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 2ve1_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.611 174.600 0.018 0.000 1.055 3 S CA 0.000 58.208 58.200 0.013 0.000 1.107 3 S CB 0.000 63.206 63.200 0.010 0.000 0.593 4 V N 4.382 124.309 119.914 0.021 0.000 2.555 4 V HA 0.402 12.928 4.120 14.009 0.000 0.286 4 V C 0.927 177.035 176.094 0.022 0.000 1.044 4 V CA 0.030 62.347 62.300 0.029 0.000 1.026 4 V CB 1.206 33.048 31.823 0.033 0.000 0.981 4 V HN 0.888 nan 8.190 nan 0.000 0.480 5 S N 4.135 119.850 115.700 0.025 0.000 2.681 5 S HA 0.494 13.369 4.470 14.009 0.000 0.270 5 S C -0.178 174.432 174.600 0.017 0.000 1.209 5 S CA -0.863 57.347 58.200 0.017 0.000 0.988 5 S CB 0.869 64.077 63.200 0.014 0.000 1.006 5 S HN 0.659 nan 8.310 nan 0.000 0.558 6 K N 0.949 121.356 120.400 0.012 0.000 2.244 6 K HA 0.585 13.310 4.320 14.009 0.000 0.260 6 K C -0.540 176.066 176.600 0.010 0.000 0.951 6 K CA -0.555 55.738 56.287 0.009 0.000 0.826 6 K CB 1.752 34.257 32.500 0.008 0.000 1.108 6 K HN 0.648 nan 8.250 nan 0.000 0.433 7 A N 2.727 125.549 122.820 0.004 0.000 2.407 7 A HA 0.058 12.784 4.320 14.009 0.000 0.248 7 A C 0.084 177.680 177.584 0.021 0.000 1.082 7 A CA -0.359 51.681 52.037 0.006 0.000 0.785 7 A CB 0.122 19.107 19.000 -0.024 0.000 1.020 7 A HN 0.836 nan 8.150 nan 0.000 0.489 8 N N 2.085 120.804 118.700 0.032 0.000 2.415 8 N HA 0.298 13.443 4.740 14.009 0.000 0.246 8 N C -1.387 174.165 175.510 0.070 0.000 1.078 8 N CA -0.052 53.025 53.050 0.046 0.000 0.942 8 N CB 0.671 39.179 38.487 0.036 0.000 1.140 8 N HN 0.258 nan 8.380 nan 0.000 0.501 9 V N 5.982 125.951 119.914 0.092 0.000 2.289 9 V HA 0.325 12.850 4.120 14.009 0.000 0.272 9 V C -2.087 174.120 176.094 0.189 0.000 1.026 9 V CA -1.414 60.964 62.300 0.131 0.000 0.807 9 V CB 0.975 32.853 31.823 0.091 0.000 1.044 9 V HN 0.617 nan 8.190 nan 0.000 0.443 10 P HA 0.317 nan 4.420 nan 0.000 0.274 10 P C -0.507 176.942 177.300 0.249 0.000 1.231 10 P CA -0.469 62.728 63.100 0.162 0.000 0.790 10 P CB 0.842 32.597 31.700 0.091 0.000 0.951 11 K N 2.292 122.819 120.400 0.211 0.000 2.285 11 K HA 0.397 13.123 4.320 14.009 0.000 0.286 11 K C -0.235 176.479 176.600 0.190 0.000 1.072 11 K CA -0.212 56.218 56.287 0.239 0.000 0.913 11 K CB 0.249 32.846 32.500 0.162 0.000 1.067 11 K HN 0.432 nan 8.250 nan 0.000 0.479 12 I N 2.591 123.311 120.570 0.252 0.000 2.355 12 I HA 0.044 12.620 4.170 14.009 0.000 0.288 12 I C -0.020 176.205 176.117 0.179 0.000 0.999 12 I CA -0.835 60.557 61.300 0.153 0.000 1.163 12 I CB 1.321 39.346 38.000 0.040 0.000 1.316 12 I HN 0.504 nan 8.210 nan 0.000 0.454 13 D N 6.510 126.983 120.400 0.120 0.000 2.349 13 D HA 0.013 13.058 4.640 14.009 0.000 0.266 13 D C 0.927 177.304 176.300 0.128 0.000 1.293 13 D CA 0.101 54.175 54.000 0.123 0.000 0.926 13 D CB 1.301 42.151 40.800 0.083 0.000 1.090 13 D HN 0.409 nan 8.370 nan 0.000 0.502 14 V N 1.743 121.771 119.914 0.189 0.000 3.647 14 V HA 0.006 12.531 4.120 14.009 0.000 0.279 14 V C 1.935 178.173 176.094 0.239 0.000 1.314 14 V CA 0.678 63.090 62.300 0.187 0.000 1.125 14 V CB -0.447 31.519 31.823 0.239 0.000 0.907 14 V HN 0.480 nan 8.190 nan 0.000 0.434 15 S N 1.547 117.397 115.700 0.250 0.000 2.383 15 S HA -0.049 12.827 4.470 14.009 0.000 0.229 15 S C 0.035 174.801 174.600 0.276 0.000 1.030 15 S CA 1.617 60.004 58.200 0.310 0.000 1.002 15 S CB -1.914 61.383 63.200 0.163 0.000 0.829 15 S HN 0.577 nan 8.310 nan 0.000 0.467 16 P HA 0.030 nan 4.420 nan 0.000 0.221 16 P C 1.195 178.545 177.300 0.084 0.000 1.145 16 P CA 0.755 63.920 63.100 0.110 0.000 0.795 16 P CB -0.255 31.482 31.700 0.061 0.000 0.775 17 L N -2.920 118.320 121.223 0.028 0.000 2.456 17 L HA -0.063 12.682 4.340 14.009 0.000 0.224 17 L C 1.368 178.104 176.870 -0.223 0.000 1.148 17 L CA 0.883 55.651 54.840 -0.119 0.000 0.825 17 L CB -0.708 41.228 42.059 -0.205 0.000 0.937 17 L HN -0.038 nan 8.230 nan 0.000 0.450 18 F N -0.527 119.459 119.950 0.059 0.000 2.727 18 F HA 0.240 13.173 4.527 14.010 0.000 0.302 18 F C 1.549 177.377 175.800 0.047 0.000 1.097 18 F CA -0.187 57.847 58.000 0.057 0.000 1.330 18 F CB -0.017 39.017 39.000 0.057 0.000 1.084 18 F HN -0.062 nan 8.300 nan 0.000 0.578 19 G N -0.906 107.998 108.800 0.174 0.000 2.938 19 G HA2 0.272 12.637 3.960 14.009 0.000 0.258 19 G HA3 0.272 12.637 3.960 14.009 0.000 0.258 19 G C -0.347 174.599 174.900 0.076 0.000 1.356 19 G CA -0.401 44.771 45.100 0.120 0.000 1.052 19 G HN -0.019 nan 8.290 nan 0.000 0.550 20 D N -0.278 120.157 120.400 0.060 0.000 2.538 20 D HA 0.096 13.142 4.640 14.009 0.000 0.231 20 D C -0.530 175.791 176.300 0.034 0.000 1.229 20 D CA -0.074 53.952 54.000 0.043 0.000 0.828 20 D CB 1.037 41.861 40.800 0.039 0.000 1.035 20 D HN 0.245 nan 8.370 nan 0.000 0.495 21 D N 1.730 122.151 120.400 0.036 0.000 2.422 21 D HA 0.026 13.071 4.640 14.009 0.000 0.227 21 D C 1.360 177.674 176.300 0.023 0.000 1.190 21 D CA -0.116 53.901 54.000 0.028 0.000 0.905 21 D CB 0.942 41.760 40.800 0.030 0.000 1.034 21 D HN -0.200 nan 8.370 nan 0.000 0.507 22 Q N 2.745 122.556 119.800 0.018 0.000 2.079 22 Q HA -0.102 12.643 4.340 14.009 0.000 0.200 22 Q C 1.841 177.847 176.000 0.010 0.000 0.974 22 Q CA 1.322 57.133 55.803 0.014 0.000 0.840 22 Q CB -0.501 28.243 28.738 0.011 0.000 0.898 22 Q HN 0.630 nan 8.270 nan 0.000 0.430 23 A N 1.339 124.164 122.820 0.009 0.000 1.902 23 A HA -0.086 12.639 4.320 14.009 0.000 0.217 23 A C 2.370 179.957 177.584 0.006 0.000 1.181 23 A CA 2.015 54.055 52.037 0.006 0.000 0.623 23 A CB -0.761 18.243 19.000 0.006 0.000 0.818 23 A HN 0.364 nan 8.150 nan 0.000 0.443 24 A N -0.105 122.722 122.820 0.011 0.000 1.940 24 A HA -0.181 12.545 4.320 14.009 0.000 0.219 24 A C 2.095 179.684 177.584 0.008 0.000 1.176 24 A CA 1.788 53.833 52.037 0.013 0.000 0.631 24 A CB -0.408 18.606 19.000 0.023 0.000 0.814 24 A HN 0.566 nan 8.150 nan 0.000 0.446 25 K N -0.950 119.455 120.400 0.009 0.000 2.097 25 K HA -0.043 12.682 4.320 14.009 0.000 0.205 25 K C 1.971 178.566 176.600 -0.008 0.000 1.050 25 K CA 1.250 57.537 56.287 0.001 0.000 0.938 25 K CB -0.294 32.209 32.500 0.005 0.000 0.718 25 K HN 0.387 nan 8.250 nan 0.000 0.442 26 M N 0.820 120.418 119.600 -0.004 0.000 2.159 26 M HA -0.128 12.758 4.480 14.009 0.000 0.263 26 M C 1.944 178.233 176.300 -0.017 0.000 1.063 26 M CA 1.568 56.863 55.300 -0.008 0.000 1.110 26 M CB -0.800 31.798 32.600 -0.003 0.000 1.374 26 M HN 0.128 nan 8.290 nan 0.000 0.411 27 R N -0.544 119.946 120.500 -0.015 0.000 2.148 27 R HA -0.046 12.699 4.340 14.009 0.000 0.227 27 R C 2.200 178.474 176.300 -0.042 0.000 1.103 27 R CA 0.870 56.957 56.100 -0.022 0.000 0.983 27 R CB -0.384 29.909 30.300 -0.012 0.000 0.874 27 R HN 0.232 nan 8.270 nan 0.000 0.451 28 V N 0.916 120.803 119.914 -0.047 0.000 2.346 28 V HA -0.156 12.370 4.120 14.009 0.000 0.244 28 V C 2.495 178.507 176.094 -0.136 0.000 1.037 28 V CA 1.772 64.022 62.300 -0.083 0.000 1.029 28 V CB -0.703 31.084 31.823 -0.060 0.000 0.663 28 V HN 0.338 nan 8.190 nan 0.000 0.454 29 A N -0.349 122.414 122.820 -0.095 0.000 1.927 29 A HA -0.344 12.381 4.320 14.009 0.000 0.220 29 A C 2.265 179.789 177.584 -0.099 0.000 1.185 29 A CA 2.337 54.319 52.037 -0.091 0.000 0.639 29 A CB -0.631 18.357 19.000 -0.020 0.000 0.820 29 A HN 0.532 nan 8.150 nan 0.000 0.451 30 Q N -0.347 119.409 119.800 -0.073 0.000 2.124 30 Q HA -0.227 12.518 4.340 14.009 0.000 0.202 30 Q C 2.115 178.051 176.000 -0.107 0.000 0.977 30 Q CA 2.124 57.892 55.803 -0.058 0.000 0.850 30 Q CB -0.260 28.457 28.738 -0.035 0.000 0.901 30 Q HN 0.843 nan 8.270 nan 0.000 0.429 31 Q N -0.160 119.546 119.800 -0.157 0.000 2.079 31 Q HA -0.073 12.673 4.340 14.009 0.000 0.200 31 Q C 2.290 178.067 176.000 -0.371 0.000 0.974 31 Q CA 1.257 56.933 55.803 -0.212 0.000 0.840 31 Q CB -0.017 28.602 28.738 -0.198 0.000 0.898 31 Q HN 0.404 nan 8.270 nan 0.000 0.430 32 I N 0.855 121.122 120.570 -0.506 0.000 2.226 32 I HA -0.281 12.294 4.170 14.009 0.000 0.245 32 I C 2.032 177.847 176.117 -0.504 0.000 1.100 32 I CA 1.366 62.216 61.300 -0.750 0.000 1.374 32 I CB -0.270 37.241 38.000 -0.815 0.000 1.057 32 I HN 0.235 nan 8.210 nan 0.000 0.413 33 D N 0.991 121.230 120.400 -0.268 0.000 2.106 33 D HA -0.236 12.809 4.640 14.009 0.000 0.191 33 D C 2.173 178.385 176.300 -0.146 0.000 0.997 33 D CA 1.932 55.874 54.000 -0.096 0.000 0.834 33 D CB 0.025 40.877 40.800 0.087 0.000 0.956 33 D HN 0.312 nan 8.370 nan 0.000 0.448 34 A N 0.349 123.092 122.820 -0.129 0.000 1.902 34 A HA 0.030 12.755 4.320 14.009 0.000 0.217 34 A C 2.392 179.902 177.584 -0.122 0.000 1.181 34 A CA 2.336 54.316 52.037 -0.096 0.000 0.623 34 A CB -1.199 17.758 19.000 -0.072 0.000 0.818 34 A HN 0.354 nan 8.150 nan 0.000 0.443 35 A N -0.535 122.186 122.820 -0.165 0.000 1.908 35 A HA -0.108 12.618 4.320 14.009 0.000 0.218 35 A C 2.420 179.924 177.584 -0.133 0.000 1.181 35 A CA 2.186 54.157 52.037 -0.109 0.000 0.627 35 A CB -0.880 18.061 19.000 -0.099 0.000 0.818 35 A HN 0.459 nan 8.150 nan 0.000 0.445 36 S N -0.826 114.703 115.700 -0.284 0.000 2.423 36 S HA -0.051 12.825 4.470 14.009 0.000 0.231 36 S C 1.925 176.349 174.600 -0.293 0.000 1.014 36 S CA 0.770 58.726 58.200 -0.407 0.000 0.965 36 S CB -0.179 62.393 63.200 -1.046 0.000 0.785 36 S HN 0.532 nan 8.310 nan 0.000 0.495 37 R N 0.557 120.923 120.500 -0.222 0.000 2.246 37 R HA 0.151 12.897 4.340 14.009 0.000 0.199 37 R C 1.083 177.322 176.300 -0.101 0.000 0.984 37 R CA 0.424 56.427 56.100 -0.162 0.000 1.015 37 R CB -0.058 30.153 30.300 -0.147 0.000 0.930 37 R HN 0.357 nan 8.270 nan 0.000 0.475 38 D N 0.024 120.378 120.400 -0.075 0.000 2.502 38 D HA -0.056 12.989 4.640 14.009 0.000 0.271 38 D C 1.605 177.899 176.300 -0.011 0.000 1.228 38 D CA 1.563 55.542 54.000 -0.035 0.000 1.032 38 D CB -0.090 40.699 40.800 -0.019 0.000 0.925 38 D HN 0.006 nan 8.370 nan 0.000 0.248 39 T N -3.274 111.298 114.554 0.029 0.000 3.023 39 T HA 0.290 13.045 4.350 14.009 0.000 0.266 39 T C 1.565 176.332 174.700 0.111 0.000 1.093 39 T CA 1.292 63.441 62.100 0.083 0.000 1.129 39 T CB 0.219 69.165 68.868 0.130 0.000 0.899 39 T HN 0.559 nan 8.240 nan 0.000 0.491 40 G N 0.468 109.290 108.800 0.037 0.000 2.259 40 G HA2 -0.110 12.256 3.960 14.009 0.000 0.217 40 G HA3 -0.110 12.256 3.960 14.009 0.000 0.217 40 G C -0.125 174.670 174.900 -0.176 0.000 1.001 40 G CA -0.347 44.692 45.100 -0.103 0.000 0.627 40 G HN 0.522 nan 8.290 nan 0.000 0.501 41 F N 1.212 121.148 119.950 -0.024 0.000 2.450 41 F HA 0.785 13.724 4.527 14.019 0.000 0.332 41 F C 0.364 176.192 175.800 0.048 0.000 1.093 41 F CA -0.922 57.033 58.000 -0.075 0.000 1.003 41 F CB 1.418 40.315 39.000 -0.173 0.000 1.151 41 F HN 0.242 nan 8.300 nan 0.000 0.474 42 F N 0.116 120.077 119.950 0.017 0.000 2.664 42 F HA 0.679 13.611 4.527 14.007 0.000 0.317 42 F C -2.159 173.606 175.800 -0.057 0.000 1.108 42 F CA -1.910 56.085 58.000 -0.007 0.000 0.957 42 F CB 0.945 39.943 39.000 -0.003 0.000 1.365 42 F HN 0.243 nan 8.300 nan 0.000 0.475 43 Y N 1.635 122.068 120.300 0.222 0.000 2.328 43 Y HA 0.663 13.622 4.550 14.014 0.000 0.337 43 Y C 0.242 176.314 175.900 0.287 0.000 1.008 43 Y CA -0.944 57.237 58.100 0.136 0.000 1.129 43 Y CB 1.686 40.226 38.460 0.134 0.000 1.185 43 Y HN 0.959 nan 8.280 nan 0.000 0.476 44 A N 4.406 127.458 122.820 0.387 0.000 2.347 44 A HA 0.612 13.337 4.320 14.009 0.000 0.287 44 A C -0.375 177.508 177.584 0.499 0.000 1.199 44 A CA -0.388 51.921 52.037 0.453 0.000 0.851 44 A CB -0.491 18.724 19.000 0.359 0.000 1.118 