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 1kfl_1_A DATA FIRST_RESID 2 DATA SEQUENCE NYQNDDLRIK EIKELLPPVA LLEKFPATEN AANTVAHARK AIHKILKGND DATA SEQUENCE DRLLVVIGPC SIHDPVAAKE YATRLLALRE ELKDELEIVX RVYFEKPRTT DATA SEQUENCE VGWKGLINDP HXDNSFQIND GLRIARKLLL DINDSGLPAA GEFLDXITPQ DATA SEQUENCE YLADLXSWGA IGARTTESQV HRELASGLSC PVGFKNGTDG TIKVAIDAIN DATA SEQUENCE AAGAPHCFLS VTKWGHSAIV NTSGNGDCHI ILRGGKEPNY SAKHVAEVKE DATA SEQUENCE GLNKAGLPAQ VXIDFSHANS SKQFKKQXDV CADVCQQIAG GEKAIIGVXV DATA SEQUENCE ESHLVEGNQS LESGEPLAYG KSITDACIGW EDTDALLRQL ANAVKARRG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.248 175.510 -0.437 0.000 1.280 2 N CA 0.000 52.896 53.050 -0.257 0.000 0.885 2 N CB 0.000 38.408 38.487 -0.131 0.000 1.341 3 Y N 0.624 120.926 120.300 0.004 0.000 2.446 3 Y HA 0.363 4.912 4.550 -0.000 0.000 0.338 3 Y C 0.691 176.593 175.900 0.003 0.000 1.055 3 Y CA -0.749 57.353 58.100 0.003 0.000 1.101 3 Y CB 1.268 39.730 38.460 0.003 0.000 1.221 3 Y HN 0.287 nan 8.280 nan 0.000 0.460 4 Q N 2.274 122.169 119.800 0.159 0.000 2.361 4 Q HA 0.073 4.413 4.340 -0.000 0.000 0.276 4 Q C 0.113 176.164 176.000 0.086 0.000 1.022 4 Q CA 0.310 56.167 55.803 0.090 0.000 0.898 4 Q CB 0.050 28.829 28.738 0.069 0.000 1.246 4 Q HN 0.546 nan 8.270 nan 0.000 0.410 5 N N 1.256 119.990 118.700 0.056 0.000 2.701 5 N HA -0.240 4.499 4.740 -0.000 0.000 0.250 5 N C -1.191 174.347 175.510 0.047 0.000 1.046 5 N CA 1.326 54.402 53.050 0.043 0.000 0.733 5 N CB -0.837 37.670 38.487 0.032 0.000 0.973 5 N HN 0.643 nan 8.380 nan 0.000 0.541 6 D N -0.292 120.149 120.400 0.068 0.000 2.340 6 D HA 0.375 5.015 4.640 -0.000 0.000 0.240 6 D C -0.028 176.307 176.300 0.057 0.000 1.001 6 D CA -0.345 53.696 54.000 0.068 0.000 0.888 6 D CB 0.763 41.639 40.800 0.126 0.000 1.310 6 D HN -0.025 nan 8.370 nan 0.000 0.474 7 D N 1.761 122.185 120.400 0.039 0.000 2.792 7 D HA -0.181 4.459 4.640 -0.000 0.000 0.231 7 D C 1.372 177.688 176.300 0.026 0.000 1.160 7 D CA 0.521 54.540 54.000 0.031 0.000 0.697 7 D CB -0.784 40.041 40.800 0.042 0.000 1.070 7 D HN 0.484 nan 8.370 nan 0.000 0.426 8 L N -0.919 120.318 121.223 0.023 0.000 2.187 8 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 8 L C 1.950 178.828 176.870 0.014 0.000 1.100 8 L CA 1.208 56.059 54.840 0.019 0.000 0.765 8 L CB -0.243 41.826 42.059 0.017 0.000 0.904 8 L HN 0.052 nan 8.230 nan 0.000 0.437 9 R N 0.085 120.591 120.500 0.010 0.000 2.696 9 R HA 0.306 4.646 4.340 -0.000 0.000 0.355 9 R C -0.503 175.799 176.300 0.004 0.000 1.138 9 R CA -0.222 55.882 56.100 0.007 0.000 1.059 9 R CB 0.774 31.076 30.300 0.003 0.000 1.380 9 R HN 0.096 nan 8.270 nan 0.000 0.578 10 I N 1.339 121.913 120.570 0.007 0.000 2.328 10 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 10 I C 1.143 177.264 176.117 0.008 0.000 1.012 10 I CA -0.304 60.998 61.300 0.005 0.000 1.195 10 I CB 1.683 39.688 38.000 0.009 0.000 1.350 10 I HN 0.015 nan 8.210 nan 0.000 0.464 11 K N 3.683 124.085 120.400 0.004 0.000 2.062 11 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 11 K C 0.582 177.190 176.600 0.014 0.000 1.051 11 K CA 1.153 57.446 56.287 0.011 0.000 0.941 11 K CB 0.552 33.059 32.500 0.010 0.000 0.719 11 K HN 0.670 nan 8.250 nan 0.000 0.440 12 E N -0.529 119.675 120.200 0.007 0.000 2.396 12 E HA 0.316 4.666 4.350 -0.000 0.000 0.280 12 E C -1.982 174.619 176.600 0.003 0.000 1.065 12 E CA -0.574 55.833 56.400 0.012 0.000 0.831 12 E CB 1.535 31.247 29.700 0.020 0.000 1.272 12 E HN 0.053 nan 8.360 nan 0.000 0.443 13 I N 2.693 123.269 120.570 0.010 0.000 2.649 13 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 13 I C -2.018 174.108 176.117 0.014 0.000 1.222 13 I CA -0.352 60.952 61.300 0.006 0.000 1.046 13 I CB 1.184 39.190 38.000 0.009 0.000 1.272 13 I HN 0.605 nan 8.210 nan 0.000 0.425 14 K N 4.599 125.006 120.400 0.011 0.000 2.435 14 K HA 0.649 4.969 4.320 -0.000 0.000 0.251 14 K C -0.991 175.619 176.600 0.017 0.000 0.954 14 K CA -0.927 55.371 56.287 0.018 0.000 0.820 14 K CB 1.858 34.371 32.500 0.021 0.000 1.292 14 K HN 0.280 nan 8.250 nan 0.000 0.436 15 E N 0.839 121.053 120.200 0.024 0.000 2.442 15 E HA 0.053 4.402 4.350 -0.000 0.000 0.262 15 E C -1.033 175.580 176.600 0.021 0.000 1.004 15 E CA -0.014 56.403 56.400 0.028 0.000 0.928 15 E CB 0.336 30.054 29.700 0.031 0.000 0.937 15 E HN 0.425 nan 8.360 nan 0.000 0.446 16 L N 3.506 124.746 121.223 0.027 0.000 2.329 16 L HA 0.345 4.685 4.340 -0.000 0.000 0.279 16 L C -0.848 176.059 176.870 0.060 0.000 1.014 16 L CA -0.437 54.416 54.840 0.022 0.000 0.814 16 L CB 1.090 43.152 42.059 0.004 0.000 1.257 16 L HN 0.539 nan 8.230 nan 0.000 0.424 17 L N 6.917 128.174 121.223 0.058 0.000 2.667 17 L HA 0.014 4.354 4.340 -0.000 0.000 0.296 17 L C -1.771 175.187 176.870 0.146 0.000 1.252 17 L CA -0.750 54.135 54.840 0.076 0.000 0.891 17 L CB -0.004 42.107 42.059 0.087 0.000 1.141 17 L HN 0.531 nan 8.230 nan 0.000 0.501 18 P HA 0.151 nan 4.420 nan 0.000 0.274 18 P C -2.344 174.840 177.300 -0.193 0.000 1.231 18 P CA -1.700 61.343 63.100 -0.095 0.000 0.790 18 P CB 0.637 32.194 31.700 -0.238 0.000 0.951 19 P HA -0.202 nan 4.420 nan 0.000 0.215 19 P C 1.732 178.829 177.300 -0.338 0.000 1.163 19 P CA 1.063 63.723 63.100 -0.733 0.000 0.894 19 P CB -0.291 30.957 31.700 -0.754 0.000 0.791 20 V N -0.442 119.262 119.914 -0.351 0.000 2.527 20 V HA -0.323 3.797 4.120 -0.000 0.000 0.255 20 V C 2.079 177.999 176.094 -0.291 0.000 1.081 20 V CA 2.407 64.481 62.300 -0.376 0.000 1.092 20 V CB -1.376 29.941 31.823 -0.844 0.000 0.673 20 V HN 0.088 nan 8.190 nan 0.000 0.470 21 A N -0.643 122.032 122.820 -0.240 0.000 1.897 21 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 21 A C 2.109 179.654 177.584 -0.065 0.000 1.181 21 A CA 1.590 53.536 52.037 -0.151 0.000 0.620 21 A CB -0.437 18.499 19.000 -0.106 0.000 0.821 21 A HN 0.463 nan 8.150 nan 0.000 0.443 22 L N -0.408 120.825 121.223 0.017 0.000 2.056 22 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 22 L C 2.538 179.481 176.870 0.122 0.000 1.078 22 L CA 1.478 56.407 54.840 0.150 0.000 0.749 22 L CB -1.439 40.767 42.059 0.245 0.000 0.901 22 L HN 0.391 nan 8.230 nan 0.000 0.433 23 L N -0.793 120.447 121.223 0.027 0.000 2.131 23 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 23 L C 2.646 179.513 176.870 -0.004 0.000 1.092 23 L CA 0.887 55.743 54.840 0.026 0.000 0.759 23 L CB -0.376 41.675 42.059 -0.013 0.000 0.903 23 L HN 0.258 nan 8.230 nan 0.000 0.435 24 E N 0.260 120.421 120.200 -0.064 0.000 2.072 24 E HA -0.218 4.131 4.350 -0.000 0.000 0.190 24 E C 2.102 178.626 176.600 -0.126 0.000 0.982 24 E CA 1.015 57.362 56.400 -0.088 0.000 0.803 24 E CB -0.003 29.623 29.700 -0.123 0.000 0.755 24 E HN 0.389 nan 8.360 nan 0.000 0.453 25 K N -0.311 119.969 120.400 -0.199 0.000 2.097 25 K HA -0.056 4.263 4.320 -0.000 0.000 0.205 25 K C 0.136 176.381 176.600 -0.591 0.000 1.050 25 K CA 0.777 56.795 56.287 -0.449 0.000 0.938 25 K CB 0.116 32.232 32.500 -0.640 0.000 0.718 25 K HN -0.059 nan 8.250 nan 0.000 0.442 26 F N 2.609 122.558 119.950 -0.001 0.000 2.449 26 F HA 0.350 4.877 4.527 -0.000 0.000 0.344 26 F C -2.303 173.503 175.800 0.011 0.000 1.180 26 F CA -2.417 55.589 58.000 0.009 0.000 1.209 26 F CB 1.338 40.348 39.000 0.017 0.000 1.440 26 F HN -0.038 nan 8.300 nan 0.000 0.526 27 P HA 0.257 nan 4.420 nan 0.000 0.281 27 P C -0.457 176.900 177.300 0.095 0.000 1.249 27 P CA -0.310 62.843 63.100 0.087 0.000 0.810 27 P CB 1.521 33.246 31.700 0.042 0.000 1.008 28 A N 2.505 125.369 122.820 0.074 0.000 2.492 28 A HA 0.363 4.683 4.320 -0.000 0.000 0.254 28 A C 1.067 178.680 177.584 0.049 0.000 1.091 28 A CA 0.078 52.152 52.037 0.062 0.000 0.768 28 A CB -0.846 18.182 19.000 0.047 0.000 1.028 28 A HN 0.662 nan 8.150 nan 0.000 0.498 29 T N 0.077 114.660 114.554 0.049 0.000 2.726 29 T HA 0.178 4.527 4.350 -0.000 0.000 0.294 29 T C 1.018 175.733 174.700 0.025 0.000 1.013 29 T CA 0.407 62.530 62.100 0.038 0.000 0.996 29 T CB 0.644 69.537 68.868 0.040 0.000 1.016 29 T HN 0.730 nan 8.240 nan 0.000 0.529 30 E N 0.508 120.720 120.200 0.020 0.000 2.051 30 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 30 E C 1.907 178.508 176.600 0.000 0.000 0.991 30 E CA 1.237 57.643 56.400 0.010 0.000 0.799 30 E CB -0.124 29.584 29.700 0.015 0.000 0.748 30 E HN 0.597 nan 8.360 nan 0.000 0.449 31 N N 0.876 119.582 118.700 0.011 0.000 2.018 31 N HA -0.218 4.522 4.740 -0.000 0.000 0.196 31 N C 1.805 177.313 175.510 -0.003 0.000 1.043 31 N CA 1.547 54.602 53.050 0.009 0.000 0.856 31 N CB -0.797 37.704 38.487 0.023 0.000 1.042 31 N HN 0.241 nan 8.380 nan 0.000 0.423 32 A N 1.230 124.057 122.820 0.012 0.000 1.892 32 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 32 A C 2.435 180.015 177.584 -0.006 0.000 1.188 32 A CA 2.625 54.671 52.037 0.015 0.000 0.631 32 A CB -1.130 17.890 19.000 0.033 0.000 0.822 32 A HN 0.379 nan 8.150 nan 0.000 0.447 33 A N -0.061 122.751 122.820 -0.014 0.000 1.908 33 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 33 A C 1.997 179.517 177.584 -0.106 0.000 1.181 33 A CA 1.905 53.922 52.037 -0.033 0.000 0.627 33 A CB -0.686 18.302 19.000 -0.021 0.000 0.818 33 A HN 0.602 nan 8.150 nan 0.000 0.445 34 N N -0.307 118.296 118.700 -0.162 0.000 2.058 34 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 34 N C 1.838 177.084 175.510 -0.440 0.000 1.037 34 N CA 1.977 54.777 53.050 -0.418 0.000 0.848 34 N CB -1.035 37.271 38.487 -0.302 0.000 1.021 34 N HN 0.479 nan 8.380 nan 0.000 0.422 35 T N 1.881 116.346 114.554 -0.149 0.000 2.592 35 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 35 T C 2.185 176.880 174.700 -0.008 0.000 1.060 35 T CA 1.606 63.693 62.100 -0.023 0.000 1.167 35 T CB -0.571 68.308 68.868 0.020 0.000 0.863 35 T HN -0.014 nan 8.240 nan 0.000 0.431 36 V N 1.612 121.518 119.914 -0.013 0.000 2.255 36 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 36 V C 2.866 178.974 176.094 0.023 0.000 1.051 36 V CA 1.864 64.180 62.300 0.026 0.000 1.018 36 V CB -1.314 30.527 31.823 0.030 0.000 0.641 36 V HN 0.585 nan 8.190 nan 0.000 0.445 37 A N -0.849 121.941 122.820 -0.049 0.000 1.883 37 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 37 A C 2.004 179.645 177.584 0.095 0.000 1.186 37 A CA 2.248 54.277 52.037 -0.014 0.000 0.624 37 A CB -0.948 18.003 19.000 -0.080 0.000 0.822 37 A HN 0.754 nan 8.150 nan 0.000 0.444 38 H N -0.859 118.245 119.070 0.058 0.000 2.321 38 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 38 H C 2.493 177.863 175.328 0.070 0.000 1.087 38 H CA 0.748 56.831 56.048 0.058 0.000 1.319 38 H CB -0.024 29.767 29.762 0.048 0.000 1.379 38 H HN 0.563 nan 8.280 nan 0.000 0.501 39 A N 1.217 124.156 122.820 0.198 0.000 2.015 39 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 39 A C 2.241 179.922 177.584 0.161 0.000 1.163 39 A CA 1.149 53.277 52.037 0.152 0.000 0.646 39 A CB -0.254 18.823 19.000 0.128 0.000 0.806 39 A HN 0.328 nan 8.150 nan 0.000 0.448 40 R N -0.588 120.008 120.500 0.159 0.000 2.073 40 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 40 R C 2.315 178.724 176.300 0.182 0.000 1.120 40 R CA 1.372 57.572 56.100 0.167 0.000 0.967 40 R CB -0.236 30.141 30.300 0.128 0.000 0.862 40 R HN 0.545 nan 8.270 nan 0.000 0.436 41 K N 0.853 121.354 120.400 0.169 0.000 2.057 41 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 41 K C 2.059 178.772 176.600 0.188 0.000 1.049 41 K CA 1.381 57.775 56.287 0.178 0.000 0.931 41 K CB -0.078 32.515 32.500 0.156 0.000 0.714 41 K HN 0.135 nan 8.250 nan 0.000 0.440 42 A N 1.625 124.534 122.820 0.149 0.000 1.865 42 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 42 A C 2.075 179.727 177.584 0.114 0.000 1.191 42 A CA 1.709 53.811 52.037 0.109 0.000 0.623 42 A CB -0.712 18.340 