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 3paj_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAMKETHNS QDRLAYLKQQ LPADITRSVI DTLKEDLGGT LDPAADITAS DATA SEQUENCE LIPADRISTA TIITREAGVF CGQLWADEVF KQLGGQVSIE WHVQDGDTLT DATA SEQUENCE PNQTLCTLTG PARILLTGER NAMNFIQTLS GCATATARYV QELKGTQCRL DATA SEQUENCE LDTRKTIPGL RSALKYAVAC GGGYNHRIGV FDAYLIKENH IIACGGIRQA DATA SEQUENCE ISTAKQLNPG KPVEVETETL AELEEAISAG ADIIMLDNFS LEMMREAVKI DATA SEQUENCE NAGRAALENS GNITLDNLKE CAETGVDYIS VGALTKHLKA LDLSMRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.567 174.600 -0.055 0.000 1.055 -2 S CA 0.000 58.172 58.200 -0.048 0.000 1.107 -2 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 -1 N N 1.021 119.702 118.700 -0.033 0.000 2.166 -1 N HA -0.062 4.679 4.740 0.001 0.000 0.186 -1 N C 2.058 177.573 175.510 0.007 0.000 1.019 -1 N CA 1.730 54.766 53.050 -0.023 0.000 0.856 -1 N CB -0.893 37.588 38.487 -0.011 0.000 0.993 -1 N HN 0.820 nan 8.380 nan 0.000 0.426 0 A N 1.424 124.262 122.820 0.030 0.000 1.908 0 A HA -0.110 4.210 4.320 0.001 0.000 0.218 0 A C 2.316 179.944 177.584 0.074 0.000 1.181 0 A CA 1.319 53.414 52.037 0.097 0.000 0.627 0 A CB -0.485 18.525 19.000 0.016 0.000 0.818 0 A HN 0.205 nan 8.150 nan 0.000 0.445 1 M N -1.059 118.531 119.600 -0.017 0.000 2.175 1 M HA -0.133 4.348 4.480 0.001 0.000 0.264 1 M C 2.246 178.451 176.300 -0.158 0.000 1.063 1 M CA 1.911 57.172 55.300 -0.064 0.000 1.119 1 M CB -0.303 32.230 32.600 -0.113 0.000 1.377 1 M HN 0.455 nan 8.290 nan 0.000 0.415 2 K N 0.456 120.750 120.400 -0.177 0.000 2.097 2 K HA -0.168 4.153 4.320 0.001 0.000 0.206 2 K C 1.754 178.316 176.600 -0.064 0.000 1.049 2 K CA 1.188 57.352 56.287 -0.205 0.000 0.933 2 K CB 0.150 32.572 32.500 -0.131 0.000 0.717 2 K HN 0.175 nan 8.250 nan 0.000 0.442 3 E N 0.042 120.230 120.200 -0.019 0.000 2.150 3 E HA -0.142 4.209 4.350 0.001 0.000 0.193 3 E C 2.060 178.660 176.600 0.000 0.000 0.985 3 E CA 1.734 58.103 56.400 -0.052 0.000 0.814 3 E CB -0.466 29.136 29.700 -0.163 0.000 0.752 3 E HN 0.593 nan 8.360 nan 0.000 0.466 4 T N -1.202 113.406 114.554 0.091 0.000 2.788 4 T HA -0.173 4.177 4.350 0.001 0.000 0.268 4 T C 1.688 176.501 174.700 0.188 0.000 1.044 4 T CA 1.443 63.598 62.100 0.093 0.000 1.139 4 T CB -0.373 68.547 68.868 0.087 0.000 0.867 4 T HN 0.111 nan 8.240 nan 0.000 0.454 5 H N 1.881 120.947 119.070 -0.007 0.000 2.357 5 H HA 0.131 4.687 4.556 0.001 0.000 0.301 5 H C 2.501 177.826 175.328 -0.004 0.000 1.082 5 H CA 1.388 57.438 56.048 0.002 0.000 1.342 5 H CB -0.567 29.195 29.762 -0.000 0.000 1.389 5 H HN 0.343 nan 8.280 nan 0.000 0.511 6 N N 0.085 118.844 118.700 0.098 0.000 2.104 6 N HA -0.118 4.622 4.740 0.001 0.000 0.190 6 N C 1.961 177.477 175.510 0.009 0.000 1.024 6 N CA 1.328 54.385 53.050 0.012 0.000 0.853 6 N CB -0.406 38.048 38.487 -0.056 0.000 1.008 6 N HN 0.191 nan 8.380 nan 0.000 0.424 7 S N 0.904 116.623 115.700 0.032 0.000 2.382 7 S HA -0.081 4.390 4.470 0.001 0.000 0.228 7 S C 1.791 176.458 174.600 0.111 0.000 1.027 7 S CA 0.894 59.145 58.200 0.084 0.000 0.991 7 S CB -0.072 63.222 63.200 0.156 0.000 0.823 7 S HN 0.343 nan 8.310 nan 0.000 0.469 8 Q N 1.082 120.939 119.800 0.095 0.000 2.172 8 Q HA -0.039 4.302 4.340 0.001 0.000 0.200 8 Q C 1.489 177.528 176.000 0.065 0.000 0.964 8 Q CA 0.964 56.814 55.803 0.078 0.000 0.855 8 Q CB -0.602 28.155 28.738 0.031 0.000 0.918 8 Q HN 0.475 nan 8.270 nan 0.000 0.444 9 D N 0.568 120.999 120.400 0.052 0.000 2.117 9 D HA -0.117 4.523 4.640 0.001 0.000 0.197 9 D C 2.000 178.348 176.300 0.080 0.000 0.987 9 D CA 0.927 54.960 54.000 0.055 0.000 0.829 9 D CB -0.104 40.715 40.800 0.033 0.000 0.961 9 D HN 0.184 nan 8.370 nan 0.000 0.460 10 R N -0.108 120.426 120.500 0.056 0.000 2.081 10 R HA -0.065 4.276 4.340 0.001 0.000 0.235 10 R C 2.162 178.553 176.300 0.152 0.000 1.131 10 R CA 0.460 56.603 56.100 0.072 0.000 0.960 10 R CB -0.367 29.939 30.300 0.009 0.000 0.856 10 R HN 0.113 nan 8.270 nan 0.000 0.436 11 L N 0.665 121.967 121.223 0.132 0.000 2.141 11 L HA -0.037 4.303 4.340 0.001 0.000 0.209 11 L C 2.131 179.084 176.870 0.139 0.000 1.094 11 L CA 1.713 56.642 54.840 0.148 0.000 0.763 11 L CB -0.653 41.487 42.059 0.135 0.000 0.908 11 L HN 0.145 nan 8.230 nan 0.000 0.437 12 A N -1.249 121.644 122.820 0.121 0.000 1.877 12 A HA -0.302 4.019 4.320 0.001 0.000 0.216 12 A C 2.324 179.974 177.584 0.111 0.000 1.186 12 A CA 1.812 53.906 52.037 0.095 0.000 0.620 12 A CB -1.252 17.796 19.000 0.080 0.000 0.822 12 A HN 0.600 nan 8.150 nan 0.000 0.443 13 Y N -0.240 120.083 120.300 0.039 0.000 2.207 13 Y HA -0.181 4.369 4.550 0.001 0.000 0.287 13 Y C 2.000 177.928 175.900 0.046 0.000 1.156 13 Y CA 1.852 59.981 58.100 0.048 0.000 1.182 13 Y CB -0.249 38.259 38.460 0.080 0.000 0.979 13 Y HN 0.236 nan 8.280 nan 0.000 0.521 14 L N 0.904 122.245 121.223 0.195 0.000 2.027 14 L HA -0.182 4.158 4.340 0.001 0.000 0.206 14 L C 2.235 179.088 176.870 -0.028 0.000 1.074 14 L CA 1.926 56.835 54.840 0.116 0.000 0.745 14 L CB -0.727 41.449 42.059 0.196 0.000 0.898 14 L HN 0.120 nan 8.230 nan 0.000 0.433 15 K N -1.042 119.349 120.400 -0.015 0.000 2.147 15 K HA -0.243 4.077 4.320 0.001 0.000 0.205 15 K C 2.066 178.583 176.600 -0.138 0.000 1.049 15 K CA 1.560 57.796 56.287 -0.085 0.000 0.936 15 K CB -0.184 32.297 32.500 -0.031 0.000 0.722 15 K HN 0.480 nan 8.250 nan 0.000 0.446 16 Q N 1.036 120.751 119.800 -0.143 0.000 2.167 16 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 16 Q C 2.035 177.895 176.000 -0.235 0.000 0.970 16 Q CA 1.367 57.062 55.803 -0.180 0.000 0.855 16 Q CB 0.180 28.805 28.738 -0.188 0.000 0.911 16 Q HN 0.326 nan 8.270 nan 0.000 0.438 17 Q N -0.369 119.257 119.800 -0.289 0.000 2.402 17 Q HA 0.041 4.382 4.340 0.001 0.000 0.206 17 Q C 1.951 177.830 176.000 -0.201 0.000 0.919 17 Q CA -0.080 55.560 55.803 -0.273 0.000 0.923 17 Q CB 0.269 28.794 28.738 -0.355 0.000 1.048 17 Q HN 0.448 nan 8.270 nan 0.000 0.515 18 L N 1.018 122.115 121.223 -0.210 0.000 2.013 18 L HA -0.175 4.166 4.340 0.001 0.000 0.212 18 L C -0.771 175.897 176.870 -0.336 0.000 1.073 18 L CA 1.443 56.121 54.840 -0.270 0.000 0.753 18 L CB -1.367 40.470 42.059 -0.371 0.000 0.890 18 L HN 0.209 nan 8.230 nan 0.000 0.432 19 P HA -0.232 nan 4.420 nan 0.000 0.215 19 P C 1.435 178.592 177.300 -0.238 0.000 1.157 19 P CA 2.056 64.985 63.100 -0.284 0.000 0.874 19 P CB -0.032 31.540 31.700 -0.213 0.000 0.790 20 A N -0.381 122.329 122.820 -0.185 0.000 1.898 20 A HA -0.203 4.117 4.320 0.001 0.000 0.216 20 A C 1.973 179.484 177.584 -0.120 0.000 1.181 20 A CA 2.049 54.004 52.037 -0.137 0.000 0.620 20 A CB -1.401 17.530 19.000 -0.114 0.000 0.819 20 A HN 0.096 nan 8.150 nan 0.000 0.442 21 D N 0.037 120.365 120.400 -0.119 0.000 2.144 21 D HA -0.095 4.546 4.640 0.001 0.000 0.200 21 D C 1.827 178.086 176.300 -0.068 0.000 0.978 21 D CA 1.009 54.980 54.000 -0.047 0.000 0.833 21 D CB -0.343 40.464 40.800 0.013 0.000 0.961 21 D HN 0.519 nan 8.370 nan 0.000 0.470 22 I N 0.825 121.226 120.570 -0.282 0.000 2.179 22 I HA -0.258 3.912 4.170 0.001 0.000 0.242 22 I C 2.316 178.262 176.117 -0.284 0.000 1.088 22 I CA 1.134 62.120 61.300 -0.523 0.000 1.357 22 I CB -0.349 37.078 38.000 -0.955 0.000 1.051 22 I HN -0.023 nan 8.210 nan 0.000 0.409 23 T N 0.364 114.788 114.554 -0.218 0.000 2.684 23 T HA -0.248 4.102 4.350 0.001 0.000 0.267 23 T C 1.997 176.666 174.700 -0.052 0.000 1.036 23 T CA 1.602 63.625 62.100 -0.129 0.000 1.148 23 T CB -0.334 68.467 68.868 -0.112 0.000 0.863 23 T HN 0.329 nan 8.240 nan 0.000 0.436 24 R N 0.876 121.358 120.500 -0.030 0.000 2.080 24 R HA -0.111 4.230 4.340 0.001 0.000 0.236 24 R C 2.544 178.892 176.300 0.081 0.000 1.137 24 R CA 1.979 58.090 56.100 0.020 0.000 0.943 24 R CB -0.487 29.825 30.300 0.021 0.000 0.846 24 R HN 0.245 nan 8.270 nan 0.000 0.431 25 S N 0.091 115.876 115.700 0.141 0.000 2.382 25 S HA -0.089 4.382 4.470 0.001 0.000 0.228 25 S C 1.945 176.759 174.600 0.358 0.000 1.027 25 S CA 1.291 59.662 58.200 0.284 0.000 0.991 25 S CB -0.086 63.404 63.200 0.484 0.000 0.823 25 S HN 0.198 nan 8.310 nan 0.000 0.469 26 V N 2.053 122.093 119.914 0.210 0.000 2.343 26 V HA -0.148 3.972 4.120 0.001 0.000 0.247 26 V C 2.056 178.236 176.094 0.143 0.000 1.051 26 V CA 1.447 63.856 62.300 0.181 0.000 1.036 26 V CB -0.601 31.195 31.823 -0.044 0.000 0.654 26 V HN 0.452 nan 8.190 nan 0.000 0.451 27 I N 0.097 120.713 120.570 0.077 0.000 2.179 27 I HA -0.234 3.936 4.170 0.001 0.000 0.242 27 I C 2.291 178.447 176.117 0.066 0.000 1.088 27 I CA 1.646 62.977 61.300 0.052 0.000 1.357 27 I CB -0.496 37.520 38.000 0.026 0.000 1.051 27 I HN 0.334 nan 8.210 nan 0.000 0.409 28 D N 0.301 120.751 120.400 0.083 0.000 2.178 28 D HA -0.133 4.508 4.640 0.001 0.000 0.201 28 D C 2.174 178.516 176.300 0.071 0.000 0.980 28 D CA 1.457 55.499 54.000 0.070 0.000 0.842 28 D CB -0.256 40.588 40.800 0.073 0.000 0.948 28 D HN 0.302 nan 8.370 nan 0.000 0.472 29 T N 1.003 115.627 114.554 0.116 0.000 2.770 29 T HA 0.000 4.351 4.350 0.001 0.000 0.263 29 T C 2.264 177.001 174.700 0.062 0.000 1.039 29 T CA 0.396 62.545 62.100 0.083 0.000 1.142 29 T CB -0.154 68.796 68.868 0.135 0.000 0.868 29 T HN 0.101 nan 8.240 nan 0.000 0.435 30 L N 0.484 121.755 121.223 0.079 0.000 2.046 30 L HA -0.089 4.252 4.340 0.001 0.000 0.208 30 L C 2.665 179.552 176.870 0.027 0.000 1.077 30 L CA 1.387 56.252 54.840 0.042 0.000 0.747 30 L CB -0.466 41.611 42.059 0.031 0.000 0.896 30 L HN 0.210 nan 8.230 nan 0.000 0.432 31 K N 0.284 120.702 120.400 0.030 0.000 2.032 31 K HA -0.235 4.086 4.320 0.001 0.000 0.209 31 K C 2.018 178.628 176.600 0.016 0.000 1.048 31 K CA 2.001 58.300 56.287 0.021 0.000 0.927 31 K CB -0.183 32.330 32.500 0.022 0.000 0.712 31 K HN 0.503 nan 8.250 nan 0.000 0.441 32 E N 0.774 120.983 120.200 0.016 0.000 2.110 32 E HA -0.241 4.110 4.350 0.001 0.000 0.193 32 E C 1.472 178.075 176.600 0.004 0.000 0.988 32 E CA 1.628 58.033 56.400 0.008 0.000 0.804 32 E CB -0.127 29.575 29.700 0.002 0.000 0.745 32 E HN 0.165 nan 8.360 nan 0.000 0.458 33 D N 0.744 121.148 120.400 0.006 0.000 2.162 33 D HA -0.016 4.624 4.640 0.001 0.000 0.203 33 D C 1.839 178.143 176.300 0.008 0.000 0.967 33 D CA 0.700 54.703 54.000 0.005 0.000 0.840 33 D CB 0.080 40.883 40.800 0.006 0.000 0.972 33 D HN 0.224 nan 8.370 nan 0.000 0.482 34 L N -1.044 120.185 121.223 0.010 0.000 2.591 34 L HA 0.284 4.625 4.340 0.001 0.000 0.228 34 L C 1.180 178.055 176.870 