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 2pkc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.199 177.584 -0.641 0.000 1.274 1 A CA 0.000 51.714 52.037 -0.539 0.000 0.836 1 A CB 0.000 18.532 19.000 -0.780 0.000 0.831 2 A N 0.449 123.034 122.820 -0.392 0.000 2.515 2 A HA 0.816 5.136 4.320 0.000 0.000 0.298 2 A C -0.812 176.672 177.584 -0.167 0.000 1.059 2 A CA -0.194 51.657 52.037 -0.310 0.000 0.698 2 A CB 1.624 20.481 19.000 -0.240 0.000 1.289 2 A HN 1.334 nan 8.150 nan 0.000 0.404 3 Q N 1.391 121.133 119.800 -0.097 0.000 2.341 3 Q HA 0.511 4.851 4.340 0.000 0.000 0.268 3 Q C -0.801 175.167 176.000 -0.053 0.000 1.013 3 Q CA -0.269 55.532 55.803 -0.003 0.000 0.798 3 Q CB 1.468 30.279 28.738 0.121 0.000 1.253 3 Q HN 0.713 nan 8.270 nan 0.000 0.457 4 T N 3.386 117.905 114.554 -0.059 0.000 2.909 4 T HA 0.202 4.552 4.350 0.000 0.000 0.289 4 T C -0.039 174.645 174.700 -0.025 0.000 1.005 4 T CA 0.229 62.296 62.100 -0.056 0.000 1.084 4 T CB 0.080 68.922 68.868 -0.044 0.000 0.975 4 T HN 0.979 nan 8.240 nan 0.000 0.509 5 N N 1.169 119.863 118.700 -0.011 0.000 2.714 5 N HA -0.170 4.570 4.740 0.000 0.000 0.253 5 N C -0.326 175.192 175.510 0.014 0.000 1.024 5 N CA 0.232 53.288 53.050 0.010 0.000 0.726 5 N CB -0.786 37.708 38.487 0.012 0.000 0.908 5 N HN 0.762 nan 8.380 nan 0.000 0.542 6 A N 0.365 123.196 122.820 0.018 0.000 2.287 6 A HA 0.619 4.939 4.320 0.000 0.000 0.273 6 A C -1.860 175.748 177.584 0.040 0.000 1.091 6 A CA -1.024 51.023 52.037 0.015 0.000 0.817 6 A CB 0.326 19.347 19.000 0.035 0.000 1.069 6 A HN 0.066 nan 8.150 nan 0.000 0.492 7 P HA -0.057 nan 4.420 nan 0.000 0.266 7 P C 1.017 178.329 177.300 0.020 0.000 1.195 7 P CA -0.172 62.959 63.100 0.053 0.000 0.768 7 P CB 0.242 31.947 31.700 0.008 0.000 0.838 8 W N 3.001 124.299 121.300 -0.003 0.000 2.325 8 W HA -0.157 4.503 4.660 -0.000 0.000 0.299 8 W C 1.263 177.758 176.519 -0.040 0.000 1.215 8 W CA 1.450 58.776 57.345 -0.031 0.000 1.244 8 W CB -1.974 27.451 29.460 -0.058 0.000 1.140 8 W HN 0.398 nan 8.180 nan 0.000 0.523 9 G N 2.143 110.348 108.800 -0.991 0.000 2.418 9 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 9 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 9 G C 1.829 176.468 174.900 -0.434 0.000 1.158 9 G CA 1.535 45.998 45.100 -1.063 0.000 0.771 9 G HN 0.314 nan 8.290 nan 0.000 0.545 10 L N 0.619 121.630 121.223 -0.354 0.000 2.027 10 L HA -0.031 4.309 4.340 0.000 0.000 0.206 10 L C 3.406 180.063 176.870 -0.356 0.000 1.074 10 L CA 1.058 55.545 54.840 -0.588 0.000 0.745 10 L CB -0.604 40.932 42.059 -0.872 0.000 0.898 10 L HN 0.289 nan 8.230 nan 0.000 0.433 11 A N 0.293 123.057 122.820 -0.094 0.000 1.933 11 A HA -0.254 4.066 4.320 0.000 0.000 0.218 11 A C 2.380 180.048 177.584 0.141 0.000 1.175 11 A CA 1.893 53.987 52.037 0.095 0.000 0.628 11 A CB -0.502 18.568 19.000 0.117 0.000 0.814 11 A HN 0.279 nan 8.150 nan 0.000 0.444 12 R N 0.724 121.276 120.500 0.088 0.000 2.096 12 R HA -0.075 4.265 4.340 0.000 0.000 0.235 12 R C 1.802 178.177 176.300 0.125 0.000 1.127 12 R CA 1.824 58.000 56.100 0.127 0.000 0.968 12 R CB -0.809 29.583 30.300 0.153 0.000 0.861 12 R HN 0.720 nan 8.270 nan 0.000 0.440 13 I N -1.234 119.371 120.570 0.059 0.000 3.291 13 I HA 0.065 4.235 4.170 0.000 0.000 0.279 13 I C 0.869 177.181 176.117 0.326 0.000 1.294 13 I CA 1.135 62.521 61.300 0.144 0.000 1.428 13 I CB -0.017 38.004 38.000 0.035 0.000 1.070 13 I HN 0.108 nan 8.210 nan 0.000 0.478 14 S N -1.115 114.813 115.700 0.381 0.000 2.650 14 S HA 0.285 4.755 4.470 0.000 0.000 0.240 14 S C 0.522 175.478 174.600 0.594 0.000 1.007 14 S CA -0.364 58.133 58.200 0.494 0.000 0.984 14 S CB -0.065 63.463 63.200 0.546 0.000 0.910 14 S HN 0.422 nan 8.310 nan 0.000 0.509 15 S N -0.173 115.813 115.700 0.477 0.000 2.648 15 S HA 0.612 5.082 4.470 0.000 0.000 0.305 15 S C 0.264 174.845 174.600 -0.031 0.000 1.094 15 S CA -0.296 58.077 58.200 0.287 0.000 0.983 15 S CB 1.888 65.225 63.200 0.228 0.000 1.101 15 S HN 0.143 nan 8.310 nan 0.000 0.514 16 T N 1.635 116.133 114.554 -0.093 0.000 3.092 16 T HA 0.393 4.743 4.350 0.000 0.000 0.258 16 T C -0.569 174.061 174.700 -0.116 0.000 1.031 16 T CA 0.128 62.076 62.100 -0.254 0.000 0.925 16 T CB -0.368 68.389 68.868 -0.184 0.000 1.036 16 T HN 0.719 nan 8.240 nan 0.000 0.544 17 S N 1.385 117.063 115.700 -0.037 0.000 2.550 17 S HA 0.728 5.198 4.470 0.000 0.000 0.270 17 S C -3.304 171.308 174.600 0.021 0.000 1.145 17 S CA -1.466 56.729 58.200 -0.009 0.000 0.852 17 S CB 2.250 65.451 63.200 0.003 0.000 1.119 17 S HN -0.075 nan 8.310 nan 0.000 0.465 18 P HA 0.576 nan 4.420 nan 0.000 0.279 18 P C 0.938 178.234 177.300 -0.006 0.000 1.276 18 P CA 0.471 63.574 63.100 0.004 0.000 0.801 18 P CB 0.232 31.904 31.700 -0.046 0.000 1.127 19 G N -1.327 107.452 108.800 -0.035 0.000 2.159 19 G HA2 -0.199 3.761 3.960 0.000 0.000 0.256 19 G HA3 -0.199 3.761 3.960 0.000 0.000 0.256 19 G C 0.329 175.244 174.900 0.025 0.000 0.977 19 G CA 0.538 45.616 45.100 -0.037 0.000 0.652 19 G HN 0.930 nan 8.290 nan 0.000 0.531 20 T N -1.878 112.718 114.554 0.069 0.000 2.874 20 T HA 0.675 5.025 4.350 0.000 0.000 0.281 20 T C 1.245 176.001 174.700 0.094 0.000 0.994 20 T CA 0.704 62.860 62.100 0.094 0.000 1.015 20 T CB 1.784 70.737 68.868 0.142 0.000 1.028 20 T HN 1.177 nan 8.240 nan 0.000 0.523 21 S N -1.134 114.611 115.700 0.074 0.000 2.733 21 S HA 0.269 4.739 4.470 0.000 0.000 0.247 21 S C 0.229 174.839 174.600 0.017 0.000 1.043 21 S CA -0.598 57.636 58.200 0.056 0.000 1.066 21 S CB -0.016 63.210 63.200 0.043 0.000 1.045 21 S HN 0.767 nan 8.310 nan 0.000 0.586 22 T N 2.690 117.229 114.554 -0.024 0.000 2.824 22 T HA 0.435 4.785 4.350 0.000 0.000 0.280 22 T C -1.657 172.960 174.700 -0.139 0.000 0.995 22 T CA -0.303 61.684 62.100 -0.189 0.000 1.009 22 T CB 1.049 69.633 68.868 -0.473 0.000 0.955 22 T HN 0.283 nan 8.240 nan 0.000 0.452 23 Y N 3.840 123.990 120.300 -0.250 0.000 2.434 23 Y HA 0.456 5.006 4.550 0.000 0.000 0.341 23 Y C -1.500 174.352 175.900 -0.080 0.000 0.965 23 Y CA -2.279 55.762 58.100 -0.099 0.000 1.205 23 Y CB -0.190 38.236 38.460 -0.057 0.000 1.121 23 Y HN 0.554 nan 8.280 nan 0.000 0.507 24 Y N 7.338 127.635 120.300 -0.006 0.000 2.320 24 Y HA 0.460 5.010 4.550 0.000 0.000 0.334 24 Y C -0.693 174.760 175.900 -0.745 0.000 1.055 24 Y CA -0.489 57.408 58.100 -0.338 0.000 1.143 24 Y CB 0.723 39.168 38.460 -0.025 0.000 1.193 24 Y HN 0.536 nan 8.280 nan 0.000 0.477 25 Y N -1.046 118.581 120.300 -1.122 0.000 2.609 25 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 25 Y C -1.450 173.971 175.900 -0.798 0.000 1.129 25 Y CA -2.328 55.133 58.100 -1.065 0.000 1.040 25 Y CB 0.799 38.680 38.460 -0.965 0.000 1.310 25 Y HN 0.525 nan 8.280 nan 0.000 0.460 26 D N 1.701 122.084 120.400 -0.029 0.000 2.389 26 D HA 0.096 4.736 4.640 0.000 0.000 0.247 26 D C 0.884 177.289 176.300 0.176 0.000 1.128 26 D CA -0.069 54.039 54.000 0.180 0.000 0.884 26 D CB 1.113 42.084 40.800 0.285 0.000 1.194 26 D HN 0.610 nan 8.370 nan 0.000 0.441 27 E N 1.855 122.067 120.200 0.020 0.000 2.333 27 E HA -0.180 4.170 4.350 0.000 0.000 0.198 27 E C 1.720 178.390 176.600 0.116 0.000 1.007 27 E CA 0.624 57.046 56.400 0.037 0.000 0.845 27 E CB -0.489 29.201 29.700 -0.016 0.000 0.766 27 E HN 0.527 nan 8.360 nan 0.000 0.507 28 S N 1.484 117.245 115.700 0.102 0.000 2.399 28 S HA 0.061 4.531 4.470 0.000 0.000 0.231 28 S C 1.651 176.314 174.600 0.106 0.000 1.022 28 S CA 0.784 59.022 58.200 0.063 0.000 0.983 28 S CB -0.438 62.759 63.200 -0.006 0.000 0.803 28 S HN 0.467 nan 8.310 nan 0.000 0.480 29 A N 0.710 123.666 122.820 0.227 0.000 2.748 29 A HA 0.069 4.389 4.320 0.000 0.000 0.297 29 A C 1.635 179.322 177.584 0.173 0.000 1.508 29 A CA 1.121 53.324 52.037 0.276 0.000 0.799 29 A CB -2.208 16.915 19.000 0.206 0.000 1.011 29 A HN 2.186 nan 8.150 nan 0.000 0.500 30 G N -2.303 106.577 108.800 0.133 0.000 2.176 30 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 30 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 30 G C 0.134 175.047 174.900 0.021 0.000 0.979 30 G CA 1.167 46.312 45.100 0.074 0.000 0.641 30 G HN 1.887 nan 8.290 nan 0.000 0.530 31 Q N -0.009 119.802 119.800 0.019 0.000 2.304 31 Q HA 0.357 4.697 4.340 0.000 0.000 0.301 31 Q C 1.633 177.628 176.000 -0.008 0.000 1.063 31 Q CA 1.730 57.534 55.803 0.002 0.000 0.947 31 Q CB -0.095 28.648 28.738 0.007 0.000 1.201 31 Q HN 1.693 nan 8.270 nan 0.000 0.389 32 G N 2.238 111.030 108.800 -0.013 0.000 2.241 32 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 32 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 32 G C 0.020 174.918 174.900 -0.004 0.000 0.998 32 G CA 0.298 45.393 45.100 -0.008 0.000 0.621 32 G HN 1.001 nan 8.290 nan 0.000 0.519 33 S N -0.933 114.760 115.700 -0.011 0.000 2.687 33 S HA 0.765 5.235 4.470 0.000 0.000 0.283 33 S C -0.009 174.571 174.600 -0.033 0.000 1.170 33 S CA -0.090 58.108 58.200 -0.003 0.000 1.008 33 S CB 2.481 65.684 63.200 0.005 0.000 1.026 33 S HN 0.998 nan 8.310 nan 0.000 0.541 34 c N 1.462 120.057 118.600 -0.008 0.000 2.547 34 c HA 0.769 5.339 4.570 0.000 0.000 0.313 34 c C -0.606 173.470 174.090 -0.022 0.000 1.191 34 c CA -0.690 55.593 56.329 -0.077 0.000 1.474 34 c CB 0.984 43.529 42.510 0.059 0.000 2.081 34 c HN 0.763 nan 8.230 nan 0.000 0.476 35 V N 2.689 122.523 119.914 -0.134 0.000 2.407 35 V HA 0.333 4.453 4.120 0.000 0.000 0.291 35 V C -1.083 174.993 176.094 -0.030 0.000 1.018 35 V CA -0.545 61.743 62.300 -0.020 0.000 0.842 35 V CB 0.899 32.702 31.823 -0.032 0.000 0.996 35 V HN 0.798 nan 8.190 nan 0.000 0.426 36 Y N 3.267 123.645 120.300 0.129 0.000 2.393 36 Y HA 0.405 4.955 4.550 -0.000 0.000 0.338 36 Y C 0.387 176.346 175.900 0.099 0.000 1.029 36 Y CA -0.279 57.923 58.100 0.169 0.000 1.239 36 Y CB 1.321 