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 3k5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXX GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.648 176.600 0.080 0.000 1.382 1 E CA 0.000 56.439 56.400 0.066 0.000 0.976 1 E CB 0.000 29.748 29.700 0.081 0.000 0.812 2 M N 1.135 120.777 119.600 0.069 0.000 2.516 2 M HA 0.140 4.594 4.480 -0.044 0.000 0.259 2 M C 0.571 176.898 176.300 0.046 0.000 1.146 2 M CA 0.393 55.739 55.300 0.077 0.000 1.122 2 M CB 0.914 33.566 32.600 0.088 0.000 1.341 2 M HN -0.180 nan 8.290 nan 0.000 0.478 3 V N 2.750 122.680 119.914 0.027 0.000 2.673 3 V HA -0.095 3.998 4.120 -0.044 0.000 0.303 3 V C 0.143 176.225 176.094 -0.019 0.000 1.046 3 V CA 0.628 62.933 62.300 0.008 0.000 1.126 3 V CB 0.221 32.042 31.823 -0.004 0.000 0.934 3 V HN 0.549 nan 8.190 nan 0.000 0.487 4 D N 2.507 122.896 120.400 -0.018 0.000 3.017 4 D HA -0.154 4.460 4.640 -0.044 0.000 0.220 4 D C 0.763 177.028 176.300 -0.059 0.000 1.141 4 D CA 1.204 55.181 54.000 -0.039 0.000 0.848 4 D CB -1.231 39.535 40.800 -0.056 0.000 1.102 4 D HN 0.922 nan 8.370 nan 0.000 0.427 5 N N 0.289 118.971 118.700 -0.029 0.000 2.322 5 N HA 0.029 4.742 4.740 -0.044 0.000 0.194 5 N C 0.187 175.693 175.510 -0.006 0.000 1.126 5 N CA 0.104 53.147 53.050 -0.012 0.000 0.845 5 N CB 0.165 38.688 38.487 0.061 0.000 0.976 5 N HN 0.325 nan 8.380 nan 0.000 0.475 6 L N 0.183 121.386 121.223 -0.034 0.000 2.346 6 L HA 0.544 4.858 4.340 -0.044 0.000 0.276 6 L C 0.385 177.168 176.870 -0.144 0.000 1.006 6 L CA -0.784 54.011 54.840 -0.074 0.000 0.817 6 L CB 1.973 44.028 42.059 -0.008 0.000 1.272 6 L HN -0.095 nan 8.230 nan 0.000 0.421 7 R N 0.682 120.919 120.500 -0.439 0.000 2.939 7 R HA 0.869 5.183 4.340 -0.044 0.000 0.254 7 R C -0.259 175.634 176.300 -0.679 0.000 1.123 7 R CA -0.386 55.410 56.100 -0.508 0.000 1.020 7 R CB 2.163 32.174 30.300 -0.481 0.000 1.206 7 R HN 0.846 nan 8.270 nan 0.000 0.491 8 G N 0.960 109.563 108.800 -0.330 0.000 2.483 8 G HA2 -0.107 3.827 3.960 -0.044 0.000 0.521 8 G HA3 -0.107 3.827 3.960 -0.044 0.000 0.521 8 G C -1.482 173.213 174.900 -0.342 0.000 1.278 8 G CA -0.479 44.504 45.100 -0.195 0.000 0.965 8 G HN 0.570 nan 8.290 nan 0.000 0.504 9 K N -1.673 118.487 120.400 -0.400 0.000 2.349 9 K HA 0.796 5.090 4.320 -0.044 0.000 0.243 9 K C 1.478 177.705 176.600 -0.621 0.000 1.058 9 K CA 0.296 56.319 56.287 -0.441 0.000 0.871 9 K CB 0.889 33.302 32.500 -0.145 0.000 1.337 9 K HN 1.389 nan 8.250 nan 0.000 0.469 10 S N -0.992 114.553 115.700 -0.259 0.000 2.428 10 S HA -0.022 4.422 4.470 -0.044 0.000 0.230 10 S C 1.911 176.509 174.600 -0.003 0.000 1.014 10 S CA 0.919 59.110 58.200 -0.016 0.000 0.957 10 S CB -0.883 62.416 63.200 0.165 0.000 0.784 10 S HN 0.774 nan 8.310 nan 0.000 0.499 11 G N 0.849 109.639 108.800 -0.017 0.000 2.443 11 G HA2 -0.046 3.888 3.960 -0.044 0.000 0.219 11 G HA3 -0.046 3.888 3.960 -0.044 0.000 0.219 11 G C 1.372 176.286 174.900 0.024 0.000 1.131 11 G CA 0.514 45.621 45.100 0.013 0.000 0.775 11 G HN 0.640 nan 8.290 nan 0.000 0.547 12 Q N -0.837 118.972 119.800 0.016 0.000 2.127 12 Q HA 0.393 4.707 4.340 -0.044 0.000 0.222 12 Q C 0.639 176.752 176.000 0.189 0.000 0.794 12 Q CA 0.109 55.981 55.803 0.116 0.000 1.010 12 Q CB 1.798 30.602 28.738 0.110 0.000 1.170 12 Q HN 0.465 nan 8.270 nan 0.000 0.479 13 G N 0.811 109.611 108.800 -0.001 0.000 2.699 13 G HA2 -0.234 3.700 3.960 -0.044 0.000 0.686 13 G HA3 -0.234 3.700 3.960 -0.044 0.000 0.686 13 G C -1.311 173.498 174.900 -0.152 0.000 1.301 13 G CA -0.968 44.109 45.100 -0.039 0.000 0.816 13 G HN 0.130 nan 8.290 nan 0.000 0.595 14 Y N 0.099 120.382 120.300 -0.029 0.000 2.360 14 Y HA 0.669 5.192 4.550 -0.046 0.000 0.337 14 Y C 0.732 176.592 175.900 -0.067 0.000 1.039 14 Y CA -0.330 57.725 58.100 -0.075 0.000 1.109 14 Y CB 1.624 40.031 38.460 -0.089 0.000 1.201 14 Y HN 0.773 nan 8.280 nan 0.000 0.458 15 Y N 0.074 120.418 120.300 0.073 0.000 2.562 15 Y HA 0.848 5.373 4.550 -0.042 0.000 0.343 15 Y C -1.414 174.516 175.900 0.049 0.000 1.025 15 Y CA -1.690 56.420 58.100 0.017 0.000 1.082 15 Y CB 0.981 39.484 38.460 0.070 0.000 1.264 15 Y HN 0.428 nan 8.280 nan 0.000 0.478 16 V N 1.328 121.353 119.914 0.184 0.000 2.864 16 V HA 0.401 4.495 4.120 -0.044 0.000 0.314 16 V C -0.835 175.362 176.094 0.171 0.000 1.073 16 V CA -0.901 61.470 62.300 0.118 0.000 0.956 16 V CB 1.879 33.715 31.823 0.022 0.000 1.023 16 V HN 0.985 nan 8.190 nan 0.000 0.435 17 E N 4.677 124.971 120.200 0.157 0.000 2.283 17 E HA 0.566 4.890 4.350 -0.044 0.000 0.278 17 E C -0.965 175.662 176.600 0.043 0.000 1.027 17 E CA -0.354 56.123 56.400 0.128 0.000 0.843 17 E CB 1.077 30.862 29.700 0.142 0.000 1.062 17 E HN 0.678 nan 8.360 nan 0.000 0.401 18 M N 1.796 121.411 119.600 0.025 0.000 2.618 18 M HA 0.328 4.782 4.480 -0.044 0.000 0.281 18 M C -0.931 175.369 176.300 -0.000 0.000 1.267 18 M CA -0.928 54.363 55.300 -0.015 0.000 0.845 18 M CB 2.572 35.139 32.600 -0.055 0.000 1.732 18 M HN 0.568 nan 8.290 nan 0.000 0.461 19 T N -0.341 114.210 114.554 -0.005 0.000 2.876 19 T HA 0.846 5.170 4.350 -0.044 0.000 0.289 19 T C -0.715 173.990 174.700 0.008 0.000 1.014 19 T CA -0.799 61.302 62.100 0.002 0.000 0.986 19 T CB 1.610 70.479 68.868 0.001 0.000 1.021 19 T HN 0.711 nan 8.240 nan 0.000 0.458 20 V N -1.211 118.694 119.914 -0.014 0.000 2.876 20 V HA 1.018 5.112 4.120 -0.044 0.000 0.312 20 V C 0.446 176.568 176.094 0.047 0.000 1.085 20 V CA 0.009 62.288 62.300 -0.036 0.000 0.945 20 V CB 0.760 32.418 31.823 -0.274 0.000 1.017 20 V HN 2.060 nan 8.190 nan 0.000 0.428 21 G N 2.426 111.294 108.800 0.113 0.000 2.756 21 G HA2 0.182 4.116 3.960 -0.044 0.000 0.678 21 G HA3 0.182 4.116 3.960 -0.044 0.000 0.678 21 G C -0.453 174.519 174.900 0.118 0.000 1.349 21 G CA -0.305 44.908 45.100 0.188 0.000 0.847 21 G HN 1.876 nan 8.290 nan 0.000 0.548 22 S N 2.268 118.035 115.700 0.111 0.000 2.733 22 S HA 0.706 5.150 4.470 -0.044 0.000 0.294 22 S C -2.266 172.369 174.600 0.058 0.000 1.149 22 S CA -0.625 57.618 58.200 0.072 0.000 1.034 22 S CB 2.761 66.000 63.200 0.066 0.000 1.015 22 S HN 0.815 nan 8.310 nan 0.000 0.486 23 P HA 0.278 nan 4.420 nan 0.000 0.272 23 P C -2.895 174.430 177.300 0.042 0.000 1.230 23 P CA -1.556 61.565 63.100 0.034 0.000 0.788 23 P CB -0.855 30.857 31.700 0.020 0.000 0.949 24 P HA 0.078 nan 4.420 nan 0.000 0.263 24 P C -0.418 176.900 177.300 0.029 0.000 1.195 24 P CA 0.677 63.797 63.100 0.033 0.000 0.762 24 P CB 0.139 31.849 31.700 0.017 0.000 0.799 25 Q N 1.574 121.398 119.800 0.041 0.000 2.290 25 Q HA 0.306 4.620 4.340 -0.044 0.000 0.259 25 Q C -0.247 175.762 176.000 0.015 0.000 0.941 25 Q CA -0.448 55.374 55.803 0.031 0.000 0.912 25 Q CB 1.173 29.955 28.738 0.074 0.000 1.244 25 Q HN 0.347 nan 8.270 nan 0.000 0.441 26 T N 3.733 118.290 114.554 0.006 0.000 2.832 26 T HA 0.502 4.826 4.350 -0.044 0.000 0.296 26 T C -0.240 174.468 174.700 0.013 0.000 0.968 26 T CA -0.134 61.971 62.100 0.008 0.000 1.107 26 T CB 0.256 69.129 68.868 0.008 0.000 0.916 26 T HN 0.325 nan 8.240 nan 0.000 0.517 27 L N 3.282 124.520 121.223 0.025 0.000 2.434 27 L HA 0.446 4.760 4.340 -0.044 0.000 0.260 27 L C -0.049 176.857 176.870 0.061 0.000 0.983 27 L CA -0.949 53.912 54.840 0.035 0.000 0.820 27 L CB 2.285 44.364 42.059 0.034 0.000 1.361 27 L HN 0.557 nan 8.230 nan 0.000 0.410 28 N N 2.532 121.265 118.700 0.056 0.000 2.408 28 N HA 0.425 5.139 4.740 -0.044 0.000 0.257 28 N C -1.094 174.501 175.510 0.141 0.000 1.064 28 N CA -0.574 52.526 53.050 0.085 0.000 0.952 28 N CB 1.113 39.523 38.487 -0.128 0.000 1.093 28 N HN 0.212 nan 8.380 nan 0.000 0.490 29 I N 3.099 123.764 120.570 0.159 0.000 2.404 29 I HA 0.248 4.392 4.170 -0.044 0.000 0.293 29 I C 0.204 176.344 176.117 0.039 0.000 0.992 29 I CA -0.810 60.560 61.300 0.117 0.000 1.149 29 I CB 1.395 39.444 38.000 0.082 0.000 1.315 29 I HN 0.430 nan 8.210 nan 0.000 0.446 30 L N 6.954 128.072 121.223 -0.175 0.000 2.380 30 L HA 0.294 4.608 4.340 -0.044 0.000 0.273 30 L C -0.356 176.363 176.870 -0.251 0.000 1.138 30 L CA -0.108 54.483 54.840 -0.416 0.000 0.832 30 L CB 1.019 42.366 42.059 -1.187 0.000 1.124 30 L HN 0.322 nan 8.230 nan 0.000 0.454 31 V N 4.642 124.452 119.914 -0.174 0.000 2.353 31 V HA 0.218 4.312 4.120 -0.044 0.000 0.264 31 V C -0.548 175.459 176.094 -0.146 0.000 1.049 31 V CA -0.182 62.024 62.300 -0.156 0.000 0.896 31 V CB 0.921 32.671 31.823 -0.122 0.000 1.025 31 V HN 0.751 nan 8.190 nan 0.000 0.475 32 D N 2.993 123.307 120.400 -0.144 0.000 2.469 32 D HA 0.305 4.919 4.640 -0.044 0.000 0.251 32 D C 1.001 177.269 176.300 -0.052 0.000 1.173 32 D CA -0.268 53.680 54.000 -0.087 0.000 0.882 32 D CB 1.754 42.509 40.800 -0.074 0.000 1.129 32 D HN 0.553 nan 8.370 nan 0.000 0.549 33 T N 0.010 114.546 114.554 -0.030 0.000 3.169 33 T HA 0.214 4.538 4.350 -0.044 0.000 0.250 33 T C 1.412 176.233 174.700 0.201 0.000 1.111 33 T CA 0.027 62.150 62.100 0.038 0.000 1.010 33 T CB 0.382 69.176 68.868 -0.123 0.000 0.984 33 T HN 0.312 nan 8.240 nan 0.000 0.537 34 G N 0.909 109.804 108.800 0.158 0.000 3.277 34 G HA2 0.449 4.383 3.960 -0.044 0.000 0.243 34 G HA3 0.449 4.383 3.960 -0.044 0.000 0.243 34 G C 0.291 175.309 174.900 0.197 0.000 1.107 34 G CA 0.099 45.342 45.100 0.239 0.000 0.771 34 G HN 0.716 nan 8.290 nan 0.000 0.544 35 S N -1.763 114.009 115.700 0.119 0.000 2.720 35 S HA 0.696 5.139 4.470 -0.044 0.000 0.287 35 S C -0.059 174.567 174.600 0.044 0.000 1.168 35 S CA -0.334 57.927 58.200 0.102 0.000 0.832 35 S CB 1.906 65.296 63.200 0.317 0.000 1.166 35 S HN -0.072 nan 8.310 nan 0.000 0.493 36 S N 0.156 115.888 115.700 0.054 0.000 3.009 36 S HA 0.393 4.837 4.470 -0.044 0.000 0.254 36 S C -0.810 173.873 174.600 0.137 0.000 1.004 36 S CA -0.464 57.770 58.200 0.057 0.000 1.119 36 S CB -0.392 62.811 63.200 0.006 0.000 1.075 36 S HN 0.682 nan 8.310 nan 0.000 0.618 37 N N 1.326 120.152 118.700 0.209 0.000 2.392 37 N HA 0.441 5.154 4.740 -0.044 0.000 0.283 37 N C -1.346 174.385 175.510 0.369 0.000 1.003 37 N CA -0.420 52.808 53.050 0.296 0.000 0.892 37 N CB 1.168 39.868 38.487 0.355 0.000 1.193 37 N HN 0.299 nan 8.380 nan 0.000 0.487 38 F N 2.640 122.680 119.950 0.149 0.000 2.421 38 F HA 0.639 5.140 4.527 -0.044 0.000 0.358 38 F C -0.284 175.529 175.800 0.022 0.000 1.115 38 F CA -0.602 57.438 58.000 0.065 0.000 1.160 38 F CB 0.303 39.340 39.000 0.060 0.000 1.123 38 F HN 0.446 nan 8.300 nan 0.000 0.508 39 A N 5.919 128.585 122.820 -0.256 0.000 2.475 39 A HA 0.745 5.039 4.320 -0.044 0.000 0.301 39 A C -1.417 175.911 177.584 -0.427 0.000 1.059 39 A CA -0.524 51.185 52.037 -0.545 0.000 0.710 39 A CB 1.710 20.119 19.000 -0.985 0.000 1.288 39 A HN 0.935 nan 8.150 nan 0.000 0.408 40 V N -0.661 119.029 119.914 -0.372 0.000 2.876 40 V HA 0.927 5.021 4.120 -0.044 0.000 0.312 40 V C 0.412 176.525 176.094 0.031 0.000 1.085 40 V CA -0.293 61.943 62.300 -0.108 0.000 0.945 40 V CB 1.312 33.036 31.823 -0.165 0.000 1.017 40 V HN 1.724 nan 8.190 nan 0.000 0.428 41 G N 1.418 110.320 108.800 0.171 0.000 2.313 41 G HA2 0.497 4.431 3.960 -0.044 0.000 0.250 41 G HA3 0.497 4.431 3.960 -0.044 0.000 0.250 41 G C 0.562 175.535 174.900 0.120 0.000 1.281 41 G CA 0.176 45.356 45.100 0.133 0.000 0.917 41 G HN 1.863 nan 8.290 nan 0.000 0.501 42 A N 1.588 124.438 122.820 0.051 0.000 2.538 42 A HA 0.782 5.076 4.320 -0.044 0.000 0.269 42 A C 0.835 178.336 177.584 -0.139 0.000 1.231 42 A CA 0.748 52.819 52.037 0.058 0.000 0.948 42 A CB 0.137 19.142 19.000 0.009 0.000 1.110 42 A HN 1.845 nan 8.150 nan 0.000 0.529 43 A N 0.341 122.883 122.820 -0.462 0.000 2.604 43 A HA 0.726 5.020 4.320 -0.044 0.000 0.295 43 A C -3.213 173.816 177.584 -0.925 0.000 1.067 43 A CA -1.376 50.231 52.037 -0.716 0.000 0.683 43 A CB 0.770 19.603 19.000 -0.278 0.000 1.281 43 A HN 0.030 nan 8.150 nan 0.000 0.407 44 P HA 0.233 nan 4.420 nan 0.000 0.267 44 P C -0.850 176.328 177.300 -0.203 0.000 1.201 44 P CA 0.650 63.477 63.100 -0.456 0.000 0.775 44 P CB 0.350 31.924 31.700 -0.210 0.000 0.854 45 H N 1.150 120.076 119.070 -0.240 0.000 3.121 45 H HA 0.184 4.714 4.556 -0.043 0.000 0.337 45 H C -2.303 172.902 175.328 -0.204 0.000 1.198 45 H CA -1.301 54.618 56.048 -0.215 0.000 1.274 45 H CB 1.492 31.117 29.762 -0.229 0.000 1.954 45 H HN 0.054 nan 8.280 nan 0.000 0.531 46 P HA -0.044 nan 4.420 nan 0.000 0.217 46 P C 0.982 178.419 177.300 0.228 0.000 1.148 46 P CA 1.413 64.440 63.100 -0.121 0.000 0.828 46 P CB 0.010 31.447 31.700 -0.438 0.000 0.783 47 F N -2.182 117.922 119.950 0.257 0.000 2.695 47 F HA 0.198 4.700 4.527 -0.042 0.000 0.303 47 F C 0.891 176.414 175.800 -0.463 0.000 1.091 47 F CA -0.652 57.265 58.000 -0.140 0.000 1.300 47 F CB 0.347 39.262 39.000 -0.141 0.000 1.071 47 F HN -0.224 nan 8.300 nan 0.000 0.578 48 L N 0.503 121.580 121.223 -0.243 0.000 2.309 48 L HA 0.286 4.599 4.340 -0.044 0.000 0.282 48 L C 1.037 177.748 176.870 -0.265 0.000 1.036 48 L CA -0.681 53.914 54.840 -0.408 0.000 0.806 