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_H 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 0.000 175.182 175.510 -0.547 0.000 1.280 2 N CA 0.000 52.825 53.050 -0.375 0.000 0.885 2 N CB 0.000 38.380 38.487 -0.179 0.000 1.341 3 Y N 0.742 121.043 120.300 0.002 0.000 2.393 3 Y HA 0.334 4.884 4.550 -0.000 0.000 0.341 3 Y C 0.582 176.483 175.900 0.002 0.000 0.988 3 Y CA -0.646 57.455 58.100 0.002 0.000 1.078 3 Y CB 1.276 39.737 38.460 0.002 0.000 1.203 3 Y HN 0.306 nan 8.280 nan 0.000 0.453 4 Q N 2.948 122.841 119.800 0.155 0.000 2.333 4 Q HA 0.028 4.368 4.340 -0.000 0.000 0.299 4 Q C 0.238 176.287 176.000 0.082 0.000 1.067 4 Q CA 0.574 56.429 55.803 0.087 0.000 0.943 4 Q CB 0.002 28.781 28.738 0.068 0.000 1.233 4 Q HN 0.575 nan 8.270 nan 0.000 0.401 5 N N 1.053 119.785 118.700 0.053 0.000 2.701 5 N HA -0.241 4.498 4.740 -0.000 0.000 0.250 5 N C -1.132 174.407 175.510 0.048 0.000 1.046 5 N CA 1.299 54.374 53.050 0.041 0.000 0.733 5 N CB -0.891 37.615 38.487 0.031 0.000 0.973 5 N HN 0.646 nan 8.380 nan 0.000 0.541 6 D N -0.176 120.265 120.400 0.068 0.000 2.342 6 D HA 0.380 5.019 4.640 -0.000 0.000 0.243 6 D C -0.029 176.307 176.300 0.061 0.000 1.019 6 D CA -0.320 53.727 54.000 0.078 0.000 0.864 6 D CB 0.770 41.661 40.800 0.152 0.000 1.315 6 D HN -0.016 nan 8.370 nan 0.000 0.468 7 D N 1.780 122.209 120.400 0.049 0.000 2.792 7 D HA -0.182 4.458 4.640 -0.000 0.000 0.231 7 D C 1.333 177.648 176.300 0.026 0.000 1.160 7 D CA 0.517 54.538 54.000 0.036 0.000 0.697 7 D CB -0.818 40.009 40.800 0.045 0.000 1.070 7 D HN 0.483 nan 8.370 nan 0.000 0.426 8 L N -0.937 120.300 121.223 0.023 0.000 2.191 8 L HA -0.122 4.217 4.340 -0.000 0.000 0.212 8 L C 1.964 178.842 176.870 0.012 0.000 1.103 8 L CA 1.152 56.002 54.840 0.017 0.000 0.769 8 L CB -0.159 41.910 42.059 0.016 0.000 0.908 8 L HN 0.037 nan 8.230 nan 0.000 0.438 9 R N 0.076 120.582 120.500 0.010 0.000 2.696 9 R HA 0.294 4.634 4.340 -0.000 0.000 0.355 9 R C -0.584 175.717 176.300 0.002 0.000 1.138 9 R CA -0.212 55.891 56.100 0.006 0.000 1.059 9 R CB 0.693 30.995 30.300 0.003 0.000 1.380 9 R HN 0.087 nan 8.270 nan 0.000 0.578 10 I N 1.188 121.761 120.570 0.005 0.000 2.354 10 I HA 0.159 4.329 4.170 -0.000 0.000 0.286 10 I C 1.115 177.233 176.117 0.002 0.000 1.007 10 I CA -0.350 60.951 61.300 0.001 0.000 1.167 10 I CB 1.701 39.704 38.000 0.006 0.000 1.320 10 I HN 0.015 nan 8.210 nan 0.000 0.458 11 K N 3.640 124.038 120.400 -0.003 0.000 2.057 11 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 11 K C 0.557 177.160 176.600 0.005 0.000 1.050 11 K CA 1.237 57.525 56.287 0.002 0.000 0.935 11 K CB 0.510 33.011 32.500 0.000 0.000 0.715 11 K HN 0.676 nan 8.250 nan 0.000 0.439 12 E N -0.506 119.693 120.200 -0.002 0.000 2.389 12 E HA 0.254 4.604 4.350 -0.000 0.000 0.281 12 E C -2.004 174.593 176.600 -0.005 0.000 1.072 12 E CA -0.499 55.902 56.400 0.003 0.000 0.845 12 E CB 1.318 31.024 29.700 0.010 0.000 1.239 12 E HN 0.059 nan 8.360 nan 0.000 0.434 13 I N 3.139 123.711 120.570 0.003 0.000 2.610 13 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 13 I C -1.886 174.236 176.117 0.010 0.000 1.163 13 I CA -0.395 60.906 61.300 0.001 0.000 1.044 13 I CB 1.178 39.182 38.000 0.008 0.000 1.251 13 I HN 0.606 nan 8.210 nan 0.000 0.424 14 K N 4.614 125.018 120.400 0.007 0.000 2.435 14 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 14 K C -0.994 175.615 176.600 0.014 0.000 0.954 14 K CA -0.920 55.375 56.287 0.014 0.000 0.820 14 K CB 1.862 34.371 32.500 0.017 0.000 1.292 14 K HN 0.285 nan 8.250 nan 0.000 0.436 15 E N 0.800 121.014 120.200 0.022 0.000 2.442 15 E HA 0.063 4.413 4.350 -0.000 0.000 0.262 15 E C -1.058 175.554 176.600 0.020 0.000 1.004 15 E CA -0.060 56.356 56.400 0.027 0.000 0.928 15 E CB 0.366 30.085 29.700 0.031 0.000 0.937 15 E HN 0.411 nan 8.360 nan 0.000 0.446 16 L N 3.685 124.925 121.223 0.027 0.000 2.322 16 L HA 0.335 4.675 4.340 -0.000 0.000 0.281 16 L C -0.877 176.031 176.870 0.064 0.000 1.014 16 L CA -0.390 54.462 54.840 0.021 0.000 0.815 16 L CB 1.047 43.105 42.059 -0.002 0.000 1.247 16 L HN 0.539 nan 8.230 nan 0.000 0.421 17 L N 7.233 128.494 121.223 0.063 0.000 2.693 17 L HA 0.003 4.343 4.340 -0.000 0.000 0.292 17 L C -1.745 175.214 176.870 0.147 0.000 1.243 17 L CA -0.768 54.119 54.840 0.079 0.000 0.903 17 L CB -0.078 42.034 42.059 0.089 0.000 1.160 17 L HN 0.521 nan 8.230 nan 0.000 0.496 18 P HA 0.117 nan 4.420 nan 0.000 0.275 18 P C -2.302 174.850 177.300 -0.247 0.000 1.228 18 P CA -1.632 61.399 63.100 -0.115 0.000 0.786 18 P CB 0.602 32.152 31.700 -0.249 0.000 0.927 19 P HA -0.218 nan 4.420 nan 0.000 0.217 19 P C 1.713 178.772 177.300 -0.402 0.000 1.158 19 P CA 1.123 63.715 63.100 -0.847 0.000 0.887 19 P CB -0.259 30.958 31.700 -0.806 0.000 0.792 20 V N -0.425 119.253 119.914 -0.393 0.000 2.453 20 V HA -0.320 3.800 4.120 -0.000 0.000 0.252 20 V C 2.080 177.988 176.094 -0.310 0.000 1.068 20 V CA 2.461 64.519 62.300 -0.403 0.000 1.070 20 V CB -1.397 29.924 31.823 -0.837 0.000 0.664 20 V HN 0.094 nan 8.190 nan 0.000 0.461 21 A N -0.331 122.327 122.820 -0.270 0.000 1.877 21 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 21 A C 2.149 179.673 177.584 -0.101 0.000 1.186 21 A CA 1.875 53.807 52.037 -0.175 0.000 0.620 21 A CB -0.541 18.387 19.000 -0.120 0.000 0.822 21 A HN 0.479 nan 8.150 nan 0.000 0.443 22 L N -0.477 120.731 121.223 -0.025 0.000 2.027 22 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 22 L C 2.570 179.489 176.870 0.081 0.000 1.074 22 L CA 1.513 56.415 54.840 0.104 0.000 0.745 22 L CB -1.469 40.720 42.059 0.217 0.000 0.898 22 L HN 0.395 nan 8.230 nan 0.000 0.433 23 L N -0.772 120.448 121.223 -0.005 0.000 2.131 23 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 23 L C 2.617 179.474 176.870 -0.022 0.000 1.092 23 L CA 0.929 55.771 54.840 0.003 0.000 0.759 23 L CB -0.379 41.658 42.059 -0.036 0.000 0.903 23 L HN 0.270 nan 8.230 nan 0.000 0.435 24 E N 0.158 120.307 120.200 -0.084 0.000 2.107 24 E HA -0.207 4.142 4.350 -0.000 0.000 0.191 24 E C 2.085 178.600 176.600 -0.142 0.000 0.982 24 E CA 0.930 57.269 56.400 -0.102 0.000 0.809 24 E CB 0.036 29.656 29.700 -0.133 0.000 0.756 24 E HN 0.399 nan 8.360 nan 0.000 0.459 25 K N -0.332 119.931 120.400 -0.228 0.000 2.103 25 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 25 K C 0.164 176.399 176.600 -0.610 0.000 1.052 25 K CA 0.692 56.694 56.287 -0.476 0.000 0.945 25 K CB 0.175 32.258 32.500 -0.694 0.000 0.722 25 K HN -0.053 nan 8.250 nan 0.000 0.443 26 F N 2.610 122.558 119.950 -0.004 0.000 2.531 26 F HA 0.340 4.867 4.527 -0.000 0.000 0.333 26 F C -2.301 173.504 175.800 0.008 0.000 1.292 26 F CA -2.394 55.610 58.000 0.008 0.000 1.184 26 F CB 1.250 40.260 39.000 0.017 0.000 1.426 26 F HN -0.046 nan 8.300 nan 0.000 0.559 27 P HA 0.200 nan 4.420 nan 0.000 0.277 27 P C -0.405 176.951 177.300 0.093 0.000 1.240 27 P CA -0.248 62.902 63.100 0.084 0.000 0.798 27 P CB 1.414 33.138 31.700 0.040 0.000 0.979 28 A N 2.493 125.355 122.820 0.070 0.000 2.491 28 A HA 0.364 4.684 4.320 -0.000 0.000 0.261 28 A C 1.102 178.713 177.584 0.045 0.000 1.101 28 A CA -0.013 52.059 52.037 0.059 0.000 0.772 28 A CB -0.885 18.142 19.000 0.045 0.000 1.043 28 A HN 0.662 nan 8.150 nan 0.000 0.501 29 T N 0.137 114.718 114.554 0.046 0.000 2.701 29 T HA 0.120 4.470 4.350 -0.000 0.000 0.303 29 T C 1.004 175.717 174.700 0.021 0.000 1.030 29 T CA 0.491 62.612 62.100 0.036 0.000 1.010 29 T CB 0.538 69.429 68.868 0.038 0.000 1.007 29 T HN 0.722 nan 8.240 nan 0.000 0.532 30 E N 0.381 120.591 120.200 0.017 0.000 2.072 30 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 30 E C 1.862 178.459 176.600 -0.005 0.000 0.985 30 E CA 1.002 57.406 56.400 0.007 0.000 0.801 30 E CB -0.079 29.628 29.700 0.012 0.000 0.750 30 E HN 0.575 nan 8.360 nan 0.000 0.452 31 N N 0.949 119.653 118.700 0.006 0.000 2.028 31 N HA -0.185 4.555 4.740 -0.000 0.000 0.194 31 N C 1.853 177.357 175.510 -0.010 0.000 1.050 31 N CA 1.491 54.543 53.050 0.004 0.000 0.848 31 N CB -0.837 37.662 38.487 0.020 0.000 1.038 31 N HN 0.201 nan 8.380 nan 0.000 0.423 32 A N 1.318 124.142 122.820 0.007 0.000 1.903 32 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 32 A C 2.415 179.993 177.584 -0.009 0.000 1.191 32 A CA 2.766 54.810 52.037 0.012 0.000 0.638 32 A CB -1.162 17.857 19.000 0.031 0.000 0.823 32 A HN 0.393 nan 8.150 nan 0.000 0.451 33 A N -0.246 122.564 122.820 -0.018 0.000 1.908 33 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 33 A C 1.990 179.507 177.584 -0.111 0.000 1.181 33 A CA 1.859 53.873 52.037 -0.037 0.000 0.627 33 A CB -0.645 18.341 19.000 -0.024 0.000 0.818 33 A HN 0.609 nan 8.150 nan 0.000 0.445 34 N N -0.282 118.313 118.700 -0.174 0.000 2.080 34 N HA -0.110 4.630 4.740 -0.000 0.000 0.189 34 N C 1.822 177.057 175.510 -0.457 0.000 1.036 34 N CA 1.948 54.726 53.050 -0.453 0.000 0.846 34 N CB -1.015 37.255 38.487 -0.360 0.000 1.015 34 N HN 0.468 nan 8.380 nan 0.000 0.423 35 T N 1.788 116.248 114.554 -0.158 0.000 2.620 35 T HA -0.129 4.220 4.350 -0.000 0.000 0.267 35 T C 2.177 176.878 174.700 0.001 0.000 1.044 35 T CA 1.474 63.562 62.100 -0.021 0.000 1.161 35 T CB -0.522 68.359 68.868 0.021 0.000 0.862 35 T HN -0.012 nan 8.240 nan 0.000 0.438 36 V N 1.513 121.420 119.914 -0.012 0.000 2.295 36 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 36 V C 2.870 178.984 176.094 0.034 0.000 1.049 36 V CA 1.794 64.112 62.300 0.030 0.000 1.024 36 V CB -1.252 30.591 31.823 0.033 0.000 0.648 36 V HN 0.571 nan 8.190 nan 0.000 0.447 37 A N -1.040 121.762 122.820 -0.029 0.000 1.902 37 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 37 A C 1.996 179.659 177.584 0.131 0.000 1.181 37 A CA 2.074 54.120 52.037 0.016 0.000 0.623 37 A CB -0.853 18.125 19.000 -0.037 0.000 0.818 37 A HN 0.752 nan 8.150 nan 0.000 0.443 38 H N -0.840 118.265 119.070 0.058 0.000 2.299 38 H HA 0.008 4.564 4.556 -0.000 0.000 0.302 38 H C 2.579 177.948 175.328 0.069 0.000 1.078 38 H CA 0.716 56.799 56.048 0.058 0.000 1.323 38 H CB -0.036 29.755 29.762 0.048 0.000 1.381 38 H HN 0.551 nan 8.280 nan 0.000 0.498 39 A N 1.389 124.331 122.820 0.203 0.000 1.940 39 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 39 A C 2.274 179.953 177.584 0.157 0.000 1.176 39 A CA 1.466 53.593 52.037 0.150 0.000 0.631 39 A CB -0.374 18.702 19.000 0.127 0.000 0.814 39 A HN 0.338 nan 8.150 nan 0.000 0.446 40 R N -0.632 119.963 120.500 0.158 0.000 2.066 40 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 40 R C 2.389 178.796 176.300 0.177 0.000 1.131 40 R CA 1.508 57.707 56.100 0.164 0.000 0.955 40 R CB -0.294 30.082 30.300 0.127 0.000 0.851 40 R HN 0.594 nan 8.270 nan 0.000 0.432 41 K N 0.797 121.296 120.400 0.165 0.000 2.063 41 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 41 K C 2.054 178.768 176.600 0.189 0.000 1.048 41 K CA 1.479 57.873 56.287 0.178 0.000 0.928 41 K CB -0.098 32.494 32.500 0.153 0.000 0.713 41 K HN 0.155 nan 8.250 nan 0.000 0.442 42 A N 1.490 124.397 122.820 0.144 0.000 1.858 42 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 42 A C 2.092 179.740 177.584 0.106 0.000 1.190 42 A CA 1.632 53.730 52.037 0.102 0.000 0.617 42 A CB -0.636 18.412 19.000 0.079 0.000 0.827 42 A HN 0.366 nan 8.150 nan 0.000 0.443 43 I N -1.053 119.600 120.570 0.139 0.000 2.454 43 I HA -0.261 3.909 4.170 -0.000 0.000 0.254 43 I C 2.437 178.662 176.117 0.181 0.000 1.156 43 I CA 1.662 63.052 61.300 0.150 0.000 1.433 43 I CB -0.419 37.715 38.000 0.222 0.000 1.082 43 I HN 0.570 nan 8.210 nan 0.000 0.432 44 H N 1.558 120.693 119.070 0.108 0.000 2.357 44 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 