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 1xs7_1_D 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 SLQLCGAGFP LNQSEVLASV 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 0.000 176.634 176.600 0.056 0.000 1.382 1 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1 E CB 0.000 29.736 29.700 0.061 0.000 0.812 2 M N 2.117 121.752 119.600 0.059 0.000 2.541 2 M HA 0.205 4.685 4.480 -0.000 0.000 0.252 2 M C 0.280 176.601 176.300 0.036 0.000 1.125 2 M CA 0.220 55.561 55.300 0.069 0.000 1.091 2 M CB 0.794 33.445 32.600 0.086 0.000 1.420 2 M HN -0.088 nan 8.290 nan 0.000 0.486 3 V N 2.630 122.551 119.914 0.011 0.000 2.617 3 V HA -0.105 4.015 4.120 -0.000 0.000 0.304 3 V C 0.330 176.405 176.094 -0.032 0.000 1.040 3 V CA 0.652 62.945 62.300 -0.011 0.000 1.149 3 V CB 0.113 31.922 31.823 -0.023 0.000 0.914 3 V HN 0.537 nan 8.190 nan 0.000 0.487 4 D N 2.496 122.877 120.400 -0.032 0.000 3.090 4 D HA -0.169 4.471 4.640 -0.000 0.000 0.215 4 D C 0.943 177.216 176.300 -0.046 0.000 1.140 4 D CA 1.262 55.238 54.000 -0.041 0.000 0.937 4 D CB -1.119 39.650 40.800 -0.051 0.000 1.108 4 D HN 0.941 nan 8.370 nan 0.000 0.420 5 N N 0.261 118.949 118.700 -0.021 0.000 2.449 5 N HA -0.015 4.725 4.740 -0.000 0.000 0.191 5 N C 0.497 176.033 175.510 0.044 0.000 1.161 5 N CA 0.233 53.289 53.050 0.009 0.000 0.863 5 N CB 0.099 38.635 38.487 0.081 0.000 0.980 5 N HN 0.365 nan 8.380 nan 0.000 0.458 6 L N -0.054 121.176 121.223 0.013 0.000 2.365 6 L HA 0.546 4.886 4.340 -0.000 0.000 0.267 6 L C 0.316 177.165 176.870 -0.035 0.000 1.033 6 L CA -0.897 53.944 54.840 0.002 0.000 0.802 6 L CB 1.189 43.247 42.059 -0.002 0.000 1.267 6 L HN 0.019 nan 8.230 nan 0.000 0.457 7 R N -0.094 120.304 120.500 -0.169 0.000 2.629 7 R HA 0.656 4.996 4.340 -0.000 0.000 0.266 7 R C -0.688 175.233 176.300 -0.632 0.000 1.051 7 R CA -0.359 55.553 56.100 -0.313 0.000 0.895 7 R CB 2.201 32.335 30.300 -0.277 0.000 1.246 7 R HN 0.868 nan 8.270 nan 0.000 0.459 8 G N 1.580 110.133 108.800 -0.412 0.000 2.280 8 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.277 8 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.277 8 G C -1.707 172.812 174.900 -0.635 0.000 1.288 8 G CA -0.398 44.380 45.100 -0.535 0.000 1.075 8 G HN 0.674 nan 8.290 nan 0.000 0.480 9 K N -2.192 117.658 120.400 -0.916 0.000 2.533 9 K HA 0.721 5.041 4.320 -0.000 0.000 0.284 9 K C 1.234 177.387 176.600 -0.746 0.000 1.025 9 K CA 0.112 55.961 56.287 -0.729 0.000 0.900 9 K CB 1.261 33.596 32.500 -0.276 0.000 1.519 9 K HN 1.190 nan 8.250 nan 0.000 0.432 10 S N -0.474 115.110 115.700 -0.193 0.000 2.447 10 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 10 S C 1.782 176.352 174.600 -0.051 0.000 1.006 10 S CA 1.025 59.229 58.200 0.007 0.000 0.957 10 S CB -0.814 62.455 63.200 0.116 0.000 0.773 10 S HN 0.754 nan 8.310 nan 0.000 0.507 11 G N 1.885 110.638 108.800 -0.078 0.000 2.604 11 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 11 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 11 G C 1.462 176.346 174.900 -0.027 0.000 1.265 11 G CA 0.890 45.966 45.100 -0.041 0.000 0.804 11 G HN 0.640 nan 8.290 nan 0.000 0.579 12 Q N -0.112 119.669 119.800 -0.032 0.000 2.398 12 Q HA 0.381 4.721 4.340 -0.000 0.000 0.204 12 Q C 0.982 177.069 176.000 0.145 0.000 0.932 12 Q CA 0.291 56.142 55.803 0.080 0.000 0.916 12 Q CB 0.538 29.331 28.738 0.091 0.000 1.024 12 Q HN 0.644 nan 8.270 nan 0.000 0.504 13 G N 0.276 109.024 108.800 -0.086 0.000 2.515 13 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 13 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 13 G C -1.612 173.067 174.900 -0.369 0.000 1.274 13 G CA -1.073 43.924 45.100 -0.171 0.000 0.874 13 G HN 0.143 nan 8.290 nan 0.000 0.631 14 Y N 0.994 121.206 120.300 -0.148 0.000 2.385 14 Y HA 0.597 5.147 4.550 -0.000 0.000 0.341 14 Y C 0.715 176.479 175.900 -0.227 0.000 0.965 14 Y CA -0.453 57.504 58.100 -0.239 0.000 1.180 14 Y CB 1.040 39.398 38.460 -0.171 0.000 1.139 14 Y HN 0.712 nan 8.280 nan 0.000 0.502 15 Y N 1.156 121.464 120.300 0.013 0.000 2.567 15 Y HA 0.827 5.377 4.550 0.000 0.000 0.333 15 Y C -0.966 174.949 175.900 0.025 0.000 1.106 15 Y CA -1.941 56.138 58.100 -0.035 0.000 1.157 15 Y CB 0.607 39.074 38.460 0.012 0.000 1.277 15 Y HN 0.358 nan 8.280 nan 0.000 0.490 16 V N 0.592 120.646 119.914 0.234 0.000 3.113 16 V HA 0.489 4.609 4.120 -0.000 0.000 0.316 16 V C -1.050 175.152 176.094 0.180 0.000 1.125 16 V CA -1.031 61.372 62.300 0.171 0.000 1.026 16 V CB 1.990 33.845 31.823 0.054 0.000 1.080 16 V HN 0.994 nan 8.190 nan 0.000 0.444 17 E N 2.999 123.291 120.200 0.153 0.000 2.216 17 E HA 0.649 4.999 4.350 -0.000 0.000 0.279 17 E C -1.034 175.583 176.600 0.029 0.000 0.997 17 E CA -0.471 55.992 56.400 0.104 0.000 0.817 17 E CB 1.273 31.045 29.700 0.119 0.000 1.096 17 E HN 0.693 nan 8.360 nan 0.000 0.393 18 M N 1.904 121.514 119.600 0.017 0.000 2.520 18 M HA 0.273 4.753 4.480 -0.000 0.000 0.283 18 M C -1.126 175.180 176.300 0.010 0.000 1.237 18 M CA -0.914 54.387 55.300 0.001 0.000 0.885 18 M CB 2.592 35.187 32.600 -0.008 0.000 1.727 18 M HN 0.507 nan 8.290 nan 0.000 0.468 19 T N -0.035 114.526 114.554 0.012 0.000 2.779 19 T HA 0.694 5.044 4.350 -0.000 0.000 0.280 19 T C -0.395 174.314 174.700 0.015 0.000 0.987 19 T CA -0.858 61.246 62.100 0.007 0.000 0.966 19 T CB 0.976 69.846 68.868 0.003 0.000 0.933 19 T HN 0.613 nan 8.240 nan 0.000 0.442 20 V N 0.551 120.447 119.914 -0.029 0.000 2.417 20 V HA 0.936 5.056 4.120 -0.000 0.000 0.291 20 V C 0.601 176.693 176.094 -0.003 0.000 1.024 20 V CA 0.409 62.656 62.300 -0.089 0.000 0.861 20 V CB 0.195 31.781 31.823 -0.395 0.000 0.985 20 V HN 1.749 nan 8.190 nan 0.000 0.436 21 G N 4.046 112.880 108.800 0.058 0.000 2.725 21 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.220 21 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.220 21 G C -0.281 174.677 174.900 0.095 0.000 1.357 21 G CA -0.267 44.912 45.100 0.131 0.000 0.866 21 G HN 1.671 nan 8.290 nan 0.000 0.548 22 S N 2.654 118.415 115.700 0.101 0.000 2.659 22 S HA 0.714 5.184 4.470 -0.000 0.000 0.312 22 S C -2.098 172.536 174.600 0.058 0.000 1.114 22 S CA -0.500 57.740 58.200 0.067 0.000 1.063 22 S CB 2.696 65.933 63.200 0.061 0.000 0.996 22 S HN 0.759 nan 8.310 nan 0.000 0.478 23 P HA 0.349 nan 4.420 nan 0.000 0.277 23 P C -2.932 174.388 177.300 0.033 0.000 1.271 23 P CA -1.911 61.206 63.100 0.029 0.000 0.795 23 P CB -0.834 30.875 31.700 0.015 0.000 1.101 24 P HA 0.061 nan 4.420 nan 0.000 0.262 24 P C -0.514 176.793 177.300 0.011 0.000 1.182 24 P CA 0.837 63.948 63.100 0.018 0.000 0.761 24 P CB -0.006 31.699 31.700 0.007 0.000 0.795 25 Q N 1.794 121.602 119.800 0.013 0.000 2.456 25 Q HA 0.216 4.556 4.340 -0.000 0.000 0.252 25 Q C -0.364 175.629 176.000 -0.012 0.000 1.042 25 Q CA -0.383 55.422 55.803 0.003 0.000 0.766 25 Q CB 0.799 29.561 28.738 0.040 0.000 1.196 25 Q HN 0.378 nan 8.270 nan 0.000 0.504 26 T N 2.913 117.457 114.554 -0.017 0.000 2.946 26 T HA 0.228 4.578 4.350 -0.000 0.000 0.311 26 T C -0.088 174.605 174.700 -0.013 0.000 1.063 26 T CA 0.433 62.526 62.100 -0.012 0.000 1.139 26 T CB 0.244 69.107 68.868 -0.008 0.000 0.994 26 T HN 0.378 nan 8.240 nan 0.000 0.547 27 L N 3.027 124.249 121.223 -0.000 0.000 2.549 27 L HA 0.350 4.690 4.340 -0.000 0.000 0.259 27 L C -0.400 176.486 176.870 0.026 0.000 0.934 27 L CA -0.834 54.009 54.840 0.006 0.000 0.865 27 L CB 2.183 44.242 42.059 -0.000 0.000 1.352 27 L HN 0.607 nan 8.230 nan 0.000 0.410 28 N N 3.674 122.376 118.700 0.004 0.000 2.420 28 N HA 0.413 5.153 4.740 -0.000 0.000 0.249 28 N C -0.927 174.625 175.510 0.070 0.000 1.033 28 N CA -0.640 52.407 53.050 -0.004 0.000 0.944 28 N CB 1.015 39.333 38.487 -0.282 0.000 1.113 28 N HN 0.241 nan 8.380 nan 0.000 0.502 29 I N 3.048 123.680 120.570 0.102 0.000 2.315 29 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 29 I C 0.408 176.520 176.117 -0.007 0.000 1.006 29 I CA -0.723 60.622 61.300 0.075 0.000 1.265 29 I CB 0.705 38.732 38.000 0.044 0.000 1.387 29 I HN 0.480 nan 8.210 nan 0.000 0.475 30 L N 7.211 128.297 121.223 -0.228 0.000 2.455 30 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 30 L C -0.260 176.397 176.870 -0.355 0.000 1.174 30 L CA -0.154 54.361 54.840 -0.541 0.000 0.869 30 L CB 0.795 41.943 42.059 -1.518 0.000 1.130 30 L HN 0.328 nan 8.230 nan 0.000 0.474 31 V N 4.873 124.639 119.914 -0.247 0.000 2.372 31 V HA 0.153 4.273 4.120 -0.000 0.000 0.261 31 V C -0.263 175.702 176.094 -0.215 0.000 1.055 31 V CA -0.157 62.015 62.300 -0.213 0.000 0.930 31 V CB 0.827 32.563 31.823 -0.145 0.000 1.031 31 V HN 0.736 nan 8.190 nan 0.000 0.479 32 D N 3.219 123.488 120.400 -0.218 0.000 2.462 32 D HA 0.278 4.918 4.640 -0.000 0.000 0.245 32 D C 1.037 177.270 176.300 -0.112 0.000 1.122 32 D CA -0.251 53.654 54.000 -0.159 0.000 0.864 32 D CB 1.818 42.517 40.800 -0.168 0.000 1.098 32 D HN 0.548 nan 8.370 nan 0.000 0.541 33 T N 0.082 114.587 114.554 -0.082 0.000 3.129 33 T HA 0.195 4.545 4.350 -0.000 0.000 0.251 33 T C 1.425 176.231 174.700 0.177 0.000 1.117 33 T CA 0.098 62.197 62.100 -0.003 0.000 1.034 33 T CB 0.264 69.017 68.868 -0.192 0.000 0.968 33 T HN 0.320 nan 8.240 nan 0.000 0.526 34 G N 0.910 109.779 108.800 0.115 0.000 3.337 34 G HA2 0.446 4.406 3.960 -0.000 0.000 0.246 34 G HA3 0.446 4.406 3.960 -0.000 0.000 0.246 34 G C 0.245 175.270 174.900 0.209 0.000 1.131 34 G CA 0.083 45.292 45.100 0.182 0.000 0.773 34 G HN 0.739 nan 8.290 nan 0.000 0.544 35 S N -1.902 113.881 115.700 0.137 0.000 2.720 35 S HA 0.675 5.145 4.470 -0.000 0.000 0.287 35 S C 0.075 174.725 174.600 0.084 0.000 1.168 35 S CA -0.151 58.149 58.200 0.165 0.000 0.832 35 S CB 1.834 65.203 63.200 0.281 0.000 1.166 35 S HN -0.076 nan 8.310 nan 0.000 0.493 36 S N 0.168 115.931 115.700 0.104 0.000 2.787 36 S HA 0.367 4.837 4.470 -0.000 0.000 0.255 36 S C -0.335 174.352 174.600 0.145 0.000 1.051 36 S CA -0.413 57.835 58.200 0.079 0.000 1.124 36 S CB -0.249 62.978 63.200 0.045 0.000 1.104 36 S HN 0.704 nan 8.310 nan 0.000 0.623 37 N N 1.254 120.082 118.700 0.213 0.000 2.509 37 N HA 0.408 5.148 4.740 -0.000 0.000 0.287 37 N C -1.178 174.510 175.510 0.297 0.000 1.121 37 N CA -0.249 52.970 53.050 0.280 0.000 0.977 37 N CB 0.718 39.448 38.487 0.405 0.000 1.167 37 N HN 0.272 nan 8.380 nan 0.000 0.476 38 F N 1.485 121.483 119.950 0.080 0.000 2.325 38 F HA 0.618 5.145 4.527 0.000 0.000 0.369 38 F C -0.742 175.021 175.800 -0.062 0.000 1.095 38 F CA -0.889 57.104 58.000 -0.012 0.000 1.082 38 F CB 0.352 39.360 39.000 0.014 0.000 1.289 38 F HN 0.431 nan 8.300 nan 0.000 0.462 39 A N 6.899 129.676 122.820 -0.071 0.000 2.332 39 A HA 0.633 4.952 4.320 -0.000 0.000 0.300 39 A C -1.184 176.198 177.584 -0.338 0.000 1.153 39 A CA -0.571 51.198 52.037 -0.446 0.000 0.764 39 A CB 1.194 19.512 19.000 -1.136 0.000 1.174 39 A HN 0.712 nan 8.150 nan 0.000 0.467 40 V N 0.683 120.411 119.914 -0.309 0.000 2.881 40 V HA 0.947 5.067 4.120 -0.000 0.000 0.316 40 V C 0.531 176.674 176.094 0.082 0.000 1.070 40 V CA -0.204 62.042 62.300 -0.091 0.000 0.976 40 V CB 1.389 33.078 31.823 -0.224 0.000 1.038 40 V HN 1.321 nan 8.190 nan 0.000 0.446 41 G N 1.562 110.511 108.800 0.248 0.000 2.365 41 G HA2 0.518 4.478 3.960 -0.000 0.000 0.249 41 G HA3 0.518 4.478 3.960 -0.000 0.000 0.249 41 G C 0.354 175.372 174.900 0.197 0.000 1.288 41 G CA 0.051 45.300 45.100 0.249 0.000 0.887 41 G HN 1.869 nan 8.290 nan 0.000 0.524 42 A N 1.404 124.288 122.820 0.107 0.000 2.643 42 A HA 0.799 5.119 4.320 -0.000 0.000 0.295 42 A C 0.601 178.050 177.584 -0.224 0.000 1.065 42 A CA 0.569 52.656 52.037 0.084 0.000 0.986 42 A CB -0.080 18.961 19.000 0.068 0.000 1.212 42 A HN 1.911 nan 8.150 nan 0.000 0.516 43 A N 0.282 122.715 122.820 -0.645 0.000 2.586 43 A HA 0.797 5.117 4.320 -0.000 0.000 0.290 43 A C -3.349 173.441 177.584 -1.324 0.000 1.086 43 A CA -1.240 50.182 52.037 -1.026 0.000 0.665 43 A CB 0.827 19.593 19.000 -0.390 0.000 1.279 43 A HN 0.049 nan 8.150 nan 0.000 0.423 44 P HA 0.341 nan 4.420 nan 0.000 0.275 44 P C -1.152 176.039 177.300 -0.181 0.000 1.227 44 P CA 0.556 63.432 63.100 -0.372 0.000 0.781 44 P CB 0.697 32.331 31.700 -0.111 0.000 0.906 45 H N 2.759 121.699 119.070 -0.216 0.000 3.085 45 H HA 0.214 4.770 4.556 -0.000 0.000 0.356 45 H C -2.165 173.051 175.328 -0.187 0.000 1.178 45 H CA -1.518 54.390 56.048 -0.233 0.000 1.214 45 H CB 1.765 31.312 29.762 -0.358 0.000 1.881 45 H HN 0.048 nan 8.280 nan 0.000 0.538 46 P HA -0.169 nan 4.420 nan 0.000 0.219 46 P C 0.989 178.413 177.300 0.207 0.000 1.158 46 P CA 1.853 64.796 63.100 -0.261 0.000 0.895 46 P CB -0.060 31.213 31.700 -0.712 0.000 0.792 47 F N -2.248 117.892 119.950 0.316 0.000 2.732 47 F HA 0.186 4.713 4.527 0.000 0.000 0.303 47 F C 0.805 176.539 175.800 -0.110 0.000 1.110 47 F CA -0.669 57.370 58.000 0.065 0.000 1.355 47 F CB 0.075 39.090 39.000 0.025 0.000 1.081 47 F HN -0.176 nan 8.300 nan 0.000 0.565 48 L N 0.241 121.502 121.223 0.062 0.000 2.287 48 L HA 0.232 4.572 4.340 -0.000 0.000 0.287 48 L C 1.039 177.948 176.870 0.065 0.000 1.022 48 L CA -0.602 54.193 54.840 -0.075 0.000 0.814 48 L CB 1.204 43.117 42.059 -0.243 0.000 1.217 48 L HN 0.002 nan 8.230 nan 0.000 0.420 49 H N 4.230 123.268 119.070 -0.053 0.000 2.502 49 H HA 0.102 4.658 4.556 0.000 0.000 0.283 49 H C 0.051 175.359 175.328 -0.034 0.000 1.015 49 H CA 0.607 56.635 56.048 -0.034 0.000 1.298 49 H CB 0.411 30.142 29.762 -0.052 0.000 1.411 49 H HN 0.623 nan 8.280 nan 0.000 0.556 50 R N -1.272 119.168 120.500 -0.100 0.000 2.634 50 R HA 0.339 4.679 4.340 -0.000 0.000 0.263 50 R C -1.764 