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 1csh_1_A DATA FIRST_RESID 3 DATA SEQUENCE STNLKDVLAS LIPKEQARIK TFRQQHGNTA VGQITVDMSY GGMRGMKGLI DATA SEQUENCE YETSVLDPDE GIRFRGFSIP ECQKLLPKAG GGEEPLPEGL FWLLVTGQIP DATA SEQUENCE TPEQVSWVSK EWAKRAALPS HVVTMLDNFP TNLHPMSQLS AAITALNSES DATA SEQUENCE NFARAYAEGI NRTKYWEFVY EDAMDLIAKL PCVAAKIYRN LYRAGSSIGA DATA SEQUENCE IDSKLDWSHN FTNMLGYTDP QFTELMRLYL TIHSDHEGGN VSAHTSHLVG DATA SEQUENCE SALSDPYLSF AAAMNGLAGP LHGLANQEVL LWLSQLQKDL GADASDEKLR DATA SEQUENCE DYIWNTLNSG RVVPGYGHAV LRKTDPRYTC QREFALKHLP SDPMFKLVAQ DATA SEQUENCE LYKIVPNVLL EQGKAKNPWP NVDAHSGVLL QYYGMTEMNY YTVLFGVSRA DATA SEQUENCE LGVLAQLIWS RALGFPLERP KSMSTAGLEK LSAGG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.519 174.600 -0.135 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 3 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 4 T N 2.608 117.020 114.554 -0.238 0.000 2.882 4 T HA 0.594 4.923 4.350 -0.034 0.000 0.287 4 T C -0.629 173.602 174.700 -0.780 0.000 0.992 4 T CA -0.225 61.599 62.100 -0.459 0.000 1.076 4 T CB 0.868 69.387 68.868 -0.582 0.000 0.961 4 T HN 0.442 nan 8.240 nan 0.000 0.490 5 N N 2.649 120.959 118.700 -0.651 0.000 2.812 5 N HA 0.122 4.841 4.740 -0.034 0.000 0.262 5 N C 0.497 175.759 175.510 -0.413 0.000 1.241 5 N CA -0.329 52.358 53.050 -0.605 0.000 0.854 5 N CB 0.657 39.018 38.487 -0.210 0.000 1.506 5 N HN 0.344 nan 8.380 nan 0.000 0.576 6 L N 4.163 125.094 121.223 -0.486 0.000 2.079 6 L HA -0.054 4.265 4.340 -0.034 0.000 0.210 6 L C 2.204 178.937 176.870 -0.228 0.000 1.081 6 L CA 1.913 56.578 54.840 -0.291 0.000 0.752 6 L CB -0.340 41.716 42.059 -0.005 0.000 0.896 6 L HN 0.584 nan 8.230 nan 0.000 0.433 7 K N -0.864 119.404 120.400 -0.220 0.000 2.097 7 K HA -0.189 4.110 4.320 -0.034 0.000 0.206 7 K C 1.616 178.113 176.600 -0.172 0.000 1.049 7 K CA 1.618 57.663 56.287 -0.402 0.000 0.933 7 K CB -0.068 32.080 32.500 -0.588 0.000 0.717 7 K HN 0.404 nan 8.250 nan 0.000 0.442 8 D N -0.018 120.297 120.400 -0.142 0.000 2.183 8 D HA -0.102 4.517 4.640 -0.034 0.000 0.203 8 D C 1.851 178.086 176.300 -0.109 0.000 0.969 8 D CA 0.704 54.647 54.000 -0.095 0.000 0.842 8 D CB 0.128 40.876 40.800 -0.086 0.000 0.957 8 D HN 0.019 nan 8.370 nan 0.000 0.484 9 V N 0.980 120.805 119.914 -0.148 0.000 2.379 9 V HA -0.165 3.934 4.120 -0.034 0.000 0.245 9 V C 2.642 178.617 176.094 -0.199 0.000 1.044 9 V CA 0.916 63.130 62.300 -0.144 0.000 1.036 9 V CB -0.331 31.401 31.823 -0.152 0.000 0.664 9 V HN 0.165 nan 8.190 nan 0.000 0.453 10 L N 0.207 121.254 121.223 -0.294 0.000 2.083 10 L HA -0.169 4.150 4.340 -0.034 0.000 0.209 10 L C 2.685 179.237 176.870 -0.530 0.000 1.083 10 L CA 1.496 56.044 54.840 -0.486 0.000 0.752 10 L CB -0.686 40.961 42.059 -0.687 0.000 0.899 10 L HN 0.368 nan 8.230 nan 0.000 0.433 11 A N -1.128 121.522 122.820 -0.283 0.000 2.024 11 A HA -0.206 4.093 4.320 -0.034 0.000 0.220 11 A C 2.466 179.972 177.584 -0.129 0.000 1.164 11 A CA 2.215 54.180 52.037 -0.120 0.000 0.643 11 A CB -0.425 18.614 19.000 0.065 0.000 0.806 11 A HN 0.408 nan 8.150 nan 0.000 0.451 12 S N -0.994 114.631 115.700 -0.124 0.000 2.406 12 S HA 0.094 4.543 4.470 -0.034 0.000 0.224 12 S C 1.790 176.342 174.600 -0.079 0.000 1.030 12 S CA 0.745 58.897 58.200 -0.081 0.000 0.958 12 S CB -0.269 62.895 63.200 -0.059 0.000 0.811 12 S HN 0.491 nan 8.310 nan 0.000 0.489 13 L N 1.314 122.479 121.223 -0.097 0.000 2.056 13 L HA -0.062 4.258 4.340 -0.034 0.000 0.207 13 L C 1.997 178.877 176.870 0.016 0.000 1.078 13 L CA 1.048 55.880 54.840 -0.012 0.000 0.749 13 L CB -0.390 41.697 42.059 0.047 0.000 0.901 13 L HN 0.289 nan 8.230 nan 0.000 0.433 14 I N 0.007 120.477 120.570 -0.167 0.000 2.068 14 I HA -0.294 3.855 4.170 -0.034 0.000 0.238 14 I C -0.507 175.571 176.117 -0.065 0.000 1.046 14 I CA 1.782 62.953 61.300 -0.214 0.000 1.306 14 I CB -1.649 35.956 38.000 -0.660 0.000 1.023 14 I HN 0.255 nan 8.210 nan 0.000 0.399 15 P HA -0.168 nan 4.420 nan 0.000 0.219 15 P C 1.028 178.330 177.300 0.004 0.000 1.146 15 P CA 1.497 64.584 63.100 -0.021 0.000 0.808 15 P CB -0.205 31.485 31.700 -0.018 0.000 0.779 16 K N -0.142 120.261 120.400 0.004 0.000 2.062 16 K HA -0.061 4.238 4.320 -0.034 0.000 0.205 16 K C 1.820 178.431 176.600 0.018 0.000 1.051 16 K CA 0.923 57.216 56.287 0.009 0.000 0.941 16 K CB -0.564 31.937 32.500 0.000 0.000 0.719 16 K HN 0.145 nan 8.250 nan 0.000 0.440 17 E N 1.859 122.081 120.200 0.037 0.000 2.106 17 E HA -0.144 4.186 4.350 -0.034 0.000 0.192 17 E C 2.153 178.788 176.600 0.059 0.000 0.984 17 E CA 1.018 57.436 56.400 0.030 0.000 0.806 17 E CB -0.123 29.602 29.700 0.041 0.000 0.750 17 E HN 0.378 nan 8.360 nan 0.000 0.458 18 Q N 0.212 120.055 119.800 0.072 0.000 2.112 18 Q HA -0.170 4.149 4.340 -0.034 0.000 0.206 18 Q C 2.121 178.165 176.000 0.074 0.000 0.987 18 Q CA 1.824 57.673 55.803 0.076 0.000 0.858 18 Q CB -0.205 28.565 28.738 0.053 0.000 0.905 18 Q HN 0.245 nan 8.270 nan 0.000 0.420 19 A N 1.330 124.182 122.820 0.054 0.000 1.929 19 A HA -0.198 4.101 4.320 -0.034 0.000 0.216 19 A C 2.018 179.641 177.584 0.064 0.000 1.176 19 A CA 1.424 53.492 52.037 0.052 0.000 0.628 19 A CB -0.534 18.487 19.000 0.035 0.000 0.816 19 A HN 0.368 nan 8.150 nan 0.000 0.444 20 R N 0.006 120.539 120.500 0.054 0.000 2.091 20 R HA -0.085 4.234 4.340 -0.034 0.000 0.238 20 R C 1.738 178.107 176.300 0.115 0.000 1.136 20 R CA 2.098 58.231 56.100 0.054 0.000 0.959 20 R CB -0.525 29.777 30.300 0.003 0.000 0.856 20 R HN 0.455 nan 8.270 nan 0.000 0.437 21 I N 1.146 121.794 120.570 0.129 0.000 2.439 21 I HA -0.193 3.956 4.170 -0.034 0.000 0.251 21 I C 2.629 178.871 176.117 0.208 0.000 1.139 21 I CA 1.304 62.732 61.300 0.214 0.000 1.438 21 I CB -0.245 37.878 38.000 0.205 0.000 1.085 21 I HN 0.314 nan 8.210 nan 0.000 0.427 22 K N 0.998 121.484 120.400 0.142 0.000 2.002 22 K HA -0.182 4.118 4.320 -0.034 0.000 0.209 22 K C 1.993 178.653 176.600 0.100 0.000 1.048 22 K CA 2.204 58.555 56.287 0.106 0.000 0.930 22 K CB -0.282 32.266 32.500 0.080 0.000 0.714 22 K HN 0.117 nan 8.250 nan 0.000 0.438 23 T N 0.795 115.417 114.554 0.114 0.000 2.708 23 T HA -0.147 4.182 4.350 -0.034 0.000 0.266 23 T C 1.411 176.214 174.700 0.170 0.000 1.037 23 T CA 1.385 63.552 62.100 0.112 0.000 1.146 23 T CB -0.456 68.474 68.868 0.104 0.000 0.865 23 T HN 0.326 nan 8.240 nan 0.000 0.435 24 F N 2.341 122.323 119.950 0.053 0.000 2.161 24 F HA -0.039 4.466 4.527 -0.036 0.000 0.300 24 F C 2.257 178.115 175.800 0.097 0.000 1.089 24 F CA 1.100 59.152 58.000 0.086 0.000 1.282 24 F CB -0.343 38.695 39.000 0.064 0.000 1.010 24 F HN -0.047 nan 8.300 nan 0.000 0.485 25 R N -0.231 120.226 120.500 -0.072 0.000 2.189 25 R HA -0.091 4.229 4.340 -0.034 0.000 0.218 25 R C 2.237 178.453 176.300 -0.140 0.000 1.074 25 R CA 1.102 57.071 56.100 -0.218 0.000 0.991 25 R CB -0.263 29.992 30.300 -0.076 0.000 0.883 25 R HN 0.476 nan 8.270 nan 0.000 0.457 26 Q N 0.183 119.948 119.800 -0.059 0.000 2.079 26 Q HA -0.186 4.134 4.340 -0.034 0.000 0.200 26 Q C 1.904 177.843 176.000 -0.101 0.000 0.974 26 Q CA 1.386 57.157 55.803 -0.053 0.000 0.840 26 Q CB 0.089 28.819 28.738 -0.013 0.000 0.898 26 Q HN 0.420 nan 8.270 nan 0.000 0.430 27 Q N -1.021 118.709 119.800 -0.117 0.000 2.212 27 Q HA -0.046 4.273 4.340 -0.034 0.000 0.199 27 Q C 0.931 176.639 176.000 -0.488 0.000 0.950 27 Q CA 0.757 56.411 55.803 -0.248 0.000 0.863 27 Q CB 0.490 29.124 28.738 -0.173 0.000 0.944 27 Q HN 0.378 nan 8.270 nan 0.000 0.465 28 H N -1.939 116.977 119.070 -0.257 0.000 2.916 28 H HA 0.220 4.756 4.556 -0.034 0.000 0.262 28 H C 1.381 176.507 175.328 -0.337 0.000 1.178 28 H CA 0.409 56.274 56.048 -0.305 0.000 1.090 28 H CB 0.809 30.305 29.762 -0.442 0.000 1.657 28 H HN 0.302 nan 8.280 nan 0.000 0.601 29 G N 1.830 110.507 108.800 -0.206 0.000 2.485 29 G HA2 -0.282 3.658 3.960 -0.034 0.000 0.221 29 G HA3 -0.282 3.658 3.960 -0.034 0.000 0.221 29 G C 1.382 176.223 174.900 -0.099 0.000 1.115 29 G CA 0.912 45.911 45.100 -0.167 0.000 0.751 29 G HN 0.434 nan 8.290 nan 0.000 0.567 30 N N 0.011 118.666 118.700 -0.075 0.000 2.230 30 N HA 0.016 4.736 4.740 -0.034 0.000 0.202 30 N C 0.016 175.514 175.510 -0.020 0.000 1.119 30 N CA 0.060 53.083 53.050 -0.045 0.000 0.851 30 N CB -0.076 38.386 38.487 -0.043 0.000 0.990 30 N HN -0.021 nan 8.380 nan 0.000 0.497 31 T N 1.426 115.980 114.554 0.000 0.000 2.901 31 T HA 0.405 4.734 4.350 -0.034 0.000 0.301 31 T C 0.227 174.932 174.700 0.009 0.000 1.012 31 T CA -0.331 61.794 62.100 0.042 0.000 1.135 31 T CB 1.171 70.122 68.868 0.139 0.000 0.936 31 T HN 0.334 nan 8.240 nan 0.000 0.539 32 A N 2.431 125.258 122.820 0.010 0.000 2.320 32 A HA 0.483 4.782 4.320 -0.034 0.000 0.287 32 A C 1.259 178.843 177.584 -0.000 0.000 1.181 32 A CA -0.723 51.314 52.037 0.000 0.000 0.831 32 A CB 0.275 19.275 19.000 -0.001 0.000 1.102 32 A HN 0.918 nan 8.150 nan 0.000 0.513 33 V N 0.653 120.563 119.914 -0.006 0.000 3.660 33 V HA 0.628 4.728 4.120 -0.034 0.000 0.276 33 V C 0.656 176.745 176.094 -0.009 0.000 1.317 33 V CA 0.814 63.110 62.300 -0.007 0.000 1.097 33 V CB -0.616 31.204 31.823 -0.006 0.000 0.863 33 V HN 1.553 nan 8.190 nan 0.000 0.438 34 G N -0.729 108.066 108.800 -0.009 0.000 2.342 34 G HA2 0.505 4.445 3.960 -0.034 0.000 0.297 34 G HA3 0.505 4.445 3.960 -0.034 0.000 0.297 34 G C -2.059 172.837 174.900 -0.007 0.000 1.313 34 G CA -0.691 44.403 45.100 -0.009 0.000 0.830 34 G HN 0.203 nan 8.290 nan 0.000 0.506 35 Q N -0.916 118.881 119.800 -0.006 0.000 2.433 35 Q HA 0.632 4.952 4.340 -0.034 0.000 0.279 35 Q C -0.994 175.004 176.000 -0.003 0.000 1.105 35 Q CA -0.840 54.961 55.803 -0.004 0.000 0.815 35 Q CB 3.054 31.792 28.738 -0.000 0.000 1.403 35 Q HN 0.481 nan 8.270 nan 0.000 0.435 36 I N 1.370 121.939 120.570 -0.002 0.000 2.378 36 I HA 0.333 4.482 4.170 -0.034 0.000 0.291 36 I C 0.281 176.401 176.117 0.006 0.000 0.992 36 I CA -0.471 60.828 61.300 -0.002 0.000 1.154 36 I CB 1.770 39.766 38.000 -0.008 0.000 1.315 36 I HN 0.630 nan 8.210 nan 0.000 0.448 37 T N 1.616 116.178 114.554 0.014 0.000 2.949 37 T HA 0.390 4.719 4.350 -0.034 0.000 0.287 37 T C 1.067 175.794 174.700 0.044 0.000 1.034 37 T CA -0.764 61.352 62.100 0.026 0.000 1.018 37 T CB 1.897 70.782 68.868 0.029 0.000 1.135 37 T HN 0.188 nan 8.240 nan 0.000 0.532 38 V N 0.985 120.940 119.914 0.069 0.000 2.287 38 V HA -0.156 3.944 4.120 -0.034 0.000 0.248 38 V C 2.483 178.698 176.094 0.202 0.000 1.053 38 V CA 2.168 64.548 62.300 0.134 0.000 1.027 38 V CB -0.829 31.087 31.823 0.156 0.000 0.646 38 V HN 0.888 nan 8.190 nan 0.000 0.447 39 D N -0.569 119.914 120.400 0.139 0.000 2.178 39 D HA -0.156 4.463 4.640 -0.034 0.000 0.201 39 D C 2.149 178.515 176.300 0.111 0.000 0.980 39 D CA 1.351 55.429 54.000 0.130 0.000 0.842 39 D CB -0.199 40.640 40.800 0.065 0.000 0.948 39 D HN 0.385 nan 8.370 nan 0.000 0.472 40 M N -0.237 119.403 119.600 0.067 0.000 2.175 40 M HA -0.095 4.364 4.480 -0.034 0.000 0.264 40 M C 2.203 178.518 176.300 0.026 0.000 1.063 40 M CA 0.851 56.174 55.300 0.038 0.000 1.119 40 M CB 0.111 32.720 32.600 0.015 0.000 1.377 40 M HN -0.157 nan 8.290 nan 0.000 0.415 41 S N -0.875 114.828 115.700 0.007 0.000 2.406 41 S HA -0.088 4.362 4.470 -0.034 0.000 0.228 41 S C 1.560 176.093 174.600 -0.112 0.000 1.020 41 S CA 0.979 59.131 58.200 -0.081 0.000 0.965 41 S CB -0.237 62.866 63.200 -0.162 0.000 0.798 41 S HN 0.409 nan 8.310 nan 0.000 0.488 42 Y N 1.194 121.492 120.300 -0.002 0.000 2.420 42 Y HA 0.184 4.715 4.550 -0.033 0.000 0.292 42 Y C 2.237 178.134 175.900 -0.005 0.000 1.119 42 Y CA 0.432 58.530 58.100 -0.003 0.000 1.229 42 Y CB -0.319 38.140 38.460 -0.003 0.000 1.026 42 Y HN 0.303 nan 8.280 nan 0.000 0.554 43 G N -0.892 107.992 108.800 0.141 0.000 3.496 43 G HA2 0.339 4.279 3.960 -0.034 0.000 0.273 43 G HA3 0.339 4.279 3.960 -0.034 0.000 0.273 43 G C 1.088 176.009 174.900 0.034 0.000 1.279 43 G CA 0.136 45.281 45.100 0.074 0.000 1.041 43 G HN 0.483 nan 8.290 nan 0.000 0.539 44 G N 0.582 109.396 108.800 0.023 0.000 2.273 44 G HA2 -0.305 3.634 3.960 -0.034 0.000 0.280 44 G HA3 -0.305 3.634 3.960 -0.034 0.000 0.280 44 G C 0.875 175.776 174.900 0.002 0.000 1.047 44 G CA 0.302 45.406 45.100 0.006 0.000 0.869 44 G HN 1.009 nan 8.290 nan 0.000 0.502 45 M N -2.883 116.717 119.600 0.001 0.000 2.682 45 M HA -0.205 4.254 4.480 -0.034 0.000 0.196 45 M C 0.956 177.250 176.300 -0.010 0.000 0.542 45 M CA 1.460 56.757 55.300 -0.005 0.000 0.593 45 M CB -0.862 31.734 32.600 -0.007 0.000 2.183 45 M HN 0.491 nan 8.290 nan 0.000 0.663 46 R N 1.237 121.735 120.500 -0.002 0.000 2.484 46 R HA 0.312 4.632 4.340 -0.034 0.000 0.293 46 R C 1.321 177.619 176.300 -0.005 0.000 1.023 46 R CA 1.873 57.970 56.100 -0.005 0.000 1.037 46 R CB 0.145 30.446 30.300 0.001 0.000 0.951 46 R HN 0.526 nan 8.270 nan 0.000 0.418 47 G N 3.412 112.205 108.800 -0.012 0.000 2.159 47 G HA2 -0.299 3.640 3.960 -0.034 0.000 0.256 47 G HA3 -0.299 3.640 3.960 -0.034 0.000 0.256 47 G C 0.023 174.912 174.900 -0.019 0.000 0.977 47 G CA 0.299 45.392 45.100 -0.012 0.000 0.652 47 G HN 0.519 nan 8.290 nan 0.000 0.531 48 M N 0.306 119.890 119.600 -0.026 0.000 2.209 48 M HA 0.337 4.796 4.480 -0.034 0.000 0.355 48 M C 0.415 176.688 176.300 -0.045 0.000 1.171 48 M CA -0.273 55.010 55.300 -0.030 0.000 1.069 48 M CB 1.316 33.899 32.600 -0.028 0.000 1.622 48 M HN -0.001 nan 8.290 nan 0.000 0.459 49 K N 1.913 122.288 120.400 -0.041 0.000 2.278 49 K HA 0.218 4.518 4.320 -0.034 0.000 0.289 49 K C 0.807 177.372 176.600 -0.058 0.000 1.080 49 K CA -0.118 56.139 56.287 -0.051 0.000 0.934 49 K CB 0.356 32.834 32.500 -0.037 0.000 1.093 49 K HN 0.946 nan 8.250 nan 0.000 0.459 50 G N 3.350 112.100 108.800 -0.084 0.000 3.274 50 G HA2 0.205 4.145 3.960 -0.034 0.000 0.250 50 G HA3 0.205 4.145 3.960 -0.034 0.000 0.250 50 G C -0.083 174.754 174.900 -0.105 0.000 1.024 50 G CA -0.118 44.931 45.100 -0.085 0.000 0.840 50 G HN 0.372 nan 8.290 nan 0.000 0.522 51 L N 0.762 121.911 121.223 -0.125 0.000 2.424 51 L HA 0.538 4.858 4.340 -0.034 0.000 0.258 51 L C -1.084 175.744 176.870 -0.070 0.000 0.995 51 L CA -1.136 53.628 54.840 -0.127 0.000 0.821 51 L CB 2.652 44.568 42.059 -0.239 0.000 1.383 51 L HN -0.183 nan 8.230 nan 0.000 0.410 52 I N 1.792 122.337 120.570 -0.040 0.000 2.336 52 I HA 0.321 4.470 4.170 -0.034 0.000 0.292 52 I C -1.246 175.008 176.117 0.229 0.000 0.991 52 I CA -0.278 61.053 61.300 0.051 0.000 1.227 52 I CB 1.311 39.305 38.000 -0.009 0.000 1.366 52 I HN 0.496 nan 8.210 nan 0.000 0.466 53 Y N 5.856 126.189 120.300 0.054 0.000 2.307 53 Y HA 0.250 4.776 4.550 -0.039 0.000 0.323 53 Y C 0.823 176.747 175.900 0.040 0.000 1.100 53 Y CA -0.450 57.692 58.100 0.070 0.000 1.140 53 Y CB 1.382 39.821 38.460 -0.035 0.000 1.159 53 Y HN 0.568 nan 8.280 nan 0.000 0.436 54 E N 1.233 121.359 120.200 -0.123 0.000 2.170 54 E HA -0.084 4.245 4.350 -0.034 0.000 0.191 54 E C 1.770 178.278 176.600 -0.154 0.000 0.981 54 E CA 1.477 57.776 56.400 -0.169 0.000 0.830 54 E CB 0.072 29.561 29.700 -0.352 0.000 0.775 54 E HN 0.865 nan 8.360 nan 0.000 0.470 55 T N -0.517 113.936 114.554 -0.168 0.000 2.821 55 T HA -0.068 4.261 4.350 -0.034 0.000 0.267 55 T C 1.280 176.082 174.700 0.170 0.000 1.046 55 T CA 0.946 63.041 62.100 -0.009 0.000 1.139 55 T CB -0.076 68.789 