48 L CB 1.145 42.955 42.059 -0.414 0.000 1.220 48 L HN 0.090 nan 8.230 nan 0.000 0.429 49 H N 2.599 121.615 119.070 -0.090 0.000 2.370 49 H HA 0.125 4.654 4.556 -0.044 0.000 0.304 49 H C 0.401 175.722 175.328 -0.012 0.000 1.055 49 H CA 0.665 56.686 56.048 -0.044 0.000 1.373 49 H CB 0.410 30.129 29.762 -0.072 0.000 1.423 49 H HN 0.558 nan 8.280 nan 0.000 0.533 50 R N -0.501 120.058 120.500 0.097 0.000 2.905 50 R HA 0.495 4.809 4.340 -0.044 0.000 0.260 50 R C -1.414 174.943 176.300 0.095 0.000 1.086 50 R CA -0.937 55.176 56.100 0.021 0.000 0.978 50 R CB 1.996 32.276 30.300 -0.033 0.000 1.215 50 R HN 0.094 nan 8.270 nan 0.000 0.480 51 Y N -3.153 117.130 120.300 -0.029 0.000 2.713 51 Y HA 0.403 4.926 4.550 -0.044 0.000 0.335 51 Y C -1.675 174.261 175.900 0.059 0.000 1.222 51 Y CA -1.732 56.358 58.100 -0.016 0.000 1.061 51 Y CB 0.475 38.901 38.460 -0.055 0.000 1.314 51 Y HN 0.582 nan 8.280 nan 0.000 0.453 52 Y N 2.769 123.134 120.300 0.108 0.000 2.526 52 Y HA 0.331 4.855 4.550 -0.043 0.000 0.330 52 Y C -0.532 175.391 175.900 0.038 0.000 1.156 52 Y CA -0.587 57.519 58.100 0.009 0.000 1.419 52 Y CB 0.851 39.295 38.460 -0.026 0.000 1.250 52 Y HN 0.689 nan 8.280 nan 0.000 0.540 53 Q N 7.102 126.772 119.800 -0.216 0.000 2.523 53 Q HA 0.292 4.606 4.340 -0.044 0.000 0.251 53 Q C 0.797 176.451 176.000 -0.576 0.000 1.033 53 Q CA -0.463 55.139 55.803 -0.335 0.000 0.746 53 Q CB 1.097 29.719 28.738 -0.194 0.000 1.189 53 Q HN 0.788 nan 8.270 nan 0.000 0.508 54 R N 0.814 120.762 120.500 -0.919 0.000 2.159 54 R HA -0.198 4.116 4.340 -0.044 0.000 0.237 54 R C 1.615 177.659 176.300 -0.427 0.000 1.131 54 R CA 1.464 56.981 56.100 -0.971 0.000 0.982 54 R CB 0.076 29.497 30.300 -1.466 0.000 0.868 54 R HN 0.620 nan 8.270 nan 0.000 0.453 55 Q N 0.376 120.004 119.800 -0.285 0.000 2.500 55 Q HA -0.077 4.237 4.340 -0.044 0.000 0.213 55 Q C 1.136 177.091 176.000 -0.075 0.000 0.974 55 Q CA 0.864 56.592 55.803 -0.125 0.000 0.918 55 Q CB 0.088 28.771 28.738 -0.092 0.000 0.980 55 Q HN 0.410 nan 8.270 nan 0.000 0.505 56 L N 0.163 121.330 121.223 -0.093 0.000 2.959 56 L HA 0.304 4.618 4.340 -0.044 0.000 0.259 56 L C 0.317 177.190 176.870 0.005 0.000 1.185 56 L CA -0.379 54.438 54.840 -0.038 0.000 0.998 56 L CB 1.108 43.138 42.059 -0.048 0.000 1.337 56 L HN -0.038 nan 8.230 nan 0.000 0.555 57 S N -0.196 115.518 115.700 0.024 0.000 2.474 57 S HA 0.211 4.654 4.470 -0.044 0.000 0.321 57 S C 1.118 175.791 174.600 0.122 0.000 1.080 57 S CA -0.477 57.785 58.200 0.103 0.000 1.106 57 S CB 1.302 64.618 63.200 0.192 0.000 0.984 57 S HN 0.300 nan 8.310 nan 0.000 0.464 58 S N 2.858 118.615 115.700 0.095 0.000 2.607 58 S HA -0.025 4.419 4.470 -0.044 0.000 0.224 58 S C 1.166 175.821 174.600 0.093 0.000 0.969 58 S CA 0.724 58.973 58.200 0.082 0.000 0.927 58 S CB -0.541 62.692 63.200 0.055 0.000 0.772 58 S HN 0.841 nan 8.310 nan 0.000 0.533 59 T N -2.911 111.720 114.554 0.128 0.000 3.040 59 T HA 0.248 4.572 4.350 -0.044 0.000 0.266 59 T C 0.071 174.869 174.700 0.163 0.000 1.005 59 T CA -0.591 61.580 62.100 0.118 0.000 0.906 59 T CB -0.562 68.371 68.868 0.107 0.000 1.082 59 T HN 0.382 nan 8.240 nan 0.000 0.531 60 Y N 3.454 123.807 120.300 0.088 0.000 2.526 60 Y HA 0.452 4.975 4.550 -0.044 0.000 0.330 60 Y C 0.049 175.991 175.900 0.070 0.000 1.156 60 Y CA -1.100 57.062 58.100 0.104 0.000 1.419 60 Y CB 0.404 38.915 38.460 0.085 0.000 1.250 60 Y HN 0.048 nan 8.280 nan 0.000 0.540 61 R N 4.900 125.004 120.500 -0.659 0.000 2.513 61 R HA 0.187 4.501 4.340 -0.044 0.000 0.301 61 R C -1.374 174.402 176.300 -0.873 0.000 0.968 61 R CA -1.027 54.699 56.100 -0.624 0.000 0.872 61 R CB 1.260 31.418 30.300 -0.238 0.000 1.177 61 R HN 0.654 nan 8.270 nan 0.000 0.444 62 D N 3.314 123.291 120.400 -0.706 0.000 2.308 62 D HA 0.074 4.688 4.640 -0.044 0.000 0.251 62 D C 0.627 176.848 176.300 -0.131 0.000 1.127 62 D CA -0.060 53.741 54.000 -0.332 0.000 0.876 62 D CB 1.305 42.049 40.800 -0.093 0.000 1.176 62 D HN 0.491 nan 8.370 nan 0.000 0.446 63 L N 3.188 124.388 121.223 -0.039 0.000 2.567 63 L HA 0.153 4.467 4.340 -0.044 0.000 0.225 63 L C 0.840 177.721 176.870 0.019 0.000 1.119 63 L CA -0.095 54.743 54.840 -0.003 0.000 0.871 63 L CB -0.035 42.041 42.059 0.029 0.000 1.036 63 L HN 0.457 nan 8.230 nan 0.000 0.459 64 R N 0.715 121.234 120.500 0.032 0.000 3.416 64 R HA -0.180 4.134 4.340 -0.044 0.000 0.263 64 R C -0.733 175.593 176.300 0.043 0.000 1.053 64 R CA 0.713 56.835 56.100 0.038 0.000 0.705 64 R CB -1.602 28.711 30.300 0.022 0.000 1.124 64 R HN 0.282 nan 8.270 nan 0.000 0.444 65 K N -0.793 119.641 120.400 0.058 0.000 2.513 65 K HA 0.475 4.769 4.320 -0.044 0.000 0.251 65 K C 0.296 176.943 176.600 0.078 0.000 0.939 65 K CA -0.291 56.031 56.287 0.059 0.000 0.793 65 K CB 2.209 34.742 32.500 0.056 0.000 1.241 65 K HN 0.158 nan 8.250 nan 0.000 0.431 66 G N 0.773 109.616 108.800 0.072 0.000 2.537 66 G HA2 0.526 4.460 3.960 -0.044 0.000 0.273 66 G HA3 0.526 4.460 3.960 -0.044 0.000 0.273 66 G C -1.058 173.903 174.900 0.101 0.000 1.189 66 G CA -0.362 44.791 45.100 0.089 0.000 0.881 66 G HN 0.344 nan 8.290 nan 0.000 0.535 67 V N 0.343 120.337 119.914 0.134 0.000 3.120 67 V HA 0.757 4.851 4.120 -0.044 0.000 0.303 67 V C -2.086 174.075 176.094 0.112 0.000 1.238 67 V CA -0.915 61.459 62.300 0.123 0.000 1.008 67 V CB 2.092 34.015 31.823 0.167 0.000 1.064 67 V HN 1.000 nan 8.190 nan 0.000 0.434 68 Y N 4.430 124.608 120.300 -0.202 0.000 2.470 68 Y HA 0.810 5.334 4.550 -0.043 0.000 0.341 68 Y C -1.744 173.768 175.900 -0.647 0.000 1.021 68 Y CA -0.761 57.109 58.100 -0.384 0.000 1.025 68 Y CB 2.231 40.552 38.460 -0.233 0.000 1.266 68 Y HN 0.494 nan 8.280 nan 0.000 0.448 69 V N 8.080 126.897 119.914 -1.829 0.000 2.569 69 V HA 0.518 4.612 4.120 -0.044 0.000 0.301 69 V C -2.607 172.402 176.094 -1.808 0.000 1.044 69 V CA -1.601 59.601 62.300 -1.830 0.000 0.874 69 V CB 2.111 32.809 31.823 -1.875 0.000 1.002 69 V HN 0.686 nan 8.190 nan 0.000 0.424 70 P HA 0.527 nan 4.420 nan 0.000 0.296 70 P C -1.700 175.189 177.300 -0.686 0.000 1.306 70 P CA -0.413 62.215 63.100 -0.787 0.000 0.818 70 P CB 1.231 32.685 31.700 -0.409 0.000 0.969 71 Y N -0.282 119.929 120.300 -0.150 0.000 2.602 71 Y HA 0.284 4.808 4.550 -0.043 0.000 0.330 71 Y C 2.335 178.238 175.900 0.006 0.000 1.114 71 Y CA -0.441 57.639 58.100 -0.033 0.000 1.182 71 Y CB 0.235 38.728 38.460 0.055 0.000 1.305 71 Y HN 0.201 nan 8.280 nan 0.000 0.502 72 T N -0.061 114.613 114.554 0.202 0.000 2.721 72 T HA -0.171 4.153 4.350 -0.044 0.000 0.268 72 T C 0.211 174.982 174.700 0.119 0.000 1.038 72 T CA 1.514 63.682 62.100 0.114 0.000 1.145 72 T CB -0.171 68.746 68.868 0.082 0.000 0.858 72 T HN 0.358 nan 8.240 nan 0.000 0.459 73 Q N -0.355 119.546 119.800 0.168 0.000 2.305 73 Q HA 0.516 4.829 4.340 -0.044 0.000 0.271 73 Q C -0.089 176.060 176.000 0.249 0.000 1.046 73 Q CA -0.137 55.764 55.803 0.163 0.000 0.798 73 Q CB 2.271 31.083 28.738 0.123 0.000 1.286 73 Q HN 0.514 nan 8.270 nan 0.000 0.435 74 G N 2.453 111.399 108.800 0.243 0.000 2.705 74 G HA2 -0.141 3.792 3.960 -0.044 0.000 0.686 74 G HA3 -0.141 3.792 3.960 -0.044 0.000 0.686 74 G C -0.982 174.114 174.900 0.327 0.000 1.285 74 G CA -0.229 45.072 45.100 0.334 0.000 0.800 74 G HN 0.726 nan 8.290 nan 0.000 0.611 75 K N -0.390 120.140 120.400 0.217 0.000 2.597 75 K HA 0.765 5.059 4.320 -0.044 0.000 0.282 75 K C -0.771 175.789 176.600 -0.066 0.000 0.975 75 K CA -1.084 55.156 56.287 -0.079 0.000 0.867 75 K CB 1.647 34.109 32.500 -0.063 0.000 1.465 75 K HN 1.637 nan 8.250 nan 0.000 0.417 76 W N 0.376 121.528 121.300 -0.247 0.000 3.217 76 W HA 0.530 5.163 4.660 -0.044 0.000 0.323 76 W C -1.449 175.034 176.519 -0.061 0.000 1.216 76 W CA -0.575 56.650 57.345 -0.199 0.000 1.194 76 W CB 0.958 30.152 29.460 -0.444 0.000 1.397 76 W HN 0.641 nan 8.180 nan 0.000 0.537 77 E N 0.650 121.067 120.200 0.362 0.000 2.202 77 E HA 0.705 5.029 4.350 -0.044 0.000 0.272 77 E C 0.003 176.850 176.600 0.411 0.000 0.951 77 E CA -0.493 56.104 56.400 0.328 0.000 0.813 77 E CB 2.386 32.203 29.700 0.194 0.000 1.151 77 E HN 0.689 nan 8.360 nan 0.000 0.398 78 G N 1.136 110.163 108.800 0.378 0.000 2.606 78 G HA2 0.360 4.294 3.960 -0.044 0.000 0.300 78 G HA3 0.360 4.294 3.960 -0.044 0.000 0.300 78 G C -1.623 173.400 174.900 0.206 0.000 1.360 78 G CA -0.792 44.470 45.100 0.270 0.000 0.783 78 G HN 0.508 nan 8.290 nan 0.000 0.484 79 E N 0.263 120.557 120.200 0.158 0.000 2.210 79 E HA 0.567 4.891 4.350 -0.044 0.000 0.266 79 E C -0.433 176.265 176.600 0.163 0.000 0.883 79 E CA -0.806 55.681 56.400 0.146 0.000 0.761 79 E CB 2.451 32.225 29.700 0.124 0.000 1.156 79 E HN 0.354 nan 8.360 nan 0.000 0.412 80 L N 1.520 122.835 121.223 0.155 0.000 2.468 80 L HA 0.568 4.882 4.340 -0.044 0.000 0.253 80 L C 0.785 177.759 176.870 0.172 0.000 1.237 80 L CA 0.434 55.366 54.840 0.154 0.000 0.823 80 L CB 0.358 42.492 42.059 0.124 0.000 1.124 80 L HN 0.956 nan 8.230 nan 0.000 0.504 81 G N -0.802 108.092 108.800 0.157 0.000 2.347 81 G HA2 0.369 4.303 3.960 -0.044 0.000 0.303 81 G HA3 0.369 4.303 3.960 -0.044 0.000 0.303 81 G C -1.085 173.907 174.900 0.152 0.000 1.481 81 G CA -0.202 44.978 45.100 0.133 0.000 0.914 81 G HN 0.726 nan 8.290 nan 0.000 0.638 82 T N -1.539 113.060 114.554 0.075 0.000 2.930 82 T HA 0.864 5.187 4.350 -0.044 0.000 0.290 82 T C -1.036 173.769 174.700 0.175 0.000 1.052 82 T CA -0.472 61.702 62.100 0.123 0.000 1.017 82 T CB 2.984 71.892 68.868 0.067 0.000 1.137 82 T HN 0.890 nan 8.240 nan 0.000 0.511 83 D N -0.388 120.125 120.400 0.190 0.000 2.755 83 D HA 0.251 4.865 4.640 -0.044 0.000 0.277 83 D C -1.152 175.244 176.300 0.159 0.000 1.261 83 D CA -0.606 53.517 54.000 0.205 0.000 0.759 83 D CB 1.603 42.590 40.800 0.310 0.000 1.279 83 D HN 0.679 nan 8.370 nan 0.000 0.420 84 L N 1.041 122.344 121.223 0.133 0.000 2.349 84 L HA 0.531 4.844 4.340 -0.044 0.000 0.275 84 L C -0.040 176.899 176.870 0.114 0.000 1.115 84 L CA -0.563 54.340 54.840 0.104 0.000 0.820 84 L CB 1.168 43.273 42.059 0.076 0.000 1.135 84 L HN 0.090 nan 8.230 nan 0.000 0.445 85 V N 2.045 122.037 119.914 0.129 0.000 2.789 85 V HA 0.543 4.637 4.120 -0.044 0.000 0.311 85 V C -0.296 175.864 176.094 0.111 0.000 1.073 85 V CA -0.437 61.947 62.300 0.140 0.000 0.921 85 V CB 2.204 34.174 31.823 0.245 0.000 1.009 85 V HN 0.803 nan 8.190 nan 0.000 0.426 86 S N 2.835 118.572 115.700 0.062 0.000 2.569 86 S HA 0.737 5.181 4.470 -0.044 0.000 0.280 86 S C -0.952 173.653 174.600 0.007 0.000 1.111 86 S CA -0.499 57.726 58.200 0.041 0.000 0.887 86 S CB 1.745 64.954 63.200 0.016 0.000 1.095 86 S HN 0.551 nan 8.310 nan 0.000 0.476 87 I N 3.636 124.211 120.570 0.009 0.000 2.359 87 I HA 0.290 4.434 4.170 -0.044 0.000 0.284 87 I C -1.860 174.234 176.117 -0.039 0.000 1.018 87 I CA -2.206 59.085 61.300 -0.016 0.000 1.173 87 I CB 1.717 39.721 38.000 0.007 0.000 1.326 87 I HN 0.428 nan 8.210 nan 0.000 0.462 88 P HA -0.198 nan 4.420 nan 0.000 0.211 88 P C 0.556 177.708 177.300 -0.246 0.000 1.181 88 P CA 1.532 64.497 63.100 -0.225 0.000 0.929 88 P CB 0.054 31.537 31.700 -0.362 0.000 0.789 89 H N -0.470 118.614 119.070 0.023 0.000 2.794 89 H HA 0.479 5.010 4.556 -0.042 0.000 0.256 89 H C 1.031 176.375 175.328 0.027 0.000 1.637 89 H CA 0.303 56.366 56.048 0.024 0.000 1.222 89 H CB -0.853 28.923 29.762 0.023 0.000 1.545 89 H HN 0.157 nan 8.280 nan 0.000 0.518 90 G N 0.740 109.591 108.800 0.085 0.000 2.870 90 G HA2 0.298 4.232 3.960 -0.044 0.000 0.299 90 G HA3 0.298 4.232 3.960 -0.044 0.000 0.299 90 G C -2.759 172.176 174.900 0.058 0.000 1.324 90 G CA -1.411 43.735 45.100 0.078 0.000 0.808 90 G HN -0.066 nan 8.290 nan 0.000 0.535 91 P HA 0.056 nan 4.420 nan 0.000 0.265 91 P C -0.608 176.705 177.300 0.022 0.000 1.187 91 P CA -0.117 63.006 63.100 0.040 0.000 0.766 91 P CB 0.478 32.198 31.700 0.033 0.000 0.820 92 N N 2.066 120.776 118.700 0.016 0.000 2.971 92 N HA 0.171 4.884 4.740 -0.044 0.000 0.294 92 N C 0.095 175.600 175.510 -0.007 0.000 1.210 92 N CA 0.104 53.157 53.050 0.005 0.000 1.157 92 N CB -0.231 38.261 38.487 0.008 0.000 1.450 92 N HN 0.280 nan 8.380 nan 0.000 0.527 93 V N -2.150 117.758 119.914 -0.011 0.000 3.159 93 V HA 0.679 4.772 4.120 -0.044 0.000 0.308 93 V C -0.093 175.990 176.094 -0.018 0.000 1.190 93 V CA -0.748 61.536 62.300 -0.028 0.000 1.037 93 V CB 2.202 33.993 31.823 -0.053 0.000 1.060 93 V HN 0.067 nan 8.190 nan 0.000 0.437 94 T N 2.012 116.551 114.554 -0.026 0.000 2.861 94 T HA 0.795 5.119 4.350 -0.044 0.000 0.287 94 T C -0.507 174.176 174.700 -0.028 0.000 1.003 94 T CA -0.309 61.786 62.100 -0.008 0.000 0.977 94 T CB 1.519 70.388 68.868 0.002 0.000 0.996 94 T HN 1.625 nan 8.240 nan 0.000 0.448 95 V N 1.043 120.949 119.914 -0.015 0.000 2.962 95 V HA 0.755 4.849 4.120 -0.044 0.000 0.313 95 V C -0.562 175.536 176.094 0.006 0.000 1.099 95 V CA -1.517 60.752 62.300 -0.051 0.000 0.971 95 V CB 2.019 33.743 31.823 -0.165 0.000 1.028 95 V HN 0.854 