44 A HN 0.650 nan 8.150 nan 0.000 0.525 45 V N 0.846 121.000 119.914 0.400 0.000 3.046 45 V HA 0.716 13.241 4.120 14.009 0.000 0.316 45 V C 0.464 176.675 176.094 0.195 0.000 1.104 45 V CA -0.751 61.736 62.300 0.311 0.000 1.006 45 V CB 1.413 33.353 31.823 0.195 0.000 1.058 45 V HN 1.024 nan 8.190 nan 0.000 0.440 46 N N 1.287 119.996 118.700 0.015 0.000 2.714 46 N HA -0.227 12.919 4.740 14.009 0.000 0.253 46 N C 0.436 175.945 175.510 -0.001 0.000 1.024 46 N CA 1.370 54.389 53.050 -0.050 0.000 0.726 46 N CB -1.359 37.144 38.487 0.027 0.000 0.908 46 N HN 1.282 nan 8.380 nan 0.000 0.542 47 H N -2.366 116.799 119.070 0.160 0.000 2.592 47 H HA 0.444 13.406 4.556 14.011 0.000 0.265 47 H C 1.753 177.102 175.328 0.033 0.000 0.955 47 H CA 0.945 57.104 56.048 0.184 0.000 1.175 47 H CB 0.020 29.937 29.762 0.259 0.000 1.433 47 H HN 0.361 nan 8.280 nan 0.000 0.537 48 G N 0.627 109.414 108.800 -0.022 0.000 2.205 48 G HA2 -0.285 12.081 3.960 14.009 0.000 0.261 48 G HA3 -0.285 12.081 3.960 14.009 0.000 0.261 48 G C 0.148 175.118 174.900 0.117 0.000 0.980 48 G CA 0.281 45.364 45.100 -0.029 0.000 0.632 48 G HN 0.435 nan 8.290 nan 0.000 0.533 49 I N 1.100 121.913 120.570 0.406 0.000 2.396 49 I HA 0.200 12.776 4.170 14.009 0.000 0.292 49 I C 0.366 176.663 176.117 0.300 0.000 0.999 49 I CA -0.838 60.662 61.300 0.334 0.000 1.310 49 I CB 1.221 39.434 38.000 0.354 0.000 1.404 49 I HN 0.061 nan 8.210 nan 0.000 0.496 50 N N 6.073 124.881 118.700 0.180 0.000 2.466 50 N HA 0.040 13.185 4.740 14.009 0.000 0.263 50 N C 0.679 176.231 175.510 0.070 0.000 1.178 50 N CA -0.210 52.909 53.050 0.114 0.000 0.983 50 N CB 0.882 39.418 38.487 0.082 0.000 1.331 50 N HN 0.532 nan 8.380 nan 0.000 0.500 51 V N 1.797 121.721 119.914 0.015 0.000 3.129 51 V HA -0.116 12.410 4.120 14.009 0.000 0.259 51 V C 2.036 177.962 176.094 -0.280 0.000 1.116 51 V CA 1.100 63.235 62.300 -0.275 0.000 1.127 51 V CB -0.631 30.867 31.823 -0.541 0.000 0.742 51 V HN 0.678 nan 8.190 nan 0.000 0.474 52 Q N 1.770 121.512 119.800 -0.096 0.000 2.172 52 Q HA -0.197 12.548 4.340 14.009 0.000 0.200 52 Q C 2.198 178.163 176.000 -0.059 0.000 0.964 52 Q CA 1.764 57.536 55.803 -0.052 0.000 0.855 52 Q CB -0.533 28.200 28.738 -0.009 0.000 0.918 52 Q HN 0.574 nan 8.270 nan 0.000 0.444 53 R N 0.851 121.323 120.500 -0.046 0.000 2.313 53 R HA 0.073 12.818 4.340 14.009 0.000 0.199 53 R C 1.524 177.787 176.300 -0.063 0.000 0.958 53 R CA 0.416 56.493 56.100 -0.039 0.000 1.047 53 R CB -0.011 30.301 30.300 0.020 0.000 0.955 53 R HN 0.464 nan 8.270 nan 0.000 0.481 54 L N -2.292 118.881 121.223 -0.083 0.000 2.600 54 L HA 0.383 13.129 4.340 14.009 0.000 0.213 54 L C 1.779 178.612 176.870 -0.061 0.000 1.045 54 L CA 1.043 55.852 54.840 -0.052 0.000 0.863 54 L CB -0.465 41.466 42.059 -0.213 0.000 1.189 54 L HN 0.037 nan 8.230 nan 0.000 0.484 55 S N -0.799 114.862 115.700 -0.065 0.000 2.423 55 S HA -0.153 12.723 4.470 14.009 0.000 0.231 55 S C 1.916 176.539 174.600 0.037 0.000 1.014 55 S CA 1.266 59.508 58.200 0.070 0.000 0.965 55 S CB -0.300 63.000 63.200 0.166 0.000 0.785 55 S HN 0.589 nan 8.310 nan 0.000 0.495 56 Q N 0.791 120.571 119.800 -0.035 0.000 1.967 56 Q HA -0.091 12.654 4.340 14.009 0.000 0.202 56 Q C 2.223 178.174 176.000 -0.082 0.000 0.985 56 Q CA 1.250 57.023 55.803 -0.050 0.000 0.839 56 Q CB -0.304 28.387 28.738 -0.079 0.000 0.906 56 Q HN 0.467 nan 8.270 nan 0.000 0.423 57 K N -0.119 120.135 120.400 -0.243 0.000 2.160 57 K HA -0.122 12.603 4.320 14.009 0.000 0.206 57 K C 2.019 178.582 176.600 -0.062 0.000 1.047 57 K CA 1.404 57.467 56.287 -0.373 0.000 0.930 57 K CB -0.439 31.269 32.500 -1.320 0.000 0.720 57 K HN 0.244 nan 8.250 nan 0.000 0.450 58 T N 1.481 116.066 114.554 0.052 0.000 2.809 58 T HA -0.040 12.715 4.350 14.009 0.000 0.260 58 T C 1.795 176.647 174.700 0.252 0.000 1.039 58 T CA 0.751 62.994 62.100 0.238 0.000 1.141 58 T CB 0.111 69.142 68.868 0.272 0.000 0.869 58 T HN 0.165 nan 8.240 nan 0.000 0.437 59 K N 1.404 121.925 120.400 0.201 0.000 1.980 59 K HA -0.210 12.516 4.320 14.009 0.000 0.223 59 K C 2.157 178.845 176.600 0.147 0.000 1.052 59 K CA 1.798 58.194 56.287 0.181 0.000 0.974 59 K CB -0.632 31.936 32.500 0.113 0.000 0.734 59 K HN 0.486 nan 8.250 nan 0.000 0.447 60 E N 0.000 120.259 120.200 0.098 0.000 2.119 60 E HA -0.281 12.475 4.350 14.009 0.000 0.221 60 E C 1.891 178.550 176.600 0.098 0.000 1.062 60 E CA 2.128 58.575 56.400 0.077 0.000 0.894 60 E CB -0.492 29.245 29.700 0.062 0.000 0.785 60 E HN 0.278 nan 8.360 nan 0.000 0.472 61 F N 1.516 121.447 119.950 -0.032 0.000 2.027 61 F HA -0.317 12.615 4.527 14.009 0.000 0.297 61 F C 2.445 178.179 175.800 -0.110 0.000 1.129 61 F CA 2.258 60.149 58.000 -0.181 0.000 1.195 61 F CB -0.509 38.232 39.000 -0.431 0.000 0.960 61 F HN 0.126 nan 8.300 nan 0.000 0.485 62 H N -0.295 118.709 119.070 -0.110 0.000 2.387 62 H HA -0.134 12.826 4.556 14.008 0.000 0.299 62 H C 2.342 177.581 175.328 -0.149 0.000 1.090 62 H CA 1.854 57.796 56.048 -0.177 0.000 1.332 62 H CB -0.405 29.388 29.762 0.053 0.000 1.386 62 H HN 0.302 nan 8.280 nan 0.000 0.516 63 M N 0.178 119.809 119.600 0.051 0.000 2.132 63 M HA -0.092 12.793 4.480 14.009 0.000 0.263 63 M C 2.297 178.565 176.300 -0.053 0.000 1.065 63 M CA 1.415 56.718 55.300 0.005 0.000 1.122 63 M CB -1.025 31.592 32.600 0.027 0.000 1.365 63 M HN 0.233 nan 8.290 nan 0.000 0.411 64 S N -0.942 114.714 115.700 -0.073 0.000 2.548 64 S HA 0.202 13.077 4.470 14.009 0.000 0.215 64 S C 0.832 175.368 174.600 -0.107 0.000 0.976 64 S CA -0.450 57.695 58.200 -0.091 0.000 0.908 64 S CB -0.292 62.850 63.200 -0.097 0.000 0.781 64 S HN 0.415 nan 8.310 nan 0.000 0.519 65 I N 3.849 124.314 120.570 -0.176 0.000 2.588 65 I HA 0.181 12.757 4.170 14.009 0.000 0.283 65 I C 0.437 176.411 176.117 -0.239 0.000 1.119 65 I CA -0.092 61.062 61.300 -0.243 0.000 1.419 65 I CB 1.199 38.791 38.000 -0.681 0.000 1.394 65 I HN 0.347 nan 8.210 nan 0.000 0.562 66 T N 3.795 118.235 114.554 -0.190 0.000 2.927 66 T HA 0.437 13.192 4.350 14.009 0.000 0.281 66 T C -1.955 172.612 174.700 -0.221 0.000 0.998 66 T CA -1.666 60.338 62.100 -0.160 0.000 1.019 66 T CB 1.384 70.200 68.868 -0.087 0.000 1.061 66 T HN 0.353 nan 8.240 nan 0.000 0.518 67 P HA -0.128 nan 4.420 nan 0.000 0.216 67 P C 1.498 178.708 177.300 -0.150 0.000 1.153 67 P CA 1.140 64.097 63.100 -0.238 0.000 0.858 67 P CB 0.095 31.743 31.700 -0.086 0.000 0.789 68 E N 0.071 120.282 120.200 0.018 0.000 2.070 68 E HA -0.259 12.496 4.350 14.009 0.000 0.197 68 E C 1.845 178.487 176.600 0.070 0.000 1.004 68 E CA 1.408 57.880 56.400 0.120 0.000 0.805 68 E CB -0.254 29.490 29.700 0.074 0.000 0.744 68 E HN 0.308 nan 8.360 nan 0.000 0.451 69 E N 0.069 120.246 120.200 -0.037 0.000 2.106 69 E HA -0.170 12.586 4.350 14.009 0.000 0.192 69 E C 2.132 178.644 176.600 -0.146 0.000 0.984 69 E CA 0.984 57.347 56.400 -0.061 0.000 0.806 69 E CB 0.048 29.691 29.700 -0.095 0.000 0.750 69 E HN 0.206 nan 8.360 nan 0.000 0.458 70 K N 0.089 120.282 120.400 -0.344 0.000 2.057 70 K HA -0.143 12.583 4.320 14.009 0.000 0.206 70 K C 1.832 178.316 176.600 -0.192 0.000 1.050 70 K CA 1.341 57.313 56.287 -0.525 0.000 0.935 70 K CB -0.173 31.828 32.500 -0.831 0.000 0.715 70 K HN 0.218 nan 8.250 nan 0.000 0.439 71 W N 1.895 123.169 121.300 -0.043 0.000 2.358 71 W HA -0.182 12.883 4.660 14.009 0.000 0.303 71 W C 1.806 178.390 176.519 0.108 0.000 1.208 71 W CA 0.289 57.648 57.345 0.024 0.000 1.274 71 W CB -0.191 29.267 29.460 -0.003 0.000 1.138 71 W HN 0.082 nan 8.180 nan 0.000 0.515 72 D N 0.074 120.673 120.400 0.330 0.000 2.182 72 D HA -0.132 12.913 4.640 14.009 0.000 0.201 72 D C 1.912 178.423 176.300 0.351 0.000 0.986 72 D CA 1.265 55.453 54.000 0.313 0.000 0.847 72 D CB -0.423 40.491 40.800 0.189 0.000 0.942 72 D HN 0.211 nan 8.370 nan 0.000 0.467 73 L N -0.009 121.379 121.223 0.276 0.000 2.607 73 L HA 0.267 13.012 4.340 14.009 0.000 0.228 73 L C 0.807 177.904 176.870 0.379 0.000 1.123 73 L CA -0.380 54.631 54.840 0.285 0.000 0.890 73 L CB 0.103 42.337 42.059 0.291 0.000 1.103 73 L HN -0.141 nan 8.230 nan 0.000 0.468 74 A N 1.450 124.539 122.820 0.448 0.000 2.425 74 A HA 0.337 13.063 4.320 14.009 0.000 0.249 74 A C 0.447 178.284 177.584 0.421 0.000 1.084 74 A CA -0.451 51.840 52.037 0.423 0.000 0.781 74 A CB 0.009 19.259 19.000 0.416 0.000 1.019 74 A HN 0.324 nan 8.150 nan 0.000 0.490 75 I N -0.257 120.467 120.570 0.257 0.000 3.060 75 I HA 0.234 12.810 4.170 14.009 0.000 0.285 75 I C 1.398 177.591 176.117 0.127 0.000 1.190 75 I CA -0.423 60.945 61.300 0.112 0.000 1.363 75 I CB 0.441 38.333 38.000 -0.181 0.000 1.396 75 I HN 0.888 nan 8.210 nan 0.000 0.607 76 R N 2.842 123.374 120.500 0.053 0.000 2.139 76 R HA -0.175 12.571 4.340 14.009 0.000 0.243 76 R C 2.024 178.297 176.300 -0.046 0.000 1.145 76 R CA 1.847 57.965 56.100 0.029 0.000 0.976 76 R CB -0.473 29.829 30.300 0.004 0.000 0.866 76 R HN 0.936 nan 8.270 nan 0.000 0.449 77 A N -0.659 122.074 122.820 -0.146 0.000 2.070 77 A HA -0.144 12.581 4.320 14.009 0.000 0.220 77 A C 1.125 178.430 177.584 -0.466 0.000 1.159 77 A CA 1.065 52.904 52.037 -0.330 0.000 0.656 77 A CB -0.279 18.431 19.000 -0.484 0.000 0.800 77 A HN 0.514 nan 8.150 nan 0.000 0.453 78 Y N -2.023 118.303 120.300 0.043 0.000 2.444 78 Y HA 0.283 13.237 4.550 14.007 0.000 0.252 78 Y C 0.643 176.662 175.900 0.199 0.000 1.091 78 Y CA -0.113 58.080 58.100 0.154 0.000 1.276 78 Y CB 0.639 39.205 38.460 0.178 0.000 1.170 78 Y HN 0.305 nan 8.280 nan 0.000 0.517 79 N N 0.339 119.152 118.700 0.187 0.000 2.594 79 N HA 0.128 13.274 4.740 14.009 0.000 0.280 79 N C -0.133 175.342 175.510 -0.060 0.000 1.156 79 N CA -0.095 52.968 53.050 0.021 0.000 0.831 79 N CB 0.989 39.430 38.487 -0.078 0.000 1.379 79 N HN 0.046 nan 8.380 nan 0.000 0.536 80 K N 1.074 121.435 120.400 -0.065 0.000 2.360 80 K HA -0.091 12.634 4.320 14.009 0.000 0.201 80 K C 0.713 177.288 176.600 -0.041 0.000 1.046 80 K CA 1.122 57.381 56.287 -0.048 0.000 0.940 80 K CB 0.358 32.828 32.500 -0.051 0.000 0.748 80 K HN 0.594 nan 8.250 nan 0.000 0.465 81 E N -0.159 119.979 120.200 -0.104 0.000 2.338 81 E HA -0.122 12.634 4.350 14.009 0.000 0.197 81 E C 0.191 176.881 176.600 0.150 0.000 1.007 81 E CA 0.704 57.081 56.400 -0.038 0.000 0.849 81 E CB -0.002 29.638 29.700 -0.100 0.000 0.774 81 E HN 0.527 nan 8.360 nan 0.000 0.506 82 H N 0.442 119.536 119.070 0.040 0.000 2.499 82 H HA 0.153 13.114 4.556 14.008 0.000 0.262 82 H C 0.857 176.200 175.328 0.026 0.000 1.363 82 H CA -0.727 55.347 56.048 0.045 0.000 1.072 82 H CB 0.496 30.301 29.762 0.072 0.000 1.602 82 H HN -0.009 nan 8.280 nan 0.000 0.526 83 Q N 0.528 120.403 119.800 0.125 0.000 2.248 83 Q HA -0.155 12.590 4.340 14.009 0.000 0.208 83 Q C 0.941 176.969 176.000 0.046 0.000 0.984 83 Q CA 1.231 57.071 55.803 0.062 0.000 0.875 83 Q CB 0.121 28.883 28.738 0.039 0.000 0.910 83 Q HN 0.661 nan 8.270 nan 0.000 0.433 84 D N 0.237 120.666 120.400 0.048 0.000 2.289 84 D HA -0.048 12.998 4.640 14.009 0.000 0.207 84 D C 0.164 176.476 176.300 0.021 0.000 0.966 84 D CA 0.402 54.416 54.000 0.024 0.000 0.868 84 D CB 0.091 40.899 40.800 0.014 0.000 0.943 84 D HN 0.330 nan 8.370 nan 0.000 0.514 85 Q N 0.978 120.799 119.800 0.036 0.000 2.534 85 Q HA 0.164 12.909 4.340 14.009 0.000 0.223 85 Q C 0.799 176.810 176.000 0.018 0.000 1.239 85 Q CA -0.271 55.550 55.803 0.030 0.000 0.936 85 Q CB 1.302 30.070 28.738 0.050 0.000 1.457 85 Q HN -0.005 nan 8.270 nan 0.000 0.547 86 V N 1.784 121.701 