68.868 -0.005 0.000 0.871 55 T HN 0.123 nan 8.240 nan 0.000 0.454 56 S N -0.901 114.948 115.700 0.248 0.000 2.570 56 S HA 0.686 5.136 4.470 -0.034 0.000 0.270 56 S C -1.508 173.156 174.600 0.106 0.000 1.149 56 S CA -0.992 57.326 58.200 0.196 0.000 0.837 56 S CB 2.270 65.641 63.200 0.285 0.000 1.124 56 S HN 0.208 nan 8.310 nan 0.000 0.465 57 V N 1.591 121.486 119.914 -0.031 0.000 2.686 57 V HA 0.613 4.712 4.120 -0.034 0.000 0.306 57 V C -1.276 174.715 176.094 -0.173 0.000 1.065 57 V CA -0.634 61.616 62.300 -0.082 0.000 0.894 57 V CB 1.661 33.439 31.823 -0.075 0.000 1.004 57 V HN 0.931 nan 8.190 nan 0.000 0.424 58 L N 3.588 124.690 121.223 -0.201 0.000 2.296 58 L HA 0.680 4.999 4.340 -0.034 0.000 0.286 58 L C -0.462 176.304 176.870 -0.174 0.000 1.023 58 L CA 0.193 54.874 54.840 -0.264 0.000 0.812 58 L CB 1.432 43.261 42.059 -0.383 0.000 1.223 58 L HN 0.792 nan 8.230 nan 0.000 0.421 59 D N 5.734 126.039 120.400 -0.159 0.000 2.198 59 D HA 0.427 5.047 4.640 -0.034 0.000 0.245 59 D C -1.881 174.359 176.300 -0.100 0.000 1.079 59 D CA -1.885 52.048 54.000 -0.113 0.000 0.854 59 D CB 1.921 42.658 40.800 -0.105 0.000 1.148 59 D HN 0.360 nan 8.370 nan 0.000 0.456 60 P HA -0.070 nan 4.420 nan 0.000 0.220 60 P C 0.165 177.439 177.300 -0.043 0.000 1.148 60 P CA 0.972 64.047 63.100 -0.042 0.000 0.803 60 P CB 0.342 32.035 31.700 -0.011 0.000 0.782 61 D N -0.849 119.520 120.400 -0.053 0.000 2.338 61 D HA -0.013 4.606 4.640 -0.034 0.000 0.224 61 D C 1.621 177.874 176.300 -0.080 0.000 0.967 61 D CA 0.738 54.703 54.000 -0.058 0.000 0.896 61 D CB -0.068 40.704 40.800 -0.047 0.000 1.028 61 D HN 0.246 nan 8.370 nan 0.000 0.493 62 E N 0.358 120.509 120.200 -0.082 0.000 2.447 62 E HA 0.275 4.604 4.350 -0.034 0.000 0.195 62 E C 0.850 177.389 176.600 -0.102 0.000 1.028 62 E CA 0.209 56.556 56.400 -0.088 0.000 0.876 62 E CB 0.823 30.474 29.700 -0.080 0.000 0.885 62 E HN 0.229 nan 8.360 nan 0.000 0.500 63 G N 1.105 109.834 108.800 -0.119 0.000 2.627 63 G HA2 -0.268 3.671 3.960 -0.034 0.000 0.214 63 G HA3 -0.268 3.671 3.960 -0.034 0.000 0.214 63 G C -0.561 174.226 174.900 -0.188 0.000 1.331 63 G CA -0.484 44.536 45.100 -0.133 0.000 0.891 63 G HN 0.135 nan 8.290 nan 0.000 0.539 64 I N 0.816 121.256 120.570 -0.217 0.000 2.634 64 I HA 0.569 4.718 4.170 -0.034 0.000 0.284 64 I C 0.875 176.741 176.117 -0.419 0.000 1.124 64 I CA 0.072 61.155 61.300 -0.361 0.000 1.417 64 I CB 0.516 38.282 38.000 -0.390 0.000 1.396 64 I HN 0.555 nan 8.210 nan 0.000 0.571 65 R N 6.215 126.472 120.500 -0.407 0.000 2.513 65 R HA 0.417 4.736 4.340 -0.034 0.000 0.301 65 R C -1.592 174.548 176.300 -0.266 0.000 0.968 65 R CA -0.621 55.296 56.100 -0.305 0.000 0.872 65 R CB 1.289 31.490 30.300 -0.164 0.000 1.177 65 R HN 0.354 nan 8.270 nan 0.000 0.444 66 F N 3.251 123.266 119.950 0.109 0.000 2.350 66 F HA 0.327 4.831 4.527 -0.038 0.000 0.365 66 F C 0.718 176.616 175.800 0.162 0.000 1.122 66 F CA -0.843 57.240 58.000 0.139 0.000 1.139 66 F CB 0.911 40.017 39.000 0.175 0.000 1.220 66 F HN 0.365 nan 8.300 nan 0.000 0.499 67 R N 2.136 122.769 120.500 0.222 0.000 3.416 67 R HA -0.229 4.090 4.340 -0.034 0.000 0.263 67 R C 1.178 177.438 176.300 -0.067 0.000 1.053 67 R CA 0.785 56.943 56.100 0.096 0.000 0.705 67 R CB -1.992 28.412 30.300 0.174 0.000 1.124 67 R HN 1.177 nan 8.270 nan 0.000 0.444 68 G N -1.731 106.990 108.800 -0.132 0.000 2.217 68 G HA2 -0.342 3.597 3.960 -0.034 0.000 0.246 68 G HA3 -0.342 3.597 3.960 -0.034 0.000 0.246 68 G C 0.046 174.691 174.900 -0.425 0.000 0.990 68 G CA 0.278 45.172 45.100 -0.344 0.000 0.627 68 G HN 0.288 nan 8.290 nan 0.000 0.522 69 F N 2.376 122.353 119.950 0.044 0.000 2.421 69 F HA 0.659 5.165 4.527 -0.036 0.000 0.337 69 F C 1.053 176.874 175.800 0.035 0.000 1.105 69 F CA -0.343 57.691 58.000 0.056 0.000 1.049 69 F CB 1.780 40.845 39.000 0.108 0.000 1.139 69 F HN 0.244 nan 8.300 nan 0.000 0.479 70 S N 2.557 118.371 115.700 0.189 0.000 2.632 70 S HA 0.387 4.836 4.470 -0.034 0.000 0.267 70 S C 1.248 175.939 174.600 0.153 0.000 1.276 70 S CA -0.749 57.496 58.200 0.074 0.000 0.998 70 S CB 0.743 63.962 63.200 0.032 0.000 0.953 70 S HN 0.634 nan 8.310 nan 0.000 0.547 71 I N 1.199 121.827 120.570 0.097 0.000 2.113 71 I HA -0.134 4.015 4.170 -0.034 0.000 0.242 71 I C -0.728 175.456 176.117 0.112 0.000 1.064 71 I CA 1.466 62.857 61.300 0.152 0.000 1.320 71 I CB -1.736 36.322 38.000 0.097 0.000 1.028 71 I HN 0.511 nan 8.210 nan 0.000 0.406 72 P HA -0.173 nan 4.420 nan 0.000 0.216 72 P C 1.367 178.705 177.300 0.064 0.000 1.150 72 P CA 1.523 64.655 63.100 0.054 0.000 0.837 72 P CB -0.023 31.698 31.700 0.036 0.000 0.786 73 E N -1.265 118.994 120.200 0.098 0.000 2.051 73 E HA -0.162 4.167 4.350 -0.034 0.000 0.192 73 E C 2.035 178.663 176.600 0.047 0.000 0.991 73 E CA 1.246 57.713 56.400 0.111 0.000 0.799 73 E CB -0.611 29.237 29.700 0.247 0.000 0.748 73 E HN 0.202 nan 8.360 nan 0.000 0.449 74 C N 0.538 119.891 119.300 0.089 0.000 2.429 74 C HA -0.138 4.302 4.460 -0.034 0.000 0.277 74 C C 2.705 177.700 174.990 0.008 0.000 1.262 74 C CA 0.678 59.714 59.018 0.030 0.000 1.733 74 C CB -0.763 27.052 27.740 0.124 0.000 2.010 74 C HN 0.478 nan 8.230 nan 0.000 0.483 75 Q N 1.020 120.843 119.800 0.038 0.000 2.112 75 Q HA -0.270 4.049 4.340 -0.034 0.000 0.206 75 Q C 2.234 178.238 176.000 0.007 0.000 0.987 75 Q CA 2.310 58.130 55.803 0.027 0.000 0.858 75 Q CB -0.102 28.658 28.738 0.038 0.000 0.905 75 Q HN 0.778 nan 8.270 nan 0.000 0.420 76 K N -0.413 119.989 120.400 0.004 0.000 2.076 76 K HA -0.093 4.206 4.320 -0.034 0.000 0.204 76 K C 1.630 178.210 176.600 -0.034 0.000 1.051 76 K CA 1.226 57.509 56.287 -0.008 0.000 0.949 76 K CB -0.036 32.467 32.500 0.004 0.000 0.726 76 K HN 0.210 nan 8.250 nan 0.000 0.443 77 L N 0.986 122.168 121.223 -0.069 0.000 2.307 77 L HA 0.194 4.514 4.340 -0.034 0.000 0.211 77 L C 0.680 177.481 176.870 -0.115 0.000 1.099 77 L CA -0.219 54.552 54.840 -0.114 0.000 0.816 77 L CB -0.134 41.790 42.059 -0.224 0.000 0.952 77 L HN 0.084 nan 8.230 nan 0.000 0.455 78 L N 0.978 122.143 121.223 -0.097 0.000 2.397 78 L HA 0.207 4.527 4.340 -0.034 0.000 0.271 78 L C -2.031 174.805 176.870 -0.057 0.000 1.148 78 L CA -1.996 52.795 54.840 -0.082 0.000 0.825 78 L CB -0.119 41.904 42.059 -0.060 0.000 1.117 78 L HN -0.242 nan 8.230 nan 0.000 0.456 79 P HA 0.079 nan 4.420 nan 0.000 0.266 79 P C -0.956 176.329 177.300 -0.024 0.000 1.195 79 P CA 0.137 63.207 63.100 -0.050 0.000 0.768 79 P CB 0.585 32.244 31.700 -0.068 0.000 0.838 80 K N 1.322 121.713 120.400 -0.015 0.000 2.258 80 K HA 0.718 5.017 4.320 -0.034 0.000 0.236 80 K C -0.035 176.569 176.600 0.006 0.000 1.008 80 K CA -0.867 55.421 56.287 0.001 0.000 0.869 80 K CB 1.224 33.725 32.500 0.003 0.000 1.171 80 K HN 0.419 nan 8.250 nan 0.000 0.447 81 A N 0.247 123.077 122.820 0.017 0.000 2.332 81 A HA 0.437 4.736 4.320 -0.034 0.000 0.258 81 A C 0.272 177.868 177.584 0.019 0.000 1.087 81 A CA 0.012 52.064 52.037 0.026 0.000 0.802 81 A CB -0.047 18.976 19.000 0.038 0.000 1.042 81 A HN 0.728 nan 8.150 nan 0.000 0.489 82 G N -0.611 108.203 108.800 0.024 0.000 2.248 82 G HA2 0.497 4.436 3.960 -0.034 0.000 0.260 82 G HA3 0.497 4.436 3.960 -0.034 0.000 0.260 82 G C 1.168 176.080 174.900 0.020 0.000 1.214 82 G CA 0.598 45.709 45.100 0.019 0.000 0.979 82 G HN 2.292 nan 8.290 nan 0.000 0.454 83 G N 1.306 110.114 108.800 0.014 0.000 2.176 83 G HA2 0.002 3.942 3.960 -0.034 0.000 0.253 83 G HA3 0.002 3.942 3.960 -0.034 0.000 0.253 83 G C 0.843 175.750 174.900 0.013 0.000 0.979 83 G CA 0.478 45.586 45.100 0.013 0.000 0.641 83 G HN 1.513 nan 8.290 nan 0.000 0.530 84 G N -1.128 107.679 108.800 0.012 0.000 2.528 84 G HA2 0.606 4.545 3.960 -0.034 0.000 0.289 84 G HA3 0.606 4.545 3.960 -0.034 0.000 0.289 84 G C 0.416 175.326 174.900 0.017 0.000 1.192 84 G CA 0.406 45.514 45.100 0.012 0.000 0.921 84 G HN 0.238 nan 8.290 nan 0.000 0.512 85 E N -0.998 119.217 120.200 0.026 0.000 2.441 85 E HA 0.036 4.365 4.350 -0.034 0.000 0.212 85 E C -0.071 176.555 176.600 0.043 0.000 0.840 85 E CA -0.037 56.384 56.400 0.034 0.000 1.143 85 E CB 0.585 30.316 29.700 0.052 0.000 1.153 85 E HN 0.452 nan 8.360 nan 0.000 0.539 86 E N 2.387 122.615 120.200 0.047 0.000 2.277 86 E HA 0.243 4.572 4.350 -0.034 0.000 0.274 86 E C -2.381 174.238 176.600 0.032 0.000 1.022 86 E CA -2.413 54.017 56.400 0.049 0.000 0.853 86 E CB 0.772 30.506 29.700 0.056 0.000 1.086 86 E HN 0.015 nan 8.360 nan 0.000 0.397 87 P HA 0.118 nan 4.420 nan 0.000 0.271 87 P C -0.156 177.170 177.300 0.042 0.000 1.216 87 P CA -0.094 63.020 63.100 0.025 0.000 0.776 87 P CB 0.640 32.350 31.700 0.017 0.000 0.881 88 L N 5.358 126.608 121.223 0.045 0.000 2.331 88 L HA 0.176 4.495 4.340 -0.034 0.000 0.278 88 L C -0.911 176.024 176.870 0.109 0.000 1.106 88 L CA -1.779 53.110 54.840 0.082 0.000 0.824 88 L CB 0.816 42.915 42.059 0.066 0.000 1.142 88 L HN 0.270 nan 8.230 nan 0.000 0.443 89 P HA -0.126 nan 4.420 nan 0.000 0.222 89 P C 0.916 178.330 177.300 0.191 0.000 1.147 89 P CA 0.924 64.150 63.100 0.209 0.000 0.790 89 P CB 0.394 32.312 31.700 0.362 0.000 0.780 90 E N 0.092 120.368 120.200 0.127 0.000 2.085 90 E HA -0.130 4.200 4.350 -0.034 0.000 0.194 90 E C 2.349 179.007 176.600 0.098 0.000 0.994 90 E CA 1.793 58.165 56.400 -0.047 0.000 0.801 90 E CB -1.221 28.361 29.700 -0.197 0.000 0.743 90 E HN 0.275 nan 8.360 nan 0.000 0.453 91 G N 0.483 109.329 108.800 0.077 0.000 2.408 91 G HA2 -0.225 3.714 3.960 -0.034 0.000 0.217 91 G HA3 -0.225 3.714 3.960 -0.034 0.000 0.217 91 G C 1.499 176.477 174.900 0.130 0.000 1.150 91 G CA 0.619 45.766 45.100 0.077 0.000 0.776 91 G HN 0.200 nan 8.290 nan 0.000 0.542 92 L N -0.211 121.071 121.223 0.098 0.000 2.046 92 L HA 0.097 4.416 4.340 -0.034 0.000 0.208 92 L C 2.422 179.368 176.870 0.128 0.000 1.077 92 L CA 1.593 56.456 54.840 0.040 0.000 0.747 92 L CB -0.690 41.340 42.059 -0.047 0.000 0.896 92 L HN 0.210 nan 8.230 nan 0.000 0.432 93 F N -0.893 119.110 119.950 0.089 0.000 2.126 93 F HA -0.291 4.213 4.527 -0.038 0.000 0.299 93 F C 2.291 178.195 175.800 0.173 0.000 1.096 93 F CA 2.051 60.133 58.000 0.136 0.000 1.255 93 F CB -0.663 38.472 39.000 0.224 0.000 0.997 93 F HN 0.339 nan 8.300 nan 0.000 0.479 94 W N 0.752 122.058 121.300 0.010 0.000 2.335 94 W HA -0.261 4.379 4.660 -0.033 0.000 0.311 94 W C 2.177 178.643 176.519 -0.089 0.000 1.213 94 W CA 1.827 59.134 57.345 -0.064 0.000 1.274 94 W CB -0.863 28.605 29.460 0.012 0.000 1.148 94 W HN 0.214 nan 8.180 nan 0.000 0.498 95 L N 1.141 122.507 121.223 0.239 0.000 2.046 95 L HA -0.195 4.124 4.340 -0.034 0.000 0.208 95 L C 2.491 179.391 176.870 0.050 0.000 1.077 95 L CA 1.925 56.863 54.840 0.162 0.000 0.747 95 L CB -1.180 40.953 42.059 0.125 0.000 0.896 95 L HN -0.067 nan 8.230 nan 0.000 0.432 96 L N -1.756 119.455 121.223 -0.020 0.000 2.046 96 L HA -0.190 4.129 4.340 -0.034 0.000 0.208 96 L C 2.464 179.276 176.870 -0.096 0.000 1.077 96 L CA 1.065 55.884 54.840 -0.035 0.000 0.747 96 L CB -0.635 41.401 42.059 -0.038 0.000 0.896 96 L HN 0.136 nan 8.230 nan 0.000 0.432 97 V N -0.223 119.545 119.914 -0.243 0.000 2.379 97 V HA -0.219 3.880 4.120 -0.034 0.000 0.245 97 V C 2.578 178.691 176.094 0.031 0.000 1.044 97 V CA 2.329 64.541 62.300 -0.145 0.000 1.036 97 V CB -0.396 31.109 31.823 -0.529 0.000 0.664 97 V HN 0.673 nan 8.190 nan 0.000 0.453 98 T N -3.849 110.596 114.554 -0.182 0.000 3.014 98 T HA 0.302 4.631 4.350 -0.034 0.000 0.250 98 T C 1.580 176.262 174.700 -0.031 0.000 1.060 98 T CA 1.066 63.097 62.100 -0.116 0.000 1.040 98 T CB 0.835 69.527 68.868 -0.292 0.000 0.971 98 T HN 0.914 nan 8.240 nan 0.000 0.497 99 G N 0.931 109.727 108.800 -0.006 0.000 2.179 99 G HA2 -0.226 3.713 3.960 -0.034 0.000 0.260 99 G HA3 -0.226 3.713 3.960 -0.034 0.000 0.260 99 G C -0.180 174.806 174.900 0.143 0.000 0.977 99 G CA 0.239 45.363 45.100 0.039 0.000 0.641 99 G HN 0.712 nan 8.290 nan 0.000 0.533 100 Q N -0.379 119.527 119.800 0.177 0.000 2.345 100 Q HA 0.650 4.970 4.340 -0.034 0.000 0.268 100 Q C 0.366 176.522 176.000 0.260 0.000 1.054 100 Q CA -1.031 54.908 55.803 0.226 0.000 0.835 100 Q CB 1.958 30.842 28.738 0.243 0.000 1.339 100 Q HN 0.302 nan 8.270 nan 0.000 0.447 101 I N 4.400 125.044 120.570 0.122 0.000 2.533 101 I HA 0.121 4.271 4.170 -0.034 0.000 0.284 101 I C -1.861 174.233 176.117 -0.038 0.000 1.109 101 I CA -1.370 59.921 61.300 -0.014 0.000 1.412 101 I CB 0.176 38.086 38.000 -0.150 0.000 1.396 101 I HN 0.355 nan 8.210 nan 0.000 0.543 102 P HA 0.218 nan 4.420 nan 0.000 0.281 102 P C -0.412 176.685 177.300 -0.338 0.000 1.264 102 P CA -0.352 62.468 63.100 -0.466 0.000 0.824 102 P CB 0.914 32.124 31.700 -0.817 0.000 1.092 103 T N -2.871 111.446 114.554 -0.395 0.000 2.874 103 T HA 0.313 4.642 4.350 -0.034 0.000 0.281 103 T C -1.884 172.668 174.700 -0.248 0.000 0.994 103 T CA -1.733 60.213 62.100 -0.257 0.000 1.015 103 T CB 0.226 68.966 68.868 -0.213 0.000 1.028 103 T HN 0.154 nan 8.240 nan 0.000 0.523 104 P HA 0.058 nan 4.420 nan 0.000 0.223 104 P C 1.058 178.283 177.300 -0.125 0.000 1.151 104 P CA 0.698 63.721 63.100 -0.128 0.000 0.787 104 P CB 0.086 31.737 31.700 -0.082 0.000 0.788 105 E N -0.363 119.755 120.200 -0.137 0.000 2.107 105 E HA -0.146 4.183 4.350 -0.034 0.000 0.191 105 E C 2.163 178.680 176.600 -0.139 0.000 0.982 105 E CA 1.066 57.401 56.400 -0.108 0.000 0.809 105 E CB -0.621 29.021 29.700 -0.097 0.000 0.756 105 E HN 0.330 nan 8.360 nan 0.000 0.459 106 Q N -0.233 119.385 119.800 -0.304 0.000 2.079 106 Q HA -0.104 4.216 4.340 -0.034 0.000 0.200 106 Q C 2.161 177.990 176.000 -0.286 0.000 0.974 106 Q CA 1.229 56.728 55.803 -0.506 0.000 0.840 106 Q CB 0.043 28.089 28.738 -1.153 0.000 0.898 106 Q HN 0.153 nan 8.270 nan 0.000 0.430 107 V N 0.917 120.671 119.914 -0.266 0.000 2.343 107 V HA -0.272 3.827 4.120 -0.034 0.000 0.247 107 V C 2.252 178.300 176.094 -0.078 0.000 1.051 107 V CA 2.067 64.281 62.300 -0.143 0.000 1.036 107 V CB -0.675 31.071 31.823 -0.128 0.000 0.654 107 V HN 0.468 nan 8.190 nan 0.000 0.451 108 S N -1.476 114.195 115.700 -0.048 0.000 2.453 108 S HA -0.237 4.212 4.470 -0.034 0.000 0.231 108 S C 1.572 176.173 174.600 0.001 0.000 1.005 108 S CA 1.149 59.333 58.200 -0.027 0.000 0.949 108 S CB -0.726 62.467 63.200 -0.013 0.000 0.774 108 S HN 0.768 nan 8.310 nan 0.000 0.510 109 W N 2.568 123.792 121.300 -0.128 0.000 2.418 109 W HA -0.002 4.637 4.660 -0.035 0.000 0.292 109 W C 1.846 178.284 176.519 -0.135 0.000 1.213 109 W CA 0.892 58.185 57.345 -0.086 0.000 1.283 109 W CB -0.405 29.031 29.460 -0.039 0.000 1.119 109 W HN 0.081 nan 8.180 nan 0.000 0.542 110 V N 0.685 120.573 119.914 -0.043 0.000 2.287 110 V HA -0.359 3.740 4.120 -0.034 0.000 0.248 110 V C 2.394 177.980 176.094 -0.847 0.000 1.053 110 V CA 2.375 64.352 62.300 -0.537 0.000 1.027 110 V CB -1.401 30.166 31.823 -0.427 0.000 0.646 110 V HN 0.185 nan 8.190 nan 0.000 0.447 111 S N -0.499 114.912 115.700 -0.482 0.000 2.370 111 S HA -0.267 4.182 4.470 -0.034 0.000 0.226 111 S C 2.008 176.474 174.600 -0.223 0.000 1.033 111 S CA 1.802 59.833 58.200 -0.282 0.000 1.011 111 S CB -0.314 62.827 63.200 -0.098 0.000 0.852 111 S HN 0.560 nan 8.310 nan 0.000 0.457 112 K N 0.735 120.972 120.400 -0.271 0.000 2.097 112 K HA -0.041 4.258 4.320 -0.034 0.000 0.205 112 K C 