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 1e1n_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPQICVVGSG PAGFYTAQHL LKHHSRAHVD IYEKQLVPFG LVRFGVAPDH DATA SEQUENCE PEVKNVINTF TQTARSDRCA FYGNVEVGRD VTVQELQDAY HAVVLSYGAE DATA SEQUENCE DHQALDIPGE ELPGVFSARA FVGWYNGLPE NRELAPDLSC DTAVILGQGN DATA SEQUENCE VALDVARILL TPPDHLEKTD ITEAALGALR QSRVKTVWIV GRRGPLQVAF DATA SEQUENCE TIKELREMIQ LPGTRPMLDP ADFLGLQDRI KEAARPRKRL MELLLRTATE DATA SEQUENCE KPGVEEAARR ASASRAWGLR FFRSPQQVLP SPDGRRAAGI RLAVTRLEGI DATA SEQUENCE GEATRAVPTG DVEDLPCGLV LSSIGYKSRP IDPSVPFDPK LGVVPNMEGR DATA SEQUENCE VVDVPGLYCS GWVKRGPTGV ITTTMTDSFL TGQILLQDLK AGHLPSGPRP DATA SEQUENCE GSAFIKALLD SRGVWPVSFS DWEKLDAEEV SRGQASGKPR EKLLDPQEML DATA SEQUENCE RLLGH 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.760 174.700 0.101 0.000 1.109 6 T CA 0.000 62.156 62.100 0.093 0.000 1.349 6 T CB 0.000 68.932 68.868 0.106 0.000 0.612 7 P HA 0.305 nan 4.420 nan 0.000 0.268 7 P C -0.816 176.599 177.300 0.191 0.000 1.205 7 P CA -0.172 62.883 63.100 -0.075 0.000 0.771 7 P CB 0.450 31.972 31.700 -0.298 0.000 0.858 8 Q N 2.565 122.657 119.800 0.486 0.000 2.381 8 Q HA 0.454 4.762 4.340 -0.052 0.000 0.263 8 Q C -0.191 176.113 176.000 0.506 0.000 1.030 8 Q CA -0.239 55.840 55.803 0.460 0.000 0.772 8 Q CB 1.382 30.313 28.738 0.321 0.000 1.232 8 Q HN 0.480 nan 8.270 nan 0.000 0.476 9 I N 1.000 121.764 120.570 0.322 0.000 2.750 9 I HA 0.649 4.788 4.170 -0.052 0.000 0.308 9 I C 0.254 176.304 176.117 -0.112 0.000 1.016 9 I CA -1.185 60.190 61.300 0.126 0.000 1.098 9 I CB 1.937 39.961 38.000 0.040 0.000 1.279 9 I HN 0.574 nan 8.210 nan 0.000 0.454 10 C N 3.051 122.146 119.300 -0.342 0.000 3.086 10 C HA 0.870 5.299 4.460 -0.052 0.000 0.311 10 C C -0.646 174.238 174.990 -0.176 0.000 1.260 10 C CA -0.653 58.101 59.018 -0.440 0.000 1.426 10 C CB 0.941 28.035 27.740 -1.077 0.000 1.826 10 C HN 0.789 nan 8.230 nan 0.000 0.474 11 V N 1.271 121.153 119.914 -0.054 0.000 2.769 11 V HA 0.894 4.983 4.120 -0.052 0.000 0.312 11 V C -0.720 175.423 176.094 0.081 0.000 1.061 11 V CA -0.470 61.831 62.300 0.001 0.000 0.931 11 V CB 1.570 33.377 31.823 -0.027 0.000 1.010 11 V HN 0.963 nan 8.190 nan 0.000 0.433 12 V N 4.122 124.092 119.914 0.094 0.000 2.294 12 V HA 0.907 4.996 4.120 -0.052 0.000 0.272 12 V C 0.713 176.905 176.094 0.164 0.000 1.027 12 V CA 0.588 62.974 62.300 0.143 0.000 0.823 12 V CB 0.025 31.941 31.823 0.155 0.000 1.030 12 V HN 1.803 nan 8.190 nan 0.000 0.457 13 G N 3.468 112.348 108.800 0.134 0.000 2.801 13 G HA2 0.108 4.037 3.960 -0.052 0.000 0.648 13 G HA3 0.108 4.037 3.960 -0.052 0.000 0.648 13 G C -0.236 174.690 174.900 0.043 0.000 1.415 13 G CA -0.277 44.896 45.100 0.122 0.000 0.887 13 G HN 1.088 nan 8.290 nan 0.000 0.627 14 S N 0.740 116.485 115.700 0.074 0.000 2.581 14 S HA 0.650 5.089 4.470 -0.052 0.000 0.245 14 S C 1.083 175.762 174.600 0.133 0.000 1.115 14 S CA 0.549 58.753 58.200 0.006 0.000 1.093 14 S CB 0.796 64.083 63.200 0.146 0.000 0.853 14 S HN 1.744 nan 8.310 nan 0.000 0.479 15 G N 2.114 110.943 108.800 0.049 0.000 2.531 15 G HA2 0.523 4.452 3.960 -0.052 0.000 0.281 15 G HA3 0.523 4.452 3.960 -0.052 0.000 0.281 15 G C -1.844 172.978 174.900 -0.129 0.000 1.382 15 G CA -1.877 43.239 45.100 0.026 0.000 1.045 15 G HN 0.169 nan 8.290 nan 0.000 0.533 16 P HA -0.148 nan 4.420 nan 0.000 0.215 16 P C 2.169 179.477 177.300 0.014 0.000 1.157 16 P CA 2.428 65.474 63.100 -0.091 0.000 0.874 16 P CB 0.013 31.834 31.700 0.201 0.000 0.790 17 A N -0.128 122.706 122.820 0.022 0.000 1.859 17 A HA -0.189 4.099 4.320 -0.052 0.000 0.217 17 A C 2.546 180.156 177.584 0.044 0.000 1.198 17 A CA 2.538 54.609 52.037 0.057 0.000 0.629 17 A CB -1.979 17.033 19.000 0.019 0.000 0.830 17 A HN 0.293 nan 8.150 nan 0.000 0.446 18 G N -1.683 107.093 108.800 -0.039 0.000 2.433 18 G HA2 -0.169 3.760 3.960 -0.052 0.000 0.216 18 G HA3 -0.169 3.760 3.960 -0.052 0.000 0.216 18 G C 1.407 176.193 174.900 -0.190 0.000 1.186 18 G CA 1.130 46.163 45.100 -0.111 0.000 0.779 18 G HN 0.390 nan 8.290 nan 0.000 0.543 19 F N -0.313 119.457 119.950 -0.299 0.000 2.134 19 F HA 0.055 4.551 4.527 -0.052 0.000 0.299 19 F C 2.523 178.245 175.800 -0.131 0.000 1.097 19 F CA 0.891 58.661 58.000 -0.384 0.000 1.264 19 F CB -0.355 38.003 39.000 -1.069 0.000 1.001 19 F HN 0.078 nan 8.300 nan 0.000 0.479 20 Y N 0.023 120.434 120.300 0.184 0.000 2.242 20 Y HA -0.175 4.340 4.550 -0.058 0.000 0.291 20 Y C 2.622 178.766 175.900 0.406 0.000 1.137 20 Y CA 1.536 59.857 58.100 0.369 0.000 1.181 20 Y CB -1.481 37.108 38.460 0.216 0.000 0.989 20 Y HN -0.036 nan 8.280 nan 0.000 0.527 21 T N -0.520 114.249 114.554 0.359 0.000 2.857 21 T HA -0.119 4.200 4.350 -0.052 0.000 0.266 21 T C 2.222 177.056 174.700 0.223 0.000 1.048 21 T CA 1.161 63.429 62.100 0.280 0.000 1.139 21 T CB -0.509 68.445 68.868 0.143 0.000 0.874 21 T HN 0.375 nan 8.240 nan 0.000 0.455 22 A N 1.227 124.125 122.820 0.131 0.000 1.969 22 A HA -0.111 4.178 4.320 -0.052 0.000 0.218 22 A C 2.289 179.945 177.584 0.120 0.000 1.169 22 A CA 1.497 53.574 52.037 0.067 0.000 0.635 22 A CB -0.655 18.314 19.000 -0.053 0.000 0.810 22 A HN 0.526 nan 8.150 nan 0.000 0.445 23 Q N -0.940 118.992 119.800 0.220 0.000 2.030 23 Q HA -0.301 4.008 4.340 -0.052 0.000 0.204 23 Q C 1.995 178.055 176.000 0.100 0.000 0.986 23 Q CA 2.243 58.170 55.803 0.207 0.000 0.843 23 Q CB -0.309 28.659 28.738 0.384 0.000 0.904 23 Q HN 0.895 nan 8.270 nan 0.000 0.420 24 H N -0.037 119.061 119.070 0.046 0.000 2.321 24 H HA -0.102 4.488 4.556 0.056 0.000 0.300 24 H C 2.006 177.387 175.328 0.089 0.000 1.087 24 H CA 1.960 57.997 56.048 -0.019 0.000 1.319 24 H CB -0.183 29.557 29.762 -0.036 0.000 1.379 24 H HN 0.235 nan 8.280 nan 0.000 0.501 25 L N -0.098 121.228 121.223 0.172 0.000 2.042 25 L HA -0.203 4.106 4.340 -0.052 0.000 0.210 25 L C 2.527 179.408 176.870 0.019 0.000 1.076 25 L CA 1.140 56.043 54.840 0.106 0.000 0.749 25 L CB -0.437 41.671 42.059 0.082 0.000 0.893 25 L HN 0.355 nan 8.230 nan 0.000 0.432 26 L N -0.267 120.949 121.223 -0.011 0.000 2.141 26 L HA -0.192 4.117 4.340 -0.052 0.000 0.209 26 L C 2.691 179.496 176.870 -0.109 0.000 1.094 26 L CA 1.200 56.017 54.840 -0.038 0.000 0.763 26 L CB -0.364 41.675 42.059 -0.034 0.000 0.908 26 L HN 0.283 nan 8.230 nan 0.000 0.437 27 K N -0.910 119.361 120.400 -0.216 0.000 2.116 27 K HA -0.112 4.177 4.320 -0.052 0.000 0.203 27 K C 1.842 178.078 176.600 -0.607 0.000 1.052 27 K CA 0.885 56.923 56.287 -0.416 0.000 0.952 27 K CB 0.127 32.325 32.500 -0.503 0.000 0.729 27 K HN 0.373 nan 8.250 nan 0.000 0.446 28 H N -1.516 117.383 119.070 -0.284 0.000 2.539 28 H HA 0.049 4.582 4.556 -0.039 0.000 0.269 28 H C -0.152 175.133 175.328 -0.072 0.000 0.980 28 H CA 0.446 56.357 56.048 -0.228 0.000 1.152 28 H CB 0.357 29.878 29.762 -0.403 0.000 1.407 28 H HN 0.179 nan 8.280 nan 0.000 0.564 29 H N 0.974 120.006 119.070 -0.063 0.000 3.078 29 H HA 0.079 4.601 4.556 -0.056 0.000 0.319 29 H C 0.937 176.242 175.328 -0.038 0.000 0.995 29 H CA -0.046 55.987 56.048 -0.026 0.000 1.417 29 H CB 1.451 31.212 29.762 -0.002 0.000 1.598 29 H HN 0.126 nan 8.280 nan 0.000 0.515 30 S N 4.197 119.789 115.700 -0.180 0.000 2.419 30 S HA -0.119 4.320 4.470 -0.052 0.000 0.235 30 S C 1.153 175.782 174.600 0.049 0.000 1.019 30 S CA 0.824 58.978 58.200 -0.076 0.000 0.982 30 S CB 0.118 63.245 63.200 -0.122 0.000 0.789 30 S HN 0.739 nan 8.310 nan 0.000 0.490 31 R N 0.645 121.267 120.500 0.204 0.000 2.476 31 R HA 0.501 4.810 4.340 -0.052 0.000 0.276 31 R C 0.627 177.076 176.300 0.248 0.000 0.941 31 R CA 0.366 56.592 56.100 0.210 0.000 1.088 31 R CB 0.047 30.448 30.300 0.168 0.000 1.216 31 R HN 0.408 nan 8.270 nan 0.000 0.533 32 A N 1.898 124.900 122.820 0.303 0.000 2.466 32 A HA 0.084 4.373 4.320 -0.052 0.000 0.238 32 A C -0.673 176.985 177.584 0.123 0.000 1.074 32 A CA 0.184 52.260 52.037 0.066 0.000 0.774 32 A CB 0.016 18.933 19.000 -0.140 0.000 1.015 32 A HN 0.393 nan 8.150 nan 0.000 0.498 33 H N -0.073 119.046 119.070 0.081 0.000 2.469 33 H HA 0.617 5.142 4.556 -0.051 0.000 0.342 33 H C -1.120 174.278 175.328 0.117 0.000 1.115 33 H CA -0.431 55.683 56.048 0.110 0.000 1.204 33 H CB 1.471 31.315 29.762 0.137 0.000 1.492 33 H HN 0.385 nan 8.280 nan 0.000 0.499 34 V N 4.969 124.781 119.914 -0.171 0.000 2.540 34 V HA 0.261 4.350 4.120 -0.052 0.000 0.302 34 V C -0.786 175.335 176.094 0.044 0.000 1.035 34 V CA -0.853 61.438 62.300 -0.015 0.000 0.873 34 V CB 1.734 33.513 31.823 -0.073 0.000 0.992 34 V HN 0.832 nan 8.190 nan 0.000 0.428 35 D N 4.128 124.602 120.400 0.123 0.000 2.362 35 D HA 0.596 5.205 4.640 -0.052 0.000 0.247 35 D C -0.565 175.752 176.300 0.028 0.000 1.050 35 D CA -0.139 53.964 54.000 0.171 0.000 0.839 35 D CB 2.649 43.636 40.800 0.311 0.000 1.283 35 D HN 0.345 nan 8.370 nan 0.000 0.477 36 I N 2.430 122.986 120.570 -0.024 0.000 2.355 36 I HA 0.214 4.353 4.170 -0.052 0.000 0.288 36 I C -0.666 175.383 176.117 -0.113 0.000 0.999 36 I CA -0.797 60.471 61.300 -0.055 0.000 1.163 36 I CB 0.640 38.550 38.000 -0.150 0.000 1.316 36 I HN 0.131 nan 8.210 nan 0.000 0.454 37 Y N 4.351 124.652 120.300 0.002 0.000 2.323 37 Y HA 0.494 5.010 4.550 -0.056 0.000 0.331 37 Y C 0.257 176.151 175.900 -0.010 0.000 1.092 37 Y CA -0.444 57.647 58.100 -0.015 0.000 1.150 37 Y CB 1.331 39.776 38.460 -0.025 0.000 1.200 37 Y HN 0.479 nan 8.280 nan 0.000 0.472 38 E N 1.865 122.104 120.200 0.065 0.000 2.292 38 E HA 0.290 4.609 4.350 -0.052 0.000 0.272 38 E C -0.166 176.485 176.600 0.085 0.000 0.881 38 E CA -0.889 55.580 56.400 0.115 0.000 0.754 38 E CB 1.260 31.107 29.700 0.244 0.000 1.201 38 E HN 0.564 nan 8.360 nan 0.000 0.425 39 K N 2.675 123.127 120.400 0.087 0.000 2.062 39 K HA 0.068 4.357 4.320 -0.052 0.000 0.205 39 K C 0.567 177.204 176.600 0.062 0.000 1.051 39 K CA 0.462 56.783 56.287 0.057 0.000 0.941 39 K CB -0.020 32.496 32.500 0.027 0.000 0.719 39 K HN 0.385 nan 8.250 nan 0.000 0.440 40 Q N 0.594 120.442 119.800 0.080 0.000 2.535 40 Q HA 0.044 4.353 4.340 -0.052 0.000 0.228 40 Q C 1.200 177.284 176.000 0.140 0.000 1.062 40 Q CA -0.021 55.835 55.803 0.089 0.000 0.967 40 Q CB 0.602 29.413 28.738 0.121 0.000 1.273 40 Q HN 0.171 nan 8.270 nan 0.000 0.554 41 L N 0.213 121.528 121.223 0.153 0.000 2.418 41 L HA -0.010 4.298 4.340 -0.052 0.000 0.218 41 L C 0.638 177.650 176.870 0.237 0.000 1.125 41 L CA 0.637 55.586 54.840 0.183 0.000 0.835 41 L CB -0.012 42.149 42.059 0.170 0.000 0.953 41 L HN 0.409 nan 8.230 nan 0.000 0.454 42 V N -3.918 116.078 119.914 0.138 0.000 2.815 42 V HA 0.714 4.803 4.120 -0.052 0.000 0.314 42 V C -2.519 173.372 176.094 -0.338 0.000 1.064 42 V CA -1.832 60.338 62.300 -0.217 0.000 0.952 42 V CB 1.661 33.286 31.823 -0.330 0.000 1.020 42 V HN -0.149 nan 8.190 nan 0.000 0.439 43 P HA 0.582 nan 4.420 nan 0.000 0.306 43 P C -0.429 176.448 177.300 -0.704 0.000 1.309 43 P CA -0.031 62.597 63.100 -0.786 0.000 0.759 43 P CB 0.910 31.770 31.700 -1.400 0.000 1.314 44 F N -4.218 115.702 119.950 -0.051 0.000 2.258 44 F HA -0.176 4.317 4.527 -0.055 0.000 0.438 44 F C 1.415 177.227 175.800 0.021 0.000 0.547 44 F CA 1.007 58.987 58.000 -0.034 0.000 1.725 44 F CB -2.944 35.995 39.000 -0.102 0.000 2.391 44 F HN 0.694 nan 8.300 nan 0.000 0.260 45 G N 1.046 109.982 108.800 0.225 0.000 2.661 45 G HA2 -0.375 3.554 3.960 -0.052 0.000 0.327 45 G HA3 -0.375 3.554 3.960 -0.052 0.000 0.327 45 G C 1.060 176.120 174.900 0.267 0.000 1.320 45 G CA 0.638 45.898 45.100 0.266 0.000 0.997 45 G HN 0.604 nan 8.290 nan 0.000 0.543 46 L N 0.741 122.053 121.223 0.148 0.000 2.549 46 L HA -0.047 4.261 4.340 -0.052 0.000 0.230 46 L C 2.930 179.852 176.870 0.087 0.000 1.162 46 L CA 0.555 55.462 54.840 0.113 0.000 0.834 46 L CB -0.524 41.529 42.059 -0.010 0.000 0.947 46 L HN 0.336 nan 8.230 nan 0.000 0.452 47 V N 0.078 120.049 119.914 0.094 0.000 2.515 47 V HA -0.241 3.848 4.120 -0.052 0.000 0.250 47 V C 2.601 178.697 176.094 0.002 0.000 1.058 47 V CA 1.967 64.304 62.300 0.062 0.000 1.064 47 V CB -0.528 31.342 31.823 0.077 0.000 0.675 47 V HN 0.556 nan 8.190 nan 0.000 0.461 48 R N -0.902 119.566 120.500 -0.053 0.000 2.128 48 R HA 0.044 4.353 4.340 -0.052 0.000 0.211 48 R C 1.809 177.919 176.300 -0.316 0.000 1.067 48 R CA 1.109 57.061 56.100 -0.246 0.000 1.010 48 R CB -0.085 29.949 30.300 -0.443 0.000 0.922 48 R HN 0.390 nan 8.270 nan 0.000 0.457 49 F N -0.431 119.540 119.950 0.035 0.000 2.727 49 F HA 0.439 4.934 4.527 -0.054 0.000 0.302 49 F C 1.683 177.477 175.800 -0.010 0.000 1.097 49 F CA 0.437 58.438 58.000 0.001 0.000 1.330 49 F CB 1.133 40.127 39.000 -0.009 0.000 1.084 49 F HN 0.227 nan 8.300 nan 0.000 0.578 50 G N -0.567 108.334 108.800 0.168 0.000 2.907 50 G HA2 0.124 4.053 3.960 -0.052 0.000 0.200 50 G HA3 0.124 4.053 3.960 -0.052 0.000 0.200 50 G C 0.112 175.107 174.900 0.158 0.000 1.101 50 G CA -0.013 45.174 45.100 0.144 0.000 0.806 50 G HN -0.093 nan 8.290 nan 0.000 0.640 51 V N 3.078 123.077 119.914 0.143 0.000 2.539 51 V HA 0.364 4.452 4.120 -0.052 0.000 0.300 51 V C 1.244 177.441 176.094 0.171 0.000 1.019 51 V CA -0.278 62.123 62.300 0.168 0.000 1.160 51 V CB -0.010 31.885 31.823 0.121 0.000 0.901 51 V HN 0.561 nan 8.190 nan 0.000 0.481 52 A N 9.256 132.189 122.820 0.188 0.000 2.547 52 A HA 0.216 4.505 4.320 -0.052 0.000 0.233 52 A C -0.452 177.141 177.584 0.015 0.000 1.067 52 A CA -0.339 51.770 52.037 0.120 0.000 0.763 52 A CB -0.251 18.649 19.000 -0.166 0.000 1.007 52 A HN 0.758 nan 8.150 nan 0.000 0.506 53 P HA -0.081 nan 4.420 nan 0.000 0.225 53 P C 0.201 177.449 177.300 -0.087 0.000 1.156 53 P CA 1.294 64.362 63.100 -0.055 0.000 0.787 53 P CB -0.036 31.610 31.700 -0.089 0.000 0.802 54 D N -1.672 118.630 120.400 -0.163 0.000 2.395 54 D HA -0.046 4.563 4.640 -0.052 0.000 0.226 54 D C 0.050 176.319 176.300 -0.052 0.000 1.146 54 D CA -0.230 53.691 54.000 -0.131 0.000 0.830 54 D CB -1.397 39.306 40.800 -0.163 0.000 0.958 54 D HN 0.327 nan 8.370 nan 0.000 0.501 55 H N 0.224 119.285 119.070 -0.015 0.000 2.624 55 H HA 0.191 4.716 4.556 -0.052 0.000 0.233 55 H C -1.693 173.624 175.328 -0.019 0.000 1.376 55 H CA -1.543 54.499 56.048 -0.010 0.000 1.137 55 H CB 1.255 31.022 29.762 0.008 0.000 1.867 55 H HN 0.019 nan 8.280 nan 0.000 0.547 56 P HA -0.230 nan 4.420 nan 0.000 0.219 56 P C 1.591 178.887 177.300 -0.005 0.000 1.146 56 P CA 1.202 64.312 63.100 0.017 0.000 0.808 56 P CB 0.460 32.155 31.700 -0.007 0.000 0.779 57 E N 0.438 120.638 120.200 0.001 0.000 2.204 57 E HA -0.090 4.229 4.350 -0.052 0.000 0.195 57 E C 1.878 178.452 176.600 -0.043 0.000 0.990 57 E CA 1.001 57.384 56.400 -0.028 0.000 0.821 57 E CB -1.565 28.118 29.700 -0.027 0.000 0.750 57 E HN 0.112 nan 8.360 nan 0.000 0.477 58 V N 1.574 121.474 119.914 -0.022 0.000 2.548 58 V HA -0.163 3.925 4.120 -0.052 0.000 0.249 58 V C 1.959 178.020 176.094 -0.056 0.000 1.055 58 V CA 1.902 64.184 62.300 -0.030 0.000 1.065 58 V CB -0.469 31.355 31.823 0.002 0.000 0.681 58 V HN 0.252 nan 8.190 nan 0.000 0.462 59 K N 1.410 121.775 120.400 -0.059 0.000 2.569 59 K HA -0.043 4.246 4.320 -0.052 0.000 0.193 59 K C 1.249 177.727 176.600 -0.203 0.000 1.026 59 K CA 0.793 57.005 56.287 -0.124 0.000 1.093 59 K CB -0.493 31.950 32.500 -0.095 0.000 0.849 59 K HN 0.725 nan 8.250 nan 0.000 0.509 60 N N -0.195 118.398 118.700 -0.178 0.000 2.521 60 N HA -0.104 4.605 4.740 -0.052 0.000 0.188 60 N C 1.377 176.689 175.510 -0.330 0.000 1.146 60 N CA 0.312 53.233 53.050 -0.215 0.000 0.893 60 N CB 0.062 38.465 38.487 -0.139 0.000 0.975 60 N HN 0.046 nan 8.380 nan 0.000 0.451 61 V N -1.976 117.670 119.914 -0.446 0.000 2.759 61 V HA -0.070 4.019 4.120 -0.052 0.000 0.256 61 V C 2.022 177.335 176.094 -1.303 0.000 1.080 61 V CA 0.959 62.817 62.300 -0.736 0.000 1.101 61 V CB -0.832 30.569 31.823 -0.705 0.000 0.698 61 V HN 0.327 nan 8.190 nan 0.000 0.477 62 I N 1.313 121.228 