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 3nsh_1_C DATA FIRST_RESID 4 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GFPLNXXXXX ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVXXXXXXXD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.546 174.600 -0.089 0.000 1.055 4 S CA 0.000 58.047 58.200 -0.255 0.000 1.107 4 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 5 F N 0.091 120.082 119.950 0.068 0.000 2.502 5 F HA 0.123 4.555 4.527 -0.158 0.000 0.298 5 F C 2.377 178.215 175.800 0.063 0.000 1.111 5 F CA 0.736 58.784 58.000 0.081 0.000 1.445 5 F CB -0.951 38.112 39.000 0.106 0.000 1.081 5 F HN 0.416 nan 8.300 nan 0.000 0.558 6 V N 0.580 120.586 119.914 0.153 0.000 2.324 6 V HA -0.332 3.693 4.120 -0.159 0.000 0.250 6 V C 2.142 178.298 176.094 0.104 0.000 1.060 6 V CA 2.255 64.614 62.300 0.098 0.000 1.042 6 V CB -0.343 31.508 31.823 0.046 0.000 0.650 6 V HN 0.339 nan 8.190 nan 0.000 0.450 7 E N -1.019 119.251 120.200 0.116 0.000 2.284 7 E HA -0.260 3.994 4.350 -0.159 0.000 0.200 7 E C 1.930 178.631 176.600 0.170 0.000 1.008 7 E CA 1.749 58.231 56.400 0.137 0.000 0.829 7 E CB -0.128 29.648 29.700 0.126 0.000 0.744 7 E HN 0.632 nan 8.360 nan 0.000 0.491 8 M N -0.408 119.292 119.600 0.168 0.000 2.367 8 M HA 0.076 4.461 4.480 -0.159 0.000 0.256 8 M C 0.131 176.485 176.300 0.089 0.000 1.091 8 M CA -0.140 55.251 55.300 0.150 0.000 1.049 8 M CB 1.160 33.864 32.600 0.174 0.000 1.406 8 M HN -0.201 nan 8.290 nan 0.000 0.498 9 V N 2.586 122.544 119.914 0.074 0.000 2.694 9 V HA -0.131 3.893 4.120 -0.159 0.000 0.306 9 V C 0.630 176.714 176.094 -0.017 0.000 1.054 9 V CA 0.940 63.252 62.300 0.021 0.000 1.161 9 V CB 0.181 32.011 31.823 0.011 0.000 0.916 9 V HN 0.604 nan 8.190 nan 0.000 0.490 10 D N 2.846 123.223 120.400 -0.038 0.000 2.870 10 D HA -0.181 4.364 4.640 -0.159 0.000 0.228 10 D C 0.876 177.128 176.300 -0.079 0.000 1.147 10 D CA 1.078 55.043 54.000 -0.057 0.000 0.757 10 D CB -0.862 39.902 40.800 -0.060 0.000 1.091 10 D HN 0.896 nan 8.370 nan 0.000 0.429 11 N N -0.031 118.638 118.700 -0.052 0.000 2.322 11 N HA 0.041 4.686 4.740 -0.159 0.000 0.194 11 N C 0.306 175.797 175.510 -0.032 0.000 1.126 11 N CA 0.125 53.144 53.050 -0.052 0.000 0.845 11 N CB 0.004 38.516 38.487 0.041 0.000 0.976 11 N HN 0.402 nan 8.380 nan 0.000 0.475 12 L N 0.159 121.354 121.223 -0.046 0.000 2.334 12 L HA 0.584 4.829 4.340 -0.159 0.000 0.276 12 L C 0.222 177.011 176.870 -0.135 0.000 1.014 12 L CA -0.901 53.899 54.840 -0.067 0.000 0.815 12 L CB 1.680 43.747 42.059 0.012 0.000 1.268 12 L HN -0.085 nan 8.230 nan 0.000 0.428 13 R N 0.814 121.064 120.500 -0.415 0.000 2.905 13 R HA 0.902 5.147 4.340 -0.159 0.000 0.260 13 R C -0.524 175.317 176.300 -0.765 0.000 1.086 13 R CA -0.877 54.930 56.100 -0.488 0.000 0.978 13 R CB 2.091 32.118 30.300 -0.454 0.000 1.215 13 R HN 0.840 nan 8.270 nan 0.000 0.480 14 G N 0.191 108.734 108.800 -0.427 0.000 2.322 14 G HA2 0.240 4.105 3.960 -0.159 0.000 0.295 14 G HA3 0.240 4.105 3.960 -0.159 0.000 0.295 14 G C -1.586 173.276 174.900 -0.063 0.000 1.369 14 G CA -0.794 44.197 45.100 -0.182 0.000 0.821 14 G HN 0.215 nan 8.290 nan 0.000 0.536 15 K N 0.203 120.629 120.400 0.043 0.000 2.095 15 K HA 0.592 4.817 4.320 -0.159 0.000 0.252 15 K C 0.488 177.054 176.600 -0.057 0.000 0.977 15 K CA -0.493 55.792 56.287 -0.003 0.000 0.900 15 K CB 1.785 34.303 32.500 0.030 0.000 1.060 15 K HN 0.565 nan 8.250 nan 0.000 0.449 16 S N 0.476 116.150 115.700 -0.043 0.000 2.575 16 S HA 0.099 4.474 4.470 -0.159 0.000 0.295 16 S C 1.088 175.679 174.600 -0.015 0.000 1.267 16 S CA 1.000 59.178 58.200 -0.037 0.000 1.074 16 S CB -0.668 62.530 63.200 -0.003 0.000 0.829 16 S HN 0.851 nan 8.310 nan 0.000 0.497 17 G N 4.082 112.875 108.800 -0.012 0.000 2.168 17 G HA2 -0.247 3.618 3.960 -0.159 0.000 0.257 17 G HA3 -0.247 3.618 3.960 -0.159 0.000 0.257 17 G C 0.229 175.154 174.900 0.042 0.000 0.997 17 G CA 0.719 45.835 45.100 0.027 0.000 0.708 17 G HN 0.815 nan 8.290 nan 0.000 0.520 18 Q N -0.581 119.246 119.800 0.044 0.000 2.110 18 Q HA 0.482 4.727 4.340 -0.159 0.000 0.232 18 Q C 0.923 177.060 176.000 0.228 0.000 0.810 18 Q CA 0.003 55.898 55.803 0.152 0.000 1.083 18 Q CB 1.318 30.146 28.738 0.150 0.000 1.193 18 Q HN 1.683 nan 8.270 nan 0.000 0.471 19 G N 0.793 109.626 108.800 0.056 0.000 2.712 19 G HA2 -0.251 3.614 3.960 -0.159 0.000 0.686 19 G HA3 -0.251 3.614 3.960 -0.159 0.000 0.686 19 G C -1.231 173.623 174.900 -0.077 0.000 1.321 19 G CA -0.953 44.155 45.100 0.013 0.000 0.813 19 G HN 0.167 nan 8.290 nan 0.000 0.599 20 Y N 0.139 120.419 120.300 -0.035 0.000 2.342 20 Y HA 0.673 5.127 4.550 -0.160 0.000 0.334 20 Y C 0.743 176.597 175.900 -0.075 0.000 1.067 20 Y CA -0.233 57.813 58.100 -0.090 0.000 1.128 20 Y CB 1.625 40.028 38.460 -0.096 0.000 1.200 20 Y HN 0.791 nan 8.280 nan 0.000 0.464 21 Y N -0.090 120.257 120.300 0.079 0.000 2.570 21 Y HA 0.821 5.275 4.550 -0.159 0.000 0.345 21 Y C -1.562 174.373 175.900 0.059 0.000 1.014 21 Y CA -1.780 56.334 58.100 0.023 0.000 1.063 21 Y CB 0.944 39.448 38.460 0.072 0.000 1.272 21 Y HN 0.427 nan 8.280 nan 0.000 0.477 22 V N 1.902 121.961 119.914 0.241 0.000 2.769 22 V HA 0.382 4.407 4.120 -0.159 0.000 0.312 22 V C -0.623 175.601 176.094 0.216 0.000 1.061 22 V CA -0.858 61.538 62.300 0.161 0.000 0.931 22 V CB 1.725 33.579 31.823 0.050 0.000 1.010 22 V HN 0.990 nan 8.190 nan 0.000 0.433 23 E N 5.448 125.776 120.200 0.213 0.000 2.360 23 E HA 0.419 4.674 4.350 -0.159 0.000 0.269 23 E C -0.803 175.855 176.600 0.096 0.000 1.022 23 E CA -0.145 56.364 56.400 0.181 0.000 0.887 23 E CB 0.813 30.637 29.700 0.207 0.000 0.990 23 E HN 0.687 nan 8.360 nan 0.000 0.426 24 M N 2.111 121.750 119.600 0.065 0.000 2.658 24 M HA 0.332 4.717 4.480 -0.159 0.000 0.295 24 M C -0.607 175.704 176.300 0.018 0.000 1.248 24 M CA -0.904 54.404 55.300 0.013 0.000 0.843 24 M CB 2.527 35.112 32.600 -0.026 0.000 1.749 24 M HN 0.591 nan 8.290 nan 0.000 0.464 25 T N -1.111 113.445 114.554 0.003 0.000 2.893 25 T HA 0.791 5.046 4.350 -0.159 0.000 0.291 25 T C -1.333 173.368 174.700 0.002 0.000 1.028 25 T CA -0.832 61.271 62.100 0.005 0.000 0.995 25 T CB 1.863 70.734 68.868 0.006 0.000 1.051 25 T HN 0.492 nan 8.240 nan 0.000 0.470 26 V N 2.226 122.124 119.914 -0.027 0.000 2.623 26 V HA 0.790 4.815 4.120 -0.159 0.000 0.304 26 V C 0.457 176.540 176.094 -0.018 0.000 1.054 26 V CA 1.048 63.301 62.300 -0.078 0.000 0.882 26 V CB 0.832 32.485 31.823 -0.284 0.000 1.002 26 V HN 1.804 nan 8.190 nan 0.000 0.424 27 G N 4.933 113.771 108.800 0.063 0.000 2.655 27 G HA2 -0.010 3.855 3.960 -0.159 0.000 0.680 27 G HA3 -0.010 3.855 3.960 -0.159 0.000 0.680 27 G C -0.554 174.410 174.900 0.107 0.000 1.302 27 G CA -0.293 44.896 45.100 0.149 0.000 0.872 27 G HN 1.304 nan 8.290 nan 0.000 0.540 28 S N 2.084 117.852 115.700 0.113 0.000 2.605 28 S HA 0.747 5.122 4.470 -0.159 0.000 0.308 28 S C -2.388 172.254 174.600 0.069 0.000 1.113 28 S CA -0.888 57.358 58.200 0.077 0.000 1.049 28 S CB 2.659 65.898 63.200 0.065 0.000 1.001 28 S HN 0.816 nan 8.310 nan 0.000 0.480 29 P HA 0.231 nan 4.420 nan 0.000 0.271 29 P C -2.796 174.530 177.300 0.044 0.000 1.218 29 P CA -1.513 61.611 63.100 0.039 0.000 0.780 29 P CB -0.745 30.970 31.700 0.025 0.000 0.901 30 P HA -0.057 nan 4.420 nan 0.000 0.255 30 P C -0.441 176.875 177.300 0.025 0.000 1.161 30 P CA 0.936 64.054 63.100 0.029 0.000 0.768 30 P CB 0.047 31.757 31.700 0.017 0.000 0.746 31 Q N 1.575 121.393 119.800 0.030 0.000 2.271 31 Q HA 0.348 4.593 4.340 -0.159 0.000 0.258 31 Q C -0.037 175.969 176.000 0.009 0.000 0.936 31 Q CA -0.582 55.235 55.803 0.022 0.000 0.909 31 Q CB 1.116 29.884 28.738 0.051 0.000 1.253 31 Q HN 0.297 nan 8.270 nan 0.000 0.440 32 T N 3.823 118.383 114.554 0.010 0.000 2.794 32 T HA 0.460 4.715 4.350 -0.159 0.000 0.296 32 T C -0.294 174.418 174.700 0.020 0.000 0.949 32 T CA -0.137 61.973 62.100 0.017 0.000 1.101 32 T CB 0.129 69.010 68.868 0.022 0.000 0.905 32 T HN 0.315 nan 8.240 nan 0.000 0.516 33 L N 3.413 124.655 121.223 0.032 0.000 2.393 33 L HA 0.524 4.769 4.340 -0.159 0.000 0.260 33 L C -0.266 176.644 176.870 0.066 0.000 1.002 33 L CA -1.322 53.541 54.840 0.039 0.000 0.818 33 L CB 1.992 44.072 42.059 0.034 0.000 1.369 33 L HN 0.403 nan 8.230 nan 0.000 0.412 34 N N 2.479 121.209 118.700 0.050 0.000 2.455 34 N HA 0.525 5.170 4.740 -0.159 0.000 0.280 34 N C -1.009 174.578 175.510 0.128 0.000 1.055 34 N CA -0.254 52.836 53.050 0.067 0.000 0.961 34 N CB 1.662 40.014 38.487 -0.224 0.000 1.121 34 N HN 0.311 nan 8.380 nan 0.000 0.476 35 I N 2.371 123.047 120.570 0.177 0.000 2.466 35 I HA 0.269 4.344 4.170 -0.159 0.000 0.289 35 I C 0.173 176.318 176.117 0.047 0.000 1.026 35 I CA -0.721 60.657 61.300 0.129 0.000 1.078 35 I CB 1.723 39.806 38.000 0.138 0.000 1.249 35 I HN 0.306 nan 8.210 nan 0.000 0.429 36 L N 6.524 127.632 121.223 -0.192 0.000 2.455 36 L HA 0.199 4.444 4.340 -0.159 0.000 0.272 36 L C -0.297 176.459 176.870 -0.190 0.000 1.174 36 L CA 0.028 54.634 54.840 -0.389 0.000 0.869 36 L CB 0.907 42.346 42.059 -1.033 0.000 1.130 36 L HN 0.340 nan 8.230 nan 0.000 0.474 37 V N 4.930 124.768 119.914 -0.127 0.000 2.334 37 V HA 0.204 4.229 4.120 -0.159 0.000 0.267 37 V C -0.498 175.528 176.094 -0.114 0.000 1.040 37 V CA -0.198 62.029 62.300 -0.122 0.000 0.866 37 V CB 1.071 32.833 31.823 -0.102 0.000 1.019 37 V HN 0.693 nan 8.190 nan 0.000 0.468 38 D N 3.215 123.551 120.400 -0.106 0.000 2.469 38 D HA 0.235 4.780 4.640 -0.159 0.000 0.251 38 D C 1.083 177.374 176.300 -0.015 0.000 1.173 38 D CA -0.165 53.810 54.000 -0.042 0.000 0.882 38 D CB 1.917 42.717 40.800 0.001 0.000 1.129 38 D HN 0.542 nan 8.370 nan 0.000 0.549 39 T N -0.117 114.430 114.554 -0.012 0.000 3.148 39 T HA 0.143 4.398 4.350 -0.159 0.000 0.253 39 T C 1.475 176.317 174.700 0.236 0.000 1.134 39 T CA 0.304 62.442 62.100 0.064 0.000 1.051 39 T CB 0.151 68.933 68.868 -0.143 0.000 0.959 39 T HN 0.289 nan 8.240 nan 0.000 0.525 40 G N 0.946 109.861 108.800 0.193 0.000 3.371 40 G HA2 0.461 4.326 3.960 -0.159 0.000 0.248 40 G HA3 0.461 4.326 3.960 -0.159 0.000 0.248 40 G C 0.194 175.259 174.900 0.276 0.000 1.161 40 G CA 0.091 45.351 45.100 0.266 0.000 0.796 40 G HN 0.837 nan 8.290 nan 0.000 0.539 41 S N -2.148 113.663 115.700 0.186 0.000 2.661 41 S HA 0.581 4.956 4.470 -0.159 0.000 0.268 41 S C -0.151 174.502 174.600 0.089 0.000 1.162 41 S CA -0.120 58.162 58.200 0.136 0.000 0.817 41 S CB 1.435 64.819 63.200 0.306 0.000 1.141 41 S HN 0.014 nan 8.310 nan 0.000 0.477 42 S N 0.263 116.007 115.700 0.074 0.000 2.900 42 S HA 0.397 4.772 4.470 -0.159 0.000 0.253 42 S C -0.596 174.092 174.600 0.147 0.000 1.029 42 S CA -0.466 57.783 58.200 0.082 0.000 1.096 42 S CB -0.395 62.823 63.200 0.030 0.000 1.067 42 S HN 0.665 nan 8.310 nan 0.000 0.610 43 N N 1.283 120.109 118.700 0.209 0.000 2.372 43 N HA 0.473 5.117 4.740 -0.159 0.000 0.291 43 N C -1.342 174.383 175.510 0.359 0.000 1.024 43 N CA -0.465 52.757 53.050 0.286 0.000 0.873 43 N CB 1.163 39.858 38.487 0.345 0.000 1.206 43 N HN 0.288 nan 8.380 nan 0.000 0.486 44 F N 2.486 122.526 119.950 0.150 0.000 2.404 44 F HA 0.647 5.078 4.527 -0.159 0.000 0.358 44 F C -0.334 175.485 175.800 0.032 0.000 1.120 44 F CA -0.590 57.455 58.000 0.075 0.000 1.144 44 F CB 0.340 39.373 39.000 0.055 0.000 1.133 44 F HN 0.443 nan 8.300 nan 0.000 0.495 45 A N 5.940 128.552 122.820 -0.347 0.000 2.449 45 A HA 0.739 4.964 4.320 -0.159 0.000 0.302 45 A C -1.426 175.829 177.584 -0.548 0.000 1.048 45 A CA -0.526 51.150 52.037 -0.602 0.000 0.708 45 A CB 1.654 20.052 19.000 -1.003 0.000 1.274 45 A HN 0.999 nan 8.150 nan 0.000 0.410 46 V N -0.264 119.369 119.914 -0.468 0.000 2.789 46 V HA 0.897 4.922 4.120 -0.159 0.000 0.311 46 V C 0.481 176.566 176.094 -0.015 0.000 1.073 46 V CA -0.271 61.912 62.300 -0.194 0.000 0.921 46 V CB 1.105 32.769 31.823 -0.266 0.000 1.009 46 V HN 1.862 nan 8.190 nan 0.000 0.426 47 G N 2.223 111.127 108.800 0.172 0.000 2.163 47 G HA2 0.448 4.313 3.960 -0.159 0.000 0.239 47 G HA3 0.448 4.313 3.960 -0.159 0.000 0.239 47 G C 0.564 175.536 174.900 0.120 0.000 1.148 47 G CA 0.364 45.542 45.100 0.130 0.000 0.880 47 G HN 2.194 nan 8.290 nan 0.000 0.466 48 A N 1.307 124.157 122.820 0.051 0.000 2.538 48 A HA 0.782 5.007 4.320 -0.159 0.000 0.276 48 A C 0.503 177.993 177.584 -0.156 0.000 0.908 48 A CA 0.935 53.014 52.037 0.070 0.000 1.042 48 A CB 0.039 19.051 19.000 0.020 0.000 1.218 48 A HN 2.229 nan 8.150 nan 0.000 0.517 49 A N -0.224 122.305 122.820 -0.485 0.000 2.608 49 A HA 0.745 4.969 4.320 -0.159 0.000 0.292 49 A C -3.359 173.697 177.584 -0.879 0.000 1.066 49 A CA -1.136 50.453 52.037 -0.747 0.000 0.676 49 A CB 0.301 19.126 19.000 -0.292 0.000 1.277 49 A HN 0.005 nan 8.150 nan 0.000 0.413 50 P HA 0.284 nan 4.420 nan 0.000 0.267 50 P C -0.813 176.376 177.300 -0.186 0.000 1.200 50 P CA 0.602 63.448 63.100 -0.424 0.000 0.772 50 P CB 0.204 31.769 31.700 -0.225 0.000 0.855 51 H N 2.437 121.369 119.070 -0.230 0.000 3.038 51 H HA 