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 1pwh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAQESLHVK TPLRDSMALS KVAGTSVFLK MDSSQPSGSF KIRGIGHLCK DATA SEQUENCE MKAKQGCKHF VCSSAGNAGM ATAYAARRLG LPATIVVPST TPALTIERLK DATA SEQUENCE NEGATVEVVG EMLDEAIQLA KALEKNNPGW VYISPFDDPL IWEGHTSLVK DATA SEQUENCE ELKETLSAKP GAIVLSVGGG GLLCGVVQGL REVGWEDVPI IAMETFGAHS DATA SEQUENCE FHAAVKEGKL VTLPKITSVA KALGVNTVGA QTLKLFYEHP IFSEVISDQE DATA SEQUENCE AVTAIEKFVD DEKILVEPAC GAALAAVYSG VVCRLQAEAR LQTPLASLVV DATA SEQUENCE IVCGGSNISL AQLQALKAQL GLNELLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 A N -0.326 122.494 122.820 -0.000 0.000 2.486 2 A HA 0.928 5.248 4.320 -0.000 0.000 0.289 2 A C 1.028 178.608 177.584 -0.007 0.000 1.176 2 A CA 0.166 52.201 52.037 -0.004 0.000 0.757 2 A CB 0.442 19.440 19.000 -0.004 0.000 1.337 2 A HN 0.648 nan 8.150 nan 0.000 0.423 3 A N -0.582 122.232 122.820 -0.009 0.000 2.054 3 A HA -0.170 4.150 4.320 -0.000 0.000 0.223 3 A C 1.153 178.728 177.584 -0.015 0.000 1.169 3 A CA 2.171 54.200 52.037 -0.013 0.000 0.655 3 A CB -0.605 18.389 19.000 -0.011 0.000 0.812 3 A HN 0.729 nan 8.150 nan 0.000 0.462 4 Q N -0.532 119.261 119.800 -0.012 0.000 2.380 4 Q HA 0.246 4.586 4.340 -0.000 0.000 0.254 4 Q C 0.811 176.806 176.000 -0.008 0.000 0.927 4 Q CA 0.590 56.386 55.803 -0.013 0.000 0.950 4 Q CB 0.158 28.888 28.738 -0.013 0.000 1.206 4 Q HN 0.698 nan 8.270 nan 0.000 0.414 5 E N -0.945 119.251 120.200 -0.007 0.000 2.288 5 E HA 0.248 4.598 4.350 -0.000 0.000 0.200 5 E C -0.329 176.281 176.600 0.016 0.000 0.880 5 E CA 0.311 56.714 56.400 0.006 0.000 0.971 5 E CB 0.844 30.548 29.700 0.007 0.000 0.954 5 E HN 0.073 nan 8.360 nan 0.000 0.489 6 S N -0.366 115.322 115.700 -0.020 0.000 2.547 6 S HA 0.384 4.854 4.470 -0.000 0.000 0.281 6 S C 0.412 174.982 174.600 -0.051 0.000 1.118 6 S CA -0.570 57.611 58.200 -0.032 0.000 0.947 6 S CB 1.377 64.478 63.200 -0.164 0.000 1.053 6 S HN 0.127 nan 8.310 nan 0.000 0.482 7 L N 2.229 123.481 121.223 0.048 0.000 2.270 7 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 7 L C 1.351 178.312 176.870 0.151 0.000 1.104 7 L CA 0.650 55.559 54.840 0.115 0.000 0.804 7 L CB -0.258 41.886 42.059 0.141 0.000 0.937 7 L HN 0.726 nan 8.230 nan 0.000 0.450 8 H N -0.178 118.950 119.070 0.098 0.000 2.509 8 H HA 0.525 5.081 4.556 -0.000 0.000 0.359 8 H C -0.434 174.925 175.328 0.052 0.000 1.253 8 H CA -0.500 55.587 56.048 0.065 0.000 1.373 8 H CB 1.433 31.234 29.762 0.064 0.000 1.555 8 H HN -0.108 nan 8.280 nan 0.000 0.586 9 V N -1.622 118.312 119.914 0.034 0.000 3.074 9 V HA 0.453 4.573 4.120 -0.000 0.000 0.314 9 V C -0.410 175.750 176.094 0.109 0.000 1.117 9 V CA -1.395 60.892 62.300 -0.022 0.000 1.014 9 V CB 1.887 33.706 31.823 -0.007 0.000 1.057 9 V HN 0.745 nan 8.190 nan 0.000 0.438 10 K N 2.707 123.146 120.400 0.066 0.000 2.349 10 K HA 0.424 4.744 4.320 -0.000 0.000 0.288 10 K C 0.257 176.897 176.600 0.066 0.000 1.058 10 K CA 0.125 56.466 56.287 0.091 0.000 0.953 10 K CB 0.817 33.352 32.500 0.059 0.000 0.997 10 K HN 1.017 nan 8.250 nan 0.000 0.477 11 T N 0.869 115.469 114.554 0.076 0.000 2.934 11 T HA 0.394 4.743 4.350 -0.000 0.000 0.283 11 T C -2.403 172.324 174.700 0.045 0.000 1.005 11 T CA -2.344 59.791 62.100 0.057 0.000 1.041 11 T CB 1.234 70.142 68.868 0.067 0.000 1.042 11 T HN 0.185 nan 8.240 nan 0.000 0.505 12 P HA 0.281 nan 4.420 nan 0.000 0.269 12 P C -1.005 176.309 177.300 0.023 0.000 1.215 12 P CA -0.573 62.538 63.100 0.018 0.000 0.780 12 P CB 0.281 31.987 31.700 0.009 0.000 0.898 13 L N 2.977 124.198 121.223 -0.003 0.000 2.387 13 L HA 0.363 4.703 4.340 -0.000 0.000 0.259 13 L C 0.135 176.949 176.870 -0.094 0.000 1.050 13 L CA -0.535 54.301 54.840 -0.007 0.000 0.922 13 L CB -0.023 42.041 42.059 0.008 0.000 1.280 13 L HN 0.194 nan 8.230 nan 0.000 0.449 14 R N 1.897 122.367 120.500 -0.050 0.000 2.490 14 R HA 0.193 4.533 4.340 -0.000 0.000 0.280 14 R C -0.623 175.601 176.300 -0.127 0.000 1.077 14 R CA -0.388 55.662 56.100 -0.083 0.000 1.065 14 R CB 0.706 30.999 30.300 -0.013 0.000 1.003 14 R HN 0.556 nan 8.270 nan 0.000 0.470 15 D N 2.130 122.409 120.400 -0.201 0.000 2.347 15 D HA 0.036 4.676 4.640 -0.000 0.000 0.235 15 D C -1.169 175.144 176.300 0.022 0.000 1.149 15 D CA 0.181 54.091 54.000 -0.150 0.000 0.850 15 D CB 1.259 41.919 40.800 -0.233 0.000 1.061 15 D HN 0.390 nan 8.370 nan 0.000 0.487 16 S N 4.118 119.887 115.700 0.115 0.000 2.410 16 S HA 0.184 4.654 4.470 -0.000 0.000 0.304 16 S C 1.194 175.838 174.600 0.074 0.000 1.095 16 S CA -0.682 57.566 58.200 0.080 0.000 1.089 16 S CB 0.484 63.744 63.200 0.100 0.000 0.968 16 S HN 0.439 nan 8.310 nan 0.000 0.480 17 M N 5.017 124.644 119.600 0.045 0.000 2.254 17 M HA 0.158 4.638 4.480 -0.000 0.000 0.265 17 M C 2.098 178.420 176.300 0.036 0.000 1.066 17 M CA 1.391 56.714 55.300 0.039 0.000 1.123 17 M CB -1.192 31.422 32.600 0.023 0.000 1.388 17 M HN 0.814 nan 8.290 nan 0.000 0.425 18 A N -0.369 122.474 122.820 0.038 0.000 1.845 18 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 18 A C 1.993 179.613 177.584 0.061 0.000 1.195 18 A CA 1.588 53.657 52.037 0.053 0.000 0.616 18 A CB -0.949 18.087 19.000 0.061 0.000 0.832 18 A HN 0.401 nan 8.150 nan 0.000 0.443 19 L N 0.041 121.292 121.223 0.047 0.000 2.217 19 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 19 L C 2.637 179.491 176.870 -0.026 0.000 1.107 19 L CA 1.627 56.455 54.840 -0.021 0.000 0.783 19 L CB -0.426 41.595 42.059 -0.063 0.000 0.919 19 L HN 0.269 nan 8.230 nan 0.000 0.442 20 S N -0.818 114.887 115.700 0.008 0.000 2.402 20 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 20 S C 2.009 176.607 174.600 -0.004 0.000 1.021 20 S CA 0.996 59.197 58.200 0.001 0.000 0.974 20 S CB -0.095 63.123 63.200 0.030 0.000 0.800 20 S HN 0.366 nan 8.310 nan 0.000 0.484 21 K N 1.007 121.414 120.400 0.011 0.000 2.062 21 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 21 K C 1.875 178.482 176.600 0.011 0.000 1.051 21 K CA 1.056 57.351 56.287 0.013 0.000 0.941 21 K CB -0.122 32.393 32.500 0.025 0.000 0.719 21 K HN 0.155 nan 8.250 nan 0.000 0.440 22 V N 0.990 120.915 119.914 0.018 0.000 2.427 22 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 22 V C 2.216 178.301 176.094 -0.014 0.000 1.051 22 V CA 1.942 64.255 62.300 0.022 0.000 1.048 22 V CB -0.372 31.484 31.823 0.055 0.000 0.666 22 V HN 0.426 nan 8.190 nan 0.000 0.456 23 A N -0.674 122.120 122.820 -0.043 0.000 2.123 23 A HA 0.349 4.669 4.320 -0.000 0.000 0.214 23 A C 2.107 179.659 177.584 -0.053 0.000 1.152 23 A CA 1.127 53.127 52.037 -0.062 0.000 0.728 23 A CB -0.451 18.495 19.000 -0.089 0.000 0.814 23 A HN 1.168 nan 8.150 nan 0.000 0.464 24 G N -1.437 107.341 108.800 -0.038 0.000 2.168 24 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.263 24 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.263 24 G C 0.439 175.312 174.900 -0.045 0.000 0.977 24 G CA 1.377 46.456 45.100 -0.035 0.000 0.659 24 G HN 1.790 nan 8.290 nan 0.000 0.533 25 T N -1.932 112.588 114.554 -0.057 0.000 2.853 25 T HA 0.612 4.962 4.350 -0.000 0.000 0.311 25 T C 0.072 174.722 174.700 -0.083 0.000 1.307 25 T CA 0.875 62.931 62.100 -0.074 0.000 1.019 25 T CB 1.359 70.170 68.868 -0.095 0.000 1.264 25 T HN 1.296 nan 8.240 nan 0.000 0.497 26 S N 1.580 117.219 115.700 -0.103 0.000 2.575 26 S HA 0.384 4.854 4.470 -0.000 0.000 0.295 26 S C -0.290 174.192 174.600 -0.195 0.000 1.267 26 S CA -0.212 57.916 58.200 -0.119 0.000 1.074 26 S CB -0.693 62.402 63.200 -0.175 0.000 0.829 26 S HN 0.655 nan 8.310 nan 0.000 0.497 27 V N 7.520 127.403 119.914 -0.052 0.000 2.483 27 V HA 0.492 4.612 4.120 -0.000 0.000 0.297 27 V C -0.410 175.855 176.094 0.285 0.000 1.027 27 V CA -0.681 61.610 62.300 -0.015 0.000 0.855 27 V CB 1.185 33.003 31.823 -0.009 0.000 0.995 27 V HN 0.859 nan 8.190 nan 0.000 0.424 28 F N 4.535 124.475 119.950 -0.017 0.000 2.458 28 F HA 0.666 5.193 4.527 -0.000 0.000 0.330 28 F C -0.163 175.645 175.800 0.013 0.000 1.082 28 F CA -1.151 56.851 58.000 0.003 0.000 0.995 28 F CB 2.022 41.024 39.000 0.003 0.000 1.170 28 F HN 0.200 nan 8.300 nan 0.000 0.478 29 L N 2.633 123.986 121.223 0.217 0.000 2.333 29 L HA 0.410 4.750 4.340 -0.000 0.000 0.280 29 L C -0.574 176.367 176.870 0.119 0.000 1.004 29 L CA -1.029 53.903 54.840 0.154 0.000 0.820 29 L CB 1.917 44.095 42.059 0.198 0.000 1.247 29 L HN 0.384 nan 8.230 nan 0.000 0.416 30 K N 4.054 124.509 120.400 0.092 0.000 2.257 30 K HA 0.315 4.635 4.320 -0.000 0.000 0.270 30 K C -0.031 176.612 176.600 0.073 0.000 1.098 30 K CA -0.326 56.006 56.287 0.075 0.000 0.943 30 K CB 0.470 33.005 32.500 0.057 0.000 1.316 30 K HN 0.399 nan 8.250 nan 0.000 0.447 31 M N 3.452 123.102 119.600 0.083 0.000 3.698 31 M HA -0.011 4.469 4.480 -0.000 0.000 0.183 31 M C -0.215 176.134 176.300 0.082 0.000 1.633 31 M CA 0.377 55.733 55.300 0.094 0.000 1.740 31 M CB -0.977 31.672 32.600 0.082 0.000 1.191 31 M HN 0.434 nan 8.290 nan 0.000 0.535 32 D N 0.123 120.572 120.400 0.083 0.000 2.378 32 D HA -0.038 4.602 4.640 -0.000 0.000 0.227 32 D C 1.669 178.024 176.300 0.092 0.000 1.012 32 D CA 0.505 54.563 54.000 0.097 0.000 0.905 32 D CB 0.280 41.160 40.800 0.133 0.000 0.895 32 D HN 0.498 nan 8.370 nan 0.000 0.532 33 S N -1.569 114.184 115.700 0.089 0.000 2.515 33 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 33 S C 1.795 176.424 174.600 0.049 0.000 0.987 33 S CA 0.253 58.500 58.200 0.079 0.000 0.936 33 S CB 0.140 63.406 63.200 0.110 0.000 0.766 33 S HN -0.060 nan 8.310 nan 0.000 0.528 34 S N 1.257 116.984 115.700 0.046 0.000 2.558 34 S HA 0.180 4.649 4.470 -0.000 0.000 0.217 34 S C 0.780 175.378 174.600 -0.003 0.000 0.975 34 S CA -0.135 58.078 58.200 0.022 0.000 0.912 34 S CB -0.105 63.113 63.200 0.029 0.000 0.776 34 S HN 0.511 nan 8.310 nan 0.000 0.526 35 Q N 1.284 121.084 119.800 -0.000 0.000 2.524 35 Q HA 0.093 4.433 4.340 -0.000 0.000 0.246 35 Q C -1.569 174.356 176.000 -0.125 0.000 1.063 35 Q CA -1.083 54.701 55.803 -0.031 0.000 0.945 35 Q CB -0.421 28.314 28.738 -0.006 0.000 1.292 35 Q HN 0.057 nan 8.270 nan 0.000 0.518 36 P HA -0.173 nan 4.420 nan 0.000 0.215 36 P C 1.144 178.107 177.300 -0.562 0.000 1.157 36 P CA 2.005 64.800 63.100 -0.509 0.000 0.874 36 P CB 0.130 31.309 31.700 -0.868 0.000 0.790 37 S N -2.686 112.747 115.700 -0.446 0.000 2.593 37 S HA 0.299 4.769 4.470 -0.000 0.000 0.217 37 S C 1.564 176.082 174.600 -0.137 0.000 0.966 37 S CA 0.518 58.559 58.200 -0.264 0.000 0.914 37 S CB -0.724 62.382 63.200 -0.157 0.000 0.776 37 S HN 0.308 nan 8.310 nan 0.000 0.523 38 G N 0.530 109.260 108.800 -0.116 0.000 2.179 38 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 38 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 38 G C 0.086 174.975 174.900 -0.018 0.000 0.990 38 G CA 0.115 45.184 45.100 -0.051 0.000 0.646 38 G HN 1.651 nan 8.290 nan 0.000 0.517 39 S N -1.063 114.614 115.700 -0.037 0.000 2.625 39 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 39 S C 0.727 175.313 174.600 -0.023 0.000 1.161 39 S CA -0.033 58.169 58.200 0.004 0.000 0.820 39 S CB 0.679 63.854 63.200 -0.042 0.000 1.137 39 S HN 1.361 nan 8.310 nan 0.000 0.470 40 F N 0.749 120.675 119.950 -0.039 0.000 2.307 40 F HA 0.164 4.691 4.527 -0.000 0.000 0.301 40 F C 1.891 177.674 175.800 -0.027 0.000 1.076 40 F CA 0.740 58.705 58.000 -0.058 0.000 1.383 40 F CB -0.518 38.405 39.000 -0.128 0.000 1.055 40 F HN 0.390 nan 8.300 nan 0.000 0.526 41 K N 1.209 120.998 120.400 -1.018 0.000 2.189 41 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 41 K C 2.006 178.490 176.600 -0.194 0.000 1.046 41 K CA 1.520 57.392 56.287 -0.692 0.000 0.928 41 K CB -0.968 31.229 32.500 -0.506 0.000 0.720 41 K HN 0.455 nan 