0.009 0.000 1.133 34 L CA 0.358 55.204 54.840 0.010 0.000 0.880 34 L CB 0.150 42.216 42.059 0.011 0.000 1.033 34 L HN 0.176 nan 8.230 nan 0.000 0.450 35 G N 0.056 108.861 108.800 0.008 0.000 2.248 35 G HA2 -0.084 3.876 3.960 0.001 0.000 0.252 35 G HA3 -0.084 3.876 3.960 0.001 0.000 0.252 35 G C 0.776 175.681 174.900 0.007 0.000 1.085 35 G CA 0.101 45.205 45.100 0.007 0.000 0.845 35 G HN 0.616 nan 8.290 nan 0.000 0.494 36 G N -2.312 106.493 108.800 0.008 0.000 2.157 36 G HA2 0.176 4.136 3.960 0.001 0.000 0.239 36 G HA3 0.176 4.136 3.960 0.001 0.000 0.239 36 G C 0.536 175.442 174.900 0.009 0.000 0.982 36 G CA 1.435 46.540 45.100 0.008 0.000 0.650 36 G HN 2.277 nan 8.290 nan 0.000 0.527 37 T N -1.137 113.422 114.554 0.010 0.000 2.883 37 T HA 0.629 4.979 4.350 0.001 0.000 0.296 37 T C 0.351 175.058 174.700 0.011 0.000 1.117 37 T CA -0.493 61.613 62.100 0.009 0.000 1.006 37 T CB 1.256 70.129 68.868 0.009 0.000 1.191 37 T HN 0.341 nan 8.240 nan 0.000 0.508 38 L N 2.117 123.346 121.223 0.010 0.000 2.667 38 L HA 0.408 4.748 4.340 0.001 0.000 0.232 38 L C 0.549 177.426 176.870 0.012 0.000 1.138 38 L CA 0.072 54.918 54.840 0.011 0.000 0.921 38 L CB 0.021 42.086 42.059 0.009 0.000 1.180 38 L HN 0.570 nan 8.230 nan 0.000 0.487 39 D N 0.802 121.210 120.400 0.012 0.000 2.336 39 D HA 0.129 4.770 4.640 0.001 0.000 0.249 39 D C -1.588 174.723 176.300 0.017 0.000 1.213 39 D CA -2.002 52.007 54.000 0.014 0.000 0.870 39 D CB 1.611 42.418 40.800 0.013 0.000 1.076 39 D HN -0.050 nan 8.370 nan 0.000 0.483 40 P HA -0.020 nan 4.420 nan 0.000 0.228 40 P C 0.807 178.122 177.300 0.026 0.000 1.151 40 P CA 0.555 63.671 63.100 0.026 0.000 0.770 40 P CB 0.153 31.876 31.700 0.038 0.000 0.786 41 A N 0.226 123.059 122.820 0.022 0.000 2.172 41 A HA 0.077 4.398 4.320 0.001 0.000 0.216 41 A C 2.178 179.772 177.584 0.016 0.000 1.154 41 A CA 1.279 53.328 52.037 0.020 0.000 0.701 41 A CB -1.213 17.797 19.000 0.017 0.000 0.789 41 A HN 0.214 nan 8.150 nan 0.000 0.465 42 A N -0.331 122.498 122.820 0.015 0.000 2.121 42 A HA -0.043 4.277 4.320 0.001 0.000 0.218 42 A C 1.067 178.659 177.584 0.013 0.000 1.154 42 A CA 0.879 52.923 52.037 0.013 0.000 0.679 42 A CB -0.282 18.725 19.000 0.012 0.000 0.795 42 A HN 0.387 nan 8.150 nan 0.000 0.458 43 D N 0.922 121.332 120.400 0.017 0.000 2.383 43 D HA 0.142 4.783 4.640 0.001 0.000 0.245 43 D C 1.410 177.718 176.300 0.014 0.000 1.263 43 D CA -0.137 53.874 54.000 0.018 0.000 0.936 43 D CB 0.006 40.822 40.800 0.026 0.000 1.053 43 D HN 0.516 nan 8.370 nan 0.000 0.507 44 I N 0.769 121.344 120.570 0.010 0.000 2.286 44 I HA -0.194 3.977 4.170 0.001 0.000 0.248 44 I C 1.441 177.560 176.117 0.004 0.000 1.115 44 I CA 0.782 62.086 61.300 0.006 0.000 1.392 44 I CB -0.488 37.515 38.000 0.005 0.000 1.065 44 I HN 0.076 nan 8.210 nan 0.000 0.418 45 T N 1.583 116.139 114.554 0.003 0.000 2.821 45 T HA 0.037 4.388 4.350 0.001 0.000 0.267 45 T C 2.173 176.868 174.700 -0.007 0.000 1.046 45 T CA 1.438 63.536 62.100 -0.004 0.000 1.139 45 T CB -0.386 68.479 68.868 -0.005 0.000 0.871 45 T HN 0.571 nan 8.240 nan 0.000 0.454 46 A N 2.095 124.916 122.820 0.002 0.000 2.019 46 A HA -0.086 4.235 4.320 0.001 0.000 0.219 46 A C 2.483 180.068 177.584 0.003 0.000 1.164 46 A CA 1.818 53.857 52.037 0.004 0.000 0.644 46 A CB -0.820 18.196 19.000 0.026 0.000 0.805 46 A HN 0.599 nan 8.150 nan 0.000 0.449 47 S N -0.297 115.406 115.700 0.004 0.000 2.547 47 S HA 0.042 4.512 4.470 0.001 0.000 0.235 47 S C 1.452 176.051 174.600 -0.002 0.000 0.980 47 S CA 0.944 59.147 58.200 0.004 0.000 0.941 47 S CB -0.592 62.612 63.200 0.006 0.000 0.763 47 S HN 0.487 nan 8.310 nan 0.000 0.532 48 L N 0.742 121.960 121.223 -0.009 0.000 2.552 48 L HA 0.248 4.588 4.340 0.001 0.000 0.227 48 L C 0.276 177.135 176.870 -0.017 0.000 1.146 48 L CA 0.079 54.911 54.840 -0.013 0.000 0.858 48 L CB -0.309 41.739 42.059 -0.018 0.000 0.969 48 L HN 0.320 nan 8.230 nan 0.000 0.451 49 I N 0.309 120.868 120.570 -0.018 0.000 2.428 49 I HA 0.304 4.474 4.170 0.001 0.000 0.296 49 I C -2.079 174.034 176.117 -0.007 0.000 0.985 49 I CA -2.738 58.550 61.300 -0.021 0.000 1.260 49 I CB 0.664 38.647 38.000 -0.029 0.000 1.389 49 I HN -0.295 nan 8.210 nan 0.000 0.484 50 P HA 0.062 nan 4.420 nan 0.000 0.265 50 P C 0.508 177.813 177.300 0.008 0.000 1.193 50 P CA 0.031 63.132 63.100 0.001 0.000 0.765 50 P CB 0.701 32.401 31.700 0.001 0.000 0.823 51 A N 3.925 126.751 122.820 0.010 0.000 1.948 51 A HA -0.227 4.093 4.320 0.001 0.000 0.220 51 A C 1.582 179.177 177.584 0.017 0.000 1.177 51 A CA 2.190 54.236 52.037 0.015 0.000 0.636 51 A CB -1.150 17.858 19.000 0.013 0.000 0.815 51 A HN 0.647 nan 8.150 nan 0.000 0.449 52 D N -1.031 119.377 120.400 0.014 0.000 2.349 52 D HA -0.023 4.617 4.640 0.001 0.000 0.224 52 D C 0.909 177.219 176.300 0.016 0.000 1.029 52 D CA -0.043 53.966 54.000 0.014 0.000 0.879 52 D CB -0.483 40.323 40.800 0.010 0.000 0.906 52 D HN 0.422 nan 8.370 nan 0.000 0.528 53 R N 0.398 120.909 120.500 0.018 0.000 2.442 53 R HA 0.226 4.567 4.340 0.001 0.000 0.291 53 R C -0.430 175.889 176.300 0.033 0.000 1.069 53 R CA -0.307 55.806 56.100 0.022 0.000 1.022 53 R CB 0.352 30.664 30.300 0.020 0.000 0.976 53 R HN -0.023 nan 8.270 nan 0.000 0.443 54 I N 2.734 123.322 120.570 0.030 0.000 2.404 54 I HA 0.314 4.484 4.170 0.001 0.000 0.293 54 I C -0.185 175.960 176.117 0.046 0.000 0.992 54 I CA -0.176 61.142 61.300 0.030 0.000 1.149 54 I CB 1.659 39.667 38.000 0.013 0.000 1.315 54 I HN 0.670 nan 8.210 nan 0.000 0.446 55 S N 3.344 119.081 115.700 0.062 0.000 2.661 55 S HA 0.719 5.189 4.470 0.001 0.000 0.285 55 S C -0.462 174.154 174.600 0.027 0.000 1.138 55 S CA -0.597 57.662 58.200 0.097 0.000 0.855 55 S CB 2.520 65.869 63.200 0.248 0.000 1.136 55 S HN 0.588 nan 8.310 nan 0.000 0.484 56 T N 1.480 116.039 114.554 0.008 0.000 2.848 56 T HA 0.802 5.152 4.350 0.001 0.000 0.285 56 T C -0.793 173.790 174.700 -0.195 0.000 0.995 56 T CA -0.421 61.621 62.100 -0.096 0.000 0.970 56 T CB 1.559 70.386 68.868 -0.069 0.000 0.976 56 T HN 0.820 nan 8.240 nan 0.000 0.441 57 A N 2.241 124.852 122.820 -0.349 0.000 2.469 57 A HA 0.923 5.243 4.320 0.001 0.000 0.299 57 A C -0.475 176.919 177.584 -0.317 0.000 1.098 57 A CA -0.768 50.966 52.037 -0.505 0.000 0.737 57 A CB 1.776 20.134 19.000 -1.070 0.000 1.312 57 A HN 0.659 nan 8.150 nan 0.000 0.414 58 T N 1.090 115.498 114.554 -0.244 0.000 2.876 58 T HA 0.586 4.937 4.350 0.001 0.000 0.289 58 T C -0.680 173.953 174.700 -0.111 0.000 1.014 58 T CA -0.086 61.926 62.100 -0.147 0.000 0.986 58 T CB 0.912 69.729 68.868 -0.085 0.000 1.021 58 T HN 0.447 nan 8.240 nan 0.000 0.458 59 I N 4.228 124.755 120.570 -0.072 0.000 2.354 59 I HA 0.553 4.723 4.170 0.001 0.000 0.292 59 I C -0.088 176.050 176.117 0.036 0.000 0.989 59 I CA -0.904 60.396 61.300 -0.001 0.000 1.188 59 I CB 1.131 39.157 38.000 0.043 0.000 1.342 59 I HN 0.565 nan 8.210 nan 0.000 0.457 60 I N 1.880 122.479 120.570 0.049 0.000 2.957 60 I HA 0.620 4.790 4.170 0.001 0.000 0.310 60 I C -0.375 175.790 176.117 0.079 0.000 1.063 60 I CA -0.541 60.792 61.300 0.055 0.000 1.033 60 I CB 2.332 40.350 38.000 0.031 0.000 1.230 60 I HN 0.364 nan 8.210 nan 0.000 0.447 61 T N 1.885 116.488 114.554 0.081 0.000 2.794 61 T HA 0.452 4.803 4.350 0.001 0.000 0.280 61 T C 0.659 175.395 174.700 0.060 0.000 0.987 61 T CA -0.564 61.588 62.100 0.087 0.000 0.993 61 T CB 1.064 69.997 68.868 0.109 0.000 0.939 61 T HN 0.768 nan 8.240 nan 0.000 0.449 62 R N 2.354 122.887 120.500 0.054 0.000 2.276 62 R HA 0.230 4.570 4.340 0.001 0.000 0.196 62 R C 0.343 176.665 176.300 0.037 0.000 0.961 62 R CA 0.418 56.542 56.100 0.040 0.000 1.024 62 R CB 0.480 30.802 30.300 0.036 0.000 0.940 62 R HN 0.645 nan 8.270 nan 0.000 0.480 63 E N -0.145 120.082 120.200 0.045 0.000 2.336 63 E HA 0.500 4.851 4.350 0.001 0.000 0.267 63 E C -1.167 175.461 176.600 0.047 0.000 0.906 63 E CA -0.803 55.621 56.400 0.040 0.000 0.781 63 E CB 2.035 31.759 29.700 0.039 0.000 1.261 63 E HN 0.071 nan 8.360 nan 0.000 0.436 64 A N 0.906 123.749 122.820 0.038 0.000 2.332 64 A HA 0.755 5.075 4.320 0.001 0.000 0.258 64 A C 0.436 178.048 177.584 0.046 0.000 1.087 64 A CA 0.763 52.825 52.037 0.040 0.000 0.802 64 A CB 0.499 19.516 19.000 0.028 0.000 1.042 64 A HN 0.710 nan 8.150 nan 0.000 0.489 65 G N -1.499 107.332 108.800 0.052 0.000 2.404 65 G HA2 0.460 4.421 3.960 0.001 0.000 0.253 65 G HA3 0.460 4.421 3.960 0.001 0.000 0.253 65 G C -1.536 173.403 174.900 0.064 0.000 1.253 65 G CA 0.106 45.237 45.100 0.052 0.000 0.917 65 G HN 1.366 nan 8.290 nan 0.000 0.480 66 V N 0.773 120.724 119.914 0.062 0.000 2.588 66 V HA 0.603 4.723 4.120 0.001 0.000 0.304 66 V C -0.693 175.459 176.094 0.097 0.000 1.042 66 V CA -0.595 61.747 62.300 0.071 0.000 0.877 66 V CB 1.561 33.394 31.823 0.017 0.000 0.996 66 V HN 0.797 nan 8.190 nan 0.000 0.425 67 F N 4.726 124.679 119.950 0.006 0.000 2.399 67 F HA 0.658 5.185 4.527 0.001 0.000 0.342 67 F C 0.028 175.820 175.800 -0.013 0.000 1.106 67 F CA -0.113 57.896 58.000 0.016 0.000 1.196 67 F CB 0.903 39.927 39.000 0.040 0.000 1.163 67 F HN 0.664 nan 8.300 nan 0.000 0.547 68 C N 4.318 122.931 119.300 -1.145 0.000 3.090 68 C HA 0.634 5.094 4.460 0.001 0.000 0.347 68 C C 0.217 174.657 174.990 -0.916 0.000 1.147 68 C CA 0.223 58.729 59.018 -0.853 0.000 1.305 68 C CB 0.914 28.416 27.740 -0.396 0.000 1.692 68 C HN 1.411 nan 8.230 nan 0.000 0.506 69 G N 3.794 112.310 108.800 -0.472 0.000 2.227 69 G HA2 -0.189 3.772 3.960 0.001 0.000 0.168 69 G HA3 -0.189 3.772 3.960 0.001 0.000 0.168 69 G C 0.870 175.827 174.900 0.094 0.000 1.006 69 G CA 0.662 45.699 45.100 -0.104 0.000 0.684 69 G HN 0.984 nan 8.290 nan 0.000 0.489 70 Q N 0.552 120.290 119.800 -0.104 0.000 2.112 70 Q HA -0.078 4.263 4.340 0.001 0.000 0.206 70 Q C 2.534 178.451 176.000 -0.139 0.000 0.987 70 Q CA 1.898 57.433 55.803 -0.447 0.000 0.858 70 Q CB -0.284 27.923 28.738 -0.885 0.000 0.905 70 Q HN 0.690 nan 8.270 nan 0.000 0.420 71 L N -0.954 120.237 121.223 -0.054 0.000 2.083 71 L HA -0.173 4.168 4.340 0.001 0.000 0.209 71 L C 2.603 179.348 176.870 -0.208 0.000 1.083 71 L CA 1.212 55.937 54.840 -0.193 0.000 0.752 71 L CB -0.655 41.132 42.059 -0.452 0.000 0.899 71 L HN 0.326 nan 8.230 nan 0.000 0.433 72 W N -0.083 121.095 121.300 -0.204 0.000 2.407 72 W HA -0.096 4.565 4.660 0.001 0.000 0.305 72 W C 2.699 179.091 176.519 -0.211 0.000 1.196 72 W CA 0.926 58.043 57.345 -0.381 0.000 