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 3ksc_1_C DATA FIRST_RESID 8 DATA SEQUENCE NEcQLERLDA LEPDNRIESE GGLIETWNPN NKQFRcAGVA LSRATLQRNA DATA SEQUENCE LRRPYYSNAP QEIFIQQGNG YFGMVFPGcP ETXXXXXXXX XXXXXXXXDR DATA SEQUENCE HQKVNRFREG DIIAVPTGIV FWMYNDQDTP VIAVSLTDIR SSNNQLDQMP DATA SEQUENCE RRFYLAGNHE QEFLQYQXXX XXXXXXXXXG NNIFSGFKRD FLEDAFNVNR DATA SEQUENCE HIVDRLQGRN EDEEKGAIVK VKGGLSIISX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXTV cTAKLRLNIG PSSSPDIYNP EAGRIKTVTS LDLPVLRWLK DATA SEQUENCE LSAEHGSLHK NAMFVPHYNL NANSIIYALK GRARLQVVNC NGNTVFDGEL DATA SEQUENCE EAGRALTVPQ NYAVAAKSLS DRFSYVAFKT NDRAGIARLA GTSSVINNLP DATA SEQUENCE LDVVAATFNL QRNEARQLKS NNPFKFLVPA RE 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.519 175.510 0.015 0.000 1.280 8 N CA 0.000 53.059 53.050 0.015 0.000 0.885 8 N CB 0.000 38.497 38.487 0.016 0.000 1.341 9 E N -1.321 118.884 120.200 0.008 0.000 2.333 9 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 9 E C 0.501 177.097 176.600 -0.007 0.000 1.007 9 E CA 0.964 57.365 56.400 0.002 0.000 0.845 9 E CB -0.073 29.625 29.700 -0.003 0.000 0.766 9 E HN 0.206 nan 8.360 nan 0.000 0.507 10 c N 0.845 119.444 118.600 -0.001 0.000 2.974 10 c HA 0.134 4.704 4.570 -0.000 0.000 0.282 10 c C 1.202 175.324 174.090 0.053 0.000 1.292 10 c CA -0.525 55.798 56.329 -0.011 0.000 1.710 10 c CB -0.851 41.643 42.510 -0.027 0.000 2.036 10 c HN 0.448 nan 8.230 nan 0.000 0.629 11 Q N 1.797 121.631 119.800 0.057 0.000 3.141 11 Q HA 0.209 4.549 4.340 -0.000 0.000 0.304 11 Q C -0.637 175.411 176.000 0.081 0.000 1.305 11 Q CA 0.087 55.938 55.803 0.081 0.000 0.929 11 Q CB -0.306 28.461 28.738 0.049 0.000 1.701 11 Q HN 0.662 nan 8.270 nan 0.000 0.483 12 L N 1.554 122.840 121.223 0.106 0.000 2.319 12 L HA 0.152 4.492 4.340 -0.000 0.000 0.280 12 L C 0.984 177.928 176.870 0.122 0.000 1.099 12 L CA -0.303 54.587 54.840 0.084 0.000 0.828 12 L CB 0.824 42.903 42.059 0.034 0.000 1.150 12 L HN 0.295 nan 8.230 nan 0.000 0.442 13 E N 2.673 122.922 120.200 0.083 0.000 2.489 13 E HA 0.119 4.469 4.350 -0.000 0.000 0.204 13 E C 0.109 176.757 176.600 0.079 0.000 1.006 13 E CA 0.179 56.624 56.400 0.075 0.000 0.936 13 E CB 0.772 30.501 29.700 0.047 0.000 1.002 13 E HN 0.439 nan 8.360 nan 0.000 0.488 14 R N 1.011 121.561 120.500 0.083 0.000 2.531 14 R HA 0.319 4.659 4.340 -0.000 0.000 0.293 14 R C -1.137 175.226 176.300 0.105 0.000 1.124 14 R CA -0.241 55.916 56.100 0.095 0.000 0.945 14 R CB 0.621 30.965 30.300 0.073 0.000 1.195 14 R HN -0.057 nan 8.270 nan 0.000 0.433 15 L N 2.861 124.182 121.223 0.162 0.000 2.375 15 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 15 L C -0.007 176.998 176.870 0.225 0.000 1.058 15 L CA -0.731 54.179 54.840 0.117 0.000 0.803 15 L CB 1.378 43.466 42.059 0.048 0.000 1.212 15 L HN 0.554 nan 8.230 nan 0.000 0.451 16 D N 0.257 120.707 120.400 0.085 0.000 2.645 16 D HA 0.409 5.049 4.640 -0.000 0.000 0.228 16 D C -0.897 175.413 176.300 0.016 0.000 1.148 16 D CA -0.424 53.673 54.000 0.161 0.000 0.860 16 D CB 2.534 43.417 40.800 0.138 0.000 1.548 16 D HN 0.538 nan 8.370 nan 0.000 0.460 17 A N 2.306 125.203 122.820 0.129 0.000 2.350 17 A HA 0.442 4.762 4.320 -0.000 0.000 0.293 17 A C -0.086 177.601 177.584 0.173 0.000 1.231 17 A CA -0.158 51.924 52.037 0.076 0.000 0.883 17 A CB -0.194 18.905 19.000 0.166 0.000 1.133 17 A HN 0.430 nan 8.150 nan 0.000 0.533 18 L N 2.963 124.326 121.223 0.232 0.000 2.307 18 L HA 0.386 4.726 4.340 -0.000 0.000 0.282 18 L C 0.385 177.621 176.870 0.610 0.000 1.051 18 L CA -0.309 54.773 54.840 0.403 0.000 0.804 18 L CB 1.395 43.772 42.059 0.530 0.000 1.197 18 L HN 0.742 nan 8.230 nan 0.000 0.431 19 E N 3.218 123.631 120.200 0.355 0.000 2.232 19 E HA 0.391 4.741 4.350 -0.000 0.000 0.265 19 E C -2.411 173.916 176.600 -0.456 0.000 1.001 19 E CA -2.030 54.447 56.400 0.129 0.000 0.870 19 E CB 0.829 30.551 29.700 0.036 0.000 1.175 19 E HN 0.320 nan 8.360 nan 0.000 0.407 20 P HA -0.021 nan 4.420 nan 0.000 0.268 20 P C -0.457 176.590 177.300 -0.423 0.000 1.205 20 P CA 0.177 62.583 63.100 -1.157 0.000 0.771 20 P CB 0.407 31.428 31.700 -1.132 0.000 0.858 21 D N 0.317 120.581 120.400 -0.225 0.000 2.402 21 D HA 0.109 4.749 4.640 -0.000 0.000 0.216 21 D C -0.465 175.811 176.300 -0.040 0.000 1.128 21 D CA -0.124 53.839 54.000 -0.062 0.000 0.833 21 D CB -0.575 40.255 40.800 0.049 0.000 0.971 21 D HN 0.201 nan 8.370 nan 0.000 0.503 22 N N -0.268 118.380 118.700 -0.087 0.000 2.431 22 N HA 0.316 5.056 4.740 -0.000 0.000 0.275 22 N C -1.544 173.897 175.510 -0.115 0.000 1.091 22 N CA -0.805 52.197 53.050 -0.080 0.000 0.922 22 N CB 1.868 40.325 38.487 -0.051 0.000 1.666 22 N HN -0.006 nan 8.380 nan 0.000 0.484 23 R N 1.998 122.435 120.500 -0.105 0.000 2.561 23 R HA 0.637 4.977 4.340 -0.000 0.000 0.297 23 R C -1.058 175.183 176.300 -0.099 0.000 0.969 23 R CA -0.745 55.293 56.100 -0.102 0.000 0.879 23 R CB 1.671 31.920 30.300 -0.086 0.000 1.178 23 R HN 0.392 nan 8.270 nan 0.000 0.445 24 I N 2.717 123.224 120.570 -0.106 0.000 2.437 24 I HA 0.189 4.359 4.170 -0.000 0.000 0.279 24 I C 0.016 176.069 176.117 -0.107 0.000 1.028 24 I CA -0.654 60.578 61.300 -0.114 0.000 1.142 24 I CB 1.782 39.695 38.000 -0.144 0.000 1.266 24 I HN 0.509 nan 8.210 nan 0.000 0.461 25 E N 4.947 125.094 120.200 -0.089 0.000 2.338 25 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 25 E C -0.337 176.207 176.600 -0.094 0.000 1.029 25 E CA -0.146 56.208 56.400 -0.077 0.000 0.872 25 E CB 1.641 31.307 29.700 -0.056 0.000 1.015 25 E HN 0.639 nan 8.360 nan 0.000 0.417 26 S N 0.509 116.156 115.700 -0.089 0.000 2.667 26 S HA 0.148 4.618 4.470 -0.000 0.000 0.292 26 S C 0.917 175.481 174.600 -0.060 0.000 1.126 26 S CA -0.923 57.215 58.200 -0.102 0.000 0.881 26 S CB 1.937 65.040 63.200 -0.162 0.000 1.132 26 S HN 0.713 nan 8.310 nan 0.000 0.492 27 E N 0.994 121.163 120.200 -0.052 0.000 2.136 27 E HA -0.199 4.150 4.350 -0.000 0.000 0.202 27 E C 1.365 177.959 176.600 -0.011 0.000 1.019 27 E CA 1.881 58.266 56.400 -0.025 0.000 0.819 27 E CB -0.818 28.873 29.700 -0.016 0.000 0.739 27 E HN 0.873 nan 8.360 nan 0.000 0.458 28 G N -1.102 107.693 108.800 -0.008 0.000 3.277 28 G HA2 0.472 4.432 3.960 -0.000 0.000 0.243 28 G HA3 0.472 4.432 3.960 -0.000 0.000 0.243 28 G C 0.207 175.113 174.900 0.010 0.000 1.107 28 G CA 0.207 45.313 45.100 0.011 0.000 0.771 28 G HN 0.558 nan 8.290 nan 0.000 0.544 29 G N -0.697 108.099 108.800 -0.007 0.000 2.441 29 G HA2 0.476 4.436 3.960 -0.000 0.000 0.225 29 G HA3 0.476 4.436 3.960 -0.000 0.000 0.225 29 G C -2.252 172.635 174.900 -0.023 0.000 1.200 29 G CA -0.253 44.846 45.100 -0.003 0.000 0.947 29 G HN 0.787 nan 8.290 nan 0.000 0.484 30 L N -0.472 120.741 121.223 -0.018 0.000 2.505 30 L HA 0.854 5.194 4.340 -0.000 0.000 0.259 30 L C -1.658 175.192 176.870 -0.033 0.000 0.952 30 L CA -0.608 54.211 54.840 -0.034 0.000 0.840 30 L CB 2.060 44.107 42.059 -0.021 0.000 1.358 30 L HN 0.586 nan 8.230 nan 0.000 0.409 31 I N 3.145 123.677 120.570 -0.064 0.000 2.447 31 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 31 I C -0.826 175.240 176.117 -0.085 0.000 1.023 31 I CA -0.408 60.852 61.300 -0.068 0.000 1.083 31 I CB 1.986 39.920 38.000 -0.110 0.000 1.245 31 I HN 0.623 nan 8.210 nan 0.000 0.434 32 E N 4.266 124.427 120.200 -0.065 0.000 2.179 32 E HA 0.493 4.843 4.350 -0.000 0.000 0.275 32 E C -0.707 175.834 176.600 -0.098 0.000 0.945 32 E CA -0.712 55.611 56.400 -0.128 0.000 0.792 32 E CB 2.051 31.635 29.700 -0.193 0.000 1.125 32 E HN 0.572 nan 8.360 nan 0.000 0.397 33 T N -0.889 113.597 114.554 -0.113 0.000 2.863 33 T HA 0.394 4.744 4.350 -0.000 0.000 0.285 33 T C -0.519 174.174 174.700 -0.010 0.000 1.009 33 T CA -0.916 61.211 62.100 0.046 0.000 0.989 33 T CB 0.856 69.773 68.868 0.082 0.000 1.004 33 T HN 0.374 nan 8.240 nan 0.000 0.455 34 W N 1.885 123.119 121.300 -0.110 0.000 2.313 34 W HA 0.309 4.969 4.660 -0.000 0.000 0.328 34 W C 0.697 176.966 176.519 -0.418 0.000 1.197 34 W CA -0.704 56.511 57.345 -0.217 0.000 1.235 34 W CB 1.069 30.279 29.460 -0.416 0.000 1.158 34 W HN 0.643 nan 8.180 nan 0.000 0.578 35 N N 4.174 122.801 118.700 -0.122 0.000 2.438 35 N HA 0.004 4.744 4.740 -0.000 0.000 0.267 35 N C -1.250 174.023 175.510 -0.394 0.000 1.222 35 N CA -1.110 51.713 53.050 -0.379 0.000 0.930 35 N CB 1.094 39.590 38.487 0.015 0.000 1.083 35 N HN 0.075 nan 8.380 nan 0.000 0.476 36 P HA -0.023 nan 4.420 nan 0.000 0.229 36 P C 0.265 177.494 177.300 -0.118 0.000 1.160 36 P CA 0.750 63.638 63.100 -0.353 0.000 0.777 36 P CB 0.511 31.953 31.700 -0.430 0.000 0.814 37 N N -0.345 118.303 118.700 -0.086 0.000 2.463 37 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 37 N C 0.862 176.413 175.510 0.068 0.000 1.078 37 N CA 0.269 53.331 53.050 0.020 0.000 0.902 37 N CB -0.705 37.820 38.487 0.064 0.000 0.970 37 N HN 0.197 nan 8.380 nan 0.000 0.451 38 N N 2.155 120.922 118.700 0.112 0.000 2.458 38 N HA -0.076 4.664 4.740 -0.000 0.000 0.258 38 N C 1.044 176.629 175.510 0.125 0.000 1.219 38 N CA 0.283 53.427 53.050 0.157 0.000 0.902 38 N CB 0.955 39.606 38.487 0.273 0.000 1.076 38 N HN 0.056 nan 8.380 nan 0.000 0.455 39 K N 2.850 123.293 120.400 0.071 0.000 2.152 39 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 39 K C 1.505 178.097 176.600 -0.013 0.000 1.048 39 K CA 1.454 57.759 56.287 0.030 0.000 0.933 39 K CB 0.183 32.696 32.500 0.022 0.000 0.721 39 K HN 0.634 nan 8.250 nan 0.000 0.447 40 Q N -0.779 118.987 119.800 -0.057 0.000 2.046 40 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 40 Q C 1.914 177.759 176.000 -0.259 0.000 0.975 40 Q CA 1.595 57.275 55.803 -0.206 0.000 0.836 40 Q CB -0.117 28.424 28.738 -0.328 0.000 0.896 40 Q HN 0.287 nan 8.270 nan 0.000 0.428 41 F N 0.566 120.478 119.950 -0.062 0.000 2.325 41 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 41 F C 2.303 178.051 175.800 -0.087 0.000 1.090 41 F CA 0.814 58.762 58.000 -0.086 0.000 1.392 41 F CB -0.033 38.914 39.000 -0.089 0.000 1.053 41 F HN -0.050 nan 8.300 nan 0.000 0.521 42 R N -0.906 119.650 120.500 0.093 0.000 2.090 42 R HA -0.155 4.185 4.340 -0.000 0.000 0.228 42 R C 2.374 178.669 176.300 -0.007 0.000 1.110 42 R CA 1.400 57.518 56.100 0.029 0.000 0.973 42 R CB -1.252 29.062 30.300 0.023 0.000 0.869 42 R HN 0.392 nan 8.270 nan 0.000 0.440 43 c N 0.779 119.358 118.600 -0.035 0.000 2.429 43 c HA -0.054 4.516 4.570 -0.000 0.000 0.277 43 c C 2.894 176.940 174.090 -0.073 0.000 1.262 43 c CA 1.118 57.409 56.329 -0.064 0.000 1.733 43 c CB -0.896 41.549 42.510 -0.108 0.000 2.010 43 c HN 0.553 nan 8.230 nan 0.000 0.483 44 A N -0.748 122.023 122.820 -0.083 0.000 1.969 44 A HA 0.293 4.613 4.320 -0.000 0.000 0.218 44 A C 2.009 179.574 177.584 -0.032 0.000 1.169 44 A CA 1.896 53.889 52.037 -0.073 0.000 0.635 44 A CB -1.189 17.759 19.000 -0.087 0.000 0.810 44 A HN 1.802 nan 8.150 nan 0.000 0.445 45 G N -1.526 107.265 108.800 -0.015 0.000 2.182 45 G HA2 0.022 3.982 3.960 -0.000 0.000 0.248 45 G HA3 0.022 3.982 3.960 -0.000 0.000 0.248 45 G C 0.216 175.101 174.900 -0.024 0.000 1.042 45 G CA 0.781 45.870 45.100 -0.018 0.000 0.775 45 G HN 1.958 nan 8.290 nan 0.000 0.501 46 V N -4.332 115.583 119.914 0.001 0.000 3.182 46 V HA 1.055 5.175 4.120 -0.000 0.000 0.308 46 V C -0.046 176.002 176.094 -0.078 0.000 1.240 46 V CA -0.449 61.830 62.300 -0.035 0.000 1.063 46 V CB 1.784 33.600 31.823 -0.012 0.000 1.076 46 V HN 2.028 nan 8.190 nan 0.000 0.446 47 A N 1.306 124.000 122.820 -0.210 0.000 2.498 47 A HA 0.920 5.240 4.320 -0.000 0.000 0.298 47 A C -1.500 175.891 177.584 -0.322 0.000 1.075 47 A CA -0.739 51.070 52.037 -0.380 0.000 0.714 47 A CB 2.026 20.707 19.000 -0.532 0.000 1.299 47 A HN 1.238 nan 8.150 nan 0.000 0.407 48 L N 1.744 122.745 121.223 -0.370 0.000 2.408 48 L HA 0.765 5.105 4.340 -0.000 0.000 0.268 48 L C -0.302 176.631 176.870 0.106 0.000 0.986 48 L CA -0.168 54.485 54.840 -0.312 0.000 0.820 48 L CB 2.121 43.771 42.059 -0.682 0.000 1.303 48 L HN 1.124 nan 8.230 nan 0.000 0.411 49 S N 4.169 119.944 115.700 0.124 0.000 2.607 49 S HA 0.750 5.220 4.470 -0.000 0.000 0.273 49 S C -1.038 173.701 174.600 0.232 0.000 1.148 49 S CA -0.932 57.441 58.200 0.288 0.000 0.833 49 S CB 2.895 66.180 63.200 0.141 0.000 1.130 49 S HN 0.729 nan 8.310 nan 0.000 0.470 50 R N 0.293 120.930 120.500 0.228 0.000 2.538 50 R HA 0.701 5.041 4.340 -0.000 0.000 0.292 50 R C -1.413 174.941 176.300 0.090 0.000 1.008 50 R CA -0.473 55.731 56.100 0.173 0.000 0.896 50 R CB 1.732 32.200 30.300 0.280 0.000 1.187 50 R HN 1.034 nan 8.270 nan 0.000 0.440 51 A N 2.792 125.659 122.820 0.079 0.000 2.318 51 A HA 0.575 4.895 4.320 -0.000 0.000 0.324 51 A C -0.835 176.792 177.584 0.072 0.000 1.170 51 A CA -0.510 51.565 52.037 0.063 0.000 0.810 51 A CB 1.761 20.808 19.000 0.079 0.000 1.198 51 A HN 0.622 nan 8.150 nan 0.000 0.484 52 T N 3.591 118.180 114.554 0.058 0.000 2.786 52 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 52 T C -0.492 174.241 174.700 0.056 0.000 0.992 52 T CA -0.153 61.984 62.100 0.062 0.000 0.954 52 T CB 0.392 69.292 68.868 0.054 0.000 0.934 52 T HN 0.459 nan 8.240 nan 0.000 0.440 53 L N 