44 H C 2.118 177.491 175.328 0.075 0.000 1.082 44 H CA 1.716 57.824 56.048 0.099 0.000 1.342 44 H CB 0.120 29.936 29.762 0.089 0.000 1.389 44 H HN 0.143 nan 8.280 nan 0.000 0.511 45 K N -0.085 120.269 120.400 -0.076 0.000 2.025 45 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 45 K C 2.352 178.897 176.600 -0.093 0.000 1.049 45 K CA 1.480 57.688 56.287 -0.133 0.000 0.933 45 K CB -0.042 32.440 32.500 -0.029 0.000 0.714 45 K HN 0.284 nan 8.250 nan 0.000 0.438 46 I N 1.555 122.105 120.570 -0.035 0.000 2.194 46 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 46 I C 2.035 178.131 176.117 -0.036 0.000 1.093 46 I CA 1.332 62.614 61.300 -0.030 0.000 1.355 46 I CB -0.331 37.657 38.000 -0.021 0.000 1.046 46 I HN 0.161 nan 8.210 nan 0.000 0.413 47 L N 0.365 121.575 121.223 -0.022 0.000 2.549 47 L HA -0.114 4.226 4.340 -0.000 0.000 0.229 47 L C 1.333 178.185 176.870 -0.031 0.000 1.158 47 L CA 1.026 55.869 54.840 0.004 0.000 0.842 47 L CB -0.336 41.779 42.059 0.094 0.000 0.952 47 L HN 0.248 nan 8.230 nan 0.000 0.452 48 K N -0.500 119.844 120.400 -0.093 0.000 2.676 48 K HA 0.236 4.556 4.320 -0.000 0.000 0.205 48 K C 1.028 177.592 176.600 -0.059 0.000 1.084 48 K CA 0.416 56.651 56.287 -0.087 0.000 1.057 48 K CB 1.176 33.575 32.500 -0.169 0.000 0.791 48 K HN 0.160 nan 8.250 nan 0.000 0.484 49 G N 2.158 110.932 108.800 -0.043 0.000 2.200 49 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.268 49 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.268 49 G C 0.526 175.408 174.900 -0.030 0.000 0.986 49 G CA 0.622 45.705 45.100 -0.028 0.000 0.677 49 G HN 0.395 nan 8.290 nan 0.000 0.532 50 N N 0.796 119.469 118.700 -0.044 0.000 2.501 50 N HA 0.181 4.921 4.740 -0.000 0.000 0.195 50 N C -0.045 175.450 175.510 -0.025 0.000 1.213 50 N CA 1.150 54.180 53.050 -0.034 0.000 0.864 50 N CB 0.359 38.819 38.487 -0.046 0.000 0.999 50 N HN 0.648 nan 8.380 nan 0.000 0.454 51 D N -0.088 120.297 120.400 -0.025 0.000 2.878 51 D HA 0.007 4.647 4.640 -0.000 0.000 0.211 51 D C -0.730 175.559 176.300 -0.018 0.000 1.271 51 D CA -0.595 53.395 54.000 -0.018 0.000 0.845 51 D CB 1.181 41.971 40.800 -0.016 0.000 1.679 51 D HN -0.020 nan 8.370 nan 0.000 0.536 52 D N 2.515 122.906 120.400 -0.014 0.000 2.336 52 D HA 0.063 4.703 4.640 -0.000 0.000 0.228 52 D C 0.143 176.433 176.300 -0.016 0.000 1.120 52 D CA -0.194 53.798 54.000 -0.014 0.000 0.839 52 D CB 0.281 41.075 40.800 -0.010 0.000 0.932 52 D HN 0.189 nan 8.370 nan 0.000 0.509 53 R N -0.270 120.218 120.500 -0.020 0.000 2.553 53 R HA 0.533 4.873 4.340 -0.000 0.000 0.263 53 R C -0.574 175.705 176.300 -0.035 0.000 1.066 53 R CA -0.989 55.097 56.100 -0.024 0.000 1.135 53 R CB 1.124 31.411 30.300 -0.022 0.000 1.148 53 R HN 0.041 nan 8.270 nan 0.000 0.558 54 L N 2.025 123.221 121.223 -0.044 0.000 2.296 54 L HA 0.313 4.653 4.340 -0.000 0.000 0.286 54 L C -1.202 175.613 176.870 -0.092 0.000 1.023 54 L CA -0.729 54.072 54.840 -0.064 0.000 0.812 54 L CB 1.401 43.427 42.059 -0.055 0.000 1.223 54 L HN 0.377 nan 8.230 nan 0.000 0.421 55 L N 6.514 127.662 121.223 -0.126 0.000 2.367 55 L HA 0.461 4.801 4.340 -0.000 0.000 0.275 55 L C -0.850 175.885 176.870 -0.225 0.000 1.129 55 L CA 0.366 55.102 54.840 -0.174 0.000 0.839 55 L CB 0.993 42.919 42.059 -0.222 0.000 1.133 55 L HN 0.417 nan 8.230 nan 0.000 0.453 56 V N 6.472 126.253 119.914 -0.221 0.000 2.357 56 V HA 0.251 4.371 4.120 -0.000 0.000 0.281 56 V C -0.245 175.693 176.094 -0.260 0.000 1.015 56 V CA -0.700 61.453 62.300 -0.246 0.000 0.827 56 V CB 1.437 33.149 31.823 -0.186 0.000 1.018 56 V HN 0.499 nan 8.190 nan 0.000 0.432 57 V N 6.826 126.529 119.914 -0.352 0.000 2.313 57 V HA 0.383 4.503 4.120 -0.000 0.000 0.252 57 V C 0.009 175.960 176.094 -0.239 0.000 1.112 57 V CA 0.142 62.245 62.300 -0.329 0.000 0.984 57 V CB 0.721 32.232 31.823 -0.519 0.000 1.157 57 V HN 0.728 nan 8.190 nan 0.000 0.493 58 I N 3.803 124.283 120.570 -0.149 0.000 2.509 58 I HA 0.926 5.096 4.170 -0.000 0.000 0.293 58 I C 0.223 176.322 176.117 -0.031 0.000 1.020 58 I CA 0.064 61.303 61.300 -0.102 0.000 1.088 58 I CB 1.879 39.840 38.000 -0.064 0.000 1.267 58 I HN 0.683 nan 8.210 nan 0.000 0.430 59 G N 5.531 114.257 108.800 -0.123 0.000 2.321 59 G HA2 0.221 4.181 3.960 -0.000 0.000 0.298 59 G HA3 0.221 4.181 3.960 -0.000 0.000 0.298 59 G C -3.329 171.301 174.900 -0.449 0.000 1.385 59 G CA -0.894 44.010 45.100 -0.326 0.000 0.856 59 G HN 0.348 nan 8.290 nan 0.000 0.584 60 P HA 0.100 nan 4.420 nan 0.000 0.266 60 P C 1.348 178.471 177.300 -0.295 0.000 1.186 60 P CA 0.067 62.858 63.100 -0.515 0.000 0.767 60 P CB 0.741 32.014 31.700 -0.713 0.000 0.820 61 C N 2.177 121.378 119.300 -0.164 0.000 2.413 61 C HA -0.050 4.410 4.460 -0.000 0.000 0.276 61 C C 0.999 175.952 174.990 -0.062 0.000 1.236 61 C CA 1.804 60.755 59.018 -0.111 0.000 1.735 61 C CB -1.374 26.344 27.740 -0.036 0.000 2.031 61 C HN 0.756 nan 8.230 nan 0.000 0.474 62 S N -0.964 114.747 115.700 0.019 0.000 2.556 62 S HA 0.679 5.149 4.470 -0.000 0.000 0.271 62 S C -1.114 173.590 174.600 0.172 0.000 1.135 62 S CA -0.758 57.517 58.200 0.125 0.000 0.858 62 S CB 0.958 64.319 63.200 0.268 0.000 1.114 62 S HN 0.374 nan 8.310 nan 0.000 0.468 63 I N 3.676 124.355 120.570 0.181 0.000 2.336 63 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 63 I C 0.884 177.307 176.117 0.510 0.000 0.991 63 I CA -0.711 60.726 61.300 0.228 0.000 1.227 63 I CB 1.232 39.256 38.000 0.039 0.000 1.366 63 I HN 0.978 nan 8.210 nan 0.000 0.466 64 H N 2.829 122.039 119.070 0.232 0.000 3.360 64 H HA 0.283 4.839 4.556 -0.000 0.000 0.262 64 H C -0.870 174.504 175.328 0.077 0.000 1.149 64 H CA -0.254 55.892 56.048 0.163 0.000 1.181 64 H CB 0.583 30.146 29.762 -0.332 0.000 1.564 64 H HN 0.579 nan 8.280 nan 0.000 0.565 65 D N 1.162 121.335 120.400 -0.379 0.000 2.478 65 D HA 0.279 4.919 4.640 -0.000 0.000 0.240 65 D C -2.225 174.014 176.300 -0.102 0.000 1.364 65 D CA -1.750 52.081 54.000 -0.281 0.000 0.987 65 D CB 2.430 42.949 40.800 -0.469 0.000 1.328 65 D HN -0.182 nan 8.370 nan 0.000 0.584 66 P HA -0.172 nan 4.420 nan 0.000 0.216 66 P C 1.538 178.861 177.300 0.037 0.000 1.153 66 P CA 0.690 63.809 63.100 0.031 0.000 0.858 66 P CB 0.348 32.072 31.700 0.041 0.000 0.789 67 V N 0.332 120.278 119.914 0.054 0.000 2.231 67 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 67 V C 2.471 178.669 176.094 0.172 0.000 1.054 67 V CA 2.507 64.877 62.300 0.117 0.000 1.015 67 V CB -1.814 30.108 31.823 0.165 0.000 0.638 67 V HN 0.126 nan 8.190 nan 0.000 0.444 68 A N -0.157 122.730 122.820 0.111 0.000 1.902 68 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 68 A C 2.417 180.021 177.584 0.032 0.000 1.181 68 A CA 2.122 54.106 52.037 -0.088 0.000 0.623 68 A CB -0.867 17.790 19.000 -0.571 0.000 0.818 68 A HN 0.617 nan 8.150 nan 0.000 0.443 69 A N -0.168 122.656 122.820 0.008 0.000 1.940 69 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 69 A C 2.099 179.722 177.584 0.066 0.000 1.176 69 A CA 1.759 53.797 52.037 0.001 0.000 0.631 69 A CB -0.356 18.630 19.000 -0.024 0.000 0.814 69 A HN 0.514 nan 8.150 nan 0.000 0.446 70 K N -0.703 119.735 120.400 0.064 0.000 2.167 70 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 70 K C 1.966 178.594 176.600 0.047 0.000 1.052 70 K CA 1.058 57.378 56.287 0.056 0.000 0.956 70 K CB -0.055 32.473 32.500 0.047 0.000 0.735 70 K HN 0.711 nan 8.250 nan 0.000 0.451 71 E N 0.523 120.765 120.200 0.071 0.000 2.072 71 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 71 E C 1.925 178.490 176.600 -0.059 0.000 0.982 71 E CA 0.748 57.166 56.400 0.030 0.000 0.803 71 E CB -0.104 29.673 29.700 0.129 0.000 0.755 71 E HN 0.264 nan 8.360 nan 0.000 0.453 72 Y N 0.942 121.172 120.300 -0.116 0.000 2.128 72 Y HA -0.264 4.285 4.550 -0.000 0.000 0.284 72 Y C 2.123 177.919 175.900 -0.175 0.000 1.154 72 Y CA 2.079 60.068 58.100 -0.186 0.000 1.149 72 Y CB -0.455 37.928 38.460 -0.129 0.000 0.976 72 Y HN 0.131 nan 8.280 nan 0.000 0.505 73 A N -0.642 122.237 122.820 0.098 0.000 1.940 73 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 73 A C 2.203 179.742 177.584 -0.074 0.000 1.176 73 A CA 2.299 54.365 52.037 0.049 0.000 0.631 73 A CB -1.373 17.672 19.000 0.076 0.000 0.814 73 A HN 0.546 nan 8.150 nan 0.000 0.446 74 T N -0.342 114.148 114.554 -0.106 0.000 2.684 74 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 74 T C 2.084 176.671 174.700 -0.188 0.000 1.036 74 T CA 1.661 63.690 62.100 -0.117 0.000 1.148 74 T CB -0.235 68.567 68.868 -0.110 0.000 0.863 74 T HN 0.547 nan 8.240 nan 0.000 0.436 75 R N 0.270 120.541 120.500 -0.382 0.000 2.070 75 R HA -0.002 4.338 4.340 -0.000 0.000 0.233 75 R C 2.434 178.591 176.300 -0.238 0.000 1.137 75 R CA 1.116 56.893 56.100 -0.537 0.000 0.945 75 R CB -0.770 28.676 30.300 -1.422 0.000 0.845 75 R HN 0.209 nan 8.270 nan 0.000 0.430 76 L N 1.318 122.382 121.223 -0.266 0.000 2.127 76 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 76 L C 2.052 178.949 176.870 0.045 0.000 1.089 76 L CA 1.382 56.255 54.840 0.055 0.000 0.757 76 L CB -0.474 41.578 42.059 -0.012 0.000 0.899 76 L HN 0.150 nan 8.230 nan 0.000 0.434 77 L N -0.449 120.768 121.223 -0.010 0.000 2.083 77 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 77 L C 2.457 179.338 176.870 0.018 0.000 1.083 77 L CA 1.947 56.792 54.840 0.009 0.000 0.752 77 L CB -1.071 40.985 42.059 -0.004 0.000 0.899 77 L HN 0.262 nan 8.230 nan 0.000 0.433 78 A N -0.306 122.523 122.820 0.015 0.000 1.858 78 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 78 A C 2.252 179.865 177.584 0.048 0.000 1.190 78 A CA 2.008 54.062 52.037 0.029 0.000 0.617 78 A CB -0.960 18.057 19.000 0.029 0.000 0.827 78 A HN 0.475 nan 8.150 nan 0.000 0.443 79 L N -0.969 120.304 121.223 0.083 0.000 2.079 79 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 79 L C 2.788 179.677 176.870 0.032 0.000 1.081 79 L CA 1.792 56.670 54.840 0.063 0.000 0.752 79 L CB -0.527 41.578 42.059 0.077 0.000 0.896 79 L HN 0.524 nan 8.230 nan 0.000 0.433 80 R N 0.207 120.727 120.500 0.035 0.000 2.103 80 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 80 R C 2.194 178.505 176.300 0.017 0.000 1.142 80 R CA 1.539 57.652 56.100 0.021 0.000 0.960 80 R CB -0.025 30.291 30.300 0.027 0.000 0.858 80 R HN 0.272 nan 8.270 nan 0.000 0.439 81 E N 0.422 120.634 120.200 0.021 0.000 2.072 81 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 81 E C 1.720 178.328 176.600 0.013 0.000 0.982 81 E CA 1.006 57.416 56.400 0.017 0.000 0.803 81 E CB -0.107 29.604 29.700 0.018 0.000 0.755 81 E HN 0.507 nan 8.360 nan 0.000 0.453 82 E N 0.583 120.791 120.200 0.014 0.000 2.001 82 E HA -0.112 4.237 4.350 -0.000 0.000 0.195 82 E C 1.705 178.307 176.600 0.003 0.000 1.002 82 E CA 0.784 57.190 56.400 0.010 0.000 0.819 82 E CB -0.035 29.673 29.700 0.014 0.000 0.769 82 E HN 0.134 nan 8.360 nan 0.000 0.454 83 L N 1.843 123.066 121.223 -0.001 0.000 2.693 83 L HA 0.038 4.378 4.340 -0.000 0.000 0.242 83 L C 1.999 178.864 176.870 -0.009 0.000 1.157 83 L CA 0.176 55.010 54.840 -0.009 0.000 0.929 83 L CB -0.628 41.420 42.059 -0.018 0.000 1.103 83 L HN 0.146 nan 8.230 nan 0.000 0.430 84 K N -0.586 119.812 120.400 -0.003 0.000 2.442 84 K HA -0.180 4.140 4.320 -0.000 0.000 0.199 84 K C 0.782 177.379 176.600 -0.005 0.000 1.044 84 K CA 1.390 57.676 56.287 -0.002 0.000 0.941 84 K CB -0.020 32.483 32.500 0.004 0.000 0.759 84 K HN 0.334 nan 8.250 nan 0.000 0.472 85 D N 0.821 121.217 120.400 -0.007 0.000 2.240 85 D HA -0.043 4.597 4.640 -0.000 0.000 0.206 85 D C 1.141 177.435 176.300 -0.011 0.000 0.963 85 D CA 0.903 54.898 54.000 -0.008 0.000 0.863 85 D CB 0.342 41.138 40.800 -0.006 0.000 0.973 85 