39.896 38.460 0.192 0.000 1.170 36 Y HN 0.382 nan 8.280 nan 0.000 0.515 37 V N 6.574 126.608 119.914 0.201 0.000 2.311 37 V HA 0.257 4.377 4.120 0.000 0.000 0.275 37 V C -0.010 176.180 176.094 0.160 0.000 1.022 37 V CA -0.716 61.662 62.300 0.129 0.000 0.830 37 V CB 0.549 32.396 31.823 0.039 0.000 1.012 37 V HN 0.583 nan 8.190 nan 0.000 0.452 38 I N 5.335 126.002 120.570 0.162 0.000 2.282 38 I HA 0.431 4.601 4.170 0.000 0.000 0.290 38 I C 0.284 176.483 176.117 0.136 0.000 1.090 38 I CA 0.467 61.861 61.300 0.157 0.000 1.231 38 I CB 0.215 38.301 38.000 0.145 0.000 1.434 38 I HN 0.660 nan 8.210 nan 0.000 0.487 39 D N 2.036 122.515 120.400 0.132 0.000 3.831 39 D HA 0.107 4.747 4.640 0.000 0.000 0.327 39 D C 0.977 177.334 176.300 0.096 0.000 1.505 39 D CA 0.035 54.113 54.000 0.131 0.000 0.976 39 D CB 1.321 42.226 40.800 0.174 0.000 1.421 39 D HN 0.348 nan 8.370 nan 0.000 0.624 40 T N -1.090 113.508 114.554 0.073 0.000 3.160 40 T HA 0.429 4.779 4.350 0.000 0.000 0.257 40 T C 1.024 175.728 174.700 0.006 0.000 1.147 40 T CA 1.027 63.131 62.100 0.007 0.000 1.064 40 T CB 0.097 68.945 68.868 -0.033 0.000 0.949 40 T HN 0.784 nan 8.240 nan 0.000 0.526 41 G N 0.489 109.307 108.800 0.030 0.000 2.434 41 G HA2 0.184 4.144 3.960 0.000 0.000 0.671 41 G HA3 0.184 4.144 3.960 0.000 0.000 0.671 41 G C -1.457 173.439 174.900 -0.007 0.000 1.280 41 G CA -0.701 44.409 45.100 0.016 0.000 0.975 41 G HN 0.514 nan 8.290 nan 0.000 0.510 42 I N -0.060 120.498 120.570 -0.020 0.000 2.619 42 I HA 0.354 4.524 4.170 0.000 0.000 0.292 42 I C 0.119 176.242 176.117 0.010 0.000 1.100 42 I CA -0.638 60.642 61.300 -0.033 0.000 1.043 42 I CB 2.374 40.284 38.000 -0.151 0.000 1.239 42 I HN 0.700 nan 8.210 nan 0.000 0.420 43 E N 5.028 125.283 120.200 0.092 0.000 1.775 43 E HA 0.232 4.582 4.350 0.000 0.000 0.266 43 E C 1.067 177.805 176.600 0.230 0.000 1.191 43 E CA -0.023 56.458 56.400 0.135 0.000 1.048 43 E CB 0.715 30.508 29.700 0.155 0.000 1.081 43 E HN 0.796 nan 8.360 nan 0.000 0.434 44 A N 3.045 125.927 122.820 0.102 0.000 1.997 44 A HA -0.271 4.049 4.320 0.000 0.000 0.221 44 A C 2.171 179.872 177.584 0.196 0.000 1.172 44 A CA 2.074 54.158 52.037 0.077 0.000 0.645 44 A CB -0.589 18.415 19.000 0.005 0.000 0.813 44 A HN 0.669 nan 8.150 nan 0.000 0.454 45 S N -1.196 114.606 115.700 0.169 0.000 2.515 45 S HA -0.098 4.372 4.470 0.000 0.000 0.231 45 S C 0.719 175.426 174.600 0.178 0.000 0.987 45 S CA 0.390 58.674 58.200 0.140 0.000 0.936 45 S CB -0.776 62.469 63.200 0.074 0.000 0.766 45 S HN 0.710 nan 8.310 nan 0.000 0.528 46 H N 3.505 122.678 119.070 0.171 0.000 3.107 46 H HA 0.140 4.696 4.556 0.000 0.000 0.301 46 H C -1.478 173.855 175.328 0.008 0.000 0.981 46 H CA -1.218 54.867 56.048 0.062 0.000 1.443 46 H CB 0.823 30.567 29.762 -0.030 0.000 1.479 46 H HN 0.089 nan 8.280 nan 0.000 0.564 47 P HA -0.232 nan 4.420 nan 0.000 0.218 47 P C 1.113 178.479 177.300 0.109 0.000 1.146 47 P CA 1.114 64.261 63.100 0.078 0.000 0.820 47 P CB 0.316 32.015 31.700 -0.002 0.000 0.778 48 E N -1.605 118.716 120.200 0.202 0.000 2.265 48 E HA -0.118 4.232 4.350 0.000 0.000 0.196 48 E C 1.469 177.926 176.600 -0.238 0.000 0.996 48 E CA 0.894 57.220 56.400 -0.123 0.000 0.832 48 E CB -0.431 29.043 29.700 -0.377 0.000 0.756 48 E HN 0.357 nan 8.360 nan 0.000 0.491 49 F N 0.532 120.518 119.950 0.060 0.000 2.698 49 F HA 0.091 4.618 4.527 -0.000 0.000 0.295 49 F C 0.713 176.509 175.800 -0.007 0.000 1.124 49 F CA 0.203 58.201 58.000 -0.003 0.000 1.426 49 F CB -0.031 38.963 39.000 -0.010 0.000 1.120 49 F HN -0.077 nan 8.300 nan 0.000 0.583 50 E N -0.344 119.956 120.200 0.166 0.000 2.403 50 E HA -0.263 4.087 4.350 0.000 0.000 0.241 50 E C 1.411 178.059 176.600 0.081 0.000 1.201 50 E CA 0.298 56.754 56.400 0.093 0.000 0.721 50 E CB -2.001 27.731 29.700 0.054 0.000 1.245 50 E HN 0.579 nan 8.360 nan 0.000 0.392 51 G N -0.030 108.832 108.800 0.104 0.000 2.162 51 G HA2 -0.419 3.541 3.960 0.000 0.000 0.260 51 G HA3 -0.419 3.541 3.960 0.000 0.000 0.260 51 G C 0.694 175.605 174.900 0.019 0.000 0.976 51 G CA 0.614 45.749 45.100 0.058 0.000 0.655 51 G HN 0.418 nan 8.290 nan 0.000 0.533 52 R N 0.103 120.612 120.500 0.015 0.000 2.310 52 R HA 0.534 4.874 4.340 0.000 0.000 0.202 52 R C 1.144 177.329 176.300 -0.192 0.000 0.933 52 R CA 0.732 56.788 56.100 -0.073 0.000 1.054 52 R CB 0.415 30.679 30.300 -0.060 0.000 0.985 52 R HN 0.578 nan 8.270 nan 0.000 0.489 53 A N 1.621 124.329 122.820 -0.186 0.000 2.355 53 A HA 0.508 4.828 4.320 0.000 0.000 0.324 53 A C -0.844 176.639 177.584 -0.168 0.000 1.117 53 A CA -0.651 51.191 52.037 -0.327 0.000 0.785 53 A CB 1.117 19.717 19.000 -0.666 0.000 1.254 53 A HN 0.192 nan 8.150 nan 0.000 0.453 54 Q N 1.431 121.161 119.800 -0.117 0.000 2.426 54 Q HA 0.540 4.880 4.340 0.000 0.000 0.278 54 Q C -1.564 174.474 176.000 0.062 0.000 1.007 54 Q CA -1.021 54.787 55.803 0.008 0.000 0.850 54 Q CB 1.112 29.898 28.738 0.080 0.000 1.427 54 Q HN 0.510 nan 8.270 nan 0.000 0.391 55 M N 2.635 122.259 119.600 0.040 0.000 2.200 55 M HA 0.131 4.611 4.480 0.000 0.000 0.355 55 M C 0.758 177.092 176.300 0.056 0.000 1.283 55 M CA -0.168 55.157 55.300 0.041 0.000 1.124 55 M CB 1.164 33.769 32.600 0.009 0.000 1.625 55 M HN 0.800 nan 8.290 nan 0.000 0.463 56 V N 0.471 120.426 119.914 0.068 0.000 3.635 56 V HA 0.407 4.527 4.120 0.000 0.000 0.266 56 V C 0.155 176.205 176.094 -0.073 0.000 1.316 56 V CA 0.313 62.646 62.300 0.054 0.000 1.060 56 V CB 0.168 32.063 31.823 0.121 0.000 0.820 56 V HN 0.845 nan 8.190 nan 0.000 0.447 57 K N -0.230 120.054 120.400 -0.193 0.000 2.589 57 K HA 0.596 4.916 4.320 0.000 0.000 0.265 57 K C -1.215 175.164 176.600 -0.367 0.000 0.935 57 K CA 0.410 56.412 56.287 -0.475 0.000 0.850 57 K CB 1.907 33.750 32.500 -1.094 0.000 1.372 57 K HN 0.180 nan 8.250 nan 0.000 0.420 58 T N 2.848 117.138 114.554 -0.439 0.000 2.912 58 T HA 0.479 4.829 4.350 0.000 0.000 0.299 58 T C -0.920 173.479 174.700 -0.502 0.000 1.052 58 T CA -0.296 61.638 62.100 -0.277 0.000 0.996 58 T CB 0.482 69.300 68.868 -0.084 0.000 1.070 58 T HN 0.479 nan 8.240 nan 0.000 0.465 59 Y N 2.721 122.931 120.300 -0.151 0.000 2.524 59 Y HA 0.419 4.969 4.550 -0.000 0.000 0.266 59 Y C -0.272 175.162 175.900 -0.777 0.000 1.180 59 Y CA -0.394 57.460 58.100 -0.409 0.000 1.244 59 Y CB 0.172 38.375 38.460 -0.428 0.000 1.125 59 Y HN 0.556 nan 8.280 nan 0.000 0.524 60 Y N -3.578 116.641 120.300 -0.135 0.000 2.773 60 Y HA 0.232 4.782 4.550 -0.000 0.000 0.323 60 Y C 0.600 176.338 175.900 -0.269 0.000 1.183 60 Y CA -1.842 56.100 58.100 -0.263 0.000 1.144 60 Y CB 0.066 38.501 38.460 -0.042 0.000 1.340 60 Y HN -0.155 nan 8.280 nan 0.000 0.531 61 Y N -1.027 119.375 120.300 0.169 0.000 2.293 61 Y HA 0.000 4.550 4.550 0.000 0.000 0.291 61 Y C 1.336 177.263 175.900 0.044 0.000 1.137 61 Y CA 0.828 58.970 58.100 0.070 0.000 1.202 61 Y CB -0.384 38.112 38.460 0.060 0.000 0.990 61 Y HN 0.253 nan 8.280 nan 0.000 0.537 62 S N -0.616 115.220 115.700 0.227 0.000 2.568 62 S HA 0.362 4.833 4.470 0.000 0.000 0.302 62 S C 0.877 175.525 174.600 0.081 0.000 1.082 62 S CA -0.311 57.959 58.200 0.118 0.000 1.009 62 S CB 1.063 64.319 63.200 0.094 0.000 1.069 62 S HN 0.244 nan 8.310 nan 0.000 0.500 63 S N 2.319 118.041 115.700 0.036 0.000 2.593 63 S HA 0.271 4.741 4.470 0.000 0.000 0.217 63 S C 0.586 175.197 174.600 0.018 0.000 0.966 63 S CA -0.203 58.004 58.200 0.013 0.000 0.914 63 S CB -0.076 63.116 63.200 -0.013 0.000 0.776 63 S HN 0.596 nan 8.310 nan 0.000 0.523 64 R N 1.249 121.763 120.500 0.024 0.000 2.532 64 R HA 0.373 4.713 4.340 0.000 0.000 0.272 64 R C -1.129 175.166 176.300 -0.009 0.000 1.032 64 R CA -0.498 55.607 56.100 0.009 0.000 1.089 64 R CB 0.555 30.861 30.300 0.009 0.000 1.098 64 R HN 0.061 nan 8.270 nan 0.000 0.526 65 D N 1.501 121.885 120.400 -0.028 0.000 2.411 65 D HA 0.170 4.810 4.640 0.000 0.000 0.225 65 D C 0.447 176.694 176.300 -0.089 0.000 1.156 65 D CA -0.018 53.943 54.000 -0.066 0.000 0.874 65 D CB 1.123 41.871 40.800 -0.086 0.000 1.034 65 D HN 0.689 nan 8.370 nan 0.000 0.502 66 G N 3.423 112.173 108.800 -0.083 0.000 3.042 66 G HA2 -0.146 3.814 3.960 0.000 0.000 0.212 66 G HA3 -0.146 3.814 3.960 0.000 0.000 0.212 66 G C 1.124 175.961 174.900 -0.106 0.000 1.166 66 G CA -0.205 44.849 45.100 -0.078 0.000 0.767 66 G HN 0.483 nan 8.290 nan 0.000 0.546 67 N N -0.064 118.543 118.700 -0.155 0.000 2.646 67 N HA 0.141 4.881 4.740 0.000 0.000 0.214 67 N C 1.731 176.998 175.510 -0.405 0.000 1.042 67 N CA 1.601 54.554 53.050 -0.162 0.000 0.925 67 N CB 0.541 38.962 38.487 -0.110 0.000 1.383 67 N HN 0.296 nan 8.380 nan 0.000 0.439 68 G N 0.487 108.933 108.800 -0.590 0.000 2.307 68 G HA2 -0.243 3.717 3.960 0.000 0.000 0.210 68 G HA3 -0.243 3.717 3.960 0.000 0.000 0.210 68 G C 0.926 175.288 174.900 -0.895 0.000 1.005 68 G CA 0.461 44.785 45.100 -1.293 0.000 0.634 68 G HN 0.542 nan 8.290 nan 0.000 0.496 69 H N 1.373 120.156 119.070 -0.477 0.000 2.289 69 H HA -0.119 4.437 4.556 0.000 0.000 0.296 69 H C 2.745 178.059 175.328 -0.024 0.000 1.091 69 H CA 2.937 58.924 56.048 -0.102 0.000 1.274 69 H CB -0.659 29.091 29.762 -0.020 0.000 1.364 69 H HN 0.457 nan 8.280 nan 0.000 0.490 70 G N -0.556 108.287 108.800 0.073 0.000 2.440 70 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 70 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 70 G C 1.817 176.721 174.900 0.006 0.000 1.154 70 G CA 1.375 46.504 45.100 0.049 0.000 0.767 70 G HN 0.434 nan 8.290 nan 0.000 0.552 71 T N -0.370 114.166 114.554 -0.031 0.000 2.759 71 T HA -0.131 4.219 4.350 0.000 0.000 0.269 71 T C 1.997 176.759 174.700 0.105 0.000 1.042 71 T CA 1.295 63.424 62.100 0.047 0.000 1.140 71 T CB -0.347 68.512 68.868 -0.015 0.000 0.864 71 T HN 0.419 nan 8.240 nan 0.000 0.455 72 H N 0.129 119.183 119.070 -0.027 0.000 2.299 72 H HA -0.068 4.488 4.556 0.000 0.000 0.302 72 H C 2.424 177.727 175.328 -0.042 0.000 1.078 72 H CA 1.596 57.659 56.048 0.025 0.000 1.323 72 H CB -0.434 29.432 29.762 0.173 0.000 1.381 72 H HN 0.346 nan 8.280 nan 0.000 0.498 73 C N 1.086 120.403 119.300 0.030 0.000 2.413 73 C HA -0.118 4.342 4.460 0.000 0.000 0.276 73 C C 3.229 178.198 174.990 -0.034 0.000 1.236 73 C CA 1.027 60.027 59.018 -0.030 0.000 1.735 73 C CB -1.278 26.436 27.740 -0.045 0.000 2.031 73 C HN 0.699 nan 8.230 nan 0.000 0.474 74 A N 0.957 123.781 122.820 0.006 0.000 1.892 74 A HA -0.056 4.264 4.320 0.000 0.000 0.218 74 A C 2.431 180.096 177.584 0.134 0.000 1.188 74 A CA 2.372 54.412 52.037 0.005 0.000 0.631 74 A CB -1.397 17.550 19.000 -0.089 0.000 0.822 74 A HN 0.579 nan 8.150 nan 0.000 0.447 75 G N -1.531 107.387 108.800 0.197 0.000 2.422 75 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 75 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 75 G C 1.523 176.381 174.900 -0.070 0.000 1.146 75 G CA 1.633 46.784 45.100 0.084 0.000 0.769 75 G HN 0.456 nan 8.290 nan 0.000 0.547 76 T N 0.642 115.083 114.554 -0.187 0.000 2.867 76 T HA -0.052 4.298 4.350 0.000 0.000 0.268 76 T C 2.537 177.076 174.700 -0.269 0.000 1.057 76 T CA 1.001 62.913 62.100 -0.315 0.000 1.136 76 T CB -0.072 68.541 68.868 -0.425 0.000 0.874 76 T HN 0.086 nan 8.240 nan 0.000 0.466 77 V N 0.630 120.457 119.914 -0.146 0.000 2.244 77 V HA 0.086 4.206 4.120 0.000 0.000 0.244 77 V C 2.144 178.187 176.094 -0.085 0.000 1.042 77 V CA 1.910 64.146 62.300 -0.107 0.000 1.006 77 V CB -0.545 31.237 31.823 -0.067 0.000 0.641 77 V HN 0.590 nan 8.190 nan 0.000 0.446 78 G N -0.375 108.410 108.800 -0.024 0.000 5.129 78 G HA2 0.247 4.207 3.960 0.000 0.000 0.253 78 G HA3 0.247 4.207 3.960 0.000 0.000 0.253 78 G C 0.140 175.093 174.900 0.089 0.000 0.912 78 G CA 0.539 45.638 45.100 -0.002 0.000 0.729 78 G HN 0.524 nan 8.290 nan 0.000 0.373 79 S N -0.604 115.151 115.700 0.091 0.000 2.600 79 S HA 0.328 4.798 4.470 0.000 0.000 0.265 79 S C 1.507 176.053 174.600 -0.089 0.000 1.325 79 S CA -0.242 57.956 58.200 -0.004 0.000 1.002 79 S CB 2.113 65.212 63.200 -0.168 0.000 0.921 79 S HN 0.336 nan 8.310 nan 0.000 0.554 80 R N 0.434 120.859 120.500 -0.125 0.000 2.080 80 R HA -0.117 4.224 4.340 0.000 0.000 0.236 80 R C 1.814 177.969 176.300 -0.241 0.000 1.137 80 R CA 2.252 58.266 56.100 -0.143 0.000 0.943 80 R CB -1.086 29.145 30.300 -0.115 0.000 0.846 80 R HN 0.848 nan 8.270 nan 0.000 0.431 81 T N -0.834 113.461 114.554 -0.432 0.000 3.009 81 T HA -0.000 4.350 4.350 0.000 0.000 0.258 81 T C 0.596 174.858 174.700 -0.729 0.000 1.063 81 T CA 0.839 62.521 62.100 -0.696 0.000 1.139 81 T CB 0.020 68.211 68.868 -1.128 0.000 0.890 81 T HN 0.326 nan 8.240 nan 0.000 0.471 82 Y N 0.961 121.154 120.300 -0.178 0.000 2.481 82 Y HA 0.537 5.087 4.550 0.000 0.000 0.247 82 Y C 1.359 177.092 175.900 -0.277 0.000 1.151 82 Y CA -1.289 56.676 58.100 -0.226 0.000 1.238 82 Y CB 0.165 38.470 38.460 -0.259 0.000 1.179 82 Y HN 0.125 nan 8.280 nan 0.000 0.524 83 G N -0.548 108.160 108.800 -0.153 0.000 2.461 83 G HA2 0.420 4.380 3.960 0.000 0.000 0.329 83 G HA3 0.420 4.380 3.960 0.000 0.000 0.329 83 G C 0.495 175.255 174.900 -0.234 0.000 1.170 83 G CA -0.393 44.597 45.100 -0.183 0.000 0.935 83 G HN -0.020 nan 8.290 nan 0.000 0.492 84 V N 0.848 120.612 119.914 -0.250 0.000 2.407 84 V HA 0.156 4.276 4.120 0.000 0.000 0.245 84 V C 1.803 177.811 176.094 -0.143 0.000 1.041 84 V CA 1.876 64.038 62.300 -0.229 0.000 1.040 84 V CB -0.222 31.478 31.823 -0.204 0.000 0.671 84 V HN 0.814 nan 8.190 nan 0.000 0.455 85 A N -0.230 122.531 122.820 -0.098 0.000 2.644 85 A HA 0.414 4.734 4.320 0.000 0.000 0.343 85 A C 0.888 178.444 177.584 -0.046 0.000 1.324 85 A CA -0.482 51.540 52.037 -0.026 0.000 0.846 85 A CB 0.206 19.236 19.000 0.050 0.000 1.128 85 A HN 0.385 nan 8.150 nan 0.000 0.484 86 K N 0.613 120.958 120.400 -0.091 0.000 2.442 86 K HA -0.065 4.255 4.320 0.000 0.000 0.198 86 K C 0.608 177.197 176.600 -0.019 0.000 1.042 86 K CA 1.102 57.345 56.287 -0.074 0.000 0.958 86 K CB 0.091 32.520 32.500 -0.119 0.000 0.766 86 K HN 0.548 nan 8.250 nan 0.000 0.474 87 K N 0.347 120.747 120.400 -0.000 0.000 2.564 87 K HA 0.087 4.407 4.320 0.000 0.000 0.205 87 K C -0.195 176.392 176.600 -0.021 0.000 1.053 87 K CA -0.112 56.176 56.287 0.002 0.000 1.072 87 K CB 1.383 33.897 32.500 0.024 0.000 0.822 87 K HN -0.098 nan 8.250 nan 0.000 0.497 88 T N 0.855 115.386 114.554 -0.037 0.000 2.904 88 T HA 0.090 4.440 4.350 0.000 0.000 0.290 88 T C -0.478 174.131 174.700 -0.151 0.000 1.018 88 T CA -0.324 61.730 62.100 -0.076 0.000 1.075 88 T CB 1.017 69.844 68.868 -0.067 0.000 0.986 88 T HN 0.091 nan 8.240 nan 0.000 0.523 89 Q N 3.281 122.942 119.800 -0.232 0.000 2.267 89 Q HA 0.527 4.867 4.340 0.000 0.000 0.255 89 Q C -1.422 174.188 176.000 -0.649 0.000 0.923 89 Q CA -0.070 55.484 55.803 -0.414 0.000 0.925 89 Q CB 0.485 28.960 28.738 -0.438 0.000 1.195 89 Q HN 0.593 nan 8.270 nan 0.000 0.417 90 L N 4.243 125.050 121.223 -0.694 0.000 2.334 90 L HA 0.610 4.950 4.340 0.000 0.000 0.276 90 L C -1.036 175.356 176.870 -0.796 0.000 1.014 90 L CA -0.770 53.672 54.840 -0.663 0.000 0.815 90 L CB 1.120 42.881 42.059 -0.497 0.000 1.268 90 L HN 0.631 nan 8.230 nan 0.000 0.428 91 F N 0.359 120.125 119.950 -0.307 0.000 2.518 91 F HA 0.609 5.136 4.527 -0.000 0.000 0.323 91 F C 0.630 176.361 175.800 -0.115 0.000 1.129 91 F CA -1.079 56.757 58.000 -0.273 0.000 0.920 91 F CB 2.037 40.688 39.000 -0.582 0.000 1.160 91 F HN 0.350 nan 8.300 nan 0.000 0.440 92 G N 1.773 110.659 108.800 0.143 0.000 2.348 92 G HA2 0.568 4.528 3.960 0.000 0.000 0.312 92 G HA3 0.568 4.528 3.960 0.000 0.000 0.312 92 G C -1.559 173.433 174.900 0.154 0.000 1.126 92 G CA -0.622 44.543 45.100 0.108 0.000 0.865 92 G HN 0.449 nan 8.290 nan 0.000 0.474 93 V N 2.622 122.640 119.914 0.173 0.000 2.376 93 V HA 0.318 4.438 4.120 0.000 0.000 0.287 93 V C 0.193 176.374 176.094 0.144 0.000 1.015 93 V CA -0.973 61.414 62.300 0.146 0.000 0.834 93 V CB 1.467 33.428 31.823 0.230 0.000 1.001 93 V HN 0.786 nan 8.190 nan 0.000 0.428 94 K N 4.014 124.488 120.400 0.123 0.000 2.219 94 K HA 0.304 4.624 4.320 0.000 0.000 0.280 94 K C 0.770 177.573 176.600 0.338 0.000 1.104 94 K CA -0.194 56.199 56.287 0.177 0.000 0.925 94 K CB 0.985 33.566 32.500 0.136 0.000 1.261 94 K HN 0.663 nan 8.250 nan 0.000 0.445 95 V N 2.367 122.450 119.914 0.282 0.000 3.471 95 V HA 0.229 4.349 4.120 0.000 0.000 0.258 95 V C 0.450 176.742 176.094 0.329 0.000 1.192 95 V CA -0.065 62.403 62.300 0.281 0.000 1.116 95 V CB -0.285 31.596 31.823 0.097 0.000 0.792 95 V HN 0.442 nan 8.190 nan 0.000 0.459 96 L N 2.627 123.955 121.223 0.175 0.000 2.325 96 L HA 0.516 4.856 4.340 0.000 0.000 0.279 96 L C 0.130 176.833 176.870 -0.278 0.000 1.054 96 L CA -0.714 54.130 54.840 0.006 0.000 0.804 96 L CB 1.323 43.360 42.059 -0.038 0.000 1.200 96 L HN 0.368 nan 8.230 nan 0.000 0.436 97 D N -0.210 119.891 120.400 -0.499 0.000 2.414 97 D HA -0.007 4.633 4.640 0.000 0.000 0.251 97 D C 0.295 176.395 176.300 -0.333 0.000 1.252 97 D CA -0.456 53.107 54.000 -0.729 0.000 0.999 97 D CB 0.577 40.991 40.800 -0.643 0.000 1.093 97 D HN 0.358 nan 8.370 nan 0.000 0.515 98 D N -1.181 119.065 120.400 -0.257 0.000 2.378 98 D HA -0.065 4.575 4.640 0.000 0.000 0.227 98 D C 0.556 176.794 176.300 -0.103 0.000 1.012 98 D CA 0.397 54.310 54.000 -0.145 0.000 0.905 98 D CB -0.120 40.620 40.800 -0.099 0.000 0.895 98 D HN 0.303 nan 8.370 nan 0.000 0.532 99 N N -0.276 118.357 118.700 -0.111 0.000 2.299 99 N HA 0.058 4.798 4.740 0.000 0.000 0.187 99 N C 1.241 176.700 175.510 -0.084 0.000 1.099 99 N CA 0.680 53.685 53.050 -0.074 0.000 0.867 99 N CB 1.157 39.610 38.487 -0.057 0.000 0.974 99 N HN 0.186 nan 8.380 nan 0.000 0.477 100 G N 0.797 109.526 108.800 -0.118 0.000 2.130 100 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 100 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 100 G C -0.083 174.740 174.900 -0.128 0.000 0.999 100 G CA 0.452 45.468 45.100 -0.142 0.000 0.686 100 G HN 0.534 nan 8.290 nan 0.000 0.515 101 S N -0.991 114.645 115.700 -0.107 0.000 2.568 101 S HA 0.982 5.452 4.470 0.000 0.000 0.293 101 S C -0.023 174.559 174.600 -0.030 0.000 1.089 101 S CA 0.499 58.657 58.200 -0.071 0.000 0.945 101 S CB 2.715 65.879 63.200 -0.059 0.000 1.077 101 S HN 1.952 nan 8.310 nan 0.000 0.485 102 G N 1.373 110.174 108.800 0.001 0.000 2.673 102 G HA2 0.544 4.504 3.960 0.000 0.000 0.292 102 G HA3 0.544 4.504 3.960 0.000 0.000 0.292 102 G C -1.744 173.164 174.900 0.013 0.000 1.450 102 G CA -0.927 44.217 45.100 0.074 0.000 0.837 102 G HN 0.962 nan 8.290 nan 0.000 0.505 103 Q N 0.038 119.856 119.800 0.030 0.000 2.230 103 Q HA 0.392 4.732 4.340 0.000 0.000 0.248 103 Q C 0.025 176.070 176.000 0.074 0.000 0.915 103 Q CA -0.936 54.860 55.803 -0.013 0.000 0.900 103 Q CB 1.534 30.266 28.738 -0.011 0.000 1.229 103 Q HN 0.466 nan 8.270 nan 0.000 0.439 104 Y N 1.471 121.743 120.300 -0.046 0.000 2.207 104 Y HA -0.262 4.288 4.550 0.000 0.000 0.287 104 Y C 2.739 178.585 175.900 -0.091 0.000 1.156 104 Y CA 1.586 59.648 58.100 -0.063 0.000 1.182 104 Y CB -0.589 37.837 38.460 -0.057 0.000 0.979 104 Y HN 0.874 nan 8.280 nan 0.000 0.521 105 S N -1.579 114.170 115.700 0.081 0.000 2.383 105 S HA -0.228 4.242 4.470 0.000 0.000 0.229 105 S C 2.162 176.689 174.600 -0.122 0.000 1.030 105 S CA 1.663 59.847 58.200 -0.026 0.000 1.002 105 S CB -1.207 61.975 63.200 -0.029 0.000 0.829 105 S HN 0.581 nan 8.310 nan 0.000 0.467 106 T N 1.131 115.593 114.554 -0.154 0.000 2.904 106 T HA 0.115 4.465 4.350 0.000 0.000 0.267 106 T C 1.739 176.216 174.700 -0.372 0.000 1.059 106 T CA 0.942 62.823 62.100 -0.364 0.000 1.137 106 T CB -0.710 67.920 