1.311 72 W CB -0.395 28.689 29.460 -0.628 0.000 1.135 72 W HN 0.175 nan 8.180 nan 0.000 0.514 73 A N 0.725 123.725 122.820 0.299 0.000 1.933 73 A HA -0.217 4.103 4.320 0.001 0.000 0.218 73 A C 1.685 179.529 177.584 0.433 0.000 1.175 73 A CA 2.141 54.435 52.037 0.428 0.000 0.628 73 A CB -0.882 18.542 19.000 0.708 0.000 0.814 73 A HN 0.109 nan 8.150 nan 0.000 0.444 74 D N -0.682 119.953 120.400 0.392 0.000 2.117 74 D HA -0.147 4.494 4.640 0.001 0.000 0.197 74 D C 1.910 178.313 176.300 0.172 0.000 0.987 74 D CA 1.686 55.880 54.000 0.322 0.000 0.829 74 D CB -0.274 40.661 40.800 0.225 0.000 0.961 74 D HN 0.603 nan 8.370 nan 0.000 0.460 75 E N 0.564 120.782 120.200 0.030 0.000 2.106 75 E HA -0.107 4.243 4.350 0.001 0.000 0.192 75 E C 2.061 178.645 176.600 -0.027 0.000 0.984 75 E CA 0.477 56.845 56.400 -0.053 0.000 0.806 75 E CB -0.174 29.409 29.700 -0.194 0.000 0.750 75 E HN -0.015 nan 8.360 nan 0.000 0.458 76 V N 0.221 120.114 119.914 -0.035 0.000 2.252 76 V HA -0.284 3.836 4.120 0.001 0.000 0.249 76 V C 2.031 178.011 176.094 -0.190 0.000 1.056 76 V CA 2.175 64.398 62.300 -0.128 0.000 1.022 76 V CB -0.641 31.058 31.823 -0.207 0.000 0.641 76 V HN 0.303 nan 8.190 nan 0.000 0.445 77 F N 0.208 120.200 119.950 0.070 0.000 2.293 77 F HA -0.091 4.437 4.527 0.000 0.000 0.300 77 F C 2.332 178.151 175.800 0.032 0.000 1.086 77 F CA 1.781 59.812 58.000 0.051 0.000 1.375 77 F CB -0.463 38.565 39.000 0.047 0.000 1.045 77 F HN 0.075 nan 8.300 nan 0.000 0.516 78 K N -0.000 120.492 120.400 0.154 0.000 2.025 78 K HA -0.183 4.138 4.320 0.001 0.000 0.207 78 K C 2.108 178.736 176.600 0.046 0.000 1.049 78 K CA 1.249 57.585 56.287 0.081 0.000 0.933 78 K CB -0.065 32.457 32.500 0.038 0.000 0.714 78 K HN 0.096 nan 8.250 nan 0.000 0.438 79 Q N 0.495 120.306 119.800 0.018 0.000 2.226 79 Q HA -0.091 4.249 4.340 0.001 0.000 0.204 79 Q C 1.921 177.928 176.000 0.013 0.000 0.975 79 Q CA 0.992 56.797 55.803 0.003 0.000 0.866 79 Q CB 0.016 28.746 28.738 -0.013 0.000 0.915 79 Q HN 0.413 nan 8.270 nan 0.000 0.440 80 L N -0.921 120.315 121.223 0.021 0.000 2.599 80 L HA 0.070 4.411 4.340 0.001 0.000 0.230 80 L C 1.168 178.078 176.870 0.067 0.000 1.141 80 L CA 0.618 55.480 54.840 0.038 0.000 0.877 80 L CB -0.019 42.057 42.059 0.029 0.000 1.009 80 L HN 0.363 nan 8.230 nan 0.000 0.447 81 G N -1.559 107.280 108.800 0.064 0.000 2.296 81 G HA2 -0.143 3.817 3.960 0.001 0.000 0.188 81 G HA3 -0.143 3.817 3.960 0.001 0.000 0.188 81 G C 0.873 175.810 174.900 0.061 0.000 1.000 81 G CA -0.323 44.812 45.100 0.057 0.000 0.672 81 G HN 0.413 nan 8.290 nan 0.000 0.483 82 G N -0.225 108.628 108.800 0.088 0.000 2.155 82 G HA2 -0.326 3.635 3.960 0.001 0.000 0.257 82 G HA3 -0.326 3.635 3.960 0.001 0.000 0.257 82 G C 0.931 175.866 174.900 0.057 0.000 0.983 82 G CA 1.537 46.684 45.100 0.077 0.000 0.676 82 G HN 0.894 nan 8.290 nan 0.000 0.528 83 Q N -0.974 118.865 119.800 0.065 0.000 2.331 83 Q HA 0.254 4.594 4.340 0.001 0.000 0.203 83 Q C 1.210 177.212 176.000 0.003 0.000 0.944 83 Q CA 0.777 56.601 55.803 0.035 0.000 0.892 83 Q CB 0.543 29.308 28.738 0.044 0.000 0.983 83 Q HN 0.473 nan 8.270 nan 0.000 0.482 84 V N 1.959 121.873 119.914 -0.000 0.000 2.498 84 V HA 0.141 4.261 4.120 0.001 0.000 0.279 84 V C 0.136 176.130 176.094 -0.168 0.000 1.048 84 V CA -0.399 61.812 62.300 -0.149 0.000 0.967 84 V CB 1.415 33.012 31.823 -0.376 0.000 0.988 84 V HN 0.197 nan 8.190 nan 0.000 0.473 85 S N 5.795 121.379 115.700 -0.194 0.000 2.537 85 S HA 0.815 5.286 4.470 0.001 0.000 0.301 85 S C -0.846 173.596 174.600 -0.263 0.000 1.092 85 S CA -0.757 57.345 58.200 -0.163 0.000 1.048 85 S CB 1.634 64.768 63.200 -0.110 0.000 1.053 85 S HN 0.469 nan 8.310 nan 0.000 0.501 86 I N 1.457 121.873 120.570 -0.258 0.000 2.465 86 I HA 0.418 4.589 4.170 0.001 0.000 0.291 86 I C -0.208 175.653 176.117 -0.426 0.000 1.014 86 I CA -0.465 60.570 61.300 -0.441 0.000 1.093 86 I CB 2.036 39.706 38.000 -0.550 0.000 1.267 86 I HN 0.767 nan 8.210 nan 0.000 0.431 87 E N 5.901 125.796 120.200 -0.508 0.000 2.092 87 E HA 0.265 4.616 4.350 0.001 0.000 0.271 87 E C -1.629 174.530 176.600 -0.735 0.000 0.919 87 E CA -0.668 55.470 56.400 -0.438 0.000 0.760 87 E CB 0.911 30.418 29.700 -0.323 0.000 1.106 87 E HN 0.402 nan 8.360 nan 0.000 0.408 88 W N 3.363 124.451 121.300 -0.353 0.000 2.316 88 W HA 0.188 4.848 4.660 0.001 0.000 0.311 88 W C 1.013 177.266 176.519 -0.444 0.000 1.217 88 W CA -0.465 56.663 57.345 -0.362 0.000 1.199 88 W CB 0.825 30.184 29.460 -0.168 0.000 1.202 88 W HN 0.627 nan 8.180 nan 0.000 0.528 89 H N 2.291 121.420 119.070 0.098 0.000 2.586 89 H HA 0.220 4.777 4.556 0.001 0.000 0.273 89 H C 0.177 175.499 175.328 -0.011 0.000 0.997 89 H CA 0.228 56.287 56.048 0.018 0.000 1.177 89 H CB -0.179 29.564 29.762 -0.032 0.000 1.471 89 H HN 0.226 nan 8.280 nan 0.000 0.538 90 V N -1.809 118.120 119.914 0.024 0.000 3.159 90 V HA 0.554 4.674 4.120 0.001 0.000 0.308 90 V C -1.002 174.999 176.094 -0.156 0.000 1.190 90 V CA -1.099 61.123 62.300 -0.130 0.000 1.037 90 V CB 3.297 34.892 31.823 -0.380 0.000 1.060 90 V HN -0.134 nan 8.190 nan 0.000 0.437 91 Q N 0.081 119.845 119.800 -0.061 0.000 2.433 91 Q HA 0.483 4.824 4.340 0.001 0.000 0.279 91 Q C -1.516 174.647 176.000 0.272 0.000 1.105 91 Q CA -0.712 55.124 55.803 0.054 0.000 0.815 91 Q CB 2.032 30.798 28.738 0.047 0.000 1.403 91 Q HN 0.904 nan 8.270 nan 0.000 0.435 92 D N 0.441 121.028 120.400 0.311 0.000 2.533 92 D HA 0.199 4.840 4.640 0.001 0.000 0.236 92 D C 1.197 177.572 176.300 0.125 0.000 1.137 92 D CA 1.953 56.100 54.000 0.246 0.000 0.867 92 D CB 0.465 41.354 40.800 0.149 0.000 1.170 92 D HN 0.809 nan 8.370 nan 0.000 0.474 93 G N 2.355 111.199 108.800 0.074 0.000 2.217 93 G HA2 -0.248 3.712 3.960 0.001 0.000 0.246 93 G HA3 -0.248 3.712 3.960 0.001 0.000 0.246 93 G C 0.115 175.054 174.900 0.066 0.000 0.990 93 G CA -0.064 45.046 45.100 0.017 0.000 0.627 93 G HN 0.531 nan 8.290 nan 0.000 0.522 94 D N 1.495 121.973 120.400 0.131 0.000 2.399 94 D HA 0.469 5.109 4.640 0.001 0.000 0.241 94 D C 0.815 177.178 176.300 0.105 0.000 1.133 94 D CA 0.626 54.687 54.000 0.101 0.000 0.890 94 D CB 0.816 41.668 40.800 0.087 0.000 1.201 94 D HN 0.113 nan 8.370 nan 0.000 0.432 95 T N 1.984 116.579 114.554 0.068 0.000 2.884 95 T HA 0.371 4.722 4.350 0.001 0.000 0.298 95 T C 0.358 175.098 174.700 0.066 0.000 0.998 95 T CA -0.362 61.775 62.100 0.061 0.000 1.124 95 T CB 0.355 69.246 68.868 0.040 0.000 0.931 95 T HN 0.074 nan 8.240 nan 0.000 0.531 96 L N 3.111 124.379 121.223 0.075 0.000 2.334 96 L HA 0.620 4.960 4.340 0.001 0.000 0.273 96 L C 0.737 177.639 176.870 0.052 0.000 1.013 96 L CA -0.976 53.907 54.840 0.073 0.000 0.816 96 L CB 2.001 44.125 42.059 0.108 0.000 1.278 96 L HN 0.712 nan 8.230 nan 0.000 0.431 97 T N -0.735 113.844 114.554 0.041 0.000 2.912 97 T HA 0.563 4.914 4.350 0.001 0.000 0.288 97 T C -2.753 171.966 174.700 0.032 0.000 1.030 97 T CA -2.519 59.600 62.100 0.031 0.000 1.020 97 T CB 1.692 70.573 68.868 0.021 0.000 1.056 97 T HN 0.171 nan 8.240 nan 0.000 0.480 98 P HA 0.165 nan 4.420 nan 0.000 0.264 98 P C 0.055 177.368 177.300 0.022 0.000 1.183 98 P CA 0.544 63.660 63.100 0.027 0.000 0.763 98 P CB -0.169 31.543 31.700 0.020 0.000 0.807 99 N N -1.386 117.329 118.700 0.026 0.000 2.800 99 N HA -0.242 4.499 4.740 0.001 0.000 0.250 99 N C -0.036 175.481 175.510 0.012 0.000 1.078 99 N CA 0.446 53.507 53.050 0.019 0.000 0.804 99 N CB -1.292 37.202 38.487 0.012 0.000 1.135 99 N HN 0.586 nan 8.380 nan 0.000 0.565 100 Q N 0.848 120.660 119.800 0.020 0.000 2.314 100 Q HA 0.216 4.557 4.340 0.001 0.000 0.258 100 Q C -0.600 175.409 176.000 0.016 0.000 0.954 100 Q CA 0.107 55.917 55.803 0.012 0.000 0.890 100 Q CB 0.721 29.473 28.738 0.022 0.000 1.210 100 Q HN 0.143 nan 8.270 nan 0.000 0.410 101 T N 5.368 119.917 114.554 -0.008 0.000 2.814 101 T HA 0.167 4.518 4.350 0.001 0.000 0.297 101 T C 1.103 175.840 174.700 0.062 0.000 0.956 101 T CA -0.193 61.909 62.100 0.004 0.000 1.123 101 T CB 0.473 69.298 68.868 -0.071 0.000 0.902 101 T HN 0.588 nan 8.240 nan 0.000 0.528 102 L N 2.232 123.502 121.223 0.078 0.000 2.221 102 L HA 0.254 4.595 4.340 0.001 0.000 0.202 102 L C 1.071 177.979 176.870 0.063 0.000 1.074 102 L CA 0.162 55.039 54.840 0.061 0.000 0.795 102 L CB 0.025 42.157 42.059 0.121 0.000 0.960 102 L HN 0.770 nan 8.230 nan 0.000 0.458 103 C N -3.448 115.835 119.300 -0.028 0.000 3.312 103 C HA 0.641 5.102 4.460 0.001 0.000 0.332 103 C C -0.369 174.479 174.990 -0.237 0.000 1.340 103 C CA -0.797 57.999 59.018 -0.371 0.000 1.265 103 C CB 1.450 28.560 27.740 -1.051 0.000 1.563 103 C HN 0.044 nan 8.230 nan 0.000 0.471 104 T N 2.200 116.549 114.554 -0.342 0.000 2.812 104 T HA 0.722 5.073 4.350 0.001 0.000 0.282 104 T C -0.877 173.613 174.700 -0.350 0.000 0.990 104 T CA -0.222 61.752 62.100 -0.209 0.000 0.960 104 T CB 1.092 69.953 68.868 -0.012 0.000 0.948 104 T HN 0.609 nan 8.240 nan 0.000 0.438 105 L N 2.781 123.796 121.223 -0.346 0.000 2.346 105 L HA 0.738 5.078 4.340 0.001 0.000 0.274 105 L C 0.287 176.973 176.870 -0.306 0.000 1.007 105 L CA -0.462 54.135 54.840 -0.405 0.000 0.818 105 L CB 2.016 43.763 42.059 -0.520 0.000 1.284 105 L HN 0.581 nan 8.230 nan 0.000 0.424 106 T N 1.095 115.488 114.554 -0.269 0.000 2.921 106 T HA 0.881 5.232 4.350 0.001 0.000 0.297 106 T C -0.145 174.463 174.700 -0.152 0.000 1.013 106 T CA -0.561 61.435 62.100 -0.172 0.000 0.990 106 T CB 1.903 70.697 68.868 -0.125 0.000 1.023 106 T HN 1.004 nan 8.240 nan 0.000 0.447 107 G N 2.880 111.625 108.800 -0.091 0.000 2.317 107 G HA2 0.468 4.429 3.960 0.001 0.000 0.293 107 G HA3 0.468 4.429 3.960 0.001 0.000 0.293 107 G C -3.416 171.487 174.900 0.005 0.000 1.287 107 G CA -0.938 44.132 45.100 -0.049 0.000 0.850 107 G HN 0.482 nan 8.290 nan 0.000 0.515 108 P HA 0.306 nan 4.420 nan 0.000 0.261 108 P C 0.980 178.333 177.300 0.089 0.000 1.183 108 P CA 0.860 63.992 63.100 0.053 0.000 0.761 108 P CB 1.085 32.818 31.700 0.055 0.000 0.785 109 A N 5.336 128.213 122.820 0.095 0.000 1.917 109 A HA -0.267 4.054 4.320 0.001 0.000 0.219 109 A C 2.072 179.737 177.584 0.134 0.000 1.182 109 A CA 1.519 53.640 52.037 0.140 0.000 0.633 109 A CB -0.742 18.309 19.000 0.085 0.000 0.819 109 A HN 0.494 nan 8.150 nan 0.000 0.448 110 R N -0.679 119.875 120.500 0.090 0.000 2.096 110 R HA -0.096 4.245 4.340 0.001 0.000 0.235 110 R C 1.913 178.288 176.300 0.124 0.000 1.127 110 R CA 1.434 57.584 56.100 