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 3fky_1_E DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.305 176.300 0.009 0.000 0.893 21 R CA 0.000 56.107 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.009 0.000 0.687 22 G N 0.240 109.047 108.800 0.011 0.000 2.268 22 G HA2 -0.323 3.637 3.960 0.001 0.000 0.240 22 G HA3 -0.323 3.637 3.960 0.001 0.000 0.240 22 G C 0.272 175.177 174.900 0.008 0.000 1.010 22 G CA 0.289 45.394 45.100 0.008 0.000 0.618 22 G HN 0.362 nan 8.290 nan 0.000 0.516 23 R N -0.374 120.132 120.500 0.010 0.000 2.549 23 R HA 0.770 5.111 4.340 0.001 0.000 0.259 23 R C -0.267 176.045 176.300 0.019 0.000 1.095 23 R CA -0.717 55.388 56.100 0.008 0.000 1.148 23 R CB 0.764 31.066 30.300 0.003 0.000 1.181 23 R HN 0.145 nan 8.270 nan 0.000 0.571 24 I N 1.503 122.084 120.570 0.019 0.000 2.608 24 I HA 0.385 4.556 4.170 0.001 0.000 0.295 24 I C -0.406 175.737 176.117 0.044 0.000 1.049 24 I CA -0.959 60.363 61.300 0.036 0.000 1.063 24 I CB 1.987 40.005 38.000 0.030 0.000 1.248 24 I HN 0.477 nan 8.210 nan 0.000 0.424 25 I N 4.469 125.083 120.570 0.074 0.000 2.354 25 I HA 0.587 4.757 4.170 0.001 0.000 0.292 25 I C 0.114 176.313 176.117 0.136 0.000 0.989 25 I CA -0.703 60.654 61.300 0.094 0.000 1.188 25 I CB 1.777 39.842 38.000 0.108 0.000 1.342 25 I HN 0.595 nan 8.210 nan 0.000 0.457 26 A N 4.908 127.822 122.820 0.156 0.000 2.287 26 A HA 0.555 4.876 4.320 0.001 0.000 0.317 26 A C -0.513 177.284 177.584 0.354 0.000 1.220 26 A CA -0.487 51.693 52.037 0.238 0.000 0.835 26 A CB 0.926 20.081 19.000 0.258 0.000 1.180 26 A HN 0.692 nan 8.150 nan 0.000 0.500 27 E N 1.818 122.217 120.200 0.332 0.000 2.167 27 E HA 0.441 4.792 4.350 0.001 0.000 0.284 27 E C -1.587 175.249 176.600 0.393 0.000 1.016 27 E CA -0.041 56.574 56.400 0.357 0.000 0.817 27 E CB 0.225 30.084 29.700 0.264 0.000 1.080 27 E HN 0.485 nan 8.360 nan 0.000 0.397 28 Y N 3.013 123.494 120.300 0.300 0.000 2.327 28 Y HA 0.352 4.902 4.550 0.001 0.000 0.336 28 Y C -0.153 175.851 175.900 0.174 0.000 1.035 28 Y CA -0.689 57.601 58.100 0.317 0.000 1.165 28 Y CB 1.129 39.919 38.460 0.549 0.000 1.181 28 Y HN 0.236 nan 8.280 nan 0.000 0.494 29 V N 4.712 124.696 119.914 0.116 0.000 2.495 29 V HA 0.493 4.613 4.120 0.001 0.000 0.298 29 V C -0.763 175.359 176.094 0.047 0.000 1.031 29 V CA -0.998 61.199 62.300 -0.171 0.000 0.871 29 V CB 1.038 32.552 31.823 -0.516 0.000 0.988 29 V HN 0.849 nan 8.190 nan 0.000 0.432 30 W N 4.126 125.279 121.300 -0.245 0.000 3.039 30 W HA 0.870 5.530 4.660 0.001 0.000 0.354 30 W C -1.721 174.578 176.519 -0.367 0.000 1.206 30 W CA -1.217 55.967 57.345 -0.267 0.000 1.134 30 W CB 0.988 30.311 29.460 -0.229 0.000 1.493 30 W HN 0.369 nan 8.180 nan 0.000 0.591 31 I N 3.138 123.598 120.570 -0.184 0.000 2.359 31 I HA 0.225 4.396 4.170 0.001 0.000 0.294 31 I C -0.071 175.937 176.117 -0.182 0.000 0.987 31 I CA -0.736 60.311 61.300 -0.422 0.000 1.225 31 I CB 1.055 38.658 38.000 -0.663 0.000 1.366 31 I HN 0.518 nan 8.210 nan 0.000 0.466 32 D N 4.216 124.430 120.400 -0.311 0.000 2.564 32 D HA 0.196 4.837 4.640 0.001 0.000 0.273 32 D C 0.954 176.889 176.300 -0.607 0.000 1.192 32 D CA -0.684 53.146 54.000 -0.282 0.000 1.080 32 D CB 0.953 41.584 40.800 -0.282 0.000 1.160 32 D HN 0.568 nan 8.370 nan 0.000 0.607 33 G N -1.672 106.661 108.800 -0.778 0.000 3.088 33 G HA2 0.184 4.145 3.960 0.001 0.000 0.212 33 G HA3 0.184 4.145 3.960 0.001 0.000 0.212 33 G C 0.735 175.161 174.900 -0.790 0.000 1.173 33 G CA 0.863 45.029 45.100 -1.558 0.000 0.779 33 G HN 0.763 nan 8.290 nan 0.000 0.540 34 T N -3.672 110.605 114.554 -0.460 0.000 2.708 34 T HA 0.535 4.886 4.350 0.001 0.000 0.256 34 T C 1.267 175.853 174.700 -0.189 0.000 0.946 34 T CA 0.231 62.190 62.100 -0.235 0.000 1.039 34 T CB 1.527 70.303 68.868 -0.154 0.000 1.557 34 T HN 0.062 nan 8.240 nan 0.000 0.576 35 G N 0.505 109.258 108.800 -0.078 0.000 3.609 35 G HA2 0.388 4.349 3.960 0.001 0.000 0.280 35 G HA3 0.388 4.349 3.960 0.001 0.000 0.280 35 G C -0.301 174.610 174.900 0.019 0.000 1.155 35 G CA -0.587 44.516 45.100 0.004 0.000 0.876 35 G HN 0.656 nan 8.290 nan 0.000 0.535 36 N N -0.602 118.034 118.700 -0.106 0.000 2.457 36 N HA 0.621 5.362 4.740 0.001 0.000 0.290 36 N C -0.668 174.682 175.510 -0.267 0.000 1.232 36 N CA -0.816 52.140 53.050 -0.156 0.000 0.852 36 N CB 1.636 39.986 38.487 -0.229 0.000 1.313 36 N HN -0.206 nan 8.380 nan 0.000 0.522 37 L N 0.969 122.022 121.223 -0.283 0.000 2.421 37 L HA 0.532 4.872 4.340 0.001 0.000 0.263 37 L C 0.376 176.915 176.870 -0.552 0.000 1.122 37 L CA -0.138 54.476 54.840 -0.378 0.000 0.804 37 L CB 0.354 42.334 42.059 -0.132 0.000 1.150 37 L HN 0.501 nan 8.230 nan 0.000 0.457 38 R N 0.853 120.790 120.500 -0.938 0.000 2.837 38 R HA 0.729 5.069 4.340 0.001 0.000 0.271 38 R C -0.858 174.632 176.300 -1.349 0.000 0.993 38 R CA -0.642 54.750 56.100 -1.180 0.000 0.931 38 R CB 2.250 31.580 30.300 -1.616 0.000 1.206 38 R HN 0.788 nan 8.270 nan 0.000 0.474 39 S N 0.118 115.285 115.700 -0.888 0.000 2.547 39 S HA 0.641 5.112 4.470 0.001 0.000 0.270 39 S C -1.233 173.284 174.600 -0.139 0.000 1.150 39 S CA -1.004 56.904 58.200 -0.486 0.000 0.850 39 S CB 2.581 65.648 63.200 -0.221 0.000 1.118 39 S HN 0.626 nan 8.310 nan 0.000 0.461 40 K N 0.492 120.961 120.400 0.115 0.000 2.509 40 K HA 0.818 5.139 4.320 0.001 0.000 0.266 40 K C -0.332 176.493 176.600 0.374 0.000 0.987 40 K CA -1.177 55.215 56.287 0.177 0.000 0.868 40 K CB 1.662 34.209 32.500 0.078 0.000 1.421 40 K HN 0.856 nan 8.250 nan 0.000 0.444 41 G N 0.877 109.894 108.800 0.363 0.000 2.448 41 G HA2 0.657 4.617 3.960 0.001 0.000 0.324 41 G HA3 0.657 4.617 3.960 0.001 0.000 0.324 41 G C -1.170 173.909 174.900 0.299 0.000 1.203 41 G CA -1.057 44.255 45.100 0.354 0.000 0.954 41 G HN 0.712 nan 8.290 nan 0.000 0.480 42 R N -0.087 120.471 120.500 0.098 0.000 2.673 42 R HA 0.621 4.961 4.340 0.001 0.000 0.281 42 R C -0.904 175.348 176.300 -0.079 0.000 0.991 42 R CA -0.732 55.288 56.100 -0.134 0.000 0.896 42 R CB 1.264 31.158 30.300 -0.677 0.000 1.201 42 R HN 0.351 nan 8.270 nan 0.000 0.457 43 T N 3.547 118.059 114.554 -0.070 0.000 2.919 43 T HA 0.293 4.643 4.350 0.001 0.000 0.302 43 T C 0.154 174.807 174.700 -0.078 0.000 1.031 43 T CA -0.206 61.868 62.100 -0.044 0.000 1.127 43 T CB 0.446 69.297 68.868 -0.029 0.000 0.952 43 T HN 0.289 nan 8.240 nan 0.000 0.540 44 L N 2.730 123.925 121.223 -0.047 0.000 2.341 44 L HA 0.458 4.799 4.340 0.001 0.000 0.267 44 L C 1.236 178.084 176.870 -0.037 0.000 1.009 44 L CA -1.170 53.636 54.840 -0.056 0.000 0.819 44 L CB 1.804 43.837 42.059 -0.044 0.000 1.323 44 L HN 0.474 nan 8.230 nan 0.000 0.425 45 K N 1.079 121.455 120.400 -0.041 0.000 2.211 45 K HA -0.023 4.297 4.320 0.001 0.000 0.203 45 K C 0.326 176.915 176.600 -0.019 0.000 1.050 45 K CA 1.051 57.321 56.287 -0.029 0.000 0.945 45 K CB 0.102 32.583 32.500 -0.031 0.000 0.732 45 K HN 0.498 nan 8.250 nan 0.000 0.451 46 K N 0.482 120.869 120.400 -0.021 0.000 2.532 46 K HA 0.189 4.509 4.320 0.001 0.000 0.265 46 K C -0.796 175.797 176.600 -0.012 0.000 0.948 46 K CA -0.778 55.501 56.287 -0.014 0.000 0.842 46 K CB 2.161 34.651 32.500 -0.017 0.000 1.392 46 K HN -0.207 nan 8.250 nan 0.000 0.436 47 R N 2.995 123.494 120.500 -0.001 0.000 2.583 47 R HA -0.002 4.339 4.340 0.001 0.000 0.274 47 R C -0.269 176.024 176.300 -0.012 0.000 0.998 47 R CA 0.019 56.123 56.100 0.007 0.000 1.081 47 R CB 0.228 30.540 30.300 0.019 0.000 0.940 47 R HN 0.450 nan 8.270 nan 0.000 0.413 48 I N 4.298 124.854 120.570 -0.023 0.000 2.396 48 I HA 0.082 4.252 4.170 0.001 0.000 0.292 48 I C 1.322 177.429 176.117 -0.018 0.000 0.999 48 I CA 0.055 61.301 61.300 -0.090 0.000 1.310 48 I CB 1.526 39.370 38.000 -0.260 0.000 1.404 48 I HN 0.821 nan 8.210 nan 0.000 0.496 49 T N -0.123 114.420 114.554 -0.019 0.000 3.016 49 T HA 0.209 4.559 4.350 0.001 0.000 0.271 49 T C 0.366 175.123 174.700 0.095 0.000 0.968 49 T CA -0.172 61.966 62.100 0.064 0.000 0.891 49 T CB 0.163 69.052 68.868 0.034 0.000 1.149 49 T HN 0.606 nan 8.240 nan 0.000 0.524 50 S N 0.267 115.977 115.700 0.017 0.000 2.543 50 S HA 0.461 4.932 4.470 0.001 0.000 0.274 50 S C 0.654 175.217 174.600 -0.061 0.000 1.149 50 S CA -0.954 57.285 58.200 0.066 0.000 0.866 50 S CB 0.561 63.787 63.200 0.043 0.000 1.111 50 S HN 0.157 nan 8.310 nan 0.000 0.457 51 I N 0.960 121.565 120.570 0.060 0.000 2.300 51 I HA -0.199 3.972 4.170 0.001 0.000 0.252 51 I C 1.602 177.680 176.117 -0.065 0.000 1.119 51 I CA 1.409 62.696 61.300 -0.023 0.000 1.384 51 I CB -0.697 37.357 38.000 0.089 0.000 1.062 51 I HN 0.638 nan 8.210 nan 0.000 0.426 52 D N 1.127 121.508 120.400 -0.033 0.000 2.218 52 D HA -0.183 4.458 4.640 0.001 0.000 0.204 52 D C 2.173 178.445 176.300 -0.048 0.000 0.976 52 D CA 1.219 55.202 54.000 -0.029 0.000 0.853 52 D CB -0.201 40.590 40.800 -0.015 0.000 0.939 52 D HN 0.579 nan 8.370 nan 0.000 0.481 53 Q N -0.192 119.560 119.800 -0.080 0.000 2.378 53 Q HA 0.090 4.431 4.340 0.001 0.000 0.205 53 Q C 0.485 176.433 176.000 -0.087 0.000 0.954 53 Q CA 0.150 55.903 55.803 -0.084 0.000 0.901 53 Q CB 0.326 29.003 28.738 -0.101 0.000 0.981 53 Q HN 0.261 nan 8.270 nan 0.000 0.483 54 L N 3.639 124.800 121.223 -0.103 0.000 2.313 54 L HA 0.239 4.580 4.340 0.001 0.000 0.282 54 L C -1.940 174.949 176.870 0.032 0.000 1.092 54 L CA -1.913 52.897 54.840 -0.050 0.000 0.831 54 L CB 0.189 42.182 42.059 -0.111 0.000 1.159 54 L HN -0.038 nan 8.230 nan 0.000 0.442 55 P HA 0.099 nan 4.420 nan 0.000 0.272 55 P C -0.348 177.047 177.300 0.158 0.000 1.223 55 P CA -0.410 62.721 63.100 0.051 0.000 0.784 55 P CB 0.869 32.538 31.700 -0.052 0.000 0.923 56 E N 0.233 120.513 120.200 0.133 0.000 2.425 56 E HA 0.105 4.455 4.350 0.001 0.000 0.258 56 E C -0.729 176.038 176.600 0.278 0.000 1.151 56 E CA 0.410 56.940 56.400 0.217 0.000 0.958 56 E CB 0.344 30.144 29.700 0.167 0.000 0.968 56 E HN 0.427 nan 8.360 nan 0.000 0.451 57 W N 0.849 122.189 121.300 0.066 0.000 2.874 57 W HA 0.276 4.936 4.660 0.001 0.000 0.403 57 W C -1.457 174.990 176.519 -0.120 0.000 1.144 57 W CA -0.426 56.868 57.345 -0.085 0.000 1.175 57 W CB 0.527 29.807 29.460 -0.300 0.000 1.483 57 W HN 0.694 nan 8.180 nan 0.000 0.591 58 N N 0.629 119.127 118.700 -0.336 0.000 3.116 58 N HA 0.601 5.342 4.740 0.001 0.000 0.244 58 N C -1.540 173.574 175.510 -0.661 0.000 1.485 58 N CA -0.394 52.304 53.050 -0.586 0.000 0.884 58 N CB 2.602 40.623 38.487 -0.778 0.000 1.415 58 N HN 0.460 nan 8.380 nan 0.000 0.524 59 F N -2.193 117.325 119.950 -0.720 0.000 2.831 59 F HA 0.456 4.983 4.527 0.001 0.000 0.318 59 F C -1.373 174.199 175.800 -0.380 0.000 1.174 59 F CA -1.079 56.578 58.000 -0.571 0.000 0.918 59 F CB 0.750 39.354 39.000 -0.660 0.000 1.364 59 F HN 0.287 nan 8.300 nan 0.000 0.475 60 D N 1.062 121.427 120.400 -0.059 0.000 2.435 60 D HA 0.242 4.883 4.640 0.001 0.000 0.230 60 D C 1.351 177.656 176.300 0.008 0.000 1.215 60 D CA 0.381 54.322 54.000 -0.099 0.000 0.947 60 D CB 1.044 41.834 40.800 -0.016 0.000 1.048 60 D HN 0.871 nan 8.370 nan 0.000 0.512 61 G N 2.385 111.022 108.800 -0.272 0.000 2.516 61 G HA2 -0.284 3.677 3.960 0.001 0.000 0.221 61 G HA3 -0.284 3.677 3.960 0.001 0.000 0.221 61 G C 1.448 176.370 174.900 0.036 0.000 1.107 61 G CA 1.092 46.138 45.100 -0.089 0.000 0.747 61 G HN 0.542 nan 8.290 nan 0.000 0.567 62 S N -0.203 115.490 115.700 -0.012 0.000 2.461 62 S HA 0.057 4.527 4.470 0.001 0.000 0.228 62 S C 2.083 176.697 174.600 0.023 0.000 1.005 62 S CA 1.230 59.427 58.200 -0.005 0.000 0.942 62 S CB -0.032 63.151 63.200 -0.028 0.000 0.776 