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 1xrh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSKISRETLH QLIENKLCQA GLKREHAATV AEVLVYADAR GIHSHGAVRV DATA SEQUENCE EYYAERISKG GTNREPEFRL EETGPCSAIL HADNAAGQVA AKXGXEHAIK DATA SEQUENCE TAQQNGVAVV GISRXGHSGA ISYFVQQAAR AGFIGISXCQ SDPXVVPFGG DATA SEQUENCE AEIYYGTNPL AFAAPGEGDE ILTFDXATTV QAWGKVLDAR SRNXSIPDTW DATA SEQUENCE AVDKNGVPTT DPFAVHALLP AAGPKGYGLX XXIDVLSGVL LGLPFGRQVS DATA SEQUENCE SXYDDLHAGR NLGQLHIVIN PNFFSSSELF RQHLSQTXRE LNAITPAPGF DATA SEQUENCE NQVYYPGQDQ DIKQRKAAVE GIEIVDDIYQ YLISDALYNT SYE 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 0.000 174.551 174.600 -0.081 0.000 1.055 2 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 2 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 3 S N 2.464 118.086 115.700 -0.130 0.000 2.634 3 S HA 0.506 4.976 4.470 -0.000 0.000 0.261 3 S C -0.152 174.360 174.600 -0.147 0.000 1.271 3 S CA -0.451 57.633 58.200 -0.194 0.000 0.985 3 S CB 0.791 63.738 63.200 -0.420 0.000 0.968 3 S HN 0.633 nan 8.310 nan 0.000 0.568 4 K N 1.582 121.902 120.400 -0.135 0.000 2.507 4 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 4 K C -1.068 175.493 176.600 -0.065 0.000 0.943 4 K CA -0.378 55.864 56.287 -0.075 0.000 0.808 4 K CB 0.771 33.244 32.500 -0.045 0.000 1.142 4 K HN 0.667 nan 8.250 nan 0.000 0.426 5 I N -0.419 120.135 120.570 -0.027 0.000 3.042 5 I HA 0.520 4.690 4.170 -0.000 0.000 0.310 5 I C -0.022 176.120 176.117 0.041 0.000 1.117 5 I CA -0.925 60.382 61.300 0.011 0.000 1.003 5 I CB 2.050 40.078 38.000 0.047 0.000 1.228 5 I HN 0.526 nan 8.210 nan 0.000 0.443 6 S N 2.610 118.340 115.700 0.051 0.000 2.585 6 S HA 0.353 4.823 4.470 -0.000 0.000 0.273 6 S C 0.897 175.544 174.600 0.078 0.000 1.339 6 S CA -0.525 57.708 58.200 0.055 0.000 1.028 6 S CB 1.409 64.638 63.200 0.049 0.000 0.906 6 S HN 0.831 nan 8.310 nan 0.000 0.528 7 R N 1.389 121.934 120.500 0.075 0.000 2.103 7 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 7 R C 2.209 178.581 176.300 0.120 0.000 1.142 7 R CA 1.878 58.037 56.100 0.099 0.000 0.960 7 R CB -0.509 29.838 30.300 0.080 0.000 0.858 7 R HN 0.799 nan 8.270 nan 0.000 0.439 8 E N 0.461 120.709 120.200 0.081 0.000 2.038 8 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 8 E C 1.985 178.660 176.600 0.124 0.000 1.000 8 E CA 1.910 58.357 56.400 0.077 0.000 0.803 8 E CB -0.839 28.887 29.700 0.045 0.000 0.750 8 E HN 0.330 nan 8.360 nan 0.000 0.448 9 T N 2.338 116.958 114.554 0.109 0.000 2.708 9 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 9 T C 1.995 176.779 174.700 0.140 0.000 1.037 9 T CA 1.234 63.405 62.100 0.118 0.000 1.146 9 T CB -0.427 68.511 68.868 0.117 0.000 0.865 9 T HN 0.016 nan 8.240 nan 0.000 0.435 10 L N 1.181 122.495 121.223 0.151 0.000 2.012 10 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 10 L C 2.436 179.397 176.870 0.153 0.000 1.073 10 L CA 1.899 56.831 54.840 0.154 0.000 0.748 10 L CB -0.939 41.211 42.059 0.152 0.000 0.891 10 L HN 0.400 nan 8.230 nan 0.000 0.431 11 H N -0.898 118.220 119.070 0.079 0.000 2.352 11 H HA -0.231 4.325 4.556 -0.000 0.000 0.299 11 H C 2.123 177.487 175.328 0.061 0.000 1.097 11 H CA 2.219 58.310 56.048 0.072 0.000 1.311 11 H CB 0.128 29.930 29.762 0.068 0.000 1.377 11 H HN 0.467 nan 8.280 nan 0.000 0.504 12 Q N 0.687 120.614 119.800 0.213 0.000 2.079 12 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 12 Q C 2.841 178.854 176.000 0.021 0.000 0.974 12 Q CA 1.381 57.258 55.803 0.124 0.000 0.840 12 Q CB -0.379 28.438 28.738 0.132 0.000 0.898 12 Q HN 0.535 nan 8.270 nan 0.000 0.430 13 L N -0.403 120.835 121.223 0.025 0.000 1.989 13 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 13 L C 2.347 179.196 176.870 -0.035 0.000 1.071 13 L CA 1.343 56.173 54.840 -0.018 0.000 0.749 13 L CB -0.515 41.538 42.059 -0.010 0.000 0.890 13 L HN 0.300 nan 8.230 nan 0.000 0.431 14 I N -0.470 120.088 120.570 -0.021 0.000 2.179 14 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 14 I C 2.646 178.736 176.117 -0.045 0.000 1.088 14 I CA 1.418 62.710 61.300 -0.013 0.000 1.357 14 I CB -0.381 37.620 38.000 0.001 0.000 1.051 14 I HN 0.368 nan 8.210 nan 0.000 0.409 15 E N 1.362 121.488 120.200 -0.122 0.000 2.049 15 E HA -0.286 4.064 4.350 -0.000 0.000 0.198 15 E C 1.960 178.535 176.600 -0.041 0.000 1.007 15 E CA 1.879 58.213 56.400 -0.110 0.000 0.809 15 E CB -0.002 29.602 29.700 -0.160 0.000 0.749 15 E HN 0.430 nan 8.360 nan 0.000 0.450 16 N N 0.838 119.517 118.700 -0.035 0.000 2.061 16 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 16 N C 1.728 177.220 175.510 -0.030 0.000 1.030 16 N CA 1.484 54.517 53.050 -0.028 0.000 0.856 16 N CB -0.481 37.984 38.487 -0.035 0.000 1.023 16 N HN 0.068 nan 8.380 nan 0.000 0.424 17 K N 0.549 120.924 120.400 -0.041 0.000 2.147 17 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 17 K C 1.563 178.179 176.600 0.027 0.000 1.049 17 K CA 0.639 56.906 56.287 -0.034 0.000 0.936 17 K CB -0.335 32.125 32.500 -0.067 0.000 0.722 17 K HN 0.007 nan 8.250 nan 0.000 0.446 18 L N 0.105 121.348 121.223 0.034 0.000 2.156 18 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 18 L C 2.315 179.204 176.870 0.031 0.000 1.095 18 L CA 1.048 55.918 54.840 0.051 0.000 0.770 18 L CB -1.137 40.953 42.059 0.051 0.000 0.914 18 L HN 0.285 nan 8.230 nan 0.000 0.439 19 C N -0.829 118.479 119.300 0.014 0.000 2.436 19 C HA -0.212 4.248 4.460 -0.000 0.000 0.277 19 C C 2.949 177.944 174.990 0.008 0.000 1.241 19 C CA 1.094 60.117 59.018 0.007 0.000 1.721 19 C CB -0.509 27.231 27.740 -0.000 0.000 2.043 19 C HN 0.609 nan 8.230 nan 0.000 0.472 20 Q N 0.345 120.148 119.800 0.005 0.000 2.152 20 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 20 Q C 2.109 178.124 176.000 0.024 0.000 0.985 20 Q CA 2.025 57.831 55.803 0.005 0.000 0.863 20 Q CB -0.249 28.484 28.738 -0.008 0.000 0.904 20 Q HN 0.696 nan 8.270 nan 0.000 0.422 21 A N -0.703 122.142 122.820 0.041 0.000 2.067 21 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 21 A C 1.639 179.244 177.584 0.036 0.000 1.158 21 A CA 1.469 53.541 52.037 0.058 0.000 0.661 21 A CB -0.275 18.770 19.000 0.076 0.000 0.801 21 A HN 0.680 nan 8.150 nan 0.000 0.452 22 G N -2.541 106.272 108.800 0.022 0.000 2.425 22 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.177 22 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.177 22 G C 0.085 174.987 174.900 0.003 0.000 0.999 22 G CA -0.079 45.027 45.100 0.011 0.000 0.723 22 G HN 0.263 nan 8.290 nan 0.000 0.491 23 L N 1.188 122.418 121.223 0.011 0.000 2.453 23 L HA 0.394 4.734 4.340 -0.000 0.000 0.261 23 L C 0.727 177.586 176.870 -0.018 0.000 1.179 23 L CA -0.314 54.534 54.840 0.014 0.000 0.813 23 L CB 0.751 42.837 42.059 0.045 0.000 1.110 23 L HN 0.059 nan 8.230 nan 0.000 0.466 24 K N 1.494 121.847 120.400 -0.077 0.000 2.298 24 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 24 K C 0.675 177.239 176.600 -0.060 0.000 1.032 24 K CA -0.356 55.854 56.287 -0.128 0.000 0.958 24 K CB 1.091 33.401 32.500 -0.317 0.000 0.978 24 K HN 0.363 nan 8.250 nan 0.000 0.472 25 R N 1.922 122.404 120.500 -0.029 0.000 2.159 25 R HA -0.282 4.058 4.340 -0.000 0.000 0.249 25 R C 1.810 178.135 176.300 0.041 0.000 1.136 25 R CA 2.067 58.172 56.100 0.009 0.000 0.951 25 R CB -0.183 30.123 30.300 0.011 0.000 0.876 25 R HN 0.645 nan 8.270 nan 0.000 0.440 26 E N -0.641 119.579 120.200 0.034 0.000 2.110 26 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 26 E C 1.613 178.345 176.600 0.221 0.000 0.988 26 E CA 1.797 58.262 56.400 0.107 0.000 0.804 26 E CB -0.174 29.587 29.700 0.103 0.000 0.745 26 E HN 0.658 nan 8.360 nan 0.000 0.458 27 H N -1.234 117.868 119.070 0.053 0.000 2.363 27 H HA 0.062 4.618 4.556 -0.000 0.000 0.301 27 H C 1.866 177.210 175.328 0.026 0.000 1.074 27 H CA 0.584 56.664 56.048 0.053 0.000 1.354 27 H CB 0.136 29.937 29.762 0.064 0.000 1.397 27 H HN 0.268 nan 8.280 nan 0.000 0.516 28 A N 1.484 124.391 122.820 0.146 0.000 1.908 28 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 28 A C 2.578 180.168 177.584 0.011 0.000 1.181 28 A CA 1.451 53.522 52.037 0.057 0.000 0.627 28 A CB -0.876 18.141 19.000 0.028 0.000 0.818 28 A HN 0.467 nan 8.150 nan 0.000 0.445 29 A N -1.043 121.803 122.820 0.043 0.000 1.883 29 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 29 A C 2.332 179.977 177.584 0.103 0.000 1.186 29 A CA 2.431 54.506 52.037 0.064 0.000 0.624 29 A CB -1.378 17.724 19.000 0.172 0.000 0.822 29 A HN 0.432 nan 8.150 nan 0.000 0.444 30 T N -0.288 114.325 114.554 0.099 0.000 2.708 30 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 30 T C 1.905 176.606 174.700 0.001 0.000 1.037 30 T CA 1.622 63.759 62.100 0.063 0.000 1.146 30 T CB -0.500 68.401 68.868 0.055 0.000 0.865 30 T HN 0.162 nan 8.240 nan 0.000 0.435 31 V N 1.840 121.758 119.914 0.007 0.000 2.287 31 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 31 V C 2.897 178.998 176.094 0.013 0.000 1.053 31 V CA 1.863 64.163 62.300 0.001 0.000 1.027 31 V CB -1.294 30.533 31.823 0.006 0.000 0.646 31 V HN 0.549 nan 8.190 nan 0.000 0.447 32 A N 0.660 123.465 122.820 -0.026 0.000 1.908 32 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 32 A C 2.256 179.864 177.584 0.039 0.000 1.181 32 A CA 2.169 54.161 52.037 -0.074 0.000 0.627 32 A CB -0.555 18.203 19.000 -0.404 0.000 0.818 32 A HN 0.822 nan 8.150 nan 0.000 0.445 33 E N -0.403 119.862 120.200 0.108 0.000 2.152 33 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 33 E C 1.570 178.159 176.600 -0.018 0.000 0.983 33 E CA 1.337 57.850 56.400 0.188 0.000 0.818 33 E CB -0.378 29.441 29.700 0.198 0.000 0.758 33 E HN 0.270 nan 8.360 nan 0.000 0.467 34 V N 1.577 121.349 119.914 -0.236 0.000 2.453 34 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 34 V C 2.410 178.499 176.094 -0.008 0.000 1.048 34 V CA 1.204 63.246 62.300 -0.430 0.000 1.049 34 V CB -0.399 31.104 31.823 -0.533 0.000 0.672 34 V HN 0.334 nan 8.190 nan 0.000 0.457 35 L N -0.500 120.768 121.223 0.074 0.000 2.109 35 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 35 L C 2.425 179.396 176.870 0.168 0.000 1.086 35 L CA 0.958 55.892 54.840 0.158 0.000 0.760 35 L CB -0.534 41.626 42.059 0.168 0.000 0.910 35 L HN 0.215 nan 8.230 nan 0.000 0.437 36 V N -0.929 119.086 119.914 0.167 0.000 2.548 36 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 36 V C 2.199 178.399 176.094 0.176 0.000 1.055 36 V CA 1.436 63.840 62.300 0.174 0.000 1.065 36 V CB -0.646 31.297 31.823 0.200 0.000 0.681 36 V HN 0.407 nan 8.190 nan 0.000 0.462 37 Y N 1.790 122.136 120.300 0.077 0.000 2.097 37 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 37 Y C 2.404 178.341 175.900 0.062 0.000 1.152 37 Y CA 1.907 60.060 58.100 0.089 0.000 1.136 37 Y CB -0.621 37.924 38.460 0.142 0.000 0.975 37 Y HN 0.147 nan 8.280 nan 0.000 0.498 38 A N 0.472 123.382 122.820 0.150 0.000 1.873 38 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 38 A C 2.027 179.574 177.584 -0.061 0.000 1.193 38 A CA 2.246 54.304 52.037 0.034 0.000 0.629 38 A CB -1.116 17.991 19.000 0.178 0.000 0.826 38 A HN 0.610 nan 8.150 nan 0.000 0.447 39 D N -0.190 120.243 120.400 