0.083 0.000 0.968 110 R CB -0.420 29.914 30.300 0.057 0.000 0.861 110 R HN 0.465 nan 8.270 nan 0.000 0.440 111 I N 1.033 121.691 120.570 0.147 0.000 2.252 111 I HA -0.217 3.954 4.170 0.001 0.000 0.245 111 I C 2.367 178.682 176.117 0.331 0.000 1.102 111 I CA 1.317 62.739 61.300 0.204 0.000 1.385 111 I CB -0.984 37.137 38.000 0.202 0.000 1.064 111 I HN 0.184 nan 8.210 nan 0.000 0.414 112 L N 0.083 121.498 121.223 0.321 0.000 2.042 112 L HA -0.219 4.121 4.340 0.001 0.000 0.210 112 L C 2.646 179.767 176.870 0.418 0.000 1.076 112 L CA 1.248 56.319 54.840 0.386 0.000 0.749 112 L CB -0.520 41.688 42.059 0.248 0.000 0.893 112 L HN 0.198 nan 8.230 nan 0.000 0.432 113 L N -1.021 120.408 121.223 0.343 0.000 2.083 113 L HA -0.190 4.150 4.340 0.001 0.000 0.209 113 L C 2.545 179.523 176.870 0.181 0.000 1.083 113 L CA 1.420 56.414 54.840 0.258 0.000 0.752 113 L CB -0.695 41.431 42.059 0.112 0.000 0.899 113 L HN 0.253 nan 8.230 nan 0.000 0.433 114 T N -0.871 113.773 114.554 0.150 0.000 2.857 114 T HA -0.058 4.293 4.350 0.001 0.000 0.266 114 T C 1.725 176.453 174.700 0.047 0.000 1.048 114 T CA 1.221 63.372 62.100 0.086 0.000 1.139 114 T CB -0.232 68.674 68.868 0.064 0.000 0.874 114 T HN 0.528 nan 8.240 nan 0.000 0.455 115 G N 1.570 110.396 108.800 0.045 0.000 2.494 115 G HA2 -0.066 3.895 3.960 0.001 0.000 0.216 115 G HA3 -0.066 3.895 3.960 0.001 0.000 0.216 115 G C 1.381 176.255 174.900 -0.043 0.000 1.140 115 G CA 0.695 45.660 45.100 -0.225 0.000 0.801 115 G HN 0.690 nan 8.290 nan 0.000 0.536 116 E N 0.754 121.082 120.200 0.212 0.000 2.065 116 E HA -0.310 4.041 4.350 0.001 0.000 0.201 116 E C 2.344 179.037 176.600 0.154 0.000 1.016 116 E CA 1.470 58.013 56.400 0.239 0.000 0.818 116 E CB -0.323 29.529 29.700 0.255 0.000 0.749 116 E HN 0.281 nan 8.360 nan 0.000 0.453 117 R N 1.248 121.814 120.500 0.110 0.000 2.092 117 R HA -0.048 4.293 4.340 0.001 0.000 0.231 117 R C 2.041 178.376 176.300 0.059 0.000 1.119 117 R CA 1.861 58.007 56.100 0.078 0.000 0.970 117 R CB -0.355 29.977 30.300 0.054 0.000 0.864 117 R HN 0.309 nan 8.270 nan 0.000 0.440 118 N N 0.252 118.981 118.700 0.048 0.000 2.120 118 N HA -0.136 4.605 4.740 0.001 0.000 0.188 118 N C 1.567 177.188 175.510 0.185 0.000 1.024 118 N CA 1.579 54.666 53.050 0.062 0.000 0.852 118 N CB -0.320 38.194 38.487 0.045 0.000 1.003 118 N HN 0.324 nan 8.380 nan 0.000 0.424 119 A N 1.578 124.500 122.820 0.170 0.000 1.873 119 A HA -0.059 4.262 4.320 0.001 0.000 0.215 119 A C 2.324 180.093 177.584 0.308 0.000 1.186 119 A CA 1.203 53.415 52.037 0.292 0.000 0.616 119 A CB -0.480 18.712 19.000 0.320 0.000 0.823 119 A HN 0.170 nan 8.150 nan 0.000 0.442 120 M N -0.271 119.459 119.600 0.216 0.000 2.175 120 M HA -0.135 4.346 4.480 0.001 0.000 0.264 120 M C 1.725 178.090 176.300 0.110 0.000 1.063 120 M CA 1.169 56.574 55.300 0.175 0.000 1.119 120 M CB -0.535 32.146 32.600 0.136 0.000 1.377 120 M HN 0.360 nan 8.290 nan 0.000 0.415 121 N N 0.432 119.158 118.700 0.043 0.000 2.120 121 N HA -0.112 4.629 4.740 0.001 0.000 0.188 121 N C 1.500 176.926 175.510 -0.139 0.000 1.024 121 N CA 1.456 54.456 53.050 -0.084 0.000 0.852 121 N CB -0.437 37.940 38.487 -0.183 0.000 1.003 121 N HN 0.264 nan 8.380 nan 0.000 0.424 122 F N 1.226 121.177 119.950 0.001 0.000 2.113 122 F HA 0.042 4.570 4.527 0.000 0.000 0.297 122 F C 2.285 178.023 175.800 -0.104 0.000 1.103 122 F CA 0.602 58.557 58.000 -0.073 0.000 1.248 122 F CB -0.517 38.482 39.000 -0.001 0.000 0.999 122 F HN -0.049 nan 8.300 nan 0.000 0.475 123 I N 0.289 120.979 120.570 0.200 0.000 2.163 123 I HA -0.338 3.833 4.170 0.001 0.000 0.243 123 I C 2.660 178.793 176.117 0.026 0.000 1.085 123 I CA 1.794 63.157 61.300 0.106 0.000 1.347 123 I CB -0.788 37.376 38.000 0.273 0.000 1.044 123 I HN 0.282 nan 8.210 nan 0.000 0.408 124 Q N 0.284 120.112 119.800 0.046 0.000 2.167 124 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 124 Q C 1.896 177.877 176.000 -0.032 0.000 0.970 124 Q CA 1.988 57.803 55.803 0.019 0.000 0.855 124 Q CB -0.607 28.146 28.738 0.025 0.000 0.911 124 Q HN 0.369 nan 8.270 nan 0.000 0.438 125 T N 1.935 116.448 114.554 -0.068 0.000 2.732 125 T HA 0.019 4.369 4.350 0.001 0.000 0.261 125 T C 1.896 176.519 174.700 -0.128 0.000 1.040 125 T CA 1.162 63.202 62.100 -0.100 0.000 1.145 125 T CB -0.141 68.641 68.868 -0.143 0.000 0.866 125 T HN 0.195 nan 8.240 nan 0.000 0.427 126 L N 0.850 121.964 121.223 -0.182 0.000 2.109 126 L HA -0.039 4.302 4.340 0.001 0.000 0.207 126 L C 2.833 179.578 176.870 -0.208 0.000 1.086 126 L CA 0.870 55.562 54.840 -0.247 0.000 0.760 126 L CB -0.604 41.216 42.059 -0.399 0.000 0.910 126 L HN 0.231 nan 8.230 nan 0.000 0.437 127 S N 0.300 115.888 115.700 -0.187 0.000 2.383 127 S HA -0.101 4.369 4.470 0.001 0.000 0.227 127 S C 2.085 176.646 174.600 -0.065 0.000 1.026 127 S CA 1.153 59.272 58.200 -0.136 0.000 0.981 127 S CB -0.559 62.601 63.200 -0.068 0.000 0.818 127 S HN 0.590 nan 8.310 nan 0.000 0.472 128 G N 0.393 109.162 108.800 -0.051 0.000 2.446 128 G HA2 -0.296 3.665 3.960 0.001 0.000 0.217 128 G HA3 -0.296 3.665 3.960 0.001 0.000 0.217 128 G C 1.778 176.662 174.900 -0.026 0.000 1.168 128 G CA 1.147 46.233 45.100 -0.024 0.000 0.771 128 G HN 0.603 nan 8.290 nan 0.000 0.551 129 C N 0.893 120.160 119.300 -0.055 0.000 2.446 129 C HA 0.286 4.747 4.460 0.001 0.000 0.277 129 C C 3.429 178.384 174.990 -0.059 0.000 1.275 129 C CA 1.560 60.545 59.018 -0.055 0.000 1.727 129 C CB -1.082 26.608 27.740 -0.082 0.000 2.010 129 C HN 0.541 nan 8.230 nan 0.000 0.486 130 A N -0.106 122.662 122.820 -0.088 0.000 1.933 130 A HA -0.117 4.204 4.320 0.001 0.000 0.218 130 A C 2.306 179.867 177.584 -0.037 0.000 1.175 130 A CA 2.590 54.573 52.037 -0.090 0.000 0.628 130 A CB -1.298 17.625 19.000 -0.128 0.000 0.814 130 A HN 0.641 nan 8.150 nan 0.000 0.444 131 T N 0.226 114.771 114.554 -0.015 0.000 2.708 131 T HA -0.013 4.337 4.350 0.001 0.000 0.266 131 T C 2.268 176.994 174.700 0.043 0.000 1.037 131 T CA 1.642 63.752 62.100 0.016 0.000 1.146 131 T CB -0.487 68.394 68.868 0.021 0.000 0.865 131 T HN 0.601 nan 8.240 nan 0.000 0.435 132 A N 1.307 124.162 122.820 0.059 0.000 1.908 132 A HA -0.150 4.171 4.320 0.001 0.000 0.218 132 A C 2.557 180.264 177.584 0.205 0.000 1.181 132 A CA 2.211 54.331 52.037 0.138 0.000 0.627 132 A CB -1.345 17.737 19.000 0.136 0.000 0.818 132 A HN 0.480 nan 8.150 nan 0.000 0.445 133 T N 0.393 114.999 114.554 0.088 0.000 2.684 133 T HA -0.085 4.265 4.350 0.001 0.000 0.267 133 T C 2.223 176.979 174.700 0.093 0.000 1.036 133 T CA 1.825 63.960 62.100 0.058 0.000 1.148 133 T CB -0.535 68.310 68.868 -0.039 0.000 0.863 133 T HN 0.627 nan 8.240 nan 0.000 0.436 134 A N 1.673 124.523 122.820 0.049 0.000 1.940 134 A HA -0.145 4.176 4.320 0.001 0.000 0.219 134 A C 2.368 179.987 177.584 0.058 0.000 1.176 134 A CA 1.486 53.546 52.037 0.038 0.000 0.631 134 A CB -0.495 18.515 19.000 0.016 0.000 0.814 134 A HN 0.452 nan 8.150 nan 0.000 0.446 135 R N -2.031 118.512 120.500 0.072 0.000 2.081 135 R HA -0.130 4.211 4.340 0.001 0.000 0.235 135 R C 1.993 178.295 176.300 0.003 0.000 1.131 135 R CA 1.703 57.814 56.100 0.019 0.000 0.960 135 R CB -0.487 29.803 30.300 -0.017 0.000 0.856 135 R HN 0.653 nan 8.270 nan 0.000 0.436 136 Y N 0.331 120.632 120.300 0.001 0.000 2.200 136 Y HA -0.195 4.356 4.550 0.001 0.000 0.290 136 Y C 2.420 178.324 175.900 0.008 0.000 1.137 136 Y CA 1.109 59.213 58.100 0.007 0.000 1.163 136 Y CB -0.385 38.080 38.460 0.009 0.000 0.988 136 Y HN -0.195 nan 8.280 nan 0.000 0.518 137 V N 0.070 120.079 119.914 0.159 0.000 2.469 137 V HA -0.350 3.771 4.120 0.001 0.000 0.251 137 V C 2.076 178.206 176.094 0.060 0.000 1.064 137 V CA 1.949 64.306 62.300 0.095 0.000 1.066 137 V CB -0.665 31.194 31.823 0.060 0.000 0.667 137 V HN 0.478 nan 8.190 nan 0.000 0.461 138 Q N -0.626 119.197 119.800 0.039 0.000 2.181 138 Q HA -0.209 4.132 4.340 0.001 0.000 0.205 138 Q C 2.206 178.211 176.000 0.009 0.000 0.980 138 Q CA 1.230 57.042 55.803 0.016 0.000 0.862 138 Q CB -0.128 28.610 28.738 -0.000 0.000 0.905 138 Q HN 0.617 nan 8.270 nan 0.000 0.429 139 E N 0.348 120.552 120.200 0.007 0.000 2.338 139 E HA -0.096 4.255 4.350 0.001 0.000 0.197 139 E C 1.616 178.226 176.600 0.017 0.000 1.007 139 E CA 0.644 57.044 56.400 0.000 0.000 0.849 139 E CB 0.109 29.800 29.700 -0.015 0.000 0.774 139 E HN 0.439 nan 8.360 nan 0.000 0.506 140 L N 1.206 122.447 121.223 0.030 0.000 2.591 140 L HA 0.032 4.372 4.340 0.001 0.000 0.228 140 L C 0.917 177.796 176.870 0.015 0.000 1.133 140 L CA -0.129 54.727 54.840 0.026 0.000 0.880 140 L CB -0.364 41.719 42.059 0.040 0.000 1.033 140 L HN -0.025 nan 8.230 nan 0.000 0.450 141 K N 0.922 121.330 120.400 0.014 0.000 2.543 141 K HA 0.085 4.406 4.320 0.001 0.000 0.279 141 K C 1.071 177.674 176.600 0.004 0.000 1.001 141 K CA 0.752 57.045 56.287 0.010 0.000 1.088 141 K CB 0.008 32.512 32.500 0.007 0.000 0.863 141 K HN 0.161 nan 8.250 nan 0.000 0.488 142 G N 1.577 110.379 108.800 0.003 0.000 2.199 142 G HA2 -0.319 3.642 3.960 0.001 0.000 0.254 142 G HA3 -0.319 3.642 3.960 0.001 0.000 0.254 142 G C 0.217 175.113 174.900 -0.007 0.000 0.982 142 G CA 0.538 45.638 45.100 -0.001 0.000 0.632 142 G HN 1.188 nan 8.290 nan 0.000 0.529 143 T N -3.229 111.320 114.554 -0.009 0.000 2.927 143 T HA 0.680 5.031 4.350 0.001 0.000 0.286 143 T C 0.669 175.350 174.700 -0.031 0.000 1.040 143 T CA -0.061 62.027 62.100 -0.021 0.000 1.010 143 T CB 1.855 70.710 68.868 -0.022 0.000 1.177 143 T HN -0.061 nan 8.240 nan 0.000 0.546 144 Q N -0.480 119.288 119.800 -0.053 0.000 2.282 144 Q HA 0.226 4.567 4.340 0.001 0.000 0.206 144 Q C 0.755 176.676 176.000 -0.131 0.000 0.878 144 Q CA -0.218 55.538 55.803 -0.078 0.000 0.944 144 Q CB -0.702 27.986 28.738 -0.083 0.000 1.100 144 Q HN 0.715 nan 8.270 nan 0.000 0.509 145 C N 2.018 121.250 119.300 -0.113 0.000 2.676 145 C HA 0.300 4.761 4.460 0.001 0.000 0.416 145 C C 0.373 175.289 174.990 -0.123 0.000 1.299 145 C CA 0.005 58.931 59.018 -0.154 0.000 2.048 145 C CB -0.058 27.635 27.740 -0.080 0.000 2.713 145 C HN 0.369 nan 8.230 nan 0.000 0.624 146 R N 2.866 123.253 120.500 -0.187 0.000 2.750 146 R HA 0.673 5.013 4.340 0.001 0.000 0.281 146 R C -1.409 175.010 176.300 0.199 0.000 0.972 146 R CA -0.825 55.292 56.100 0.029 0.000 0.912 146 R CB 1.428 31.672 30.300 -0.093 0.000 1.187 146 R HN 0.556 nan 8.270 nan 0.000 0.464 147 L N 2.671 124.068 121.223 0.290 0.000 2.307 147 L HA 0.501 4.842 