nan 8.190 nan 0.000 0.430 96 R N 2.153 122.650 120.500 -0.005 0.000 2.229 96 R HA 0.820 5.134 4.340 -0.044 0.000 0.328 96 R C -0.361 175.964 176.300 0.042 0.000 1.009 96 R CA 0.361 56.484 56.100 0.039 0.000 0.864 96 R CB 0.964 31.279 30.300 0.026 0.000 1.085 96 R HN 1.321 nan 8.270 nan 0.000 0.453 97 A N 4.006 126.901 122.820 0.125 0.000 2.515 97 A HA 0.428 4.722 4.320 -0.044 0.000 0.296 97 A C -1.174 176.552 177.584 0.237 0.000 1.094 97 A CA -1.109 51.029 52.037 0.168 0.000 0.718 97 A CB 1.373 20.525 19.000 0.254 0.000 1.307 97 A HN 0.790 nan 8.150 nan 0.000 0.408 98 N N 0.430 119.268 118.700 0.229 0.000 2.492 98 N HA 0.375 5.089 4.740 -0.044 0.000 0.262 98 N C -0.860 174.817 175.510 0.278 0.000 1.202 98 N CA 0.677 53.858 53.050 0.217 0.000 0.926 98 N CB 0.574 39.170 38.487 0.181 0.000 1.078 98 N HN 0.519 nan 8.380 nan 0.000 0.454 99 I N 0.737 121.407 120.570 0.167 0.000 2.512 99 I HA 0.303 4.447 4.170 -0.044 0.000 0.287 99 I C -0.327 175.793 176.117 0.006 0.000 1.069 99 I CA -1.018 60.265 61.300 -0.028 0.000 1.056 99 I CB 1.916 39.846 38.000 -0.117 0.000 1.229 99 I HN 0.367 nan 8.210 nan 0.000 0.429 100 A N 4.774 127.544 122.820 -0.082 0.000 2.320 100 A HA 0.753 5.047 4.320 -0.044 0.000 0.287 100 A C 0.299 177.816 177.584 -0.113 0.000 1.181 100 A CA -0.383 51.641 52.037 -0.022 0.000 0.831 100 A CB 0.597 19.610 19.000 0.022 0.000 1.102 100 A HN 0.827 nan 8.150 nan 0.000 0.513 101 A N 4.088 126.921 122.820 0.022 0.000 2.415 101 A HA 0.519 4.813 4.320 -0.044 0.000 0.309 101 A C 0.141 177.721 177.584 -0.008 0.000 1.356 101 A CA -0.349 51.704 52.037 0.028 0.000 0.998 101 A CB -0.516 18.513 19.000 0.049 0.000 1.145 101 A HN 0.767 nan 8.150 nan 0.000 0.545 102 I N 3.276 123.793 120.570 -0.087 0.000 2.587 102 I HA 0.018 4.161 4.170 -0.044 0.000 0.284 102 I C 1.610 177.767 176.117 0.065 0.000 1.134 102 I CA 0.584 61.857 61.300 -0.045 0.000 1.410 102 I CB 0.951 38.870 38.000 -0.135 0.000 1.392 102 I HN 0.844 nan 8.210 nan 0.000 0.545 103 T N 1.291 115.908 114.554 0.104 0.000 2.978 103 T HA 0.251 4.575 4.350 -0.044 0.000 0.248 103 T C 0.509 175.273 174.700 0.108 0.000 1.018 103 T CA -0.145 62.001 62.100 0.077 0.000 1.026 103 T CB 0.531 69.434 68.868 0.058 0.000 1.032 103 T HN 0.422 nan 8.240 nan 0.000 0.485 104 E N 1.679 121.974 120.200 0.158 0.000 2.314 104 E HA 0.654 4.978 4.350 -0.044 0.000 0.272 104 E C -1.130 175.604 176.600 0.222 0.000 0.884 104 E CA -0.523 55.975 56.400 0.163 0.000 0.753 104 E CB 2.342 32.115 29.700 0.121 0.000 1.213 104 E HN 0.467 nan 8.360 nan 0.000 0.432 105 S N 0.942 116.777 115.700 0.225 0.000 2.565 105 S HA 0.579 5.023 4.470 -0.044 0.000 0.269 105 S C -1.535 173.197 174.600 0.220 0.000 1.153 105 S CA -0.965 57.376 58.200 0.235 0.000 0.835 105 S CB 2.581 65.921 63.200 0.233 0.000 1.122 105 S HN 0.385 nan 8.310 nan 0.000 0.462 106 D N 0.505 121.032 120.400 0.212 0.000 2.855 106 D HA 0.299 4.913 4.640 -0.044 0.000 0.241 106 D C -0.857 175.579 176.300 0.226 0.000 1.277 106 D CA -0.334 53.781 54.000 0.192 0.000 0.918 106 D CB 1.246 42.129 40.800 0.138 0.000 1.462 106 D HN 0.790 nan 8.370 nan 0.000 0.559 107 K N 2.193 122.732 120.400 0.233 0.000 3.035 107 K HA -0.245 4.048 4.320 -0.044 0.000 0.262 107 K C 0.176 176.952 176.600 0.292 0.000 1.024 107 K CA 0.563 56.992 56.287 0.236 0.000 0.748 107 K CB -1.173 31.439 32.500 0.186 0.000 1.247 107 K HN 0.401 nan 8.250 nan 0.000 0.482 108 F N 0.069 120.073 119.950 0.089 0.000 2.485 108 F HA 0.282 4.784 4.527 -0.043 0.000 0.274 108 F C 0.652 176.441 175.800 -0.018 0.000 0.963 108 F CA -0.069 57.938 58.000 0.011 0.000 1.169 108 F CB 0.223 39.148 39.000 -0.126 0.000 1.145 108 F HN -0.049 nan 8.300 nan 0.000 0.682 109 F N 2.114 122.031 119.950 -0.055 0.000 2.506 109 F HA 0.253 4.753 4.527 -0.044 0.000 0.351 109 F C 0.157 175.831 175.800 -0.211 0.000 1.136 109 F CA -0.090 57.649 58.000 -0.435 0.000 1.298 109 F CB 0.230 38.939 39.000 -0.485 0.000 1.145 109 F HN -0.226 nan 8.300 nan 0.000 0.593 110 I N 1.869 122.254 120.570 -0.308 0.000 2.493 110 I HA 0.149 4.293 4.170 -0.044 0.000 0.298 110 I C -0.023 175.728 176.117 -0.610 0.000 0.998 110 I CA -0.772 60.336 61.300 -0.319 0.000 1.137 110 I CB 1.620 39.440 38.000 -0.301 0.000 1.310 110 I HN 0.569 nan 8.210 nan 0.000 0.445 111 N N 4.111 122.168 118.700 -1.072 0.000 2.429 111 N HA 0.079 4.793 4.740 -0.044 0.000 0.271 111 N C 0.741 175.883 175.510 -0.614 0.000 1.272 111 N CA 0.521 52.745 53.050 -1.377 0.000 0.921 111 N CB 0.327 37.966 38.487 -1.413 0.000 1.128 111 N HN 0.988 nan 8.380 nan 0.000 0.481 112 G N 2.565 111.087 108.800 -0.463 0.000 2.314 112 G HA2 -0.282 3.652 3.960 -0.044 0.000 0.292 112 G HA3 -0.282 3.652 3.960 -0.044 0.000 0.292 112 G C 0.746 175.498 174.900 -0.246 0.000 1.059 112 G CA 0.560 45.509 45.100 -0.252 0.000 0.982 112 G HN 0.739 nan 8.290 nan 0.000 0.505 113 S N -0.842 114.621 115.700 -0.396 0.000 2.470 113 S HA 0.118 4.562 4.470 -0.044 0.000 0.222 113 S C 1.404 175.799 174.600 -0.341 0.000 1.024 113 S CA 1.089 59.049 58.200 -0.399 0.000 0.931 113 S CB 0.025 62.740 63.200 -0.807 0.000 0.791 113 S HN 1.690 nan 8.310 nan 0.000 0.513 114 N N 0.303 118.777 118.700 -0.376 0.000 2.984 114 N HA -0.122 4.592 4.740 -0.044 0.000 0.227 114 N C -0.324 174.915 175.510 -0.452 0.000 0.903 114 N CA 1.510 54.394 53.050 -0.277 0.000 0.995 114 N CB -1.853 36.515 38.487 -0.199 0.000 1.065 114 N HN 0.868 nan 8.380 nan 0.000 0.585 115 W N 0.329 121.348 121.300 -0.469 0.000 2.512 115 W HA 0.699 5.332 4.660 -0.045 0.000 0.335 115 W C -0.214 176.188 176.519 -0.196 0.000 1.088 115 W CA -0.510 56.608 57.345 -0.379 0.000 1.236 115 W CB 0.538 29.826 29.460 -0.287 0.000 1.307 115 W HN 0.016 nan 8.180 nan 0.000 0.567 116 E N 1.790 122.106 120.200 0.193 0.000 2.758 116 E HA 0.382 4.706 4.350 -0.044 0.000 0.215 116 E C 0.371 177.173 176.600 0.335 0.000 0.985 116 E CA -0.155 56.282 56.400 0.062 0.000 1.102 116 E CB 1.259 30.906 29.700 -0.090 0.000 1.042 116 E HN 0.640 nan 8.360 nan 0.000 0.480 117 G N 0.162 109.269 108.800 0.513 0.000 2.608 117 G HA2 0.645 4.579 3.960 -0.044 0.000 0.291 117 G HA3 0.645 4.579 3.960 -0.044 0.000 0.291 117 G C -1.773 173.270 174.900 0.239 0.000 1.425 117 G CA -0.676 44.634 45.100 0.351 0.000 0.787 117 G HN 0.084 nan 8.290 nan 0.000 0.484 118 I N -0.351 120.325 120.570 0.178 0.000 2.647 118 I HA 0.708 4.852 4.170 -0.044 0.000 0.295 118 I C -1.700 174.539 176.117 0.203 0.000 1.078 118 I CA -1.287 60.064 61.300 0.085 0.000 1.048 118 I CB 2.236 40.351 38.000 0.192 0.000 1.239 118 I HN 0.470 nan 8.210 nan 0.000 0.421 119 L N 7.151 128.410 121.223 0.061 0.000 2.345 119 L HA 0.675 4.989 4.340 -0.044 0.000 0.274 119 L C -0.228 176.633 176.870 -0.015 0.000 0.999 119 L CA -0.050 54.793 54.840 0.004 0.000 0.849 119 L CB 1.306 43.209 42.059 -0.261 0.000 1.220 119 L HN 0.611 nan 8.230 nan 0.000 0.422 120 G N 5.213 114.065 108.800 0.087 0.000 2.351 120 G HA2 0.420 4.354 3.960 -0.044 0.000 0.287 120 G HA3 0.420 4.354 3.960 -0.044 0.000 0.287 120 G C 0.309 175.210 174.900 0.002 0.000 1.159 120 G CA -0.387 44.754 45.100 0.068 0.000 0.929 120 G HN 0.727 nan 8.290 nan 0.000 0.435 121 L N 2.020 123.200 121.223 -0.073 0.000 2.667 121 L HA 0.277 4.591 4.340 -0.044 0.000 0.232 121 L C 1.785 178.622 176.870 -0.056 0.000 1.138 121 L CA -0.190 54.553 54.840 -0.162 0.000 0.921 121 L CB -0.013 41.776 42.059 -0.450 0.000 1.180 121 L HN 0.590 nan 8.230 nan 0.000 0.487 122 A N -0.833 121.936 122.820 -0.085 0.000 2.336 122 A HA 0.436 4.730 4.320 -0.044 0.000 0.278 122 A C -0.637 176.729 177.584 -0.364 0.000 1.371 122 A CA -0.108 51.721 52.037 -0.346 0.000 0.842 122 A CB 0.061 18.909 19.000 -0.253 0.000 1.363 122 A HN 0.093 nan 8.150 nan 0.000 0.517 123 Y N -1.936 118.244 120.300 -0.200 0.000 2.374 123 Y HA 0.437 4.961 4.550 -0.043 0.000 0.322 123 Y C 1.643 177.527 175.900 -0.026 0.000 1.275 123 Y CA 0.205 58.264 58.100 -0.068 0.000 1.307 123 Y CB 1.006 39.435 38.460 -0.052 0.000 1.282 123 Y HN 0.650 nan 8.280 nan 0.000 0.509 124 A N 0.538 123.477 122.820 0.198 0.000 1.978 124 A HA -0.237 4.057 4.320 -0.044 0.000 0.220 124 A C 1.979 179.618 177.584 0.090 0.000 1.170 124 A CA 1.927 54.034 52.037 0.117 0.000 0.636 124 A CB -0.819 18.247 19.000 0.110 0.000 0.810 124 A HN 0.963 nan 8.150 nan 0.000 0.448 125 E N 0.247 120.516 120.200 0.115 0.000 2.171 125 E HA -0.204 4.120 4.350 -0.044 0.000 0.197 125 E C 1.472 178.121 176.600 0.081 0.000 0.997 125 E CA 1.634 58.093 56.400 0.098 0.000 0.810 125 E CB -0.314 29.467 29.700 0.135 0.000 0.738 125 E HN 0.834 nan 8.360 nan 0.000 0.467 126 I N -2.584 118.004 120.570 0.030 0.000 3.914 126 I HA 0.428 4.572 4.170 -0.044 0.000 0.333 126 I C 0.429 176.501 176.117 -0.075 0.000 1.449 126 I CA -0.613 60.648 61.300 -0.064 0.000 1.135 126 I CB 0.458 38.264 38.000 -0.323 0.000 1.073 126 I HN -0.055 nan 8.210 nan 0.000 0.401 127 A N 1.819 124.628 122.820 -0.018 0.000 2.351 127 A HA 0.657 4.951 4.320 -0.044 0.000 0.257 127 A C 0.056 177.628 177.584 -0.021 0.000 1.087 127 A CA -0.371 51.664 52.037 -0.004 0.000 0.798 127 A CB 0.452 19.478 19.000 0.043 0.000 1.033 127 A HN 0.363 nan 8.150 nan 0.000 0.488 128 R N 1.285 121.762 120.500 -0.037 0.000 2.664 128 R HA 0.400 4.714 4.340 -0.044 0.000 0.286 128 R C -2.330 173.975 176.300 0.008 0.000 0.967 128 R CA -2.314 53.754 56.100 -0.052 0.000 0.933 128 R CB 0.660 30.860 30.300 -0.167 0.000 1.146 128 R HN 0.395 nan 8.270 nan 0.000 0.468 129 P HA -0.076 nan 4.420 nan 0.000 0.219 129 P C -0.391 176.914 177.300 0.009 0.000 1.150 129 P CA 1.291 64.398 63.100 0.011 0.000 0.814 129 P CB 0.358 32.075 31.700 0.029 0.000 0.787 130 D N -2.760 117.651 120.400 0.019 0.000 2.643 130 D HA 0.001 4.615 4.640 -0.044 0.000 0.283 130 D C -0.183 176.134 176.300 0.029 0.000 1.242 130 D CA -0.674 53.338 54.000 0.020 0.000 0.863 130 D CB -0.268 40.544 40.800 0.020 0.000 1.382 130 D HN -0.111 nan 8.370 nan 0.000 0.444 131 D N -0.821 119.598 120.400 0.031 0.000 2.390 131 D HA -0.118 4.496 4.640 -0.044 0.000 0.235 131 D C 0.838 177.164 176.300 0.043 0.000 1.040 131 D CA 0.536 54.561 54.000 0.041 0.000 0.923 131 D CB -0.290 40.533 40.800 0.039 0.000 0.886 131 D HN 0.274 nan 8.370 nan 0.000 0.532 132 S N -0.455 115.268 115.700 0.039 0.000 2.524 132 S HA 0.022 4.466 4.470 -0.044 0.000 0.216 132 S C 0.880 175.509 174.600 0.047 0.000 0.987 132 S CA -0.598 57.625 58.200 0.039 0.000 0.909 132 S CB -0.241 62.977 63.200 0.031 0.000 0.781 132 S HN 0.161 nan 8.310 nan 0.000 0.521 133 L N 3.514 124.771 121.223 0.056 0.000 2.375 133 L HA 0.385 4.699 4.340 -0.044 0.000 0.276 133 L C 0.204 177.124 176.870 0.083 0.000 1.162 133 L CA -0.307 54.576 54.840 0.072 0.000 0.991 133 L CB -0.184 41.924 42.059 0.082 0.000 1.315 133 L HN 0.290 nan 8.230 nan 0.000 0.431 134 E N 5.780 126.024 120.200 0.073 0.000 2.729 134 E HA -0.024 4.299 4.350 -0.044 0.000 0.246 134 E C -2.089 174.569 176.600 0.097 0.000 0.984 134 E CA -1.079 55.364 56.400 0.072 0.000 0.951 134 E CB 0.460 30.188 29.700 0.046 0.000 0.914 134 E HN 0.417 nan 8.360 nan 0.000 0.509 135 P HA -0.032 nan 4.420 nan 0.000 0.272 135 P C 0.045 177.432 177.300 0.145 0.000 1.230 135 P CA -0.237 62.952 63.100 0.148 0.000 0.788 135 P CB 0.391 32.166 31.700 0.124 0.000 0.949 136 F N 1.822 121.802 119.950 0.050 0.000 2.063 136 F HA -0.275 4.226 4.527 -0.044 0.000 0.298 136 F C 1.970 177.755 175.800 -0.025 0.000 1.109 136 F CA 1.691 59.672 58.000 -0.031 0.000 1.212 136 F CB -0.759 38.120 39.000 -0.202 0.000 0.973 136 F HN 0.207 nan 8.300 nan 0.000 0.480 137 F N 1.361 121.247 119.950 -0.106 0.000 2.171 137 F HA -0.198 4.303 4.527 -0.043 0.000 0.300 137 F C 2.394 178.083 175.800 -0.185 0.000 1.090 137 F CA 2.056 59.944 58.000 -0.187 0.000 1.293 137 F CB -0.696 38.264 39.000 -0.067 0.000 1.013 137 F HN 0.021 nan 8.300 nan 0.000 0.486 138 D N -0.586 119.825 120.400 0.019 0.000 2.123 138 D HA -0.170 4.443 4.640 -0.044 0.000 0.196 138 D C 2.391 178.601 176.300 -0.150 0.000 0.992 138 D CA 1.685 55.674 54.000 -0.019 0.000 0.833 138 D CB -0.238 40.595 40.800 0.056 0.000 0.954 138 D HN 0.267 nan 8.370 nan 0.000 0.455 139 S N 0.918 116.487 115.700 -0.217 0.000 2.348 139 S HA -0.157 4.287 4.470 -0.044 0.000 0.221 139 S C 1.948 176.325 174.600 -0.372 0.000 1.033 139 S CA 0.452 58.496 58.200 -0.260 0.000 1.010 139 S CB -0.395 62.638 63.200 -0.278 0.000 0.891 139 S HN 0.159 nan 8.310 nan 0.000 0.442 140 L N 2.064 122.915 121.223 -0.621 0.000 2.043 140 L HA -0.097 4.216 4.340 -0.044 0.000 0.212 140 L C 2.149 178.749 176.870 -0.451 0.000 1.075 140 L CA 1.709 56.172 54.840 -0.629 0.000 0.752 140 L CB -0.764 40.770 42.059 -0.876 0.000 0.891 140 L HN 0.164 nan 8.230 nan 0.000 0.432 141 V N -0.699 118.941 119.914 -0.458 0.000 2.453 141 V HA -0.230 3.864 4.120 -0.044 0.000 0.247 141 V C 2.594 178.602 176.094 -0.143 0.000 1.048 141 V CA 1.764 63.895 62.300 -0.281 0.000 1.049 141 V CB -0.606 31.089 31.823 -0.213 0.000 0.672 