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 2w16_1_B DATA FIRST_RESID 44 DATA SEQUENCE QEVEFDIPPQ ALGSALQEFG RQADIQVLYR PEEVRNKRSS AIKGKLEPNQ DATA SEQUENCE AITELLRGTG ASVDFQGNAI TISVXXXXXX XXXXXXXXXX XXQLGTITED DATA SEQUENCE SGSYTPGTIA TATRLVLTPR ETPQSITVVT RQNMDDFGLN NIDDVMRHTP DATA SEQUENCE GITVSAYDTD RNNYYARGFS INNFQYDGIP STARNVGYSA GNTLSDMAIY DATA SEQUENCE DRVEVLKGAT GLLTGAGSLG ATINLIRKKP THEFKGHVEL GAGSWDNYRS DATA SEQUENCE ELDVSGPLTE SGNVRGRAVA AYQDKHSFMD HYERKTSVYY GILEFDLNPD DATA SEQUENCE TMLTVGADYQ DNDPKGSGWS GSFPLFDSQG NRNDVSRSFN NGAKWSSWEQ DATA SEQUENCE YTRTVFANLE HNFANGWVGK VQLDHKINGY HAPLGAIMGD WPAPDNSAKI DATA SEQUENCE VAQKYTGETK SNSLDIYLTG PFQFLGREHE LVVGTSASFS HWEGKSYWNL DATA SEQUENCE RNYDNTTDDF INWDGDIGKP DWGTPSQYID DKTRQLGSYM TARFNVTDDL DATA SEQUENCE NLFLGGRVVD YRVTGLNPTI RESGRFIPYV GAVYDLNDTY SVYASYTDIF DATA SEQUENCE MPQDSWYRDS SNKLLEPDEG QNYEIGIKGE YLDGRLNTSL AYFEIHEENR DATA SEQUENCE AEEDALYNSK PTNPAITYAY KGIKAKTKGY EAEISGELAP GWQVQAGYTH DATA SEQUENCE KIIRDDSGKK VSTWEPQDQL SLYTSYKFKG ALDKLTVGGG ARWQGKSWQM DATA SEQUENCE VYNNPRSRWE KFSQEDYWLV DLMARYQITD KLSASVNVNN VFDKTYYTNI DATA SEQUENCE GFYTSASYGD PRNLMFSTRW DF 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 176.021 176.000 0.035 0.000 1.003 44 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 44 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 45 E N 1.220 121.441 120.200 0.035 0.000 2.166 45 E HA 0.251 4.603 4.350 0.003 0.000 0.279 45 E C -0.894 175.720 176.600 0.024 0.000 1.095 45 E CA -0.072 56.361 56.400 0.055 0.000 0.888 45 E CB 1.018 30.750 29.700 0.054 0.000 1.041 45 E HN 0.129 nan 8.360 nan 0.000 0.414 46 V N 3.489 123.418 119.914 0.024 0.000 2.539 46 V HA 0.068 4.189 4.120 0.003 0.000 0.292 46 V C 0.193 176.148 176.094 -0.232 0.000 1.045 46 V CA -0.581 61.627 62.300 -0.154 0.000 0.945 46 V CB 1.708 33.350 31.823 -0.301 0.000 0.993 46 V HN 0.633 nan 8.190 nan 0.000 0.464 47 E N 2.926 122.954 120.200 -0.286 0.000 2.217 47 E HA 0.335 4.686 4.350 0.003 0.000 0.279 47 E C -1.311 175.058 176.600 -0.385 0.000 1.068 47 E CA 0.181 56.459 56.400 -0.203 0.000 0.882 47 E CB 0.281 29.905 29.700 -0.127 0.000 1.039 47 E HN 0.384 nan 8.360 nan 0.000 0.418 48 F N 2.701 122.644 119.950 -0.011 0.000 2.492 48 F HA 0.365 4.894 4.527 0.002 0.000 0.327 48 F C 0.021 175.827 175.800 0.009 0.000 1.079 48 F CA -0.779 57.215 58.000 -0.010 0.000 0.967 48 F CB 1.722 40.733 39.000 0.017 0.000 1.169 48 F HN 0.307 nan 8.300 nan 0.000 0.472 49 D N 3.507 124.031 120.400 0.207 0.000 2.328 49 D HA 0.346 4.988 4.640 0.003 0.000 0.243 49 D C -1.248 175.135 176.300 0.139 0.000 1.324 49 D CA -0.017 54.068 54.000 0.142 0.000 0.966 49 D CB 0.447 41.293 40.800 0.077 0.000 1.324 49 D HN 0.417 nan 8.370 nan 0.000 0.549 50 I N 4.761 125.418 120.570 0.147 0.000 2.466 50 I HA 0.308 4.480 4.170 0.003 0.000 0.279 50 I C -2.230 173.930 176.117 0.072 0.000 1.033 50 I CA -1.832 59.538 61.300 0.117 0.000 1.123 50 I CB 1.974 40.069 38.000 0.157 0.000 1.237 50 I HN 0.048 nan 8.210 nan 0.000 0.460 51 P HA 0.277 nan 4.420 nan 0.000 0.274 51 P C -2.649 174.666 177.300 0.025 0.000 1.237 51 P CA -1.883 61.238 63.100 0.036 0.000 0.793 51 P CB -0.241 31.478 31.700 0.030 0.000 0.977 52 P HA 0.066 nan 4.420 nan 0.000 0.266 52 P C -0.278 177.024 177.300 0.003 0.000 1.215 52 P CA 0.698 63.800 63.100 0.004 0.000 0.763 52 P CB 0.043 31.744 31.700 0.001 0.000 0.806 53 Q N 2.031 121.829 119.800 -0.004 0.000 2.782 53 Q HA 0.687 5.029 4.340 0.003 0.000 0.308 53 Q C -1.283 174.707 176.000 -0.017 0.000 0.883 53 Q CA -1.402 54.399 55.803 -0.004 0.000 0.755 53 Q CB 0.738 29.479 28.738 0.005 0.000 1.454 53 Q HN 0.267 nan 8.270 nan 0.000 0.452 54 A N 1.078 123.888 122.820 -0.017 0.000 2.567 54 A HA 0.091 4.412 4.320 0.003 0.000 0.240 54 A C 0.854 178.406 177.584 -0.054 0.000 1.053 54 A CA -0.202 51.817 52.037 -0.030 0.000 0.755 54 A CB -0.039 18.948 19.000 -0.021 0.000 0.978 54 A HN 0.712 nan 8.150 nan 0.000 0.507 55 L N 4.045 125.221 121.223 -0.079 0.000 2.051 55 L HA -0.155 4.187 4.340 0.003 0.000 0.214 55 L C 2.347 179.095 176.870 -0.203 0.000 1.076 55 L CA 2.903 57.664 54.840 -0.132 0.000 0.758 55 L CB -1.211 40.761 42.059 -0.144 0.000 0.890 55 L HN 0.851 nan 8.230 nan 0.000 0.433 56 G N -1.437 107.249 108.800 -0.191 0.000 2.514 56 G HA2 -0.341 3.621 3.960 0.003 0.000 0.217 56 G HA3 -0.341 3.621 3.960 0.003 0.000 0.217 56 G C 1.565 176.390 174.900 -0.124 0.000 1.198 56 G CA 1.433 46.392 45.100 -0.234 0.000 0.780 56 G HN 0.592 nan 8.290 nan 0.000 0.565 57 S N 1.293 116.969 115.700 -0.040 0.000 2.406 57 S HA 0.223 4.694 4.470 0.003 0.000 0.228 57 S C 2.629 177.239 174.600 0.017 0.000 1.020 57 S CA 1.343 59.548 58.200 0.008 0.000 0.965 57 S CB -0.482 62.728 63.200 0.018 0.000 0.798 57 S HN 0.667 nan 8.310 nan 0.000 0.488 58 A N 2.805 125.620 122.820 -0.008 0.000 1.869 58 A HA -0.094 4.227 4.320 0.003 0.000 0.218 58 A C 2.308 179.922 177.584 0.051 0.000 1.203 58 A CA 1.936 53.983 52.037 0.017 0.000 0.638 58 A CB -1.183 17.802 19.000 -0.025 0.000 0.831 58 A HN 0.534 nan 8.150 nan 0.000 0.450 59 L N -1.143 120.054 121.223 -0.044 0.000 2.083 59 L HA -0.264 4.078 4.340 0.003 0.000 0.209 59 L C 2.941 179.904 176.870 0.154 0.000 1.083 59 L CA 1.701 56.531 54.840 -0.017 0.000 0.752 59 L CB -0.626 41.261 42.059 -0.288 0.000 0.899 59 L HN 0.527 nan 8.230 nan 0.000 0.433 60 Q N -0.339 119.541 119.800 0.132 0.000 2.119 60 Q HA -0.263 4.079 4.340 0.003 0.000 0.201 60 Q C 2.091 178.181 176.000 0.150 0.000 0.972 60 Q CA 1.638 57.542 55.803 0.167 0.000 0.847 60 Q CB -0.035 28.784 28.738 0.135 0.000 0.903 60 Q HN 0.457 nan 8.270 nan 0.000 0.433 61 E N 0.136 120.420 120.200 0.139 0.000 2.152 61 E HA -0.165 4.187 4.350 0.003 0.000 0.192 61 E C 1.509 178.226 176.600 0.195 0.000 0.983 61 E CA 0.460 56.942 56.400 0.136 0.000 0.818 61 E CB -0.072 29.697 29.700 0.115 0.000 0.758 61 E HN 0.273 nan 8.360 nan 0.000 0.467 62 F N 0.402 120.425 119.950 0.122 0.000 2.161 62 F HA -0.072 4.457 4.527 0.003 0.000 0.300 62 F C 1.961 177.885 175.800 0.207 0.000 1.089 62 F CA 1.902 60.017 58.000 0.193 0.000 1.282 62 F CB -0.531 38.536 39.000 0.110 0.000 1.010 62 F HN 0.112 nan 8.300 nan 0.000 0.485 63 G N -0.364 108.606 108.800 0.282 0.000 2.402 63 G HA2 -0.220 3.741 3.960 0.003 0.000 0.216 63 G HA3 -0.220 3.741 3.960 0.003 0.000 0.216 63 G C 1.846 176.798 174.900 0.086 0.000 1.162 63 G CA 0.557 45.777 45.100 0.201 0.000 0.777 63 G HN 0.268 nan 8.290 nan 0.000 0.539 64 R N -0.232 120.309 120.500 0.068 0.000 2.070 64 R HA -0.044 4.298 4.340 0.003 0.000 0.233 64 R C 2.846 179.125 176.300 -0.034 0.000 1.137 64 R CA 1.671 57.787 56.100 0.027 0.000 0.945 64 R CB -0.240 30.080 30.300 0.034 0.000 0.845 64 R HN 0.403 nan 8.270 nan 0.000 0.430 65 Q N -1.045 118.706 119.800 -0.081 0.000 2.172 65 Q HA -0.043 4.299 4.340 0.003 0.000 0.200 65 Q C 1.720 177.500 176.000 -0.366 0.000 0.964 65 Q CA 1.388 57.058 55.803 -0.222 0.000 0.855 65 Q CB 0.192 28.792 28.738 -0.229 0.000 0.918 65 Q HN 0.335 nan 8.270 nan 0.000 0.444 66 A N 0.586 123.218 122.820 -0.312 0.000 2.195 66 A HA -0.022 4.300 4.320 0.003 0.000 0.210 66 A C 0.396 177.929 177.584 -0.084 0.000 1.165 66 A CA 0.574 52.454 52.037 -0.262 0.000 0.806 66 A CB 0.166 19.012 19.000 -0.256 0.000 0.847 66 A HN 0.418 nan 8.150 nan 0.000 0.482 67 D N -1.751 118.627 120.400 -0.036 0.000 2.686 67 D HA -0.180 4.462 4.640 0.003 0.000 0.235 67 D C -0.621 175.733 176.300 0.089 0.000 1.160 67 D CA 0.761 54.785 54.000 0.041 0.000 0.645 67 D CB -1.474 39.346 40.800 0.033 0.000 1.039 67 D HN 0.302 nan 8.370 nan 0.000 0.423 68 I N 0.889 121.532 120.570 0.122 0.000 2.607 68 I HA 0.274 4.446 4.170 0.003 0.000 0.290 68 I C -0.380 175.859 176.117 0.203 0.000 1.129 68 I CA -0.701 60.703 61.300 0.174 0.000 1.042 68 I CB 1.793 39.920 38.000 0.213 0.000 1.242 68 I HN 0.114 nan 8.210 nan 0.000 0.421 69 Q N 5.049 124.963 119.800 0.191 0.000 2.337 69 Q HA 0.518 4.859 4.340 0.003 0.000 0.270 69 Q C -1.617 174.492 176.000 0.183 0.000 1.002 69 Q CA 0.106 56.019 55.803 0.183 0.000 0.888 69 Q CB 0.983 29.826 28.738 0.175 0.000 1.222 69 Q HN 0.478 nan 8.270 nan 0.000 0.400 70 V N 5.865 125.892 119.914 0.187 0.000 2.495 70 V HA 0.472 4.593 4.120 0.003 0.000 0.298 70 V C -0.405 175.791 176.094 0.171 0.000 1.031 70 V CA -0.762 61.654 62.300 0.193 0.000 0.871 70 V CB 1.387 33.362 31.823 0.254 0.000 0.988 70 V HN 0.744 nan 8.190 nan 0.000 0.432 71 L N 6.107 127.410 121.223 0.134 0.000 2.346 71 L HA 0.792 5.133 4.340 0.003 0.000 0.276 71 L C -0.929 176.023 176.870 0.136 0.000 1.006 71 L CA -0.669 54.201 54.840 0.050 0.000 0.817 71 L CB 1.753 43.837 42.059 0.043 0.000 1.272 71 L HN 0.855 nan 8.230 nan 0.000 0.421 72 Y N 0.265 120.564 120.300 -0.002 0.000 2.662 72 Y HA 0.585 5.137 4.550 0.002 0.000 0.334 72 Y C -1.327 174.570 175.900 -0.005 0.000 1.185 72 Y CA -1.574 56.519 58.100 -0.013 0.000 1.074 72 Y CB 1.106 39.552 38.460 -0.023 0.000 1.330 72 Y HN 0.367 nan 8.280 nan 0.000 0.458 73 R N 2.538 123.137 120.500 0.165 0.000 2.229 73 R HA 0.370 4.711 4.340 0.003 0.000 0.328 73 R C -2.269 174.160 176.300 0.215 0.000 1.009 73 R CA -1.785 54.367 56.100 0.088 0.000 0.864 73 R CB 1.052 31.389 30.300 0.061 0.000 1.085 73 R HN 0.436 nan 8.270 nan 0.000 0.453 74 P HA -0.252 nan 4.420 nan 0.000 0.215 74 P C 0.810 178.187 177.300 0.128 0.000 1.153 74 P CA 1.191 64.423 63.100 0.220 0.000 0.853 74 P CB 0.214 31.985 31.700 0.118 0.000 0.788 75 E N 0.757 121.004 120.200 0.077 0.000 2.171 75 E HA -0.241 4.111 4.350 0.003 0.000 0.197 75 E C 1.543 178.169 176.600 0.043 0.000 0.997 75 E CA 1.418 57.847 56.400 0.049 0.000 0.810 75 E CB -1.033 28.686 29.700 0.033 0.000 0.738 75 E HN 0.413 nan 8.360 nan 0.000 0.467 76 E N 0.628 120.863 120.200 0.057 0.000 2.230 76 E HA -0.054 4.298 4.350 0.003 0.000 0.192 76 E C 2.080 178.690 176.600 0.017 0.000 0.987 76 E CA 1.098 57.520 56.400 0.037 0.000 0.841 76 E CB 0.361 30.087 29.700 0.043 0.000 0.783 76 E HN 0.328 nan 8.360 nan 0.000 0.481 77 V N -0.491 119.436 119.914 0.021 0.000 3.621 77 V HA 0.114 4.236 4.120 0.003 0.000 0.285 77 V C 1.981 178.055 176.094 -0.034 0.000 1.346 77 V CA 0.386 62.660 62.300 -0.042 0.000 1.104 77 V CB -0.110 31.623 31.823 -0.149 0.000 0.913 77 V HN 0.085 nan 8.190 nan 0.000 0.432 78 R N 1.564 122.065 120.500 0.001 0.000 2.159 78 R HA -0.043 4.299 4.340 0.003 0.000 0.237 78 R C 0.789 177.084 176.300 -0.008 0.000 1.131 78 R CA 2.353 58.456 56.100 0.005 0.000 0.982 78 R CB -0.656 29.656 30.300 0.020 0.000 0.868 78 R HN 0.631 nan 8.270 nan 0.000 0.453 79 N N 0.020 118.712 118.700 -0.013 0.000 2.610 79 N HA 0.166 4.908 4.740 0.003 0.000 0.307 79 N C -1.511 173.986 175.510 -0.021 0.000 1.813 79 N CA -0.472 52.569 53.050 -0.014 0.000 0.901 79 N CB 0.895 39.377 38.487 -0.008 0.000 1.354 79 N HN 0.041 nan 8.380 nan 0.000 0.491 80 K N 0.712 121.092 120.400 -0.033 0.000 2.395 80 K HA 0.465 4.786 4.320 0.003 0.000 0.247 80 K C -0.728 175.845 176.600 -0.045 0.000 0.973 80 K CA -0.702 55.561 56.287 -0.040 0.000 0.828 80 K CB 2.647 35.115 32.500 -0.052 0.000 1.272 80 K HN 0.053 nan 8.250 nan 0.000 0.439 81 R N 1.187 121.662 120.500 -0.041 0.000 2.494 81 R HA 0.226 4.568 4.340 0.003 0.000 0.305 81 R C -0.340 175.933 176.300 -0.044 0.000 0.959 81 R CA -0.254 55.824 56.100 -0.037 0.000 0.864 81 R CB 1.405 31.690 30.300 -0.025 0.000 1.159 81 R HN 0.874 nan 8.270 nan 0.000 0.446 82 S N 2.411 118.084 115.700 -0.046 0.000 2.585 82 S HA 0.222 4.694 4.470 0.003 0.000 0.273 82 S C -0.076 174.504 174.600 -0.033 0.000 1.339 82 S CA -0.658 57.513 58.200 -0.049 0.000 1.028 82 S CB 1.187 64.360 63.200 -0.045 0.000 0.906 82 S HN 0.607 nan 8.310 nan 0.000 0.528 83 S N 1.398 117.077 115.700 -0.037 0.000 2.616 83 S HA 0.691 5.162 4.470 0.003 0.000 0.277 83 S C 0.199 174.790 174.600 -0.014 0.000 1.234 83 S CA -0.705 57.481 58.200 -0.024 0.000 1.028 83 S CB 0.927 64.111 63.200 -0.026 0.000 0.988 83 S HN 1.260 nan 8.310 nan 0.000 0.522 84 A N 2.402 125.221 122.820 -0.002 0.000 2.548 84 A HA 0.427 4.748 4.320 0.003 0.000 0.247 84 A C 0.370 177.961 177.584 0.012 0.000 1.067 84 A CA -0.465 51.580 52.037 0.012 0.000 0.757 84 A CB -0.939 18.071 19.000 0.016 0.000 0.996 84 A HN 0.898 nan 8.150 nan 0.000 0.504 85 I N -0.316 120.269 120.570 0.026 0.000 2.562 85 I HA 0.933 5.105 4.170 0.003 0.000 0.301 85 I C -0.446 175.720 176.117 0.082 0.000 1.003 85 I CA -1.140 60.178 61.300 0.030 0.000 1.127 85 I CB 2.121 40.104 38.000 -0.028 0.000 1.304 85 I HN 0.541 nan 8.210 nan 0.000 0.446 86 K N 3.467 123.923 120.400 0.094 0.000 2.569 86 K HA 0.684 5.005 4.320 0.003 0.000 0.259 86 K C -0.632 176.037 176.600 0.115 0.000 0.932 86 K CA 0.379 56.733 56.287 0.112 0.000 0.833 86 K CB 1.816 34.360 32.500 0.073 0.000 1.340 86 K HN 1.458 nan 8.250 nan 0.000 0.429 87 G N 2.354 111.231 108.800 0.127 0.000 2.663 87 G HA2 -0.127 3.834 3.960 0.003 0.000 0.686 87 G HA3 -0.127 3.834 3.960 0.003 0.000 0.686 87 G C -1.395 173.593 174.900 0.146 0.000 1.288 87 G CA -0.532 44.630 45.100 0.105 0.000 0.836 87 G HN 0.634 nan 8.290 nan 0.000 0.584 88 K N 0.535 120.996 120.400 0.101 0.000 2.307 88 K HA 0.400 4.722 4.320 0.003 0.000 0.285 88 K C 0.408 177.094 176.600 0.143 0.000 1.073 88 K CA 0.035 56.384 56.287 0.103 0.000 0.996 88 K CB -0.542 31.989 32.500 0.052 0.000 0.994 88 K HN 0.455 nan 8.250 nan 0.000 0.452 89 L N 2.116 123.487 121.223 0.247 0.000 2.301 89 L HA 0.431 4.773 4.340 0.003 0.000 0.264 89 L C 0.182 177.201 176.870 0.248 0.000 1.016 89 L CA -1.401 53.568 54.840 0.216 0.000 0.821 89 L CB 1.323 43.489 42.059 0.179 0.000 1.346 89 L HN 0.385 nan 8.230 nan 0.000 0.429 90 E N 1.409 121.707 120.200 0.163 0.000 2.414 90 E HA 0.037 4.389 4.350 0.003 0.000 0.263 90 E C -1.729 175.014 176.600 0.238 0.000 1.000 90 E CA -1.359 55.136 56.400 0.158 0.000 0.914 90 E CB 0.957 30.706 29.700 0.083 0.000 0.948 90 E HN 0.317 nan 8.360 nan 0.000 0.444 91 P HA -0.215 nan 4.420 nan 0.000 0.215 91 P C 1.016 178.547 177.300 0.385 0.000 1.157 91 P CA 1.582 64.942 63.100 0.433 0.000 0.874 91 P CB 0.127 32.058 31.700 0.384 0.000 0.790 92 N N 0.054 118.887 118.700 0.221 0.000 2.166 92 N HA -0.205 4.537 4.740 0.003 0.000 0.186 92 N C 1.795 177.390 175.510 0.141 0.000 1.019 92 N CA 1.517 54.678 53.050 0.185 0.000 0.856 92 N CB -1.392 36.977 38.487 -0.197 0.000 0.993 92 N HN 0.249 nan 8.380 nan 0.000 0.426 93 Q N -0.401 119.448 119.800 0.082 0.000 2.230 93 Q HA 0.141 4.482 4.340 0.003 0.000 0.202 93 Q C 1.792 177.794 176.000 0.004 0.000 0.963 93 Q CA 1.056 56.884 55.803 0.041 0.000 0.866 93 Q CB -0.056 28.705 28.738 0.038 0.000 0.931 93 Q HN 0.549 nan 8.270 nan 0.000 0.452 94 A N 0.606 123.426 122.820 -0.000 0.000 1.855 94 A HA -0.128 4.194 4.320 0.003 0.000 0.213 94 A C 1.889 179.376 177.584 -0.161 0.000 1.195 94 A CA 0.959 52.901 52.037 -0.159 0.000 0.610 94 A CB -0.534 18.130 19.000 -0.561 0.000 0.837 94 A HN 0.454 nan 8.150 nan 0.000 0.444 95 I N -0.267 120.162 120.570 -0.235 0.000 2.361 95 I HA -0.151 4.020 4.170 0.003 0.000 0.251 95 I C 2.273 178.219 176.117 -0.285 0.000 1.133 95 I CA 2.099 63.027 61.300 -0.620 0.000 1.413 95 I CB -0.524 36.977 38.000 -0.833 0.000 1.073 95 I HN 0.267 nan 8.210 nan 0.000 0.424 96 T N -0.007 114.474 114.554 -0.121 0.000 2.904 96 T HA -0.097 4.255 4.350 0.003 0.000 0.267 96 T C 1.820 176.475 174.700 -0.075 0.000 1.059 96 T CA 1.143 63.203 62.100 -0.066 0.000 1.137 96 T CB -0.087 68.784 68.868 0.005 0.000 0.879 96 T HN 0.304 nan 8.240 nan 0.000 0.467 97 E N 0.764 120.916 120.200 -0.080 0.000 2.190 97 E HA 0.105 4.457 4.350 0.003 0.000 0.191 97 E C 2.093 178.646 176.600 -0.077 0.000 0.978 97 E CA 0.226 56.588 56.400 -0.063 0.000 0.839 97 E CB -0.237 29.435 29.700 -0.045 0.000 0.787 97 E HN 0.433 nan 8.360 nan 0.000 0.473 98 L N 0.365 121.519 121.223 -0.115 0.000 2.191 98 L HA -0.070 4.271 4.340 0.003 0.000 0.212 98 L C 1.820 178.621 176.870 -0.115 0.000 1.103 98 L CA 0.903 55.676 54.840 -0.111 0.000 0.769 98 L CB 0.014 41.986 42.059 -0.146 0.000 0.908 98 L HN 0.072 nan 8.230 nan 0.000 0.438 99 L N -0.354 120.790 121.223 -0.132 0.000 2.592 99 L HA 0.110 4.451 4.340 0.003 0.000 0.227 99 L C 1.025 177.849 176.870 -0.078 0.000 1.127 99 L CA -0.244 54.526 54.840 -0.116 0.000 0.884 99 L CB -0.358 41.619 42.059 -0.136 0.000 1.065 99 L HN 0.124 nan 8.230 nan 0.000 0.457 100 R N 0.409 120.871 120.500 -0.063 0.000 2.489 100 R HA 0.215 4.557 4.340 0.003 0.000 0.287 100 R C 1.169 177.446 176.300 -0.038 0.000 1.053 100 R CA 1.012 57.085 56.100 -0.044 0.000 1.036 100 R CB 0.573 30.853 30.300 -0.034 0.000 0.966 100 R HN 0.306 nan 8.270 nan 0.000 0.432 101 G N 1.620 110.400 108.800 -0.032 0.000 2.284 101 G HA2 -0.401 3.560 3.960 0.003 0.000 0.247 101 G HA3 -0.401 3.560 3.960 0.003 0.000 0.247 101 G C 0.928 175.809 174.900 -0.032 0.000 1.012 101 G CA 0.867 45.950 45.100 -0.028 0.000 0.618 101 G HN 0.700 nan 8.290 nan 0.000 0.521 102 T N -1.255 113.273 114.554 -0.043 0.000 2.951 102 T HA 0.343 4.695 4.350 0.003 0.000 0.268 102 T C 2.578 177.254 174.700 -0.040 0.000 1.073 102 T CA 1.975 64.046 62.100 -0.047 0.000 1.134 102 T CB -0.416 68.412 68.868 -0.067 0.000 0.884 102 T HN 2.369 nan 8.240 nan 0.000 0.479 103 G N 1.223 110.001 108.800 -0.037 0.000 2.176 103 G HA2 0.052 4.014 3.960 0.003 0.000 0.252 103 G HA3 0.052 4.014 3.960 0.003 0.000 0.252 103 G C 0.114 174.994 174.900 -0.034 0.000 1.024 103 G CA 0.081 45.163 45.100 -0.030 0.000 0.755 103 G HN 1.258 nan 8.290 nan 0.000 0.507 104 A N -0.407 122.384 122.820 -0.047 0.000 2.325 104 A HA 0.946 5.268 4.320 0.003 0.000 0.333 104 A C 0.512 178.061 177.584 -0.059 0.000 1.155 104 A CA 0.579 52.584 52.037 -0.054 0.000 0.814 104 A CB 1.322 20.279 19.000 -0.072 0.000 1.206 104 A HN 1.712 nan 8.150 nan 0.000 0.482 105 S N -0.150 115.517 115.700 -0.055 0.000 2.739 105 S HA 0.825 5.296 4.470 0.003 0.000 0.306 105 S C -0.509 174.035 174.600 -0.093 0.000 1.115 105 S CA -0.646 57.520 58.200 -0.057 0.000 0.985 105 S CB 1.366 64.548 63.200 -0.030 0.000 1.133 105 S HN 1.094 nan 8.310 nan 0.000 0.541 106 V N 0.560 120.409 119.914 -0.109 0.000 2.588 106 V HA 0.574 4.695 4.120 0.003 0.000 0.304 106 V C -1.211 174.745 176.094 -0.231 0.000 1.042 106 V CA -0.762 61.399 62.300 -0.231 0.000 0.877 106 V CB 1.557 33.179 31.823 -0.336 0.000 0.996 106 V HN 0.850 nan 8.190 nan 0.000 0.425 107 D N 1.960 122.185 120.400 -0.293 0.000 2.198 107 D HA 0.659 5.301 4.640 0.003 0.000 0.247 107 D C -0.738 175.305 176.300 -0.429 0.000 1.010 107 D CA -0.185 53.692 54.000 -0.205 0.000 0.880 107 D CB 1.759 42.505 40.800 -0.089 0.000 1.209 107 D HN 0.465 nan 8.370 nan 0.000 0.451 108 F N 1.045 121.002 119.950 0.012 0.000 2.739 108 F HA 0.256 4.784 4.527 0.002 0.000 0.345 108 F C 0.523 176.329 175.800 0.010 0.000 1.373 108 F CA -0.575 57.439 58.000 0.023 0.000 1.160 108 F CB 0.486 39.506 39.000 0.032 0.000 1.137 108 F HN 0.050 nan 8.300 nan 0.000 0.524 109 Q N 0.668 120.520 119.800 0.086 0.000 2.245 109 Q HA 0.602 4.944 4.340 0.003 0.000 0.256 109 Q C 0.620 176.609 176.000 -0.018 0.000 0.942 109 Q CA 0.105 55.930 55.803 0.037 0.000 0.896 109 Q CB 1.987 30.727 28.738 0.002 0.000 1.272 109 Q HN 0.636 nan 8.270 nan 0.000 0.442 110 G N 2.844 111.634 108.800 -0.016 0.000 2.642 110 G HA2 -0.265 3.697 3.960 0.003 0.000 0.231 110 G HA3 -0.265 3.697 3.960 0.003 0.000 0.231 110 G C -0.108 174.821 174.900 0.048 0.000 1.338 110 G CA -0.155 44.930 45.100 -0.024 0.000 0.883 110 G HN 0.780 nan 8.290 nan 0.000 0.570 111 N N 1.761 120.502 118.700 0.069 0.000 2.327 111 N HA 0.462 5.204 4.740 0.003 0.000 0.231 111 N C 0.342 175.928 175.510 0.127 0.000 1.130 111 N CA 0.856 53.969 53.050 0.105 0.000 0.845 111 N CB 0.777 39.324 38.487 0.100 0.000 1.073 111 N HN 1.088 nan 8.380 nan 0.000 0.496 112 A N 0.809 123.695 122.820 0.110 0.000 2.449 112 A HA 0.600 4.922 4.320 0.003 0.000 0.302 112 A C -0.161 177.456 177.584 0.056 0.000 1.048 112 A CA -0.827 51.277 52.037 0.111 0.000 0.708 112 A CB 1.184 20.256 19.000 0.121 0.000 1.274 112 A HN 0.271 nan 8.150 nan 0.000 0.410 113 I N 0.508 121.096 120.570 0.031 0.000 2.474 113 I HA 0.710 4.882 4.170 0.003 0.000 0.287 113 I C 0.227 176.281 176.117 -0.104 0.000 1.048 113 I CA 0.096 61.302 61.300 -0.156 0.000 1.383 113 I CB 1.572 39.417 38.000 -0.258 0.000 1.412 113 I HN 0.616 nan 8.210 nan 0.000 0.531 114 T N 5.777 120.235 114.554 -0.160 0.000 2.863 114 T HA 0.661 5.013 4.350 0.003 0.000 0.285 114 T C -0.506 174.136 174.700 -0.096 0.000 1.009 114 T CA -0.788 61.269 62.100 -0.071 0.000 0.989 114 T CB 1.412 70.259 68.868 -0.034 0.000 1.004 114 T HN 0.537 nan 8.240 nan 0.000 0.455 115 I N 3.543 124.098 120.570 -0.025 0.000 2.474 115 I HA 0.623 4.795 4.170 0.003 0.000 0.294 115 I C 0.278 176.397 176.117 0.003 0.000 1.005 115 I CA -0.633 60.645 61.300 -0.037 0.000 1.113 115 I CB 1.799 39.781 38.000 -0.030 0.000 1.289 115 I HN 1.046 nan 8.210 nan 0.000 0.436 116 S N 4.724 120.411 115.700 -0.020 0.000 2.638 116 S HA 0.848 5.320 4.470 0.003 0.000 0.274 116 S C -0.974 173.617 174.600 -0.014 0.000 1.157 116 S CA -0.641 57.556 58.200 -0.004 0.000 0.826 116 S CB 2.360 65.557 63.200 -0.005 0.000 1.139 116 S HN 0.265 nan 8.310 nan 0.000 0.474 137 L N 0.495 121.763 121.223 0.074 0.000 2.607 137 L HA 0.397 4.738 4.340 0.003 0.000 0.228 137 L C 0.942 177.829 176.870 0.028 0.000 1.123 137 L CA 0.782 55.649 54.840 0.046 0.000 0.890 137 L CB 0.813 42.901 42.059 0.049 0.000 1.103 137 L HN 0.289 nan 8.230 nan 0.000 0.468 138 G N -0.377 108.445 108.800 0.037 0.000 2.434 138 G HA2 -0.148 3.813 3.960 0.003 0.000 0.671 138 G HA3 -0.148 3.813 3.960 0.003 0.000 0.671 138 G C -0.306 174.617 174.900 0.037 0.000 1.280 138 G CA -0.503 44.614 45.100 0.028 0.000 0.975 138 G HN 0.011 nan 8.290 nan 0.000 0.510 139 T N -0.466 114.108 114.554 0.033 0.000 2.779 139 T HA 0.561 4.912 4.350 0.003 0.000 0.296 139 T C 1.020 175.746 174.700 0.045 0.000 0.938 139 T CA -0.214 61.910 62.100 0.040 0.000 1.119 139 T CB 0.788 69.678 68.868 0.036 0.000 0.891 139 T HN 0.805 nan 8.240 nan 0.000 0.526 140 I N 4.025 124.628 120.570 0.055 0.000 3.017 140 I HA -0.095 4.076 4.170 0.003 0.000 0.310 140 I C 1.978 178.130 176.117 0.058 0.000 1.220 140 I CA 0.927 62.264 61.300 0.062 0.000 1.450 140 I CB 0.581 38.623 38.000 0.071 0.000 1.317 140 I HN 0.998 nan 8.210 nan 0.000 0.570 141 T N 0.951 115.541 114.554 0.061 0.000 3.000 141 T HA 0.084 4.435 4.350 0.003 0.000 0.248 141 T C 0.726 175.467 174.700 0.069 0.000 1.034 141 T CA -0.367 61.770 62.100 0.063 0.000 1.060 141 T CB -0.166 68.738 68.868 0.061 0.000 0.983 141 T HN 0.621 nan 8.240 nan 0.000 0.482 142 E N 1.696 121.936 120.200 0.067 0.000 2.608 142 E HA -0.067 4.284 4.350 0.003 0.000 0.259 142 E C -0.140 176.496 176.600 0.060 0.000 0.951 142 E CA 0.567 57.006 56.400 0.065 0.000 0.945 142 E CB 0.013 29.756 29.700 0.072 0.000 0.916 142 E HN 0.255 nan 8.360 nan 0.000 0.477 143 D N 1.258 121.690 120.400 0.053 0.000 2.495 143 D HA -0.271 4.370 4.640 0.003 0.000 0.175 143 D C 1.146 177.476 176.300 0.050 0.000 1.040 143 D CA 1.692 55.720 54.000 0.048 0.000 1.049 143 D CB -1.510 39.320 40.800 0.050 0.000 1.105 143 D HN 0.496 nan 8.370 nan 0.000 0.457 144 S N -0.493 115.241 115.700 0.057 0.000 2.402 144 S HA 0.162 4.633 4.470 0.003 0.000 0.229 144 S C 2.009 176.643 174.600 0.057 0.000 1.021 144 S CA 2.229 60.463 58.200 0.055 0.000 0.974 144 S CB 0.174 63.410 63.200 0.060 0.000 0.800 144 S HN 1.309 nan 8.310 nan 0.000 0.484 145 G N 0.358 109.201 108.800 0.071 0.000 2.179 145 G HA2 -0.254 3.708 3.960 0.003 0.000 0.260 145 G HA3 -0.254 3.708 3.960 0.003 0.000 0.260 145 G C 0.147 175.111 174.900 0.107 0.000 0.977 145 G CA 0.497 45.644 45.100 0.077 0.000 0.641 145 G HN 1.155 nan 8.290 nan 0.000 0.533 146 S N -1.208 114.570 115.700 0.130 0.000 2.608 146 S HA 0.701 5.172 4.470 0.003 0.000 0.291 146 S C 0.923 175.720 174.600 0.328 0.000 1.146 146 S CA -0.558 57.731 58.200 0.149 0.000 1.043 146 S CB 0.895 64.150 63.200 0.091 0.000 1.037 146 S HN 0.270 nan 8.310 nan 0.000 0.520 147 Y N 1.732 122.065 120.300 0.054 0.000 2.466 147 Y HA 0.294 4.846 4.550 0.002 0.000 0.272 147 Y C 1.509 177.428 175.900 0.033 0.000 1.169 147 Y CA -0.185 57.948 58.100 0.054 0.000 1.285 147 Y CB -0.468 38.035 38.460 0.071 0.000 1.078 147 Y HN 0.491 nan 8.280 nan 0.000 0.523 148 T N 3.212 117.869 114.554 0.172 0.000 2.902 148 T HA 0.363 4.715 4.350 0.003 0.000 0.283 148 T C -2.537 172.207 174.700 0.072 0.000 1.009 148 T CA -1.859 60.300 62.100 0.098 0.000 1.051 148 T CB 1.430 70.341 68.868 0.071 0.000 0.999 148 T HN -0.142 nan 8.240 nan 0.000 0.474 149 P HA 0.309 nan 4.420 nan 0.000 0.277 149 P C 0.534 177.850 177.300 0.027 0.000 1.240 149 P CA -0.331 62.787 63.100 0.030 0.000 0.798 149 P CB 1.086 32.791 31.700 0.009 0.000 0.979 150 G N 1.648 110.463 108.800 0.025 0.000 2.624 150 G HA2 0.132 4.093 3.960 0.003 0.000 0.216 150 G HA3 0.132 4.093 3.960 0.003 0.000 0.216 150 G C 0.097 175.005 174.900 0.013 0.000 1.274 150 G CA 0.754 45.867 45.100 0.022 0.000 0.856 150 G HN 0.709 nan 8.290 nan 0.000 0.555 151 T N -1.241 113.320 114.554 0.012 0.000 2.916 151 T HA 0.692 5.043 4.350 0.003 0.000 0.292 151 T C -0.563 174.135 174.700 -0.002 0.000 1.064 151 T CA -0.752 61.351 62.100 0.005 0.000 1.011 151 T CB 2.170 71.045 68.868 0.011 0.000 1.152 151 T HN 0.720 nan 8.240 nan 0.000 0.510 152 I N -2.064 118.498 120.570 -0.013 0.000 2.827 152 I HA 0.766 4.938 4.170 0.003 0.000 0.298 152 I C -0.092 176.003 176.117 -0.036 0.000 1.235 152 I CA -1.720 59.563 61.300 -0.027 0.000 1.021 152 I CB 2.118 40.091 38.000 -0.046 0.000 1.259 152 I HN 0.794 nan 8.210 nan 0.000 0.427 153 A N 2.580 125.373 122.820 -0.044 0.000 2.630 153 A HA 0.346 4.668 4.320 0.003 0.000 0.290 153 A C 1.075 178.594 177.584 -0.108 0.000 1.267 153 A CA -0.103 51.895 52.037 -0.063 0.000 0.950 153 A CB -0.511 18.464 19.000 -0.042 0.000 1.144 153 A HN 0.842 nan 8.150 nan 0.000 0.527 154 T N -0.191 114.295 114.554 -0.113 0.000 2.851 154 T HA 0.039 4.391 4.350 0.003 0.000 0.262 154 T C 2.287 176.884 174.700 -0.172 0.000 1.043 154 T CA 1.400 63.415 62.100 -0.141 0.000 1.140 154 T CB -0.098 68.691 68.868 -0.132 0.000 0.872 154 T HN 0.550 nan 8.240 nan 0.000 0.446 155 A N 1.849 124.569 122.820 -0.167 0.000 1.855 155 A HA -0.049 4.273 4.320 0.003 0.000 0.215 155 A C 2.472 179.886 177.584 -0.285 0.000 1.191 155 A CA 2.120 54.042 52.037 -0.193 0.000 0.613 155 A CB -0.781 18.115 19.000 -0.174 0.000 0.829 155 A HN 0.583 nan 8.150 nan 0.000 0.442 156 T N -7.593 106.809 114.554 -0.254 