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 3hid_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGKNVVVLGT QWGDEGKGKV VDLLTERAKY VVRYQGGHNA GHTLVINGEK DATA SEQUENCE TVLHLIPSGI LRENVISIIG NGVVLAPDAL MKEMTELEAR GVPVRERLLL DATA SEQUENCE SEACPLILPY HVALDNAREK ARXXXXXXXX GRGIGPAYED KVARRGLRVS DATA SEQUENCE DLFNKETFAI KLKEIVEYHN FQLVHYYKEA AVDYQKVLDD VLAIADILTA DATA SEQUENCE MVVDVSELLD NARKQGELIM FEGAQGTLLD IDHGTYPYVT SSNTTAGGVA DATA SEQUENCE TGSGLGPRYV DYVLGIVKAY STRVGAGPFP TELNDETGEF LRKQGNEYGA DATA SEQUENCE TTGRSRRTGW LDIVAVRRAV QINSLSGFCM TKLDVLDGLK EVKLCVGYRM DATA SEQUENCE PDGREVDTTP LAAEGWEGIE PIYETMPGWS ETTFGVKEHS KLPQAALNYI DATA SEQUENCE QRVEELTGVP IDIISTGPDR DETMILRDPF DA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 G N 2.873 111.707 108.800 0.056 0.000 2.531 2 G HA2 0.698 4.656 3.960 -0.002 0.000 0.253 2 G HA3 0.698 4.656 3.960 -0.002 0.000 0.253 2 G C -1.143 173.819 174.900 0.104 0.000 1.439 2 G CA -0.710 44.444 45.100 0.090 0.000 1.056 2 G HN 0.689 nan 8.290 nan 0.000 0.555 3 K N 0.722 121.202 120.400 0.132 0.000 2.345 3 K HA 0.244 4.563 4.320 -0.002 0.000 0.255 3 K C -0.823 175.852 176.600 0.125 0.000 0.934 3 K CA -0.770 55.581 56.287 0.107 0.000 0.801 3 K CB 1.611 34.158 32.500 0.079 0.000 1.137 3 K HN 0.317 nan 8.250 nan 0.000 0.424 4 N N 1.157 119.951 118.700 0.157 0.000 2.345 4 N HA 0.007 4.745 4.740 -0.002 0.000 0.243 4 N C -0.584 174.966 175.510 0.067 0.000 1.246 4 N CA 0.275 53.440 53.050 0.192 0.000 0.863 4 N CB 0.588 39.262 38.487 0.311 0.000 1.096 4 N HN 0.162 nan 8.380 nan 0.000 0.446 5 V N 1.906 121.810 119.914 -0.017 0.000 2.588 5 V HA 0.310 4.429 4.120 -0.002 0.000 0.304 5 V C -0.057 176.121 176.094 0.141 0.000 1.042 5 V CA -0.847 61.378 62.300 -0.125 0.000 0.877 5 V CB 2.125 33.517 31.823 -0.719 0.000 0.996 5 V HN 0.286 nan 8.190 nan 0.000 0.425 6 V N 5.447 125.468 119.914 0.178 0.000 2.398 6 V HA 0.483 4.601 4.120 -0.002 0.000 0.286 6 V C -0.192 176.016 176.094 0.190 0.000 1.026 6 V CA -0.542 61.896 62.300 0.230 0.000 0.868 6 V CB 1.842 33.721 31.823 0.092 0.000 0.982 6 V HN 0.608 nan 8.190 nan 0.000 0.443 7 V N 6.898 126.948 119.914 0.226 0.000 2.384 7 V HA 0.670 4.788 4.120 -0.002 0.000 0.287 7 V C -0.416 175.787 176.094 0.181 0.000 1.020 7 V CA -0.452 61.947 62.300 0.166 0.000 0.850 7 V CB 1.290 33.191 31.823 0.129 0.000 0.987 7 V HN 0.777 nan 8.190 nan 0.000 0.436 8 L N 3.109 124.415 121.223 0.138 0.000 2.469 8 L HA 1.005 5.344 4.340 -0.002 0.000 0.256 8 L C 0.052 176.973 176.870 0.086 0.000 1.006 8 L CA -0.731 54.186 54.840 0.128 0.000 0.832 8 L CB 1.364 43.519 42.059 0.159 0.000 1.421 8 L HN 0.544 nan 8.230 nan 0.000 0.410 9 G N -0.667 108.175 108.800 0.071 0.000 2.370 9 G HA2 0.442 4.400 3.960 -0.002 0.000 0.272 9 G HA3 0.442 4.400 3.960 -0.002 0.000 0.272 9 G C 0.642 175.556 174.900 0.023 0.000 1.208 9 G CA 0.263 45.390 45.100 0.045 0.000 0.856 9 G HN 1.086 nan 8.290 nan 0.000 0.500 10 T N -0.533 114.031 114.554 0.017 0.000 3.100 10 T HA 0.155 4.504 4.350 -0.002 0.000 0.253 10 T C 1.078 175.697 174.700 -0.135 0.000 1.118 10 T CA 0.616 62.712 62.100 -0.007 0.000 1.058 10 T CB 0.122 69.048 68.868 0.097 0.000 0.953 10 T HN 0.523 nan 8.240 nan 0.000 0.515 11 Q N -0.658 119.033 119.800 -0.182 0.000 3.081 11 Q HA 0.398 4.737 4.340 -0.002 0.000 0.204 11 Q C -0.155 175.575 176.000 -0.450 0.000 1.168 11 Q CA -0.830 54.728 55.803 -0.410 0.000 0.349 11 Q CB 0.777 29.386 28.738 -0.214 0.000 5.722 11 Q HN 0.416 nan 8.270 nan 0.000 0.302 12 W N 1.318 122.574 121.300 -0.073 0.000 2.159 12 W HA 0.502 5.160 4.660 -0.002 0.000 0.375 12 W C 0.039 176.513 176.519 -0.075 0.000 0.794 12 W CA 0.310 57.595 57.345 -0.100 0.000 2.716 12 W CB 0.420 29.756 29.460 -0.206 0.000 1.583 12 W HN 0.798 nan 8.180 nan 0.000 0.702 13 G N 1.444 110.309 108.800 0.107 0.000 2.712 13 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.683 13 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.683 13 G C 0.031 174.973 174.900 0.070 0.000 1.320 13 G CA -0.362 44.790 45.100 0.087 0.000 0.847 13 G HN 0.217 nan 8.290 nan 0.000 0.553 14 D N -0.930 119.514 120.400 0.074 0.000 2.837 14 D HA -0.153 4.485 4.640 -0.002 0.000 0.230 14 D C 1.170 177.481 176.300 0.019 0.000 1.152 14 D CA 1.656 55.691 54.000 0.058 0.000 0.736 14 D CB -0.777 40.055 40.800 0.053 0.000 1.084 14 D HN 0.739 nan 8.370 nan 0.000 0.429 15 E N -0.029 120.178 120.200 0.012 0.000 2.427 15 E HA 0.259 4.608 4.350 -0.002 0.000 0.196 15 E C 1.617 178.204 176.600 -0.020 0.000 1.028 15 E CA 0.854 57.241 56.400 -0.021 0.000 0.864 15 E CB 0.117 29.810 29.700 -0.011 0.000 0.813 15 E HN 0.492 nan 8.360 nan 0.000 0.514 16 G N 1.446 110.237 108.800 -0.015 0.000 2.270 16 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.224 16 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.224 16 G C 0.702 175.561 174.900 -0.069 0.000 1.079 16 G CA 0.379 45.466 45.100 -0.022 0.000 0.807 16 G HN 0.267 nan 8.290 nan 0.000 0.492 17 K N -0.162 120.141 120.400 -0.163 0.000 2.103 17 K HA 0.091 4.410 4.320 -0.002 0.000 0.204 17 K C 2.691 179.110 176.600 -0.300 0.000 1.052 17 K CA 1.662 57.805 56.287 -0.240 0.000 0.945 17 K CB -0.552 31.729 32.500 -0.366 0.000 0.722 17 K HN 0.490 nan 8.250 nan 0.000 0.443 18 G N 1.979 110.534 108.800 -0.409 0.000 2.476 18 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.218 18 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.218 18 G C 1.428 176.287 174.900 -0.069 0.000 1.164 18 G CA 1.278 46.249 45.100 -0.215 0.000 0.768 18 G HN 0.409 nan 8.290 nan 0.000 0.560 19 K N 0.123 120.496 120.400 -0.046 0.000 2.063 19 K HA -0.070 4.248 4.320 -0.002 0.000 0.208 19 K C 2.424 179.024 176.600 -0.001 0.000 1.048 19 K CA 1.626 57.908 56.287 -0.008 0.000 0.928 19 K CB -0.246 32.257 32.500 0.005 0.000 0.713 19 K HN 0.225 nan 8.250 nan 0.000 0.442 20 V N 0.777 120.685 119.914 -0.010 0.000 2.379 20 V HA -0.175 3.944 4.120 -0.002 0.000 0.245 20 V C 2.374 178.486 176.094 0.030 0.000 1.044 20 V CA 1.297 63.606 62.300 0.014 0.000 1.036 20 V CB -0.023 31.811 31.823 0.018 0.000 0.664 20 V HN 0.168 nan 8.190 nan 0.000 0.453 21 V N 0.969 120.894 119.914 0.018 0.000 2.295 21 V HA -0.309 3.809 4.120 -0.002 0.000 0.246 21 V C 2.326 178.451 176.094 0.053 0.000 1.049 21 V CA 2.515 64.846 62.300 0.052 0.000 1.024 21 V CB -0.726 31.129 31.823 0.053 0.000 0.648 21 V HN 0.708 nan 8.190 nan 0.000 0.447 22 D N 0.077 120.496 120.400 0.032 0.000 2.117 22 D HA -0.217 4.421 4.640 -0.002 0.000 0.197 22 D C 2.086 178.400 176.300 0.022 0.000 0.987 22 D CA 1.576 55.591 54.000 0.026 0.000 0.829 22 D CB -0.148 40.663 40.800 0.019 0.000 0.961 22 D HN 0.410 nan 8.370 nan 0.000 0.460 23 L N -0.391 120.847 121.223 0.026 0.000 2.141 23 L HA 0.007 4.345 4.340 -0.002 0.000 0.209 23 L C 1.790 178.680 176.870 0.034 0.000 1.094 23 L CA 1.185 56.039 54.840 0.023 0.000 0.763 23 L CB -0.088 41.985 42.059 0.024 0.000 0.908 23 L HN 0.151 nan 8.230 nan 0.000 0.437 24 L N -0.548 120.717 121.223 0.069 0.000 2.567 24 L HA 0.011 4.350 4.340 -0.002 0.000 0.225 24 L C 2.360 179.286 176.870 0.093 0.000 1.119 24 L CA 0.797 55.719 54.840 0.136 0.000 0.871 24 L CB -0.480 41.720 42.059 0.236 0.000 1.036 24 L HN 0.457 nan 8.230 nan 0.000 0.459 25 T N -3.703 110.873 114.554 0.035 0.000 2.942 25 T HA -0.184 4.164 4.350 -0.002 0.000 0.265 25 T C 1.562 176.199 174.700 -0.106 0.000 1.062 25 T CA 0.836 62.921 62.100 -0.024 0.000 1.139 25 T CB -0.091 68.769 68.868 -0.015 0.000 0.883 25 T HN 0.281 nan 8.240 nan 0.000 0.468 26 E N 0.821 120.973 120.200 -0.079 0.000 2.197 26 E HA -0.281 4.067 4.350 -0.002 0.000 0.205 26 E C 2.410 178.920 176.600 -0.151 0.000 1.029 26 E CA 1.281 57.625 56.400 -0.093 0.000 0.828 26 E CB 0.014 29.675 29.700 -0.065 0.000 0.737 26 E HN 0.414 nan 8.360 nan 0.000 0.464 27 R N -0.195 120.166 120.500 -0.231 0.000 2.100 27 R HA 0.146 4.485 4.340 -0.002 0.000 0.220 27 R C 0.892 176.941 176.300 -0.419 0.000 1.091 27 R CA 0.666 56.556 56.100 -0.350 0.000 0.986 27 R CB -0.177 29.806 30.300 -0.529 0.000 0.888 27 R HN 0.074 nan 8.270 nan 0.000 0.444 28 A N 1.315 123.867 122.820 -0.446 0.000 2.366 28 A HA 0.128 4.446 4.320 -0.002 0.000 0.249 28 A C 1.068 178.495 177.584 -0.263 0.000 1.084 28 A CA -0.047 51.766 52.037 -0.374 0.000 0.794 28 A CB 0.641 19.519 19.000 -0.204 0.000 1.034 28 A HN 0.022 nan 8.150 nan 0.000 0.491 29 K N -0.552 119.691 120.400 -0.262 0.000 2.244 29 K HA 0.159 4.477 4.320 -0.002 0.000 0.200 29 K C -0.797 175.412 176.600 -0.652 0.000 1.052 29 K CA 1.082 57.103 56.287 -0.444 0.000 0.980 29 K CB -0.059 32.141 32.500 -0.500 0.000 0.838 29 K HN 0.661 nan 8.250 nan 0.000 0.481 30 Y N -0.458 119.795 120.300 -0.077 0.000 2.446 30 Y HA 0.515 5.064 4.550 -0.002 0.000 0.345 30 Y C -0.804 175.036 175.900 -0.100 0.000 0.984 30 Y CA -1.316 56.735 58.100 -0.081 0.000 1.058 30 Y CB 2.118 40.521 38.460 -0.094 0.000 1.220 30 Y HN -0.408 nan 8.280 nan 0.000 0.455 31 V N 3.869 123.826 119.914 0.072 0.000 2.487 31 V HA 0.570 4.688 4.120 -0.002 0.000 0.298 31 V C -0.899 175.220 176.094 0.042 0.000 1.028 31 V CA -0.867 61.451 62.300 0.030 0.000 0.860 31 V CB 1.704 33.557 31.823 0.049 0.000 0.991 31 V HN 0.541 nan 8.190 nan 0.000 0.427 32 V N 5.197 125.113 119.914 0.004 0.000 2.443 32 V HA 0.512 4.630 4.120 -0.002 0.000 0.293 32 V C 0.086 176.345 176.094 0.275 0.000 1.021 32 V CA -0.874 61.487 62.300 0.103 0.000 0.848 32 V CB 1.792 33.627 31.823 0.020 0.000 0.998 32 V HN 0.735 nan 8.190 nan 0.000 0.424 33 R N 3.152 123.786 120.500 0.224 0.000 2.438 33 R HA 0.271 4.609 4.340 -0.002 0.000 0.287 33 R C 0.045 176.513 176.300 0.279 0.000 1.077 33 R CA -0.049 56.171 56.100 0.201 0.000 1.034 33 R CB 0.970 31.333 30.300 0.104 0.000 0.993 33 R HN 0.938 nan 8.270 nan 0.000 0.459 34 Y N -0.668 119.750 120.300 0.197 0.000 2.563 34 Y HA 0.280 4.829 4.550 -0.002 0.000 0.250 34 Y C 0.072 176.055 175.900 0.139 0.000 1.126 34 Y CA -0.511 57.693 58.100 0.172 0.000 1.231 34 Y CB 0.624 39.190 38.460 0.177 0.000 1.288 34 Y HN 0.399 nan 8.280 nan 0.000 0.537 35 Q N 1.357 121.082 119.800 -0.126 0.000 2.738 35 Q HA 0.533 4.871 4.340 -0.002 0.000 0.301 35 Q C -0.000 176.016 176.000 0.028 0.000 0.901 35 Q CA -0.138 55.673 55.803 0.013 0.000 0.756 35 Q CB 1.329 30.080 28.738 0.020 0.000 1.463 35 Q HN 0.866 nan 8.270 nan 0.000 0.432 36 G N -0.269 108.637 108.800 0.177 0.000 2.642 36 G HA2 0.218 4.177 3.960 -0.002 0.000 0.231 36 G HA3 0.218 4.177 3.960 -0.002 0.000 0.231 36 G C -0.002 174.983 174.900 0.143 0.000 1.338 36 G CA 0.358 45.564 45.100 0.177 0.000 0.883 36 G HN 1.450 nan 8.290 nan 0.000 0.570 37 G N -2.497 106.358 108.800 0.091 0.000 3.247 37 G HA2 0.645 4.604 3.960 -0.002 0.000 0.199 37 G HA3 0.645 4.604 3.960 -0.002 0.000 0.199 37 G C 0.343 175.316 174.900 0.122 0.000 1.172 37 G CA 0.561 45.726 45.100 0.108 0.000 0.844 37 G HN 1.701 nan 8.290 nan 0.000 0.619 38 H N 0.428 119.480 119.070 -0.029 0.000 2.713 38 H HA 0.226 4.780 4.556 -0.002 0.000 0.294 38 H C -0.055 175.248 175.328 -0.042 0.000 1.366 38 H CA -0.237 55.803 56.048 -0.013 0.000 1.139 38 H CB -0.777 28.964 29.762 -0.034 0.000 1.487 38 H HN 0.419 nan 8.280 nan 0.000 0.504 39 N N -0.239 118.406 118.700 -0.091 0.000 2.305 39 N HA 0.158 4.896 4.740 -0.002 0.000 0.248 39 N C 1.046 176.599 175.510 0.072 0.000 1.290 39 N CA 0.123 53.126 53.050 -0.078 0.000 0.873 39 N CB 0.068 38.456 38.487 -0.166 0.000 1.261 39 N HN 0.219 nan 8.380 nan 0.000 0.504 40 A N 1.088 123.929 122.820 0.036 0.000 1.902 40 A HA 0.253 4.571 4.320 -0.002 0.000 0.217 40 A C 1.781 179.256 177.584 -0.181 0.000 1.181 40 A CA 1.474 53.346 52.037 -0.275 0.000 0.623 40 A CB -1.336 17.281 19.000 -0.639 0.000 0.818 40 A HN 0.932 nan 8.150 nan 0.000 0.443 41 G N -0.805 107.950 108.800 -0.075 0.000 2.295 41 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.287 41 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.287 41 G C -0.119 174.777 174.900 -0.006 0.000 1.055 41 G CA 0.527 45.548 45.100 -0.131 0.000 0.922 41 G HN 0.897 nan 8.290 nan 0.000 0.503 42 H N 0.374 119.358 119.070 -0.143 0.000 2.668 42 H HA 0.421 4.975 4.556 -0.003 0.000 0.303 42 H C 0.062 175.346 175.328 -0.073 0.000 1.074 42 H CA -0.134 55.875 56.048 -0.065 0.000 1.406 42 H CB 0.949 30.693 29.762 -0.030 0.000 1.442 42 H HN 0.162 nan 8.280 nan 0.000 0.482 43 T N 5.758 120.356 114.554 0.073 0.000 2.758 43 T HA 0.323 4.671 4.350 -0.002 0.000 0.285 43 T C 0.028 174.744 174.700 0.027 0.000 0.981 43 T CA -0.705 61.413 62.100 0.030 0.000 0.965 43 T CB 0.593 69.481 68.868 0.032 0.000 0.927 43 T HN 0.302 nan 8.240 nan 0.000 0.448 44 L N 3.296 124.533 121.223 0.023 0.000 2.329 44 L HA 0.757 5.096 4.340 -0.002 0.000 0.279 44 L C -0.675 176.209 176.870 0.023 0.000 1.014 44 L CA -1.185 53.668 54.840 0.022 0.000 0.814 44 L CB 1.849 43.920 42.059 0.020 0.000 1.257 44 L HN 0.310 nan 8.230 nan 0.000 0.424 45 V N 4.611 124.540 119.914 0.025 0.000 2.447 45 V HA 0.468 4.587 4.120 -0.002 0.000 0.292 45 V C -0.302 175.805 176.094 0.022 0.000 1.021 45 V CA -0.233 62.083 62.300 0.027 0.000 0.850 45 V CB 1.934 33.780 31.823 0.038 0.000 1.005 45 V HN 0.524 nan 8.190 nan 0.000 0.426 46 I N 4.549 125.129 120.570 0.018 0.000 2.418 46 I HA 0.483 4.652 4.170 -0.002 0.000 0.287 46 I C 0.221 176.346 176.117 0.012 0.000 1.008 46 I CA -0.588 60.720 61.300 0.012 0.000 1.104 46 I CB 1.784 39.789 38.000 0.009 0.000 1.264 46 I HN 0.607 nan 8.210 nan 0.000 0.438 47 N N 5.082 123.788 118.700 0.011 0.000 2.710 47 N HA -0.218 4.520 4.740 -0.002 0.000 0.249 47 N C 0.974 176.495 175.510 0.018 0.000 1.059 47 N CA 1.369 54.426 53.050 0.012 0.000 0.720 47 N CB -0.946 37.546 38.487 0.008 0.000 0.983 47 N HN 1.188 nan 8.380 nan 0.000 0.544 48 G N -0.654 108.160 108.800 0.024 0.000 2.179 48 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.260 48 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.260 48 G C -0.194 174.722 174.900 0.028 0.000 0.977 48 G CA 0.671 45.789 45.100 0.031 0.000 0.641 48 G HN 0.700 nan 8.290 nan 0.000 0.533 49 E N 0.940 121.153 120.200 0.022 0.000 2.174 49 E HA 0.506 4.854 4.350 -0.002 0.000 0.282 49 E C 0.169 176.782 176.600 0.021 0.000 0.992 49 E CA -0.779 55.633 56.400 0.020 0.000 0.803 49 E CB 0.447 30.156 29.700 0.015 0.000 1.090 49 E HN 0.306 nan 8.360 nan 0.000 0.396 50 K N 2.833 123.246 120.400 0.022 0.000 2.172 50 K HA 0.307 4.625 4.320 -0.002 0.000 0.276 50 K C -0.753 175.858 176.600 0.018 0.000 1.013 50 K CA -0.412 55.888 56.287 0.023 0.000 0.913 50 K CB 1.746 34.262 32.500 0.026 0.000 1.055 50 K HN 0.417 nan 8.250 nan 0.000 0.461 51 T N 1.519 116.083 114.554 0.015 0.000 2.848 51 T HA 0.289 4.637 4.350 -0.002 0.000 0.285 51 T C -0.591 174.108 174.700 -0.002 0.000 0.995 51 T CA -0.687 61.419 62.100 0.010 0.000 0.970 51 T CB 1.552 70.427 68.868 0.011 0.000 0.976 51 T HN 0.169 nan 8.240 nan 0.000 0.441 52 V N 4.831 124.735 119.914 -0.017 0.000 2.398 52 V HA 0.543 4.661 4.120 -0.002 0.000 0.286 52 V C -0.385 175.633 