3.781 125.045 121.223 0.069 0.000 2.298 53 L HA 0.450 4.790 4.340 -0.000 0.000 0.284 53 L C 0.539 177.433 176.870 0.039 0.000 1.013 53 L CA -1.142 53.735 54.840 0.062 0.000 0.824 53 L CB 1.254 43.368 42.059 0.091 0.000 1.221 53 L HN 0.416 nan 8.230 nan 0.000 0.418 54 Q N 2.137 121.951 119.800 0.024 0.000 2.544 54 Q HA 0.198 4.538 4.340 -0.000 0.000 0.194 54 Q C 0.158 176.151 176.000 -0.012 0.000 1.104 54 Q CA -0.349 55.461 55.803 0.011 0.000 1.131 54 Q CB 0.643 29.389 28.738 0.012 0.000 1.210 54 Q HN 0.446 nan 8.270 nan 0.000 0.639 55 R N 1.028 121.521 120.500 -0.012 0.000 2.484 55 R HA -0.091 4.249 4.340 -0.000 0.000 0.293 55 R C -0.462 175.818 176.300 -0.032 0.000 1.023 55 R CA 0.729 56.811 56.100 -0.030 0.000 1.037 55 R CB -0.390 29.907 30.300 -0.007 0.000 0.951 55 R HN 0.703 nan 8.270 nan 0.000 0.418 56 N N 0.951 119.592 118.700 -0.098 0.000 2.747 56 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 56 N C -1.298 174.243 175.510 0.052 0.000 1.107 56 N CA 0.479 53.514 53.050 -0.024 0.000 0.707 56 N CB -0.586 37.961 38.487 0.100 0.000 1.054 56 N HN 0.680 nan 8.380 nan 0.000 0.555 57 A N 0.510 123.299 122.820 -0.052 0.000 2.301 57 A HA 0.652 4.972 4.320 -0.000 0.000 0.312 57 A C -0.027 177.667 177.584 0.183 0.000 1.182 57 A CA -0.402 51.675 52.037 0.067 0.000 0.826 57 A CB 0.889 19.914 19.000 0.042 0.000 1.134 57 A HN 0.277 nan 8.150 nan 0.000 0.501 58 L N 2.789 124.171 121.223 0.265 0.000 2.294 58 L HA 0.464 4.804 4.340 -0.000 0.000 0.283 58 L C 0.190 177.212 176.870 0.253 0.000 1.015 58 L CA -0.855 54.191 54.840 0.343 0.000 0.831 58 L CB 1.107 43.313 42.059 0.245 0.000 1.217 58 L HN 0.907 nan 8.230 nan 0.000 0.420 59 R N 5.185 125.862 120.500 0.295 0.000 2.387 59 R HA 0.129 4.469 4.340 -0.000 0.000 0.321 59 R C -0.090 176.421 176.300 0.353 0.000 1.174 59 R CA -0.054 56.223 56.100 0.295 0.000 1.002 59 R CB -0.054 30.430 30.300 0.306 0.000 1.028 59 R HN 0.520 nan 8.270 nan 0.000 0.482 60 R N 5.056 125.754 120.500 0.330 0.000 2.698 60 R HA 0.037 4.377 4.340 -0.000 0.000 0.266 60 R C -1.981 174.592 176.300 0.455 0.000 1.026 60 R CA -1.242 55.062 56.100 0.340 0.000 1.102 60 R CB 0.029 30.519 30.300 0.317 0.000 0.978 60 R HN 0.497 nan 8.270 nan 0.000 0.436 61 P HA -0.075 nan 4.420 nan 0.000 0.262 61 P C -1.349 176.161 177.300 0.349 0.000 1.182 61 P CA 0.678 63.983 63.100 0.342 0.000 0.761 61 P CB 0.218 32.080 31.700 0.271 0.000 0.795 62 Y N 1.929 122.307 120.300 0.129 0.000 2.625 62 Y HA 0.749 5.299 4.550 -0.000 0.000 0.338 62 Y C -1.224 174.757 175.900 0.134 0.000 1.123 62 Y CA -1.698 56.352 58.100 -0.082 0.000 1.046 62 Y CB 0.958 38.997 38.460 -0.703 0.000 1.299 62 Y HN 0.506 nan 8.280 nan 0.000 0.464 63 Y N -0.572 119.772 120.300 0.073 0.000 2.634 63 Y HA 0.881 5.431 4.550 -0.000 0.000 0.340 63 Y C -0.833 175.233 175.900 0.278 0.000 1.058 63 Y CA -1.120 56.991 58.100 0.019 0.000 1.081 63 Y CB 1.924 40.343 38.460 -0.069 0.000 1.295 63 Y HN 0.856 nan 8.280 nan 0.000 0.487 64 S N 0.105 115.992 115.700 0.312 0.000 2.579 64 S HA 0.277 4.747 4.470 -0.000 0.000 0.272 64 S C -0.637 174.105 174.600 0.237 0.000 1.141 64 S CA -0.782 57.611 58.200 0.320 0.000 0.843 64 S CB 0.987 64.350 63.200 0.272 0.000 1.122 64 S HN 0.942 nan 8.310 nan 0.000 0.468 65 N N 1.867 120.716 118.700 0.248 0.000 2.362 65 N HA 0.291 5.031 4.740 -0.000 0.000 0.211 65 N C -0.096 175.468 175.510 0.091 0.000 1.170 65 N CA -0.077 53.063 53.050 0.149 0.000 0.828 65 N CB 0.309 38.904 38.487 0.180 0.000 1.034 65 N HN 0.614 nan 8.380 nan 0.000 0.475 66 A N 0.486 123.353 122.820 0.078 0.000 2.587 66 A HA 0.651 4.971 4.320 -0.000 0.000 0.293 66 A C -3.016 174.583 177.584 0.025 0.000 1.087 66 A CA -1.413 50.646 52.037 0.036 0.000 0.692 66 A CB 1.273 20.276 19.000 0.005 0.000 1.291 66 A HN -0.015 nan 8.150 nan 0.000 0.407 67 P HA 0.300 nan 4.420 nan 0.000 0.269 67 P C -0.868 176.413 177.300 -0.032 0.000 1.209 67 P CA 0.231 63.333 63.100 0.004 0.000 0.776 67 P CB 0.429 32.143 31.700 0.023 0.000 0.876 68 Q N 0.780 120.540 119.800 -0.067 0.000 2.365 68 Q HA 0.424 4.764 4.340 -0.000 0.000 0.269 68 Q C -0.689 175.236 176.000 -0.125 0.000 1.061 68 Q CA -0.613 55.124 55.803 -0.110 0.000 0.816 68 Q CB 2.354 31.005 28.738 -0.144 0.000 1.325 68 Q HN 0.395 nan 8.270 nan 0.000 0.446 69 E N 2.524 122.652 120.200 -0.119 0.000 2.218 69 E HA 0.433 4.782 4.350 -0.000 0.000 0.263 69 E C -1.339 175.238 176.600 -0.038 0.000 0.879 69 E CA -0.416 55.961 56.400 -0.038 0.000 0.762 69 E CB 1.275 31.037 29.700 0.104 0.000 1.166 69 E HN 0.481 nan 8.360 nan 0.000 0.415 70 I N 4.150 124.700 120.570 -0.033 0.000 2.389 70 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 70 I C -0.795 175.397 176.117 0.125 0.000 0.999 70 I CA -0.864 60.422 61.300 -0.023 0.000 1.129 70 I CB 1.128 39.001 38.000 -0.213 0.000 1.288 70 I HN 0.439 nan 8.210 nan 0.000 0.444 71 F N 7.579 127.599 119.950 0.117 0.000 2.404 71 F HA 0.489 5.016 4.527 -0.000 0.000 0.354 71 F C -0.096 175.735 175.800 0.052 0.000 1.122 71 F CA -0.880 57.184 58.000 0.106 0.000 1.080 71 F CB 0.824 39.929 39.000 0.175 0.000 1.131 71 F HN 0.184 nan 8.300 nan 0.000 0.471 72 I N 7.035 127.169 120.570 -0.727 0.000 2.372 72 I HA 0.005 4.175 4.170 -0.000 0.000 0.298 72 I C 1.254 176.995 176.117 -0.627 0.000 1.137 72 I CA 0.476 61.471 61.300 -0.509 0.000 1.314 72 I CB 0.383 38.211 38.000 -0.287 0.000 1.444 72 I HN 0.814 nan 8.210 nan 0.000 0.541 73 Q N 5.555 125.237 119.800 -0.197 0.000 2.172 73 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 73 Q C 0.498 176.543 176.000 0.076 0.000 0.964 73 Q CA 1.175 57.032 55.803 0.091 0.000 0.855 73 Q CB 0.662 29.599 28.738 0.331 0.000 0.918 73 Q HN 0.738 nan 8.270 nan 0.000 0.444 74 Q N -1.471 118.361 119.800 0.052 0.000 2.426 74 Q HA 0.473 4.813 4.340 -0.000 0.000 0.278 74 Q C -1.178 174.879 176.000 0.095 0.000 1.007 74 Q CA 0.052 55.900 55.803 0.075 0.000 0.850 74 Q CB 1.869 30.665 28.738 0.096 0.000 1.427 74 Q HN 0.384 nan 8.270 nan 0.000 0.391 75 G N 2.038 110.886 108.800 0.081 0.000 2.710 75 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.668 75 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.668 75 G C -1.424 173.527 174.900 0.086 0.000 1.320 75 G CA -0.357 44.794 45.100 0.086 0.000 0.860 75 G HN 0.720 nan 8.290 nan 0.000 0.538 76 N N -0.748 117.924 118.700 -0.047 0.000 2.329 76 N HA 0.854 5.594 4.740 -0.000 0.000 0.282 76 N C 0.422 175.497 175.510 -0.726 0.000 1.198 76 N CA 0.263 53.092 53.050 -0.368 0.000 0.790 76 N CB 2.110 40.424 38.487 -0.287 0.000 1.579 76 N HN 1.585 nan 8.380 nan 0.000 0.475 77 G N -0.500 107.328 108.800 -1.620 0.000 2.450 77 G HA2 0.342 4.302 3.960 -0.000 0.000 0.273 77 G HA3 0.342 4.302 3.960 -0.000 0.000 0.273 77 G C -2.154 172.064 174.900 -1.137 0.000 1.221 77 G CA -0.469 43.940 45.100 -1.152 0.000 0.900 77 G HN 0.344 nan 8.290 nan 0.000 0.483 78 Y N -0.461 119.838 120.300 -0.002 0.000 2.524 78 Y HA 0.763 5.313 4.550 -0.000 0.000 0.344 78 Y C -0.156 175.950 175.900 0.344 0.000 1.012 78 Y CA -0.716 57.496 58.100 0.187 0.000 1.068 78 Y CB 2.390 40.989 38.460 0.232 0.000 1.249 78 Y HN 0.714 nan 8.280 nan 0.000 0.468 79 F N -0.983 118.970 119.950 0.005 0.000 2.631 79 F HA 0.981 5.508 4.527 -0.000 0.000 0.308 79 F C -0.700 174.474 175.800 -1.042 0.000 1.097 79 F CA -1.265 56.359 58.000 -0.628 0.000 0.952 79 F CB 1.557 40.427 39.000 -0.217 0.000 1.307 79 F HN 0.593 nan 8.300 nan 0.000 0.450 80 G N 2.180 109.948 108.800 -1.721 0.000 2.612 80 G HA2 0.683 4.643 3.960 -0.000 0.000 0.298 80 G HA3 0.683 4.643 3.960 -0.000 0.000 0.298 80 G C -1.958 172.717 174.900 -0.375 0.000 1.336 80 G CA -1.184 43.333 45.100 -0.972 0.000 0.953 80 G HN 0.739 nan 8.290 nan 0.000 0.482 81 M N 0.953 120.593 119.600 0.067 0.000 2.457 81 M HA 0.394 4.874 4.480 -0.000 0.000 0.300 81 M C -0.948 175.434 176.300 0.137 0.000 1.141 81 M CA -0.920 54.458 55.300 0.131 0.000 0.901 81 M CB 2.896 35.629 32.600 0.220 0.000 1.687 81 M HN 0.174 nan 8.290 nan 0.000 0.449 82 V N 3.215 123.128 119.914 -0.001 0.000 2.328 82 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 82 V C -1.046 174.959 176.094 -0.149 0.000 1.021 82 V CA -0.292 62.028 62.300 0.034 0.000 0.838 82 V CB 0.472 32.337 31.823 0.070 0.000 0.999 82 V HN 0.576 nan 8.190 nan 0.000 0.447 83 F N 6.338 126.307 119.950 0.032 0.000 2.361 83 F HA 0.452 4.979 4.527 -0.000 0.000 0.364 83 F C -1.895 173.907 175.800 0.002 0.000 1.120 83 F CA -2.539 55.462 58.000 0.002 0.000 1.102 83 F CB 1.282 40.271 39.000 -0.019 0.000 1.183 83 F HN 0.337 nan 8.300 nan 0.000 0.476 84 P HA 0.089 nan 4.420 nan 0.000 0.262 84 P C 0.300 177.651 177.300 0.085 0.000 1.182 84 P CA 0.513 63.651 63.100 0.063 0.000 0.761 84 P CB 0.470 32.180 31.700 0.017 0.000 0.795 85 G N 2.084 110.922 108.800 0.063 0.000 2.422 85 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.290 85 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.290 85 G C -0.321 174.612 174.900 0.055 0.000 1.059 85 G CA -0.525 44.605 45.100 0.051 0.000 1.242 85 G HN 0.707 nan 8.290 nan 0.000 0.520 86 c N 1.488 120.122 118.600 0.058 0.000 2.752 86 c HA 0.539 5.109 4.570 -0.000 0.000 0.360 86 c C -1.728 172.380 174.090 0.031 0.000 1.081 86 c CA -1.150 55.204 56.329 0.041 0.000 1.272 86 c CB 1.774 44.322 42.510 0.064 0.000 1.754 86 c HN 0.648 nan 8.230 nan 0.000 0.483 87 P HA 0.112 nan 4.420 nan 0.000 0.266 87 P C 0.012 177.313 177.300 0.000 0.000 1.186 87 P CA 0.603 63.703 63.100 -0.000 0.000 0.767 87 P CB 0.638 32.331 31.700 -0.013 0.000 0.820 88 E N -0.395 119.799 120.200 -0.010 0.000 2.819 88 E HA 0.589 4.939 4.350 -0.000 0.000 0.241 88 E C 0.022 176.586 176.600 -0.060 0.000 0.987 88 E CA -0.633 55.753 56.400 -0.024 0.000 1.024 88 E CB 0.901 30.584 29.700 -0.029 0.000 1.448 88 E HN 0.594 nan 8.360 nan 0.000 0.484 107 R N -0.059 120.474 120.500 0.056 0.000 2.514 107 R HA 0.678 5.018 4.340 -0.000 0.000 0.301 107 R C -0.326 176.012 176.300 0.063 0.000 0.962 107 R CA -0.632 55.450 56.100 -0.031 0.000 0.882 107 R CB 1.516 31.803 30.300 -0.022 0.000 1.143 107 R HN 0.574 nan 8.270 nan 0.000 0.452 108 H N 0.023 119.109 119.070 0.027 0.000 2.918 108 H HA 0.269 4.825 4.556 -0.000 0.000 0.303 108 H C -1.142 174.226 175.328 0.066 0.000 1.380 108 H CA -1.055 55.023 56.048 0.050 0.000 1.134 108 H CB 0.906 30.699 29.762 0.053 0.000 1.842 108 H HN 0.413 nan 8.280 nan 0.000 0.533 109 Q N 0.561 120.516 119.800 0.259 0.000 2.185 109 Q HA 0.211 4.551 4.340 -0.000 0.000 0.225 109 Q C -0.101 176.045 176.000 0.244 0.000 0.983 109 Q CA -1.147 54.769 55.803 0.189 0.000 0.950 109 Q CB 1.318 30.178 28.738 0.202 0.000 1.176 109 Q HN 0.469 nan 8.270 nan 0.000 0.510 110 K N 0.458 120.946 120.400 0.147 0.000 2.447 110 K HA 0.075 4.395 4.320 -0.000 0.000 0.281 110 K C -0.298 176.347 176.600 0.075 0.000 1.031 110 K CA -0.081 56.266 56.287 0.101 0.000 1.019 110 K CB 0.026 32.544 32.500 0.031 0.000 0.918 110 K HN 0.349 nan 8.250 nan 0.000 0.476 111 V N 2.661 122.633 119.914 0.096 0.000 2.439 111 V HA 0.294 4.414 4.120 -0.000 0.000 0.282 111 V C -0.808 175.206 176.094 -0.133 0.000 1.039 111 V CA -0.515 61.775 62.300 -0.016 0.000 0.913 111 V CB 0.637 32.563 31.823 0.172 0.000 0.983 111 V HN 0.885 nan 8.190 nan 0.000 0.460 112 N N 4.736 123.150 118.700 -0.476 0.000 2.457 112 N HA 0.619 5.359 4.740 -0.000 0.000 0.290 112 N C -1.021 174.304 175.510 -0.309 0.000 1.232 112 N CA -0.984 51.783 53.050 -0.472 0.000 0.852 112 N CB 1.370 39.359 38.487 -0.829 0.000 1.313 112 N HN 0.654 nan 8.380 nan 0.000 0.522 113 R N 0.758 121.151 120.500 -0.177 0.000 2.486 113 R HA 0.454 4.794 4.340 -0.000 0.000 0.286 113 R C -1.002 175.331 176.300 0.055 0.000 0.999 113 R CA -0.479 55.458 56.100 -0.272 0.000 0.993 113 R CB 0.647 30.766 30.300 -0.301 0.000 1.084 113 R HN 0.570 nan 8.270 nan 0.000 0.487 114 F N -0.660 119.311 119.950 0.036 0.000 2.577 114 F HA 0.714 5.241 4.527 -0.000 0.000 0.318 114 F C -0.672 175.113 175.800 -0.025 0.000 1.065 114 F CA -1.429 56.634 58.000 0.104 0.000 0.929 114 F CB 1.271 40.381 39.000 0.184 0.000 1.237 114 F HN 0.350 nan 8.300 nan 0.000 0.468 115 R N 0.228 120.834 120.500 0.176 0.000 2.867 115 R HA 0.397 4.737 4.340 -0.000 0.000 0.268 115 R C -1.183 175.172 176.300 0.093 0.000 1.014 115 R CA -1.235 54.896 56.100 0.050 0.000 0.946 115 R CB 1.305 31.589 30.300 -0.026 0.000 1.208 115 R HN 0.802 nan 8.270 nan 0.000 0.477 116 E N 0.472 120.690 120.200 0.030 0.000 2.708 116 E HA 0.009 4.359 4.350 -0.000 0.000 0.260 116 E C 0.475 177.010 176.600 -0.108 0.000 0.937 116 E CA 1.712 58.088 56.400 -0.039 0.000 0.953 116 E CB 0.112 29.805 29.700 -0.012 0.000 0.915 116 E HN 0.790 nan 8.360 nan 0.000 0.487 117 G N 3.683 112.307 108.800 -0.293 0.000 2.175 117 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 117 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 117 G C -0.181 174.616 174.900 -0.172 0.000 0.982 117 G CA 0.089 45.052 45.100 -0.229 0.000 0.641 117 G HN 0.639 nan 8.290 nan 0.000 0.527 118 D N 0.388 120.654 120.400 -0.222 0.000 2.372 118 D HA 0.476 5.115 4.640 -0.000 0.000 0.243 118 D C 0.557 176.809 176.300 -0.081 0.000 1.121 118 D CA 0.002 53.950 54.000 -0.086 0.000 