120.570 -1.092 0.000 2.248 62 I HA -0.244 3.895 4.170 -0.052 0.000 0.248 62 I C 2.608 178.299 176.117 -0.711 0.000 1.107 62 I CA 1.828 62.436 61.300 -1.153 0.000 1.373 62 I CB -0.626 36.814 38.000 -0.932 0.000 1.055 62 I HN 0.390 nan 8.210 nan 0.000 0.418 63 N N 0.172 118.590 118.700 -0.470 0.000 2.104 63 N HA -0.194 4.514 4.740 -0.052 0.000 0.190 63 N C 2.002 177.372 175.510 -0.234 0.000 1.024 63 N CA 2.158 55.053 53.050 -0.258 0.000 0.853 63 N CB -0.521 37.858 38.487 -0.181 0.000 1.008 63 N HN 0.437 nan 8.380 nan 0.000 0.424 64 T N -0.526 113.833 114.554 -0.324 0.000 2.978 64 T HA -0.004 4.315 4.350 -0.052 0.000 0.262 64 T C 1.755 176.418 174.700 -0.062 0.000 1.063 64 T CA 0.365 62.380 62.100 -0.140 0.000 1.140 64 T CB -0.194 68.665 68.868 -0.015 0.000 0.886 64 T HN -0.072 nan 8.240 nan 0.000 0.470 65 F N 2.584 122.268 119.950 -0.443 0.000 2.065 65 F HA -0.036 4.461 4.527 -0.050 0.000 0.298 65 F C 2.909 178.422 175.800 -0.479 0.000 1.112 65 F CA 1.334 58.872 58.000 -0.770 0.000 1.212 65 F CB -1.788 36.425 39.000 -1.312 0.000 0.975 65 F HN 0.216 nan 8.300 nan 0.000 0.476 66 T N 0.636 115.165 114.554 -0.042 0.000 2.684 66 T HA -0.261 4.058 4.350 -0.052 0.000 0.267 66 T C 1.914 176.647 174.700 0.054 0.000 1.036 66 T CA 1.863 64.051 62.100 0.147 0.000 1.148 66 T CB -0.564 68.461 68.868 0.262 0.000 0.863 66 T HN 0.506 nan 8.240 nan 0.000 0.436 67 Q N 0.483 120.301 119.800 0.030 0.000 2.226 67 Q HA -0.061 4.248 4.340 -0.052 0.000 0.204 67 Q C 2.076 178.090 176.000 0.023 0.000 0.975 67 Q CA 1.413 57.235 55.803 0.031 0.000 0.866 67 Q CB -0.745 28.007 28.738 0.023 0.000 0.915 67 Q HN 0.325 nan 8.270 nan 0.000 0.440 68 T N 1.185 115.766 114.554 0.043 0.000 2.812 68 T HA 0.019 4.338 4.350 -0.052 0.000 0.264 68 T C 1.942 176.649 174.700 0.012 0.000 1.042 68 T CA 1.151 63.297 62.100 0.076 0.000 1.140 68 T CB -0.246 68.749 68.868 0.213 0.000 0.870 68 T HN 0.503 nan 8.240 nan 0.000 0.445 69 A N 1.254 124.032 122.820 -0.071 0.000 2.172 69 A HA 0.006 4.295 4.320 -0.052 0.000 0.216 69 A C 2.155 179.544 177.584 -0.325 0.000 1.154 69 A CA 0.920 52.724 52.037 -0.388 0.000 0.701 69 A CB -0.320 17.891 19.000 -1.314 0.000 0.789 69 A HN 0.375 nan 8.150 nan 0.000 0.465 70 R N -0.229 120.200 120.500 -0.119 0.000 2.334 70 R HA 0.120 4.429 4.340 -0.052 0.000 0.216 70 R C 0.749 177.056 176.300 0.012 0.000 0.905 70 R CA 0.372 56.477 56.100 0.009 0.000 1.064 70 R CB 0.140 30.488 30.300 0.079 0.000 1.046 70 R HN 0.402 nan 8.270 nan 0.000 0.508 71 S N 1.789 117.480 115.700 -0.015 0.000 2.560 71 S HA -0.062 4.377 4.470 -0.052 0.000 0.284 71 S C 1.133 175.733 174.600 0.001 0.000 1.327 71 S CA -0.482 57.712 58.200 -0.009 0.000 1.055 71 S CB 0.784 63.966 63.200 -0.031 0.000 0.868 71 S HN 0.366 nan 8.310 nan 0.000 0.506 72 D N 3.638 124.052 120.400 0.023 0.000 2.392 72 D HA -0.103 4.506 4.640 -0.052 0.000 0.228 72 D C 0.955 177.297 176.300 0.070 0.000 1.003 72 D CA 0.680 54.714 54.000 0.056 0.000 0.917 72 D CB -0.136 40.703 40.800 0.064 0.000 0.890 72 D HN 0.633 nan 8.370 nan 0.000 0.532 73 R N -0.806 119.682 120.500 -0.020 0.000 2.546 73 R HA 0.283 4.592 4.340 -0.052 0.000 0.320 73 R C -0.488 175.470 176.300 -0.570 0.000 1.021 73 R CA -0.322 55.678 56.100 -0.166 0.000 1.088 73 R CB 0.505 30.764 30.300 -0.069 0.000 1.278 73 R HN 0.091 nan 8.270 nan 0.000 0.557 74 C N 0.352 119.466 119.300 -0.309 0.000 2.712 74 C HA 0.881 5.309 4.460 -0.052 0.000 0.308 74 C C -0.995 173.951 174.990 -0.072 0.000 1.201 74 C CA -0.311 58.547 59.018 -0.266 0.000 1.554 74 C CB 1.306 28.958 27.740 -0.146 0.000 2.117 74 C HN 0.455 nan 8.230 nan 0.000 0.480 75 A N 3.786 126.622 122.820 0.026 0.000 2.520 75 A HA 0.762 5.050 4.320 -0.052 0.000 0.298 75 A C -1.439 176.146 177.584 0.003 0.000 1.051 75 A CA -0.352 51.725 52.037 0.066 0.000 0.690 75 A CB 1.027 20.109 19.000 0.136 0.000 1.281 75 A HN 1.110 nan 8.150 nan 0.000 0.402 76 F N 1.510 121.315 119.950 -0.242 0.000 2.421 76 F HA 0.727 5.220 4.527 -0.056 0.000 0.337 76 F C -1.321 174.161 175.800 -0.530 0.000 1.105 76 F CA -0.888 56.978 58.000 -0.222 0.000 1.049 76 F CB 1.205 40.249 39.000 0.074 0.000 1.139 76 F HN 0.463 nan 8.300 nan 0.000 0.479 77 Y N 4.839 124.501 120.300 -1.063 0.000 2.787 77 Y HA 0.422 4.939 4.550 -0.054 0.000 0.352 77 Y C 0.625 175.964 175.900 -0.935 0.000 1.027 77 Y CA -0.886 56.698 58.100 -0.861 0.000 1.219 77 Y CB 1.061 39.004 38.460 -0.862 0.000 1.110 77 Y HN 0.799 nan 8.280 nan 0.000 0.614 78 G N 0.817 108.991 108.800 -1.043 0.000 2.539 78 G HA2 0.201 4.129 3.960 -0.052 0.000 0.258 78 G HA3 0.201 4.129 3.960 -0.052 0.000 0.258 78 G C 0.284 175.136 174.900 -0.079 0.000 1.202 78 G CA -0.284 44.535 45.100 -0.469 0.000 0.851 78 G HN 0.743 nan 8.290 nan 0.000 0.556 79 N N -1.722 116.997 118.700 0.033 0.000 2.754 79 N HA -0.198 4.511 4.740 -0.052 0.000 0.248 79 N C -0.661 174.893 175.510 0.074 0.000 1.093 79 N CA 0.924 54.019 53.050 0.075 0.000 0.699 79 N CB -1.041 37.514 38.487 0.113 0.000 1.016 79 N HN 0.425 nan 8.380 nan 0.000 0.552 80 V N 1.106 121.064 119.914 0.073 0.000 2.340 80 V HA 0.202 4.291 4.120 -0.052 0.000 0.277 80 V C 0.214 176.350 176.094 0.070 0.000 1.017 80 V CA -0.723 61.638 62.300 0.102 0.000 0.820 80 V CB 1.412 33.369 31.823 0.224 0.000 1.028 80 V HN 0.314 nan 8.190 nan 0.000 0.436 81 E N 4.398 124.614 120.200 0.027 0.000 2.003 81 E HA 0.284 4.603 4.350 -0.052 0.000 0.279 81 E C -0.430 176.141 176.600 -0.048 0.000 1.132 81 E CA -0.427 55.968 56.400 -0.009 0.000 0.888 81 E CB 1.026 30.715 29.700 -0.019 0.000 1.056 81 E HN 0.513 nan 8.360 nan 0.000 0.399 82 V N 4.487 124.359 119.914 -0.069 0.000 2.540 82 V HA 0.217 4.305 4.120 -0.052 0.000 0.297 82 V C 1.416 177.420 176.094 -0.150 0.000 1.024 82 V CA 1.288 63.514 62.300 -0.122 0.000 1.105 82 V CB 0.647 32.388 31.823 -0.138 0.000 0.938 82 V HN 1.039 nan 8.190 nan 0.000 0.482 83 G N 4.079 112.802 108.800 -0.129 0.000 2.179 83 G HA2 -0.202 3.727 3.960 -0.052 0.000 0.220 83 G HA3 -0.202 3.727 3.960 -0.052 0.000 0.220 83 G C 0.745 175.588 174.900 -0.095 0.000 0.990 83 G CA 0.487 45.512 45.100 -0.125 0.000 0.646 83 G HN 0.750 nan 8.290 nan 0.000 0.517 84 R N -1.140 119.312 120.500 -0.080 0.000 3.578 84 R HA 0.102 4.411 4.340 -0.052 0.000 0.131 84 R C 0.956 177.225 176.300 -0.051 0.000 0.722 84 R CA 0.758 56.822 56.100 -0.059 0.000 1.328 84 R CB -0.452 29.818 30.300 -0.050 0.000 1.650 84 R HN 0.077 nan 8.270 nan 0.000 0.485 85 D N 0.617 120.988 120.400 -0.049 0.000 2.194 85 D HA 0.045 4.654 4.640 -0.052 0.000 0.204 85 D C 0.256 176.516 176.300 -0.067 0.000 0.964 85 D CA 1.028 55.002 54.000 -0.043 0.000 0.846 85 D CB 0.781 41.569 40.800 -0.020 0.000 0.962 85 D HN 0.021 nan 8.370 nan 0.000 0.490 86 V N 0.426 120.289 119.914 -0.084 0.000 2.891 86 V HA 0.381 4.470 4.120 -0.052 0.000 0.304 86 V C -0.632 175.399 176.094 -0.105 0.000 1.171 86 V CA -0.540 61.695 62.300 -0.107 0.000 0.943 86 V CB 1.930 33.660 31.823 -0.154 0.000 1.037 86 V HN 0.173 nan 8.190 nan 0.000 0.427 87 T N 2.908 117.414 114.554 -0.081 0.000 2.816 87 T HA 0.439 4.758 4.350 -0.052 0.000 0.282 87 T C 1.105 175.762 174.700 -0.071 0.000 0.993 87 T CA 0.190 62.248 62.100 -0.070 0.000 0.994 87 T CB 1.502 70.344 68.868 -0.042 0.000 1.025 87 T HN 0.645 nan 8.240 nan 0.000 0.529 88 V N 1.117 120.995 119.914 -0.060 0.000 2.427 88 V HA -0.114 3.975 4.120 -0.052 0.000 0.248 88 V C 2.986 179.073 176.094 -0.012 0.000 1.051 88 V CA 1.900 64.176 62.300 -0.041 0.000 1.048 88 V CB -1.093 30.717 31.823 -0.022 0.000 0.666 88 V HN 0.932 nan 8.190 nan 0.000 0.456 89 Q N 0.597 120.393 119.800 -0.008 0.000 2.181 89 Q HA -0.224 4.085 4.340 -0.052 0.000 0.205 89 Q C 2.064 178.075 176.000 0.019 0.000 0.980 89 Q CA 1.966 57.771 55.803 0.004 0.000 0.862 89 Q CB -0.258 28.480 28.738 0.000 0.000 0.905 89 Q HN 0.727 nan 8.270 nan 0.000 0.429 90 E N -0.458 119.760 120.200 0.031 0.000 2.072 90 E HA -0.147 4.171 4.350 -0.052 0.000 0.191 90 E C 2.038 178.706 176.600 0.114 0.000 0.985 90 E CA 1.128 57.589 56.400 0.101 0.000 0.801 90 E CB -0.162 29.598 29.700 0.101 0.000 0.750 90 E HN 0.354 nan 8.360 nan 0.000 0.452 91 L N 1.124 122.380 121.223 0.055 0.000 2.012 91 L HA -0.264 4.045 4.340 -0.052 0.000 0.210 91 L C 2.627 179.601 176.870 0.174 0.000 1.073 91 L CA 1.406 56.318 54.840 0.120 0.000 0.748 91 L CB -0.475 41.560 42.059 -0.040 0.000 0.891 91 L HN 0.185 nan 8.230 nan 0.000 0.431 92 Q N -0.247 119.602 119.800 0.081 0.000 2.096 92 Q HA -0.224 4.085 4.340 -0.052 0.000 0.204 92 Q C 1.692 177.702 176.000 0.016 0.000 0.982 92 Q CA 1.632 57.474 55.803 0.065 0.000 0.850 92 Q CB -0.242 28.518 28.738 0.036 0.000 0.901 92 Q HN 0.554 nan 8.270 nan 0.000 0.422 93 D N 0.450 120.826 120.400 -0.041 0.000 2.224 93 D HA -0.056 4.553 4.640 -0.052 0.000 0.205 93 D C 1.678 177.820 176.300 -0.265 0.000 0.965 93 D CA 1.121 55.029 54.000 -0.153 0.000 0.852 93 D CB -0.036 40.647 40.800 -0.196 0.000 0.947 93 D HN 0.261 nan 8.370 nan 0.000 0.494 94 A N -0.420 122.263 122.820 -0.228 0.000 2.016 94 A HA -0.016 4.273 4.320 -0.052 0.000 0.217 94 A C 0.416 177.715 177.584 -0.475 0.000 1.162 94 A CA 0.758 52.577 52.037 -0.364 0.000 0.662 94 A CB -0.108 18.768 19.000 -0.207 0.000 0.812 94 A HN 0.127 nan 8.150 nan 0.000 0.450 95 Y N -2.682 117.547 120.300 -0.118 0.000 2.598 95 Y HA 0.492 5.014 4.550 -0.046 0.000 0.340 95 Y C 1.093 176.909 175.900 -0.140 0.000 1.038 95 Y CA -0.727 57.314 58.100 -0.098 0.000 1.100 95 Y CB 1.083 39.556 38.460 0.021 0.000 1.281 95 Y HN 0.218 nan 8.280 nan 0.000 0.488 96 H N 0.256 119.439 119.070 0.188 0.000 2.502 96 H HA 0.452 4.976 4.556 -0.054 0.000 0.283 96 H C -0.075 175.340 175.328 0.146 0.000 1.015 96 H CA 0.856 56.975 56.048 0.119 0.000 1.298 96 H CB 0.364 30.171 29.762 0.076 0.000 1.411 96 H HN 0.518 nan 8.280 nan 0.000 0.556 97 A N 0.246 123.233 122.820 0.278 0.000 2.574 97 A HA 0.594 4.883 4.320 -0.052 0.000 0.297 97 A C -1.514 176.170 177.584 0.167 0.000 1.062 97 A CA -0.583 51.597 52.037 0.238 0.000 0.686 97 A CB 1.510 20.608 19.000 0.162 0.000 1.285 97 A HN 0.000 nan 8.150 nan 0.000 0.403 98 V N 1.864 121.899 119.914 0.201 0.000 2.577 98 V HA 0.477 4.566 4.120 -0.052 0.000 0.303 98 V C -0.671 175.523 176.094 0.167 0.000 1.042 98 V CA -0.540 61.822 62.300 0.103 0.000 0.872 98 V CB 1.838 33.705 31.823 0.073 0.000 0.998 98 V HN 0.746 nan 8.190 nan 0.000 0.423 99 V N 6.225 126.201 119.914 0.103 0.000 2.328 99 V HA 0.407 4.496 4.120 -0.052 0.000 0.278 99 V C 0.043 176.208 176.094 0.119 0.000 1.021 99 V CA -0.507 61.873 62.300 0.134 0.000 0.838 99 V CB 1.370 33.246 31.823 0.088 0.000 0.999 99 V HN 0.625 nan 8.190 nan 0.000 0.447 100 L N 5.124 126.433 121.223 0.142 0.000 2.315 100 L HA 0.366 4.675 4.340 -0.052 0.000 0.283 100 L C 0.542 177.449 176.870 0.061 0.000 1.089 100 L CA 0.216 55.158 54.840 0.170 0.000 0.833 100 L CB 1.078 43.262 42.059 0.209 0.000 1.170 100 L HN 0.866 nan 8.230 nan 0.000 0.442 101 S N 0.734 116.475 115.700 0.069 0.000 2.694 101 S HA 0.105 4.544 4.470 -0.052 0.000 0.232 101 S C -0.036 174.578 174.600 0.024 0.000 1.017 101 S CA -0.679 57.518 58.200 -0.005 0.000 1.139 101 S CB -0.282 62.936 63.200 0.029 0.000 1.247 101 S HN 0.593 nan 8.310 nan 0.000 0.452 102 Y N 0.505 120.852 120.300 0.079 0.000 2.645 102 Y HA 0.627 5.149 4.550 -0.048 0.000 0.307 102 Y C 0.985 176.943 175.900 0.097 0.000 1.151 102 Y CA -0.684 57.459 58.100 0.072 0.000 1.291 102 Y CB -0.805 37.690 38.460 0.059 0.000 1.135 102 Y HN 0.595 nan 8.280 nan 0.000 0.523 103 G N 1.172 109.983 108.800 0.018 0.000 2.601 103 G HA2 -0.014 3.915 3.960 -0.052 0.000 0.252 103 G HA3 -0.014 3.915 3.960 -0.052 0.000 0.252 103 G C -0.252 174.799 174.900 0.252 0.000 1.294 103 G CA -0.061 45.125 45.100 0.143 0.000 0.912 103 G HN 1.339 nan 8.290 nan 0.000 0.574 104 A N -0.978 122.101 122.820 0.432 0.000 2.893 104 A HA 0.719 5.008 4.320 -0.052 0.000 0.333 104 A C 0.714 178.503 177.584 0.341 0.000 1.152 104 A CA 1.078 53.359 52.037 0.406 0.000 0.782 104 A CB 0.913 20.186 19.000 0.456 0.000 1.108 104 A HN 0.843 nan 8.150 nan 0.000 0.469 105 E N 1.197 121.548 120.200 0.253 0.000 2.077 105 E HA -0.141 4.178 4.350 -0.052 0.000 0.193 105 E C 0.033 176.716 176.600 0.139 0.000 0.989 105 E CA 1.016 57.514 56.400 0.163 0.000 0.800 105 E CB 0.127 29.904 29.700 0.129 0.000 0.746 105 E HN 0.757 nan 8.360 nan 0.000 0.452 106 D N -0.068 120.422 120.400 0.151 0.000 2.393 106 D HA 0.036 4.645 4.640 -0.052 0.000 0.246 106 D C 0.197 176.614 176.300 0.196 0.000 1.275 106 D CA 0.299 54.377 54.000 0.130 0.000 0.979 106 D CB 0.376 41.206 40.800 0.050 0.000 1.101 106 D HN 0.314 nan 8.370 nan 0.000 0.505 107 H N -2.071 117.074 119.070 0.126 0.000 2.679 107 H HA 0.374 4.899 4.556 -0.052 0.000 0.367 107 H C -0.836 174.590 175.328 0.164 0.000 1.162 107 H CA -0.834 55.334 56.048 0.199 0.000 1.181 107 H CB 0.853 30.713 29.762 0.163 0.000 1.693 107 H HN 0.204 nan 8.280 nan 0.000 0.538 108 Q N 1.373 121.251 119.800 0.130 0.000 2.279 108 Q HA 0.489 4.797 4.340 -0.052 0.000 0.256 108 Q C 0.036 176.054 176.000 0.030 0.000 0.937 108 Q CA -0.738 55.071 55.803 0.010 0.000 0.933 108 Q CB 1.694 30.460 28.738 0.047 0.000 1.189 108 Q HN 0.696 nan 8.270 nan 0.000 0.417 109 A N 2.309 125.089 122.820 -0.068 0.000 2.448 109 A HA 0.018 4.307 4.320 -0.052 0.000 0.239 109 A C 0.822 178.450 177.584 0.072 0.000 1.080 109 A CA -0.355 51.703 52.037 0.036 0.000 0.779 109 A CB 0.268 19.266 19.000 -0.003 0.000 1.026 109 A HN 0.756 nan 8.150 nan 0.000 0.499 110 L N 0.297 121.575 121.223 0.091 0.000 2.093 110 L HA -0.032 4.277 4.340 -0.052 0.000 0.208 110 L C 0.716 177.608 176.870 0.037 0.000 1.085 110 L CA 2.131 57.008 54.840 0.063 0.000 0.755 110 L CB -1.156 40.938 42.059 0.058 0.000 0.904 110 L HN 0.870 nan 8.230 nan 0.000 0.435 111 D N -0.810 119.608 120.400 0.031 0.000 2.907 111 D HA -0.183 4.426 4.640 -0.052 0.000 0.226 111 D C -0.154 176.155 176.300 0.014 0.000 1.141 111 D CA 1.129 55.141 54.000 0.018 0.000 0.779 111 D CB -1.190 39.618 40.800 0.014 0.000 1.095 111 D HN 0.477 nan 8.370 nan 0.000 0.430 112 I N -4.017 116.561 120.570 0.014 0.000 2.646 112 I HA 0.673 4.812 4.170 -0.052 0.000 0.299 112 I C -2.461 173.659 176.117 0.005 0.000 1.036 112 I CA -2.460 58.845 61.300 0.009 0.000 1.074 112 I CB 2.344 40.349 38.000 0.010 0.000 1.258 112 I HN -0.343 nan 8.210 nan 0.000 0.430 113 P HA 0.122 nan 4.420 nan 0.000 0.264 113 P C 0.774 178.071 177.300 -0.005 0.000 1.193 113 P CA 0.941 64.040 63.100 -0.002 0.000 0.763 113 P CB 0.761 32.460 31.700 -0.002 0.000 0.810 114 G N 3.143 111.937 108.800 -0.009 0.000 2.175 114 G HA2 -0.270 3.659 3.960 -0.052 0.000 0.244 114 G HA3 -0.270 3.659 3.960 -0.052 0.000 0.244 114 G C 0.795 175.680 174.900 -0.024 0.000 0.982 114 G CA 0.384 45.474 45.100 -0.016 0.000 0.641 114 G HN 0.629 nan 8.290 nan 0.000 0.527 115 E N 0.896 121.086 120.200 -0.017 0.000 2.463 115 E HA -0.069 4.250 4.350 -0.052 0.000 0.201 115 E C 1.888 178.463 176.600 -0.042 0.000 1.045 115 E CA 1.260 57.647 56.400 -0.020 0.000 0.872 115 E CB -0.228 29.475 29.700 0.005 0.000 0.797 115 E HN 0.689 nan 8.360 nan 0.000 0.538 116 E N 1.537 121.711 120.200 -0.043 0.000 2.250 116 E HA -0.016 4.303 4.350 -0.052 0.000 0.192 116 E C 0.861 177.410 176.600 -0.085 0.000 0.986 116 E CA -0.107 56.260 56.400 -0.055 0.000 0.849 116 E CB -0.321 29.359 29.700 -0.033 0.000 0.797 116 E HN 0.281 nan 8.360 nan 0.000 0.482 117 L N 3.109 124.284 121.223 -0.079 0.000 2.573 117 L HA 0.019 4.328 4.340 -0.052 0.000 0.290 117 L C -2.043 174.742 176.870 -0.143 0.000 1.247 117 L CA -1.236 53.553 54.840 -0.085 0.000 0.876 117 L CB -0.242 41.779 42.059 -0.063 0.000 1.123 117 L HN -0.075 nan 8.230 nan 0.000 0.505 118 P HA 0.073 nan 4.420 nan 0.000 0.263 118 P C 0.654 177.850 177.300 -0.173 0.000 1.195 118 P CA 0.700 63.705 63.100 -0.158 0.000 0.762 118 P CB 0.822 32.481 31.700 -0.069 0.000 0.799 119 