8.250 nan 0.000 0.458 42 I N 1.442 121.945 120.570 -0.112 0.000 2.567 42 I HA -0.233 3.937 4.170 -0.000 0.000 0.257 42 I C 2.070 178.236 176.117 0.081 0.000 1.184 42 I CA 1.114 62.419 61.300 0.009 0.000 1.451 42 I CB -0.076 37.942 38.000 0.029 0.000 1.089 42 I HN 0.077 nan 8.210 nan 0.000 0.441 43 R N -0.169 120.371 120.500 0.067 0.000 2.082 43 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 43 R C 2.310 178.633 176.300 0.038 0.000 1.140 43 R CA 1.652 57.733 56.100 -0.032 0.000 0.920 43 R CB -1.310 28.984 30.300 -0.011 0.000 0.828 43 R HN 0.472 nan 8.270 nan 0.000 0.430 44 G N 1.034 109.902 108.800 0.113 0.000 2.394 44 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.215 44 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.215 44 G C 1.406 176.221 174.900 -0.142 0.000 1.165 44 G CA 0.266 45.194 45.100 -0.287 0.000 0.784 44 G HN 0.060 nan 8.290 nan 0.000 0.535 45 I N 1.967 122.489 120.570 -0.081 0.000 2.315 45 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 45 I C 2.980 179.039 176.117 -0.096 0.000 1.117 45 I CA 1.338 62.575 61.300 -0.105 0.000 1.404 45 I CB -1.449 36.487 38.000 -0.106 0.000 1.071 45 I HN 0.233 nan 8.210 nan 0.000 0.419 46 G N -0.566 108.222 108.800 -0.021 0.000 2.443 46 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 46 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 46 G C 1.680 176.592 174.900 0.021 0.000 1.131 46 G CA 0.479 45.580 45.100 0.002 0.000 0.775 46 G HN 0.438 nan 8.290 nan 0.000 0.547 47 H N -0.039 119.006 119.070 -0.041 0.000 2.363 47 H HA 0.151 4.707 4.556 -0.000 0.000 0.301 47 H C 2.404 177.690 175.328 -0.070 0.000 1.074 47 H CA 0.818 56.843 56.048 -0.038 0.000 1.354 47 H CB 0.053 29.788 29.762 -0.044 0.000 1.397 47 H HN 0.273 nan 8.280 nan 0.000 0.516 48 L N 0.170 121.336 121.223 -0.094 0.000 2.017 48 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 48 L C 2.663 179.460 176.870 -0.121 0.000 1.073 48 L CA 1.436 56.192 54.840 -0.141 0.000 0.745 48 L CB -0.459 41.513 42.059 -0.145 0.000 0.894 48 L HN 0.396 nan 8.230 nan 0.000 0.432 49 C N -0.180 119.026 119.300 -0.157 0.000 2.436 49 C HA -0.183 4.276 4.460 -0.000 0.000 0.277 49 C C 2.731 177.713 174.990 -0.013 0.000 1.241 49 C CA 1.164 60.077 59.018 -0.175 0.000 1.721 49 C CB -0.705 26.657 27.740 -0.631 0.000 2.043 49 C HN 0.491 nan 8.230 nan 0.000 0.472 50 K N 0.584 120.929 120.400 -0.092 0.000 2.113 50 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 50 K C 1.895 178.450 176.600 -0.075 0.000 1.047 50 K CA 1.802 58.051 56.287 -0.063 0.000 0.928 50 K CB -0.410 32.043 32.500 -0.078 0.000 0.716 50 K HN 0.358 nan 8.250 nan 0.000 0.446 51 M N 0.150 119.656 119.600 -0.158 0.000 2.098 51 M HA -0.032 4.448 4.480 -0.000 0.000 0.262 51 M C 1.721 177.986 176.300 -0.059 0.000 1.072 51 M CA 1.669 56.875 55.300 -0.157 0.000 1.133 51 M CB -0.115 32.330 32.600 -0.259 0.000 1.344 51 M HN -0.083 nan 8.290 nan 0.000 0.414 52 K N -0.021 120.376 120.400 -0.006 0.000 2.209 52 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 52 K C 1.789 178.402 176.600 0.021 0.000 1.048 52 K CA 1.401 57.708 56.287 0.034 0.000 0.940 52 K CB -0.608 31.962 32.500 0.117 0.000 0.729 52 K HN 0.439 nan 8.250 nan 0.000 0.451 53 A N 0.642 123.513 122.820 0.085 0.000 1.929 53 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 53 A C 1.610 179.188 177.584 -0.011 0.000 1.176 53 A CA 1.212 53.275 52.037 0.043 0.000 0.628 53 A CB -0.186 18.906 19.000 0.153 0.000 0.816 53 A HN 0.045 nan 8.150 nan 0.000 0.444 54 K N -0.117 120.276 120.400 -0.013 0.000 2.439 54 K HA -0.085 4.235 4.320 -0.000 0.000 0.197 54 K C 1.799 178.382 176.600 -0.029 0.000 1.041 54 K CA 1.073 57.345 56.287 -0.025 0.000 0.970 54 K CB -0.115 32.366 32.500 -0.031 0.000 0.773 54 K HN 0.778 nan 8.250 nan 0.000 0.479 55 Q N -0.307 119.474 119.800 -0.031 0.000 2.398 55 Q HA -0.026 4.314 4.340 -0.000 0.000 0.204 55 Q C 0.548 176.526 176.000 -0.036 0.000 0.932 55 Q CA 0.948 56.732 55.803 -0.032 0.000 0.916 55 Q CB 0.422 29.141 28.738 -0.031 0.000 1.024 55 Q HN 0.368 nan 8.270 nan 0.000 0.504 56 G N 0.484 109.255 108.800 -0.048 0.000 2.184 56 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.206 56 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.206 56 G C 0.271 175.122 174.900 -0.083 0.000 0.995 56 G CA -0.122 44.945 45.100 -0.054 0.000 0.651 56 G HN 0.589 nan 8.290 nan 0.000 0.511 57 C N 0.501 119.727 119.300 -0.124 0.000 2.641 57 C HA 0.682 5.142 4.460 -0.000 0.000 0.412 57 C C 1.368 176.199 174.990 -0.266 0.000 1.312 57 C CA 0.241 59.137 59.018 -0.203 0.000 1.838 57 C CB 1.009 28.551 27.740 -0.330 0.000 2.682 57 C HN 0.288 nan 8.230 nan 0.000 0.627 58 K N 0.740 121.003 120.400 -0.227 0.000 2.402 58 K HA 0.235 4.555 4.320 -0.000 0.000 0.204 58 K C -0.223 176.210 176.600 -0.278 0.000 1.056 58 K CA 0.352 56.521 56.287 -0.197 0.000 1.069 58 K CB -0.184 32.292 32.500 -0.040 0.000 0.888 58 K HN 0.987 nan 8.250 nan 0.000 0.546 59 H N -1.110 117.586 119.070 -0.624 0.000 3.151 59 H HA 0.266 4.821 4.556 -0.000 0.000 0.333 59 H C -1.533 173.274 175.328 -0.868 0.000 1.093 59 H CA -0.567 54.965 56.048 -0.860 0.000 1.342 59 H CB 0.793 29.702 29.762 -1.422 0.000 1.983 59 H HN -0.189 nan 8.280 nan 0.000 0.503 60 F N 4.120 123.938 119.950 -0.221 0.000 2.404 60 F HA 0.506 5.033 4.527 -0.000 0.000 0.339 60 F C -0.226 175.514 175.800 -0.101 0.000 1.105 60 F CA -0.786 57.129 58.000 -0.142 0.000 1.087 60 F CB 1.540 40.451 39.000 -0.148 0.000 1.143 60 F HN 0.150 nan 8.300 nan 0.000 0.491 61 V N 2.159 122.165 119.914 0.152 0.000 2.531 61 V HA 0.466 4.586 4.120 -0.000 0.000 0.301 61 V C -0.856 175.302 176.094 0.108 0.000 1.034 61 V CA -0.861 61.534 62.300 0.159 0.000 0.865 61 V CB 1.570 33.580 31.823 0.312 0.000 0.995 61 V HN 0.927 nan 8.190 nan 0.000 0.424 62 C N 4.632 123.977 119.300 0.075 0.000 2.481 62 C HA 0.743 5.203 4.460 -0.000 0.000 0.324 62 C C 0.398 175.433 174.990 0.074 0.000 1.170 62 C CA -0.260 58.751 59.018 -0.011 0.000 1.361 62 C CB 1.131 28.832 27.740 -0.066 0.000 1.977 62 C HN 1.046 nan 8.230 nan 0.000 0.459 63 S N 4.330 120.104 115.700 0.124 0.000 2.430 63 S HA 0.713 5.183 4.470 -0.000 0.000 0.289 63 S C -0.363 174.302 174.600 0.108 0.000 1.143 63 S CA -0.343 57.953 58.200 0.159 0.000 1.067 63 S CB 1.329 64.679 63.200 0.251 0.000 0.964 63 S HN 1.146 nan 8.310 nan 0.000 0.485 64 S N 1.610 117.361 115.700 0.085 0.000 2.596 64 S HA 0.691 5.161 4.470 -0.000 0.000 0.270 64 S C 0.139 174.777 174.600 0.063 0.000 1.155 64 S CA -0.224 58.018 58.200 0.070 0.000 0.827 64 S CB 1.143 64.365 63.200 0.037 0.000 1.130 64 S HN 1.175 nan 8.310 nan 0.000 0.467 65 A N 0.778 123.633 122.820 0.059 0.000 2.307 65 A HA 0.613 4.933 4.320 -0.000 0.000 0.218 65 A C 1.320 178.926 177.584 0.038 0.000 1.228 65 A CA 0.921 52.988 52.037 0.050 0.000 0.857 65 A CB -1.014 18.017 19.000 0.051 0.000 0.897 65 A HN 1.975 nan 8.150 nan 0.000 0.495 66 G N -0.386 108.432 108.800 0.031 0.000 3.180 66 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.197 66 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.197 66 G C 0.996 175.898 174.900 0.003 0.000 1.149 66 G CA 0.316 45.428 45.100 0.019 0.000 0.847 66 G HN 0.288 nan 8.290 nan 0.000 0.469 67 N N 1.489 120.186 118.700 -0.005 0.000 2.207 67 N HA 0.096 4.836 4.740 -0.000 0.000 0.182 67 N C 2.505 177.970 175.510 -0.075 0.000 1.020 67 N CA 1.559 54.584 53.050 -0.041 0.000 0.858 67 N CB -0.293 38.166 38.487 -0.047 0.000 0.991 67 N HN 0.575 nan 8.380 nan 0.000 0.427 68 A N 0.936 123.720 122.820 -0.060 0.000 1.969 68 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 68 A C 2.324 179.868 177.584 -0.065 0.000 1.169 68 A CA 1.756 53.748 52.037 -0.074 0.000 0.635 68 A CB -1.002 17.981 19.000 -0.029 0.000 0.810 68 A HN 0.353 nan 8.150 nan 0.000 0.445 69 G N -1.161 107.618 108.800 -0.035 0.000 2.408 69 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 69 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 69 G C 1.506 176.390 174.900 -0.027 0.000 1.150 69 G CA 1.049 46.133 45.100 -0.026 0.000 0.776 69 G HN 0.321 nan 8.290 nan 0.000 0.542 70 M N 1.098 120.684 119.600 -0.024 0.000 2.132 70 M HA 0.084 4.564 4.480 -0.000 0.000 0.263 70 M C 3.023 179.321 176.300 -0.003 0.000 1.065 70 M CA 1.279 56.572 55.300 -0.011 0.000 1.122 70 M CB -1.016 31.572 32.600 -0.020 0.000 1.365 70 M HN 0.319 nan 8.290 nan 0.000 0.411 71 A N -0.377 122.421 122.820 -0.037 0.000 1.902 71 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 71 A C 2.302 179.864 177.584 -0.038 0.000 1.181 71 A CA 2.289 54.311 52.037 -0.025 0.000 0.623 71 A CB -1.088 17.863 19.000 -0.082 0.000 0.818 71 A HN 0.466 nan 8.150 nan 0.000 0.443 72 T N 0.028 114.518 114.554 -0.107 0.000 2.737 72 T HA 0.025 4.375 4.350 -0.000 0.000 0.265 72 T C 2.246 176.832 174.700 -0.190 0.000 1.038 72 T CA 1.520 63.492 62.100 -0.213 0.000 1.144 72 T CB -0.418 68.337 68.868 -0.188 0.000 0.866 72 T HN 0.592 nan 8.240 nan 0.000 0.434 73 A N 0.429 123.200 122.820 -0.081 0.000 1.902 73 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 73 A C 2.099 179.657 177.584 -0.042 0.000 1.181 73 A CA 1.617 53.623 52.037 -0.052 0.000 0.623 73 A CB -0.969 18.027 19.000 -0.008 0.000 0.818 73 A HN 0.624 nan 8.150 nan 0.000 0.443 74 Y N 0.532 120.769 120.300 -0.105 0.000 2.200 74 Y HA 0.006 4.556 4.550 -0.000 0.000 0.290 74 Y C 2.574 178.409 175.900 -0.109 0.000 1.137 74 Y CA 1.031 59.078 58.100 -0.087 0.000 1.163 74 Y CB -0.505 37.913 38.460 -0.070 0.000 0.988 74 Y HN 0.297 nan 8.280 nan 0.000 0.518 75 A N 0.748 123.430 122.820 -0.231 0.000 1.877 75 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 75 A C 2.457 179.834 177.584 -0.346 0.000 1.186 75 A CA 1.925 53.758 52.037 -0.340 0.000 0.620 75 A CB -1.555 17.248 19.000 -0.327 0.000 0.822 75 A HN 0.611 nan 8.150 nan 0.000 0.443 76 A N -0.214 122.421 122.820 -0.307 0.000 1.873 76 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 76 A C 2.261 179.770 177.584 -0.125 0.000 1.193 76 A CA 2.052 54.020 52.037 -0.116 0.000 0.629 76 A CB -0.590 18.384 19.000 -0.045 0.000 0.826 76 A HN 0.562 nan 8.150 nan 0.000 0.447 77 R N -0.944 119.445 120.500 -0.184 0.000 2.083 77 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 77 R C 2.420 178.597 176.300 -0.204 0.000 1.137 77 R CA 1.575 57.571 56.100 -0.173 0.000 0.951 77 R CB -0.216 29.985 30.300 -0.165 0.000 0.851 77 R HN 0.385 nan 8.270 nan 0.000 0.434 78 R N 0.301 120.599 120.500 -0.336 0.000 2.120 78 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 78 R C 2.021 178.220 176.300 -0.170 0.000 1.123 78 R CA 1.042 56.963 56.100 -0.298 0.000 0.975 78 R CB -0.314 29.708 30.300 -0.463 0.000 0.866 78 R HN 0.352 nan 8.270 nan 0.000 0.446 79 L N -0.051 121.090 121.223 -0.137 0.000 2.611 79 L HA 0.180 4.520 4.340 -0.000 0.000 0.229 79 L C 0.776 177.622 176.870 -0.040 0.000 1.137 79 L CA 0.214 55.020 54.840 -0.057 0.000 0.901 79 L CB -0.041 42.025 42.059 0.012 0.000 1.098 79 L HN 0.293 nan 8.230 nan 0.000 0.456 80 G N 1.283 110.043 108.800 -0.065 0.000 2.323 80 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.292 80 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.292 80 G C -0.221 174.643 174.900 -0.060 0.000 1.040 80 G CA 0.272 45.335 45.100 -0.061 0.000 0.942 80 G HN 0.285 nan 8.290 nan 0.000 0.506 81 L N -0.997 120.194 121.223 -0.052 0.000 2.350 81 L HA 0.601 4.941 4.340 -0.000 0.000 0.260 81 L C -2.144 174.635 176.870 -0.152 0.000 1.015 81 L CA -2.697 52.087 54.840 -0.093 0.000 0.821 81 L CB 2.366 44.390 42.059 -0.058 0.000 1.370 81 L HN -0.083 nan 8.230 nan 0.000 0.416 82 P HA 0.446 nan 4.420 nan 0.000 0.274 82 P C -1.512 175.414 177.300 -0.623 0.000 1.246 82 P CA -0.388 62.373 63.100 -0.565 0.000 