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 2hd4_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 IFGPGTDILS 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 0.000 177.236 177.584 -0.580 0.000 1.274 1 A CA 0.000 51.690 52.037 -0.578 0.000 0.836 1 A CB 0.000 18.412 19.000 -0.981 0.000 0.831 2 A N 0.616 123.230 122.820 -0.343 0.000 2.398 2 A HA 0.756 5.080 4.320 0.007 0.000 0.301 2 A C -0.689 176.810 177.584 -0.142 0.000 1.041 2 A CA -0.295 51.582 52.037 -0.266 0.000 0.711 2 A CB 1.440 20.343 19.000 -0.163 0.000 1.240 2 A HN 0.947 nan 8.150 nan 0.000 0.420 3 Q N 2.164 121.922 119.800 -0.070 0.000 2.400 3 Q HA 0.428 4.772 4.340 0.007 0.000 0.255 3 Q C 0.127 176.096 176.000 -0.053 0.000 1.008 3 Q CA -0.380 55.427 55.803 0.005 0.000 0.841 3 Q CB 0.747 29.554 28.738 0.114 0.000 1.220 3 Q HN 0.878 nan 8.270 nan 0.000 0.474 4 T N 1.162 115.682 114.554 -0.057 0.000 2.860 4 T HA 0.167 4.521 4.350 0.007 0.000 0.299 4 T C 0.301 174.988 174.700 -0.021 0.000 1.045 4 T CA -0.118 61.954 62.100 -0.047 0.000 1.071 4 T CB 0.271 69.121 68.868 -0.031 0.000 0.985 4 T HN 0.867 nan 8.240 nan 0.000 0.537 5 N N -0.150 118.547 118.700 -0.006 0.000 2.707 5 N HA -0.137 4.607 4.740 0.007 0.000 0.253 5 N C 0.042 175.560 175.510 0.012 0.000 0.998 5 N CA 0.301 53.358 53.050 0.012 0.000 0.751 5 N CB -1.366 37.128 38.487 0.013 0.000 0.920 5 N HN 1.042 nan 8.380 nan 0.000 0.539 6 A N 0.170 122.997 122.820 0.012 0.000 2.332 6 A HA 0.530 4.854 4.320 0.007 0.000 0.258 6 A C -1.709 175.890 177.584 0.025 0.000 1.087 6 A CA -1.016 51.023 52.037 0.003 0.000 0.802 6 A CB 0.260 19.272 19.000 0.019 0.000 1.042 6 A HN 0.064 nan 8.150 nan 0.000 0.489 7 P HA -0.087 nan 4.420 nan 0.000 0.266 7 P C 1.024 178.317 177.300 -0.011 0.000 1.193 7 P CA -0.051 63.063 63.100 0.024 0.000 0.770 7 P CB 0.261 31.955 31.700 -0.010 0.000 0.836 8 W N 3.014 124.308 121.300 -0.010 0.000 2.338 8 W HA -0.154 4.509 4.660 0.005 0.000 0.304 8 W C 1.352 177.839 176.519 -0.053 0.000 1.212 8 W CA 1.444 58.766 57.345 -0.038 0.000 1.264 8 W CB -1.937 27.485 29.460 -0.064 0.000 1.142 8 W HN 0.414 nan 8.180 nan 0.000 0.512 9 G N 2.281 110.423 108.800 -1.098 0.000 2.440 9 G HA2 -0.257 3.707 3.960 0.007 0.000 0.218 9 G HA3 -0.257 3.707 3.960 0.007 0.000 0.218 9 G C 1.833 176.439 174.900 -0.490 0.000 1.154 9 G CA 1.700 46.123 45.100 -1.129 0.000 0.767 9 G HN 0.327 nan 8.290 nan 0.000 0.552 10 L N 0.501 121.499 121.223 -0.376 0.000 2.056 10 L HA -0.024 4.320 4.340 0.007 0.000 0.207 10 L C 3.437 180.094 176.870 -0.356 0.000 1.078 10 L CA 0.987 55.474 54.840 -0.589 0.000 0.749 10 L CB -0.582 41.015 42.059 -0.769 0.000 0.901 10 L HN 0.311 nan 8.230 nan 0.000 0.433 11 A N 0.300 123.065 122.820 -0.092 0.000 1.908 11 A HA -0.269 4.055 4.320 0.007 0.000 0.218 11 A C 2.363 180.036 177.584 0.148 0.000 1.181 11 A CA 1.970 54.066 52.037 0.098 0.000 0.627 11 A CB -0.501 18.568 19.000 0.115 0.000 0.818 11 A HN 0.272 nan 8.150 nan 0.000 0.445 12 R N 0.075 120.633 120.500 0.096 0.000 2.092 12 R HA 0.050 4.394 4.340 0.007 0.000 0.231 12 R C 1.721 178.109 176.300 0.146 0.000 1.119 12 R CA 1.550 57.736 56.100 0.143 0.000 0.970 12 R CB -0.693 29.718 30.300 0.185 0.000 0.864 12 R HN 0.556 nan 8.270 nan 0.000 0.440 13 I N 0.320 120.940 120.570 0.084 0.000 2.614 13 I HA -0.166 4.008 4.170 0.007 0.000 0.258 13 I C 0.979 177.305 176.117 0.349 0.000 1.189 13 I CA 1.495 62.890 61.300 0.158 0.000 1.462 13 I CB -0.102 37.907 38.000 0.016 0.000 1.092 13 I HN 0.257 nan 8.210 nan 0.000 0.442 14 S N -1.981 113.953 115.700 0.390 0.000 2.601 14 S HA 0.233 4.707 4.470 0.007 0.000 0.244 14 S C 0.315 175.258 174.600 0.572 0.000 1.001 14 S CA -0.577 57.923 58.200 0.501 0.000 0.984 14 S CB 0.356 63.889 63.200 0.555 0.000 0.842 14 S HN 0.156 nan 8.310 nan 0.000 0.474 15 S N 0.678 116.666 115.700 0.481 0.000 2.569 15 S HA 0.536 5.010 4.470 0.007 0.000 0.280 15 S C 0.723 175.316 174.600 -0.011 0.000 1.111 15 S CA -0.073 58.300 58.200 0.288 0.000 0.887 15 S CB 1.632 64.969 63.200 0.228 0.000 1.095 15 S HN 0.425 nan 8.310 nan 0.000 0.476 16 T N -0.117 114.365 114.554 -0.119 0.000 3.129 16 T HA 0.265 4.619 4.350 0.007 0.000 0.251 16 T C 0.555 175.187 174.700 -0.114 0.000 1.117 16 T CA 0.347 62.285 62.100 -0.269 0.000 1.034 16 T CB -0.404 68.333 68.868 -0.218 0.000 0.968 16 T HN 0.698 nan 8.240 nan 0.000 0.526 17 S N 1.206 116.890 115.700 -0.027 0.000 2.548 17 S HA 0.708 5.182 4.470 0.007 0.000 0.286 17 S C -3.268 171.352 174.600 0.032 0.000 1.098 17 S CA -1.687 56.512 58.200 -0.000 0.000 0.930 17 S CB 2.423 65.630 63.200 0.013 0.000 1.070 17 S HN 0.040 nan 8.310 nan 0.000 0.480 18 P HA 0.448 nan 4.420 nan 0.000 0.274 18 P C 0.921 178.234 177.300 0.021 0.000 1.256 18 P CA 0.631 63.744 63.100 0.022 0.000 0.795 18 P CB 0.279 31.966 31.700 -0.022 0.000 1.038 19 G N -0.890 107.914 108.800 0.006 0.000 2.175 19 G HA2 -0.180 3.784 3.960 0.007 0.000 0.244 19 G HA3 -0.180 3.784 3.960 0.007 0.000 0.244 19 G C 0.302 175.229 174.900 0.045 0.000 0.982 19 G CA 0.351 45.452 45.100 0.002 0.000 0.641 19 G HN 0.926 nan 8.290 nan 0.000 0.527 20 T N -1.552 113.052 114.554 0.083 0.000 2.902 20 T HA 0.684 5.038 4.350 0.007 0.000 0.280 20 T C 1.255 176.016 174.700 0.103 0.000 0.992 20 T CA 0.699 62.863 62.100 0.105 0.000 1.015 20 T CB 1.780 70.739 68.868 0.153 0.000 1.044 20 T HN 1.064 nan 8.240 nan 0.000 0.520 21 S N -1.287 114.464 115.700 0.085 0.000 2.666 21 S HA 0.256 4.730 4.470 0.007 0.000 0.239 21 S C 0.290 174.904 174.600 0.024 0.000 1.031 21 S CA -0.579 57.659 58.200 0.064 0.000 1.015 21 S CB -0.012 63.219 63.200 0.051 0.000 0.981 21 S HN 0.758 nan 8.310 nan 0.000 0.547 22 T N 2.903 117.447 114.554 -0.016 0.000 2.794 22 T HA 0.418 4.772 4.350 0.007 0.000 0.280 22 T C -1.522 173.050 174.700 -0.212 0.000 0.987 22 T CA -0.288 61.695 62.100 -0.195 0.000 0.993 22 T CB 0.902 69.516 68.868 -0.423 0.000 0.939 22 T HN 0.297 nan 8.240 nan 0.000 0.449 23 Y N 4.076 124.197 120.300 -0.300 0.000 2.404 23 Y HA 0.446 5.001 4.550 0.009 0.000 0.344 23 Y C -1.413 174.376 175.900 -0.186 0.000 0.970 23 Y CA -2.166 55.831 58.100 -0.171 0.000 1.180 23 Y CB -0.063 38.338 38.460 -0.099 0.000 1.138 23 Y HN 0.567 nan 8.280 nan 0.000 0.510 24 Y N 7.595 127.853 120.300 -0.071 0.000 2.328 24 Y HA 0.463 5.014 4.550 0.002 0.000 0.337 24 Y C -0.759 174.680 175.900 -0.768 0.000 1.008 24 Y CA -0.600 57.289 58.100 -0.352 0.000 1.129 24 Y CB 0.820 39.281 38.460 0.001 0.000 1.185 24 Y HN 0.561 nan 8.280 nan 0.000 0.476 25 Y N -0.740 118.850 120.300 -1.183 0.000 2.609 25 Y HA 0.395 4.951 4.550 0.011 0.000 0.336 25 Y C -1.348 174.043 175.900 -0.848 0.000 1.129 25 Y CA -1.909 55.545 58.100 -1.078 0.000 1.040 25 Y CB 0.993 38.852 38.460 -1.001 0.000 1.310 25 Y HN 0.521 nan 8.280 nan 0.000 0.460 26 D N 2.165 122.534 120.400 -0.051 0.000 2.350 26 D HA 0.005 4.649 4.640 0.007 0.000 0.249 26 D C 0.871 177.237 176.300 0.110 0.000 1.119 26 D CA 0.367 54.450 54.000 0.137 0.000 0.886 26 D CB 1.363 42.334 40.800 0.284 0.000 1.195 26 D HN 0.981 nan 8.370 nan 0.000 0.437 27 E N 1.812 121.989 120.200 -0.038 0.000 2.265 27 E HA -0.223 4.131 4.350 0.007 0.000 0.196 27 E C 1.473 178.131 176.600 0.098 0.000 0.996 27 E CA 1.282 57.674 56.400 -0.012 0.000 0.832 27 E CB -0.026 29.638 29.700 -0.060 0.000 0.756 27 E HN 0.413 nan 8.360 nan 0.000 0.491 28 S N 1.523 117.271 115.700 0.080 0.000 2.374 28 S HA -0.161 4.313 4.470 0.007 0.000 0.227 28 S C 1.696 176.357 174.600 0.101 0.000 1.037 28 S CA 1.065 59.297 58.200 0.054 0.000 1.024 28 S CB -0.737 62.458 63.200 -0.008 0.000 0.861 28 S HN 0.982 nan 8.310 nan 0.000 0.456 29 A N 0.447 123.395 122.820 0.214 0.000 2.791 29 A HA 0.145 4.469 4.320 0.007 0.000 0.292 29 A C 1.633 179.324 177.584 0.179 0.000 1.487 29 A CA 1.091 53.303 52.037 0.291 0.000 0.760 29 A CB -2.364 16.784 19.000 0.247 0.000 1.031 29 A HN 2.391 nan 8.150 nan 0.000 0.503 30 G N -2.167 106.716 108.800 0.139 0.000 2.155 30 G HA2 -0.171 3.793 3.960 0.007 0.000 0.257 30 G HA3 -0.171 3.793 3.960 0.007 0.000 0.257 30 G C 0.097 175.015 174.900 0.029 0.000 0.983 30 G CA 1.414 46.561 45.100 0.078 0.000 0.676 30 G HN 2.184 nan 8.290 nan 0.000 0.528 31 Q N -0.091 119.724 119.800 0.024 0.000 2.300 31 Q HA 0.457 4.801 4.340 0.007 0.000 0.280 31 Q C 1.556 177.555 176.000 -0.002 0.000 1.033 31 Q CA 1.797 57.604 55.803 0.006 0.000 0.903 31 Q CB 0.426 29.171 28.738 0.011 0.000 1.195 31 Q HN 1.733 nan 8.270 nan 0.000 0.386 32 G N 2.431 111.228 108.800 -0.005 0.000 2.195 32 G HA2 -0.272 3.692 3.960 0.007 0.000 0.246 32 G HA3 -0.272 3.692 3.960 0.007 0.000 0.246 32 G C 0.046 174.951 174.900 0.009 0.000 0.984 32 G CA 0.359 45.460 45.100 0.001 0.000 0.633 32 G HN 1.190 nan 8.290 nan 0.000 0.525 33 S N -1.161 114.542 115.700 0.005 0.000 2.690 33 S HA 0.789 5.263 4.470 0.007 0.000 0.291 33 S C -0.065 174.537 174.600 0.003 0.000 1.138 33 S CA -0.150 58.061 58.200 0.019 0.000 1.013 33 S CB 2.643 65.858 63.200 0.023 0.000 1.053 33 S HN 0.955 nan 8.310 nan 0.000 0.539 34 c N 1.444 120.070 118.600 0.044 0.000 2.547 34 c HA 0.769 5.343 4.570 0.007 0.000 0.313 34 c C -0.666 173.466 174.090 0.071 0.000 1.191 34 c CA -0.635 55.703 56.329 0.014 0.000 1.474 34 c CB 1.070 43.706 42.510 0.211 0.000 2.081 34 c HN 0.771 nan 8.230 nan 0.000 0.476 35 V N 2.843 122.737 119.914 -0.033 0.000 2.444 35 V HA 0.360 4.484 4.120 0.007 0.000 0.294 35 V C -1.137 174.998 176.094 0.068 0.000 1.022 35 V CA -0.584 61.757 62.300 0.069 0.000 0.850 35 V CB 0.964 32.796 31.823 0.015 0.000 0.992 35 V HN 0.776 nan 8.190 nan 0.000 0.426 36 Y N 3.170 123.560 120.300 0.150 0.000 2.336 36 Y HA 0.467 5.021 4.550 0.007 0.000 0.335 36 Y C 0.345 176.305 175.900 0.100 0.000 1.046 36 Y CA -0.462 57.746 58.100 0.180 0.000 1.198 36 Y