19.000 0.087 0.000 0.826 42 A HN 0.363 nan 8.150 nan 0.000 0.444 43 I N -1.046 119.612 120.570 0.147 0.000 2.530 43 I HA -0.266 3.904 4.170 -0.000 0.000 0.257 43 I C 2.417 178.642 176.117 0.181 0.000 1.179 43 I CA 1.728 63.125 61.300 0.163 0.000 1.440 43 I CB -0.467 37.680 38.000 0.245 0.000 1.087 43 I HN 0.581 nan 8.210 nan 0.000 0.440 44 H N 1.526 120.665 119.070 0.116 0.000 2.333 44 H HA -0.075 4.480 4.556 -0.000 0.000 0.302 44 H C 2.147 177.524 175.328 0.082 0.000 1.075 44 H CA 1.639 57.750 56.048 0.105 0.000 1.348 44 H CB 0.113 29.930 29.762 0.093 0.000 1.393 44 H HN 0.072 nan 8.280 nan 0.000 0.509 45 K N -0.001 120.378 120.400 -0.036 0.000 2.063 45 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 45 K C 2.265 178.812 176.600 -0.089 0.000 1.048 45 K CA 1.657 57.892 56.287 -0.088 0.000 0.928 45 K CB -0.112 32.394 32.500 0.010 0.000 0.713 45 K HN 0.318 nan 8.250 nan 0.000 0.442 46 I N 1.217 121.765 120.570 -0.036 0.000 2.076 46 I HA -0.335 3.835 4.170 -0.000 0.000 0.237 46 I C 2.209 178.301 176.117 -0.042 0.000 1.059 46 I CA 1.441 62.725 61.300 -0.027 0.000 1.317 46 I CB -0.369 37.627 38.000 -0.007 0.000 1.037 46 I HN 0.127 nan 8.210 nan 0.000 0.398 47 L N 0.439 121.646 121.223 -0.026 0.000 2.189 47 L HA -0.256 4.084 4.340 -0.000 0.000 0.214 47 L C 2.468 179.302 176.870 -0.061 0.000 1.097 47 L CA 1.370 56.207 54.840 -0.006 0.000 0.764 47 L CB -0.663 41.445 42.059 0.081 0.000 0.900 47 L HN 0.275 nan 8.230 nan 0.000 0.436 48 K N 0.217 120.512 120.400 -0.175 0.000 2.365 48 K HA -0.050 4.270 4.320 -0.000 0.000 0.199 48 K C 1.247 177.801 176.600 -0.077 0.000 1.045 48 K CA 0.776 56.959 56.287 -0.173 0.000 0.962 48 K CB 0.071 32.378 32.500 -0.322 0.000 0.759 48 K HN 0.377 nan 8.250 nan 0.000 0.469 49 G N 0.711 109.476 108.800 -0.059 0.000 2.141 49 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.231 49 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.231 49 G C -0.079 174.805 174.900 -0.026 0.000 0.984 49 G CA 0.266 45.349 45.100 -0.030 0.000 0.660 49 G HN 0.519 nan 8.290 nan 0.000 0.525 50 N N 0.381 119.058 118.700 -0.037 0.000 2.279 50 N HA 0.326 5.066 4.740 -0.000 0.000 0.226 50 N C -0.777 174.724 175.510 -0.015 0.000 1.126 50 N CA 0.086 53.123 53.050 -0.021 0.000 0.846 50 N CB 0.575 39.050 38.487 -0.019 0.000 1.050 50 N HN 0.349 nan 8.380 nan 0.000 0.502 51 D N 0.384 120.774 120.400 -0.017 0.000 2.871 51 D HA 0.015 4.655 4.640 -0.000 0.000 0.209 51 D C -0.601 175.691 176.300 -0.013 0.000 1.292 51 D CA -0.623 53.370 54.000 -0.011 0.000 0.869 51 D CB 1.161 41.956 40.800 -0.008 0.000 1.663 51 D HN 0.050 nan 8.370 nan 0.000 0.557 52 D N 1.906 122.300 120.400 -0.010 0.000 2.349 52 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 52 D C 0.449 176.741 176.300 -0.013 0.000 1.029 52 D CA 0.095 54.089 54.000 -0.010 0.000 0.879 52 D CB 0.036 40.832 40.800 -0.006 0.000 0.906 52 D HN 0.163 nan 8.370 nan 0.000 0.528 53 R N -0.355 120.136 120.500 -0.015 0.000 2.707 53 R HA 0.392 4.732 4.340 -0.000 0.000 0.270 53 R C -0.479 175.803 176.300 -0.030 0.000 1.083 53 R CA -0.785 55.303 56.100 -0.020 0.000 1.182 53 R CB 0.564 30.854 30.300 -0.017 0.000 1.084 53 R HN 0.123 nan 8.270 nan 0.000 0.528 54 L N 2.218 123.417 121.223 -0.040 0.000 2.296 54 L HA 0.292 4.631 4.340 -0.000 0.000 0.286 54 L C -1.174 175.644 176.870 -0.087 0.000 1.023 54 L CA -0.719 54.085 54.840 -0.061 0.000 0.812 54 L CB 1.415 43.441 42.059 -0.055 0.000 1.223 54 L HN 0.371 nan 8.230 nan 0.000 0.421 55 L N 6.508 127.661 121.223 -0.117 0.000 2.367 55 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 55 L C -0.914 175.824 176.870 -0.220 0.000 1.129 55 L CA 0.318 55.061 54.840 -0.162 0.000 0.839 55 L CB 1.017 42.959 42.059 -0.195 0.000 1.133 55 L HN 0.413 nan 8.230 nan 0.000 0.453 56 V N 6.355 126.138 119.914 -0.218 0.000 2.409 56 V HA 0.327 4.446 4.120 -0.000 0.000 0.290 56 V C -0.356 175.575 176.094 -0.271 0.000 1.017 56 V CA -0.694 61.457 62.300 -0.248 0.000 0.841 56 V CB 1.607 33.319 31.823 -0.185 0.000 1.003 56 V HN 0.504 nan 8.190 nan 0.000 0.426 57 V N 7.035 126.732 119.914 -0.362 0.000 2.320 57 V HA 0.482 4.602 4.120 -0.000 0.000 0.265 57 V C -0.128 175.810 176.094 -0.259 0.000 1.048 57 V CA -0.124 61.965 62.300 -0.353 0.000 0.865 57 V CB 1.094 32.576 31.823 -0.569 0.000 1.043 57 V HN 0.746 nan 8.190 nan 0.000 0.474 58 I N 3.776 124.249 120.570 -0.161 0.000 2.608 58 I HA 0.952 5.122 4.170 -0.000 0.000 0.295 58 I C 0.161 176.265 176.117 -0.022 0.000 1.049 58 I CA 0.047 61.282 61.300 -0.109 0.000 1.063 58 I CB 2.078 40.036 38.000 -0.069 0.000 1.248 58 I HN 0.712 nan 8.210 nan 0.000 0.424 59 G N 5.312 114.045 108.800 -0.112 0.000 2.320 59 G HA2 0.213 4.172 3.960 -0.000 0.000 0.297 59 G HA3 0.213 4.172 3.960 -0.000 0.000 0.297 59 G C -3.341 171.278 174.900 -0.468 0.000 1.344 59 G CA -0.888 44.032 45.100 -0.299 0.000 0.851 59 G HN 0.358 nan 8.290 nan 0.000 0.567 60 P HA 0.124 nan 4.420 nan 0.000 0.267 60 P C 1.317 178.430 177.300 -0.312 0.000 1.195 60 P CA 0.060 62.837 63.100 -0.539 0.000 0.773 60 P CB 0.780 32.049 31.700 -0.719 0.000 0.837 61 C N 1.974 121.172 119.300 -0.169 0.000 2.413 61 C HA -0.042 4.418 4.460 -0.000 0.000 0.276 61 C C 0.979 175.927 174.990 -0.070 0.000 1.248 61 C CA 1.780 60.732 59.018 -0.111 0.000 1.742 61 C CB -1.396 26.332 27.740 -0.021 0.000 2.017 61 C HN 0.753 nan 8.230 nan 0.000 0.481 62 S N -0.930 114.780 115.700 0.018 0.000 2.579 62 S HA 0.684 5.154 4.470 -0.000 0.000 0.272 62 S C -1.138 173.563 174.600 0.168 0.000 1.141 62 S CA -0.746 57.522 58.200 0.114 0.000 0.843 62 S CB 1.021 64.374 63.200 0.254 0.000 1.122 62 S HN 0.347 nan 8.310 nan 0.000 0.468 63 I N 3.367 124.046 120.570 0.182 0.000 2.354 63 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 63 I C 0.737 177.146 176.117 0.486 0.000 0.989 63 I CA -0.673 60.756 61.300 0.215 0.000 1.188 63 I CB 1.356 39.383 38.000 0.044 0.000 1.342 63 I HN 0.993 nan 8.210 nan 0.000 0.457 64 H N 3.033 122.262 119.070 0.265 0.000 3.170 64 H HA 0.271 4.827 4.556 -0.000 0.000 0.264 64 H C -0.794 174.583 175.328 0.083 0.000 1.113 64 H CA -0.230 55.943 56.048 0.209 0.000 1.194 64 H CB 0.749 30.342 29.762 -0.281 0.000 1.553 64 H HN 0.574 nan 8.280 nan 0.000 0.538 65 D N 1.172 121.323 120.400 -0.416 0.000 2.478 65 D HA 0.272 4.911 4.640 -0.000 0.000 0.240 65 D C -2.204 174.010 176.300 -0.143 0.000 1.364 65 D CA -1.810 52.008 54.000 -0.302 0.000 0.987 65 D CB 2.350 42.861 40.800 -0.482 0.000 1.328 65 D HN -0.187 nan 8.370 nan 0.000 0.584 66 P HA -0.177 nan 4.420 nan 0.000 0.216 66 P C 1.470 178.771 177.300 0.003 0.000 1.150 66 P CA 0.678 63.783 63.100 0.008 0.000 0.843 66 P CB 0.378 32.093 31.700 0.026 0.000 0.787 67 V N -0.088 119.830 119.914 0.007 0.000 2.295 67 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 67 V C 2.426 178.553 176.094 0.054 0.000 1.049 67 V CA 2.287 64.625 62.300 0.063 0.000 1.024 67 V CB -1.693 30.212 31.823 0.136 0.000 0.648 67 V HN 0.114 nan 8.190 nan 0.000 0.447 68 A N -0.075 122.670 122.820 -0.125 0.000 1.897 68 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 68 A C 2.416 179.962 177.584 -0.062 0.000 1.181 68 A CA 1.711 53.556 52.037 -0.320 0.000 0.620 68 A CB -0.756 17.797 19.000 -0.745 0.000 0.821 68 A HN 0.552 nan 8.150 nan 0.000 0.443 69 A N -0.203 122.586 122.820 -0.053 0.000 1.978 69 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 69 A C 2.088 179.701 177.584 0.050 0.000 1.170 69 A CA 1.969 53.995 52.037 -0.017 0.000 0.636 69 A CB -0.380 18.601 19.000 -0.032 0.000 0.810 69 A HN 0.539 nan 8.150 nan 0.000 0.448 70 K N -0.956 119.467 120.400 0.038 0.000 2.228 70 K HA -0.054 4.265 4.320 -0.000 0.000 0.202 70 K C 2.057 178.675 176.600 0.029 0.000 1.051 70 K CA 1.100 57.411 56.287 0.039 0.000 0.960 70 K CB 0.002 32.523 32.500 0.036 0.000 0.743 70 K HN 0.690 nan 8.250 nan 0.000 0.458 71 E N -0.061 120.168 120.200 0.048 0.000 2.046 71 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 71 E C 1.773 178.334 176.600 -0.065 0.000 0.982 71 E CA 0.823 57.233 56.400 0.017 0.000 0.800 71 E CB -0.079 29.691 29.700 0.117 0.000 0.756 71 E HN 0.254 nan 8.360 nan 0.000 0.449 72 Y N 1.089 121.315 120.300 -0.122 0.000 2.053 72 Y HA -0.306 4.244 4.550 -0.000 0.000 0.277 72 Y C 2.137 177.945 175.900 -0.154 0.000 1.159 72 Y CA 2.159 60.159 58.100 -0.167 0.000 1.125 72 Y CB -0.725 37.669 38.460 -0.109 0.000 0.969 72 Y HN 0.145 nan 8.280 nan 0.000 0.492 73 A N -0.646 122.198 122.820 0.039 0.000 1.903 73 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 73 A C 2.240 179.756 177.584 -0.113 0.000 1.191 73 A CA 2.725 54.755 52.037 -0.012 0.000 0.638 73 A CB -1.493 17.532 19.000 0.042 0.000 0.823 73 A HN 0.566 nan 8.150 nan 0.000 0.451 74 T N -0.571 113.909 114.554 -0.123 0.000 2.746 74 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 74 T C 2.055 176.629 174.700 -0.209 0.000 1.039 74 T CA 1.529 63.551 62.100 -0.130 0.000 1.142 74 T CB -0.236 68.569 68.868 -0.105 0.000 0.866 74 T HN 0.536 nan 8.240 nan 0.000 0.444 75 R N 0.320 120.579 120.500 -0.401 0.000 2.070 75 R HA -0.012 4.328 4.340 -0.000 0.000 0.233 75 R C 2.416 178.549 176.300 -0.280 0.000 1.137 75 R CA 1.160 56.919 56.100 -0.569 0.000 0.945 75 R CB -0.743 28.668 30.300 -1.481 0.000 0.845 75 R HN 0.218 nan 8.270 nan 0.000 0.430 76 L N 1.308 122.347 121.223 -0.307 0.000 2.191 76 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 76 L C 2.030 178.899 176.870 -0.003 0.000 1.103 76 L CA 1.294 56.131 54.840 -0.005 0.000 0.769 76 L CB -0.404 41.569 42.059 -0.143 0.000 0.908 76 L HN 0.152 nan 8.230 nan 0.000 0.438 77 L N -0.335 120.860 121.223 -0.046 0.000 2.093 77 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 77 L C 2.464 179.335 176.870 0.001 0.000 1.085 77 L CA 1.957 56.789 54.840 -0.014 0.000 0.755 77 L CB -1.127 40.920 42.059 -0.020 0.000 0.904 77 L HN 0.230 nan 8.230 nan 0.000 0.435 78 A N -0.155 122.664 122.820 -0.003 0.000 1.883 78 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 78 A C 2.266 179.873 177.584 0.038 0.000 1.186 78 A CA 2.109 54.155 52.037 0.016 0.000 0.624 78 A CB -0.990 18.019 19.000 0.014 0.000 0.822 78 A HN 0.505 nan 8.150 nan 0.000 0.444 79 L N -1.054 120.212 121.223 0.071 0.000 2.131 79 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 79 L C 2.762 179.646 176.870 0.025 0.000 1.092 79 L CA 1.627 56.502 54.840 0.058 0.000 0.759 79 L CB -0.495 41.609 42.059 0.075 0.000 0.903 79 L HN 0.523 nan 8.230 nan 0.000 0.435 80 R N 0.211 120.725 120.500 0.023 0.000 2.091 80 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 80 R C 2.153 178.459 176.300 0.010 0.000 1.136 80 R CA 1.395 57.501 56.100 0.011 0.000 0.959 80 R CB 0.020 30.328 30.300 0.013 0.000 0.856 80 R HN 0.255 nan 8.270 nan 0.000 0.437 81 E N 0.499 120.707 120.200 0.014 0.000 2.072 81 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 81 E C 1.723 178.329 176.600 0.010 0.000 0.982 81 E CA 0.989 57.397 56.400 0.013 0.000 0.803 81 E CB -0.107 29.601 29.700 0.013 0.000 0.755 81 E HN 0.491 nan 8.360 nan 0.000 0.453 82 E N 0.506 120.713 120.200 0.012 0.000 2.007 82 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 82 E C 1.767 178.368 176.600 0.003 0.000 0.999 82 E CA 0.790 57.196 56.400 0.009 0.000 0.811 82 E CB -0.011 29.698 29.700 0.014 0.000 0.762 82 E HN 0.142 nan 8.360 nan 0.000 0.450 83 L N 1.778 123.001 121.223 -0.001 0.000 2.675 83 L HA 0.033 4.373 4.340 -0.000 0.000 0.239 83 L C 2.170 179.034 176.870 -0.009 0.000 1.151 83 L CA 0.131 54.966 54.840 -0.008 0.000 0.905 83 L CB -0.515 41.534 42.059 -0.017 0.000 1.057 83 L HN 0.132 nan 8.230 nan 0.000 0.435 84 K N 0.179 120.576 120.400 -0.004 0.000 2.281 84 K HA -0.201 4.119 4.320 -0.000 0.000 0.203 84 K C 0.764 177.360 176.600 -0.006 0.000 1.046 84 