4.340 0.001 0.000 0.282 147 L C -1.190 175.828 176.870 0.248 0.000 1.051 147 L CA -0.139 54.825 54.840 0.206 0.000 0.804 147 L CB 1.148 43.280 42.059 0.120 0.000 1.197 147 L HN 0.452 nan 8.230 nan 0.000 0.431 148 L N 3.171 124.477 121.223 0.138 0.000 2.354 148 L HA 0.488 4.829 4.340 0.001 0.000 0.269 148 L C -0.573 176.280 176.870 -0.028 0.000 1.005 148 L CA -1.065 53.821 54.840 0.076 0.000 0.819 148 L CB 1.990 44.036 42.059 -0.022 0.000 1.311 148 L HN 0.659 nan 8.230 nan 0.000 0.423 149 D N -0.010 120.383 120.400 -0.013 0.000 2.478 149 D HA 0.550 5.191 4.640 0.001 0.000 0.274 149 D C 0.033 176.304 176.300 -0.049 0.000 1.234 149 D CA -0.254 53.720 54.000 -0.043 0.000 1.069 149 D CB 0.904 41.692 40.800 -0.020 0.000 1.113 149 D HN 0.611 nan 8.370 nan 0.000 0.571 150 T N -4.983 109.550 114.554 -0.035 0.000 2.618 150 T HA 0.473 4.824 4.350 0.001 0.000 0.293 150 T C 0.389 175.092 174.700 0.004 0.000 1.093 150 T CA -1.002 61.086 62.100 -0.021 0.000 1.061 150 T CB 1.015 69.846 68.868 -0.063 0.000 1.498 150 T HN 0.300 nan 8.240 nan 0.000 0.494 151 R N 0.118 120.622 120.500 0.007 0.000 2.334 151 R HA 0.219 4.560 4.340 0.001 0.000 0.220 151 R C 0.153 176.447 176.300 -0.009 0.000 0.917 151 R CA -0.005 56.099 56.100 0.007 0.000 1.073 151 R CB 0.062 30.370 30.300 0.013 0.000 1.056 151 R HN 0.374 nan 8.270 nan 0.000 0.506 152 K N 1.948 122.329 120.400 -0.032 0.000 2.142 152 K HA 0.062 4.382 4.320 0.001 0.000 0.250 152 K C -0.279 176.285 176.600 -0.060 0.000 1.148 152 K CA 0.042 56.298 56.287 -0.052 0.000 1.040 152 K CB 0.640 33.091 32.500 -0.081 0.000 1.569 152 K HN 0.053 nan 8.250 nan 0.000 0.361 153 T N -1.701 112.832 114.554 -0.034 0.000 2.908 153 T HA 0.472 4.823 4.350 0.001 0.000 0.290 153 T C 0.376 175.064 174.700 -0.021 0.000 1.034 153 T CA -0.935 61.149 62.100 -0.028 0.000 1.010 153 T CB 1.248 70.115 68.868 -0.002 0.000 1.068 153 T HN 0.189 nan 8.240 nan 0.000 0.481 154 I N 2.817 123.373 120.570 -0.022 0.000 2.683 154 I HA 0.173 4.343 4.170 0.001 0.000 0.286 154 I C -2.004 174.113 176.117 0.000 0.000 1.175 154 I CA -1.746 59.545 61.300 -0.015 0.000 1.429 154 I CB 0.247 38.233 38.000 -0.022 0.000 1.371 154 I HN 0.428 nan 8.210 nan 0.000 0.569 155 P HA 0.027 nan 4.420 nan 0.000 0.265 155 P C 0.810 178.125 177.300 0.025 0.000 1.193 155 P CA 0.659 63.769 63.100 0.017 0.000 0.765 155 P CB 0.658 32.366 31.700 0.013 0.000 0.823 156 G N 2.245 111.070 108.800 0.042 0.000 2.225 156 G HA2 -0.265 3.696 3.960 0.001 0.000 0.254 156 G HA3 -0.265 3.696 3.960 0.001 0.000 0.254 156 G C 0.434 175.385 174.900 0.086 0.000 0.988 156 G CA 0.108 45.245 45.100 0.061 0.000 0.625 156 G HN 0.508 nan 8.290 nan 0.000 0.527 157 L N 0.088 121.352 121.223 0.067 0.000 3.014 157 L HA 0.365 4.706 4.340 0.001 0.000 0.263 157 L C 2.148 179.062 176.870 0.073 0.000 1.207 157 L CA 0.067 54.952 54.840 0.075 0.000 1.017 157 L CB 0.458 42.529 42.059 0.020 0.000 1.360 157 L HN 0.181 nan 8.230 nan 0.000 0.560 158 R N 1.647 122.196 120.500 0.082 0.000 2.097 158 R HA -0.218 4.123 4.340 0.001 0.000 0.236 158 R C 2.418 178.789 176.300 0.119 0.000 1.135 158 R CA 2.630 58.782 56.100 0.086 0.000 0.934 158 R CB -0.586 29.772 30.300 0.097 0.000 0.846 158 R HN 0.432 nan 8.270 nan 0.000 0.431 159 S N -0.320 115.474 115.700 0.156 0.000 2.383 159 S HA -0.036 4.434 4.470 0.001 0.000 0.227 159 S C 2.220 176.965 174.600 0.243 0.000 1.026 159 S CA 0.909 59.225 58.200 0.193 0.000 0.981 159 S CB -0.642 62.665 63.200 0.179 0.000 0.818 159 S HN 0.481 nan 8.310 nan 0.000 0.472 160 A N 2.070 125.041 122.820 0.251 0.000 1.902 160 A HA 0.148 4.468 4.320 0.001 0.000 0.217 160 A C 2.346 179.947 177.584 0.027 0.000 1.181 160 A CA 1.441 53.569 52.037 0.152 0.000 0.623 160 A CB -0.865 18.065 19.000 -0.118 0.000 0.818 160 A HN 0.543 nan 8.150 nan 0.000 0.443 161 L N -0.870 120.361 121.223 0.014 0.000 2.109 161 L HA -0.149 4.192 4.340 0.001 0.000 0.207 161 L C 2.512 179.393 176.870 0.018 0.000 1.086 161 L CA 1.376 56.205 54.840 -0.018 0.000 0.760 161 L CB -0.364 41.680 42.059 -0.025 0.000 0.910 161 L HN 0.352 nan 8.230 nan 0.000 0.437 162 K N -0.838 119.607 120.400 0.076 0.000 2.097 162 K HA -0.212 4.109 4.320 0.001 0.000 0.205 162 K C 2.099 178.767 176.600 0.114 0.000 1.050 162 K CA 1.393 57.730 56.287 0.084 0.000 0.938 162 K CB -0.234 32.333 32.500 0.111 0.000 0.718 162 K HN 0.181 nan 8.250 nan 0.000 0.442 163 Y N 1.556 121.881 120.300 0.042 0.000 2.200 163 Y HA -0.165 4.386 4.550 0.001 0.000 0.290 163 Y C 2.224 178.115 175.900 -0.014 0.000 1.137 163 Y CA 1.198 59.328 58.100 0.050 0.000 1.163 163 Y CB -0.373 38.180 38.460 0.155 0.000 0.988 163 Y HN 0.015 nan 8.280 nan 0.000 0.518 164 A N -0.491 122.275 122.820 -0.090 0.000 1.933 164 A HA -0.159 4.161 4.320 0.001 0.000 0.218 164 A C 2.341 179.804 177.584 -0.201 0.000 1.175 164 A CA 1.975 53.882 52.037 -0.217 0.000 0.628 164 A CB -1.354 17.547 19.000 -0.166 0.000 0.814 164 A HN 0.350 nan 8.150 nan 0.000 0.444 165 V N -0.139 119.694 119.914 -0.136 0.000 2.287 165 V HA -0.295 3.825 4.120 0.001 0.000 0.248 165 V C 3.068 179.050 176.094 -0.187 0.000 1.053 165 V CA 2.057 64.279 62.300 -0.131 0.000 1.027 165 V CB -1.263 30.508 31.823 -0.087 0.000 0.646 165 V HN 0.636 nan 8.190 nan 0.000 0.447 166 A N -1.044 121.654 122.820 -0.203 0.000 1.883 166 A HA -0.277 4.043 4.320 0.001 0.000 0.217 166 A C 2.332 179.742 177.584 -0.289 0.000 1.186 166 A CA 2.266 54.155 52.037 -0.247 0.000 0.624 166 A CB -1.202 17.697 19.000 -0.168 0.000 0.822 166 A HN 0.601 nan 8.150 nan 0.000 0.444 167 C N -1.009 118.071 119.300 -0.367 0.000 2.419 167 C HA 0.024 4.485 4.460 0.001 0.000 0.281 167 C C 2.634 177.509 174.990 -0.191 0.000 1.336 167 C CA 0.659 59.488 59.018 -0.315 0.000 1.770 167 C CB -1.497 26.001 27.740 -0.404 0.000 1.929 167 C HN 0.716 nan 8.230 nan 0.000 0.509 168 G N -1.339 107.355 108.800 -0.175 0.000 2.985 168 G HA2 0.397 4.358 3.960 0.001 0.000 0.209 168 G HA3 0.397 4.358 3.960 0.001 0.000 0.209 168 G C 1.185 176.018 174.900 -0.113 0.000 1.165 168 G CA 0.855 45.888 45.100 -0.113 0.000 0.776 168 G HN 0.884 nan 8.290 nan 0.000 0.541 169 G N -1.438 107.253 108.800 -0.180 0.000 2.157 169 G HA2 0.014 3.975 3.960 0.001 0.000 0.239 169 G HA3 0.014 3.975 3.960 0.001 0.000 0.239 169 G C 0.669 175.353 174.900 -0.361 0.000 0.982 169 G CA 0.150 45.119 45.100 -0.219 0.000 0.650 169 G HN 0.989 nan 8.290 nan 0.000 0.527 170 G N -1.137 107.448 108.800 -0.359 0.000 2.522 170 G HA2 0.655 4.616 3.960 0.001 0.000 0.304 170 G HA3 0.655 4.616 3.960 0.001 0.000 0.304 170 G C -0.720 173.788 174.900 -0.653 0.000 1.210 170 G CA -0.925 43.972 45.100 -0.338 0.000 0.960 170 G HN 0.275 nan 8.290 nan 0.000 0.497 171 Y N -1.154 119.177 120.300 0.052 0.000 2.509 171 Y HA 0.343 4.894 4.550 0.001 0.000 0.341 171 Y C 0.346 176.274 175.900 0.047 0.000 1.038 171 Y CA -0.757 57.381 58.100 0.065 0.000 1.089 171 Y CB 1.949 40.481 38.460 0.120 0.000 1.241 171 Y HN 0.476 nan 8.280 nan 0.000 0.468 172 N N 0.570 119.388 118.700 0.195 0.000 2.455 172 N HA 0.215 4.956 4.740 0.001 0.000 0.280 172 N C -0.939 174.644 175.510 0.121 0.000 1.055 172 N CA -0.588 52.537 53.050 0.124 0.000 0.961 172 N CB 0.808 39.352 38.487 0.096 0.000 1.121 172 N HN 0.579 nan 8.380 nan 0.000 0.476 173 H N 0.954 120.006 119.070 -0.030 0.000 2.523 173 H HA 0.322 4.878 4.556 0.001 0.000 0.317 173 H C 0.008 175.277 175.328 -0.099 0.000 1.511 173 H CA -0.856 55.142 56.048 -0.082 0.000 1.499 173 H CB 0.730 30.441 29.762 -0.084 0.000 1.742 173 H HN 0.465 nan 8.280 nan 0.000 0.750 174 R N 1.050 121.284 120.500 -0.443 0.000 2.619 174 R HA -0.048 4.292 4.340 0.001 0.000 0.268 174 R C 0.418 176.583 176.300 -0.226 0.000 0.990 174 R CA -0.010 55.864 56.100 -0.377 0.000 1.092 174 R CB 0.052 30.075 30.300 -0.461 0.000 0.935 174 R HN 0.485 nan 8.270 nan 0.000 0.415 175 I N 1.066 121.463 120.570 -0.289 0.000 2.353 175 I HA 0.010 4.180 4.170 0.001 0.000 0.248 175 I C 1.399 177.460 176.117 -0.094 0.000 1.119 175 I CA 1.631 62.858 61.300 -0.123 0.000 1.417 175 I CB -1.541 36.450 38.000 -0.015 0.000 1.078 175 I HN 0.954 nan 8.210 nan 0.000 0.421 176 G N -0.240 108.358 108.800 -0.337 0.000 2.772 176 G HA2 0.396 4.356 3.960 0.001 0.000 0.284 176 G HA3 0.396 4.356 3.960 0.001 0.000 0.284 176 G C 0.094 174.830 174.900 -0.274 0.000 1.217 176 G CA 0.325 45.340 45.100 -0.142 0.000 0.831 176 G HN -0.065 nan 8.290 nan 0.000 0.523 177 V N -0.877 118.988 119.914 -0.082 0.000 3.649 177 V HA 0.281 4.401 4.120 0.001 0.000 0.275 177 V C 1.837 177.842 176.094 -0.148 0.000 1.281 177 V CA 1.590 63.824 62.300 -0.110 0.000 1.143 177 V CB -1.172 30.644 31.823 -0.011 0.000 0.892 177 V HN 0.708 nan 8.190 nan 0.000 0.441 178 F N 2.104 121.957 119.950 -0.161 0.000 2.619 178 F HA 0.296 4.823 4.527 0.001 0.000 0.293 178 F C 1.598 177.249 175.800 -0.249 0.000 1.119 178 F CA 0.579 58.467 58.000 -0.188 0.000 1.445 178 F CB -0.458 38.459 39.000 -0.139 0.000 1.119 178 F HN 0.291 nan 8.300 nan 0.000 0.573 179 D N 0.676 120.427 120.400 -1.081 0.000 2.369 179 D HA 0.430 5.070 4.640 0.001 0.000 0.211 179 D C 0.458 176.452 176.300 -0.511 0.000 1.077 179 D CA 0.532 54.063 54.000 -0.781 0.000 0.842 179 D CB 0.451 40.633 40.800 -1.030 0.000 0.947 179 D HN 0.358 nan 8.370 nan 0.000 0.509 180 A N -0.508 122.016 122.820 -0.493 0.000 2.599 180 A HA 0.519 4.840 4.320 0.001 0.000 0.294 180 A C -1.995 175.384 177.584 -0.341 0.000 1.055 180 A CA -0.941 50.879 52.037 -0.362 0.000 0.683 180 A CB 0.560 19.358 19.000 -0.337 0.000 1.278 180 A HN 0.031 nan 8.150 nan 0.000 0.412 181 Y N 0.148 120.338 120.300 -0.184 0.000 2.310 181 Y HA 0.564 5.115 4.550 0.001 0.000 0.326 181 Y C 0.190 175.995 175.900 -0.158 0.000 1.151 181 Y CA -0.310 57.688 58.100 -0.169 0.000 1.195 181 Y CB 1.721 40.089 38.460 -0.152 0.000 1.210 181 Y HN 0.515 nan 8.280 nan 0.000 0.483 182 L N 5.422 126.651 121.223 0.011 0.000 2.433 182 L HA 0.499 4.840 4.340 0.001 0.000 0.256 182 L C -1.106 175.730 176.870 -0.056 0.000 1.063 182 L CA -0.398 54.440 54.840 -0.003 0.000 0.922 182 L CB -0.082 41.989 42.059 0.020 0.000 1.238 182 L HN 0.516 nan 8.230 nan 0.000 0.466 183 I N 4.137 124.669 120.570 -0.065 0.000 2.533 183 I HA 0.152 4.323 4.170 0.001 0.000 0.284 183 I C 0.388 176.566 176.117 0.102 0.000 1.109 183 I CA 0.201 61.449 61.300 -0.086 0.000 1.412 183 I CB 0.316 38.267 38.000 -0.081 0.000 1.396 183 I HN 0.539 nan 8.210 nan 0.000 0.543 184 K N 4.468 125.079 120.400 0.351 0.000 