CB 1.495 40.068 38.460 0.187 0.000 1.182 36 Y HN 0.397 nan 8.280 nan 0.000 0.502 37 V N 6.267 126.297 119.914 0.192 0.000 2.333 37 V HA 0.296 4.420 4.120 0.007 0.000 0.274 37 V C -0.017 176.166 176.094 0.149 0.000 1.028 37 V CA -0.755 61.617 62.300 0.121 0.000 0.851 37 V CB 0.680 32.520 31.823 0.029 0.000 1.000 37 V HN 0.577 nan 8.190 nan 0.000 0.456 38 I N 5.217 125.878 120.570 0.151 0.000 2.307 38 I HA 0.509 4.683 4.170 0.007 0.000 0.287 38 I C 0.101 176.295 176.117 0.130 0.000 1.054 38 I CA 0.377 61.768 61.300 0.152 0.000 1.218 38 I CB 0.632 38.718 38.000 0.143 0.000 1.398 38 I HN 0.688 nan 8.210 nan 0.000 0.475 39 D N 2.336 122.811 120.400 0.125 0.000 4.052 39 D HA 0.043 4.687 4.640 0.007 0.000 0.347 39 D C 0.753 177.107 176.300 0.091 0.000 1.574 39 D CA 0.068 54.143 54.000 0.126 0.000 0.972 39 D CB 1.110 41.998 40.800 0.147 0.000 1.472 39 D HN 0.368 nan 8.370 nan 0.000 0.623 40 T N -0.782 113.812 114.554 0.066 0.000 3.148 40 T HA 0.493 4.847 4.350 0.007 0.000 0.253 40 T C 1.009 175.690 174.700 -0.032 0.000 1.134 40 T CA 1.057 63.151 62.100 -0.010 0.000 1.051 40 T CB 0.041 68.882 68.868 -0.045 0.000 0.959 40 T HN 0.845 nan 8.240 nan 0.000 0.525 41 G N 0.714 109.510 108.800 -0.006 0.000 2.434 41 G HA2 0.133 4.097 3.960 0.007 0.000 0.671 41 G HA3 0.133 4.097 3.960 0.007 0.000 0.671 41 G C -1.341 173.523 174.900 -0.059 0.000 1.280 41 G CA -0.699 44.382 45.100 -0.032 0.000 0.975 41 G HN 0.536 nan 8.290 nan 0.000 0.510 42 I N -0.029 120.490 120.570 -0.085 0.000 2.569 42 I HA 0.346 4.520 4.170 0.007 0.000 0.290 42 I C 0.180 176.248 176.117 -0.082 0.000 1.088 42 I CA -0.647 60.580 61.300 -0.122 0.000 1.047 42 I CB 2.284 40.125 38.000 -0.266 0.000 1.237 42 I HN 0.703 nan 8.210 nan 0.000 0.421 43 E N 5.056 125.256 120.200 0.000 0.000 1.791 43 E HA 0.212 4.566 4.350 0.007 0.000 0.263 43 E C 1.019 177.699 176.600 0.133 0.000 1.213 43 E CA -0.050 56.390 56.400 0.066 0.000 0.991 43 E CB 0.758 30.522 29.700 0.107 0.000 1.068 43 E HN 0.802 nan 8.360 nan 0.000 0.417 44 A N 3.100 125.926 122.820 0.011 0.000 2.024 44 A HA -0.208 4.116 4.320 0.007 0.000 0.220 44 A C 2.127 179.791 177.584 0.133 0.000 1.164 44 A CA 1.746 53.775 52.037 -0.013 0.000 0.643 44 A CB -0.387 18.577 19.000 -0.059 0.000 0.806 44 A HN 0.650 nan 8.150 nan 0.000 0.451 45 S N -1.265 114.512 115.700 0.128 0.000 2.561 45 S HA -0.056 4.418 4.470 0.007 0.000 0.225 45 S C 0.665 175.364 174.600 0.165 0.000 0.977 45 S CA 0.172 58.441 58.200 0.116 0.000 0.926 45 S CB -0.776 62.457 63.200 0.055 0.000 0.769 45 S HN 0.697 nan 8.310 nan 0.000 0.533 46 H N 3.224 122.396 119.070 0.171 0.000 3.070 46 H HA 0.140 4.700 4.556 0.007 0.000 0.313 46 H C -1.679 173.679 175.328 0.050 0.000 0.997 46 H CA -1.183 54.926 56.048 0.102 0.000 1.438 46 H CB 0.795 30.602 29.762 0.075 0.000 1.455 46 H HN 0.077 nan 8.280 nan 0.000 0.575 47 P HA -0.190 nan 4.420 nan 0.000 0.218 47 P C 0.976 178.344 177.300 0.114 0.000 1.146 47 P CA 1.069 64.245 63.100 0.126 0.000 0.813 47 P CB 0.295 32.026 31.700 0.053 0.000 0.778 48 E N -1.805 118.479 120.200 0.140 0.000 2.409 48 E HA -0.071 4.283 4.350 0.007 0.000 0.198 48 E C 1.196 177.596 176.600 -0.334 0.000 1.024 48 E CA 0.811 57.084 56.400 -0.211 0.000 0.861 48 E CB -0.352 29.066 29.700 -0.470 0.000 0.788 48 E HN 0.368 nan 8.360 nan 0.000 0.521 49 F N 0.555 120.506 119.950 0.003 0.000 2.754 49 F HA 0.104 4.635 4.527 0.007 0.000 0.297 49 F C 0.821 176.603 175.800 -0.031 0.000 1.122 49 F CA 0.122 58.099 58.000 -0.038 0.000 1.400 49 F CB 0.072 39.047 39.000 -0.041 0.000 1.117 49 F HN -0.085 nan 8.300 nan 0.000 0.587 50 E N -0.371 119.908 120.200 0.132 0.000 2.539 50 E HA -0.272 4.082 4.350 0.007 0.000 0.253 50 E C 1.444 178.083 176.600 0.065 0.000 1.145 50 E CA 0.324 56.767 56.400 0.071 0.000 0.738 50 E CB -1.812 27.910 29.700 0.035 0.000 1.308 50 E HN 0.589 nan 8.360 nan 0.000 0.409 51 G N -0.139 108.713 108.800 0.087 0.000 2.162 51 G HA2 -0.409 3.555 3.960 0.007 0.000 0.260 51 G HA3 -0.409 3.555 3.960 0.007 0.000 0.260 51 G C 0.654 175.556 174.900 0.003 0.000 0.976 51 G CA 0.583 45.708 45.100 0.043 0.000 0.655 51 G HN 0.387 nan 8.290 nan 0.000 0.533 52 R N 0.112 120.615 120.500 0.004 0.000 2.310 52 R HA 0.503 4.847 4.340 0.007 0.000 0.202 52 R C 1.197 177.384 176.300 -0.187 0.000 0.933 52 R CA 0.729 56.784 56.100 -0.076 0.000 1.054 52 R CB 0.382 30.651 30.300 -0.051 0.000 0.985 52 R HN 0.562 nan 8.270 nan 0.000 0.489 53 A N 1.692 124.402 122.820 -0.183 0.000 2.337 53 A HA 0.440 4.764 4.320 0.007 0.000 0.329 53 A C -0.681 176.779 177.584 -0.206 0.000 1.146 53 A CA -0.622 51.213 52.037 -0.337 0.000 0.800 53 A CB 0.913 19.528 19.000 -0.642 0.000 1.220 53 A HN 0.201 nan 8.150 nan 0.000 0.472 54 Q N 1.705 121.402 119.800 -0.172 0.000 2.377 54 Q HA 0.609 4.953 4.340 0.007 0.000 0.279 54 Q C -1.438 174.569 176.000 0.012 0.000 1.049 54 Q CA -1.066 54.714 55.803 -0.038 0.000 0.825 54 Q CB 1.290 30.057 28.738 0.048 0.000 1.401 54 Q HN 0.496 nan 8.270 nan 0.000 0.404 55 M N 2.692 122.292 119.600 -0.001 0.000 2.185 55 M HA 0.127 4.611 4.480 0.007 0.000 0.357 55 M C 0.658 176.978 176.300 0.034 0.000 1.260 55 M CA -0.179 55.124 55.300 0.005 0.000 1.124 55 M CB 1.167 33.749 32.600 -0.031 0.000 1.600 55 M HN 0.826 nan 8.290 nan 0.000 0.467 56 V N 0.575 120.521 119.914 0.055 0.000 3.570 56 V HA 0.406 4.530 4.120 0.007 0.000 0.257 56 V C 0.221 176.283 176.094 -0.052 0.000 1.272 56 V CA 0.306 62.645 62.300 0.065 0.000 1.079 56 V CB 0.271 32.182 31.823 0.146 0.000 0.829 56 V HN 0.782 nan 8.190 nan 0.000 0.454 57 K N 0.243 120.536 120.400 -0.179 0.000 2.550 57 K HA 0.640 4.964 4.320 0.007 0.000 0.252 57 K C -1.067 175.321 176.600 -0.353 0.000 0.943 57 K CA 0.245 56.244 56.287 -0.481 0.000 0.806 57 K CB 2.135 33.959 32.500 -1.128 0.000 1.289 57 K HN 0.237 nan 8.250 nan 0.000 0.435 58 T N 2.930 117.237 114.554 -0.412 0.000 2.893 58 T HA 0.461 4.815 4.350 0.007 0.000 0.291 58 T C -0.690 173.714 174.700 -0.492 0.000 1.028 58 T CA -0.297 61.634 62.100 -0.281 0.000 0.995 58 T CB 0.493 69.282 68.868 -0.133 0.000 1.051 58 T HN 0.513 nan 8.240 nan 0.000 0.470 59 Y N 2.274 122.463 120.300 -0.184 0.000 2.485 59 Y HA 0.405 4.959 4.550 0.006 0.000 0.260 59 Y C -0.291 175.202 175.900 -0.678 0.000 1.173 59 Y CA -0.477 57.376 58.100 -0.412 0.000 1.252 59 Y CB 0.271 38.444 38.460 -0.479 0.000 1.123 59 Y HN 0.545 nan 8.280 nan 0.000 0.524 60 Y N -2.911 117.389 120.300 0.001 0.000 2.693 60 Y HA 0.176 4.730 4.550 0.007 0.000 0.331 60 Y C 1.163 177.028 175.900 -0.058 0.000 1.092 60 Y CA -2.082 56.015 58.100 -0.005 0.000 1.131 60 Y CB 0.035 38.458 38.460 -0.063 0.000 1.318 60 Y HN -0.001 nan 8.280 nan 0.000 0.510 61 Y N -1.222 119.172 120.300 0.158 0.000 2.256 61 Y HA -0.013 4.541 4.550 0.007 0.000 0.288 61 Y C 0.913 176.839 175.900 0.043 0.000 1.155 61 Y CA 0.841 58.981 58.100 0.067 0.000 1.203 61 Y CB -0.659 37.836 38.460 0.058 0.000 0.980 61 Y HN 0.253 nan 8.280 nan 0.000 0.530 62 S N -0.500 114.856 115.700 -0.573 0.000 2.600 62 S HA 0.469 4.943 4.470 0.007 0.000 0.300 62 S C 0.750 175.203 174.600 -0.245 0.000 1.087 62 S CA -0.337 57.642 58.200 -0.369 0.000 0.965 62 S CB 1.375 64.292 63.200 -0.473 0.000 1.089 62 S HN 0.451 nan 8.310 nan 0.000 0.496 63 S N 1.858 117.468 115.700 -0.151 0.000 2.556 63 S HA 0.255 4.729 4.470 0.007 0.000 0.216 63 S C 0.669 175.207 174.600 -0.104 0.000 0.970 63 S CA -0.333 57.800 58.200 -0.110 0.000 0.912 63 S CB -0.132 63.015 63.200 -0.088 0.000 0.790 63 S HN 0.659 nan 8.310 nan 0.000 0.504 64 R N 2.189 122.614 120.500 -0.124 0.000 2.537 64 R HA 0.067 4.411 4.340 0.007 0.000 0.280 64 R C -0.931 175.298 176.300 -0.118 0.000 1.058 64 R CA -0.036 56.002 56.100 -0.103 0.000 1.057 64 R CB 0.181 30.427 30.300 -0.090 0.000 0.973 64 R HN 0.147 nan 8.270 nan 0.000 0.438 65 D N 3.015 123.354 120.400 -0.101 0.000 2.359 65 D HA 0.079 4.723 4.640 0.007 0.000 0.250 65 D C 0.617 176.838 176.300 -0.132 0.000 1.264 65 D CA 0.130 54.057 54.000 -0.121 0.000 0.911 65 D CB 0.839 41.563 40.800 -0.125 0.000 1.056 65 D HN 0.682 nan 8.370 nan 0.000 0.499 66 G N 3.567 112.291 108.800 -0.126 0.000 3.189 66 G HA2 -0.128 3.836 3.960 0.007 0.000 0.225 66 G HA3 -0.128 3.836 3.960 0.007 0.000 0.225 66 G C 1.076 175.916 174.900 -0.100 0.000 1.159 66 G CA -0.290 44.755 45.100 -0.093 0.000 0.763 66 G HN 0.495 nan 8.290 nan 0.000 0.549 67 N N -0.026 118.581 118.700 -0.155 0.000 2.607 67 N HA 0.160 4.904 4.740 0.007 0.000 0.207 67 N C 1.718 177.008 175.510 -0.365 0.000 1.040 67 N CA 1.559 54.521 53.050 -0.146 0.000 0.947 67 N CB 0.575 38.998 38.487 -0.105 0.000 1.293 67 N HN 0.286 nan 8.380 nan 0.000 0.446 68 G N 0.377 108.812 108.800 -0.608 0.000 2.428 68 G HA2 -0.225 3.739 3.960 0.007 0.000 0.199 68 G HA3 -0.225 3.739 3.960 0.007 0.000 0.199 68 G C 0.925 175.275 174.900 -0.917 0.000 1.005 68 G CA 0.434 44.668 45.100 -1.444 0.000 0.671 68 G HN 0.538 nan 8.290 nan 0.000 0.485 69 H N 1.358 120.165 119.070 -0.438 0.000 2.319 69 H HA -0.105 4.456 4.556 0.007 0.000 0.299 69 H C 2.731 178.037 175.328 -0.036 0.000 1.092 69 H CA 2.834 58.827 56.048 -0.093 0.000 1.302 69 H CB -0.548 29.195 29.762 -0.032 0.000 1.373 69 H HN 0.447 nan 8.280 nan 0.000 0.497 70 G N -0.606 108.203 108.800 0.015 0.000 2.418 70 G HA2 -0.248 3.716 3.960 0.007 0.000 0.217 70 G HA3 -0.248 3.716 3.960 0.007 0.000 0.217 70 G C 1.800 176.675 174.900 -0.041 0.000 1.158 70 G CA 1.279 46.375 45.100 -0.006 0.000 0.771 70 G HN 0.417 nan 8.290 nan 0.000 0.545 71 T N -0.221 114.291 114.554 -0.071 0.000 2.788 71 T HA -0.124 4.230 4.350 0.007 0.000 0.268 71 T C 2.016 176.759 174.700 0.072 0.000 1.044 71 T CA 1.239 63.350 62.100 0.019 0.000 1.139 71 T CB -0.371 68.478 68.868 -0.032 0.000 0.867 71 T HN 0.383 nan 8.240 nan 0.000 