0.000 3.016 156 T HA 0.398 4.750 4.350 0.003 0.000 0.271 156 T C 0.791 175.380 174.700 -0.186 0.000 0.968 156 T CA 0.728 62.664 62.100 -0.272 0.000 0.891 156 T CB 0.585 69.331 68.868 -0.203 0.000 1.149 156 T HN 0.359 nan 8.240 nan 0.000 0.524 157 R N -0.712 119.680 120.500 -0.179 0.000 3.426 157 R HA -0.069 4.272 4.340 0.003 0.000 0.478 157 R C -0.535 175.715 176.300 -0.083 0.000 0.673 157 R CA 0.873 56.860 56.100 -0.189 0.000 1.455 157 R CB -2.356 27.765 30.300 -0.298 0.000 2.122 157 R HN 0.563 nan 8.270 nan 0.000 0.418 158 L N 1.338 122.540 121.223 -0.035 0.000 2.367 158 L HA 0.224 4.565 4.340 0.003 0.000 0.275 158 L C 0.478 177.355 176.870 0.012 0.000 1.129 158 L CA -0.487 54.361 54.840 0.012 0.000 0.839 158 L CB 1.084 43.184 42.059 0.068 0.000 1.133 158 L HN -0.163 nan 8.230 nan 0.000 0.453 159 V N 6.290 126.214 119.914 0.018 0.000 2.359 159 V HA 0.095 4.217 4.120 0.003 0.000 0.248 159 V C 0.421 176.527 176.094 0.022 0.000 1.091 159 V CA 0.351 62.661 62.300 0.017 0.000 1.103 159 V CB -0.690 31.148 31.823 0.024 0.000 1.176 159 V HN 0.466 nan 8.190 nan 0.000 0.488 160 L N 3.778 125.013 121.223 0.020 0.000 2.303 160 L HA 0.657 4.998 4.340 0.003 0.000 0.266 160 L C 0.740 177.614 176.870 0.008 0.000 1.011 160 L CA -0.725 54.134 54.840 0.031 0.000 0.818 160 L CB 2.371 44.468 42.059 0.064 0.000 1.326 160 L HN 0.566 nan 8.230 nan 0.000 0.435 161 T N -2.863 111.697 114.554 0.009 0.000 2.828 161 T HA 0.249 4.600 4.350 0.003 0.000 0.290 161 T C -2.069 172.616 174.700 -0.025 0.000 1.019 161 T CA -1.522 60.574 62.100 -0.006 0.000 1.031 161 T CB 1.241 70.105 68.868 -0.006 0.000 1.001 161 T HN 0.313 nan 8.240 nan 0.000 0.531 162 P HA -0.064 nan 4.420 nan 0.000 0.215 162 P C 1.716 178.964 177.300 -0.086 0.000 1.153 162 P CA 0.840 63.902 63.100 -0.063 0.000 0.853 162 P CB 0.002 31.677 31.700 -0.041 0.000 0.788 163 R N 0.505 120.973 120.500 -0.053 0.000 2.127 163 R HA -0.176 4.165 4.340 0.003 0.000 0.238 163 R C 1.734 178.014 176.300 -0.033 0.000 1.134 163 R CA 1.601 57.675 56.100 -0.044 0.000 0.975 163 R CB -0.312 29.966 30.300 -0.036 0.000 0.865 163 R HN 0.259 nan 8.270 nan 0.000 0.447 164 E N -0.650 119.544 120.200 -0.010 0.000 2.371 164 E HA -0.005 4.347 4.350 0.003 0.000 0.194 164 E C -0.196 176.429 176.600 0.042 0.000 1.012 164 E CA 0.413 56.847 56.400 0.058 0.000 0.860 164 E CB 0.423 30.172 29.700 0.082 0.000 0.811 164 E HN 0.158 nan 8.360 nan 0.000 0.502 165 T N 3.356 117.851 114.554 -0.098 0.000 2.749 165 T HA 0.126 4.478 4.350 0.003 0.000 0.295 165 T C -2.175 172.298 174.700 -0.378 0.000 0.936 165 T CA -1.339 60.624 62.100 -0.227 0.000 1.060 165 T CB 1.342 70.092 68.868 -0.198 0.000 0.904 165 T HN -0.006 nan 8.240 nan 0.000 0.500 166 P HA 0.228 nan 4.420 nan 0.000 0.220 166 P C -0.432 176.741 177.300 -0.212 0.000 1.793 166 P CA -0.099 62.820 63.100 -0.302 0.000 0.917 166 P CB 0.245 31.918 31.700 -0.046 0.000 1.755 167 Q N -0.734 118.845 119.800 -0.368 0.000 2.418 167 Q HA 0.364 4.706 4.340 0.003 0.000 0.282 167 Q C -0.785 175.114 176.000 -0.167 0.000 1.044 167 Q CA -0.642 55.075 55.803 -0.143 0.000 0.813 167 Q CB 2.178 30.847 28.738 -0.114 0.000 1.428 167 Q HN -0.149 nan 8.270 nan 0.000 0.402 168 S N 1.789 117.456 115.700 -0.054 0.000 2.481 168 S HA 0.289 4.760 4.470 0.003 0.000 0.282 168 S C -0.613 173.929 174.600 -0.097 0.000 1.243 168 S CA -0.008 58.162 58.200 -0.050 0.000 1.078 168 S CB -0.225 62.950 63.200 -0.043 0.000 0.916 168 S HN 0.371 nan 8.310 nan 0.000 0.495 169 I N 4.306 124.819 120.570 -0.095 0.000 2.466 169 I HA 0.471 4.642 4.170 0.003 0.000 0.289 169 I C -0.569 175.505 176.117 -0.073 0.000 1.026 169 I CA 0.168 61.409 61.300 -0.098 0.000 1.078 169 I CB 2.040 39.974 38.000 -0.109 0.000 1.249 169 I HN 0.416 nan 8.210 nan 0.000 0.429 170 T N 6.351 120.856 114.554 -0.081 0.000 2.841 170 T HA 0.757 5.109 4.350 0.003 0.000 0.283 170 T C -0.964 173.689 174.700 -0.077 0.000 1.000 170 T CA -0.494 61.566 62.100 -0.066 0.000 0.977 170 T CB 1.658 70.486 68.868 -0.066 0.000 0.979 170 T HN 0.363 nan 8.240 nan 0.000 0.446 171 V N 2.648 122.527 119.914 -0.058 0.000 2.876 171 V HA 0.596 4.718 4.120 0.003 0.000 0.312 171 V C -0.697 175.360 176.094 -0.061 0.000 1.085 171 V CA -0.870 61.393 62.300 -0.063 0.000 0.945 171 V CB 2.368 34.166 31.823 -0.042 0.000 1.017 171 V HN 0.694 nan 8.190 nan 0.000 0.428 172 V N 2.791 122.657 119.914 -0.081 0.000 2.350 172 V HA 0.440 4.561 4.120 0.003 0.000 0.285 172 V C 0.500 176.548 176.094 -0.077 0.000 1.014 172 V CA -0.383 61.857 62.300 -0.100 0.000 0.831 172 V CB 1.698 33.443 31.823 -0.129 0.000 1.000 172 V HN 1.090 nan 8.190 nan 0.000 0.433 173 T N 1.924 116.441 114.554 -0.062 0.000 2.849 173 T HA 0.311 4.662 4.350 0.003 0.000 0.284 173 T C 1.160 175.850 174.700 -0.015 0.000 1.004 173 T CA -0.378 61.715 62.100 -0.011 0.000 1.021 173 T CB 1.339 70.234 68.868 0.045 0.000 1.013 173 T HN 0.429 nan 8.240 nan 0.000 0.527 174 R N 0.579 121.095 120.500 0.026 0.000 2.103 174 R HA -0.136 4.205 4.340 0.003 0.000 0.242 174 R C 2.430 178.750 176.300 0.034 0.000 1.142 174 R CA 2.002 58.124 56.100 0.035 0.000 0.960 174 R CB -1.178 29.155 30.300 0.056 0.000 0.858 174 R HN 0.793 nan 8.270 nan 0.000 0.439 175 Q N -0.079 119.765 119.800 0.073 0.000 2.119 175 Q HA -0.074 4.268 4.340 0.003 0.000 0.201 175 Q C 1.698 177.759 176.000 0.102 0.000 0.972 175 Q CA 2.156 58.042 55.803 0.138 0.000 0.847 175 Q CB -0.424 28.474 28.738 0.268 0.000 0.903 175 Q HN 0.567 nan 8.270 nan 0.000 0.433 176 N N -1.276 117.339 118.700 -0.140 0.000 2.036 176 N HA -0.208 4.534 4.740 0.003 0.000 0.195 176 N C 1.694 177.163 175.510 -0.068 0.000 1.037 176 N CA 1.898 54.704 53.050 -0.405 0.000 0.855 176 N CB -0.083 38.074 38.487 -0.550 0.000 1.033 176 N HN 0.241 nan 8.380 nan 0.000 0.423 177 M N 0.316 119.873 119.600 -0.071 0.000 2.088 177 M HA -0.219 4.263 4.480 0.003 0.000 0.256 177 M C 1.398 177.699 176.300 0.003 0.000 1.071 177 M CA 1.661 56.939 55.300 -0.037 0.000 1.097 177 M CB -0.300 32.285 32.600 -0.025 0.000 1.315 177 M HN 0.226 nan 8.290 nan 0.000 0.406 178 D N 0.319 120.725 120.400 0.009 0.000 2.097 178 D HA -0.152 4.490 4.640 0.003 0.000 0.195 178 D C 1.625 177.917 176.300 -0.014 0.000 0.989 178 D CA 1.302 55.298 54.000 -0.007 0.000 0.827 178 D CB -0.624 40.165 40.800 -0.019 0.000 0.966 178 D HN 0.308 nan 8.370 nan 0.000 0.456 179 D N -0.519 119.894 120.400 0.022 0.000 2.149 179 D HA -0.133 4.509 4.640 0.003 0.000 0.198 179 D C 1.268 177.379 176.300 -0.315 0.000 0.990 179 D CA 0.806 54.754 54.000 -0.086 0.000 0.839 179 D CB -0.238 40.599 40.800 0.061 0.000 0.948 179 D HN 0.286 nan 8.370 nan 0.000 0.460 180 F N -0.669 119.253 119.950 -0.047 0.000 2.639 180 F HA 0.315 4.844 4.527 0.003 0.000 0.302 180 F C 1.463 177.195 175.800 -0.113 0.000 1.097 180 F CA -0.172 57.787 58.000 -0.068 0.000 1.294 180 F CB 0.616 39.549 39.000 -0.112 0.000 1.027 180 F HN -0.091 nan 8.300 nan 0.000 0.550 181 G N 1.927 110.731 108.800 0.006 0.000 2.356 181 G HA2 -0.315 3.647 3.960 0.003 0.000 0.296 181 G HA3 -0.315 3.647 3.960 0.003 0.000 0.296 181 G C 0.099 174.981 174.900 -0.029 0.000 1.022 181 G CA -0.197 44.896 45.100 -0.013 0.000 0.961 181 G HN 0.357 nan 8.290 nan 0.000 0.510 182 L N -0.354 120.832 121.223 -0.062 0.000 2.515 182 L HA 0.206 4.548 4.340 0.003 0.000 0.281 182 L C 1.385 178.230 176.870 -0.040 0.000 1.131 182 L CA -0.085 54.687 54.840 -0.114 0.000 0.905 182 L CB 0.047 41.988 42.059 -0.197 0.000 1.246 182 L HN 0.288 nan 8.230 nan 0.000 0.463 183 N N 1.595 120.287 118.700 -0.013 0.000 2.405 183 N HA -0.030 4.711 4.740 0.003 0.000 0.175 183 N C 0.081 175.616 175.510 0.041 0.000 1.051 183 N CA 0.066 53.130 53.050 0.024 0.000 0.899 183 N CB 0.282 38.790 38.487 0.034 0.000 1.000 183 N HN 0.659 nan 8.380 nan 0.000 0.451 184 N N -0.445 118.273 118.700 0.030 0.000 2.571 184 N HA 0.115 4.856 4.740 0.003 0.000 0.273 184 N C 0.349 175.872 175.510 0.022 0.000 1.340 184 N CA -0.742 52.337 53.050 0.049 0.000 0.789 184 N CB 0.706 39.229 38.487 0.060 0.000 1.514 184 N HN -0.204 nan 8.380 nan 0.000 0.499 185 I N 0.390 120.982 120.570 0.038 0.000 2.194 185 I HA -0.243 3.929 4.170 0.003 0.000 0.246 185 I C 0.967 177.070 176.117 -0.023 0.000 1.093 185 I CA 1.818 63.120 61.300 0.004 0.000 1.355 185 I CB -0.423 37.615 38.000 0.064 0.000 1.046 185 I HN 0.525 nan 8.210 nan 0.000 0.413 186 D N 0.659 121.108 120.400 0.081 0.000 2.104 186 D HA -0.194 4.447 4.640 0.003 0.000 0.194 186 D C 1.854 178.159 176.300 0.008 0.000 0.994 186 D CA 1.587 55.653 54.000 0.110 0.000 0.830 186 D CB -0.463 40.436 40.800 0.165 0.000 0.959 186 D HN 0.388 nan 8.370 nan 0.000 0.452 187 D N 0.114 120.511 120.400 -0.005 0.000 2.106 187 D HA -0.131 4.511 4.640 0.003 0.000 0.191 187 D C 2.316 178.516 176.300 -0.166 0.000 0.997 187 D CA 0.606 54.563 54.000 -0.070 0.000 0.834 187 D CB -0.486 40.267 40.800 -0.078 0.000 0.956 187 D HN 0.054 nan 8.370 nan 0.000 0.448 188 V N 1.033 120.851 119.914 -0.160 0.000 2.233 188 V HA -0.294 3.827 4.120 0.003 0.000 0.247 188 V C 2.518 178.502 176.094 -0.185 0.000 1.050 188 V CA 1.519 63.705 62.300 -0.190 0.000 1.010 188 V CB -0.418 31.306 31.823 -0.166 0.000 0.637 188 V HN 0.221 nan 8.190 nan 0.000 0.444 189 M N -0.547 118.902 119.600 -0.252 0.000 2.106 189 M HA -0.205 4.277 4.480 0.003 0.000 0.259 189 M C 2.267 178.489 176.300 -0.131 0.000 1.068 189 M CA 1.722 56.828 55.300 -0.323 0.000 1.100 189 M CB -1.409 30.750 32.600 -0.734 0.000 1.351 189 M HN 0.280 nan 8.290 nan 0.000 0.404 190 R N -1.045 119.435 120.500 -0.033 0.000 2.200 190 R HA -0.169 4.173 4.340 0.003 0.000 0.234 190 R C 1.079 177.495 176.300 0.193 0.000 1.127 190 R CA 1.006 57.165 56.100 0.098 0.000 0.989 190 R CB -0.265 30.131 30.300 0.160 0.000 0.869 190 R HN 0.470 nan 8.270 nan 0.000 0.459 191 H N -1.402 117.570 119.070 -0.163 0.000 2.520 191 H HA 0.178 4.735 4.556 0.003 0.000 0.284 191 H C -0.395 174.853 175.328 -0.134 0.000 1.037 191 H CA 0.027 55.925 56.048 -0.251 0.000 1.168 191 H CB 0.635 30.040 29.762 -0.596 0.000 1.497 191 H HN -0.105 nan 8.280 nan 0.000 0.547 192 T N 4.058 118.606 114.554 -0.011 0.000 2.743 192 T HA 0.194 4.545 4.350 0.003 0.000 0.293 192 T C -2.476 172.206 174.700 -0.029 0.000 0.945 192 T CA -1.567 60.504 62.100 -0.048 0.000 1.030 192 T CB 1.483 70.283 68.868 -0.114 0.000 0.912 192 T HN 0.062 nan 8.240 nan 0.000 0.483 193 P HA 0.194 nan 4.420 nan 0.000 0.264 193 P C 0.980 178.250 177.300 -0.050 0.000 1.193 193 P CA 0.535 63.625 63.100 -0.018 0.000 0.763 193 P CB 0.420 32.126 31.700 0.010 0.000 0.810 194 G N 2.620 111.376 108.800 -0.072 0.000 2.157 194 G HA2 -0.208 3.754 3.960 0.003 0.000 0.239 194 G HA3 -0.208 3.754 3.960 0.003 0.000 0.239 194 G C -0.040 174.804 174.900 -0.094 0.000 0.982 194 G CA -0.372 44.673 45.100 -0.092 0.000 0.650 194 G HN 0.494 nan 8.290 nan 0.000 0.527 195 I N 1.200 121.721 120.570 -0.083 0.000 2.474 195 I HA 0.518 4.690 4.170 0.003 0.000 0.294 195 I C -0.230 175.867 176.117 -0.034 0.000 1.005 195 I CA -0.674 60.591 61.300 -0.059 0.000 1.113 195 I CB 2.303 40.244 38.000 -0.098 0.000 1.289 195 I HN 0.003 nan 8.210 nan 0.000 0.436 196 T N 5.321 119.899 114.554 0.040 0.000 2.812 196 T HA 0.434 4.786 4.350 0.003 0.000 0.282 196 T C -0.458 174.348 174.700 0.177 0.000 0.990 196 T CA -0.439 61.705 62.100 0.074 0.000 0.960 196 T CB 1.728 70.634 68.868 0.063 0.000 0.948 196 T HN 0.143 nan 8.240 nan 0.000 0.438 197 V N 4.174 124.178 119.914 0.151 0.000 2.370 197 V HA 0.606 4.727 4.120 0.003 0.000 0.283 197 V C 0.339 176.526 176.094 0.156 0.000 1.023 197 V CA -0.683 61.731 62.300 0.190 0.000 0.857 197 V CB 1.234 33.185 31.823 0.214 0.000 0.985 197 V HN 1.052 nan 8.190 nan 0.000 0.443 198 S N 3.985 119.721 115.700 0.060 0.000 2.648 198 S HA 0.936 5.408 4.470 0.003 0.000 0.305 198 S C -0.246 174.254 174.600 -0.166 0.000 1.094 198 S CA -0.508 57.747 58.200 0.091 0.000 0.983 198 S CB 2.168 65.534 63.200 0.276 0.000 1.101 198 S HN 1.109 nan 8.310 nan 0.000 0.514 199 A N 0.475 123.209 122.820 -0.143 0.000 2.312 199 A HA 0.739 5.061 4.320 0.003 0.000 0.328 199 A C -0.528 176.776 177.584 -0.466 0.000 1.158 199 A CA -0.673 51.216 52.037 -0.247 0.000 0.821 199 A CB 0.230 19.185 19.000 -0.074 0.000 1.170 199 A HN 0.875 nan 8.150 nan 0.000 0.490 200 Y N 0.554 120.652 120.300 -0.337 0.000 2.382 200 Y HA 0.226 4.778 4.550 0.003 0.000 0.292 200 Y C 0.387 176.231 175.900 -0.092 0.000 1.151 200 Y CA 0.915 58.704 58.100 -0.519 0.000 1.198 200 Y CB 0.314 38.433 38.460 -0.569 0.000 1.195 200 Y HN 0.853 nan 8.280 nan 0.000 0.530 201 D N -4.478 115.992 120.400 0.116 0.000 2.769 201 D HA 0.083 4.724 4.640 0.003 0.000 0.309 201 D C 0.606 176.928 176.300 0.037 0.000 1.315 201 D CA 0.106 54.193 54.000 0.144 0.000 0.780 201 D CB 0.274 41.264 40.800 0.317 0.000 1.312 201 D HN -0.035 nan 8.370 nan 0.000 0.437 202 T N -3.236 111.328 114.554 0.016 0.000 2.802 202 T HA -0.166 4.186 4.350 0.003 0.000 0.269 202 T C 0.386 175.044 174.700 -0.069 0.000 1.062 202 T CA 1.583 63.607 62.100 -0.127 0.000 1.133 202 T CB -0.384 68.289 68.868 -0.326 0.000 0.852 202 T HN 0.503 nan 8.240 nan 0.000 0.485 203 D N 0.994 121.377 120.400 -0.028 0.000 2.623 203 D HA 0.254 4.896 4.640 0.003 0.000 0.252 203 D C -0.084 176.047 176.300 -0.282 0.000 1.294 203 D CA -0.203 53.745 54.000 -0.086 0.000 0.824 203 D CB 0.675 41.478 40.800 0.007 0.000 1.070 203 D HN 0.485 nan 8.370 nan 0.000 0.487 204 R N 0.466 120.837 120.500 -0.214 0.000 2.515 204 R HA 0.392 4.734 4.340 0.003 0.000 0.278 204 R C -1.018 175.225 176.300 -0.095 0.000 1.107 204 R CA -0.578 55.388 56.100 -0.223 0.000 0.945 204 R CB 1.581 31.678 30.300 -0.338 0.000 1.219 204 R HN -0.124 nan 8.270 nan 0.000 0.434 205 N N 0.592 119.190 118.700 -0.169 0.000 2.453 205 N HA 0.388 5.130 4.740 0.003 0.000 0.290 205 N C -1.381 173.817 175.510 -0.519 0.000 1.250 205 N CA -0.885 51.988 53.050 -0.296 0.000 0.815 205 N CB 1.542 39.936 38.487 -0.155 0.000 1.381 205 N HN 0.453 nan 8.380 nan 0.000 0.510 206 N N -0.332 117.957 118.700 -0.685 0.000 2.272 206 N HA 0.430 5.172 4.740 0.003 0.000 0.305 206 N C -2.026 173.144 175.510 -0.567 0.000 1.103 206 N CA -0.432 52.171 53.050 -0.744 0.000 0.791 206 N CB 0.819 38.705 38.487 -1.002 0.000 1.356 206 N HN 0.342 nan 8.380 nan 0.000 0.486 207 Y N 1.586 121.708 120.300 -0.297 0.000 2.391 207 Y HA 0.421 4.973 4.550 0.003 0.000 0.341 207 Y C -1.041 174.721 175.900 -0.231 0.000 0.965 207 Y CA -0.800 57.172 58.100 -0.214 0.000 1.067 207 Y CB 0.857 39.246 38.460 -0.118 0.000 1.199 207 Y HN 0.393 nan 8.280 nan 0.000 0.450 208 Y N 1.216 121.555 120.300 0.065 0.000 2.360 208 Y HA 0.757 5.309 4.550 0.003 0.000 0.337 208 Y C 0.017 175.896 175.900 -0.035 0.000 1.039 208 Y CA -1.178 56.919 58.100 -0.004 0.000 1.109 208 Y CB 1.837 40.261 38.460 -0.060 0.000 1.201 208 Y HN 0.686 nan 8.280 nan 0.000 0.458 209 A N 2.914 125.818 122.820 0.139 0.000 2.356 209 A HA 0.702 5.023 4.320 0.003 0.000 0.310 209 A C 0.010 177.620 177.584 0.044 0.000 1.075 209 A CA -1.117 50.934 52.037 0.024 0.000 0.746 209 A CB 0.562 19.529 19.000 -0.055 0.000 1.221 209 A HN 0.963 nan 8.150 nan 0.000 0.443 210 R N 1.350 121.826 120.500 -0.040 0.000 3.516 210 R HA -0.240 4.101 4.340 0.003 0.000 0.271 210 R C 1.063 177.382 176.300 0.032 0.000 1.098 210 R CA 1.183 57.273 56.100 -0.017 0.000 0.732 210 R CB -1.979 28.244 30.300 -0.129 0.000 1.152 210 R HN 2.456 nan 8.270 nan 0.000 0.455 211 G N -1.917 106.804 108.800 -0.131 0.000 2.175 211 G HA2 -0.313 3.649 3.960 0.003 0.000 0.244 211 G HA3 -0.313 3.649 3.960 0.003 0.000 0.244 211 G C -0.023 174.531 174.900 -0.576 0.000 0.982 211 G CA 0.165 45.024 45.100 -0.402 0.000 0.641 211 G HN 0.287 nan 8.290 nan 0.000 0.527 212 F N 0.930 120.906 119.950 0.044 0.000 2.561 212 F HA 0.727 5.256 4.527 0.003 0.000 0.321 212 F C 0.693 176.576 175.800 0.137 0.000 1.065 212 F CA -0.866 57.180 58.000 0.076 0.000 0.934 212 F CB 2.150 41.147 39.000 -0.005 0.000 1.215 212 F HN -0.045 nan 8.300 nan 0.000 0.471 213 S N 2.328 118.192 115.700 0.274 0.000 2.505 213 S HA 0.395 4.867 4.470 0.003 0.000 0.276 213 S C -0.032 174.599 174.600 0.051 0.000 1.274 213 S CA -0.494 57.748 58.200 0.070 0.000 1.053 213 S CB -0.063 63.146 63.200 0.015 0.000 0.919 213 S HN 0.321 nan 8.310 nan 0.000 0.490 214 I N 3.851 124.416 120.570 -0.008 0.000 2.598 214 I HA 0.047 4.219 4.170 0.003 0.000 0.284 214 I C 0.961 177.012 176.117 -0.110 0.000 1.140 214 I CA 0.177 61.425 61.300 -0.087 0.000 1.420 214 I CB 0.250 38.182 38.000 -0.112 0.000 1.387 214 I HN 0.562 nan 8.210 nan 0.000 0.553 215 N N 5.081 123.703 118.700 -0.130 0.000 2.307 215 N HA 0.122 4.864 4.740 0.003 0.000 0.248 215 N C -1.164 174.296 175.510 -0.084 0.000 1.322 215 N CA -0.257 52.765 53.050 -0.046 0.000 0.861 215 N CB 0.363 38.860 38.487 0.015 0.000 1.303 215 N HN 0.451 nan 8.380 nan 0.000 0.498 216 N N 0.637 119.162 118.700 -0.293 0.000 2.407 216 N HA 0.301 5.042 4.740 0.003 0.000 0.277 216 N C -1.402 173.819 175.510 -0.482 0.000 0.995 216 N CA -0.097 52.796 53.050 -0.262 0.000 0.903 216 N CB 1.001 39.339 38.487 -0.249 0.000 1.218 216 N HN 0.011 nan 8.380 nan 0.000 0.487 217 F N 0.598 120.475 119.950 -0.120 0.000 2.520 217 F HA 0.379 4.907 4.527 0.003 0.000 0.322 217 F C 0.472 176.097 175.800 -0.292 0.000 1.103 217 F CA -0.685 57.184 58.000 -0.219 0.000 0.926 217 F CB 2.061 40.972 39.000 -0.148 0.000 1.154 217 F HN 0.096 nan 8.300 nan 0.000 0.453 218 Q N 2.125 121.751 119.800 -0.290 0.000 2.342 218 Q HA 0.458 4.800 4.340 0.003 0.000 0.267 218 Q C -1.787 173.838 176.000 -0.625 0.000 1.038 218 Q CA -1.005 54.616 55.803 -0.304 0.000 0.832 218 Q CB 2.631 31.245 28.738 -0.206 0.000 1.323 218 Q HN 0.549 nan 8.270 nan 0.000 0.448 219 Y N 1.216 121.517 120.300 0.003 0.000 2.388 219 Y HA 0.159 4.711 4.550 0.003 0.000 0.328 219 Y C -0.467 175.417 175.900 -0.027 0.000 0.963 219 Y CA -0.885 57.215 58.100 -0.000 0.000 1.240 219 Y CB 1.065 39.545 38.460 0.034 0.000 1.118 219 Y HN 0.650 nan 8.280 nan 0.000 0.484 220 D N 2.986 123.409 120.400 0.038 0.000 2.689 220 D HA -0.183 4.459 4.640 0.003 0.000 0.237 220 D C 1.338 177.636 176.300 -0.004 0.000 1.148 220 D CA 1.838 55.840 54.000 0.002 0.000 0.656 220 D CB -0.949 39.822 40.800 -0.048 0.000 1.050 220 D HN 1.094 nan 8.370 nan 0.000 0.426 221 G N -0.825 107.952 108.800 -0.039 0.000 2.166 221 G HA2 -0.319 3.643 3.960 0.003 0.000 0.260 221 G HA3 -0.319 3.643 3.960 0.003 0.000 0.260 221 G C 0.369 175.258 174.900 -0.019 0.000 0.986 221 G CA 0.356 45.424 45.100 -0.054 0.000 0.683 221 G HN 0.514 nan 8.290 nan 0.000 0.527 222 I N 1.877 122.463 120.570 0.028 0.000 2.304 222 I HA 0.297 4.469 4.170 0.003 0.000 0.291 222 I C -1.997 174.168 176.117 0.079 0.000 1.018 222 I CA -2.929 58.413 61.300 0.069 0.000 1.260 222 I CB 0.996 39.063 38.000 0.112 0.000 1.390 222 I HN -0.126 nan 8.210 nan 0.000 0.475 223 P HA 0.110 nan 4.420 nan 0.000 0.276 223 P C -0.058 177.312 177.300 0.116 0.000 1.230 223 P CA -0.220 62.907 63.100 0.045 0.000 0.776 223 P CB 0.784 32.480 31.700 -0.008 0.000 0.888 224 S N 1.202 117.004 115.700 0.170 0.000 2.580 224 S HA 0.231 4.702 4.470 0.003 0.000 0.274 224 S C 1.159 175.830 174.600 0.118 0.000 1.329 224 S CA 0.111 58.426 58.200 0.192 0.000 1.036 224 S CB -0.175 63.196 63.200 0.284 0.000 0.919 224 S HN 0.616 nan 8.310 nan 0.000 0.515 225 T N 1.086 115.691 114.554 0.084 0.000 3.085 225 T HA 0.415 4.767 4.350 0.003 0.000 0.264 225 T C 0.312 175.025 174.700 0.021 0.000 1.019 225 T CA 0.103 62.244 62.100 0.068 0.000 0.910 225 T CB 0.070 68.981 68.868 0.072 0.000 1.059 225 T HN 0.612 nan 8.240 nan 0.000 0.542 226 A N 1.788 124.599 122.820 -0.015 0.000 2.807 226 A HA 0.527 4.849 4.320 0.003 0.000 0.307 226 A C 1.140 178.686 177.584 -0.064 0.000 1.532 226 A CA -0.736 51.238 52.037 -0.105 0.000 1.215 226 A CB -0.321 18.594 19.000 -0.142 0.000 1.127 226 A HN 0.531 nan 8.150 nan 0.000 0.543 227 R N 0.991 121.465 120.500 -0.044 0.000 2.397 227 R HA 0.106 4.447 4.340 0.003 0.000 0.241 227 R C 0.090 176.393 176.300 0.004 0.000 0.914 227 R CA -0.217 55.896 56.100 0.021 0.000 1.071 227 R CB 0.372 30.705 30.300 0.056 0.000 1.116 227 R HN 0.568 nan 8.270 nan 0.000 0.524 228 N N 1.434 120.095 118.700 -0.066 0.000 2.527 228 N HA 0.019 4.760 4.740 0.003 0.000 0.236 228 N C 1.045 176.530 175.510 -0.042 0.000 0.999 228 N CA -0.078 52.970 53.050 -0.004 0.000 0.935 228 N CB 1.737 40.261 38.487 0.061 0.000 1.132 228 N HN -0.073 nan 8.380 nan 0.000 0.511 229 V N 2.091 121.962 119.914 -0.071 0.000 2.913 229 V HA 0.078 4.200 4.120 0.003 0.000 0.260 229 V C 2.079 178.034 176.094 -0.231 0.000 1.098 229 V CA 1.589 63.775 62.300 -0.191 0.000 1.121 229 V CB -1.012 30.652 31.823 -0.264 0.000 0.714 229 V HN 0.513 nan 8.190 nan 0.000 0.487 230 G N -0.506 108.193 108.800 -0.169 0.000 2.479 230 G HA2 -0.207 3.755 3.960 0.003 0.000 0.220 230 G HA3 -0.207 3.755 3.960 0.003 0.000 0.220 230 G C 0.755 175.296 174.900 -0.598 0.000 1.115 230 G CA 0.954 45.858 45.100 -0.326 0.000 0.757 230 G HN 0.702 nan 8.290 nan 0.000 0.560 231 Y N 0.633 120.847 120.300 -0.144 0.000 2.578 231 Y HA 0.417 4.968 4.550 0.003 0.000 0.317 231 Y C 0.647 176.349 175.900 -0.330 0.000 0.940 231 Y CA -1.066 56.807 58.100 -0.378 0.000 1.174 231 Y CB 0.181 38.346 38.460 -0.492 0.000 1.198 231 Y HN -0.093 nan 8.280 nan 0.000 0.597 232 S N 1.929 117.589 115.700 -0.067 0.000 2.784 232 S HA 0.151 4.622 4.470 0.003 0.000 0.322 232 S C 0.899 175.460 174.600 -0.066 0.000 1.234 232 S CA 0.625 58.684 58.200 -0.235 0.000 1.064 232 S CB 0.292 63.108 63.200 -0.639 0.000 0.787 232 S HN 0.601 nan 8.310 nan 0.000 0.506 233 A N 2.944 125.703 122.820 -0.103 0.000 2.812 233 A HA 0.617 4.938 4.320 0.003 0.000 0.294 233 A C 1.296 178.799 177.584 -0.135 0.000 1.014 233 A CA 0.028 52.038 52.037 -0.044 0.000 1.024 233 A CB -0.574 18.407 19.000 -0.032 0.000 1.162 233 A HN 1.503 nan 8.150 nan 0.000 0.511 234 G N 0.363 109.072 108.800 -0.152 0.000 2.217 234 G HA2 -0.294 3.667 3.960 0.003 0.000 0.246 234 G HA3 -0.294 3.667 3.960 0.003 0.000 0.246 234 G C 0.875 175.652 174.900 -0.205 0.000 0.990 234 G CA 0.386 45.395 45.100 -0.152 0.000 0.627 234 G HN 0.436 nan 8.290 nan 0.000 0.522 235 N N 0.335 118.841 118.700 -0.324 0.000 2.430 235 N HA -0.060 4.681 4.740 0.003 0.000 0.186 235 N C 2.072 177.291 175.510 -0.485 0.000 1.032 235 N CA 1.864 54.569 53.050 -0.576 0.000 0.893 235 N CB -0.178 37.632 38.487 -1.128 0.000 0.957 235 N HN 0.656 nan 8.380 nan 0.000 0.442 236 T N -1.378 113.019 114.554 -0.261 0.000 3.060 236 T HA 0.234 4.585 4.350 0.003 0.000 0.249 236 T C 1.251 175.962 174.700 0.018 0.000 1.079 236 T CA 0.012 62.067 62.100 -0.076 0.000 1.013 236 T CB 0.223 68.984 68.868 -0.178 0.000 0.975 236 T HN 0.066 nan 8.240 nan 0.000 0.518 237 L N 0.919 122.125 121.223 -0.028 0.000 2.966 237 L HA 0.404 4.746 4.340 0.003 0.000 0.262 237 L C 0.465 177.355 176.870 0.033 0.000 1.165 237 L CA -0.342 54.502 54.840 0.007 0.000 0.978 237 L CB 0.544 42.594 42.059 -0.015 0.000 1.337 237 L HN 0.051 nan 8.230 nan 0.000 0.563 238 S N 1.501 117.229 115.700 0.046 0.000 2.626 238 S HA -0.096 4.375 4.470 0.003 0.000 0.303 238 S C 0.095 174.782 174.600 0.146 0.000 1.256 238 S CA 0.348 58.618 58.200 0.117 0.000 1.069 238 S CB 0.163 63.465 63.200 0.170 0.000 0.807 238 S HN 0.194 nan 8.310 nan 0.000 0.500 239 D N 2.412 122.902 120.400 0.150 0.000 2.264 239 D HA 0.094 4.735 4.640 0.003 0.000 0.250 239 D C 0.767 177.188 176.300 0.202 0.000 1.113 239 D CA -0.516 53.558 54.000 0.123 0.000 0.871 239 D CB 0.649 41.484 40.800 0.058 0.000 1.167 239 D HN 0.291 nan 8.370 nan 0.000 0.447 240 M N 3.065 122.771 119.600 0.177 0.000 2.630 240 M HA -0.031 4.450 4.480 0.003 0.000 0.254 240 M C 1.801 178.187 176.300 0.143 0.000 1.092 240 M CA 0.343 55.785 55.300 0.236 0.000 1.087 240 M CB -1.150 31.529 32.600 0.131 0.000 1.453 240 M HN 0.522 nan 8.290 nan 0.000 0.509 241 A N 0.738 123.597 122.820 0.065 0.000 2.178 241 A HA -0.083 4.239 4.320 0.003 0.000 0.218 241 A C 1.910 179.483 177.584 -0.017 0.000 1.157 241 A CA 0.998 53.063 52.037 0.046 0.000 0.689 241 A CB -0.841 18.191 19.000 0.052 0.000 0.787 241 A HN 0.663 nan 8.150 nan 0.000 0.465 242 I N -5.239 115.200 120.570 -0.219 0.000 4.018 242 I HA 0.338 4.510 4.170 0.003 0.000 0.337 242 I C -0.483 175.303 176.117 -0.551 0.000 1.327 242 I CA -0.567 60.467 61.300 -0.443 0.000 1.100 242 I CB 0.132 37.636 38.000 -0.827 0.000 1.025 242 I HN 0.085 nan 8.210 nan 0.000 0.396 243 Y N 0.991 121.287 120.300 -0.006 0.000 2.409 243 Y HA 0.345 4.897 4.550 0.003 0.000 0.339 243 Y C 0.868 176.785 175.900 0.029 0.000 1.033 243 Y CA -0.827 57.275 58.100 0.002 0.000 1.094 243 Y CB 1.579 40.037 38.460 -0.003 0.000 1.210 243 Y HN -0.074 nan 8.280 nan 0.000 0.456 244 D N 0.916 121.436 120.400 0.201 0.000 2.162 244 D HA 0.034 4.675 4.640 0.003 0.000 0.205 244 D C 0.266 176.624 176.300 0.097 0.000 0.964 244 D CA 0.798 54.876 54.000 0.129 0.000 0.847 244 D CB 0.489 41.355 40.800 0.110 0.000 0.988 244 D HN 0.637 nan 8.370 nan 0.000 0.480 245 R N -1.651 118.899 120.500 0.082 0.000 2.752 245 R HA 0.577 4.919 4.340 0.003 0.000 0.271 245 R C -1.997 174.281 176.300 -0.037 0.000 1.026 245 R CA -0.966 55.144 56.100 0.017 0.000 0.901 245 R CB 1.250 31.555 30.300 0.008 0.000 1.243 245 R HN -0.130 nan 8.270 nan 0.000 0.463 246 V N 1.021 120.885 119.914 -0.083 0.000 2.487 246 V HA 0.378 4.500 4.120 0.003 0.000 0.298 246 V C -0.685 175.330 176.094 -0.133 0.000 1.028 246 V CA -0.725 61.489 62.300 -0.143 0.000 0.860 246 V CB 1.690 33.409 31.823 -0.174 0.000 0.991 246 V HN 0.723 nan 8.190 nan 0.000 0.427 247 E N 3.094 123.205 120.200 -0.149 0.000 2.151 247 E HA 0.554 4.906 4.350 0.003 0.000 0.275 247 E C -1.243 175.256 176.600 -0.168 0.000 0.936 247 E CA -0.551 55.767 56.400 -0.137 0.000 0.777 247 E CB 2.358 31.984 29.700 -0.124 0.000 1.108 247 E HN 0.463 nan 8.360 nan 0.000 0.401 248 V N 4.615 124.434 119.914 -0.159 0.000 2.313 248 V HA 0.197 4.319 4.120 0.003 0.000 0.278 248 V C -0.564 175.432 176.094 -0.163 0.000 1.017 248 V CA -0.755 61.437 62.300 -0.179 0.000 0.823 248 V CB 0.826 32.543 31.823 -0.177 0.000 1.010 248 V HN 0.499 nan 8.190 nan 0.000 0.443 249 L N 6.989 128.105 121.223 -0.178 0.000 2.264 249 L HA 0.524 4.866 4.340 0.003 0.000 0.289 249 L C 0.051 176.814 176.870 -0.179 0.000 1.044 249 L CA 0.192 54.933 54.840 -0.166 0.000 0.807 249 L CB 0.585 42.544 42.059 -0.166 0.000 1.192 249 L HN 0.521 nan 8.230 nan 0.000 0.425 250 K N 4.348 124.645 120.400 -0.172 0.000 2.123 250 K HA 0.839 5.161 4.320 0.003 0.000 0.259 