174.507 176.300 -0.049 0.000 1.060 50 R CA -1.017 54.967 56.100 -0.193 0.000 0.898 50 R CB 0.881 31.024 30.300 -0.263 0.000 1.253 50 R HN 0.105 nan 8.270 nan 0.000 0.461 51 Y N -0.687 119.563 120.300 -0.082 0.000 2.705 51 Y HA 0.568 5.118 4.550 -0.000 0.000 0.332 51 Y C -1.317 174.611 175.900 0.046 0.000 1.157 51 Y CA -1.847 56.232 58.100 -0.035 0.000 1.091 51 Y CB 0.599 39.022 38.460 -0.062 0.000 1.301 51 Y HN 0.582 nan 8.280 nan 0.000 0.488 52 Y N 2.582 122.994 120.300 0.187 0.000 2.496 52 Y HA 0.299 4.849 4.550 0.000 0.000 0.334 52 Y C -0.541 175.432 175.900 0.121 0.000 1.080 52 Y CA -0.984 57.154 58.100 0.065 0.000 1.355 52 Y CB 0.648 39.115 38.460 0.013 0.000 1.193 52 Y HN 0.688 nan 8.280 nan 0.000 0.523 53 Q N 7.320 127.094 119.800 -0.042 0.000 2.721 53 Q HA 0.254 4.594 4.340 -0.000 0.000 0.257 53 Q C 1.059 176.824 176.000 -0.391 0.000 1.070 53 Q CA -0.396 55.283 55.803 -0.207 0.000 0.910 53 Q CB 0.819 29.460 28.738 -0.161 0.000 1.163 53 Q HN 0.821 nan 8.270 nan 0.000 0.501 54 R N 0.588 120.609 120.500 -0.799 0.000 2.113 54 R HA -0.246 4.094 4.340 -0.000 0.000 0.244 54 R C 1.676 177.737 176.300 -0.398 0.000 1.142 54 R CA 1.742 57.348 56.100 -0.823 0.000 0.953 54 R CB 0.037 29.556 30.300 -1.302 0.000 0.860 54 R HN 0.567 nan 8.270 nan 0.000 0.438 55 Q N 0.211 119.831 119.800 -0.299 0.000 2.268 55 Q HA -0.176 4.164 4.340 -0.000 0.000 0.210 55 Q C 1.709 177.659 176.000 -0.083 0.000 0.988 55 Q CA 1.157 56.873 55.803 -0.145 0.000 0.883 55 Q CB -0.072 28.602 28.738 -0.107 0.000 0.911 55 Q HN 0.451 nan 8.270 nan 0.000 0.430 56 L N -0.586 120.581 121.223 -0.093 0.000 2.640 56 L HA 0.159 4.499 4.340 -0.000 0.000 0.230 56 L C 0.770 177.640 176.870 -0.000 0.000 1.123 56 L CA -0.312 54.502 54.840 -0.042 0.000 0.900 56 L CB 0.572 42.600 42.059 -0.052 0.000 1.146 56 L HN -0.132 nan 8.230 nan 0.000 0.484 57 S N -0.163 115.548 115.700 0.018 0.000 2.422 57 S HA 0.137 4.607 4.470 -0.000 0.000 0.298 57 S C 1.269 175.939 174.600 0.117 0.000 1.118 57 S CA -0.339 57.921 58.200 0.100 0.000 1.083 57 S CB 1.198 64.518 63.200 0.200 0.000 0.971 57 S HN 0.319 nan 8.310 nan 0.000 0.478 58 S N 3.207 118.960 115.700 0.090 0.000 2.507 58 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 58 S C 1.248 175.901 174.600 0.089 0.000 0.988 58 S CA 1.173 59.419 58.200 0.077 0.000 0.944 58 S CB -0.557 62.673 63.200 0.050 0.000 0.762 58 S HN 0.858 nan 8.310 nan 0.000 0.526 59 T N -2.345 112.278 114.554 0.116 0.000 3.084 59 T HA 0.264 4.614 4.350 -0.000 0.000 0.270 59 T C 0.106 174.881 174.700 0.126 0.000 1.008 59 T CA -0.679 61.478 62.100 0.096 0.000 0.900 59 T CB -0.677 68.238 68.868 0.079 0.000 1.084 59 T HN 0.437 nan 8.240 nan 0.000 0.538 60 Y N 3.177 123.521 120.300 0.073 0.000 2.597 60 Y HA 0.437 4.987 4.550 -0.000 0.000 0.336 60 Y C 0.024 175.961 175.900 0.062 0.000 1.216 60 Y CA -0.882 57.274 58.100 0.093 0.000 1.463 60 Y CB 0.496 39.001 38.460 0.074 0.000 1.303 60 Y HN 0.057 nan 8.280 nan 0.000 0.576 61 R N 4.805 124.783 120.500 -0.871 0.000 2.513 61 R HA 0.199 4.538 4.340 -0.000 0.000 0.301 61 R C -1.426 174.316 176.300 -0.930 0.000 0.968 61 R CA -1.041 54.594 56.100 -0.774 0.000 0.872 61 R CB 1.320 31.446 30.300 -0.290 0.000 1.177 61 R HN 0.689 nan 8.270 nan 0.000 0.444 62 D N 2.635 122.631 120.400 -0.673 0.000 2.255 62 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 62 D C 0.279 176.525 176.300 -0.091 0.000 1.078 62 D CA -0.176 53.687 54.000 -0.229 0.000 0.896 62 D CB 1.389 42.181 40.800 -0.014 0.000 1.194 62 D HN 0.443 nan 8.370 nan 0.000 0.429 63 L N 3.005 124.228 121.223 0.000 0.000 2.959 63 L HA 0.276 4.616 4.340 -0.000 0.000 0.259 63 L C 0.698 177.588 176.870 0.033 0.000 1.185 63 L CA -0.286 54.562 54.840 0.013 0.000 0.998 63 L CB 0.128 42.207 42.059 0.033 0.000 1.337 63 L HN 0.345 nan 8.230 nan 0.000 0.555 64 R N 1.839 122.366 120.500 0.044 0.000 2.916 64 R HA -0.224 4.116 4.340 -0.000 0.000 0.232 64 R C -0.057 176.268 176.300 0.042 0.000 0.833 64 R CA 0.836 56.963 56.100 0.045 0.000 0.566 64 R CB -1.183 29.134 30.300 0.030 0.000 1.058 64 R HN 0.269 nan 8.270 nan 0.000 0.498 65 K N -0.254 120.179 120.400 0.055 0.000 2.550 65 K HA 0.440 4.760 4.320 -0.000 0.000 0.252 65 K C -0.153 176.486 176.600 0.065 0.000 0.943 65 K CA -0.209 56.108 56.287 0.050 0.000 0.806 65 K CB 1.696 34.224 32.500 0.047 0.000 1.289 65 K HN 0.159 nan 8.250 nan 0.000 0.435 66 G N 1.055 109.887 108.800 0.053 0.000 2.557 66 G HA2 0.666 4.626 3.960 -0.000 0.000 0.302 66 G HA3 0.666 4.626 3.960 -0.000 0.000 0.302 66 G C -1.281 173.645 174.900 0.044 0.000 1.311 66 G CA -0.570 44.565 45.100 0.059 0.000 1.030 66 G HN 0.499 nan 8.290 nan 0.000 0.509 67 V N -0.594 119.333 119.914 0.022 0.000 2.823 67 V HA 0.549 4.669 4.120 -0.000 0.000 0.296 67 V C -2.078 173.888 176.094 -0.214 0.000 1.250 67 V CA -0.942 61.319 62.300 -0.066 0.000 0.939 67 V CB 1.433 33.226 31.823 -0.049 0.000 1.062 67 V HN 0.908 nan 8.190 nan 0.000 0.433 68 Y N 6.298 126.391 120.300 -0.345 0.000 2.387 68 Y HA 0.846 5.396 4.550 -0.000 0.000 0.336 68 Y C -0.979 174.542 175.900 -0.631 0.000 1.067 68 Y CA -0.574 57.263 58.100 -0.438 0.000 1.114 68 Y CB 2.134 40.433 38.460 -0.268 0.000 1.208 68 Y HN 0.510 nan 8.280 nan 0.000 0.458 69 V N 8.119 126.992 119.914 -1.734 0.000 2.610 69 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 69 V C -2.606 172.572 176.094 -1.527 0.000 1.067 69 V CA -1.412 59.954 62.300 -1.556 0.000 0.894 69 V CB 1.940 32.707 31.823 -1.761 0.000 1.015 69 V HN 0.725 nan 8.190 nan 0.000 0.432 70 P HA 0.592 nan 4.420 nan 0.000 0.290 70 P C -1.919 175.085 177.300 -0.494 0.000 1.283 70 P CA -0.550 62.201 63.100 -0.583 0.000 0.869 70 P CB 1.918 33.510 31.700 -0.180 0.000 1.100 71 Y N -0.935 119.344 120.300 -0.035 0.000 2.545 71 Y HA 0.211 4.761 4.550 -0.000 0.000 0.348 71 Y C 2.061 177.999 175.900 0.063 0.000 1.002 71 Y CA -0.418 57.713 58.100 0.052 0.000 1.039 71 Y CB 1.159 39.702 38.460 0.138 0.000 1.271 71 Y HN 0.246 nan 8.280 nan 0.000 0.467 72 T N 0.461 115.168 114.554 0.255 0.000 2.718 72 T HA -0.286 4.064 4.350 -0.000 0.000 0.266 72 T C 0.577 175.357 174.700 0.133 0.000 1.033 72 T CA 2.167 64.353 62.100 0.143 0.000 1.151 72 T CB -0.187 68.739 68.868 0.096 0.000 0.853 72 T HN 0.457 nan 8.240 nan 0.000 0.466 73 Q N -0.208 119.695 119.800 0.172 0.000 3.412 73 Q HA 0.498 4.838 4.340 -0.000 0.000 0.219 73 Q C -0.352 175.780 176.000 0.220 0.000 0.913 73 Q CA 0.321 56.217 55.803 0.154 0.000 0.722 73 Q CB 0.738 29.543 28.738 0.111 0.000 1.385 73 Q HN 0.399 nan 8.270 nan 0.000 0.461 74 G N 1.614 110.558 108.800 0.240 0.000 2.361 74 G HA2 0.408 4.368 3.960 -0.000 0.000 0.331 74 G HA3 0.408 4.368 3.960 -0.000 0.000 0.331 74 G C -2.021 173.029 174.900 0.251 0.000 1.324 74 G CA -0.319 44.961 45.100 0.301 0.000 0.984 74 G HN 0.680 nan 8.290 nan 0.000 0.586 75 K N -1.366 119.147 120.400 0.187 0.000 2.688 75 K HA 0.562 4.882 4.320 -0.000 0.000 0.270 75 K C -0.931 175.549 176.600 -0.199 0.000 1.013 75 K CA -0.655 55.536 56.287 -0.160 0.000 0.924 75 K CB 0.162 32.492 32.500 -0.283 0.000 1.378 75 K HN 1.681 nan 8.250 nan 0.000 0.402 76 W N 1.282 122.271 121.300 -0.517 0.000 2.882 76 W HA 0.797 5.457 4.660 -0.000 0.000 0.345 76 W C -1.317 174.992 176.519 -0.350 0.000 1.125 76 W CA -0.611 56.459 57.345 -0.458 0.000 1.167 76 W CB 1.428 30.445 29.460 -0.738 0.000 1.431 76 W HN 0.881 nan 8.180 nan 0.000 0.543 77 E N 1.056 121.275 120.200 0.030 0.000 2.224 77 E HA 0.594 4.944 4.350 -0.000 0.000 0.265 77 E C -0.707 176.049 176.600 0.261 0.000 0.878 77 E CA -0.439 55.952 56.400 -0.016 0.000 0.759 77 E CB 1.953 31.675 29.700 0.037 0.000 1.164 77 E HN 0.776 nan 8.360 nan 0.000 0.414 78 G N 2.801 111.768 108.800 0.278 0.000 2.727 78 G HA2 0.379 4.339 3.960 -0.000 0.000 0.289 78 G HA3 0.379 4.339 3.960 -0.000 0.000 0.289 78 G C -1.326 173.712 174.900 0.230 0.000 1.418 78 G CA -0.703 44.607 45.100 0.350 0.000 0.818 78 G HN 0.494 nan 8.290 nan 0.000 0.486 79 E N 0.595 120.914 120.200 0.199 0.000 2.114 79 E HA 0.343 4.693 4.350 -0.000 0.000 0.266 79 E C -0.158 176.555 176.600 0.188 0.000 0.896 79 E CA -0.440 56.056 56.400 0.159 0.000 0.750 79 E CB 2.086 31.859 29.700 0.122 0.000 1.121 79 E HN 0.253 nan 8.360 nan 0.000 0.413 80 L N 2.658 123.984 121.223 0.172 0.000 2.490 80 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 80 L C 0.845 177.819 176.870 0.173 0.000 1.201 80 L CA 0.286 55.228 54.840 0.171 0.000 0.869 80 L CB 0.270 42.409 42.059 0.134 0.000 1.123 80 L HN 0.725 nan 8.230 nan 0.000 0.484 81 G N 1.344 110.255 108.800 0.185 0.000 2.650 81 G HA2 0.629 4.589 3.960 -0.000 0.000 0.310 81 G HA3 0.629 4.589 3.960 -0.000 0.000 0.310 81 G C -1.120 173.856 174.900 0.127 0.000 1.270 81 G CA 0.209 45.404 45.100 0.158 0.000 0.810 81 G HN 0.640 nan 8.290 nan 0.000 0.493 82 T N -2.262 112.340 114.554 0.080 0.000 2.853 82 T HA 0.718 5.068 4.350 -0.000 0.000 0.311 82 T C -1.869 172.908 174.700 0.129 0.000 1.307 82 T CA -0.534 61.622 62.100 0.093 0.000 1.019 82 T CB 2.963 71.853 68.868 0.037 0.000 1.264 82 T HN 0.685 nan 8.240 nan 0.000 0.497 83 D N -0.142 120.343 120.400 0.141 0.000 2.713 83 D HA 0.362 5.002 4.640 -0.000 0.000 0.306 83 D C -1.091 175.283 176.300 0.122 0.000 1.299 83 D CA -0.619 53.476 54.000 0.158 0.000 0.823 83 D CB 1.783 42.724 40.800 0.234 0.000 1.353 83 D HN 0.701 nan 8.370 nan 0.000 0.447 84 L N 1.355 122.644 121.223 0.110 0.000 2.290 84 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 84 L C -0.136 176.802 176.870 0.113 0.000 1.078 84 L CA -0.654 54.243 54.840 0.095 0.000 0.815 84 L CB 1.284 43.384 42.059 0.068 0.000 1.162 84 L HN 0.060 nan 8.230 nan 0.000 0.435 85 V N 2.534 122.545 119.914 0.161 0.000 2.715 85 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 85 V C -0.080 176.117 176.094 0.171 0.000 1.054 85 V CA -0.322 62.107 62.300 0.215 0.000 0.928 85 V CB 2.219 34.313 31.823 0.451 0.000 1.007 85 V HN 0.834 nan 8.190 nan 0.000 0.437 86 S N 3.149 118.923 115.700 0.123 0.000 2.564 86 S HA 0.667 5.137 4.470 -0.000 0.000 0.274 86 S C -0.872 173.756 174.600 0.048 0.000 1.124 86 S CA -0.478 57.770 58.200 0.080 0.000 0.869 86 S CB 1.807 65.031 63.200 0.039 0.000 1.105 86 S HN 0.531 nan 8.310 nan 0.000 0.472 87 I N 3.270 123.863 120.570 0.037 0.000 2.412 87 I HA 0.262 4.432 4.170 -0.000 0.000 0.279 87 I C -1.924 174.176 176.117 -0.029 0.000 1.063 87 I CA -2.172 59.132 61.300 0.006 0.000 1.193 87 I CB 1.371 39.391 38.000 0.032 0.000 1.370 87 I HN 0.398 nan 8.210 nan 0.000 0.479 88 P HA -0.234 nan 4.420 nan 0.000 0.216 88 P C 0.376 177.536 177.300 -0.233 0.000 1.151 88 P CA 1.666 64.628 63.100 -0.230 0.000 0.953 88 P CB 0.009 31.476 31.700 -0.389 0.000 0.789 89 H N -0.563 118.528 119.070 0.035 0.000 2.680 89 H HA 0.567 5.123 4.556 0.000 0.000 0.224 89 H C 0.980 176.331 175.328 0.038 0.000 1.866 89 H CA 0.217 56.286 56.048 0.036 0.000 1.302 89 H CB -0.651 29.133 29.762 0.036 0.000 1.709 89 H HN 0.162 nan 8.280 nan 0.000 0.537 90 G N 1.130 109.993 108.800 0.104 0.000 2.706 90 G HA2 0.273 4.233 3.960 -0.000 0.000 0.307 90 G HA3 0.273 4.233 3.960 -0.000 0.000 0.307 90 G C -2.854 172.089 174.900 0.071 0.000 1.307 90 G CA -1.289 43.865 45.100 0.090 0.000 0.790 90 G HN -0.006 nan 8.290 nan 0.000 0.503 91 P HA 0.029 nan 4.420 nan 0.000 0.266 91 P C -0.610 176.711 177.300 0.035 0.000 1.195 91 P CA -0.185 62.946 63.100 0.051 0.000 0.768 91 P CB 0.669 32.395 31.700 0.043 0.000 0.838 92 N N 2.278 120.995 118.700 0.029 0.000 2.671 92 N HA 0.193 4.933 4.740 -0.000 0.000 0.274 92 N C -0.432 175.081 175.510 0.006 0.000 1.188 92 N CA 0.098 53.159 53.050 0.019 0.000 1.065 92 N CB -0.416 38.084 38.487 0.021 0.000 1.415 92 N HN 0.232 nan 8.380 nan 0.000 0.511 93 V N -0.630 119.285 119.914 0.002 0.000 3.147 93 V HA 0.623 4.743 4.120 -0.000 0.000 0.306 93 V C -0.236 175.855 176.094 -0.004 0.000 1.209 93 V CA -0.813 61.477 62.300 -0.016 0.000 1.023 93 V CB 1.967 33.763 31.823 -0.045 0.000 1.059 93 V HN 0.126 nan 8.190 nan 0.000 0.435 94 T N 2.439 116.985 114.554 -0.013 0.000 2.847 94 T HA 0.723 5.073 4.350 -0.000 0.000 0.291 94 T C -0.468 174.222 174.700 -0.017 0.000 0.998 94 T CA -0.303 61.800 62.100 0.006 0.000 0.967 94 T CB 1.206 70.080 68.868 0.009 0.000 0.954 94 T HN 1.513 nan 8.240 nan 0.000 0.441 95 V N 1.734 121.643 119.914 -0.008 0.000 2.769 95 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 95 V C -0.296 175.796 176.094 -0.003 0.000 1.061 95 V CA -1.474 60.787 62.300 -0.064 0.000 0.931 95 V CB 1.967 33.666 31.823 -0.207 0.000 1.010 95 V HN 0.810 nan 8.190 nan 0.000 0.433 96 R N 2.360 122.848 120.500 -0.020 0.000 2.229 96 R HA 0.790 5.130 4.340 -0.000 0.000 0.328 96 R C -0.347 175.973 176.300 0.032 0.000 1.009 96 R CA 0.237 56.356 56.100 0.031 0.000 0.864 96 R CB 0.979 31.289 30.300 0.016 0.000 1.085 96 R HN 1.217 nan 8.270 nan 0.000 0.453 97 A N 4.061 126.960 122.820 0.132 0.000 2.469 97 A HA 0.411 4.731 4.320 -0.000 0.000 0.299 97 A C -1.021 176.701 177.584 0.231 0.000 1.098 97 A CA -1.064 51.083 52.037 0.184 0.000 0.737 97 A CB 1.321 20.531 19.000 0.351 0.000 1.312 97 A HN 0.800 nan 8.150 nan 0.000 0.414 98 N N 0.872 119.701 118.700 0.216 0.000 2.468 98 N HA 0.228 4.968 4.740 -0.000 0.000 0.265 98 N C -0.893 174.747 175.510 0.216 0.000 1.199 98 N CA 0.740 53.904 53.050 0.189 0.000 0.928 98 N CB 0.514 39.102 38.487 0.168 0.000 1.059 98 N HN 0.496 nan 8.380 nan 0.000 0.467 99 I N 1.247 121.888 120.570 0.117 0.000 2.410 99 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 99 I C 0.028 176.166 176.117 0.035 0.000 1.009 99 I CA -0.941 60.322 61.300 -0.062 0.000 