0.454 72 H N 0.331 119.366 119.070 -0.058 0.000 2.321 72 H HA -0.092 4.469 4.556 0.007 0.000 0.300 72 H C 2.374 177.667 175.328 -0.058 0.000 1.087 72 H CA 1.699 57.749 56.048 0.004 0.000 1.319 72 H CB -0.443 29.392 29.762 0.122 0.000 1.379 72 H HN 0.364 nan 8.280 nan 0.000 0.501 73 C N 0.845 120.163 119.300 0.029 0.000 2.446 73 C HA -0.014 4.450 4.460 0.007 0.000 0.277 73 C C 3.216 178.187 174.990 -0.032 0.000 1.275 73 C CA 0.846 59.847 59.018 -0.028 0.000 1.727 73 C CB -1.212 26.485 27.740 -0.072 0.000 2.010 73 C HN 0.681 nan 8.230 nan 0.000 0.486 74 A N 1.074 123.895 122.820 0.001 0.000 1.940 74 A HA 0.017 4.341 4.320 0.007 0.000 0.219 74 A C 2.402 180.081 177.584 0.159 0.000 1.176 74 A CA 2.146 54.195 52.037 0.021 0.000 0.631 74 A CB -1.255 17.684 19.000 -0.102 0.000 0.814 74 A HN 0.567 nan 8.150 nan 0.000 0.446 75 G N -1.280 107.618 108.800 0.162 0.000 2.422 75 G HA2 -0.160 3.804 3.960 0.007 0.000 0.218 75 G HA3 -0.160 3.804 3.960 0.007 0.000 0.218 75 G C 1.546 176.382 174.900 -0.108 0.000 1.146 75 G CA 1.632 46.728 45.100 -0.006 0.000 0.769 75 G HN 0.441 nan 8.290 nan 0.000 0.547 76 T N 0.687 115.130 114.554 -0.186 0.000 2.857 76 T HA -0.046 4.308 4.350 0.007 0.000 0.266 76 T C 2.582 177.119 174.700 -0.271 0.000 1.048 76 T CA 0.983 62.901 62.100 -0.303 0.000 1.139 76 T CB -0.109 68.522 68.868 -0.395 0.000 0.874 76 T HN 0.078 nan 8.240 nan 0.000 0.455 77 V N 0.728 120.551 119.914 -0.151 0.000 2.233 77 V HA 0.020 4.144 4.120 0.007 0.000 0.247 77 V C 2.055 178.100 176.094 -0.082 0.000 1.050 77 V CA 1.941 64.180 62.300 -0.101 0.000 1.010 77 V CB -0.638 31.154 31.823 -0.051 0.000 0.637 77 V HN 0.608 nan 8.190 nan 0.000 0.444 78 G N -0.273 108.509 108.800 -0.029 0.000 5.482 78 G HA2 0.266 4.230 3.960 0.007 0.000 0.208 78 G HA3 0.266 4.230 3.960 0.007 0.000 0.208 78 G C 0.018 174.940 174.900 0.036 0.000 0.756 78 G CA 0.436 45.527 45.100 -0.015 0.000 0.682 78 G HN 0.537 nan 8.290 nan 0.000 0.405 79 S N -0.492 115.200 115.700 -0.014 0.000 2.585 79 S HA 0.338 4.812 4.470 0.007 0.000 0.273 79 S C 1.553 176.048 174.600 -0.174 0.000 1.339 79 S CA -0.304 57.802 58.200 -0.156 0.000 1.028 79 S CB 2.231 65.222 63.200 -0.349 0.000 0.906 79 S HN 0.381 nan 8.310 nan 0.000 0.528 80 R N 0.914 121.301 120.500 -0.189 0.000 2.112 80 R HA -0.156 4.188 4.340 0.007 0.000 0.242 80 R C 1.579 177.716 176.300 -0.272 0.000 1.137 80 R CA 2.391 58.382 56.100 -0.182 0.000 0.944 80 R CB -1.187 29.024 30.300 -0.148 0.000 0.857 80 R HN 0.845 nan 8.270 nan 0.000 0.435 81 T N -0.944 113.334 114.554 -0.460 0.000 3.031 81 T HA 0.020 4.374 4.350 0.007 0.000 0.254 81 T C 0.593 174.820 174.700 -0.788 0.000 1.060 81 T CA 0.788 62.456 62.100 -0.719 0.000 1.135 81 T CB 0.036 68.232 68.868 -1.120 0.000 0.896 81 T HN 0.345 nan 8.240 nan 0.000 0.472 82 Y N 0.918 121.089 120.300 -0.216 0.000 2.481 82 Y HA 0.536 5.091 4.550 0.008 0.000 0.247 82 Y C 1.329 177.049 175.900 -0.300 0.000 1.151 82 Y CA -1.337 56.610 58.100 -0.254 0.000 1.238 82 Y CB 0.227 38.517 38.460 -0.284 0.000 1.179 82 Y HN 0.112 nan 8.280 nan 0.000 0.524 83 G N -0.345 108.337 108.800 -0.196 0.000 2.389 83 G HA2 0.425 4.389 3.960 0.007 0.000 0.328 83 G HA3 0.425 4.389 3.960 0.007 0.000 0.328 83 G C 0.529 175.278 174.900 -0.252 0.000 1.133 83 G CA -0.353 44.622 45.100 -0.208 0.000 0.891 83 G HN 0.008 nan 8.290 nan 0.000 0.485 84 V N 1.621 121.380 119.914 -0.258 0.000 2.283 84 V HA 0.079 4.203 4.120 0.007 0.000 0.243 84 V C 1.957 177.975 176.094 -0.126 0.000 1.039 84 V CA 2.003 64.165 62.300 -0.230 0.000 1.016 84 V CB -0.398 31.307 31.823 -0.197 0.000 0.650 84 V HN 0.813 nan 8.190 nan 0.000 0.449 85 A N -0.220 122.554 122.820 -0.076 0.000 2.690 85 A HA 0.384 4.708 4.320 0.007 0.000 0.342 85 A C 0.872 178.437 177.584 -0.031 0.000 1.410 85 A CA -0.397 51.642 52.037 0.004 0.000 0.958 85 A CB 0.054 19.093 19.000 0.066 0.000 1.153 85 A HN 0.411 nan 8.150 nan 0.000 0.497 86 K N 0.564 120.921 120.400 -0.073 0.000 2.555 86 K HA -0.001 4.323 4.320 0.007 0.000 0.193 86 K C 0.689 177.278 176.600 -0.019 0.000 1.032 86 K CA 0.906 57.148 56.287 -0.076 0.000 1.004 86 K CB 0.143 32.564 32.500 -0.132 0.000 0.804 86 K HN 0.570 nan 8.250 nan 0.000 0.496 87 K N -0.182 120.222 120.400 0.007 0.000 2.483 87 K HA 0.071 4.395 4.320 0.007 0.000 0.206 87 K C 0.160 176.752 176.600 -0.014 0.000 1.086 87 K CA -0.098 56.194 56.287 0.007 0.000 1.052 87 K CB 1.310 33.828 32.500 0.029 0.000 0.904 87 K HN -0.080 nan 8.250 nan 0.000 0.557 88 T N 0.867 115.408 114.554 -0.022 0.000 2.802 88 T HA 0.006 4.360 4.350 0.007 0.000 0.305 88 T C -0.272 174.351 174.700 -0.128 0.000 1.053 88 T CA -0.039 62.027 62.100 -0.057 0.000 1.058 88 T CB 0.785 69.626 68.868 -0.044 0.000 0.988 88 T HN 0.046 nan 8.240 nan 0.000 0.539 89 Q N 2.216 121.891 119.800 -0.209 0.000 2.256 89 Q HA 0.541 4.885 4.340 0.007 0.000 0.254 89 Q C -1.450 174.189 176.000 -0.601 0.000 0.916 89 Q CA -0.222 55.337 55.803 -0.407 0.000 0.932 89 Q CB 0.652 29.113 28.738 -0.462 0.000 1.207 89 Q HN 0.581 nan 8.270 nan 0.000 0.426 90 L N 4.444 125.278 121.223 -0.648 0.000 2.307 90 L HA 0.572 4.916 4.340 0.007 0.000 0.284 90 L C -1.006 175.410 176.870 -0.756 0.000 1.023 90 L CA -0.618 53.864 54.840 -0.597 0.000 0.810 90 L CB 0.930 42.727 42.059 -0.436 0.000 1.231 90 L HN 0.607 nan 8.230 nan 0.000 0.423 91 F N 0.731 120.491 119.950 -0.317 0.000 2.493 91 F HA 0.604 5.136 4.527 0.007 0.000 0.329 91 F C 0.746 176.445 175.800 -0.167 0.000 1.126 91 F CA -1.009 56.791 58.000 -0.333 0.000 0.937 91 F CB 1.935 40.498 39.000 -0.728 0.000 1.146 91 F HN 0.381 nan 8.300 nan 0.000 0.442 92 G N 2.016 110.865 108.800 0.081 0.000 2.332 92 G HA2 0.557 4.521 3.960 0.007 0.000 0.310 92 G HA3 0.557 4.521 3.960 0.007 0.000 0.310 92 G C -1.480 173.491 174.900 0.119 0.000 1.123 92 G CA -0.568 44.566 45.100 0.057 0.000 0.873 92 G HN 0.463 nan 8.290 nan 0.000 0.460 93 V N 2.803 122.807 119.914 0.150 0.000 2.409 93 V HA 0.325 4.449 4.120 0.007 0.000 0.290 93 V C 0.125 176.299 176.094 0.134 0.000 1.017 93 V CA -0.977 61.411 62.300 0.147 0.000 0.841 93 V CB 1.578 33.559 31.823 0.264 0.000 1.003 93 V HN 0.788 nan 8.190 nan 0.000 0.426 94 K N 4.060 124.526 120.400 0.110 0.000 2.231 94 K HA 0.348 4.672 4.320 0.007 0.000 0.275 94 K C 0.652 177.453 176.600 0.335 0.000 1.105 94 K CA -0.213 56.171 56.287 0.162 0.000 0.931 94 K CB 1.054 33.614 32.500 0.100 0.000 1.296 94 K HN 0.654 nan 8.250 nan 0.000 0.446 95 V N 2.365 122.452 119.914 0.289 0.000 3.661 95 V HA 0.282 4.406 4.120 0.007 0.000 0.271 95 V C 0.196 176.501 176.094 0.352 0.000 1.315 95 V CA -0.173 62.295 62.300 0.279 0.000 1.072 95 V CB -0.243 31.629 31.823 0.081 0.000 0.830 95 V HN 0.453 nan 8.190 nan 0.000 0.443 96 L N 2.509 123.862 121.223 0.217 0.000 2.325 96 L HA 0.572 4.916 4.340 0.007 0.000 0.278 96 L C -0.050 176.650 176.870 -0.282 0.000 1.023 96 L CA -0.815 54.044 54.840 0.032 0.000 0.811 96 L CB 1.654 43.701 42.059 -0.020 0.000 1.249 96 L HN 0.326 nan 8.230 nan 0.000 0.431 97 D N -0.153 119.912 120.400 -0.558 0.000 2.414 97 D HA -0.019 4.625 4.640 0.007 0.000 0.251 97 D C 0.317 176.398 176.300 -0.365 0.000 1.252 97 D CA -0.402 53.114 54.000 -0.807 0.000 0.999 97 D CB 0.595 40.958 40.800 -0.730 0.000 1.093 97 D HN 0.368 nan 8.370 nan 0.000 0.515 98 D N -1.191 119.045 120.400 -0.273 0.000 2.392 98 D HA -0.069 4.575 4.640 0.007 0.000 0.228 98 D C 0.488 176.731 176.300 -0.095 0.000 1.003 98 D CA 0.405 54.317 54.000 -0.147 0.000 0.917 98 D CB -0.195 40.553 40.800 -0.086 0.000 0.890 98 D HN 0.301 nan 8.370 nan 0.000 0.532 99 N N -0.293 118.345 118.700 -0.104 0.000 2.280 99 N HA 0.078 4.822 4.740 0.007 0.000 0.192 99 N C 1.326 176.785 175.510 -0.085 0.000 1.109 99 N CA 0.645 53.653 53.050 -0.070 0.000 0.855 99 N CB 1.132 39.586 38.487 -0.055 0.000 0.974 99 N HN 0.199 nan 8.380 nan 0.000 0.482 100 G N -0.040 108.688 108.800 -0.120 0.000 2.141 100 G HA2 -0.235 3.729 3.960 0.007 0.000 0.242 100 G HA3 -0.235 3.729 3.960 0.007 0.000 0.242 100 G C -0.126 174.698 174.900 -0.127 0.000 0.982 100 G CA 0.160 45.172 45.100 -0.147 0.000 0.662 100 G HN 0.310 nan 8.290 nan 0.000 0.527 101 S N -0.574 115.062 115.700 -0.106 0.000 2.593 101 S HA 0.898 5.372 4.470 0.007 0.000 0.297 101 S C 0.378 174.962 174.600 -0.026 0.000 1.112 101 S CA 0.080 58.239 58.200 -0.068 0.000 1.043 101 S CB 2.119 65.285 63.200 -0.056 0.000 1.054 101 S HN 1.684 nan 8.310 nan 0.000 0.516 102 G N 1.018 109.824 108.800 0.009 0.000 2.667 102 G HA2 0.511 4.475 3.960 0.007 0.000 0.294 102 G HA3 0.511 4.475 3.960 0.007 0.000 0.294 102 G C -1.723 173.185 174.900 0.013 0.000 1.467 102 G CA -0.902 44.250 45.100 0.087 0.000 0.852 102 G HN 0.698 nan 8.290 nan 0.000 0.521 103 Q N 0.156 119.969 119.800 0.021 0.000 2.260 103 Q HA 0.401 4.745 4.340 0.007 0.000 0.238 103 Q C 0.098 176.127 176.000 0.048 0.000 0.948 103 Q CA -0.831 54.951 55.803 -0.035 0.000 0.895 103 Q CB 1.283 30.003 28.738 -0.029 0.000 1.218 103 Q HN 0.457 nan 8.270 nan 0.000 0.470 104 Y N 1.280 121.557 120.300 -0.039 0.000 2.151 104 Y HA -0.265 4.289 4.550 0.007 0.000 0.284 104 Y C 2.772 178.623 175.900 -0.082 0.000 1.166 104 Y CA 1.700 59.766 58.100 -0.057 0.000 1.163 104 Y CB -0.724 37.705 38.460 -0.052 0.000 0.974 104 Y HN 0.861 nan 8.280 nan 0.000 0.511 105 S N -1.636 114.113 115.700 0.082 0.000 2.383 105 S HA -0.193 4.281 4.470 0.007 0.000 0.229 105 S C 1.994 176.527 174.600 -0.112 0.000 1.030 105 S CA 1.738 59.928 58.200 -0.017 0.000 1.002 105 S CB -1.048 62.139 63.200 -0.020 0.000 0.829 105 S HN 0.431 nan 8.310 nan 0.000 0.467 106 T N 2.756 117.219 114.554 -0.153 0.000 2.770 106 T HA 0.166 4.520 4.350 0.007 0.000 0.263 106 T C 1.774 176.242 174.700 -0.387 0.000 1.039 106 T CA 1.312 63.187 62.100 -0.376 0.000 1.142 106 