2.346 184 K HA 0.254 4.575 4.320 0.001 0.000 0.238 184 K C 0.778 177.484 176.600 0.176 0.000 1.039 184 K CA -0.825 55.609 56.287 0.245 0.000 0.861 184 K CB 1.661 34.295 32.500 0.224 0.000 1.278 184 K HN 0.487 nan 8.250 nan 0.000 0.460 185 E N 1.437 121.686 120.200 0.082 0.000 2.086 185 E HA -0.333 4.017 4.350 0.001 0.000 0.200 185 E C 1.400 178.000 176.600 0.000 0.000 1.012 185 E CA 2.329 58.752 56.400 0.040 0.000 0.812 185 E CB -0.034 29.681 29.700 0.024 0.000 0.743 185 E HN 0.624 nan 8.360 nan 0.000 0.453 186 N N 0.120 118.776 118.700 -0.074 0.000 2.149 186 N HA -0.230 4.510 4.740 0.001 0.000 0.188 186 N C 1.439 176.845 175.510 -0.174 0.000 1.019 186 N CA 2.140 55.094 53.050 -0.161 0.000 0.857 186 N CB -0.990 37.348 38.487 -0.248 0.000 0.997 186 N HN 0.447 nan 8.380 nan 0.000 0.426 187 H N 0.400 119.479 119.070 0.015 0.000 2.395 187 H HA 0.214 4.771 4.556 0.001 0.000 0.299 187 H C 2.188 177.517 175.328 0.001 0.000 1.070 187 H CA 1.314 57.369 56.048 0.012 0.000 1.356 187 H CB -0.051 29.721 29.762 0.017 0.000 1.401 187 H HN 0.148 nan 8.280 nan 0.000 0.524 188 I N 0.366 121.007 120.570 0.118 0.000 2.179 188 I HA -0.256 3.915 4.170 0.001 0.000 0.242 188 I C 1.956 178.093 176.117 0.033 0.000 1.088 188 I CA 1.365 62.701 61.300 0.060 0.000 1.357 188 I CB -0.276 37.753 38.000 0.048 0.000 1.051 188 I HN 0.234 nan 8.210 nan 0.000 0.409 189 I N 0.826 121.408 120.570 0.020 0.000 2.179 189 I HA -0.276 3.894 4.170 0.001 0.000 0.242 189 I C 2.863 178.985 176.117 0.008 0.000 1.088 189 I CA 1.353 62.657 61.300 0.007 0.000 1.357 189 I CB -0.538 37.459 38.000 -0.005 0.000 1.051 189 I HN 0.177 nan 8.210 nan 0.000 0.409 190 A N -0.061 122.765 122.820 0.010 0.000 1.908 190 A HA -0.254 4.066 4.320 0.001 0.000 0.218 190 A C 2.310 179.907 177.584 0.022 0.000 1.181 190 A CA 2.085 54.130 52.037 0.015 0.000 0.627 190 A CB -1.205 17.808 19.000 0.022 0.000 0.818 190 A HN 0.586 nan 8.150 nan 0.000 0.445 191 C N -1.757 117.561 119.300 0.029 0.000 2.539 191 C HA 0.439 4.899 4.460 0.001 0.000 0.268 191 C C 1.890 176.885 174.990 0.008 0.000 1.395 191 C CA 0.249 59.277 59.018 0.018 0.000 1.757 191 C CB -0.960 26.789 27.740 0.014 0.000 1.851 191 C HN 1.194 nan 8.230 nan 0.000 0.545 192 G N 0.049 108.855 108.800 0.009 0.000 2.142 192 G HA2 0.326 4.286 3.960 0.001 0.000 0.225 192 G HA3 0.326 4.286 3.960 0.001 0.000 0.225 192 G C 0.276 175.178 174.900 0.003 0.000 1.015 192 G CA -0.037 45.066 45.100 0.005 0.000 0.716 192 G HN 1.538 nan 8.290 nan 0.000 0.508 193 G N -1.861 106.943 108.800 0.006 0.000 2.316 193 G HA2 0.333 4.293 3.960 0.001 0.000 0.468 193 G HA3 0.333 4.293 3.960 0.001 0.000 0.468 193 G C 0.632 175.532 174.900 0.000 0.000 1.523 193 G CA -0.147 44.955 45.100 0.003 0.000 0.972 193 G HN 0.731 nan 8.290 nan 0.000 0.667 194 I N 0.574 121.144 120.570 0.000 0.000 2.179 194 I HA -0.222 3.949 4.170 0.001 0.000 0.242 194 I C 3.102 179.205 176.117 -0.023 0.000 1.088 194 I CA 2.008 63.304 61.300 -0.007 0.000 1.357 194 I CB -0.289 37.710 38.000 -0.002 0.000 1.051 194 I HN 0.780 nan 8.210 nan 0.000 0.409 195 R N 1.130 121.618 120.500 -0.020 0.000 2.105 195 R HA -0.225 4.116 4.340 0.001 0.000 0.239 195 R C 2.027 178.305 176.300 -0.036 0.000 1.135 195 R CA 1.451 57.535 56.100 -0.028 0.000 0.967 195 R CB -0.604 29.684 30.300 -0.020 0.000 0.861 195 R HN 0.306 nan 8.270 nan 0.000 0.442 196 Q N 1.087 120.871 119.800 -0.028 0.000 2.119 196 Q HA 0.065 4.406 4.340 0.001 0.000 0.201 196 Q C 2.303 178.276 176.000 -0.045 0.000 0.972 196 Q CA 2.004 57.789 55.803 -0.029 0.000 0.847 196 Q CB -0.261 28.468 28.738 -0.016 0.000 0.903 196 Q HN 0.526 nan 8.270 nan 0.000 0.433 197 A N 0.431 123.224 122.820 -0.044 0.000 1.877 197 A HA -0.154 4.167 4.320 0.001 0.000 0.216 197 A C 2.093 179.594 177.584 -0.139 0.000 1.186 197 A CA 1.249 53.246 52.037 -0.066 0.000 0.620 197 A CB -0.708 18.271 19.000 -0.035 0.000 0.822 197 A HN 0.341 nan 8.150 nan 0.000 0.443 198 I N -0.721 119.771 120.570 -0.129 0.000 2.179 198 I HA -0.233 3.937 4.170 0.001 0.000 0.242 198 I C 2.863 178.880 176.117 -0.168 0.000 1.088 198 I CA 1.597 62.796 61.300 -0.169 0.000 1.357 198 I CB -0.356 37.577 38.000 -0.112 0.000 1.051 198 I HN 0.427 nan 8.210 nan 0.000 0.409 199 S N 0.185 115.820 115.700 -0.108 0.000 2.370 199 S HA -0.209 4.262 4.470 0.001 0.000 0.226 199 S C 2.070 176.613 174.600 -0.094 0.000 1.033 199 S CA 2.346 60.496 58.200 -0.085 0.000 1.011 199 S CB -0.375 62.793 63.200 -0.054 0.000 0.852 199 S HN 0.437 nan 8.310 nan 0.000 0.457 200 T N 2.071 116.566 114.554 -0.099 0.000 2.708 200 T HA -0.006 4.345 4.350 0.001 0.000 0.266 200 T C 2.097 176.716 174.700 -0.135 0.000 1.037 200 T CA 1.390 63.440 62.100 -0.084 0.000 1.146 200 T CB -0.807 68.026 68.868 -0.058 0.000 0.865 200 T HN 0.550 nan 8.240 nan 0.000 0.435 201 A N 1.851 124.487 122.820 -0.306 0.000 1.883 201 A HA -0.158 4.162 4.320 0.001 0.000 0.217 201 A C 2.244 179.629 177.584 -0.332 0.000 1.186 201 A CA 1.668 53.306 52.037 -0.666 0.000 0.624 201 A CB -0.453 17.722 19.000 -1.375 0.000 0.822 201 A HN 0.476 nan 8.150 nan 0.000 0.444 202 K N -0.663 119.608 120.400 -0.216 0.000 2.211 202 K HA -0.111 4.210 4.320 0.001 0.000 0.203 202 K C 2.233 178.823 176.600 -0.017 0.000 1.050 202 K CA 1.363 57.604 56.287 -0.076 0.000 0.945 202 K CB -0.126 32.330 32.500 -0.073 0.000 0.732 202 K HN 0.626 nan 8.250 nan 0.000 0.451 203 Q N 0.420 120.204 119.800 -0.026 0.000 2.137 203 Q HA 0.004 4.344 4.340 0.001 0.000 0.198 203 Q C 2.076 178.092 176.000 0.027 0.000 0.960 203 Q CA 0.802 56.604 55.803 -0.001 0.000 0.847 203 Q CB 0.108 28.840 28.738 -0.009 0.000 0.915 203 Q HN 0.273 nan 8.270 nan 0.000 0.448 204 L N 0.254 121.507 121.223 0.049 0.000 2.156 204 L HA -0.045 4.295 4.340 0.001 0.000 0.208 204 L C 0.505 177.440 176.870 0.108 0.000 1.095 204 L CA 0.637 55.529 54.840 0.085 0.000 0.770 204 L CB 0.114 42.244 42.059 0.120 0.000 0.914 204 L HN 0.164 nan 8.230 nan 0.000 0.439 205 N N -0.385 118.410 118.700 0.158 0.000 2.725 205 N HA 0.252 4.992 4.740 0.001 0.000 0.248 205 N C -2.590 172.990 175.510 0.116 0.000 1.402 205 N CA -0.947 52.180 53.050 0.128 0.000 0.766 205 N CB 1.433 39.988 38.487 0.114 0.000 1.223 205 N HN -0.133 nan 8.380 nan 0.000 0.515 206 P HA 0.071 nan 4.420 nan 0.000 0.265 206 P C 1.112 178.435 177.300 0.039 0.000 1.193 206 P CA 0.971 64.098 63.100 0.045 0.000 0.765 206 P CB 0.626 32.342 31.700 0.028 0.000 0.823 207 G N 1.588 110.408 108.800 0.033 0.000 2.268 207 G HA2 -0.208 3.752 3.960 0.001 0.000 0.240 207 G HA3 -0.208 3.752 3.960 0.001 0.000 0.240 207 G C 0.086 174.995 174.900 0.015 0.000 1.010 207 G CA -0.263 44.848 45.100 0.019 0.000 0.618 207 G HN 0.508 nan 8.290 nan 0.000 0.516 208 K N 1.862 122.285 120.400 0.038 0.000 2.368 208 K HA 0.404 4.724 4.320 0.001 0.000 0.282 208 K C -2.313 174.319 176.600 0.052 0.000 1.035 208 K CA -1.551 54.742 56.287 0.011 0.000 0.973 208 K CB 0.732 33.218 32.500 -0.024 0.000 0.957 208 K HN 0.166 nan 8.250 nan 0.000 0.474 209 P HA 0.042 nan 4.420 nan 0.000 0.269 209 P C -0.693 176.638 177.300 0.052 0.000 1.209 209 P CA -0.206 62.881 63.100 -0.021 0.000 0.776 209 P CB 0.570 32.211 31.700 -0.099 0.000 0.876 210 V N 2.765 122.692 119.914 0.022 0.000 2.407 210 V HA 0.337 4.458 4.120 0.001 0.000 0.291 210 V C 0.088 176.170 176.094 -0.020 0.000 1.018 210 V CA -0.394 61.916 62.300 0.016 0.000 0.842 210 V CB 1.211 32.988 31.823 -0.076 0.000 0.996 210 V HN 0.514 nan 8.190 nan 0.000 0.426 211 E N 3.710 123.906 120.200 -0.007 0.000 2.212 211 E HA 0.741 5.092 4.350 0.001 0.000 0.268 211 E C -1.703 174.893 176.600 -0.006 0.000 0.902 211 E CA -0.548 55.848 56.400 -0.006 0.000 0.779 211 E CB 2.274 31.985 29.700 0.018 0.000 1.172 211 E HN 0.450 nan 8.360 nan 0.000 0.409 212 V N 3.582 123.492 119.914 -0.006 0.000 2.540 212 V HA 0.271 4.392 4.120 0.001 0.000 0.302 212 V C -0.353 175.749 176.094 0.013 0.000 1.035 212 V CA -0.793 61.508 62.300 0.002 0.000 0.873 212 V CB 1.617 33.437 31.823 -0.005 0.000 0.992 212 V HN 0.748 nan 8.190 nan 0.000 0.428 213 E N 2.877 123.097 120.200 0.033 0.000 2.227 213 E HA 0.551 4.901 4.350 0.001 0.000 0.282 213 E C -0.497 176.137 176.600 0.056 0.000 1.015 213 E CA -0.308 56.114 56.400 0.037 0.000 0.823 213 E CB 1.275 31.008 29.700 0.054 0.000 1.081 213 E HN 0.875 nan 8.360 nan 0.000 0.396 214 T N 0.862 115.457 114.554 0.067 0.000 2.876 214 T HA 0.361 4.711 4.350 0.001 0.000 0.289 214 T C 0.286 175.137 174.700 0.253 0.000 1.014 214 T CA -0.798 61.382 62.100 0.133 0.000 0.986 214 T CB 1.651 70.605 68.868 0.143 0.000 1.021 214 T HN 0.534 nan 8.240 nan 0.000 0.458 215 E N 0.745 121.083 120.200 0.230 0.000 2.473 215 E HA 0.181 4.532 4.350 0.001 0.000 0.204 215 E C 0.546 177.207 176.600 0.102 0.000 0.994 215 E CA 0.014 56.553 56.400 0.231 0.000 0.945 215 E CB 0.836 30.600 29.700 0.106 0.000 0.990 215 E HN 0.889 nan 8.360 nan 0.000 0.493 216 T N -3.332 111.275 114.554 0.088 0.000 2.865 216 T HA 0.362 4.713 4.350 0.001 0.000 0.294 216 T C 0.850 175.570 174.700 0.034 0.000 1.119 216 T CA -0.766 61.279 62.100 -0.091 0.000 1.007 216 T CB 1.131 69.964 68.868 -0.057 0.000 1.225 216 T HN -0.112 nan 8.240 nan 0.000 0.515 217 L N 0.758 121.945 121.223 -0.060 0.000 2.131 217 L HA 0.043 4.384 4.340 0.001 0.000 0.210 217 L C 3.146 180.053 176.870 0.061 0.000 1.092 217 L CA 1.578 56.450 54.840 0.053 0.000 0.759 217 L CB -0.888 41.170 42.059 -0.002 0.000 0.903 217 L HN 0.950 nan 8.230 nan 0.000 0.435 218 A N 0.100 122.935 122.820 0.026 0.000 1.877 218 A HA -0.215 4.106 4.320 0.001 0.000 0.216 218 A C 2.181 179.789 177.584 0.041 0.000 1.186 218 A CA 1.613 53.665 52.037 0.025 0.000 0.620 218 A CB -0.399 18.606 19.000 0.009 0.000 0.822 218 A HN 0.435 nan 8.150 nan 0.000 0.443 219 E N -0.696 119.538 120.200 0.056 0.000 2.077 219 E HA -0.193 4.158 4.350 0.001 0.000 0.193 219 E C 1.966 178.611 176.600 0.075 0.000 0.989 219 E CA 1.193 57.632 56.400 0.064 0.000 0.800 219 E CB -0.302 29.446 29.700 0.079 0.000 0.746 219 E HN 0.527 nan 8.360 nan 0.000 0.452 220 L N 1.664 122.955 121.223 0.114 0.000 1.989 220 L HA -0.252 4.089 4.340 0.001 0.000 0.211 220 L C 2.260 179.167 176.870 0.061 0.000 1.071 220 L CA 2.057 56.959 54.840 0.103 0.000 0.749 220 L CB -0.353 41.803 42.059 0.162 0.000 0.890 220 L HN 0.054 nan 8.230 nan 0.000 0.431 221 E N -0.654 119.581 120.200 0.057 0.000 2.058 221 E HA -0.268 4.083 4.350 0.001 0.000 0.194 221 E C 2.075 178.690 176.600 0.025 0.000 0.997 