176.094 -0.127 0.000 1.026 52 V CA -0.762 61.490 62.300 -0.080 0.000 0.868 52 V CB 1.264 33.029 31.823 -0.097 0.000 0.982 52 V HN 0.700 nan 8.190 nan 0.000 0.443 53 L N 4.353 125.471 121.223 -0.174 0.000 2.346 53 L HA 0.594 4.932 4.340 -0.002 0.000 0.276 53 L C 0.595 177.285 176.870 -0.299 0.000 1.006 53 L CA -0.638 54.117 54.840 -0.141 0.000 0.817 53 L CB 1.957 44.003 42.059 -0.022 0.000 1.272 53 L HN 0.655 nan 8.230 nan 0.000 0.421 54 H N 1.877 120.949 119.070 0.003 0.000 2.695 54 H HA 0.184 4.739 4.556 -0.003 0.000 0.267 54 H C 0.836 176.151 175.328 -0.021 0.000 0.973 54 H CA 0.628 56.661 56.048 -0.025 0.000 1.223 54 H CB 1.620 31.393 29.762 0.017 0.000 1.442 54 H HN 0.460 nan 8.280 nan 0.000 0.478 55 L N 0.140 121.440 121.223 0.127 0.000 2.664 55 L HA 0.334 4.673 4.340 -0.002 0.000 0.198 55 L C 0.344 177.247 176.870 0.055 0.000 1.057 55 L CA 0.390 55.284 54.840 0.090 0.000 0.871 55 L CB 0.216 42.332 42.059 0.095 0.000 1.364 55 L HN -0.111 nan 8.230 nan 0.000 0.483 56 I N 2.512 123.113 120.570 0.053 0.000 2.710 56 I HA 0.082 4.251 4.170 -0.002 0.000 0.286 56 I C -1.872 174.278 176.117 0.055 0.000 1.181 56 I CA -1.392 59.937 61.300 0.048 0.000 1.430 56 I CB 0.240 38.264 38.000 0.040 0.000 1.367 56 I HN 0.127 nan 8.210 nan 0.000 0.577 57 P HA 0.082 nan 4.420 nan 0.000 0.272 57 P C 0.055 177.405 177.300 0.084 0.000 1.230 57 P CA -0.163 62.989 63.100 0.088 0.000 0.788 57 P CB 0.616 32.370 31.700 0.091 0.000 0.949 58 S N 0.613 116.379 115.700 0.109 0.000 2.660 58 S HA 0.019 4.488 4.470 -0.002 0.000 0.223 58 S C 1.736 176.372 174.600 0.060 0.000 0.963 58 S CA 0.748 59.003 58.200 0.092 0.000 0.932 58 S CB -0.814 62.454 63.200 0.114 0.000 0.775 58 S HN 0.708 nan 8.310 nan 0.000 0.531 59 G N 0.594 109.426 108.800 0.054 0.000 3.042 59 G HA2 0.045 4.004 3.960 -0.002 0.000 0.212 59 G HA3 0.045 4.004 3.960 -0.002 0.000 0.212 59 G C 1.045 175.956 174.900 0.017 0.000 1.166 59 G CA -0.209 44.909 45.100 0.030 0.000 0.767 59 G HN 0.478 nan 8.290 nan 0.000 0.546 60 I N 0.572 121.157 120.570 0.026 0.000 2.614 60 I HA 0.044 4.212 4.170 -0.002 0.000 0.258 60 I C 2.114 178.236 176.117 0.008 0.000 1.189 60 I CA 0.809 62.120 61.300 0.018 0.000 1.462 60 I CB 0.135 38.150 38.000 0.025 0.000 1.092 60 I HN 0.096 nan 8.210 nan 0.000 0.442 61 L N 0.439 121.667 121.223 0.008 0.000 2.599 61 L HA 0.064 4.403 4.340 -0.002 0.000 0.230 61 L C 0.533 177.399 176.870 -0.008 0.000 1.141 61 L CA 0.048 54.890 54.840 0.002 0.000 0.877 61 L CB -0.484 41.578 42.059 0.006 0.000 1.009 61 L HN 0.012 nan 8.230 nan 0.000 0.447 62 R N 1.262 121.754 120.500 -0.014 0.000 2.294 62 R HA 0.306 4.645 4.340 -0.002 0.000 0.319 62 R C -0.006 176.271 176.300 -0.037 0.000 0.984 62 R CA -0.288 55.795 56.100 -0.028 0.000 0.861 62 R CB 1.014 31.292 30.300 -0.037 0.000 1.104 62 R HN 0.157 nan 8.270 nan 0.000 0.451 63 E N 1.925 122.101 120.200 -0.040 0.000 2.409 63 E HA -0.026 4.323 4.350 -0.002 0.000 0.257 63 E C 0.255 176.815 176.600 -0.065 0.000 1.150 63 E CA -0.179 56.194 56.400 -0.045 0.000 0.942 63 E CB 0.431 30.107 29.700 -0.040 0.000 0.979 63 E HN 0.443 nan 8.360 nan 0.000 0.447 64 N N -1.339 117.320 118.700 -0.069 0.000 2.732 64 N HA -0.187 4.551 4.740 -0.002 0.000 0.250 64 N C -0.856 174.571 175.510 -0.138 0.000 1.097 64 N CA 0.723 53.716 53.050 -0.095 0.000 0.812 64 N CB -1.280 37.150 38.487 -0.095 0.000 1.148 64 N HN 0.098 nan 8.380 nan 0.000 0.572 65 V N 1.716 121.556 119.914 -0.122 0.000 2.513 65 V HA 0.446 4.565 4.120 -0.002 0.000 0.299 65 V C 0.384 176.409 176.094 -0.114 0.000 1.035 65 V CA -0.745 61.464 62.300 -0.151 0.000 0.889 65 V CB 2.342 34.102 31.823 -0.105 0.000 0.988 65 V HN -0.007 nan 8.190 nan 0.000 0.440 66 I N 3.355 123.836 120.570 -0.148 0.000 2.321 66 I HA 0.392 4.561 4.170 -0.002 0.000 0.291 66 I C 0.470 176.636 176.117 0.083 0.000 0.998 66 I CA 0.132 61.429 61.300 -0.006 0.000 1.227 66 I CB 1.412 39.457 38.000 0.075 0.000 1.368 66 I HN 0.539 nan 8.210 nan 0.000 0.466 67 S N 7.137 122.881 115.700 0.073 0.000 2.541 67 S HA 0.701 5.170 4.470 -0.002 0.000 0.283 67 S C -0.059 174.600 174.600 0.099 0.000 1.196 67 S CA -0.459 57.789 58.200 0.081 0.000 1.062 67 S CB 1.478 64.712 63.200 0.057 0.000 1.009 67 S HN 0.350 nan 8.310 nan 0.000 0.502 68 I N 2.854 123.485 120.570 0.102 0.000 2.499 68 I HA 0.400 4.568 4.170 -0.002 0.000 0.288 68 I C -0.902 175.276 176.117 0.101 0.000 1.048 68 I CA -0.529 60.829 61.300 0.096 0.000 1.062 68 I CB 1.748 39.800 38.000 0.088 0.000 1.238 68 I HN 0.463 nan 8.210 nan 0.000 0.426 69 I N 5.469 126.093 120.570 0.090 0.000 2.281 69 I HA 0.278 4.446 4.170 -0.002 0.000 0.293 69 I C 1.030 177.211 176.117 0.106 0.000 1.085 69 I CA -0.027 61.329 61.300 0.094 0.000 1.257 69 I CB 0.801 38.842 38.000 0.068 0.000 1.430 69 I HN 0.659 nan 8.210 nan 0.000 0.489 70 G N 3.776 112.663 108.800 0.144 0.000 2.599 70 G HA2 0.018 3.977 3.960 -0.002 0.000 0.264 70 G HA3 0.018 3.977 3.960 -0.002 0.000 0.264 70 G C 0.841 175.825 174.900 0.140 0.000 1.200 70 G CA -0.497 44.697 45.100 0.158 0.000 0.896 70 G HN 0.829 nan 8.290 nan 0.000 0.536 71 N N -0.895 117.883 118.700 0.131 0.000 2.348 71 N HA -0.047 4.692 4.740 -0.002 0.000 0.185 71 N C 1.882 177.474 175.510 0.137 0.000 1.019 71 N CA 1.550 54.669 53.050 0.115 0.000 0.880 71 N CB -0.070 38.477 38.487 0.100 0.000 0.965 71 N HN 0.496 nan 8.380 nan 0.000 0.437 72 G N -0.301 108.605 108.800 0.176 0.000 2.650 72 G HA2 0.037 3.996 3.960 -0.002 0.000 0.214 72 G HA3 0.037 3.996 3.960 -0.002 0.000 0.214 72 G C 0.061 175.101 174.900 0.233 0.000 1.136 72 G CA -0.020 45.211 45.100 0.220 0.000 0.789 72 G HN 0.205 nan 8.290 nan 0.000 0.536 73 V N 1.884 121.889 119.914 0.152 0.000 2.461 73 V HA 0.298 4.417 4.120 -0.002 0.000 0.275 73 V C 0.514 176.609 176.094 0.002 0.000 1.047 73 V CA -0.982 61.376 62.300 0.097 0.000 0.955 73 V CB 1.291 33.160 31.823 0.076 0.000 0.988 73 V HN 0.192 nan 8.190 nan 0.000 0.471 74 V N 4.424 124.266 119.914 -0.120 0.000 2.498 74 V HA 0.594 4.713 4.120 -0.002 0.000 0.279 74 V C -0.315 175.712 176.094 -0.111 0.000 1.048 74 V CA -0.537 61.621 62.300 -0.236 0.000 0.967 74 V CB 1.274 32.753 31.823 -0.574 0.000 0.988 74 V HN 0.721 nan 8.190 nan 0.000 0.473 75 L N 5.027 126.189 121.223 -0.102 0.000 2.316 75 L HA 0.800 5.138 4.340 -0.002 0.000 0.280 75 L C 0.451 177.237 176.870 -0.140 0.000 1.006 75 L CA -0.629 54.157 54.840 -0.091 0.000 0.836 75 L CB 1.191 43.222 42.059 -0.047 0.000 1.221 75 L HN 0.962 nan 8.230 nan 0.000 0.418 76 A N 6.575 129.236 122.820 -0.265 0.000 2.310 76 A HA 0.487 4.806 4.320 -0.002 0.000 0.300 76 A C -2.002 175.449 177.584 -0.222 0.000 1.269 76 A CA -1.330 50.520 52.037 -0.312 0.000 0.909 76 A CB 0.272 18.886 19.000 -0.643 0.000 1.144 76 A HN 0.641 nan 8.150 nan 0.000 0.540 77 P HA -0.172 nan 4.420 nan 0.000 0.217 77 P C 0.998 178.239 177.300 -0.099 0.000 1.150 77 P CA 1.530 64.570 63.100 -0.101 0.000 0.832 77 P CB 0.116 31.770 31.700 -0.078 0.000 0.787 78 D N 0.255 120.593 120.400 -0.104 0.000 2.123 78 D HA -0.175 4.463 4.640 -0.002 0.000 0.196 78 D C 1.805 178.055 176.300 -0.083 0.000 0.992 78 D CA 1.772 55.724 54.000 -0.081 0.000 0.833 78 D CB -1.092 39.666 40.800 -0.070 0.000 0.954 78 D HN 0.121 nan 8.370 nan 0.000 0.455 79 A N 0.651 123.389 122.820 -0.137 0.000 1.898 79 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 79 A C 2.307 179.854 177.584 -0.062 0.000 1.181 79 A CA 1.384 53.353 52.037 -0.114 0.000 0.620 79 A CB -0.828 18.004 19.000 -0.279 0.000 0.819 79 A HN 0.270 nan 8.150 nan 0.000 0.442 80 L N -0.924 120.250 121.223 -0.082 0.000 2.046 80 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 80 L C 2.343 179.197 176.870 -0.026 0.000 1.077 80 L CA 1.899 56.715 54.840 -0.041 0.000 0.747 80 L CB -0.468 41.563 42.059 -0.048 0.000 0.896 80 L HN 0.278 nan 8.230 nan 0.000 0.432 81 M N -0.466 119.111 119.600 -0.038 0.000 2.117 81 M HA -0.226 4.253 4.480 -0.002 0.000 0.262 81 M C 2.289 178.580 176.300 -0.015 0.000 1.065 81 M CA 1.628 56.911 55.300 -0.029 0.000 1.114 81 M CB -1.176 31.402 32.600 -0.037 0.000 1.361 81 M HN 0.328 nan 8.290 nan 0.000 0.408 82 K N 0.507 120.900 120.400 -0.013 0.000 2.026 82 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 82 K C 1.824 178.433 176.600 0.015 0.000 1.048 82 K CA 1.468 57.756 56.287 0.002 0.000 0.929 82 K CB 0.021 32.525 32.500 0.007 0.000 0.713 82 K HN 0.357 nan 8.250 nan 0.000 0.439 83 E N 0.501 120.715 120.200 0.024 0.000 2.077 83 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 83 E C 2.055 178.667 176.600 0.021 0.000 0.989 83 E CA 1.451 57.872 56.400 0.035 0.000 0.800 83 E CB -0.133 29.596 29.700 0.049 0.000 0.746 83 E HN 0.417 nan 8.360 nan 0.000 0.452 84 M N 0.716 120.323 119.600 0.011 0.000 2.065 84 M HA -0.191 4.287 4.480 -0.002 0.000 0.259 84 M C 2.204 178.507 176.300 0.005 0.000 1.071 84 M CA 1.830 57.134 55.300 0.006 0.000 1.109 84 M CB -0.247 32.352 32.600 -0.002 0.000 1.313 84 M HN -0.022 nan 8.290 nan 0.000 0.408 85 T N 0.680 115.235 114.554 0.002 0.000 2.720 85 T HA -0.179 4.169 4.350 -0.002 0.000 0.268 85 T C 1.535 176.238 174.700 0.005 0.000 1.037 85 T CA 1.950 64.050 62.100 0.001 0.000 1.144 85 T CB -0.343 68.523 68.868 -0.002 0.000 0.864 85 T HN 0.550 nan 8.240 nan 0.000 0.444 86 E N 0.422 120.629 120.200 0.010 0.000 2.107 86 E HA 0.039 4.388 4.350 -0.002 0.000 0.191 86 E C 2.240 178.848 176.600 0.013 0.000 0.982 86 E CA 0.572 56.980 56.400 0.014 0.000 0.809 86 E CB -0.176 29.537 29.700 0.021 0.000 0.756 86 E HN 0.401 nan 8.360 nan 0.000 0.459 87 L N 0.952 122.184 121.223 0.014 0.000 2.046 87 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 87 L C 2.292 179.167 176.870 0.008 0.000 1.077 87 L CA 1.256 56.103 54.840 0.012 0.000 0.747 87 L CB -0.239 41.828 42.059 0.014 0.000 0.896 87 L HN 0.114 nan 8.230 nan 0.000 0.432 88 E N -0.082 120.121 120.200 0.006 0.000 2.106 88 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 88 E C 2.255 178.856 176.600 0.003 0.000 0.984 88 E CA 1.003 57.405 56.400 0.003 0.000 0.806 88 E CB -0.123 29.578 29.700 0.001 0.000 0.750 88 E HN 0.487 nan 8.360 nan 0.000 0.458 89 A N 1.286 124.108 122.820 0.004 0.000 2.015 89 A HA -0.112 4.206 4.320 -0.002 0.000 0.219 89 A C 1.406 178.992 177.584 0.004 0.000 1.163 89 A CA 0.767 52.806 52.037 0.003 0.000 0.646 89 A CB -0.150 18.852 19.000 0.004 0.000 0.806 89 A HN 0.033 nan 8.150 nan 0.000 0.448 90 R N -1.918 118.585 120.500 0.005 0.000 2.696 90 R HA 0.388 4.727 4.340 -0.002 0.000 0.218 90 R C 1.751 178.053 176.300 0.003 0.000 1.202 90 R CA 0.161 56.264 56.100 0.005 0.000 1.043 90 R CB -0.297 30.007 30.300 0.007 0.000 1.292 90 R HN 0.163 nan 8.270 nan 0.000 0.521 91 G N -0.084 108.718 108.800 0.003 0.000 2.744 91 G HA2 0.016 3.974 3.960 -0.002 0.000 0.211 91 G HA3 0.016 3.974 3.960 -0.002 0.000 0.211 91 G C -0.029 174.871 174.900 0.000 0.000 1.143 91 G CA 0.040 45.141 45.100 0.001 0.000 0.788 91 G HN 0.137 nan 8.290 nan 0.000 0.534 92 V N 2.796 122.711 119.914 0.002 0.000 2.368 92 V HA 0.231 4.350 4.120 -0.002 0.000 0.266 92 V C -1.842 174.253 176.094 0.002 0.000 1.045 92 V CA -1.739 60.563 62.300 0.002 0.000 0.899 92 V CB 1.428 33.255 31.823 0.005 0.000 1.006 92 V HN 0.077 nan 8.190 nan 0.000 0.470 93 P HA 0.158 nan 4.420 nan 0.000 0.244 93 P C 1.015 178.317 177.300 0.002 0.000 1.769 93 P CA 0.026 63.126 63.100 -0.000 0.000 1.102 93 P CB 0.967 32.665 31.700 -0.003 0.000 1.937 94 V N 3.519 123.436 119.914 0.004 0.000 2.287 94 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 94 V C 2.558 178.657 176.094 0.009 0.000 1.053 94 V CA 1.915 64.219 62.300 0.008 0.000 1.027 94 V CB -0.934 30.895 31.823 0.009 0.000 0.646 94 V HN 0.400 nan 8.190 nan 0.000 0.447 95 R N -0.451 120.052 120.500 0.006 0.000 2.237 95 R HA -0.105 4.233 4.340 -0.002 0.000 0.219 95 R C 2.155 178.461 176.300 0.010 0.000 1.080 95 R CA 0.926 57.030 56.100 0.007 0.000 0.995 95 R CB -0.162 30.138 30.300 0.001 0.000 0.875 95 R HN 0.634 nan 8.270 nan 0.000 0.462 96 E N 0.064 120.268 120.200 0.007 0.000 2.216 96 E HA -0.074 4.274 4.350 -0.002 0.000 0.192 96 E C 1.498 178.105 176.600 0.011 0.000 0.988 96 E CA 0.682 57.086 56.400 0.007 0.000 0.834 96 E CB 0.280 29.980 29.700 0.001 0.000 0.772 96 E HN 0.265 nan 8.360 nan 0.000 0.479 97 R N -0.224 120.284 120.500 0.012 0.000 2.404 97 R HA 0.184 4.522 4.340 -0.002 0.000 0.237 97 R C -0.159 176.160 176.300 0.032 0.000 0.907 97 R CA -0.198 55.910 56.100 0.014 0.000 1.063 97 R CB 0.677 30.980 30.300 0.005 0.000 1.134 97 R HN -0.059 nan 8.270 nan 0.000 0.529 98 L N 1.470 122.714 121.223 0.035 0.000 2.333 98 L HA 0.482 4.821 4.340 -0.002 0.000 0.280 98 L C -1.235 175.665 176.870 0.050 0.000 1.004 98 L CA -0.535 54.331 54.840 0.044 0.000 0.820 98 L CB 1.367 43.446 42.059 0.033 0.000 1.247 98 L HN -0.109 nan 8.230 nan 0.000 0.416 99 L N 5.284 126.546 121.223 0.064 0.000 2.319 99 L HA 0.638 4.977 4.340 -0.002 0.000 0.267 99 L C -0.918 175.990 176.870 0.063 0.000 1.011 99 L CA -0.811 54.067 54.840 0.064 0.000 0.818 99 L CB 2.006 44.109 42.059 0.074 0.000 1.316 99 L HN 0.485 nan 8.230 nan 0.000 0.432 100 L N 0.612 121.873 121.223 0.064 0.000 2.381 100 L HA 0.436 4.774 4.340 -0.002 0.000 0.268 100 L C -0.067 176.847 176.870 0.074 0.000 0.997 100 L CA -0.535 54.344 54.840 0.066 0.000 0.818 100 L CB 2.167 44.262 42.059 0.060 0.000 1.310 100 L HN 0.563 nan 8.230 nan 0.000 0.416 101 S N 0.504 116.249 115.700 0.075 0.000 2.528 101 S HA 0.041 4.510 4.470 -0.002 0.000 0.277 101 S C 1.124 175.775 174.600 0.085 0.000 1.297 101 S CA -0.393 57.852 58.200 0.075 0.000 1.052 101 S CB 0.765 64.013 63.200 0.079 0.000 0.917 101 S HN 0.781 nan 8.310 nan 0.000 0.492 102 E N 4.191 124.442 120.200 0.086 0.000 2.267 102 E HA -0.114 4.235 4.350 -0.002 0.000 0.197 102 E C 1.354 178.011 176.600 0.094 0.000 0.998 102 E CA 1.284 57.749 56.400 0.109 0.000 0.830 102 E CB -0.220 29.512 29.700 0.053 0.000 0.751 102 E HN 0.636 nan 8.360 nan 0.000 0.491 103 A N 0.604 123.470 122.820 0.075 0.000 2.275 103 A HA 0.146 4.465 4.320 -0.002 0.000 0.212 103 A C 0.759 178.389 177.584 0.076 0.000 1.201 103 A CA -0.287 51.794 52.037 0.073 0.000 0.843 103 A CB -0.256 18.783 19.000 0.065 0.000 0.873 103 A HN 0.397 nan 8.150 nan 0.000 0.492 104 C N 2.173 121.517 119.300 0.072 0.000 2.592 104 C HA 0.256 4.715 4.460 -0.002 0.000 0.408 104 C C -2.090 172.925 174.990 0.042 0.000 1.436 104 C CA -0.783 58.267 59.018 0.053 0.000 1.595 104 C CB -0.511 27.255 27.740 0.044 0.000 2.487 104 C HN 0.385 nan 8.230 nan 0.000 0.610 105 P HA 0.210 nan 4.420 nan 0.000 0.269 105 P C -0.605 176.688 177.300 -0.011 0.000 1.215 105 P CA 0.072 63.175 63.100 0.004 0.000 0.780 105 P CB 0.383 32.041 31.700 -0.069 0.000 0.898 106 L N 3.232 124.484 121.223 0.049 0.000 2.276 106 L HA 0.397 4.735 4.340 -0.002 0.000 0.286 106 L C 0.407 177.301 176.870 0.040 0.000 1.061 106 L CA -0.521 54.348 54.840 0.050 0.000 0.807 106 L CB 0.331 42.469 42.059 0.132 0.000 1.177 106 L HN 0.222 