K CA 1.648 57.933 56.287 -0.004 0.000 0.938 84 K CB -0.117 32.385 32.500 0.002 0.000 0.737 84 K HN 0.419 nan 8.250 nan 0.000 0.458 85 D N 0.376 120.772 120.400 -0.006 0.000 2.347 85 D HA -0.050 4.590 4.640 -0.000 0.000 0.215 85 D C 0.935 177.230 176.300 -0.009 0.000 0.976 85 D CA 0.785 54.781 54.000 -0.006 0.000 0.884 85 D CB 0.395 41.193 40.800 -0.005 0.000 0.915 85 D HN 0.387 nan 8.370 nan 0.000 0.526 86 E N -0.191 120.002 120.200 -0.012 0.000 2.288 86 E HA 0.239 4.589 4.350 -0.000 0.000 0.200 86 E C 0.423 177.010 176.600 -0.022 0.000 0.880 86 E CA 0.339 56.730 56.400 -0.015 0.000 0.971 86 E CB 0.687 30.378 29.700 -0.015 0.000 0.954 86 E HN 0.087 nan 8.360 nan 0.000 0.489 87 L N 0.791 121.998 121.223 -0.026 0.000 2.334 87 L HA 0.530 4.870 4.340 -0.000 0.000 0.273 87 L C -0.328 176.522 176.870 -0.033 0.000 1.013 87 L CA -0.944 53.873 54.840 -0.038 0.000 0.816 87 L CB 1.675 43.705 42.059 -0.047 0.000 1.278 87 L HN -0.116 nan 8.230 nan 0.000 0.431 88 E N 2.839 123.013 120.200 -0.043 0.000 2.267 88 E HA 0.377 4.727 4.350 -0.000 0.000 0.241 88 E C -0.877 175.692 176.600 -0.052 0.000 0.950 88 E CA -0.223 56.158 56.400 -0.032 0.000 0.776 88 E CB 0.257 29.942 29.700 -0.025 0.000 1.207 88 E HN 0.382 nan 8.360 nan 0.000 0.436 89 I N 3.918 124.465 120.570 -0.039 0.000 2.496 89 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 89 I C -0.047 176.051 176.117 -0.032 0.000 1.080 89 I CA -0.387 60.885 61.300 -0.047 0.000 1.404 89 I CB 0.781 38.764 38.000 -0.028 0.000 1.403 89 I HN 0.254 nan 8.210 nan 0.000 0.539 93 V N 6.000 125.911 119.914 -0.004 0.000 2.240 93 V HA 0.386 4.506 4.120 -0.000 0.000 0.265 93 V C -0.917 174.989 176.094 -0.315 0.000 1.073 93 V CA -0.473 61.702 62.300 -0.209 0.000 0.857 93 V CB 0.245 31.946 31.823 -0.203 0.000 1.114 93 V HN 0.437 nan 8.190 nan 0.000 0.469 94 Y N 2.575 122.528 120.300 -0.577 0.000 2.360 94 Y HA 0.538 5.088 4.550 -0.000 0.000 0.337 94 Y C 0.559 176.111 175.900 -0.579 0.000 1.039 94 Y CA -1.722 56.068 58.100 -0.515 0.000 1.109 94 Y CB 1.459 39.778 38.460 -0.236 0.000 1.201 94 Y HN 0.473 nan 8.280 nan 0.000 0.458 95 F N -0.125 119.847 119.950 0.036 0.000 2.731 95 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 95 F C 0.590 176.297 175.800 -0.155 0.000 1.106 95 F CA 0.007 57.988 58.000 -0.032 0.000 1.329 95 F CB 0.773 39.723 39.000 -0.083 0.000 1.100 95 F HN 0.453 nan 8.300 nan 0.000 0.592 96 E N 0.579 120.786 120.200 0.012 0.000 2.375 96 E HA 0.302 4.652 4.350 -0.000 0.000 0.280 96 E C -1.511 175.084 176.600 -0.007 0.000 0.972 96 E CA -0.990 55.348 56.400 -0.103 0.000 0.782 96 E CB 1.945 31.546 29.700 -0.166 0.000 1.229 96 E HN -0.010 nan 8.360 nan 0.000 0.439 97 K N 3.830 124.230 120.400 -0.000 0.000 2.323 97 K HA 0.483 4.802 4.320 -0.000 0.000 0.259 97 K C -2.604 174.004 176.600 0.014 0.000 0.947 97 K CA -2.033 54.281 56.287 0.046 0.000 0.819 97 K CB 1.464 34.021 32.500 0.094 0.000 1.109 97 K HN 0.260 nan 8.250 nan 0.000 0.429 98 P HA -0.006 nan 4.420 nan 0.000 0.264 98 P C -1.332 175.974 177.300 0.010 0.000 1.193 98 P CA 0.069 63.164 63.100 -0.008 0.000 0.763 98 P CB 0.462 32.150 31.700 -0.021 0.000 0.810 99 R N 1.178 121.684 120.500 0.009 0.000 2.686 99 R HA 0.426 4.766 4.340 -0.000 0.000 0.283 99 R C 0.144 176.453 176.300 0.015 0.000 0.978 99 R CA -0.580 55.534 56.100 0.023 0.000 0.897 99 R CB 0.500 30.823 30.300 0.039 0.000 1.192 99 R HN 0.155 nan 8.270 nan 0.000 0.457 100 T N 0.925 115.491 114.554 0.019 0.000 2.803 100 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 100 T C 0.478 175.186 174.700 0.014 0.000 1.052 100 T CA 2.296 64.404 62.100 0.014 0.000 1.136 100 T CB 0.013 68.890 68.868 0.016 0.000 0.864 100 T HN 0.785 nan 8.240 nan 0.000 0.467 101 T N -0.948 113.619 114.554 0.022 0.000 3.714 101 T HA 0.202 4.552 4.350 -0.000 0.000 0.244 101 T C -0.065 174.658 174.700 0.038 0.000 0.900 101 T CA -0.368 61.747 62.100 0.024 0.000 1.114 101 T CB 0.150 69.033 68.868 0.024 0.000 1.072 101 T HN -0.033 nan 8.240 nan 0.000 0.379 102 V N 1.787 121.730 119.914 0.048 0.000 2.686 102 V HA 0.768 4.888 4.120 -0.000 0.000 0.295 102 V C 0.638 176.781 176.094 0.083 0.000 1.057 102 V CA 0.522 62.862 62.300 0.066 0.000 1.012 102 V CB 0.754 32.613 31.823 0.059 0.000 1.006 102 V HN 0.996 nan 8.190 nan 0.000 0.477 103 G N 2.369 111.238 108.800 0.115 0.000 2.317 103 G HA2 0.084 4.044 3.960 -0.000 0.000 0.445 103 G HA3 0.084 4.044 3.960 -0.000 0.000 0.445 103 G C -1.411 173.628 174.900 0.231 0.000 1.486 103 G CA -0.805 44.389 45.100 0.156 0.000 0.991 103 G HN 1.070 nan 8.290 nan 0.000 0.660 104 W N 2.179 123.513 121.300 0.056 0.000 2.295 104 W HA 0.475 5.135 4.660 -0.000 0.000 0.335 104 W C 1.093 177.669 176.519 0.096 0.000 1.351 104 W CA -0.093 57.297 57.345 0.075 0.000 1.273 104 W CB 0.607 30.093 29.460 0.044 0.000 1.214 104 W HN 0.529 nan 8.180 nan 0.000 0.563 105 K N 5.247 125.545 120.400 -0.169 0.000 2.505 105 K HA 0.300 4.620 4.320 -0.000 0.000 0.192 105 K C 0.742 176.931 176.600 -0.684 0.000 1.025 105 K CA 0.659 56.766 56.287 -0.300 0.000 1.086 105 K CB -0.438 32.016 32.500 -0.077 0.000 0.840 105 K HN 0.785 nan 8.250 nan 0.000 0.514 106 G N 0.589 108.367 108.800 -1.704 0.000 2.612 106 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 106 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 106 G C -0.054 174.240 174.900 -1.011 0.000 1.274 106 G CA -0.694 43.394 45.100 -1.686 0.000 0.849 106 G HN 0.059 nan 8.290 nan 0.000 0.595 107 L N 0.445 121.458 121.223 -0.350 0.000 2.083 107 L HA 0.137 4.477 4.340 -0.000 0.000 0.209 107 L C 2.697 179.522 176.870 -0.075 0.000 1.083 107 L CA 2.417 57.344 54.840 0.145 0.000 0.752 107 L CB -0.552 41.718 42.059 0.351 0.000 0.899 107 L HN 0.646 nan 8.230 nan 0.000 0.433 108 I N -0.828 119.627 120.570 -0.193 0.000 2.206 108 I HA -0.218 3.952 4.170 -0.000 0.000 0.239 108 I C 1.965 177.983 176.117 -0.165 0.000 1.078 108 I CA 1.022 62.177 61.300 -0.242 0.000 1.367 108 I CB -0.448 37.384 38.000 -0.280 0.000 1.078 108 I HN 0.306 nan 8.210 nan 0.000 0.413 109 N N 0.249 118.855 118.700 -0.155 0.000 2.309 109 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 109 N C 0.141 175.710 175.510 0.098 0.000 1.018 109 N CA 1.204 54.210 53.050 -0.074 0.000 0.876 109 N CB -0.048 38.365 38.487 -0.123 0.000 0.972 109 N HN 0.298 nan 8.380 nan 0.000 0.434 110 D N -1.206 119.225 120.400 0.052 0.000 2.823 110 D HA 0.220 4.860 4.640 -0.000 0.000 0.255 110 D C -2.121 174.292 176.300 0.190 0.000 1.257 110 D CA -1.613 52.493 54.000 0.175 0.000 0.803 110 D CB 0.932 41.916 40.800 0.307 0.000 1.384 110 D HN -0.155 nan 8.370 nan 0.000 0.541 111 P HA -0.166 nan 4.420 nan 0.000 0.216 111 P C 0.254 177.499 177.300 -0.093 0.000 1.154 111 P CA 1.352 64.366 63.100 -0.142 0.000 0.865 111 P CB 0.080 31.481 31.700 -0.498 0.000 0.789 115 N N 0.562 119.073 118.700 -0.315 0.000 2.828 115 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 115 N C 1.215 176.089 175.510 -1.059 0.000 1.044 115 N CA 1.275 53.788 53.050 -0.895 0.000 0.851 115 N CB -1.559 36.646 38.487 -0.470 0.000 1.136 115 N HN 0.550 nan 8.380 nan 0.000 0.572 116 S N -0.333 115.079 115.700 -0.480 0.000 2.423 116 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 116 S C 0.733 175.282 174.600 -0.085 0.000 1.014 116 S CA 0.678 58.764 58.200 -0.190 0.000 0.965 116 S CB -0.368 62.849 63.200 0.028 0.000 0.785 116 S HN 0.312 nan 8.310 nan 0.000 0.495 117 F N 1.282 121.280 119.950 0.080 0.000 3.039 117 F HA -0.126 4.400 4.527 -0.000 0.000 0.287 117 F C 0.147 175.956 175.800 0.015 0.000 0.956 117 F CA -0.003 58.015 58.000 0.030 0.000 0.971 117 F CB -2.659 36.352 39.000 0.018 0.000 0.943 117 F HN 0.302 nan 8.300 nan 0.000 0.766 118 Q N 1.207 121.097 119.800 0.149 0.000 3.004 118 Q HA 0.214 4.554 4.340 -0.000 0.000 0.256 118 Q C 1.951 177.963 176.000 0.020 0.000 1.387 118 Q CA 0.081 55.944 55.803 0.101 0.000 0.962 118 Q CB -0.069 28.766 28.738 0.162 0.000 1.676 118 Q HN 0.782 nan 8.270 nan 0.000 0.568 119 I N 0.882 121.468 120.570 0.026 0.000 2.361 119 I HA -0.301 3.869 4.170 -0.000 0.000 0.251 119 I C 1.234 177.304 176.117 -0.078 0.000 1.133 119 I CA 0.904 62.176 61.300 -0.047 0.000 1.413 119 I CB 0.332 38.294 38.000 -0.064 0.000 1.073 119 I HN 0.355 nan 8.210 nan 0.000 0.424 120 N N 0.839 119.518 118.700 -0.035 0.000 2.244 120 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 120 N C 1.396 176.899 175.510 -0.011 0.000 1.016 120 N CA 1.205 54.239 53.050 -0.026 0.000 0.866 120 N CB -0.343 38.150 38.487 0.009 0.000 0.980 120 N HN 0.442 nan 8.380 nan 0.000 0.430 121 D N 0.367 120.767 120.400 0.000 0.000 2.183 121 D HA -0.031 4.609 4.640 -0.000 0.000 0.203 121 D C 1.838 178.098 176.300 -0.066 0.000 0.969 121 D CA 0.614 54.621 54.000 0.011 0.000 0.842 121 D CB -0.069 40.763 40.800 0.053 0.000 0.957 121 D HN 0.266 nan 8.370 nan 0.000 0.484 122 G N 1.214 109.944 108.800 -0.118 0.000 2.480 122 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.216 122 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.216 122 G C 1.859 176.623 174.900 -0.228 0.000 1.200 122 G CA 0.448 45.440 45.100 -0.181 0.000 0.782 122 G HN 0.249 nan 8.290 nan 0.000 0.554 123 L N 0.027 121.127 121.223 -0.205 0.000 2.013 123 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 123 L C 3.211 180.005 176.870 -0.127 0.000 1.073 123 L CA 1.464 56.184 54.840 -0.200 0.000 0.753 123 L CB -0.453 41.497 42.059 -0.181 0.000 0.890 123 L HN 0.160 nan 8.230 nan 0.000 0.432 124 R N 0.171 120.654 120.500 -0.030 0.000 2.080 124 R HA -0.154 4.185 4.340 -0.000 0.000 0.236 124 R C 2.298 178.482 176.300 -0.193 0.000 1.137 124 R CA 1.621 57.751 56.100 0.049 0.000 0.943 124 R CB -0.608 29.814 30.300 0.203 0.000 0.846 124 R HN 0.346 nan 8.270 nan 0.000 0.431 125 I N 0.837 121.322 120.570 -0.141 0.000 2.142 125 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 125 I C 2.757 178.736 176.117 -0.229 0.000 1.078 125 I CA 1.370 62.578 61.300 -0.154 0.000 1.343 125 I CB -0.550 37.398 38.000 -0.086 0.000 1.046 125 I HN 0.196 nan 8.210 nan 0.000 0.405 126 A N 0.800 123.413 122.820 -0.346 0.000 1.851 126 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 126 A C 2.468 179.878 177.584 -0.291 0.000 1.195 126 A CA 2.005 53.717 52.037 -0.541 0.000 0.622 126 A CB -0.775 17.525 19.000 -1.167 0.000 0.831 126 A HN 0.337 nan 8.150 nan 0.000 0.444 127 R N -0.288 120.033 120.500 -0.297 0.000 2.091 127 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 127 R C 2.323 178.391 176.300 -0.385 0.000 1.136 127 R CA 1.959 57.919 56.100 -0.234 0.000 0.959 127 R CB -0.254 29.953 30.300 -0.154 0.000 0.856 127 R HN 0.573 nan 8.270 nan 0.000 0.437 128 K N 0.294 120.268 120.400 -0.710 0.000 2.097 128 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 128 K C 2.090 178.537 176.600 -0.255 0.000 1.049 128 K CA 1.132 56.982 56.287 -0.729 0.000 0.933 128 K CB -0.118 31.895 32.500 -0.813 0.000 0.717 128 K HN 0.121 nan 8.250 nan 0.000 0.442 129 L N 1.647 122.781 121.223 -0.148 0.000 1.994 129 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 129 L C 1.955 178.845 176.870 0.033 0.000 1.071 129 L CA 1.589 56.425 54.840 -0.008 0.000 0.745 129 L CB -0.575 41.537 42.059 0.089 0.000 0.892 129 L HN 0.197 nan 8.230 nan 0.000 0.431 130 L N -1.108 120.156 121.223 0.068 0.000 2.042 130 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 130 L C 2.528 179.424 176.870 0.045 0.000 1.076 130 L CA 1.215 56.109 54.840 0.089 0.000 0.749 130 L CB -0.755 41.382 42.059 0.131 0.000 0.893 130 L HN 0.395 nan 8.230 nan 0.000 0.432 131 L N -0.129 121.096 121.223 0.003 0.000 2.012 131 L HA -0.243 4.096 4.340 -0.000 0.000 0.210 131 L C 2.089 178.976 176.870 0.029 0.000 1.073 131 L CA 1.956 56.807 54.840 0.019 0.000 0.748 131 L CB -0.733 