1.111 99 I CB 1.651 39.533 38.000 -0.196 0.000 1.262 99 I HN 0.371 nan 8.210 nan 0.000 0.443 100 A N 5.653 128.472 122.820 -0.002 0.000 2.506 100 A HA 0.669 4.989 4.320 -0.000 0.000 0.320 100 A C 0.568 178.156 177.584 0.006 0.000 1.424 100 A CA -0.455 51.645 52.037 0.105 0.000 1.044 100 A CB 0.097 19.259 19.000 0.269 0.000 1.140 100 A HN 0.815 nan 8.150 nan 0.000 0.538 101 A N 4.059 126.959 122.820 0.132 0.000 2.489 101 A HA 0.413 4.733 4.320 -0.000 0.000 0.289 101 A C 0.321 177.976 177.584 0.118 0.000 1.216 101 A CA -0.134 51.991 52.037 0.147 0.000 0.883 101 A CB -0.675 18.423 19.000 0.163 0.000 1.110 101 A HN 0.769 nan 8.150 nan 0.000 0.523 102 I N 3.545 124.141 120.570 0.044 0.000 2.581 102 I HA -0.027 4.143 4.170 -0.000 0.000 0.285 102 I C 1.629 177.839 176.117 0.155 0.000 1.129 102 I CA 0.627 62.000 61.300 0.121 0.000 1.397 102 I CB 0.688 38.704 38.000 0.027 0.000 1.399 102 I HN 0.836 nan 8.210 nan 0.000 0.537 103 T N 0.922 115.574 114.554 0.163 0.000 2.990 103 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 103 T C 0.380 175.145 174.700 0.109 0.000 1.041 103 T CA -0.105 62.050 62.100 0.091 0.000 1.010 103 T CB 0.396 69.301 68.868 0.062 0.000 1.003 103 T HN 0.480 nan 8.240 nan 0.000 0.499 104 E N 0.995 121.295 120.200 0.166 0.000 2.352 104 E HA 0.584 4.934 4.350 -0.000 0.000 0.280 104 E C -1.646 175.075 176.600 0.202 0.000 0.930 104 E CA -0.422 56.075 56.400 0.161 0.000 0.765 104 E CB 2.149 31.913 29.700 0.107 0.000 1.219 104 E HN 0.329 nan 8.360 nan 0.000 0.434 105 S N 2.190 118.027 115.700 0.229 0.000 2.542 105 S HA 0.596 5.066 4.470 -0.000 0.000 0.276 105 S C -1.660 173.079 174.600 0.232 0.000 1.148 105 S CA -1.129 57.199 58.200 0.214 0.000 0.886 105 S CB 1.509 64.837 63.200 0.213 0.000 1.109 105 S HN 0.400 nan 8.310 nan 0.000 0.458 106 D N 0.976 121.489 120.400 0.189 0.000 2.502 106 D HA 0.439 5.079 4.640 -0.000 0.000 0.249 106 D C -0.881 175.554 176.300 0.226 0.000 1.092 106 D CA -0.396 53.717 54.000 0.188 0.000 0.839 106 D CB 0.914 41.794 40.800 0.133 0.000 1.264 106 D HN 0.659 nan 8.370 nan 0.000 0.511 107 K N 2.844 123.387 120.400 0.238 0.000 3.689 107 K HA -0.240 4.080 4.320 -0.000 0.000 0.276 107 K C -0.620 176.168 176.600 0.313 0.000 0.932 107 K CA 0.448 56.883 56.287 0.247 0.000 0.758 107 K CB -0.941 31.675 32.500 0.193 0.000 1.500 107 K HN 0.522 nan 8.250 nan 0.000 0.448 108 F N -0.158 119.857 119.950 0.108 0.000 2.212 108 F HA 0.283 4.810 4.527 -0.000 0.000 0.262 108 F C 0.047 175.823 175.800 -0.040 0.000 0.906 108 F CA -0.358 57.655 58.000 0.022 0.000 1.127 108 F CB 0.543 39.480 39.000 -0.104 0.000 1.178 108 F HN -0.002 nan 8.300 nan 0.000 0.779 109 F N 3.837 123.760 119.950 -0.044 0.000 2.533 109 F HA 0.226 4.753 4.527 -0.000 0.000 0.378 109 F C 0.348 176.056 175.800 -0.153 0.000 1.070 109 F CA 0.010 57.778 58.000 -0.387 0.000 1.172 109 F CB 0.015 38.755 39.000 -0.433 0.000 1.085 109 F HN -0.183 nan 8.300 nan 0.000 0.552 110 I N 3.614 123.999 120.570 -0.308 0.000 2.529 110 I HA -0.008 4.162 4.170 -0.000 0.000 0.284 110 I C 0.508 176.389 176.117 -0.393 0.000 1.082 110 I CA -0.138 61.031 61.300 -0.219 0.000 1.406 110 I CB 0.651 38.521 38.000 -0.217 0.000 1.405 110 I HN 0.594 nan 8.210 nan 0.000 0.548 111 N N 4.522 122.789 118.700 -0.722 0.000 2.405 111 N HA 0.221 4.961 4.740 -0.000 0.000 0.260 111 N C 0.817 175.975 175.510 -0.587 0.000 1.152 111 N CA 0.714 53.008 53.050 -1.260 0.000 0.948 111 N CB 0.437 37.712 38.487 -2.021 0.000 1.111 111 N HN 0.949 nan 8.380 nan 0.000 0.485 112 G N 1.678 110.223 108.800 -0.425 0.000 2.254 112 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.225 112 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.225 112 G C 1.117 175.900 174.900 -0.194 0.000 1.003 112 G CA 0.456 45.402 45.100 -0.255 0.000 0.622 112 G HN 0.735 nan 8.290 nan 0.000 0.507 113 S N 1.034 116.580 115.700 -0.257 0.000 2.380 113 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 113 S C 1.448 176.007 174.600 -0.068 0.000 1.043 113 S CA 2.049 60.149 58.200 -0.166 0.000 1.038 113 S CB -0.401 62.504 63.200 -0.491 0.000 0.872 113 S HN 1.985 nan 8.310 nan 0.000 0.456 114 N N -0.368 118.157 118.700 -0.291 0.000 2.967 114 N HA -0.110 4.630 4.740 -0.000 0.000 0.241 114 N C -0.510 174.683 175.510 -0.529 0.000 0.983 114 N CA 1.331 54.207 53.050 -0.290 0.000 0.918 114 N CB -1.804 36.626 38.487 -0.095 0.000 1.109 114 N HN 0.879 nan 8.380 nan 0.000 0.567 115 W N -0.249 120.782 121.300 -0.448 0.000 2.666 115 W HA 0.682 5.342 4.660 -0.000 0.000 0.334 115 W C 0.087 176.523 176.519 -0.138 0.000 1.051 115 W CA -0.668 56.409 57.345 -0.446 0.000 1.224 115 W CB 0.608 29.875 29.460 -0.322 0.000 1.405 115 W HN -0.046 nan 8.180 nan 0.000 0.513 116 E N 1.904 122.224 120.200 0.201 0.000 2.498 116 E HA 0.298 4.648 4.350 -0.000 0.000 0.203 116 E C 0.798 177.678 176.600 0.467 0.000 1.013 116 E CA 0.125 56.649 56.400 0.206 0.000 0.927 116 E CB 1.251 30.981 29.700 0.050 0.000 1.012 116 E HN 0.582 nan 8.360 nan 0.000 0.482 117 G N 0.200 109.301 108.800 0.501 0.000 2.725 117 G HA2 0.667 4.627 3.960 -0.000 0.000 0.288 117 G HA3 0.667 4.627 3.960 -0.000 0.000 0.288 117 G C -1.617 173.404 174.900 0.201 0.000 1.399 117 G CA -0.680 44.626 45.100 0.344 0.000 0.859 117 G HN 0.084 nan 8.290 nan 0.000 0.479 118 I N 0.231 120.859 120.570 0.096 0.000 2.533 118 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 118 I C -1.606 174.544 176.117 0.056 0.000 1.056 118 I CA -1.081 60.182 61.300 -0.061 0.000 1.057 118 I CB 1.950 39.929 38.000 -0.035 0.000 1.240 118 I HN 0.413 nan 8.210 nan 0.000 0.423 119 L N 8.225 129.390 121.223 -0.096 0.000 2.264 119 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 119 L C 0.182 176.958 176.870 -0.157 0.000 1.039 119 L CA -0.038 54.679 54.840 -0.204 0.000 0.829 119 L CB 0.946 42.739 42.059 -0.444 0.000 1.211 119 L HN 0.646 nan 8.230 nan 0.000 0.427 120 G N 5.819 114.596 108.800 -0.039 0.000 2.508 120 G HA2 0.273 4.233 3.960 -0.000 0.000 0.301 120 G HA3 0.273 4.233 3.960 -0.000 0.000 0.301 120 G C 0.722 175.586 174.900 -0.061 0.000 0.965 120 G CA -0.399 44.699 45.100 -0.003 0.000 1.339 120 G HN 0.779 nan 8.290 nan 0.000 0.455 121 L N 1.565 122.704 121.223 -0.140 0.000 2.610 121 L HA 0.091 4.431 4.340 -0.000 0.000 0.232 121 L C 2.175 178.984 176.870 -0.102 0.000 1.149 121 L CA 0.027 54.735 54.840 -0.219 0.000 0.872 121 L CB -0.395 41.371 42.059 -0.488 0.000 0.992 121 L HN 0.561 nan 8.230 nan 0.000 0.447 122 A N -0.689 122.055 122.820 -0.126 0.000 2.311 122 A HA 0.272 4.592 4.320 -0.000 0.000 0.272 122 A C -0.481 176.834 177.584 -0.448 0.000 1.438 122 A CA 0.005 51.789 52.037 -0.422 0.000 0.819 122 A CB -0.078 18.791 19.000 -0.219 0.000 1.336 122 A HN 0.107 nan 8.150 nan 0.000 0.528 123 Y N -2.059 118.124 120.300 -0.195 0.000 2.403 123 Y HA 0.465 5.015 4.550 -0.000 0.000 0.323 123 Y C 1.598 177.486 175.900 -0.019 0.000 1.226 123 Y CA -0.005 58.057 58.100 -0.064 0.000 1.235 123 Y CB 1.143 39.576 38.460 -0.044 0.000 1.248 123 Y HN 0.732 nan 8.280 nan 0.000 0.489 124 A N 1.148 124.085 122.820 0.194 0.000 1.894 124 A HA -0.383 3.937 4.320 -0.000 0.000 0.220 124 A C 2.041 179.681 177.584 0.092 0.000 1.237 124 A CA 2.556 54.666 52.037 0.121 0.000 0.660 124 A CB -1.046 18.021 19.000 0.112 0.000 0.835 124 A HN 0.992 nan 8.150 nan 0.000 0.461 125 E N 0.053 120.318 120.200 0.108 0.000 2.276 125 E HA -0.268 4.082 4.350 -0.000 0.000 0.226 125 E C 1.538 178.172 176.600 0.056 0.000 1.090 125 E CA 2.525 58.979 56.400 0.091 0.000 0.930 125 E CB -0.533 29.263 29.700 0.161 0.000 0.791 125 E HN 0.846 nan 8.360 nan 0.000 0.467 126 I N -2.489 118.077 120.570 -0.005 0.000 3.793 126 I HA 0.370 4.540 4.170 -0.000 0.000 0.315 126 I C 0.826 176.927 176.117 -0.027 0.000 1.275 126 I CA -0.094 61.150 61.300 -0.094 0.000 1.214 126 I CB -0.250 37.521 38.000 -0.382 0.000 1.018 126 I HN 0.069 nan 8.210 nan 0.000 0.439 127 A N 2.117 124.948 122.820 0.020 0.000 2.448 127 A HA 0.478 4.798 4.320 -0.000 0.000 0.239 127 A C 0.130 177.733 177.584 0.032 0.000 1.080 127 A CA -0.043 52.023 52.037 0.049 0.000 0.779 127 A CB 0.317 19.361 19.000 0.073 0.000 1.026 127 A HN 0.358 nan 8.150 nan 0.000 0.499 128 R N 1.050 121.572 120.500 0.036 0.000 2.599 128 R HA 0.402 4.741 4.340 -0.000 0.000 0.295 128 R C -2.369 173.947 176.300 0.026 0.000 0.963 128 R CA -2.231 53.864 56.100 -0.008 0.000 0.883 128 R CB 0.982 31.218 30.300 -0.107 0.000 1.171 128 R HN 0.404 nan 8.270 nan 0.000 0.450 129 P HA -0.099 nan 4.420 nan 0.000 0.215 129 P C -0.174 177.133 177.300 0.011 0.000 1.157 129 P CA 1.254 64.356 63.100 0.002 0.000 0.859 129 P CB 0.322 32.027 31.700 0.009 0.000 0.786 130 D N -1.863 118.551 120.400 0.023 0.000 2.654 130 D HA 0.040 4.680 4.640 -0.000 0.000 0.255 130 D C 0.186 176.507 176.300 0.034 0.000 1.101 130 D CA -0.710 53.304 54.000 0.024 0.000 1.116 130 D CB -0.247 40.566 40.800 0.021 0.000 1.348 130 D HN -0.009 nan 8.370 nan 0.000 0.609 131 D N -1.178 119.242 120.400 0.034 0.000 2.338 131 D HA -0.091 4.549 4.640 -0.000 0.000 0.239 131 D C 0.709 177.036 176.300 0.046 0.000 1.095 131 D CA 0.241 54.267 54.000 0.043 0.000 0.888 131 D CB -0.248 40.575 40.800 0.039 0.000 0.899 131 D HN 0.261 nan 8.370 nan 0.000 0.525 132 S N -0.367 115.358 115.700 0.042 0.000 2.517 132 S HA 0.029 4.499 4.470 -0.000 0.000 0.214 132 S C 0.905 175.535 174.600 0.050 0.000 0.991 132 S CA -0.563 57.661 58.200 0.041 0.000 0.906 132 S CB -0.240 62.979 63.200 0.031 0.000 0.789 132 S HN 0.141 nan 8.310 nan 0.000 0.513 133 L N 3.726 124.986 121.223 0.061 0.000 2.395 133 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 133 L C 0.284 177.208 176.870 0.089 0.000 1.223 133 L CA -0.276 54.611 54.840 0.078 0.000 1.093 133 L CB -0.682 41.433 42.059 0.092 0.000 1.349 133 L HN 0.349 nan 8.230 nan 0.000 0.427 134 E N 5.608 125.853 120.200 0.076 0.000 3.072 134 E HA -0.086 4.264 4.350 -0.000 0.000 0.241 134 E C -1.998 174.660 176.600 0.097 0.000 0.962 134 E CA -0.865 55.579 56.400 0.073 0.000 0.955 134 E CB 0.304 30.030 29.700 0.044 0.000 0.899 134 E HN 0.437 nan 8.360 nan 0.000 0.547 135 P HA -0.107 nan 4.420 nan 0.000 0.270 135 P C -0.053 177.332 177.300 0.142 0.000 1.221 135 P CA -0.017 63.166 63.100 0.138 0.000 0.788 135 P CB 0.356 32.124 31.700 0.112 0.000 0.904 136 F N 1.344 121.305 119.950 0.018 0.000 2.075 136 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 136 F C 2.068 177.834 175.800 -0.056 0.000 1.113 136 F CA 1.269 59.240 58.000 -0.048 0.000 1.218 136 F CB -0.692 38.169 39.000 -0.233 0.000 0.984 136 F HN 0.178 nan 8.300 nan 0.000 0.472 137 F N 1.466 121.434 119.950 0.031 0.000 2.236 137 F HA -0.249 4.278 4.527 -0.000 0.000 0.302 137 F C 2.169 177.885 175.800 -0.140 0.000 1.073 137 F CA 1.944 59.895 58.000 -0.083 0.000 1.336 137 F CB -0.550 38.416 39.000 -0.057 0.000 1.040 137 F HN 0.090 nan 8.300 nan 0.000 0.507 138 D N -0.853 119.531 120.400 -0.026 0.000 2.091 138 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 138 D C 2.406 178.592 176.300 -0.189 0.000 0.980 138 D CA 1.573 55.545 54.000 -0.047 0.000 0.831 138 D CB -0.337 40.488 40.800 0.042 0.000 0.987 138 D HN 0.210 nan 8.370 nan 0.000 0.460 139 S N 1.292 116.850 115.700 -0.237 0.000 2.380 139 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 139 S C 1.975 176.340 174.600 -0.391 0.000 1.043 139 S CA 0.707 58.741 58.200 -0.276 0.000 1.038 139 S CB -0.412 62.610 63.200 -0.296 0.000 0.872 139 S HN 0.153 nan 8.310 nan 0.000 0.456 140 L N 1.780 122.626 121.223 -0.628 0.000 1.994 140 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 140 L C 2.223 178.820 176.870 -0.456 0.000 1.071 140 L CA 1.637 56.094 54.840 -0.639 0.000 0.745 140 L CB -0.663 40.867 42.059 -0.881 0.000 0.892 140 L HN 0.160 nan 8.230 nan 0.000 0.431 141 V N -0.548 119.089 119.914 -0.461 0.000 2.626 141 V HA -0.236 3.884 4.120 -0.000 0.000 0.252 141 V C 2.488 178.492 176.094 -0.149 0.000 1.067 141 V CA 1.714 63.850 62.300 -0.272 0.000 1.081 141 V CB -0.680 31.040 31.823 -0.172 0.000 0.686 141 V HN 0.451 nan 8.190 nan 0.000 0.468 142 K N -0.298 120.011 120.400 -0.151 0.000 2.076 142 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 142 K C 2.166 178.698 176.600 -0.113 0.000 1.051 142 K CA 1.083 57.312 56.287 -0.097 0.000 0.949 142 K CB -0.115 32.338 32.500 -0.079 0.000 0.726 142 K HN 0.477 nan 8.250 nan 0.000 0.443 143 Q N 0.350 120.057 119.800 -0.156 0.000 2.378 143 Q HA -0.034 4.306 4.340 -0.000 0.000 0.205 143 Q C 0.796 176.683 176.000 -0.189 0.000 0.954 143 Q CA 0.939 56.649 55.803 -0.156 0.000 0.901 143 Q CB 0.390 29.033 28.738 -0.160 0.000 0.981 143 Q HN 0.364 nan 8.270 nan 0.000 0.483 144 T N -3.754 110.678 114.554 -0.204 0.000 2.676 144 T HA 0.257 4.607 4.350 -0.000 0.000 0.269 144 T C 0.442 175.027 174.700 -0.191 0.000 0.952 144 T CA -0.790 61.166 62.100 -0.240 0.000 1.040 144 T CB 0.935 69.696 68.868 -0.179 0.000 1.352 144 T HN -0.047 nan 8.240 nan 0.000 0.554 145 H N -0.760 118.278 119.070 -0.054 0.000 2.553 145 H HA 0.334 4.890 4.556 0.000 0.000 0.276 145 H C 0.631 175.941 175.328 -0.031 0.000 0.979 145 H CA -0.038 55.990 56.048 -0.034 0.000 1.268 145 H CB -0.263 29.489 29.762 -0.017 0.000 1.450 145 H HN 0.352 nan 8.280 nan 0.000 0.527 146 V N 4.514 124.470 119.914 0.070 0.000 2.971 146 V HA -0.158 3.962 4.120 -0.000 0.000 0.289 146 V C -1.970 174.154 176.094 0.051 0.000 1.298 146 V CA -0.366 61.953 62.300 0.033 0.000 1.374 146 V CB -0.612 31.177 31.823 -0.057 0.000 0.823 146 V HN 0.180 nan 8.190 nan 0.000 0.473 147 P HA 0.008 nan 4.420 nan 0.000 0.265 147 P C 0.155 177.563 177.300 0.181 0.000 