0.054 0.000 2.144 39 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 39 D C 2.172 178.504 176.300 0.052 0.000 0.984 39 D CA 1.460 55.538 54.000 0.129 0.000 0.834 39 D CB -0.386 40.556 40.800 0.236 0.000 0.955 39 D HN 0.448 nan 8.370 nan 0.000 0.465 40 A N 0.618 123.436 122.820 -0.004 0.000 2.015 40 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 40 A C 2.031 179.543 177.584 -0.119 0.000 1.163 40 A CA 0.914 52.931 52.037 -0.033 0.000 0.646 40 A CB -0.256 18.721 19.000 -0.038 0.000 0.806 40 A HN 0.102 nan 8.150 nan 0.000 0.448 41 R N -1.619 118.742 120.500 -0.231 0.000 2.317 41 R HA 0.223 4.563 4.340 -0.000 0.000 0.208 41 R C 1.198 177.357 176.300 -0.235 0.000 0.914 41 R CA 0.516 56.466 56.100 -0.251 0.000 1.060 41 R CB 0.048 30.127 30.300 -0.368 0.000 1.015 41 R HN 0.645 nan 8.270 nan 0.000 0.498 42 G N 1.394 110.003 108.800 -0.319 0.000 2.179 42 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 42 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 42 G C 0.342 174.840 174.900 -0.670 0.000 0.977 42 G CA -0.144 44.638 45.100 -0.530 0.000 0.641 42 G HN 0.312 nan 8.290 nan 0.000 0.533 43 I N 2.449 122.751 120.570 -0.447 0.000 2.293 43 I HA 0.204 4.374 4.170 -0.000 0.000 0.280 43 I C 1.769 177.788 176.117 -0.164 0.000 1.075 43 I CA -0.781 60.362 61.300 -0.261 0.000 1.702 43 I CB -0.259 37.637 38.000 -0.172 0.000 1.477 43 I HN 0.072 nan 8.210 nan 0.000 0.733 44 H N 1.347 120.447 119.070 0.051 0.000 2.426 44 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 44 H C 2.391 177.780 175.328 0.102 0.000 1.107 44 H CA 1.721 57.809 56.048 0.068 0.000 1.298 44 H CB -0.324 29.465 29.762 0.045 0.000 1.377 44 H HN 0.582 nan 8.280 nan 0.000 0.519 45 S N 0.537 116.364 115.700 0.211 0.000 2.465 45 S HA -0.176 4.294 4.470 -0.000 0.000 0.241 45 S C 1.052 175.805 174.600 0.255 0.000 1.000 45 S CA 1.366 59.701 58.200 0.224 0.000 0.964 45 S CB -0.279 63.083 63.200 0.270 0.000 0.763 45 S HN 0.496 nan 8.310 nan 0.000 0.512 46 H N 0.256 119.372 119.070 0.078 0.000 2.662 46 H HA 0.548 5.104 4.556 -0.000 0.000 0.268 46 H C 1.098 176.504 175.328 0.129 0.000 1.152 46 H CA -0.168 55.955 56.048 0.125 0.000 1.072 46 H CB 0.262 30.113 29.762 0.148 0.000 1.660 46 H HN 0.444 nan 8.280 nan 0.000 0.584 47 G N -0.499 108.421 108.800 0.200 0.000 2.849 47 G HA2 0.412 4.372 3.960 -0.000 0.000 0.174 47 G HA3 0.412 4.372 3.960 -0.000 0.000 0.174 47 G C 1.193 176.161 174.900 0.113 0.000 1.370 47 G CA -0.086 45.118 45.100 0.173 0.000 1.040 47 G HN 0.268 nan 8.290 nan 0.000 0.582 48 A N -1.062 121.834 122.820 0.127 0.000 2.131 48 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 48 A C 2.354 179.979 177.584 0.068 0.000 1.158 48 A CA 1.804 53.906 52.037 0.108 0.000 0.665 48 A CB -0.637 18.443 19.000 0.133 0.000 0.795 48 A HN 1.004 nan 8.150 nan 0.000 0.460 49 V N -0.125 119.818 119.914 0.048 0.000 2.720 49 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 49 V C 2.022 178.063 176.094 -0.088 0.000 1.082 49 V CA 2.000 64.306 62.300 0.010 0.000 1.101 49 V CB -0.649 31.190 31.823 0.026 0.000 0.693 49 V HN 0.636 nan 8.190 nan 0.000 0.479 50 R N -1.010 119.384 120.500 -0.177 0.000 2.334 50 R HA 0.142 4.482 4.340 -0.000 0.000 0.216 50 R C 1.809 177.797 176.300 -0.521 0.000 0.905 50 R CA 0.507 56.347 56.100 -0.433 0.000 1.064 50 R CB 0.256 30.162 30.300 -0.657 0.000 1.046 50 R HN 0.479 nan 8.270 nan 0.000 0.508 51 V N 1.229 121.038 119.914 -0.174 0.000 2.261 51 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 51 V C 2.355 178.471 176.094 0.036 0.000 1.047 51 V CA 2.131 64.451 62.300 0.034 0.000 1.015 51 V CB -0.452 31.507 31.823 0.226 0.000 0.642 51 V HN 0.389 nan 8.190 nan 0.000 0.446 52 E N -0.260 119.883 120.200 -0.094 0.000 2.065 52 E HA -0.340 4.010 4.350 -0.000 0.000 0.201 52 E C 2.213 178.734 176.600 -0.131 0.000 1.016 52 E CA 2.329 58.580 56.400 -0.249 0.000 0.818 52 E CB -0.413 28.970 29.700 -0.529 0.000 0.749 52 E HN 0.729 nan 8.360 nan 0.000 0.453 53 Y N -0.301 119.698 120.300 -0.501 0.000 2.293 53 Y HA -0.227 4.323 4.550 -0.000 0.000 0.291 53 Y C 1.617 177.393 175.900 -0.207 0.000 1.137 53 Y CA 1.528 59.203 58.100 -0.708 0.000 1.202 53 Y CB -0.270 37.439 38.460 -1.253 0.000 0.990 53 Y HN 0.141 nan 8.280 nan 0.000 0.537 54 Y N 0.042 120.081 120.300 -0.436 0.000 2.263 54 Y HA -0.019 4.531 4.550 -0.000 0.000 0.292 54 Y C 2.719 178.458 175.900 -0.267 0.000 1.130 54 Y CA 0.451 58.316 58.100 -0.393 0.000 1.179 54 Y CB -1.433 36.959 38.460 -0.113 0.000 0.998 54 Y HN 0.258 nan 8.280 nan 0.000 0.532 55 A N 0.167 123.016 122.820 0.048 0.000 1.865 55 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 55 A C 2.273 179.857 177.584 0.000 0.000 1.191 55 A CA 1.999 54.092 52.037 0.094 0.000 0.623 55 A CB -0.872 18.279 19.000 0.253 0.000 0.826 55 A HN 0.499 nan 8.150 nan 0.000 0.444 56 E N -0.565 119.544 120.200 -0.151 0.000 2.110 56 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 56 E C 2.272 178.678 176.600 -0.323 0.000 0.988 56 E CA 1.309 57.474 56.400 -0.391 0.000 0.804 56 E CB -0.132 29.080 29.700 -0.813 0.000 0.745 56 E HN 0.609 nan 8.360 nan 0.000 0.458 57 R N 0.295 120.570 120.500 -0.376 0.000 2.119 57 R HA -0.039 4.301 4.340 -0.000 0.000 0.222 57 R C 2.352 178.532 176.300 -0.200 0.000 1.088 57 R CA 0.881 56.786 56.100 -0.324 0.000 0.984 57 R CB -0.112 29.934 30.300 -0.423 0.000 0.884 57 R HN 0.232 nan 8.270 nan 0.000 0.447 58 I N 0.578 121.060 120.570 -0.146 0.000 2.226 58 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 58 I C 2.537 178.627 176.117 -0.046 0.000 1.100 58 I CA 1.473 62.727 61.300 -0.076 0.000 1.374 58 I CB -0.333 37.646 38.000 -0.035 0.000 1.057 58 I HN 0.291 nan 8.210 nan 0.000 0.413 59 S N 1.140 116.824 115.700 -0.026 0.000 2.382 59 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 59 S C 1.813 176.405 174.600 -0.013 0.000 1.027 59 S CA 1.310 59.523 58.200 0.021 0.000 0.991 59 S CB -0.179 63.090 63.200 0.115 0.000 0.823 59 S HN 0.398 nan 8.310 nan 0.000 0.469 60 K N 0.064 120.392 120.400 -0.120 0.000 2.417 60 K HA 0.279 4.599 4.320 -0.000 0.000 0.196 60 K C 1.201 177.732 176.600 -0.116 0.000 1.023 60 K CA 0.409 56.558 56.287 -0.229 0.000 1.122 60 K CB 0.038 32.077 32.500 -0.769 0.000 0.850 60 K HN 0.535 nan 8.250 nan 0.000 0.521 61 G N 0.872 109.636 108.800 -0.060 0.000 2.179 61 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 61 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 61 G C 0.847 175.730 174.900 -0.028 0.000 0.977 61 G CA 0.159 45.251 45.100 -0.013 0.000 0.641 61 G HN 0.463 nan 8.290 nan 0.000 0.533 62 G N -0.845 107.907 108.800 -0.081 0.000 2.625 62 G HA2 0.319 4.279 3.960 -0.000 0.000 0.214 62 G HA3 0.319 4.279 3.960 -0.000 0.000 0.214 62 G C 0.560 175.427 174.900 -0.055 0.000 1.132 62 G CA 1.609 46.674 45.100 -0.058 0.000 0.782 62 G HN 0.838 nan 8.290 nan 0.000 0.538 63 T N 0.580 115.092 114.554 -0.069 0.000 2.906 63 T HA 0.224 4.574 4.350 -0.000 0.000 0.302 63 T C -0.602 174.067 174.700 -0.052 0.000 1.002 63 T CA -0.755 61.304 62.100 -0.069 0.000 0.988 63 T CB 1.436 70.244 68.868 -0.100 0.000 0.972 63 T HN 0.083 nan 8.240 nan 0.000 0.447 64 N N 2.773 121.441 118.700 -0.054 0.000 2.417 64 N HA -0.022 4.718 4.740 -0.000 0.000 0.272 64 N C 1.395 176.885 175.510 -0.033 0.000 1.304 64 N CA -0.034 52.983 53.050 -0.055 0.000 0.906 64 N CB 0.536 38.968 38.487 -0.090 0.000 1.135 64 N HN 0.553 nan 8.380 nan 0.000 0.483 65 R N 2.284 122.774 120.500 -0.017 0.000 2.153 65 R HA 0.079 4.419 4.340 -0.000 0.000 0.218 65 R C -0.278 176.023 176.300 0.002 0.000 1.072 65 R CA 0.704 56.808 56.100 0.007 0.000 0.990 65 R CB 0.175 30.472 30.300 -0.004 0.000 0.889 65 R HN 0.425 nan 8.270 nan 0.000 0.452 66 E N 2.073 122.259 120.200 -0.024 0.000 3.312 66 E HA 0.234 4.584 4.350 -0.000 0.000 0.215 66 E C -2.349 174.207 176.600 -0.073 0.000 1.160 66 E CA -1.981 54.400 56.400 -0.032 0.000 1.267 66 E CB 1.059 30.741 29.700 -0.031 0.000 1.361 66 E HN 0.226 nan 8.360 nan 0.000 0.433 67 P HA 0.021 nan 4.420 nan 0.000 0.268 67 P C -0.359 176.736 177.300 -0.342 0.000 1.204 67 P CA 0.112 63.006 63.100 -0.344 0.000 0.768 67 P CB 0.967 32.255 31.700 -0.688 0.000 0.842 68 E N 2.788 122.821 120.200 -0.277 0.000 2.136 68 E HA 0.215 4.565 4.350 -0.000 0.000 0.246 68 E C -0.270 176.267 176.600 -0.104 0.000 1.017 68 E CA -0.477 55.845 56.400 -0.131 0.000 0.883 68 E CB -0.269 29.389 29.700 -0.070 0.000 1.199 68 E HN 0.397 nan 8.360 nan 0.000 0.447 69 F N 1.764 121.734 119.950 0.033 0.000 2.595 69 F HA 0.062 4.588 4.527 -0.000 0.000 0.359 69 F C 1.145 176.962 175.800 0.030 0.000 1.147 69 F CA 0.327 58.344 58.000 0.029 0.000 1.341 69 F CB 0.508 39.521 39.000 0.021 0.000 1.104 69 F HN 0.188 nan 8.300 nan 0.000 0.603 70 R N 3.675 124.340 120.500 0.275 0.000 2.531 70 R HA 0.356 4.696 4.340 -0.000 0.000 0.293 70 R C -2.044 174.361 176.300 0.174 0.000 1.124 70 R CA -0.960 55.244 56.100 0.174 0.000 0.945 70 R CB 1.077 31.442 30.300 0.107 0.000 1.195 70 R HN 0.638 nan 8.270 nan 0.000 0.433 71 L N 4.183 125.446 121.223 0.067 0.000 2.288 71 L HA 0.333 4.673 4.340 -0.000 0.000 0.283 71 L C -0.290 176.554 176.870 -0.044 0.000 1.072 71 L CA 0.232 55.048 54.840 -0.040 0.000 0.862 71 L CB 1.039 43.006 42.059 -0.153 0.000 1.245 71 L HN 0.598 nan 8.230 nan 0.000 0.432 72 E N 3.850 124.058 120.200 0.013 0.000 2.070 72 E HA 0.099 4.449 4.350 -0.000 0.000 0.282 72 E C -0.733 175.838 176.600 -0.049 0.000 1.104 72 E CA -0.223 56.191 56.400 0.024 0.000 0.876 72 E CB 0.440 30.224 29.700 0.139 0.000 1.055 72 E HN 0.614 nan 8.360 nan 0.000 0.401 73 E N 2.859 123.027 120.200 -0.054 0.000 2.052 73 E HA 0.017 4.367 4.350 -0.000 0.000 0.283 73 E C 0.743 177.346 176.600 0.004 0.000 1.071 73 E CA -0.029 56.352 56.400 -0.032 0.000 0.851 73 E CB 0.919 30.618 29.700 -0.001 0.000 1.066 73 E HN 0.579 nan 8.360 nan 0.000 0.396 74 T N -0.017 114.541 114.554 0.008 0.000 3.065 74 T HA 0.284 4.634 4.350 -0.000 0.000 0.252 74 T C 0.852 175.560 174.700 0.012 0.000 1.099 74 T CA 0.147 62.253 62.100 0.010 0.000 1.063 74 T CB 0.444 69.315 68.868 0.006 0.000 0.948 74 T HN 0.413 nan 8.240 nan 0.000 0.506 75 G N 0.878 109.689 108.800 0.019 0.000 2.490 75 G HA2 0.481 4.441 3.960 -0.000 0.000 0.308 75 G HA3 0.481 4.441 3.960 -0.000 0.000 0.308 75 G C -2.465 172.447 174.900 0.018 0.000 1.286 75 G CA -0.715 44.393 45.100 0.014 0.000 0.825 75 G HN -0.144 nan 8.290 nan 0.000 0.479 76 P HA 0.124 nan 4.420 nan 0.000 0.217 76 P C 0.959 178.246 177.300 -0.021 0.000 1.150 76 P CA 1.194 64.290 63.100 -0.007 0.000 0.832 76 P CB 0.211 31.900 31.700 -0.019 0.000 0.787 77 C N -1.329 117.956 119.300 -0.024 0.000 3.226 77 C HA 0.395 4.855 4.460 -0.000 0.000 0.258 77 C C 0.462 175.446 174.990 -0.010 0.000 1.688 77 C CA -0.393 58.598 59.018 -0.044 0.000 1.774 77 C CB -1.070 26.620 27.740 -0.083 0.000 3.167 77 C HN 0.199 nan 8.230 nan 0.000 0.509 78 S N 0.531 116.244 115.700 0.022 0.000 2.570 78 S HA 0.947 5.417 4.470 -0.000 0.000 0.286 78 S C -0.830 173.801 174.600 0.051 0.000 1.099 78 S CA -0.152 58.064 58.200 0.026 0.000 0.913 78 S CB 2.371 65.574 63.200 0.004 0.000 1.085 78 S HN 0.865 nan 8.310 nan 0.000 0.480 79 A N 1.342 124.180 