141 V HN 0.437 nan 8.190 nan 0.000 0.457 142 K N -0.197 120.122 120.400 -0.135 0.000 2.025 142 K HA -0.169 4.125 4.320 -0.044 0.000 0.207 142 K C 2.230 178.781 176.600 -0.081 0.000 1.049 142 K CA 1.547 57.788 56.287 -0.077 0.000 0.933 142 K CB -0.146 32.315 32.500 -0.066 0.000 0.714 142 K HN 0.490 nan 8.250 nan 0.000 0.438 143 Q N -0.013 119.712 119.800 -0.125 0.000 2.378 143 Q HA -0.044 4.270 4.340 -0.044 0.000 0.205 143 Q C 0.930 176.842 176.000 -0.147 0.000 0.954 143 Q CA 0.973 56.703 55.803 -0.122 0.000 0.901 143 Q CB 0.427 29.086 28.738 -0.132 0.000 0.981 143 Q HN 0.381 nan 8.270 nan 0.000 0.483 144 T N -4.247 110.213 114.554 -0.156 0.000 2.678 144 T HA 0.245 4.569 4.350 -0.044 0.000 0.260 144 T C 0.180 174.831 174.700 -0.081 0.000 0.932 144 T CA -0.709 61.279 62.100 -0.185 0.000 1.043 144 T CB 0.714 69.487 68.868 -0.158 0.000 1.413 144 T HN 0.112 nan 8.240 nan 0.000 0.568 145 H N -1.238 117.796 119.070 -0.060 0.000 2.594 145 H HA 0.448 4.978 4.556 -0.044 0.000 0.279 145 H C 0.010 175.316 175.328 -0.037 0.000 1.042 145 H CA -0.591 55.433 56.048 -0.040 0.000 1.177 145 H CB 0.593 30.342 29.762 -0.021 0.000 1.524 145 H HN 0.190 nan 8.280 nan 0.000 0.537 146 V N 3.848 123.786 119.914 0.040 0.000 2.557 146 V HA -0.024 4.069 4.120 -0.044 0.000 0.301 146 V C -1.854 174.249 176.094 0.014 0.000 1.026 146 V CA -1.156 61.148 62.300 0.007 0.000 1.137 146 V CB 0.314 32.089 31.823 -0.079 0.000 0.917 146 V HN 0.177 nan 8.190 nan 0.000 0.484 147 P HA 0.046 nan 4.420 nan 0.000 0.268 147 P C -0.172 177.222 177.300 0.157 0.000 1.205 147 P CA -0.225 62.931 63.100 0.092 0.000 0.771 147 P CB 0.268 32.028 31.700 0.099 0.000 0.858 148 N N 3.389 122.193 118.700 0.174 0.000 2.671 148 N HA 0.237 4.950 4.740 -0.044 0.000 0.274 148 N C -0.975 174.755 175.510 0.366 0.000 1.188 148 N CA 0.292 53.531 53.050 0.315 0.000 1.065 148 N CB -1.058 37.575 38.487 0.243 0.000 1.415 148 N HN 0.368 nan 8.380 nan 0.000 0.511 149 L N 2.762 124.273 121.223 0.481 0.000 2.781 149 L HA 0.469 4.783 4.340 -0.044 0.000 0.256 149 L C -1.925 175.156 176.870 0.353 0.000 0.930 149 L CA -0.846 54.151 54.840 0.262 0.000 0.967 149 L CB 0.681 42.830 42.059 0.150 0.000 1.551 149 L HN 0.270 nan 8.230 nan 0.000 0.445 150 F N 1.817 121.774 119.950 0.012 0.000 2.686 150 F HA 0.915 5.415 4.527 -0.045 0.000 0.311 150 F C -1.253 174.517 175.800 -0.050 0.000 1.128 150 F CA -0.314 57.671 58.000 -0.025 0.000 0.946 150 F CB 1.775 40.676 39.000 -0.166 0.000 1.336 150 F HN 0.456 nan 8.300 nan 0.000 0.457 151 S N 1.706 117.454 115.700 0.079 0.000 2.546 151 S HA 0.839 5.282 4.470 -0.044 0.000 0.274 151 S C -1.665 172.954 174.600 0.032 0.000 1.121 151 S CA -0.871 57.247 58.200 -0.137 0.000 0.887 151 S CB 1.867 64.833 63.200 -0.390 0.000 1.094 151 S HN 0.886 nan 8.310 nan 0.000 0.474 152 L N 1.779 122.971 121.223 -0.052 0.000 2.346 152 L HA 0.608 4.922 4.340 -0.044 0.000 0.276 152 L C -0.364 176.523 176.870 0.028 0.000 1.006 152 L CA -0.472 54.384 54.840 0.026 0.000 0.817 152 L CB 2.020 44.109 42.059 0.051 0.000 1.272 152 L HN 0.775 nan 8.230 nan 0.000 0.421 153 Q N 4.525 124.387 119.800 0.103 0.000 2.347 153 Q HA 0.503 4.816 4.340 -0.044 0.000 0.265 153 Q C -1.789 174.178 176.000 -0.056 0.000 1.024 153 Q CA -0.532 55.347 55.803 0.127 0.000 0.731 153 Q CB 1.466 30.334 28.738 0.217 0.000 1.245 153 Q HN 0.614 nan 8.270 nan 0.000 0.472 154 L N 3.126 124.252 121.223 -0.160 0.000 2.295 154 L HA 0.605 4.919 4.340 -0.044 0.000 0.285 154 L C -0.581 176.213 176.870 -0.128 0.000 1.035 154 L CA -0.869 53.721 54.840 -0.417 0.000 0.806 154 L CB 1.481 43.066 42.059 -0.790 0.000 1.214 154 L HN 0.643 nan 8.230 nan 0.000 0.426 155 c N 1.899 120.505 118.600 0.010 0.000 2.456 155 c HA 0.775 5.319 4.570 -0.044 0.000 0.325 155 c C 0.987 175.185 174.090 0.179 0.000 1.217 155 c CA -0.666 55.716 56.329 0.088 0.000 1.687 155 c CB 1.185 43.731 42.510 0.061 0.000 2.270 155 c HN 0.969 nan 8.230 nan 0.000 0.499 156 G N 0.710 109.580 108.800 0.116 0.000 2.531 156 G HA2 0.657 4.591 3.960 -0.044 0.000 0.281 156 G HA3 0.657 4.591 3.960 -0.044 0.000 0.281 156 G C -0.177 174.765 174.900 0.070 0.000 1.382 156 G CA 0.094 45.261 45.100 0.112 0.000 1.045 156 G HN 1.124 nan 8.290 nan 0.000 0.533 172 G N -0.766 108.076 108.800 0.070 0.000 2.333 172 G HA2 0.590 4.524 3.960 -0.044 0.000 0.288 172 G HA3 0.590 4.524 3.960 -0.044 0.000 0.288 172 G C -1.195 173.703 174.900 -0.003 0.000 1.286 172 G CA 0.775 45.882 45.100 0.011 0.000 0.865 172 G HN 1.598 nan 8.290 nan 0.000 0.506 173 S N -1.238 114.463 115.700 0.001 0.000 2.541 173 S HA 0.736 5.180 4.470 -0.044 0.000 0.280 173 S C -0.550 174.080 174.600 0.050 0.000 1.112 173 S CA -0.583 57.632 58.200 0.026 0.000 0.925 173 S CB 2.035 65.258 63.200 0.039 0.000 1.067 173 S HN 1.124 nan 8.310 nan 0.000 0.479 174 M N 3.870 123.502 119.600 0.053 0.000 2.043 174 M HA 0.437 4.891 4.480 -0.044 0.000 0.322 174 M C -1.690 174.678 176.300 0.113 0.000 0.962 174 M CA -0.892 54.453 55.300 0.076 0.000 0.927 174 M CB 0.364 32.975 32.600 0.019 0.000 1.466 174 M HN 0.610 nan 8.290 nan 0.000 0.412 175 I N 6.549 127.215 120.570 0.160 0.000 2.308 175 I HA 0.186 4.329 4.170 -0.044 0.000 0.293 175 I C 0.078 176.318 176.117 0.205 0.000 1.078 175 I CA -0.379 61.020 61.300 0.165 0.000 1.292 175 I CB -0.204 37.905 38.000 0.181 0.000 1.423 175 I HN 0.589 nan 8.210 nan 0.000 0.493 176 I N 5.782 126.468 120.570 0.193 0.000 2.379 176 I HA 0.281 4.425 4.170 -0.044 0.000 0.290 176 I C 1.300 177.559 176.117 0.236 0.000 1.063 176 I CA 0.237 61.694 61.300 0.262 0.000 1.351 176 I CB 0.253 38.379 38.000 0.211 0.000 1.410 176 I HN 0.882 nan 8.210 nan 0.000 0.505 177 G N 4.335 113.317 108.800 0.303 0.000 2.179 177 G HA2 -0.071 3.863 3.960 -0.044 0.000 0.220 177 G HA3 -0.071 3.863 3.960 -0.044 0.000 0.220 177 G C 0.329 175.328 174.900 0.166 0.000 0.990 177 G CA -0.165 45.069 45.100 0.223 0.000 0.646 177 G HN 1.170 nan 8.290 nan 0.000 0.517 178 G N -1.167 107.727 108.800 0.157 0.000 2.427 178 G HA2 0.608 4.542 3.960 -0.044 0.000 0.306 178 G HA3 0.608 4.542 3.960 -0.044 0.000 0.306 178 G C -1.501 173.454 174.900 0.091 0.000 1.280 178 G CA -0.376 44.789 45.100 0.109 0.000 0.837 178 G HN 0.745 nan 8.290 nan 0.000 0.482 179 I N 0.365 120.967 120.570 0.053 0.000 2.474 179 I HA 0.375 4.519 4.170 -0.044 0.000 0.294 179 I C -1.364 174.716 176.117 -0.061 0.000 1.005 179 I CA -0.559 60.767 61.300 0.044 0.000 1.113 179 I CB 2.320 40.298 38.000 -0.038 0.000 1.289 179 I HN 0.435 nan 8.210 nan 0.000 0.436 180 D N 3.757 124.177 120.400 0.033 0.000 2.441 180 D HA 0.239 4.853 4.640 -0.044 0.000 0.231 180 D C 0.961 177.166 176.300 -0.158 0.000 1.073 180 D CA -0.245 53.715 54.000 -0.067 0.000 0.850 180 D CB 0.648 41.442 40.800 -0.011 0.000 1.062 180 D HN 0.397 nan 8.370 nan 0.000 0.524 181 H N 1.593 120.658 119.070 -0.008 0.000 2.545 181 H HA -0.062 4.468 4.556 -0.044 0.000 0.282 181 H C 1.674 176.746 175.328 -0.427 0.000 1.020 181 H CA 1.042 56.958 56.048 -0.221 0.000 1.243 181 H CB 0.192 29.855 29.762 -0.166 0.000 1.377 181 H HN 0.397 nan 8.280 nan 0.000 0.581 182 S N 0.153 115.750 115.700 -0.171 0.000 2.562 182 S HA 0.055 4.498 4.470 -0.044 0.000 0.221 182 S C 1.784 176.254 174.600 -0.217 0.000 0.975 182 S CA -0.044 58.050 58.200 -0.177 0.000 0.918 182 S CB -0.267 62.875 63.200 -0.096 0.000 0.772 182 S HN 0.266 nan 8.310 nan 0.000 0.531 183 L N 0.401 121.443 121.223 -0.301 0.000 2.567 183 L HA 0.352 4.666 4.340 -0.044 0.000 0.225 183 L C 0.148 176.846 176.870 -0.287 0.000 1.119 183 L CA -0.229 54.413 54.840 -0.330 0.000 0.871 183 L CB -0.158 41.595 42.059 -0.509 0.000 1.036 183 L HN 0.571 nan 8.230 nan 0.000 0.459 184 Y N -2.197 117.884 120.300 -0.365 0.000 2.562 184 Y HA 0.643 5.166 4.550 -0.045 0.000 0.345 184 Y C -0.188 175.652 175.900 -0.100 0.000 1.045 184 Y CA -1.513 56.467 58.100 -0.201 0.000 1.028 184 Y CB 0.804 39.179 38.460 -0.141 0.000 1.297 184 Y HN -0.065 nan 8.280 nan 0.000 0.463 185 T N -0.454 114.112 114.554 0.020 0.000 2.948 185 T HA 0.806 5.130 4.350 -0.044 0.000 0.285 185 T C 0.560 175.330 174.700 0.117 0.000 1.019 185 T CA -0.167 61.906 62.100 -0.045 0.000 1.013 185 T CB 0.989 69.798 68.868 -0.098 0.000 1.117 185 T HN 2.227 nan 8.240 nan 0.000 0.533 186 G N 1.048 109.885 108.800 0.063 0.000 2.697 186 G HA2 -0.069 3.864 3.960 -0.044 0.000 0.240 186 G HA3 -0.069 3.864 3.960 -0.044 0.000 0.240 186 G C -0.188 174.837 174.900 0.208 0.000 1.346 186 G CA -0.264 44.910 45.100 0.123 0.000 0.887 186 G HN 1.156 nan 8.290 nan 0.000 0.569 187 S N -0.748 115.055 115.700 0.171 0.000 2.617 187 S HA 0.653 5.097 4.470 -0.044 0.000 0.283 187 S C 0.556 175.140 174.600 -0.026 0.000 1.189 187 S CA -0.585 57.653 58.200 0.063 0.000 1.036 187 S CB 1.359 64.482 63.200 -0.128 0.000 1.014 187 S HN 0.632 nan 8.310 nan 0.000 0.522 188 L N 1.876 122.983 121.223 -0.193 0.000 2.349 188 L HA 0.338 4.652 4.340 -0.044 0.000 0.275 188 L C -1.094 175.400 176.870 -0.628 0.000 1.115 188 L CA -0.173 54.420 54.840 -0.412 0.000 0.820 188 L CB 0.500 42.252 42.059 -0.513 0.000 1.135 188 L HN 0.644 nan 8.230 nan 0.000 0.445 189 W N 2.639 123.563 121.300 -0.627 0.000 2.532 189 W HA 0.441 5.074 4.660 -0.045 0.000 0.321 189 W C -0.726 175.245 176.519 -0.914 0.000 1.037 189 W CA -0.293 56.562 57.345 -0.816 0.000 1.220 189 W CB 0.948 29.585 29.460 -1.371 0.000 1.361 189 W HN 0.201 nan 8.180 nan 0.000 0.468 190 Y N 1.583 121.792 120.300 -0.152 0.000 2.342 190 Y HA 0.531 5.055 4.550 -0.042 0.000 0.334 190 Y C 0.631 176.753 175.900 0.370 0.000 1.067 190 Y CA -0.667 57.465 58.100 0.053 0.000 1.128 190 Y CB 2.044 40.504 38.460 -0.001 0.000 1.200 190 Y HN 0.168 nan 8.280 nan 0.000 0.464 191 T N 4.733 119.626 114.554 0.565 0.000 2.856 191 T HA 0.495 4.819 4.350 -0.044 0.000 0.283 191 T C -2.859 172.020 174.700 0.300 0.000 1.008 191 T CA -2.661 59.718 62.100 0.466 0.000 0.997 191 T CB 1.039 70.139 68.868 0.387 0.000 0.992 191 T HN 0.241 nan 8.240 nan 0.000 0.454 192 P HA 0.261 nan 4.420 nan 0.000 0.268 192 P C -0.506 176.903 177.300 0.182 0.000 1.205 192 P CA -0.152 63.053 63.100 0.176 0.000 0.771 192 P CB 0.240 32.024 31.700 0.139 0.000 0.858 193 I N 3.562 124.245 120.570 0.189 0.000 2.396 193 I HA 0.152 4.296 4.170 -0.044 0.000 0.289 193 I C 1.982 178.203 176.117 0.173 0.000 1.056 193 I CA -0.088 61.345 61.300 0.221 0.000 1.365 193 I CB 0.677 38.845 38.000 0.280 0.000 1.407 193 I HN 0.455 nan 8.210 nan 0.000 0.509 194 R N 5.387 126.001 120.500 0.189 0.000 2.062 194 R HA 0.069 4.383 4.340 -0.044 0.000 0.231 194 R C 0.808 177.183 176.300 0.125 0.000 1.136 194 R CA 1.204 57.396 56.100 0.154 0.000 0.948 194 R CB 0.347 30.755 30.300 0.181 0.000 0.845 194 R HN 0.555 nan 8.270 nan 0.000 0.430 195 R N 0.461 121.080 120.500 0.198 0.000 2.604 195 R HA 0.135 4.448 4.340 -0.044 0.000 0.281 195 R C -1.414 175.004 176.300 0.198 0.000 1.020 195 R CA -0.441 55.721 56.100 0.104 0.000 0.899 195 R CB 1.877 32.136 30.300 -0.068 0.000 1.205 195 R HN 0.169 nan 8.270 nan 0.000 0.450 196 E N 4.763 124.891 120.200 -0.121 0.000 1.802 196 E HA 0.048 4.372 4.350 -0.044 0.000 0.265 196 E C 0.001 176.500 176.600 -0.168 0.000 1.168 196 E CA -0.005 56.023 56.400 -0.620 0.000 1.033 196 E CB 0.258 29.221 29.700 -1.227 0.000 1.095 196 E HN 0.507 nan 8.360 nan 0.000 0.436 197 W N 1.685 122.897 121.300 -0.145 0.000 5.056 197 W HA 0.160 4.794 4.660 -0.043 0.000 0.174 197 W C -0.174 176.312 176.519 -0.055 0.000 2.712 197 W CA -0.236 57.085 57.345 -0.039 0.000 2.038 197 W CB -0.483 28.953 29.460 -0.040 0.000 1.247 197 W HN 0.065 nan 8.180 nan 0.000 0.926 198 Y N 0.793 120.687 120.300 -0.677 0.000 2.289 198 Y HA 0.292 4.816 4.550 -0.044 0.000 0.332 198 Y C -0.055 175.722 175.900 -0.204 0.000 1.324 198 Y CA -0.323 57.476 58.100 -0.502 0.000 1.478 198 Y CB 0.142 38.164 38.460 -0.731 0.000 1.378 198 Y HN -0.200 nan 8.280 nan 0.000 0.558 199 Y N 0.968 121.443 120.300 0.292 0.000 2.568 199 Y HA 0.096 4.620 4.550 -0.043 0.000 0.338 199 Y C 0.354 176.391 175.900 0.228 0.000 1.245 199 Y CA -0.306 57.990 58.100 0.327 0.000 1.667 199 Y CB -0.275 38.406 38.460 0.369 0.000 1.568 199 Y HN 0.411 nan 8.280 nan 0.000 0.471 200 E N 3.058 123.447 120.200 0.315 0.000 2.229 200 E HA 0.450 4.773 4.350 -0.044 0.000 0.283 200 E C -0.822 175.925 176.600 0.246 0.000 1.030 200 E CA -0.646 55.906 56.400 0.254 0.000 0.836 200 E CB 0.832 30.756 29.700 0.372 0.000 1.068 200 E HN 0.413 nan 8.360 nan 0.000 0.401 201 V N 1.805 121.829 119.914 0.184 0.000 3.113 201 V HA 0.628 4.722 4.120 -0.044 0.000 0.316 201 V C -0.382 175.775 176.094 0.105 0.000 1.125 201 V CA -1.008 61.381 62.300 0.148 0.000 1.026 201 V CB 1.656 33.558 31.823 0.132 0.000 1.080 201 V HN 0.644 nan 8.190 nan 0.000 0.444 202 I N 2.085 122.698 120.570 0.071 0.000 2.382 202 I HA 0.459 4.603 4.170 -0.044 0.000 0.286 202 I C -0.542 175.570 176.117 -0.009 0.000 1.002 202 I CA -0.421 60.912 61.300 0.055 0.000 1.135 202 I CB 1.663 