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 1ndb_1_A DATA FIRST_RESID 30 DATA SEQUENCE AHQDALPRLP VPPLQQSLDY YLKALQPIVS EEEWAHTKQL VDEFQTSGGV DATA SEQUENCE GERLQKGLER RAKKXENWLS EWWLKTAYLQ FRQPVVIYSS PGVILPKQDF DATA SEQUENCE VDLQGQLRFA AKLIEGVLDF KSXIDNETLP VEFLGGQPLC XNQYYQILSS DATA SEQUENCE CRVPGPKQDS VVNFLKSKRP PTHITVVHNY QFFELDVYHS DGTPLTSDQI DATA SEQUENCE FVQLEKIWNS SLQSNKEPVG ILTSNHRNTW AKAYNNLIKD KVNRESVNSI DATA SEQUENCE QKSIFTVCLD KQVPRVSDDV YRNHVAGQXL HGGGSKFNSG NRWFDKTLQF DATA SEQUENCE IVAEDGSCGX VYEHAAAEGP PIVALVDHVX EYTKKPELVR SPXVPLPXPK DATA SEQUENCE KLRFNITPEI KNDIEKAKQN LSIXIQDLDI XXLTFHHFGK DFPKSEKLSP DATA SEQUENCE DAFIQVALQL AYYRIYGQAC ATYESASLRX FHLGRTDTIR SASIDSLAFV DATA SEQUENCE KGXGDSTVPE QQKVELLRKA VQAHRAYTDR AIRGEAFDRH LLGLKLQAIE DATA SEQUENCE DLVSXPDIFX DTSYAIAXHF NLSTSQVPAK TDCVXFFGPV VPDGYGICYN DATA SEQUENCE PXEAHINFSV SAYNSCAETN AARXAHYLEK ALLDXRTLLQ NHPRAK 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.601 177.584 0.028 0.000 1.274 30 A CA 0.000 52.043 52.037 0.010 0.000 0.836 30 A CB 0.000 19.017 19.000 0.028 0.000 0.831 31 H N 0.817 119.878 119.070 -0.015 0.000 2.321 31 H HA -0.067 4.492 4.556 0.004 0.000 0.300 31 H C 2.012 177.338 175.328 -0.004 0.000 1.087 31 H CA 2.565 58.613 56.048 0.000 0.000 1.319 31 H CB 0.130 29.892 29.762 0.001 0.000 1.379 31 H HN 0.368 nan 8.280 nan 0.000 0.501 32 Q N 0.399 120.087 119.800 -0.186 0.000 2.124 32 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 32 Q C 1.760 177.572 176.000 -0.313 0.000 0.977 32 Q CA 1.376 57.047 55.803 -0.219 0.000 0.850 32 Q CB -0.175 28.551 28.738 -0.020 0.000 0.901 32 Q HN 0.680 nan 8.270 nan 0.000 0.429 33 D N 0.402 120.664 120.400 -0.230 0.000 2.263 33 D HA -0.091 4.552 4.640 0.005 0.000 0.208 33 D C 1.377 177.579 176.300 -0.162 0.000 0.971 33 D CA 1.108 54.980 54.000 -0.212 0.000 0.867 33 D CB 0.121 40.847 40.800 -0.123 0.000 0.929 33 D HN 0.229 nan 8.370 nan 0.000 0.492 34 A N 0.174 122.907 122.820 -0.144 0.000 2.218 34 A HA 0.127 4.450 4.320 0.005 0.000 0.209 34 A C 1.151 178.681 177.584 -0.090 0.000 1.168 34 A CA -0.117 51.867 52.037 -0.088 0.000 0.804 34 A CB -0.061 18.915 19.000 -0.039 0.000 0.834 34 A HN 0.110 nan 8.150 nan 0.000 0.482 35 L N 1.845 122.979 121.223 -0.147 0.000 2.397 35 L HA 0.247 4.590 4.340 0.005 0.000 0.271 35 L C -1.890 174.989 176.870 0.015 0.000 1.148 35 L CA -1.877 52.915 54.840 -0.080 0.000 0.825 35 L CB 0.573 42.582 42.059 -0.084 0.000 1.117 35 L HN 0.152 nan 8.230 nan 0.000 0.456 36 P HA 0.168 nan 4.420 nan 0.000 0.272 36 P C -0.898 176.595 177.300 0.321 0.000 1.223 36 P CA -0.588 62.627 63.100 0.191 0.000 0.784 36 P CB 0.849 32.695 31.700 0.243 0.000 0.923 37 R N 0.993 121.638 120.500 0.242 0.000 2.500 37 R HA 0.358 4.701 4.340 0.005 0.000 0.275 37 R C -0.140 176.216 176.300 0.092 0.000 1.051 37 R CA -1.192 55.029 56.100 0.201 0.000 1.088 37 R CB -0.618 29.756 30.300 0.124 0.000 1.063 37 R HN 0.436 nan 8.270 nan 0.000 0.511 38 L N 5.318 126.514 121.223 -0.045 0.000 2.559 38 L HA 0.151 4.494 4.340 0.005 0.000 0.274 38 L C -1.922 174.839 176.870 -0.182 0.000 1.205 38 L CA -0.450 54.141 54.840 -0.415 0.000 0.907 38 L CB 0.162 42.022 42.059 -0.331 0.000 1.153 38 L HN 0.565 nan 8.230 nan 0.000 0.490 39 P HA 0.214 nan 4.420 nan 0.000 0.280 39 P C -1.419 175.898 177.300 0.028 0.000 1.272 39 P CA -0.482 62.549 63.100 -0.114 0.000 0.819 39 P CB 1.469 33.066 31.700 -0.173 0.000 1.122 40 V N 2.345 122.177 119.914 -0.136 0.000 2.334 40 V HA 0.281 4.404 4.120 0.005 0.000 0.281 40 V C -2.046 173.850 176.094 -0.330 0.000 1.016 40 V CA -1.726 60.353 62.300 -0.369 0.000 0.832 40 V CB 0.767 32.270 31.823 -0.533 0.000 0.999 40 V HN 0.563 nan 8.190 nan 0.000 0.439 41 P HA 0.286 nan 4.420 nan 0.000 0.272 41 P C -2.693 174.539 177.300 -0.114 0.000 1.240 41 P CA -1.353 61.639 63.100 -0.181 0.000 0.791 41 P CB -0.124 31.565 31.700 -0.019 0.000 0.978 42 P HA 0.025 nan 4.420 nan 0.000 0.271 42 P C 0.708 178.131 177.300 0.205 0.000 1.218 42 P CA -0.242 62.903 63.100 0.076 0.000 0.780 42 P CB 0.363 32.093 31.700 0.049 0.000 0.901 43 L N 3.304 124.623 121.223 0.162 0.000 1.994 43 L HA -0.227 4.116 4.340 0.005 0.000 0.208 43 L C 2.146 179.058 176.870 0.069 0.000 1.071 43 L CA 2.037 56.958 54.840 0.136 0.000 0.745 43 L CB -1.231 40.836 42.059 0.013 0.000 0.892 43 L HN 0.373 nan 8.230 nan 0.000 0.431 44 Q N -1.008 118.805 119.800 0.023 0.000 2.084 44 Q HA -0.293 4.050 4.340 0.005 0.000 0.202 44 Q C 2.228 178.217 176.000 -0.018 0.000 0.978 44 Q CA 1.935 57.733 55.803 -0.009 0.000 0.844 44 Q CB -0.275 28.445 28.738 -0.029 0.000 0.898 44 Q HN 0.695 nan 8.270 nan 0.000 0.426 45 Q N 0.292 120.094 119.800 0.003 0.000 2.030 45 Q HA -0.192 4.151 4.340 0.005 0.000 0.204 45 Q C 2.047 178.064 176.000 0.028 0.000 0.986 45 Q CA 1.855 57.633 55.803 -0.042 0.000 0.843 45 Q CB -0.012 28.754 28.738 0.047 0.000 0.904 45 Q HN 0.198 nan 8.270 nan 0.000 0.420 46 S N 0.625 116.448 115.700 0.206 0.000 2.368 46 S HA -0.084 4.389 4.470 0.005 0.000 0.225 46 S C 1.891 176.534 174.600 0.072 0.000 1.030 46 S CA 1.092 59.477 58.200 0.309 0.000 0.999 46 S CB -0.206 63.246 63.200 0.421 0.000 0.844 46 S HN 0.369 nan 8.310 nan 0.000 0.459 47 L N 0.973 122.201 121.223 0.009 0.000 2.141 47 L HA -0.138 4.205 4.340 0.005 0.000 0.209 47 L C 2.280 179.133 176.870 -0.027 0.000 1.094 47 L CA 1.299 56.131 54.840 -0.014 0.000 0.763 47 L CB -0.525 41.539 42.059 0.008 0.000 0.908 47 L HN 0.294 nan 8.230 nan 0.000 0.437 48 D N -0.790 119.567 120.400 -0.072 0.000 2.117 48 D HA -0.220 4.423 4.640 0.005 0.000 0.198 48 D C 2.053 178.303 176.300 -0.082 0.000 0.982 48 D CA 1.253 55.187 54.000 -0.111 0.000 0.828 48 D CB 0.029 40.700 40.800 -0.214 0.000 0.967 48 D HN 0.166 nan 8.370 nan 0.000 0.464 49 Y N -0.691 119.589 120.300 -0.033 0.000 2.293 49 Y HA -0.113 4.440 4.550 0.005 0.000 0.291 49 Y C 1.981 177.768 175.900 -0.187 0.000 1.137 49 Y CA 0.878 58.967 58.100 -0.020 0.000 1.202 49 Y CB -0.952 37.579 38.460 0.119 0.000 0.990 49 Y HN 0.164 nan 8.280 nan 0.000 0.537 50 Y N 0.110 120.047 120.300 -0.605 0.000 2.145 50 Y HA -0.214 4.339 4.550 0.005 0.000 0.286 50 Y C 2.050 177.839 175.900 -0.184 0.000 1.145 50 Y CA 1.357 58.928 58.100 -0.882 0.000 1.148 50 Y CB -0.807 37.144 38.460 -0.849 0.000 0.981 50 Y HN 0.046 nan 8.280 nan 0.000 0.507 51 L N 0.132 121.219 121.223 -0.227 0.000 2.079 51 L HA -0.257 4.086 4.340 0.005 0.000 0.210 51 L C 2.475 179.493 176.870 0.247 0.000 1.081 51 L CA 1.783 56.557 54.840 -0.110 0.000 0.752 51 L CB -0.495 41.544 42.059 -0.033 0.000 0.896 51 L HN 0.173 nan 8.230 nan 0.000 0.433 52 K N -0.221 120.292 120.400 0.189 0.000 2.097 52 K HA -0.093 4.230 4.320 0.005 0.000 0.205 52 K C 2.161 178.897 176.600 0.227 0.000 1.050 52 K CA 1.226 57.643 56.287 0.215 0.000 0.938 52 K CB -0.181 32.448 32.500 0.214 0.000 0.718 52 K HN 0.271 nan 8.250 nan 0.000 0.442 53 A N 0.947 123.927 122.820 0.267 0.000 2.066 53 A HA -0.049 4.274 4.320 0.005 0.000 0.218 53 A C 1.944 179.673 177.584 0.241 0.000 1.157 53 A CA 0.972 53.216 52.037 0.345 0.000 0.670 53 A CB -0.351 19.016 19.000 0.612 0.000 0.804 53 A HN 0.148 nan 8.150 nan 0.000 0.453 54 L N -1.254 120.056 121.223 0.145 0.000 2.270 54 L HA -0.132 4.211 4.340 0.005 0.000 0.210 54 L C 2.699 179.700 176.870 0.220 0.000 1.104 54 L CA 1.126 56.043 54.840 0.129 0.000 0.804 54 L CB -0.431 41.605 42.059 -0.038 0.000 0.937 54 L HN 0.558 nan 8.230 nan 0.000 0.450 55 Q N 0.904 120.827 119.800 0.205 0.000 2.096 55 Q HA -0.211 4.132 4.340 0.005 0.000 0.208 55 Q C -0.680 175.329 176.000 0.014 0.000 0.993 55 Q CA 2.224 58.017 55.803 -0.018 0.000 0.862 55 Q CB -0.593 28.031 28.738 -0.190 0.000 0.915 55 Q HN 0.341 nan 8.270 nan 0.000 0.416 56 P HA -0.046 nan 4.420 nan 0.000 0.236 56 P C 0.823 178.184 177.300 0.102 0.000 1.177 56 P CA 0.980 64.125 63.100 0.076 0.000 0.773 56 P CB -0.084 31.672 31.700 0.093 0.000 0.878 57 I N -3.211 117.426 120.570 0.112 0.000 4.154 57 I HA 0.234 4.407 4.170 0.005 0.000 0.334 57 I C 0.359 176.534 176.117 0.097 0.000 1.371 57 I CA -0.596 60.769 61.300 0.108 0.000 1.110 57 I CB 0.754 38.819 38.000 0.107 0.000 1.085 57 I HN -0.304 nan 8.210 nan 0.000 0.398 58 V N -1.082 118.899 119.914 0.111 0.000 3.102 58 V HA 0.727 4.850 4.120 0.005 0.000 0.312 58 V C 0.369 176.529 176.094 0.111 0.000 1.135 58 V CA -0.316 62.050 62.300 0.109 0.000 1.022 58 V CB 1.424 33.326 31.823 0.131 0.000 1.056 58 V HN 0.304 nan 8.190 nan 0.000 0.436 59 S N 0.605 116.362 115.700 0.096 0.000 2.600 59 S HA 0.275 4.748 4.470 0.005 0.000 0.265 59 S C 0.773 175.446 174.600 0.123 0.000 1.325 59 S CA 0.449 58.701 58.200 0.085 0.000 1.002 59 S CB 0.619 63.857 63.200 0.063 0.000 0.921 59 S HN 0.868 nan 8.310 nan 0.000 0.554 60 E N 0.844 121.099 120.200 0.091 0.000 2.085 60 E HA -0.187 4.166 4.350 0.005 0.000 0.194 60 E C 1.833 178.533 176.600 0.166 0.000 0.994 60 E CA 1.659 58.124 56.400 0.109 0.000 0.801 60 E CB -0.195 29.536 29.700 0.052 0.000 0.743 60 E HN 0.732 nan 8.360 nan 0.000 0.453 61 E N 1.049 121.319 120.200 0.117 0.000 2.077 61 E HA -0.169 4.184 4.350 0.005 0.000 0.193 61 E C 1.840 178.518 176.600 0.131 0.000 0.989 61 E CA 1.094 57.560 56.400 0.109 0.000 0.800 61 E CB -0.113 29.626 29.700 0.064 0.000 0.746 61 E HN 0.312 nan 8.360 nan 0.000 0.452 62 E N -0.630 119.641 120.200 0.119 0.000 2.106 62 E HA -0.178 4.175 4.350 0.005 0.000 0.192 62 E C 1.796 178.479 176.600 0.139 0.000 0.984 62 E CA 0.812 57.273 56.400 0.103 0.000 0.806 62 E CB -0.261 29.483 29.700 0.074 0.000 0.750 62 E HN 0.331 nan 8.360 nan 0.000 0.458 63 W N 1.466 122.774 121.300 0.014 0.000 2.358 63 W HA -0.166 4.497 4.660 0.005 0.000 0.303 63 W C 2.416 178.934 176.519 -0.001 0.000 1.208 63 W CA 2.007 59.345 57.345 -0.011 0.000 1.274 63 W CB -0.187 29.260 29.460 -0.023 0.000 1.138 63 W HN 0.025 nan 8.180 nan 0.000 0.515 64 A N -0.884 122.116 122.820 0.299 0.000 1.933 64 A HA -0.298 4.025 4.320 0.005 0.000 0.218 64 A C 2.065 179.635 177.584 -0.023 0.000 1.175 64 A CA 1.943 54.079 52.037 0.165 0.000 0.628 64 A CB -1.449 17.671 19.000 0.200 0.000 0.814 64 A HN 0.602 nan 8.150 nan 0.000 0.444 65 H N -0.189 118.845 119.070 -0.061 0.000 2.357 65 H HA -0.088 4.471 4.556 0.005 0.000 0.301 65 H C 1.967 177.197 175.328 -0.162 0.000 1.082 65 H CA 1.995 57.992 56.048 -0.085 0.000 1.342 65 H CB -0.148 29.585 29.762 -0.049 0.000 1.389 65 H HN 0.422 nan 8.280 nan 0.000 0.511 66 T N 0.884 115.359 114.554 -0.132 0.000 2.788 66 T HA -0.130 4.223 4.350 0.005 0.000 0.268 66 T C 1.993 176.441 174.700 -0.421 0.000 1.044 66 T CA 1.598 63.546 62.100 -0.253 0.000 1.139 66 T CB -0.057 68.634 68.868 -0.294 0.000 0.867 66 T HN 0.185 nan 8.240 nan 0.000 0.454 67 K N 1.542 121.578 120.400 -0.607 0.000 2.063 67 K HA -0.085 4.238 4.320 0.005 0.000 0.208 67 K C 2.295 178.693 176.600 -0.338 0.000 1.048 67 K CA 1.500 57.423 56.287 -0.606 0.000 0.928 67 K CB -0.299 31.755 32.500 -0.743 0.000 0.713 67 K HN 0.402 nan 8.250 nan 0.000 0.442 68 Q N -0.206 119.412 119.800 -0.303 0.000 2.119 68 Q HA -0.062 4.281 4.340 0.005 0.000 0.201 68 Q C 2.141 177.997 176.000 -0.240 0.000 0.972 68 Q CA 1.409 57.065 55.803 -0.245 0.000 0.847 68 Q CB -0.094 28.485 28.738 -0.264 0.000 0.903 68 Q HN 0.305 nan 8.270 nan 0.000 0.433 69 L N -0.107 120.937 121.223 -0.299 0.000 2.056 69 L HA -0.165 4.178 4.340 0.005 0.000 0.207 69 L C 2.357 179.137 176.870 -0.149 0.000 1.078 69 L CA 0.704 55.405 54.840 -0.230 0.000 0.749 69 L CB -0.468 41.445 42.059 -0.244 0.000 0.901 69 L HN 0.088 nan 8.230 nan 0.000 0.433 70 V N -0.145 119.670 119.914 -0.165 0.000 2.295 70 V HA -0.290 3.833 4.120 0.005 0.000 0.246 70 V C 2.158 178.231 176.094 -0.036 0.000 1.049 70 V CA 1.904 64.154 62.300 -0.084 0.000 1.024 70 V CB -0.497 31.251 31.823 -0.125 0.000 0.648 70 V HN 0.435 nan 8.190 nan 0.000 0.447 71 D N -0.359 119.989 120.400 -0.088 0.000 2.123 71 D HA -0.201 4.442 4.640 0.005 0.000 0.196 71 D C 2.195 178.465 176.300 -0.050 0.000 0.992 71 D CA 1.614 55.573 54.000 -0.069 0.000 0.833 71 D CB -0.105 40.646 40.800 -0.082 0.000 0.954 71 D HN 0.497 nan 8.370 nan 0.000 0.455 72 E N -0.049 120.123 120.200 -0.047 0.000 2.072 72 E HA -0.123 4.230 4.350 0.005 0.000 0.190 72 E C 1.841 178.445 176.600 0.007 0.000 0.982 72 E CA 0.438 56.819 56.400 -0.031 0.000 0.803 72 E CB -0.500 29.175 29.700 -0.041 0.000 0.755 72 E HN 0.193 nan 8.360 nan 0.000 0.453 73 F N 1.834 121.700 119.950 -0.141 0.000 2.134 73 F HA -0.148 4.382 4.527 0.005 0.000 0.299 73 F C 2.064 177.792 175.800 -0.120 0.000 1.097 73 F CA 2.138 60.049 58.000 -0.149 0.000 1.264 73 F CB -0.255 38.616 39.000 -0.215 0.000 1.001 73 F HN 0.221 nan 8.300 nan 0.000 0.479 74 Q N -0.608 119.114 119.800 -0.130 0.000 2.360 74 Q HA 0.090 4.433 4.340 0.005 0.000 0.202 74 Q C 0.803 176.710 176.000 -0.156 0.000 0.915 74 Q CA 0.295 55.973 55.803 -0.207 0.000 0.943 74 Q CB -0.586 28.096 28.738 -0.094 0.000 1.064 74 Q HN 0.213 nan 8.270 nan 0.000 0.511 75 T N 1.358 115.837 114.554 -0.125 0.000 2.937 75 T HA -0.016 4.337 4.350 0.005 0.000 0.316 75 T C -0.020 174.620 174.700 -0.101 0.000 1.079 75 T CA 0.198 62.242 62.100 -0.094 0.000 1.131 75 T CB 0.887 69.711 68.868 -0.073 0.000 1.000 75 T HN 0.427 nan 8.240 nan 0.000 0.549 76 S N 2.651 118.305 115.700 -0.077 0.000 2.544 76 S HA 0.355 4.828 4.470 0.005 0.000 0.290 76 S C 1.491 176.050 174.600 -0.068 0.000 1.276 76 S CA 0.739 58.898 58.200 -0.070 0.000 1.075 76 S CB -0.664 62.505 63.200 -0.052 0.000 0.849 76 S HN 1.516 nan 8.310 nan 0.000 0.494 77 G N 3.235 111.992 108.800 -0.072 0.000 2.148 77 G HA2 -0.177 3.786 3.960 0.005 0.000 0.254 77 G HA3 -0.177 3.786 3.960 0.005 0.000 0.254 77 G C 0.531 175.387 174.900 -0.073 0.000 0.981 77 G CA 0.260 45.322 45.100 -0.064 0.000 0.670 77 G HN 1.218 nan 8.290 nan 0.000 0.528 78 G N -1.407 107.332 108.800 -0.102 0.000 2.583 78 G HA2 0.590 4.553 3.960 0.005 0.000 0.280 78 G HA3 0.590 4.553 3.960 0.005 0.000 0.280 78 G C 1.227 176.038 174.900 -0.149 0.000 1.376 78 G CA 0.404 45.434 45.100 -0.116 0.000 1.043 78 G HN 0.650 nan 8.290 nan 0.000 0.538 79 V N 0.902 120.723 119.914 -0.155 0.000 2.261 79 V HA -0.076 4.047 4.120 0.005 0.000 0.246 79 V C 3.130 179.020 176.094 -0.339 0.000 1.047 79 V CA 2.489 64.701 62.300 -0.147 0.000 1.015 79 V CB -1.184 30.633 31.823 -0.010 0.000 0.642 79 V HN 0.804 nan 8.190 nan 0.000 0.446 80 G N -0.539 107.773 108.800 -0.814 0.000 2.440 80 G HA2 -0.244 3.719 3.960 0.005 0.000 0.218 80 G HA3 -0.244 3.719 3.960 0.005 0.000 0.218 80 G C 1.467 176.042 174.900 -0.542 0.000 1.154 80 G CA 0.915 45.244 45.100 -1.284 0.000 0.767 80 G HN 0.574 nan 8.290 nan 0.000 0.552 81 E N -0.178 119.802 120.200 -0.367 0.000 2.110 81 E HA -0.132 4.221 4.350 0.005 0.000 0.193 81 E C 2.526 179.043 176.600 -0.139 0.000 0.988 81 E CA 0.648 56.926 56.400 -0.204 0.000 0.804 