122.820 0.030 0.000 2.597 79 A HA 0.751 5.071 4.320 -0.000 0.000 0.292 79 A C -1.737 175.802 177.584 -0.076 0.000 1.057 79 A CA -0.797 51.227 52.037 -0.021 0.000 0.674 79 A CB 0.826 19.799 19.000 -0.046 0.000 1.278 79 A HN 0.880 nan 8.150 nan 0.000 0.416 80 I N 1.132 121.623 120.570 -0.131 0.000 2.466 80 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 80 I C -1.167 174.787 176.117 -0.271 0.000 1.026 80 I CA -0.761 60.405 61.300 -0.222 0.000 1.078 80 I CB 1.924 39.751 38.000 -0.289 0.000 1.249 80 I HN 0.584 nan 8.210 nan 0.000 0.429 81 L N 7.053 128.124 121.223 -0.253 0.000 2.264 81 L HA 0.398 4.738 4.340 -0.000 0.000 0.287 81 L C -0.441 176.333 176.870 -0.161 0.000 1.039 81 L CA -0.048 54.702 54.840 -0.151 0.000 0.829 81 L CB 0.185 42.191 42.059 -0.088 0.000 1.211 81 L HN 0.422 nan 8.230 nan 0.000 0.427 82 H N 4.939 124.030 119.070 0.034 0.000 2.819 82 H HA 0.294 4.850 4.556 -0.000 0.000 0.303 82 H C 0.471 175.852 175.328 0.088 0.000 1.058 82 H CA 0.435 56.501 56.048 0.029 0.000 1.471 82 H CB 1.454 31.221 29.762 0.008 0.000 1.480 82 H HN 0.831 nan 8.280 nan 0.000 0.517 83 A N 2.750 125.645 122.820 0.126 0.000 2.252 83 A HA -0.003 4.317 4.320 -0.000 0.000 0.213 83 A C 0.808 178.282 177.584 -0.184 0.000 1.188 83 A CA 0.321 52.406 52.037 0.080 0.000 0.863 83 A CB 0.249 19.318 19.000 0.116 0.000 0.893 83 A HN 0.783 nan 8.150 nan 0.000 0.495 84 D N 0.130 120.473 120.400 -0.096 0.000 2.772 84 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 84 D C -0.102 176.121 176.300 -0.129 0.000 1.143 84 D CA 1.143 55.066 54.000 -0.128 0.000 0.700 84 D CB -1.864 38.805 40.800 -0.218 0.000 1.076 84 D HN 0.448 nan 8.370 nan 0.000 0.430 85 N N -2.634 116.015 118.700 -0.084 0.000 2.725 85 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 85 N C 0.314 175.770 175.510 -0.090 0.000 1.103 85 N CA 1.196 54.205 53.050 -0.069 0.000 0.707 85 N CB -1.365 37.093 38.487 -0.049 0.000 1.043 85 N HN 0.646 nan 8.380 nan 0.000 0.553 86 A N 0.092 122.834 122.820 -0.131 0.000 2.310 86 A HA 0.652 4.972 4.320 -0.000 0.000 0.260 86 A C 0.893 178.438 177.584 -0.065 0.000 1.112 86 A CA 0.352 52.312 52.037 -0.128 0.000 0.804 86 A CB 0.252 19.119 19.000 -0.222 0.000 1.081 86 A HN 0.489 nan 8.150 nan 0.000 0.499 87 A N -0.253 122.532 122.820 -0.058 0.000 2.488 87 A HA 0.449 4.769 4.320 -0.000 0.000 0.249 87 A C 1.542 179.085 177.584 -0.068 0.000 1.083 87 A CA 0.243 52.225 52.037 -0.092 0.000 0.768 87 A CB -0.464 18.473 19.000 -0.104 0.000 1.017 87 A HN 1.673 nan 8.150 nan 0.000 0.496 88 G N 1.215 109.967 108.800 -0.080 0.000 2.469 88 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 88 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 88 G C 1.203 176.078 174.900 -0.042 0.000 1.150 88 G CA 1.401 46.463 45.100 -0.064 0.000 0.763 88 G HN 0.758 nan 8.290 nan 0.000 0.561 89 Q N -0.057 119.749 119.800 0.010 0.000 2.124 89 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 89 Q C 2.803 178.842 176.000 0.065 0.000 0.977 89 Q CA 1.071 56.952 55.803 0.129 0.000 0.850 89 Q CB -0.537 28.234 28.738 0.055 0.000 0.901 89 Q HN 0.398 nan 8.270 nan 0.000 0.429 90 V N 0.496 120.392 119.914 -0.030 0.000 2.244 90 V HA -0.250 3.870 4.120 -0.000 0.000 0.244 90 V C 2.147 178.170 176.094 -0.118 0.000 1.042 90 V CA 1.736 63.979 62.300 -0.095 0.000 1.006 90 V CB -1.217 30.466 31.823 -0.234 0.000 0.641 90 V HN 0.430 nan 8.190 nan 0.000 0.446 91 A N 0.231 123.023 122.820 -0.046 0.000 1.865 91 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 91 A C 2.432 179.920 177.584 -0.160 0.000 1.191 91 A CA 2.561 54.575 52.037 -0.039 0.000 0.623 91 A CB -1.082 17.960 19.000 0.070 0.000 0.826 91 A HN 0.607 nan 8.150 nan 0.000 0.444 92 A N -0.547 122.105 122.820 -0.279 0.000 1.940 92 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 92 A C 1.612 178.996 177.584 -0.333 0.000 1.176 92 A CA 1.746 53.482 52.037 -0.500 0.000 0.631 92 A CB -0.404 17.803 19.000 -1.322 0.000 0.814 92 A HN 0.597 nan 8.150 nan 0.000 0.446 98 H N 0.926 119.993 119.070 -0.006 0.000 2.387 98 H HA 0.075 4.631 4.556 -0.000 0.000 0.299 98 H C 1.691 177.021 175.328 0.003 0.000 1.090 98 H CA 2.401 58.446 56.048 -0.005 0.000 1.332 98 H CB 0.062 29.816 29.762 -0.014 0.000 1.386 98 H HN 0.228 nan 8.280 nan 0.000 0.516 99 A N 0.560 123.356 122.820 -0.039 0.000 1.873 99 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 99 A C 2.566 180.098 177.584 -0.087 0.000 1.186 99 A CA 1.561 53.561 52.037 -0.061 0.000 0.616 99 A CB -0.829 18.192 19.000 0.036 0.000 0.823 99 A HN 0.495 nan 8.150 nan 0.000 0.442 100 I N -0.113 120.446 120.570 -0.017 0.000 2.208 100 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 100 I C 2.635 178.799 176.117 0.079 0.000 1.097 100 I CA 1.814 63.169 61.300 0.091 0.000 1.363 100 I CB -0.189 37.855 38.000 0.074 0.000 1.051 100 I HN 0.349 nan 8.210 nan 0.000 0.413 101 K N 0.915 121.291 120.400 -0.040 0.000 2.057 101 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 101 K C 1.944 178.467 176.600 -0.128 0.000 1.050 101 K CA 2.143 58.393 56.287 -0.061 0.000 0.935 101 K CB -0.467 31.975 32.500 -0.096 0.000 0.715 101 K HN 0.241 nan 8.250 nan 0.000 0.439 102 T N 1.341 115.737 114.554 -0.264 0.000 2.708 102 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 102 T C 2.009 176.570 174.700 -0.232 0.000 1.037 102 T CA 1.729 63.676 62.100 -0.256 0.000 1.146 102 T CB -0.387 68.294 68.868 -0.312 0.000 0.865 102 T HN 0.417 nan 8.240 nan 0.000 0.435 103 A N 1.054 123.712 122.820 -0.270 0.000 2.015 103 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 103 A C 2.348 179.628 177.584 -0.506 0.000 1.163 103 A CA 1.098 52.868 52.037 -0.444 0.000 0.646 103 A CB -0.542 18.151 19.000 -0.512 0.000 0.806 103 A HN 0.378 nan 8.150 nan 0.000 0.448 104 Q N -1.062 118.595 119.800 -0.237 0.000 2.079 104 Q HA -0.229 4.111 4.340 -0.000 0.000 0.200 104 Q C 2.270 178.307 176.000 0.063 0.000 0.974 104 Q CA 2.050 57.862 55.803 0.016 0.000 0.840 104 Q CB -0.073 28.795 28.738 0.217 0.000 0.898 104 Q HN 0.775 nan 8.270 nan 0.000 0.430 105 Q N 0.262 120.063 119.800 0.002 0.000 2.089 105 Q HA -0.014 4.326 4.340 -0.000 0.000 0.195 105 Q C 0.748 176.797 176.000 0.081 0.000 0.963 105 Q CA 1.292 57.129 55.803 0.056 0.000 0.834 105 Q CB 0.232 28.974 28.738 0.008 0.000 0.906 105 Q HN 0.210 nan 8.270 nan 0.000 0.452 106 N N -0.912 117.695 118.700 -0.155 0.000 2.214 106 N HA 0.231 4.971 4.740 -0.000 0.000 0.214 106 N C 0.406 175.340 175.510 -0.960 0.000 1.132 106 N CA 0.720 53.577 53.050 -0.322 0.000 0.856 106 N CB 1.110 39.477 38.487 -0.200 0.000 1.020 106 N HN 0.405 nan 8.380 nan 0.000 0.509 107 G N -0.213 107.619 108.800 -1.613 0.000 2.412 107 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 107 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 107 G C 0.016 174.444 174.900 -0.788 0.000 1.038 107 G CA 0.755 44.662 45.100 -1.987 0.000 0.628 107 G HN 0.273 nan 8.290 nan 0.000 0.531 108 V N 0.125 119.716 119.914 -0.539 0.000 2.971 108 V HA 0.864 4.984 4.120 -0.000 0.000 0.309 108 V C -0.286 175.676 176.094 -0.220 0.000 1.130 108 V CA -0.026 62.106 62.300 -0.281 0.000 0.964 108 V CB 1.997 33.726 31.823 -0.157 0.000 1.029 108 V HN 1.697 nan 8.190 nan 0.000 0.427 109 A N 3.482 126.212 122.820 -0.150 0.000 2.488 109 A HA 0.850 5.170 4.320 -0.000 0.000 0.295 109 A C -1.680 175.884 177.584 -0.034 0.000 1.045 109 A CA -0.459 51.521 52.037 -0.094 0.000 0.703 109 A CB 2.041 20.974 19.000 -0.112 0.000 1.271 109 A HN 0.754 nan 8.150 nan 0.000 0.400 110 V N 3.002 122.911 119.914 -0.009 0.000 2.376 110 V HA 0.598 4.718 4.120 -0.000 0.000 0.287 110 V C -0.343 175.764 176.094 0.021 0.000 1.015 110 V CA -0.490 61.815 62.300 0.008 0.000 0.834 110 V CB 1.356 33.175 31.823 -0.006 0.000 1.001 110 V HN 1.215 nan 8.190 nan 0.000 0.428 111 V N 1.916 121.850 119.914 0.034 0.000 2.531 111 V HA 0.988 5.108 4.120 -0.000 0.000 0.301 111 V C 0.339 176.380 176.094 -0.088 0.000 1.034 111 V CA -0.488 61.820 62.300 0.014 0.000 0.865 111 V CB 1.518 33.403 31.823 0.103 0.000 0.995 111 V HN 0.802 nan 8.190 nan 0.000 0.424 112 G N 4.718 113.445 108.800 -0.122 0.000 2.367 112 G HA2 0.654 4.614 3.960 -0.000 0.000 0.314 112 G HA3 0.654 4.614 3.960 -0.000 0.000 0.314 112 G C -0.577 174.191 174.900 -0.220 0.000 1.130 112 G CA -0.714 44.277 45.100 -0.182 0.000 0.864 112 G HN 0.675 nan 8.290 nan 0.000 0.486 113 I N 1.590 122.006 120.570 -0.256 0.000 2.328 113 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 113 I C 0.306 176.321 176.117 -0.170 0.000 1.012 113 I CA -0.628 60.540 61.300 -0.220 0.000 1.195 113 I CB 0.991 38.833 38.000 -0.263 0.000 1.350 113 I HN 0.301 nan 8.210 nan 0.000 0.464 114 S N 7.697 123.297 115.700 -0.166 0.000 2.410 114 S HA 0.572 5.042 4.470 -0.000 0.000 0.304 114 S C 0.046 174.620 174.600 -0.042 0.000 1.095 114 S CA -0.229 57.900 58.200 -0.120 0.000 1.089 114 S CB 0.183 63.257 63.200 -0.209 0.000 0.968 114 S HN 0.679 nan 8.310 nan 0.000 0.480 118 H N 0.804 119.869 119.070 -0.009 0.000 3.004 118 H HA 0.242 4.798 4.556 -0.000 0.000 0.316 118 H C 1.311 176.661 175.328 0.037 0.000 1.014 118 H CA 1.107 57.180 56.048 0.042 0.000 1.454 118 H CB 1.104 30.946 29.762 0.135 0.000 1.472 118 H HN 0.484 nan 8.280 nan 0.000 0.571 119 S N 3.231 118.798 115.700 -0.223 0.000 2.597 119 S HA 0.241 4.711 4.470 -0.000 0.000 0.224 119 S C 1.119 175.764 174.600 0.076 0.000 0.955 119 S CA 0.133 58.318 58.200 -0.025 0.000 0.933 119 S CB 0.129 63.334 63.200 0.008 0.000 0.788 119 S HN 1.076 nan 8.310 nan 0.000 0.488 120 G N 1.632 110.330 108.800 -0.170 0.000 2.598 120 G HA2 0.020 3.980 3.960 -0.000 0.000 0.244 120 G HA3 0.020 3.980 3.960 -0.000 0.000 0.244 120 G C 0.157 175.234 174.900 0.295 0.000 1.302 120 G CA -0.381 44.824 45.100 0.175 0.000 0.903 120 G HN 1.567 nan 8.290 nan 0.000 0.575 121 A N -0.333 122.671 122.820 0.306 0.000 2.513 121 A HA 0.429 4.749 4.320 -0.000 0.000 0.274 121 A C 1.629 179.270 177.584 0.095 0.000 1.115 121 A CA 0.870 52.995 52.037 0.148 0.000 0.792 121 A CB -0.207 18.927 19.000 0.223 0.000 1.053 121 A HN 1.637 nan 8.150 nan 0.000 0.515 122 I N 2.983 123.631 120.570 0.131 0.000 2.614 122 I HA -0.207 3.963 4.170 -0.000 0.000 0.258 122 I C 2.263 178.453 176.117 0.121 0.000 1.189 122 I CA 1.677 63.121 61.300 0.240 0.000 1.462 122 I CB 0.079 38.215 38.000 0.227 0.000 1.092 122 I HN 0.780 nan 8.210 nan 0.000 0.442 123 S N -0.053 115.681 115.700 0.056 0.000 2.442 123 S HA -0.292 4.178 4.470 -0.000 0.000 0.236 123 S C 1.969 176.485 174.600 -0.140 0.000 1.007 123 S CA 0.975 59.198 58.200 0.039 0.000 0.965 123 S CB -0.935 62.342 63.200 0.130 0.000 0.773 123 S HN 0.701 nan 8.310 nan 0.000 0.504 124 Y N 2.146 122.086 120.300 -0.600 0.000 2.128 124 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 124 Y C 1.682 177.063 175.900 -0.864 0.000 1.154 124 Y CA 1.669 59.019 58.100 -1.251 0.000 1.149 124 Y CB -0.618 36.905 38.460 -1.561 0.000 0.976 124 Y HN 0.271 nan 8.280 nan 0.000 0.505 125 F N -0.413 119.452 119.950 -0.141 0.000 2.186 125 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 125 F C 2.493 178.106 175.800 -0.312 0.000 1.090 125 F CA 1.391 59.252 58.000 -0.232 0.000 