D HN 0.354 nan 8.370 nan 0.000 0.501 86 E N -0.249 119.943 120.200 -0.013 0.000 2.290 86 E HA 0.220 4.570 4.350 -0.000 0.000 0.197 86 E C 0.448 177.034 176.600 -0.024 0.000 0.948 86 E CA 0.282 56.672 56.400 -0.017 0.000 0.895 86 E CB 0.692 30.382 29.700 -0.016 0.000 0.865 86 E HN 0.150 nan 8.360 nan 0.000 0.486 87 L N -0.073 121.135 121.223 -0.026 0.000 2.301 87 L HA 0.571 4.911 4.340 -0.000 0.000 0.264 87 L C -0.408 176.443 176.870 -0.032 0.000 1.016 87 L CA -1.065 53.752 54.840 -0.037 0.000 0.821 87 L CB 1.642 43.674 42.059 -0.046 0.000 1.346 87 L HN -0.203 nan 8.230 nan 0.000 0.429 88 E N 1.700 121.874 120.200 -0.044 0.000 2.795 88 E HA 0.394 4.744 4.350 -0.000 0.000 0.226 88 E C -1.075 175.494 176.600 -0.051 0.000 1.088 88 E CA -0.192 56.188 56.400 -0.032 0.000 0.812 88 E CB 0.359 30.042 29.700 -0.029 0.000 1.328 88 E HN 0.395 nan 8.360 nan 0.000 0.410 89 I N 3.453 124.002 120.570 -0.036 0.000 2.556 89 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 89 I C -0.013 176.091 176.117 -0.022 0.000 1.114 89 I CA -0.254 61.022 61.300 -0.039 0.000 1.418 89 I CB 0.680 38.670 38.000 -0.016 0.000 1.394 89 I HN 0.236 nan 8.210 nan 0.000 0.552 93 V N 5.936 125.855 119.914 0.009 0.000 2.240 93 V HA 0.397 4.516 4.120 -0.000 0.000 0.265 93 V C -0.904 175.029 176.094 -0.268 0.000 1.073 93 V CA -0.430 61.752 62.300 -0.197 0.000 0.857 93 V CB 0.283 31.978 31.823 -0.213 0.000 1.114 93 V HN 0.439 nan 8.190 nan 0.000 0.469 94 Y N 2.766 122.740 120.300 -0.542 0.000 2.409 94 Y HA 0.551 5.101 4.550 -0.000 0.000 0.339 94 Y C 0.509 176.085 175.900 -0.540 0.000 1.033 94 Y CA -1.658 56.158 58.100 -0.472 0.000 1.094 94 Y CB 1.624 39.958 38.460 -0.210 0.000 1.210 94 Y HN 0.482 nan 8.280 nan 0.000 0.456 95 F N -0.246 119.734 119.950 0.050 0.000 2.731 95 F HA 0.198 4.724 4.527 -0.000 0.000 0.298 95 F C 0.568 176.297 175.800 -0.119 0.000 1.106 95 F CA 0.006 58.003 58.000 -0.005 0.000 1.329 95 F CB 0.814 39.774 39.000 -0.067 0.000 1.100 95 F HN 0.447 nan 8.300 nan 0.000 0.592 96 E N 0.623 120.854 120.200 0.051 0.000 2.390 96 E HA 0.298 4.648 4.350 -0.000 0.000 0.280 96 E C -1.551 175.065 176.600 0.026 0.000 0.992 96 E CA -0.962 55.399 56.400 -0.065 0.000 0.790 96 E CB 2.048 31.659 29.700 -0.148 0.000 1.248 96 E HN -0.015 nan 8.360 nan 0.000 0.447 97 K N 3.756 124.175 120.400 0.032 0.000 2.358 97 K HA 0.468 4.788 4.320 -0.000 0.000 0.260 97 K C -2.596 174.024 176.600 0.034 0.000 0.956 97 K CA -2.098 54.231 56.287 0.070 0.000 0.834 97 K CB 1.478 34.045 32.500 0.113 0.000 1.102 97 K HN 0.263 nan 8.250 nan 0.000 0.431 98 P HA -0.016 nan 4.420 nan 0.000 0.263 98 P C -1.262 176.050 177.300 0.020 0.000 1.195 98 P CA 0.108 63.211 63.100 0.004 0.000 0.762 98 P CB 0.439 32.133 31.700 -0.010 0.000 0.799 99 R N 1.180 121.690 120.500 0.018 0.000 2.807 99 R HA 0.547 4.887 4.340 -0.000 0.000 0.276 99 R C 0.352 176.664 176.300 0.021 0.000 0.979 99 R CA -0.667 55.451 56.100 0.030 0.000 0.928 99 R CB 0.934 31.262 30.300 0.046 0.000 1.191 99 R HN 0.377 nan 8.270 nan 0.000 0.471 100 T N -1.513 113.055 114.554 0.024 0.000 2.818 100 T HA -0.057 4.293 4.350 -0.000 0.000 0.246 100 T C 1.698 176.411 174.700 0.022 0.000 1.036 100 T CA 1.389 63.500 62.100 0.018 0.000 1.160 100 T CB -0.688 68.191 68.868 0.018 0.000 0.869 100 T HN 0.753 nan 8.240 nan 0.000 0.419 101 T N 1.669 116.241 114.554 0.029 0.000 6.010 101 T HA 0.230 4.580 4.350 -0.000 0.000 0.313 101 T C 1.184 175.909 174.700 0.042 0.000 0.823 101 T CA 0.415 62.535 62.100 0.033 0.000 1.393 101 T CB -0.840 68.050 68.868 0.036 0.000 1.064 101 T HN 0.247 nan 8.240 nan 0.000 0.265 102 V N -0.083 119.863 119.914 0.053 0.000 3.547 102 V HA 0.781 4.901 4.120 -0.000 0.000 0.289 102 V C 0.832 176.979 176.094 0.088 0.000 1.226 102 V CA -0.078 62.265 62.300 0.071 0.000 0.966 102 V CB 0.427 32.295 31.823 0.074 0.000 1.255 102 V HN 1.523 nan 8.190 nan 0.000 0.466 103 G N -1.617 107.255 108.800 0.120 0.000 2.402 103 G HA2 0.054 4.014 3.960 -0.000 0.000 0.666 103 G HA3 0.054 4.014 3.960 -0.000 0.000 0.666 103 G C -1.455 173.584 174.900 0.232 0.000 1.402 103 G CA -0.536 44.659 45.100 0.159 0.000 0.920 103 G HN 1.138 nan 8.290 nan 0.000 0.651 104 W N 2.387 123.722 121.300 0.058 0.000 2.343 104 W HA 0.433 5.093 4.660 -0.000 0.000 0.337 104 W C 1.148 177.726 176.519 0.098 0.000 1.320 104 W CA 0.119 57.508 57.345 0.074 0.000 1.290 104 W CB 0.559 30.045 29.460 0.045 0.000 1.206 104 W HN 0.537 nan 8.180 nan 0.000 0.565 105 K N 5.233 125.503 120.400 -0.216 0.000 2.458 105 K HA 0.317 4.637 4.320 -0.000 0.000 0.194 105 K C 0.708 176.899 176.600 -0.682 0.000 1.024 105 K CA 0.623 56.725 56.287 -0.309 0.000 1.108 105 K CB -0.378 32.079 32.500 -0.072 0.000 0.846 105 K HN 0.774 nan 8.250 nan 0.000 0.518 106 G N 0.688 108.481 108.800 -1.678 0.000 2.612 106 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 106 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 106 G C -0.035 174.223 174.900 -1.070 0.000 1.274 106 G CA -0.688 43.411 45.100 -1.669 0.000 0.849 106 G HN 0.055 nan 8.290 nan 0.000 0.595 107 L N 0.568 121.580 121.223 -0.352 0.000 2.042 107 L HA 0.101 4.441 4.340 -0.000 0.000 0.210 107 L C 2.771 179.588 176.870 -0.090 0.000 1.076 107 L CA 2.517 57.442 54.840 0.142 0.000 0.749 107 L CB -0.638 41.638 42.059 0.362 0.000 0.893 107 L HN 0.663 nan 8.230 nan 0.000 0.432 108 I N -0.571 119.870 120.570 -0.214 0.000 2.110 108 I HA -0.274 3.896 4.170 -0.000 0.000 0.236 108 I C 2.042 178.053 176.117 -0.176 0.000 1.068 108 I CA 1.352 62.496 61.300 -0.259 0.000 1.333 108 I CB -0.539 37.281 38.000 -0.300 0.000 1.054 108 I HN 0.333 nan 8.210 nan 0.000 0.402 109 N N 0.265 118.863 118.700 -0.170 0.000 2.289 109 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 109 N C 0.151 175.711 175.510 0.083 0.000 1.016 109 N CA 1.260 54.261 53.050 -0.083 0.000 0.872 109 N CB -0.146 38.268 38.487 -0.121 0.000 0.973 109 N HN 0.345 nan 8.380 nan 0.000 0.433 110 D N -1.455 118.954 120.400 0.015 0.000 2.934 110 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 110 D C -2.200 174.183 176.300 0.138 0.000 1.293 110 D CA -1.448 52.620 54.000 0.114 0.000 0.812 110 D CB 0.902 41.818 40.800 0.193 0.000 1.439 110 D HN -0.161 nan 8.370 nan 0.000 0.555 111 P HA -0.143 nan 4.420 nan 0.000 0.216 111 P C 0.235 177.478 177.300 -0.095 0.000 1.150 111 P CA 1.262 64.280 63.100 -0.136 0.000 0.843 111 P CB 0.076 31.509 31.700 -0.445 0.000 0.787 115 N N 0.687 119.198 118.700 -0.315 0.000 2.741 115 N HA -0.215 4.524 4.740 -0.000 0.000 0.251 115 N C 1.167 176.110 175.510 -0.946 0.000 1.112 115 N CA 1.290 53.813 53.050 -0.879 0.000 0.750 115 N CB -1.570 36.638 38.487 -0.466 0.000 1.119 115 N HN 0.581 nan 8.380 nan 0.000 0.561 116 S N -0.632 114.801 115.700 -0.446 0.000 2.461 116 S HA -0.002 4.468 4.470 -0.000 0.000 0.228 116 S C 0.698 175.275 174.600 -0.040 0.000 1.005 116 S CA 0.360 58.469 58.200 -0.152 0.000 0.942 116 S CB -0.307 62.922 63.200 0.047 0.000 0.776 116 S HN 0.292 nan 8.310 nan 0.000 0.514 117 F N 1.516 121.514 119.950 0.081 0.000 3.027 117 F HA -0.129 4.398 4.527 -0.000 0.000 0.276 117 F C 0.161 175.971 175.800 0.016 0.000 0.967 117 F CA 0.014 58.030 58.000 0.027 0.000 0.929 117 F CB -2.579 36.429 39.000 0.014 0.000 0.873 117 F HN 0.299 nan 8.300 nan 0.000 0.787 118 Q N 1.186 121.077 119.800 0.151 0.000 3.184 118 Q HA 0.230 4.569 4.340 -0.000 0.000 0.288 118 Q C 1.963 177.977 176.000 0.023 0.000 1.412 118 Q CA 0.040 55.907 55.803 0.107 0.000 0.991 118 Q CB -0.038 28.805 28.738 0.175 0.000 1.688 118 Q HN 0.798 nan 8.270 nan 0.000 0.554 119 I N 0.764 121.350 120.570 0.026 0.000 2.335 119 I HA -0.318 3.852 4.170 -0.000 0.000 0.251 119 I C 1.245 177.318 176.117 -0.073 0.000 1.129 119 I CA 0.979 62.251 61.300 -0.047 0.000 1.402 119 I CB 0.334 38.294 38.000 -0.068 0.000 1.069 119 I HN 0.346 nan 8.210 nan 0.000 0.424 120 N N 0.911 119.593 118.700 -0.029 0.000 2.244 120 N HA -0.194 4.546 4.740 -0.000 0.000 0.183 120 N C 1.460 176.969 175.510 -0.001 0.000 1.016 120 N CA 1.286 54.325 53.050 -0.018 0.000 0.866 120 N CB -0.370 38.125 38.487 0.014 0.000 0.980 120 N HN 0.452 nan 8.380 nan 0.000 0.430 121 D N 0.416 120.822 120.400 0.009 0.000 2.144 121 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 121 D C 1.855 178.123 176.300 -0.053 0.000 0.978 121 D CA 0.810 54.822 54.000 0.019 0.000 0.833 121 D CB -0.171 40.662 40.800 0.055 0.000 0.961 121 D HN 0.256 nan 8.370 nan 0.000 0.470 122 G N 1.435 110.169 108.800 -0.110 0.000 2.545 122 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.217 122 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.217 122 G C 1.867 176.640 174.900 -0.212 0.000 1.218 122 G CA 0.680 45.676 45.100 -0.173 0.000 0.787 122 G HN 0.277 nan 8.290 nan 0.000 0.571 123 L N -0.078 121.034 121.223 -0.185 0.000 2.043 123 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 123 L C 3.226 180.047 176.870 -0.081 0.000 1.075 123 L CA 1.359 56.097 54.840 -0.169 0.000 0.752 123 L CB -0.406 41.571 42.059 -0.137 0.000 0.891 123 L HN 0.186 nan 8.230 nan 0.000 0.432 124 R N 0.116 120.619 120.500 0.006 0.000 2.073 124 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 124 R C 2.308 178.527 176.300 -0.134 0.000 1.134 124 R CA 1.452 57.620 56.100 0.113 0.000 0.952 124 R CB -0.481 29.956 30.300 0.229 0.000 0.850 124 R HN 0.330 nan 8.270 nan 0.000 0.433 125 I N 0.837 121.341 120.570 -0.110 0.000 2.179 125 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 125 I C 2.724 178.723 176.117 -0.197 0.000 1.088 125 I CA 1.309 62.529 61.300 -0.132 0.000 1.357 125 I CB -0.497 37.464 38.000 -0.066 0.000 1.051 125 I HN 0.185 nan 8.210 nan 0.000 0.409 126 A N 0.732 123.371 122.820 -0.303 0.000 1.865 126 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 126 A C 2.476 179.914 177.584 -0.244 0.000 1.191 126 A CA 1.882 53.628 52.037 -0.485 0.000 0.623 126 A CB -0.714 17.612 19.000 -1.123 0.000 0.826 126 A HN 0.328 nan 8.150 nan 0.000 0.444 127 R N -0.319 120.029 120.500 -0.255 0.000 2.096 127 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 127 R C 2.306 178.390 176.300 -0.361 0.000 1.127 127 R CA 1.796 57.780 56.100 -0.192 0.000 0.968 127 R CB -0.237 30.010 30.300 -0.088 0.000 0.861 127 R HN 0.582 nan 8.270 nan 0.000 0.440 128 K N 0.369 120.350 120.400 -0.699 0.000 2.057 128 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 128 K C 2.104 178.547 176.600 -0.261 0.000 1.049 128 K CA 1.172 57.009 56.287 -0.749 0.000 0.931 128 K CB -0.147 31.844 32.500 -0.849 0.000 0.714 128 K HN 0.096 nan 8.250 nan 0.000 0.440 129 L N 1.785 122.921 121.223 -0.144 0.000 1.970 129 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 129 L C 2.018 178.907 176.870 0.031 0.000 1.071 129 L CA 1.615 56.452 54.840 -0.006 0.000 0.751 129 L CB -0.646 41.470 42.059 0.094 0.000 0.889 129 L HN 0.227 nan 8.230 nan 0.000 0.432 130 L N -1.218 120.048 121.223 0.073 0.000 2.013 130 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 130 L C 2.544 179.440 176.870 0.045 0.000 1.073 130 L CA 1.400 56.293 54.840 0.089 0.000 0.753 130 L CB -0.802 41.337 42.059 0.133 0.000 0.890 130 L HN 0.410 nan 8.230 nan 0.000 0.432 131 L N 0.043 121.269 121.223 0.005 0.000 1.971 131 L HA -0.283 4.056 4.340 -0.000 0.000 0.215 131 L C 2.169 179.054 176.870 0.024 0.000 1.072 131 L CA 2.055 56.905 54.840 0.017 0.000 0.758 131 L CB -0.877 41.182 42.059 0.001 0.000 0.889 131 L HN 0.250 nan 8.230 nan 0.000 0.433 132 D N -0.186 120.219 120.400 0.009 0.000 2.106 132 D HA -0.241 4.399 4.640 -0.000 0.000 0.191 132 D C 2.361 178.679 176.300 0.030 0.000 0.997 132 D CA 2.130 56.143 54.000 0.022 0.000 0.834 132 D CB -0.273 40.536 40.800 0.015 0.000 0.956 