68.868 -0.397 0.000 0.879 106 T HN 0.461 nan 8.240 nan 0.000 0.467 107 I N 0.474 120.963 120.570 -0.135 0.000 2.226 107 I HA -0.063 4.107 4.170 0.000 0.000 0.245 107 I C 2.447 178.496 176.117 -0.113 0.000 1.100 107 I CA 1.290 62.542 61.300 -0.080 0.000 1.374 107 I CB -0.345 37.683 38.000 0.045 0.000 1.057 107 I HN 0.271 nan 8.210 nan 0.000 0.413 108 I N 0.777 121.275 120.570 -0.119 0.000 2.163 108 I HA -0.320 3.850 4.170 0.000 0.000 0.243 108 I C 2.792 178.845 176.117 -0.106 0.000 1.085 108 I CA 1.554 62.785 61.300 -0.113 0.000 1.347 108 I CB -0.482 37.452 38.000 -0.111 0.000 1.044 108 I HN 0.192 nan 8.210 nan 0.000 0.408 109 A N 0.758 123.477 122.820 -0.169 0.000 1.902 109 A HA -0.138 4.182 4.320 0.000 0.000 0.217 109 A C 2.438 180.008 177.584 -0.022 0.000 1.181 109 A CA 1.895 53.856 52.037 -0.127 0.000 0.623 109 A CB -1.485 17.398 19.000 -0.196 0.000 0.818 109 A HN 0.480 nan 8.150 nan 0.000 0.443 110 G N -0.668 108.030 108.800 -0.171 0.000 2.440 110 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 110 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 110 G C 1.647 176.640 174.900 0.156 0.000 1.154 110 G CA 1.229 46.396 45.100 0.111 0.000 0.767 110 G HN 0.472 nan 8.290 nan 0.000 0.552 111 M N 0.480 120.104 119.600 0.039 0.000 2.086 111 M HA -0.045 4.435 4.480 0.000 0.000 0.261 111 M C 2.136 178.436 176.300 -0.001 0.000 1.067 111 M CA 1.444 56.750 55.300 0.010 0.000 1.116 111 M CB -0.351 32.232 32.600 -0.029 0.000 1.348 111 M HN 0.074 nan 8.290 nan 0.000 0.407 112 D N 0.025 120.432 120.400 0.012 0.000 2.178 112 D HA -0.156 4.484 4.640 0.000 0.000 0.201 112 D C 1.667 177.968 176.300 0.001 0.000 0.980 112 D CA 1.144 55.141 54.000 -0.004 0.000 0.842 112 D CB -0.331 40.471 40.800 0.004 0.000 0.948 112 D HN 0.289 nan 8.370 nan 0.000 0.472 113 F N 1.633 121.565 119.950 -0.031 0.000 2.102 113 F HA -0.228 4.299 4.527 0.000 0.000 0.298 113 F C 2.186 177.912 175.800 -0.124 0.000 1.105 113 F CA 1.110 59.093 58.000 -0.028 0.000 1.239 113 F CB -0.348 38.694 39.000 0.070 0.000 0.991 113 F HN -0.225 nan 8.300 nan 0.000 0.474 114 V N 0.950 120.746 119.914 -0.198 0.000 2.287 114 V HA -0.336 3.784 4.120 0.000 0.000 0.248 114 V C 2.810 178.604 176.094 -0.501 0.000 1.053 114 V CA 1.928 63.897 62.300 -0.551 0.000 1.027 114 V CB -1.773 29.726 31.823 -0.539 0.000 0.646 114 V HN 0.515 nan 8.190 nan 0.000 0.447 115 A N -0.773 121.870 122.820 -0.296 0.000 2.024 115 A HA -0.240 4.080 4.320 0.000 0.000 0.220 115 A C 2.530 179.973 177.584 -0.236 0.000 1.164 115 A CA 2.322 54.226 52.037 -0.221 0.000 0.643 115 A CB -0.556 18.361 19.000 -0.139 0.000 0.806 115 A HN 0.518 nan 8.150 nan 0.000 0.451 116 S N -0.840 114.678 115.700 -0.304 0.000 2.404 116 S HA -0.114 4.357 4.470 0.000 0.000 0.223 116 S C 1.775 176.169 174.600 -0.343 0.000 1.040 116 S CA 1.264 59.293 58.200 -0.284 0.000 0.957 116 S CB -0.347 62.696 63.200 -0.262 0.000 0.826 116 S HN 0.599 nan 8.310 nan 0.000 0.491 117 D N 1.554 121.613 120.400 -0.569 0.000 2.144 117 D HA -0.165 4.475 4.640 0.000 0.000 0.199 117 D C 2.029 178.172 176.300 -0.262 0.000 0.984 117 D CA 1.486 55.158 54.000 -0.548 0.000 0.834 117 D CB -0.210 40.053 40.800 -0.894 0.000 0.955 117 D HN 0.673 nan 8.370 nan 0.000 0.465 118 K N -0.091 120.180 120.400 -0.214 0.000 2.280 118 K HA -0.141 4.179 4.320 0.000 0.000 0.202 118 K C 1.430 178.006 176.600 -0.040 0.000 1.047 118 K CA 1.421 57.692 56.287 -0.027 0.000 0.942 118 K CB -0.371 32.132 32.500 0.004 0.000 0.739 118 K HN 0.191 nan 8.250 nan 0.000 0.457 119 N N 1.139 119.783 118.700 -0.093 0.000 2.396 119 N HA -0.115 4.625 4.740 0.000 0.000 0.180 119 N C 0.311 175.786 175.510 -0.057 0.000 1.028 119 N CA 1.213 54.221 53.050 -0.069 0.000 0.893 119 N CB -0.091 38.345 38.487 -0.085 0.000 0.967 119 N HN 0.561 nan 8.380 nan 0.000 0.440 120 N N -0.101 118.554 118.700 -0.075 0.000 2.273 120 N HA 0.132 4.872 4.740 0.000 0.000 0.231 120 N C -0.637 174.842 175.510 -0.051 0.000 1.134 120 N CA -0.216 52.798 53.050 -0.061 0.000 0.856 120 N CB 0.552 38.998 38.487 -0.070 0.000 1.068 120 N HN -0.089 nan 8.380 nan 0.000 0.510 121 R N 0.114 120.594 120.500 -0.033 0.000 2.778 121 R HA 0.283 4.623 4.340 0.000 0.000 0.277 121 R C -1.046 175.282 176.300 0.047 0.000 0.977 121 R CA -0.744 55.356 56.100 -0.000 0.000 0.950 121 R CB 1.022 31.314 30.300 -0.014 0.000 1.165 121 R HN 0.108 nan 8.270 nan 0.000 0.474 122 N N 0.579 119.321 118.700 0.071 0.000 2.602 122 N HA 0.122 4.862 4.740 0.000 0.000 0.238 122 N C -0.999 174.557 175.510 0.077 0.000 1.084 122 N CA -0.144 52.943 53.050 0.060 0.000 0.952 122 N CB 0.240 38.753 38.487 0.043 0.000 1.244 122 N HN 0.432 nan 8.380 nan 0.000 0.512 123 c N 5.251 123.896 118.600 0.075 0.000 3.094 123 c HA 0.299 4.870 4.570 0.000 0.000 0.262 123 c C -0.924 173.192 174.090 0.043 0.000 1.459 123 c CA -1.169 55.205 56.329 0.075 0.000 1.570 123 c CB -0.013 42.569 42.510 0.121 0.000 2.056 123 c HN 0.636 nan 8.230 nan 0.000 0.499 124 P HA -0.192 nan 4.420 nan 0.000 0.217 124 P C 1.394 178.699 177.300 0.008 0.000 1.148 124 P CA 1.609 64.717 63.100 0.014 0.000 0.834 124 P CB 0.190 31.894 31.700 0.007 0.000 0.783 125 K N -1.050 119.354 120.400 0.008 0.000 2.426 125 K HA 0.299 4.619 4.320 0.000 0.000 0.193 125 K C 1.236 177.839 176.600 0.005 0.000 1.028 125 K CA 0.627 56.913 56.287 -0.003 0.000 1.047 125 K CB 0.216 32.709 32.500 -0.012 0.000 0.821 125 K HN 0.298 nan 8.250 nan 0.000 0.513 126 G N -0.109 108.706 108.800 0.025 0.000 2.357 126 G HA2 -0.018 3.942 3.960 0.000 0.000 0.643 126 G HA3 -0.018 3.942 3.960 0.000 0.000 0.643 126 G C -1.596 173.344 174.900 0.067 0.000 1.358 126 G CA -0.955 44.167 45.100 0.036 0.000 0.986 126 G HN -0.119 nan 8.290 nan 0.000 0.620 127 V N -0.318 119.648 119.914 0.087 0.000 2.709 127 V HA 0.807 4.927 4.120 0.000 0.000 0.308 127 V C -0.001 176.174 176.094 0.135 0.000 1.062 127 V CA -0.772 61.616 62.300 0.146 0.000 0.901 127 V CB 1.769 33.703 31.823 0.184 0.000 1.003 127 V HN 1.083 nan 8.190 nan 0.000 0.425 128 V N 2.374 122.391 119.914 0.171 0.000 2.876 128 V HA 0.939 5.059 4.120 0.000 0.000 0.312 128 V C -0.082 176.136 176.094 0.208 0.000 1.085 128 V CA -0.593 61.793 62.300 0.143 0.000 0.945 128 V CB 2.103 33.986 31.823 0.101 0.000 1.017 128 V HN 1.075 nan 8.190 nan 0.000 0.428 129 A N 1.976 124.889 122.820 0.155 0.000 2.356 129 A HA 0.828 5.148 4.320 0.000 0.000 0.310 129 A C -0.473 177.182 177.584 0.118 0.000 1.075 129 A CA -0.519 51.618 52.037 0.167 0.000 0.746 129 A CB 1.853 20.919 19.000 0.110 0.000 1.221 129 A HN 0.809 nan 8.150 nan 0.000 0.443 130 S N 1.928 117.701 115.700 0.122 0.000 2.530 130 S HA 0.626 5.096 4.470 0.000 0.000 0.322 130 S C -1.248 173.411 174.600 0.099 0.000 1.085 130 S CA -0.384 57.872 58.200 0.094 0.000 1.096 130 S CB -0.110 63.135 63.200 0.075 0.000 0.988 130 S HN 0.545 nan 8.310 nan 0.000 0.466 131 L N 4.777 126.054 121.223 0.089 0.000 2.337 131 L HA 0.423 4.763 4.340 0.000 0.000 0.269 131 L C 0.204 177.135 176.870 0.102 0.000 1.018 131 L CA -0.020 54.876 54.840 0.093 0.000 0.876 131 L CB 1.653 43.755 42.059 0.071 0.000 1.236 131 L HN 0.561 nan 8.230 nan 0.000 0.436 132 S N 4.768 120.551 115.700 0.137 0.000 3.812 132 S HA 0.575 5.045 4.470 0.000 0.000 0.195 132 S C -0.277 174.434 174.600 0.185 0.000 1.460 132 S CA -0.458 57.849 58.200 0.178 0.000 1.052 132 S CB -0.639 62.692 63.200 0.218 0.000 1.385 132 S HN 0.410 nan 8.310 nan 0.000 0.490 133 L N -2.380 118.912 121.223 0.115 0.000 2.765 133 L HA 1.087 5.427 4.340 0.000 0.000 0.263 133 L C -0.429 176.496 176.870 0.091 0.000 1.068 133 L CA -0.800 54.089 54.840 0.082 0.000 0.903 133 L CB 0.862 42.964 42.059 0.073 0.000 1.512 133 L HN 0.179 nan 8.230 nan 0.000 0.404 134 G N -2.043 106.822 108.800 0.109 0.000 2.358 134 G HA2 0.645 4.605 3.960 0.000 0.000 0.301 134 G HA3 0.645 4.605 3.960 0.000 0.000 0.301 134 G C -1.110 173.912 174.900 0.204 0.000 1.539 134 G CA 0.108 45.305 45.100 0.162 0.000 0.893 134 G HN 1.352 nan 8.290 nan 0.000 0.636 135 G N -1.274 107.713 108.800 0.312 0.000 2.846 135 G HA2 0.842 4.802 3.960 0.000 0.000 0.299 135 G HA3 0.842 4.802 3.960 0.000 0.000 0.299 135 G C 0.366 175.474 174.900 0.346 0.000 1.242 135 G CA 0.414 45.692 45.100 0.296 0.000 0.800 135 G HN 1.646 nan 8.290 nan 0.000 0.538 136 G N -1.275 107.650 108.800 0.208 0.000 2.491 136 G HA2 0.377 4.337 3.960 0.000 0.000 0.238 136 G HA3 0.377 4.337 3.960 0.000 0.000 0.238 136 G C -0.143 174.848 174.900 0.152 0.000 1.277 136 G CA -0.060 45.084 45.100 0.074 0.000 0.851 136 G HN 0.747 nan 8.290 nan 0.000 0.573 137 Y N 1.380 121.645 120.300 -0.059 0.000 2.895 137 Y HA 0.225 4.776 4.550 0.000 0.000 0.334 137 Y C 0.702 176.609 175.900 0.010 0.000 1.261 137 Y CA 1.182 59.263 58.100 -0.031 0.000 1.560 137 Y CB 0.502 38.918 38.460 -0.074 0.000 1.253 137 Y HN 0.511 nan 8.280 nan 0.000 0.582 138 S N 3.921 119.168 115.700 -0.756 0.000 2.720 138 S HA 0.267 4.737 4.470 0.000 0.000 0.278 138 S C 0.434 174.582 174.600 -0.753 0.000 1.172 138 S CA -0.226 57.637 58.200 -0.561 0.000 1.019 138 S CB 0.610 63.559 63.200 -0.420 0.000 1.049 138 S HN 0.893 nan 8.310 nan 0.000 0.483 139 S N 3.717 119.097 115.700 -0.534 0.000 2.447 139 S HA -0.069 4.401 4.470 0.000 0.000 0.233 139 S C 1.690 176.148 174.600 -0.237 0.000 1.006 139 S CA 1.350 59.352 58.200 -0.330 0.000 0.957 139 S CB -0.496 62.676 63.200 -0.046 0.000 0.773 139 S HN 0.616 nan 8.310 nan 0.000 0.507 140 S N 1.438 117.002 115.700 -0.226 0.000 2.368 140 S HA 0.004 4.474 4.470 0.000 0.000 0.224 140 S C 1.929 176.382 174.600 -0.245 0.000 1.029 140 S CA 1.155 59.241 58.200 -0.189 0.000 0.988 140 S CB -0.544 62.570 63.200 -0.143 0.000 0.838 140 S HN 0.428 nan 8.310 nan 0.000 0.462 141 V N 2.760 122.446 119.914 -0.380 0.000 2.358 141 V HA -0.141 3.979 4.120 0.000 