0.188 4.649 4.556 -0.159 0.000 0.362 51 H C -2.186 173.024 175.328 -0.197 0.000 1.167 51 H CA -1.745 54.180 56.048 -0.205 0.000 1.197 51 H CB 2.102 31.733 29.762 -0.218 0.000 1.840 51 H HN 0.163 nan 8.280 nan 0.000 0.540 52 P HA -0.031 nan 4.420 nan 0.000 0.226 52 P C 0.590 177.948 177.300 0.096 0.000 1.146 52 P CA 1.284 64.220 63.100 -0.273 0.000 0.773 52 P CB -0.080 31.325 31.700 -0.493 0.000 0.772 53 F N -2.418 117.608 119.950 0.126 0.000 2.682 53 F HA 0.222 4.654 4.527 -0.159 0.000 0.308 53 F C 0.877 176.484 175.800 -0.321 0.000 1.093 53 F CA -0.682 57.286 58.000 -0.053 0.000 1.244 53 F CB 0.567 39.578 39.000 0.019 0.000 1.052 53 F HN -0.262 nan 8.300 nan 0.000 0.573 54 L N 0.481 121.626 121.223 -0.130 0.000 2.292 54 L HA 0.248 4.492 4.340 -0.159 0.000 0.284 54 L C 0.753 177.525 176.870 -0.164 0.000 1.065 54 L CA -0.216 54.433 54.840 -0.319 0.000 0.806 54 L CB 1.271 43.128 42.059 -0.337 0.000 1.175 54 L HN 0.219 nan 8.230 nan 0.000 0.431 55 H N 2.439 121.467 119.070 -0.070 0.000 2.465 55 H HA 0.100 4.561 4.556 -0.158 0.000 0.289 55 H C 0.170 175.488 175.328 -0.016 0.000 1.022 55 H CA 0.214 56.239 56.048 -0.037 0.000 1.340 55 H CB 0.401 30.128 29.762 -0.059 0.000 1.437 55 H HN 0.509 nan 8.280 nan 0.000 0.539 56 R N -0.476 120.075 120.500 0.085 0.000 2.766 56 R HA 0.423 4.667 4.340 -0.159 0.000 0.270 56 R C -1.883 174.475 176.300 0.097 0.000 1.035 56 R CA -1.143 54.976 56.100 0.032 0.000 0.911 56 R CB 1.654 31.950 30.300 -0.007 0.000 1.243 56 R HN 0.127 nan 8.270 nan 0.000 0.460 57 Y N -2.582 117.702 120.300 -0.026 0.000 2.687 57 Y HA 0.401 4.855 4.550 -0.159 0.000 0.338 57 Y C -1.944 173.995 175.900 0.064 0.000 1.189 57 Y CA -1.644 56.447 58.100 -0.016 0.000 1.097 57 Y CB 0.503 38.930 38.460 -0.055 0.000 1.342 57 Y HN 0.620 nan 8.280 nan 0.000 0.461 58 Y N 3.262 123.645 120.300 0.139 0.000 2.465 58 Y HA 0.351 4.806 4.550 -0.159 0.000 0.331 58 Y C -0.482 175.454 175.900 0.061 0.000 1.102 58 Y CA -0.569 57.551 58.100 0.034 0.000 1.358 58 Y CB 0.874 39.334 38.460 0.000 0.000 1.213 58 Y HN 0.741 nan 8.280 nan 0.000 0.525 59 Q N 7.147 126.933 119.800 -0.023 0.000 2.431 59 Q HA 0.286 4.531 4.340 -0.159 0.000 0.249 59 Q C 0.834 176.586 176.000 -0.413 0.000 1.025 59 Q CA -0.436 55.242 55.803 -0.209 0.000 0.835 59 Q CB 1.204 29.852 28.738 -0.150 0.000 1.207 59 Q HN 0.800 nan 8.270 nan 0.000 0.490 60 R N 1.069 121.143 120.500 -0.711 0.000 2.090 60 R HA -0.148 4.097 4.340 -0.159 0.000 0.228 60 R C 2.160 178.148 176.300 -0.520 0.000 1.110 60 R CA 1.115 56.636 56.100 -0.965 0.000 0.973 60 R CB 0.222 29.655 30.300 -1.444 0.000 0.869 60 R HN 0.600 nan 8.270 nan 0.000 0.440 61 Q N 1.046 120.647 119.800 -0.332 0.000 2.297 61 Q HA -0.164 4.081 4.340 -0.159 0.000 0.208 61 Q C 1.552 177.505 176.000 -0.078 0.000 0.981 61 Q CA 1.534 57.245 55.803 -0.153 0.000 0.876 61 Q CB -0.234 28.442 28.738 -0.103 0.000 0.921 61 Q HN 0.422 nan 8.270 nan 0.000 0.446 62 L N 0.907 122.081 121.223 -0.082 0.000 2.558 62 L HA 0.187 4.432 4.340 -0.159 0.000 0.225 62 L C 1.160 178.043 176.870 0.021 0.000 1.128 62 L CA 0.057 54.882 54.840 -0.025 0.000 0.868 62 L CB 0.203 42.245 42.059 -0.029 0.000 1.006 62 L HN 0.048 nan 8.230 nan 0.000 0.454 63 S N -0.747 114.980 115.700 0.045 0.000 2.475 63 S HA 0.230 4.605 4.470 -0.159 0.000 0.298 63 S C 0.972 175.656 174.600 0.141 0.000 1.119 63 S CA -0.282 57.992 58.200 0.123 0.000 1.085 63 S CB 1.669 65.007 63.200 0.230 0.000 1.028 63 S HN 0.215 nan 8.310 nan 0.000 0.489 64 S N 2.376 118.148 115.700 0.120 0.000 2.524 64 S HA 0.007 4.382 4.470 -0.159 0.000 0.216 64 S C 1.275 175.943 174.600 0.114 0.000 0.987 64 S CA 0.670 58.932 58.200 0.104 0.000 0.909 64 S CB -0.522 62.719 63.200 0.068 0.000 0.781 64 S HN 0.862 nan 8.310 nan 0.000 0.521 65 T N -2.016 112.622 114.554 0.141 0.000 3.086 65 T HA 0.216 4.471 4.350 -0.159 0.000 0.250 65 T C 0.337 175.127 174.700 0.150 0.000 1.074 65 T CA -0.467 61.705 62.100 0.120 0.000 0.988 65 T CB -0.746 68.183 68.868 0.102 0.000 0.988 65 T HN 0.425 nan 8.240 nan 0.000 0.530 66 Y N 3.829 124.187 120.300 0.096 0.000 2.717 66 Y HA 0.277 4.732 4.550 -0.159 0.000 0.330 66 Y C 0.176 176.119 175.900 0.072 0.000 1.217 66 Y CA -0.802 57.363 58.100 0.108 0.000 1.506 66 Y CB 0.327 38.841 38.460 0.090 0.000 1.268 66 Y HN 0.052 nan 8.280 nan 0.000 0.561 67 R N 4.881 124.911 120.500 -0.783 0.000 2.599 67 R HA 0.218 4.463 4.340 -0.159 0.000 0.295 67 R C -1.355 174.324 176.300 -1.035 0.000 0.963 67 R CA -1.110 54.585 56.100 -0.674 0.000 0.883 67 R CB 1.595 31.734 30.300 -0.268 0.000 1.171 67 R HN 0.656 nan 8.270 nan 0.000 0.450 68 D N 2.201 122.194 120.400 -0.679 0.000 2.210 68 D HA 0.175 4.720 4.640 -0.159 0.000 0.249 68 D C 0.480 176.706 176.300 -0.124 0.000 1.062 68 D CA -0.338 53.492 54.000 -0.284 0.000 0.891 68 D CB 1.470 42.258 40.800 -0.020 0.000 1.186 68 D HN 0.431 nan 8.370 nan 0.000 0.432 69 L N 2.836 124.041 121.223 -0.029 0.000 2.693 69 L HA 0.223 4.468 4.340 -0.159 0.000 0.235 69 L C 0.421 177.306 176.870 0.024 0.000 1.127 69 L CA -0.173 54.666 54.840 -0.001 0.000 0.914 69 L CB 0.047 42.120 42.059 0.022 0.000 1.193 69 L HN 0.433 nan 8.230 nan 0.000 0.502 70 R N 1.123 121.647 120.500 0.040 0.000 3.059 70 R HA -0.157 4.087 4.340 -0.159 0.000 0.251 70 R C -0.638 175.690 176.300 0.047 0.000 0.886 70 R CA 0.401 56.529 56.100 0.046 0.000 0.634 70 R CB -1.655 28.664 30.300 0.032 0.000 1.282 70 R HN 0.088 nan 8.270 nan 0.000 0.487 71 K N 0.204 120.641 120.400 0.062 0.000 2.570 71 K HA 0.351 4.576 4.320 -0.159 0.000 0.256 71 K C -0.094 176.557 176.600 0.085 0.000 0.939 71 K CA -0.062 56.264 56.287 0.065 0.000 0.833 71 K CB 2.349 34.886 32.500 0.061 0.000 1.318 71 K HN 0.317 nan 8.250 nan 0.000 0.433 72 G N 0.340 109.192 108.800 0.087 0.000 2.488 72 G HA2 0.720 4.585 3.960 -0.159 0.000 0.318 72 G HA3 0.720 4.585 3.960 -0.159 0.000 0.318 72 G C -1.097 173.886 174.900 0.138 0.000 1.188 72 G CA -0.482 44.685 45.100 0.112 0.000 0.944 72 G HN 0.316 nan 8.290 nan 0.000 0.495 73 V N 0.250 120.278 119.914 0.189 0.000 3.036 73 V HA 0.666 4.690 4.120 -0.159 0.000 0.288 73 V C -1.938 174.298 176.094 0.237 0.000 1.407 73 V CA -0.911 61.501 62.300 0.187 0.000 0.983 73 V CB 1.611 33.562 31.823 0.213 0.000 1.128 73 V HN 1.197 nan 8.190 nan 0.000 0.439 74 Y N 3.860 124.069 120.300 -0.150 0.000 2.553 74 Y HA 0.922 5.377 4.550 -0.159 0.000 0.347 74 Y C -1.609 173.859 175.900 -0.719 0.000 1.019 74 Y CA -1.235 56.622 58.100 -0.405 0.000 1.032 74 Y CB 2.279 40.588 38.460 -0.253 0.000 1.284 74 Y HN 0.389 nan 8.280 nan 0.000 0.466 75 V N 3.786 122.926 119.914 -1.289 0.000 2.443 75 V HA 0.487 4.512 4.120 -0.159 0.000 0.293 75 V C -2.609 172.903 176.094 -0.970 0.000 1.021 75 V CA -1.823 59.707 62.300 -1.284 0.000 0.848 75 V CB 1.995 32.898 31.823 -1.534 0.000 0.998 75 V HN 0.682 nan 8.190 nan 0.000 0.424 76 P HA 0.441 nan 4.420 nan 0.000 0.297 76 P C -1.223 175.872 177.300 -0.341 0.000 1.342 76 P CA -0.234 62.677 63.100 -0.314 0.000 0.801 76 P CB 0.721 32.357 31.700 -0.107 0.000 0.920 77 Y N 0.518 120.771 120.300 -0.079 0.000 2.613 77 Y HA 0.216 4.670 4.550 -0.160 0.000 0.359 77 Y C 2.514 178.426 175.900 0.020 0.000 1.289 77 Y CA -0.286 57.810 58.100 -0.007 0.000 1.460 77 Y CB -0.577 37.919 38.460 0.061 0.000 1.622 77 Y HN 0.158 nan 8.280 nan 0.000 0.631 78 T N -0.586 114.115 114.554 0.245 0.000 2.759 78 T HA -0.230 4.025 4.350 -0.159 0.000 0.269 78 T C 1.413 176.182 174.700 0.115 0.000 1.042 78 T CA 2.218 64.397 62.100 0.131 0.000 1.140 78 T CB -0.134 68.794 68.868 0.100 0.000 0.864 78 T HN 0.583 nan 8.240 nan 0.000 0.455 79 Q N -0.846 119.044 119.800 0.149 0.000 2.534 79 Q HA 0.321 4.566 4.340 -0.159 0.000 0.207 79 Q C 1.128 177.221 176.000 0.156 0.000 0.735 79 Q CA 0.191 56.069 55.803 0.124 0.000 0.904 79 Q CB 0.320 29.121 28.738 0.106 0.000 1.294 79 Q HN 0.418 nan 8.270 nan 0.000 0.553 80 G N 1.056 109.986 108.800 0.216 0.000 2.528 80 G HA2 0.499 4.364 3.960 -0.159 0.000 0.289 80 G HA3 0.499 4.364 3.960 -0.159 0.000 0.289 80 G C -1.109 173.973 174.900 0.303 0.000 1.192 80 G CA -0.266 44.991 45.100 0.263 0.000 0.921 80 G HN 0.321 nan 8.290 nan 0.000 0.512 81 K N -1.188 119.346 120.400 0.223 0.000 2.555 81 K HA 0.578 4.803 4.320 -0.159 0.000 0.279 81 K C -1.341 175.265 176.600 0.009 0.000 0.986 81 K CA -1.123 55.195 56.287 0.051 0.000 0.880 81 K CB 2.037 34.537 32.500 -0.000 0.000 1.474 81 K HN 0.798 nan 8.250 nan 0.000 0.433 82 W N 0.413 121.646 121.300 -0.112 0.000 3.075 82 W HA 0.555 5.120 4.660 -0.158 0.000 0.334 82 W C -1.489 175.010 176.519 -0.033 0.000 1.243 82 W CA -0.769 56.481 57.345 -0.157 0.000 1.170 82 W CB 1.083 30.294 29.460 -0.415 0.000 1.452 82 W HN 0.926 nan 8.180 nan 0.000 0.572 83 E N 0.891 121.382 120.200 0.485 0.000 2.416 83 E HA 0.836 5.091 4.350 -0.159 0.000 0.273 83 E C -0.528 176.343 176.600 0.452 0.000 0.935 83 E CA -0.787 55.883 56.400 0.451 0.000 0.784 83 E CB 2.408 32.223 29.700 0.192 0.000 1.301 83 E HN 0.817 nan 8.360 nan 0.000 0.454 84 G N 0.771 109.801 108.800 0.383 0.000 2.512 84 G HA2 0.294 4.159 3.960 -0.159 0.000 0.186 84 G HA3 0.294 4.159 3.960 -0.159 0.000 0.186 84 G C -1.536 173.476 174.900 0.187 0.000 1.189 84 G CA -0.737 44.493 45.100 0.215 0.000 0.994 84 G HN 0.497 nan 8.290 nan 0.000 0.506 85 E N 0.077 120.358 120.200 0.136 0.000 2.241 85 E HA 0.501 4.756 4.350 -0.159 0.000 0.263 85 E C -0.665 176.020 176.600 0.142 0.000 0.882 85 E CA -0.515 55.962 56.400 0.128 0.000 0.769 85 E CB 2.572 32.334 29.700 0.102 0.000 1.185 85 E HN 0.354 nan 8.360 nan 0.000 0.415 86 L N 2.458 123.765 121.223 0.141 0.000 2.416 86 L HA 0.533 4.777 4.340 -0.159 0.000 0.272 86 L C 0.727 177.683 176.870 0.142 0.000 1.161 86 L CA 0.229 55.152 54.840 0.138 0.000 0.845 86 L CB 0.595 42.723 42.059 0.115 0.000 1.119 86 L HN 0.665 nan 8.230 nan 0.000 0.464 87 G N 0.858 109.755 108.800 0.161 0.000 2.645 87 G HA2 0.643 4.507 3.960 -0.159 0.000 0.292 87 G HA3 0.643 4.507 3.960 -0.159 0.000 0.292 87 G C -1.144 173.822 174.900 0.109 0.000 1.415 87 G CA -0.218 44.947 45.100 0.109 0.000 0.785 87 G HN 0.532 nan 8.290 nan 0.000 0.483 88 T N -2.004 112.567 114.554 0.028 0.000 2.930 88 T HA 0.789 5.044 4.350 -0.159 0.000 0.290 88 T C -1.369 173.418 174.700 0.145 0.000 1.052 88 T CA -0.666 61.492 62.100 0.096 0.000 1.017 88 T CB 2.823 71.719 68.868 0.047 0.000 1.137 88 T HN 0.567 nan 8.240 nan 0.000 0.511 89 D N -0.348 120.163 120.400 0.185 0.000 2.710 89 D HA 0.300 4.845 4.640 -0.159 0.000 0.276 89 D C -0.974 175.420 176.300 0.156 0.000 1.267 89 D CA -0.643 53.478 54.000 0.202 0.000 0.772 89 D CB 1.807 42.791 40.800 0.307 0.000 1.299 89 D HN 0.653 nan 8.370 nan 0.000 0.421 90 L N 1.148 122.449 121.223 0.130 0.000 2.367 90 L HA 0.433 4.678 4.340 -0.159 0.000 0.275 90 L C -0.130 176.803 176.870 0.104 0.000 1.129 90 L CA -0.476 54.424 54.840 0.099 0.000 0.839 90 L CB 0.995 43.098 42.059 0.074 0.000 1.133 90 L HN 0.086 nan 8.230 nan 0.000 0.453 91 V N 2.220 122.202 119.914 0.114 0.000 2.604 91 V HA 0.588 4.613 4.120 -0.159 0.000 0.305 91 V C -0.042 176.101 176.094 0.082 0.000 1.043 91 V CA -0.449 61.915 62.300 0.107 0.000 0.888 91 V CB 1.983 33.906 31.823 0.166 0.000 0.995 91 V HN 0.961 nan 8.190 nan 0.000 0.429 92 S N 3.792 119.516 115.700 0.038 0.000 2.697 92 S HA 0.824 5.199 4.470 -0.159 0.000 0.289 92 S C -0.988 173.608 174.600 -0.005 0.000 1.149 92 S CA -0.866 57.353 58.200 0.031 0.000 0.850 92 S CB 2.092 65.304 63.200 0.021 0.000 1.151 92 S HN 0.464 nan 8.310 nan 0.000 0.491 93 I N 1.626 122.199 120.570 0.006 0.000 2.437 93 I HA 0.340 4.415 4.170 -0.159 0.000 0.279 93 I C -2.099 174.011 176.117 -0.011 0.000 1.028 93 I CA -2.247 59.052 61.300 -0.002 0.000 1.142 93 I CB 1.915 39.923 38.000 0.014 0.000 1.266 93 I HN 0.443 nan 8.210 nan 0.000 0.461 94 P HA -0.206 nan 4.420 nan 0.000 0.217 94 P C 0.606 177.739 177.300 -0.279 0.000 1.158 94 P CA 1.608 64.599 63.100 -0.180 0.000 0.887 94 P CB 0.042 31.601 31.700 -0.234 0.000 0.792 95 H N -1.360 117.737 119.070 0.044 0.000 2.579 95 H HA 0.430 4.890 4.556 -0.159 0.000 0.289 95 H C 1.091 176.455 175.328 0.060 0.000 1.270 95 H CA 0.106 56.185 56.048 0.051 0.000 1.060 95 H CB -0.296 29.495 29.762 0.049 0.000 1.554 95 H HN 0.129 nan 8.280 nan 0.000 0.515 96 G N 1.145 110.010 108.800 0.108 0.000 3.211 96 G HA2 0.336 4.201 3.960 -0.159 0.000 0.167 96 G HA3 0.336 4.201 3.960 -0.159 0.000 0.167 96 G C -2.426 172.543 174.900 0.114 0.000 1.212 96 G CA -1.032 44.136 45.100 0.114 0.000 0.928 96 G HN 0.030 nan 8.290 nan 0.000 0.607 97 P HA 0.179 nan 4.420 nan 0.000 0.278 97 P C -0.705 176.630 177.300 0.058 0.000 1.258 97 P CA -0.656 62.504 63.100 0.100 0.000 0.811 97 P CB 0.974 32.735 31.700 0.102 0.000 1.063 98 N N 0.860 119.588 118.700 0.046 0.000 3.254 98 N HA 0.187 4.832 4.740 -0.159 0.000 0.308 98 N C -0.479 175.038 175.510 0.013 0.000 1.281 98 N CA 0.078 53.143 53.050 0.024 0.000 1.212 98 N CB -0.680 37.819 38.487 0.021 0.000 1.478 98 N HN 0.234 nan 8.380 nan 0.000 0.548 99 V N -1.832 118.089 