132 D HN 0.477 nan 8.370 nan 0.000 0.448 133 I N 1.311 121.901 120.570 0.034 0.000 2.091 133 I HA -0.305 3.865 4.170 -0.000 0.000 0.239 133 I C 2.263 178.405 176.117 0.042 0.000 1.061 133 I CA 1.040 62.365 61.300 0.041 0.000 1.317 133 I CB -0.363 37.666 38.000 0.049 0.000 1.031 133 I HN 0.015 nan 8.210 nan 0.000 0.401 134 N N 0.649 119.376 118.700 0.045 0.000 2.069 134 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 134 N C 1.533 177.065 175.510 0.037 0.000 1.031 134 N CA 2.051 55.128 53.050 0.044 0.000 0.852 134 N CB -0.515 38.000 38.487 0.047 0.000 1.018 134 N HN 0.409 nan 8.380 nan 0.000 0.423 135 D N 0.447 120.868 120.400 0.035 0.000 2.221 135 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 135 D C 1.880 178.199 176.300 0.031 0.000 0.982 135 D CA 1.394 55.413 54.000 0.032 0.000 0.857 135 D CB -0.041 40.780 40.800 0.036 0.000 0.934 135 D HN 0.251 nan 8.370 nan 0.000 0.475 136 S N -1.810 113.909 115.700 0.031 0.000 2.522 136 S HA 0.192 4.662 4.470 -0.000 0.000 0.227 136 S C 1.812 176.430 174.600 0.031 0.000 0.986 136 S CA 0.782 58.999 58.200 0.027 0.000 0.929 136 S CB 0.259 63.472 63.200 0.023 0.000 0.769 136 S HN 0.492 nan 8.310 nan 0.000 0.529 137 G N 0.109 108.932 108.800 0.037 0.000 2.184 137 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.206 137 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.206 137 G C -0.276 174.654 174.900 0.049 0.000 0.995 137 G CA -0.040 45.087 45.100 0.045 0.000 0.651 137 G HN 0.688 nan 8.290 nan 0.000 0.511 138 L N 2.708 123.958 121.223 0.045 0.000 2.259 138 L HA 0.677 5.017 4.340 -0.000 0.000 0.288 138 L C -1.985 174.919 176.870 0.057 0.000 1.051 138 L CA -2.446 52.423 54.840 0.049 0.000 0.824 138 L CB 0.644 42.731 42.059 0.047 0.000 1.206 138 L HN -0.117 nan 8.230 nan 0.000 0.429 139 P HA 0.235 nan 4.420 nan 0.000 0.268 139 P C -1.258 176.087 177.300 0.075 0.000 1.208 139 P CA -0.049 63.095 63.100 0.073 0.000 0.777 139 P CB 0.691 32.439 31.700 0.080 0.000 0.875 140 A N 1.409 124.283 122.820 0.090 0.000 2.401 140 A HA 0.792 5.112 4.320 -0.000 0.000 0.310 140 A C -1.026 176.636 177.584 0.131 0.000 1.075 140 A CA -0.592 51.498 52.037 0.088 0.000 0.746 140 A CB 1.493 20.535 19.000 0.071 0.000 1.277 140 A HN 0.491 nan 8.150 nan 0.000 0.425 141 A N 0.649 123.560 122.820 0.153 0.000 2.355 141 A HA 0.903 5.223 4.320 -0.000 0.000 0.317 141 A C 0.131 177.830 177.584 0.192 0.000 1.094 141 A CA 0.028 52.240 52.037 0.292 0.000 0.764 141 A CB 1.410 20.668 19.000 0.431 0.000 1.230 141 A HN 2.038 nan 8.150 nan 0.000 0.448 142 G N -0.018 108.754 108.800 -0.047 0.000 2.733 142 G HA2 0.599 4.559 3.960 -0.000 0.000 0.288 142 G HA3 0.599 4.559 3.960 -0.000 0.000 0.288 142 G C -1.259 173.069 174.900 -0.953 0.000 1.373 142 G CA -0.431 44.362 45.100 -0.512 0.000 0.895 142 G HN 0.838 nan 8.290 nan 0.000 0.479 143 E N -0.751 118.645 120.200 -1.340 0.000 2.227 143 E HA 0.630 4.980 4.350 -0.000 0.000 0.268 143 E C -1.517 174.570 176.600 -0.856 0.000 0.907 143 E CA -0.797 54.968 56.400 -1.058 0.000 0.786 143 E CB 1.693 30.759 29.700 -1.055 0.000 1.191 143 E HN 0.244 nan 8.360 nan 0.000 0.411 144 F N 4.248 124.033 119.950 -0.276 0.000 2.403 144 F HA 0.292 4.819 4.527 -0.000 0.000 0.355 144 F C 0.717 176.462 175.800 -0.091 0.000 1.119 144 F CA -0.691 57.211 58.000 -0.164 0.000 1.007 144 F CB 1.140 40.046 39.000 -0.157 0.000 1.194 144 F HN 0.429 nan 8.300 nan 0.000 0.443 145 L N 1.481 122.779 121.223 0.125 0.000 2.477 145 L HA 0.115 4.455 4.340 -0.000 0.000 0.220 145 L C -0.166 176.832 176.870 0.214 0.000 1.106 145 L CA 0.244 55.145 54.840 0.103 0.000 0.851 145 L CB -0.299 41.773 42.059 0.022 0.000 0.994 145 L HN 0.591 nan 8.230 nan 0.000 0.462 149 T N 2.583 117.176 114.554 0.064 0.000 2.759 149 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 149 T C -0.976 173.813 174.700 0.148 0.000 1.042 149 T CA 1.903 64.063 62.100 0.100 0.000 1.140 149 T CB -1.081 67.845 68.868 0.096 0.000 0.864 149 T HN 0.202 nan 8.240 nan 0.000 0.455 150 P HA -0.136 nan 4.420 nan 0.000 0.216 150 P C 1.778 179.026 177.300 -0.086 0.000 1.157 150 P CA 1.080 63.938 63.100 -0.404 0.000 0.880 150 P CB -0.117 31.161 31.700 -0.704 0.000 0.791 151 Q N -1.795 117.996 119.800 -0.015 0.000 2.217 151 Q HA -0.204 4.136 4.340 -0.000 0.000 0.209 151 Q C 1.911 177.846 176.000 -0.109 0.000 0.988 151 Q CA 1.694 57.455 55.803 -0.070 0.000 0.878 151 Q CB -0.815 27.844 28.738 -0.132 0.000 0.909 151 Q HN 0.494 nan 8.270 nan 0.000 0.424 152 Y N -1.122 119.170 120.300 -0.013 0.000 2.490 152 Y HA 0.067 4.617 4.550 -0.000 0.000 0.285 152 Y C 1.872 177.795 175.900 0.040 0.000 1.117 152 Y CA 0.517 58.621 58.100 0.007 0.000 1.262 152 Y CB 0.379 38.834 38.460 -0.008 0.000 1.043 152 Y HN -0.020 nan 8.280 nan 0.000 0.553 153 L N -2.556 118.805 121.223 0.230 0.000 3.227 153 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 153 L C 2.171 179.187 176.870 0.243 0.000 1.161 153 L CA 0.488 55.462 54.840 0.224 0.000 1.048 153 L CB -0.352 41.864 42.059 0.263 0.000 1.541 153 L HN -0.068 nan 8.230 nan 0.000 0.590 154 A N 1.609 124.562 122.820 0.222 0.000 1.958 154 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 154 A C 1.932 179.608 177.584 0.153 0.000 1.178 154 A CA 2.302 54.470 52.037 0.219 0.000 0.642 154 A CB -0.658 18.327 19.000 -0.025 0.000 0.816 154 A HN 0.657 nan 8.150 nan 0.000 0.453 155 D N -0.838 119.623 120.400 0.101 0.000 2.350 155 D HA -0.015 4.625 4.640 -0.000 0.000 0.216 155 D C 0.832 177.186 176.300 0.090 0.000 0.968 155 D CA 0.469 54.516 54.000 0.079 0.000 0.894 155 D CB -0.168 40.665 40.800 0.055 0.000 0.909 155 D HN 0.483 nan 8.370 nan 0.000 0.520 159 W N 0.856 122.184 121.300 0.047 0.000 3.707 159 W HA 0.596 5.256 4.660 -0.000 0.000 0.294 159 W C -0.999 175.506 176.519 -0.023 0.000 1.248 159 W CA -0.123 57.245 57.345 0.039 0.000 1.217 159 W CB 0.800 30.294 29.460 0.057 0.000 1.306 159 W HN 0.189 nan 8.180 nan 0.000 0.532 160 G N 1.831 110.120 108.800 -0.851 0.000 2.574 160 G HA2 0.842 4.802 3.960 -0.000 0.000 0.299 160 G HA3 0.842 4.802 3.960 -0.000 0.000 0.299 160 G C -1.885 172.188 174.900 -1.379 0.000 1.298 160 G CA -0.491 44.082 45.100 -0.877 0.000 0.952 160 G HN 1.023 nan 8.290 nan 0.000 0.477 161 A N 0.876 123.147 122.820 -0.916 0.000 2.371 161 A HA 0.700 5.020 4.320 -0.000 0.000 0.311 161 A C -0.771 176.540 177.584 -0.455 0.000 1.068 161 A CA -0.573 51.056 52.037 -0.679 0.000 0.744 161 A CB 1.201 20.070 19.000 -0.219 0.000 1.239 161 A HN 0.527 nan 8.150 nan 0.000 0.435 162 I N 3.252 123.538 120.570 -0.474 0.000 2.306 162 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 162 I C 1.273 177.294 176.117 -0.160 0.000 1.036 162 I CA 0.034 61.142 61.300 -0.320 0.000 1.221 162 I CB 0.253 38.002 38.000 -0.418 0.000 1.385 162 I HN 0.829 nan 8.210 nan 0.000 0.472 163 G N 4.296 113.018 108.800 -0.130 0.000 2.760 163 G HA2 0.158 4.118 3.960 -0.000 0.000 0.236 163 G HA3 0.158 4.118 3.960 -0.000 0.000 0.236 163 G C 1.095 175.963 174.900 -0.053 0.000 1.243 163 G CA 0.293 45.346 45.100 -0.078 0.000 0.850 163 G HN 0.769 nan 8.290 nan 0.000 0.595 164 A N 0.991 123.788 122.820 -0.038 0.000 1.908 164 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 164 A C 2.433 179.996 177.584 -0.035 0.000 1.181 164 A CA 1.736 53.761 52.037 -0.020 0.000 0.627 164 A CB -0.321 18.667 19.000 -0.020 0.000 0.818 164 A HN 0.701 nan 8.150 nan 0.000 0.445 165 R N -0.748 119.718 120.500 -0.056 0.000 2.241 165 R HA -0.065 4.275 4.340 -0.000 0.000 0.224 165 R C 1.434 177.669 176.300 -0.109 0.000 1.101 165 R CA 1.540 57.599 56.100 -0.067 0.000 0.995 165 R CB -0.288 29.973 30.300 -0.065 0.000 0.870 165 R HN 0.758 nan 8.270 nan 0.000 0.463 166 T N -5.347 109.114 114.554 -0.156 0.000 3.043 166 T HA 0.108 4.458 4.350 -0.000 0.000 0.272 166 T C 1.516 176.152 174.700 -0.107 0.000 0.990 166 T CA -0.159 61.783 62.100 -0.263 0.000 0.897 166 T CB 0.543 68.990 68.868 -0.702 0.000 1.111 166 T HN -0.140 nan 8.240 nan 0.000 0.529 167 T N 2.505 117.060 114.554 0.001 0.000 2.778 167 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 167 T C 1.548 176.266 174.700 0.030 0.000 1.050 167 T CA 1.852 64.029 62.100 0.129 0.000 1.137 167 T CB -0.232 68.709 68.868 0.122 0.000 0.860 167 T HN 0.653 nan 8.240 nan 0.000 0.468 168 E N 0.652 120.847 120.200 -0.010 0.000 2.478 168 E HA 0.094 4.444 4.350 -0.000 0.000 0.194 168 E C 0.574 177.167 176.600 -0.011 0.000 1.045 168 E CA -0.197 56.186 56.400 -0.028 0.000 0.868 168 E CB 0.182 29.866 29.700 -0.026 0.000 0.885 168 E HN 0.201 nan 8.360 nan 0.000 0.505 169 S N 0.782 116.493 115.700 0.019 0.000 2.465 169 S HA -0.016 4.454 4.470 -0.000 0.000 0.280 169 S C 0.843 175.482 174.600 0.064 0.000 1.232 169 S CA -0.374 57.870 58.200 0.073 0.000 1.066 169 S CB 1.142 64.458 63.200 0.192 0.000 0.929 169 S HN 0.239 nan 8.310 nan 0.000 0.494 170 Q N 4.408 124.212 119.800 0.006 0.000 2.096 170 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 170 Q C 1.814 177.757 176.000 -0.096 0.000 0.982 170 Q CA 2.217 57.986 55.803 -0.056 0.000 0.850 170 Q CB -0.629 28.075 28.738 -0.056 0.000 0.901 170 Q HN 0.730 nan 8.270 nan 0.000 0.422 171 V N -0.000 119.867 119.914 -0.078 0.000 2.332 171 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 171 V C 1.832 177.726 176.094 -0.332 0.000 1.055 171 V CA 2.337 64.519 62.300 -0.198 0.000 1.038 171 V CB -0.780 30.911 31.823 -0.221 0.000 0.651 171 V HN 0.473 nan 8.190 nan 0.000 0.450 172 H N -0.346 118.636 119.070 -0.146 0.000 2.462 172 H HA 0.010 4.566 4.556 -0.000 0.000 0.292 172 H C 2.482 177.762 175.328 -0.079 0.000 1.049 172 H CA 1.178 57.144 56.048 -0.137 0.000 1.334 172 H CB -0.104 29.625 29.762 -0.055 0.000 1.404 172 H HN 0.330 nan 8.280 nan 0.000 0.544 173 R N 0.592 121.125 120.500 0.055 0.000 2.062 173 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 173 R C 2.036 178.281 176.300 -0.093 0.000 1.136 173 R CA 1.468 57.605 56.100 0.062 0.000 0.948 173 R CB -0.045 30.204 30.300 -0.085 0.000 0.845 173 R HN 0.491 nan 8.270 nan 0.000 0.430 174 E N 0.858 120.890 120.200 -0.280 0.000 2.070 174 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 174 E C 2.010 178.444 176.600 -0.277 0.000 1.004 174 E CA 1.360 57.595 56.400 -0.275 0.000 0.805 174 E CB -0.295 29.282 29.700 -0.205 0.000 0.744 174 E HN 0.126 nan 8.360 nan 0.000 0.451 175 L N 1.288 122.108 121.223 -0.672 0.000 2.043 175 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 175 L C 2.251 178.919 176.870 -0.336 0.000 1.075 175 L CA 2.296 56.575 54.840 -0.936 0.000 0.752 175 L CB -0.770 40.780 42.059 -0.849 0.000 0.891 175 L HN 0.054 nan 8.230 nan 0.000 0.432 176 A N -0.673 122.047 122.820 -0.167 0.000 1.972 176 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 176 A C 2.406 180.006 177.584 0.026 0.000 1.169 176 A CA 1.739 53.736 52.037 -0.066 0.000 0.635 176 A CB -1.134 17.875 19.000 0.014 0.000 0.810 176 A HN 0.727 nan 8.150 nan 0.000 0.446 177 S N -1.243 114.508 115.700 0.085 0.000 2.603 177 S HA 0.193 4.663 4.470 -0.000 0.000 0.229 177 S C 1.385 176.067 174.600 0.137 0.000 0.972 177 S CA 1.045 59.336 58.200 0.153 0.000 0.935 177 S CB -0.235 63.132 63.200 0.279 0.000 0.769 177 S HN 0.676 nan 8.310 nan 0.000 0.536 178 G N 0.291 109.165 108.800 0.123 0.000 3.104 178 G HA2 0.391 4.351 3.960 -0.000 0.000 0.237 178 G HA3 0.391 4.351 3.960 -0.000 0.000 0.237 178 G C 0.176 175.115 174.900 0.065 0.000 1.035 178 G CA -0.489 44.697 45.100 0.144 0.000 0.844 178 G HN 0.423 nan 8.290 nan 0.000 0.531 179 L N 1.448 122.674 121.223 0.005 0.000 2.461 179 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 179 L C 1.210 178.082 176.870 0.003 0.000 1.197 179 L CA -0.278 54.543 