0.000 0.246 141 V C 2.111 178.038 176.094 -0.279 0.000 1.047 141 V CA 1.542 63.593 62.300 -0.414 0.000 1.035 141 V CB -0.819 30.573 31.823 -0.719 0.000 0.658 141 V HN 0.376 nan 8.190 nan 0.000 0.452 142 N N 0.093 118.616 118.700 -0.294 0.000 2.120 142 N HA -0.154 4.586 4.740 0.000 0.000 0.188 142 N C 2.134 177.565 175.510 -0.133 0.000 1.024 142 N CA 1.814 54.743 53.050 -0.201 0.000 0.852 142 N CB -0.496 37.864 38.487 -0.211 0.000 1.003 142 N HN 0.471 nan 8.380 nan 0.000 0.424 143 S N -0.006 115.613 115.700 -0.136 0.000 2.402 143 S HA 0.045 4.515 4.470 0.000 0.000 0.229 143 S C 1.956 176.505 174.600 -0.085 0.000 1.021 143 S CA 1.070 59.216 58.200 -0.090 0.000 0.974 143 S CB -0.253 62.900 63.200 -0.079 0.000 0.800 143 S HN 0.339 nan 8.310 nan 0.000 0.484 144 A N 1.567 124.323 122.820 -0.107 0.000 1.902 144 A HA 0.189 4.509 4.320 0.000 0.000 0.217 144 A C 2.527 180.067 177.584 -0.073 0.000 1.181 144 A CA 1.891 53.874 52.037 -0.090 0.000 0.623 144 A CB -1.493 17.445 19.000 -0.104 0.000 0.818 144 A HN 0.852 nan 8.150 nan 0.000 0.443 145 A N -0.153 122.620 122.820 -0.078 0.000 1.902 145 A HA 0.148 4.468 4.320 0.000 0.000 0.217 145 A C 2.511 180.072 177.584 -0.039 0.000 1.181 145 A CA 2.129 54.135 52.037 -0.052 0.000 0.623 145 A CB -1.035 17.936 19.000 -0.049 0.000 0.818 145 A HN 1.093 nan 8.150 nan 0.000 0.443 146 A N -0.272 122.523 122.820 -0.041 0.000 1.902 146 A HA -0.179 4.141 4.320 0.000 0.000 0.217 146 A C 2.256 179.822 177.584 -0.029 0.000 1.181 146 A CA 1.557 53.576 52.037 -0.029 0.000 0.623 146 A CB -0.470 18.514 19.000 -0.027 0.000 0.818 146 A HN 0.557 nan 8.150 nan 0.000 0.443 147 R N -1.312 119.165 120.500 -0.039 0.000 2.073 147 R HA -0.107 4.233 4.340 0.000 0.000 0.234 147 R C 2.116 178.391 176.300 -0.041 0.000 1.134 147 R CA 1.414 57.490 56.100 -0.039 0.000 0.952 147 R CB -0.607 29.666 30.300 -0.045 0.000 0.850 147 R HN 0.475 nan 8.270 nan 0.000 0.433 148 L N 1.410 122.607 121.223 -0.045 0.000 2.042 148 L HA -0.229 4.111 4.340 0.000 0.000 0.210 148 L C 2.404 179.254 176.870 -0.034 0.000 1.076 148 L CA 1.864 56.674 54.840 -0.049 0.000 0.749 148 L CB -0.546 41.484 42.059 -0.048 0.000 0.893 148 L HN 0.090 nan 8.230 nan 0.000 0.432 149 Q N -1.032 118.756 119.800 -0.021 0.000 2.046 149 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 149 Q C 2.499 178.493 176.000 -0.010 0.000 0.975 149 Q CA 2.160 57.958 55.803 -0.008 0.000 0.836 149 Q CB -0.558 28.179 28.738 -0.001 0.000 0.896 149 Q HN 0.564 nan 8.270 nan 0.000 0.428 150 S N -0.534 115.157 115.700 -0.016 0.000 2.383 150 S HA -0.196 4.274 4.470 0.000 0.000 0.229 150 S C 1.952 176.540 174.600 -0.020 0.000 1.030 150 S CA 1.757 59.947 58.200 -0.016 0.000 1.002 150 S CB -0.718 62.471 63.200 -0.019 0.000 0.829 150 S HN 0.661 nan 8.310 nan 0.000 0.467 151 S N 0.032 115.714 115.700 -0.030 0.000 2.442 151 S HA 0.179 4.649 4.470 0.000 0.000 0.236 151 S C 1.497 176.080 174.600 -0.028 0.000 1.007 151 S CA 1.389 59.567 58.200 -0.037 0.000 0.965 151 S CB -0.717 62.448 63.200 -0.058 0.000 0.773 151 S HN 1.567 nan 8.310 nan 0.000 0.504 152 G N -0.570 108.220 108.800 -0.017 0.000 2.145 152 G HA2 -0.092 3.868 3.960 0.000 0.000 0.145 152 G HA3 -0.092 3.868 3.960 0.000 0.000 0.145 152 G C -0.271 174.633 174.900 0.007 0.000 1.017 152 G CA -0.224 44.873 45.100 -0.005 0.000 0.682 152 G HN 0.651 nan 8.290 nan 0.000 0.504 153 V N 2.309 122.226 119.914 0.005 0.000 2.483 153 V HA 0.685 4.805 4.120 0.000 0.000 0.295 153 V C 0.735 176.849 176.094 0.032 0.000 1.035 153 V CA -0.937 61.377 62.300 0.025 0.000 0.896 153 V CB 1.790 33.617 31.823 0.006 0.000 0.986 153 V HN 0.416 nan 8.190 nan 0.000 0.447 154 M N 5.968 125.599 119.600 0.051 0.000 2.156 154 M HA 0.333 4.813 4.480 0.000 0.000 0.345 154 M C -1.054 175.280 176.300 0.056 0.000 1.398 154 M CA 0.191 55.522 55.300 0.051 0.000 1.148 154 M CB 0.694 33.328 32.600 0.058 0.000 1.663 154 M HN 0.421 nan 8.290 nan 0.000 0.464 155 V N 5.740 125.680 119.914 0.044 0.000 2.370 155 V HA 0.675 4.795 4.120 0.000 0.000 0.279 155 V C 0.175 176.296 176.094 0.046 0.000 1.029 155 V CA -0.763 61.563 62.300 0.043 0.000 0.870 155 V CB 0.978 32.816 31.823 0.025 0.000 0.984 155 V HN 0.928 nan 8.190 nan 0.000 0.451 156 A N 5.188 128.041 122.820 0.054 0.000 2.331 156 A HA 0.899 5.219 4.320 0.000 0.000 0.320 156 A C -0.555 177.060 177.584 0.051 0.000 1.138 156 A CA -0.541 51.527 52.037 0.052 0.000 0.790 156 A CB 1.714 20.751 19.000 0.062 0.000 1.206 156 A HN 1.346 nan 8.150 nan 0.000 0.470 157 V N -0.149 119.790 119.914 0.041 0.000 2.914 157 V HA 0.936 5.056 4.120 0.000 0.000 0.314 157 V C 0.249 176.366 176.094 0.040 0.000 1.084 157 V CA -0.481 61.845 62.300 0.043 0.000 0.963 157 V CB 1.300 33.143 31.823 0.034 0.000 1.025 157 V HN 1.774 nan 8.190 nan 0.000 0.432 158 A N 2.602 125.454 122.820 0.053 0.000 2.425 158 A HA 0.733 5.053 4.320 0.000 0.000 0.249 158 A C 1.402 178.999 177.584 0.021 0.000 1.084 158 A CA 0.173 52.239 52.037 0.049 0.000 0.781 158 A CB 0.795 19.839 19.000 0.075 0.000 1.019 158 A HN 2.151 nan 8.150 nan 0.000 0.490 159 A N 1.757 124.574 122.820 -0.006 0.000 2.066 159 A HA 0.470 4.790 4.320 0.000 0.000 0.218 159 A C 1.434 178.968 177.584 -0.083 0.000 1.157 159 A CA 1.431 53.443 52.037 -0.042 0.000 0.670 159 A CB -0.888 18.061 19.000 -0.085 0.000 0.804 159 A HN 2.838 nan 8.150 nan 0.000 0.453 160 G N -1.213 107.549 108.800 -0.064 0.000 2.629 160 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 160 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 160 G C -0.779 174.068 174.900 -0.089 0.000 1.232 160 G CA -0.279 44.728 45.100 -0.155 0.000 0.803 160 G HN 0.245 nan 8.290 nan 0.000 0.638 161 N N 1.116 119.775 118.700 -0.069 0.000 2.635 161 N HA 0.168 4.908 4.740 0.000 0.000 0.307 161 N C 0.721 176.266 175.510 0.057 0.000 1.433 161 N CA -0.408 52.694 53.050 0.086 0.000 0.973 161 N CB 0.321 38.794 38.487 -0.023 0.000 1.304 161 N HN 0.535 nan 8.380 nan 0.000 0.507 162 N N 0.795 119.465 118.700 -0.051 0.000 2.205 162 N HA -0.021 4.719 4.740 0.000 0.000 0.201 162 N C 0.081 175.633 175.510 0.069 0.000 1.128 162 N CA -0.057 52.983 53.050 -0.017 0.000 0.867 162 N CB 0.291 38.711 38.487 -0.111 0.000 0.996 162 N HN 0.138 nan 8.380 nan 0.000 0.503 163 N N 0.737 119.505 118.700 0.114 0.000 2.727 163 N HA -0.212 4.528 4.740 0.000 0.000 0.249 163 N C -0.904 174.729 175.510 0.205 0.000 1.048 163 N CA 0.721 53.900 53.050 0.215 0.000 0.714 163 N CB -1.013 37.597 38.487 0.205 0.000 0.959 163 N HN 0.462 nan 8.380 nan 0.000 0.544 164 A N -0.760 122.015 122.820 -0.076 0.000 2.483 164 A HA 0.532 4.852 4.320 0.000 0.000 0.286 164 A C -0.860 176.294 177.584 -0.716 0.000 1.207 164 A CA -0.448 51.453 52.037 -0.227 0.000 0.764 164 A CB 0.912 19.950 19.000 0.062 0.000 1.341 164 A HN 0.249 nan 8.150 nan 0.000 0.428 165 D N 0.653 120.772 120.400 -0.468 0.000 2.371 165 D HA 0.361 5.001 4.640 0.000 0.000 0.256 165 D C 1.189 177.454 176.300 -0.059 0.000 1.193 165 D CA 0.681 54.452 54.000 -0.383 0.000 0.881 165 D CB 1.513 42.242 40.800 -0.119 0.000 1.143 165 D HN 0.540 nan 8.370 nan 0.000 0.473 166 A N 5.112 127.887 122.820 -0.076 0.000 2.172 166 A HA -0.169 4.151 4.320 0.000 0.000 0.216 166 A C 2.045 179.746 177.584 0.196 0.000 1.154 166 A CA 0.881 52.980 52.037 0.103 0.000 0.701 166 A CB -0.349 18.653 19.000 0.004 0.000 0.789 166 A HN 0.771 nan 8.150 nan 0.000 0.465 167 R N 0.000 120.562 120.500 0.103 0.000 2.200 167 R HA -0.119 4.221 4.340 0.000 0.000 0.234 167 R C 0.704 177.049 176.300 0.075 0.000 1.127 167 R CA 1.891 58.039 56.100 0.079 0.000 0.989 167 R CB -0.741 29.570 30.300 0.019 0.000 0.869 167 R HN 0.585 nan 8.270 nan 0.000 0.459 168 N N -0.869 117.863 118.700 0.052 0.000 2.322 168 N HA 0.071 4.811 4.740 0.000 0.000 0.194 168 N C -1.021 174.264 175.510 -0.375 0.000 1.126 168 N CA -0.099 52.840 53.050 -0.186 0.000 0.845 168 N CB 0.283 38.571 38.487 -0.333 0.000 0.976 168 N HN 0.150 nan 8.380 nan 0.000 0.475 169 Y N -0.669 119.714 120.300 0.138 0.000 2.536 169 Y HA 0.511 5.061 4.550 -0.000 0.000 0.347 169 Y C -0.142 175.815 175.900 0.095 0.000 1.000 169 Y CA -1.081 57.090 58.100 0.118 0.000 1.051 169 Y CB 1.862 40.362 38.460 0.067 0.000 1.259 169 Y HN -0.284 nan 8.280 nan 0.000 0.468 170 S N 2.377 118.192 115.700 0.190 0.000 2.536 170 S HA 0.353 4.823 4.470 0.000 0.000 0.287 170 S C -2.463 172.159 174.600 0.036 0.000 1.101 170 S CA -1.307 56.904 58.200 0.017 0.000 0.950 170 S CB 2.063 65.132 63.200 -0.217 0.000 1.056 170 S HN 0.442 nan 8.310 nan 0.000 0.481 171 P HA 0.196 nan 4.420 nan 0.000 0.253 171 P C 1.000 178.307 177.300 0.012 0.000 1.260 171 P CA 0.030 63.104 63.100 -0.043 0.000 0.800 171 P CB -0.200 31.470 31.700 -0.051 0.000 1.162 172 A N 1.507 124.363 122.820 0.060 0.000 1.958 172 A HA -0.236 4.084 4.320 0.000 0.000 0.221 172 A C 2.275 179.900 177.584 0.068 0.000 1.178 172 A CA 2.566 54.643 52.037 0.066 0.000 0.642 172 A CB -1.474 17.578 19.000 0.088 0.000 0.816 172 A HN 0.414 nan 8.150 nan 0.000 0.453 173 S N -0.726 115.033 115.700 0.099 0.000 2.558 173 S HA 0.093 4.564 4.470 0.000 0.000 0.217 173 S C 0.595 175.251 174.600 0.092 0.000 0.975 173 S CA 0.492 58.766 58.200 0.124 0.000 0.912 173 S CB -0.169 63.167 63.200 0.227 0.000 0.776 173 S HN 0.493 nan 8.310 nan 0.000 0.526 174 E N 3.549 123.777 120.200 0.046 0.000 2.265 174 E HA 0.219 4.569 4.350 0.000 0.000 0.272 174 E C -1.733 174.883 176.600 0.027 0.000 1.067 174 E CA -2.351 54.064 56.400 0.025 0.000 0.900 174 E CB 0.883 30.575 29.700 -0.013 0.000 1.017 174 E HN 0.131 nan 8.360 nan 0.000 0.431 175 P HA -0.113 nan 4.420 nan 0.000 0.221 175 P C 0.848 178.161 177.300 0.021 0.000 1.150 175 P CA 1.074 64.191 63.100 0.028 0.000 0.800 175 P CB 0.094 31.812 31.700 0.030 0.000 0.787 176 S N -1.229 114.481 115.700 0.016 