119.914 0.010 0.000 3.181 99 V HA 0.700 4.724 4.120 -0.159 0.000 0.308 99 V C -0.201 175.893 176.094 -0.000 0.000 1.214 99 V CA -0.688 61.609 62.300 -0.006 0.000 1.053 99 V CB 2.004 33.812 31.823 -0.026 0.000 1.069 99 V HN 0.032 nan 8.190 nan 0.000 0.441 100 T N 1.615 116.162 114.554 -0.012 0.000 2.921 100 T HA 0.706 4.961 4.350 -0.159 0.000 0.297 100 T C -0.933 173.755 174.700 -0.019 0.000 1.013 100 T CA -0.221 61.880 62.100 0.002 0.000 0.990 100 T CB 1.438 70.310 68.868 0.006 0.000 1.023 100 T HN 1.611 nan 8.240 nan 0.000 0.447 101 V N 3.227 123.138 119.914 -0.004 0.000 2.876 101 V HA 0.758 4.782 4.120 -0.159 0.000 0.312 101 V C -0.715 175.383 176.094 0.007 0.000 1.085 101 V CA -1.273 60.997 62.300 -0.051 0.000 0.945 101 V CB 2.016 33.731 31.823 -0.180 0.000 1.017 101 V HN 0.867 nan 8.190 nan 0.000 0.428 102 R N 4.169 124.665 120.500 -0.008 0.000 2.221 102 R HA 0.799 5.044 4.340 -0.159 0.000 0.327 102 R C -0.382 175.944 176.300 0.044 0.000 1.033 102 R CA 0.386 56.507 56.100 0.035 0.000 0.887 102 R CB 1.021 31.335 30.300 0.023 0.000 1.057 102 R HN 1.174 nan 8.270 nan 0.000 0.455 103 A N 4.061 126.957 122.820 0.126 0.000 2.454 103 A HA 0.371 4.596 4.320 -0.159 0.000 0.302 103 A C -1.040 176.681 177.584 0.228 0.000 1.079 103 A CA -1.069 51.074 52.037 0.177 0.000 0.731 103 A CB 1.278 20.477 19.000 0.332 0.000 1.299 103 A HN 0.921 nan 8.150 nan 0.000 0.413 104 N N 0.052 118.885 118.700 0.222 0.000 2.483 104 N HA 0.416 5.061 4.740 -0.159 0.000 0.264 104 N C -0.906 174.799 175.510 0.326 0.000 1.197 104 N CA 0.579 53.766 53.050 0.227 0.000 0.927 104 N CB 0.453 39.052 38.487 0.186 0.000 1.065 104 N HN 0.516 nan 8.380 nan 0.000 0.461 105 I N 1.090 121.800 120.570 0.234 0.000 2.498 105 I HA 0.428 4.503 4.170 -0.159 0.000 0.290 105 I C -0.384 175.768 176.117 0.060 0.000 1.032 105 I CA -1.100 60.257 61.300 0.095 0.000 1.073 105 I CB 1.941 39.979 38.000 0.063 0.000 1.251 105 I HN 0.455 nan 8.210 nan 0.000 0.426 106 A N 4.911 127.688 122.820 -0.072 0.000 2.279 106 A HA 0.742 4.966 4.320 -0.159 0.000 0.306 106 A C 0.269 177.749 177.584 -0.174 0.000 1.300 106 A CA -0.477 51.516 52.037 -0.074 0.000 0.925 106 A CB 0.448 19.380 19.000 -0.113 0.000 1.152 106 A HN 0.819 nan 8.150 nan 0.000 0.544 107 A N 4.047 126.862 122.820 -0.008 0.000 2.410 107 A HA 0.496 4.721 4.320 -0.159 0.000 0.292 107 A C 0.150 177.696 177.584 -0.064 0.000 1.232 107 A CA -0.194 51.845 52.037 0.004 0.000 0.893 107 A CB -0.504 18.514 19.000 0.030 0.000 1.131 107 A HN 0.763 nan 8.150 nan 0.000 0.530 108 I N 3.633 124.119 120.570 -0.139 0.000 2.436 108 I HA 0.074 4.149 4.170 -0.159 0.000 0.289 108 I C 1.397 177.528 176.117 0.022 0.000 1.083 108 I CA 0.190 61.423 61.300 -0.112 0.000 1.372 108 I CB 1.069 38.947 38.000 -0.203 0.000 1.408 108 I HN 0.839 nan 8.210 nan 0.000 0.516 109 T N 1.238 115.832 114.554 0.066 0.000 2.990 109 T HA 0.306 4.561 4.350 -0.159 0.000 0.249 109 T C 0.482 175.227 174.700 0.075 0.000 1.039 109 T CA -0.084 62.042 62.100 0.042 0.000 1.036 109 T CB 0.389 69.279 68.868 0.037 0.000 0.994 109 T HN 0.560 nan 8.240 nan 0.000 0.489 110 E N 0.644 120.924 120.200 0.133 0.000 2.372 110 E HA 0.569 4.824 4.350 -0.159 0.000 0.279 110 E C -1.452 175.269 176.600 0.202 0.000 0.946 110 E CA -0.738 55.752 56.400 0.150 0.000 0.769 110 E CB 2.474 32.234 29.700 0.100 0.000 1.230 110 E HN 0.324 nan 8.360 nan 0.000 0.442 111 S N 1.109 116.934 115.700 0.208 0.000 2.596 111 S HA 0.624 4.998 4.470 -0.159 0.000 0.270 111 S C -1.825 172.885 174.600 0.182 0.000 1.155 111 S CA -0.880 57.436 58.200 0.193 0.000 0.827 111 S CB 2.299 65.574 63.200 0.126 0.000 1.130 111 S HN 0.431 nan 8.310 nan 0.000 0.467 112 D N 0.278 120.780 120.400 0.169 0.000 2.478 112 D HA 0.395 4.940 4.640 -0.159 0.000 0.240 112 D C -0.914 175.494 176.300 0.179 0.000 1.364 112 D CA -0.255 53.838 54.000 0.155 0.000 0.987 112 D CB 0.828 41.691 40.800 0.106 0.000 1.328 112 D HN 0.766 nan 8.370 nan 0.000 0.584 113 K N 1.746 122.261 120.400 0.192 0.000 3.069 113 K HA -0.250 3.974 4.320 -0.159 0.000 0.267 113 K C 0.364 177.093 176.600 0.215 0.000 1.082 113 K CA 0.704 57.109 56.287 0.196 0.000 0.782 113 K CB -1.347 31.250 32.500 0.162 0.000 1.230 113 K HN 0.403 nan 8.250 nan 0.000 0.488 114 F N 0.145 120.090 119.950 -0.009 0.000 2.208 114 F HA 0.273 4.704 4.527 -0.160 0.000 0.282 114 F C 0.704 176.417 175.800 -0.144 0.000 1.071 114 F CA 0.141 58.077 58.000 -0.106 0.000 1.228 114 F CB 0.193 39.046 39.000 -0.245 0.000 1.088 114 F HN -0.053 nan 8.300 nan 0.000 0.512 115 F N 1.796 121.652 119.950 -0.157 0.000 2.496 115 F HA 0.250 4.683 4.527 -0.158 0.000 0.344 115 F C 0.151 175.835 175.800 -0.194 0.000 1.155 115 F CA -0.089 57.643 58.000 -0.447 0.000 1.302 115 F CB 0.169 38.891 39.000 -0.462 0.000 1.159 115 F HN -0.249 nan 8.300 nan 0.000 0.595 116 I N 1.782 122.185 120.570 -0.279 0.000 2.433 116 I HA 0.152 4.227 4.170 -0.159 0.000 0.292 116 I C -0.174 175.636 176.117 -0.511 0.000 1.001 116 I CA -0.720 60.402 61.300 -0.297 0.000 1.119 116 I CB 1.661 39.480 38.000 -0.301 0.000 1.289 116 I HN 0.597 nan 8.210 nan 0.000 0.438 117 N N 4.404 122.560 118.700 -0.907 0.000 2.452 117 N HA 0.072 4.717 4.740 -0.159 0.000 0.266 117 N C 0.967 176.158 175.510 -0.532 0.000 1.209 117 N CA 0.843 53.202 53.050 -1.151 0.000 0.929 117 N CB 0.517 38.129 38.487 -1.458 0.000 1.063 117 N HN 0.997 nan 8.380 nan 0.000 0.472 118 G N 2.115 110.684 108.800 -0.385 0.000 2.160 118 G HA2 -0.330 3.535 3.960 -0.159 0.000 0.251 118 G HA3 -0.330 3.535 3.960 -0.159 0.000 0.251 118 G C 0.865 175.647 174.900 -0.196 0.000 1.008 118 G CA 0.672 45.650 45.100 -0.205 0.000 0.724 118 G HN 0.750 nan 8.290 nan 0.000 0.514 119 S N -0.822 114.672 115.700 -0.344 0.000 2.436 119 S HA 0.049 4.424 4.470 -0.159 0.000 0.228 119 S C 1.340 175.794 174.600 -0.243 0.000 1.014 119 S CA 1.302 59.308 58.200 -0.323 0.000 0.950 119 S CB -0.179 62.586 63.200 -0.724 0.000 0.784 119 S HN 1.228 nan 8.310 nan 0.000 0.504 120 N N -0.207 118.294 118.700 -0.332 0.000 2.984 120 N HA -0.104 4.541 4.740 -0.159 0.000 0.227 120 N C -0.315 174.919 175.510 -0.460 0.000 0.903 120 N CA 1.384 54.265 53.050 -0.282 0.000 0.995 120 N CB -1.372 37.028 38.487 -0.146 0.000 1.065 120 N HN 0.873 nan 8.380 nan 0.000 0.585 121 W N -0.133 120.912 121.300 -0.425 0.000 2.639 121 W HA 0.705 5.269 4.660 -0.159 0.000 0.347 121 W C 0.015 176.412 176.519 -0.203 0.000 1.067 121 W CA -0.520 56.582 57.345 -0.405 0.000 1.218 121 W CB 0.706 29.979 29.460 -0.312 0.000 1.393 121 W HN -0.124 nan 8.180 nan 0.000 0.557 122 E N 1.134 121.486 120.200 0.252 0.000 2.601 122 E HA 0.343 4.598 4.350 -0.159 0.000 0.219 122 E C 0.539 177.386 176.600 0.411 0.000 0.964 122 E CA 0.033 56.511 56.400 0.130 0.000 1.050 122 E CB 1.419 31.095 29.700 -0.040 0.000 1.068 122 E HN 0.645 nan 8.360 nan 0.000 0.496 123 G N 0.028 109.152 108.800 0.540 0.000 2.606 123 G HA2 0.641 4.506 3.960 -0.159 0.000 0.300 123 G HA3 0.641 4.506 3.960 -0.159 0.000 0.300 123 G C -1.762 173.262 174.900 0.206 0.000 1.360 123 G CA -0.677 44.638 45.100 0.359 0.000 0.783 123 G HN 0.060 nan 8.290 nan 0.000 0.484 124 I N -0.650 120.013 120.570 0.156 0.000 2.722 124 I HA 0.709 4.784 4.170 -0.159 0.000 0.295 124 I C -1.840 174.413 176.117 0.227 0.000 1.161 124 I CA -1.229 60.134 61.300 0.105 0.000 1.032 124 I CB 2.267 40.395 38.000 0.213 0.000 1.244 124 I HN 0.506 nan 8.210 nan 0.000 0.421 125 L N 7.376 128.679 121.223 0.133 0.000 2.353 125 L HA 0.682 4.927 4.340 -0.159 0.000 0.270 125 L C -0.232 176.671 176.870 0.055 0.000 1.003 125 L CA -0.020 54.891 54.840 0.118 0.000 0.862 125 L CB 1.207 43.195 42.059 -0.118 0.000 1.221 125 L HN 0.638 nan 8.230 nan 0.000 0.430 126 G N 4.787 113.676 108.800 0.149 0.000 2.351 126 G HA2 0.404 4.269 3.960 -0.159 0.000 0.287 126 G HA3 0.404 4.269 3.960 -0.159 0.000 0.287 126 G C 0.357 175.298 174.900 0.070 0.000 1.159 126 G CA -0.386 44.790 45.100 0.126 0.000 0.929 126 G HN 0.719 nan 8.290 nan 0.000 0.435 127 L N 1.977 123.200 121.223 0.000 0.000 2.640 127 L HA 0.275 4.520 4.340 -0.159 0.000 0.230 127 L C 1.851 178.751 176.870 0.049 0.000 1.123 127 L CA -0.097 54.708 54.840 -0.059 0.000 0.900 127 L CB -0.011 41.817 42.059 -0.385 0.000 1.146 127 L HN 0.588 nan 8.230 nan 0.000 0.484 128 A N -0.900 121.931 122.820 0.018 0.000 2.336 128 A HA 0.477 4.701 4.320 -0.159 0.000 0.278 128 A C -0.689 176.748 177.584 -0.245 0.000 1.371 128 A CA -0.051 51.832 52.037 -0.256 0.000 0.842 128 A CB 0.121 19.026 19.000 -0.158 0.000 1.363 128 A HN 0.072 nan 8.150 nan 0.000 0.517 129 Y N -2.514 117.689 120.300 -0.162 0.000 2.545 129 Y HA 0.488 4.942 4.550 -0.160 0.000 0.324 129 Y C 1.673 177.559 175.900 -0.024 0.000 1.220 129 Y CA 0.068 58.133 58.100 -0.058 0.000 1.290 129 Y CB 1.067 39.489 38.460 -0.063 0.000 1.355 129 Y HN 0.657 nan 8.280 nan 0.000 0.516 130 A N -0.027 122.914 122.820 0.202 0.000 1.948 130 A HA -0.250 3.975 4.320 -0.159 0.000 0.220 130 A C 1.956 179.583 177.584 0.071 0.000 1.177 130 A CA 2.168 54.272 52.037 0.112 0.000 0.636 130 A CB -0.790 18.270 19.000 0.100 0.000 0.815 130 A HN 0.942 nan 8.150 nan 0.000 0.449 131 E N -0.172 120.078 120.200 0.083 0.000 2.171 131 E HA -0.200 4.055 4.350 -0.159 0.000 0.197 131 E C 1.506 178.128 176.600 0.036 0.000 0.997 131 E CA 1.583 58.019 56.400 0.060 0.000 0.810 131 E CB -0.228 29.524 29.700 0.086 0.000 0.738 131 E HN 0.865 nan 8.360 nan 0.000 0.467 132 I N -2.849 117.715 120.570 -0.010 0.000 3.941 132 I HA 0.383 4.458 4.170 -0.159 0.000 0.335 132 I C 0.447 176.498 176.117 -0.109 0.000 1.402 132 I CA -0.591 60.644 61.300 -0.107 0.000 1.112 132 I CB 0.492 38.282 38.000 -0.350 0.000 1.043 132 I HN -0.143 nan 8.210 nan 0.000 0.395 133 A N 2.014 124.806 122.820 -0.046 0.000 2.407 133 A HA 0.601 4.826 4.320 -0.159 0.000 0.248 133 A C 0.102 177.648 177.584 -0.063 0.000 1.082 133 A CA -0.321 51.698 52.037 -0.030 0.000 0.785 133 A CB 0.420 19.437 19.000 0.028 0.000 1.020 133 A HN 0.334 nan 8.150 nan 0.000 0.489 134 R N 1.891 122.338 120.500 -0.089 0.000 2.604 134 R HA 0.400 4.645 4.340 -0.159 0.000 0.287 134 R C -2.193 174.082 176.300 -0.042 0.000 0.970 134 R CA -2.343 53.677 56.100 -0.132 0.000 0.946 134 R CB 0.704 30.823 30.300 -0.302 0.000 1.127 134 R HN 0.484 nan 8.270 nan 0.000 0.473 135 P HA -0.040 nan 4.420 nan 0.000 0.229 135 P C -0.641 176.627 177.300 -0.053 0.000 1.160 135 P CA 0.904 63.964 63.100 -0.066 0.000 0.777 135 P CB 0.349 32.041 31.700 -0.014 0.000 0.814 136 D N -2.596 117.790 120.400 -0.024 0.000 2.692 136 D HA 0.114 4.659 4.640 -0.159 0.000 0.303 136 D C -0.221 176.079 176.300 -0.000 0.000 1.278 136 D CA -0.696 53.294 54.000 -0.016 0.000 0.852 136 D CB -0.297 40.499 40.800 -0.006 0.000 1.375 136 D HN -0.300 nan 8.370 nan 0.000 0.453 137 D N -0.852 119.550 120.400 0.004 0.000 2.378 137 D HA -0.094 4.451 4.640 -0.159 0.000 0.227 137 D C 1.191 177.507 176.300 0.027 0.000 1.012 137 D CA 0.799 54.809 54.000 0.017 0.000 0.905 137 D CB -0.351 40.458 40.800 0.015 0.000 0.895 137 D HN 0.286 nan 8.370 nan 0.000 0.532 138 S N -0.796 114.919 115.700 0.024 0.000 2.548 138 S HA 0.051 4.426 4.470 -0.159 0.000 0.215 138 S C 0.757 175.381 174.600 0.040 0.000 0.976 138 S CA -0.675 57.542 58.200 0.029 0.000 0.908 138 S CB -0.426 62.787 63.200 0.022 0.000 0.781 138 S HN 0.197 nan 8.310 nan 0.000 0.519 139 L N 3.380 124.631 121.223 0.047 0.000 2.385 139 L HA 0.354 4.599 4.340 -0.159 0.000 0.285 139 L C 0.260 177.177 176.870 0.078 0.000 1.125 139 L CA -0.061 54.819 54.840 0.066 0.000 0.890 139 L CB -0.072 42.033 42.059 0.076 0.000 1.251 139 L HN 0.269 nan 8.230 nan 0.000 0.445 140 E N 6.242 126.485 120.200 0.073 0.000 2.585 140 E HA 0.015 4.270 4.350 -0.159 0.000 0.252 140 E C -2.092 174.571 176.600 0.105 0.000 0.981 140 E CA -1.294 55.151 56.400 0.075 0.000 0.943 140 E CB 0.524 30.253 29.700 0.049 0.000 0.923 140 E HN 0.434 nan 8.360 nan 0.000 0.486 141 P HA -0.066 nan 4.420 nan 0.000 0.269 141 P C 0.018 177.412 177.300 0.156 0.000 1.215 141 P CA -0.089 63.107 63.100 0.161 0.000 0.780 141 P CB 0.383 32.170 31.700 0.146 0.000 0.898 142 F N 2.161 122.141 119.950 0.049 0.000 2.063 142 F HA -0.258 4.174 4.527 -0.159 0.000 0.298 142 F C 1.952 177.727 175.800 -0.041 0.000 1.109 142 F CA 1.608 59.578 58.000 -0.050 0.000 1.212 142 F CB -0.732 38.138 39.000 -0.215 0.000 0.973 142 F HN 0.239 nan 8.300 nan 0.000 0.480 143 F N 1.208 121.125 119.950 -0.055 0.000 2.216 143 F HA -0.153 4.280 4.527 -0.157 0.000 0.300 143 F C 1.892 177.592 175.800 -0.168 0.000 1.085 143 F CA 2.015 59.928 58.000 -0.145 0.000 1.326 143 F CB -0.549 38.445 39.000 -0.010 0.000 1.027 143 F HN 0.022 nan 8.300 nan 0.000 0.497 144 D N -1.010 119.405 120.400 0.026 0.000 2.123 144 D HA -0.144 4.400 4.640 -0.159 0.000 0.200 144 D C 2.367 178.574 176.300 -0.155 0.000 0.976 144 D CA 1.461 55.460 54.000 -0.001 0.000 0.831 144 D CB -0.250 40.597 40.800 0.078 0.000 0.974 144 D HN 0.119 nan 8.370 nan 0.000 0.469 145 S N 0.279 115.838 115.700 -0.235 0.000 2.383 145 S