nan 8.230 nan 0.000 0.429 107 I N 4.746 125.296 120.570 -0.033 0.000 2.325 107 I HA 0.312 4.481 4.170 -0.002 0.000 0.291 107 I C -0.032 176.091 176.117 0.011 0.000 1.019 107 I CA -0.065 61.234 61.300 -0.002 0.000 1.302 107 I CB 0.798 38.745 38.000 -0.089 0.000 1.401 107 I HN 0.436 nan 8.210 nan 0.000 0.485 108 L N 7.422 128.642 121.223 -0.006 0.000 2.271 108 L HA 0.458 4.797 4.340 -0.002 0.000 0.265 108 L C -1.709 174.880 176.870 -0.469 0.000 1.013 108 L CA -1.672 52.967 54.840 -0.335 0.000 0.820 108 L CB 1.625 43.383 42.059 -0.502 0.000 1.352 108 L HN 0.236 nan 8.230 nan 0.000 0.443 109 P HA -0.166 nan 4.420 nan 0.000 0.219 109 P C 0.967 178.175 177.300 -0.155 0.000 1.146 109 P CA 1.270 64.270 63.100 -0.166 0.000 0.808 109 P CB 0.007 31.674 31.700 -0.054 0.000 0.779 110 Y N -2.972 117.274 120.300 -0.090 0.000 2.352 110 Y HA -0.137 4.411 4.550 -0.002 0.000 0.292 110 Y C 2.284 178.087 175.900 -0.162 0.000 1.136 110 Y CA 1.008 59.036 58.100 -0.120 0.000 1.227 110 Y CB -2.028 36.366 38.460 -0.109 0.000 0.991 110 Y HN 0.120 nan 8.280 nan 0.000 0.545 111 H N 0.250 119.148 119.070 -0.288 0.000 2.357 111 H HA -0.072 4.482 4.556 -0.003 0.000 0.301 111 H C 2.458 177.726 175.328 -0.101 0.000 1.082 111 H CA 1.644 57.594 56.048 -0.164 0.000 1.342 111 H CB -0.465 29.174 29.762 -0.205 0.000 1.389 111 H HN 0.401 nan 8.280 nan 0.000 0.511 112 V N 1.342 121.266 119.914 0.017 0.000 2.295 112 V HA -0.251 3.867 4.120 -0.002 0.000 0.246 112 V C 2.859 178.943 176.094 -0.018 0.000 1.049 112 V CA 1.568 63.868 62.300 -0.001 0.000 1.024 112 V CB -1.089 30.729 31.823 -0.009 0.000 0.648 112 V HN 0.457 nan 8.190 nan 0.000 0.447 113 A N -0.118 122.693 122.820 -0.015 0.000 1.883 113 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 113 A C 2.235 179.779 177.584 -0.066 0.000 1.186 113 A CA 2.035 54.059 52.037 -0.021 0.000 0.624 113 A CB -0.607 18.407 19.000 0.023 0.000 0.822 113 A HN 0.499 nan 8.150 nan 0.000 0.444 114 L N -0.802 120.396 121.223 -0.042 0.000 2.046 114 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 114 L C 2.420 179.213 176.870 -0.128 0.000 1.077 114 L CA 1.599 56.388 54.840 -0.085 0.000 0.747 114 L CB -0.572 41.486 42.059 -0.001 0.000 0.896 114 L HN 0.337 nan 8.230 nan 0.000 0.432 115 D N 0.004 120.370 120.400 -0.056 0.000 2.097 115 D HA -0.171 4.467 4.640 -0.002 0.000 0.195 115 D C 1.941 178.191 176.300 -0.084 0.000 0.989 115 D CA 1.137 55.109 54.000 -0.047 0.000 0.827 115 D CB -0.045 40.744 40.800 -0.019 0.000 0.966 115 D HN 0.202 nan 8.370 nan 0.000 0.456 116 N N 0.212 118.857 118.700 -0.092 0.000 2.188 116 N HA -0.068 4.670 4.740 -0.002 0.000 0.184 116 N C 1.664 177.086 175.510 -0.147 0.000 1.018 116 N CA 1.230 54.224 53.050 -0.093 0.000 0.858 116 N CB -0.501 37.944 38.487 -0.070 0.000 0.989 116 N HN 0.175 nan 8.380 nan 0.000 0.426 117 A N 1.421 124.086 122.820 -0.259 0.000 1.933 117 A HA -0.094 4.224 4.320 -0.002 0.000 0.218 117 A C 2.259 179.582 177.584 -0.435 0.000 1.175 117 A CA 1.112 52.892 52.037 -0.429 0.000 0.628 117 A CB -0.348 18.155 19.000 -0.829 0.000 0.814 117 A HN 0.215 nan 8.150 nan 0.000 0.444 118 R N -0.526 119.744 120.500 -0.383 0.000 2.066 118 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 118 R C 2.116 178.398 176.300 -0.030 0.000 1.131 118 R CA 1.331 57.359 56.100 -0.121 0.000 0.955 118 R CB -0.261 30.022 30.300 -0.029 0.000 0.851 118 R HN 0.472 nan 8.270 nan 0.000 0.432 119 E N 0.937 121.105 120.200 -0.052 0.000 2.077 119 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 119 E C 1.817 178.406 176.600 -0.017 0.000 0.989 119 E CA 1.032 57.418 56.400 -0.024 0.000 0.800 119 E CB -0.130 29.552 29.700 -0.029 0.000 0.746 119 E HN 0.260 nan 8.360 nan 0.000 0.452 120 K N 0.910 121.289 120.400 -0.036 0.000 2.044 120 K HA -0.153 4.165 4.320 -0.002 0.000 0.210 120 K C 1.999 178.602 176.600 0.005 0.000 1.049 120 K CA 1.510 57.784 56.287 -0.021 0.000 0.927 120 K CB -0.187 32.291 32.500 -0.036 0.000 0.713 120 K HN 0.067 nan 8.250 nan 0.000 0.443 121 A N 1.363 124.200 122.820 0.027 0.000 2.245 121 A HA -0.136 4.182 4.320 -0.002 0.000 0.217 121 A C 0.715 178.330 177.584 0.051 0.000 1.171 121 A CA 0.940 53.017 52.037 0.068 0.000 0.688 121 A CB -0.362 18.735 19.000 0.162 0.000 0.781 121 A HN 0.322 nan 8.150 nan 0.000 0.479 132 R N 0.346 120.726 120.500 -0.201 0.000 2.539 132 R HA 0.583 4.921 4.340 -0.002 0.000 0.275 132 R C 1.352 177.669 176.300 0.030 0.000 1.077 132 R CA 0.411 56.478 56.100 -0.054 0.000 1.097 132 R CB 0.922 31.210 30.300 -0.020 0.000 1.018 132 R HN 1.021 nan 8.270 nan 0.000 0.483 133 G N 1.236 110.043 108.800 0.010 0.000 2.176 133 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.253 133 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.253 133 G C 0.990 175.860 174.900 -0.050 0.000 0.979 133 G CA 0.324 45.435 45.100 0.019 0.000 0.641 133 G HN 0.567 nan 8.290 nan 0.000 0.530 134 I N 1.082 121.637 120.570 -0.026 0.000 2.127 134 I HA -0.086 4.083 4.170 -0.002 0.000 0.241 134 I C 3.061 179.175 176.117 -0.005 0.000 1.075 134 I CA 1.943 63.215 61.300 -0.046 0.000 1.334 134 I CB -0.613 37.400 38.000 0.021 0.000 1.040 134 I HN 0.287 nan 8.210 nan 0.000 0.405 135 G N 1.347 110.189 108.800 0.070 0.000 2.459 135 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.217 135 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.217 135 G C -0.654 174.294 174.900 0.080 0.000 1.183 135 G CA 0.815 45.990 45.100 0.123 0.000 0.776 135 G HN 0.303 nan 8.290 nan 0.000 0.552 136 P HA -0.004 nan 4.420 nan 0.000 0.218 136 P C 2.135 179.358 177.300 -0.129 0.000 1.149 136 P CA 1.786 64.913 63.100 0.045 0.000 0.817 136 P CB -0.097 31.676 31.700 0.122 0.000 0.785 137 A N -1.537 120.988 122.820 -0.491 0.000 1.898 137 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 137 A C 2.060 179.506 177.584 -0.231 0.000 1.181 137 A CA 1.380 53.019 52.037 -0.663 0.000 0.620 137 A CB -1.884 16.701 19.000 -0.691 0.000 0.819 137 A HN 0.166 nan 8.150 nan 0.000 0.442 138 Y N 0.216 120.466 120.300 -0.083 0.000 2.274 138 Y HA -0.198 4.350 4.550 -0.003 0.000 0.290 138 Y C 2.544 178.458 175.900 0.023 0.000 1.145 138 Y CA 1.545 59.638 58.100 -0.012 0.000 1.203 138 Y CB -0.097 38.363 38.460 0.001 0.000 0.984 138 Y HN 0.446 nan 8.280 nan 0.000 0.533 139 E N 0.032 120.342 120.200 0.184 0.000 2.047 139 E HA -0.204 4.144 4.350 -0.002 0.000 0.191 139 E C 1.586 178.287 176.600 0.169 0.000 0.987 139 E CA 1.368 57.868 56.400 0.167 0.000 0.799 139 E CB -0.134 29.670 29.700 0.173 0.000 0.752 139 E HN 0.420 nan 8.360 nan 0.000 0.449 140 D N 0.669 121.188 120.400 0.198 0.000 2.149 140 D HA -0.174 4.465 4.640 -0.002 0.000 0.198 140 D C 1.726 178.109 176.300 0.140 0.000 0.990 140 D CA 0.939 55.070 54.000 0.218 0.000 0.839 140 D CB -0.145 40.873 40.800 0.364 0.000 0.948 140 D HN 0.076 nan 8.370 nan 0.000 0.460 141 K N 0.771 121.244 120.400 0.122 0.000 2.009 141 K HA -0.134 4.185 4.320 -0.002 0.000 0.210 141 K C 1.968 178.627 176.600 0.098 0.000 1.049 141 K CA 1.042 57.394 56.287 0.108 0.000 0.929 141 K CB -0.120 32.456 32.500 0.127 0.000 0.714 141 K HN -0.046 nan 8.250 nan 0.000 0.440 142 V N 1.295 121.273 119.914 0.107 0.000 2.407 142 V HA -0.224 3.894 4.120 -0.002 0.000 0.248 142 V C 2.342 178.469 176.094 0.055 0.000 1.055 142 V CA 1.987 64.334 62.300 0.078 0.000 1.049 142 V CB -0.624 31.246 31.823 0.078 0.000 0.662 142 V HN 0.508 nan 8.190 nan 0.000 0.455 143 A N -0.941 121.913 122.820 0.057 0.000 2.206 143 A HA -0.024 4.294 4.320 -0.002 0.000 0.211 143 A C 1.445 179.030 177.584 0.002 0.000 1.158 143 A CA 0.574 52.624 52.037 0.023 0.000 0.761 143 A CB -0.338 18.671 19.000 0.015 0.000 0.801 143 A HN 0.520 nan 8.150 nan 0.000 0.473 144 R N -1.871 118.644 120.500 0.024 0.000 3.641 144 R HA -0.208 4.130 4.340 -0.002 0.000 0.286 144 R C 0.996 177.292 176.300 -0.006 0.000 1.153 144 R CA 1.338 57.449 56.100 0.018 0.000 0.775 144 R CB -1.996 28.309 30.300 0.009 0.000 1.215 144 R HN 0.837 nan 8.270 nan 0.000 0.474 145 R N -1.673 118.821 120.500 -0.010 0.000 2.437 145 R HA 0.254 4.593 4.340 -0.002 0.000 0.257 145 R C 0.941 177.251 176.300 0.017 0.000 0.927 145 R CA 0.389 56.454 56.100 -0.058 0.000 1.078 145 R CB 0.675 30.864 30.300 -0.186 0.000 1.161 145 R HN 0.145 nan 8.270 nan 0.000 0.529 146 G N 1.132 109.990 108.800 0.097 0.000 2.509 146 G HA2 0.510 4.469 3.960 -0.002 0.000 0.269 146 G HA3 0.510 4.469 3.960 -0.002 0.000 0.269 146 G C -0.783 174.209 174.900 0.154 0.000 1.416 146 G CA -0.842 44.368 45.100 0.184 0.000 1.052 146 G HN 0.057 nan 8.290 nan 0.000 0.542 147 L N -0.750 120.595 121.223 0.204 0.000 2.354 147 L HA 0.651 4.990 4.340 -0.002 0.000 0.264 147 L C 0.070 177.056 176.870 0.194 0.000 1.008 147 L CA -0.874 54.093 54.840 0.211 0.000 0.819 147 L CB 2.387 44.615 42.059 0.283 0.000 1.339 147 L HN 0.493 nan 8.230 nan 0.000 0.420 148 R N 0.642 121.259 120.500 0.195 0.000 2.888 148 R HA 0.442 4.781 4.340 -0.002 0.000 0.264 148 R C 0.561 176.961 176.300 0.167 0.000 1.045 148 R CA -0.988 55.204 56.100 0.153 0.000 0.962 148 R CB 1.610 31.985 30.300 0.125 0.000 1.210 148 R HN 0.250 nan 8.270 nan 0.000 0.479 149 V N 0.965 120.956 119.914 0.128 0.000 2.380 149 V HA -0.304 3.814 4.120 -0.002 0.000 0.251 149 V C 2.379 178.614 176.094 0.235 0.000 1.063 149 V CA 2.673 65.048 62.300 0.126 0.000 1.055 149 V CB -0.762 31.129 31.823 0.113 0.000 0.657 149 V HN 0.994 nan 8.190 nan 0.000 0.455 150 S N -0.194 115.655 115.700 0.248 0.000 2.419 150 S HA -0.258 4.211 4.470 -0.002 0.000 0.235 150 S C 1.541 176.343 174.600 0.338 0.000 1.019 150 S CA 1.642 60.014 58.200 0.286 0.000 0.982 150 S CB -0.534 62.732 63.200 0.110 0.000 0.789 150 S HN 0.639 nan 8.310 nan 0.000 0.490 151 D N 1.539 122.106 120.400 0.277 0.000 2.312 151 D HA 0.099 4.737 4.640 -0.002 0.000 0.211 151 D C 1.647 178.121 176.300 0.290 0.000 0.964 151 D CA 0.511 54.702 54.000 0.319 0.000 0.877 151 D CB -0.192 40.850 40.800 0.403 0.000 0.924 151 D HN 0.444 nan 8.370 nan 0.000 0.515 152 L N -0.563 120.715 121.223 0.092 0.000 2.478 152 L HA -0.006 4.332 4.340 -0.002 0.000 0.223 152 L C 1.664 178.416 176.870 -0.196 0.000 1.140 152 L CA 0.262 54.947 54.840 -0.259 0.000 0.842 152 L CB -0.251 41.558 42.059 -0.416 0.000 0.953 152 L HN -0.076 nan 8.230 nan 0.000 0.452 153 F N -0.532 119.407 119.950 -0.018 0.000 2.661 153 F HA -0.007 4.518 4.527 -0.002 0.000 0.298 153 F C 1.210 177.022 175.800 0.020 0.000 1.137 153 F CA 0.402 58.400 58.000 -0.002 0.000 1.454 153 F CB 0.014 39.020 39.000 0.010 0.000 1.103 153 F HN 0.084 nan 8.300 nan 0.000 0.577 154 N N 0.375 119.189 118.700 0.189 0.000 2.576 154 N HA 0.126 4.864 4.740 -0.002 0.000 0.269 154 N C 0.345 175.946 175.510 0.152 0.000 1.058 154 N CA -0.119 53.018 53.050 0.145 0.000 0.860 154 N CB 0.971 39.545 38.487 0.145 0.000 1.249 154 N HN 0.050 nan 8.380 nan 0.000 0.525 155 K N 1.548 122.008 120.400 0.101 0.000 2.211 155 K HA -0.083 4.236 4.320 -0.002 0.000 0.203 155 K C 0.731 177.442 176.600 0.186 0.000 1.050 155 K CA 1.227 57.589 56.287 0.125 0.000 0.945 155 K CB 0.458 32.983 32.500 0.042 0.000 0.732 155 K HN 0.430 nan 8.250 nan 0.000 0.451 156 E N -0.100 120.181 120.200 0.135 0.000 2.047 156 E HA -0.134 4.214 4.350 -0.002 0.000 0.191 156 E C 2.107 178.783 176.600 0.127 0.000 0.987 156 E CA 1.910 58.382 56.400 0.119 0.000 0.799 156 E CB -0.426 29.324 29.700 0.083 0.000 0.752 156 E HN 0.418 nan 8.360 nan 0.000 0.449 157 T N -1.357 113.275 114.554 0.130 0.000 2.951 157 T HA -0.085 4.264 4.350 -0.002 0.000 0.268 157 T C 1.806 176.586 174.700 0.134 0.000 1.073 157 T CA 0.483 62.648 62.100 0.110 0.000 1.134 157 T CB -0.472 68.454 68.868 0.096 0.000 0.884 157 T HN 0.116 nan 8.240 nan 0.000 0.479 158 F N 2.996 122.989 119.950 0.071 0.000 2.091 158 F HA 0.000 4.526 4.527 -0.003 0.000 0.299 158 F C 2.610 178.473 175.800 0.106 0.000 1.103 158 F CA 1.162 59.211 58.000 0.080 0.000 1.228 158 F CB -0.903 38.135 39.000 0.063 0.000 0.984 158 F HN 0.272 nan 8.300 nan 0.000 0.477 159 A N 0.479 123.375 122.820 0.128 0.000 1.902 159 A HA -0.147 4.171 4.320 -0.002 0.000 0.217 159 A C 2.305 179.930 177.584 0.069 0.000 1.181 159 A CA 1.970 54.083 52.037 0.126 0.000 0.623 159 A CB -1.192 17.942 19.000 0.223 0.000 0.818 159 A HN 0.519 nan 8.150 nan 0.000 0.443 160 I N -0.624 119.959 120.570 0.022 0.000 2.202 160 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 160 I C 2.435 178.506 176.117 -0.077 0.000 1.091 160 I CA 1.590 62.873 61.300 -0.027 0.000 1.368 160 I CB -0.270 37.725 38.000 -0.008 0.000 1.058 160 I HN 0.265 nan 8.210 nan 0.000 0.410 161 K N 0.423 120.766 120.400 -0.097 0.000 2.057 161 K HA -0.201 4.117 4.320 -0.002 0.000 0.207 161 K C 2.080 178.580 176.600 -0.167 0.000 1.049 161 K CA 1.295 57.509 56.287 -0.123 0.000 0.931 161 K CB -0.339 32.098 32.500 -0.105 0.000 0.714 161 K HN 0.124 nan 8.250 nan 0.000 0.440 162 L N 1.795 122.862 121.223 -0.260 0.000 2.046 162 L HA -0.177 4.161 4.340 -0.002 0.000 0.208 162 L C 2.176 179.047 176.870 0.001 0.000 1.077 162 L CA 1.825 56.562 54.840 -0.170 0.000 0.747 162 L CB -0.365 41.524 42.059 -0.283 0.000 0.896 162 L HN -0.061 nan 8.230 nan 0.000 0.432 163 K N 0.161 120.534 120.400 -0.045 0.000 2.063 163 K HA -0.246 4.072 4.320 -0.002 0.000 0.208 163 K C 2.145 178.610 176.600 -0.226 0.000 1.048 163 K CA 2.013 58.081 56.287 -0.365 0.000 0.928 163 K CB -0.362 31.770 32.500 -0.613 0.000 0.713 163 K HN 0.554 nan 8.250 nan 0.000 0.442 164 E N -0.480 119.620 120.200 -0.166 0.000 2.077 164 E HA -0.185 4.163 4.350 -0.002 0.000 0.193 164 E C 1.903 178.422 176.600 -0.135 0.000 0.989 164 E CA 1.306 57.625 56.400 -0.135 0.000 0.800 164 E CB -0.159 29.467 29.700 -0.122 0.000 0.746 164 E HN 0.328 nan 8.360 nan 0.000 0.452 165 I N 0.140 120.611 120.570 -0.164 0.000 2.315 165 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 165 I C 2.024 177.953 176.117 -0.312 0.000 1.117 165 I CA 0.849 62.012 61.300 -0.228 0.000 1.404 165 I CB -0.069 37.823 38.000 -0.179 0.000 1.071 165 I HN 0.001 nan 8.210 nan 0.000 0.419 166 V N 0.790 120.534 119.914 -0.284 0.000 2.343 166 V HA -0.218 3.900 4.120 -0.002 0.000 0.247 166 V C 2.558 178.593 176.094 -0.098 0.000 1.051 166 V CA 1.760 63.911 62.300 -0.248 0.000 1.036 166 V CB -0.810 31.004 31.823 -0.016 0.000 0.654 166 V HN 0.390 nan 8.190 nan 0.000 0.451 167 E N -0.535 119.620 120.200 -0.074 0.000 2.085 167 E HA -0.258 4.090 4.350 -0.002 0.000 0.194 167 E C 2.051 178.670 176.600 0.031 0.000 0.994 167 E CA 1.820 58.210 56.400 -0.018 0.000 0.801 167 E CB -0.423 29.254 29.700 -0.039 0.000 0.743 167 E HN 0.766 nan 8.360 nan 0.000 0.453 168 Y N 1.340 121.550 120.300 -0.151 0.000 2.097 168 Y HA -0.253 4.296 4.550 -0.003 0.000 0.282 168 Y C 2.397 178.233 175.900 -0.106 0.000 1.152 168 Y CA 1.995 59.985 58.100 -0.183 0.000 1.136 168 Y CB -0.275 37.980 38.460 -0.343 0.000 0.975 168 Y HN 0.165 nan 8.280 nan 0.000 0.498 169 H N -0.478 118.590 119.070 -0.003 0.000 2.462 169 H HA -0.052 4.502 4.556 -0.002 0.000 0.292 169 H C 1.782 177.114 175.328 0.007 0.000 1.049 169 H CA 1.140 57.169 56.048 -0.032 0.000 1.334 169 H CB -0.235 29.530 29.762 0.006 0.000 1.404 169 H HN 0.399 nan 8.280 nan 0.000 0.544 170 N N 0.606 119.372 118.700 0.110 0.000 2.289 170 N HA -0.131 4.607 4.740 -0.002 0.000 0.184 170 N C 1.762 177.308 175.510 0.060 0.000 1.016 170 N CA 0.397 53.492 53.050 0.076 0.000 0.872 170 N CB -0.581 37.932 38.487 0.043 0.000 0.973 170 N HN 0.252 nan 8.380 nan 0.000 0.433 171 F N 1.768 121.694 119.950 -0.041 0.000 2.102 171 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 171 F C 2.633 178.458 175.800 0.041 0.000 1.105 171 F CA 1.577 59.593 58.000 0.027 0.000 1.239 171 F CB -0.089 38.894 39.000 -0.027 0.000 0.991 171 F HN 0.079 nan 8.300 nan 0.000 0.474 172 Q N 0.267 120.213 119.800 0.244 0.000 2.046 172 Q HA -0.179 4.160 4.340 -0.002 0.000 0.200 172 Q C 2.317 178.444 176.000 0.213 0.000 0.975 172 Q CA 1.768 57.689 55.803 0.196 0.000 0.836 172 Q CB -0.227 28.605 28.738 0.157 0.000 0.896 172 Q HN 0.524 nan 8.270 nan 0.000 0.428 173 L N -0.255 121.107 121.223 0.231 0.000 2.012 173 L HA -0.223 4.115 4.340 -0.002 0.000 0.210 173 L C 2.379 179.296 176.870 0.079 0.000 1.073 173 L CA 1.050 56.034 54.840 0.240 0.000 0.748 173 L CB -0.406 41.745 42.059 0.154 0.000 0.891 173 L HN 0.154 nan 8.230 nan 0.000 0.431 174 V N -1.342 118.504 119.914 -0.114 0.000 2.302 174 V HA -0.218 3.900 4.120 -0.002 0.000 0.243 174 V C 2.352 178.233 176.094 -0.355 0.000 1.036 174 V CA 1.507 63.621 62.300 -0.311 0.000 1.020 174 V CB -0.618 30.866 31.823 -0.565 0.000 0.657 174 V HN 0.436 nan 8.190 nan 0.000 0.453 175 H N -2.307 116.644 119.070 -0.199 0.000 2.465 175 H HA 0.019 4.574 4.556 -0.002 0.000 0.289 175 H C 1.968 177.239 175.328 -0.094 0.000 1.022 175 H CA 1.566 57.475 56.048 -0.230 0.000 1.340 175 H CB 0.198 29.653 29.762 -0.511 0.000 1.437 175 H HN 0.526 nan 8.280 nan 0.000 0.539 176 Y N 0.293 120.533 120.300 -0.101 0.000 2.266 176 Y HA -0.079 4.469 4.550 -0.002 0.000 0.294 176 Y C 1.660 177.418 175.900 -0.237 0.000 1.127 176 Y CA 0.848 58.821 58.100 -0.211 0.000 1.140 176 Y CB -0.276 37.965 38.460 -0.365 0.000 1.071 176 Y HN -0.114 nan 8.280 nan 0.000 0.525 177 Y N 1.040 121.351 120.300 0.019 0.000 2.544 177 Y HA 0.104 4.653 4.550 -0.002 0.000 0.286 177 Y C 0.616 176.466 175.900 -0.082 0.000 1.141 177 Y CA 0.361 58.420 58.100 -0.067 0.000 1.299 177 Y CB -0.025 38.462 38.460 0.045 0.000 1.030 177 Y HN -0.028 nan 8.280 nan 0.000 0.543 178 K N 0.241 120.662 120.400 0.035 0.000 3.129 178 K HA -0.185 4.134 4.320 -0.002 0.000 0.273 178 K C -0.684 175.921 176.600 0.007 0.000 1.123 178 K CA 0.580 56.862 56.287 -0.010 0.000 0.800 178 K CB -1.956 30.529 32.500 -0.025 0.000 1.238 178 K HN 0.400 nan 8.250 nan 0.000 0.492 179 E N -0.196 120.024 120.200 0.034 0.000 2.254 179 E HA 0.602 4.950 4.350 -0.002 0.000 0.258 179 E C 0.208 176.804 176.600 -0.008 0.000 1.033 179 E CA -0.548 55.864 56.400 0.021 0.000 0.893 179 E CB 1.100 30.826 29.700 0.043 0.000 1.204 179 E HN 0.238 nan 8.360 nan 0.000 0.425 180 A N 0.630 123.447 122.820 -0.005 0.000 2.462 180 A HA 0.434 4.753 4.320 -0.002 0.000 0.243 180 A C 0.228 177.811 177.584 -0.002 0.000 1.076 180 A CA 0.190 52.221 52.037 -0.010 0.000 0.773 180 A CB 0.066 19.065 19.000 -0.001 0.000 1.010 180 A HN 0.565 nan 8.150 nan 0.000 0.493 181 A N 1.984 124.797 122.820 -0.013 0.000 2.462 181 A HA 0.468 4.787 4.320 -0.002 0.000 0.243 181 A C 0.323 177.930 177.584 0.038 0.000 1.076 181 A CA -0.222 51.819 52.037 0.007 0.000 0.773 181 A CB -0.109 18.887 19.000 -0.007 0.000 1.010 181 A HN 1.054 nan 8.150 nan 0.000 0.493 182 V N 2.766 122.721 119.914 0.069 0.000 2.614 182 V HA 0.076 4.194 4.120 -0.002 0.000 0.291 182 V C 0.431 176.586 176.094 0.102 0.000 1.049 182 V CA -0.153 62.204 62.300 0.095 0.000 1.038 182 V CB 1.254 33.171 31.823 0.157 0.000 0.980 182 V HN 0.931 nan 8.190 nan 0.000 0.481 183 D N 3.246 123.701 120.400 0.091 0.000 2.352 183 D HA 0.027 4.665 4.640 -0.002 0.000 0.245 183 D C 0.681 177.055 176.300 0.123 0.000 1.224 183 D CA -0.195 53.863 54.000 0.096 0.000 0.879 183 D CB 0.432 41.267 40.800 0.058 0.000 1.057 183 D HN 0.549 nan 8.370 nan 0.000 0.491 184 Y N 4.175 124.499 120.300 0.040 0.000 2.102 184 Y HA -0.334 4.215 4.550 -0.002 0.000 0.280 184 Y C 1.921 177.850 175.900 0.049 0.000 1.178 184 Y CA 2.405 60.529 58.100 0.040 0.000 1.146 184 Y CB -0.180 38.288 38.460 0.014 0.000 0.968 184 Y HN 0.460 nan 8.280 nan 0.000 0.504 185 Q N 0.643 120.372 119.800 -0.119 0.000 2.119 185 Q HA -0.166 4.172 4.340 -0.002 0.000 0.201 185 Q C 2.202 178.093 176.000 -0.181 0.000 0.972 185 Q CA 2.042 57.695 55.803 -0.251 0.000 0.847 185 Q CB -0.326 28.405 28.738 -0.012 0.000 0.903 185 Q HN 0.361 nan 8.270 nan 0.000 0.433 186 K N -0.695 119.659 120.400 -0.077 0.000 2.057 186 K HA -0.056 4.263 4.320 -0.002 0.000 0.207 186 K C 1.788 178.356 176.600 -0.053 0.000 1.049 186 K CA 1.477 57.736 56.287 -0.046 0.000 0.931 186 K CB -0.625 31.869 32.500 -0.009 0.000 0.714 186 K HN 0.152 nan 8.250 nan 0.000 0.440 187 V N 1.164 121.049 119.914 -0.048 0.000 2.287 187 V HA -0.238 3.880 4.120 -0.002 0.000 0.248 187 V C 2.322 178.399 176.094 -0.027 0.000 1.053 187 V CA 1.819 64.113 62.300 -0.009 0.000 1.027 187 V CB -0.626 31.240 31.823 0.073 0.000 0.646 187 V HN 0.339 nan 8.190 nan 0.000 0.447 188 L N 0.590 121.718 121.223 -0.158 0.000 1.989 188 L HA -0.201 4.137 4.340 -0.002 0.000 0.211 188 L C 2.171 179.014 176.870 -0.045 0.000 1.071 188 L CA 2.209 56.981 54.840 -0.113 0.000 0.749 188 L CB -1.011 40.815 42.059 -0.389 0.000 0.890 188 L HN 0.317 nan 8.230 nan 0.000 0.431 189 D N -0.208 120.142 120.400 -0.082 0.000 2.133 189 D HA -0.198 4.440 4.640 -0.002 0.000 0.195 189 D C 1.823 178.102 176.300 -0.035 0.000 0.997 189 D CA 1.627 55.598 54.000 -0.048 0.000 0.840 189 D CB -0.300 40.473 40.800 -0.045 0.000 0.947 189 D HN 0.444 nan 8.370 nan 0.000 0.452 190 D N -0.149 120.232 120.400 -0.031 0.000 2.178 190 D HA -0.067 4.571 4.640 -0.002 0.000 0.202 190 D C 2.288 178.567 176.300 -0.035 0.000 0.974 190 D CA 0.243 54.225 54.000 -0.029 0.000 0.841 190 D CB -0.070 40.715 40.800 -0.024 0.000 0.953 190 D HN 0.079 nan 8.370 nan 0.000 0.478 191 V N 1.066 120.969 119.914 -0.018 0.000 2.307 191 V HA -0.185 3.933 4.120 -0.002 0.000 0.245 191 V C 2.622 178.648 176.094 -0.113 0.000 1.045 191 V CA 1.033 63.302 62.300 -0.051 0.000 1.024 191 V CB -0.464 31.372 31.823 0.022 0.000 0.651 191 V HN 0.192 nan 8.190 nan 0.000 0.449 192 L N 0.399 121.574 121.223 -0.079 0.000 2.127 192 L HA -0.171 4.167 4.340 -0.002 0.000 0.211 192 L C 2.659 179.477 176.870 -0.087 0.000 1.089 192 L CA 1.456 56.239 54.840 -0.095 0.000 0.757 192 L CB -0.827 41.205 42.059 -0.046 0.000 0.899 192 L HN 0.374 nan 8.230 nan 0.000 0.434 193 A N 0.630 123.410 122.820 -0.067 0.000 2.070 193 A HA -0.132 4.187 4.320 -0.002 0.000 0.220 193 A C 1.859 179.401 177.584 -0.069 0.000 1.159 193 A CA 1.848 53.850 52.037 -0.058 0.000 0.656 193 A CB -0.466 18.507 19.000 -0.044 0.000 0.800 193 A HN 0.580 nan 8.150 nan 0.000 0.453 194 I N -5.180 115.337 120.570 -0.088 0.000 4.240 194 I HA 0.536 4.704 4.170 -0.002 0.000 0.331 194 I C 1.708 177.749 176.117 -0.127 0.000 1.381 194 I CA 0.073 61.318 61.300 -0.092 0.000 1.136 194 I CB -0.446 37.507 38.000 -0.078 0.000 1.137 194 I HN -0.003 nan 8.210 nan 0.000 0.411 195 A N 1.443 124.163 122.820 -0.167 0.000 1.892 195 A HA -0.225 4.093 4.320 -0.002 0.000 0.218 195 A C 1.875 179.323 177.584 -0.227 0.000 1.188 195 A CA 2.513 54.409 52.037 -0.236 0.000 0.631 195 A CB -0.880 17.939 19.000 -0.302 0.000 0.822 195 A HN 0.471 nan 8.150 nan 0.000 0.447 196 D N -0.251 120.041 120.400 -0.180 0.000 2.219 196 D HA -0.089 4.549 4.640 -0.002 0.000 0.205 196 D C 1.815 178.037 176.300 -0.129 0.000 0.970 196 D CA 0.674 54.575 54.000 -0.165 0.000 0.851 196 D CB -0.214 40.517 40.800 -0.114 0.000 0.943 196 D HN 0.355 nan 8.370 nan 0.000 0.488 197 I N 0.632 121.139 120.570 -0.105 0.000 2.179 197 I HA -0.191 3.977 4.170 -0.002 0.000 0.242 197 I C 2.461 178.531 176.117 -0.078 0.000 1.088 197 I CA 0.835 62.090 61.300 -0.075 0.000 1.357 197 I CB -1.065 36.899 38.000 -0.061 0.000 1.051 197 I HN 0.073 nan 8.210 nan 0.000 0.409 198 L N 0.354 121.514 121.223 -0.105 0.000 2.027 198 L HA -0.194 4.145 4.340 -0.002 0.000 0.206 198 L C 2.699 179.508 176.870 -0.101 0.000 1.074 198 L CA 1.969 56.754 54.840 -0.092 0.000 0.745 198 L CB -1.156 40.838 42.059 -0.109 0.000 0.898 198 L HN 0.348 nan 8.230 nan 0.000 0.433 199 T N -2.343 112.080 114.554 -0.218 0.000 2.881 199 T HA -0.099 4.250 4.350 -0.002 0.000 0.270 199 T C 1.880 176.545 174.700 -0.058 0.000 1.068 199 T CA 0.869 62.785 62.100 -0.307 0.000 1.131 199 T CB -0.340 68.002 68.868 -0.877 0.000 0.871 199 T HN 0.306 nan 8.240 nan 0.000 0.479 200 A N 1.302 124.089 122.820 -0.056 0.000 2.070 200 A HA 0.227 4.546 4.320 -0.002 0.000 0.220 200 A C 2.306 179.912 177.584 0.036 0.000 1.159 200 A CA 1.128 53.166 52.037 0.003 0.000 0.656 200 A CB -0.729 18.262 19.000 -0.016 0.000 0.800 200 A HN 0.587 nan 8.150 nan 0.000 0.453 201 M N -0.364 119.257 119.600 0.034 0.000 2.495 201 M HA 0.098 4.577 4.480 -0.002 0.000 0.237 201 M C -0.154 176.192 176.300 0.076 0.000 1.131 201 M CA 0.068 55.396 55.300 0.047 0.000 1.032 201 M CB 0.331 32.949 32.600 0.031 0.000 1.513 201 M HN 0.048 nan 8.290 nan 0.000 0.488 202 V N 2.261 122.247 119.914 0.120 0.000 2.572 202 V HA 0.183 4.302 4.120 -0.002 0.000 0.291 202 V C 0.188 176.341 176.094 0.098 0.000 1.039 202 V CA -0.408 61.979 62.300 0.145 0.000 1.055 202 V CB 0.855 32.851 31.823 0.288 0.000 0.969 202 V HN 0.206 nan 8.190 nan 0.000 0.482 203 V N 1.374 121.327 119.914 0.065 0.000 3.130 203 V HA 0.616 4.735 4.120 -0.002 0.000 0.310 203 V C -0.517 175.587 176.094 0.017 0.000 1.158 203 V CA -1.051 61.270 62.300 0.037 0.000 1.029 203 V CB 2.185 34.028 31.823 0.033 0.000 1.057 203 V HN 0.657 nan 8.190 nan 0.000 0.436 204 D N 1.224 121.624 120.400 0.001 0.000 2.416 204 D HA 0.247 4.885 4.640 -0.002 0.000 0.240 204 D C 1.008 177.303 176.300 -0.009 0.000 1.250 204 D CA 0.285 54.281 54.000 -0.006 0.000 0.967 204 D CB 1.058 41.850 40.800 -0.013 0.000 1.059 204 D HN 0.435 nan 8.370 nan 0.000 0.512 205 V N 3.174 123.089 119.914 0.001 0.000 2.358 205 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 205 V C 2.454 178.541 176.094 -0.012 0.000 1.047 205 V CA 1.480 63.775 62.300 -0.008 0.000 1.035 205 V CB -0.434 31.405 31.823 0.028 0.000 0.658 205 V HN 0.474 nan 8.190 nan 0.000 0.452 206 S N -0.282 115.423 115.700 0.009 0.000 2.359 206 S HA -0.270 4.198 4.470 -0.002 0.000 0.224 206 S C 2.034 176.635 174.600 0.003 0.000 1.035 206 S CA 1.937 60.148 58.200 0.018 0.000 1.018 206 S CB -0.281 62.932 63.200 0.022 0.000 0.876 206 S HN 0.705 nan 8.310 nan 0.000 0.448 207 E N 1.491 121.686 120.200 -0.008 0.000 2.077 207 E HA -0.085 4.263 4.350 -0.002 0.000 0.193 207 E C 1.968 178.545 176.600 -0.038 0.000 0.989 207 E CA 0.911 57.303 56.400 -0.013 0.000 0.800 207 E CB -0.467 29.226 29.700 -0.011 0.000 0.746 207 E HN 0.485 nan 8.360 nan 0.000 0.452 208 L N -0.019 121.162 121.223 -0.070 0.000 2.012 208 L HA -0.190 4.148 4.340 -0.002 0.000 0.210 208 L C 2.203 178.951 176.870 -0.202 0.000 1.073 208 L CA 1.473 56.225 54.840 -0.147 0.000 0.748 208 L CB -0.194 41.741 42.059 -0.207 0.000 0.891 208 L HN 0.260 nan 8.230 nan 0.000 0.431 209 L N -0.370 120.760 121.223 -0.155 0.000 2.093 209 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 209 L C 2.348 179.197 176.870 -0.035 0.000 1.085 209 L CA 1.184 55.958 54.840 -0.111 0.000 0.755 209 L CB -0.803 41.258 42.059 0.005 0.000 0.904 209 L HN 0.395 nan 8.230 nan 0.000 0.435 210 D N 0.599 120.994 120.400 -0.008 0.000 2.084 210 D HA -0.203 4.436 4.640 -0.002 0.000 0.194 210 D C 1.863 178.148 176.300 -0.024 0.000 0.990 210 D CA 1.436 55.440 54.000 0.008 0.000 0.826 210 D CB -0.047 40.771 40.800 0.029 0.000 0.971 210 D HN 0.118 nan 8.370 nan 0.000 0.453 211 N N 0.352 119.036 118.700 -0.025 0.000 2.166 211 N HA -0.103 4.635 4.740 -0.002 0.000 0.186 211 N C 1.721 177.226 175.510 -0.008 0.000 1.019 211 N CA 1.367 54.407 53.050 -0.016 0.000 0.856 211 N CB -0.602 37.880 38.487 -0.009 0.000 0.993 211 N HN 0.294 nan 8.380 nan 0.000 0.426 212 A N 1.184 123.994 122.820 -0.017 0.000 1.908 212 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 212 A C 2.285 179.883 177.584 0.024 0.000 1.181 212 A CA 1.517 53.583 52.037 0.048 0.000 0.627 212 A CB -0.543 18.488 19.000 0.052 0.000 0.818 212 A HN 0.265 nan 8.150 nan 0.000 0.445 213 R N -0.080 120.400 120.500 -0.034 0.000 2.073 213 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 213 R C 2.052 178.306 176.300 -0.077 0.000 1.134 213 R CA 1.849 57.896 56.100 -0.089 0.000 0.952 213 R CB -0.224 29.930 30.300 -0.242 0.000 0.850 213 R HN 0.522 nan 8.270 nan 0.000 0.433 214 K N -0.010 120.351 120.400 -0.065 0.000 2.211 214 K HA -0.155 4.163 4.320 -0.002 0.000 0.203 214 K C 2.013 178.602 176.600 -0.019 0.000 1.050 214 K CA 1.309 57.570 56.287 -0.043 0.000 0.945 214 K CB 0.027 32.509 32.500 -0.030 0.000 0.732 214 K HN 0.371 nan 8.250 nan 0.000 0.451 215 Q N -0.498 119.299 119.800 -0.004 0.000 2.435 215 Q HA 0.015 4.354 4.340 -0.002 0.000 0.207 215 Q C 0.786 176.789 176.000 0.005 0.000 0.956 215 Q CA 0.586 56.394 55.803 0.009 0.000 0.917 215 Q CB 0.536 29.293 28.738 0.031 0.000 0.997 215 Q HN 0.523 nan 8.270 nan 0.000 0.497 216 G N 0.718 109.518 108.800 -0.000 0.000 2.132 216 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.234 216 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.234 216 G C -0.274 174.629 174.900 0.005 0.000 0.989 216 G CA -0.213 44.886 45.100 -0.002 0.000 0.676 216 G HN 0.170 nan 8.290 nan 0.000 0.522 217 E N -0.385 119.831 120.200 0.027 0.000 2.248 217 E HA 0.730 5.078 4.350 -0.002 0.000 0.272 217 E C 0.503 177.144 176.600 0.068 0.000 1.008 217 E CA -0.483 55.940 56.400 0.037 0.000 0.856 217 E CB 1.761 31.513 29.700 0.087 0.000 1.120 217 E HN 0.359 nan 8.360 nan 0.000 0.397 218 L N 1.439 122.699 121.223 0.062 0.000 2.319 218 L HA 0.579 4.917 4.340 -0.002 0.000 0.267 218 L C -0.071 176.895 176.870 0.161 0.000 1.011 218 L CA -0.915 54.009 54.840 0.140 0.000 0.818 218 L CB 1.294 43.485 42.059 0.220 0.000 1.316 218 L HN 0.315 nan 8.230 nan 0.000 0.432 219 I N 1.743 122.429 120.570 0.193 0.000 2.474 219 I HA 0.406 4.575 4.170 -0.002 0.000 0.294 219 I C -0.474 175.684 176.117 0.068 0.000 1.005 219 I CA -0.535 60.791 61.300 0.043 0.000 1.113 219 I CB 2.164 40.069 38.000 -0.158 0.000 1.289 219 I HN 0.523 nan 8.210 nan 0.000 0.436 220 M N 6.904 126.500 119.600 -0.007 0.000 2.205 220 M HA 0.551 5.029 4.480 -0.002 0.000 0.344 220 M C -1.943 174.252 176.300 -0.175 0.000 1.085 220 M CA 0.345 55.681 55.300 0.060 0.000 1.001 220 M CB 0.707 33.445 32.600 0.230 0.000 1.626 220 M HN 0.271 nan 8.290 nan 0.000 0.442 221 F N 2.786 122.847 119.950 0.185 0.000 