G N 1.433 110.028 108.800 -0.343 0.000 2.211 119 G HA2 -0.166 3.763 3.960 -0.052 0.000 0.201 119 G HA3 -0.166 3.763 3.960 -0.052 0.000 0.201 119 G C -0.179 174.520 174.900 -0.334 0.000 0.997 119 G CA -0.409 44.585 45.100 -0.177 0.000 0.652 119 G HN 0.511 nan 8.290 nan 0.000 0.500 120 V N 2.039 121.619 119.914 -0.556 0.000 2.364 120 V HA 0.750 4.839 4.120 -0.052 0.000 0.272 120 V C -0.232 175.508 176.094 -0.591 0.000 1.036 120 V CA -0.193 61.886 62.300 -0.368 0.000 0.880 120 V CB 0.497 32.199 31.823 -0.202 0.000 0.991 120 V HN 0.240 nan 8.190 nan 0.000 0.460 121 F N 1.899 121.837 119.950 -0.019 0.000 2.620 121 F HA 0.581 5.077 4.527 -0.052 0.000 0.320 121 F C 0.491 176.268 175.800 -0.039 0.000 1.069 121 F CA -0.838 57.147 58.000 -0.026 0.000 0.953 121 F CB 2.005 41.009 39.000 0.006 0.000 1.322 121 F HN 0.390 nan 8.300 nan 0.000 0.479 122 S N 0.901 116.661 115.700 0.099 0.000 2.537 122 S HA 0.545 4.984 4.470 -0.052 0.000 0.275 122 S C 0.827 175.485 174.600 0.098 0.000 1.272 122 S CA -0.192 57.998 58.200 -0.017 0.000 1.050 122 S CB 1.409 64.357 63.200 -0.421 0.000 0.961 122 S HN 0.905 nan 8.310 nan 0.000 0.496 123 A N 4.068 126.971 122.820 0.139 0.000 1.892 123 A HA -0.179 4.110 4.320 -0.052 0.000 0.218 123 A C 2.243 179.935 177.584 0.181 0.000 1.188 123 A CA 1.937 54.079 52.037 0.176 0.000 0.631 123 A CB -0.971 18.144 19.000 0.192 0.000 0.822 123 A HN 0.996 nan 8.150 nan 0.000 0.447 124 R N -0.505 120.072 120.500 0.130 0.000 2.127 124 R HA -0.123 4.186 4.340 -0.052 0.000 0.238 124 R C 2.148 178.435 176.300 -0.022 0.000 1.134 124 R CA 1.549 57.651 56.100 0.002 0.000 0.975 124 R CB -0.375 29.771 30.300 -0.256 0.000 0.865 124 R HN 0.478 nan 8.270 nan 0.000 0.447 125 A N -0.221 122.596 122.820 -0.005 0.000 1.930 125 A HA -0.107 4.182 4.320 -0.052 0.000 0.215 125 A C 1.920 179.526 177.584 0.037 0.000 1.176 125 A CA 0.810 52.848 52.037 0.001 0.000 0.632 125 A CB -0.630 18.374 19.000 0.008 0.000 0.819 125 A HN 0.508 nan 8.150 nan 0.000 0.445 126 F N 0.683 120.590 119.950 -0.071 0.000 2.216 126 F HA -0.136 4.359 4.527 -0.053 0.000 0.300 126 F C 2.024 177.764 175.800 -0.099 0.000 1.085 126 F CA 1.775 59.739 58.000 -0.060 0.000 1.326 126 F CB 0.037 39.007 39.000 -0.049 0.000 1.027 126 F HN 0.032 nan 8.300 nan 0.000 0.497 127 V N -0.081 119.718 119.914 -0.191 0.000 2.548 127 V HA -0.131 3.958 4.120 -0.052 0.000 0.249 127 V C 2.662 178.355 176.094 -0.669 0.000 1.055 127 V CA 1.661 63.437 62.300 -0.873 0.000 1.065 127 V CB -1.355 30.274 31.823 -0.323 0.000 0.681 127 V HN 0.508 nan 8.190 nan 0.000 0.462 128 G N -1.089 107.563 108.800 -0.247 0.000 2.403 128 G HA2 -0.284 3.645 3.960 -0.052 0.000 0.216 128 G HA3 -0.284 3.645 3.960 -0.052 0.000 0.216 128 G C 1.287 176.143 174.900 -0.072 0.000 1.154 128 G CA 0.617 45.654 45.100 -0.106 0.000 0.784 128 G HN 0.613 nan 8.290 nan 0.000 0.538 129 W N 2.211 123.333 121.300 -0.297 0.000 2.315 129 W HA -0.223 4.406 4.660 -0.053 0.000 0.323 129 W C 2.429 178.835 176.519 -0.188 0.000 1.233 129 W CA 2.089 59.277 57.345 -0.263 0.000 1.267 129 W CB -0.825 28.398 29.460 -0.395 0.000 1.160 129 W HN 0.389 nan 8.180 nan 0.000 0.474 130 Y N -0.469 119.562 120.300 -0.449 0.000 2.439 130 Y HA 0.116 4.635 4.550 -0.052 0.000 0.292 130 Y C 1.694 177.412 175.900 -0.302 0.000 1.130 130 Y CA 1.431 59.152 58.100 -0.632 0.000 1.254 130 Y CB -1.678 36.471 38.460 -0.520 0.000 1.000 130 Y HN -0.072 nan 8.280 nan 0.000 0.554 131 N N 0.547 119.181 118.700 -0.110 0.000 2.398 131 N HA 0.120 4.829 4.740 -0.052 0.000 0.188 131 N C 1.316 176.883 175.510 0.095 0.000 1.122 131 N CA 0.937 54.007 53.050 0.034 0.000 0.866 131 N CB 0.208 38.724 38.487 0.048 0.000 0.970 131 N HN 0.639 nan 8.380 nan 0.000 0.462 132 G N 0.773 109.604 108.800 0.051 0.000 2.149 132 G HA2 -0.264 3.664 3.960 -0.052 0.000 0.235 132 G HA3 -0.264 3.664 3.960 -0.052 0.000 0.235 132 G C -0.191 174.874 174.900 0.274 0.000 1.018 132 G CA -0.028 45.137 45.100 0.109 0.000 0.728 132 G HN 0.329 nan 8.290 nan 0.000 0.508 133 L N 0.593 121.941 121.223 0.208 0.000 2.369 133 L HA 0.545 4.854 4.340 -0.052 0.000 0.279 133 L C -0.231 176.600 176.870 -0.065 0.000 1.108 133 L CA -1.559 53.222 54.840 -0.099 0.000 0.852 133 L CB 0.980 42.820 42.059 -0.365 0.000 1.169 133 L HN -0.080 nan 8.230 nan 0.000 0.452 134 P HA -0.269 nan 4.420 nan 0.000 0.216 134 P C 0.939 178.226 177.300 -0.021 0.000 1.157 134 P CA 1.897 64.990 63.100 -0.012 0.000 0.880 134 P CB 0.021 31.719 31.700 -0.003 0.000 0.791 135 E N -0.532 119.632 120.200 -0.059 0.000 2.401 135 E HA -0.180 4.139 4.350 -0.052 0.000 0.199 135 E C 0.763 177.364 176.600 0.001 0.000 1.023 135 E CA 1.215 57.598 56.400 -0.028 0.000 0.859 135 E CB -0.950 28.723 29.700 -0.044 0.000 0.780 135 E HN 0.359 nan 8.360 nan 0.000 0.523 136 N N 0.368 119.074 118.700 0.010 0.000 2.205 136 N HA 0.061 4.769 4.740 -0.052 0.000 0.201 136 N C 1.357 176.940 175.510 0.121 0.000 1.128 136 N CA -0.028 53.056 53.050 0.056 0.000 0.867 136 N CB 0.285 38.803 38.487 0.051 0.000 0.996 136 N HN 0.164 nan 8.380 nan 0.000 0.503 137 R N 1.640 122.196 120.500 0.093 0.000 2.119 137 R HA -0.138 4.170 4.340 -0.052 0.000 0.246 137 R C 0.141 176.534 176.300 0.156 0.000 1.146 137 R CA 1.451 57.621 56.100 0.117 0.000 0.962 137 R CB -0.021 30.318 30.300 0.065 0.000 0.863 137 R HN 0.108 nan 8.270 nan 0.000 0.442 138 E N 0.951 121.215 120.200 0.107 0.000 2.349 138 E HA 0.002 4.321 4.350 -0.052 0.000 0.201 138 E C 0.973 177.611 176.600 0.063 0.000 1.087 138 E CA -0.127 56.327 56.400 0.091 0.000 1.128 138 E CB 0.557 30.294 29.700 0.063 0.000 1.188 138 E HN 0.303 nan 8.360 nan 0.000 0.445 139 L N 1.129 122.377 121.223 0.041 0.000 2.275 139 L HA 0.085 4.394 4.340 -0.052 0.000 0.215 139 L C 0.740 177.481 176.870 -0.214 0.000 1.119 139 L CA 0.989 55.774 54.840 -0.091 0.000 0.790 139 L CB -0.454 41.470 42.059 -0.226 0.000 0.919 139 L HN 0.181 nan 8.230 nan 0.000 0.443 140 A N 0.326 123.008 122.820 -0.230 0.000 1.804 140 A HA -0.170 4.119 4.320 -0.052 0.000 0.242 140 A C -1.906 175.526 177.584 -0.254 0.000 1.229 140 A CA 0.249 52.168 52.037 -0.197 0.000 0.751 140 A CB -2.101 16.889 19.000 -0.016 0.000 1.169 140 A HN 0.450 nan 8.150 nan 0.000 0.290 141 P HA 0.316 nan 4.420 nan 0.000 0.275 141 P C -0.291 176.921 177.300 -0.147 0.000 1.227 141 P CA -0.303 62.535 63.100 -0.436 0.000 0.781 141 P CB 0.697 31.878 31.700 -0.865 0.000 0.906 142 D N 2.772 123.192 120.400 0.034 0.000 2.483 142 D HA 0.073 4.682 4.640 -0.052 0.000 0.220 142 D C 0.536 176.866 176.300 0.049 0.000 1.173 142 D CA -0.013 54.015 54.000 0.047 0.000 0.964 142 D CB -0.160 40.683 40.800 0.072 0.000 1.046 142 D HN 0.266 nan 8.370 nan 0.000 0.517 143 L N 2.390 123.634 121.223 0.035 0.000 2.682 143 L HA 0.014 4.323 4.340 -0.052 0.000 0.240 143 L C 1.823 178.723 176.870 0.051 0.000 1.178 143 L CA 0.032 54.905 54.840 0.055 0.000 0.970 143 L CB -0.466 41.642 42.059 0.081 0.000 1.179 143 L HN 0.280 nan 8.230 nan 0.000 0.435 144 S N -1.428 114.299 115.700 0.045 0.000 2.528 144 S HA -0.037 4.402 4.470 -0.052 0.000 0.219 144 S C 1.129 175.750 174.600 0.036 0.000 0.985 144 S CA -0.425 57.798 58.200 0.039 0.000 0.914 144 S CB -0.679 62.542 63.200 0.035 0.000 0.776 144 S HN 0.555 nan 8.310 nan 0.000 0.526 145 C N 2.075 121.400 119.300 0.040 0.000 2.470 145 C HA 0.690 5.119 4.460 -0.052 0.000 0.350 145 C C 1.230 176.241 174.990 0.036 0.000 1.341 145 C CA -0.163 58.879 59.018 0.039 0.000 2.440 145 C CB 0.436 28.203 27.740 0.045 0.000 2.295 145 C HN 0.569 nan 8.230 nan 0.000 0.645 146 D N -1.562 118.860 120.400 0.036 0.000 2.398 146 D HA 0.206 4.815 4.640 -0.052 0.000 0.210 146 D C 0.208 176.525 176.300 0.027 0.000 1.094 146 D CA 0.068 54.085 54.000 0.029 0.000 0.839 146 D CB -0.008 40.809 40.800 0.027 0.000 0.963 146 D HN 0.616 nan 8.370 nan 0.000 0.506 147 T N -0.114 114.466 114.554 0.043 0.000 2.909 147 T HA 0.749 5.068 4.350 -0.052 0.000 0.299 147 T C -1.342 173.393 174.700 0.060 0.000 1.073 147 T CA -0.749 61.382 62.100 0.052 0.000 0.999 147 T CB 1.975 70.912 68.868 0.116 0.000 1.098 147 T HN 0.168 nan 8.240 nan 0.000 0.477 148 A N 2.033 124.881 122.820 0.047 0.000 2.356 148 A HA 0.818 5.107 4.320 -0.052 0.000 0.310 148 A C -0.944 176.698 177.584 0.097 0.000 1.075 148 A CA -0.596 51.468 52.037 0.044 0.000 0.746 148 A CB 1.250 20.238 19.000 -0.021 0.000 1.221 148 A HN 0.646 nan 8.150 nan 0.000 0.443 149 V N 3.694 123.673 119.914 0.108 0.000 2.459 149 V HA 0.448 4.537 4.120 -0.052 0.000 0.295 149 V C -0.419 175.725 176.094 0.083 0.000 1.029 149 V CA -0.247 62.140 62.300 0.146 0.000 0.874 149 V CB 1.448 33.359 31.823 0.146 0.000 0.985 149 V HN 0.736 nan 8.190 nan 0.000 0.438 150 I N 5.948 126.572 120.570 0.091 0.000 2.406 150 I HA 0.437 4.576 4.170 -0.052 0.000 0.290 150 I C -0.674 175.483 176.117 0.067 0.000 0.999 150 I CA -0.525 60.812 61.300 0.061 0.000 1.124 150 I CB 1.698 39.729 38.000 0.050 0.000 1.289 150 I HN 0.338 nan 8.210 nan 0.000 0.441 151 L N 6.093 127.351 121.223 0.058 0.000 2.276 151 L HA 0.766 5.075 4.340 -0.052 0.000 0.286 151 L C 0.503 177.403 176.870 0.049 0.000 1.061 151 L CA -0.328 54.539 54.840 0.046 0.000 0.807 151 L CB 1.098 43.182 42.059 0.042 0.000 1.177 151 L HN 0.889 nan 8.230 nan 0.000 0.429 152 G N 2.761 111.582 108.800 0.035 0.000 3.233 152 G HA2 -0.127 3.802 3.960 -0.052 0.000 0.686 152 G HA3 -0.127 3.802 3.960 -0.052 0.000 0.686 152 G C -0.756 174.187 174.900 0.071 0.000 1.153 152 G CA -0.862 44.259 45.100 0.034 0.000 0.853 152 G HN 0.579 nan 8.290 nan 0.000 0.582 153 Q N 0.972 120.810 119.800 0.062 0.000 3.008 153 Q HA 0.510 4.819 4.340 -0.052 0.000 0.307 153 Q C 0.939 177.051 176.000 0.186 0.000 1.273 153 Q CA 0.227 56.129 55.803 0.165 0.000 1.091 153 Q CB 1.076 29.854 28.738 0.068 0.000 1.393 153 Q HN 0.943 nan 8.270 nan 0.000 0.521 154 G N -0.010 108.932 108.800 0.237 0.000 3.013 154 G HA2 0.141 4.070 3.960 -0.052 0.000 0.278 154 G HA3 0.141 4.070 3.960 -0.052 0.000 0.278 154 G C 0.340 175.418 174.900 0.296 0.000 1.353 154 G CA -0.565 44.672 45.100 0.229 0.000 1.043 154 G HN 0.206 nan 8.290 nan 0.000 0.523 155 N N -0.841 118.004 118.700 0.242 0.000 2.223 155 N HA -0.133 4.576 4.740 -0.052 0.000 0.185 155 N C 2.386 178.004 175.510 0.180 0.000 1.016 155 N CA 0.837 54.007 53.050 0.199 0.000 0.863 155 N CB -0.227 38.373 38.487 0.188 0.000 0.983 155 N HN 0.199 nan 8.380 nan 0.000 0.429 156 V N 1.415 121.448 119.914 0.198 0.000 2.295 156 V HA -0.226 3.863 4.120 -0.052 0.000 0.246 156 V C 2.416 178.618 176.094 0.180 0.000 1.049 156 V CA 1.835 64.271 62.300 0.226 0.000 1.024 156 V CB -1.061 30.937 31.823 0.292 0.000 0.648 156 V HN 0.304 nan 8.190 nan 0.000 0.447 157 A N -0.278 122.632 122.820 0.150 0.000 1.892 157 A HA -0.215 4.074 4.320 -0.052 0.000 0.218 157 A C 2.252 179.861 177.584 0.042 0.000 1.188 157 A CA 2.076 54.176 52.037 0.105 0.000 0.631 157 A CB -0.629 18.446 19.000 0.125 0.000 0.822 157 A HN 0.493 nan 8.150 nan 0.000 0.447 158 L N -0.755 120.477 121.223 0.015 0.000 2.012 158 L HA -0.223 4.086 4.340 -0.052 0.000 0.210 158 L C 2.299 179.128 176.870 -0.069 0.000 1.073 158 L CA 1.707 56.472 54.840 -0.124 0.000 0.748 158 L CB -0.776 41.167 42.059 -0.193 0.000 0.891 158 L HN 0.342 nan 8.230 nan 0.000 0.431 159 D N -0.252 120.179 120.400 0.051 0.000 2.092 159 D HA -0.180 4.429 4.640 -0.052 0.000 0.193 159 D C 2.184 178.548 176.300 0.106 0.000 0.994 159 D CA 1.877 55.928 54.000 0.086 0.000 0.828 159 D CB -0.323 40.594 40.800 0.195 0.000 0.963 159 D HN 0.322 nan 8.370 nan 0.000 0.450 160 V N -0.854 119.161 119.914 0.169 0.000 2.515 160 V HA -0.070 4.019 4.120 -0.052 0.000 0.250 160 V C 2.230 178.346 176.094 0.037 0.000 1.058 160 V CA 1.703 64.128 62.300 0.207 0.000 1.064 160 V CB -0.951 30.958 31.823 0.142 0.000 0.675 160 V HN 0.127 nan 8.190 nan 0.000 0.461 161 A N 0.716 123.508 122.820 -0.045 0.000 1.865 161 A HA -0.240 4.049 4.320 -0.052 0.000 0.217 161 A C 2.502 179.999 177.584 -0.144 0.000 1.191 161 A CA 2.306 54.275 52.037 -0.113 0.000 0.623 161 A CB -0.793 18.101 19.000 -0.177 0.000 0.826 161 A HN 0.572 nan 8.150 nan 0.000 0.444 162 R N -0.995 119.397 120.500 -0.180 0.000 2.096 162 R HA -0.160 4.149 4.340 -0.052 0.000 0.240 162 R C 1.847 178.064 176.300 -0.139 0.000 1.139 162 R CA 1.921 57.907 56.100 -0.190 0.000 0.952 162 R CB -0.390 29.798 30.300 -0.187 0.000 0.854 162 R HN 0.481 nan 8.270 nan 0.000 0.436 163 I N 0.374 120.875 120.570 -0.115 0.000 2.546 163 I HA -0.193 3.946 4.170 -0.052 0.000 0.255 163 I C 1.789 177.894 176.117 -0.019 0.000 1.163 163 I CA 1.035 62.254 61.300 -0.134 0.000 1.457 163 I CB 0.029 37.836 38.000 -0.322 0.000 1.092 163 I HN 0.176 nan 8.210 nan 0.000 0.434 164 L N -0.888 120.355 121.223 0.033 0.000 2.395 164 L HA -0.053 4.256 4.340 -0.052 0.000 0.218 164 L C 1.773 178.642 176.870 -0.002 0.000 1.130 164 L CA 0.804 55.679 54.840 0.058 0.000 0.826 164 L CB -0.136 41.939 42.059 0.025 0.000 0.941 164 L HN 0.219 nan 8.230 nan 0.000 0.451 165 L N -2.268 118.927 121.223 -0.046 0.000 2.672 165 L HA 0.163 4.472 4.340 -0.052 0.000 0.236 165 L C 0.758 177.580 176.870 -0.079 0.000 1.092 165 L CA -0.145 54.661 54.840 -0.057 0.000 0.887 165 L CB 0.105 42.129 42.059 -0.059 0.000 1.168 165 L HN -0.044 nan 8.230 nan 0.000 0.502 166 T N 2.640 117.136 114.554 -0.096 0.000 2.928 166 T HA 0.093 4.412 4.350 -0.052 0.000 0.305 166 T C -2.323 172.285 174.700 -0.153 0.000 1.035 166 T CA -0.577 61.453 62.100 -0.117 0.000 1.145 166 T CB 0.434 69.240 68.868 -0.102 0.000 0.963 166 T HN -0.098 nan 8.240 nan 0.000 0.545 167 P HA 0.160 nan 4.420 nan 0.000 0.266 167 P C -1.905 175.262 177.300 -0.222 0.000 1.215 167 P CA -1.391 61.535 63.100 -0.291 0.000 0.763 167 P CB 0.214 31.599 31.700 -0.524 0.000 0.806 168 P HA -0.247 nan 4.420 nan 0.000 0.218 168 P C 0.690 177.970 177.300 -0.034 0.000 1.150 168 P CA 1.574 64.634 63.100 -0.066 0.000 0.841 168 P CB -0.045 31.629 31.700 -0.043 0.000 0.784 169 D N -2.531 117.862 120.400 -0.011 0.000 2.219 169 D HA -0.143 4.466 4.640 -0.052 0.000 0.205 169 D C 1.561 177.968 176.300 0.178 0.000 0.970 169 D CA 1.094 55.139 54.000 0.075 0.000 0.851 169 D CB -0.772 40.086 40.800 0.096 0.000 0.943 169 D HN 0.338 nan 8.370 nan 0.000 0.488 170 H N -0.617 118.428 119.070 -0.042 0.000 2.524 170 H HA 0.077 4.602 4.556 -0.052 0.000 0.282 170 H C 1.559 176.850 175.328 -0.061 0.000 1.016 170 H CA 0.284 56.304 56.048 -0.047 0.000 1.270 170 H CB 0.052 29.788 29.762 -0.044 0.000 1.394 170 H HN 0.075 nan 8.280 nan 0.000 0.568 171 L N 0.068 121.316 121.223 0.042 0.000 2.416 171 L HA 0.047 4.356 4.340 -0.052 0.000 0.216 171 L C 2.304 179.148 176.870 -0.044 0.000 1.098 171 L CA 0.815 55.634 54.840 -0.035 0.000 0.840 171 L CB -0.531 41.480 42.059 -0.081 0.000 0.981 171 L HN 0.234 nan 8.230 nan 0.000 0.462 172 E N 0.132 120.318 120.200 -0.023 0.000 2.169 172 E HA -0.260 4.058 4.350 -0.052 0.000 0.202 172 E C 1.078 177.658 176.600 -0.034 0.000 1.016 172 E CA 1.455 57.839 56.400 -0.027 0.000 0.817 172 E CB 0.226 29.922 29.700 -0.007 0.000 0.736 172 E HN 0.221 nan 8.360 nan 0.000 0.462 173 K N 0.812 121.192 120.400 -0.033 0.000 2.410 173 K HA 0.063 4.352 4.320 -0.052 0.000 0.200 173 K C 0.566 177.141 176.600 -0.042 0.000 1.023 173 K CA 0.469 56.734 56.287 -0.037 0.000 1.149 173 K CB 0.828 33.307 32.500 -0.035 0.000 0.859 173 K HN 0.277 nan 8.250 nan 0.000 0.514 174 T N -0.697 113.827 114.554 -0.051 0.000 2.833 174 T HA 0.085 4.404 4.350 -0.052 0.000 0.292 174 T C 0.781 175.447 174.700 -0.056 0.000 1.031 174 T CA -0.464 61.603 62.100 -0.056 0.000 0.937 174 T CB 0.905 69.728 68.868 -0.075 0.000 1.256 174 T HN 0.063 nan 8.240 nan 0.000 0.551 175 D N -0.931 119.437 120.400 -0.053 0.000 2.358 175 D HA 0.137 4.746 4.640 -0.052 0.000 0.224 175 D C 0.583 176.848 176.300 -0.059 0.000 1.123 175 D CA -0.656 53.315 54.000 -0.048 0.000 0.833 175 D CB -0.902 39.878 