41.332 42.059 0.010 0.000 0.891 131 L HN 0.237 nan 8.230 nan 0.000 0.431 132 D N -0.378 120.032 120.400 0.015 0.000 2.117 132 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 132 D C 2.393 178.713 176.300 0.032 0.000 0.982 132 D CA 1.726 55.742 54.000 0.027 0.000 0.828 132 D CB -0.095 40.718 40.800 0.022 0.000 0.967 132 D HN 0.444 nan 8.370 nan 0.000 0.464 133 I N 1.406 121.998 120.570 0.036 0.000 2.127 133 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 133 I C 2.212 178.353 176.117 0.041 0.000 1.075 133 I CA 0.918 62.242 61.300 0.041 0.000 1.334 133 I CB -0.276 37.754 38.000 0.051 0.000 1.040 133 I HN -0.006 nan 8.210 nan 0.000 0.405 134 N N 0.630 119.358 118.700 0.046 0.000 2.120 134 N HA -0.237 4.503 4.740 -0.000 0.000 0.188 134 N C 1.511 177.043 175.510 0.037 0.000 1.024 134 N CA 1.836 54.913 53.050 0.045 0.000 0.852 134 N CB -0.401 38.114 38.487 0.048 0.000 1.003 134 N HN 0.388 nan 8.380 nan 0.000 0.424 135 D N 0.576 120.998 120.400 0.037 0.000 2.182 135 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 135 D C 1.936 178.255 176.300 0.031 0.000 0.986 135 D CA 1.349 55.370 54.000 0.034 0.000 0.847 135 D CB -0.043 40.781 40.800 0.039 0.000 0.942 135 D HN 0.217 nan 8.370 nan 0.000 0.467 136 S N -1.736 113.982 115.700 0.030 0.000 2.515 136 S HA 0.168 4.638 4.470 -0.000 0.000 0.231 136 S C 1.785 176.402 174.600 0.027 0.000 0.987 136 S CA 0.932 59.147 58.200 0.025 0.000 0.936 136 S CB 0.220 63.431 63.200 0.019 0.000 0.766 136 S HN 0.499 nan 8.310 nan 0.000 0.528 137 G N -0.064 108.756 108.800 0.034 0.000 2.192 137 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.193 137 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.193 137 G C -0.336 174.590 174.900 0.043 0.000 0.999 137 G CA -0.056 45.069 45.100 0.041 0.000 0.659 137 G HN 0.660 nan 8.290 nan 0.000 0.503 138 L N 2.463 123.709 121.223 0.038 0.000 2.264 138 L HA 0.741 5.081 4.340 -0.000 0.000 0.289 138 L C -2.137 174.763 176.870 0.050 0.000 1.044 138 L CA -2.390 52.474 54.840 0.040 0.000 0.807 138 L CB 1.015 43.094 42.059 0.033 0.000 1.192 138 L HN -0.120 nan 8.230 nan 0.000 0.425 139 P HA 0.367 nan 4.420 nan 0.000 0.272 139 P C -1.471 175.872 177.300 0.072 0.000 1.240 139 P CA -0.294 62.849 63.100 0.070 0.000 0.791 139 P CB 0.902 32.649 31.700 0.077 0.000 0.978 140 A N 1.008 123.883 122.820 0.091 0.000 2.386 140 A HA 0.781 5.101 4.320 -0.000 0.000 0.311 140 A C -1.126 176.539 177.584 0.135 0.000 1.068 140 A CA -0.639 51.453 52.037 0.091 0.000 0.743 140 A CB 1.421 20.469 19.000 0.080 0.000 1.258 140 A HN 0.475 nan 8.150 nan 0.000 0.429 141 A N 0.876 123.790 122.820 0.156 0.000 2.342 141 A HA 0.902 5.222 4.320 -0.000 0.000 0.323 141 A C 0.191 177.904 177.584 0.215 0.000 1.125 141 A CA 0.049 52.267 52.037 0.301 0.000 0.785 141 A CB 1.325 20.563 19.000 0.396 0.000 1.221 141 A HN 2.016 nan 8.150 nan 0.000 0.463 142 G N 0.028 108.819 108.800 -0.015 0.000 2.798 142 G HA2 0.609 4.569 3.960 -0.000 0.000 0.286 142 G HA3 0.609 4.569 3.960 -0.000 0.000 0.286 142 G C -1.133 173.215 174.900 -0.920 0.000 1.389 142 G CA -0.413 44.410 45.100 -0.462 0.000 0.894 142 G HN 0.842 nan 8.290 nan 0.000 0.488 143 E N -1.079 118.351 120.200 -1.283 0.000 2.263 143 E HA 0.676 5.025 4.350 -0.000 0.000 0.264 143 E C -1.608 174.459 176.600 -0.889 0.000 0.923 143 E CA -0.857 54.911 56.400 -1.053 0.000 0.802 143 E CB 1.894 30.948 29.700 -1.076 0.000 1.228 143 E HN 0.243 nan 8.360 nan 0.000 0.417 144 F N 3.292 123.077 119.950 -0.275 0.000 2.496 144 F HA 0.296 4.823 4.527 -0.000 0.000 0.341 144 F C 0.536 176.277 175.800 -0.099 0.000 1.134 144 F CA -0.642 57.260 58.000 -0.164 0.000 0.968 144 F CB 1.202 40.105 39.000 -0.161 0.000 1.205 144 F HN 0.414 nan 8.300 nan 0.000 0.436 145 L N 1.305 122.597 121.223 0.114 0.000 2.416 145 L HA 0.116 4.456 4.340 -0.000 0.000 0.216 145 L C -0.051 176.942 176.870 0.205 0.000 1.098 145 L CA 0.279 55.178 54.840 0.099 0.000 0.840 145 L CB -0.233 41.835 42.059 0.016 0.000 0.981 145 L HN 0.580 nan 8.230 nan 0.000 0.462 149 T N 2.594 117.211 114.554 0.105 0.000 2.759 149 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 149 T C -0.958 173.862 174.700 0.200 0.000 1.042 149 T CA 1.843 64.038 62.100 0.158 0.000 1.140 149 T CB -1.102 67.846 68.868 0.133 0.000 0.864 149 T HN 0.195 nan 8.240 nan 0.000 0.455 150 P HA -0.139 nan 4.420 nan 0.000 0.216 150 P C 1.743 178.997 177.300 -0.077 0.000 1.154 150 P CA 1.079 63.959 63.100 -0.367 0.000 0.865 150 P CB -0.112 31.164 31.700 -0.707 0.000 0.789 151 Q N -1.902 117.891 119.800 -0.012 0.000 2.181 151 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 151 Q C 1.865 177.788 176.000 -0.129 0.000 0.980 151 Q CA 1.620 57.369 55.803 -0.089 0.000 0.862 151 Q CB -0.707 27.927 28.738 -0.174 0.000 0.905 151 Q HN 0.490 nan 8.270 nan 0.000 0.429 152 Y N -1.063 119.236 120.300 -0.001 0.000 2.490 152 Y HA 0.062 4.611 4.550 -0.000 0.000 0.285 152 Y C 1.869 177.795 175.900 0.044 0.000 1.117 152 Y CA 0.521 58.630 58.100 0.014 0.000 1.262 152 Y CB 0.357 38.815 38.460 -0.004 0.000 1.043 152 Y HN -0.026 nan 8.280 nan 0.000 0.553 153 L N -2.425 118.942 121.223 0.240 0.000 3.076 153 L HA 0.381 4.720 4.340 -0.000 0.000 0.271 153 L C 2.204 179.223 176.870 0.248 0.000 1.152 153 L CA 0.489 55.467 54.840 0.229 0.000 0.996 153 L CB -0.348 41.869 42.059 0.263 0.000 1.453 153 L HN -0.055 nan 8.230 nan 0.000 0.571 154 A N 1.505 124.467 122.820 0.236 0.000 1.997 154 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 154 A C 1.885 179.561 177.584 0.154 0.000 1.172 154 A CA 2.230 54.404 52.037 0.229 0.000 0.645 154 A CB -0.642 18.354 19.000 -0.006 0.000 0.813 154 A HN 0.651 nan 8.150 nan 0.000 0.454 155 D N -0.957 119.506 120.400 0.105 0.000 2.378 155 D HA 0.028 4.667 4.640 -0.000 0.000 0.227 155 D C 0.756 177.111 176.300 0.091 0.000 1.012 155 D CA 0.348 54.397 54.000 0.080 0.000 0.905 155 D CB -0.144 40.691 40.800 0.057 0.000 0.895 155 D HN 0.475 nan 8.370 nan 0.000 0.532 159 W N 0.555 121.889 121.300 0.056 0.000 3.645 159 W HA 0.577 5.237 4.660 -0.000 0.000 0.285 159 W C -1.079 175.437 176.519 -0.004 0.000 1.266 159 W CA -0.079 57.296 57.345 0.050 0.000 1.212 159 W CB 0.554 30.052 29.460 0.064 0.000 1.306 159 W HN 0.218 nan 8.180 nan 0.000 0.552 160 G N 1.477 109.808 108.800 -0.781 0.000 2.680 160 G HA2 0.885 4.845 3.960 -0.000 0.000 0.290 160 G HA3 0.885 4.845 3.960 -0.000 0.000 0.290 160 G C -1.959 172.151 174.900 -1.317 0.000 1.355 160 G CA -0.360 44.278 45.100 -0.771 0.000 0.903 160 G HN 1.118 nan 8.290 nan 0.000 0.474 161 A N 0.219 122.538 122.820 -0.835 0.000 2.414 161 A HA 0.711 5.031 4.320 -0.000 0.000 0.306 161 A C -1.004 176.303 177.584 -0.462 0.000 1.054 161 A CA -0.556 51.084 52.037 -0.661 0.000 0.724 161 A CB 1.404 20.277 19.000 -0.212 0.000 1.267 161 A HN 0.539 nan 8.150 nan 0.000 0.418 162 I N 3.016 123.290 120.570 -0.493 0.000 2.306 162 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 162 I C 1.233 177.229 176.117 -0.202 0.000 1.036 162 I CA 0.011 61.094 61.300 -0.362 0.000 1.221 162 I CB 0.295 37.988 38.000 -0.512 0.000 1.385 162 I HN 0.833 nan 8.210 nan 0.000 0.472 163 G N 4.212 112.916 108.800 -0.159 0.000 2.720 163 G HA2 0.190 4.150 3.960 -0.000 0.000 0.237 163 G HA3 0.190 4.150 3.960 -0.000 0.000 0.237 163 G C 1.106 175.963 174.900 -0.071 0.000 1.239 163 G CA 0.274 45.315 45.100 -0.098 0.000 0.847 163 G HN 0.769 nan 8.290 nan 0.000 0.593 164 A N 0.919 123.712 122.820 -0.046 0.000 1.917 164 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 164 A C 2.427 179.988 177.584 -0.038 0.000 1.182 164 A CA 1.799 53.822 52.037 -0.023 0.000 0.633 164 A CB -0.320 18.668 19.000 -0.021 0.000 0.819 164 A HN 0.694 nan 8.150 nan 0.000 0.448 165 R N -0.935 119.527 120.500 -0.063 0.000 2.235 165 R HA -0.045 4.295 4.340 -0.000 0.000 0.213 165 R C 1.529 177.757 176.300 -0.119 0.000 1.059 165 R CA 1.497 57.553 56.100 -0.073 0.000 0.997 165 R CB -0.208 30.050 30.300 -0.070 0.000 0.884 165 R HN 0.766 nan 8.270 nan 0.000 0.462 166 T N -5.060 109.387 114.554 -0.178 0.000 3.003 166 T HA 0.097 4.447 4.350 -0.000 0.000 0.261 166 T C 1.616 176.233 174.700 -0.138 0.000 1.003 166 T CA -0.072 61.845 62.100 -0.306 0.000 0.917 166 T CB 0.454 68.859 68.868 -0.772 0.000 1.084 166 T HN -0.140 nan 8.240 nan 0.000 0.522 167 T N 2.557 117.103 114.554 -0.013 0.000 2.721 167 T HA -0.159 4.190 4.350 -0.000 0.000 0.268 167 T C 1.569 176.306 174.700 0.061 0.000 1.038 167 T CA 1.962 64.149 62.100 0.146 0.000 1.145 167 T CB -0.278 68.681 68.868 0.152 0.000 0.858 167 T HN 0.664 nan 8.240 nan 0.000 0.459 168 E N 0.598 120.801 120.200 0.005 0.000 2.478 168 E HA 0.086 4.436 4.350 -0.000 0.000 0.194 168 E C 0.563 177.163 176.600 -0.000 0.000 1.045 168 E CA -0.192 56.200 56.400 -0.013 0.000 0.868 168 E CB 0.163 29.853 29.700 -0.017 0.000 0.885 168 E HN 0.212 nan 8.360 nan 0.000 0.505 169 S N 0.718 116.432 115.700 0.024 0.000 2.488 169 S HA -0.013 4.457 4.470 -0.000 0.000 0.278 169 S C 0.816 175.460 174.600 0.073 0.000 1.259 169 S CA -0.382 57.864 58.200 0.077 0.000 1.061 169 S CB 1.220 64.535 63.200 0.193 0.000 0.910 169 S HN 0.235 nan 8.310 nan 0.000 0.491 170 Q N 4.281 124.091 119.800 0.017 0.000 2.084 170 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 170 Q C 1.837 177.786 176.000 -0.085 0.000 0.978 170 Q CA 2.142 57.918 55.803 -0.046 0.000 0.844 170 Q CB -0.619 28.091 28.738 -0.047 0.000 0.898 170 Q HN 0.726 nan 8.270 nan 0.000 0.426 171 V N 0.023 119.895 119.914 -0.070 0.000 2.392 171 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 171 V C 1.763 177.668 176.094 -0.316 0.000 1.059 171 V CA 2.289 64.477 62.300 -0.188 0.000 1.051 171 V CB -0.767 30.924 31.823 -0.221 0.000 0.658 171 V HN 0.464 nan 8.190 nan 0.000 0.455 172 H N -0.322 118.660 119.070 -0.147 0.000 2.462 172 H HA 0.035 4.591 4.556 -0.000 0.000 0.292 172 H C 2.478 177.753 175.328 -0.089 0.000 1.049 172 H CA 1.089 57.049 56.048 -0.145 0.000 1.334 172 H CB -0.068 29.652 29.762 -0.071 0.000 1.404 172 H HN 0.340 nan 8.280 nan 0.000 0.544 173 R N 0.571 121.102 120.500 0.053 0.000 2.062 173 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 173 R C 1.980 178.217 176.300 -0.105 0.000 1.128 173 R CA 1.338 57.472 56.100 0.057 0.000 0.960 173 R CB -0.043 30.211 30.300 -0.077 0.000 0.855 173 R HN 0.473 nan 8.270 nan 0.000 0.432 174 E N 0.989 121.021 120.200 -0.279 0.000 2.049 174 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 174 E C 1.999 178.455 176.600 -0.240 0.000 1.007 174 E CA 1.469 57.715 56.400 -0.257 0.000 0.809 174 E CB -0.319 29.288 29.700 -0.156 0.000 0.749 174 E HN 0.109 nan 8.360 nan 0.000 0.450 175 L N 1.202 122.036 121.223 -0.648 0.000 2.043 175 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 175 L C 2.204 178.869 176.870 -0.342 0.000 1.075 175 L CA 2.314 56.605 54.840 -0.915 0.000 0.752 175 L CB -0.722 40.815 42.059 -0.871 0.000 0.891 175 L HN 0.074 nan 8.230 nan 0.000 0.432 176 A N -0.769 121.947 122.820 -0.173 0.000 1.969 176 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 176 A C 2.410 180.003 177.584 0.014 0.000 1.169 176 A CA 1.609 53.599 52.037 -0.078 0.000 0.635 176 A CB -1.096 17.903 19.000 -0.003 0.000 0.810 176 A HN 0.713 nan 8.150 nan 0.000 0.445 177 S N -1.004 114.741 115.700 0.075 0.000 2.547 177 S HA 0.143 4.612 4.470 -0.000 0.000 0.235 177 S C 1.461 176.139 174.600 0.130 0.000 0.980 177 S CA 1.152 59.437 58.200 0.143 0.000 0.941 177 S CB -0.327 63.033 63.200 0.267 0.000 0.763 177 S HN 0.650 nan 8.310 nan 0.000 0.532 178 G N 0.330 109.199 108.800 0.115 0.000 2.944 178 G HA2 0.391 4.351 3.960 -0.000 0.000 0.223 178 G HA3 0.391 4.351 3.960 -0.000 0.000 0.223 178 G C 0.245 175.176 174.900 0.051 0.000 1.071 178 G CA -0.509 44.673 45.100 0.137 