62 S HN 0.139 nan 8.310 nan 0.000 0.514 63 S N 1.335 117.067 115.700 0.053 0.000 2.575 63 S HA 0.118 4.588 4.470 0.001 0.000 0.215 63 S C 1.297 175.926 174.600 0.047 0.000 0.966 63 S CA 0.671 58.898 58.200 0.045 0.000 0.911 63 S CB 0.236 63.467 63.200 0.051 0.000 0.780 63 S HN 0.902 nan 8.310 nan 0.000 0.514 64 T N -1.471 113.133 114.554 0.083 0.000 3.209 64 T HA 0.268 4.619 4.350 0.001 0.000 0.295 64 T C 0.213 174.900 174.700 -0.020 0.000 0.977 64 T CA -0.362 61.762 62.100 0.040 0.000 0.922 64 T CB -0.233 68.717 68.868 0.136 0.000 1.152 64 T HN 0.110 nan 8.240 nan 0.000 0.527 65 N N 1.672 120.372 118.700 -0.001 0.000 2.756 65 N HA -0.171 4.570 4.740 0.001 0.000 0.248 65 N C 0.270 175.796 175.510 0.027 0.000 1.062 65 N CA 1.034 54.076 53.050 -0.014 0.000 0.696 65 N CB -1.382 37.056 38.487 -0.080 0.000 0.946 65 N HN 0.841 nan 8.380 nan 0.000 0.548 66 Q N -1.827 118.034 119.800 0.101 0.000 2.143 66 Q HA 0.480 4.820 4.340 0.001 0.000 0.242 66 Q C 0.115 176.178 176.000 0.105 0.000 0.790 66 Q CA 0.561 56.491 55.803 0.211 0.000 0.954 66 Q CB 1.154 30.023 28.738 0.218 0.000 1.155 66 Q HN 0.442 nan 8.270 nan 0.000 0.474 67 A N 0.835 123.668 122.820 0.021 0.000 2.593 67 A HA 0.618 4.939 4.320 0.001 0.000 0.290 67 A C -2.477 175.049 177.584 -0.097 0.000 1.126 67 A CA -1.079 50.917 52.037 -0.067 0.000 0.695 67 A CB 0.929 19.852 19.000 -0.128 0.000 1.290 67 A HN -0.132 nan 8.150 nan 0.000 0.414 68 P HA 0.264 nan 4.420 nan 0.000 0.252 68 P C 0.663 177.831 177.300 -0.219 0.000 1.211 68 P CA 1.150 64.097 63.100 -0.253 0.000 0.824 68 P CB 0.799 32.196 31.700 -0.505 0.000 1.077 69 G N 0.057 108.723 108.800 -0.223 0.000 2.151 69 G HA2 -0.063 3.897 3.960 0.001 0.000 0.156 69 G HA3 -0.063 3.897 3.960 0.001 0.000 0.156 69 G C -0.177 174.776 174.900 0.089 0.000 1.017 69 G CA -0.115 44.967 45.100 -0.030 0.000 0.686 69 G HN 0.680 nan 8.290 nan 0.000 0.503 74 I N 2.177 122.274 120.570 -0.790 0.000 2.648 74 I HA 0.494 4.664 4.170 0.001 0.000 0.304 74 I C -0.482 175.115 176.117 -0.867 0.000 1.009 74 I CA -0.658 60.196 61.300 -0.744 0.000 1.114 74 I CB 1.206 38.696 38.000 -0.851 0.000 1.293 74 I HN 0.170 nan 8.210 nan 0.000 0.449 75 Y N 4.259 124.352 120.300 -0.344 0.000 2.420 75 Y HA 0.625 5.175 4.550 0.001 0.000 0.334 75 Y C -0.495 175.384 175.900 -0.035 0.000 1.094 75 Y CA -0.677 57.323 58.100 -0.167 0.000 1.126 75 Y CB 1.210 39.631 38.460 -0.064 0.000 1.217 75 Y HN 0.205 nan 8.280 nan 0.000 0.462 76 L N 3.594 124.917 121.223 0.167 0.000 2.294 76 L HA 0.469 4.809 4.340 0.001 0.000 0.283 76 L C -0.575 176.473 176.870 0.297 0.000 1.015 76 L CA -0.577 54.396 54.840 0.221 0.000 0.831 76 L CB 1.047 43.235 42.059 0.214 0.000 1.217 76 L HN 0.465 nan 8.230 nan 0.000 0.420 77 K N 4.813 125.375 120.400 0.271 0.000 2.281 77 K HA 0.375 4.696 4.320 0.001 0.000 0.272 77 K C -2.421 174.282 176.600 0.172 0.000 1.048 77 K CA -1.775 54.621 56.287 0.182 0.000 0.898 77 K CB 1.266 33.795 32.500 0.048 0.000 1.128 77 K HN 0.155 nan 8.250 nan 0.000 0.460 78 P HA -0.107 nan 4.420 nan 0.000 0.262 78 P C -0.055 177.286 177.300 0.069 0.000 1.182 78 P CA 0.122 63.251 63.100 0.047 0.000 0.761 78 P CB 0.890 32.590 31.700 0.001 0.000 0.795 79 V N 2.148 122.108 119.914 0.078 0.000 3.250 79 V HA 0.439 4.560 4.120 0.001 0.000 0.240 79 V C 0.479 176.628 176.094 0.091 0.000 1.275 79 V CA 1.212 63.576 62.300 0.106 0.000 1.206 79 V CB 0.478 32.388 31.823 0.145 0.000 0.976 79 V HN 0.673 nan 8.190 nan 0.000 0.467 80 A N -0.077 122.790 122.820 0.077 0.000 2.606 80 A HA 0.816 5.136 4.320 0.001 0.000 0.293 80 A C -1.777 175.780 177.584 -0.045 0.000 1.082 80 A CA -0.414 51.608 52.037 -0.024 0.000 0.685 80 A CB 1.679 20.681 19.000 0.004 0.000 1.284 80 A HN 0.572 nan 8.150 nan 0.000 0.408 81 Y N -1.266 118.733 120.300 -0.501 0.000 2.571 81 Y HA 0.857 5.408 4.550 0.001 0.000 0.341 81 Y C -1.687 173.826 175.900 -0.646 0.000 1.076 81 Y CA -1.561 56.308 58.100 -0.385 0.000 1.029 81 Y CB 0.870 39.227 38.460 -0.172 0.000 1.308 81 Y HN 0.692 nan 8.280 nan 0.000 0.461 82 Y N 0.497 120.829 120.300 0.052 0.000 2.615 82 Y HA 0.665 5.216 4.550 0.001 0.000 0.341 82 Y C -2.729 173.268 175.900 0.161 0.000 1.089 82 Y CA -3.080 55.028 58.100 0.012 0.000 1.049 82 Y CB 1.917 40.444 38.460 0.110 0.000 1.296 82 Y HN 0.388 nan 8.280 nan 0.000 0.470 83 P HA -0.034 nan 4.420 nan 0.000 0.268 83 P C -0.658 176.903 177.300 0.436 0.000 1.204 83 P CA 0.126 63.389 63.100 0.272 0.000 0.768 83 P CB 0.549 32.240 31.700 -0.015 0.000 0.842 84 D N 4.867 125.508 120.400 0.402 0.000 2.338 84 D HA 0.060 4.700 4.640 0.001 0.000 0.255 84 D C -1.520 174.817 176.300 0.062 0.000 1.237 84 D CA -1.890 52.307 54.000 0.329 0.000 0.883 84 D CB 0.718 41.707 40.800 0.314 0.000 1.087 84 D HN 0.154 nan 8.370 nan 0.000 0.485 85 P HA -0.030 nan 4.420 nan 0.000 0.226 85 P C 0.799 177.536 177.300 -0.938 0.000 1.153 85 P CA 0.750 63.255 63.100 -0.991 0.000 0.777 85 P CB 0.094 30.963 31.700 -1.384 0.000 0.794 86 F N -0.478 119.343 119.950 -0.216 0.000 2.243 86 F HA 0.169 4.696 4.527 0.001 0.000 0.287 86 F C 2.476 178.224 175.800 -0.087 0.000 1.067 86 F CA 0.686 58.603 58.000 -0.139 0.000 1.304 86 F CB -0.869 38.098 39.000 -0.054 0.000 1.087 86 F HN -0.329 nan 8.300 nan 0.000 0.513 87 R N 0.444 121.049 120.500 0.175 0.000 2.189 87 R HA 0.051 4.392 4.340 0.001 0.000 0.218 87 R C 0.618 176.952 176.300 0.056 0.000 1.074 87 R CA 0.278 56.449 56.100 0.118 0.000 0.991 87 R CB -0.207 30.188 30.300 0.157 0.000 0.883 87 R HN 0.262 nan 8.270 nan 0.000 0.457 88 R N -1.601 118.904 120.500 0.009 0.000 3.596 88 R HA -0.283 4.057 4.340 0.001 0.000 0.573 88 R C 0.833 177.213 176.300 0.132 0.000 0.241 88 R CA 0.985 57.104 56.100 0.032 0.000 1.773 88 R CB -1.535 28.710 30.300 -0.092 0.000 0.930 88 R HN 0.501 nan 8.270 nan 0.000 0.597 89 G N -0.108 108.780 108.800 0.146 0.000 2.575 89 G HA2 -0.316 3.645 3.960 0.001 0.000 0.267 89 G HA3 -0.316 3.645 3.960 0.001 0.000 0.267 89 G C -0.122 174.857 174.900 0.132 0.000 1.264 89 G CA 0.617 45.787 45.100 0.117 0.000 0.935 89 G HN 0.713 nan 8.290 nan 0.000 0.568 90 D N 1.847 122.306 120.400 0.099 0.000 2.319 90 D HA 0.101 4.741 4.640 0.001 0.000 0.230 90 D C 0.933 177.302 176.300 0.116 0.000 1.094 90 D CA 0.020 54.077 54.000 0.095 0.000 0.856 90 D CB -0.286 40.553 40.800 0.066 0.000 0.915 90 D HN 0.298 nan 8.370 nan 0.000 0.517 91 N N 1.209 119.991 118.700 0.137 0.000 2.503 91 N HA 0.216 4.956 4.740 0.001 0.000 0.267 91 N C 0.299 175.934 175.510 0.208 0.000 1.214 91 N CA -0.015 53.128 53.050 0.155 0.000 0.959 91 N CB 1.891 40.468 38.487 0.150 0.000 1.142 91 N HN 0.190 nan 8.380 nan 0.000 0.455 92 I N -1.573 119.131 120.570 0.223 0.000 2.894 92 I HA 0.435 4.605 4.170 0.001 0.000 0.302 92 I C -1.465 174.829 176.117 0.295 0.000 1.188 92 I CA -0.783 60.683 61.300 0.277 0.000 1.014 92 I CB 2.105 40.269 38.000 0.273 0.000 1.242 92 I HN 0.027 nan 8.210 nan 0.000 0.430 93 V N 5.995 126.122 119.914 0.355 0.000 2.435 93 V HA 0.448 4.568 4.120 0.001 0.000 0.290 93 V C -0.157 176.086 176.094 0.249 0.000 1.030 93 V CA -0.565 61.924 62.300 0.314 0.000 0.881 93 V CB 1.628 33.703 31.823 0.420 0.000 0.983 93 V HN 0.524 nan 8.190 nan 0.000 0.445 94 V N 5.991 125.948 119.914 0.072 0.000 2.378 94 V HA 0.348 4.468 4.120 0.001 0.000 0.288 94 V C -0.278 175.771 176.094 -0.075 0.000 1.016 94 V CA -0.598 61.655 62.300 -0.078 0.000 0.840 94 V CB 1.582 33.081 31.823 -0.540 0.000 0.994 94 V HN 0.675 nan 8.190 nan 0.000 0.431 95 L N 5.891 127.147 121.223 0.056 0.000 2.385 95 L HA 0.681 5.022 4.340 0.001 0.000 0.281 95 L C 0.436 177.351 176.870 0.076 0.000 1.106 95 L CA 0.332 55.222 54.840 0.084 0.000 0.856 95 L CB 0.393 42.567 42.059 0.191 0.000 1.186 95 L HN 0.740 nan 8.230 nan 0.000 0.453 96 A N 4.805 127.694 122.820 0.115 0.000 2.337 96 A HA 0.896 5.216 4.320 0.001 0.000 0.329 96 A C -0.310 177.389 177.584 0.191 0.000 1.146 96 A CA -0.200 51.938 52.037 0.169 0.000 0.800 96 A CB 1.048 20.207 19.000 0.265 0.000 1.220 96 A HN 0.993 nan 8.150 nan 0.000 0.472 97 A N 0.582 123.523 122.820 0.201 0.000 2.304 97 A HA 0.546 4.866 4.320 0.001 0.000 0.301 97 A C -0.167 177.524 177.584 0.178 0.000 1.132 97 A CA -0.327 51.809 52.037 0.165 0.000 0.819 97 A CB 0.210 19.342 19.000 0.220 0.000 1.094 97 A HN 0.964 nan 8.150 nan 0.000 0.492 98 C N 1.755 121.056 119.300 0.001 0.000 2.265 98 C HA 0.537 4.997 4.460 0.001 0.000 0.332 98 C C -0.613 174.250 174.990 -0.212 0.000 1.248 98 C CA -0.234 58.783 59.018 -0.002 0.000 1.727 98 C CB -2.035 25.732 27.740 0.046 0.000 2.348 98 C HN 0.666 nan 8.230 nan 0.000 0.519 99 Y N 2.751 123.055 120.300 0.008 0.000 2.364 99 Y HA 0.342 4.892 4.550 0.001 0.000 0.340 99 Y C 0.828 176.726 175.900 -0.003 0.000 0.975 99 Y CA -0.596 57.492 58.100 -0.019 0.000 1.089 99 Y CB 0.934 39.366 38.460 -0.047 0.000 1.192 99 Y HN 0.622 nan 8.280 nan 0.000 0.454 100 N N 2.362 121.102 118.700 0.068 0.000 2.326 100 N HA -0.070 4.671 4.740 0.001 0.000 0.239 100 N C 0.810 176.353 175.510 0.055 0.000 1.301 100 N CA 0.078 53.156 53.050 0.046 0.000 0.909 100 N CB 0.476 38.961 38.487 -0.002 0.000 1.156 100 N HN 0.745 nan 8.380 nan 0.000 0.462 101 N N 0.687 119.416 118.700 0.049 0.000 2.519 101 N HA -0.144 4.596 4.740 0.001 0.000 0.186 101 N C -0.021 175.436 175.510 -0.087 0.000 1.062 101 N CA 0.778 53.796 53.050 -0.052 0.000 0.910 101 N CB -0.189 38.318 38.487 0.033 0.000 0.958 101 N HN 0.422 nan 8.380 nan 0.000 0.445 102 D N 0.676 121.051 120.400 -0.041 0.000 2.178 102 D HA -0.029 4.611 4.640 0.001 0.000 0.201 102 D C 1.661 177.929 176.300 -0.053 0.000 0.980 102 D CA 1.800 55.777 54.000 -0.039 0.000 0.842 102 D CB -0.425 40.364 40.800 -0.018 0.000 0.948 102 D HN 0.538 nan 8.370 nan 0.000 0.472 103 G N -0.150 108.624 108.800 -0.044 0.000 2.213 103 G HA2 -0.238 3.723 3.960 0.001 0.000 0.226 103 G HA3 -0.238 3.723 3.960 0.001 0.000 0.226 103 G C 0.546 175.488 174.900 0.071 0.000 0.992 103 G CA 0.387 45.464 45.100 -0.038 0.000 0.632 103 G HN 0.503 nan 8.290 nan 0.000 0.511 104 T N 0.645 115.231 114.554 0.054 0.000 2.913 104 T HA 0.545 4.896 4.350 0.001 0.000 0.297 104 T C -2.593 172.121 174.700 0.023 0.000 1.029 104 T CA -1.330 60.796 62.100 0.043 0.000 1.104 104 T CB 1.855 70.724 68.868 0.001 0.000 0.964 104 T HN 0.094 nan 8.240 nan 0.000 0.532 105 P HA 0.185 nan 4.420 nan 0.000 0.271 105 P C 0.188 177.349 177.300 -0.231 0.000 1.233 105 P CA -0.331 62.502 63.100 -0.445 0.000 0.764 105 P CB 0.177 31.651 31.700 -0.377 0.000 0.825 106 N N 3.129 121.692 118.700 -0.227 0.000 2.226 106 N HA -0.153 4.588 4.740 0.001 0.000 0.232 106 N C 1.236 176.683 175.510 -0.105 0.000 1.255 106 N CA 0.649 53.638 53.050 -0.102 0.000 0.855 106 N CB 0.472 38.942 38.487 -0.028 0.000 1.095 106 N HN 0.214 nan 8.380 nan 0.000 0.444 107 K N 0.874 121.188 120.400 -0.143 0.000 2.107 107 K HA -0.229 4.091 4.320 0.001 0.000 0.211 107 K C 0.736 177.082 176.600 -0.424 0.000 1.049 107 K CA 1.777 57.840 56.287 -0.372 0.000 0.927 107 K CB -0.313 31.728 32.500 -0.766 0.000 0.714 107 K HN 0.553 nan 8.250 nan 0.000 0.452 108 F N 0.056 119.934 119.950 -0.120 0.000 2.641 108 F HA 0.137 4.665 4.527 0.001 0.000 0.302 108 F C 0.520 176.014 175.800 -0.510 0.000 1.098 108 F CA -0.718 57.084 58.000 -0.329 0.000 1.318 108 F CB 0.059 38.930 39.000 -0.216 0.000 1.035 108 F HN -0.098 nan 8.300 nan 0.000 0.551 109 N N 0.896 119.477 118.700 -0.199 0.000 2.437 109 N HA 0.021 4.761 4.740 0.001 0.000 0.243 109 N C 0.206 175.689 175.510 -0.046 0.000 1.041 109 N CA 0.213 53.134 53.050 -0.215 0.000 0.940 109 N CB 0.115 38.423 38.487 -0.298 0.000 1.133 109 N HN 0.154 nan 8.380 nan 0.000 0.506 110 H N 2.156 121.219 119.070 -0.013 0.000 2.672 110 H HA 0.168 4.725 4.556 0.001 0.000 0.277 110 H C 1.452 176.729 175.328 -0.084 0.000 1.074 110 H CA -0.115 55.952 56.048 0.031 0.000 1.173 110 H CB 0.454 30.317 29.762 0.168 0.000 1.558 110 H HN 0.565 nan 8.280 nan 0.000 0.539 111 R N 0.228 120.555 120.500 -0.288 0.000 2.073 111 R HA -0.135 4.205 4.340 0.001 0.000 0.229 111 R C 1.869 178.097 176.300 -0.120 0.000 1.120 111 R CA 1.203 56.919 56.100 -0.639 0.000 0.967 111 R CB 0.009 29.765 30.300 -0.906 0.000 0.862 111 R HN 0.260 nan 8.270 nan 0.000 0.436 112 H N 0.448 119.463 119.070 -0.090 0.000 2.293 112 H HA -0.121 4.435 4.556 0.001 0.000 0.300 112 H C 1.879 177.234 175.328 0.044 0.000 1.082 112 H CA 2.234 58.299 56.048 0.028 0.000 1.308 112 H CB -0.091 29.703 29.762 0.054 0.000 1.375 112 H HN 0.241 nan 8.280 nan 0.000 0.495 113 E N 0.270 120.492 120.200 0.036 0.000 2.049 113 E HA -0.211 4.140 4.350 0.001 0.000 0.198 113 E C 2.331 178.889 176.600 -0.069 0.000 1.007 113 E CA 1.703 58.088 56.400 -0.025 0.000 0.809 113 E CB -0.717 29.006 29.700 0.037 0.000 0.749 113 E HN 0.557 nan 8.360 nan 0.000 0.450 114 A N 0.788 123.598 122.820 -0.015 0.000 1.883 114 A HA -0.167 4.153 4.320 0.001 0.000 0.217 114 A C 2.481 180.007 177.584 -0.097 0.000 1.186 114 A CA 2.595 54.585 52.037 -0.079 0.000 0.624 114 A CB -1.289 17.804 19.000 0.155 0.000 0.822 114 A HN 0.421 nan 8.150 nan 0.000 0.444 115 A N -0.112 122.765 122.820 0.096 0.000 1.903 115 A HA -0.292 4.028 4.320 0.001 0.000 0.219 115 A C 2.084 179.704 177.584 0.060 0.000 1.191 115 A CA 2.258 54.406 52.037 0.185 0.000 0.638 115 A CB -0.628 18.426 19.000 0.089 0.000 0.823 115 A HN 0.601 nan 8.150 nan 0.000 0.451 116 K N -0.758 119.587 120.400 -0.091 0.000 2.034 116 K HA -0.191 4.129 4.320 0.001 0.000 0.214 116 K C 1.926 178.505 176.600 -0.035 0.000 1.051 116 K CA 1.815 58.051 56.287 -0.085 0.000 0.931 116 K CB -0.515 31.912 32.500 -0.123 0.000 0.715 116 K HN 0.468 nan 8.250 nan 0.000 0.446 117 L N -0.208 120.959 121.223 -0.093 0.000 2.012 117 L HA -0.199 4.141 4.340 0.001 0.000 0.210 117 L C 2.334 179.239 176.870 0.059 0.000 1.073 117 L CA 1.301 56.109 54.840 -0.053 0.000 0.748 117 L CB -0.378 41.565 42.059 -0.194 0.000 0.891 117 L HN 0.093 nan 8.230 nan 0.000 0.431 118 F N -0.368 119.696 119.950 0.191 0.000 2.171 118 F HA -0.189 4.338 4.527 0.001 0.000 0.300 118 F C 2.507 178.398 175.800 0.153 0.000 1.090 118 F CA 0.975 59.099 58.000 0.205 0.000 1.293 118 F CB -1.188 37.937 39.000 0.207 0.000 1.013 118 F HN 0.030 nan 8.300 nan 0.000 0.486 119 A N 0.008 122.981 122.820 0.256 0.000 1.898 119 A HA 0.024 4.344 4.320 0.001 0.000 0.216 119 A C 2.465 180.096 177.584 0.079 0.000 1.181 119 A CA 1.569 53.696 52.037 0.149 0.000 0.620 119 A CB -1.265 17.793 19.000 0.096 0.000 0.819 119 A HN 0.281 nan 8.150 nan 0.000 0.442 120 A N -0.680 122.152 122.820 0.020 0.000 1.865 120 A HA -0.200 4.121 4.320 0.001 0.000 0.217 120 A C 1.725 179.197 177.584 -0.187 0.000 1.191 120 A CA 1.480 53.435 52.037 -0.137 0.000 0.623 120 A CB -0.896 17.945 19.000 -0.265 0.000 0.826 120 A HN 0.665 nan 8.150 nan 0.000 0.444 121 H N -0.513 118.613 119.070 0.094 0.000 2.610 121 H HA 0.173 4.729 4.556 0.001 0.000 0.302 121 H C 1.098 176.497 175.328 0.118 0.000 1.063 121 H CA 0.216 56.324 56.048 0.099 0.000 1.159 121 H CB 0.036 29.864 29.762 0.110 0.000 1.427 121 H HN 0.564 nan 8.280 nan 0.000 0.553 122 K N 0.569 121.074 120.400 0.174 0.000 2.107 122 K HA -0.201 4.120 4.320 0.001 0.000 0.211 122 K C 1.271 177.941 176.600 0.117 0.000 1.049 122 K CA 1.885 58.261 56.287 0.148 0.000 0.927 122 K CB 0.178 32.739 32.500 0.101 0.000 0.714 122 K HN 0.259 nan 8.250 nan 0.000 0.452 123 D N 0.365 120.820 120.400 0.091 0.000 2.144 123 D HA -0.139 4.502 4.640 0.001 0.000 0.199 123 D C 1.676 177.999 176.300 0.039 0.000 0.984 123 D CA 1.120 55.153 54.000 0.055 0.000 0.834 123 D CB -0.076 40.747 40.800 0.039 0.000 0.955 123 D HN 0.259 nan 8.370 nan 0.000 0.465 124 E N 0.465 120.708 120.200 0.072 0.000 2.204 124 E HA -0.065 4.285 4.350 0.001 0.000 0.194 124 E C -0.243 176.336 176.600 -0.036 0.000 0.989 124 E CA 0.268 56.678 56.400 0.017 0.000 0.824 124 E CB 0.032 29.764 29.700 0.053 0.000 0.756 124 E HN 0.256 nan 8.360 nan 0.000 0.477 125 E N 0.289 120.506 120.200 0.029 0.000 2.252 125 E HA -0.220 4.130 4.350 0.001 0.000 0.199 125 E C -0.704 175.858 176.600 -0.063 0.000 1.352 125 E CA 0.138 56.552 56.400 0.024 0.000 0.682 125 E CB -1.852 27.815 29.700 -0.055 0.000 1.142 125 E HN 0.385 nan 8.360 nan 0.000 0.367 126 I N -0.680 119.901 120.570 0.019 0.000 2.752 126 I HA 0.124 4.295 4.170 0.001 0.000 0.287 126 I C 0.639 176.728 176.117 -0.046 0.000 1.188 126 I CA 0.278 61.495 61.300 -0.138 0.000 1.427 126 I CB 0.193 38.090 38.000 -0.172 0.000 1.365 126 I HN 0.056 nan 8.210 nan 0.000 0.585 127 W N 5.526 126.517 121.300 -0.515 0.000 2.666 127 W HA 0.601 5.261 4.660 0.001 0.000 0.334 127 W C -0.809 175.317 176.519 -0.655 0.000 1.051 127 W CA -1.045 56.037 57.345 -0.439 0.000 1.224 127 W CB 1.095 30.428 29.460 -0.211 0.000 1.405 127 W HN 0.182 nan 8.180 nan 0.000 0.513 128 F N 0.915 120.934 119.950 0.115 0.000 2.561 128 F HA 0.789 5.316 4.527 0.001 0.000 0.321 128 F C 0.714 176.480 175.800 -0.057 0.000 1.065 128 F CA -1.440 56.568 58.000 0.013 0.000 0.934 128 F CB 2.151 41.152 39.000 0.002 0.000 1.215 128 F HN 0.319 nan 8.300 nan 0.000 0.471 129 G N 2.619 111.486 108.800 0.112 0.000 2.744 129 G HA2 0.615 4.575 3.960 0.001 0.000 0.286 129 G HA3 0.615 4.575 3.960 0.001 0.000 0.286 129 G C -1.581 173.314 174.900 -0.009 0.000 1.497 129 G CA -0.583 44.516 45.100 -0.003 0.000 1.070 129 G HN 0.522 nan 8.290 nan 0.000 0.539 130 L N 1.343 122.541 121.223 -0.041 0.000 2.343 130 L HA 0.511 4.852 4.340 0.001 0.000 0.275 130 L C 0.019 176.813 176.870 -0.126 0.000 1.056 130 L CA -0.756 54.031 54.840 -0.087 0.000 0.804 130 L CB 1.987 43.955 42.059 -0.151 0.000 1.203 130 L HN 0.499 nan 8.230 nan 0.000 0.440 131 E N 2.301 122.427 120.200 -0.124 0.000 2.173 131 E HA 0.172 4.522 4.350 0.001 0.000 0.249 131 E C -0.879 175.570 176.600 -0.252 0.000 0.923 131 E CA -0.528 55.767 56.400 -0.175 0.000 0.754 131 E CB 1.444 31.067 29.700 -0.127 0.000 1.177 131 E HN 0.312 nan 8.360 nan 0.000 0.430 132 Q N 3.011 122.548 119.800 -0.438 0.000 2.323 132 Q HA 0.070 4.410 4.340 0.001 0.000 0.257 132 Q C -0.793 175.082 176.000 -0.209 0.000 1.022 132 Q CA 0.306 55.849 55.803 -0.433 0.000 0.919 132 Q CB 0.498 28.693 28.738 -0.905 0.000 1.220 132 Q HN 0.324 nan 8.270 nan 0.000 0.427 133 E N 3.584 123.760 120.200 -0.040 0.000 2.242 133 E HA 0.436 4.787 4.350 0.001 0.000 0.275 133 E C -1.049 175.644 176.600 0.156 0.000 1.002 133 E CA -0.717 55.694 56.400 0.019 0.000 0.841 133 E CB 1.081 30.748 29.700 -0.055 0.000 1.109 133 E HN 0.663 nan 8.360 nan 0.000 0.394 134 Y N -1.969 118.289 120.300 -0.070 0.000 2.655 134 Y HA 0.674 5.224 4.550 0.001 0.000 0.336 134 Y C -0.821 175.026 175.900 -0.088 0.000 1.154 134 Y CA -1.173 56.805 58.100 -0.202 0.000 1.055 134 Y CB 1.469 39.639 38.460 -0.484 0.000 1.295 134 Y HN 0.193 nan 8.280 nan 0.000 0.465 135 T N 2.617 117.154 114.554 -0.028 0.000 2.886 135 T HA 0.532 4.882 4.350 0.001 0.000 0.292 135 T C -0.780 173.961 174.700 0.068 0.000 1.012 135 T CA -0.741 61.340 62.100 -0.032 0.000 0.982 135 T CB 1.383 70.264 68.868 0.022 0.000 1.018 135 T HN 0.613 nan 8.240 nan 0.000 0.451 136 L N 2.625 123.813 121.223 -0.057 0.000 2.375 136 L HA 0.672 5.012 4.340 0.001 0.000 0.271 136 L C -0.881 175.880 176.870 -0.182 0.000 1.107 136 L CA -0.605 54.214 54.840 -0.036 0.000 0.806 136 L CB 0.612 42.634 42.059 -0.061 0.000 1.146 136 L HN 0.579 nan 8.230 nan 0.000 0.447 137 F N -0.584 119.322 119.950 -0.073 0.000 2.601 137 F HA 0.276 4.803 4.527 0.001 0.000 0.309 137 F C 0.181 176.026 175.800 0.075 0.000 1.089 137 F CA -0.961 57.013 58.000 -0.044 0.000 0.940 137 F CB 1.691 40.632 39.000 -0.098 0.000 1.273 137 F HN 0.392 nan 8.300 nan 0.000 0.450 138 D N 1.390 121.939 120.400 0.248 0.000 2.406 138 D HA 0.003 4.644 4.640 0.001 0.000 0.234 138 D C 1.241 177.612 176.300 0.119 0.000 1.196 138 D CA 0.334 54.463 54.000 0.216 0.000 0.881 138 D CB 0.549 41.468 40.800 0.198 0.000 1.205 138 D HN 0.361 nan 8.370 nan 0.000 0.453 139 M N 0.974 120.562 119.600 -0.019 0.000 2.435 139 M HA -0.171 4.309 4.480 0.001 0.000 0.262 139 M C 0.652 176.737 176.300 -0.358 0.000 1.065 139 M CA 1.277 56.428 55.300 -0.247 0.000 1.076 139 M CB -0.554 31.780 32.600 -0.443 0.000 1.403 139 M HN 0.435 nan 8.290 nan 0.000 0.454 140 Y N -0.336 119.990 120.300 0.043 0.000 2.524 140 Y HA 0.140 4.690 4.550 0.001 0.000 0.266 140 Y C 0.324 176.243 175.900 0.031 0.000 1.180 140 Y CA -0.906 57.206 58.100 0.021 0.000 1.244 140 Y CB -0.138 38.324 38.460 0.004 0.000 1.125 140 Y HN 0.261 nan 8.280 nan 0.000 0.524 141 D N 0.492 120.987 120.400 0.158 0.000 2.981 141 D HA -0.177 4.464 4.640 0.001 0.000 0.223 141 D C -1.037 175.432 176.300 0.281 0.000 1.151 141 D CA 1.062 55.156 54.000 0.156 0.000 0.827 141 D CB -0.752 40.060 40.800 0.020 0.000 1.101 141 D HN 0.381 nan 8.370 nan 0.000 0.426 142 D N -0.417 120.123 120.400 0.234 0.000 2.228 142 D HA 0.353 4.993 4.640 0.001 0.000 0.247 142 D C 0.726 176.865 176.300 -0.269 0.000 0.995 142 D CA -0.637 53.385 54.000 0.036 0.000 0.903 142 D CB 1.700 42.474 40.800 -0.043 0.000 1.205 142 D HN -0.211 nan 8.370 nan 0.000 0.459 143 V N 1.836 121.276 119.914 -0.790 0.000 2.617 143 V HA -0.174 3.947 4.120 0.001 0.000 0.304 143 V C 0.160 175.726 176.094 -0.881 0.000 1.040 143 V CA 0.221 61.645 62.300 -1.460 0.000 1.149 143 V CB -0.435 30.073 31.823 -2.191 0.000 0.914 143 V HN 0.436 nan 8.190 nan 0.000 0.487 144 Y N 4.487 124.308 120.300 -0.798 0.000 2.569 144 Y HA 0.401 4.952 4.550 0.001 0.000 0.332 144 Y C 1.302 176.987 175.900 -0.359 0.000 1.120 144 Y CA 1.190 59.056 58.100 -0.389 0.000 1.416 144 Y CB 0.259 38.581 38.460 -0.229 0.000 1.210 144 Y HN 0.957 nan 8.280 nan 0.000 0.528 145 G N 3.590 111.919 108.800 -0.785 0.000 2.205 145 G HA2 -0.330 3.631 3.960 0.001 0.000 0.261 145 G HA3 -0.330 3.631 3.960 0.001 0.000 0.261 145 G C -0.225 174.464 174.900 -0.352 0.000 0.980 145 G CA -0.091 44.660 45.100 -0.581 0.000 0.632 145 G HN 0.610 nan 8.290 nan 0.000 0.533 146 W N 1.725 122.646 121.300 -0.630 0.000 2.181 146 W HA 0.546 5.206 4.660 0.000 0.000 0.335 146 W C -1.507 174.819 176.519 -0.322 0.000 1.310 146 W CA -1.952 55.094 57.345 -0.498 0.000 1.226 146 W CB -0.477 28.667 29.460 -0.528 0.000 1.155 146 W HN -0.013 nan 8.180 nan 0.000 0.565 147 P HA -0.151 nan 4.420 nan 0.000 0.264 147 P C -0.426 176.826 177.300 -0.080 0.000 1.156 147 P CA 0.653 63.709 63.100 -0.074 0.000 0.756 147 P CB 0.280 31.931 31.700 -0.082 0.000 0.764 148 K N 2.745 123.102 120.400 -0.072 0.000 2.402 148 K HA 0.279 4.599 4.320 0.001 0.000 0.285 148 K C 1.396 177.947 176.600 -0.082 0.000 1.054 148 K CA 0.300 56.539 56.287 -0.080 0.000 1.001 148 K CB -0.449 32.009 32.500 -0.070 0.000 0.946 148 K HN 0.789 nan 8.250 nan 0.000 0.473 149 G N 2.370 111.108 108.800 -0.103 0.000 2.245 149 G HA2 -0.304 3.656 3.960 0.001 0.000 0.264 149 G HA3 -0.304 3.656 3.960 0.001 0.000 0.264 149 G C 0.507 175.325 174.900 -0.137 0.000 0.985 149 G CA 0.236 45.276 45.100 -0.101 0.000 0.625 149 G HN 0.866 nan 8.290 nan 0.000 0.536 150 G N -1.409 107.295 108.800 -0.160 0.000 3.135 150 G HA2 0.711 4.672 3.960 0.001 0.000 0.159 150 G HA3 0.711 4.672 3.960 0.001 0.000 0.159 150 G C -0.962 173.701 174.900 -0.394 0.000 1.244 150 G CA -0.770 44.227 45.100 -0.172 0.000 0.965 150 G HN 0.464 nan 8.290 nan 0.000 0.599 151 Y N 0.122 120.388 120.300 -0.056 0.000 2.562 151 Y HA 0.490 5.040 4.550 0.001 0.000 0.345 151 Y C -1.902 173.807 175.900 -0.319 0.000 1.045 151 Y CA -1.526 56.436 58.100 -0.230 0.000 1.028 151 Y CB 2.205 40.646 38.460 -0.032 0.000 1.297 151 Y HN 0.361 nan 8.280 nan 0.000 0.463 152 P HA 0.244 nan 4.420 nan 0.000 0.282 152 P C -0.450 176.870 177.300 0.032 0.000 1.286 152 P CA -0.325 62.604 63.100 -0.285 0.000 0.777 152 P CB 0.477 31.796 31.700 -0.634 0.000 1.184 153 A N 0.359 123.276 122.820 0.161 0.000 2.409 153 A HA 0.368 4.688 4.320 0.001 0.000 0.246 153 A C -2.012 175.729 177.584 0.262 0.000 1.099 153 A CA -0.734 51.406 52.037 0.170 0.000 0.789 153 A CB -1.853 17.218 19.000 0.120 0.000 1.053 153 A HN 0.426 nan 8.150 nan 0.000 0.503 154 P HA 0.214 nan 4.420 nan 0.000 0.274 154 P C -0.500 176.888 177.300 0.148 0.000 1.237 154 P CA -0.361 62.740 63.100 0.002 0.000 0.793 154 P CB 0.352 31.983 31.700 -0.116 0.000 0.977 155 Q N -0.009 119.846 119.800 0.092 0.000 2.479 155 Q HA 0.310 4.651 4.340 0.001 0.000 0.267 155 Q C 1.071 177.118 176.000 0.077 0.000 1.071 155 Q CA 1.358 57.322 55.803 0.267 0.000 0.935 155 Q CB -0.066 28.765 28.738 0.155 0.000 1.295 155 Q HN 0.828 nan 8.270 nan 0.000 0.476 156 G N 1.080 109.914 108.800 0.057 0.000 3.898 156 G HA2 -0.155 3.806 3.960 0.001 0.000 0.196 156 G HA3 -0.155 3.806 3.960 0.001 0.000 0.196 156 G C -1.711 173.114 174.900 -0.125 0.000 1.322 156 G CA 0.047 45.117 45.100 -0.051 0.000 0.942 156 G HN 0.635 nan 8.290 nan 0.000 0.400 157 P HA 0.285 nan 4.420 nan 0.000 0.255 157 P C 0.526 177.582 177.300 -0.407 0.000 1.248 157 P CA 0.525 63.385 63.100 -0.399 0.000 0.807 157 P CB -0.036 31.352 31.700 -0.520 0.000 1.150 158 Y N -1.293 119.024 120.300 0.029 0.000 2.389 158 Y HA 0.091 4.641 4.550 0.001 0.000 0.292 158 Y C 1.375 177.243 175.900 -0.053 0.000 1.117 158 Y CA -0.668 57.422 58.100 -0.016 0.000 1.195 158 Y CB -1.266 37.212 38.460 0.031 0.000 1.076 158 Y HN -0.164 nan 8.280 nan 0.000 0.548 159 Y N 1.161 121.479 120.300 0.031 0.000 2.745 159 Y HA 0.066 4.617 4.550 0.001 0.000 0.335 159 Y C 0.750 176.614 175.900 -0.060 0.000 1.212 159 Y CA -0.613 57.466 58.100 -0.034 0.000 1.535 159 Y CB -0.171 38.281 38.460 -0.014 0.000 1.220 159 Y HN 0.370 nan 8.280 nan 0.000 0.531 160 C N 4.206 123.153 119.300 -0.589 0.000 4.356 160 C HA -0.194 4.267 4.460 0.001 0.000 0.296 160 C C 1.308 176.164 174.990 -0.223 0.000 1.424 160 C CA 0.431 59.165 59.018 -0.474 0.000 2.000 160 C CB -2.400 24.965 27.740 -0.625 0.000 1.262 160 C HN 1.303 nan 8.230 nan 0.000 0.789 161 G N -0.379 108.314 108.800 -0.179 0.000 2.594 161 G HA2 0.465 4.426 3.960 0.001 0.000 0.243 161 G HA3 0.465 4.426 3.960 0.001 0.000 0.243 161 G C -0.446 174.412 174.900 -0.069 0.000 1.229 161 G CA 0.644 45.681 45.100 -0.104 0.000 0.843 161 G HN 1.658 nan 8.290 nan 0.000 0.578 162 V N 0.284 120.168 119.914 -0.050 0.000 2.817 162 V HA 0.872 4.992 4.120 0.001 0.000 0.303 162 V C -0.098 175.978 176.094 -0.030 0.000 1.151 162 V CA 0.848 63.134 62.300 -0.023 0.000 0.929 162 V CB 1.345 33.163 31.823 -0.009 0.000 1.030 162 V HN 2.522 nan 8.190 nan 0.000 0.427 163 G N 3.825 112.611 108.800 -0.022 0.000 2.402 163 G HA2 0.509 4.470 3.960 0.001 0.000 0.666 163 G HA3 0.509 4.470 3.960 0.001 0.000 0.666 163 G C 0.440 175.315 174.900 -0.043 0.000 1.402 163 G CA -0.018 45.065 45.100 -0.029 0.000 0.920 163 G HN 2.092 nan 8.290 nan 0.000 0.651 164 A N 0.092 122.892 122.820 -0.034 0.000 1.903 164 A HA 0.191 4.511 4.320 0.001 0.000 0.219 164 A C 2.614 180.141 177.584 -0.094 0.000 1.191 164 A CA 2.958 54.970 52.037 -0.040 0.000 0.638 164 A CB -0.695 18.297 19.000 -0.014 0.000 0.823 164 A HN 2.318 nan 8.150 nan 0.000 0.451 165 G N -1.667 107.084 108.800 -0.080 0.000 2.985 165 G HA2 0.079 4.039 3.960 0.001 0.000 0.209 165 G HA3 0.079 4.039 3.960 0.001 0.000 0.209 165 G C 1.241 176.054 174.900 -0.145 0.000 1.165 165 G CA 0.293 45.333 45.100 -0.101 0.000 0.776 165 G HN 0.425 nan 8.290 nan 0.000 0.541 166 K N -0.104 120.221 120.400 -0.125 0.000 2.426 166 K HA 0.273 4.593 4.320 0.001 0.000 0.193 166 K C -0.236 176.346 176.600 -0.030 0.000 1.028 166 K CA 0.125 56.392 56.287 -0.033 0.000 1.047 166 K CB 1.076 33.529 32.500 -0.079 0.000 0.821 166 K HN 0.202 nan 8.250 nan 0.000 0.513 167 V N 0.514 120.262 119.914 -0.275 0.000 3.077 167 V HA 0.319 4.439 4.120 0.001 0.000 0.299 167 V C -2.023 173.896 176.094 -0.292 0.000 1.276 167 V CA -0.979 61.204 62.300 -0.194 0.000 0.993 167 V CB 2.059 33.864 31.823 -0.030 0.000 1.076 167 V HN 0.052 nan 8.190 nan 0.000 0.434 168 Y N 2.855 123.339 120.300 0.306 0.000 2.361 168 Y HA 0.661 5.211 4.550 0.001 0.000 0.337 168 Y C 0.591 176.763 175.900 0.453 0.000 0.965 168 Y CA -0.072 58.254 58.100 0.377 0.000 1.091 168 Y CB 2.058 40.726 38.460 0.347 0.000 1.182 168 Y HN 1.082 nan 8.280 nan 0.000 0.450 169 A N 2.143 125.218 122.820 0.425 0.000 2.930 169 A HA -0.280 4.040 4.320 0.001 0.000 0.273 169 A C 1.907 179.417 177.584 -0.124 0.000 1.435 169 A CA 1.133 53.228 52.037 0.096 0.000 0.780 169 A CB -1.800 17.091 19.000 -0.181 0.000 1.034 169 A HN 0.949 nan 8.150 nan 0.000 0.562 170 R N 0.305 120.824 120.500 0.031 0.000 2.139 170 R HA -0.250 4.090 4.340 0.001 0.000 0.243 170 R C 1.896 178.051 176.300 -0.242 0.000 1.145 170 R CA 2.267 58.289 56.100 -0.130 0.000 0.976 170 R CB -0.337 30.033 30.300 0.116 0.000 0.866 170 R HN 0.855 nan 8.270 nan 0.000 0.449 171 D N 0.229 120.538 120.400 -0.151 0.000 2.117 171 D HA -0.257 4.384 4.640 0.001 0.000 0.197 171 D C 1.918 178.002 176.300 -0.360 0.000 0.987 171 D CA 0.974 54.901 54.000 -0.122 0.000 0.829 171 D CB -0.565 40.284 40.800 0.082 0.000 0.961 171 D HN 0.219 nan 8.370 nan 0.000 0.460 172 M N 0.177 119.290 119.600 -0.811 0.000 2.099 172 M HA -0.101 4.379 4.480 0.001 0.000 0.262 172 M C 1.966 177.890 176.300 -0.628 0.000 1.067 172 M CA 0.879 55.434 55.300 -1.242 0.000 1.124 172 M CB -0.356 31.345 32.600 -1.499 0.000 1.353 172 M HN -0.071 nan 8.290 nan 0.000 0.410 173 I N 1.354 121.539 120.570 -0.642 0.000 2.264 173 I HA -0.277 3.894 4.170 0.001 0.000 0.248 173 I C 2.409 178.360 176.117 -0.277 0.000 1.111 173 I CA 1.401 62.347 61.300 -0.589 0.000 1.382 173 I CB -0.791 36.491 38.000 -1.196 0.000 1.060 173 I HN 0.326 nan 8.210 nan 0.000 0.418 174 E N 0.167 120.230 120.200 -0.229 0.000 2.072 174 E HA -0.134 4.216 4.350 0.001 0.000 0.191 174 E C 2.368 178.944 176.600 -0.040 0.000 0.985 174 E CA 1.308 57.673 56.400 -0.058 0.000 0.801 174 E CB -0.376 29.290 29.700 -0.056 0.000 0.750 174 E HN 0.482 nan 8.360 nan 0.000 0.452 175 A N 1.591 124.362 122.820 -0.081 0.000 1.908 175 A HA -0.247 4.073 4.320 0.001 0.000 0.218 175 A C 2.141 179.680 177.584 -0.075 0.000 1.181 175 A CA 1.876 53.883 52.037 -0.050 0.000 0.627 175 A CB -0.928 18.098 19.000 0.044 0.000 0.818 175 A HN 0.380 nan 8.150 nan 0.000 0.445 176 H N -2.177 116.792 119.070 -0.169 0.000 2.293 176 H HA -0.213 4.343 4.556 0.001 0.000 0.300 176 H C 1.989 177.239 175.328 -0.130 0.000 1.082 176 H CA 2.131 58.065 56.048 -0.190 0.000 1.308 176 H CB -0.537 29.063 29.762 -0.270 0.000 1.375 176 H HN 0.663 nan 8.280 nan 0.000 0.495 177 Y N 1.179 121.344 120.300 -0.225 0.000 2.069 177 Y HA -0.362 4.189 4.550 0.001 0.000 0.278 177 Y C 2.950 178.704 175.900 -0.244 0.000 1.175 177 Y CA 1.528 59.495 58.100 -0.221 0.000 1.134 177 Y CB -0.013 38.388 38.460 -0.098 0.000 0.965 177 Y HN 0.197 nan 8.280 nan 0.000 0.498 178 R N 0.260 120.709 120.500 -0.086 0.000 2.083 178 R HA -0.210 4.130 4.340 0.001 0.000 0.237 178 R C 2.482 178.637 176.300 -0.241 0.000 1.137 178 R CA 1.512 57.499 56.100 -0.188 0.000 0.951 178 R CB -1.067 29.122 30.300 -0.185 0.000 0.851 178 R HN 0.494 nan 8.270 nan 0.000 0.434 179 A N 0.086 122.676 122.820 -0.384 0.000 1.873 179 A HA -0.254 4.066 4.320 0.001 0.000 0.218 179 A C 2.448 179.711 177.584 -0.534 0.000 1.193 179 A CA 1.915 53.556 52.037 -0.660 0.000 0.629 179 A CB -1.259 17.179 19.000 -0.938 0.000 0.826 179 A HN 0.512 nan 8.150 nan 0.000 0.447 180 C N -0.771 118.294 119.300 -0.392 0.000 2.398 180 C HA -0.128 4.333 4.460 0.001 0.000 0.276 180 C C 2.664 177.633 174.990 -0.034 0.000 1.222 180 C CA 1.144 60.089 59.018 -0.122 0.000 1.746 180 C CB -1.695 25.920 27.740 -0.209 0.000 2.039 180 C HN 0.626 nan 8.230 nan 0.000 0.470 181 L N -0.734 120.468 121.223 -0.035 0.000 2.046 181 L HA -0.200 4.141 4.340 0.001 0.000 0.208 181 L C 2.524 179.392 176.870 -0.004 0.000 1.077 181 L CA 1.893 56.725 54.840 -0.013 0.000 0.747 181 L CB -0.793 41.230 42.059 -0.060 0.000 0.896 181 L HN 0.421 nan 8.230 nan 0.000 0.432 182 Y N 0.673 120.875 120.300 -0.163 0.000 2.181 182 Y HA -0.243 4.308 4.550 0.001 0.000 0.288 182 Y C 2.420 178.270 175.900 -0.082 0.000 1.146 182 Y CA 1.362 59.373 58.100 -0.147 0.000 1.164 182 Y CB -0.113 38.209 38.460 -0.231 0.000 0.982 182 Y HN 0.100 nan 8.280 nan 0.000 0.515 183 A N -0.228 122.661 122.820 0.115 0.000 2.168 183 A HA 0.186 4.507 4.320 0.001 0.000 0.215 183 A C 1.940 179.607 177.584 0.139 0.000 1.152 183 A CA 1.084 53.230 52.037 0.182 0.000 0.716 183 A CB -1.414 17.803 19.000 0.362 0.000 0.794 183 A HN 1.017 nan 8.150 nan 0.000 0.465 184 G N -1.331 107.498 108.800 0.048 0.000 2.143 184 G HA2 -0.218 3.743 3.960 0.001 0.000 0.248 184 G HA3 -0.218 3.743 3.960 0.001 0.000 0.248 184 G C 0.145 175.087 174.900 0.070 0.000 0.991 184 G CA 0.245 45.367 45.100 0.038 0.000 0.689 184 G HN 0.440 nan 8.290 nan 0.000 0.522 185 L N -0.425 120.826 121.223 0.047 0.000 2.482 185 L HA 0.260 4.600 4.340 0.001 0.000 0.273 185 L C 1.199 178.082 176.870 0.022 0.000 1.228 185 L CA -0.008 54.838 54.840 0.011 0.000 0.827 185 L CB 0.394 42.427 42.059 -0.043 0.000 1.099 185 L HN 0.105 nan 8.230 nan 0.000 0.494 186 E N 2.334 122.542 120.200 0.014 0.000 2.261 186 E HA 0.180 4.530 4.350 0.001 0.000 0.308 186 E C -0.338 176.278 176.600 0.026 0.000 1.400 186 E CA 0.031 56.434 56.400 0.004 0.000 1.542 186 E CB -0.254 29.426 29.700 -0.034 0.000 1.369 186 E HN 0.315 nan 8.360 nan 0.000 0.493 187 I N 1.489 122.092 120.570 0.055 0.000 2.322 187 I HA 0.024 4.195 4.170 0.001 0.000 0.292 187 I C 1.157 177.329 176.117 0.093 0.000 1.060 187 I CA 0.224 61.572 61.300 0.080 0.000 1.309 187 I CB 0.673 38.711 38.000 0.064 0.000 1.415 187 I HN 0.318 nan 8.210 nan 0.000 0.492 188 S N 5.364 121.097 115.700 0.055 0.000 2.446 188 S HA 0.349 4.819 4.470 0.001 0.000 0.225 188 S C 0.712 175.347 174.600 0.059 0.000 1.016 188 S CA 0.391 58.621 58.200 0.050 0.000 0.943 188 S CB 0.095 63.303 63.200 0.014 0.000 0.786 188 S HN 0.883 nan 8.310 nan 0.000 0.508 189 G N -0.209 108.577 108.800 -0.024 0.000 2.328 189 G HA2 0.517 4.478 3.960 0.001 0.000 0.295 189 G HA3 0.517 4.478 3.960 0.001 0.000 0.295 189 G C -2.019 172.771 174.900 -0.183 0.000 1.413 189 G CA -0.618 44.438 45.100 -0.073 0.000 0.817 189 G HN 0.390 nan 8.290 nan 0.000 0.546 190 I N 0.672 121.152 120.570 -0.149 0.000 2.969 190 I HA 0.710 4.881 4.170 0.001 0.000 0.307 190 I C -1.314 174.853 176.117 0.083 0.000 1.149 190 I CA -0.999 60.274 61.300 -0.044 0.000 1.008 190 I CB 2.494 40.380 38.000 -0.189 0.000 1.232 190 I HN 0.912 nan 8.210 nan 0.000 0.435 191 N N 4.538 123.340 118.700 0.169 0.000 2.745 191 N HA 0.446 5.186 4.740 0.001 0.000 0.256 191 N C -1.766 173.805 175.510 0.101 0.000 1.268 191 N CA -0.715 52.398 53.050 0.106 0.000 0.887 191 N CB 1.837 40.298 38.487 -0.043 0.000 1.575 191 N HN 0.606 nan 8.380 nan 0.000 0.496 192 A N 1.201 