1.307 125 F CB -1.019 37.874 39.000 -0.177 0.000 1.019 125 F HN 0.052 nan 8.300 nan 0.000 0.489 126 V N -1.899 117.950 119.914 -0.109 0.000 2.667 126 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 126 V C 1.921 177.902 176.094 -0.187 0.000 1.065 126 V CA 1.404 63.630 62.300 -0.123 0.000 1.083 126 V CB -0.868 30.917 31.823 -0.064 0.000 0.692 126 V HN 0.391 nan 8.190 nan 0.000 0.468 127 Q N 0.060 119.706 119.800 -0.258 0.000 2.167 127 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 127 Q C 2.450 178.265 176.000 -0.308 0.000 0.970 127 Q CA 1.937 57.584 55.803 -0.260 0.000 0.855 127 Q CB -0.150 28.421 28.738 -0.279 0.000 0.911 127 Q HN 0.767 nan 8.270 nan 0.000 0.438 128 Q N -0.180 119.381 119.800 -0.398 0.000 2.061 128 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 128 Q C 2.050 177.925 176.000 -0.209 0.000 0.984 128 Q CA 1.495 57.109 55.803 -0.315 0.000 0.846 128 Q CB -0.191 28.395 28.738 -0.253 0.000 0.902 128 Q HN 0.352 nan 8.270 nan 0.000 0.421 129 A N 0.862 123.580 122.820 -0.170 0.000 1.933 129 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 129 A C 2.238 179.741 177.584 -0.136 0.000 1.175 129 A CA 1.559 53.535 52.037 -0.103 0.000 0.628 129 A CB -0.635 18.330 19.000 -0.058 0.000 0.814 129 A HN 0.401 nan 8.150 nan 0.000 0.444 130 A N -0.624 122.105 122.820 -0.152 0.000 1.968 130 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 130 A C 2.199 179.687 177.584 -0.161 0.000 1.169 130 A CA 1.146 53.099 52.037 -0.139 0.000 0.638 130 A CB -0.368 18.562 19.000 -0.117 0.000 0.812 130 A HN 0.511 nan 8.150 nan 0.000 0.446 131 R N -0.510 119.885 120.500 -0.176 0.000 2.092 131 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 131 R C 2.081 178.244 176.300 -0.228 0.000 1.119 131 R CA 1.095 57.094 56.100 -0.168 0.000 0.970 131 R CB -0.314 29.891 30.300 -0.159 0.000 0.864 131 R HN 0.467 nan 8.270 nan 0.000 0.440 132 A N -0.043 122.589 122.820 -0.313 0.000 2.235 132 A HA 0.159 4.479 4.320 -0.000 0.000 0.208 132 A C 1.256 178.355 177.584 -0.809 0.000 1.172 132 A CA 0.841 52.571 52.037 -0.512 0.000 0.786 132 A CB -0.189 18.481 19.000 -0.550 0.000 0.804 132 A HN 0.477 nan 8.150 nan 0.000 0.479 133 G N -2.009 106.489 108.800 -0.504 0.000 2.136 133 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 133 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 133 G C -0.004 174.779 174.900 -0.195 0.000 0.989 133 G CA 0.305 45.180 45.100 -0.374 0.000 0.682 133 G HN 0.463 nan 8.290 nan 0.000 0.522 134 F N -1.000 118.867 119.950 -0.138 0.000 2.594 134 F HA 0.712 5.239 4.527 -0.000 0.000 0.335 134 F C 0.905 176.585 175.800 -0.199 0.000 1.058 134 F CA -1.665 56.231 58.000 -0.173 0.000 0.981 134 F CB 1.406 40.324 39.000 -0.136 0.000 1.289 134 F HN -0.124 nan 8.300 nan 0.000 0.490 135 I N 0.813 121.387 120.570 0.006 0.000 2.428 135 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 135 I C 0.225 176.268 176.117 -0.124 0.000 1.019 135 I CA -0.018 61.206 61.300 -0.127 0.000 1.351 135 I CB 1.216 39.155 38.000 -0.102 0.000 1.412 135 I HN 0.591 nan 8.210 nan 0.000 0.513 136 G N 7.009 115.665 108.800 -0.241 0.000 2.590 136 G HA2 0.755 4.715 3.960 -0.000 0.000 0.310 136 G HA3 0.755 4.715 3.960 -0.000 0.000 0.310 136 G C -1.062 173.768 174.900 -0.118 0.000 1.347 136 G CA -0.359 44.651 45.100 -0.150 0.000 0.963 136 G HN 0.454 nan 8.290 nan 0.000 0.494 137 I N 1.342 121.928 120.570 0.027 0.000 2.499 137 I HA 0.557 4.727 4.170 -0.000 0.000 0.288 137 I C -0.074 176.137 176.117 0.156 0.000 1.048 137 I CA -0.559 60.828 61.300 0.144 0.000 1.062 137 I CB 2.321 40.435 38.000 0.190 0.000 1.238 137 I HN 0.531 nan 8.210 nan 0.000 0.426 141 Q N 1.195 121.005 119.800 0.017 0.000 2.407 141 Q HA 0.687 5.027 4.340 -0.000 0.000 0.214 141 Q C 0.129 176.156 176.000 0.046 0.000 1.043 141 Q CA 0.102 55.930 55.803 0.041 0.000 0.983 141 Q CB 1.082 29.847 28.738 0.046 0.000 1.211 141 Q HN 0.926 nan 8.270 nan 0.000 0.564 142 S N -0.569 115.161 115.700 0.049 0.000 2.588 142 S HA 0.104 4.574 4.470 -0.000 0.000 0.269 142 S C -1.777 172.819 174.600 -0.006 0.000 1.157 142 S CA -0.892 57.332 58.200 0.040 0.000 0.824 142 S CB 1.409 64.646 63.200 0.062 0.000 1.126 142 S HN 0.635 nan 8.310 nan 0.000 0.464 143 D N 2.727 123.095 120.400 -0.054 0.000 2.554 143 D HA 0.206 4.846 4.640 -0.000 0.000 0.251 143 D C -1.891 174.332 176.300 -0.129 0.000 1.213 143 D CA -0.276 53.648 54.000 -0.127 0.000 0.900 143 D CB 0.349 41.021 40.800 -0.214 0.000 1.135 143 D HN 0.239 nan 8.370 nan 0.000 0.522 147 V N 1.641 121.615 119.914 0.100 0.000 2.686 147 V HA 0.712 4.832 4.120 -0.000 0.000 0.295 147 V C -2.014 174.103 176.094 0.038 0.000 1.057 147 V CA -1.606 60.737 62.300 0.072 0.000 1.012 147 V CB 0.955 32.808 31.823 0.049 0.000 1.006 147 V HN 0.729 nan 8.190 nan 0.000 0.477 148 P HA 0.194 nan 4.420 nan 0.000 0.274 148 P C -0.487 176.537 177.300 -0.461 0.000 1.256 148 P CA -0.470 62.405 63.100 -0.376 0.000 0.795 148 P CB 0.383 31.859 31.700 -0.373 0.000 1.038 149 F N 1.043 120.415 119.950 -0.963 0.000 2.602 149 F HA 0.294 4.821 4.527 -0.000 0.000 0.385 149 F C 1.468 177.117 175.800 -0.252 0.000 1.063 149 F CA 1.459 59.209 58.000 -0.417 0.000 1.233 149 F CB -0.821 38.019 39.000 -0.266 0.000 1.067 149 F HN 0.691 nan 8.300 nan 0.000 0.564 150 G N 3.664 111.907 108.800 -0.928 0.000 2.155 150 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.257 150 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.257 150 G C 0.412 175.120 174.900 -0.319 0.000 0.983 150 G CA 0.140 44.843 45.100 -0.662 0.000 0.676 150 G HN 1.314 nan 8.290 nan 0.000 0.528 151 G N -2.031 106.623 108.800 -0.244 0.000 2.491 151 G HA2 0.776 4.736 3.960 -0.000 0.000 0.327 151 G HA3 0.776 4.736 3.960 -0.000 0.000 0.327 151 G C 0.570 175.433 174.900 -0.062 0.000 1.189 151 G CA 0.314 45.335 45.100 -0.133 0.000 0.956 151 G HN 1.334 nan 8.290 nan 0.000 0.491 152 A N -0.662 122.148 122.820 -0.017 0.000 2.551 152 A HA 0.433 4.752 4.320 -0.000 0.000 0.252 152 A C 0.541 178.182 177.584 0.094 0.000 1.199 152 A CA 0.000 52.055 52.037 0.030 0.000 0.972 152 A CB 0.273 19.274 19.000 0.000 0.000 1.153 152 A HN 0.602 nan 8.150 nan 0.000 0.559 153 E N 0.331 120.583 120.200 0.085 0.000 2.263 153 E HA 0.580 4.930 4.350 -0.000 0.000 0.264 153 E C -0.566 176.103 176.600 0.115 0.000 0.923 153 E CA -1.038 55.442 56.400 0.134 0.000 0.802 153 E CB 1.748 31.501 29.700 0.088 0.000 1.228 153 E HN 0.440 nan 8.360 nan 0.000 0.417 154 I N -1.409 119.220 120.570 0.099 0.000 2.662 154 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 154 I C -0.357 175.810 176.117 0.084 0.000 1.046 154 I CA -0.221 61.106 61.300 0.046 0.000 1.361 154 I CB 0.483 38.448 38.000 -0.059 0.000 1.429 154 I HN 0.653 nan 8.210 nan 0.000 0.558 155 Y N 3.109 123.357 120.300 -0.086 0.000 3.141 155 Y HA 0.367 4.917 4.550 -0.000 0.000 0.143 155 Y C -0.048 175.727 175.900 -0.210 0.000 0.894 155 Y CA -0.290 57.684 58.100 -0.210 0.000 1.894 155 Y CB 0.024 38.286 38.460 -0.329 0.000 1.324 155 Y HN 0.493 nan 8.280 nan 0.000 0.280 156 Y N 0.766 121.190 120.300 0.206 0.000 2.281 156 Y HA 0.441 4.991 4.550 -0.000 0.000 0.337 156 Y C 1.072 176.994 175.900 0.036 0.000 1.304 156 Y CA 0.007 58.168 58.100 0.101 0.000 1.465 156 Y CB 0.162 38.754 38.460 0.221 0.000 1.350 156 Y HN 0.260 nan 8.280 nan 0.000 0.575 157 G N -0.877 108.061 108.800 0.230 0.000 2.642 157 G HA2 0.293 4.253 3.960 -0.000 0.000 0.291 157 G HA3 0.293 4.253 3.960 -0.000 0.000 0.291 157 G C 0.464 175.438 174.900 0.123 0.000 1.345 157 G CA -0.274 44.890 45.100 0.106 0.000 1.043 157 G HN 0.645 nan 8.290 nan 0.000 0.528 158 T N -1.406 113.198 114.554 0.083 0.000 3.227 158 T HA -0.029 4.321 4.350 -0.000 0.000 0.257 158 T C 0.605 175.346 174.700 0.068 0.000 1.162 158 T CA -0.034 62.115 62.100 0.082 0.000 1.051 158 T CB -0.625 68.290 68.868 0.078 0.000 0.953 158 T HN 0.377 nan 8.240 nan 0.000 0.535 159 N N 3.594 122.334 118.700 0.067 0.000 1.982 159 N HA -0.086 4.654 4.740 -0.000 0.000 0.354 159 N C -2.461 173.068 175.510 0.032 0.000 1.170 159 N CA 0.510 53.587 53.050 0.045 0.000 0.800 159 N CB 0.027 38.526 38.487 0.020 0.000 1.027 159 N HN 0.461 nan 8.380 nan 0.000 0.549 160 P HA 0.344 nan 4.420 nan 0.000 0.279 160 P C -0.566 176.744 177.300 0.016 0.000 1.252 160 P CA -0.676 62.434 63.100 0.018 0.000 0.811 160 P CB 1.290 33.007 31.700 0.029 0.000 1.035 161 L N 1.110 122.328 121.223 -0.009 0.000 2.431 161 L HA 0.810 5.150 4.340 -0.000 0.000 0.266 161 L C -1.504 175.354 176.870 -0.020 0.000 0.978 161 L CA -0.731 54.118 54.840 0.014 0.000 0.822 161 L CB 1.682 43.756 42.059 0.026 0.000 1.310 161 L HN 0.599 nan 8.230 nan 0.000 0.409 162 A N 3.881 126.742 122.820 0.069 0.000 2.539 162 A HA 0.881 5.201 4.320 -0.000 0.000 0.296 162 A C -1.879 175.857 177.584 0.254 0.000 1.073 162 A CA -0.444 51.647 52.037 0.090 0.000 0.700 162 A CB 1.358 20.398 19.000 0.067 0.000 1.296 162 A HN 0.836 nan 8.150 nan 0.000 0.405 163 F N 0.489 120.498 119.950 0.098 0.000 2.628 163 F HA 0.748 5.275 4.527 -0.000 0.000 0.309 163 F C -0.517 175.366 175.800 0.139 0.000 1.108 163 F CA 0.211 58.295 58.000 0.140 0.000 0.971 163 F CB 1.793 40.930 39.000 0.228 0.000 1.279 163 F HN 1.199 nan 8.300 nan 0.000 0.441 164 A N 3.306 125.719 122.820 -0.678 0.000 2.594 164 A HA 0.979 5.299 4.320 -0.000 0.000 0.295 164 A C -1.941 175.283 177.584 -0.600 0.000 1.071 164 A CA -0.202 51.582 52.037 -0.422 0.000 0.685 164 A CB 1.409 20.318 19.000 -0.153 0.000 1.285 164 A HN 1.843 nan 8.150 nan 0.000 0.405 165 A N 1.890 124.556 122.820 -0.257 0.000 2.549 165 A HA 0.930 5.250 4.320 -0.000 0.000 0.297 165 A C -3.209 174.409 177.584 0.057 0.000 1.061 165 A CA -1.605 50.394 52.037 -0.064 0.000 0.690 165 A CB 1.722 20.800 19.000 0.130 0.000 1.287 165 A HN 0.592 nan 8.150 nan 0.000 0.402 166 P HA 0.338 nan 4.420 nan 0.000 0.276 166 P C 0.284 177.666 177.300 0.137 0.000 1.235 166 P CA 0.472 63.624 63.100 0.087 0.000 0.772 166 P CB 1.534 33.262 31.700 0.047 0.000 0.871 167 G N 2.915 111.743 108.800 0.048 0.000 2.702 167 G HA2 0.267 4.226 3.960 -0.000 0.000 0.254 167 G HA3 0.267 4.226 3.960 -0.000 0.000 0.254 167 G C -0.497 174.417 174.900 0.022 0.000 1.380 167 G CA -0.621 44.491 45.100 0.019 0.000 1.042 167 G HN 0.463 nan 8.290 nan 0.000 0.557 168 E N -0.546 119.655 120.200 0.003 0.000 2.373 168 E HA 0.396 4.746 4.350 -0.000 0.000 0.263 168 E C 1.141 177.740 176.600 -0.002 0.000 1.073 168 E CA 0.604 57.005 56.400 0.003 0.000 0.894 168 E CB 0.818 30.516 29.700 -0.003 0.000 1.008 168 E HN 0.869 nan 8.360 nan 0.000 0.420 169 G N 2.883 111.680 108.800 -0.005 0.000 2.614 169 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.303 169 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.303 169 G C 0.309 175.202 174.900 -0.012 0.000 1.270 169 G CA 0.462 45.557 45.100 -0.009 0.000 0.988 169 G HN 0.729 nan 8.290 nan 0.000 0.551 170 D N 1.725 122.120 120.400 -0.009 0.000 2.363 170 D HA 0.082 4.722 4.640 -0.000 0.000 0.226 170 D C 1.147 177.444 176.300 -0.004 0.000 1.020 170 D CA 0.585 54.578 54.000 -0.011 0.000 0.892 170 D CB -0.014 40.782 40.800 -0.006 0.000 0.900 170 D HN 0.613 nan 8.370 nan 0.000 0.531 171 E N 0.500 