1.187 147 P CA -0.066 63.102 63.100 0.113 0.000 0.766 147 P CB 0.252 32.016 31.700 0.107 0.000 0.820 148 N N 3.526 122.344 118.700 0.196 0.000 3.103 148 N HA 0.172 4.912 4.740 -0.000 0.000 0.305 148 N C -0.905 174.852 175.510 0.412 0.000 1.232 148 N CA 0.212 53.467 53.050 0.341 0.000 1.190 148 N CB -1.124 37.521 38.487 0.264 0.000 1.461 148 N HN 0.354 nan 8.380 nan 0.000 0.538 149 L N 1.309 122.828 121.223 0.493 0.000 2.643 149 L HA 0.555 4.895 4.340 -0.000 0.000 0.256 149 L C -1.937 175.136 176.870 0.339 0.000 0.931 149 L CA -0.951 54.059 54.840 0.283 0.000 0.895 149 L CB 0.890 43.027 42.059 0.130 0.000 1.430 149 L HN 0.127 nan 8.230 nan 0.000 0.419 150 F N 1.548 121.467 119.950 -0.051 0.000 2.599 150 F HA 0.923 5.450 4.527 0.000 0.000 0.311 150 F C -0.847 174.914 175.800 -0.065 0.000 1.076 150 F CA -0.436 57.527 58.000 -0.061 0.000 0.937 150 F CB 1.675 40.530 39.000 -0.241 0.000 1.282 150 F HN 0.528 nan 8.300 nan 0.000 0.460 151 S N 2.462 118.181 115.700 0.032 0.000 2.600 151 S HA 0.884 5.354 4.470 -0.000 0.000 0.300 151 S C -1.393 173.252 174.600 0.074 0.000 1.087 151 S CA -0.876 57.235 58.200 -0.148 0.000 0.965 151 S CB 2.057 65.088 63.200 -0.282 0.000 1.089 151 S HN 0.864 nan 8.310 nan 0.000 0.496 152 L N 1.079 122.300 121.223 -0.005 0.000 2.408 152 L HA 0.576 4.916 4.340 -0.000 0.000 0.268 152 L C -0.681 176.291 176.870 0.169 0.000 0.986 152 L CA -0.360 54.549 54.840 0.115 0.000 0.820 152 L CB 2.229 44.369 42.059 0.136 0.000 1.303 152 L HN 0.779 nan 8.230 nan 0.000 0.411 153 Q N 4.481 124.370 119.800 0.148 0.000 2.490 153 Q HA 0.465 4.805 4.340 -0.000 0.000 0.255 153 Q C -1.783 174.155 176.000 -0.103 0.000 0.997 153 Q CA -0.442 55.424 55.803 0.105 0.000 0.709 153 Q CB 1.417 30.207 28.738 0.087 0.000 1.255 153 Q HN 0.600 nan 8.270 nan 0.000 0.486 154 L N 2.520 123.616 121.223 -0.211 0.000 2.307 154 L HA 0.569 4.909 4.340 -0.000 0.000 0.282 154 L C -0.587 176.045 176.870 -0.395 0.000 1.051 154 L CA -0.826 53.669 54.840 -0.576 0.000 0.804 154 L CB 1.505 43.092 42.059 -0.788 0.000 1.197 154 L HN 0.635 nan 8.230 nan 0.000 0.431 155 C N 2.341 121.396 119.300 -0.409 0.000 2.322 155 C HA 0.586 5.046 4.460 -0.000 0.000 0.324 155 C C 0.779 175.770 174.990 0.002 0.000 1.249 155 C CA -0.955 57.980 59.018 -0.137 0.000 1.453 155 C CB 0.635 28.327 27.740 -0.080 0.000 2.145 155 C HN 0.922 nan 8.230 nan 0.000 0.466 156 G N 1.671 110.476 108.800 0.009 0.000 2.338 156 G HA2 0.485 4.445 3.960 -0.000 0.000 0.298 156 G HA3 0.485 4.445 3.960 -0.000 0.000 0.298 156 G C 0.790 175.633 174.900 -0.094 0.000 1.140 156 G CA 0.207 45.323 45.100 0.028 0.000 0.860 156 G HN 1.057 nan 8.290 nan 0.000 0.470 157 A N 1.515 124.193 122.820 -0.236 0.000 2.019 157 A HA 0.336 4.656 4.320 -0.000 0.000 0.219 157 A C 2.276 179.580 177.584 -0.467 0.000 1.164 157 A CA 1.927 53.635 52.037 -0.548 0.000 0.644 157 A CB -0.539 17.780 19.000 -1.135 0.000 0.805 157 A HN 2.282 nan 8.150 nan 0.000 0.449 158 G N -2.504 106.160 108.800 -0.227 0.000 2.217 158 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 158 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 158 G C 0.164 175.213 174.900 0.249 0.000 0.990 158 G CA 0.524 45.649 45.100 0.041 0.000 0.627 158 G HN 1.428 nan 8.290 nan 0.000 0.522 159 F N -0.676 119.343 119.950 0.115 0.000 2.650 159 F HA 0.865 5.392 4.527 -0.000 0.000 0.320 159 F C -2.631 173.196 175.800 0.045 0.000 1.091 159 F CA -2.898 55.158 58.000 0.093 0.000 0.962 159 F CB 0.779 39.820 39.000 0.067 0.000 1.363 159 F HN -0.020 nan 8.300 nan 0.000 0.482 160 P HA 0.338 nan 4.420 nan 0.000 0.276 160 P C -1.314 176.068 177.300 0.136 0.000 1.230 160 P CA -0.007 63.138 63.100 0.075 0.000 0.776 160 P CB 1.624 33.356 31.700 0.052 0.000 0.888 161 L N 2.906 124.142 121.223 0.023 0.000 2.342 161 L HA 0.472 4.812 4.340 -0.000 0.000 0.271 161 L C 0.817 177.706 176.870 0.031 0.000 1.008 161 L CA -0.698 54.175 54.840 0.056 0.000 0.818 161 L CB 0.985 43.030 42.059 -0.023 0.000 1.296 161 L HN 0.403 nan 8.230 nan 0.000 0.427 162 N N 1.481 120.208 118.700 0.044 0.000 2.509 162 N HA 0.080 4.820 4.740 -0.000 0.000 0.287 162 N C 0.439 175.953 175.510 0.007 0.000 1.121 162 N CA -0.552 52.508 53.050 0.018 0.000 0.977 162 N CB 1.352 39.852 38.487 0.021 0.000 1.167 162 N HN 0.778 nan 8.380 nan 0.000 0.476 163 Q N 1.170 120.964 119.800 -0.010 0.000 2.404 163 Q HA -0.193 4.147 4.340 -0.000 0.000 0.214 163 Q C 0.818 176.817 176.000 -0.002 0.000 0.992 163 Q CA 1.811 57.606 55.803 -0.014 0.000 0.899 163 Q CB 0.092 28.809 28.738 -0.036 0.000 0.921 163 Q HN 0.740 nan 8.270 nan 0.000 0.453 164 S N -0.095 115.607 115.700 0.004 0.000 2.362 164 S HA -0.093 4.377 4.470 -0.000 0.000 0.221 164 S C 1.489 176.103 174.600 0.023 0.000 1.032 164 S CA 0.945 59.151 58.200 0.010 0.000 0.973 164 S CB -0.073 63.132 63.200 0.009 0.000 0.849 164 S HN 0.426 nan 8.310 nan 0.000 0.465 165 E N 0.805 121.024 120.200 0.032 0.000 2.077 165 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 165 E C 2.086 178.705 176.600 0.032 0.000 0.989 165 E CA 1.164 57.591 56.400 0.046 0.000 0.800 165 E CB -0.220 29.526 29.700 0.077 0.000 0.746 165 E HN 0.246 nan 8.360 nan 0.000 0.452 166 V N 1.477 121.402 119.914 0.017 0.000 2.231 166 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 166 V C 2.395 178.508 176.094 0.032 0.000 1.054 166 V CA 1.802 64.105 62.300 0.005 0.000 1.015 166 V CB -0.737 31.091 31.823 0.009 0.000 0.638 166 V HN 0.279 nan 8.190 nan 0.000 0.444 167 L N 0.236 121.493 121.223 0.056 0.000 1.997 167 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 167 L C 1.913 178.818 176.870 0.060 0.000 1.074 167 L CA 1.798 56.685 54.840 0.078 0.000 0.763 167 L CB -0.556 41.537 42.059 0.056 0.000 0.890 167 L HN 0.409 nan 8.230 nan 0.000 0.434 168 A N -1.147 121.698 122.820 0.042 0.000 3.258 168 A HA 0.438 4.758 4.320 -0.000 0.000 0.275 168 A C 0.251 177.854 177.584 0.033 0.000 1.452 168 A CA 0.097 52.155 52.037 0.036 0.000 1.120 168 A CB 0.004 19.022 19.000 0.031 0.000 1.107 168 A HN 0.232 nan 8.150 nan 0.000 0.651 169 S N -0.913 114.804 115.700 0.027 0.000 2.671 169 S HA 0.544 5.014 4.470 -0.000 0.000 0.277 169 S C -1.054 173.551 174.600 0.008 0.000 1.165 169 S CA -0.328 57.884 58.200 0.020 0.000 0.822 169 S CB 1.587 64.796 63.200 0.017 0.000 1.150 169 S HN 0.391 nan 8.310 nan 0.000 0.479 170 V N 3.686 123.603 119.914 0.005 0.000 2.192 170 V HA 0.355 4.475 4.120 -0.000 0.000 0.264 170 V C 1.748 177.846 176.094 0.008 0.000 1.155 170 V CA 0.054 62.352 62.300 -0.003 0.000 1.005 170 V CB -0.102 31.714 31.823 -0.012 0.000 1.201 170 V HN 1.069 nan 8.190 nan 0.000 0.468 171 G N 2.879 111.696 108.800 0.028 0.000 2.732 171 G HA2 0.016 3.976 3.960 -0.000 0.000 0.222 171 G HA3 0.016 3.976 3.960 -0.000 0.000 0.222 171 G C 0.734 175.671 174.900 0.061 0.000 1.203 171 G CA 1.298 46.490 45.100 0.155 0.000 0.780 171 G HN 0.988 nan 8.290 nan 0.000 0.621 172 G N -2.850 105.936 108.800 -0.023 0.000 2.588 172 G HA2 0.512 4.472 3.960 -0.000 0.000 0.281 172 G HA3 0.512 4.472 3.960 -0.000 0.000 0.281 172 G C -1.535 173.330 174.900 -0.058 0.000 1.223 172 G CA 0.514 45.546 45.100 -0.113 0.000 0.871 172 G HN 0.786 nan 8.290 nan 0.000 0.492 173 S N -0.056 115.616 115.700 -0.047 0.000 2.603 173 S HA 0.523 4.993 4.470 -0.000 0.000 0.274 173 S C -0.736 173.893 174.600 0.048 0.000 1.168 173 S CA -0.446 57.755 58.200 0.001 0.000 0.963 173 S CB 1.497 64.694 63.200 -0.006 0.000 1.078 173 S HN 0.766 nan 8.310 nan 0.000 0.477 174 M N 5.092 124.727 119.600 0.060 0.000 2.036 174 M HA 0.452 4.932 4.480 -0.000 0.000 0.337 174 M C -1.481 174.896 176.300 0.128 0.000 1.012 174 M CA -0.711 54.647 55.300 0.097 0.000 0.962 174 M CB 0.050 32.679 32.600 0.049 0.000 1.423 174 M HN 0.450 nan 8.290 nan 0.000 0.405 175 I N 6.427 127.100 120.570 0.171 0.000 2.347 175 I HA 0.143 4.313 4.170 -0.000 0.000 0.294 175 I C 0.181 176.421 176.117 0.205 0.000 1.090 175 I CA -0.324 61.076 61.300 0.167 0.000 1.314 175 I CB -0.200 37.906 38.000 0.176 0.000 1.423 175 I HN 0.593 nan 8.210 nan 0.000 0.503 176 I N 5.696 126.384 120.570 0.196 0.000 2.421 176 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 176 I C 1.325 177.589 176.117 0.245 0.000 1.089 176 I CA 0.195 61.654 61.300 0.264 0.000 1.354 176 I CB -0.020 38.108 38.000 0.212 0.000 1.413 176 I HN 0.876 nan 8.210 nan 0.000 0.513 177 G N 4.415 113.410 108.800 0.325 0.000 2.212 177 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.255 177 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.255 177 G C 0.332 175.326 174.900 0.157 0.000 1.062 177 G CA 0.029 45.275 45.100 0.243 0.000 0.815 177 G HN 1.267 nan 8.290 nan 0.000 0.497 178 G N -1.423 107.461 108.800 0.141 0.000 2.342 178 G HA2 0.606 4.566 3.960 -0.000 0.000 0.297 178 G HA3 0.606 4.566 3.960 -0.000 0.000 0.297 178 G C -1.459 173.487 174.900 0.076 0.000 1.313 178 G CA -0.486 44.666 45.100 0.088 0.000 0.830 178 G HN 0.831 nan 8.290 nan 0.000 0.506 179 I N 1.232 121.829 120.570 0.045 0.000 2.500 179 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 179 I C -1.466 174.636 176.117 -0.025 0.000 1.063 179 I CA -0.628 60.719 61.300 0.079 0.000 1.062 179 I CB 2.165 40.180 38.000 0.024 0.000 1.223 179 I HN 0.408 nan 8.210 nan 0.000 0.435 180 D N 5.890 126.325 120.400 0.058 0.000 2.359 180 D HA 0.159 4.799 4.640 -0.000 0.000 0.230 180 D C 1.163 177.442 176.300 -0.034 0.000 1.118 180 D CA -0.107 53.852 54.000 -0.068 0.000 0.844 180 D CB 0.819 41.594 40.800 -0.041 0.000 1.059 180 D HN 0.444 nan 8.370 nan 0.000 0.493 181 H N 1.970 121.136 119.070 0.159 0.000 2.457 181 H HA -0.139 4.417 4.556 0.000 0.000 0.297 181 H C 1.907 177.156 175.328 -0.133 0.000 1.092 181 H CA 1.462 57.566 56.048 0.094 0.000 1.309 181 H CB -0.153 29.595 29.762 -0.024 0.000 1.382 181 H HN 0.458 nan 8.280 nan 0.000 0.535 182 S N 0.727 116.428 115.700 0.002 0.000 2.500 182 S HA -0.051 4.419 4.470 -0.000 0.000 0.239 182 S C 1.934 176.469 174.600 -0.110 0.000 0.989 182 S CA 0.514 58.675 58.200 -0.064 0.000 0.951 182 S CB -0.592 62.581 63.200 -0.046 0.000 0.759 182 S HN 0.338 nan 8.310 nan 0.000 0.523 183 L N 0.077 121.196 121.223 -0.173 0.000 2.558 183 L HA 0.331 4.671 4.340 -0.000 0.000 0.225 183 L C 0.439 177.249 176.870 -0.100 0.000 1.128 183 L CA -0.268 54.408 54.840 -0.272 0.000 0.868 183 L CB -0.451 41.191 42.059 -0.695 0.000 1.006 183 L HN 0.572 nan 8.230 nan 0.000 0.454 184 Y N -2.261 117.925 120.300 -0.191 0.000 2.625 184 Y HA 0.696 5.246 4.550 -0.000 0.000 0.338 184 Y C -0.355 175.564 175.900 0.032 0.000 1.123 184 Y CA -1.651 56.438 58.100 -0.018 0.000 1.046 184 Y CB 0.719 39.251 38.460 0.120 0.000 1.299 184 Y HN -0.076 nan 8.280 nan 0.000 0.464 185 T N -1.286 113.304 114.554 0.061 0.000 2.883 185 T HA 0.814 5.164 4.350 -0.000 0.000 0.284 185 T C 0.480 175.248 174.700 0.114 0.000 1.041 185 T CA -0.514 61.560 62.100 -0.045 0.000 1.007 185 T CB 0.954 69.827 68.868 0.007 0.000 1.220 185 T HN 2.213 nan 8.240 nan 0.000 0.552 186 G N 0.749 109.591 108.800 0.069 0.000 2.894 186 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.247 186 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.247 186 G C -0.066 174.959 174.900 0.209 0.000 1.442 186 G CA -0.285 44.901 45.100 0.144 0.000 0.897 186 G HN 1.084 nan 8.290 nan 0.000 0.550 187 S N -1.356 114.464 115.700 0.199 0.000 2.634 187 S HA 0.551 5.021 4.470 -0.000 0.000 0.261 187 S C 0.443 175.144 174.600 0.168 0.000 1.271 187 S CA -0.150 58.131 58.200 0.135 0.000 0.985 187 S CB 1.301 64.477 63.200 -0.039 0.000 0.968 187 S HN 0.857 nan 8.310 nan 0.000 0.568 188 L N 1.476 122.693 121.223 -0.009 0.000 2.318 188 L HA 0.437 4.777 4.340 -0.000 0.000 0.277 188 L C -1.587 175.049 176.870 -0.389 0.000 1.008 188 L CA -0.407 54.329 54.840 -0.174 0.000 0.846 188 L CB 0.424 42.319 42.059 -0.273 0.000 1.220 188 L HN 0.653 nan 8.230 nan 0.000 0.423 189 W N 3.400 124.436 121.300 -0.439 0.000 2.313 189 W HA 0.411 5.071 4.660 -0.000 0.000 0.328 189 W C -0.660 175.313 176.519 -0.909 0.000 1.197 189 W CA 0.190 57.140 57.345 -0.659 0.000 1.235 189 W CB 0.746 29.587 29.460 -1.031 0.000 1.158 189 W HN 0.264 nan 8.180 nan 0.000 0.578 190 Y N 0.892 120.975 120.300 -0.361 0.000 2.429 190 Y HA 0.486 5.036 4.550 -0.000 0.000 0.342 190 Y C 0.398 176.290 175.900 -0.013 0.000 1.004 190 Y CA -1.036 56.956 58.100 -0.180 0.000 1.075 190 Y CB 2.212 40.600 38.460 -0.120 0.000 1.214 190 Y HN 0.196 nan 8.280 nan 0.000 0.455 191 T N 4.231 118.990 114.554 0.341 0.000 2.841 191 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 191 T C -2.912 171.952 174.700 0.274 0.000 1.000 191 T CA -2.676 59.663 62.100 0.398 0.000 0.977 191 T CB 1.212 70.360 68.868 0.466 0.000 0.979 191 T HN 0.235 nan 8.240 nan 0.000 0.446 192 P HA 0.314 nan 4.420 nan 0.000 0.272 192 P C -0.618 176.791 177.300 0.180 0.000 1.230 192 P CA -0.285 62.916 63.100 0.169 0.000 0.788 192 P CB 0.431 32.214 31.700 0.138 0.000 0.949 193 I N 2.661 123.336 120.570 0.174 0.000 2.304 193 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 193 I C 1.834 178.057 176.117 0.176 0.000 1.018 193 I CA -0.360 61.067 61.300 0.211 0.000 1.260 193 I CB 0.998 39.151 38.000 0.254 0.000 1.390 193 I HN 0.425 nan 8.210 nan 0.000 0.475 194 R N 5.173 125.793 120.500 0.201 0.000 2.126 194 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 194 R C 0.943 177.327 176.300 0.140 0.000 1.128 194 R CA 1.401 57.605 56.100 0.173 0.000 0.895 194 R CB 0.231 30.660 30.300 0.215 0.000 0.817 194 R HN 0.493 nan 8.270 nan 0.000 0.435 195 R N 0.881 121.513 120.500 0.220 0.000 2.599 195 R HA 0.111 4.451 4.340 -0.000 0.000 