39.706 38.000 0.071 0.000 1.288 202 I HN 0.515 nan 8.210 nan 0.000 0.448 203 I N 6.937 127.504 120.570 -0.005 0.000 2.371 203 I HA 0.082 4.226 4.170 -0.044 0.000 0.290 203 I C 1.132 177.245 176.117 -0.006 0.000 1.028 203 I CA -0.137 61.120 61.300 -0.072 0.000 1.345 203 I CB 1.377 39.317 38.000 -0.100 0.000 1.407 203 I HN 0.487 nan 8.210 nan 0.000 0.501 204 V N 2.807 122.684 119.914 -0.063 0.000 3.605 204 V HA 0.428 4.522 4.120 -0.044 0.000 0.284 204 V C 0.467 176.533 176.094 -0.047 0.000 1.386 204 V CA -0.051 62.247 62.300 -0.005 0.000 1.053 204 V CB -0.064 31.741 31.823 -0.031 0.000 0.857 204 V HN 0.879 nan 8.190 nan 0.000 0.436 205 R N -0.303 120.077 120.500 -0.200 0.000 2.725 205 R HA 0.632 4.945 4.340 -0.044 0.000 0.254 205 R C -2.505 173.539 176.300 -0.426 0.000 1.076 205 R CA -0.314 55.593 56.100 -0.321 0.000 0.940 205 R CB 2.527 32.489 30.300 -0.564 0.000 1.260 205 R HN 0.073 nan 8.270 nan 0.000 0.466 206 V N 2.819 122.442 119.914 -0.485 0.000 2.656 206 V HA 0.522 4.615 4.120 -0.044 0.000 0.307 206 V C -0.691 175.325 176.094 -0.130 0.000 1.051 206 V CA -0.738 61.355 62.300 -0.346 0.000 0.893 206 V CB 2.040 33.539 31.823 -0.541 0.000 0.999 206 V HN 0.753 nan 8.190 nan 0.000 0.426 207 E N 4.139 124.316 120.200 -0.039 0.000 2.293 207 E HA 0.588 4.912 4.350 -0.044 0.000 0.270 207 E C -1.561 175.044 176.600 0.009 0.000 0.879 207 E CA -0.855 55.545 56.400 0.000 0.000 0.756 207 E CB 2.874 32.608 29.700 0.057 0.000 1.208 207 E HN 0.369 nan 8.360 nan 0.000 0.428 208 I N 2.986 123.566 120.570 0.017 0.000 2.382 208 I HA 0.191 4.335 4.170 -0.044 0.000 0.285 208 I C -0.028 176.120 176.117 0.052 0.000 1.007 208 I CA -0.638 60.683 61.300 0.036 0.000 1.142 208 I CB 0.791 38.805 38.000 0.023 0.000 1.289 208 I HN 0.595 nan 8.210 nan 0.000 0.453 209 N N 5.146 123.891 118.700 0.075 0.000 2.727 209 N HA -0.207 4.506 4.740 -0.044 0.000 0.249 209 N C 1.174 176.717 175.510 0.055 0.000 1.048 209 N CA 1.349 54.443 53.050 0.073 0.000 0.714 209 N CB -0.747 37.784 38.487 0.074 0.000 0.959 209 N HN 1.131 nan 8.380 nan 0.000 0.544 210 G N -1.095 107.737 108.800 0.054 0.000 2.225 210 G HA2 -0.367 3.567 3.960 -0.044 0.000 0.254 210 G HA3 -0.367 3.567 3.960 -0.044 0.000 0.254 210 G C -0.082 174.838 174.900 0.032 0.000 0.988 210 G CA 0.645 45.775 45.100 0.050 0.000 0.625 210 G HN 0.668 nan 8.290 nan 0.000 0.527 211 Q N 0.945 120.759 119.800 0.023 0.000 2.303 211 Q HA 0.486 4.800 4.340 -0.044 0.000 0.257 211 Q C -0.461 175.537 176.000 -0.004 0.000 0.941 211 Q CA -0.647 55.161 55.803 0.008 0.000 0.931 211 Q CB 0.762 29.505 28.738 0.008 0.000 1.215 211 Q HN 0.275 nan 8.270 nan 0.000 0.437 212 D N 3.095 123.482 120.400 -0.021 0.000 2.424 212 D HA -0.061 4.552 4.640 -0.044 0.000 0.244 212 D C 0.559 176.857 176.300 -0.004 0.000 1.134 212 D CA -0.121 53.858 54.000 -0.035 0.000 0.881 212 D CB 0.901 41.663 40.800 -0.064 0.000 1.191 212 D HN 0.570 nan 8.370 nan 0.000 0.445 213 L N 3.330 124.567 121.223 0.024 0.000 2.549 213 L HA 0.057 4.370 4.340 -0.044 0.000 0.229 213 L C 0.720 177.626 176.870 0.059 0.000 1.158 213 L CA 0.863 55.738 54.840 0.059 0.000 0.842 213 L CB -1.000 41.137 42.059 0.130 0.000 0.952 213 L HN 0.631 nan 8.230 nan 0.000 0.452 214 K N 0.607 121.037 120.400 0.049 0.000 4.418 214 K HA -0.226 4.068 4.320 -0.044 0.000 0.285 214 K C -0.454 176.137 176.600 -0.015 0.000 0.874 214 K CA 0.672 56.967 56.287 0.013 0.000 0.844 214 K CB -0.887 31.607 32.500 -0.010 0.000 1.691 214 K HN 0.339 nan 8.250 nan 0.000 0.433 215 M N 0.079 119.655 119.600 -0.041 0.000 2.667 215 M HA 0.210 4.664 4.480 -0.044 0.000 0.286 215 M C -0.273 175.883 176.300 -0.241 0.000 1.270 215 M CA -1.078 54.111 55.300 -0.185 0.000 0.826 215 M CB 1.450 33.847 32.600 -0.337 0.000 1.743 215 M HN 0.084 nan 8.290 nan 0.000 0.460 216 D N 1.321 121.576 120.400 -0.241 0.000 2.434 216 D HA 0.036 4.650 4.640 -0.044 0.000 0.252 216 D C 1.130 177.246 176.300 -0.308 0.000 1.185 216 D CA -0.091 53.794 54.000 -0.193 0.000 0.886 216 D CB 1.071 41.788 40.800 -0.138 0.000 1.148 216 D HN 0.833 nan 8.370 nan 0.000 0.483 217 c N 3.704 122.212 118.600 -0.153 0.000 2.409 217 c HA -0.029 4.515 4.570 -0.044 0.000 0.288 217 c C 2.183 176.264 174.090 -0.014 0.000 1.395 217 c CA -0.046 56.267 56.329 -0.026 0.000 1.792 217 c CB -0.705 41.900 42.510 0.158 0.000 1.847 217 c HN 0.630 nan 8.230 nan 0.000 0.534 218 K N 0.726 121.107 120.400 -0.032 0.000 2.103 218 K HA -0.121 4.173 4.320 -0.044 0.000 0.207 218 K C 2.235 178.845 176.600 0.018 0.000 1.048 218 K CA 1.599 57.916 56.287 0.051 0.000 0.930 218 K CB -0.121 32.425 32.500 0.076 0.000 0.716 218 K HN 0.514 nan 8.250 nan 0.000 0.444 219 E N -0.187 119.917 120.200 -0.161 0.000 2.204 219 E HA -0.177 4.147 4.350 -0.044 0.000 0.195 219 E C 1.772 178.329 176.600 -0.071 0.000 0.990 219 E CA 1.240 57.528 56.400 -0.187 0.000 0.821 219 E CB -0.160 29.340 29.700 -0.334 0.000 0.750 219 E HN 0.528 nan 8.360 nan 0.000 0.477 220 Y N 0.643 120.968 120.300 0.042 0.000 2.373 220 Y HA -0.044 4.481 4.550 -0.043 0.000 0.293 220 Y C 1.511 177.441 175.900 0.050 0.000 1.129 220 Y CA 0.461 58.581 58.100 0.033 0.000 1.226 220 Y CB 0.191 38.654 38.460 0.005 0.000 1.000 220 Y HN -0.001 nan 8.280 nan 0.000 0.549 221 N N -0.702 118.127 118.700 0.215 0.000 2.273 221 N HA -0.043 4.670 4.740 -0.044 0.000 0.231 221 N C -0.700 174.895 175.510 0.142 0.000 1.134 221 N CA -0.153 52.996 53.050 0.165 0.000 0.856 221 N CB -0.159 38.432 38.487 0.174 0.000 1.068 221 N HN 0.196 nan 8.380 nan 0.000 0.510 222 Y N 2.989 123.268 120.300 -0.036 0.000 2.802 222 Y HA -0.039 4.485 4.550 -0.044 0.000 0.351 222 Y C 1.041 176.805 175.900 -0.227 0.000 1.237 222 Y CA 0.419 58.393 58.100 -0.210 0.000 1.599 222 Y CB -0.343 37.989 38.460 -0.214 0.000 1.214 222 Y HN 0.180 nan 8.280 nan 0.000 0.520 223 D N 2.040 122.080 120.400 -0.600 0.000 3.801 223 D HA -0.215 4.398 4.640 -0.044 0.000 0.209 223 D C -0.786 175.535 176.300 0.036 0.000 0.969 223 D CA 2.109 55.908 54.000 -0.334 0.000 2.271 223 D CB -1.082 39.426 40.800 -0.486 0.000 1.187 223 D HN 0.741 nan 8.370 nan 0.000 0.487 224 K N -1.069 119.321 120.400 -0.018 0.000 2.711 224 K HA 0.686 4.980 4.320 -0.044 0.000 0.294 224 K C -1.642 174.956 176.600 -0.004 0.000 1.037 224 K CA -0.807 55.515 56.287 0.059 0.000 0.858 224 K CB 1.358 33.898 32.500 0.067 0.000 1.521 224 K HN 0.045 nan 8.250 nan 0.000 0.386 225 S N 1.117 116.833 115.700 0.028 0.000 2.561 225 S HA 0.627 5.071 4.470 -0.044 0.000 0.303 225 S C -0.474 174.127 174.600 0.001 0.000 1.110 225 S CA -0.860 57.343 58.200 0.005 0.000 1.034 225 S CB 0.505 63.728 63.200 0.040 0.000 1.010 225 S HN 0.567 nan 8.310 nan 0.000 0.482 226 I N -0.490 120.057 120.570 -0.039 0.000 2.892 226 I HA 0.797 4.941 4.170 -0.044 0.000 0.306 226 I C -1.181 174.991 176.117 0.091 0.000 1.078 226 I CA -1.272 60.034 61.300 0.010 0.000 1.032 226 I CB 1.816 39.729 38.000 -0.146 0.000 1.229 226 I HN 0.241 nan 8.210 nan 0.000 0.435 227 V N 2.819 122.855 119.914 0.203 0.000 2.350 227 V HA 0.374 4.468 4.120 -0.044 0.000 0.276 227 V C -0.949 175.298 176.094 0.255 0.000 1.028 227 V CA 0.094 62.529 62.300 0.226 0.000 0.860 227 V CB 0.779 32.753 31.823 0.251 0.000 0.990 227 V HN 0.774 nan 8.190 nan 0.000 0.453 228 D N 2.795 123.299 120.400 0.174 0.000 2.476 228 D HA 0.265 4.879 4.640 -0.044 0.000 0.251 228 D C 1.057 177.422 176.300 0.109 0.000 1.291 228 D CA -0.092 53.995 54.000 0.146 0.000 0.939 228 D CB 1.918 42.786 40.800 0.113 0.000 1.221 228 D HN 0.439 nan 8.370 nan 0.000 0.567 229 S N 1.435 117.187 115.700 0.088 0.000 2.474 229 S HA -0.002 4.442 4.470 -0.044 0.000 0.235 229 S C 1.890 176.528 174.600 0.063 0.000 0.997 229 S CA 0.555 58.795 58.200 0.067 0.000 0.949 229 S CB 0.057 63.265 63.200 0.013 0.000 0.766 229 S HN 0.444 nan 8.310 nan 0.000 0.517 230 G N 0.564 109.381 108.800 0.029 0.000 2.813 230 G HA2 0.206 4.140 3.960 -0.044 0.000 0.209 230 G HA3 0.206 4.140 3.960 -0.044 0.000 0.209 230 G C 0.288 175.192 174.900 0.008 0.000 1.150 230 G CA 0.131 45.219 45.100 -0.019 0.000 0.785 230 G HN 0.479 nan 8.290 nan 0.000 0.535 231 T N 0.242 114.823 114.554 0.045 0.000 2.867 231 T HA 0.395 4.719 4.350 -0.044 0.000 0.282 231 T C 1.290 176.030 174.700 0.067 0.000 1.000 231 T CA -0.311 61.818 62.100 0.048 0.000 1.042 231 T CB 1.948 70.843 68.868 0.045 0.000 0.973 231 T HN -0.034 nan 8.240 nan 0.000 0.465 232 T N 3.012 117.602 114.554 0.060 0.000 2.735 232 T HA 0.022 4.346 4.350 -0.044 0.000 0.256 232 T C 1.138 175.876 174.700 0.063 0.000 1.042 232 T CA 0.647 62.790 62.100 0.071 0.000 1.147 232 T CB -0.120 68.782 68.868 0.056 0.000 0.865 232 T HN 0.397 nan 8.240 nan 0.000 0.421 233 N N 0.997 119.718 118.700 0.034 0.000 2.317 233 N HA 0.235 4.949 4.740 -0.044 0.000 0.245 233 N C -0.662 174.856 175.510 0.014 0.000 1.294 233 N CA -0.335 52.720 53.050 0.009 0.000 0.924 233 N CB 0.177 38.650 38.487 -0.023 0.000 1.186 233 N HN 0.151 nan 8.380 nan 0.000 0.495 234 L N 1.591 122.809 121.223 -0.009 0.000 2.270 234 L HA 0.310 4.624 4.340 -0.044 0.000 0.286 234 L C -0.427 176.440 176.870 -0.006 0.000 1.059 234 L CA -0.404 54.435 54.840 -0.002 0.000 0.839 234 L CB -0.042 42.008 42.059 -0.014 0.000 1.221 234 L HN 0.335 nan 8.230 nan 0.000 0.431 235 R N 5.869 126.369 120.500 0.001 0.000 2.265 235 R HA 0.599 4.913 4.340 -0.044 0.000 0.319 235 R C -1.029 175.283 176.300 0.021 0.000 1.006 235 R CA -0.543 55.554 56.100 -0.005 0.000 0.880 235 R CB 1.502 31.786 30.300 -0.027 0.000 1.077 235 R HN 0.582 nan 8.270 nan 0.000 0.454 236 L N 3.977 125.238 121.223 0.063 0.000 2.341 236 L HA 0.546 4.860 4.340 -0.044 0.000 0.267 236 L C -2.294 174.638 176.870 0.102 0.000 1.009 236 L CA -2.806 52.100 54.840 0.110 0.000 0.819 236 L CB 2.138 44.314 42.059 0.196 0.000 1.323 236 L HN 0.281 nan 8.230 nan 0.000 0.425 237 P HA 0.031 nan 4.420 nan 0.000 0.269 237 P C -0.000 177.391 177.300 0.152 0.000 1.209 237 P CA -0.346 62.833 63.100 0.130 0.000 0.776 237 P CB 0.759 32.569 31.700 0.183 0.000 0.876 238 K N 4.278 124.752 120.400 0.125 0.000 2.044 238 K HA -0.280 4.014 4.320 -0.044 0.000 0.224 238 K C 1.422 178.106 176.600 0.140 0.000 1.056 238 K CA 2.338 58.697 56.287 0.120 0.000 0.962 238 K CB -0.727 31.822 32.500 0.080 0.000 0.730 238 K HN 0.273 nan 8.250 nan 0.000 0.453 239 K N -0.355 120.087 120.400 0.070 0.000 2.097 239 K HA -0.085 4.209 4.320 -0.044 0.000 0.206 239 K C 2.081 178.715 176.600 0.057 0.000 1.049 239 K CA 1.537 57.842 56.287 0.029 0.000 0.933 239 K CB -0.146 32.323 32.500 -0.051 0.000 0.717 239 K HN 0.044 nan 8.250 nan 0.000 0.442 240 V N 0.962 120.933 119.914 0.096 0.000 2.379 240 V HA -0.208 3.886 4.120 -0.044 0.000 0.245 240 V C 1.943 178.121 176.094 0.139 0.000 1.044 240 V CA 1.450 63.828 62.300 0.130 0.000 1.036 240 V CB -0.513 31.430 31.823 0.201 0.000 0.664 240 V HN 0.208 nan 8.190 nan 0.000 0.453 241 F N 1.475 121.452 119.950 0.044 0.000 2.126 241 F HA -0.172 4.328 4.527 -0.044 0.000 0.299 241 F C 2.456 178.275 175.800 0.032 0.000 1.096 241 F CA 1.849 59.875 58.000 0.042 0.000 1.255 241 F CB -0.153 38.875 39.000 0.047 0.000 0.997 241 F HN 0.141 nan 8.300 nan 0.000 0.479 242 E N 0.857 121.094 120.200 0.063 0.000 2.017 242 E HA -0.230 4.094 4.350 -0.044 0.000 0.193 242 E C 2.506 179.021 176.600 -0.142 0.000 0.997 242 E CA 1.326 57.693 56.400 -0.054 0.000 0.804 242 E CB -1.245 28.477 29.700 0.037 0.000 0.757 242 E HN 0.480 nan 8.360 nan 0.000 0.448 243 A N 1.792 124.569 122.820 -0.072 0.000 1.892 243 A HA -0.182 4.111 4.320 -0.044 0.000 0.218 243 A C 2.464 179.983 177.584 -0.109 0.000 1.188 243 A CA 2.645 54.641 52.037 -0.069 0.000 0.631 243 A CB -0.757 18.233 19.000 -0.016 0.000 0.822 243 A HN 0.294 nan 8.150 nan 0.000 0.447 244 A N -0.730 122.014 122.820 -0.127 0.000 1.877 244 A HA -0.001 4.293 4.320 -0.044 0.000 0.216 244 A C 2.247 179.692 177.584 -0.230 0.000 1.186 244 A CA 1.863 53.813 52.037 -0.145 0.000 0.620 244 A CB -1.005 17.918 19.000 -0.128 0.000 0.822 244 A HN 0.449 nan 8.150 nan 0.000 0.443 245 V N 0.595 120.268 119.914 -0.402 0.000 2.343 245 V HA -0.234 3.860 4.120 -0.044 0.000 0.247 245 V C 2.500 178.295 176.094 -0.498 0.000 1.051 245 V CA 2.080 64.068 62.300 -0.519 0.000 1.036 245 V CB -0.654 30.745 31.823 -0.706 0.000 0.654 245 V HN 0.417 nan 8.190 nan 0.000 0.451 246 K N 0.114 120.306 120.400 -0.346 0.000 2.063 246 K HA -0.158 4.136 4.320 -0.044 0.000 0.208 246 K C 2.491 178.964 176.600 -0.212 0.000 1.048 246 K CA 1.830 57.958 56.287 -0.264 0.000 0.928 246 K CB -0.854 31.546 32.500 -0.166 0.000 0.713 246 K HN 0.459 nan 8.250 nan 0.000 0.442 247 S N 0.775 116.378 115.700 -0.162 0.000 2.368 247 S HA -0.020 4.424 4.470 -0.044 0.000 0.224 247 S C 2.029 176.587 174.600 -0.071 0.000 1.029 247 S CA 0.631 58.776 58.200 -0.092 0.000 0.988 247 S CB -0.111 63.054 63.200 -0.058 0.000 0.838 247 S HN 0.221 nan 8.310 nan 0.000 0.462 248 I N 0.919 121.427 120.570 -0.103 0.000 2.394 248 I HA -0.136 4.008 