81 E CB -0.108 29.500 29.700 -0.153 0.000 0.745 81 E HN 0.396 nan 8.360 nan 0.000 0.458 82 R N 0.856 121.277 120.500 -0.132 0.000 2.075 82 R HA -0.096 4.247 4.340 0.005 0.000 0.232 82 R C 2.381 178.652 176.300 -0.049 0.000 1.126 82 R CA 0.806 56.861 56.100 -0.074 0.000 0.963 82 R CB -0.071 30.195 30.300 -0.057 0.000 0.858 82 R HN 0.132 nan 8.270 nan 0.000 0.435 83 L N 0.319 121.509 121.223 -0.056 0.000 2.056 83 L HA -0.166 4.177 4.340 0.005 0.000 0.207 83 L C 2.667 179.541 176.870 0.006 0.000 1.078 83 L CA 1.230 56.075 54.840 0.009 0.000 0.749 83 L CB -0.476 41.623 42.059 0.068 0.000 0.901 83 L HN 0.263 nan 8.230 nan 0.000 0.433 84 Q N 0.923 120.703 119.800 -0.034 0.000 2.084 84 Q HA -0.256 4.087 4.340 0.005 0.000 0.202 84 Q C 2.097 178.071 176.000 -0.043 0.000 0.978 84 Q CA 1.800 57.594 55.803 -0.015 0.000 0.844 84 Q CB -0.067 28.655 28.738 -0.026 0.000 0.898 84 Q HN 0.092 nan 8.270 nan 0.000 0.426 85 K N -0.578 119.794 120.400 -0.047 0.000 2.097 85 K HA -0.043 4.280 4.320 0.005 0.000 0.206 85 K C 1.833 178.410 176.600 -0.039 0.000 1.049 85 K CA 1.540 57.799 56.287 -0.046 0.000 0.933 85 K CB -0.893 31.583 32.500 -0.040 0.000 0.717 85 K HN 0.385 nan 8.250 nan 0.000 0.442 86 G N 0.313 109.102 108.800 -0.019 0.000 2.402 86 G HA2 -0.196 3.767 3.960 0.005 0.000 0.216 86 G HA3 -0.196 3.767 3.960 0.005 0.000 0.216 86 G C 1.454 176.346 174.900 -0.014 0.000 1.162 86 G CA 0.721 45.824 45.100 0.005 0.000 0.777 86 G HN 0.257 nan 8.290 nan 0.000 0.539 87 L N 0.035 121.228 121.223 -0.050 0.000 2.056 87 L HA -0.030 4.313 4.340 0.005 0.000 0.207 87 L C 2.914 179.634 176.870 -0.251 0.000 1.078 87 L CA 1.149 55.885 54.840 -0.174 0.000 0.749 87 L CB -0.389 41.492 42.059 -0.297 0.000 0.901 87 L HN 0.326 nan 8.230 nan 0.000 0.433 88 E N -0.240 119.848 120.200 -0.186 0.000 2.110 88 E HA -0.207 4.146 4.350 0.005 0.000 0.193 88 E C 2.302 178.841 176.600 -0.102 0.000 0.988 88 E CA 0.815 57.119 56.400 -0.160 0.000 0.804 88 E CB -0.019 29.613 29.700 -0.113 0.000 0.745 88 E HN 0.398 nan 8.360 nan 0.000 0.458 89 R N 0.552 121.009 120.500 -0.072 0.000 2.092 89 R HA -0.077 4.266 4.340 0.005 0.000 0.231 89 R C 2.449 178.724 176.300 -0.042 0.000 1.119 89 R CA 0.931 57.005 56.100 -0.044 0.000 0.970 89 R CB -0.221 30.063 30.300 -0.026 0.000 0.864 89 R HN 0.067 nan 8.270 nan 0.000 0.440 90 R N 0.638 121.104 120.500 -0.058 0.000 2.081 90 R HA -0.107 4.236 4.340 0.005 0.000 0.235 90 R C 2.074 178.368 176.300 -0.011 0.000 1.131 90 R CA 1.515 57.581 56.100 -0.055 0.000 0.960 90 R CB -0.176 30.068 30.300 -0.095 0.000 0.856 90 R HN 0.199 nan 8.270 nan 0.000 0.436 91 A N 0.858 123.669 122.820 -0.015 0.000 2.015 91 A HA -0.119 4.204 4.320 0.005 0.000 0.219 91 A C 1.834 179.439 177.584 0.035 0.000 1.163 91 A CA 1.223 53.299 52.037 0.064 0.000 0.646 91 A CB -0.176 18.832 19.000 0.013 0.000 0.806 91 A HN 0.300 nan 8.150 nan 0.000 0.448 92 K N 0.091 120.490 120.400 -0.000 0.000 2.228 92 K HA -0.049 4.274 4.320 0.005 0.000 0.202 92 K C 0.828 177.430 176.600 0.004 0.000 1.051 92 K CA 1.030 57.318 56.287 0.001 0.000 0.960 92 K CB -0.001 32.493 32.500 -0.011 0.000 0.743 92 K HN 0.743 nan 8.250 nan 0.000 0.458 96 N N 0.719 119.428 118.700 0.015 0.000 2.519 96 N HA 0.033 4.776 4.740 0.005 0.000 0.291 96 N C -0.037 175.412 175.510 -0.102 0.000 1.107 96 N CA -0.387 52.623 53.050 -0.067 0.000 0.904 96 N CB 0.886 39.281 38.487 -0.153 0.000 1.500 96 N HN 0.227 nan 8.380 nan 0.000 0.510 97 W N 4.054 125.291 121.300 -0.105 0.000 2.421 97 W HA -0.064 4.599 4.660 0.005 0.000 0.270 97 W C 0.434 176.842 176.519 -0.186 0.000 1.233 97 W CA 0.309 57.548 57.345 -0.178 0.000 1.226 97 W CB -0.159 29.218 29.460 -0.139 0.000 1.121 97 W HN 0.435 nan 8.180 nan 0.000 0.579 98 L N 1.517 122.256 121.223 -0.807 0.000 2.357 98 L HA 0.132 4.475 4.340 0.005 0.000 0.211 98 L C 2.623 179.388 176.870 -0.175 0.000 1.075 98 L CA 1.497 55.925 54.840 -0.685 0.000 0.830 98 L CB -0.673 40.601 42.059 -1.308 0.000 0.996 98 L HN -0.195 nan 8.230 nan 0.000 0.467 99 S N 0.248 115.837 115.700 -0.186 0.000 2.414 99 S HA -0.377 4.096 4.470 0.005 0.000 0.238 99 S C 1.856 176.512 174.600 0.094 0.000 1.055 99 S CA 2.312 60.498 58.200 -0.024 0.000 1.174 99 S CB -0.464 62.692 63.200 -0.073 0.000 1.087 99 S HN 0.665 nan 8.310 nan 0.000 0.428 100 E N -0.651 119.571 120.200 0.037 0.000 2.051 100 E HA -0.186 4.167 4.350 0.005 0.000 0.192 100 E C 1.953 178.692 176.600 0.232 0.000 0.991 100 E CA 1.262 57.713 56.400 0.086 0.000 0.799 100 E CB -0.162 29.541 29.700 0.006 0.000 0.748 100 E HN 0.583 nan 8.360 nan 0.000 0.449 101 W N 0.734 122.088 121.300 0.089 0.000 2.338 101 W HA -0.194 4.470 4.660 0.006 0.000 0.304 101 W C 2.219 178.808 176.519 0.118 0.000 1.212 101 W CA 0.556 57.963 57.345 0.103 0.000 1.264 101 W CB -1.368 28.181 29.460 0.150 0.000 1.142 101 W HN 0.399 nan 8.180 nan 0.000 0.512 102 W N 0.412 121.828 121.300 0.194 0.000 2.379 102 W HA -0.214 4.448 4.660 0.005 0.000 0.307 102 W C 2.135 178.701 176.519 0.080 0.000 1.200 102 W CA 1.228 58.616 57.345 0.073 0.000 1.297 102 W CB -0.722 28.751 29.460 0.022 0.000 1.140 102 W HN -0.188 nan 8.180 nan 0.000 0.507 103 L N 2.172 123.473 121.223 0.131 0.000 2.042 103 L HA -0.233 4.110 4.340 0.005 0.000 0.210 103 L C 2.585 179.461 176.870 0.009 0.000 1.076 103 L CA 2.586 57.484 54.840 0.096 0.000 0.749 103 L CB -1.132 41.012 42.059 0.141 0.000 0.893 103 L HN -0.092 nan 8.230 nan 0.000 0.432 104 K N -1.556 118.859 120.400 0.025 0.000 2.001 104 K HA -0.142 4.181 4.320 0.005 0.000 0.208 104 K C 1.871 178.412 176.600 -0.098 0.000 1.048 104 K CA 1.918 58.209 56.287 0.007 0.000 0.932 104 K CB -0.229 32.318 32.500 0.077 0.000 0.715 104 K HN 0.398 nan 8.250 nan 0.000 0.437 105 T N 0.584 115.038 114.554 -0.166 0.000 2.777 105 T HA -0.053 4.300 4.350 0.005 0.000 0.266 105 T C 1.841 176.237 174.700 -0.506 0.000 1.040 105 T CA 1.272 63.212 62.100 -0.267 0.000 1.141 105 T CB -0.157 68.580 68.868 -0.217 0.000 0.868 105 T HN 0.391 nan 8.240 nan 0.000 0.444 106 A N -0.470 121.802 122.820 -0.914 0.000 1.970 106 A HA 0.163 4.486 4.320 0.005 0.000 0.216 106 A C 1.633 178.441 177.584 -1.293 0.000 1.170 106 A CA 0.868 52.042 52.037 -1.437 0.000 0.645 106 A CB -0.305 17.163 19.000 -2.554 0.000 0.816 106 A HN 0.618 nan 8.150 nan 0.000 0.447 107 Y N -1.665 118.421 120.300 -0.357 0.000 2.921 107 Y HA 0.284 4.837 4.550 0.005 0.000 0.246 107 Y C 1.949 177.834 175.900 -0.025 0.000 1.030 107 Y CA -0.203 57.814 58.100 -0.138 0.000 1.338 107 Y CB -0.103 38.284 38.460 -0.123 0.000 1.493 107 Y HN -0.008 nan 8.280 nan 0.000 0.452 108 L N 0.469 121.761 121.223 0.115 0.000 2.127 108 L HA -0.227 4.116 4.340 0.005 0.000 0.211 108 L C 1.539 178.430 176.870 0.034 0.000 1.089 108 L CA 1.679 56.559 54.840 0.068 0.000 0.757 108 L CB -0.465 41.624 42.059 0.050 0.000 0.899 108 L HN 0.408 nan 8.230 nan 0.000 0.434 109 Q N -1.131 118.677 119.800 0.014 0.000 2.319 109 Q HA 0.051 4.394 4.340 0.005 0.000 0.202 109 Q C 0.039 176.070 176.000 0.051 0.000 0.896 109 Q CA -0.287 55.521 55.803 0.008 0.000 0.942 109 Q CB 0.421 29.148 28.738 -0.019 0.000 1.083 109 Q HN 0.184 nan 8.270 nan 0.000 0.510 110 F N 1.816 121.685 119.950 -0.134 0.000 2.471 110 F HA 0.104 4.634 4.527 0.005 0.000 0.365 110 F C 0.665 176.381 175.800 -0.140 0.000 1.095 110 F CA -0.349 57.560 58.000 -0.151 0.000 1.174 110 F CB 0.544 39.438 39.000 -0.176 0.000 1.105 110 F HN -0.150 nan 8.300 nan 0.000 0.535 111 R N 2.974 123.230 120.500 -0.406 0.000 2.334 111 R HA 0.119 4.462 4.340 0.005 0.000 0.216 111 R C 0.404 176.096 176.300 -1.013 0.000 0.905 111 R CA 0.059 55.828 56.100 -0.551 0.000 1.064 111 R CB -0.280 29.842 30.300 -0.297 0.000 1.046 111 R HN 0.601 nan 8.270 nan 0.000 0.508 112 Q N 1.139 120.228 119.800 -1.184 0.000 2.443 112 Q HA 0.249 4.592 4.340 0.005 0.000 0.232 112 Q C -2.157 173.505 176.000 -0.564 0.000 1.026 112 Q CA -2.058 53.204 55.803 -0.902 0.000 0.924 112 Q CB -0.077 28.085 28.738 -0.959 0.000 1.256 112 Q HN -0.065 nan 8.270 nan 0.000 0.519 113 P HA -0.101 nan 4.420 nan 0.000 0.266 113 P C 0.851 178.118 177.300 -0.055 0.000 1.193 113 P CA 0.234 63.277 63.100 -0.094 0.000 0.770 113 P CB 0.438 32.124 31.700 -0.024 0.000 0.836 114 V N 0.967 120.827 119.914 -0.089 0.000 2.719 114 V HA -0.039 4.084 4.120 0.005 0.000 0.252 114 V C 0.811 176.833 176.094 -0.120 0.000 1.065 114 V CA 0.834 63.122 62.300 -0.021 0.000 1.086 114 V CB -0.779 31.058 31.823 0.023 0.000 0.700 114 V HN 0.137 nan 8.190 nan 0.000 0.467 115 V N 2.033 121.754 119.914 -0.323 0.000 2.585 115 V HA 0.208 4.331 4.120 0.005 0.000 0.296 115 V C 1.393 177.193 176.094 -0.490 0.000 1.035 115 V CA 1.006 63.001 62.300 -0.508 0.000 1.084 115 V CB 0.201 31.546 31.823 -0.797 0.000 0.953 115 V HN 0.622 nan 8.190 nan 0.000 0.483 116 I N 1.388 121.764 120.570 -0.323 0.000 4.407 116 I HA -0.441 3.732 4.170 0.005 0.000 0.066 116 I C 1.472 177.512 176.117 -0.129 0.000 0.591 116 I CA 2.057 63.189 61.300 -0.281 0.000 1.050 116 I CB -1.266 36.403 38.000 -0.552 0.000 0.939 116 I HN 0.670 nan 8.210 nan 0.000 0.169 117 Y N -0.179 120.199 120.300 0.130 0.000 2.516 117 Y HA -0.029 4.524 4.550 0.005 0.000 0.291 117 Y C 2.410 178.446 175.900 0.227 0.000 1.131 117 Y CA 1.062 59.287 58.100 0.208 0.000 1.281 117 Y CB 0.033 38.610 38.460 0.195 0.000 1.013 117 Y HN 0.370 nan 8.280 nan 0.000 0.554 118 S N -1.601 114.252 115.700 0.255 0.000 3.448 118 S HA 0.113 4.586 4.470 0.005 0.000 0.254 118 S C 0.509 175.179 174.600 0.116 0.000 1.102 118 S CA -0.259 58.074 58.200 0.221 0.000 0.797 118 S CB -0.374 63.014 63.200 0.313 0.000 0.891 118 S HN 0.056 nan 8.310 nan 0.000 0.474 119 S N 4.286 120.001 115.700 0.025 0.000 2.430 119 S HA 0.438 4.911 4.470 0.005 0.000 0.282 119 S C -2.668 171.823 174.600 -0.182 0.000 1.186 119 S CA -0.658 57.466 58.200 -0.126 0.000 1.060 119 S CB 1.002 64.172 63.200 -0.049 0.000 0.966 119 S HN 0.401 nan 8.310 nan 0.000 0.501 120 P HA 0.353 nan 4.420 nan 0.000 0.277 120 P C 0.132 177.241 177.300 -0.319 0.000 1.240 120 P CA -0.298 62.645 63.100 -0.261 0.000 0.798 120 P CB 0.660 32.205 31.700 -0.258 0.000 0.979 121 G N 0.355 108.921 108.800 -0.390 0.000 2.441 121 G HA2 0.607 4.570 3.960 0.005 0.000 0.334 121 G HA3 0.607 4.570 3.960 0.005 0.000 0.334 121 G C -1.429 172.820 174.900 -1.084 0.000 1.161 121 G CA -0.606 44.172 45.100 -0.536 0.000 0.935 121 G HN 0.363 nan 8.290 nan 0.000 0.488 122 V N 1.112 120.688 119.914 -0.564 0.000 2.760 122 V HA 0.429 4.552 4.120 0.005 0.000 0.309 122 V C -0.496 175.616 176.094 0.031 0.000 1.077 122 V CA -0.563 61.528 62.300 -0.348 0.000 0.910 122 V CB 1.899 33.645 31.823 -0.129 0.000 1.008 122 V HN 0.650 nan 8.190 nan 0.000 0.424 123 I N 5.104 125.806 120.570 0.220 0.000 2.339 123 I HA 0.460 4.633 4.170 0.005 0.000 0.290 123 I C -0.416 175.795 176.117 0.156 0.000 0.994 123 I CA -0.321 61.129 61.300 0.250 0.000 1.191 123 I CB 1.521 39.691 38.000 0.284 0.000 1.343 123 I HN 0.381 nan 8.210 nan 0.000 0.458 124 L N 7.083 128.388 121.223 0.136 0.000 2.400 124 L HA 0.526 4.869 4.340 0.005 0.000 0.264 124 L C -2.231 174.694 176.870 0.092 0.000 1.061 124 L CA -1.959 52.954 54.840 0.121 0.000 0.799 124 L CB 0.590 42.744 42.059 0.158 0.000 1.240 124 L HN 0.278 nan 8.230 nan 0.000 0.461 125 P HA -0.003 nan 4.420 nan 0.000 0.265 125 P C -0.952 176.341 177.300 -0.013 0.000 1.193 125 P CA -0.070 63.053 63.100 0.039 0.000 0.765 125 P CB 0.391 32.114 31.700 0.039 0.000 0.823 126 K N 3.335 123.716 120.400 -0.031 0.000 2.401 126 K HA 0.029 4.352 4.320 0.005 0.000 0.278 126 K C 0.219 176.701 176.600 -0.196 0.000 1.018 126 K CA -0.211 56.017 56.287 -0.099 0.000 0.981 126 K CB 0.338 32.805 32.500 -0.055 0.000 0.933 126 K HN 0.372 nan 8.250 nan 0.000 0.477 127 Q N 1.920 121.504 119.800 -0.360 0.000 2.199 127 Q HA 0.052 4.395 4.340 0.005 0.000 0.232 127 Q C 0.082 175.818 176.000 -0.439 0.000 0.969 127 Q CA -0.195 55.350 55.803 -0.430 0.000 0.925 127 Q CB 1.281 29.633 28.738 -0.645 0.000 1.198 127 Q HN 0.790 nan 8.270 nan 0.000 0.494 128 D N -1.233 119.005 120.400 -0.270 0.000 2.339 128 D HA 0.019 4.662 4.640 0.005 0.000 0.217 128 D C 0.304 176.516 176.300 -0.147 0.000 1.050 128 D CA -0.202 53.679 54.000 -0.200 0.000 0.856 128 D CB -0.521 40.225 40.800 -0.090 0.000 0.922 128 D HN 0.332 nan 8.370 nan 0.000 0.518 129 F N 0.567 120.476 119.950 -0.068 0.000 2.563 129 F HA 0.286 4.816 4.527 0.005 0.000 0.363 129 F C 1.085 176.871 175.800 -0.024 0.000 1.123 129 F CA -1.205 56.774 58.000 -0.034 0.000 1.307 129 F CB 0.671 39.666 39.000 -0.009 0.000 1.115 129 F HN -0.136 nan 8.300 nan 0.000 0.592 130 V N -1.394 118.644 119.914 0.206 0.000 3.380 130 V HA 0.375 4.498 4.120 0.005 0.000 0.307 130 V C -0.873 175.311 176.094 0.150 0.000 1.434 130 V CA 0.406 62.775 62.300 0.114 0.000 1.075 130 V CB -1.154 30.692 31.823 0.038 0.000 0.954 130 V HN 0.955 nan 8.190 nan 0.000 0.444 131 D N -1.992 118.528 120.400 0.201 0.000 2.692 131 D HA 0.350 4.993 4.640 0.005 0.000 0.303 131 D C 0.786 177.098 176.300 0.020 0.000 1.278 131 D CA -0.744 53.316 54.000 0.100 0.000 0.852 131 D CB 0.402 41.222 40.800 0.035 0.000 1.375 131 D HN -0.203 nan 8.370 nan 0.000 0.453 132 L N -0.093 121.068 121.223 -0.104 0.000 1.990 132 L HA -0.213 4.130 4.340 0.005 0.000 0.213 132 L C 2.477 179.125 176.870 -0.369 0.000 1.072 132 L CA 2.681 57.303 54.840 -0.363 0.000 0.755 132 L CB -2.140 39.583 42.059 -0.560 0.000 0.889 132 L HN 0.746 nan 8.230 nan 0.000 0.432 133 Q N 0.190 119.864 119.800 -0.210 0.000 2.124 133 Q HA -0.102 4.241 4.340 0.005 0.000 0.202 133 Q C 2.109 178.074 176.000 -0.057 0.000 0.977 133 Q CA 1.891 57.663 55.803 -0.050 0.000 0.850 133 Q CB -1.339 27.407 28.738 0.013 0.000 0.901 133 Q HN 0.364 nan 8.270 nan 0.000 0.429 134 G N 0.299 109.040 108.800 -0.099 0.000 2.408 134 G HA2 -0.311 3.652 3.960 0.005 0.000 0.217 134 G HA3 -0.311 3.652 3.960 0.005 0.000 0.217 134 G C 1.414 176.027 174.900 -0.477 0.000 1.150 134 G CA 0.601 45.641 45.100 -0.100 0.000 0.776 134 G HN 0.502 nan 8.290 nan 0.000 0.542 135 Q N -0.229 119.103 119.800 -0.779 0.000 2.084 135 Q HA -0.001 4.342 4.340 0.005 0.000 0.202 135 Q C 2.532 178.244 176.000 -0.479 0.000 0.978 135 Q CA 0.912 55.974 55.803 -1.235 0.000 0.844 135 Q CB -0.193 28.182 28.738 -0.605 0.000 0.898 135 Q HN 0.499 nan 8.270 nan 0.000 0.426 136 L N 0.052 121.126 121.223 -0.248 0.000 2.093 136 L HA -0.140 4.203 4.340 0.005 0.000 0.208 136 L C 2.679 179.621 176.870 0.120 0.000 1.085 136 L CA 0.658 55.468 54.840 -0.049 0.000 0.755 136 L CB -0.461 41.552 42.059 -0.077 0.000 0.904 136 L HN 0.165 nan 8.230 nan 0.000 0.435 137 R N -0.148 120.410 120.500 0.097 0.000 2.081 137 R HA -0.175 4.168 4.340 0.005 0.000 0.235 137 R C 2.196 178.512 176.300 0.027 0.000 1.131 137 R CA 1.486 57.591 56.100 0.008 0.000 0.960 137 R CB -0.940 29.270 30.300 -0.150 0.000 