40.800 -0.034 0.000 0.946 175 D HN 0.630 nan 8.370 nan 0.000 0.505 176 I N 1.908 122.428 120.570 -0.083 0.000 2.872 176 I HA -0.034 4.105 4.170 -0.052 0.000 0.291 176 I C 0.651 176.690 176.117 -0.129 0.000 1.216 176 I CA 0.011 61.242 61.300 -0.115 0.000 1.424 176 I CB 0.668 38.562 38.000 -0.176 0.000 1.351 176 I HN 0.119 nan 8.210 nan 0.000 0.592 177 T N 2.205 116.656 114.554 -0.171 0.000 2.932 177 T HA 0.025 4.344 4.350 -0.052 0.000 0.312 177 T C 0.898 175.493 174.700 -0.176 0.000 1.071 177 T CA -0.239 61.757 62.100 -0.173 0.000 1.128 177 T CB 1.096 69.828 68.868 -0.228 0.000 0.984 177 T HN 0.811 nan 8.240 nan 0.000 0.549 178 E N 1.628 121.757 120.200 -0.119 0.000 2.110 178 E HA -0.145 4.174 4.350 -0.052 0.000 0.193 178 E C 2.342 178.881 176.600 -0.101 0.000 0.988 178 E CA 1.148 57.492 56.400 -0.094 0.000 0.804 178 E CB -0.470 29.194 29.700 -0.060 0.000 0.745 178 E HN 0.881 nan 8.360 nan 0.000 0.458 179 A N 0.775 123.526 122.820 -0.114 0.000 1.930 179 A HA -0.079 4.210 4.320 -0.052 0.000 0.217 179 A C 2.280 179.782 177.584 -0.138 0.000 1.175 179 A CA 1.645 53.630 52.037 -0.087 0.000 0.627 179 A CB -0.502 18.460 19.000 -0.064 0.000 0.815 179 A HN 0.375 nan 8.150 nan 0.000 0.443 180 A N -0.763 121.818 122.820 -0.399 0.000 1.930 180 A HA 0.125 4.414 4.320 -0.052 0.000 0.215 180 A C 2.057 179.457 177.584 -0.306 0.000 1.176 180 A CA 1.383 52.980 52.037 -0.733 0.000 0.632 180 A CB -0.550 17.613 19.000 -1.395 0.000 0.819 180 A HN 0.535 nan 8.150 nan 0.000 0.445 181 L N 0.384 121.470 121.223 -0.229 0.000 1.990 181 L HA -0.110 4.199 4.340 -0.052 0.000 0.213 181 L C 2.436 179.278 176.870 -0.046 0.000 1.072 181 L CA 2.420 57.185 54.840 -0.125 0.000 0.755 181 L CB -1.037 40.958 42.059 -0.107 0.000 0.889 181 L HN 0.323 nan 8.230 nan 0.000 0.432 182 G N -1.507 107.275 108.800 -0.030 0.000 2.422 182 G HA2 -0.244 3.685 3.960 -0.052 0.000 0.218 182 G HA3 -0.244 3.685 3.960 -0.052 0.000 0.218 182 G C 1.581 176.517 174.900 0.059 0.000 1.146 182 G CA 0.842 45.949 45.100 0.012 0.000 0.769 182 G HN 0.654 nan 8.290 nan 0.000 0.547 183 A N 0.621 123.511 122.820 0.115 0.000 1.898 183 A HA 0.127 4.416 4.320 -0.052 0.000 0.216 183 A C 2.411 180.101 177.584 0.177 0.000 1.181 183 A CA 1.228 53.391 52.037 0.210 0.000 0.620 183 A CB -0.394 18.879 19.000 0.454 0.000 0.819 183 A HN 0.342 nan 8.150 nan 0.000 0.442 184 L N -0.959 120.359 121.223 0.157 0.000 2.083 184 L HA -0.179 4.129 4.340 -0.052 0.000 0.209 184 L C 2.757 179.660 176.870 0.056 0.000 1.083 184 L CA 1.367 56.274 54.840 0.111 0.000 0.752 184 L CB -0.460 41.635 42.059 0.060 0.000 0.899 184 L HN 0.320 nan 8.230 nan 0.000 0.433 185 R N -0.333 120.189 120.500 0.036 0.000 2.105 185 R HA -0.150 4.159 4.340 -0.052 0.000 0.239 185 R C 1.956 178.271 176.300 0.026 0.000 1.135 185 R CA 1.075 57.186 56.100 0.019 0.000 0.967 185 R CB -0.125 30.181 30.300 0.010 0.000 0.861 185 R HN 0.396 nan 8.270 nan 0.000 0.442 186 Q N 0.024 119.849 119.800 0.041 0.000 2.319 186 Q HA 0.107 4.416 4.340 -0.052 0.000 0.202 186 Q C 0.431 176.458 176.000 0.044 0.000 0.896 186 Q CA 0.052 55.878 55.803 0.039 0.000 0.942 186 Q CB 0.798 29.561 28.738 0.043 0.000 1.083 186 Q HN 0.049 nan 8.270 nan 0.000 0.510 187 S N 1.155 116.888 115.700 0.055 0.000 2.560 187 S HA 0.046 4.485 4.470 -0.052 0.000 0.284 187 S C 0.908 175.530 174.600 0.037 0.000 1.327 187 S CA -0.102 58.133 58.200 0.058 0.000 1.055 187 S CB 0.545 63.792 63.200 0.079 0.000 0.868 187 S HN 0.258 nan 8.310 nan 0.000 0.506 188 R N 2.781 123.302 120.500 0.035 0.000 2.432 188 R HA 0.186 4.495 4.340 -0.052 0.000 0.260 188 R C -0.349 175.963 176.300 0.020 0.000 0.935 188 R CA -0.205 55.910 56.100 0.024 0.000 1.080 188 R CB 0.022 30.337 30.300 0.025 0.000 1.155 188 R HN 0.414 nan 8.270 nan 0.000 0.531 189 V N 2.562 122.491 119.914 0.024 0.000 2.425 189 V HA -0.016 4.073 4.120 -0.052 0.000 0.276 189 V C 0.782 176.874 176.094 -0.003 0.000 1.017 189 V CA 0.778 63.086 62.300 0.014 0.000 1.062 189 V CB 0.851 32.686 31.823 0.021 0.000 0.997 189 V HN 0.123 nan 8.190 nan 0.000 0.476 190 K N 2.209 122.600 120.400 -0.014 0.000 2.373 190 K HA 0.240 4.529 4.320 -0.052 0.000 0.200 190 K C 0.337 176.899 176.600 -0.063 0.000 1.054 190 K CA 0.333 56.603 56.287 -0.029 0.000 1.065 190 K CB 0.864 33.352 32.500 -0.020 0.000 0.886 190 K HN 0.739 nan 8.250 nan 0.000 0.546 191 T N -0.214 114.284 114.554 -0.092 0.000 2.952 191 T HA 0.516 4.835 4.350 -0.052 0.000 0.305 191 T C -1.369 173.193 174.700 -0.230 0.000 1.064 191 T CA -0.697 61.279 62.100 -0.207 0.000 1.008 191 T CB 2.377 71.092 68.868 -0.255 0.000 1.078 191 T HN -0.342 nan 8.240 nan 0.000 0.459 192 V N 2.645 122.387 119.914 -0.287 0.000 2.482 192 V HA 0.433 4.522 4.120 -0.052 0.000 0.295 192 V C -1.368 174.626 176.094 -0.166 0.000 1.026 192 V CA -1.038 61.165 62.300 -0.162 0.000 0.856 192 V CB 1.314 33.109 31.823 -0.046 0.000 1.001 192 V HN 0.897 nan 8.190 nan 0.000 0.424 193 W N 5.174 126.517 121.300 0.071 0.000 2.361 193 W HA 0.666 5.295 4.660 -0.052 0.000 0.309 193 W C 0.021 176.569 176.519 0.049 0.000 1.122 193 W CA -0.575 56.808 57.345 0.063 0.000 1.208 193 W CB 1.178 30.654 29.460 0.027 0.000 1.246 193 W HN 0.388 nan 8.180 nan 0.000 0.490 194 I N 5.063 125.815 120.570 0.304 0.000 2.313 194 I HA 0.138 4.277 4.170 -0.052 0.000 0.286 194 I C -0.271 175.897 176.117 0.085 0.000 1.091 194 I CA -0.722 60.686 61.300 0.180 0.000 1.216 194 I CB -0.052 38.065 38.000 0.195 0.000 1.434 194 I HN 0.027 nan 8.210 nan 0.000 0.487 195 V N 5.098 125.040 119.914 0.048 0.000 2.498 195 V HA 0.564 4.653 4.120 -0.052 0.000 0.279 195 V C 0.857 176.900 176.094 -0.084 0.000 1.048 195 V CA -0.294 61.974 62.300 -0.054 0.000 0.967 195 V CB 1.147 32.956 31.823 -0.023 0.000 0.988 195 V HN 0.807 nan 8.190 nan 0.000 0.473 196 G N 3.623 112.316 108.800 -0.178 0.000 2.537 196 G HA2 0.573 4.502 3.960 -0.052 0.000 0.308 196 G HA3 0.573 4.502 3.960 -0.052 0.000 0.308 196 G C 0.392 175.232 174.900 -0.101 0.000 1.237 196 G CA -0.756 44.267 45.100 -0.128 0.000 0.968 196 G HN 0.761 nan 8.290 nan 0.000 0.481 197 R N -0.643 119.825 120.500 -0.054 0.000 2.237 197 R HA 0.304 4.612 4.340 -0.052 0.000 0.195 197 R C 1.237 177.527 176.300 -0.017 0.000 0.956 197 R CA -0.053 56.038 56.100 -0.016 0.000 1.029 197 R CB 0.315 30.622 30.300 0.013 0.000 0.972 197 R HN 0.358 nan 8.270 nan 0.000 0.493 198 R N 0.594 121.056 120.500 -0.063 0.000 2.544 198 R HA 0.446 4.755 4.340 -0.052 0.000 0.205 198 R C 0.329 176.406 176.300 -0.372 0.000 1.324 198 R CA -0.230 55.822 56.100 -0.080 0.000 1.008 198 R CB 0.105 30.394 30.300 -0.018 0.000 2.138 198 R HN 0.177 nan 8.270 nan 0.000 0.514 199 G N -0.485 108.123 108.800 -0.320 0.000 3.013 199 G HA2 0.309 4.238 3.960 -0.052 0.000 0.278 199 G HA3 0.309 4.238 3.960 -0.052 0.000 0.278 199 G C -2.222 172.428 174.900 -0.417 0.000 1.353 199 G CA -1.252 43.483 45.100 -0.609 0.000 1.043 199 G HN 0.151 nan 8.290 nan 0.000 0.523 200 P HA -0.152 nan 4.420 nan 0.000 0.218 200 P C 2.122 179.302 177.300 -0.199 0.000 1.154 200 P CA 0.871 63.628 63.100 -0.570 0.000 0.872 200 P CB 0.188 31.409 31.700 -0.799 0.000 0.790 201 L N -1.553 119.562 121.223 -0.180 0.000 2.079 201 L HA -0.219 4.090 4.340 -0.052 0.000 0.210 201 L C 1.901 178.723 176.870 -0.079 0.000 1.081 201 L CA 1.643 56.430 54.840 -0.088 0.000 0.752 201 L CB -0.523 41.502 42.059 -0.058 0.000 0.896 201 L HN -0.025 nan 8.230 nan 0.000 0.433 202 Q N -0.804 118.943 119.800 -0.089 0.000 2.320 202 Q HA 0.062 4.371 4.340 -0.052 0.000 0.201 202 Q C 0.351 176.281 176.000 -0.116 0.000 0.910 202 Q CA -0.055 55.700 55.803 -0.081 0.000 0.946 202 Q CB -0.225 28.479 28.738 -0.057 0.000 1.062 202 Q HN 0.412 nan 8.270 nan 0.000 0.503 203 V N -1.932 117.882 119.914 -0.167 0.000 3.178 203 V HA 0.282 4.371 4.120 -0.052 0.000 0.306 203 V C 0.795 176.679 176.094 -0.351 0.000 1.107 203 V CA 0.529 62.610 62.300 -0.364 0.000 1.195 203 V CB 0.972 32.320 31.823 -0.792 0.000 0.993 203 V HN 0.136 nan 8.190 nan 0.000 0.493 204 A N 3.216 125.833 122.820 -0.339 0.000 2.431 204 A HA 0.525 4.814 4.320 -0.052 0.000 0.239 204 A C 0.572 178.123 177.584 -0.055 0.000 1.230 204 A CA -0.285 51.661 52.037 -0.150 0.000 0.928 204 A CB -0.479 18.478 19.000 -0.072 0.000 1.006 204 A HN 1.052 nan 8.150 nan 0.000 0.520 205 F N 0.693 120.681 119.950 0.063 0.000 2.472 205 F HA 0.552 5.048 4.527 -0.053 0.000 0.312 205 F C 0.713 176.550 175.800 0.061 0.000 1.256 205 F CA -0.170 57.868 58.000 0.064 0.000 1.275 205 F CB -0.459 38.583 39.000 0.070 0.000 1.228 205 F HN 0.017 nan 8.300 nan 0.000 0.567 206 T N -1.822 112.932 114.554 0.333 0.000 2.924 206 T HA 0.417 4.736 4.350 -0.052 0.000 0.291 206 T C 0.710 175.525 174.700 0.191 0.000 1.045 206 T CA -0.687 61.535 62.100 0.203 0.000 1.015 206 T CB 1.706 70.645 68.868 0.119 0.000 1.103 206 T HN 0.847 nan 8.240 nan 0.000 0.496 207 I N 0.775 121.430 120.570 0.142 0.000 2.248 207 I HA -0.176 3.963 4.170 -0.052 0.000 0.248 207 I C 2.565 178.722 176.117 0.067 0.000 1.107 207 I CA 1.517 62.885 61.300 0.113 0.000 1.373 207 I CB -0.055 37.998 38.000 0.089 0.000 1.055 207 I HN 0.718 nan 8.210 nan 0.000 0.418 208 K N 0.761 121.185 120.400 0.040 0.000 2.097 208 K HA -0.219 4.070 4.320 -0.052 0.000 0.205 208 K C 1.766 178.360 176.600 -0.010 0.000 1.050 208 K CA 1.831 58.120 56.287 0.003 0.000 0.938 208 K CB 0.035 32.519 32.500 -0.026 0.000 0.718 208 K HN 0.390 nan 8.250 nan 0.000 0.442 209 E N 0.816 121.016 120.200 -0.000 0.000 2.086 209 E HA -0.100 4.219 4.350 -0.052 0.000 0.190 209 E C 1.763 178.301 176.600 -0.102 0.000 0.975 209 E CA 0.477 56.859 56.400 -0.030 0.000 0.813 209 E CB -0.365 29.336 29.700 0.001 0.000 0.768 209 E HN 0.115 nan 8.360 nan 0.000 0.457 210 L N 1.291 122.467 121.223 -0.080 0.000 2.081 210 L HA -0.171 4.138 4.340 -0.052 0.000 0.212 210 L C 2.241 179.097 176.870 -0.023 0.000 1.080 210 L CA 1.908 56.680 54.840 -0.113 0.000 0.754 210 L CB -0.245 41.866 42.059 0.087 0.000 0.893 210 L HN 0.011 nan 8.230 nan 0.000 0.433 211 R N -0.810 119.700 120.500 0.018 0.000 2.193 211 R HA -0.078 4.231 4.340 -0.052 0.000 0.213 211 R C 2.004 178.312 176.300 0.013 0.000 1.055 211 R CA 1.130 57.253 56.100 0.039 0.000 0.995 211 R CB -0.176 30.151 30.300 0.044 0.000 0.893 211 R HN 0.495 nan 8.270 nan 0.000 0.459 212 E N -0.079 120.107 120.200 -0.023 0.000 2.208 212 E HA -0.160 4.158 4.350 -0.052 0.000 0.193 212 E C 1.656 178.204 176.600 -0.088 0.000 0.988 212 E CA 0.939 57.322 56.400 -0.028 0.000 0.828 212 E CB 0.057 29.754 29.700 -0.006 0.000 0.763 212 E HN 0.218 nan 8.360 nan 0.000 0.478 213 M N 0.439 119.927 119.600 -0.186 0.000 2.132 213 M HA -0.067 4.382 4.480 -0.052 0.000 0.263 213 M C 1.819 178.065 176.300 -0.091 0.000 1.065 213 M CA 1.382 56.423 55.300 -0.430 0.000 1.122 213 M CB 0.001 32.074 32.600 -0.878 0.000 1.365 213 M HN 0.048 nan 8.290 nan 0.000 0.411 214 I N -0.796 119.886 120.570 0.187 0.000 2.394 214 I HA -0.264 3.874 4.170 -0.052 0.000 0.251 214 I C 1.524 177.759 176.117 0.197 0.000 1.136 214 I CA 1.106 62.617 61.300 0.351 0.000 1.425 214 I CB -0.394 37.757 38.000 0.252 0.000 1.079 214 I HN 0.368 nan 8.210 nan 0.000 0.425 215 Q N 0.434 120.297 119.800 0.105 0.000 2.280 215 Q HA 0.132 4.441 4.340 -0.052 0.000 0.201 215 Q C 0.117 176.153 176.000 0.059 0.000 0.890 215 Q CA -0.306 55.541 55.803 0.073 0.000 0.947 215 Q CB 0.513 29.280 28.738 0.048 0.000 1.081 215 Q HN 0.280 nan 8.270 nan 0.000 0.502 216 L N 3.139 124.393 121.223 0.051 0.000 2.565 216 L HA 0.149 4.458 4.340 -0.052 0.000 0.275 216 L C -2.346 174.551 176.870 0.045 0.000 1.137 216 L CA -1.661 53.193 54.840 0.024 0.000 0.915 216 L CB 0.214 42.246 42.059 -0.046 0.000 1.232 216 L HN -0.131 nan 8.230 nan 0.000 0.473 217 P HA 0.095 nan 4.420 nan 0.000 0.263 217 P C 0.741 178.045 177.300 0.006 0.000 1.175 217 P CA 1.093 64.229 63.100 0.059 0.000 0.761 217 P CB 0.489 32.275 31.700 0.142 0.000 0.794 218 G N 1.351 110.158 108.800 0.011 0.000 2.179 218 G HA2 -0.210 3.719 3.960 -0.052 0.000 0.260 218 G HA3 -0.210 3.719 3.960 -0.052 0.000 0.260 218 G C 0.271 175.176 174.900 0.009 0.000 0.977 218 G CA 0.449 45.543 45.100 -0.009 0.000 0.641 218 G HN 0.867 nan 8.290 nan 0.000 0.533 219 T N -2.167 112.414 114.554 0.044 0.000 2.942 219 T HA 0.793 5.112 4.350 -0.052 0.000 0.289 219 T C -0.316 174.442 174.700 0.097 0.000 1.044 219 T CA -0.198 61.956 62.100 0.091 0.000 1.023 219 T CB 2.157 71.136 68.868 0.186 0.000 1.123 219 T HN 1.132 nan 8.240 nan 0.000 0.512 220 R N 0.418 120.952 120.500 0.057 0.000 2.538 220 R HA 0.616 4.925 4.340 -0.052 0.000 0.292 220 R C -3.173 172.970 176.300 -0.260 0.000 1.008 220 R CA -2.101 53.972 56.100 -0.044 0.000 0.896 220 R CB 1.652 31.916 30.300 -0.061 0.000 1.187 220 R HN 0.397 nan 8.270 nan 0.000 0.440 221 P HA 0.117 nan 4.420 nan 0.000 0.274 221 P C -0.706 176.248 177.300 -0.578 0.000 1.231 221 P CA -0.323 62.211 63.100 -0.944 0.000 0.790 221 P CB 0.925 32.209 31.700 -0.694 0.000 0.951 222 M N 2.762 122.009 119.600 -0.590 0.000 1.986 222 M HA 0.312 4.760 4.480 -0.052 0.000 0.247 222 M C -0.619 175.645 176.300 -0.060 0.000 0.851 222 M CA -0.169 54.995 55.300 -0.226 0.000 0.785 222 M CB 0.719 33.245 32.600 -0.123 0.000 1.554 222 M HN 0.171 nan 8.290 nan 0.000 0.361 223 L N 0.941 122.139 121.223 -0.043 0.000 2.334 223 L HA 0.516 4.825 4.340 -0.052 0.000 0.275 223 L C 0.057 177.049 176.870 0.204 0.000 1.036 223 L CA -0.700 54.228 54.840 0.145 0.000 0.807 223 L CB 1.407 43.496 42.059 0.050 0.000 1.231 223 L HN 0.394 nan 8.230 nan 0.000 0.438 224 D N 3.728 124.343 120.400 0.359 0.000 2.249 224 D HA 0.189 4.798 4.640 -0.052 0.000 0.246 224 D C -1.727 174.790 176.300 0.361 0.000 1.114 224 D CA -1.971 52.196 54.000 0.280 0.000 0.854 224 D CB 2.124 43.067 40.800 0.238 0.000 1.132 224 D HN 0.178 nan 8.370 nan 0.000 0.461 225 P HA -0.189 nan 4.420 nan 0.000 0.215 225 P C 1.085 178.539 177.300 0.258 0.000 1.157 225 P CA 1.393 64.616 63.100 0.205 0.000 0.874 225 P CB 0.051 31.810 31.700 0.099 0.000 0.790 226 A N 0.159 123.086 122.820 0.178 0.000 2.032 226 A HA -0.220 4.069 4.320 -0.052 0.000 0.221 226 A C 1.998 179.640 177.584 0.097 0.000 1.165 226 A CA 1.980 54.089 52.037 0.120 0.000 0.645 226 A CB -1.239 17.813 19.000 0.086 0.000 0.807 226 A HN 0.148 nan 8.150 nan 0.000 0.453 227 D N -1.206 119.254 120.400 0.099 0.000 2.234 227 D HA -0.022 4.587 4.640 -0.052 0.000 0.205 227 D C 0.321 176.352 176.300 -0.449 0.000 0.962 227 D CA 0.843 54.734 54.000 -0.182 0.000 0.855 227 D CB -0.135 40.424 40.800 -0.401 0.000 0.951 227 D HN 0.560 nan 8.370 nan 0.000 0.500 228 F N 0.690 120.619 119.950 -0.035 0.000 2.730 228 F HA 0.159 4.655 4.527 -0.052 0.000 0.295 228 F C 0.422 176.211 175.800 -0.018 0.000 1.143 228 F CA -0.490 57.484 58.000 -0.044 0.000 1.367 228 F CB 0.158 39.143 39.000 -0.025 0.000 0.970 228 F HN -0.243 nan 8.300 nan 0.000 0.514 229 L N 0.864 122.141 121.223 0.090 0.000 2.367 229 L HA 0.356 4.665 4.340 -0.052 0.000 0.275 229 L C 1.322 178.210 176.870 0.031 0.000 1.129 229 L CA 0.149 55.024 54.840 0.059 0.000 0.839 229 L CB 0.102 42.179 42.059 0.031 0.000 1.133 229 L HN 0.554 nan 8.230 nan 0.000 0.453 230 G N 3.297 112.118 108.800 0.034 0.000 2.147 230 G HA2 -0.273 3.656 3.960 -0.052 0.000 0.244 230 G HA3 -0.273 3.656 3.960 -0.052 0.000 0.244 230 G C 1.042 175.957 174.900 0.026 0.000 1.005 230 G CA 0.537 45.649 45.100 0.020 0.000 0.713 230 G HN 0.595 nan 8.290 nan 0.000 0.515 231 L N -0.928 120.327 121.223 0.053 0.000 2.023 231 L HA -0.024 4.285 4.340 -0.052 0.000 0.205 231 L C 2.859 179.759 176.870 0.051 0.000 1.073 231 L CA 2.437 57.315 54.840 0.063 0.000 0.745 231 L CB -0.237 41.906 42.059 0.139 0.000 0.900 231 L HN 0.424 nan 8.230 nan 0.000 0.435 232 Q N 0.221 120.052 119.800 0.051 0.000 2.297 232 Q HA -0.228 4.081 4.340 -0.052 0.000 0.208 232 Q C 1.306 177.322 176.000 0.026 0.000 0.981 232 Q CA 