4.170 -0.044 0.000 0.251 248 I C 2.514 178.616 176.117 -0.026 0.000 1.136 248 I CA 0.975 62.282 61.300 0.012 0.000 1.425 248 I CB -0.274 37.774 38.000 0.079 0.000 1.079 248 I HN 0.246 nan 8.210 nan 0.000 0.425 249 K N 1.203 121.408 120.400 -0.325 0.000 2.002 249 K HA -0.139 4.155 4.320 -0.044 0.000 0.209 249 K C 2.371 178.956 176.600 -0.024 0.000 1.048 249 K CA 1.552 57.688 56.287 -0.252 0.000 0.930 249 K CB -0.324 31.895 32.500 -0.467 0.000 0.714 249 K HN 0.269 nan 8.250 nan 0.000 0.438 250 A N 1.671 124.452 122.820 -0.065 0.000 1.903 250 A HA -0.246 4.047 4.320 -0.044 0.000 0.219 250 A C 2.390 179.979 177.584 0.009 0.000 1.191 250 A CA 2.311 54.333 52.037 -0.024 0.000 0.638 250 A CB -0.917 18.061 19.000 -0.037 0.000 0.823 250 A HN 0.400 nan 8.150 nan 0.000 0.451 251 A N -0.229 122.606 122.820 0.026 0.000 1.933 251 A HA -0.036 4.258 4.320 -0.044 0.000 0.218 251 A C 2.163 179.756 177.584 0.015 0.000 1.175 251 A CA 2.168 54.228 52.037 0.038 0.000 0.628 251 A CB -0.693 18.358 19.000 0.086 0.000 0.814 251 A HN 1.177 nan 8.150 nan 0.000 0.444 252 S N -0.345 115.383 115.700 0.048 0.000 2.574 252 S HA 0.149 4.593 4.470 -0.044 0.000 0.242 252 S C 1.237 175.897 174.600 0.099 0.000 0.982 252 S CA 0.544 58.735 58.200 -0.014 0.000 0.977 252 S CB -0.305 62.836 63.200 -0.099 0.000 0.814 252 S HN 0.700 nan 8.310 nan 0.000 0.464 253 S N 0.885 116.625 115.700 0.066 0.000 2.442 253 S HA -0.149 4.295 4.470 -0.044 0.000 0.236 253 S C 1.741 176.335 174.600 -0.009 0.000 1.007 253 S CA 1.421 59.652 58.200 0.051 0.000 0.965 253 S CB -1.333 61.880 63.200 0.023 0.000 0.773 253 S HN 0.572 nan 8.310 nan 0.000 0.504 254 T N 1.182 115.715 114.554 -0.035 0.000 2.969 254 T HA -0.034 4.290 4.350 -0.044 0.000 0.271 254 T C 0.349 174.993 174.700 -0.092 0.000 1.127 254 T CA 0.999 63.061 62.100 -0.062 0.000 1.102 254 T CB -0.317 68.506 68.868 -0.075 0.000 0.855 254 T HN 0.698 nan 8.240 nan 0.000 0.536 255 E N -0.601 119.522 120.200 -0.128 0.000 2.456 255 E HA 0.576 4.900 4.350 -0.044 0.000 0.276 255 E C -1.472 174.845 176.600 -0.471 0.000 0.981 255 E CA -1.083 55.158 56.400 -0.264 0.000 0.814 255 E CB 1.419 30.959 29.700 -0.268 0.000 1.382 255 E HN -0.188 nan 8.360 nan 0.000 0.459 256 K N 0.708 120.710 120.400 -0.663 0.000 2.316 256 K HA 0.611 4.905 4.320 -0.044 0.000 0.251 256 K C -1.644 174.373 176.600 -0.971 0.000 0.934 256 K CA -0.505 55.409 56.287 -0.623 0.000 0.802 256 K CB 0.797 33.150 32.500 -0.245 0.000 1.171 256 K HN 0.314 nan 8.250 nan 0.000 0.426 257 F N 1.089 121.011 119.950 -0.046 0.000 2.613 257 F HA 0.555 5.055 4.527 -0.046 0.000 0.314 257 F C -2.002 173.758 175.800 -0.067 0.000 1.075 257 F CA -2.551 55.312 58.000 -0.227 0.000 0.945 257 F CB 0.417 39.020 39.000 -0.661 0.000 1.310 257 F HN 0.315 nan 8.300 nan 0.000 0.467 258 P HA 0.132 nan 4.420 nan 0.000 0.269 258 P C 0.237 177.678 177.300 0.234 0.000 1.215 258 P CA -0.081 63.103 63.100 0.141 0.000 0.780 258 P CB 0.764 32.517 31.700 0.089 0.000 0.898 259 D N 1.591 122.150 120.400 0.265 0.000 2.264 259 D HA -0.083 4.531 4.640 -0.044 0.000 0.208 259 D C 1.991 178.460 176.300 0.281 0.000 0.966 259 D CA 1.218 55.431 54.000 0.355 0.000 0.864 259 D CB -0.281 40.685 40.800 0.277 0.000 0.933 259 D HN 0.571 nan 8.370 nan 0.000 0.499 260 G N 0.093 109.012 108.800 0.198 0.000 2.509 260 G HA2 -0.247 3.686 3.960 -0.044 0.000 0.218 260 G HA3 -0.247 3.686 3.960 -0.044 0.000 0.218 260 G C 1.333 176.327 174.900 0.157 0.000 1.124 260 G CA -0.007 45.188 45.100 0.160 0.000 0.776 260 G HN 0.240 nan 8.290 nan 0.000 0.547 261 F N 0.225 120.152 119.950 -0.038 0.000 2.128 261 F HA 0.086 4.586 4.527 -0.045 0.000 0.295 261 F C 1.993 177.690 175.800 -0.171 0.000 1.100 261 F CA 0.701 58.584 58.000 -0.195 0.000 1.260 261 F CB -0.254 38.477 39.000 -0.450 0.000 1.009 261 F HN 0.205 nan 8.300 nan 0.000 0.476 262 W N 0.597 121.876 121.300 -0.035 0.000 2.848 262 W HA 0.061 4.695 4.660 -0.043 0.000 0.241 262 W C 1.225 177.851 176.519 0.178 0.000 1.289 262 W CA 0.097 57.361 57.345 -0.136 0.000 1.396 262 W CB -0.244 29.189 29.460 -0.046 0.000 1.138 262 W HN 0.035 nan 8.180 nan 0.000 0.677 263 L N -0.040 121.356 121.223 0.287 0.000 2.766 263 L HA 0.354 4.668 4.340 -0.044 0.000 0.242 263 L C 1.847 178.805 176.870 0.147 0.000 1.136 263 L CA 0.487 55.475 54.840 0.247 0.000 0.933 263 L CB -0.257 41.913 42.059 0.185 0.000 1.241 263 L HN 0.170 nan 8.230 nan 0.000 0.522 264 G N 0.513 109.367 108.800 0.091 0.000 2.162 264 G HA2 -0.307 3.627 3.960 -0.044 0.000 0.260 264 G HA3 -0.307 3.627 3.960 -0.044 0.000 0.260 264 G C 0.727 175.654 174.900 0.046 0.000 0.976 264 G CA 0.838 45.962 45.100 0.041 0.000 0.655 264 G HN 0.461 nan 8.290 nan 0.000 0.533 265 E N 0.117 120.356 120.200 0.064 0.000 2.011 265 E HA 0.036 4.360 4.350 -0.044 0.000 0.191 265 E C 1.531 178.174 176.600 0.071 0.000 0.979 265 E CA 1.079 57.519 56.400 0.066 0.000 0.822 265 E CB -0.115 29.630 29.700 0.074 0.000 0.782 265 E HN 0.828 nan 8.360 nan 0.000 0.459 266 Q N 1.584 121.439 119.800 0.092 0.000 2.235 266 Q HA 0.408 4.722 4.340 -0.044 0.000 0.250 266 Q C -0.419 175.674 176.000 0.155 0.000 0.909 266 Q CA -0.852 55.008 55.803 0.095 0.000 0.910 266 Q CB 1.195 29.981 28.738 0.081 0.000 1.223 266 Q HN 0.024 nan 8.270 nan 0.000 0.432 267 L N 0.027 121.317 121.223 0.111 0.000 2.469 267 L HA 0.738 5.052 4.340 -0.044 0.000 0.253 267 L C -0.391 176.497 176.870 0.029 0.000 1.143 267 L CA -0.915 54.010 54.840 0.142 0.000 0.804 267 L CB 0.405 42.503 42.059 0.065 0.000 1.214 267 L HN 0.471 nan 8.230 nan 0.000 0.476 268 V N -0.840 119.034 119.914 -0.067 0.000 2.656 268 V HA 0.604 4.698 4.120 -0.044 0.000 0.307 268 V C -0.450 175.378 176.094 -0.443 0.000 1.051 268 V CA -0.329 61.729 62.300 -0.403 0.000 0.893 268 V CB 1.732 33.073 31.823 -0.804 0.000 0.999 268 V HN 1.071 nan 8.190 nan 0.000 0.426 269 c N 3.230 121.488 118.600 -0.569 0.000 2.719 269 c HA 0.789 5.332 4.570 -0.044 0.000 0.327 269 c C -0.929 172.810 174.090 -0.584 0.000 1.238 269 c CA -0.823 55.261 56.329 -0.408 0.000 1.727 269 c CB 1.920 44.300 42.510 -0.216 0.000 2.256 269 c HN 0.870 nan 8.230 nan 0.000 0.489 270 W N -0.154 121.156 121.300 0.017 0.000 3.075 270 W HA 0.354 4.989 4.660 -0.041 0.000 0.334 270 W C -0.962 175.555 176.519 -0.002 0.000 1.243 270 W CA -0.481 56.867 57.345 0.005 0.000 1.170 270 W CB 1.037 30.503 29.460 0.010 0.000 1.452 270 W HN 0.547 nan 8.180 nan 0.000 0.572 271 Q N 1.085 121.029 119.800 0.240 0.000 2.349 271 Q HA 0.328 4.641 4.340 -0.044 0.000 0.287 271 Q C 0.436 176.512 176.000 0.127 0.000 1.044 271 Q CA 0.271 56.153 55.803 0.131 0.000 0.918 271 Q CB 0.299 29.094 28.738 0.095 0.000 1.242 271 Q HN 0.351 nan 8.270 nan 0.000 0.405 272 A N 2.142 125.015 122.820 0.089 0.000 2.591 272 A HA 0.335 4.629 4.320 -0.044 0.000 0.244 272 A C 1.289 178.925 177.584 0.086 0.000 1.031 272 A CA 0.754 52.841 52.037 0.084 0.000 0.767 272 A CB -0.824 18.210 19.000 0.057 0.000 0.942 272 A HN 1.286 nan 8.150 nan 0.000 0.514 273 G N 1.909 110.773 108.800 0.106 0.000 2.203 273 G HA2 -0.203 3.731 3.960 -0.044 0.000 0.263 273 G HA3 -0.203 3.731 3.960 -0.044 0.000 0.263 273 G C 0.637 175.569 174.900 0.055 0.000 1.012 273 G CA 1.434 46.591 45.100 0.096 0.000 0.749 273 G HN 2.341 nan 8.290 nan 0.000 0.512 274 T N -3.057 111.512 114.554 0.026 0.000 3.200 274 T HA 0.432 4.756 4.350 -0.044 0.000 0.284 274 T C 0.662 175.213 174.700 -0.249 0.000 1.009 274 T CA 0.697 62.766 62.100 -0.052 0.000 0.907 274 T CB 0.496 69.363 68.868 -0.002 0.000 1.120 274 T HN 0.328 nan 8.240 nan 0.000 0.534 275 T N 5.784 120.134 114.554 -0.339 0.000 2.867 275 T HA 0.224 4.548 4.350 -0.044 0.000 0.297 275 T C -2.031 172.095 174.700 -0.956 0.000 0.989 275 T CA -0.695 60.875 62.100 -0.884 0.000 1.159 275 T CB 0.872 69.094 68.868 -1.077 0.000 0.928 275 T HN 0.194 nan 8.240 nan 0.000 0.538 276 P HA 0.084 nan 4.420 nan 0.000 0.228 276 P C 0.368 177.501 177.300 -0.279 0.000 1.748 276 P CA -0.253 62.509 63.100 -0.563 0.000 0.909 276 P CB -0.400 30.961 31.700 -0.564 0.000 1.882 277 W N 2.049 123.291 121.300 -0.098 0.000 2.292 277 W HA -0.309 4.320 4.660 -0.052 0.000 0.304 277 W C 2.070 178.638 176.519 0.081 0.000 1.228 277 W CA 1.503 58.865 57.345 0.028 0.000 1.241 277 W CB -1.381 28.074 29.460 -0.008 0.000 1.142 277 W HN 0.295 nan 8.180 nan 0.000 0.520 278 N N 1.360 120.192 118.700 0.218 0.000 2.289 278 N HA -0.195 4.519 4.740 -0.044 0.000 0.184 278 N C 1.456 176.997 175.510 0.052 0.000 1.016 278 N CA 1.920 55.034 53.050 0.106 0.000 0.872 278 N CB -1.146 37.332 38.487 -0.015 0.000 0.973 278 N HN 0.412 nan 8.380 nan 0.000 0.433 279 I N -4.151 116.399 120.570 -0.034 0.000 3.251 279 I HA 0.223 4.367 4.170 -0.044 0.000 0.277 279 I C -0.490 175.520 176.117 -0.179 0.000 1.268 279 I CA -0.091 61.116 61.300 -0.155 0.000 1.449 279 I CB -0.228 37.594 38.000 -0.296 0.000 1.083 279 I HN -0.165 nan 8.210 nan 0.000 0.464 280 F N 3.876 123.930 119.950 0.174 0.000 2.404 280 F HA 0.556 5.055 4.527 -0.046 0.000 0.339 280 F C -2.050 173.906 175.800 0.261 0.000 1.105 280 F CA -2.887 55.275 58.000 0.270 0.000 1.087 280 F CB 0.566 39.752 39.000 0.310 0.000 1.143 280 F HN -0.135 nan 8.300 nan 0.000 0.491 281 P HA 0.220 nan 4.420 nan 0.000 0.276 281 P C -0.862 176.668 177.300 0.383 0.000 1.244 281 P CA -0.327 62.973 63.100 0.332 0.000 0.801 281 P CB 1.526 33.377 31.700 0.252 0.000 1.006 282 V N -0.219 119.848 119.914 0.255 0.000 2.567 282 V HA 0.483 4.576 4.120 -0.044 0.000 0.289 282 V C 0.104 176.313 176.094 0.191 0.000 1.049 282 V CA -0.630 61.813 62.300 0.240 0.000 0.969 282 V CB 0.444 32.358 31.823 0.151 0.000 0.995 282 V HN 0.282 nan 8.190 nan 0.000 0.471 283 I N 3.547 124.231 120.570 0.190 0.000 2.354 283 I HA 0.438 4.582 4.170 -0.044 0.000 0.292 283 I C 0.187 176.321 176.117 0.028 0.000 0.989 283 I CA -0.036 61.313 61.300 0.081 0.000 1.188 283 I CB 1.802 39.825 38.000 0.037 0.000 1.342 283 I HN 0.693 nan 8.210 nan 0.000 0.457 284 S N 7.174 122.860 115.700 -0.024 0.000 2.449 284 S HA 0.607 5.051 4.470 -0.044 0.000 0.310 284 S C -0.378 174.128 174.600 -0.157 0.000 1.096 284 S CA -0.614 57.516 58.200 -0.117 0.000 1.095 284 S CB 1.079 64.201 63.200 -0.129 0.000 1.007 284 S HN 0.348 nan 8.310 nan 0.000 0.474 285 L N 3.751 124.811 121.223 -0.272 0.000 2.287 285 L HA 0.481 4.795 4.340 -0.044 0.000 0.287 285 L C -1.235 175.369 176.870 -0.443 0.000 1.022 285 L CA -0.810 53.851 54.840 -0.298 0.000 0.814 285 L CB 0.622 42.491 42.059 -0.317 0.000 1.217 285 L HN 0.600 nan 8.230 nan 0.000 0.420 286 Y N 3.964 123.982 120.300 -0.470 0.000 2.350 286 Y HA 0.435 4.960 4.550 -0.042 0.000 0.340 286 Y C 0.193 175.765 175.900 -0.546 0.000 1.006 286 Y CA -0.326 57.454 58.100 -0.533 0.000 1.166 286 Y CB 0.901 39.082 38.460 -0.466 0.000 1.168 286 Y HN 0.365 nan 8.280 nan 0.000 0.502 287 L N 4.292 125.094 121.223 -0.703 0.000 2.334 287 L HA 0.459 4.773 4.340 -0.044 0.000 0.275 287 L C 0.257 176.811 176.870 -0.526 0.000 1.036 287 L CA -0.978 53.453 54.840 -0.681 0.000 0.807 287 L CB 1.455 42.912 42.059 -1.003 0.000 1.231 287 L HN 0.602 nan 8.230 nan 0.000 0.438 288 M N 1.337 120.802 119.600 -0.224 0.000 2.248 288 M HA 0.201 4.654 4.480 -0.044 0.000 0.345 288 M C 0.494 176.828 176.300 0.057 0.000 1.243 288 M CA 0.260 55.528 55.300 -0.053 0.000 1.090 288 M CB 0.863 33.474 32.600 0.019 0.000 1.683 288 M HN 0.733 nan 8.290 nan 0.000 0.450 289 G N 3.032 111.928 108.800 0.160 0.000 2.531 289 G HA2 0.219 4.153 3.960 -0.044 0.000 0.281 289 G HA3 0.219 4.153 3.960 -0.044 0.000 0.281 289 G C 0.040 175.103 174.900 0.272 0.000 1.382 289 G CA -0.324 44.975 45.100 0.332 0.000 1.045 289 G HN 0.883 nan 8.290 nan 0.000 0.533 290 E N -1.774 118.593 120.200 0.278 0.000 2.400 290 E HA 0.149 4.473 4.350 -0.044 0.000 0.195 290 E C 0.097 176.778 176.600 0.136 0.000 1.012 290 E CA 0.068 56.579 56.400 0.185 0.000 0.875 290 E CB 0.697 30.491 29.700 0.157 0.000 0.859 290 E HN 0.073 nan 8.360 nan 0.000 0.498 291 V N 0.862 120.867 119.914 0.152 0.000 2.864 291 V HA 0.150 4.244 4.120 -0.044 0.000 0.314 291 V C 0.264 176.423 176.094 0.108 0.000 1.073 291 V CA -0.933 61.436 62.300 0.115 0.000 0.956 291 V CB 1.984 33.877 31.823 0.116 0.000 1.023 291 V HN -0.042 nan 8.190 nan 0.000 0.435 292 T N 3.871 118.474 114.554 0.081 0.000 2.905 292 T HA 0.026 4.350 4.350 -0.044 0.000 0.299 292 T C 0.900 175.647 174.700 0.078 0.000 1.024 292 T CA 0.831 62.973 62.100 0.070 0.000 1.151 292 T CB -0.378 68.522 68.868 0.053 0.000 0.987 292 T HN 0.850 nan 8.240 nan 0.000 0.535 293 N N 0.411 119.156 118.700 0.074 0.000 2.828 293 N HA -0.168 4.546 4.740 -0.044 0.000 0.248 293 N C -0.132 175.437 175.510 0.098 0.000 1.044 293 N CA 1.414 54.508 53.050 0.073 0.000 0.851 293 N CB -0.995 37.528 38.487 0.060 0.000 1.136 293 N HN 0.883 nan 8.380 nan 0.000 0.572 294 Q N -0.278 119.597 119.800 0.125 0.000 2.345 294 Q HA 0.792 5.106 4.340 -0.044 0.000 0.268 294 Q C -0.256 175.860 176.000 0.193 