221 E CA 1.708 58.130 56.400 0.036 0.000 0.801 221 E CB -0.123 29.597 29.700 0.033 0.000 0.746 221 E HN 0.648 nan 8.360 nan 0.000 0.450 222 E N -0.250 119.965 120.200 0.026 0.000 2.077 222 E HA -0.206 4.145 4.350 0.001 0.000 0.193 222 E C 2.006 178.613 176.600 0.012 0.000 0.989 222 E CA 0.865 57.276 56.400 0.017 0.000 0.800 222 E CB -0.118 29.593 29.700 0.018 0.000 0.746 222 E HN 0.334 nan 8.360 nan 0.000 0.452 223 A N 1.054 123.885 122.820 0.017 0.000 1.930 223 A HA -0.137 4.184 4.320 0.001 0.000 0.217 223 A C 2.141 179.727 177.584 0.002 0.000 1.175 223 A CA 0.876 52.918 52.037 0.008 0.000 0.627 223 A CB -0.453 18.555 19.000 0.013 0.000 0.815 223 A HN 0.125 nan 8.150 nan 0.000 0.443 224 I N -0.156 120.419 120.570 0.008 0.000 2.179 224 I HA -0.224 3.947 4.170 0.001 0.000 0.242 224 I C 2.637 178.754 176.117 0.000 0.000 1.088 224 I CA 1.480 62.782 61.300 0.004 0.000 1.357 224 I CB -0.240 37.766 38.000 0.010 0.000 1.051 224 I HN 0.239 nan 8.210 nan 0.000 0.409 225 S N 0.870 116.572 115.700 0.003 0.000 2.382 225 S HA -0.133 4.338 4.470 0.001 0.000 0.228 225 S C 1.982 176.578 174.600 -0.006 0.000 1.027 225 S CA 1.287 59.487 58.200 -0.001 0.000 0.991 225 S CB -0.339 62.862 63.200 0.002 0.000 0.823 225 S HN 0.539 nan 8.310 nan 0.000 0.469 226 A N 0.437 123.252 122.820 -0.007 0.000 2.252 226 A HA 0.461 4.782 4.320 0.001 0.000 0.207 226 A C 1.665 179.237 177.584 -0.020 0.000 1.194 226 A CA 0.757 52.785 52.037 -0.015 0.000 0.809 226 A CB -1.091 17.899 19.000 -0.016 0.000 0.814 226 A HN 0.878 nan 8.150 nan 0.000 0.482 227 G N -1.593 107.197 108.800 -0.017 0.000 2.155 227 G HA2 0.020 3.981 3.960 0.001 0.000 0.257 227 G HA3 0.020 3.981 3.960 0.001 0.000 0.257 227 G C 0.583 175.469 174.900 -0.024 0.000 0.983 227 G CA 0.436 45.524 45.100 -0.020 0.000 0.676 227 G HN 1.781 nan 8.290 nan 0.000 0.528 228 A N -0.123 122.682 122.820 -0.025 0.000 2.609 228 A HA 0.346 4.667 4.320 0.001 0.000 0.232 228 A C 1.436 179.004 177.584 -0.026 0.000 1.041 228 A CA 1.317 53.336 52.037 -0.030 0.000 0.753 228 A CB 0.279 19.265 19.000 -0.024 0.000 0.966 228 A HN 0.322 nan 8.150 nan 0.000 0.510 229 D N 0.787 121.168 120.400 -0.031 0.000 2.077 229 D HA 0.023 4.663 4.640 0.001 0.000 0.196 229 D C 0.566 176.854 176.300 -0.021 0.000 0.986 229 D CA 1.562 55.545 54.000 -0.029 0.000 0.829 229 D CB -0.122 40.657 40.800 -0.035 0.000 0.983 229 D HN 0.587 nan 8.370 nan 0.000 0.453 230 I N 0.550 121.107 120.570 -0.022 0.000 2.545 230 I HA 0.339 4.509 4.170 0.001 0.000 0.292 230 I C -0.599 175.510 176.117 -0.013 0.000 1.040 230 I CA -0.664 60.628 61.300 -0.014 0.000 1.068 230 I CB 2.791 40.779 38.000 -0.019 0.000 1.251 230 I HN -0.250 nan 8.210 nan 0.000 0.424 231 I N 5.766 126.326 120.570 -0.016 0.000 2.418 231 I HA 0.391 4.562 4.170 0.001 0.000 0.287 231 I C -0.347 175.735 176.117 -0.058 0.000 1.008 231 I CA -0.528 60.754 61.300 -0.031 0.000 1.104 231 I CB 1.971 39.950 38.000 -0.035 0.000 1.264 231 I HN 0.544 nan 8.210 nan 0.000 0.438 232 M N 7.701 127.267 119.600 -0.056 0.000 2.084 232 M HA 0.432 4.913 4.480 0.001 0.000 0.351 232 M C -1.322 174.888 176.300 -0.151 0.000 1.240 232 M CA -0.464 54.785 55.300 -0.085 0.000 1.083 232 M CB 0.578 33.153 32.600 -0.042 0.000 1.593 232 M HN 0.492 nan 8.290 nan 0.000 0.463 233 L N 4.773 125.822 121.223 -0.290 0.000 2.283 233 L HA 0.267 4.608 4.340 0.001 0.000 0.287 233 L C -0.420 176.303 176.870 -0.246 0.000 1.073 233 L CA -0.417 54.052 54.840 -0.619 0.000 0.822 233 L CB 0.329 41.714 42.059 -1.123 0.000 1.186 233 L HN 0.656 nan 8.230 nan 0.000 0.436 234 D N 4.289 124.701 120.400 0.020 0.000 2.313 234 D HA 0.113 4.753 4.640 0.001 0.000 0.239 234 D C 0.191 176.647 176.300 0.260 0.000 1.142 234 D CA -0.133 53.944 54.000 0.128 0.000 0.847 234 D CB 0.452 41.323 40.800 0.119 0.000 1.082 234 D HN 0.368 nan 8.370 nan 0.000 0.480 235 N N 2.960 121.768 118.700 0.180 0.000 2.705 235 N HA -0.237 4.503 4.740 0.001 0.000 0.255 235 N C -1.017 174.647 175.510 0.256 0.000 1.008 235 N CA 0.620 53.773 53.050 0.172 0.000 0.742 235 N CB -1.189 37.359 38.487 0.103 0.000 0.906 235 N HN 0.305 nan 8.380 nan 0.000 0.541 236 F N 0.501 120.458 119.950 0.011 0.000 2.375 236 F HA 0.319 4.847 4.527 0.001 0.000 0.333 236 F C 1.563 177.370 175.800 0.011 0.000 1.104 236 F CA -1.042 56.964 58.000 0.011 0.000 1.149 236 F CB 0.840 39.847 39.000 0.011 0.000 1.190 236 F HN 0.067 nan 8.300 nan 0.000 0.533 237 S N 2.409 118.181 115.700 0.121 0.000 2.632 237 S HA 0.262 4.733 4.470 0.001 0.000 0.267 237 S C 0.986 175.647 174.600 0.103 0.000 1.276 237 S CA -0.777 57.469 58.200 0.075 0.000 0.998 237 S CB 0.885 64.094 63.200 0.014 0.000 0.953 237 S HN 0.455 nan 8.310 nan 0.000 0.547 238 L N 0.925 122.191 121.223 0.071 0.000 2.043 238 L HA -0.073 4.267 4.340 0.001 0.000 0.212 238 L C 2.771 179.681 176.870 0.067 0.000 1.075 238 L CA 2.035 56.916 54.840 0.067 0.000 0.752 238 L CB -1.614 40.471 42.059 0.044 0.000 0.891 238 L HN 0.947 nan 8.230 nan 0.000 0.432 239 E N -0.353 119.875 120.200 0.046 0.000 2.058 239 E HA -0.234 4.116 4.350 0.001 0.000 0.194 239 E C 2.219 178.850 176.600 0.052 0.000 0.997 239 E CA 1.675 58.096 56.400 0.035 0.000 0.801 239 E CB -0.242 29.465 29.700 0.011 0.000 0.746 239 E HN 0.435 nan 8.360 nan 0.000 0.450 240 M N -0.708 118.925 119.600 0.055 0.000 2.159 240 M HA -0.129 4.351 4.480 0.001 0.000 0.263 240 M C 2.380 178.851 176.300 0.287 0.000 1.063 240 M CA 1.476 56.825 55.300 0.080 0.000 1.110 240 M CB -0.270 32.239 32.600 -0.153 0.000 1.374 240 M HN 0.185 nan 8.290 nan 0.000 0.411 241 M N -0.487 119.284 119.600 0.284 0.000 2.086 241 M HA -0.195 4.286 4.480 0.001 0.000 0.261 241 M C 2.220 178.590 176.300 0.116 0.000 1.067 241 M CA 1.769 57.193 55.300 0.206 0.000 1.116 241 M CB -0.522 32.149 32.600 0.117 0.000 1.348 241 M HN 0.193 nan 8.290 nan 0.000 0.407 242 R N -0.086 120.466 120.500 0.086 0.000 2.081 242 R HA -0.170 4.171 4.340 0.001 0.000 0.235 242 R C 2.150 178.484 176.300 0.057 0.000 1.131 242 R CA 1.489 57.621 56.100 0.054 0.000 0.960 242 R CB -0.460 29.863 30.300 0.038 0.000 0.856 242 R HN 0.285 nan 8.270 nan 0.000 0.436 243 E N 1.152 121.394 120.200 0.070 0.000 2.077 243 E HA -0.143 4.208 4.350 0.001 0.000 0.193 243 E C 1.895 178.543 176.600 0.081 0.000 0.989 243 E CA 1.603 58.041 56.400 0.063 0.000 0.800 243 E CB -0.180 29.551 29.700 0.052 0.000 0.746 243 E HN 0.324 nan 8.360 nan 0.000 0.452 244 A N -0.007 122.893 122.820 0.133 0.000 1.908 244 A HA -0.162 4.159 4.320 0.001 0.000 0.218 244 A C 2.513 180.133 177.584 0.061 0.000 1.181 244 A CA 1.736 53.852 52.037 0.131 0.000 0.627 244 A CB -0.847 18.261 19.000 0.180 0.000 0.818 244 A HN 0.204 nan 8.150 nan 0.000 0.445 245 V N 0.201 120.142 119.914 0.045 0.000 2.343 245 V HA -0.285 3.835 4.120 0.001 0.000 0.247 245 V C 2.469 178.575 176.094 0.019 0.000 1.051 245 V CA 2.397 64.708 62.300 0.020 0.000 1.036 245 V CB -0.670 31.160 31.823 0.012 0.000 0.654 245 V HN 0.558 nan 8.190 nan 0.000 0.451 246 K N -0.280 120.135 120.400 0.026 0.000 2.057 246 K HA -0.076 4.244 4.320 0.001 0.000 0.206 246 K C 2.083 178.695 176.600 0.020 0.000 1.050 246 K CA 1.505 57.804 56.287 0.020 0.000 0.935 246 K CB -0.289 32.223 32.500 0.020 0.000 0.715 246 K HN 0.380 nan 8.250 nan 0.000 0.439 247 I N 1.609 122.197 120.570 0.029 0.000 2.142 247 I HA -0.309 3.861 4.170 0.001 0.000 0.240 247 I C 2.312 178.443 176.117 0.022 0.000 1.078 247 I CA 1.189 62.506 61.300 0.028 0.000 1.343 247 I CB -0.397 37.628 38.000 0.042 0.000 1.046 247 I HN 0.213 nan 8.210 nan 0.000 0.405 248 N N 1.554 120.268 118.700 0.023 0.000 2.149 248 N HA -0.201 4.540 4.740 0.001 0.000 0.188 248 N C 1.007 176.521 175.510 0.007 0.000 1.019 248 N CA 1.433 54.491 53.050 0.013 0.000 0.857 248 N CB -0.140 38.352 38.487 0.009 0.000 0.997 248 N HN 0.363 nan 8.380 nan 0.000 0.426 249 A N -1.667 121.157 122.820 0.006 0.000 2.745 249 A HA -0.037 4.283 4.320 0.001 0.000 0.296 249 A C 1.334 178.917 177.584 -0.003 0.000 1.500 249 A CA 1.535 53.573 52.037 0.001 0.000 0.766 249 A CB -2.232 16.769 19.000 0.002 0.000 1.030 249 A HN 1.394 nan 8.150 nan 0.000 0.489 250 G N -1.896 106.902 108.800 -0.005 0.000 2.175 250 G HA2 -0.411 3.549 3.960 0.001 0.000 0.265 250 G HA3 -0.411 3.549 3.960 0.001 0.000 0.265 250 G C 0.908 175.803 174.900 -0.007 0.000 0.979 250 G CA 1.537 46.632 45.100 -0.009 0.000 0.663 250 G HN 1.068 nan 8.290 nan 0.000 0.533 251 R N 0.461 120.958 120.500 -0.005 0.000 2.075 251 R HA 0.333 4.674 4.340 0.001 0.000 0.230 251 R C 1.884 178.181 176.300 -0.006 0.000 1.140 251 R CA 1.547 57.643 56.100 -0.006 0.000 0.928 251 R CB -0.217 30.081 30.300 -0.004 0.000 0.834 251 R HN 0.666 nan 8.270 nan 0.000 0.429 252 A N 0.494 123.313 122.820 -0.002 0.000 2.256 252 A HA 0.681 5.001 4.320 0.001 0.000 0.318 252 A C -0.729 176.863 177.584 0.013 0.000 1.103 252 A CA -0.508 51.529 52.037 0.000 0.000 0.860 252 A CB 1.000 19.999 19.000 -0.003 0.000 1.182 252 A HN 0.378 nan 8.150 nan 0.000 0.501 253 A N 0.583 123.421 122.820 0.030 0.000 2.362 253 A HA 0.581 4.902 4.320 0.001 0.000 0.276 253 A C -0.355 177.269 177.584 0.067 0.000 1.153 253 A CA -0.220 51.866 52.037 0.082 0.000 0.813 253 A CB -0.331 18.749 19.000 0.134 0.000 1.081 253 A HN 0.710 nan 8.150 nan 0.000 0.507 254 L N 2.744 124.005 121.223 0.064 0.000 2.295 254 L HA 0.450 4.790 4.340 0.001 0.000 0.285 254 L C -0.072 176.831 176.870 0.055 0.000 1.035 254 L CA -0.187 54.660 54.840 0.011 0.000 0.806 254 L CB 1.391 43.429 42.059 -0.035 0.000 1.214 254 L HN 0.738 nan 8.230 nan 0.000 0.426 255 E N 2.507 122.710 120.200 0.005 0.000 2.218 255 E HA 0.267 4.618 4.350 0.001 0.000 0.263 255 E C -1.188 175.369 176.600 -0.072 0.000 0.879 255 E CA -0.785 55.627 56.400 0.020 0.000 0.762 255 E CB 2.452 32.151 29.700 -0.002 0.000 1.166 255 E HN 0.389 nan 8.360 nan 0.000 0.415 256 N N 1.603 120.269 118.700 -0.057 0.000 2.479 256 N HA 0.260 5.001 4.740 0.001 0.000 0.285 256 N C -1.335 174.139 175.510 -0.060 0.000 1.075 256 N CA -0.169 52.830 53.050 -0.086 0.000 0.967 256 N CB 1.031 39.486 38.487 -0.052 0.000 1.137 256 N HN 0.474 nan 8.380 nan 0.000 0.472 257 S N 1.194 116.859 115.700 -0.059 0.000 2.569 257 S HA 0.870 5.341 4.470 0.001 0.000 0.280 257 S C -0.261 174.337 174.600 -0.004 0.000 1.111 257 S CA -0.304 57.871 58.200 -0.041 0.000 0.887 257 S CB 1.259 64.424 63.200 -0.059 0.000 1.095 257 S HN 1.017 nan 8.310 nan 0.000 0.476 258 G N 1.674 110.476 108.800 0.002 0.000 3.209 