0.856 137 R HN 0.266 nan 8.270 nan 0.000 0.436 138 F N 1.434 121.321 119.950 -0.106 0.000 2.146 138 F HA -0.082 4.448 4.527 0.005 0.000 0.298 138 F C 2.205 178.001 175.800 -0.006 0.000 1.096 138 F CA 1.149 59.133 58.000 -0.026 0.000 1.275 138 F CB -0.461 38.553 39.000 0.024 0.000 1.008 138 F HN 0.018 nan 8.300 nan 0.000 0.480 139 A N 0.539 123.255 122.820 -0.173 0.000 1.940 139 A HA -0.077 4.246 4.320 0.005 0.000 0.219 139 A C 2.438 179.901 177.584 -0.202 0.000 1.176 139 A CA 1.859 53.772 52.037 -0.205 0.000 0.631 139 A CB -1.571 17.410 19.000 -0.033 0.000 0.814 139 A HN 0.519 nan 8.150 nan 0.000 0.446 140 A N -0.465 122.294 122.820 -0.102 0.000 1.902 140 A HA -0.137 4.186 4.320 0.005 0.000 0.217 140 A C 2.111 179.630 177.584 -0.107 0.000 1.181 140 A CA 1.766 53.769 52.037 -0.056 0.000 0.623 140 A CB -0.337 18.694 19.000 0.052 0.000 0.818 140 A HN 0.334 nan 8.150 nan 0.000 0.443 141 K N -0.395 119.918 120.400 -0.145 0.000 2.097 141 K HA -0.058 4.265 4.320 0.005 0.000 0.205 141 K C 1.973 178.446 176.600 -0.212 0.000 1.050 141 K CA 1.233 57.459 56.287 -0.102 0.000 0.938 141 K CB -0.793 31.674 32.500 -0.056 0.000 0.718 141 K HN 0.586 nan 8.250 nan 0.000 0.442 142 L N 0.867 121.816 121.223 -0.456 0.000 2.017 142 L HA -0.166 4.177 4.340 0.005 0.000 0.208 142 L C 2.234 178.837 176.870 -0.445 0.000 1.073 142 L CA 1.228 55.758 54.840 -0.516 0.000 0.745 142 L CB -0.208 41.442 42.059 -0.681 0.000 0.894 142 L HN 0.050 nan 8.230 nan 0.000 0.432 143 I N 0.011 120.402 120.570 -0.297 0.000 2.163 143 I HA -0.342 3.831 4.170 0.005 0.000 0.243 143 I C 2.564 178.586 176.117 -0.158 0.000 1.085 143 I CA 1.835 63.066 61.300 -0.115 0.000 1.347 143 I CB -0.385 37.613 38.000 -0.003 0.000 1.044 143 I HN 0.416 nan 8.210 nan 0.000 0.408 144 E N 0.964 121.047 120.200 -0.194 0.000 2.118 144 E HA -0.202 4.151 4.350 0.005 0.000 0.195 144 E C 2.263 178.531 176.600 -0.553 0.000 0.992 144 E CA 1.345 57.600 56.400 -0.241 0.000 0.804 144 E CB -0.207 29.448 29.700 -0.075 0.000 0.741 144 E HN 0.526 nan 8.360 nan 0.000 0.458 145 G N 0.258 108.660 108.800 -0.664 0.000 2.402 145 G HA2 -0.209 3.754 3.960 0.005 0.000 0.216 145 G HA3 -0.209 3.754 3.960 0.005 0.000 0.216 145 G C 1.626 176.275 174.900 -0.418 0.000 1.162 145 G CA 0.852 45.434 45.100 -0.863 0.000 0.777 145 G HN 0.231 nan 8.290 nan 0.000 0.539 146 V N 1.045 120.721 119.914 -0.397 0.000 2.427 146 V HA -0.085 4.038 4.120 0.005 0.000 0.248 146 V C 2.864 178.912 176.094 -0.077 0.000 1.051 146 V CA 1.223 63.326 62.300 -0.328 0.000 1.048 146 V CB -0.393 30.952 31.823 -0.798 0.000 0.666 146 V HN 0.335 nan 8.190 nan 0.000 0.456 147 L N 0.057 121.237 121.223 -0.072 0.000 2.141 147 L HA -0.184 4.159 4.340 0.005 0.000 0.209 147 L C 2.278 179.137 176.870 -0.017 0.000 1.094 147 L CA 1.841 56.682 54.840 0.002 0.000 0.763 147 L CB -0.613 41.388 42.059 -0.097 0.000 0.908 147 L HN 0.399 nan 8.230 nan 0.000 0.437 148 D N -0.065 120.268 120.400 -0.112 0.000 2.117 148 D HA -0.241 4.402 4.640 0.005 0.000 0.198 148 D C 2.025 178.300 176.300 -0.041 0.000 0.982 148 D CA 0.972 54.951 54.000 -0.035 0.000 0.828 148 D CB 0.008 40.773 40.800 -0.058 0.000 0.967 148 D HN 0.213 nan 8.370 nan 0.000 0.464 149 F N 1.218 121.005 119.950 -0.271 0.000 2.146 149 F HA -0.063 4.469 4.527 0.009 0.000 0.298 149 F C 2.177 177.830 175.800 -0.246 0.000 1.096 149 F CA 1.385 59.106 58.000 -0.465 0.000 1.275 149 F CB -0.131 38.615 39.000 -0.423 0.000 1.008 149 F HN -0.182 nan 8.300 nan 0.000 0.480 150 K N 0.913 121.331 120.400 0.030 0.000 2.152 150 K HA -0.152 4.171 4.320 0.005 0.000 0.206 150 K C 1.193 177.756 176.600 -0.062 0.000 1.048 150 K CA 0.981 57.279 56.287 0.018 0.000 0.933 150 K CB -0.436 32.153 32.500 0.149 0.000 0.721 150 K HN 0.458 nan 8.250 nan 0.000 0.447 154 D N 2.093 122.483 120.400 -0.017 0.000 2.117 154 D HA -0.086 4.557 4.640 0.005 0.000 0.197 154 D C 1.249 177.572 176.300 0.039 0.000 0.987 154 D CA 1.427 55.448 54.000 0.036 0.000 0.829 154 D CB -0.184 40.622 40.800 0.009 0.000 0.961 154 D HN 0.357 nan 8.370 nan 0.000 0.460 155 N N 1.057 119.761 118.700 0.007 0.000 2.383 155 N HA -0.040 4.703 4.740 0.005 0.000 0.192 155 N C -0.241 175.279 175.510 0.017 0.000 1.141 155 N CA 0.123 53.176 53.050 0.005 0.000 0.851 155 N CB 0.378 38.856 38.487 -0.014 0.000 0.976 155 N HN 0.321 nan 8.380 nan 0.000 0.465 156 E N -0.653 119.584 120.200 0.061 0.000 2.403 156 E HA -0.203 4.150 4.350 0.005 0.000 0.241 156 E C 0.059 176.670 176.600 0.017 0.000 1.201 156 E CA 0.969 57.431 56.400 0.103 0.000 0.721 156 E CB -1.932 27.808 29.700 0.066 0.000 1.245 156 E HN 0.502 nan 8.360 nan 0.000 0.392 157 T N -2.525 112.004 114.554 -0.041 0.000 3.069 157 T HA 0.248 4.601 4.350 0.005 0.000 0.252 157 T C 0.563 175.184 174.700 -0.131 0.000 1.053 157 T CA -0.512 61.545 62.100 -0.071 0.000 0.964 157 T CB 0.218 69.048 68.868 -0.064 0.000 1.005 157 T HN 0.115 nan 8.240 nan 0.000 0.532 158 L N 3.767 124.874 121.223 -0.192 0.000 2.534 158 L HA 0.336 4.679 4.340 0.005 0.000 0.271 158 L C -2.319 174.407 176.870 -0.241 0.000 1.178 158 L CA -1.882 52.770 54.840 -0.314 0.000 0.907 158 L CB -0.159 41.610 42.059 -0.483 0.000 1.164 158 L HN -0.009 nan 8.230 nan 0.000 0.482 159 P HA 0.024 nan 4.420 nan 0.000 0.264 159 P C -0.772 176.374 177.300 -0.256 0.000 1.193 159 P CA -0.246 62.749 63.100 -0.176 0.000 0.763 159 P CB 0.366 32.001 31.700 -0.109 0.000 0.810 160 V N 4.063 123.779 119.914 -0.329 0.000 2.599 160 V HA -0.042 4.081 4.120 0.005 0.000 0.300 160 V C 0.932 176.621 176.094 -0.675 0.000 1.034 160 V CA 0.426 62.377 62.300 -0.582 0.000 1.115 160 V CB -0.102 31.225 31.823 -0.826 0.000 0.934 160 V HN 0.552 nan 8.190 nan 0.000 0.485 161 E N 3.671 123.532 120.200 -0.565 0.000 2.283 161 E HA 0.597 4.950 4.350 0.005 0.000 0.271 161 E C -1.189 175.026 176.600 -0.642 0.000 1.031 161 E CA -0.273 55.875 56.400 -0.419 0.000 0.868 161 E CB 1.418 31.048 29.700 -0.117 0.000 1.094 161 E HN 0.489 nan 8.360 nan 0.000 0.401 162 F N 0.258 120.226 119.950 0.029 0.000 2.764 162 F HA 0.367 4.894 4.527 -0.000 0.000 0.347 162 F C 0.115 175.928 175.800 0.022 0.000 1.151 162 F CA -0.979 57.038 58.000 0.027 0.000 1.021 162 F CB 0.967 39.978 39.000 0.018 0.000 1.438 162 F HN 0.211 nan 8.300 nan 0.000 0.516 163 L N 1.304 122.678 121.223 0.251 0.000 3.186 163 L HA 0.332 4.675 4.340 0.005 0.000 0.317 163 L C 0.534 177.461 176.870 0.094 0.000 1.296 163 L CA 0.534 55.451 54.840 0.128 0.000 0.870 163 L CB -0.074 42.033 42.059 0.079 0.000 1.302 163 L HN 0.988 nan 8.230 nan 0.000 0.590 164 G N -0.403 108.454 108.800 0.095 0.000 2.201 164 G HA2 -0.142 3.821 3.960 0.005 0.000 0.212 164 G HA3 -0.142 3.821 3.960 0.005 0.000 0.212 164 G C 0.783 175.669 174.900 -0.024 0.000 0.994 164 G CA -0.061 45.057 45.100 0.031 0.000 0.644 164 G HN 0.830 nan 8.290 nan 0.000 0.508 165 G N -0.686 108.096 108.800 -0.031 0.000 3.290 165 G HA2 0.280 4.243 3.960 0.005 0.000 0.220 165 G HA3 0.280 4.243 3.960 0.005 0.000 0.220 165 G C -0.058 174.824 174.900 -0.030 0.000 0.940 165 G CA 0.515 45.529 45.100 -0.144 0.000 0.884 165 G HN 1.400 nan 8.290 nan 0.000 0.649 166 Q N 0.753 120.629 119.800 0.127 0.000 2.368 166 Q HA 0.561 4.904 4.340 0.005 0.000 0.263 166 Q C -3.055 173.161 176.000 0.360 0.000 1.009 166 Q CA -2.301 53.607 55.803 0.175 0.000 0.818 166 Q CB 2.434 31.213 28.738 0.068 0.000 1.239 166 Q HN 0.065 nan 8.270 nan 0.000 0.464 167 P HA -0.001 nan 4.420 nan 0.000 0.266 167 P C -0.830 176.540 177.300 0.117 0.000 1.195 167 P CA 0.315 63.621 63.100 0.343 0.000 0.768 167 P CB 0.571 32.512 31.700 0.402 0.000 0.838 168 L N 2.431 123.683 121.223 0.049 0.000 2.342 168 L HA 0.434 4.777 4.340 0.005 0.000 0.271 168 L C 0.887 177.867 176.870 0.183 0.000 1.008 168 L CA -0.997 53.878 54.840 0.059 0.000 0.818 168 L CB 1.800 43.870 42.059 0.018 0.000 1.296 168 L HN 0.500 nan 8.230 nan 0.000 0.427 172 Q N -0.521 119.319 119.800 0.067 0.000 2.181 172 Q HA -0.086 4.257 4.340 0.005 0.000 0.205 172 Q C 0.707 176.646 176.000 -0.103 0.000 0.980 172 Q CA 1.568 57.327 55.803 -0.073 0.000 0.862 172 Q CB -0.176 28.426 28.738 -0.226 0.000 0.905 172 Q HN 0.509 nan 8.270 nan 0.000 0.429 173 Y N -1.466 118.860 120.300 0.042 0.000 2.421 173 Y HA -0.177 4.377 4.550 0.007 0.000 0.292 173 Y C 0.893 176.640 175.900 -0.257 0.000 1.136 173 Y CA 0.809 58.844 58.100 -0.107 0.000 1.255 173 Y CB 0.007 38.336 38.460 -0.219 0.000 0.991 173 Y HN 0.175 nan 8.280 nan 0.000 0.552 174 Y N -0.688 119.713 120.300 0.169 0.000 2.532 174 Y HA 0.094 4.646 4.550 0.003 0.000 0.283 174 Y C 1.231 177.181 175.900 0.083 0.000 1.181 174 Y CA -0.187 57.983 58.100 0.116 0.000 1.256 174 Y CB 0.161 38.675 38.460 0.090 0.000 1.112 174 Y HN 0.107 nan 8.280 nan 0.000 0.521 175 Q N -0.494 119.391 119.800 0.141 0.000 2.185 175 Q HA 0.223 4.566 4.340 0.005 0.000 0.234 175 Q C 1.789 177.834 176.000 0.076 0.000 0.819 175 Q CA 0.338 56.200 55.803 0.099 0.000 0.961 175 Q CB 0.626 29.402 28.738 0.064 0.000 1.140 175 Q HN 0.696 nan 8.270 nan 0.000 0.492 176 I N -2.980 117.628 120.570 0.063 0.000 2.703 176 I HA 0.139 4.312 4.170 0.005 0.000 0.259 176 I C 0.649 176.837 176.117 0.119 0.000 1.151 176 I CA 0.273 61.607 61.300 0.057 0.000 1.470 176 I CB 0.111 38.107 38.000 -0.007 0.000 1.112 176 I HN -0.133 nan 8.210 nan 0.000 0.437 177 L N 1.655 122.967 121.223 0.149 0.000 2.357 177 L HA 0.345 4.688 4.340 0.005 0.000 0.273 177 L C 0.686 177.669 176.870 0.189 0.000 1.080 177 L CA -0.634 54.326 54.840 0.200 0.000 0.803 177 L CB 1.375 43.560 42.059 0.210 0.000 1.174 177 L HN 0.202 nan 8.230 nan 0.000 0.443 178 S N 0.494 116.306 115.700 0.187 0.000 3.614 178 S HA -0.160 4.313 4.470 0.005 0.000 0.360 178 S C -0.032 174.734 174.600 0.276 0.000 1.023 178 S CA 0.885 59.189 58.200 0.174 0.000 1.114 178 S CB -1.463 61.839 63.200 0.168 0.000 0.907 178 S HN 0.882 nan 8.310 nan 0.000 0.470 179 S N -1.518 114.325 115.700 0.239 0.000 2.627 179 S HA 0.891 5.364 4.470 0.005 0.000 0.283 179 S C -0.514 174.227 174.600 0.235 0.000 1.127 179 S CA -0.407 57.941 58.200 0.246 0.000 0.863 179 S CB 2.598 65.898 63.200 0.167 0.000 1.121 179 S HN 0.942 nan 8.310 nan 0.000 0.479 180 C N 0.745 120.184 119.300 0.231 0.000 3.241 180 C HA 0.675 5.138 4.460 0.005 0.000 0.348 180 C C -0.646 174.463 174.990 0.199 0.000 1.180 180 C CA -0.483 58.681 59.018 0.243 0.000 1.273 180 C CB 1.493 29.409 27.740 0.294 0.000 1.620 180 C HN 1.215 nan 8.230 nan 0.000 0.510 181 R N 2.564 123.182 120.500 0.197 0.000 2.490 181 R HA 0.753 5.096 4.340 0.005 0.000 0.278 181 R C -1.285 175.086 176.300 0.118 0.000 1.069 181 R CA -0.145 56.035 56.100 0.133 0.000 1.080 181 R CB 0.934 31.309 30.300 0.126 0.000 1.030 181 R HN 0.618 nan 8.270 nan 0.000 0.491 182 V N 5.963 125.883 119.914 0.010 0.000 2.531 182 V HA 0.360 4.483 4.120 0.005 0.000 0.301 182 V C -2.290 173.631 176.094 -0.288 0.000 1.034 182 V CA -2.260 59.949 62.300 -0.151 0.000 0.865 182 V CB 1.815 33.582 31.823 -0.092 0.000 0.995 182 V HN 0.853 nan 8.190 nan 0.000 0.424 183 P HA 0.342 nan 4.420 nan 0.000 0.268 183 P C -0.004 177.068 177.300 -0.380 0.000 1.204 183 P CA 0.333 63.110 63.100 -0.538 0.000 0.768 183 P CB 0.731 31.824 31.700 -1.011 0.000 0.842 184 G N 2.882 111.560 108.800 -0.203 0.000 2.563 184 G HA2 0.456 4.419 3.960 0.005 0.000 0.302 184 G HA3 0.456 4.419 3.960 0.005 0.000 0.302 184 G C -2.154 172.701 174.900 -0.076 0.000 1.301 184 G CA -1.442 43.589 45.100 -0.115 0.000 0.965 184 G HN 0.184 nan 8.290 nan 0.000 0.480 185 P HA -0.064 nan 4.420 nan 0.000 0.221 185 P C 0.950 178.244 177.300 -0.011 0.000 1.150 185 P CA 1.082 64.170 63.100 -0.020 0.000 0.800 185 P CB 0.665 32.360 31.700 -0.009 0.000 0.787 186 K N -0.656 119.736 120.400 -0.013 0.000 2.325 186 K HA 0.068 4.391 4.320 0.005 0.000 0.203 186 K C 1.038 177.632 176.600 -0.010 0.000 1.128 186 K CA 0.210 56.493 56.287 -0.006 0.000 0.931 186 K CB 0.589 33.089 32.500 -0.001 0.000 1.125 186 K HN 0.140 nan 8.250 nan 0.000 0.487 187 Q N 0.241 120.032 119.800 -0.014 0.000 2.462 187 Q HA 0.316 4.659 4.340 0.005 0.000 0.285 187 Q C -1.604 174.381 176.000 -0.024 0.000 1.035 187 Q CA -1.086 54.710 55.803 -0.013 0.000 0.799 187 Q CB 1.790 30.528 28.738 0.001 0.000 1.452 187 Q HN -0.150 nan 8.270 nan 0.000 0.404 188 D N 1.020 121.408 120.400 -0.020 0.000 2.423 188 D HA 0.540 5.183 4.640 0.005 0.000 0.255 188 D C -0.382 175.911 176.300 -0.012 0.000 1.174 188 D CA 0.038 54.019 54.000 -0.032 0.000 1.008 188 D CB 1.445 42.234 40.800 -0.019 0.000 1.101 188 D HN 0.659 nan 8.370 nan 0.000 0.516 189 S N -1.442 114.246 115.700 -0.019 0.000 2.697 189 S HA 0.782 5.255 4.470 0.005 0.000 0.289 189 S C -1.071 173.535 174.600 0.011 0.000 1.149 189 S CA -0.792 57.407 58.200 -0.002 0.000 0.850 189 S CB 1.294 64.488 63.200 -0.010 0.000 1.151 189 S HN 0.146 nan 8.310 nan 0.000 0.491 190 V N 1.137 121.061 119.914 0.016 0.000 2.789 190 V HA 0.750 4.873 4.120 0.005 0.000 0.311 190 V C -0.500 175.598 176.094 0.006 0.000 1.073 190 V CA -0.633 61.686 62.300 0.031 0.000 0.921 190 V CB 1.761 33.604 31.823 0.033 0.000 1.009 190 V HN 1.121 nan 8.190 nan 0.000 0.426 191 V N 1.228 121.156 119.914 0.023 0.000 2.628 191 V HA 0.703 4.826 4.120 0.005 0.000 0.306 191 V C -0.551 175.496 176.094 -0.078 0.000 1.045 191 V CA -0.615 61.632 62.300 -0.089 0.000 0.905 191 V CB 1.693 33.490 31.823 -0.043 0.000 0.997 191 V HN 0.965 nan 8.190 nan 0.000 0.436 192 N N 2.136 120.684 118.700 -0.254 0.000 2.533 192 N HA 0.517 5.260 4.740 0.005 0.000 0.289 192 N C -0.854 174.533 175.510 -0.206 0.000 1.103 192 N CA -0.598 52.403 53.050 -0.082 0.000 0.877 192 N CB 1.429 39.906 38.487 -0.015 0.000 1.419 192 N HN 0.661 nan 8.380 nan 0.000 0.517 193 F N 2.626 122.610 119.950 0.058 0.000 2.695 193 F HA 0.192 4.721 4.527 0.004 0.000 0.303 193 F C 1.698 177.526 175.800 0.047 0.000 1.091 193 F CA -0.425 57.603 58.000 0.048 0.000 1.300 193 F CB 0.217 39.242 39.000 0.041 0.000 1.071 193 F HN 0.476 nan 8.300 nan 0.000 0.578 194 L N 0.939 122.283 121.223 0.203 0.000 2.051 194 L HA -0.201 4.142 4.340 0.005 0.000 0.214 194 L C 1.426 178.370 176.870 0.124 0.000 1.076 194 L CA 2.112 57.046 54.840 0.158 0.000 0.758 194 L CB -0.371 41.785 42.059 0.162 0.000 0.890 194 L HN 0.013 nan 8.230 nan 0.000 0.433 195 K N -0.594 119.868 120.400 0.103 0.000 2.593 195 K HA 0.205 4.528 4.320 0.005 0.000 0.208 195 K C 0.511 177.145 176.600 0.057 0.000 1.051 195 K CA 0.240 56.571 56.287 0.073 0.000 1.111 195 K CB 0.237 32.772 32.500 0.058 0.000 0.849 195 K HN 0.434 nan 8.250 nan 0.000 0.479 196 S N 0.087 115.837 115.700 0.083 0.000 2.617 196 S HA 0.158 4.631 4.470 0.005 0.000 0.259 196 S C 1.313 175.952 174.600 0.066 0.000 1.301 196 S CA -0.633 57.617 58.200 0.083 0.000 0.984 196 S CB 1.117 64.415 63.200 0.164 0.000 0.954 196 S HN -0.019 nan 8.310 nan 0.000 0.572 197 K N 1.247 121.681 120.400 0.057 