2.257 178.679 176.600 -0.296 0.000 1.050 112 K CA 1.005 57.156 56.287 -0.227 0.000 0.938 112 K CB -0.090 32.289 32.500 -0.203 0.000 0.718 112 K HN 0.106 nan 8.250 nan 0.000 0.442 113 E N -0.139 119.715 120.200 -0.576 0.000 2.077 113 E HA -0.175 4.154 4.350 -0.034 0.000 0.193 113 E C 1.424 177.918 176.600 -0.176 0.000 0.989 113 E CA 1.317 57.397 56.400 -0.534 0.000 0.800 113 E CB -0.078 29.019 29.700 -1.005 0.000 0.746 113 E HN 0.315 nan 8.360 nan 0.000 0.452 114 W N 0.260 121.379 121.300 -0.301 0.000 2.402 114 W HA 0.102 4.746 4.660 -0.028 0.000 0.286 114 W C 2.235 178.712 176.519 -0.070 0.000 1.221 114 W CA 0.867 58.091 57.345 -0.202 0.000 1.257 114 W CB -1.275 28.019 29.460 -0.277 0.000 1.120 114 W HN 0.197 nan 8.180 nan 0.000 0.551 115 A N 0.889 123.786 122.820 0.128 0.000 1.929 115 A HA -0.173 4.126 4.320 -0.034 0.000 0.216 115 A C 2.063 179.675 177.584 0.047 0.000 1.176 115 A CA 1.629 53.722 52.037 0.093 0.000 0.628 115 A CB -0.577 18.454 19.000 0.052 0.000 0.816 115 A HN 0.287 nan 8.150 nan 0.000 0.444 116 K N -0.322 120.082 120.400 0.006 0.000 2.097 116 K HA -0.113 4.186 4.320 -0.034 0.000 0.206 116 K C 1.791 178.401 176.600 0.017 0.000 1.049 116 K CA 1.423 57.709 56.287 -0.002 0.000 0.933 116 K CB -0.166 32.316 32.500 -0.030 0.000 0.717 116 K HN 0.382 nan 8.250 nan 0.000 0.442 117 R N 0.635 121.153 120.500 0.029 0.000 2.317 117 R HA 0.169 4.488 4.340 -0.034 0.000 0.208 117 R C 0.250 176.569 176.300 0.031 0.000 0.914 117 R CA -0.073 56.045 56.100 0.030 0.000 1.060 117 R CB 0.417 30.732 30.300 0.024 0.000 1.015 117 R HN 0.026 nan 8.270 nan 0.000 0.498 118 A N 1.857 124.702 122.820 0.041 0.000 2.457 118 A HA 0.566 4.865 4.320 -0.034 0.000 0.298 118 A C -0.232 177.369 177.584 0.029 0.000 1.288 118 A CA 0.001 52.060 52.037 0.037 0.000 0.956 118 A CB 0.019 19.054 19.000 0.058 0.000 1.135 118 A HN 0.269 nan 8.150 nan 0.000 0.535 119 A N 3.242 126.077 122.820 0.024 0.000 2.532 119 A HA 0.596 4.896 4.320 -0.034 0.000 0.296 119 A C -1.024 176.570 177.584 0.016 0.000 1.058 119 A CA -0.444 51.605 52.037 0.021 0.000 0.729 119 A CB 0.720 19.734 19.000 0.024 0.000 1.285 119 A HN 0.705 nan 8.150 nan 0.000 0.396 120 L N 3.421 124.647 121.223 0.006 0.000 2.317 120 L HA 0.583 4.902 4.340 -0.034 0.000 0.281 120 L C -1.897 174.962 176.870 -0.018 0.000 1.024 120 L CA -1.926 52.906 54.840 -0.012 0.000 0.810 120 L CB 1.869 43.914 42.059 -0.023 0.000 1.240 120 L HN 0.566 nan 8.230 nan 0.000 0.427 121 P HA 0.129 nan 4.420 nan 0.000 0.275 121 P C 0.461 177.739 177.300 -0.037 0.000 1.228 121 P CA -0.510 62.594 63.100 0.006 0.000 0.786 121 P CB 1.216 32.964 31.700 0.080 0.000 0.927 122 S N 1.522 117.241 115.700 0.032 0.000 2.399 122 S HA -0.259 4.191 4.470 -0.034 0.000 0.231 122 S C 1.741 176.345 174.600 0.007 0.000 1.022 122 S CA 1.502 59.710 58.200 0.012 0.000 0.983 122 S CB -1.560 61.658 63.200 0.029 0.000 0.803 122 S HN 0.760 nan 8.310 nan 0.000 0.480 123 H N 0.611 119.657 119.070 -0.041 0.000 2.457 123 H HA 0.142 4.676 4.556 -0.036 0.000 0.294 123 H C 1.699 176.987 175.328 -0.066 0.000 1.064 123 H CA 1.106 57.123 56.048 -0.053 0.000 1.330 123 H CB -0.503 29.229 29.762 -0.049 0.000 1.395 123 H HN 0.276 nan 8.280 nan 0.000 0.541 124 V N 0.809 120.365 119.914 -0.596 0.000 2.453 124 V HA -0.194 3.906 4.120 -0.034 0.000 0.247 124 V C 2.565 178.530 176.094 -0.215 0.000 1.048 124 V CA 1.228 63.279 62.300 -0.415 0.000 1.049 124 V CB -0.345 31.242 31.823 -0.393 0.000 0.672 124 V HN 0.375 nan 8.190 nan 0.000 0.457 125 V N 0.136 119.957 119.914 -0.156 0.000 2.287 125 V HA -0.300 3.800 4.120 -0.034 0.000 0.248 125 V C 2.621 178.653 176.094 -0.104 0.000 1.053 125 V CA 2.742 64.986 62.300 -0.094 0.000 1.027 125 V CB -1.085 30.704 31.823 -0.057 0.000 0.646 125 V HN 0.590 nan 8.190 nan 0.000 0.447 126 T N -0.350 114.142 114.554 -0.103 0.000 2.684 126 T HA -0.282 4.047 4.350 -0.034 0.000 0.267 126 T C 1.859 176.450 174.700 -0.181 0.000 1.036 126 T CA 2.172 64.210 62.100 -0.105 0.000 1.148 126 T CB -0.313 68.513 68.868 -0.069 0.000 0.863 126 T HN 0.382 nan 8.240 nan 0.000 0.436 127 M N 0.382 119.831 119.600 -0.251 0.000 2.080 127 M HA -0.094 4.365 4.480 -0.034 0.000 0.260 127 M C 2.037 177.878 176.300 -0.766 0.000 1.068 127 M CA 1.719 56.734 55.300 -0.476 0.000 1.109 127 M CB -0.299 32.044 32.600 -0.429 0.000 1.342 127 M HN 0.246 nan 8.290 nan 0.000 0.405 128 L N -0.182 120.768 121.223 -0.454 0.000 2.056 128 L HA -0.230 4.089 4.340 -0.034 0.000 0.207 128 L C 1.845 178.666 176.870 -0.082 0.000 1.078 128 L CA 1.163 55.872 54.840 -0.218 0.000 0.749 128 L CB -0.816 41.240 42.059 -0.005 0.000 0.901 128 L HN 0.255 nan 8.230 nan 0.000 0.433 129 D N -0.120 120.220 120.400 -0.101 0.000 2.263 129 D HA -0.145 4.475 4.640 -0.034 0.000 0.208 129 D C 1.530 177.799 176.300 -0.052 0.000 0.971 129 D CA 1.073 55.042 54.000 -0.051 0.000 0.867 129 D CB -0.260 40.511 40.800 -0.048 0.000 0.929 129 D HN 0.413 nan 8.370 nan 0.000 0.492 130 N N -1.070 117.560 118.700 -0.115 0.000 2.299 130 N HA 0.028 4.747 4.740 -0.034 0.000 0.187 130 N C -0.209 175.318 175.510 0.029 0.000 1.099 130 N CA -0.370 52.640 53.050 -0.067 0.000 0.867 130 N CB 0.340 38.768 38.487 -0.098 0.000 0.974 130 N HN -0.052 nan 8.380 nan 0.000 0.477 131 F N 2.361 122.305 119.950 -0.011 0.000 2.459 131 F HA 0.206 4.712 4.527 -0.036 0.000 0.346 131 F C -1.486 174.301 175.800 -0.020 0.000 1.128 131 F CA -2.924 55.070 58.000 -0.009 0.000 1.268 131 F CB -0.022 38.974 39.000 -0.007 0.000 1.161 131 F HN -0.034 nan 8.300 nan 0.000 0.583 132 P HA 0.134 nan 4.420 nan 0.000 0.274 132 P C 0.513 177.823 177.300 0.017 0.000 1.237 132 P CA -0.215 62.927 63.100 0.070 0.000 0.793 132 P CB 0.410 32.138 31.700 0.047 0.000 0.977 133 T N -2.627 111.919 114.554 -0.013 0.000 3.035 133 T HA -0.112 4.217 4.350 -0.034 0.000 0.268 133 T C 1.080 175.749 174.700 -0.051 0.000 1.109 133 T CA 0.742 62.809 62.100 -0.054 0.000 1.119 133 T CB -0.867 67.962 68.868 -0.066 0.000 0.900 133 T HN 0.484 nan 8.240 nan 0.000 0.503 134 N N 0.843 119.527 118.700 -0.026 0.000 2.398 134 N HA 0.065 4.785 4.740 -0.034 0.000 0.188 134 N C 0.219 175.715 175.510 -0.023 0.000 1.122 134 N CA -0.277 52.763 53.050 -0.016 0.000 0.866 134 N CB -0.346 38.142 38.487 0.000 0.000 0.970 134 N HN 0.376 nan 8.380 nan 0.000 0.462 135 L N 2.095 123.281 121.223 -0.062 0.000 2.313 135 L HA 0.237 4.557 4.340 -0.034 0.000 0.282 135 L C 0.044 176.865 176.870 -0.081 0.000 1.092 135 L CA -0.726 54.051 54.840 -0.104 0.000 0.831 135 L CB -0.024 41.885 42.059 -0.249 0.000 1.159 135 L HN 0.199 nan 8.230 nan 0.000 0.442 136 H N 6.799 125.813 119.070 -0.092 0.000 3.038 136 H HA 0.031 4.568 4.556 -0.031 0.000 0.338 136 H C -1.735 173.562 175.328 -0.052 0.000 1.041 136 H CA -0.038 55.983 56.048 -0.045 0.000 1.394 136 H CB 0.863 30.605 29.762 -0.034 0.000 1.357 136 H HN 0.562 nan 8.280 nan 0.000 0.600 137 P HA -0.233 nan 4.420 nan 0.000 0.216 137 P C 1.409 178.771 177.300 0.103 0.000 1.150 137 P CA 1.416 64.505 63.100 -0.017 0.000 0.837 137 P CB 0.199 31.929 31.700 0.050 0.000 0.786 138 M N -1.349 118.441 119.600 0.316 0.000 2.229 138 M HA -0.060 4.400 4.480 -0.034 0.000 0.264 138 M C 1.970 178.311 176.300 0.068 0.000 1.063 138 M CA 1.635 57.036 55.300 0.169 0.000 1.114 138 M CB -1.525 31.150 32.600 0.125 0.000 1.387 138 M HN -0.088 nan 8.290 nan 0.000 0.420 139 S N 0.328 116.065 115.700 0.062 0.000 2.387 139 S HA -0.103 4.346 4.470 -0.034 0.000 0.226 139 S C 1.858 176.387 174.600 -0.119 0.000 1.026 139 S CA 0.865 59.037 58.200 -0.046 0.000 0.972 139 S CB -0.170 62.978 63.200 -0.086 0.000 0.814 139 S HN 0.522 nan 8.310 nan 0.000 0.477 140 Q N 0.432 120.123 119.800 -0.182 0.000 2.084 140 Q HA -0.100 4.220 4.340 -0.034 0.000 0.202 140 Q C 2.256 178.308 176.000 0.086 0.000 0.978 140 Q CA 1.071 56.732 55.803 -0.237 0.000 0.844 140 Q CB -0.404 28.246 28.738 -0.147 0.000 0.898 140 Q HN 0.384 nan 8.270 nan 0.000 0.426 141 L N 0.423 121.696 121.223 0.083 0.000 1.994 141 L HA -0.176 4.144 4.340 -0.034 0.000 0.208 141 L C 2.476 179.415 176.870 0.116 0.000 1.071 141 L CA 2.000 56.913 54.840 0.121 0.000 0.745 141 L CB -0.809 41.308 42.059 0.097 0.000 0.892 141 L HN 0.069 nan 8.230 nan 0.000 0.431 142 S N -0.813 114.924 115.700 0.061 0.000 2.359 142 S HA -0.221 4.229 4.470 -0.034 0.000 0.224 142 S C 2.159 176.817 174.600 0.097 0.000 1.035 142 S CA 1.393 59.620 58.200 0.047 0.000 1.018 142 S CB -0.580 62.615 63.200 -0.008 0.000 0.876 142 S HN 0.662 nan 8.310 nan 0.000 0.448 143 A N 1.371 124.261 122.820 0.117 0.000 1.908 143 A HA 0.094 4.394 4.320 -0.034 0.000 0.218 143 A C 2.472 180.177 177.584 0.201 0.000 1.181 143 A CA 2.075 54.224 52.037 0.187 0.000 0.627 143 A CB -1.427 17.751 19.000 0.296 0.000 0.818 143 A HN 0.782 nan 8.150 nan 0.000 0.445 144 A N -0.277 122.676 122.820 0.222 0.000 1.902 144 A HA -0.080 4.219 4.320 -0.034 0.000 0.217 144 A C 2.118 179.779 177.584 0.128 0.000 1.181 144 A CA 1.573 53.701 52.037 0.151 0.000 0.623 144 A CB -0.592 18.500 19.000 0.154 0.000 0.818 144 A HN 0.494 nan 8.150 nan 0.000 0.443 145 I N -0.560 120.117 120.570 0.178 0.000 2.315 145 I HA -0.206 3.943 4.170 -0.034 0.000 0.248 145 I C 2.588 178.839 176.117 0.222 0.000 1.117 145 I CA 1.629 63.076 61.300 0.245 0.000 1.404 145 I CB -0.455 37.736 38.000 0.318 0.000 1.071 145 I HN 0.247 nan 8.210 nan 0.000 0.419 146 T N 0.709 115.363 114.554 0.167 0.000 2.652 146 T HA -0.202 4.127 4.350 -0.034 0.000 0.267 146 T C 2.044 176.805 174.700 0.101 0.000 1.039 146 T CA 1.591 63.772 62.100 0.134 0.000 1.153 146 T CB -0.381 68.551 68.868 0.107 0.000 0.863 146 T HN 0.482 nan 8.240 nan 0.000 0.428 147 A N 0.897 123.774 122.820 0.095 0.000 2.076 147 A HA 0.038 4.337 4.320 -0.034 0.000 0.220 147 A C 2.168 179.805 177.584 0.087 0.000 1.160 147 A CA 1.050 53.147 52.037 0.100 0.000 0.653 147 A CB -0.812 18.226 19.000 0.063 0.000 0.801 147 A HN 0.513 nan 8.150 nan 0.000 0.455 148 L N -0.078 121.132 121.223 -0.023 0.000 2.465 148 L HA -0.126 4.193 4.340 -0.034 0.000 0.224 148 L C 2.125 178.717 176.870 -0.464 0.000 1.145 148 L CA 1.039 55.763 54.840 -0.192 0.000 0.834 148 L CB -0.566 41.391 42.059 -0.170 0.000 0.944 148 L HN 0.774 nan 8.230 nan 0.000 0.451 149 N N -0.842 117.691 118.700 -0.277 0.000 2.520 149 N HA -0.190 4.529 4.740 -0.034 0.000 0.185 149 N C 1.831 177.241 175.510 -0.167 0.000 1.068 149 N CA 0.908 53.795 53.050 -0.271 0.000 0.911 149 N CB 0.044 38.532 38.487 0.000 0.000 0.961 149 N HN 0.247 nan 8.380 nan 0.000 0.446 150 S N -0.398 115.240 115.700 -0.103 0.000 2.442 150 S HA -0.078 4.371 4.470 -0.034 0.000 0.236 150 S C 1.289 175.839 174.600 -0.084 0.000 1.007 150 S CA 0.676 58.830 58.200 -0.076 0.000 0.965 150 S CB -0.043 63.100 63.200 -0.094 0.000 0.773 150 S HN 0.305 nan 8.310 nan 0.000 0.504 151 E N 1.577 121.688 120.200 -0.147 0.000 2.479 151 E HA 0.247 4.576 4.350 -0.034 0.000 0.193 151 E C 0.447 177.008 176.600 -0.065 0.000 1.049 151 E CA -0.017 56.317 56.400 -0.110 0.000 0.870 151 E CB -0.027 29.578 29.700 -0.160 0.000 0.944 151 E HN 0.490 nan 8.360 nan 0.000 0.492 152 S N 0.938 116.595 115.700 -0.072 0.000 2.544 152 S HA 0.036 4.486 4.470 -0.034 0.000 0.290 152 S C 0.960 175.659 174.600 0.166 0.000 1.276 152 S CA -0.074 58.217 58.200 0.151 0.000 1.075 152 S CB 0.101 63.440 63.200 0.231 0.000 0.849 152 S HN 0.181 nan 8.310 nan 0.000 0.494 153 N N 3.274 122.123 118.700 0.249 0.000 2.376 153 N HA -0.012 4.708 4.740 -0.034 0.000 0.177 153 N C 1.223 176.848 175.510 0.191 0.000 1.024 153 N CA 0.712 53.895 53.050 0.223 0.000 0.893 153 N CB -0.116 38.565 38.487 0.324 0.000 0.980 153 N HN 0.745 nan 8.380 nan 0.000 0.439 154 F N 2.223 122.266 119.950 0.156 0.000 2.146 154 F HA 0.019 4.528 4.527 -0.030 0.000 0.298 154 F C 2.312 178.112 175.800 0.001 0.000 1.096 154 F CA 0.903 58.952 58.000 0.082 0.000 1.275 154 F CB -0.219 38.852 39.000 0.118 0.000 1.008 154 F HN -0.062 nan 8.300 nan 0.000 0.480 155 A N 0.792 123.679 122.820 0.113 0.000 1.908 155 A HA -0.239 4.060 4.320 -0.034 0.000 0.218 155 A C 2.387 179.912 177.584 -0.098 0.000 1.181 155 A CA 1.909 53.955 52.037 0.014 0.000 0.627 155 A CB -0.920 18.131 19.000 0.085 0.000 0.818 155 A HN 0.490 nan 8.150 nan 0.000 0.445 156 R N -0.500 119.943 120.500 -0.096 0.000 2.073 156 R HA -0.074 4.245 4.340 -0.034 0.000 0.234 156 R C 2.316 178.467 176.300 -0.249 0.000 1.134 156 R CA 1.486 57.510 56.100 -0.125 0.000 0.952 156 R CB -0.432 29.826 30.300 -0.070 0.000 0.850 156 R HN 0.421 nan 8.270 nan 0.000 0.433 157 A N -0.111 122.442 122.820 -0.445 0.000 1.933 157 A HA -0.207 4.093 4.320 -0.034 0.000 0.218 157 A C 1.995 179.255 177.584 -0.539 0.000 1.175 157 A CA 1.241 52.880 52.037 -0.663 0.000 0.628 157 A CB -0.809 17.309 19.000 -1.470 0.000 0.814 157 A HN 0.625 nan 8.150 nan 0.000 0.444 158 Y N 0.624 120.532 120.300 -0.653 0.000 2.114 158 Y HA -0.112 4.423 4.550 -0.025 0.000 0.284 158 Y C 2.648 178.386 175.900 -0.270 0.000 1.143 158 Y CA 1.449 59.248 58.100 -0.502 0.000 1.135 158 Y CB -0.528 37.535 38.460 -0.661 0.000 0.980 158 Y HN 0.300 nan 8.280 nan 0.000 0.499 159 A N -0.159 122.611 122.820 -0.083 0.000 2.024 159 A HA -0.222 4.077 4.320 -0.034 0.000 0.220 159 A C 1.913 179.402 177.584 -0.158 0.000 1.164 159 A CA 1.983 53.982 52.037 -0.063 0.000 0.643 159 A CB -0.658 18.321 19.000 -0.035 0.000 0.806 159 A HN 0.608 nan 8.150 nan 0.000 0.451 160 E N -1.751 118.323 120.200 -0.211 0.000 2.489 160 E HA 0.293 4.622 4.350 -0.034 0.000 0.193 160 E C 1.037 177.509 176.600 -0.213 0.000 1.057 160 E CA 0.617 56.905 56.400 -0.186 0.000 0.866 160 E CB -0.020 29.576 29.700 -0.174 0.000 0.916 160 E HN 0.729 nan 8.360 nan 0.000 0.500 161 G N 1.124 109.737 108.800 -0.312 0.000 2.149 161 G HA2 -0.290 3.650 3.960 -0.034 0.000 0.235 161 G HA3 -0.290 3.650 3.960 -0.034 0.000 0.235 161 G C 0.151 174.907 174.900 -0.240 0.000 1.018 161 G CA 0.031 44.950 45.100 -0.301 0.000 0.728 161 G HN 0.242 nan 8.290 nan 0.000 0.508 162 I N 0.964 121.380 120.570 -0.257 0.000 2.872 162 I HA 0.153 4.302 4.170 -0.034 0.000 0.291 162 I C 0.918 176.978 176.117 -0.095 0.000 1.216 162 I CA -0.691 60.519 61.300 -0.151 0.000 1.424 162 I CB 0.466 38.350 38.000 -0.193 0.000 1.351 162 I HN 0.301 nan 8.210 nan 0.000 0.592 163 N N 5.308 123.960 118.700 -0.080 0.000 2.492 163 N HA -0.024 4.695 4.740 -0.034 0.000 0.262 163 N C 1.053 176.402 175.510 -0.267 0.000 1.202 163 N CA 0.038 53.017 53.050 -0.117 0.000 0.926 163 N CB 0.743 39.185 38.487 -0.076 0.000 1.078 163 N HN 0.605 nan 8.380 nan 0.000 0.454 164 R N 1.074 121.306 120.500 -0.447 0.000 2.170 164 R HA -0.178 4.142 4.340 -0.034 0.000 0.242 164 R C 1.692 177.580 176.300 -0.685 0.000 1.145 164 R CA 2.129 57.577 56.100 -1.086 0.000 0.984 164 R CB -1.166 28.767 30.300 -0.612 0.000 0.869 164 R HN 0.657 nan 8.270 nan 0.000 0.455 165 T N -1.110 113.288 114.554 -0.260 0.000 2.881 165 T HA -0.067 4.263 4.350 -0.034 0.000 0.270 165 T C 1.500 176.220 174.700 0.033 0.000 1.068 165 T CA 1.151 63.216 62.100 -0.059 0.000 1.131 165 T CB -0.099 68.769 68.868 0.001 0.000 0.871 165 T HN 0.382 nan 8.240 nan 0.000 0.479 166 K N -0.581 119.812 120.400 -0.013 0.000 2.374 166 K HA 0.163 4.462 4.320 -0.034 0.000 0.196 166 K C 1.186 177.920 176.600 0.223 0.000 1.023 166 K CA -0.257 56.054 56.287 0.040 