123.908 122.820 -0.188 0.000 2.401 192 A HA 0.348 4.668 4.320 0.001 0.000 0.259 192 A C 0.378 177.699 177.584 -0.438 0.000 1.103 192 A CA -0.221 51.373 52.037 -0.737 0.000 0.789 192 A CB 0.356 18.752 19.000 -1.006 0.000 1.035 192 A HN 0.672 nan 8.150 nan 0.000 0.491 193 E N 1.148 121.117 120.200 -0.385 0.000 2.602 193 E HA 0.256 4.606 4.350 0.001 0.000 0.255 193 E C 1.471 178.102 176.600 0.051 0.000 1.268 193 E CA -0.508 55.842 56.400 -0.084 0.000 1.007 193 E CB 0.915 30.563 29.700 -0.087 0.000 1.208 193 E HN 0.304 nan 8.360 nan 0.000 0.584 194 V N 0.591 120.604 119.914 0.166 0.000 2.307 194 V HA -0.130 3.990 4.120 0.001 0.000 0.245 194 V C 1.605 177.851 176.094 0.254 0.000 1.045 194 V CA 1.251 63.682 62.300 0.219 0.000 1.024 194 V CB -0.226 31.677 31.823 0.135 0.000 0.651 194 V HN 0.561 nan 8.190 nan 0.000 0.449 195 M N 1.964 121.681 119.600 0.197 0.000 2.228 195 M HA 0.241 4.722 4.480 0.001 0.000 0.351 195 M C -2.456 173.872 176.300 0.047 0.000 1.233 195 M CA -1.558 53.889 55.300 0.245 0.000 1.129 195 M CB 1.175 33.929 32.600 0.257 0.000 1.604 195 M HN -0.009 nan 8.290 nan 0.000 0.457 196 P HA 0.013 nan 4.420 nan 0.000 0.265 196 P C -0.370 176.991 177.300 0.102 0.000 1.193 196 P CA 0.547 63.505 63.100 -0.237 0.000 0.765 196 P CB 0.437 31.735 31.700 -0.669 0.000 0.823 197 S N -0.140 115.659 115.700 0.164 0.000 3.587 197 S HA -0.277 4.193 4.470 0.001 0.000 0.337 197 S C 0.008 174.554 174.600 -0.090 0.000 1.119 197 S CA 0.752 59.013 58.200 0.102 0.000 0.976 197 S CB -2.591 60.601 63.200 -0.014 0.000 0.922 197 S HN 0.776 nan 8.310 nan 0.000 0.503 198 Q N -0.337 119.323 119.800 -0.233 0.000 2.340 198 Q HA 0.671 5.011 4.340 0.001 0.000 0.268 198 Q C -1.217 174.491 176.000 -0.486 0.000 1.031 198 Q CA -0.826 54.816 55.803 -0.269 0.000 0.804 198 Q CB 1.052 29.693 28.738 -0.163 0.000 1.286 198 Q HN 0.486 nan 8.270 nan 0.000 0.448 199 W N 1.289 122.220 121.300 -0.616 0.000 2.967 199 W HA 0.536 5.196 4.660 0.001 0.000 0.342 199 W C -0.514 175.658 176.519 -0.579 0.000 1.162 199 W CA -0.546 56.438 57.345 -0.601 0.000 1.085 199 W CB 1.522 30.576 29.460 -0.676 0.000 1.460 199 W HN 0.552 nan 8.180 nan 0.000 0.584 200 E N 1.027 121.268 120.200 0.069 0.000 2.314 200 E HA 0.524 4.875 4.350 0.001 0.000 0.272 200 E C -1.747 175.037 176.600 0.307 0.000 0.884 200 E CA -0.793 55.672 56.400 0.108 0.000 0.753 200 E CB 1.844 31.541 29.700 -0.004 0.000 1.213 200 E HN 0.283 nan 8.360 nan 0.000 0.432 201 F N 0.463 120.538 119.950 0.208 0.000 2.576 201 F HA 0.600 5.127 4.527 0.001 0.000 0.313 201 F C -1.113 174.699 175.800 0.020 0.000 1.078 201 F CA -0.903 57.138 58.000 0.068 0.000 0.921 201 F CB 1.274 40.320 39.000 0.077 0.000 1.232 201 F HN 0.211 nan 8.300 nan 0.000 0.459 202 Q N 1.877 121.721 119.800 0.073 0.000 2.312 202 Q HA 0.737 5.078 4.340 0.001 0.000 0.263 202 Q C -1.373 174.676 176.000 0.081 0.000 0.995 202 Q CA -1.047 54.747 55.803 -0.016 0.000 0.853 202 Q CB 2.782 31.504 28.738 -0.027 0.000 1.300 202 Q HN 0.654 nan 8.270 nan 0.000 0.448 203 V N 1.492 121.428 119.914 0.036 0.000 2.407 203 V HA 0.968 5.089 4.120 0.001 0.000 0.291 203 V C 0.075 176.164 176.094 -0.009 0.000 1.018 203 V CA -0.262 62.070 62.300 0.053 0.000 0.842 203 V CB 1.280 33.157 31.823 0.090 0.000 0.996 203 V HN 0.886 nan 8.190 nan 0.000 0.426 204 G N 5.730 114.513 108.800 -0.027 0.000 2.316 204 G HA2 0.519 4.480 3.960 0.001 0.000 0.296 204 G HA3 0.519 4.480 3.960 0.001 0.000 0.296 204 G C -3.607 171.230 174.900 -0.106 0.000 1.399 204 G CA -0.728 44.330 45.100 -0.069 0.000 0.833 204 G HN 0.488 nan 8.290 nan 0.000 0.565 205 P HA 0.653 nan 4.420 nan 0.000 0.288 205 P C -0.610 176.497 177.300 -0.322 0.000 1.267 205 P CA -0.500 62.453 63.100 -0.245 0.000 0.815 205 P CB 1.427 32.896 31.700 -0.386 0.000 0.989 206 C N 0.974 120.148 119.300 -0.210 0.000 2.614 206 C HA 0.606 5.066 4.460 0.001 0.000 0.320 206 C C -0.004 174.891 174.990 -0.157 0.000 1.200 206 C CA -0.196 58.716 59.018 -0.177 0.000 1.700 206 C CB 1.756 29.470 27.740 -0.043 0.000 2.275 206 C HN 0.509 nan 8.230 nan 0.000 0.492 207 T N 1.859 116.328 114.554 -0.142 0.000 2.749 207 T HA 0.548 4.899 4.350 0.001 0.000 0.287 207 T C 0.979 175.629 174.700 -0.083 0.000 0.970 207 T CA 0.782 62.860 62.100 -0.036 0.000 0.980 207 T CB 1.083 69.966 68.868 0.025 0.000 0.924 207 T HN 1.372 nan 8.240 nan 0.000 0.456 208 G N 3.620 112.315 108.800 -0.175 0.000 2.672 208 G HA2 -0.320 3.641 3.960 0.001 0.000 0.332 208 G HA3 -0.320 3.641 3.960 0.001 0.000 0.332 208 G C 1.048 175.353 174.900 -0.991 0.000 1.213 208 G CA 0.467 44.973 45.100 -0.991 0.000 0.980 208 G HN 0.605 nan 8.290 nan 0.000 0.548 209 I N 2.244 122.491 120.570 -0.539 0.000 2.546 209 I HA -0.033 4.138 4.170 0.001 0.000 0.255 209 I C 2.359 178.531 176.117 0.092 0.000 1.163 209 I CA 2.002 63.289 61.300 -0.021 0.000 1.457 209 I CB -1.196 36.920 38.000 0.193 0.000 1.092 209 I HN 0.373 nan 8.210 nan 0.000 0.434 210 D N 0.140 120.550 120.400 0.018 0.000 2.133 210 D HA -0.252 4.388 4.640 0.001 0.000 0.195 210 D C 2.041 178.375 176.300 0.056 0.000 0.997 210 D CA 1.119 55.155 54.000 0.061 0.000 0.840 210 D CB -0.107 40.703 40.800 0.016 0.000 0.947 210 D HN 0.165 nan 8.370 nan 0.000 0.452 211 M N 0.743 120.356 119.600 0.021 0.000 2.082 211 M HA -0.094 4.387 4.480 0.001 0.000 0.258 211 M C 2.085 178.343 176.300 -0.070 0.000 1.071 211 M CA 2.180 57.475 55.300 -0.009 0.000 1.103 211 M CB -1.062 31.541 32.600 0.005 0.000 1.307 211 M HN 0.028 nan 8.290 nan 0.000 0.409 212 G N -0.488 108.270 108.800 -0.070 0.000 2.491 212 G HA2 -0.284 3.676 3.960 0.001 0.000 0.218 212 G HA3 -0.284 3.676 3.960 0.001 0.000 0.218 212 G C 1.248 176.094 174.900 -0.089 0.000 1.180 212 G CA 1.364 46.287 45.100 -0.295 0.000 0.774 212 G HN 0.513 nan 8.290 nan 0.000 0.562 213 D N 0.397 120.932 120.400 0.225 0.000 2.106 213 D HA -0.108 4.533 4.640 0.001 0.000 0.191 213 D C 2.729 179.138 176.300 0.182 0.000 0.997 213 D CA 1.161 55.348 54.000 0.312 0.000 0.834 213 D CB -0.401 40.592 40.800 0.322 0.000 0.956 213 D HN 0.417 nan 8.370 nan 0.000 0.448 214 Q N -0.394 119.465 119.800 0.098 0.000 2.079 214 Q HA -0.111 4.229 4.340 0.001 0.000 0.200 214 Q C 2.274 178.246 176.000 -0.046 0.000 0.974 214 Q CA 0.517 56.320 55.803 0.000 0.000 0.840 214 Q CB -0.194 28.552 28.738 0.014 0.000 0.898 214 Q HN 0.203 nan 8.270 nan 0.000 0.430 215 L N -0.214 120.964 121.223 -0.076 0.000 2.046 215 L HA -0.130 4.211 4.340 0.001 0.000 0.208 215 L C 1.759 178.537 176.870 -0.154 0.000 1.077 215 L CA 1.777 56.537 54.840 -0.133 0.000 0.747 215 L CB -0.762 41.107 42.059 -0.316 0.000 0.896 215 L HN 0.245 nan 8.230 nan 0.000 0.432 216 W N -1.198 120.017 121.300 -0.142 0.000 2.338 216 W HA -0.266 4.395 4.660 0.001 0.000 0.304 216 W C 2.531 178.980 176.519 -0.118 0.000 1.212 216 W CA 0.834 58.101 57.345 -0.131 0.000 1.264 216 W CB -0.227 29.158 29.460 -0.125 0.000 1.142 216 W HN 0.111 nan 8.180 nan 0.000 0.512 217 M N -0.095 119.523 119.600 0.030 0.000 2.086 217 M HA -0.155 4.326 4.480 0.001 0.000 0.261 217 M C 2.310 178.356 176.300 -0.425 0.000 1.067 217 M CA 1.968 57.086 55.300 -0.304 0.000 1.116 217 M CB -1.853 30.370 32.600 -0.629 0.000 1.348 217 M HN 0.095 nan 8.290 nan 0.000 0.407 218 A N 0.087 122.772 122.820 -0.225 0.000 1.917 218 A HA -0.224 4.097 4.320 0.001 0.000 0.219 218 A C 2.282 179.937 177.584 0.118 0.000 1.182 218 A CA 1.923 53.921 52.037 -0.066 0.000 0.633 218 A CB -0.683 18.338 19.000 0.035 0.000 0.819 218 A HN 0.498 nan 8.150 nan 0.000 0.448 219 R N -2.289 118.299 120.500 0.146 0.000 2.081 219 R HA -0.148 4.193 4.340 0.001 0.000 0.235 219 R C 2.198 178.682 176.300 0.307 0.000 1.131 219 R CA 1.685 57.919 56.100 0.224 0.000 0.960 219 R CB -0.564 29.808 30.300 0.120 0.000 0.856 219 R HN 0.758 nan 8.270 nan 0.000 0.436 220 Y N 0.655 121.034 120.300 0.131 0.000 2.097 220 Y HA -0.288 4.262 4.550 0.001 0.000 0.282 220 Y C 1.850 177.915 175.900 0.276 0.000 1.152 220 Y CA 1.533 59.709 58.100 0.127 0.000 1.136 220 Y CB -0.237 38.197 38.460 -0.042 0.000 0.975 220 Y HN -0.114 nan 8.280 nan 0.000 0.498 221 F N -0.142 119.878 119.950 0.117 0.000 2.120 221 F HA -0.251 4.277 4.527 0.001 0.000 0.300 221 F C 2.254 178.152 175.800 0.163 0.000 1.095 221 F CA 1.165 59.257 58.000 0.154 0.000 1.249 221 F CB -1.524 37.526 39.000 0.082 0.000 0.995 221 F HN 0.234 nan 8.300 nan 0.000 0.480 222 L N -0.090 121.299 121.223 0.276 0.000 1.955 222 L HA -0.244 4.097 4.340 0.001 0.000 0.213 222 L C 2.706 179.472 176.870 -0.173 0.000 1.072 222 L CA 2.041 56.767 54.840 -0.190 0.000 0.755 222 L CB -1.305 40.371 42.059 -0.637 0.000 0.888 222 L HN 0.149 nan 8.230 nan 0.000 0.432 223 H N -0.731 118.279 119.070 -0.099 0.000 2.321 223 H HA -0.226 4.330 4.556 0.001 0.000 0.295 223 H C 2.415 177.626 175.328 -0.195 0.000 1.102 223 H CA 2.106 58.083 56.048 -0.118 0.000 1.266 223 H CB -0.104 29.615 29.762 -0.072 0.000 1.363 223 H HN 0.189 nan 8.280 nan 0.000 0.492 224 R N 1.091 121.479 120.500 -0.186 0.000 2.073 224 R HA -0.081 4.259 4.340 0.001 0.000 0.234 224 R C 2.482 178.552 176.300 -0.383 0.000 1.134 224 R CA 1.363 57.181 56.100 -0.470 0.000 0.952 224 R CB -1.107 28.590 30.300 -1.005 0.000 0.850 224 R HN 0.185 nan 8.270 nan 0.000 0.433 225 V N 0.466 120.319 119.914 -0.101 0.000 2.427 225 V HA -0.054 4.067 4.120 0.001 0.000 0.248 225 V C 1.995 178.177 176.094 0.148 0.000 1.051 225 V CA 1.938 64.334 62.300 0.161 0.000 1.048 225 V CB -0.490 31.548 31.823 0.357 0.000 0.666 225 V HN 0.486 nan 8.190 nan 0.000 0.456 226 A N -0.863 121.970 122.820 0.022 0.000 2.015 226 A HA -0.209 4.111 4.320 0.001 0.000 0.219 226 A C 1.980 179.610 177.584 0.077 0.000 1.163 226 A CA 1.636 53.684 52.037 0.018 0.000 0.646 226 A CB -0.528 18.393 19.000 -0.132 0.000 0.806 226 A HN 0.686 nan 8.150 nan 0.000 0.448 227 E N 0.022 120.219 120.200 -0.004 0.000 2.114 227 E HA -0.259 4.092 4.350 0.001 0.000 0.199 227 E C 1.721 178.312 176.600 -0.015 0.000 1.008 227 E CA 1.663 58.041 56.400 -0.036 0.000 0.810 227 E CB -0.247 29.388 29.700 -0.109 0.000 0.739 227 E HN 0.759 nan 8.360 nan 0.000 0.456 228 E N -0.674 119.527 120.200 0.002 0.000 2.409 228 E HA -0.127 4.223 4.350 0.001 0.000 0.198 228 E C 0.921 177.363 176.600 -0.263 0.000 1.024 228 E CA 0.554 56.880 56.400 -0.124 0.000 0.861 228 E CB 0.024 29.633 29.700 -0.153 0.000 0.788 228 E HN 0.294 nan 8.360 nan 0.000 0.521 229 F N -0.662 119.246 119.950 -0.070 0.000 2.661 229 F HA 0.287 4.815 4.527 0.001 0.000 0.306 229 F C 1.373 177.147 175.800 -0.043 0.000 1.094 229 F CA -0.064 57.901 58.000 -0.059 0.000 1.254 229 F CB 1.174 40.110 39.000 -0.107 0.000 1.040 229 F HN -0.044 nan 8.300 nan 0.000 0.562 230 G N 1.975 110.825 108.800 0.083 0.000 2.283 230 G HA2 -0.323 3.637 3.960 0.001 0.000 0.280 230 G HA3 -0.323 3.637 3.960 0.001 0.000 0.280 230 G C 0.031 174.963 174.900 0.054 0.000 1.029 230 G CA 0.102 45.230 45.100 0.047 0.000 0.840 230 G HN 0.392 nan 8.290 nan 0.000 0.505 231 I N -0.052 120.526 120.570 0.013 0.000 2.377 231 I HA 0.327 4.498 4.170 0.001 0.000 0.293 231 I C 0.563 176.657 176.117 -0.039 0.000 0.987 231 I CA -0.731 60.527 61.300 -0.070 0.000 1.185 231 I CB 1.472 39.302 38.000 -0.283 0.000 1.341 231 I HN -0.065 nan 8.210 nan 0.000 0.455 232 K N 6.192 126.600 120.400 0.014 0.000 2.174 232 K HA 0.561 4.881 4.320 0.001 0.000 0.275 232 K C -0.786 175.819 176.600 0.009 0.000 1.015 232 K CA -0.557 55.745 56.287 0.024 0.000 0.933 232 K CB 1.711 34.233 32.500 0.037 0.000 1.025 232 K HN 0.432 nan 8.250 nan 0.000 0.463 233 I N 1.372 121.907 120.570 -0.060 0.000 2.336 233 I