0.000 2.034 197 K HA -0.171 4.152 4.320 0.005 0.000 0.214 197 K C 0.968 177.590 176.600 0.037 0.000 1.051 197 K CA 1.771 58.082 56.287 0.040 0.000 0.931 197 K CB -0.555 31.968 32.500 0.038 0.000 0.715 197 K HN 0.882 nan 8.250 nan 0.000 0.446 198 R N 1.270 121.800 120.500 0.050 0.000 2.505 198 R HA 0.369 4.712 4.340 0.005 0.000 0.284 198 R C -2.790 173.540 176.300 0.050 0.000 1.324 198 R CA -1.711 54.410 56.100 0.035 0.000 1.432 198 R CB 0.406 30.724 30.300 0.030 0.000 1.107 198 R HN -0.161 nan 8.270 nan 0.000 0.587 199 P HA 0.046 nan 4.420 nan 0.000 0.265 199 P C -2.306 175.005 177.300 0.019 0.000 1.187 199 P CA -0.710 62.420 63.100 0.050 0.000 0.766 199 P CB 0.152 31.863 31.700 0.019 0.000 0.820 200 P HA 0.026 nan 4.420 nan 0.000 0.267 200 P C 0.428 177.724 177.300 -0.008 0.000 1.200 200 P CA 0.340 63.434 63.100 -0.009 0.000 0.772 200 P CB 0.230 31.834 31.700 -0.159 0.000 0.855 201 T N -2.247 112.358 114.554 0.085 0.000 3.200 201 T HA 0.231 4.584 4.350 0.005 0.000 0.284 201 T C 0.111 174.942 174.700 0.219 0.000 1.009 201 T CA -0.379 61.824 62.100 0.172 0.000 0.907 201 T CB -0.899 68.052 68.868 0.139 0.000 1.120 201 T HN 0.610 nan 8.240 nan 0.000 0.534 202 H N 0.147 119.220 119.070 0.005 0.000 2.797 202 H HA 0.817 5.376 4.556 0.005 0.000 0.372 202 H C -0.414 174.817 175.328 -0.163 0.000 1.168 202 H CA -1.553 54.451 56.048 -0.073 0.000 1.163 202 H CB 1.403 31.121 29.762 -0.074 0.000 1.778 202 H HN 0.320 nan 8.280 nan 0.000 0.551 203 I N -1.003 119.425 120.570 -0.237 0.000 3.133 203 I HA 0.708 4.881 4.170 0.005 0.000 0.311 203 I C -0.745 175.326 176.117 -0.077 0.000 1.072 203 I CA -1.141 59.913 61.300 -0.409 0.000 1.015 203 I CB 2.592 40.161 38.000 -0.717 0.000 1.233 203 I HN 0.802 nan 8.210 nan 0.000 0.473 204 T N 0.528 115.063 114.554 -0.032 0.000 2.855 204 T HA 0.748 5.101 4.350 0.005 0.000 0.281 204 T C -0.507 174.292 174.700 0.164 0.000 1.007 204 T CA -0.707 61.478 62.100 0.142 0.000 1.009 204 T CB 1.830 70.818 68.868 0.201 0.000 0.983 204 T HN 0.479 nan 8.240 nan 0.000 0.455 205 V N 2.346 122.391 119.914 0.218 0.000 2.540 205 V HA 0.602 4.725 4.120 0.005 0.000 0.302 205 V C -0.474 175.745 176.094 0.208 0.000 1.035 205 V CA -0.842 61.565 62.300 0.178 0.000 0.873 205 V CB 1.919 33.796 31.823 0.091 0.000 0.992 205 V HN 0.924 nan 8.190 nan 0.000 0.428 206 V N 3.457 123.423 119.914 0.087 0.000 2.448 206 V HA 0.607 4.730 4.120 0.005 0.000 0.295 206 V C -0.824 175.291 176.094 0.035 0.000 1.025 206 V CA -0.618 61.618 62.300 -0.106 0.000 0.859 206 V CB 1.531 33.094 31.823 -0.433 0.000 0.988 206 V HN 1.007 nan 8.190 nan 0.000 0.431 207 H N 4.134 123.160 119.070 -0.073 0.000 2.877 207 H HA 0.441 5.000 4.556 0.005 0.000 0.347 207 H C 0.206 175.418 175.328 -0.193 0.000 1.042 207 H CA -0.487 55.470 56.048 -0.151 0.000 1.276 207 H CB 1.065 30.688 29.762 -0.232 0.000 1.681 207 H HN 0.610 nan 8.280 nan 0.000 0.521 208 N N 4.765 122.990 118.700 -0.792 0.000 2.727 208 N HA -0.259 4.484 4.740 0.005 0.000 0.249 208 N C -0.429 174.754 175.510 -0.544 0.000 1.048 208 N CA 1.652 54.194 53.050 -0.846 0.000 0.714 208 N CB -1.544 36.415 38.487 -0.881 0.000 0.959 208 N HN 0.965 nan 8.380 nan 0.000 0.544 209 Y N -4.261 115.916 120.300 -0.205 0.000 4.929 209 Y HA -0.390 4.163 4.550 0.005 0.000 0.253 209 Y C 0.551 176.363 175.900 -0.146 0.000 0.946 209 Y CA 0.620 58.627 58.100 -0.156 0.000 1.905 209 Y CB -1.511 36.913 38.460 -0.059 0.000 1.400 209 Y HN 0.330 nan 8.280 nan 0.000 0.531 210 Q N 0.819 120.616 119.800 -0.004 0.000 2.278 210 Q HA 0.491 4.834 4.340 0.005 0.000 0.257 210 Q C -0.731 175.280 176.000 0.018 0.000 0.928 210 Q CA -0.549 55.292 55.803 0.063 0.000 0.932 210 Q CB 0.792 29.591 28.738 0.102 0.000 1.221 210 Q HN 0.125 nan 8.270 nan 0.000 0.434 211 F N 2.210 122.206 119.950 0.077 0.000 2.385 211 F HA 0.473 5.002 4.527 0.005 0.000 0.336 211 F C -0.285 175.417 175.800 -0.163 0.000 1.100 211 F CA -0.326 57.729 58.000 0.093 0.000 1.116 211 F CB 0.656 39.717 39.000 0.101 0.000 1.166 211 F HN 0.388 nan 8.300 nan 0.000 0.511 212 F N 0.543 120.605 119.950 0.188 0.000 2.565 212 F HA 0.311 4.841 4.527 0.005 0.000 0.313 212 F C -0.183 175.653 175.800 0.059 0.000 1.091 212 F CA -1.207 56.842 58.000 0.082 0.000 0.915 212 F CB 1.827 40.852 39.000 0.042 0.000 1.208 212 F HN 0.371 nan 8.300 nan 0.000 0.453 213 E N 3.040 123.337 120.200 0.161 0.000 2.115 213 E HA 0.467 4.820 4.350 0.005 0.000 0.282 213 E C -1.729 174.918 176.600 0.078 0.000 0.987 213 E CA -0.724 55.714 56.400 0.063 0.000 0.797 213 E CB 1.090 30.705 29.700 -0.141 0.000 1.086 213 E HN 0.559 nan 8.360 nan 0.000 0.397 214 L N 5.561 126.839 121.223 0.093 0.000 2.342 214 L HA 0.372 4.715 4.340 0.005 0.000 0.276 214 L C -1.072 175.814 176.870 0.027 0.000 0.997 214 L CA -0.571 54.290 54.840 0.035 0.000 0.838 214 L CB 1.403 43.459 42.059 -0.005 0.000 1.224 214 L HN 0.462 nan 8.230 nan 0.000 0.416 215 D N 3.523 123.933 120.400 0.016 0.000 2.425 215 D HA 0.126 4.769 4.640 0.005 0.000 0.247 215 D C 0.945 177.202 176.300 -0.071 0.000 1.147 215 D CA 0.354 54.368 54.000 0.025 0.000 0.879 215 D CB 1.868 42.677 40.800 0.015 0.000 1.179 215 D HN 0.492 nan 8.370 nan 0.000 0.456 216 V N 0.385 120.237 119.914 -0.104 0.000 3.319 216 V HA 0.306 4.429 4.120 0.005 0.000 0.317 216 V C -0.467 175.314 176.094 -0.522 0.000 1.411 216 V CA -0.170 61.944 62.300 -0.310 0.000 1.112 216 V CB -0.906 30.692 31.823 -0.375 0.000 1.031 216 V HN 0.285 nan 8.190 nan 0.000 0.448 217 Y N -0.605 119.609 120.300 -0.143 0.000 2.512 217 Y HA 0.690 5.243 4.550 0.004 0.000 0.348 217 Y C 0.605 176.408 175.900 -0.161 0.000 0.990 217 Y CA -1.015 57.011 58.100 -0.123 0.000 1.033 217 Y CB 1.402 39.841 38.460 -0.034 0.000 1.259 217 Y HN 0.084 nan 8.280 nan 0.000 0.461 218 H N -0.292 118.879 119.070 0.169 0.000 2.544 218 H HA 0.076 4.635 4.556 0.004 0.000 0.365 218 H C 0.974 176.356 175.328 0.091 0.000 1.268 218 H CA 0.460 56.566 56.048 0.096 0.000 1.400 218 H CB 1.802 31.604 29.762 0.067 0.000 1.538 218 H HN 0.732 nan 8.280 nan 0.000 0.597 219 S N 0.207 116.029 115.700 0.204 0.000 2.399 219 S HA -0.175 4.298 4.470 0.005 0.000 0.231 219 S C 1.123 175.781 174.600 0.096 0.000 1.022 219 S CA 1.670 59.938 58.200 0.113 0.000 0.983 219 S CB -0.345 62.904 63.200 0.081 0.000 0.803 219 S HN 0.702 nan 8.310 nan 0.000 0.480 220 D N -0.578 119.889 120.400 0.113 0.000 2.378 220 D HA 0.225 4.868 4.640 0.005 0.000 0.227 220 D C 1.378 177.731 176.300 0.087 0.000 1.012 220 D CA 0.864 54.910 54.000 0.076 0.000 0.905 220 D CB -0.806 40.023 40.800 0.048 0.000 0.895 220 D HN 0.504 nan 8.370 nan 0.000 0.532 221 G N -0.156 108.716 108.800 0.120 0.000 2.225 221 G HA2 -0.293 3.670 3.960 0.005 0.000 0.254 221 G HA3 -0.293 3.670 3.960 0.005 0.000 0.254 221 G C 0.558 175.573 174.900 0.190 0.000 0.988 221 G CA 0.490 45.651 45.100 0.101 0.000 0.625 221 G HN 0.833 nan 8.290 nan 0.000 0.527 222 T N 0.750 115.441 114.554 0.228 0.000 2.913 222 T HA 0.608 4.961 4.350 0.005 0.000 0.297 222 T C -1.852 173.046 174.700 0.329 0.000 1.029 222 T CA -0.980 61.273 62.100 0.254 0.000 1.104 222 T CB 2.384 71.369 68.868 0.195 0.000 0.964 222 T HN 0.265 nan 8.240 nan 0.000 0.532 223 P HA 0.259 nan 4.420 nan 0.000 0.274 223 P C -0.441 176.841 177.300 -0.029 0.000 1.231 223 P CA -0.721 62.360 63.100 -0.032 0.000 0.790 223 P CB 0.623 32.272 31.700 -0.086 0.000 0.951 224 L N 2.194 123.280 121.223 -0.229 0.000 2.452 224 L HA 0.191 4.534 4.340 0.005 0.000 0.267 224 L C 1.618 178.465 176.870 -0.038 0.000 1.188 224 L CA 0.730 55.475 54.840 -0.159 0.000 0.821 224 L CB -0.102 41.796 42.059 -0.268 0.000 1.102 224 L HN 0.508 nan 8.230 nan 0.000 0.470 225 T N -1.709 112.873 114.554 0.047 0.000 2.816 225 T HA 0.209 4.562 4.350 0.005 0.000 0.282 225 T C 1.308 176.025 174.700 0.028 0.000 0.993 225 T CA -0.119 62.008 62.100 0.047 0.000 0.994 225 T CB 0.782 69.689 68.868 0.065 0.000 1.025 225 T HN 0.659 nan 8.240 nan 0.000 0.529 226 S N 0.432 116.154 115.700 0.037 0.000 2.383 226 S HA -0.169 4.304 4.470 0.005 0.000 0.229 226 S C 1.282 175.916 174.600 0.056 0.000 1.030 226 S CA 1.385 59.605 58.200 0.034 0.000 1.002 226 S CB -0.807 62.414 63.200 0.036 0.000 0.829 226 S HN 0.789 nan 8.310 nan 0.000 0.467 227 D N 1.665 122.096 120.400 0.052 0.000 2.117 227 D HA -0.032 4.611 4.640 0.005 0.000 0.198 227 D C 2.341 178.717 176.300 0.127 0.000 0.982 227 D CA 1.223 55.270 54.000 0.078 0.000 0.828 227 D CB -0.316 40.508 40.800 0.041 0.000 0.967 227 D HN 0.555 nan 8.370 nan 0.000 0.464 228 Q N -0.187 119.664 119.800 0.084 0.000 2.079 228 Q HA -0.039 4.304 4.340 0.005 0.000 0.200 228 Q C 2.281 178.300 176.000 0.030 0.000 0.974 228 Q CA 0.712 56.556 55.803 0.067 0.000 0.840 228 Q CB 0.026 28.810 28.738 0.077 0.000 0.898 228 Q HN 0.357 nan 8.270 nan 0.000 0.430 229 I N 0.058 120.639 120.570 0.017 0.000 2.226 229 I HA -0.266 3.907 4.170 0.005 0.000 0.245 229 I C 2.143 178.263 176.117 0.005 0.000 1.100 229 I CA 0.992 62.281 61.300 -0.019 0.000 1.374 229 I CB -0.272 37.709 38.000 -0.032 0.000 1.057 229 I HN 0.178 nan 8.210 nan 0.000 0.413 230 F N 1.469 121.376 119.950 -0.072 0.000 2.095 230 F HA -0.218 4.312 4.527 0.005 0.000 0.298 230 F C 2.365 178.117 175.800 -0.079 0.000 1.104 230 F CA 1.619 59.570 58.000 -0.082 0.000 1.232 230 F CB -0.500 38.455 39.000 -0.075 0.000 0.987 230 F HN -0.233 nan 8.300 nan 0.000 0.475 231 V N 0.651 120.522 119.914 -0.072 0.000 2.332 231 V HA -0.326 3.797 4.120 0.005 0.000 0.248 231 V C 2.480 178.443 176.094 -0.219 0.000 1.055 231 V CA 2.126 64.328 62.300 -0.163 0.000 1.038 231 V CB -0.723 31.097 31.823 -0.005 0.000 0.651 231 V HN 0.404 nan 8.190 nan 0.000 0.450 232 Q N -0.596 119.110 119.800 -0.157 0.000 2.119 232 Q HA -0.047 4.296 4.340 0.005 0.000 0.201 232 Q C 2.264 178.137 176.000 -0.212 0.000 0.972 232 Q CA 1.345 57.059 55.803 -0.149 0.000 0.847 232 Q CB -0.347 28.329 28.738 -0.104 0.000 0.903 232 Q HN 0.555 nan 8.270 nan 0.000 0.433 233 L N 0.480 121.551 121.223 -0.253 0.000 2.141 233 L HA -0.161 4.181 4.340 0.005 0.000 0.209 233 L C 2.429 179.106 176.870 -0.320 0.000 1.094 233 L CA 1.033 55.714 54.840 -0.266 0.000 0.763 233 L CB -0.332 41.590 42.059 -0.227 0.000 0.908 233 L HN 0.274 nan 8.230 nan 0.000 0.437 234 E N 0.646 120.568 120.200 -0.464 0.000 2.077 234 E HA -0.226 4.127 4.350 0.005 0.000 0.193 234 E C 2.133 178.603 176.600 -0.217 0.000 0.989 234 E CA 1.156 57.299 56.400 -0.428 0.000 0.800 234 E CB 0.192 29.537 29.700 -0.591 0.000 0.746 234 E HN 0.377 nan 8.360 nan 0.000 0.452 235 K N 0.191 120.467 120.400 -0.207 0.000 2.057 235 K HA -0.123 4.200 4.320 0.005 0.000 0.207 235 K C 2.206 178.692 176.600 -0.189 0.000 1.049 235 K CA 1.363 57.567 56.287 -0.140 0.000 0.931 235 K CB -0.144 32.289 32.500 -0.111 0.000 0.714 235 K HN 0.208 nan 8.250 nan 0.000 0.440 236 I N 0.291 120.661 120.570 -0.334 0.000 2.163 236 I HA -0.309 3.864 4.170 0.005 0.000 0.243 236 I C 2.398 178.211 176.117 -0.506 0.000 1.085 236 I CA 1.147 62.016 61.300 -0.717 0.000 1.347 236 I CB -0.316 37.218 38.000 -0.777 0.000 1.044 236 I HN 0.439 nan 8.210 nan 0.000 0.408 237 W N 2.301 123.311 121.300 -0.484 0.000 2.335 237 W HA -0.233 4.430 4.660 0.005 0.000 0.311 237 W C 2.274 178.682 176.519 -0.184 0.000 1.213 237 W CA 1.616 58.698 57.345 -0.438 0.000 1.274 237 W CB -0.562 28.628 29.460 -0.450 0.000 1.148 237 W HN 0.215 nan 8.180 nan 0.000 0.498 238 N N 0.185 118.965 118.700 0.133 0.000 2.443 238 N HA -0.111 4.632 4.740 0.005 0.000 0.184 238 N C 1.477 177.021 175.510 0.057 0.000 1.037 238 N CA 1.405 54.521 53.050 0.110 0.000 0.896 238 N CB -0.327 38.201 38.487 0.067 0.000 0.959 238 N HN 0.002 nan 8.380 nan 0.000 0.442 239 S N -0.470 115.250 115.700 0.034 0.000 2.575 239 S HA 0.063 4.536 4.470 0.005 0.000 0.215 239 S C 0.736 175.477 174.600 0.235 0.000 0.966 239 S CA -0.191 58.094 58.200 0.143 0.000 0.911 239 S CB 0.296 63.647 63.200 0.251 0.000 0.780 239 S HN 0.351 nan 8.310 nan 0.000 0.514 240 S N 0.250 116.028 115.700 0.129 0.000 2.701 240 S HA 0.361 4.834 4.470 0.005 0.000 0.228 240 S C 0.564 175.123 174.600 -0.068 0.000 0.948 240 S CA -0.460 57.812 58.200 0.120 0.000 1.129 240 S CB -0.652 62.723 63.200 0.291 0.000 1.352 240 S HN 0.241 nan 8.310 nan 0.000 0.446 241 L N 0.533 121.714 121.223 -0.070 0.000 2.291 241 L HA 0.084 4.427 4.340 0.005 0.000 0.214 241 L C 1.089 177.879 176.870 -0.133 0.000 1.120 241 L CA 0.902 55.677 54.840 -0.109 0.000 0.799 241 L CB -0.219 41.838 42.059 -0.003 0.000 0.925 241 L HN 0.484 nan 8.230 nan 0.000 0.446 242 Q N -0.818 118.914 119.800 -0.114 0.000 2.226 242 Q HA 0.201 4.544 4.340 0.005 0.000 0.256 242 Q C 0.053 175.942 176.000 -0.186 0.000 0.962 242 Q CA -0.222 55.511 55.803 -0.116 0.000 0.887 242 Q CB 2.002 30.706 28.738 -0.056 0.000 1.282 242 Q HN -0.133 nan 8.270 nan 0.000 0.449 243 S N 1.360 116.944 115.700 -0.194 0.000 2.449 243 S HA 0.077 4.550 4.470 0.005 0.000 0.237 243 S C -0.009 174.527 174.600 -0.107 0.000 1.214 243 S CA -0.455 57.585 58.200 -0.266 0.000 1.226 243 S CB -0.374 62.611 63.200 -0.359 0.000 0.904 243 S HN 0.630 nan 8.310 nan 0.000 0.490 244 N N 0.675 119.344 118.700 -0.051 0.000 2.203 244 N HA 0.133 4.876 4.740 0.005 0.000 0.207 244 N C -0.363 175.171 175.510 0.040 0.000 1.130 244 N CA -0.344 52.707 53.050 0.002 0.000 0.861 244 N CB 0.174 38.659 38.487 -0.004 0.000 1.005 244 N HN 0.116 nan 8.380 nan 0.000 0.507 245 K N 0.991 121.430 120.400 0.065 0.000 2.110 245 K HA 0.245 4.568 4.320 0.005 0.000 0.263 245 K C 0.210 176.900 176.600 0.150 0.000 0.975 245 K CA -0.518 55.829 56.287 0.099 0.000 0.895 245 K CB 1.372 33.934 32.500 0.104 0.000 1.060 245 K HN 0.076 nan 8.250 nan 0.000 0.448 246 E N 3.222 123.488 120.200 0.109 0.000 2.415 246 E HA 0.018 4.371 4.350 0.005 0.000 0.263 246 E C -1.921 174.715 176.600 0.061 0.000 0.995 246 E CA -1.466 54.975 56.400 0.070 0.000 0.915 246 E CB 0.177 29.900 29.700 0.038 0.000 0.951 246 E HN 0.220 nan 8.360 nan 0.000 0.449 247 P HA 0.048 nan 4.420 nan 0.000 0.237 247 P C 0.869 178.088 177.300 -0.134 0.000 1.788 247 P CA -0.014 62.966 63.100 -0.200 0.000 1.061 247 P CB 0.082 31.399 31.700 -0.639 0.000 1.967 248 V N 2.422 122.291 119.914 -0.075 0.000 2.380 248 V HA -0.225 3.898 4.120 0.005 0.000 0.251 248 V C 2.791 178.793 176.094 -0.154 0.000 1.063 248 V CA 2.644 64.828 62.300 -0.193 0.000 1.055 248 V CB -1.566 29.919 31.823 -0.564 0.000 0.657 248 V HN 0.431 nan 8.190 nan 0.000 0.455 249 G N -0.708 108.147 108.800 0.091 0.000 2.479 249 G HA2 -0.257 3.705 3.960 0.005 0.000 0.220 249 G HA3 -0.257 3.705 3.960 0.005 0.000 0.220 249 G C 1.576 176.354 174.900 -0.203 0.000 1.115 249 G CA 0.776 45.938 45.100 0.104 0.000 0.757 249 G HN 0.540 nan 8.290 nan 0.000 0.560 250 I N 0.265 120.718 120.570 -0.195 0.000 2.756 250 I HA -0.012 4.161 4.170 0.005 0.000 0.262 250 I C 2.327 178.233 176.117 -0.351 0.000 1.225 250 I CA 0.284 61.465 61.300 -0.198 0.000 1.472 250 I CB 0.095 37.984 38.000 -0.185 0.000 1.094 250 I HN 0.143 nan 8.210 nan 0.000 0.454 251 L N 0.164 121.071 121.223 -0.526 0.000 2.191 251 L HA -0.195 4.148 4.340 0.005 0.000 0.212 251 L C 2.483 178.559 176.870 -1.324 0.000 1.103 251 L CA 1.772 56.154 54.840 -0.764 0.000 0.769 251 L CB -0.988 40.592 42.059 -0.799 0.000 0.908 251 L HN 0.419 nan 8.230 nan 0.000 0.438 252 T N -4.138 109.573 114.554 -1.405 0.000 3.113 252 T HA -0.075 4.278 4.350 0.005 0.000 0.263 252 T C 1.698 176.022 174.700 -0.627 0.000 1.143 252 T CA 0.866 62.139 62.100 -1.378 0.000 1.090 252 T CB -0.259 68.007 68.868 -1.003 0.000 0.922 252 T HN 0.416 nan 8.240 nan 0.000 0.521 253 S N -0.222 115.206 115.700 -0.454 0.000 2.556 253 S HA 0.198 4.671 4.470 0.005 0.000 0.216 253 S C 0.769 175.196 174.600 -0.288 0.000 0.970 253 S CA -0.697 57.276 58.200 -0.379 0.000 0.912 253 S CB -0.348 62.647 63.200 -0.343 0.000 0.790 253 S HN 0.388 nan 8.310 nan 0.000 0.504 254 N N 1.841 120.383 118.700 -0.264 0.000 2.379 254 N HA 0.179 4.922 4.740 0.005 0.000 0.260 254 N C -0.360 175.147 175.510 -0.006 0.000 1.254 254 N CA -0.332 52.657 53.050 -0.101 0.000 0.958 254 N CB 0.412 38.867 38.487 -0.053 0.000 1.208 254 N HN 0.472 nan 8.380 nan 0.000 0.532 255 H N 0.820 119.865 119.070 -0.042 0.000 3.038 255 H HA 0.014 4.573 4.556 0.005 0.000 0.338 255 H C 1.178 176.515 175.328 0.015 0.000 1.041 255 H CA 0.259 56.281 56.048 -0.043 0.000 1.394 255 H CB 0.740 30.469 29.762 -0.054 0.000 1.357 255 H HN 0.327 nan 8.280 nan 0.000 0.600 256 R N 3.208 123.548 120.500 -0.266 0.000 2.120 256 R HA -0.131 4.212 4.340 0.005 0.000 0.234 256 R C 1.400 177.754 176.300 0.090 0.000 1.123 256 R CA 1.073 57.138 56.100 -0.058 0.000 0.975 256 R CB -0.634 29.556 30.300 -0.185 0.000 0.866 256 R HN 0.678 nan 8.270 nan 0.000 0.446 257 N N -0.065 118.807 118.700 0.286 0.000 2.142 257 N HA -0.078 4.665 4.740 0.005 0.000 0.186 257 N C 1.557 177.169 175.510 0.170 0.000 1.023 257 N CA 1.702 54.885 53.050 0.222 0.000 0.852 257 N CB -0.440 38.185 38.487 0.231 0.000 0.998 257 N HN 0.173 nan 8.380 nan 0.000 0.424 258 T N -0.178 114.509 114.554 0.222 0.000 2.777 258 T HA -0.132 4.221 4.350 0.005 0.000 0.266 258 T C 1.531 176.379 174.700 0.246 0.000 1.040 258 T CA 0.747 62.946 62.100 0.165 0.000 1.141 258 T CB -0.345 68.602 68.868 0.131 0.000 0.868 258 T HN 0.476 nan 8.240 nan 0.000 0.444 259 W N 1.706 123.019 121.300 0.022 0.000 2.388 259 W HA -0.054 4.608 4.660 0.005 0.000 0.294 259 W C 2.477 179.025 176.519 0.049 0.000 1.212 259 W CA 0.516 57.865 57.345 0.006 0.000 1.271 259 W CB -0.121 29.308 29.460 -0.052 0.000 1.126 259 W HN 0.289 nan 8.180 nan 0.000 0.535 260 A N 1.046 123.855 122.820 -0.019 0.000 1.908 260 A HA -0.291 4.032 4.320 0.005 0.000 0.218 260 A C 1.970 179.520 177.584 -0.057 0.000 1.181 260 A CA 2.169 54.108 52.037 -0.162 0.000 0.627 260 A CB -0.973 17.979 19.000 -0.080 0.000 0.818 260 A HN 0.392 nan 8.150 nan 0.000 0.445 261 K N -0.579 119.838 120.400 0.027 0.000 2.031 261 K HA 0.003 4.326 4.320 0.005 0.000 0.205 261 K C 2.169 178.809 176.600 0.066 0.000 1.049 261 K CA 1.087 57.399 56.287 0.043 0.000 0.939 261 K CB -0.315 32.216 32.500 0.051 0.000 0.717 261 K HN 0.346 nan 8.250 nan 0.000 0.438 262 A N 0.309 123.215 122.820 0.143 0.000 1.972 262 A HA -0.184 4.139 4.320 0.005 0.000 0.219 262 A C 2.024 179.706 177.584 0.163 0.000 1.169 262 A CA 1.286 53.452 52.037 0.214 0.000 0.635 262 A CB -0.794 18.438 19.000 0.387 0.000 0.810 262 A HN 0.592 nan 8.150 nan 0.000 0.446 263 Y N 1.230 121.369 120.300 -0.268 0.000 2.114 263 Y HA -0.223 4.330 4.550 0.005 0.000 0.284 263 Y C 2.369 178.138 175.900 -0.219 0.000 1.143 263 Y CA 2.063 59.807 58.100 -0.593 0.000 1.135 263 Y CB -0.314 37.404 38.460 -1.237 0.000 0.980 263 Y HN 0.434 nan 8.280 nan 0.000 0.499 264 N N 0.648 119.323 118.700 -0.042 0.000 2.149 264 N HA -0.262 4.481 4.740 0.005 0.000 0.188 264 N C 1.536 176.996 175.510 -0.084 0.000 1.019 264 N CA 1.749 54.764 53.050 -0.058 0.000 0.857 264 N CB -0.503 37.993 38.487 0.017 0.000 0.997 264 N HN 0.529 nan 8.380 nan 0.000 0.426 265 N N 0.338 119.016 118.700 -0.037 0.000 2.216 265 N HA -0.092 4.651 4.740 0.005 0.000 0.183 265 N C 1.842 177.343 175.510 -0.016 0.000 1.017 265 N CA 0.488 53.532 53.050 -0.011 0.000 0.861 265 N CB -0.334 38.168 38.487 0.025 0.000 0.986 265 N HN 0.167 nan 8.380 nan 0.000 0.428 266 L N 1.205 122.419 121.223 -0.016 0.000 2.042 266 L HA -0.020 4.323 4.340 0.005 0.000 0.210 266 L C 1.671 178.526 176.870 -0.024 0.000 1.076 266 L CA 1.528 56.383 54.840 0.025 0.000 0.749 266 L CB -0.624 41.495 42.059 0.101 0.000 0.893 266 L HN 0.476 nan 8.230 nan 0.000 0.432 267 I N -4.376 116.092 120.570 -0.169 0.000 3.646 267 I HA -0.006 4.167 4.170 0.005 0.000 0.301 267 I C 1.754 177.814 176.117 -0.096 0.000 1.276 267 I CA 0.305 61.506 61.300 -0.165 0.000 1.254 267 I CB -0.563 37.238 38.000 -0.333 0.000 1.020 267 I HN 0.123 nan 8.210 nan 0.000 0.473 268 K N 1.327 121.690 120.400 -0.062 0.000 2.148 268 K HA -0.100 4.223 4.320 0.005 0.000 0.204 268 K C 0.464 177.049 176.600 -0.025 0.000 1.050 268 K CA 1.022 57.287 56.287 -0.036 0.000 0.942 268 K CB -0.230 32.258 32.500 -0.020 0.000 0.724 268 K HN 0.434 nan 8.250 nan 0.000 0.446 269 D N 0.910 121.300 120.400 -0.016 0.000 2.312 269 D HA -0.015 4.628 4.640 0.005 0.000 0.252 269 D C 0.929 177.213 176.300 -0.028 0.000 1.150 269 D CA -0.163 53.830 54.000 -0.011 0.000 0.870 269 D CB 1.015 41.821 40.800 0.009 0.000 1.153 269 D HN 0.060 nan 8.370 nan 0.000 0.457 270 K N 2.063 122.443 120.400 -0.033 0.000 2.103 270 K HA -0.156 4.167 4.320 0.005 0.000 0.207 270 K C 1.446 178.005 176.600 -0.069 0.000 1.048 270 K CA 1.064 57.323 56.287 -0.046 0.000 0.930 270 K CB -0.350 32.126 32.500 -0.040 0.000 0.716 270 K HN 0.285 nan 8.250 nan 0.000 0.444 271 V N 2.494 122.364 119.914 -0.074 0.000 2.307 271 V HA -0.234 3.889 4.120 0.005 0.000 0.245 271 V C 1.826 177.819 176.094 -0.169 0.000 1.045 271 V CA 2.021 64.250 62.300 -0.119 0.000 1.024 271 V CB -0.756 31.001 31.823 -0.109 0.000 0.651 271 V HN 0.411 nan 8.190 nan 0.000 0.449 272 N N 0.214 118.853 118.700 -0.102 0.000 2.149 272 N HA -0.184 4.559 4.740 0.005 0.000 0.188 272 N C 1.931 177.400 175.510 -0.069 0.000 1.019 272 N CA 1.450 54.466 53.050 -0.056 0.000 0.857 272 N CB -0.469 38.100 38.487 0.138 0.000 0.997 272 N HN 0.438 nan 8.380 nan 0.000 0.426 273 R N 1.060 121.516 120.500 -0.072 0.000 2.092 273 R HA -0.069 4.274 4.340 0.005 0.000 0.231 273 R C 2.003 178.244 176.300 -0.098 0.000 1.119 273 R CA 1.271 57.324 56.100 -0.077 0.000 0.970 273 R CB -0.037 30.224 30.300 -0.066 0.000 0.864 273 R HN 0.345 nan 8.270 nan 0.000 0.440 274 E N -0.392 119.730 120.200 -0.130 0.000 2.072 274 E HA -0.145 4.208 4.350 0.005 0.000 0.191 274 E C 1.645 178.113 176.600 -0.219 0.000 0.985 274 E CA 1.527 57.835 56.400 -0.153 0.000 0.801 274 E CB 0.045 29.652 29.700 -0.154 0.000 0.750 274 E HN 0.261 nan 8.360 nan 0.000 0.452 275 S N 0.065 115.574 115.700 -0.318 0.000 2.356 275 S HA -0.135 4.338 4.470 0.005 0.000 0.223 275 S C 2.030 176.409 174.600 -0.367 0.000 1.032 275 S CA 1.154 59.078 58.200 -0.461 0.000 1.005 275 S CB -0.163 62.474 63.200 -0.938 0.000 0.867 275 S HN 0.161 nan 8.310 nan 0.000 0.449 276 V N 2.807 122.587 119.914 -0.224 0.000 2.343 276 V HA -0.203 3.920 4.120 0.005 0.000 0.247 276 V C 2.257 178.260 176.094 -0.153 0.000 1.051 276 V CA 1.731 63.930 62.300 -0.169 0.000 1.036 276 V CB -0.816 31.052 31.823 0.076 0.000 0.654 276 V HN 0.595 nan 8.190 nan 0.000 0.451 277 N N -0.353 118.285 118.700 -0.103 0.000 2.104 277 N HA -0.222 4.521 4.740 0.005 0.000 0.190 277 N C 2.143 177.560 175.510 -0.155 0.000 1.024 277 N CA 1.608 54.609 53.050 -0.081 0.000 0.853 277 N CB -0.024 38.421 38.487 -0.071 0.000 1.008 277 N HN 0.440 nan 8.380 nan 0.000 0.424 278 S N 0.504 116.092 115.700 -0.186 0.000 2.368 278 S HA -0.046 4.427 4.470 0.005 0.000 0.225 278 S C 2.036 176.599 174.600 -0.062 0.000 1.030 278 S CA 0.686 58.796 58.200 -0.149 0.000 0.999 278 S CB -0.236 62.824 63.200 -0.234 0.000 0.844 278 S HN 0.333 nan 8.310 nan 0.000 0.459 279 I N 1.258 121.688 120.570 -0.232 0.000 2.179 279 I HA -0.214 3.959 4.170 0.005 0.000 0.242 279 I C 2.780 178.780 176.117 -0.196 0.000 1.088 279 I CA 1.415 62.529 61.300 -0.311 0.000 1.357 279 I CB -0.454 37.047 38.000 -0.832 0.000 1.051 279 I HN 0.414 nan 8.210 nan 0.000 0.409 280 Q N 0.692 120.401 119.800 -0.151 0.000 2.124 280 Q HA -0.213 4.130 4.340 0.005 0.000 0.202 280 Q C 2.077 178.065 176.000 -0.019 0.000 0.977 280 Q CA 1.326 57.148 55.803 0.031 0.000 0.850 280 Q CB -0.118 28.721 28.738 0.168 0.000 0.901 280 Q HN 0.497 nan 8.270 nan 0.000 0.429 281 K N 0.916 121.143 120.400 -0.288 0.000 2.243 281 K HA 0.013 4.336 4.320 0.005 0.000 0.201 281 K C 0.898 177.291 176.600 -0.345 0.000 1.051 281 K CA 0.358 56.283 56.287 -0.602 0.000 0.970 281 K CB 0.131 32.172 32.500 -0.764 0.000 0.755 281 K HN 0.134 nan 8.250 nan 0.000 0.465 282 S N 0.907 116.428 115.700 -0.298 0.000 2.561 282 S HA -0.035 4.438 4.470 0.005 0.000 0.294 282 S C 1.279 175.713 174.600 -0.276 0.000 1.294 282 S CA -0.262 57.632 58.200 -0.510 0.000 1.055 282 S CB 0.282 63.330 63.200 -0.253 0.000 0.819 282 S HN 0.118 nan 8.310 nan 0.000 0.503 283 I N 1.266 121.629 120.570 -0.345 0.000 2.208 283 I HA -0.047 4.126 4.170 0.005 0.000 0.245 283 I C 0.698 176.903 176.117 0.145 0.000 1.097 283 I CA 1.434 62.679 61.300 -0.092 0.000 1.363 283 I CB -0.483 37.445 38.000 -0.120 0.000 1.051 283 I HN 0.820 nan 8.210 nan 0.000 0.413 284 F N -3.109 116.876 119.950 0.058 0.000 2.900 284 F HA 0.508 5.038 4.527 0.004 0.000 0.321 284 F C -0.985 174.912 175.800 0.161 0.000 1.160 284 F CA -1.255 56.838 58.000 0.155 0.000 0.890 284 F CB 0.727 39.903 39.000 0.293 0.000 1.334 284 F HN -0.523 nan 8.300 nan 0.000 0.459 285 T N 1.598 116.455 114.554 0.506 0.000 2.829 285 T HA 0.690 5.043 4.350 0.005 0.000 0.280 285 T C -1.217 173.783 174.700 0.501 0.000 0.999 285 T CA -0.661 61.664 62.100 0.375 0.000 0.983 285 T CB 1.895 70.955 68.868 0.320 0.000 0.968 285 T HN 0.604 nan 8.240 nan 0.000 0.446 286 V N 2.407 122.543 119.914 0.369 0.000 2.448 286 V HA 0.359 4.482 4.120 0.005 0.000 0.295 286 V C -0.291 175.943 176.094 0.233 0.000 1.025 286 V CA -0.836 61.669 62.300 0.342 0.000 0.859 286 V CB 1.339 33.326 31.823 0.273 0.000 0.988 286 V HN 1.066 nan 8.190 nan 0.000 0.431 287 C N 6.398 125.833 119.300 0.224 0.000 2.264 287 C HA 0.551 5.014 4.460 0.005 0.000 0.324 287 C C 0.276 175.384 174.990 0.196 0.000 1.267 287 C CA -0.937 58.183 59.018 0.169 0.000 1.618 287 C CB -0.224 27.600 27.740 0.140 0.000 2.278 287 C HN 0.713 nan 8.230 nan 0.000 0.499 288 L N 3.942 125.284 121.223 0.198 0.000 2.288 288 L HA 0.279 4.622 4.340 0.005 0.000 0.283 288 L C -0.163 176.873 176.870 0.276 0.000 1.072 288 L CA 0.096 55.096 54.840 0.266 0.000 0.862 288 L CB -0.114 42.118 42.059 0.287 0.000 1.245 288 L HN 0.614 nan 8.230 nan 0.000 0.432 289 D N 2.754 123.305 120.400 0.252 0.000 2.344 289 D HA 0.181 4.824 4.640 0.005 0.000 0.244 289 D C 0.248 176.683 176.300 0.224 0.000 1.134 289 D CA -0.180 53.946 54.000 0.210 0.000 0.930 289 D CB 1.068 41.993 40.800 0.209 0.000 1.175 289 D HN 0.395 nan 8.370 nan 0.000 0.437 290 K N 0.126 120.615 120.400 0.149 0.000 2.090 290 K HA 0.266 4.589 4.320 0.005 0.000 0.249 290 K C 0.157 176.871 176.600 0.190 0.000 0.995 290 K CA -0.884 55.485 56.287 0.137 0.000 0.914 290 K CB 1.033 33.536 32.500 0.005 0.000 1.057 290 K HN 0.303 nan 8.250 nan 0.000 0.462 291 Q N 1.126 121.040 119.800 0.189 0.000 2.361 291 Q HA 0.128 4.471 4.340 0.005 0.000 0.276 291 Q C -0.595 175.527 176.000 0.202 0.000 1.022 291 Q CA -0.523 55.394 55.803 0.189 0.000 0.898 291 Q CB 0.760 29.598 28.738 0.166 0.000 1.246 291 Q HN 0.546 nan 8.270 nan 0.000 0.410 292 V N 0.804 120.844 119.914 0.210 0.000 3.001 292 V HA 0.668 4.791 4.120 0.005 0.000 0.314 292 V C -2.510 173.701 176.094 0.195 0.000 1.099 292 V CA -2.309 60.150 62.300 0.265 0.000 0.989 292 V CB 0.919 32.880 31.823 0.231 0.000 1.040 292 V HN 0.799 nan 8.190 nan 0.000 0.434 293 P HA 0.212 nan 4.420 nan 0.000 0.265 293 P C -0.305 177.039 177.300 0.073 0.000 1.187 293 P CA -0.048 63.137 63.100 0.142 0.000 0.766 293 P CB 0.316 32.122 31.700 0.178 0.000 0.820 294 R N 1.831 122.360 120.500 0.048 0.000 2.641 294 R HA 0.368 4.711 4.340 0.005 0.000 0.269 294 R C -0.337 175.945 176.300 -0.029 0.000 1.074 294 R CA -0.399 55.710 56.100 0.016 0.000 1.133 294 R CB 0.279 30.579 30.300 -0.000 0.000 1.029 294 R HN 0.389 nan 8.270 nan 0.000 0.488 295 V N -0.070 119.809 119.914 -0.058 0.000 3.141 295 V HA 0.535 4.658 4.120 0.005 0.000 0.312 295 V C -0.328 175.721 176.094 -0.075 0.000 1.157 295 V CA -0.965 61.253 62.300 -0.137 0.000 1.041 295 V CB 1.738 33.315 31.823 -0.409 0.000 1.071 295 V HN 0.962 nan 8.190 nan 0.000 0.441 296 S N 0.376 116.035 115.700 -0.068 0.000 2.558 296 S HA 0.073 4.546 4.470 0.005 0.000 0.288 296 S C 0.556 175.153 174.600 -0.005 0.000 1.318 296 S CA 0.229 58.411 58.200 -0.031 0.000 1.056 296 S CB 0.356 63.549 63.200 -0.012 0.000 0.853 296 S HN 0.825 nan 8.310 nan 0.000 0.505 297 D N 1.662 122.051 120.400 -0.018 0.000 2.221 297 D HA -0.145 4.498 4.640 0.005 0.000 0.204 297 D C 1.531 177.863 176.300 0.054 0.000 0.982 297 D CA 1.499 55.495 54.000 -0.007 0.000 0.857 297 D CB -0.314 40.455 40.800 -0.053 0.000 0.934 297 D HN 0.885 nan 8.370 nan 0.000 0.475 298 D N 0.669 121.096 120.400 0.043 0.000 2.312 298 D HA -0.105 4.538 4.640 0.005 0.000 0.211 298 D C 1.695 178.048 176.300 0.088 0.000 0.964 298 D CA 0.526 54.562 54.000 0.060 0.000 0.877 298 D CB -0.068 40.760 40.800 0.046 0.000 0.924 298 D HN 0.300 nan 8.370 nan 0.000 0.515 299 V N -3.512 116.462 119.914 0.101 0.000 3.346 299 V HA 0.222 4.345 4.120 0.005 0.000 0.309 299 V C 1.806 178.011 176.094 0.185 0.000 1.457 299 V CA -0.686 61.700 62.300 0.143 0.000 1.069 299 V CB -0.840 31.085 31.823 0.170 0.000 0.944 299 V HN -0.064 nan 8.190 nan 0.000 0.449 300 Y N 2.574 122.879 120.300 0.008 0.000 2.049 300 Y HA -0.155 4.398 4.550 0.005 0.000 0.277 300 Y C 2.706 178.625 175.900 0.031 0.000 1.143 300 Y CA 2.515 60.609 58.100 -0.011 0.000 1.115 300 Y CB -0.183 38.256 38.460 -0.035 0.000 0.975 300 Y HN 0.154 nan 8.280 nan 0.000 0.487 301 R N 0.015 120.472 120.500 -0.071 0.000 2.117 301 R HA -0.202 4.140 4.340 0.005 0.000 0.243 301 R C 1.881 178.062 176.300 -0.199 0.000 1.143 301 R CA 1.436 57.428 56.100 -0.181 0.000 0.968 301 R CB -0.394 29.891 30.300 -0.024 0.000 0.863 301 R HN 0.443 nan 8.270 nan 0.000 0.444 302 N N -0.039 118.602 118.700 -0.099 0.000 2.120 302 N HA -0.141 4.602 4.740 0.005 0.000 0.188 302 N C 1.543 176.926 175.510 -0.212 0.000 1.024 302 N CA 1.389 54.352 53.050 -0.144 0.000 0.852 