250 K C 0.238 176.706 176.600 -0.219 0.000 0.960 250 K CA -0.256 55.910 56.287 -0.202 0.000 0.872 250 K CB 1.774 34.144 32.500 -0.217 0.000 1.079 250 K HN 0.865 nan 8.250 nan 0.000 0.440 251 G N 1.111 109.764 108.800 -0.246 0.000 2.433 251 G HA2 0.014 3.976 3.960 0.003 0.000 0.211 251 G HA3 0.014 3.976 3.960 0.003 0.000 0.211 251 G C -1.419 173.336 174.900 -0.242 0.000 1.214 251 G CA -0.249 44.704 45.100 -0.245 0.000 1.271 251 G HN 0.832 nan 8.290 nan 0.000 0.503 252 A N 0.080 122.761 122.820 -0.233 0.000 2.385 252 A HA 0.813 5.135 4.320 0.003 0.000 0.290 252 A C 0.281 177.737 177.584 -0.214 0.000 1.094 252 A CA 1.043 52.929 52.037 -0.252 0.000 0.729 252 A CB 1.293 20.123 19.000 -0.284 0.000 1.194 252 A HN 2.167 nan 8.150 nan 0.000 0.442 253 T N -0.684 113.740 114.554 -0.216 0.000 3.296 253 T HA 0.289 4.641 4.350 0.003 0.000 0.285 253 T C 1.368 175.943 174.700 -0.208 0.000 1.014 253 T CA 0.817 62.803 62.100 -0.190 0.000 0.920 253 T CB 0.146 68.892 68.868 -0.203 0.000 1.143 253 T HN 1.028 nan 8.240 nan 0.000 0.522 254 G N 1.925 110.593 108.800 -0.219 0.000 2.532 254 G HA2 -0.189 3.773 3.960 0.003 0.000 0.222 254 G HA3 -0.189 3.773 3.960 0.003 0.000 0.222 254 G C 1.231 176.006 174.900 -0.208 0.000 1.102 254 G CA 1.142 46.102 45.100 -0.234 0.000 0.742 254 G HN 0.530 nan 8.290 nan 0.000 0.577 255 L N -0.036 121.083 121.223 -0.174 0.000 1.989 255 L HA 0.020 4.362 4.340 0.003 0.000 0.211 255 L C 2.516 179.183 176.870 -0.338 0.000 1.071 255 L CA 1.773 56.489 54.840 -0.206 0.000 0.749 255 L CB -0.275 41.653 42.059 -0.219 0.000 0.890 255 L HN 0.245 nan 8.230 nan 0.000 0.431 256 L N -2.466 118.545 121.223 -0.354 0.000 2.470 256 L HA 0.051 4.393 4.340 0.003 0.000 0.219 256 L C 2.077 178.754 176.870 -0.322 0.000 1.071 256 L CA 0.585 55.161 54.840 -0.440 0.000 0.850 256 L CB -0.495 41.316 42.059 -0.413 0.000 1.040 256 L HN 0.134 nan 8.230 nan 0.000 0.475 257 T N -0.104 114.293 114.554 -0.261 0.000 2.951 257 T HA 0.135 4.486 4.350 0.003 0.000 0.268 257 T C 1.175 175.752 174.700 -0.206 0.000 1.073 257 T CA 0.983 62.951 62.100 -0.219 0.000 1.134 257 T CB -0.084 68.648 68.868 -0.225 0.000 0.884 257 T HN 0.593 nan 8.240 nan 0.000 0.479 258 G N 1.162 109.824 108.800 -0.230 0.000 2.553 258 G HA2 0.003 3.965 3.960 0.003 0.000 0.242 258 G HA3 0.003 3.965 3.960 0.003 0.000 0.242 258 G C 0.110 174.776 174.900 -0.390 0.000 1.277 258 G CA -0.478 44.482 45.100 -0.232 0.000 0.910 258 G HN 0.862 nan 8.290 nan 0.000 0.576 259 A N -0.030 122.500 122.820 -0.484 0.000 2.540 259 A HA 0.719 5.041 4.320 0.003 0.000 0.239 259 A C 1.180 178.488 177.584 -0.460 0.000 1.061 259 A CA 1.787 53.378 52.037 -0.744 0.000 0.758 259 A CB 0.028 18.530 19.000 -0.830 0.000 0.991 259 A HN 2.707 nan 8.150 nan 0.000 0.502 260 G N 0.061 108.590 108.800 -0.452 0.000 2.342 260 G HA2 0.567 4.529 3.960 0.003 0.000 0.297 260 G HA3 0.567 4.529 3.960 0.003 0.000 0.297 260 G C -0.357 174.381 174.900 -0.270 0.000 1.313 260 G CA 0.086 45.011 45.100 -0.292 0.000 0.830 260 G HN 1.618 nan 8.290 nan 0.000 0.506 261 S N -1.127 114.444 115.700 -0.215 0.000 2.681 261 S HA 0.770 5.242 4.470 0.003 0.000 0.270 261 S C 0.456 174.878 174.600 -0.296 0.000 1.209 261 S CA -0.635 57.439 58.200 -0.210 0.000 0.988 261 S CB 1.089 64.213 63.200 -0.127 0.000 1.006 261 S HN 0.646 nan 8.310 nan 0.000 0.558 262 L N 0.573 121.536 121.223 -0.433 0.000 2.479 262 L HA 0.587 4.929 4.340 0.003 0.000 0.249 262 L C 1.719 178.338 176.870 -0.418 0.000 1.178 262 L CA 0.707 55.172 54.840 -0.625 0.000 0.811 262 L CB 0.096 41.345 42.059 -1.349 0.000 1.187 262 L HN 1.135 nan 8.230 nan 0.000 0.480 263 G N 0.065 108.669 108.800 -0.328 0.000 3.642 263 G HA2 -0.018 3.944 3.960 0.003 0.000 0.205 263 G HA3 -0.018 3.944 3.960 0.003 0.000 0.205 263 G C -0.180 174.621 174.900 -0.166 0.000 1.526 263 G CA 0.217 45.250 45.100 -0.111 0.000 1.097 263 G HN 1.261 nan 8.290 nan 0.000 0.596 264 A N -1.528 121.178 122.820 -0.190 0.000 2.597 264 A HA 0.775 5.097 4.320 0.003 0.000 0.292 264 A C -0.629 176.804 177.584 -0.251 0.000 1.057 264 A CA 0.865 52.775 52.037 -0.211 0.000 0.674 264 A CB 0.926 19.810 19.000 -0.193 0.000 1.278 264 A HN 1.180 nan 8.150 nan 0.000 0.416 265 T N 1.026 115.424 114.554 -0.260 0.000 2.888 265 T HA 0.638 4.990 4.350 0.003 0.000 0.284 265 T C -0.467 174.039 174.700 -0.324 0.000 1.017 265 T CA -0.064 61.852 62.100 -0.306 0.000 1.022 265 T CB 0.726 69.436 68.868 -0.263 0.000 1.013 265 T HN 0.428 nan 8.240 nan 0.000 0.465 266 I N 3.671 123.988 120.570 -0.421 0.000 2.330 266 I HA 0.369 4.540 4.170 0.003 0.000 0.289 266 I C -0.137 175.784 176.117 -0.327 0.000 1.001 266 I CA -0.647 60.432 61.300 -0.368 0.000 1.193 266 I CB 1.140 38.890 38.000 -0.417 0.000 1.345 266 I HN 0.414 nan 8.210 nan 0.000 0.461 267 N N 7.217 125.749 118.700 -0.280 0.000 2.443 267 N HA 0.534 5.276 4.740 0.003 0.000 0.269 267 N C -1.528 173.818 175.510 -0.274 0.000 0.985 267 N CA -0.412 52.471 53.050 -0.278 0.000 0.921 267 N CB 1.137 39.498 38.487 -0.210 0.000 1.195 267 N HN 0.345 nan 8.380 nan 0.000 0.492 268 L N 3.887 124.895 121.223 -0.358 0.000 2.295 268 L HA 0.544 4.885 4.340 0.003 0.000 0.285 268 L C -0.161 176.635 176.870 -0.123 0.000 1.035 268 L CA -0.414 54.203 54.840 -0.372 0.000 0.806 268 L CB 1.302 42.914 42.059 -0.746 0.000 1.214 268 L HN 0.450 nan 8.230 nan 0.000 0.426 269 I N 3.379 123.956 120.570 0.012 0.000 2.362 269 I HA 0.384 4.555 4.170 0.003 0.000 0.289 269 I C 0.312 176.591 176.117 0.270 0.000 0.994 269 I CA -0.590 60.778 61.300 0.112 0.000 1.158 269 I CB 1.517 39.551 38.000 0.056 0.000 1.315 269 I HN 0.597 nan 8.210 nan 0.000 0.451 270 R N 4.642 125.284 120.500 0.237 0.000 2.594 270 R HA 0.207 4.548 4.340 0.003 0.000 0.272 270 R C 0.123 176.508 176.300 0.140 0.000 1.074 270 R CA -0.561 55.614 56.100 0.125 0.000 1.105 270 R CB 0.936 31.243 30.300 0.012 0.000 1.008 270 R HN 0.472 nan 8.270 nan 0.000 0.472 271 K N 2.452 122.927 120.400 0.125 0.000 2.518 271 K HA -0.035 4.287 4.320 0.003 0.000 0.276 271 K C -0.034 176.724 176.600 0.263 0.000 0.974 271 K CA 0.740 57.143 56.287 0.193 0.000 0.986 271 K CB 0.373 32.993 32.500 0.201 0.000 0.901 271 K HN 0.354 nan 8.250 nan 0.000 0.497 272 K N 1.803 122.312 120.400 0.181 0.000 2.400 272 K HA 0.403 4.725 4.320 0.003 0.000 0.246 272 K C -2.592 174.061 176.600 0.088 0.000 0.995 272 K CA -2.124 54.255 56.287 0.152 0.000 0.840 272 K CB 1.755 34.337 32.500 0.136 0.000 1.293 272 K HN 0.297 nan 8.250 nan 0.000 0.445 273 P HA 0.095 nan 4.420 nan 0.000 0.274 273 P C -0.879 176.425 177.300 0.006 0.000 1.256 273 P CA -0.343 62.751 63.100 -0.011 0.000 0.795 273 P CB 0.572 32.230 31.700 -0.071 0.000 1.038 274 T N -3.800 110.749 114.554 -0.008 0.000 2.916 274 T HA 0.344 4.695 4.350 0.003 0.000 0.292 274 T C 0.880 175.587 174.700 0.012 0.000 1.055 274 T CA -0.559 61.571 62.100 0.050 0.000 1.009 274 T CB 0.905 69.815 68.868 0.070 0.000 1.118 274 T HN 0.340 nan 8.240 nan 0.000 0.497 275 H N 0.496 119.586 119.070 0.033 0.000 2.462 275 H HA 0.025 4.582 4.556 0.002 0.000 0.292 275 H C 0.807 176.168 175.328 0.056 0.000 1.049 275 H CA 1.019 57.087 56.048 0.034 0.000 1.334 275 H CB 0.467 30.249 29.762 0.034 0.000 1.404 275 H HN 0.688 nan 8.280 nan 0.000 0.544 276 E N 0.963 121.271 120.200 0.180 0.000 2.212 276 E HA 0.069 4.421 4.350 0.003 0.000 0.270 276 E C -0.897 175.800 176.600 0.163 0.000 0.956 276 E CA -1.169 55.331 56.400 0.166 0.000 0.825 276 E CB 1.143 30.935 29.700 0.153 0.000 1.167 276 E HN -0.018 nan 8.360 nan 0.000 0.400 277 F N 2.614 122.598 119.950 0.056 0.000 2.472 277 F HA 0.279 4.808 4.527 0.003 0.000 0.364 277 F C 0.127 175.975 175.800 0.080 0.000 1.090 277 F CA -0.020 58.007 58.000 0.045 0.000 1.188 277 F CB 0.429 39.443 39.000 0.023 0.000 1.105 277 F HN 0.532 nan 8.300 nan 0.000 0.536 278 K N 4.749 124.793 120.400 -0.595 0.000 2.536 278 K HA 0.928 5.250 4.320 0.003 0.000 0.269 278 K C -1.206 175.115 176.600 -0.466 0.000 0.965 278 K CA -0.998 55.052 56.287 -0.395 0.000 0.860 278 K CB 2.038 34.473 32.500 -0.109 0.000 1.423 278 K HN 0.837 nan 8.250 nan 0.000 0.438 279 G N 0.879 109.582 108.800 -0.161 0.000 2.495 279 G HA2 0.457 4.419 3.960 0.003 0.000 0.294 279 G HA3 0.457 4.419 3.960 0.003 0.000 0.294 279 G C -1.894 172.807 174.900 -0.333 0.000 1.397 279 G CA -0.735 44.325 45.100 -0.065 0.000 0.790 279 G HN 0.976 nan 8.290 nan 0.000 0.486 280 H N -2.212 116.598 119.070 -0.432 0.000 2.985 280 H HA 0.767 5.324 4.556 0.002 0.000 0.360 280 H C -1.585 173.455 175.328 -0.481 0.000 1.221 280 H CA -0.957 54.670 56.048 -0.703 0.000 1.121 280 H CB 1.466 31.029 29.762 -0.332 0.000 1.854 280 H HN 0.526 nan 8.280 nan 0.000 0.551 281 V N 0.883 120.576 119.914 -0.367 0.000 2.581 281 V HA 0.367 4.489 4.120 0.003 0.000 0.303 281 V C -0.034 176.140 176.094 0.134 0.000 1.041 281 V CA -0.664 61.612 62.300 -0.039 0.000 0.907 281 V CB 1.638 33.495 31.823 0.057 0.000 0.994 281 V HN 0.887 nan 8.190 nan 0.000 0.442 282 E N 3.346 123.653 120.200 0.179 0.000 2.263 282 E HA 0.665 5.017 4.350 0.003 0.000 0.268 282 E C -1.866 174.829 176.600 0.157 0.000 0.884 282 E CA -0.563 55.943 56.400 0.176 0.000 0.766 282 E CB 1.724 31.535 29.700 0.185 0.000 1.196 282 E HN 0.649 nan 8.360 nan 0.000 0.416 283 L N 3.223 124.538 121.223 0.153 0.000 2.346 283 L HA 0.858 5.200 4.340 0.003 0.000 0.274 283 L C 0.279 177.234 176.870 0.141 0.000 1.007 283 L CA -0.897 54.034 54.840 0.152 0.000 0.818 283 L CB 2.095 44.248 42.059 0.156 0.000 1.284 283 L HN 0.672 nan 8.230 nan 0.000 0.424 284 G N 1.231 110.119 108.800 0.148 0.000 2.660 284 G HA2 0.825 4.786 3.960 0.003 0.000 0.294 284 G HA3 0.825 4.786 3.960 0.003 0.000 0.294 284 G C -1.928 173.055 174.900 0.138 0.000 1.369 284 G CA -0.522 44.657 45.100 0.131 0.000 0.912 284 G HN 0.765 nan 8.290 nan 0.000 0.479 285 A N -0.370 122.514 122.820 0.106 0.000 2.465 285 A HA 0.920 5.242 4.320 0.003 0.000 0.292 285 A C -0.096 177.493 177.584 0.009 0.000 1.041 285 A CA 0.154 52.198 52.037 0.011 0.000 0.718 285 A CB 1.500 20.537 19.000 0.061 0.000 1.266 285 A HN 1.990 nan 8.150 nan 0.000 0.403 286 G N -0.072 108.652 108.800 -0.126 0.000 2.766 286 G HA2 0.581 4.542 3.960 0.003 0.000 0.288 286 G HA3 0.581 4.542 3.960 0.003 0.000 0.288 286 G C -0.311 174.463 174.900 -0.209 0.000 1.408 286 G CA -0.419 44.627 45.100 -0.089 0.000 0.852 286 G HN 0.957 nan 8.290 nan 0.000 0.487 287 S N 0.591 116.101 115.700 -0.316 0.000 2.599 287 S HA 0.136 4.608 4.470 0.003 0.000 0.303 287 S C -0.159 174.145 174.600 -0.493 0.000 1.267 287 S CA 0.871 58.658 58.200 -0.688 0.000 1.055 287 S CB -0.309 62.102 63.200 -1.316 0.000 0.790 287 S HN 0.657 nan 8.310 nan 0.000 0.500 288 W N 2.097 123.413 121.300 0.027 0.000 5.043 288 W HA -0.161 4.501 4.660 0.003 0.000 0.411 288 W C -0.267 176.230 176.519 -0.037 0.000 1.609 288 W CA -0.021 57.355 57.345 0.052 0.000 0.894 288 W CB -2.928 26.615 29.460 0.139 0.000 2.818 288 W HN 0.917 nan 8.180 nan 0.000 1.308 289 D N -0.047 120.311 120.400 -0.069 0.000 2.810 289 D HA -0.233 4.408 4.640 0.003 0.000 0.224 289 D C 0.249 176.332 176.300 -0.361 0.000 1.222 289 D CA 1.242 55.054 54.000 -0.312 0.000 0.698 289 D CB -0.818 39.839 40.800 -0.239 0.000 0.961 289 D HN 0.287 nan 8.370 nan 0.000 0.403 290 N N 1.123 119.595 118.700 -0.379 0.000 2.527 290 N HA 0.170 4.911 4.740 0.003 0.000 0.236 290 N C -1.357 173.952 175.510 -0.334 0.000 0.999 290 N CA -0.227 52.700 53.050 -0.206 0.000 0.935 290 N CB 0.278 38.746 38.487 -0.031 0.000 1.132 290 N HN 0.080 nan 8.380 nan 0.000 0.511 291 Y N 1.695 122.008 120.300 0.022 0.000 2.387 291 Y HA 0.541 5.092 4.550 0.003 0.000 0.336 291 Y C 0.718 176.624 175.900 0.010 0.000 1.067 291 Y CA -0.805 57.310 58.100 0.026 0.000 1.114 291 Y CB 1.565 40.045 38.460 0.034 0.000 1.208 291 Y HN 0.303 nan 8.280 nan 0.000 0.458 292 R N 1.330 121.956 120.500 0.209 0.000 2.566 292 R HA 0.660 5.001 4.340 0.003 0.000 0.271 292 R C -1.684 174.713 176.300 0.163 0.000 1.071 292 R CA -0.523 55.657 56.100 0.134 0.000 0.915 292 R CB 1.549 31.902 30.300 0.089 0.000 1.228 292 R HN 0.822 nan 8.270 nan 0.000 0.449 293 S N 1.903 117.703 115.700 0.167 0.000 2.541 293 S HA 0.542 5.014 4.470 0.003 0.000 0.280 293 S C -1.162 173.523 174.600 0.142 0.000 1.112 293 S CA -0.799 57.501 58.200 0.167 0.000 0.925 293 S CB 2.135 65.448 63.200 0.189 0.000 1.067 293 S HN 0.696 nan 8.310 nan 0.000 0.479 294 E N 1.531 121.807 120.200 0.125 0.000 2.304 294 E HA 0.584 4.936 4.350 0.003 0.000 0.277 294 E C -2.226 174.409 176.600 0.058 0.000 0.898 294 E CA -0.856 55.603 56.400 0.097 0.000 0.764 294 E CB 1.682 31.452 29.700 0.116 0.000 1.216 294 E HN 0.582 nan 8.360 nan 0.000 0.419 295 L N 3.540 124.774 121.223 0.019 0.000 2.381 295 L HA 0.638 4.979 4.340 0.003 0.000 0.268 295 L C -1.758 175.052 176.870 -0.100 0.000 0.997 295 L CA -0.312 54.509 54.840 -0.031 0.000 0.818 295 L CB 1.942 44.025 42.059 0.040 0.000 1.310 295 L HN 0.610 nan 8.230 nan 0.000 0.416 296 D N 3.448 123.717 120.400 -0.218 0.000 2.478 296 D HA 0.426 5.068 4.640 0.003 0.000 0.240 296 D C -1.820 174.392 176.300 -0.146 0.000 1.364 296 D CA -0.054 53.806 54.000 -0.232 0.000 0.987 296 D CB 1.535 42.037 40.800 -0.497 0.000 1.328 296 D HN 0.252 nan 8.370 nan 0.000 0.584 297 V N 2.125 121.993 119.914 -0.077 0.000 2.495 297 V HA 0.774 4.895 4.120 0.003 0.000 0.298 297 V C 0.081 176.107 176.094 -0.113 0.000 1.031 297 V CA -0.691 61.554 62.300 -0.091 0.000 0.871 297 V CB 1.621 33.413 31.823 -0.053 0.000 0.988 297 V HN 0.530 nan 8.190 nan 0.000 0.432 298 S N 2.336 117.920 115.700 -0.192 0.000 2.549 298 S HA 0.976 5.447 4.470 0.003 0.000 0.280 298 S C -0.317 174.232 174.600 -0.084 0.000 1.109 298 S CA 0.346 58.476 58.200 -0.116 0.000 0.905 298 S CB 1.903 65.053 63.200 -0.084 0.000 1.081 298 S HN 1.667 nan 8.310 nan 0.000 0.477 299 G N 2.613 111.419 108.800 0.010 0.000 2.324 299 G HA2 0.370 4.332 3.960 0.003 0.000 0.293 299 G HA3 0.370 4.332 3.960 0.003 0.000 0.293 299 G C -3.587 171.326 174.900 0.022 0.000 1.297 299 G CA -0.699 44.460 45.100 0.098 0.000 0.853 299 G HN 0.562 nan 8.290 nan 0.000 0.535 300 P HA 0.348 nan 4.420 nan 0.000 0.275 300 P C 0.596 177.855 177.300 -0.068 0.000 1.227 300 P CA -0.274 62.788 63.100 -0.063 0.000 0.781 300 P CB 1.456 33.126 31.700 -0.051 0.000 0.906 301 L N 0.896 122.051 121.223 -0.112 0.000 2.408 301 L HA 0.091 4.433 4.340 0.003 0.000 0.215 301 L C 1.451 178.260 176.870 -0.101 0.000 1.081 301 L CA 0.751 55.527 54.840 -0.108 0.000 0.840 301 L CB -0.336 41.641 42.059 -0.137 0.000 1.002 301 L HN 0.441 nan 8.230 nan 0.000 0.468 302 T N -3.438 111.051 114.554 -0.108 0.000 2.944 302 T HA 0.155 4.506 4.350 0.003 0.000 0.284 302 T C 0.966 175.582 174.700 -0.141 0.000 1.010 302 T CA -0.735 61.302 62.100 -0.105 0.000 1.025 302 T CB 1.703 70.521 68.868 -0.083 0.000 1.079 302 T HN 0.111 nan 8.240 nan 0.000 0.516 303 E N 1.152 121.237 120.200 -0.191 0.000 2.285 303 E HA -0.106 4.245 4.350 0.003 0.000 0.194 303 E C 1.948 178.322 176.600 -0.377 0.000 0.997 303 E CA 1.263 57.467 56.400 -0.327 0.000 0.845 303 E CB -0.845 28.580 29.700 -0.458 0.000 0.782 303 E HN 0.725 nan 8.360 nan 0.000 0.491 304 S N 0.279 115.830 115.700 -0.248 0.000 2.453 304 S HA 0.125 4.597 4.470 0.003 0.000 0.231 304 S C 1.821 176.376 174.600 -0.076 0.000 1.005 304 S CA 0.987 59.099 58.200 -0.147 0.000 0.949 304 S CB -0.390 62.765 63.200 -0.075 0.000 0.774 304 S HN 0.551 nan 8.310 nan 0.000 0.510 305 G N 2.693 111.440 108.800 -0.087 0.000 2.195 305 G HA2 -0.378 3.584 3.960 0.003 0.000 0.246 305 G HA3 -0.378 3.584 3.960 0.003 0.000 0.246 305 G C 0.803 175.646 174.900 -0.095 0.000 0.984 305 G CA 0.474 45.531 45.100 -0.072 0.000 0.633 305 G HN 0.700 nan 8.290 nan 0.000 0.525 306 N N 0.464 119.131 118.700 -0.055 0.000 2.272 306 N HA -0.010 4.731 4.740 0.003 0.000 0.185 306 N C 0.776 176.240 175.510 -0.076 0.000 1.014 306 N CA 1.858 54.888 53.050 -0.034 0.000 0.870 306 N CB -0.351 38.142 38.487 0.009 0.000 0.975 306 N HN 0.655 nan 8.380 nan 0.000 0.433 307 V N 0.508 120.346 119.914 -0.126 0.000 2.459 307 V HA 0.483 4.605 4.120 0.003 0.000 0.295 307 V C 0.147 176.083 176.094 -0.263 0.000 1.029 307 V CA -0.804 61.348 62.300 -0.246 0.000 0.874 307 V CB 1.376 33.038 31.823 -0.268 0.000 0.985 307 V HN 0.121 nan 8.190 nan 0.000 0.438 308 R N 1.754 122.064 120.500 -0.317 0.000 2.837 308 R HA 0.850 5.192 4.340 0.003 0.000 0.271 308 R C -0.263 175.888 176.300 -0.248 0.000 0.993 308 R CA -0.578 55.371 56.100 -0.250 0.000 0.931 308 R CB 2.542 32.689 30.300 -0.254 0.000 1.206 308 R HN 0.958 nan 8.270 nan 0.000 0.474 309 G N 0.598 109.294 108.800 -0.173 0.000 2.690 309 G HA2 0.624 4.586 3.960 0.003 0.000 0.293 309 G HA3 0.624 4.586 3.960 0.003 0.000 0.293 309 G C -1.741 173.087 174.900 -0.120 0.000 1.399 309 G CA -0.565 44.438 45.100 -0.162 0.000 0.890 309 G HN 0.428 nan 8.290 nan 0.000 0.485 310 R N -0.263 120.148 120.500 -0.148 0.000 2.651 310 R HA 0.731 5.072 4.340 0.003 0.000 0.278 310 R C -1.209 174.967 176.300 -0.207 0.000 1.010 310 R CA -0.548 55.468 56.100 -0.139 0.000 0.896 310 R CB 2.124 32.361 30.300 -0.105 0.000 1.211 310 R HN 0.996 nan 8.270 nan 0.000 0.456 311 A N 2.919 125.657 122.820 -0.137 0.000 2.422 311 A HA 0.705 5.027 4.320 0.003 0.000 0.302 311 A C -1.486 176.083 177.584 -0.025 0.000 1.041 311 A CA -0.600 51.370 52.037 -0.112 0.000 0.708 311 A CB 1.973 20.933 19.000 -0.067 0.000 1.257 311 A HN 0.371 nan 8.150 nan 0.000 0.414 312 V N 0.774 120.724 119.914 0.059 0.000 2.709 312 V HA 0.840 4.961 4.120 0.003 0.000 0.308 312 V C 0.158 176.339 176.094 0.145 0.000 1.062 312 V CA -0.207 62.158 62.300 0.108 0.000 0.901 312 V CB 1.634 33.564 31.823 0.179 0.000 1.003 312 V HN 1.504 nan 8.190 nan 0.000 0.425 313 A N 3.070 125.949 122.820 0.099 0.000 2.435 313 A HA 1.061 5.383 4.320 0.003 0.000 0.304 313 A C -0.497 177.102 177.584 0.024 0.000 1.064 313 A CA -0.187 51.890 52.037 0.067 0.000 0.727 313 A CB 2.009 21.100 19.000 0.153 0.000 1.284 313 A HN 1.791 nan 8.150 nan 0.000 0.415 314 A N 0.405 123.204 122.820 -0.034 0.000 2.594 314 A HA 0.748 5.070 4.320 0.003 0.000 0.295 314 A C -1.758 175.867 177.584 0.067 0.000 1.071 314 A CA -0.381 51.677 52.037 0.034 0.000 0.685 314 A CB 1.186 20.206 19.000 0.033 0.000 1.285 314 A HN 1.931 nan 8.150 nan 0.000 0.405 315 Y N 0.620 120.911 120.300 -0.014 0.000 2.470 315 Y HA 0.685 5.236 4.550 0.003 0.000 0.341 315 Y C -0.802 175.128 175.900 0.051 0.000 1.021 315 Y CA -0.340 57.762 58.100 0.002 0.000 1.025 315 Y CB 1.927 40.395 38.460 0.014 0.000 1.266 315 Y HN 0.885 nan 8.280 nan 0.000 0.448 316 Q N 4.688 124.166 119.800 -0.537 0.000 2.315 316 Q HA 0.377 4.719 4.340 0.003 0.000 0.273 316 Q C -2.420 173.286 176.000 -0.490 0.000 1.053 316 Q CA -0.730 54.849 55.803 -0.373 0.000 0.817 316 Q CB 1.937 30.608 28.738 -0.112 0.000 1.326 316 Q HN 0.759 nan 8.270 nan 0.000 0.423 317 D N 3.225 123.459 120.400 -0.276 0.000 2.788 317 D HA 0.356 4.998 4.640 0.003 0.000 0.247 317 D C -1.612 174.727 176.300 0.066 0.000 1.236 317 D CA -0.200 53.722 54.000 -0.130 0.000 0.898 317 D CB 1.250 42.005 40.800 -0.075 0.000 1.401 317 D HN 0.666 nan 8.370 nan 0.000 0.549 318 K N 1.634 122.101 120.400 0.112 0.000 2.509 318 K HA 0.566 4.887 4.320 0.003 0.000 0.266 318 K C -0.847 175.969 176.600 0.361 0.000 0.987 318 K CA -0.705 55.691 56.287 0.180 0.000 0.868 318 K CB 2.062 34.667 32.500 0.175 0.000 1.421 318 K HN 0.192 nan 8.250 nan 0.000 0.444 319 H N -0.119 119.048 119.070 0.163 0.000 3.330 319 H HA 0.607 5.165 4.556 0.003 0.000 0.229 319 H C -0.290 175.182 175.328 0.240 0.000 1.635 319 H CA -0.539 55.610 56.048 0.169 0.000 1.676 319 H CB 1.403 31.265 29.762 0.166 0.000 1.440 319 H HN 0.858 nan 8.280 nan 0.000 0.967 320 S N -0.800 115.063 115.700 0.272 0.000 2.643 320 S HA 0.171 4.643 4.470 0.003 0.000 0.270 320 S C 0.408 174.648 174.600 -0.601 0.000 1.166 320 S CA -0.429 57.750 58.200 -0.036 0.000 0.815 320 S CB 0.007 63.090 63.200 -0.194 0.000 1.139 320 S HN 0.523 nan 8.310 nan 0.000 0.472 321 F N 0.304 119.381 119.950 -1.455 0.000 2.449 321 F HA 0.333 4.861 4.527 0.003 0.000 0.299 321 F C 0.701 176.143 175.800 -0.596 0.000 1.092 321 F CA 0.174 57.286 58.000 -1.481 0.000 1.446 321 F CB -0.532 37.529 39.000 -1.564 0.000 1.084 321 F HN 0.333 nan 8.300 nan 0.000 0.567 322 M N 1.684 120.590 119.600 -1.156 0.000 2.209 322 M HA 0.150 4.631 4.480 0.003 0.000 0.355 322 M C -0.298 175.718 176.300 -0.473 0.000 1.171 322 M CA -0.657 54.142 55.300 -0.834 0.000 1.069 322 M CB 0.969 32.969 32.600 -1.001 0.000 1.622 322 M HN -0.007 nan 8.290 nan 0.000 0.459 323 D N 2.777 122.965 120.400 -0.353 0.000 2.478 323 D HA -0.106 4.535 4.640 0.003 0.000 0.234 323 D C 0.759 176.757 176.300 -0.503 0.000 1.154 323 D CA 1.044 54.895 54.000 -0.248 0.000 0.874 323 D CB 0.475 41.227 40.800 -0.082 0.000 1.198 323 D HN 0.796 nan 8.370 nan 0.000 0.455 324 H N 0.896 119.864 119.070 -0.170 0.000 2.684 324 H HA -0.311 4.247 4.556 0.003 0.000 0.309 324 H C -1.369 173.883 175.328 -0.128 0.000 1.102 324 H CA 0.843 56.781 56.048 -0.184 0.000 1.147 324 H CB -2.749 26.871 29.762 -0.235 0.000 1.391 324 H HN 0.492 nan 8.280 nan 0.000 0.398 325 Y N 1.150 121.208 120.300 -0.403 0.000 2.350 325 Y HA 0.495 5.047 4.550 0.003 0.000 0.338 325 Y C -0.240 175.508 175.900 -0.253 0.000 0.961 325 Y CA -0.410 57.507 58.100 -0.305 0.000 1.100 325 Y CB 1.490 39.754 38.460 -0.327 0.000 1.179 325 Y HN 0.518 nan 8.280 nan 0.000 0.454 326 E N 5.638 125.390 120.200 -0.746 0.000 2.393 326 E HA 0.611 4.962 4.350 0.003 0.000 0.273 326 E C -1.800 174.406 176.600 -0.655 0.000 0.918 326 E CA -1.417 54.677 56.400 -0.510 0.000 0.773 326 E CB 2.500 32.054 29.700 -0.244 0.000 1.275 326 E HN 0.703 nan 8.360 nan 0.000 0.451 327 R N 1.514 121.856 120.500 -0.264 0.000 2.510 327 R HA 0.330 4.672 4.340 0.003 0.000 0.287 327 R C -1.456 174.818 176.300 -0.044 0.000 1.084 327 R CA -0.653 55.356 56.100 -0.151 0.000 0.934 327 R CB 1.482 31.764 30.300 -0.030 0.000 1.201 327 R HN 0.531 nan 8.270 nan 0.000 0.431 328 K N 2.454 122.837 120.400 -0.028 0.000 2.213 328 K HA 0.276 4.597 4.320 0.003 0.000 0.270 328 K C -0.681 175.905 176.600 -0.024 0.000 1.002 328 K CA -0.575 55.684 56.287 -0.045 0.000 0.868 328 K CB 2.055 34.598 32.500 0.071 0.000 1.093 328 K HN 0.588 nan 8.250 nan 0.000 0.454 329 T N -0.624 113.868 114.554 -0.103 0.000 2.824 329 T HA 0.446 4.798 4.350 0.003 0.000 0.282 329 T C -0.649 174.057 174.700 0.009 0.000 0.993 329 T CA -0.620 61.464 62.100 -0.026 0.000 0.967 329 T CB 1.234 70.091 68.868 -0.018 0.000 0.960 329 T HN 0.297 nan 8.240 nan 0.000 0.441 330 S N 2.449 118.189 115.700 0.066 0.000 2.502 330 S HA 0.721 5.192 4.470 0.003 0.000 0.304 330 S C -0.794 173.763 174.600 -0.072 0.000 1.097 330 S CA -0.758 57.482 58.200 0.067 0.000 1.045 330 S CB 1.459 64.780 63.200 0.203 0.000 1.019 330 S HN 1.175 nan 8.310 nan 0.000 0.481 331 V N 4.340 124.119 119.914 -0.226 0.000 2.623 331 V HA 0.754 4.876 4.120 0.003 0.000 0.304 331 V C -2.232 173.682 176.094 -0.300 0.000 1.054 331 V CA -0.494 61.706 62.300 -0.166 0.000 0.882 331 V CB 1.039 32.830 31.823 -0.054 0.000 1.002 331 V HN 0.838 nan 8.190 nan 0.000 0.424 332 Y N 5.652 126.120 120.300 0.280 0.000 2.524 332 Y HA 0.843 5.394 4.550 0.002 0.000 0.344 332 Y C -0.776 175.293 175.900 0.280 0.000 1.012 332 Y CA -0.965 57.272 58.100 0.228 0.000 1.068 332 Y CB 2.146 40.705 38.460 0.165 0.000 1.249 332 Y HN 0.802 nan 8.280 nan 0.000 0.468 333 Y N 0.407 120.837 120.300 0.217 0.000 2.376 333 Y HA 0.654 5.206 4.550 0.003 0.000 0.321 333 Y C -1.110 174.841 175.900 0.084 0.000 1.189 333 Y CA -1.373 56.802 58.100 0.125 0.000 1.069 333 Y CB 1.655 40.154 38.460 0.064 0.000 1.292 333 Y HN 0.766 nan 8.280 nan 0.000 0.430 334 G N 5.631 114.267 108.800 -0.273 0.000 2.591 334 G HA2 0.684 4.646 3.960 0.003 0.000 0.306 334 G HA3 0.684 4.646 3.960 0.003 0.000 0.306 334 G C -2.165 172.433 174.900 -0.504 0.000 1.334 334 G CA -0.846 44.021 45.100 -0.388 0.000 0.981 334 G HN 0.829 nan 8.290 nan 0.000 0.491 335 I N 0.887 121.183 120.570 -0.457 0.000 2.827 335 I HA 0.660 4.832 4.170 0.003 0.000 0.298 335 I C -1.575 174.435 176.117 -0.179 0.000 1.235 335 I CA -1.216 59.925 61.300 -0.265 0.000 1.021 335 I CB 2.218 40.117 38.000 -0.168 0.000 1.259 335 I HN 0.372 nan 8.210 nan 0.000 0.427 336 L N 5.978 127.130 121.223 -0.120 0.000 2.401 336 L HA 0.578 4.920 4.340 0.003 0.000 0.266 336 L C -1.003 175.780 176.870 -0.144 0.000 0.991 336 L CA -0.583 54.137 54.840 -0.201 0.000 0.818 336 L CB 2.158 44.071 42.059 -0.245 0.000 1.321 336 L HN 0.512 nan 8.230 nan 0.000 0.413 337 E N 2.167 122.210 120.200 -0.262 0.000 2.191 337 E HA 0.506 4.858 4.350 0.003 0.000 0.263 337 E C -1.644 174.788 176.600 -0.281 0.000 0.881 337 E CA -0.473 55.845 56.400 -0.137 0.000 0.757 337 E CB 2.113 31.768 29.700 -0.075 0.000 1.147 337 E HN 0.239 nan 8.360 nan 0.000 0.414 338 F N 1.507 121.452 119.950 -0.008 0.000 2.469 338 F HA 0.287 4.816 4.527 0.003 0.000 0.332 338 F C 0.158 175.957 175.800 -0.002 0.000 1.103 338 F CA -0.887 57.105 58.000 -0.013 0.000 0.979 338 F CB 1.429 40.422 39.000 -0.011 0.000 1.137 338 F HN 0.224 nan 8.300 nan 0.000 0.463 339 D N 4.112 124.612 120.400 0.167 0.000 2.373 339 D HA 0.289 4.930 4.640 0.003 0.000 0.227 339 D C 1.044 177.409 176.300 0.108 0.000 1.091 339 D CA -0.016 54.051 54.000 0.112 0.000 0.840 339 D CB 1.521 42.364 40.800 0.072 0.000 1.060 339 D HN 0.444 nan 8.370 nan 0.000 0.502 340 L N 2.249 123.525 121.223 0.090 0.000 2.044 340 L HA -0.089 4.253 4.340 0.003 0.000 0.205 340 L C 0.760 177.656 176.870 0.044 0.000 1.075 340 L CA 0.982 55.854 54.840 0.054 0.000 0.747 340 L CB -0.253 41.825 42.059 0.032 0.000 0.903 340 L HN 0.421 nan 8.230 nan 0.000 0.435 341 N N -3.254 115.476 118.700 0.051 0.000 2.972 341 N HA 0.252 4.994 4.740 0.003 0.000 0.262 341 N C -2.421 173.116 175.510 0.045 0.000 1.478 341 N CA -1.368 51.709 53.050 0.044 0.000 0.841 341 N CB 0.379 38.891 38.487 0.042 0.000 1.512 341 N HN -0.374 nan 8.380 nan 0.000 0.548 342 P HA -0.054 nan 4.420 nan 0.000 0.226 342 P C -0.422 176.885 177.300 0.011 0.000 1.146 342 P CA 1.216 64.333 63.100 0.028 0.000 0.773 342 P CB 0.147 31.860 31.700 0.022 0.000 0.772 343 D N -1.183 119.218 120.400 0.001 0.000 2.407 343 D HA 0.076 4.718 4.640 0.003 0.000 0.208 343 D C 0.032 176.311 176.300 -0.036 0.000 1.083 343 D CA 0.661 54.618 54.000 -0.071 0.000 0.844 343 D CB 0.547 41.264 40.800 -0.139 0.000 0.967 343 D HN 0.127 nan 8.370 nan 0.000 0.506 344 T N 0.703 115.293 114.554 0.061 0.000 2.928 344 T HA 0.486 4.838 4.350 