HA -0.133 4.241 4.470 -0.159 0.000 0.229 145 S C 1.801 176.154 174.600 -0.411 0.000 1.030 145 S CA 0.504 58.535 58.200 -0.281 0.000 1.002 145 S CB -0.234 62.802 63.200 -0.274 0.000 0.829 145 S HN 0.224 nan 8.310 nan 0.000 0.467 146 L N 1.537 122.353 121.223 -0.678 0.000 2.072 146 L HA 0.031 4.275 4.340 -0.159 0.000 0.205 146 L C 2.088 178.686 176.870 -0.453 0.000 1.079 146 L CA 1.420 55.854 54.840 -0.678 0.000 0.752 146 L CB -0.452 41.011 42.059 -0.994 0.000 0.906 146 L HN 0.103 nan 8.230 nan 0.000 0.436 147 V N -0.414 119.233 119.914 -0.445 0.000 2.427 147 V HA -0.226 3.798 4.120 -0.159 0.000 0.248 147 V C 2.669 178.688 176.094 -0.125 0.000 1.051 147 V CA 1.773 63.928 62.300 -0.242 0.000 1.048 147 V CB -0.610 31.127 31.823 -0.143 0.000 0.666 147 V HN 0.366 nan 8.190 nan 0.000 0.456 148 K N 0.265 120.589 120.400 -0.126 0.000 2.026 148 K HA -0.162 4.063 4.320 -0.159 0.000 0.208 148 K C 2.156 178.705 176.600 -0.085 0.000 1.048 148 K CA 1.596 57.838 56.287 -0.074 0.000 0.929 148 K CB -0.234 32.226 32.500 -0.068 0.000 0.713 148 K HN 0.557 nan 8.250 nan 0.000 0.439 149 Q N -0.530 119.192 119.800 -0.131 0.000 2.392 149 Q HA 0.060 4.305 4.340 -0.159 0.000 0.203 149 Q C 0.404 176.310 176.000 -0.157 0.000 0.917 149 Q CA 0.681 56.407 55.803 -0.129 0.000 0.939 149 Q CB 0.810 29.471 28.738 -0.128 0.000 1.063 149 Q HN 0.385 nan 8.270 nan 0.000 0.516 150 T N -4.039 110.418 114.554 -0.160 0.000 2.645 150 T HA 0.260 4.515 4.350 -0.159 0.000 0.273 150 T C 0.016 174.650 174.700 -0.111 0.000 0.960 150 T CA -0.711 61.283 62.100 -0.177 0.000 1.051 150 T CB 0.849 69.639 68.868 -0.130 0.000 1.366 150 T HN 0.121 nan 8.240 nan 0.000 0.536 151 H N -1.165 117.885 119.070 -0.033 0.000 2.592 151 H HA 0.479 4.939 4.556 -0.159 0.000 0.279 151 H C -0.038 175.293 175.328 0.005 0.000 1.089 151 H CA -0.557 55.484 56.048 -0.011 0.000 1.150 151 H CB 0.600 30.363 29.762 0.002 0.000 1.575 151 H HN 0.197 nan 8.280 nan 0.000 0.547 152 V N 3.652 123.618 119.914 0.087 0.000 2.540 152 V HA -0.005 4.020 4.120 -0.159 0.000 0.297 152 V C -1.738 174.404 176.094 0.081 0.000 1.024 152 V CA -1.196 61.146 62.300 0.071 0.000 1.105 152 V CB 0.496 32.306 31.823 -0.020 0.000 0.938 152 V HN 0.204 nan 8.190 nan 0.000 0.482 153 P HA 0.032 nan 4.420 nan 0.000 0.269 153 P C -0.071 177.352 177.300 0.204 0.000 1.217 153 P CA -0.207 62.978 63.100 0.142 0.000 0.783 153 P CB 0.320 32.109 31.700 0.149 0.000 0.898 154 N N 2.166 120.996 118.700 0.217 0.000 3.245 154 N HA 0.222 4.867 4.740 -0.159 0.000 0.296 154 N C -0.870 174.836 175.510 0.328 0.000 1.254 154 N CA -0.019 53.244 53.050 0.356 0.000 1.190 154 N CB -1.250 37.391 38.487 0.257 0.000 1.460 154 N HN 0.316 nan 8.380 nan 0.000 0.538 155 L N -1.364 120.082 121.223 0.372 0.000 2.789 155 L HA 0.674 4.919 4.340 -0.159 0.000 0.258 155 L C -1.634 175.332 176.870 0.161 0.000 0.966 155 L CA -1.199 53.693 54.840 0.086 0.000 0.916 155 L CB 1.092 43.139 42.059 -0.019 0.000 1.475 155 L HN -0.017 nan 8.230 nan 0.000 0.418 156 F N -0.172 119.684 119.950 -0.157 0.000 2.629 156 F HA 0.967 5.398 4.527 -0.159 0.000 0.316 156 F C -0.669 175.053 175.800 -0.130 0.000 1.081 156 F CA -0.580 57.338 58.000 -0.136 0.000 0.954 156 F CB 1.648 40.516 39.000 -0.220 0.000 1.337 156 F HN 0.677 nan 8.300 nan 0.000 0.474 157 S N 1.237 116.960 115.700 0.039 0.000 2.570 157 S HA 0.846 5.221 4.470 -0.159 0.000 0.286 157 S C -1.413 173.268 174.600 0.134 0.000 1.099 157 S CA -0.860 57.280 58.200 -0.100 0.000 0.913 157 S CB 1.952 64.901 63.200 -0.417 0.000 1.085 157 S HN 0.795 nan 8.310 nan 0.000 0.480 158 L N 1.779 123.059 121.223 0.095 0.000 2.356 158 L HA 0.552 4.796 4.340 -0.159 0.000 0.277 158 L C -0.387 176.584 176.870 0.168 0.000 0.996 158 L CA -0.394 54.526 54.840 0.135 0.000 0.822 158 L CB 1.981 44.105 42.059 0.109 0.000 1.256 158 L HN 0.741 nan 8.230 nan 0.000 0.413 159 Q N 5.043 124.929 119.800 0.144 0.000 2.413 159 Q HA 0.492 4.737 4.340 -0.159 0.000 0.258 159 Q C -1.700 174.223 176.000 -0.127 0.000 1.037 159 Q CA -0.539 55.305 55.803 0.067 0.000 0.764 159 Q CB 1.277 29.997 28.738 -0.031 0.000 1.217 159 Q HN 0.633 nan 8.270 nan 0.000 0.490 160 L N 3.658 124.758 121.223 -0.204 0.000 2.272 160 L HA 0.511 4.756 4.340 -0.159 0.000 0.289 160 L C -0.493 176.252 176.870 -0.208 0.000 1.032 160 L CA -0.838 53.719 54.840 -0.472 0.000 0.810 160 L CB 1.394 43.042 42.059 -0.685 0.000 1.205 160 L HN 0.664 nan 8.230 nan 0.000 0.422 161 c N 2.324 120.880 118.600 -0.073 0.000 2.370 161 c HA 0.637 5.111 4.570 -0.159 0.000 0.354 161 c C 1.278 175.505 174.090 0.229 0.000 1.218 161 c CA -0.673 55.648 56.329 -0.014 0.000 2.154 161 c CB 1.002 43.405 42.510 -0.178 0.000 2.391 161 c HN 0.956 nan 8.230 nan 0.000 0.540 162 G N 1.062 110.029 108.800 0.279 0.000 2.583 162 G HA2 0.483 4.347 3.960 -0.159 0.000 0.275 162 G HA3 0.483 4.347 3.960 -0.159 0.000 0.275 162 G C 0.114 175.239 174.900 0.374 0.000 1.342 162 G CA 0.156 45.461 45.100 0.343 0.000 1.030 162 G HN 1.180 nan 8.290 nan 0.000 0.520 163 A N -2.382 120.562 122.820 0.208 0.000 2.313 163 A HA 0.592 4.816 4.320 -0.159 0.000 0.261 163 A C 1.416 178.984 177.584 -0.027 0.000 1.090 163 A CA 0.921 53.026 52.037 0.114 0.000 0.807 163 A CB 0.032 19.065 19.000 0.055 0.000 1.055 163 A HN 2.522 nan 8.150 nan 0.000 0.492 164 G N -1.391 107.363 108.800 -0.076 0.000 2.157 164 G HA2 -0.183 3.682 3.960 -0.159 0.000 0.239 164 G HA3 -0.183 3.682 3.960 -0.159 0.000 0.239 164 G C -0.116 174.562 174.900 -0.370 0.000 0.982 164 G CA 0.205 45.155 45.100 -0.250 0.000 0.650 164 G HN 0.602 nan 8.290 nan 0.000 0.527 165 F N 2.115 122.067 119.950 0.004 0.000 2.399 165 F HA 0.529 4.960 4.527 -0.160 0.000 0.334 165 F C -1.250 174.550 175.800 -0.001 0.000 1.097 165 F CA -2.195 55.806 58.000 0.002 0.000 1.076 165 F CB 1.141 40.147 39.000 0.009 0.000 1.162 165 F HN -0.121 nan 8.300 nan 0.000 0.495 166 P HA 0.082 nan 4.420 nan 0.000 0.265 166 P C -1.023 176.328 177.300 0.085 0.000 1.222 166 P CA 0.159 63.312 63.100 0.088 0.000 0.767 166 P CB 0.409 32.149 31.700 0.066 0.000 0.801 167 L N 2.965 124.224 121.223 0.061 0.000 2.331 167 L HA 0.417 4.662 4.340 -0.159 0.000 0.275 167 L C 0.840 177.725 176.870 0.025 0.000 1.022 167 L CA -0.696 54.169 54.840 0.041 0.000 0.812 167 L CB 1.302 43.383 42.059 0.038 0.000 1.257 167 L HN 0.386 nan 8.230 nan 0.000 0.435 175 S N -2.271 113.441 115.700 0.020 0.000 1.797 175 S HA -0.273 4.102 4.470 -0.159 0.000 0.222 175 S C 0.610 175.217 174.600 0.011 0.000 0.922 175 S CA 3.102 61.308 58.200 0.009 0.000 1.575 175 S CB -1.887 61.313 63.200 -0.000 0.000 2.104 175 S HN 2.461 nan 8.310 nan 0.000 0.544 176 V N -1.691 118.210 119.914 -0.023 0.000 3.078 176 V HA 0.992 5.017 4.120 -0.159 0.000 0.311 176 V C 0.095 176.214 176.094 0.042 0.000 1.138 176 V CA 0.058 62.371 62.300 0.021 0.000 1.007 176 V CB 1.726 33.511 31.823 -0.062 0.000 1.045 176 V HN 0.905 nan 8.190 nan 0.000 0.432 177 G N -0.502 108.387 108.800 0.149 0.000 2.730 177 G HA2 0.980 4.845 3.960 -0.159 0.000 0.289 177 G HA3 0.980 4.845 3.960 -0.159 0.000 0.289 177 G C -0.365 174.624 174.900 0.148 0.000 1.341 177 G CA -0.403 44.767 45.100 0.116 0.000 0.932 177 G HN 1.769 nan 8.290 nan 0.000 0.481 178 G N -1.380 107.445 108.800 0.041 0.000 2.428 178 G HA2 0.562 4.427 3.960 -0.159 0.000 0.304 178 G HA3 0.562 4.427 3.960 -0.159 0.000 0.304 178 G C -1.372 173.496 174.900 -0.053 0.000 1.303 178 G CA -0.180 44.887 45.100 -0.055 0.000 0.825 178 G HN 1.113 nan 8.290 nan 0.000 0.484 179 S N -0.284 115.381 115.700 -0.058 0.000 2.538 179 S HA 0.640 5.014 4.470 -0.159 0.000 0.288 179 S C -0.505 174.109 174.600 0.023 0.000 1.108 179 S CA -0.491 57.700 58.200 -0.014 0.000 0.971 179 S CB 1.695 64.885 63.200 -0.016 0.000 1.041 179 S HN 0.752 nan 8.310 nan 0.000 0.483 180 M N 4.656 124.277 119.600 0.035 0.000 2.036 180 M HA 0.454 4.839 4.480 -0.159 0.000 0.337 180 M C -1.575 174.780 176.300 0.091 0.000 1.012 180 M CA -0.685 54.652 55.300 0.062 0.000 0.962 180 M CB 0.110 32.713 32.600 0.005 0.000 1.423 180 M HN 0.443 nan 8.290 nan 0.000 0.405 181 I N 6.674 127.311 120.570 0.112 0.000 2.308 181 I HA 0.222 4.297 4.170 -0.159 0.000 0.293 181 I C -0.076 176.083 176.117 0.069 0.000 1.078 181 I CA -0.222 61.111 61.300 0.054 0.000 1.292 181 I CB -0.013 37.968 38.000 -0.032 0.000 1.423 181 I HN 0.722 nan 8.210 nan 0.000 0.493 182 I N 5.497 126.140 120.570 0.121 0.000 2.352 182 I HA 0.356 4.431 4.170 -0.159 0.000 0.290 182 I C 1.181 177.400 176.117 0.170 0.000 1.036 182 I CA 0.254 61.693 61.300 0.231 0.000 1.336 182 I CB 1.032 39.171 38.000 0.232 0.000 1.407 182 I HN 0.864 nan 8.210 nan 0.000 0.497 183 G N 3.832 112.761 108.800 0.215 0.000 2.159 183 G HA2 -0.059 3.806 3.960 -0.159 0.000 0.227 183 G HA3 -0.059 3.806 3.960 -0.159 0.000 0.227 183 G C 0.178 175.076 174.900 -0.003 0.000 0.986 183 G CA -0.269 44.931 45.100 0.167 0.000 0.651 183 G HN 1.172 nan 8.290 nan 0.000 0.523 184 G N -1.264 107.360 108.800 -0.295 0.000 2.427 184 G HA2 0.616 4.481 3.960 -0.159 0.000 0.306 184 G HA3 0.616 4.481 3.960 -0.159 0.000 0.306 184 G C -1.670 172.960 174.900 -0.451 0.000 1.280 184 G CA -0.320 44.490 45.100 -0.483 0.000 0.837 184 G HN 0.786 nan 8.290 nan 0.000 0.482 185 I N 0.831 121.243 120.570 -0.264 0.000 2.545 185 I HA 0.376 4.451 4.170 -0.159 0.000 0.292 185 I C -1.396 174.882 176.117 0.269 0.000 1.040 185 I CA -0.639 60.682 61.300 0.035 0.000 1.068 185 I CB 2.402 40.459 38.000 0.096 0.000 1.251 185 I HN 0.379 nan 8.210 nan 0.000 0.424 186 D N 5.037 125.646 120.400 0.348 0.000 2.414 186 D HA 0.222 4.766 4.640 -0.159 0.000 0.232 186 D C 0.695 177.151 176.300 0.260 0.000 1.070 186 D CA -0.228 53.992 54.000 0.366 0.000 0.839 186 D CB 0.942 41.878 40.800 0.226 0.000 1.079 186 D HN 0.587 nan 8.370 nan 0.000 0.521 187 H N 1.563 120.707 119.070 0.125 0.000 2.524 187 H HA -0.080 4.381 4.556 -0.158 0.000 0.282 187 H C 1.838 176.986 175.328 -0.299 0.000 1.016 187 H CA 0.974 56.943 56.048 -0.133 0.000 1.270 187 H CB 0.601 30.289 29.762 -0.124 0.000 1.394 187 H HN 0.392 nan 8.280 nan 0.000 0.568 188 S N 0.813 116.486 115.700 -0.045 0.000 2.515 188 S HA -0.022 4.352 4.470 -0.159 0.000 0.231 188 S C 1.808 176.296 174.600 -0.187 0.000 0.987 188 S CA 0.268 58.401 58.200 -0.110 0.000 0.936 188 S CB -0.435 62.734 63.200 -0.052 0.000 0.766 188 S HN 0.310 nan 8.310 nan 0.000 0.528 189 L N 0.445 121.514 121.223 -0.257 0.000 2.591 189 L HA 0.332 4.577 4.340 -0.159 0.000 0.228 189 L C 0.355 177.056 176.870 -0.281 0.000 1.133 189 L CA -0.287 54.326 54.840 -0.378 0.000 0.880 189 L CB -0.552 41.066 42.059 -0.735 0.000 1.033 189 L HN 0.591 nan 8.230 nan 0.000 0.450 190 Y N -2.500 117.633 120.300 -0.279 0.000 2.638 190 Y HA 0.671 5.126 4.550 -0.158 0.000 0.335 190 Y C -0.354 175.485 175.900 -0.101 0.000 1.155 190 Y CA -1.456 56.549 58.100 -0.159 0.000 1.046 190 Y CB 0.936 39.381 38.460 -0.025 0.000 1.303 190 Y HN -0.087 nan 8.280 nan 0.000 0.460 191 T N -0.895 113.692 114.554 0.055 0.000 2.926 191 T HA 0.809 5.063 4.350 -0.159 0.000 0.289 191 T C 0.470 175.268 174.700 0.164 0.000 1.054 191 T CA -0.244 61.847 62.100 -0.014 0.000 1.015 191 T CB 1.068 69.888 68.868 -0.080 0.000 1.167 191 T HN 2.334 nan 8.240 nan 0.000 0.526 192 G N 1.493 110.353 108.800 0.100 0.000 2.598 192 G HA2 -0.016 3.848 3.960 -0.159 0.000 0.244 192 G HA3 -0.016 3.848 3.960 -0.159 0.000 0.244 192 G C -0.059 174.964 174.900 0.204 0.000 1.302 192 G CA -0.194 44.991 45.100 0.142 0.000 0.903 192 G HN 1.951 nan 8.290 nan 0.000 0.575 193 S N -0.826 114.971 115.700 0.162 0.000 2.651 193 S HA 0.742 5.117 4.470 -0.159 0.000 0.291 193 S C 0.136 174.683 174.600 -0.089 0.000 1.141 193 S CA -0.821 57.402 58.200 0.038 0.000 1.027 193 S CB 2.007 65.131 63.200 -0.127 0.000 1.043 193 S HN 0.844 nan 8.310 nan 0.000 0.530 194 L N 1.569 122.607 121.223 -0.309 0.000 2.331 194 L HA 0.340 4.585 4.340 -0.159 0.000 0.278 194 L C -1.010 175.421 176.870 -0.731 0.000 1.106 194 L CA -0.259 54.243 54.840 -0.564 0.000 0.824 194 L CB 0.298 41.932 42.059 -0.708 0.000 1.142 194 L HN 0.712 nan 8.230 nan 0.000 0.443 195 W N 3.021 123.857 121.300 -0.774 0.000 2.573 195 W HA 0.456 5.022 4.660 -0.156 0.000 0.326 195 W C -0.753 175.161 176.519 -1.009 0.000 1.049 195 W CA -0.247 56.540 57.345 -0.929 0.000 1.220 195 W CB 1.010 29.587 29.460 -1.471 0.000 1.373 195 W HN 0.206 nan 8.180 nan 0.000 0.507 196 Y N 1.367 121.588 120.300 -0.131 0.000 2.377 196 Y HA 0.535 4.989 4.550 -0.159 0.000 0.339 196 Y C 0.455 176.595 175.900 0.400 0.000 1.011 196 Y CA -0.855 57.289 58.100 0.073 0.000 1.093 196 Y CB 2.305 40.758 38.460 -0.013 0.000 1.201 196 Y HN 0.156 nan 8.280 nan 0.000 0.455 197 T N 5.188 120.085 114.554 0.572 0.000 2.841 197 T HA 0.481 4.736 4.350 -0.159 0.000 0.283 197 T C -2.871 171.997 174.700 0.280 0.000 1.000 197 T CA -2.608 59.757 62.100 0.442 0.000 0.977 197 T CB 1.029 70.126 68.868 0.382 0.000 0.979 197 T HN 0.229 nan 8.240 nan 0.000 0.446 198 P HA 0.261 nan 4.420 nan 0.000 0.269 198 P C -0.364 177.037 177.300 