302 N CB -0.412 38.041 38.487 -0.057 0.000 1.003 302 N HN 0.357 nan 8.380 nan 0.000 0.424 303 H N -0.211 118.721 119.070 -0.229 0.000 2.389 303 H HA 0.088 4.647 4.556 0.005 0.000 0.299 303 H C 2.014 177.162 175.328 -0.300 0.000 1.081 303 H CA 0.745 56.654 56.048 -0.232 0.000 1.345 303 H CB -0.113 29.536 29.762 -0.187 0.000 1.393 303 H HN -0.060 nan 8.280 nan 0.000 0.520 304 V N 0.466 120.204 119.914 -0.294 0.000 2.358 304 V HA -0.244 3.879 4.120 0.005 0.000 0.246 304 V C 2.544 178.493 176.094 -0.241 0.000 1.047 304 V CA 1.570 63.691 62.300 -0.298 0.000 1.035 304 V CB -0.977 30.598 31.823 -0.414 0.000 0.658 304 V HN 0.567 nan 8.190 nan 0.000 0.452 305 A N 0.593 123.191 122.820 -0.370 0.000 1.933 305 A HA -0.112 4.211 4.320 0.005 0.000 0.218 305 A C 2.414 179.705 177.584 -0.489 0.000 1.175 305 A CA 1.978 53.617 52.037 -0.662 0.000 0.628 305 A CB -1.175 17.177 19.000 -1.081 0.000 0.814 305 A HN 0.528 nan 8.150 nan 0.000 0.444 306 G N -0.754 107.784 108.800 -0.437 0.000 2.418 306 G HA2 -0.113 3.850 3.960 0.005 0.000 0.217 306 G HA3 -0.113 3.850 3.960 0.005 0.000 0.217 306 G C 1.061 175.580 174.900 -0.635 0.000 1.158 306 G CA 0.854 45.602 45.100 -0.587 0.000 0.771 306 G HN 0.708 nan 8.290 nan 0.000 0.545 310 H N -2.177 116.960 119.070 0.111 0.000 3.535 310 H HA 0.553 5.112 4.556 0.005 0.000 0.260 310 H C 1.254 176.701 175.328 0.198 0.000 1.173 310 H CA 0.592 56.668 56.048 0.046 0.000 1.168 310 H CB 1.264 30.966 29.762 -0.100 0.000 1.568 310 H HN 0.381 nan 8.280 nan 0.000 0.602 311 G N 0.769 109.691 108.800 0.204 0.000 2.213 311 G HA2 -0.240 3.723 3.960 0.005 0.000 0.236 311 G HA3 -0.240 3.723 3.960 0.005 0.000 0.236 311 G C 1.322 176.391 174.900 0.283 0.000 0.991 311 G CA 0.699 45.960 45.100 0.268 0.000 0.629 311 G HN 1.356 nan 8.290 nan 0.000 0.517 312 G N -1.076 107.979 108.800 0.426 0.000 2.217 312 G HA2 0.454 4.417 3.960 0.005 0.000 0.246 312 G HA3 0.454 4.417 3.960 0.005 0.000 0.246 312 G C 1.453 176.562 174.900 0.348 0.000 0.990 312 G CA 0.844 46.111 45.100 0.278 0.000 0.627 312 G HN 2.965 nan 8.290 nan 0.000 0.522 313 G N -1.707 107.309 108.800 0.360 0.000 2.357 313 G HA2 0.449 4.412 3.960 0.005 0.000 0.643 313 G HA3 0.449 4.412 3.960 0.005 0.000 0.643 313 G C 0.849 175.888 174.900 0.230 0.000 1.358 313 G CA 0.905 46.180 45.100 0.292 0.000 0.986 313 G HN 1.787 nan 8.290 nan 0.000 0.620 314 S N -0.492 115.260 115.700 0.086 0.000 2.419 314 S HA -0.154 4.319 4.470 0.005 0.000 0.235 314 S C 1.826 176.419 174.600 -0.011 0.000 1.019 314 S CA 1.946 60.140 58.200 -0.009 0.000 0.982 314 S CB -0.292 62.879 63.200 -0.049 0.000 0.789 314 S HN 1.184 nan 8.310 nan 0.000 0.490 315 K N -0.457 119.884 120.400 -0.099 0.000 2.404 315 K HA 0.266 4.589 4.320 0.005 0.000 0.194 315 K C 0.449 176.775 176.600 -0.456 0.000 1.023 315 K CA 0.025 56.133 56.287 -0.298 0.000 1.094 315 K CB -0.141 32.064 32.500 -0.492 0.000 0.841 315 K HN 0.454 nan 8.250 nan 0.000 0.523 316 F N 1.128 121.172 119.950 0.156 0.000 2.243 316 F HA 0.265 4.795 4.527 0.005 0.000 0.205 316 F C 1.473 177.402 175.800 0.215 0.000 1.141 316 F CA -0.667 57.428 58.000 0.160 0.000 1.193 316 F CB 0.053 39.137 39.000 0.140 0.000 1.576 316 F HN -0.134 nan 8.300 nan 0.000 0.484 317 N N -0.701 118.262 118.700 0.438 0.000 2.160 317 N HA 0.107 4.850 4.740 0.005 0.000 0.226 317 N C 0.934 176.610 175.510 0.276 0.000 1.256 317 N CA 0.242 53.496 53.050 0.341 0.000 0.890 317 N CB 0.781 39.426 38.487 0.263 0.000 1.116 317 N HN 0.070 nan 8.380 nan 0.000 0.517 318 S N 0.097 115.949 115.700 0.253 0.000 2.419 318 S HA -0.060 4.413 4.470 0.005 0.000 0.233 318 S C 1.892 176.548 174.600 0.093 0.000 1.016 318 S CA 1.138 59.474 58.200 0.227 0.000 0.974 318 S CB -0.076 63.238 63.200 0.189 0.000 0.786 318 S HN 0.493 nan 8.310 nan 0.000 0.492 319 G N 0.806 109.535 108.800 -0.118 0.000 2.813 319 G HA2 -0.036 3.927 3.960 0.005 0.000 0.209 319 G HA3 -0.036 3.927 3.960 0.005 0.000 0.209 319 G C 0.712 175.558 174.900 -0.090 0.000 1.150 319 G CA -0.159 44.696 45.100 -0.409 0.000 0.785 319 G HN 0.397 nan 8.290 nan 0.000 0.535 320 N N 0.768 119.558 118.700 0.151 0.000 2.802 320 N HA 0.183 4.926 4.740 0.005 0.000 0.288 320 N C -0.005 175.508 175.510 0.006 0.000 1.268 320 N CA -0.131 53.000 53.050 0.136 0.000 1.035 320 N CB -0.046 38.552 38.487 0.185 0.000 1.353 320 N HN 0.097 nan 8.380 nan 0.000 0.522 321 R N -0.528 119.972 120.500 0.001 0.000 2.752 321 R HA 0.315 4.658 4.340 0.005 0.000 0.271 321 R C -1.535 174.866 176.300 0.168 0.000 1.026 321 R CA -0.650 55.384 56.100 -0.110 0.000 0.901 321 R CB 1.166 31.034 30.300 -0.720 0.000 1.243 321 R HN 0.214 nan 8.270 nan 0.000 0.463 322 W N 2.797 124.021 121.300 -0.127 0.000 2.451 322 W HA 0.265 4.928 4.660 0.005 0.000 0.285 322 W C -0.814 175.656 176.519 -0.082 0.000 1.024 322 W CA -0.686 56.665 57.345 0.009 0.000 1.421 322 W CB 0.362 29.909 29.460 0.146 0.000 1.319 322 W HN 0.649 nan 8.180 nan 0.000 0.366 323 F N 1.470 121.363 119.950 -0.096 0.000 2.583 323 F HA -0.161 4.369 4.527 0.005 0.000 0.297 323 F C 1.815 177.616 175.800 0.002 0.000 1.131 323 F CA 1.080 59.049 58.000 -0.051 0.000 1.467 323 F CB -0.031 38.889 39.000 -0.134 0.000 1.097 323 F HN 0.035 nan 8.300 nan 0.000 0.586 324 D N -0.046 120.435 120.400 0.136 0.000 2.277 324 D HA -0.063 4.580 4.640 0.005 0.000 0.208 324 D C 1.067 177.576 176.300 0.349 0.000 0.962 324 D CA 0.632 54.790 54.000 0.264 0.000 0.865 324 D CB -0.117 40.904 40.800 0.367 0.000 0.939 324 D HN 0.008 nan 8.370 nan 0.000 0.510 325 K N 0.907 121.575 120.400 0.447 0.000 2.451 325 K HA 0.023 4.346 4.320 0.005 0.000 0.280 325 K C 1.072 177.814 176.600 0.237 0.000 1.020 325 K CA 0.281 56.782 56.287 0.357 0.000 1.008 325 K CB 0.602 33.320 32.500 0.362 0.000 0.917 325 K HN -0.218 nan 8.250 nan 0.000 0.478 326 T N 3.477 118.155 114.554 0.205 0.000 2.684 326 T HA -0.070 4.283 4.350 0.005 0.000 0.267 326 T C 0.345 175.123 174.700 0.131 0.000 1.036 326 T CA 1.140 63.335 62.100 0.158 0.000 1.148 326 T CB -0.074 68.877 68.868 0.138 0.000 0.863 326 T HN 0.401 nan 8.240 nan 0.000 0.436 327 L N 1.517 122.817 121.223 0.129 0.000 2.349 327 L HA 0.469 4.812 4.340 0.005 0.000 0.278 327 L C -0.585 176.312 176.870 0.045 0.000 0.996 327 L CA -0.534 54.313 54.840 0.012 0.000 0.825 327 L CB 1.860 43.936 42.059 0.029 0.000 1.243 327 L HN 0.072 nan 8.230 nan 0.000 0.412 328 Q N 3.522 123.257 119.800 -0.108 0.000 2.309 328 Q HA 0.496 4.839 4.340 0.005 0.000 0.270 328 Q C -1.476 174.425 176.000 -0.165 0.000 1.023 328 Q CA -0.531 55.275 55.803 0.006 0.000 0.758 328 Q CB 2.595 31.354 28.738 0.035 0.000 1.247 328 Q HN 0.374 nan 8.270 nan 0.000 0.455 329 F N 2.620 122.641 119.950 0.119 0.000 2.408 329 F HA 0.495 5.025 4.527 0.004 0.000 0.344 329 F C 0.202 176.081 175.800 0.132 0.000 1.112 329 F CA -0.606 57.447 58.000 0.088 0.000 1.096 329 F CB 0.946 39.960 39.000 0.024 0.000 1.129 329 F HN 0.313 nan 8.300 nan 0.000 0.486 330 I N 3.846 124.588 120.570 0.286 0.000 2.389 330 I HA 0.395 4.568 4.170 0.005 0.000 0.288 330 I C -1.073 175.227 176.117 0.304 0.000 0.999 330 I CA -0.847 60.604 61.300 0.252 0.000 1.129 330 I CB 1.722 39.834 38.000 0.188 0.000 1.288 330 I HN 0.180 nan 8.210 nan 0.000 0.444 331 V N 6.050 126.153 119.914 0.316 0.000 2.350 331 V HA 0.548 4.671 4.120 0.005 0.000 0.285 331 V C 0.546 176.856 176.094 0.360 0.000 1.014 331 V CA -0.565 61.969 62.300 0.389 0.000 0.831 331 V CB 1.271 33.329 31.823 0.391 0.000 1.000 331 V HN 0.839 nan 8.190 nan 0.000 0.433 332 A N 3.265 126.303 122.820 0.364 0.000 2.332 332 A HA 0.426 4.749 4.320 0.005 0.000 0.258 332 A C 1.310 179.143 177.584 0.416 0.000 1.087 332 A CA -0.152 52.078 52.037 0.321 0.000 0.802 332 A CB 0.465 19.602 19.000 0.228 0.000 1.042 332 A HN 0.818 nan 8.150 nan 0.000 0.489 333 E N 0.442 120.848 120.200 0.345 0.000 2.110 333 E HA -0.211 4.142 4.350 0.005 0.000 0.193 333 E C 0.634 177.445 176.600 0.351 0.000 0.988 333 E CA 1.774 58.394 56.400 0.366 0.000 0.804 333 E CB -0.068 29.806 29.700 0.291 0.000 0.745 333 E HN 0.796 nan 8.360 nan 0.000 0.458 334 D N -1.691 118.841 120.400 0.220 0.000 2.328 334 D HA 0.097 4.740 4.640 0.005 0.000 0.221 334 D C 1.228 177.430 176.300 -0.163 0.000 1.072 334 D CA 0.850 54.897 54.000 0.078 0.000 0.850 334 D CB 0.267 41.126 40.800 0.098 0.000 0.922 334 D HN 0.289 nan 8.370 nan 0.000 0.516 335 G N -0.584 107.998 108.800 -0.364 0.000 2.259 335 G HA2 -0.238 3.725 3.960 0.005 0.000 0.217 335 G HA3 -0.238 3.725 3.960 0.005 0.000 0.217 335 G C 0.447 175.103 174.900 -0.407 0.000 1.001 335 G CA 0.050 44.520 45.100 -1.050 0.000 0.627 335 G HN 0.389 nan 8.290 nan 0.000 0.501 336 S N 0.570 116.223 115.700 -0.078 0.000 2.579 336 S HA 0.550 5.023 4.470 0.005 0.000 0.275 336 S C 0.622 175.288 174.600 0.111 0.000 1.345 336 S CA 0.530 58.744 58.200 0.023 0.000 1.031 336 S CB 1.099 64.339 63.200 0.066 0.000 0.892 336 S HN 1.699 nan 8.310 nan 0.000 0.529 337 C N -0.268 119.106 119.300 0.123 0.000 3.288 337 C HA 1.049 5.512 4.460 0.005 0.000 0.318 337 C C 0.023 175.133 174.990 0.201 0.000 1.356 337 C CA -0.212 58.941 59.018 0.224 0.000 1.359 337 C CB 0.871 28.808 27.740 0.329 0.000 1.688 337 C HN 1.102 nan 8.230 nan 0.000 0.467 341 Y N 3.218 123.458 120.300 -0.101 0.000 2.499 341 Y HA 0.837 5.391 4.550 0.006 0.000 0.347 341 Y C -0.328 175.540 175.900 -0.054 0.000 0.987 341 Y CA -0.987 57.047 58.100 -0.110 0.000 1.044 341 Y CB 1.669 40.010 38.460 -0.198 0.000 1.245 341 Y HN 0.647 nan 8.280 nan 0.000 0.461 342 E N 2.541 122.792 120.200 0.085 0.000 2.223 342 E HA 0.016 4.369 4.350 0.005 0.000 0.282 342 E C 0.267 176.885 176.600 0.030 0.000 1.046 342 E CA 0.177 56.601 56.400 0.040 0.000 0.857 342 E CB 0.322 30.086 29.700 0.107 0.000 1.055 342 E HN 0.934 nan 8.360 nan 0.000 0.409 343 H N 3.686 122.662 119.070 -0.157 0.000 2.521 343 H HA -0.026 4.533 4.556 0.005 0.000 0.286 343 H C 1.392 176.362 175.328 -0.596 0.000 1.034 343 H CA 1.292 57.185 56.048 -0.257 0.000 1.278 343 H CB 0.377 29.985 29.762 -0.256 0.000 1.386 343 H HN 0.587 nan 8.280 nan 0.000 0.567 344 A N 0.351 122.942 122.820 -0.382 0.000 2.019 344 A HA -0.077 4.246 4.320 0.005 0.000 0.219 344 A C 2.655 180.117 177.584 -0.203 0.000 1.164 344 A CA 1.432 53.189 52.037 -0.466 0.000 0.644 344 A CB -0.601 18.316 19.000 -0.137 0.000 0.805 344 A HN 0.464 nan 8.150 nan 0.000 0.449 345 A N -1.056 121.715 122.820 -0.082 0.000 1.855 345 A HA 0.536 4.859 4.320 0.005 0.000 0.213 345 A C 1.285 178.846 177.584 -0.038 0.000 1.195 345 A CA 1.749 53.771 52.037 -0.025 0.000 0.610 345 A CB -0.453 18.554 19.000 0.013 0.000 0.837 345 A HN 1.528 nan 8.150 nan 0.000 0.444 346 A N -1.893 120.899 122.820 -0.048 0.000 2.515 346 A HA 0.630 4.953 4.320 0.005 0.000 0.299 346 A C -1.270 176.276 177.584 -0.062 0.000 1.179 346 A CA -0.696 51.289 52.037 -0.086 0.000 0.656 346 A CB 0.437 19.309 19.000 -0.213 0.000 1.306 346 A HN 0.077 nan 8.150 nan 0.000 0.459 347 E N -0.555 119.596 120.200 -0.080 0.000 2.302 347 E HA 0.452 4.805 4.350 0.005 0.000 0.255 347 E C 1.392 177.883 176.600 -0.181 0.000 1.099 347 E CA 0.075 56.473 56.400 -0.004 0.000 0.929 347 E CB 0.603 30.336 29.700 0.055 0.000 1.203 347 E HN 0.788 nan 8.360 nan 0.000 0.459 348 G N 0.970 109.733 108.800 -0.061 0.000 2.421 348 G HA2 -0.175 3.788 3.960 0.005 0.000 0.216 348 G HA3 -0.175 3.788 3.960 0.005 0.000 0.216 348 G C -1.062 173.740 174.900 -0.162 0.000 1.171 348 G CA 0.662 45.697 45.100 -0.109 0.000 0.775 348 G HN 0.363 nan 8.290 nan 0.000 0.543 349 P HA -0.088 nan 4.420 nan 0.000 0.214 349 P C -1.277 175.955 177.300 -0.112 0.000 1.163 349 P CA 1.947 64.998 63.100 -0.082 0.000 0.889 349 P CB -0.725 30.948 31.700 -0.045 0.000 0.790 350 P HA -0.130 nan 4.420 nan 0.000 0.216 350 P C 1.520 178.667 177.300 -0.253 0.000 1.150 350 P CA 1.188 64.063 63.100 -0.375 0.000 0.837 350 P CB -0.500 30.779 31.700 -0.703 0.000 0.786 351 I N -0.528 119.820 120.570 -0.370 0.000 2.179 351 I HA -0.148 4.025 4.170 0.005 0.000 0.242 351 I C 2.238 178.196 176.117 -0.266 0.000 1.088 351 I CA 1.753 62.797 61.300 -0.426 0.000 1.357 351 I CB -1.542 35.995 38.000 -0.772 0.000 1.051 351 I HN -0.062 nan 8.210 nan 0.000 0.409 352 V N -0.585 119.217 119.914 -0.186 0.000 2.970 352 V HA 0.025 4.148 4.120 0.005 0.000 0.260 352 V C 2.566 178.631 176.094 -0.048 0.000 1.100 352 V CA 1.183 63.424 62.300 -0.098 0.000 1.122 352 V CB -1.310 30.476 31.823 -0.061 0.000 0.721 352 V HN 0.257 nan 8.190 nan 0.000 0.483 353 A N 0.824 123.638 122.820 -0.011 0.000 1.898 353 A HA -0.018 4.305 4.320 0.005 0.000 0.216 353 A C 2.234 179.790 177.584 -0.047 0.000 1.181 353 A CA 1.890 53.977 52.037 0.084 0.000 0.620 353 A CB -0.494 18.683 19.000 0.295 0.000 0.819 353 A HN 0.607 nan 8.150 nan 0.000 0.442 354 L N -0.275 120.764 121.223 -0.307 0.000 2.056 354 L HA -0.107 4.236 4.340 0.005 0.000 0.207 354 L C 2.323 178.999 176.870 -0.323 0.000 1.078 354 L CA 1.392 55.750 54.840 -0.804 0.000 0.749 354 L CB -0.245 41.314 42.059 -0.833 0.000 0.901 354 L HN 0.193 nan 8.230 nan 0.000 0.433 355 V N 0.517 120.340 119.914 -0.152 0.000 2.287 355 V HA -0.320 3.803 4.120 0.005 0.000 0.248 355 V C 2.221 178.326 176.094 0.018 0.000 1.053 355 V CA 2.203 64.488 62.300 -0.026 0.000 1.027 355 V CB -0.710 31.105 31.823 -0.012 0.000 0.646 355 V HN 0.519 nan 8.190 nan 0.000 0.447 356 D N -1.288 119.126 120.400 0.024 0.000 2.123 356 D HA -0.185 4.458 4.640 0.005 0.000 0.196 356 D C 2.100 178.450 176.300 0.083 0.000 0.992 356 D CA 1.437 55.472 54.000 0.058 0.000 0.833 356 D CB -0.399 40.439 40.800 0.064 0.000 0.954 356 D HN 0.530 nan 8.370 nan 0.000 0.455 357 H N 0.725 119.810 119.070 0.024 0.000 2.357 357 H HA -0.024 4.535 4.556 0.004 0.000 0.301 357 H C 0.715 176.091 175.328 0.080 0.000 1.082 357 H CA 0.664 56.764 56.048 0.088 0.000 1.342 357 H CB -0.081 29.798 29.762 0.194 0.000 1.389 357 H HN -0.105 nan 8.280 nan 0.000 0.511 361 Y N 2.288 122.519 120.300 -0.114 0.000 2.242 361 Y HA -0.103 4.449 4.550 0.004 0.000 0.291 361 Y C 2.390 178.265 175.900 -0.041 0.000 1.137 361 Y CA 2.617 60.657 58.100 -0.101 0.000 1.181 361 Y CB -0.020 38.376 38.460 -0.107 0.000 0.989 361 Y HN 0.228 nan 8.280 nan 0.000 0.527 362 T N -2.710 111.967 114.554 0.204 0.000 3.113 362 T HA -0.075 4.278 4.350 0.005 0.000 0.263 362 T C 1.352 176.109 174.700 0.095 0.000 1.143 362 T CA 1.141 63.341 62.100 0.168 0.000 1.090 362 T CB -0.259 68.749 68.868 0.233 0.000 0.922 362 T HN 0.343 nan 8.240 nan 0.000 0.521 363 K N 0.372 120.793 120.400 0.035 0.000 2.353 363 K HA 0.221 4.544 4.320 0.005 0.000 0.195 363 K C 0.431 176.998 176.600 -0.055 0.000 1.031 363 K CA -0.122 56.170 56.287 0.008 0.000 1.079 363 K CB 0.453 32.964 32.500 0.017 0.000 0.857 363 K HN 0.334 nan 8.250 nan 0.000 0.535 364 K N 2.157 122.475 120.400 -0.136 0.000 2.355 364 K HA 0.113 4.436 4.320 0.005 0.000 0.270 364 K