0.003 0.000 0.296 344 T C -0.453 174.296 174.700 0.082 0.000 1.000 344 T CA -0.575 61.590 62.100 0.109 0.000 0.989 344 T CB 2.409 71.363 68.868 0.143 0.000 1.005 344 T HN -0.138 nan 8.240 nan 0.000 0.442 345 M N 4.068 123.718 119.600 0.083 0.000 2.259 345 M HA 0.663 5.144 4.480 0.003 0.000 0.304 345 M C -1.866 174.499 176.300 0.109 0.000 1.019 345 M CA -1.186 54.172 55.300 0.098 0.000 0.922 345 M CB 1.542 34.197 32.600 0.092 0.000 1.600 345 M HN 0.594 nan 8.290 nan 0.000 0.433 346 L N 4.566 125.874 121.223 0.142 0.000 2.317 346 L HA 0.706 5.048 4.340 0.003 0.000 0.281 346 L C -1.164 175.841 176.870 0.224 0.000 1.024 346 L CA 0.443 55.375 54.840 0.154 0.000 0.810 346 L CB 2.078 44.201 42.059 0.106 0.000 1.240 346 L HN 0.701 nan 8.230 nan 0.000 0.427 347 T N 5.046 119.725 114.554 0.208 0.000 2.812 347 T HA 0.625 4.976 4.350 0.003 0.000 0.282 347 T C -0.796 174.039 174.700 0.224 0.000 0.990 347 T CA -0.399 61.841 62.100 0.234 0.000 0.960 347 T CB 1.387 70.411 68.868 0.260 0.000 0.948 347 T HN 0.629 nan 8.240 nan 0.000 0.438 348 V N 0.716 120.726 119.914 0.160 0.000 2.715 348 V HA 1.101 5.223 4.120 0.003 0.000 0.310 348 V C 0.009 175.972 176.094 -0.218 0.000 1.054 348 V CA -0.572 61.726 62.300 -0.004 0.000 0.928 348 V CB 1.492 33.333 31.823 0.031 0.000 1.007 348 V HN 1.069 nan 8.190 nan 0.000 0.437 349 G N 1.437 109.802 108.800 -0.726 0.000 2.646 349 G HA2 0.928 4.890 3.960 0.003 0.000 0.291 349 G HA3 0.928 4.890 3.960 0.003 0.000 0.291 349 G C -1.185 173.212 174.900 -0.839 0.000 1.445 349 G CA -0.267 44.317 45.100 -0.860 0.000 0.814 349 G HN 1.702 nan 8.290 nan 0.000 0.495 350 A N 0.181 122.844 122.820 -0.262 0.000 2.539 350 A HA 0.935 5.257 4.320 0.003 0.000 0.296 350 A C -1.321 176.450 177.584 0.312 0.000 1.073 350 A CA -0.181 51.867 52.037 0.018 0.000 0.700 350 A CB 2.313 21.323 19.000 0.017 0.000 1.296 350 A HN 1.421 nan 8.150 nan 0.000 0.405 351 D N -1.356 119.249 120.400 0.342 0.000 2.599 351 D HA 0.615 5.257 4.640 0.003 0.000 0.252 351 D C -1.200 175.304 176.300 0.340 0.000 1.232 351 D CA -0.407 53.815 54.000 0.370 0.000 0.819 351 D CB 1.084 42.030 40.800 0.243 0.000 1.401 351 D HN 0.846 nan 8.370 nan 0.000 0.429 352 Y N -0.199 120.210 120.300 0.181 0.000 2.424 352 Y HA 0.457 5.009 4.550 0.003 0.000 0.323 352 Y C -2.072 173.919 175.900 0.153 0.000 1.174 352 Y CA -0.425 57.788 58.100 0.189 0.000 1.060 352 Y CB 1.723 40.340 38.460 0.263 0.000 1.314 352 Y HN 0.694 nan 8.280 nan 0.000 0.439 353 Q N 4.762 124.250 119.800 -0.520 0.000 2.309 353 Q HA 0.362 4.703 4.340 0.003 0.000 0.273 353 Q C -2.440 173.292 176.000 -0.447 0.000 1.040 353 Q CA -0.764 54.801 55.803 -0.397 0.000 0.834 353 Q CB 2.131 30.785 28.738 -0.140 0.000 1.345 353 Q HN 0.742 nan 8.270 nan 0.000 0.414 354 D N 2.516 122.755 120.400 -0.269 0.000 2.593 354 D HA 0.351 4.993 4.640 0.003 0.000 0.251 354 D C -1.372 174.939 176.300 0.018 0.000 1.140 354 D CA -0.305 53.641 54.000 -0.090 0.000 0.855 354 D CB 1.218 42.018 40.800 -0.001 0.000 1.267 354 D HN 0.532 nan 8.370 nan 0.000 0.532 355 N N 2.875 121.614 118.700 0.065 0.000 2.446 355 N HA 0.227 4.968 4.740 0.003 0.000 0.265 355 N C -1.295 174.285 175.510 0.117 0.000 0.975 355 N CA -0.499 52.597 53.050 0.078 0.000 0.928 355 N CB 1.946 40.477 38.487 0.073 0.000 1.160 355 N HN 0.336 nan 8.380 nan 0.000 0.495 356 D N 2.671 123.125 120.400 0.090 0.000 2.389 356 D HA 0.345 4.987 4.640 0.003 0.000 0.256 356 D C -2.626 173.698 176.300 0.040 0.000 1.239 356 D CA -1.532 52.521 54.000 0.089 0.000 0.925 356 D CB 2.008 42.858 40.800 0.083 0.000 1.145 356 D HN 0.221 nan 8.370 nan 0.000 0.542 357 P HA 0.519 nan 4.420 nan 0.000 0.288 357 P C -0.877 176.370 177.300 -0.087 0.000 1.297 357 P CA -0.791 62.245 63.100 -0.106 0.000 0.864 357 P CB 1.937 33.607 31.700 -0.051 0.000 1.237 358 K N -1.242 119.021 120.400 -0.228 0.000 2.482 358 K HA 0.514 4.836 4.320 0.003 0.000 0.257 358 K C 0.466 177.000 176.600 -0.111 0.000 0.969 358 K CA -0.441 55.796 56.287 -0.084 0.000 0.842 358 K CB 1.254 33.725 32.500 -0.048 0.000 1.359 358 K HN 0.811 nan 8.250 nan 0.000 0.441 359 G N 0.931 109.753 108.800 0.036 0.000 2.225 359 G HA2 -0.270 3.692 3.960 0.003 0.000 0.267 359 G HA3 -0.270 3.692 3.960 0.003 0.000 0.267 359 G C -0.068 174.978 174.900 0.244 0.000 1.024 359 G CA 0.561 45.734 45.100 0.123 0.000 0.784 359 G HN 0.385 nan 8.290 nan 0.000 0.507 360 S N 0.257 116.114 115.700 0.262 0.000 2.537 360 S HA 0.487 4.959 4.470 0.003 0.000 0.286 360 S C 1.220 175.985 174.600 0.275 0.000 1.299 360 S CA 0.326 58.737 58.200 0.352 0.000 1.067 360 S CB 1.033 64.435 63.200 0.337 0.000 0.864 360 S HN 1.154 nan 8.310 nan 0.000 0.494 361 G N 1.320 110.269 108.800 0.249 0.000 2.547 361 G HA2 0.484 4.446 3.960 0.003 0.000 0.291 361 G HA3 0.484 4.446 3.960 0.003 0.000 0.291 361 G C -1.451 173.709 174.900 0.432 0.000 1.211 361 G CA -0.420 44.846 45.100 0.277 0.000 0.950 361 G HN 0.645 nan 8.290 nan 0.000 0.504 362 W N -0.228 121.192 121.300 0.200 0.000 3.042 362 W HA 0.504 5.165 4.660 0.003 0.000 0.337 362 W C 0.158 176.791 176.519 0.190 0.000 1.086 362 W CA -0.820 56.669 57.345 0.240 0.000 1.236 362 W CB 1.028 30.612 29.460 0.208 0.000 1.381 362 W HN 1.241 nan 8.180 nan 0.000 0.472 363 S N 4.442 120.437 115.700 0.492 0.000 3.783 363 S HA 0.217 4.689 4.470 0.003 0.000 0.497 363 S C 0.341 175.077 174.600 0.227 0.000 0.804 363 S CA 2.005 60.361 58.200 0.261 0.000 1.361 363 S CB -1.607 61.381 63.200 -0.353 0.000 0.873 363 S HN 2.616 nan 8.310 nan 0.000 0.671 364 G N 2.510 111.501 108.800 0.319 0.000 2.750 364 G HA2 -0.157 3.805 3.960 0.003 0.000 0.228 364 G HA3 -0.157 3.805 3.960 0.003 0.000 0.228 364 G C 0.523 175.462 174.900 0.065 0.000 1.367 364 G CA 0.172 45.330 45.100 0.096 0.000 0.871 364 G HN 1.602 nan 8.290 nan 0.000 0.560 365 S N -0.548 115.130 115.700 -0.037 0.000 2.502 365 S HA 0.533 5.005 4.470 0.003 0.000 0.215 365 S C 0.102 174.957 174.600 0.426 0.000 1.009 365 S CA 1.384 59.683 58.200 0.165 0.000 0.908 365 S CB -0.008 63.336 63.200 0.241 0.000 0.801 365 S HN 1.429 nan 8.310 nan 0.000 0.505 366 F N -0.988 119.079 119.950 0.196 0.000 2.725 366 F HA 0.587 5.115 4.527 0.003 0.000 0.309 366 F C -3.629 172.194 175.800 0.038 0.000 1.132 366 F CA -2.538 55.575 58.000 0.189 0.000 0.957 366 F CB 0.244 39.292 39.000 0.079 0.000 1.286 366 F HN -0.307 nan 8.300 nan 0.000 0.440 367 P HA 0.299 nan 4.420 nan 0.000 0.276 367 P C 0.747 178.035 177.300 -0.020 0.000 1.230 367 P CA -0.341 62.782 63.100 0.039 0.000 0.776 367 P CB 1.194 32.947 31.700 0.088 0.000 0.888 368 L N 1.147 122.176 121.223 -0.322 0.000 2.131 368 L HA -0.077 4.265 4.340 0.003 0.000 0.210 368 L C 0.439 176.920 176.870 -0.647 0.000 1.092 368 L CA 1.591 56.057 54.840 -0.623 0.000 0.759 368 L CB -0.404 40.935 42.059 -1.201 0.000 0.903 368 L HN 0.325 nan 8.230 nan 0.000 0.435 369 F N -0.822 119.085 119.950 -0.071 0.000 2.563 369 F HA 0.272 4.800 4.527 0.003 0.000 0.316 369 F C 0.306 176.008 175.800 -0.163 0.000 1.076 369 F CA -2.113 55.827 58.000 -0.100 0.000 0.921 369 F CB 0.900 39.821 39.000 -0.131 0.000 1.209 369 F HN -0.110 nan 8.300 nan 0.000 0.462 370 D N -0.456 119.956 120.400 0.020 0.000 2.376 370 D HA 0.118 4.760 4.640 0.003 0.000 0.268 370 D C 1.141 177.349 176.300 -0.154 0.000 1.252 370 D CA -0.028 53.901 54.000 -0.118 0.000 1.041 370 D CB -0.076 40.643 40.800 -0.134 0.000 1.109 370 D HN 0.395 nan 8.370 nan 0.000 0.552 371 S N -1.867 113.722 115.700 -0.185 0.000 2.481 371 S HA -0.145 4.327 4.470 0.003 0.000 0.231 371 S C 1.446 175.929 174.600 -0.195 0.000 0.996 371 S CA 0.617 58.665 58.200 -0.254 0.000 0.942 371 S CB -0.467 62.622 63.200 -0.186 0.000 0.768 371 S HN 0.556 nan 8.310 nan 0.000 0.520 372 Q N 0.387 120.102 119.800 -0.140 0.000 2.282 372 Q HA 0.332 4.674 4.340 0.003 0.000 0.206 372 Q C 0.892 176.799 176.000 -0.156 0.000 0.878 372 Q CA 0.186 55.911 55.803 -0.130 0.000 0.944 372 Q CB 0.560 29.245 28.738 -0.087 0.000 1.100 372 Q HN 0.729 nan 8.270 nan 0.000 0.509 373 G N 2.049 110.753 108.800 -0.160 0.000 2.160 373 G HA2 -0.204 3.757 3.960 0.003 0.000 0.244 373 G HA3 -0.204 3.757 3.960 0.003 0.000 0.244 373 G C -0.329 174.518 174.900 -0.087 0.000 1.022 373 G CA -0.159 44.801 45.100 -0.234 0.000 0.741 373 G HN 0.237 nan 8.290 nan 0.000 0.508 374 N N 0.014 118.734 118.700 0.033 0.000 2.515 374 N HA 0.329 5.070 4.740 0.003 0.000 0.279 374 N C 0.619 176.282 175.510 0.255 0.000 1.164 374 N CA -0.439 52.671 53.050 0.101 0.000 0.982 374 N CB 0.675 39.184 38.487 0.036 0.000 1.170 374 N HN 0.310 nan 8.380 nan 0.000 0.474 375 R N 1.305 121.958 120.500 0.255 0.000 2.484 375 R HA 0.053 4.395 4.340 0.003 0.000 0.293 375 R C 0.012 176.361 176.300 0.081 0.000 1.023 375 R CA -0.090 56.123 56.100 0.188 0.000 1.037 375 R CB 0.086 30.491 30.300 0.175 0.000 0.951 375 R HN 0.397 nan 8.270 nan 0.000 0.418 376 N N 1.886 120.601 118.700 0.025 0.000 2.492 376 N HA -0.037 4.704 4.740 0.003 0.000 0.260 376 N C -0.724 174.773 175.510 -0.021 0.000 1.215 376 N CA 0.443 53.479 53.050 -0.023 0.000 0.923 376 N CB 0.754 39.216 38.487 -0.042 0.000 1.092 376 N HN 0.433 nan 8.380 nan 0.000 0.448 377 D N 1.418 121.791 120.400 -0.044 0.000 2.414 377 D HA 0.393 5.035 4.640 0.003 0.000 0.232 377 D C -0.881 175.344 176.300 -0.126 0.000 1.070 377 D CA -0.464 53.513 54.000 -0.037 0.000 0.839 377 D CB 0.765 41.576 40.800 0.018 0.000 1.079 377 D HN 0.229 nan 8.370 nan 0.000 0.521 378 V N 0.567 120.332 119.914 -0.247 0.000 3.078 378 V HA 0.673 4.794 4.120 0.003 0.000 0.311 378 V C 0.167 176.210 176.094 -0.085 0.000 1.138 378 V CA -0.850 61.285 62.300 -0.273 0.000 1.007 378 V CB 1.686 33.096 31.823 -0.688 0.000 1.045 378 V HN 0.384 nan 8.190 nan 0.000 0.432 379 S N 1.410 117.115 115.700 0.009 0.000 2.566 379 S HA 0.210 4.681 4.470 0.003 0.000 0.280 379 S C 1.283 175.891 174.600 0.013 0.000 1.343 379 S CA -0.025 58.189 58.200 0.024 0.000 1.036 379 S CB 0.415 63.661 63.200 0.077 0.000 0.866 379 S HN 0.838 nan 8.310 nan 0.000 0.526 380 R N 1.175 121.521 120.500 -0.256 0.000 2.159 380 R HA -0.113 4.229 4.340 0.003 0.000 0.237 380 R C 2.161 178.565 176.300 0.174 0.000 1.131 380 R CA 1.534 57.400 56.100 -0.390 0.000 0.982 380 R CB -0.370 29.562 30.300 -0.614 0.000 0.868 380 R HN 0.744 nan 8.270 nan 0.000 0.453 381 S N -0.403 115.375 115.700 0.129 0.000 2.603 381 S HA -0.012 4.459 4.470 0.003 0.000 0.220 381 S C 0.410 175.050 174.600 0.067 0.000 0.967 381 S CA -0.406 57.833 58.200 0.065 0.000 0.920 381 S CB -0.195 63.024 63.200 0.032 0.000 0.773 381 S HN 0.174 nan 8.310 nan 0.000 0.529 382 F N 3.606 123.598 119.950 0.070 0.000 2.495 382 F HA 0.482 5.011 4.527 0.003 0.000 0.365 382 F C 0.173 176.060 175.800 0.146 0.000 1.090 382 F CA -0.342 57.720 58.000 0.102 0.000 1.235 382 F CB 0.484 39.525 39.000 0.069 0.000 1.119 382 F HN 0.129 nan 8.300 nan 0.000 0.562 383 N N 4.746 123.188 118.700 -0.430 0.000 2.540 383 N HA 0.118 4.860 4.740 0.003 0.000 0.275 383 N C -0.022 175.492 175.510 0.007 0.000 1.053 383 N CA -0.705 52.240 53.050 -0.174 0.000 0.876 383 N CB 0.420 38.642 38.487 -0.443 0.000 1.284 383 N HN 0.631 nan 8.380 nan 0.000 0.518 384 N N 1.525 120.343 118.700 0.198 0.000 2.520 384 N HA -0.003 4.738 4.740 0.003 0.000 0.185 384 N C 0.757 176.482 175.510 0.359 0.000 1.068 384 N CA 0.227 53.419 53.050 0.237 0.000 0.911 384 N CB -0.301 38.355 38.487 0.282 0.000 0.961 384 N HN 0.443 nan 8.380 nan 0.000 0.446 385 G N -0.653 108.392 108.800 0.408 0.000 2.503 385 G HA2 0.557 4.518 3.960 0.003 0.000 0.257 385 G HA3 0.557 4.518 3.960 0.003 0.000 0.257 385 G C -0.330 174.799 174.900 0.381 0.000 1.214 385 G CA -0.131 45.172 45.100 0.339 0.000 0.839 385 G HN 0.453 nan 8.290 nan 0.000 0.559 386 A N 1.203 124.036 122.820 0.022 0.000 2.351 386 A HA 0.369 4.691 4.320 0.003 0.000 0.257 386 A C 1.521 178.817 177.584 -0.481 0.000 1.087 386 A CA -0.232 51.570 52.037 -0.392 0.000 0.798 386 A CB 0.496 18.849 19.000 -1.078 0.000 1.033 386 A HN 0.787 nan 8.150 nan 0.000 0.488 387 K N 0.910 121.020 120.400 -0.484 0.000 2.127 387 K HA -0.171 4.150 4.320 0.003 0.000 0.208 387 K C 1.314 177.888 176.600 -0.042 0.000 1.047 387 K CA 2.409 58.574 56.287 -0.204 0.000 0.927 387 K CB -0.149 32.244 32.500 -0.178 0.000 0.716 387 K HN 0.972 nan 8.250 nan 0.000 0.450 388 W N -0.314 121.026 121.300 0.067 0.000 3.197 388 W HA 0.270 4.931 4.660 0.003 0.000 0.274 388 W C 0.233 176.831 176.519 0.132 0.000 1.297 388 W CA -0.548 56.849 57.345 0.086 0.000 1.662 388 W CB -0.463 29.045 29.460 0.080 0.000 1.106 388 W HN -0.172 nan 8.180 nan 0.000 0.663 389 S N 2.208 117.888 115.700 -0.034 0.000 2.533 389 S HA 0.231 4.702 4.470 0.003 0.000 0.282 389 S C -0.141 174.574 174.600 0.191 0.000 1.304 389 S CA 0.274 58.531 58.200 0.094 0.000 1.063 389 S CB 0.756 63.900 63.200 -0.094 0.000 0.881 389 S HN 0.203 nan 8.310 nan 0.000 0.493 390 S N 5.627 121.464 115.700 0.227 0.000 2.614 390 S HA 0.381 4.853 4.470 0.003 0.000 0.275 390 S C -1.355 173.375 174.600 0.216 0.000 1.161 390 S CA -0.616 57.714 58.200 0.216 0.000 0.969 390 S CB 0.652 63.983 63.200 0.219 0.000 1.059 390 S HN 0.854 nan 8.310 nan 0.000 0.482 391 W N 5.835 127.197 121.300 0.103 0.000 1.818 391 W HA 0.322 4.983 4.660 0.003 0.000 0.334 391 W C 0.236 176.830 176.519 0.125 0.000 0.753 391 W CA -0.744 56.650 57.345 0.083 0.000 1.826 391 W CB -0.118 29.359 29.460 0.029 0.000 2.001 391 W HN 0.752 nan 8.180 nan 0.000 0.324 392 E N 2.410 122.863 120.200 0.421 0.000 2.417 392 E HA -0.055 4.297 4.350 0.003 0.000 0.261 392 E C -0.813 176.065 176.600 0.463 0.000 1.000 392 E CA 0.845 57.471 56.400 0.376 0.000 0.919 392 E CB 0.710 30.596 29.700 0.310 0.000 0.955 392 E HN 0.404 nan 8.360 nan 0.000 0.455 393 Q N 3.639 123.648 119.800 0.348 0.000 2.304 393 Q HA 0.354 4.696 4.340 0.003 0.000 0.270 393 Q C -1.293 174.829 176.000 0.202 0.000 1.035 393 Q CA -0.805 55.159 55.803 0.268 0.000 0.781 393 Q CB 1.871 30.690 28.738 0.136 0.000 1.261 393 Q HN 0.480 nan 8.270 nan 0.000 0.444 394 Y N -1.426 118.903 120.300 0.049 0.000 2.512 394 Y HA 0.855 5.407 4.550 0.003 0.000 0.348 394 Y C -0.676 175.179 175.900 -0.075 0.000 0.990 394 Y CA -1.026 57.038 58.100 -0.059 0.000 1.033 394 Y CB 1.730 40.154 38.460 -0.061 0.000 1.259 394 Y HN 0.516 nan 8.280 nan 0.000 0.461 395 T N 0.833 115.340 114.554 -0.078 0.000 2.906 395 T HA 0.873 5.224 4.350 0.003 0.000 0.295 395 T C -1.003 173.685 174.700 -0.019 0.000 1.061 395 T CA -1.071 60.961 62.100 -0.113 0.000 1.000 395 T CB 2.340 71.108 68.868 -0.167 0.000 1.103 395 T HN 1.208 nan 8.240 nan 0.000 0.486 396 R N -0.129 120.392 120.500 0.035 0.000 2.604 396 R HA 0.635 4.976 4.340 0.003 0.000 0.261 396 R C -1.857 174.515 176.300 0.119 0.000 1.080 396 R CA -0.768 55.415 56.100 0.139 0.000 0.917 396 R CB 1.304 31.800 30.300 0.327 0.000 1.252 396 R HN 0.672 nan 8.270 nan 0.000 0.456 397 T N 1.939 116.597 114.554 0.172 0.000 2.876 397 T HA 0.555 4.906 4.350 0.003 0.000 0.289 397 T C -0.878 173.985 174.700 0.272 0.000 1.014 397 T CA -0.725 61.504 62.100 0.214 0.000 0.986 397 T CB 1.955 70.973 68.868 0.251 0.000 1.021 397 T HN 0.357 nan 8.240 nan 0.000 0.458 398 V N 3.874 123.961 119.914 0.288 0.000 2.604 398 V HA 0.860 4.982 4.120 0.003 0.000 0.305 398 V C -0.962 175.290 176.094 0.264 0.000 1.043 398 V CA -0.949 61.455 62.300 0.173 0.000 0.888 398 V CB 1.125 33.038 31.823 0.151 0.000 0.995 398 V HN 0.927 nan 8.190 nan 0.000 0.429 399 F N 1.829 121.875 119.950 0.160 0.000 2.654 399 F HA 0.987 5.515 4.527 0.003 0.000 0.308 399 F C -0.568 175.311 175.800 0.132 0.000 1.108 399 F CA -1.249 56.842 58.000 0.151 0.000 0.957 399 F CB 1.492 40.589 39.000 0.163 0.000 1.309 399 F HN 0.685 nan 8.300 nan 0.000 0.446 400 A N 2.211 125.273 122.820 0.405 0.000 2.449 400 A HA 0.806 5.128 4.320 0.003 0.000 0.302 400 A C -1.802 175.961 177.584 0.298 0.000 1.048 400 A CA -0.838 51.373 52.037 0.290 0.000 0.708 400 A CB 1.491 20.580 19.000 0.149 0.000 1.274 400 A HN 0.852 nan 8.150 nan 0.000 0.410 401 N N -0.196 118.663 118.700 0.264 0.000 2.272 401 N HA 0.728 5.469 4.740 0.003 0.000 0.305 401 N C -1.435 174.160 175.510 0.140 0.000 1.103 401 N CA -0.403 52.765 53.050 0.196 0.000 0.791 401 N CB 2.270 40.879 38.487 0.204 0.000 1.356 401 N HN 0.553 nan 8.380 nan 0.000 0.486 402 L N 1.212 122.494 121.223 0.099 0.000 2.470 402 L HA 0.482 4.824 4.340 0.003 0.000 0.268 402 L C -1.272 175.629 176.870 0.052 0.000 0.964 402 L CA -0.395 54.488 54.840 0.072 0.000 0.839 402 L CB 1.383 43.470 42.059 0.046 0.000 1.276 402 L HN 0.690 nan 8.230 nan 0.000 0.403 403 E N 2.601 122.835 120.200 0.056 0.000 2.266 403 E HA 0.502 4.853 4.350 0.003 0.000 0.268 403 E C -1.592 175.042 176.600 0.056 0.000 0.879 403 E CA -0.896 55.527 56.400 0.038 0.000 0.762 403 E CB 2.218 31.936 29.700 0.031 0.000 1.199 403 E HN 0.650 nan 8.360 nan 0.000 0.422 404 H N 1.602 120.598 119.070 -0.123 0.000 2.589 404 H HA 0.410 4.968 4.556 0.003 0.000 0.351 404 H C -1.490 173.670 175.328 -0.280 0.000 1.074 404 H CA -0.741 55.149 56.048 -0.263 0.000 1.203 404 H CB 1.429 30.911 29.762 -0.467 0.000 1.558 404 H HN 0.495 nan 8.280 nan 0.000 0.522 405 N N 3.825 122.149 118.700 -0.626 0.000 2.434 405 N HA 0.223 4.964 4.740 0.003 0.000 0.272 405 N C -1.088 173.997 175.510 -0.708 0.000 1.040 405 N CA -0.208 52.590 53.050 -0.420 0.000 0.956 405 N CB 0.563 38.925 38.487 -0.208 0.000 1.108 405 N HN 0.293 nan 8.380 nan 0.000 0.481 406 F N 0.606 120.472 119.950 -0.140 0.000 2.379 406 F HA 0.407 4.936 4.527 0.003 0.000 0.332 406 F C 1.159 176.962 175.800 0.005 0.000 1.096 406 F CA -1.071 56.906 58.000 -0.038 0.000 1.105 406 F CB 0.946 40.008 39.000 0.104 0.000 1.189 406 F HN 0.463 nan 8.300 nan 0.000 0.515 407 A N 2.375 125.318 122.820 0.204 0.000 3.004 407 A HA 0.136 4.458 4.320 0.003 0.000 0.252 407 A C 0.739 178.417 177.584 0.157 0.000 1.802 407 A CA 0.670 52.789 52.037 0.137 0.000 1.424 407 A CB -1.178 17.886 19.000 0.107 0.000 1.005 407 A HN 0.870 nan 8.150 nan 0.000 0.631 408 N N -1.282 117.537 118.700 0.198 0.000 1.874 408 N HA 0.101 4.843 4.740 0.003 0.000 0.244 408 N C 0.793 176.487 175.510 0.307 0.000 1.422 408 N CA 1.323 54.509 53.050 0.226 0.000 0.727 408 N CB 0.016 38.625 38.487 0.204 0.000 1.128 408 N HN 0.805 nan 8.380 nan 0.000 0.566 409 G N -0.383 108.580 108.800 0.273 0.000 2.176 409 G HA2 -0.222 3.739 3.960 0.003 0.000 0.232 409 G HA3 -0.222 3.739 3.960 0.003 0.000 0.232 409 G C -0.386 174.628 174.900 0.189 0.000 0.986 409 G CA 0.072 45.289 45.100 0.195 0.000 0.643 409 G HN 0.155 nan 8.290 nan 0.000 0.522 410 W N -0.451 120.936 121.300 0.145 0.000 2.509 410 W HA 0.703 5.365 4.660 0.003 0.000 0.351 410 W C 0.258 176.950 176.519 0.289 0.000 1.107 410 W CA -0.243 57.209 57.345 0.178 0.000 1.264 410 W CB 1.713 31.230 29.460 0.094 0.000 1.312 410 W HN 0.531 nan 8.180 nan 0.000 0.608 411 V N 1.960 122.145 119.914 0.453 0.000 2.735 411 V HA 0.967 5.089 4.120 0.003 0.000 0.310 411 V C -0.437 175.881 176.094 0.374 0.000 1.061 411 V CA -0.706 61.804 62.300 0.350 0.000 0.913 411 V CB 1.428 33.340 31.823 0.148 0.000 1.005 411 V HN 0.633 nan 8.190 nan 0.000 0.428 412 G N 3.638 112.642 108.800 0.341 0.000 2.416 412 G HA2 0.663 4.625 3.960 0.003 0.000 0.329 412 G HA3 0.663 4.625 3.960 0.003 0.000 0.329 412 G C -1.306 173.558 174.900 -0.061 0.000 1.173 412 G CA -0.805 44.409 45.100 0.190 0.000 0.929 412 G HN 0.933 nan 8.290 nan 0.000 0.475 413 K N 1.072 121.283 120.400 -0.314 0.000 2.482 413 K HA 0.592 4.914 4.320 0.003 0.000 0.251 413 K C -1.325 175.176 176.600 -0.165 0.000 0.936 413 K CA -0.582 55.522 56.287 -0.304 0.000 0.791 413 K CB 2.675 34.849 32.500 -0.544 0.000 1.213 413 K HN 0.303 nan 8.250 nan 0.000 0.428 414 V N 3.748 123.650 119.914 -0.020 0.000 2.495 414 V HA 0.392 4.514 4.120 0.003 0.000 0.298 414 V C -0.809 175.344 176.094 0.099 0.000 1.031 414 V CA -0.734 61.596 62.300 0.051 0.000 0.871 414 V CB 1.700 33.555 31.823 0.054 0.000 0.988 414 V HN 0.755 nan 8.190 nan 0.000 0.432 415 Q N 4.131 124.013 119.800 0.137 0.000 2.292 415 Q HA 0.629 4.970 4.340 0.003 0.000 0.270 415 Q C -1.619 174.486 176.000 0.175 0.000 1.024 415 Q CA -0.555 55.347 55.803 0.165 0.000 0.768 415 Q CB 2.672 31.515 28.738 0.175 0.000 1.250 415 Q HN 0.603 nan 8.270 nan 0.000 0.447 416 L N 2.410 123.750 121.223 0.195 0.000 2.313 416 L HA 0.505 4.847 4.340 0.003 0.000 0.283 416 L C -0.940 176.083 176.870 0.256 0.000 1.013 416 L CA -0.374 54.587 54.840 0.202 0.000 0.816 416 L CB 1.635 43.796 42.059 0.170 0.000 1.236 416 L HN 0.483 nan 8.230 nan 0.000 0.419 417 D N 0.615 121.163 120.400 0.247 0.000 2.757 417 D HA 0.251 4.893 4.640 0.003 0.000 0.249 417 D C -1.163 175.310 176.300 0.288 0.000 1.168 417 D CA -0.278 53.888 54.000 0.277 0.000 0.870 417 D CB 1.430 42.362 40.800 0.219 0.000 1.411 417 D HN 0.349 nan 8.370 nan 0.000 0.525 418 H N 2.882 122.063 119.070 0.184 0.000 2.638 418 H HA 0.406 4.963 4.556 0.003 0.000 0.317 418 H C -1.083 174.332 175.328 0.145 0.000 1.006 418 H CA -0.591 55.546 56.048 0.149 0.000 1.222 418 H CB 1.042 30.879 29.762 0.125 0.000 1.419 418 H HN 0.265 nan 8.280 nan 0.000 0.489 419 K N 5.909 126.224 120.400 -0.141 0.000 2.316 419 K HA 0.497 4.819 4.320 0.003 0.000 0.251 419 K C -1.385 175.108 176.600 -0.179 0.000 0.934 419 K CA -0.698 55.527 56.287 -0.104 0.000 0.802 419 K CB 1.545 34.030 32.500 -0.025 0.000 1.171 419 K HN 0.517 nan 8.250 nan 0.000 0.426 420 I N 3.071 123.568 120.570 -0.123 0.000 2.498 420 I HA 0.289 4.460 4.170 0.003 0.000 0.290 420 I C -1.209 174.827 176.117 -0.134 0.000 1.032 420 I CA -1.025 60.213 61.300 -0.102 0.000 1.073 420 I CB 2.188 40.181 38.000 -0.012 0.000 1.251 420 I HN 0.661 nan 8.210 nan 0.000 0.426 421 N N 3.630 122.226 118.700 -0.173 0.000 2.504 421 N HA 0.637 5.379 4.740 0.003 0.000 0.280 421 N C -0.626 174.686 175.510 -0.330 0.000 1.052 421 N CA -0.327 52.580 53.050 -0.239 0.000 0.887 421 N CB 2.174 40.560 38.487 -0.168 0.000 1.323 421 N HN 0.740 nan 8.380 nan 0.000 0.509 422 G N 0.760 109.137 108.800 -0.704 0.000 2.569 422 G HA2 0.687 4.649 3.960 0.003 0.000 0.300 422 G HA3 0.687 4.649 3.960 0.003 0.000 0.300 422 G C -1.736 172.883 174.900 -0.470 0.000 1.269 422 G CA -0.564 43.966 45.100 -0.950 0.000 0.959 422 G HN 0.450 nan 8.290 nan 0.000 0.478 423 Y N -1.159 119.105 120.300 -0.060 0.000 2.581 423 Y HA 0.768 5.320 4.550 0.003 0.000 0.337 423 Y C -1.227 174.856 175.900 0.306 0.000 1.108 423 Y CA -1.485 56.739 58.100 0.208 0.000 1.033 423 Y CB 1.955 40.564 38.460 0.249 0.000 1.318 423 Y HN 0.702 nan 8.280 nan 0.000 0.459 424 H N 2.121 121.376 119.070 0.309 0.000 3.181 424 H HA 0.725 5.283 4.556 0.003 0.000 0.331 424 H C -1.949 173.401 175.328 0.036 0.000 0.988 424 H CA -0.331 55.791 56.048 0.124 0.000 1.449 424 H CB 1.612 31.438 29.762 0.107 0.000 1.749 424 H HN 1.163 nan 8.280 nan 0.000 0.501 425 A N 6.839 129.489 122.820 -0.284 0.000 3.127 425 A HA 0.343 4.664 4.320 0.003 0.000 0.319 425 A C -3.044 174.245 177.584 -0.492 0.000 1.104 425 A CA -1.360 50.445 52.037 -0.387 0.000 0.802 425 A CB 0.648 19.186 19.000 -0.770 0.000 1.193 425 A HN 0.361 nan 8.150 nan 0.000 0.479 426 P HA 0.454 nan 4.420 nan 0.000 0.283 426 P C -0.585 176.803 177.300 0.146 0.000 1.412 426 P CA 0.094 62.994 63.100 -0.333 0.000 0.912 426 P CB 0.626 32.242 31.700 -0.141 0.000 1.132 427 L N 2.685 123.924 121.223 0.027 0.000 2.344 427 L HA 0.906 5.248 4.340 0.003 0.000 0.272 427 L C 0.871 177.993 176.870 0.419 0.000 1.035 427 L CA -0.485 54.405 54.840 0.083 0.000 0.807 427 L CB 1.890 43.693 42.059 -0.427 0.000 1.237 427 L HN 0.383 nan 8.230 nan 0.000 0.442 428 G N 1.073 110.038 108.800 0.276 0.000 2.728 428 G HA2 0.709 4.671 3.960 0.003 0.000 0.294 428 G HA3 0.709 4.671 3.960 0.003 0.000 0.294 428 G C -1.832 173.167 174.900 0.164 0.000 1.398 428 G CA -0.120 45.126 45.100 0.243 0.000 1.183 428 G HN 0.824 nan 8.290 nan 0.000 0.578 429 A N 2.050 125.019 122.820 0.249 0.000 2.589 429 A HA 0.710 5.032 4.320 0.003 0.000 0.296 429 A C -0.559 177.062 177.584 0.062 0.000 1.062 429 A CA -0.732 51.418 52.037 0.187 0.000 0.686 429 A CB 0.918 20.089 19.000 0.285 0.000 1.282 429 A HN 0.866 nan 8.150 nan 0.000 0.404 430 I N 2.971 123.483 120.570 -0.097 0.000 2.578 430 I HA 0.225 4.396 4.170 0.003 0.000 0.286 430 I C 0.517 176.680 176.117 0.076 0.000 1.126 430 I CA 0.830 62.050 61.300 -0.134 0.000 1.380 430 I CB -0.111 37.717 38.000 -0.287 0.000 1.408 430 I HN 0.767 nan 8.210 nan 0.000 0.532 431 M N 5.716 125.391 119.600 0.125 0.000 2.593 431 M HA 0.885 5.366 4.480 0.003 0.000 0.290 431 M C -0.244 176.224 176.300 0.280 0.000 1.244 431 M CA -0.296 55.085 55.300 0.135 0.000 0.857 431 M CB 2.627 35.179 32.600 -0.080 0.000 1.738 431 M HN 0.637 nan 8.290 nan 0.000 0.461 432 G N 1.320 110.166 108.800 0.077 0.000 2.466 432 G HA2 -0.069 3.892 3.960 0.003 0.000 0.316 432 G HA3 -0.069 3.892 3.960 0.003 0.000 0.316 432 G C -1.802 172.871 174.900 -0.378 0.000 1.270 432 G CA -0.588 44.422 45.100 -0.151 0.000 0.982 432 G HN 0.858 nan 8.290 nan 0.000 0.506 433 D N 0.934 120.889 120.400 -0.741 0.000 2.402 433 D HA 0.455 5.097 4.640 0.003 0.000 0.235 433 D C -0.461 175.286 176.300 -0.922 0.000 1.226 433 D CA 0.834 54.457 54.000 -0.628 0.000 0.918 433 D CB -0.042 40.453 40.800 -0.509 0.000 1.043 433 D HN 0.401 nan 8.370 nan 0.000 0.506 434 W N 2.297 123.517 121.300 -0.133 0.000 3.107 434 W HA 0.281 4.942 4.660 0.003 0.000 0.331 434 W C -2.149 173.993 176.519 -0.629 0.000 1.204 434 W CA -1.986 55.205 57.345 -0.256 0.000 1.184 434 W CB 1.392 30.772 29.460 -0.134 0.000 1.421 434 W HN 0.064 nan 8.180 nan 0.000 0.544 435 P HA 0.281 nan 4.420 nan 0.000 0.274 435 P C -0.456 176.898 177.300 0.090 0.000 1.256 435 P CA -0.079 62.909 63.100 -0.188 0.000 0.795 435 P CB 0.646 32.147 31.700 -0.331 0.000 1.038 436 A N 1.631 124.597 122.820 0.244 0.000 2.272 436 A HA 0.426 4.747 4.320 0.003 0.000 0.275 436 A C -1.361 176.262 177.584 0.064 0.000 1.096 436 A CA -1.362 50.782 52.037 0.178 0.000 0.822 436 A CB -0.924 18.234 19.000 0.264 0.000 1.088 436 A HN 0.394 nan 8.150 nan 0.000 0.495 437 P HA -0.121 nan 4.420 nan 0.000 0.222 437 P C 0.153 177.471 177.300 0.029 0.000 1.147 437 P CA 1.395 64.507 63.100 0.019 0.000 0.790 437 P CB -0.105 31.602 31.700 0.011 0.000 0.780 438 D N -1.651 118.773 120.400 0.041 0.000 2.336 438 D HA -0.013 4.629 4.640 0.003 0.000 0.228 438 D C 0.554 176.888 176.300 0.056 0.000 1.120 438 D CA -0.598 53.427 54.000 0.042 0.000 0.839 438 D CB -1.229 39.593 40.800 0.037 0.000 0.932 438 D HN -0.005 nan 8.370 nan 0.000 0.509 439 N N -0.202 118.537 118.700 0.065 0.000 