2.427 221 F HA 0.442 4.968 4.527 -0.003 0.000 0.346 221 F C 0.190 176.181 175.800 0.320 0.000 1.120 221 F CA -0.418 57.733 58.000 0.251 0.000 1.033 221 F CB 1.314 40.403 39.000 0.149 0.000 1.126 221 F HN 0.610 nan 8.300 nan 0.000 0.462 222 E N 2.605 123.100 120.200 0.492 0.000 2.113 222 E HA 0.500 4.849 4.350 -0.002 0.000 0.273 222 E C -0.126 176.579 176.600 0.175 0.000 0.924 222 E CA -0.555 56.037 56.400 0.319 0.000 0.764 222 E CB 1.057 30.893 29.700 0.227 0.000 1.104 222 E HN 0.823 nan 8.360 nan 0.000 0.406 223 G N 2.646 111.532 108.800 0.142 0.000 2.476 223 G HA2 0.577 4.535 3.960 -0.002 0.000 0.286 223 G HA3 0.577 4.535 3.960 -0.002 0.000 0.286 223 G C -0.706 174.230 174.900 0.060 0.000 1.177 223 G CA -0.126 44.896 45.100 -0.129 0.000 0.870 223 G HN 0.609 nan 8.290 nan 0.000 0.528 224 A N 0.252 123.063 122.820 -0.015 0.000 2.344 224 A HA 0.826 5.145 4.320 -0.002 0.000 0.307 224 A C 0.322 177.946 177.584 0.065 0.000 1.151 224 A CA -0.063 52.019 52.037 0.075 0.000 0.842 224 A CB 0.809 19.765 19.000 -0.073 0.000 1.350 224 A HN 0.998 nan 8.150 nan 0.000 0.459 225 Q N -1.726 118.129 119.800 0.091 0.000 1.173 225 Q HA -0.136 4.202 4.340 -0.002 0.000 0.334 225 Q C 0.303 176.348 176.000 0.075 0.000 1.010 225 Q CA 1.322 57.169 55.803 0.074 0.000 0.651 225 Q CB -1.495 27.271 28.738 0.047 0.000 4.566 225 Q HN 1.982 nan 8.270 nan 0.000 0.499 226 G N -1.935 106.897 108.800 0.055 0.000 2.742 226 G HA2 0.467 4.426 3.960 -0.002 0.000 0.296 226 G HA3 0.467 4.426 3.960 -0.002 0.000 0.296 226 G C -0.024 174.877 174.900 0.001 0.000 1.436 226 G CA 0.129 45.245 45.100 0.026 0.000 0.928 226 G HN 0.368 nan 8.290 nan 0.000 0.520 227 T N 1.340 115.873 114.554 -0.034 0.000 2.699 227 T HA -0.128 4.220 4.350 -0.002 0.000 0.268 227 T C 2.173 176.853 174.700 -0.033 0.000 1.036 227 T CA 1.174 63.258 62.100 -0.027 0.000 1.147 227 T CB -0.232 68.606 68.868 -0.049 0.000 0.862 227 T HN 0.267 nan 8.240 nan 0.000 0.446 228 L N 0.692 121.823 121.223 -0.153 0.000 2.627 228 L HA 0.220 4.559 4.340 -0.002 0.000 0.233 228 L C 1.345 178.270 176.870 0.092 0.000 1.144 228 L CA 0.266 55.041 54.840 -0.108 0.000 0.892 228 L CB -0.202 41.588 42.059 -0.447 0.000 1.039 228 L HN 0.278 nan 8.230 nan 0.000 0.442 229 L N -1.094 120.186 121.223 0.095 0.000 2.607 229 L HA 0.096 4.435 4.340 -0.002 0.000 0.228 229 L C 0.477 177.401 176.870 0.091 0.000 1.123 229 L CA -0.223 54.690 54.840 0.123 0.000 0.890 229 L CB -0.216 41.909 42.059 0.111 0.000 1.103 229 L HN 0.137 nan 8.230 nan 0.000 0.468 230 D N 0.955 121.408 120.400 0.089 0.000 2.493 230 D HA -0.094 4.545 4.640 -0.002 0.000 0.240 230 D C 1.429 177.772 176.300 0.071 0.000 1.142 230 D CA 0.218 54.267 54.000 0.083 0.000 0.872 230 D CB 0.871 41.748 40.800 0.128 0.000 1.173 230 D HN 0.111 nan 8.370 nan 0.000 0.467 231 I N 3.045 123.633 120.570 0.029 0.000 2.315 231 I HA -0.279 3.889 4.170 -0.002 0.000 0.251 231 I C 0.987 177.100 176.117 -0.007 0.000 1.125 231 I CA 1.554 62.868 61.300 0.024 0.000 1.392 231 I CB 0.148 38.133 38.000 -0.024 0.000 1.065 231 I HN 0.554 nan 8.210 nan 0.000 0.424 232 D N -1.016 119.319 120.400 -0.108 0.000 2.269 232 D HA -0.046 4.592 4.640 -0.002 0.000 0.220 232 D C 1.646 177.762 176.300 -0.307 0.000 0.962 232 D CA 0.928 54.744 54.000 -0.307 0.000 0.884 232 D CB -0.056 40.381 40.800 -0.604 0.000 1.023 232 D HN 0.483 nan 8.370 nan 0.000 0.484 233 H N 0.029 119.136 119.070 0.061 0.000 2.622 233 H HA 0.272 4.827 4.556 -0.003 0.000 0.269 233 H C 1.271 176.676 175.328 0.128 0.000 0.977 233 H CA 0.081 56.178 56.048 0.081 0.000 1.179 233 H CB 0.676 30.469 29.762 0.051 0.000 1.458 233 H HN -0.010 nan 8.280 nan 0.000 0.531 234 G N 0.733 109.660 108.800 0.211 0.000 2.508 234 G HA2 0.105 4.064 3.960 -0.002 0.000 0.278 234 G HA3 0.105 4.064 3.960 -0.002 0.000 0.278 234 G C 0.281 175.332 174.900 0.251 0.000 1.389 234 G CA -0.166 45.059 45.100 0.208 0.000 1.050 234 G HN 0.260 nan 8.290 nan 0.000 0.522 235 T N -1.824 112.854 114.554 0.207 0.000 4.313 235 T HA 0.167 4.516 4.350 -0.002 0.000 0.272 235 T C 0.006 174.808 174.700 0.171 0.000 1.298 235 T CA -0.499 61.677 62.100 0.126 0.000 1.124 235 T CB -0.776 67.985 68.868 -0.178 0.000 1.352 235 T HN 0.333 nan 8.240 nan 0.000 1.013 236 Y N 4.572 124.936 120.300 0.107 0.000 2.717 236 Y HA 0.212 4.761 4.550 -0.002 0.000 0.330 236 Y C -1.201 174.699 175.900 0.000 0.000 1.217 236 Y CA -1.709 56.412 58.100 0.034 0.000 1.506 236 Y CB 0.914 39.395 38.460 0.036 0.000 1.268 236 Y HN 0.343 nan 8.280 nan 0.000 0.561 237 P HA 0.010 nan 4.420 nan 0.000 0.261 237 P C -0.976 175.890 177.300 -0.724 0.000 1.268 237 P CA 0.431 62.759 63.100 -1.287 0.000 0.833 237 P CB -0.029 30.929 31.700 -1.237 0.000 1.231 238 Y N 1.757 121.925 120.300 -0.221 0.000 2.735 238 Y HA 0.265 4.814 4.550 -0.002 0.000 0.354 238 Y C 1.133 176.997 175.900 -0.060 0.000 1.288 238 Y CA -0.588 57.429 58.100 -0.138 0.000 1.836 238 Y CB -0.427 37.936 38.460 -0.163 0.000 1.920 238 Y HN -0.142 nan 8.280 nan 0.000 0.438 239 V N -3.023 116.910 119.914 0.031 0.000 3.181 239 V HA 0.661 4.779 4.120 -0.002 0.000 0.308 239 V C -0.137 175.981 176.094 0.040 0.000 1.214 239 V CA -0.926 61.415 62.300 0.069 0.000 1.053 239 V CB 1.809 33.695 31.823 0.104 0.000 1.069 239 V HN 0.183 nan 8.190 nan 0.000 0.441 240 T N 0.345 114.925 114.554 0.044 0.000 2.814 240 T HA 0.375 4.723 4.350 -0.002 0.000 0.284 240 T C 1.179 175.882 174.700 0.005 0.000 0.998 240 T CA 0.346 62.462 62.100 0.026 0.000 0.935 240 T CB 1.175 70.060 68.868 0.028 0.000 1.167 240 T HN 1.498 nan 8.240 nan 0.000 0.545 241 S N 0.208 115.904 115.700 -0.007 0.000 2.631 241 S HA 0.293 4.762 4.470 -0.002 0.000 0.217 241 S C 0.456 174.909 174.600 -0.246 0.000 0.958 241 S CA -0.086 58.087 58.200 -0.044 0.000 0.920 241 S CB -0.485 62.758 63.200 0.071 0.000 0.776 241 S HN 0.779 nan 8.310 nan 0.000 0.517 242 S N 0.341 115.894 115.700 -0.245 0.000 2.656 242 S HA 0.493 4.962 4.470 -0.002 0.000 0.273 242 S C -1.248 173.266 174.600 -0.144 0.000 1.168 242 S CA -1.106 56.881 58.200 -0.356 0.000 0.817 242 S CB 0.591 63.430 63.200 -0.602 0.000 1.146 242 S HN 0.144 nan 8.310 nan 0.000 0.475 243 N N 1.134 119.773 118.700 -0.103 0.000 2.518 243 N HA 0.282 5.021 4.740 -0.002 0.000 0.266 243 N C 0.726 176.253 175.510 0.029 0.000 1.196 243 N CA 0.659 53.707 53.050 -0.003 0.000 0.947 243 N CB 1.363 39.869 38.487 0.032 0.000 1.098 243 N HN 0.890 nan 8.380 nan 0.000 0.450 244 T N -3.826 110.764 114.554 0.061 0.000 3.003 244 T HA 0.043 4.391 4.350 -0.002 0.000 0.261 244 T C 0.966 175.733 174.700 0.113 0.000 1.003 244 T CA -0.306 61.832 62.100 0.064 0.000 0.917 244 T CB -0.107 68.788 68.868 0.046 0.000 1.084 244 T HN 0.512 nan 8.240 nan 0.000 0.522 245 T N -0.392 114.235 114.554 0.120 0.000 2.788 245 T HA 0.694 5.043 4.350 -0.002 0.000 0.280 245 T C 1.721 176.501 174.700 0.133 0.000 0.984 245 T CA -0.174 61.987 62.100 0.102 0.000 0.972 245 T CB 1.036 69.941 68.868 0.060 0.000 1.039 245 T HN 0.154 nan 8.240 nan 0.000 0.530 246 A N 0.196 123.049 122.820 0.056 0.000 2.121 246 A HA 0.220 4.539 4.320 -0.002 0.000 0.218 246 A C 2.330 179.843 177.584 -0.118 0.000 1.154 246 A CA 1.210 53.236 52.037 -0.019 0.000 0.679 246 A CB -1.453 17.514 19.000 -0.056 0.000 0.795 246 A HN 1.082 nan 8.150 nan 0.000 0.458 247 G N -0.677 108.087 108.800 -0.060 0.000 2.559 247 G HA2 0.114 4.072 3.960 -0.002 0.000 0.216 247 G HA3 0.114 4.072 3.960 -0.002 0.000 0.216 247 G C 1.228 176.090 174.900 -0.063 0.000 1.126 247 G CA 0.930 45.986 45.100 -0.073 0.000 0.778 247 G HN 0.634 nan 8.290 nan 0.000 0.543 248 G N 0.085 108.884 108.800 -0.001 0.000 2.712 248 G HA2 0.055 4.014 3.960 -0.002 0.000 0.212 248 G HA3 0.055 4.014 3.960 -0.002 0.000 0.212 248 G C 1.564 176.392 174.900 -0.120 0.000 1.142 248 G CA 0.710 45.846 45.100 0.060 0.000 0.789 248 G HN 0.276 nan 8.290 nan 0.000 0.535 249 V N 1.523 121.082 119.914 -0.592 0.000 2.287 249 V HA -0.195 3.923 4.120 -0.002 0.000 0.248 249 V C 3.266 179.034 176.094 -0.543 0.000 1.053 249 V CA 2.156 63.817 62.300 -1.065 0.000 1.027 249 V CB -0.772 30.273 31.823 -1.295 0.000 0.646 249 V HN 0.448 nan 8.190 nan 0.000 0.447 250 A N 0.805 123.408 122.820 -0.362 0.000 1.855 250 A HA -0.222 4.097 4.320 -0.002 0.000 0.215 250 A C 2.516 180.041 177.584 -0.099 0.000 1.191 250 A CA 2.645 54.554 52.037 -0.213 0.000 0.613 250 A CB -1.143 17.756 19.000 -0.169 0.000 0.829 250 A HN 0.624 nan 8.150 nan 0.000 0.442 251 T N -2.801 111.715 114.554 -0.064 0.000 2.867 251 T HA 0.058 4.407 4.350 -0.002 0.000 0.268 251 T C 1.702 176.430 174.700 0.046 0.000 1.057 251 T CA 1.442 63.541 62.100 -0.002 0.000 1.136 251 T CB -0.648 68.226 68.868 0.009 0.000 0.874 251 T HN 0.441 nan 8.240 nan 0.000 0.466 252 G N 0.705 109.550 108.800 0.076 0.000 2.920 252 G HA2 0.180 4.138 3.960 -0.002 0.000 0.208 252 G HA3 0.180 4.138 3.960 -0.002 0.000 0.208 252 G C 1.482 176.495 174.900 0.189 0.000 1.159 252 G CA 0.674 45.879 45.100 0.176 0.000 0.784 252 G HN 0.717 nan 8.290 nan 0.000 0.535 253 S N -2.719 113.053 115.700 0.120 0.000 2.653 253 S HA 0.392 4.861 4.470 -0.002 0.000 0.259 253 S C 1.712 176.380 174.600 0.112 0.000 1.076 253 S CA 1.029 59.329 58.200 0.166 0.000 1.051 253 S CB 0.418 63.792 63.200 0.289 0.000 0.994 253 S HN 1.375 nan 8.310 nan 0.000 0.552 254 G N 1.359 110.195 108.800 0.060 0.000 2.176 254 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.253 254 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.253 254 G C -0.049 174.882 174.900 0.051 0.000 0.979 254 G CA 0.148 45.276 45.100 0.046 0.000 0.641 254 G HN 0.819 nan 8.290 nan 0.000 0.530 255 L N 2.126 123.385 121.223 0.059 0.000 2.525 255 L HA 0.572 4.910 4.340 -0.002 0.000 0.278 255 L C 1.237 178.124 176.870 0.028 0.000 1.218 255 L CA 0.685 55.577 54.840 0.086 0.000 0.878 255 L CB 0.410 42.494 42.059 0.042 0.000 1.127 255 L HN 0.541 nan 8.230 nan 0.000 0.492 256 G N 5.297 114.154 108.800 0.095 0.000 2.340 256 G HA2 0.256 4.215 3.960 -0.002 0.000 0.245 256 G HA3 0.256 4.215 3.960 -0.002 0.000 0.245 256 G C -1.731 173.051 174.900 -0.197 0.000 1.294 256 G CA -0.533 44.529 45.100 -0.063 0.000 0.896 256 G HN 0.758 nan 8.290 nan 0.000 0.522 257 P HA -0.064 nan 4.420 nan 0.000 0.226 257 P C 1.353 178.504 177.300 -0.250 0.000 1.153 257 P CA 0.545 63.521 63.100 -0.206 0.000 0.777 257 P CB 0.347 31.951 31.700 -0.160 0.000 0.794 258 R N -1.235 119.016 120.500 -0.415 0.000 2.316 258 R HA -0.036 4.302 4.340 -0.002 0.000 0.202 258 R C 0.700 176.838 176.300 -0.270 0.000 1.029 258 R CA 0.766 56.627 56.100 -0.398 0.000 1.018 258 R CB -0.341 29.664 30.300 -0.491 0.000 0.888 258 R HN 0.301 nan 8.270 nan 0.000 0.471 259 Y N -0.596 119.685 120.300 -0.031 0.000 2.658 259 Y HA 0.171 4.719 4.550 -0.003 0.000 0.276 259 Y C 0.356 176.249 175.900 -0.011 0.000 1.167 259 Y CA -1.046 57.053 58.100 -0.002 0.000 1.230 259 Y CB 0.358 38.834 38.460 0.026 0.000 1.144 259 Y HN -0.289 nan 8.280 nan 0.000 0.529 260 V N 2.098 122.033 119.914 0.035 0.000 2.287 260 V HA 0.026 4.144 4.120 -0.002 0.000 0.246 260 V C 0.495 176.601 176.094 0.019 0.000 1.165 260 V CA 0.004 62.290 62.300 -0.024 0.000 1.088 260 V CB 0.018 31.767 31.823 -0.124 0.000 1.242 260 V HN 0.311 nan 8.190 nan 0.000 0.497 261 D N 2.018 122.468 120.400 0.083 0.000 2.110 261 D HA -0.032 4.606 4.640 -0.002 0.000 0.202 261 D C 0.339 176.693 176.300 0.090 0.000 0.975 261 D CA 1.482 55.536 54.000 0.091 0.000 0.839 261 D CB 0.313 41.185 40.800 0.121 0.000 0.996 261 D HN 0.556 nan 8.370 nan 0.000 0.464 262 Y N 0.387 120.655 120.300 -0.053 0.000 2.421 262 Y HA 0.398 4.946 4.550 -0.003 0.000 0.339 262 Y C -1.434 174.410 175.900 -0.094 0.000 0.996 262 Y CA -0.838 57.208 58.100 -0.090 0.000 1.046 262 Y CB 1.724 40.106 38.460 -0.130 0.000 1.226 262 Y HN -0.379 nan 8.280 nan 0.000 0.445 263 V N 7.653 127.442 119.914 -0.208 0.000 2.357 263 V HA 0.305 4.423 4.120 -0.002 0.000 0.284 263 V C -0.799 175.207 176.094 -0.147 0.000 1.018 263 V CA -0.705 61.532 62.300 -0.105 0.000 0.841 263 V CB 1.212 32.948 31.823 -0.145 0.000 0.991 263 V HN 0.614 nan 8.190 nan 0.000 0.437 264 L N 5.331 126.628 121.223 0.124 0.000 2.262 264 L HA 0.785 5.124 4.340 -0.002 0.000 0.288 264 L C 0.672 177.595 176.870 0.088 0.000 1.035 264 L CA 0.271 55.219 54.840 0.180 0.000 0.820 264 L CB 0.960 43.174 42.059 0.257 0.000 1.204 264 L HN 0.672 nan 8.230 nan 0.000 0.424 265 G N 6.475 115.301 108.800 0.043 0.000 2.333 265 G HA2 0.436 4.394 3.960 -0.002 0.000 0.290 265 G HA3 0.436 4.394 3.960 -0.002 0.000 0.290 265 G C -0.287 174.758 174.900 0.242 0.000 1.150 265 G CA -0.571 44.603 45.100 0.124 0.000 0.895 265 G HN 0.499 nan 8.290 nan 0.000 0.444 266 I N 2.870 123.534 120.570 0.156 0.000 2.396 266 I HA 0.182 4.350 4.170 -0.002 0.000 0.289 266 I C 0.072 176.246 176.117 0.094 0.000 1.056 266 I CA -0.582 60.789 61.300 0.118 0.000 1.365 266 I CB 0.978 39.011 38.000 0.055 0.000 1.407 266 I HN 0.098 nan 8.210 nan 0.000 0.509 267 V N 7.811 127.758 119.914 0.056 0.000 2.409 267 V HA 0.321 4.440 4.120 -0.002 0.000 0.290 267 V C 0.096 176.152 176.094 -0.064 0.000 1.017 267 V CA -0.811 61.456 62.300 -0.055 0.000 0.841 267 V CB 1.694 33.344 31.823 -0.289 0.000 1.003 267 V HN 0.830 nan 8.190 nan 0.000 0.426 268 K N 4.906 125.258 120.400 -0.079 0.000 2.295 268 K HA 0.501 4.820 4.320 -0.002 0.000 0.270 268 K C 1.257 177.816 176.600 -0.069 0.000 1.011 268 K CA 0.568 56.778 56.287 -0.129 0.000 0.953 268 K CB 1.504 33.829 32.500 -0.292 0.000 0.956 268 K HN 0.827 nan 8.250 nan 0.000 0.477 269 A N 3.851 126.696 122.820 0.042 0.000 2.125 269 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 269 A C -0.047 177.801 177.584 0.441 0.000 1.156 269 A CA 1.087 53.310 52.037 0.310 0.000 0.671 269 A CB -0.653 18.609 19.000 0.437 0.000 0.794 269 A HN 0.729 nan 8.150 nan 0.000 0.459 270 Y N -4.266 116.196 120.300 0.270 0.000 2.677 270 Y HA 0.749 5.298 4.550 -0.002 0.000 0.334 270 Y C -0.233 175.831 175.900 0.273 0.000 1.154 270 Y CA -1.364 56.911 58.100 0.292 0.000 1.070 270 Y CB 0.492 39.074 38.460 0.204 0.000 1.294 270 Y HN -0.183 nan 8.280 nan 0.000 0.475 271 S N 0.858 116.814 115.700 0.427 0.000 2.578 271 S HA 0.706 5.175 4.470 -0.002 0.000 0.283 271 S C -0.543 174.317 174.600 0.433 0.000 1.195 271 S CA -0.403 58.057 58.200 0.434 0.000 1.050 271 S CB 1.206 64.862 63.200 0.761 0.000 1.012 271 S HN 0.838 nan 8.310 nan 0.000 0.511 272 T N 0.575 115.253 114.554 0.205 0.000 2.906 272 T HA 0.719 5.068 4.350 -0.002 0.000 0.295 272 T C -0.860 173.698 174.700 -0.237 0.000 1.061 272 T CA -1.098 61.051 62.100 0.081 0.000 1.000 272 T CB 1.359 70.287 68.868 0.100 0.000 1.103 272 T HN 0.515 nan 8.240 nan 0.000 0.486 273 R N 0.700 120.965 120.500 -0.391 0.000 2.725 273 R HA 0.687 5.025 4.340 -0.002 0.000 0.277 273 R C -1.433 174.760 176.300 -0.178 0.000 0.987 273 R CA -0.967 54.881 56.100 -0.419 0.000 0.901 273 R CB 2.769 32.569 30.300 -0.833 0.000 1.207 273 R HN 0.546 nan 8.270 nan 0.000 0.463 274 