C -2.490 174.023 176.600 -0.144 0.000 1.003 364 K CA -1.575 54.600 56.287 -0.187 0.000 0.957 364 K CB 0.060 32.342 32.500 -0.364 0.000 0.939 364 K HN -0.179 nan 8.250 nan 0.000 0.482 365 P HA -0.025 nan 4.420 nan 0.000 0.267 365 P C -1.067 176.179 177.300 -0.089 0.000 1.205 365 P CA 0.139 63.191 63.100 -0.080 0.000 0.765 365 P CB 0.389 32.051 31.700 -0.064 0.000 0.828 366 E N 2.943 123.103 120.200 -0.066 0.000 1.985 366 E HA 0.085 4.438 4.350 0.005 0.000 0.268 366 E C 0.287 176.859 176.600 -0.046 0.000 1.219 366 E CA -0.199 56.166 56.400 -0.058 0.000 0.942 366 E CB 0.014 29.686 29.700 -0.046 0.000 1.045 366 E HN 0.383 nan 8.360 nan 0.000 0.413 367 L N 2.036 123.231 121.223 -0.046 0.000 2.464 367 L HA 0.082 4.425 4.340 0.005 0.000 0.224 367 L C 0.764 177.621 176.870 -0.021 0.000 1.219 367 L CA -0.651 54.170 54.840 -0.032 0.000 0.831 367 L CB -0.011 42.030 42.059 -0.030 0.000 1.284 367 L HN 0.321 nan 8.230 nan 0.000 0.522 368 V N -0.459 119.446 119.914 -0.015 0.000 2.788 368 V HA 0.077 4.200 4.120 0.005 0.000 0.307 368 V C -0.017 176.075 176.094 -0.004 0.000 1.069 368 V CA -0.394 61.900 62.300 -0.010 0.000 1.173 368 V CB 0.021 31.840 31.823 -0.007 0.000 0.925 368 V HN 0.580 nan 8.190 nan 0.000 0.492 369 R N 3.767 124.265 120.500 -0.003 0.000 2.275 369 R HA 0.387 4.730 4.340 0.005 0.000 0.326 369 R C 0.296 176.599 176.300 0.005 0.000 0.973 369 R CA -0.028 56.074 56.100 0.004 0.000 0.854 369 R CB 1.067 31.368 30.300 0.001 0.000 1.156 369 R HN 1.095 nan 8.270 nan 0.000 0.487 370 S N 3.003 118.708 115.700 0.009 0.000 2.559 370 S HA 0.167 4.640 4.470 0.005 0.000 0.282 370 S C -1.514 173.088 174.600 0.003 0.000 1.336 370 S CA -0.879 57.323 58.200 0.004 0.000 1.037 370 S CB -0.216 62.986 63.200 0.003 0.000 0.853 370 S HN 0.329 nan 8.310 nan 0.000 0.523 374 P HA 0.641 nan 4.420 nan 0.000 0.268 374 P C -1.015 176.320 177.300 0.058 0.000 1.205 374 P CA 0.027 63.147 63.100 0.033 0.000 0.771 374 P CB 0.349 32.062 31.700 0.022 0.000 0.858 375 L N 4.179 125.431 121.223 0.049 0.000 2.354 375 L HA 0.552 4.895 4.340 0.005 0.000 0.269 375 L C -1.730 175.157 176.870 0.029 0.000 1.005 375 L CA -1.952 52.920 54.840 0.053 0.000 0.819 375 L CB 1.796 43.879 42.059 0.040 0.000 1.311 375 L HN 0.382 nan 8.230 nan 0.000 0.423 379 K N 1.701 122.159 120.400 0.096 0.000 2.383 379 K HA 0.234 4.557 4.320 0.005 0.000 0.286 379 K C 0.105 176.707 176.600 0.003 0.000 1.051 379 K CA -0.418 55.890 56.287 0.035 0.000 0.974 379 K CB 1.068 33.535 32.500 -0.054 0.000 0.968 379 K HN 0.273 nan 8.250 nan 0.000 0.475 380 K N 4.657 124.988 120.400 -0.115 0.000 2.312 380 K HA 0.121 4.444 4.320 0.005 0.000 0.287 380 K C -0.575 175.798 176.600 -0.379 0.000 1.062 380 K CA -0.347 55.608 56.287 -0.553 0.000 0.934 380 K CB 0.389 32.582 32.500 -0.512 0.000 1.027 380 K HN 0.477 nan 8.250 nan 0.000 0.478 381 L N 6.071 127.062 121.223 -0.386 0.000 2.325 381 L HA 0.270 4.613 4.340 0.005 0.000 0.284 381 L C 0.609 177.249 176.870 -0.384 0.000 1.089 381 L CA -0.290 54.340 54.840 -0.349 0.000 0.836 381 L CB 0.579 42.444 42.059 -0.324 0.000 1.184 381 L HN 0.550 nan 8.230 nan 0.000 0.444 382 R N 2.704 122.978 120.500 -0.377 0.000 2.528 382 R HA 0.564 4.907 4.340 0.005 0.000 0.271 382 R C -1.209 174.808 176.300 -0.471 0.000 1.056 382 R CA -0.445 55.487 56.100 -0.281 0.000 1.117 382 R CB 1.145 31.348 30.300 -0.163 0.000 1.085 382 R HN 0.266 nan 8.270 nan 0.000 0.530 383 F N 0.722 120.665 119.950 -0.012 0.000 2.536 383 F HA 0.264 4.794 4.527 0.005 0.000 0.322 383 F C -0.181 175.626 175.800 0.012 0.000 1.144 383 F CA -0.979 57.026 58.000 0.009 0.000 0.924 383 F CB 1.577 40.608 39.000 0.051 0.000 1.181 383 F HN 0.266 nan 8.300 nan 0.000 0.438 384 N N 4.811 123.611 118.700 0.167 0.000 2.401 384 N HA 0.256 4.998 4.740 0.005 0.000 0.255 384 N C -0.460 175.121 175.510 0.118 0.000 1.110 384 N CA -0.152 52.960 53.050 0.102 0.000 0.949 384 N CB 1.075 39.593 38.487 0.052 0.000 1.110 384 N HN 0.308 nan 8.380 nan 0.000 0.490 385 I N 1.680 122.309 120.570 0.099 0.000 2.396 385 I HA 0.223 4.396 4.170 0.005 0.000 0.292 385 I C 1.273 177.421 176.117 0.053 0.000 0.999 385 I CA -0.364 60.983 61.300 0.078 0.000 1.310 385 I CB 0.700 38.741 38.000 0.067 0.000 1.404 385 I HN 0.385 nan 8.210 nan 0.000 0.496 386 T N 2.518 117.100 114.554 0.045 0.000 2.926 386 T HA 0.492 4.845 4.350 0.005 0.000 0.289 386 T C -2.202 172.514 174.700 0.028 0.000 1.054 386 T CA -1.853 60.267 62.100 0.033 0.000 1.015 386 T CB 2.051 70.938 68.868 0.031 0.000 1.167 386 T HN 0.204 nan 8.240 nan 0.000 0.526 387 P HA -0.063 nan 4.420 nan 0.000 0.216 387 P C 1.389 178.700 177.300 0.018 0.000 1.150 387 P CA 0.969 64.079 63.100 0.017 0.000 0.837 387 P CB 0.177 31.885 31.700 0.013 0.000 0.786 388 E N -0.371 119.842 120.200 0.021 0.000 2.051 388 E HA -0.160 4.193 4.350 0.005 0.000 0.192 388 E C 1.896 178.513 176.600 0.030 0.000 0.991 388 E CA 1.001 57.415 56.400 0.023 0.000 0.799 388 E CB -0.464 29.251 29.700 0.025 0.000 0.748 388 E HN 0.144 nan 8.360 nan 0.000 0.449 389 I N 0.805 121.396 120.570 0.035 0.000 2.315 389 I HA -0.241 3.932 4.170 0.005 0.000 0.248 389 I C 2.657 178.788 176.117 0.023 0.000 1.117 389 I CA 1.010 62.334 61.300 0.040 0.000 1.404 389 I CB -0.217 37.813 38.000 0.050 0.000 1.071 389 I HN 0.087 nan 8.210 nan 0.000 0.419 390 K N 1.145 121.556 120.400 0.018 0.000 2.097 390 K HA -0.255 4.068 4.320 0.005 0.000 0.206 390 K C 1.938 178.539 176.600 0.001 0.000 1.049 390 K CA 1.958 58.249 56.287 0.008 0.000 0.933 390 K CB -0.112 32.395 32.500 0.011 0.000 0.717 390 K HN 0.175 nan 8.250 nan 0.000 0.442 391 N N 1.004 119.708 118.700 0.006 0.000 2.120 391 N HA -0.161 4.582 4.740 0.005 0.000 0.188 391 N C 1.235 176.746 175.510 0.001 0.000 1.024 391 N CA 1.843 54.895 53.050 0.003 0.000 0.852 391 N CB -0.080 38.411 38.487 0.007 0.000 1.003 391 N HN 0.173 nan 8.380 nan 0.000 0.424 392 D N 0.122 120.530 120.400 0.013 0.000 2.144 392 D HA -0.107 4.536 4.640 0.005 0.000 0.199 392 D C 1.949 178.241 176.300 -0.013 0.000 0.984 392 D CA 0.804 54.815 54.000 0.019 0.000 0.834 392 D CB -0.184 40.651 40.800 0.059 0.000 0.955 392 D HN 0.431 nan 8.370 nan 0.000 0.465 393 I N 1.117 121.670 120.570 -0.028 0.000 2.226 393 I HA -0.203 3.970 4.170 0.005 0.000 0.245 393 I C 2.309 178.389 176.117 -0.062 0.000 1.100 393 I CA 0.919 62.181 61.300 -0.064 0.000 1.374 393 I CB -0.091 37.872 38.000 -0.063 0.000 1.057 393 I HN -0.090 nan 8.210 nan 0.000 0.413 394 E N 1.003 121.179 120.200 -0.040 0.000 2.077 394 E HA -0.182 4.171 4.350 0.005 0.000 0.193 394 E C 2.133 178.710 176.600 -0.038 0.000 0.989 394 E CA 0.993 57.371 56.400 -0.037 0.000 0.800 394 E CB -0.202 29.484 29.700 -0.023 0.000 0.746 394 E HN 0.362 nan 8.360 nan 0.000 0.452 395 K N 0.606 120.988 120.400 -0.031 0.000 2.097 395 K HA -0.036 4.287 4.320 0.005 0.000 0.206 395 K C 2.047 178.621 176.600 -0.045 0.000 1.049 395 K CA 1.035 57.304 56.287 -0.030 0.000 0.933 395 K CB -0.388 32.102 32.500 -0.017 0.000 0.717 395 K HN 0.083 nan 8.250 nan 0.000 0.442 396 A N 1.762 124.545 122.820 -0.061 0.000 1.930 396 A HA -0.164 4.159 4.320 0.005 0.000 0.217 396 A C 2.099 179.627 177.584 -0.093 0.000 1.175 396 A CA 1.470 53.451 52.037 -0.093 0.000 0.627 396 A CB -0.266 18.647 19.000 -0.145 0.000 0.815 396 A HN 0.261 nan 8.150 nan 0.000 0.443 397 K N -0.499 119.851 120.400 -0.083 0.000 2.026 397 K HA -0.189 4.134 4.320 0.005 0.000 0.208 397 K C 2.338 178.904 176.600 -0.056 0.000 1.048 397 K CA 1.755 57.998 56.287 -0.073 0.000 0.929 397 K CB -0.225 32.236 32.500 -0.065 0.000 0.713 397 K HN 0.606 nan 8.250 nan 0.000 0.439 398 Q N 0.510 120.282 119.800 -0.048 0.000 2.084 398 Q HA -0.197 4.146 4.340 0.005 0.000 0.202 398 Q C 1.999 177.973 176.000 -0.043 0.000 0.978 398 Q CA 1.745 57.524 55.803 -0.039 0.000 0.844 398 Q CB -0.212 28.507 28.738 -0.033 0.000 0.898 398 Q HN 0.291 nan 8.270 nan 0.000 0.426 399 N N 0.376 119.047 118.700 -0.049 0.000 2.084 399 N HA -0.189 4.554 4.740 0.005 0.000 0.190 399 N C 1.575 177.048 175.510 -0.061 0.000 1.030 399 N CA 0.809 53.831 53.050 -0.047 0.000 0.849 399 N CB -0.149 38.312 38.487 -0.044 0.000 1.012 399 N HN 0.139 nan 8.380 nan 0.000 0.423 400 L N 0.202 121.375 121.223 -0.084 0.000 2.083 400 L HA -0.003 4.340 4.340 0.005 0.000 0.209 400 L C 2.349 179.156 176.870 -0.105 0.000 1.083 400 L CA 1.608 56.380 54.840 -0.114 0.000 0.752 400 L CB -1.350 40.638 42.059 -0.119 0.000 0.899 400 L HN 0.253 nan 8.230 nan 0.000 0.433 401 S N -0.733 114.925 115.700 -0.069 0.000 2.370 401 S HA -0.118 4.355 4.470 0.005 0.000 0.226 401 S C 1.319 175.885 174.600 -0.057 0.000 1.033 401 S CA 0.734 58.903 58.200 -0.052 0.000 1.011 401 S CB -0.454 62.731 63.200 -0.026 0.000 0.852 401 S HN 0.345 nan 8.310 nan 0.000 0.457 405 Q N 1.065 120.814 119.800 -0.084 0.000 2.170 405 Q HA -0.258 4.085 4.340 0.005 0.000 0.203 405 Q C 1.060 177.057 176.000 -0.005 0.000 0.976 405 Q CA 2.184 57.967 55.803 -0.034 0.000 0.858 405 Q CB -0.058 28.670 28.738 -0.017 0.000 0.907 405 Q HN 0.387 nan 8.270 nan 0.000 0.433 406 D N -0.423 119.987 120.400 0.017 0.000 2.355 406 D HA -0.016 4.627 4.640 0.005 0.000 0.218 406 D C -0.477 175.925 176.300 0.170 0.000 1.004 406 D CA -0.002 54.049 54.000 0.085 0.000 0.880 406 D CB 0.301 41.151 40.800 0.082 0.000 0.911 406 D HN -0.043 nan 8.370 nan 0.000 0.528 407 L N 0.801 122.081 121.223 0.096 0.000 2.292 407 L HA 0.376 4.719 4.340 0.005 0.000 0.284 407 L C -1.020 175.852 176.870 0.004 0.000 1.065 407 L CA -0.353 54.535 54.840 0.079 0.000 0.806 407 L CB 1.606 43.695 42.059 0.049 0.000 1.175 407 L HN -0.197 nan 8.230 nan 0.000 0.431 408 D N 5.245 125.626 120.400 -0.033 0.000 2.440 408 D HA 0.466 5.109 4.640 0.005 0.000 0.239 408 D C -0.624 175.636 176.300 -0.067 0.000 1.084 408 D CA -0.143 53.831 54.000 -0.044 0.000 0.843 408 D CB 0.594 41.376 40.800 -0.029 0.000 1.097 408 D HN 0.462 nan 8.370 nan 0.000 0.531 413 T N 5.471 120.180 114.554 0.259 0.000 2.762 413 T HA 0.361 4.714 4.350 0.005 0.000 0.303 413 T C -0.503 174.378 174.700 0.302 0.000 0.977 413 T CA 0.206 62.463 62.100 0.261 0.000 0.961 413 T CB -0.148 68.804 68.868 0.141 0.000 0.944 413 T HN 0.386 nan 8.240 nan 0.000 0.481 414 F N 6.454 126.548 119.950 0.240 0.000 2.464 414 F HA 0.162 4.692 4.527 0.005 0.000 0.353 414 F C 1.769 177.583 175.800 0.023 0.000 1.191 414 F CA -0.763 57.326 58.000 0.150 0.000 1.147 414 F CB 0.169 39.333 39.000 0.273 0.000 1.294 414 F HN 0.690 nan 8.300 nan 0.000 0.583 415 H N 3.968 122.769 119.070 -0.448 0.000 2.551 415 H HA -0.027 4.532 4.556 0.005 0.000 0.266 415 H C 1.167 176.229 175.328 -0.442 0.000 0.964 415 H CA 0.841 56.669 56.048 -0.365 0.000 1.180 415 H CB -0.431 29.114 29.762 -0.362 0.000 1.408 415 H HN 0.650 nan 8.280 nan 0.000 0.563 416 H N 1.487 119.818 119.070 -1.231 0.000 2.319 416 H HA -0.053 4.506 4.556 0.005 0.000 0.297 416 H C 0.460 175.699 175.328 -0.149 0.000 1.097 416 H CA 1.802 57.359 56.048 -0.820 0.000 1.285 416 H CB -0.160 28.973 29.762 -1.050 0.000 1.368 416 H HN 0.476 nan 8.280 nan 0.000 0.495 417 F N -2.856 117.142 119.950 0.080 0.000 2.858 417 F HA 0.615 5.145 4.527 0.005 0.000 0.319 417 F C 0.100 176.093 175.800 0.321 0.000 1.166 417 F CA -0.637 57.489 58.000 0.210 0.000 0.899 417 F CB 0.936 40.055 39.000 0.199 0.000 1.332 417 F HN 0.027 nan 8.300 nan 0.000 0.461 418 G N 0.415 109.518 108.800 0.506 0.000 3.340 418 G HA2 0.316 4.279 3.960 0.005 0.000 0.176 418 G HA3 0.316 4.279 3.960 0.005 0.000 0.176 418 G C -0.207 174.871 174.900 0.297 0.000 1.103 418 G CA -0.720 44.560 45.100 0.301 0.000 0.779 418 G HN 0.635 nan 8.290 nan 0.000 0.673 419 K N 0.665 121.149 120.400 0.139 0.000 2.283 419 K HA -0.048 4.275 4.320 0.005 0.000 0.202 419 K C 2.087 178.717 176.600 0.050 0.000 1.048 419 K CA 1.478 57.812 56.287 0.078 0.000 0.948 419 K CB -0.024 32.501 32.500 0.042 0.000 0.742 419 K HN 0.515 nan 8.250 nan 0.000 0.458 420 D N 1.109 121.567 120.400 0.097 0.000 2.116 420 D HA -0.255 4.388 4.640 0.005 0.000 0.193 420 D C 1.758 178.058 176.300 -0.001 0.000 0.998 420 D CA 1.251 55.289 54.000 0.062 0.000 0.836 420 D CB -0.697 40.168 40.800 0.108 0.000 0.951 420 D HN 0.172 nan 8.370 nan 0.000 0.449 421 F N 2.021 121.897 119.950 -0.123 0.000 2.051 421 F HA 0.037 4.567 4.527 0.005 0.000 0.296 421 F C -0.874 174.702 175.800 -0.373 0.000 1.122 421 F CA 0.623 58.422 58.000 -0.335 0.000 1.201 421 F CB -1.311 37.225 39.000 -0.772 0.000 0.978 421 F HN -0.021 nan 8.300 nan 0.000 0.472 422 P HA -0.203 nan 4.420 nan 0.000 0.216 422 P C 1.323 178.369 177.300 -0.422 0.000 1.153 422 P CA 2.313 64.995 63.100 -0.695 0.000 0.858 422 P CB -0.145 31.250 31.700 -0.509 0.000 0.789 423 K N -0.171 120.067 120.400 -0.270 0.000 2.103 423 K HA -0.115 4.208 4.320 0.005 0.000 0.207 423 K C 2.248 178.727 176.600 -0.203 0.000 1.048 423 K CA 1.968 58.153 56.287 -0.170 0.000 0.930 423 K CB -0.643 31.801 32.500 -0.092 0.000 0.716 423 K HN 0.241 nan 8.250 nan 0.000 0.444 424 S N 0.949 116.482 115.700 -0.279 0.000 2.474 424 S HA -0.084 4.389 4.470 0.005 0.000 0.235 424 S C 1.419 175.847 174.600 -0.287 0.000 0.997 424 S CA 0.885 58.937 58.200 -0.247 0.000 0.949 424 S CB 0.018 63.080 63.200 -0.230 0.000 0.766 424 S HN 0.184 nan 8.310 nan 0.000 0.517 425 E N 0.652 120.605 120.200 -0.412 0.000 2.474 425 E HA 0.184 4.537 4.350 0.005 0.000 0.195 425 E C -0.076 176.421 176.600 -0.172 0.000 1.039 425 E CA -0.103 56.108 56.400 -0.316 0.000 0.881 425 E CB 0.111 29.546 29.700 -0.441 0.000 0.970 425 E HN 0.311 nan 8.360 nan 0.000 0.486 426 K N 0.252 120.562 120.400 -0.149 0.000 3.167 426 K HA -0.163 4.160 4.320 0.005 0.000 0.272 426 K C -0.622 175.945 176.600 -0.055 0.000 1.137 426 K CA 0.430 56.668 56.287 -0.081 0.000 0.800 426 K CB -1.764 30.704 32.500 -0.053 0.000 1.253 426 K HN 0.210 nan 8.250 nan 0.000 0.497 427 L N 0.496 121.676 121.223 -0.073 0.000 2.365 427 L HA 0.301 4.644 4.340 0.005 0.000 0.273 427 L C 0.806 177.685 176.870 0.014 0.000 1.000 427 L CA -0.771 54.068 54.840 -0.002 0.000 0.819 427 L CB 1.885 43.981 42.059 0.061 0.000 1.284 427 L HN 0.053 nan 8.230 nan 0.000 0.418 428 S N 3.114 118.853 115.700 0.064 0.000 2.515 428 S HA 0.115 4.588 4.470 0.005 0.000 0.285 428 S C -1.614 173.055 174.600 0.114 0.000 1.265 428 S CA -0.838 57.411 58.200 0.082 0.000 1.079 428 S CB 0.809 64.076 63.200 0.111 0.000 0.877 428 S HN 0.387 nan 8.310 nan 0.000 0.493 429 P HA -0.097 nan 4.420 nan 0.000 0.215 429 P C 0.991 178.400 177.300 0.182 0.000 1.157 429 P CA 1.173 64.333 63.100 0.101 0.000 0.868 429 P CB 0.077 31.818 31.700 0.067 0.000 0.788 430 D N -0.864 119.644 120.400 0.179 0.000 2.117 430 D HA -0.137 4.506 4.640 0.005 0.000 0.197 430 D C 1.884 178.275 176.300 0.151 0.000 0.987 430 D CA 1.373 55.508 54.000 0.225 0.000 0.829 430 D CB -0.594 40.346 40.800 0.234 0.000 0.961 430 D HN -0.033 nan 8.370 nan 