0.000 1.054 294 Q CA -0.600 55.306 55.803 0.172 0.000 0.835 294 Q CB 2.263 31.120 28.738 0.199 0.000 1.339 294 Q HN 0.184 nan 8.270 nan 0.000 0.447 295 S N 1.091 116.927 115.700 0.226 0.000 2.651 295 S HA 0.887 5.331 4.470 -0.044 0.000 0.279 295 S C -0.992 173.748 174.600 0.233 0.000 1.148 295 S CA -0.878 57.418 58.200 0.159 0.000 0.837 295 S CB 0.710 63.937 63.200 0.046 0.000 1.138 295 S HN 0.885 nan 8.310 nan 0.000 0.478 296 F N -0.823 119.105 119.950 -0.036 0.000 2.631 296 F HA 0.904 5.405 4.527 -0.044 0.000 0.328 296 F C -0.367 175.151 175.800 -0.470 0.000 1.067 296 F CA -1.264 56.566 58.000 -0.283 0.000 0.969 296 F CB 1.433 40.079 39.000 -0.590 0.000 1.332 296 F HN 0.955 nan 8.300 nan 0.000 0.490 297 R N 2.385 122.579 120.500 -0.509 0.000 2.750 297 R HA 0.800 5.114 4.340 -0.044 0.000 0.281 297 R C -1.481 174.543 176.300 -0.459 0.000 0.972 297 R CA -0.904 54.680 56.100 -0.860 0.000 0.912 297 R CB 2.300 31.607 30.300 -1.656 0.000 1.187 297 R HN 1.010 nan 8.270 nan 0.000 0.464 298 I N -0.291 119.985 120.570 -0.489 0.000 2.441 298 I HA 0.495 4.638 4.170 -0.044 0.000 0.295 298 I C -1.046 174.963 176.117 -0.181 0.000 0.994 298 I CA -0.755 60.336 61.300 -0.348 0.000 1.144 298 I CB 2.415 39.932 38.000 -0.805 0.000 1.314 298 I HN 0.520 nan 8.210 nan 0.000 0.445 299 T N 7.592 122.193 114.554 0.078 0.000 2.779 299 T HA 0.585 4.909 4.350 -0.044 0.000 0.280 299 T C -0.071 174.771 174.700 0.236 0.000 0.987 299 T CA -0.428 61.726 62.100 0.090 0.000 0.966 299 T CB 1.367 70.263 68.868 0.046 0.000 0.933 299 T HN 0.649 nan 8.240 nan 0.000 0.442 300 I N 1.355 122.045 120.570 0.199 0.000 2.493 300 I HA 0.679 4.822 4.170 -0.044 0.000 0.298 300 I C -0.819 175.400 176.117 0.170 0.000 0.998 300 I CA -1.206 60.222 61.300 0.213 0.000 1.137 300 I CB 1.098 39.256 38.000 0.264 0.000 1.310 300 I HN 0.434 nan 8.210 nan 0.000 0.445 301 L N 5.437 126.696 121.223 0.060 0.000 2.416 301 L HA 0.493 4.807 4.340 -0.044 0.000 0.262 301 L C -1.361 175.380 176.870 -0.215 0.000 1.093 301 L CA -1.724 53.105 54.840 -0.019 0.000 0.801 301 L CB 0.889 42.886 42.059 -0.104 0.000 1.191 301 L HN 0.477 nan 8.230 nan 0.000 0.459 302 P HA -0.151 nan 4.420 nan 0.000 0.222 302 P C 0.869 177.796 177.300 -0.620 0.000 1.147 302 P CA 1.051 63.615 63.100 -0.893 0.000 0.790 302 P CB 0.271 31.843 31.700 -0.213 0.000 0.780 303 Q N -0.391 119.034 119.800 -0.624 0.000 2.364 303 Q HA -0.114 4.200 4.340 -0.044 0.000 0.209 303 Q C 2.298 178.111 176.000 -0.311 0.000 0.977 303 Q CA 1.336 56.692 55.803 -0.745 0.000 0.885 303 Q CB -0.447 27.768 28.738 -0.871 0.000 0.941 303 Q HN 0.455 nan 8.270 nan 0.000 0.464 304 Q N -1.417 118.236 119.800 -0.246 0.000 2.200 304 Q HA -0.040 4.274 4.340 -0.044 0.000 0.197 304 Q C 0.969 176.984 176.000 0.024 0.000 0.953 304 Q CA 0.803 56.569 55.803 -0.061 0.000 0.851 304 Q CB 0.201 28.950 28.738 0.019 0.000 0.938 304 Q HN 0.652 nan 8.270 nan 0.000 0.488 305 Y N -1.133 119.183 120.300 0.026 0.000 2.471 305 Y HA 0.384 4.911 4.550 -0.038 0.000 0.286 305 Y C -0.046 175.854 175.900 -0.000 0.000 1.188 305 Y CA -0.208 57.881 58.100 -0.018 0.000 1.286 305 Y CB -0.109 38.321 38.460 -0.050 0.000 1.072 305 Y HN -0.155 nan 8.280 nan 0.000 0.517 306 L N 2.958 124.186 121.223 0.008 0.000 2.301 306 L HA 0.437 4.751 4.340 -0.044 0.000 0.278 306 L C -0.016 177.009 176.870 0.258 0.000 1.022 306 L CA -0.648 54.272 54.840 0.132 0.000 0.854 306 L CB 1.131 43.172 42.059 -0.031 0.000 1.226 306 L HN 0.111 nan 8.230 nan 0.000 0.429 307 R N 4.747 125.403 120.500 0.261 0.000 2.340 307 R HA 0.364 4.678 4.340 -0.044 0.000 0.300 307 R C -2.445 174.046 176.300 0.319 0.000 1.069 307 R CA -1.401 54.847 56.100 0.246 0.000 0.984 307 R CB 1.016 31.404 30.300 0.146 0.000 1.003 307 R HN 0.184 nan 8.270 nan 0.000 0.459 308 P HA 0.017 nan 4.420 nan 0.000 0.271 308 P C -1.135 176.177 177.300 0.020 0.000 1.220 308 P CA -0.238 62.923 63.100 0.102 0.000 0.768 308 P CB 1.127 32.894 31.700 0.112 0.000 0.848 309 V N -0.092 119.786 119.914 -0.060 0.000 3.160 309 V HA 0.614 4.708 4.120 -0.044 0.000 0.310 309 V C -0.329 175.722 176.094 -0.073 0.000 1.181 309 V CA -1.182 61.095 62.300 -0.039 0.000 1.047 309 V CB 2.145 33.964 31.823 -0.007 0.000 1.068 309 V HN 0.139 nan 8.190 nan 0.000 0.441 310 E N 1.640 121.811 120.200 -0.048 0.000 2.366 310 E HA 0.227 4.551 4.350 -0.044 0.000 0.266 310 E C -0.422 176.146 176.600 -0.053 0.000 1.051 310 E CA -0.104 56.266 56.400 -0.050 0.000 0.884 310 E CB 0.883 30.563 29.700 -0.034 0.000 1.006 310 E HN 0.868 nan 8.360 nan 0.000 0.417 311 D N 2.154 122.521 120.400 -0.056 0.000 2.488 311 D HA -0.055 4.559 4.640 -0.044 0.000 0.238 311 D C 1.042 177.318 176.300 -0.040 0.000 1.138 311 D CA -0.004 53.964 54.000 -0.054 0.000 0.873 311 D CB 1.109 41.880 40.800 -0.048 0.000 1.183 311 D HN 0.106 nan 8.370 nan 0.000 0.458 312 V N 4.127 124.018 119.914 -0.039 0.000 2.343 312 V HA -0.215 3.879 4.120 -0.044 0.000 0.247 312 V C 2.127 178.207 176.094 -0.024 0.000 1.051 312 V CA 2.211 64.494 62.300 -0.028 0.000 1.036 312 V CB -0.648 31.159 31.823 -0.026 0.000 0.654 312 V HN 0.719 nan 8.190 nan 0.000 0.451 313 A N -1.503 121.301 122.820 -0.028 0.000 2.278 313 A HA 0.168 4.462 4.320 -0.044 0.000 0.212 313 A C 1.051 178.623 177.584 -0.021 0.000 1.213 313 A CA 0.707 52.731 52.037 -0.023 0.000 0.840 313 A CB -0.633 18.352 19.000 -0.024 0.000 0.866 313 A HN 0.516 nan 8.150 nan 0.000 0.489 314 T N 1.250 115.789 114.554 -0.024 0.000 3.287 314 T HA -0.139 4.184 4.350 -0.044 0.000 0.428 314 T C 0.448 175.137 174.700 -0.019 0.000 0.770 314 T CA 0.814 62.901 62.100 -0.022 0.000 2.165 314 T CB -2.056 66.802 68.868 -0.017 0.000 1.677 314 T HN 1.267 nan 8.240 nan 0.000 0.633 315 S N 0.281 115.968 115.700 -0.022 0.000 2.921 315 S HA 0.596 5.040 4.470 -0.044 0.000 0.315 315 S C -0.238 174.354 174.600 -0.015 0.000 1.087 315 S CA -1.155 57.035 58.200 -0.016 0.000 0.877 315 S CB 1.453 64.643 63.200 -0.016 0.000 1.340 315 S HN 0.390 nan 8.310 nan 0.000 0.622 316 Q N 1.286 121.081 119.800 -0.007 0.000 3.135 316 Q HA 0.399 4.713 4.340 -0.044 0.000 0.344 316 Q C -1.072 174.931 176.000 0.005 0.000 1.321 316 Q CA -0.170 55.633 55.803 -0.001 0.000 1.050 316 Q CB -0.021 28.720 28.738 0.005 0.000 1.498 316 Q HN 0.458 nan 8.270 nan 0.000 0.503 317 D N 0.249 120.645 120.400 -0.006 0.000 2.450 317 D HA 0.275 4.889 4.640 -0.044 0.000 0.238 317 D C -0.891 175.398 176.300 -0.019 0.000 1.020 317 D CA -0.517 53.485 54.000 0.003 0.000 1.010 317 D CB 1.793 42.585 40.800 -0.013 0.000 1.342 317 D HN 0.054 nan 8.370 nan 0.000 0.530 318 D N 0.692 121.100 120.400 0.013 0.000 2.454 318 D HA 0.287 4.901 4.640 -0.044 0.000 0.225 318 D C -0.467 175.697 176.300 -0.227 0.000 1.081 318 D CA -0.107 53.842 54.000 -0.086 0.000 0.864 318 D CB 0.526 41.397 40.800 0.118 0.000 1.040 318 D HN 0.147 nan 8.370 nan 0.000 0.517 319 c N 2.611 120.968 118.600 -0.405 0.000 2.391 319 c HA 0.648 5.192 4.570 -0.044 0.000 0.339 319 c C -0.372 173.393 174.090 -0.541 0.000 1.205 319 c CA -0.728 55.397 56.329 -0.339 0.000 1.937 319 c CB -0.173 42.230 42.510 -0.178 0.000 2.341 319 c HN 0.512 nan 8.230 nan 0.000 0.516 320 Y N -0.112 120.226 120.300 0.063 0.000 2.581 320 Y HA 0.539 5.059 4.550 -0.050 0.000 0.345 320 Y C 0.085 176.092 175.900 0.178 0.000 1.036 320 Y CA -0.949 57.235 58.100 0.140 0.000 1.042 320 Y CB 1.303 39.887 38.460 0.206 0.000 1.289 320 Y HN 0.451 nan 8.280 nan 0.000 0.471 321 K N 1.220 121.814 120.400 0.324 0.000 2.259 321 K HA 0.353 4.647 4.320 -0.044 0.000 0.252 321 K C -1.433 175.268 176.600 0.169 0.000 0.936 321 K CA -0.957 55.464 56.287 0.224 0.000 0.810 321 K CB 1.756 34.328 32.500 0.119 0.000 1.143 321 K HN 0.508 nan 8.250 nan 0.000 0.427 322 F N 2.098 121.850 119.950 -0.331 0.000 2.533 322 F HA 0.086 4.586 4.527 -0.046 0.000 0.378 322 F C 0.546 176.289 175.800 -0.095 0.000 1.070 322 F CA -0.407 57.361 58.000 -0.387 0.000 1.172 322 F CB 0.433 38.871 39.000 -0.937 0.000 1.085 322 F HN 0.620 nan 8.300 nan 0.000 0.552 323 A N 7.775 130.422 122.820 -0.288 0.000 2.684 323 A HA 0.398 4.692 4.320 -0.044 0.000 0.288 323 A C 0.069 177.461 177.584 -0.320 0.000 1.337 323 A CA -0.222 51.700 52.037 -0.193 0.000 0.946 323 A CB -1.010 17.976 19.000 -0.023 0.000 1.093 323 A HN 0.602 nan 8.150 nan 0.000 0.543 324 I N 1.657 121.812 120.570 -0.692 0.000 2.411 324 I HA 0.282 4.426 4.170 -0.044 0.000 0.284 324 I C 0.069 176.178 176.117 -0.012 0.000 1.012 324 I CA -0.310 60.742 61.300 -0.413 0.000 1.119 324 I CB 1.915 39.546 38.000 -0.614 0.000 1.261 324 I HN 0.307 nan 8.210 nan 0.000 0.448 325 S N 4.960 120.667 115.700 0.012 0.000 2.677 325 S HA 0.652 5.096 4.470 -0.044 0.000 0.304 325 S C -0.662 173.719 174.600 -0.365 0.000 1.108 325 S CA -0.896 57.221 58.200 -0.137 0.000 0.944 325 S CB 1.908 65.032 63.200 -0.127 0.000 1.127 325 S HN 0.620 nan 8.310 nan 0.000 0.511 326 Q N 0.305 119.585 119.800 -0.866 0.000 2.212 326 Q HA 0.740 5.054 4.340 -0.044 0.000 0.238 326 Q C -0.422 175.423 176.000 -0.258 0.000 0.955 326 Q CA -0.836 54.612 55.803 -0.591 0.000 0.906 326 Q CB 1.194 29.456 28.738 -0.792 0.000 1.215 326 Q HN 0.876 nan 8.270 nan 0.000 0.478 327 S N -0.630 114.992 115.700 -0.130 0.000 2.638 327 S HA 0.451 4.895 4.470 -0.044 0.000 0.274 327 S C -0.259 174.312 174.600 -0.049 0.000 1.157 327 S CA -0.220 57.931 58.200 -0.082 0.000 0.826 327 S CB 1.469 64.629 63.200 -0.067 0.000 1.139 327 S HN 0.842 nan 8.310 nan 0.000 0.474 328 S N -0.921 114.749 115.700 -0.051 0.000 2.629 328 S HA 0.184 4.628 4.470 -0.044 0.000 0.236 328 S C 0.902 175.435 174.600 -0.110 0.000 1.010 328 S CA 0.403 58.574 58.200 -0.048 0.000 0.981 328 S CB -0.369 62.817 63.200 -0.023 0.000 0.919 328 S HN 1.178 nan 8.310 nan 0.000 0.514 329 T N -1.766 112.719 114.554 -0.116 0.000 3.129 329 T HA 0.607 4.931 4.350 -0.044 0.000 0.267 329 T C 0.956 175.544 174.700 -0.188 0.000 1.018 329 T CA 0.174 62.184 62.100 -0.151 0.000 0.903 329 T CB 0.046 68.843 68.868 -0.118 0.000 1.067 329 T HN 1.265 nan 8.240 nan 0.000 0.549 330 G N 0.964 109.661 108.800 -0.172 0.000 2.566 330 G HA2 -0.001 3.933 3.960 -0.044 0.000 0.599 330 G HA3 -0.001 3.933 3.960 -0.044 0.000 0.599 330 G C -0.527 174.331 174.900 -0.071 0.000 1.292 330 G CA -0.669 44.349 45.100 -0.137 0.000 0.922 330 G HN 0.413 nan 8.290 nan 0.000 0.514 331 T N 0.217 114.753 114.554 -0.030 0.000 2.870 331 T HA 0.480 4.804 4.350 -0.044 0.000 0.300 331 T C 0.373 175.050 174.700 -0.038 0.000 0.989 331 T CA 0.191 62.286 62.100 -0.008 0.000 1.139 331 T CB 1.215 70.097 68.868 0.023 0.000 0.920 331 T HN 1.125 nan 8.240 nan 0.000 0.537 332 V N 5.220 125.119 119.914 -0.026 0.000 2.444 332 V HA 0.341 4.434 4.120 -0.044 0.000 0.294 332 V C -0.011 176.090 176.094 0.012 0.000 1.022 332 V CA -0.770 61.518 62.300 -0.020 0.000 0.850 332 V CB 1.552 33.359 31.823 -0.026 0.000 0.992 332 V HN 0.894 nan 8.190 nan 0.000 0.426 333 M N 4.554 124.174 119.600 0.034 0.000 2.435 333 M HA 0.387 4.841 4.480 -0.044 0.000 0.344 333 M C 0.997 177.346 176.300 0.082 0.000 1.329 333 M CA 0.069 55.401 55.300 0.053 0.000 1.320 333 M CB 0.632 33.270 32.600 0.062 0.000 1.309 333 M HN 0.822 nan 8.290 nan 0.000 0.451 334 G N 1.100 109.944 108.800 0.074 0.000 2.504 334 G HA2 0.433 4.367 3.960 -0.044 0.000 0.257 334 G HA3 0.433 4.367 3.960 -0.044 0.000 0.257 334 G C 0.892 175.861 174.900 0.115 0.000 1.451 334 G CA 0.109 45.262 45.100 0.088 0.000 1.059 334 G HN 0.705 nan 8.290 nan 0.000 0.550 335 A N -1.142 121.757 122.820 0.132 0.000 1.969 335 A HA 0.042 4.335 4.320 -0.044 0.000 0.218 335 A C 2.566 180.249 177.584 0.165 0.000 1.169 335 A CA 2.532 54.671 52.037 0.169 0.000 0.635 335 A CB -0.903 18.261 19.000 0.273 0.000 0.810 335 A HN 1.278 nan 8.150 nan 0.000 0.445 336 V N -2.062 117.938 119.914 0.144 0.000 2.594 336 V HA -0.177 3.917 4.120 -0.044 0.000 0.253 336 V C 1.972 178.165 176.094 0.164 0.000 1.069 336 V CA 1.742 64.126 62.300 0.140 0.000 1.082 336 V CB -0.814 31.080 31.823 0.119 0.000 0.680 336 V HN 0.417 nan 8.190 nan 0.000 0.469 337 I N -0.423 120.251 120.570 0.173 0.000 2.480 337 I HA 0.041 4.185 4.170 -0.044 0.000 0.251 337 I C 2.525 178.845 176.117 0.339 0.000 1.124 337 I CA 1.524 62.960 61.300 0.227 0.000 1.444 337 I CB -0.711 37.373 38.000 0.139 0.000 1.098 337 I HN 0.341 nan 8.210 nan 0.000 0.428 338 M N 0.020 119.770 119.600 0.249 0.000 2.419 338 M HA -0.091 4.363 4.480 -0.044 0.000 0.264 338 M C 1.957 178.385 176.300 0.213 0.000 1.082 338 M CA 0.992 56.440 55.300 0.246 0.000 1.119 338 M CB -0.200 32.473 32.600 0.121 0.000 1.398 338 M HN 0.159 nan 8.290 nan 0.000 0.453 339 E N 0.491 120.785 120.200 0.157 0.000 2.038 339 E HA -0.168 4.156 4.350 -0.044 0.000 0.195 339 E C 2.118 178.740 176.600 0.036 0.000 1.000 339 E CA 1.329 57.779 56.400 0.085 0.000 0.803 339 E CB -0.350 29.409 29.700 0.097 0.000 0.750 339 E HN 0.616 nan 8.360 nan 0.000 0.448 340 G N 0.050 108.827 108.800 -0.038 0.000 2.479 340 G HA2 -0.157 3.776 