0.000 0.806 178 G HN 0.441 nan 8.290 nan 0.000 0.538 179 L N 1.394 122.609 121.223 -0.013 0.000 2.461 179 L HA 0.147 4.486 4.340 -0.000 0.000 0.272 179 L C 1.292 178.157 176.870 -0.009 0.000 1.197 179 L CA -0.304 54.505 54.840 -0.051 0.000 0.836 179 L CB 1.302 43.308 42.059 -0.088 0.000 1.105 179 L HN -0.032 nan 8.230 nan 0.000 0.477 180 S N 0.308 116.008 115.700 -0.000 0.000 2.650 180 S HA 0.053 4.523 4.470 -0.000 0.000 0.219 180 S C 0.115 174.735 174.600 0.033 0.000 0.960 180 S CA -0.363 57.848 58.200 0.017 0.000 0.925 180 S CB -0.448 62.764 63.200 0.020 0.000 0.775 180 S HN 0.764 nan 8.310 nan 0.000 0.525 181 C N -0.489 118.830 119.300 0.032 0.000 2.889 181 C HA 0.752 5.212 4.460 -0.000 0.000 0.307 181 C C -3.221 171.767 174.990 -0.003 0.000 1.251 181 C CA -3.094 55.952 59.018 0.046 0.000 1.593 181 C CB 0.798 28.582 27.740 0.074 0.000 2.104 181 C HN 0.017 nan 8.230 nan 0.000 0.476 182 P HA 0.296 nan 4.420 nan 0.000 0.266 182 P C -0.702 176.395 177.300 -0.339 0.000 1.195 182 P CA 0.195 63.299 63.100 0.006 0.000 0.768 182 P CB 0.432 32.279 31.700 0.245 0.000 0.838 183 V N 2.795 122.482 119.914 -0.378 0.000 2.680 183 V HA 0.717 4.837 4.120 -0.000 0.000 0.309 183 V C 0.558 176.183 176.094 -0.782 0.000 1.052 183 V CA -0.485 61.405 62.300 -0.684 0.000 0.908 183 V CB 2.157 33.671 31.823 -0.516 0.000 1.001 183 V HN 0.694 nan 8.190 nan 0.000 0.431 184 G N 2.612 110.817 108.800 -0.992 0.000 2.478 184 G HA2 0.674 4.633 3.960 -0.000 0.000 0.317 184 G HA3 0.674 4.633 3.960 -0.000 0.000 0.317 184 G C -1.277 173.355 174.900 -0.446 0.000 1.259 184 G CA -0.308 44.389 45.100 -0.672 0.000 0.933 184 G HN 0.371 nan 8.290 nan 0.000 0.478 185 F N 1.474 121.328 119.950 -0.159 0.000 2.408 185 F HA 0.417 4.944 4.527 -0.000 0.000 0.344 185 F C 0.972 176.773 175.800 0.002 0.000 1.112 185 F CA -0.547 57.408 58.000 -0.075 0.000 1.096 185 F CB 2.007 40.969 39.000 -0.063 0.000 1.129 185 F HN 0.092 nan 8.300 nan 0.000 0.486 186 K N 3.531 124.025 120.400 0.157 0.000 2.174 186 K HA 0.192 4.512 4.320 -0.000 0.000 0.275 186 K C 0.046 176.708 176.600 0.104 0.000 1.015 186 K CA -0.783 55.575 56.287 0.118 0.000 0.933 186 K CB 0.762 33.295 32.500 0.055 0.000 1.025 186 K HN 0.701 nan 8.250 nan 0.000 0.463 187 N N 0.556 119.308 118.700 0.087 0.000 2.381 187 N HA -0.022 4.718 4.740 -0.000 0.000 0.241 187 N C 0.373 175.905 175.510 0.036 0.000 1.279 187 N CA -0.334 52.752 53.050 0.059 0.000 0.896 187 N CB 0.287 38.803 38.487 0.048 0.000 1.118 187 N HN 0.546 nan 8.380 nan 0.000 0.438 188 G N -0.208 108.605 108.800 0.023 0.000 2.720 188 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.237 188 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.237 188 G C 0.900 175.806 174.900 0.009 0.000 1.239 188 G CA -0.096 45.011 45.100 0.011 0.000 0.847 188 G HN 0.650 nan 8.290 nan 0.000 0.593 189 T N 0.730 115.287 114.554 0.005 0.000 2.665 189 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 189 T C 1.982 176.688 174.700 0.010 0.000 1.035 189 T CA 2.091 64.195 62.100 0.008 0.000 1.151 189 T CB -0.328 68.543 68.868 0.005 0.000 0.862 189 T HN 0.785 nan 8.240 nan 0.000 0.438 190 D N 0.186 120.589 120.400 0.006 0.000 2.363 190 D HA 0.227 4.867 4.640 -0.000 0.000 0.226 190 D C 1.404 177.704 176.300 -0.000 0.000 1.020 190 D CA 0.821 54.824 54.000 0.005 0.000 0.892 190 D CB -0.576 40.227 40.800 0.005 0.000 0.900 190 D HN 0.528 nan 8.370 nan 0.000 0.531 191 G N -0.914 107.886 108.800 -0.001 0.000 2.218 191 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 191 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 191 G C 0.468 175.366 174.900 -0.003 0.000 0.994 191 G CA -0.018 45.075 45.100 -0.011 0.000 0.637 191 G HN 0.411 nan 8.290 nan 0.000 0.505 192 T N 2.075 116.631 114.554 0.004 0.000 2.891 192 T HA 0.232 4.582 4.350 -0.000 0.000 0.296 192 T C 1.720 176.428 174.700 0.012 0.000 1.025 192 T CA 0.621 62.725 62.100 0.007 0.000 1.149 192 T CB 0.769 69.640 68.868 0.004 0.000 1.007 192 T HN 0.187 nan 8.240 nan 0.000 0.528 193 I N 2.246 122.825 120.570 0.016 0.000 3.081 193 I HA 0.075 4.245 4.170 -0.000 0.000 0.274 193 I C 2.217 178.340 176.117 0.011 0.000 1.178 193 I CA 0.576 61.889 61.300 0.022 0.000 1.460 193 I CB -0.720 37.299 38.000 0.032 0.000 1.137 193 I HN 0.484 nan 8.210 nan 0.000 0.443 194 K N 2.064 122.466 120.400 0.003 0.000 2.044 194 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 194 K C 2.112 178.695 176.600 -0.028 0.000 1.049 194 K CA 2.070 58.352 56.287 -0.010 0.000 0.927 194 K CB -0.781 31.714 32.500 -0.008 0.000 0.713 194 K HN 0.282 nan 8.250 nan 0.000 0.443 195 V N -1.633 118.266 119.914 -0.026 0.000 2.380 195 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 195 V C 2.122 178.167 176.094 -0.080 0.000 1.063 195 V CA 2.172 64.446 62.300 -0.044 0.000 1.055 195 V CB -1.403 30.406 31.823 -0.023 0.000 0.657 195 V HN 0.283 nan 8.190 nan 0.000 0.455 196 A N 0.089 122.880 122.820 -0.048 0.000 2.016 196 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 196 A C 2.167 179.672 177.584 -0.131 0.000 1.162 196 A CA 1.438 53.434 52.037 -0.068 0.000 0.662 196 A CB -0.491 18.543 19.000 0.056 0.000 0.812 196 A HN 0.565 nan 8.150 nan 0.000 0.450 197 I N -0.134 120.392 120.570 -0.074 0.000 2.233 197 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 197 I C 1.762 177.809 176.117 -0.117 0.000 1.093 197 I CA 1.232 62.493 61.300 -0.065 0.000 1.380 197 I CB -0.385 37.602 38.000 -0.022 0.000 1.067 197 I HN 0.221 nan 8.210 nan 0.000 0.413 198 D N 1.333 121.663 120.400 -0.116 0.000 2.123 198 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 198 D C 2.238 178.406 176.300 -0.220 0.000 0.992 198 D CA 1.652 55.578 54.000 -0.124 0.000 0.833 198 D CB -0.237 40.507 40.800 -0.094 0.000 0.954 198 D HN 0.357 nan 8.370 nan 0.000 0.455 199 A N 1.240 123.835 122.820 -0.376 0.000 1.865 199 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 199 A C 2.426 179.530 177.584 -0.799 0.000 1.191 199 A CA 1.180 52.770 52.037 -0.746 0.000 0.623 199 A CB -0.844 17.366 19.000 -1.317 0.000 0.826 199 A HN 0.218 nan 8.150 nan 0.000 0.444 200 I N -0.063 120.135 120.570 -0.620 0.000 2.194 200 I HA -0.308 3.862 4.170 -0.000 0.000 0.246 200 I C 2.230 178.280 176.117 -0.111 0.000 1.093 200 I CA 1.481 62.624 61.300 -0.261 0.000 1.355 200 I CB -0.646 37.309 38.000 -0.075 0.000 1.046 200 I HN 0.362 nan 8.210 nan 0.000 0.413 201 N N 1.083 119.720 118.700 -0.105 0.000 2.106 201 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 201 N C 1.959 177.467 175.510 -0.003 0.000 1.029 201 N CA 1.625 54.654 53.050 -0.034 0.000 0.848 201 N CB -0.325 38.145 38.487 -0.029 0.000 1.007 201 N HN 0.346 nan 8.380 nan 0.000 0.423 202 A N 1.277 124.078 122.820 -0.031 0.000 1.865 202 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 202 A C 2.251 179.929 177.584 0.157 0.000 1.191 202 A CA 2.153 54.232 52.037 0.071 0.000 0.623 202 A CB -1.059 17.919 19.000 -0.037 0.000 0.826 202 A HN 0.316 nan 8.150 nan 0.000 0.444 203 A N -0.775 122.080 122.820 0.057 0.000 2.234 203 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 203 A C 2.056 179.733 177.584 0.154 0.000 1.167 203 A CA 1.631 53.762 52.037 0.157 0.000 0.698 203 A CB -1.038 18.121 19.000 0.264 0.000 0.779 203 A HN 0.786 nan 8.150 nan 0.000 0.475 204 G N -1.296 107.572 108.800 0.112 0.000 2.683 204 G HA2 0.393 4.353 3.960 -0.000 0.000 0.213 204 G HA3 0.393 4.353 3.960 -0.000 0.000 0.213 204 G C 0.630 175.569 174.900 0.065 0.000 1.142 204 G CA 0.719 45.870 45.100 0.086 0.000 0.793 204 G HN 0.787 nan 8.290 nan 0.000 0.534 205 A N 0.041 122.902 122.820 0.069 0.000 2.281 205 A HA 0.798 5.117 4.320 -0.000 0.000 0.329 205 A C -2.754 174.754 177.584 -0.128 0.000 1.122 205 A CA -1.531 50.472 52.037 -0.057 0.000 0.850 205 A CB 1.161 20.076 19.000 -0.142 0.000 1.207 205 A HN 0.056 nan 8.150 nan 0.000 0.495 206 P HA 0.416 nan 4.420 nan 0.000 0.279 206 P C -0.732 176.350 177.300 -0.363 0.000 1.239 206 P CA 0.352 63.359 63.100 -0.155 0.000 0.789 206 P CB 0.639 32.274 31.700 -0.108 0.000 0.933 207 H N 0.033 119.139 119.070 0.060 0.000 2.966 207 H HA 0.426 4.981 4.556 -0.000 0.000 0.330 207 H C -0.953 174.422 175.328 0.078 0.000 1.292 207 H CA -0.384 55.709 56.048 0.076 0.000 1.127 207 H CB 1.426 31.255 29.762 0.112 0.000 1.863 207 H HN 0.336 nan 8.280 nan 0.000 0.543 208 C N 2.207 121.647 119.300 0.233 0.000 2.417 208 C HA 0.661 5.121 4.460 -0.000 0.000 0.324 208 C C -0.643 174.455 174.990 0.181 0.000 1.240 208 C CA -0.780 58.296 59.018 0.096 0.000 1.632 208 C CB -0.751 27.013 27.740 0.040 0.000 2.241 208 C HN 0.609 nan 8.230 nan 0.000 0.499 209 F N 0.687 120.634 119.950 -0.005 0.000 2.654 209 F HA 0.799 5.326 4.527 -0.000 0.000 0.308 209 F C -1.511 174.266 175.800 -0.039 0.000 1.108 209 F CA -1.409 56.571 58.000 -0.034 0.000 0.957 209 F CB 0.506 39.469 39.000 -0.062 0.000 1.309 209 F HN 0.342 nan 8.300 nan 0.000 0.446 210 L N 2.538 123.831 121.223 0.116 0.000 2.375 210 L HA 0.771 5.111 4.340 -0.000 0.000 0.271 210 L C 0.374 177.311 176.870 0.111 0.000 1.107 210 L CA -0.388 54.461 54.840 0.014 0.000 0.806 210 L CB 1.325 43.398 42.059 0.024 0.000 1.146 210 L HN 1.026 nan 8.230 nan 0.000 0.447 211 S N 1.045 116.757 115.700 0.021 0.000 3.554 211 S HA 0.582 5.052 4.470 -0.000 0.000 0.300 211 S C -1.618 172.992 174.600 0.018 0.000 1.181 211 S CA 0.123 58.364 58.200 0.069 0.000 1.296 211 S CB 0.956 64.246 63.200 0.151 0.000 1.613 211 S HN 0.596 nan 8.310 nan 0.000 0.487 212 V N 1.337 121.258 119.914 0.011 0.000 2.925 212 V HA 0.866 4.985 4.120 -0.000 0.000 0.311 212 V C 0.187 176.264 176.094 -0.028 0.000 1.104 212 V CA 0.042 62.342 62.300 0.000 0.000 0.954 212 V CB 0.779 32.609 31.823 0.012 0.000 1.022 212 V HN 1.266 nan 8.190 nan 0.000 0.427 213 T N 0.327 114.875 114.554 -0.010 0.000 2.748 213 T HA 0.249 4.599 4.350 -0.000 0.000 0.304 213 T C 0.843 175.539 174.700 -0.006 0.000 1.041 213 T CA 0.389 62.489 62.100 0.001 0.000 1.033 213 T CB 0.482 69.385 68.868 0.057 0.000 0.995 213 T HN 0.815 nan 8.240 nan 0.000 0.536 214 K N -0.089 120.346 120.400 0.058 0.000 2.280 214 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 214 K C 1.485 178.149 176.600 0.106 0.000 1.047 214 K CA 1.165 57.492 56.287 0.067 0.000 0.942 214 K CB -0.203 32.412 32.500 0.192 0.000 0.739 214 K HN 0.747 nan 8.250 nan 0.000 0.457 215 W N -0.189 120.967 121.300 -0.240 0.000 3.180 215 W HA 0.096 4.755 4.660 -0.000 0.000 0.254 215 W C 0.635 176.784 176.519 -0.616 0.000 1.318 215 W CA 0.503 57.642 57.345 -0.344 0.000 1.608 215 W CB 0.348 29.661 29.460 -0.245 0.000 1.124 215 W HN 0.354 nan 8.180 nan 0.000 0.694 216 G N 0.643 109.263 108.800 -0.299 0.000 2.141 216 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.242 216 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.242 216 G C -0.344 174.417 174.900 -0.231 0.000 0.982 216 G CA -0.064 44.873 45.100 -0.272 0.000 0.662 216 G HN 0.500 nan 8.290 nan 0.000 0.527 217 H N 0.349 119.468 119.070 0.081 0.000 2.458 217 H HA 0.617 5.173 4.556 -0.000 0.000 0.330 217 H C 0.775 176.117 175.328 0.023 0.000 1.111 217 H CA -0.068 56.013 56.048 0.054 0.000 1.245 217 H CB 1.558 31.355 29.762 0.059 0.000 1.456 217 H HN 0.281 nan 8.280 nan 0.000 0.488 218 S N 2.448 118.230 115.700 0.137 0.000 2.702 218 S HA 0.256 4.726 4.470 -0.000 0.000 0.314 218 S C 0.011 174.637 174.600 0.043 0.000 1.244 218 S CA 0.005 58.242 58.200 0.063 0.000 1.058 218 S CB -0.415 62.812 63.200 0.044 0.000 0.783 218 S HN 0.771 nan 8.310 nan 0.000 0.503 219 A N 4.490 127.311 122.820 0.002 0.000 2.594 219 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 219 A C -0.882 176.648 177.584 -0.090 0.000 1.105 219 A CA -0.872 51.144 52.037 -0.037 0.000 0.694 219 A CB 1.216 20.191 19.000 -0.041 0.000 