54.840 -0.032 0.000 0.836 179 L CB 1.408 43.431 42.059 -0.059 0.000 1.105 179 L HN -0.009 nan 8.230 nan 0.000 0.477 180 S N 0.489 116.195 115.700 0.010 0.000 2.701 180 S HA 0.052 4.521 4.470 -0.000 0.000 0.220 180 S C 0.127 174.749 174.600 0.037 0.000 0.954 180 S CA -0.401 57.812 58.200 0.023 0.000 0.936 180 S CB -0.466 62.748 63.200 0.024 0.000 0.777 180 S HN 0.762 nan 8.310 nan 0.000 0.518 181 C N -0.694 118.628 119.300 0.037 0.000 2.971 181 C HA 0.766 5.226 4.460 -0.000 0.000 0.310 181 C C -3.251 171.745 174.990 0.009 0.000 1.285 181 C CA -3.033 56.015 59.018 0.050 0.000 1.593 181 C CB 0.736 28.521 27.740 0.074 0.000 2.076 181 C HN 0.009 nan 8.230 nan 0.000 0.472 182 P HA 0.340 nan 4.420 nan 0.000 0.268 182 P C -0.750 176.371 177.300 -0.298 0.000 1.205 182 P CA 0.141 63.265 63.100 0.040 0.000 0.771 182 P CB 0.548 32.424 31.700 0.294 0.000 0.858 183 V N 2.987 122.705 119.914 -0.328 0.000 2.628 183 V HA 0.715 4.835 4.120 -0.000 0.000 0.306 183 V C 0.613 176.269 176.094 -0.729 0.000 1.045 183 V CA -0.480 61.429 62.300 -0.651 0.000 0.905 183 V CB 2.053 33.555 31.823 -0.535 0.000 0.997 183 V HN 0.688 nan 8.190 nan 0.000 0.436 184 G N 2.783 111.007 108.800 -0.961 0.000 2.502 184 G HA2 0.656 4.616 3.960 -0.000 0.000 0.311 184 G HA3 0.656 4.616 3.960 -0.000 0.000 0.311 184 G C -1.173 173.450 174.900 -0.463 0.000 1.270 184 G CA -0.308 44.380 45.100 -0.687 0.000 0.948 184 G HN 0.387 nan 8.290 nan 0.000 0.487 185 F N 1.724 121.566 119.950 -0.180 0.000 2.404 185 F HA 0.396 4.922 4.527 -0.000 0.000 0.345 185 F C 1.069 176.858 175.800 -0.018 0.000 1.110 185 F CA -0.478 57.469 58.000 -0.088 0.000 1.130 185 F CB 1.788 40.748 39.000 -0.066 0.000 1.129 185 F HN 0.109 nan 8.300 nan 0.000 0.500 186 K N 3.189 123.681 120.400 0.153 0.000 2.118 186 K HA 0.191 4.511 4.320 -0.000 0.000 0.264 186 K C 0.047 176.705 176.600 0.097 0.000 1.000 186 K CA -0.812 55.541 56.287 0.110 0.000 0.929 186 K CB 0.713 33.243 32.500 0.050 0.000 1.021 186 K HN 0.692 nan 8.250 nan 0.000 0.463 187 N N 0.071 118.815 118.700 0.073 0.000 2.467 187 N HA 0.028 4.768 4.740 -0.000 0.000 0.262 187 N C 0.322 175.847 175.510 0.025 0.000 1.234 187 N CA -0.463 52.615 53.050 0.046 0.000 0.952 187 N CB 0.417 38.925 38.487 0.034 0.000 1.158 187 N HN 0.553 nan 8.380 nan 0.000 0.463 188 G N 0.019 108.826 108.800 0.012 0.000 2.760 188 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.236 188 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.236 188 G C 0.873 175.773 174.900 0.001 0.000 1.243 188 G CA -0.068 45.033 45.100 0.003 0.000 0.850 188 G HN 0.660 nan 8.290 nan 0.000 0.595 189 T N 0.713 115.267 114.554 -0.001 0.000 2.684 189 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 189 T C 2.014 176.716 174.700 0.005 0.000 1.036 189 T CA 2.068 64.170 62.100 0.003 0.000 1.148 189 T CB -0.311 68.559 68.868 0.003 0.000 0.863 189 T HN 0.784 nan 8.240 nan 0.000 0.436 190 D N 0.141 120.541 120.400 0.001 0.000 2.363 190 D HA 0.218 4.858 4.640 -0.000 0.000 0.220 190 D C 1.435 177.730 176.300 -0.008 0.000 0.994 190 D CA 0.853 54.853 54.000 -0.000 0.000 0.890 190 D CB -0.503 40.297 40.800 0.000 0.000 0.906 190 D HN 0.520 nan 8.370 nan 0.000 0.530 191 G N -1.019 107.775 108.800 -0.011 0.000 2.211 191 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 191 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 191 G C 0.402 175.290 174.900 -0.019 0.000 0.997 191 G CA -0.053 45.031 45.100 -0.027 0.000 0.652 191 G HN 0.378 nan 8.290 nan 0.000 0.500 192 T N 2.123 116.672 114.554 -0.008 0.000 2.891 192 T HA 0.245 4.595 4.350 -0.000 0.000 0.296 192 T C 1.757 176.457 174.700 -0.000 0.000 1.025 192 T CA 0.536 62.633 62.100 -0.004 0.000 1.149 192 T CB 0.757 69.622 68.868 -0.004 0.000 1.007 192 T HN 0.174 nan 8.240 nan 0.000 0.528 193 I N 2.746 123.318 120.570 0.004 0.000 2.927 193 I HA 0.046 4.216 4.170 -0.000 0.000 0.268 193 I C 2.330 178.448 176.117 0.003 0.000 1.153 193 I CA 0.737 62.044 61.300 0.011 0.000 1.459 193 I CB -0.819 37.194 38.000 0.021 0.000 1.149 193 I HN 0.687 nan 8.210 nan 0.000 0.443 194 K N 1.826 122.224 120.400 -0.003 0.000 2.052 194 K HA -0.232 4.088 4.320 -0.000 0.000 0.215 194 K C 2.119 178.699 176.600 -0.034 0.000 1.053 194 K CA 2.851 59.130 56.287 -0.014 0.000 0.934 194 K CB -0.141 32.352 32.500 -0.012 0.000 0.717 194 K HN 0.257 nan 8.250 nan 0.000 0.450 195 V N -1.294 118.599 119.914 -0.035 0.000 2.324 195 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 195 V C 2.309 178.344 176.094 -0.098 0.000 1.060 195 V CA 2.059 64.325 62.300 -0.057 0.000 1.042 195 V CB -1.409 30.392 31.823 -0.036 0.000 0.650 195 V HN 0.399 nan 8.190 nan 0.000 0.450 196 A N 0.196 122.979 122.820 -0.062 0.000 2.014 196 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 196 A C 2.199 179.703 177.584 -0.134 0.000 1.163 196 A CA 1.713 53.703 52.037 -0.078 0.000 0.652 196 A CB -0.576 18.450 19.000 0.042 0.000 0.808 196 A HN 0.592 nan 8.150 nan 0.000 0.449 197 I N -0.231 120.292 120.570 -0.078 0.000 2.233 197 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 197 I C 1.747 177.798 176.117 -0.111 0.000 1.093 197 I CA 1.253 62.515 61.300 -0.063 0.000 1.380 197 I CB -0.406 37.581 38.000 -0.022 0.000 1.067 197 I HN 0.250 nan 8.210 nan 0.000 0.413 198 D N 1.341 121.670 120.400 -0.119 0.000 2.117 198 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 198 D C 2.237 178.408 176.300 -0.214 0.000 0.987 198 D CA 1.568 55.495 54.000 -0.123 0.000 0.829 198 D CB -0.151 40.592 40.800 -0.097 0.000 0.961 198 D HN 0.344 nan 8.370 nan 0.000 0.460 199 A N 1.451 124.047 122.820 -0.375 0.000 1.865 199 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 199 A C 2.415 179.557 177.584 -0.736 0.000 1.191 199 A CA 1.162 52.757 52.037 -0.737 0.000 0.623 199 A CB -0.893 17.304 19.000 -1.338 0.000 0.826 199 A HN 0.199 nan 8.150 nan 0.000 0.444 200 I N 0.053 120.282 120.570 -0.570 0.000 2.248 200 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 200 I C 2.211 178.288 176.117 -0.067 0.000 1.107 200 I CA 1.448 62.633 61.300 -0.193 0.000 1.373 200 I CB -0.631 37.353 38.000 -0.027 0.000 1.055 200 I HN 0.375 nan 8.210 nan 0.000 0.418 201 N N 1.102 119.754 118.700 -0.079 0.000 2.106 201 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 201 N C 1.988 177.505 175.510 0.012 0.000 1.029 201 N CA 1.622 54.662 53.050 -0.017 0.000 0.848 201 N CB -0.317 38.159 38.487 -0.019 0.000 1.007 201 N HN 0.343 nan 8.380 nan 0.000 0.423 202 A N 1.307 124.118 122.820 -0.016 0.000 1.883 202 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 202 A C 2.337 180.027 177.584 0.176 0.000 1.186 202 A CA 2.060 54.148 52.037 0.086 0.000 0.624 202 A CB -0.923 18.067 19.000 -0.016 0.000 0.822 202 A HN 0.322 nan 8.150 nan 0.000 0.444 203 A N -0.659 122.211 122.820 0.084 0.000 2.076 203 A HA 0.088 4.408 4.320 -0.000 0.000 0.220 203 A C 2.249 179.936 177.584 0.173 0.000 1.160 203 A CA 1.851 53.998 52.037 0.182 0.000 0.653 203 A CB -1.159 18.018 19.000 0.296 0.000 0.801 203 A HN 0.770 nan 8.150 nan 0.000 0.455 204 G N -0.862 108.013 108.800 0.125 0.000 2.484 204 G HA2 0.317 4.277 3.960 -0.000 0.000 0.218 204 G HA3 0.317 4.277 3.960 -0.000 0.000 0.218 204 G C 0.773 175.713 174.900 0.067 0.000 1.130 204 G CA 0.812 45.969 45.100 0.094 0.000 0.784 204 G HN 0.826 nan 8.290 nan 0.000 0.543 205 A N 0.148 123.004 122.820 0.061 0.000 2.257 205 A HA 0.726 5.046 4.320 -0.000 0.000 0.289 205 A C -2.578 174.916 177.584 -0.150 0.000 1.095 205 A CA -1.281 50.715 52.037 -0.069 0.000 0.836 205 A CB 0.809 19.719 19.000 -0.149 0.000 1.111 205 A HN 0.112 nan 8.150 nan 0.000 0.497 206 P HA 0.449 nan 4.420 nan 0.000 0.282 206 P C -0.740 176.326 177.300 -0.390 0.000 1.249 206 P CA 0.230 63.226 63.100 -0.173 0.000 0.806 206 P CB 0.764 32.398 31.700 -0.110 0.000 0.984 207 H N -0.207 118.903 119.070 0.067 0.000 2.966 207 H HA 0.425 4.981 4.556 -0.000 0.000 0.330 207 H C -0.988 174.396 175.328 0.094 0.000 1.292 207 H CA -0.347 55.753 56.048 0.086 0.000 1.127 207 H CB 1.433 31.266 29.762 0.118 0.000 1.863 207 H HN 0.341 nan 8.280 nan 0.000 0.543 208 C N 2.258 121.710 119.300 0.254 0.000 2.455 208 C HA 0.662 5.122 4.460 -0.000 0.000 0.320 208 C C -0.678 174.437 174.990 0.208 0.000 1.226 208 C CA -0.790 58.300 59.018 0.119 0.000 1.569 208 C CB -0.709 27.064 27.740 0.055 0.000 2.200 208 C HN 0.615 nan 8.230 nan 0.000 0.491 209 F N 0.764 120.713 119.950 -0.002 0.000 2.641 209 F HA 0.780 5.307 4.527 -0.000 0.000 0.308 209 F C -1.523 174.256 175.800 -0.036 0.000 1.105 209 F CA -1.381 56.600 58.000 -0.031 0.000 0.964 209 F CB 0.496 39.461 39.000 -0.058 0.000 1.294 209 F HN 0.346 nan 8.300 nan 0.000 0.442 210 L N 2.768 124.069 121.223 0.130 0.000 2.375 210 L HA 0.734 5.074 4.340 -0.000 0.000 0.271 210 L C 0.396 177.329 176.870 0.105 0.000 1.107 210 L CA -0.322 54.532 54.840 0.023 0.000 0.806 210 L CB 1.303 43.380 42.059 0.030 0.000 1.146 210 L HN 1.006 nan 8.230 nan 0.000 0.447 211 S N 1.059 116.764 115.700 0.009 0.000 3.319 211 S HA 0.614 5.084 4.470 -0.000 0.000 0.310 211 S C -1.608 173.000 174.600 0.013 0.000 1.223 211 S CA -0.037 58.197 58.200 0.055 0.000 1.189 211 S CB 1.130 64.399 63.200 0.115 0.000 1.514 211 S HN 0.515 nan 8.310 nan 0.000 0.554 212 V N 1.337 121.259 119.914 0.013 0.000 2.789 212 V HA 0.862 4.981 4.120 -0.000 0.000 0.311 212 V C 0.312 176.390 176.094 -0.026 0.000 1.073 212 V CA 0.001 62.304 62.300 0.005 0.000 0.921 212 V CB 0.706 32.542 31.823 0.022 0.000 1.009 212 V HN 1.206 nan 8.190 nan 0.000 0.426 213 T N 0.559 115.104 114.554 -0.014 0.000 2.680 213 T HA 0.216 4.566 4.350 -0.000 0.000 0.314 213 T C 0.845 175.534 174.700 -0.018 0.000 1.045 213 T CA 0.416 62.512 62.100 -0.007 0.000 1.025 213 T CB 0.347 69.243 68.868 0.046 0.000 1.000 213 T HN 0.780 nan 8.240 nan 0.000 0.535 214 K N -0.309 120.121 120.400 0.049 0.000 2.360 214 K HA 0.099 4.418 4.320 -0.000 0.000 0.201 214 K C 1.521 178.165 176.600 0.074 0.000 1.046 214 K CA 1.055 57.370 56.287 0.047 0.000 0.945 214 K CB -0.181 32.422 32.500 0.172 0.000 0.750 214 K HN 0.725 nan 8.250 nan 0.000 0.464 215 W N 0.004 121.147 121.300 -0.262 0.000 3.180 215 W HA 0.098 4.758 4.660 -0.000 0.000 0.254 215 W C 0.527 176.661 176.519 -0.643 0.000 1.318 215 W CA 0.532 57.654 57.345 -0.370 0.000 1.608 215 W CB 0.315 29.608 29.460 -0.278 0.000 1.124 215 W HN 0.321 nan 8.180 nan 0.000 0.694 216 G N 1.134 109.743 108.800 -0.320 0.000 2.149 216 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.235 216 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.235 216 G C -0.456 174.301 174.900 -0.239 0.000 1.018 216 G CA -0.108 44.832 45.100 -0.267 0.000 0.728 216 G HN 0.516 nan 8.290 nan 0.000 0.508 217 H N -0.030 119.089 119.070 0.081 0.000 2.472 217 H HA 0.621 5.177 4.556 -0.000 0.000 0.338 217 H C 0.750 176.094 175.328 0.027 0.000 1.133 217 H CA -0.167 55.915 56.048 0.057 0.000 1.216 217 H CB 1.584 31.383 29.762 0.063 0.000 1.497 217 H HN 0.328 nan 8.280 nan 0.000 0.500 218 S N 2.493 118.279 115.700 0.143 0.000 2.626 218 S HA 0.281 4.751 4.470 -0.000 0.000 0.303 218 S C 0.008 174.635 174.600 0.046 0.000 1.256 218 S CA -0.024 58.217 58.200 0.068 0.000 1.069 218 S CB -0.327 62.902 63.200 0.048 0.000 0.807 218 S HN 0.763 nan 8.310 nan 0.000 0.500 219 A N 4.476 127.299 122.820 0.004 0.000 2.587 219 A HA 0.722 5.042 4.320 -0.000 0.000 0.293 219 A C -0.831 176.700 177.584 -0.089 0.000 1.087 219 A CA -0.877 51.139 52.037 -0.034 0.000 0.692 219 A CB 1.238 20.215 19.000 -0.038 0.000 1.291 219 A HN 1.077 nan 8.150 nan 0.000 0.407 220 I N 1.524 122.027 120.570 -0.111 0.000 2.359 220 I HA 0.610 4.779 4.170 -0.000 0.000 0.294 220 I C -1.247 174.724 