T CB -0.505 68.169 68.868 -0.323 0.000 0.868 106 T HN 0.361 nan 8.240 nan 0.000 0.435 107 I N 0.759 121.240 120.570 -0.148 0.000 2.194 107 I HA -0.181 3.993 4.170 0.007 0.000 0.246 107 I C 2.198 178.258 176.117 -0.095 0.000 1.093 107 I CA 1.371 62.627 61.300 -0.073 0.000 1.355 107 I CB -0.432 37.599 38.000 0.051 0.000 1.046 107 I HN 0.221 nan 8.210 nan 0.000 0.413 108 I N 0.492 121.002 120.570 -0.099 0.000 2.179 108 I HA -0.289 3.885 4.170 0.007 0.000 0.242 108 I C 2.798 178.864 176.117 -0.086 0.000 1.088 108 I CA 1.333 62.578 61.300 -0.092 0.000 1.357 108 I CB -0.525 37.423 38.000 -0.088 0.000 1.051 108 I HN 0.187 nan 8.210 nan 0.000 0.409 109 A N 0.974 123.707 122.820 -0.145 0.000 1.917 109 A HA -0.191 4.133 4.320 0.007 0.000 0.219 109 A C 2.437 180.018 177.584 -0.004 0.000 1.182 109 A CA 2.134 54.104 52.037 -0.111 0.000 0.633 109 A CB -1.540 17.306 19.000 -0.257 0.000 0.819 109 A HN 0.483 nan 8.150 nan 0.000 0.448 110 G N -0.974 107.746 108.800 -0.134 0.000 2.422 110 G HA2 -0.204 3.760 3.960 0.007 0.000 0.218 110 G HA3 -0.204 3.760 3.960 0.007 0.000 0.218 110 G C 1.643 176.642 174.900 0.165 0.000 1.146 110 G CA 1.142 46.312 45.100 0.116 0.000 0.769 110 G HN 0.473 nan 8.290 nan 0.000 0.547 111 M N 0.493 120.124 119.600 0.052 0.000 2.132 111 M HA -0.030 4.454 4.480 0.007 0.000 0.263 111 M C 2.038 178.341 176.300 0.004 0.000 1.065 111 M CA 1.270 56.580 55.300 0.017 0.000 1.122 111 M CB -0.269 32.318 32.600 -0.021 0.000 1.365 111 M HN 0.079 nan 8.290 nan 0.000 0.411 112 D N 0.091 120.506 120.400 0.025 0.000 2.144 112 D HA -0.139 4.505 4.640 0.007 0.000 0.200 112 D C 1.670 177.986 176.300 0.027 0.000 0.978 112 D CA 1.095 55.102 54.000 0.012 0.000 0.833 112 D CB -0.360 40.453 40.800 0.022 0.000 0.961 112 D HN 0.263 nan 8.370 nan 0.000 0.470 113 F N 1.897 121.840 119.950 -0.011 0.000 2.065 113 F HA -0.274 4.257 4.527 0.006 0.000 0.298 113 F C 2.225 177.968 175.800 -0.095 0.000 1.112 113 F CA 1.299 59.294 58.000 -0.007 0.000 1.212 113 F CB -0.460 38.590 39.000 0.083 0.000 0.975 113 F HN -0.220 nan 8.300 nan 0.000 0.476 114 V N 0.922 120.731 119.914 -0.176 0.000 2.287 114 V HA -0.361 3.763 4.120 0.007 0.000 0.248 114 V C 2.813 178.595 176.094 -0.520 0.000 1.053 114 V CA 1.938 63.914 62.300 -0.540 0.000 1.027 114 V CB -1.759 29.773 31.823 -0.484 0.000 0.646 114 V HN 0.559 nan 8.190 nan 0.000 0.447 115 A N -0.806 121.834 122.820 -0.301 0.000 1.917 115 A HA -0.293 4.031 4.320 0.007 0.000 0.219 115 A C 2.552 179.998 177.584 -0.230 0.000 1.182 115 A CA 2.657 54.562 52.037 -0.221 0.000 0.633 115 A CB -0.703 18.217 19.000 -0.134 0.000 0.819 115 A HN 0.515 nan 8.150 nan 0.000 0.448 116 S N -1.086 114.450 115.700 -0.275 0.000 2.371 116 S HA -0.119 4.355 4.470 0.007 0.000 0.221 116 S C 1.794 176.196 174.600 -0.330 0.000 1.036 116 S CA 1.291 59.338 58.200 -0.255 0.000 0.965 116 S CB -0.388 62.682 63.200 -0.216 0.000 0.845 116 S HN 0.624 nan 8.310 nan 0.000 0.475 117 D N 1.338 121.401 120.400 -0.562 0.000 2.182 117 D HA -0.172 4.472 4.640 0.007 0.000 0.201 117 D C 1.976 178.107 176.300 -0.282 0.000 0.986 117 D CA 1.506 55.171 54.000 -0.558 0.000 0.847 117 D CB -0.149 40.054 40.800 -0.994 0.000 0.942 117 D HN 0.671 nan 8.370 nan 0.000 0.467 118 K N -0.175 120.082 120.400 -0.239 0.000 2.280 118 K HA -0.129 4.195 4.320 0.007 0.000 0.202 118 K C 1.417 177.980 176.600 -0.062 0.000 1.047 118 K CA 1.523 57.770 56.287 -0.067 0.000 0.942 118 K CB -0.382 32.074 32.500 -0.074 0.000 0.739 118 K HN 0.175 nan 8.250 nan 0.000 0.457 119 N N 0.720 119.358 118.700 -0.104 0.000 2.459 119 N HA -0.057 4.687 4.740 0.007 0.000 0.181 119 N C 0.534 176.002 175.510 -0.069 0.000 1.046 119 N CA 1.016 54.020 53.050 -0.077 0.000 0.904 119 N CB -0.052 38.385 38.487 -0.085 0.000 0.964 119 N HN 0.440 nan 8.380 nan 0.000 0.444 120 N N -0.238 118.406 118.700 -0.093 0.000 2.280 120 N HA 0.094 4.838 4.740 0.007 0.000 0.192 120 N C -0.329 175.142 175.510 -0.065 0.000 1.109 120 N CA 0.025 53.027 53.050 -0.079 0.000 0.855 120 N CB 0.497 38.925 38.487 -0.098 0.000 0.974 120 N HN 0.003 nan 8.380 nan 0.000 0.482 121 R N 0.791 121.257 120.500 -0.057 0.000 2.732 121 R HA 0.262 4.606 4.340 0.007 0.000 0.278 121 R C -0.832 175.490 176.300 0.037 0.000 0.976 121 R CA -0.710 55.377 56.100 -0.022 0.000 0.963 121 R CB 0.650 30.911 30.300 -0.064 0.000 1.150 121 R HN -0.044 nan 8.270 nan 0.000 0.478 122 N N 0.442 119.184 118.700 0.070 0.000 2.558 122 N HA 0.162 4.906 4.740 0.007 0.000 0.233 122 N C -1.236 174.326 175.510 0.086 0.000 1.038 122 N CA -0.147 52.940 53.050 0.062 0.000 0.934 122 N CB 0.294 38.810 38.487 0.048 0.000 1.175 122 N HN 0.428 nan 8.380 nan 0.000 0.512 123 c N 5.401 124.048 118.600 0.079 0.000 3.414 123 c HA 0.307 4.881 4.570 0.007 0.000 0.208 123 c C -1.150 172.970 174.090 0.050 0.000 1.422 123 c CA -1.001 55.378 56.329 0.084 0.000 1.437 123 c CB 0.424 43.015 42.510 0.135 0.000 1.850 123 c HN 0.628 nan 8.230 nan 0.000 0.481 124 P HA -0.141 nan 4.420 nan 0.000 0.218 124 P C 1.536 178.843 177.300 0.010 0.000 1.148 124 P CA 1.429 64.539 63.100 0.017 0.000 0.822 124 P CB 0.180 31.886 31.700 0.009 0.000 0.784 125 K N -1.114 119.293 120.400 0.011 0.000 2.400 125 K HA 0.311 4.635 4.320 0.007 0.000 0.194 125 K C 1.245 177.851 176.600 0.009 0.000 1.033 125 K CA 0.659 56.946 56.287 0.001 0.000 1.021 125 K CB -0.146 32.349 32.500 -0.008 0.000 0.808 125 K HN 0.258 nan 8.250 nan 0.000 0.505 126 G N -0.153 108.665 108.800 0.030 0.000 2.355 126 G HA2 -0.037 3.927 3.960 0.007 0.000 0.619 126 G HA3 -0.037 3.927 3.960 0.007 0.000 0.619 126 G C -1.605 173.341 174.900 0.078 0.000 1.337 126 G CA -0.914 44.211 45.100 0.042 0.000 0.993 126 G HN -0.117 nan 8.290 nan 0.000 0.599 127 V N -0.184 119.784 119.914 0.091 0.000 2.588 127 V HA 0.741 4.865 4.120 0.007 0.000 0.304 127 V C 0.161 176.332 176.094 0.130 0.000 1.042 127 V CA -0.751 61.639 62.300 0.151 0.000 0.877 127 V CB 1.581 33.503 31.823 0.166 0.000 0.996 127 V HN 0.970 nan 8.190 nan 0.000 0.425 128 V N 2.915 122.930 119.914 0.169 0.000 2.769 128 V HA 0.916 5.040 4.120 0.007 0.000 0.312 128 V C 0.119 176.327 176.094 0.190 0.000 1.061 128 V CA -0.582 61.800 62.300 0.137 0.000 0.931 128 V CB 2.024 33.911 31.823 0.106 0.000 1.010 128 V HN 1.026 nan 8.190 nan 0.000 0.433 129 A N 2.202 125.100 122.820 0.131 0.000 2.343 129 A HA 0.797 5.121 4.320 0.007 0.000 0.316 129 A C -0.408 177.239 177.584 0.105 0.000 1.104 129 A CA -0.491 51.629 52.037 0.138 0.000 0.768 129 A CB 1.751 20.792 19.000 0.068 0.000 1.213 129 A HN 0.740 nan 8.150 nan 0.000 0.456 130 S N 1.783 117.553 115.700 0.116 0.000 2.530 130 S HA 0.618 5.092 4.470 0.007 0.000 0.322 130 S C -1.241 173.413 174.600 0.090 0.000 1.085 130 S CA -0.391 57.861 58.200 0.087 0.000 1.096 130 S CB -0.061 63.181 63.200 0.071 0.000 0.988 130 S HN 0.532 nan 8.310 nan 0.000 0.466 131 L N 4.761 126.031 121.223 0.079 0.000 2.356 131 L HA 0.423 4.767 4.340 0.007 0.000 0.264 131 L C 0.226 177.151 176.870 0.091 0.000 1.029 131 L CA 0.075 54.965 54.840 0.083 0.000 0.897 131 L CB 1.521 43.618 42.059 0.063 0.000 1.256 131 L HN 0.540 nan 8.230 nan 0.000 0.444 132 S N 4.515 120.289 115.700 0.122 0.000 3.548 132 S HA 0.605 5.079 4.470 0.007 0.000 0.195 132 S C -0.296 174.416 174.600 0.188 0.000 1.432 132 S CA -0.443 57.854 58.200 0.162 0.000 1.087 132 S CB -0.592 62.717 63.200 0.183 0.000 1.337 132 S HN 0.407 nan 8.310 nan 0.000 0.505 133 L N -2.175 119.116 121.223 0.113 0.000 2.720 133 L HA 1.089 5.433 4.340 0.007 0.000 0.261 133 L C -0.345 176.575 176.870 0.083 0.000 1.046 133 L CA -0.774 54.114 54.840 0.081 0.000 0.886 133 L CB 0.813 42.919 42.059 0.078 0.000 1.493 133 L HN 0.201 nan 8.230 nan 0.000 0.407 134 G N -2.162 106.697 108.800 0.098 0.000 2.322 134 G HA2 0.705 4.669 3.960 0.007 0.000 0.295 134 G HA3 0.705 4.669 3.960 0.007 0.000 0.295 134 G C -1.137 173.884 174.900 0.202 0.000 1.369 134 G CA 0.174 45.364 45.100 0.150 0.000 0.821 134 G HN 1.431 nan 8.290 nan 0.000 0.536 135 G N -1.679 107.310 108.800 0.315 0.000 2.753 135 G HA2 0.779 4.743 3.960 0.007 0.000 0.303 135 G HA3 0.779 4.743 3.960 0.007 0.000 0.303 135 G C 0.333 175.484 174.900 0.417 0.000 1.242 135 G CA 0.503 45.798 45.100 0.326 0.000 0.810 135 G HN 1.670 nan 8.290 nan 0.000 0.515 136 G N -1.359 107.618 108.800 0.295 0.000 2.630 136 G HA2 0.381 4.345 3.960 0.007 0.000 0.236 136 G HA3 0.381 4.345 3.960 0.007 0.000 0.236 136 G C -0.136 174.875 174.900 0.185 0.000 1.248 136 G CA -0.022 45.168 45.100 0.150 0.000 0.844 136 G HN 0.790 nan 8.290 nan 0.000 0.588 137 Y N 0.671 120.944 120.300 -0.044 0.000 2.811 137 Y HA 0.289 4.843 4.550 0.007 0.000 0.334 137 Y C 0.648 176.553 175.900 0.009 0.000 1.247 137 Y CA 1.099 59.178 58.100 -0.035 0.000 1.526 137 Y CB 0.584 38.993 38.460 -0.085 0.000 1.284 137 Y HN 0.500 nan 8.280 nan 0.000 0.586 138 S N 3.459 118.645 115.700 -0.856 0.000 2.614 138 S HA 0.277 4.751 4.470 0.007 0.000 0.275 138 S C 0.424 174.510 174.600 -0.858 0.000 1.161 138 S CA -0.221 57.590 58.200 -0.648 0.000 0.969 138 S CB 0.762 63.650 63.200 -0.519 0.000 1.059 138 S HN 0.910 nan 8.310 nan 0.000 0.482 139 S N 3.595 118.971 115.700 -0.540 0.000 2.402 139 S HA -0.060 4.414 4.470 0.007 0.000 0.229 139 S C 1.619 176.081 174.600 -0.229 0.000 1.021 139 S CA 1.525 59.545 58.200 -0.301 0.000 0.974 139 S CB -0.509 62.675 63.200 -0.027 0.000 0.800 139 S HN 0.598 nan 8.310 nan 0.000 0.484 140 S N 1.230 116.799 115.700 -0.219 0.000 2.406 140 S HA 0.070 4.544 4.470 0.007 0.000 0.228 140 S C 1.884 176.345 174.600 -0.231 0.000 1.020 140 S CA 0.967 59.061 58.200 -0.175 0.000 0.965 140 S CB -0.391 62.732 63.200 -0.128 0.000 0.798 140 S HN 0.434 nan 8.310 nan 0.000 0.488 141 V N 2.776 122.469 119.914 -0.369 0.000 2.323 141 V HA -0.117 4.007 4.120 0.007 0.000 0.244 141 V C 2.098 178.024 176.094 -0.281 0.000 1.041 141 V CA 1.468 63.524 62.300 -0.407 0.000 1.025 141 V CB -0.840 30.546 31.823 -0.728 0.000 0.656 141 V HN 0.360 nan 8.190 nan 0.000 0.451 142 N N 0.170 118.692 118.700 -0.296 0.000 2.104 142 N HA -0.173 4.571 4.740 0.007 0.000 0.190 142 N C 2.129 177.566 175.510 -0.122 0.000 1.024 142 N CA 1.833 54.769 53.050 -0.189 0.000 0.853 142 N CB -0.527 37.847 38.487 -0.188 0.000 1.008 142 N HN 0.412 nan 8.380 nan 0.000 0.424 143 S N -0.143 115.482 115.700 -0.125 0.000 2.368 143 S HA -0.001 4.473 4.470 0.007 0.000 0.225 143 S C 1.924 176.479 174.600 -0.075 0.000 1.030 143 S CA 1.193 59.343 58.200 -0.082 0.000 0.999 143 S CB -0.305 62.849 63.200 -0.075 0.000 0.844 143 S HN 0.408 nan 8.310 nan 0.000 0.459 144 A N 1.115 123.879 122.820 -0.093 0.000 1.933 144 A HA 0.203 4.527 4.320 0.007 0.000 0.218 144 A C 2.399 179.943 177.584 -0.065 0.000 1.175 144 A CA 1.790 53.781 52.037 -0.077 0.000 0.628 144 A CB -1.196 17.750 19.000 -0.089 0.000 0.814 144 A HN 0.715 nan 8.150 nan 0.000 0.444 145 A N -0.211 122.567 122.820 -0.071 0.000 1.930 145 A HA 0.236 4.560 4.320 0.007 0.000 0.217 145 A C 2.478 180.040 177.584 -0.037 0.000 1.175 145 A CA 1.813 53.820 52.037 -0.050 0.000 0.627 145 A CB -0.916 18.054 19.000 -0.050 0.000 0.815 145 A HN 0.987 nan 8.150 nan 0.000 0.443 146 A N -0.061 122.736 122.820 -0.039 0.000 1.902 146 A HA -0.162 4.162 4.320 0.007 0.000 0.217 146 A C 2.250 179.817 177.584 -0.028 0.000 1.181 146 A CA 1.471 53.492 52.037 -0.027 0.000 0.623 146 A CB -0.478 18.507 19.000 -0.025 0.000 0.818 146 A HN 0.532 nan 8.150 nan 0.000 0.443 147 R N -1.224 119.255 120.500 -0.036 0.000 2.083 147 R HA -0.137 4.207 4.340 0.007 0.000 0.237 147 R C 2.131 178.405 176.300 -0.042 0.000 1.137 147 R CA 1.516 57.594 56.100 -0.037 0.000 0.951 147 R CB -0.643 29.632 30.300 -0.042 0.000 0.851 147 R HN 0.493 nan 8.270 nan 0.000 0.434 148 L N 1.355 122.551 121.223 -0.047 0.000 2.046 148 L HA -0.208 4.136 4.340 0.007 0.000 0.208 148 L C 2.421 179.265 176.870 -0.044 0.000 1.077 148 L CA 1.855 56.662 54.840 -0.056 0.000 0.747 148 L CB -0.574 41.451 42.059 -0.057 0.000 0.896 148 L HN 0.074 nan 8.230 nan 0.000 0.432 149 Q N -0.866 118.917 119.800 -0.028 0.000 2.050 149 Q HA -0.204 4.140 4.340 0.007 0.000 0.202 149 Q C 2.493 178.484 176.000 -0.015 0.000 0.980 149 Q CA 2.259 58.053 55.803 -0.015 0.000 0.840 149 Q CB -0.657 28.077 28.738 -0.006 0.000 0.898 149 Q HN 0.560 nan 8.270 nan 0.000 0.424 150 S N -0.488 115.201 115.700 -0.019 0.000 2.387 150 S HA -0.199 4.275 4.470 0.007 0.000 0.230 150 S C 1.878 176.464 174.600 -0.024 0.000 1.035 150 S CA 1.779 59.968 58.200 -0.018 0.000 1.014 150 S CB -0.705 62.483 63.200 -0.020 0.000 0.836 150 S HN 0.682 nan 8.310 nan 0.000 0.466 151 S N -0.129 115.551 115.700 -0.034 0.000 2.547 151 S HA 0.242 4.716 4.470 0.007 0.000 0.235 151 S C 1.378 175.956 174.600 -0.038 0.000 0.980 151 S CA 1.095 59.269 58.200 -0.043 0.000 0.941 151 S CB -0.568 62.594 63.200 -0.064 0.000 0.763 151 S HN 1.483 nan 8.310 nan 0.000 0.532 152 G N -0.388 108.395 108.800 -0.027 0.000 2.145 152 G HA2 -0.131 3.833 3.960 0.007 0.000 0.176 152 G HA3 -0.131 3.833 3.960 0.007 0.000 0.176 152 G C -0.277 174.617 174.900 -0.011 0.000 1.013 152 G CA -0.224 44.866 45.100 -0.017 0.000 0.689 152 G HN 0.721 nan 8.290 nan 0.000 0.506 153 V N 1.840 121.745 119.914 -0.015 0.000 2.495 153 V HA 0.665 4.789 4.120 0.007 0.000 0.298 153 V C 0.760 176.862 176.094 0.013 0.000 1.031 153 V CA -1.012 61.287 62.300 -0.002 0.000 0.871 153 V CB 1.844 33.645 31.823 -0.037 0.000 0.988 153 V HN 0.423 nan 8.190 nan 0.000 0.432 154 M N 5.637 125.257 119.600 0.035 0.000 2.220 154 M HA 0.291 4.775 4.480 0.007 0.000 0.343 154 M C -0.960 175.367 176.300 0.045 0.000 1.470 154 M CA 0.211 55.536 55.300 0.041 0.000 1.161 154 M CB 0.650 33.282 32.600 0.054 0.000 1.737 154 M HN 0.458 nan 8.290 nan 0.000 0.464 155 V N 5.811 125.745 119.914 0.033 0.000 2.383 155 V HA 0.612 4.736 4.120 0.007 0.000 0.275 155 V C 0.292 176.409 176.094 0.038 0.000 1.036 155 V CA -0.743 61.577 62.300 0.033 0.000 0.889 155 V CB 0.782 32.614 31.823 0.015 0.000 0.985 155 V HN 0.911 nan 8.190 nan 0.000 0.459 156 A N 5.317 128.165 122.820 0.047 0.000 2.331 156 A HA 0.922 5.246 4.320 0.007 0.000 0.320 156 A C -0.557 177.054 177.584 0.044 0.000 1.138 156 A CA -0.554 51.511 52.037 0.046 0.000 0.790 156 A CB 1.753 20.786 19.000 0.055 0.000 1.206 156 A HN 1.389 nan 8.150 nan 0.000 0.470 157 V N -0.495 119.440 119.914 0.035 0.000 2.925 157 V HA 0.911 5.035 4.120 0.007 0.000 0.311 157 V C 0.177 176.290 176.094 0.032 0.000 1.104 157 V CA -0.542 61.781 62.300 0.037 0.000 0.954 157 V CB 1.169 33.010 31.823 0.030 0.000 1.022 157 V HN 1.817 nan 8.190 nan 0.000 0.427 158 A N 2.759 125.606 122.820 0.045 0.000 2.477 158 A HA 0.707 5.031 4.320 0.007 0.000 0.246 158 A C 1.513 179.106 177.584 0.015 0.000 1.078 158 A CA 0.239 52.300 52.037 0.040 0.000 0.770 158 A CB 0.713 19.753 19.000 0.067 0.000 1.011 158 A HN 2.195 nan 8.150 nan 0.000 0.494 159 A N 2.274 125.086 122.820 -0.014 0.000 2.019 159 A HA 0.427 4.751 4.320 0.007 0.000 0.219 159 A C 1.530 179.076 177.584 -0.063 0.000 1.164 159 A CA 1.694 53.708 52.037 -0.038 0.000 0.644 159 A CB -0.930 18.019 19.000 -0.084 0.000 0.805 159 A HN 2.864 nan 8.150 nan 0.000 0.449 160 G N -1.637 107.133 108.800 -0.049 0.000 2.570 160 G HA2 -0.033 3.931 3.960 0.007 0.000 0.686 160 G HA3 -0.033 3.931 3.960 0.007 0.000 0.686 160 G C -0.646 174.220 174.900 -0.057 0.000 1.257 160 G CA -0.205 44.817 45.100 -0.130 0.000 0.846 160 G HN 0.284 nan 8.290 nan 0.000 0.627 161 N N 0.957 119.622 118.700 -0.058 0.000 2.458 161 N HA 0.141 4.885 4.740 0.007 0.000 0.274 161 N C 0.588 176.133 175.510 0.058 0.000 1.242 161 N CA -0.342 52.770 53.050 0.103 0.000 0.904 161 N CB 0.294 38.787 38.487 0.010 0.000 1.206 161 N HN 0.537 nan 8.380 nan 0.000 0.510 162 N N 0.951 119.620 118.700 -0.052 0.000 2.203 162 N HA -0.020 4.724 4.740 0.007 0.000 0.207 162 N C 0.019 175.565 175.510 0.061 0.000 1.130 162 N CA -0.114 52.919 53.050 -0.028 0.000 0.861 162 N CB 0.286 38.686 38.487 -0.146 0.000 1.005 162 N HN 0.092 nan 8.380 nan 0.000 0.507 163 N N 1.167 119.934 118.700 0.112 0.000 2.707 163 N HA -0.230 4.514 4.740 0.007 0.000 0.253 163 N C -0.924 174.710 175.510 0.207 0.000 0.998 163 N CA 0.699 53.869 53.050 0.200 0.000 0.751 163 N CB -0.882 37.723 38.487 0.198 0.000 0.920 163 N HN 0.476 nan 8.380 nan 0.000 0.539 164 A N -0.528 122.258 122.820 -0.057 0.000 2.524 164 A HA 0.515 4.839 4.320 0.007 0.000 0.286 164 A C -0.904 176.240 177.584 -0.733 0.000 1.203 164 A CA -0.526 51.381 52.037 -0.217 0.000 0.736 164 A CB 0.962 20.005 19.000 0.072 0.000 1.322 164 A HN 0.270 nan 8.150 nan 0.000 0.424 165 D N 0.722 120.824 120.400 -0.498 0.000 2.343 165 D HA 0.373 5.017 4.640 0.007 0.000 0.255 165 D C 1.145 177.411 176.300 -0.057 0.000 1.187 165 D CA 0.602 54.364 54.000 -0.398 0.000 0.875 165 D CB 1.543 42.266 40.800 -0.127 0.000 1.136 165 D HN 0.550 nan 8.370 nan 0.000 0.469 166 A N 5.026 127.822 122.820 -0.040 0.000 2.248 166 A HA -0.160 4.164 4.320 0.007 0.000 0.210 166 A C 2.023 179.725 177.584 0.196 0.000 1.174 166 A CA 0.664 52.791 52.037 0.149 0.000 0.750 166 A CB -0.385 18.640 19.000 0.043 0.000 0.780 166 A HN 0.756 nan 8.150 nan 0.000 0.478 167 R N -0.209 120.345 120.500 0.090 0.000 2.241 167 R HA -0.072 4.272 4.340 0.007 0.000 0.224 167 R C 0.458 176.763 176.300 0.008 0.000 1.101 167 R CA 1.791 57.919 56.100 0.047 0.000 0.995 167 R CB -0.634 29.663 30.300 -0.005 0.000 0.870 167 R HN 0.578 nan 8.270 nan 0.000 0.463 168 N N -0.854 117.809 118.700 -0.062 0.000 2.235 168 N HA 0.109 4.853 4.740 0.007 0.000 0.209 168 N C -1.139 174.067 175.510 -0.506 0.000 1.122 168 N CA -0.204 52.664 53.050 -0.304 0.000 0.845 168 N CB 0.412 38.631 38.487 -0.447 0.000 1.004 168 N HN 0.127 nan 8.380 nan 0.000 0.499 169 Y N -0.539 119.849 120.300 0.148 0.000 2.499 169 Y HA 0.530 5.084 4.550 0.007 0.000 0.347 169 Y C -0.131 175.826 175.900 0.095 0.000 0.987 169 Y CA -1.004 57.168 58.100 0.121 0.000 1.044 169 Y CB 1.930 40.432 38.460 0.069 0.000 1.245 169 Y HN -0.267 nan 8.280 nan 0.000 0.461 170 S N 2.586 118.396 115.700 0.183 0.000 2.536 170 S HA 0.343 4.817 4.470 0.007 0.000 0.287 170 S C -2.346 172.266 174.600 0.020 0.000 1.101 170 S CA -1.337 56.860 58.200 -0.004 0.000 0.950 170 S CB 2.009 65.053 63.200 -0.260 0.000 1.056 170 S HN 0.469 nan 8.310 nan 0.000 0.481 171 P HA 0.132 nan 4.420 nan 0.000 0.249 171 P C 0.946 178.251 177.300 0.009 0.000 1.241 171 P CA 0.154 63.226 63.100 -0.047 0.000 0.781 171 P CB -0.162 31.509 31.700 -0.048 0.000 1.088 172 A N 1.521 124.374 122.820 0.056 0.000 1.986 172 A HA -0.195 4.129 4.320 0.007 0.000 0.220 172 A C 2.270 179.897 177.584 0.071 0.000 1.171 172 A CA 2.335 54.411 52.037 0.065 0.000 0.640 172 A CB -1.412 17.642 19.000 0.090 0.000 0.811 172 A HN 0.413 nan 8.150 nan 0.000 0.451 173 S N -0.608 115.153 115.700 0.102 0.000 2.603 173 S HA 0.093 4.567 4.470 0.007 0.000 0.220 173 S C 0.546 175.202 174.600 0.094 0.000 0.967 173 S CA 0.446 58.719 58.200 0.121 0.000 0.920 173 S CB -0.177 63.154 63.200 0.218 0.000 0.773 173 S HN 0.476 nan 8.310 nan 0.000 0.529 174 E N 3.237 123.466 120.200 0.050 0.000 2.220 174 E HA 0.242 4.596 4.350 0.007 0.000 0.272 174 E C -1.886 174.731 176.600 0.030 0.000 1.099 174 E CA -2.406 54.011 56.400 0.029 0.000 0.907 174 E CB 0.830 30.526 29.700 -0.007 0.000 1.022 174 E HN 0.114 nan 8.360 nan 0.000 0.428 175 P HA -0.146 nan 4.420 nan 0.000 0.220 175 P C 0.901 178.215 177.300 0.023 0.000 1.148 175 P CA 1.363 64.481 63.100 0.030 0.000 0.803 175 P CB 0.159 31.877 31.700 0.030 0.000 0.782 176 S