0.000 1.103 166 K CB 0.016 32.590 32.500 0.124 0.000 0.848 166 K HN 0.295 nan 8.250 nan 0.000 0.528 167 Y N 1.559 122.025 120.300 0.277 0.000 2.102 167 Y HA -0.327 4.206 4.550 -0.029 0.000 0.280 167 Y C 2.220 178.334 175.900 0.358 0.000 1.178 167 Y CA 0.979 59.363 58.100 0.474 0.000 1.146 167 Y CB -1.218 37.545 38.460 0.504 0.000 0.968 167 Y HN 0.391 nan 8.280 nan 0.000 0.504 168 W N 1.494 122.981 121.300 0.312 0.000 2.331 168 W HA -0.200 4.437 4.660 -0.038 0.000 0.291 168 W C 1.213 177.781 176.519 0.081 0.000 1.214 168 W CA 1.585 58.996 57.345 0.111 0.000 1.228 168 W CB -0.948 28.468 29.460 -0.074 0.000 1.135 168 W HN 0.260 nan 8.180 nan 0.000 0.537 169 E N 0.295 119.870 120.200 -1.042 0.000 2.150 169 E HA -0.144 4.185 4.350 -0.034 0.000 0.193 169 E C 1.906 178.153 176.600 -0.588 0.000 0.985 169 E CA 1.596 57.252 56.400 -1.240 0.000 0.814 169 E CB -0.651 28.175 29.700 -1.457 0.000 0.752 169 E HN 0.307 nan 8.360 nan 0.000 0.466 170 F N 0.127 120.075 119.950 -0.004 0.000 2.335 170 F HA -0.072 4.433 4.527 -0.037 0.000 0.296 170 F C 2.262 178.212 175.800 0.249 0.000 1.091 170 F CA 0.300 58.411 58.000 0.185 0.000 1.399 170 F CB -0.492 38.658 39.000 0.251 0.000 1.067 170 F HN -0.160 nan 8.300 nan 0.000 0.520 171 V N -0.299 119.839 119.914 0.373 0.000 2.343 171 V HA -0.324 3.776 4.120 -0.034 0.000 0.247 171 V C 2.198 178.382 176.094 0.151 0.000 1.051 171 V CA 1.906 64.294 62.300 0.147 0.000 1.036 171 V CB -0.824 31.020 31.823 0.035 0.000 0.654 171 V HN 0.445 nan 8.190 nan 0.000 0.451 172 Y N 1.403 121.751 120.300 0.080 0.000 2.128 172 Y HA -0.227 4.302 4.550 -0.033 0.000 0.284 172 Y C 2.570 178.514 175.900 0.074 0.000 1.154 172 Y CA 2.040 60.196 58.100 0.094 0.000 1.149 172 Y CB -0.178 38.359 38.460 0.129 0.000 0.976 172 Y HN 0.265 nan 8.280 nan 0.000 0.505 173 E N 0.270 120.584 120.200 0.190 0.000 2.051 173 E HA -0.199 4.131 4.350 -0.034 0.000 0.192 173 E C 1.842 178.449 176.600 0.012 0.000 0.991 173 E CA 1.464 57.918 56.400 0.090 0.000 0.799 173 E CB -0.441 29.364 29.700 0.175 0.000 0.748 173 E HN 0.602 nan 8.360 nan 0.000 0.449 174 D N 0.660 121.106 120.400 0.076 0.000 2.178 174 D HA -0.082 4.538 4.640 -0.034 0.000 0.201 174 D C 1.838 178.006 176.300 -0.221 0.000 0.980 174 D CA 1.236 55.247 54.000 0.018 0.000 0.842 174 D CB -0.160 40.700 40.800 0.100 0.000 0.948 174 D HN 0.135 nan 8.370 nan 0.000 0.472 175 A N 0.967 123.661 122.820 -0.210 0.000 1.858 175 A HA -0.171 4.129 4.320 -0.034 0.000 0.216 175 A C 2.163 179.515 177.584 -0.386 0.000 1.190 175 A CA 1.369 53.233 52.037 -0.287 0.000 0.617 175 A CB -0.404 18.509 19.000 -0.145 0.000 0.827 175 A HN 0.099 nan 8.150 nan 0.000 0.443 176 M N -0.232 119.149 119.600 -0.365 0.000 2.229 176 M HA -0.104 4.356 4.480 -0.034 0.000 0.264 176 M C 1.279 177.401 176.300 -0.297 0.000 1.063 176 M CA 1.268 56.367 55.300 -0.335 0.000 1.114 176 M CB -1.367 31.052 32.600 -0.302 0.000 1.387 176 M HN 0.336 nan 8.290 nan 0.000 0.420 177 D N 0.467 120.750 120.400 -0.196 0.000 2.144 177 D HA -0.098 4.522 4.640 -0.034 0.000 0.200 177 D C 2.000 178.204 176.300 -0.159 0.000 0.978 177 D CA 0.787 54.728 54.000 -0.098 0.000 0.833 177 D CB -0.248 40.584 40.800 0.053 0.000 0.961 177 D HN 0.220 nan 8.370 nan 0.000 0.470 178 L N 0.689 121.725 121.223 -0.312 0.000 2.027 178 L HA -0.039 4.280 4.340 -0.034 0.000 0.206 178 L C 2.027 178.631 176.870 -0.442 0.000 1.074 178 L CA 1.345 55.946 54.840 -0.399 0.000 0.745 178 L CB -0.558 41.062 42.059 -0.731 0.000 0.898 178 L HN -0.036 nan 8.230 nan 0.000 0.433 179 I N -0.072 120.107 120.570 -0.651 0.000 2.286 179 I HA -0.293 3.856 4.170 -0.034 0.000 0.248 179 I C 2.585 178.312 176.117 -0.650 0.000 1.115 179 I CA 1.227 62.001 61.300 -0.876 0.000 1.392 179 I CB -0.614 36.405 38.000 -1.635 0.000 1.065 179 I HN 0.389 nan 8.210 nan 0.000 0.418 180 A N 0.653 123.136 122.820 -0.560 0.000 1.930 180 A HA -0.200 4.099 4.320 -0.034 0.000 0.217 180 A C 2.275 179.832 177.584 -0.045 0.000 1.175 180 A CA 1.585 53.512 52.037 -0.183 0.000 0.627 180 A CB -0.339 18.608 19.000 -0.090 0.000 0.815 180 A HN 0.347 nan 8.150 nan 0.000 0.443 181 K N -0.536 119.811 120.400 -0.088 0.000 2.243 181 K HA 0.215 4.515 4.320 -0.034 0.000 0.201 181 K C 1.697 178.258 176.600 -0.066 0.000 1.051 181 K CA 0.387 56.651 56.287 -0.040 0.000 0.970 181 K CB -0.231 32.275 32.500 0.010 0.000 0.755 181 K HN 0.387 nan 8.250 nan 0.000 0.465 182 L N 1.299 122.454 121.223 -0.112 0.000 2.021 182 L HA -0.213 4.106 4.340 -0.034 0.000 0.215 182 L C -0.866 175.849 176.870 -0.259 0.000 1.074 182 L CA 1.747 56.504 54.840 -0.138 0.000 0.760 182 L CB -1.085 40.881 42.059 -0.154 0.000 0.889 182 L HN 0.130 nan 8.230 nan 0.000 0.433 183 P HA -0.073 nan 4.420 nan 0.000 0.221 183 P C 1.599 178.744 177.300 -0.258 0.000 1.150 183 P CA 1.164 63.775 63.100 -0.814 0.000 0.800 183 P CB -0.173 30.861 31.700 -1.110 0.000 0.787 184 C N -1.377 117.856 119.300 -0.112 0.000 2.457 184 C HA -0.023 4.417 4.460 -0.034 0.000 0.278 184 C C 2.803 177.824 174.990 0.052 0.000 1.309 184 C CA 0.390 59.412 59.018 0.007 0.000 1.735 184 C CB -1.425 26.320 27.740 0.007 0.000 1.992 184 C HN 0.099 nan 8.230 nan 0.000 0.493 185 V N 1.668 121.603 119.914 0.034 0.000 2.307 185 V HA -0.187 3.912 4.120 -0.034 0.000 0.245 185 V C 2.788 178.972 176.094 0.151 0.000 1.045 185 V CA 2.269 64.619 62.300 0.083 0.000 1.024 185 V CB -1.311 30.562 31.823 0.082 0.000 0.651 185 V HN 0.570 nan 8.190 nan 0.000 0.449 186 A N -0.003 122.903 122.820 0.143 0.000 1.908 186 A HA -0.137 4.163 4.320 -0.034 0.000 0.218 186 A C 2.382 180.253 177.584 0.478 0.000 1.181 186 A CA 2.191 54.411 52.037 0.305 0.000 0.627 186 A CB -0.756 18.402 19.000 0.264 0.000 0.818 186 A HN 0.582 nan 8.150 nan 0.000 0.445 187 A N -0.460 122.611 122.820 0.419 0.000 1.968 187 A HA -0.089 4.211 4.320 -0.034 0.000 0.217 187 A C 2.067 179.817 177.584 0.276 0.000 1.169 187 A CA 1.955 54.221 52.037 0.382 0.000 0.638 187 A CB -0.374 18.823 19.000 0.328 0.000 0.812 187 A HN 0.539 nan 8.150 nan 0.000 0.446 188 K N -0.048 120.477 120.400 0.207 0.000 2.057 188 K HA -0.054 4.246 4.320 -0.034 0.000 0.207 188 K C 1.662 178.355 176.600 0.154 0.000 1.049 188 K CA 1.504 57.879 56.287 0.146 0.000 0.931 188 K CB -0.359 32.203 32.500 0.103 0.000 0.714 188 K HN 0.479 nan 8.250 nan 0.000 0.440 189 I N -0.054 120.648 120.570 0.220 0.000 2.179 189 I HA -0.302 3.848 4.170 -0.034 0.000 0.242 189 I C 2.097 178.289 176.117 0.125 0.000 1.088 189 I CA 1.348 62.772 61.300 0.207 0.000 1.357 189 I CB -0.358 37.829 38.000 0.311 0.000 1.051 189 I HN 0.229 nan 8.210 nan 0.000 0.409 190 Y N 1.814 122.163 120.300 0.082 0.000 2.097 190 Y HA -0.279 4.249 4.550 -0.036 0.000 0.282 190 Y C 2.775 178.636 175.900 -0.064 0.000 1.152 190 Y CA 1.687 59.722 58.100 -0.109 0.000 1.136 190 Y CB -0.129 38.175 38.460 -0.261 0.000 0.975 190 Y HN -0.016 nan 8.280 nan 0.000 0.498 191 R N 0.189 120.750 120.500 0.103 0.000 2.081 191 R HA -0.161 4.158 4.340 -0.034 0.000 0.235 191 R C 1.959 178.206 176.300 -0.089 0.000 1.131 191 R CA 1.649 57.760 56.100 0.018 0.000 0.960 191 R CB -1.043 29.300 30.300 0.071 0.000 0.856 191 R HN 0.576 nan 8.270 nan 0.000 0.436 192 N N 0.231 118.882 118.700 -0.081 0.000 2.166 192 N HA -0.143 4.576 4.740 -0.034 0.000 0.186 192 N C 1.503 176.885 175.510 -0.214 0.000 1.019 192 N CA 0.616 53.605 53.050 -0.102 0.000 0.856 192 N CB 0.032 38.493 38.487 -0.044 0.000 0.993 192 N HN -0.018 nan 8.380 nan 0.000 0.426 193 L N -0.631 120.344 121.223 -0.413 0.000 2.127 193 L HA -0.015 4.305 4.340 -0.034 0.000 0.203 193 L C 0.876 177.303 176.870 -0.738 0.000 1.080 193 L CA 1.569 55.987 54.840 -0.703 0.000 0.768 193 L CB -0.427 40.815 42.059 -1.361 0.000 0.924 193 L HN 0.222 nan 8.230 nan 0.000 0.444 194 Y N -1.667 118.434 120.300 -0.331 0.000 2.445 194 Y HA 0.310 4.839 4.550 -0.036 0.000 0.247 194 Y C 0.897 176.634 175.900 -0.271 0.000 1.129 194 Y CA -0.419 57.463 58.100 -0.364 0.000 1.251 194 Y CB 0.290 38.354 38.460 -0.660 0.000 1.176 194 Y HN -0.082 nan 8.280 nan 0.000 0.522 195 R N 0.571 121.007 120.500 -0.106 0.000 2.734 195 R HA 0.464 4.783 4.340 -0.034 0.000 0.395 195 R C -0.014 176.255 176.300 -0.053 0.000 1.096 195 R CA -0.324 55.740 56.100 -0.059 0.000 1.071 195 R CB 0.178 30.461 30.300 -0.029 0.000 1.348 195 R HN 0.090 nan 8.270 nan 0.000 0.600 196 A N 0.485 123.265 122.820 -0.066 0.000 2.583 196 A HA 0.304 4.603 4.320 -0.034 0.000 0.249 196 A C 1.407 178.970 177.584 -0.036 0.000 1.035 196 A CA 1.576 53.581 52.037 -0.054 0.000 0.777 196 A CB -0.315 18.651 19.000 -0.058 0.000 0.942 196 A HN 0.789 nan 8.150 nan 0.000 0.516 197 G N 1.370 110.153 108.800 -0.028 0.000 2.176 197 G HA2 -0.104 3.836 3.960 -0.034 0.000 0.232 197 G HA3 -0.104 3.836 3.960 -0.034 0.000 0.232 197 G C 0.521 175.411 174.900 -0.015 0.000 0.986 197 G CA 0.814 45.901 45.100 -0.020 0.000 0.643 197 G HN 2.235 nan 8.290 nan 0.000 0.522 198 S N -0.876 114.815 115.700 -0.014 0.000 2.745 198 S HA 0.838 5.288 4.470 -0.034 0.000 0.292 198 S C -0.029 174.573 174.600 0.003 0.000 1.133 198 S CA 0.460 58.656 58.200 -0.008 0.000 0.998 198 S CB 2.272 65.466 63.200 -0.010 0.000 1.087 198 S HN 1.419 nan 8.310 nan 0.000 0.551 199 S N -0.495 115.210 115.700 0.009 0.000 2.536 199 S HA 0.434 4.883 4.470 -0.034 0.000 0.298 199 S C 0.990 175.608 174.600 0.030 0.000 1.083 199 S CA -0.868 57.342 58.200 0.018 0.000 0.995 199 S CB 0.687 63.894 63.200 0.012 0.000 1.058 199 S HN 0.869 nan 8.310 nan 0.000 0.488 200 I N 1.983 122.579 120.570 0.043 0.000 2.830 200 I HA 0.362 4.512 4.170 -0.034 0.000 0.263 200 I C 1.173 177.319 176.117 0.047 0.000 1.230 200 I CA 0.591 61.927 61.300 0.059 0.000 1.480 200 I CB -1.220 36.827 38.000 0.079 0.000 1.095 200 I HN 0.879 nan 8.210 nan 0.000 0.455 201 G N 1.257 110.077 108.800 0.033 0.000 2.632 201 G HA2 0.007 3.947 3.960 -0.034 0.000 0.224 201 G HA3 0.007 3.947 3.960 -0.034 0.000 0.224 201 G C -0.382 174.534 174.900 0.026 0.000 1.341 201 G CA -0.185 44.930 45.100 0.025 0.000 0.880 201 G HN 1.004 nan 8.290 nan 0.000 0.566 202 A N -1.053 121.779 122.820 0.020 0.000 2.330 202 A HA 0.835 5.134 4.320 -0.034 0.000 0.329 202 A C -0.044 177.551 177.584 0.017 0.000 1.135 202 A CA -0.427 51.620 52.037 0.018 0.000 0.817 202 A CB 1.188 20.195 19.000 0.011 0.000 1.269 202 A HN 1.306 nan 8.150 nan 0.000 0.469 203 I N 1.351 121.932 120.570 0.019 0.000 2.529 203 I HA 0.139 4.288 4.170 -0.034 0.000 0.284 203 I C -0.012 176.109 176.117 0.006 0.000 1.082 203 I CA 0.380 61.693 61.300 0.020 0.000 1.406 203 I CB 0.903 38.925 38.000 0.036 0.000 1.405 203 I HN 0.540 nan 8.210 nan 0.000 0.548 204 D N 4.176 124.571 120.400 -0.008 0.000 2.392 204 D HA 0.157 4.776 4.640 -0.034 0.000 0.228 204 D C 0.687 176.978 176.300 -0.016 0.000 1.074 204 D CA -0.243 53.741 54.000 -0.026 0.000 0.838 204 D CB 1.267 42.027 40.800 -0.068 0.000 1.067 204 D HN 0.545 nan 8.370 nan 0.000 0.511 205 S N 3.330 119.024 115.700 -0.009 0.000 2.537 205 S HA -0.101 4.348 4.470 -0.034 0.000 0.240 205 S C 1.406 175.998 174.600 -0.014 0.000 0.981 205 S CA 0.427 58.623 58.200 -0.007 0.000 0.948 205 S CB 0.257 63.452 63.200 -0.009 0.000 0.759 205 S HN 0.353 nan 8.310 nan 0.000 0.531 206 K N 0.739 121.125 120.400 -0.023 0.000 2.393 206 K HA 0.378 4.677 4.320 -0.034 0.000 0.193 206 K C 0.450 177.033 176.600 -0.029 0.000 1.026 206 K CA 0.096 56.368 56.287 -0.025 0.000 1.064 206 K CB -0.143 32.340 32.500 -0.027 0.000 0.833 206 K HN 0.432 nan 8.250 nan 0.000 0.521 207 L N 1.379 122.577 121.223 -0.040 0.000 2.331 207 L HA 0.282 4.602 4.340 -0.034 0.000 0.268 207 L C 0.496 177.400 176.870 0.057 0.000 1.015 207 L CA -1.197 53.623 54.840 -0.034 0.000 0.807 207 L CB 0.881 42.836 42.059 -0.174 0.000 1.293 207 L HN 0.088 nan 8.230 nan 0.000 0.451 208 D N -1.077 119.396 120.400 0.121 0.000 2.344 208 D HA -0.084 4.535 4.640 -0.034 0.000 0.244 208 D C 0.551 177.025 176.300 0.290 0.000 1.134 208 D CA -0.497 53.616 54.000 0.188 0.000 0.930 208 D CB 1.368 42.275 40.800 0.178 0.000 1.175 208 D HN 0.641 nan 8.370 nan 0.000 0.437 209 W N 1.873 123.253 121.300 0.135 0.000 2.321 209 W HA -0.228 4.409 4.660 -0.039 0.000 0.306 209 W C 2.339 178.965 176.519 0.179 0.000 1.217 209 W CA 2.009 59.461 57.345 0.178 0.000 1.257 209 W CB -0.460 29.187 29.460 0.313 0.000 1.145 209 W HN 0.386 nan 8.180 nan 0.000 0.509 210 S N -1.575 114.292 115.700 0.278 0.000 2.359 210 S HA -0.320 4.130 4.470 -0.034 0.000 0.224 210 S C 1.644 176.303 174.600 0.098 0.000 1.035 210 S CA 1.719 59.979 58.200 0.099 0.000 1.018 210 S CB -0.912 62.351 63.200 0.105 0.000 0.876 210 S HN 0.567 nan 8.310 nan 0.000 0.448 211 H N 0.855 119.946 119.070 0.036 0.000 2.357 211 H HA 0.023 4.558 4.556 -0.035 0.000 0.301 211 H C 2.053 177.402 175.328 0.035 0.000 1.082 211 H CA 1.318 57.378 56.048 0.020 0.000 1.342 211 H CB -0.038 29.744 29.762 0.034 0.000 1.389 211 H HN 0.397 nan 8.280 nan 0.000 0.511 212 N N -0.452 118.360 118.700 0.188 0.000 2.188 212 N HA -0.157 4.563 4.740 -0.034 0.000 0.184 212 N C 1.500 177.098 175.510 0.146 0.000 1.018 212 N CA 0.742 53.854 53.050 0.103 0.000 0.858 212 N CB -0.076 38.451 38.487 0.066 0.000 0.989 212 N HN 0.201 nan 8.380 nan 0.000 0.426 213 F N 2.075 121.949 119.950 -0.127 0.000 2.075 213 F HA -0.172 4.334 4.527 -0.034 0.000 0.297 213 F C 2.643 178.398 175.800 -0.076 0.000 1.113 213 F CA 1.658 59.543 58.000 -0.191 0.000 1.218 213 F CB -1.259 37.504 39.000 -0.394 0.000 0.984 213 F HN 0.069 nan 8.300 nan 0.000 0.472 214 T N -2.151 112.375 114.554 -0.047 0.000 2.833 214 T HA -0.203 4.127 4.350 -0.034 0.000 0.269 214 T C 1.830 176.583 174.700 0.088 0.000 1.054 214 T CA 1.752 63.816 62.100 -0.061 0.000 1.135 214 T CB -1.028 67.818 68.868 -0.037 0.000 0.869 214 T HN 0.438 nan 8.240 nan 0.000 0.466 215 N N 0.604 119.389 118.700 0.142 0.000 2.216 215 N HA 0.092 4.811 4.740 -0.034 0.000 0.183 215 N C 2.009 177.567 175.510 0.081 0.000 1.017 215 N CA 1.116 54.242 53.050 0.127 0.000 0.861 215 N CB -0.253 38.312 38.487 0.129 0.000 0.986 215 N HN 0.378 nan 8.380 nan 0.000 0.428 216 M N 0.461 120.118 119.600 0.095 0.000 2.296 216 M HA -0.080 4.379 4.480 -0.034 0.000 0.265 216 M C 1.654 178.001 176.300 0.079 0.000 1.064 216 M CA 1.075 56.435 55.300 0.100 0.000 1.109 216 M CB -0.058 32.637 32.600 0.158 0.000 1.396 216 M HN 0.174 nan 8.290 nan 0.000 0.430 217 L N -0.644 120.585 121.223 0.010 0.000 2.313 217 L HA 0.044 4.364 4.340 -0.034 0.000 0.214 217 L C 1.335 178.207 176.870 0.004 0.000 1.119 217 L CA 0.646 55.445 54.840 -0.068 0.000 0.809 217 L CB -0.510 41.388 42.059 -0.268 0.000 0.933 217 L HN 0.596 nan 8.230 nan 0.000 0.449 218 G N -1.094 107.701 108.800 -0.009 0.000 2.142 218 G HA2 -0.282 3.657 3.960 -0.034 0.000 0.225 218 G HA3 -0.282 3.657 3.960 -0.034 0.000 0.225 218 G C -0.320 174.375 174.900 -0.341 0.000 1.015 218 G CA -0.571 44.445 45.100 -0.140 0.000 0.716 218 G HN 0.212 nan 8.290 nan 0.000 0.508 219 Y N 0.352 120.603 120.300 -0.082 0.000 2.330 219 Y HA 0.506 5.035 4.550 -0.034 0.000 0.336 219 Y C 1.799 177.682 175.900 -0.028 0.000 1.036 219 Y CA 0.236 58.268 58.100 -0.113 0.000 1.125 219 Y CB 1.948 40.274 38.460 -0.223 0.000 1.194 219 Y HN 0.237 nan 8.280 nan 0.000 0.469 220 T N -2.620 111.975 114.554 0.068 0.000 3.023 220 T HA 0.006 4.336 4.350 -0.034 0.000 0.249 