2.878 439 N HA -0.222 4.520 4.740 0.003 0.000 0.247 439 N C -0.803 174.782 175.510 0.126 0.000 1.021 439 N CA 1.043 54.155 53.050 0.104 0.000 0.873 439 N CB -1.544 37.017 38.487 0.123 0.000 1.128 439 N HN 0.416 nan 8.380 nan 0.000 0.571 440 S N -1.142 114.600 115.700 0.069 0.000 2.632 440 S HA 0.884 5.355 4.470 0.003 0.000 0.271 440 S C 0.245 174.791 174.600 -0.089 0.000 1.260 440 S CA -0.023 58.178 58.200 0.002 0.000 1.010 440 S CB 2.350 65.525 63.200 -0.041 0.000 0.965 440 S HN 0.834 nan 8.310 nan 0.000 0.534 441 A N 1.023 123.662 122.820 -0.302 0.000 2.599 441 A HA 0.767 5.089 4.320 0.003 0.000 0.290 441 A C -1.375 175.628 177.584 -0.968 0.000 1.101 441 A CA -1.093 50.476 52.037 -0.779 0.000 0.674 441 A CB 1.240 20.072 19.000 -0.280 0.000 1.277 441 A HN 0.785 nan 8.150 nan 0.000 0.419 442 K N 0.762 120.277 120.400 -1.475 0.000 2.316 442 K HA 0.612 4.934 4.320 0.003 0.000 0.251 442 K C -1.181 175.187 176.600 -0.386 0.000 0.934 442 K CA -0.699 55.126 56.287 -0.771 0.000 0.802 442 K CB 1.914 34.053 32.500 -0.603 0.000 1.171 442 K HN 0.491 nan 8.250 nan 0.000 0.426 443 I N 2.860 123.326 120.570 -0.174 0.000 2.353 443 I HA 0.210 4.381 4.170 0.003 0.000 0.293 443 I C 0.010 176.200 176.117 0.123 0.000 0.992 443 I CA -0.785 60.512 61.300 -0.006 0.000 1.268 443 I CB 1.509 39.581 38.000 0.120 0.000 1.387 443 I HN 0.276 nan 8.210 nan 0.000 0.478 444 V N 6.017 126.021 119.914 0.149 0.000 2.383 444 V HA 0.615 4.736 4.120 0.003 0.000 0.275 444 V C 0.399 176.715 176.094 0.371 0.000 1.036 444 V CA -0.449 61.969 62.300 0.197 0.000 0.889 444 V CB 1.383 33.233 31.823 0.046 0.000 0.985 444 V HN 0.886 nan 8.190 nan 0.000 0.459 445 A N 5.877 128.960 122.820 0.438 0.000 2.343 445 A HA 0.901 5.223 4.320 0.003 0.000 0.316 445 A C -0.690 177.276 177.584 0.636 0.000 1.104 445 A CA -0.585 51.798 52.037 0.576 0.000 0.768 445 A CB 1.418 20.693 19.000 0.458 0.000 1.213 445 A HN 0.764 nan 8.150 nan 0.000 0.456 446 Q N 0.984 121.176 119.800 0.653 0.000 2.426 446 Q HA 0.394 4.736 4.340 0.003 0.000 0.278 446 Q C -1.462 174.310 176.000 -0.379 0.000 1.007 446 Q CA -0.775 55.204 55.803 0.294 0.000 0.850 446 Q CB 2.920 31.785 28.738 0.213 0.000 1.427 446 Q HN 0.706 nan 8.270 nan 0.000 0.391 447 K N 1.763 121.686 120.400 -0.796 0.000 2.292 447 K HA 0.539 4.861 4.320 0.003 0.000 0.257 447 K C -1.780 174.345 176.600 -0.792 0.000 0.940 447 K CA -0.461 55.169 56.287 -1.094 0.000 0.811 447 K CB 1.065 32.491 32.500 -1.790 0.000 1.120 447 K HN 0.557 nan 8.250 nan 0.000 0.428 448 Y N 1.439 121.545 120.300 -0.324 0.000 2.326 448 Y HA 0.233 4.784 4.550 0.003 0.000 0.329 448 Y C -0.066 175.898 175.900 0.107 0.000 0.973 448 Y CA -0.717 57.371 58.100 -0.021 0.000 1.162 448 Y CB 2.185 40.602 38.460 -0.071 0.000 1.147 448 Y HN 0.550 nan 8.280 nan 0.000 0.456 449 T N 0.262 114.968 114.554 0.253 0.000 2.881 449 T HA 0.945 5.296 4.350 0.003 0.000 0.290 449 T C -0.205 174.385 174.700 -0.183 0.000 1.000 449 T CA -0.489 61.594 62.100 -0.029 0.000 0.978 449 T CB 1.670 70.472 68.868 -0.110 0.000 0.997 449 T HN 0.977 nan 8.240 nan 0.000 0.443 450 G N 1.225 109.514 108.800 -0.851 0.000 2.488 450 G HA2 0.605 4.567 3.960 0.003 0.000 0.301 450 G HA3 0.605 4.567 3.960 0.003 0.000 0.301 450 G C -2.077 172.472 174.900 -0.585 0.000 1.339 450 G CA -0.829 43.952 45.100 -0.532 0.000 0.803 450 G HN 0.906 nan 8.290 nan 0.000 0.482 451 E N -1.238 118.892 120.200 -0.117 0.000 2.363 451 E HA 0.591 4.943 4.350 0.003 0.000 0.281 451 E C -1.558 175.111 176.600 0.115 0.000 0.953 451 E CA -0.590 55.778 56.400 -0.052 0.000 0.778 451 E CB 2.202 31.897 29.700 -0.008 0.000 1.220 451 E HN 0.406 nan 8.360 nan 0.000 0.431 452 T N 3.510 118.088 114.554 0.039 0.000 2.815 452 T HA 0.397 4.749 4.350 0.003 0.000 0.289 452 T C -0.864 173.848 174.700 0.020 0.000 1.000 452 T CA -0.763 61.384 62.100 0.078 0.000 0.958 452 T CB 0.918 69.782 68.868 -0.006 0.000 0.944 452 T HN 0.231 nan 8.240 nan 0.000 0.442 453 K N 2.075 122.506 120.400 0.052 0.000 2.159 453 K HA 0.708 5.030 4.320 0.003 0.000 0.266 453 K C -0.579 176.057 176.600 0.060 0.000 0.975 453 K CA -0.773 55.515 56.287 0.002 0.000 0.865 453 K CB 1.471 33.994 32.500 0.038 0.000 1.087 453 K HN 0.432 nan 8.250 nan 0.000 0.446 454 S N 2.051 117.753 115.700 0.004 0.000 2.672 454 S HA 0.285 4.757 4.470 0.003 0.000 0.291 454 S C -1.086 173.588 174.600 0.122 0.000 1.145 454 S CA -0.994 57.261 58.200 0.091 0.000 1.013 454 S CB 0.994 64.239 63.200 0.074 0.000 1.017 454 S HN 0.563 nan 8.310 nan 0.000 0.487 455 N N 1.140 119.974 118.700 0.223 0.000 2.408 455 N HA 0.580 5.321 4.740 0.003 0.000 0.280 455 N C -1.090 174.583 175.510 0.271 0.000 1.002 455 N CA -0.378 52.832 53.050 0.265 0.000 0.907 455 N CB 1.449 40.107 38.487 0.284 0.000 1.161 455 N HN 0.356 nan 8.380 nan 0.000 0.488 456 S N 1.713 117.550 115.700 0.229 0.000 2.532 456 S HA 0.472 4.944 4.470 0.003 0.000 0.299 456 S C -1.369 173.351 174.600 0.199 0.000 1.105 456 S CA -0.588 57.732 58.200 0.200 0.000 1.018 456 S CB 1.113 64.408 63.200 0.159 0.000 1.021 456 S HN 0.359 nan 8.310 nan 0.000 0.483 457 L N 3.234 124.575 121.223 0.196 0.000 2.322 457 L HA 0.720 5.062 4.340 0.003 0.000 0.281 457 L C -1.187 175.787 176.870 0.174 0.000 1.014 457 L CA -0.017 54.932 54.840 0.182 0.000 0.815 457 L CB 1.430 43.600 42.059 0.186 0.000 1.247 457 L HN 0.579 nan 8.230 nan 0.000 0.421 458 D N 5.139 125.648 120.400 0.182 0.000 2.763 458 D HA 0.369 5.011 4.640 0.003 0.000 0.235 458 D C -1.256 175.179 176.300 0.226 0.000 1.334 458 D CA -0.182 53.951 54.000 0.220 0.000 0.950 458 D CB 1.659 42.603 40.800 0.239 0.000 1.433 458 D HN 0.627 nan 8.370 nan 0.000 0.580 459 I N 1.410 122.108 120.570 0.214 0.000 2.740 459 I HA 0.846 5.018 4.170 0.003 0.000 0.303 459 I C -1.758 174.510 176.117 0.252 0.000 1.044 459 I CA -0.742 60.653 61.300 0.159 0.000 1.064 459 I CB 2.169 40.221 38.000 0.087 0.000 1.249 459 I HN 0.295 nan 8.210 nan 0.000 0.433 460 Y N 2.943 123.299 120.300 0.094 0.000 2.565 460 Y HA 0.730 5.282 4.550 0.003 0.000 0.330 460 Y C -2.263 173.715 175.900 0.129 0.000 1.150 460 Y CA -1.352 56.784 58.100 0.060 0.000 1.055 460 Y CB 0.796 39.312 38.460 0.094 0.000 1.337 460 Y HN 0.621 nan 8.280 nan 0.000 0.457 461 L N 2.864 124.254 121.223 0.279 0.000 2.334 461 L HA 0.887 5.229 4.340 0.003 0.000 0.273 461 L C -0.250 176.885 176.870 0.440 0.000 1.013 461 L CA -0.832 54.226 54.840 0.364 0.000 0.816 461 L CB 2.363 44.630 42.059 0.347 0.000 1.278 461 L HN 0.945 nan 8.230 nan 0.000 0.431 462 T N 0.741 115.504 114.554 0.347 0.000 2.982 462 T HA 0.799 5.150 4.350 0.003 0.000 0.321 462 T C -0.738 173.565 174.700 -0.661 0.000 1.229 462 T CA 0.084 62.130 62.100 -0.090 0.000 1.044 462 T CB 1.757 70.671 68.868 0.078 0.000 1.184 462 T HN 1.011 nan 8.240 nan 0.000 0.477 463 G N 3.383 111.402 108.800 -1.302 0.000 2.315 463 G HA2 0.517 4.479 3.960 0.003 0.000 0.294 463 G HA3 0.517 4.479 3.960 0.003 0.000 0.294 463 G C -3.466 170.784 174.900 -1.083 0.000 1.300 463 G CA -0.704 43.479 45.100 -1.530 0.000 0.843 463 G HN 0.687 nan 8.290 nan 0.000 0.527 464 P HA 0.648 nan 4.420 nan 0.000 0.274 464 P C -1.060 176.460 177.300 0.367 0.000 1.246 464 P CA -0.113 62.951 63.100 -0.059 0.000 0.795 464 P CB 0.777 32.458 31.700 -0.031 0.000 1.006 465 F N -2.312 117.687 119.950 0.081 0.000 2.708 465 F HA 0.429 4.958 4.527 0.003 0.000 0.309 465 F C -1.584 174.307 175.800 0.151 0.000 1.120 465 F CA -1.252 56.845 58.000 0.161 0.000 0.978 465 F CB 0.760 39.881 39.000 0.201 0.000 1.283 465 F HN 0.359 nan 8.300 nan 0.000 0.439 466 Q N 2.232 122.107 119.800 0.124 0.000 2.230 466 Q HA 0.577 4.918 4.340 0.003 0.000 0.253 466 Q C -1.382 174.802 176.000 0.306 0.000 0.919 466 Q CA -0.574 55.254 55.803 0.041 0.000 0.908 466 Q CB 2.403 31.171 28.738 0.049 0.000 1.245 466 Q HN 0.774 nan 8.270 nan 0.000 0.437 467 F N 2.432 122.492 119.950 0.183 0.000 2.495 467 F HA 0.398 4.926 4.527 0.003 0.000 0.272 467 F C -0.096 175.814 175.800 0.183 0.000 0.919 467 F CA -0.216 57.940 58.000 0.260 0.000 1.178 467 F CB 0.798 39.972 39.000 0.290 0.000 1.030 467 F HN 0.548 nan 8.300 nan 0.000 0.777 468 L N 0.699 121.980 121.223 0.096 0.000 2.892 468 L HA 0.435 4.777 4.340 0.003 0.000 0.251 468 L C 0.772 177.641 176.870 -0.002 0.000 1.339 468 L CA 0.123 54.918 54.840 -0.074 0.000 0.900 468 L CB 0.622 42.569 42.059 -0.186 0.000 1.246 468 L HN 0.407 nan 8.230 nan 0.000 0.524 469 G N 0.909 109.726 108.800 0.028 0.000 2.249 469 G HA2 -0.278 3.684 3.960 0.003 0.000 0.273 469 G HA3 -0.278 3.684 3.960 0.003 0.000 0.273 469 G C 0.155 175.036 174.900 -0.032 0.000 1.036 469 G CA 0.087 45.190 45.100 0.005 0.000 0.824 469 G HN 0.475 nan 8.290 nan 0.000 0.504 470 R N -0.920 119.533 120.500 -0.078 0.000 2.584 470 R HA 0.482 4.823 4.340 0.003 0.000 0.276 470 R C -1.047 174.893 176.300 -0.601 0.000 1.046 470 R CA -1.097 54.866 56.100 -0.228 0.000 0.906 470 R CB 1.504 31.716 30.300 -0.145 0.000 1.215 470 R HN 0.153 nan 8.270 nan 0.000 0.449 471 E N 1.608 121.508 120.200 -0.499 0.000 2.289 471 E HA 0.202 4.553 4.350 0.003 0.000 0.278 471 E C -0.824 175.319 176.600 -0.761 0.000 1.032 471 E CA 0.195 56.267 56.400 -0.547 0.000 0.854 471 E CB 0.607 30.160 29.700 -0.244 0.000 1.046 471 E HN 0.414 nan 8.360 nan 0.000 0.409 472 H N 0.816 119.658 119.070 -0.380 0.000 3.024 472 H HA 0.569 5.127 4.556 0.003 0.000 0.305 472 H C -0.499 174.642 175.328 -0.311 0.000 1.506 472 H CA -1.064 54.732 56.048 -0.420 0.000 1.324 472 H CB 1.086 30.425 29.762 -0.705 0.000 1.925 472 H HN 0.470 nan 8.280 nan 0.000 0.661 473 E N 0.429 120.579 120.200 -0.084 0.000 2.393 473 E HA 0.574 4.925 4.350 0.003 0.000 0.273 473 E C -1.654 174.957 176.600 0.019 0.000 0.918 473 E CA -1.118 55.260 56.400 -0.036 0.000 0.773 473 E CB 2.628 32.252 29.700 -0.128 0.000 1.275 473 E HN 0.193 nan 8.360 nan 0.000 0.451 474 L N 1.003 122.201 121.223 -0.041 0.000 2.371 474 L HA 0.588 4.930 4.340 0.003 0.000 0.262 474 L C -1.645 175.184 176.870 -0.068 0.000 1.006 474 L CA -0.921 53.895 54.840 -0.040 0.000 0.818 474 L CB 2.410 44.447 42.059 -0.037 0.000 1.354 474 L HN 0.601 nan 8.230 nan 0.000 0.415 475 V N 3.479 123.401 119.914 0.013 0.000 2.577 475 V HA 0.688 4.810 4.120 0.003 0.000 0.303 475 V C -0.616 175.506 176.094 0.047 0.000 1.042 475 V CA -0.811 61.530 62.300 0.069 0.000 0.872 475 V CB 1.696 33.571 31.823 0.087 0.000 0.998 475 V HN 0.631 nan 8.190 nan 0.000 0.423 476 V N 1.639 121.582 119.914 0.048 0.000 2.555 476 V HA 1.118 5.240 4.120 0.003 0.000 0.302 476 V C 0.049 176.008 176.094 -0.225 0.000 1.038 476 V CA 0.129 62.371 62.300 -0.096 0.000 0.887 476 V CB 1.408 33.207 31.823 -0.039 0.000 0.991 476 V HN 1.228 nan 8.190 nan 0.000 0.434 477 G N 1.561 109.967 108.800 -0.656 0.000 2.677 477 G HA2 0.650 4.611 3.960 0.003 0.000 0.291 477 G HA3 0.650 4.611 3.960 0.003 0.000 0.291 477 G C -1.157 173.356 174.900 -0.645 0.000 1.435 477 G CA -0.192 44.476 45.100 -0.721 0.000 0.826 477 G HN 1.097 nan 8.290 nan 0.000 0.491 478 T N -0.716 113.758 114.554 -0.134 0.000 2.956 478 T HA 0.722 5.074 4.350 0.003 0.000 0.312 478 T C -0.564 174.242 174.700 0.178 0.000 1.151 478 T CA 0.057 62.191 62.100 0.055 0.000 1.024 478 T CB 1.383 70.270 68.868 0.032 0.000 1.140 478 T HN 1.584 nan 8.240 nan 0.000 0.473 479 S N 2.336 118.154 115.700 0.198 0.000 2.569 479 S HA 0.947 5.419 4.470 0.003 0.000 0.280 479 S C -0.936 173.726 174.600 0.104 0.000 1.111 479 S CA -0.665 57.638 58.200 0.172 0.000 0.887 479 S CB 1.874 65.186 63.200 0.186 0.000 1.095 479 S HN 1.176 nan 8.310 nan 0.000 0.476 480 A N 0.928 123.801 122.820 0.087 0.000 2.475 480 A HA 0.908 5.230 4.320 0.003 0.000 0.301 480 A C -0.569 176.992 177.584 -0.037 0.000 1.059 480 A CA -0.755 51.280 52.037 -0.003 0.000 0.710 480 A CB 1.852 20.921 19.000 0.115 0.000 1.288 480 A HN 1.359 nan 8.150 nan 0.000 0.408 481 S N 0.644 116.166 115.700 -0.296 0.000 2.689 481 S HA 0.659 5.131 4.470 0.003 0.000 0.274 481 S C -1.890 172.456 174.600 -0.424 0.000 1.176 481 S CA -0.326 57.766 58.200 -0.180 0.000 1.014 481 S CB 0.074 63.228 63.200 -0.077 0.000 1.071 481 S HN 0.523 nan 8.310 nan 0.000 0.478 482 F N 3.338 123.323 119.950 0.058 0.000 2.449 482 F HA 0.637 5.166 4.527 0.003 0.000 0.342 482 F C 0.615 176.459 175.800 0.073 0.000 1.127 482 F CA -0.391 57.639 58.000 0.051 0.000 0.975 482 F CB 2.145 41.180 39.000 0.059 0.000 1.146 482 F HN 0.512 nan 8.300 nan 0.000 0.444 483 S N 1.475 117.297 115.700 0.204 0.000 2.546 483 S HA 0.528 5.000 4.470 0.003 0.000 0.274 483 S C -1.584 173.166 174.600 0.250 0.000 1.121 483 S CA -0.796 57.527 58.200 0.205 0.000 0.887 483 S CB 1.824 65.110 63.200 0.143 0.000 1.094 483 S HN 0.815 nan 8.310 nan 0.000 0.474 484 H N 0.863 120.028 119.070 0.158 0.000 2.970 484 H HA 0.415 4.973 4.556 0.003 0.000 0.315 484 H C -1.878 173.587 175.328 0.228 0.000 0.992 484 H CA -0.604 55.541 56.048 0.163 0.000 1.363 484 H CB 0.630 30.468 29.762 0.127 0.000 1.532 484 H HN 0.755 nan 8.280 nan 0.000 0.514 485 W N 6.844 128.282 121.300 0.232 0.000 2.349 485 W HA 0.356 5.018 4.660 0.003 0.000 0.309 485 W C -1.309 175.255 176.519 0.075 0.000 1.083 485 W CA -0.764 56.638 57.345 0.096 0.000 1.224 485 W CB 0.676 30.181 29.460 0.075 0.000 1.256 485 W HN 0.588 nan 8.180 nan 0.000 0.461 486 E N 3.446 123.713 120.200 0.113 0.000 2.238 486 E HA 0.726 5.078 4.350 0.003 0.000 0.267 486 E C -0.444 176.123 176.600 -0.056 0.000 0.887 486 E CA -0.958 55.386 56.400 -0.093 0.000 0.769 486 E CB 2.184 31.814 29.700 -0.116 0.000 1.187 486 E HN 0.612 nan 8.360 nan 0.000 0.416 487 G N 1.897 110.621 108.800 -0.127 0.000 2.732 487 G HA2 0.411 4.372 3.960 0.003 0.000 0.296 487 G HA3 0.411 4.372 3.960 0.003 0.000 0.296 487 G C -1.352 173.491 174.900 -0.095 0.000 1.448 487 G CA -0.729 44.346 45.100 -0.042 0.000 0.911 487 G HN 0.241 nan 8.290 nan 0.000 0.528 488 K N 0.679 121.020 120.400 -0.098 0.000 2.259 488 K HA 0.755 5.076 4.320 0.003 0.000 0.252 488 K C -0.772 175.699 176.600 -0.215 0.000 0.936 488 K CA -0.774 55.310 56.287 -0.339 0.000 0.810 488 K CB 2.321 34.574 32.500 -0.411 0.000 1.143 488 K HN 0.383 nan 8.250 nan 0.000 0.427 489 S N 1.442 116.876 115.700 -0.443 0.000 2.526 489 S HA 0.502 4.974 4.470 0.003 0.000 0.293 489 S C -1.405 172.740 174.600 -0.759 0.000 1.092 489 S CA -0.765 57.246 58.200 -0.314 0.000 0.980 489 S CB 0.567 63.824 63.200 0.095 0.000 1.048 489 S HN 0.369 nan 8.310 nan 0.000 0.483 490 Y N 1.340 121.335 120.300 -0.507 0.000 2.393 490 Y HA 0.561 5.113 4.550 0.003 0.000 0.341 490 Y C 0.152 175.984 175.900 -0.114 0.000 0.988 490 Y CA -0.969 56.885 58.100 -0.410 0.000 1.078 490 Y CB 1.367 39.655 38.460 -0.286 0.000 1.203 490 Y HN 0.982 nan 8.280 nan 0.000 0.453 491 W N 0.357 121.734 121.300 0.129 0.000 0.822 491 W HA 0.341 5.003 4.660 0.003 0.000 0.154 491 W C -1.527 175.064 176.519 0.121 0.000 0.659 491 W CA -0.671 56.760 57.345 0.144 0.000 0.606 491 W CB -0.477 29.044 29.460 0.101 0.000 0.758 491 W HN 0.161 nan 8.180 nan 0.000 0.389 492 N N 2.838 121.644 118.700 0.175 0.000 2.527 492 N HA 0.358 5.100 4.740 0.003 0.000 0.236 492 N C -1.085 174.499 175.510 0.125 0.000 0.999 492 N CA -0.080 53.074 53.050 0.172 0.000 0.935 492 N CB 1.453 39.994 38.487 0.089 0.000 1.132 492 N HN 0.007 nan 8.380 nan 0.000 0.511 493 L N 1.310 122.606 121.223 0.121 0.000 2.290 493 L HA 0.391 4.733 4.340 0.003 0.000 0.284 493 L C 1.227 178.117 176.870 0.034 0.000 1.078 493 L CA -0.515 54.342 54.840 0.028 0.000 0.815 493 L CB 0.646 42.680 42.059 -0.042 0.000 1.162 493 L HN 0.116 nan 8.230 nan 0.000 0.435 494 R N 3.037 123.535 120.500 -0.004 0.000 2.494 494 R HA -0.050 4.291 4.340 0.003 0.000 0.291 494 R C 0.286 176.606 176.300 0.034 0.000 0.953 494 R CA 0.140 56.243 56.100 0.006 0.000 1.098 494 R CB -0.162 30.124 30.300 -0.024 0.000 0.911 494 R HN 0.886 nan 8.270 nan 0.000 0.407 495 N N 2.876 121.604 118.700 0.048 0.000 2.047 495 N HA -0.240 4.502 4.740 0.003 0.000 0.292 495 N C -1.025 174.546 175.510 0.101 0.000 1.356 495 N CA 0.331 53.422 53.050 0.067 0.000 0.836 495 N CB 0.178 38.688 38.487 0.037 0.000 1.113 495 N HN 0.469 nan 8.380 nan 0.000 0.495 496 Y N 1.983 122.258 120.300 -0.041 0.000 2.361 496 Y HA 0.217 4.769 4.550 0.003 0.000 0.337 496 Y C -0.975 174.908 175.900 -0.029 0.000 0.965 496 Y CA -1.715 56.350 58.100 -0.058 0.000 1.091 496 Y CB 1.308 39.712 38.460 -0.094 0.000 1.182 496 Y HN 0.515 nan 8.280 nan 0.000 0.450 497 D N 5.009 125.144 120.400 -0.442 0.000 2.342 497 D HA -0.009 4.632 4.640 0.003 0.000 0.260 497 D C 0.343 176.171 176.300 -0.786 0.000 1.278 497 D CA 0.321 54.055 54.000 -0.443 0.000 0.910 497 D CB 0.303 40.950 40.800 -0.255 0.000 1.079 497 D HN 0.785 nan 8.370 nan 0.000 0.496 498 N N 1.873 120.244 118.700 -0.549 0.000 2.235 498 N HA -0.050 4.692 4.740 0.003 0.000 0.209 498 N C -0.141 175.228 175.510 -0.236 0.000 1.122 498 N CA -0.388 52.413 53.050 -0.415 0.000 0.845 498 N CB 0.092 38.516 38.487 -0.105 0.000 1.004 498 N HN 0.278 nan 8.380 nan 0.000 0.499 499 T N -2.312 112.101 114.554 -0.234 0.000 2.909 499 T HA 0.407 4.758 4.350 0.003 0.000 0.286 499 T C -0.022 174.600 174.700 -0.130 0.000 1.002 499 T CA -0.518 61.453 62.100 -0.215 0.000 1.074 499 T CB 2.009 70.767 68.868 -0.184 0.000 0.984 499 T HN 0.060 nan 8.240 nan 0.000 0.495 500 T N 0.199 114.687 114.554 -0.111 0.000 2.912 500 T HA 0.368 4.720 4.350 0.003 0.000 0.288 500 T C 0.096 174.804 174.700 0.013 0.000 1.030 500 T CA -0.739 61.372 62.100 0.019 0.000 1.020 500 T CB 1.321 70.299 68.868 0.183 0.000 1.056 500 T HN 0.579 nan 8.240 nan 0.000 0.480 501 D N 1.423 121.856 120.400 0.055 0.000 2.349 501 D HA 0.184 4.826 4.640 0.003 0.000 0.215 501 D C -0.231 176.123 176.300 0.091 0.000 1.016 501 D CA 0.571 54.602 54.000 0.050 0.000 0.870 501 D CB 0.346 41.169 40.800 0.039 0.000 0.917 501 D HN 0.510 nan 8.370 nan 0.000 0.524 502 D N -0.752 119.735 120.400 0.145 0.000 2.365 502 D HA -0.002 4.640 4.640 0.003 0.000 0.235 502 D C -0.143 176.327 176.300 0.282 0.000 1.368 502 D CA -0.551 53.561 54.000 0.187 0.000 1.001 502 D CB 0.311 41.197 40.800 0.144 0.000 1.364 502 D HN -0.147 nan 8.370 nan 0.000 0.577 503 F N 3.490 123.530 119.950 0.149 0.000 2.118 503 F HA 0.102 4.631 4.527 0.003 0.000 0.293 503 F C 1.992 177.970 175.800 0.296 0.000 1.102 503 F CA 0.925 59.044 58.000 0.198 0.000 1.247 503 F CB 0.036 39.100 39.000 0.107 0.000 1.017 503 F HN 0.407 nan 8.300 nan 0.000 0.475 504 I N 0.887 121.729 120.570 0.454 0.000 2.236 504 I HA -0.385 3.787 4.170 0.003 0.000 0.249 504 I C 0.956 177.216 176.117 0.239 0.000 1.102 504 I CA 1.598 63.098 61.300 0.334 0.000 1.365 504 I CB -0.415 37.736 38.000 0.251 0.000 1.051 504 I HN 0.263 nan 8.210 nan 0.000 0.420 505 N N -0.531 118.288 118.700 0.200 0.000 2.238 505 N HA -0.027 4.715 4.740 0.003 0.000 0.222 505 N C -0.218 175.354 175.510 0.104 0.000 1.133 505 N CA -0.144 52.986 53.050 0.133 0.000 0.854 505 N CB 0.108 38.648 38.487 0.088 0.000 1.041 505 N HN 0.366 nan 8.380 nan 0.000 0.510 506 W N 2.207 123.462 121.300 -0.076 0.000 2.385 506 W HA -0.066 4.596 4.660 0.003 0.000 0.336 506 W C -0.110 176.237 176.519 -0.287 0.000 1.351 506 W CA 0.733 57.956 57.345 -0.203 0.000 1.295 506 W CB 0.600 29.889 29.460 -0.286 0.000 1.239 506 W HN 0.047 nan 8.180 nan 0.000 0.565 507 D N 3.011 122.859 120.400 -0.920 0.000 2.540 507 D HA 0.138 4.780 4.640 0.003 0.000 0.229 507 D C 1.517 176.849 176.300 -1.613 0.000 1.250 507 D CA 0.533 54.028 54.000 -0.842 0.000 0.817 507 D CB 0.064 40.566 40.800 -0.497 0.000 1.060 507 D HN 0.731 nan 8.370 nan 0.000 0.508 508 G N 1.733 108.965 108.800 -2.613 0.000 2.155 508 G HA2 -0.293 3.669 3.960 0.003 0.000 0.257 508 G HA3 -0.293 3.669 3.960 0.003 0.000 0.257 508 G C 0.164 174.163 174.900 -1.502 0.000 0.983 508 G CA 0.333 44.009 45.100 -2.373 0.000 0.676 508 G HN 0.421 nan 8.290 nan 0.000 0.528 509 D N 0.289 119.955 120.400 -1.224 0.000 2.483 509 D HA 0.610 5.252 4.640 0.003 0.000 0.220 509 D C 0.194 176.346 176.300 -0.247 0.000 1.173 509 D CA -0.124 53.556 54.000 -0.533 0.000 0.964 509 D CB 0.057 40.641 40.800 -0.361 0.000 1.046 509 D HN 0.394 nan 8.370 nan 0.000 0.517 510 I N 1.465 122.002 120.570 -0.055 0.000 2.802 510 I HA 0.493 4.664 4.170 0.003 0.000 0.298 510 I C 0.472 176.837 176.117 0.413 0.000 1.176 510 I CA -1.045 60.376 61.300 0.202 0.000 1.025 510 I CB 1.719 39.933 38.000 0.356 0.000 1.243 510 I HN 0.349 nan 8.210 nan 0.000 0.424 511 G N 4.294 113.289 108.800 0.325 0.000 2.368 511 G HA2 -0.020 3.941 3.960 0.003 0.000 0.233 511 G HA3 -0.020 3.941 3.960 0.003 0.000 0.233 511 G C -0.404 174.732 174.900 0.393 0.000 1.267 511 G CA -0.123 45.158 45.100 0.301 0.000 0.873 511 G HN 0.718 nan 8.290 nan 0.000 0.539 512 K N 2.304 122.564 120.400 -0.233 0.000 2.185 512 K HA 0.379 4.701 4.320 0.003 0.000 0.271 512 K C -1.829 174.265 176.600 -0.845 0.000 1.013 512 K CA -1.288 54.311 56.287 -1.147 0.000 0.943 512 K CB 1.024 32.788 32.500 -1.226 0.000 0.998 512 K HN 0.326 nan 8.250 nan 0.000 0.468 513 P HA 0.155 nan 4.420 nan 0.000 0.283 513 P C -1.449 175.151 177.300 -1.167 0.000 1.278 513 P CA -0.510 61.745 63.100 -1.408 0.000 0.834 513 P CB 0.821 31.278 31.700 -2.073 0.000 1.150 514 D N -0.128 119.829 120.400 -0.738 0.000 2.313 514 D HA 0.102 4.744 4.640 0.003 0.000 0.239 514 D C 0.350 176.381 176.300 -0.447 0.000 1.142 514 D CA -0.377 53.337 54.000 -0.477 0.000 0.847 514 D CB 0.102 40.761 40.800 -0.235 0.000 1.082 514 D HN 0.258 nan 8.370 nan 0.000 0.480 515 W N 3.688 124.840 121.300 -0.247 0.000 2.519 515 W HA 0.150 4.811 4.660 0.003 0.000 0.266 515 W C 1.827 178.315 176.519 -0.051 0.000 1.253 515 W CA 0.582 57.797 57.345 -0.216 0.000 1.274 515 W CB -0.097 29.104 29.460 -0.432 0.000 1.114 515 W HN 0.748 nan 8.180 nan 0.000 0.596 516 G N 0.311 109.191 108.800 0.135 0.000 2.553 516 G HA2 -0.285 3.677 3.960 0.003 0.000 0.242 516 G HA3 -0.285 3.677 3.960 0.003 0.000 0.242 516 G C 0.079 175.100 174.900 0.201 0.000 1.277 516 G CA 0.047 45.220 45.100 0.122 0.000 0.910 516 G HN 0.316 nan 8.290 nan 0.000 0.576 517 T N -0.197 114.422 114.554 0.108 0.000 2.934 517 T HA 0.680 5.032 4.350 0.003 0.000 0.283 517 T C -2.381 172.222 174.700 -0.161 0.000 1.005 517 T CA -0.866 61.263 62.100 0.048 0.000 1.041 517 T CB 1.838 70.711 68.868 0.007 0.000 1.042 517 T HN 0.529 nan 8.240 nan 0.000 0.505 518 P HA 0.224 nan 4.420 nan 0.000 0.269 518 P C 0.152 176.992 177.300 -0.766 0.000 1.209 518 P CA -0.315 62.126 63.100 -1.098 0.000 0.776 518 P CB 0.533 31.447 31.700 -1.309 0.000 0.876 519 S N 0.183 115.316 115.700 -0.945 0.000 2.524 519 S HA 0.104 4.576 4.470 0.003 0.000 0.215 519 S C 0.335 174.511 174.600 -0.707 0.000 0.986 519 S CA 0.019 57.695 58.200 -0.874 0.000 0.911 519 S CB 0.049 62.251 63.200 -1.663 0.000 0.805 519 S HN 0.558 nan 8.310 nan 0.000 0.501 520 Q N -0.316 119.066 119.800 -0.697 0.000 2.503 520 Q HA 0.370 4.712 4.340 0.003 0.000 0.268 520 Q C -2.340 173.404 176.000 -0.426 0.000 0.982 520 Q CA -0.502 55.086 55.803 -0.358 0.000 0.907 520 Q CB 1.322 29.950 28.738 -0.182 0.000 1.467 520 Q HN 0.329 nan 8.270 nan 0.000 0.394 521 Y N 3.070 123.272 120.300 -0.164 0.000 2.332 521 Y HA 0.442 4.994 4.550 0.003 0.000 0.326 521 Y C -0.090 175.710 175.900 -0.166 0.000 0.978 521 Y CA -0.698 57.305 58.100 -0.161 0.000 1.205 521 Y CB 1.279 39.657 38.460 -0.136 0.000 1.131 521 Y HN 0.426 nan 8.280 nan 0.000 0.462 522 I N 3.247 123.742 120.570 -0.125 0.000 2.396 522 I HA 0.220 4.391 4.170 0.003 0.000 0.292 522 I C -0.453 175.495 176.117 -0.280 0.000 0.999 522 I CA -0.182 60.923 61.300 -0.326 0.000 1.310 522 I CB 1.597 39.143 38.000 -0.757 0.000 1.404 522 I HN 0.605 nan 8.210 nan 0.000 0.496 523 D N 4.368 124.629 120.400 -0.232 0.000 2.381 523 D HA 0.287 4.928 4.640 0.003 0.000 0.245 523 D C -1.144 175.105 176.300 -0.085 0.000 1.297 523 D CA -0.290 53.664 54.000 -0.077 0.000 0.931 523 D CB 0.743 41.547 40.800 0.006 0.000 1.334 523 D HN 0.312 nan 8.370 nan 0.000 0.535 524 D N 1.251 121.590 120.400 -0.103 0.000 2.198 524 D HA 0.452 5.093 4.640 0.003 0.000 0.247 524 D C -0.310 176.065 176.300 0.125 0.000 1.010 524 D CA -0.216 53.790 54.000 0.010 0.000 0.880 524 D CB 1.523 42.356 40.800 0.055 0.000 1.209 524 D HN 0.051 nan 8.370 nan 0.000 0.451 525 K N 1.117 121.554 120.400 0.061 0.000 2.656 525 K HA 0.328 4.650 4.320 0.003 0.000 0.241 525 K C -1.005 175.602 176.600 0.011 0.000 0.967 525 K CA -0.535 55.770 56.287 0.030 0.000 0.946 525 K CB 1.683 34.138 32.500 -0.076 0.000 1.164 525 K HN 0.264 nan 8.250 nan 0.000 0.459 526 T N 2.553 117.117 114.554 0.017 0.000 2.845 526 T HA 0.286 4.638 4.350 0.003 0.000 0.288 526 T C -0.318 174.286 174.700 -0.161 0.000 0.980 526 T CA -0.430 61.591 62.100 -0.132 0.000 1.071 526 T CB 0.828 69.613 68.868 -0.138 0.000 0.941 526 T HN 0.274 nan 8.240 nan 0.000 0.487 527 R N 2.609 122.934 120.500 -0.292 0.000 2.561 527 R HA 0.399 4.740 4.340 0.003 0.000 0.297 527 R C -1.426 174.636 176.300 -0.397 0.000 0.969 527 R CA -0.615 55.267 56.100 -0.362 0.000 0.879 527 R CB 1.812 31.945 30.300 -0.277 0.000 1.178 527 R HN 0.803 nan 8.270 nan 0.000 0.445 528 Q N 5.719 125.299 119.800 -0.366 0.000 2.274 528 Q HA 0.432 4.773 4.340 0.003 0.000 0.268 528 Q C -1.520 174.395 176.000 -0.142 0.000 1.015 528 Q CA -0.633 55.068 55.803 -0.169 0.000 0.775 528 Q CB 1.729 30.460 28.738 -0.012 0.000 1.256 528 Q HN 0.578 nan 8.270 nan 0.000 0.442 529 L N 2.187 123.380 121.223 -0.050 0.000 2.334 529 L HA 0.945 5.287 4.340 0.003 0.000 0.272 529 L C 0.207 177.120 176.870 0.072 0.000 1.020 529 L CA -1.049 53.790 54.840 -0.001 0.000 0.812 529 L CB 2.105 44.173 42.059 0.015 0.000 1.264 529 L HN 0.803 nan 8.230 nan 0.000 0.439 530 G N 0.051 108.914 108.800 0.104 0.000 2.719 530 G HA2 0.630 4.592 3.960 0.003 0.000 0.298 530 G HA3 0.630 4.592 3.960 0.003 0.000 0.298 530 G C -1.574 173.448 174.900 0.203 0.000 1.411 530 G CA -0.278 44.918 45.100 0.160 0.000 0.991 530 G HN 0.426 nan 8.290 nan 0.000 0.509 531 S N -0.026 115.807 115.700 0.222 0.000 2.575 531 S HA 0.742 5.213 4.470 0.003 0.000 0.278 531 S C -1.404 173.340 174.600 0.240 0.000 1.139 531 S CA -0.587 57.712 58.200 0.165 0.000 0.954 531 S CB 1.193 64.451 63.200 0.095 0.000 1.054 531 S HN 0.906 nan 8.310 nan 0.000 0.483 532 Y N -0.204 120.136 120.300 0.067 0.000 2.534 532 Y HA 0.871 5.423 4.550 0.003 0.000 0.345 532 Y C -1.292 174.641 175.900 0.055 0.000 1.031 532 Y CA -1.512 56.621 58.100 0.055 0.000 1.022 532 Y CB 1.095 39.557 38.460 0.004 0.000 1.292 532 Y HN 0.477 nan 8.280 nan 0.000 0.459 533 M N 2.869 122.578 119.600 0.181 0.000 2.267 533 M HA 0.600 5.082 