0.898 118 D CB 0.773 41.566 40.800 -0.012 0.000 1.202 118 D HN 0.062 nan 8.370 nan 0.000 0.428 119 I N 3.393 123.987 120.570 0.039 0.000 2.362 119 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 119 I C 0.041 176.136 176.117 -0.038 0.000 0.994 119 I CA -0.459 60.886 61.300 0.076 0.000 1.158 119 I CB 0.962 39.043 38.000 0.135 0.000 1.315 119 I HN 0.188 nan 8.210 nan 0.000 0.451 120 I N 5.519 126.008 120.570 -0.134 0.000 2.377 120 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 120 I C 0.393 176.373 176.117 -0.228 0.000 0.987 120 I CA -0.685 60.451 61.300 -0.273 0.000 1.185 120 I CB 1.872 39.540 38.000 -0.554 0.000 1.341 120 I HN 0.566 nan 8.210 nan 0.000 0.455 121 A N 6.686 129.405 122.820 -0.169 0.000 2.253 121 A HA 0.644 4.964 4.320 -0.000 0.000 0.316 121 A C -0.486 177.014 177.584 -0.140 0.000 1.327 121 A CA -0.447 51.522 52.037 -0.114 0.000 0.917 121 A CB 0.596 19.575 19.000 -0.034 0.000 1.162 121 A HN 0.486 nan 8.150 nan 0.000 0.535 122 V N 5.883 125.671 119.914 -0.209 0.000 2.311 122 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 122 V C -2.265 173.766 176.094 -0.105 0.000 1.022 122 V CA -1.551 60.616 62.300 -0.222 0.000 0.830 122 V CB 1.003 32.562 31.823 -0.440 0.000 1.012 122 V HN 0.728 nan 8.190 nan 0.000 0.452 123 P HA 0.126 nan 4.420 nan 0.000 0.271 123 P C 0.283 177.583 177.300 0.001 0.000 1.233 123 P CA -0.097 63.024 63.100 0.035 0.000 0.789 123 P CB 0.284 32.053 31.700 0.115 0.000 0.951 124 T N 1.882 116.469 114.554 0.055 0.000 2.822 124 T HA 0.268 4.618 4.350 -0.000 0.000 0.288 124 T C 1.412 176.120 174.700 0.013 0.000 0.991 124 T CA 1.770 63.897 62.100 0.044 0.000 1.176 124 T CB -0.861 68.047 68.868 0.065 0.000 0.951 124 T HN 0.817 nan 8.240 nan 0.000 0.526 125 G N 3.409 112.216 108.800 0.012 0.000 2.199 125 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 125 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 125 G C 0.227 175.032 174.900 -0.158 0.000 0.982 125 G CA -0.512 44.561 45.100 -0.045 0.000 0.632 125 G HN 0.641 nan 8.290 nan 0.000 0.529 126 I N 1.867 122.337 120.570 -0.167 0.000 2.496 126 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 126 I C 1.276 177.290 176.117 -0.171 0.000 1.080 126 I CA -0.801 60.320 61.300 -0.299 0.000 1.404 126 I CB 1.069 38.753 38.000 -0.526 0.000 1.403 126 I HN -0.084 nan 8.210 nan 0.000 0.539 127 V N 7.785 127.616 119.914 -0.138 0.000 2.637 127 V HA 0.109 4.229 4.120 -0.000 0.000 0.296 127 V C -0.176 175.950 176.094 0.053 0.000 1.046 127 V CA 0.008 62.312 62.300 0.007 0.000 1.066 127 V CB 0.757 32.623 31.823 0.071 0.000 0.968 127 V HN 0.535 nan 8.190 nan 0.000 0.483 128 F N 6.368 126.213 119.950 -0.175 0.000 2.569 128 F HA 0.789 5.316 4.527 -0.000 0.000 0.312 128 F C -1.090 174.713 175.800 0.005 0.000 1.109 128 F CA -1.034 56.852 58.000 -0.189 0.000 0.919 128 F CB 1.606 40.387 39.000 -0.365 0.000 1.211 128 F HN 0.645 nan 8.300 nan 0.000 0.446 129 W N 6.311 127.159 121.300 -0.754 0.000 3.107 129 W HA 0.727 5.387 4.660 -0.000 0.000 0.331 129 W C -2.274 173.895 176.519 -0.584 0.000 1.204 129 W CA -1.335 55.709 57.345 -0.503 0.000 1.184 129 W CB 1.460 30.846 29.460 -0.125 0.000 1.421 129 W HN 0.554 nan 8.180 nan 0.000 0.544 130 M N 2.572 122.211 119.600 0.065 0.000 2.591 130 M HA 0.480 4.960 4.480 -0.000 0.000 0.306 130 M C -1.952 174.708 176.300 0.601 0.000 1.190 130 M CA -0.891 54.542 55.300 0.223 0.000 0.889 130 M CB 3.521 36.195 32.600 0.124 0.000 1.728 130 M HN 0.472 nan 8.290 nan 0.000 0.458 131 Y N 1.594 122.215 120.300 0.535 0.000 2.470 131 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 131 Y C -1.412 174.731 175.900 0.405 0.000 1.021 131 Y CA -1.044 57.329 58.100 0.456 0.000 1.025 131 Y CB 1.434 40.184 38.460 0.485 0.000 1.266 131 Y HN 0.641 nan 8.280 nan 0.000 0.448 132 N N 4.083 122.477 118.700 -0.510 0.000 2.446 132 N HA 0.208 4.948 4.740 -0.000 0.000 0.265 132 N C -0.731 174.341 175.510 -0.730 0.000 0.975 132 N CA -0.505 52.309 53.050 -0.393 0.000 0.928 132 N CB 0.925 39.328 38.487 -0.141 0.000 1.160 132 N HN 0.760 nan 8.380 nan 0.000 0.495 133 D N 1.510 121.702 120.400 -0.347 0.000 2.424 133 D HA 0.102 4.742 4.640 -0.000 0.000 0.220 133 D C -0.218 176.069 176.300 -0.023 0.000 1.150 133 D CA 0.140 54.077 54.000 -0.106 0.000 0.831 133 D CB 0.370 41.327 40.800 0.263 0.000 0.981 133 D HN 0.464 nan 8.370 nan 0.000 0.500 134 Q N -0.484 119.280 119.800 -0.060 0.000 2.552 134 Q HA 0.240 4.580 4.340 -0.000 0.000 0.289 134 Q C -0.102 175.884 176.000 -0.023 0.000 1.097 134 Q CA -0.853 54.933 55.803 -0.027 0.000 0.812 134 Q CB 2.024 30.743 28.738 -0.031 0.000 1.460 134 Q HN -0.267 nan 8.270 nan 0.000 0.452 135 D N 0.242 120.638 120.400 -0.007 0.000 2.123 135 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 135 D C -0.153 176.150 176.300 0.005 0.000 0.976 135 D CA 0.953 54.954 54.000 0.001 0.000 0.831 135 D CB 0.178 40.981 40.800 0.006 0.000 0.974 135 D HN 0.430 nan 8.370 nan 0.000 0.469 136 T N 3.501 118.059 114.554 0.007 0.000 2.829 136 T HA 0.134 4.484 4.350 -0.000 0.000 0.293 136 T C -2.386 172.329 174.700 0.025 0.000 0.970 136 T CA -0.943 61.168 62.100 0.018 0.000 1.168 136 T CB 1.133 70.011 68.868 0.017 0.000 0.911 136 T HN 0.006 nan 8.240 nan 0.000 0.535 137 P HA 0.152 nan 4.420 nan 0.000 0.268 137 P C -0.351 176.992 177.300 0.071 0.000 1.205 137 P CA -0.420 62.707 63.100 0.045 0.000 0.771 137 P CB 0.434 32.162 31.700 0.047 0.000 0.858 138 V N 5.316 125.286 119.914 0.094 0.000 2.614 138 V HA 0.170 4.290 4.120 -0.000 0.000 0.291 138 V C 0.607 176.767 176.094 0.110 0.000 1.049 138 V CA 0.250 62.637 62.300 0.146 0.000 1.038 138 V CB 0.170 32.140 31.823 0.245 0.000 0.980 138 V HN 0.373 nan 8.190 nan 0.000 0.481 139 I N 4.400 125.032 120.570 0.103 0.000 2.439 139 I HA 0.662 4.832 4.170 -0.000 0.000 0.285 139 I C -0.019 176.141 176.117 0.072 0.000 1.021 139 I CA -0.419 60.941 61.300 0.100 0.000 1.091 139 I CB 1.713 39.792 38.000 0.131 0.000 1.242 139 I HN 0.652 nan 8.210 nan 0.000 0.439 140 A N 6.306 129.159 122.820 0.056 0.000 2.319 140 A HA 0.705 5.025 4.320 -0.000 0.000 0.310 140 A C -0.750 176.869 177.584 0.058 0.000 1.152 140 A CA -0.617 51.429 52.037 0.015 0.000 0.783 140 A CB 1.656 20.627 19.000 -0.048 0.000 1.184 140 A HN 0.574 nan 8.150 nan 0.000 0.474 141 V N 1.863 121.829 119.914 0.086 0.000 2.427 141 V HA 0.809 4.929 4.120 -0.000 0.000 0.286 141 V C -0.254 175.815 176.094 -0.041 0.000 1.034 141 V CA -0.088 62.211 62.300 -0.001 0.000 0.893 141 V CB 1.338 33.037 31.823 -0.208 0.000 0.982 141 V HN 0.754 nan 8.190 nan 0.000 0.452 142 S N 6.446 122.058 115.700 -0.147 0.000 2.482 142 S HA 0.688 5.158 4.470 -0.000 0.000 0.303 142 S C -0.630 173.728 174.600 -0.403 0.000 1.091 142 S CA -0.484 57.593 58.200 -0.205 0.000 1.057 142 S CB 1.472 64.638 63.200 -0.058 0.000 1.031 142 S HN 0.984 nan 8.310 nan 0.000 0.485 143 L N 3.318 124.210 121.223 -0.553 0.000 2.298 143 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 143 L C -0.606 176.100 176.870 -0.274 0.000 1.013 143 L CA -0.045 54.465 54.840 -0.551 0.000 0.824 143 L CB 1.199 42.713 42.059 -0.908 0.000 1.221 143 L HN 0.546 nan 8.230 nan 0.000 0.418 144 T N 2.536 116.973 114.554 -0.195 0.000 2.744 144 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 144 T C -0.383 174.240 174.700 -0.128 0.000 0.957 144 T CA -0.147 61.874 62.100 -0.131 0.000 1.002 144 T CB 0.759 69.549 68.868 -0.130 0.000 0.919 144 T HN 0.461 nan 8.240 nan 0.000 0.468 145 D N 3.570 123.920 120.400 -0.083 0.000 2.563 145 D HA 0.227 4.867 4.640 -0.000 0.000 0.222 145 D C 1.227 177.498 176.300 -0.048 0.000 1.145 145 D CA -0.496 53.469 54.000 -0.058 0.000 1.001 145 D CB -0.290 40.492 40.800 -0.030 0.000 1.049 145 D HN 0.484 nan 8.370 nan 0.000 0.515 146 I N 1.776 122.304 120.570 -0.071 0.000 2.208 146 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 146 I C 2.471 178.567 176.117 -0.035 0.000 1.097 146 I CA 0.951 62.213 61.300 -0.063 0.000 1.363 146 I CB -0.204 37.740 38.000 -0.093 0.000 1.051 146 I HN 0.365 nan 8.210 nan 0.000 0.413 147 R N 1.021 121.503 120.500 -0.031 0.000 2.357 147 R HA 0.002 4.342 4.340 -0.000 0.000 0.202 147 R C 1.124 177.417 176.300 -0.012 0.000 1.047 147 R CA 0.311 56.399 56.100 -0.019 0.000 1.034 147 R CB -0.500 29.790 30.300 -0.018 0.000 0.875 147 R HN 0.187 nan 8.270 nan 0.000 0.473 148 S N 0.565 116.260 115.700 -0.010 0.000 2.552 148 S HA -0.056 4.414 4.470 -0.000 0.000 0.289 148 S C 1.067 175.666 174.600 -0.003 0.000 1.304 148 S CA -0.002 58.197 58.200 -0.002 0.000 1.063 148 S CB 1.260 64.464 63.200 0.006 0.000 0.848 148 S HN 0.427 nan 8.310 nan 0.000 0.499 149 S N 3.306 119.002 115.700 -0.006 0.000 2.469 149 S HA -0.060 4.410 4.470 -0.000 0.000 0.238 149 S C 1.465 176.058 174.600 -0.011 0.000 0.998 149 S CA 1.035 59.227 58.200 -0.013 0.000 0.957 149 S CB -0.473 62.713 63.200 -0.023 0.000 0.764 149 S HN 0.783 nan 8.310 nan 0.000 0.514 150 N N 1.946 120.644 118.700 -0.002 0.000 2.398 150 N HA 0.038 4.777 4.740 -0.000 0.000 0.188 150 N C 0.070 175.589 175.510 0.016 0.000 1.122 150 N CA 0.170 53.224 53.050 0.007 0.000 0.866 150 N CB -0.338 38.166 38.487 0.029 0.000 0.970 150 N HN 0.372 nan 8.380 nan 0.000 0.462 151 N N 1.547 120.255 118.700 0.013 0.000 2.500 151 N HA 0.079 4.819 4.740 -0.000 0.000 0.236 151 N C 0.214 175.734 175.510 0.017 0.000 1.022 151 N CA 0.011 53.073 53.050 0.020 0.000 0.935 151 N CB 0.475 38.970 38.487 0.014 0.000 1.147 151 N HN 0.009 nan 8.380 nan 0.000 0.512 152 Q N 2.605 122.418 119.800 0.022 0.000 2.320 152 Q HA 0.179 4.519 4.340 -0.000 0.000 0.201 152 Q C 0.512 176.528 176.000 0.028 0.000 0.910 152 Q CA 0.093 55.907 55.803 0.019 0.000 0.946 152 Q CB 0.660 29.407 28.738 0.015 0.000 1.062 152 Q HN 0.609 nan 8.270 nan 0.000 0.503 153 L N 0.327 121.573 121.223 0.039 0.000 2.718 153 L HA 0.126 4.466 4.340 -0.000 0.000 0.147 153 L C 0.671 177.558 176.870 0.029 0.000 1.748 153 L CA -0.222 54.646 54.840 0.047 0.000 2.748 153 L CB -0.096 42.010 42.059 0.077 0.000 2.984 153 L HN 0.157 nan 8.230 nan 0.000 0.700 154 D N -2.430 117.985 120.400 0.025 0.000 2.668 154 D HA 0.092 4.732 4.640 -0.000 0.000 0.249 154 D C 0.337 176.634 176.300 -0.006 0.000 1.150 154 D CA -0.543 53.463 54.000 0.010 0.000 1.090 154 D CB 0.460 41.266 40.800 0.011 0.000 1.244 154 D HN 0.226 nan 8.370 nan 0.000 0.636 155 Q N -1.318 118.474 119.800 -0.015 0.000 2.444 155 Q HA 0.114 4.454 4.340 -0.000 0.000 0.206 155 Q C 0.014 175.976 176.000 -0.064 0.000 0.948 155 Q CA 0.233 56.016 55.803 -0.034 0.000 0.946 155 Q CB 0.103 28.825 28.738 -0.026 0.000 1.027 155 Q HN 0.334 nan 8.270 nan 0.000 0.513 156 M N 2.111 121.679 119.600 -0.053 0.000 2.162 156 M HA 0.238 4.718 4.480 -0.000 0.000 0.356 156 M C -2.256 173.961 176.300 -0.138 0.000 1.303 156 M CA -2.390 52.862 55.300 -0.080 0.000 1.116 156 M CB 0.483 33.068 32.600 -0.025 0.000 1.632 156 M HN -0.156 nan 8.290 nan 0.000 0.469 157 P HA 0.227 nan 4.420 nan 0.000 0.268 157 P C -0.823 176.357 177.300 -0.201 0.000 1.204 157 P CA 0.153 62.971 63.100 -0.470 0.000 0.768 157 P CB 0.582 31.466 31.700 -1.359 0.000 0.842 158 R N 2.308 122.786 120.500 -0.037 0.000 2.673 158 R HA 0.557 4.897 4.340 -0.000 0.000 0.281 158 R C -0.083 176.284 176.300 0.113 0.000 0.991 158 R CA -0.779 55.332 56.100 0.019 0.000 0.896 158 R CB 2.669 32.926 30.300 -0.072 0.000 1.201 158 R HN 0.427 nan 8.270 nan 0.000 0.457 159 R N 1.814 122.326 120.500 0.019 0.000 2.621 159 R HA 0.436 4.776 4.340 -0.000 0.000 0.292 159 R C -1.289 174.853 176.300 -0.263 0.000 0.969 159 R CA -0.657 55.456 56.100 0.022 0.000 0.887 159 R CB 1.549 31.851 30.300 0.003 0.000 1.180 159 R HN 0.318 nan 8.270 nan 0.000 0.450 160 F N 2.670 122.389 119.950 -0.385 0.000 2.375 160 F HA 0.357 4.884 4.527 -0.000 0.000 0.361 160 F C -0.412 175.158 175.800 -0.384 0.000 1.117 160 F CA -0.823 56.875 58.000 -0.503 0.000 1.037 160 F CB 0.711 38.989 39.000 -1.203 0.000 1.192 160 F HN 0.340 nan 8.300 nan 0.000 0.452 161 Y N 3.369 123.695 120.300 0.044 0.000 2.313 161 Y HA 0.255 4.805 4.550 -0.000 0.000 0.332 161 Y C 1.299 177.282 175.900 0.138 0.000 1.071 161 Y CA -0.496 57.682 58.100 0.131 0.000 1.169 161 Y CB 1.131 39.606 38.460 0.025 0.000 1.192 161 Y HN 0.540 nan 8.280 nan 0.000 0.487 162 L N 2.456 123.878 121.223 0.333 0.000 2.275 162 L HA 0.028 4.368 4.340 -0.000 0.000 0.215 162 L C 0.892 177.983 176.870 0.368 0.000 1.119 162 L CA 0.785 55.809 54.840 0.308 0.000 0.790 162 L CB -0.338 41.932 42.059 0.352 0.000 0.919 162 L HN 0.695 nan 8.230 nan 0.000 0.443 163 A N -1.394 121.625 122.820 0.331 0.000 2.593 163 A HA 0.703 5.023 4.320 -0.000 0.000 0.290 163 A C -0.042 177.648 177.584 0.177 0.000 1.126 163 A CA 0.074 52.266 52.037 0.257 0.000 0.695 163 A CB 1.117 20.252 19.000 0.225 0.000 1.290 163 A HN 0.221 nan 8.150 nan 0.000 0.414 164 G N 0.131 109.006 108.800 0.125 0.000 2.627 164 G HA2 0.184 4.144 3.960 -0.000 0.000 0.214 164 G HA3 0.184 4.144 3.960 -0.000 0.000 0.214 164 G C -0.465 174.442 174.900 0.013 0.000 1.331 164 G CA 0.263 45.425 45.100 0.104 0.000 0.891 164 G HN 1.966 nan 8.290 nan 0.000 0.539 165 N N 0.145 118.851 118.700 0.009 0.000 2.636 