0.295 195 R C -0.982 175.451 176.300 0.221 0.000 0.963 195 R CA -0.249 55.910 56.100 0.100 0.000 0.883 195 R CB 1.611 31.810 30.300 -0.167 0.000 1.171 195 R HN 0.286 nan 8.270 nan 0.000 0.450 196 E N 4.720 124.869 120.200 -0.085 0.000 2.860 196 E HA -0.034 4.316 4.350 -0.000 0.000 0.318 196 E C 0.115 176.552 176.600 -0.271 0.000 1.481 196 E CA 0.090 56.175 56.400 -0.526 0.000 1.613 196 E CB 0.116 29.335 29.700 -0.801 0.000 1.279 196 E HN 0.493 nan 8.360 nan 0.000 0.489 197 W N -0.364 120.838 121.300 -0.163 0.000 3.905 197 W HA 0.176 4.836 4.660 -0.000 0.000 0.209 197 W C 0.215 176.753 176.519 0.031 0.000 1.208 197 W CA -0.151 57.165 57.345 -0.050 0.000 2.556 197 W CB -0.757 28.650 29.460 -0.090 0.000 1.262 197 W HN -0.100 nan 8.180 nan 0.000 0.652 198 Y N 0.023 120.045 120.300 -0.464 0.000 2.418 198 Y HA 0.312 4.862 4.550 -0.000 0.000 0.327 198 Y C -0.307 175.501 175.900 -0.153 0.000 1.309 198 Y CA -0.783 57.040 58.100 -0.461 0.000 1.423 198 Y CB 0.069 38.038 38.460 -0.818 0.000 1.423 198 Y HN -0.173 nan 8.280 nan 0.000 0.532 199 Y N 1.000 121.479 120.300 0.297 0.000 2.691 199 Y HA 0.155 4.705 4.550 -0.000 0.000 0.338 199 Y C 0.187 176.227 175.900 0.233 0.000 1.148 199 Y CA -0.419 57.891 58.100 0.351 0.000 1.430 199 Y CB 0.049 38.754 38.460 0.409 0.000 1.303 199 Y HN 0.409 nan 8.280 nan 0.000 0.499 200 E N 3.108 123.514 120.200 0.344 0.000 2.227 200 E HA 0.503 4.853 4.350 -0.000 0.000 0.282 200 E C -0.841 175.918 176.600 0.264 0.000 1.015 200 E CA -0.645 55.921 56.400 0.277 0.000 0.823 200 E CB 0.923 30.861 29.700 0.396 0.000 1.081 200 E HN 0.416 nan 8.360 nan 0.000 0.396 201 V N 1.593 121.626 119.914 0.199 0.000 3.164 201 V HA 0.670 4.790 4.120 -0.000 0.000 0.313 201 V C -0.399 175.771 176.094 0.128 0.000 1.188 201 V CA -1.023 61.376 62.300 0.165 0.000 1.058 201 V CB 1.598 33.504 31.823 0.138 0.000 1.110 201 V HN 0.683 nan 8.190 nan 0.000 0.453 202 I N 0.990 121.618 120.570 0.096 0.000 2.499 202 I HA 0.498 4.668 4.170 -0.000 0.000 0.288 202 I C -1.013 175.119 176.117 0.026 0.000 1.048 202 I CA -0.485 60.864 61.300 0.082 0.000 1.062 202 I CB 2.099 40.162 38.000 0.105 0.000 1.238 202 I HN 0.541 nan 8.210 nan 0.000 0.426 203 I N 6.468 127.055 120.570 0.028 0.000 2.385 203 I HA 0.177 4.347 4.170 -0.000 0.000 0.294 203 I C 1.040 177.193 176.117 0.061 0.000 0.988 203 I CA -0.286 61.000 61.300 -0.024 0.000 1.265 203 I CB 1.685 39.652 38.000 -0.056 0.000 1.388 203 I HN 0.466 nan 8.210 nan 0.000 0.480 204 V N 2.376 122.298 119.914 0.013 0.000 3.635 204 V HA 0.407 4.527 4.120 -0.000 0.000 0.266 204 V C 0.553 176.676 176.094 0.049 0.000 1.316 204 V CA 0.099 62.432 62.300 0.054 0.000 1.060 204 V CB 0.057 31.882 31.823 0.004 0.000 0.820 204 V HN 0.849 nan 8.190 nan 0.000 0.447 205 R N -0.268 120.190 120.500 -0.070 0.000 2.629 205 R HA 0.698 5.038 4.340 -0.000 0.000 0.266 205 R C -2.452 173.682 176.300 -0.277 0.000 1.051 205 R CA -0.363 55.608 56.100 -0.215 0.000 0.895 205 R CB 2.782 32.671 30.300 -0.684 0.000 1.246 205 R HN 0.086 nan 8.270 nan 0.000 0.459 206 V N 3.084 122.794 119.914 -0.340 0.000 2.569 206 V HA 0.411 4.531 4.120 -0.000 0.000 0.301 206 V C -0.794 175.216 176.094 -0.140 0.000 1.044 206 V CA -0.762 61.349 62.300 -0.314 0.000 0.874 206 V CB 1.863 33.292 31.823 -0.655 0.000 1.002 206 V HN 0.791 nan 8.190 nan 0.000 0.424 207 E N 4.920 125.095 120.200 -0.042 0.000 2.263 207 E HA 0.672 5.022 4.350 -0.000 0.000 0.264 207 E C -1.411 175.187 176.600 -0.003 0.000 0.923 207 E CA -0.989 55.409 56.400 -0.004 0.000 0.802 207 E CB 2.839 32.579 29.700 0.067 0.000 1.228 207 E HN 0.338 nan 8.360 nan 0.000 0.417 208 I N 2.875 123.452 120.570 0.012 0.000 2.476 208 I HA 0.175 4.345 4.170 -0.000 0.000 0.281 208 I C -0.179 175.972 176.117 0.057 0.000 1.040 208 I CA -0.628 60.691 61.300 0.033 0.000 1.094 208 I CB 0.720 38.727 38.000 0.012 0.000 1.219 208 I HN 0.591 nan 8.210 nan 0.000 0.450 209 N N 4.688 123.439 118.700 0.085 0.000 2.741 209 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 209 N C 1.122 176.673 175.510 0.068 0.000 1.112 209 N CA 1.633 54.736 53.050 0.088 0.000 0.750 209 N CB -0.731 37.809 38.487 0.088 0.000 1.119 209 N HN 1.128 nan 8.380 nan 0.000 0.561 210 G N -1.102 107.736 108.800 0.062 0.000 2.195 210 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.246 210 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.246 210 G C -0.150 174.774 174.900 0.040 0.000 0.984 210 G CA 0.431 45.567 45.100 0.061 0.000 0.633 210 G HN 0.615 nan 8.290 nan 0.000 0.525 211 Q N 1.129 120.946 119.800 0.028 0.000 2.337 211 Q HA 0.419 4.759 4.340 -0.000 0.000 0.255 211 Q C -0.249 175.747 176.000 -0.006 0.000 0.997 211 Q CA -0.500 55.309 55.803 0.010 0.000 0.925 211 Q CB 0.452 29.195 28.738 0.010 0.000 1.212 211 Q HN 0.322 nan 8.270 nan 0.000 0.436 212 D N 3.430 123.817 120.400 -0.022 0.000 2.487 212 D HA -0.115 4.525 4.640 -0.000 0.000 0.243 212 D C 0.683 176.973 176.300 -0.016 0.000 1.154 212 D CA -0.053 53.921 54.000 -0.043 0.000 0.876 212 D CB 0.762 41.522 40.800 -0.067 0.000 1.161 212 D HN 0.535 nan 8.370 nan 0.000 0.478 213 L N 4.103 125.326 121.223 -0.001 0.000 2.450 213 L HA -0.014 4.326 4.340 -0.000 0.000 0.224 213 L C 1.153 178.059 176.870 0.059 0.000 1.149 213 L CA 1.017 55.877 54.840 0.033 0.000 0.816 213 L CB -1.218 40.876 42.059 0.057 0.000 0.932 213 L HN 0.789 nan 8.230 nan 0.000 0.449 214 K N 0.259 120.689 120.400 0.051 0.000 3.730 214 K HA -0.235 4.085 4.320 -0.000 0.000 0.276 214 K C -0.570 176.028 176.600 -0.004 0.000 0.904 214 K CA 0.573 56.871 56.287 0.018 0.000 0.741 214 K CB -0.827 31.666 32.500 -0.012 0.000 1.542 214 K HN 0.371 nan 8.250 nan 0.000 0.446 215 M N 0.786 120.379 119.600 -0.012 0.000 2.662 215 M HA 0.161 4.641 4.480 -0.000 0.000 0.310 215 M C -0.244 175.853 176.300 -0.339 0.000 1.204 215 M CA -1.065 54.117 55.300 -0.197 0.000 0.891 215 M CB 1.367 33.786 32.600 -0.302 0.000 1.732 215 M HN 0.161 nan 8.290 nan 0.000 0.467 216 D N 1.173 121.393 120.400 -0.300 0.000 2.389 216 D HA 0.036 4.676 4.640 -0.000 0.000 0.263 216 D C 1.186 177.231 176.300 -0.426 0.000 1.255 216 D CA -0.235 53.614 54.000 -0.251 0.000 0.914 216 D CB 0.770 41.470 40.800 -0.167 0.000 1.116 216 D HN 0.736 nan 8.370 nan 0.000 0.502 217 C N 4.258 123.355 119.300 -0.339 0.000 2.385 217 C HA -0.207 4.253 4.460 -0.000 0.000 0.275 217 C C 2.308 177.181 174.990 -0.195 0.000 1.199 217 C CA 0.569 59.403 59.018 -0.306 0.000 1.782 217 C CB -0.852 26.892 27.740 0.007 0.000 2.068 217 C HN 0.697 nan 8.230 nan 0.000 0.471 218 K N 0.610 120.960 120.400 -0.082 0.000 2.107 218 K HA -0.219 4.101 4.320 -0.000 0.000 0.211 218 K C 2.198 178.825 176.600 0.046 0.000 1.049 218 K CA 2.142 58.457 56.287 0.048 0.000 0.927 218 K CB -0.329 32.227 32.500 0.092 0.000 0.714 218 K HN 0.563 nan 8.250 nan 0.000 0.452 219 E N -0.027 120.101 120.200 -0.120 0.000 2.171 219 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 219 E C 1.854 178.477 176.600 0.038 0.000 0.997 219 E CA 1.397 57.728 56.400 -0.116 0.000 0.810 219 E CB -0.208 29.334 29.700 -0.263 0.000 0.738 219 E HN 0.561 nan 8.360 nan 0.000 0.467 220 Y N 0.111 120.437 120.300 0.044 0.000 2.314 220 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 220 Y C 1.910 177.837 175.900 0.045 0.000 1.129 220 Y CA 0.313 58.431 58.100 0.030 0.000 1.201 220 Y CB 0.156 38.617 38.460 0.001 0.000 0.999 220 Y HN 0.014 nan 8.280 nan 0.000 0.541 221 N N -0.652 118.179 118.700 0.219 0.000 2.230 221 N HA -0.073 4.667 4.740 -0.000 0.000 0.202 221 N C -0.429 175.137 175.510 0.093 0.000 1.119 221 N CA -0.054 53.088 53.050 0.154 0.000 0.851 221 N CB -0.040 38.549 38.487 0.171 0.000 0.990 221 N HN 0.197 nan 8.380 nan 0.000 0.497 222 Y N 3.190 123.452 120.300 -0.064 0.000 2.863 222 Y HA -0.217 4.333 4.550 0.000 0.000 0.359 222 Y C 1.233 176.906 175.900 -0.379 0.000 1.312 222 Y CA 0.828 58.774 58.100 -0.257 0.000 1.650 222 Y CB -0.189 38.175 38.460 -0.159 0.000 1.201 222 Y HN 0.217 nan 8.280 nan 0.000 0.531 223 D N 1.726 121.386 120.400 -1.233 0.000 3.773 223 D HA -0.248 4.392 4.640 -0.000 0.000 0.209 223 D C -0.771 175.379 176.300 -0.250 0.000 1.054 223 D CA 2.228 55.692 54.000 -0.893 0.000 2.299 223 D CB -1.139 39.297 40.800 -0.607 0.000 1.196 223 D HN 0.805 nan 8.370 nan 0.000 0.473 224 K N -1.367 118.951 120.400 -0.137 0.000 2.870 224 K HA 0.594 4.914 4.320 -0.000 0.000 0.290 224 K C -1.763 174.821 176.600 -0.026 0.000 1.070 224 K CA -0.664 55.633 56.287 0.017 0.000 0.843 224 K CB 0.881 33.431 32.500 0.083 0.000 1.475 224 K HN 0.058 nan 8.250 nan 0.000 0.359 225 S N 1.425 117.138 115.700 0.021 0.000 2.552 225 S HA 0.652 5.122 4.470 -0.000 0.000 0.314 225 S C -0.328 174.275 174.600 0.004 0.000 1.099 225 S CA -0.833 57.370 58.200 0.005 0.000 1.070 225 S CB 0.371 63.594 63.200 0.039 0.000 0.998 225 S HN 0.541 nan 8.310 nan 0.000 0.474 226 I N -0.750 119.799 120.570 -0.035 0.000 2.892 226 I HA 0.758 4.928 4.170 -0.000 0.000 0.306 226 I C -1.088 175.078 176.117 0.082 0.000 1.078 226 I CA -1.345 59.960 61.300 0.009 0.000 1.032 226 I CB 1.895 39.813 38.000 -0.135 0.000 1.229 226 I HN 0.221 nan 8.210 nan 0.000 0.435 227 V N 2.807 122.836 119.914 0.193 0.000 2.288 227 V HA 0.271 4.391 4.120 -0.000 0.000 0.266 227 V C -0.850 175.403 176.094 0.264 0.000 1.048 227 V CA 0.088 62.526 62.300 0.230 0.000 0.842 227 V CB 0.329 32.305 31.823 0.255 0.000 1.064 227 V HN 0.766 nan 8.190 nan 0.000 0.472 228 D N 3.020 123.515 120.400 0.158 0.000 2.464 228 D HA 0.215 4.855 4.640 -0.000 0.000 0.243 228 D C 1.374 177.721 176.300 0.079 0.000 1.104 228 D CA 0.018 54.089 54.000 0.118 0.000 0.883 228 D CB 1.648 42.484 40.800 0.061 0.000 1.050 228 D HN 0.429 nan 8.370 nan 0.000 0.524 229 S N 1.623 117.363 115.700 0.067 0.000 2.465 229 S HA -0.096 4.374 4.470 -0.000 0.000 0.241 229 S C 1.889 176.494 174.600 0.009 0.000 1.000 229 S CA 0.782 59.007 58.200 0.042 0.000 0.964 229 S CB -0.192 63.006 63.200 -0.002 0.000 0.763 229 S HN 0.449 nan 8.310 nan 0.000 0.512 230 G N 0.158 108.942 108.800 -0.027 0.000 2.880 230 G HA2 0.231 4.191 3.960 -0.000 0.000 0.209 230 G HA3 0.231 4.191 3.960 -0.000 0.000 0.209 230 G C 0.321 175.190 174.900 -0.051 0.000 1.157 230 G CA 0.171 45.222 45.100 -0.080 0.000 0.779 230 G HN 0.490 nan 8.290 nan 0.000 0.539 231 T N -0.022 114.527 114.554 -0.010 0.000 2.867 231 T HA 0.422 4.772 4.350 -0.000 0.000 0.282 231 T C 1.202 175.912 174.700 0.017 0.000 1.000 231 T CA -0.302 61.797 62.100 -0.002 0.000 1.042 231 T CB 1.986 70.854 68.868 -0.000 0.000 0.973 231 T HN -0.036 nan 8.240 nan 0.000 0.465 232 T N 2.767 117.331 114.554 0.015 0.000 2.818 232 T HA 0.060 4.410 4.350 -0.000 0.000 0.246 232 T C 1.171 175.886 174.700 0.025 0.000 1.036 232 T CA 0.376 62.493 62.100 0.029 0.000 1.160 232 T CB -0.075 68.806 68.868 0.023 0.000 0.869 232 T HN 0.432 nan 8.240 nan 0.000 0.419 233 N N 1.482 120.183 118.700 0.003 0.000 2.263 233 N HA 0.146 4.886 4.740 -0.000 0.000 0.239 233 N C -0.481 175.020 175.510 -0.016 0.000 1.317 233 N CA -0.239 52.800 53.050 -0.017 0.000 0.909 233 N CB 0.100 38.562 38.487 -0.043 0.000 1.171 233 N HN 0.175 nan 8.380 nan 0.000 0.492 234 L N 1.773 122.975 121.223 -0.036 0.000 2.270 234 L HA 0.261 4.601 4.340 -0.000 0.000 0.286 234 L C -0.467 176.382 176.870 -0.035 0.000 1.059 234 L CA -0.543 54.282 54.840 -0.026 0.000 0.839 234 L CB 0.090 42.127 42.059 -0.038 0.000 1.221 234 L HN 0.223 nan 8.230 nan 0.000 0.431 235 R N 5.867 126.346 120.500 -0.035 0.000 2.340 235 R HA 0.536 4.876 4.340 -0.000 0.000 0.300 235 R C -0.836 175.451 176.300 -0.021 0.000 1.069 235 R CA -0.329 55.739 56.100 -0.052 0.000 0.984 235 R CB 1.163 31.428 30.300 -0.059 0.000 1.003 235 R HN 0.642 nan 8.270 nan 0.000 0.459 236 L N 4.628 125.849 121.223 -0.003 0.000 2.381 236 L HA 0.447 4.787 4.340 -0.000 0.000 0.268 236 L C -2.271 174.652 176.870 0.089 0.000 0.997 236 L CA -2.473 52.412 54.840 0.076 0.000 0.818 236 L CB 2.618 44.781 42.059 0.173 0.000 1.310 236 L HN 0.221 nan 8.230 nan 0.000 0.416 237 P HA -0.014 nan 4.420 nan 0.000 0.265 237 P C 0.269 177.663 177.300 0.157 0.000 1.187 237 P CA 0.030 63.211 63.100 0.134 0.000 0.766 237 P CB 0.747 32.555 31.700 0.179 0.000 0.820 238 K N 4.368 124.845 120.400 0.129 0.000 1.998 238 K HA -0.321 3.999 4.320 -0.000 0.000 0.228 238 K C 1.836 178.533 176.600 0.162 0.000 1.053 238 K CA 2.377 58.764 56.287 0.166 0.000 0.988 238 K CB -0.393 32.169 32.500 0.103 0.000 0.735 238 K HN 0.256 nan 8.250 nan 0.000 0.448 239 K N -0.003 120.433 120.400 0.061 0.000 2.144 239 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 239 K C 1.868 178.498 176.600 0.049 0.000 1.047 239 K CA 2.092 58.389 56.287 0.016 0.000 0.927 239 K CB -0.065 32.394 32.500 -0.068 0.000 0.716 239 K HN 0.141 nan 8.250 nan 0.000 0.454 240 V N 0.493 120.471 119.914 0.107 0.000 2.249 240 V HA -0.192 3.928 4.120 -0.000 0.000 0.239 240 V C 1.936 178.114 176.094 0.139 0.000 1.038 240 V CA 1.761 64.155 62.300 0.156 0.000 1.005 240 V CB -0.754 31.215 31.823 0.243 0.000 0.646 240 V HN 0.379 nan 8.190 nan 0.000 0.455 241 F N 1.635 121.609 119.950 0.041 0.000 2.082 241 F HA -0.339 4.188 4.527 0.000 0.000 0.298 241 F C 2.342 178.152 175.800 0.016 0.000 1.091 241 F CA 2.537 60.556 58.000 0.033 0.000 1.230 241 F CB -0.478 38.548 39.000 0.042 0.000 0.983 241 F HN 0.287 nan 8.300 nan 0.000 0.485 242 E N 0.053 120.184 120.200 -0.115 0.000 2.085 242 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 242 E C 2.398 178.851 176.600 -0.246 0.000 0.994 242 E CA 1.084 57.334 56.400 -0.250 0.000 0.801 242 E CB -0.485 29.188 29.700 -0.046 0.000 0.743 242 E HN 