119.914 0.006 0.000 2.672 86 V HA -0.068 12.458 4.120 14.009 0.000 0.242 86 V C 1.703 177.795 176.094 -0.003 0.000 1.059 86 V CA 1.254 63.547 62.300 -0.011 0.000 1.081 86 V CB 0.040 31.859 31.823 -0.007 0.000 0.752 86 V HN 0.574 nan 8.190 nan 0.000 0.472 87 R N 0.205 120.724 120.500 0.032 0.000 2.140 87 R HA 0.449 13.195 4.340 14.009 0.000 0.200 87 R C 0.923 177.300 176.300 0.130 0.000 1.069 87 R CA 0.676 56.830 56.100 0.090 0.000 1.088 87 R CB 0.151 30.485 30.300 0.057 0.000 1.012 87 R HN 0.381 nan 8.270 nan 0.000 0.500 88 A N 1.041 123.889 122.820 0.046 0.000 2.301 88 A HA 0.661 13.387 4.320 14.009 0.000 0.298 88 A C 0.216 177.793 177.584 -0.012 0.000 1.185 88 A CA 0.293 52.313 52.037 -0.029 0.000 0.830 88 A CB 0.800 19.752 19.000 -0.079 0.000 1.112 88 A HN 0.429 nan 8.150 nan 0.000 0.508 89 G N 0.095 108.854 108.800 -0.068 0.000 2.270 89 G HA2 0.184 12.549 3.960 14.009 0.000 0.268 89 G HA3 0.184 12.549 3.960 14.009 0.000 0.268 89 G C -1.234 173.910 174.900 0.407 0.000 1.312 89 G CA -0.611 44.582 45.100 0.155 0.000 1.050 89 G HN 1.018 nan 8.290 nan 0.000 0.474 90 Y N 0.405 120.959 120.300 0.425 0.000 2.323 90 Y HA 0.670 13.627 4.550 14.012 0.000 0.331 90 Y C -0.525 175.557 175.900 0.303 0.000 1.092 90 Y CA -0.249 58.117 58.100 0.444 0.000 1.150 90 Y CB 1.180 39.805 38.460 0.274 0.000 1.200 90 Y HN 0.432 nan 8.280 nan 0.000 0.472 91 Y N 6.087 126.267 120.300 -0.199 0.000 2.478 91 Y HA 0.333 13.287 4.550 14.006 0.000 0.329 91 Y C -0.842 174.803 175.900 -0.425 0.000 0.967 91 Y CA -1.342 56.653 58.100 -0.175 0.000 1.255 91 Y CB 0.163 38.596 38.460 -0.046 0.000 1.103 91 Y HN 0.410 nan 8.280 nan 0.000 0.497 92 L N 2.392 123.173 121.223 -0.737 0.000 2.417 92 L HA 0.302 13.048 4.340 14.009 0.000 0.268 92 L C 0.874 177.538 176.870 -0.344 0.000 1.158 92 L CA 0.047 54.596 54.840 -0.485 0.000 0.819 92 L CB 0.568 42.203 42.059 -0.707 0.000 1.112 92 L HN 0.650 nan 8.230 nan 0.000 0.458 93 S N 2.109 117.708 115.700 -0.169 0.000 2.624 93 S HA 0.635 13.510 4.470 14.009 0.000 0.263 93 S C -0.141 174.410 174.600 -0.082 0.000 1.287 93 S CA -0.595 57.545 58.200 -0.100 0.000 0.990 93 S CB 0.550 63.697 63.200 -0.089 0.000 0.950 93 S HN 0.396 nan 8.310 nan 0.000 0.561 94 I N 1.237 121.793 120.570 -0.023 0.000 2.563 94 I HA 0.326 12.902 4.170 14.009 0.000 0.276 94 I C -2.736 173.374 176.117 -0.012 0.000 1.074 94 I CA -2.324 58.980 61.300 0.008 0.000 1.124 94 I CB 1.492 39.532 38.000 0.067 0.000 1.225 94 I HN 0.381 nan 8.210 nan 0.000 0.482 95 P HA 0.027 nan 4.420 nan 0.000 0.263 95 P C 1.084 178.367 177.300 -0.028 0.000 1.175 95 P CA 0.995 64.070 63.100 -0.042 0.000 0.761 95 P CB 0.644 32.322 31.700 -0.036 0.000 0.794 96 G N 2.335 111.107 108.800 -0.047 0.000 2.225 96 G HA2 -0.261 12.104 3.960 14.009 0.000 0.254 96 G HA3 -0.261 12.104 3.960 14.009 0.000 0.254 96 G C 1.006 175.893 174.900 -0.022 0.000 0.988 96 G CA 0.346 45.426 45.100 -0.033 0.000 0.625 96 G HN 0.525 nan 8.290 nan 0.000 0.527 97 K N -0.749 119.643 120.400 -0.014 0.000 2.567 97 K HA 0.233 12.959 4.320 14.009 0.000 0.199 97 K C 0.643 177.256 176.600 0.023 0.000 1.412 97 K CA 0.568 56.860 56.287 0.009 0.000 1.020 97 K CB 0.941 33.456 32.500 0.025 0.000 1.487 97 K HN 0.354 nan 8.250 nan 0.000 0.531 98 K N 0.767 121.179 120.400 0.019 0.000 2.578 98 K HA 0.472 13.197 4.320 14.009 0.000 0.250 98 K C -0.001 176.599 176.600 0.001 0.000 0.955 98 K CA -0.058 56.255 56.287 0.042 0.000 0.825 98 K CB 1.848 34.393 32.500 0.074 0.000 1.151 98 K HN -0.037 nan 8.250 nan 0.000 0.432 99 A N 3.975 126.806 122.820 0.019 0.000 1.898 99 A HA 0.037 12.763 4.320 14.009 0.000 0.214 99 A C 0.630 178.189 177.584 -0.041 0.000 1.183 99 A CA 0.584 52.602 52.037 -0.033 0.000 0.622 99 A CB 0.033 19.060 19.000 0.044 0.000 0.824 99 A HN 0.436 nan 8.150 nan 0.000 0.444 100 V N 1.731 121.623 119.914 -0.037 0.000 2.686 100 V HA 0.382 12.907 4.120 14.009 0.000 0.295 100 V C -0.265 175.711 176.094 -0.196 0.000 1.055 100 V CA -0.125 62.045 62.300 -0.217 0.000 1.050 100 V CB 0.929 32.569 31.823 -0.306 0.000 0.984 100 V HN 0.698 nan 8.190 nan 0.000 0.482 101 E N 4.866 124.893 120.200 -0.287 0.000 2.367 101 E HA 0.803 13.558 4.350 14.009 0.000 0.273 101 E C -1.198 175.178 176.600 -0.374 0.000 0.903 101 E CA -0.807 55.431 56.400 -0.270 0.000 0.764 101 E CB 2.286 31.885 29.700 -0.169 0.000 1.252 101 E HN 0.730 nan 8.360 nan 0.000 0.446 102 S N 1.093 116.564 115.700 -0.382 0.000 2.625 102 S HA 0.699 13.574 4.470 14.009 0.000 0.271 102 S C -1.559 172.891 174.600 -0.250 0.000 1.161 102 S CA -0.961 57.088 58.200 -0.251 0.000 0.820 102 S CB 1.416 64.433 63.200 -0.305 0.000 1.137 102 S HN 0.575 nan 8.310 nan 0.000 0.470 103 F N 1.151 121.060 119.950 -0.068 0.000 2.539 103 F HA 0.673 13.609 4.527 14.015 0.000 0.328 103 F C -0.585 175.282 175.800 0.112 0.000 1.148 103 F CA -0.913 57.133 58.000 0.076 0.000 0.940 103 F CB 1.399 40.604 39.000 0.343 0.000 1.194 103 F HN 1.041 nan 8.300 nan 0.000 0.438 104 C N 8.015 127.033 119.300 -0.470 0.000 2.355 104 C HA 0.844 13.710 4.460 14.009 0.000 0.332 104 C C -1.135 173.546 174.990 -0.515 0.000 1.255 104 C CA -0.298 58.490 59.018 -0.384 0.000 1.792 104 C CB -0.481 27.146 27.740 -0.188 0.000 2.300 104 C HN 0.823 nan 8.230 nan 0.000 0.515 105 Y N 4.084 124.150 120.300 -0.391 0.000 2.588 105 Y HA 0.827 13.787 4.550 14.017 0.000 0.343 105 Y C -1.191 174.670 175.900 -0.064 0.000 1.065 105 Y CA -1.483 56.414 58.100 -0.338 0.000 1.038 105 Y CB 0.506 38.706 38.460 -0.434 0.000 1.297 105 Y HN 0.578 nan 8.280 nan 0.000 0.467 106 L N 1.135 122.360 121.223 0.003 0.000 2.391 106 L HA 0.433 13.179 4.340 14.009 0.000 0.266 106 L C -0.021 176.618 176.870 -0.385 0.000 1.035 106 L CA -1.607 53.210 54.840 -0.039 0.000 0.877 106 L CB 0.840 42.936 42.059 0.062 0.000 1.504 106 L HN 0.749 nan 8.230 nan 0.000 0.503 107 N N 1.520 119.826 118.700 -0.658 0.000 2.256 107 N HA -0.065 13.080 4.740 14.009 0.000 0.277 107 N C -1.961 173.115 175.510 -0.723 0.000 1.362 107 N CA -0.604 51.805 53.050 -1.067 0.000 0.861 107 N CB 0.824 38.480 38.487 -1.384 0.000 1.136 107 N HN 0.232 nan 8.380 nan 0.000 0.492 108 P HA -0.034 nan 4.420 nan 0.000 0.228 108 P C 0.497 177.828 177.300 0.053 0.000 1.151 108 P CA 0.752 63.790 63.100 -0.104 0.000 0.770 108 P CB 0.284 31.968 31.700 -0.027 0.000 0.786 109 N N -1.174 117.552 118.700 0.042 0.000 2.512 109 N HA -0.035 13.111 4.740 14.009 0.000 0.183 109 N C 0.022 175.721 175.510 0.315 0.000 1.073 109 N CA 0.537 53.690 53.050 0.173 0.000 0.911 109 N CB -0.366 38.242 38.487 0.202 0.000 0.964 109 N HN 0.113 nan 8.380 nan 0.000 0.447 110 F N 1.904 121.879 119.950 0.042 0.000 2.541 110 F HA 0.123 13.051 4.527 14.001 0.000 0.347 110 F C 1.423 177.257 175.800 0.057 0.000 1.242 110 F CA -0.821 57.152 58.000 -0.045 0.000 1.123 110 F CB -1.041 37.910 39.000 -0.082 0.000 1.354 110 F HN -0.191 nan 8.300 nan 0.000 0.621 111 T N 0.066 114.796 114.554 0.293 0.000 2.927 111 T HA 0.463 13.218 4.350 14.009 0.000 0.286 111 T C -2.019 172.776 174.700 0.158 0.000 1.040 111 T CA -2.269 59.950 62.100 0.200 0.000 1.010 111 T CB 2.224 71.195 68.868 0.171 0.000 1.177 111 T HN -0.000 nan 8.240 nan 0.000 0.546 112 P HA -0.049 nan 4.420 nan 0.000 0.218 112 P C 0.486 177.828 177.300 0.070 0.000 1.146 112 P CA 1.248 64.394 63.100 0.076 0.000 0.813 112 P CB -0.113 31.624 31.700 0.062 0.000 0.778 113 D N -3.887 116.563 120.400 0.083 0.000 2.463 113 D HA -0.036 13.009 4.640 14.009 0.000 0.224 113 D C 0.309 176.652 176.300 0.072 0.000 1.174 113 D CA -0.418 53.617 54.000 0.058 0.000 0.829 113 D CB -1.198 39.623 40.800 0.035 0.000 0.993 113 D HN 0.177 nan 8.370 nan 0.000 0.497 114 H N 1.405 120.493 119.070 0.030 0.000 2.722 114 H HA 0.135 13.097 4.556 14.010 0.000 0.328 114 H C -1.624 173.683 175.328 -0.035 0.000 1.067 114 H CA -1.410 54.658 56.048 0.033 0.000 1.447 114 H CB 1.721 31.544 29.762 0.102 0.000 1.469 114 H HN -0.173 nan 8.280 nan 0.000 0.544 115 P HA -0.149 nan 4.420 nan 0.000 0.216 115 P C 1.448 178.744 177.300 -0.007 0.000 1.150 115 P CA 1.153 64.218 63.100 -0.059 0.000 0.843 115 P CB 0.389 32.005 31.700 -0.141 0.000 0.787 116 R N -1.116 119.451 120.500 0.112 0.000 2.115 116 R HA 0.030 12.775 4.340 14.009 0.000 0.226 116 R C 2.048 178.145 176.300 -0.337 0.000 1.100 116 R CA 0.837 56.755 56.100 -0.302 0.000 0.980 116 R CB -1.160 28.653 30.300 -0.813 0.000 0.875 116 R HN 0.256 nan 8.270 nan 0.000 0.445 117 I N 1.127 121.591 120.570 -0.178 0.000 2.233 117 I HA -0.179 12.396 4.170 14.009 0.000 0.243 117 I C 2.250 178.320 176.117 -0.077 0.000 1.093 117 I CA 1.153 62.371 61.300 -0.136 0.000 1.380 117 I CB -1.006 36.960 38.000 -0.057 0.000 1.067 117 I HN 0.071 nan 8.210 nan 0.000 0.413 118 Q N 0.609 120.386 119.800 -0.038 0.000 2.170 118 Q HA -0.050 12.695 4.340 14.009 0.000 0.203 118 Q C 2.188 178.154 176.000 -0.057 0.000 0.976 118 Q CA 1.600 57.383 55.803 -0.034 0.000 0.858 118 Q CB -0.366 28.361 28.738 -0.019 0.000 0.907 118 Q HN 0.525 nan 8.270 nan 0.000 0.433 119 A N 0.645 123.412 122.820 -0.089 0.000 2.206 119 A HA -0.042 12.684 4.320 14.009 0.000 0.211 119 A C 0.410 177.925 177.584 -0.113 0.000 1.158 119 A CA 0.298 52.274 52.037 -0.101 0.000 0.761 119 A CB -0.137 18.789 19.000 -0.124 0.000 0.801 119 A HN 0.392 nan 8.150 nan 0.000 0.473 120 K N 0.257 120.585 120.400 -0.121 0.000 3.071 120 K HA -0.129 12.596 4.320 14.009 0.000 0.265 120 K C -0.615 175.902 176.600 -0.138 0.000 1.060 120 K CA 0.870 57.092 56.287 -0.108 0.000 0.767 120 K CB -2.761 29.701 32.500 -0.064 0.000 1.241 120 K HN 0.489 nan 8.250 nan 0.000 0.486 121 T N 2.372 116.782 114.554 -0.241 0.000 2.888 121 T HA 0.197 12.952 4.350 14.009 0.000 0.301 121 T C -2.068 172.550 174.700 -0.137 0.000 1.001 121 T CA -1.011 60.903 62.100 -0.311 0.000 1.147 121 T CB 0.654 69.140 68.868 -0.637 0.000 0.931 121 T HN 0.006 nan 8.240 nan 0.000 0.541 122 P HA 0.049 nan 4.420 nan 0.000 0.265 122 P C 0.974 178.346 177.300 0.120 0.000 1.187 122 P CA 0.726 63.851 63.100 0.043 0.000 0.766 122 P CB 0.214 31.976 31.700 0.103 0.000 0.820 123 T N -1.430 113.161 114.554 0.062 0.000 5.979 123 T HA -0.241 12.515 4.350 14.009 0.000 0.273 123 T C 0.003 174.614 174.700 -0.149 0.000 2.195 123 T CA 0.878 62.974 62.100 -0.007 0.000 3.693 123 T CB -2.887 66.006 68.868 0.042 0.000 0.944 123 T HN 0.598 nan 8.240 nan 0.000 1.117 124 H N 1.842 120.833 119.070 -0.131 0.000 2.459 124 H HA 0.844 13.810 4.556 14.016 0.000 0.332 124 H C 0.199 175.401 175.328 -0.209 0.000 1.094 124 H CA -0.283 55.569 56.048 -0.326 0.000 1.224 124 H CB 1.248 30.614 29.762 -0.659 0.000 1.449 124 H HN 0.603 nan 8.280 nan 0.000 0.484 125 E N 1.245 121.447 120.200 0.003 0.000 2.413 125 E HA 0.355 13.110 4.350 14.009 0.000 0.277 125 E C -1.091 175.581 176.600 0.120 0.000 0.958 125 E CA -1.031 55.394 56.400 0.041 0.000 0.779 125 E CB 2.812 32.539 29.700 0.044 0.000 1.278 125 E HN 0.181 nan 8.360 nan 0.000 0.456 126 V N 2.791 122.756 119.914 0.084 0.000 2.406 126 V HA 0.121 12.647 4.120 14.009 0.000 0.272 126 V C 0.051 176.188 176.094 0.070 0.000 1.043 126 V CA -0.822 61.550 62.300 0.120 0.000 0.915 126 V CB 0.601 32.483 31.823 0.099 0.000 0.988 126 V HN 0.559 nan 8.190 nan 0.000 0.466 127 N N 3.069 121.810 118.700 0.069 0.000 2.353 127 N HA 0.085 13.230 4.740 14.009 0.000 0.248 127 N C -0.181 175.200 175.510 -0.215 0.000 1.240 127 N CA 0.113 53.083 53.050 -0.133 0.000 0.862 127 N CB 1.070 39.452 38.487 -0.175 0.000 1.086 127 N HN 0.639 nan 8.380 nan 0.000 0.453 