165 N HA 0.355 5.095 4.740 -0.000 0.000 0.287 165 N C -0.468 175.022 175.510 -0.033 0.000 1.817 165 N CA 0.310 53.338 53.050 -0.038 0.000 0.842 165 N CB -0.158 38.330 38.487 0.001 0.000 1.353 165 N HN 1.043 nan 8.380 nan 0.000 0.500 166 H N -2.092 116.906 119.070 -0.120 0.000 2.797 166 H HA 0.600 5.156 4.556 -0.000 0.000 0.372 166 H C -0.544 174.671 175.328 -0.188 0.000 1.168 166 H CA -0.880 55.069 56.048 -0.166 0.000 1.163 166 H CB 0.993 30.619 29.762 -0.225 0.000 1.778 166 H HN -0.073 nan 8.280 nan 0.000 0.551 167 E N 1.113 121.264 120.200 -0.081 0.000 2.383 167 E HA -0.019 4.331 4.350 -0.000 0.000 0.264 167 E C -0.136 176.407 176.600 -0.094 0.000 1.050 167 E CA -0.670 55.661 56.400 -0.116 0.000 0.896 167 E CB 0.913 30.561 29.700 -0.086 0.000 0.982 167 E HN 0.536 nan 8.360 nan 0.000 0.424 168 Q N 2.267 122.007 119.800 -0.100 0.000 2.340 168 Q HA -0.046 4.294 4.340 -0.000 0.000 0.249 168 Q C 0.040 176.002 176.000 -0.063 0.000 0.957 168 Q CA 0.088 55.890 55.803 -0.003 0.000 0.882 168 Q CB 0.959 29.748 28.738 0.086 0.000 1.235 168 Q HN 0.475 nan 8.270 nan 0.000 0.439 169 E N 2.350 122.459 120.200 -0.152 0.000 2.233 169 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 169 E C 0.530 176.915 176.600 -0.358 0.000 1.004 169 E CA 1.763 57.937 56.400 -0.378 0.000 0.819 169 E CB -0.148 29.123 29.700 -0.715 0.000 0.738 169 E HN 0.555 nan 8.360 nan 0.000 0.478 170 F N -0.826 119.169 119.950 0.076 0.000 2.678 170 F HA 0.269 4.796 4.527 -0.000 0.000 0.305 170 F C 1.552 177.404 175.800 0.088 0.000 1.090 170 F CA -0.394 57.719 58.000 0.187 0.000 1.272 170 F CB -0.007 39.073 39.000 0.133 0.000 1.060 170 F HN -0.029 nan 8.300 nan 0.000 0.576 171 L N 0.769 122.051 121.223 0.098 0.000 2.043 171 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 171 L C 2.282 179.131 176.870 -0.034 0.000 1.075 171 L CA 1.865 56.714 54.840 0.014 0.000 0.752 171 L CB -0.346 41.685 42.059 -0.048 0.000 0.891 171 L HN 0.321 nan 8.230 nan 0.000 0.432 172 Q N -1.858 117.845 119.800 -0.163 0.000 2.508 172 Q HA -0.202 4.138 4.340 -0.000 0.000 0.214 172 Q C 0.935 176.727 176.000 -0.347 0.000 0.979 172 Q CA 1.379 56.999 55.803 -0.305 0.000 0.911 172 Q CB -0.326 28.135 28.738 -0.462 0.000 0.969 172 Q HN 0.550 nan 8.270 nan 0.000 0.504 173 Y N 0.517 120.846 120.300 0.048 0.000 2.467 173 Y HA 0.267 4.817 4.550 -0.000 0.000 0.250 173 Y C 0.796 176.712 175.900 0.027 0.000 1.155 173 Y CA -0.570 57.558 58.100 0.047 0.000 1.249 173 Y CB 0.396 38.903 38.460 0.079 0.000 1.146 173 Y HN 0.094 nan 8.280 nan 0.000 0.524 188 N N -0.698 117.975 118.700 -0.046 0.000 2.143 188 N HA 0.142 4.882 4.740 -0.000 0.000 0.222 188 N C 0.474 175.938 175.510 -0.077 0.000 1.264 188 N CA -0.239 52.759 53.050 -0.087 0.000 0.897 188 N CB 0.549 38.944 38.487 -0.154 0.000 1.092 188 N HN 0.663 nan 8.380 nan 0.000 0.516 189 N N 0.665 119.357 118.700 -0.013 0.000 2.413 189 N HA 0.107 4.847 4.740 -0.000 0.000 0.266 189 N C 0.852 176.409 175.510 0.078 0.000 1.238 189 N CA -0.402 52.681 53.050 0.054 0.000 0.972 189 N CB 1.212 39.779 38.487 0.134 0.000 1.210 189 N HN -0.157 nan 8.380 nan 0.000 0.547 190 I N -2.210 118.397 120.570 0.061 0.000 2.361 190 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 190 I C 1.650 177.845 176.117 0.130 0.000 1.133 190 I CA 1.091 62.417 61.300 0.044 0.000 1.413 190 I CB -0.803 37.215 38.000 0.029 0.000 1.073 190 I HN 0.392 nan 8.210 nan 0.000 0.424 191 F N 1.764 121.902 119.950 0.314 0.000 2.234 191 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 191 F C 2.829 178.802 175.800 0.288 0.000 1.087 191 F CA 1.285 59.506 58.000 0.368 0.000 1.340 191 F CB -1.100 38.048 39.000 0.247 0.000 1.031 191 F HN 0.264 nan 8.300 nan 0.000 0.500 192 S N -0.533 115.355 115.700 0.314 0.000 2.447 192 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 192 S C 2.195 176.860 174.600 0.108 0.000 1.006 192 S CA 0.934 59.242 58.200 0.181 0.000 0.957 192 S CB -1.010 62.250 63.200 0.100 0.000 0.773 192 S HN 0.306 nan 8.310 nan 0.000 0.507 193 G N -0.281 108.546 108.800 0.046 0.000 2.920 193 G HA2 0.292 4.252 3.960 -0.000 0.000 0.208 193 G HA3 0.292 4.252 3.960 -0.000 0.000 0.208 193 G C -0.040 174.722 174.900 -0.229 0.000 1.159 193 G CA -0.248 44.776 45.100 -0.126 0.000 0.784 193 G HN 0.446 nan 8.290 nan 0.000 0.535 194 F N 0.450 120.458 119.950 0.098 0.000 2.470 194 F HA 0.473 5.000 4.527 -0.000 0.000 0.329 194 F C 0.667 176.483 175.800 0.026 0.000 1.072 194 F CA -1.151 56.898 58.000 0.082 0.000 0.989 194 F CB 1.481 40.617 39.000 0.226 0.000 1.193 194 F HN -0.204 nan 8.300 nan 0.000 0.481 195 K N 1.853 122.313 120.400 0.101 0.000 2.414 195 K HA 0.103 4.423 4.320 -0.000 0.000 0.272 195 K C 0.987 177.678 176.600 0.152 0.000 0.993 195 K CA -0.091 56.207 56.287 0.018 0.000 0.964 195 K CB 0.614 33.006 32.500 -0.180 0.000 0.925 195 K HN 0.598 nan 8.250 nan 0.000 0.487 196 R N 1.590 122.161 120.500 0.119 0.000 2.120 196 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 196 R C 1.064 177.458 176.300 0.158 0.000 1.123 196 R CA 1.433 57.613 56.100 0.134 0.000 0.975 196 R CB -0.124 30.228 30.300 0.087 0.000 0.866 196 R HN 0.696 nan 8.270 nan 0.000 0.446 197 D N 0.313 120.808 120.400 0.159 0.000 2.117 197 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 197 D C 1.704 178.185 176.300 0.303 0.000 0.987 197 D CA 1.090 55.206 54.000 0.193 0.000 0.829 197 D CB -0.120 40.787 40.800 0.179 0.000 0.961 197 D HN 0.091 nan 8.370 nan 0.000 0.460 198 F N 1.133 121.128 119.950 0.076 0.000 2.095 198 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 198 F C 2.311 178.122 175.800 0.019 0.000 1.104 198 F CA 0.594 58.621 58.000 0.045 0.000 1.232 198 F CB -0.680 38.366 39.000 0.078 0.000 0.987 198 F HN -0.068 nan 8.300 nan 0.000 0.475 199 L N -0.072 121.322 121.223 0.284 0.000 2.093 199 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 199 L C 2.251 179.253 176.870 0.220 0.000 1.085 199 L CA 1.408 56.397 54.840 0.247 0.000 0.755 199 L CB -1.420 40.801 42.059 0.270 0.000 0.904 199 L HN 0.190 nan 8.230 nan 0.000 0.435 200 E N -0.356 119.941 120.200 0.162 0.000 2.085 200 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 200 E C 1.625 178.280 176.600 0.091 0.000 0.994 200 E CA 1.533 58.003 56.400 0.117 0.000 0.801 200 E CB 0.014 29.770 29.700 0.094 0.000 0.743 200 E HN 0.498 nan 8.360 nan 0.000 0.453 201 D N -0.101 120.337 120.400 0.064 0.000 2.162 201 D HA -0.045 4.595 4.640 -0.000 0.000 0.203 201 D C 1.765 178.034 176.300 -0.052 0.000 0.967 201 D CA 1.083 55.085 54.000 0.004 0.000 0.840 201 D CB -0.236 40.552 40.800 -0.020 0.000 0.972 201 D HN 0.153 nan 8.370 nan 0.000 0.482 202 A N -0.186 122.577 122.820 -0.095 0.000 1.930 202 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 202 A C 1.681 179.072 177.584 -0.321 0.000 1.175 202 A CA 0.905 52.792 52.037 -0.251 0.000 0.627 202 A CB -0.598 18.185 19.000 -0.362 0.000 0.815 202 A HN 0.158 nan 8.150 nan 0.000 0.443 203 F N -1.554 118.360 119.950 -0.061 0.000 2.714 203 F HA 0.206 4.733 4.527 -0.000 0.000 0.294 203 F C 0.891 176.663 175.800 -0.047 0.000 1.120 203 F CA 0.302 58.264 58.000 -0.063 0.000 1.398 203 F CB 0.001 38.945 39.000 -0.093 0.000 1.120 203 F HN 0.291 nan 8.300 nan 0.000 0.589 204 N N 0.760 119.530 118.700 0.118 0.000 2.746 204 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 204 N C -0.991 174.563 175.510 0.073 0.000 1.055 204 N CA 0.779 53.870 53.050 0.069 0.000 0.699 204 N CB -1.089 37.421 38.487 0.039 0.000 0.919 204 N HN 0.176 nan 8.380 nan 0.000 0.548 205 V N -1.864 118.097 119.914 0.078 0.000 3.130 205 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 205 V C 0.557 176.672 176.094 0.034 0.000 1.158 205 V CA -0.783 61.541 62.300 0.039 0.000 1.029 205 V CB 1.741 33.561 31.823 -0.005 0.000 1.057 205 V HN 0.467 nan 8.190 nan 0.000 0.436 206 N N 0.994 119.710 118.700 0.027 0.000 2.326 206 N HA 0.185 4.925 4.740 -0.000 0.000 0.239 206 N C 0.810 176.344 175.510 0.039 0.000 1.301 206 N CA 0.059 53.133 53.050 0.040 0.000 0.909 206 N CB 0.417 38.934 38.487 0.050 0.000 1.156 206 N HN 0.814 nan 8.380 nan 0.000 0.462 207 R N -1.266 119.266 120.500 0.053 0.000 2.152 207 R HA -0.194 4.146 4.340 -0.000 0.000 0.232 207 R C 1.892 178.222 176.300 0.051 0.000 1.117 207 R CA 1.124 57.254 56.100 0.050 0.000 0.981 207 R CB -0.449 29.884 30.300 0.055 0.000 0.870 207 R HN 0.782 nan 8.270 nan 0.000 0.451 208 H N 0.257 119.317 119.070 -0.016 0.000 2.363 208 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 208 H C 1.927 177.227 175.328 -0.046 0.000 1.074 208 H CA 1.681 57.714 56.048 -0.025 0.000 1.354 208 H CB 0.063 29.811 29.762 -0.024 0.000 1.397 208 H HN 0.197 nan 8.280 nan 0.000 0.516 209 I N 0.631 121.083 120.570 -0.198 0.000 2.226 209 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 209 I C 2.681 178.630 176.117 -0.280 0.000 1.100 209 I CA 0.903 62.035 61.300 -0.281 0.000 1.374 209 I CB -0.207 37.687 38.000 -0.175 0.000 1.057 209 I HN 0.099 nan 8.210 nan 0.000 0.413 210 V N 0.748 120.555 119.914 -0.178 0.000 2.407 210 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 210 V C 2.044 178.071 176.094 -0.111 0.000 1.055 210 V CA 1.896 64.113 62.300 -0.138 0.000 1.049 210 V CB -0.687 31.120 31.823 -0.026 0.000 0.662 210 V HN 0.391 nan 8.190 nan 0.000 0.455 211 D N -0.164 120.169 120.400 -0.113 0.000 2.097 211 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 211 D C 2.458 178.689 176.300 -0.115 0.000 0.989 211 D CA 0.994 54.945 54.000 -0.081 0.000 0.827 211 D CB -0.244 40.523 40.800 -0.054 0.000 0.966 211 D HN 0.250 nan 8.370 nan 0.000 0.456 212 R N 0.183 120.548 120.500 -0.225 0.000 2.075 212 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 212 R C 2.314 178.527 176.300 -0.144 0.000 1.126 212 R CA 0.194 56.176 56.100 -0.197 0.000 0.963 212 R CB -1.058 29.063 30.300 -0.298 0.000 0.858 212 R HN 0.228 nan 8.270 nan 0.000 0.435 213 L N 1.755 122.855 121.223 -0.205 0.000 2.129 213 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 213 L C 1.739 178.593 176.870 -0.027 0.000 1.087 213 L CA 1.836 56.538 54.840 -0.230 0.000 0.757 213 L CB -0.251 41.541 42.059 -0.445 0.000 0.896 213 L HN 0.183 nan 8.230 nan 0.000 0.434 214 Q N -1.112 118.694 119.800 0.009 0.000 2.360 214 Q HA 0.203 4.543 4.340 -0.000 0.000 0.202 214 Q C 1.170 177.212 176.000 0.070 0.000 0.915 214 Q CA 0.462 56.327 55.803 0.102 0.000 0.943 214 Q CB 0.280 29.075 28.738 0.095 0.000 1.064 214 Q HN 0.631 nan 8.270 nan 0.000 0.511 215 G N 1.664 110.485 108.800 0.034 0.000 2.203 215 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.263 215 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.263 215 G C 0.711 175.620 174.900 0.016 0.000 1.012 215 G CA 0.743 45.859 45.100 0.026 0.000 0.749 215 G HN 0.340 nan 8.290 nan 0.000 0.512 216 R N -0.423 120.082 120.500 0.009 0.000 2.080 216 R HA -0.084 4.256 4.340 -0.000 0.000 0.236 216 R C 2.023 178.328 176.300 0.009 0.000 1.137 216 R CA 1.726 57.833 56.100 0.010 0.000 0.943 216 R CB -0.219 30.087 30.300 0.010 0.000 0.846 216 R HN 0.385 nan 8.270 nan 0.000 0.431 217 N N 0.610 119.315 118.700 0.007 0.000 2.398 217 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 217 N C -0.293 175.223 175.510 0.010 0.000 1.122 217 N CA 0.238 53.294 53.050 0.012 0.000 0.866 217 N CB 0.290 38.789 38.487 0.020 0.000 0.970 217 N HN 0.302 nan 8.380 nan 0.000 0.462 218 E N 2.054 122.259 120.200 0.010 0.000 2.316 218 E HA -0.010 4.340 4.350 -0.000 0.000 0.275 218 E C -0.720 175.885 176.600 0.010 0.000 1.029 218 E CA -0.671 55.737 56.400 0.012 0.000 0.871 218 E CB 0.564 30.276 29.700 0.021 0.000 1.022 218 E HN 0.171 nan 8.360 nan 0.000 0.418 219 D N 4.886 125.290 120.400 0.006 0.000 2.390 219 D HA -0.072 4.567 4.640 -0.000 0.000 0.249 219 D C 0.447 176.748 176.300 0.002 0.000 1.144 219 D CA -0.200 53.801 54.000 0.001 0.000 0.880 219 D CB 1.041 41.839 40.800 -0.003 0.000 1.182 219 D HN 0.497 nan 8.370 nan 0.000 0.451 220 E N 1.407 121.606 120.200 -0.001 0.000 2.520 220 E HA -0.134 4.216 4.350 -0.000 0.000 0.201 220 E C 0.201 176.796 176.600 -0.008 0.000 1.122 220 E CA 0.407 56.810 56.400 0.004 0.000 0.896 220 E CB -0.115 29.582 29.700 -0.005 0.000 0.891 220 E HN 0.510 nan 8.360 nan 0.000 0.533 221 E N 0.787 120.975 120.200 -0.020 0.000 2.431 221 E HA 0.084 4.434 4.350 -0.000 0.000 0.200 221 E C 1.586 178.155 176.600 -0.051 0.000 0.995 221 E CA 0.149 56.526 56.400 -0.039 0.000 0.915 221 E CB 0.201 29.882 29.700 -0.032 0.000 0.930 221 E HN 0.128 nan 8.360 nan 0.000 0.496 222 K N 0.183 120.562 120.400 -0.034 0.000 2.032 222 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 222 K C 0.948 177.488 176.600 -0.100 0.000 1.048 222 K CA 1.228 57.492 56.287 -0.039 0.000 0.927 222 K CB -0.249 32.246 32.500 -0.007 0.000 0.712 222 K HN 0.251 nan 8.250 nan 0.000 0.441 223 G N -1.554 107.156 108.800 -0.150 0.000 2.693 223 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.226 223 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.226 223 G C 0.568 175.030 174.900 -0.729 0.000 1.354 223 G CA 0.124 44.936 45.100 -0.480 0.000 0.873 223 G HN 0.412 nan 8.290 nan 0.000 0.562 224 A N -0.633 