0.795 82 P CB 0.978 32.125 31.700 -0.922 0.000 1.006 83 A N 0.162 122.679 122.820 -0.505 0.000 2.540 83 A HA 0.643 4.963 4.320 -0.000 0.000 0.297 83 A C -1.114 176.465 177.584 -0.008 0.000 1.056 83 A CA -0.353 51.578 52.037 -0.177 0.000 0.700 83 A CB 0.901 19.875 19.000 -0.043 0.000 1.280 83 A HN 0.379 nan 8.150 nan 0.000 0.398 84 T N 3.166 117.783 114.554 0.104 0.000 2.841 84 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 84 T C -0.557 174.203 174.700 0.099 0.000 0.991 84 T CA -0.319 61.859 62.100 0.130 0.000 0.966 84 T CB 0.782 69.751 68.868 0.168 0.000 0.962 84 T HN 0.457 nan 8.240 nan 0.000 0.438 85 I N 3.553 124.174 120.570 0.085 0.000 2.362 85 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 85 I C -0.126 176.044 176.117 0.088 0.000 0.994 85 I CA -1.005 60.339 61.300 0.073 0.000 1.158 85 I CB 1.411 39.438 38.000 0.044 0.000 1.315 85 I HN 0.320 nan 8.210 nan 0.000 0.451 86 V N 7.186 127.161 119.914 0.103 0.000 2.364 86 V HA 0.442 4.562 4.120 -0.000 0.000 0.272 86 V C 0.100 176.246 176.094 0.087 0.000 1.036 86 V CA -0.571 61.791 62.300 0.102 0.000 0.880 86 V CB 2.113 34.011 31.823 0.125 0.000 0.991 86 V HN 0.552 nan 8.190 nan 0.000 0.460 87 V N 7.729 127.686 119.914 0.072 0.000 2.914 87 V HA 0.732 4.851 4.120 -0.000 0.000 0.314 87 V C -2.358 173.769 176.094 0.056 0.000 1.084 87 V CA -2.292 60.046 62.300 0.063 0.000 0.963 87 V CB 3.246 35.100 31.823 0.052 0.000 1.025 87 V HN 0.733 nan 8.190 nan 0.000 0.432 88 P HA 0.192 nan 4.420 nan 0.000 0.276 88 P C 0.683 178.007 177.300 0.040 0.000 1.244 88 P CA 0.003 63.131 63.100 0.046 0.000 0.801 88 P CB 1.083 32.810 31.700 0.045 0.000 1.006 89 S N -0.276 115.446 115.700 0.035 0.000 2.465 89 S HA -0.155 4.315 4.470 -0.000 0.000 0.241 89 S C 1.512 176.130 174.600 0.030 0.000 1.000 89 S CA 1.772 59.991 58.200 0.031 0.000 0.964 89 S CB -1.846 61.370 63.200 0.028 0.000 0.763 89 S HN 0.669 nan 8.310 nan 0.000 0.512 90 T N -1.371 113.202 114.554 0.031 0.000 3.118 90 T HA 0.055 4.405 4.350 -0.000 0.000 0.260 90 T C 0.841 175.559 174.700 0.030 0.000 1.139 90 T CA 0.761 62.879 62.100 0.029 0.000 1.085 90 T CB -0.697 68.189 68.868 0.030 0.000 0.934 90 T HN 0.371 nan 8.240 nan 0.000 0.518 91 T N 3.627 118.201 114.554 0.032 0.000 2.870 91 T HA 0.323 4.672 4.350 -0.000 0.000 0.300 91 T C -2.646 172.071 174.700 0.028 0.000 0.989 91 T CA -1.793 60.326 62.100 0.032 0.000 1.139 91 T CB 0.174 69.062 68.868 0.034 0.000 0.920 91 T HN 0.094 nan 8.240 nan 0.000 0.537 92 P HA 0.144 nan 4.420 nan 0.000 0.262 92 P C 0.345 177.660 177.300 0.024 0.000 1.182 92 P CA -0.116 62.998 63.100 0.024 0.000 0.761 92 P CB 0.370 32.084 31.700 0.024 0.000 0.795 93 A N 4.667 127.501 122.820 0.022 0.000 1.948 93 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 93 A C 1.875 179.472 177.584 0.021 0.000 1.177 93 A CA 1.297 53.347 52.037 0.022 0.000 0.636 93 A CB -1.261 17.751 19.000 0.020 0.000 0.815 93 A HN 0.643 nan 8.150 nan 0.000 0.449 94 L N -0.166 121.069 121.223 0.020 0.000 2.191 94 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 94 L C 2.060 178.941 176.870 0.019 0.000 1.103 94 L CA 2.484 57.335 54.840 0.018 0.000 0.769 94 L CB -1.232 40.837 42.059 0.018 0.000 0.908 94 L HN 0.407 nan 8.230 nan 0.000 0.438 95 T N 0.150 114.716 114.554 0.020 0.000 2.978 95 T HA -0.010 4.340 4.350 -0.000 0.000 0.262 95 T C 2.069 176.782 174.700 0.021 0.000 1.063 95 T CA 0.508 62.620 62.100 0.020 0.000 1.140 95 T CB 0.208 69.090 68.868 0.022 0.000 0.886 95 T HN 0.150 nan 8.240 nan 0.000 0.470 96 I N 1.629 122.213 120.570 0.024 0.000 2.142 96 I HA -0.105 4.065 4.170 -0.000 0.000 0.240 96 I C 2.544 178.676 176.117 0.024 0.000 1.078 96 I CA 1.428 62.743 61.300 0.026 0.000 1.343 96 I CB -0.926 37.090 38.000 0.027 0.000 1.046 96 I HN 0.209 nan 8.210 nan 0.000 0.405 97 E N 0.573 120.786 120.200 0.022 0.000 2.077 97 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 97 E C 2.188 178.800 176.600 0.019 0.000 0.989 97 E CA 0.979 57.391 56.400 0.020 0.000 0.800 97 E CB -0.412 29.299 29.700 0.018 0.000 0.746 97 E HN 0.370 nan 8.360 nan 0.000 0.452 98 R N 0.508 121.019 120.500 0.018 0.000 2.083 98 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 98 R C 2.230 178.541 176.300 0.018 0.000 1.137 98 R CA 0.987 57.097 56.100 0.017 0.000 0.951 98 R CB -0.512 29.797 30.300 0.015 0.000 0.851 98 R HN 0.067 nan 8.270 nan 0.000 0.434 99 L N 1.231 122.466 121.223 0.019 0.000 1.989 99 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 99 L C 2.031 178.913 176.870 0.020 0.000 1.071 99 L CA 1.966 56.818 54.840 0.020 0.000 0.749 99 L CB -0.771 41.301 42.059 0.022 0.000 0.890 99 L HN 0.216 nan 8.230 nan 0.000 0.431 100 K N -0.715 119.698 120.400 0.021 0.000 2.103 100 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 100 K C 1.741 178.350 176.600 0.016 0.000 1.048 100 K CA 1.410 57.709 56.287 0.020 0.000 0.930 100 K CB -0.259 32.254 32.500 0.022 0.000 0.716 100 K HN 0.353 nan 8.250 nan 0.000 0.444 101 N N 1.053 119.763 118.700 0.017 0.000 2.364 101 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 101 N C 1.118 176.640 175.510 0.020 0.000 1.022 101 N CA 0.876 53.936 53.050 0.017 0.000 0.883 101 N CB 0.024 38.521 38.487 0.018 0.000 0.965 101 N HN 0.210 nan 8.380 nan 0.000 0.438 102 E N -0.181 120.033 120.200 0.023 0.000 2.511 102 E HA 0.063 4.413 4.350 -0.000 0.000 0.196 102 E C 1.014 177.618 176.600 0.006 0.000 1.066 102 E CA 0.198 56.617 56.400 0.030 0.000 0.871 102 E CB -0.140 29.586 29.700 0.044 0.000 0.863 102 E HN 0.419 nan 8.360 nan 0.000 0.520 103 G N 0.667 109.467 108.800 0.001 0.000 2.141 103 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.231 103 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.231 103 G C 0.422 175.310 174.900 -0.021 0.000 0.984 103 G CA 0.185 45.277 45.100 -0.013 0.000 0.660 103 G HN 0.520 nan 8.290 nan 0.000 0.525 104 A N -0.349 122.465 122.820 -0.009 0.000 2.264 104 A HA 0.862 5.182 4.320 -0.000 0.000 0.304 104 A C 0.501 178.097 177.584 0.019 0.000 1.100 104 A CA 0.549 52.582 52.037 -0.007 0.000 0.839 104 A CB 0.842 19.840 19.000 -0.002 0.000 1.121 104 A HN 0.710 nan 8.150 nan 0.000 0.496 105 T N 0.925 115.503 114.554 0.041 0.000 2.837 105 T HA 0.513 4.862 4.350 -0.000 0.000 0.285 105 T C -0.296 174.449 174.700 0.074 0.000 0.984 105 T CA -0.248 61.893 62.100 0.069 0.000 1.049 105 T CB 1.016 69.952 68.868 0.114 0.000 0.947 105 T HN 0.431 nan 8.240 nan 0.000 0.472 106 V N 2.785 122.738 119.914 0.066 0.000 2.513 106 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 106 V C -0.182 175.954 176.094 0.070 0.000 1.035 106 V CA -0.801 61.538 62.300 0.064 0.000 0.889 106 V CB 1.802 33.654 31.823 0.049 0.000 0.988 106 V HN 0.775 nan 8.190 nan 0.000 0.440 107 E N 2.558 122.803 120.200 0.075 0.000 2.220 107 E HA 0.538 4.888 4.350 -0.000 0.000 0.256 107 E C -1.148 175.490 176.600 0.063 0.000 0.881 107 E CA -0.257 56.186 56.400 0.073 0.000 0.766 107 E CB 1.803 31.557 29.700 0.090 0.000 1.187 107 E HN 0.463 nan 8.360 nan 0.000 0.419 108 V N 4.040 123.985 119.914 0.052 0.000 2.567 108 V HA 0.554 4.674 4.120 -0.000 0.000 0.289 108 V C -0.417 175.703 176.094 0.044 0.000 1.049 108 V CA -0.694 61.634 62.300 0.046 0.000 0.969 108 V CB 1.640 33.486 31.823 0.039 0.000 0.995 108 V HN 0.483 nan 8.190 nan 0.000 0.471 109 V N 4.919 124.859 119.914 0.044 0.000 2.674 109 V HA 0.700 4.820 4.120 -0.000 0.000 0.279 109 V C 0.115 176.231 176.094 0.036 0.000 1.051 109 V CA 0.587 62.910 62.300 0.039 0.000 0.912 109 V CB 0.644 32.493 31.823 0.043 0.000 1.044 109 V HN 1.613 nan 8.190 nan 0.000 0.464 110 G N 5.474 114.292 108.800 0.031 0.000 2.907 110 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 110 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 110 G C 0.342 175.261 174.900 0.031 0.000 1.448 110 G CA 0.661 45.778 45.100 0.028 0.000 0.911 110 G HN 1.681 nan 8.290 nan 0.000 0.553 111 E N -1.301 118.916 120.200 0.029 0.000 2.476 111 E HA 0.242 4.592 4.350 -0.000 0.000 0.199 111 E C 0.932 177.551 176.600 0.031 0.000 1.021 111 E CA -0.206 56.212 56.400 0.030 0.000 0.907 111 E CB 0.187 29.902 29.700 0.026 0.000 0.974 111 E HN 0.364 nan 8.360 nan 0.000 0.489 112 M N 1.890 121.508 119.600 0.031 0.000 2.120 112 M HA 0.149 4.629 4.480 -0.000 0.000 0.354 112 M C 1.041 177.368 176.300 0.045 0.000 1.287 112 M CA -0.241 55.079 55.300 0.033 0.000 1.103 112 M CB 1.430 34.047 32.600 0.028 0.000 1.623 112 M HN 0.228 nan 8.290 nan 0.000 0.471 113 L N 2.447 123.702 121.223 0.054 0.000 2.189 113 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 113 L C 1.483 178.401 176.870 0.081 0.000 1.097 113 L CA 1.656 56.541 54.840 0.075 0.000 0.764 113 L CB -0.089 42.024 42.059 0.090 0.000 0.900 113 L HN 0.675 nan 8.230 nan 0.000 0.436 114 D N -0.364 120.074 120.400 0.064 0.000 2.144 114 D HA -0.257 4.382 4.640 -0.000 0.000 0.199 114 D C 1.903 178.228 176.300 0.041 0.000 0.984 114 D CA 1.306 55.338 54.000 0.054 0.000 0.834 114 D CB 0.127 40.951 40.800 0.040 0.000 0.955 114 D HN 0.497 nan 8.370 nan 0.000 0.465 115 E N 0.417 120.641 120.200 0.039 0.000 2.106 115 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 115 E C 1.954 178.580 176.600 0.043 0.000 0.984 115 E CA 0.770 57.190 56.400 0.032 0.000 0.806 115 E CB 0.107 29.825 29.700 0.030 0.000 0.750 115 E HN 0.137 nan 8.360 nan 0.000 0.458 116 A N 0.785 123.642 122.820 0.062 0.000 1.968 116 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 116 A C 2.065 179.712 177.584 0.105 0.000 1.169 116 A CA 0.833 52.920 52.037 0.084 0.000 0.638 116 A CB -0.386 18.671 19.000 0.093 0.000 0.812 116 A HN 0.281 nan 8.150 nan 0.000 0.446 117 I N -0.726 119.902 120.570 0.096 0.000 2.286 117 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 117 I C 2.760 178.855 176.117 -0.037 0.000 1.104 117 I CA 1.607 62.955 61.300 0.081 0.000 1.397 117 I CB -0.379 37.664 38.000 0.071 0.000 1.072 117 I HN 0.523 nan 8.210 nan 0.000 0.417 118 Q N 1.123 120.910 119.800 -0.022 0.000 2.061 118 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 118 Q C 2.337 178.318 176.000 -0.032 0.000 0.984 118 Q CA 2.006 57.782 55.803 -0.044 0.000 0.846 118 Q CB -0.158 28.569 28.738 -0.018 0.000 0.902 118 Q HN 0.405 nan 8.270 nan 0.000 0.421 119 L N 0.690 121.918 121.223 0.009 0.000 2.017 119 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 119 L C 2.274 179.174 176.870 0.051 0.000 1.073 119 L CA 2.314 57.169 54.840 0.026 0.000 0.745 119 L CB -1.045 41.042 42.059 0.048 0.000 0.894 119 L HN 0.279 nan 8.230 nan 0.000 0.432 120 A N -0.657 122.221 122.820 0.097 0.000 1.940 120 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 120 A C 2.334 179.997 177.584 0.132 0.000 1.176 120 A CA 2.025 54.182 52.037 0.200 0.000 0.631 120 A CB -0.512 18.710 19.000 0.370 0.000 0.814 120 A HN 0.549 nan 8.150 nan 0.000 0.446 121 K N -0.601 119.742 120.400 -0.096 0.000 2.167 121 K HA 0.097 4.417 4.320 -0.000 0.000 0.203 121 K C 2.262 178.817 176.600 -0.075 0.000 1.052 121 K CA 0.807 56.979 56.287 -0.192 0.000 0.956 121 K CB -0.223 32.063 32.500 -0.356 0.000 0.735 121 K HN 0.427 nan 8.250 nan 0.000 0.451 122 A N 1.438 124.224 122.820 -0.057 0.000 1.933 122 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 122 A C 2.075 179.616 177.584 -0.072 0.000 1.175 122 A CA 1.169 53.170 52.037 -0.060 0.000 0.628 122 A CB -0.504 18.465 19.000 -0.051 0.000 0.814 122 A HN 0.134 nan 8.150 nan 0.000 0.444 123 L N -0.874 120.331 121.223 -0.032 0.000 2.056 123 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 123 L C 2.635 179.465 176.870 -0.067 0.000 1.078 123 L CA 1.693 56.478 54.840 -0.092 0.000 0.749 123 L CB -0.411 41.712 42.059 0.107 0.000 0.901 123 L HN 0.604 nan 8.230 nan 0.000 0.433 124 E