HA 0.064 4.234 4.170 0.001 0.000 0.292 233 I C -0.011 175.987 176.117 -0.199 0.000 0.991 233 I CA -0.084 61.092 61.300 -0.206 0.000 1.227 233 I CB 1.812 39.488 38.000 -0.541 0.000 1.366 233 I HN 0.433 nan 8.210 nan 0.000 0.466 234 S N 5.712 121.307 115.700 -0.175 0.000 2.456 234 S HA 0.465 4.935 4.470 0.001 0.000 0.316 234 S C 0.037 174.539 174.600 -0.163 0.000 1.089 234 S CA -0.448 57.682 58.200 -0.117 0.000 1.101 234 S CB 0.357 63.505 63.200 -0.088 0.000 0.995 234 S HN 0.440 nan 8.310 nan 0.000 0.468 235 F N 3.019 123.026 119.950 0.096 0.000 2.660 235 F HA 0.267 4.795 4.527 0.001 0.000 0.302 235 F C 1.418 177.268 175.800 0.084 0.000 1.103 235 F CA -0.423 57.626 58.000 0.083 0.000 1.340 235 F CB -0.075 38.948 39.000 0.038 0.000 1.048 235 F HN 0.645 nan 8.300 nan 0.000 0.551 236 H N 2.743 121.894 119.070 0.136 0.000 2.972 236 H HA 0.008 4.564 4.556 0.001 0.000 0.343 236 H C -1.738 173.651 175.328 0.101 0.000 1.054 236 H CA -0.913 55.193 56.048 0.096 0.000 1.412 236 H CB 1.478 31.261 29.762 0.035 0.000 1.385 236 H HN -0.014 nan 8.280 nan 0.000 0.600 237 P HA -0.019 nan 4.420 nan 0.000 0.225 237 P C -0.245 177.178 177.300 0.206 0.000 1.156 237 P CA 1.188 64.316 63.100 0.047 0.000 0.787 237 P CB 0.422 32.086 31.700 -0.060 0.000 0.802 238 K N -0.930 119.761 120.400 0.485 0.000 2.950 238 K HA 0.261 4.582 4.320 0.001 0.000 0.199 238 K C -2.398 174.371 176.600 0.282 0.000 1.144 238 K CA -1.839 54.665 56.287 0.363 0.000 0.983 238 K CB 0.245 32.918 32.500 0.290 0.000 1.187 238 K HN -0.195 nan 8.250 nan 0.000 0.595 239 P HA -0.085 nan 4.420 nan 0.000 0.218 239 P C -0.387 176.918 177.300 0.008 0.000 1.149 239 P CA 0.641 63.765 63.100 0.040 0.000 0.817 239 P CB 0.471 32.266 31.700 0.159 0.000 0.785 240 L N -0.175 121.086 121.223 0.063 0.000 2.381 240 L HA 0.310 4.651 4.340 0.001 0.000 0.274 240 L C 0.133 177.144 176.870 0.235 0.000 0.988 240 L CA -1.001 53.898 54.840 0.098 0.000 0.824 240 L CB 2.191 44.240 42.059 -0.016 0.000 1.263 240 L HN -0.143 nan 8.230 nan 0.000 0.410 241 K N 2.492 123.020 120.400 0.214 0.000 2.295 241 K HA 0.606 4.927 4.320 0.001 0.000 0.270 241 K C 0.438 177.206 176.600 0.279 0.000 1.011 241 K CA 0.138 56.550 56.287 0.209 0.000 0.953 241 K CB 1.122 33.714 32.500 0.153 0.000 0.956 241 K HN 0.827 nan 8.250 nan 0.000 0.477 242 G N 1.796 110.711 108.800 0.191 0.000 2.301 242 G HA2 -0.194 3.766 3.960 0.001 0.000 0.194 242 G HA3 -0.194 3.766 3.960 0.001 0.000 0.194 242 G C -0.540 174.387 174.900 0.045 0.000 1.266 242 G CA -0.314 44.856 45.100 0.116 0.000 1.210 242 G HN 0.548 nan 8.290 nan 0.000 0.524 243 D N 0.195 120.526 120.400 -0.115 0.000 2.350 243 D HA 0.176 4.817 4.640 0.001 0.000 0.213 243 D C 0.571 176.801 176.300 -0.117 0.000 1.031 243 D CA -0.104 53.803 54.000 -0.155 0.000 0.861 243 D CB -0.029 40.618 40.800 -0.255 0.000 0.926 243 D HN 0.372 nan 8.370 nan 0.000 0.520 244 W N 2.287 123.634 121.300 0.079 0.000 2.347 244 W HA 0.027 4.687 4.660 0.000 0.000 0.333 244 W C 0.978 177.552 176.519 0.090 0.000 1.383 244 W CA -0.758 56.654 57.345 0.112 0.000 1.283 244 W CB -0.123 29.449 29.460 0.186 0.000 1.253 244 W HN -0.218 nan 8.180 nan 0.000 0.563 245 N N 1.872 120.754 118.700 0.305 0.000 2.345 245 N HA 0.073 4.813 4.740 0.001 0.000 0.243 245 N C 0.666 176.285 175.510 0.181 0.000 1.246 245 N CA 0.668 53.831 53.050 0.188 0.000 0.863 245 N CB 0.432 39.005 38.487 0.144 0.000 1.096 245 N HN 0.546 nan 8.380 nan 0.000 0.446 246 G N -0.575 108.312 108.800 0.144 0.000 2.535 246 G HA2 0.576 4.537 3.960 0.001 0.000 0.282 246 G HA3 0.576 4.537 3.960 0.001 0.000 0.282 246 G C -1.059 173.908 174.900 0.112 0.000 1.350 246 G CA -0.224 44.961 45.100 0.142 0.000 1.039 246 G HN 0.650 nan 8.290 nan 0.000 0.509 247 A N -0.838 122.047 122.820 0.110 0.000 2.357 247 A HA 0.785 5.105 4.320 0.001 0.000 0.295 247 A C 0.213 177.844 177.584 0.078 0.000 1.121 247 A CA 0.111 52.195 52.037 0.079 0.000 0.742 247 A CB 1.269 20.323 19.000 0.090 0.000 1.181 247 A HN 1.367 nan 8.150 nan 0.000 0.454 248 G N -0.759 108.074 108.800 0.054 0.000 2.597 248 G HA2 0.494 4.454 3.960 0.001 0.000 0.317 248 G HA3 0.494 4.454 3.960 0.001 0.000 0.317 248 G C -0.565 174.350 174.900 0.025 0.000 1.230 248 G CA -0.302 44.849 45.100 0.085 0.000 0.996 248 G HN 1.244 nan 8.290 nan 0.000 0.490 249 C N 1.180 120.507 119.300 0.046 0.000 3.401 249 C HA 0.424 4.884 4.460 0.001 0.000 0.204 249 C C 0.380 175.392 174.990 0.036 0.000 1.522 249 C CA -0.744 58.252 59.018 -0.036 0.000 1.409 249 C CB -2.239 25.430 27.740 -0.118 0.000 1.967 249 C HN 0.773 nan 8.230 nan 0.000 0.496 250 H N 2.190 121.218 119.070 -0.071 0.000 3.243 250 H HA 0.072 4.628 4.556 0.001 0.000 0.267 250 H C 0.880 176.177 175.328 -0.052 0.000 0.875 250 H CA 0.534 56.559 56.048 -0.038 0.000 1.413 250 H CB 0.624 30.389 29.762 0.005 0.000 1.459 250 H HN 0.774 nan 8.280 nan 0.000 0.536 251 A N 5.522 128.369 122.820 0.044 0.000 2.269 251 A HA 0.130 4.451 4.320 0.001 0.000 0.302 251 A C 0.219 177.849 177.584 0.077 0.000 1.266 251 A CA -0.853 51.203 52.037 0.032 0.000 0.894 251 A CB 0.250 19.238 19.000 -0.020 0.000 1.147 251 A HN 0.718 nan 8.150 nan 0.000 0.537 252 N N 1.339 120.073 118.700 0.057 0.000 2.479 252 N HA 0.521 5.262 4.740 0.001 0.000 0.285 252 N C -0.853 174.622 175.510 -0.058 0.000 1.075 252 N CA -0.052 52.993 53.050 -0.009 0.000 0.967 252 N CB 1.935 40.359 38.487 -0.105 0.000 1.137 252 N HN 0.338 nan 8.380 nan 0.000 0.472 253 V N 0.467 120.180 119.914 -0.334 0.000 2.876 253 V HA 0.674 4.795 4.120 0.001 0.000 0.312 253 V C -0.290 175.579 176.094 -0.375 0.000 1.085 253 V CA -0.788 61.255 62.300 -0.428 0.000 0.945 253 V CB 1.896 33.344 31.823 -0.626 0.000 1.017 253 V HN 0.855 nan 8.190 nan 0.000 0.428 254 S N 1.361 116.944 115.700 -0.194 0.000 2.543 254 S HA 0.756 5.227 4.470 0.001 0.000 0.274 254 S C -0.661 173.847 174.600 -0.153 0.000 1.149 254 S CA -0.234 57.930 58.200 -0.059 0.000 0.866 254 S CB 2.086 65.307 63.200 0.035 0.000 1.111 254 S HN 1.156 nan 8.310 nan 0.000 0.457 255 T N -0.275 114.216 114.554 -0.106 0.000 2.948 255 T HA 0.514 4.865 4.350 0.001 0.000 0.285 255 T C 1.031 175.566 174.700 -0.275 0.000 1.019 255 T CA -0.875 61.112 62.100 -0.188 0.000 1.013 255 T CB 1.520 70.334 68.868 -0.090 0.000 1.117 255 T HN 0.781 nan 8.240 nan 0.000 0.533 256 K N 0.580 120.790 120.400 -0.317 0.000 2.044 256 K HA -0.233 4.087 4.320 0.001 0.000 0.210 256 K C 2.010 178.468 176.600 -0.237 0.000 1.049 256 K CA 2.224 58.318 56.287 -0.322 0.000 0.927 256 K CB -0.257 32.096 32.500 -0.244 0.000 0.713 256 K HN 0.802 nan 8.250 nan 0.000 0.443 257 E N 0.266 120.317 120.200 -0.248 0.000 2.085 257 E HA -0.227 4.123 4.350 0.001 0.000 0.194 257 E C 2.046 178.591 176.600 -0.091 0.000 0.994 257 E CA 1.703 57.916 56.400 -0.310 0.000 0.801 257 E CB -0.272 28.974 29.700 -0.756 0.000 0.743 257 E HN 0.394 nan 8.360 nan 0.000 0.453 258 M N 0.533 120.128 119.600 -0.009 0.000 2.296 258 M HA -0.066 4.414 4.480 0.001 0.000 0.265 258 M C 2.093 178.481 176.300 0.147 0.000 1.064 258 M CA 1.301 56.688 55.300 0.145 0.000 1.109 258 M CB -0.198 32.504 32.600 0.171 0.000 1.396 258 M HN 0.022 nan 8.290 nan 0.000 0.430 259 R N 0.014 120.534 120.500 0.033 0.000 2.200 259 R HA 0.076 4.417 4.340 0.001 0.000 0.208 259 R C 0.395 176.720 176.300 0.042 0.000 1.033 259 R CA 0.424 56.569 56.100 0.075 0.000 1.000 259 R CB 0.024 30.248 30.300 -0.126 0.000 0.906 259 R HN 0.487 nan 8.270 nan 0.000 0.462 260 Q N 0.796 120.556 119.800 -0.067 0.000 2.222 260 Q HA 0.259 4.600 4.340 0.001 0.000 0.252 260 Q C -2.441 173.437 176.000 -0.203 0.000 0.926 260 Q CA -2.444 53.242 55.803 -0.194 0.000 0.899 260 Q CB 0.947 29.604 28.738 -0.136 0.000 1.250 260 Q HN -0.140 nan 8.270 nan 0.000 0.441 261 P HA -0.123 nan 4.420 nan 0.000 0.266 261 P C 0.276 177.577 177.300 0.002 0.000 1.180 261 P CA 1.313 64.248 63.100 -0.275 0.000 0.765 261 P CB 0.266 31.823 31.700 -0.238 0.000 0.806 262 G N 1.696 110.556 108.800 0.101 0.000 2.147 262 G HA2 -0.241 3.719 3.960 0.001 0.000 0.244 262 G HA3 -0.241 3.719 3.960 0.001 0.000 0.244 262 G C 1.133 176.125 174.900 0.154 0.000 1.005 262 G CA 0.222 45.383 45.100 0.101 0.000 0.713 262 G HN 0.778 nan 8.290 nan 0.000 0.515 263 G N -0.275 108.659 108.800 0.224 0.000 2.394 263 G HA2 0.018 3.978 3.960 0.001 0.000 0.214 263 G HA3 0.018 3.978 3.960 0.001 0.000 0.214 263 G C 1.630 176.648 174.900 0.196 0.000 1.176 263 G CA 1.994 47.264 45.100 0.285 0.000 0.786 263 G HN 0.764 nan 8.290 nan 0.000 0.533 264 T N 0.644 115.271 114.554 0.121 0.000 2.969 264 T HA -0.098 4.252 4.350 0.001 0.000 0.271 264 T C 2.015 176.713 174.700 -0.003 0.000 1.127 264 T CA 1.386 63.521 62.100 0.059 0.000 1.102 264 T CB -0.080 68.803 68.868 0.025 0.000 0.855 264 T HN 0.470 nan 8.240 nan 0.000 0.536 265 K N 0.633 120.992 120.400 -0.067 0.000 1.978 265 K HA -0.165 4.155 4.320 0.001 0.000 0.214 265 K C 1.786 178.239 176.600 -0.245 0.000 1.049 265 K CA 1.661 57.802 56.287 -0.245 0.000 0.939 265 K CB -0.316 31.889 32.500 -0.492 0.000 0.721 265 K HN 0.373 nan 8.250 nan 0.000 0.441 266 Y N 0.941 121.256 120.300 0.026 0.000 2.352 266 Y HA -0.071 4.480 4.550 0.001 0.000 0.292 266 Y C 2.147 178.068 175.900 0.034 0.000 1.136 266 Y CA 0.783 58.899 58.100 0.027 0.000 1.227 266 Y CB -0.250 38.231 38.460 0.036 0.000 0.991 266 Y HN 0.078 nan 8.280 nan 0.000 0.545 267 I N 0.221 120.902 120.570 0.185 0.000 2.127 267 I HA -0.313 3.857 4.170 0.001 0.000 0.241 267 I C 2.176 178.278 176.117 -0.026 0.000 1.075 267 I CA 1.689 63.066 61.300 0.129 0.000 1.334 267 I CB -0.340 37.754 38.000 0.157 0.000 1.040 267 I HN 0.258 nan 8.210 nan 0.000 0.405 268 E N 0.249 120.433 120.200 -0.027 0.000 2.110 268 E HA -0.258 4.092 4.350 0.001 0.000 0.193 268 E C 2.251 178.809 176.600 -0.071 0.000 0.988 268 E CA 1.068 57.431 56.400 -0.062 0.000 0.804 268 E CB -0.018 29.649 29.700 -0.055 0.000 0.745 268 E HN 0.512 nan 8.360 nan 0.000 0.458 269 Q N 0.036 119.808 119.800 -0.048 0.000 2.061 269 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 269 Q C 2.326 178.300 176.000 -0.044 0.000 0.984 269 Q CA 1.400 57.184 55.803 -0.032 0.000 0.846 269 Q CB -0.237 28.511 28.738 0.017 0.000 0.902 269 Q HN 0.257 nan 8.270 nan 0.000 0.421 270 A N 1.120 123.916 122.820 -0.040 0.000 1.883 270 A HA -0.196 4.124 4.320 0.001 0.000 0.217 270 A C 2.067 179.531 177.584 -0.200 0.000 1.186 270 A CA 1.329 53.317 52.037 -0.082 0.000 0.624 270 A CB -0.765 18.208 19.000 -0.044 0.000 0.822 270 A HN 0.325 nan 8.150 nan 0.000 0.444 271 I N -0.747 119.651 120.570 -0.287 0.000 2.264 271 I HA -0.270 3.900 4.170 0.001 0.000 0.248 271 I C 2.571 178.621 176.117 -0.113 0.000 1.111 271 I CA 1.788 62.955 61.300 -0.223 0.000 1.382 271 I CB -0.277 37.620 38.000 -0.171 0.000 1.060 271 I HN 0.522 nan 8.210 nan 0.000 0.418 272 E N 1.258 121.385 120.200 -0.121 0.000 2.046 272 E HA -0.204 4.147 4.350 0.001 0.000 0.190 272 E C 2.157 178.645 176.600 -0.187 0.000 0.982 272 E CA 0.939 57.255 56.400 -0.141 0.000 0.800 272 E CB 0.161 29.802 29.700 -0.099 0.000 0.756 272 E HN 0.413 nan 8.360 nan 0.000 0.449 273 K N 0.490 120.806 120.400 -0.139 0.000 2.074 273 K HA -0.183 4.137 4.320 0.001 0.000 0.209 273 K C 2.317 178.790 176.600 -0.212 0.000 1.048 273 K CA 1.227 57.433 56.287 -0.135 0.000 0.926 273 K CB -0.332 32.127 32.500 -0.068 0.000 0.713 273 K HN 0.209 nan 8.250 nan 0.000 0.444 274 L N 1.686 122.779 121.223 -0.217 0.000 2.079 274 L HA -0.208 4.133 4.340 0.001 0.000 0.210 274 L C 2.778 179.299 176.870 -0.582 0.000 1.081 274 L CA 1.540 56.211 54.840 -0.281 0.000 0.752 274 L