0.168 0.000 1.209 198 P CA -0.175 63.020 63.100 0.158 0.000 0.776 198 P CB 0.279 32.054 31.700 0.125 0.000 0.876 199 I N 3.541 124.213 120.570 0.171 0.000 2.505 199 I HA 0.073 4.148 4.170 -0.159 0.000 0.287 199 I C 2.102 178.316 176.117 0.161 0.000 1.104 199 I CA -0.018 61.406 61.300 0.207 0.000 1.387 199 I CB 0.358 38.510 38.000 0.254 0.000 1.404 199 I HN 0.363 nan 8.210 nan 0.000 0.528 200 R N 5.302 125.911 120.500 0.181 0.000 2.081 200 R HA 0.008 4.253 4.340 -0.159 0.000 0.235 200 R C 0.728 177.096 176.300 0.112 0.000 1.131 200 R CA 1.284 57.471 56.100 0.147 0.000 0.960 200 R CB 0.185 30.592 30.300 0.179 0.000 0.856 200 R HN 0.638 nan 8.270 nan 0.000 0.436 201 R N 0.062 120.657 120.500 0.159 0.000 2.579 201 R HA 0.075 4.319 4.340 -0.159 0.000 0.260 201 R C -1.608 174.773 176.300 0.135 0.000 1.103 201 R CA -0.396 55.751 56.100 0.078 0.000 0.942 201 R CB 1.218 31.525 30.300 0.011 0.000 1.251 201 R HN -0.067 nan 8.270 nan 0.000 0.450 202 E N 4.903 125.015 120.200 -0.146 0.000 1.842 202 E HA 0.037 4.292 4.350 -0.159 0.000 0.278 202 E C -0.139 176.377 176.600 -0.140 0.000 1.171 202 E CA 0.166 56.221 56.400 -0.576 0.000 1.127 202 E CB 0.112 29.156 29.700 -1.094 0.000 1.100 202 E HN 0.465 nan 8.360 nan 0.000 0.456 203 W N 1.302 122.517 121.300 -0.141 0.000 4.494 203 W HA 0.197 4.757 4.660 -0.166 0.000 0.168 203 W C -0.092 176.408 176.519 -0.032 0.000 3.366 203 W CA -0.370 56.934 57.345 -0.069 0.000 1.386 203 W CB -0.794 28.615 29.460 -0.086 0.000 2.045 203 W HN 0.022 nan 8.180 nan 0.000 0.415 204 Y N 0.928 120.927 120.300 -0.500 0.000 2.279 204 Y HA 0.128 4.587 4.550 -0.153 0.000 0.350 204 Y C 0.042 175.838 175.900 -0.173 0.000 1.288 204 Y CA 0.105 57.945 58.100 -0.433 0.000 1.547 204 Y CB -0.157 37.871 38.460 -0.721 0.000 1.381 204 Y HN -0.115 nan 8.280 nan 0.000 0.630 205 Y N 0.951 121.432 120.300 0.301 0.000 2.594 205 Y HA 0.112 4.566 4.550 -0.161 0.000 0.344 205 Y C 0.447 176.484 175.900 0.229 0.000 1.185 205 Y CA -0.251 58.046 58.100 0.328 0.000 1.565 205 Y CB -0.256 38.429 38.460 0.376 0.000 1.415 205 Y HN 0.426 nan 8.280 nan 0.000 0.488 206 E N 3.061 123.451 120.200 0.317 0.000 2.249 206 E HA 0.518 4.773 4.350 -0.159 0.000 0.280 206 E C -0.748 176.002 176.600 0.249 0.000 1.016 206 E CA -0.581 55.976 56.400 0.262 0.000 0.830 206 E CB 0.992 30.928 29.700 0.394 0.000 1.081 206 E HN 0.444 nan 8.360 nan 0.000 0.395 207 V N 1.462 121.489 119.914 0.188 0.000 3.105 207 V HA 0.633 4.657 4.120 -0.159 0.000 0.311 207 V C -0.769 175.393 176.094 0.114 0.000 1.282 207 V CA -0.972 61.419 62.300 0.151 0.000 1.065 207 V CB 1.849 33.750 31.823 0.131 0.000 1.136 207 V HN 0.548 nan 8.190 nan 0.000 0.469 208 I N 1.534 122.149 120.570 0.075 0.000 2.478 208 I HA 0.492 4.567 4.170 -0.159 0.000 0.287 208 I C -0.764 175.355 176.117 0.004 0.000 1.042 208 I CA -0.308 61.030 61.300 0.064 0.000 1.067 208 I CB 1.767 39.810 38.000 0.071 0.000 1.233 208 I HN 0.580 nan 8.210 nan 0.000 0.431 209 I N 6.315 126.895 120.570 0.017 0.000 2.342 209 I HA 0.151 4.226 4.170 -0.159 0.000 0.291 209 I C 1.195 177.334 176.117 0.037 0.000 1.010 209 I CA -0.239 61.035 61.300 -0.043 0.000 1.308 209 I CB 1.605 39.558 38.000 -0.077 0.000 1.400 209 I HN 0.492 nan 8.210 nan 0.000 0.488 210 V N 2.733 122.630 119.914 -0.028 0.000 3.605 210 V HA 0.411 4.435 4.120 -0.159 0.000 0.284 210 V C 0.477 176.565 176.094 -0.010 0.000 1.386 210 V CA -0.001 62.312 62.300 0.023 0.000 1.053 210 V CB -0.158 31.656 31.823 -0.015 0.000 0.857 210 V HN 0.887 nan 8.190 nan 0.000 0.436 211 R N -0.623 119.790 120.500 -0.144 0.000 2.728 211 R HA 0.703 4.948 4.340 -0.159 0.000 0.274 211 R C -2.554 173.513 176.300 -0.388 0.000 1.032 211 R CA -0.340 55.602 56.100 -0.263 0.000 0.866 211 R CB 2.509 32.456 30.300 -0.590 0.000 1.263 211 R HN 0.005 nan 8.270 nan 0.000 0.475 212 V N 1.770 121.448 119.914 -0.392 0.000 2.777 212 V HA 0.465 4.490 4.120 -0.159 0.000 0.306 212 V C -1.113 174.904 176.094 -0.129 0.000 1.112 212 V CA -0.723 61.381 62.300 -0.327 0.000 0.917 212 V CB 2.128 33.580 31.823 -0.618 0.000 1.018 212 V HN 0.777 nan 8.190 nan 0.000 0.426 213 E N 4.090 124.272 120.200 -0.031 0.000 2.293 213 E HA 0.642 4.897 4.350 -0.159 0.000 0.270 213 E C -1.494 175.107 176.600 0.001 0.000 0.879 213 E CA -0.719 55.684 56.400 0.005 0.000 0.756 213 E CB 3.104 32.851 29.700 0.078 0.000 1.208 213 E HN 0.510 nan 8.360 nan 0.000 0.428 214 I N 2.902 123.478 120.570 0.010 0.000 2.410 214 I HA 0.202 4.276 4.170 -0.159 0.000 0.286 214 I C -0.263 175.881 176.117 0.045 0.000 1.009 214 I CA -0.697 60.620 61.300 0.027 0.000 1.111 214 I CB 1.358 39.369 38.000 0.019 0.000 1.262 214 I HN 0.531 nan 8.210 nan 0.000 0.443 215 N N 4.945 123.684 118.700 0.066 0.000 2.716 215 N HA -0.208 4.437 4.740 -0.159 0.000 0.250 215 N C 1.001 176.539 175.510 0.047 0.000 1.033 215 N CA 1.434 54.523 53.050 0.064 0.000 0.727 215 N CB -0.707 37.819 38.487 0.066 0.000 0.950 215 N HN 1.158 nan 8.380 nan 0.000 0.541 216 G N -1.555 107.272 108.800 0.045 0.000 2.179 216 G HA2 -0.331 3.534 3.960 -0.159 0.000 0.260 216 G HA3 -0.331 3.534 3.960 -0.159 0.000 0.260 216 G C -0.220 174.696 174.900 0.027 0.000 0.977 216 G CA 0.694 45.820 45.100 0.043 0.000 0.641 216 G HN 0.621 nan 8.290 nan 0.000 0.533 217 Q N 1.001 120.812 119.800 0.019 0.000 2.271 217 Q HA 0.454 4.699 4.340 -0.159 0.000 0.258 217 Q C -0.815 175.182 176.000 -0.005 0.000 0.936 217 Q CA -0.910 54.896 55.803 0.005 0.000 0.909 217 Q CB 2.013 30.754 28.738 0.005 0.000 1.253 217 Q HN 0.292 nan 8.270 nan 0.000 0.440 218 D N 2.279 122.666 120.400 -0.022 0.000 2.531 218 D HA -0.069 4.476 4.640 -0.159 0.000 0.239 218 D C 0.675 176.975 176.300 -0.000 0.000 1.144 218 D CA 0.008 53.988 54.000 -0.032 0.000 0.869 218 D CB 0.981 41.755 40.800 -0.044 0.000 1.160 218 D HN 0.467 nan 8.370 nan 0.000 0.484 219 L N 4.145 125.383 121.223 0.025 0.000 2.275 219 L HA -0.054 4.191 4.340 -0.159 0.000 0.215 219 L C 1.060 177.968 176.870 0.065 0.000 1.119 219 L CA 1.146 56.019 54.840 0.056 0.000 0.790 219 L CB -0.437 41.685 42.059 0.105 0.000 0.919 219 L HN 0.628 nan 8.230 nan 0.000 0.443 220 K N -0.028 120.416 120.400 0.072 0.000 3.353 220 K HA -0.179 4.046 4.320 -0.159 0.000 0.272 220 K C -0.651 175.950 176.600 0.001 0.000 1.071 220 K CA 0.492 56.795 56.287 0.027 0.000 0.789 220 K CB -1.133 31.368 32.500 0.001 0.000 1.325 220 K HN 0.286 nan 8.250 nan 0.000 0.464 221 M N 0.257 119.849 119.600 -0.013 0.000 2.530 221 M HA 0.213 4.598 4.480 -0.159 0.000 0.307 221 M C -0.097 176.058 176.300 -0.242 0.000 1.161 221 M CA -1.039 54.173 55.300 -0.148 0.000 0.903 221 M CB 1.513 33.968 32.600 -0.242 0.000 1.711 221 M HN 0.021 nan 8.290 nan 0.000 0.451 222 D N 1.722 121.994 120.400 -0.214 0.000 2.662 222 D HA -0.068 4.477 4.640 -0.159 0.000 0.233 222 D C 1.150 177.234 176.300 -0.360 0.000 1.129 222 D CA 0.161 54.039 54.000 -0.203 0.000 0.851 222 D CB 0.845 41.554 40.800 -0.152 0.000 1.152 222 D HN 0.875 nan 8.370 nan 0.000 0.507 223 c N 3.899 122.355 118.600 -0.240 0.000 2.422 223 c HA -0.001 4.474 4.570 -0.159 0.000 0.286 223 c C 2.097 176.099 174.090 -0.147 0.000 1.412 223 c CA -0.234 55.960 56.329 -0.225 0.000 1.786 223 c CB -0.517 42.052 42.510 0.099 0.000 1.835 223 c HN 0.590 nan 8.230 nan 0.000 0.533 224 K N 0.984 121.329 120.400 -0.093 0.000 2.152 224 K HA -0.141 4.084 4.320 -0.159 0.000 0.206 224 K C 2.113 178.709 176.600 -0.006 0.000 1.048 224 K CA 1.656 57.954 56.287 0.018 0.000 0.933 224 K CB -0.188 32.352 32.500 0.068 0.000 0.721 224 K HN 0.587 nan 8.250 nan 0.000 0.447 225 E N 0.241 120.330 120.200 -0.184 0.000 2.110 225 E HA -0.175 4.079 4.350 -0.159 0.000 0.193 225 E C 1.966 178.531 176.600 -0.059 0.000 0.988 225 E CA 1.296 57.589 56.400 -0.179 0.000 0.804 225 E CB -0.408 29.114 29.700 -0.298 0.000 0.745 225 E HN 0.528 nan 8.360 nan 0.000 0.458 226 Y N 1.124 121.448 120.300 0.040 0.000 2.256 226 Y HA -0.117 4.394 4.550 -0.066 0.000 0.288 226 Y C 1.566 177.492 175.900 0.044 0.000 1.155 226 Y CA 0.722 58.840 58.100 0.030 0.000 1.203 226 Y CB 0.016 38.479 38.460 0.005 0.000 0.980 226 Y HN 0.049 nan 8.280 nan 0.000 0.530 227 N N -1.086 117.729 118.700 0.191 0.000 2.275 227 N HA 0.000 4.645 4.740 -0.159 0.000 0.236 227 N C -1.087 174.495 175.510 0.120 0.000 1.154 227 N CA -0.084 53.059 53.050 0.155 0.000 0.866 227 N CB 0.213 38.804 38.487 0.173 0.000 1.093 227 N HN 0.263 nan 8.380 nan 0.000 0.515 228 Y N 2.848 123.096 120.300 -0.086 0.000 2.404 228 Y HA 0.143 4.636 4.550 -0.094 0.000 0.344 228 Y C 0.700 176.457 175.900 -0.238 0.000 0.970 228 Y CA -0.736 57.168 58.100 -0.327 0.000 1.180 228 Y CB 0.637 38.872 38.460 -0.375 0.000 1.138 228 Y HN -0.015 nan 8.280 nan 0.000 0.510 229 D N 3.748 123.737 120.400 -0.686 0.000 2.349 229 D HA 0.078 4.622 4.640 -0.159 0.000 0.214 229 D C -0.493 175.782 176.300 -0.041 0.000 1.063 229 D CA 0.179 53.816 54.000 -0.606 0.000 0.847 229 D CB 0.148 40.595 40.800 -0.588 0.000 0.933 229 D HN 0.625 nan 8.370 nan 0.000 0.513 230 K N -2.022 118.368 120.400 -0.018 0.000 2.615 230 K HA 0.610 4.835 4.320 -0.159 0.000 0.291 230 K C -1.493 175.116 176.600 0.015 0.000 1.017 230 K CA -0.867 55.475 56.287 0.092 0.000 0.882 230 K CB 1.271 33.860 32.500 0.149 0.000 1.522 230 K HN -0.188 nan 8.250 nan 0.000 0.412 231 S N 0.953 116.680 115.700 0.046 0.000 2.532 231 S HA 0.660 5.034 4.470 -0.159 0.000 0.299 231 S C -0.533 174.072 174.600 0.008 0.000 1.105 231 S CA -0.852 57.358 58.200 0.016 0.000 1.018 231 S CB 0.569 63.798 63.200 0.049 0.000 1.021 231 S HN 0.576 nan 8.310 nan 0.000 0.483 232 I N -0.758 119.791 120.570 -0.034 0.000 3.042 232 I HA 0.775 4.850 4.170 -0.159 0.000 0.310 232 I C -1.246 174.919 176.117 0.080 0.000 1.117 232 I CA -1.341 59.962 61.300 0.004 0.000 1.003 232 I CB 1.892 39.794 38.000 -0.163 0.000 1.228 232 I HN 0.243 nan 8.210 nan 0.000 0.443 233 V N 2.478 122.506 119.914 0.190 0.000 2.333 233 V HA 0.384 4.409 4.120 -0.159 0.000 0.274 233 V C -0.910 175.346 176.094 0.270 0.000 1.028 233 V CA 0.082 62.522 62.300 0.232 0.000 0.851 233 V CB 0.711 32.688 31.823 0.257 0.000 1.000 233 V HN 0.748 nan 8.190 nan 0.000 0.456 234 D N 3.148 123.659 120.400 0.185 0.000 2.389 234 D HA 0.213 4.758 4.640 -0.159 0.000 0.256 234 D C 1.099 177.475 176.300 0.126 0.000 1.239 234 D CA -0.066 54.027 54.000 0.156 0.000 0.925 234 D CB 1.848 42.707 40.800 0.099 0.000 1.145 234 D HN 0.467 nan 8.370 nan 0.000 0.542 235 S N 1.315 117.081 115.700 0.110 0.000 2.515 235 S HA 0.004 4.379 4.470 -0.159 0.000 0.231 235 S C 1.857 176.502 174.600 0.075 0.000 0.987 235 S CA 0.641 58.891 58.200 0.082 0.000 0.936 235 S CB 0.027 63.241 63.200 0.023 0.000 0.766 235 S HN 0.392 nan 8.310 nan 0.000 0.528 236 G N 0.418 109.252 108.800 0.056 0.000 2.920 236 G HA2 0.229 4.094 3.960 -0.159 0.000 0.208 236 G HA3 0.229 4.094 3.960 -0.159 0.000 0.208 236 G C 0.213 175.137 174.900 0.040 0.000 1.159 236 G CA 0.207 45.321 45.100 0.024 0.000 0.784 236 G HN 0.495 nan 8.290 nan 0.000 0.535 237 T N -0.021 114.573 114.554 0.067 0.000 2.823 237 T HA 0.392 4.647 4.350 -0.159 0.000 0.279 237 T C 1.239 175.985 174.700 0.078 0.000 0.998 237 T CA -0.399 61.738 62.100 0.062 0.000 0.994 237 T CB 2.024 70.922 68.868 0.051 0.000 0.960 237 T HN -0.039 nan 8.240 nan 0.000 0.448 238 T N 3.062 117.659 114.554 0.073 0.000 2.668 238 T HA -0.013 4.242 4.350 -0.159 0.000 0.258 238 T C 1.108 175.852 174.700 0.074 0.000 1.051 238 T CA 0.885 63.036 62.100 0.084 0.000 1.155 238 T CB -0.152 68.758 68.868 0.070 0.000 0.864 238 T HN 0.409 nan 8.240 nan 0.000 0.413 239 N N 1.252 119.979 118.700 0.045 0.000 2.424 239 N HA 0.301 4.946 4.740 -0.159 0.000 0.257 239 N C -0.665 174.856 175.510 0.019 0.000 1.250 239 N CA -0.580 52.482 53.050 0.021 0.000 0.946 239 N CB 0.143 38.624 38.487 -0.009 0.000 1.175 239 N HN 0.107 nan 8.380 nan 0.000 0.477 240 L N 1.364 122.585 121.223 -0.003 0.000 2.369 240 L HA 0.238 4.483 4.340 -0.159 0.000 0.279 240 L C -0.213 176.650 176.870 -0.012 0.000 1.108 240 L CA 0.207 55.043 54.840 -0.007 0.000 0.852 240 L CB -0.099 41.945 42.059 -0.026 0.000 1.169 240 L HN 0.366 nan 8.230 nan 0.000 0.452 241 R N 6.267 126.766 120.500 -0.002 0.000 2.445 241 R HA 0.658 4.903 4.340 -0.159 0.000 0.308 241 R C -1.267 175.047 176.300 0.023 0.000 0.961 241 R CA -0.747 55.350 56.100 -0.004 0.000 0.862 241 R CB 1.348 31.629 30.300 -0.031 0.000 1.144 241 R HN 0.607 nan 8.270 nan 0.000 0.447 242 L N 3.886 125.151 121.223 0.071 0.000 2.365 242 L HA 0.488 4.733 4.340 -0.159 0.000 0.273 242 L C -2.311 174.627 176.870 0.113 0.000 1.000 242 L CA -2.778 52.136 54.840 0.123 0.000 0.819 242 L CB 2.172 44.363 42.059 0.219 0.000 1.284 242 L HN 0.259 nan 8.230 nan 0.000 0.418 243 P HA -0.078 nan 4.420 nan 0.000 0.263 243 P C 0.409 177.799 177.300 0.150 0.000 1.175 243 P CA 0.115 63.289 63.100 0.123 0.000 0.761 243 P CB 0.585 32.388 31.700 0.172 0.000 0.794 244 K N 4.087 124.555 120.400 0.113 0.000 2.071 244 K HA -0.303 3.922 4.320 -0.159 0.000 0.217 244 K C 1.421 178.124 176.600 