N 0.760 121.023 120.200 0.105 0.000 2.110 124 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 124 E C 2.168 178.781 176.600 0.021 0.000 0.988 124 E CA 1.265 57.755 56.400 0.149 0.000 0.804 124 E CB 0.110 29.922 29.700 0.187 0.000 0.745 124 E HN 0.314 nan 8.360 nan 0.000 0.458 125 K N -0.120 120.260 120.400 -0.033 0.000 2.228 125 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 125 K C 0.613 177.155 176.600 -0.098 0.000 1.051 125 K CA 1.001 57.254 56.287 -0.057 0.000 0.960 125 K CB 0.274 32.738 32.500 -0.059 0.000 0.743 125 K HN 0.077 nan 8.250 nan 0.000 0.458 126 N N 1.181 119.787 118.700 -0.157 0.000 2.328 126 N HA 0.070 4.810 4.740 -0.000 0.000 0.247 126 N C -1.125 174.194 175.510 -0.319 0.000 1.165 126 N CA 0.004 52.933 53.050 -0.200 0.000 0.873 126 N CB 0.717 39.092 38.487 -0.186 0.000 1.125 126 N HN 0.085 nan 8.380 nan 0.000 0.513 127 N N 1.123 119.602 118.700 -0.369 0.000 2.629 127 N HA 0.214 4.954 4.740 -0.000 0.000 0.277 127 N C -3.040 172.310 175.510 -0.267 0.000 1.188 127 N CA -0.719 51.993 53.050 -0.563 0.000 0.835 127 N CB 2.638 40.231 38.487 -1.491 0.000 1.420 127 N HN -0.128 nan 8.380 nan 0.000 0.542 128 P HA 0.068 nan 4.420 nan 0.000 0.262 128 P C 1.027 178.402 177.300 0.126 0.000 1.182 128 P CA 1.035 64.136 63.100 0.002 0.000 0.761 128 P CB 0.469 32.162 31.700 -0.012 0.000 0.795 129 G N 1.097 109.977 108.800 0.133 0.000 2.234 129 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 129 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 129 G C -0.428 174.592 174.900 0.201 0.000 0.997 129 G CA -0.673 44.514 45.100 0.146 0.000 0.623 129 G HN 0.345 nan 8.290 nan 0.000 0.514 130 W N 0.701 121.963 121.300 -0.063 0.000 2.238 130 W HA 0.605 5.265 4.660 -0.000 0.000 0.321 130 W C 0.266 176.766 176.519 -0.033 0.000 1.293 130 W CA -0.539 56.772 57.345 -0.057 0.000 1.204 130 W CB 1.130 30.543 29.460 -0.079 0.000 1.167 130 W HN 0.145 nan 8.180 nan 0.000 0.553 131 V N 4.771 124.758 119.914 0.122 0.000 2.540 131 V HA 0.201 4.321 4.120 -0.000 0.000 0.302 131 V C -0.831 175.384 176.094 0.201 0.000 1.035 131 V CA -1.525 60.849 62.300 0.125 0.000 0.873 131 V CB 1.247 33.089 31.823 0.032 0.000 0.992 131 V HN 0.330 nan 8.190 nan 0.000 0.428 132 Y N 5.787 126.145 120.300 0.098 0.000 2.335 132 Y HA 0.523 5.073 4.550 -0.000 0.000 0.331 132 Y C -0.222 175.715 175.900 0.062 0.000 1.094 132 Y CA -0.444 57.708 58.100 0.087 0.000 1.253 132 Y CB 0.767 39.261 38.460 0.056 0.000 1.203 132 Y HN 0.427 nan 8.280 nan 0.000 0.508 133 I N 6.614 126.772 120.570 -0.686 0.000 2.359 133 I HA 0.119 4.289 4.170 -0.000 0.000 0.284 133 I C 0.205 175.766 176.117 -0.928 0.000 1.018 133 I CA -0.340 60.608 61.300 -0.587 0.000 1.173 133 I CB 0.702 38.534 38.000 -0.279 0.000 1.326 133 I HN 0.634 nan 8.210 nan 0.000 0.462 134 S N 8.018 123.240 115.700 -0.797 0.000 2.572 134 S HA 0.251 4.720 4.470 -0.000 0.000 0.279 134 S C -1.422 173.036 174.600 -0.237 0.000 1.341 134 S CA -0.637 57.282 58.200 -0.468 0.000 1.043 134 S CB 0.912 63.963 63.200 -0.249 0.000 0.887 134 S HN 0.397 nan 8.310 nan 0.000 0.516 135 P HA 0.134 nan 4.420 nan 0.000 0.229 135 P C 0.299 177.747 177.300 0.245 0.000 1.160 135 P CA 0.706 63.863 63.100 0.094 0.000 0.777 135 P CB 0.015 31.844 31.700 0.215 0.000 0.814 136 F N -2.506 117.503 119.950 0.099 0.000 2.440 136 F HA 0.277 4.804 4.527 -0.000 0.000 0.341 136 F C -0.941 175.040 175.800 0.301 0.000 0.812 136 F CA -0.614 57.513 58.000 0.212 0.000 1.031 136 F CB -0.297 38.845 39.000 0.236 0.000 0.993 136 F HN -0.299 nan 8.300 nan 0.000 0.667 137 D N 1.927 121.832 120.400 -0.825 0.000 2.412 137 D HA 0.424 5.064 4.640 -0.000 0.000 0.224 137 D C -1.237 174.842 176.300 -0.368 0.000 1.093 137 D CA 0.114 53.997 54.000 -0.195 0.000 0.850 137 D CB 1.460 42.276 40.800 0.027 0.000 1.046 137 D HN 0.339 nan 8.370 nan 0.000 0.507 138 D N 3.616 123.571 120.400 -0.742 0.000 2.633 138 D HA 0.081 4.721 4.640 -0.000 0.000 0.198 138 D C -2.229 173.264 176.300 -1.344 0.000 1.273 138 D CA -1.247 52.299 54.000 -0.756 0.000 0.830 138 D CB 2.354 42.892 40.800 -0.436 0.000 1.771 138 D HN 0.072 nan 8.370 nan 0.000 0.547 139 P HA -0.174 nan 4.420 nan 0.000 0.218 139 P C 1.723 178.720 177.300 -0.504 0.000 1.146 139 P CA 0.447 62.945 63.100 -1.003 0.000 0.820 139 P CB 0.540 32.004 31.700 -0.394 0.000 0.778 140 L N -0.634 120.359 121.223 -0.383 0.000 2.056 140 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 140 L C 2.718 179.498 176.870 -0.149 0.000 1.078 140 L CA 1.464 56.224 54.840 -0.132 0.000 0.749 140 L CB -1.537 40.463 42.059 -0.099 0.000 0.901 140 L HN -0.024 nan 8.230 nan 0.000 0.433 141 I N -1.251 119.107 120.570 -0.354 0.000 2.127 141 I HA -0.310 3.859 4.170 -0.000 0.000 0.241 141 I C 2.550 178.450 176.117 -0.360 0.000 1.075 141 I CA 1.373 62.445 61.300 -0.379 0.000 1.334 141 I CB -1.199 36.593 38.000 -0.346 0.000 1.040 141 I HN 0.330 nan 8.210 nan 0.000 0.405 142 W N 1.432 122.619 121.300 -0.188 0.000 2.335 142 W HA -0.220 4.439 4.660 -0.000 0.000 0.311 142 W C 2.607 179.068 176.519 -0.097 0.000 1.213 142 W CA 1.172 58.463 57.345 -0.089 0.000 1.274 142 W CB -1.618 27.842 29.460 0.001 0.000 1.148 142 W HN 0.260 nan 8.180 nan 0.000 0.498 143 E N 0.294 120.533 120.200 0.065 0.000 2.070 143 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 143 E C 2.465 178.942 176.600 -0.205 0.000 1.004 143 E CA 2.471 58.835 56.400 -0.059 0.000 0.805 143 E CB -1.054 28.589 29.700 -0.095 0.000 0.744 143 E HN 0.107 nan 8.360 nan 0.000 0.451 144 G N -0.741 107.890 108.800 -0.281 0.000 2.421 144 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 144 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 144 G C 1.362 176.201 174.900 -0.103 0.000 1.171 144 G CA 1.109 46.038 45.100 -0.284 0.000 0.775 144 G HN 0.507 nan 8.290 nan 0.000 0.543 145 H N -0.197 118.862 119.070 -0.019 0.000 2.457 145 H HA -0.062 4.494 4.556 -0.000 0.000 0.297 145 H C 2.843 178.158 175.328 -0.022 0.000 1.092 145 H CA 0.947 57.012 56.048 0.028 0.000 1.309 145 H CB 0.080 29.934 29.762 0.154 0.000 1.382 145 H HN 0.270 nan 8.280 nan 0.000 0.535 146 T N 0.174 114.777 114.554 0.082 0.000 2.760 146 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 146 T C 2.350 177.038 174.700 -0.021 0.000 1.047 146 T CA 1.510 63.619 62.100 0.016 0.000 1.139 146 T CB -0.337 68.521 68.868 -0.016 0.000 0.855 146 T HN 0.584 nan 8.240 nan 0.000 0.471 147 S N 1.765 117.433 115.700 -0.053 0.000 2.387 147 S HA -0.125 4.345 4.470 -0.000 0.000 0.230 147 S C 1.977 176.569 174.600 -0.014 0.000 1.035 147 S CA 1.131 59.303 58.200 -0.047 0.000 1.014 147 S CB -0.911 62.204 63.200 -0.142 0.000 0.836 147 S HN 0.543 nan 8.310 nan 0.000 0.466 148 L N 1.300 122.515 121.223 -0.014 0.000 2.042 148 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 148 L C 2.376 179.261 176.870 0.024 0.000 1.076 148 L CA 1.672 56.521 54.840 0.016 0.000 0.749 148 L CB -0.361 41.704 42.059 0.010 0.000 0.893 148 L HN 0.280 nan 8.230 nan 0.000 0.432 149 V N -0.266 119.650 119.914 0.005 0.000 2.453 149 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 149 V C 2.458 178.502 176.094 -0.083 0.000 1.048 149 V CA 1.693 63.988 62.300 -0.008 0.000 1.049 149 V CB -0.621 31.185 31.823 -0.029 0.000 0.672 149 V HN 0.427 nan 8.190 nan 0.000 0.457 150 K N 0.245 120.599 120.400 -0.077 0.000 2.103 150 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 150 K C 2.127 178.696 176.600 -0.052 0.000 1.048 150 K CA 1.747 57.977 56.287 -0.096 0.000 0.930 150 K CB -0.184 32.285 32.500 -0.052 0.000 0.716 150 K HN 0.560 nan 8.250 nan 0.000 0.444 151 E N 0.774 120.977 120.200 0.004 0.000 2.150 151 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 151 E C 2.004 178.644 176.600 0.067 0.000 0.985 151 E CA 0.731 57.156 56.400 0.041 0.000 0.814 151 E CB -0.006 29.733 29.700 0.065 0.000 0.752 151 E HN 0.243 nan 8.360 nan 0.000 0.466 152 L N 0.691 121.969 121.223 0.091 0.000 2.109 152 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 152 L C 2.483 179.515 176.870 0.270 0.000 1.086 152 L CA 0.880 55.850 54.840 0.216 0.000 0.760 152 L CB -0.288 41.971 42.059 0.333 0.000 0.910 152 L HN 0.016 nan 8.230 nan 0.000 0.437 153 K N 1.303 121.698 120.400 -0.008 0.000 2.057 153 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 153 K C 1.913 178.540 176.600 0.045 0.000 1.049 153 K CA 1.878 58.064 56.287 -0.169 0.000 0.931 153 K CB -0.096 32.094 32.500 -0.516 0.000 0.714 153 K HN 0.547 nan 8.250 nan 0.000 0.440 154 E N -1.705 118.510 120.200 0.026 0.000 2.371 154 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 154 E C 1.045 177.690 176.600 0.076 0.000 1.012 154 E CA 1.204 57.630 56.400 0.044 0.000 0.860 154 E CB 0.055 29.767 29.700 0.020 0.000 0.811 154 E HN 0.150 nan 8.360 nan 0.000 0.502 155 T N 1.044 115.661 114.554 0.105 0.000 3.033 155 T HA 0.184 4.534 4.350 -0.000 0.000 0.248 155 T C 0.800 175.578 174.700 0.131 0.000 1.040 155 T CA -0.064 62.094 62.100 0.097 0.000 1.133 155 T CB 0.083 68.998 68.868 0.079 0.000 0.895 155 T HN 0.026 nan 8.240 nan 0.000 0.465 156 L N 1.894 123.247 121.223 0.217 0.000 2.439 156 L HA 0.199 4.539 4.340 -0.000 0.000 0.269 156 L C 1.380 178.371 176.870 0.201 0.000 1.179 156 L CA -0.379 54.605 54.840 0.241 0.000 0.828 156 L CB 0.953 43.194 42.059 0.304 0.000 1.106 156 L HN 0.167 nan 8.230 nan 0.000 0.467 157 S N 1.224 117.017 115.700 0.154 0.000 2.414 157 S HA 0.157 4.627 4.470 -0.000 0.000 0.227 157 S C 0.501 175.162 174.600 0.100 0.000 1.022 157 S CA 0.589 58.857 58.200 0.114 0.000 0.958 157 S CB 0.161 63.413 63.200 0.087 0.000 0.797 157 S HN 0.738 nan 8.310 nan 0.000 0.493 158 A N 1.570 124.430 122.820 0.066 0.000 2.566 158 A HA 0.630 4.950 4.320 -0.000 0.000 0.292 158 A C -0.836 176.638 177.584 -0.183 0.000 1.112 158 A CA -1.146 50.883 52.037 -0.014 0.000 0.707 158 A CB 0.921 19.891 19.000 -0.049 0.000 1.302 158 A HN 0.286 nan 8.150 nan 0.000 0.409 159 K N 1.463 121.624 120.400 -0.398 0.000 2.382 159 K HA 0.441 4.761 4.320 -0.000 0.000 0.275 159 K C -2.347 173.830 176.600 -0.705 0.000 1.009 159 K CA -0.854 54.782 56.287 -1.084 0.000 0.970 159 K CB 0.316 31.998 32.500 -1.364 0.000 0.934 159 K HN 0.421 nan 8.250 nan 0.000 0.479 160 P HA -0.002 nan 4.420 nan 0.000 0.272 160 P C 0.332 177.435 177.300 -0.328 0.000 1.240 160 P CA -0.284 62.560 63.100 -0.426 0.000 0.791 160 P CB 0.919 32.420 31.700 -0.332 0.000 0.978 161 G N -0.073 108.577 108.800 -0.251 0.000 2.464 161 G HA2 0.303 4.263 3.960 -0.000 0.000 0.217 161 G HA3 0.303 4.263 3.960 -0.000 0.000 0.217 161 G C 0.402 175.227 174.900 -0.124 0.000 1.138 161 G CA 0.838 45.831 45.100 -0.178 0.000 0.793 161 G HN 0.925 nan 8.290 nan 0.000 0.539 162 A N -1.142 121.605 122.820 -0.122 0.000 2.544 162 A HA 0.564 4.884 4.320 -0.000 0.000 0.291 162 A C -1.960 175.596 177.584 -0.047 0.000 1.055 162 A CA -0.404 51.602 52.037 -0.052 0.000 0.651 162 A CB 0.553 19.529 19.000 -0.040 0.000 1.296 162 A HN 1.020 nan 8.150 nan 0.000 0.431 163 I N -0.688 119.884 120.570 0.003 0.000 2.499 163 I HA 0.756 4.926 4.170 -0.000 0.000 0.288 163 I C -1.182 174.927 176.117 -0.012 0.000 1.048 163 I CA -0.568 60.730 61.300 -0.004 0.000 1.062 163 I CB 1.928 39.944 38.000 0.028 0.000 1.238 163 I HN 0.439 nan 8.210 nan 0.000 0.426 164 V N 7.444 127.330 119.914 -0.045 0.000 2.481 164 V HA 0.765 4.885 4.120 -0.000 0.000 0.286 164 V C -0.151 175.887 176.094 -0.094 0.000 1.042 164 V CA -0.394 61.870 62.300 -0.061 0.000 0.928 164 V CB 1.151 32.924 31.823 -0.084 0.000 0.986 164 V HN 0.871 nan 8.190 nan 0.000 0.462 165 L N 2.317 123.480 121.223 -0.099 0.000 2.653 165 L HA 0.849 5.189 4.340 -0.000 0.000 0.257 165 L C -0.302 176.486 176.870 -0.136 0.000 0.969 165 L CA -0.615 54.128 54.840 -0.162 0.000 0.869 165 L CB 1.803 43.736 42.059 -0.210 0.000 1.439 165 L HN 0.576 nan 8.230 nan 0.000 0.414 166 S N 0.241 115.841 115.700 -0.166 0.000 2.654 166 S HA 0.930 5.400 4.470 -0.000 0.000 0.283 166 S C -0.323 174.194 174.600 -0.137 0.000 1.180 166 S CA -0.713 57.420 58.200 -0.112 0.000 1.021 166 S CB 1.869 65.016 63.200 -0.087 0.000 1.018 166 S HN 0.718 nan 8.310 nan 0.000 0.532 167 V N 1.573 121.427 119.914 -0.100 0.000 2.495 167 V HA 0.680 4.800 4.120 -0.000 0.000 0.298 167 V C 0.930 176.949 176.094 -0.124 0.000 1.031 167 V CA -0.079 62.129 62.300 -0.154 0.000 0.871 167 V CB 1.314 33.015 31.823 -0.203 0.000 0.988 167 V HN 1.155 nan 8.190 nan 0.000 0.432 168 G N 2.827 111.525 108.800 -0.170 0.000 2.621 168 G HA2 0.318 4.278 3.960 -0.000 0.000 0.209 168 G HA3 0.318 4.278 3.960 -0.000 0.000 0.209 168 G C 1.097 175.762 174.900 -0.392 0.000 1.379 168 G CA 0.769 45.763 45.100 -0.177 0.000 0.766 168 G HN 0.897 nan 8.290 nan 0.000 0.599 169 G N -1.062 107.297 108.800 -0.735 0.000 2.850 169 G HA2 0.411 4.371 3.960 -0.000 0.000 0.211 169 G HA3 0.411 4.371 3.960 -0.000 0.000 0.211 169 G C 1.078 175.425 174.900 -0.922 0.000 1.124 169 G CA 0.899 45.007 45.100 -1.654 0.000 0.769 169 G HN 1.730 nan 8.290 nan 0.000 0.535 170 G N -0.756 107.758 108.800 -0.477 0.000 2.184 170 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.206 170 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.206 170 G C 1.330 176.176 174.900 -0.091 0.000 0.995 170 G CA 0.672 45.578 45.100 -0.322 0.000 0.651 170 G HN 0.959 nan 8.290 nan 0.000 0.511 171 G N 0.756 109.700 108.800 0.239 0.000 2.476 171 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.218 171 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.218 171 G C 1.765 176.932 174.900 0.444 0.000 1.164 171 G CA 1.774 47.206 45.100 0.552 0.000 0.768 171 G HN 1.074 nan 8.290 nan 0.000 0.560 172 L N 0.430 121.815 121.223 0.269 0.000 2.046 172 L HA 0.124 4.464 4.340 -0.000 0.000 0.208 172 L C 2.591 179.400 176.870 -0.102 0.000 1.077 172 L CA 1.586 56.420 54.840 -0.011 0.000 0.747 172 L CB -0.618 41.200 42.059 -0.402 0.000 0.896 172 L HN 0.268 nan 8.230 nan 0.000 0.432 173 L N -1.365 119.752 121.223 -0.176 0.000 2.012 173 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 173 L C 2.497 179.222 176.870 -0.241 0.000 1.073 173 L CA 1.985 56.680 54.840 -0.241 0.000 0.748 173 L CB -0.372 41.470 42.059 -0.361 0.000 0.891 173 L HN 0.403 nan 8.230 nan 0.000 0.431 174 C N 0.087 119.199 119.300 -0.314 0.000 2.425 174 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 174 C C 2.760 177.628 174.990 -0.204 0.000 1.280 174 C CA 0.733 59.483 59.018 -0.447 0.000 1.744 174 C CB -1.835 25.230 27.740 -1.125 0.000 1.989 174 C HN 0.784 nan 8.230 nan 0.000 0.491 175 G N -0.029 108.771 108.800 -0.001 0.000 2.443 175 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 175 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 175 G C 1.603 176.523 174.900 0.033 0.000 1.131 175 G CA 1.138 46.328 45.100 0.150 0.000 0.775 175 G HN 0.427 nan 8.290 nan 0.000 0.547 176 V N 0.869 120.753 119.914 -0.050 0.000 2.535 176 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 176 V C 3.060 179.071 176.094 -0.139 0.000 1.045 176 V CA 1.493 63.743 62.300 -0.082 0.000 1.058 176 V CB 0.272 32.030 31.823 -0.109 0.000 0.689 176 V HN 0.375 nan 8.190 nan 0.000 0.461 177 V N -0.877 118.897 119.914 -0.234 0.000 2.548 177 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 177 V C 2.193 178.189 176.094 -0.164 0.000 1.055 177 V CA 2.347 64.425 62.300 -0.370 0.000 1.065 177 V CB -0.702 30.856 31.823 -0.441 0.000 0.681 177 V HN 0.605 nan 8.190 nan 0.000 0.462 178 Q N 1.105 120.849 119.800 -0.094 0.000 2.079 178 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 178 Q C 2.216 178.202 176.000 -0.022 0.000 0.974 178 Q CA 2.252 58.039 55.803 -0.026 0.000 0.840 178 Q CB -0.707 28.046 28.738 0.025 0.000 0.898 178 Q HN 0.687 nan 8.270 nan 0.000 0.430 179 G N 0.862 109.644 108.800 -0.029 0.000 2.402 179 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 179 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 179 G C 1.300 176.164 174.900 -0.060 0.000 1.162 179 G CA 0.594 45.667 45.100 -0.044 0.000 0.777 179 G HN 0.298 nan 8.290 nan 0.000 0.539 180 L N 0.505 121.717 121.223 -0.017 0.000 2.127 180 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 180 L C 2.935 179.842 176.870 0.060 0.000 1.089 180 L CA 1.383 56.266 54.840 0.071 0.000 0.757 180 L CB -0.603 41.538 42.059 0.136 0.000 0.899 180 L HN 0.196 nan 8.230 nan 0.000 0.434 181 R N -0.320 120.199 120.500 0.032 0.000 2.057 181 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 181 R C 1.846 178.144 176.300 -0.004 0.000 1.136 181 R CA 1.375 57.498 56.100 0.040 0.000 0.952 181 R CB -0.349 29.975 30.300 0.039 0.000 0.848 181 R HN 0.537 nan 8.270 nan 0.000 0.430 182 E N 0.516 120.698 120.200 -0.031 0.000 2.516 182 E HA -0.066 4.283 4.350 -0.000 0.000 0.199 182 E C 1.176 177.714 176.600 -0.104 0.000 1.069 182 E CA 0.613 56.983 56.400 -0.049 0.000 0.876 182 E CB 0.241 29.917 29.700 -0.040 0.000 0.843 182 E HN 0.130 nan 8.360 nan 0.000 0.530 183 V N 0.361 120.174 119.914 -0.168 0.000 3.661 183 V HA 0.196 4.316 4.120 -0.000 0.000 0.271 183 V C 1.341 177.232 176.094 -0.339 0.000 1.315 183 V CA 0.772 62.869 62.300 -0.339 0.000 1.072 183 V CB 0.673 32.144 31.823 -0.586 0.000 0.830 183 V HN 0.548 nan 8.190 nan 0.000 0.443 184 G N -0.621 108.105 108.800 -0.122 0.000 2.141 184 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.231 184 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.231 184 G C -0.070 174.996 174.900 0.275 0.000 0.984 184 G CA 0.064 45.185 45.100 0.036 0.000 0.660 184 G HN 0.430 nan 8.290 nan 0.000 0.525 185 W N 1.894 123.220 121.300 0.042 0.000 2.616 185 W HA 0.391 5.051 4.660 -0.000 0.000 0.419 185 W C 1.292 177.862 176.519 0.086 0.000 0.835 185 W CA -0.477 56.898 57.345 0.050 0.000 2.483 185 W CB -0.280 29.209 29.460 0.048 0.000 1.289 185 W HN 0.538 nan 8.180 nan 0.000 0.755 186 E N 0.338 120.698 120.200 0.267 0.000 2.515 186 E HA -0.157 4.193 4.350 -0.000 0.000 0.201 186 E C 0.631 177.279 176.600 0.079 0.000 1.071 186 E CA 1.076 57.614 56.400 0.231 0.000 0.880 186 E CB -0.250 29.541 29.700 0.153 0.000 0.828 186 E HN 0.301 nan 8.360 nan 0.000 0.540 187 D N 0.655 121.095 120.400 0.066 0.000 2.369 187 D HA 0.015 4.655 4.640 -0.000 0.000 0.211 187 D C 0.406 176.678 176.300 -0.047 0.000 1.077 187 D CA -0.356 53.617 54.000 -0.044 0.000 0.842 187 D CB 0.004 40.790 40.800 -0.024 0.000 0.947 187 D HN -0.072 nan 8.370 nan 0.000 0.509 188 V N 3.772 123.713 119.914 0.046 0.000 2.439 188 V HA 0.211 4.331 4.120 -0.000 0.000 0.271 188 V C -1.870 174.294 176.094 0.115 0.000 1.040 188 V CA -1.190 61.140 62.300 0.050 0.000 1.002 188 V CB 0.891 32.762 31.823 0.079 0.000 1.000 188 V HN 0.120 nan 8.190 nan 0.000 0.477 189 P HA 0.298 nan 4.420 nan 0.000 0.272 189 P C -0.646 176.788 177.300 0.222 0.000 1.223 189 P CA -0.124 63.060 63.100 0.141 0.000 0.784 189 P CB 1.329 33.159 31.700 0.216 0.000 0.923 190 I N 2.423 123.159 120.570 0.276 0.000 2.441 190 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 190 I C 0.422 176.707 176.117 0.280 0.000 0.994 190 I CA -0.967 60.465 61.300 0.220 0.000 1.144 190 I CB 1.638 39.740 38.000 0.169 0.000 1.314 190 I HN 0.122 nan 8.210 nan 0.000 0.445 191 I N 5.756 126.435 120.570 0.181 0.000 2.371 191 I HA 0.362 4.532 4.170 -0.000 0.000 0.282 191 I C 0.284 176.474 176.117 0.122 0.000 1.031 191 I CA -0.415 60.991 61.300 0.176 0.000 1.180 191 I CB 1.286 39.307 38.000 0.034 0.000 1.336 191 I HN 0.575 nan 8.210 nan 0.000 0.467 192 A N 8.515 131.454 122.820 0.198 0.000 2.309 192 A HA 0.700 5.020 4.320 -0.000 0.000 0.290 192 A C -0.084 177.578 177.584 0.129 0.000 1.206 192 A CA -0.294 51.836 52.037 0.156 0.000 0.850 192 A CB 0.328 19.511 19.000 0.305 0.000 1.118 192 A HN 0.584 nan 8.150 nan 0.000 0.523 193 M N 2.713 122.339 119.600 0.043 0.000 2.364 193 M HA 0.471 4.951 4.480 -0.000 0.000 0.334 193 M C -0.130 176.178 176.300 0.014 0.000 1.107 193 M CA -0.137 55.173 55.300 0.016 0.000 0.988 193 M CB 1.245 33.833 32.600 -0.020 0.000 1.673 193 M HN 0.891 nan 8.290 nan 0.000 0.441 194 E N 0.422 120.632 120.200 0.016 0.000 2.412 194 E HA 0.619 4.969 4.350 -0.000 0.000 0.279 194 E C -1.144 175.474 176.600 0.030 0.000 0.984 194 E CA -0.950 55.466 56.400 0.027 0.000 0.788 194 E CB 1.319 31.055 29.700 0.060 0.000 1.277 194 E HN 0.574 nan 8.360 nan 0.000 0.455 195 T N -0.888 113.693 114.554 0.046 0.000 2.913 195 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 195 T C -0.169 174.607 174.700 0.126 0.000 1.008 195 T CA -0.744 61.402 62.100 0.076 0.000 1.067 195 T CB 0.571 69.481 68.868 0.070 0.000 0.996 195 T HN 0.417 nan 8.240 nan 0.000 0.513 196 F N 1.616 121.580 119.950 0.025 0.000 2.495 196 F HA 0.464 4.991 4.527 -0.000 0.000 0.365 196 F C 1.323 177.220 175.800 0.162 0.000 1.090 196 F CA 0.968 58.984 58.000 0.027 0.000 1.235 196 F CB -0.089 38.844 39.000 -0.112 0.000 1.119 196 F HN 1.047 nan 8.300 nan 0.000 0.562 197 G N 3.395 112.030 108.800 -0.275 0.000 2.211 197 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.201 197 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.201 197 G C 0.157 174.995 174.900 -0.104 0.000 0.997 197 G CA -0.151 44.870 45.100 -0.132 0.000 0.652 197 G HN 1.668 nan 8.290 nan 0.000 0.500 198 A N 0.806 123.590 122.820 -0.060 0.000 2.709 198 A HA 0.558 4.878 4.320 -0.000 0.000 0.241 198 A C 0.446 177.965 177.584 -0.109 0.000 0.879 198 A CA 0.535 52.506 52.037 -0.110 0.000 1.120 198 A CB -0.338 18.643 19.000 -0.032 0.000 1.226 198 A HN 1.076 nan 8.150 nan 0.000 0.468 199 H N 0.096 119.072 119.070 -0.156 0.000 2.595 199 H HA 0.238 4.794 4.556 -0.000 0.000 0.264 199 H C 0.950 176.263 175.328 -0.026 0.000 1.503 199 H CA 0.407 56.410 56.048 -0.075 0.000 1.142 199 H CB -0.729 28.973 29.762 -0.100 0.000 1.554 199 H HN 0.352 nan 8.280 nan 0.000 0.501 200 S N -0.096 115.500 115.700 -0.173 0.000 2.423 200 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 200 S C 1.734 176.353 174.600 0.032 0.000 1.014 200 S CA 0.338 58.468 58.200 -0.116 0.000 0.965 200 S CB -0.679 62.461 63.200 -0.100 0.000 0.785 200 S HN 0.533 nan 8.310 nan 0.000 0.495 201 F N 1.651 121.550 119.950 -0.085 0.000 2.206 201 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 201 F C 2.568 178.318 175.800 -0.084 0.000 1.090 201 F CA 1.368 59.312 58.000 -0.093 0.000 1.323 201 F CB -0.125 38.824 39.000 -0.086 0.000 1.028 201 F HN 0.264 nan 8.300 nan 0.000 0.492 202 H N 0.190 119.161 119.070 -0.164 0.000 2.389 202 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 202 H C 2.123 177.339 175.328 -0.186 0.000 1.081 202 H CA 1.385 57.287 56.048 -0.244 0.000 1.345 202 H CB -0.260 29.485 29.762 -0.028 0.000 1.393 202 H HN 0.290 nan 8.280 nan 0.000 0.520 203 A N 0.545 123.342 122.820 -0.037 0.000 1.898 203 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 203 A C 2.590 180.079 177.584 -0.159 0.000 1.181 203 A CA 1.568 53.567 52.037 -0.063 0.000 0.620 203 A CB -1.257 17.728 19.000 -0.025 0.000 0.819 203 A HN 0.548 nan 8.150 nan 0.000 0.442 204 A N -0.489 122.228 122.820 -0.171 0.000 1.865 204 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 204 A C 2.253 179.681 177.584 -0.261 0.000 1.191 204 A CA 1.953 53.897 52.037 -0.154 0.000 0.623 204 A CB -1.104 17.849 19.000 -0.079 0.000 0.826 204 A HN 0.407 nan 8.150 nan 0.000 0.444 205 V N 0.105 119.682 119.914 -0.562 0.000 2.287 205 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 205 V C 2.605 178.443 176.094 -0.426 0.000 1.053 205 V CA 2.515 64.355 62.300 -0.767 0.000 