N -1.510 114.201 115.700 0.018 0.000 2.489 176 S HA 0.021 4.495 4.470 0.007 0.000 0.228 176 S C 0.983 175.592 174.600 0.016 0.000 0.995 176 S CA 0.294 58.503 58.200 0.015 0.000 0.934 176 S CB -1.422 61.783 63.200 0.009 0.000 0.771 176 S HN 0.075 nan 8.310 nan 0.000 0.522 177 V N -1.709 118.214 119.914 0.015 0.000 3.336 177 V HA 0.589 4.713 4.120 0.007 0.000 0.314 177 V C 0.303 176.410 176.094 0.022 0.000 1.088 177 V CA -1.425 60.885 62.300 0.017 0.000 1.033 177 V CB 0.810 32.639 31.823 0.010 0.000 1.181 177 V HN 0.288 nan 8.190 nan 0.000 0.449 178 c N 1.776 120.391 118.600 0.026 0.000 2.223 178 c HA 0.651 5.225 4.570 0.007 0.000 0.324 178 c C 0.627 174.726 174.090 0.015 0.000 1.196 178 c CA 0.042 56.387 56.329 0.027 0.000 1.628 178 c CB -0.927 41.607 42.510 0.041 0.000 2.229 178 c HN 1.004 nan 8.230 nan 0.000 0.486 179 T N 5.261 119.815 114.554 -0.001 0.000 2.743 179 T HA 0.407 4.761 4.350 0.007 0.000 0.293 179 T C -0.218 174.439 174.700 -0.071 0.000 0.945 179 T CA -0.218 61.869 62.100 -0.022 0.000 1.030 179 T CB 0.936 69.794 68.868 -0.018 0.000 0.912 179 T HN 0.477 nan 8.240 nan 0.000 0.483 180 V N 3.498 123.367 119.914 -0.075 0.000 2.357 180 V HA 0.626 4.750 4.120 0.007 0.000 0.284 180 V C 0.882 176.861 176.094 -0.192 0.000 1.018 180 V CA -0.832 61.398 62.300 -0.117 0.000 0.841 180 V CB 1.392 33.203 31.823 -0.021 0.000 0.991 180 V HN 1.012 nan 8.190 nan 0.000 0.437 181 G N 3.152 111.664 108.800 -0.479 0.000 2.528 181 G HA2 0.681 4.645 3.960 0.007 0.000 0.289 181 G HA3 0.681 4.645 3.960 0.007 0.000 0.289 181 G C -0.334 174.484 174.900 -0.136 0.000 1.192 181 G CA -0.105 44.652 45.100 -0.571 0.000 0.921 181 G HN 1.064 nan 8.290 nan 0.000 0.512 182 A N -0.092 122.824 122.820 0.161 0.000 2.337 182 A HA 0.802 5.126 4.320 0.007 0.000 0.329 182 A C 0.254 178.029 177.584 0.317 0.000 1.146 182 A CA -0.132 52.056 52.037 0.252 0.000 0.800 182 A CB 1.394 20.537 19.000 0.238 0.000 1.220 182 A HN 1.609 nan 8.150 nan 0.000 0.472 183 S N 0.877 116.738 115.700 0.267 0.000 2.638 183 S HA 0.774 5.248 4.470 0.007 0.000 0.302 183 S C -0.740 174.009 174.600 0.248 0.000 1.096 183 S CA -0.467 57.841 58.200 0.180 0.000 0.953 183 S CB 1.580 64.873 63.200 0.155 0.000 1.107 183 S HN 0.844 nan 8.310 nan 0.000 0.503 184 D N -0.696 119.767 120.400 0.105 0.000 2.487 184 D HA 0.315 4.959 4.640 0.007 0.000 0.262 184 D C 1.144 177.149 176.300 -0.491 0.000 1.130 184 D CA -1.077 52.908 54.000 -0.025 0.000 1.038 184 D CB 0.525 41.297 40.800 -0.046 0.000 1.142 184 D HN 0.682 nan 8.370 nan 0.000 0.575 185 R N -1.093 118.658 120.500 -1.248 0.000 2.285 185 R HA -0.079 4.265 4.340 0.007 0.000 0.213 185 R C 0.262 175.955 176.300 -1.012 0.000 1.068 185 R CA 0.981 56.033 56.100 -1.747 0.000 1.004 185 R CB -0.617 28.431 30.300 -2.087 0.000 0.873 185 R HN 0.423 nan 8.270 nan 0.000 0.467 186 Y N 1.215 121.301 120.300 -0.356 0.000 2.625 186 Y HA 0.233 4.787 4.550 0.007 0.000 0.285 186 Y C -0.302 175.511 175.900 -0.144 0.000 1.168 186 Y CA -0.783 57.195 58.100 -0.204 0.000 1.250 186 Y CB 0.210 38.571 38.460 -0.166 0.000 1.130 186 Y HN 0.075 nan 8.280 nan 0.000 0.526 187 D N 0.494 120.855 120.400 -0.066 0.000 2.837 187 D HA -0.218 4.426 4.640 0.007 0.000 0.230 187 D C -0.140 176.127 176.300 -0.055 0.000 1.152 187 D CA 0.640 54.617 54.000 -0.038 0.000 0.736 187 D CB -0.829 39.953 40.800 -0.030 0.000 1.084 187 D HN 0.425 nan 8.370 nan 0.000 0.429 188 R N 0.137 120.609 120.500 -0.046 0.000 2.540 188 R HA 0.451 4.795 4.340 0.007 0.000 0.287 188 R C 0.762 176.999 176.300 -0.105 0.000 0.980 188 R CA -0.895 55.160 56.100 -0.074 0.000 0.966 188 R CB 1.533 31.808 30.300 -0.041 0.000 1.106 188 R HN 0.032 nan 8.270 nan 0.000 0.480 189 R N 1.302 121.705 120.500 -0.161 0.000 2.538 189 R HA -0.002 4.342 4.340 0.007 0.000 0.282 189 R C -0.563 175.663 176.300 -0.124 0.000 1.009 189 R CA 0.301 56.312 56.100 -0.149 0.000 1.063 189 R CB 0.494 30.709 30.300 -0.142 0.000 0.945 189 R HN 0.558 nan 8.270 nan 0.000 0.414 190 S N 2.137 117.733 115.700 -0.174 0.000 2.558 190 S HA -0.073 4.401 4.470 0.007 0.000 0.288 190 S C 1.480 175.792 174.600 -0.480 0.000 1.318 190 S CA 0.069 58.005 58.200 -0.439 0.000 1.056 190 S CB 1.281 63.923 63.200 -0.929 0.000 0.853 190 S HN 0.823 nan 8.310 nan 0.000 0.505 191 S N 2.610 118.107 115.700 -0.339 0.000 2.399 191 S HA -0.174 4.300 4.470 0.007 0.000 0.231 191 S C 1.457 176.026 174.600 -0.052 0.000 1.022 191 S CA 1.334 59.467 58.200 -0.111 0.000 0.983 191 S CB -0.702 62.510 63.200 0.020 0.000 0.803 191 S HN 0.826 nan 8.310 nan 0.000 0.480 192 F N 1.835 121.839 119.950 0.089 0.000 2.710 192 F HA 0.460 4.991 4.527 0.006 0.000 0.298 192 F C 1.044 176.899 175.800 0.092 0.000 1.137 192 F CA -0.403 57.644 58.000 0.078 0.000 1.444 192 F CB -0.998 38.036 39.000 0.056 0.000 1.111 192 F HN 0.125 nan 8.300 nan 0.000 0.580 193 S N 1.569 117.155 115.700 -0.191 0.000 2.533 193 S HA 0.089 4.563 4.470 0.007 0.000 0.282 193 S C 0.205 174.902 174.600 0.163 0.000 1.304 193 S CA -0.484 57.741 58.200 0.042 0.000 1.063 193 S CB -0.334 62.871 63.200 0.009 0.000 0.881 193 S HN 0.500 nan 8.310 nan 0.000 0.493 194 N N 2.081 120.834 118.700 0.089 0.000 2.371 194 N HA 0.360 5.104 4.740 0.007 0.000 0.243 194 N C -0.693 174.868 175.510 0.086 0.000 1.287 194 N CA 0.188 53.221 53.050 -0.028 0.000 0.911 194 N CB 0.345 38.744 38.487 -0.146 0.000 1.142 194 N HN 0.725 nan 8.380 nan 0.000 0.451 195 Y N -2.400 117.951 120.300 0.084 0.000 2.896 195 Y HA 0.812 5.366 4.550 0.006 0.000 0.317 195 Y C 0.080 176.034 175.900 0.091 0.000 1.444 195 Y CA -0.832 57.337 58.100 0.114 0.000 1.084 195 Y CB 0.698 39.252 38.460 0.157 0.000 1.382 195 Y HN 0.717 nan 8.280 nan 0.000 0.471 196 G N -0.213 108.793 108.800 0.344 0.000 2.371 196 G HA2 0.186 4.150 3.960 0.007 0.000 0.663 196 G HA3 0.186 4.150 3.960 0.007 0.000 0.663 196 G C 0.212 175.192 174.900 0.134 0.000 1.311 196 G CA -0.137 45.091 45.100 0.213 0.000 0.985 196 G HN 1.529 nan 8.290 nan 0.000 0.566 197 S N -1.383 114.374 115.700 0.095 0.000 2.453 197 S HA 0.031 4.505 4.470 0.007 0.000 0.231 197 S C 2.271 176.900 174.600 0.048 0.000 1.005 197 S CA 1.975 60.213 58.200 0.063 0.000 0.949 197 S CB 0.337 63.568 63.200 0.051 0.000 0.774 197 S HN 1.753 nan 8.310 nan 0.000 0.510 198 V N 0.801 120.742 119.914 0.044 0.000 2.970 198 V HA 0.226 4.350 4.120 0.007 0.000 0.260 198 V C 0.607 176.712 176.094 0.017 0.000 1.100 198 V CA 0.477 62.797 62.300 0.034 0.000 1.122 198 V CB -0.665 31.182 31.823 0.040 0.000 0.721 198 V HN 0.416 nan 8.190 nan 0.000 0.483 199 L N 1.004 122.232 121.223 0.008 0.000 2.490 199 L HA 0.126 4.470 4.340 0.007 0.000 0.274 199 L C 1.316 178.176 176.870 -0.017 0.000 1.201 199 L CA 0.950 55.764 54.840 -0.044 0.000 0.869 199 L CB 0.383 42.379 42.059 -0.104 0.000 1.123 199 L HN 0.225 nan 8.230 nan 0.000 0.484 200 D N 2.146 122.525 120.400 -0.035 0.000 2.379 200 D HA 0.239 4.883 4.640 0.007 0.000 0.218 200 D C -0.005 176.312 176.300 0.028 0.000 1.006 200 D CA 0.677 54.681 54.000 0.008 0.000 0.893 200 D CB 1.121 41.930 40.800 0.015 0.000 1.019 200 D HN 0.285 nan 8.370 nan 0.000 0.503 201 I N -0.713 119.846 120.570 -0.019 0.000 2.842 201 I HA 0.242 4.416 4.170 0.007 0.000 0.296 201 I C -1.958 174.124 176.117 -0.057 0.000 1.538 201 I CA -0.612 60.719 61.300 0.053 0.000 0.994 201 I CB 1.784 39.825 38.000 0.069 0.000 1.372 201 I HN -0.358 nan 8.210 nan 0.000 0.478 202 F N 3.674 123.651 119.950 0.045 0.000 2.458 202 F HA 0.863 5.393 4.527 0.006 0.000 0.330 202 F C 0.822 176.641 175.800 0.031 0.000 1.082 202 F CA -0.165 57.860 58.000 0.041 0.000 0.995 202 F CB 2.124 41.144 39.000 0.033 0.000 1.170 202 F HN 0.473 nan 8.300 nan 0.000 0.478 203 G N 1.446 110.351 108.800 0.175 0.000 2.574 203 G HA2 0.608 4.572 3.960 0.007 0.000 0.299 203 G HA3 0.608 4.572 3.960 0.007 0.000 0.299 203 G C -3.224 171.661 174.900 -0.025 0.000 1.298 203 G CA -2.120 43.004 45.100 0.041 0.000 0.952 203 G HN 0.231 nan 8.290 nan 0.000 0.477 204 P HA 0.180 nan 4.420 nan 0.000 0.262 204 P C 0.680 177.866 177.300 -0.191 0.000 1.199 204 P CA 0.561 63.419 63.100 -0.403 0.000 0.763 204 P CB 1.177 32.123 31.700 -1.256 0.000 0.790 205 G N 1.848 110.747 108.800 0.166 0.000 3.314 205 G HA2 0.047 4.011 3.960 0.007 0.000 0.230 205 G HA3 0.047 4.011 3.960 0.007 0.000 0.230 205 G C -0.115 175.043 174.900 0.430 0.000 1.058 205 G CA 0.117 45.389 45.100 0.286 0.000 0.926 205 G HN 0.407 nan 8.290 nan 0.000 0.564 206 T N 2.211 117.064 114.554 0.498 0.000 2.767 206 T HA 0.437 4.791 4.350 0.007 0.000 0.284 206 T C -0.787 174.213 174.700 0.499 0.000 0.973 206 T CA -0.160 62.221 62.100 0.469 0.000 0.996 206 T CB 1.428 70.500 68.868 0.340 0.000 0.927 206 T HN 0.175 nan 8.240 nan 0.000 0.456 207 D N 2.125 122.728 120.400 0.338 0.000 2.956 207 D HA -0.130 4.514 4.640 0.007 0.000 0.240 207 D C -0.540 175.979 176.300 0.366 0.000 1.141 207 D CA 0.502 54.679 54.000 0.295 0.000 0.820 207 D CB -0.752 40.193 40.800 0.241 0.000 0.988 207 D HN 0.326 nan 8.370 nan 0.000 0.417 208 I N 1.332 122.049 120.570 0.244 0.000 2.312 208 I HA 0.240 4.414 4.170 0.007 0.000 0.290 208 I C 0.693 176.910 176.117 0.166 0.000 1.008 208 I CA -0.894 60.507 61.300 0.168 0.000 1.226 208 I CB 1.158 39.277 38.000 0.198 0.000 1.371 208 I HN 0.093 nan 8.210 nan 0.000 0.468 209 L N 6.732 127.981 121.223 0.044 0.000 2.290 209 L HA 0.566 4.910 4.340 0.007 0.000 0.284 209 L C 0.111 176.756 176.870 -0.375 0.000 1.078 209 L CA 0.963 55.751 54.840 -0.085 0.000 0.815 209 L CB 1.090 43.119 42.059 -0.051 0.000 1.162 209 L HN 0.721 nan 8.230 nan 0.000 0.435 210 S N 1.641 116.949 115.700 -0.654 0.000 2.661 210 S HA 0.591 5.065 4.470 0.007 0.000 0.268 210 S C -0.837 173.282 174.600 -0.802 0.000 1.162 210 S CA -0.113 57.503 58.200 -0.972 0.000 0.817 210 S CB 0.875 63.363 63.200 -1.187 0.000 1.141 210 S HN 0.943 nan 8.310 nan 0.000 0.477 211 T N 0.758 114.941 114.554 -0.619 0.000 2.937 211 T HA 0.317 4.671 4.350 0.007 0.000 0.316 211 T C -0.333 174.402 174.700 0.058 0.000 1.079 211 T CA -0.150 61.728 62.100 -0.369 0.000 1.131 211 T CB 0.241 68.706 68.868 -0.671 0.000 1.000 211 T HN 0.534 nan 8.240 nan 0.000 0.549 212 W N 2.967 124.258 121.300 -0.015 0.000 3.032 212 W HA 0.513 5.176 4.660 0.006 0.000 0.341 212 W C -0.274 176.340 176.519 0.158 0.000 1.202 212 W CA -1.713 55.684 57.345 0.086 0.000 1.132 212 W CB 1.621 31.122 29.460 0.069 0.000 1.465 212 W HN 0.931 nan 8.180 nan 0.000 0.576 213 I N 0.738 121.136 120.570 -0.287 0.000 3.060 213 I HA 0.478 4.652 4.170 0.007 0.000 0.285 213 I C 1.100 177.274 176.117 0.095 0.000 1.190 213 I CA 1.042 62.279 61.300 -0.105 0.000 1.363 213 I CB 0.197 38.040 38.000 -0.261 0.000 1.396 213 I HN 0.762 nan 8.210 nan 0.000 0.607 214 G N 2.362 111.190 108.800 0.048 0.000 2.160 214 G HA2 -0.051 3.913 3.960 0.007 0.000 0.251 214 G HA3 -0.051 3.913 3.960 0.007 0.000 0.251 214 G C 0.953 175.843 174.900 -0.016 0.000 1.008 214 G CA 0.250 45.373 45.100 0.038 0.000 0.724 214 G HN 2.252 nan 8.290 nan 0.000 0.514 215 G N -1.448 107.286 108.800 -0.110 0.000 2.249 215 G HA2 0.099 4.063 3.960 0.007 0.000 0.273 215 G HA3 0.099 4.063 3.960 0.007 0.000 0.273 215 G C 0.796 175.573 174.900 -0.206 0.000 1.036 215 G CA 1.630 46.443 45.100 -0.478 0.000 0.824 215 G HN 2.400 nan 8.290 nan 0.000 0.504 216 S N -1.411 114.371 115.700 0.135 0.000 2.753 216 S HA 0.938 5.412 4.470 0.007 0.000 0.302 216 S C 0.018 174.785 174.600 0.279 0.000 1.104 216 S CA 0.445 58.762 58.200 0.194 0.000 0.968 216 S CB 2.377 65.686 63.200 0.182 0.000 1.278 216 S HN 1.671 nan 8.310 nan 0.000 0.549 217 T N -1.710 112.924 114.554 0.134 0.000 2.900 217 T HA 0.835 5.189 4.350 0.007 0.000 0.303 217 T C -0.908 173.758 174.700 -0.057 0.000 1.142 217 T CA -1.067 61.030 62.100 -0.006 0.000 1.007 217 T CB 1.724 70.488 68.868 -0.172 0.000 1.156 217 T HN 1.211 nan 8.240 nan 0.000 0.490 218 R N -0.532 119.913 120.500 -0.093 0.000 2.733 218 R HA 0.754 5.098 4.340 0.007 0.000 0.272 218 R C -1.523 174.749 176.300 -0.047 0.000 1.029 218 R CA -0.971 55.028 56.100 -0.168 0.000 0.888 218 R CB 1.283 31.320 30.300 -0.439 0.000 1.251 218 R HN 0.659 nan 8.270 nan 0.000 0.464 219 S N 1.468 117.124 115.700 -0.073 0.000 2.433 219 S HA 0.663 5.137 4.470 0.007 0.000 0.310 219 S C 0.025 174.582 174.600 -0.072 0.000 1.097 219 S CA -0.771 57.438 58.200 0.014 0.000 1.103 219 S CB 0.160 63.374 63.200 0.023 0.000 0.992 219 S HN 0.530 nan 8.310 nan 0.000 0.469 220 I N 1.084 121.602 120.570 -0.087 0.000 3.264 220 I HA 0.782 4.956 4.170 0.007 0.000 0.315 220 I C -0.648 175.432 176.117 -0.061 0.000 1.154 220 I CA -0.959 60.241 61.300 -0.167 0.000 0.962 220 I CB 2.078 39.880 38.000 -0.331 0.000 1.265 220 I HN 0.430 nan 8.210 nan 0.000 0.463 221 S N 0.322 115.978 115.700 -0.074 0.000 2.536 221 S HA 0.982 5.456 4.470 0.007 0.000 0.298 221 S C -0.273 174.205 174.600 -0.204 0.000 1.083 221 S CA -0.332 57.861 58.200 -0.012 0.000 0.995 221 S CB 1.722 64.953 63.200 0.052 0.000 1.058 221 S HN 1.318 nan 8.310 nan 0.000 0.488 222 G N 0.341 109.103 108.800 -0.063 0.000 2.358 222 G HA2 0.268 4.232 3.960 0.007 0.000 0.303 222 G HA3 0.268 4.232 3.960 0.007 0.000 0.303 222 G C 0.306 175.370 174.900 0.273 0.000 1.537 222 G CA -0.046 44.957 45.100 -0.161 0.000 0.928 222 G HN 0.728 nan 8.290 nan 0.000 0.656 223 T N -1.757 112.995 114.554 0.331 0.000 3.007 223 T HA -0.015 4.339 4.350 0.007 0.000 0.270 223 T C 2.286 177.078 174.700 0.154 0.000 1.107 223 T CA 2.212 64.460 62.100 0.246 0.000 1.118 223 T CB -0.090 68.886 68.868 0.180 0.000 0.889 223 T HN 0.493 nan 8.240 nan 0.000 0.506 224 S N 1.268 117.050 115.700 0.137 0.000 2.419 224 S HA 0.022 4.496 4.470 0.007 0.000 0.233 224 S C 1.722 176.373 174.600 0.084 0.000 1.016 224 S CA 1.258 59.534 58.200 0.127 0.000 0.974 224 S CB -0.372 62.963 63.200 0.225 0.000 0.786 224 S HN 0.396 nan 8.310 nan 0.000 0.492 225 M N 0.625 120.297 119.600 0.120 0.000 2.435 225 M HA 0.296 4.780 4.480 0.007 0.000 0.265 225 M C 2.107 178.557 176.300 0.249 0.000 1.104 225 M CA 0.566 55.965 55.300 0.164 0.000 1.140 225 M CB -0.679 32.036 32.600 0.191 0.000 1.372 225 M HN 0.271 nan 8.290 nan 0.000 0.456 226 A N -0.639 122.309 122.820 0.214 0.000 1.929 226 A HA -0.088 4.236 4.320 0.007 0.000 0.216 226 A C 2.254 179.942 177.584 0.173 0.000 1.176 226 A CA 1.970 54.121 52.037 0.191 0.000 0.628 226 A CB -1.107 17.974 19.000 0.133 0.000 0.816 226 A HN 0.422 nan 8.150 nan 0.000 0.444 227 T N 0.961 115.588 114.554 0.123 0.000 2.674 227 T HA -0.085 4.269 4.350 0.007 0.000 0.265 227 T C -0.302 174.442 174.700 0.073 0.000 1.039 227 T CA 1.755 63.907 62.100 0.085 0.000 1.150 227 T CB -1.150 67.762 68.868 0.073 0.000 0.864 227 T HN 0.467 nan 8.240 nan 0.000 0.427 228 P HA -0.091 nan 4.420 nan 0.000 0.222 228 P C 0.775 178.034 177.300 -0.069 0.000 1.147 228 P CA 1.343 64.428 63.100 -0.024 0.000 0.790 228 P CB -0.153 31.502 31.700 -0.075 0.000 0.780 229 H N -0.558 118.489 119.070 -0.039 0.000 2.321 229 H HA -0.074 4.486 4.556 0.006 0.000 0.300 229 H C 2.026 177.338 175.328 -0.027 0.000 1.087 229 H CA 1.498 57.504 56.048 -0.070 0.000 1.319 229 H CB -0.696 29.010 29.762 -0.093 0.000 1.379 229 H HN -0.129 nan 8.280 nan 0.000 0.501 230 V N 0.421 120.417 119.914 0.135 0.000 2.358 230 V HA -0.224 3.900 4.120 0.007 0.000 0.246 230 V C 2.540 178.686 176.094 0.087 0.000 1.047 230 V CA 1.526 63.889 62.300 0.104 0.000 1.035 230 V CB -0.914 30.963 31.823 0.090 0.000 0.658 230 V HN 0.570 nan 8.190 nan 0.000 0.452 231 A N 0.649 123.509 122.820 0.068 0.000 1.902 231 A HA -0.104 4.220 4.320 0.007 0.000 0.217 231 A C 2.411 180.029 177.584 0.057 0.000 1.181 231 A CA 2.004 54.078 52.037 0.062 0.000 0.623 231 A CB -1.220 17.811 19.000 0.052 0.000 0.818 231 A HN 0.525 nan 8.150 nan 0.000 0.443 232 G N -0.378 108.438 108.800 0.026 0.000 2.418 232 G HA2 -0.117 3.847 3.960 0.007 0.000 0.217 232 G HA3 -0.117 3.847 3.960 0.007 0.000 0.217 232 G C 1.489 176.434 174.900 0.076 0.000 1.158 232 G CA 1.150 46.260 45.100 0.017 0.000 0.771 232 G HN 0.477 nan 8.290 nan 0.000 0.545 233 L N 1.322 122.597 121.223 0.087 0.000 2.046 233 L HA 0.165 4.509 4.340 0.007 0.000 0.208 233 L C 3.079 180.083 176.870 0.223 0.000 1.077 233 L CA 2.053 56.986 54.840 0.155 0.000 0.747 233 L CB -0.678 41.461 42.059 0.134 0.000 0.896 233 L HN 0.234 nan 8.230 nan 0.000 0.432 234 A N -0.268 122.648 122.820 0.160 0.000 1.865 234 A HA -0.207 4.117 4.320 0.007 0.000 0.217 234 A C 2.490 180.147 177.584 0.121 0.000 1.191 234 A CA 2.283 54.402 52.037 0.138 0.000 0.623 234 A CB -1.394 17.669 19.000 0.105 0.000 0.826 234 A HN 0.589 nan 8.150 nan 0.000 0.444 235 A N -1.372 121.517 122.820 0.114 0.000 1.873 235 A HA -0.207 4.117 4.320 0.007 0.000 0.218 235 A C 2.163 179.815 177.584 0.114 0.000 1.193 235 A CA 1.983 54.076 52.037 0.094 0.000 0.629 235 A CB -1.070 17.976 19.000 0.077 0.000 0.826 235 A HN 0.864 nan 8.150 nan 0.000 0.447 236 Y N 0.533 120.854 120.300 0.035 0.000 2.081 236 Y HA -0.235 4.318 4.550 0.005 0.000 0.280 236 Y C 1.957 177.885 175.900 0.047 0.000 1.163 236 Y CA 2.238 60.367 58.100 0.048 0.000 1.135 236 Y CB -0.363 38.140 38.460 0.072 0.000 0.970 236 Y HN 0.222 nan 8.280 nan 0.000 0.498 237 L N -0.712 120.551 121.223 0.068 0.000 2.217 237 L HA -0.192 4.152 4.340 0.007 0.000 0.211 237 L C 2.443 179.238 176.870 -0.124 0.000 1.107 237 L CA 1.132 55.940 54.840 -0.054 0.000 0.783 237 L CB -0.405 41.714 42.059 0.100 0.000 0.919 237 L HN 0.354 nan 8.230 nan 0.000 0.442 238 M N -1.083 118.478 119.600 -0.066 0.000 2.193 238 M HA -0.130 4.354 4.480 0.007 0.000 0.265 238 M C 2.287 178.540 176.300 -0.079 0.000 1.071 238 M CA 1.573 56.832 55.300 -0.069 0.000 1.140 238 M CB -0.334 32.254 32.600 -0.020 0.000 1.369 238 M HN 0.109 nan 8.290 nan 0.000 0.423 239 T N 1.088 115.594 114.554 -0.079 0.000 2.759 239 T HA -0.114 4.240 4.350 0.007 0.000 0.269 239 T C 1.601 176.226 174.700 -0.124 0.000 1.042 239 T CA 1.102 63.150 62.100 -0.086 0.000 1.140 239 T CB -0.269 68.554 68.868 -0.074 0.000 0.864 239 T HN 0.327 nan 8.240 nan 0.000 0.455 240 L N 0.314 121.420 121.223 -0.195 0.000 2.610 240 L HA 0.183 4.527 4.340 0.007 0.000 0.232 240 L C 1.899 178.688 176.870 -0.135 0.000 1.149 240 L CA 0.368 55.096 54.840 -0.187 0.000 0.872 240 L CB -0.531 41.363 42.059 -0.275 0.000 0.992 240 L HN 0.506 nan 8.230 nan 0.000 0.447 241 G N 0.217 108.941 108.800 -0.128 0.000 2.153 241 G HA2 -0.325 3.639 3.960 0.007 0.000 0.252 241 G HA3 -0.325 3.639 3.960 0.007 0.000 0.252 241 G C 1.007 175.818 174.900 -0.149 0.000 0.994 241 G CA 0.545 45.577 45.100 -0.113 0.000 0.698 241 G HN 0.385 nan 8.290 nan 0.000 0.521 242 K N -0.928 119.343 120.400 -0.215 0.000 2.305 242 K HA 0.156 4.480 4.320 0.007 0.000 0.199 242 K C 1.169 177.436 176.600 -0.555 0.000 1.047 242 K CA 1.270 57.353 56.287 -0.339 0.000 0.976 242 K CB 0.258 32.554 32.500 -0.340 0.000 0.765 242 K HN 0.393 nan 8.250 nan 0.000 0.474 243 T N -0.465 113.834 114.554 -0.425 0.000 2.762 243 T HA 0.214 4.568 4.350 0.007 0.000 0.301 243 T C -1.151 173.455 174.700 -0.158 0.000 1.299 243 T CA -0.728 61.163 62.100 -0.347 0.000 1.005 243 T CB 1.801 70.392 68.868 -0.462 0.000 1.377 243 T HN 0.197 nan 8.240 nan 0.000 0.504 244 T N -0.641 113.860 114.554 -0.088 0.000 2.905 244 T HA 0.753 5.107 4.350 0.007 0.000 0.283 244 T C 1.596 176.288 174.700 -0.012 0.000 1.031 244 T CA -0.006 62.069 62.100 -0.042 0.000 1.002 244 T CB 0.968 69.820 68.868 -0.027 0.000 1.200 244 T HN 0.766 nan 8.240 nan 0.000 0.560 245 A N 0.348 123.169 122.820 0.001 0.000 