258 G HA2 0.156 4.116 3.960 0.001 0.000 0.686 258 G HA3 0.156 4.116 3.960 0.001 0.000 0.686 258 G C -0.261 174.661 174.900 0.037 0.000 1.065 258 G CA -0.379 44.735 45.100 0.023 0.000 0.812 258 G HN 1.911 nan 8.290 nan 0.000 0.573 259 N N -0.486 118.237 118.700 0.038 0.000 2.669 259 N HA -0.184 4.556 4.740 0.001 0.000 0.266 259 N C 0.153 175.698 175.510 0.058 0.000 1.024 259 N CA 1.338 54.418 53.050 0.049 0.000 0.766 259 N CB -0.681 37.834 38.487 0.047 0.000 0.898 259 N HN 0.868 nan 8.380 nan 0.000 0.548 260 I N 1.296 121.906 120.570 0.066 0.000 2.362 260 I HA 0.306 4.477 4.170 0.001 0.000 0.289 260 I C 1.080 177.283 176.117 0.143 0.000 0.994 260 I CA -0.341 61.013 61.300 0.090 0.000 1.158 260 I CB 1.157 39.204 38.000 0.080 0.000 1.315 260 I HN 0.388 nan 8.210 nan 0.000 0.451 261 T N 2.771 117.411 114.554 0.143 0.000 2.942 261 T HA 0.397 4.748 4.350 0.001 0.000 0.289 261 T C 0.847 175.620 174.700 0.122 0.000 1.044 261 T CA -0.705 61.492 62.100 0.162 0.000 1.023 261 T CB 1.911 70.827 68.868 0.081 0.000 1.123 261 T HN 0.305 nan 8.240 nan 0.000 0.512 262 L N 0.766 121.973 121.223 -0.026 0.000 2.127 262 L HA 0.014 4.355 4.340 0.001 0.000 0.211 262 L C 1.769 178.555 176.870 -0.140 0.000 1.089 262 L CA 1.992 56.639 54.840 -0.322 0.000 0.757 262 L CB -0.947 40.796 42.059 -0.527 0.000 0.899 262 L HN 0.728 nan 8.230 nan 0.000 0.434 263 D N -0.421 119.938 120.400 -0.068 0.000 2.264 263 D HA -0.109 4.532 4.640 0.001 0.000 0.208 263 D C 1.212 177.504 176.300 -0.013 0.000 0.966 263 D CA 1.169 55.146 54.000 -0.039 0.000 0.864 263 D CB -0.235 40.551 40.800 -0.023 0.000 0.933 263 D HN 0.637 nan 8.370 nan 0.000 0.499 264 N N -0.070 118.635 118.700 0.009 0.000 2.171 264 N HA -0.019 4.721 4.740 0.001 0.000 0.212 264 N C 1.389 176.918 175.510 0.033 0.000 1.184 264 N CA -0.212 52.850 53.050 0.021 0.000 0.888 264 N CB -0.299 38.206 38.487 0.030 0.000 1.038 264 N HN 0.018 nan 8.380 nan 0.000 0.517 265 L N 1.210 122.457 121.223 0.041 0.000 2.012 265 L HA -0.021 4.320 4.340 0.001 0.000 0.210 265 L C 2.317 179.212 176.870 0.040 0.000 1.073 265 L CA 1.860 56.738 54.840 0.064 0.000 0.748 265 L CB -0.550 41.570 42.059 0.102 0.000 0.891 265 L HN 0.215 nan 8.230 nan 0.000 0.431 266 K N -0.714 119.698 120.400 0.021 0.000 2.032 266 K HA -0.257 4.064 4.320 0.001 0.000 0.209 266 K C 1.933 178.542 176.600 0.014 0.000 1.048 266 K CA 1.970 58.265 56.287 0.013 0.000 0.927 266 K CB -0.062 32.439 32.500 0.002 0.000 0.712 266 K HN 0.319 nan 8.250 nan 0.000 0.441 267 E N 0.181 120.389 120.200 0.015 0.000 2.110 267 E HA -0.161 4.190 4.350 0.001 0.000 0.193 267 E C 2.036 178.649 176.600 0.021 0.000 0.988 267 E CA 1.357 57.766 56.400 0.016 0.000 0.804 267 E CB -0.306 29.404 29.700 0.016 0.000 0.745 267 E HN 0.361 nan 8.360 nan 0.000 0.458 268 C N 0.265 119.581 119.300 0.027 0.000 2.446 268 C HA -0.001 4.459 4.460 0.001 0.000 0.277 268 C C 2.776 177.776 174.990 0.017 0.000 1.275 268 C CA 0.678 59.713 59.018 0.028 0.000 1.727 268 C CB -1.051 26.710 27.740 0.035 0.000 2.010 268 C HN 0.528 nan 8.230 nan 0.000 0.486 269 A N 0.729 123.557 122.820 0.015 0.000 1.902 269 A HA -0.214 4.107 4.320 0.001 0.000 0.217 269 A C 1.931 179.512 177.584 -0.005 0.000 1.181 269 A CA 1.631 53.669 52.037 0.001 0.000 0.623 269 A CB -0.626 18.377 19.000 0.005 0.000 0.818 269 A HN 0.720 nan 8.150 nan 0.000 0.443 270 E N -0.383 119.818 120.200 0.002 0.000 2.401 270 E HA -0.118 4.233 4.350 0.001 0.000 0.199 270 E C 1.881 178.482 176.600 0.002 0.000 1.023 270 E CA 1.193 57.593 56.400 -0.000 0.000 0.859 270 E CB -0.295 29.407 29.700 0.003 0.000 0.780 270 E HN 0.884 nan 8.360 nan 0.000 0.523 271 T N -3.301 111.256 114.554 0.006 0.000 3.035 271 T HA 0.076 4.426 4.350 0.001 0.000 0.268 271 T C 1.596 176.298 174.700 0.002 0.000 1.109 271 T CA 0.673 62.780 62.100 0.011 0.000 1.119 271 T CB 0.326 69.208 68.868 0.024 0.000 0.900 271 T HN 0.264 nan 8.240 nan 0.000 0.503 272 G N 0.849 109.642 108.800 -0.011 0.000 2.184 272 G HA2 -0.177 3.784 3.960 0.001 0.000 0.206 272 G HA3 -0.177 3.784 3.960 0.001 0.000 0.206 272 G C 0.138 175.016 174.900 -0.037 0.000 0.995 272 G CA -0.115 44.971 45.100 -0.023 0.000 0.651 272 G HN 1.376 nan 8.290 nan 0.000 0.511 273 V N -1.354 118.539 119.914 -0.035 0.000 2.999 273 V HA 0.415 4.535 4.120 0.001 0.000 0.307 273 V C 1.226 177.267 176.094 -0.088 0.000 1.084 273 V CA 0.736 63.008 62.300 -0.047 0.000 1.155 273 V CB 0.957 32.757 31.823 -0.039 0.000 0.975 273 V HN 0.128 nan 8.190 nan 0.000 0.490 274 D N 1.210 121.549 120.400 -0.102 0.000 2.162 274 D HA 0.068 4.709 4.640 0.001 0.000 0.203 274 D C -0.036 175.917 176.300 -0.579 0.000 0.967 274 D CA 1.841 55.667 54.000 -0.290 0.000 0.840 274 D CB 0.128 40.827 40.800 -0.169 0.000 0.972 274 D HN 0.730 nan 8.370 nan 0.000 0.482 275 Y N -0.776 119.501 120.300 -0.039 0.000 2.581 275 Y HA 0.509 5.060 4.550 0.001 0.000 0.345 275 Y C -0.235 175.641 175.900 -0.041 0.000 1.036 275 Y CA -0.904 57.178 58.100 -0.031 0.000 1.042 275 Y CB 2.173 40.611 38.460 -0.037 0.000 1.289 275 Y HN -0.332 nan 8.280 nan 0.000 0.471 276 I N 1.902 122.553 120.570 0.134 0.000 2.499 276 I HA 0.357 4.528 4.170 0.001 0.000 0.288 276 I C -0.843 175.289 176.117 0.025 0.000 1.048 276 I CA -0.766 60.567 61.300 0.055 0.000 1.062 276 I CB 2.068 40.096 38.000 0.047 0.000 1.238 276 I HN 0.629 nan 8.210 nan 0.000 0.426 277 S N 5.579 121.253 115.700 -0.043 0.000 2.508 277 S HA 0.719 5.189 4.470 0.001 0.000 0.284 277 S C -0.570 173.976 174.600 -0.090 0.000 1.192 277 S CA -0.618 57.520 58.200 -0.104 0.000 1.070 277 S CB 1.760 64.836 63.200 -0.206 0.000 1.004 277 S HN 0.325 nan 8.310 nan 0.000 0.493 278 V N 3.443 123.283 119.914 -0.123 0.000 2.398 278 V HA 0.465 4.586 4.120 0.001 0.000 0.282 278 V C 1.296 177.278 176.094 -0.187 0.000 1.014 278 V CA -0.470 61.728 62.300 -0.169 0.000 0.838 278 V CB 0.909 32.549 31.823 -0.306 0.000 1.018 278 V HN 1.123 nan 8.190 nan 0.000 0.432 279 G N 3.172 111.885 108.800 -0.144 0.000 2.448 279 G HA2 -0.134 3.827 3.960 0.001 0.000 0.219 279 G HA3 -0.134 3.827 3.960 0.001 0.000 0.219 279 G C 1.533 176.313 174.900 -0.200 0.000 1.127 279 G CA 1.097 46.108 45.100 -0.148 0.000 0.766 279 G HN 0.857 nan 8.290 nan 0.000 0.552 280 A N 0.674 123.376 122.820 -0.197 0.000 2.024 280 A HA 0.074 4.395 4.320 0.001 0.000 0.220 280 A C 2.341 179.836 177.584 -0.147 0.000 1.164 280 A CA 1.035 52.984 52.037 -0.146 0.000 0.643 280 A CB -0.292 18.751 19.000 0.072 0.000 0.806 280 A HN 0.389 nan 8.150 nan 0.000 0.451 281 L N -0.522 120.547 121.223 -0.256 0.000 2.131 281 L HA -0.133 4.208 4.340 0.001 0.000 0.210 281 L C 2.536 179.341 176.870 -0.109 0.000 1.092 281 L CA 1.804 56.525 54.840 -0.199 0.000 0.759 281 L CB -0.548 41.372 42.059 -0.233 0.000 0.903 281 L HN 0.668 nan 8.230 nan 0.000 0.435 282 T N -4.511 109.972 114.554 -0.117 0.000 2.975 282 T HA 0.057 4.407 4.350 0.001 0.000 0.257 282 T C 1.510 176.153 174.700 -0.096 0.000 1.003 282 T CA -0.172 61.876 62.100 -0.087 0.000 0.932 282 T CB 0.204 69.030 68.868 -0.070 0.000 1.087 282 T HN 0.334 nan 8.240 nan 0.000 0.512 283 K N 0.173 120.472 120.400 -0.169 0.000 2.323 283 K HA 0.143 4.464 4.320 0.001 0.000 0.197 283 K C 0.342 176.828 176.600 -0.191 0.000 1.043 283 K CA 0.073 56.234 56.287 -0.211 0.000 0.997 283 K CB 0.018 32.334 32.500 -0.306 0.000 0.807 283 K HN 0.345 nan 8.250 nan 0.000 0.497 284 H N 0.365 119.422 119.070 -0.021 0.000 2.595 284 H HA 0.538 5.094 4.556 0.001 0.000 0.346 284 H C -1.132 174.188 175.328 -0.015 0.000 1.181 284 H CA -1.112 54.930 56.048 -0.009 0.000 1.242 284 H CB 1.827 31.594 29.762 0.008 0.000 1.652 284 H HN 0.040 nan 8.280 nan 0.000 0.548 285 L N 1.006 122.311 121.223 0.136 0.000 2.493 285 L HA 0.322 4.662 4.340 0.001 0.000 0.265 285 L C -0.921 175.971 176.870 0.036 0.000 0.954 285 L CA -0.411 54.463 54.840 0.056 0.000 0.844 285 L CB 1.682 43.751 42.059 0.016 0.000 1.302 285 L HN 0.553 nan 8.230 nan 0.000 0.405 286 K N 4.428 124.845 120.400 0.028 0.000 2.527 286 K HA 0.788 5.109 4.320 0.001 0.000 0.240 286 K C -0.673 175.933 176.600 0.009 0.000 0.989 286 K CA -0.448 55.849 56.287 0.016 0.000 0.985 286 K CB 1.231 33.744 32.500 0.021 0.000 1.221 286 K HN 0.821 nan 8.250 nan 0.000 0.458 287 A N 3.903 126.724 122.820 0.001 0.000 2.498 287 A HA 0.139 4.460 4.320 0.001 0.000 0.239 287 A C -0.292 177.299 177.584 0.011 0.000 1.068 287 A CA -0.415 51.621 52.037 -0.002 0.000 0.766 287 A CB 0.174 19.170 19.000 -0.007 0.000 1.003 287 A HN 0.752 nan 8.150 nan 0.000 0.497 288 L N 1.727 122.961 121.223 0.018 0.000 2.416 288 L HA 0.219 4.559 4.340 0.001 0.000 0.272 288 L C 0.142 177.039 176.870 0.045 0.000 1.161 288 L CA 0.133 54.995 54.840 0.037 0.000 0.845 288 L CB 0.729 42.820 42.059 0.053 0.000 1.119 288 L HN 0.729 nan 8.230 nan 0.000 0.464 289 D N 4.611 125.038 120.400 0.045 0.000 2.325 289 D HA 0.332 4.973 4.640 0.001 0.000 0.251 289 D C -0.846 175.491 176.300 0.061 0.000 1.196 289 D CA 0.152 54.179 54.000 0.045 0.000 0.866 289 D CB 0.304 41.126 40.800 0.036 0.000 1.101 289 D HN 0.397 nan 8.370 nan 0.000 0.476 290 L N 2.121 123.384 121.223 0.068 0.000 2.319 290 L HA 0.595 4.936 4.340 0.001 0.000 0.267 290 L C 0.031 176.944 176.870 0.073 0.000 1.011 290 L CA -1.033 53.857 54.840 0.083 0.000 0.818 290 L CB 2.014 44.138 42.059 0.109 0.000 1.316 290 L HN 0.270 nan 8.230 nan 0.000 0.432 291 S N 1.508 117.251 115.700 0.072 0.000 2.541 291 S HA 0.708 5.179 4.470 0.001 0.000 0.280 291 S C -1.165 173.472 174.600 0.062 0.000 1.112 291 S CA -0.581 57.659 58.200 0.066 0.000 0.925 291 S CB 1.707 64.940 63.200 0.055 0.000 1.067 291 S HN 0.507 nan 8.310 nan 0.000 0.479 292 M N 4.614 124.256 119.600 0.070 0.000 2.167 292 M HA 0.563 5.043 4.480 0.001 0.000 0.333 292 M C -1.000 175.337 176.300 0.061 0.000 1.030 292 M CA -0.017 55.309 55.300 0.042 0.000 0.963 292 M CB 0.931 33.578 32.600 0.079 0.000 1.589 292 M HN 0.640 nan 8.290 nan 0.000 0.431 293 R N 4.039 124.532 120.500 -0.011 0.000 2.494 293 R HA 0.572 4.912 4.340 0.001 0.000 0.305 293 R C -1.179 175.090 176.300 -0.051 0.000 0.959 293 R CA -0.503 55.625 56.100 0.047 0.000 0.864 293 R CB 1.554 31.875 30.300 0.035 0.000 1.159 293 R HN 0.632 nan 8.270 nan 0.000 0.446 294 F N 0.000 119.953 119.950 0.005 0.000 2.286 294 F HA 0.000 4.527 4.527 0.001 0.000 0.279 294 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 294 F CB 0.000 39.002 39.000 0.004 0.000 1.145 294 F HN 0.000 nan 8.300 nan 0.000 0.574