1.027 205 V CB -0.612 30.338 31.823 -1.456 0.000 0.646 205 V HN 0.597 nan 8.190 nan 0.000 0.447 206 K N 0.435 120.580 120.400 -0.426 0.000 2.097 206 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 206 K C 1.905 178.425 176.600 -0.133 0.000 1.049 206 K CA 1.639 57.759 56.287 -0.279 0.000 0.933 206 K CB -0.206 32.110 32.500 -0.307 0.000 0.717 206 K HN 0.574 nan 8.250 nan 0.000 0.442 207 E N -1.884 118.251 120.200 -0.109 0.000 2.472 207 E HA 0.125 4.475 4.350 -0.000 0.000 0.196 207 E C 0.676 177.269 176.600 -0.012 0.000 1.033 207 E CA 0.401 56.773 56.400 -0.046 0.000 0.886 207 E CB 0.427 30.105 29.700 -0.037 0.000 0.944 207 E HN 0.498 nan 8.360 nan 0.000 0.492 208 G N 2.542 111.349 108.800 0.012 0.000 2.184 208 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 208 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 208 G C 0.256 175.196 174.900 0.066 0.000 0.975 208 G CA 1.028 46.178 45.100 0.083 0.000 0.642 208 G HN 0.242 nan 8.290 nan 0.000 0.536 209 K N 0.407 120.829 120.400 0.038 0.000 2.508 209 K HA 0.630 4.950 4.320 -0.000 0.000 0.260 209 K C 0.287 176.908 176.600 0.034 0.000 0.949 209 K CA -1.086 55.226 56.287 0.042 0.000 0.834 209 K CB 1.412 33.925 32.500 0.022 0.000 1.365 209 K HN 0.830 nan 8.250 nan 0.000 0.437 210 L N 0.452 121.707 121.223 0.054 0.000 2.455 210 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 210 L C 0.335 177.221 176.870 0.027 0.000 1.174 210 L CA -0.895 53.974 54.840 0.049 0.000 0.869 210 L CB 0.523 42.631 42.059 0.082 0.000 1.130 210 L HN 0.482 nan 8.230 nan 0.000 0.474 211 V N 0.770 120.688 119.914 0.007 0.000 3.103 211 V HA 0.735 4.855 4.120 -0.000 0.000 0.318 211 V C 0.049 176.136 176.094 -0.012 0.000 1.114 211 V CA -0.370 61.927 62.300 -0.005 0.000 1.020 211 V CB 2.015 33.826 31.823 -0.021 0.000 1.085 211 V HN 0.854 nan 8.190 nan 0.000 0.446 212 T N 3.947 118.492 114.554 -0.015 0.000 2.786 212 T HA 0.576 4.926 4.350 -0.000 0.000 0.283 212 T C -0.667 174.005 174.700 -0.046 0.000 0.992 212 T CA -0.243 61.844 62.100 -0.021 0.000 0.954 212 T CB 1.050 69.919 68.868 0.001 0.000 0.934 212 T HN 0.590 nan 8.240 nan 0.000 0.440 213 L N 7.073 128.246 121.223 -0.083 0.000 2.433 213 L HA 0.241 4.581 4.340 -0.000 0.000 0.275 213 L C -0.789 176.044 176.870 -0.062 0.000 1.128 213 L CA -1.790 52.981 54.840 -0.115 0.000 0.875 213 L CB 0.476 42.416 42.059 -0.197 0.000 1.171 213 L HN 0.402 nan 8.230 nan 0.000 0.463 214 P HA -0.160 nan 4.420 nan 0.000 0.216 214 P C 0.001 177.292 177.300 -0.014 0.000 1.150 214 P CA 1.311 64.401 63.100 -0.016 0.000 0.837 214 P CB 0.510 32.207 31.700 -0.004 0.000 0.786 215 K N -0.827 119.558 120.400 -0.025 0.000 2.469 215 K HA 0.426 4.746 4.320 -0.000 0.000 0.254 215 K C -0.765 175.812 176.600 -0.038 0.000 0.939 215 K CA -0.868 55.409 56.287 -0.016 0.000 0.812 215 K CB 2.059 34.561 32.500 0.003 0.000 1.301 215 K HN -0.240 nan 8.250 nan 0.000 0.433 216 I N 2.901 123.456 120.570 -0.025 0.000 2.269 216 I HA 0.034 4.204 4.170 -0.000 0.000 0.293 216 I C 1.176 177.289 176.117 -0.007 0.000 1.106 216 I CA 0.328 61.607 61.300 -0.035 0.000 1.248 216 I CB 0.376 38.364 38.000 -0.020 0.000 1.444 216 I HN 0.680 nan 8.210 nan 0.000 0.497 217 T N 3.032 117.583 114.554 -0.005 0.000 3.235 217 T HA 0.070 4.420 4.350 -0.000 0.000 0.251 217 T C 0.804 175.540 174.700 0.060 0.000 1.060 217 T CA 0.019 62.141 62.100 0.037 0.000 0.949 217 T CB -0.001 68.906 68.868 0.065 0.000 1.020 217 T HN 0.514 nan 8.240 nan 0.000 0.564 218 S N -0.246 115.479 115.700 0.042 0.000 2.687 218 S HA 0.430 4.900 4.470 -0.000 0.000 0.283 218 S C 1.610 176.239 174.600 0.047 0.000 1.170 218 S CA -0.354 57.883 58.200 0.062 0.000 1.008 218 S CB 1.428 64.661 63.200 0.055 0.000 1.026 218 S HN 0.297 nan 8.310 nan 0.000 0.541 219 V N 0.922 120.866 119.914 0.050 0.000 2.951 219 V HA 0.371 4.491 4.120 -0.000 0.000 0.255 219 V C 1.245 177.359 176.094 0.034 0.000 1.088 219 V CA 1.005 63.328 62.300 0.039 0.000 1.109 219 V CB -1.289 30.556 31.823 0.038 0.000 0.724 219 V HN 0.855 nan 8.190 nan 0.000 0.471 220 A N 1.497 124.338 122.820 0.034 0.000 3.048 220 A HA 0.277 4.597 4.320 -0.000 0.000 0.264 220 A C 1.577 179.176 177.584 0.025 0.000 1.796 220 A CA -0.283 51.771 52.037 0.029 0.000 1.445 220 A CB -0.486 18.531 19.000 0.027 0.000 1.074 220 A HN 0.372 nan 8.150 nan 0.000 0.621 221 K N 1.068 121.485 120.400 0.027 0.000 2.160 221 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 221 K C 1.878 178.496 176.600 0.030 0.000 1.047 221 K CA 1.516 57.820 56.287 0.027 0.000 0.930 221 K CB -0.581 31.937 32.500 0.030 0.000 0.720 221 K HN 0.674 nan 8.250 nan 0.000 0.450 222 A N 0.381 123.221 122.820 0.034 0.000 2.216 222 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 222 A C 1.718 179.324 177.584 0.037 0.000 1.160 222 A CA 0.905 52.968 52.037 0.043 0.000 0.725 222 A CB -0.140 18.891 19.000 0.052 0.000 0.784 222 A HN 0.106 nan 8.150 nan 0.000 0.472 223 L N -1.358 119.876 121.223 0.018 0.000 2.693 223 L HA 0.235 4.575 4.340 -0.000 0.000 0.235 223 L C 1.779 178.635 176.870 -0.023 0.000 1.127 223 L CA 0.470 55.306 54.840 -0.007 0.000 0.914 223 L CB -0.277 41.779 42.059 -0.005 0.000 1.193 223 L HN 0.302 nan 8.230 nan 0.000 0.502 224 G N 0.383 109.180 108.800 -0.005 0.000 3.084 224 G HA2 0.205 4.165 3.960 -0.000 0.000 0.254 224 G HA3 0.205 4.165 3.960 -0.000 0.000 0.254 224 G C -0.172 174.724 174.900 -0.006 0.000 0.834 224 G CA 0.018 45.112 45.100 -0.010 0.000 1.999 224 G HN 0.044 nan 8.290 nan 0.000 0.611 225 V N 1.339 121.231 119.914 -0.037 0.000 2.311 225 V HA 0.077 4.197 4.120 -0.000 0.000 0.275 225 V C 0.894 176.966 176.094 -0.036 0.000 1.022 225 V CA -0.768 61.520 62.300 -0.019 0.000 0.830 225 V CB 0.931 32.688 31.823 -0.109 0.000 1.012 225 V HN 0.479 nan 8.190 nan 0.000 0.452 226 N N 2.231 120.926 118.700 -0.008 0.000 2.322 226 N HA -0.130 4.610 4.740 -0.000 0.000 0.189 226 N C 0.756 176.249 175.510 -0.029 0.000 1.012 226 N CA 1.515 54.547 53.050 -0.030 0.000 0.880 226 N CB 0.033 38.516 38.487 -0.007 0.000 0.967 226 N HN 0.724 nan 8.380 nan 0.000 0.439 227 T N -0.594 113.966 114.554 0.011 0.000 3.237 227 T HA 0.362 4.711 4.350 -0.000 0.000 0.319 227 T C -0.496 174.240 174.700 0.061 0.000 1.037 227 T CA -1.003 61.115 62.100 0.030 0.000 1.048 227 T CB 0.319 69.219 68.868 0.052 0.000 1.081 227 T HN 0.017 nan 8.240 nan 0.000 0.455 228 V N 3.302 123.237 119.914 0.035 0.000 3.139 228 V HA 0.758 4.877 4.120 -0.000 0.000 0.307 228 V C 1.229 177.424 176.094 0.168 0.000 1.095 228 V CA 0.123 62.432 62.300 0.016 0.000 1.160 228 V CB -0.079 31.766 31.823 0.037 0.000 1.003 228 V HN 1.128 nan 8.190 nan 0.000 0.489 229 G N 1.376 110.342 108.800 0.277 0.000 2.491 229 G HA2 0.434 4.394 3.960 -0.000 0.000 0.242 229 G HA3 0.434 4.394 3.960 -0.000 0.000 0.242 229 G C 0.983 176.025 174.900 0.237 0.000 1.266 229 G CA -0.119 45.238 45.100 0.428 0.000 0.844 229 G HN 1.597 nan 8.290 nan 0.000 0.571 230 A N 1.048 123.999 122.820 0.218 0.000 1.933 230 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 230 A C 2.267 179.934 177.584 0.139 0.000 1.175 230 A CA 2.195 54.333 52.037 0.168 0.000 0.628 230 A CB -0.470 18.624 19.000 0.155 0.000 0.814 230 A HN 0.651 nan 8.150 nan 0.000 0.444 231 Q N -0.281 119.588 119.800 0.114 0.000 2.124 231 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 231 Q C 1.993 177.934 176.000 -0.098 0.000 0.977 231 Q CA 2.447 58.229 55.803 -0.034 0.000 0.850 231 Q CB -0.812 27.758 28.738 -0.280 0.000 0.901 231 Q HN 0.607 nan 8.270 nan 0.000 0.429 232 T N 0.839 115.342 114.554 -0.085 0.000 2.652 232 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 232 T C 1.578 176.327 174.700 0.082 0.000 1.039 232 T CA 1.372 63.391 62.100 -0.135 0.000 1.153 232 T CB -0.506 68.239 68.868 -0.205 0.000 0.863 232 T HN 0.286 nan 8.240 nan 0.000 0.428 233 L N 1.527 122.879 121.223 0.215 0.000 2.046 233 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 233 L C 2.362 179.449 176.870 0.362 0.000 1.077 233 L CA 1.863 56.908 54.840 0.342 0.000 0.747 233 L CB -0.625 41.594 42.059 0.267 0.000 0.896 233 L HN 0.134 nan 8.230 nan 0.000 0.432 234 K N -0.907 119.652 120.400 0.265 0.000 2.032 234 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 234 K C 2.031 178.787 176.600 0.261 0.000 1.048 234 K CA 1.814 58.263 56.287 0.270 0.000 0.927 234 K CB -0.252 32.339 32.500 0.152 0.000 0.712 234 K HN 0.267 nan 8.250 nan 0.000 0.441 235 L N 0.851 122.164 121.223 0.149 0.000 2.191 235 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 235 L C 2.060 179.015 176.870 0.141 0.000 1.103 235 L CA 1.365 56.264 54.840 0.098 0.000 0.769 235 L CB -0.876 41.170 42.059 -0.022 0.000 0.908 235 L HN 0.252 nan 8.230 nan 0.000 0.438 236 F N -0.998 118.968 119.950 0.026 0.000 2.202 236 F HA -0.303 4.224 4.527 -0.000 0.000 0.301 236 F C 1.867 177.496 175.800 -0.285 0.000 1.082 236 F CA 1.526 59.452 58.000 -0.122 0.000 1.313 236 F CB -0.138 38.694 39.000 -0.280 0.000 1.024 236 F HN 0.135 nan 8.300 nan 0.000 0.495 237 Y N -0.388 119.912 120.300 0.001 0.000 2.511 237 Y HA 0.094 4.644 4.550 -0.000 0.000 0.279 237 Y C 1.907 177.748 175.900 -0.098 0.000 1.157 237 Y CA 0.406 58.436 58.100 -0.116 0.000 1.300 237 Y CB -0.213 38.258 38.460 0.018 0.000 1.052 237 Y HN 0.146 nan 8.280 nan 0.000 0.529 238 E N -1.411 118.827 120.200 0.063 0.000 2.389 238 E HA 0.025 4.375 4.350 -0.000 0.000 0.199 238 E C -0.143 176.480 176.600 0.037 0.000 0.978 238 E CA 0.136 56.569 56.400 0.056 0.000 0.912 238 E CB 0.416 30.168 29.700 0.087 0.000 0.907 238 E HN 0.315 nan 8.360 nan 0.000 0.494 239 H N 0.286 119.296 119.070 -0.101 0.000 2.690 239 H HA 0.227 4.782 4.556 -0.000 0.000 0.368 239 H C -2.562 172.654 175.328 -0.186 0.000 1.150 239 H CA -2.488 53.500 56.048 -0.100 0.000 1.174 239 H CB 1.897 31.627 29.762 -0.053 0.000 1.684 239 H HN -0.234 nan 8.280 nan 0.000 0.538 240 P HA 0.123 nan 4.420 nan 0.000 0.267 240 P C -0.824 176.368 177.300 -0.180 0.000 1.328 240 P CA 0.551 63.419 63.100 -0.387 0.000 0.990 240 P CB -0.002 31.475 31.700 -0.373 0.000 1.168 241 I N 4.157 124.580 120.570 -0.244 0.000 2.436 241 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 241 I C 0.008 176.127 176.117 0.003 0.000 1.010 241 I CA -1.018 60.298 61.300 0.027 0.000 1.098 241 I CB 1.492 39.655 38.000 0.271 0.000 1.266 241 I HN 0.083 nan 8.210 nan 0.000 0.434 242 F N 3.784 123.851 119.950 0.194 0.000 2.410 242 F HA 0.288 4.815 4.527 -0.000 0.000 0.349 242 F C 0.805 176.749 175.800 0.240 0.000 1.117 242 F CA -0.303 57.812 58.000 0.192 0.000 1.104 242 F CB 1.685 40.744 39.000 0.098 0.000 1.122 242 F HN 0.299 nan 8.300 nan 0.000 0.483 243 S N 3.227 119.161 115.700 0.390 0.000 2.423 243 S HA 0.439 4.909 4.470 -0.000 0.000 0.317 243 S C -0.595 174.149 174.600 0.240 0.000 1.065 243 S CA -0.410 57.951 58.200 0.269 0.000 1.111 243 S CB 0.069 63.219 63.200 -0.082 0.000 0.968 243 S HN 0.587 nan 8.310 nan 0.000 0.474 244 E N 2.273 122.531 120.200 0.097 0.000 2.227 244 E HA 0.603 4.953 4.350 -0.000 0.000 0.268 244 E C -1.323 175.144 176.600 -0.221 0.000 0.907 244 E CA -0.578 55.772 56.400 -0.084 0.000 0.786 244 E CB 2.043 31.739 29.700 -0.008 0.000 1.191 244 E HN 0.399 nan 8.360 nan 0.000 0.411 245 V N 4.272 123.977 119.914 -0.349 0.000 2.604 245 V HA 0.652 4.772 4.120 -0.000 0.000 0.305 245 V C -1.070 174.965 176.094 -0.099 0.000 1.043 245 V CA -0.571 61.589 62.300 -0.235 0.000 0.888 245 V CB 1.334 32.957 31.823 -0.333 0.000 0.995 245 V HN 0.641 nan 8.190 nan 0.000 0.429 246 I N 4.737 125.290 120.570 -0.028 0.000 2.892 246 I HA 0.658 4.828 4.170 -0.000 0.000 0.306 246 I C 0.358 176.498 176.117 0.038 0.000 1.078 246 I CA 0.176 61.473 61.300 -0.004 0.000 1.032 246 I CB 2.657 40.656 38.000 -0.003 0.000 1.229 246 I HN 0.858 nan 8.210 nan 0.000 0.435 247 S N 2.375 118.091 115.700 0.027 0.000 2.617 247 S HA 0.235 4.705 4.470 -0.000 0.000 0.269 247 S C 0.534 175.163 174.600 0.049 0.000 1.292 247 S CA -0.389 57.838 58.200 0.045 0.000 1.010 247 S CB 0.861 64.063 63.200 0.002 0.000 0.944 247 S HN 0.581 nan 8.310 nan 0.000 0.536 248 D N 1.202 121.641 120.400 0.065 0.000 2.149 248 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 248 D C 1.964 178.282 176.300 0.031 0.000 0.990 248 D CA 1.538 55.569 54.000 0.052 0.000 0.839 248 D CB -0.323 40.514 40.800 0.061 0.000 0.948 248 D HN 0.635 nan 8.370 nan 0.000 0.460 249 Q N 0.635 120.448 119.800 0.021 0.000 2.030 249 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 249 Q C 2.067 178.070 176.000 0.005 0.000 0.986 249 Q CA 1.209 57.017 55.803 0.008 0.000 0.843 249 Q CB -0.215 28.523 28.738 -0.001 0.000 0.904 249 Q HN 0.423 nan 8.270 nan 0.000 0.420 250 E N -0.220 119.986 120.200 0.009 0.000 2.160 250 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 250 E C 1.785 178.398 176.600 0.023 0.000 0.991 250 E CA 0.908 57.316 56.400 0.014 0.000 0.810 250 E CB -0.149 29.561 29.700 0.017 0.000 0.742 250 E HN 0.397 nan 8.360 nan 0.000 0.466 251 A N 0.613 123.447 122.820 0.023 0.000 1.897 251 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 251 A C 2.426 180.021 177.584 0.017 0.000 1.181 251 A CA 0.767 52.818 52.037 0.025 0.000 0.620 251 A CB -0.328 18.686 19.000 0.024 0.000 0.821 251 A HN 0.110 nan 8.150 nan 0.000 0.443 252 V N -0.603 119.318 119.914 0.011 0.000 2.453 252 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 252 V C 2.670 178.756 176.094 -0.014 0.000 1.048 252 V CA 2.315 64.618 62.300 0.006 0.000 1.049 252 V CB -0.962 30.865 31.823 0.007 0.000 0.672 252 V HN 0.562 nan 8.190 nan 0.000 0.457 253 T N 0.201 114.739 114.554 -0.027 0.000 2.788 253 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 253 T C 1.998 176.617 174.700 -0.136 0.000 1.044 253 T CA 1.548 63.607 62.100 -0.068 0.000 1.139 253 T CB -0.250 68.584 68.868 -0.058 0.000 0.867 253 T HN 0.564 nan 8.240 nan 0.000 0.454 254 A N 0.888 123.660 122.820 -0.081 0.000 1.930 254 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 254 A C 2.209 179.788 177.584 -0.009 0.000 1.175 254 A CA 0.963 52.954 52.037 -0.077 0.000 0.627 254 A CB -0.607 18.493 19.000 0.167 0.000 0.815 254 A HN 0.543 nan 8.150 nan 0.000 0.443 255 I N -0.743 119.840 120.570 0.022 0.000 2.226 255 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 255 I C 2.561 178.715 176.117 0.063 0.000 1.100 255 I CA 1.836 63.179 61.300 0.073 0.000 1.374 255 I CB -0.357 37.670 38.000 0.046 0.000 1.057 255 I HN 0.481 nan 8.210 nan 0.000 0.413 256 E N 1.209 121.402 120.200 -0.012 0.000 2.051 256 E HA -0.234 4.115 4.350 -0.000 0.000 0.192 256 E C 2.151 178.712 176.600 -0.066 0.000 0.991 256 E CA 1.318 57.697 56.400 -0.035 0.000 0.799 256 E CB 0.153 29.819 29.700 -0.056 0.000 0.748 256 E HN 0.385 nan 8.360 nan 0.000 0.449 257 K N -0.505 119.786 120.400 -0.181 0.000 2.103 257 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 257 K C 1.940 178.522 176.600 -0.029 0.000 1.052 257 K CA 0.857 56.989 56.287 -0.259 0.000 0.945 257 K CB -0.151 31.872 32.500 -0.794 0.000 0.722 257 K HN 0.105 nan 8.250 nan 0.000 0.443 258 F N 1.053 120.967 119.950 -0.060 0.000 2.206 258 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 258 F C 2.096 177.934 175.800 0.063 0.000 1.090 258 F CA 0.718 58.792 58.000 0.124 0.000 1.323 258 F CB -0.273 38.837 39.000 0.184 0.000 1.028 258 F HN -0.242 nan 8.300 nan 0.000 0.492 259 V N -0.115 119.854 119.914 0.092 0.000 2.490 259 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 259 V C 1.756 177.806 176.094 -0.073 0.000 1.061 259 V CA 2.557 64.852 62.300 -0.007 0.000 1.064 259 V CB -0.439 31.406 31.823 0.037 0.000 0.670 259 V HN 0.237 nan 8.190 nan 0.000 0.461 260 D N -0.348 120.020 120.400 -0.054 0.000 2.183 260 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 260 D C 1.849 178.103 176.300 -0.077 0.000 0.962 260 D CA 1.198 55.164 54.000 -0.055 0.000 0.849 260 D CB -0.177 40.601 40.800 -0.037 0.000 0.978 260 D HN 0.473 nan 8.370 nan 0.000 0.488 261 D N 0.245 120.591 120.400 -0.090 0.000 2.123 261 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 261 D C 1.139 177.316 176.300 -0.206 0.000 0.976 261 D CA 0.935 54.880 54.000 -0.091 0.000 0.831 261 D CB 0.198 41.015 40.800 0.028 0.000 0.974 261 D HN 0.148 nan 8.370 nan 0.000 0.469 262 E N -0.220 119.728 120.200 -0.421 0.000 2.714 262 E HA 0.101 4.451 4.350 -0.000 0.000 0.219 262 E C -0.139 176.265 176.600 -0.327 0.000 0.979 262 E CA -0.166 55.969 56.400 -0.441 0.000 1.092 262 E CB 1.056 30.315 29.700 -0.736 0.000 1.049 262 E HN -0.076 nan 8.360 nan 0.000 0.487 263 K N 0.405 120.663 120.400 -0.238 0.000 3.088 263 K HA -0.154 4.166 4.320 -0.000 0.000 0.273 263 K C -0.333 176.212 176.600 -0.091 0.000 1.111 263 K CA 0.500 56.711 56.287 -0.128 0.000 0.803 263 K CB -1.209 31.239 32.500 -0.088 0.000 1.226 263 K HN 0.183 nan 8.250 nan 0.000 0.485 264 I N 0.762 121.262 120.570 -0.115 0.000 2.406 264 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 264 I C -0.240 175.969 176.117 0.155 0.000 0.999 264 I CA -1.170 60.158 61.300 0.047 0.000 1.124 264 I CB 1.446 39.547 38.000 0.168 0.000 1.289 264 I HN -0.057 nan 8.210 nan 0.000 0.441 265 L N 8.930 130.225 121.223 0.120 0.000 2.255 265 L HA 0.467 4.806 4.340 -0.000 0.000 0.289 265 L C -0.060 176.888 176.870 0.131 0.000 1.046 265 L CA -0.145 54.768 54.840 0.121 0.000 0.816 265 L CB 0.862 42.962 42.059 0.068 0.000 1.197 265 L HN 0.434 nan 8.230 nan 0.000 0.427 266 V N 2.231 122.239 119.914 0.155 0.000 3.096 266 V HA 0.764 4.883 4.120 -0.000 0.000 0.319 266 V C -0.145 175.986 176.094 0.063 0.000 1.103 266 V CA -0.719 61.641 62.300 0.099 0.000 1.016 266 V CB 1.629 33.490 31.823 0.065 0.000 1.090 266 V HN 0.848 nan 8.190 nan 0.000 0.449 267 E N 1.638 121.864 120.200 0.043 0.000 2.292 267 E HA 0.486 4.836 4.350 -0.000 0.000 0.258 267 E C -2.231 174.384 176.600 0.024 0.000 1.115 267 E CA -1.868 54.553 56.400 0.035 0.000 0.929 267 E CB 0.886 30.607 29.700 0.036 0.000 1.161 267 E HN 0.383 nan 8.360 nan 0.000 0.453 268 P HA -0.305 nan 4.420 nan 0.000 0.217 268 P C 1.197 178.505 177.300 0.013 0.000 1.158 268 P CA 2.628 65.740 63.100 0.020 0.000 0.887 268 P CB -0.099 31.616 31.700 0.026 0.000 0.792 269 A N -1.568 121.263 122.820 0.018 0.000 1.978 269 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 269 A C 2.445 180.023 177.584 -0.009 0.000 1.170 269 A CA 1.980 54.025 52.037 0.013 0.000 0.636 269 A CB -1.806 17.215 19.000 0.034 0.000 0.810 269 A HN 0.347 nan 8.150 nan 0.000 0.448 270 C N -1.195 118.097 119.300 -0.014 0.000 2.504 270 C HA 0.275 4.735 4.460 -0.000 0.000 0.279 270 C C 2.827 177.763 174.990 -0.090 0.000 1.358 270 C CA 0.632 59.614 59.018 -0.061 0.000 1.747 270 C CB -1.388 26.318 27.740 -0.057 0.000 2.037 270 C HN 0.605 nan 8.230 nan 0.000 0.503 271 G N 0.269 109.041 108.800 -0.046 0.000 2.448 271 G HA2 0.009 3.969 3.960 -0.000 0.000 0.219 271 G HA3 0.009 3.969 3.960 -0.000 0.000 0.219 271 G C 1.888 176.781 174.900 -0.012 0.000 1.127 271 G CA 0.992 46.078 45.100 -0.024 0.000 0.766 271 G HN 0.675 nan 8.290 nan 0.000 0.552 272 A N 1.089 123.898 122.820 -0.019 0.000 1.930 272 A HA 0.318 4.638 4.320 -0.000 0.000 0.217 272 A C 2.777 180.338 177.584 -0.038 0.000 1.175 272 A CA 2.092 54.120 52.037 -0.015 0.000 0.627 272 A CB -0.637 18.357 19.000 -0.011 0.000 0.815 272 A HN 0.660 nan 8.150 nan 0.000 0.443 273 A N -0.283 122.494 122.820 -0.072 0.000 1.897 273 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 273 A C 2.121 179.636 177.584 -0.114 0.000 1.181 273 A CA 1.309 53.287 52.037 -0.099 0.000 0.620 273 A CB -0.597 18.322 19.000 -0.136 0.000 0.821 273 A HN 0.442 nan 8.150 nan 0.000 0.443 274 L N -0.464 120.678 121.223 -0.135 0.000 2.127 274 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 274 L C 2.969 179.804 176.870 -0.059 0.000 1.089 274 L CA 0.928 55.675 54.840 -0.155 0.000 0.757 274 L CB -0.503 41.477 42.059 -0.131 0.000 0.899 274 L HN 0.428 nan 8.230 nan 0.000 0.434 275 A N 0.133 122.974 122.820 0.035 0.000 2.076 275 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 275 A C 2.514 180.098 177.584 0.001 0.000 1.160 275 A CA 1.538 53.621 52.037 0.077 0.000 0.653 275 A CB -0.607 18.424 19.000 0.050 0.000 0.801 275 A HN 0.424 nan 8.150 nan 0.000 0.455 276 A N -0.786 122.000 122.820 -0.056 0.000 2.024 276 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 276 A C 2.252 179.774 177.584 -0.103 0.000 1.164 276 A CA 1.989 53.978 52.037 -0.080 0.000 0.643 276 A CB -0.574 18.369 19.000 -0.094 0.000 0.806 276 A HN 1.096 nan 8.150 nan 0.000 0.451 277 V N -2.566 117.258 119.914 -0.150 0.000 2.806 277 V HA 0.014 4.134 4.120 -0.000 0.000 0.239 277 V C 1.985 178.006 176.094 -0.122 0.000 1.113 277 V CA 0.879 63.067 62.300 -0.187 0.000 1.137 277 V CB -0.732 30.915 31.823 -0.293 0.000 0.865 277 V HN 0.569 nan 8.190 nan 0.000 0.482 278 Y N 1.186 121.480 120.300 -0.010 0.000 2.165 278 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 278 Y C 2.725 178.618 175.900 -0.011 0.000 1.155 278 Y CA 1.860 59.961 58.100 0.000 0.000 1.164 278 Y CB -0.134 38.332 38.460 0.010 0.000 0.978 278 Y HN 0.294 nan 8.280 nan 0.000 0.513 279 S N -0.971 114.809 115.700 0.134 0.000 2.593 279 S HA 0.132 4.602 4.470 -0.000 0.000 0.217 279 S C 1.411 176.023 174.600 0.019 0.000 0.966 279 S CA 0.641 58.878 58.200 0.061 0.000 0.914 279 S CB -0.209 63.013 63.200 0.036 0.000 0.776 279 S HN 0.699 nan 8.310 nan 0.000 0.523 280 G N 1.080 109.884 108.800 0.005 0.000 2.198 280 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 280 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 280 G C 0.720 175.590 174.900 -0.049 0.000 1.025 280 G CA 0.389 45.474 45.100 -0.024 0.000 0.769 280 G HN 0.399 nan 8.290 nan 0.000 0.507 281 V N 0.378 120.256 119.914 -0.060 0.000 2.295 281 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 281 V C 3.096 179.114 176.094 -0.127 0.000 1.049 281 V CA 2.614 64.865 62.300 -0.083 0.000 1.024 281 V CB -0.769 31.006 31.823 -0.081 0.000 0.648 281 V HN 1.066 nan 8.190 nan 0.000 0.447 282 V N -2.119 117.712 119.914 -0.138 0.000 2.343 282 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 282 V C 2.282 178.288 176.094 -0.148 0.000 1.051 282 V CA 2.227 64.423 62.300 -0.173 0.000 1.036 282 V CB -1.675 30.055 31.823 -0.155 0.000 0.654 282 V HN 0.541 nan 8.190 nan 0.000 0.451 283 C N -0.135 119.102 119.300 -0.106 0.000 2.425 283 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 283 C C 2.962 177.905 174.990 -0.079 0.000 1.280 283 C CA 1.505 60.473 59.018 -0.083 0.000 1.744 283 C CB -1.429 26.276 27.740 -0.059 0.000 1.989 283 C HN 0.594 nan 8.230 nan 0.000 0.491 284 R N 0.581 121.032 120.500 -0.081 0.000 2.075 284 R HA -0.032 4.307 4.340 -0.000 0.000 0.232 284 R C 2.066 178.315 176.300 -0.085 0.000 1.126 284 R CA 1.234 57.293 56.100 -0.068 0.000 0.963 284 R CB -0.378 29.888 30.300 -0.058 0.000 0.858 284 R HN 0.523 nan 8.270 nan 0.000 0.435 285 L N 0.357 121.493 121.223 -0.145 0.000 2.141 285 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 285 L C 2.517 179.305 176.870 -0.136 0.000 1.094 285 L CA 1.331 56.050 54.840 -0.201 0.000 0.763 285 L CB -0.329 41.454 42.059 -0.460 0.000 0.908 285 L HN 0.281 nan 8.230 nan 0.000 0.437 286 Q N -0.318 119.410 119.800 -0.120 0.000 2.062 286 Q HA -0.100 4.240 4.340 -0.000 0.000 0.196 286 Q C 2.478 178.447 176.000 -0.051 0.000 0.967 286 Q CA 1.366 57.120 55.803 -0.081 0.000 0.832 286 Q CB -0.170 28.520 28.738 -0.081 0.000 0.899 286 Q HN 0.526 nan 8.270 