220 T C 0.418 175.161 174.700 0.072 0.000 1.050 220 T CA -0.052 62.086 62.100 0.062 0.000 1.088 220 T CB -0.086 68.795 68.868 0.022 0.000 0.946 220 T HN 0.485 nan 8.240 nan 0.000 0.480 221 D N 3.760 124.218 120.400 0.098 0.000 2.520 221 D HA 0.068 4.687 4.640 -0.034 0.000 0.243 221 D C -1.465 174.867 176.300 0.054 0.000 1.160 221 D CA -1.668 52.391 54.000 0.099 0.000 0.877 221 D CB 1.556 42.454 40.800 0.163 0.000 1.150 221 D HN 0.105 nan 8.370 nan 0.000 0.494 222 P HA -0.113 nan 4.420 nan 0.000 0.221 222 P C 1.083 178.338 177.300 -0.074 0.000 1.150 222 P CA 0.714 63.787 63.100 -0.045 0.000 0.800 222 P CB 0.406 32.096 31.700 -0.016 0.000 0.787 223 Q N -1.667 118.110 119.800 -0.037 0.000 2.230 223 Q HA -0.035 4.284 4.340 -0.034 0.000 0.202 223 Q C 1.746 177.558 176.000 -0.314 0.000 0.963 223 Q CA 0.805 56.544 55.803 -0.105 0.000 0.866 223 Q CB -1.189 27.571 28.738 0.037 0.000 0.931 223 Q HN 0.192 nan 8.270 nan 0.000 0.452 224 F N 0.523 120.132 119.950 -0.568 0.000 2.146 224 F HA -0.158 4.348 4.527 -0.035 0.000 0.298 224 F C 1.866 177.383 175.800 -0.472 0.000 1.096 224 F CA 1.716 59.260 58.000 -0.760 0.000 1.275 224 F CB -0.427 38.235 39.000 -0.563 0.000 1.008 224 F HN 0.023 nan 8.300 nan 0.000 0.480 225 T N 0.073 114.410 114.554 -0.363 0.000 2.720 225 T HA -0.188 4.141 4.350 -0.034 0.000 0.268 225 T C 1.809 176.296 174.700 -0.355 0.000 1.037 225 T CA 1.603 63.467 62.100 -0.393 0.000 1.144 225 T CB -0.309 68.332 68.868 -0.379 0.000 0.864 225 T HN 0.267 nan 8.240 nan 0.000 0.444 226 E N 0.762 120.803 120.200 -0.264 0.000 2.072 226 E HA -0.060 4.270 4.350 -0.034 0.000 0.191 226 E C 2.261 178.735 176.600 -0.211 0.000 0.985 226 E CA 0.685 56.993 56.400 -0.152 0.000 0.801 226 E CB -0.425 29.244 29.700 -0.051 0.000 0.750 226 E HN 0.331 nan 8.360 nan 0.000 0.452 227 L N 0.655 121.641 121.223 -0.395 0.000 2.046 227 L HA -0.159 4.161 4.340 -0.034 0.000 0.208 227 L C 2.440 178.993 176.870 -0.529 0.000 1.077 227 L CA 1.690 56.141 54.840 -0.648 0.000 0.747 227 L CB -0.515 41.071 42.059 -0.788 0.000 0.896 227 L HN 0.080 nan 8.230 nan 0.000 0.432 228 M N -0.461 118.739 119.600 -0.666 0.000 2.159 228 M HA -0.192 4.267 4.480 -0.034 0.000 0.263 228 M C 2.337 178.514 176.300 -0.205 0.000 1.063 228 M CA 1.714 56.692 55.300 -0.536 0.000 1.110 228 M CB -0.279 31.858 32.600 -0.771 0.000 1.374 228 M HN 0.176 nan 8.290 nan 0.000 0.411 229 R N -0.604 119.803 120.500 -0.155 0.000 2.083 229 R HA -0.156 4.164 4.340 -0.034 0.000 0.237 229 R C 2.126 178.437 176.300 0.018 0.000 1.137 229 R CA 1.726 57.819 56.100 -0.012 0.000 0.951 229 R CB -0.981 29.316 30.300 -0.005 0.000 0.851 229 R HN 0.361 nan 8.270 nan 0.000 0.434 230 L N -0.134 121.064 121.223 -0.042 0.000 2.017 230 L HA -0.191 4.128 4.340 -0.034 0.000 0.208 230 L C 2.105 178.978 176.870 0.005 0.000 1.073 230 L CA 1.692 56.513 54.840 -0.032 0.000 0.745 230 L CB -0.729 41.266 42.059 -0.108 0.000 0.894 230 L HN 0.111 nan 8.230 nan 0.000 0.432 231 Y N -0.109 120.099 120.300 -0.153 0.000 2.097 231 Y HA -0.269 4.259 4.550 -0.037 0.000 0.282 231 Y C 2.317 178.257 175.900 0.067 0.000 1.152 231 Y CA 2.140 60.202 58.100 -0.063 0.000 1.136 231 Y CB -0.466 37.860 38.460 -0.224 0.000 0.975 231 Y HN 0.174 nan 8.280 nan 0.000 0.498 232 L N -1.026 120.398 121.223 0.336 0.000 2.191 232 L HA -0.240 4.080 4.340 -0.034 0.000 0.212 232 L C 2.234 179.250 176.870 0.244 0.000 1.103 232 L CA 1.695 56.734 54.840 0.330 0.000 0.769 232 L CB -0.751 41.506 42.059 0.329 0.000 0.908 232 L HN 0.258 nan 8.230 nan 0.000 0.438 233 T N 0.378 115.023 114.554 0.152 0.000 2.809 233 T HA -0.088 4.241 4.350 -0.034 0.000 0.260 233 T C 1.825 176.538 174.700 0.022 0.000 1.039 233 T CA 1.451 63.591 62.100 0.065 0.000 1.141 233 T CB -0.110 68.779 68.868 0.036 0.000 0.869 233 T HN 0.463 nan 8.240 nan 0.000 0.437 234 I N -0.790 119.794 120.570 0.023 0.000 2.676 234 I HA 0.006 4.155 4.170 -0.034 0.000 0.259 234 I C 1.768 177.824 176.117 -0.103 0.000 1.194 234 I CA 1.463 62.753 61.300 -0.016 0.000 1.473 234 I CB -0.502 37.416 38.000 -0.137 0.000 1.096 234 I HN 0.170 nan 8.210 nan 0.000 0.443 235 H N 1.155 120.142 119.070 -0.138 0.000 2.539 235 H HA 0.100 4.634 4.556 -0.037 0.000 0.269 235 H C 2.459 177.868 175.328 0.134 0.000 0.980 235 H CA 0.721 56.659 56.048 -0.184 0.000 1.152 235 H CB 0.093 29.539 29.762 -0.527 0.000 1.407 235 H HN 0.528 nan 8.280 nan 0.000 0.564 236 S N -0.579 115.274 115.700 0.254 0.000 2.365 236 S HA -0.160 4.289 4.470 -0.034 0.000 0.225 236 S C 0.676 175.494 174.600 0.364 0.000 1.039 236 S CA 1.597 59.957 58.200 0.266 0.000 1.033 236 S CB 0.200 63.460 63.200 0.100 0.000 0.887 236 S HN 0.364 nan 8.310 nan 0.000 0.447 237 D N -1.809 118.877 120.400 0.477 0.000 2.623 237 D HA 0.415 5.035 4.640 -0.034 0.000 0.241 237 D C -1.494 175.163 176.300 0.595 0.000 1.241 237 D CA -0.553 53.770 54.000 0.539 0.000 0.788 237 D CB 1.390 42.537 40.800 0.579 0.000 1.413 237 D HN 0.275 nan 8.370 nan 0.000 0.429 238 H N 2.233 121.473 119.070 0.283 0.000 2.946 238 H HA 0.188 4.722 4.556 -0.037 0.000 0.217 238 H C -0.445 174.911 175.328 0.047 0.000 1.393 238 H CA 0.136 56.282 56.048 0.163 0.000 1.306 238 H CB 0.479 30.361 29.762 0.200 0.000 2.062 238 H HN 0.729 nan 8.280 nan 0.000 0.520 239 E N -1.397 118.805 120.200 0.004 0.000 8.880 239 E HA -0.190 4.140 4.350 -0.034 0.000 0.183 239 E C 0.102 176.288 176.600 -0.690 0.000 1.450 239 E CA 0.961 57.258 56.400 -0.173 0.000 2.521 239 E CB -1.235 28.368 29.700 -0.162 0.000 1.229 239 E HN 0.406 nan 8.360 nan 0.000 0.443 240 G N -0.779 107.438 108.800 -0.973 0.000 2.887 240 G HA2 0.293 4.233 3.960 -0.034 0.000 0.211 240 G HA3 0.293 4.233 3.960 -0.034 0.000 0.211 240 G C 1.048 175.610 174.900 -0.563 0.000 1.152 240 G CA 0.450 44.792 45.100 -1.264 0.000 0.769 240 G HN 0.821 nan 8.290 nan 0.000 0.541 241 G N 0.633 109.209 108.800 -0.373 0.000 2.985 241 G HA2 0.052 3.991 3.960 -0.034 0.000 0.209 241 G HA3 0.052 3.991 3.960 -0.034 0.000 0.209 241 G C 0.636 175.451 174.900 -0.143 0.000 1.165 241 G CA -0.024 44.914 45.100 -0.271 0.000 0.776 241 G HN 0.595 nan 8.290 nan 0.000 0.541 242 N N -0.269 118.360 118.700 -0.118 0.000 2.479 242 N HA 0.130 4.849 4.740 -0.034 0.000 0.257 242 N C 1.200 176.625 175.510 -0.141 0.000 1.232 242 N CA -0.233 52.753 53.050 -0.108 0.000 0.920 242 N CB 1.336 39.854 38.487 0.051 0.000 1.105 242 N HN -0.178 nan 8.380 nan 0.000 0.444 243 V N 1.091 120.771 119.914 -0.390 0.000 2.250 243 V HA -0.353 3.747 4.120 -0.034 0.000 0.250 243 V C 2.504 178.582 176.094 -0.027 0.000 1.060 243 V CA 2.615 64.762 62.300 -0.255 0.000 1.030 243 V CB -1.301 30.306 31.823 -0.359 0.000 0.643 243 V HN 0.958 nan 8.190 nan 0.000 0.445 244 S N 0.803 116.591 115.700 0.147 0.000 2.355 244 S HA -0.134 4.316 4.470 -0.034 0.000 0.222 244 S C 2.107 176.801 174.600 0.157 0.000 1.031 244 S CA 1.387 59.693 58.200 0.176 0.000 0.993 244 S CB -0.628 62.676 63.200 0.173 0.000 0.859 244 S HN 0.615 nan 8.310 nan 0.000 0.453 245 A N 1.524 124.449 122.820 0.174 0.000 1.898 245 A HA -0.114 4.185 4.320 -0.034 0.000 0.216 245 A C 2.177 179.889 177.584 0.213 0.000 1.181 245 A CA 1.608 53.757 52.037 0.187 0.000 0.620 245 A CB -1.410 17.596 19.000 0.011 0.000 0.819 245 A HN 0.824 nan 8.150 nan 0.000 0.442 246 H N -0.803 118.270 119.070 0.005 0.000 2.353 246 H HA -0.114 4.443 4.556 0.001 0.000 0.300 246 H C 2.114 177.512 175.328 0.117 0.000 1.090 246 H CA 1.550 57.616 56.048 0.030 0.000 1.327 246 H CB 0.197 29.931 29.762 -0.045 0.000 1.383 246 H HN 0.454 nan 8.280 nan 0.000 0.508 247 T N -0.226 114.379 114.554 0.085 0.000 2.708 247 T HA -0.200 4.129 4.350 -0.034 0.000 0.266 247 T C 2.361 177.119 174.700 0.097 0.000 1.037 247 T CA 1.577 63.681 62.100 0.006 0.000 1.146 247 T CB -0.394 68.462 68.868 -0.019 0.000 0.865 247 T HN 0.549 nan 8.240 nan 0.000 0.435 248 S N 1.000 116.797 115.700 0.161 0.000 2.382 248 S HA -0.229 4.220 4.470 -0.034 0.000 0.228 248 S C 1.902 176.644 174.600 0.237 0.000 1.027 248 S CA 1.732 60.047 58.200 0.192 0.000 0.991 248 S CB -0.726 62.626 63.200 0.252 0.000 0.823 248 S HN 0.690 nan 8.310 nan 0.000 0.469 249 H N 1.102 120.302 119.070 0.217 0.000 2.326 249 H HA 0.082 4.610 4.556 -0.046 0.000 0.301 249 H C 2.032 177.479 175.328 0.198 0.000 1.081 249 H CA 1.678 57.879 56.048 0.254 0.000 1.334 249 H CB -0.471 29.503 29.762 0.353 0.000 1.385 249 H HN 0.359 nan 8.280 nan 0.000 0.504 250 L N -0.101 121.297 121.223 0.293 0.000 2.017 250 L HA -0.111 4.209 4.340 -0.034 0.000 0.208 250 L C 2.222 179.122 176.870 0.051 0.000 1.073 250 L CA 1.437 56.362 54.840 0.143 0.000 0.745 250 L CB -0.838 41.245 42.059 0.041 0.000 0.894 250 L HN 0.248 nan 8.230 nan 0.000 0.432 251 V N 0.246 120.186 119.914 0.043 0.000 2.358 251 V HA -0.174 3.925 4.120 -0.034 0.000 0.246 251 V C 2.616 178.711 176.094 0.002 0.000 1.047 251 V CA 1.742 64.053 62.300 0.019 0.000 1.035 251 V CB -1.469 30.369 31.823 0.024 0.000 0.658 251 V HN 0.647 nan 8.190 nan 0.000 0.452 252 G N 0.061 108.863 108.800 0.004 0.000 2.448 252 G HA2 -0.276 3.663 3.960 -0.034 0.000 0.219 252 G HA3 -0.276 3.663 3.960 -0.034 0.000 0.219 252 G C 1.823 176.685 174.900 -0.064 0.000 1.127 252 G CA 1.299 46.372 45.100 -0.046 0.000 0.766 252 G HN 0.653 nan 8.290 nan 0.000 0.552 253 S N 0.717 116.387 115.700 -0.049 0.000 2.442 253 S HA 0.194 4.644 4.470 -0.034 0.000 0.236 253 S C 2.282 176.887 174.600 0.008 0.000 1.007 253 S CA 1.273 59.459 58.200 -0.023 0.000 0.965 253 S CB -0.220 62.968 63.200 -0.020 0.000 0.773 253 S HN 0.557 nan 8.310 nan 0.000 0.504 254 A N 0.864 123.680 122.820 -0.007 0.000 2.238 254 A HA 0.575 4.875 4.320 -0.034 0.000 0.208 254 A C 1.249 178.806 177.584 -0.046 0.000 1.177 254 A CA 0.378 52.409 52.037 -0.010 0.000 0.804 254 A CB -0.769 18.224 19.000 -0.012 0.000 0.823 254 A HN 0.883 nan 8.150 nan 0.000 0.482 255 L N -1.834 119.351 121.223 -0.063 0.000 4.793 255 L HA -0.175 4.144 4.340 -0.034 0.000 0.404 255 L C 0.295 177.119 176.870 -0.077 0.000 1.022 255 L CA 0.026 54.804 54.840 -0.104 0.000 1.242 255 L CB -2.816 39.162 42.059 -0.135 0.000 2.049 255 L HN 0.209 nan 8.230 nan 0.000 0.637 256 S N 0.786 116.446 115.700 -0.067 0.000 2.572 256 S HA 0.303 4.753 4.470 -0.034 0.000 0.279 256 S C 0.439 175.019 174.600 -0.033 0.000 1.341 256 S CA 0.006 58.194 58.200 -0.020 0.000 1.043 256 S CB 1.053 64.251 63.200 -0.003 0.000 0.887 256 S HN 0.448 nan 8.310 nan 0.000 0.516 257 D N 1.788 122.233 120.400 0.075 0.000 2.361 257 D HA 0.150 4.769 4.640 -0.034 0.000 0.239 257 D C -1.942 174.382 176.300 0.040 0.000 1.200 257 D CA -1.279 52.779 54.000 0.097 0.000 0.915 257 D CB 0.009 40.997 40.800 0.313 0.000 1.170 257 D HN 0.093 nan 8.370 nan 0.000 0.444 258 P HA -0.171 nan 4.420 nan 0.000 0.218 258 P C 0.806 178.094 177.300 -0.020 0.000 1.148 258 P CA 1.355 64.409 63.100 -0.076 0.000 0.822 258 P CB -0.159 31.422 31.700 -0.197 0.000 0.784 259 Y N -0.795 119.550 120.300 0.076 0.000 2.163 259 Y HA -0.117 4.408 4.550 -0.041 0.000 0.288 259 Y C 2.446 178.424 175.900 0.130 0.000 1.136 259 Y CA 1.062 59.229 58.100 0.111 0.000 1.147 259 Y CB -1.231 37.282 38.460 0.088 0.000 0.987 259 Y HN -0.169 nan 8.280 nan 0.000 0.509 260 L N -1.146 120.232 121.223 0.257 0.000 2.056 260 L HA -0.220 4.099 4.340 -0.034 0.000 0.207 260 L C 2.362 179.302 176.870 0.117 0.000 1.078 260 L CA 1.410 56.344 54.840 0.156 0.000 0.749 260 L CB -0.669 41.456 42.059 0.110 0.000 0.901 260 L HN 0.165 nan 8.230 nan 0.000 0.433 261 S N -0.151 115.615 115.700 0.110 0.000 2.368 261 S HA -0.184 4.265 4.470 -0.034 0.000 0.225 261 S C 1.770 176.455 174.600 0.142 0.000 1.030 261 S CA 1.277 59.535 58.200 0.097 0.000 0.999 261 S CB -0.393 62.852 63.200 0.074 0.000 0.844 261 S HN 0.322 nan 8.310 nan 0.000 0.459 262 F N 2.497 122.461 119.950 0.024 0.000 2.206 262 F HA 0.090 4.615 4.527 -0.003 0.000 0.298 262 F C 2.319 178.144 175.800 0.041 0.000 1.090 262 F CA 0.606 58.622 58.000 0.026 0.000 1.323 262 F CB -0.748 38.244 39.000 -0.013 0.000 1.028 262 F HN 0.161 nan 8.300 nan 0.000 0.492 263 A N 0.483 123.331 122.820 0.047 0.000 1.902 263 A HA -0.098 4.201 4.320 -0.034 0.000 0.217 263 A C 2.439 179.966 177.584 -0.095 0.000 1.181 263 A CA 1.874 53.892 52.037 -0.031 0.000 0.623 263 A CB -1.576 17.476 19.000 0.087 0.000 0.818 263 A HN 0.460 nan 8.150 nan 0.000 0.443 264 A N -0.201 122.594 122.820 -0.042 0.000 1.940 264 A HA 0.128 4.427 4.320 -0.034 0.000 0.219 264 A C 2.475 180.003 177.584 -0.093 0.000 1.176 264 A CA 2.131 54.140 52.037 -0.047 0.000 0.631 264 A CB -0.952 18.040 19.000 -0.013 0.000 0.814 264 A HN 1.095 nan 8.150 nan 0.000 0.446 265 A N -0.974 121.761 122.820 -0.141 0.000 1.933 265 A HA -0.092 4.207 4.320 -0.034 0.000 0.218 265 A C 2.122 179.560 177.584 -0.244 0.000 1.175 265 A CA 1.845 53.786 52.037 -0.161 0.000 0.628 265 A CB -0.443 18.447 19.000 -0.184 0.000 0.814 265 A HN 0.428 nan 8.150 nan 0.000 0.444 266 M N 0.169 119.541 119.600 -0.380 0.000 2.175 266 M HA -0.109 4.351 4.480 -0.034 0.000 0.264 266 M C 1.596 177.784 176.300 -0.187 0.000 1.063 266 M CA 1.061 56.158 55.300 -0.338 0.000 1.119 266 M CB -1.746 30.644 32.600 -0.350 0.000 1.377 266 M HN 0.529 nan 8.290 nan 0.000 0.415 267 N N -0.112 118.505 118.700 -0.138 0.000 2.309 267 N HA -0.076 4.644 4.740 -0.034 0.000 0.182 267 N C 1.780 177.241 175.510 -0.081 0.000 1.018 267 N CA 0.916 53.909 53.050 -0.095 0.000 0.876 267 N CB -0.029 38.417 38.487 -0.068 0.000 0.972 267 N HN 0.423 nan 8.380 nan 0.000 0.434 268 G N 1.227 109.985 108.800 -0.069 0.000 2.396 268 G HA2 -0.143 3.796 3.960 -0.034 0.000 0.214 268 G HA3 -0.143 3.796 3.960 -0.034 0.000 0.214 268 G C 1.446 176.368 174.900 0.037 0.000 1.166 268 G CA 0.031 45.124 45.100 -0.012 0.000 0.793 268 G HN 0.110 nan 8.290 nan 0.000 0.533 269 L N 1.496 122.673 121.223 -0.077 0.000 2.131 269 L HA 0.178 4.497 4.340 -0.034 0.000 0.210 269 L C 2.823 179.535 176.870 -0.262 0.000 1.092 269 L CA 1.667 56.309 54.840 -0.330 0.000 0.759 269 L CB -0.383 41.402 42.059 -0.457 0.000 0.903 269 L HN 0.216 nan 8.230 nan 0.000 0.435 270 A N -0.720 122.001 122.820 -0.166 0.000 2.239 270 A HA 0.258 4.557 4.320 -0.034 0.000 0.209 270 A C 1.334 178.847 177.584 -0.119 0.000 1.171 270 A CA 0.518 52.466 52.037 -0.149 0.000 0.768 270 A CB -1.424 17.483 19.000 -0.155 0.000 0.790 270 A HN 0.418 nan 8.150 nan 0.000 0.478 271 G N -0.281 108.478 108.800 -0.069 0.000 2.403 271 G HA2 0.416 4.355 3.960 -0.034 0.000 0.259 271 G HA3 0.416 4.355 3.960 -0.034 0.000 0.259 271 G C -1.426 173.466 174.900 -0.013 0.000 1.244 271 G CA -1.009 44.071 45.100 -0.033 0.000 0.849 271 G HN 0.067 nan 8.290 nan 0.000 0.532 272 P HA -0.106 nan 4.420 nan 0.000 0.217 272 P C 1.733 179.048 177.300 0.025 0.000 1.148 272 P CA 0.855 63.959 63.100 0.006 0.000 0.828 272 P CB 0.208 31.909 31.700 0.001 0.000 0.783 273 L N -3.481 117.757 121.223 0.024 0.000 2.554 273 L HA 0.015 4.334 4.340 -0.034 0.000 0.226 273 L C 1.887 178.803 176.870 0.076 0.000 1.137 273 L CA 0.424 55.280 54.840 0.026 0.000 0.863 273 L CB -0.557 41.499 42.059 -0.006 0.000 0.985 273 L HN 0.157 nan 8.230 nan 0.000 0.451 274 H N -0.412 118.629 119.070 -0.049 0.000 3.980 274 H HA 0.298 4.825 4.556 -0.048 0.000 0.225 274 H C 1.551 176.839 175.328 -0.067 0.000 1.531 274 H CA 0.362 56.366 56.048 -0.073 0.000 