V N 2.166 122.012 119.914 -0.114 0.000 2.435 274 V HA 0.595 4.713 4.120 -0.002 0.000 0.290 274 V C 0.754 176.803 176.094 -0.074 0.000 1.030 274 V CA 0.099 62.363 62.300 -0.060 0.000 0.881 274 V CB 1.038 32.851 31.823 -0.017 0.000 0.983 274 V HN 1.071 nan 8.190 nan 0.000 0.445 275 G N 4.002 112.765 108.800 -0.063 0.000 2.750 275 G HA2 0.173 4.131 3.960 -0.002 0.000 0.228 275 G HA3 0.173 4.131 3.960 -0.002 0.000 0.228 275 G C 0.096 174.921 174.900 -0.126 0.000 1.367 275 G CA -0.152 44.910 45.100 -0.063 0.000 0.871 275 G HN 1.616 nan 8.290 nan 0.000 0.560 276 A N -0.638 122.110 122.820 -0.120 0.000 2.332 276 A HA 1.039 5.357 4.320 -0.002 0.000 0.258 276 A C 1.196 178.453 177.584 -0.545 0.000 1.087 276 A CA 1.347 53.221 52.037 -0.272 0.000 0.802 276 A CB 0.762 19.657 19.000 -0.174 0.000 1.042 276 A HN 2.923 nan 8.150 nan 0.000 0.489 277 G N 0.195 108.471 108.800 -0.874 0.000 2.347 277 G HA2 0.371 4.330 3.960 -0.002 0.000 0.321 277 G HA3 0.371 4.330 3.960 -0.002 0.000 0.321 277 G C -3.472 171.010 174.900 -0.696 0.000 1.412 277 G CA -0.567 43.852 45.100 -1.135 0.000 0.990 277 G HN 0.697 nan 8.290 nan 0.000 0.637 278 P HA 0.503 nan 4.420 nan 0.000 0.271 278 P C -0.972 176.074 177.300 -0.423 0.000 1.216 278 P CA -0.072 62.764 63.100 -0.440 0.000 0.776 278 P CB 0.651 32.021 31.700 -0.550 0.000 0.881 279 F N 4.999 124.725 119.950 -0.374 0.000 3.159 279 F HA 0.303 4.828 4.527 -0.003 0.000 0.394 279 F C -2.238 173.495 175.800 -0.111 0.000 1.214 279 F CA -2.953 54.814 58.000 -0.388 0.000 1.241 279 F CB 0.544 39.255 39.000 -0.482 0.000 2.238 279 F HN 0.094 nan 8.300 nan 0.000 0.658 280 P HA -0.139 nan 4.420 nan 0.000 0.216 280 P C 1.479 178.811 177.300 0.053 0.000 1.153 280 P CA 2.119 65.277 63.100 0.096 0.000 0.858 280 P CB 0.119 31.835 31.700 0.027 0.000 0.789 281 T N -4.135 110.494 114.554 0.126 0.000 3.188 281 T HA 0.094 4.443 4.350 -0.002 0.000 0.250 281 T C 0.518 175.039 174.700 -0.298 0.000 1.077 281 T CA -0.406 61.792 62.100 0.163 0.000 0.967 281 T CB -0.781 68.382 68.868 0.493 0.000 1.006 281 T HN 0.103 nan 8.240 nan 0.000 0.552 282 E N 1.300 120.973 120.200 -0.879 0.000 2.502 282 E HA 0.125 4.474 4.350 -0.002 0.000 0.261 282 E C -0.816 175.517 176.600 -0.445 0.000 0.974 282 E CA 0.019 55.777 56.400 -1.070 0.000 0.936 282 E CB 0.267 29.459 29.700 -0.848 0.000 0.926 282 E HN 0.497 nan 8.360 nan 0.000 0.459 283 L N 5.197 126.186 121.223 -0.389 0.000 2.318 283 L HA 0.290 4.629 4.340 -0.002 0.000 0.277 283 L C -0.361 176.390 176.870 -0.197 0.000 1.008 283 L CA -0.368 54.313 54.840 -0.266 0.000 0.846 283 L CB 1.085 42.923 42.059 -0.367 0.000 1.220 283 L HN 0.557 nan 8.230 nan 0.000 0.423 284 N N 2.549 121.164 118.700 -0.142 0.000 3.209 284 N HA 0.114 4.852 4.740 -0.002 0.000 0.309 284 N C -0.984 174.478 175.510 -0.079 0.000 1.384 284 N CA -0.340 52.651 53.050 -0.099 0.000 1.173 284 N CB 0.300 38.739 38.487 -0.080 0.000 1.460 284 N HN 0.621 nan 8.380 nan 0.000 0.534 285 D N -2.324 118.020 120.400 -0.092 0.000 2.895 285 D HA 0.150 4.789 4.640 -0.002 0.000 0.320 285 D C 0.477 176.729 176.300 -0.079 0.000 1.249 285 D CA -0.575 53.381 54.000 -0.074 0.000 0.997 285 D CB 0.272 41.031 40.800 -0.068 0.000 1.430 285 D HN -0.204 nan 8.370 nan 0.000 0.558 286 E N -0.706 119.453 120.200 -0.067 0.000 2.204 286 E HA -0.029 4.320 4.350 -0.002 0.000 0.194 286 E C 1.601 178.159 176.600 -0.071 0.000 0.989 286 E CA 1.785 58.151 56.400 -0.055 0.000 0.824 286 E CB -0.332 29.338 29.700 -0.050 0.000 0.756 286 E HN 0.515 nan 8.360 nan 0.000 0.477 287 T N -0.114 114.361 114.554 -0.132 0.000 2.746 287 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 287 T C 1.985 176.559 174.700 -0.210 0.000 1.039 287 T CA 1.262 63.240 62.100 -0.203 0.000 1.142 287 T CB -0.646 68.031 68.868 -0.317 0.000 0.866 287 T HN 0.408 nan 8.240 nan 0.000 0.444 288 G N 1.126 109.790 108.800 -0.227 0.000 2.418 288 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 288 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 288 G C 1.543 176.351 174.900 -0.153 0.000 1.158 288 G CA 0.978 45.948 45.100 -0.218 0.000 0.771 288 G HN 0.425 nan 8.290 nan 0.000 0.545 289 E N 0.045 120.191 120.200 -0.090 0.000 2.106 289 E HA -0.060 4.288 4.350 -0.002 0.000 0.192 289 E C 1.941 178.507 176.600 -0.057 0.000 0.984 289 E CA 0.407 56.772 56.400 -0.059 0.000 0.806 289 E CB -0.497 29.199 29.700 -0.006 0.000 0.750 289 E HN 0.373 nan 8.360 nan 0.000 0.458 290 F N 0.594 120.437 119.950 -0.178 0.000 2.069 290 F HA -0.166 4.359 4.527 -0.003 0.000 0.298 290 F C 1.835 177.479 175.800 -0.260 0.000 1.113 290 F CA 1.554 59.441 58.000 -0.189 0.000 1.214 290 F CB -0.255 38.630 39.000 -0.192 0.000 0.978 290 F HN 0.027 nan 8.300 nan 0.000 0.474 291 L N 0.043 121.119 121.223 -0.244 0.000 2.042 291 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 291 L C 2.720 179.295 176.870 -0.492 0.000 1.076 291 L CA 1.768 56.295 54.840 -0.521 0.000 0.749 291 L CB -0.783 40.925 42.059 -0.584 0.000 0.893 291 L HN 0.142 nan 8.230 nan 0.000 0.432 292 R N 0.726 121.004 120.500 -0.371 0.000 2.081 292 R HA -0.220 4.118 4.340 -0.002 0.000 0.235 292 R C 2.392 178.370 176.300 -0.537 0.000 1.131 292 R CA 1.813 57.646 56.100 -0.445 0.000 0.960 292 R CB -0.088 29.929 30.300 -0.472 0.000 0.856 292 R HN 0.235 nan 8.270 nan 0.000 0.436 293 K N -0.160 120.019 120.400 -0.369 0.000 2.001 293 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 293 K C 2.065 178.520 176.600 -0.242 0.000 1.048 293 K CA 1.380 57.562 56.287 -0.175 0.000 0.932 293 K CB 0.077 32.526 32.500 -0.085 0.000 0.715 293 K HN 0.172 nan 8.250 nan 0.000 0.437 294 Q N -0.537 118.992 119.800 -0.452 0.000 2.224 294 Q HA -0.052 4.286 4.340 -0.002 0.000 0.203 294 Q C 1.866 177.712 176.000 -0.256 0.000 0.970 294 Q CA 1.494 57.029 55.803 -0.447 0.000 0.865 294 Q CB 0.086 28.358 28.738 -0.778 0.000 0.922 294 Q HN 0.515 nan 8.270 nan 0.000 0.445 295 G N 0.295 108.953 108.800 -0.236 0.000 3.088 295 G HA2 -0.004 3.954 3.960 -0.002 0.000 0.217 295 G HA3 -0.004 3.954 3.960 -0.002 0.000 0.217 295 G C -0.088 174.809 174.900 -0.005 0.000 1.159 295 G CA -0.326 44.752 45.100 -0.036 0.000 0.760 295 G HN 0.439 nan 8.290 nan 0.000 0.550 296 N N 0.680 119.341 118.700 -0.064 0.000 2.696 296 N HA -0.130 4.608 4.740 -0.002 0.000 0.256 296 N C 0.221 175.721 175.510 -0.016 0.000 1.031 296 N CA 0.567 53.621 53.050 0.006 0.000 0.730 296 N CB -0.195 38.325 38.487 0.055 0.000 0.894 296 N HN 0.295 nan 8.380 nan 0.000 0.544 297 E N -0.421 119.670 120.200 -0.182 0.000 2.437 297 E HA 0.051 4.399 4.350 -0.002 0.000 0.195 297 E C 0.228 176.718 176.600 -0.183 0.000 1.029 297 E CA 0.031 56.346 56.400 -0.142 0.000 0.948 297 E CB 0.071 29.707 29.700 -0.106 0.000 1.082 297 E HN 0.617 nan 8.360 nan 0.000 0.456 298 Y N 0.762 121.071 120.300 0.015 0.000 2.561 298 Y HA 0.104 4.653 4.550 -0.002 0.000 0.291 298 Y C 1.726 177.634 175.900 0.014 0.000 1.141 298 Y CA 0.606 58.710 58.100 0.007 0.000 1.303 298 Y CB -0.011 38.446 38.460 -0.004 0.000 1.015 298 Y HN 0.152 nan 8.280 nan 0.000 0.547 299 G N 0.444 109.329 108.800 0.142 0.000 2.697 299 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.240 299 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.240 299 G C 0.716 175.676 174.900 0.100 0.000 1.346 299 G CA -0.020 45.140 45.100 0.101 0.000 0.887 299 G HN 0.616 nan 8.290 nan 0.000 0.569 300 A N -1.861 121.002 122.820 0.071 0.000 2.419 300 A HA 0.719 5.038 4.320 -0.002 0.000 0.233 300 A C 1.023 178.629 177.584 0.036 0.000 1.217 300 A CA 2.057 54.128 52.037 0.056 0.000 0.944 300 A CB 0.580 19.616 19.000 0.059 0.000 1.025 300 A HN 2.074 nan 8.150 nan 0.000 0.524 301 T N -1.076 113.498 114.554 0.033 0.000 2.802 301 T HA 0.418 4.766 4.350 -0.002 0.000 0.311 301 T C -0.799 173.912 174.700 0.019 0.000 1.405 301 T CA -0.103 62.008 62.100 0.018 0.000 1.016 301 T CB 1.086 69.958 68.868 0.007 0.000 1.352 301 T HN 0.057 nan 8.240 nan 0.000 0.498 302 T N 2.174 116.734 114.554 0.010 0.000 2.849 302 T HA 0.374 4.722 4.350 -0.002 0.000 0.289 302 T C 1.500 176.206 174.700 0.010 0.000 1.010 302 T CA 1.369 63.474 62.100 0.009 0.000 1.161 302 T CB -0.218 68.651 68.868 0.002 0.000 0.989 302 T HN 1.493 nan 8.240 nan 0.000 0.523 303 G N 3.273 112.082 108.800 0.014 0.000 2.179 303 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.260 303 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.260 303 G C 0.783 175.690 174.900 0.012 0.000 0.977 303 G CA -0.144 44.962 45.100 0.010 0.000 0.641 303 G HN 0.662 nan 8.290 nan 0.000 0.533 304 R N 0.317 120.830 120.500 0.022 0.000 2.546 304 R HA 0.299 4.638 4.340 -0.002 0.000 0.320 304 R C 0.806 177.131 176.300 0.041 0.000 1.021 304 R CA 0.377 56.492 56.100 0.025 0.000 1.088 304 R CB 0.599 30.914 30.300 0.026 0.000 1.278 304 R HN 0.373 nan 8.270 nan 0.000 0.557 305 S N 1.614 117.345 115.700 0.053 0.000 2.510 305 S HA 0.170 4.638 4.470 -0.002 0.000 0.279 305 S C 0.160 174.770 174.600 0.018 0.000 1.284 305 S CA -0.476 57.762 58.200 0.062 0.000 1.059 305 S CB 0.374 63.636 63.200 0.104 0.000 0.901 305 S HN 0.094 nan 8.310 nan 0.000 0.491 306 R N 3.618 124.116 120.500 -0.002 0.000 2.442 306 R HA 0.221 4.560 4.340 -0.002 0.000 0.291 306 R C 0.535 176.844 176.300 0.014 0.000 1.069 306 R CA 0.108 56.210 56.100 0.003 0.000 1.022 306 R CB 0.203 30.513 30.300 0.017 0.000 0.976 306 R HN 0.611 nan 8.270 nan 0.000 0.443 307 R N 1.299 121.828 120.500 0.049 0.000 2.590 307 R HA 0.110 4.448 4.340 -0.002 0.000 0.274 307 R C 0.129 176.594 176.300 0.276 0.000 1.061 307 R CA 0.386 56.568 56.100 0.137 0.000 1.081 307 R CB 0.438 30.868 30.300 0.218 0.000 0.984 307 R HN 0.751 nan 8.270 nan 0.000 0.448 308 T N -1.178 113.491 114.554 0.192 0.000 2.924 308 T HA 0.818 5.166 4.350 -0.002 0.000 0.291 308 T C 0.132 174.861 174.700 0.049 0.000 1.045 308 T CA -0.710 61.521 62.100 0.218 0.000 1.015 308 T CB 2.484 71.369 68.868 0.028 0.000 1.103 308 T HN 0.698 nan 8.240 nan 0.000 0.496 309 G N -0.518 108.375 108.800 0.154 0.000 2.506 309 G HA2 0.484 4.443 3.960 -0.002 0.000 0.292 309 G HA3 0.484 4.443 3.960 -0.002 0.000 0.292 309 G C -1.763 173.231 174.900 0.155 0.000 1.425 309 G CA -1.275 43.775 45.100 -0.084 0.000 0.788 309 G HN 0.782 nan 8.290 nan 0.000 0.490 310 W N -0.550 120.895 121.300 0.242 0.000 2.112 310 W HA 0.467 5.126 4.660 -0.003 0.000 0.349 310 W C 0.816 177.580 176.519 0.408 0.000 1.289 310 W CA -0.546 56.981 57.345 0.304 0.000 1.256 310 W CB 0.615 30.226 29.460 0.252 0.000 1.148 310 W HN 0.408 nan 8.180 nan 0.000 0.590 311 L N 3.176 124.810 121.223 0.685 0.000 2.540 311 L HA -0.022 4.317 4.340 -0.002 0.000 0.276 311 L C -0.122 177.014 176.870 0.442 0.000 1.212 311 L CA 0.680 55.807 54.840 0.478 0.000 0.893 311 L CB -0.125 42.164 42.059 0.385 0.000 1.138 311 L HN 0.269 nan 8.230 nan 0.000 0.491 312 D N 5.222 125.857 120.400 0.392 0.000 2.460 312 D HA 0.150 4.789 4.640 -0.002 0.000 0.232 312 D C 1.028 177.451 176.300 0.205 0.000 1.079 312 D CA -0.401 53.831 54.000 0.386 0.000 0.864 312 D CB 0.617 41.764 40.800 0.579 0.000 1.048 312 D HN 0.450 nan 8.370 nan 0.000 0.523 313 I N 3.193 123.838 120.570 0.125 0.000 2.546 313 I HA -0.167 4.002 4.170 -0.002 0.000 0.255 313 I C 2.280 178.391 176.117 -0.010 0.000 1.163 313 I CA 0.506 61.827 61.300 0.036 0.000 1.457 313 I CB -0.527 37.477 38.000 0.008 0.000 1.092 313 I HN 0.301 nan 8.210 nan 0.000 0.434 314 V N 1.610 121.480 119.914 -0.074 0.000 2.255 314 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 314 V C 2.855 178.908 176.094 -0.069 0.000 1.051 314 V CA 2.010 64.172 62.300 -0.229 0.000 1.018 314 V CB -1.222 30.138 31.823 -0.772 0.000 0.641 314 V HN 0.454 nan 8.190 nan 0.000 0.445 315 A N -0.397 122.480 122.820 0.095 0.000 1.898 315 A HA -0.130 4.188 4.320 -0.002 0.000 0.216 315 A C 2.381 179.971 177.584 0.010 0.000 1.181 315 A CA 1.886 54.013 52.037 0.150 0.000 0.620 315 A CB -0.667 18.470 19.000 0.228 0.000 0.819 315 A HN 0.329 nan 8.150 nan 0.000 0.442 316 V N 0.059 119.976 119.914 0.006 0.000 2.407 316 V HA -0.277 3.841 4.120 -0.002 0.000 0.248 316 V C 2.603 178.730 176.094 0.054 0.000 1.055 316 V CA 2.223 64.533 62.300 0.016 0.000 1.049 316 V CB -0.839 30.992 31.823 0.013 0.000 0.662 316 V HN 0.529 nan 8.190 nan 0.000 0.455 317 R N -0.291 120.227 120.500 0.029 0.000 2.105 317 R HA -0.223 4.115 4.340 -0.002 0.000 0.239 317 R C 2.492 178.790 176.300 -0.003 0.000 1.135 317 R CA 1.724 57.832 56.100 0.013 0.000 0.967 317 R CB -0.385 29.902 30.300 -0.022 0.000 0.861 317 R HN 0.300 nan 8.270 nan 0.000 0.442 318 R N 0.916 121.417 120.500 0.001 0.000 2.081 318 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 318 R C 1.961 178.252 176.300 -0.014 0.000 1.131 318 R CA 1.850 57.954 56.100 0.006 0.000 0.960 318 R CB -0.604 29.732 30.300 0.059 0.000 0.856 318 R HN 0.250 nan 8.270 nan 0.000 0.436 319 A N -0.420 122.391 122.820 -0.015 0.000 1.930 319 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 319 A C 2.308 179.871 177.584 -0.035 0.000 1.175 319 A CA 1.516 53.538 52.037 -0.025 0.000 0.627 319 A CB -0.616 18.371 19.000 -0.021 0.000 0.815 319 A HN 0.176 nan 8.150 nan 0.000 0.443 320 V N 0.142 120.043 119.914 -0.021 0.000 2.287 320 V HA -0.353 3.766 4.120 -0.002 0.000 0.248 320 V C 2.744 178.777 176.094 -0.102 0.000 1.053 320 V CA 2.488 64.738 62.300 -0.084 0.000 1.027 320 V CB -0.797 30.990 31.823 -0.059 0.000 0.646 320 V HN 0.805 nan 8.190 nan 0.000 0.447 321 Q N 0.189 119.942 119.800 -0.078 0.000 1.990 321 Q HA -0.190 4.149 4.340 -0.002 0.000 0.200 321 Q C 2.256 178.189 176.000 -0.111 0.000 0.980 321 Q CA 2.559 58.309 55.803 -0.088 0.000 0.832 321 Q CB -0.226 28.470 28.738 -0.070 0.000 0.897 321 Q HN 0.813 nan 8.270 nan 0.000 0.427 322 I N -2.345 118.153 120.570 -0.120 0.000 2.676 322 I HA -0.081 4.088 4.170 -0.002 0.000 0.259 322 I C 0.733 176.767 176.117 -0.139 0.000 1.194 322 I CA 1.388 62.585 61.300 -0.172 0.000 1.473 322 I CB -0.299 37.552 38.000 -0.248 0.000 1.096 322 I HN 0.110 nan 8.210 nan 0.000 0.443 323 N N 1.177 119.811 118.700 -0.110 0.000 2.299 323 N HA -0.007 4.731 4.740 -0.002 0.000 0.187 323 N C 0.221 175.654 175.510 -0.129 0.000 1.099 323 N CA 0.680 53.669 53.050 -0.102 0.000 0.867 323 N CB 0.349 38.788 38.487 -0.080 0.000 0.974 323 N HN 0.475 nan 8.380 nan 0.000 0.477 324 S N 0.220 115.837 115.700 -0.138 0.000 3.447 324 S HA -0.226 4.243 4.470 -0.002 0.000 0.371 324 S C 0.110 174.584 174.600 -0.210 0.000 0.951 324 S CA 0.083 58.189 58.200 -0.157 0.000 1.269 324 S CB -2.481 60.635 63.200 -0.140 0.000 0.919 324 S HN 0.285 nan 8.310 nan 0.000 0.516 325 L N 0.915 121.992 121.223 -0.244 0.000 2.514 325 L HA 0.105 4.443 4.340 -0.002 0.000 0.280 325 L C 1.674 178.291 176.870 -0.422 0.000 1.223 325 L CA 0.163 54.794 54.840 -0.347 0.000 0.864 325 L CB 0.326 42.117 42.059 -0.447 0.000 1.118 325 L HN 0.516 nan 8.230 nan 0.000 0.494 326 S N 0.836 116.193 115.700 -0.572 0.000 2.441 326 S HA 0.224 4.692 4.470 -0.002 0.000 0.224 326 S