128 V N -0.715 118.993 119.914 -0.343 0.000 2.630 128 V HA 0.778 13.303 4.120 14.009 0.000 0.305 128 V C -0.709 175.165 176.094 -0.367 0.000 1.046 128 V CA -0.904 61.282 62.300 -0.191 0.000 0.934 128 V CB 1.091 32.896 31.823 -0.030 0.000 1.003 128 V HN 0.576 nan 8.190 nan 0.000 0.451 129 W N 2.119 123.555 121.300 0.226 0.000 3.033 129 W HA 0.728 13.794 4.660 14.010 0.000 0.336 129 W C -2.305 174.281 176.519 0.111 0.000 1.173 129 W CA -1.605 55.860 57.345 0.199 0.000 1.185 129 W CB 1.547 31.093 29.460 0.144 0.000 1.425 129 W HN 0.517 nan 8.180 nan 0.000 0.536 130 P HA 0.031 nan 4.420 nan 0.000 0.274 130 P C -0.518 176.913 177.300 0.218 0.000 1.246 130 P CA -0.171 63.011 63.100 0.137 0.000 0.795 130 P CB 0.774 32.383 31.700 -0.152 0.000 1.006 131 D N 0.193 120.712 120.400 0.199 0.000 2.520 131 D HA -0.090 12.955 4.640 14.009 0.000 0.243 131 D C 1.273 177.692 176.300 0.198 0.000 1.160 131 D CA 0.325 54.433 54.000 0.179 0.000 0.877 131 D CB 0.380 41.266 40.800 0.143 0.000 1.150 131 D HN 0.297 nan 8.370 nan 0.000 0.494 132 E N 2.041 122.330 120.200 0.149 0.000 2.273 132 E HA -0.215 12.541 4.350 14.009 0.000 0.198 132 E C 1.609 178.263 176.600 0.091 0.000 1.002 132 E CA 2.023 58.496 56.400 0.121 0.000 0.828 132 E CB -0.046 29.697 29.700 0.072 0.000 0.747 132 E HN 0.644 nan 8.360 nan 0.000 0.491 133 T N -2.665 111.930 114.554 0.068 0.000 3.009 133 T HA 0.060 12.816 4.350 14.009 0.000 0.258 133 T C 1.646 176.339 174.700 -0.012 0.000 1.063 133 T CA 0.544 62.661 62.100 0.027 0.000 1.139 133 T CB -0.091 68.789 68.868 0.020 0.000 0.890 133 T HN 0.066 nan 8.240 nan 0.000 0.471 134 K N 0.452 120.841 120.400 -0.019 0.000 2.366 134 K HA 0.038 12.764 4.320 14.009 0.000 0.198 134 K C 0.328 176.639 176.600 -0.481 0.000 1.044 134 K CA 0.664 56.836 56.287 -0.192 0.000 0.973 134 K CB 0.090 32.505 32.500 -0.142 0.000 0.767 134 K HN 0.549 nan 8.250 nan 0.000 0.475 135 H N 0.290 119.376 119.070 0.026 0.000 2.597 135 H HA 0.172 13.134 4.556 14.010 0.000 0.225 135 H C -2.676 172.715 175.328 0.105 0.000 1.422 135 H CA -1.914 54.166 56.048 0.053 0.000 1.335 135 H CB 0.712 30.492 29.762 0.030 0.000 1.783 135 H HN 0.032 nan 8.280 nan 0.000 0.513 136 P HA 0.040 nan 4.420 nan 0.000 0.267 136 P C 1.261 178.630 177.300 0.115 0.000 1.205 136 P CA 1.107 64.263 63.100 0.094 0.000 0.765 136 P CB 1.008 32.732 31.700 0.040 0.000 0.828 137 G N 3.033 111.890 108.800 0.094 0.000 2.245 137 G HA2 -0.405 11.961 3.960 14.009 0.000 0.264 137 G HA3 -0.405 11.961 3.960 14.009 0.000 0.264 137 G C 0.706 175.680 174.900 0.123 0.000 0.985 137 G CA 0.353 45.500 45.100 0.077 0.000 0.625 137 G HN 0.475 nan 8.290 nan 0.000 0.536 138 F N 1.348 121.329 119.950 0.051 0.000 2.043 138 F HA -0.136 12.796 4.527 14.008 0.000 0.297 138 F C 2.756 178.551 175.800 -0.009 0.000 1.121 138 F CA 2.969 61.018 58.000 0.082 0.000 1.199 138 F CB -0.390 38.642 39.000 0.052 0.000 0.968 138 F HN 0.382 nan 8.300 nan 0.000 0.478 139 Q N -0.130 119.542 119.800 -0.214 0.000 2.124 139 Q HA -0.226 12.519 4.340 14.009 0.000 0.202 139 Q C 1.822 177.427 176.000 -0.659 0.000 0.977 139 Q CA 2.004 57.347 55.803 -0.767 0.000 0.850 139 Q CB -0.291 27.912 28.738 -0.891 0.000 0.901 139 Q HN 0.398 nan 8.270 nan 0.000 0.429 140 D N -0.080 120.124 120.400 -0.327 0.000 2.117 140 D HA -0.152 12.894 4.640 14.009 0.000 0.197 140 D C 1.564 177.770 176.300 -0.157 0.000 0.987 140 D CA 1.016 54.894 54.000 -0.204 0.000 0.829 140 D CB -0.392 40.357 40.800 -0.085 0.000 0.961 140 D HN 0.340 nan 8.370 nan 0.000 0.460 141 F N 1.774 121.574 119.950 -0.251 0.000 2.075 141 F HA -0.150 12.784 4.527 14.011 0.000 0.297 141 F C 2.132 177.808 175.800 -0.205 0.000 1.113 141 F CA 1.864 59.746 58.000 -0.197 0.000 1.218 141 F CB -0.567 38.309 39.000 -0.208 0.000 0.984 141 F HN -0.059 nan 8.300 nan 0.000 0.472 142 A N 0.240 122.443 122.820 -1.028 0.000 1.902 142 A HA -0.173 12.552 4.320 14.009 0.000 0.217 142 A C 2.164 179.483 177.584 -0.441 0.000 1.181 142 A CA 1.809 53.248 52.037 -0.996 0.000 0.623 142 A CB -0.966 17.416 19.000 -1.031 0.000 0.818 142 A HN 0.617 nan 8.150 nan 0.000 0.443 143 E N -1.093 118.852 120.200 -0.426 0.000 2.051 143 E HA -0.245 12.510 4.350 14.009 0.000 0.192 143 E C 2.287 178.821 176.600 -0.109 0.000 0.991 143 E CA 1.347 57.616 56.400 -0.219 0.000 0.799 143 E CB -0.144 29.425 29.700 -0.218 0.000 0.748 143 E HN 0.611 nan 8.360 nan 0.000 0.449 144 Q N 0.323 120.080 119.800 -0.072 0.000 2.084 144 Q HA -0.212 12.533 4.340 14.009 0.000 0.202 144 Q C 1.829 177.832 176.000 0.005 0.000 0.978 144 Q CA 1.472 57.304 55.803 0.048 0.000 0.844 144 Q CB -0.551 28.217 28.738 0.050 0.000 0.898 144 Q HN 0.389 nan 8.270 nan 0.000 0.426 145 Y N -0.335 119.823 120.300 -0.237 0.000 2.165 145 Y HA -0.306 12.649 4.550 14.008 0.000 0.286 145 Y C 2.009 177.794 175.900 -0.192 0.000 1.155 145 Y CA 2.028 59.992 58.100 -0.226 0.000 1.164 145 Y CB -0.767 37.448 38.460 -0.407 0.000 0.978 145 Y HN 0.309 nan 8.280 nan 0.000 0.513 146 Y N -0.827 119.212 120.300 -0.435 0.000 2.114 146 Y HA -0.330 12.624 4.550 14.008 0.000 0.282 146 Y C 1.840 177.313 175.900 -0.711 0.000 1.165 146 Y CA 2.256 59.957 58.100 -0.664 0.000 1.148 146 Y CB -0.854 37.227 38.460 -0.632 0.000 0.972 146 Y HN 0.225 nan 8.280 nan 0.000 0.504 147 W N 0.182 121.491 121.300 0.014 0.000 2.467 147 W HA -0.106 12.960 4.660 14.010 0.000 0.275 147 W C 2.085 178.557 176.519 -0.077 0.000 1.239 147 W CA 0.493 57.822 57.345 -0.025 0.000 1.266 147 W CB -0.226 29.207 29.460 -0.046 0.000 1.112 147 W HN 0.013 nan 8.180 nan 0.000 0.576 148 D N 0.139 120.530 120.400 -0.015 0.000 2.097 148 D HA -0.179 12.867 4.640 14.009 0.000 0.195 148 D C 2.280 178.435 176.300 -0.242 0.000 0.989 148 D CA 1.378 55.332 54.000 -0.077 0.000 0.827 148 D CB -0.873 39.881 40.800 -0.076 0.000 0.966 148 D HN 0.019 nan 8.370 nan 0.000 0.456 149 V N 0.397 119.921 119.914 -0.650 0.000 2.548 149 V HA -0.184 12.342 4.120 14.009 0.000 0.249 149 V C 2.043 177.731 176.094 -0.677 0.000 1.055 149 V CA 1.067 62.844 62.300 -0.871 0.000 1.065 149 V CB -0.437 30.523 31.823 -1.439 0.000 0.681 149 V HN 0.049 nan 8.190 nan 0.000 0.462 150 F N 1.724 121.277 119.950 -0.662 0.000 2.069 150 F HA -0.057 12.876 4.527 14.010 0.000 0.298 150 F C 2.171 178.046 175.800 0.124 0.000 1.113 150 F CA 2.131 60.060 58.000 -0.117 0.000 1.214 150 F CB -1.009 37.998 39.000 0.013 0.000 0.978 150 F HN 0.204 nan 8.300 nan 0.000 0.474 151 G N 0.654 109.654 108.800 0.334 0.000 2.491 151 G HA2 -0.333 12.033 3.960 14.009 0.000 0.218 151 G HA3 -0.333 12.033 3.960 14.009 0.000 0.218 151 G C 1.596 176.641 174.900 0.241 0.000 1.180 151 G CA 1.112 46.400 45.100 0.312 0.000 0.774 151 G HN 0.458 nan 8.290 nan 0.000 0.562 152 L N 1.186 122.503 121.223 0.157 0.000 2.042 152 L HA -0.035 12.710 4.340 14.009 0.000 0.210 152 L C 2.883 179.750 176.870 -0.005 0.000 1.076 152 L CA 2.613 57.547 54.840 0.157 0.000 0.749 152 L CB -0.726 41.300 42.059 -0.055 0.000 0.893 152 L HN 0.189 nan 8.230 nan 0.000 0.432 153 S N -0.792 114.874 115.700 -0.057 0.000 2.368 153 S HA -0.151 12.724 4.470 14.009 0.000 0.224 153 S C 1.963 176.504 174.600 -0.098 0.000 1.029 153 S CA 1.310 59.458 58.200 -0.086 0.000 0.988 153 S CB -0.413 62.754 63.200 -0.055 0.000 0.838 153 S HN 0.577 nan 8.310 nan 0.000 0.462 154 S N 2.040 117.734 115.700 -0.010 0.000 2.365 154 S HA -0.149 12.727 4.470 14.009 0.000 0.225 154 S C 2.321 176.902 174.600 -0.032 0.000 1.039 154 S CA 1.135 59.357 58.200 0.037 0.000 1.033 154 S CB -0.681 62.569 63.200 0.084 0.000 0.887 154 S HN 0.630 nan 8.310 nan 0.000 0.447 155 A N 1.581 124.309 122.820 -0.153 0.000 1.892 155 A HA -0.097 12.628 4.320 14.009 0.000 0.218 155 A C 2.163 179.654 177.584 -0.154 0.000 1.188 155 A CA 1.476 53.302 52.037 -0.352 0.000 0.631 155 A CB -0.904 17.455 19.000 -1.069 0.000 0.822 155 A HN 0.460 nan 8.150 nan 0.000 0.447 156 L N -0.641 120.544 121.223 -0.065 0.000 2.042 156 L HA -0.205 12.540 4.340 14.009 0.000 0.210 156 L C 2.575 179.569 176.870 0.207 0.000 1.076 156 L CA 1.143 56.036 54.840 0.088 0.000 0.749 156 L CB -0.593 41.553 42.059 0.145 0.000 0.893 156 L HN 0.395 nan 8.230 nan 0.000 0.432 157 L N -0.357 120.943 121.223 0.130 0.000 2.079 157 L HA -0.239 12.506 4.340 14.009 0.000 0.210 157 L C 2.610 179.669 176.870 0.315 0.000 1.081 157 L CA 1.394 56.358 54.840 0.207 0.000 0.752 157 L CB -0.521 41.593 42.059 0.092 0.000 0.896 157 L HN 0.263 nan 8.230 nan 0.000 0.433 158 K N 0.025 120.531 120.400 0.177 0.000 2.097 158 K HA -0.115 12.610 4.320 14.009 0.000 0.206 158 K C 2.177 178.869 176.600 0.152 0.000 1.049 158 K CA 1.245 57.623 56.287 0.152 0.000 0.933 158 K CB -0.467 32.066 32.500 0.055 0.000 0.717 158 K HN 0.396 nan 8.250 nan 0.000 0.442 159 G N 0.484 109.347 108.800 0.106 0.000 2.421 159 G HA2 -0.260 12.105 3.960 14.009 0.000 0.216 159 G HA3 -0.260 12.105 3.960 14.009 0.000 0.216 159 G C 1.215 176.178 174.900 0.104 0.000 1.171 159 G CA 0.830 45.957 45.100 0.045 0.000 0.775 159 G HN 0.221 nan 8.290 nan 0.000 0.543 160 Y N 1.381 121.789 120.300 0.181 0.000 2.181 160 Y HA -0.013 12.956 4.550 14.032 0.000 0.288 160 Y C 3.186 179.379 175.900 0.489 0.000 1.146 160 Y CA 0.999 59.281 58.100 0.303 0.000 1.164 160 Y CB -0.382 38.187 38.460 0.182 0.000 0.982 160 Y HN 0.274 nan 8.280 nan 0.000 0.515 161 A N 0.211 123.441 122.820 0.683 0.000 1.865 161 A HA -0.208 12.517 4.320 14.009 0.000 0.217 161 A C 2.219 179.911 177.584 0.180 0.000 1.191 161 A CA 2.002 54.285 52.037 0.410 0.000 0.623 161 A CB -1.187 17.993 19.000 0.299 0.000 0.826 161 A HN 0.474 nan 8.150 nan 0.000 0.444 162 L N -0.836 120.476 121.223 0.148 0.000 2.141 162 L HA -0.146 12.599 4.340 14.009 0.000 0.209 162 L C 3.027 179.943 176.870 0.077 0.000 1.094 162 L CA 0.861 55.740 54.840 0.065 0.000 0.763 162 L CB -0.534 41.550 42.059 0.042 0.000 0.908 162 L HN 0.436 nan 8.230 nan 0.000 0.437 163 A N 0.048 122.951 122.820 0.139 0.000 1.978 163 A HA -0.133 12.592 4.320 14.009 0.000 0.220 163 A C 2.035 179.748 177.584 0.215 0.000 1.170 163 A CA 1.412 53.556 52.037 0.179 0.000 0.636 163 A CB -0.565 18.575 19.000 0.234 0.000 0.810 163 A HN 0.421 nan 8.150 nan 0.000 0.448 164 L N -1.076 120.264 121.223 0.195 0.000 2.629 164 L HA 0.274 13.020 4.340 14.009 0.000 0.230 164 L C 1.476 178.323 176.870 -0.038 0.000 1.151 164 L CA 0.444 55.345 54.840 0.102 0.000 0.924 164 L CB -0.023 42.161 42.059 0.208 0.000 1.137 164 L HN 0.534 nan 8.230 nan 0.000 0.457 165 G N -0.276 108.494 108.800 -0.050 0.000 2.153 165 G HA2 -0.239 12.126 3.960 14.009 0.000 0.252 165 G HA3 -0.239 12.126 3.960 14.009 0.000 0.252 165 G C 0.366 175.138 174.900 -0.214 0.000 0.994 165 G CA 0.099 45.130 45.100 -0.115 0.000 0.698 165 G HN 0.210 nan 8.290 nan 0.000 0.521 166 K N 0.397 120.639 120.400 -0.264 0.000 2.210 166 K HA 0.527 13.253 4.320 14.009 0.000 0.236 166 K C 0.715 177.222 176.600 -0.156 0.000 1.016 166 K CA -0.448 55.621 56.287 -0.363 0.000 0.913 166 K CB 0.970 33.014 32.500 -0.761 0.000 1.141 166 K HN 0.533 nan 8.250 nan 0.000 0.462 167 E N -0.144 119.993 120.200 -0.105 0.000 2.390 167 E HA -0.014 12.742 4.350 14.009 0.000 0.261 167 E C 0.635 177.254 176.600 0.032 0.000 1.076 167 E CA 0.056 56.444 56.400 -0.020 0.000 0.905 167 E CB 0.420 30.118 29.700 -0.003 0.000 0.984 167 E HN 0.577 nan 8.360 nan 0.000 0.427 168 E N 1.934 122.162 120.200 0.046 0.000 2.338 168 E HA -0.189 12.567 4.350 14.009 0.000 0.197 168 E C 0.389 177.060 176.600 0.119 0.000 1.007 168 E CA 0.756 57.205 56.400 