0.563 nan 8.360 nan 0.000 0.453 243 A N 1.402 124.144 122.820 -0.131 0.000 1.898 243 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 243 A C 2.375 179.874 177.584 -0.143 0.000 1.181 243 A CA 1.496 53.471 52.037 -0.103 0.000 0.620 243 A CB -0.579 18.405 19.000 -0.025 0.000 0.819 243 A HN 0.288 nan 8.150 nan 0.000 0.442 244 A N -0.426 122.303 122.820 -0.151 0.000 1.865 244 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 244 A C 2.225 179.659 177.584 -0.250 0.000 1.191 244 A CA 1.918 53.863 52.037 -0.154 0.000 0.623 244 A CB -1.132 17.810 19.000 -0.096 0.000 0.826 244 A HN 0.417 nan 8.150 nan 0.000 0.444 245 V N 0.232 119.879 119.914 -0.443 0.000 2.392 245 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 245 V C 2.453 178.221 176.094 -0.544 0.000 1.059 245 V CA 2.484 64.431 62.300 -0.587 0.000 1.051 245 V CB -0.738 30.602 31.823 -0.806 0.000 0.658 245 V HN 0.584 nan 8.190 nan 0.000 0.455 246 K N -0.368 119.799 120.400 -0.388 0.000 2.147 246 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 246 K C 2.479 178.938 176.600 -0.236 0.000 1.049 246 K CA 1.618 57.728 56.287 -0.295 0.000 0.936 246 K CB -0.317 32.064 32.500 -0.198 0.000 0.722 246 K HN 0.378 nan 8.250 nan 0.000 0.446 247 S N 0.882 116.466 115.700 -0.193 0.000 2.336 247 S HA -0.022 4.448 4.470 -0.000 0.000 0.216 247 S C 1.908 176.449 174.600 -0.097 0.000 1.032 247 S CA 0.716 58.848 58.200 -0.114 0.000 0.973 247 S CB -0.163 62.992 63.200 -0.074 0.000 0.888 247 S HN 0.175 nan 8.310 nan 0.000 0.455 248 I N 1.505 122.006 120.570 -0.116 0.000 2.248 248 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 248 I C 2.575 178.655 176.117 -0.061 0.000 1.107 248 I CA 1.336 62.640 61.300 0.006 0.000 1.373 248 I CB -0.374 37.664 38.000 0.063 0.000 1.055 248 I HN 0.276 nan 8.210 nan 0.000 0.418 249 K N 0.969 121.107 120.400 -0.438 0.000 1.985 249 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 249 K C 2.373 178.936 176.600 -0.061 0.000 1.047 249 K CA 1.614 57.645 56.287 -0.427 0.000 0.932 249 K CB -0.340 31.770 32.500 -0.650 0.000 0.716 249 K HN 0.316 nan 8.250 nan 0.000 0.439 250 A N 1.422 124.188 122.820 -0.091 0.000 1.917 250 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 250 A C 2.302 179.901 177.584 0.024 0.000 1.182 250 A CA 2.125 54.147 52.037 -0.026 0.000 0.633 250 A CB -0.721 18.252 19.000 -0.045 0.000 0.819 250 A HN 0.406 nan 8.150 nan 0.000 0.448 251 A N -0.270 122.578 122.820 0.047 0.000 2.067 251 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 251 A C 2.039 179.674 177.584 0.086 0.000 1.158 251 A CA 1.827 53.910 52.037 0.077 0.000 0.661 251 A CB -0.521 18.547 19.000 0.113 0.000 0.801 251 A HN 1.089 nan 8.150 nan 0.000 0.452 252 S N -0.647 115.128 115.700 0.125 0.000 2.601 252 S HA 0.109 4.579 4.470 -0.000 0.000 0.244 252 S C 1.356 176.045 174.600 0.148 0.000 1.001 252 S CA 0.592 58.837 58.200 0.076 0.000 0.984 252 S CB -0.385 62.828 63.200 0.022 0.000 0.842 252 S HN 0.740 nan 8.310 nan 0.000 0.474 253 S N 2.307 118.073 115.700 0.110 0.000 2.440 253 S HA -0.219 4.251 4.470 -0.000 0.000 0.240 253 S C 2.040 176.659 174.600 0.030 0.000 1.014 253 S CA 1.748 60.000 58.200 0.087 0.000 0.980 253 S CB -1.748 61.479 63.200 0.045 0.000 0.775 253 S HN 0.816 nan 8.310 nan 0.000 0.499 254 T N -0.927 113.629 114.554 0.003 0.000 2.869 254 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 254 T C 0.522 175.182 174.700 -0.066 0.000 1.082 254 T CA 1.022 63.104 62.100 -0.030 0.000 1.123 254 T CB -0.459 68.386 68.868 -0.037 0.000 0.856 254 T HN 0.606 nan 8.240 nan 0.000 0.499 255 E N 0.451 120.600 120.200 -0.086 0.000 2.256 255 E HA 0.445 4.795 4.350 -0.000 0.000 0.268 255 E C -0.909 175.457 176.600 -0.391 0.000 0.877 255 E CA -0.964 55.269 56.400 -0.278 0.000 0.757 255 E CB 1.539 31.035 29.700 -0.340 0.000 1.183 255 E HN 0.042 nan 8.360 nan 0.000 0.418 256 K N 2.079 122.196 120.400 -0.472 0.000 2.156 256 K HA 0.577 4.897 4.320 -0.000 0.000 0.254 256 K C -0.755 175.503 176.600 -0.570 0.000 0.950 256 K CA -0.520 55.612 56.287 -0.257 0.000 0.849 256 K CB 0.823 33.286 32.500 -0.062 0.000 1.100 256 K HN 0.312 nan 8.250 nan 0.000 0.434 257 F N 1.378 121.397 119.950 0.115 0.000 2.588 257 F HA 0.413 4.940 4.527 -0.000 0.000 0.314 257 F C -1.827 174.010 175.800 0.062 0.000 1.069 257 F CA -2.334 55.622 58.000 -0.073 0.000 0.931 257 F CB 0.844 39.581 39.000 -0.439 0.000 1.260 257 F HN 0.335 nan 8.300 nan 0.000 0.465 258 P HA 0.053 nan 4.420 nan 0.000 0.269 258 P C 0.050 177.511 177.300 0.269 0.000 1.209 258 P CA 0.000 63.208 63.100 0.180 0.000 0.776 258 P CB 1.130 32.891 31.700 0.101 0.000 0.876 259 D N 2.255 122.813 120.400 0.263 0.000 2.158 259 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 259 D C 2.152 178.595 176.300 0.239 0.000 0.995 259 D CA 1.994 56.170 54.000 0.294 0.000 0.846 259 D CB -0.672 40.245 40.800 0.195 0.000 0.941 259 D HN 0.640 nan 8.370 nan 0.000 0.456 260 G N 0.715 109.620 108.800 0.175 0.000 2.513 260 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 260 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 260 G C 1.469 176.455 174.900 0.144 0.000 1.160 260 G CA 0.845 46.030 45.100 0.143 0.000 0.767 260 G HN 0.283 nan 8.290 nan 0.000 0.571 261 F N 0.438 120.367 119.950 -0.034 0.000 2.046 261 F HA -0.077 4.450 4.527 -0.000 0.000 0.297 261 F C 2.445 178.159 175.800 -0.144 0.000 1.123 261 F CA 1.566 59.468 58.000 -0.163 0.000 1.199 261 F CB -0.633 38.124 39.000 -0.405 0.000 0.972 261 F HN 0.244 nan 8.300 nan 0.000 0.474 262 W N 0.460 121.592 121.300 -0.280 0.000 2.387 262 W HA -0.085 4.575 4.660 -0.000 0.000 0.272 262 W C 1.283 177.696 176.519 -0.177 0.000 1.224 262 W CA 0.236 57.247 57.345 -0.556 0.000 1.210 262 W CB -0.413 28.869 29.460 -0.298 0.000 1.125 262 W HN -0.008 nan 8.180 nan 0.000 0.572 263 L N 0.855 122.190 121.223 0.186 0.000 2.851 263 L HA 0.326 4.666 4.340 -0.000 0.000 0.237 263 L C 1.762 178.726 176.870 0.157 0.000 1.257 263 L CA 0.218 55.194 54.840 0.227 0.000 1.061 263 L CB -0.670 41.500 42.059 0.185 0.000 1.372 263 L HN 0.154 nan 8.230 nan 0.000 0.493 264 G N -0.324 108.564 108.800 0.148 0.000 2.256 264 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.279 264 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.279 264 G C 0.957 175.902 174.900 0.075 0.000 0.998 264 G CA 1.159 46.323 45.100 0.106 0.000 0.720 264 G HN 0.559 nan 8.290 nan 0.000 0.521 265 E N -0.263 119.984 120.200 0.078 0.000 2.038 265 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 265 E C 1.595 178.247 176.600 0.087 0.000 0.967 265 E CA 0.935 57.381 56.400 0.078 0.000 0.816 265 E CB -0.047 29.699 29.700 0.077 0.000 0.784 265 E HN 0.872 nan 8.360 nan 0.000 0.456 266 Q N 1.445 121.309 119.800 0.107 0.000 2.205 266 Q HA 0.430 4.770 4.340 -0.000 0.000 0.249 266 Q C -0.274 175.829 176.000 0.172 0.000 0.948 266 Q CA -0.883 54.987 55.803 0.112 0.000 0.895 266 Q CB 1.014 29.807 28.738 0.091 0.000 1.249 266 Q HN -0.020 nan 8.270 nan 0.000 0.458 267 L N -0.645 120.651 121.223 0.121 0.000 2.454 267 L HA 0.725 5.065 4.340 -0.000 0.000 0.256 267 L C -0.452 176.433 176.870 0.026 0.000 1.136 267 L CA -0.891 54.028 54.840 0.131 0.000 0.804 267 L CB 0.503 42.602 42.059 0.067 0.000 1.181 267 L HN 0.482 nan 8.230 nan 0.000 0.469 268 V N -0.581 119.297 119.914 -0.058 0.000 2.656 268 V HA 0.556 4.676 4.120 -0.000 0.000 0.307 268 V C -0.489 175.398 176.094 -0.345 0.000 1.051 268 V CA -0.348 61.739 62.300 -0.354 0.000 0.893 268 V CB 1.722 33.108 31.823 -0.728 0.000 0.999 268 V HN 1.050 nan 8.190 nan 0.000 0.426 269 C N 3.860 122.891 119.300 -0.448 0.000 2.493 269 C HA 0.732 5.192 4.460 -0.000 0.000 0.326 269 C C -0.756 173.987 174.990 -0.410 0.000 1.200 269 C CA -0.882 57.965 59.018 -0.285 0.000 1.739 269 C CB 1.459 29.105 27.740 -0.156 0.000 2.300 269 C HN 0.855 nan 8.230 nan 0.000 0.500 270 W N 0.774 122.074 121.300 -0.001 0.000 3.033 270 W HA 0.395 5.055 4.660 -0.000 0.000 0.336 270 W C -0.265 176.249 176.519 -0.008 0.000 1.173 270 W CA -0.431 56.910 57.345 -0.008 0.000 1.185 270 W CB 1.485 30.941 29.460 -0.007 0.000 1.425 270 W HN 0.652 nan 8.180 nan 0.000 0.536 271 Q N 1.847 121.787 119.800 0.232 0.000 2.428 271 Q HA 0.358 4.698 4.340 -0.000 0.000 0.276 271 Q C 0.237 176.315 176.000 0.129 0.000 1.059 271 Q CA 0.377 56.257 55.803 0.127 0.000 0.923 271 Q CB 0.856 29.651 28.738 0.094 0.000 1.283 271 Q HN 0.410 nan 8.270 nan 0.000 0.447 272 A N 3.151 126.023 122.820 0.086 0.000 2.591 272 A HA 0.343 4.663 4.320 -0.000 0.000 0.244 272 A C 1.121 178.755 177.584 0.082 0.000 1.031 272 A CA 0.744 52.828 52.037 0.078 0.000 0.767 272 A CB -1.237 17.791 19.000 0.047 0.000 0.942 272 A HN 1.693 nan 8.150 nan 0.000 0.514 273 G N 2.450 111.314 108.800 0.106 0.000 2.390 273 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.299 273 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.299 273 G C 0.626 175.567 174.900 0.069 0.000 1.002 273 G CA 1.420 46.587 45.100 0.111 0.000 0.979 273 G HN 2.298 nan 8.290 nan 0.000 0.513 274 T N -3.849 110.720 114.554 0.024 0.000 3.170 274 T HA 0.365 4.715 4.350 -0.000 0.000 0.288 274 T C 0.747 175.271 174.700 -0.294 0.000 0.992 274 T CA 0.603 62.669 62.100 -0.056 0.000 0.909 274 T CB 0.493 69.367 68.868 0.010 0.000 1.133 274 T HN 0.323 nan 8.240 nan 0.000 0.530 275 T N 6.026 120.311 114.554 -0.449 0.000 2.831 275 T HA 0.167 4.517 4.350 -0.000 0.000 0.291 275 T C -1.960 172.017 174.700 -1.205 0.000 0.981 275 T CA -0.544 60.836 62.100 -1.199 0.000 1.174 275 T CB 0.733 68.818 68.868 -1.305 0.000 0.929 275 T HN 0.213 nan 8.240 nan 0.000 0.532 276 P HA 0.039 nan 4.420 nan 0.000 0.238 276 P C 0.380 177.452 177.300 -0.380 0.000 1.714 276 P CA -0.202 62.534 63.100 -0.608 0.000 0.908 276 P CB -0.465 30.959 31.700 -0.460 0.000 1.893 277 W N 1.899 123.078 121.300 -0.203 0.000 2.303 277 W HA -0.283 4.377 4.660 -0.000 0.000 0.287 277 W C 2.041 178.554 176.519 -0.010 0.000 1.213 277 W CA 1.526 58.819 57.345 -0.087 0.000 1.203 277 W CB -1.552 27.844 29.460 -0.107 0.000 1.136 277 W HN 0.324 nan 8.180 nan 0.000 0.547 278 N N 1.310 120.081 118.700 0.118 0.000 2.409 278 N HA -0.128 4.612 4.740 -0.000 0.000 0.179 278 N C 1.501 177.029 175.510 0.030 0.000 1.032 278 N CA 1.570 54.650 53.050 0.050 0.000 0.898 278 N CB -0.917 37.528 38.487 -0.069 0.000 0.971 278 N HN 0.372 nan 8.380 nan 0.000 0.441 279 I N -3.892 116.651 120.570 -0.046 0.000 3.251 279 I HA 0.247 4.417 4.170 -0.000 0.000 0.277 279 I C -0.521 175.527 176.117 -0.116 0.000 1.268 279 I CA -0.114 61.116 61.300 -0.116 0.000 1.449 279 I CB -0.227 37.642 38.000 -0.218 0.000 1.083 279 I HN -0.156 nan 8.210 nan 0.000 0.464 280 F N 3.799 123.844 119.950 0.157 0.000 2.399 280 F HA 0.556 5.083 4.527 0.000 0.000 0.334 280 F C -2.015 173.940 175.800 0.258 0.000 1.097 280 F CA -2.856 55.299 58.000 0.258 0.000 1.076 280 F CB 0.686 39.839 39.000 0.256 0.000 1.162 280 F HN -0.129 nan 8.300 nan 0.000 0.495 281 P HA 0.248 nan 4.420 nan 0.000 0.279 281 P C -0.985 176.571 177.300 0.427 0.000 1.252 281 P CA -0.289 63.034 63.100 0.371 0.000 0.811 281 P CB 1.738 33.607 31.700 0.282 0.000 1.035 282 V N 0.049 120.132 119.914 0.281 0.000 2.644 282 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 282 V C 0.175 176.387 176.094 0.197 0.000 1.053 282 V CA -0.728 61.726 62.300 0.257 0.000 0.987 282 V CB 0.578 32.495 31.823 0.158 0.000 1.006 282 V HN 0.292 nan 8.190 nan 0.000 0.472 283 I N 3.177 123.859 120.570 0.187 0.000 2.354 283 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 283 I C 0.117 176.240 176.117 0.010 0.000 0.989 283 I CA -0.080 61.261 61.300 0.068 0.000 1.188 283 I CB 1.796 39.806 38.000 0.017 0.000 1.342 283 I HN 0.663 nan 8.210 nan 0.000 0.457 284 S N 7.248 122.922 115.700 -0.043 0.000 2.498 284 S HA 0.549 5.019 4.470 -0.000 0.000 0.324 284 S C -0.342 174.140 174.600 -0.197 0.000 1.071 284 S CA -0.580 57.533 58.200 -0.145 0.000 1.113 284 S CB 0.835 63.950 63.200 -0.142 0.000 0.976 284 S HN 0.367 nan 8.310 nan 0.000 0.462 285 L N 3.980 125.010 121.223 -0.323 0.000 2.272 285 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 285 L C -1.125 175.424 176.870 -0.536 0.000 1.032 285 L CA -0.727 53.903 54.840 -0.350 0.000 0.810 285 L CB 0.584 42.423 42.059 -0.366 0.000 1.205 285 L HN 0.603 nan 8.230 nan 0.000 0.422 286 Y N 4.251 124.238 120.300 -0.522 0.000 2.350 286 Y HA 0.422 4.972 4.550 -0.000 0.000 0.340 286 Y C 0.160 175.714 175.900 -0.576 0.000 1.006 286 Y CA -0.212 57.523 58.100 -0.608 0.000 1.166 286 Y CB 0.959 39.114 38.460 -0.509 0.000 1.168 286 Y HN 0.378 nan 8.280 nan 0.000 0.502 287 L N 4.149 124.934 121.223 -0.729 0.000 2.331 287 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 287 L C 0.121 176.827 176.870 -0.275 0.000 1.022 287 L CA -1.038 53.463 54.840 -0.565 0.000 0.812 287 L CB 1.725 43.283 42.059 -0.835 0.000 1.257 287 L HN 0.620 nan 8.230 nan 0.000 0.435 288 M N 1.041 120.627 119.600 -0.024 0.000 2.252 288 M HA 0.263 4.743 4.480 -0.000 0.000 0.333 288 M C 0.331 176.803 176.300 0.287 0.000 1.111 288 M CA 0.279 55.647 55.300 0.114 0.000 1.140 288 M CB 0.842 33.510 32.600 0.112 0.000 1.538 288 M HN 0.676 nan 8.290 nan 0.000 0.448 289 G N 2.550 111.532 108.800 0.303 0.000 2.552 289 G HA2 0.317 4.277 3.960 -0.000 0.000 0.318 289 G HA3 0.317 4.277 3.960 -0.000 0.000 0.318 289 G C -0.122 174.925 174.900 0.244 0.000 1.240 289 G CA -0.436 44.887 45.100 0.371 0.000 1.002 289 G HN 0.886 nan 8.290 nan 0.000 0.493 290 E N -1.340 118.987 120.200 0.213 0.000 2.250 290 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 290 E C 0.375 177.042 176.600 