4.480 0.003 0.000 0.289 533 M C -1.447 174.941 176.300 0.146 0.000 1.043 533 M CA -0.337 55.027 55.300 0.108 0.000 0.928 533 M CB 2.863 35.518 32.600 0.093 0.000 1.613 533 M HN 0.800 nan 8.290 nan 0.000 0.450 534 T N 1.988 116.609 114.554 0.111 0.000 2.928 534 T HA 0.794 5.146 4.350 0.003 0.000 0.296 534 T C -1.150 173.593 174.700 0.071 0.000 1.000 534 T CA -0.739 61.422 62.100 0.103 0.000 0.989 534 T CB 1.646 70.540 68.868 0.043 0.000 1.005 534 T HN 0.682 nan 8.240 nan 0.000 0.442 535 A N 3.127 125.999 122.820 0.087 0.000 2.318 535 A HA 0.787 5.109 4.320 0.003 0.000 0.317 535 A C -0.132 177.386 177.584 -0.109 0.000 1.159 535 A CA -0.828 51.166 52.037 -0.072 0.000 0.799 535 A CB 0.925 19.801 19.000 -0.207 0.000 1.194 535 A HN 0.761 nan 8.150 nan 0.000 0.479 536 R N 2.985 123.311 120.500 -0.289 0.000 2.246 536 R HA 0.509 4.851 4.340 0.003 0.000 0.332 536 R C -1.770 174.320 176.300 -0.351 0.000 0.974 536 R CA -0.292 55.497 56.100 -0.518 0.000 0.837 536 R CB 0.310 30.160 30.300 -0.749 0.000 1.145 536 R HN 0.578 nan 8.270 nan 0.000 0.467 537 F N 2.586 122.419 119.950 -0.196 0.000 2.404 537 F HA 0.213 4.742 4.527 0.003 0.000 0.345 537 F C 1.126 176.934 175.800 0.014 0.000 1.110 537 F CA -0.419 57.500 58.000 -0.134 0.000 1.130 537 F CB 1.246 40.141 39.000 -0.175 0.000 1.129 537 F HN 0.457 nan 8.300 nan 0.000 0.500 538 N N 3.235 122.220 118.700 0.476 0.000 2.508 538 N HA 0.127 4.868 4.740 0.003 0.000 0.253 538 N C 0.571 176.244 175.510 0.271 0.000 1.145 538 N CA -0.252 52.962 53.050 0.274 0.000 0.973 538 N CB 0.626 39.177 38.487 0.107 0.000 1.305 538 N HN 0.457 nan 8.380 nan 0.000 0.506 539 V N 2.116 122.140 119.914 0.184 0.000 2.331 539 V HA -0.021 4.100 4.120 0.003 0.000 0.242 539 V C 1.108 177.263 176.094 0.103 0.000 1.034 539 V CA 1.227 63.607 62.300 0.134 0.000 1.027 539 V CB 0.031 31.911 31.823 0.095 0.000 0.667 539 V HN 0.542 nan 8.190 nan 0.000 0.457 540 T N -1.461 113.154 114.554 0.102 0.000 2.773 540 T HA 0.276 4.628 4.350 0.003 0.000 0.278 540 T C 0.393 175.127 174.700 0.057 0.000 1.011 540 T CA -0.465 61.684 62.100 0.082 0.000 1.014 540 T CB 1.489 70.426 68.868 0.114 0.000 1.293 540 T HN 0.108 nan 8.240 nan 0.000 0.554 541 D N 0.758 121.176 120.400 0.029 0.000 2.264 541 D HA -0.055 4.586 4.640 0.003 0.000 0.208 541 D C 0.794 177.079 176.300 -0.024 0.000 0.966 541 D CA 1.134 55.133 54.000 -0.001 0.000 0.864 541 D CB 0.119 40.911 40.800 -0.013 0.000 0.933 541 D HN 0.409 nan 8.370 nan 0.000 0.499 542 D N -0.244 120.133 120.400 -0.039 0.000 2.389 542 D HA 0.047 4.688 4.640 0.003 0.000 0.206 542 D C 0.406 176.687 176.300 -0.032 0.000 1.055 542 D CA -0.149 53.754 54.000 -0.163 0.000 0.856 542 D CB 0.914 41.438 40.800 -0.461 0.000 0.957 542 D HN 0.099 nan 8.370 nan 0.000 0.509 543 L N 1.547 122.846 121.223 0.126 0.000 2.313 543 L HA 0.370 4.711 4.340 0.003 0.000 0.283 543 L C -0.822 176.139 176.870 0.153 0.000 1.013 543 L CA -0.384 54.593 54.840 0.228 0.000 0.816 543 L CB 1.190 43.408 42.059 0.265 0.000 1.236 543 L HN -0.232 nan 8.230 nan 0.000 0.419 544 N N 4.772 123.570 118.700 0.163 0.000 2.296 544 N HA 0.422 5.164 4.740 0.003 0.000 0.294 544 N C -1.711 173.878 175.510 0.132 0.000 1.033 544 N CA -0.628 52.479 53.050 0.095 0.000 0.839 544 N CB 2.722 41.217 38.487 0.013 0.000 1.395 544 N HN 0.348 nan 8.380 nan 0.000 0.479 545 L N 2.922 124.204 121.223 0.099 0.000 2.313 545 L HA 0.555 4.896 4.340 0.003 0.000 0.283 545 L C -1.412 175.561 176.870 0.171 0.000 1.013 545 L CA -0.404 54.548 54.840 0.187 0.000 0.816 545 L CB 0.420 42.567 42.059 0.147 0.000 1.236 545 L HN 0.371 nan 8.230 nan 0.000 0.419 546 F N 6.244 126.363 119.950 0.282 0.000 2.361 546 F HA 0.516 5.044 4.527 0.003 0.000 0.364 546 F C -0.278 175.731 175.800 0.349 0.000 1.120 546 F CA -0.369 57.826 58.000 0.324 0.000 1.102 546 F CB 0.823 40.053 39.000 0.383 0.000 1.183 546 F HN 0.204 nan 8.300 nan 0.000 0.476 547 L N 3.434 124.952 121.223 0.492 0.000 2.362 547 L HA 0.947 5.288 4.340 0.003 0.000 0.275 547 L C 0.176 177.272 176.870 0.377 0.000 0.998 547 L CA -0.555 54.537 54.840 0.420 0.000 0.820 547 L CB 1.887 44.162 42.059 0.361 0.000 1.270 547 L HN 0.764 nan 8.230 nan 0.000 0.415 548 G N 1.051 110.067 108.800 0.360 0.000 2.430 548 G HA2 0.705 4.667 3.960 0.003 0.000 0.300 548 G HA3 0.705 4.667 3.960 0.003 0.000 0.300 548 G C -1.369 173.694 174.900 0.271 0.000 1.330 548 G CA 0.033 45.300 45.100 0.279 0.000 0.813 548 G HN 0.894 nan 8.290 nan 0.000 0.487 549 G N -1.267 107.661 108.800 0.214 0.000 2.451 549 G HA2 0.638 4.599 3.960 0.003 0.000 0.292 549 G HA3 0.638 4.599 3.960 0.003 0.000 0.292 549 G C -1.771 173.206 174.900 0.129 0.000 1.427 549 G CA -0.623 44.526 45.100 0.082 0.000 0.792 549 G HN 0.637 nan 8.290 nan 0.000 0.498 550 R N -0.620 119.872 120.500 -0.013 0.000 2.621 550 R HA 0.691 5.033 4.340 0.003 0.000 0.292 550 R C -0.667 175.745 176.300 0.186 0.000 0.969 550 R CA -0.696 55.474 56.100 0.118 0.000 0.887 550 R CB 2.117 32.431 30.300 0.024 0.000 1.180 550 R HN 0.981 nan 8.270 nan 0.000 0.450 551 V N 2.098 122.171 119.914 0.265 0.000 2.483 551 V HA 0.734 4.855 4.120 0.003 0.000 0.295 551 V C -1.077 175.144 176.094 0.211 0.000 1.035 551 V CA -0.399 62.066 62.300 0.274 0.000 0.896 551 V CB 1.849 33.836 31.823 0.273 0.000 0.986 551 V HN 0.464 nan 8.190 nan 0.000 0.447 552 V N 4.715 124.767 119.914 0.229 0.000 2.638 552 V HA 0.541 4.663 4.120 0.003 0.000 0.306 552 V C -0.908 175.325 176.094 0.231 0.000 1.052 552 V CA -0.345 62.098 62.300 0.238 0.000 0.885 552 V CB 1.694 33.721 31.823 0.340 0.000 0.999 552 V HN 1.076 nan 8.190 nan 0.000 0.424 553 D N 2.982 123.494 120.400 0.187 0.000 2.391 553 D HA 0.367 5.009 4.640 0.003 0.000 0.245 553 D C -1.824 174.596 176.300 0.200 0.000 1.069 553 D CA -0.249 53.852 54.000 0.168 0.000 0.831 553 D CB 1.872 42.731 40.800 0.098 0.000 1.204 553 D HN 0.516 nan 8.370 nan 0.000 0.503 554 Y N 3.429 123.776 120.300 0.078 0.000 2.346 554 Y HA 0.376 4.928 4.550 0.003 0.000 0.332 554 Y C -1.025 174.903 175.900 0.047 0.000 0.985 554 Y CA -0.859 57.276 58.100 0.058 0.000 1.112 554 Y CB 1.212 39.735 38.460 0.105 0.000 1.170 554 Y HN 0.346 nan 8.280 nan 0.000 0.447 555 R N 5.372 125.707 120.500 -0.276 0.000 2.532 555 R HA 0.698 5.039 4.340 0.003 0.000 0.297 555 R C -2.224 173.924 176.300 -0.253 0.000 0.984 555 R CA -0.818 55.194 56.100 -0.145 0.000 0.884 555 R CB 1.776 32.035 30.300 -0.068 0.000 1.182 555 R HN 0.521 nan 8.270 nan 0.000 0.442 556 V N 4.113 123.961 119.914 -0.109 0.000 2.380 556 V HA 0.497 4.618 4.120 0.003 0.000 0.286 556 V C -0.589 175.506 176.094 0.002 0.000 1.015 556 V CA -0.130 62.135 62.300 -0.059 0.000 0.834 556 V CB 1.572 33.385 31.823 -0.017 0.000 1.009 556 V HN 0.907 nan 8.190 nan 0.000 0.428 557 T N 3.453 118.002 114.554 -0.007 0.000 2.928 557 T HA 0.978 5.330 4.350 0.003 0.000 0.284 557 T C 0.432 175.132 174.700 0.001 0.000 1.008 557 T CA 0.221 62.322 62.100 0.001 0.000 1.057 557 T CB 1.635 70.498 68.868 -0.009 0.000 1.018 557 T HN 1.797 nan 8.240 nan 0.000 0.493 558 G N 0.793 109.595 108.800 0.003 0.000 2.512 558 G HA2 0.281 4.243 3.960 0.003 0.000 0.181 558 G HA3 0.281 4.243 3.960 0.003 0.000 0.181 558 G C 0.101 175.002 174.900 0.003 0.000 1.173 558 G CA -0.156 44.940 45.100 -0.007 0.000 0.988 558 G HN 1.002 nan 8.290 nan 0.000 0.485 559 L N 0.739 121.964 121.223 0.002 0.000 2.141 559 L HA 0.330 4.672 4.340 0.003 0.000 0.209 559 L C 0.724 177.620 176.870 0.044 0.000 1.094 559 L CA 1.317 56.169 54.840 0.021 0.000 0.763 559 L CB -0.564 41.509 42.059 0.024 0.000 0.908 559 L HN 0.395 nan 8.230 nan 0.000 0.437 560 N N -0.135 118.599 118.700 0.056 0.000 2.476 560 N HA 0.333 5.075 4.740 0.003 0.000 0.275 560 N C -2.428 173.114 175.510 0.054 0.000 1.190 560 N CA -1.675 51.419 53.050 0.072 0.000 0.977 560 N CB 0.257 38.808 38.487 0.106 0.000 1.200 560 N HN -0.029 nan 8.380 nan 0.000 0.515 561 P HA 0.057 nan 4.420 nan 0.000 0.268 561 P C -0.409 176.915 177.300 0.040 0.000 1.204 561 P CA 0.148 63.274 63.100 0.043 0.000 0.768 561 P CB 0.124 31.850 31.700 0.044 0.000 0.842 562 T N 3.863 118.438 114.554 0.034 0.000 2.765 562 T HA -0.004 4.348 4.350 0.003 0.000 0.275 562 T C 0.682 175.409 174.700 0.045 0.000 1.007 562 T CA 0.600 62.721 62.100 0.034 0.000 1.175 562 T CB -0.648 68.236 68.868 0.028 0.000 0.993 562 T HN 0.192 nan 8.240 nan 0.000 0.510 563 I N 4.796 125.401 120.570 0.058 0.000 2.395 563 I HA 0.381 4.553 4.170 0.003 0.000 0.289 563 I C 0.752 176.933 176.117 0.106 0.000 1.023 563 I CA -0.238 61.115 61.300 0.089 0.000 1.350 563 I CB 0.613 38.690 38.000 0.128 0.000 1.409 563 I HN 0.251 nan 8.210 nan 0.000 0.507 564 R N 5.730 126.297 120.500 0.110 0.000 2.531 564 R HA 0.332 4.673 4.340 0.003 0.000 0.293 564 R C -1.535 174.833 176.300 0.113 0.000 1.124 564 R CA -0.546 55.618 56.100 0.107 0.000 0.945 564 R CB 1.620 31.958 30.300 0.064 0.000 1.195 564 R HN 0.539 nan 8.270 nan 0.000 0.433 565 E N 1.630 121.928 120.200 0.162 0.000 2.191 565 E HA 0.397 4.749 4.350 0.003 0.000 0.263 565 E C -0.921 175.754 176.600 0.124 0.000 0.881 565 E CA -0.466 56.005 56.400 0.117 0.000 0.757 565 E CB 2.496 32.264 29.700 0.113 0.000 1.147 565 E HN 0.327 nan 8.360 nan 0.000 0.414 566 S N -0.074 115.669 115.700 0.071 0.000 2.513 566 S HA 0.551 5.022 4.470 0.003 0.000 0.299 566 S C 0.648 175.281 174.600 0.055 0.000 1.087 566 S CA -0.021 58.223 58.200 0.072 0.000 1.012 566 S CB 1.694 64.927 63.200 0.056 0.000 1.044 566 S HN 0.762 nan 8.310 nan 0.000 0.485 567 G N 2.401 111.247 108.800 0.078 0.000 2.233 567 G HA2 -0.250 3.712 3.960 0.003 0.000 0.270 567 G HA3 -0.250 3.712 3.960 0.003 0.000 0.270 567 G C 0.127 175.076 174.900 0.083 0.000 1.011 567 G CA 0.283 45.431 45.100 0.080 0.000 0.762 567 G HN 0.588 nan 8.290 nan 0.000 0.511 568 R N -1.034 119.500 120.500 0.057 0.000 2.594 568 R HA 0.464 4.806 4.340 0.003 0.000 0.272 568 R C -0.495 175.904 176.300 0.165 0.000 1.074 568 R CA -0.276 55.811 56.100 -0.022 0.000 1.105 568 R CB 0.524 30.584 30.300 -0.399 0.000 1.008 568 R HN 0.217 nan 8.270 nan 0.000 0.472 569 F N 3.823 123.769 119.950 -0.007 0.000 2.493 569 F HA 0.446 4.975 4.527 0.003 0.000 0.329 569 F C -0.741 175.118 175.800 0.098 0.000 1.126 569 F CA -1.039 57.001 58.000 0.066 0.000 0.937 569 F CB 0.920 39.949 39.000 0.049 0.000 1.146 569 F HN 0.300 nan 8.300 nan 0.000 0.442 570 I N 8.444 128.691 120.570 -0.539 0.000 2.355 570 I HA 0.376 4.548 4.170 0.003 0.000 0.288 570 I C -2.438 173.212 176.117 -0.778 0.000 0.999 570 I CA -1.941 59.092 61.300 -0.444 0.000 1.163 570 I CB 1.507 39.405 38.000 -0.170 0.000 1.316 570 I HN 0.399 nan 8.210 nan 0.000 0.454 571 P HA 0.276 nan 4.420 nan 0.000 0.290 571 P C -1.610 175.659 177.300 -0.051 0.000 1.275 571 P CA -0.622 62.289 63.100 -0.314 0.000 0.841 571 P CB 1.181 32.907 31.700 0.043 0.000 1.042 572 Y N 1.848 122.126 120.300 -0.035 0.000 2.346 572 Y HA 0.522 5.073 4.550 0.003 0.000 0.332 572 Y C -1.458 174.518 175.900 0.126 0.000 0.985 572 Y CA -0.591 57.512 58.100 0.006 0.000 1.112 572 Y CB 1.526 39.978 38.460 -0.012 0.000 1.170 572 Y HN 0.098 nan 8.280 nan 0.000 0.447 573 V N 4.845 124.722 119.914 -0.061 0.000 2.686 573 V HA 0.943 5.065 4.120 0.003 0.000 0.306 573 V C -0.282 175.770 176.094 -0.070 0.000 1.065 573 V CA -0.360 61.991 62.300 0.085 0.000 0.894 573 V CB 1.780 33.674 31.823 0.117 0.000 1.004 573 V HN 0.966 nan 8.190 nan 0.000 0.424 574 G N 2.311 111.199 108.800 0.147 0.000 2.703 574 G HA2 0.844 4.805 3.960 0.003 0.000 0.294 574 G HA3 0.844 4.805 3.960 0.003 0.000 0.294 574 G C -1.470 173.663 174.900 0.388 0.000 1.451 574 G CA 0.019 45.213 45.100 0.156 0.000 0.869 574 G HN 1.200 nan 8.290 nan 0.000 0.516 575 A N -0.252 122.769 122.820 0.335 0.000 2.486 575 A HA 0.889 5.211 4.320 0.003 0.000 0.300 575 A C -1.268 176.545 177.584 0.382 0.000 1.048 575 A CA -0.668 51.591 52.037 0.370 0.000 0.696 575 A CB 2.193 21.336 19.000 0.237 0.000 1.278 575 A HN 2.145 nan 8.150 nan 0.000 0.405 576 V N 2.560 122.712 119.914 0.397 0.000 2.525 576 V HA 0.690 4.812 4.120 0.003 0.000 0.299 576 V C -2.037 174.248 176.094 0.318 0.000 1.034 576 V CA -0.483 62.032 62.300 0.358 0.000 0.863 576 V CB 1.338 33.359 31.823 0.330 0.000 0.999 576 V HN 1.037 nan 8.190 nan 0.000 0.423 577 Y N 5.587 125.986 120.300 0.166 0.000 2.328 577 Y HA 0.589 5.141 4.550 0.003 0.000 0.336 577 Y C 0.015 175.980 175.900 0.108 0.000 0.960 577 Y CA -0.827 57.343 58.100 0.117 0.000 1.134 577 Y CB 1.319 39.835 38.460 0.093 0.000 1.166 577 Y HN 0.728 nan 8.280 nan 0.000 0.464 578 D N 6.712 126.886 120.400 -0.377 0.000 2.390 578 D HA 0.100 4.742 4.640 0.003 0.000 0.249 578 D C 0.706 176.762 176.300 -0.406 0.000 1.144 578 D CA 0.312 54.137 54.000 -0.292 0.000 0.880 578 D CB 1.824 42.483 40.800 -0.234 0.000 1.182 578 D HN 0.741 nan 8.370 nan 0.000 0.451 579 L N 1.674 122.834 121.223 -0.105 0.000 2.269 579 L HA -0.008 4.334 4.340 0.003 0.000 0.200 579 L C 0.819 177.686 176.870 -0.006 0.000 1.069 579 L CA 0.595 55.430 54.840 -0.009 0.000 0.804 579 L CB -0.086 42.039 42.059 0.111 0.000 0.987 579 L HN 0.428 nan 8.230 nan 0.000 0.468 580 N N -3.094 115.613 118.700 0.011 0.000 3.550 580 N HA 0.105 4.847 4.740 0.003 0.000 0.345 580 N C -0.281 175.199 175.510 -0.049 0.000 1.647 580 N CA -0.630 52.416 53.050 -0.006 0.000 0.737 580 N CB -0.080 38.428 38.487 0.036 0.000 2.178 580 N HN -0.269 nan 8.380 nan 0.000 0.638 581 D N -1.220 119.143 120.400 -0.062 0.000 2.349 581 D HA 0.096 4.738 4.640 0.003 0.000 0.224 581 D C 0.229 176.426 176.300 -0.172 0.000 1.029 581 D CA 0.824 54.766 54.000 -0.095 0.000 0.879 581 D CB 0.056 40.813 40.800 -0.071 0.000 0.906 581 D HN 0.534 nan 8.370 nan 0.000 0.528 582 T N -0.908 113.501 114.554 -0.241 0.000 3.114 582 T HA 0.063 4.415 4.350 0.003 0.000 0.240 582 T C 0.294 174.640 174.700 -0.590 0.000 0.983 582 T CA 0.130 61.910 62.100 -0.534 0.000 1.151 582 T CB 0.459 68.869 68.868 -0.764 0.000 0.974 582 T HN -0.067 nan 8.240 nan 0.000 0.442 583 Y N 1.434 121.654 120.300 -0.133 0.000 2.453 583 Y HA 0.677 5.229 4.550 0.003 0.000 0.326 583 Y C 0.214 176.093 175.900 -0.034 0.000 1.186 583 Y CA -0.999 57.057 58.100 -0.072 0.000 1.200 583 Y CB 1.455 39.899 38.460 -0.026 0.000 1.247 583 Y HN -0.042 nan 8.280 nan 0.000 0.482 584 S N 0.708 116.537 115.700 0.214 0.000 2.572 584 S HA 0.511 4.983 4.470 0.003 0.000 0.274 584 S C -1.106 173.647 174.600 0.255 0.000 1.150 584 S CA -0.982 57.323 58.200 0.175 0.000 0.944 584 S CB 1.230 64.506 63.200 0.127 0.000 1.071 584 S HN 0.531 nan 8.310 nan 0.000 0.479 585 V N 1.811 121.878 119.914 0.256 0.000 2.785 585 V HA 0.897 5.019 4.120 0.003 0.000 0.300 585 V C -0.771 175.517 176.094 0.323 0.000 1.062 585 V CA -0.454 61.993 62.300 0.246 0.000 1.029 585 V CB 0.424 32.343 31.823 0.160 0.000 1.024 585 V HN 0.938 nan 8.190 nan 0.000 0.477 586 Y N 0.880 121.259 120.300 0.131 0.000 2.597 586 Y HA 0.947 5.499 4.550 0.003 0.000 0.340 586 Y C -0.634 175.325 175.900 0.098 0.000 1.097 586 Y CA -0.862 57.312 58.100 0.123 0.000 1.037 586 Y CB 1.302 39.824 38.460 0.103 0.000 1.305 586 Y HN 1.137 nan 8.280 nan 0.000 0.463 587 A N 1.821 124.699 122.820 0.097 0.000 2.515 587 A HA 0.911 5.233 4.320 0.003 0.000 0.298 587 A C -1.080 176.571 177.584 0.110 0.000 1.059 587 A CA -0.150 51.885 52.037 -0.004 0.000 0.698 587 A CB 1.440 20.441 19.000 0.001 0.000 1.289 587 A HN 1.753 nan 8.150 nan 0.000 0.404 588 S N 0.083 115.813 115.700 0.050 0.000 2.570 588 S HA 0.714 5.186 4.470 0.003 0.000 0.270 588 S C -1.405 173.147 174.600 -0.079 0.000 1.149 588 S CA -0.584 57.587 58.200 -0.047 0.000 0.837 588 S CB 1.301 64.416 63.200 -0.141 0.000 1.124 588 S HN 1.759 nan 8.310 nan 0.000 0.465 589 Y N 1.533 121.625 120.300 -0.347 0.000 2.338 589 Y HA 0.657 5.209 4.550 0.003 0.000 0.333 589 Y C -0.666 174.950 175.900 -0.473 0.000 0.968 589 Y CA -0.078 57.749 58.100 -0.455 0.000 1.123 589 Y CB 1.814 40.015 38.460 -0.431 0.000 1.165 589 Y HN 1.120 nan 8.280 nan 0.000 0.452 590 T N 2.160 116.239 114.554 -0.792 0.000 2.903 590 T HA 0.566 4.917 4.350 0.003 0.000 0.299 590 T C -1.576 172.722 174.700 -0.669 0.000 1.093 590 T CA -0.807 60.913 62.100 -0.634 0.000 1.002 590 T CB 2.334 70.957 68.868 -0.409 0.000 1.127 590 T HN 0.614 nan 8.240 nan 0.000 0.488 591 D N -0.177 119.941 120.400 -0.470 0.000 2.547 591 D HA 0.775 5.417 4.640 0.003 0.000 0.231 591 D C -1.432 174.723 176.300 -0.243 0.000 1.099 591 D CA -0.675 53.105 54.000 -0.368 0.000 0.901 591 D CB 2.077 42.681 40.800 -0.327 0.000 1.478 591 D HN 0.797 nan 8.370 nan 0.000 0.471 592 I N 2.120 122.573 120.570 -0.194 0.000 2.918 592 I HA 0.578 4.750 4.170 0.003 0.000 0.301 592 I C -1.701 174.361 176.117 -0.092 0.000 1.312 592 I CA -0.782 60.399 61.300 -0.198 0.000 1.007 592 I CB 1.318 39.152 38.000 -0.277 0.000 1.281 592 I HN 0.461 nan 8.210 nan 0.000 0.440 593 F N 5.253 125.092 119.950 -0.186 0.000 2.629 593 F HA 0.908 5.436 4.527 0.003 0.000 0.316 593 F C -1.318 174.361 175.800 -0.202 0.000 1.081 593 F CA -1.116 56.782 58.000 -0.171 0.000 0.954 593 F CB 1.740 40.659 39.000 -0.134 0.000 1.337 593 F HN 0.367 nan 8.300 nan 0.000 0.474 594 M N 2.868 122.452 119.600 -0.027 0.000 2.234 594 M HA 0.537 5.019 4.480 0.003 0.000 0.267 594 M C -3.161 173.097 176.300 -0.070 0.000 1.022 594 M CA -2.849 52.334 55.300 -0.196 0.000 0.993 594 M CB 1.944 34.423 32.600 -0.200 0.000 1.836 594 M HN 0.312 nan 8.290 nan 0.000 0.479 595 P HA 0.170 nan 4.420 nan 0.000 0.268 595 P C -1.117 176.160 177.300 -0.039 0.000 1.204 595 P CA -0.013 63.062 63.100 -0.041 0.000 0.768 595 P CB 0.490 32.166 31.700 -0.040 0.000 0.842 596 Q N 2.468 122.257 119.800 -0.018 0.000 2.395 596 Q HA 0.031 4.373 4.340 0.003 0.000 0.271 596 Q C -0.017 175.922 176.000 -0.102 0.000 1.026 596 Q CA 0.598 56.385 55.803 -0.026 0.000 0.900 596 Q CB 0.043 28.776 28.738 -0.008 0.000 1.266 596 Q HN 0.378 nan 8.270 nan 0.000 0.430 597 D N 0.515 120.801 120.400 -0.189 0.000 2.449 597 D HA -0.085 4.557 4.640 0.003 0.000 0.236 597 D C 0.759 176.507 176.300 -0.920 0.000 1.149 597 D CA 0.277 53.876 54.000 -0.669 0.000 0.878 597 D CB 1.079 41.200 40.800 -1.132 0.000 1.198 597 D HN 0.660 nan 8.370 nan 0.000 0.446 598 S N 1.753 116.916 115.700 -0.895 0.000 2.383 598 S HA -0.185 4.287 4.470 0.003 0.000 0.229 598 S C 1.512 175.924 174.600 -0.314 0.000 1.030 598 S CA 1.372 59.338 58.200 -0.389 0.000 1.002 598 S CB -0.260 62.897 63.200 -0.072 0.000 0.829 598 S HN 0.644 nan 8.310 nan 0.000 0.467 599 W N -0.472 120.705 121.300 -0.206 0.000 3.256 599 W HA 0.401 5.062 4.660 0.003 0.000 0.269 599 W C -0.423 175.921 176.519 -0.291 0.000 1.310 599 W CA -0.850 56.369 57.345 -0.210 0.000 1.673 599 W CB -0.846 28.480 29.460 -0.223 0.000 1.115 599 W HN 0.077 nan 8.180 nan 0.000 0.686 600 Y N 3.454 123.508 120.300 -0.410 0.000 2.594 600 Y HA 0.375 4.927 4.550 0.003 0.000 0.344 600 Y C 0.576 176.404 175.900 -0.121 0.000 1.185 600 Y CA -1.135 56.709 58.100 -0.426 0.000 1.565 600 Y CB -0.582 37.594 38.460 -0.474 0.000 1.415 600 Y HN -0.045 nan 8.280 nan 0.000 0.488 601 R N 0.845 121.464 120.500 0.198 0.000 2.892 601 R HA 0.473 4.815 4.340 0.003 0.000 0.265 601 R C -0.811 175.598 176.300 0.181 0.000 1.025 601 R CA -1.172 55.020 56.100 0.154 0.000 0.982 601 R CB 1.459 31.837 30.300 0.130 0.000 1.185 601 R HN 0.413 nan 8.270 nan 0.000 0.484 602 D N -0.796 119.643 120.400 0.064 0.000 2.487 602 D HA 0.181 4.822 4.640 0.003 0.000 0.262 602 D C 0.399 176.605 176.300 -0.158 0.000 1.130 602 D CA -0.810 53.176 54.000 -0.024 0.000 1.038 602 D CB 0.493 41.275 40.800 -0.030 0.000 1.142 602 D HN 0.263 nan 8.370 nan 0.000 0.575 603 S N -0.744 114.750 115.700 -0.344 0.000 2.413 603 S HA -0.190 4.282 4.470 0.003 0.000 0.237 603 S C 1.636 176.058 174.600 -0.297 0.000 1.044 603 S CA 1.454 59.273 58.200 -0.635 0.000 1.024 603 S CB -0.474 62.381 63.200 -0.575 0.000 0.829 603 S HN 0.503 nan 8.310 nan 0.000 0.475 604 S N 1.090 116.702 115.700 -0.147 0.000 2.593 604 S HA 0.147 4.619 4.470 0.003 0.000 0.217 604 S C 0.708 175.292 174.600 -0.025 0.000 0.966 604 S CA -0.042 58.120 58.200 -0.062 0.000 0.914 604 S CB -0.360 62.818 63.200 -0.037 0.000 0.776 604 S HN 0.570 nan 8.310 nan 0.000 0.523 605 N N 1.410 120.094 118.700 -0.025 0.000 2.741 605 N HA -0.174 4.568 4.740 0.003 0.000 0.250 605 N C -0.830 174.698 175.510 0.030 0.000 1.115 605 N CA 0.930 53.993 53.050 0.022 0.000 0.724 605 N CB -1.146 37.365 38.487 0.040 0.000 1.090 605 N HN 0.458 nan 8.380 nan 0.000 0.558 606 K N -0.014 120.397 120.400 0.019 0.000 2.156 606 K HA 0.412 4.734 4.320 0.003 0.000 0.254 606 K C -0.152 176.465 176.600 0.028 0.000 0.950 606 K CA -1.118 55.182 56.287 0.022 0.000 0.849 606 K CB 1.526 34.033 32.500 0.012 0.000 1.100 606 K HN 0.052 nan 8.250 nan 0.000 0.434 607 L N 3.162 124.400 121.223 0.026 0.000 2.490 607 L HA 0.052 4.393 4.340 0.003 0.000 0.274 607 L C -0.306 176.577 176.870 0.020 0.000 1.201 607 L CA 0.313 55.166 54.840 0.023 0.000 0.869 607 L CB 0.193 42.260 42.059 0.012 0.000 1.123 607 L HN 0.467 nan 8.230 nan 0.000 0.484 608 L N 3.851 125.090 121.223 0.027 0.000 2.525 608 L HA -0.030 4.312 4.340 0.003 0.000 0.278 608 L C 0.701 177.572 176.870 0.002 0.000 1.218 608 L CA 0.015 54.865 54.840 0.016 0.000 0.878 608 L CB 0.109 42.175 42.059 0.011 0.000 1.127 608 L HN 0.670 nan 8.230 nan 0.000 0.492 609 E N 5.185 125.383 120.200 -0.004 0.000 2.452 609 E HA 0.015 4.366 4.350 0.003 0.000 0.261 609 E C -2.177 174.416 176.600 -0.013 0.000 0.987 609 E CA -0.950 55.443 56.400 -0.013 0.000 0.926 609 E CB 0.353 30.044 29.700 -0.016 0.000 0.934 609 E HN 0.206 nan 8.360 nan 0.000 0.452 610 P HA -0.204 nan 4.420 nan 0.000 0.260 610 P C -0.572 176.741 177.300 0.023 0.000 1.147 610 P CA 0.530 63.643 63.100 0.022 0.000 0.758 610 P CB 0.338 32.074 31.700 0.059 0.000 0.744 611 D N 2.930 123.333 120.400 0.005 0.000 2.455 611 D HA 0.024 4.665 4.640 0.003 0.000 0.241 611 D C 0.020 176.323 176.300 0.005 0.000 1.138 611 D CA 0.920 54.913 54.000 -0.010 0.000 0.877 611 D CB 0.495 41.273 40.800 -0.036 0.000 1.187 611 D HN 0.375 nan 8.370 nan 0.000 0.451 612 E N 1.154 121.350 120.200 -0.006 0.000 2.390 612 E HA 0.619 4.970 4.350 0.003 0.000 0.280 612 E C -1.297 175.285 176.600 -0.031 0.000 0.992 612 E CA -0.910 55.495 56.400 0.008 0.000 0.790 612 E CB 1.566 31.293 29.700 0.045 0.000 1.248 612 E HN 0.486 nan 8.360 nan 0.000 0.447 613 G N 1.460 110.223 108.800 -0.063 0.000 2.547 613 G HA2 0.458 4.419 3.960 0.003 0.000 0.291 613 G HA3 0.458 4.419 3.960 0.003 0.000 0.291 613 G C -1.902 172.928 174.900 -0.116 0.000 1.471 613 G CA -0.682 44.383 45.100 -0.057 0.000 0.798 613 G HN 0.313 nan 8.290 nan 0.000 0.504 614 Q N -0.417 119.342 119.800 -0.069 0.000 2.377 614 Q HA 0.578 4.920 4.340 0.003 0.000 0.271 614 Q C -0.510 175.390 176.000 -0.166 0.000 1.077 614 Q CA -0.887 54.755 55.803 -0.269 0.000 0.820 614 Q CB 2.370 30.915 28.738 -0.322 0.000 1.347 614 Q HN 0.649 nan 8.270 nan 0.000 0.444 615 N N 0.736 119.243 118.700 -0.322 0.000 2.407 615 N HA 0.424 5.166 4.740 0.003 0.000 0.277 615 N C -1.784 173.624 175.510 -0.169 0.000 0.995 615 N CA -0.341 52.628 53.050 -0.135 0.000 0.903 615 N CB 0.670 39.059 38.487 -0.164 0.000 1.218 615 N HN 0.408 nan 8.380 nan 0.000 0.487 616 Y N 1.404 121.665 120.300 -0.064 0.000 2.356 616 Y HA 0.370 4.922 4.550 0.003 0.000 0.334 616 Y C -0.155 175.746 175.900 0.001 0.000 0.958 616 Y CA -0.812 57.278 58.100 -0.016 0.000 1.196 616 Y CB 1.264 39.697 38.460 -0.046 0.000 1.137 616 Y HN 0.505 nan 8.280 nan 0.000 0.485 617 E N 3.851 124.129 120.200 0.131 0.000 2.224 617 E HA 0.566 4.917 4.350 0.003 0.000 0.265 617 E C -1.597 174.989 176.600 -0.023 0.000 0.878 617 E CA -0.631 55.825 56.400 0.094 0.000 0.759 617 E CB 1.679 31.457 29.700 0.130 0.000 1.164 617 E HN 0.698 nan 8.360 nan 0.000 0.414 618 I N 3.346 123.894 120.570 -0.038 0.000 2.493 618 I HA 0.781 4.952 4.170 0.003 0.000 0.298 618 I C -0.121 175.811 176.117 -0.308 0.000 0.998 618 I CA -0.183 60.999 61.300 -0.197 0.000 1.137 618 I CB 1.564 39.538 38.000 -0.044 0.000 1.310 618 I HN 0.663 nan 8.210 nan 0.000 0.445 619 G N 6.292 114.708 108.800 -0.640 0.000 2.550 619 G HA2 0.476 4.438 3.960 0.003 0.000 0.293 619 G HA3 0.476 4.438 3.960 0.003 0.000 0.293 619 G C -2.199 172.648 174.900 -0.090 0.000 1.402 619 G CA -0.547 44.349 45.100 -0.340 0.000 0.784 619 G HN 0.640 nan 8.290 nan 0.000 0.482 620 I N -0.240 120.439 120.570 0.183 0.000 2.545 620 I HA 0.666 4.838 4.170 0.003 0.000 0.292 620 I C -0.995 175.322 176.117 0.334 0.000 1.040 620 I CA -0.929 60.519 61.300 0.247 0.000 1.068 620 I CB 1.913 39.973 38.000 0.101 0.000 1.251 620 I HN 0.364 nan 8.210 nan 0.000 0.424 621 K N 5.005 125.610 120.400 0.341 0.000 2.378 621 K HA 0.629 4.951 4.320 0.003 0.000 0.252 621 K C -0.687 176.049 176.600 0.227 0.000 0.931 621 K CA -0.812 55.630 56.287 0.258 0.000 0.794 621 K CB 2.222 34.806 32.500 0.139 0.000 1.181 621 K HN 0.742 nan 8.250 nan 0.000 0.425 622 G N 1.345 110.228 108.800 0.138 0.000 2.416 622 G HA2 0.422 4.383 3.960 0.003 0.000 0.329 622 G HA3 0.422 4.383 3.960 0.003 0.000 0.329 622 G C -1.327 173.378 174.900 -0.324 0.000 1.173 622 G CA -0.258 44.670 45.100 -0.286 0.000 0.929 622 G HN 0.592 nan 8.290 nan 0.000 0.475 623 E N 0.701 120.483 120.200 -0.696 0.000 2.246 623 E HA 0.593 4.944 4.350 0.003 0.000 0.266 623 E C -1.562 174.687 176.600 -0.585 0.000 0.880 623 E CA -0.714 55.451 56.400 -0.392 0.000 0.762 623 E CB 1.320 30.888 29.700 -0.221 0.000 1.180 623 E HN 0.463 nan 8.360 nan 0.000 0.416 624 Y N 2.696 122.933 120.300 -0.105 0.000 2.576 624 Y HA 0.439 4.991 4.550 0.003 0.000 0.346 624 Y C -0.175 175.688 175.900 -0.060 0.000 1.018 624 Y CA -1.814 56.230 58.100 -0.093 0.000 1.050 624 Y CB 1.134 39.536 38.460 -0.096 0.000 1.280 624 Y HN 0.494 nan 8.280 nan 0.000 0.474 625 L N 2.929 124.221 121.223 0.114 0.000 3.755 625 L HA -0.315 4.027 4.340 0.003 0.000 0.587 625 L C -0.360 176.531 176.870 0.034 0.000 1.235 625 L CA 0.740 55.614 54.840 0.056 0.000 0.876 625 L CB -1.267 40.820 42.059 0.048 0.000 1.431 625 L HN 0.827 nan 8.230 nan 0.000 0.840 626 D N -0.343 120.065 120.400 0.013 0.000 2.997 626 D HA -0.262 4.379 4.640 0.003 0.000 0.226 626 D C 1.290 177.593 176.300 0.006 0.000 1.189 626 D CA 1.899 55.900 54.000 0.002 0.000 0.834 626 D CB -0.967 39.836 40.800 0.006 0.000 1.105 626 D HN 1.179 nan 8.370 nan 0.000 0.415 627 G N -0.599 108.210 108.800 0.014 0.000 2.148 627 G HA2 -0.334 3.627 3.960 0.003 0.000 0.203 627 G HA3 -0.334 3.627 3.960 0.003 0.000 0.203 627 G C 0.878 175.798 174.900 0.034 0.000 0.993 627 G