CB -0.632 41.405 42.059 -0.037 0.000 0.896 274 L HN 0.336 nan 8.230 nan 0.000 0.433 275 S N -0.815 114.374 115.700 -0.852 0.000 2.423 275 S HA -0.176 4.294 4.470 0.001 0.000 0.231 275 S C 1.897 176.060 174.600 -0.729 0.000 1.014 275 S CA 0.846 58.159 58.200 -1.479 0.000 0.965 275 S CB -0.114 62.462 63.200 -1.039 0.000 0.785 275 S HN 0.269 nan 8.310 nan 0.000 0.495 276 K N 0.734 120.873 120.400 -0.435 0.000 2.305 276 K HA 0.258 4.578 4.320 0.001 0.000 0.199 276 K C 1.589 178.060 176.600 -0.215 0.000 1.047 276 K CA 0.502 56.631 56.287 -0.262 0.000 0.976 276 K CB 0.083 32.474 32.500 -0.182 0.000 0.765 276 K HN 0.273 nan 8.250 nan 0.000 0.474 277 R N -0.794 119.543 120.500 -0.271 0.000 2.700 277 R HA 0.095 4.435 4.340 0.001 0.000 0.377 277 R C 0.604 176.755 176.300 -0.249 0.000 1.130 277 R CA -0.039 55.926 56.100 -0.225 0.000 1.055 277 R CB 0.070 30.245 30.300 -0.210 0.000 1.387 277 R HN 0.233 nan 8.270 nan 0.000 0.580 278 H N 0.651 119.558 119.070 -0.271 0.000 2.319 278 H HA -0.109 4.447 4.556 0.001 0.000 0.299 278 H C 1.896 177.182 175.328 -0.071 0.000 1.092 278 H CA 2.360 58.341 56.048 -0.112 0.000 1.302 278 H CB 0.317 30.098 29.762 0.032 0.000 1.373 278 H HN 0.306 nan 8.280 nan 0.000 0.497 279 A N 0.338 123.123 122.820 -0.058 0.000 1.898 279 A HA -0.138 4.183 4.320 0.001 0.000 0.216 279 A C 2.241 179.740 177.584 -0.142 0.000 1.181 279 A CA 1.701 53.680 52.037 -0.096 0.000 0.620 279 A CB -0.377 18.613 19.000 -0.018 0.000 0.819 279 A HN 0.580 nan 8.150 nan 0.000 0.442 280 E N -0.578 119.558 120.200 -0.107 0.000 2.110 280 E HA -0.143 4.207 4.350 0.001 0.000 0.193 280 E C 1.865 178.400 176.600 -0.109 0.000 0.988 280 E CA 1.381 57.724 56.400 -0.094 0.000 0.804 280 E CB -0.366 29.313 29.700 -0.035 0.000 0.745 280 E HN 0.801 nan 8.360 nan 0.000 0.458 281 H N -0.117 118.740 119.070 -0.355 0.000 2.276 281 H HA -0.084 4.472 4.556 0.001 0.000 0.301 281 H C 2.055 176.930 175.328 -0.754 0.000 1.073 281 H CA 1.052 56.724 56.048 -0.627 0.000 1.311 281 H CB -0.008 29.278 29.762 -0.793 0.000 1.379 281 H HN 0.090 nan 8.280 nan 0.000 0.494 282 I N 1.418 121.673 120.570 -0.525 0.000 2.181 282 I HA -0.349 3.822 4.170 0.001 0.000 0.247 282 I C 2.470 178.521 176.117 -0.109 0.000 1.081 282 I CA 1.507 62.627 61.300 -0.300 0.000 1.340 282 I CB -0.825 36.992 38.000 -0.306 0.000 1.036 282 I HN 0.269 nan 8.210 nan 0.000 0.417 283 K N 0.581 120.892 120.400 -0.149 0.000 2.103 283 K HA -0.156 4.165 4.320 0.001 0.000 0.207 283 K C 1.834 178.394 176.600 -0.068 0.000 1.048 283 K CA 0.952 57.164 56.287 -0.124 0.000 0.930 283 K CB 0.142 32.503 32.500 -0.231 0.000 0.716 283 K HN 0.232 nan 8.250 nan 0.000 0.444 284 L N -0.916 120.271 121.223 -0.060 0.000 2.226 284 L HA -0.050 4.291 4.340 0.001 0.000 0.218 284 L C 1.035 178.098 176.870 0.322 0.000 1.162 284 L CA 0.842 55.794 54.840 0.186 0.000 2.417 284 L CB -1.057 41.099 42.059 0.162 0.000 2.139 284 L HN 0.287 nan 8.230 nan 0.000 1.037 285 Y N 0.465 120.797 120.300 0.054 0.000 4.808 285 Y HA -0.280 4.270 4.550 0.001 0.000 0.212 285 Y C 0.872 176.805 175.900 0.054 0.000 1.003 285 Y CA 0.342 58.468 58.100 0.043 0.000 1.871 285 Y CB -1.434 37.045 38.460 0.031 0.000 1.610 285 Y HN 0.699 nan 8.280 nan 0.000 0.556 286 G N -0.115 108.806 108.800 0.203 0.000 2.906 286 G HA2 0.116 4.077 3.960 0.001 0.000 0.686 286 G HA3 0.116 4.077 3.960 0.001 0.000 0.686 286 G C -0.339 174.624 174.900 0.106 0.000 1.170 286 G CA -0.584 44.590 45.100 0.122 0.000 0.775 286 G HN 0.808 nan 8.290 nan 0.000 0.630 287 S N 0.771 116.518 115.700 0.078 0.000 2.603 287 S HA 0.498 4.969 4.470 0.001 0.000 0.268 287 S C 0.737 175.333 174.600 -0.005 0.000 1.317 287 S CA 0.432 58.667 58.200 0.058 0.000 1.012 287 S CB 1.153 64.392 63.200 0.064 0.000 0.926 287 S HN 2.026 nan 8.310 nan 0.000 0.539 288 D N -0.429 119.982 120.400 0.019 0.000 2.764 288 D HA -0.231 4.410 4.640 0.001 0.000 0.225 288 D C 0.398 176.701 176.300 0.005 0.000 1.190 288 D CA 0.918 54.929 54.000 0.018 0.000 0.612 288 D CB -1.694 39.128 40.800 0.037 0.000 1.024 288 D HN 0.548 nan 8.370 nan 0.000 0.411 289 N N 0.783 119.503 118.700 0.033 0.000 2.453 289 N HA -0.129 4.612 4.740 0.001 0.000 0.183 289 N C 1.028 176.584 175.510 0.076 0.000 1.041 289 N CA 1.363 54.447 53.050 0.058 0.000 0.900 289 N CB -0.060 38.480 38.487 0.089 0.000 0.961 289 N HN 0.567 nan 8.380 nan 0.000 0.443 290 D N -0.155 120.290 120.400 0.075 0.000 2.265 290 D HA -0.204 4.437 4.640 0.001 0.000 0.208 290 D C 1.353 177.705 176.300 0.086 0.000 0.977 290 D CA 1.031 55.080 54.000 0.080 0.000 0.871 290 D CB -0.689 40.156 40.800 0.075 0.000 0.925 290 D HN 0.491 nan 8.370 nan 0.000 0.485 291 M N -1.150 118.508 119.600 0.095 0.000 2.581 291 M HA 0.303 4.784 4.480 0.001 0.000 0.224 291 M C 0.778 177.148 176.300 0.116 0.000 1.171 291 M CA -0.150 55.218 55.300 0.114 0.000 0.993 291 M CB -0.038 32.652 32.600 0.151 0.000 1.685 291 M HN -0.100 nan 8.290 nan 0.000 0.479 302 M N 2.664 122.343 119.600 0.131 0.000 2.319 302 M HA 0.001 4.481 4.480 0.001 0.000 0.265 302 M C 1.865 178.332 176.300 0.278 0.000 1.068 302 M CA 2.089 57.497 55.300 0.180 0.000 1.118 302 M CB -1.320 31.352 32.600 0.120 0.000 1.395 302 M HN 0.921 nan 8.290 nan 0.000 0.435 303 T N -3.107 111.563 114.554 0.192 0.000 3.000 303 T HA 0.416 4.766 4.350 0.001 0.000 0.248 303 T C 0.779 175.504 174.700 0.043 0.000 1.034 303 T CA 0.090 62.289 62.100 0.165 0.000 1.060 303 T CB 0.053 68.974 68.868 0.088 0.000 0.983 303 T HN 0.198 nan 8.240 nan 0.000 0.482 304 A N 1.368 124.175 122.820 -0.022 0.000 2.327 304 A HA 0.669 4.990 4.320 0.001 0.000 0.283 304 A C -0.975 176.419 177.584 -0.318 0.000 1.127 304 A CA -0.715 51.249 52.037 -0.123 0.000 0.810 304 A CB 0.178 19.145 19.000 -0.056 0.000 1.066 304 A HN 0.534 nan 8.150 nan 0.000 0.492 305 F N 2.792 122.451 119.950 -0.484 0.000 2.467 305 F HA 0.597 5.125 4.527 0.001 0.000 0.336 305 F C 0.337 176.022 175.800 -0.191 0.000 1.123 305 F CA 0.174 57.908 58.000 -0.444 0.000 0.964 305 F CB 1.635 40.343 39.000 -0.487 0.000 1.136 305 F HN 0.713 nan 8.300 nan 0.000 0.447 306 S N 3.510 118.930 115.700 -0.467 0.000 2.618 306 S HA 0.887 5.357 4.470 0.001 0.000 0.277 306 S C -1.078 173.292 174.600 -0.383 0.000 1.138 306 S CA -0.298 57.764 58.200 -0.230 0.000 0.844 306 S CB 1.645 64.766 63.200 -0.132 0.000 1.127 306 S HN 1.051 nan 8.310 nan 0.000 0.474 307 S N -0.193 115.425 115.700 -0.137 0.000 2.579 307 S HA 0.977 5.447 4.470 0.001 0.000 0.272 307 S C -0.257 174.315 174.600 -0.046 0.000 1.141 307 S CA -0.382 57.755 58.200 -0.105 0.000 0.843 307 S CB 1.099 64.285 63.200 -0.023 0.000 1.122 307 S HN 2.232 nan 8.310 nan 0.000 0.468 308 G N 0.217 108.994 108.800 -0.038 0.000 2.411 308 G HA2 0.486 4.446 3.960 0.001 0.000 0.295 308 G HA3 0.486 4.446 3.960 0.001 0.000 0.295 308 G C -1.382 173.506 174.900 -0.019 0.000 1.542 308 G CA -0.479 44.606 45.100 -0.025 0.000 0.814 308 G HN 1.046 nan 8.290 nan 0.000 0.557 309 V N 1.142 121.046 119.914 -0.017 0.000 2.843 309 V HA 0.418 4.539 4.120 0.001 0.000 0.305 309 V C 1.533 177.619 176.094 -0.014 0.000 1.065 309 V CA 0.877 63.167 62.300 -0.017 0.000 1.116 309 V CB 1.109 32.919 31.823 -0.021 0.000 0.968 309 V HN 2.528 nan 8.190 nan 0.000 0.487 310 A N 3.776 126.590 122.820 -0.011 0.000 1.999 310 A HA -0.203 4.118 4.320 0.001 0.000 0.261 310 A C 0.356 177.938 177.584 -0.004 0.000 1.316 310 A CA 1.000 53.035 52.037 -0.003 0.000 0.752 310 A CB -1.384 17.614 19.000 -0.004 0.000 1.166 310 A HN 0.851 nan 8.150 nan 0.000 0.311 311 N N 0.001 118.700 118.700 -0.003 0.000 2.653 311 N HA 0.252 4.993 4.740 0.001 0.000 0.261 311 N C 0.607 176.111 175.510 -0.009 0.000 1.216 311 N CA -0.549 52.494 53.050 -0.012 0.000 0.784 311 N CB 0.770 39.243 38.487 -0.024 0.000 1.327 311 N HN 0.505 nan 8.380 nan 0.000 0.539 312 R N 0.146 120.647 120.500 0.001 0.000 2.346 312 R HA 0.110 4.450 4.340 0.001 0.000 0.199 312 R C 1.356 177.654 176.300 -0.003 0.000 1.015 312 R CA 0.673 56.780 56.100 0.012 0.000 1.058 312 R CB 0.282 30.598 30.300 0.027 0.000 0.921 312 R HN 0.371 nan 8.270 nan 0.000 0.475 313 G N 0.004 108.793 108.800 -0.019 0.000 2.762 313 G HA2 -0.051 3.909 3.960 0.001 0.000 0.209 313 G HA3 -0.051 3.909 3.960 0.001 0.000 0.209 313 G C 0.422 175.292 174.900 -0.050 0.000 1.134 313 G CA -0.200 44.885 45.100 -0.026 0.000 0.781 313 G HN 0.230 nan 8.290 nan 0.000 0.528 314 S N 0.255 115.914 115.700 -0.069 0.000 2.655 314 S HA 0.414 4.885 4.470 0.001 0.000 0.265 314 S C 1.280 175.785 174.600 -0.157 0.000 1.240 314 S CA -0.050 58.077 58.200 -0.121 0.000 0.986 314 S CB 1.731 64.857 63.200 -0.123 0.000 0.985 314 S HN 0.001 nan 8.310 nan 0.000 0.562 315 S N -0.076 115.454 115.700 -0.283 0.000 2.371 315 S HA 0.146 4.617 4.470 0.001 0.000 0.224 315 S C 0.657 175.126 174.600 -0.218 0.000 1.029 315 S CA 0.658 58.677 58.200 -0.302 0.000 0.978 315 S CB -0.286 62.533 63.200 -0.635 0.000 0.833 315 S HN 0.564 nan 8.310 nan 0.000 0.466 316 I N 1.450 121.861 120.570 -0.266 0.000 2.465 316 I HA 0.449 4.620 4.170 0.001 0.000 0.291 316 I C -0.093 176.014 176.117 -0.016 0.000 1.014 316 I CA -0.421 60.853 61.300 -0.043 0.000 1.093 316 I CB 1.653 39.657 38.000 0.008 0.000 1.267 316 I HN 0.091 nan 8.210 nan 0.000 0.431 317 R N 6.807 127.344 120.500 0.062 0.000 2.480 317 R HA 0.634 4.974 4.340 0.001 0.000 0.306 317 R C -1.334 175.014 176.300 0.081 0.000 0.958 317 R CA -0.569 55.557 56.100 0.044 0.000 0.861 317 R CB 1.566 31.886 30.300 0.032 0.000 1.171 317 R HN 0.593 nan 8.270 nan 0.000 0.445 318 I N 6.576 127.167 120.570 0.034 0.000 2.312 318 I HA 0.282 4.452 4.170 0.001 0.000 0.291 318 I C -2.011 174.078 176.117 -0.047 0.000 1.031 318 I CA -2.517 58.782 61.300 -0.002 0.000 1.293 318 I CB 1.529 39.522 38.000 -0.011 0.000 1.403 318 I HN 0.395 nan 8.210 nan 0.000 0.484 319 P HA 0.025 nan 4.420 nan 0.000 0.264 319 P C 0.681 177.930 177.300 -0.085 0.000 1.183 319 P CA -0.036 63.011 63.100 -0.088 0.000 0.763 319 P CB 0.564 32.156 31.700 -0.180 0.000 0.807 320 R N 2.388 122.863 120.500 -0.041 0.000 2.103 320 R HA -0.175 4.166 4.340 0.001 0.000 0.242 320 R C 1.778 178.045 176.300 -0.055 0.000 1.142 320 R CA 2.380 58.457 56.100 -0.038 0.000 0.960 320 R CB -0.538 29.751 30.300 -0.017 0.000 0.858 320 R HN 0.499 nan 8.270 nan 0.000 0.439 321 S N 0.120 115.787 115.700 -0.054 0.000 2.369 321 S HA -0.183 4.288 4.470 0.001 0.000 0.225 321 S C 2.070 176.593 174.600 -0.130 0.000 1.043 321 S CA 1.739 59.898 58.200 -0.067 0.000 1.074 321 S CB -0.680 62.500 63.200 -0.033 0.000 0.962 321 S HN 0.152 nan 8.310 nan 0.000 0.433 322 V N 2.448 122.249 119.914 -0.188 0.000 2.255 322 V HA -0.254 3.866 4.120 0.001 0.000 0.247 322 V C 2.830 178.822 176.094 -0.170 0.000 1.051 322 V CA 1.827 63.979 62.300 -0.247 0.000 1.018 322 V CB -1.462 30.160 31.823 -0.335 0.000 0.641 322 V HN 0.594 nan 8.190 nan 0.000 0.445 323 A N 0.218 122.968 122.820 -0.116 0.000 1.873 323 A HA -0.302 4.019 4.320 0.001 0.000 0.218 323 A C 2.479 180.027 177.584 -0.059 0.000 1.193 323 A CA 3.228 55.223 52.037 -0.069 0.000 0.629 323 A CB -0.952 18.018 19.000 -0.050 0.000 0.826 323 A HN 0.552 nan 8.150 nan 0.000 0.447 324 K N -0.210 120.153 120.400 -0.061 0.000 2.152 324 K HA -0.138 4.183 4.320 0.001 0.000 0.206 324 K C 1.704 178.276 176.600 -0.046 0.000 1.048 324 K CA 1.901 58.162 56.287 -0.043 0.000 0.933 324 K CB -0.681 31.798 32.500 -0.035 0.000 0.721 324 K HN 0.764 nan 8.250 nan 0.000 0.447 325 E N -2.067 118.069 120.200 -0.107 0.000 2.452 325 E HA 0.188 4.539 4.350 0.001 0.000 0.197 325 E C 1.070 177.634 176.600 -0.060 