1.291 219 A HN 1.061 nan 8.150 nan 0.000 0.410 220 I N 1.373 121.874 120.570 -0.114 0.000 2.354 220 I HA 0.614 4.784 4.170 -0.000 0.000 0.292 220 I C -1.229 174.740 176.117 -0.247 0.000 0.989 220 I CA -0.754 60.447 61.300 -0.165 0.000 1.188 220 I CB 1.343 39.277 38.000 -0.110 0.000 1.342 220 I HN 0.372 nan 8.210 nan 0.000 0.457 221 V N 7.393 127.040 119.914 -0.445 0.000 2.483 221 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 221 V C -0.207 175.648 176.094 -0.399 0.000 1.035 221 V CA -0.755 61.222 62.300 -0.537 0.000 0.896 221 V CB 1.557 32.748 31.823 -1.054 0.000 0.986 221 V HN 0.671 nan 8.190 nan 0.000 0.447 222 N N 2.767 121.334 118.700 -0.221 0.000 2.479 222 N HA 0.364 5.104 4.740 -0.000 0.000 0.261 222 N C 0.037 175.513 175.510 -0.057 0.000 0.979 222 N CA -0.236 52.750 53.050 -0.107 0.000 0.930 222 N CB 2.223 40.664 38.487 -0.077 0.000 1.172 222 N HN 0.863 nan 8.380 nan 0.000 0.499 223 T N -1.699 112.867 114.554 0.020 0.000 2.824 223 T HA 0.264 4.614 4.350 -0.000 0.000 0.277 223 T C 1.233 175.956 174.700 0.039 0.000 0.975 223 T CA -0.517 61.624 62.100 0.069 0.000 0.966 223 T CB 1.038 70.015 68.868 0.182 0.000 1.054 223 T HN 0.324 nan 8.240 nan 0.000 0.533 224 S N -1.360 114.364 115.700 0.039 0.000 2.578 224 S HA 0.550 5.020 4.470 -0.000 0.000 0.231 224 S C 1.001 175.617 174.600 0.027 0.000 0.994 224 S CA -0.007 58.204 58.200 0.018 0.000 0.956 224 S CB -0.763 62.443 63.200 0.009 0.000 0.870 224 S HN 2.039 nan 8.310 nan 0.000 0.494 225 G N 1.516 110.351 108.800 0.059 0.000 2.785 225 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 225 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 225 G C -1.184 173.760 174.900 0.073 0.000 1.155 225 G CA -0.687 44.455 45.100 0.071 0.000 0.760 225 G HN 0.460 nan 8.290 nan 0.000 0.624 226 N N 0.634 119.389 118.700 0.092 0.000 2.407 226 N HA 0.592 5.332 4.740 -0.000 0.000 0.277 226 N C 1.128 176.697 175.510 0.097 0.000 0.995 226 N CA 0.321 53.422 53.050 0.084 0.000 0.903 226 N CB 1.486 40.022 38.487 0.082 0.000 1.218 226 N HN 1.046 nan 8.380 nan 0.000 0.487 227 G N 1.254 110.112 108.800 0.097 0.000 3.088 227 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 227 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 227 G C -0.069 174.925 174.900 0.156 0.000 1.159 227 G CA -0.058 45.113 45.100 0.118 0.000 0.760 227 G HN 0.518 nan 8.290 nan 0.000 0.550 228 D N 0.729 121.227 120.400 0.163 0.000 3.179 228 D HA 0.281 4.921 4.640 -0.000 0.000 0.267 228 D C -0.114 176.287 176.300 0.168 0.000 1.348 228 D CA -0.213 53.911 54.000 0.206 0.000 0.897 228 D CB 0.102 41.049 40.800 0.246 0.000 1.062 228 D HN 0.021 nan 8.370 nan 0.000 0.494 229 C N 0.786 120.182 119.300 0.161 0.000 2.435 229 C HA 0.740 5.199 4.460 -0.000 0.000 0.333 229 C C 0.121 175.234 174.990 0.204 0.000 1.202 229 C CA -0.688 58.409 59.018 0.133 0.000 1.830 229 C CB 0.473 28.365 27.740 0.253 0.000 2.326 229 C HN 0.610 nan 8.230 nan 0.000 0.507 230 H N -0.435 118.779 119.070 0.239 0.000 2.990 230 H HA 0.730 5.286 4.556 -0.000 0.000 0.343 230 H C -1.024 174.452 175.328 0.248 0.000 1.270 230 H CA -0.971 55.205 56.048 0.213 0.000 1.118 230 H CB 0.569 30.452 29.762 0.202 0.000 1.861 230 H HN 0.639 nan 8.280 nan 0.000 0.544 231 I N 0.808 121.634 120.570 0.427 0.000 2.834 231 I HA 0.429 4.599 4.170 -0.000 0.000 0.305 231 I C -0.776 175.600 176.117 0.433 0.000 1.008 231 I CA -0.887 60.613 61.300 0.335 0.000 1.273 231 I CB 0.449 38.576 38.000 0.212 0.000 1.432 231 I HN 0.594 nan 8.210 nan 0.000 0.557 232 I N 6.872 127.624 120.570 0.304 0.000 2.468 232 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 232 I C -1.043 175.187 176.117 0.189 0.000 1.039 232 I CA -0.522 60.947 61.300 0.282 0.000 1.074 232 I CB 1.698 39.872 38.000 0.290 0.000 1.228 232 I HN 0.380 nan 8.210 nan 0.000 0.436 233 L N 7.043 128.367 121.223 0.169 0.000 2.278 233 L HA 0.378 4.718 4.340 -0.000 0.000 0.287 233 L C 0.532 177.488 176.870 0.144 0.000 1.072 233 L CA -0.388 54.532 54.840 0.134 0.000 0.819 233 L CB 0.473 42.610 42.059 0.131 0.000 1.176 233 L HN 0.660 nan 8.230 nan 0.000 0.435 234 R N 1.472 122.041 120.500 0.115 0.000 2.629 234 R HA 0.459 4.799 4.340 -0.000 0.000 0.408 234 R C 0.219 176.586 176.300 0.113 0.000 1.057 234 R CA -0.216 55.963 56.100 0.132 0.000 1.119 234 R CB 0.114 30.470 30.300 0.094 0.000 1.403 234 R HN 0.592 nan 8.270 nan 0.000 0.576 235 G N -0.786 108.056 108.800 0.071 0.000 2.825 235 G HA2 0.081 4.041 3.960 -0.000 0.000 0.684 235 G HA3 0.081 4.041 3.960 -0.000 0.000 0.684 235 G C 0.102 175.008 174.900 0.010 0.000 1.528 235 G CA -0.453 44.660 45.100 0.021 0.000 0.963 235 G HN 0.624 nan 8.290 nan 0.000 0.577 236 G N -0.449 108.337 108.800 -0.023 0.000 3.414 236 G HA2 0.548 4.508 3.960 -0.000 0.000 0.196 236 G HA3 0.548 4.508 3.960 -0.000 0.000 0.196 236 G C 1.088 175.988 174.900 0.000 0.000 1.486 236 G CA 0.465 45.559 45.100 -0.009 0.000 0.811 236 G HN 0.779 nan 8.290 nan 0.000 0.704 237 K N 0.460 120.858 120.400 -0.004 0.000 2.365 237 K HA 0.128 4.447 4.320 -0.000 0.000 0.199 237 K C 0.078 176.679 176.600 0.002 0.000 1.045 237 K CA 0.886 57.176 56.287 0.005 0.000 0.962 237 K CB 0.118 32.621 32.500 0.005 0.000 0.759 237 K HN 0.352 nan 8.250 nan 0.000 0.469 238 E N -0.382 119.808 120.200 -0.016 0.000 2.366 238 E HA 0.249 4.599 4.350 -0.000 0.000 0.278 238 E C -2.803 173.752 176.600 -0.075 0.000 0.923 238 E CA -2.464 53.922 56.400 -0.023 0.000 0.761 238 E CB 2.155 31.847 29.700 -0.015 0.000 1.231 238 E HN -0.229 nan 8.360 nan 0.000 0.443 239 P HA -0.081 nan 4.420 nan 0.000 0.268 239 P C -0.375 176.705 177.300 -0.367 0.000 1.189 239 P CA 0.647 63.686 63.100 -0.102 0.000 0.771 239 P CB 0.388 32.060 31.700 -0.046 0.000 0.822 240 N N 0.050 118.591 118.700 -0.265 0.000 2.197 240 N HA -0.003 4.736 4.740 -0.000 0.000 0.201 240 N C 1.098 176.543 175.510 -0.108 0.000 1.148 240 N CA 0.024 52.847 53.050 -0.380 0.000 0.883 240 N CB 0.035 38.446 38.487 -0.127 0.000 1.012 240 N HN 0.563 nan 8.380 nan 0.000 0.507 241 Y N 1.283 121.595 120.300 0.020 0.000 2.509 241 Y HA 0.146 4.696 4.550 -0.000 0.000 0.293 241 Y C 1.234 177.192 175.900 0.098 0.000 1.133 241 Y CA -0.498 57.641 58.100 0.064 0.000 1.283 241 Y CB -0.763 37.703 38.460 0.009 0.000 1.001 241 Y HN -0.177 nan 8.280 nan 0.000 0.555 242 S N 1.027 116.607 115.700 -0.201 0.000 2.558 242 S HA 0.235 4.705 4.470 -0.000 0.000 0.288 242 S C 1.549 176.170 174.600 0.035 0.000 1.318 242 S CA -0.233 57.930 58.200 -0.062 0.000 1.056 242 S CB 1.300 64.424 63.200 -0.128 0.000 0.853 242 S HN 0.663 nan 8.310 nan 0.000 0.505 243 A N 3.093 125.926 122.820 0.021 0.000 2.084 243 A HA -0.143 4.177 4.320 -0.000 0.000 0.221 243 A C 2.158 179.726 177.584 -0.027 0.000 1.161 243 A CA 1.799 53.846 52.037 0.017 0.000 0.653 243 A CB -0.770 18.236 19.000 0.010 0.000 0.802 243 A HN 0.992 nan 8.150 nan 0.000 0.457 244 K N -0.873 119.460 120.400 -0.111 0.000 2.002 244 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 244 K C 1.902 178.395 176.600 -0.178 0.000 1.048 244 K CA 1.620 57.789 56.287 -0.197 0.000 0.930 244 K CB -0.423 31.863 32.500 -0.356 0.000 0.714 244 K HN 0.652 nan 8.250 nan 0.000 0.438 245 H N 0.340 119.387 119.070 -0.039 0.000 2.299 245 H HA -0.087 4.469 4.556 -0.000 0.000 0.302 245 H C 2.413 177.742 175.328 0.003 0.000 1.078 245 H CA 1.607 57.641 56.048 -0.023 0.000 1.323 245 H CB -0.522 29.216 29.762 -0.040 0.000 1.381 245 H HN 0.029 nan 8.280 nan 0.000 0.498 246 V N 1.554 121.558 119.914 0.150 0.000 2.439 246 V HA -0.317 3.803 4.120 -0.000 0.000 0.253 246 V C 2.786 178.920 176.094 0.067 0.000 1.074 246 V CA 1.684 64.046 62.300 0.103 0.000 1.076 246 V CB -1.065 30.814 31.823 0.092 0.000 0.664 246 V HN 0.497 nan 8.190 nan 0.000 0.461 247 A N -0.635 122.209 122.820 0.040 0.000 1.897 247 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 247 A C 2.188 179.788 177.584 0.027 0.000 1.181 247 A CA 1.614 53.664 52.037 0.022 0.000 0.620 247 A CB -0.389 18.609 19.000 -0.003 0.000 0.821 247 A HN 0.614 nan 8.150 nan 0.000 0.443 248 E N -0.222 119.997 120.200 0.032 0.000 2.051 248 E HA -0.137 4.212 4.350 -0.000 0.000 0.192 248 E C 2.036 178.665 176.600 0.048 0.000 0.991 248 E CA 1.378 57.801 56.400 0.038 0.000 0.799 248 E CB -0.354 29.378 29.700 0.053 0.000 0.748 248 E HN 0.374 nan 8.360 nan 0.000 0.449 249 V N 2.182 122.135 119.914 0.066 0.000 2.252 249 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 249 V C 2.160 178.286 176.094 0.054 0.000 1.056 249 V CA 2.022 64.361 62.300 0.064 0.000 1.022 249 V CB -0.552 31.319 31.823 0.081 0.000 0.641 249 V HN 0.250 nan 8.190 nan 0.000 0.445 250 K N -0.234 120.197 120.400 0.052 0.000 2.160 250 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 250 K C 2.068 178.689 176.600 0.035 0.000 1.047 250 K CA 1.765 58.078 56.287 0.043 0.000 0.930 250 K CB -0.278 32.244 32.500 0.038 0.000 0.720 250 K HN 0.588 nan 8.250 nan 0.000 0.450 251 E N 0.241 120.459 120.200 0.030 0.000 2.072 251 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 251 E C 2.322 178.937 176.600 0.024 0.000 0.982 251 E CA 0.973 57.387 56.400 0.023 0.000 0.803 251 E CB -0.177 29.534 29.700 0.019 0.000 0.755 251 E HN 0.470 nan 8.360 nan 0.000 0.453 252 G N 1.691 110.507 108.800 0.028 0.000 2.469 252 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 252 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 252 G C 1.639 176.554 174.900 0.025 0.000 1.150 252 G CA 0.613 45.728 45.100 0.025 0.000 0.763 252 G HN 0.080 nan 8.290 nan 0.000 0.561 253 L N 0.089 121.332 121.223 0.033 0.000 1.994 253 L HA -0.092 4.247 4.340 -0.000 0.000 0.208 253 L C 2.712 179.599 176.870 0.029 0.000 1.071 253 L CA 1.453 56.314 54.840 0.035 0.000 0.745 253 L CB -0.679 41.409 42.059 0.049 0.000 0.892 253 L HN 0.278 nan 8.230 nan 0.000 0.431 254 N N -0.134 118.582 118.700 0.028 0.000 2.223 254 N HA -0.209 4.531 4.740 -0.000 0.000 0.185 254 N C 1.742 177.263 175.510 0.018 0.000 1.016 254 N CA 0.848 53.912 53.050 0.023 0.000 0.863 254 N CB 0.018 38.517 38.487 0.021 0.000 0.983 254 N HN 0.154 nan 8.380 nan 0.000 0.429 255 K N 0.760 121.170 120.400 0.017 0.000 2.209 255 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 255 K C 1.338 177.944 176.600 0.011 0.000 1.048 255 K CA 0.715 57.009 56.287 0.013 0.000 0.940 255 K CB 0.083 32.590 32.500 0.012 0.000 0.729 255 K HN 0.135 nan 8.250 nan 0.000 0.451 256 A N -1.005 121.823 122.820 0.012 0.000 2.345 256 A HA 0.391 4.710 4.320 -0.000 0.000 0.225 256 A C 1.124 178.715 177.584 0.012 0.000 1.243 256 A CA 0.458 52.500 52.037 0.009 0.000 0.875 256 A CB -0.211 18.791 19.000 0.004 0.000 0.929 256 A HN 0.306 nan 8.150 nan 0.000 0.502 257 G N -1.105 107.704 108.800 0.016 0.000 2.141 257 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.242 257 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.242 257 G C -0.039 174.876 174.900 0.025 0.000 0.982 257 G CA 0.389 45.500 45.100 0.019 0.000 0.662 257 G HN 0.453 nan 8.290 nan 0.000 0.527 258 L N 0.518 121.758 121.223 0.029 0.000 2.331 258 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 258 L C -2.023 174.873 176.870 0.043 0.000 1.022 258 L CA -2.571 52.292 54.840 0.040 0.000 0.812 258 L CB 1.726 43.812 42.059 0.044 0.000 1.257 258 L HN -0.183 nan 8.230 nan 0.000 0.435 259 P HA -0.013 nan 4.420 nan 0.000 0.264 259 P C -0.840 176.491 177.300 0.050 0.000 1.183 259 P CA -0.121 63.006 63.100 0.045 0.000 0.763 259 P CB 0.575 32.303 31.700 0.047 0.000 0.807 260 A N 4.512 127.357 122.820 0.042 0.000 2.539 260 A HA 0.321 4.641 4.320 -0.000 0.000 0.306 260 A C 0.098 177.710 177.584 0.046 0.000 1.392 260 A CA 0.054 52.118 52.037 0.045 0.000 1.060 260 A CB -0.674 18.348 19.000 0.037 0.000 1.134 260 A HN 0.564 nan 8.150 nan 0.000 0.542 261 Q