3.960 -0.044 0.000 0.220 340 G HA3 -0.157 3.776 3.960 -0.044 0.000 0.220 340 G C 0.311 174.916 174.900 -0.491 0.000 1.115 340 G CA 0.557 45.438 45.100 -0.366 0.000 0.757 340 G HN 0.008 nan 8.290 nan 0.000 0.560 341 F N -2.779 117.231 119.950 0.100 0.000 2.598 341 F HA 0.557 5.062 4.527 -0.037 0.000 0.327 341 F C -0.619 175.247 175.800 0.109 0.000 1.057 341 F CA -1.719 56.350 58.000 0.116 0.000 0.957 341 F CB 1.408 40.512 39.000 0.174 0.000 1.278 341 F HN -0.093 nan 8.300 nan 0.000 0.484 342 Y N 1.806 122.183 120.300 0.129 0.000 2.353 342 Y HA 0.645 5.170 4.550 -0.043 0.000 0.340 342 Y C -1.101 174.658 175.900 -0.235 0.000 0.972 342 Y CA -1.316 56.755 58.100 -0.047 0.000 1.157 342 Y CB 0.844 39.273 38.460 -0.053 0.000 1.157 342 Y HN 0.285 nan 8.280 nan 0.000 0.495 343 V N 7.481 127.017 119.914 -0.631 0.000 2.370 343 V HA 0.372 4.466 4.120 -0.044 0.000 0.283 343 V C -0.596 174.863 176.094 -1.058 0.000 1.023 343 V CA -0.961 60.775 62.300 -0.941 0.000 0.857 343 V CB 1.292 32.623 31.823 -0.821 0.000 0.985 343 V HN 0.563 nan 8.190 nan 0.000 0.443 344 V N 5.713 124.967 119.914 -1.099 0.000 2.370 344 V HA 0.415 4.508 4.120 -0.044 0.000 0.279 344 V C -0.398 175.176 176.094 -0.867 0.000 1.029 344 V CA -0.286 61.516 62.300 -0.831 0.000 0.870 344 V CB 1.167 32.642 31.823 -0.580 0.000 0.984 344 V HN 0.723 nan 8.190 nan 0.000 0.451 345 F N 2.767 122.223 119.950 -0.823 0.000 2.425 345 F HA 0.286 4.787 4.527 -0.045 0.000 0.354 345 F C 0.750 176.232 175.800 -0.530 0.000 1.162 345 F CA -0.533 56.942 58.000 -0.874 0.000 1.250 345 F CB 0.456 38.450 39.000 -1.677 0.000 1.579 345 F HN 0.440 nan 8.300 nan 0.000 0.589 346 D N 2.299 122.620 120.400 -0.133 0.000 2.551 346 D HA 0.099 4.713 4.640 -0.044 0.000 0.223 346 D C 1.476 177.830 176.300 0.090 0.000 1.144 346 D CA 0.119 54.114 54.000 -0.009 0.000 1.025 346 D CB 0.237 41.041 40.800 0.008 0.000 1.085 346 D HN 0.382 nan 8.370 nan 0.000 0.506 347 R N 1.530 122.123 120.500 0.156 0.000 2.105 347 R HA -0.136 4.178 4.340 -0.044 0.000 0.239 347 R C 2.169 178.606 176.300 0.228 0.000 1.135 347 R CA 1.491 57.769 56.100 0.297 0.000 0.967 347 R CB -0.150 30.364 30.300 0.357 0.000 0.861 347 R HN 0.375 nan 8.270 nan 0.000 0.442 348 A N 1.194 124.116 122.820 0.170 0.000 1.948 348 A HA -0.186 4.108 4.320 -0.044 0.000 0.220 348 A C 1.668 179.301 177.584 0.080 0.000 1.177 348 A CA 1.493 53.603 52.037 0.121 0.000 0.636 348 A CB -0.247 18.809 19.000 0.092 0.000 0.815 348 A HN 0.257 nan 8.150 nan 0.000 0.449 349 R N -1.589 118.944 120.500 0.055 0.000 2.586 349 R HA 0.221 4.535 4.340 -0.044 0.000 0.336 349 R C -0.117 176.209 176.300 0.043 0.000 1.060 349 R CA 0.100 56.209 56.100 0.015 0.000 1.079 349 R CB 0.096 30.357 30.300 -0.065 0.000 1.317 349 R HN 0.485 nan 8.270 nan 0.000 0.568 350 K N 2.221 122.685 120.400 0.106 0.000 3.490 350 K HA -0.253 4.040 4.320 -0.044 0.000 0.273 350 K C -1.071 175.611 176.600 0.137 0.000 0.916 350 K CA 0.901 57.273 56.287 0.141 0.000 0.718 350 K CB -0.619 31.937 32.500 0.093 0.000 1.477 350 K HN 0.519 nan 8.250 nan 0.000 0.452 351 R N 0.069 120.657 120.500 0.145 0.000 2.712 351 R HA 0.590 4.904 4.340 -0.044 0.000 0.272 351 R C -1.069 175.309 176.300 0.131 0.000 1.032 351 R CA -1.186 55.007 56.100 0.155 0.000 0.874 351 R CB 1.044 31.417 30.300 0.121 0.000 1.256 351 R HN 0.074 nan 8.270 nan 0.000 0.468 352 I N 0.974 121.618 120.570 0.125 0.000 2.466 352 I HA 0.491 4.635 4.170 -0.044 0.000 0.289 352 I C -0.119 175.887 176.117 -0.185 0.000 1.026 352 I CA -0.963 60.236 61.300 -0.168 0.000 1.078 352 I CB 2.340 40.176 38.000 -0.273 0.000 1.249 352 I HN 0.886 nan 8.210 nan 0.000 0.429 353 G N 5.203 113.639 108.800 -0.607 0.000 2.400 353 G HA2 0.731 4.664 3.960 -0.044 0.000 0.333 353 G HA3 0.731 4.664 3.960 -0.044 0.000 0.333 353 G C -1.389 172.944 174.900 -0.944 0.000 1.143 353 G CA -0.238 44.271 45.100 -0.986 0.000 0.914 353 G HN 0.324 nan 8.290 nan 0.000 0.480 354 F N 0.424 120.012 119.950 -0.602 0.000 2.540 354 F HA 0.753 5.253 4.527 -0.045 0.000 0.317 354 F C 0.417 176.054 175.800 -0.272 0.000 1.104 354 F CA -0.561 57.206 58.000 -0.387 0.000 0.913 354 F CB 2.771 41.590 39.000 -0.301 0.000 1.170 354 F HN 0.714 nan 8.300 nan 0.000 0.450 355 A N 1.435 124.295 122.820 0.066 0.000 2.572 355 A HA 0.722 5.016 4.320 -0.044 0.000 0.295 355 A C -1.422 176.369 177.584 0.346 0.000 1.072 355 A CA -0.841 51.288 52.037 0.154 0.000 0.691 355 A CB 1.108 20.049 19.000 -0.098 0.000 1.291 355 A HN 0.462 nan 8.150 nan 0.000 0.404 356 V N 1.796 121.883 119.914 0.289 0.000 2.557 356 V HA 0.199 4.293 4.120 -0.044 0.000 0.301 356 V C 1.243 177.385 176.094 0.080 0.000 1.026 356 V CA 0.580 62.946 62.300 0.110 0.000 1.137 356 V CB 0.984 32.779 31.823 -0.047 0.000 0.917 356 V HN 0.937 nan 8.190 nan 0.000 0.484 357 S N 3.945 119.660 115.700 0.026 0.000 2.592 357 S HA 0.437 4.881 4.470 -0.044 0.000 0.271 357 S C 1.315 175.955 174.600 0.067 0.000 1.326 357 S CA -0.031 58.218 58.200 0.081 0.000 1.024 357 S CB 1.416 64.665 63.200 0.081 0.000 0.921 357 S HN 0.942 nan 8.310 nan 0.000 0.527 358 A N 2.071 124.932 122.820 0.068 0.000 1.930 358 A HA -0.039 4.255 4.320 -0.044 0.000 0.217 358 A C 1.768 179.478 177.584 0.210 0.000 1.175 358 A CA 1.317 53.423 52.037 0.114 0.000 0.627 358 A CB -1.218 17.787 19.000 0.007 0.000 0.815 358 A HN 1.223 nan 8.150 nan 0.000 0.443 359 c N 1.451 120.111 118.600 0.100 0.000 3.089 359 c HA 0.478 5.022 4.570 -0.044 0.000 0.548 359 c C 0.474 174.582 174.090 0.029 0.000 1.205 359 c CA -0.980 55.369 56.329 0.033 0.000 1.398 359 c CB -2.603 39.916 42.510 0.014 0.000 1.764 359 c HN 0.554 nan 8.230 nan 0.000 0.638 360 H N -0.043 119.000 119.070 -0.045 0.000 2.502 360 H HA 0.558 5.095 4.556 -0.032 0.000 0.327 360 H C -0.111 175.208 175.328 -0.014 0.000 1.099 360 H CA -0.802 55.198 56.048 -0.079 0.000 1.323 360 H CB 0.843 30.523 29.762 -0.136 0.000 1.450 360 H HN 0.329 nan 8.280 nan 0.000 0.502 361 V N 2.988 122.886 119.914 -0.026 0.000 2.901 361 V HA 0.194 4.288 4.120 -0.044 0.000 0.307 361 V C 0.173 176.303 176.094 0.059 0.000 1.084 361 V CA 0.338 62.594 62.300 -0.072 0.000 1.184 361 V CB -0.761 30.982 31.823 -0.133 0.000 0.941 361 V HN 1.221 nan 8.190 nan 0.000 0.493 362 H N -0.051 118.896 119.070 -0.206 0.000 3.041 362 H HA 0.478 5.021 4.556 -0.022 0.000 0.293 362 H C -1.128 174.090 175.328 -0.184 0.000 1.166 362 H CA -0.662 55.290 56.048 -0.160 0.000 1.529 362 H CB 0.472 30.209 29.762 -0.042 0.000 2.050 362 H HN 0.722 nan 8.280 nan 0.000 0.505 363 D N 1.080 121.350 120.400 -0.217 0.000 2.451 363 D HA 0.119 4.733 4.640 -0.044 0.000 0.259 363 D C 0.734 176.926 176.300 -0.179 0.000 1.201 363 D CA -0.559 53.303 54.000 -0.230 0.000 1.028 363 D CB 0.870 41.621 40.800 -0.082 0.000 1.095 363 D HN 0.840 nan 8.370 nan 0.000 0.539 364 E N -1.118 118.872 120.200 -0.350 0.000 2.416 364 E HA 0.085 4.409 4.350 -0.044 0.000 0.189 364 E C -0.121 176.060 176.600 -0.697 0.000 1.091 364 E CA 0.123 56.215 56.400 -0.513 0.000 0.889 364 E CB -0.512 28.785 29.700 -0.673 0.000 1.015 364 E HN 0.556 nan 8.360 nan 0.000 0.479 365 F N -0.013 119.967 119.950 0.049 0.000 2.334 365 F HA 0.346 4.859 4.527 -0.023 0.000 0.269 365 F C 1.317 177.147 175.800 0.051 0.000 0.879 365 F CA -0.704 57.324 58.000 0.047 0.000 1.102 365 F CB 0.515 39.540 39.000 0.042 0.000 1.032 365 F HN -0.222 nan 8.300 nan 0.000 0.782 366 R N -0.145 120.498 120.500 0.239 0.000 2.797 366 R HA 0.688 5.002 4.340 -0.044 0.000 0.251 366 R C -0.863 175.502 176.300 0.108 0.000 1.107 366 R CA -0.504 55.685 56.100 0.147 0.000 1.084 366 R CB 1.818 32.195 30.300 0.129 0.000 1.205 366 R HN -0.093 nan 8.270 nan 0.000 0.515 367 T N -0.529 114.068 114.554 0.072 0.000 3.012 367 T HA 0.460 4.784 4.350 -0.044 0.000 0.330 367 T C -1.305 173.401 174.700 0.011 0.000 1.321 367 T CA -0.507 61.620 62.100 0.045 0.000 1.067 367 T CB 1.295 70.166 68.868 0.005 0.000 1.235 367 T HN 0.697 nan 8.240 nan 0.000 0.479 368 A N 2.512 125.314 122.820 -0.029 0.000 2.520 368 A HA 0.708 5.002 4.320 -0.044 0.000 0.235 368 A C 0.595 178.150 177.584 -0.049 0.000 1.065 368 A CA 0.395 52.388 52.037 -0.073 0.000 0.764 368 A CB -0.361 18.468 19.000 -0.284 0.000 1.002 368 A HN 1.616 nan 8.150 nan 0.000 0.502 369 A N 1.099 123.973 122.820 0.090 0.000 2.606 369 A HA 0.654 4.948 4.320 -0.044 0.000 0.293 369 A C -1.175 176.566 177.584 0.261 0.000 1.082 369 A CA -0.429 51.683 52.037 0.125 0.000 0.685 369 A CB 1.392 20.428 19.000 0.060 0.000 1.284 369 A HN 1.381 nan 8.150 nan 0.000 0.408 370 V N 1.674 121.703 119.914 0.192 0.000 2.376 370 V HA 0.486 4.579 4.120 -0.044 0.000 0.287 370 V C -0.488 175.564 176.094 -0.070 0.000 1.015 370 V CA -0.296 62.051 62.300 0.079 0.000 0.834 370 V CB 1.078 33.001 31.823 0.167 0.000 1.001 370 V HN 0.892 nan 8.190 nan 0.000 0.428 371 E N 2.716 122.798 120.200 -0.197 0.000 2.266 371 E HA 0.824 5.147 4.350 -0.044 0.000 0.268 371 E C 0.016 176.374 176.600 -0.404 0.000 0.879 371 E CA -0.605 55.683 56.400 -0.186 0.000 0.762 371 E CB 2.882 32.608 29.700 0.043 0.000 1.199 371 E HN 0.841 nan 8.360 nan 0.000 0.422 372 G N 2.009 110.404 108.800 -0.675 0.000 2.550 372 G HA2 0.472 4.406 3.960 -0.044 0.000 0.293 372 G HA3 0.472 4.406 3.960 -0.044 0.000 0.293 372 G C -2.875 171.834 174.900 -0.319 0.000 1.402 372 G CA -0.811 43.805 45.100 -0.806 0.000 0.784 372 G HN 0.368 nan 8.290 nan 0.000 0.482 373 P HA 0.701 nan 4.420 nan 0.000 0.279 373 P C -1.480 175.645 177.300 -0.291 0.000 1.252 373 P CA -0.362 62.714 63.100 -0.041 0.000 0.811 373 P CB 1.294 33.115 31.700 0.201 0.000 1.035 374 F N -0.765 119.205 119.950 0.033 0.000 2.579 374 F HA 0.356 4.856 4.527 -0.045 0.000 0.324 374 F C 0.243 176.082 175.800 0.064 0.000 1.058 374 F CA -0.924 57.111 58.000 0.060 0.000 0.944 374 F CB 1.734 40.802 39.000 0.113 0.000 1.245 374 F HN 0.030 nan 8.300 nan 0.000 0.477 375 V N -0.060 119.989 119.914 0.225 0.000 2.567 375 V HA 0.713 4.807 4.120 -0.044 0.000 0.289 375 V C -0.390 175.771 176.094 0.112 0.000 1.049 375 V CA -0.451 61.932 62.300 0.139 0.000 0.969 375 V CB 1.070 32.946 31.823 0.089 0.000 0.995 375 V HN 0.791 nan 8.190 nan 0.000 0.471 376 T N 5.162 119.762 114.554 0.076 0.000 3.031 376 T HA 0.500 4.824 4.350 -0.044 0.000 0.305 376 T C -0.463 174.255 174.700 0.031 0.000 0.985 376 T CA -0.440 61.679 62.100 0.032 0.000 1.008 376 T CB 1.040 69.916 68.868 0.013 0.000 1.005 376 T HN 0.544 nan 8.240 nan 0.000 0.444 377 L N 2.897 124.131 121.223 0.019 0.000 2.380 377 L HA 0.319 4.633 4.340 -0.044 0.000 0.273 377 L C 0.033 176.913 176.870 0.017 0.000 1.138 377 L CA -0.352 54.500 54.840 0.019 0.000 0.832 377 L CB 0.098 42.165 42.059 0.013 0.000 1.124 377 L HN 0.701 nan 8.230 nan 0.000 0.454 378 D N 2.628 123.040 120.400 0.021 0.000 2.812 378 D HA -0.213 4.401 4.640 -0.044 0.000 0.237 378 D C 0.794 177.107 176.300 0.023 0.000 1.162 378 D CA 0.770 54.782 54.000 0.020 0.000 0.740 378 D CB -0.373 40.435 40.800 0.013 0.000 1.000 378 D HN 0.568 nan 8.370 nan 0.000 0.416 379 M N -0.525 119.093 119.600 0.029 0.000 2.236 379 M HA -0.116 4.338 4.480 -0.044 0.000 0.266 379 M C 1.928 178.251 176.300 0.039 0.000 1.070 379 M CA 1.028 56.348 55.300 0.033 0.000 1.137 379 M CB -0.017 32.606 32.600 0.037 0.000 1.378 379 M HN -0.014 nan 8.290 nan 0.000 0.426 380 E N 0.883 121.105 120.200 0.037 0.000 2.463 380 E HA -0.143 4.180 4.350 -0.044 0.000 0.201 380 E C 0.403 177.023 176.600 0.035 0.000 1.045 380 E CA 0.831 57.254 56.400 0.038 0.000 0.872 380 E CB -0.097 29.621 29.700 0.031 0.000 0.797 380 E HN 0.311 nan 8.360 nan 0.000 0.538 381 D N -1.268 119.151 120.400 0.032 0.000 2.370 381 D HA 0.040 4.654 4.640 -0.044 0.000 0.230 381 D C 0.225 176.551 176.300 0.044 0.000 1.143 381 D CA 0.063 54.081 54.000 0.030 0.000 0.834 381 D CB 0.105 40.916 40.800 0.019 0.000 0.944 381 D HN 0.262 nan 8.370 nan 0.000 0.504 382 c N -0.096 118.540 118.600 0.060 0.000 2.935 382 c HA 0.251 4.795 4.570 -0.044 0.000 0.308 382 c C 1.592 175.751 174.090 0.115 0.000 1.263 382 c CA -0.450 55.930 56.329 0.084 0.000 1.738 382 c CB -0.156 42.408 42.510 0.090 0.000 2.237 382 c HN 0.266 nan 8.230 nan 0.000 0.600 383 G N -0.170 108.692 108.800 0.103 0.000 2.406 383 G HA2 0.366 4.300 3.960 -0.044 0.000 0.251 383 G HA3 0.366 4.300 3.960 -0.044 0.000 0.251 383 G C -0.859 174.134 174.900 0.155 0.000 1.271 383 G CA 0.190 45.368 45.100 0.130 0.000 0.859 383 G HN 0.410 nan 8.290 nan 0.000 0.540 384 Y N 2.959 123.311 120.300 0.086 0.000 2.304 384 Y HA 0.401 4.925 4.550 -0.044 0.000 0.327 384 Y C 0.274 176.217 175.900 0.071 0.000 1.209 384 Y CA -0.513 57.643 58.100 0.094 0.000 1.299 384 Y CB 0.833 39.377 38.460 0.140 0.000 1.249 384 Y HN 0.526 nan 8.280 nan 0.000 0.519 385 N N 0.000 118.186 118.700 -0.857 0.000 1.763 385 N HA 0.000 4.714 4.740 -0.044 0.000 0.220 385 N CA 0.000 52.680 53.050 -0.617 0.000 0.885 385 N CB 0.000 38.317 38.487 -0.283 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667