1.933 245 A HA 0.258 4.582 4.320 0.007 0.000 0.218 245 A C 2.539 180.135 177.584 0.020 0.000 1.175 245 A CA 1.794 53.841 52.037 0.017 0.000 0.628 245 A CB -1.533 17.478 19.000 0.017 0.000 0.814 245 A HN 1.277 nan 8.150 nan 0.000 0.444 246 A N -0.199 122.629 122.820 0.014 0.000 2.015 246 A HA 0.019 4.343 4.320 0.007 0.000 0.219 246 A C 2.156 179.758 177.584 0.030 0.000 1.163 246 A CA 2.086 54.133 52.037 0.018 0.000 0.646 246 A CB -0.447 18.560 19.000 0.011 0.000 0.806 246 A HN 1.096 nan 8.150 nan 0.000 0.448 247 S N -2.419 113.302 115.700 0.035 0.000 2.666 247 S HA 0.539 5.013 4.470 0.007 0.000 0.239 247 S C 1.586 176.244 174.600 0.097 0.000 1.031 247 S CA 0.684 58.920 58.200 0.060 0.000 1.015 247 S CB 0.085 63.316 63.200 0.053 0.000 0.981 247 S HN 0.681 nan 8.310 nan 0.000 0.547 248 A N 1.237 124.105 122.820 0.080 0.000 1.902 248 A HA -0.085 4.239 4.320 0.007 0.000 0.217 248 A C 2.411 180.094 177.584 0.165 0.000 1.181 248 A CA 1.509 53.618 52.037 0.120 0.000 0.623 248 A CB -1.535 17.516 19.000 0.084 0.000 0.818 248 A HN 0.726 nan 8.150 nan 0.000 0.443 249 c N -0.645 118.024 118.600 0.115 0.000 2.413 249 c HA -0.111 4.463 4.570 0.007 0.000 0.276 249 c C 2.823 176.978 174.090 0.108 0.000 1.236 249 c CA 1.561 57.951 56.329 0.102 0.000 1.735 249 c CB -1.256 41.297 42.510 0.071 0.000 2.031 249 c HN 0.680 nan 8.230 nan 0.000 0.474 250 R N -1.444 119.121 120.500 0.108 0.000 2.081 250 R HA -0.176 4.168 4.340 0.007 0.000 0.235 250 R C 2.297 178.671 176.300 0.123 0.000 1.131 250 R CA 2.195 58.355 56.100 0.100 0.000 0.960 250 R CB -0.803 29.552 30.300 0.093 0.000 0.856 250 R HN 0.759 nan 8.270 nan 0.000 0.436 251 Y N 0.963 121.292 120.300 0.048 0.000 2.224 251 Y HA -0.149 4.405 4.550 0.006 0.000 0.289 251 Y C 1.899 177.840 175.900 0.069 0.000 1.146 251 Y CA 1.667 59.799 58.100 0.053 0.000 1.182 251 Y CB -0.086 38.403 38.460 0.048 0.000 0.983 251 Y HN 0.031 nan 8.280 nan 0.000 0.524 252 I N -0.158 120.502 120.570 0.151 0.000 2.252 252 I HA -0.305 3.869 4.170 0.007 0.000 0.245 252 I C 2.628 178.766 176.117 0.036 0.000 1.102 252 I CA 1.164 62.522 61.300 0.095 0.000 1.385 252 I CB -0.683 37.408 38.000 0.152 0.000 1.064 252 I HN 0.318 nan 8.210 nan 0.000 0.414 253 A N 0.377 123.222 122.820 0.042 0.000 1.930 253 A HA -0.213 4.111 4.320 0.007 0.000 0.217 253 A C 1.948 179.532 177.584 0.001 0.000 1.175 253 A CA 1.840 53.899 52.037 0.037 0.000 0.627 253 A CB -0.492 18.536 19.000 0.046 0.000 0.815 253 A HN 0.320 nan 8.150 nan 0.000 0.443 254 D N -0.396 119.976 120.400 -0.047 0.000 2.144 254 D HA -0.089 4.555 4.640 0.007 0.000 0.200 254 D C 1.842 178.081 176.300 -0.102 0.000 0.978 254 D CA 1.954 55.909 54.000 -0.075 0.000 0.833 254 D CB -0.322 40.419 40.800 -0.099 0.000 0.961 254 D HN 0.610 nan 8.370 nan 0.000 0.470 255 T N -2.228 112.222 114.554 -0.173 0.000 3.145 255 T HA 0.550 4.904 4.350 0.007 0.000 0.255 255 T C 0.683 175.427 174.700 0.072 0.000 1.039 255 T CA -0.360 61.668 62.100 -0.120 0.000 0.928 255 T CB 0.300 68.971 68.868 -0.328 0.000 1.029 255 T HN 0.053 nan 8.240 nan 0.000 0.554 256 A N 1.699 124.563 122.820 0.072 0.000 2.346 256 A HA 0.435 4.759 4.320 0.007 0.000 0.252 256 A C 0.201 177.851 177.584 0.110 0.000 1.089 256 A CA -0.656 51.464 52.037 0.139 0.000 0.797 256 A CB -0.237 18.823 19.000 0.100 0.000 1.047 256 A HN 0.601 nan 8.150 nan 0.000 0.494 257 N N 0.862 119.599 118.700 0.061 0.000 2.452 257 N HA 0.184 4.928 4.740 0.007 0.000 0.266 257 N C -0.626 174.875 175.510 -0.015 0.000 1.209 257 N CA 0.337 53.353 53.050 -0.056 0.000 0.929 257 N CB 0.453 38.854 38.487 -0.142 0.000 1.063 257 N HN 0.472 nan 8.380 nan 0.000 0.472 258 K N 1.406 121.792 120.400 -0.022 0.000 2.206 258 K HA 0.346 4.670 4.320 0.007 0.000 0.264 258 K C 0.788 177.370 176.600 -0.029 0.000 0.967 258 K CA -0.712 55.566 56.287 -0.014 0.000 0.844 258 K CB 1.800 34.298 32.500 -0.005 0.000 1.099 258 K HN 0.716 nan 8.250 nan 0.000 0.441 259 G N 2.551 111.330 108.800 -0.035 0.000 2.184 259 G HA2 -0.245 3.719 3.960 0.007 0.000 0.264 259 G HA3 -0.245 3.719 3.960 0.007 0.000 0.264 259 G C 0.293 175.160 174.900 -0.054 0.000 0.975 259 G CA 0.324 45.398 45.100 -0.043 0.000 0.642 259 G HN 0.721 nan 8.290 nan 0.000 0.536 260 D N -0.024 120.340 120.400 -0.060 0.000 2.323 260 D HA 0.133 4.777 4.640 0.007 0.000 0.209 260 D C 1.595 177.850 176.300 -0.076 0.000 0.973 260 D CA 0.330 54.293 54.000 -0.061 0.000 0.874 260 D CB 0.247 41.012 40.800 -0.058 0.000 0.930 260 D HN 0.490 nan 8.370 nan 0.000 0.521 261 L N 1.026 122.181 121.223 -0.113 0.000 2.350 261 L HA 0.201 4.545 4.340 0.007 0.000 0.275 261 L C 0.907 177.689 176.870 -0.148 0.000 1.099 261 L CA -0.441 54.302 54.840 -0.162 0.000 0.808 261 L CB 1.337 43.217 42.059 -0.299 0.000 1.149 261 L HN -0.116 nan 8.230 nan 0.000 0.442 262 S N 0.960 116.581 115.700 -0.133 0.000 2.681 262 S HA 0.372 4.846 4.470 0.007 0.000 0.299 262 S C 0.315 174.836 174.600 -0.133 0.000 1.113 262 S CA -0.641 57.493 58.200 -0.111 0.000 1.013 262 S CB 1.491 64.645 63.200 -0.077 0.000 1.076 262 S HN 0.725 nan 8.310 nan 0.000 0.534 263 N N -0.316 118.319 118.700 -0.109 0.000 2.735 263 N HA -0.120 4.624 4.740 0.007 0.000 0.248 263 N C -1.001 174.422 175.510 -0.145 0.000 1.083 263 N CA 0.461 53.443 53.050 -0.113 0.000 0.703 263 N CB -1.482 36.946 38.487 -0.099 0.000 1.005 263 N HN 0.641 nan 8.380 nan 0.000 0.550 264 I N 1.167 121.647 120.570 -0.149 0.000 2.312 264 I HA 0.317 4.491 4.170 0.007 0.000 0.291 264 I C -1.506 174.552 176.117 -0.100 0.000 1.031 264 I CA -1.872 59.341 61.300 -0.145 0.000 1.293 264 I CB 0.375 38.273 38.000 -0.171 0.000 1.403 264 I HN 0.013 nan 8.210 nan 0.000 0.484 265 P HA 0.093 nan 4.420 nan 0.000 0.269 265 P C -0.214 177.093 177.300 0.011 0.000 1.209 265 P CA -0.286 62.742 63.100 -0.120 0.000 0.776 265 P CB 0.399 31.886 31.700 -0.354 0.000 0.876 266 F N 1.855 121.778 119.950 -0.044 0.000 2.629 266 F HA 0.243 4.774 4.527 0.007 0.000 0.377 266 F C 1.641 177.460 175.800 0.032 0.000 1.101 266 F CA 2.122 60.119 58.000 -0.005 0.000 1.301 266 F CB -0.002 38.995 39.000 -0.005 0.000 1.062 266 F HN 0.667 nan 8.300 nan 0.000 0.583 267 G N 2.676 111.168 108.800 -0.514 0.000 2.175 267 G HA2 -0.234 3.730 3.960 0.007 0.000 0.244 267 G HA3 -0.234 3.730 3.960 0.007 0.000 0.244 267 G C 0.174 175.032 174.900 -0.070 0.000 0.982 267 G CA 0.114 45.082 45.100 -0.221 0.000 0.641 267 G HN 0.840 nan 8.290 nan 0.000 0.527 268 T N 1.262 115.795 114.554 -0.036 0.000 2.859 268 T HA 0.590 4.944 4.350 0.007 0.000 0.281 268 T C 0.670 175.403 174.700 0.054 0.000 1.005 268 T CA 0.104 62.256 62.100 0.087 0.000 1.025 268 T CB 2.242 71.236 68.868 0.210 0.000 0.977 268 T HN 1.362 nan 8.240 nan 0.000 0.458 269 V N 1.944 121.930 119.914 0.120 0.000 2.655 269 V HA 0.267 4.391 4.120 0.007 0.000 0.300 269 V C 0.344 176.520 176.094 0.136 0.000 1.044 269 V CA -0.489 61.873 62.300 0.104 0.000 1.095 269 V CB 0.073 31.966 31.823 0.116 0.000 0.952 269 V HN 0.944 nan 8.190 nan 0.000 0.485 270 N N 4.286 123.004 118.700 0.030 0.000 2.949 270 N HA 0.579 5.323 4.740 0.007 0.000 0.243 270 N C -1.117 174.403 175.510 0.016 0.000 1.113 270 N CA -0.456 52.574 53.050 -0.033 0.000 0.980 270 N CB 0.134 38.578 38.487 -0.072 0.000 1.256 270 N HN 0.785 nan 8.380 nan 0.000 0.508 271 L N 2.714 124.000 121.223 0.105 0.000 2.470 271 L HA 0.484 4.828 4.340 0.007 0.000 0.268 271 L C -1.330 175.647 176.870 0.178 0.000 0.964 271 L CA -0.924 53.989 54.840 0.122 0.000 0.839 271 L CB 1.978 44.114 42.059 0.129 0.000 1.276 271 L HN 0.274 nan 8.230 nan 0.000 0.403 272 L N 3.171 124.465 121.223 0.118 0.000 2.333 272 L HA 0.763 5.107 4.340 0.007 0.000 0.280 272 L C 0.322 177.282 176.870 0.150 0.000 1.004 272 L CA -0.192 54.730 54.840 0.137 0.000 0.820 272 L CB 1.693 43.799 42.059 0.077 0.000 1.247 272 L HN 0.697 nan 8.230 nan 0.000 0.416 273 A N 4.373 127.287 122.820 0.156 0.000 2.584 273 A HA 0.244 4.568 4.320 0.007 0.000 0.239 273 A C -1.154 176.573 177.584 0.238 0.000 1.043 273 A CA 0.651 52.787 52.037 0.165 0.000 0.756 273 A CB -0.525 18.551 19.000 0.126 0.000 0.963 273 A HN 0.754 nan 8.150 nan 0.000 0.511 274 Y N 2.875 123.226 120.300 0.086 0.000 2.441 274 Y HA 0.377 4.930 4.550 0.005 0.000 0.334 274 Y C 0.413 176.398 175.900 0.142 0.000 1.061 274 Y CA -1.413 56.748 58.100 0.101 0.000 1.032 274 Y CB 1.301 39.810 38.460 0.083 0.000 1.266 274 Y HN 0.709 nan 8.280 nan 0.000 0.441 275 N N 2.667 121.226 118.700 -0.235 0.000 2.424 275 N HA -0.037 4.707 4.740 0.007 0.000 0.178 275 N C 0.012 175.360 175.510 -0.271 0.000 1.060 275 N CA 1.169 54.149 53.050 -0.117 0.000 0.901 275 N CB -0.222 38.271 38.487 0.010 0.000 0.979 275 N HN 0.773 nan 8.380 nan 0.000 0.451 276 N N -1.746 116.337 118.700 -1.028 0.000 2.780 276 N HA -0.255 4.489 4.740 0.007 0.000 0.248 276 N C -1.378 174.047 175.510 -0.142 0.000 1.102 276 N CA 0.332 52.969 53.050 -0.687 0.000 0.697 276 N CB -2.113 36.209 38.487 -0.276 0.000 1.028 276 N HN 0.593 nan 8.380 nan 0.000 0.554 277 Y N 1.609 121.817 120.300 -0.153 0.000 2.319 277 Y HA 0.303 4.854 4.550 0.003 0.000 0.328 277 Y C 0.223 176.118 175.900 -0.009 0.000 1.133 277 Y CA 0.042 58.144 58.100 0.003 0.000 1.265 277 Y CB 0.616 39.122 38.460 0.077 0.000 1.218 277 Y HN 0.255 nan 8.280 nan 0.000 0.508 278 Q N 5.494 124.852 119.800 -0.737 0.000 2.275 278 Q HA 0.724 5.068 4.340 0.007 0.000 0.266 278 Q C -1.251 174.247 176.000 -0.837 0.000 1.002 278 Q CA -1.067 54.384 55.803 -0.586 0.000 0.761 278 Q CB 1.696 30.274 28.738 -0.267 0.000 1.255 278 Q HN 0.815 nan 8.270 nan 0.000 0.446 279 A N 0.000 122.433 122.820 -0.645 0.000 2.254 279 A HA 0.000 4.324 4.320 0.007 0.000 0.244 279 A CA 0.000 51.818 52.037 -0.364 0.000 0.836 279 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486