121.550 122.820 -1.062 0.000 1.898 224 A HA 0.365 4.685 4.320 -0.000 0.000 0.216 224 A C 1.460 178.974 177.584 -0.118 0.000 1.181 224 A CA 1.790 53.453 52.037 -0.624 0.000 0.620 224 A CB -0.254 18.471 19.000 -0.458 0.000 0.819 224 A HN 1.082 nan 8.150 nan 0.000 0.442 225 I N 0.545 121.049 120.570 -0.109 0.000 2.312 225 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 225 I C -0.933 175.186 176.117 0.004 0.000 1.008 225 I CA -0.485 60.821 61.300 0.009 0.000 1.226 225 I CB 1.704 39.717 38.000 0.021 0.000 1.371 225 I HN -0.111 nan 8.210 nan 0.000 0.468 226 V N 6.472 126.418 119.914 0.052 0.000 2.628 226 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 226 V C 0.052 176.189 176.094 0.071 0.000 1.045 226 V CA -0.992 61.335 62.300 0.045 0.000 0.905 226 V CB 2.286 34.139 31.823 0.049 0.000 0.997 226 V HN 0.530 nan 8.190 nan 0.000 0.436 227 K N 3.160 123.591 120.400 0.051 0.000 2.349 227 K HA 0.326 4.646 4.320 -0.000 0.000 0.288 227 K C -0.712 175.931 176.600 0.072 0.000 1.058 227 K CA -0.153 56.172 56.287 0.063 0.000 0.953 227 K CB 1.390 33.913 32.500 0.039 0.000 0.997 227 K HN 0.415 nan 8.250 nan 0.000 0.477 228 V N 5.669 125.652 119.914 0.114 0.000 2.353 228 V HA 0.009 4.129 4.120 -0.000 0.000 0.264 228 V C 1.149 177.283 176.094 0.067 0.000 1.049 228 V CA -0.437 61.914 62.300 0.085 0.000 0.896 228 V CB 0.775 32.658 31.823 0.101 0.000 1.025 228 V HN 0.639 nan 8.190 nan 0.000 0.475 229 K N 4.218 124.638 120.400 0.034 0.000 2.066 229 K HA -0.213 4.107 4.320 -0.000 0.000 0.221 229 K C 1.805 178.423 176.600 0.030 0.000 1.056 229 K CA 2.088 58.391 56.287 0.026 0.000 0.950 229 K CB -0.589 31.918 32.500 0.011 0.000 0.726 229 K HN 0.812 nan 8.250 nan 0.000 0.456 230 G N -1.080 107.733 108.800 0.021 0.000 3.605 230 G HA2 0.460 4.420 3.960 -0.000 0.000 0.277 230 G HA3 0.460 4.420 3.960 -0.000 0.000 0.277 230 G C 0.276 175.199 174.900 0.038 0.000 1.093 230 G CA 0.074 45.188 45.100 0.022 0.000 0.821 230 G HN 0.577 nan 8.290 nan 0.000 0.532 231 G N -0.448 108.399 108.800 0.078 0.000 2.782 231 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.228 231 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.228 231 G C -0.268 174.629 174.900 -0.005 0.000 1.372 231 G CA -0.432 44.754 45.100 0.143 0.000 0.862 231 G HN 0.495 nan 8.290 nan 0.000 0.547 232 L N -0.664 120.483 121.223 -0.127 0.000 2.376 232 L HA 0.679 5.019 4.340 -0.000 0.000 0.267 232 L C 1.185 177.915 176.870 -0.234 0.000 1.035 232 L CA -0.507 54.127 54.840 -0.344 0.000 0.800 232 L CB 1.911 43.490 42.059 -0.800 0.000 1.290 232 L HN 0.655 nan 8.230 nan 0.000 0.462 233 S N 1.220 116.768 115.700 -0.252 0.000 3.489 233 S HA 0.348 4.818 4.470 -0.000 0.000 0.227 233 S C 0.005 174.474 174.600 -0.218 0.000 1.360 233 S CA -0.701 57.388 58.200 -0.184 0.000 0.934 233 S CB -1.028 62.083 63.200 -0.149 0.000 1.410 233 S HN 0.277 nan 8.310 nan 0.000 0.483 234 I N 3.062 123.489 120.570 -0.238 0.000 3.058 234 I HA -0.038 4.132 4.170 -0.000 0.000 0.299 234 I C 0.925 176.938 176.117 -0.174 0.000 1.238 234 I CA 1.031 62.142 61.300 -0.314 0.000 1.423 234 I CB 0.324 38.139 38.000 -0.307 0.000 1.330 234 I HN 0.538 nan 8.210 nan 0.000 0.589 235 I N 2.795 123.278 120.570 -0.145 0.000 3.336 235 I HA 0.217 4.387 4.170 -0.000 0.000 0.323 235 I C -0.031 176.104 176.117 0.030 0.000 1.520 235 I CA 0.149 61.436 61.300 -0.022 0.000 0.959 235 I CB -0.169 37.858 38.000 0.044 0.000 1.463 235 I HN 0.461 nan 8.210 nan 0.000 0.571 317 V N 2.153 121.942 119.914 -0.209 0.000 2.612 317 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 317 V C 0.128 175.993 176.094 -0.380 0.000 1.059 317 V CA -0.579 61.579 62.300 -0.236 0.000 0.886 317 V CB 1.139 32.841 31.823 -0.201 0.000 1.007 317 V HN 0.411 nan 8.190 nan 0.000 0.426 318 c N 2.979 121.399 118.600 -0.299 0.000 2.688 318 c HA 0.236 4.806 4.570 -0.000 0.000 0.297 318 c C 1.955 175.890 174.090 -0.258 0.000 1.308 318 c CA 0.475 56.584 56.329 -0.366 0.000 1.726 318 c CB -1.837 40.545 42.510 -0.214 0.000 1.982 318 c HN 0.994 nan 8.230 nan 0.000 0.604 319 T N -2.179 112.245 114.554 -0.216 0.000 3.040 319 T HA 0.377 4.727 4.350 -0.000 0.000 0.250 319 T C 0.806 175.415 174.700 -0.152 0.000 1.058 319 T CA 0.607 62.620 62.100 -0.146 0.000 0.988 319 T CB -0.040 68.767 68.868 -0.100 0.000 0.993 319 T HN 0.457 nan 8.240 nan 0.000 0.519 320 A N 1.796 124.482 122.820 -0.223 0.000 2.531 320 A HA 0.332 4.652 4.320 -0.000 0.000 0.236 320 A C 0.409 177.917 177.584 -0.126 0.000 1.062 320 A CA -0.233 51.687 52.037 -0.196 0.000 0.760 320 A CB -0.036 18.788 19.000 -0.292 0.000 0.995 320 A HN 0.546 nan 8.150 nan 0.000 0.501 321 K N 1.197 121.555 120.400 -0.070 0.000 2.368 321 K HA 0.222 4.541 4.320 -0.000 0.000 0.282 321 K C -0.268 176.332 176.600 0.001 0.000 1.035 321 K CA -0.332 55.945 56.287 -0.016 0.000 0.973 321 K CB 0.272 32.769 32.500 -0.005 0.000 0.957 321 K HN 0.518 nan 8.250 nan 0.000 0.474 322 L N 3.648 124.915 121.223 0.073 0.000 2.808 322 L HA 0.276 4.616 4.340 -0.000 0.000 0.246 322 L C 0.177 177.089 176.870 0.070 0.000 1.153 322 L CA 0.548 55.447 54.840 0.099 0.000 0.956 322 L CB -0.178 42.023 42.059 0.237 0.000 1.270 322 L HN 0.528 nan 8.230 nan 0.000 0.528 323 R N -0.142 120.408 120.500 0.084 0.000 2.668 323 R HA 0.706 5.046 4.340 -0.000 0.000 0.272 323 R C -2.081 174.252 176.300 0.055 0.000 1.019 323 R CA -0.698 55.447 56.100 0.075 0.000 0.894 323 R CB 2.547 32.972 30.300 0.209 0.000 1.228 323 R HN -0.054 nan 8.270 nan 0.000 0.460 324 L N 2.322 123.569 121.223 0.039 0.000 2.611 324 L HA 0.351 4.691 4.340 -0.000 0.000 0.260 324 L C -1.595 175.294 176.870 0.033 0.000 0.924 324 L CA -0.575 54.285 54.840 0.033 0.000 0.901 324 L CB 2.135 44.208 42.059 0.023 0.000 1.369 324 L HN 0.599 nan 8.230 nan 0.000 0.415 325 N N 4.846 123.559 118.700 0.022 0.000 2.444 325 N HA 0.365 5.105 4.740 -0.000 0.000 0.271 325 N C 0.271 175.784 175.510 0.005 0.000 1.069 325 N CA -0.143 52.914 53.050 0.012 0.000 0.965 325 N CB 1.143 39.627 38.487 -0.006 0.000 1.092 325 N HN 0.761 nan 8.380 nan 0.000 0.476 326 I N 0.332 120.918 120.570 0.027 0.000 3.947 326 I HA 0.452 4.622 4.170 -0.000 0.000 0.327 326 I C 0.773 176.789 176.117 -0.168 0.000 1.519 326 I CA -0.728 60.565 61.300 -0.012 0.000 1.122 326 I CB 0.454 38.485 38.000 0.051 0.000 1.146 326 I HN 0.231 nan 8.210 nan 0.000 0.442 327 G N 1.969 110.659 108.800 -0.184 0.000 2.563 327 G HA2 0.360 4.320 3.960 -0.000 0.000 0.283 327 G HA3 0.360 4.320 3.960 -0.000 0.000 0.283 327 G C -1.798 172.947 174.900 -0.259 0.000 1.309 327 G CA -0.966 43.914 45.100 -0.367 0.000 1.022 327 G HN 0.005 nan 8.290 nan 0.000 0.501 328 P HA -0.165 nan 4.420 nan 0.000 0.217 328 P C 2.184 179.439 177.300 -0.076 0.000 1.148 328 P CA 2.095 65.137 63.100 -0.097 0.000 0.828 328 P CB 0.073 31.749 31.700 -0.040 0.000 0.783 329 S N -1.563 114.095 115.700 -0.071 0.000 2.507 329 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 329 S C 1.013 175.578 174.600 -0.058 0.000 0.988 329 S CA 0.359 58.526 58.200 -0.056 0.000 0.944 329 S CB -1.098 62.076 63.200 -0.045 0.000 0.762 329 S HN 0.242 nan 8.310 nan 0.000 0.526 330 S N 0.741 116.400 115.700 -0.067 0.000 2.713 330 S HA 0.610 5.080 4.470 -0.000 0.000 0.283 330 S C -0.152 174.411 174.600 -0.060 0.000 1.161 330 S CA -0.750 57.416 58.200 -0.057 0.000 0.999 330 S CB 1.131 64.300 63.200 -0.052 0.000 1.039 330 S HN 0.188 nan 8.310 nan 0.000 0.548 331 S N 3.315 118.986 115.700 -0.049 0.000 2.488 331 S HA 0.337 4.807 4.470 -0.000 0.000 0.278 331 S C -2.214 172.364 174.600 -0.037 0.000 1.259 331 S CA -0.619 57.552 58.200 -0.048 0.000 1.061 331 S CB -0.213 62.965 63.200 -0.036 0.000 0.910 331 S HN 0.587 nan 8.310 nan 0.000 0.491 332 P HA 0.273 nan 4.420 nan 0.000 0.274 332 P C 0.182 177.488 177.300 0.009 0.000 1.246 332 P CA -0.500 62.602 63.100 0.002 0.000 0.795 332 P CB 0.610 32.341 31.700 0.051 0.000 1.006 333 D N -0.233 120.171 120.400 0.007 0.000 2.277 333 D HA 0.136 4.776 4.640 -0.000 0.000 0.209 333 D C 0.591 176.905 176.300 0.024 0.000 0.970 333 D CA 1.176 55.173 54.000 -0.005 0.000 0.874 333 D CB 0.442 41.214 40.800 -0.047 0.000 0.982 333 D HN 0.288 nan 8.370 nan 0.000 0.504 334 I N 0.248 120.849 120.570 0.053 0.000 2.533 334 I HA 0.241 4.410 4.170 -0.000 0.000 0.290 334 I C -1.526 174.689 176.117 0.163 0.000 1.056 334 I CA -0.998 60.360 61.300 0.096 0.000 1.057 334 I CB 2.576 40.630 38.000 0.090 0.000 1.240 334 I HN -0.206 nan 8.210 nan 0.000 0.423 335 Y N 7.020 127.334 120.300 0.023 0.000 2.331 335 Y HA 0.476 5.026 4.550 -0.000 0.000 0.326 335 Y C -1.245 174.651 175.900 -0.006 0.000 1.020 335 Y CA -0.722 57.382 58.100 0.006 0.000 1.136 335 Y CB 1.296 39.762 38.460 0.010 0.000 1.157 335 Y HN 0.524 nan 8.280 nan 0.000 0.444 336 N N 7.995 126.255 118.700 -0.732 0.000 2.399 336 N HA 0.383 5.123 4.740 -0.000 0.000 0.284 336 N C -2.525 172.492 175.510 -0.822 0.000 1.025 336 N CA -2.421 50.221 53.050 -0.680 0.000 0.885 336 N CB 2.778 40.953 38.487 -0.521 0.000 1.339 336 N HN 0.336 nan 8.380 nan 0.000 0.487 337 P HA -0.074 nan 4.420 nan 0.000 0.217 337 P C 0.081 177.370 177.300 -0.019 0.000 1.148 337 P CA 1.329 64.279 63.100 -0.250 0.000 0.828 337 P CB 0.438 32.110 31.700 -0.047 0.000 0.783 338 E N -2.223 117.914 120.200 -0.105 0.000 2.585 338 E HA 0.366 4.716 4.350 -0.000 0.000 0.206 338 E C 0.829 177.412 176.600 -0.028 0.000 1.007 338 E CA -0.110 56.314 56.400 0.039 0.000 1.028 338 E CB 0.569 30.252 29.700 -0.028 0.000 1.087 338 E HN 0.147 nan 8.360 nan 0.000 0.455 339 A N -0.651 121.989 122.820 -0.300 0.000 1.786 339 A HA 0.644 4.964 4.320 -0.000 0.000 0.208 339 A C 1.042 178.184 177.584 -0.737 0.000 1.787 339 A CA 0.728 52.518 52.037 -0.412 0.000 1.125 339 A CB 0.773 19.554 19.000 -0.363 0.000 1.082 339 A HN 0.307 nan 8.150 nan 0.000 0.534 340 G N -0.486 107.857 108.800 -0.762 0.000 2.470 340 G HA2 0.485 4.445 3.960 -0.000 0.000 0.145 340 G HA3 0.485 4.445 3.960 -0.000 0.000 0.145 340 G C -1.147 173.619 174.900 -0.223 0.000 1.223 340 G CA 0.221 44.977 45.100 -0.573 0.000 1.058 340 G HN 1.280 nan 8.290 nan 0.000 0.469 341 R N -1.267 119.224 120.500 -0.015 0.000 2.690 341 R HA 0.757 5.097 4.340 -0.000 0.000 0.269 341 R C -1.777 174.586 176.300 0.105 0.000 1.037 341 R CA -0.986 55.182 56.100 0.112 0.000 0.877 341 R CB 1.254 31.707 30.300 0.255 0.000 1.255 341 R HN 0.655 nan 8.270 nan 0.000 0.467 342 I N 1.222 121.851 120.570 0.098 0.000 2.582 342 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 342 I C -0.794 175.328 176.117 0.008 0.000 1.066 342 I CA -0.841 60.484 61.300 0.043 0.000 1.053 342 I CB 1.849 39.857 38.000 0.013 0.000 1.241 342 I HN 0.630 nan 8.210 nan 0.000 0.421 343 K N 4.065 124.458 120.400 -0.012 0.000 2.507 343 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 343 K C -0.887 175.681 176.600 -0.053 0.000 0.943 343 K CA -0.265 56.004 56.287 -0.030 0.000 0.794 343 K CB 2.378 34.861 32.500 -0.028 0.000 1.188 343 K HN 0.865 nan 8.250 nan 0.000 0.428 344 T N -0.662 113.851 114.554 -0.068 0.000 2.887 344 T HA 0.558 4.908 4.350 -0.000 0.000 0.288 344 T C -0.825 173.846 174.700 -0.049 0.000 1.021 344 T CA -0.796 61.258 62.100 -0.077 0.000 1.000 344 T CB 1.741 70.543 68.868 -0.110 0.000 1.034 344 T HN 0.174 nan 8.240 nan 0.000 0.467 345 V N 3.524 123.415 119.914 -0.038 0.000 2.487 345 V HA 0.802 4.922 4.120 -0.000 0.000 0.298 345 V C -0.024 176.062 176.094 -0.014 0.000 1.028 345 V CA 0.191 62.481 62.300 -0.017 0.000 0.860 345 V CB 1.421 33.246 31.823 0.003 0.000 0.991 345 V HN 1.448 nan 8.190 nan 0.000 0.427 346 T N 2.017 116.565 114.554 -0.010 0.000 2.773 346 T HA 0.392 4.742 4.350 -0.000 0.000 0.278 346 T C 1.211 175.917 174.700 0.010 0.000 1.011 346 T CA 0.121 62.219 62.100 -0.003 0.000 1.014 346 T CB 1.280 70.140 68.868 -0.013 0.000 1.293 346 T HN 0.925 nan 8.240 nan 0.000 0.554 347 S N -0.073 115.639 115.700 0.020 0.000 2.469 347 S HA -0.028 4.442 4.470 -0.000 0.000 0.238 347 S C 1.949 176.562 174.600 0.021 0.000 0.998 347 S CA 0.513 58.731 58.200 0.031 0.000 0.957 347 S CB -0.972 62.258 63.200 0.050 0.000 0.764 347 S HN 0.576 nan 8.310 nan 0.000 0.514 348 L N 1.422 122.651 121.223 0.010 0.000 2.093 348 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 348 L C 2.167 179.038 176.870 0.001 0.000 1.085 348 L CA 1.406 56.249 54.840 0.005 0.000 0.755 348 L CB -0.469 41.588 42.059 -0.003 0.000 0.904 348 L HN 0.342 nan 8.230 nan 0.000 0.435 349 D N -0.591 119.809 120.400 -0.000 0.000 2.240 349 D HA 0.036 4.676 4.640 -0.000 0.000 0.206 349 D C 0.405 176.705 176.300 0.001 0.000 0.963 349 D CA 0.721 54.719 54.000 -0.002 0.000 0.863 349 D CB 0.855 41.652 40.800 -0.005 0.000 0.973 349 D HN 0.056 nan 8.370 nan 0.000 0.501 350 L N 0.732 121.957 121.223 0.005 0.000 2.514 350 L HA 0.273 4.613 4.340 -0.000 0.000 0.257 350 L C -2.328 174.546 176.870 0.006 0.000 1.101 350 L CA -1.583 53.259 54.840 0.003 0.000 0.911 350 L CB 2.090 44.153 42.059 0.007 0.000 1.162 350 L HN -0.334 nan 8.230 nan 0.000 0.477 351 P HA -0.168 nan 4.420 nan 0.000 0.217 351 P C 1.735 179.046 177.300 0.018 0.000 1.148 351 P CA 1.073 64.183 63.100 0.016 0.000 0.828 351 P CB 0.316 32.017 