0.000 2.561 176 S HA 0.075 4.545 4.470 0.000 0.000 0.225 176 S C 0.907 175.516 174.600 0.015 0.000 0.977 176 S CA 0.108 58.316 58.200 0.014 0.000 0.926 176 S CB -1.369 61.836 63.200 0.008 0.000 0.769 176 S HN 0.096 nan 8.310 nan 0.000 0.533 177 V N -2.255 117.668 119.914 0.015 0.000 3.177 177 V HA 0.642 4.762 4.120 0.000 0.000 0.319 177 V C 0.012 176.120 176.094 0.022 0.000 1.125 177 V CA -1.476 60.835 62.300 0.018 0.000 1.029 177 V CB 1.013 32.844 31.823 0.012 0.000 1.119 177 V HN 0.232 nan 8.190 nan 0.000 0.452 178 c N 2.146 120.762 118.600 0.027 0.000 2.225 178 c HA 0.645 5.215 4.570 0.000 0.000 0.328 178 c C 0.700 174.800 174.090 0.015 0.000 1.187 178 c CA 0.110 56.455 56.329 0.027 0.000 1.665 178 c CB -0.825 41.710 42.510 0.042 0.000 2.253 178 c HN 1.007 nan 8.230 nan 0.000 0.497 179 T N 5.505 120.057 114.554 -0.002 0.000 2.743 179 T HA 0.393 4.743 4.350 0.000 0.000 0.293 179 T C -0.142 174.518 174.700 -0.066 0.000 0.945 179 T CA -0.162 61.925 62.100 -0.022 0.000 1.030 179 T CB 0.740 69.595 68.868 -0.021 0.000 0.912 179 T HN 0.503 nan 8.240 nan 0.000 0.483 180 V N 3.260 123.137 119.914 -0.062 0.000 2.417 180 V HA 0.714 4.834 4.120 0.000 0.000 0.291 180 V C 0.817 176.816 176.094 -0.158 0.000 1.024 180 V CA -0.813 61.429 62.300 -0.097 0.000 0.861 180 V CB 1.712 33.531 31.823 -0.008 0.000 0.985 180 V HN 0.986 nan 8.190 nan 0.000 0.436 181 G N 2.595 111.159 108.800 -0.392 0.000 2.488 181 G HA2 0.718 4.678 3.960 0.000 0.000 0.318 181 G HA3 0.718 4.678 3.960 0.000 0.000 0.318 181 G C -0.486 174.442 174.900 0.046 0.000 1.188 181 G CA -0.278 44.550 45.100 -0.454 0.000 0.944 181 G HN 1.073 nan 8.290 nan 0.000 0.495 182 A N 0.002 123.001 122.820 0.300 0.000 2.325 182 A HA 0.824 5.144 4.320 0.000 0.000 0.333 182 A C 0.331 178.114 177.584 0.332 0.000 1.155 182 A CA -0.092 52.141 52.037 0.327 0.000 0.814 182 A CB 1.255 20.442 19.000 0.310 0.000 1.206 182 A HN 1.656 nan 8.150 nan 0.000 0.482 183 S N 0.699 116.548 115.700 0.249 0.000 2.634 183 S HA 0.776 5.246 4.470 0.000 0.000 0.296 183 S C -0.918 173.825 174.600 0.238 0.000 1.104 183 S CA -0.497 57.789 58.200 0.145 0.000 0.920 183 S CB 1.644 64.894 63.200 0.082 0.000 1.111 183 S HN 0.858 nan 8.310 nan 0.000 0.493 184 D N -0.844 119.618 120.400 0.103 0.000 2.442 184 D HA 0.322 4.962 4.640 0.000 0.000 0.254 184 D C 1.128 177.164 176.300 -0.440 0.000 1.069 184 D CA -1.103 52.889 54.000 -0.014 0.000 1.017 184 D CB 0.673 41.454 40.800 -0.031 0.000 1.172 184 D HN 0.688 nan 8.370 nan 0.000 0.561 185 R N -0.756 119.052 120.500 -1.153 0.000 2.285 185 R HA -0.107 4.233 4.340 0.000 0.000 0.213 185 R C 0.196 175.887 176.300 -1.015 0.000 1.068 185 R CA 0.969 56.041 56.100 -1.714 0.000 1.004 185 R CB -0.565 28.492 30.300 -2.071 0.000 0.873 185 R HN 0.448 nan 8.270 nan 0.000 0.467 186 Y N 1.224 121.308 120.300 -0.359 0.000 2.571 186 Y HA 0.212 4.762 4.550 -0.000 0.000 0.275 186 Y C -0.282 175.530 175.900 -0.147 0.000 1.179 186 Y CA -0.529 57.446 58.100 -0.209 0.000 1.242 186 Y CB 0.369 38.726 38.460 -0.172 0.000 1.126 186 Y HN 0.108 nan 8.280 nan 0.000 0.524 187 D N 0.260 120.620 120.400 -0.067 0.000 2.907 187 D HA -0.206 4.434 4.640 0.000 0.000 0.226 187 D C -0.144 176.115 176.300 -0.069 0.000 1.141 187 D CA 0.577 54.549 54.000 -0.046 0.000 0.779 187 D CB -0.978 39.799 40.800 -0.039 0.000 1.095 187 D HN 0.406 nan 8.370 nan 0.000 0.430 188 R N 0.151 120.614 120.500 -0.061 0.000 2.604 188 R HA 0.465 4.805 4.340 0.000 0.000 0.287 188 R C 0.708 176.925 176.300 -0.138 0.000 0.970 188 R CA -0.892 55.152 56.100 -0.094 0.000 0.946 188 R CB 1.752 32.015 30.300 -0.061 0.000 1.127 188 R HN 0.026 nan 8.270 nan 0.000 0.473 189 R N 1.389 121.773 120.500 -0.193 0.000 2.522 189 R HA 0.024 4.364 4.340 0.000 0.000 0.284 189 R C -0.600 175.611 176.300 -0.149 0.000 1.032 189 R CA 0.218 56.200 56.100 -0.196 0.000 1.049 189 R CB 0.530 30.731 30.300 -0.165 0.000 0.956 189 R HN 0.557 nan 8.270 nan 0.000 0.422 190 S N 2.269 117.861 115.700 -0.180 0.000 2.558 190 S HA -0.081 4.389 4.470 0.000 0.000 0.288 190 S C 1.449 175.728 174.600 -0.535 0.000 1.318 190 S CA 0.131 58.060 58.200 -0.452 0.000 1.056 190 S CB 1.242 63.950 63.200 -0.819 0.000 0.853 190 S HN 0.827 nan 8.310 nan 0.000 0.505 191 S N 2.198 117.630 115.700 -0.445 0.000 2.442 191 S HA -0.157 4.313 4.470 0.000 0.000 0.236 191 S C 1.254 175.792 174.600 -0.103 0.000 1.007 191 S CA 1.144 59.228 58.200 -0.193 0.000 0.965 191 S CB -0.632 62.540 63.200 -0.046 0.000 0.773 191 S HN 0.819 nan 8.310 nan 0.000 0.504 192 F N 1.154 121.159 119.950 0.091 0.000 2.746 192 F HA 0.519 5.046 4.527 0.000 0.000 0.297 192 F C 0.921 176.778 175.800 0.095 0.000 1.113 192 F CA -0.725 57.324 58.000 0.082 0.000 1.367 192 F CB -0.905 38.132 39.000 0.061 0.000 1.111 192 F HN 0.121 nan 8.300 nan 0.000 0.590 193 S N 1.590 117.239 115.700 -0.086 0.000 2.549 193 S HA 0.098 4.568 4.470 0.000 0.000 0.286 193 S C 0.203 174.923 174.600 0.200 0.000 1.314 193 S CA -0.426 57.861 58.200 0.145 0.000 1.062 193 S CB -0.286 62.977 63.200 0.106 0.000 0.865 193 S HN 0.506 nan 8.310 nan 0.000 0.498 194 N N 1.929 120.692 118.700 0.106 0.000 2.371 194 N HA 0.403 5.143 4.740 0.000 0.000 0.243 194 N C -0.673 174.900 175.510 0.105 0.000 1.287 194 N CA 0.112 53.148 53.050 -0.024 0.000 0.911 194 N CB 0.338 38.706 38.487 -0.199 0.000 1.142 194 N HN 0.725 nan 8.380 nan 0.000 0.451 195 Y N -2.620 117.714 120.300 0.056 0.000 2.896 195 Y HA 0.834 5.384 4.550 0.000 0.000 0.317 195 Y C 0.026 175.964 175.900 0.063 0.000 1.444 195 Y CA -0.962 57.184 58.100 0.077 0.000 1.084 195 Y CB 0.733 39.274 38.460 0.134 0.000 1.382 195 Y HN 0.710 nan 8.280 nan 0.000 0.471 196 G N -0.325 108.679 108.800 0.340 0.000 2.381 196 G HA2 0.214 4.174 3.960 0.000 0.000 0.672 196 G HA3 0.214 4.174 3.960 0.000 0.000 0.672 196 G C 0.185 175.154 174.900 0.115 0.000 1.324 196 G CA -0.210 45.005 45.100 0.193 0.000 0.975 196 G HN 1.498 nan 8.290 nan 0.000 0.593 197 S N -1.243 114.508 115.700 0.085 0.000 2.447 197 S HA -0.073 4.397 4.470 0.000 0.000 0.233 197 S C 2.532 177.153 174.600 0.036 0.000 1.006 197 S CA 2.601 60.832 58.200 0.052 0.000 0.957 197 S CB -0.438 62.788 63.200 0.043 0.000 0.773 197 S HN 2.069 nan 8.310 nan 0.000 0.507 198 V N -1.270 118.664 119.914 0.034 0.000 2.970 198 V HA 0.252 4.372 4.120 0.000 0.000 0.260 198 V C 0.904 176.998 176.094 0.001 0.000 1.100 198 V CA 0.069 62.384 62.300 0.024 0.000 1.122 198 V CB -1.262 30.582 31.823 0.035 0.000 0.721 198 V HN 0.303 nan 8.190 nan 0.000 0.483 199 L N 1.638 122.851 121.223 -0.017 0.000 2.461 199 L HA 0.253 4.593 4.340 0.000 0.000 0.272 199 L C 1.341 178.180 176.870 -0.052 0.000 1.197 199 L CA 0.915 55.708 54.840 -0.079 0.000 0.836 199 L CB 0.315 42.275 42.059 -0.165 0.000 1.105 199 L HN 0.206 nan 8.230 nan 0.000 0.477 200 D N 1.142 121.503 120.400 -0.066 0.000 2.463 200 D HA 0.231 4.871 4.640 0.000 0.000 0.237 200 D C -0.143 176.158 176.300 0.001 0.000 1.013 200 D CA 0.627 54.618 54.000 -0.015 0.000 0.910 200 D CB 1.221 42.023 40.800 0.004 0.000 1.080 200 D HN 0.242 nan 8.370 nan 0.000 0.498 201 I N -0.620 119.920 120.570 -0.050 0.000 2.908 201 I HA 0.316 4.486 4.170 0.000 0.000 0.300 201 I C -1.945 174.138 176.117 -0.057 0.000 1.385 201 I CA -0.742 60.577 61.300 0.031 0.000 1.004 201 I CB 2.070 40.105 38.000 0.058 0.000 1.309 201 I HN -0.336 nan 8.210 nan 0.000 0.449 202 F N 3.307 123.284 119.950 0.044 0.000 2.507 202 F HA 0.884 5.411 4.527 0.000 0.000 0.327 202 F C 0.791 176.607 175.800 0.025 0.000 1.068 202 F CA -0.032 57.992 58.000 0.040 0.000 0.965 202 F CB 2.176 41.197 39.000 0.034 0.000 1.192 202 F HN 0.516 nan 8.300 nan 0.000 0.476 203 G N 0.935 109.864 108.800 0.215 0.000 2.725 203 G HA2 0.622 4.582 3.960 0.000 0.000 0.288 203 G HA3 0.622 4.582 3.960 0.000 0.000 0.288 203 G C -3.272 171.615 174.900 -0.022 0.000 1.399 203 G CA -1.931 43.195 45.100 0.043 0.000 0.859 203 G HN 0.210 nan 8.290 nan 0.000 0.479 204 P HA 0.266 nan 4.420 nan 0.000 0.267 204 P C 0.534 177.710 177.300 -0.207 0.000 1.209 204 P CA 0.360 63.233 63.100 -0.378 0.000 0.763 204 P CB 1.412 32.395 31.700 -1.194 0.000 0.816 205 G N 1.498 110.391 108.800 0.155 0.000 3.531 205 G HA2 0.047 4.007 3.960 0.000 0.000 0.212 205 G HA3 0.047 4.007 3.960 0.000 0.000 0.212 205 G C -0.250 174.910 174.900 0.434 0.000 1.146 205 G CA 0.087 45.355 45.100 0.279 0.000 0.916 205 G HN 0.428 nan 8.290 nan 0.000 0.637 206 T N 1.423 116.280 114.554 0.505 0.000 2.771 206 T HA 0.501 4.851 4.350 0.000 0.000 0.281 206 T C 0.414 175.412 174.700 0.497 0.000 0.982 206 T CA 0.101 62.488 62.100 0.478 0.000 0.978 206 T CB 1.376 70.456 68.868 0.353 0.000 0.930 206 T HN 0.261 nan 8.240 nan 0.000 0.447 207 S N 2.315 118.223 115.700 0.347 0.000 3.886 207 S HA -0.105 4.365 4.470 0.000 0.000 0.398 207 S C -0.056 174.771 174.600 0.378 0.000 0.931 207 S CA -0.164 58.220 58.200 0.308 0.000 1.217 207 S CB -1.173 62.191 63.200 0.272 0.000 0.874 207 S HN 0.587 nan 8.310 nan 0.000 0.521 208 I N 1.832 122.559 120.570 0.262 0.000 2.312 208 I HA 0.366 4.536 4.170 0.000 0.000 0.290 208 I C 0.286 176.500 176.117 0.162 0.000 1.008 208 I CA -0.663 60.745 61.300 0.179 0.000 1.226 208 I CB 1.077 39.188 38.000 0.184 0.000 1.371 208 I HN 0.370 nan 8.210 nan 0.000 0.468 209 L N 6.548 127.797 121.223 0.044 0.000 2.331 209 L HA 0.502 4.842 4.340 0.000 0.000 0.278 209 L C 0.217 176.865 176.870 -0.370 0.000 1.106 209 L CA 1.046 55.838 54.840 -0.080 0.000 0.824 209 L CB 0.993 43.025 42.059 -0.046 0.000 1.142 209 L HN 0.753 nan 8.230 nan 0.000 0.443 210 S N 1.644 116.986 115.700 -0.595 0.000 2.727 210 S HA 0.627 5.097 4.470 0.000 0.000 0.278 210 S C -0.751 173.427 174.600 -0.704 0.000 1.186 210 S CA -0.096 57.551 58.200 -0.921 0.000 0.836 210 S CB 0.818 63.303 63.200 -1.192 0.000 