0.113 0.000 0.986 290 E CA 0.169 56.651 56.400 0.137 0.000 0.849 290 E CB 0.471 30.226 29.700 0.092 0.000 0.797 290 E HN 0.092 nan 8.360 nan 0.000 0.482 291 V N 3.023 123.018 119.914 0.136 0.000 2.432 291 V HA 0.035 4.155 4.120 -0.000 0.000 0.271 291 V C 0.424 176.587 176.094 0.115 0.000 1.046 291 V CA -0.255 62.112 62.300 0.111 0.000 0.945 291 V CB 1.083 32.978 31.823 0.121 0.000 0.992 291 V HN 0.130 nan 8.190 nan 0.000 0.471 292 T N 5.504 120.111 114.554 0.087 0.000 2.902 292 T HA -0.112 4.238 4.350 -0.000 0.000 0.317 292 T C 1.048 175.802 174.700 0.089 0.000 1.064 292 T CA 0.399 62.547 62.100 0.080 0.000 1.130 292 T CB -0.239 68.664 68.868 0.059 0.000 1.073 292 T HN 0.877 nan 8.240 nan 0.000 0.524 293 N N 1.623 120.373 118.700 0.084 0.000 2.708 293 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 293 N C -0.190 175.387 175.510 0.111 0.000 1.017 293 N CA 0.957 54.058 53.050 0.085 0.000 0.742 293 N CB -0.576 37.952 38.487 0.067 0.000 0.943 293 N HN 0.782 nan 8.380 nan 0.000 0.539 294 Q N 0.156 120.041 119.800 0.141 0.000 2.284 294 Q HA 0.447 4.787 4.340 -0.000 0.000 0.269 294 Q C -1.204 174.933 176.000 0.229 0.000 1.026 294 Q CA -0.562 55.354 55.803 0.189 0.000 0.831 294 Q CB 1.634 30.494 28.738 0.203 0.000 1.322 294 Q HN 0.292 nan 8.270 nan 0.000 0.419 295 S N 2.392 118.246 115.700 0.257 0.000 2.632 295 S HA 0.886 5.356 4.470 -0.000 0.000 0.289 295 S C -0.827 173.936 174.600 0.272 0.000 1.115 295 S CA -0.702 57.641 58.200 0.238 0.000 0.889 295 S CB 1.321 64.587 63.200 0.110 0.000 1.116 295 S HN 0.602 nan 8.310 nan 0.000 0.486 296 F N -0.746 119.149 119.950 -0.091 0.000 2.664 296 F HA 0.922 5.449 4.527 -0.000 0.000 0.329 296 F C -0.606 174.880 175.800 -0.523 0.000 1.090 296 F CA -1.348 56.446 58.000 -0.343 0.000 0.978 296 F CB 1.404 40.038 39.000 -0.611 0.000 1.378 296 F HN 0.977 nan 8.300 nan 0.000 0.495 297 R N 1.416 121.417 120.500 -0.831 0.000 2.774 297 R HA 0.811 5.151 4.340 -0.000 0.000 0.272 297 R C -1.776 174.119 176.300 -0.675 0.000 1.000 297 R CA -1.010 54.434 56.100 -1.094 0.000 0.906 297 R CB 2.383 31.762 30.300 -1.535 0.000 1.227 297 R HN 0.977 nan 8.270 nan 0.000 0.468 298 I N -0.932 119.218 120.570 -0.700 0.000 2.474 298 I HA 0.581 4.751 4.170 -0.000 0.000 0.294 298 I C -1.071 174.898 176.117 -0.246 0.000 1.005 298 I CA -0.769 60.238 61.300 -0.489 0.000 1.113 298 I CB 2.603 40.018 38.000 -0.975 0.000 1.289 298 I HN 0.535 nan 8.210 nan 0.000 0.436 299 T N 7.022 121.604 114.554 0.047 0.000 2.848 299 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 299 T C -0.206 174.601 174.700 0.179 0.000 0.995 299 T CA -0.461 61.676 62.100 0.060 0.000 0.970 299 T CB 1.606 70.476 68.868 0.004 0.000 0.976 299 T HN 0.666 nan 8.240 nan 0.000 0.441 300 I N 0.758 121.421 120.570 0.156 0.000 2.693 300 I HA 0.729 4.899 4.170 -0.000 0.000 0.303 300 I C -0.835 175.360 176.117 0.130 0.000 1.025 300 I CA -1.386 59.989 61.300 0.126 0.000 1.086 300 I CB 1.280 39.391 38.000 0.186 0.000 1.268 300 I HN 0.436 nan 8.210 nan 0.000 0.440 301 L N 3.481 124.729 121.223 0.042 0.000 2.416 301 L HA 0.537 4.877 4.340 -0.000 0.000 0.263 301 L C -1.545 175.192 176.870 -0.221 0.000 1.065 301 L CA -1.691 53.150 54.840 0.002 0.000 0.798 301 L CB 0.738 42.778 42.059 -0.032 0.000 1.267 301 L HN 0.458 nan 8.230 nan 0.000 0.467 302 P HA -0.089 nan 4.420 nan 0.000 0.237 302 P C 0.690 177.688 177.300 -0.503 0.000 1.178 302 P CA 0.827 63.317 63.100 -1.018 0.000 0.766 302 P CB 0.316 31.731 31.700 -0.476 0.000 0.876 303 Q N -0.844 118.750 119.800 -0.344 0.000 2.482 303 Q HA -0.052 4.288 4.340 -0.000 0.000 0.209 303 Q C 1.853 177.735 176.000 -0.197 0.000 0.961 303 Q CA 0.985 56.555 55.803 -0.388 0.000 0.945 303 Q CB -0.039 28.347 28.738 -0.587 0.000 1.012 303 Q HN 0.209 nan 8.270 nan 0.000 0.515 304 Q N -1.991 117.706 119.800 -0.172 0.000 2.481 304 Q HA 0.020 4.360 4.340 -0.000 0.000 0.219 304 Q C 1.066 177.076 176.000 0.016 0.000 0.920 304 Q CA 0.740 56.516 55.803 -0.045 0.000 0.915 304 Q CB 0.161 28.905 28.738 0.009 0.000 1.057 304 Q HN 0.609 nan 8.270 nan 0.000 0.581 305 Y N -1.482 118.792 120.300 -0.045 0.000 2.523 305 Y HA 0.395 4.945 4.550 -0.000 0.000 0.279 305 Y C 0.024 175.834 175.900 -0.149 0.000 1.139 305 Y CA -0.155 57.868 58.100 -0.129 0.000 1.296 305 Y CB -0.021 38.325 38.460 -0.191 0.000 1.045 305 Y HN -0.164 nan 8.280 nan 0.000 0.538 306 L N 3.321 124.481 121.223 -0.105 0.000 2.272 306 L HA 0.373 4.713 4.340 -0.000 0.000 0.284 306 L C 0.139 177.098 176.870 0.148 0.000 1.045 306 L CA -0.519 54.315 54.840 -0.011 0.000 0.842 306 L CB 0.846 42.753 42.059 -0.253 0.000 1.224 306 L HN 0.128 nan 8.230 nan 0.000 0.430 307 R N 5.193 125.826 120.500 0.222 0.000 2.370 307 R HA 0.240 4.580 4.340 -0.000 0.000 0.309 307 R C -2.392 174.149 176.300 0.402 0.000 1.059 307 R CA -1.283 54.971 56.100 0.257 0.000 0.981 307 R CB 0.740 31.126 30.300 0.145 0.000 0.972 307 R HN 0.208 nan 8.270 nan 0.000 0.437 308 P HA 0.012 nan 4.420 nan 0.000 0.276 308 P C -1.035 176.280 177.300 0.024 0.000 1.235 308 P CA -0.222 62.980 63.100 0.170 0.000 0.772 308 P CB 1.143 32.960 31.700 0.196 0.000 0.871 309 V N 0.069 119.943 119.914 -0.066 0.000 3.158 309 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 309 V C -0.228 175.832 176.094 -0.057 0.000 1.181 309 V CA -1.404 60.877 62.300 -0.032 0.000 1.054 309 V CB 1.812 33.635 31.823 0.000 0.000 1.085 309 V HN 0.252 nan 8.190 nan 0.000 0.446 310 E N 1.132 121.315 120.200 -0.029 0.000 2.366 310 E HA 0.179 4.529 4.350 -0.000 0.000 0.266 310 E C -0.045 176.537 176.600 -0.031 0.000 1.051 310 E CA -0.143 56.243 56.400 -0.024 0.000 0.884 310 E CB 0.765 30.459 29.700 -0.011 0.000 1.006 310 E HN 0.845 nan 8.360 nan 0.000 0.417 311 D N 2.824 123.206 120.400 -0.030 0.000 2.601 311 D HA -0.114 4.526 4.640 -0.000 0.000 0.229 311 D C 1.097 177.383 176.300 -0.022 0.000 1.140 311 D CA 0.160 54.142 54.000 -0.029 0.000 0.862 311 D CB 0.969 41.757 40.800 -0.019 0.000 1.192 311 D HN 0.364 nan 8.370 nan 0.000 0.480 312 V N 3.486 123.385 119.914 -0.025 0.000 2.311 312 V HA -0.275 3.845 4.120 -0.000 0.000 0.256 312 V C 1.491 177.577 176.094 -0.014 0.000 1.077 312 V CA 2.646 64.934 62.300 -0.019 0.000 1.067 312 V CB -0.514 31.294 31.823 -0.025 0.000 0.659 312 V HN 0.747 nan 8.190 nan 0.000 0.451 313 A N -0.690 122.121 122.820 -0.015 0.000 3.129 313 A HA 0.454 4.774 4.320 -0.000 0.000 0.282 313 A C 0.751 178.329 177.584 -0.010 0.000 0.948 313 A CA 0.407 52.437 52.037 -0.011 0.000 1.027 313 A CB -0.365 18.628 19.000 -0.011 0.000 1.123 313 A HN 0.920 nan 8.150 nan 0.000 0.485 314 T N -0.846 113.702 114.554 -0.010 0.000 3.078 314 T HA -0.213 4.137 4.350 -0.000 0.000 0.442 314 T C 0.656 175.353 174.700 -0.006 0.000 0.774 314 T CA 1.036 63.132 62.100 -0.007 0.000 2.261 314 T CB -2.346 66.519 68.868 -0.005 0.000 1.629 314 T HN 1.742 nan 8.240 nan 0.000 0.552 315 S N 1.218 116.914 115.700 -0.006 0.000 4.311 315 S HA 0.408 4.878 4.470 -0.000 0.000 0.200 315 S C 1.032 175.632 174.600 -0.001 0.000 1.007 315 S CA -0.378 57.819 58.200 -0.004 0.000 1.754 315 S CB 0.757 63.953 63.200 -0.005 0.000 0.728 315 S HN 0.560 nan 8.310 nan 0.000 0.760 316 Q N 0.628 120.430 119.800 0.002 0.000 2.149 316 Q HA 0.359 4.699 4.340 -0.000 0.000 0.221 316 Q C -0.974 175.037 176.000 0.020 0.000 0.807 316 Q CA -0.232 55.575 55.803 0.008 0.000 1.000 316 Q CB 0.503 29.245 28.738 0.007 0.000 1.157 316 Q HN 0.488 nan 8.270 nan 0.000 0.487 317 D N 1.331 121.742 120.400 0.017 0.000 2.398 317 D HA 0.152 4.792 4.640 -0.000 0.000 0.247 317 D C -0.551 175.770 176.300 0.036 0.000 1.227 317 D CA 0.278 54.300 54.000 0.036 0.000 0.980 317 D CB 0.675 41.485 40.800 0.017 0.000 1.106 317 D HN -0.138 nan 8.370 nan 0.000 0.493 318 D N -0.135 120.311 120.400 0.076 0.000 2.471 318 D HA 0.340 4.980 4.640 -0.000 0.000 0.245 318 D C -0.789 175.491 176.300 -0.034 0.000 1.116 318 D CA -0.262 53.755 54.000 0.029 0.000 0.853 318 D CB 0.702 41.611 40.800 0.182 0.000 1.123 318 D HN 0.194 nan 8.370 nan 0.000 0.540 319 C N 2.238 121.354 119.300 -0.306 0.000 2.667 319 C HA 0.795 5.255 4.460 -0.000 0.000 0.323 319 C C -0.672 173.975 174.990 -0.572 0.000 1.214 319 C CA -0.846 58.020 59.018 -0.252 0.000 1.721 319 C CB 0.346 28.020 27.740 -0.111 0.000 2.275 319 C HN 0.570 nan 8.230 nan 0.000 0.491 320 Y N -0.675 119.718 120.300 0.154 0.000 2.728 320 Y HA 0.630 5.180 4.550 -0.000 0.000 0.330 320 Y C -0.232 175.790 175.900 0.203 0.000 1.234 320 Y CA -1.149 57.059 58.100 0.179 0.000 1.070 320 Y CB 1.146 39.739 38.460 0.220 0.000 1.300 320 Y HN 0.460 nan 8.280 nan 0.000 0.467 321 K N 0.622 121.251 120.400 0.382 0.000 2.371 321 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 321 K C -1.675 175.073 176.600 0.246 0.000 0.934 321 K CA -0.884 55.582 56.287 0.298 0.000 0.798 321 K CB 2.183 34.783 32.500 0.168 0.000 1.204 321 K HN 0.505 nan 8.250 nan 0.000 0.427 322 F N 2.164 122.010 119.950 -0.173 0.000 2.533 322 F HA 0.124 4.651 4.527 -0.000 0.000 0.378 322 F C 0.442 176.199 175.800 -0.072 0.000 1.070 322 F CA -0.179 57.626 58.000 -0.325 0.000 1.172 322 F CB 0.494 38.894 39.000 -0.999 0.000 1.085 322 F HN 0.619 nan 8.300 nan 0.000 0.552 323 A N 8.303 130.914 122.820 -0.350 0.000 3.012 323 A HA 0.432 4.752 4.320 -0.000 0.000 0.295 323 A C -0.168 177.224 177.584 -0.321 0.000 1.338 323 A CA -0.303 51.601 52.037 -0.223 0.000 0.981 323 A CB -1.129 17.833 19.000 -0.065 0.000 1.091 323 A HN 0.632 nan 8.150 nan 0.000 0.602 324 I N 1.303 121.552 120.570 -0.536 0.000 2.439 324 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 324 I C -0.223 175.964 176.117 0.116 0.000 1.021 324 I CA -0.351 60.805 61.300 -0.241 0.000 1.091 324 I CB 2.121 39.928 38.000 -0.322 0.000 1.242 324 I HN 0.284 nan 8.210 nan 0.000 0.439 325 S N 4.401 120.060 115.700 -0.068 0.000 2.632 325 S HA 0.548 5.018 4.470 -0.000 0.000 0.289 325 S C -0.695 173.480 174.600 -0.709 0.000 1.115 325 S CA -1.014 56.943 58.200 -0.404 0.000 0.889 325 S CB 1.847 64.915 63.200 -0.220 0.000 1.116 325 S HN 0.645 nan 8.310 nan 0.000 0.486 326 Q N 0.441 119.512 119.800 -1.213 0.000 2.417 326 Q HA 0.574 4.914 4.340 -0.000 0.000 0.241 326 Q C -0.457 175.373 176.000 -0.283 0.000 1.008 326 Q CA -0.482 54.899 55.803 -0.702 0.000 0.901 326 Q CB 0.717 29.107 28.738 -0.580 0.000 1.259 326 Q HN 0.624 nan 8.270 nan 0.000 0.489 327 S N 0.162 115.784 115.700 -0.130 0.000 2.547 327 S HA 0.286 4.756 4.470 -0.000 0.000 0.281 327 S C 0.012 174.601 174.600 -0.018 0.000 1.118 327 S CA -0.278 57.881 58.200 -0.069 0.000 0.947 327 S CB 1.618 64.782 63.200 -0.059 0.000 1.053 327 S HN 0.696 nan 8.310 nan 0.000 0.482 328 S N 1.931 117.623 115.700 -0.014 0.000 2.593 328 S HA 0.067 4.537 4.470 -0.000 0.000 0.217 328 S C 1.034 175.622 174.600 -0.020 0.000 0.966 328 S CA 0.539 58.746 58.200 0.011 0.000 0.914 328 S CB -0.345 62.864 63.200 0.015 0.000 0.776 328 S HN 0.969 nan 8.310 nan 0.000 0.523 329 T N -1.617 112.908 114.554 -0.048 0.000 3.355 329 T HA 0.622 4.972 4.350 -0.000 0.000 0.276 329 T C 0.882 175.504 174.700 -0.130 0.000 1.003 329 T CA 0.082 62.127 62.100 -0.092 0.000 0.943 329 T CB -0.140 68.679 68.868 -0.081 0.000 1.158 329 T HN 0.982 nan 8.240 nan 0.000 0.513 330 G N 1.384 110.123 108.800 -0.102 0.000 2.568 330 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.222 330 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.222 330 G C -0.402 174.472 174.900 -0.044 0.000 1.321 330 G CA -0.463 44.586 45.100 -0.085 0.000 0.893 330 G HN 0.644 nan 8.290 nan 0.000 0.569 331 T N 0.399 114.931 114.554 -0.037 0.000 2.837 331 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 331 T C 0.024 174.693 174.700 -0.052 0.000 0.984 331 T CA -0.005 62.081 62.100 -0.023 0.000 1.049 331 T CB 1.634 70.505 68.868 0.004 0.000 0.947 331 T HN 1.145 nan 8.240 nan 0.000 0.472 332 V N 4.936 124.825 119.914 -0.042 0.000 2.357 332 V HA 0.294 4.414 4.120 -0.000 0.000 0.281 332 V C 0.030 176.119 176.094 -0.008 0.000 1.015 332 V CA -0.652 61.625 62.300 -0.038 0.000 0.827 332 V CB 1.005 32.799 31.823 -0.048 0.000 1.018 332 V HN 0.928 nan 8.190 nan 0.000 0.432 333 M N 4.358 123.966 119.600 0.014 0.000 2.775 333 M HA 0.322 4.802 4.480 -0.000 0.000 0.313 333 M C 1.070 177.412 176.300 0.069 0.000 1.429 333 M CA 0.226 55.549 55.300 0.038 0.000 1.494 333 M CB 0.216 32.846 32.600 0.048 0.000 1.274 333 M HN 0.753 nan 8.290 nan 0.000 0.491 334 G N 0.911 109.742 108.800 0.053 0.000 2.535 334 G HA2 0.466 4.426 3.960 -0.000 0.000 0.282 334 G HA3 0.466 4.426 3.960 -0.000 0.000 0.282 334 G C 0.932 175.886 174.900 0.089 0.000 1.350 334 G CA -0.007 45.131 45.100 0.062 0.000 1.039 334 G HN 0.700 nan 8.290 nan 0.000 0.509 335 A N -1.060 121.816 122.820 0.093 0.000 1.929 335 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 335 A C 2.671 180.330 177.584 0.124 0.000 1.211 335 A CA 3.912 56.026 52.037 0.128 0.000 0.657 335 A CB -1.361 17.742 19.000 0.172 0.000 0.827 335 A HN 1.434 nan 8.150 nan 0.000 0.462 336 V N -0.954 119.023 119.914 0.105 0.000 2.214 336 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 336 V C 2.246 178.406 176.094 0.110 0.000 1.051 336 V CA 2.006 64.363 62.300 0.095 0.000 1.003 336 V CB -1.396 30.471 31.823 0.074 0.000 0.635 336 V HN 0.477 nan 8.190 nan 0.000 0.447 337 I N 0.005 120.655 120.570 0.132 0.000 2.143 337 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 337 I C 2.826 179.132 176.117 0.315 0.000 1.068 337 I CA 2.556 63.985 61.300 0.214 0.000 1.326 337 I CB -1.386 36.714 38.000 0.166 0.000 1.028 337 I HN 0.386 nan 8.210 nan 0.000 0.412 338 M N -0.075 119.664 119.600 