1.357 274 H CB -0.155 29.539 29.762 -0.113 0.000 0.873 274 H HN -0.153 nan 8.280 nan 0.000 0.645 275 G N 0.451 108.960 108.800 -0.486 0.000 2.470 275 G HA2 -0.183 3.756 3.960 -0.034 0.000 0.220 275 G HA3 -0.183 3.756 3.960 -0.034 0.000 0.220 275 G C 1.475 176.331 174.900 -0.073 0.000 1.121 275 G CA 0.843 45.640 45.100 -0.505 0.000 0.766 275 G HN 0.371 nan 8.290 nan 0.000 0.553 276 L N 1.054 122.248 121.223 -0.048 0.000 2.362 276 L HA 0.221 4.540 4.340 -0.034 0.000 0.219 276 L C 2.955 179.889 176.870 0.107 0.000 1.134 276 L CA 1.296 56.158 54.840 0.037 0.000 0.807 276 L CB -0.235 41.813 42.059 -0.020 0.000 0.927 276 L HN 0.221 nan 8.230 nan 0.000 0.447 277 A N 0.410 123.297 122.820 0.111 0.000 2.032 277 A HA -0.306 3.994 4.320 -0.034 0.000 0.221 277 A C 2.005 179.706 177.584 0.196 0.000 1.165 277 A CA 2.049 54.167 52.037 0.135 0.000 0.645 277 A CB -1.145 17.935 19.000 0.134 0.000 0.807 277 A HN 0.834 nan 8.150 nan 0.000 0.453 278 N N -0.694 118.165 118.700 0.266 0.000 2.166 278 N HA -0.277 4.442 4.740 -0.034 0.000 0.186 278 N C 1.964 177.691 175.510 0.362 0.000 1.019 278 N CA 1.229 54.479 53.050 0.333 0.000 0.856 278 N CB -0.400 38.321 38.487 0.390 0.000 0.993 278 N HN 0.766 nan 8.380 nan 0.000 0.426 279 Q N 0.814 120.789 119.800 0.292 0.000 2.096 279 Q HA -0.105 4.214 4.340 -0.034 0.000 0.197 279 Q C 1.539 177.645 176.000 0.176 0.000 0.964 279 Q CA 0.823 56.746 55.803 0.199 0.000 0.838 279 Q CB 0.126 28.960 28.738 0.160 0.000 0.906 279 Q HN 0.304 nan 8.270 nan 0.000 0.444 280 E N 0.318 120.622 120.200 0.175 0.000 2.110 280 E HA -0.129 4.200 4.350 -0.034 0.000 0.193 280 E C 2.182 178.918 176.600 0.226 0.000 0.988 280 E CA 1.060 57.561 56.400 0.168 0.000 0.804 280 E CB -0.089 29.681 29.700 0.117 0.000 0.745 280 E HN 0.259 nan 8.360 nan 0.000 0.458 281 V N 1.595 121.648 119.914 0.232 0.000 2.295 281 V HA -0.223 3.877 4.120 -0.034 0.000 0.246 281 V C 2.459 178.763 176.094 0.349 0.000 1.049 281 V CA 1.168 63.641 62.300 0.287 0.000 1.024 281 V CB -0.403 31.576 31.823 0.259 0.000 0.648 281 V HN 0.253 nan 8.190 nan 0.000 0.447 282 L N -0.552 120.848 121.223 0.293 0.000 2.093 282 L HA -0.105 4.214 4.340 -0.034 0.000 0.208 282 L C 2.285 179.278 176.870 0.204 0.000 1.085 282 L CA 1.924 56.916 54.840 0.253 0.000 0.755 282 L CB -0.878 41.316 42.059 0.226 0.000 0.904 282 L HN 0.335 nan 8.230 nan 0.000 0.435 283 L N -2.548 118.793 121.223 0.197 0.000 2.056 283 L HA -0.248 4.071 4.340 -0.034 0.000 0.207 283 L C 2.411 179.424 176.870 0.238 0.000 1.078 283 L CA 1.227 56.169 54.840 0.172 0.000 0.749 283 L CB -0.662 41.491 42.059 0.157 0.000 0.901 283 L HN 0.324 nan 8.230 nan 0.000 0.433 284 W N 0.733 122.105 121.300 0.120 0.000 2.363 284 W HA -0.164 4.476 4.660 -0.033 0.000 0.296 284 W C 2.242 178.846 176.519 0.142 0.000 1.212 284 W CA 1.293 58.733 57.345 0.158 0.000 1.260 284 W CB -0.042 29.517 29.460 0.165 0.000 1.131 284 W HN -0.038 nan 8.180 nan 0.000 0.530 285 L N -0.298 121.076 121.223 0.252 0.000 2.056 285 L HA -0.230 4.089 4.340 -0.034 0.000 0.207 285 L C 2.556 179.390 176.870 -0.060 0.000 1.078 285 L CA 1.623 56.494 54.840 0.051 0.000 0.749 285 L CB -1.008 41.152 42.059 0.169 0.000 0.901 285 L HN -0.159 nan 8.230 nan 0.000 0.433 286 S N -0.769 114.941 115.700 0.017 0.000 2.382 286 S HA -0.241 4.208 4.470 -0.034 0.000 0.228 286 S C 1.887 176.451 174.600 -0.060 0.000 1.027 286 S CA 1.109 59.302 58.200 -0.011 0.000 0.991 286 S CB -0.151 63.065 63.200 0.027 0.000 0.823 286 S HN 0.339 nan 8.310 nan 0.000 0.469 287 Q N 0.867 120.630 119.800 -0.062 0.000 2.167 287 Q HA 0.125 4.444 4.340 -0.034 0.000 0.202 287 Q C 2.000 177.882 176.000 -0.198 0.000 0.970 287 Q CA 0.705 56.475 55.803 -0.056 0.000 0.855 287 Q CB -0.298 28.458 28.738 0.030 0.000 0.911 287 Q HN 0.511 nan 8.270 nan 0.000 0.438 288 L N -0.048 120.903 121.223 -0.452 0.000 1.948 288 L HA -0.279 4.040 4.340 -0.034 0.000 0.212 288 L C 2.084 178.653 176.870 -0.501 0.000 1.074 288 L CA 1.653 55.955 54.840 -0.896 0.000 0.753 288 L CB -0.217 41.213 42.059 -1.049 0.000 0.888 288 L HN 0.264 nan 8.230 nan 0.000 0.432 289 Q N -0.543 119.068 119.800 -0.315 0.000 2.368 289 Q HA -0.282 4.038 4.340 -0.034 0.000 0.210 289 Q C 2.016 177.935 176.000 -0.135 0.000 0.982 289 Q CA 1.807 57.499 55.803 -0.185 0.000 0.884 289 Q CB -0.013 28.659 28.738 -0.110 0.000 0.933 289 Q HN 0.500 nan 8.270 nan 0.000 0.460 290 K N 0.475 120.795 120.400 -0.133 0.000 2.067 290 K HA -0.130 4.170 4.320 -0.034 0.000 0.203 290 K C 1.056 177.615 176.600 -0.069 0.000 1.048 290 K CA 1.553 57.794 56.287 -0.076 0.000 0.954 290 K CB 0.104 32.576 32.500 -0.047 0.000 0.737 290 K HN -0.030 nan 8.250 nan 0.000 0.444 291 D N 0.825 121.173 120.400 -0.086 0.000 2.077 291 D HA -0.094 4.525 4.640 -0.034 0.000 0.193 291 D C 1.858 178.121 176.300 -0.061 0.000 0.989 291 D CA 1.665 55.640 54.000 -0.041 0.000 0.831 291 D CB 0.073 40.885 40.800 0.020 0.000 0.979 291 D HN 0.191 nan 8.370 nan 0.000 0.449 292 L N -0.736 120.409 121.223 -0.130 0.000 2.418 292 L HA 0.248 4.568 4.340 -0.034 0.000 0.218 292 L C 0.843 177.659 176.870 -0.090 0.000 1.125 292 L CA 0.181 54.955 54.840 -0.111 0.000 0.835 292 L CB -0.800 41.162 42.059 -0.163 0.000 0.953 292 L HN 0.126 nan 8.230 nan 0.000 0.454 293 G N 0.439 109.182 108.800 -0.096 0.000 3.413 293 G HA2 -0.074 3.865 3.960 -0.034 0.000 0.556 293 G HA3 -0.074 3.865 3.960 -0.034 0.000 0.556 293 G C 0.938 175.798 174.900 -0.065 0.000 0.870 293 G CA 0.176 45.236 45.100 -0.067 0.000 0.729 293 G HN 0.466 nan 8.290 nan 0.000 0.428 294 A N 2.112 124.896 122.820 -0.060 0.000 1.413 294 A HA -0.340 3.960 4.320 -0.034 0.000 0.377 294 A C 1.502 179.060 177.584 -0.044 0.000 5.302 294 A CA 3.149 55.158 52.037 -0.045 0.000 1.029 294 A CB -1.215 17.771 19.000 -0.023 0.000 0.656 294 A HN 2.362 nan 8.150 nan 0.000 0.516 295 D N -0.201 120.179 120.400 -0.033 0.000 2.500 295 D HA 0.584 5.203 4.640 -0.034 0.000 0.219 295 D C -0.062 176.219 176.300 -0.032 0.000 1.137 295 D CA 0.656 54.640 54.000 -0.028 0.000 0.946 295 D CB 0.201 40.992 40.800 -0.015 0.000 1.022 295 D HN 0.740 nan 8.370 nan 0.000 0.518 296 A N 2.555 125.350 122.820 -0.043 0.000 2.286 296 A HA 0.574 4.873 4.320 -0.034 0.000 0.286 296 A C 0.515 178.087 177.584 -0.021 0.000 1.097 296 A CA -0.567 51.446 52.037 -0.041 0.000 0.821 296 A CB 0.670 19.626 19.000 -0.074 0.000 1.076 296 A HN 0.592 nan 8.150 nan 0.000 0.490 297 S N 0.261 115.955 115.700 -0.010 0.000 2.632 297 S HA 0.248 4.698 4.470 -0.034 0.000 0.271 297 S C 0.103 174.710 174.600 0.012 0.000 1.260 297 S CA -0.124 58.078 58.200 0.003 0.000 1.010 297 S CB 0.864 64.069 63.200 0.008 0.000 0.965 297 S HN 0.564 nan 8.310 nan 0.000 0.534 298 D N 1.195 121.607 120.400 0.019 0.000 2.117 298 D HA -0.098 4.521 4.640 -0.034 0.000 0.197 298 D C 2.102 178.429 176.300 0.046 0.000 0.987 298 D CA 1.526 55.544 54.000 0.030 0.000 0.829 298 D CB -0.222 40.596 40.800 0.029 0.000 0.961 298 D HN 0.815 nan 8.370 nan 0.000 0.460 299 E N 1.432 121.659 120.200 0.044 0.000 2.118 299 E HA -0.189 4.140 4.350 -0.034 0.000 0.195 299 E C 1.702 178.345 176.600 0.073 0.000 0.992 299 E CA 0.862 57.297 56.400 0.059 0.000 0.804 299 E CB -0.442 29.286 29.700 0.045 0.000 0.741 299 E HN 0.310 nan 8.360 nan 0.000 0.458 300 K N 0.588 121.020 120.400 0.054 0.000 2.097 300 K HA 0.039 4.338 4.320 -0.034 0.000 0.205 300 K C 2.479 179.130 176.600 0.085 0.000 1.050 300 K CA 0.598 56.922 56.287 0.060 0.000 0.938 300 K CB -0.152 32.364 32.500 0.027 0.000 0.718 300 K HN 0.179 nan 8.250 nan 0.000 0.442 301 L N 0.474 121.734 121.223 0.062 0.000 2.046 301 L HA -0.160 4.160 4.340 -0.034 0.000 0.208 301 L C 2.659 179.619 176.870 0.150 0.000 1.077 301 L CA 1.143 56.031 54.840 0.079 0.000 0.747 301 L CB -0.379 41.711 42.059 0.053 0.000 0.896 301 L HN 0.168 nan 8.230 nan 0.000 0.432 302 R N 0.023 120.603 120.500 0.133 0.000 2.073 302 R HA -0.172 4.148 4.340 -0.034 0.000 0.234 302 R C 1.928 178.384 176.300 0.261 0.000 1.134 302 R CA 1.671 57.870 56.100 0.167 0.000 0.952 302 R CB -0.380 30.043 30.300 0.206 0.000 0.850 302 R HN 0.374 nan 8.270 nan 0.000 0.433 303 D N -0.204 120.341 120.400 0.242 0.000 2.104 303 D HA -0.215 4.405 4.640 -0.034 0.000 0.194 303 D C 1.644 178.085 176.300 0.235 0.000 0.994 303 D CA 1.236 55.382 54.000 0.243 0.000 0.830 303 D CB -0.400 40.498 40.800 0.163 0.000 0.959 303 D HN 0.227 nan 8.370 nan 0.000 0.452 304 Y N 1.037 121.388 120.300 0.085 0.000 2.165 304 Y HA -0.182 4.347 4.550 -0.035 0.000 0.286 304 Y C 2.253 178.225 175.900 0.120 0.000 1.155 304 Y CA 1.300 59.426 58.100 0.044 0.000 1.164 304 Y CB -0.256 38.164 38.460 -0.066 0.000 0.978 304 Y HN -0.076 nan 8.280 nan 0.000 0.513 305 I N -1.581 119.123 120.570 0.223 0.000 2.252 305 I HA -0.329 3.820 4.170 -0.034 0.000 0.245 305 I C 2.019 178.098 176.117 -0.064 0.000 1.102 305 I CA 1.555 62.926 61.300 0.118 0.000 1.385 305 I CB -0.565 37.422 38.000 -0.022 0.000 1.064 305 I HN 0.283 nan 8.210 nan 0.000 0.414 306 W N 1.135 122.454 121.300 0.033 0.000 2.358 306 W HA -0.228 4.412 4.660 -0.033 0.000 0.303 306 W C 2.665 179.168 176.519 -0.027 0.000 1.208 306 W CA 1.341 58.684 57.345 -0.002 0.000 1.274 306 W CB -0.440 29.020 29.460 -0.001 0.000 1.138 306 W HN 0.185 nan 8.180 nan 0.000 0.515 307 N N -0.295 118.504 118.700 0.165 0.000 2.104 307 N HA -0.176 4.544 4.740 -0.034 0.000 0.190 307 N C 1.421 176.936 175.510 0.010 0.000 1.024 307 N CA 2.306 55.385 53.050 0.047 0.000 0.853 307 N CB -0.428 38.022 38.487 -0.062 0.000 1.008 307 N HN 0.062 nan 8.380 nan 0.000 0.424 308 T N 2.154 116.688 114.554 -0.033 0.000 2.652 308 T HA -0.087 4.242 4.350 -0.034 0.000 0.267 308 T C 2.112 176.822 174.700 0.016 0.000 1.039 308 T CA 1.198 63.306 62.100 0.014 0.000 1.153 308 T CB -0.299 68.637 68.868 0.113 0.000 0.863 308 T HN 0.190 nan 8.240 nan 0.000 0.428 309 L N 1.161 122.384 121.223 0.001 0.000 2.012 309 L HA -0.132 4.187 4.340 -0.034 0.000 0.210 309 L C 2.452 179.378 176.870 0.092 0.000 1.073 309 L CA 1.094 55.939 54.840 0.008 0.000 0.748 309 L CB -0.634 41.375 42.059 -0.082 0.000 0.891 309 L HN 0.213 nan 8.230 nan 0.000 0.431 310 N N -0.656 118.138 118.700 0.155 0.000 2.453 310 N HA -0.093 4.626 4.740 -0.034 0.000 0.183 310 N C 1.549 177.099 175.510 0.067 0.000 1.041 310 N CA 0.804 53.931 53.050 0.130 0.000 0.900 310 N CB -0.014 38.555 38.487 0.137 0.000 0.961 310 N HN 0.163 nan 8.380 nan 0.000 0.443 311 S N -0.644 115.085 115.700 0.048 0.000 2.634 311 S HA 0.241 4.691 4.470 -0.034 0.000 0.221 311 S C 1.124 175.738 174.600 0.025 0.000 0.952 311 S CA 0.246 58.464 58.200 0.030 0.000 0.930 311 S CB 0.165 63.378 63.200 0.022 0.000 0.780 311 S HN 0.518 nan 8.310 nan 0.000 0.498 312 G N 2.036 110.851 108.800 0.026 0.000 2.198 312 G HA2 -0.253 3.687 3.960 -0.034 0.000 0.257 312 G HA3 -0.253 3.687 3.960 -0.034 0.000 0.257 312 G C -0.061 174.844 174.900 0.008 0.000 1.042 312 G CA -0.136 44.973 45.100 0.016 0.000 0.791 312 G HN 0.461 nan 8.290 nan 0.000 0.502 313 R N -1.319 119.183 120.500 0.003 0.000 2.892 313 R HA 0.758 5.078 4.340 -0.034 0.000 0.265 313 R C 0.503 176.779 176.300 -0.040 0.000 1.025 313 R CA -0.411 55.685 56.100 -0.006 0.000 0.982 313 R CB 2.023 32.331 30.300 0.013 0.000 1.185 313 R HN 0.567 nan 8.270 nan 0.000 0.484 314 V N -1.220 118.659 119.914 -0.059 0.000 2.837 314 V HA 0.524 4.624 4.120 -0.034 0.000 0.310 314 V C -0.100 175.874 176.094 -0.201 0.000 1.059 314 V CA -0.798 61.440 62.300 -0.104 0.000 1.004 314 V CB 1.725 33.501 31.823 -0.079 0.000 1.045 314 V HN 0.366 nan 8.190 nan 0.000 0.465 315 V N 5.042 124.791 119.914 -0.275 0.000 2.385 315 V HA 0.365 4.465 4.120 -0.034 0.000 0.269 315 V C -1.895 173.982 176.094 -0.361 0.000 1.043 315 V CA -1.240 60.747 62.300 -0.521 0.000 0.906 315 V CB 0.944 32.471 31.823 -0.493 0.000 0.995 315 V HN 0.969 nan 8.190 nan 0.000 0.467 316 P HA 0.306 nan 4.420 nan 0.000 0.275 316 P C 0.797 178.094 177.300 -0.005 0.000 1.227 316 P CA 0.597 63.611 63.100 -0.144 0.000 0.781 316 P CB 1.093 32.737 31.700 -0.092 0.000 0.906 317 G N 0.343 109.175 108.800 0.053 0.000 2.157 317 G HA2 -0.220 3.719 3.960 -0.034 0.000 0.248 317 G HA3 -0.220 3.719 3.960 -0.034 0.000 0.248 317 G C -0.544 174.255 174.900 -0.169 0.000 0.979 317 G CA -0.170 44.940 45.100 0.017 0.000 0.650 317 G HN 0.490 nan 8.290 nan 0.000 0.529 318 Y N -0.026 120.240 120.300 -0.056 0.000 2.499 318 Y HA 0.598 5.127 4.550 -0.034 0.000 0.347 318 Y C 0.829 176.715 175.900 -0.023 0.000 0.987 318 Y CA 0.086 58.154 58.100 -0.054 0.000 1.044 318 Y CB 2.185 40.577 38.460 -0.113 0.000 1.245 318 Y HN 1.314 nan 8.280 nan 0.000 0.461 319 G N 1.841 110.724 108.800 0.139 0.000 2.707 319 G HA2 0.070 4.010 3.960 -0.034 0.000 0.686 319 G HA3 0.070 4.010 3.960 -0.034 0.000 0.686 319 G C -1.662 173.346 174.900 0.181 0.000 1.315 319 G CA -0.666 44.507 45.100 0.121 0.000 0.832 319 G HN 0.987 nan 8.290 nan 0.000 0.573 320 H N -0.622 118.480 119.070 0.052 0.000 3.094 320 H HA 0.528 5.065 4.556 -0.032 0.000 0.335 320 H C 0.903 176.259 175.328 0.046 0.000 1.254 320 H CA 0.292 56.375 56.048 0.059 0.000 1.240 320 H CB 1.561 31.372 29.762 0.081 0.000 1.936 320 H HN 1.256 nan 8.280 nan 0.000 0.536 321 A N 2.656 125.327 122.820 -0.249 0.000 2.066 321 A HA 0.053 4.352 4.320 -0.034 0.000 0.218 321 A C 1.184 178.824 177.584 0.092 0.000 1.157 321 A CA 1.938 53.934 52.037 -0.068 0.000 0.670 321 A CB 0.108 19.023 19.000 -0.142 0.000 0.804 321 A HN 0.274 nan 8.150 nan 0.000 0.453 322 V N -1.377 118.739 119.914 0.337 0.000 3.251 322 V HA 0.217 4.317 4.120 -0.034 0.000 0.239 322 V C 0.772 176.979 176.094 0.188 0.000 1.332 322 V CA -0.240 62.192 62.300 0.219 0.000 1.224 322 V CB -0.275 31.654 31.823 0.177 0.000 1.004 322 V HN 0.367 nan 8.190 nan 0.000 0.464 323 L N 1.200 122.555 121.223 0.221 0.000 2.483 323 L HA 0.183 4.502 4.340 -0.034 0.000 0.276 323 L C 1.377 178.312 176.870 0.108 0.000 1.213 323 L CA 0.350 55.191 54.840 0.003 0.000 0.843 323 L CB 0.326 42.249 42.059 -0.227 0.000 1.107 323 L HN 0.176 nan 8.230 nan 0.000 0.487 324 R N 1.518 122.070 120.500 0.087 0.000 2.509 324 R HA 0.300 4.620 4.340 -0.034 0.000 0.297 324 R C -0.434 175.998 176.300 0.220 0.000 0.951 324 R CA 0.008 56.204 56.100 0.161 0.000 1.103 324 R CB 0.546 30.911 30.300 0.109 0.000 1.283 324 R HN 0.492 nan 8.270 nan 0.000 0.534 325 K N 0.064 120.504 120.400 0.066 0.000 2.439 325 K HA 0.359 4.658 4.320 -0.034 0.000 0.260 325 K C -0.420 176.059 176.600 -0.201 0.000 1.032 325 K CA -0.717 55.432 56.287 -0.230 0.000 0.882 325 K CB 1.223 33.578 32.500 -0.242 0.000 1.420 325 K HN -0.282 nan 8.250 nan 0.000 0.455 326 T N 1.965 116.271 114.554 -0.413 0.000 2.908 326 T HA -0.063 4.267 4.350 -0.034 0.000 0.301 326 T C 0.001 174.628 174.700 -0.122 0.000 1.019 326 T CA 0.353 62.345 62.100 -0.181 0.000 1.152 326 T CB 0.046 68.804 68.868 -0.184 0.000 0.966 326 T HN 0.303 nan 8.240 nan 0.000 0.540 327 D N 4.445 124.790 120.400 -0.092 0.000 2.401 327 D HA 0.057 4.677 4.640 -0.034 0.000 0.254 327 D C -1.109 175.174 176.300 -0.029 0.000 1.192 327 D CA -2.119 51.837 54.000 -0.074 0.000 0.885 327 D CB 1.241 41.990 40.800 -0.085 0.000 1.147 327 D HN 0.174 nan 8.370 nan 0.000 0.478 328 P HA -0.127 nan 4.420 nan 0.000 0.221 328 P C 1.089 178.358 177.300 -0.052 0.000 1.145 328 P CA 0.917 63.992 