0.172 0.000 1.054 244 K CA 2.194 58.555 56.287 0.124 0.000 0.937 244 K CB -0.189 32.357 32.500 0.077 0.000 0.719 244 K HN 0.235 nan 8.250 nan 0.000 0.454 245 K N -0.001 120.461 120.400 0.103 0.000 2.057 245 K HA -0.103 4.122 4.320 -0.159 0.000 0.207 245 K C 2.024 178.679 176.600 0.092 0.000 1.049 245 K CA 1.596 57.922 56.287 0.066 0.000 0.931 245 K CB 0.007 32.498 32.500 -0.015 0.000 0.714 245 K HN 0.043 nan 8.250 nan 0.000 0.440 246 V N 0.735 120.726 119.914 0.129 0.000 2.358 246 V HA -0.212 3.813 4.120 -0.159 0.000 0.246 246 V C 1.904 178.096 176.094 0.164 0.000 1.047 246 V CA 1.530 63.928 62.300 0.163 0.000 1.035 246 V CB -0.584 31.381 31.823 0.237 0.000 0.658 246 V HN 0.233 nan 8.190 nan 0.000 0.452 247 F N 1.561 121.548 119.950 0.062 0.000 2.120 247 F HA -0.222 4.197 4.527 -0.180 0.000 0.300 247 F C 2.324 178.159 175.800 0.059 0.000 1.095 247 F CA 2.254 60.293 58.000 0.065 0.000 1.249 247 F CB -0.143 38.898 39.000 0.067 0.000 0.995 247 F HN 0.208 nan 8.300 nan 0.000 0.480 248 E N 0.038 120.289 120.200 0.085 0.000 2.107 248 E HA -0.107 4.148 4.350 -0.159 0.000 0.191 248 E C 2.381 178.914 176.600 -0.112 0.000 0.982 248 E CA 0.863 57.236 56.400 -0.045 0.000 0.809 248 E CB -0.400 29.343 29.700 0.071 0.000 0.756 248 E HN 0.489 nan 8.360 nan 0.000 0.459 249 A N 1.545 124.339 122.820 -0.044 0.000 1.902 249 A HA -0.131 4.094 4.320 -0.159 0.000 0.217 249 A C 2.382 179.917 177.584 -0.081 0.000 1.181 249 A CA 1.686 53.696 52.037 -0.046 0.000 0.623 249 A CB -0.694 18.309 19.000 0.004 0.000 0.818 249 A HN 0.292 nan 8.150 nan 0.000 0.443 250 A N -0.106 122.658 122.820 -0.094 0.000 1.858 250 A HA -0.052 4.173 4.320 -0.159 0.000 0.216 250 A C 2.411 179.885 177.584 -0.182 0.000 1.190 250 A CA 2.418 54.387 52.037 -0.114 0.000 0.617 250 A CB -1.338 17.602 19.000 -0.101 0.000 0.827 250 A HN 1.259 nan 8.150 nan 0.000 0.443 251 V N -0.751 118.954 119.914 -0.349 0.000 2.515 251 V HA -0.199 3.826 4.120 -0.159 0.000 0.250 251 V C 2.145 177.981 176.094 -0.431 0.000 1.058 251 V CA 2.661 64.708 62.300 -0.422 0.000 1.064 251 V CB -0.787 30.671 31.823 -0.609 0.000 0.675 251 V HN 0.589 nan 8.190 nan 0.000 0.461 252 K N 0.392 120.606 120.400 -0.309 0.000 2.032 252 K HA -0.218 4.007 4.320 -0.159 0.000 0.209 252 K C 2.503 178.997 176.600 -0.177 0.000 1.048 252 K CA 2.010 58.153 56.287 -0.240 0.000 0.927 252 K CB -0.480 31.926 32.500 -0.157 0.000 0.712 252 K HN 0.569 nan 8.250 nan 0.000 0.441 253 S N 0.460 116.088 115.700 -0.120 0.000 2.356 253 S HA -0.107 4.268 4.470 -0.159 0.000 0.223 253 S C 1.946 176.522 174.600 -0.039 0.000 1.032 253 S CA 1.299 59.461 58.200 -0.064 0.000 1.005 253 S CB -0.264 62.915 63.200 -0.034 0.000 0.867 253 S HN 0.347 nan 8.310 nan 0.000 0.449 254 I N 1.069 121.617 120.570 -0.036 0.000 2.226 254 I HA -0.191 3.884 4.170 -0.159 0.000 0.245 254 I C 2.618 178.765 176.117 0.050 0.000 1.100 254 I CA 1.287 62.645 61.300 0.097 0.000 1.374 254 I CB -0.280 37.866 38.000 0.244 0.000 1.057 254 I HN 0.250 nan 8.210 nan 0.000 0.413 255 K N 0.795 121.034 120.400 -0.268 0.000 2.009 255 K HA -0.215 4.010 4.320 -0.159 0.000 0.210 255 K C 2.286 178.848 176.600 -0.063 0.000 1.049 255 K CA 1.740 57.870 56.287 -0.261 0.000 0.929 255 K CB -0.335 31.869 32.500 -0.492 0.000 0.714 255 K HN 0.339 nan 8.250 nan 0.000 0.440 256 A N 1.182 123.953 122.820 -0.081 0.000 1.892 256 A HA -0.211 4.013 4.320 -0.159 0.000 0.218 256 A C 2.333 179.910 177.584 -0.012 0.000 1.188 256 A CA 2.180 54.191 52.037 -0.043 0.000 0.631 256 A CB -0.903 18.070 19.000 -0.045 0.000 0.822 256 A HN 0.405 nan 8.150 nan 0.000 0.447 257 A N -0.066 122.762 122.820 0.012 0.000 1.933 257 A HA -0.039 4.185 4.320 -0.159 0.000 0.218 257 A C 2.222 179.801 177.584 -0.008 0.000 1.175 257 A CA 2.135 54.185 52.037 0.022 0.000 0.628 257 A CB -0.712 18.330 19.000 0.070 0.000 0.814 257 A HN 1.088 nan 8.150 nan 0.000 0.444 258 S N -0.154 115.554 115.700 0.012 0.000 2.597 258 S HA 0.082 4.457 4.470 -0.159 0.000 0.224 258 S C 1.344 175.949 174.600 0.010 0.000 0.955 258 S CA 0.613 58.779 58.200 -0.056 0.000 0.933 258 S CB -0.403 62.757 63.200 -0.067 0.000 0.788 258 S HN 0.777 nan 8.310 nan 0.000 0.488 259 S N 1.708 117.408 115.700 -0.000 0.000 2.537 259 S HA -0.119 4.256 4.470 -0.159 0.000 0.240 259 S C 1.547 176.114 174.600 -0.055 0.000 0.981 259 S CA 1.039 59.230 58.200 -0.015 0.000 0.948 259 S CB -1.366 61.819 63.200 -0.023 0.000 0.759 259 S HN 0.734 nan 8.310 nan 0.000 0.531 260 T N -0.928 113.586 114.554 -0.066 0.000 3.434 260 T HA 0.381 4.636 4.350 -0.159 0.000 0.249 260 T C -0.140 174.497 174.700 -0.106 0.000 1.050 260 T CA -0.450 61.605 62.100 -0.076 0.000 0.952 260 T CB -0.577 68.254 68.868 -0.062 0.000 1.046 260 T HN 0.535 nan 8.240 nan 0.000 0.590 261 E N 0.726 120.815 120.200 -0.185 0.000 2.531 261 E HA 0.207 4.461 4.350 -0.159 0.000 0.323 261 E C -1.035 175.134 176.600 -0.719 0.000 0.908 261 E CA -0.792 55.389 56.400 -0.365 0.000 0.792 261 E CB 1.203 30.756 29.700 -0.244 0.000 1.360 261 E HN 0.074 nan 8.360 nan 0.000 0.394 262 K N 2.273 122.345 120.400 -0.547 0.000 2.185 262 K HA 0.454 4.679 4.320 -0.159 0.000 0.271 262 K C -0.523 175.649 176.600 -0.713 0.000 1.013 262 K CA 0.031 56.043 56.287 -0.459 0.000 0.943 262 K CB 0.566 32.968 32.500 -0.164 0.000 0.998 262 K HN 0.313 nan 8.250 nan 0.000 0.468 263 F N 2.182 122.191 119.950 0.100 0.000 2.551 263 F HA 0.293 4.724 4.527 -0.160 0.000 0.316 263 F C -1.673 174.162 175.800 0.059 0.000 1.089 263 F CA -2.382 55.572 58.000 -0.078 0.000 0.915 263 F CB 1.346 40.072 39.000 -0.458 0.000 1.186 263 F HN 0.331 nan 8.300 nan 0.000 0.456 264 P HA 0.020 nan 4.420 nan 0.000 0.262 264 P C -0.126 177.337 177.300 0.272 0.000 1.182 264 P CA 0.277 63.479 63.100 0.170 0.000 0.761 264 P CB 0.807 32.571 31.700 0.107 0.000 0.795 265 D N 2.813 123.377 120.400 0.272 0.000 2.220 265 D HA -0.173 4.372 4.640 -0.159 0.000 0.198 265 D C 2.155 178.628 176.300 0.288 0.000 1.001 265 D CA 2.108 56.305 54.000 0.328 0.000 0.875 265 D CB -0.448 40.486 40.800 0.224 0.000 0.921 265 D HN 0.626 nan 8.370 nan 0.000 0.454 266 G N -0.668 108.256 108.800 0.206 0.000 2.509 266 G HA2 -0.224 3.641 3.960 -0.159 0.000 0.218 266 G HA3 -0.224 3.641 3.960 -0.159 0.000 0.218 266 G C 1.250 176.240 174.900 0.151 0.000 1.124 266 G CA 0.065 45.262 45.100 0.163 0.000 0.776 266 G HN 0.284 nan 8.290 nan 0.000 0.547 267 F N 0.481 120.427 119.950 -0.007 0.000 2.113 267 F HA -0.002 4.431 4.527 -0.156 0.000 0.297 267 F C 2.099 177.790 175.800 -0.182 0.000 1.103 267 F CA 1.043 58.939 58.000 -0.174 0.000 1.248 267 F CB -0.312 38.449 39.000 -0.397 0.000 0.999 267 F HN 0.213 nan 8.300 nan 0.000 0.475 268 W N 0.496 121.699 121.300 -0.162 0.000 2.611 268 W HA -0.005 4.562 4.660 -0.154 0.000 0.251 268 W C 1.443 178.006 176.519 0.074 0.000 1.265 268 W CA 0.310 57.471 57.345 -0.306 0.000 1.295 268 W CB -0.429 28.960 29.460 -0.118 0.000 1.129 268 W HN 0.025 nan 8.180 nan 0.000 0.630 269 L N 0.103 121.476 121.223 0.251 0.000 2.628 269 L HA 0.371 4.616 4.340 -0.159 0.000 0.229 269 L C 1.831 178.800 176.870 0.166 0.000 1.137 269 L CA 0.595 55.586 54.840 0.252 0.000 0.909 269 L CB -0.438 41.733 42.059 0.187 0.000 1.137 269 L HN 0.148 nan 8.230 nan 0.000 0.470 270 G N -0.186 108.686 108.800 0.121 0.000 2.143 270 G HA2 -0.291 3.574 3.960 -0.159 0.000 0.249 270 G HA3 -0.291 3.574 3.960 -0.159 0.000 0.249 270 G C 0.736 175.669 174.900 0.055 0.000 0.981 270 G CA 0.691 45.838 45.100 0.078 0.000 0.665 270 G HN 0.451 nan 8.290 nan 0.000 0.528 271 E N -0.215 120.022 120.200 0.061 0.000 2.035 271 E HA 0.118 4.372 4.350 -0.159 0.000 0.191 271 E C 1.274 177.914 176.600 0.066 0.000 0.966 271 E CA 0.303 56.741 56.400 0.063 0.000 0.823 271 E CB 0.025 29.767 29.700 0.070 0.000 0.791 271 E HN 0.630 nan 8.360 nan 0.000 0.459 272 Q N 1.346 121.198 119.800 0.086 0.000 2.327 272 Q HA 0.243 4.488 4.340 -0.159 0.000 0.254 272 Q C -0.330 175.757 176.000 0.144 0.000 0.952 272 Q CA -0.306 55.556 55.803 0.099 0.000 0.884 272 Q CB 0.967 29.772 28.738 0.111 0.000 1.224 272 Q HN 0.144 nan 8.270 nan 0.000 0.422 273 L N 0.577 121.855 121.223 0.092 0.000 2.468 273 L HA 0.621 4.866 4.340 -0.159 0.000 0.254 273 L C -0.031 176.842 176.870 0.005 0.000 1.171 273 L CA -0.804 54.087 54.840 0.085 0.000 0.809 273 L CB 0.110 42.178 42.059 0.015 0.000 1.155 273 L HN 0.286 nan 8.230 nan 0.000 0.473 274 V N -0.500 119.352 119.914 -0.103 0.000 2.925 274 V HA 0.623 4.648 4.120 -0.159 0.000 0.311 274 V C -1.046 174.776 176.094 -0.453 0.000 1.104 274 V CA -0.328 61.729 62.300 -0.405 0.000 0.954 274 V CB 2.018 33.348 31.823 -0.822 0.000 1.022 274 V HN 0.976 nan 8.190 nan 0.000 0.427 275 c N 4.620 122.834 118.600 -0.643 0.000 2.994 275 c HA 0.800 5.275 4.570 -0.159 0.000 0.304 275 c C -1.161 172.524 174.090 -0.676 0.000 1.273 275 c CA -1.002 55.048 56.329 -0.466 0.000 1.537 275 c CB 1.841 44.222 42.510 -0.215 0.000 2.001 275 c HN 0.901 nan 8.230 nan 0.000 0.471 276 W N 0.069 121.386 121.300 0.028 0.000 3.047 276 W HA 0.412 4.976 4.660 -0.161 0.000 0.341 276 W C -0.459 176.063 176.519 0.005 0.000 1.225 276 W CA -0.513 56.841 57.345 0.014 0.000 1.150 276 W CB 0.990 30.453 29.460 0.006 0.000 1.470 276 W HN 0.659 nan 8.180 nan 0.000 0.578 277 Q N 1.252 121.200 119.800 0.246 0.000 2.300 277 Q HA 0.268 4.513 4.340 -0.159 0.000 0.280 277 Q C 0.392 176.469 176.000 0.129 0.000 1.033 277 Q CA 0.155 56.039 55.803 0.134 0.000 0.903 277 Q CB 0.956 29.754 28.738 0.100 0.000 1.195 277 Q HN 0.456 nan 8.270 nan 0.000 0.386 278 A N 3.533 126.405 122.820 0.086 0.000 2.509 278 A HA 0.273 4.498 4.320 -0.159 0.000 0.282 278 A C 1.080 178.709 177.584 0.075 0.000 1.159 278 A CA 0.920 53.002 52.037 0.075 0.000 0.863 278 A CB -1.208 17.817 19.000 0.042 0.000 1.029 278 A HN 1.116 nan 8.150 nan 0.000 0.542 279 G N 1.520 110.377 108.800 0.096 0.000 2.192 279 G HA2 -0.177 3.688 3.960 -0.159 0.000 0.193 279 G HA3 -0.177 3.688 3.960 -0.159 0.000 0.193 279 G C 0.698 175.628 174.900 0.050 0.000 0.999 279 G CA 0.706 45.856 45.100 0.084 0.000 0.659 279 G HN 1.837 nan 8.290 nan 0.000 0.503 280 T N -0.728 113.848 114.554 0.036 0.000 3.186 280 T HA 0.392 4.647 4.350 -0.159 0.000 0.257 280 T C 0.836 175.383 174.700 -0.256 0.000 1.029 280 T CA 0.803 62.879 62.100 -0.041 0.000 0.916 280 T CB 0.185 69.064 68.868 0.019 0.000 1.041 280 T HN 0.404 nan 8.240 nan 0.000 0.562 281 T N 5.734 120.078 114.554 -0.349 0.000 2.822 281 T HA 0.158 4.412 4.350 -0.159 0.000 0.288 281 T C -2.154 171.931 174.700 -1.024 0.000 0.991 281 T CA -0.623 60.899 62.100 -0.963 0.000 1.176 281 T CB 0.500 68.639 68.868 -1.214 0.000 0.951 281 T HN 0.249 nan 8.240 nan 0.000 0.526 282 P HA 0.154 nan 4.420 nan 0.000 0.214 282 P C 0.282 177.398 177.300 -0.306 0.000 1.826 282 P CA -0.493 62.262 63.100 -0.576 0.000 0.977 282 P CB -0.298 31.084 31.700 -0.530 0.000 1.930 283 W N 2.174 123.392 121.300 -0.137 0.000 2.305 283 W HA -0.311 4.252 4.660 -0.161 0.000 0.308 283 W C 2.093 178.654 176.519 0.071 0.000 1.226 283 W CA 1.588 58.929 57.345 -0.006 0.000 1.253 283 W CB -1.559 27.872 29.460 -0.049 0.000 1.146 283 W HN 0.302 nan 8.180 nan 0.000 0.507 284 N N 1.549 120.390 118.700 0.234 0.000 2.417 284 N HA -0.221 4.423 4.740 -0.159 0.000 0.187 284 N C 1.350 176.899 175.510 0.066 0.000 1.027 284 N CA 1.960 55.082 53.050 0.121 0.000 0.891 284 N CB -0.904 37.595 38.487 0.021 0.000 0.956 284 N HN 0.470 nan 8.380 nan 0.000 0.442 285 I N -4.674 115.901 120.570 0.008 0.000 3.783 285 I HA 0.346 4.421 4.170 -0.159 0.000 0.310 285 I C -0.578 175.430 176.117 -0.181 0.000 1.274 285 I CA -0.447 60.776 61.300 -0.128 0.000 1.294 285 I CB -0.007 37.848 38.000 -0.241 0.000 1.051 285 I HN -0.180 nan 8.210 nan 0.000 0.435 286 F N 4.399 124.448 119.950 0.165 0.000 2.410 286 F HA 0.566 4.996 4.527 -0.162 0.000 0.349 286 F C -2.034 173.926 175.800 0.266 0.000 1.117 286 F CA -2.673 55.487 58.000 0.268 0.000 1.104 286 F CB 0.565 39.730 39.000 0.276 0.000 1.122 286 F HN -0.090 nan 8.300 nan 0.000 0.483 287 P HA 0.226 nan 4.420 nan 0.000 0.278 287 P C -0.790 176.730 177.300 0.367 0.000 1.266 287 P CA -0.359 62.931 63.100 0.316 0.000 0.807 287 P CB 1.595 33.435 31.700 0.233 0.000 1.094 288 V N -0.937 119.121 119.914 0.239 0.000 2.649 288 V HA 0.403 4.427 4.120 -0.159 0.000 0.292 288 V C 0.178 176.372 176.094 0.167 0.000 1.055 288 V CA -0.449 61.980 62.300 0.215 0.000 1.023 288 V CB -0.065 31.834 31.823 0.127 0.000 0.992 288 V HN 0.261 nan 8.190 nan 0.000 0.480 289 I N 3.758 124.421 120.570 0.156 0.000 2.377 289 I HA 0.440 4.515 4.170 -0.159 0.000 0.293 289 I C 0.229 176.332 176.117 -0.023 0.000 0.987 289 I CA 0.010 61.334 61.300 0.040 0.000 1.185 289 I CB 1.820 39.805 38.000 -0.025 0.000 1.341 289 I HN 0.700 nan 8.210 nan 0.000 0.455 290 S N 7.235 122.889 115.700 -0.077 0.000 2.474 290 S HA 0.579 4.954 4.470 -0.159 0.000 0.321 290 S C -0.408 174.055 174.600 -0.229 0.000 1.080 290 S CA -0.603 57.475 58.200 -0.203 0.000 1.106 290 S CB 0.859 63.927 63.200 -0.221 0.000 0.984 290 S HN 