0.232 0.000 2.159 338 M HA -0.202 4.278 4.480 -0.000 0.000 0.263 338 M C 2.025 178.413 176.300 0.147 0.000 1.063 338 M CA 1.499 56.937 55.300 0.230 0.000 1.110 338 M CB -0.631 32.048 32.600 0.132 0.000 1.374 338 M HN 0.254 nan 8.290 nan 0.000 0.411 339 E N 0.032 120.270 120.200 0.064 0.000 2.396 339 E HA -0.136 4.214 4.350 -0.000 0.000 0.200 339 E C 1.851 178.409 176.600 -0.070 0.000 1.023 339 E CA 0.790 57.180 56.400 -0.017 0.000 0.857 339 E CB -0.172 29.533 29.700 0.008 0.000 0.775 339 E HN 0.617 nan 8.360 nan 0.000 0.525 340 G N -0.437 108.265 108.800 -0.164 0.000 2.939 340 G HA2 0.103 4.063 3.960 -0.000 0.000 0.210 340 G HA3 0.103 4.063 3.960 -0.000 0.000 0.210 340 G C 0.143 174.325 174.900 -1.197 0.000 1.160 340 G CA -0.033 44.640 45.100 -0.712 0.000 0.770 340 G HN -0.006 nan 8.290 nan 0.000 0.543 341 F N -2.484 117.490 119.950 0.039 0.000 2.692 341 F HA 0.507 5.034 4.527 -0.000 0.000 0.320 341 F C -1.161 174.685 175.800 0.077 0.000 1.123 341 F CA -2.007 56.032 58.000 0.066 0.000 0.961 341 F CB 1.194 40.268 39.000 0.124 0.000 1.383 341 F HN -0.133 nan 8.300 nan 0.000 0.483 342 Y N 2.045 122.404 120.300 0.099 0.000 2.417 342 Y HA 0.690 5.240 4.550 -0.000 0.000 0.336 342 Y C -1.199 174.554 175.900 -0.245 0.000 0.961 342 Y CA -1.622 56.437 58.100 -0.068 0.000 1.215 342 Y CB 0.598 39.016 38.460 -0.070 0.000 1.120 342 Y HN 0.319 nan 8.280 nan 0.000 0.499 343 V N 7.308 126.896 119.914 -0.543 0.000 2.407 343 V HA 0.313 4.433 4.120 -0.000 0.000 0.278 343 V C -0.409 175.076 176.094 -1.014 0.000 1.037 343 V CA -0.885 60.863 62.300 -0.920 0.000 0.900 343 V CB 1.279 32.583 31.823 -0.865 0.000 0.983 343 V HN 0.550 nan 8.190 nan 0.000 0.459 344 V N 5.857 125.118 119.914 -1.088 0.000 2.318 344 V HA 0.348 4.468 4.120 -0.000 0.000 0.271 344 V C -0.245 175.365 176.094 -0.806 0.000 1.030 344 V CA -0.307 61.498 62.300 -0.825 0.000 0.844 344 V CB 0.471 31.933 31.823 -0.603 0.000 1.015 344 V HN 0.695 nan 8.190 nan 0.000 0.460 345 F N 2.921 122.320 119.950 -0.920 0.000 2.619 345 F HA 0.231 4.758 4.527 0.000 0.000 0.350 345 F C 0.830 176.220 175.800 -0.683 0.000 1.259 345 F CA -0.371 56.997 58.000 -1.054 0.000 1.204 345 F CB 0.205 37.935 39.000 -2.116 0.000 1.556 345 F HN 0.488 nan 8.300 nan 0.000 0.650 346 D N 2.192 122.455 120.400 -0.227 0.000 2.522 346 D HA 0.140 4.780 4.640 -0.000 0.000 0.218 346 D C 1.374 177.711 176.300 0.062 0.000 1.149 346 D CA -0.082 53.882 54.000 -0.060 0.000 0.981 346 D CB 0.372 41.151 40.800 -0.036 0.000 1.041 346 D HN 0.349 nan 8.370 nan 0.000 0.518 347 R N 2.092 122.685 120.500 0.155 0.000 2.105 347 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 347 R C 2.140 178.584 176.300 0.240 0.000 1.135 347 R CA 1.459 57.754 56.100 0.325 0.000 0.967 347 R CB -0.182 30.370 30.300 0.421 0.000 0.861 347 R HN 0.455 nan 8.270 nan 0.000 0.442 348 A N 1.541 124.467 122.820 0.177 0.000 1.849 348 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 348 A C 1.719 179.347 177.584 0.074 0.000 1.202 348 A CA 1.535 53.646 52.037 0.123 0.000 0.629 348 A CB -0.439 18.618 19.000 0.095 0.000 0.834 348 A HN 0.248 nan 8.150 nan 0.000 0.447 349 R N -0.599 119.918 120.500 0.029 0.000 2.547 349 R HA 0.161 4.501 4.340 -0.000 0.000 0.258 349 R C 0.048 176.355 176.300 0.012 0.000 1.115 349 R CA 0.253 56.346 56.100 -0.013 0.000 1.152 349 R CB -0.298 29.945 30.300 -0.095 0.000 1.221 349 R HN 0.547 nan 8.270 nan 0.000 0.539 350 K N 2.117 122.560 120.400 0.072 0.000 3.602 350 K HA -0.255 4.065 4.320 -0.000 0.000 0.274 350 K C -0.917 175.746 176.600 0.104 0.000 0.864 350 K CA 0.885 57.237 56.287 0.109 0.000 0.682 350 K CB -0.555 31.990 32.500 0.075 0.000 1.576 350 K HN 0.452 nan 8.250 nan 0.000 0.447 351 R N 0.135 120.694 120.500 0.097 0.000 2.680 351 R HA 0.496 4.836 4.340 -0.000 0.000 0.269 351 R C -0.893 175.467 176.300 0.100 0.000 1.026 351 R CA -1.100 55.069 56.100 0.115 0.000 0.889 351 R CB 1.020 31.363 30.300 0.070 0.000 1.241 351 R HN 0.069 nan 8.270 nan 0.000 0.463 352 I N 1.275 121.897 120.570 0.086 0.000 2.377 352 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 352 I C 0.517 176.469 176.117 -0.274 0.000 0.987 352 I CA -0.849 60.322 61.300 -0.214 0.000 1.185 352 I CB 2.084 39.902 38.000 -0.304 0.000 1.341 352 I HN 0.851 nan 8.210 nan 0.000 0.455 353 G N 5.187 113.576 108.800 -0.685 0.000 2.400 353 G HA2 0.642 4.602 3.960 -0.000 0.000 0.301 353 G HA3 0.642 4.602 3.960 -0.000 0.000 0.301 353 G C -1.250 172.984 174.900 -1.110 0.000 1.154 353 G CA -0.178 44.265 45.100 -1.095 0.000 0.852 353 G HN 0.381 nan 8.290 nan 0.000 0.511 354 F N 0.686 120.233 119.950 -0.672 0.000 2.562 354 F HA 0.643 5.170 4.527 -0.000 0.000 0.319 354 F C 0.353 176.016 175.800 -0.228 0.000 1.154 354 F CA -0.424 57.349 58.000 -0.379 0.000 0.931 354 F CB 2.500 41.367 39.000 -0.222 0.000 1.198 354 F HN 0.741 nan 8.300 nan 0.000 0.444 355 A N 1.972 124.838 122.820 0.076 0.000 2.527 355 A HA 0.836 5.156 4.320 -0.000 0.000 0.293 355 A C -1.520 176.314 177.584 0.417 0.000 1.117 355 A CA -0.829 51.337 52.037 0.213 0.000 0.723 355 A CB 1.409 20.422 19.000 0.021 0.000 1.313 355 A HN 0.389 nan 8.150 nan 0.000 0.411 356 V N 1.880 122.020 119.914 0.377 0.000 2.427 356 V HA 0.275 4.395 4.120 -0.000 0.000 0.268 356 V C 1.056 177.282 176.094 0.220 0.000 1.046 356 V CA 0.071 62.499 62.300 0.213 0.000 0.970 356 V CB 0.870 32.761 31.823 0.113 0.000 1.001 356 V HN 0.887 nan 8.190 nan 0.000 0.476 357 S N 4.580 120.359 115.700 0.132 0.000 2.537 357 S HA 0.241 4.711 4.470 -0.000 0.000 0.286 357 S C 1.362 176.087 174.600 0.208 0.000 1.299 357 S CA -0.101 58.206 58.200 0.178 0.000 1.067 357 S CB 0.900 64.162 63.200 0.103 0.000 0.864 357 S HN 1.014 nan 8.310 nan 0.000 0.494 358 A N 3.582 126.470 122.820 0.114 0.000 2.264 358 A HA 0.058 4.378 4.320 -0.000 0.000 0.207 358 A C 1.412 179.006 177.584 0.016 0.000 1.196 358 A CA 0.754 52.822 52.037 0.053 0.000 0.778 358 A CB -1.235 17.759 19.000 -0.010 0.000 0.779 358 A HN 1.250 nan 8.150 nan 0.000 0.483 359 C N -1.381 117.937 119.300 0.031 0.000 3.245 359 C HA 0.378 4.838 4.460 -0.000 0.000 0.254 359 C C 0.370 175.345 174.990 -0.025 0.000 1.931 359 C CA -0.491 58.513 59.018 -0.023 0.000 1.726 359 C CB -1.810 25.910 27.740 -0.032 0.000 3.348 359 C HN 0.650 nan 8.230 nan 0.000 0.458 360 H N -0.022 119.026 119.070 -0.037 0.000 2.511 360 H HA 0.632 5.188 4.556 -0.000 0.000 0.346 360 H C -0.547 174.784 175.328 0.005 0.000 1.128 360 H CA -0.392 55.615 56.048 -0.069 0.000 1.342 360 H CB 1.166 30.829 29.762 -0.164 0.000 1.470 360 H HN 0.120 nan 8.280 nan 0.000 0.546 361 V N 5.343 125.212 119.914 -0.075 0.000 2.715 361 V HA 0.142 4.262 4.120 -0.000 0.000 0.299 361 V C 0.617 176.638 176.094 -0.122 0.000 1.054 361 V CA 0.386 62.576 62.300 -0.183 0.000 1.077 361 V CB 0.265 31.976 31.823 -0.188 0.000 0.972 361 V HN 1.074 nan 8.190 nan 0.000 0.484 362 H N 1.922 120.812 119.070 -0.301 0.000 2.887 362 H HA 0.511 5.067 4.556 -0.000 0.000 0.290 362 H C -1.570 173.617 175.328 -0.235 0.000 1.429 362 H CA -0.906 54.996 56.048 -0.244 0.000 1.137 362 H CB 1.566 31.250 29.762 -0.130 0.000 1.824 362 H HN 0.667 nan 8.280 nan 0.000 0.520 363 D N -1.066 119.313 120.400 -0.035 0.000 2.525 363 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 363 D C 0.629 177.030 176.300 0.167 0.000 1.072 363 D CA -0.891 53.110 54.000 0.001 0.000 1.067 363 D CB 1.675 42.526 40.800 0.085 0.000 1.282 363 D HN 0.681 nan 8.370 nan 0.000 0.587 364 E N -1.303 118.966 120.200 0.114 0.000 2.511 364 E HA -0.011 4.339 4.350 -0.000 0.000 0.196 364 E C 0.150 176.574 176.600 -0.294 0.000 1.066 364 E CA 0.411 56.744 56.400 -0.111 0.000 0.871 364 E CB -0.027 29.492 29.700 -0.302 0.000 0.863 364 E HN 0.498 nan 8.360 nan 0.000 0.520 365 F N -0.382 119.600 119.950 0.054 0.000 2.727 365 F HA 0.364 4.891 4.527 -0.000 0.000 0.302 365 F C 0.630 176.459 175.800 0.049 0.000 1.107 365 F CA -0.115 57.914 58.000 0.048 0.000 1.277 365 F CB 0.658 39.687 39.000 0.049 0.000 1.079 365 F HN -0.273 nan 8.300 nan 0.000 0.594 366 R N -0.525 120.113 120.500 0.231 0.000 2.584 366 R HA 0.504 4.844 4.340 -0.000 0.000 0.276 366 R C -1.053 175.310 176.300 0.105 0.000 1.046 366 R CA -0.366 55.821 56.100 0.145 0.000 0.906 366 R CB 2.375 32.761 30.300 0.144 0.000 1.215 366 R HN -0.146 nan 8.270 nan 0.000 0.449 367 T N 0.748 115.327 114.554 0.040 0.000 2.893 367 T HA 0.652 5.002 4.350 -0.000 0.000 0.291 367 T C -0.208 174.480 174.700 -0.021 0.000 1.028 367 T CA -0.317 61.777 62.100 -0.010 0.000 0.995 367 T CB 1.509 70.301 68.868 -0.127 0.000 1.051 367 T HN 0.673 nan 8.240 nan 0.000 0.470 368 A N 2.240 124.986 122.820 -0.123 0.000 2.387 368 A HA 0.782 5.102 4.320 -0.000 0.000 0.251 368 A C 0.454 177.927 177.584 -0.186 0.000 1.113 368 A CA 0.221 52.074 52.037 -0.306 0.000 0.794 368 A CB -0.400 18.096 19.000 -0.840 0.000 1.069 368 A HN 1.577 nan 8.150 nan 0.000 0.506 369 A N -1.623 121.191 122.820 -0.009 0.000 2.601 369 A HA 0.602 4.922 4.320 -0.000 0.000 0.291 369 A C -1.444 176.280 177.584 0.234 0.000 1.075 369 A CA -0.234 51.861 52.037 0.097 0.000 0.671 369 A CB 1.018 20.046 19.000 0.046 0.000 1.277 369 A HN 1.557 nan 8.150 nan 0.000 0.417 370 V N 1.931 121.956 119.914 0.185 0.000 2.439 370 V HA 0.379 4.499 4.120 -0.000 0.000 0.277 370 V C -0.651 175.489 176.094 0.076 0.000 1.008 370 V CA -0.308 62.086 62.300 0.156 0.000 0.846 370 V CB 0.925 32.925 31.823 0.295 0.000 1.031 370 V HN 0.859 nan 8.190 nan 0.000 0.441 371 E N 2.448 122.607 120.200 -0.068 0.000 2.207 371 E HA 0.864 5.214 4.350 -0.000 0.000 0.270 371 E C 0.138 176.529 176.600 -0.350 0.000 0.927 371 E CA -0.720 55.612 56.400 -0.112 0.000 0.799 371 E CB 3.016 32.725 29.700 0.014 0.000 1.172 371 E HN 0.747 nan 8.360 nan 0.000 0.404 372 G N 1.808 110.262 108.800 -0.577 0.000 2.559 372 G HA2 0.446 4.406 3.960 -0.000 0.000 0.291 372 G HA3 0.446 4.406 3.960 -0.000 0.000 0.291 372 G C -2.962 171.682 174.900 -0.427 0.000 1.424 372 G CA -0.795 43.742 45.100 -0.938 0.000 0.786 372 G HN 0.375 nan 8.290 nan 0.000 0.485 373 P HA 0.796 nan 4.420 nan 0.000 0.286 373 P C -1.651 175.506 177.300 -0.238 0.000 1.292 373 P CA -0.671 62.351 63.100 -0.129 0.000 0.842 373 P CB 1.714 33.562 31.700 0.246 0.000 1.207 374 F N -1.381 118.573 119.950 0.007 0.000 2.557 374 F HA 0.213 4.740 4.527 -0.000 0.000 0.316 374 F C -0.036 175.798 175.800 0.056 0.000 1.141 374 F CA -0.932 57.092 58.000 0.041 0.000 0.922 374 F CB 2.007 41.055 39.000 0.080 0.000 1.194 374 F HN -0.120 nan 8.300 nan 0.000 0.443 375 V N 3.581 123.612 119.914 0.194 0.000 2.352 375 V HA 0.300 4.420 4.120 -0.000 0.000 0.253 375 V C -0.019 176.145 176.094 0.118 0.000 1.083 375 V CA 0.280 62.660 62.300 0.133 0.000 0.993 375 V CB -0.006 31.867 31.823 0.083 0.000 1.111 375 V HN 0.836 nan 8.190 nan 0.000 0.490 376 T N 5.960 120.579 114.554 0.108 0.000 2.924 376 T HA 0.742 5.092 4.350 -0.000 0.000 0.291 376 T C -0.318 174.414 174.700 0.053 0.000 1.045 376 T CA -0.510 61.627 62.100 0.061 0.000 1.015 376 T CB 1.923 70.813 68.868 0.036 0.000 1.103 376 T HN 0.268 nan 8.240 nan 0.000 0.496 377 L N 0.368 121.611 121.223 0.033 0.000 2.271 377 L HA 0.533 4.873 4.340 -0.000 0.000 0.265 377 L C -0.485 176.401 176.870 0.027 0.000 1.013 377 L CA -1.302 53.557 54.840 0.033 0.000 0.820 377 L CB 0.802 42.876 42.059 0.026 0.000 1.352 377 L HN 0.579 nan 8.230 nan 0.000 0.443 378 D N 0.979 121.395 120.400 0.028 0.000 2.829 378 D HA -0.214 4.426 4.640 -0.000 0.000 0.219 378 D C 0.685 177.002 176.300 0.028 0.000 1.239 378 D CA 0.899 54.914 54.000 0.025 0.000 0.685 378 D CB -0.527 40.282 40.800 0.015 0.000 0.950 378 D HN 0.503 nan 8.370 nan 0.000 0.398 379 M N -0.518 119.106 119.600 0.040 0.000 2.514 379 M HA -0.008 4.472 4.480 -0.000 0.000 0.258 379 M C 1.852 178.184 176.300 0.054 0.000 1.119 379 M CA 0.533 55.861 55.300 0.047 0.000 1.111 379 M CB 0.180 32.814 32.600 0.057 0.000 1.390 379 M HN 0.035 nan 8.290 nan 0.000 0.475 380 E N 0.744 120.974 120.200 0.049 0.000 2.338 380 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 380 E C 1.131 177.757 176.600 0.044 0.000 1.007 380 E CA 0.622 57.052 56.400 0.049 0.000 0.849 380 E CB 0.062 29.786 29.700 0.040 0.000 0.774 380 E HN 0.437 nan 8.360 nan 0.000 0.506 381 D N -0.030 120.392 120.400 0.037 0.000 2.183 381 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 381 D C 1.804 178.132 176.300 0.046 0.000 0.969 381 D CA 0.619 54.637 54.000 0.031 0.000 0.842 381 D CB -0.147 40.664 40.800 0.018 0.000 0.957 381 D HN 0.256 nan 8.370 nan 0.000 0.484 382 C N 1.342 120.674 119.300 0.055 0.000 2.409 382 C HA 0.054 4.514 4.460 -0.000 0.000 0.284 382 C C 1.720 176.778 174.990 0.113 0.000 1.354 382 C CA -0.104 58.958 59.018 0.074 0.000 1.787 382 C CB -1.419 26.369 27.740 0.080 0.000 1.900 382 C HN 0.204 nan 8.230 nan 0.000 0.520 383 G N -1.303 107.561 108.800 0.107 0.000 2.554 383 G HA2 0.304 4.264 3.960 -0.000 0.000 0.238 383 G HA3 0.304 4.264 3.960 -0.000 0.000 0.238 383 G C -0.944 174.062 174.900 0.178 0.000 1.259 383 G CA 0.017 45.200 45.100 0.138 0.000 0.843 383 G HN 0.489 nan 8.290 nan 0.000 0.582 384 Y N 1.949 122.294 120.300 0.076 0.000 2.335 384 Y HA 0.458 5.008 4.550 -0.000 0.000 0.338 384 Y C 0.119 176.048 175.900 0.048 0.000 0.977 384 Y CA -0.960 57.182 58.100 0.070 0.000 1.114 384 Y CB 1.079 39.584 38.460 0.076 0.000 1.182 384 Y HN 0.536 nan 8.280 nan 0.000 0.463 385 N N 0.000 118.346 118.700 -0.590 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.788 53.050 -0.436 0.000 0.885 385 N CB 0.000 38.356 38.487 -0.218 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667