1.186 210 S HN 0.880 nan 8.310 nan 0.000 0.499 211 T N 0.563 114.786 114.554 -0.551 0.000 2.856 211 T HA 0.407 4.758 4.350 0.000 0.000 0.306 211 T C -0.418 174.338 174.700 0.092 0.000 1.062 211 T CA -0.265 61.615 62.100 -0.367 0.000 1.083 211 T CB 0.364 68.824 68.868 -0.680 0.000 0.984 211 T HN 0.562 nan 8.240 nan 0.000 0.542 212 W N 1.974 123.242 121.300 -0.054 0.000 3.042 212 W HA 0.485 5.145 4.660 -0.000 0.000 0.342 212 W C -0.496 176.109 176.519 0.144 0.000 1.240 212 W CA -1.574 55.812 57.345 0.069 0.000 1.166 212 W CB 1.593 31.091 29.460 0.063 0.000 1.469 212 W HN 0.917 nan 8.180 nan 0.000 0.579 213 I N 0.641 121.111 120.570 -0.166 0.000 3.194 213 I HA 0.513 4.683 4.170 0.000 0.000 0.283 213 I C 1.127 177.313 176.117 0.116 0.000 1.199 213 I CA 0.964 62.237 61.300 -0.044 0.000 1.328 213 I CB 0.145 38.024 38.000 -0.202 0.000 1.404 213 I HN 0.766 nan 8.210 nan 0.000 0.618 214 G N 1.850 110.692 108.800 0.070 0.000 2.160 214 G HA2 -0.070 3.890 3.960 0.000 0.000 0.251 214 G HA3 -0.070 3.890 3.960 0.000 0.000 0.251 214 G C 0.962 175.875 174.900 0.022 0.000 1.008 214 G CA 0.319 45.454 45.100 0.058 0.000 0.724 214 G HN 2.239 nan 8.290 nan 0.000 0.514 215 G N -1.532 107.254 108.800 -0.023 0.000 2.249 215 G HA2 0.099 4.059 3.960 0.000 0.000 0.273 215 G HA3 0.099 4.059 3.960 0.000 0.000 0.273 215 G C 0.725 175.573 174.900 -0.087 0.000 1.036 215 G CA 1.529 46.431 45.100 -0.329 0.000 0.824 215 G HN 2.326 nan 8.290 nan 0.000 0.504 216 S N -1.408 114.416 115.700 0.207 0.000 2.753 216 S HA 0.937 5.407 4.470 0.000 0.000 0.302 216 S C 0.011 174.783 174.600 0.288 0.000 1.104 216 S CA 0.292 58.625 58.200 0.222 0.000 0.968 216 S CB 2.247 65.564 63.200 0.195 0.000 1.278 216 S HN 1.620 nan 8.310 nan 0.000 0.549 217 T N -1.672 112.960 114.554 0.131 0.000 2.900 217 T HA 0.839 5.189 4.350 0.000 0.000 0.303 217 T C -0.873 173.790 174.700 -0.061 0.000 1.142 217 T CA -1.041 61.054 62.100 -0.008 0.000 1.007 217 T CB 1.781 70.552 68.868 -0.161 0.000 1.156 217 T HN 1.193 nan 8.240 nan 0.000 0.490 218 R N -0.431 120.012 120.500 -0.095 0.000 2.712 218 R HA 0.743 5.083 4.340 0.000 0.000 0.272 218 R C -1.612 174.647 176.300 -0.069 0.000 1.032 218 R CA -0.937 55.050 56.100 -0.189 0.000 0.874 218 R CB 1.289 31.299 30.300 -0.484 0.000 1.256 218 R HN 0.616 nan 8.270 nan 0.000 0.468 219 S N 1.325 116.963 115.700 -0.103 0.000 2.437 219 S HA 0.686 5.156 4.470 0.000 0.000 0.305 219 S C -0.119 174.412 174.600 -0.115 0.000 1.109 219 S CA -0.762 57.432 58.200 -0.010 0.000 1.099 219 S CB 0.164 63.376 63.200 0.019 0.000 1.004 219 S HN 0.508 nan 8.310 nan 0.000 0.475 220 I N 1.016 121.518 120.570 -0.114 0.000 3.191 220 I HA 0.775 4.945 4.170 0.000 0.000 0.313 220 I C -0.744 175.350 176.117 -0.039 0.000 1.193 220 I CA -0.844 60.346 61.300 -0.183 0.000 0.968 220 I CB 2.173 39.932 38.000 -0.402 0.000 1.262 220 I HN 0.410 nan 8.210 nan 0.000 0.456 221 S N 0.713 116.382 115.700 -0.053 0.000 2.542 221 S HA 1.002 5.472 4.470 0.000 0.000 0.293 221 S C -0.245 174.238 174.600 -0.195 0.000 1.089 221 S CA -0.298 57.909 58.200 0.011 0.000 0.961 221 S CB 1.746 65.015 63.200 0.114 0.000 1.062 221 S HN 1.337 nan 8.310 nan 0.000 0.483 222 G N 0.348 109.098 108.800 -0.083 0.000 2.339 222 G HA2 0.281 4.241 3.960 0.000 0.000 0.302 222 G HA3 0.281 4.241 3.960 0.000 0.000 0.302 222 G C 0.311 175.355 174.900 0.241 0.000 1.425 222 G CA -0.028 44.949 45.100 -0.205 0.000 0.899 222 G HN 0.718 nan 8.290 nan 0.000 0.619 223 T N -1.768 112.954 114.554 0.281 0.000 3.007 223 T HA 0.003 4.354 4.350 0.000 0.000 0.270 223 T C 2.283 177.077 174.700 0.158 0.000 1.107 223 T CA 2.179 64.420 62.100 0.234 0.000 1.118 223 T CB -0.092 68.882 68.868 0.177 0.000 0.889 223 T HN 0.469 nan 8.240 nan 0.000 0.506 224 S N 1.383 117.169 115.700 0.143 0.000 2.399 224 S HA -0.009 4.461 4.470 0.000 0.000 0.231 224 S C 1.808 176.474 174.600 0.110 0.000 1.022 224 S CA 1.387 59.675 58.200 0.147 0.000 0.983 224 S CB -0.381 62.965 63.200 0.243 0.000 0.803 224 S HN 0.384 nan 8.310 nan 0.000 0.480 225 M N 0.894 120.577 119.600 0.138 0.000 2.334 225 M HA 0.233 4.713 4.480 0.000 0.000 0.266 225 M C 2.197 178.647 176.300 0.249 0.000 1.082 225 M CA 0.906 56.315 55.300 0.181 0.000 1.141 225 M CB -0.763 31.967 32.600 0.216 0.000 1.380 225 M HN 0.288 nan 8.290 nan 0.000 0.440 226 A N -0.620 122.325 122.820 0.209 0.000 1.929 226 A HA -0.111 4.209 4.320 0.000 0.000 0.216 226 A C 2.241 179.933 177.584 0.181 0.000 1.176 226 A CA 2.022 54.166 52.037 0.178 0.000 0.628 226 A CB -1.248 17.832 19.000 0.135 0.000 0.816 226 A HN 0.446 nan 8.150 nan 0.000 0.444 227 T N 1.154 115.790 114.554 0.136 0.000 2.624 227 T HA -0.136 4.214 4.350 0.000 0.000 0.268 227 T C -0.255 174.500 174.700 0.092 0.000 1.041 227 T CA 2.029 64.189 62.100 0.101 0.000 1.159 227 T CB -1.340 67.581 68.868 0.088 0.000 0.863 227 T HN 0.479 nan 8.240 nan 0.000 0.434 228 P HA -0.057 nan 4.420 nan 0.000 0.220 228 P C 0.886 178.169 177.300 -0.028 0.000 1.148 228 P CA 1.345 64.448 63.100 0.004 0.000 0.803 228 P CB -0.174 31.491 31.700 -0.058 0.000 0.782 229 H N -0.856 118.187 119.070 -0.045 0.000 2.353 229 H HA -0.059 4.497 4.556 0.000 0.000 0.300 229 H C 1.958 177.268 175.328 -0.030 0.000 1.090 229 H CA 1.257 57.258 56.048 -0.078 0.000 1.327 229 H CB -0.877 28.821 29.762 -0.107 0.000 1.383 229 H HN -0.123 nan 8.280 nan 0.000 0.508 230 V N 0.390 120.387 119.914 0.139 0.000 2.379 230 V HA -0.218 3.902 4.120 0.000 0.000 0.245 230 V C 2.522 178.669 176.094 0.088 0.000 1.044 230 V CA 1.493 63.856 62.300 0.106 0.000 1.036 230 V CB -0.892 30.987 31.823 0.095 0.000 0.664 230 V HN 0.574 nan 8.190 nan 0.000 0.453 231 A N 0.630 123.493 122.820 0.071 0.000 1.883 231 A HA -0.128 4.192 4.320 0.000 0.000 0.217 231 A C 2.440 180.057 177.584 0.054 0.000 1.186 231 A CA 2.070 54.144 52.037 0.062 0.000 0.624 231 A CB -1.359 17.672 19.000 0.052 0.000 0.822 231 A HN 0.520 nan 8.150 nan 0.000 0.444 232 G N -0.278 108.535 108.800 0.022 0.000 2.440 232 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 232 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 232 G C 1.501 176.438 174.900 0.061 0.000 1.154 232 G CA 1.323 46.426 45.100 0.005 0.000 0.767 232 G HN 0.521 nan 8.290 nan 0.000 0.552 233 L N 1.280 122.548 121.223 0.076 0.000 2.056 233 L HA 0.218 4.559 4.340 0.000 0.000 0.207 233 L C 3.049 180.044 176.870 0.208 0.000 1.078 233 L CA 2.087 57.011 54.840 0.139 0.000 0.749 233 L CB -0.767 41.368 42.059 0.127 0.000 0.901 233 L HN 0.229 nan 8.230 nan 0.000 0.433 234 A N -0.289 122.620 122.820 0.149 0.000 1.877 234 A HA -0.133 4.187 4.320 0.000 0.000 0.216 234 A C 2.481 180.133 177.584 0.113 0.000 1.186 234 A CA 1.991 54.106 52.037 0.131 0.000 0.620 234 A CB -1.291 17.770 19.000 0.102 0.000 0.822 234 A HN 0.583 nan 8.150 nan 0.000 0.443 235 A N -1.290 121.594 122.820 0.106 0.000 1.883 235 A HA -0.190 4.130 4.320 0.000 0.000 0.217 235 A C 2.155 179.808 177.584 0.115 0.000 1.186 235 A CA 1.870 53.958 52.037 0.086 0.000 0.624 235 A CB -0.998 18.039 19.000 0.062 0.000 0.822 235 A HN 0.828 nan 8.150 nan 0.000 0.444 236 Y N 0.505 120.819 120.300 0.024 0.000 2.114 236 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 236 Y C 1.967 177.889 175.900 0.037 0.000 1.165 236 Y CA 2.139 60.261 58.100 0.037 0.000 1.148 236 Y CB -0.316 38.181 38.460 0.062 0.000 0.972 236 Y HN 0.226 nan 8.280 nan 0.000 0.504 237 L N -0.737 120.538 121.223 0.087 0.000 2.093 237 L HA -0.231 4.109 4.340 0.000 0.000 0.208 237 L C 2.515 179.309 176.870 -0.127 0.000 1.085 237 L CA 1.462 56.270 54.840 -0.052 0.000 0.755 237 L CB -0.467 41.639 42.059 0.079 0.000 0.904 237 L HN 0.336 nan 8.230 nan 0.000 0.435 238 M N -0.903 118.659 119.600 -0.063 0.000 2.117 238 M HA -0.189 4.291 4.480 0.000 0.000 0.262 238 M C 2.295 178.544 176.300 -0.085 0.000 1.065 238 M CA 1.882 57.139 55.300 -0.072 0.000 1.114 238 M CB -0.533 32.051 32.600 -0.026 0.000 1.361 238 M HN 0.144 nan 8.290 nan 0.000 0.408 239 T N 0.745 115.248 114.554 -0.085 0.000 2.759 239 T HA -0.122 4.228 4.350 0.000 0.000 0.269 239 T C 1.557 176.181 174.700 -0.127 0.000 1.042 239 T CA 1.036 63.082 62.100 -0.091 0.000 1.140 239 T CB -0.156 68.668 68.868 -0.074 0.000 0.864 239 T HN 0.124 nan 8.240 nan 0.000 0.455 240 L N 0.449 121.553 121.223 -0.199 0.000 2.376 240 L HA 0.230 4.570 4.340 0.000 0.000 0.219 240 L C 2.027 178.814 176.870 -0.139 0.000 1.133 240 L CA 1.162 55.884 54.840 -0.196 0.000 0.816 240 L CB -1.344 40.541 42.059 -0.290 0.000 0.933 240 L HN 0.539 nan 8.230 nan 0.000 0.449 241 G N -1.067 107.653 108.800 -0.133 0.000 2.147 241 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 241 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 241 G C 1.332 176.143 174.900 -0.150 0.000 1.005 241 G CA 0.575 45.605 45.100 -0.115 0.000 0.713 241 G HN 0.304 nan 8.290 nan 0.000 0.515 242 K N -0.821 119.446 120.400 -0.222 0.000 2.228 242 K HA 0.122 4.442 4.320 0.000 0.000 0.202 242 K C 1.189 177.474 176.600 -0.525 0.000 1.051 242 K CA 1.391 57.471 56.287 -0.346 0.000 0.960 242 K CB 0.281 32.515 32.500 -0.444 0.000 0.743 242 K HN 0.495 nan 8.250 nan 0.000 0.458 243 T N -0.456 113.855 114.554 -0.406 0.000 2.711 243 T HA 0.257 4.607 4.350 0.000 0.000 0.302 243 T C -1.331 173.273 174.700 -0.160 0.000 1.373 243 T CA -0.577 61.318 62.100 -0.342 0.000 1.000 243 T CB 1.723 70.302 68.868 -0.481 0.000 1.483 243 T HN 0.233 nan 8.240 nan 0.000 0.499 244 T N -1.011 113.490 114.554 -0.088 0.000 2.888 244 T HA 0.764 5.114 4.350 0.000 0.000 0.288 244 T C 1.552 176.245 174.700 -0.011 0.000 1.063 244 T CA 0.019 62.094 62.100 -0.042 0.000 1.010 244 T CB 0.982 69.834 68.868 -0.026 0.000 1.214 244 T HN 0.792 nan 8.240 nan 0.000 0.533 245 A N 0.660 123.482 122.820 0.003 0.000 1.883 245 A HA 0.173 4.493 4.320 