0.082 0.000 0.849 168 E CB -0.209 29.527 29.700 0.060 0.000 0.774 168 E HN 0.447 nan 8.360 nan 0.000 0.506 169 N N 0.020 118.779 118.700 0.099 0.000 2.314 169 N HA 0.021 13.166 4.740 14.009 0.000 0.200 169 N C 0.495 176.063 175.510 0.097 0.000 1.135 169 N CA -0.027 53.082 53.050 0.098 0.000 0.835 169 N CB -0.024 38.495 38.487 0.053 0.000 0.989 169 N HN 0.216 nan 8.380 nan 0.000 0.478 170 F N 0.477 120.380 119.950 -0.078 0.000 2.171 170 F HA -0.113 12.816 4.527 14.005 0.000 0.300 170 F C 1.258 176.959 175.800 -0.164 0.000 1.090 170 F CA 1.491 59.364 58.000 -0.211 0.000 1.293 170 F CB 0.052 38.794 39.000 -0.429 0.000 1.013 170 F HN -0.116 nan 8.300 nan 0.000 0.486 171 F N -0.321 119.774 119.950 0.242 0.000 2.343 171 F HA 0.269 13.205 4.527 14.016 0.000 0.286 171 F C 2.495 178.392 175.800 0.162 0.000 1.057 171 F CA 0.788 58.898 58.000 0.182 0.000 1.365 171 F CB -1.481 37.625 39.000 0.177 0.000 1.114 171 F HN -0.067 nan 8.300 nan 0.000 0.545 172 A N 1.241 124.256 122.820 0.324 0.000 1.972 172 A HA -0.201 12.525 4.320 14.009 0.000 0.219 172 A C 2.292 179.997 177.584 0.202 0.000 1.169 172 A CA 1.700 53.895 52.037 0.262 0.000 0.635 172 A CB -0.920 18.205 19.000 0.209 0.000 0.810 172 A HN 0.460 nan 8.150 nan 0.000 0.446 173 R N -1.148 119.393 120.500 0.069 0.000 2.193 173 R HA -0.148 12.598 4.340 14.009 0.000 0.229 173 R C 1.042 177.256 176.300 -0.143 0.000 1.110 173 R CA 1.700 57.752 56.100 -0.080 0.000 0.988 173 R CB -0.697 29.474 30.300 -0.214 0.000 0.871 173 R HN 0.654 nan 8.270 nan 0.000 0.458 174 H N -0.928 118.215 119.070 0.122 0.000 2.551 174 H HA 0.089 13.057 4.556 14.020 0.000 0.271 174 H C -0.522 174.938 175.328 0.221 0.000 0.984 174 H CA -0.020 56.105 56.048 0.129 0.000 1.164 174 H CB 0.240 30.049 29.762 0.078 0.000 1.437 174 H HN 0.079 nan 8.280 nan 0.000 0.550 175 F N 2.924 122.968 119.950 0.157 0.000 2.293 175 F HA 0.334 13.271 4.527 14.016 0.000 0.370 175 F C -0.454 175.540 175.800 0.323 0.000 1.090 175 F CA -0.996 57.093 58.000 0.149 0.000 1.133 175 F CB 0.220 39.222 39.000 0.003 0.000 1.360 175 F HN -0.276 nan 8.300 nan 0.000 0.489 176 K N 6.941 127.460 120.400 0.199 0.000 2.422 176 K HA 0.356 13.082 4.320 14.009 0.000 0.251 176 K C -2.231 174.429 176.600 0.100 0.000 0.933 176 K CA -1.879 54.520 56.287 0.187 0.000 0.798 176 K CB 2.207 34.795 32.500 0.146 0.000 1.238 176 K HN 0.101 nan 8.250 nan 0.000 0.428 177 P HA -0.229 nan 4.420 nan 0.000 0.219 177 P C 0.453 177.764 177.300 0.019 0.000 1.146 177 P CA 1.368 64.328 63.100 -0.234 0.000 0.808 177 P CB 0.151 31.509 31.700 -0.571 0.000 0.779 178 D N -0.759 119.677 120.400 0.060 0.000 2.289 178 D HA -0.111 12.934 4.640 14.009 0.000 0.207 178 D C 0.739 177.260 176.300 0.369 0.000 0.966 178 D CA 1.025 55.126 54.000 0.169 0.000 0.868 178 D CB -0.295 40.569 40.800 0.106 0.000 0.943 178 D HN 0.255 nan 8.370 nan 0.000 0.514 179 D N -0.185 120.411 120.400 0.328 0.000 2.516 179 D HA -0.028 13.017 4.640 14.009 0.000 0.241 179 D C 0.338 176.887 176.300 0.415 0.000 1.246 179 D CA -0.280 54.002 54.000 0.469 0.000 0.808 179 D CB -0.541 40.500 40.800 0.401 0.000 1.147 179 D HN -0.071 nan 8.370 nan 0.000 0.527 180 T N 0.935 115.653 114.554 0.273 0.000 2.902 180 T HA 0.128 12.884 4.350 14.009 0.000 0.301 180 T C 1.193 176.036 174.700 0.238 0.000 1.012 180 T CA -0.125 62.132 62.100 0.262 0.000 1.151 180 T CB 0.293 69.340 68.868 0.298 0.000 0.946 180 T HN 0.133 nan 8.240 nan 0.000 0.542 181 L N 4.111 125.460 121.223 0.210 0.000 2.627 181 L HA 0.295 13.040 4.340 14.009 0.000 0.233 181 L C 1.699 178.635 176.870 0.110 0.000 1.144 181 L CA -0.400 54.544 54.840 0.174 0.000 0.892 181 L CB -0.785 41.358 42.059 0.139 0.000 1.039 181 L HN 0.729 nan 8.230 nan 0.000 0.442 182 A N 0.394 123.277 122.820 0.104 0.000 2.520 182 A HA 0.318 13.043 4.320 14.009 0.000 0.235 182 A C 0.584 178.169 177.584 0.002 0.000 1.065 182 A CA 0.337 52.328 52.037 -0.075 0.000 0.764 182 A CB 0.116 18.980 19.000 -0.226 0.000 1.002 182 A HN 0.358 nan 8.150 nan 0.000 0.502 183 S N 0.292 115.916 115.700 -0.127 0.000 2.542 183 S HA 0.689 13.565 4.470 14.009 0.000 0.293 183 S C -0.794 173.770 174.600 -0.060 0.000 1.089 183 S CA -0.739 57.459 58.200 -0.003 0.000 0.961 183 S CB 1.539 64.769 63.200 0.051 0.000 1.062 183 S HN 0.845 nan 8.310 nan 0.000 0.483 184 V N 2.070 121.890 119.914 -0.157 0.000 2.483 184 V HA 0.593 13.118 4.120 14.009 0.000 0.295 184 V C -0.609 175.377 176.094 -0.180 0.000 1.035 184 V CA -0.629 61.563 62.300 -0.180 0.000 0.896 184 V CB 1.587 33.138 31.823 -0.453 0.000 0.986 184 V HN 0.843 nan 8.190 nan 0.000 0.447 185 V N 6.100 125.999 119.914 -0.025 0.000 2.444 185 V HA 0.462 12.987 4.120 14.009 0.000 0.294 185 V C -0.347 175.818 176.094 0.118 0.000 1.022 185 V CA -0.531 61.776 62.300 0.011 0.000 0.850 185 V CB 1.618 33.445 31.823 0.007 0.000 0.992 185 V HN 0.648 nan 8.190 nan 0.000 0.426 186 L N 6.420 127.788 121.223 0.242 0.000 2.264 186 L HA 0.578 13.324 4.340 14.009 0.000 0.287 186 L C -0.545 176.584 176.870 0.431 0.000 1.039 186 L CA -0.079 54.987 54.840 0.378 0.000 0.829 186 L CB 0.654 43.013 42.059 0.499 0.000 1.211 186 L HN 0.494 nan 8.230 nan 0.000 0.427 187 I N 3.534 124.250 120.570 0.243 0.000 2.354 187 I HA 0.415 12.991 4.170 14.009 0.000 0.292 187 I C 0.126 176.205 176.117 -0.063 0.000 0.989 187 I CA -0.499 60.795 61.300 -0.009 0.000 1.188 187 I CB 1.669 39.614 38.000 -0.091 0.000 1.342 187 I HN 0.584 nan 8.210 nan 0.000 0.457 188 R N 5.806 126.065 120.500 -0.403 0.000 2.294 188 R HA 0.402 13.147 4.340 14.009 0.000 0.319 188 R C -1.748 174.375 176.300 -0.296 0.000 0.984 188 R CA -0.432 55.482 56.100 -0.311 0.000 0.861 188 R CB 0.824 30.800 30.300 -0.540 0.000 1.104 188 R HN 0.457 nan 8.270 nan 0.000 0.451 189 Y N 6.283 126.576 120.300 -0.010 0.000 2.369 189 Y HA 0.344 13.298 4.550 14.006 0.000 0.337 189 Y C -1.858 174.086 175.900 0.074 0.000 0.961 189 Y CA -2.196 55.933 58.100 0.048 0.000 1.186 189 Y CB 1.557 40.061 38.460 0.073 0.000 1.139 189 Y HN 0.539 nan 8.280 nan 0.000 0.494 190 P HA 0.063 nan 4.420 nan 0.000 0.279 190 P C -1.219 176.230 177.300 0.248 0.000 1.252 190 P CA -0.463 62.732 63.100 0.157 0.000 0.811 190 P CB 1.371 33.097 31.700 0.044 0.000 1.035 191 Y N 2.182 122.552 120.300 0.116 0.000 2.335 191 Y HA 0.478 13.433 4.550 14.009 0.000 0.331 191 Y C -0.826 175.135 175.900 0.101 0.000 1.094 191 Y CA 0.155 58.337 58.100 0.137 0.000 1.253 191 Y CB 0.340 38.851 38.460 0.084 0.000 1.203 191 Y HN 0.176 nan 8.280 nan 0.000 0.508 192 L N 5.696 126.596 121.223 -0.538 0.000 2.422 192 L HA 0.417 13.163 4.340 14.009 0.000 0.264 192 L C -1.635 174.950 176.870 -0.475 0.000 0.984 192 L CA -0.919 53.666 54.840 -0.424 0.000 0.819 192 L CB 2.348 44.138 42.059 -0.450 0.000 1.330 192 L HN 0.602 nan 8.230 nan 0.000 0.410 193 D N 2.738 122.986 120.400 -0.254 0.000 2.616 193 D HA 0.438 13.483 4.640 14.009 0.000 0.238 193 D C -2.274 174.014 176.300 -0.019 0.000 1.354 193 D CA -0.699 53.240 54.000 -0.101 0.000 0.970 193 D CB 1.700 42.486 40.800 -0.023 0.000 1.369 193 D HN 0.274 nan 8.370 nan 0.000 0.585 194 P HA 0.187 nan 4.420 nan 0.000 0.274 194 P C -1.060 176.256 177.300 0.026 0.000 1.231 194 P CA -0.342 62.773 63.100 0.026 0.000 0.790 194 P CB 0.496 32.212 31.700 0.027 0.000 0.951 195 Y N 3.375 123.663 120.300 -0.020 0.000 2.336 195 Y HA 0.227 13.181 4.550 14.008 0.000 0.335 195 Y C -1.674 174.205 175.900 -0.034 0.000 1.046 195 Y CA -2.125 55.979 58.100 0.006 0.000 1.198 195 Y CB 0.516 39.064 38.460 0.146 0.000 1.182 195 Y HN 0.300 nan 8.280 nan 0.000 0.502 196 P HA -0.005 nan 4.420 nan 0.000 0.266 196 P C 0.047 177.388 177.300 0.069 0.000 1.215 196 P CA 0.108 63.222 63.100 0.022 0.000 0.763 196 P CB 1.198 32.863 31.700 -0.058 0.000 0.806 197 E N 2.961 123.160 120.200 -0.002 0.000 2.118 197 E HA -0.160 12.595 4.350 14.009 0.000 0.195 197 E C 1.917 178.487 176.600 -0.050 0.000 0.992 197 E CA 1.605 57.969 56.400 -0.059 0.000 0.804 197 E CB -0.548 29.117 29.700 -0.059 0.000 0.741 197 E HN 0.615 nan 8.360 nan 0.000 0.458 198 A N 0.869 123.679 122.820 -0.016 0.000 2.067 198 A HA 0.015 12.740 4.320 14.009 0.000 0.219 198 A C 2.182 179.776 177.584 0.016 0.000 1.158 198 A CA 1.470 53.503 52.037 -0.006 0.000 0.661 198 A CB -0.190 18.812 19.000 0.003 0.000 0.801 198 A HN 0.207 nan 8.150 nan 0.000 0.452 199 A N -0.889 121.961 122.820 0.049 0.000 2.251 199 A HA 0.466 13.191 4.320 14.009 0.000 0.209 199 A C 0.603 178.251 177.584 0.106 0.000 1.187 199 A CA 0.028 52.139 52.037 0.124 0.000 0.823 199 A CB -0.227 18.896 19.000 0.205 0.000 0.846 199 A HN 0.410 nan 8.150 nan 0.000 0.486 200 I N 0.818 121.358 120.570 -0.050 0.000 2.378 200 I HA 0.276 12.851 4.170 14.009 0.000 0.291 200 I C -0.497 175.544 176.117 -0.127 0.000 0.992 200 I CA -0.591 60.590 61.300 -0.198 0.000 1.154 200 I CB 1.886 39.557 38.000 -0.549 0.000 1.315 200 I HN 0.030 nan 8.210 nan 0.000 0.448 201 K N 4.273 124.627 120.400 -0.077 0.000 2.156 201 K HA 0.572 13.298 4.320 14.009 0.000 0.254 201 K C -0.762 175.805 176.600 -0.055 0.000 0.950 201 K CA -0.768 55.486 56.287 -0.056 0.000 0.849 201 K CB 2.134 34.612 32.500 -0.037 0.000 1.100 201 K HN 0.444 nan 8.250 nan 0.000 0.434 202 T N 1.368 115.894 114.554 -0.047 0.000 2.749 202 T HA 0.352 13.107 4.350 14.009 0.000 0.287 202 T C 0.036 174.728 174.700 -0.013 0.000 0.970 202 T CA -0.626 61.453 62.100 -0.035 0.000 0.980 202 T CB 1.310 70.154 68.868 -0.039 0.000 0.924 202 T HN 0.657 nan 8.240 nan 0.000 0.456 203 A N 2.528 125.342 122.820 -0.010 0.000 2.366 203 A HA 0.673 13.398 4.320 14.009 0.000 0.249 203 A C 1.818 179.410 177.584 0.014 0.000 1.084 203 A CA -0.059 51.981 52.037 0.005 0.000 0.794 203 A CB -0.266 18.715 19.000 -0.032 0.000 1.034 203 A HN 1.035 nan 8.150 nan 0.000 0.491 204 A N 0.980 123.819 122.820 0.033 0.000 1.954 204 A HA -0.263 12.463 4.320 14.009 0.000 0.222 204 A C 1.447 179.044 177.584 0.021 0.000 1.199 204 A CA 2.513 54.567 52.037 0.028 0.000 0.657 204 A CB -0.806 18.215 19.000 0.034 0.000 0.823 204 A HN 0.985 nan 8.150 nan 0.000 0.463 205 D N -2.408 118.007 120.400 0.025 0.000 2.336 205 D HA 0.303 13.349 4.640 14.009 0.000 0.229 205 D C 1.158 177.466 176.300 0.013 0.000 1.061 205 D CA 1.080 55.095 54.000 0.026 0.000 0.875 205 D CB -0.569 40.261 40.800 0.049 0.000 0.904 205 D HN 0.964 nan 8.370 nan 0.000 0.525 206 G N -0.361 108.442 108.800 0.005 0.000 2.217 206 G HA2 -0.280 12.085 3.960 14.009 0.000 0.246 206 G HA3 -0.280 12.085 3.960 14.009 0.000 0.246 206 G C 0.488 175.387 174.900 -0.001 0.000 0.990 206 G CA 0.301 45.401 45.100 0.001 0.000 0.627 206 G HN 0.481 nan 8.290 nan 0.000 0.522 207 T N 2.333 116.883 114.554 -0.007 0.000 2.902 207 T HA 0.393 13.148 4.350 14.009 0.000 0.301 207 T C 0.505 175.206 174.700 0.002 0.000 1.012 207 T CA 0.313 62.410 62.100 -0.005 0.000 1.151 207 T CB 1.143 69.986 68.868 -0.041 0.000 0.946 207 T HN 0.363 nan 8.240 nan 0.000 0.542 208 K N 3.251 123.675 120.400 0.039 0.000 2.349 208 K HA 0.380 13.106 4.320 14.009 0.000 0.288 208 K C -0.379 176.287 176.600 0.110 0.000 1.058 208 K CA -0.210 56.103 56.287 0.043 0.000 0.953 208 K CB 0.453 32.992 32.500 0.065 0.000 0.997 208 K HN 0.464 nan 8.250 nan 0.000 0.477 209 L N 1.283 122.547 121.223 0.069 0.000 2.333 209 L HA 0.279 13.025 4.340 14.009 0.000 0.269 209 L C 0.960 177.928 176.870 0.163 0.000 1.010 209 L CA -0.554 54.353 54.840 0.111 0.000 0.818 209 L CB 2.035 44.127 42.059 0.055 0.000 1.306 209 L HN 0.584 nan 8.230 nan 0.000 0.430 210 S N 