31.700 0.002 0.000 0.783 352 V N -0.763 119.124 119.914 -0.045 0.000 2.688 352 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 352 V C 1.928 178.035 176.094 0.022 0.000 1.084 352 V CA 1.439 63.676 62.300 -0.105 0.000 1.103 352 V CB -1.127 30.610 31.823 -0.144 0.000 0.688 352 V HN -0.012 nan 8.190 nan 0.000 0.480 353 L N 0.077 121.330 121.223 0.050 0.000 2.265 353 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 353 L C 2.429 179.379 176.870 0.132 0.000 1.117 353 L CA 1.802 56.689 54.840 0.079 0.000 0.782 353 L CB -1.330 40.760 42.059 0.052 0.000 0.914 353 L HN 0.364 nan 8.230 nan 0.000 0.441 354 R N -1.790 118.817 120.500 0.177 0.000 2.127 354 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 354 R C 1.991 178.464 176.300 0.289 0.000 1.134 354 R CA 1.687 57.918 56.100 0.218 0.000 0.975 354 R CB -0.167 30.285 30.300 0.254 0.000 0.865 354 R HN 0.312 nan 8.270 nan 0.000 0.447 355 W N 0.167 121.476 121.300 0.015 0.000 2.494 355 W HA 0.063 4.723 4.660 -0.000 0.000 0.286 355 W C 1.707 178.235 176.519 0.015 0.000 1.218 355 W CA 0.312 57.669 57.345 0.019 0.000 1.313 355 W CB -0.325 29.154 29.460 0.033 0.000 1.105 355 W HN 0.024 nan 8.180 nan 0.000 0.561 356 L N 0.488 121.855 121.223 0.241 0.000 2.291 356 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 356 L C 0.886 177.807 176.870 0.086 0.000 1.120 356 L CA 0.954 55.874 54.840 0.133 0.000 0.799 356 L CB -1.007 41.106 42.059 0.090 0.000 0.925 356 L HN -0.064 nan 8.230 nan 0.000 0.446 357 K N 1.000 121.451 120.400 0.086 0.000 3.077 357 K HA -0.146 4.174 4.320 -0.000 0.000 0.264 357 K C -0.493 176.135 176.600 0.046 0.000 1.008 357 K CA 0.710 57.029 56.287 0.054 0.000 0.740 357 K CB -1.766 30.754 32.500 0.033 0.000 1.273 357 K HN 0.333 nan 8.250 nan 0.000 0.477 358 L N -0.561 120.695 121.223 0.055 0.000 2.350 358 L HA 0.553 4.893 4.340 -0.000 0.000 0.260 358 L C 0.463 177.367 176.870 0.056 0.000 1.015 358 L CA -0.682 54.192 54.840 0.057 0.000 0.821 358 L CB 2.316 44.412 42.059 0.061 0.000 1.370 358 L HN 0.319 nan 8.230 nan 0.000 0.416 359 S N 0.518 116.254 115.700 0.061 0.000 2.688 359 S HA 0.967 5.437 4.470 -0.000 0.000 0.275 359 S C -1.349 173.272 174.600 0.035 0.000 1.175 359 S CA -0.422 57.801 58.200 0.039 0.000 0.818 359 S CB 2.295 65.501 63.200 0.010 0.000 1.157 359 S HN 0.951 nan 8.310 nan 0.000 0.482 360 A N 0.101 122.908 122.820 -0.022 0.000 2.574 360 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 360 A C -1.331 176.172 177.584 -0.136 0.000 1.062 360 A CA -0.502 51.465 52.037 -0.116 0.000 0.686 360 A CB 1.658 20.561 19.000 -0.163 0.000 1.285 360 A HN 0.904 nan 8.150 nan 0.000 0.403 361 E N 1.253 121.341 120.200 -0.186 0.000 2.199 361 E HA 0.355 4.705 4.350 -0.000 0.000 0.265 361 E C -1.322 175.130 176.600 -0.246 0.000 0.882 361 E CA -0.563 55.743 56.400 -0.157 0.000 0.759 361 E CB 0.970 30.603 29.700 -0.111 0.000 1.148 361 E HN 0.759 nan 8.360 nan 0.000 0.412 362 H N 3.066 121.939 119.070 -0.328 0.000 2.517 362 H HA 0.524 5.080 4.556 -0.000 0.000 0.317 362 H C -0.887 174.127 175.328 -0.524 0.000 1.080 362 H CA -0.067 55.703 56.048 -0.463 0.000 1.301 362 H CB 1.349 30.936 29.762 -0.292 0.000 1.425 362 H HN 0.669 nan 8.280 nan 0.000 0.471 363 G N 2.466 110.480 108.800 -1.310 0.000 2.542 363 G HA2 0.399 4.359 3.960 -0.000 0.000 0.311 363 G HA3 0.399 4.359 3.960 -0.000 0.000 0.311 363 G C -1.301 173.178 174.900 -0.701 0.000 1.298 363 G CA -0.570 43.917 45.100 -1.021 0.000 0.973 363 G HN 0.549 nan 8.290 nan 0.000 0.487 364 S N 0.590 116.194 115.700 -0.159 0.000 2.557 364 S HA 0.734 5.204 4.470 -0.000 0.000 0.291 364 S C -0.904 173.736 174.600 0.066 0.000 1.116 364 S CA -0.633 57.553 58.200 -0.023 0.000 0.992 364 S CB 0.847 64.093 63.200 0.077 0.000 1.028 364 S HN 0.482 nan 8.310 nan 0.000 0.484 365 L N 4.851 126.164 121.223 0.149 0.000 2.381 365 L HA 0.502 4.842 4.340 -0.000 0.000 0.274 365 L C -0.124 176.849 176.870 0.173 0.000 0.988 365 L CA -0.852 54.062 54.840 0.123 0.000 0.824 365 L CB 1.759 43.950 42.059 0.220 0.000 1.263 365 L HN 0.773 nan 8.230 nan 0.000 0.410 366 H N 1.741 120.844 119.070 0.055 0.000 2.771 366 H HA 0.055 4.611 4.556 -0.000 0.000 0.364 366 H C 0.056 175.397 175.328 0.023 0.000 1.133 366 H CA -0.493 55.574 56.048 0.032 0.000 1.423 366 H CB 0.938 30.696 29.762 -0.007 0.000 1.425 366 H HN 0.405 nan 8.280 nan 0.000 0.606 367 K N 1.565 122.054 120.400 0.149 0.000 2.530 367 K HA -0.243 4.077 4.320 -0.000 0.000 0.280 367 K C 0.053 176.673 176.600 0.033 0.000 1.004 367 K CA 0.963 57.290 56.287 0.067 0.000 1.071 367 K CB 0.013 32.537 32.500 0.039 0.000 0.876 367 K HN 0.835 nan 8.250 nan 0.000 0.487 368 N N 0.025 118.720 118.700 -0.008 0.000 2.900 368 N HA -0.286 4.454 4.740 -0.000 0.000 0.240 368 N C -0.761 174.723 175.510 -0.043 0.000 0.953 368 N CA 0.734 53.764 53.050 -0.034 0.000 0.950 368 N CB -0.708 37.765 38.487 -0.023 0.000 1.102 368 N HN 0.657 nan 8.380 nan 0.000 0.593 369 A N 0.494 123.295 122.820 -0.030 0.000 2.287 369 A HA 0.752 5.072 4.320 -0.000 0.000 0.273 369 A C 0.419 177.942 177.584 -0.102 0.000 1.091 369 A CA -0.037 51.963 52.037 -0.062 0.000 0.817 369 A CB 0.492 19.455 19.000 -0.063 0.000 1.069 369 A HN 0.308 nan 8.150 nan 0.000 0.492 370 M N -0.468 119.054 119.600 -0.130 0.000 2.755 370 M HA 0.805 5.285 4.480 -0.000 0.000 0.273 370 M C -1.206 174.985 176.300 -0.181 0.000 1.278 370 M CA -0.727 54.447 55.300 -0.210 0.000 0.819 370 M CB 1.797 34.257 32.600 -0.233 0.000 1.694 370 M HN 0.671 nan 8.290 nan 0.000 0.460 371 F N 0.683 120.512 119.950 -0.201 0.000 2.450 371 F HA 0.760 5.287 4.527 -0.000 0.000 0.332 371 F C -0.203 175.375 175.800 -0.369 0.000 1.093 371 F CA -1.539 56.172 58.000 -0.480 0.000 1.003 371 F CB 0.280 38.823 39.000 -0.762 0.000 1.151 371 F HN 0.588 nan 8.300 nan 0.000 0.474 372 V N -0.031 119.813 119.914 -0.117 0.000 2.999 372 V HA 0.318 4.438 4.120 -0.000 0.000 0.307 372 V C -2.466 173.784 176.094 0.261 0.000 1.084 372 V CA -1.671 60.651 62.300 0.037 0.000 1.155 372 V CB -0.391 31.440 31.823 0.013 0.000 0.975 372 V HN 0.728 nan 8.190 nan 0.000 0.490 373 P HA 0.150 nan 4.420 nan 0.000 0.263 373 P C -0.490 176.985 177.300 0.291 0.000 1.175 373 P CA 0.937 64.158 63.100 0.202 0.000 0.761 373 P CB -0.024 31.747 31.700 0.119 0.000 0.794 374 H N 0.924 120.103 119.070 0.181 0.000 2.917 374 H HA 0.462 5.018 4.556 -0.000 0.000 0.299 374 H C -1.612 173.844 175.328 0.212 0.000 1.418 374 H CA -0.838 55.302 56.048 0.154 0.000 1.138 374 H CB 0.647 30.486 29.762 0.128 0.000 1.830 374 H HN 0.469 nan 8.280 nan 0.000 0.514 375 Y N -0.316 120.056 120.300 0.119 0.000 2.588 375 Y HA 0.505 5.055 4.550 -0.000 0.000 0.343 375 Y C -1.254 174.733 175.900 0.144 0.000 1.065 375 Y CA -1.224 56.908 58.100 0.053 0.000 1.038 375 Y CB 1.311 39.806 38.460 0.058 0.000 1.297 375 Y HN 0.555 nan 8.280 nan 0.000 0.467 376 N N 2.432 121.260 118.700 0.214 0.000 2.455 376 N HA 0.154 4.894 4.740 -0.000 0.000 0.280 376 N C 0.099 175.735 175.510 0.211 0.000 1.055 376 N CA -0.382 52.736 53.050 0.114 0.000 0.961 376 N CB 2.198 40.738 38.487 0.089 0.000 1.121 376 N HN 0.659 nan 8.380 nan 0.000 0.476 377 L N 2.379 123.664 121.223 0.103 0.000 2.046 377 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 377 L C 1.196 178.150 176.870 0.141 0.000 1.077 377 L CA 1.675 56.621 54.840 0.176 0.000 0.747 377 L CB -0.384 41.720 42.059 0.076 0.000 0.896 377 L HN 0.697 nan 8.230 nan 0.000 0.432 378 N N -1.928 116.822 118.700 0.083 0.000 2.547 378 N HA 0.484 5.224 4.740 -0.000 0.000 0.285 378 N C -0.594 174.940 175.510 0.040 0.000 1.600 378 N CA 0.457 53.540 53.050 0.056 0.000 0.872 378 N CB 0.543 39.053 38.487 0.038 0.000 1.412 378 N HN 0.057 nan 8.380 nan 0.000 0.489 379 A N -0.016 122.831 122.820 0.045 0.000 2.599 379 A HA 0.555 4.875 4.320 -0.000 0.000 0.294 379 A C -1.541 176.055 177.584 0.019 0.000 1.055 379 A CA -0.806 51.247 52.037 0.027 0.000 0.683 379 A CB 0.926 19.939 19.000 0.022 0.000 1.278 379 A HN 0.108 nan 8.150 nan 0.000 0.412 380 N N 0.633 119.332 118.700 -0.002 0.000 2.515 380 N HA 0.631 5.371 4.740 -0.000 0.000 0.279 380 N C -0.538 174.962 175.510 -0.017 0.000 1.164 380 N CA 0.056 53.087 53.050 -0.032 0.000 0.982 380 N CB 1.530 39.983 38.487 -0.058 0.000 1.170 380 N HN 0.538 nan 8.380 nan 0.000 0.474 381 S N 0.998 116.675 115.700 -0.038 0.000 2.521 381 S HA 0.539 5.009 4.470 -0.000 0.000 0.295 381 S C -0.325 174.254 174.600 -0.036 0.000 1.098 381 S CA -0.714 57.478 58.200 -0.013 0.000 0.999 381 S CB 1.254 64.448 63.200 -0.010 0.000 1.034 381 S HN 0.282 nan 8.310 nan 0.000 0.483 382 I N 3.610 124.202 120.570 0.035 0.000 2.354 382 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 382 I C -0.419 175.755 176.117 0.095 0.000 1.007 382 I CA -0.345 60.975 61.300 0.033 0.000 1.167 382 I CB 0.867 38.925 38.000 0.096 0.000 1.320 382 I HN 0.568 nan 8.210 nan 0.000 0.458 383 I N 6.908 127.484 120.570 0.009 0.000 2.337 383 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 383 I C -0.628 175.553 176.117 0.107 0.000 1.046 383 I CA -0.529 60.784 61.300 0.021 0.000 1.324 383 I CB 0.547 38.503 38.000 -0.073 0.000 1.409 383 I HN 0.440 nan 8.210 nan 0.000 0.494 384 Y N 6.786 127.104 120.300 0.030 0.000 2.331 384 Y HA 0.604 5.154 4.550 -0.000 0.000 0.338 384 Y C 0.070 176.006 175.900 0.061 0.000 0.976 384 Y CA -1.003 57.128 58.100 0.052 0.000 1.137 384 Y CB 1.326 39.845 38.460 0.100 0.000 1.172 384 Y HN 0.622 nan 8.280 nan 0.000 0.478 385 A N 7.212 129.747 122.820 -0.473 0.000 2.354 385 A HA 0.345 4.665 4.320 -0.000 0.000 0.281 385 A C 0.152 177.397 177.584 -0.566 0.000 1.174 385 A CA -0.316 51.508 52.037 -0.355 0.000 0.828 385 A CB 0.104 19.095 19.000 -0.014 0.000 1.099 385 A HN 1.082 nan 8.150 nan 0.000 0.516 386 L N 1.107 122.103 121.223 -0.377 0.000 2.253 386 L HA 0.263 4.603 4.340 -0.000 0.000 0.205 386 L C 0.990 177.806 176.870 -0.089 0.000 1.078 386 L CA 0.875 55.612 54.840 -0.171 0.000 0.805 386 L CB 0.035 42.054 42.059 -0.066 0.000 0.963 386 L HN 0.736 nan 8.230 nan 0.000 0.459 387 K N -0.859 119.454 120.400 -0.145 0.000 2.569 387 K HA 0.477 4.797 4.320 -0.000 0.000 0.259 387 K C -0.397 176.237 176.600 0.057 0.000 0.932 387 K CA 0.139 56.413 56.287 -0.022 0.000 0.833 387 K CB 1.694 34.196 32.500 0.004 0.000 1.340 387 K HN 0.070 nan 8.250 nan 0.000 0.429 388 G N 2.536 111.425 108.800 0.148 0.000 2.584 388 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.229 388 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.229 388 G C -1.178 173.933 174.900 0.351 0.000 1.320 388 G CA -0.437 44.808 45.100 0.242 0.000 0.891 388 G HN 0.623 nan 8.290 nan 0.000 0.573 389 R N -0.640 120.035 120.500 0.292 0.000 2.808 389 R HA 0.806 5.146 4.340 -0.000 0.000 0.272 389 R C -0.174 175.924 176.300 -0.335 0.000 0.995 389 R CA -0.198 55.944 56.100 0.070 0.000 0.917 389 R CB 2.128 32.440 30.300 0.020 0.000 1.217 389 R HN 1.714 nan 8.270 nan 0.000 0.471 390 A N 1.098 123.573 122.820 -0.574 0.000 2.606 390 A HA 0.580 4.900 4.320 -0.000 0.000 0.293 390 A C -1.334 176.018 177.584 -0.386 0.000 1.082 390 A CA -0.786 50.794 52.037 -0.762 0.000 0.685 390 A CB 1.883 19.900 19.000 -1.637 0.000 1.284 390 A HN 0.427 nan 8.150 nan 0.000 0.408 391 R N 0.692 121.005 120.500 -0.312 0.000 2.229 391 R HA 0.593 4.933 4.340 -0.000 0.000 0.328 391 R C -1.683 174.510 176.300 -0.178 0.000 1.009 391 R CA -0.377 55.607 56.100 -0.193 0.000 0.864 391 R CB 0.637 30.835 30.300 -0.170 0.000 1.085 391 R HN 0.575 nan 8.270 nan 0.000 0.453 392 L N 3.075 124.286 121.223 -0.021 0.000 2.362 392 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 392 L C -0.235 176.721 176.870 0.143 0.000 1.002 392 L CA -0.404 54.476 54.840 0.067 0.000 0.818 392 L CB 2.116 44.282 42.059 0.177 0.000 1.298 392 L HN 0.452 nan 8.230 nan 0.000 0.420 393 Q N 1.741 121.598 119.800 0.095 0.000 2.375 393 Q HA 0.801 5.141 4.340 -0.000 0.000 0.271 393 Q C -1.379 174.711 176.000 0.150 0.000 1.074 393 Q CA -0.846 55.020 55.803 0.106 0.000 0.808 393 Q CB 3.434 32.177 28.738 0.008 0.000 1.327 393 Q HN 0.454 nan 8.270 nan 0.000 0.441 394 V N 1.071 121.098 119.914 0.189 0.000 2.760 394 V HA 0.809 4.929 4.120 -0.000 0.000 0.309 394 V C -1.297 174.872 176.094 0.125 0.000 1.077 394 V CA -0.612 61.784 62.300 0.160 0.000 0.910 394 V CB 1.885 33.821 31.823 0.188 0.000 1.008 394 V HN 0.628 nan 8.190 nan 0.000 0.424 395 V N 6.063 126.009 119.914 0.054 0.000 2.628 395 V HA 0.748 4.868 4.120 -0.000 0.000 0.306 395 V C -0.129 175.814 176.094 -0.252 0.000 1.045 395 V CA -0.161 62.110 62.300 -0.049 0.000 0.905 395 V CB 1.812 33.607 31.823 -0.047 0.000 0.997 395 V HN 1.276 nan 8.190 nan 0.000 0.436 396 N N 4.097 122.563 118.700 -0.390 0.000 2.452 396 N HA 0.176 4.916 4.740 -0.000 0.000 0.296 396 N C 1.186 176.412 175.510 -0.475 0.000 1.304 396 N CA 0.286 52.854 53.050 -0.802 0.000 0.956 396 N CB -0.211 37.913 38.487 -0.606 0.000 1.106 396 N HN 1.021 nan 8.380 nan 0.000 0.555 397 C N -2.956 116.099 119.300 -0.409 0.000 2.539 397 C HA 0.317 4.777 4.460 -0.000 0.000 0.271 397 C C 0.581 175.478 174.990 -0.154 0.000 1.412 397 C CA -0.383 58.492 59.018 -0.238 0.000 1.729 397 C CB -2.019 25.615 27.740 -0.176 0.000 1.739 397 C HN 0.656 nan 8.230 nan 0.000 0.570 398 N N 0.247 118.860 118.700 -0.144 0.000 2.200 398 N HA 0.397 5.137 4.740 -0.000 0.000 0.224 398 N C 1.237 176.701 175.510 -0.076 0.000 1.179 398 N CA 0.644 53.640 53.050 -0.091 0.000 0.877 398 N CB 0.699 39.145 38.487 -0.070 0.000 1.072 398 N HN 0.609 nan 8.380 nan 0.000 0.519 399 G N 0.604 109.349 108.800 -0.092 0.000 2.162 399 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 399 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 399 G C -0.354 174.513 174.900 -0.056 0.000 0.976 399 G CA -0.203 44.859 45.100 -0.064 0.000 0.655 399 G HN 0.427 nan 8.290 nan 0.000 0.533 400 N N 0.764 119.424 118.700 -0.066 0.000 2.514 400 N HA 0.448 5.188 4.740 -0.000 0.000 0.277 400 N C -0.020 175.470 175.510 -0.032 0.000 1.126 400 N CA 0.152 53.176 53.050 -0.044 0.000 0.978 400 N CB 0.634 39.099 38.487 -0.036 0.000 1.106 400 N HN 0.108 nan 8.380 nan 0.000 0.461 401 T N 1.080 115.624 114.554 -0.016 0.000 2.738 401 T HA 0.088 4.438 4.350 -0.000 0.000 0.294 401 T C 1.595 176.312 174.700 0.029 0.000 0.914 401 T CA -0.592 61.508 62.100 0.000 0.000 1.052 401 T CB 0.390 69.245 68.868 -0.022 0.000 0.897 401 T HN 0.434 nan 8.240 nan 0.000 0.522 402 V N 0.660 120.625 119.914 0.084 0.000 3.506 402 V HA 0.486 4.606 4.120 -0.000 0.000 0.263 402 V C 0.109 176.332 176.094 0.214 0.000 1.203 402 V CA 0.193 62.574 62.300 0.135 0.000 1.133 402 V CB -0.642 31.297 31.823 0.193 0.000 0.802 402 V HN 0.630 nan 8.190 nan 0.000 0.459 403 F N 0.902 120.867 119.950 0.024 0.000 2.588 403 F HA 0.703 5.229 4.527 -0.000 0.000 0.314 403 F C -1.704 174.091 175.800 -0.009 0.000 1.134 403 F CA -0.905 57.099 58.000 0.007 0.000 0.961 403 F CB 2.061 41.065 39.000 0.007 0.000 1.239 403 F HN 0.002 nan 8.300 nan 0.000 0.448 404 D N 4.093 124.043 120.400 -0.749 0.000 2.411 404 D HA 0.586 5.226 4.640 -0.000 0.000 0.239 404 D C -0.394 175.496 176.300 -0.683 0.000 1.307 404 D CA 0.394 54.086 54.000 -0.514 0.000 0.930 404 D CB 0.903 41.552 40.800 -0.252 0.000 1.395 404 D HN 0.977 nan 8.370 nan 0.000 0.536 405 G N 1.387 109.705 108.800 -0.804 0.000 2.348 405 G HA2 0.304 4.264 3.960 -0.000 0.000 0.296 405 G HA3 0.304 4.264 3.960 -0.000 0.000 0.296 405 G C -1.457 173.328 174.900 -0.191 0.000 1.258 405 G CA -0.766 44.017 45.100 -0.528 0.000 0.868 405 G HN 0.216 nan 8.290 nan 0.000 0.488 406 E N -0.517 119.666 120.200 -0.028 0.000 2.197 406 E HA 0.558 4.908 4.350 -0.000 0.000 0.281 406 E C -1.328 175.385 176.600 0.187 0.000 0.995 406 E CA -0.707 55.725 56.400 0.053 0.000 0.808 406 E CB 1.573 31.277 29.700 0.007 0.000 1.093 406 E HN 0.394 nan 8.360 nan 0.000 0.394 407 L N 5.172 126.462 121.223 0.111 0.000 2.295 407 L HA 0.292 4.632 4.340 -0.000 0.000 0.281 407 L C -0.668 176.278 176.870 0.127 0.000 1.018 407 L CA -0.182 54.732 54.840 0.122 0.000 0.841 407 L CB 0.958 43.070 42.059 0.088 0.000 1.218 407 L HN 0.574 nan 8.230 nan 0.000 0.424 408 E N 3.886 124.171 120.200 0.142 0.000 2.254 408 E HA 0.754 5.104 4.350 -0.000 0.000 0.261 408 E C -0.317 176.372 176.600 0.148 0.000 1.051 408 E CA -1.003 55.490 56.400 0.157 0.000 0.902 408 E CB 0.955 30.723 29.700 0.113 0.000 1.168 408 E HN 0.696 nan 8.360 nan 0.000 0.423 409 A N 0.624 123.520 122.820 0.127 0.000 2.540 409 A HA 0.395 4.715 4.320 -0.000 0.000 0.239 409 A C 1.256 178.854 177.584 0.023 0.000 1.061 409 A CA 0.547 52.600 52.037 0.027 0.000 0.758 409 A CB -0.946 18.077 19.000 0.039 0.000 0.991 409 A HN 1.304 nan 8.150 nan 0.000 0.502 410 G N 1.689 110.431 108.800 -0.097 0.000 2.175 410 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 410 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 410 G C 0.300 175.414 174.900 0.356 0.000 0.982 410 G CA 0.479 45.664 45.100 0.142 0.000 0.641 410 G HN 0.945 nan 8.290 nan 0.000 0.527 411 R N -0.036 120.585 120.500 0.202 0.000 2.873 411 R HA 0.819 5.159 4.340 -0.000 0.000 0.264 411 R C -0.154 176.316 176.300 0.284 0.000 1.026 411 R CA -0.095 56.226 56.100 0.368 0.000 1.002 411 R CB 1.873 32.324 30.300 0.250 0.000 1.174 411 R HN 0.579 nan 8.270 nan 0.000 0.488 412 A N 1.501 124.511 122.820 0.316 0.000 2.374 412 A HA 0.687 5.007 4.320 -0.000 0.000 0.317 412 A C -1.508 176.056 177.584 -0.032 0.000 1.094 412 A CA -0.623 51.485 52.037 0.119 0.000 0.765 412 A CB 1.454 20.434 19.000 -0.033 0.000 1.268 412 A HN 0.503 nan 8.150 nan 0.000 0.438 413 L N 1.052 122.193 121.223 -0.135 0.000 2.409 413 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 413 L C -0.219 176.476 176.870 -0.291 0.000 0.980 413 L CA 0.204 54.868 54.840 -0.294 0.000 0.826 413 L CB 2.248 44.051 42.059 -0.427 0.000 1.268 413 L HN 0.651 nan 8.230 nan 0.000 0.407 414 T N 4.177 118.510 114.554 -0.369 0.000 2.794 414 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 414 T C -0.437 174.099 174.700 -0.273 0.000 0.949 414 T CA -0.090 61.804 62.100 -0.344 0.000 1.101 414 T CB 0.643 69.246 68.868 -0.440 0.000 0.905 414 T HN 0.353 nan 8.240 nan 0.000 0.516 415 V N 8.160 127.947 119.914 -0.211 0.000 2.325 415 V HA 0.300 4.420 4.120 -0.000 0.000 0.280 415 V C -2.214 173.753 176.094 -0.211 0.000 1.016 415 V CA -2.104 60.090 62.300 -0.178 0.000 0.818 415 V CB 1.180 32.951 31.823 -0.087 0.000 1.019 415 V HN 0.682 nan 8.190 nan 0.000 0.434 416 P HA 0.080 nan 4.420 nan 0.000 0.269 416 P C -0.160 177.051 177.300 -0.148 0.000 1.215 416 P CA -0.227 62.621 63.100 -0.420 0.000 0.780 416 P CB 0.454 31.590 31.700 -0.939 0.000 0.898 417 Q N 2.645 122.421 119.800 -0.040 0.000 2.342 417 Q HA -0.201 4.139 4.340 -0.000 0.000 0.330 417 Q C 0.375 176.487 176.000 0.186 0.000 1.117 417 Q CA 1.148 56.999 55.803 0.081 0.000 1.010 417 Q CB -0.603 28.171 28.738 0.061 0.000 1.204 417 Q HN 0.492 nan 8.270 nan 0.000 0.400 418 N N 0.538 119.378 118.700 0.235 0.000 2.946 418 N HA -0.283 4.457 4.740 -0.000 0.000 0.228 418 N C -1.000 174.566 175.510 0.093 0.000 0.873 418 N CA 0.850 53.971 53.050 0.120 0.000 1.029 418 N CB -1.013 37.469 38.487 -0.009 0.000 1.047 418 N HN 0.486 nan 8.380 nan 0.000 0.612 419 Y N 1.268 121.561 120.300 -0.012 0.000 2.511 419 Y HA 0.341 4.891 4.550 -0.000 0.000 0.332 419 Y C 0.918 176.835 175.900 0.029 0.000 1.177 419 Y CA -0.048 58.043 58.100 -0.014 0.000 1.422 419 Y CB 0.437 38.889 38.460 -0.014 0.000 1.271 419 Y HN 0.100 nan 8.280 nan 0.000 0.550 420 A N 3.554 126.442 122.820 0.115 0.000 2.327 420 A HA 0.629 4.949 4.320 -0.000 0.000 0.283 420 A C -0.805 176.807 177.584 0.046 0.000 1.127 420 A CA -0.584 51.511 52.037 0.096 0.000 0.810 420 A CB 0.869 19.924 19.000 0.092 0.000 1.066 420 A HN 0.606 nan 8.150 nan 0.000 0.492 421 V N 1.095 120.971 119.914 -0.064 0.000 2.876 421 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 421 V C -0.234 175.948 176.094 0.146 0.000 1.085 421 V CA 0.200 62.506 62.300 0.011 0.000 0.945 421 V CB 1.890 33.701 31.823 -0.020 0.000 1.017 421 V HN 1.721 nan 8.190 nan 0.000 0.428 422 A N 4.437 127.369 122.820 0.187 0.000 2.515 422 A HA 1.037 5.357 4.320 -0.000 0.000 0.298 422 A C -0.752 176.675 177.584 -0.263 0.000 1.059 422 A CA -0.121 51.980 52.037 0.107 0.000 0.698 422 A CB 1.977 20.988 19.000 0.018 0.000 1.289 422 A HN 2.106 nan 8.150 nan 0.000 0.404 423 A N 1.349 123.638 122.820 -0.885 0.000 2.449 423 A HA 0.798 5.118 4.320 -0.000 0.000 0.302 423 A C -0.771 176.425 177.584 -0.646 0.000 1.048 423 A CA -0.565 50.952 52.037 -0.867 0.000 0.708 423 A CB 1.450 19.695 19.000 -1.259 0.000 1.274 423 A HN 0.838 nan 8.150 nan 0.000 0.410 424 K N 1.597 121.741 120.400 -0.427 0.000 2.463 424 K HA 0.495 4.815 4.320 -0.000 0.000 0.255 424 K C -0.454 175.969 176.600 -0.295 0.000 0.942 424 K CA -0.241 55.863 56.287 -0.305 0.000 0.814 424 K CB 1.673 34.046 32.500 -0.210 0.000 1.122 424 K HN 0.735 nan 8.250 nan 0.000 0.425 425 S N 4.037 119.607 115.700 -0.217 0.000 2.549 425 S HA 0.148 4.618 4.470 -0.000 0.000 0.283 425 S C 0.863 175.390 174.600 -0.120 0.000 1.320 425 S CA -0.354 57.742 58.200 -0.173 0.000 1.058 425 S CB 0.253 63.465 63.200 0.021 0.000 0.882 425 S HN 0.644 nan 8.310 nan 0.000 0.498 426 L N 3.636 124.783 121.223 -0.126 0.000 2.640 426 L HA 0.280 4.620 4.340 -0.000 0.000 0.230 426 L C 0.475 177.342 176.870 -0.006 0.000 1.123 426 L CA -0.146 54.654 54.840 -0.066 0.000 0.900 426 L CB 0.252 42.262 42.059 -0.082 0.000 1.146 426 L HN 0.439 nan 8.230 nan 0.000 0.484 427 S N -1.087 114.636 115.700 0.039 0.000 2.600 427 S HA 0.229 4.699 4.470 -0.000 0.000 0.300 427 S C 0.150 174.804 174.600 0.090 0.000 1.087 427 S CA -0.724 57.524 58.200 0.079 0.000 0.965 427 S CB 2.216 65.497 63.200 0.134 0.000 1.089 427 S HN 0.020 nan 8.310 nan 0.000 0.496 428 D N 0.703 121.146 120.400 0.072 0.000 2.190 428 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 428 D C 0.606 176.967 176.300 0.102 0.000 0.992 428 D CA 1.523 55.559 54.000 0.059 0.000 0.854 428 D CB 0.117 40.936 40.800 0.032 0.000 0.936 428 D HN 0.121 nan 8.370 nan 0.000 0.462 429 R N -1.002 119.580 120.500 0.136 0.000 2.510 429 R HA 0.330 4.670 4.340 -0.000 0.000 0.287 429 R C -2.000 174.431 176.300 0.218 0.000 1.084 429 R CA -0.625 55.584 56.100 0.183 0.000 0.934 429 R CB 0.767 31.154 30.300 0.145 0.000 1.201 429 R HN -0.108 nan 8.270 nan 0.000 0.431 430 F N 3.647 123.647 119.950 0.083 0.000 2.449 430 F HA 0.686 5.213 4.527 -0.000 0.000 0.342 430 F C -0.799 175.052 175.800 0.086 0.000 1.127 430 F CA -0.275 57.769 58.000 0.074 0.000 0.975 430 F CB 1.552 40.589 39.000 0.062 0.000 1.146 430 F HN 0.560 nan 8.300 nan 0.000 0.444 431 S N 5.669 120.961 115.700 -0.679 0.000 2.568 431 S HA 0.835 5.305 4.470 -0.000 0.000 0.293 431 S C -1.366 172.750 174.600 -0.807 0.000 1.089 431 S CA -0.586 57.238 58.200 -0.627 0.000 0.945 431 S CB 1.933 64.954 63.200 -0.298 0.000 1.077 431 S HN 0.890 nan 8.310 nan 0.000 0.485 432 Y N -1.121 118.733 120.300 -0.744 0.000 2.609 432 Y HA 0.809 5.359 4.550 -0.000 0.000 0.336 432 Y C -1.500 174.017 175.900 -0.638 0.000 1.129 432 Y CA -1.489 56.257 58.100 -0.590 0.000 1.040 432 Y CB 1.024 39.254 38.460 -0.383 0.000 1.310 432 Y HN 0.687 nan 8.280 nan 0.000 0.460 433 V N 2.428 122.104 119.914 -0.397 0.000 2.495 433 V HA 0.906 5.026 4.120 -0.000 0.000 0.298 433 V C -0.783 175.128 176.094 -0.306 0.000 1.031 433 V CA -0.387 61.536 62.300 -0.629 0.000 0.871 433 V CB 0.910 32.024 31.823 -1.182 0.000 0.988 433 V HN 1.275 nan 8.190 nan 0.000 0.432 434 A N 6.960 129.639 122.820 -0.236 0.000 2.273 434 A HA 0.797 5.117 4.320 -0.000 0.000 0.315 434 A C -0.828 176.583 177.584 -0.289 0.000 1.256 434 A CA -0.433 51.526 52.037 -0.130 0.000 0.851 434 A CB 0.267 19.299 19.000 0.053 0.000 1.172 434 A HN 0.745 nan 8.150 nan 0.000 0.508 435 F N 1.643 121.579 119.950 -0.023 0.000 2.384 435 F HA 0.476 5.003 4.527 -0.000 0.000 0.338 435 F C 0.804 176.587 175.800 -0.029 0.000 1.103 435 F CA 0.288 58.268 58.000 -0.033 0.000 1.157 435 F CB 1.430 40.405 39.000 -0.042 0.000 1.167 435 F HN 0.415 nan 8.300 nan 0.000 0.529 436 K N 0.306 120.793 120.400 0.145 0.000 2.427 436 K HA 0.299 4.619 4.320 -0.000 0.000 0.252 436 K C -0.216 176.422 176.600 0.062 0.000 0.931 436 K CA -0.778 55.553 56.287 0.072 0.000 0.793 436 K CB 1.974 34.490 32.500 0.028 0.000 1.211 436 K HN 0.646 nan 8.250 nan 0.000 0.426 437 T N -0.556 114.021 114.554 0.039 0.000 3.624 437 T HA 0.127 4.477 4.350 -0.000 0.000 0.231 437 T C 0.076 174.789 174.700 0.023 0.000 0.865 437 T CA -0.409 61.706 62.100 0.026 0.000 0.926 437 T CB -0.665 68.210 68.868 0.010 0.000 1.189 437 T HN 0.464 nan 8.240 nan 0.000 0.640 438 N N 0.805 119.521 118.700 0.027 0.000 2.710 438 N HA 0.041 4.781 4.740 -0.000 0.000 0.257 438 N C -0.466 175.058 175.510 0.024 0.000 1.140 438 N CA -0.334 52.730 53.050 0.023 0.000 0.953 438 N CB 2.135 40.632 38.487 0.017 0.000 1.664 438 N HN 0.292 nan 8.380 nan 0.000 0.497 439 D N 0.993 121.410 120.400 0.027 0.000 2.277 439 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 439 D C 0.069 176.378 176.300 0.015 0.000 0.962 439 D CA 0.732 54.750 54.000 0.030 0.000 0.865 439 D CB 0.459 41.286 40.800 0.046 0.000 0.939 439 D HN 0.292 nan 8.370 nan 0.000 0.510 440 R N 0.930 121.435 120.500 0.008 0.000 2.989 440 R HA 0.473 4.812 4.340 -0.000 0.000 0.340 440 R C -0.348 175.944 176.300 -0.012 0.000 1.205 440 R CA -0.527 55.571 56.100 -0.004 0.000 1.235 440 R CB 0.802 31.102 30.300 -0.000 0.000 1.394 440 R HN 0.080 nan 8.270 nan 0.000 0.598 441 A N 0.476 123.286 122.820 -0.016 0.000 2.546 441 A HA 0.431 4.750 4.320 -0.000 0.000 0.243 441 A C 0.626 178.183 177.584 -0.046 0.000 1.063 441 A CA 0.338 52.362 52.037 -0.021 0.000 0.757 441 A CB 0.302 19.290 19.000 -0.020 0.000 0.991 441 A HN 0.416 nan 8.150 nan 0.000 0.503 442 G N 1.860 110.634 108.800 -0.043 0.000 2.422 442 G HA2 0.526 4.486 3.960 -0.000 0.000 0.317 442 G HA3 0.526 4.486 3.960 -0.000 0.000 0.317 442 G C -0.086 174.754 174.900 -0.099 0.000 1.210 442 G CA -0.523 44.535 45.100 -0.071 0.000 0.930 442 G HN 1.181 nan 8.290 nan 0.000 0.468 443 I N 1.345 121.827 120.570 -0.147 0.000 2.532 443 I HA 0.794 4.964 4.170 -0.000 0.000 0.292 443 I C 0.113 176.095 176.117 -0.224 0.000 1.014 443 I CA -0.919 60.279 61.300 -0.171 