176.117 -0.243 0.000 0.987 220 I CA -0.759 60.445 61.300 -0.160 0.000 1.225 220 I CB 1.303 39.241 38.000 -0.105 0.000 1.366 220 I HN 0.357 nan 8.210 nan 0.000 0.466 221 V N 7.492 127.143 119.914 -0.438 0.000 2.398 221 V HA 0.396 4.516 4.120 -0.000 0.000 0.286 221 V C -0.201 175.659 176.094 -0.389 0.000 1.026 221 V CA -0.770 61.211 62.300 -0.532 0.000 0.868 221 V CB 1.466 32.664 31.823 -1.041 0.000 0.982 221 V HN 0.662 nan 8.190 nan 0.000 0.443 222 N N 3.162 121.739 118.700 -0.205 0.000 2.501 222 N HA 0.326 5.066 4.740 -0.000 0.000 0.245 222 N C 0.142 175.626 175.510 -0.043 0.000 0.974 222 N CA -0.208 52.787 53.050 -0.091 0.000 0.941 222 N CB 2.082 40.529 38.487 -0.066 0.000 1.122 222 N HN 0.846 nan 8.380 nan 0.000 0.507 223 T N -1.621 112.955 114.554 0.035 0.000 2.874 223 T HA 0.210 4.560 4.350 -0.000 0.000 0.281 223 T C 1.460 176.186 174.700 0.045 0.000 0.994 223 T CA -0.532 61.615 62.100 0.079 0.000 1.015 223 T CB 1.196 70.179 68.868 0.192 0.000 1.028 223 T HN 0.347 nan 8.240 nan 0.000 0.523 224 S N -0.067 115.657 115.700 0.041 0.000 2.475 224 S HA 0.522 4.991 4.470 -0.000 0.000 0.224 224 S C 1.173 175.789 174.600 0.025 0.000 1.042 224 S CA 0.161 58.373 58.200 0.020 0.000 0.935 224 S CB -0.708 62.501 63.200 0.015 0.000 0.801 224 S HN 2.072 nan 8.310 nan 0.000 0.509 225 G N 1.065 109.898 108.800 0.057 0.000 2.627 225 G HA2 0.114 4.074 3.960 -0.000 0.000 0.680 225 G HA3 0.114 4.074 3.960 -0.000 0.000 0.680 225 G C -1.634 173.310 174.900 0.073 0.000 1.341 225 G CA -0.725 44.416 45.100 0.068 0.000 0.835 225 G HN 0.405 nan 8.290 nan 0.000 0.643 226 N N 0.299 119.056 118.700 0.095 0.000 2.372 226 N HA 0.639 5.379 4.740 -0.000 0.000 0.285 226 N C 1.019 176.592 175.510 0.105 0.000 1.008 226 N CA 0.241 53.345 53.050 0.089 0.000 0.880 226 N CB 1.745 40.285 38.487 0.089 0.000 1.239 226 N HN 1.042 nan 8.380 nan 0.000 0.484 227 G N 1.170 110.032 108.800 0.103 0.000 3.159 227 G HA2 0.022 3.982 3.960 -0.000 0.000 0.232 227 G HA3 0.022 3.982 3.960 -0.000 0.000 0.232 227 G C -0.147 174.850 174.900 0.162 0.000 1.116 227 G CA -0.147 45.028 45.100 0.124 0.000 0.767 227 G HN 0.514 nan 8.290 nan 0.000 0.547 228 D N 0.781 121.281 120.400 0.166 0.000 3.071 228 D HA 0.276 4.916 4.640 -0.000 0.000 0.259 228 D C -0.052 176.368 176.300 0.200 0.000 1.331 228 D CA -0.205 53.924 54.000 0.214 0.000 0.861 228 D CB 0.086 41.021 40.800 0.225 0.000 1.059 228 D HN 0.038 nan 8.370 nan 0.000 0.486 229 C N 0.690 120.108 119.300 0.196 0.000 2.391 229 C HA 0.738 5.197 4.460 -0.000 0.000 0.339 229 C C 0.225 175.374 174.990 0.265 0.000 1.205 229 C CA -0.690 58.440 59.018 0.187 0.000 1.937 229 C CB 0.313 28.227 27.740 0.289 0.000 2.341 229 C HN 0.591 nan 8.230 nan 0.000 0.516 230 H N -0.303 118.917 119.070 0.250 0.000 2.966 230 H HA 0.744 5.300 4.556 -0.000 0.000 0.330 230 H C -1.088 174.396 175.328 0.259 0.000 1.292 230 H CA -0.973 55.211 56.048 0.226 0.000 1.127 230 H CB 0.642 30.530 29.762 0.210 0.000 1.863 230 H HN 0.649 nan 8.280 nan 0.000 0.543 231 I N 0.790 121.603 120.570 0.406 0.000 2.797 231 I HA 0.464 4.634 4.170 -0.000 0.000 0.310 231 I C -0.874 175.480 176.117 0.396 0.000 0.990 231 I CA -1.160 60.325 61.300 0.308 0.000 1.228 231 I CB 0.673 38.796 38.000 0.205 0.000 1.406 231 I HN 0.591 nan 8.210 nan 0.000 0.534 232 I N 7.037 127.771 120.570 0.273 0.000 2.468 232 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 232 I C -0.982 175.240 176.117 0.175 0.000 1.038 232 I CA -0.504 60.952 61.300 0.260 0.000 1.083 232 I CB 1.649 39.804 38.000 0.258 0.000 1.223 232 I HN 0.373 nan 8.210 nan 0.000 0.443 233 L N 7.011 128.332 121.223 0.164 0.000 2.278 233 L HA 0.364 4.704 4.340 -0.000 0.000 0.287 233 L C 0.686 177.638 176.870 0.137 0.000 1.072 233 L CA -0.348 54.567 54.840 0.126 0.000 0.819 233 L CB 0.379 42.512 42.059 0.123 0.000 1.176 233 L HN 0.672 nan 8.230 nan 0.000 0.435 234 R N 1.372 121.934 120.500 0.103 0.000 2.600 234 R HA 0.482 4.822 4.340 -0.000 0.000 0.392 234 R C 0.303 176.664 176.300 0.101 0.000 1.032 234 R CA -0.161 56.010 56.100 0.117 0.000 1.139 234 R CB 0.189 30.529 30.300 0.067 0.000 1.400 234 R HN 0.620 nan 8.270 nan 0.000 0.566 235 G N -0.962 107.872 108.800 0.058 0.000 2.814 235 G HA2 0.119 4.079 3.960 -0.000 0.000 0.677 235 G HA3 0.119 4.079 3.960 -0.000 0.000 0.677 235 G C 0.045 174.944 174.900 -0.002 0.000 1.429 235 G CA -0.507 44.600 45.100 0.011 0.000 0.868 235 G HN 0.633 nan 8.290 nan 0.000 0.553 236 G N -0.856 107.928 108.800 -0.027 0.000 3.364 236 G HA2 0.557 4.517 3.960 -0.000 0.000 0.191 236 G HA3 0.557 4.517 3.960 -0.000 0.000 0.191 236 G C 0.979 175.879 174.900 0.000 0.000 1.352 236 G CA 0.539 45.630 45.100 -0.015 0.000 0.758 236 G HN 0.782 nan 8.290 nan 0.000 0.730 237 K N 0.526 120.924 120.400 -0.004 0.000 2.439 237 K HA 0.170 4.490 4.320 -0.000 0.000 0.197 237 K C -0.067 176.537 176.600 0.008 0.000 1.041 237 K CA 0.851 57.142 56.287 0.007 0.000 0.970 237 K CB 0.181 32.685 32.500 0.006 0.000 0.773 237 K HN 0.338 nan 8.250 nan 0.000 0.479 238 E N -0.210 119.987 120.200 -0.005 0.000 2.352 238 E HA 0.221 4.571 4.350 -0.000 0.000 0.280 238 E C -2.816 173.757 176.600 -0.045 0.000 0.930 238 E CA -2.316 54.082 56.400 -0.003 0.000 0.765 238 E CB 2.170 31.875 29.700 0.009 0.000 1.219 238 E HN -0.223 nan 8.360 nan 0.000 0.434 239 P HA -0.144 nan 4.420 nan 0.000 0.270 239 P C -0.359 176.769 177.300 -0.287 0.000 1.181 239 P CA 0.816 63.881 63.100 -0.059 0.000 0.767 239 P CB 0.375 32.047 31.700 -0.046 0.000 0.799 240 N N 0.007 118.565 118.700 -0.237 0.000 2.197 240 N HA 0.000 4.740 4.740 -0.000 0.000 0.201 240 N C 1.119 176.610 175.510 -0.033 0.000 1.148 240 N CA -0.008 52.797 53.050 -0.407 0.000 0.883 240 N CB 0.038 38.415 38.487 -0.183 0.000 1.012 240 N HN 0.566 nan 8.380 nan 0.000 0.507 241 Y N 1.434 121.783 120.300 0.081 0.000 2.509 241 Y HA 0.138 4.688 4.550 -0.000 0.000 0.293 241 Y C 1.178 177.144 175.900 0.111 0.000 1.133 241 Y CA -0.490 57.662 58.100 0.087 0.000 1.283 241 Y CB -0.802 37.663 38.460 0.007 0.000 1.001 241 Y HN -0.178 nan 8.280 nan 0.000 0.555 242 S N 1.061 116.623 115.700 -0.231 0.000 2.552 242 S HA 0.208 4.678 4.470 -0.000 0.000 0.289 242 S C 1.580 176.160 174.600 -0.032 0.000 1.304 242 S CA -0.222 57.886 58.200 -0.153 0.000 1.063 242 S CB 1.253 64.285 63.200 -0.281 0.000 0.848 242 S HN 0.684 nan 8.310 nan 0.000 0.499 243 A N 3.446 126.254 122.820 -0.020 0.000 2.042 243 A HA -0.196 4.124 4.320 -0.000 0.000 0.222 243 A C 2.183 179.741 177.584 -0.044 0.000 1.167 243 A CA 1.992 54.025 52.037 -0.006 0.000 0.649 243 A CB -0.827 18.168 19.000 -0.008 0.000 0.809 243 A HN 0.988 nan 8.150 nan 0.000 0.457 244 K N -1.240 119.077 120.400 -0.138 0.000 2.026 244 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 244 K C 1.980 178.494 176.600 -0.143 0.000 1.048 244 K CA 1.583 57.758 56.287 -0.187 0.000 0.929 244 K CB -0.318 31.987 32.500 -0.325 0.000 0.713 244 K HN 0.657 nan 8.250 nan 0.000 0.439 245 H N 0.228 119.275 119.070 -0.038 0.000 2.293 245 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 245 H C 2.374 177.704 175.328 0.004 0.000 1.082 245 H CA 1.627 57.661 56.048 -0.023 0.000 1.308 245 H CB -0.615 29.123 29.762 -0.039 0.000 1.375 245 H HN 0.012 nan 8.280 nan 0.000 0.495 246 V N 1.606 121.609 119.914 0.149 0.000 2.277 246 V HA -0.346 3.774 4.120 -0.000 0.000 0.253 246 V C 2.865 179.001 176.094 0.071 0.000 1.067 246 V CA 1.942 64.304 62.300 0.103 0.000 1.047 246 V CB -1.232 30.643 31.823 0.086 0.000 0.649 246 V HN 0.509 nan 8.190 nan 0.000 0.447 247 A N -0.275 122.572 122.820 0.046 0.000 1.851 247 A HA -0.280 4.039 4.320 -0.000 0.000 0.216 247 A C 2.171 179.776 177.584 0.035 0.000 1.195 247 A CA 2.079 54.133 52.037 0.029 0.000 0.622 247 A CB -0.619 18.384 19.000 0.005 0.000 0.831 247 A HN 0.646 nan 8.150 nan 0.000 0.444 248 E N -0.425 119.799 120.200 0.041 0.000 2.118 248 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 248 E C 1.973 178.604 176.600 0.052 0.000 0.992 248 E CA 1.378 57.805 56.400 0.045 0.000 0.804 248 E CB -0.353 29.383 29.700 0.061 0.000 0.741 248 E HN 0.414 nan 8.360 nan 0.000 0.458 249 V N 1.797 121.751 119.914 0.067 0.000 2.307 249 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 249 V C 2.084 178.212 176.094 0.057 0.000 1.045 249 V CA 1.778 64.117 62.300 0.065 0.000 1.024 249 V CB -0.428 31.443 31.823 0.080 0.000 0.651 249 V HN 0.218 nan 8.190 nan 0.000 0.449 250 K N -0.057 120.376 120.400 0.054 0.000 2.152 250 K HA -0.264 4.056 4.320 -0.000 0.000 0.206 250 K C 2.135 178.758 176.600 0.038 0.000 1.048 250 K CA 1.820 58.135 56.287 0.047 0.000 0.933 250 K CB -0.155 32.369 32.500 0.041 0.000 0.721 250 K HN 0.581 nan 8.250 nan 0.000 0.447 251 E N 0.510 120.730 120.200 0.033 0.000 2.051 251 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 251 E C 2.240 178.855 176.600 0.026 0.000 0.979 251 E CA 0.846 57.261 56.400 0.026 0.000 0.803 251 E CB -0.119 29.595 29.700 0.022 0.000 0.761 251 E HN 0.355 nan 8.360 nan 0.000 0.451 252 G N 1.679 110.496 108.800 0.029 0.000 2.469 252 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.219 252 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.219 252 G C 1.583 176.499 174.900 0.026 0.000 1.150 252 G CA 0.883 45.998 45.100 0.026 0.000 0.763 252 G HN 0.183 nan 8.290 nan 0.000 0.561 253 L N 0.386 121.630 121.223 0.035 0.000 1.976 253 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 253 L C 2.835 179.725 176.870 0.032 0.000 1.071 253 L CA 1.272 56.135 54.840 0.038 0.000 0.746 253 L CB -0.565 41.525 42.059 0.052 0.000 0.890 253 L HN 0.166 nan 8.230 nan 0.000 0.432 254 N N 0.365 119.083 118.700 0.031 0.000 2.104 254 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 254 N C 1.772 177.294 175.510 0.021 0.000 1.024 254 N CA 1.324 54.390 53.050 0.026 0.000 0.853 254 N CB -0.281 38.220 38.487 0.023 0.000 1.008 254 N HN 0.322 nan 8.380 nan 0.000 0.424 255 K N 0.917 121.329 120.400 0.019 0.000 2.152 255 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 255 K C 1.585 178.193 176.600 0.013 0.000 1.048 255 K CA 1.236 57.532 56.287 0.015 0.000 0.933 255 K CB 0.015 32.523 32.500 0.014 0.000 0.721 255 K HN 0.133 nan 8.250 nan 0.000 0.447 256 A N -0.248 122.581 122.820 0.015 0.000 2.238 256 A HA 0.235 4.555 4.320 -0.000 0.000 0.210 256 A C 1.171 178.764 177.584 0.015 0.000 1.179 256 A CA 0.687 52.731 52.037 0.012 0.000 0.827 256 A CB -0.019 18.987 19.000 0.009 0.000 0.856 256 A HN 0.488 nan 8.150 nan 0.000 0.488 257 G N -1.073 107.738 108.800 0.020 0.000 2.142 257 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.225 257 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.225 257 G C -0.196 174.722 174.900 0.029 0.000 1.015 257 G CA 0.266 45.380 45.100 0.022 0.000 0.716 257 G HN 0.461 nan 8.290 nan 0.000 0.508 258 L N -0.510 120.733 121.223 0.034 0.000 2.341 258 L HA 0.573 4.913 4.340 -0.000 0.000 0.267 258 L C -2.150 174.750 176.870 0.050 0.000 1.009 258 L CA -2.707 52.160 54.840 0.046 0.000 0.819 258 L CB 2.022 44.112 42.059 0.051 0.000 1.323 258 L HN -0.182 nan 8.230 nan 0.000 0.425 259 P HA -0.034 nan 4.420 nan 0.000 0.264 259 P C -0.731 176.604 177.300 0.058 0.000 1.183 259 P CA -0.021 63.111 63.100 0.054 0.000 0.763 259 P CB 0.559 32.296 31.700 0.061 0.000 0.807 260 A N 4.256 127.104 122.820 0.047 0.000 3.004 260 A HA 0.242 4.562 4.320 -0.000 0.000 0.286 260 A C 0.137 177.751 177.584 0.049 0.000 1.632 260 A CA -0.041 52.025 52.037 0.049 0.000 1.339 260 A CB -0.848 18.175 19.000 0.038 0.000 1.136 260 A HN 0.553 nan 8.150 nan 0.000 0.577 261 Q N 0.467 120.305 119.800 0.063 0.000 2.397 261 Q HA 0.779 5.119 4.340 -0.000 0.000 0.275 261 Q C -0.683 175.363 