0.831 116.673 115.700 0.236 0.000 2.439 210 S HA 0.194 13.070 4.470 14.009 0.000 0.224 210 S C -0.280 174.539 174.600 0.366 0.000 1.029 210 S CA 0.606 59.000 58.200 0.323 0.000 0.946 210 S CB 0.201 63.619 63.200 0.364 0.000 0.797 210 S HN 0.423 nan 8.310 nan 0.000 0.504 211 F N 1.714 121.745 119.950 0.135 0.000 2.574 211 F HA 0.395 13.322 4.527 14.001 0.000 0.313 211 F C -0.355 175.501 175.800 0.092 0.000 1.130 211 F CA -0.923 57.142 58.000 0.109 0.000 0.936 211 F CB 1.196 40.281 39.000 0.142 0.000 1.219 211 F HN -0.194 nan 8.300 nan 0.000 0.445 212 E N 4.136 124.082 120.200 -0.423 0.000 2.391 212 E HA 0.004 12.760 4.350 14.009 0.000 0.255 212 E C -0.432 176.163 176.600 -0.008 0.000 1.187 212 E CA -0.251 56.026 56.400 -0.205 0.000 0.941 212 E CB 0.531 30.026 29.700 -0.340 0.000 1.010 212 E HN 0.670 nan 8.360 nan 0.000 0.458 213 W N 3.091 124.420 121.300 0.050 0.000 2.209 213 W HA 0.091 13.154 4.660 14.005 0.000 0.344 213 W C -0.149 176.464 176.519 0.157 0.000 1.285 213 W CA 0.056 57.469 57.345 0.113 0.000 1.267 213 W CB -0.248 29.304 29.460 0.153 0.000 1.167 213 W HN 0.496 nan 8.180 nan 0.000 0.574 214 H N -0.620 118.522 119.070 0.119 0.000 2.987 214 H HA 0.387 13.341 4.556 13.996 0.000 0.316 214 H C -1.672 173.697 175.328 0.069 0.000 1.380 214 H CA -0.926 55.083 56.048 -0.065 0.000 1.160 214 H CB 0.749 30.445 29.762 -0.109 0.000 1.865 214 H HN 0.553 nan 8.280 nan 0.000 0.521 215 E N 0.745 121.035 120.200 0.150 0.000 2.242 215 E HA 0.200 12.956 4.350 14.009 0.000 0.275 215 E C -0.840 175.929 176.600 0.282 0.000 1.002 215 E CA -0.894 55.614 56.400 0.180 0.000 0.841 215 E CB 1.291 31.111 29.700 0.200 0.000 1.109 215 E HN 0.352 nan 8.360 nan 0.000 0.394 216 D N 1.030 121.635 120.400 0.341 0.000 2.345 216 D HA 0.087 13.133 4.640 14.009 0.000 0.247 216 D C -0.624 175.790 176.300 0.191 0.000 1.108 216 D CA -0.197 53.999 54.000 0.326 0.000 0.894 216 D CB 1.294 42.317 40.800 0.372 0.000 1.203 216 D HN 0.008 nan 8.370 nan 0.000 0.430 217 V N 2.836 122.782 119.914 0.053 0.000 2.313 217 V HA 0.360 12.885 4.120 14.009 0.000 0.252 217 V C 0.253 176.408 176.094 0.101 0.000 1.112 217 V CA 0.133 62.435 62.300 0.004 0.000 0.984 217 V CB -0.648 31.030 31.823 -0.242 0.000 1.157 217 V HN 0.710 nan 8.190 nan 0.000 0.493 218 S N 3.669 119.555 115.700 0.309 0.000 2.627 218 S HA 0.445 13.320 4.470 14.009 0.000 0.268 218 S C -0.270 174.478 174.600 0.245 0.000 1.130 218 S CA -0.638 57.734 58.200 0.287 0.000 0.819 218 S CB 1.616 64.950 63.200 0.223 0.000 1.100 218 S HN 0.249 nan 8.310 nan 0.000 0.465 219 L N 1.152 122.456 121.223 0.136 0.000 2.022 219 L HA 0.555 13.301 4.340 14.009 0.000 0.204 219 L C 0.574 177.321 176.870 -0.204 0.000 1.076 219 L CA 1.756 56.581 54.840 -0.025 0.000 0.749 219 L CB -0.610 41.356 42.059 -0.154 0.000 0.903 219 L HN 0.863 nan 8.230 nan 0.000 0.439 220 I N -4.468 115.945 120.570 -0.262 0.000 3.042 220 I HA 0.504 13.079 4.170 14.009 0.000 0.310 220 I C -0.905 175.119 176.117 -0.154 0.000 1.117 220 I CA -0.571 60.569 61.300 -0.266 0.000 1.003 220 I CB 2.079 39.834 38.000 -0.408 0.000 1.228 220 I HN -0.216 nan 8.210 nan 0.000 0.443 221 T N 3.228 117.710 114.554 -0.120 0.000 2.807 221 T HA 0.571 13.327 4.350 14.009 0.000 0.279 221 T C -0.578 174.051 174.700 -0.118 0.000 0.993 221 T CA -0.457 61.583 62.100 -0.100 0.000 0.970 221 T CB 1.713 70.582 68.868 0.001 0.000 0.950 221 T HN 0.425 nan 8.240 nan 0.000 0.441 222 V N 4.830 124.693 119.914 -0.085 0.000 2.326 222 V HA 0.492 13.017 4.120 14.009 0.000 0.281 222 V C -0.685 175.506 176.094 0.163 0.000 1.015 222 V CA -0.759 61.553 62.300 0.020 0.000 0.823 222 V CB 1.060 32.878 31.823 -0.007 0.000 1.009 222 V HN 0.664 nan 8.190 nan 0.000 0.436 223 L N 5.660 127.020 121.223 0.229 0.000 2.356 223 L HA 0.617 13.362 4.340 14.009 0.000 0.277 223 L C -1.072 175.896 176.870 0.163 0.000 0.996 223 L CA -0.428 54.520 54.840 0.181 0.000 0.822 223 L CB 1.601 43.682 42.059 0.037 0.000 1.256 223 L HN 0.600 nan 8.230 nan 0.000 0.413 224 Y N 4.094 124.369 120.300 -0.042 0.000 2.323 224 Y HA 0.615 13.569 4.550 14.007 0.000 0.331 224 Y C -0.504 175.357 175.900 -0.065 0.000 1.092 224 Y CA -0.020 57.926 58.100 -0.257 0.000 1.150 224 Y CB 1.089 39.283 38.460 -0.443 0.000 1.200 224 Y HN 0.664 nan 8.280 nan 0.000 0.472 225 Q N 3.036 122.334 119.800 -0.836 0.000 2.389 225 Q HA 0.381 13.126 4.340 14.009 0.000 0.277 225 Q C -0.798 174.758 176.000 -0.739 0.000 1.082 225 Q CA -1.116 54.381 55.803 -0.509 0.000 0.810 225 Q CB 2.254 30.852 28.738 -0.233 0.000 1.374 225 Q HN 0.873 nan 8.270 nan 0.000 0.422 226 S N 0.535 116.048 115.700 -0.311 0.000 2.596 226 S HA 0.090 12.965 4.470 14.009 0.000 0.260 226 S C 0.187 174.696 174.600 -0.151 0.000 1.336 226 S CA -0.448 57.655 58.200 -0.161 0.000 0.993 226 S CB 0.364 63.566 63.200 0.003 0.000 0.923 226 S HN 0.700 nan 8.310 nan 0.000 0.567 227 N N 0.082 118.726 118.700 -0.092 0.000 3.178 227 N HA 0.356 13.501 4.740 14.009 0.000 0.300 227 N C -1.498 173.969 175.510 -0.072 0.000 1.242 227 N CA -0.168 52.830 53.050 -0.086 0.000 1.192 227 N CB -0.282 38.167 38.487 -0.063 0.000 1.463 227 N HN 0.449 nan 8.380 nan 0.000 0.539 228 V N 1.762 121.627 119.914 -0.082 0.000 2.524 228 V HA 0.200 12.725 4.120 14.009 0.000 0.297 228 V C -0.183 175.853 176.094 -0.097 0.000 1.035 228 V CA -0.999 61.251 62.300 -0.084 0.000 0.867 228 V CB 1.559 33.333 31.823 -0.082 0.000 1.004 228 V HN 0.346 nan 8.190 nan 0.000 0.426 229 Q N 3.871 123.618 119.800 -0.088 0.000 2.274 229 Q HA 0.083 12.829 4.340 14.009 0.000 0.280 229 Q C 0.475 176.412 176.000 -0.105 0.000 1.047 229 Q CA 1.130 56.884 55.803 -0.082 0.000 0.907 229 Q CB 0.776 29.475 28.738 -0.066 0.000 1.171 229 Q HN 1.077 nan 8.270 nan 0.000 0.381 230 N N 2.617 121.256 118.700 -0.102 0.000 1.963 230 N HA 0.108 13.254 4.740 14.009 0.000 0.244 230 N C -0.427 175.038 175.510 -0.074 0.000 1.288 230 N CA -0.253 52.729 53.050 -0.114 0.000 0.800 230 N CB 0.018 38.401 38.487 -0.173 0.000 1.293 230 N HN 0.312 nan 8.380 nan 0.000 0.483 231 L N 1.386 122.566 121.223 -0.071 0.000 2.375 231 L HA 0.435 13.181 4.340 14.009 0.000 0.271 231 L C -0.334 176.502 176.870 -0.056 0.000 1.107 231 L CA -0.324 54.484 54.840 -0.053 0.000 0.806 231 L CB 1.391 43.375 42.059 -0.125 0.000 1.146 231 L HN 0.270 nan 8.230 nan 0.000 0.447 232 Q N 1.620 121.431 119.800 0.020 0.000 2.359 232 Q HA 0.535 13.280 4.340 14.009 0.000 0.274 232 Q C -1.438 174.695 176.000 0.223 0.000 1.074 232 Q CA -0.627 55.231 55.803 0.091 0.000 0.810 232 Q CB 3.515 32.330 28.738 0.128 0.000 1.342 232 Q HN 0.400 nan 8.270 nan 0.000 0.427 233 V N 1.558 121.580 119.914 0.179 0.000 2.513 233 V HA 0.331 12.857 4.120 14.009 0.000 0.299 233 V C -0.775 175.368 176.094 0.082 0.000 1.035 233 V CA -0.415 62.007 62.300 0.203 0.000 0.889 233 V CB 1.810 33.706 31.823 0.123 0.000 0.988 233 V HN 0.828 nan 8.190 nan 0.000 0.440 234 E N 4.000 124.131 120.200 -0.114 0.000 2.289 234 E HA 0.506 13.261 4.350 14.009 0.000 0.278 234 E C -0.282 176.162 176.600 -0.260 0.000 1.032 234 E CA -0.214 55.834 56.400 -0.587 0.000 0.854 234 E CB 1.136 30.369 29.700 -0.778 0.000 1.046 234 E HN 0.947 nan 8.360 nan 0.000 0.409 235 T N 0.324 114.724 114.554 -0.256 0.000 2.888 235 T HA 0.560 13.316 4.350 14.009 0.000 0.288 235 T C 0.974 175.584 174.700 -0.151 0.000 1.063 235 T CA -0.186 61.829 62.100 -0.141 0.000 1.010 235 T CB 1.393 70.214 68.868 -0.078 0.000 1.214 235 T HN 0.379 nan 8.240 nan 0.000 0.533 236 A N 0.374 123.134 122.820 -0.100 0.000 1.978 236 A HA 0.261 12.986 4.320 14.009 0.000 0.220 236 A C 2.338 179.876 177.584 -0.076 0.000 1.170 236 A CA 1.759 53.744 52.037 -0.087 0.000 0.636 236 A CB -1.381 17.583 19.000 -0.060 0.000 0.810 236 A HN 1.342 nan 8.150 nan 0.000 0.448 237 A N -1.710 121.071 122.820 -0.064 0.000 2.251 237 A HA 0.486 13.211 4.320 14.009 0.000 0.209 237 A C 1.316 178.874 177.584 -0.043 0.000 1.187 237 A CA 1.261 53.272 52.037 -0.043 0.000 0.823 237 A CB -0.910 18.074 19.000 -0.027 0.000 0.846 237 A HN 2.055 nan 8.150 nan 0.000 0.486 238 G N -1.923 106.824 108.800 -0.089 0.000 2.409 238 G HA2 -0.029 12.337 3.960 14.009 0.000 0.421 238 G HA3 -0.029 12.337 3.960 14.009 0.000 0.421 238 G C -0.670 174.158 174.900 -0.120 0.000 1.259 238 G CA -0.687 44.360 45.100 -0.089 0.000 1.011 238 G HN 0.252 nan 8.290 nan 0.000 0.497 239 Y N 1.673 121.971 120.300 -0.004 0.000 2.425 239 Y HA 0.482 13.435 4.550 14.006 0.000 0.331 239 Y C 1.382 177.283 175.900 0.002 0.000 1.157 239 Y CA 0.594 58.698 58.100 0.007 0.000 1.372 239 Y CB 0.897 39.367 38.460 0.017 0.000 1.253 239 Y HN 0.507 nan 8.280 nan 0.000 0.536 240 Q N 2.096 121.981 119.800 0.142 0.000 2.345 240 Q HA 0.263 13.009 4.340 14.009 0.000 0.268 240 Q C -1.330 174.701 176.000 0.052 0.000 1.054 240 Q CA -1.259 54.588 55.803 0.073 0.000 0.835 240 Q CB 1.827 30.582 28.738 0.029 0.000 1.339 240 Q HN 0.550 nan 8.270 nan 0.000 0.447 241 D N 1.900 122.313 120.400 0.022 0.000 2.390 241 D HA 0.183 13.228 4.640 14.009 0.000 0.249 241 D C -0.391 175.882 176.300 -0.044 0.000 1.144 241 D CA 0.288 54.282 54.000 -0.010 0.000 0.880 241 D CB 0.800 41.594 40.800 -0.010 0.000 1.182 241 D HN 0.331 nan 8.370 nan 0.000 0.451 242 I N 2.468 122.981 120.570 -0.095 0.000 2.325 242 I HA 0.044 12.620 4.170 14.009 0.000 0.291 242 I C 1.101 177.189 176.117 -0.048 0.000 1.019 242 I CA -0.351 60.870 61.300 -0.132 0.000 1.302 242 I CB 0.772 38.576 38.000 -0.326 0.000 1.401 242 I HN 0.071 nan 8.210 nan 0.000 0.485 243 E N 4.545 124.759 120.200 0.022 0.000 2.383 243 E HA 0.406 13.162 4.350 14.009 0.000 0.264 243 E C -0.146 176.511 176.600 0.096 0.000 1.050 243 E CA -0.527 55.898 56.400 0.042 0.000 0.896 243 E CB 1.076 30.800 29.700 0.040 0.000 0.982 243 E HN 0.694 nan 8.360 nan 0.000 0.424 244 A N 2.580 125.408 122.820 0.012 0.000 2.322 244 A HA 0.252 12.978 4.320 14.009 0.000 0.269 244 A C -0.336 177.167 177.584 -0.136 0.000 1.094 244 A CA -0.254 51.775 52.037 -0.015 0.000 0.807 244 A CB 0.654 19.614 19.000 -0.067 0.000 1.047 244 A HN 0.588 nan 8.150 nan 0.000 0.487 245 D N 0.709 120.954 120.400 -0.259 0.000 2.354 245 D HA 0.148 13.193 4.640 14.009 0.000 0.230 245 D C -0.888 175.234 176.300 -0.298 0.000 1.361 245 D CA -0.343 53.404 54.000 -0.422 0.000 0.992 245 D CB 0.942 41.144 40.800 -0.996 0.000 1.409 245 D HN 0.495 nan 8.370 nan 0.000 0.573 246 D N 1.579 121.871 120.400 -0.179 0.000 2.325 246 D HA -0.041 13.005 4.640 14.009 0.000 0.234 246 D C 1.186 177.590 176.300 0.173 0.000 1.122 246 D CA 0.173 54.098 54.000 -0.125 0.000 0.850 246 D CB 0.001 40.765 40.800 -0.060 0.000 0.921 246 D HN 0.300 nan 8.370 nan 0.000 0.513 247 T N -4.518 110.091 114.554 0.092 0.000 2.990 247 T HA 0.328 13.083 4.350 14.009 0.000 0.249 247 T C 1.091 175.973 174.700 0.302 0.000 1.039 247 T CA 0.158 62.369 62.100 0.185 0.000 1.036 247 T CB 0.337 69.254 68.868 0.083 0.000 0.994 247 T HN 0.114 nan 8.240 nan 0.000 0.489 248 G N -0.451 108.453 108.800 0.173 0.000 2.552 248 G HA2 0.595 12.961 3.960 14.009 0.000 0.324 248 G HA3 0.595 12.961 3.960 14.009 0.000 0.324 248 G C -1.714 173.320 174.900 0.222 0.000 1.217 248 G CA -1.052 44.234 45.100 0.309 0.000 0.989 248 G HN 0.304 nan 8.290 nan 0.000 0.490 249 Y N -0.563 119.914 120.300 0.295 0.000 2.328 249 Y HA 0.385 13.340 4.550 14.007 0.000 0.337 249 Y C 0.219 176.204 175.900 0.141 0.000 1.008 249 Y CA -0.540 57.670 58.100 0.183 0.000 1.129 249 Y CB 1.996 40.465 38.460 0.016 0.000 1.185 249 Y HN 0.352 nan 8.280 nan 0.000 0.476 