C 0.541 174.759 174.600 -0.636 0.000 1.043 326 S CA 0.527 58.286 58.200 -0.735 0.000 0.948 326 S CB 0.613 62.983 63.200 -1.385 0.000 0.810 326 S HN 0.899 nan 8.310 nan 0.000 0.504 327 G N 0.079 108.530 108.800 -0.581 0.000 2.601 327 G HA2 0.564 4.522 3.960 -0.002 0.000 0.291 327 G HA3 0.564 4.522 3.960 -0.002 0.000 0.291 327 G C -1.846 172.918 174.900 -0.227 0.000 1.456 327 G CA -0.772 44.166 45.100 -0.270 0.000 0.804 327 G HN 0.075 nan 8.290 nan 0.000 0.499 328 F N -0.235 119.737 119.950 0.037 0.000 2.470 328 F HA 0.636 5.162 4.527 -0.002 0.000 0.329 328 F C 0.580 176.418 175.800 0.062 0.000 1.072 328 F CA -0.990 57.034 58.000 0.039 0.000 0.989 328 F CB 2.160 41.172 39.000 0.019 0.000 1.193 328 F HN 0.519 nan 8.300 nan 0.000 0.481 329 C N 5.822 125.292 119.300 0.284 0.000 2.281 329 C HA 0.647 5.105 4.460 -0.002 0.000 0.323 329 C C -0.115 174.953 174.990 0.130 0.000 1.270 329 C CA -0.940 58.181 59.018 0.172 0.000 1.559 329 C CB -0.596 27.217 27.740 0.121 0.000 2.239 329 C HN 0.861 nan 8.230 nan 0.000 0.488 330 M N 7.223 126.881 119.600 0.096 0.000 2.146 330 M HA 0.422 4.901 4.480 -0.002 0.000 0.357 330 M C 0.430 176.776 176.300 0.076 0.000 1.261 330 M CA 0.352 55.685 55.300 0.055 0.000 1.106 330 M CB 1.005 33.637 32.600 0.053 0.000 1.612 330 M HN 0.901 nan 8.290 nan 0.000 0.470 331 T N 1.434 116.026 114.554 0.063 0.000 2.952 331 T HA 0.483 4.832 4.350 -0.002 0.000 0.286 331 T C 0.017 174.782 174.700 0.109 0.000 1.024 331 T CA -0.888 61.256 62.100 0.073 0.000 1.029 331 T CB 1.366 70.257 68.868 0.040 0.000 1.094 331 T HN 0.837 nan 8.240 nan 0.000 0.515 332 K N -0.075 120.409 120.400 0.139 0.000 3.016 332 K HA -0.171 4.148 4.320 -0.002 0.000 0.262 332 K C 0.769 177.546 176.600 0.294 0.000 1.043 332 K CA 0.412 56.829 56.287 0.217 0.000 0.761 332 K CB -1.450 31.194 32.500 0.241 0.000 1.230 332 K HN 0.547 nan 8.250 nan 0.000 0.485 333 L N 2.035 123.413 121.223 0.259 0.000 2.079 333 L HA -0.192 4.146 4.340 -0.002 0.000 0.210 333 L C 2.272 179.366 176.870 0.373 0.000 1.081 333 L CA 2.552 57.581 54.840 0.314 0.000 0.752 333 L CB -0.323 41.871 42.059 0.224 0.000 0.896 333 L HN 0.390 nan 8.230 nan 0.000 0.433 334 D N -1.285 119.308 120.400 0.322 0.000 2.221 334 D HA -0.187 4.451 4.640 -0.002 0.000 0.204 334 D C 1.931 178.386 176.300 0.257 0.000 0.982 334 D CA 1.478 55.684 54.000 0.345 0.000 0.857 334 D CB -0.691 40.359 40.800 0.416 0.000 0.934 334 D HN 0.338 nan 8.370 nan 0.000 0.475 335 V N 1.141 121.185 119.914 0.216 0.000 2.490 335 V HA -0.205 3.913 4.120 -0.002 0.000 0.250 335 V C 2.610 178.740 176.094 0.059 0.000 1.061 335 V CA 1.095 63.428 62.300 0.055 0.000 1.064 335 V CB -0.499 31.347 31.823 0.038 0.000 0.670 335 V HN 0.258 nan 8.190 nan 0.000 0.461 336 L N -0.731 120.588 121.223 0.160 0.000 2.554 336 L HA 0.070 4.408 4.340 -0.002 0.000 0.226 336 L C 0.376 177.155 176.870 -0.152 0.000 1.137 336 L CA -0.026 54.830 54.840 0.026 0.000 0.863 336 L CB -0.524 41.501 42.059 -0.057 0.000 0.985 336 L HN 0.282 nan 8.230 nan 0.000 0.451 337 D N 1.167 121.612 120.400 0.075 0.000 2.533 337 D HA 0.197 4.835 4.640 -0.002 0.000 0.236 337 D C 1.278 177.550 176.300 -0.046 0.000 1.137 337 D CA 1.450 55.474 54.000 0.040 0.000 0.867 337 D CB 1.030 41.978 40.800 0.247 0.000 1.170 337 D HN 0.290 nan 8.370 nan 0.000 0.474 338 G N 1.829 110.506 108.800 -0.205 0.000 2.268 338 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.240 338 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.240 338 G C 0.468 175.202 174.900 -0.276 0.000 1.010 338 G CA -0.199 44.812 45.100 -0.148 0.000 0.618 338 G HN 0.495 nan 8.290 nan 0.000 0.516 339 L N 1.097 122.087 121.223 -0.389 0.000 2.540 339 L HA 0.169 4.507 4.340 -0.002 0.000 0.276 339 L C 1.965 178.642 176.870 -0.321 0.000 1.212 339 L CA 0.631 55.231 54.840 -0.399 0.000 0.893 339 L CB 0.754 42.603 42.059 -0.350 0.000 1.138 339 L HN 0.294 nan 8.230 nan 0.000 0.491 340 K N 2.297 122.555 120.400 -0.236 0.000 2.097 340 K HA -0.047 4.271 4.320 -0.002 0.000 0.206 340 K C 0.071 176.577 176.600 -0.156 0.000 1.049 340 K CA 1.266 57.453 56.287 -0.166 0.000 0.933 340 K CB 0.320 32.745 32.500 -0.125 0.000 0.717 340 K HN 0.636 nan 8.250 nan 0.000 0.442 341 E N -0.082 120.019 120.200 -0.165 0.000 2.367 341 E HA 0.257 4.606 4.350 -0.002 0.000 0.273 341 E C -1.494 174.973 176.600 -0.223 0.000 0.903 341 E CA -0.899 55.396 56.400 -0.175 0.000 0.764 341 E CB 2.544 32.152 29.700 -0.154 0.000 1.252 341 E HN 0.045 nan 8.360 nan 0.000 0.446 342 V N -1.498 118.237 119.914 -0.299 0.000 2.960 342 V HA 0.689 4.808 4.120 -0.002 0.000 0.315 342 V C -0.917 174.785 176.094 -0.653 0.000 1.087 342 V CA -0.845 61.183 62.300 -0.454 0.000 0.982 342 V CB 1.877 33.526 31.823 -0.290 0.000 1.039 342 V HN 0.563 nan 8.190 nan 0.000 0.437 343 K N 2.842 122.514 120.400 -1.213 0.000 2.375 343 K HA 0.761 5.080 4.320 -0.002 0.000 0.249 343 K C -1.595 174.828 176.600 -0.294 0.000 0.942 343 K CA -0.689 55.026 56.287 -0.953 0.000 0.806 343 K CB 2.638 34.035 32.500 -1.839 0.000 1.227 343 K HN 0.650 nan 8.250 nan 0.000 0.430 344 L N 1.589 122.815 121.223 0.005 0.000 2.341 344 L HA 0.395 4.733 4.340 -0.002 0.000 0.278 344 L C -0.473 176.578 176.870 0.302 0.000 1.005 344 L CA -1.065 53.885 54.840 0.184 0.000 0.818 344 L CB 1.911 44.021 42.059 0.085 0.000 1.259 344 L HN 0.712 nan 8.230 nan 0.000 0.418 345 C N 4.314 123.818 119.300 0.340 0.000 2.373 345 C HA 0.359 4.818 4.460 -0.002 0.000 0.354 345 C C 1.476 176.508 174.990 0.070 0.000 1.249 345 C CA -0.395 58.719 59.018 0.160 0.000 1.784 345 C CB -0.225 27.632 27.740 0.195 0.000 2.408 345 C HN 0.712 nan 8.230 nan 0.000 0.542 346 V N 4.270 124.187 119.914 0.005 0.000 3.643 346 V HA 0.588 4.707 4.120 -0.002 0.000 0.280 346 V C 0.775 176.816 176.094 -0.089 0.000 1.351 346 V CA 0.764 63.045 62.300 -0.033 0.000 1.073 346 V CB -0.495 31.322 31.823 -0.011 0.000 0.863 346 V HN 1.072 nan 8.190 nan 0.000 0.436 347 G N -1.068 107.675 108.800 -0.094 0.000 2.677 347 G HA2 0.579 4.538 3.960 -0.002 0.000 0.291 347 G HA3 0.579 4.538 3.960 -0.002 0.000 0.291 347 G C -2.282 172.638 174.900 0.033 0.000 1.435 347 G CA -0.635 44.399 45.100 -0.110 0.000 0.826 347 G HN -0.014 nan 8.290 nan 0.000 0.491 348 Y N 0.170 120.435 120.300 -0.059 0.000 2.335 348 Y HA 0.599 5.147 4.550 -0.003 0.000 0.338 348 Y C 0.618 176.484 175.900 -0.056 0.000 0.977 348 Y CA -1.616 56.447 58.100 -0.062 0.000 1.114 348 Y CB 1.971 40.386 38.460 -0.075 0.000 1.182 348 Y HN 0.539 nan 8.280 nan 0.000 0.463 349 R N 4.118 124.680 120.500 0.103 0.000 2.196 349 R HA 0.388 4.726 4.340 -0.002 0.000 0.340 349 R C -0.480 175.835 176.300 0.024 0.000 1.043 349 R CA -0.585 55.542 56.100 0.044 0.000 0.883 349 R CB 0.390 30.703 30.300 0.021 0.000 1.078 349 R HN 0.537 nan 8.270 nan 0.000 0.462 350 M N 5.505 125.118 119.600 0.021 0.000 2.202 350 M HA 0.214 4.692 4.480 -0.002 0.000 0.316 350 M C -1.485 174.817 176.300 0.004 0.000 1.138 350 M CA -2.624 52.678 55.300 0.004 0.000 1.151 350 M CB 0.456 33.058 32.600 0.004 0.000 1.422 350 M HN 0.422 nan 8.290 nan 0.000 0.471 351 P HA -0.166 nan 4.420 nan 0.000 0.217 351 P C 0.433 177.738 177.300 0.008 0.000 1.148 351 P CA 1.335 64.439 63.100 0.007 0.000 0.828 351 P CB -0.079 31.628 31.700 0.011 0.000 0.783 352 D N -1.999 118.406 120.400 0.008 0.000 2.349 352 D HA 0.060 4.698 4.640 -0.002 0.000 0.224 352 D C 1.442 177.746 176.300 0.007 0.000 1.029 352 D CA 0.740 54.744 54.000 0.008 0.000 0.879 352 D CB -0.875 39.930 40.800 0.007 0.000 0.906 352 D HN 0.253 nan 8.370 nan 0.000 0.528 353 G N 0.116 108.921 108.800 0.008 0.000 2.194 353 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.236 353 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.236 353 G C 0.348 175.252 174.900 0.008 0.000 0.987 353 G CA -0.134 44.970 45.100 0.008 0.000 0.635 353 G HN 0.452 nan 8.290 nan 0.000 0.520 354 R N 1.127 121.632 120.500 0.007 0.000 2.590 354 R HA 0.405 4.743 4.340 -0.002 0.000 0.274 354 R C -0.111 176.195 176.300 0.010 0.000 1.061 354 R CA 0.338 56.441 56.100 0.006 0.000 1.081 354 R CB 0.386 30.688 30.300 0.003 0.000 0.984 354 R HN 0.451 nan 8.270 nan 0.000 0.448 355 E N 2.342 122.546 120.200 0.007 0.000 2.133 355 E HA 0.262 4.611 4.350 -0.002 0.000 0.274 355 E C -0.707 175.891 176.600 -0.004 0.000 0.930 355 E CA -0.652 55.753 56.400 0.009 0.000 0.770 355 E CB 1.719 31.422 29.700 0.004 0.000 1.104 355 E HN 0.329 nan 8.360 nan 0.000 0.403 356 V N -0.110 119.802 119.914 -0.003 0.000 3.001 356 V HA 0.496 4.615 4.120 -0.002 0.000 0.314 356 V C -0.375 175.661 176.094 -0.095 0.000 1.099 356 V CA -0.875 61.404 62.300 -0.036 0.000 0.989 356 V CB 2.117 33.923 31.823 -0.028 0.000 1.040 356 V HN 0.673 nan 8.190 nan 0.000 0.434 357 D N -0.621 119.705 120.400 -0.123 0.000 2.571 357 D HA 0.268 4.906 4.640 -0.002 0.000 0.239 357 D C 0.243 176.417 176.300 -0.210 0.000 1.267 357 D CA -0.116 53.774 54.000 -0.184 0.000 0.823 357 D CB 0.580 41.307 40.800 -0.121 0.000 1.056 357 D HN 0.584 nan 8.370 nan 0.000 0.494 358 T N 0.294 114.728 114.554 -0.199 0.000 2.893 358 T HA 0.501 4.849 4.350 -0.002 0.000 0.291 358 T C -0.188 174.399 174.700 -0.188 0.000 1.028 358 T CA -0.647 61.354 62.100 -0.166 0.000 0.995 358 T CB 1.902 70.715 68.868 -0.092 0.000 1.051 358 T HN 0.213 nan 8.240 nan 0.000 0.470 359 T N 2.069 116.537 114.554 -0.142 0.000 2.930 359 T HA 0.332 4.681 4.350 -0.002 0.000 0.306 359 T C -2.329 172.243 174.700 -0.214 0.000 1.045 359 T CA -1.203 60.800 62.100 -0.163 0.000 1.134 359 T CB 0.044 68.932 68.868 0.033 0.000 0.961 359 T HN 0.283 nan 8.240 nan 0.000 0.545 360 P HA 0.268 nan 4.420 nan 0.000 0.274 360 P C 0.055 177.271 177.300 -0.139 0.000 1.231 360 P CA -0.714 62.201 63.100 -0.308 0.000 0.790 360 P CB 0.669 32.098 31.700 -0.451 0.000 0.951 361 L N 1.502 122.716 121.223 -0.016 0.000 2.483 361 L HA 0.052 4.391 4.340 -0.002 0.000 0.276 361 L C 2.077 179.040 176.870 0.155 0.000 1.213 361 L CA -0.267 54.624 54.840 0.086 0.000 0.843 361 L CB 0.066 42.162 42.059 0.062 0.000 1.107 361 L HN 0.464 nan 8.230 nan 0.000 0.487 362 A N 2.681 125.649 122.820 0.246 0.000 2.024 362 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 362 A C 2.324 180.027 177.584 0.199 0.000 1.164 362 A CA 1.793 54.008 52.037 0.297 0.000 0.643 362 A CB -0.591 18.594 19.000 0.308 0.000 0.806 362 A HN 0.952 nan 8.150 nan 0.000 0.451 363 A N -0.342 122.558 122.820 0.132 0.000 1.948 363 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 363 A C 2.047 179.681 177.584 0.083 0.000 1.177 363 A CA 2.015 54.107 52.037 0.091 0.000 0.636 363 A CB -0.397 18.640 19.000 0.061 0.000 0.815 363 A HN 0.747 nan 8.150 nan 0.000 0.449 364 E N -1.657 118.588 120.200 0.075 0.000 2.099 364 E HA 0.358 4.707 4.350 -0.002 0.000 0.191 364 E C 0.843 177.490 176.600 0.077 0.000 0.962 364 E CA 0.702 57.133 56.400 0.051 0.000 0.826 364 E CB 0.115 29.821 29.700 0.011 0.000 0.788 364 E HN 0.904 nan 8.360 nan 0.000 0.461 365 G N -0.335 108.535 108.800 0.116 0.000 2.663 365 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.686 365 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.686 365 G C -0.620 174.373 174.900 0.156 0.000 1.246 365 G CA -0.235 44.997 45.100 0.220 0.000 0.795 365 G HN 0.258 nan 8.290 nan 0.000 0.627 366 W N 0.265 121.604 121.300 0.064 0.000 3.278 366 W HA 0.452 5.111 4.660 -0.003 0.000 0.308 366 W C 1.243 177.750 176.519 -0.020 0.000 1.253 366 W CA 0.214 57.570 57.345 0.018 0.000 1.759 366 W CB 0.347 29.827 29.460 0.033 0.000 1.093 366 W HN 0.736 nan 8.180 nan 0.000 0.648 367 E N 0.483 120.804 120.200 0.201 0.000 2.465 367 E HA 0.305 4.654 4.350 -0.002 0.000 0.260 367 E C 1.435 178.070 176.600 0.058 0.000 0.980 367 E CA 1.512 57.978 56.400 0.110 0.000 0.927 367 E CB 0.312 30.067 29.700 0.092 0.000 0.934 367 E HN 0.269 nan 8.360 nan 0.000 0.459 368 G N 4.145 112.965 108.800 0.034 0.000 2.162 368 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.260 368 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.260 368 G C 0.419 175.313 174.900 -0.011 0.000 0.976 368 G CA 0.127 45.233 45.100 0.011 0.000 0.655 368 G HN 0.568 nan 8.290 nan 0.000 0.533 369 I N 1.138 121.686 120.570 -0.035 0.000 2.775 369 I HA 0.126 4.294 4.170 -0.002 0.000 0.290 369 I C 0.673 176.743 176.117 -0.078 0.000 1.203 369 I CA 0.702 61.941 61.300 -0.101 0.000 1.433 369 I CB 0.439 38.273 38.000 -0.277 0.000 1.354 369 I HN 0.196 nan 8.210 nan 0.000 0.579 370 E N 8.256 128.424 120.200 -0.052 0.000 2.133 370 E HA 0.309 4.658 4.350 -0.002 0.000 0.274 370 E C -2.280 174.292 176.600 -0.046 0.000 0.930 370 E CA -1.915 54.466 56.400 -0.032 0.000 0.770 370 E CB 1.181 30.878 29.700 -0.006 0.000 1.104 370 E HN 0.318 nan 8.360 nan 0.000 0.403 371 P HA 0.102 nan 4.420 nan 0.000 0.271 371 P C -0.499 176.596 177.300 -0.343 0.000 1.216 371 P CA 0.107 63.087 63.100 -0.200 0.000 0.776 371 P CB 0.839 32.309 31.700 -0.384 0.000 0.881 372 I N 3.391 123.803 120.570 -0.262 0.000 2.339 372 I HA 0.279 4.447 4.170 -0.002 0.000 0.290 372 I C -0.123 175.856 176.117 -0.230 0.000 0.994 372 I CA -0.774 60.416 61.300 -0.185 0.000 1.191 372 I CB 0.504 38.473 38.000 -0.052 0.000 1.343 372 I HN 0.250 nan 8.210 nan 0.000 0.458 373 Y N 3.991 124.306 120.300 0.026 0.000 2.420 373 Y HA 0.395 4.943 4.550 -0.002 0.000 0.334 373 Y C 0.291 176.168 175.900 -0.038 0.000 1.094 373 Y CA -0.941 57.146 58.100 -0.021 0.000 1.126 373 Y CB 1.257 39.667 38.460 -0.083 0.000 1.217 373 Y HN 0.466 nan 8.280 nan 0.000 0.462 374 E N 1.243 121.524 120.200 0.136 0.000 2.227 374 E HA 0.333 4.682 4.350 -0.002 0.000 0.282 374 E C -0.861 175.732 176.600 -0.011 0.000 1.015 374 E CA -0.422 56.010 56.400 0.054 0.000 0.823 374 E CB 1.029 30.751 29.700 0.038 0.000 1.081 374 E HN 0.508 nan 8.360 nan 0.000 0.396 375 T N 4.000 118.526 114.554 -0.047 0.000 2.794 375 T HA 0.514 4.862 4.350 -0.002 0.000 0.280 375 T C -0.136 174.527 174.700 -0.062 0.000 0.987 375 T CA -0.469 61.556 62.100 -0.125 0.000 0.993 375 T CB 0.652 69.441 68.868 -0.131 0.000 0.939 375 T HN 0.294 nan 8.240 nan 0.000 0.449 376 M N 3.056 122.618 119.600 -0.063 0.000 2.619 376 M HA 0.440 4.919 4.480 -0.002 0.000 0.297 376 M C -2.674 173.623 176.300 -0.005 0.000 1.229 376 M CA -2.484 52.823 55.300 0.013 0.000 0.860 376 M CB 2.415 35.084 32.600 0.114 0.000 1.741 376 M HN 0.224 nan 8.290 nan 0.000 0.462 377 P HA 0.142 nan 4.420 nan 0.000 0.268 377 P C -0.207 177.118 177.300 0.041 0.000 1.205 377 P CA -0.024 63.092 63.100 0.026 0.000 0.771 377 P CB 0.445 32.182 31.700 0.062 0.000 0.858 378 G N 1.472 110.219 108.800 -0.089 0.000 2.508 378 G HA2 0.479 4.438 3.960 -0.002 0.000 0.278 378 G HA3 0.479 4.438 3.960 -0.002 0.000 0.278 378 G C -1.382 173.525 174.900 0.012 0.000 1.389 378 G CA -0.732 44.195 45.100 -0.289 0.000 1.050 378 G HN 0.620 nan 8.290 nan 0.000 0.522 379 W N -1.492 119.793 121.300 -0.024 0.000 2.839 379 W HA 0.576 5.235 4.660 -0.002 0.000 0.334 379 W C 0.667 177.187 176.519 0.002 0.000 1.064 379 