CA 0.417 45.528 45.100 0.019 0.000 0.661 627 G HN 0.434 nan 8.290 nan 0.000 0.518 628 R N -1.191 119.332 120.500 0.039 0.000 2.200 628 R HA 0.431 4.773 4.340 0.003 0.000 0.208 628 R C 0.772 177.092 176.300 0.032 0.000 1.033 628 R CA 0.928 57.047 56.100 0.032 0.000 1.000 628 R CB 0.178 30.491 30.300 0.022 0.000 0.906 628 R HN 0.425 nan 8.270 nan 0.000 0.462 629 L N 0.268 121.529 121.223 0.063 0.000 2.410 629 L HA 0.412 4.754 4.340 0.003 0.000 0.270 629 L C -1.695 175.278 176.870 0.172 0.000 0.983 629 L CA -0.541 54.338 54.840 0.064 0.000 0.822 629 L CB 2.169 44.213 42.059 -0.025 0.000 1.285 629 L HN -0.099 nan 8.230 nan 0.000 0.409 630 N N 1.284 120.060 118.700 0.127 0.000 2.284 630 N HA 0.797 5.539 4.740 0.003 0.000 0.300 630 N C -1.296 174.318 175.510 0.173 0.000 1.047 630 N CA -0.570 52.574 53.050 0.157 0.000 0.821 630 N CB 2.116 40.652 38.487 0.082 0.000 1.337 630 N HN 0.709 nan 8.380 nan 0.000 0.482 631 T N -1.770 112.941 114.554 0.262 0.000 2.908 631 T HA 0.834 5.185 4.350 0.003 0.000 0.290 631 T C -0.495 174.329 174.700 0.206 0.000 1.034 631 T CA -0.822 61.414 62.100 0.226 0.000 1.010 631 T CB 1.374 70.418 68.868 0.294 0.000 1.068 631 T HN 0.418 nan 8.240 nan 0.000 0.481 632 S N 1.581 117.393 115.700 0.186 0.000 2.564 632 S HA 0.766 5.238 4.470 0.003 0.000 0.274 632 S C -1.271 173.454 174.600 0.208 0.000 1.124 632 S CA -1.004 57.318 58.200 0.203 0.000 0.869 632 S CB 1.763 65.065 63.200 0.171 0.000 1.105 632 S HN 1.059 nan 8.310 nan 0.000 0.472 633 L N 1.660 123.019 121.223 0.227 0.000 2.438 633 L HA 0.855 5.197 4.340 0.003 0.000 0.270 633 L C -1.059 175.954 176.870 0.239 0.000 0.972 633 L CA -0.594 54.371 54.840 0.208 0.000 0.831 633 L CB 1.660 43.802 42.059 0.138 0.000 1.273 633 L HN 1.154 nan 8.230 nan 0.000 0.405 634 A N 3.747 126.738 122.820 0.285 0.000 2.414 634 A HA 0.604 4.926 4.320 0.003 0.000 0.306 634 A C -2.230 175.564 177.584 0.351 0.000 1.054 634 A CA -0.416 51.801 52.037 0.299 0.000 0.724 634 A CB 1.540 20.760 19.000 0.366 0.000 1.267 634 A HN 0.674 nan 8.150 nan 0.000 0.418 635 Y N 2.229 122.608 120.300 0.131 0.000 2.377 635 Y HA 0.713 5.264 4.550 0.003 0.000 0.339 635 Y C -0.951 175.014 175.900 0.109 0.000 1.011 635 Y CA -1.238 56.894 58.100 0.053 0.000 1.093 635 Y CB 1.188 39.641 38.460 -0.013 0.000 1.201 635 Y HN 0.822 nan 8.280 nan 0.000 0.455 636 F N 1.861 121.409 119.950 -0.670 0.000 2.662 636 F HA 0.764 5.293 4.527 0.003 0.000 0.312 636 F C -1.780 173.703 175.800 -0.529 0.000 1.113 636 F CA -1.346 56.399 58.000 -0.424 0.000 0.951 636 F CB 1.892 40.801 39.000 -0.152 0.000 1.344 636 F HN 0.453 nan 8.300 nan 0.000 0.462 637 E N 1.829 122.089 120.200 0.099 0.000 2.343 637 E HA 0.505 4.857 4.350 0.003 0.000 0.288 637 E C -1.910 174.862 176.600 0.287 0.000 0.907 637 E CA -0.511 55.950 56.400 0.103 0.000 0.792 637 E CB 2.187 31.875 29.700 -0.020 0.000 1.275 637 E HN 0.737 nan 8.360 nan 0.000 0.402 638 I N 3.938 124.719 120.570 0.353 0.000 2.321 638 I HA 0.256 4.428 4.170 0.003 0.000 0.291 638 I C -0.261 176.126 176.117 0.449 0.000 0.998 638 I CA -0.497 61.000 61.300 0.329 0.000 1.227 638 I CB 0.992 39.173 38.000 0.301 0.000 1.368 638 I HN 0.426 nan 8.210 nan 0.000 0.466 639 H N 6.120 125.304 119.070 0.190 0.000 2.641 639 H HA 0.249 4.807 4.556 0.003 0.000 0.295 639 H C -0.454 174.949 175.328 0.125 0.000 1.070 639 H CA -0.492 55.650 56.048 0.157 0.000 1.257 639 H CB 1.323 31.198 29.762 0.188 0.000 1.393 639 H HN 0.575 nan 8.280 nan 0.000 0.464 640 E N 4.045 124.375 120.200 0.217 0.000 2.242 640 E HA 0.111 4.462 4.350 0.003 0.000 0.275 640 E C -0.630 176.032 176.600 0.102 0.000 1.002 640 E CA -0.744 55.748 56.400 0.153 0.000 0.841 640 E CB 1.032 30.875 29.700 0.238 0.000 1.109 640 E HN 0.678 nan 8.360 nan 0.000 0.394 641 E N 3.392 123.635 120.200 0.073 0.000 2.367 641 E HA 0.241 4.592 4.350 0.003 0.000 0.273 641 E C -0.645 175.972 176.600 0.029 0.000 0.903 641 E CA -0.973 55.456 56.400 0.049 0.000 0.764 641 E CB 0.931 30.663 29.700 0.053 0.000 1.252 641 E HN 0.627 nan 8.360 nan 0.000 0.446 642 N N 0.806 119.516 118.700 0.016 0.000 2.738 642 N HA -0.199 4.543 4.740 0.003 0.000 0.249 642 N C -0.524 174.976 175.510 -0.017 0.000 1.047 642 N CA 0.824 53.873 53.050 -0.002 0.000 0.707 642 N CB -0.966 37.517 38.487 -0.006 0.000 0.937 642 N HN 0.603 nan 8.380 nan 0.000 0.545 643 R N 0.826 121.324 120.500 -0.004 0.000 2.248 643 R HA 0.417 4.758 4.340 0.003 0.000 0.328 643 R C 0.318 176.585 176.300 -0.056 0.000 1.067 643 R CA -0.125 55.964 56.100 -0.018 0.000 0.924 643 R CB 0.409 30.725 30.300 0.028 0.000 1.013 643 R HN 0.232 nan 8.270 nan 0.000 0.454 644 A N 4.548 127.273 122.820 -0.160 0.000 2.537 644 A HA 0.034 4.355 4.320 0.003 0.000 0.260 644 A C -0.281 177.283 177.584 -0.032 0.000 1.082 644 A CA 0.321 52.228 52.037 -0.217 0.000 0.765 644 A CB 0.193 18.701 19.000 -0.819 0.000 1.019 644 A HN 0.810 nan 8.150 nan 0.000 0.507 645 E N 0.813 121.080 120.200 0.111 0.000 2.340 645 E HA 0.266 4.618 4.350 0.003 0.000 0.273 645 E C 0.900 177.563 176.600 0.105 0.000 0.891 645 E CA -0.415 56.064 56.400 0.132 0.000 0.757 645 E CB 1.212 30.939 29.700 0.045 0.000 1.231 645 E HN 0.676 nan 8.360 nan 0.000 0.439 646 E N 2.397 122.581 120.200 -0.027 0.000 2.068 646 E HA -0.324 4.028 4.350 0.003 0.000 0.207 646 E C -0.398 175.981 176.600 -0.368 0.000 1.032 646 E CA 1.982 58.155 56.400 -0.378 0.000 0.839 646 E CB -0.009 29.555 29.700 -0.226 0.000 0.758 646 E HN 0.617 nan 8.360 nan 0.000 0.457 647 D N -1.861 118.440 120.400 -0.166 0.000 3.360 647 D HA -0.133 4.509 4.640 0.003 0.000 0.253 647 D C 0.187 176.434 176.300 -0.088 0.000 1.039 647 D CA 0.816 54.756 54.000 -0.101 0.000 0.980 647 D CB -1.223 39.526 40.800 -0.086 0.000 0.986 647 D HN 0.315 nan 8.370 nan 0.000 0.422 648 A N 1.769 124.553 122.820 -0.060 0.000 1.969 648 A HA -0.082 4.239 4.320 0.003 0.000 0.218 648 A C 2.238 179.811 177.584 -0.018 0.000 1.169 648 A CA 1.535 53.549 52.037 -0.039 0.000 0.635 648 A CB -0.187 18.802 19.000 -0.019 0.000 0.810 648 A HN 0.540 nan 8.150 nan 0.000 0.445 649 L N -1.652 119.572 121.223 0.002 0.000 2.046 649 L HA -0.135 4.206 4.340 0.003 0.000 0.208 649 L C 2.280 179.162 176.870 0.021 0.000 1.077 649 L CA 2.281 57.128 54.840 0.011 0.000 0.747 649 L CB -0.779 41.293 42.059 0.021 0.000 0.896 649 L HN 0.524 nan 8.230 nan 0.000 0.432 650 Y N 0.548 120.813 120.300 -0.057 0.000 2.133 650 Y HA -0.227 4.324 4.550 0.003 0.000 0.287 650 Y C 2.233 178.102 175.900 -0.052 0.000 1.134 650 Y CA 2.038 60.106 58.100 -0.053 0.000 1.133 650 Y CB -0.356 38.065 38.460 -0.065 0.000 0.987 650 Y HN 0.334 nan 8.280 nan 0.000 0.502 651 N N -0.042 118.606 118.700 -0.087 0.000 2.520 651 N HA -0.126 4.616 4.740 0.003 0.000 0.185 651 N C 1.872 177.321 175.510 -0.103 0.000 1.068 651 N CA 1.191 54.172 53.050 -0.116 0.000 0.911 651 N CB -0.508 37.936 38.487 -0.073 0.000 0.961 651 N HN 0.563 nan 8.380 nan 0.000 0.446 652 S N 0.245 115.882 115.700 -0.106 0.000 2.446 652 S HA -0.015 4.457 4.470 0.003 0.000 0.225 652 S C 0.647 175.187 174.600 -0.101 0.000 1.016 652 S CA 0.177 58.334 58.200 -0.072 0.000 0.943 652 S CB -0.082 63.093 63.200 -0.041 0.000 0.786 652 S HN 0.458 nan 8.310 nan 0.000 0.508 653 K N 0.958 121.257 120.400 -0.169 0.000 2.897 653 K HA 0.388 4.710 4.320 0.003 0.000 0.243 653 K C -3.395 173.004 176.600 -0.335 0.000 1.189 653 K CA -1.535 54.639 56.287 -0.188 0.000 1.032 653 K CB 0.930 33.368 32.500 -0.104 0.000 1.302 653 K HN -0.002 nan 8.250 nan 0.000 0.568 654 P HA -0.075 nan 4.420 nan 0.000 0.266 654 P C 0.239 177.344 177.300 -0.325 0.000 1.193 654 P CA 0.264 62.815 63.100 -0.916 0.000 0.770 654 P CB 1.055 32.427 31.700 -0.548 0.000 0.836 655 T N -2.650 111.859 114.554 -0.075 0.000 2.975 655 T HA 0.082 4.434 4.350 0.003 0.000 0.257 655 T C 0.529 175.318 174.700 0.149 0.000 1.003 655 T CA -0.105 62.040 62.100 0.075 0.000 0.932 655 T CB -0.228 68.701 68.868 0.101 0.000 1.087 655 T HN 0.336 nan 8.240 nan 0.000 0.512 656 N N 2.448 121.318 118.700 0.283 0.000 2.511 656 N HA 0.410 5.152 4.740 0.003 0.000 0.249 656 N C -2.324 173.302 175.510 0.193 0.000 0.971 656 N CA -2.548 50.630 53.050 0.213 0.000 0.938 656 N CB 1.924 40.516 38.487 0.176 0.000 1.131 656 N HN -0.136 nan 8.380 nan 0.000 0.505 657 P HA -0.071 nan 4.420 nan 0.000 0.221 657 P C 0.890 178.252 177.300 0.103 0.000 1.145 657 P CA 0.843 64.002 63.100 0.099 0.000 0.795 657 P CB 0.214 31.956 31.700 0.070 0.000 0.775 658 A N -0.683 122.197 122.820 0.100 0.000 1.917 658 A HA -0.147 4.174 4.320 0.003 0.000 0.219 658 A C 1.316 178.971 177.584 0.119 0.000 1.182 658 A CA 1.299 53.392 52.037 0.094 0.000 0.633 658 A CB -1.031 18.015 19.000 0.078 0.000 0.819 658 A HN 0.309 nan 8.150 nan 0.000 0.448 659 I N -1.626 119.035 120.570 0.153 0.000 2.497 659 I HA 0.250 4.422 4.170 0.003 0.000 0.284 659 I C 0.536 176.832 176.117 0.298 0.000 1.060 659 I CA -0.212 61.204 61.300 0.193 0.000 1.071 659 I CB 2.016 40.102 38.000 0.144 0.000 1.216 659 I HN 0.063 nan 8.210 nan 0.000 0.442 660 T N 5.910 120.623 114.554 0.264 0.000 3.051 660 T HA 0.073 4.425 4.350 0.003 0.000 0.255 660 T C -0.602 174.296 174.700 0.331 0.000 1.085 660 T CA 0.929 63.178 62.100 0.248 0.000 1.109 660 T CB -0.131 68.830 68.868 0.155 0.000 0.921 660 T HN 0.458 nan 8.240 nan 0.000 0.488 661 Y N 1.714 122.129 120.300 0.190 0.000 2.333 661 Y HA 0.617 5.169 4.550 0.003 0.000 0.324 661 Y C -0.569 175.411 175.900 0.134 0.000 1.033 661 Y CA -1.506 56.675 58.100 0.134 0.000 1.224 661 Y CB 0.480 38.989 38.460 0.080 0.000 1.120 661 Y HN 0.071 nan 8.280 nan 0.000 0.457 662 A N 4.338 127.027 122.820 -0.217 0.000 2.313 662 A HA 0.834 5.155 4.320 0.003 0.000 0.323 662 A C -1.931 175.418 177.584 -0.392 0.000 1.133 662 A CA -0.433 51.524 52.037 -0.133 0.000 0.847 662 A CB 0.923 19.774 19.000 -0.248 0.000 1.308 662 A HN 0.696 nan 8.150 nan 0.000 0.475 663 Y N -0.282 119.987 120.300 -0.052 0.000 2.659 663 Y HA 0.627 5.179 4.550 0.003 0.000 0.333 663 Y C 0.310 176.186 175.900 -0.040 0.000 1.064 663 Y CA -0.579 57.512 58.100 -0.015 0.000 1.141 663 Y CB 1.988 40.517 38.460 0.115 0.000 1.316 663 Y HN 0.750 nan 8.280 nan 0.000 0.509 664 K N -0.536 119.940 120.400 0.126 0.000 2.532 664 K HA 0.759 5.081 4.320 0.003 0.000 0.265 664 K C -0.851 175.775 176.600 0.045 0.000 0.948 664 K CA -1.178 55.141 56.287 0.052 0.000 0.842 664 K CB 1.984 34.489 32.500 0.009 0.000 1.392 664 K HN 0.768 nan 8.250 nan 0.000 0.436 665 G N 3.304 112.116 108.800 0.020 0.000 2.351 665 G HA2 0.455 4.417 3.960 0.003 0.000 0.287 665 G HA3 0.455 4.417 3.960 0.003 0.000 0.287 665 G C 0.044 174.947 174.900 0.006 0.000 1.159 665 G CA -0.840 44.263 45.100 0.005 0.000 0.929 665 G HN 0.688 nan 8.290 nan 0.000 0.435 666 I N -0.885 119.688 120.570 0.005 0.000 2.707 666 I HA 0.680 4.852 4.170 0.003 0.000 0.309 666 I C -0.152 175.972 176.117 0.011 0.000 1.001 666 I CA -1.409 59.894 61.300 0.005 0.000 1.129 666 I CB 2.026 40.027 38.000 0.002 0.000 1.308 666 I HN 0.177 nan 8.210 nan 0.000 0.466 667 K N 2.649 123.054 120.400 0.008 0.000 2.126 667 K HA 0.732 5.054 4.320 0.003 0.000 0.257 667 K C -0.520 176.086 176.600 0.010 0.000 1.007 667 K CA -0.521 55.773 56.287 0.012 0.000 0.928 667 K CB 1.360 33.856 32.500 -0.006 0.000 1.013 667 K HN 0.819 nan 8.250 nan 0.000 0.473 668 A N 1.671 124.509 122.820 0.029 0.000 2.587 668 A HA 0.548 4.870 4.320 0.003 0.000 0.293 668 A C -1.534 176.068 177.584 0.030 0.000 1.087 668 A CA -0.731 51.316 52.037 0.018 0.000 0.692 668 A CB 1.589 20.606 19.000 0.027 0.000 1.291 668 A HN 0.621 nan 8.150 nan 0.000 0.407 669 K N 0.679 121.077 120.400 -0.003 0.000 2.471 669 K HA 0.583 4.905 4.320 0.003 0.000 0.252 669 K C -1.237 175.392 176.600 0.049 0.000 0.938 669 K CA -0.244 56.049 56.287 0.011 0.000 0.796 669 K CB 1.812 34.247 32.500 -0.110 0.000 1.161 669 K HN 0.697 nan 8.250 nan 0.000 0.425 670 T N 3.770 118.408 114.554 0.141 0.000 2.767 670 T HA 0.294 4.645 4.350 0.003 0.000 0.288 670 T C -0.647 174.123 174.700 0.116 0.000 0.963 670 T CA -0.386 61.785 62.100 0.119 0.000 1.019 670 T CB 0.774 69.776 68.868 0.223 0.000 0.923 670 T HN 0.365 nan 8.240 nan 0.000 0.468 671 K N 1.867 122.280 120.400 0.022 0.000 2.323 671 K HA 0.721 5.043 4.320 0.003 0.000 0.259 671 K C 0.083 176.579 176.600 -0.172 0.000 0.947 671 K CA -0.545 55.714 56.287 -0.047 0.000 0.819 671 K CB 1.917 34.460 32.500 0.073 0.000 1.109 671 K HN 0.837 nan 8.250 nan 0.000 0.429 672 G N 1.543 110.007 108.800 -0.560 0.000 2.441 672 G HA2 0.425 4.387 3.960 0.003 0.000 0.294 672 G HA3 0.425 4.387 3.960 0.003 0.000 0.294 672 G C -2.182 172.120 174.900 -0.997 0.000 1.393 672 G CA -0.781 43.925 45.100 -0.656 0.000 0.796 672 G HN 0.512 nan 8.290 nan 0.000 0.494 673 Y N -1.732 118.368 120.300 -0.334 0.000 2.625 673 Y HA 0.885 5.436 4.550 0.003 0.000 0.338 673 Y C -0.773 175.318 175.900 0.319 0.000 1.123 673 Y CA -1.295 56.811 58.100 0.009 0.000 1.046 673 Y CB 2.300 40.867 38.460 0.179 0.000 1.299 673 Y HN 0.742 nan 8.280 nan 0.000 0.464 674 E N 1.416 121.945 120.200 0.549 0.000 2.343 674 E HA 0.681 5.033 4.350 0.003 0.000 0.288 674 E C -1.990 174.828 176.600 0.364 0.000 0.907 674 E CA -0.741 55.919 56.400 0.432 0.000 0.792 674 E CB 1.623 31.546 29.700 0.372 0.000 1.275 674 E HN 1.097 nan 8.360 nan 0.000 0.402 675 A N 4.356 127.384 122.820 0.347 0.000 2.330 675 A HA 0.735 5.056 4.320 0.003 0.000 0.327 675 A C -0.736 176.966 177.584 0.198 0.000 1.155 675 A CA -0.531 51.656 52.037 0.251 0.000 0.803 675 A CB 0.960 20.088 19.000 0.214 0.000 1.208 675 A HN 0.671 nan 8.150 nan 0.000 0.477 676 E N 1.197 121.490 120.200 0.156 0.000 2.429 676 E HA 0.748 5.100 4.350 0.003 0.000 0.276 676 E C -1.509 175.150 176.600 0.098 0.000 0.953 676 E CA -0.727 55.743 56.400 0.116 0.000 0.787 676 E CB 2.089 31.845 29.700 0.093 0.000 1.307 676 E HN 0.584 nan 8.360 nan 0.000 0.458 677 I N 0.979 121.591 120.570 0.071 0.000 2.656 677 I HA 0.466 4.637 4.170 0.003 0.000 0.292 677 I C -1.782 174.359 176.117 0.041 0.000 1.144 677 I CA -0.283 61.044 61.300 0.046 0.000 1.038 677 I CB 1.941 39.941 38.000 0.000 0.000 1.244 677 I HN 0.813 nan 8.210 nan 0.000 0.420 678 S N 4.878 120.603 115.700 0.041 0.000 2.546 678 S HA 1.007 5.479 4.470 0.003 0.000 0.272 678 S C -0.396 174.226 174.600 0.037 0.000 1.140 678 S CA -0.005 58.231 58.200 0.060 0.000 0.920 678 S CB 1.692 64.942 63.200 0.085 0.000 1.083 678 S HN 1.644 nan 8.310 nan 0.000 0.476 679 G N 1.599 110.418 108.800 0.031 0.000 2.255 679 G HA2 0.070 4.032 3.960 0.003 0.000 0.216 679 G HA3 0.070 4.032 3.960 0.003 0.000 0.216 679 G C -1.154 173.689 174.900 -0.094 0.000 1.307 679 G CA -0.384 44.715 45.100 -0.001 0.000 1.162 679 G HN 1.041 nan 8.290 nan 0.000 0.494 680 E N 0.189 120.338 120.200 -0.085 0.000 2.180 680 E HA 0.442 4.794 4.350 0.003 0.000 0.283 680 E C 0.703 177.196 176.600 -0.177 0.000 1.061 680 E CA -0.575 55.761 56.400 -0.106 0.000 0.861 680 E CB 0.820 30.494 29.700 -0.044 0.000 1.056 680 E HN 0.355 nan 8.360 nan 0.000 0.407 681 L N 4.354 125.406 121.223 -0.285 0.000 2.354 681 L HA 0.380 4.722 4.340 0.003 0.000 0.212 681 L C 0.079 176.823 176.870 -0.210 0.000 1.091 681 L CA 0.931 55.503 54.840 -0.447 0.000 0.828 681 L CB 0.215 41.640 42.059 -1.056 0.000 0.973 681 L HN 0.649 nan 8.230 nan 0.000 0.461 682 A N -2.827 119.997 122.820 0.007 0.000 2.566 682 A HA 0.554 4.876 4.320 0.003 0.000 0.290 682 A C -2.216 175.476 177.584 0.180 0.000 1.071 682 A CA -0.624 51.506 52.037 0.155 0.000 0.658 682 A CB -0.181 19.028 19.000 0.348 0.000 1.285 682 A HN -0.144 nan 8.150 nan 0.000 0.427 683 P HA -0.209 nan 4.420 nan 0.000 0.219 683 P C 1.193 178.553 177.300 0.099 0.000 1.159 683 P CA 2.818 65.979 63.100 0.101 0.000 0.944 683 P CB 0.148 31.899 31.700 0.084 0.000 0.792 684 G N -3.602 105.278 108.800 0.133 0.000 3.702 684 G HA2 0.158 4.119 3.960 0.003 0.000 0.288 684 G HA3 0.158 4.119 3.960 0.003 0.000 0.288 684 G C -1.112 173.908 174.900 0.200 0.000 1.193 684 G CA -0.150 44.976 45.100 0.043 0.000 0.952 684 G HN 0.139 nan 8.290 nan 0.000 0.544 685 W N 1.665 122.997 121.300 0.052 0.000 2.463 685 W HA 0.559 5.220 4.660 0.003 0.000 0.316 685 W C -0.888 175.587 176.519 -0.073 0.000 1.004 685 W CA -1.541 55.851 57.345 0.078 0.000 1.309 685 W CB 1.120 30.627 29.460 0.079 0.000 1.288 685 W HN -0.071 nan 8.180 nan 0.000 0.423 686 Q N 3.996 123.823 119.800 0.044 0.000 2.306 686 Q HA 0.671 5.013 4.340 0.003 0.000 0.265 686 Q C -0.406 175.447 176.000 -0.244 0.000 1.022 686 Q CA -0.717 54.887 55.803 -0.332 0.000 0.853 686 Q CB 2.768 30.987 28.738 -0.865 0.000 1.327 686 Q HN 0.395 nan 8.270 nan 0.000 0.449 687 V N -0.674 119.149 119.914 -0.152 0.000 3.102 687 V HA 0.708 4.829 4.120 0.003 0.000 0.312 687 V C -0.908 175.347 176.094 0.267 0.000 1.135 687 V CA -1.033 61.318 62.300 0.084 0.000 1.022 687 V CB 2.169 33.951 31.823 -0.069 0.000 1.056 687 V HN 0.787 nan 8.190 nan 0.000 0.436 688 Q N 1.045 121.016 119.800 0.285 0.000 2.263 688 Q HA 0.798 5.140 4.340 0.003 0.000 0.262 688 Q C -1.282 174.794 176.000 0.126 0.000 0.984 688 Q CA -0.295 55.618 55.803 0.184 0.000 0.813 688 Q CB 1.987 30.829 28.738 0.174 0.000 1.299 688 Q HN 1.551 nan 8.270 nan 0.000 0.428 689 A N 2.185 125.047 122.820 0.070 0.000 2.556 689 A HA 1.030 5.352 4.320 0.003 0.000 0.294 689 A C -0.851 176.768 177.584 0.058 0.000 1.091 689 A CA -0.168 51.891 52.037 0.038 0.000 0.704 689 A CB 2.086 21.096 19.000 0.017 0.000 1.300 689 A HN 0.850 nan 8.150 nan 0.000 0.406 690 G N -1.066 107.772 108.800 0.063 0.000 2.698 690 G HA2 0.560 4.522 3.960 0.003 0.000 0.293 690 G HA3 0.560 4.522 3.960 0.003 0.000 0.293 690 G C -2.203 172.788 174.900 0.152 0.000 1.437 690 G CA -0.380 44.781 45.100 0.102 0.000 0.852 690 G HN 1.165 nan 8.290 nan 0.000 0.499 691 Y N 0.429 120.770 120.300 0.067 0.000 2.425 691 Y HA 0.730 5.281 4.550 0.003 0.000 0.344 691 Y C -0.463 175.493 175.900 0.094 0.000 0.969 691 Y CA -0.475 57.674 58.100 0.081 0.000 1.052 691 Y CB 2.613 41.137 38.460 0.107 0.000 1.215 691 Y HN 0.588 nan 8.280 nan 0.000 0.451 692 T N 4.830 119.141 114.554 -0.406 0.000 2.991 692 T HA 0.245 4.596 4.350 0.003 0.000 0.303 692 T C -1.963 172.536 174.700 -0.334 0.000 1.015 692 T CA -0.613 61.376 62.100 -0.185 0.000 1.007 692 T CB 0.801 69.598 68.868 -0.118 0.000 1.034 692 T HN 0.683 nan 8.240 nan 0.000 0.446 693 H N 2.299 121.142 119.070 -0.377 0.000 2.495 693 H HA 0.733 5.291 4.556 0.003 0.000 0.348 693 H C -0.673 174.484 175.328 -0.285 0.000 1.113 693 H CA -0.643 55.139 56.048 -0.444 0.000 1.195 693 H CB 0.991 30.246 29.762 -0.846 0.000 1.521 693 H HN 0.639 nan 8.280 nan 0.000 0.509 694 K N 4.025 123.948 120.400 -0.795 0.000 2.532 694 K HA 0.569 4.890 4.320 0.003 0.000 0.265 694 K C -1.968 174.300 176.600 -0.553 0.000 0.948 694 K CA -0.706 55.268 56.287 -0.520 0.000 0.842 694 K CB 1.507 33.884 32.500 -0.205 0.000 1.392 694 K HN 0.519 nan 8.250 nan 0.000 0.436 695 I N 2.776 123.159 120.570 -0.311 0.000 2.586 695 I HA 0.416 4.588 4.170 0.003 0.000 0.288 695 I C -1.216 174.829 176.117 -0.121 0.000 1.147 695 I CA -0.918 60.269 61.300 -0.189 0.000 1.047 695 I CB 1.912 39.856 38.000 -0.094 0.000 1.244 695 I HN 0.741 nan 8.210 nan 0.000 0.429 696 I N 6.484 126.964 120.570 -0.149 0.000 2.406 696 I HA 0.567 4.738 4.170 0.003 0.000 0.290 696 I C -0.922 175.124 176.117 -0.118 0.000 0.999 696 I CA -0.376 60.842 61.300 -0.137 0.000 1.124 696 I CB 1.004 38.857 38.000 -0.245 0.000 1.289 696 I HN 0.665 nan 8.210 nan 0.000 0.441 697 R N 4.852 125.308 120.500 -0.074 0.000 2.750 697 R HA 0.446 4.788 4.340 0.003 0.000 0.281 697 R C -1.109 175.162 176.300 -0.049 0.000 0.972 697 R CA -1.077 54.991 56.100 -0.054 0.000 0.912 697 R CB 1.253 31.536 30.300 -0.029 0.000 1.187 697 R HN 0.495 nan 8.270 nan 0.000 0.464 698 D N 1.491 121.866 120.400 -0.042 0.000 2.515 698 D HA -0.119 4.522 4.640 0.003 0.000 0.230 698 D C 0.938 177.220 176.300 -0.030 0.000 1.181 698 D CA 0.611 54.593 54.000 -0.031 0.000 0.875 698 D CB 0.459 41.243 40.800 -0.026 0.000 1.213 698 D HN 0.524 nan 8.370 nan 0.000 0.478 699 D N 0.318 120.702 120.400 -0.026 0.000 2.370 699 D HA -0.251 4.391 4.640 0.003 0.000 0.190 699 D C 1.710 177.996 176.300 -0.023 0.000 1.019 699 D CA 2.355 56.341 54.000 -0.025 0.000 0.869 699 D CB -0.314 40.476 40.800 -0.016 0.000 0.944 699 D HN 0.429 nan 8.370 nan 0.000 0.456 700 S N -1.685 114.003 115.700 -0.020 0.000 2.561 700 S HA 0.192 4.664 4.470 0.003 0.000 0.225 700 S C 1.684 176.274 174.600 -0.017 0.000 0.977 700 S CA 1.158 59.347 58.200 -0.018 0.000 0.926 700 S CB 0.435 63.624 63.200 -0.018 0.000 0.769 700 S HN 0.534 nan 8.310 nan 0.000 0.533 701 G N 1.352 110.141 108.800 -0.018 0.000 2.175 701 G HA2 -0.306 3.655 3.960 0.003 0.000 0.244 701 G HA3 -0.306 3.655 3.960 0.003 0.000 0.244 701 G C -0.051 174.844 174.900 -0.009 0.000 0.982 701 G CA 0.186 45.278 45.100 -0.014 0.000 0.641 701 G HN 0.975 nan 8.290 nan 0.000 0.527 702 K N 1.059 121.451 120.400 -0.013 0.000 2.270 702 K HA 0.592 4.913 4.320 0.003 0.000 0.276 702 K C 0.402 176.998 176.600 -0.007 0.000 1.023 702 K CA -0.547 55.736 56.287 -0.006 0.000 0.955 702 K CB 0.786 33.276 32.500 -0.016 0.000 0.975 702 K HN 0.138 nan 8.250 nan 0.000 0.471 703 K N 2.071 122.484 120.400 0.022 0.000 2.326 703 K HA 0.193 4.514 4.320 0.003 0.000 0.275 703 K C -0.731 175.844 176.600 -0.042 0.000 1.018 703 K CA -0.516 55.777 56.287 0.010 0.000 0.962 703 K CB 1.299 33.865 32.500 0.109 0.000 0.953 703 K HN 0.361 nan 8.250 nan 0.000 0.475 704 V N 1.085 120.930 119.914 -0.115 0.000 3.102 704 V HA 0.104 4.226 4.120 0.003 0.000 0.312 704 V C -0.295 175.652 176.094 -0.244 0.000 1.135 704 V CA -0.702 61.507 62.300 -0.152 0.000 1.022 704 V CB 2.079 33.817 31.823 -0.140 0.000 1.056 704 V HN 0.972 nan 8.190 nan 0.000 0.436 705 S N 1.055 116.617 115.700 -0.230 0.000 3.491 705 S HA -0.196 4.276 4.470 0.003 0.000 0.371 705 S C 1.433 175.768 174.600 -0.442 0.000 0.980 705 S CA 1.106 59.126 58.200 -0.301 0.000 1.204 705 S CB -0.968 61.995 63.200 -0.396 0.000 0.915 705 S HN 1.251 nan 8.310 nan 0.000 0.482 706 T N -2.615 111.659 114.554 -0.467 0.000 3.007 706 T HA -0.108 4.244 4.350 0.003 0.000 0.270 706 T C 1.247 175.474 174.700 -0.789 0.000 1.107 706 T CA 0.829 62.394 62.100 -0.893 0.000 1.118 706 T CB -0.305 67.789 68.868 -1.290 0.000 0.889 706 T HN 0.766 nan 8.240 nan 0.000 0.506 707 W N 1.948 122.893 121.300 -0.591 0.000 2.467 707 W HA 0.157 4.818 4.660 0.003 0.000 0.275 707 W C 0.723 176.973 176.519 -0.449 0.000 1.239 707 W CA 0.244 57.353 57.345 -0.392 0.000 1.266 707 W CB 0.093 29.458 29.460 -0.159 0.000 1.112 707 W HN 0.349 nan 8.180 nan 0.000 0.576 708 E N 2.625 122.363 120.200 -0.769 0.000 2.290 708 E HA 0.069 4.421 4.350 0.003 0.000 0.277 708 E C -2.141 174.068 176.600 -0.651 0.000 1.035 708 E CA -2.039 53.827 56.400 -0.889 0.000 0.873 708 E CB 0.927 29.906 29.700 -1.202 0.000 1.029 708 E HN -0.187 nan 8.360 nan 0.000 0.419 709 P HA -0.025 nan 4.420 nan 0.000 0.271 709 P C -0.204 176.856 177.300 -0.401 0.000 1.218 709 P CA 0.244 63.062 63.100 -0.470 0.000 0.780 709 P CB 0.793 32.190 31.700 -0.504 0.000 0.901 710 Q N 0.205 119.823 119.800 -0.302 0.000 2.291 710 Q HA -0.024 4.318 4.340 0.003 0.000 0.205 710 Q C -0.007 175.837 176.000 -0.260 0.000 0.970 710 Q CA 1.139 56.773 55.803 -0.281 0.000 0.876 710 Q CB 0.117 28.771 28.738 -0.140 0.000 0.935 710 Q HN 0.558 nan 8.270 nan 0.000 0.455 711 D N 0.277 120.540 120.400 -0.227 0.000 2.780 711 D HA 0.191 4.833 4.640 0.003 0.000 0.242 711 D C -0.769 175.288 176.300 -0.405 0.000 1.135 711 D CA -0.230 53.653 54.000 -0.196 0.000 0.859 711 D CB 1.758 42.649 40.800 0.153 0.000 1.530 711 D HN 0.073 nan 8.370 nan 0.000 0.493 712 Q N 0.573 120.075 119.800 -0.497 0.000 2.462 712 Q HA 0.720 5.061 4.340 0.003 0.000 0.285 712 Q C -1.912 173.834 176.000 -0.423 0.000 1.035 712 Q CA -1.118 54.424 55.803 -0.434 0.000 0.799 712 Q CB 2.695 31.201 28.738 -0.387 0.000 1.452 712 Q HN 0.318 nan 8.270 nan 0.000 0.404 713 L N 0.701 121.827 121.223 -0.161 0.000 2.436 713 L HA 0.735 5.076 4.340 0.003 0.000 0.268 713 L C -1.701 175.131 176.870 -0.063 0.000 0.974 713 L CA 0.034 54.864 54.840 -0.016 0.000 0.826 713 L CB 2.751 44.902 42.059 0.153 0.000 1.291 713 L HN 0.824 nan 8.230 nan 0.000 0.406 714 S N 5.120 120.786 115.700 -0.057 0.000 2.536 714 S HA 0.842 5.314 4.470 0.003 0.000 0.287 714 S C -1.390 173.087 174.600 -0.205 0.000 1.101 714 S CA -0.571 57.533 58.200 -0.160 0.000 0.950 714 S CB 1.898 65.056 63.200 -0.070 0.000 1.056 714 S HN 0.780 nan 8.310 nan 0.000 0.481 715 L N 2.664 123.599 121.223 -0.479 0.000 2.493 715 L HA 0.707 5.049 4.340 0.003 0.000 0.265 715 L C -2.340 174.094 176.870 -0.727 0.000 0.954 715 L CA -0.506 54.115 54.840 -0.365 0.000 0.844 715 L CB 1.260 43.245 42.059 -0.124 0.000 1.302 715 L HN 0.735 nan 8.230 nan 0.000 0.405 716 Y N 2.654 122.949 120.300 -0.010 0.000 2.421 716 Y HA 0.735 5.287 4.550 0.003 0.000 0.339 716 Y C 0.029 176.069 175.900 0.233 0.000 0.996 716 Y CA -0.599 57.488 58.100 -0.020 0.000 1.046 716 Y CB 2.585 40.817 38.460 -0.380 0.000 1.226 716 Y HN 0.586 nan 8.280 nan 0.000 0.445 717 T N 1.702 116.589 114.554 0.554 0.000 2.868 717 T HA 0.753 5.104 4.350 0.003 0.000 0.306 717 T C -1.308 173.747 174.700 0.592 0.000 1.224 717 T CA -0.557 61.864 62.100 0.534 0.000 1.012 717 T CB 1.100 70.231 68.868 0.438 0.000 1.221 717 T HN 0.754 nan 8.240 nan 0.000 0.499 718 S N 2.377 118.348 115.700 0.453 0.000 2.588 718 S HA 0.783 5.255 4.470 0.003 0.000 0.275 718 S C -1.945 172.826 174.600 0.285 0.000 1.130 718 S CA -0.758 57.635 58.200 0.322 0.000 0.855 718 S CB 1.908 65.282 63.200 0.290 0.000 1.116 718 S HN 0.797 nan 8.310 nan 0.000 0.472 719 Y N 1.054 121.325 120.300 -0.048 0.000 2.386 719 Y HA 0.587 5.138 4.550 0.003 0.000 0.334 719 Y C -0.988 174.758 175.900 -0.257 0.000 1.002 719 Y CA -0.895 57.062 58.100 -0.238 0.000 1.068 719 Y CB 1.733 39.852 38.460 -0.569 0.000 1.203 719 Y HN 0.801 nan 8.280 nan 0.000 0.443 720 K N 7.352 127.301 120.400 -0.752 0.000 2.354 720 K HA 0.256 4.578 4.320 0.003 0.000 0.257 720 K C -1.003 175.081 176.600 -0.860 0.000 1.062 720 K CA -0.396 55.561 56.287 -0.549 0.000 0.971 720 K CB -0.038 32.302 32.500 -0.267 0.000 1.305 720 K HN 0.638 nan 8.250 nan 0.000 0.449 721 F N 1.842 121.377 119.950 -0.692 0.000 2.628 721 F HA -0.045 4.484 4.527 0.003 0.000 0.346 721 F C 1.469 177.096 175.800 -0.288 0.000 1.188 721 F CA 0.841 58.547 58.000 -0.491 0.000 1.376 721 F CB 0.396 39.271 39.000 -0.209 0.000 1.104 721 F HN 0.148 nan 8.300 nan 0.000 0.616 722 K N 0.600 121.023 