176.000 0.077 0.000 1.090 261 Q CA -0.984 54.850 55.803 0.052 0.000 0.809 261 Q CB 2.236 30.996 28.738 0.037 0.000 1.362 261 Q HN 0.666 nan 8.270 nan 0.000 0.431 265 D N 5.700 126.242 120.400 0.236 0.000 2.380 265 D HA 0.311 4.951 4.640 -0.000 0.000 0.230 265 D C 0.635 177.153 176.300 0.363 0.000 1.154 265 D CA -0.113 54.015 54.000 0.214 0.000 0.859 265 D CB 0.641 41.552 40.800 0.186 0.000 1.045 265 D HN 0.221 nan 8.370 nan 0.000 0.495 266 F N 1.360 121.315 119.950 0.008 0.000 2.451 266 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 266 F C 1.765 177.549 175.800 -0.027 0.000 1.101 266 F CA 0.116 58.084 58.000 -0.052 0.000 1.436 266 F CB -0.791 38.156 39.000 -0.089 0.000 1.074 266 F HN 0.215 nan 8.300 nan 0.000 0.553 267 S N -2.362 113.463 115.700 0.209 0.000 2.690 267 S HA 0.500 4.970 4.470 -0.000 0.000 0.285 267 S C -0.079 174.595 174.600 0.124 0.000 1.135 267 S CA 0.011 58.248 58.200 0.061 0.000 1.020 267 S CB 0.429 63.548 63.200 -0.135 0.000 1.159 267 S HN 0.456 nan 8.310 nan 0.000 0.534 268 H N -0.524 118.584 119.070 0.063 0.000 1.452 268 H HA -0.266 4.290 4.556 -0.000 0.000 0.090 268 H C 1.459 176.825 175.328 0.062 0.000 0.692 268 H CA 1.304 57.386 56.048 0.057 0.000 1.901 268 H CB -1.700 28.092 29.762 0.050 0.000 2.257 268 H HN 0.677 nan 8.280 nan 0.000 0.961 269 A N 0.170 123.125 122.820 0.225 0.000 1.972 269 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 269 A C 1.958 179.622 177.584 0.134 0.000 1.169 269 A CA 1.990 54.108 52.037 0.135 0.000 0.635 269 A CB -0.383 18.676 19.000 0.099 0.000 0.810 269 A HN 0.582 nan 8.150 nan 0.000 0.446 270 N N -0.436 118.369 118.700 0.175 0.000 2.396 270 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 270 N C 1.524 177.143 175.510 0.181 0.000 1.028 270 N CA 1.283 54.476 53.050 0.239 0.000 0.893 270 N CB -0.044 38.621 38.487 0.297 0.000 0.967 270 N HN 0.438 nan 8.380 nan 0.000 0.440 271 S N -0.404 115.360 115.700 0.107 0.000 2.540 271 S HA 0.112 4.582 4.470 -0.000 0.000 0.218 271 S C 0.294 174.915 174.600 0.035 0.000 0.977 271 S CA -0.167 58.057 58.200 0.041 0.000 0.918 271 S CB -0.142 63.071 63.200 0.022 0.000 0.806 271 S HN 0.154 nan 8.310 nan 0.000 0.496 272 S N 1.715 117.452 115.700 0.062 0.000 3.533 272 S HA -0.172 4.298 4.470 -0.000 0.000 0.347 272 S C 0.266 174.883 174.600 0.028 0.000 1.101 272 S CA 1.099 59.326 58.200 0.045 0.000 1.009 272 S CB -1.785 61.435 63.200 0.034 0.000 0.916 272 S HN 0.837 nan 8.310 nan 0.000 0.496 273 K N -1.412 119.007 120.400 0.031 0.000 3.069 273 K HA -0.239 4.081 4.320 -0.000 0.000 0.267 273 K C -0.367 176.244 176.600 0.018 0.000 1.082 273 K CA 1.182 57.483 56.287 0.023 0.000 0.782 273 K CB -1.332 31.189 32.500 0.035 0.000 1.230 273 K HN 0.712 nan 8.250 nan 0.000 0.488 274 Q N 0.212 120.007 119.800 -0.008 0.000 2.558 274 Q HA 0.167 4.507 4.340 -0.000 0.000 0.252 274 Q C 0.783 176.720 176.000 -0.106 0.000 1.015 274 Q CA -0.517 55.242 55.803 -0.073 0.000 0.720 274 Q CB 0.388 29.058 28.738 -0.114 0.000 1.215 274 Q HN 0.341 nan 8.270 nan 0.000 0.500 275 F N 1.677 121.604 119.950 -0.039 0.000 2.214 275 F HA -0.285 4.241 4.527 -0.000 0.000 0.302 275 F C 1.315 177.097 175.800 -0.029 0.000 1.063 275 F CA 1.243 59.219 58.000 -0.041 0.000 1.319 275 F CB -0.150 38.828 39.000 -0.037 0.000 1.046 275 F HN 0.201 nan 8.300 nan 0.000 0.505 276 K N 1.442 121.371 120.400 -0.785 0.000 2.026 276 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 276 K C 1.855 178.330 176.600 -0.209 0.000 1.048 276 K CA 1.594 57.575 56.287 -0.510 0.000 0.929 276 K CB -0.595 31.552 32.500 -0.588 0.000 0.713 276 K HN 0.430 nan 8.250 nan 0.000 0.439 277 K N 1.297 121.583 120.400 -0.189 0.000 2.520 277 K HA -0.107 4.213 4.320 -0.000 0.000 0.197 277 K C 1.096 177.621 176.600 -0.124 0.000 1.043 277 K CA 0.586 56.795 56.287 -0.130 0.000 0.944 277 K CB 0.003 32.446 32.500 -0.096 0.000 0.770 277 K HN 0.331 nan 8.250 nan 0.000 0.480 281 V N 1.761 121.317 119.914 -0.597 0.000 2.469 281 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 281 V C 2.664 178.107 176.094 -1.084 0.000 1.064 281 V CA 2.098 63.729 62.300 -1.115 0.000 1.066 281 V CB -0.631 30.457 31.823 -1.225 0.000 0.667 281 V HN 0.471 nan 8.190 nan 0.000 0.461 282 C N 0.297 119.069 119.300 -0.881 0.000 2.425 282 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 282 C C 3.061 177.869 174.990 -0.304 0.000 1.280 282 C CA 0.724 59.383 59.018 -0.598 0.000 1.744 282 C CB -1.225 26.446 27.740 -0.116 0.000 1.989 282 C HN 0.590 nan 8.230 nan 0.000 0.491 283 A N 0.231 122.902 122.820 -0.249 0.000 1.841 283 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 283 A C 2.144 179.654 177.584 -0.122 0.000 1.199 283 A CA 2.224 54.176 52.037 -0.142 0.000 0.621 283 A CB -1.187 17.744 19.000 -0.114 0.000 0.835 283 A HN 0.694 nan 8.150 nan 0.000 0.445 284 D N -0.190 120.126 120.400 -0.140 0.000 2.133 284 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 284 D C 1.986 178.265 176.300 -0.034 0.000 0.997 284 D CA 1.882 55.860 54.000 -0.037 0.000 0.840 284 D CB -0.147 40.717 40.800 0.107 0.000 0.947 284 D HN 0.183 nan 8.370 nan 0.000 0.452 285 V N 0.383 120.217 119.914 -0.133 0.000 2.379 285 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 285 V C 2.999 179.094 176.094 0.002 0.000 1.044 285 V CA 1.316 63.585 62.300 -0.051 0.000 1.036 285 V CB -0.588 31.169 31.823 -0.110 0.000 0.664 285 V HN 0.357 nan 8.190 nan 0.000 0.453 286 C N -0.427 118.860 119.300 -0.021 0.000 2.413 286 C HA -0.209 4.251 4.460 -0.000 0.000 0.277 286 C C 2.871 177.864 174.990 0.004 0.000 1.265 286 C CA 1.146 60.170 59.018 0.010 0.000 1.752 286 C CB -1.040 26.698 27.740 -0.003 0.000 1.998 286 C HN 0.599 nan 8.230 nan 0.000 0.489 287 Q N -0.092 119.704 119.800 -0.007 0.000 2.050 287 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 287 Q C 2.392 178.398 176.000 0.009 0.000 0.980 287 Q CA 1.574 57.376 55.803 -0.001 0.000 0.840 287 Q CB -0.246 28.490 28.738 -0.003 0.000 0.898 287 Q HN 0.731 nan 8.270 nan 0.000 0.424 288 Q N 0.220 120.031 119.800 0.019 0.000 2.061 288 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 288 Q C 2.148 178.162 176.000 0.025 0.000 0.984 288 Q CA 1.319 57.138 55.803 0.027 0.000 0.846 288 Q CB -0.207 28.558 28.738 0.044 0.000 0.902 288 Q HN 0.423 nan 8.270 nan 0.000 0.421 289 I N 0.662 121.249 120.570 0.029 0.000 2.142 289 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 289 I C 2.505 178.630 176.117 0.014 0.000 1.078 289 I CA 1.032 62.347 61.300 0.025 0.000 1.343 289 I CB -0.522 37.496 38.000 0.031 0.000 1.046 289 I HN 0.158 nan 8.210 nan 0.000 0.405 290 A N 0.842 123.669 122.820 0.011 0.000 1.948 290 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 290 A C 2.160 179.747 177.584 0.005 0.000 1.177 290 A CA 1.856 53.897 52.037 0.005 0.000 0.636 290 A CB -1.396 17.606 19.000 0.002 0.000 0.815 290 A HN 0.513 nan 8.150 nan 0.000 0.449 291 G N -1.776 107.028 108.800 0.006 0.000 3.295 291 G HA2 0.386 4.346 3.960 -0.000 0.000 0.231 291 G HA3 0.386 4.346 3.960 -0.000 0.000 0.231 291 G C 1.102 176.006 174.900 0.006 0.000 1.277 291 G CA 0.439 45.542 45.100 0.005 0.000 1.013 291 G HN 1.624 nan 8.290 nan 0.000 0.509 292 G N -0.205 108.599 108.800 0.007 0.000 2.159 292 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 292 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 292 G C 0.256 175.162 174.900 0.010 0.000 0.977 292 G CA 0.328 45.432 45.100 0.007 0.000 0.652 292 G HN 0.706 nan 8.290 nan 0.000 0.531 293 E N 0.803 121.011 120.200 0.014 0.000 2.220 293 E HA 0.480 4.830 4.350 -0.000 0.000 0.272 293 E C 1.349 177.959 176.600 0.017 0.000 1.099 293 E CA 0.049 56.460 56.400 0.019 0.000 0.907 293 E CB 0.282 29.999 29.700 0.027 0.000 1.022 293 E HN 0.422 nan 8.360 nan 0.000 0.428 294 K N 3.299 123.707 120.400 0.014 0.000 2.352 294 K HA 0.148 4.467 4.320 -0.000 0.000 0.194 294 K C 1.495 178.102 176.600 0.011 0.000 1.038 294 K CA 0.596 56.889 56.287 0.010 0.000 1.023 294 K CB 0.422 32.926 32.500 0.006 0.000 0.840 294 K HN 0.494 nan 8.250 nan 0.000 0.519 295 A N 1.604 124.435 122.820 0.019 0.000 2.019 295 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 295 A C 1.176 178.773 177.584 0.022 0.000 1.164 295 A CA 0.682 52.733 52.037 0.024 0.000 0.644 295 A CB -0.415 18.606 19.000 0.035 0.000 0.805 295 A HN 0.169 nan 8.150 nan 0.000 0.449 296 I N 2.371 122.956 120.570 0.025 0.000 2.372 296 I HA -0.021 4.149 4.170 -0.000 0.000 0.298 296 I C 1.296 177.406 176.117 -0.010 0.000 1.137 296 I CA -0.195 61.119 61.300 0.024 0.000 1.314 296 I CB 0.556 38.586 38.000 0.050 0.000 1.444 296 I HN 0.448 nan 8.210 nan 0.000 0.541 297 I N 2.552 123.093 120.570 -0.047 0.000 3.728 297 I HA 0.398 4.568 4.170 -0.000 0.000 0.307 297 I C 0.590 176.634 176.117 -0.122 0.000 1.276 297 I CA 0.391 61.641 61.300 -0.084 0.000 1.285 297 I CB -0.517 37.416 38.000 -0.112 0.000 1.038 297 I HN 0.463 nan 8.210 nan 0.000 0.445 298 G N 0.870 109.597 108.800 -0.123 0.000 2.523 298 G HA2 0.557 4.516 3.960 -0.000 0.000 0.291 298 G HA3 0.557 4.516 3.960 -0.000 0.000 0.291 298 G C -1.261 173.559 174.900 -0.134 0.000 1.450 298 G CA 0.084 45.087 45.100 -0.161 0.000 0.790 298 G HN 0.406 nan 8.290 nan 0.000 0.496 302 E N 2.914 123.058 120.200 -0.093 0.000 2.052 302 E HA 0.567 4.917 4.350 -0.000 0.000 0.283 302 E C -0.119 176.441 176.600 -0.066 0.000 1.071 302 E CA -0.064 56.267 56.400 -0.115 0.000 0.851 302 E CB 1.474 31.090 29.700 -0.140 0.000 1.066 302 E HN 0.770 nan 8.360 nan 0.000 0.396 303 S N 3.165 118.825 115.700 -0.065 0.000 2.564 303 S HA 0.491 4.961 4.470 -0.000 0.000 0.274 303 S C -0.959 173.661 174.600 0.034 0.000 1.124 303 S CA -0.868 57.357 58.200 0.042 0.000 0.869 303 S CB 2.328 65.604 63.200 0.126 0.000 1.105 303 S HN 0.511 nan 8.310 nan 0.000 0.472 304 H N 0.725 119.853 119.070 0.097 0.000 3.220 304 H HA 0.565 5.121 4.556 -0.000 0.000 0.299 304 H C 0.766 176.324 175.328 0.382 0.000 1.604 304 H CA -0.650 55.447 56.048 0.082 0.000 1.260 304 H CB 1.064 30.777 29.762 -0.080 0.000 1.846 304 H HN 0.612 nan 8.280 nan 0.000 0.632 305 L N 0.001 121.628 121.223 0.673 0.000 2.023 305 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 305 L C 0.466 177.473 176.870 0.228 0.000 1.073 305 L CA 0.979 56.048 54.840 0.383 0.000 0.745 305 L CB 0.003 42.169 42.059 0.178 0.000 0.900 305 L HN 0.053 nan 8.230 nan 0.000 0.435 306 V N 0.525 120.469 119.914 0.050 0.000 2.435 306 V HA 0.118 4.237 4.120 -0.000 0.000 0.290 306 V C 0.068 176.119 176.094 -0.072 0.000 1.030 306 V CA -0.914 61.381 62.300 -0.008 0.000 0.881 306 V CB 1.449 33.230 31.823 -0.069 0.000 0.983 306 V HN 0.329 nan 8.190 nan 0.000 0.445 307 E N 4.016 124.167 120.200 -0.082 0.000 2.416 307 E HA 0.548 4.898 4.350 -0.000 0.000 0.254 307 E C 0.682 177.010 176.600 -0.454 0.000 1.241 307 E CA 0.206 56.446 56.400 -0.266 0.000 0.969 307 E CB 0.368 29.956 29.700 -0.188 0.000 0.999 307 E HN 1.178 nan 8.360 nan 0.000 0.481 308 G N 0.704 108.897 108.800 -1.010 0.000 2.593 308 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.237 308 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.237 308 G C -0.819 173.822 174.900 -0.431 0.000 1.312 308 G CA -0.094 44.510 45.100 -0.826 0.000 0.896 308 G HN 1.351 nan 8.290 nan 0.000 0.574 309 N N -0.507 118.054 118.700 -0.231 0.000 2.859 309 N HA 0.514 5.254 4.740 -0.000 0.000 0.250 309 N C -0.600 174.840 175.510 -0.117 0.000 1.341 309 N CA 0.050 53.002 53.050 -0.165 0.000 0.881 309 N CB 1.249 39.664 38.487 -0.120 0.000 1.516 309 N HN 1.337 nan 8.380 nan 0.000 0.503 310 Q N -0.709 119.013 119.800 -0.130 0.000 2.633 310 Q HA 0.669 5.009 4.340 -0.000 0.000 0.292 310 Q C -1.249 174.687 176.000 -0.107 