250 L N 5.866 127.157 121.223 0.113 0.000 2.313 250 L HA 0.349 13.094 4.340 14.009 0.000 0.282 250 L C -0.995 175.755 176.870 -0.200 0.000 1.092 250 L CA 0.026 54.701 54.840 -0.274 0.000 0.831 250 L CB -0.237 41.633 42.059 -0.315 0.000 1.159 250 L HN 0.365 nan 8.230 nan 0.000 0.442 251 I N 5.742 126.045 120.570 -0.444 0.000 2.493 251 I HA 0.499 13.075 4.170 14.009 0.000 0.298 251 I C -0.352 175.491 176.117 -0.457 0.000 0.998 251 I CA -0.512 60.481 61.300 -0.512 0.000 1.137 251 I CB 1.465 38.879 38.000 -0.977 0.000 1.310 251 I HN 0.789 nan 8.210 nan 0.000 0.445 252 N N 3.807 122.286 118.700 -0.370 0.000 2.591 252 N HA 0.309 13.454 4.740 14.009 0.000 0.263 252 N C -1.370 173.968 175.510 -0.287 0.000 1.308 252 N CA -0.427 52.328 53.050 -0.491 0.000 0.837 252 N CB 1.713 39.553 38.487 -1.077 0.000 1.548 252 N HN 0.432 nan 8.380 nan 0.000 0.493 253 C N 0.299 119.450 119.300 -0.249 0.000 2.604 253 C HA 0.713 13.579 4.460 14.009 0.000 0.396 253 C C 1.472 176.405 174.990 -0.095 0.000 1.282 253 C CA 0.185 59.090 59.018 -0.187 0.000 2.292 253 C CB 0.282 27.953 27.740 -0.114 0.000 2.633 253 C HN 0.772 nan 8.230 nan 0.000 0.620 254 G N 0.543 109.326 108.800 -0.029 0.000 2.705 254 G HA2 0.451 12.816 3.960 14.009 0.000 0.299 254 G HA3 0.451 12.816 3.960 14.009 0.000 0.299 254 G C 0.803 175.768 174.900 0.109 0.000 1.315 254 G CA 0.323 45.476 45.100 0.088 0.000 1.045 254 G HN 0.843 nan 8.290 nan 0.000 0.517 255 S N -1.603 114.215 115.700 0.198 0.000 2.481 255 S HA -0.129 12.746 4.470 14.009 0.000 0.231 255 S C 1.836 176.492 174.600 0.093 0.000 0.996 255 S CA 0.876 59.189 58.200 0.189 0.000 0.942 255 S CB -0.421 62.938 63.200 0.266 0.000 0.768 255 S HN 0.549 nan 8.310 nan 0.000 0.520 256 Y N 1.642 121.828 120.300 -0.191 0.000 2.181 256 Y HA -0.020 12.848 4.550 13.864 0.000 0.288 256 Y C 2.432 178.254 175.900 -0.130 0.000 1.146 256 Y CA 1.689 59.515 58.100 -0.456 0.000 1.164 256 Y CB -0.462 37.614 38.460 -0.641 0.000 0.982 256 Y HN 0.307 nan 8.280 nan 0.000 0.515 257 M N 0.105 119.696 119.600 -0.015 0.000 2.080 257 M HA -0.176 12.709 4.480 14.009 0.000 0.260 257 M C 2.310 178.586 176.300 -0.039 0.000 1.068 257 M CA 2.105 57.384 55.300 -0.036 0.000 1.109 257 M CB -0.833 31.731 32.600 -0.061 0.000 1.342 257 M HN 0.273 nan 8.290 nan 0.000 0.405 258 A N -0.907 121.908 122.820 -0.008 0.000 1.892 258 A HA -0.279 12.447 4.320 14.009 0.000 0.218 258 A C 2.328 179.873 177.584 -0.065 0.000 1.188 258 A CA 2.226 54.260 52.037 -0.005 0.000 0.631 258 A CB -1.487 17.536 19.000 0.039 0.000 0.822 258 A HN 0.774 nan 8.150 nan 0.000 0.447 259 H N -0.060 118.911 119.070 -0.165 0.000 2.290 259 H HA -0.148 12.818 4.556 14.016 0.000 0.298 259 H C 2.157 177.333 175.328 -0.252 0.000 1.087 259 H CA 1.991 57.911 56.048 -0.213 0.000 1.291 259 H CB -0.358 29.224 29.762 -0.301 0.000 1.369 259 H HN 0.455 nan 8.280 nan 0.000 0.492 260 L N 1.274 122.295 121.223 -0.338 0.000 2.079 260 L HA -0.128 12.618 4.340 14.009 0.000 0.210 260 L C 2.064 178.704 176.870 -0.383 0.000 1.081 260 L CA 2.335 57.013 54.840 -0.270 0.000 0.752 260 L CB -0.495 41.538 42.059 -0.043 0.000 0.896 260 L HN 0.405 nan 8.230 nan 0.000 0.433 261 T N -4.093 110.221 114.554 -0.401 0.000 3.145 261 T HA 0.166 12.922 4.350 14.009 0.000 0.255 261 T C 0.798 175.250 174.700 -0.412 0.000 1.039 261 T CA 0.243 61.975 62.100 -0.612 0.000 0.928 261 T CB -0.823 67.804 68.868 -0.401 0.000 1.029 261 T HN 0.590 nan 8.240 nan 0.000 0.554 262 N N 1.743 120.239 118.700 -0.341 0.000 2.721 262 N HA -0.293 12.852 4.740 14.009 0.000 0.249 262 N C 0.303 175.746 175.510 -0.112 0.000 1.072 262 N CA 0.639 53.553 53.050 -0.227 0.000 0.710 262 N CB -1.294 37.066 38.487 -0.211 0.000 0.993 262 N HN 0.579 nan 8.380 nan 0.000 0.547 263 N N -2.789 115.860 118.700 -0.084 0.000 2.909 263 N HA -0.289 12.857 4.740 14.009 0.000 0.242 263 N C 0.520 176.051 175.510 0.035 0.000 0.975 263 N CA 1.307 54.349 53.050 -0.014 0.000 0.921 263 N CB -1.374 37.107 38.487 -0.010 0.000 1.112 263 N HN 0.586 nan 8.380 nan 0.000 0.581 264 Y N 0.290 120.518 120.300 -0.121 0.000 2.097 264 Y HA -0.080 12.873 4.550 14.004 0.000 0.282 264 Y C 0.227 176.192 175.900 0.108 0.000 1.152 264 Y CA 1.881 59.929 58.100 -0.087 0.000 1.136 264 Y CB -0.038 38.268 38.460 -0.257 0.000 0.975 264 Y HN 0.195 nan 8.280 nan 0.000 0.498 265 Y N 2.433 122.724 120.300 -0.015 0.000 2.595 265 Y HA 0.311 13.261 4.550 13.999 0.000 0.336 265 Y C 0.222 176.092 175.900 -0.051 0.000 0.996 265 Y CA -1.737 56.328 58.100 -0.057 0.000 1.260 265 Y CB -0.140 38.351 38.460 0.052 0.000 1.108 265 Y HN -0.049 nan 8.280 nan 0.000 0.509 266 K N 1.616 122.060 120.400 0.074 0.000 2.319 266 K HA 0.430 13.155 4.320 14.009 0.000 0.265 266 K C 0.192 176.805 176.600 0.022 0.000 1.000 266 K CA -0.281 56.026 56.287 0.033 0.000 0.943 266 K CB 0.666 33.169 32.500 0.006 0.000 0.950 266 K HN 0.683 nan 8.250 nan 0.000 0.485 267 A N 4.944 127.788 122.820 0.039 0.000 2.437 267 A HA 0.197 12.922 4.320 14.009 0.000 0.303 267 A C -2.081 175.538 177.584 0.059 0.000 1.324 267 A CA -1.415 50.648 52.037 0.044 0.000 0.983 267 A CB -0.534 18.525 19.000 0.098 0.000 1.142 267 A HN 0.410 nan 8.150 nan 0.000 0.541 268 P HA 0.072 nan 4.420 nan 0.000 0.265 268 P C -0.272 177.193 177.300 0.275 0.000 1.193 268 P CA 0.356 63.507 63.100 0.085 0.000 0.765 268 P CB 0.598 32.292 31.700 -0.010 0.000 0.823 269 I N 5.240 125.951 120.570 0.235 0.000 2.496 269 I HA 0.116 12.691 4.170 14.009 0.000 0.285 269 I C 1.243 177.594 176.117 0.390 0.000 1.080 269 I CA 0.131 61.592 61.300 0.268 0.000 1.404 269 I CB 0.091 38.200 38.000 0.181 0.000 1.403 269 I HN 0.549 nan 8.210 nan 0.000 0.539 270 H N 6.452 125.638 119.070 0.194 0.000 2.960 270 H HA 0.780 13.735 4.556 13.998 0.000 0.338 270 H C -1.231 174.225 175.328 0.213 0.000 1.261 270 H CA -1.311 54.886 56.048 0.248 0.000 1.136 270 H CB 1.733 31.648 29.762 0.256 0.000 1.875 270 H HN 0.659 nan 8.280 nan 0.000 0.550 271 R N -0.048 120.632 120.500 0.299 0.000 2.710 271 R HA 0.589 13.334 4.340 14.009 0.000 0.270 271 R C -2.060 174.377 176.300 0.229 0.000 1.021 271 R CA -0.992 55.265 56.100 0.263 0.000 0.889 271 R CB 1.612 31.985 30.300 0.122 0.000 1.243 271 R HN 0.274 nan 8.270 nan 0.000 0.464 272 V N 2.543 122.609 119.914 0.254 0.000 2.328 272 V HA 0.304 12.830 4.120 14.009 0.000 0.278 272 V C 0.063 176.208 176.094 0.085 0.000 1.021 272 V CA -0.842 61.552 62.300 0.155 0.000 0.838 272 V CB 1.224 33.162 31.823 0.192 0.000 0.999 272 V HN 0.625 nan 8.190 nan 0.000 0.447 273 K N 3.220 123.629 120.400 0.014 0.000 2.355 273 K HA 0.064 12.790 4.320 14.009 0.000 0.270 273 K C -0.247 176.368 176.600 0.024 0.000 1.003 273 K CA -0.297 56.001 56.287 0.017 0.000 0.957 273 K CB 0.976 33.460 32.500 -0.027 0.000 0.939 273 K HN 0.699 nan 8.250 nan 0.000 0.482 274 W N 3.608 124.848 121.300 -0.100 0.000 2.303 274 W HA 0.242 13.306 4.660 14.007 0.000 0.318 274 W C -1.120 175.301 176.519 -0.163 0.000 1.362 274 W CA -0.157 57.099 57.345 -0.147 0.000 1.234 274 W CB 0.491 29.846 29.460 -0.175 0.000 1.248 274 W HN 0.126 nan 8.180 nan 0.000 0.546 275 V N 6.977 126.298 119.914 -0.988 0.000 2.733 275 V HA 0.100 12.626 4.120 14.009 0.000 0.306 275 V C -0.415 175.095 176.094 -0.975 0.000 1.084 275 V CA -1.211 60.478 62.300 -1.019 0.000 0.905 275 V CB 1.739 33.275 31.823 -0.478 0.000 1.010 275 V HN 0.508 nan 8.190 nan 0.000 0.424 276 N N 3.450 121.575 118.700 -0.960 0.000 2.807 276 N HA 0.600 13.745 4.740 14.009 0.000 0.259 276 N C -0.447 175.101 175.510 0.064 0.000 1.149 276 N CA 0.268 53.117 53.050 -0.335 0.000 1.042 276 N CB 0.639 38.998 38.487 -0.212 0.000 1.367 276 N HN 0.989 nan 8.380 nan 0.000 0.516 277 A N 1.602 124.486 122.820 0.106 0.000 2.547 277 A HA 0.401 13.126 4.320 14.009 0.000 0.297 277 A C -0.784 176.906 177.584 0.176 0.000 1.056 277 A CA -0.776 51.353 52.037 0.153 0.000 0.688 277 A CB 1.018 20.017 19.000 -0.002 0.000 1.282 277 A HN 0.397 nan 8.150 nan 0.000 0.400 278 E N 1.440 121.746 120.200 0.178 0.000 2.351 278 E HA 0.453 13.208 4.350 14.009 0.000 0.266 278 E C 0.225 176.894 176.600 0.114 0.000 1.031 278 E CA 0.479 56.975 56.400 0.159 0.000 0.911 278 E CB 0.121 29.893 29.700 0.121 0.000 0.986 278 E HN 0.624 nan 8.360 nan 0.000 0.446 279 R N 2.112 122.700 120.500 0.147 0.000 2.733 279 R HA 0.537 13.282 4.340 14.009 0.000 0.272 279 R C -1.165 175.246 176.300 0.184 0.000 1.029 279 R CA -1.128 55.048 56.100 0.127 0.000 0.888 279 R CB 0.740 31.079 30.300 0.065 0.000 1.251 279 R HN 0.231 nan 8.270 nan 0.000 0.464 280 Q N 0.458 120.354 119.800 0.159 0.000 2.342 280 Q HA 0.529 13.274 4.340 14.009 0.000 0.267 280 Q C -1.298 174.802 176.000 0.165 0.000 1.038 280 Q CA -0.717 55.201 55.803 0.192 0.000 0.832 280 Q CB 2.480 31.343 28.738 0.207 0.000 1.323 280 Q HN 0.595 nan 8.270 nan 0.000 0.448 281 S N 2.771 118.591 115.700 0.200 0.000 2.789 281 S HA 0.537 13.412 4.470 14.009 0.000 0.286 281 S C -1.331 173.359 174.600 0.150 0.000 1.153 281 S CA -0.632 57.661 58.200 0.155 0.000 1.084 281 S CB 0.142 63.475 63.200 0.222 0.000 1.036 281 S HN 0.581 nan 8.310 nan 0.000 0.484 282 L N 6.631 127.945 121.223 0.152 0.000 2.504 282 L HA 0.456 13.201 4.340 14.009 0.000 0.249 282 L C -2.283 174.665 176.870 0.131 0.000 1.120 282 L CA -1.850 53.093 54.840 0.172 0.000 0.997 282 L CB 0.734 42.927 42.059 0.223 0.000 1.349 282 L HN 0.426 nan 8.230 nan 0.000 0.439 283 P HA 0.093 nan 4.420 nan 0.000 0.275 283 P C -1.045 176.109 177.300 -0.243 0.000 1.228 283 P CA -0.143 62.812 63.100 -0.242 0.000 0.786 283 P CB 1.253 32.566 31.700 -0.645 0.000 0.927 284 F N 3.460 123.160 119.950 -0.417 0.000 2.427 284 F HA 0.458 13.405 4.527 14.034 0.000 0.348 284 F C -1.160 174.363 175.800 -0.463 0.000 1.125 284 F CA -1.412 56.358 58.000 -0.383 0.000 0.989 284 F CB 0.528 39.365 39.000 -0.272 0.000 1.165 284 F HN 0.049 nan 8.300 nan 0.000 0.442 285 F N 6.119 125.768 119.950 -0.501 0.000 2.390 285 F HA 0.346 13.285 4.527 14.020 0.000 0.361 285 F C 0.032 175.433 175.800 -0.666 0.000 1.124 285 F CA -0.817 56.934 58.000 -0.414 0.000 1.149 285 F CB 0.897 39.762 39.000 -0.226 0.000 1.160 285 F HN 0.069 nan 8.300 nan 0.000 0.501 286 V N 5.321 124.995 119.914 -0.400 0.000 2.313 286 V HA 0.149 12.675 4.120 14.009 0.000 0.252 286 V C -0.006 175.888 176.094 -0.334 0.000 1.112 286 V CA -0.433 61.555 62.300 -0.519 0.000 0.984 286 V CB -0.633 30.844 31.823 -0.576 0.000 1.157 286 V HN 0.597 nan 8.190 nan 0.000 0.493 287 N N 4.333 122.877 118.700 -0.260 0.000 2.466 287 N HA 0.634 13.780 4.740 14.009 0.000 0.294 287 N C -0.184 175.044 175.510 -0.470 0.000 1.129 287 N CA -0.574 52.252 53.050 -0.373 0.000 0.931 287 N CB 2.422 40.876 38.487 -0.055 0.000 1.193 287 N HN 0.342 nan 8.380 nan 0.000 0.500 288 L N -0.232 120.308 121.223 -1.138 0.000 2.770 288 L HA 0.566 13.312 4.340 14.009 0.000 0.229 288 L C 1.556 178.300 176.870 -0.210 0.000 1.173 288 L CA -0.996 53.538 54.840 -0.509 0.000 0.871 288 L CB 0.004 41.718 42.059 -0.575 0.000 1.682 288 L HN 0.439 nan 8.230 nan 0.000 0.523 289 G N -1.915 106.907 108.800 0.036 0.000 2.562 289 G HA2 0.088 12.454 3.960 14.009 0.000 0.275 289 G HA3 0.088 12.454 3.960 14.009 0.000 0.275 289 G C -0.013 175.043 174.900 0.260 0.000 1.196 289 G CA -0.125 45.105 45.100 0.217 0.000 0.908 289 G HN 0.566 nan 8.290 nan 0.000 0.524 290 Y N -0.452 119.998 120.300 0.250 0.000 2.224 290 Y HA -0.095 12.869 4.550 14.023 0.000 0.289 290 Y C 1.732 177.751 175.900 0.198 0.000 1.146 290 Y CA 2.138 60.389 58.100 