W CA -0.424 56.917 57.345 -0.007 0.000 1.236 379 W CB 1.304 30.764 29.460 -0.001 0.000 1.405 379 W HN 0.539 nan 8.180 nan 0.000 0.478 380 S N -0.161 115.636 115.700 0.161 0.000 2.456 380 S HA 0.017 4.485 4.470 -0.002 0.000 0.224 380 S C 0.382 175.074 174.600 0.153 0.000 1.035 380 S CA 0.219 58.475 58.200 0.094 0.000 0.940 380 S CB -0.285 62.945 63.200 0.049 0.000 0.799 380 S HN 0.542 nan 8.310 nan 0.000 0.508 381 E N 3.370 123.682 120.200 0.186 0.000 2.392 381 E HA 0.198 4.546 4.350 -0.002 0.000 0.264 381 E C 0.202 176.951 176.600 0.250 0.000 1.024 381 E CA 0.205 56.704 56.400 0.165 0.000 0.903 381 E CB 0.948 30.714 29.700 0.110 0.000 0.963 381 E HN 0.592 nan 8.360 nan 0.000 0.432 382 T N -1.182 113.497 114.554 0.207 0.000 2.910 382 T HA 0.172 4.521 4.350 -0.002 0.000 0.293 382 T C 1.263 176.079 174.700 0.192 0.000 1.015 382 T CA -0.281 61.981 62.100 0.269 0.000 1.094 382 T CB 1.019 70.040 68.868 0.256 0.000 0.968 382 T HN 0.460 nan 8.240 nan 0.000 0.521 383 T N -0.073 114.617 114.554 0.227 0.000 3.054 383 T HA 0.133 4.482 4.350 -0.002 0.000 0.259 383 T C 0.484 175.267 174.700 0.138 0.000 1.092 383 T CA -0.460 61.694 62.100 0.091 0.000 1.121 383 T CB -0.530 68.359 68.868 0.035 0.000 0.912 383 T HN 0.548 nan 8.240 nan 0.000 0.489 384 F N 2.810 122.820 119.950 0.101 0.000 2.563 384 F HA 0.413 4.940 4.527 -0.002 0.000 0.363 384 F C 1.570 177.402 175.800 0.053 0.000 1.123 384 F CA 0.890 58.936 58.000 0.077 0.000 1.307 384 F CB 0.079 39.127 39.000 0.079 0.000 1.115 384 F HN 0.429 nan 8.300 nan 0.000 0.592 385 G N 3.171 111.603 108.800 -0.613 0.000 2.179 385 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.260 385 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.260 385 G C -0.411 174.384 174.900 -0.175 0.000 0.977 385 G CA 0.102 44.995 45.100 -0.346 0.000 0.641 385 G HN 0.783 nan 8.290 nan 0.000 0.533 386 V N 0.317 120.146 119.914 -0.142 0.000 2.407 386 V HA 0.540 4.658 4.120 -0.002 0.000 0.278 386 V C 0.911 176.959 176.094 -0.076 0.000 1.037 386 V CA 0.322 62.573 62.300 -0.082 0.000 0.900 386 V CB 1.539 33.325 31.823 -0.062 0.000 0.983 386 V HN 0.338 nan 8.190 nan 0.000 0.459 387 K N 2.387 122.755 120.400 -0.052 0.000 2.477 387 K HA 0.324 4.642 4.320 -0.002 0.000 0.208 387 K C -0.029 176.568 176.600 -0.005 0.000 1.117 387 K CA -0.104 56.164 56.287 -0.032 0.000 1.039 387 K CB 1.098 33.574 32.500 -0.040 0.000 0.937 387 K HN 0.661 nan 8.250 nan 0.000 0.570 388 E N 0.241 120.440 120.200 -0.002 0.000 2.176 388 E HA 0.094 4.442 4.350 -0.002 0.000 0.267 388 E C -0.228 176.396 176.600 0.039 0.000 0.893 388 E CA -0.340 56.075 56.400 0.024 0.000 0.761 388 E CB 1.526 31.234 29.700 0.012 0.000 1.133 388 E HN 0.112 nan 8.360 nan 0.000 0.409 389 H N 2.373 121.429 119.070 -0.022 0.000 2.352 389 H HA -0.150 4.405 4.556 -0.002 0.000 0.299 389 H C 1.882 177.193 175.328 -0.028 0.000 1.097 389 H CA 2.514 58.547 56.048 -0.025 0.000 1.311 389 H CB 0.327 30.080 29.762 -0.015 0.000 1.377 389 H HN 0.456 nan 8.280 nan 0.000 0.504 390 S N -0.485 115.226 115.700 0.018 0.000 2.507 390 S HA -0.065 4.404 4.470 -0.002 0.000 0.235 390 S C 1.590 176.146 174.600 -0.073 0.000 0.988 390 S CA 0.806 58.984 58.200 -0.036 0.000 0.944 390 S CB -0.028 63.185 63.200 0.021 0.000 0.762 390 S HN 0.452 nan 8.310 nan 0.000 0.526 391 K N 0.447 120.804 120.400 -0.072 0.000 2.374 391 K HA 0.334 4.652 4.320 -0.002 0.000 0.196 391 K C -0.091 176.449 176.600 -0.101 0.000 1.023 391 K CA -0.192 56.056 56.287 -0.065 0.000 1.103 391 K CB -0.001 32.477 32.500 -0.037 0.000 0.848 391 K HN 0.385 nan 8.250 nan 0.000 0.528 392 L N 2.828 123.948 121.223 -0.171 0.000 2.456 392 L HA 0.102 4.440 4.340 -0.002 0.000 0.272 392 L C -2.105 174.642 176.870 -0.206 0.000 1.189 392 L CA -1.980 52.729 54.840 -0.218 0.000 0.846 392 L CB -0.006 41.866 42.059 -0.312 0.000 1.111 392 L HN -0.148 nan 8.230 nan 0.000 0.475 393 P HA -0.051 nan 4.420 nan 0.000 0.266 393 P C -0.039 177.152 177.300 -0.181 0.000 1.195 393 P CA -0.113 62.894 63.100 -0.156 0.000 0.768 393 P CB 0.599 32.218 31.700 -0.134 0.000 0.838 394 Q N 3.611 123.360 119.800 -0.086 0.000 2.124 394 Q HA -0.180 4.158 4.340 -0.002 0.000 0.202 394 Q C 1.924 177.897 176.000 -0.045 0.000 0.977 394 Q CA 2.288 58.051 55.803 -0.066 0.000 0.850 394 Q CB -1.045 27.682 28.738 -0.019 0.000 0.901 394 Q HN 0.532 nan 8.270 nan 0.000 0.429 395 A N -0.093 122.738 122.820 0.018 0.000 1.972 395 A HA 0.001 4.319 4.320 -0.002 0.000 0.219 395 A C 2.212 179.804 177.584 0.013 0.000 1.169 395 A CA 1.625 53.746 52.037 0.141 0.000 0.635 395 A CB -0.911 18.301 19.000 0.354 0.000 0.810 395 A HN 0.499 nan 8.150 nan 0.000 0.446 396 A N -0.227 122.288 122.820 -0.508 0.000 1.897 396 A HA 0.062 4.381 4.320 -0.002 0.000 0.215 396 A C 2.108 179.481 177.584 -0.353 0.000 1.181 396 A CA 1.230 52.638 52.037 -1.048 0.000 0.620 396 A CB -0.546 17.530 19.000 -1.540 0.000 0.821 396 A HN 0.444 nan 8.150 nan 0.000 0.443 397 L N 0.001 121.070 121.223 -0.256 0.000 2.079 397 L HA -0.234 4.104 4.340 -0.002 0.000 0.210 397 L C 2.215 179.075 176.870 -0.016 0.000 1.081 397 L CA 1.291 56.056 54.840 -0.126 0.000 0.752 397 L CB -0.639 41.334 42.059 -0.143 0.000 0.896 397 L HN 0.372 nan 8.230 nan 0.000 0.433 398 N N -0.824 117.885 118.700 0.015 0.000 2.188 398 N HA -0.222 4.517 4.740 -0.002 0.000 0.184 398 N C 1.703 177.293 175.510 0.134 0.000 1.018 398 N CA 1.111 54.205 53.050 0.073 0.000 0.858 398 N CB -0.434 38.106 38.487 0.089 0.000 0.989 398 N HN 0.319 nan 8.380 nan 0.000 0.426 399 Y N 1.604 121.930 120.300 0.044 0.000 2.145 399 Y HA -0.074 4.475 4.550 -0.002 0.000 0.286 399 Y C 2.150 178.085 175.900 0.057 0.000 1.145 399 Y CA 1.315 59.476 58.100 0.101 0.000 1.148 399 Y CB -0.403 38.190 38.460 0.221 0.000 0.981 399 Y HN -0.042 nan 8.280 nan 0.000 0.507 400 I N 0.183 120.817 120.570 0.106 0.000 2.163 400 I HA -0.381 3.787 4.170 -0.002 0.000 0.243 400 I C 2.657 178.769 176.117 -0.009 0.000 1.085 400 I CA 1.965 63.276 61.300 0.018 0.000 1.347 400 I CB -0.567 37.472 38.000 0.066 0.000 1.044 400 I HN 0.333 nan 8.210 nan 0.000 0.408 401 Q N 0.779 120.593 119.800 0.023 0.000 2.096 401 Q HA -0.295 4.043 4.340 -0.002 0.000 0.204 401 Q C 2.318 178.317 176.000 -0.002 0.000 0.982 401 Q CA 1.776 57.593 55.803 0.024 0.000 0.850 401 Q CB -0.024 28.735 28.738 0.035 0.000 0.901 401 Q HN 0.188 nan 8.270 nan 0.000 0.422 402 R N -0.236 120.251 120.500 -0.023 0.000 2.092 402 R HA -0.067 4.272 4.340 -0.002 0.000 0.231 402 R C 2.023 178.277 176.300 -0.077 0.000 1.119 402 R CA 1.397 57.474 56.100 -0.038 0.000 0.970 402 R CB -0.669 29.613 30.300 -0.030 0.000 0.864 402 R HN 0.208 nan 8.270 nan 0.000 0.440 403 V N 1.018 120.841 119.914 -0.151 0.000 2.343 403 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 403 V C 1.989 178.065 176.094 -0.030 0.000 1.051 403 V CA 2.190 64.397 62.300 -0.154 0.000 1.036 403 V CB -0.484 31.169 31.823 -0.284 0.000 0.654 403 V HN 0.418 nan 8.190 nan 0.000 0.451 404 E N -0.031 120.175 120.200 0.010 0.000 2.058 404 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 404 E C 2.246 178.875 176.600 0.047 0.000 0.997 404 E CA 1.654 58.098 56.400 0.073 0.000 0.801 404 E CB -0.177 29.563 29.700 0.066 0.000 0.746 404 E HN 0.693 nan 8.360 nan 0.000 0.450 405 E N 0.565 120.776 120.200 0.019 0.000 2.077 405 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 405 E C 2.177 178.782 176.600 0.008 0.000 0.989 405 E CA 0.801 57.208 56.400 0.011 0.000 0.800 405 E CB -0.049 29.654 29.700 0.005 0.000 0.746 405 E HN 0.231 nan 8.360 nan 0.000 0.452 406 L N 0.492 121.717 121.223 0.003 0.000 2.217 406 L HA -0.097 4.242 4.340 -0.002 0.000 0.211 406 L C 2.620 179.498 176.870 0.014 0.000 1.107 406 L CA 1.418 56.257 54.840 -0.001 0.000 0.783 406 L CB -0.303 41.746 42.059 -0.016 0.000 0.919 406 L HN 0.299 nan 8.230 nan 0.000 0.442 407 T N -5.045 109.538 114.554 0.049 0.000 3.015 407 T HA 0.209 4.558 4.350 -0.002 0.000 0.250 407 T C 1.536 176.263 174.700 0.044 0.000 1.057 407 T CA 0.496 62.646 62.100 0.084 0.000 1.066 407 T CB 0.623 69.636 68.868 0.242 0.000 0.959 407 T HN 0.361 nan 8.240 nan 0.000 0.488 408 G N 0.879 109.699 108.800 0.033 0.000 2.155 408 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.257 408 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.257 408 G C 0.010 174.897 174.900 -0.022 0.000 0.983 408 G CA 0.178 45.278 45.100 -0.000 0.000 0.676 408 G HN 0.798 nan 8.290 nan 0.000 0.528 409 V N 2.201 122.119 119.914 0.007 0.000 2.495 409 V HA 0.588 4.706 4.120 -0.002 0.000 0.298 409 V C -1.714 174.411 176.094 0.052 0.000 1.031 409 V CA -1.704 60.543 62.300 -0.089 0.000 0.871 409 V CB 2.234 33.822 31.823 -0.393 0.000 0.988 409 V HN 0.165 nan 8.190 nan 0.000 0.432 410 P HA 0.342 nan 4.420 nan 0.000 0.275 410 P C -0.598 176.808 177.300 0.177 0.000 1.228 410 P CA -0.228 62.924 63.100 0.086 0.000 0.786 410 P CB 1.223 32.950 31.700 0.043 0.000 0.927 411 I N 2.895 123.580 120.570 0.191 0.000 2.281 411 I HA 0.075 4.243 4.170 -0.002 0.000 0.293 411 I C 0.849 177.046 176.117 0.134 0.000 1.085 411 I CA 0.105 61.530 61.300 0.209 0.000 1.257 411 I CB 0.278 38.372 38.000 0.156 0.000 1.430 411 I HN 0.167 nan 8.210 nan 0.000 0.489 412 D N 6.048 126.533 120.400 0.140 0.000 2.333 412 D HA 0.255 4.893 4.640 -0.002 0.000 0.208 412 D C 0.333 176.674 176.300 0.069 0.000 0.984 412 D CA 1.041 55.098 54.000 0.094 0.000 0.873 412 D CB 0.584 41.458 40.800 0.124 0.000 0.935 412 D HN 0.337 nan 8.370 nan 0.000 0.521 413 I N 0.742 121.367 120.570 0.091 0.000 2.656 413 I HA 0.331 4.499 4.170 -0.002 0.000 0.292 413 I C -0.916 175.253 176.117 0.087 0.000 1.144 413 I CA -0.700 60.645 61.300 0.074 0.000 1.038 413 I CB 2.808 40.849 38.000 0.068 0.000 1.244 413 I HN -0.365 nan 8.210 nan 0.000 0.420 414 I N 3.863 124.480 120.570 0.077 0.000 2.436 414 I HA 0.350 4.519 4.170 -0.002 0.000 0.289 414 I C -0.222 175.933 176.117 0.064 0.000 1.010 414 I CA -0.444 60.904 61.300 0.081 0.000 1.098 414 I CB 2.123 40.178 38.000 0.091 0.000 1.266 414 I HN 0.465 nan 8.210 nan 0.000 0.434 415 S N 2.841 118.581 115.700 0.068 0.000 2.449 415 S HA 0.474 4.942 4.470 -0.002 0.000 0.310 415 S C 0.466 175.111 174.600 0.074 0.000 1.096 415 S CA -0.385 57.850 58.200 0.059 0.000 1.095 415 S CB 0.860 64.096 63.200 0.060 0.000 1.007 415 S HN 0.766 nan 8.310 nan 0.000 0.474 416 T N 0.991 115.572 114.554 0.046 0.000 3.200 416 T HA 0.605 4.953 4.350 -0.002 0.000 0.284 416 T C 0.571 175.306 174.700 0.058 0.000 1.009 416 T CA 0.084 62.218 62.100 0.058 0.000 0.907 416 T CB 0.087 68.949 68.868 -0.011 0.000 1.120 416 T HN 0.969 nan 8.240 nan 0.000 0.534 417 G N 1.661 110.505 108.800 0.074 0.000 2.356 417 G HA2 0.485 4.443 3.960 -0.002 0.000 0.294 417 G HA3 0.485 4.443 3.960 -0.002 0.000 0.294 417 G C -2.726 172.237 174.900 0.105 0.000 1.423 417 G CA -0.807 44.378 45.100 0.142 0.000 0.806 417 G HN -0.213 nan 8.290 nan 0.000 0.527 418 P HA 0.062 nan 4.420 nan 0.000 0.225 418 P C 0.161 177.496 177.300 0.058 0.000 1.156 418 P CA 0.645 63.799 63.100 0.090 0.000 0.787 418 P CB 0.314 32.074 31.700 0.100 0.000 0.802 419 D N 0.223 120.651 120.400 0.047 0.000 2.341 419 D HA 0.005 4.643 4.640 -0.002 0.000 0.245 419 D C 1.357 177.665 176.300 0.013 0.000 1.106 419 D CA -0.302 53.714 54.000 0.026 0.000 0.905 419 D CB 1.158 41.968 40.800 0.016 0.000 1.202 419 D HN -0.180 nan 8.370 nan 0.000 0.426 420 R N 1.663 122.170 120.500 0.011 0.000 2.133 420 R HA -0.235 4.103 4.340 -0.002 0.000 0.247 420 R C 1.033 177.333 176.300 -0.001 0.000 1.151 420 R CA 2.346 58.450 56.100 0.006 0.000 0.971 420 R CB -0.076 30.227 30.300 0.005 0.000 0.866 420 R HN 0.533 nan 8.270 nan 0.000 0.447 421 D N -0.666 119.728 120.400 -0.010 0.000 2.355 421 D HA -0.076 4.563 4.640 -0.002 0.000 0.218 421 D C -0.078 176.199 176.300 -0.037 0.000 1.004 421 D CA 0.437 54.424 54.000 -0.020 0.000 0.880 421 D CB -0.068 40.719 40.800 -0.022 0.000 0.911 421 D HN 0.306 nan 8.370 nan 0.000 0.528 422 E N 0.256 120.430 120.200 -0.044 0.000 2.232 422 E HA 0.244 4.592 4.350 -0.002 0.000 0.296 422 E C -0.658 175.920 176.600 -0.036 0.000 1.372 422 E CA -0.089 56.265 56.400 -0.076 0.000 1.527 422 E CB 0.069 29.703 29.700 -0.110 0.000 1.424 422 E HN 0.136 nan 8.360 nan 0.000 0.485 423 T N 0.469 115.010 114.554 -0.021 0.000 2.942 423 T HA 0.399 4.747 4.350 -0.002 0.000 0.327 423 T C -0.480 174.225 174.700 0.009 0.000 1.360 423 T CA -0.753 61.349 62.100 0.004 0.000 1.055 423 T CB 1.386 70.261 68.868 0.011 0.000 1.261 423 T HN 0.085 nan 8.240 nan 0.000 0.485 424 M N 2.681 122.296 119.600 0.026 0.000 2.093 424 M HA 0.493 4.971 4.480 -0.002 0.000 0.297 424 M C -0.903 175.415 176.300 0.029 0.000 0.938 424 M CA -0.463 54.856 55.300 0.032 0.000 0.920 424 M CB 1.398 34.036 32.600 0.063 0.000 1.517 424 M HN 0.468 nan 8.290 nan 0.000 0.427 425 I N 4.658 125.238 120.570 0.016 0.000 2.269 425 I HA 0.104 4.272 4.170 -0.002 0.000 0.293 425 I C 0.916 177.029 176.117 -0.006 0.000 1.106 425 I CA -0.104 61.203 61.300 0.011 0.000 1.248 425 I CB 0.545 38.552 38.000 0.012 0.000 1.444 425 I HN 0.809 nan 8.210 nan 0.000 0.497 426 L N 4.854 126.067 121.223 -0.017 0.000 2.095 426 L HA 0.091 4.430 4.340 -0.002 0.000 0.204 426 L C 1.293 178.141 176.870 -0.037 0.000 1.080 426 L CA 0.942 55.748 54.840 -0.056 0.000 0.759 426 L CB -0.248 41.750 42.059 -0.103 0.000 0.914 426 L HN 0.531 nan 8.230 nan 0.000 0.439 427 R N 0.516 121.006 120.500 -0.016 0.000 2.514 427 R HA 0.149 4.487 4.340 -0.002 0.000 0.296 427 R C -1.252 175.029 176.300 -0.031 0.000 1.012 427 R CA -0.520 55.572 56.100 -0.013 0.000 0.897 427 R CB 1.491 31.795 30.300 0.008 0.000 1.184 427 R HN -0.077 nan 8.270 nan 0.000 0.440 428 D N 5.764 126.146 120.400 -0.031 0.000 2.348 428 D HA 0.108 4.746 4.640 -0.002 0.000 0.253 428 D C -1.551 174.659 176.300 -0.150 0.000 1.161 428 D CA -1.767 52.212 54.000 -0.034 0.000 0.876 428 D CB 1.808 42.629 40.800 0.035 0.000 1.160 428 D HN 0.350 nan 8.370 nan 0.000 0.459 429 P HA -0.070 nan 4.420 nan 0.000 0.226 429 P C 1.123 177.979 177.300 -0.740 0.000 1.153 429 P CA 0.570 63.082 63.100 -0.980 0.000 0.777 429 P CB -0.035 30.860 31.700 -1.341 0.000 0.794 430 F N 0.067 119.850 119.950 -0.279 0.000 2.604 430 F HA -0.008 4.517 4.527 -0.003 0.000 0.298 430 F C 0.929 176.673 175.800 -0.094 0.000 1.131 430 F CA 0.376 58.286 58.000 -0.148 0.000 1.457 430 F CB -0.913 38.027 39.000 -0.099 0.000 1.095 430 F HN -0.168 nan 8.300 nan 0.000 0.574 431 D N 0.957 121.378 120.400 0.035 0.000 2.488 431 D HA 0.185 4.824 4.640 -0.002 0.000 0.238 431 D C 0.586 176.912 176.300 0.043 0.000 1.138 431 D CA 0.281 54.304 54.000 0.037 0.000 0.873 431 D CB 0.694 41.504 40.800 0.016 0.000 1.183 431 D HN 0.144 nan 8.370 nan 0.000 0.458 432 A N 0.000 122.848 122.820 0.047 0.000 2.254 432 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 432 A CA 0.000 52.064 52.037 0.045 0.000 0.836 432 A CB 0.000 19.021 19.000 0.035 0.000 0.831 432 A HN 0.000 nan 8.150 nan 0.000 0.486