120.700 120.200 0.000 0.000 2.481 171 E HA 0.149 4.499 4.350 -0.000 0.000 0.263 171 E C -0.054 176.544 176.600 -0.003 0.000 0.992 171 E CA 0.562 56.964 56.400 0.003 0.000 0.938 171 E CB 0.785 30.479 29.700 -0.010 0.000 0.933 171 E HN 0.115 nan 8.360 nan 0.000 0.453 172 I N 3.436 124.010 120.570 0.007 0.000 2.656 172 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 172 I C -1.349 174.780 176.117 0.020 0.000 1.144 172 I CA -0.975 60.330 61.300 0.007 0.000 1.038 172 I CB 1.655 39.661 38.000 0.010 0.000 1.244 172 I HN 0.290 nan 8.210 nan 0.000 0.420 173 L N 5.801 127.032 121.223 0.014 0.000 2.262 173 L HA 0.524 4.864 4.340 -0.000 0.000 0.288 173 L C -0.422 176.540 176.870 0.153 0.000 1.035 173 L CA 0.252 55.122 54.840 0.050 0.000 0.820 173 L CB 0.994 43.055 42.059 0.004 0.000 1.204 173 L HN 0.514 nan 8.230 nan 0.000 0.424 174 T N 5.857 120.541 114.554 0.218 0.000 2.770 174 T HA 0.462 4.812 4.350 -0.000 0.000 0.283 174 T C -1.047 173.873 174.700 0.366 0.000 0.988 174 T CA -0.140 62.104 62.100 0.240 0.000 0.957 174 T CB 0.646 69.617 68.868 0.171 0.000 0.930 174 T HN 0.318 nan 8.240 nan 0.000 0.443 175 F N 4.059 124.148 119.950 0.232 0.000 2.529 175 F HA 0.627 5.154 4.527 -0.000 0.000 0.320 175 F C -0.636 175.262 175.800 0.165 0.000 1.118 175 F CA -1.338 56.781 58.000 0.199 0.000 0.915 175 F CB 1.466 40.599 39.000 0.222 0.000 1.161 175 F HN 0.745 nan 8.300 nan 0.000 0.445 179 T N -1.199 113.370 114.554 0.026 0.000 3.129 179 T HA 0.288 4.638 4.350 -0.000 0.000 0.251 179 T C 0.874 175.614 174.700 0.066 0.000 1.117 179 T CA 1.176 63.303 62.100 0.045 0.000 1.034 179 T CB -0.862 68.031 68.868 0.042 0.000 0.968 179 T HN 1.560 nan 8.240 nan 0.000 0.526 180 T N -1.127 113.460 114.554 0.055 0.000 2.944 180 T HA 0.536 4.886 4.350 -0.000 0.000 0.284 180 T C 1.454 176.168 174.700 0.023 0.000 1.010 180 T CA -0.688 61.449 62.100 0.061 0.000 1.025 180 T CB 1.632 70.537 68.868 0.062 0.000 1.079 180 T HN -0.124 nan 8.240 nan 0.000 0.516 181 V N 0.063 119.996 119.914 0.031 0.000 2.332 181 V HA -0.028 4.092 4.120 -0.000 0.000 0.248 181 V C 1.058 177.064 176.094 -0.147 0.000 1.055 181 V CA 1.660 63.963 62.300 0.006 0.000 1.038 181 V CB -1.045 30.836 31.823 0.097 0.000 0.651 181 V HN 0.918 nan 8.190 nan 0.000 0.450 182 Q N -2.223 117.414 119.800 -0.272 0.000 2.462 182 Q HA 0.708 5.048 4.340 -0.000 0.000 0.285 182 Q C -0.743 175.086 176.000 -0.285 0.000 1.035 182 Q CA 0.036 55.546 55.803 -0.488 0.000 0.799 182 Q CB 1.968 29.937 28.738 -1.282 0.000 1.452 182 Q HN 0.346 nan 8.270 nan 0.000 0.404 183 A N 1.948 124.622 122.820 -0.244 0.000 2.332 183 A HA 0.159 4.479 4.320 -0.000 0.000 0.258 183 A C 0.472 178.027 177.584 -0.048 0.000 1.087 183 A CA -0.230 51.762 52.037 -0.075 0.000 0.802 183 A CB -0.013 18.969 19.000 -0.030 0.000 1.042 183 A HN 0.974 nan 8.150 nan 0.000 0.489 184 W N 2.142 123.390 121.300 -0.086 0.000 2.363 184 W HA -0.145 4.515 4.660 -0.000 0.000 0.296 184 W C 1.623 178.108 176.519 -0.056 0.000 1.212 184 W CA 1.909 59.216 57.345 -0.065 0.000 1.260 184 W CB -0.388 29.040 29.460 -0.054 0.000 1.131 184 W HN 0.853 nan 8.180 nan 0.000 0.530 185 G N 1.467 110.280 108.800 0.021 0.000 2.469 185 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 185 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 185 G C 1.508 176.321 174.900 -0.144 0.000 1.150 185 G CA 1.182 46.259 45.100 -0.039 0.000 0.763 185 G HN 0.100 nan 8.290 nan 0.000 0.561 186 K N 0.357 120.645 120.400 -0.187 0.000 2.211 186 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 186 K C 2.452 178.972 176.600 -0.134 0.000 1.050 186 K CA 0.382 56.551 56.287 -0.195 0.000 0.945 186 K CB -0.861 31.381 32.500 -0.430 0.000 0.732 186 K HN 0.328 nan 8.250 nan 0.000 0.451 187 V N 1.556 121.289 119.914 -0.302 0.000 2.548 187 V HA -0.144 3.976 4.120 -0.000 0.000 0.249 187 V C 2.251 178.104 176.094 -0.403 0.000 1.055 187 V CA 1.088 63.179 62.300 -0.350 0.000 1.065 187 V CB -0.381 30.975 31.823 -0.778 0.000 0.681 187 V HN 0.151 nan 8.190 nan 0.000 0.462 188 L N -0.465 120.502 121.223 -0.427 0.000 2.056 188 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 188 L C 2.317 179.093 176.870 -0.157 0.000 1.078 188 L CA 1.468 56.139 54.840 -0.283 0.000 0.749 188 L CB -0.869 41.089 42.059 -0.169 0.000 0.901 188 L HN 0.295 nan 8.230 nan 0.000 0.433 189 D N 0.944 121.286 120.400 -0.097 0.000 2.120 189 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 189 D C 2.240 178.523 176.300 -0.028 0.000 0.994 189 D CA 1.844 55.824 54.000 -0.033 0.000 0.838 189 D CB -0.403 40.399 40.800 0.004 0.000 0.976 189 D HN 0.286 nan 8.370 nan 0.000 0.447 190 A N 0.301 123.114 122.820 -0.011 0.000 2.032 190 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 190 A C 2.150 179.695 177.584 -0.064 0.000 1.165 190 A CA 1.820 53.850 52.037 -0.012 0.000 0.645 190 A CB -0.533 18.473 19.000 0.010 0.000 0.807 190 A HN 0.130 nan 8.150 nan 0.000 0.453 191 R N -0.668 119.717 120.500 -0.192 0.000 2.062 191 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 191 R C 1.838 178.065 176.300 -0.121 0.000 1.128 191 R CA 1.375 57.218 56.100 -0.428 0.000 0.960 191 R CB -0.298 29.611 30.300 -0.652 0.000 0.855 191 R HN 0.404 nan 8.270 nan 0.000 0.432 192 S N 0.480 116.147 115.700 -0.055 0.000 2.723 192 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 192 S C 0.205 174.851 174.600 0.076 0.000 0.967 192 S CA 0.523 58.751 58.200 0.046 0.000 0.958 192 S CB -0.110 63.099 63.200 0.016 0.000 0.778 192 S HN 0.383 nan 8.310 nan 0.000 0.537 193 R N -0.186 120.366 120.500 0.087 0.000 2.470 193 R HA 0.260 4.600 4.340 -0.000 0.000 0.354 193 R C -0.267 176.092 176.300 0.097 0.000 1.058 193 R CA -0.534 55.614 56.100 0.080 0.000 1.183 193 R CB -1.229 29.098 30.300 0.045 0.000 1.398 193 R HN 0.084 nan 8.270 nan 0.000 0.679 197 I N -2.231 118.180 120.570 -0.266 0.000 3.002 197 I HA 0.798 4.968 4.170 -0.000 0.000 0.310 197 I C -3.159 172.590 176.117 -0.614 0.000 1.087 197 I CA -3.136 57.830 61.300 -0.557 0.000 1.017 197 I CB 1.838 39.452 38.000 -0.644 0.000 1.226 197 I HN 0.365 nan 8.210 nan 0.000 0.443 198 P HA 0.048 nan 4.420 nan 0.000 0.264 198 P C -0.344 176.666 177.300 -0.484 0.000 1.193 198 P CA 0.069 62.763 63.100 -0.677 0.000 0.763 198 P CB 0.352 31.584 31.700 -0.779 0.000 0.810 199 D N 1.288 121.555 120.400 -0.220 0.000 2.348 199 D HA -0.082 4.558 4.640 -0.000 0.000 0.248 199 D C 0.640 176.940 176.300 -0.001 0.000 1.142 199 D CA 0.547 54.493 54.000 -0.091 0.000 0.904 199 D CB -0.741 40.029 40.800 -0.051 0.000 0.901 199 D HN 0.366 nan 8.370 nan 0.000 0.523 200 T N -5.298 109.271 114.554 0.025 0.000 3.001 200 T HA 0.056 4.406 4.350 -0.000 0.000 0.251 200 T C 1.288 176.190 174.700 0.337 0.000 1.040 200 T CA -0.400 61.803 62.100 0.171 0.000 0.985 200 T CB -0.326 68.658 68.868 0.192 0.000 1.011 200 T HN 0.021 nan 8.240 nan 0.000 0.509 201 W N 2.896 124.214 121.300 0.029 0.000 2.444 201 W HA 0.683 5.343 4.660 -0.000 0.000 0.308 201 W C 1.269 177.813 176.519 0.043 0.000 1.183 201 W CA -0.293 57.069 57.345 0.027 0.000 1.340 201 W CB -0.860 28.595 29.460 -0.008 0.000 1.138 201 W HN 0.449 nan 8.180 nan 0.000 0.510 202 A N -0.853 122.144 122.820 0.294 0.000 2.530 202 A HA 0.720 5.040 4.320 -0.000 0.000 0.288 202 A C -1.397 176.276 177.584 0.149 0.000 1.172 202 A CA -0.537 51.621 52.037 0.202 0.000 0.733 202 A CB 1.610 20.717 19.000 0.179 0.000 1.320 202 A HN -0.176 nan 8.150 nan 0.000 0.419 203 V N 0.567 120.570 119.914 0.148 0.000 3.001 203 V HA 0.514 4.634 4.120 -0.000 0.000 0.314 203 V C -0.942 175.242 176.094 0.151 0.000 1.099 203 V CA -0.332 62.043 62.300 0.125 0.000 0.989 203 V CB 2.173 34.066 31.823 0.116 0.000 1.040 203 V HN 1.186 nan 8.190 nan 0.000 0.434 204 D N 3.011 123.483 120.400 0.120 0.000 2.447 204 D HA 0.154 4.794 4.640 -0.000 0.000 0.265 204 D C 0.844 177.230 176.300 0.143 0.000 1.250 204 D CA -0.397 53.680 54.000 0.128 0.000 1.046 204 D CB 0.364 41.210 40.800 0.076 0.000 1.095 204 D HN 0.505 nan 8.370 nan 0.000 0.555 205 K N -0.385 120.058 120.400 0.072 0.000 2.442 205 K HA -0.099 4.221 4.320 -0.000 0.000 0.198 205 K C 0.515 177.056 176.600 -0.099 0.000 1.042 205 K CA 0.809 57.023 56.287 -0.122 0.000 0.958 205 K CB -0.641 31.746 32.500 -0.189 0.000 0.766 205 K HN 0.387 nan 8.250 nan 0.000 0.474 206 N N 0.173 118.863 118.700 -0.017 0.000 2.299 206 N HA 0.043 4.783 4.740 -0.000 0.000 0.187 206 N C 0.572 176.083 175.510 0.002 0.000 1.099 206 N CA 0.395 53.435 53.050 -0.017 0.000 0.867 206 N CB 0.901 39.381 38.487 -0.011 0.000 0.974 206 N HN 0.417 nan 8.380 nan 0.000 0.477 207 G N 0.206 109.028 108.800 0.037 0.000 2.141 207 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.231 207 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.231 207 G C -0.240 174.672 174.900 0.019 0.000 0.984 207 G CA -0.233 44.888 45.100 0.034 0.000 0.660 207 G HN 0.115 nan 8.290 nan 0.000 0.525 208 V N 3.065 122.995 119.914 0.027 0.000 2.383 208 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 208 V C -1.249 174.869 176.094 0.040 0.000 1.036 208 V CA -1.660 60.653 62.300 0.022 0.000 0.889 208 V CB 1.567 33.398 31.823 0.014 0.000 0.985 208 V HN 0.220 nan 8.190 nan 0.000 0.459 209 P HA 0.091 nan 4.420 nan 0.000 0.266 209 P C -0.204 177.117 177.300 0.036 0.000 1.193 209 P CA 0.381 63.512 63.100 0.050 0.000 0.770 209 P CB 0.533 32.262 31.700 0.048 0.000 0.836 210 T N -1.940 112.635 114.554 0.036 0.000 2.864 210 T HA 0.464 4.814 4.350 -0.000 0.000 0.289 210 T C 0.604 175.294 174.700 -0.017 0.000 1.082 210 T CA -0.497 61.614 62.100 0.018 0.000 1.009 210 T CB 1.274 70.163 68.868 0.036 0.000 1.234 210 T HN 0.240 nan 8.240 nan 0.000 0.526 211 T N -0.080 114.457 114.554 -0.028 0.000 2.985 211 T HA 0.243 4.593 4.350 -0.000 0.000 0.254 211 T C -0.198 174.472 174.700 -0.049 0.000 1.021 211 T CA 0.051 62.109 62.100 -0.070 0.000 0.957 211 T CB -0.023 68.806 68.868 -0.066 0.000 1.047 211 T HN 0.711 nan 8.240 nan 0.000 0.511 212 D N 2.483 122.884 120.400 0.000 0.000 2.359 212 D HA 0.209 4.849 4.640 -0.000 0.000 0.230 212 D C -1.411 174.913 176.300 0.038 0.000 1.118 212 D CA -2.461 51.568 54.000 0.048 0.000 0.844 212 D CB 1.910 42.762 40.800 0.086 0.000 1.059 212 D HN 0.030 nan 8.370 nan 0.000 0.493 213 P HA -0.142 nan 4.420 nan 0.000 0.219 213 P C 1.214 178.370 177.300 -0.239 0.000 1.146 213 P CA 0.791 63.791 63.100 -0.165 0.000 0.808 213 P CB 0.030 31.565 31.700 -0.275 0.000 0.779 214 F N 0.251 120.202 119.950 0.000 0.000 2.661 214 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 214 F C 2.501 178.331 175.800 0.050 0.000 1.137 214 F CA 0.752 58.767 58.000 0.025 0.000 1.454 214 F CB -0.713 38.299 39.000 0.019 0.000 1.103 214 F HN -0.031 nan 8.300 nan 0.000 0.577 215 A N -0.496 122.429 122.820 0.174 0.000 2.147 215 A HA 0.164 4.484 4.320 -0.000 0.000 0.211 215 A C 0.960 178.631 177.584 0.145 0.000 1.160 215 A CA 0.026 52.149 52.037 0.144 0.000 0.781 215 A CB -0.551 18.513 19.000 0.107 0.000 0.842 215 A HN -0.031 nan 8.150 nan 0.000 0.475 216 V N 1.214 121.194 119.914 0.109 0.000 2.539 216 V HA -0.061 4.059 4.120 -0.000 0.000 0.300 216 V C 1.266 177.536 176.094 0.294 0.000 1.019 216 V CA 1.586 