1.767 57.592 55.803 0.038 0.000 0.876 232 Q CB -0.089 28.669 28.738 0.033 0.000 0.921 232 Q HN 0.487 nan 8.270 nan 0.000 0.446 233 D N -1.401 119.012 120.400 0.022 0.000 2.305 233 D HA 0.020 4.629 4.640 -0.052 0.000 0.206 233 D C 1.364 177.671 176.300 0.012 0.000 0.974 233 D CA 0.533 54.541 54.000 0.015 0.000 0.871 233 D CB 0.073 40.880 40.800 0.012 0.000 0.947 233 D HN 0.261 nan 8.370 nan 0.000 0.516 234 R N 0.361 120.868 120.500 0.013 0.000 2.189 234 R HA 0.209 4.518 4.340 -0.052 0.000 0.203 234 R C 1.981 178.287 176.300 0.010 0.000 1.012 234 R CA 0.372 56.477 56.100 0.008 0.000 1.015 234 R CB 0.098 30.401 30.300 0.004 0.000 0.938 234 R HN 0.287 nan 8.270 nan 0.000 0.472 235 I N -1.216 119.364 120.570 0.017 0.000 3.793 235 I HA 0.088 4.227 4.170 -0.052 0.000 0.315 235 I C 1.925 178.052 176.117 0.017 0.000 1.275 235 I CA 0.278 61.589 61.300 0.019 0.000 1.214 235 I CB -0.085 37.932 38.000 0.028 0.000 1.018 235 I HN -0.042 nan 8.210 nan 0.000 0.439 236 K N 2.599 123.008 120.400 0.014 0.000 2.034 236 K HA -0.294 3.995 4.320 -0.052 0.000 0.214 236 K C 2.038 178.644 176.600 0.011 0.000 1.051 236 K CA 2.559 58.853 56.287 0.012 0.000 0.931 236 K CB -0.155 32.351 32.500 0.010 0.000 0.715 236 K HN 0.659 nan 8.250 nan 0.000 0.446 237 E N 0.140 120.346 120.200 0.009 0.000 2.442 237 E HA 0.052 4.371 4.350 -0.052 0.000 0.195 237 E C -0.166 176.439 176.600 0.008 0.000 1.030 237 E CA 0.129 56.533 56.400 0.008 0.000 0.869 237 E CB 0.095 29.798 29.700 0.005 0.000 0.857 237 E HN 0.393 nan 8.360 nan 0.000 0.505 238 A N 1.305 124.131 122.820 0.010 0.000 2.561 238 A HA 0.337 4.626 4.320 -0.052 0.000 0.234 238 A C 0.563 178.155 177.584 0.013 0.000 1.055 238 A CA 0.495 52.539 52.037 0.011 0.000 0.756 238 A CB 0.100 19.109 19.000 0.015 0.000 0.986 238 A HN 0.421 nan 8.150 nan 0.000 0.505 239 A N 1.756 124.583 122.820 0.012 0.000 2.448 239 A HA 0.320 4.609 4.320 -0.052 0.000 0.239 239 A C 1.584 179.178 177.584 0.017 0.000 1.080 239 A CA 0.446 52.491 52.037 0.013 0.000 0.779 239 A CB -0.029 18.977 19.000 0.011 0.000 1.026 239 A HN 1.064 nan 8.150 nan 0.000 0.499 240 R N 0.604 121.114 120.500 0.017 0.000 2.115 240 R HA -0.163 4.146 4.340 -0.052 0.000 0.239 240 R C -0.788 175.527 176.300 0.025 0.000 1.133 240 R CA 2.507 58.619 56.100 0.020 0.000 0.935 240 R CB -1.348 28.963 30.300 0.018 0.000 0.853 240 R HN 0.656 nan 8.270 nan 0.000 0.433 241 P HA -0.200 nan 4.420 nan 0.000 0.213 241 P C 0.838 178.160 177.300 0.037 0.000 1.170 241 P CA 1.406 64.525 63.100 0.031 0.000 0.902 241 P CB -0.154 31.562 31.700 0.027 0.000 0.789 242 R N 0.493 121.011 120.500 0.030 0.000 2.083 242 R HA -0.107 4.202 4.340 -0.052 0.000 0.237 242 R C 2.316 178.639 176.300 0.039 0.000 1.137 242 R CA 1.841 57.959 56.100 0.030 0.000 0.951 242 R CB -1.236 29.074 30.300 0.018 0.000 0.851 242 R HN 0.066 nan 8.270 nan 0.000 0.434 243 K N -0.372 120.049 120.400 0.034 0.000 2.026 243 K HA -0.148 4.141 4.320 -0.052 0.000 0.208 243 K C 2.273 178.900 176.600 0.046 0.000 1.048 243 K CA 1.587 57.897 56.287 0.037 0.000 0.929 243 K CB -0.130 32.387 32.500 0.028 0.000 0.713 243 K HN 0.055 nan 8.250 nan 0.000 0.439 244 R N 0.601 121.128 120.500 0.045 0.000 2.080 244 R HA -0.171 4.138 4.340 -0.052 0.000 0.236 244 R C 2.422 178.763 176.300 0.068 0.000 1.137 244 R CA 1.556 57.686 56.100 0.049 0.000 0.943 244 R CB -0.433 29.892 30.300 0.042 0.000 0.846 244 R HN 0.165 nan 8.270 nan 0.000 0.431 245 L N 0.348 121.620 121.223 0.082 0.000 1.990 245 L HA -0.230 4.078 4.340 -0.052 0.000 0.213 245 L C 2.264 179.213 176.870 0.132 0.000 1.072 245 L CA 1.953 56.864 54.840 0.118 0.000 0.755 245 L CB -0.397 41.734 42.059 0.121 0.000 0.889 245 L HN 0.247 nan 8.230 nan 0.000 0.432 246 M N -0.463 119.201 119.600 0.106 0.000 2.159 246 M HA -0.191 4.258 4.480 -0.052 0.000 0.263 246 M C 2.081 178.444 176.300 0.106 0.000 1.063 246 M CA 1.712 57.083 55.300 0.118 0.000 1.110 246 M CB -0.394 32.257 32.600 0.085 0.000 1.374 246 M HN 0.352 nan 8.290 nan 0.000 0.411 247 E N -0.957 119.287 120.200 0.074 0.000 2.152 247 E HA -0.173 4.146 4.350 -0.052 0.000 0.192 247 E C 1.773 178.398 176.600 0.041 0.000 0.983 247 E CA 0.816 57.245 56.400 0.049 0.000 0.818 247 E CB -0.304 29.419 29.700 0.038 0.000 0.758 247 E HN 0.300 nan 8.360 nan 0.000 0.467 248 L N 0.924 122.186 121.223 0.066 0.000 2.093 248 L HA -0.119 4.190 4.340 -0.052 0.000 0.208 248 L C 1.888 178.792 176.870 0.057 0.000 1.085 248 L CA 1.493 56.373 54.840 0.067 0.000 0.755 248 L CB -0.263 41.851 42.059 0.091 0.000 0.904 248 L HN 0.128 nan 8.230 nan 0.000 0.435 249 L N -1.646 119.635 121.223 0.097 0.000 2.056 249 L HA -0.206 4.103 4.340 -0.052 0.000 0.207 249 L C 2.516 179.224 176.870 -0.270 0.000 1.078 249 L CA 0.936 55.806 54.840 0.048 0.000 0.749 249 L CB -0.445 41.810 42.059 0.327 0.000 0.901 249 L HN 0.303 nan 8.230 nan 0.000 0.433 250 L N -0.276 120.862 121.223 -0.142 0.000 1.970 250 L HA -0.276 4.033 4.340 -0.052 0.000 0.212 250 L C 2.967 179.724 176.870 -0.188 0.000 1.071 250 L CA 1.621 56.352 54.840 -0.183 0.000 0.751 250 L CB -0.320 41.734 42.059 -0.007 0.000 0.889 250 L HN 0.279 nan 8.230 nan 0.000 0.432 251 R N -1.041 119.402 120.500 -0.095 0.000 2.091 251 R HA -0.164 4.145 4.340 -0.052 0.000 0.238 251 R C 1.989 178.231 176.300 -0.096 0.000 1.136 251 R CA 2.023 58.081 56.100 -0.070 0.000 0.959 251 R CB -0.631 29.652 30.300 -0.028 0.000 0.856 251 R HN 0.445 nan 8.270 nan 0.000 0.437 252 T N 0.370 114.854 114.554 -0.117 0.000 2.951 252 T HA -0.025 4.294 4.350 -0.052 0.000 0.268 252 T C 1.810 176.403 174.700 -0.177 0.000 1.073 252 T CA 1.162 63.195 62.100 -0.113 0.000 1.134 252 T CB 0.024 68.850 68.868 -0.070 0.000 0.884 252 T HN 0.345 nan 8.240 nan 0.000 0.479 253 A N 1.693 124.330 122.820 -0.305 0.000 1.943 253 A HA 0.048 4.336 4.320 -0.052 0.000 0.213 253 A C 2.450 179.927 177.584 -0.178 0.000 1.181 253 A CA 1.435 53.268 52.037 -0.340 0.000 0.653 253 A CB -0.467 18.015 19.000 -0.862 0.000 0.833 253 A HN 0.561 nan 8.150 nan 0.000 0.451 254 T N -2.362 112.105 114.554 -0.146 0.000 2.971 254 T HA 0.191 4.510 4.350 -0.052 0.000 0.252 254 T C 0.602 175.275 174.700 -0.044 0.000 1.022 254 T CA 0.281 62.342 62.100 -0.066 0.000 0.980 254 T CB -0.138 68.706 68.868 -0.040 0.000 1.044 254 T HN 0.544 nan 8.240 nan 0.000 0.501 255 E N 1.737 121.908 120.200 -0.049 0.000 2.313 255 E HA 0.244 4.563 4.350 -0.052 0.000 0.272 255 E C -0.481 176.103 176.600 -0.027 0.000 1.038 255 E CA -0.784 55.598 56.400 -0.030 0.000 0.863 255 E CB 0.846 30.530 29.700 -0.027 0.000 1.060 255 E HN 0.103 nan 8.360 nan 0.000 0.402 256 K N 4.719 125.109 120.400 -0.017 0.000 2.297 256 K HA 0.128 4.417 4.320 -0.052 0.000 0.286 256 K C -1.559 175.033 176.600 -0.012 0.000 1.053 256 K CA -1.623 54.655 56.287 -0.014 0.000 0.940 256 K CB 0.963 33.459 32.500 -0.008 0.000 1.019 256 K HN 0.495 nan 8.250 nan 0.000 0.475 257 P HA -0.072 nan 4.420 nan 0.000 0.211 257 P C 0.446 177.743 177.300 -0.004 0.000 1.179 257 P CA 0.883 63.977 63.100 -0.010 0.000 0.910 257 P CB 0.188 31.881 31.700 -0.011 0.000 0.785 258 G N -2.466 106.332 108.800 -0.003 0.000 2.343 258 G HA2 0.133 4.062 3.960 -0.052 0.000 0.289 258 G HA3 0.133 4.062 3.960 -0.052 0.000 0.289 258 G C 0.006 174.905 174.900 -0.000 0.000 1.295 258 G CA -0.174 44.926 45.100 -0.001 0.000 0.869 258 G HN -0.029 nan 8.290 nan 0.000 0.522 259 V N -0.026 119.889 119.914 0.001 0.000 2.825 259 V HA 0.114 4.203 4.120 -0.052 0.000 0.246 259 V C 2.432 178.527 176.094 0.002 0.000 1.068 259 V CA 2.503 64.804 62.300 0.001 0.000 1.088 259 V CB 0.209 32.032 31.823 0.001 0.000 0.733 259 V HN 0.704 nan 8.190 nan 0.000 0.468 260 E N 0.312 120.513 120.200 0.003 0.000 2.086 260 E HA -0.162 4.157 4.350 -0.052 0.000 0.190 260 E C 2.072 178.675 176.600 0.005 0.000 0.975 260 E CA 0.970 57.373 56.400 0.005 0.000 0.813 260 E CB -0.132 29.571 29.700 0.006 0.000 0.768 260 E HN 0.517 nan 8.360 nan 0.000 0.457 261 E N 0.751 120.954 120.200 0.005 0.000 2.216 261 E HA 0.018 4.337 4.350 -0.052 0.000 0.192 261 E C 1.746 178.347 176.600 0.001 0.000 0.988 261 E CA 1.030 57.434 56.400 0.006 0.000 0.834 261 E CB -0.185 29.519 29.700 0.006 0.000 0.772 261 E HN 0.201 nan 8.360 nan 0.000 0.479 262 A N 0.677 123.496 122.820 -0.001 0.000 1.930 262 A HA 0.059 4.348 4.320 -0.052 0.000 0.217 262 A C 2.393 179.975 177.584 -0.003 0.000 1.175 262 A CA 1.676 53.710 52.037 -0.004 0.000 0.627 262 A CB -0.802 18.195 19.000 -0.004 0.000 0.815 262 A HN 0.369 nan 8.150 nan 0.000 0.443 263 A N -0.471 122.350 122.820 0.000 0.000 1.897 263 A HA -0.090 4.199 4.320 -0.052 0.000 0.215 263 A C 2.245 179.830 177.584 0.002 0.000 1.181 263 A CA 1.467 53.504 52.037 0.001 0.000 0.620 263 A CB -0.464 18.537 19.000 0.003 0.000 0.821 263 A HN 0.504 nan 8.150 nan 0.000 0.443 264 R N -0.319 120.184 120.500 0.005 0.000 2.073 264 R HA -0.122 4.187 4.340 -0.052 0.000 0.234 264 R C 2.414 178.717 176.300 0.005 0.000 1.134 264 R CA 1.606 57.711 56.100 0.008 0.000 0.952 264 R CB -0.225 30.084 30.300 0.014 0.000 0.850 264 R HN 0.525 nan 8.270 nan 0.000 0.433 265 R N -0.248 120.252 120.500 0.000 0.000 2.096 265 R HA -0.083 4.226 4.340 -0.052 0.000 0.235 265 R C 2.315 178.609 176.300 -0.011 0.000 1.127 265 R CA 1.263 57.358 56.100 -0.009 0.000 0.968 265 R CB -0.354 29.934 30.300 -0.020 0.000 0.861 265 R HN 0.237 nan 8.270 nan 0.000 0.440 266 A N 1.159 123.974 122.820 -0.007 0.000 1.940 266 A HA -0.179 4.109 4.320 -0.052 0.000 0.219 266 A C 2.106 179.687 177.584 -0.004 0.000 1.176 266 A CA 2.026 54.060 52.037 -0.006 0.000 0.631 266 A CB -0.357 18.641 19.000 -0.003 0.000 0.814 266 A HN 0.438 nan 8.150 nan 0.000 0.446 267 S N -1.124 114.574 115.700 -0.002 0.000 2.556 267 S HA 0.578 5.017 4.470 -0.052 0.000 0.216 267 S C 0.770 175.368 174.600 -0.003 0.000 0.970 267 S CA 0.304 58.503 58.200 -0.001 0.000 0.912 267 S CB -0.414 62.787 63.200 0.001 0.000 0.790 267 S HN 0.853 nan 8.310 nan 0.000 0.504 268 A N 2.188 125.006 122.820 -0.004 0.000 2.488 268 A HA 0.509 4.797 4.320 -0.052 0.000 0.249 268 A C 1.384 178.961 177.584 -0.011 0.000 1.083 268 A CA 0.082 52.116 52.037 -0.005 0.000 0.768 268 A CB 0.187 19.187 19.000 0.000 0.000 1.017 268 A HN 0.600 nan 8.150 nan 0.000 0.496 269 S N 2.643 118.335 115.700 -0.013 0.000 2.446 269 S HA 0.051 4.490 4.470 -0.052 0.000 0.225 269 S C 0.889 175.477 174.600 -0.021 0.000 1.016 269 S CA 0.383 58.573 58.200 -0.016 0.000 0.943 269 S CB 0.004 63.195 63.200 -0.016 0.000 0.786 269 S HN 0.736 nan 8.310 nan 0.000 0.508 270 R N 0.561 121.049 120.500 -0.020 0.000 2.828 270 R HA 0.853 5.162 4.340 -0.052 0.000 0.264 270 R C -0.781 175.507 176.300 -0.020 0.000 1.022 270 R CA -0.217 55.868 56.100 -0.024 0.000 1.021 270 R CB 1.791 32.081 30.300 -0.017 0.000 1.163 270 R HN 0.318 nan 8.270 nan 0.000 0.494 271 A N 1.379 124.170 122.820 -0.048 0.000 2.566 271 A HA 0.742 5.031 4.320 -0.052 0.000 0.292 271 A C -2.011 175.532 177.584 -0.067 0.000 1.112 271 A CA -0.735 51.251 52.037 -0.085 0.000 0.707 271 A CB 1.692 20.578 19.000 -0.189 0.000 1.302 271 A HN 0.774 nan 8.150 nan 0.000 0.409 272 W N 0.959 122.098 121.300 -0.268 0.000 3.259 272 W HA 0.678 5.308 4.660 -0.051 0.000 0.331 272 W C -0.581 175.796 176.519 -0.237 0.000 1.144 272 W CA -0.604 56.563 57.345 -0.297 0.000 1.227 272 W CB 0.884 30.237 29.460 -0.177 0.000 1.371 272 W HN 1.182 nan 8.180 nan 0.000 0.491 273 G N 1.808 110.488 108.800 -0.199 0.000 3.013 273 G HA2 0.752 4.681 3.960 -0.052 0.000 0.278 273 G HA3 0.752 4.681 3.960 -0.052 0.000 0.278 273 G C -2.382 172.708 174.900 0.316 0.000 1.353 273 G CA -1.122 43.961 45.100 -0.029 0.000 1.043 273 G HN 0.399 nan 8.290 nan 0.000 0.523 274 L N 0.525 121.922 121.223 0.290 0.000 2.406 274 L HA 0.601 4.910 4.340 -0.052 0.000 0.272 274 L C -0.458 176.373 176.870 -0.066 0.000 0.980 274 L CA -0.724 54.205 54.840 0.148 0.000 0.831 274 L CB 1.770 43.993 42.059 0.274 0.000 1.253 274 L HN 0.350 nan 8.230 nan 0.000 0.406 275 R N 3.408 123.762 120.500 -0.244 0.000 2.540 275 R HA 0.671 4.980 4.340 -0.052 0.000 0.287 275 R C -1.206 174.727 176.300 -0.613 0.000 0.980 275 R CA -0.481 55.459 56.100 -0.267 0.000 0.966 275 R CB 1.493 31.685 30.300 -0.179 0.000 1.106 275 R HN 0.347 nan 8.270 nan 0.000 0.480 276 F N 0.140 120.023 119.950 -0.111 0.000 2.620 276 F HA 0.383 4.878 4.527 -0.052 0.000 0.320 276 F C 0.126 175.791 175.800 -0.225 0.000 1.069 276 F CA -1.172 56.617 58.000 -0.351 0.000 0.953 276 F CB 0.695 39.289 39.000 -0.677 0.000 1.322 276 F HN 0.396 nan 8.300 nan 0.000 0.479 277 F N 1.044 121.094 119.950 0.166 0.000 2.866 277 F HA -0.212 4.284 4.527 -0.051 0.000 0.254 277 F C -0.025 175.790 175.800 0.025 0.000 1.009 277 F CA 0.084 58.125 58.000 0.068 0.000 0.907 277 F CB -1.367 37.657 39.000 0.042 0.000 0.859 277 F HN 0.236 nan 8.300 nan 0.000 0.842 278 R N 0.503 121.054 120.500 0.085 0.000 2.548 278 R HA 0.681 4.990 4.340 -0.052 0.000 0.280 278 R C -0.458 175.852 176.300 0.017 0.000 1.061 278 R CA -0.621 55.504 56.100 0.041 0.000 0.915 278 R CB 2.126 32.422 30.300 -0.007 0.000 1.210 278 R HN 0.225 nan 8.270 nan 0.000 0.442 279 S N 1.578 117.290 115.700 0.020 0.000 2.542 279 S HA 0.712 5.151 4.470 -0.052 0.000 0.293 279 S C -2.685 171.920 174.600 0.008 0.000 1.089 279 S CA -1.698 56.510 58.200 0.014 0.000 0.961 279 S CB 2.428 65.640 63.200 0.020 0.000 1.062 279 S HN 0.264 nan 8.310 nan 0.000 0.483 280 P HA 0.180 nan 4.420 nan 0.000 0.271 280 P C -0.337 176.967 177.300 0.008 0.000 1.233 280 P CA 0.154 63.258 63.100 0.008 0.000 0.764 280 P CB 0.945 32.654 31.700 0.014 0.000 0.825 281 Q N 2.998 122.800 119.800 0.004 0.000 2.462 281 Q HA 0.080 4.389 4.340 -0.052 0.000 0.224 281 Q C 0.233 176.234 176.000 0.002 0.000 0.911 281 Q CA 0.426 56.231 55.803 0.003 0.000 0.925 281 Q CB 0.735 29.474 28.738 0.001 0.000 1.063 281 Q HN 0.548 nan 8.270 nan 0.000 0.572 282 Q N 0.066 119.866 119.800 0.000 0.000 2.438 282 Q HA 0.334 4.643 4.340 -0.052 0.000 0.272 282 Q C -1.827 174.172 176.000 -0.002 0.000 0.994 282 Q CA -0.501 55.301 55.803 -0.001 0.000 0.887 282 Q CB 2.180 30.917 28.738 -0.002 0.000 1.432 282 Q HN 0.082 nan 8.270 nan 0.000 0.392 283 V N 4.340 124.251 119.914 -0.005 0.000 2.530 283 V HA 0.287 4.376 4.120 -0.052 0.000 0.282 283 V C 0.156 176.245 176.094 -0.007 0.000 1.048 283 V CA -0.278 62.017 62.300 -0.007 0.000 0.997 283 V CB 0.936 32.749 31.823 -0.015 0.000 0.987 283 V HN 0.660 nan 8.190 nan 0.000 0.477 284 L N 7.515 128.735 121.223 -0.005 0.000 2.292 284 L HA 0.440 4.749 4.340 -0.052 0.000 0.284 284 L C -2.287 174.581 176.870 -0.004 0.000 1.065 284 L CA -1.737 53.101 54.840 -0.003 0.000 0.806 284 L CB 1.470 43.529 42.059 -0.000 0.000 1.175 284 L HN 0.434 nan 8.230 nan 0.000 0.431 285 P HA 0.161 nan 4.420 nan 0.000 0.282 285 P C -0.572 176.728 177.300 -0.001 0.000 1.249 285 P CA -0.597 62.500 63.100 -0.005 0.000 0.806 285 P CB 1.124 32.821 31.700 -0.006 0.000 0.984 286 S N 2.438 118.138 115.700 -0.000 0.000 2.608 286 S HA 0.202 4.641 4.470 -0.052 0.000 0.261 286 S C -1.567 173.035 174.600 0.003 0.000 1.314 286 S CA -0.780 57.422 58.200 0.004 0.000 0.992 286 S CB -0.818 62.386 63.200 0.006 0.000 0.935 286 S HN 0.284 nan 8.310 nan 0.000 0.564 287 P HA -0.164 nan 4.420 nan 0.000 0.216 287 P C 0.804 178.106 177.300 0.003 0.000 1.154 287 P CA 1.662 64.765 63.100 0.004 0.000 0.865 287 P CB -0.189 31.514 31.700 0.006 0.000 0.789 288 D N -2.237 118.165 120.400 0.003 0.000 2.340 288 D HA 0.082 4.691 4.640 -0.052 0.000 0.220 288 D C 1.405 177.705 176.300 0.000 0.000 1.039 288 D CA 0.611 54.612 54.000 0.003 0.000 0.866 288 D CB -1.048 39.755 40.800 0.004 0.000 0.913 288 D HN 0.248 nan 8.370 nan 0.000 0.523 289 G N 1.248 110.048 108.800 -0.001 0.000 2.189 289 G HA2 -0.403 3.526 3.960 -0.052 0.000 0.267 289 G HA3 -0.403 3.526 3.960 -0.052 0.000 0.267 289 G C 1.204 176.100 174.900 -0.007 0.000 0.975 289 G CA 0.432 