N 1.050 120.885 119.800 0.059 0.000 2.377 261 Q HA 0.722 5.062 4.340 -0.000 0.000 0.279 261 Q C -0.896 175.142 176.000 0.063 0.000 1.049 261 Q CA -0.950 54.881 55.803 0.046 0.000 0.825 261 Q CB 1.845 30.602 28.738 0.031 0.000 1.401 261 Q HN 0.849 nan 8.270 nan 0.000 0.404 265 D N 5.930 126.449 120.400 0.200 0.000 2.339 265 D HA 0.279 4.919 4.640 -0.000 0.000 0.241 265 D C 0.672 177.172 176.300 0.334 0.000 1.183 265 D CA -0.025 54.080 54.000 0.174 0.000 0.859 265 D CB 0.657 41.568 40.800 0.186 0.000 1.067 265 D HN 0.218 nan 8.370 nan 0.000 0.484 266 F N 1.484 121.431 119.950 -0.005 0.000 2.451 266 F HA -0.008 4.518 4.527 -0.000 0.000 0.299 266 F C 1.801 177.573 175.800 -0.045 0.000 1.101 266 F CA 0.072 58.032 58.000 -0.067 0.000 1.436 266 F CB -0.890 38.047 39.000 -0.105 0.000 1.074 266 F HN 0.227 nan 8.300 nan 0.000 0.553 267 S N -2.193 113.613 115.700 0.178 0.000 2.647 267 S HA 0.447 4.916 4.470 -0.000 0.000 0.284 267 S C -0.029 174.598 174.600 0.045 0.000 1.134 267 S CA -0.000 58.206 58.200 0.009 0.000 1.027 267 S CB 0.310 63.389 63.200 -0.202 0.000 1.180 267 S HN 0.454 nan 8.310 nan 0.000 0.521 268 H N -0.545 118.561 119.070 0.060 0.000 1.452 268 H HA -0.270 4.286 4.556 -0.000 0.000 0.090 268 H C 1.473 176.837 175.328 0.061 0.000 0.973 268 H CA 1.220 57.302 56.048 0.056 0.000 1.901 268 H CB -1.630 28.163 29.762 0.051 0.000 2.257 268 H HN 0.684 nan 8.280 nan 0.000 0.961 269 A N 0.092 123.039 122.820 0.212 0.000 2.024 269 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 269 A C 1.988 179.646 177.584 0.124 0.000 1.164 269 A CA 2.113 54.227 52.037 0.127 0.000 0.643 269 A CB -0.435 18.624 19.000 0.098 0.000 0.806 269 A HN 0.583 nan 8.150 nan 0.000 0.451 270 N N -0.645 118.153 118.700 0.163 0.000 2.409 270 N HA -0.043 4.697 4.740 -0.000 0.000 0.179 270 N C 1.511 177.119 175.510 0.164 0.000 1.032 270 N CA 1.254 54.438 53.050 0.222 0.000 0.898 270 N CB -0.007 38.649 38.487 0.282 0.000 0.971 270 N HN 0.424 nan 8.380 nan 0.000 0.441 271 S N -0.407 115.347 115.700 0.090 0.000 2.540 271 S HA 0.119 4.589 4.470 -0.000 0.000 0.218 271 S C 0.239 174.854 174.600 0.024 0.000 0.977 271 S CA -0.185 58.030 58.200 0.025 0.000 0.918 271 S CB -0.133 63.068 63.200 0.002 0.000 0.806 271 S HN 0.156 nan 8.310 nan 0.000 0.496 272 S N 1.810 117.541 115.700 0.052 0.000 3.581 272 S HA -0.169 4.301 4.470 -0.000 0.000 0.354 272 S C 0.312 174.926 174.600 0.024 0.000 1.059 272 S CA 1.070 59.293 58.200 0.039 0.000 1.060 272 S CB -1.706 61.512 63.200 0.029 0.000 0.908 272 S HN 0.825 nan 8.310 nan 0.000 0.475 273 K N -1.591 118.824 120.400 0.026 0.000 3.130 273 K HA -0.251 4.069 4.320 -0.000 0.000 0.282 273 K C -0.299 176.315 176.600 0.023 0.000 1.145 273 K CA 1.309 57.609 56.287 0.021 0.000 0.831 273 K CB -1.259 31.262 32.500 0.035 0.000 1.226 273 K HN 0.711 nan 8.250 nan 0.000 0.478 274 Q N 0.279 120.077 119.800 -0.004 0.000 2.523 274 Q HA 0.169 4.509 4.340 -0.000 0.000 0.251 274 Q C 0.834 176.777 176.000 -0.095 0.000 1.033 274 Q CA -0.505 55.264 55.803 -0.056 0.000 0.746 274 Q CB 0.335 29.010 28.738 -0.105 0.000 1.189 274 Q HN 0.344 nan 8.270 nan 0.000 0.508 275 F N 1.750 121.674 119.950 -0.043 0.000 2.176 275 F HA -0.305 4.222 4.527 -0.000 0.000 0.301 275 F C 1.315 177.093 175.800 -0.037 0.000 1.071 275 F CA 1.279 59.251 58.000 -0.046 0.000 1.289 275 F CB -0.128 38.848 39.000 -0.040 0.000 1.028 275 F HN 0.204 nan 8.300 nan 0.000 0.494 276 K N 1.389 121.270 120.400 -0.865 0.000 2.057 276 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 276 K C 1.886 178.336 176.600 -0.249 0.000 1.049 276 K CA 1.579 57.510 56.287 -0.594 0.000 0.931 276 K CB -0.543 31.570 32.500 -0.645 0.000 0.714 276 K HN 0.445 nan 8.250 nan 0.000 0.440 277 K N 1.218 121.491 120.400 -0.212 0.000 2.360 277 K HA -0.101 4.218 4.320 -0.000 0.000 0.201 277 K C 1.120 177.633 176.600 -0.146 0.000 1.046 277 K CA 0.582 56.780 56.287 -0.149 0.000 0.945 277 K CB 0.011 32.445 32.500 -0.110 0.000 0.750 277 K HN 0.329 nan 8.250 nan 0.000 0.464 281 V N 1.735 121.279 119.914 -0.616 0.000 2.380 281 V HA -0.279 3.840 4.120 -0.000 0.000 0.251 281 V C 2.674 178.108 176.094 -1.099 0.000 1.063 281 V CA 2.174 63.797 62.300 -1.128 0.000 1.055 281 V CB -0.633 30.439 31.823 -1.251 0.000 0.657 281 V HN 0.476 nan 8.190 nan 0.000 0.455 282 C N 0.262 118.984 119.300 -0.964 0.000 2.413 282 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 282 C C 3.046 177.832 174.990 -0.340 0.000 1.265 282 C CA 0.797 59.404 59.018 -0.685 0.000 1.752 282 C CB -1.286 26.348 27.740 -0.176 0.000 1.998 282 C HN 0.599 nan 8.230 nan 0.000 0.489 283 A N 0.106 122.761 122.820 -0.276 0.000 1.835 283 A HA -0.222 4.097 4.320 -0.000 0.000 0.215 283 A C 2.142 179.649 177.584 -0.127 0.000 1.199 283 A CA 2.177 54.121 52.037 -0.154 0.000 0.615 283 A CB -1.163 17.763 19.000 -0.124 0.000 0.838 283 A HN 0.676 nan 8.150 nan 0.000 0.444 284 D N -0.202 120.114 120.400 -0.141 0.000 2.123 284 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 284 D C 1.990 178.270 176.300 -0.032 0.000 0.992 284 D CA 1.811 55.790 54.000 -0.035 0.000 0.833 284 D CB -0.141 40.722 40.800 0.106 0.000 0.954 284 D HN 0.177 nan 8.370 nan 0.000 0.455 285 V N 0.472 120.307 119.914 -0.132 0.000 2.323 285 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 285 V C 2.941 179.041 176.094 0.010 0.000 1.041 285 V CA 1.473 63.749 62.300 -0.041 0.000 1.025 285 V CB -0.600 31.177 31.823 -0.077 0.000 0.656 285 V HN 0.356 nan 8.190 nan 0.000 0.451 286 C N -0.542 118.750 119.300 -0.014 0.000 2.410 286 C HA -0.160 4.300 4.460 -0.000 0.000 0.281 286 C C 2.753 177.746 174.990 0.004 0.000 1.318 286 C CA 0.832 59.858 59.018 0.013 0.000 1.776 286 C CB -0.957 26.783 27.740 -0.001 0.000 1.942 286 C HN 0.563 nan 8.230 nan 0.000 0.508 287 Q N 1.232 121.028 119.800 -0.007 0.000 1.967 287 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 287 Q C 2.322 178.329 176.000 0.011 0.000 0.985 287 Q CA 1.849 57.651 55.803 -0.001 0.000 0.839 287 Q CB -0.470 28.267 28.738 -0.002 0.000 0.906 287 Q HN 0.672 nan 8.270 nan 0.000 0.423 288 Q N -0.351 119.463 119.800 0.022 0.000 2.077 288 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 288 Q C 2.233 178.249 176.000 0.027 0.000 0.989 288 Q CA 1.709 57.530 55.803 0.029 0.000 0.853 288 Q CB -0.347 28.420 28.738 0.048 0.000 0.907 288 Q HN 0.438 nan 8.270 nan 0.000 0.418 289 I N 0.846 121.435 120.570 0.031 0.000 2.127 289 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 289 I C 2.545 178.671 176.117 0.016 0.000 1.075 289 I CA 1.116 62.432 61.300 0.027 0.000 1.334 289 I CB -0.558 37.462 38.000 0.033 0.000 1.040 289 I HN 0.180 nan 8.210 nan 0.000 0.405 290 A N 0.902 123.730 122.820 0.013 0.000 1.940 290 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 290 A C 2.287 179.875 177.584 0.006 0.000 1.176 290 A CA 1.896 53.937 52.037 0.007 0.000 0.631 290 A CB -1.459 17.543 19.000 0.003 0.000 0.814 290 A HN 0.512 nan 8.150 nan 0.000 0.446 291 G N -1.888 106.917 108.800 0.007 0.000 2.807 291 G HA2 0.329 4.289 3.960 -0.000 0.000 0.207 291 G HA3 0.329 4.289 3.960 -0.000 0.000 0.207 291 G C 1.120 176.024 174.900 0.007 0.000 1.151 291 G CA 0.623 45.727 45.100 0.006 0.000 0.800 291 G HN 1.721 nan 8.290 nan 0.000 0.523 292 G N -0.444 108.360 108.800 0.008 0.000 2.144 292 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 292 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 292 G C 0.082 174.988 174.900 0.011 0.000 0.988 292 G CA 0.207 45.312 45.100 0.008 0.000 0.659 292 G HN 0.665 nan 8.290 nan 0.000 0.522 293 E N 0.871 121.080 120.200 0.015 0.000 2.220 293 E HA 0.508 4.857 4.350 -0.000 0.000 0.272 293 E C 1.309 177.920 176.600 0.018 0.000 1.099 293 E CA 0.061 56.473 56.400 0.020 0.000 0.907 293 E CB 0.267 29.985 29.700 0.029 0.000 1.022 293 E HN 0.402 nan 8.360 nan 0.000 0.428 294 K N 3.294 123.703 120.400 0.014 0.000 2.393 294 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 294 K C 1.236 177.843 176.600 0.011 0.000 1.026 294 K CA 0.589 56.882 56.287 0.010 0.000 1.064 294 K CB 0.484 32.988 32.500 0.007 0.000 0.833 294 K HN 0.489 nan 8.250 nan 0.000 0.521 295 A N 1.021 123.852 122.820 0.019 0.000 2.119 295 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 295 A C 0.935 178.532 177.584 0.022 0.000 1.152 295 A CA 0.377 52.428 52.037 0.023 0.000 0.708 295 A CB -0.179 18.841 19.000 0.033 0.000 0.805 295 A HN 0.152 nan 8.150 nan 0.000 0.460 296 I N 2.320 122.904 120.570 0.023 0.000 2.256 296 I HA 0.056 4.225 4.170 -0.000 0.000 0.294 296 I C 1.250 177.360 176.117 -0.012 0.000 1.127 296 I CA -0.284 61.029 61.300 0.021 0.000 1.247 296 I CB 0.838 38.868 38.000 0.050 0.000 1.460 296 I HN 0.417 nan 8.210 nan 0.000 0.511 297 I N 2.138 122.680 120.570 -0.047 0.000 3.578 297 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 297 I C 0.567 176.613 176.117 -0.118 0.000 1.280 297 I CA 0.478 61.731 61.300 -0.078 0.000 1.347 297 I CB -0.669 37.275 38.000 -0.093 0.000 1.051 297 I HN 0.462 nan 8.210 nan 0.000 0.460 298 G N 0.829 109.553 108.800 -0.128 0.000 2.576 298 G HA2 0.565 4.525 3.960 -0.000 0.000 0.290 298 G HA3 0.565 4.525 3.960 -0.000 0.000 0.290 298 G C -1.232 173.573 174.900 -0.157 0.000 1.442 298 G CA 0.088 45.085 45.100 -0.171 0.000 0.792 298 G HN 0.400 nan 8.290 nan 0.000 0.491 302 E N 2.788 122.925 120.200 -0.105 0.000 2.052 302 E HA 0.544 4.893 4.350 -0.000 0.000 0.283 302 E C -0.108 176.442 176.600 -0.084 0.000 1.071 302 E CA -0.011 56.313 56.400 -0.128 0.000 0.851 302 E CB 1.459 31.070 29.700 -0.148 0.000 1.066 302 E HN 0.746 nan 8.360 nan 0.000 0.396 303 S N 3.502 119.140 115.700 -0.103 0.000 2.546 303 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 303 S C -1.091 173.448 174.600 -0.101 0.000 1.121 303 S CA -0.831 57.359 58.200 -0.017 0.000 0.887 303 S CB 2.094 65.340 63.200 0.076 0.000 1.094 303 S HN 0.511 nan 8.310 nan 0.000 0.474 304 H N 1.377 120.433 119.070 -0.024 0.000 3.043 304 H HA 0.554 5.110 4.556 -0.000 0.000 0.302 304 H C 0.807 176.304 175.328 0.282 0.000 1.506 304 H CA -0.665 55.341 56.048 -0.070 0.000 1.282 304 H CB 1.235 30.917 29.762 -0.133 0.000 1.914 304 H HN 0.624 nan 8.280 nan 0.000 0.625 305 L N 0.096 121.695 121.223 0.627 0.000 2.093 305 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 305 L C 0.334 177.371 176.870 0.280 0.000 1.085 305 L CA 0.905 56.014 54.840 0.448 0.000 0.755 305 L CB 0.137 42.364 42.059 0.280 0.000 0.904 305 L HN 0.032 nan 8.230 nan 0.000 0.435 306 V N 0.222 120.203 119.914 0.113 0.000 2.540 306 V HA 0.139 4.259 4.120 -0.000 0.000 0.302 306 V C 0.008 176.067 176.094 -0.058 0.000 1.035 306 V CA -1.049 61.269 62.300 0.030 0.000 0.873 306 V CB 1.757 33.565 31.823 -0.026 0.000 0.992 306 V HN 0.268 nan 8.190 nan 0.000 0.428 307 E N 3.956 124.106 120.200 -0.082 0.000 2.410 307 E HA 0.523 4.872 4.350 -0.000 0.000 0.255 307 E C 0.619 176.925 176.600 -0.490 0.000 1.194 307 E CA 0.332 56.551 56.400 -0.301 0.000 0.955 307 E CB 0.550 30.131 29.700 -0.198 0.000 0.988 307 E HN 1.258 nan 8.360 nan 0.000 0.461 308 G N 1.038 109.191 108.800 -1.079 0.000 2.584 308 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.229 308 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.229 308 G C -0.703 173.951 174.900 -0.411 0.000 1.320 308 G CA -0.041 44.585 45.100 -0.791 0.000 0.891 308 G HN 1.269 nan 8.290 nan 0.000 0.573 309 N N -0.610 117.957 118.700 -0.222 0.000 3.106 309 N HA 0.615 5.355 4.740 -0.000 0.000 0.253 309 N C -0.776 174.664 175.510 -0.117 0.000 1.506 309 N CA 0.058 53.015 53.050 -0.155 0.000 0.876 309 N CB 1.239 39.661 38.487 -0.108 0.000 1.452 309 N HN 1.577 nan 8.380 nan 0.000 0.542 310 Q N -1.082 118.646 119.800 -0.120 0.000 2.482 310 Q HA 0.650 4.990 4.340 -0.000 0.000 0.286 310 Q C -1.538 174.394 176.000 -0.113 0.000 1.007 310 Q CA -0.907 54.832 55.803 -0.106 0.000 0.801 310 Q CB 1.446 30.113 28.738 -0.118 0.000 1.455 310 Q HN 0.486 nan 8.270 nan 0.000 0.398 311 S N 0.780 116.427 115.700 -0.088 0.000 2.617 311 S HA 0.340 4.810 4.470 -0.000 0.000 0.283 311 S C 0.248 174.784 174.600 -0.107 0.000 1.189 311 S CA -0.596 57.554 58.200 -0.083 0.000 1.036 311 S CB 1.281 64.454 63.200 -0.046 0.000 1.014 311 S HN 0.605 nan 8.310 nan 0.000 0.522 312 L N 2.282 123.437 121.223 -0.114 0.000 2.168 312 L HA 0.186 4.525 4.340 -0.000 0.000 0.203 312 L C 1.686 178.511 176.870 -0.075 0.000 1.078 312 L CA 1.651 56.412 54.840 -0.132 0.000 0.780 312 L CB -0.744 41.216 42.059 -0.165 0.000 0.939 312 L HN 0.622 nan 8.230 nan 0.000 0.451 313 E N -0.769 119.404 120.200 -0.046 0.000 2.463 313 E HA -0.151 4.199 4.350 -0.000 0.000 0.201 313 E C 2.182 178.768 176.600 -0.024 0.000 1.045 313 E CA 0.917 57.303 56.400 -0.023 0.000 0.872 313 E CB -0.448 29.249 29.700 -0.004 0.000 0.797 313 E HN 0.617 nan 8.360 nan 0.000 0.538 314 S N -0.358 115.321 115.700 -0.034 0.000 2.345 314 S HA 0.012 4.482 4.470 -0.000 0.000 0.220 314 S C 1.925 176.508 174.600 -0.027 0.000 1.031 314 S CA 0.709 58.892 58.200 -0.029 0.000 0.996 314 S CB -0.419 62.760 63.200 -0.035 0.000 0.882 314 S HN 0.436 nan 8.310 nan 0.000 0.445 315 G N 0.265 109.044 108.800 -0.035 0.000 2.138 315 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.193 315 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.193 315 G C -0.435 174.448 174.900 -0.028 0.000 0.998 315 G CA 0.030 45.112 45.100 -0.030 0.000 0.668 315 G HN 0.598 nan 8.290 nan 0.000 0.516 316 E N 0.776 120.956 120.200 -0.032 0.000 2.221 316 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 316 E C -1.919 174.663 176.600 -0.030 0.000 0.933 316 E CA -1.829 54.554 56.400 -0.027 0.000 0.809 316 E CB 1.293 30.978 29.700 -0.025 0.000 1.190 316 E HN 0.169 nan 8.360 nan 0.000 0.406 317 P HA -0.025 nan 4.420 nan 0.000 0.262 317 P C -0.468 176.821 177.300 -0.019 0.000 1.182 317 P CA 0.221 63.310 63.100 -0.017 0.000 0.761 317 P CB 0.451 32.145 31.700 -0.009 0.000 0.795 318 L N 1.943 123.153 121.223 -0.021 0.000 2.456 318 L HA 0.232 4.571 4.340 -0.000 0.000 0.272 318 L C 1.216 178.090 176.870 0.007 0.000 1.189 318 L CA -0.572 54.253 54.840 -0.025 0.000 0.846 318 L CB 0.198 42.242 42.059 -0.026 0.000 1.111 318 L HN 0.464 nan 8.230 nan 0.000 0.475 319 A N 3.171 125.986 122.820 -0.009 0.000 2.388 319 A HA 0.160 4.480 4.320 -0.000 0.000 0.257 319 A C -0.714 176.898 177.584 0.046 0.000 1.095 319 A CA -0.207 51.840 52.037 0.015 0.000 0.791 319 A CB 0.079 19.066 19.000 -0.021 0.000 1.029 319 A HN 0.587 nan 8.150 nan 0.000 0.489 320 Y N 1.616 121.885 120.300 -0.052 0.000 2.411 320 Y HA 0.383 4.932 4.550 -0.000 0.000 0.333 320 Y C 1.312 177.147 175.900 -0.108 0.000 1.186 320 Y CA 0.905 58.968 58.100 -0.061 0.000 1.381 320 Y CB 0.594 39.027 38.460 -0.044 0.000 1.273 320 Y HN 1.454 nan 8.280 nan 0.000 0.546 321 G N 4.331 112.756 108.800 -0.626 0.000 2.273 321 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.280 321 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.280 321 G C -0.270 174.177 174.900 -0.755 0.000 1.047 321 G CA 0.512 45.226 45.100 -0.643 0.000 0.869 321 G HN 0.720 nan 8.290 nan 0.000 0.502 322 K N 0.131 120.146 120.400 -0.642 0.000 2.541 322 K HA 0.555 4.875 4.320 -0.000 0.000 0.250 322 K C 0.575 176.994 176.600 -0.301 0.000 0.950 322 K CA -0.161 55.862 56.287 -0.439 0.000 0.805 322 K CB 1.300 33.668 32.500 -0.221 0.000 1.166 322 K HN 0.315 nan 8.250 nan 0.000 0.430 323 S N 3.402 118.985 115.700 -0.195 0.000 2.550 323 S HA -0.005 4.465 4.470 -0.000 0.000 0.285 323 S C 0.985 175.469 174.600 -0.193 0.000 1.326 323 S CA -0.032 58.136 58.200 -0.054 0.000 1.037 323 S CB 0.109 63.303 63.200 -0.009 0.000 0.838 323 S HN 0.610 nan 8.310 nan 0.000 0.519 324 I N 0.869 121.289 120.570 -0.249 0.000 4.050 324 I HA 0.297 4.467 4.170 -0.000 0.000 0.327 324 I C 0.474 176.534 176.117 -0.095 0.000 1.473 324 I CA -0.435 60.690 61.300 -0.291 0.000 1.124 324 I CB -0.055 37.588 38.000 -0.594 0.000 1.129 324 I HN 0.640 nan 8.210 nan 0.000 0.428 325 T N -2.571 111.974 114.554 -0.015 0.000 2.101 325 T HA 0.335 4.685 4.350 -0.000 0.000 0.186 325 T C -0.078 174.635 174.700 0.022 0.000 0.743 325 T CA -0.354 61.780 62.100 0.056 0.000 1.232 325 T CB -0.153 68.792 68.868 0.129 0.000 2.686 325 T HN -0.029 nan 8.240 nan 0.000 0.449 326 D N 1.954 122.373 120.400 0.031 0.000 2.400 326 D HA 0.498 5.138 4.640 -0.000 0.000 0.238 326 D C 0.160 176.437 176.300 -0.038 0.000 1.157 326 D CA 0.089 54.087 54.000 -0.002 0.000 0.889 326 D CB 0.538 41.319 40.800 -0.031 0.000 1.199 326 D HN 0.811 nan 8.370 nan 0.000 0.436 327 A N 1.374 124.176 122.820 -0.031 0.000 2.425 327 A HA 0.388 4.708 4.320 -0.000 0.000 0.249 327 A C -0.115 177.398 177.584 -0.119 0.000 1.084 327 A CA -0.309 51.670 52.037 -0.096 0.000 0.781 327 A CB 0.195 19.224 19.000 0.049 0.000 1.019 327 A HN 0.632 nan 8.150 nan 0.000 0.490 328 C N 1.794 120.931 119.300 -0.271 0.000 2.707 328 C HA 0.635 5.095 4.460 -0.000 0.000 0.313 328 C C 0.454 175.293 174.990 -0.252 0.000 1.209 328 C CA -0.739 58.183 59.018 -0.160 0.000 1.635 328 C CB 0.853 28.542 27.740 -0.085 0.000 2.206 328 C HN 0.871 nan 8.230 nan 0.000 0.485 329 I N 1.255 121.836 120.570 0.019 0.000 2.696 329 I HA 0.581 4.751 4.170 -0.000 0.000 0.284 329 I C 0.730 176.872 176.117 0.040 0.000 1.129 329 I CA 0.334 61.706 61.300 0.120 0.000 1.410 329 I CB 0.099 38.199 38.000 0.167 0.000 1.399 329 I HN 0.756 nan 8.210 nan 0.000 0.579 330 G N 4.272 113.105 108.800 0.055 0.000 2.525 330 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.276 330 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.276 330 G C 0.252 175.258 174.900 0.177 0.000 1.388 330 G CA -0.540 44.630 45.100 0.117 0.000 1.050 330 G HN 1.046 nan 8.290 nan 0.000 0.520 331 W N -0.175 121.186 121.300 0.101 0.000 2.381 331 W HA -0.062 4.598 4.660 -0.000 0.000 0.301 331 W C 2.146 178.699 176.519 0.057 0.000 1.205 331 W CA 1.489 58.891 57.345 0.094 0.000 1.285 331 W CB 0.160 29.670 29.460 0.083 0.000 1.133 331 W HN 0.557 nan 8.180 nan 0.000 0.521 332 E N 0.541 120.745 120.200 0.007 0.000 2.058 332 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 332 E C 1.516 178.022 176.600 -0.158 0.000 0.997 332 E CA 1.601 57.960 56.400 -0.069 0.000 0.801 332 E CB -0.848 28.876 29.700 0.040 0.000 0.746 332 E HN 0.337 nan 8.360 nan 0.000 0.450 333 D N 0.203 120.545 120.400 -0.096 0.000 2.219 333 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 333 D C 1.815 178.008 176.300 -0.178 0.000 0.970 333 D CA 1.006 54.953 54.000 -0.088 0.000 0.851 333 D CB -0.125 40.673 40.800 -0.003 0.000 0.943 333 D HN 0.154 nan 8.370 nan 0.000 0.488 334 T N 0.779 115.141 114.554 -0.320 0.000 2.668 334 T HA -0.171 4.179 4.350 -0.000 0.000 0.262 334 T C 1.581 175.969 174.700 -0.520 0.000 1.045 334 T CA 1.272 63.102 62.100 -0.450 0.000 1.152 334 T CB -0.356 68.080 68.868 -0.721 0.000 0.864 334 T HN 0.197 nan 8.240 nan 0.000 0.419 335 D N 1.281 121.236 120.400 -0.741 0.000 2.190 335 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 335 D C 2.158 178.317 176.300 -0.234 0.000 0.992 335 D CA 1.385 55.113 54.000 -0.454 0.000 0.854 335 D CB -0.081 40.515 40.800 -0.339 0.000 0.936 335 D HN 0.383 nan 8.370 nan 0.000 0.462 336 A N 1.391 124.089 122.820 -0.203 0.000 1.832 336 A HA -0.106 4.213 4.320 -0.000 0.000 0.214 336 A C 2.545 180.073 177.584 -0.093 0.000 1.200 336 A CA 1.245 53.213 52.037 -0.115 0.000 0.610 336 A CB -1.160 17.787 19.000 -0.089 0.000 0.842 336 A HN 0.386 nan 8.150 nan 0.000 0.444 337 L N -0.471 120.696 121.223 -0.094 0.000 2.129 337 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 337 L C 2.297 179.137 176.870 -0.049 0.000 1.087 337 L CA 1.344 56.157 54.840 -0.045 0.000 0.757 337 L CB -0.201 41.846 42.059 -0.019 0.000 0.896 337 L HN 0.450 nan 8.230 nan 0.000 0.434 338 L N -0.766 120.396 121.223 -0.102 0.000 2.023 338 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 338 L C 2.763 179.597 176.870 -0.061 0.000 1.073 338 L CA 1.133 55.919 54.840 -0.091 0.000 0.745 338 L CB -0.487 41.497 42.059 -0.125 0.000 0.900 338 L HN 0.165 nan 8.230 nan 0.000 0.435 339 R N -0.282 120.179 120.500 -0.066 0.000 2.139 339 R HA -0.201 4.139 4.340 -0.000 0.000 0.243 339 R C 2.337 178.619 176.300 -0.030 0.000 1.145 339 R CA 1.416 57.490 56.100 -0.043 0.000 0.976 339 R CB -0.248 30.026 30.300 -0.044 0.000 0.866 339 R HN 0.504 nan 8.270 nan 0.000 0.449 340 Q N 0.458 120.241 119.800 -0.028 0.000 1.942 340 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 340 Q C 2.290 178.287 176.000 -0.005 0.000 0.987 340 Q CA 1.390 57.183 55.803 -0.015 0.000 0.844 340 Q CB -0.304 28.427 28.738 -0.012 0.000 0.911 340 Q HN 0.297 nan 8.270 nan 0.000 0.423 341 L N 0.673 121.900 121.223 0.006 0.000 2.085 341 L HA -0.335 4.005 4.340 -0.000 0.000 0.218 341 L C 2.566 179.433 176.870 -0.005 0.000 1.080 341 L CA 1.321 56.169 54.840 0.014 0.000 0.776 341 L CB -0.812 41.252 42.059 0.007 0.000 0.891 341 L HN 0.308 nan 8.230 nan 0.000 0.437 342 A N 0.127 122.938 122.820 -0.016 0.000 1.865 342 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 342 A C 2.078 179.656 177.584 -0.011 0.000 1.191 342 A CA 2.142 54.169 52.037 -0.017 0.000 0.623 342 A CB -0.655 18.333 19.000 -0.020 0.000 0.826 342 A HN 0.484 nan 8.150 nan 0.000 0.444 343 N N 0.411 119.105 118.700 -0.010 0.000 2.104 343 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 343 N C 1.910 177.417 175.510 -0.004 0.000 1.024 343 N CA 1.612 54.658 53.050 -0.007 0.000 0.853 343 N CB -0.641 37.841 38.487 -0.008 0.000 1.008 343 N HN 0.493 nan 8.380 nan 0.000 0.424 344 A N 0.865 123.685 122.820 -0.000 0.000 1.908 344 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 344 A C 2.542 180.128 177.584 0.003 0.000 1.181 344 A CA 1.457 53.496 52.037 0.004 0.000 0.627 344 A CB -0.825 18.182 19.000 0.013 0.000 0.818 344 A HN 0.123 nan 8.150 nan 0.000 0.445 345 V N -0.210 119.705 119.914 0.001 0.000 2.407 345 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 345 V C 2.484 178.576 176.094 -0.003 0.000 1.055 345 V CA 2.341 64.640 62.300 -0.003 0.000 1.049 345 V CB -0.595 31.222 31.823 -0.009 0.000 0.662 345 V HN 0.573 nan 8.190 nan 0.000 0.455 346 K N -0.283 120.115 120.400 -0.004 0.000 2.057 346 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 346 K C 2.247 178.846 176.600 -0.002 0.000 1.050 346 K CA 1.295 57.580 56.287 -0.004 0.000 0.935 346 K CB -0.329 32.169 32.500 -0.005 0.000 0.715 346 K HN 0.467 nan 8.250 nan 0.000 0.439 347 A N 1.671 124.490 122.820 -0.002 0.000 1.829 347 A HA -0.241 4.078 4.320 -0.000 0.000 0.216 347 A C 2.025 179.609 177.584 0.000 0.000 1.207 347 A CA 1.809 53.846 52.037 -0.001 0.000 0.622 347 A CB -0.866 18.134 19.000 0.000 0.000 0.846 347 A HN 0.322 nan 8.150 nan 0.000 0.447 348 R N -0.135 120.367 120.500 0.002 0.000 2.174 348 R HA -0.250 4.089 4.340 -0.000 0.000 0.253 348 R C 2.314 178.615 176.300 0.001 0.000 1.165 348 R CA 2.134 58.236 56.100 0.003 0.000 0.984 348 R CB -0.406 29.896 30.300 0.004 0.000 0.873 348 R HN 0.606 nan 8.270 nan 0.000 0.456 349 R N -0.300 120.200 120.500 -0.000 0.000 2.096 349 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 349 R C 0.847 177.146 176.300 -0.000 0.000 1.127 349 R CA 1.429 57.528 56.100 -0.001 0.000 0.968 349 R CB -0.106 30.193 30.300 -0.002 0.000 0.861 349 R HN 0.303 nan 8.270 nan 0.000 0.440 350 G N 0.000 108.800 108.800 -0.000 0.000 5.446 350 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 350 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 350 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925