63.975 62.300 0.149 0.000 1.160 216 V CB 0.160 31.988 31.823 0.008 0.000 0.901 216 V HN 0.753 nan 8.190 nan 0.000 0.481 217 H N 3.505 122.706 119.070 0.218 0.000 2.788 217 H HA 0.648 5.204 4.556 -0.000 0.000 0.262 217 H C 0.341 175.805 175.328 0.227 0.000 0.968 217 H CA 0.835 57.007 56.048 0.207 0.000 1.218 217 H CB 0.727 30.560 29.762 0.118 0.000 1.443 217 H HN 0.779 nan 8.280 nan 0.000 0.478 218 A N 0.264 123.137 122.820 0.087 0.000 2.610 218 A HA 0.511 4.831 4.320 -0.000 0.000 0.291 218 A C -1.607 176.102 177.584 0.208 0.000 1.086 218 A CA -0.806 51.253 52.037 0.037 0.000 0.677 218 A CB 0.644 19.590 19.000 -0.090 0.000 1.278 218 A HN 0.181 nan 8.150 nan 0.000 0.414 219 L N 0.433 121.778 121.223 0.202 0.000 2.399 219 L HA 0.562 4.902 4.340 -0.000 0.000 0.265 219 L C -0.522 176.443 176.870 0.160 0.000 1.089 219 L CA -0.641 54.325 54.840 0.210 0.000 0.802 219 L CB 1.096 43.288 42.059 0.220 0.000 1.180 219 L HN 0.612 nan 8.230 nan 0.000 0.454 220 L N 2.782 124.102 121.223 0.162 0.000 2.322 220 L HA 0.462 4.802 4.340 -0.000 0.000 0.279 220 L C -2.153 174.809 176.870 0.154 0.000 1.036 220 L CA -1.803 53.129 54.840 0.154 0.000 0.807 220 L CB 1.685 43.842 42.059 0.164 0.000 1.226 220 L HN 0.332 nan 8.230 nan 0.000 0.433 221 P HA 0.119 nan 4.420 nan 0.000 0.276 221 P C -0.742 176.647 177.300 0.148 0.000 1.230 221 P CA -0.414 62.789 63.100 0.172 0.000 0.776 221 P CB 1.163 33.000 31.700 0.229 0.000 0.888 222 A N 3.685 126.575 122.820 0.117 0.000 2.540 222 A HA 0.339 4.659 4.320 -0.000 0.000 0.239 222 A C 1.307 178.944 177.584 0.088 0.000 1.061 222 A CA 0.536 52.631 52.037 0.097 0.000 0.758 222 A CB -1.292 17.754 19.000 0.076 0.000 0.991 222 A HN 0.865 nan 8.150 nan 0.000 0.502 223 A N 1.787 124.655 122.820 0.080 0.000 2.799 223 A HA 0.173 4.493 4.320 -0.000 0.000 0.287 223 A C 2.197 179.794 177.584 0.022 0.000 1.484 223 A CA 1.569 53.636 52.037 0.050 0.000 0.813 223 A CB -1.926 17.092 19.000 0.030 0.000 1.009 223 A HN 3.262 nan 8.150 nan 0.000 0.545 224 G N -1.651 107.194 108.800 0.075 0.000 2.634 224 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.318 224 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.318 224 G C -0.619 174.250 174.900 -0.050 0.000 1.207 224 G CA 0.946 46.080 45.100 0.056 0.000 0.987 224 G HN 0.914 nan 8.290 nan 0.000 0.547 225 P HA -0.017 nan 4.420 nan 0.000 0.217 225 P C 1.791 179.094 177.300 0.004 0.000 1.148 225 P CA 2.074 65.016 63.100 -0.263 0.000 0.828 225 P CB -0.139 31.248 31.700 -0.522 0.000 0.783 226 K N -0.724 119.654 120.400 -0.037 0.000 1.985 226 K HA -0.061 4.259 4.320 -0.000 0.000 0.210 226 K C 2.428 179.052 176.600 0.040 0.000 1.047 226 K CA 1.726 58.011 56.287 -0.004 0.000 0.932 226 K CB -1.247 31.245 32.500 -0.014 0.000 0.716 226 K HN 0.144 nan 8.250 nan 0.000 0.439 227 G N 0.464 109.310 108.800 0.077 0.000 2.448 227 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 227 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 227 G C 1.372 176.363 174.900 0.153 0.000 1.127 227 G CA 0.620 45.778 45.100 0.097 0.000 0.766 227 G HN 0.264 nan 8.290 nan 0.000 0.552 228 Y N 2.060 122.392 120.300 0.053 0.000 2.114 228 Y HA -0.035 4.515 4.550 -0.000 0.000 0.284 228 Y C 2.688 178.605 175.900 0.028 0.000 1.143 228 Y CA 1.400 59.558 58.100 0.098 0.000 1.135 228 Y CB -0.795 37.762 38.460 0.161 0.000 0.980 228 Y HN 0.091 nan 8.280 nan 0.000 0.499 229 G N 0.967 109.704 108.800 -0.106 0.000 2.422 229 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 229 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 229 G C 1.045 175.842 174.900 -0.171 0.000 1.146 229 G CA 0.495 45.458 45.100 -0.227 0.000 0.769 229 G HN 0.320 nan 8.290 nan 0.000 0.547 235 D N 1.739 122.094 120.400 -0.074 0.000 2.117 235 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 235 D C 2.008 178.343 176.300 0.058 0.000 0.987 235 D CA 1.694 55.720 54.000 0.042 0.000 0.829 235 D CB 0.351 41.246 40.800 0.159 0.000 0.961 235 D HN 0.131 nan 8.370 nan 0.000 0.460 236 V N 0.269 120.186 119.914 0.005 0.000 2.358 236 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 236 V C 2.494 178.570 176.094 -0.030 0.000 1.047 236 V CA 1.236 63.523 62.300 -0.021 0.000 1.035 236 V CB -0.399 31.399 31.823 -0.041 0.000 0.658 236 V HN 0.321 nan 8.190 nan 0.000 0.452 237 L N 0.523 121.728 121.223 -0.029 0.000 2.109 237 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 237 L C 2.152 179.003 176.870 -0.032 0.000 1.086 237 L CA 1.692 56.513 54.840 -0.030 0.000 0.760 237 L CB -0.356 41.687 42.059 -0.027 0.000 0.910 237 L HN 0.519 nan 8.230 nan 0.000 0.437 238 S N -1.991 113.695 115.700 -0.023 0.000 2.568 238 S HA 0.314 4.784 4.470 -0.000 0.000 0.232 238 S C 0.900 175.495 174.600 -0.009 0.000 0.975 238 S CA 0.049 58.229 58.200 -0.033 0.000 0.949 238 S CB 0.854 64.032 63.200 -0.038 0.000 0.829 238 S HN 0.328 nan 8.310 nan 0.000 0.479 239 G N 1.224 110.034 108.800 0.017 0.000 2.522 239 G HA2 0.188 4.147 3.960 -0.000 0.000 0.177 239 G HA3 0.188 4.147 3.960 -0.000 0.000 0.177 239 G C 0.879 175.807 174.900 0.047 0.000 1.298 239 G CA 0.455 45.593 45.100 0.063 0.000 0.670 239 G HN 0.271 nan 8.290 nan 0.000 0.664 240 V N 1.800 121.715 119.914 0.002 0.000 2.392 240 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 240 V C 2.716 178.762 176.094 -0.081 0.000 1.059 240 V CA 1.803 64.028 62.300 -0.126 0.000 1.051 240 V CB -0.622 31.043 31.823 -0.263 0.000 0.658 240 V HN 0.279 nan 8.190 nan 0.000 0.455 241 L N -0.352 120.838 121.223 -0.054 0.000 2.131 241 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 241 L C 1.845 178.694 176.870 -0.036 0.000 1.092 241 L CA 1.844 56.656 54.840 -0.047 0.000 0.759 241 L CB -0.359 41.675 42.059 -0.043 0.000 0.903 241 L HN 0.270 nan 8.230 nan 0.000 0.435 242 L N -0.568 120.638 121.223 -0.028 0.000 2.653 242 L HA 0.332 4.672 4.340 -0.000 0.000 0.231 242 L C 1.260 178.133 176.870 0.006 0.000 1.153 242 L CA 0.327 55.152 54.840 -0.025 0.000 0.933 242 L CB -0.753 41.280 42.059 -0.043 0.000 1.175 242 L HN 0.431 nan 8.230 nan 0.000 0.473 243 G N 1.241 110.049 108.800 0.014 0.000 2.273 243 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.280 243 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.280 243 G C 0.005 174.952 174.900 0.077 0.000 1.047 243 G CA 0.248 45.372 45.100 0.041 0.000 0.869 243 G HN 0.289 nan 8.290 nan 0.000 0.502 244 L N -0.915 120.367 121.223 0.099 0.000 2.331 244 L HA 0.558 4.898 4.340 -0.000 0.000 0.268 244 L C -1.750 175.240 176.870 0.201 0.000 1.015 244 L CA -2.688 52.219 54.840 0.111 0.000 0.807 244 L CB 1.156 43.255 42.059 0.067 0.000 1.293 244 L HN -0.146 nan 8.230 nan 0.000 0.451 245 P HA 0.060 nan 4.420 nan 0.000 0.268 245 P C -1.285 176.070 177.300 0.091 0.000 1.208 245 P CA 0.324 63.441 63.100 0.028 0.000 0.777 245 P CB 0.296 31.961 31.700 -0.059 0.000 0.875 246 F N -1.394 118.545 119.950 -0.017 0.000 2.643 246 F HA 0.755 5.282 4.527 -0.000 0.000 0.314 246 F C 0.873 176.621 175.800 -0.086 0.000 1.096 246 F CA -0.379 57.622 58.000 0.002 0.000 0.953 246 F CB 0.583 39.623 39.000 0.066 0.000 1.345 246 F HN 0.666 nan 8.300 nan 0.000 0.468 247 G N 1.499 110.286 108.800 -0.021 0.000 2.622 247 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.307 247 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.307 247 G C 1.038 175.446 174.900 -0.820 0.000 1.226 247 G CA 0.630 45.370 45.100 -0.600 0.000 0.997 247 G HN 1.012 nan 8.290 nan 0.000 0.551 248 R N 0.835 120.606 120.500 -1.215 0.000 2.241 248 R HA -0.044 4.296 4.340 -0.000 0.000 0.224 248 R C 2.795 178.849 176.300 -0.410 0.000 1.101 248 R CA 1.920 57.618 56.100 -0.671 0.000 0.995 248 R CB -0.339 29.664 30.300 -0.496 0.000 0.870 248 R HN 0.746 nan 8.270 nan 0.000 0.463 249 Q N -0.239 119.291 119.800 -0.450 0.000 2.224 249 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 249 Q C 0.438 176.304 176.000 -0.223 0.000 0.970 249 Q CA 0.385 55.991 55.803 -0.328 0.000 0.865 249 Q CB 0.159 28.643 28.738 -0.424 0.000 0.922 249 Q HN 0.038 nan 8.270 nan 0.000 0.445 250 V N 2.844 122.630 119.914 -0.214 0.000 2.584 250 V HA -0.096 4.023 4.120 -0.000 0.000 0.303 250 V C 0.595 176.620 176.094 -0.115 0.000 1.035 250 V CA 0.173 62.398 62.300 -0.126 0.000 1.172 250 V CB 0.479 32.249 31.823 -0.089 0.000 0.896 250 V HN 0.334 nan 8.190 nan 0.000 0.486 251 S N 4.733 120.385 115.700 -0.081 0.000 2.562 251 S HA 0.287 4.757 4.470 -0.000 0.000 0.281 251 S C 0.223 174.768 174.600 -0.092 0.000 1.333 251 S CA -0.623 57.533 58.200 -0.073 0.000 1.052 251 S CB 0.873 64.048 63.200 -0.042 0.000 0.884 251 S HN 0.700 nan 8.310 nan 0.000 0.506 255 D N 1.387 121.854 120.400 0.112 0.000 2.077 255 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 255 D C 0.416 176.771 176.300 0.091 0.000 0.983 255 D CA 1.827 55.869 54.000 0.070 0.000 0.841 255 D CB 0.198 41.008 40.800 0.017 0.000 0.992 255 D HN 0.158 nan 8.370 nan 0.000 0.450 256 D N 0.318 120.773 120.400 0.092 0.000 2.346 256 D HA 0.068 4.708 4.640 -0.000 0.000 0.255 256 D C 0.958 177.324 176.300 0.110 0.000 1.276 256 D CA -0.336 53.730 54.000 0.109 0.000 0.941 256 D CB 0.636 41.487 40.800 0.084 0.000 1.199 256 D HN -0.143 nan 8.370 nan 0.000 0.537 257 L N 2.455 123.740 121.223 0.103 0.000 2.447 257 L HA -0.126 4.214 4.340 -0.000 0.000 0.225 257 L C 1.244 178.024 176.870 -0.151 0.000 1.148 257 L CA 1.258 56.086 54.840 -0.020 0.000 0.808 257 L CB -0.508 41.499 42.059 -0.086 0.000 0.928 257 L HN 0.555 nan 8.230 nan 0.000 0.448 258 H N -1.680 117.399 119.070 0.015 0.000 2.622 258 H HA 0.297 4.853 4.556 -0.000 0.000 0.269 258 H C 0.705 176.033 175.328 0.000 0.000 0.977 258 H CA 0.321 56.371 56.048 0.004 0.000 1.179 258 H CB 0.852 30.619 29.762 0.008 0.000 1.458 258 H HN 0.199 nan 8.280 nan 0.000 0.531 259 A N 0.967 123.850 122.820 0.105 0.000 2.312 259 A HA 0.555 4.875 4.320 -0.000 0.000 0.328 259 A C 0.717 178.317 177.584 0.027 0.000 1.158 259 A CA -0.203 51.868 52.037 0.058 0.000 0.821 259 A CB 0.721 19.751 19.000 0.050 0.000 1.170 259 A HN 0.253 nan 8.150 nan 0.000 0.490 260 G N 0.569 109.376 108.800 0.012 0.000 2.432 260 G HA2 0.320 4.280 3.960 -0.000 0.000 0.239 260 G HA3 0.320 4.280 3.960 -0.000 0.000 0.239 260 G C 0.691 175.592 174.900 0.002 0.000 1.291 260 G CA -0.485 44.613 45.100 -0.002 0.000 0.863 260 G HN 0.711 nan 8.290 nan 0.000 0.560 261 R N 1.409 121.911 120.500 0.004 0.000 2.115 261 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 261 R C 0.741 177.039 176.300 -0.002 0.000 1.111 261 R CA 0.643 56.747 56.100 0.007 0.000 0.976 261 R CB -0.388 29.926 30.300 0.024 0.000 0.870 261 R HN 0.759 nan 8.270 nan 0.000 0.445 262 N N 0.252 118.949 118.700 -0.005 0.000 2.741 262 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 262 N C -0.360 175.147 175.510 -0.004 0.000 1.115 262 N CA 0.647 53.694 53.050 -0.005 0.000 0.724 262 N CB -1.561 36.925 38.487 -0.003 0.000 1.090 262 N HN 0.224 nan 8.380 nan 0.000 0.558 263 L N 0.059 121.279 121.223 -0.005 0.000 2.476 263 L HA 0.409 4.749 4.340 -0.000 0.000 0.264 263 L C 1.488 178.343 176.870 -0.024 0.000 1.224 263 L CA 0.224 55.060 54.840 -0.006 0.000 0.821 263 L CB 0.507 42.567 42.059 0.002 0.000 1.101 