0.000 0.000 0.217 245 A C 2.559 180.157 177.584 0.024 0.000 1.186 245 A CA 2.248 54.297 52.037 0.019 0.000 0.624 245 A CB -1.606 17.407 19.000 0.022 0.000 0.822 245 A HN 1.392 nan 8.150 nan 0.000 0.444 246 A N -0.431 122.399 122.820 0.017 0.000 2.067 246 A HA 0.066 4.386 4.320 0.000 0.000 0.219 246 A C 1.950 179.553 177.584 0.032 0.000 1.158 246 A CA 1.897 53.947 52.037 0.021 0.000 0.661 246 A CB -0.501 18.508 19.000 0.015 0.000 0.801 246 A HN 1.172 nan 8.150 nan 0.000 0.452 247 S N -2.005 113.715 115.700 0.034 0.000 2.711 247 S HA 0.632 5.102 4.470 0.000 0.000 0.247 247 S C 0.986 175.636 174.600 0.084 0.000 1.079 247 S CA 0.374 58.609 58.200 0.058 0.000 1.050 247 S CB 0.362 63.593 63.200 0.052 0.000 0.885 247 S HN 0.614 nan 8.310 nan 0.000 0.498 248 A N 0.455 123.322 122.820 0.078 0.000 1.911 248 A HA 0.102 4.422 4.320 0.000 0.000 0.212 248 A C 2.247 179.926 177.584 0.158 0.000 1.189 248 A CA 0.859 52.962 52.037 0.110 0.000 0.639 248 A CB -1.299 17.748 19.000 0.078 0.000 0.839 248 A HN 0.720 nan 8.150 nan 0.000 0.449 249 c N -0.107 118.560 118.600 0.112 0.000 2.432 249 c HA -0.095 4.475 4.570 0.000 0.000 0.277 249 c C 2.838 176.991 174.090 0.106 0.000 1.249 249 c CA 1.597 57.985 56.329 0.099 0.000 1.725 249 c CB -1.134 41.417 42.510 0.068 0.000 2.028 249 c HN 0.661 nan 8.230 nan 0.000 0.477 250 R N -1.239 119.324 120.500 0.106 0.000 2.081 250 R HA -0.172 4.168 4.340 0.000 0.000 0.235 250 R C 2.327 178.698 176.300 0.119 0.000 1.131 250 R CA 2.130 58.288 56.100 0.097 0.000 0.960 250 R CB -1.010 29.343 30.300 0.088 0.000 0.856 250 R HN 0.731 nan 8.270 nan 0.000 0.436 251 Y N 1.272 121.600 120.300 0.046 0.000 2.165 251 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 251 Y C 2.006 177.945 175.900 0.065 0.000 1.155 251 Y CA 1.937 60.068 58.100 0.051 0.000 1.164 251 Y CB -0.181 38.307 38.460 0.046 0.000 0.978 251 Y HN 0.039 nan 8.280 nan 0.000 0.513 252 I N -0.154 120.523 120.570 0.178 0.000 2.315 252 I HA -0.285 3.885 4.170 0.000 0.000 0.248 252 I C 2.580 178.723 176.117 0.043 0.000 1.117 252 I CA 1.111 62.480 61.300 0.115 0.000 1.404 252 I CB -0.572 37.529 38.000 0.168 0.000 1.071 252 I HN 0.339 nan 8.210 nan 0.000 0.419 253 A N 0.252 123.098 122.820 0.044 0.000 1.929 253 A HA -0.181 4.139 4.320 0.000 0.000 0.216 253 A C 1.886 179.466 177.584 -0.005 0.000 1.176 253 A CA 1.589 53.647 52.037 0.035 0.000 0.628 253 A CB -0.425 18.601 19.000 0.044 0.000 0.816 253 A HN 0.288 nan 8.150 nan 0.000 0.444 254 D N -0.246 120.119 120.400 -0.057 0.000 2.178 254 D HA -0.091 4.549 4.640 0.000 0.000 0.201 254 D C 1.767 177.990 176.300 -0.129 0.000 0.980 254 D CA 1.931 55.874 54.000 -0.095 0.000 0.842 254 D CB -0.257 40.470 40.800 -0.121 0.000 0.948 254 D HN 0.609 nan 8.370 nan 0.000 0.472 255 T N -2.683 111.757 114.554 -0.191 0.000 3.129 255 T HA 0.584 4.934 4.350 0.000 0.000 0.267 255 T C 0.669 175.412 174.700 0.072 0.000 1.018 255 T CA -0.330 61.693 62.100 -0.128 0.000 0.903 255 T CB 0.319 68.989 68.868 -0.330 0.000 1.067 255 T HN 0.056 nan 8.240 nan 0.000 0.549 256 A N 1.916 124.783 122.820 0.077 0.000 2.327 256 A HA 0.476 4.796 4.320 0.000 0.000 0.255 256 A C 0.362 178.020 177.584 0.123 0.000 1.099 256 A CA -0.611 51.514 52.037 0.147 0.000 0.801 256 A CB 0.057 19.121 19.000 0.106 0.000 1.062 256 A HN 0.415 nan 8.150 nan 0.000 0.496 257 N N 1.081 119.827 118.700 0.077 0.000 2.430 257 N HA 0.198 4.938 4.740 0.000 0.000 0.265 257 N C -0.744 174.759 175.510 -0.012 0.000 1.100 257 N CA 0.242 53.265 53.050 -0.045 0.000 0.961 257 N CB 0.819 39.216 38.487 -0.150 0.000 1.075 257 N HN 0.468 nan 8.380 nan 0.000 0.478 258 K N 0.274 120.664 120.400 -0.017 0.000 2.159 258 K HA 0.428 4.748 4.320 0.000 0.000 0.266 258 K C 0.830 177.416 176.600 -0.024 0.000 0.975 258 K CA -0.795 55.487 56.287 -0.008 0.000 0.865 258 K CB 1.428 33.929 32.500 0.001 0.000 1.087 258 K HN 0.603 nan 8.250 nan 0.000 0.446 259 G N 2.368 111.152 108.800 -0.026 0.000 2.168 259 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 259 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 259 G C 0.209 175.081 174.900 -0.047 0.000 0.997 259 G CA 0.418 45.497 45.100 -0.034 0.000 0.708 259 G HN 0.769 nan 8.290 nan 0.000 0.520 260 D N -0.293 120.073 120.400 -0.057 0.000 2.289 260 D HA 0.106 4.746 4.640 0.000 0.000 0.207 260 D C 1.714 177.967 176.300 -0.078 0.000 0.966 260 D CA 0.315 54.278 54.000 -0.061 0.000 0.868 260 D CB 0.237 41.000 40.800 -0.061 0.000 0.943 260 D HN 0.501 nan 8.370 nan 0.000 0.514 261 L N 1.202 122.357 121.223 -0.115 0.000 2.395 261 L HA 0.176 4.516 4.340 0.000 0.000 0.269 261 L C 0.938 177.720 176.870 -0.147 0.000 1.133 261 L CA -0.387 54.352 54.840 -0.167 0.000 0.812 261 L CB 1.172 43.039 42.059 -0.320 0.000 1.125 261 L HN -0.103 nan 8.230 nan 0.000 0.452 262 S N 0.907 116.525 115.700 -0.137 0.000 2.681 262 S HA 0.297 4.767 4.470 0.000 0.000 0.299 262 S C 0.326 174.847 174.600 -0.131 0.000 1.113 262 S CA -0.549 57.585 58.200 -0.109 0.000 1.013 262 S CB 1.515 64.668 63.200 -0.078 0.000 1.076 262 S HN 0.887 nan 8.310 nan 0.000 0.534 263 N N -0.579 118.059 118.700 -0.104 0.000 2.776 263 N HA -0.129 4.611 4.740 0.000 0.000 0.250 263 N C -1.039 174.394 175.510 -0.129 0.000 1.112 263 N CA 0.134 53.119 53.050 -0.109 0.000 0.733 263 N CB -0.928 37.494 38.487 -0.108 0.000 1.097 263 N HN 0.601 nan 8.380 nan 0.000 0.558 264 I N 2.117 122.614 120.570 -0.121 0.000 2.312 264 I HA 0.347 4.517 4.170 0.000 0.000 0.291 264 I C -1.633 174.445 176.117 -0.065 0.000 1.031 264 I CA -1.746 59.493 61.300 -0.102 0.000 1.293 264 I CB 0.234 38.166 38.000 -0.113 0.000 1.403 264 I HN 0.040 nan 8.210 nan 0.000 0.484 265 P HA 0.163 nan 4.420 nan 0.000 0.274 265 P C -0.311 177.015 177.300 0.044 0.000 1.231 265 P CA -0.443 62.614 63.100 -0.072 0.000 0.790 265 P CB 0.472 32.023 31.700 -0.248 0.000 0.951 266 F N 1.569 121.503 119.950 -0.027 0.000 2.602 266 F HA 0.283 4.810 4.527 0.000 0.000 0.385 266 F C 1.555 177.379 175.800 0.040 0.000 1.063 266 F CA 2.186 60.190 58.000 0.007 0.000 1.233 266 F CB -0.209 38.793 39.000 0.004 0.000 1.067 266 F HN 0.668 nan 8.300 nan 0.000 0.564 267 G N 2.772 111.294 108.800 -0.463 0.000 2.201 267 G HA2 -0.212 3.748 3.960 0.000 0.000 0.212 267 G HA3 -0.212 3.748 3.960 0.000 0.000 0.212 267 G C 0.210 175.062 174.900 -0.079 0.000 0.994 267 G CA -0.021 44.934 45.100 -0.241 0.000 0.644 267 G HN 0.806 nan 8.290 nan 0.000 0.508 268 T N 1.720 116.257 114.554 -0.028 0.000 2.867 268 T HA 0.587 4.937 4.350 0.000 0.000 0.282 268 T C 0.802 175.544 174.700 0.069 0.000 1.000 268 T CA 0.145 62.297 62.100 0.087 0.000 1.042 268 T CB 2.147 71.136 68.868 0.202 0.000 0.973 268 T HN 1.305 nan 8.240 nan 0.000 0.465 269 V N 2.048 122.032 119.914 0.117 0.000 2.872 269 V HA 0.263 4.383 4.120 0.000 0.000 0.307 269 V C 0.437 176.646 176.094 0.190 0.000 1.072 269 V CA -0.537 61.831 62.300 0.113 0.000 1.148 269 V CB 0.182 32.072 31.823 0.111 0.000 0.954 269 V HN 0.972 nan 8.190 nan 0.000 0.490 270 N N 3.300 122.049 118.700 0.082 0.000 3.112 270 N HA 0.542 5.282 4.740 0.000 0.000 0.270 270 N C -1.108 174.430 175.510 0.047 0.000 1.385 270 N CA -0.456 52.607 53.050 0.021 0.000 0.986 270 N CB 0.147 38.612 38.487 -0.037 0.000 1.261 270 N HN 0.768 nan 8.380 nan 0.000 0.495 271 L N 2.215 123.524 121.223 0.143 0.000 2.410 271 L HA 0.544 4.884 4.340 0.000 0.000 0.270 271 L C -1.211 175.771 176.870 0.186 0.000 0.983 271 L CA -1.075 53.845 54.840 0.133 0.000 0.822 271 L CB 2.025 44.166 42.059 0.136 0.000 1.285 271 L HN 0.250 nan 8.230 nan 0.000 0.409 272 L N 3.082 124.377 121.223 0.121 0.000 2.356 272 L HA 0.752 5.092 4.340 0.000 0.000 0.277 272 L C 0.245 177.203 176.870 0.147 0.000 0.996 272 L CA -0.166 54.754 54.840 0.133 0.000 0.822 272 L CB 1.648 43.744 42.059 0.061 0.000 1.256 272 L HN 0.698 nan 8.230 nan 0.000 0.413 273 A N 4.131 127.044 122.820 0.155 0.000 2.561 273 A HA 0.289 4.609 4.320 0.000 0.000 0.234 273 A C -1.167 176.563 177.584 0.243 0.000 1.055 273 A CA 0.587 52.724 52.037 0.168 0.000 0.756 273 A CB -0.302 18.777 19.000 0.133 0.000 0.986 273 A HN 0.816 nan 8.150 nan 0.000 0.505 274 Y N 2.278 122.631 120.300 0.087 0.000 2.482 274 Y HA 0.389 4.939 4.550 -0.000 0.000 0.334 274 Y C 0.294 176.281 175.900 0.145 0.000 1.091 274 Y CA -1.485 56.676 58.100 0.102 0.000 1.027 274 Y CB 1.307 39.816 38.460 0.082 0.000 1.306 274 Y HN 0.707 nan 8.280 nan 0.000 0.446 275 N N 2.728 121.325 118.700 -0.173 0.000 2.412 275 N HA -0.031 4.709 4.740 0.000 0.000 0.184 275 N C -0.417 174.951 175.510 -0.237 0.000 1.101 275 N CA 0.895 53.899 53.050 -0.077 0.000 0.881 275 N CB -0.242 38.283 38.487 0.064 0.000 0.969 275 N HN 0.728 nan 8.380 nan 0.000 0.459 276 N N -0.303 117.792 118.700 -1.008 0.000 2.696 276 N HA -0.278 4.462 4.740 0.000 0.000 0.249 276 N C -1.180 174.240 175.510 -0.150 0.000 1.090 276 N CA 0.491 53.119 53.050 -0.703 0.000 0.716 276 N CB -1.626 36.697 38.487 -0.273 0.000 1.020 276 N HN 0.560 nan 8.380 nan 0.000 0.548 277 Y N 0.980 121.188 120.300 -0.153 0.000 2.526 277 Y HA 0.289 4.839 4.550 0.000 0.000 0.330 277 Y C 0.548 176.435 175.900 -0.022 0.000 1.156 277 Y CA 0.693 58.794 58.100 0.001 0.000 1.419 277 Y CB 0.456 38.967 38.460 0.085 0.000 1.250 277 Y HN 0.251 nan 8.280 nan 0.000 0.540 278 Q N 5.396 124.788 119.800 -0.680 0.000 2.294 278 Q HA 0.754 5.094 4.340 0.000 0.000 0.264 278 Q C -0.230 175.292 176.000 -0.797 0.000 0.992 278 Q CA -0.484 54.969 55.803 -0.584 0.000 0.747 278 Q CB 0.861 29.448 28.738 -0.252 0.000 1.262 278 Q HN 1.256 nan 8.270 nan 0.000 0.452 279 A N 0.000 122.397 122.820 -0.704 0.000 2.254 279 A HA 0.000 4.320 4.320 0.000 0.000 0.244 279 A CA 0.000 51.795 52.037 -0.402 0.000 0.836 279 A CB 0.000 18.905 19.000 -0.158 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486