nan 0.000 0.442 287 A N 1.187 123.978 122.820 -0.048 0.000 1.972 287 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 287 A C 1.607 179.178 177.584 -0.020 0.000 1.169 287 A CA 1.359 53.377 52.037 -0.031 0.000 0.635 287 A CB -0.282 18.700 19.000 -0.030 0.000 0.810 287 A HN 0.314 nan 8.150 nan 0.000 0.446 288 E N -1.541 118.647 120.200 -0.020 0.000 2.481 288 E HA 0.294 4.644 4.350 -0.000 0.000 0.195 288 E C 0.919 177.525 176.600 0.010 0.000 1.047 288 E CA 0.388 56.788 56.400 -0.000 0.000 0.867 288 E CB -0.111 29.595 29.700 0.010 0.000 0.858 288 E HN 0.757 nan 8.360 nan 0.000 0.513 289 A N 1.008 123.828 122.820 -0.000 0.000 3.021 289 A HA -0.281 4.038 4.320 -0.000 0.000 0.257 289 A C 1.319 178.925 177.584 0.037 0.000 1.277 289 A CA 1.166 53.207 52.037 0.008 0.000 1.012 289 A CB -1.812 17.193 19.000 0.008 0.000 1.147 289 A HN 0.285 nan 8.150 nan 0.000 0.861 290 R N -1.175 119.364 120.500 0.064 0.000 2.240 290 R HA 0.315 4.655 4.340 -0.000 0.000 0.203 290 R C 0.514 176.940 176.300 0.209 0.000 1.011 290 R CA 0.776 56.983 56.100 0.179 0.000 1.007 290 R CB 0.131 30.628 30.300 0.330 0.000 0.911 290 R HN 0.621 nan 8.270 nan 0.000 0.468 291 L N 2.224 123.471 121.223 0.040 0.000 2.365 291 L HA 0.213 4.552 4.340 -0.000 0.000 0.273 291 L C 0.010 176.866 176.870 -0.024 0.000 1.000 291 L CA -0.937 53.896 54.840 -0.011 0.000 0.819 291 L CB 2.263 44.230 42.059 -0.153 0.000 1.284 291 L HN 0.077 nan 8.230 nan 0.000 0.418 292 Q N 1.396 121.184 119.800 -0.021 0.000 2.454 292 Q HA 0.325 4.665 4.340 -0.000 0.000 0.247 292 Q C -1.120 174.852 176.000 -0.046 0.000 1.028 292 Q CA -0.286 55.499 55.803 -0.030 0.000 0.910 292 Q CB 0.651 29.369 28.738 -0.032 0.000 1.276 292 Q HN 0.459 nan 8.270 nan 0.000 0.489 293 T N 2.183 116.712 114.554 -0.041 0.000 3.011 293 T HA 0.403 4.753 4.350 -0.000 0.000 0.303 293 T C -2.257 172.420 174.700 -0.038 0.000 0.997 293 T CA -1.087 60.987 62.100 -0.044 0.000 1.007 293 T CB 1.270 70.115 68.868 -0.039 0.000 1.017 293 T HN 0.659 nan 8.240 nan 0.000 0.443 294 P HA 0.451 nan 4.420 nan 0.000 0.272 294 P C -1.024 176.238 177.300 -0.065 0.000 1.223 294 P CA -0.724 62.345 63.100 -0.052 0.000 0.784 294 P CB 0.848 32.519 31.700 -0.048 0.000 0.923 295 L N 1.720 122.895 121.223 -0.080 0.000 2.325 295 L HA 0.591 4.931 4.340 -0.000 0.000 0.279 295 L C 0.042 176.839 176.870 -0.122 0.000 1.054 295 L CA -0.740 54.041 54.840 -0.098 0.000 0.804 295 L CB 1.023 43.017 42.059 -0.108 0.000 1.200 295 L HN 0.647 nan 8.230 nan 0.000 0.436 296 A N 2.796 125.532 122.820 -0.140 0.000 2.386 296 A HA 0.450 4.769 4.320 -0.000 0.000 0.248 296 A C 0.368 177.806 177.584 -0.242 0.000 1.082 296 A CA 0.154 52.085 52.037 -0.176 0.000 0.789 296 A CB -0.254 18.635 19.000 -0.185 0.000 1.025 296 A HN 1.052 nan 8.150 nan 0.000 0.490 297 S N 0.980 116.487 115.700 -0.321 0.000 2.931 297 S HA 0.168 4.638 4.470 -0.000 0.000 0.342 297 S C -0.027 174.272 174.600 -0.502 0.000 1.220 297 S CA 0.253 58.134 58.200 -0.532 0.000 1.045 297 S CB -1.002 61.629 63.200 -0.948 0.000 0.758 297 S HN 1.541 nan 8.310 nan 0.000 0.508 298 L N 2.223 123.211 121.223 -0.391 0.000 2.360 298 L HA 0.864 5.204 4.340 -0.000 0.000 0.271 298 L C -0.423 176.316 176.870 -0.218 0.000 1.057 298 L CA -1.044 53.639 54.840 -0.262 0.000 0.803 298 L CB 0.987 42.939 42.059 -0.178 0.000 1.207 298 L HN 0.420 nan 8.230 nan 0.000 0.445 299 V N 3.209 123.057 119.914 -0.111 0.000 2.398 299 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 299 V C -0.065 176.021 176.094 -0.014 0.000 1.026 299 V CA -0.575 61.724 62.300 -0.001 0.000 0.868 299 V CB 1.610 33.470 31.823 0.061 0.000 0.982 299 V HN 0.654 nan 8.190 nan 0.000 0.443 300 V N 6.480 126.393 119.914 -0.002 0.000 2.370 300 V HA 0.412 4.532 4.120 -0.000 0.000 0.279 300 V C 0.173 176.240 176.094 -0.045 0.000 1.029 300 V CA -0.435 61.836 62.300 -0.049 0.000 0.870 300 V CB 1.570 33.348 31.823 -0.075 0.000 0.984 300 V HN 0.660 nan 8.190 nan 0.000 0.451 301 I N 5.340 125.857 120.570 -0.088 0.000 2.347 301 I HA 0.121 4.291 4.170 -0.000 0.000 0.294 301 I C 0.091 176.127 176.117 -0.135 0.000 1.090 301 I CA -0.124 61.111 61.300 -0.110 0.000 1.314 301 I CB 1.203 39.090 38.000 -0.189 0.000 1.423 301 I HN 0.325 nan 8.210 nan 0.000 0.503 302 V N 7.062 126.930 119.914 -0.078 0.000 2.287 302 V HA -0.051 4.069 4.120 -0.000 0.000 0.246 302 V C 1.332 177.407 176.094 -0.030 0.000 1.165 302 V CA -0.330 61.919 62.300 -0.085 0.000 1.088 302 V CB -0.016 31.807 31.823 -0.001 0.000 1.242 302 V HN 1.057 nan 8.190 nan 0.000 0.497 303 C N 1.980 121.240 119.300 -0.067 0.000 2.410 303 C HA 0.256 4.716 4.460 -0.000 0.000 0.281 303 C C 1.870 176.968 174.990 0.180 0.000 1.318 303 C CA 0.242 59.307 59.018 0.079 0.000 1.776 303 C CB -1.586 26.143 27.740 -0.017 0.000 1.942 303 C HN 1.194 nan 8.230 nan 0.000 0.508 304 G N 0.746 109.594 108.800 0.080 0.000 2.650 304 G HA2 0.358 4.318 3.960 -0.000 0.000 0.264 304 G HA3 0.358 4.318 3.960 -0.000 0.000 0.264 304 G C 0.466 175.410 174.900 0.073 0.000 1.263 304 G CA 0.684 45.833 45.100 0.081 0.000 0.960 304 G HN 2.791 nan 8.290 nan 0.000 0.548 305 G N -2.649 106.189 108.800 0.064 0.000 2.576 305 G HA2 0.417 4.377 3.960 -0.000 0.000 0.686 305 G HA3 0.417 4.377 3.960 -0.000 0.000 0.686 305 G C 0.338 175.258 174.900 0.032 0.000 1.242 305 G CA 0.580 45.708 45.100 0.046 0.000 0.819 305 G HN 1.874 nan 8.290 nan 0.000 0.655 306 S N 0.048 115.761 115.700 0.022 0.000 2.511 306 S HA 0.096 4.566 4.470 -0.000 0.000 0.214 306 S C 1.121 175.734 174.600 0.023 0.000 0.997 306 S CA -0.136 58.075 58.200 0.019 0.000 0.908 306 S CB 0.152 63.358 63.200 0.009 0.000 0.803 306 S HN 0.613 nan 8.310 nan 0.000 0.504 307 N N 2.181 120.897 118.700 0.026 0.000 3.167 307 N HA 0.312 5.052 4.740 -0.000 0.000 0.318 307 N C -0.703 174.824 175.510 0.029 0.000 1.268 307 N CA 0.288 53.354 53.050 0.027 0.000 1.197 307 N CB -0.228 38.277 38.487 0.029 0.000 1.464 307 N HN 0.341 nan 8.380 nan 0.000 0.555 308 I N -0.962 119.625 120.570 0.028 0.000 2.947 308 I HA 0.414 4.584 4.170 -0.000 0.000 0.301 308 I C -1.322 174.811 176.117 0.027 0.000 1.453 308 I CA -0.374 60.944 61.300 0.030 0.000 0.984 308 I CB 1.872 39.894 38.000 0.037 0.000 1.333 308 I HN 0.132 nan 8.210 nan 0.000 0.475 309 S N 4.170 119.885 115.700 0.025 0.000 2.627 309 S HA 0.409 4.879 4.470 -0.000 0.000 0.268 309 S C -0.165 174.447 174.600 0.020 0.000 1.130 309 S CA -0.760 57.453 58.200 0.022 0.000 0.819 309 S CB 0.633 63.844 63.200 0.018 0.000 1.100 309 S HN 0.596 nan 8.310 nan 0.000 0.465 310 L N 1.451 122.684 121.223 0.016 0.000 2.042 310 L HA 0.078 4.418 4.340 -0.000 0.000 0.210 310 L C 3.029 179.906 176.870 0.012 0.000 1.076 310 L CA 2.818 57.666 54.840 0.013 0.000 0.749 310 L CB -1.707 40.358 42.059 0.010 0.000 0.893 310 L HN 1.002 nan 8.230 nan 0.000 0.432 311 A N -1.413 121.415 122.820 0.012 0.000 1.858 311 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 311 A C 2.198 179.789 177.584 0.013 0.000 1.190 311 A CA 1.631 53.675 52.037 0.012 0.000 0.617 311 A CB -0.529 18.478 19.000 0.012 0.000 0.827 311 A HN 0.536 nan 8.150 nan 0.000 0.443 312 Q N -0.737 119.072 119.800 0.016 0.000 2.135 312 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 312 Q C 2.113 178.123 176.000 0.017 0.000 0.981 312 Q CA 1.248 57.061 55.803 0.017 0.000 0.856 312 Q CB -0.315 28.435 28.738 0.020 0.000 0.902 312 Q HN 0.633 nan 8.270 nan 0.000 0.425 313 L N 0.738 121.971 121.223 0.017 0.000 2.046 313 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 313 L C 1.963 178.839 176.870 0.011 0.000 1.077 313 L CA 1.780 56.630 54.840 0.015 0.000 0.747 313 L CB -0.450 41.619 42.059 0.016 0.000 0.896 313 L HN 0.329 nan 8.230 nan 0.000 0.432 314 Q N -0.120 119.686 119.800 0.009 0.000 2.123 314 Q HA -0.055 4.285 4.340 -0.000 0.000 0.199 314 Q C 2.278 178.283 176.000 0.008 0.000 0.966 314 Q CA 1.581 57.388 55.803 0.007 0.000 0.845 314 Q CB -0.417 28.324 28.738 0.006 0.000 0.907 314 Q HN 0.616 nan 8.270 nan 0.000 0.439 315 A N 0.590 123.416 122.820 0.011 0.000 1.933 315 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 315 A C 2.073 179.665 177.584 0.013 0.000 1.175 315 A CA 1.076 53.121 52.037 0.012 0.000 0.628 315 A CB -0.452 18.556 19.000 0.014 0.000 0.814 315 A HN 0.260 nan 8.150 nan 0.000 0.444 316 L N -0.143 121.088 121.223 0.014 0.000 2.027 316 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 316 L C 2.340 179.218 176.870 0.012 0.000 1.074 316 L CA 1.981 56.830 54.840 0.015 0.000 0.745 316 L CB -0.684 41.385 42.059 0.017 0.000 0.898 316 L HN 0.362 nan 8.230 nan 0.000 0.433 317 K N -1.096 119.309 120.400 0.008 0.000 2.097 317 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 317 K C 2.058 178.661 176.600 0.005 0.000 1.050 317 K CA 1.217 57.506 56.287 0.004 0.000 0.938 317 K CB -0.249 32.251 32.500 0.000 0.000 0.718 317 K HN 0.314 nan 8.250 nan 0.000 0.442 318 A N 1.384 124.207 122.820 0.006 0.000 1.898 318 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 318 A C 2.119 179.708 177.584 0.008 0.000 1.181 318 A CA 1.289 53.329 52.037 0.006 0.000 0.620 318 A CB -0.444 18.560 19.000 0.007 0.000 0.819 318 A HN 0.336 nan 8.150 nan 0.000 0.442 319 Q N -0.539 119.268 119.800 0.011 0.000 2.167 319 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 319 Q C 1.279 177.288 176.000 0.015 0.000 0.970 319 Q CA 1.057 56.869 55.803 0.015 0.000 0.855 319 Q CB -0.112 28.637 28.738 0.018 0.000 0.911 319 Q HN 0.661 nan 8.270 nan 0.000 0.438 320 L N -0.624 120.606 121.223 0.013 0.000 2.628 320 L HA 0.269 4.609 4.340 -0.000 0.000 0.229 320 L C 0.998 177.871 176.870 0.005 0.000 1.137 320 L CA 0.270 55.117 54.840 0.012 0.000 0.909 320 L CB 0.265 42.331 42.059 0.013 0.000 1.137 320 L HN 0.409 nan 8.230 nan 0.000 0.470 321 G N 1.075 109.878 108.800 0.004 0.000 2.225 321 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 321 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 321 G C 0.230 175.129 174.900 -0.003 0.000 1.024 321 G CA -0.018 45.082 45.100 0.001 0.000 0.784 321 G HN 0.279 nan 8.290 nan 0.000 0.507 322 L N 0.152 121.373 121.223 -0.003 0.000 2.360 322 L HA 0.275 4.615 4.340 -0.000 0.000 0.276 322 L C 0.924 177.790 176.870 -0.007 0.000 1.121 322 L CA -0.224 54.613 54.840 -0.006 0.000 0.845 322 L CB 0.439 42.493 42.059 -0.007 0.000 1.143 322 L HN 0.327 nan 8.230 nan 0.000 0.452 323 N N 2.987 121.682 118.700 -0.009 0.000 2.816 323 N HA -0.155 4.585 4.740 -0.000 0.000 0.247 323 N C -0.813 174.693 175.510 -0.006 0.000 1.100 323 N CA 0.802 53.847 53.050 -0.009 0.000 0.687 323 N CB -0.663 37.819 38.487 -0.009 0.000 1.003 323 N HN 0.717 nan 8.380 nan 0.000 0.554 324 E N 0.455 120.651 120.200 -0.006 0.000 2.367 324 E HA 0.255 4.605 4.350 -0.000 0.000 0.292 324 E C -0.124 176.472 176.600 -0.005 0.000 0.900 324 E CA -0.596 55.801 56.400 -0.005 0.000 0.807 324 E CB 1.512 31.210 29.700 -0.003 0.000 1.337 324 E HN 0.110 nan 8.360 nan 0.000 0.394 325 L N 4.105 125.324 121.223 -0.005 0.000 2.578 325 L HA -0.038 4.302 4.340 -0.000 0.000 0.279 325 L C 1.774 178.641 176.870 -0.005 0.000 1.227 325 L CA 0.229 55.066 54.840 -0.006 0.000 0.900 325 L CB 0.083 42.139 42.059 -0.006 0.000 1.144 325 L HN 0.671 nan 8.230 nan 0.000 0.496 326 L N 3.797 125.016 121.223 -0.007 0.000 1.925 326 L HA -0.204 4.136 4.340 -0.000 0.000 0.232 326 L C 1.087 177.954 176.870 -0.005 0.000 1.089 326 L CA 1.594 56.430 54.840 -0.006 0.000 0.806 326 L CB -0.057 41.997 42.059 -0.008 0.000 0.899 326 L HN 0.773 nan 8.230 nan 0.000 0.435 327 K N 0.000 120.397 120.400 -0.005 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 327 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 327 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543