0.251 0.000 1.182 290 Y CB 0.487 39.144 38.460 0.328 0.000 0.983 290 Y HN 0.382 nan 8.280 nan 0.000 0.524 291 D N -0.668 119.888 120.400 0.261 0.000 2.368 291 D HA 0.106 13.152 4.640 14.009 0.000 0.218 291 D C -0.011 176.366 176.300 0.128 0.000 1.112 291 D CA 0.173 54.270 54.000 0.161 0.000 0.834 291 D CB 0.107 41.032 40.800 0.208 0.000 0.953 291 D HN 0.050 nan 8.370 nan 0.000 0.505 292 S N 0.148 115.922 115.700 0.125 0.000 2.549 292 S HA 0.342 13.217 4.470 14.009 0.000 0.279 292 S C 0.227 174.837 174.600 0.016 0.000 1.321 292 S CA -0.394 57.853 58.200 0.078 0.000 1.054 292 S CB 1.924 65.139 63.200 0.026 0.000 0.899 292 S HN -0.095 nan 8.310 nan 0.000 0.497 293 V N 4.441 124.330 119.914 -0.043 0.000 2.569 293 V HA 0.409 12.935 4.120 14.009 0.000 0.301 293 V C -0.492 175.554 176.094 -0.080 0.000 1.044 293 V CA -0.522 61.795 62.300 0.028 0.000 0.874 293 V CB 1.469 33.330 31.823 0.064 0.000 1.002 293 V HN 0.782 nan 8.190 nan 0.000 0.424 294 I N 3.504 124.089 120.570 0.026 0.000 2.336 294 I HA 0.365 12.940 4.170 14.009 0.000 0.292 294 I C -0.387 175.773 176.117 0.072 0.000 0.991 294 I CA -0.619 60.664 61.300 -0.029 0.000 1.227 294 I CB 1.566 39.586 38.000 0.035 0.000 1.366 294 I HN 0.518 nan 8.210 nan 0.000 0.466 295 D N 8.775 129.226 120.400 0.085 0.000 2.382 295 D HA 0.154 13.200 4.640 14.009 0.000 0.259 295 D C -2.177 174.252 176.300 0.215 0.000 1.224 295 D CA -0.993 53.084 54.000 0.128 0.000 0.894 295 D CB 0.470 41.336 40.800 0.110 0.000 1.127 295 D HN 0.170 nan 8.370 nan 0.000 0.487 296 P HA 0.204 nan 4.420 nan 0.000 0.270 296 P C -0.536 176.881 177.300 0.195 0.000 1.223 296 P CA -0.210 62.934 63.100 0.073 0.000 0.785 296 P CB 0.418 32.024 31.700 -0.157 0.000 0.923 297 F N -1.680 118.223 119.950 -0.080 0.000 2.745 297 F HA 0.679 13.611 4.527 14.009 0.000 0.316 297 F C -1.609 174.110 175.800 -0.134 0.000 1.155 297 F CA -1.142 56.800 58.000 -0.097 0.000 0.937 297 F CB 1.164 40.104 39.000 -0.100 0.000 1.361 297 F HN 0.034 nan 8.300 nan 0.000 0.472 298 D N 1.418 121.768 120.400 -0.083 0.000 2.389 298 D HA 0.440 13.485 4.640 14.009 0.000 0.256 298 D C -2.295 173.898 176.300 -0.178 0.000 1.239 298 D CA -2.232 51.639 54.000 -0.214 0.000 0.925 298 D CB 1.968 42.689 40.800 -0.132 0.000 1.145 298 D HN 0.199 nan 8.370 nan 0.000 0.542 299 P HA -0.011 nan 4.420 nan 0.000 0.226 299 P C 0.931 177.982 177.300 -0.415 0.000 1.146 299 P CA 0.703 63.551 63.100 -0.421 0.000 0.773 299 P CB 0.313 31.473 31.700 -0.901 0.000 0.772 300 R N -1.082 119.225 120.500 -0.322 0.000 2.280 300 R HA 0.091 12.836 4.340 14.009 0.000 0.195 300 R C 0.362 176.606 176.300 -0.093 0.000 0.935 300 R CA 0.359 56.359 56.100 -0.167 0.000 1.033 300 R CB 0.153 30.410 30.300 -0.071 0.000 0.964 300 R HN 0.196 nan 8.270 nan 0.000 0.489 301 E N 0.494 120.638 120.200 -0.093 0.000 2.175 301 E HA 0.144 12.899 4.350 14.009 0.000 0.278 301 E C -1.900 174.668 176.600 -0.053 0.000 0.969 301 E CA -2.343 54.022 56.400 -0.058 0.000 0.796 301 E CB 1.520 31.191 29.700 -0.048 0.000 1.104 301 E HN -0.155 nan 8.360 nan 0.000 0.395 302 P HA -0.187 nan 4.420 nan 0.000 0.216 302 P C 0.707 177.984 177.300 -0.038 0.000 1.154 302 P CA 1.371 64.448 63.100 -0.039 0.000 0.865 302 P CB 0.260 31.943 31.700 -0.029 0.000 0.789 303 N N -1.655 117.026 118.700 -0.032 0.000 2.461 303 N HA 0.075 13.221 4.740 14.009 0.000 0.188 303 N C 1.279 176.773 175.510 -0.026 0.000 1.134 303 N CA 0.879 53.912 53.050 -0.029 0.000 0.878 303 N CB -1.114 37.361 38.487 -0.021 0.000 0.972 303 N HN 0.196 nan 8.380 nan 0.000 0.456 304 G N -0.354 108.431 108.800 -0.025 0.000 2.189 304 G HA2 -0.362 12.003 3.960 14.009 0.000 0.267 304 G HA3 -0.362 12.003 3.960 14.009 0.000 0.267 304 G C -0.157 174.766 174.900 0.037 0.000 0.975 304 G CA 0.508 45.610 45.100 0.004 0.000 0.644 304 G HN 0.496 nan 8.290 nan 0.000 0.537 305 K N 0.585 120.989 120.400 0.008 0.000 2.270 305 K HA 0.530 13.255 4.320 14.009 0.000 0.276 305 K C 0.083 176.681 176.600 -0.004 0.000 1.023 305 K CA 0.343 56.637 56.287 0.012 0.000 0.955 305 K CB 1.476 33.976 32.500 -0.000 0.000 0.975 305 K HN 0.191 nan 8.250 nan 0.000 0.471 306 S N 0.939 116.638 115.700 -0.001 0.000 2.542 306 S HA 0.206 13.081 4.470 14.009 0.000 0.293 306 S C -0.418 174.166 174.600 -0.026 0.000 1.089 306 S CA -0.764 57.414 58.200 -0.036 0.000 0.961 306 S CB 1.293 64.449 63.200 -0.073 0.000 1.062 306 S HN 0.504 nan 8.310 nan 0.000 0.483 307 D N 1.801 122.180 120.400 -0.035 0.000 2.339 307 D HA 0.193 13.238 4.640 14.009 0.000 0.217 307 D C 0.332 176.621 176.300 -0.018 0.000 1.050 307 D CA 0.223 54.212 54.000 -0.018 0.000 0.856 307 D CB 0.208 41.000 40.800 -0.013 0.000 0.922 307 D HN 0.415 nan 8.370 nan 0.000 0.518 308 R N 1.318 121.787 120.500 -0.051 0.000 2.543 308 R HA 0.125 12.870 4.340 14.009 0.000 0.277 308 R C 0.416 176.723 176.300 0.013 0.000 1.074 308 R CA -0.217 55.852 56.100 -0.052 0.000 1.076 308 R CB 0.906 31.065 30.300 -0.234 0.000 0.993 308 R HN -0.018 nan 8.270 nan 0.000 0.459 309 E N 3.237 123.493 120.200 0.093 0.000 2.354 309 E HA 0.141 12.896 4.350 14.009 0.000 0.269 309 E C -2.150 174.548 176.600 0.163 0.000 1.036 309 E CA -2.036 54.426 56.400 0.103 0.000 0.876 309 E CB 0.531 30.284 29.700 0.089 0.000 1.009 309 E HN 0.295 nan 8.360 nan 0.000 0.416 310 P HA 0.049 nan 4.420 nan 0.000 0.268 310 P C -0.638 176.723 177.300 0.102 0.000 1.205 310 P CA -0.224 62.948 63.100 0.119 0.000 0.771 310 P CB 0.407 32.157 31.700 0.084 0.000 0.858 311 L N 2.685 123.968 121.223 0.099 0.000 2.333 311 L HA 0.411 13.156 4.340 14.009 0.000 0.280 311 L C 0.136 177.094 176.870 0.146 0.000 1.004 311 L CA -0.351 54.521 54.840 0.053 0.000 0.820 311 L CB 1.446 43.440 42.059 -0.109 0.000 1.247 311 L HN 0.333 nan 8.230 nan 0.000 0.416 312 S N 3.294 119.035 115.700 0.068 0.000 2.565 312 S HA 0.089 12.964 4.470 14.009 0.000 0.276 312 S C 1.045 175.635 174.600 -0.017 0.000 1.326 312 S CA 0.022 58.243 58.200 0.035 0.000 1.045 312 S CB 0.377 63.563 63.200 -0.023 0.000 0.918 312 S HN 0.586 nan 8.310 nan 0.000 0.505 313 Y N 4.025 124.229 120.300 -0.160 0.000 2.200 313 Y HA 0.072 13.126 4.550 14.174 0.000 0.290 313 Y C 2.315 178.110 175.900 -0.175 0.000 1.137 313 Y CA 2.167 60.108 58.100 -0.264 0.000 1.163 313 Y CB -0.892 37.340 38.460 -0.379 0.000 0.988 313 Y HN 0.884 nan 8.280 nan 0.000 0.518 314 G N -0.399 108.263 108.800 -0.229 0.000 2.418 314 G HA2 -0.265 12.100 3.960 14.009 0.000 0.217 314 G HA3 -0.265 12.100 3.960 14.009 0.000 0.217 314 G C 1.376 176.079 174.900 -0.329 0.000 1.158 314 G CA 1.210 46.018 45.100 -0.486 0.000 0.771 314 G HN 0.347 nan 8.290 nan 0.000 0.545 315 D N -0.389 119.813 120.400 -0.331 0.000 2.117 315 D HA -0.141 12.905 4.640 14.009 0.000 0.197 315 D C 1.972 178.203 176.300 -0.114 0.000 0.987 315 D CA 1.072 54.983 54.000 -0.147 0.000 0.829 315 D CB -0.413 40.327 40.800 -0.099 0.000 0.961 315 D HN 0.439 nan 8.370 nan 0.000 0.460 316 Y N 1.396 121.543 120.300 -0.255 0.000 2.165 316 Y HA -0.215 4.284 4.550 -0.085 0.000 0.286 316 Y C 2.136 177.866 175.900 -0.283 0.000 1.155 316 Y CA 1.134 59.068 58.100 -0.277 0.000 1.164 316 Y CB -0.419 37.823 38.460 -0.364 0.000 0.978 316 Y HN -0.062 nan 8.280 nan 0.000 0.513 317 L N 0.827 121.792 121.223 -0.430 0.000 2.027 317 L HA -0.160 12.585 4.340 14.009 0.000 0.206 317 L C 2.556 179.261 176.870 -0.276 0.000 1.074 317 L CA 2.128 56.731 54.840 -0.395 0.000 0.745 317 L CB -1.190 40.829 42.059 -0.067 0.000 0.898 317 L HN 0.435 nan 8.230 nan 0.000 0.433 318 Q N -0.668 119.038 119.800 -0.156 0.000 2.030 318 Q HA -0.250 12.495 4.340 14.009 0.000 0.204 318 Q C 1.970 177.882 176.000 -0.147 0.000 0.986 318 Q CA 2.126 57.870 55.803 -0.098 0.000 0.843 318 Q CB -0.060 28.666 28.738 -0.020 0.000 0.904 318 Q HN 0.575 nan 8.270 nan 0.000 0.420 319 N N -0.366 118.225 118.700 -0.181 0.000 2.104 319 N HA -0.130 13.015 4.740 14.009 0.000 0.190 319 N C 1.625 177.000 175.510 -0.225 0.000 1.024 319 N CA 1.418 54.364 53.050 -0.173 0.000 0.853 319 N CB -0.746 37.649 38.487 -0.154 0.000 1.008 319 N HN 0.395 nan 8.380 nan 0.000 0.424 320 G N 1.137 109.714 108.800 -0.372 0.000 2.402 320 G HA2 -0.125 12.240 3.960 14.009 0.000 0.216 320 G HA3 -0.125 12.240 3.960 14.009 0.000 0.216 320 G C 1.648 176.390 174.900 -0.262 0.000 1.162 320 G CA 0.268 45.134 45.100 -0.389 0.000 0.777 320 G HN 0.219 nan 8.290 nan 0.000 0.539 321 L N 0.352 121.433 121.223 -0.237 0.000 2.109 321 L HA -0.047 12.699 4.340 14.009 0.000 0.207 321 L C 2.973 179.771 176.870 -0.121 0.000 1.086 321 L CA 0.355 55.093 54.840 -0.170 0.000 0.760 321 L CB -0.406 41.569 42.059 -0.140 0.000 0.910 321 L HN 0.088 nan 8.230 nan 0.000 0.437 322 V N -0.831 119.016 119.914 -0.113 0.000 2.343 322 V HA -0.249 12.276 4.120 14.009 0.000 0.247 322 V C 2.550 178.590 176.094 -0.090 0.000 1.051 322 V CA 1.959 64.206 62.300 -0.087 0.000 1.036 322 V CB -0.420 31.358 31.823 -0.074 0.000 0.654 322 V HN 0.376 nan 8.190 nan 0.000 0.451 323 S N 0.037 115.672 115.700 -0.107 0.000 2.355 323 S HA -0.130 12.746 4.470 14.009 0.000 0.222 323 S C 1.928 176.461 174.600 -0.111 0.000 1.031 323 S CA 1.133 59.272 58.200 -0.102 0.000 0.993 323 S CB -0.421 62.717 63.200 -0.105 0.000 0.859 323 S HN 0.330 nan 8.310 nan 0.000 0.453 324 L N 1.881 123.034 121.223 -0.118 0.000 2.021 324 L HA -0.112 12.633 4.340 14.009 0.000 0.215 324 L C 2.053 178.870 176.870 -0.088 0.000 1.074 324 L CA 1.600 56.374 54.840 -0.109 0.000 0.760 324 L CB -1.001 40.995 42.059 -0.104 0.000 0.889 324 L HN 0.329 nan 8.230 nan 0.000 0.433 325 I N -0.777 119.753 120.570 -0.068 0.000 2.252 325 I HA -0.290 12.285 4.170 14.009 0.000 0.245 325 I C 1.950 178.025 176.117 -0.070 0.000 1.102 325 I CA 0.965 62.236 61.300 -0.048 0.000 1.385 325 I CB -0.394 37.583 38.000 -0.038 0.000 1.064 325 I HN 0.327 nan 8.210 nan 0.000 0.414 326 N N 0.696 119.348 118.700 -0.080 0.000 2.244 326 N HA -0.166 12.979 4.740 14.009 0.000 0.183 326 N C 1.724 177.173 175.510 -0.103 0.000 1.016 326 N CA 1.047 54.049 53.050 -0.080 0.000 0.866 326 N CB -0.167 38.279 38.487 -0.069 0.000 0.980 326 N HN 0.373 nan 8.380 nan 0.000 0.430 327 K N 0.436 120.752 120.400 -0.140 0.000 2.063 327 K HA 0.083 12.809 4.320 14.009 0.000 0.204 327 K C 0.505 176.949 176.600 -0.261 0.000 1.039 327 K CA 0.894 57.059 56.287 -0.203 0.000 0.957 327 K CB 0.148 32.487 32.500 -0.268 0.000 0.764 327 K HN 0.005 nan 8.250 nan 0.000 0.447 328 N N -0.334 118.190 118.700 -0.292 0.000 2.299 328 N HA 0.144 13.289 4.740 14.009 0.000 0.187 328 N C -0.309 175.048 175.510 -0.255 0.000 1.099 328 N CA 0.752 53.546 53.050 -0.427 0.000 0.867 328 N CB 1.372 39.408 38.487 -0.751 0.000 0.974 328 N HN 0.447 nan 8.380 nan 0.000 0.477 329 G N 0.558 109.289 108.800 -0.116 0.000 2.619 329 G HA2 -0.156 12.209 3.960 14.009 0.000 0.686 329 G HA3 -0.156 12.209 3.960 14.009 0.000 0.686 329 G C -0.941 173.979 174.900 0.035 0.000 1.256 329 G CA -0.957 44.121 45.100 -0.037 0.000 0.826 329 G HN 0.191 nan 8.290 nan 0.000 0.619 330 Q N 0.613 120.431 119.800 0.029 0.000 2.262 330 Q HA 0.506 13.252 4.340 14.009 0.000 0.272 330 Q C 1.328 177.426 176.000 0.163 0.000 1.076 330 Q CA 0.894 56.731 55.803 0.056 0.000 0.905 330 Q CB 0.112 28.827 28.738 -0.040 0.000 1.182 330 Q HN 1.280 nan 8.270 nan 0.000 0.390 331 T N 0.000 114.703 114.554 0.248 0.000 3.816 331 T HA 0.000 12.755 4.350 14.009 0.000 0.228 331 T CA 0.000 62.275 62.100 0.291 0.000 1.349 331 T CB 0.000 68.982 68.868 0.190 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658