45.529 45.100 -0.004 0.000 0.644 289 G HN 0.455 nan 8.290 nan 0.000 0.537 290 R N 0.002 120.500 120.500 -0.004 0.000 2.275 290 R HA 0.149 4.457 4.340 -0.052 0.000 0.199 290 R C 1.382 177.677 176.300 -0.009 0.000 0.989 290 R CA 1.207 57.305 56.100 -0.005 0.000 1.016 290 R CB 0.143 30.444 30.300 0.001 0.000 0.918 290 R HN 0.790 nan 8.270 nan 0.000 0.473 291 R N -1.438 119.057 120.500 -0.010 0.000 2.741 291 R HA 0.527 4.836 4.340 -0.052 0.000 0.274 291 R C -1.592 174.699 176.300 -0.014 0.000 1.029 291 R CA -0.739 55.352 56.100 -0.015 0.000 0.880 291 R CB 0.679 30.977 30.300 -0.002 0.000 1.264 291 R HN -0.088 nan 8.270 nan 0.000 0.465 292 A N 0.063 122.871 122.820 -0.020 0.000 2.425 292 A HA 0.583 4.872 4.320 -0.052 0.000 0.249 292 A C 0.557 178.144 177.584 0.005 0.000 1.084 292 A CA 0.216 52.245 52.037 -0.013 0.000 0.781 292 A CB 0.544 19.532 19.000 -0.021 0.000 1.019 292 A HN 0.955 nan 8.150 nan 0.000 0.490 293 A N 1.423 124.248 122.820 0.009 0.000 2.671 293 A HA 0.626 4.915 4.320 -0.052 0.000 0.265 293 A C 0.648 178.245 177.584 0.022 0.000 1.148 293 A CA 0.766 52.814 52.037 0.018 0.000 0.977 293 A CB -0.100 18.908 19.000 0.014 0.000 1.242 293 A HN 2.445 nan 8.150 nan 0.000 0.591 294 G N -0.790 108.021 108.800 0.019 0.000 2.321 294 G HA2 0.441 4.370 3.960 -0.052 0.000 0.298 294 G HA3 0.441 4.370 3.960 -0.052 0.000 0.298 294 G C -1.807 173.100 174.900 0.011 0.000 1.385 294 G CA -0.166 44.946 45.100 0.020 0.000 0.856 294 G HN 0.673 nan 8.290 nan 0.000 0.584 295 I N -0.182 120.392 120.570 0.007 0.000 2.569 295 I HA 0.665 4.804 4.170 -0.052 0.000 0.290 295 I C -0.325 175.786 176.117 -0.009 0.000 1.088 295 I CA -1.216 60.085 61.300 0.001 0.000 1.047 295 I CB 1.857 39.861 38.000 0.007 0.000 1.237 295 I HN 0.549 nan 8.210 nan 0.000 0.421 296 R N 7.788 128.283 120.500 -0.008 0.000 2.220 296 R HA 0.508 4.817 4.340 -0.052 0.000 0.340 296 R C -1.864 174.429 176.300 -0.011 0.000 1.076 296 R CA -0.011 56.083 56.100 -0.011 0.000 0.920 296 R CB 0.078 30.374 30.300 -0.007 0.000 1.062 296 R HN 0.599 nan 8.270 nan 0.000 0.469 297 L N 3.371 124.584 121.223 -0.018 0.000 2.322 297 L HA 0.648 4.957 4.340 -0.052 0.000 0.279 297 L C 0.101 176.967 176.870 -0.007 0.000 1.036 297 L CA -1.209 53.623 54.840 -0.014 0.000 0.807 297 L CB 1.940 43.982 42.059 -0.028 0.000 1.226 297 L HN 0.704 nan 8.230 nan 0.000 0.433 298 A N 3.044 125.866 122.820 0.003 0.000 2.274 298 A HA 0.590 4.879 4.320 -0.052 0.000 0.309 298 A C -0.219 177.378 177.584 0.023 0.000 1.226 298 A CA -0.493 51.549 52.037 0.009 0.000 0.853 298 A CB 0.778 19.784 19.000 0.011 0.000 1.146 298 A HN 0.428 nan 8.150 nan 0.000 0.518 299 V N 3.035 122.962 119.914 0.022 0.000 2.637 299 V HA 0.396 4.485 4.120 -0.052 0.000 0.296 299 V C 1.034 177.157 176.094 0.049 0.000 1.046 299 V CA 0.526 62.851 62.300 0.042 0.000 1.066 299 V CB 0.776 32.612 31.823 0.022 0.000 0.968 299 V HN 1.072 nan 8.190 nan 0.000 0.483 300 T N 3.103 117.715 114.554 0.097 0.000 2.942 300 T HA 0.738 5.057 4.350 -0.052 0.000 0.289 300 T C -0.592 174.142 174.700 0.056 0.000 1.044 300 T CA -1.000 61.157 62.100 0.095 0.000 1.023 300 T CB 2.128 71.083 68.868 0.145 0.000 1.123 300 T HN 0.721 nan 8.240 nan 0.000 0.512 301 R N 1.661 122.163 120.500 0.004 0.000 2.575 301 R HA 0.578 4.887 4.340 -0.052 0.000 0.293 301 R C -1.150 175.132 176.300 -0.030 0.000 0.983 301 R CA -0.850 55.185 56.100 -0.108 0.000 0.887 301 R CB 1.321 31.547 30.300 -0.123 0.000 1.184 301 R HN 0.730 nan 8.270 nan 0.000 0.445 302 L N 3.409 124.613 121.223 -0.032 0.000 2.426 302 L HA 0.297 4.606 4.340 -0.052 0.000 0.271 302 L C 0.140 177.007 176.870 -0.005 0.000 1.169 302 L CA 0.472 55.337 54.840 0.041 0.000 0.836 302 L CB 1.064 43.182 42.059 0.099 0.000 1.112 302 L HN 0.700 nan 8.230 nan 0.000 0.465 303 E N 0.641 120.844 120.200 0.006 0.000 2.433 303 E HA 0.681 5.000 4.350 -0.052 0.000 0.273 303 E C -0.355 176.244 176.600 -0.001 0.000 0.950 303 E CA -0.445 55.951 56.400 -0.006 0.000 0.796 303 E CB 2.059 31.754 29.700 -0.010 0.000 1.330 303 E HN 0.726 nan 8.360 nan 0.000 0.455 304 G N 0.144 108.940 108.800 -0.006 0.000 2.828 304 G HA2 -0.171 3.757 3.960 -0.052 0.000 0.463 304 G HA3 -0.171 3.757 3.960 -0.052 0.000 0.463 304 G C -0.880 174.018 174.900 -0.005 0.000 1.394 304 G CA -0.387 44.710 45.100 -0.005 0.000 0.862 304 G HN 0.316 nan 8.290 nan 0.000 0.540 305 I N 0.766 121.333 120.570 -0.005 0.000 2.910 305 I HA 0.765 4.904 4.170 -0.052 0.000 0.310 305 I C 1.658 177.772 176.117 -0.005 0.000 1.043 305 I CA 0.533 61.830 61.300 -0.005 0.000 1.053 305 I CB 0.953 38.949 38.000 -0.006 0.000 1.242 305 I HN 2.161 nan 8.210 nan 0.000 0.452 306 G N 1.981 110.778 108.800 -0.005 0.000 2.699 306 G HA2 -0.342 3.587 3.960 -0.052 0.000 0.347 306 G HA3 -0.342 3.587 3.960 -0.052 0.000 0.347 306 G C 0.789 175.684 174.900 -0.008 0.000 1.225 306 G CA 0.964 46.060 45.100 -0.006 0.000 0.973 306 G HN 0.747 nan 8.290 nan 0.000 0.551 307 E N 1.341 121.536 120.200 -0.010 0.000 2.489 307 E HA 0.419 4.738 4.350 -0.052 0.000 0.193 307 E C 1.939 178.532 176.600 -0.012 0.000 1.057 307 E CA 0.450 56.843 56.400 -0.013 0.000 0.866 307 E CB 0.222 29.913 29.700 -0.014 0.000 0.916 307 E HN 0.618 nan 8.360 nan 0.000 0.500 308 A N 1.601 124.416 122.820 -0.009 0.000 2.500 308 A HA 0.067 4.355 4.320 -0.052 0.000 0.267 308 A C 0.850 178.432 177.584 -0.004 0.000 1.290 308 A CA -0.354 51.678 52.037 -0.008 0.000 0.928 308 A CB -0.295 18.700 19.000 -0.008 0.000 1.066 308 A HN 0.145 nan 8.150 nan 0.000 0.516 309 T N -0.636 113.918 114.554 0.000 0.000 2.814 309 T HA 0.530 4.849 4.350 -0.052 0.000 0.297 309 T C -0.128 174.580 174.700 0.014 0.000 0.956 309 T CA -0.314 61.792 62.100 0.010 0.000 1.123 309 T CB 0.606 69.485 68.868 0.019 0.000 0.902 309 T HN 0.413 nan 8.240 nan 0.000 0.528 310 R N 1.943 122.452 120.500 0.017 0.000 2.437 310 R HA 0.664 4.973 4.340 -0.052 0.000 0.310 310 R C -0.063 176.257 176.300 0.034 0.000 0.955 310 R CA -0.819 55.292 56.100 0.019 0.000 0.851 310 R CB 1.804 32.109 30.300 0.009 0.000 1.161 310 R HN 0.865 nan 8.270 nan 0.000 0.446 311 A N 2.478 125.327 122.820 0.048 0.000 2.407 311 A HA 0.443 4.732 4.320 -0.052 0.000 0.248 311 A C 0.183 177.793 177.584 0.042 0.000 1.082 311 A CA -0.465 51.614 52.037 0.070 0.000 0.785 311 A CB 0.504 19.564 19.000 0.099 0.000 1.020 311 A HN 0.597 nan 8.150 nan 0.000 0.489 312 V N 0.100 120.034 119.914 0.035 0.000 2.656 312 V HA 0.750 4.839 4.120 -0.052 0.000 0.307 312 V C -2.843 173.261 176.094 0.017 0.000 1.051 312 V CA -2.529 59.781 62.300 0.017 0.000 0.893 312 V CB 1.786 33.611 31.823 0.004 0.000 0.999 312 V HN 0.764 nan 8.190 nan 0.000 0.426 313 P HA 0.161 nan 4.420 nan 0.000 0.269 313 P C 0.719 178.018 177.300 -0.000 0.000 1.209 313 P CA 0.560 63.667 63.100 0.011 0.000 0.776 313 P CB 1.067 32.772 31.700 0.008 0.000 0.876 314 T N -1.610 112.942 114.554 -0.004 0.000 3.040 314 T HA 0.284 4.603 4.350 -0.052 0.000 0.252 314 T C 1.274 175.967 174.700 -0.013 0.000 1.064 314 T CA 1.037 63.128 62.100 -0.016 0.000 1.110 314 T CB -0.433 68.420 68.868 -0.026 0.000 0.921 314 T HN 0.596 nan 8.240 nan 0.000 0.480 315 G N 0.712 109.508 108.800 -0.007 0.000 2.428 315 G HA2 -0.119 3.810 3.960 -0.052 0.000 0.199 315 G HA3 -0.119 3.810 3.960 -0.052 0.000 0.199 315 G C -0.365 174.532 174.900 -0.006 0.000 1.005 315 G CA -0.125 44.971 45.100 -0.007 0.000 0.671 315 G HN 0.566 nan 8.290 nan 0.000 0.485 316 D N 0.579 120.974 120.400 -0.007 0.000 2.339 316 D HA 0.539 5.148 4.640 -0.052 0.000 0.245 316 D C 0.712 177.010 176.300 -0.004 0.000 1.115 316 D CA 0.839 54.835 54.000 -0.007 0.000 0.917 316 D CB 2.014 42.809 40.800 -0.010 0.000 1.192 316 D HN 1.034 nan 8.370 nan 0.000 0.428 317 V N -1.339 118.571 119.914 -0.007 0.000 3.130 317 V HA 0.723 4.812 4.120 -0.052 0.000 0.310 317 V C -0.999 175.086 176.094 -0.015 0.000 1.158 317 V CA -0.838 61.457 62.300 -0.008 0.000 1.029 317 V CB 2.160 33.979 31.823 -0.008 0.000 1.057 317 V HN 0.548 nan 8.190 nan 0.000 0.436 318 E N 0.977 121.165 120.200 -0.021 0.000 2.278 318 E HA 0.424 4.743 4.350 -0.052 0.000 0.272 318 E C -1.836 174.741 176.600 -0.038 0.000 0.890 318 E CA -0.652 55.727 56.400 -0.035 0.000 0.770 318 E CB 2.087 31.757 29.700 -0.050 0.000 1.212 318 E HN 0.858 nan 8.360 nan 0.000 0.415 319 D N 3.736 124.115 120.400 -0.036 0.000 2.280 319 D HA 0.251 4.860 4.640 -0.052 0.000 0.243 319 D C -0.814 175.458 176.300 -0.046 0.000 1.129 319 D CA -0.287 53.695 54.000 -0.031 0.000 0.848 319 D CB 1.290 42.080 40.800 -0.018 0.000 1.107 319 D HN 0.220 nan 8.370 nan 0.000 0.471 320 L N 5.039 126.234 121.223 -0.047 0.000 2.353 320 L HA 0.430 4.739 4.340 -0.052 0.000 0.270 320 L C -2.669 174.198 176.870 -0.005 0.000 1.003 320 L CA -2.082 52.719 54.840 -0.064 0.000 0.862 320 L CB 1.462 43.439 42.059 -0.136 0.000 1.221 320 L HN 0.042 nan 8.230 nan 0.000 0.430 321 P HA 0.270 nan 4.420 nan 0.000 0.265 321 P C -0.964 176.389 177.300 0.088 0.000 1.187 321 P CA -0.017 63.112 63.100 0.050 0.000 0.766 321 P CB 0.379 32.111 31.700 0.053 0.000 0.820 322 C N -0.521 118.824 119.300 0.074 0.000 3.045 322 C HA 0.649 5.078 4.460 -0.052 0.000 0.338 322 C C 0.683 175.709 174.990 0.061 0.000 1.267 322 C CA -0.251 58.821 59.018 0.089 0.000 1.177 322 C CB 0.968 28.777 27.740 0.115 0.000 1.380 322 C HN 0.639 nan 8.230 nan 0.000 0.469 323 G N 0.093 108.928 108.800 0.059 0.000 3.774 323 G HA2 0.554 4.483 3.960 -0.052 0.000 0.287 323 G HA3 0.554 4.483 3.960 -0.052 0.000 0.287 323 G C -0.523 174.412 174.900 0.059 0.000 1.030 323 G CA -0.037 45.092 45.100 0.049 0.000 0.824 323 G HN 0.823 nan 8.290 nan 0.000 0.518 324 L N 0.731 121.991 121.223 0.061 0.000 2.639 324 L HA 0.358 4.667 4.340 -0.052 0.000 0.264 324 L C -1.287 175.618 176.870 0.059 0.000 0.948 324 L CA -0.709 54.178 54.840 0.077 0.000 0.912 324 L CB 2.764 44.858 42.059 0.058 0.000 1.294 324 L HN -0.212 nan 8.230 nan 0.000 0.412 325 V N 4.893 124.841 119.914 0.057 0.000 2.350 325 V HA 0.444 4.533 4.120 -0.052 0.000 0.285 325 V C -0.161 175.970 176.094 0.061 0.000 1.014 325 V CA -0.288 62.037 62.300 0.042 0.000 0.831 325 V CB 2.035 33.870 31.823 0.019 0.000 1.000 325 V HN 0.504 nan 8.190 nan 0.000 0.433 326 L N 4.221 125.472 121.223 0.047 0.000 2.287 326 L HA 0.539 4.848 4.340 -0.052 0.000 0.287 326 L C 0.350 177.259 176.870 0.065 0.000 1.022 326 L CA -0.059 54.811 54.840 0.050 0.000 0.814 326 L CB 1.942 43.970 42.059 -0.051 0.000 1.217 326 L HN 0.690 nan 8.230 nan 0.000 0.420 327 S N 1.315 117.070 115.700 0.091 0.000 2.442 327 S HA 0.380 4.819 4.470 -0.052 0.000 0.297 327 S C 0.523 175.209 174.600 0.144 0.000 1.131 327 S CA -0.282 57.981 58.200 0.106 0.000 1.092 327 S CB 1.197 64.466 63.200 0.116 0.000 0.998 327 S HN 0.668 nan 8.310 nan 0.000 0.478 328 S N 3.431 119.213 115.700 0.136 0.000 2.819 328 S HA 0.116 4.555 4.470 -0.052 0.000 0.249 328 S C 0.643 175.300 174.600 0.095 0.000 1.030 328 S CA -0.384 57.921 58.200 0.175 0.000 1.052 328 S CB -0.679 62.614 63.200 0.155 0.000 1.017 328 S HN 0.813 nan 8.310 nan 0.000 0.576 329 I N 0.515 121.130 120.570 0.076 0.000 3.535 329 I HA 0.617 4.756 4.170 -0.052 0.000 0.307 329 I C 0.774 176.870 176.117 -0.035 0.000 1.200 329 I CA -0.271 61.035 61.300 0.010 0.000 1.193 329 I CB -1.196 36.820 38.000 0.027 0.000 1.003 329 I HN 0.424 nan 8.210 nan 0.000 0.505 330 G N 0.132 108.873 108.800 -0.099 0.000 2.350 330 G HA2 0.197 4.126 3.960 -0.052 0.000 0.274 330 G HA3 0.197 4.126 3.960 -0.052 0.000 0.274 330 G C -1.254 173.698 174.900 0.087 0.000 1.621 330 G CA -1.024 43.996 45.100 -0.134 0.000 0.935 330 G HN 0.055 nan 8.290 nan 0.000 0.694 331 Y N 0.689 120.986 120.300 -0.005 0.000 2.496 331 Y HA 0.877 5.394 4.550 -0.054 0.000 0.331 331 Y C 0.573 176.482 175.900 0.015 0.000 1.140 331 Y CA -1.899 56.229 58.100 0.046 0.000 1.166 331 Y CB 2.313 40.820 38.460 0.078 0.000 1.249 331 Y HN 0.685 nan 8.280 nan 0.000 0.479 332 K N 0.050 120.596 120.400 0.243 0.000 2.523 332 K HA 0.583 4.871 4.320 -0.052 0.000 0.257 332 K C -0.878 175.864 176.600 0.238 0.000 0.932 332 K CA -0.451 55.942 56.287 0.178 0.000 0.812 332 K CB 1.716 34.299 32.500 0.139 0.000 1.326 332 K HN 0.711 nan 8.250 nan 0.000 0.433 333 S N 1.451 117.319 115.700 0.281 0.000 2.600 333 S HA 0.283 4.722 4.470 -0.052 0.000 0.265 333 S C -0.411 174.393 174.600 0.341 0.000 1.325 333 S CA -0.560 57.846 58.200 0.344 0.000 1.002 333 S CB 0.519 63.945 63.200 0.376 0.000 0.921 333 S HN 0.621 nan 8.310 nan 0.000 0.554 334 R N 0.509 121.126 120.500 0.196 0.000 2.711 334 R HA 0.622 4.931 4.340 -0.052 0.000 0.284 334 R C -3.320 172.755 176.300 -0.375 0.000 0.968 334 R CA -2.218 53.813 56.100 -0.115 0.000 0.924 334 R CB 0.451 30.723 30.300 -0.046 0.000 1.162 334 R HN 0.229 nan 8.270 nan 0.000 0.465 335 P HA 0.104 nan 4.420 nan 0.000 0.276 335 P C -0.065 177.045 177.300 -0.317 0.000 1.264 335 P CA -0.290 62.412 63.100 -0.664 0.000 0.769 335 P CB 0.850 32.098 31.700 -0.755 0.000 0.840 336 I N 1.453 121.866 120.570 -0.260 0.000 2.585 336 I HA 0.103 4.242 4.170 -0.052 0.000 0.254 336 I C 0.264 176.261 176.117 -0.200 0.000 1.129 336 I CA 1.031 62.150 61.300 -0.302 0.000 1.455 336 I CB 0.396 38.050 38.000 -0.576 0.000 1.111 336 I HN 0.255 nan 8.210 nan 0.000 0.433 337 D N -0.685 119.632 120.400 -0.138 0.000 2.581 337 D HA 0.248 4.857 4.640 -0.052 0.000 0.232 337 D C -2.007 174.259 176.300 -0.057 0.000 1.143 337 D CA -1.483 52.463 54.000 -0.090 0.000 0.881 337 D CB 2.305 43.058 40.800 -0.077 0.000 1.500 337 D HN -0.126 nan 8.370 nan 0.000 0.458 338 P HA -0.112 nan 4.420 nan 0.000 0.216 338 P C 1.178 178.476 177.300 -0.005 0.000 1.153 338 P CA 1.062 64.148 63.100 -0.023 0.000 0.848 338 P CB 0.029 31.716 31.700 -0.021 0.000 0.787 339 S N -1.153 114.544 115.700 -0.004 0.000 2.603 339 S HA 0.039 4.478 4.470 -0.052 0.000 0.229 339 S C 0.805 175.418 174.600 0.023 0.000 0.972 339 S CA -0.141 58.063 58.200 0.007 0.000 0.935 339 S CB -1.004 62.197 63.200 0.001 0.000 0.769 339 S HN -0.089 nan 8.310 nan 0.000 0.536 340 V N 3.821 123.755 119.914 0.033 0.000 2.383 340 V HA 0.394 4.483 4.120 -0.052 0.000 0.275 340 V C -2.171 173.987 176.094 0.108 0.000 1.036 340 V CA -2.020 60.321 62.300 0.069 0.000 0.889 340 V CB 0.784 32.658 31.823 0.085 0.000 0.985 340 V HN 0.256 nan 8.190 nan 0.000 0.459 341 P HA 0.206 nan 4.420 nan 0.000 0.268 341 P C -1.023 176.430 177.300 0.254 0.000 1.208 341 P CA 0.102 63.281 63.100 0.133 0.000 0.777 341 P CB 0.257 32.003 31.700 0.076 0.000 0.875 342 F N 1.192 121.160 119.950 0.029 0.000 2.615 342 F HA 0.277 4.771 4.527 -0.055 0.000 0.312 342 F C -1.407 174.407 175.800 0.023 0.000 1.119 342 F CA -0.929 57.093 58.000 0.036 0.000 0.979 342 F CB 1.758 40.787 39.000 0.047 0.000 1.266 342 F HN 0.130 nan 8.300 nan 0.000 0.444 343 D N 7.690 127.654 120.400 -0.727 0.000 2.472 343 D HA 0.367 4.976 4.640 -0.052 0.000 0.234 343 D C -1.920 173.895 176.300 -0.809 0.000 1.088 343 D CA -2.448 51.231 54.000 -0.535 0.000 0.882 343 D CB 1.835 42.435 40.800 -0.333 0.000 1.037 343 D HN 0.240 nan 8.370 nan 0.000 0.520 344 P HA -0.167 nan 4.420 nan 0.000 0.222 344 P C 1.149 178.372 177.300 -0.128 0.000 1.147 344 P CA 0.758 63.735 63.100 -0.205 0.000 0.790 344 P CB 0.645 32.385 31.700 0.068 0.000 0.780 345 K N 1.558 121.872 120.400 -0.144 0.000 1.967 345 K HA -0.070 4.219 4.320 -0.052 0.000 0.212 345 K C 1.956 178.494 176.600 -0.104 0.000 1.044 345 K CA 1.510 57.741 56.287 -0.093 0.000 0.942 345 K CB -1.379 31.071 32.500 -0.083 0.000 0.726 345 K HN 0.084 nan 8.250 nan 0.000 0.440 346 L N 0.407 121.542 121.223 -0.146 0.000 2.627 346 L HA 0.281 4.590 4.340 -0.052 0.000 0.233 346 L C 0.872 177.655 176.870 -0.144 0.000 1.144 346 L CA 0.155 54.917 54.840 -0.129 0.000 0.892 346 L CB -0.835 41.148 42.059 -0.125 0.000 1.039 346 L HN 0.568 nan 8.230 nan 0.000 0.442 347 G N 1.278 109.961 108.800 -0.196 0.000 2.422 347 G HA2 -0.250 3.679 3.960 -0.052 0.000 0.301 347 G HA3 -0.250 3.679 3.960 -0.052 0.000 0.301 347 G C -0.187 174.661 174.900 -0.087 0.000 0.981 347 G CA 0.728 45.763 45.100 -0.108 0.000 0.994 347 G HN 0.257 nan 8.290 nan 0.000 0.514 348 V N -0.781 118.947 119.914 -0.310 0.000 3.078 348 V HA 0.640 4.729 4.120 -0.052 0.000 0.311 348 V C 0.186 176.212 176.094 -0.114 0.000 1.138 348 V CA -0.825 61.417 62.300 -0.098 0.000 1.007 348 V CB 2.471 34.243 31.823 -0.086 0.000 1.045 348 V HN 0.331 nan 8.190 nan 0.000 0.432 349 V N 6.772 126.728 119.914 0.070 0.000 2.389 349 V HA 0.292 4.380 4.120 -0.052 0.000 0.264 349 V C -2.103 174.006 176.094 0.025 0.000 1.049 349 V CA -1.575 60.795 62.300 0.117 0.000 0.932 349 V CB 1.078 33.000 31.823 0.165 0.000 1.011 349 V HN 0.804 nan 8.190 nan 0.000 0.475 350 P HA -0.024 nan 4.420 nan 0.000 0.257 350 P C -0.608 176.686 177.300 -0.010 0.000 1.162 350 P CA 0.604 63.690 63.100 -0.023 0.000 0.762 350 P CB 0.074 31.760 31.700 -0.024 0.000 0.753 351 N N 1.462 120.153 118.700 -0.015 0.000 2.708 351 N HA 0.573 5.282 4.740 -0.052 0.000 0.257 351 N C -1.255 174.248 175.510 -0.013 0.000 1.373 351 N CA -0.972 52.069 53.050 -0.014 0.000 0.843 351 N CB 1.084 39.571 38.487 0.000 0.000 1.503 351 N HN 0.056 nan 8.380 nan 0.000 0.504 352 M N 1.986 121.579 119.600 -0.013 0.000 2.006 352 M HA 0.307 4.756 4.480 -0.052 0.000 0.314 352 M C -0.704 175.604 176.300 0.012 0.000 0.926 352 M CA 0.185 55.481 55.300 -0.006 0.000 0.906 352 M CB -0.202 32.389 32.600 -0.014 0.000 1.422 352 M HN 0.862 nan 8.290 nan 0.000 0.397 353 E N 2.412 122.624 120.200 0.020 0.000 2.722 353 E HA -0.222 4.096 4.350 -0.052 0.000 0.265 353 E C 0.830 177.472 176.600 0.069 0.000 1.081 353 E CA 1.355 57.778 56.400 0.037 0.000 0.781 353 E CB -1.937 27.784 29.700 0.034 0.000 1.372 353 E HN 1.220 nan 8.360 nan 0.000 0.423 354 G N -0.398 108.444 108.800 0.069 0.000 2.213 354 G HA2 -0.307 3.621 3.960 -0.052 0.000 0.226 354 G HA3 -0.307 3.621 3.960 -0.052 0.000 0.226 354 G C 0.218 175.181 174.900 0.105 0.000 0.992 354 G CA 0.122 45.298 45.100 0.126 0.000 0.632 354 G HN 0.201 nan 8.290 nan 0.000 0.511 355 R N 0.790 121.286 120.500 -0.007 0.000 2.221 355 R HA 0.490 4.799 4.340 -0.052 0.000 0.327 355 R C 0.238 176.445 176.300 -0.155 0.000 1.033 355 R CA -0.467 55.503 56.100 -0.216 0.000 0.887 355 R CB 1.887 32.087 30.300 -0.168 0.000 1.057 355 R HN 0.099 nan 8.270 nan 0.000 0.455 356 V N 4.081 123.877 119.914 -0.197 0.000 2.637 356 V HA -0.028 4.060 4.120 -0.052 0.000 0.296 356 V C 0.817 176.863 176.094 -0.081 0.000 1.046 356 V CA -0.297 61.948 62.300 -0.092 0.000 1.066 356 V CB 1.392 33.181 31.823 -0.057 0.000 0.968 356 V HN 0.479 nan 8.190 nan 0.000 0.483 357 V N 6.017 125.904 119.914 -0.044 0.000 2.441 357 V HA 0.016 4.105 4.120 -0.052 0.000 0.279 357 V C 0.790 176.865 176.094 -0.031 0.000 0.990 357 V CA 0.743 63.022 62.300 -0.036 0.000 1.116 357 V CB -0.731 31.079 31.823 -0.023 0.000 0.977 357 V HN 1.115 nan 8.190 nan 0.000 0.470 358 D N 2.658 123.034 120.400 -0.040 0.000 3.068 358 D HA -0.137 4.472 4.640 -0.052 0.000 0.218 358 D C -0.172 176.109 176.300 -0.033 0.000 1.145 358 D CA 1.027 55.007 54.000 -0.032 0.000 0.896 358 D CB -1.003 39.786 40.800 -0.019 0.000 1.105 358 D HN 0.481 nan 8.370 nan 0.000 0.423 359 V N 0.401 120.284 119.914 -0.050 0.000 2.465 359 V HA 0.272 4.361 4.120 -0.052 0.000 0.263 359 V C -2.066 173.984 176.094 -0.073 0.000 0.981 359 V CA -1.359 60.914 62.300 -0.045 0.000 0.838 359 V CB 1.521 33.325 31.823 -0.031 0.000 1.068 359 V HN -0.130 nan 8.190 nan 0.000 0.458 360 P HA 0.084 nan 4.420 nan 0.000 0.264 360 P C 1.228 178.515 177.300 -0.021 0.000 1.173 360 P CA 1.718 64.791 63.100 -0.044 0.000 0.761 360 P CB 0.560 32.264 31.700 0.006 0.000 0.794 361 G N 0.758 109.561 108.800 0.005 0.000 2.184 361 G HA2 -0.266 3.662 3.960 -0.052 0.000 0.264 361 G HA3 -0.266 3.662 3.960 -0.052 0.000 0.264 361 G C -0.261 174.713 174.900 0.124 0.000 0.975 361 G CA 0.182 45.377 45.100 0.158 0.000 0.642 361 G HN 0.612 nan 8.290 nan 0.000 0.536 362 L N 1.242 122.390 121.223 -0.126 0.000 2.295 362 L HA 0.790 5.099 4.340 -0.052 0.000 0.281 362 L C -0.246 176.468 176.870 -0.260 0.000 1.018 362 L CA -1.634 53.165 54.840 -0.068 0.000 0.841 362 L CB 0.373 42.410 42.059 -0.037 0.000 1.218 362 L HN 0.136 nan 8.230 nan 0.000 0.424 363 Y N 3.133 123.461 120.300 0.048 0.000 2.565 363 Y HA 0.740 5.267 4.550 -0.040 0.000 0.325 363 Y C 0.540 176.467 175.900 0.044 0.000 1.221 363 Y CA -0.555 57.571 58.100 0.044 0.000 1.316 363 Y CB 1.421 39.907 38.460 0.043 0.000 1.404 363 Y HN 0.703 nan 8.280 nan 0.000 0.527 364 C N -0.413 119.009 119.300 0.203 0.000 3.170 364 C HA 0.917 5.346 4.460 -0.052 0.000 0.319 364 C C -0.753 174.300 174.990 0.105 0.000 1.260 364 C CA -0.882 58.206 59.018 0.117 0.000 1.374 364 C CB 1.022 28.800 27.740 0.064 0.000 1.739 364 C HN 1.039 nan 8.230 nan 0.000 0.479 365 S N 1.155 116.897 115.700 0.070 0.000 2.552 365 S HA 0.909 5.347 4.470 -0.052 0.000 0.272 365 S C -0.076 174.561 174.600 0.062 0.000 1.150 365 S CA 0.742 58.984 58.200 0.070 0.000 0.849 365 S CB 0.885 64.133 63.200 0.080 0.000 1.113 365 S HN 3.266 nan 8.310 nan 0.000 0.458 366 G N 1.438 110.291 108.800 0.088 0.000 2.568 366 G HA2 -0.212 3.717 3.960 -0.052 0.000 0.222 366 G HA3 -0.212 3.717 3.960 -0.052 0.000 0.222 366 G C 0.228 175.279 174.900 0.251 0.000 1.321 366 G CA 0.244 45.419 45.100 0.124 0.000 0.893 366 G HN 1.031 nan 8.290 nan 0.000 0.569 367 W N -0.367 120.945 121.300 0.020 0.000 2.350 367 W HA 0.064 4.689 4.660 -0.059 0.000 0.289 367 W C 2.848 179.358 176.519 -0.016 0.000 1.215 367 W CA 1.478 58.837 57.345 0.023 0.000 1.236 367 W CB -1.234 28.264 29.460 0.064 0.000 1.130 367 W HN 0.485 nan 8.180 nan 0.000 0.541 368 V N 0.679 120.676 119.914 0.139 0.000 2.913 368 V HA -0.212 3.877 4.120 -0.052 0.000 0.260 368 V C 2.306 178.409 176.094 0.014 0.000 1.098 368 V CA 2.132 64.421 62.300 -0.019 0.000 1.121 368 V CB -0.403 31.208 31.823 -0.353 0.000 0.714 368 V HN 0.160 nan 8.190 nan 0.000 0.487 369 K N -0.811 119.617 120.400 0.046 0.000 2.166 369 K HA 0.007 4.296 4.320 -0.052 0.000 0.201 369 K C 1.889 178.511 176.600 0.037 0.000 1.052 369 K CA 0.513 56.825 56.287 0.043 0.000 0.969 369 K CB 0.117 32.650 32.500 0.056 0.000 0.761 369 K HN 0.220 nan 8.250 nan 0.000 0.459 370 R N -0.032 120.501 120.500 0.054 0.000 2.476 370 R HA 0.257 4.565 4.340 -0.052 0.000 0.276 370 R C 0.052 176.339 176.300 -0.021 0.000 0.941 370 R CA 0.628 56.741 56.100 0.022 0.000 1.088 370 R CB 1.046 31.372 30.300 0.042 0.000 1.216 370 R HN 0.400 nan 8.270 nan 0.000 0.533 371 G N 1.934 110.714 108.800 -0.034 0.000 2.612 371 G HA2 -0.140 3.789 3.960 -0.052 0.000 0.686 371 G HA3 -0.140 3.789 3.960 -0.052 0.000 0.686 371 G C -2.616 172.090 174.900 -0.323 0.000 1.274 371 G CA -0.825 44.199 45.100 -0.128 0.000 0.849 371 G HN -0.101 nan 8.290 nan 0.000 0.595 372 P HA 0.157 nan 4.420 nan 0.000 0.244 372 P C 1.189 177.805 177.300 -1.141 0.000 1.632 372 P CA 0.895 63.170 63.100 -1.374 0.000 0.944 372 P CB -0.242 30.862 31.700 -0.993 0.000 1.569 373 T N -3.752 110.465 114.554 -0.563 0.000 2.983 373 T HA 0.141 4.460 4.350 -0.052 0.000 0.250 373 T C 1.370 176.064 174.700 -0.010 0.000 1.037 373 T CA 0.358 62.314 62.100 -0.240 0.000 1.142 373 T CB -0.748 68.034 68.868 -0.143 0.000 0.876 373 T HN 0.143 nan 8.240 nan 0.000 0.455 374 G N 2.258 111.135 108.800 0.128 0.000 2.614 374 G HA2 0.446 4.375 3.960 -0.052 0.000 0.239 374 G HA3 0.446 4.375 3.960 -0.052 0.000 0.239 374 G C 0.216 175.346 174.900 0.384 0.000 1.240 374 G CA -0.166 45.082 45.100 0.247 0.000 0.842 374 G HN 0.547 nan 8.290 nan 0.000 0.584 375 V N 0.410 120.465 119.914 0.235 0.000 3.463 375 V HA 0.444 4.533 4.120 -0.052 0.000 0.302 375 V C 1.715 177.907 176.094 0.163 0.000 1.097 375 V CA -0.692 61.736 62.300 0.212 0.000 1.003 375 V CB 0.915 32.821 31.823 0.138 0.000 1.229 375 V HN 0.688 nan 8.190 nan 0.000 0.444 376 I N 0.606 121.252 120.570 0.127 0.000 2.264 376 I HA -0.213 3.926 4.170 -0.052 0.000 0.248 376 I C 2.639 178.797 176.117 0.068 0.000 1.111 376 I CA 2.197 63.571 61.300 0.124 0.000 1.382 376 I CB -0.660 37.425 38.000 0.142 0.000 1.060 376 I HN 0.998 nan 8.210 nan 0.000 0.418 377 T N -2.166 112.398 114.554 0.018 0.000 2.857 377 T HA -0.105 4.214 4.350 -0.052 0.000 0.266 377 T C 1.811 176.450 174.700 -0.103 0.000 1.048 377 T CA 1.632 63.691 62.100 -0.069 0.000 1.139 377 T CB -0.851 67.992 68.868 -0.041 0.000 0.874 377 T HN 0.276 nan 8.240 nan 0.000 0.455 378 T N 2.299 116.838 114.554 -0.026 0.000 2.674 378 T HA -0.118 4.201 4.350 -0.052 0.000 0.265 378 T C 2.286 176.959 174.700 -0.044 0.000 1.039 378 T CA 1.838 63.926 62.100 -0.020 0.000 1.150 378 T CB -1.172 67.725 68.868 0.048 0.000 0.864 378 T HN 0.444 nan 8.240 nan 0.000 0.427 379 T N 2.510 117.077 114.554 0.021 0.000 2.685 379 T HA -0.181 4.138 4.350 -0.052 0.000 0.268 379 T C 1.915 176.551 174.700 -0.107 0.000 1.034 379 T CA 1.637 63.756 62.100 0.031 0.000 1.149 379 T CB -0.468 68.451 68.868 0.086 0.000 0.860 379 T HN 0.319 nan 8.240 nan 0.000 0.449 380 M N 1.319 120.756 119.600 -0.271 0.000 2.115 380 M HA -0.214 4.235 4.480 -0.052 0.000 0.258 380 M C 2.627 178.311 176.300 -1.026 0.000 1.071 380 M CA 2.566 57.360 55.300 -0.844 0.000 1.100 380 M CB -0.657 31.262 32.600 -1.136 0.000 1.292 380 M HN 0.465 nan 8.290 nan 0.000 0.415 381 T N -2.362 111.783 114.554 -0.680 0.000 2.708 381 T HA -0.228 4.091 4.350 -0.052 0.000 0.266 381 T C 1.374 175.914 174.700 -0.267 0.000 1.037 381 T CA 1.944 63.757 62.100 -0.478 0.000 1.146 381 T CB -1.012 67.736 68.868 -0.201 0.000 0.865 381 T HN 0.638 nan 8.240 nan 0.000 0.435 382 D N 1.074 121.370 120.400 -0.174 0.000 2.144 382 D HA -0.085 4.524 4.640 -0.052 0.000 0.199 382 D C 2.189 178.462 176.300 -0.044 0.000 0.984 382 D CA 1.230 55.190 54.000 -0.067 0.000 0.834 382 D CB -0.358 40.431 40.800 -0.019 0.000 0.955 382 D HN 0.399 nan 8.370 nan 0.000 0.465 383 S N -0.781 114.870 115.700 -0.082 0.000 2.402 383 S HA -0.056 4.383 4.470 -0.052 0.000 0.229 383 S C 1.369 176.047 174.600 0.129 0.000 1.021 383 S CA 0.373 58.589 58.200 0.026 0.000 0.974 383 S CB -0.304 62.939 63.200 0.072 0.000 0.800 383 S HN 0.311 nan 8.310 nan 0.000 0.484 384 F N 1.604 121.527 119.950 -0.047 0.000 2.407 384 F HA 0.158 4.627 4.527 -0.098 0.000 0.299 384 F C 1.801 177.418 175.800 -0.305 0.000 1.097 384 F CA -0.255 57.646 58.000 -0.164 0.000 1.422 384 F CB -1.086 37.870 39.000 -0.074 0.000 1.067 384 F HN 0.169 nan 8.300 nan 0.000 0.539 385 L N -1.028 120.202 121.223 0.012 0.000 2.109 385 L HA -0.166 4.143 4.340 -0.052 0.000 0.207 385 L C 2.335 179.179 176.870 -0.042 0.000 1.086 385 L CA 1.409 56.229 54.840 -0.033 0.000 0.760 385 L CB -1.155 40.902 42.059 -0.003 0.000 0.910 385 L HN 0.056 nan 8.230 nan 0.000 0.437 386 T N -0.208 114.343 114.554 -0.004 0.000 2.777 386 T HA -0.110 4.209 4.350 -0.052 0.000 0.266 386 T C 1.806 176.477 174.700 -0.048 0.000 1.040 386 T CA 1.390 63.507 62.100 0.029 0.000 1.141 386 T CB -0.370 68.544 68.868 0.076 0.000 0.868 386 T HN 0.552 nan 8.240 nan 0.000 0.444 387 G N 0.707 109.450 108.800 -0.095 0.000 2.422 387 G HA2 -0.196 3.733 3.960 -0.052 0.000 0.218 387 G HA3 -0.196 3.733 3.960 -0.052 0.000 0.218 387 G C 1.507 176.299 174.900 -0.179 0.000 1.146 387 G CA 0.463 45.497 45.100 -0.110 0.000 0.769 387 G HN 0.470 nan 8.290 nan 0.000 0.547 388 Q N -0.233 119.372 119.800 -0.325 0.000 2.050 388 Q HA -0.100 4.209 4.340 -0.052 0.000 0.202 388 Q C 2.682 178.663 176.000 -0.031 0.000 0.980 388 Q CA 1.147 56.859 55.803 -0.151 0.000 0.840 388 Q CB -0.220 28.417 28.738 -0.169 0.000 0.898 388 Q HN 0.443 nan 8.270 nan 0.000 0.424 389 I N 1.010 121.571 120.570 -0.015 0.000 2.099 389 I HA -0.296 3.843 4.170 -0.052 0.000 0.239 389 I C 2.479 178.611 176.117 0.024 0.000 1.066 389 I CA 1.290 62.624 61.300 0.057 0.000 1.324 389 I CB -1.647 36.452 38.000 0.165 0.000 1.037 389 I HN 0.285 nan 8.210 nan 0.000 0.401 390 L N 0.690 121.799 121.223 -0.189 0.000 1.990 390 L HA -0.236 4.073 4.340 -0.052 0.000 0.213 390 L C 2.611 179.371 176.870 -0.183 0.000 1.072 390 L CA 1.702 56.211 54.840 -0.551 0.000 0.755 390 L CB -0.205 41.294 42.059 -0.933 0.000 0.889 390 L HN 0.181 nan 8.230 nan 0.000 0.432 391 L N -0.502 120.681 121.223 -0.067 0.000 2.275 391 L HA -0.191 4.118 4.340 -0.052 0.000 0.215 391 L C 2.544 179.448 176.870 0.056 0.000 1.119 391 L CA 0.902 55.757 54.840 0.025 0.000 0.790 391 L CB -0.449 41.680 42.059 0.117 0.000 0.919 391 L HN 0.452 nan 8.230 nan 0.000 0.443 392 Q N 0.524 120.360 119.800 0.060 0.000 2.049 392 Q HA -0.182 4.127 4.340 -0.052 0.000 0.198 392 Q C 1.687 177.753 176.000 0.110 0.000 0.971 392 Q CA 1.689 57.540 55.803 0.080 0.000 0.833 392 Q CB -0.052 28.732 28.738 0.077 0.000 0.896 392 Q HN 0.326 nan 8.270 nan 0.000 0.434 393 D N 0.345 120.830 120.400 0.142 0.000 2.123 393 D HA -0.187 4.422 4.640 -0.052 0.000 0.196 393 D C 1.949 178.336 176.300 0.145 0.000 0.992 393 D CA 1.185 55.315 54.000 0.216 0.000 0.833 393 D CB -0.348 40.627 40.800 0.291 0.000 0.954 393 D HN 0.335 nan 8.370 nan 0.000 0.455 394 L N 0.811 122.082 121.223 0.080 0.000 2.012 394 L HA -0.218 4.091 4.340 -0.052 0.000 0.210 394 L C 2.284 179.159 176.870 0.010 0.000 1.073 394 L CA 1.655 56.509 54.840 0.024 0.000 0.748 394 L CB -0.097 41.947 42.059 -0.026 0.000 0.891 394 L HN -0.081 nan 8.230 nan 0.000 0.431 395 K N -0.491 119.932 120.400 0.038 0.000 2.211 395 K HA -0.102 4.187 4.320 -0.052 0.000 0.203 395 K C 1.685 178.280 176.600 -0.008 0.000 1.050 395 K CA 1.041 57.348 56.287 0.033 0.000 0.945 395 K CB -0.036 32.497 32.500 0.055 0.000 0.732 395 K HN 0.481 nan 8.250 nan 0.000 0.451 396 A N 0.219 123.030 122.820 -0.014 0.000 2.251 396 A HA 0.194 4.483 4.320 -0.052 0.000 0.209 396 A C 1.032 178.369 177.584 -0.411 0.000 1.187 396 A CA 0.701 52.676 52.037 -0.103 0.000 0.823 396 A CB -0.216 18.840 19.000 0.092 0.000 0.846 396 A HN 0.451 nan 8.150 nan 0.000 0.486 397 G N -0.832 107.807 108.800 -0.268 0.000 2.256 397 G HA2 -0.269 3.660 3.960 -0.052 0.000 0.272 397 G HA3 -0.269 3.660 3.960 -0.052 0.000 0.272 397 G C 0.073 174.766 174.900 -0.345 0.000 1.076 397 G CA 0.611 45.554 45.100 -0.263 0.000 0.882 397 G HN 0.798 nan 8.290 nan 0.000 0.497 398 H N -1.155 117.950 119.070 0.058 0.000 2.542 398 H HA 0.489 5.010 4.556 -0.059 0.000 0.283 398 H C 1.101 176.480 175.328 0.084 0.000 1.059 398 H CA -0.218 55.870 56.048 0.066 0.000 1.162 398 H CB 0.487 30.289 29.762 0.066 0.000 1.539 398 H HN 0.426 nan 8.280 nan 0.000 0.543 399 L N 1.734 123.046 121.223 0.148 0.000 2.333 399 L HA 0.412 4.721 4.340 -0.052 0.000 0.269 399 L C -1.971 174.980 176.870 0.134 0.000 1.010 399 L CA -2.530 52.405 54.840 0.158 0.000 0.818 399 L CB 1.292 43.453 42.059 0.169 0.000 1.306 399 L HN -0.002 nan 8.230 nan 0.000 0.430 400 P HA -0.006 nan 4.420 nan 0.000 0.264 400 P C -0.685 176.720 177.300 0.174 0.000 1.179 400 P CA 0.003 63.181 63.100 0.130 0.000 0.763 400 P CB 0.440 32.198 31.700 0.097 0.000 0.806 401 S N 0.379 116.143 115.700 0.106 0.000 2.745 401 S HA 0.738 5.177 4.470 -0.052 0.000 0.292 401 S C 0.907 175.572 174.600 0.109 0.000 1.133 401 S CA 0.022 58.277 58.200 0.093 0.000 0.998 401 S CB 1.331 64.552 63.200 0.036 0.000 1.087 401 S HN 0.920 nan 8.310 nan 0.000 0.551 402 G N 0.895 109.748 108.800 0.089 0.000 2.866 402 G HA2 -0.111 3.818 3.960 -0.052 0.000 0.274 402 G HA3 -0.111 3.818 3.960 -0.052 0.000 0.274 402 G C -2.877 172.115 174.900 0.153 0.000 1.413 402 G CA 0.001 45.152 45.100 0.085 0.000 0.997 402 G HN 1.029 nan 8.290 nan 0.000 0.559 403 P HA 0.766 nan 4.420 nan 0.000 0.319 403 P C -1.337 175.940 177.300 -0.039 0.000 1.523 403 P CA -0.762 62.393 63.100 0.091 0.000 1.207 403 P CB 2.201 33.915 31.700 0.025 0.000 1.493 404 R N 2.476 122.905 120.500 -0.119 0.000 2.725 404 R HA 0.410 4.719 4.340 -0.052 