63.100 -0.041 0.000 0.795 328 P CB 0.317 31.986 31.700 -0.051 0.000 0.775 329 R N -1.574 118.880 120.500 -0.076 0.000 2.115 329 R HA -0.143 4.176 4.340 -0.034 0.000 0.230 329 R C 2.504 178.727 176.300 -0.128 0.000 1.111 329 R CA 1.114 57.129 56.100 -0.142 0.000 0.976 329 R CB -0.922 29.228 30.300 -0.249 0.000 0.870 329 R HN 0.234 nan 8.270 nan 0.000 0.445 330 Y N 1.429 121.620 120.300 -0.181 0.000 2.163 330 Y HA -0.187 4.342 4.550 -0.036 0.000 0.288 330 Y C 2.222 178.005 175.900 -0.195 0.000 1.136 330 Y CA 1.783 59.786 58.100 -0.160 0.000 1.147 330 Y CB -0.278 38.086 38.460 -0.160 0.000 0.987 330 Y HN -0.102 nan 8.280 nan 0.000 0.509 331 T N -0.446 114.086 114.554 -0.035 0.000 2.720 331 T HA -0.306 4.024 4.350 -0.034 0.000 0.268 331 T C 2.086 176.684 174.700 -0.170 0.000 1.037 331 T CA 1.566 63.611 62.100 -0.092 0.000 1.144 331 T CB -1.169 67.697 68.868 -0.005 0.000 0.864 331 T HN 0.668 nan 8.240 nan 0.000 0.444 332 C N 1.410 120.624 119.300 -0.143 0.000 2.425 332 C HA -0.085 4.354 4.460 -0.034 0.000 0.277 332 C C 2.695 177.576 174.990 -0.181 0.000 1.280 332 C CA 0.948 59.895 59.018 -0.120 0.000 1.744 332 C CB -1.263 26.427 27.740 -0.082 0.000 1.989 332 C HN 0.545 nan 8.230 nan 0.000 0.491 333 Q N -0.295 119.300 119.800 -0.342 0.000 2.123 333 Q HA -0.146 4.173 4.340 -0.034 0.000 0.199 333 Q C 2.513 178.118 176.000 -0.658 0.000 0.966 333 Q CA 1.318 56.843 55.803 -0.463 0.000 0.845 333 Q CB -0.291 28.115 28.738 -0.554 0.000 0.907 333 Q HN 0.700 nan 8.270 nan 0.000 0.439 334 R N 1.303 121.267 120.500 -0.892 0.000 2.083 334 R HA -0.217 4.102 4.340 -0.034 0.000 0.237 334 R C 2.242 178.411 176.300 -0.219 0.000 1.137 334 R CA 1.877 57.632 56.100 -0.574 0.000 0.951 334 R CB -0.143 29.967 30.300 -0.318 0.000 0.851 334 R HN 0.331 nan 8.270 nan 0.000 0.434 335 E N -0.455 119.647 120.200 -0.164 0.000 2.110 335 E HA -0.249 4.080 4.350 -0.034 0.000 0.193 335 E C 1.825 178.380 176.600 -0.076 0.000 0.988 335 E CA 1.280 57.630 56.400 -0.083 0.000 0.804 335 E CB -0.403 29.266 29.700 -0.051 0.000 0.745 335 E HN 0.444 nan 8.360 nan 0.000 0.458 336 F N 1.648 121.497 119.950 -0.169 0.000 2.113 336 F HA -0.024 4.483 4.527 -0.032 0.000 0.297 336 F C 2.344 178.085 175.800 -0.098 0.000 1.103 336 F CA 1.657 59.626 58.000 -0.052 0.000 1.248 336 F CB -0.525 38.446 39.000 -0.049 0.000 0.999 336 F HN 0.133 nan 8.300 nan 0.000 0.475 337 A N 0.782 123.562 122.820 -0.067 0.000 1.883 337 A HA -0.173 4.127 4.320 -0.034 0.000 0.217 337 A C 2.289 179.530 177.584 -0.571 0.000 1.186 337 A CA 1.933 53.684 52.037 -0.476 0.000 0.624 337 A CB -1.318 17.053 19.000 -1.048 0.000 0.822 337 A HN 0.491 nan 8.150 nan 0.000 0.444 338 L N -0.803 120.197 121.223 -0.372 0.000 2.127 338 L HA -0.218 4.101 4.340 -0.034 0.000 0.211 338 L C 2.417 179.141 176.870 -0.243 0.000 1.089 338 L CA 1.343 56.083 54.840 -0.168 0.000 0.757 338 L CB -0.371 41.675 42.059 -0.022 0.000 0.899 338 L HN 0.247 nan 8.230 nan 0.000 0.434 339 K N -1.050 119.112 120.400 -0.397 0.000 2.076 339 K HA -0.032 4.267 4.320 -0.034 0.000 0.204 339 K C 1.889 178.006 176.600 -0.806 0.000 1.051 339 K CA 1.351 57.261 56.287 -0.628 0.000 0.949 339 K CB -0.474 31.500 32.500 -0.876 0.000 0.726 339 K HN 0.451 nan 8.250 nan 0.000 0.443 340 H N -0.528 118.289 119.070 -0.421 0.000 2.729 340 H HA 0.240 4.776 4.556 -0.034 0.000 0.263 340 H C 0.683 175.794 175.328 -0.361 0.000 0.961 340 H CA 0.415 56.245 56.048 -0.364 0.000 1.217 340 H CB 0.623 30.112 29.762 -0.455 0.000 1.447 340 H HN 0.048 nan 8.280 nan 0.000 0.496 341 L N -1.710 119.286 121.223 -0.377 0.000 2.928 341 L HA 0.406 4.725 4.340 -0.034 0.000 0.318 341 L C -2.469 174.222 176.870 -0.299 0.000 1.305 341 L CA -1.359 53.149 54.840 -0.553 0.000 0.756 341 L CB 1.245 42.463 42.059 -1.401 0.000 1.155 341 L HN -0.276 nan 8.230 nan 0.000 0.561 342 P HA -0.060 nan 4.420 nan 0.000 0.221 342 P C 0.979 178.444 177.300 0.275 0.000 1.145 342 P CA 1.092 64.266 63.100 0.125 0.000 0.795 342 P CB 0.290 32.035 31.700 0.074 0.000 0.775 343 S N -1.170 114.618 115.700 0.148 0.000 2.572 343 S HA 0.064 4.513 4.470 -0.034 0.000 0.228 343 S C 0.362 175.058 174.600 0.161 0.000 0.963 343 S CA -0.372 57.914 58.200 0.144 0.000 0.939 343 S CB -0.697 62.559 63.200 0.092 0.000 0.804 343 S HN 0.212 nan 8.310 nan 0.000 0.480 344 D N 2.326 122.849 120.400 0.205 0.000 2.390 344 D HA 0.131 4.750 4.640 -0.034 0.000 0.249 344 D C -1.537 174.886 176.300 0.206 0.000 1.144 344 D CA -1.749 52.381 54.000 0.217 0.000 0.880 344 D CB 1.135 42.062 40.800 0.212 0.000 1.182 344 D HN -0.036 nan 8.370 nan 0.000 0.451 345 P HA -0.116 nan 4.420 nan 0.000 0.219 345 P C 1.326 178.677 177.300 0.085 0.000 1.150 345 P CA 0.906 64.059 63.100 0.088 0.000 0.814 345 P CB 0.055 31.793 31.700 0.063 0.000 0.787 346 M N -1.909 117.770 119.600 0.131 0.000 2.200 346 M HA -0.080 4.379 4.480 -0.034 0.000 0.265 346 M C 1.941 178.335 176.300 0.157 0.000 1.066 346 M CA 1.500 56.877 55.300 0.128 0.000 1.127 346 M CB -0.547 32.142 32.600 0.148 0.000 1.379 346 M HN -0.235 nan 8.290 nan 0.000 0.420 347 F N 1.289 121.269 119.950 0.049 0.000 2.095 347 F HA -0.205 4.301 4.527 -0.035 0.000 0.298 347 F C 1.807 177.634 175.800 0.046 0.000 1.104 347 F CA 1.879 59.900 58.000 0.035 0.000 1.232 347 F CB -0.642 38.381 39.000 0.037 0.000 0.987 347 F HN 0.048 nan 8.300 nan 0.000 0.475 348 K N -0.098 120.176 120.400 -0.210 0.000 2.103 348 K HA -0.192 4.108 4.320 -0.034 0.000 0.207 348 K C 1.970 178.464 176.600 -0.176 0.000 1.048 348 K CA 1.608 57.710 56.287 -0.308 0.000 0.930 348 K CB -0.595 31.831 32.500 -0.123 0.000 0.716 348 K HN 0.308 nan 8.250 nan 0.000 0.444 349 L N 0.605 121.788 121.223 -0.066 0.000 2.027 349 L HA -0.122 4.198 4.340 -0.034 0.000 0.206 349 L C 1.939 178.826 176.870 0.028 0.000 1.074 349 L CA 1.477 56.309 54.840 -0.012 0.000 0.745 349 L CB -0.364 41.702 42.059 0.011 0.000 0.898 349 L HN -0.086 nan 8.230 nan 0.000 0.433 350 V N 0.259 120.190 119.914 0.027 0.000 2.332 350 V HA -0.307 3.792 4.120 -0.034 0.000 0.248 350 V C 2.813 178.971 176.094 0.107 0.000 1.055 350 V CA 1.651 63.998 62.300 0.078 0.000 1.038 350 V CB -1.334 30.476 31.823 -0.021 0.000 0.651 350 V HN 0.617 nan 8.190 nan 0.000 0.450 351 A N -0.983 121.799 122.820 -0.064 0.000 1.933 351 A HA -0.296 4.004 4.320 -0.034 0.000 0.218 351 A C 2.245 179.898 177.584 0.114 0.000 1.175 351 A CA 2.032 54.069 52.037 0.000 0.000 0.628 351 A CB -0.487 18.317 19.000 -0.325 0.000 0.814 351 A HN 0.608 nan 8.150 nan 0.000 0.444 352 Q N -0.476 119.351 119.800 0.046 0.000 2.119 352 Q HA -0.050 4.269 4.340 -0.034 0.000 0.201 352 Q C 1.841 177.920 176.000 0.132 0.000 0.972 352 Q CA 1.123 56.967 55.803 0.068 0.000 0.847 352 Q CB -0.203 28.549 28.738 0.023 0.000 0.903 352 Q HN 0.672 nan 8.270 nan 0.000 0.433 353 L N -0.110 121.222 121.223 0.182 0.000 2.265 353 L HA -0.174 4.146 4.340 -0.034 0.000 0.215 353 L C 2.223 179.277 176.870 0.307 0.000 1.117 353 L CA 0.678 55.650 54.840 0.220 0.000 0.782 353 L CB -0.476 41.755 42.059 0.288 0.000 0.914 353 L HN 0.340 nan 8.230 nan 0.000 0.441 354 Y N 1.335 121.778 120.300 0.238 0.000 2.274 354 Y HA -0.211 4.319 4.550 -0.033 0.000 0.290 354 Y C 2.210 178.234 175.900 0.206 0.000 1.145 354 Y CA 1.251 59.524 58.100 0.289 0.000 1.203 354 Y CB -0.196 38.468 38.460 0.340 0.000 0.984 354 Y HN 0.095 nan 8.280 nan 0.000 0.533 355 K N -0.729 119.740 120.400 0.116 0.000 2.418 355 K HA 0.075 4.374 4.320 -0.034 0.000 0.195 355 K C 1.542 178.144 176.600 0.004 0.000 1.035 355 K CA 1.071 57.354 56.287 -0.007 0.000 1.003 355 K CB 0.307 32.816 32.500 0.016 0.000 0.793 355 K HN 0.353 nan 8.250 nan 0.000 0.494 356 I N -1.161 119.425 120.570 0.027 0.000 3.673 356 I HA -0.099 4.051 4.170 -0.034 0.000 0.281 356 I C 1.864 177.925 176.117 -0.094 0.000 1.182 356 I CA 0.154 61.444 61.300 -0.016 0.000 1.391 356 I CB -0.005 38.004 38.000 0.014 0.000 1.383 356 I HN -0.213 nan 8.210 nan 0.000 0.456 357 V N 2.573 122.395 119.914 -0.153 0.000 2.282 357 V HA -0.187 3.913 4.120 -0.034 0.000 0.249 357 V C -0.410 175.455 176.094 -0.381 0.000 1.057 357 V CA 2.430 64.496 62.300 -0.391 0.000 1.032 357 V CB -2.025 29.261 31.823 -0.893 0.000 0.645 357 V HN 0.272 nan 8.190 nan 0.000 0.447 358 P HA -0.132 nan 4.420 nan 0.000 0.215 358 P C 1.191 178.300 177.300 -0.318 0.000 1.153 358 P CA 1.742 64.650 63.100 -0.321 0.000 0.853 358 P CB -0.225 31.255 31.700 -0.367 0.000 0.788 359 N N -0.951 117.620 118.700 -0.214 0.000 2.120 359 N HA -0.110 4.609 4.740 -0.034 0.000 0.188 359 N C 1.604 177.033 175.510 -0.134 0.000 1.024 359 N CA 0.961 53.925 53.050 -0.144 0.000 0.852 359 N CB -0.875 37.569 38.487 -0.071 0.000 1.003 359 N HN -0.092 nan 8.380 nan 0.000 0.424 360 V N 1.382 121.183 119.914 -0.188 0.000 2.295 360 V HA -0.184 3.915 4.120 -0.034 0.000 0.246 360 V C 2.153 178.049 176.094 -0.330 0.000 1.049 360 V CA 1.396 63.534 62.300 -0.271 0.000 1.024 360 V CB -0.612 30.933 31.823 -0.463 0.000 0.648 360 V HN 0.323 nan 8.190 nan 0.000 0.447 361 L N -0.935 120.084 121.223 -0.340 0.000 2.079 361 L HA -0.211 4.108 4.340 -0.034 0.000 0.210 361 L C 2.410 179.165 176.870 -0.191 0.000 1.081 361 L CA 1.453 56.120 54.840 -0.289 0.000 0.752 361 L CB -0.487 41.404 42.059 -0.279 0.000 0.896 361 L HN 0.319 nan 8.230 nan 0.000 0.433 362 L N -0.211 120.901 121.223 -0.185 0.000 2.056 362 L HA -0.215 4.104 4.340 -0.034 0.000 0.207 362 L C 2.735 179.580 176.870 -0.042 0.000 1.078 362 L CA 1.404 56.168 54.840 -0.127 0.000 0.749 362 L CB -0.370 41.605 42.059 -0.140 0.000 0.901 362 L HN 0.352 nan 8.230 nan 0.000 0.433 363 E N -0.140 120.059 120.200 -0.002 0.000 2.077 363 E HA -0.330 3.999 4.350 -0.034 0.000 0.193 363 E C 2.108 178.817 176.600 0.181 0.000 0.989 363 E CA 1.499 57.967 56.400 0.113 0.000 0.800 363 E CB -0.198 29.620 29.700 0.197 0.000 0.746 363 E HN 0.521 nan 8.360 nan 0.000 0.452 364 Q N 0.053 119.948 119.800 0.158 0.000 2.170 364 Q HA -0.107 4.212 4.340 -0.034 0.000 0.203 364 Q C 1.214 177.271 176.000 0.094 0.000 0.976 364 Q CA 1.483 57.414 55.803 0.212 0.000 0.858 364 Q CB -0.194 28.555 28.738 0.017 0.000 0.907 364 Q HN 0.563 nan 8.270 nan 0.000 0.433 365 G N 0.429 109.243 108.800 0.024 0.000 2.143 365 G HA2 -0.309 3.630 3.960 -0.034 0.000 0.248 365 G HA3 -0.309 3.630 3.960 -0.034 0.000 0.248 365 G C 0.677 175.576 174.900 -0.002 0.000 0.991 365 G CA 0.775 45.880 45.100 0.009 0.000 0.689 365 G HN 0.385 nan 8.290 nan 0.000 0.522 366 K N -0.269 120.123 120.400 -0.014 0.000 2.262 366 K HA 0.527 4.827 4.320 -0.034 0.000 0.200 366 K C 1.718 178.303 176.600 -0.026 0.000 1.058 366 K CA 0.556 56.834 56.287 -0.015 0.000 0.974 366 K CB 0.263 32.756 32.500 -0.012 0.000 0.910 366 K HN 0.556 nan 8.250 nan 0.000 0.484 367 A N 2.117 124.909 122.820 -0.048 0.000 2.477 367 A HA 0.025 4.324 4.320 -0.034 0.000 0.246 367 A C 0.648 178.212 177.584 -0.033 0.000 1.078 367 A CA 0.157 52.168 52.037 -0.044 0.000 0.770 367 A CB 0.357 19.317 19.000 -0.067 0.000 1.011 367 A HN 0.165 nan 8.150 nan 0.000 0.494 368 K N 1.030 121.426 120.400 -0.007 0.000 2.167 368 K HA -0.061 4.238 4.320 -0.034 0.000 0.203 368 K C 0.175 176.789 176.600 0.022 0.000 1.052 368 K CA 0.829 57.122 56.287 0.011 0.000 0.956 368 K CB 0.003 32.521 32.500 0.029 0.000 0.735 368 K HN 0.703 nan 8.250 nan 0.000 0.451 369 N N 1.441 120.161 118.700 0.033 0.000 2.518 369 N HA 0.102 4.822 4.740 -0.034 0.000 0.254 369 N C -2.298 173.187 175.510 -0.042 0.000 0.979 369 N CA -2.158 50.936 53.050 0.074 0.000 0.930 369 N CB 1.561 40.156 38.487 0.180 0.000 1.152 369 N HN -0.183 nan 8.380 nan 0.000 0.505 370 P HA 0.120 nan 4.420 nan 0.000 0.255 370 P C -0.448 176.681 177.300 -0.285 0.000 1.248 370 P CA 0.047 62.916 63.100 -0.384 0.000 0.807 370 P CB -0.036 31.287 31.700 -0.629 0.000 1.150 371 W N 2.237 123.622 121.300 0.142 0.000 2.253 371 W HA 0.352 4.990 4.660 -0.036 0.000 0.348 371 W C -1.902 174.552 176.519 -0.108 0.000 1.229 371 W CA -2.561 54.847 57.345 0.105 0.000 1.335 371 W CB -0.384 29.099 29.460 0.037 0.000 1.165 371 W HN -0.170 nan 8.180 nan 0.000 0.631 372 P HA 0.140 nan 4.420 nan 0.000 0.279 372 P C -1.010 176.018 177.300 -0.453 0.000 1.252 372 P CA -0.461 62.105 63.100 -0.890 0.000 0.811 372 P CB 0.921 31.652 31.700 -1.616 0.000 1.035 373 N N -0.964 117.538 118.700 -0.330 0.000 2.531 373 N HA 0.186 4.905 4.740 -0.034 0.000 0.290 373 N C 0.878 176.384 175.510 -0.006 0.000 1.257 373 N CA -1.012 51.989 53.050 -0.082 0.000 0.863 373 N CB -0.105 38.434 38.487 0.088 0.000 1.320 373 N HN 0.033 nan 8.380 nan 0.000 0.538 374 V N -0.027 119.886 119.914 -0.002 0.000 2.370 374 V HA -0.299 3.801 4.120 -0.034 0.000 0.252 374 V C 0.861 176.999 176.094 0.074 0.000 1.068 374 V CA 2.352 64.633 62.300 -0.031 0.000 1.061 374 V CB -0.753 30.910 31.823 -0.267 0.000 0.656 374 V HN 0.677 nan 8.190 nan 0.000 0.455 375 D N 0.101 120.572 120.400 0.118 0.000 2.264 375 D HA -0.059 4.561 4.640 -0.034 0.000 0.208 375 D C 2.072 178.483 176.300 0.185 0.000 0.966 375 D CA 1.327 55.436 54.000 0.181 0.000 0.864 375 D CB -0.128 40.804 40.800 0.219 0.000 0.933 375 D HN 0.614 nan 8.370 nan 0.000 0.499 376 A N -0.096 122.816 122.820 0.153 0.000 2.119 376 A HA -0.155 4.144 4.320 -0.034 0.000 0.217 376 A C 1.829 179.562 177.584 0.248 0.000 1.153 376 A CA 1.060 53.205 52.037 0.179 0.000 0.692 376 A CB -0.272 18.727 19.000 -0.001 0.000 0.799 376 A HN 0.216 nan 8.150 nan 0.000 0.458 377 H N -0.907 118.276 119.070 0.188 0.000 2.986 377 H HA 0.108 4.643 4.556 -0.035 0.000 0.267 377 H C 2.185 177.535 175.328 0.037 0.000 1.072 377 H CA 0.993 57.073 56.048 0.052 0.000 1.202 377 H CB 0.465 30.067 29.762 -0.267 0.000 1.535 377 H HN 0.620 nan 8.280 nan 0.000 0.522 378 S N -0.765 115.062 115.700 0.211 0.000 2.345 378 S HA -0.069 4.380 4.470 -0.034 0.000 0.220 378 S C 2.371 177.044 174.600 0.122 0.000 1.031 378 S CA 1.132 59.431 58.200 0.165 0.000 0.996 378 S CB -0.889 62.401 63.200 0.150 0.000 0.882 378 S HN 0.330 nan 8.310 nan 0.000 0.445 379 G N 0.932 109.809 108.800 0.129 0.000 2.432 379 G HA2 -0.088 3.851 3.960 -0.034 0.000 0.219 379 G HA3 -0.088 3.851 3.960 -0.034 0.000 0.219 379 G C 1.449 176.429 174.900 0.134 0.000 1.135 379 G CA 0.790 45.915 45.100 0.042 0.000 0.767 379 G HN 0.448 nan 8.290 nan 0.000 0.550 380 V N 0.856 120.881 119.914 0.185 0.000 2.407 380 V HA -0.131 3.969 4.120 -0.034 0.000 0.248 380 V C 2.897 179.104 176.094 0.190 0.000 1.055 380 V CA 1.602 64.019 62.300 0.195 0.000 1.049 380 V CB -0.224 31.702 31.823 0.172 0.000 0.662 380 V HN 0.415 nan 8.190 nan 0.000 0.455 381 L N -1.187 120.139 121.223 0.172 0.000 2.056 381 L HA -0.143 4.177 4.340 -0.034 0.000 0.207 381 L C 2.362 179.390 176.870 0.263 0.000 1.078 381 L CA 1.331 56.286 54.840 0.191 0.000 0.749 381 L CB -0.683 41.439 42.059 0.105 0.000 0.901 381 L HN 0.266 nan 8.230 nan 0.000 0.433 382 L N -0.118 121.168 121.223 0.105 0.000 2.017 382 L HA -0.220 4.099 4.340 -0.034 0.000 0.208 382 L C 2.920 179.866 176.870 0.128 0.000 1.073 382 L CA 1.290 56.160 54.840 0.050 0.000 0.745 382 L CB -0.790 41.023 42.059 -0.410 0.000 0.894 382 L HN 0.411 nan 8.230 nan 0.000 0.432 383 Q N 0.314 120.210 119.800 0.161 0.000 2.112 383 Q HA -0.320 4.000 4.340 -0.034 0.000 0.206 383 Q C 2.234 178.303 176.000 0.115 0.000 0.987 383 Q CA 2.208 58.123 55.803 0.188 0.000 0.858 