120.400 0.038 0.000 2.221 722 K HA 0.567 4.889 4.320 0.003 0.000 0.243 722 K C 0.505 177.133 176.600 0.048 0.000 0.968 722 K CA 0.049 56.347 56.287 0.018 0.000 0.846 722 K CB 1.770 34.280 32.500 0.017 0.000 1.141 722 K HN 0.797 nan 8.250 nan 0.000 0.434 723 G N 1.090 109.902 108.800 0.019 0.000 2.514 723 G HA2 -0.388 3.573 3.960 0.003 0.000 0.265 723 G HA3 -0.388 3.573 3.960 0.003 0.000 0.265 723 G C 0.829 175.731 174.900 0.005 0.000 1.150 723 G CA 0.368 45.477 45.100 0.015 0.000 0.959 723 G HN 0.684 nan 8.290 nan 0.000 0.556 724 A N -0.424 122.398 122.820 0.004 0.000 1.940 724 A HA 0.229 4.551 4.320 0.003 0.000 0.219 724 A C 2.220 179.796 177.584 -0.012 0.000 1.176 724 A CA 2.212 54.246 52.037 -0.004 0.000 0.631 724 A CB -0.415 18.580 19.000 -0.008 0.000 0.814 724 A HN 1.151 nan 8.150 nan 0.000 0.446 725 L N 0.684 121.887 121.223 -0.033 0.000 2.851 725 L HA 0.113 4.455 4.340 0.003 0.000 0.237 725 L C 0.612 177.463 176.870 -0.033 0.000 1.257 725 L CA 0.196 54.995 54.840 -0.068 0.000 1.061 725 L CB -0.181 41.711 42.059 -0.278 0.000 1.372 725 L HN 0.442 nan 8.230 nan 0.000 0.493 726 D N -1.053 119.325 120.400 -0.037 0.000 2.378 726 D HA -0.150 4.492 4.640 0.003 0.000 0.227 726 D C 1.385 177.603 176.300 -0.137 0.000 1.012 726 D CA 0.724 54.690 54.000 -0.056 0.000 0.905 726 D CB 0.174 40.947 40.800 -0.046 0.000 0.895 726 D HN 0.203 nan 8.370 nan 0.000 0.532 727 K N -0.958 119.290 120.400 -0.254 0.000 2.373 727 K HA 0.212 4.534 4.320 0.003 0.000 0.200 727 K C -0.183 176.031 176.600 -0.642 0.000 1.054 727 K CA -0.525 55.452 56.287 -0.516 0.000 1.065 727 K CB 0.667 32.731 32.500 -0.727 0.000 0.886 727 K HN 0.077 nan 8.250 nan 0.000 0.546 728 L N 1.349 122.400 121.223 -0.286 0.000 2.292 728 L HA 0.282 4.624 4.340 0.003 0.000 0.284 728 L C -0.861 176.083 176.870 0.124 0.000 1.065 728 L CA 0.564 55.413 54.840 0.016 0.000 0.806 728 L CB 1.432 43.562 42.059 0.117 0.000 1.175 728 L HN -0.125 nan 8.230 nan 0.000 0.431 729 T N 4.538 119.155 114.554 0.104 0.000 2.824 729 T HA 0.644 4.996 4.350 0.003 0.000 0.282 729 T C -0.739 174.039 174.700 0.131 0.000 0.993 729 T CA -0.390 61.760 62.100 0.083 0.000 0.967 729 T CB 1.589 70.459 68.868 0.003 0.000 0.960 729 T HN 0.394 nan 8.240 nan 0.000 0.441 730 V N 2.020 122.029 119.914 0.158 0.000 2.864 730 V HA 0.994 5.115 4.120 0.003 0.000 0.314 730 V C 0.408 176.566 176.094 0.107 0.000 1.073 730 V CA -0.212 62.184 62.300 0.161 0.000 0.956 730 V CB 2.109 34.116 31.823 0.306 0.000 1.023 730 V HN 1.121 nan 8.190 nan 0.000 0.435 731 G N 1.157 110.009 108.800 0.088 0.000 2.550 731 G HA2 0.799 4.761 3.960 0.003 0.000 0.293 731 G HA3 0.799 4.761 3.960 0.003 0.000 0.293 731 G C -0.670 174.350 174.900 0.199 0.000 1.402 731 G CA 0.119 45.312 45.100 0.155 0.000 0.784 731 G HN 1.293 nan 8.290 nan 0.000 0.482 732 G N -2.261 106.785 108.800 0.410 0.000 2.377 732 G HA2 0.896 4.857 3.960 0.003 0.000 0.302 732 G HA3 0.896 4.857 3.960 0.003 0.000 0.302 732 G C -0.499 174.724 174.900 0.537 0.000 1.296 732 G CA 0.451 45.830 45.100 0.465 0.000 0.834 732 G HN 2.099 nan 8.290 nan 0.000 0.491 733 G N -1.958 107.059 108.800 0.362 0.000 2.523 733 G HA2 0.877 4.838 3.960 0.003 0.000 0.291 733 G HA3 0.877 4.838 3.960 0.003 0.000 0.291 733 G C -1.332 173.554 174.900 -0.024 0.000 1.450 733 G CA 0.455 45.605 45.100 0.084 0.000 0.790 733 G HN 2.120 nan 8.290 nan 0.000 0.496 734 A N 0.145 122.783 122.820 -0.303 0.000 2.488 734 A HA 0.862 5.184 4.320 0.003 0.000 0.295 734 A C -0.631 176.876 177.584 -0.128 0.000 1.045 734 A CA -0.567 51.456 52.037 -0.024 0.000 0.703 734 A CB 1.868 20.961 19.000 0.156 0.000 1.271 734 A HN 1.000 nan 8.150 nan 0.000 0.400 735 R N 1.437 121.946 120.500 0.014 0.000 2.589 735 R HA 0.634 4.975 4.340 0.003 0.000 0.293 735 R C -1.665 174.589 176.300 -0.076 0.000 0.963 735 R CA -0.464 55.596 56.100 -0.067 0.000 0.905 735 R CB 1.359 31.601 30.300 -0.097 0.000 1.144 735 R HN 0.828 nan 8.270 nan 0.000 0.459 736 W N 4.979 125.953 121.300 -0.544 0.000 2.819 736 W HA 0.311 4.973 4.660 0.003 0.000 0.337 736 W C -1.427 174.638 176.519 -0.756 0.000 1.077 736 W CA -0.450 56.307 57.345 -0.981 0.000 1.226 736 W CB 1.474 29.925 29.460 -1.681 0.000 1.419 736 W HN 0.652 nan 8.180 nan 0.000 0.502 737 Q N 3.983 122.823 119.800 -1.599 0.000 2.528 737 Q HA 0.821 5.163 4.340 0.003 0.000 0.289 737 Q C -0.144 174.558 176.000 -2.164 0.000 1.091 737 Q CA -1.126 53.674 55.803 -1.671 0.000 0.797 737 Q CB 2.058 30.201 28.738 -0.993 0.000 1.466 737 Q HN 0.637 nan 8.270 nan 0.000 0.436 738 G N 0.750 108.642 108.800 -1.514 0.000 2.543 738 G HA2 0.280 4.242 3.960 0.003 0.000 0.290 738 G HA3 0.280 4.242 3.960 0.003 0.000 0.290 738 G C -0.762 173.892 174.900 -0.410 0.000 1.310 738 G CA -0.932 43.644 45.100 -0.874 0.000 1.025 738 G HN 0.550 nan 8.290 nan 0.000 0.502 739 K N -0.201 120.128 120.400 -0.120 0.000 2.543 739 K HA 0.166 4.488 4.320 0.003 0.000 0.279 739 K C 0.403 177.023 176.600 0.033 0.000 1.001 739 K CA 0.691 57.009 56.287 0.053 0.000 1.088 739 K CB 0.216 32.831 32.500 0.192 0.000 0.863 739 K HN 0.595 nan 8.250 nan 0.000 0.488 740 S N 2.495 118.199 115.700 0.007 0.000 2.599 740 S HA 0.795 5.266 4.470 0.003 0.000 0.287 740 S C -1.401 173.375 174.600 0.294 0.000 1.105 740 S CA -1.096 57.037 58.200 -0.111 0.000 0.899 740 S CB 1.148 63.978 63.200 -0.616 0.000 1.100 740 S HN 0.736 nan 8.310 nan 0.000 0.482 741 W N -0.113 121.307 121.300 0.200 0.000 3.074 741 W HA 0.788 5.449 4.660 0.003 0.000 0.332 741 W C -1.818 174.927 176.519 0.378 0.000 1.253 741 W CA -0.766 56.788 57.345 0.348 0.000 1.180 741 W CB 0.949 30.518 29.460 0.183 0.000 1.445 741 W HN 0.610 nan 8.180 nan 0.000 0.573 742 Q N 1.829 121.911 119.800 0.471 0.000 2.331 742 Q HA 0.374 4.715 4.340 0.003 0.000 0.272 742 Q C -1.102 175.132 176.000 0.389 0.000 1.062 742 Q CA -1.192 54.768 55.803 0.261 0.000 0.806 742 Q CB 2.558 31.309 28.738 0.021 0.000 1.312 742 Q HN 0.617 nan 8.270 nan 0.000 0.431 743 M N 2.454 122.262 119.600 0.347 0.000 2.184 743 M HA 0.249 4.731 4.480 0.003 0.000 0.351 743 M C -0.343 176.260 176.300 0.506 0.000 1.395 743 M CA -0.249 55.283 55.300 0.387 0.000 1.117 743 M CB 0.294 33.011 32.600 0.195 0.000 1.708 743 M HN 0.380 nan 8.290 nan 0.000 0.468 744 V N 2.868 123.149 119.914 0.612 0.000 2.914 744 V HA 0.609 4.730 4.120 0.003 0.000 0.314 744 V C -1.620 174.715 176.094 0.402 0.000 1.084 744 V CA -1.043 61.546 62.300 0.483 0.000 0.963 744 V CB 2.018 33.990 31.823 0.249 0.000 1.025 744 V HN 0.675 nan 8.190 nan 0.000 0.432 745 Y N 3.446 123.671 120.300 -0.125 0.000 2.342 745 Y HA 0.527 5.078 4.550 0.003 0.000 0.338 745 Y C 0.261 175.988 175.900 -0.288 0.000 0.965 745 Y CA -0.672 57.061 58.100 -0.612 0.000 1.159 745 Y CB 1.306 39.097 38.460 -1.115 0.000 1.157 745 Y HN 0.917 nan 8.280 nan 0.000 0.486 746 N N 5.780 123.968 118.700 -0.852 0.000 2.439 746 N HA -0.008 4.734 4.740 0.003 0.000 0.243 746 N C 0.507 175.413 175.510 -1.007 0.000 1.088 746 N CA 0.332 52.759 53.050 -1.038 0.000 0.940 746 N CB 0.244 37.968 38.487 -1.271 0.000 1.180 746 N HN 0.888 nan 8.380 nan 0.000 0.505 747 N N 4.300 122.632 118.700 -0.612 0.000 2.084 747 N HA -0.049 4.693 4.740 0.003 0.000 0.190 747 N C -1.151 174.142 175.510 -0.362 0.000 1.030 747 N CA 1.174 54.004 53.050 -0.367 0.000 0.849 747 N CB -0.526 37.876 38.487 -0.143 0.000 1.012 747 N HN 0.487 nan 8.380 nan 0.000 0.423 748 P HA -0.019 nan 4.420 nan 0.000 0.220 748 P C 0.725 177.839 177.300 -0.309 0.000 1.148 748 P CA 1.257 64.175 63.100 -0.303 0.000 0.803 748 P CB 0.062 31.583 31.700 -0.298 0.000 0.782 749 R N -1.638 118.613 120.500 -0.416 0.000 2.362 749 R HA 0.266 4.607 4.340 0.003 0.000 0.227 749 R C 0.170 176.253 176.300 -0.361 0.000 0.905 749 R CA 0.042 55.931 56.100 -0.353 0.000 1.067 749 R CB -0.130 29.955 30.300 -0.357 0.000 1.078 749 R HN -0.070 nan 8.270 nan 0.000 0.516 750 S N 1.602 117.024 115.700 -0.463 0.000 3.608 750 S HA -0.186 4.285 4.470 0.003 0.000 0.382 750 S C -0.341 174.009 174.600 -0.418 0.000 0.945 750 S CA 1.170 59.127 58.200 -0.404 0.000 1.256 750 S CB -1.052 62.059 63.200 -0.148 0.000 0.913 750 S HN 0.649 nan 8.310 nan 0.000 0.518 751 R N -1.519 118.523 120.500 -0.763 0.000 2.692 751 R HA 0.586 4.927 4.340 0.003 0.000 0.269 751 R C -1.311 174.698 176.300 -0.486 0.000 1.030 751 R CA -1.209 54.651 56.100 -0.400 0.000 0.882 751 R CB 0.532 30.699 30.300 -0.222 0.000 1.250 751 R HN 0.161 nan 8.270 nan 0.000 0.465 752 W N 1.035 122.337 121.300 0.004 0.000 2.303 752 W HA 0.415 5.076 4.660 0.003 0.000 0.334 752 W C 0.058 176.602 176.519 0.041 0.000 1.197 752 W CA -0.030 57.370 57.345 0.091 0.000 1.262 752 W CB 1.089 30.644 29.460 0.158 0.000 1.153 752 W HN 0.431 nan 8.180 nan 0.000 0.596 753 E N 1.283 121.702 120.200 0.366 0.000 2.292 753 E HA 0.193 4.545 4.350 0.003 0.000 0.272 753 E C -1.236 175.538 176.600 0.290 0.000 0.881 753 E CA -1.287 55.253 56.400 0.233 0.000 0.754 753 E CB 2.247 32.081 29.700 0.223 0.000 1.201 753 E HN 0.203 nan 8.360 nan 0.000 0.425 754 K N 2.801 123.277 120.400 0.126 0.000 2.227 754 K HA 0.319 4.640 4.320 0.003 0.000 0.280 754 K C -1.382 175.249 176.600 0.051 0.000 1.041 754 K CA -0.225 56.160 56.287 0.162 0.000 0.905 754 K CB 0.459 32.991 32.500 0.054 0.000 1.068 754 K HN 0.271 nan 8.250 nan 0.000 0.470 755 F N 2.415 122.467 119.950 0.170 0.000 2.411 755 F HA 0.296 4.825 4.527 0.003 0.000 0.352 755 F C 0.018 175.959 175.800 0.234 0.000 1.123 755 F CA -0.239 57.834 58.000 0.121 0.000 1.044 755 F CB 1.950 40.955 39.000 0.007 0.000 1.135 755 F HN 0.415 nan 8.300 nan 0.000 0.461 756 S N 2.308 118.192 115.700 0.306 0.000 2.565 756 S HA 0.448 4.919 4.470 0.003 0.000 0.290 756 S C -0.792 174.020 174.600 0.353 0.000 1.150 756 S CA -0.691 57.717 58.200 0.347 0.000 1.058 756 S CB 1.629 64.951 63.200 0.203 0.000 1.032 756 S HN 0.502 nan 8.310 nan 0.000 0.510 757 Q N 2.273 122.291 119.800 0.364 0.000 2.368 757 Q HA 0.297 4.639 4.340 0.003 0.000 0.263 757 Q C -0.788 175.324 176.000 0.187 0.000 1.009 757 Q CA -0.325 55.649 55.803 0.284 0.000 0.818 757 Q CB 0.494 29.383 28.738 0.252 0.000 1.239 757 Q HN 0.612 nan 8.270 nan 0.000 0.464 758 E N 2.295 122.604 120.200 0.182 0.000 2.438 758 E HA -0.008 4.344 4.350 0.003 0.000 0.261 758 E C -0.234 176.460 176.600 0.156 0.000 1.103 758 E CA 0.243 56.734 56.400 0.153 0.000 0.959 758 E CB 0.407 30.203 29.700 0.160 0.000 0.958 758 E HN 0.715 nan 8.360 nan 0.000 0.447 759 D N 1.594 122.037 120.400 0.072 0.000 2.506 759 D HA -0.105 4.537 4.640 0.003 0.000 0.234 759 D C -0.592 175.765 176.300 0.094 0.000 1.143 759 D CA 0.466 54.407 54.000 -0.098 0.000 0.871 759 D CB 0.251 41.043 40.800 -0.013 0.000 1.190 759 D HN 0.421 nan 8.370 nan 0.000 0.459 760 Y N -1.469 118.644 120.300 -0.311 0.000 2.609 760 Y HA 0.611 5.162 4.550 0.003 0.000 0.336 760 Y C -1.924 173.879 175.900 -0.161 0.000 1.129 760 Y CA -1.788 56.253 58.100 -0.099 0.000 1.040 760 Y CB 0.579 38.988 38.460 -0.085 0.000 1.310 760 Y HN 0.325 nan 8.280 nan 0.000 0.460 761 W N 2.560 123.914 121.300 0.090 0.000 2.570 761 W HA 0.794 5.456 4.660 0.003 0.000 0.337 761 W C -1.276 175.271 176.519 0.047 0.000 1.067 761 W CA -0.825 56.544 57.345 0.040 0.000 1.229 761 W CB 1.906 31.437 29.460 0.118 0.000 1.355 761 W HN 0.473 nan 8.180 nan 0.000 0.555 762 L N 3.395 124.763 121.223 0.241 0.000 2.349 762 L HA 0.591 4.933 4.340 0.003 0.000 0.278 762 L C -0.529 176.510 176.870 0.282 0.000 0.996 762 L CA -1.075 53.910 54.840 0.242 0.000 0.825 762 L CB 1.139 43.275 42.059 0.128 0.000 1.243 762 L HN 0.057 nan 8.230 nan 0.000 0.412 763 V N 1.567 121.671 119.914 0.316 0.000 2.630 763 V HA 0.617 4.739 4.120 0.003 0.000 0.305 763 V C -0.776 175.445 176.094 0.212 0.000 1.046 763 V CA -0.484 61.977 62.300 0.269 0.000 0.934 763 V CB 2.064 34.082 31.823 0.325 0.000 1.003 763 V HN 0.892 nan 8.190 nan 0.000 0.451 764 D N 2.238 122.777 120.400 0.231 0.000 2.599 764 D HA 0.707 5.348 4.640 0.003 0.000 0.252 764 D C -1.105 175.340 176.300 0.241 0.000 1.232 764 D CA -0.610 53.522 54.000 0.220 0.000 0.819 764 D CB 1.648 42.617 40.800 0.282 0.000 1.401 764 D HN 0.350 nan 8.370 nan 0.000 0.429 765 L N -0.294 121.019 121.223 0.151 0.000 2.327 765 L HA 0.759 5.101 4.340 0.003 0.000 0.258 765 L C -0.756 176.130 176.870 0.027 0.000 1.024 765 L CA -1.053 53.847 54.840 0.100 0.000 0.825 765 L CB 2.157 44.232 42.059 0.026 0.000 1.386 765 L HN 0.510 nan 8.230 nan 0.000 0.417 766 M N 1.831 121.414 119.600 -0.028 0.000 2.365 766 M HA 0.775 5.256 4.480 0.003 0.000 0.288 766 M C -2.336 173.911 176.300 -0.087 0.000 1.152 766 M CA -0.258 54.957 55.300 -0.142 0.000 0.948 766 M CB 2.240 34.618 32.600 -0.371 0.000 1.729 766 M HN 0.722 nan 8.290 nan 0.000 0.487 767 A N 4.107 126.875 122.820 -0.087 0.000 2.549 767 A HA 0.888 5.210 4.320 0.003 0.000 0.297 767 A C -1.618 175.956 177.584 -0.016 0.000 1.061 767 A CA -0.771 51.255 52.037 -0.018 0.000 0.690 767 A CB 2.013 21.026 19.000 0.021 0.000 1.287 767 A HN 0.931 nan 8.150 nan 0.000 0.402 768 R N 0.808 121.326 120.500 0.030 0.000 2.621 768 R HA 0.622 4.964 4.340 0.003 0.000 0.284 768 R C -2.371 173.997 176.300 0.114 0.000 0.998 768 R CA -0.477 55.648 56.100 0.043 0.000 0.895 768 R CB 1.590 31.886 30.300 -0.005 0.000 1.195 768 R HN 0.825 nan 8.270 nan 0.000 0.450 769 Y N 2.487 122.782 120.300 -0.009 0.000 2.329 769 Y HA 0.210 4.762 4.550 0.002 0.000 0.328 769 Y C -0.657 175.240 175.900 -0.006 0.000 0.992 769 Y CA -0.682 57.413 58.100 -0.008 0.000 1.151 769 Y CB 2.007 40.459 38.460 -0.013 0.000 1.150 769 Y HN 0.596 nan 8.280 nan 0.000 0.450 770 Q N 5.716 125.341 119.800 -0.293 0.000 2.780 770 Q HA 0.184 4.526 4.340 0.003 0.000 0.234 770 Q C 0.366 176.307 176.000 -0.099 0.000 1.355 770 Q CA 0.554 56.254 55.803 -0.173 0.000 0.919 770 Q CB -0.480 28.134 28.738 -0.206 0.000 1.645 770 Q HN 0.894 nan 8.270 nan 0.000 0.568 771 I N -0.555 120.114 120.570 0.165 0.000 2.151 771 I HA -0.219 3.952 4.170 0.003 0.000 0.243 771 I C 1.117 177.291 176.117 0.095 0.000 1.080 771 I CA 1.102 62.541 61.300 0.231 0.000 1.339 771 I CB -0.327 37.774 38.000 0.168 0.000 1.039 771 I HN 0.317 nan 8.210 nan 0.000 0.409 772 T N -0.880 113.701 114.554 0.044 0.000 2.926 772 T HA 0.196 4.547 4.350 0.003 0.000 0.289 772 T C 0.140 174.850 174.700 0.017 0.000 1.054 772 T CA -0.539 61.574 62.100 0.022 0.000 1.015 772 T CB 1.753 70.624 68.868 0.005 0.000 1.167 772 T HN 0.005 nan 8.240 nan 0.000 0.526 773 D N 0.766 121.178 120.400 0.021 0.000 2.182 773 D HA -0.066 4.576 4.640 0.003 0.000 0.201 773 D C 1.588 177.922 176.300 0.057 0.000 0.986 773 D CA 1.094 55.111 54.000 0.027 0.000 0.847 773 D CB 0.216 41.034 40.800 0.029 0.000 0.942 773 D HN 0.150 nan 8.370 nan 0.000 0.467 774 K N -0.626 119.827 120.400 0.088 0.000 2.334 774 K HA 0.237 4.559 4.320 0.003 0.000 0.195 774 K C 0.106 176.814 176.600 0.180 0.000 1.045 774 K CA -0.162 56.231 56.287 0.177 0.000 1.004 774 K CB 0.449 33.118 32.500 0.282 0.000 0.837 774 K HN 0.126 nan 8.250 nan 0.000 0.510 775 L N 1.091 122.364 121.223 0.083 0.000 2.362 775 L HA 0.371 4.712 4.340 0.003 0.000 0.275 775 L C -0.606 176.296 176.870 0.053 0.000 0.998 775 L CA -0.370 54.508 54.840 0.065 0.000 0.820 775 L CB 1.835 43.883 42.059 -0.019 0.000 1.270 775 L HN 0.130 nan 8.230 nan 0.000 0.415 776 S N 3.401 119.137 115.700 0.059 0.000 2.599 776 S HA 1.012 5.484 4.470 0.003 0.000 0.294 776 S C -0.824 173.818 174.600 0.070 0.000 1.094 776 S CA -0.325 57.908 58.200 0.056 0.000 0.931 776 S CB 1.952 65.165 63.200 0.022 0.000 1.093 776 S HN 1.057 nan 8.310 nan 0.000 0.488 777 A N 1.251 124.125 122.820 0.089 0.000 2.393 777 A HA 0.838 5.159 4.320 0.003 0.000 0.306 777 A C -0.375 177.254 177.584 0.075 0.000 1.050 777 A CA -0.693 51.398 52.037 0.089 0.000 0.724 777 A CB 1.581 20.642 19.000 0.101 0.000 1.248 777 A HN 0.841 nan 8.150 nan 0.000 0.424 778 S N -0.251 115.475 115.700 0.044 0.000 2.638 778 S HA 0.804 5.276 4.470 0.003 0.000 0.302 778 S C -0.927 173.613 174.600 -0.099 0.000 1.096 778 S CA -0.651 57.537 58.200 -0.020 0.000 0.953 778 S CB 1.874 65.043 63.200 -0.052 0.000 1.107 778 S HN 1.564 nan 8.310 nan 0.000 0.503 779 V N 1.700 121.491 119.914 -0.204 0.000 2.808 779 V HA 0.618 4.740 4.120 0.003 0.000 0.308 779 V C -1.957 173.936 176.094 -0.334 0.000 1.099 779 V CA -0.657 61.366 62.300 -0.461 0.000 0.920 779 V CB 2.025 33.470 31.823 -0.629 0.000 1.014 779 V HN 0.920 nan 8.190 nan 0.000 0.425 780 N N 3.917 122.413 118.700 -0.340 0.000 2.372 780 N HA 0.684 5.426 4.740 0.003 0.000 0.285 780 N C -1.196 174.209 175.510 -0.175 0.000 1.008 780 N CA -0.379 52.554 53.050 -0.195 0.000 0.880 780 N CB 2.249 40.667 38.487 -0.114 0.000 1.239 780 N HN 0.523 nan 8.380 nan 0.000 0.484 781 V N 2.395 122.249 119.914 -0.100 0.000 2.370 781 V HA 0.473 4.595 4.120 0.003 0.000 0.283 781 V C -0.481 175.628 176.094 0.026 0.000 1.023 781 V CA -0.891 61.370 62.300 -0.064 0.000 0.857 781 V CB 1.012 32.788 31.823 -0.077 0.000 0.985 781 V HN 0.618 nan 8.190 nan 0.000 0.443 782 N N 3.907 122.639 118.700 0.054 0.000 2.361 782 N HA 0.326 5.067 4.740 0.003 0.000 0.302 782 N C 0.157 175.748 175.510 0.134 0.000 1.074 782 N CA -0.548 52.582 53.050 0.134 0.000 0.850 782 N CB 1.235 39.826 38.487 0.173 0.000 1.228 782 N HN 0.728 nan 8.380 nan 0.000 0.491 783 N N 0.697 119.501 118.700 0.173 0.000 2.708 783 N HA -0.152 4.590 4.740 0.003 0.000 0.255 783 N C 0.364 175.936 175.510 0.104 0.000 1.046 783 N CA 0.175 53.337 53.050 0.187 0.000 0.715 783 N CB -1.126 37.501 38.487 0.233 0.000 0.895 783 N HN 0.379 nan 8.380 nan 0.000 0.545 784 V N -0.274 119.642 119.914 0.003 0.000 2.453 784 V HA -0.228 3.894 4.120 0.003 0.000 0.252 784 V C 1.700 177.624 176.094 -0.284 0.000 1.068 784 V CA 2.090 64.263 62.300 -0.212 0.000 1.070 784 V CB -0.580 30.998 31.823 -0.408 0.000 0.664 784 V HN 0.457 nan 8.190 nan 0.000 0.461 785 F N -0.635 119.372 119.950 0.096 0.000 2.693 785 F HA 0.281 4.810 4.527 0.003 0.000 0.303 785 F C 1.147 177.007 175.800 0.100 0.000 1.097 785 F CA -0.115 57.938 58.000 0.089 0.000 1.330 785 F CB -0.351 38.703 39.000 0.089 0.000 1.067 785 F HN 0.136 nan 8.300 nan 0.000 0.565 786 D N 1.178 121.709 120.400 0.218 0.000 2.811 786 D HA -0.265 4.376 4.640 0.003 0.000 0.231 786 D C 0.315 176.734 176.300 0.199 0.000 1.157 786 D CA 0.440 54.546 54.000 0.176 0.000 0.716 786 D CB -0.772 40.106 40.800 0.130 0.000 1.077 786 D HN 0.036 nan 8.370 nan 0.000 0.428 787 K N 0.578 121.137 120.400 0.264 0.000 2.491 787 K HA 0.096 4.418 4.320 0.003 0.000 0.279 787 K C -0.056 176.706 176.600 0.270 0.000 1.026 787 K CA 0.565 57.010 56.287 0.264 0.000 1.070 787 K CB 0.338 33.015 32.500 0.295 0.000 0.887 787 K HN 0.221 nan 8.250 nan 0.000 0.481 788 T N 4.150 118.805 114.554 0.169 0.000 2.799 788 T HA 0.598 4.950 4.350 0.003 0.000 0.286 788 T C -0.838 173.920 174.700 0.096 0.000 0.973 788 T CA -0.410 61.731 62.100 0.067 0.000 1.035 788 T CB 0.186 69.016 68.868 -0.064 0.000 0.932 788 T HN 0.530 nan 8.240 nan 0.000 0.469 789 Y N 1.184 121.366 120.300 -0.197 0.000 2.713 789 Y HA 0.664 5.216 4.550 0.003 0.000 0.335 789 Y C -2.319 173.419 175.900 -0.270 0.000 1.222 789 Y CA -2.067 55.841 58.100 -0.321 0.000 1.061 789 Y CB 0.728 38.820 38.460 -0.614 0.000 1.314 789 Y HN 0.595 nan 8.280 nan 0.000 0.453 790 Y N 0.297 120.633 120.300 0.059 0.000 2.387 790 Y HA 0.480 5.032 4.550 0.003 0.000 0.336 790 Y C 1.117 177.164 175.900 0.246 0.000 1.067 790 Y CA -0.175 57.954 58.100 0.048 0.000 1.114 790 Y CB 2.452 40.982 38.460 0.118 0.000 1.208 790 Y HN 0.780 nan 8.280 nan 0.000 0.458 791 T N -2.440 112.295 114.554 0.301 0.000 3.040 791 T HA 0.180 4.532 4.350 0.003 0.000 0.250 791 T C -0.005 174.955 174.700 0.434 0.000 1.058 791 T CA 0.016 62.356 62.100 0.400 0.000 0.988 791 T CB -0.238 68.750 68.868 0.200 0.000 0.993 791 T HN 0.543 nan 8.240 nan 0.000 0.519 792 N N 0.122 118.927 118.700 0.175 0.000 2.455 792 N HA 0.488 5.229 4.740 0.003 0.000 0.285 792 N C -2.004 173.172 175.510 -0.557 0.000 1.080 792 N CA -0.778 52.101 53.050 -0.285 0.000 0.932 792 N CB 1.419 39.772 38.487 -0.222 0.000 1.610 792 N HN 0.249 nan 8.380 nan 0.000 0.493 793 I N 2.871 122.791 120.570 -1.084 0.000 2.512 793 I HA 0.606 4.778 4.170 0.003 0.000 0.287 793 I C 0.814 176.462 176.117 -0.782 0.000 1.069 793 I CA -0.445 60.307 61.300 -0.914 0.000 1.056 793 I CB 1.958 39.430 38.000 -0.880 0.000 1.229 793 I HN 0.949 nan 8.210 nan 0.000 0.429 794 G N 5.037 113.494 108.800 -0.571 0.000 2.316 794 G HA2 -0.252 3.710 3.960 0.003 0.000 0.203 794 G HA3 -0.252 3.710 3.960 0.003 0.000 0.203 794 G C 0.042 174.815 174.900 -0.212 0.000 0.999 794 G CA -0.620 44.261 45.100 -0.366 0.000 0.649 794 G HN 0.459 nan 8.290 nan 0.000 0.489 795 F N 3.331 123.083 119.950 -0.330 0.000 2.506 795 F HA 0.512 5.041 4.527 0.003 0.000 0.369 795 F C 0.985 176.723 175.800 -0.105 0.000 1.114 795 F CA -0.516 57.355 58.000 -0.216 0.000 1.121 795 F CB -0.747 38.193 39.000 -0.101 0.000 1.104 795 F HN 0.334 nan 8.300 nan 0.000 0.564 796 Y N 3.731 123.690 120.300 -0.567 0.000 3.001 796 Y HA -0.311 4.241 4.550 0.003 0.000 0.207 796 Y C 1.079 176.785 175.900 -0.323 0.000 1.231 796 Y CA 0.825 58.639 58.100 -0.476 0.000 1.024 796 Y CB -2.553 35.520 38.460 -0.645 0.000 1.267 796 Y HN 0.760 nan 8.280 nan 0.000 0.501 797 T N -0.878 113.572 114.554 -0.174 0.000 3.803 797 T HA -0.110 4.242 4.350 0.003 0.000 0.376 797 T C 0.212 174.739 174.700 -0.288 0.000 0.761 797 T CA 0.861 62.840 62.100 -0.201 0.000 1.962 797 T CB -1.477 67.345 68.868 -0.077 0.000 1.780 797 T HN 1.069 nan 8.240 nan 0.000 0.771 798 S N -1.262 114.233 115.700 -0.340 0.000 2.806 798 S HA 0.961 5.432 4.470 0.003 0.000 0.306 798 S C -0.625 173.618 174.600 -0.596 0.000 1.167 798 S CA -0.517 57.437 58.200 -0.411 0.000 0.847 798 S CB 2.572 65.628 63.200 -0.240 0.000 1.216 798 S HN 1.378 nan 8.310 nan 0.000 0.532 799 A N 0.229 122.554 122.820 -0.825 0.000 2.539 799 A HA 0.871 5.192 4.320 0.003 0.000 0.296 799 A C -0.761 176.393 177.584 -0.716 0.000 1.073 799 A CA -0.710 50.819 52.037 -0.847 0.000 0.700 799 A CB 1.702 20.095 19.000 -1.013 0.000 1.296 799 A HN 0.863 nan 8.150 nan 0.000 0.405 800 S N -0.025 115.474 115.700 -0.334 0.000 2.538 800 S HA 0.645 5.116 4.470 0.003 0.000 0.288 800 S C -1.442 173.151 174.600 -0.012 0.000 1.108 800 S CA -0.256 57.871 58.200 -0.123 0.000 0.971 800 S CB 0.778 63.953 63.200 -0.042 0.000 1.041 800 S HN 0.479 nan 8.310 nan 0.000 0.483 801 Y N 1.202 121.577 120.300 0.125 0.000 2.307 801 Y HA 0.552 5.104 4.550 0.003 0.000 0.324 801 Y C 1.204 176.967 175.900 -0.229 0.000 1.238 801 Y CA -0.048 57.993 58.100 -0.098 0.000 1.280 801 Y CB 0.623 39.071 38.460 -0.019 0.000 1.248 801 Y HN 0.780 nan 8.280 nan 0.000 0.508 802 G N 0.666 109.153 108.800 -0.522 0.000 2.504 802 G HA2 0.205 4.166 3.960 0.003 0.000 0.288 802 G HA3 0.205 4.166 3.960 0.003 0.000 0.288 802 G C -1.070 173.533 174.900 -0.494 0.000 1.182 802 G CA -0.824 43.893 45.100 -0.639 0.000 0.894 802 G HN 0.564 nan 8.290 nan 0.000 0.521 803 D N 1.402 121.677 120.400 -0.208 0.000 2.487 803 D HA 0.221 4.863 4.640 0.003 0.000 0.243 803 D C -1.779 174.406 176.300 -0.192 0.000 1.154 803 D CA -0.019 53.815 54.000 -0.277 0.000 0.876 803 D CB 0.793 41.671 40.800 0.130 0.000 1.161 803 D HN 0.024 nan 8.370 nan 0.000 0.478 804 P HA 0.020 nan 4.420 nan 0.000 0.271 804 P C 0.017 177.440 177.300 0.204 0.000 1.244 804 P CA -0.481 62.600 63.100 -0.032 0.000 0.793 804 P CB 0.496 32.188 31.700 -0.013 0.000 0.984 805 R N 2.038 122.635 120.500 0.162 0.000 2.538 805 R HA -0.080 4.261 4.340 0.003 0.000 0.273 805 R C -0.288 176.057 176.300 0.074 0.000 0.967 805 R CA 0.980 57.151 56.100 0.119 0.000 1.101 805 R CB -0.714 29.628 30.300 0.070 0.000 0.908 805 R HN 0.702 nan 8.270 nan 0.000 0.411 806 N N 2.216 120.915 118.700 -0.002 0.000 2.494 806 N HA 0.480 5.222 4.740 0.003 0.000 0.270 806 N C -1.891 173.538 175.510 -0.136 0.000 1.285 806 N CA -0.954 51.977 53.050 -0.199 0.000 0.812 806 N CB 1.170 39.523 38.487 -0.223 0.000 1.557 806 N HN 0.236 nan 8.380 nan 0.000 0.487 807 L N -0.104 121.011 121.223 -0.180 0.000 2.341 807 L HA 0.739 5.081 4.340 0.003 0.000 0.267 807 L C -0.889 175.909 176.870 -0.120 0.000 1.009 807 L CA -0.719 54.037 54.840 -0.141 0.000 0.819 807 L CB 1.890 43.910 42.059 -0.066 0.000 1.323 807 L HN 0.809 nan 8.230 nan 0.000 0.425 808 M N 2.120 121.603 119.600 -0.194 0.000 2.204 808 M HA 0.583 5.065 4.480 0.003 0.000 0.293 808 M C -1.946 174.201 176.300 -0.254 0.000 0.994 808 M CA -0.288 54.945 55.300 -0.111 0.000 0.925 808 M CB 1.277 33.837 32.600 -0.067 0.000 1.577 808 M HN 0.228 nan 8.290 nan 0.000 0.439 809 F N 2.328 122.253 119.950 -0.043 0.000 2.415 809 F HA 0.684 5.212 4.527 0.002 0.000 0.348 809 F C 0.457 176.257 175.800 0.000 0.000 1.119 809 F CA -0.114 57.872 58.000 -0.022 0.000 1.069 809 F CB 1.796 40.781 39.000 -0.025 0.000 1.124 809 F HN 0.549 nan 8.300 nan 0.000 0.472 810 S N 1.243 117.013 115.700 0.117 0.000 2.536 810 S HA 0.793 5.265 4.470 0.003 0.000 0.298 810 S C -0.745 173.916 174.600 0.102 0.000 1.083 810 S CA -0.556 57.699 58.200 0.091 0.000 0.995 810 S CB 1.639 64.858 63.200 0.032 0.000 1.058 810 S HN 0.567 nan 8.310 nan 0.000 0.488 811 T N 2.790 117.407 114.554 0.104 0.000 2.921 811 T HA 0.505 4.856 4.350 0.003 0.000 0.297 811 T C -0.836 173.930 174.700 0.110 0.000 1.013 811 T CA -0.656 61.505 62.100 0.101 0.000 0.990 811 T CB 1.397 70.329 68.868 0.106 0.000 1.023 811 T HN 0.506 nan 8.240 nan 0.000 0.447 812 R N 1.765 122.324 120.500 0.100 0.000 2.561 812 R HA 0.528 4.870 4.340 0.003 0.000 0.297 812 R C -1.918 174.487 176.300 0.175 0.000 0.969 812 R CA -0.799 55.364 56.100 0.105 0.000 0.879 812 R CB 1.408 31.717 30.300 0.014 0.000 1.178 812 R HN 0.654 nan 8.270 nan 0.000 0.445 813 W N 6.233 127.498 121.300 -0.059 0.000 2.475 813 W HA 0.378 5.039 4.660 0.002 0.000 0.320 813 W C -1.455 174.906 176.519 -0.262 0.000 1.022 813 W CA -1.171 56.110 57.345 -0.107 0.000 1.240 813 W CB 1.142 30.565 29.460 -0.061 0.000 1.328 813 W HN 0.524 nan 8.180 nan 0.000 0.439 814 D N 6.616 127.001 120.400 -0.025 0.000 2.249 814 D HA 0.209 4.851 4.640 0.003 0.000 0.246 814 D C -0.036 176.077 176.300 -0.311 0.000 1.114 814 D CA 0.020 53.847 54.000 -0.288 0.000 0.854 814 D CB 1.080 41.837 40.800 -0.071 0.000 1.132 814 D HN 0.138 nan 8.370 nan 0.000 0.461 815 F N 0.000 119.845 119.950 -0.176 0.000 2.286 815 F HA 0.000 4.528 4.527 0.002 0.000 0.279 815 F CA 0.000 57.968 58.000 -0.053 0.000 1.383 815 F CB 0.000 38.943 39.000 -0.095 0.000 1.145 815 F HN 0.000 nan 8.300 nan 0.000 0.574