0.000 0.277 404 R C -1.991 174.186 176.300 -0.205 0.000 0.987 404 R CA -1.575 54.350 56.100 -0.291 0.000 0.901 404 R CB 2.201 32.149 30.300 -0.586 0.000 1.207 404 R HN 0.275 nan 8.270 nan 0.000 0.463 405 P HA 0.012 nan 4.420 nan 0.000 0.224 405 P C 0.873 178.037 177.300 -0.226 0.000 1.157 405 P CA 1.084 64.081 63.100 -0.172 0.000 0.799 405 P CB 0.457 32.084 31.700 -0.122 0.000 0.809 406 G N 1.077 109.604 108.800 -0.454 0.000 2.591 406 G HA2 -0.381 3.548 3.960 -0.052 0.000 0.298 406 G HA3 -0.381 3.548 3.960 -0.052 0.000 0.298 406 G C 1.339 175.978 174.900 -0.435 0.000 1.195 406 G CA 1.452 46.101 45.100 -0.751 0.000 0.989 406 G HN 0.468 nan 8.290 nan 0.000 0.551 407 S N 0.677 116.282 115.700 -0.158 0.000 2.423 407 S HA 0.247 4.686 4.470 -0.052 0.000 0.231 407 S C 2.690 177.255 174.600 -0.059 0.000 1.014 407 S CA 2.073 60.238 58.200 -0.058 0.000 0.965 407 S CB -0.568 62.631 63.200 -0.001 0.000 0.785 407 S HN 2.089 nan 8.310 nan 0.000 0.495 408 A N 1.487 124.278 122.820 -0.047 0.000 1.892 408 A HA -0.020 4.269 4.320 -0.052 0.000 0.218 408 A C 1.958 179.539 177.584 -0.005 0.000 1.188 408 A CA 1.723 53.746 52.037 -0.023 0.000 0.631 408 A CB -1.126 17.862 19.000 -0.020 0.000 0.822 408 A HN 0.647 nan 8.150 nan 0.000 0.447 409 F N 0.616 120.481 119.950 -0.143 0.000 2.053 409 F HA -0.084 4.412 4.527 -0.053 0.000 0.292 409 F C 2.026 177.753 175.800 -0.122 0.000 1.125 409 F CA 1.440 59.359 58.000 -0.134 0.000 1.193 409 F CB -0.228 38.674 39.000 -0.164 0.000 0.996 409 F HN 0.121 nan 8.300 nan 0.000 0.470 410 I N 1.031 121.506 120.570 -0.158 0.000 2.248 410 I HA -0.316 3.823 4.170 -0.052 0.000 0.248 410 I C 2.261 178.246 176.117 -0.220 0.000 1.107 410 I CA 1.554 62.723 61.300 -0.218 0.000 1.373 410 I CB -1.369 36.619 38.000 -0.020 0.000 1.055 410 I HN 0.293 nan 8.210 nan 0.000 0.418 411 K N 0.734 121.036 120.400 -0.163 0.000 2.032 411 K HA -0.159 4.130 4.320 -0.052 0.000 0.209 411 K C 2.265 178.761 176.600 -0.174 0.000 1.048 411 K CA 1.613 57.822 56.287 -0.130 0.000 0.927 411 K CB -0.229 32.234 32.500 -0.062 0.000 0.712 411 K HN 0.303 nan 8.250 nan 0.000 0.441 412 A N 1.796 124.490 122.820 -0.210 0.000 1.884 412 A HA -0.224 4.065 4.320 -0.052 0.000 0.219 412 A C 2.185 179.608 177.584 -0.268 0.000 1.197 412 A CA 1.710 53.609 52.037 -0.230 0.000 0.637 412 A CB -0.961 17.883 19.000 -0.260 0.000 0.827 412 A HN 0.204 nan 8.150 nan 0.000 0.450 413 L N -0.717 120.283 121.223 -0.373 0.000 2.012 413 L HA -0.226 4.083 4.340 -0.052 0.000 0.210 413 L C 2.646 179.389 176.870 -0.211 0.000 1.073 413 L CA 1.379 56.031 54.840 -0.313 0.000 0.748 413 L CB -0.786 41.046 42.059 -0.379 0.000 0.891 413 L HN 0.392 nan 8.230 nan 0.000 0.431 414 L N -0.497 120.615 121.223 -0.184 0.000 1.989 414 L HA -0.249 4.060 4.340 -0.052 0.000 0.211 414 L C 2.393 179.158 176.870 -0.175 0.000 1.071 414 L CA 1.260 56.016 54.840 -0.140 0.000 0.749 414 L CB -0.853 41.149 42.059 -0.095 0.000 0.890 414 L HN 0.272 nan 8.230 nan 0.000 0.431 415 D N -0.240 120.036 120.400 -0.206 0.000 2.126 415 D HA -0.236 4.372 4.640 -0.052 0.000 0.190 415 D C 2.367 178.538 176.300 -0.216 0.000 1.001 415 D CA 1.947 55.795 54.000 -0.253 0.000 0.841 415 D CB -0.286 40.379 40.800 -0.224 0.000 0.949 415 D HN 0.231 nan 8.370 nan 0.000 0.446 416 S N -0.210 115.385 115.700 -0.175 0.000 2.419 416 S HA -0.133 4.306 4.470 -0.052 0.000 0.233 416 S C 1.676 176.203 174.600 -0.121 0.000 1.016 416 S CA 0.872 58.988 58.200 -0.140 0.000 0.974 416 S CB 0.017 63.139 63.200 -0.130 0.000 0.786 416 S HN 0.169 nan 8.310 nan 0.000 0.492 417 R N -0.185 120.241 120.500 -0.123 0.000 2.317 417 R HA 0.274 4.583 4.340 -0.052 0.000 0.208 417 R C 1.356 177.609 176.300 -0.079 0.000 0.914 417 R CA 0.484 56.531 56.100 -0.089 0.000 1.060 417 R CB 0.025 30.277 30.300 -0.080 0.000 1.015 417 R HN 0.450 nan 8.270 nan 0.000 0.498 418 G N 1.099 109.822 108.800 -0.127 0.000 2.198 418 G HA2 -0.231 3.698 3.960 -0.052 0.000 0.257 418 G HA3 -0.231 3.698 3.960 -0.052 0.000 0.257 418 G C -0.191 174.683 174.900 -0.044 0.000 1.042 418 G CA -0.072 44.956 45.100 -0.120 0.000 0.791 418 G HN 0.149 nan 8.290 nan 0.000 0.502 419 V N 1.302 121.166 119.914 -0.083 0.000 2.347 419 V HA 0.437 4.526 4.120 -0.052 0.000 0.280 419 V C 0.230 176.314 176.094 -0.017 0.000 1.021 419 V CA -0.902 61.403 62.300 0.009 0.000 0.847 419 V CB 1.228 33.053 31.823 0.003 0.000 0.990 419 V HN 0.345 nan 8.190 nan 0.000 0.444 420 W N 8.167 129.428 121.300 -0.066 0.000 2.367 420 W HA 0.328 4.956 4.660 -0.053 0.000 0.329 420 W C -2.268 174.233 176.519 -0.030 0.000 1.066 420 W CA -2.085 55.187 57.345 -0.122 0.000 1.435 420 W CB 1.670 30.963 29.460 -0.278 0.000 1.296 420 W HN 0.393 nan 8.180 nan 0.000 0.401 421 P HA 0.130 nan 4.420 nan 0.000 0.279 421 P C -0.569 176.838 177.300 0.178 0.000 1.239 421 P CA -0.065 63.137 63.100 0.170 0.000 0.789 421 P CB 2.008 33.840 31.700 0.219 0.000 0.933 422 V N 3.260 123.231 119.914 0.095 0.000 2.364 422 V HA 0.167 4.256 4.120 -0.052 0.000 0.272 422 V C 1.262 177.370 176.094 0.023 0.000 1.036 422 V CA -0.136 62.241 62.300 0.128 0.000 0.880 422 V CB 0.622 32.562 31.823 0.195 0.000 0.991 422 V HN 0.754 nan 8.190 nan 0.000 0.460 423 S N 4.413 120.170 115.700 0.095 0.000 2.652 423 S HA 0.346 4.785 4.470 -0.052 0.000 0.267 423 S C 0.848 175.698 174.600 0.418 0.000 1.201 423 S CA -0.149 58.111 58.200 0.099 0.000 0.996 423 S CB 0.500 63.746 63.200 0.076 0.000 1.054 423 S HN 0.467 nan 8.310 nan 0.000 0.561 424 F N 0.910 121.016 119.950 0.260 0.000 2.163 424 F HA 0.059 4.558 4.527 -0.047 0.000 0.297 424 F C 2.763 178.699 175.800 0.226 0.000 1.094 424 F CA 1.521 59.698 58.000 0.296 0.000 1.290 424 F CB -0.914 38.214 39.000 0.213 0.000 1.017 424 F HN 0.589 nan 8.300 nan 0.000 0.483 425 S N 0.190 115.987 115.700 0.161 0.000 2.374 425 S HA -0.237 4.202 4.470 -0.052 0.000 0.227 425 S C 1.669 176.245 174.600 -0.039 0.000 1.037 425 S CA 1.715 59.936 58.200 0.034 0.000 1.024 425 S CB -0.455 62.787 63.200 0.070 0.000 0.861 425 S HN 0.423 nan 8.310 nan 0.000 0.456 426 D N 0.159 120.587 120.400 0.047 0.000 2.117 426 D HA -0.116 4.493 4.640 -0.052 0.000 0.197 426 D C 1.522 177.830 176.300 0.014 0.000 0.987 426 D CA 0.759 54.785 54.000 0.043 0.000 0.829 426 D CB -0.392 40.483 40.800 0.125 0.000 0.961 426 D HN 0.634 nan 8.370 nan 0.000 0.460 427 W N 2.050 123.261 121.300 -0.148 0.000 2.402 427 W HA -0.139 4.492 4.660 -0.049 0.000 0.286 427 W C 1.449 177.768 176.519 -0.333 0.000 1.221 427 W CA 0.904 58.082 57.345 -0.279 0.000 1.257 427 W CB 0.052 29.204 29.460 -0.513 0.000 1.120 427 W HN 0.015 nan 8.180 nan 0.000 0.551 428 E N 0.749 120.489 120.200 -0.767 0.000 2.110 428 E HA -0.214 4.105 4.350 -0.052 0.000 0.193 428 E C 2.088 178.352 176.600 -0.561 0.000 0.988 428 E CA 1.376 57.310 56.400 -0.776 0.000 0.804 428 E CB -0.190 29.245 29.700 -0.442 0.000 0.745 428 E HN 0.282 nan 8.360 nan 0.000 0.458 429 K N 0.453 120.636 120.400 -0.362 0.000 2.148 429 K HA -0.076 4.213 4.320 -0.052 0.000 0.204 429 K C 2.098 178.523 176.600 -0.292 0.000 1.050 429 K CA 0.735 56.867 56.287 -0.259 0.000 0.942 429 K CB 0.026 32.430 32.500 -0.160 0.000 0.724 429 K HN 0.104 nan 8.250 nan 0.000 0.446 430 L N 0.563 121.579 121.223 -0.345 0.000 2.109 430 L HA -0.168 4.141 4.340 -0.052 0.000 0.207 430 L C 2.151 178.756 176.870 -0.442 0.000 1.086 430 L CA 0.968 55.644 54.840 -0.273 0.000 0.760 430 L CB -0.336 41.692 42.059 -0.052 0.000 0.910 430 L HN 0.194 nan 8.230 nan 0.000 0.437 431 D N 0.286 120.138 120.400 -0.914 0.000 2.092 431 D HA -0.204 4.405 4.640 -0.052 0.000 0.193 431 D C 2.174 178.214 176.300 -0.432 0.000 0.994 431 D CA 1.610 55.074 54.000 -0.894 0.000 0.828 431 D CB 0.088 40.150 40.800 -1.231 0.000 0.963 431 D HN 0.220 nan 8.370 nan 0.000 0.450 432 A N 0.357 122.951 122.820 -0.377 0.000 1.884 432 A HA -0.285 4.004 4.320 -0.052 0.000 0.219 432 A C 2.217 179.696 177.584 -0.175 0.000 1.197 432 A CA 2.489 54.386 52.037 -0.233 0.000 0.637 432 A CB -1.136 17.746 19.000 -0.198 0.000 0.827 432 A HN 0.358 nan 8.150 nan 0.000 0.450 433 E N 0.173 120.270 120.200 -0.170 0.000 2.118 433 E HA -0.201 4.118 4.350 -0.052 0.000 0.195 433 E C 1.889 178.428 176.600 -0.100 0.000 0.992 433 E CA 1.910 58.238 56.400 -0.119 0.000 0.804 433 E CB -0.301 29.336 29.700 -0.106 0.000 0.741 433 E HN 0.745 nan 8.360 nan 0.000 0.458 434 E N -0.587 119.545 120.200 -0.113 0.000 2.150 434 E HA -0.115 4.204 4.350 -0.052 0.000 0.193 434 E C 2.128 178.686 176.600 -0.070 0.000 0.985 434 E CA 1.131 57.487 56.400 -0.072 0.000 0.814 434 E CB 0.107 29.779 29.700 -0.047 0.000 0.752 434 E HN 0.171 nan 8.360 nan 0.000 0.466 435 V N 1.075 120.933 119.914 -0.094 0.000 2.270 435 V HA -0.252 3.837 4.120 -0.052 0.000 0.245 435 V C 2.522 178.575 176.094 -0.068 0.000 1.043 435 V CA 1.906 64.159 62.300 -0.079 0.000 1.014 435 V CB -0.589 31.180 31.823 -0.092 0.000 0.645 435 V HN 0.290 nan 8.190 nan 0.000 0.447 436 S N 1.433 117.088 115.700 -0.074 0.000 2.387 436 S HA -0.284 4.155 4.470 -0.052 0.000 0.230 436 S C 1.984 176.552 174.600 -0.052 0.000 1.035 436 S CA 2.173 60.335 58.200 -0.062 0.000 1.014 436 S CB -0.391 62.769 63.200 -0.067 0.000 0.836 436 S HN 0.772 nan 8.310 nan 0.000 0.466 437 R N -0.124 120.345 120.500 -0.052 0.000 2.320 437 R HA 0.312 4.621 4.340 -0.052 0.000 0.211 437 R C 1.770 178.046 176.300 -0.040 0.000 0.931 437 R CA 0.715 56.789 56.100 -0.043 0.000 1.071 437 R CB -0.490 29.785 30.300 -0.041 0.000 1.025 437 R HN 0.364 nan 8.270 nan 0.000 0.495 438 G N -0.030 108.745 108.800 -0.042 0.000 2.939 438 G HA2 -0.053 3.876 3.960 -0.052 0.000 0.216 438 G HA3 -0.053 3.876 3.960 -0.052 0.000 0.216 438 G C 1.131 176.008 174.900 -0.038 0.000 1.125 438 G CA -0.281 44.795 45.100 -0.040 0.000 0.766 438 G HN 0.080 nan 8.290 nan 0.000 0.541 439 Q N 0.913 120.689 119.800 -0.039 0.000 2.050 439 Q HA -0.061 4.248 4.340 -0.052 0.000 0.202 439 Q C 2.947 178.927 176.000 -0.032 0.000 0.980 439 Q CA 1.458 57.239 55.803 -0.036 0.000 0.840 439 Q CB -0.376 28.339 28.738 -0.038 0.000 0.898 439 Q HN 0.423 nan 8.270 nan 0.000 0.424 440 A N 1.521 124.323 122.820 -0.031 0.000 1.908 440 A HA -0.153 4.136 4.320 -0.052 0.000 0.218 440 A C 2.102 179.670 177.584 -0.027 0.000 1.181 440 A CA 2.007 54.028 52.037 -0.028 0.000 0.627 440 A CB -0.435 18.549 19.000 -0.027 0.000 0.818 440 A HN 0.434 nan 8.150 nan 0.000 0.445 441 S N -2.030 113.653 115.700 -0.029 0.000 2.614 441 S HA 0.436 4.875 4.470 -0.052 0.000 0.230 441 S C 1.255 175.837 174.600 -0.030 0.000 0.952 441 S CA 0.824 59.007 58.200 -0.028 0.000 0.949 441 S CB -0.175 63.007 63.200 -0.030 0.000 0.786 441 S HN 1.884 nan 8.310 nan 0.000 0.478 442 G N 1.187 109.968 108.800 -0.030 0.000 2.212 442 G HA2 -0.297 3.632 3.960 -0.052 0.000 0.266 442 G HA3 -0.297 3.632 3.960 -0.052 0.000 0.266 442 G C 0.035 174.915 174.900 -0.034 0.000 0.978 442 G CA 0.293 45.375 45.100 -0.031 0.000 0.632 442 G HN 0.576 nan 8.290 nan 0.000 0.537 443 K N 0.556 120.935 120.400 -0.036 0.000 2.154 443 K HA 0.408 4.697 4.320 -0.052 0.000 0.264 443 K C -1.380 175.197 176.600 -0.038 0.000 1.008 443 K CA -1.465 54.799 56.287 -0.038 0.000 0.937 443 K CB 1.225 33.701 32.500 -0.041 0.000 1.002 443 K HN -0.060 nan 8.250 nan 0.000 0.469 444 P HA -0.131 nan 4.420 nan 0.000 0.221 444 P C -0.743 176.537 177.300 -0.035 0.000 1.150 444 P CA 1.095 64.174 63.100 -0.035 0.000 0.800 444 P CB 0.258 31.939 31.700 -0.032 0.000 0.787 445 R N -2.572 117.908 120.500 -0.033 0.000 2.753 445 R HA 0.521 4.830 4.340 -0.052 0.000 0.272 445 R C -1.698 174.583 176.300 -0.032 0.000 1.034 445 R CA -0.866 55.215 56.100 -0.032 0.000 0.869 445 R CB 0.587 30.877 30.300 -0.017 0.000 1.264 445 R HN -0.355 nan 8.270 nan 0.000 0.481 446 E N 2.055 122.236 120.200 -0.032 0.000 2.149 446 E HA 0.278 4.597 4.350 -0.052 0.000 0.255 446 E C -1.116 175.472 176.600 -0.019 0.000 0.888 446 E CA -0.624 55.756 56.400 -0.033 0.000 0.742 446 E CB 1.171 30.850 29.700 -0.035 0.000 1.164 446 E HN 0.435 nan 8.360 nan 0.000 0.422 447 K N 3.104 123.497 120.400 -0.011 0.000 2.485 447 K HA 0.097 4.386 4.320 -0.052 0.000 0.277 447 K C -0.176 176.437 176.600 0.021 0.000 0.990 447 K CA 0.071 56.367 56.287 0.016 0.000 0.994 447 K CB 0.512 33.023 32.500 0.019 0.000 0.906 447 K HN 0.506 nan 8.250 nan 0.000 0.488 448 L N 4.623 125.874 121.223 0.046 0.000 2.278 448 L HA 0.097 4.406 4.340 -0.052 0.000 0.287 448 L C 1.035 177.945 176.870 0.066 0.000 1.072 448 L CA -0.088 54.778 54.840 0.044 0.000 0.819 448 L CB 0.516 42.602 42.059 0.045 0.000 1.176 448 L HN 0.560 nan 8.230 nan 0.000 0.435 449 L N 0.967 122.218 121.223 0.047 0.000 2.513 449 L HA 0.207 4.516 4.340 -0.052 0.000 0.222 449 L C 0.224 177.122 176.870 0.047 0.000 1.096 449 L CA 0.154 55.026 54.840 0.054 0.000 0.857 449 L CB -0.056 42.023 42.059 0.032 0.000 1.026 449 L HN 0.548 nan 8.230 nan 0.000 0.469 450 D N 0.519 120.941 120.400 0.037 0.000 2.427 450 D HA 0.225 4.834 4.640 -0.052 0.000 0.226 450 D C -1.836 174.482 176.300 0.030 0.000 1.076 450 D CA -2.249 51.768 54.000 0.029 0.000 0.849 450 D CB 1.934 42.744 40.800 0.016 0.000 1.052 450 D HN -0.220 nan 8.370 nan 0.000 0.515 451 P HA -0.173 nan 4.420 nan 0.000 0.216 451 P C 1.126 178.439 177.300 0.023 0.000 1.150 451 P CA 1.087 64.212 63.100 0.041 0.000 0.843 451 P CB 0.425 32.152 31.700 0.045 0.000 0.787 452 Q N -0.322 119.484 119.800 0.010 0.000 2.020 452 Q HA -0.200 4.109 4.340 -0.052 0.000 0.202 452 Q C 2.224 178.208 176.000 -0.026 0.000 0.982 452 Q CA 1.703 57.501 55.803 -0.008 0.000 0.838 452 Q CB -0.986 27.747 28.738 -0.009 0.000 0.899 452 Q HN 0.348 nan 8.270 nan 0.000 0.423 453 E N -0.485 119.704 120.200 -0.018 0.000 2.085 453 E HA -0.228 4.091 4.350 -0.052 0.000 0.194 453 E C 1.876 178.453 176.600 -0.038 0.000 0.994 453 E CA 1.278 57.661 56.400 -0.028 0.000 0.801 453 E CB -0.086 29.604 29.700 -0.017 0.000 0.743 453 E HN 0.365 nan 8.360 nan 0.000 0.453 454 M N 0.204 119.794 119.600 -0.017 0.000 2.159 454 M HA -0.181 4.268 4.480 -0.052 0.000 0.263 454 M C 2.322 178.591 176.300 -0.052 0.000 1.063 454 M CA 1.237 56.529 55.300 -0.014 0.000 1.110 454 M CB -0.110 32.512 32.600 0.037 0.000 1.374 454 M HN 0.222 nan 8.290 nan 0.000 0.411 455 L N -0.815 120.375 121.223 -0.054 0.000 2.109 455 L HA -0.168 4.141 4.340 -0.052 0.000 0.207 455 L C 2.496 179.216 176.870 -0.250 0.000 1.086 455 L CA 1.119 55.894 54.840 -0.108 0.000 0.760 455 L CB -0.523 41.522 42.059 -0.025 0.000 0.910 455 L HN 0.277 nan 8.230 nan 0.000 0.437 456 R N 0.033 120.430 120.500 -0.171 0.000 2.090 456 R HA -0.066 4.243 4.340 -0.052 0.000 0.228 456 R C 2.213 178.405 176.300 -0.180 0.000 1.110 456 R CA 0.905 56.899 56.100 -0.175 0.000 0.973 456 R CB -0.315 29.918 30.300 -0.111 0.000 0.869 456 R HN 0.299 nan 8.270 nan 0.000 0.440 457 L N 0.723 121.857 121.223 -0.149 0.000 2.265 457 L HA -0.119 4.190 4.340 -0.052 0.000 0.215 457 L C 2.032 178.798 176.870 -0.173 0.000 1.117 457 L CA 0.860 55.620 54.840 -0.133 0.000 0.782 457 L CB -0.193 41.805 42.059 -0.102 0.000 0.914 457 L HN 0.205 nan 8.230 nan 0.000 0.441 458 L N -0.661 120.405 121.223 -0.262 0.000 2.558 458 L HA 0.119 4.428 4.340 -0.052 0.000 0.225 458 L C 1.355 177.956 176.870 -0.448 0.000 1.128 458 L CA 0.700 55.333 54.840 -0.346 0.000 0.868 458 L CB -0.190 41.599 42.059 -0.450 0.000 1.006 458 L HN 0.514 nan 8.230 nan 0.000 0.454 459 G N -0.795 107.765 108.800 -0.400 0.000 2.134 459 G HA2 -0.183 3.746 3.960 -0.052 0.000 0.209 459 G HA3 -0.183 3.746 3.960 -0.052 0.000 0.209 459 G C 0.088 174.834 174.900 -0.257 0.000 0.993 459 G CA -0.384 44.560 45.100 -0.260 0.000 0.669 459 G HN 0.343 nan 8.290 nan 0.000 0.519 460 H N 0.000 118.882 119.070 -0.313 0.000 2.539 460 H HA 0.000 4.525 4.556 -0.052 0.000 0.296 460 H CA 0.000 55.688 56.048 -0.600 0.000 1.023 460 H CB 0.000 29.036 29.762 -1.211 0.000 1.292 460 H HN 0.000 nan 8.280 nan 0.000 0.496