0.349 nan 8.310 nan 0.000 0.464 291 L N 4.030 125.042 121.223 -0.352 0.000 2.280 291 L HA 0.474 4.719 4.340 -0.159 0.000 0.287 291 L C -1.167 175.389 176.870 -0.524 0.000 1.023 291 L CA -0.769 53.859 54.840 -0.353 0.000 0.819 291 L CB 0.431 42.279 42.059 -0.352 0.000 1.212 291 L HN 0.590 nan 8.230 nan 0.000 0.420 292 Y N 3.892 123.897 120.300 -0.490 0.000 2.336 292 Y HA 0.427 4.880 4.550 -0.160 0.000 0.335 292 Y C 0.221 175.782 175.900 -0.565 0.000 1.046 292 Y CA -0.309 57.458 58.100 -0.555 0.000 1.198 292 Y CB 0.971 39.148 38.460 -0.470 0.000 1.182 292 Y HN 0.374 nan 8.280 nan 0.000 0.502 293 L N 4.422 125.207 121.223 -0.730 0.000 2.325 293 L HA 0.451 4.696 4.340 -0.159 0.000 0.278 293 L C 0.081 176.641 176.870 -0.518 0.000 1.023 293 L CA -0.979 53.440 54.840 -0.700 0.000 0.811 293 L CB 1.572 43.001 42.059 -1.051 0.000 1.249 293 L HN 0.625 nan 8.230 nan 0.000 0.431 294 M N 1.809 121.287 119.600 -0.204 0.000 2.252 294 M HA 0.192 4.576 4.480 -0.159 0.000 0.348 294 M C 0.658 176.997 176.300 0.064 0.000 1.334 294 M CA 0.166 55.442 55.300 -0.041 0.000 1.071 294 M CB 0.703 33.318 32.600 0.025 0.000 1.763 294 M HN 0.689 nan 8.290 nan 0.000 0.452 295 G N 3.593 112.490 108.800 0.161 0.000 2.634 295 G HA2 0.094 3.959 3.960 -0.159 0.000 0.255 295 G HA3 0.094 3.959 3.960 -0.159 0.000 0.255 295 G C 0.219 175.261 174.900 0.237 0.000 1.205 295 G CA -0.466 44.822 45.100 0.314 0.000 0.884 295 G HN 0.937 nan 8.290 nan 0.000 0.549 296 E N -1.290 119.060 120.200 0.250 0.000 2.150 296 E HA -0.068 4.186 4.350 -0.159 0.000 0.193 296 E C 0.738 177.416 176.600 0.130 0.000 0.985 296 E CA 0.777 57.275 56.400 0.163 0.000 0.814 296 E CB -0.030 29.747 29.700 0.128 0.000 0.752 296 E HN 0.279 nan 8.360 nan 0.000 0.466 297 V N 0.247 120.252 119.914 0.151 0.000 2.628 297 V HA 0.162 4.187 4.120 -0.159 0.000 0.306 297 V C 0.931 177.114 176.094 0.149 0.000 1.045 297 V CA -0.551 61.825 62.300 0.126 0.000 0.905 297 V CB 1.471 33.358 31.823 0.106 0.000 0.997 297 V HN 0.065 nan 8.190 nan 0.000 0.436 298 T N -1.274 113.349 114.554 0.115 0.000 3.194 298 T HA -0.017 4.237 4.350 -0.159 0.000 0.251 298 T C 0.744 175.515 174.700 0.119 0.000 1.132 298 T CA 0.782 62.950 62.100 0.114 0.000 1.028 298 T CB -1.021 67.895 68.868 0.081 0.000 0.976 298 T HN 0.910 nan 8.240 nan 0.000 0.535 299 N N 0.152 118.926 118.700 0.124 0.000 2.238 299 N HA 0.118 4.763 4.740 -0.159 0.000 0.222 299 N C 0.672 176.291 175.510 0.182 0.000 1.133 299 N CA -0.620 52.507 53.050 0.128 0.000 0.854 299 N CB 0.205 38.747 38.487 0.090 0.000 1.041 299 N HN 0.362 nan 8.380 nan 0.000 0.510 300 Q N 0.583 120.532 119.800 0.249 0.000 2.115 300 Q HA 0.246 4.490 4.340 -0.159 0.000 0.249 300 Q C -0.568 175.727 176.000 0.492 0.000 0.830 300 Q CA -0.361 55.687 55.803 0.408 0.000 1.104 300 Q CB 1.218 30.205 28.738 0.415 0.000 1.207 300 Q HN 0.195 nan 8.270 nan 0.000 0.464 301 S N 1.060 116.963 115.700 0.338 0.000 2.587 301 S HA 0.438 4.813 4.470 -0.159 0.000 0.260 301 S C -0.182 174.602 174.600 0.306 0.000 1.353 301 S CA -0.019 58.343 58.200 0.270 0.000 0.995 301 S CB 0.262 63.549 63.200 0.144 0.000 0.912 301 S HN 0.377 nan 8.310 nan 0.000 0.568 302 F N -1.622 118.301 119.950 -0.045 0.000 2.741 302 F HA 0.754 5.190 4.527 -0.151 0.000 0.313 302 F C -0.794 174.722 175.800 -0.474 0.000 1.153 302 F CA -1.560 56.258 58.000 -0.304 0.000 0.931 302 F CB 1.250 39.850 39.000 -0.667 0.000 1.335 302 F HN 0.551 nan 8.300 nan 0.000 0.460 303 R N 1.971 122.151 120.500 -0.534 0.000 2.740 303 R HA 0.864 5.109 4.340 -0.159 0.000 0.282 303 R C -1.386 174.600 176.300 -0.523 0.000 0.969 303 R CA -0.961 54.569 56.100 -0.951 0.000 0.918 303 R CB 2.665 31.939 30.300 -1.710 0.000 1.175 303 R HN 0.989 nan 8.270 nan 0.000 0.464 304 I N -0.810 119.413 120.570 -0.577 0.000 2.433 304 I HA 0.480 4.555 4.170 -0.159 0.000 0.292 304 I C -1.111 174.831 176.117 -0.291 0.000 1.001 304 I CA -0.702 60.315 61.300 -0.471 0.000 1.119 304 I CB 2.551 40.022 38.000 -0.882 0.000 1.289 304 I HN 0.515 nan 8.210 nan 0.000 0.438 305 T N 7.494 122.032 114.554 -0.027 0.000 2.756 305 T HA 0.531 4.786 4.350 -0.159 0.000 0.290 305 T C -0.076 174.739 174.700 0.192 0.000 0.985 305 T CA -0.354 61.768 62.100 0.036 0.000 0.955 305 T CB 0.899 69.782 68.868 0.027 0.000 0.930 305 T HN 0.338 nan 8.240 nan 0.000 0.451 306 I N 4.807 125.472 120.570 0.158 0.000 2.321 306 I HA 0.381 4.455 4.170 -0.159 0.000 0.291 306 I C 0.261 176.506 176.117 0.213 0.000 0.998 306 I CA -0.731 60.700 61.300 0.218 0.000 1.227 306 I CB 0.892 39.033 38.000 0.236 0.000 1.368 306 I HN 0.463 nan 8.210 nan 0.000 0.466 307 L N 7.870 129.155 121.223 0.104 0.000 2.421 307 L HA 0.348 4.593 4.340 -0.159 0.000 0.263 307 L C -0.926 175.842 176.870 -0.170 0.000 1.122 307 L CA -1.463 53.384 54.840 0.011 0.000 0.804 307 L CB 0.897 42.888 42.059 -0.115 0.000 1.150 307 L HN 0.336 nan 8.230 nan 0.000 0.457 308 P HA -0.190 nan 4.420 nan 0.000 0.221 308 P C 0.802 177.760 177.300 -0.571 0.000 1.145 308 P CA 1.169 63.720 63.100 -0.915 0.000 0.795 308 P CB 0.285 31.832 31.700 -0.254 0.000 0.775 309 Q N -0.240 119.215 119.800 -0.575 0.000 2.364 309 Q HA -0.115 4.130 4.340 -0.159 0.000 0.209 309 Q C 2.346 178.217 176.000 -0.214 0.000 0.977 309 Q CA 1.357 56.808 55.803 -0.588 0.000 0.885 309 Q CB -0.661 27.640 28.738 -0.728 0.000 0.941 309 Q HN 0.453 nan 8.270 nan 0.000 0.464 310 Q N -1.456 118.239 119.800 -0.175 0.000 2.204 310 Q HA -0.058 4.186 4.340 -0.159 0.000 0.198 310 Q C 0.834 176.872 176.000 0.063 0.000 0.946 310 Q CA 0.956 56.755 55.803 -0.006 0.000 0.859 310 Q CB 0.287 29.067 28.738 0.071 0.000 0.946 310 Q HN 0.678 nan 8.270 nan 0.000 0.474 311 Y N -2.289 118.036 120.300 0.041 0.000 2.481 311 Y HA 0.411 4.871 4.550 -0.150 0.000 0.247 311 Y C -0.143 175.764 175.900 0.012 0.000 1.151 311 Y CA -0.459 57.638 58.100 -0.005 0.000 1.238 311 Y CB 0.133 38.567 38.460 -0.042 0.000 1.179 311 Y HN -0.206 nan 8.280 nan 0.000 0.524 312 L N 4.676 125.874 121.223 -0.040 0.000 2.297 312 L HA 0.488 4.733 4.340 -0.159 0.000 0.277 312 L C -0.371 176.647 176.870 0.247 0.000 1.040 312 L CA -0.875 54.026 54.840 0.102 0.000 0.867 312 L CB 0.750 42.724 42.059 -0.143 0.000 1.244 312 L HN 0.188 nan 8.230 nan 0.000 0.433 313 R N 2.220 122.868 120.500 0.247 0.000 2.410 313 R HA 0.579 4.824 4.340 -0.159 0.000 0.288 313 R C -2.714 173.754 176.300 0.280 0.000 1.051 313 R CA -1.940 54.313 56.100 0.254 0.000 1.021 313 R CB -0.088 30.305 30.300 0.155 0.000 1.032 313 R HN 0.139 nan 8.270 nan 0.000 0.481 314 P HA -0.069 nan 4.420 nan 0.000 0.267 314 P C 0.094 177.355 177.300 -0.065 0.000 1.209 314 P CA 0.036 63.119 63.100 -0.028 0.000 0.763 314 P CB 0.794 32.488 31.700 -0.010 0.000 0.816 324 D N 0.402 120.807 120.400 0.007 0.000 2.381 324 D HA 0.495 5.039 4.640 -0.159 0.000 0.235 324 D C -0.901 175.346 176.300 -0.088 0.000 1.068 324 D CA 0.042 54.032 54.000 -0.016 0.000 0.832 324 D CB 0.964 41.840 40.800 0.126 0.000 1.101 324 D HN 0.236 nan 8.370 nan 0.000 0.515 325 c N 3.435 121.785 118.600 -0.416 0.000 2.482 325 c HA 0.587 5.061 4.570 -0.159 0.000 0.317 325 c C -1.009 172.753 174.090 -0.546 0.000 1.197 325 c CA -0.722 55.398 56.329 -0.348 0.000 1.432 325 c CB 0.078 42.465 42.510 -0.204 0.000 2.062 325 c HN 0.529 nan 8.230 nan 0.000 0.471 326 Y N 0.760 121.059 120.300 -0.002 0.000 2.534 326 Y HA 0.543 4.998 4.550 -0.158 0.000 0.345 326 Y C 0.018 175.983 175.900 0.109 0.000 1.031 326 Y CA -0.832 57.308 58.100 0.066 0.000 1.022 326 Y CB 1.428 39.947 38.460 0.097 0.000 1.292 326 Y HN 0.441 nan 8.280 nan 0.000 0.459 327 K N 1.798 122.362 120.400 0.273 0.000 2.221 327 K HA 0.372 4.597 4.320 -0.159 0.000 0.258 327 K C -1.382 175.341 176.600 0.205 0.000 0.944 327 K CA -0.882 55.530 56.287 0.210 0.000 0.823 327 K CB 1.240 33.811 32.500 0.119 0.000 1.113 327 K HN 0.553 nan 8.250 nan 0.000 0.431 328 F N 2.533 122.388 119.950 -0.159 0.000 2.502 328 F HA 0.157 4.585 4.527 -0.165 0.000 0.371 328 F C 0.376 176.146 175.800 -0.051 0.000 1.083 328 F CA -0.268 57.578 58.000 -0.257 0.000 1.174 328 F CB 0.583 39.092 39.000 -0.818 0.000 1.096 328 F HN 0.597 nan 8.300 nan 0.000 0.545 329 A N 7.858 130.533 122.820 -0.242 0.000 2.713 329 A HA 0.420 4.644 4.320 -0.159 0.000 0.296 329 A C -0.059 177.338 177.584 -0.312 0.000 1.255 329 A CA -0.308 51.622 52.037 -0.177 0.000 0.955 329 A CB -0.963 18.026 19.000 -0.017 0.000 1.149 329 A HN 0.609 nan 8.150 nan 0.000 0.538 330 I N 0.878 120.999 120.570 -0.747 0.000 2.362 330 I HA 0.363 4.438 4.170 -0.159 0.000 0.289 330 I C -0.247 175.837 176.117 -0.054 0.000 0.994 330 I CA -0.166 60.856 61.300 -0.464 0.000 1.158 330 I CB 1.996 39.619 38.000 -0.629 0.000 1.315 330 I HN 0.112 nan 8.210 nan 0.000 0.451 331 S N 4.375 120.097 115.700 0.036 0.000 2.638 331 S HA 0.404 4.779 4.470 -0.159 0.000 0.302 331 S C -0.633 173.767 174.600 -0.332 0.000 1.096 331 S CA -0.749 57.403 58.200 -0.081 0.000 0.953 331 S CB 1.996 65.136 63.200 -0.101 0.000 1.107 331 S HN 0.624 nan 8.310 nan 0.000 0.503 332 Q N 0.832 120.129 119.800 -0.838 0.000 2.394 332 Q HA 0.470 4.715 4.340 -0.159 0.000 0.248 332 Q C -0.639 175.190 176.000 -0.284 0.000 0.992 332 Q CA -0.012 55.342 55.803 -0.748 0.000 0.888 332 Q CB 0.760 28.998 28.738 -0.833 0.000 1.257 332 Q HN 0.621 nan 8.270 nan 0.000 0.462 333 S N 0.545 116.154 115.700 -0.153 0.000 2.549 333 S HA 0.399 4.774 4.470 -0.159 0.000 0.280 333 S C -0.440 174.129 174.600 -0.053 0.000 1.109 333 S CA -0.273 57.875 58.200 -0.088 0.000 0.905 333 S CB 1.554 64.717 63.200 -0.062 0.000 1.081 333 S HN 0.690 nan 8.310 nan 0.000 0.477 334 S N 1.786 117.454 115.700 -0.053 0.000 2.602 334 S HA 0.252 4.627 4.470 -0.159 0.000 0.240 334 S C 0.498 175.042 174.600 -0.094 0.000 0.992 334 S CA -0.137 58.040 58.200 -0.038 0.000 0.971 334 S CB 0.367 63.554 63.200 -0.020 0.000 0.855 334 S HN 0.609 nan 8.310 nan 0.000 0.481 335 T N 1.024 115.510 114.554 -0.113 0.000 3.332 335 T HA 0.573 4.828 4.350 -0.159 0.000 0.304 335 T C 0.426 175.021 174.700 -0.176 0.000 0.971 335 T CA 0.589 62.604 62.100 -0.142 0.000 0.954 335 T CB -0.242 68.566 68.868 -0.100 0.000 1.175 335 T HN 1.134 nan 8.240 nan 0.000 0.519 336 G N 0.749 109.447 108.800 -0.169 0.000 2.655 336 G HA2 -0.128 3.737 3.960 -0.159 0.000 0.680 336 G HA3 -0.128 3.737 3.960 -0.159 0.000 0.680 336 G C -0.441 174.416 174.900 -0.071 0.000 1.302 336 G CA -0.588 44.432 45.100 -0.133 0.000 0.872 336 G HN 0.259 nan 8.290 nan 0.000 0.540 337 T N 0.118 114.653 114.554 -0.032 0.000 2.901 337 T HA 0.470 4.725 4.350 -0.159 0.000 0.301 337 T C 0.410 175.083 174.700 -0.045 0.000 1.012 337 T CA 0.185 62.279 62.100 -0.010 0.000 1.135 337 T CB 1.169 70.049 68.868 0.019 0.000 0.936 337 T HN 1.066 nan 8.240 nan 0.000 0.539 338 V N 5.472 125.366 119.914 -0.034 0.000 2.407 338 V HA 0.321 4.346 4.120 -0.159 0.000 0.291 338 V C 0.021 176.116 176.094 0.003 0.000 1.018 338 V CA -0.682 61.598 62.300 -0.034 0.000 0.842 338 V CB 1.430 33.229 31.823 -0.039 0.000 0.996 338 V HN 0.894 nan 8.190 nan 0.000 0.426 339 M N 4.759 124.374 119.600 0.025 0.000 2.497 339 M HA 0.383 4.768 4.480 -0.159 0.000 0.336 339 M C 0.944 177.297 176.300 0.089 0.000 1.378 339 M CA 0.221 55.553 55.300 0.053 0.000 1.375 339 M CB 0.479 33.115 32.600 0.061 0.000 1.337 339 M HN 0.808 nan 8.290 nan 0.000 0.461 340 G N 0.846 109.694 108.800 0.079 0.000 2.543 340 G HA2 0.522 4.387 3.960 -0.159 0.000 0.267 340 G HA3 0.522 4.387 3.960 -0.159 0.000 0.267 340 G C 0.830 175.804 174.900 0.124 0.000 1.406 340 G CA -0.007 45.150 45.100 0.095 0.000 1.048 340 G HN 0.689 nan 8.290 nan 0.000 0.548 341 A N -1.127 121.775 122.820 0.136 0.000 1.969 341 A HA 0.020 4.245 4.320 -0.159 0.000 0.218 341 A C 2.468 180.158 177.584 0.176 0.000 1.169 341 A CA 2.575 54.716 52.037 0.173 0.000 0.635 341 A CB -0.838 18.315 19.000 0.254 0.000 0.810 341 A HN 1.251 nan 8.150 nan 0.000 0.445 342 V N -2.686 117.322 119.914 0.157 0.000 2.970 342 V HA -0.072 3.953 4.120 -0.159 0.000 0.260 342 V C 1.898 178.097 176.094 0.175 0.000 1.100 342 V CA 1.102 63.495 62.300 0.155 0.000 1.122 342 V CB -0.785 31.117 31.823 0.132 0.000 0.721 342 V HN 0.383 nan 8.190 nan 0.000 0.483 343 I N -0.155 120.524 120.570 0.181 0.000 2.400 343 I HA -0.002 4.073 4.170 -0.159 0.000 0.248 343 I C 2.559 178.889 176.117 0.356 0.000 1.109 343 I CA 1.597 63.035 61.300 0.229 0.000 1.425 343 I CB -0.797 37.287 38.000 0.141 0.000 1.094 343 I HN 0.315 nan 8.210 nan 0.000 0.425 344 M N 0.184 119.951 119.600 0.280 0.000 2.229 344 M HA -0.123 4.262 4.480 -0.159 0.000 0.264 344 M C 0.549 176.999 176.300 0.250 0.000 1.063 344 M CA 0.934 56.410 55.300 0.293 0.000 1.114 344 M CB -0.294 32.403 32.600 0.162 0.000 1.387 344 M HN 0.112 nan 8.290 nan 0.000 0.420 345 E N 0.049 120.344 120.200 0.159 0.000 2.415 345 E HA 0.118 4.372 4.350 -0.159 0.000 0.263 345 E C 0.923 177.502 176.600 -0.036 0.000 0.995 345 E CA 0.557 56.997 56.400 0.067 0.000 0.915 345 E CB 0.301 30.068 29.700 0.111 0.000 0.951 345 E HN 0.498 nan 8.360 nan 0.000 0.449 346 