263 L HN 0.175 nan 8.230 nan 0.000 0.488 264 G N 0.456 109.239 108.800 -0.029 0.000 2.533 264 G HA2 0.583 4.543 3.960 -0.000 0.000 0.304 264 G HA3 0.583 4.543 3.960 -0.000 0.000 0.304 264 G C -1.763 173.082 174.900 -0.092 0.000 1.263 264 G CA -0.294 44.770 45.100 -0.060 0.000 0.964 264 G HN 0.519 nan 8.290 nan 0.000 0.479 265 Q N -0.205 119.500 119.800 -0.159 0.000 2.379 265 Q HA 0.634 4.974 4.340 -0.000 0.000 0.278 265 Q C -2.135 173.690 176.000 -0.291 0.000 1.068 265 Q CA -0.808 54.869 55.803 -0.211 0.000 0.816 265 Q CB 2.718 31.288 28.738 -0.280 0.000 1.387 265 Q HN 0.501 nan 8.270 nan 0.000 0.413 266 L N 3.143 124.225 121.223 -0.235 0.000 2.362 266 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 266 L C -1.634 175.148 176.870 -0.146 0.000 0.998 266 L CA -0.257 54.459 54.840 -0.207 0.000 0.820 266 L CB 1.571 43.578 42.059 -0.087 0.000 1.270 266 L HN 0.714 nan 8.230 nan 0.000 0.415 267 H N 5.559 124.609 119.070 -0.034 0.000 2.529 267 H HA 0.630 5.186 4.556 -0.000 0.000 0.348 267 H C -0.867 174.454 175.328 -0.011 0.000 1.152 267 H CA -0.600 55.438 56.048 -0.016 0.000 1.202 267 H CB 2.083 31.832 29.762 -0.022 0.000 1.562 267 H HN 0.540 nan 8.280 nan 0.000 0.515 268 I N 2.255 122.906 120.570 0.134 0.000 2.512 268 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 268 I C -0.700 175.432 176.117 0.027 0.000 1.069 268 I CA -0.637 60.697 61.300 0.057 0.000 1.056 268 I CB 2.170 40.199 38.000 0.049 0.000 1.229 268 I HN 0.110 nan 8.210 nan 0.000 0.429 269 V N 7.278 127.181 119.914 -0.018 0.000 2.604 269 V HA 0.564 4.684 4.120 -0.000 0.000 0.305 269 V C -0.376 175.645 176.094 -0.122 0.000 1.043 269 V CA -0.504 61.762 62.300 -0.057 0.000 0.888 269 V CB 2.493 34.285 31.823 -0.052 0.000 0.995 269 V HN 0.462 nan 8.190 nan 0.000 0.429 270 I N 3.648 124.133 120.570 -0.142 0.000 2.499 270 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 270 I C -0.512 175.455 176.117 -0.251 0.000 1.048 270 I CA -0.538 60.660 61.300 -0.171 0.000 1.062 270 I CB 2.107 40.025 38.000 -0.136 0.000 1.238 270 I HN 0.497 nan 8.210 nan 0.000 0.426 271 N N 8.293 126.785 118.700 -0.347 0.000 2.415 271 N HA 0.259 4.999 4.740 -0.000 0.000 0.246 271 N C -1.933 173.584 175.510 0.011 0.000 1.078 271 N CA -2.181 50.605 53.050 -0.440 0.000 0.942 271 N CB 1.474 39.600 38.487 -0.602 0.000 1.140 271 N HN 0.229 nan 8.380 nan 0.000 0.501 272 P HA -0.115 nan 4.420 nan 0.000 0.217 272 P C 0.534 177.914 177.300 0.133 0.000 1.148 272 P CA 1.284 64.330 63.100 -0.090 0.000 0.834 272 P CB 0.324 31.673 31.700 -0.584 0.000 0.783 273 N N -1.451 117.331 118.700 0.136 0.000 2.205 273 N HA -0.128 4.611 4.740 -0.000 0.000 0.186 273 N C 0.846 176.370 175.510 0.024 0.000 1.015 273 N CA 0.905 54.005 53.050 0.084 0.000 0.862 273 N CB -0.811 37.703 38.487 0.045 0.000 0.986 273 N HN 0.126 nan 8.380 nan 0.000 0.429 274 F N -1.227 118.638 119.950 -0.142 0.000 2.795 274 F HA 0.153 4.680 4.527 -0.000 0.000 0.303 274 F C 0.399 175.762 175.800 -0.729 0.000 1.186 274 F CA 0.339 58.099 58.000 -0.400 0.000 1.415 274 F CB -0.200 38.491 39.000 -0.515 0.000 1.106 274 F HN 0.020 nan 8.300 nan 0.000 0.558 275 F N -1.951 118.063 119.950 0.107 0.000 2.856 275 F HA 0.210 4.737 4.527 -0.000 0.000 0.338 275 F C 0.731 176.571 175.800 0.066 0.000 1.005 275 F CA 0.219 58.267 58.000 0.080 0.000 1.155 275 F CB 0.111 39.160 39.000 0.082 0.000 1.010 275 F HN -0.147 nan 8.300 nan 0.000 0.587 276 S N -1.761 114.055 115.700 0.194 0.000 2.653 276 S HA 0.179 4.649 4.470 -0.000 0.000 0.264 276 S C -0.596 174.068 174.600 0.108 0.000 1.070 276 S CA -0.849 57.436 58.200 0.141 0.000 0.885 276 S CB 0.478 63.794 63.200 0.192 0.000 1.157 276 S HN -0.026 nan 8.310 nan 0.000 0.479 277 S N 1.392 117.144 115.700 0.086 0.000 2.589 277 S HA 0.247 4.717 4.470 -0.000 0.000 0.306 277 S C 1.548 176.203 174.600 0.093 0.000 1.221 277 S CA 0.141 58.377 58.200 0.059 0.000 1.159 277 S CB -0.660 62.558 63.200 0.029 0.000 0.990 277 S HN 1.451 nan 8.310 nan 0.000 0.514 278 S N 4.172 119.915 115.700 0.071 0.000 2.399 278 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 278 S C 1.437 176.099 174.600 0.103 0.000 1.022 278 S CA 0.931 59.180 58.200 0.082 0.000 0.983 278 S CB -0.417 62.808 63.200 0.042 0.000 0.803 278 S HN 0.737 nan 8.310 nan 0.000 0.480 279 E N 1.350 121.579 120.200 0.048 0.000 2.152 279 E HA 0.202 4.552 4.350 -0.000 0.000 0.192 279 E C 1.883 178.471 176.600 -0.020 0.000 0.983 279 E CA 0.497 56.909 56.400 0.021 0.000 0.818 279 E CB -0.470 29.229 29.700 -0.001 0.000 0.758 279 E HN 0.529 nan 8.360 nan 0.000 0.467 280 L N -0.578 120.617 121.223 -0.047 0.000 2.156 280 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 280 L C 2.067 178.724 176.870 -0.354 0.000 1.095 280 L CA 0.587 55.282 54.840 -0.241 0.000 0.770 280 L CB -0.246 41.693 42.059 -0.199 0.000 0.914 280 L HN 0.162 nan 8.230 nan 0.000 0.439 281 F N 0.965 120.804 119.950 -0.185 0.000 2.075 281 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 281 F C 2.692 178.457 175.800 -0.058 0.000 1.113 281 F CA 1.594 59.550 58.000 -0.073 0.000 1.218 281 F CB -0.071 38.936 39.000 0.012 0.000 0.984 281 F HN -0.152 nan 8.300 nan 0.000 0.472 282 R N -0.112 120.555 120.500 0.278 0.000 2.081 282 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 282 R C 2.348 178.646 176.300 -0.004 0.000 1.131 282 R CA 1.722 57.918 56.100 0.160 0.000 0.960 282 R CB -0.708 29.675 30.300 0.138 0.000 0.856 282 R HN 0.465 nan 8.270 nan 0.000 0.436 283 Q N 0.001 119.763 119.800 -0.062 0.000 2.170 283 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 283 Q C 1.419 177.409 176.000 -0.017 0.000 0.976 283 Q CA 1.535 57.298 55.803 -0.068 0.000 0.858 283 Q CB 0.080 28.755 28.738 -0.105 0.000 0.907 283 Q HN 0.641 nan 8.270 nan 0.000 0.433 284 H N -0.956 118.049 119.070 -0.109 0.000 2.436 284 H HA -0.033 4.523 4.556 -0.000 0.000 0.294 284 H C 1.922 177.127 175.328 -0.206 0.000 1.048 284 H CA 0.175 56.128 56.048 -0.159 0.000 1.353 284 H CB 0.484 30.129 29.762 -0.194 0.000 1.414 284 H HN 0.196 nan 8.280 nan 0.000 0.536 285 L N 0.247 121.386 121.223 -0.140 0.000 2.056 285 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 285 L C 2.226 179.018 176.870 -0.130 0.000 1.078 285 L CA 1.348 56.081 54.840 -0.178 0.000 0.749 285 L CB -0.680 41.270 42.059 -0.181 0.000 0.901 285 L HN 0.181 nan 8.230 nan 0.000 0.433 286 S N -0.879 114.770 115.700 -0.085 0.000 2.419 286 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 286 S C 1.794 176.357 174.600 -0.062 0.000 1.016 286 S CA 0.987 59.141 58.200 -0.077 0.000 0.974 286 S CB -0.009 63.168 63.200 -0.038 0.000 0.786 286 S HN 0.448 nan 8.310 nan 0.000 0.492 287 Q N 0.617 120.396 119.800 -0.035 0.000 2.123 287 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 287 Q C 0.563 176.531 176.000 -0.053 0.000 0.966 287 Q CA 0.854 56.642 55.803 -0.025 0.000 0.845 287 Q CB -0.145 28.594 28.738 0.002 0.000 0.907 287 Q HN 0.391 nan 8.270 nan 0.000 0.439 291 E N 1.621 121.825 120.200 0.006 0.000 2.106 291 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 291 E C 1.847 178.454 176.600 0.010 0.000 0.984 291 E CA 1.455 57.854 56.400 -0.002 0.000 0.806 291 E CB 0.094 29.781 29.700 -0.022 0.000 0.750 291 E HN 0.339 nan 8.360 nan 0.000 0.458 292 L N 0.939 122.181 121.223 0.033 0.000 2.131 292 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 292 L C 1.951 178.850 176.870 0.047 0.000 1.092 292 L CA 0.924 55.793 54.840 0.048 0.000 0.759 292 L CB -0.293 41.826 42.059 0.099 0.000 0.903 292 L HN 0.127 nan 8.230 nan 0.000 0.435 293 N N -0.196 118.541 118.700 0.062 0.000 2.309 293 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 293 N C 1.423 176.924 175.510 -0.015 0.000 1.018 293 N CA 1.000 54.050 53.050 0.002 0.000 0.876 293 N CB 0.009 38.495 38.487 -0.001 0.000 0.972 293 N HN 0.255 nan 8.380 nan 0.000 0.434 294 A N -0.019 122.799 122.820 -0.002 0.000 2.337 294 A HA 0.189 4.509 4.320 -0.000 0.000 0.227 294 A C 0.198 177.778 177.584 -0.006 0.000 1.259 294 A CA -0.182 51.851 52.037 -0.006 0.000 0.870 294 A CB -0.177 18.820 19.000 -0.005 0.000 0.927 294 A HN 0.091 nan 8.150 nan 0.000 0.497 295 I N 1.714 122.280 120.570 -0.006 0.000 2.496 295 I HA 0.043 4.213 4.170 -0.000 0.000 0.285 295 I C 0.218 176.331 176.117 -0.007 0.000 1.080 295 I CA 0.073 61.366 61.300 -0.011 0.000 1.404 295 I CB 0.752 38.741 38.000 -0.018 0.000 1.403 295 I HN 0.032 nan 8.210 nan 0.000 0.539 296 T N 8.644 123.195 114.554 -0.005 0.000 2.822 296 T HA 0.061 4.411 4.350 -0.000 0.000 0.288 296 T C -1.851 172.851 174.700 0.003 0.000 0.991 296 T CA -0.487 61.616 62.100 0.005 0.000 1.176 296 T CB -0.297 68.574 68.868 0.005 0.000 0.951 296 T HN 0.477 nan 8.240 nan 0.000 0.526 297 P HA 0.455 nan 4.420 nan 0.000 0.276 297 P C -0.612 176.731 177.300 0.072 0.000 1.244 297 P CA -0.703 62.420 63.100 0.038 0.000 0.801 297 P CB 0.798 32.564 31.700 0.109 0.000 1.006 298 A N 2.870 125.740 122.820 0.084 0.000 2.313 298 A HA 0.478 4.798 4.320 -0.000 0.000 0.261 298 A C -2.147 175.626 177.584 0.314 0.000 1.090 298 A CA -1.570 50.575 52.037 0.179 0.000 0.807 298 A CB -1.333 17.756 19.000 0.148 0.000 1.055 298 A HN 0.393 nan 8.150 nan 0.000 0.492 299 P HA 0.297 nan 4.420 nan 0.000 0.260 299 P C 0.671 178.031 177.300 0.100 0.000 1.207 299 P CA 1.873 65.049 63.100 0.126 0.000 0.780 299 P CB 0.411 32.157 31.700 0.077 0.000 0.789 300 G N 1.882 110.689 108.800 0.011 0.000 2.183 300 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.168 300 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.168 300 G C -0.383 174.176 174.900 -0.569 0.000 1.008 300 G CA -0.683 44.258 45.100 -0.264 0.000 0.677 300 G HN 0.369 nan 8.290 nan 0.000 0.498 301 F N 0.022 119.983 119.950 0.019 0.000 2.562 301 F HA 0.506 5.033 4.527 -0.000 0.000 0.319 301 F C 0.667 176.492 175.800 0.043 0.000 1.154 301 F CA -0.974 57.043 58.000 0.028 0.000 0.931 301 F CB 1.744 40.764 39.000 0.033 0.000 1.198 301 F HN -0.086 nan 8.300 nan 0.000 0.444 302 N N 0.854 119.673 118.700 0.198 0.000 2.494 302 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 302 N C -0.182 175.432 175.510 0.172 0.000 1.076 302 N CA 0.677 53.816 53.050 0.148 0.000 0.908 302 N CB 0.300 38.852 38.487 0.108 0.000 0.967 302 N HN 0.576 nan 8.380 nan 0.000 0.449 303 Q N -0.758 119.193 119.800 0.252 0.000 2.776 303 Q HA 0.162 4.502 4.340 -0.000 0.000 0.289 303 Q C -1.992 174.169 176.000 0.270 0.000 0.912 303 Q CA -0.515 55.411 55.803 0.206 0.000 0.789 303 Q CB 1.079 29.898 28.738 0.135 0.000 1.498 303 Q HN -0.165 nan 8.270 nan 0.000 0.408 304 V N 2.874 122.872 119.914 0.140 0.000 2.370 304 V HA 0.414 4.534 4.120 -0.000 0.000 0.279 304 V C -0.944 175.235 176.094 0.143 0.000 1.029 304 V CA -0.362 62.012 62.300 0.123 0.000 0.870 304 V CB 0.507 32.337 31.823 0.011 0.000 0.984 304 V HN 0.537 nan 8.190 nan 0.000 0.451 305 Y N 4.036 124.290 120.300 -0.076 0.000 2.419 305 Y HA 0.586 5.136 4.550 -0.000 0.000 0.328 305 Y C 0.218 176.067 175.900 -0.085 0.000 1.162 305 Y CA -1.427 56.586 58.100 -0.145 0.000 1.174 305 Y CB 1.015 39.380 38.460 -0.158 0.000 1.228 305 Y HN 0.702 nan 8.280 nan 0.000 0.473 306 Y N -0.448 119.927 120.300 0.124 0.000 