0.000 1.089 310 Q CA -1.024 54.715 55.803 -0.107 0.000 0.811 310 Q CB 1.604 30.273 28.738 -0.116 0.000 1.472 310 Q HN 0.488 nan 8.270 nan 0.000 0.464 311 S N 0.045 115.693 115.700 -0.086 0.000 2.449 311 S HA 0.239 4.708 4.470 -0.000 0.000 0.310 311 S C 0.188 174.732 174.600 -0.094 0.000 1.096 311 S CA -0.690 57.465 58.200 -0.076 0.000 1.095 311 S CB 1.050 64.226 63.200 -0.040 0.000 1.007 311 S HN 0.642 nan 8.310 nan 0.000 0.474 312 L N 4.970 126.121 121.223 -0.120 0.000 2.093 312 L HA 0.202 4.542 4.340 -0.000 0.000 0.208 312 L C 1.057 177.882 176.870 -0.075 0.000 1.085 312 L CA 1.838 56.595 54.840 -0.138 0.000 0.755 312 L CB -0.513 41.427 42.059 -0.199 0.000 0.904 312 L HN 0.772 nan 8.230 nan 0.000 0.435 313 E N -0.683 119.491 120.200 -0.043 0.000 2.222 313 E HA 0.047 4.396 4.350 -0.000 0.000 0.312 313 E C 0.868 177.457 176.600 -0.019 0.000 1.263 313 E CA 0.510 56.899 56.400 -0.018 0.000 1.356 313 E CB -0.223 29.479 29.700 0.004 0.000 1.180 313 E HN 0.568 nan 8.360 nan 0.000 0.494 314 S N -0.692 114.992 115.700 -0.026 0.000 2.918 314 S HA 0.305 4.775 4.470 -0.000 0.000 0.264 314 S C 1.530 176.120 174.600 -0.018 0.000 1.078 314 S CA 0.246 58.434 58.200 -0.021 0.000 0.918 314 S CB 0.812 63.996 63.200 -0.027 0.000 0.882 314 S HN 0.475 nan 8.310 nan 0.000 0.466 315 G N 1.059 109.845 108.800 -0.022 0.000 2.313 315 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 315 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 315 G C -0.126 174.762 174.900 -0.019 0.000 1.023 315 G CA 0.192 45.281 45.100 -0.018 0.000 0.626 315 G HN 0.691 nan 8.290 nan 0.000 0.503 316 E N 2.307 122.495 120.200 -0.020 0.000 2.266 316 E HA 0.613 4.963 4.350 -0.000 0.000 0.277 316 E C -1.753 174.833 176.600 -0.023 0.000 1.018 316 E CA -1.666 54.723 56.400 -0.018 0.000 0.840 316 E CB 0.725 30.416 29.700 -0.016 0.000 1.082 316 E HN 0.260 nan 8.360 nan 0.000 0.395 317 P HA -0.101 nan 4.420 nan 0.000 0.272 317 P C -0.803 176.485 177.300 -0.021 0.000 1.210 317 P CA 0.515 63.605 63.100 -0.016 0.000 0.789 317 P CB 0.333 32.028 31.700 -0.008 0.000 0.849 318 L N 0.338 121.552 121.223 -0.016 0.000 2.360 318 L HA 0.567 4.907 4.340 -0.000 0.000 0.271 318 L C 0.675 177.548 176.870 0.005 0.000 1.057 318 L CA -1.155 53.673 54.840 -0.021 0.000 0.803 318 L CB 1.166 43.215 42.059 -0.016 0.000 1.207 318 L HN 0.392 nan 8.230 nan 0.000 0.445 319 A N 1.553 124.366 122.820 -0.013 0.000 2.351 319 A HA 0.239 4.559 4.320 -0.000 0.000 0.257 319 A C -0.918 176.682 177.584 0.026 0.000 1.087 319 A CA -0.124 51.916 52.037 0.005 0.000 0.798 319 A CB 0.196 19.175 19.000 -0.033 0.000 1.033 319 A HN 0.573 nan 8.150 nan 0.000 0.488 320 Y N 1.122 121.390 120.300 -0.054 0.000 2.346 320 Y HA 0.406 4.956 4.550 -0.000 0.000 0.330 320 Y C 1.256 177.092 175.900 -0.106 0.000 1.178 320 Y CA 0.511 58.574 58.100 -0.061 0.000 1.331 320 Y CB 0.604 39.036 38.460 -0.046 0.000 1.253 320 Y HN 1.455 nan 8.280 nan 0.000 0.529 321 G N 4.765 112.974 108.800 -0.986 0.000 2.366 321 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.299 321 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.299 321 G C -0.249 174.116 174.900 -0.892 0.000 1.020 321 G CA 0.670 45.232 45.100 -0.897 0.000 1.026 321 G HN 0.747 nan 8.290 nan 0.000 0.512 322 K N 0.157 120.125 120.400 -0.721 0.000 2.637 322 K HA 0.520 4.840 4.320 -0.000 0.000 0.248 322 K C 0.560 176.945 176.600 -0.357 0.000 0.971 322 K CA -0.212 55.776 56.287 -0.498 0.000 0.858 322 K CB 1.125 33.469 32.500 -0.260 0.000 1.170 322 K HN 0.310 nan 8.250 nan 0.000 0.443 323 S N 3.452 119.001 115.700 -0.251 0.000 2.553 323 S HA -0.055 4.415 4.470 -0.000 0.000 0.293 323 S C 1.029 175.476 174.600 -0.256 0.000 1.296 323 S CA 0.100 58.230 58.200 -0.115 0.000 1.046 323 S CB 0.064 63.244 63.200 -0.034 0.000 0.810 323 S HN 0.610 nan 8.310 nan 0.000 0.505 324 I N 1.240 121.607 120.570 -0.339 0.000 4.009 324 I HA 0.287 4.457 4.170 -0.000 0.000 0.331 324 I C 0.606 176.645 176.117 -0.131 0.000 1.462 324 I CA -0.338 60.761 61.300 -0.336 0.000 1.117 324 I CB -0.109 37.523 38.000 -0.614 0.000 1.091 324 I HN 0.647 nan 8.210 nan 0.000 0.410 325 T N -2.677 111.846 114.554 -0.051 0.000 1.559 325 T HA 0.325 4.674 4.350 -0.000 0.000 0.177 325 T C 0.027 174.731 174.700 0.006 0.000 0.688 325 T CA -0.266 61.853 62.100 0.033 0.000 1.094 325 T CB -0.156 68.776 68.868 0.107 0.000 3.358 325 T HN -0.019 nan 8.240 nan 0.000 0.413 326 D N 1.949 122.355 120.400 0.011 0.000 2.362 326 D HA 0.560 5.200 4.640 -0.000 0.000 0.242 326 D C 0.040 176.310 176.300 -0.050 0.000 1.132 326 D CA -0.038 53.950 54.000 -0.020 0.000 0.907 326 D CB 0.901 41.662 40.800 -0.064 0.000 1.195 326 D HN 0.785 nan 8.370 nan 0.000 0.429 327 A N 1.202 124.004 122.820 -0.030 0.000 2.440 327 A HA 0.406 4.726 4.320 -0.000 0.000 0.251 327 A C -0.149 177.372 177.584 -0.106 0.000 1.089 327 A CA -0.319 51.670 52.037 -0.081 0.000 0.779 327 A CB 0.168 19.236 19.000 0.113 0.000 1.022 327 A HN 0.625 nan 8.150 nan 0.000 0.492 328 C N 1.892 121.030 119.300 -0.270 0.000 2.614 328 C HA 0.643 5.103 4.460 -0.000 0.000 0.320 328 C C 0.471 175.297 174.990 -0.273 0.000 1.200 328 C CA -0.748 58.172 59.018 -0.163 0.000 1.700 328 C CB 0.835 28.526 27.740 -0.081 0.000 2.275 328 C HN 0.864 nan 8.230 nan 0.000 0.492 329 I N 1.231 121.800 120.570 -0.002 0.000 2.696 329 I HA 0.580 4.750 4.170 -0.000 0.000 0.284 329 I C 0.774 176.911 176.117 0.033 0.000 1.129 329 I CA 0.275 61.631 61.300 0.092 0.000 1.410 329 I CB 0.071 38.166 38.000 0.158 0.000 1.399 329 I HN 0.766 nan 8.210 nan 0.000 0.579 330 G N 4.091 112.918 108.800 0.046 0.000 2.647 330 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.271 330 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.271 330 G C 0.238 175.236 174.900 0.162 0.000 1.300 330 G CA -0.469 44.692 45.100 0.101 0.000 0.997 330 G HN 1.068 nan 8.290 nan 0.000 0.533 331 W N 0.405 121.746 121.300 0.069 0.000 2.418 331 W HA -0.091 4.569 4.660 -0.000 0.000 0.292 331 W C 2.281 178.815 176.519 0.025 0.000 1.213 331 W CA 1.542 58.918 57.345 0.051 0.000 1.283 331 W CB 0.171 29.650 29.460 0.031 0.000 1.119 331 W HN 0.813 nan 8.180 nan 0.000 0.542 332 E N 0.691 120.883 120.200 -0.014 0.000 2.033 332 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 332 E C 1.438 177.930 176.600 -0.182 0.000 1.011 332 E CA 1.817 58.165 56.400 -0.086 0.000 0.815 332 E CB -1.372 28.344 29.700 0.027 0.000 0.755 332 E HN 0.259 nan 8.360 nan 0.000 0.451 333 D N 0.847 121.186 120.400 -0.101 0.000 2.149 333 D HA -0.105 4.534 4.640 -0.000 0.000 0.198 333 D C 1.982 178.176 176.300 -0.177 0.000 0.990 333 D CA 1.928 55.874 54.000 -0.089 0.000 0.839 333 D CB -0.310 40.490 40.800 -0.001 0.000 0.948 333 D HN 0.276 nan 8.370 nan 0.000 0.460 334 T N 1.173 115.553 114.554 -0.290 0.000 2.622 334 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 334 T C 1.602 175.989 174.700 -0.522 0.000 1.047 334 T CA 1.473 63.327 62.100 -0.411 0.000 1.159 334 T CB -0.393 68.120 68.868 -0.591 0.000 0.863 334 T HN 0.213 nan 8.240 nan 0.000 0.422 335 D N 1.233 121.172 120.400 -0.768 0.000 2.133 335 D HA -0.146 4.493 4.640 -0.000 0.000 0.195 335 D C 2.250 178.387 176.300 -0.271 0.000 0.997 335 D CA 1.480 55.157 54.000 -0.538 0.000 0.840 335 D CB -0.137 40.380 40.800 -0.471 0.000 0.947 335 D HN 0.379 nan 8.370 nan 0.000 0.452 336 A N 1.574 124.261 122.820 -0.221 0.000 1.835 336 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 336 A C 2.596 180.119 177.584 -0.102 0.000 1.199 336 A CA 1.522 53.483 52.037 -0.126 0.000 0.615 336 A CB -1.275 17.668 19.000 -0.095 0.000 0.838 336 A HN 0.406 nan 8.150 nan 0.000 0.444 337 L N -0.448 120.716 121.223 -0.099 0.000 2.051 337 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 337 L C 2.414 179.251 176.870 -0.054 0.000 1.076 337 L CA 1.733 56.544 54.840 -0.048 0.000 0.758 337 L CB -0.248 41.798 42.059 -0.021 0.000 0.890 337 L HN 0.470 nan 8.230 nan 0.000 0.433 338 L N -0.630 120.526 121.223 -0.112 0.000 2.046 338 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 338 L C 2.845 179.673 176.870 -0.070 0.000 1.077 338 L CA 1.423 56.202 54.840 -0.103 0.000 0.747 338 L CB -0.434 41.538 42.059 -0.145 0.000 0.896 338 L HN 0.266 nan 8.230 nan 0.000 0.432 339 R N -0.556 119.901 120.500 -0.073 0.000 2.092 339 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 339 R C 2.310 178.591 176.300 -0.033 0.000 1.119 339 R CA 1.140 57.210 56.100 -0.049 0.000 0.970 339 R CB -0.267 30.003 30.300 -0.050 0.000 0.864 339 R HN 0.466 nan 8.270 nan 0.000 0.440 340 Q N 0.649 120.431 119.800 -0.030 0.000 2.030 340 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 340 Q C 2.269 178.266 176.000 -0.004 0.000 0.986 340 Q CA 1.545 57.339 55.803 -0.015 0.000 0.843 340 Q CB -0.249 28.484 28.738 -0.009 0.000 0.904 340 Q HN 0.333 nan 8.270 nan 0.000 0.420 341 L N 0.235 121.461 121.223 0.005 0.000 2.043 341 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 341 L C 2.552 179.418 176.870 -0.006 0.000 1.075 341 L CA 1.055 55.903 54.840 0.013 0.000 0.752 341 L CB -0.711 41.351 42.059 0.005 0.000 0.891 341 L HN 0.252 nan 8.230 nan 0.000 0.432 342 A N 0.417 123.226 122.820 -0.018 0.000 1.865 342 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 342 A C 2.105 179.682 177.584 -0.013 0.000 1.191 342 A CA 2.173 54.198 52.037 -0.019 0.000 0.623 342 A CB -0.645 18.341 19.000 -0.023 0.000 0.826 342 A HN 0.482 nan 8.150 nan 0.000 0.444 343 N N 0.367 119.060 118.700 -0.012 0.000 2.084 343 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 343 N C 1.938 177.445 175.510 -0.005 0.000 1.030 343 N CA 1.565 54.610 53.050 -0.009 0.000 0.849 343 N CB -0.678 37.803 38.487 -0.010 0.000 1.012 343 N HN 0.474 nan 8.380 nan 0.000 0.423 344 A N 0.980 123.798 122.820 -0.002 0.000 1.940 344 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 344 A C 2.510 180.095 177.584 0.003 0.000 1.176 344 A CA 1.331 53.370 52.037 0.003 0.000 0.631 344 A CB -0.707 18.301 19.000 0.012 0.000 0.814 344 A HN 0.132 nan 8.150 nan 0.000 0.446 345 V N -0.231 119.683 119.914 -0.001 0.000 2.453 345 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 345 V C 2.394 178.485 176.094 -0.005 0.000 1.048 345 V CA 2.144 64.442 62.300 -0.004 0.000 1.049 345 V CB -0.562 31.256 31.823 -0.010 0.000 0.672 345 V HN 0.543 nan 8.190 nan 0.000 0.457 346 K N 0.356 120.752 120.400 -0.005 0.000 2.026 346 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 346 K C 2.354 178.952 176.600 -0.004 0.000 1.048 346 K CA 1.491 57.775 56.287 -0.005 0.000 0.929 346 K CB -0.458 32.038 32.500 -0.006 0.000 0.713 346 K HN 0.456 nan 8.250 nan 0.000 0.439 347 A N 1.924 124.743 122.820 -0.003 0.000 1.849 347 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 347 A C 2.104 179.688 177.584 -0.001 0.000 1.202 347 A CA 1.792 53.828 52.037 -0.002 0.000 0.629 347 A CB -0.732 18.268 19.000 -0.001 0.000 0.834 347 A HN 0.261 nan 8.150 nan 0.000 0.447 348 R N -0.427 120.073 120.500 0.001 0.000 2.226 348 R HA -0.193 4.147 4.340 -0.000 0.000 0.246 348 R C 2.256 178.556 176.300 -0.000 0.000 1.161 348 R CA 1.791 57.892 56.100 0.001 0.000 0.997 348 R CB -0.235 30.066 30.300 0.003 0.000 0.870 348 R HN 0.673 nan 8.270 nan 0.000 0.465 349 R N -0.421 120.078 120.500 -0.002 0.000 1.950 349 R HA 0.063 4.403 4.340 -0.000 0.000 0.197 349 R C 0.942 177.241 176.300 -0.002 0.000 1.471 349 R CA 0.710 56.809 56.100 -0.002 0.000 1.156 349 R CB -0.700 29.598 30.300 -0.004 0.000 0.905 349 R HN 0.183 nan 8.270 nan 0.000 0.489 350 G N 0.000 108.799 108.800 -0.002 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 45.099 45.100 -0.002 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925