G N 2.781 111.510 108.800 -0.118 0.000 2.195 346 G HA2 -0.288 3.577 3.960 -0.159 0.000 0.246 346 G HA3 -0.288 3.577 3.960 -0.159 0.000 0.246 346 G C -0.135 174.441 174.900 -0.540 0.000 0.984 346 G CA -0.194 44.719 45.100 -0.312 0.000 0.633 346 G HN 0.443 nan 8.290 nan 0.000 0.525 347 F N -0.932 119.069 119.950 0.086 0.000 2.579 347 F HA 0.698 5.131 4.527 -0.157 0.000 0.324 347 F C -0.128 175.725 175.800 0.088 0.000 1.058 347 F CA -1.566 56.498 58.000 0.105 0.000 0.944 347 F CB 1.461 40.573 39.000 0.188 0.000 1.245 347 F HN -0.005 nan 8.300 nan 0.000 0.477 348 Y N 2.321 122.670 120.300 0.082 0.000 2.353 348 Y HA 0.657 5.112 4.550 -0.158 0.000 0.340 348 Y C -1.122 174.610 175.900 -0.279 0.000 0.972 348 Y CA -1.588 56.449 58.100 -0.105 0.000 1.157 348 Y CB 0.927 39.315 38.460 -0.120 0.000 1.157 348 Y HN 0.277 nan 8.280 nan 0.000 0.495 349 V N 7.388 126.979 119.914 -0.540 0.000 2.409 349 V HA 0.409 4.434 4.120 -0.159 0.000 0.291 349 V C -0.743 174.770 176.094 -0.967 0.000 1.020 349 V CA -0.962 60.804 62.300 -0.889 0.000 0.848 349 V CB 1.501 32.875 31.823 -0.749 0.000 0.990 349 V HN 0.540 nan 8.190 nan 0.000 0.430 350 V N 5.565 124.831 119.914 -1.080 0.000 2.370 350 V HA 0.455 4.480 4.120 -0.159 0.000 0.283 350 V C -0.525 175.052 176.094 -0.862 0.000 1.023 350 V CA -0.366 61.431 62.300 -0.839 0.000 0.857 350 V CB 1.319 32.747 31.823 -0.658 0.000 0.985 350 V HN 0.710 nan 8.190 nan 0.000 0.443 351 F N 2.822 122.252 119.950 -0.867 0.000 2.329 351 F HA 0.311 4.742 4.527 -0.160 0.000 0.362 351 F C 0.690 176.091 175.800 -0.664 0.000 1.113 351 F CA -0.470 56.956 58.000 -0.956 0.000 1.212 351 F CB 0.651 38.535 39.000 -1.861 0.000 1.509 351 F HN 0.428 nan 8.300 nan 0.000 0.546 352 D N 3.052 123.316 120.400 -0.226 0.000 2.558 352 D HA 0.127 4.672 4.640 -0.159 0.000 0.221 352 D C 1.377 177.684 176.300 0.011 0.000 1.143 352 D CA 0.072 54.012 54.000 -0.100 0.000 1.010 352 D CB 0.280 41.035 40.800 -0.076 0.000 1.068 352 D HN 0.434 nan 8.370 nan 0.000 0.511 353 R N 1.483 122.016 120.500 0.055 0.000 2.092 353 R HA -0.049 4.196 4.340 -0.159 0.000 0.231 353 R C 2.108 178.513 176.300 0.175 0.000 1.119 353 R CA 1.298 57.527 56.100 0.216 0.000 0.970 353 R CB 0.011 30.476 30.300 0.274 0.000 0.864 353 R HN 0.348 nan 8.270 nan 0.000 0.440 354 A N 1.091 123.984 122.820 0.121 0.000 1.978 354 A HA -0.154 4.071 4.320 -0.159 0.000 0.220 354 A C 1.679 179.292 177.584 0.049 0.000 1.170 354 A CA 1.309 53.401 52.037 0.091 0.000 0.636 354 A CB -0.169 18.873 19.000 0.069 0.000 0.810 354 A HN 0.232 nan 8.150 nan 0.000 0.448 355 R N -1.790 118.721 120.500 0.018 0.000 2.509 355 R HA 0.248 4.492 4.340 -0.159 0.000 0.300 355 R C -0.356 175.949 176.300 0.008 0.000 0.985 355 R CA -0.075 56.015 56.100 -0.017 0.000 1.092 355 R CB 0.199 30.440 30.300 -0.099 0.000 1.237 355 R HN 0.373 nan 8.270 nan 0.000 0.546 356 K N 1.712 122.152 120.400 0.067 0.000 3.244 356 K HA -0.222 4.003 4.320 -0.159 0.000 0.270 356 K C -0.810 175.848 176.600 0.096 0.000 1.016 356 K CA 0.888 57.236 56.287 0.101 0.000 0.754 356 K CB -0.861 31.678 32.500 0.064 0.000 1.326 356 K HN 0.461 nan 8.250 nan 0.000 0.465 357 R N -0.874 119.679 120.500 0.088 0.000 2.734 357 R HA 0.594 4.839 4.340 -0.159 0.000 0.271 357 R C -1.113 175.236 176.300 0.081 0.000 1.021 357 R CA -1.224 54.940 56.100 0.106 0.000 0.893 357 R CB 1.233 31.563 30.300 0.050 0.000 1.244 357 R HN -0.023 nan 8.270 nan 0.000 0.464 358 I N 1.117 121.745 120.570 0.096 0.000 2.465 358 I HA 0.463 4.538 4.170 -0.159 0.000 0.291 358 I C 0.147 176.171 176.117 -0.155 0.000 1.014 358 I CA -0.492 60.700 61.300 -0.181 0.000 1.093 358 I CB 1.606 39.434 38.000 -0.286 0.000 1.267 358 I HN 0.909 nan 8.210 nan 0.000 0.431 359 G N 5.137 113.616 108.800 -0.535 0.000 2.371 359 G HA2 0.690 4.555 3.960 -0.159 0.000 0.326 359 G HA3 0.690 4.555 3.960 -0.159 0.000 0.326 359 G C -1.471 172.869 174.900 -0.934 0.000 1.127 359 G CA -0.226 44.317 45.100 -0.929 0.000 0.885 359 G HN 0.294 nan 8.290 nan 0.000 0.477 360 F N 0.548 120.130 119.950 -0.614 0.000 2.520 360 F HA 0.747 5.181 4.527 -0.156 0.000 0.322 360 F C 0.467 176.063 175.800 -0.340 0.000 1.103 360 F CA -0.397 57.355 58.000 -0.414 0.000 0.926 360 F CB 2.724 41.548 39.000 -0.293 0.000 1.154 360 F HN 0.719 nan 8.300 nan 0.000 0.453 361 A N 1.404 124.220 122.820 -0.007 0.000 2.594 361 A HA 0.738 4.963 4.320 -0.159 0.000 0.291 361 A C -1.537 176.236 177.584 0.315 0.000 1.105 361 A CA -0.828 51.255 52.037 0.078 0.000 0.694 361 A CB 1.053 19.944 19.000 -0.183 0.000 1.291 361 A HN 0.428 nan 8.150 nan 0.000 0.410 362 V N 1.714 121.798 119.914 0.284 0.000 2.529 362 V HA 0.253 4.278 4.120 -0.159 0.000 0.292 362 V C 1.219 177.375 176.094 0.103 0.000 1.028 362 V CA 0.385 62.794 62.300 0.183 0.000 1.074 362 V CB 0.913 32.784 31.823 0.080 0.000 0.958 362 V HN 0.915 nan 8.190 nan 0.000 0.481 363 S N 3.853 119.565 115.700 0.019 0.000 2.600 363 S HA 0.400 4.775 4.470 -0.159 0.000 0.265 363 S C 1.354 175.882 174.600 -0.121 0.000 1.325 363 S CA 0.036 58.220 58.200 -0.027 0.000 1.002 363 S CB 1.300 64.449 63.200 -0.085 0.000 0.921 363 S HN 0.948 nan 8.310 nan 0.000 0.554 364 A N 1.434 124.161 122.820 -0.155 0.000 2.014 364 A HA 0.009 4.234 4.320 -0.159 0.000 0.218 364 A C 1.620 179.120 177.584 -0.141 0.000 1.163 364 A CA 1.073 53.010 52.037 -0.166 0.000 0.652 364 A CB -1.004 17.897 19.000 -0.165 0.000 0.808 364 A HN 1.130 nan 8.150 nan 0.000 0.449 365 c N 1.429 119.849 118.600 -0.301 0.000 2.865 365 c HA 0.567 5.041 4.570 -0.159 0.000 0.545 365 c C 0.537 174.465 174.090 -0.270 0.000 1.154 365 c CA -1.016 54.904 56.329 -0.682 0.000 1.375 365 c CB -2.447 39.305 42.510 -1.263 0.000 1.627 365 c HN 0.577 nan 8.230 nan 0.000 0.623 366 H N -0.244 118.768 119.070 -0.097 0.000 2.499 366 H HA 0.618 5.079 4.556 -0.159 0.000 0.352 366 H C -0.428 174.986 175.328 0.143 0.000 1.237 366 H CA -1.113 54.911 56.048 -0.040 0.000 1.343 366 H CB 0.509 30.212 29.762 -0.100 0.000 1.578 366 H HN 0.289 nan 8.280 nan 0.000 0.577 367 V N 2.054 121.905 119.914 -0.105 0.000 2.470 367 V HA 0.080 4.105 4.120 -0.159 0.000 0.276 367 V C 0.958 176.814 176.094 -0.397 0.000 1.040 367 V CA -0.440 61.745 62.300 -0.192 0.000 1.008 367 V CB -0.236 31.480 31.823 -0.177 0.000 0.990 367 V HN 0.746 nan 8.190 nan 0.000 0.477 368 H N 4.110 122.936 119.070 -0.406 0.000 2.508 368 H HA 0.512 4.973 4.556 -0.159 0.000 0.358 368 H C -0.936 174.195 175.328 -0.328 0.000 1.212 368 H CA 0.029 55.853 56.048 -0.373 0.000 1.356 368 H CB 1.888 31.478 29.762 -0.287 0.000 1.525 368 H HN 0.896 nan 8.280 nan 0.000 0.578 369 D N 1.971 122.268 120.400 -0.172 0.000 2.625 369 D HA -0.058 4.486 4.640 -0.159 0.000 0.203 369 D C 0.337 176.557 176.300 -0.134 0.000 1.230 369 D CA -0.392 53.522 54.000 -0.143 0.000 0.784 369 D CB 0.760 41.442 40.800 -0.196 0.000 1.936 369 D HN 0.728 nan 8.370 nan 0.000 0.522 370 E N 2.040 122.152 120.200 -0.146 0.000 2.209 370 E HA -0.139 4.116 4.350 -0.159 0.000 0.196 370 E C 0.668 176.893 176.600 -0.625 0.000 0.993 370 E CA 1.294 57.424 56.400 -0.450 0.000 0.819 370 E CB 0.167 29.424 29.700 -0.738 0.000 0.745 370 E HN 0.476 nan 8.360 nan 0.000 0.477 371 F N -1.165 118.773 119.950 -0.020 0.000 2.740 371 F HA 0.302 4.733 4.527 -0.159 0.000 0.304 371 F C 0.894 176.677 175.800 -0.028 0.000 1.098 371 F CA -0.251 57.740 58.000 -0.015 0.000 1.258 371 F CB 0.697 39.703 39.000 0.009 0.000 1.061 371 F HN -0.347 nan 8.300 nan 0.000 0.598 372 R N -0.521 120.035 120.500 0.094 0.000 2.744 372 R HA 0.570 4.815 4.340 -0.159 0.000 0.279 372 R C -0.923 175.355 176.300 -0.037 0.000 0.977 372 R CA -0.530 55.597 56.100 0.045 0.000 0.906 372 R CB 2.264 32.601 30.300 0.062 0.000 1.197 372 R HN -0.215 nan 8.270 nan 0.000 0.463 373 T N 0.520 115.064 114.554 -0.016 0.000 2.887 373 T HA 0.598 4.852 4.350 -0.159 0.000 0.288 373 T C -0.579 174.129 174.700 0.014 0.000 1.021 373 T CA -0.435 61.648 62.100 -0.028 0.000 1.000 373 T CB 1.391 70.260 68.868 0.001 0.000 1.034 373 T HN 0.665 nan 8.240 nan 0.000 0.467 374 A N 2.344 125.168 122.820 0.005 0.000 2.483 374 A HA 0.711 4.936 4.320 -0.159 0.000 0.238 374 A C 0.352 178.011 177.584 0.126 0.000 1.070 374 A CA 0.121 52.188 52.037 0.050 0.000 0.770 374 A CB -0.272 18.673 19.000 -0.092 0.000 1.008 374 A HN 1.334 nan 8.150 nan 0.000 0.497 375 A N 0.770 123.721 122.820 0.218 0.000 2.606 375 A HA 0.647 4.872 4.320 -0.159 0.000 0.293 375 A C -1.295 176.423 177.584 0.225 0.000 1.082 375 A CA -0.404 51.750 52.037 0.195 0.000 0.685 375 A CB 1.329 20.390 19.000 0.102 0.000 1.284 375 A HN 1.385 nan 8.150 nan 0.000 0.408 376 V N 1.597 121.603 119.914 0.153 0.000 2.380 376 V HA 0.493 4.518 4.120 -0.159 0.000 0.286 376 V C -0.570 175.474 176.094 -0.084 0.000 1.015 376 V CA -0.185 62.133 62.300 0.030 0.000 0.834 376 V CB 1.061 32.946 31.823 0.104 0.000 1.009 376 V HN 0.899 nan 8.190 nan 0.000 0.428 377 E N 2.554 122.640 120.200 -0.191 0.000 2.248 377 E HA 0.816 5.070 4.350 -0.159 0.000 0.267 377 E C 0.031 176.453 176.600 -0.295 0.000 0.877 377 E CA -0.492 55.820 56.400 -0.147 0.000 0.759 377 E CB 2.741 32.476 29.700 0.058 0.000 1.182 377 E HN 0.832 nan 8.360 nan 0.000 0.418 378 G N 2.081 110.546 108.800 -0.559 0.000 2.600 378 G HA2 0.518 4.383 3.960 -0.159 0.000 0.293 378 G HA3 0.518 4.383 3.960 -0.159 0.000 0.293 378 G C -2.864 171.832 174.900 -0.341 0.000 1.408 378 G CA -0.890 43.760 45.100 -0.750 0.000 0.782 378 G HN 0.358 nan 8.290 nan 0.000 0.482 379 P HA 0.693 nan 4.420 nan 0.000 0.279 379 P C -1.510 175.523 177.300 -0.446 0.000 1.252 379 P CA -0.419 62.595 63.100 -0.143 0.000 0.811 379 P CB 1.115 32.927 31.700 0.187 0.000 1.035 380 F N -0.510 119.449 119.950 0.016 0.000 2.551 380 F HA 0.317 4.752 4.527 -0.153 0.000 0.316 380 F C 0.183 176.017 175.800 0.057 0.000 1.089 380 F CA -0.971 57.059 58.000 0.049 0.000 0.915 380 F CB 1.827 40.890 39.000 0.105 0.000 1.186 380 F HN 0.022 nan 8.300 nan 0.000 0.456 381 V N 0.562 120.585 119.914 0.181 0.000 2.546 381 V HA 0.800 4.824 4.120 -0.159 0.000 0.284 381 V C -0.035 176.123 176.094 0.107 0.000 1.050 381 V CA -0.435 61.941 62.300 0.126 0.000 0.981 381 V CB 0.636 32.504 31.823 0.076 0.000 0.990 381 V HN 0.919 nan 8.190 nan 0.000 0.474 382 T N 1.315 115.915 114.554 0.076 0.000 2.754 382 T HA 0.662 4.917 4.350 -0.159 0.000 0.296 382 T C -0.538 174.177 174.700 0.025 0.000 1.205 382 T CA -0.872 61.245 62.100 0.028 0.000 1.009 382 T CB 1.381 70.257 68.868 0.013 0.000 1.368 382 T HN 0.357 nan 8.240 nan 0.000 0.509 383 L N 2.197 123.425 121.223 0.009 0.000 2.468 383 L HA 0.482 4.727 4.340 -0.159 0.000 0.253 383 L C 0.644 177.532 176.870 0.030 0.000 1.237 383 L CA 0.518 55.368 54.840 0.018 0.000 0.823 383 L CB -0.100 41.967 42.059 0.013 0.000 1.124 383 L HN 1.082 nan 8.230 nan 0.000 0.504 384 D N -1.143 119.276 120.400 0.033 0.000 2.712 384 D HA 0.209 4.753 4.640 -0.159 0.000 0.252 384 D C 0.909 177.235 176.300 0.044 0.000 1.123 384 D CA -0.571 53.453 54.000 0.041 0.000 1.109 384 D CB 0.296 41.120 40.800 0.040 0.000 1.313 384 D HN 0.470 nan 8.370 nan 0.000 0.629 385 M N -0.001 119.627 119.600 0.047 0.000 2.067 385 M HA -0.173 4.212 4.480 -0.159 0.000 0.260 385 M C 1.452 177.778 176.300 0.043 0.000 1.069 385 M CA 1.718 57.049 55.300 0.052 0.000 1.117 385 M CB -0.130 32.501 32.600 0.051 0.000 1.334 385 M HN 0.391 nan 8.290 nan 0.000 0.407 386 E N 0.411 120.629 120.200 0.030 0.000 2.160 386 E HA -0.218 4.037 4.350 -0.159 0.000 0.195 386 E C 1.476 178.089 176.600 0.022 0.000 0.991 386 E CA 1.534 57.946 56.400 0.019 0.000 0.810 386 E CB -1.044 28.662 29.700 0.010 0.000 0.742 386 E HN 0.649 nan 8.360 nan 0.000 0.466 387 D N 0.059 120.474 120.400 0.025 0.000 2.224 387 D HA -0.040 4.504 4.640 -0.159 0.000 0.205 387 D C 1.503 177.824 176.300 0.034 0.000 0.965 387 D CA 0.850 54.863 54.000 0.022 0.000 0.852 387 D CB 0.002 40.813 40.800 0.018 0.000 0.947 387 D HN 0.249 nan 8.370 nan 0.000 0.494 388 c N 0.107 118.739 118.600 0.053 0.000 3.364 388 c HA 0.348 4.823 4.570 -0.159 0.000 0.340 388 c C 1.419 175.574 174.090 0.109 0.000 1.336 388 c CA -0.554 55.820 56.329 0.075 0.000 1.778 388 c CB 0.043 42.604 42.510 0.086 0.000 2.398 388 c HN 0.175 nan 8.230 nan 0.000 0.667 389 G N 0.046 108.906 108.800 0.101 0.000 2.378 389 G HA2 0.346 4.211 3.960 -0.159 0.000 0.255 389 G HA3 0.346 4.211 3.960 -0.159 0.000 0.255 389 G C -0.889 174.113 174.900 0.169 0.000 1.270 389 G CA 0.286 45.464 45.100 0.130 0.000 0.876 389 G HN 0.414 nan 8.290 nan 0.000 0.521 390 Y N 3.168 123.520 120.300 0.087 0.000 2.319 390 Y HA 0.248 4.710 4.550 -0.148 0.000 0.328 390 Y C 0.522 176.462 175.900 0.068 0.000 1.133 390 Y CA -0.414 57.744 58.100 0.095 0.000 1.265 390 Y CB 0.627 39.171 38.460 0.141 0.000 1.218 390 Y HN 0.489 nan 8.280 nan 0.000 0.508 391 N N 0.000 118.408 118.700 -0.487 0.000 1.763 391 N HA 0.000 4.645 4.740 -0.159 0.000 0.220 391 N CA 0.000 52.830 53.050 -0.367 0.000 0.885 391 N CB 0.000 38.344 38.487 -0.239 0.000 1.341 391 N HN 0.000 nan 8.380 nan 0.000 0.667