2.326 306 Y HA 0.642 5.192 4.550 -0.000 0.000 0.324 306 Y C -2.745 173.222 175.900 0.112 0.000 1.291 306 Y CA -4.453 53.686 58.100 0.066 0.000 1.348 306 Y CB -0.645 37.830 38.460 0.025 0.000 1.294 306 Y HN 0.370 nan 8.280 nan 0.000 0.525 307 P HA 0.078 nan 4.420 nan 0.000 0.258 307 P C 0.713 178.269 177.300 0.427 0.000 1.172 307 P CA 2.530 65.816 63.100 0.311 0.000 0.762 307 P CB 0.154 31.932 31.700 0.132 0.000 0.764 308 G N 3.007 111.999 108.800 0.319 0.000 2.162 308 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 308 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 308 G C 1.075 176.080 174.900 0.175 0.000 0.976 308 G CA 0.525 45.772 45.100 0.245 0.000 0.655 308 G HN 0.564 nan 8.290 nan 0.000 0.533 309 Q N 0.611 120.455 119.800 0.074 0.000 2.084 309 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 309 Q C 2.403 178.445 176.000 0.071 0.000 0.978 309 Q CA 2.028 57.743 55.803 -0.146 0.000 0.844 309 Q CB -0.241 28.039 28.738 -0.762 0.000 0.898 309 Q HN 0.700 nan 8.270 nan 0.000 0.426 310 D N 0.066 120.570 120.400 0.174 0.000 2.149 310 D HA -0.254 4.386 4.640 -0.000 0.000 0.198 310 D C 1.628 177.954 176.300 0.044 0.000 0.990 310 D CA 1.375 55.443 54.000 0.112 0.000 0.839 310 D CB -0.408 40.349 40.800 -0.072 0.000 0.948 310 D HN 0.475 nan 8.370 nan 0.000 0.460 311 Q N 0.039 119.852 119.800 0.021 0.000 2.187 311 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 311 Q C 1.594 177.589 176.000 -0.009 0.000 0.957 311 Q CA 0.840 56.631 55.803 -0.020 0.000 0.857 311 Q CB 0.175 28.892 28.738 -0.035 0.000 0.929 311 Q HN 0.228 nan 8.270 nan 0.000 0.453 312 D N 0.802 121.225 120.400 0.038 0.000 2.117 312 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 312 D C 1.765 178.083 176.300 0.030 0.000 0.987 312 D CA 0.972 55.003 54.000 0.051 0.000 0.829 312 D CB -0.077 40.790 40.800 0.111 0.000 0.961 312 D HN 0.209 nan 8.370 nan 0.000 0.460 313 I N 0.867 121.455 120.570 0.031 0.000 2.142 313 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 313 I C 2.312 178.441 176.117 0.020 0.000 1.078 313 I CA 1.212 62.529 61.300 0.028 0.000 1.343 313 I CB -0.121 37.911 38.000 0.054 0.000 1.046 313 I HN -0.061 nan 8.210 nan 0.000 0.405 314 K N 0.201 120.609 120.400 0.013 0.000 2.074 314 K HA -0.303 4.017 4.320 -0.000 0.000 0.209 314 K C 2.161 178.754 176.600 -0.011 0.000 1.048 314 K CA 1.868 58.156 56.287 0.000 0.000 0.926 314 K CB -0.284 32.205 32.500 -0.019 0.000 0.713 314 K HN 0.351 nan 8.250 nan 0.000 0.444 315 Q N 1.051 120.832 119.800 -0.031 0.000 2.050 315 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 315 Q C 2.110 178.106 176.000 -0.006 0.000 0.980 315 Q CA 1.491 57.270 55.803 -0.040 0.000 0.840 315 Q CB 0.088 28.787 28.738 -0.064 0.000 0.898 315 Q HN 0.198 nan 8.270 nan 0.000 0.424 316 R N -0.145 120.358 120.500 0.006 0.000 2.080 316 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 316 R C 2.336 178.644 176.300 0.014 0.000 1.137 316 R CA 1.696 57.805 56.100 0.014 0.000 0.943 316 R CB -0.099 30.212 30.300 0.018 0.000 0.846 316 R HN 0.154 nan 8.270 nan 0.000 0.431 317 K N 0.446 120.855 120.400 0.015 0.000 2.032 317 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 317 K C 2.065 178.676 176.600 0.019 0.000 1.048 317 K CA 1.601 57.898 56.287 0.017 0.000 0.927 317 K CB -0.701 31.810 32.500 0.019 0.000 0.712 317 K HN 0.201 nan 8.250 nan 0.000 0.441 318 A N 1.737 124.568 122.820 0.019 0.000 1.948 318 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 318 A C 2.398 179.998 177.584 0.027 0.000 1.177 318 A CA 2.234 54.286 52.037 0.026 0.000 0.636 318 A CB -0.676 18.340 19.000 0.026 0.000 0.815 318 A HN 0.352 nan 8.150 nan 0.000 0.449 319 A N -1.257 121.577 122.820 0.023 0.000 2.172 319 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 319 A C 1.916 179.513 177.584 0.021 0.000 1.154 319 A CA 1.569 53.621 52.037 0.025 0.000 0.701 319 A CB -0.286 18.728 19.000 0.023 0.000 0.789 319 A HN 0.374 nan 8.150 nan 0.000 0.465 320 V N -1.107 118.819 119.914 0.019 0.000 2.806 320 V HA 0.003 4.123 4.120 -0.000 0.000 0.239 320 V C 1.654 177.757 176.094 0.016 0.000 1.113 320 V CA 1.169 63.479 62.300 0.016 0.000 1.137 320 V CB -0.181 31.651 31.823 0.014 0.000 0.865 320 V HN 0.563 nan 8.190 nan 0.000 0.482 321 E N 0.438 120.648 120.200 0.017 0.000 2.463 321 E HA 0.401 4.751 4.350 -0.000 0.000 0.193 321 E C 0.973 177.583 176.600 0.017 0.000 1.041 321 E CA 0.496 56.905 56.400 0.015 0.000 0.879 321 E CB 0.450 30.158 29.700 0.014 0.000 0.997 321 E HN 0.559 nan 8.360 nan 0.000 0.478 322 G N 1.609 110.423 108.800 0.023 0.000 2.804 322 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.230 322 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.230 322 G C -0.349 174.571 174.900 0.034 0.000 1.386 322 G CA -0.581 44.537 45.100 0.029 0.000 0.875 322 G HN 0.163 nan 8.290 nan 0.000 0.557 323 I N 0.961 121.556 120.570 0.041 0.000 2.493 323 I HA 0.393 4.563 4.170 -0.000 0.000 0.298 323 I C 0.717 176.848 176.117 0.024 0.000 0.998 323 I CA -0.767 60.565 61.300 0.054 0.000 1.137 323 I CB 1.805 39.855 38.000 0.083 0.000 1.310 323 I HN 0.802 nan 8.210 nan 0.000 0.445 324 E N 6.315 126.521 120.200 0.010 0.000 2.313 324 E HA 0.525 4.875 4.350 -0.000 0.000 0.276 324 E C -1.056 175.503 176.600 -0.069 0.000 1.031 324 E CA -0.546 55.828 56.400 -0.044 0.000 0.857 324 E CB 2.411 32.072 29.700 -0.065 0.000 1.040 324 E HN 0.560 nan 8.360 nan 0.000 0.408 325 I N 2.865 123.398 120.570 -0.061 0.000 2.582 325 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 325 I C -0.972 175.132 176.117 -0.022 0.000 1.066 325 I CA -1.171 60.114 61.300 -0.025 0.000 1.053 325 I CB 1.936 39.975 38.000 0.065 0.000 1.241 325 I HN 0.474 nan 8.210 nan 0.000 0.421 326 V N 7.622 127.533 119.914 -0.005 0.000 2.763 326 V HA -0.005 4.114 4.120 -0.000 0.000 0.306 326 V C 0.919 177.060 176.094 0.078 0.000 1.059 326 V CA 0.201 62.511 62.300 0.016 0.000 1.138 326 V CB 0.558 32.394 31.823 0.021 0.000 0.940 326 V HN 0.821 nan 8.190 nan 0.000 0.489 327 D N 2.425 122.865 120.400 0.068 0.000 2.116 327 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 327 D C 1.526 177.919 176.300 0.155 0.000 0.998 327 D CA 1.591 55.660 54.000 0.115 0.000 0.836 327 D CB 0.028 40.873 40.800 0.074 0.000 0.951 327 D HN 0.669 nan 8.370 nan 0.000 0.449 328 D N 0.834 121.302 120.400 0.112 0.000 2.116 328 D HA -0.118 4.522 4.640 -0.000 0.000 0.193 328 D C 2.419 178.814 176.300 0.158 0.000 0.998 328 D CA 0.679 54.746 54.000 0.111 0.000 0.836 328 D CB -0.173 40.671 40.800 0.073 0.000 0.951 328 D HN 0.294 nan 8.370 nan 0.000 0.449 329 I N -0.055 120.610 120.570 0.158 0.000 2.252 329 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 329 I C 2.446 178.714 176.117 0.253 0.000 1.102 329 I CA 0.763 62.185 61.300 0.204 0.000 1.385 329 I CB -0.318 37.777 38.000 0.158 0.000 1.064 329 I HN -0.017 nan 8.210 nan 0.000 0.414 330 Y N 1.872 122.231 120.300 0.099 0.000 2.114 330 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 330 Y C 2.702 178.641 175.900 0.065 0.000 1.143 330 Y CA 1.655 59.798 58.100 0.072 0.000 1.135 330 Y CB -0.232 38.254 38.460 0.044 0.000 0.980 330 Y HN 0.121 nan 8.280 nan 0.000 0.499 331 Q N -0.973 118.874 119.800 0.078 0.000 2.224 331 Q HA -0.221 4.119 4.340 -0.000 0.000 0.203 331 Q C 2.098 178.083 176.000 -0.025 0.000 0.970 331 Q CA 1.682 57.476 55.803 -0.015 0.000 0.865 331 Q CB -0.903 27.889 28.738 0.090 0.000 0.922 331 Q HN 0.763 nan 8.270 nan 0.000 0.445 332 Y N 0.893 121.176 120.300 -0.029 0.000 2.200 332 Y HA -0.130 4.420 4.550 -0.000 0.000 0.290 332 Y C 1.887 177.756 175.900 -0.052 0.000 1.137 332 Y CA 1.158 59.249 58.100 -0.015 0.000 1.163 332 Y CB -0.367 38.113 38.460 0.033 0.000 0.988 332 Y HN -0.005 nan 8.280 nan 0.000 0.518 333 L N 0.639 121.649 121.223 -0.356 0.000 2.201 333 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 333 L C 2.275 178.909 176.870 -0.392 0.000 1.105 333 L CA 1.601 56.187 54.840 -0.424 0.000 0.775 333 L CB -0.592 41.355 42.059 -0.187 0.000 0.913 333 L HN 0.467 nan 8.230 nan 0.000 0.440 334 I N -3.677 116.649 120.570 -0.407 0.000 3.603 334 I HA 0.116 4.286 4.170 -0.000 0.000 0.297 334 I C 1.551 177.530 176.117 -0.230 0.000 1.269 334 I CA -0.219 60.886 61.300 -0.325 0.000 1.361 334 I CB -0.128 37.637 38.000 -0.392 0.000 1.063 334 I HN 0.130 nan 8.210 nan 0.000 0.448 335 S N 0.807 116.366 115.700 -0.235 0.000 2.641 335 S HA 0.176 4.646 4.470 -0.000 0.000 0.261 335 S C 0.552 175.052 174.600 -0.166 0.000 1.257 335 S CA -0.265 57.840 58.200 -0.157 0.000 0.983 335 S CB 0.961 64.100 63.200 -0.102 0.000 0.990 335 S HN 0.292 nan 8.310 nan 0.000 0.572 336 D N 0.233 120.568 120.400 -0.109 0.000 2.369 336 D HA 0.272 4.912 4.640 -0.000 0.000 0.211 336 D C 0.639 176.891 176.300 -0.080 0.000 1.077 336 D CA 0.186 54.128 54.000 -0.095 0.000 0.842 336 D CB 0.344 41.105 40.800 -0.065 0.000 0.947 336 D HN 0.708 nan 8.370 nan 0.000 0.509 337 A N 0.904 123.684 122.820 -0.066 0.000 2.498 337 A HA 0.111 4.431 4.320 -0.000 0.000 0.239 337 A C 1.369 178.977 177.584 0.040 0.000 1.068 337 A CA -0.105 51.920 52.037 -0.021 0.000 0.766 337 A CB 0.454 19.477 19.000 0.038 0.000 1.003 337 A HN 0.162 nan 8.150 nan 0.000 0.497 338 L N 0.489 121.722 121.223 0.016 0.000 2.240 338 L HA 0.076 4.416 4.340 -0.000 0.000 0.211 338 L C 0.006 177.164 176.870 0.480 0.000 1.106 338 L CA 1.013 55.958 54.840 0.173 0.000 0.793 338 L CB -0.400 41.729 42.059 0.116 0.000 0.927 338 L HN 0.906 nan 8.230 nan 0.000 0.446 339 Y N -5.415 115.040 120.300 0.258 0.000 2.554 339 Y HA 0.248 4.798 4.550 -0.000 0.000 0.338 339 Y C -0.167 175.795 175.900 0.103 0.000 1.247 339 Y CA -1.299 56.918 58.100 0.195 0.000 1.255 339 Y CB -0.283 38.239 38.460 0.104 0.000 1.346 339 Y HN -0.243 nan 8.280 nan 0.000 0.481 340 N N 0.783 119.599 118.700 0.194 0.000 2.392 340 N HA 0.103 4.843 4.740 -0.000 0.000 0.177 340 N C -0.072 175.485 175.510 0.078 0.000 1.066 340 N CA 1.215 54.321 53.050 0.092 0.000 0.895 340 N CB 0.634 39.165 38.487 0.074 0.000 0.988 340 N HN 0.872 nan 8.380 nan 0.000 0.457 341 T N -3.473 111.146 114.554 0.109 0.000 2.841 341 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 341 T C -0.567 174.123 174.700 -0.017 0.000 1.166 341 T CA -0.825 61.264 62.100 -0.019 0.000 1.007 341 T CB 2.391 71.125 68.868 -0.223 0.000 1.253 341 T HN -0.157 nan 8.240 nan 0.000 0.511 342 S N -0.611 115.003 115.700 -0.143 0.000 2.501 342 S HA 0.545 5.015 4.470 -0.000 0.000 0.301 342 S C -1.291 173.065 174.600 -0.405 0.000 1.096 342 S CA -0.721 57.366 58.200 -0.187 0.000 1.063 342 S CB 0.386 63.562 63.200 -0.040 0.000 1.042 342 S HN 0.624 nan 8.310 nan 0.000 0.494 343 Y N 3.066 123.270 120.300 -0.160 0.000 2.880 343 Y HA 0.373 4.923 4.550 -0.000 0.000 0.386 343 Y C 0.882 176.677 175.900 -0.176 0.000 1.172 343 Y CA -0.215 57.734 58.100 -0.253 0.000 1.770 343 Y CB -0.694 37.719 38.460 -0.079 0.000 1.809 343 Y HN 0.841 nan 8.280 nan 0.000 0.472 344 E N 0.000 120.141 120.200 -0.099 0.000 2.725 344 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 344 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 344 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440