0.000 1.340 443 I CB 1.965 39.828 38.000 -0.229 0.000 1.422 443 I HN 0.452 nan 8.210 nan 0.000 0.528 444 A N 6.850 129.439 122.820 -0.384 0.000 2.267 444 A HA 0.568 4.888 4.320 -0.000 0.000 0.315 444 A C -0.202 177.262 177.584 -0.200 0.000 1.297 444 A CA -0.796 51.005 52.037 -0.394 0.000 0.865 444 A CB 0.446 18.980 19.000 -0.776 0.000 1.165 444 A HN 0.856 nan 8.150 nan 0.000 0.513 445 R N 2.024 122.511 120.500 -0.022 0.000 2.347 445 R HA 0.241 4.581 4.340 -0.000 0.000 0.304 445 R C 0.201 176.574 176.300 0.122 0.000 1.072 445 R CA -0.588 55.579 56.100 0.112 0.000 0.980 445 R CB 0.615 30.995 30.300 0.134 0.000 0.986 445 R HN 0.606 nan 8.270 nan 0.000 0.448 446 L N 2.121 123.446 121.223 0.170 0.000 2.446 446 L HA 0.220 4.560 4.340 -0.000 0.000 0.219 446 L C 0.645 177.576 176.870 0.101 0.000 1.116 446 L CA 0.999 55.933 54.840 0.156 0.000 0.844 446 L CB -0.488 41.678 42.059 0.179 0.000 0.970 446 L HN 0.762 nan 8.230 nan 0.000 0.457 447 A N -2.641 120.235 122.820 0.094 0.000 2.524 447 A HA 0.789 5.109 4.320 -0.000 0.000 0.289 447 A C 0.313 177.938 177.584 0.068 0.000 1.248 447 A CA -0.080 51.992 52.037 0.058 0.000 0.712 447 A CB 0.468 19.490 19.000 0.036 0.000 1.312 447 A HN 0.335 nan 8.150 nan 0.000 0.441 448 G N -1.108 107.723 108.800 0.052 0.000 2.693 448 G HA2 0.002 3.962 3.960 -0.000 0.000 0.226 448 G HA3 0.002 3.962 3.960 -0.000 0.000 0.226 448 G C 0.790 175.722 174.900 0.054 0.000 1.354 448 G CA 0.690 45.830 45.100 0.066 0.000 0.873 448 G HN 1.424 nan 8.290 nan 0.000 0.562 449 T N 0.318 114.909 114.554 0.061 0.000 2.545 449 T HA 0.007 4.357 4.350 -0.000 0.000 0.261 449 T C 2.026 176.749 174.700 0.039 0.000 1.097 449 T CA 2.092 64.214 62.100 0.037 0.000 1.189 449 T CB -0.437 68.456 68.868 0.041 0.000 0.863 449 T HN 0.797 nan 8.240 nan 0.000 0.405 450 S N 2.343 118.073 115.700 0.050 0.000 3.983 450 S HA 0.305 4.775 4.470 -0.000 0.000 0.194 450 S C 0.229 174.853 174.600 0.040 0.000 1.464 450 S CA -0.679 57.542 58.200 0.036 0.000 1.021 450 S CB -0.297 62.917 63.200 0.023 0.000 1.424 450 S HN 0.575 nan 8.310 nan 0.000 0.473 451 S N -0.044 115.684 115.700 0.047 0.000 2.681 451 S HA 0.503 4.973 4.470 -0.000 0.000 0.299 451 S C 1.342 175.980 174.600 0.062 0.000 1.113 451 S CA -0.914 57.322 58.200 0.059 0.000 1.013 451 S CB 1.002 64.240 63.200 0.064 0.000 1.076 451 S HN 0.081 nan 8.310 nan 0.000 0.534 452 V N 1.064 121.028 119.914 0.083 0.000 2.255 452 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 452 V C 2.295 178.453 176.094 0.106 0.000 1.051 452 V CA 1.869 64.231 62.300 0.103 0.000 1.018 452 V CB -1.075 30.838 31.823 0.150 0.000 0.641 452 V HN 0.817 nan 8.190 nan 0.000 0.445 453 I N 0.648 121.285 120.570 0.113 0.000 2.208 453 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 453 I C 2.265 178.430 176.117 0.079 0.000 1.097 453 I CA 1.512 62.881 61.300 0.115 0.000 1.363 453 I CB -0.936 37.108 38.000 0.072 0.000 1.051 453 I HN 0.353 nan 8.210 nan 0.000 0.413 454 N N 0.477 119.211 118.700 0.056 0.000 2.137 454 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 454 N C 1.010 176.544 175.510 0.041 0.000 1.017 454 N CA 1.550 54.624 53.050 0.040 0.000 0.859 454 N CB -0.280 38.225 38.487 0.031 0.000 1.002 454 N HN 0.487 nan 8.380 nan 0.000 0.428 455 N N -0.051 118.677 118.700 0.048 0.000 2.280 455 N HA 0.178 4.918 4.740 -0.000 0.000 0.192 455 N C -0.454 175.083 175.510 0.045 0.000 1.109 455 N CA -0.067 53.007 53.050 0.041 0.000 0.855 455 N CB 0.485 38.995 38.487 0.037 0.000 0.974 455 N HN 0.087 nan 8.380 nan 0.000 0.482 456 L N 1.339 122.596 121.223 0.058 0.000 2.371 456 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 456 L C -2.042 174.856 176.870 0.047 0.000 1.124 456 L CA -2.009 52.864 54.840 0.056 0.000 0.816 456 L CB 0.475 42.581 42.059 0.079 0.000 1.129 456 L HN -0.185 nan 8.230 nan 0.000 0.448 457 P HA -0.063 nan 4.420 nan 0.000 0.268 457 P C 0.519 177.841 177.300 0.036 0.000 1.208 457 P CA -0.351 62.767 63.100 0.029 0.000 0.777 457 P CB 0.603 32.316 31.700 0.021 0.000 0.875 458 L N 2.622 123.863 121.223 0.031 0.000 2.043 458 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 458 L C 1.461 178.355 176.870 0.039 0.000 1.075 458 L CA 2.165 57.026 54.840 0.036 0.000 0.752 458 L CB -1.134 40.940 42.059 0.025 0.000 0.891 458 L HN 0.284 nan 8.230 nan 0.000 0.432 459 D N -1.006 119.411 120.400 0.028 0.000 2.117 459 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 459 D C 2.355 178.669 176.300 0.023 0.000 0.982 459 D CA 1.746 55.760 54.000 0.024 0.000 0.828 459 D CB -0.365 40.443 40.800 0.014 0.000 0.967 459 D HN 0.426 nan 8.370 nan 0.000 0.464 460 V N -0.632 119.294 119.914 0.020 0.000 2.427 460 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 460 V C 2.196 178.300 176.094 0.016 0.000 1.051 460 V CA 1.198 63.501 62.300 0.006 0.000 1.048 460 V CB -0.708 31.115 31.823 -0.001 0.000 0.666 460 V HN 0.021 nan 8.190 nan 0.000 0.456 461 V N 1.485 121.442 119.914 0.071 0.000 2.287 461 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 461 V C 3.208 179.412 176.094 0.183 0.000 1.053 461 V CA 2.391 64.793 62.300 0.170 0.000 1.027 461 V CB -1.675 30.256 31.823 0.179 0.000 0.646 461 V HN 0.697 nan 8.190 nan 0.000 0.447 462 A N 0.132 123.017 122.820 0.108 0.000 1.883 462 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 462 A C 2.404 180.026 177.584 0.065 0.000 1.186 462 A CA 2.479 54.569 52.037 0.090 0.000 0.624 462 A CB -0.874 18.157 19.000 0.053 0.000 0.822 462 A HN 0.608 nan 8.150 nan 0.000 0.444 463 A N -1.586 121.247 122.820 0.021 0.000 1.968 463 A HA 0.008 4.327 4.320 -0.000 0.000 0.217 463 A C 2.276 179.819 177.584 -0.067 0.000 1.169 463 A CA 2.072 54.100 52.037 -0.014 0.000 0.638 463 A CB -1.091 17.895 19.000 -0.023 0.000 0.812 463 A HN 0.426 nan 8.150 nan 0.000 0.446 464 T N -0.543 113.930 114.554 -0.136 0.000 2.708 464 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 464 T C 1.127 175.532 174.700 -0.493 0.000 1.037 464 T CA 1.783 63.654 62.100 -0.382 0.000 1.146 464 T CB -0.370 68.136 68.868 -0.604 0.000 0.865 464 T HN 0.484 nan 8.240 nan 0.000 0.435 465 F N 0.574 120.525 119.950 0.003 0.000 2.721 465 F HA 0.391 4.918 4.527 -0.000 0.000 0.301 465 F C 0.966 176.766 175.800 -0.000 0.000 1.096 465 F CA -0.530 57.471 58.000 0.001 0.000 1.308 465 F CB -0.231 38.771 39.000 0.004 0.000 1.086 465 F HN 0.024 nan 8.300 nan 0.000 0.587 466 N N 1.630 120.401 118.700 0.118 0.000 2.791 466 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 466 N C -1.359 174.200 175.510 0.082 0.000 1.082 466 N CA 0.294 53.388 53.050 0.074 0.000 0.680 466 N CB -1.390 37.126 38.487 0.049 0.000 0.918 466 N HN 0.305 nan 8.380 nan 0.000 0.555 467 L N 0.467 121.744 121.223 0.090 0.000 2.301 467 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 467 L C 0.903 177.801 176.870 0.047 0.000 1.016 467 L CA -1.017 53.864 54.840 0.068 0.000 0.821 467 L CB 1.515 43.621 42.059 0.078 0.000 1.346 467 L HN 0.166 nan 8.230 nan 0.000 0.429 468 Q N 0.845 120.664 119.800 0.032 0.000 2.368 468 Q HA 0.260 4.600 4.340 -0.000 0.000 0.237 468 Q C 0.460 176.475 176.000 0.024 0.000 0.987 468 Q CA -0.791 55.026 55.803 0.024 0.000 0.896 468 Q CB 1.033 29.780 28.738 0.016 0.000 1.241 468 Q HN 0.418 nan 8.270 nan 0.000 0.485 469 R N 1.904 122.416 120.500 0.020 0.000 2.113 469 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 469 R C 1.655 177.964 176.300 0.016 0.000 1.142 469 R CA 2.106 58.218 56.100 0.020 0.000 0.953 469 R CB -0.978 29.331 30.300 0.015 0.000 0.860 469 R HN 0.850 nan 8.270 nan 0.000 0.438 470 N N 0.924 119.630 118.700 0.010 0.000 2.244 470 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 470 N C 1.479 176.990 175.510 0.003 0.000 1.016 470 N CA 1.090 54.143 53.050 0.005 0.000 0.866 470 N CB -0.241 38.248 38.487 0.002 0.000 0.980 470 N HN 0.380 nan 8.380 nan 0.000 0.430 471 E N 0.849 121.053 120.200 0.006 0.000 2.077 471 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 471 E C 2.141 178.742 176.600 0.001 0.000 0.989 471 E CA 1.436 57.837 56.400 0.002 0.000 0.800 471 E CB -0.148 29.557 29.700 0.007 0.000 0.746 471 E HN 0.551 nan 8.360 nan 0.000 0.452 472 A N 1.182 124.013 122.820 0.018 0.000 1.877 472 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 472 A C 2.039 179.630 177.584 0.012 0.000 1.186 472 A CA 1.450 53.503 52.037 0.028 0.000 0.620 472 A CB -0.469 18.562 19.000 0.052 0.000 0.822 472 A HN 0.095 nan 8.150 nan 0.000 0.443 473 R N -0.665 119.841 120.500 0.009 0.000 2.103 473 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 473 R C 2.515 178.809 176.300 -0.009 0.000 1.142 473 R CA 2.052 58.153 56.100 0.001 0.000 0.960 473 R CB -0.329 29.971 30.300 0.000 0.000 0.858 473 R HN 0.731 nan 8.270 nan 0.000 0.439 474 Q N -0.036 119.756 119.800 -0.014 0.000 2.079 474 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 474 Q C 2.124 178.105 176.000 -0.031 0.000 0.974 474 Q CA 0.940 56.729 55.803 -0.023 0.000 0.840 474 Q CB -0.148 28.576 28.738 -0.023 0.000 0.898 474 Q HN 0.163 nan 8.270 nan 0.000 0.430 475 L N 1.448 122.648 121.223 -0.038 0.000 2.043 475 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 475 L C 1.652 178.499 176.870 -0.038 0.000 1.075 475 L CA 1.888 56.693 54.840 -0.058 0.000 0.752 475 L CB -0.180 41.827 42.059 -0.087 0.000 0.891 475 L HN 0.040 nan 8.230 nan 0.000 0.432 476 K N -1.946 118.444 120.400 -0.018 0.000 2.487 476 K HA 0.108 4.428 4.320 -0.000 0.000 0.192 476 K C 1.220 177.810 176.600 -0.016 0.000 1.027 476 K CA 0.768 57.051 56.287 -0.006 0.000 1.054 476 K CB 0.234 32.739 32.500 0.008 0.000 0.824 476 K HN 0.275 nan 8.250 nan 0.000 0.510 477 S N -0.471 115.213 115.700 -0.027 0.000 2.612 477 S HA 0.054 4.524 4.470 -0.000 0.000 0.278 477 S C 0.879 175.445 174.600 -0.057 0.000 1.082 477 S CA -0.364 57.812 58.200 -0.040 0.000 1.185 477 S CB 0.201 63.381 63.200 -0.033 0.000 1.077 477 S HN 0.173 nan 8.310 nan 0.000 0.585 478 N N 2.894 121.566 118.700 -0.047 0.000 2.443 478 N HA 0.005 4.745 4.740 -0.000 0.000 0.184 478 N C 0.248 175.719 175.510 -0.065 0.000 1.037 478 N CA 0.854 53.874 53.050 -0.050 0.000 0.896 478 N CB -0.177 38.289 38.487 -0.034 0.000 0.959 478 N HN 0.306 nan 8.380 nan 0.000 0.442 479 N N 0.153 118.814 118.700 -0.065 0.000 2.479 479 N HA 0.237 4.977 4.740 -0.000 0.000 0.261 479 N C -2.493 172.925 175.510 -0.154 0.000 0.979 479 N CA -1.947 51.056 53.050 -0.078 0.000 0.930 479 N CB 1.723 40.218 38.487 0.013 0.000 1.172 479 N HN -0.098 nan 8.380 nan 0.000 0.499 480 P HA 0.265 nan 4.420 nan 0.000 0.268 480 P C -0.669 176.407 177.300 -0.373 0.000 1.329 480 P CA -0.010 62.869 63.100 -0.369 0.000 0.899 480 P CB -0.113 31.317 31.700 -0.449 0.000 1.378 481 F N 0.467 120.423 119.950 0.010 0.000 2.379 481 F HA 0.378 4.905 4.527 -0.000 0.000 0.332 481 F C 2.015 177.837 175.800 0.037 0.000 1.096 481 F CA -0.812 57.197 58.000 0.017 0.000 1.105 481 F CB 0.874 39.876 39.000 0.003 0.000 1.189 481 F HN -0.315 nan 8.300 nan 0.000 0.515 482 K N 1.423 121.977 120.400 0.256 0.000 1.973 482 K HA -0.130 4.190 4.320 -0.000 0.000 0.212 482 K C 1.280 178.027 176.600 0.245 0.000 1.047 482 K CA 2.111 58.513 56.287 0.192 0.000 0.937 482 K CB -0.239 32.357 32.500 0.160 0.000 0.721 482 K HN 0.625 nan 8.250 nan 0.000 0.440 483 F N -0.972 119.017 119.950 0.065 0.000 2.570 483 F HA 0.328 4.855 4.527 -0.000 0.000 0.290 483 F C -0.643 175.209 175.800 0.087 0.000 0.910 483 F CA -0.680 57.341 58.000 0.035 0.000 1.119 483 F CB 0.488 39.464 39.000 -0.040 0.000 0.922 483 F HN -0.159 nan 8.300 nan 0.000 0.703 484 L N 2.379 123.659 121.223 0.095 0.000 2.380 484 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 484 L C -0.078 176.751 176.870 -0.069 0.000 1.138 484 L CA -0.569 54.247 54.840 -0.039 0.000 0.832 484 L CB 0.892 42.920 42.059 -0.053 0.000 1.124 484 L HN 0.041 nan 8.230 nan 0.000 0.454 485 V N 5.357 125.212 119.914 -0.099 0.000 2.409 485 V HA 0.636 4.756 4.120 -0.000 0.000 0.291 485 V C -2.419 173.590 176.094 -0.140 0.000 1.020 485 V CA -2.024 60.233 62.300 -0.072 0.000 0.848 485 V CB 1.958 33.779 31.823 -0.003 0.000 0.990 485 V HN 0.647 nan 8.190 nan 0.000 0.430 486 P HA 0.282 nan 4.420 nan 0.000 0.269 486 P C -0.100 177.152 177.300 -0.080 0.000 1.215 486 P CA 0.196 63.178 63.100 -0.197 0.000 0.780 486 P CB 0.521 32.057 31.700 -0.272 0.000 0.898 487 A N 2.438 125.228 122.820 -0.051 0.000 2.507 487 A HA 0.216 4.536 4.320 -0.000 0.000 0.235 487 A C 0.744 178.321 177.584 -0.012 0.000 1.070 487 A CA 0.210 52.233 52.037 -0.024 0.000 0.768 487 A CB -0.098 18.899 19.000 -0.005 0.000 1.011 487 A HN 0.567 nan 8.150 nan 0.000 0.502 488 R N 1.225 121.720 120.500 -0.009 0.000 2.542 488 R HA 0.730 5.069 4.340 -0.000 0.000 0.227 488 R C -0.186 176.114 176.300 -0.000 0.000 1.257 488 R CA -0.212 55.888 56.100 -0.000 0.000 1.053 488 R CB -0.210 30.088 30.300 -0.004 0.000 1.463 488 R HN 0.720 nan 8.270 nan 0.000 0.550 489 E N 0.000 120.201 120.200 0.001 0.000 2.725 489 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 489 E CA 0.000 56.400 56.400 0.001 0.000 0.976 489 E CB 0.000 29.703 29.700 0.005 0.000 0.812 489 E HN 0.000 nan 8.360 nan 0.000 0.440