383 Q CB -0.793 28.078 28.738 0.223 0.000 0.905 383 Q HN 0.566 nan 8.270 nan 0.000 0.420 384 Y N 0.472 120.761 120.300 -0.019 0.000 2.193 384 Y HA -0.259 4.270 4.550 -0.035 0.000 0.285 384 Y C 1.333 177.044 175.900 -0.316 0.000 1.166 384 Y CA 1.948 59.937 58.100 -0.184 0.000 1.181 384 Y CB -0.484 37.792 38.460 -0.307 0.000 0.976 384 Y HN 0.164 nan 8.280 nan 0.000 0.520 385 Y N -0.426 119.859 120.300 -0.026 0.000 2.490 385 Y HA 0.252 4.781 4.550 -0.035 0.000 0.281 385 Y C 1.926 177.680 175.900 -0.244 0.000 1.174 385 Y CA 0.552 58.541 58.100 -0.186 0.000 1.295 385 Y CB 0.146 38.514 38.460 -0.153 0.000 1.062 385 Y HN 0.250 nan 8.280 nan 0.000 0.522 386 G N -0.015 108.748 108.800 -0.062 0.000 2.201 386 G HA2 -0.290 3.650 3.960 -0.034 0.000 0.212 386 G HA3 -0.290 3.650 3.960 -0.034 0.000 0.212 386 G C 0.437 175.386 174.900 0.081 0.000 0.994 386 G CA -0.034 45.074 45.100 0.013 0.000 0.644 386 G HN 0.278 nan 8.290 nan 0.000 0.508 387 M N 3.361 122.960 119.600 -0.002 0.000 2.664 387 M HA 0.431 4.890 4.480 -0.034 0.000 0.332 387 M C 1.585 178.022 176.300 0.230 0.000 1.354 387 M CA 0.692 56.043 55.300 0.085 0.000 1.399 387 M CB 0.099 32.617 32.600 -0.137 0.000 1.224 387 M HN 0.303 nan 8.290 nan 0.000 0.479 388 T N -0.963 113.676 114.554 0.142 0.000 3.107 388 T HA 0.196 4.526 4.350 -0.034 0.000 0.249 388 T C 0.137 174.823 174.700 -0.023 0.000 1.096 388 T CA -0.075 62.090 62.100 0.108 0.000 1.012 388 T CB -0.216 68.670 68.868 0.030 0.000 0.977 388 T HN 0.598 nan 8.240 nan 0.000 0.527 389 E N 3.273 123.411 120.200 -0.104 0.000 1.791 389 E HA 0.156 4.485 4.350 -0.034 0.000 0.263 389 E C 1.577 177.950 176.600 -0.379 0.000 1.213 389 E CA -0.292 55.903 56.400 -0.341 0.000 0.991 389 E CB 0.472 29.660 29.700 -0.853 0.000 1.068 389 E HN 0.446 nan 8.360 nan 0.000 0.417 390 M N 1.245 120.518 119.600 -0.545 0.000 2.358 390 M HA -0.154 4.306 4.480 -0.034 0.000 0.264 390 M C 0.175 176.196 176.300 -0.465 0.000 1.064 390 M CA 1.717 56.443 55.300 -0.957 0.000 1.093 390 M CB -0.329 31.892 32.600 -0.632 0.000 1.401 390 M HN 0.292 nan 8.290 nan 0.000 0.440 391 N N -0.531 118.068 118.700 -0.168 0.000 2.521 391 N HA -0.090 4.629 4.740 -0.034 0.000 0.188 391 N C 0.935 176.463 175.510 0.030 0.000 1.146 391 N CA 0.470 53.494 53.050 -0.043 0.000 0.893 391 N CB -0.042 38.384 38.487 -0.101 0.000 0.975 391 N HN 0.471 nan 8.380 nan 0.000 0.451 392 Y N -0.240 120.060 120.300 -0.000 0.000 2.458 392 Y HA 0.078 4.611 4.550 -0.029 0.000 0.254 392 Y C 1.152 177.248 175.900 0.327 0.000 1.120 392 Y CA -0.011 58.209 58.100 0.201 0.000 1.282 392 Y CB 0.079 38.753 38.460 0.358 0.000 1.109 392 Y HN -0.004 nan 8.280 nan 0.000 0.526 393 Y N 0.186 120.573 120.300 0.146 0.000 2.193 393 Y HA -0.236 4.292 4.550 -0.037 0.000 0.285 393 Y C 2.461 178.404 175.900 0.071 0.000 1.166 393 Y CA 1.415 59.575 58.100 0.100 0.000 1.181 393 Y CB -1.610 36.948 38.460 0.163 0.000 0.976 393 Y HN 0.097 nan 8.280 nan 0.000 0.520 394 T N -0.549 114.154 114.554 0.248 0.000 2.915 394 T HA -0.098 4.232 4.350 -0.034 0.000 0.269 394 T C 2.259 177.015 174.700 0.094 0.000 1.071 394 T CA 1.077 63.293 62.100 0.193 0.000 1.132 394 T CB -0.590 68.357 68.868 0.131 0.000 0.878 394 T HN 0.140 nan 8.240 nan 0.000 0.479 395 V N 1.608 121.476 119.914 -0.077 0.000 2.343 395 V HA -0.124 3.976 4.120 -0.034 0.000 0.247 395 V C 2.441 178.509 176.094 -0.043 0.000 1.051 395 V CA 1.413 63.613 62.300 -0.168 0.000 1.036 395 V CB -0.660 30.813 31.823 -0.584 0.000 0.654 395 V HN 0.477 nan 8.190 nan 0.000 0.451 396 L N -1.435 119.755 121.223 -0.055 0.000 2.046 396 L HA -0.183 4.137 4.340 -0.034 0.000 0.208 396 L C 2.417 179.423 176.870 0.227 0.000 1.077 396 L CA 1.576 56.424 54.840 0.013 0.000 0.747 396 L CB -0.678 41.168 42.059 -0.355 0.000 0.896 396 L HN 0.306 nan 8.230 nan 0.000 0.432 397 F N 1.220 121.227 119.950 0.096 0.000 2.134 397 F HA -0.080 4.437 4.527 -0.018 0.000 0.299 397 F C 2.243 178.120 175.800 0.127 0.000 1.097 397 F CA 1.152 59.206 58.000 0.091 0.000 1.264 397 F CB -0.922 38.096 39.000 0.031 0.000 1.001 397 F HN -0.026 nan 8.300 nan 0.000 0.479 398 G N -0.237 108.753 108.800 0.316 0.000 2.418 398 G HA2 -0.201 3.738 3.960 -0.034 0.000 0.217 398 G HA3 -0.201 3.738 3.960 -0.034 0.000 0.217 398 G C 1.903 177.044 174.900 0.402 0.000 1.158 398 G CA 1.152 46.404 45.100 0.254 0.000 0.771 398 G HN 0.299 nan 8.290 nan 0.000 0.545 399 V N 0.822 120.905 119.914 0.282 0.000 2.332 399 V HA -0.211 3.888 4.120 -0.034 0.000 0.248 399 V C 3.056 179.322 176.094 0.288 0.000 1.055 399 V CA 2.355 64.772 62.300 0.195 0.000 1.038 399 V CB -0.455 31.365 31.823 -0.006 0.000 0.651 399 V HN 0.500 nan 8.190 nan 0.000 0.450 400 S N -0.302 115.604 115.700 0.343 0.000 2.368 400 S HA -0.229 4.220 4.470 -0.034 0.000 0.224 400 S C 2.154 176.973 174.600 0.365 0.000 1.029 400 S CA 1.643 60.068 58.200 0.373 0.000 0.988 400 S CB -0.308 63.118 63.200 0.378 0.000 0.838 400 S HN 0.476 nan 8.310 nan 0.000 0.462 401 R N 1.464 122.231 120.500 0.445 0.000 2.193 401 R HA 0.174 4.493 4.340 -0.034 0.000 0.229 401 R C 2.045 178.599 176.300 0.424 0.000 1.110 401 R CA 1.398 57.770 56.100 0.454 0.000 0.988 401 R CB -1.071 29.501 30.300 0.454 0.000 0.871 401 R HN 0.436 nan 8.270 nan 0.000 0.458 402 A N 0.501 123.528 122.820 0.345 0.000 1.940 402 A HA -0.132 4.168 4.320 -0.034 0.000 0.219 402 A C 2.108 179.696 177.584 0.008 0.000 1.176 402 A CA 1.526 53.551 52.037 -0.019 0.000 0.631 402 A CB -0.572 18.152 19.000 -0.460 0.000 0.814 402 A HN 0.364 nan 8.150 nan 0.000 0.446 403 L N -0.880 120.383 121.223 0.067 0.000 2.012 403 L HA -0.177 4.142 4.340 -0.034 0.000 0.210 403 L C 2.824 179.877 176.870 0.305 0.000 1.073 403 L CA 1.398 56.337 54.840 0.164 0.000 0.748 403 L CB -1.013 41.157 42.059 0.184 0.000 0.891 403 L HN 0.494 nan 8.230 nan 0.000 0.431 404 G N 0.038 109.015 108.800 0.294 0.000 2.404 404 G HA2 -0.164 3.776 3.960 -0.034 0.000 0.214 404 G HA3 -0.164 3.776 3.960 -0.034 0.000 0.214 404 G C 1.652 176.760 174.900 0.346 0.000 1.189 404 G CA 0.977 46.275 45.100 0.329 0.000 0.789 404 G HN 0.311 nan 8.290 nan 0.000 0.533 405 V N -0.502 119.635 119.914 0.372 0.000 2.515 405 V HA 0.009 4.109 4.120 -0.034 0.000 0.250 405 V C 2.670 178.924 176.094 0.266 0.000 1.058 405 V CA 1.455 63.986 62.300 0.386 0.000 1.064 405 V CB -0.555 31.519 31.823 0.417 0.000 0.675 405 V HN 0.296 nan 8.190 nan 0.000 0.461 406 L N 0.541 121.882 121.223 0.197 0.000 2.156 406 L HA 0.068 4.387 4.340 -0.034 0.000 0.208 406 L C 3.014 179.988 176.870 0.173 0.000 1.095 406 L CA 1.310 56.222 54.840 0.120 0.000 0.770 406 L CB -0.822 41.226 42.059 -0.019 0.000 0.914 406 L HN 0.417 nan 8.230 nan 0.000 0.439 407 A N -0.125 122.831 122.820 0.228 0.000 1.902 407 A HA -0.269 4.030 4.320 -0.034 0.000 0.217 407 A C 2.222 179.886 177.584 0.133 0.000 1.181 407 A CA 1.851 53.966 52.037 0.129 0.000 0.623 407 A CB -0.456 18.535 19.000 -0.014 0.000 0.818 407 A HN 0.391 nan 8.150 nan 0.000 0.443 408 Q N -0.687 119.159 119.800 0.077 0.000 2.123 408 Q HA -0.074 4.246 4.340 -0.034 0.000 0.199 408 Q C 1.781 177.831 176.000 0.082 0.000 0.966 408 Q CA 1.450 57.243 55.803 -0.017 0.000 0.845 408 Q CB -0.526 27.953 28.738 -0.431 0.000 0.907 408 Q HN 0.450 nan 8.270 nan 0.000 0.439 409 L N 0.072 121.360 121.223 0.109 0.000 2.043 409 L HA -0.149 4.170 4.340 -0.034 0.000 0.212 409 L C 1.996 178.885 176.870 0.032 0.000 1.075 409 L CA 1.700 56.587 54.840 0.079 0.000 0.752 409 L CB -0.525 41.574 42.059 0.066 0.000 0.891 409 L HN 0.392 nan 8.230 nan 0.000 0.432 410 I N -2.134 118.456 120.570 0.032 0.000 2.163 410 I HA -0.350 3.800 4.170 -0.034 0.000 0.243 410 I C 2.183 178.212 176.117 -0.147 0.000 1.085 410 I CA 1.912 63.200 61.300 -0.020 0.000 1.347 410 I CB -0.488 37.488 38.000 -0.041 0.000 1.044 410 I HN 0.338 nan 8.210 nan 0.000 0.408 411 W N 0.756 121.980 121.300 -0.126 0.000 2.363 411 W HA -0.176 4.461 4.660 -0.039 0.000 0.296 411 W C 2.911 179.207 176.519 -0.372 0.000 1.212 411 W CA 1.124 58.322 57.345 -0.245 0.000 1.260 411 W CB -0.494 28.814 29.460 -0.253 0.000 1.131 411 W HN -0.018 nan 8.180 nan 0.000 0.530 412 S N 0.096 115.721 115.700 -0.125 0.000 2.359 412 S HA -0.182 4.267 4.470 -0.034 0.000 0.224 412 S C 1.858 176.310 174.600 -0.246 0.000 1.035 412 S CA 1.177 59.156 58.200 -0.369 0.000 1.018 412 S CB -0.295 62.874 63.200 -0.053 0.000 0.876 412 S HN 0.201 nan 8.310 nan 0.000 0.448 413 R N 1.398 121.872 120.500 -0.043 0.000 2.090 413 R HA 0.180 4.500 4.340 -0.034 0.000 0.228 413 R C 2.521 178.894 176.300 0.122 0.000 1.110 413 R CA 1.139 57.307 56.100 0.114 0.000 0.973 413 R CB -1.162 29.257 30.300 0.198 0.000 0.869 413 R HN 0.442 nan 8.270 nan 0.000 0.440 414 A N 1.474 124.299 122.820 0.008 0.000 1.940 414 A HA -0.095 4.204 4.320 -0.034 0.000 0.219 414 A C 2.208 179.754 177.584 -0.064 0.000 1.176 414 A CA 1.176 53.146 52.037 -0.112 0.000 0.631 414 A CB -0.525 18.132 19.000 -0.572 0.000 0.814 414 A HN 0.202 nan 8.150 nan 0.000 0.446 415 L N -1.118 120.041 121.223 -0.106 0.000 2.554 415 L HA 0.168 4.488 4.340 -0.034 0.000 0.226 415 L C 1.544 178.455 176.870 0.067 0.000 1.137 415 L CA 0.425 55.226 54.840 -0.064 0.000 0.863 415 L CB -0.447 41.480 42.059 -0.219 0.000 0.985 415 L HN 0.580 nan 8.230 nan 0.000 0.451 416 G N 0.059 108.905 108.800 0.076 0.000 2.246 416 G HA2 -0.279 3.661 3.960 -0.034 0.000 0.273 416 G HA3 -0.279 3.661 3.960 -0.034 0.000 0.273 416 G C 0.050 175.150 174.900 0.334 0.000 1.055 416 G CA -0.481 44.734 45.100 0.193 0.000 0.851 416 G HN 0.063 nan 8.290 nan 0.000 0.500 417 F N 0.922 120.949 119.950 0.129 0.000 2.572 417 F HA 0.340 4.843 4.527 -0.041 0.000 0.370 417 F C -0.266 175.590 175.800 0.093 0.000 1.103 417 F CA -1.970 56.095 58.000 0.109 0.000 1.286 417 F CB 0.202 39.262 39.000 0.101 0.000 1.105 417 F HN 0.124 nan 8.300 nan 0.000 0.583 418 P HA 0.246 nan 4.420 nan 0.000 0.306 418 P C -0.724 176.651 177.300 0.125 0.000 1.309 418 P CA -0.728 62.473 63.100 0.167 0.000 0.759 418 P CB 0.916 32.688 31.700 0.121 0.000 1.314 419 L N 0.295 121.577 121.223 0.100 0.000 2.559 419 L HA 0.001 4.320 4.340 -0.034 0.000 0.282 419 L C 0.625 177.538 176.870 0.072 0.000 1.232 419 L CA 0.495 55.380 54.840 0.074 0.000 0.885 419 L CB -0.523 41.575 42.059 0.065 0.000 1.131 419 L HN 0.375 nan 8.230 nan 0.000 0.498 420 E N 5.694 125.940 120.200 0.076 0.000 2.152 420 E HA 0.246 4.575 4.350 -0.034 0.000 0.285 420 E C -0.703 175.943 176.600 0.077 0.000 1.043 420 E CA -0.576 55.885 56.400 0.102 0.000 0.839 420 E CB 0.422 30.225 29.700 0.172 0.000 1.069 420 E HN 0.415 nan 8.360 nan 0.000 0.399 421 R N 5.588 126.125 120.500 0.063 0.000 3.107 421 R HA 0.254 4.574 4.340 -0.034 0.000 0.251 421 R C -2.674 173.647 176.300 0.035 0.000 1.818 421 R CA -1.281 54.846 56.100 0.045 0.000 1.228 421 R CB 0.523 30.846 30.300 0.038 0.000 1.459 421 R HN 0.598 nan 8.270 nan 0.000 0.520 422 P HA 0.374 nan 4.420 nan 0.000 0.277 422 P C -0.787 176.520 177.300 0.010 0.000 1.271 422 P CA -0.676 62.438 63.100 0.023 0.000 0.795 422 P CB 1.036 32.752 31.700 0.027 0.000 1.101 423 K N 0.408 120.809 120.400 0.001 0.000 2.143 423 K HA 0.445 4.744 4.320 -0.034 0.000 0.272 423 K C -0.080 176.509 176.600 -0.017 0.000 1.001 423 K CA -0.371 55.913 56.287 -0.006 0.000 0.915 423 K CB 0.537 33.032 32.500 -0.008 0.000 1.047 423 K HN 0.600 nan 8.250 nan 0.000 0.458 424 S N 3.014 118.701 115.700 -0.021 0.000 2.718 424 S HA 0.782 5.232 4.470 -0.034 0.000 0.300 424 S C -0.494 174.081 174.600 -0.041 0.000 1.117 424 S CA -0.897 57.281 58.200 -0.037 0.000 1.002 424 S CB 1.175 64.354 63.200 -0.036 0.000 1.092 424 S HN 0.603 nan 8.310 nan 0.000 0.542 425 M N 1.681 121.243 119.600 -0.062 0.000 2.531 425 M HA 0.522 4.982 4.480 -0.034 0.000 0.286 425 M C -0.662 175.597 176.300 -0.069 0.000 1.232 425 M CA -0.143 55.120 55.300 -0.061 0.000 0.877 425 M CB 2.547 35.099 32.600 -0.079 0.000 1.726 425 M HN 1.022 nan 8.290 nan 0.000 0.463 426 S N 0.147 115.823 115.700 -0.041 0.000 2.687 426 S HA 0.470 4.919 4.470 -0.034 0.000 0.283 426 S C 0.574 175.167 174.600 -0.011 0.000 1.170 426 S CA -0.367 57.819 58.200 -0.025 0.000 1.008 426 S CB 1.247 64.445 63.200 -0.003 0.000 1.026 426 S HN 0.749 nan 8.310 nan 0.000 0.541 427 T N 1.553 116.127 114.554 0.034 0.000 2.746 427 T HA -0.061 4.268 4.350 -0.034 0.000 0.267 427 T C 2.153 176.899 174.700 0.076 0.000 1.039 427 T CA 1.707 63.872 62.100 0.109 0.000 1.142 427 T CB -0.926 68.043 68.868 0.169 0.000 0.866 427 T HN 0.805 nan 8.240 nan 0.000 0.444 428 A N 1.288 124.137 122.820 0.048 0.000 1.883 428 A HA 0.062 4.362 4.320 -0.034 0.000 0.217 428 A C 2.616 180.215 177.584 0.025 0.000 1.186 428 A CA 2.003 54.061 52.037 0.034 0.000 0.624 428 A CB -1.379 17.635 19.000 0.024 0.000 0.822 428 A HN 0.518 nan 8.150 nan 0.000 0.444 429 G N -0.541 108.269 108.800 0.016 0.000 2.418 429 G HA2 -0.115 3.824 3.960 -0.034 0.000 0.217 429 G HA3 -0.115 3.824 3.960 -0.034 0.000 0.217 429 G C 1.453 176.360 174.900 0.012 0.000 1.158 429 G CA 1.151 46.256 45.100 0.009 0.000 0.771 429 G HN 0.429 nan 8.290 nan 0.000 0.545 430 L N 0.794 122.026 121.223 0.014 0.000 2.083 430 L HA 0.049 4.369 4.340 -0.034 0.000 0.209 430 L C 2.617 179.512 176.870 0.042 0.000 1.083 430 L CA 1.758 56.611 54.840 0.022 0.000 0.752 430 L CB -0.664 41.407 42.059 0.020 0.000 0.899 430 L HN 0.365 nan 8.230 nan 0.000 0.433 431 E N -0.455 119.775 120.200 0.051 0.000 2.051 431 E HA -0.311 4.018 4.350 -0.034 0.000 0.192 431 E C 2.078 178.696 176.600 0.030 0.000 0.991 431 E CA 1.576 58.003 56.400 0.046 0.000 0.799 431 E CB -0.174 29.552 29.700 0.043 0.000 0.748 431 E HN 0.504 nan 8.360 nan 0.000 0.449 432 K N 1.224 121.638 120.400 0.023 0.000 2.063 432 K HA -0.201 4.099 4.320 -0.034 0.000 0.208 432 K C 2.123 178.731 176.600 0.014 0.000 1.048 432 K CA 1.126 57.423 56.287 0.016 0.000 0.928 432 K CB -0.296 32.212 32.500 0.013 0.000 0.713 432 K HN 0.035 nan 8.250 nan 0.000 0.442 433 L N 0.830 122.062 121.223 0.014 0.000 2.129 433 L HA -0.153 4.166 4.340 -0.034 0.000 0.212 433 L C 1.680 178.559 176.870 0.014 0.000 1.087 433 L CA 1.855 56.702 54.840 0.012 0.000 0.757 433 L CB -0.285 41.781 42.059 0.010 0.000 0.896 433 L HN 0.316 nan 8.230 nan 0.000 0.434 434 S N -2.256 113.455 115.700 0.019 0.000 2.510 434 S HA 0.532 4.981 4.470 -0.034 0.000 0.230 434 S C 1.242 175.852 174.600 0.016 0.000 1.066 434 S CA 0.395 58.606 58.200 0.019 0.000 0.941 434 S CB 0.830 64.045 63.200 0.026 0.000 0.829 434 S HN 0.646 nan 8.310 nan 0.000 0.530 435 A N -0.426 122.404 122.820 0.017 0.000 3.561 435 A HA 0.455 4.754 4.320 -0.034 0.000 0.210 435 A C 0.803 178.396 177.584 0.015 0.000 1.311 435 A CA 0.508 52.553 52.037 0.014 0.000 1.181 435 A CB -1.017 17.989 19.000 0.011 0.000 0.815 435 A HN 1.660 nan 8.150 nan 0.000 0.393 436 G N -1.890 106.921 108.800 0.019 0.000 2.343 436 G HA2 0.641 4.580 3.960 -0.034 0.000 0.465 436 G HA3 0.641 4.580 3.960 -0.034 0.000 0.465 436 G C 0.309 175.217 174.900 0.014 0.000 1.282 436 G CA 0.850 45.962 45.100 0.020 0.000 0.996 436 G HN 2.558 nan 8.290 nan 0.000 0.521 437 G N 0.000 108.805 108.800 0.009 0.000 5.446 437 G HA2 0.000 3.939 3.960 -0.034 0.000 0.244 437 G HA3 0.000 3.939 3.960 -0.034 0.000 0.244 437 G CA 0.000 45.100 45.100 0.000 0.000 0.502 437 G HN 0.000 nan 8.290 nan 0.000 0.925