0.000 1.022 325 E CA 0.305 56.621 56.400 -0.138 0.000 0.890 325 E CB 0.437 29.925 29.700 -0.354 0.000 0.918 325 E HN 0.670 nan 8.360 nan 0.000 0.496 326 G N 1.232 110.010 108.800 -0.036 0.000 2.176 326 G HA2 -0.288 3.672 3.960 0.001 0.000 0.253 326 G HA3 -0.288 3.672 3.960 0.001 0.000 0.253 326 G C -0.164 174.873 174.900 0.228 0.000 0.979 326 G CA 0.863 46.027 45.100 0.107 0.000 0.641 326 G HN 0.322 nan 8.290 nan 0.000 0.530 327 Y N -3.354 116.961 120.300 0.025 0.000 2.656 327 Y HA 0.731 5.281 4.550 0.001 0.000 0.334 327 Y C 0.639 176.561 175.900 0.036 0.000 1.179 327 Y CA -0.592 57.533 58.100 0.043 0.000 1.050 327 Y CB 0.832 39.321 38.460 0.050 0.000 1.308 327 Y HN 1.504 nan 8.280 nan 0.000 0.456 328 G N 0.683 109.570 108.800 0.144 0.000 2.350 328 G HA2 0.297 4.258 3.960 0.001 0.000 0.085 328 G HA3 0.297 4.258 3.960 0.001 0.000 0.085 328 G C -1.729 173.287 174.900 0.194 0.000 1.159 328 G CA 0.009 45.169 45.100 0.100 0.000 1.146 328 G HN 1.521 nan 8.290 nan 0.000 0.449 329 Y N -0.595 119.758 120.300 0.088 0.000 2.689 329 Y HA 0.850 5.401 4.550 0.001 0.000 0.333 329 Y C -0.692 175.296 175.900 0.146 0.000 1.190 329 Y CA -1.928 56.212 58.100 0.068 0.000 1.063 329 Y CB 0.962 39.416 38.460 -0.009 0.000 1.294 329 Y HN 1.138 nan 8.280 nan 0.000 0.466 330 F N -0.844 119.253 119.950 0.244 0.000 2.579 330 F HA 0.740 5.268 4.527 0.001 0.000 0.324 330 F C -0.787 175.198 175.800 0.307 0.000 1.058 330 F CA -1.355 56.736 58.000 0.152 0.000 0.944 330 F CB 2.112 41.179 39.000 0.112 0.000 1.245 330 F HN 0.679 nan 8.300 nan 0.000 0.477 331 E N 1.594 122.017 120.200 0.371 0.000 2.114 331 E HA 0.122 4.472 4.350 0.001 0.000 0.266 331 E C -1.617 175.135 176.600 0.254 0.000 0.896 331 E CA -0.699 55.857 56.400 0.261 0.000 0.750 331 E CB 0.835 30.671 29.700 0.225 0.000 1.121 331 E HN 0.682 nan 8.360 nan 0.000 0.413 332 D N 4.341 124.892 120.400 0.251 0.000 2.365 332 D HA 0.071 4.711 4.640 0.001 0.000 0.237 332 D C 0.389 176.693 176.300 0.006 0.000 1.190 332 D CA -0.102 54.038 54.000 0.234 0.000 0.867 332 D CB 0.621 41.653 40.800 0.387 0.000 1.050 332 D HN 0.497 nan 8.370 nan 0.000 0.491 333 R N 3.170 123.592 120.500 -0.129 0.000 2.334 333 R HA 0.154 4.494 4.340 0.001 0.000 0.220 333 R C 1.460 177.651 176.300 -0.183 0.000 0.917 333 R CA -0.091 55.724 56.100 -0.475 0.000 1.073 333 R CB 0.545 30.531 30.300 -0.523 0.000 1.056 333 R HN 0.310 nan 8.270 nan 0.000 0.506 334 R N 1.035 121.558 120.500 0.038 0.000 2.075 334 R HA 0.043 4.384 4.340 0.001 0.000 0.226 334 R C -1.561 174.820 176.300 0.135 0.000 1.114 334 R CA 0.214 56.430 56.100 0.193 0.000 0.972 334 R CB -1.300 29.268 30.300 0.447 0.000 0.869 334 R HN 0.144 nan 8.270 nan 0.000 0.437 335 P HA 0.019 nan 4.420 nan 0.000 0.268 335 P C -0.867 176.391 177.300 -0.071 0.000 1.205 335 P CA 0.302 63.187 63.100 -0.358 0.000 0.771 335 P CB 0.970 32.279 31.700 -0.651 0.000 0.858 336 A N 2.314 125.121 122.820 -0.021 0.000 2.271 336 A HA 0.292 4.613 4.320 0.001 0.000 0.288 336 A C 1.942 179.526 177.584 0.000 0.000 1.094 336 A CA 0.176 52.227 52.037 0.023 0.000 0.828 336 A CB -0.114 18.907 19.000 0.035 0.000 1.091 336 A HN 0.496 nan 8.150 nan 0.000 0.493 337 S N 0.476 116.202 115.700 0.044 0.000 2.387 337 S HA -0.206 4.265 4.470 0.001 0.000 0.230 337 S C 1.394 176.035 174.600 0.068 0.000 1.035 337 S CA 2.070 60.323 58.200 0.088 0.000 1.014 337 S CB -0.666 62.637 63.200 0.171 0.000 0.836 337 S HN 0.909 nan 8.310 nan 0.000 0.466 338 N N 0.836 119.562 118.700 0.042 0.000 2.370 338 N HA 0.079 4.819 4.740 0.001 0.000 0.198 338 N C 0.184 175.653 175.510 -0.069 0.000 1.156 338 N CA -0.239 52.810 53.050 -0.002 0.000 0.839 338 N CB -0.775 37.737 38.487 0.042 0.000 0.989 338 N HN 0.353 nan 8.380 nan 0.000 0.468 339 I N 1.564 122.075 120.570 -0.097 0.000 2.892 339 I HA 0.016 4.187 4.170 0.001 0.000 0.287 339 I C -0.008 176.021 176.117 -0.146 0.000 1.205 339 I CA -0.896 60.353 61.300 -0.085 0.000 1.409 339 I CB 0.341 38.261 38.000 -0.133 0.000 1.367 339 I HN 0.090 nan 8.210 nan 0.000 0.597 340 D N 8.925 129.335 120.400 0.017 0.000 2.365 340 D HA 0.229 4.869 4.640 0.001 0.000 0.237 340 D C -1.741 174.560 176.300 0.003 0.000 1.190 340 D CA -2.184 51.879 54.000 0.104 0.000 0.867 340 D CB 1.323 42.371 40.800 0.413 0.000 1.050 340 D HN 0.292 nan 8.370 nan 0.000 0.491 341 P HA -0.224 nan 4.420 nan 0.000 0.217 341 P C 0.978 178.226 177.300 -0.088 0.000 1.148 341 P CA 1.134 64.054 63.100 -0.299 0.000 0.828 341 P CB 0.090 31.468 31.700 -0.536 0.000 0.783 342 Y N -0.078 120.341 120.300 0.200 0.000 2.165 342 Y HA -0.135 4.416 4.550 0.001 0.000 0.286 342 Y C 2.781 178.796 175.900 0.192 0.000 1.155 342 Y CA 0.730 58.983 58.100 0.256 0.000 1.164 342 Y CB -1.640 37.027 38.460 0.345 0.000 0.978 342 Y HN -0.148 nan 8.280 nan 0.000 0.513 343 L N -1.506 119.928 121.223 0.353 0.000 2.027 343 L HA -0.187 4.153 4.340 0.001 0.000 0.206 343 L C 2.346 179.292 176.870 0.126 0.000 1.074 343 L CA 0.931 55.914 54.840 0.238 0.000 0.745 343 L CB -0.861 41.377 42.059 0.298 0.000 0.898 343 L HN 0.072 nan 8.230 nan 0.000 0.433 344 V N 0.143 120.099 119.914 0.070 0.000 2.237 344 V HA -0.290 3.831 4.120 0.001 0.000 0.245 344 V C 2.785 178.847 176.094 -0.053 0.000 1.046 344 V CA 2.492 64.793 62.300 0.002 0.000 1.007 344 V CB -0.802 30.922 31.823 -0.164 0.000 0.638 344 V HN 0.677 nan 8.190 nan 0.000 0.445 345 T N -1.666 112.778 114.554 -0.184 0.000 2.833 345 T HA -0.094 4.256 4.350 0.001 0.000 0.269 345 T C 1.918 176.664 174.700 0.077 0.000 1.054 345 T CA 1.490 63.344 62.100 -0.411 0.000 1.135 345 T CB -0.858 67.531 68.868 -0.800 0.000 0.869 345 T HN 0.487 nan 8.240 nan 0.000 0.466 346 G N 1.435 110.283 108.800 0.080 0.000 2.511 346 G HA2 -0.104 3.857 3.960 0.001 0.000 0.216 346 G HA3 -0.104 3.857 3.960 0.001 0.000 0.216 346 G C 1.485 176.349 174.900 -0.060 0.000 1.218 346 G CA 0.729 45.782 45.100 -0.078 0.000 0.788 346 G HN 0.539 nan 8.290 nan 0.000 0.560 347 I N 0.064 120.615 120.570 -0.031 0.000 2.493 347 I HA -0.059 4.112 4.170 0.001 0.000 0.254 347 I C 2.616 178.742 176.117 0.015 0.000 1.160 347 I CA 1.054 62.315 61.300 -0.065 0.000 1.445 347 I CB 0.037 37.914 38.000 -0.205 0.000 1.086 347 I HN 0.279 nan 8.210 nan 0.000 0.433 348 M N 0.158 119.816 119.600 0.097 0.000 2.067 348 M HA -0.277 4.203 4.480 0.001 0.000 0.260 348 M C 2.536 179.036 176.300 0.333 0.000 1.069 348 M CA 2.155 57.657 55.300 0.337 0.000 1.117 348 M CB -0.781 32.097 32.600 0.465 0.000 1.334 348 M HN 0.462 nan 8.290 nan 0.000 0.407 349 C N 0.521 119.999 119.300 0.297 0.000 2.432 349 C HA -0.181 4.280 4.460 0.001 0.000 0.277 349 C C 2.668 177.665 174.990 0.012 0.000 1.249 349 C CA 1.851 60.977 59.018 0.181 0.000 1.725 349 C CB -1.330 26.495 27.740 0.142 0.000 2.028 349 C HN 0.800 nan 8.230 nan 0.000 0.477 350 E N 0.071 120.283 120.200 0.019 0.000 2.086 350 E HA -0.299 4.051 4.350 0.001 0.000 0.200 350 E C 1.974 178.602 176.600 0.047 0.000 1.012 350 E CA 2.530 58.944 56.400 0.022 0.000 0.812 350 E CB -0.381 29.334 29.700 0.025 0.000 0.743 350 E HN 0.795 nan 8.360 nan 0.000 0.453 351 T N -2.379 112.248 114.554 0.122 0.000 3.057 351 T HA 0.109 4.460 4.350 0.001 0.000 0.254 351 T C 1.727 176.476 174.700 0.081 0.000 1.094 351 T CA 0.600 62.768 62.100 0.113 0.000 1.088 351 T CB 0.408 69.379 68.868 0.173 0.000 0.934 351 T HN 0.072 nan 8.240 nan 0.000 0.497 352 V N 0.243 120.223 119.914 0.111 0.000 2.685 352 V HA 0.076 4.196 4.120 0.001 0.000 0.244 352 V C 2.668 178.771 176.094 0.014 0.000 1.054 352 V CA 1.007 63.370 62.300 0.106 0.000 1.076 352 V CB -0.162 31.795 31.823 0.223 0.000 0.725 352 V HN 0.635 nan 8.190 nan 0.000 0.467 353 C N -0.317 118.914 119.300 -0.115 0.000 2.611 353 C HA 0.637 5.098 4.460 0.001 0.000 0.282 353 C C 1.177 175.991 174.990 -0.294 0.000 1.321 353 C CA 0.262 59.081 59.018 -0.331 0.000 1.747 353 C CB -0.433 26.843 27.740 -0.772 0.000 2.124 353 C HN 0.734 nan 8.230 nan 0.000 0.531 354 G N 0.201 108.898 108.800 -0.172 0.000 2.535 354 G HA2 0.460 4.420 3.960 0.001 0.000 0.662 354 G HA3 0.460 4.420 3.960 0.001 0.000 0.662 354 G C -0.544 174.463 174.900 0.178 0.000 1.417 354 G CA -0.424 44.719 45.100 0.072 0.000 0.866 354 G HN 0.607 nan 8.290 nan 0.000 0.647 355 A N 0.914 123.803 122.820 0.115 0.000 2.387 355 A HA 0.786 5.106 4.320 0.001 0.000 0.251 355 A C 0.578 178.228 177.584 0.110 0.000 1.113 355 A CA 0.437 52.532 52.037 0.097 0.000 0.794 355 A CB 0.225 19.256 19.000 0.051 0.000 1.069 355 A HN 1.409 nan 8.150 nan 0.000 0.506 356 I N -0.591 120.018 120.570 0.064 0.000 2.722 356 I HA 0.223 4.393 4.170 0.001 0.000 0.295 356 I C 0.246 176.374 176.117 0.017 0.000 1.161 356 I CA -0.608 60.712 61.300 0.033 0.000 1.032 356 I CB 2.337 40.347 38.000 0.018 0.000 1.244 356 I HN 0.895 nan 8.210 nan 0.000 0.421 357 D N 2.714 123.120 120.400 0.010 0.000 2.317 357 D HA -0.152 4.488 4.640 0.001 0.000 0.211 357 D C 1.092 177.396 176.300 0.006 0.000 0.966 357 D CA 0.869 54.874 54.000 0.008 0.000 0.876 357 D CB -0.040 40.763 40.800 0.006 0.000 0.927 357 D HN 0.561 nan 8.370 nan 0.000 0.519 358 N N 1.134 119.836 118.700 0.003 0.000 2.409 358 N HA -0.009 4.731 4.740 0.001 0.000 0.179 358 N C -0.324 175.188 175.510 0.003 0.000 1.032 358 N CA 0.654 53.706 53.050 0.003 0.000 0.898 358 N CB 0.353 38.837 38.487 -0.006 0.000 0.971 358 N HN 0.273 nan 8.380 nan 0.000 0.441 359 A N -0.827 121.993 122.820 0.000 0.000 2.589 359 A HA 0.443 4.764 4.320 0.001 0.000 0.296 359 A C -2.005 175.578 177.584 -0.002 0.000 1.062 359 A CA -0.769 51.266 52.037 -0.003 0.000 0.686 359 A CB 1.215 20.202 19.000 -0.022 0.000 1.282 359 A HN 0.155 nan 8.150 nan 0.000 0.404 360 D N 2.616 123.013 120.400 -0.004 0.000 2.469 360 D HA 0.397 5.038 4.640 0.001 0.000 0.251 360 D C 0.854 177.143 176.300 -0.019 0.000 1.173 360 D CA -0.532 53.462 54.000 -0.010 0.000 0.882 360 D CB 0.891 41.685 40.800 -0.009 0.000 1.129 360 D HN 0.264 nan 8.370 nan 0.000 0.549 361 M N 1.534 121.118 119.600 -0.027 0.000 2.065 361 M HA -0.132 4.348 4.480 0.001 0.000 0.259 361 M C 2.133 178.401 176.300 -0.055 0.000 1.069 361 M CA 1.461 56.740 55.300 -0.034 0.000 1.110 361 M CB -1.482 31.095 32.600 -0.039 0.000 1.328 361 M HN 0.555 nan 8.290 nan 0.000 0.405 362 T N -0.218 114.282 114.554 -0.089 0.000 2.833 362 T HA -0.146 4.205 4.350 0.001 0.000 0.269 362 T C 1.863 176.473 174.700 -0.150 0.000 1.054 362 T CA 1.378 63.370 62.100 -0.180 0.000 1.135 362 T CB 0.049 68.815 68.868 -0.170 0.000 0.869 362 T HN 0.371 nan 8.240 nan 0.000 0.466 363 K N 0.473 120.836 120.400 -0.062 0.000 2.097 363 K HA -0.029 4.291 4.320 0.001 0.000 0.205 363 K C 1.167 177.792 176.600 0.040 0.000 1.050 363 K CA 0.883 57.161 56.287 -0.013 0.000 0.938 363 K CB -0.193 32.303 32.500 -0.006 0.000 0.718 363 K HN 0.364 nan 8.250 nan 0.000 0.442 364 E N 0.763 120.977 120.200 0.023 0.000 1.943 364 E HA -0.111 4.239 4.350 0.001 0.000 0.254 364 E C -1.328 175.335 176.600 0.105 0.000 1.239 364 E CA 0.508 56.906 56.400 -0.003 0.000 1.027 364 E CB -0.549 29.112 29.700 -0.065 0.000 1.087 364 E HN 0.036 nan 8.360 nan 0.000 0.437 365 F N 2.685 122.529 119.950 -0.178 0.000 3.271 365 F HA 0.111 4.638 4.527 0.001 0.000 0.432 365 F C -0.645 175.102 175.800 -0.089 0.000 1.038 365 F CA -0.578 57.343 58.000 -0.132 0.000 1.301 365 F CB 0.287 39.236 39.000 -0.085 0.000 2.756 365 F HN 0.369 nan 8.300 nan 0.000 0.651 366 E N 0.000 120.156 120.200 -0.073 0.000 2.725 366 E HA 0.000 4.350 4.350 0.001 0.000 0.291 366 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 366 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440