0.000 0.460 431 A N -0.544 122.363 122.820 0.147 0.000 1.930 431 A HA -0.092 4.231 4.320 0.005 0.000 0.217 431 A C 2.126 179.694 177.584 -0.027 0.000 1.175 431 A CA 1.023 53.077 52.037 0.028 0.000 0.627 431 A CB -1.127 17.983 19.000 0.183 0.000 0.815 431 A HN 0.417 nan 8.150 nan 0.000 0.443 432 F N 0.673 120.597 119.950 -0.043 0.000 2.102 432 F HA -0.166 4.364 4.527 0.005 0.000 0.298 432 F C 1.949 177.725 175.800 -0.041 0.000 1.105 432 F CA 1.829 59.814 58.000 -0.026 0.000 1.239 432 F CB -0.200 38.826 39.000 0.043 0.000 0.991 432 F HN 0.182 nan 8.300 nan 0.000 0.474 433 I N -0.108 120.595 120.570 0.222 0.000 2.226 433 I HA -0.291 3.882 4.170 0.005 0.000 0.245 433 I C 2.404 178.447 176.117 -0.124 0.000 1.100 433 I CA 0.990 62.309 61.300 0.032 0.000 1.374 433 I CB -0.587 37.339 38.000 -0.124 0.000 1.057 433 I HN 0.197 nan 8.210 nan 0.000 0.413 434 Q N 0.233 119.932 119.800 -0.168 0.000 2.124 434 Q HA -0.135 4.208 4.340 0.005 0.000 0.202 434 Q C 2.513 178.395 176.000 -0.195 0.000 0.977 434 Q CA 1.364 57.030 55.803 -0.228 0.000 0.850 434 Q CB -0.399 28.003 28.738 -0.561 0.000 0.901 434 Q HN 0.403 nan 8.270 nan 0.000 0.429 435 V N 1.068 120.845 119.914 -0.229 0.000 2.515 435 V HA -0.208 3.915 4.120 0.005 0.000 0.250 435 V C 2.342 178.402 176.094 -0.057 0.000 1.058 435 V CA 1.543 63.762 62.300 -0.136 0.000 1.064 435 V CB -0.911 30.770 31.823 -0.238 0.000 0.675 435 V HN 0.299 nan 8.190 nan 0.000 0.461 436 A N -0.136 122.601 122.820 -0.138 0.000 1.933 436 A HA -0.177 4.146 4.320 0.005 0.000 0.218 436 A C 2.134 179.699 177.584 -0.030 0.000 1.175 436 A CA 1.900 53.887 52.037 -0.083 0.000 0.628 436 A CB -0.497 18.425 19.000 -0.130 0.000 0.814 436 A HN 0.452 nan 8.150 nan 0.000 0.444 437 L N -0.606 120.584 121.223 -0.054 0.000 2.093 437 L HA -0.146 4.197 4.340 0.005 0.000 0.208 437 L C 2.315 179.235 176.870 0.084 0.000 1.085 437 L CA 1.951 56.781 54.840 -0.016 0.000 0.755 437 L CB -0.623 41.419 42.059 -0.028 0.000 0.904 437 L HN 0.334 nan 8.230 nan 0.000 0.435 438 Q N -0.704 119.149 119.800 0.087 0.000 2.084 438 Q HA -0.177 4.166 4.340 0.005 0.000 0.202 438 Q C 2.262 178.391 176.000 0.214 0.000 0.978 438 Q CA 1.688 57.584 55.803 0.156 0.000 0.844 438 Q CB -0.660 28.155 28.738 0.129 0.000 0.898 438 Q HN 0.487 nan 8.270 nan 0.000 0.426 439 L N 0.652 121.975 121.223 0.167 0.000 2.056 439 L HA -0.059 4.284 4.340 0.005 0.000 0.207 439 L C 2.120 179.101 176.870 0.185 0.000 1.078 439 L CA 2.058 56.983 54.840 0.142 0.000 0.749 439 L CB -0.876 41.251 42.059 0.113 0.000 0.901 439 L HN 0.115 nan 8.230 nan 0.000 0.433 440 A N -1.406 121.511 122.820 0.162 0.000 1.902 440 A HA -0.292 4.031 4.320 0.005 0.000 0.217 440 A C 2.318 180.003 177.584 0.168 0.000 1.181 440 A CA 1.889 54.036 52.037 0.184 0.000 0.623 440 A CB -1.238 17.827 19.000 0.109 0.000 0.818 440 A HN 0.614 nan 8.150 nan 0.000 0.443 441 Y N -1.590 118.771 120.300 0.103 0.000 2.145 441 Y HA -0.265 4.288 4.550 0.005 0.000 0.286 441 Y C 2.280 178.313 175.900 0.222 0.000 1.145 441 Y CA 2.212 60.414 58.100 0.171 0.000 1.148 441 Y CB -0.517 38.050 38.460 0.179 0.000 0.981 441 Y HN 0.432 nan 8.280 nan 0.000 0.507 442 Y N 0.814 121.261 120.300 0.245 0.000 2.224 442 Y HA -0.222 4.330 4.550 0.005 0.000 0.289 442 Y C 2.454 178.368 175.900 0.024 0.000 1.146 442 Y CA 1.829 60.018 58.100 0.149 0.000 1.182 442 Y CB -0.308 38.220 38.460 0.113 0.000 0.983 442 Y HN 0.008 nan 8.280 nan 0.000 0.524 443 R N -0.341 120.235 120.500 0.128 0.000 2.120 443 R HA -0.140 4.203 4.340 0.005 0.000 0.234 443 R C 2.088 178.303 176.300 -0.141 0.000 1.123 443 R CA 1.825 57.970 56.100 0.075 0.000 0.975 443 R CB -0.279 30.183 30.300 0.272 0.000 0.866 443 R HN 0.422 nan 8.270 nan 0.000 0.446 444 I N -1.461 118.861 120.570 -0.412 0.000 2.429 444 I HA -0.172 4.001 4.170 0.005 0.000 0.247 444 I C 1.230 176.827 176.117 -0.865 0.000 1.099 444 I CA 1.100 61.903 61.300 -0.829 0.000 1.422 444 I CB 0.039 37.295 38.000 -1.241 0.000 1.112 444 I HN 0.103 nan 8.210 nan 0.000 0.430 445 Y N 0.364 120.388 120.300 -0.460 0.000 2.478 445 Y HA 0.285 4.838 4.550 0.005 0.000 0.261 445 Y C 1.855 177.553 175.900 -0.336 0.000 1.127 445 Y CA 0.420 58.289 58.100 -0.384 0.000 1.288 445 Y CB 0.286 38.458 38.460 -0.480 0.000 1.084 445 Y HN 0.260 nan 8.280 nan 0.000 0.530 446 G N 0.932 109.475 108.800 -0.428 0.000 2.148 446 G HA2 -0.259 3.704 3.960 0.005 0.000 0.254 446 G HA3 -0.259 3.704 3.960 0.005 0.000 0.254 446 G C -0.054 174.522 174.900 -0.540 0.000 0.981 446 G CA 0.548 45.271 45.100 -0.628 0.000 0.670 446 G HN 0.493 nan 8.290 nan 0.000 0.528 447 Q N -1.913 117.734 119.800 -0.255 0.000 2.633 447 Q HA 0.760 5.103 4.340 0.005 0.000 0.289 447 Q C -0.388 175.880 176.000 0.447 0.000 0.940 447 Q CA -0.528 55.390 55.803 0.193 0.000 0.785 447 Q CB 0.743 29.575 28.738 0.156 0.000 1.467 447 Q HN 1.390 nan 8.270 nan 0.000 0.401 448 A N 0.423 123.503 122.820 0.434 0.000 2.257 448 A HA 0.833 5.156 4.320 0.005 0.000 0.289 448 A C 0.122 177.832 177.584 0.210 0.000 1.095 448 A CA 0.104 52.352 52.037 0.351 0.000 0.836 448 A CB 0.570 19.712 19.000 0.237 0.000 1.111 448 A HN 1.168 nan 8.150 nan 0.000 0.497 449 C N -1.598 117.704 119.300 0.003 0.000 2.994 449 C HA 0.861 5.324 4.460 0.005 0.000 0.304 449 C C 0.419 175.396 174.990 -0.022 0.000 1.273 449 C CA -0.497 58.478 59.018 -0.072 0.000 1.537 449 C CB 0.661 28.191 27.740 -0.349 0.000 2.001 449 C HN 1.719 nan 8.230 nan 0.000 0.471 450 A N 2.033 124.880 122.820 0.045 0.000 2.548 450 A HA 0.524 4.847 4.320 0.005 0.000 0.247 450 A C 0.402 178.163 177.584 0.296 0.000 1.067 450 A CA 0.711 52.831 52.037 0.138 0.000 0.757 450 A CB -0.463 18.514 19.000 -0.039 0.000 0.996 450 A HN 1.041 nan 8.150 nan 0.000 0.504 451 T N 2.391 117.161 114.554 0.360 0.000 2.848 451 T HA 0.473 4.826 4.350 0.005 0.000 0.285 451 T C -1.098 173.709 174.700 0.179 0.000 0.995 451 T CA -0.066 62.197 62.100 0.273 0.000 0.970 451 T CB 0.937 69.865 68.868 0.101 0.000 0.976 451 T HN 0.515 nan 8.240 nan 0.000 0.441 452 Y N 2.200 122.354 120.300 -0.244 0.000 2.352 452 Y HA 0.568 5.121 4.550 0.005 0.000 0.339 452 Y C -0.105 175.637 175.900 -0.262 0.000 0.992 452 Y CA -0.662 57.069 58.100 -0.614 0.000 1.100 452 Y CB 1.025 38.671 38.460 -1.356 0.000 1.192 452 Y HN 0.637 nan 8.280 nan 0.000 0.458 453 E N 4.581 124.553 120.200 -0.381 0.000 2.246 453 E HA 0.255 4.608 4.350 0.005 0.000 0.266 453 E C -1.347 175.025 176.600 -0.380 0.000 0.880 453 E CA -0.702 55.615 56.400 -0.139 0.000 0.762 453 E CB 1.639 31.331 29.700 -0.014 0.000 1.180 453 E HN 0.633 nan 8.360 nan 0.000 0.416 454 S N 2.655 118.291 115.700 -0.107 0.000 2.549 454 S HA 0.450 4.923 4.470 0.005 0.000 0.283 454 S C -0.507 174.020 174.600 -0.122 0.000 1.320 454 S CA -0.031 58.109 58.200 -0.101 0.000 1.058 454 S CB 0.453 63.723 63.200 0.117 0.000 0.882 454 S HN 0.530 nan 8.310 nan 0.000 0.498 455 A N 3.935 126.659 122.820 -0.160 0.000 2.342 455 A HA 0.644 4.967 4.320 0.005 0.000 0.323 455 A C -0.042 177.502 177.584 -0.067 0.000 1.125 455 A CA -0.664 51.311 52.037 -0.104 0.000 0.785 455 A CB 1.479 20.403 19.000 -0.127 0.000 1.221 455 A HN 0.797 nan 8.150 nan 0.000 0.463 456 S N 1.905 117.587 115.700 -0.030 0.000 2.489 456 S HA 0.401 4.874 4.470 0.005 0.000 0.277 456 S C 0.224 174.825 174.600 0.001 0.000 1.230 456 S CA -0.468 57.723 58.200 -0.015 0.000 1.053 456 S CB 0.103 63.300 63.200 -0.006 0.000 0.955 456 S HN 0.584 nan 8.310 nan 0.000 0.488 457 L N 5.009 126.239 121.223 0.012 0.000 2.928 457 L HA 0.303 4.646 4.340 0.005 0.000 0.246 457 L C 1.236 178.165 176.870 0.098 0.000 1.239 457 L CA 0.210 55.109 54.840 0.097 0.000 1.035 457 L CB -0.850 41.259 42.059 0.084 0.000 1.360 457 L HN 0.676 nan 8.230 nan 0.000 0.529 461 H N 4.278 123.440 119.070 0.153 0.000 3.107 461 H HA 0.176 4.735 4.556 0.005 0.000 0.301 461 H C 0.750 176.107 175.328 0.048 0.000 0.981 461 H CA 1.156 57.237 56.048 0.055 0.000 1.443 461 H CB 0.460 30.240 29.762 0.030 0.000 1.479 461 H HN 0.828 nan 8.280 nan 0.000 0.564 462 L N 2.980 124.027 121.223 -0.293 0.000 4.696 462 L HA -0.231 4.112 4.340 0.005 0.000 0.425 462 L C 1.015 177.817 176.870 -0.113 0.000 1.115 462 L CA 0.624 55.300 54.840 -0.273 0.000 0.996 462 L CB -1.771 40.027 42.059 -0.434 0.000 2.077 462 L HN 0.782 nan 8.230 nan 0.000 0.792 463 G N -0.136 108.647 108.800 -0.027 0.000 2.380 463 G HA2 0.346 4.309 3.960 0.005 0.000 0.242 463 G HA3 0.346 4.309 3.960 0.005 0.000 0.242 463 G C 0.764 175.651 174.900 -0.022 0.000 1.298 463 G CA -0.239 44.859 45.100 -0.003 0.000 0.878 463 G HN 0.116 nan 8.290 nan 0.000 0.542 464 R N 0.356 120.819 120.500 -0.063 0.000 1.792 464 R HA 0.358 4.701 4.340 0.005 0.000 0.139 464 R C 0.978 177.233 176.300 -0.075 0.000 2.091 464 R CA 1.008 57.089 56.100 -0.032 0.000 1.697 464 R CB -0.504 29.815 30.300 0.032 0.000 1.340 464 R HN 0.696 nan 8.270 nan 0.000 0.481 465 T N -1.298 113.128 114.554 -0.214 0.000 2.841 465 T HA 0.577 4.930 4.350 0.005 0.000 0.296 465 T C -0.976 173.492 174.700 -0.386 0.000 1.166 465 T CA -0.809 61.157 62.100 -0.223 0.000 1.007 465 T CB 2.917 71.720 68.868 -0.109 0.000 1.253 465 T HN 0.074 nan 8.240 nan 0.000 0.511 466 D N -0.824 119.400 120.400 -0.293 0.000 2.652 466 D HA 0.530 5.173 4.640 0.005 0.000 0.285 466 D C -1.093 174.985 176.300 -0.370 0.000 1.173 466 D CA -0.258 53.553 54.000 -0.315 0.000 0.981 466 D CB 2.585 43.269 40.800 -0.193 0.000 1.440 466 D HN 0.666 nan 8.370 nan 0.000 0.485 467 T N 1.019 115.328 114.554 -0.408 0.000 2.795 467 T HA 0.555 4.908 4.350 0.005 0.000 0.282 467 T C 0.197 174.592 174.700 -0.509 0.000 0.980 467 T CA -0.376 61.331 62.100 -0.655 0.000 1.012 467 T CB 0.620 69.133 68.868 -0.590 0.000 0.936 467 T HN 0.157 nan 8.240 nan 0.000 0.457 468 I N 3.210 123.404 120.570 -0.626 0.000 2.336 468 I HA 0.364 4.537 4.170 0.005 0.000 0.292 468 I C 0.529 176.179 176.117 -0.778 0.000 0.991 468 I CA -0.674 60.184 61.300 -0.738 0.000 1.227 468 I CB 1.190 38.865 38.000 -0.541 0.000 1.366 468 I HN 0.319 nan 8.210 nan 0.000 0.466 469 R N 4.200 124.056 120.500 -1.073 0.000 2.204 469 R HA 0.264 4.607 4.340 0.005 0.000 0.341 469 R C 0.734 176.844 176.300 -0.316 0.000 1.035 469 R CA -0.209 55.635 56.100 -0.426 0.000 0.887 469 R CB 1.070 31.350 30.300 -0.032 0.000 1.114 469 R HN 0.628 nan 8.270 nan 0.000 0.473 470 S N 1.570 117.230 115.700 -0.067 0.000 2.453 470 S HA -0.033 4.440 4.470 0.005 0.000 0.231 470 S C 0.878 175.559 174.600 0.135 0.000 1.005 470 S CA 0.381 58.656 58.200 0.125 0.000 0.949 470 S CB 0.352 63.641 63.200 0.148 0.000 0.774 470 S HN 0.672 nan 8.310 nan 0.000 0.510 471 A N 2.439 125.331 122.820 0.120 0.000 2.310 471 A HA 0.610 4.933 4.320 0.005 0.000 0.300 471 A C 0.476 178.160 177.584 0.166 0.000 1.269 471 A CA -0.546 51.573 52.037 0.135 0.000 0.909 471 A CB 0.182 19.258 19.000 0.127 0.000 1.144 471 A HN 0.348 nan 8.150 nan 0.000 0.540 472 S N 1.923 117.721 115.700 0.163 0.000 2.740 472 S HA 0.615 5.088 4.470 0.005 0.000 0.300 472 S C 0.808 175.488 174.600 0.132 0.000 1.147 472 S CA -0.637 57.672 58.200 0.180 0.000 0.871 472 S CB 0.501 63.827 63.200 0.211 0.000 1.173 472 S HN 0.405 nan 8.310 nan 0.000 0.510 473 I N 1.012 121.654 120.570 0.120 0.000 2.226 473 I HA -0.172 4.001 4.170 0.005 0.000 0.245 473 I C 1.729 177.887 176.117 0.069 0.000 1.100 473 I CA 1.535 62.878 61.300 0.070 0.000 1.374 473 I CB -0.348 37.684 38.000 0.052 0.000 1.057 473 I HN 0.660 nan 8.210 nan 0.000 0.413 474 D N 0.259 120.714 120.400 0.091 0.000 2.149 474 D HA -0.129 4.514 4.640 0.005 0.000 0.201 474 D C 2.377 178.745 176.300 0.112 0.000 0.972 474 D CA 1.754 55.807 54.000 0.089 0.000 0.835 474 D CB -0.137 40.716 40.800 0.088 0.000 0.966 474 D HN 0.370 nan 8.370 nan 0.000 0.476 475 S N 0.722 116.497 115.700 0.124 0.000 2.383 475 S HA -0.131 4.342 4.470 0.005 0.000 0.227 475 S C 2.057 176.723 174.600 0.110 0.000 1.026 475 S CA 0.435 58.726 58.200 0.151 0.000 0.981 475 S CB -0.493 62.792 63.200 0.142 0.000 0.818 475 S HN 0.138 nan 8.310 nan 0.000 0.472 476 L N 2.252 123.506 121.223 0.052 0.000 2.056 476 L HA 0.214 4.557 4.340 0.005 0.000 0.207 476 L C 2.730 179.541 176.870 -0.099 0.000 1.078 476 L CA 1.694 56.507 54.840 -0.044 0.000 0.749 476 L CB -1.356 40.701 42.059 -0.003 0.000 0.901 476 L HN 0.375 nan 8.230 nan 0.000 0.433 477 A N -0.977 121.834 122.820 -0.016 0.000 1.933 477 A HA -0.266 4.057 4.320 0.005 0.000 0.218 477 A C 2.243 179.819 177.584 -0.014 0.000 1.175 477 A CA 1.892 53.917 52.037 -0.019 0.000 0.628 477 A CB -1.115 17.898 19.000 0.022 0.000 0.814 477 A HN 0.563 nan 8.150 nan 0.000 0.444 478 F N 1.313 121.209 119.950 -0.090 0.000 2.084 478 F HA -0.145 4.385 4.527 0.005 0.000 0.296 478 F C 2.328 178.050 175.800 -0.130 0.000 1.111 478 F CA 2.073 60.020 58.000 -0.089 0.000 1.224 478 F CB -0.655 38.304 39.000 -0.068 0.000 0.991 478 F HN 0.125 nan 8.300 nan 0.000 0.471 479 V N -0.841 118.752 119.914 -0.536 0.000 2.407 479 V HA -0.241 3.882 4.120 0.005 0.000 0.248 479 V C 2.256 177.939 176.094 -0.686 0.000 1.055 479 V CA 2.149 64.026 62.300 -0.705 0.000 1.049 479 V CB -1.152 30.381 31.823 -0.483 0.000 0.662 479 V HN 0.363 nan 8.190 nan 0.000 0.455 480 K N 1.394 121.413 120.400 -0.634 0.000 2.025 480 K HA 0.117 4.440 4.320 0.005 0.000 0.207 480 K C 1.572 178.033 176.600 -0.231 0.000 1.049 480 K CA 1.033 57.070 56.287 -0.417 0.000 0.933 480 K CB -0.712 31.625 32.500 -0.271 0.000 0.714 480 K HN 0.652 nan 8.250 nan 0.000 0.438 484 D N 2.158 122.538 120.400 -0.032 0.000 2.339 484 D HA 0.314 4.957 4.640 0.005 0.000 0.241 484 D C 1.760 178.053 176.300 -0.012 0.000 1.183 484 D CA 0.309 54.300 54.000 -0.015 0.000 0.859 484 D CB 1.400 42.186 40.800 -0.024 0.000 1.067 484 D HN 0.146 nan 8.370 nan 0.000 0.484 485 S N 1.422 117.120 115.700 -0.003 0.000 2.653 485 S HA -0.125 4.348 4.470 0.005 0.000 0.233 485 S C 1.430 176.030 174.600 0.000 0.000 0.970 485 S CA 0.871 59.070 58.200 -0.001 0.000 0.947 485 S CB -0.390 62.811 63.200 0.002 0.000 0.771 485 S HN 0.530 nan 8.310 nan 0.000 0.538 486 T N -2.158 112.395 114.554 -0.002 0.000 3.010 486 T HA 0.344 4.697 4.350 0.005 0.000 0.257 486 T C 0.237 174.935 174.700 -0.003 0.000 1.020 486 T CA -0.264 61.836 62.100 -0.001 0.000 0.938 486 T CB -0.070 68.798 68.868 0.000 0.000 1.049 486 T HN 0.152 nan 8.240 nan 0.000 0.522 487 V N 3.996 123.905 119.914 -0.009 0.000 2.406 487 V HA 0.395 4.518 4.120 0.005 0.000 0.272 487 V C -2.315 173.772 176.094 -0.011 0.000 1.043 487 V CA -2.122 60.170 62.300 -0.012 0.000 0.915 487 V CB 0.987 32.797 31.823 -0.021 0.000 0.988 487 V HN 0.249 nan 8.190 nan 0.000 0.466 488 P HA 0.095 nan 4.420 nan 0.000 0.267 488 P C 0.843 178.121 177.300 -0.038 0.000 1.200 488 P CA -0.008 63.085 63.100 -0.012 0.000 0.772 488 P CB 0.732 32.426 31.700 -0.009 0.000 0.855 489 E N 0.931 121.105 120.200 -0.044 0.000 2.160 489 E HA -0.263 4.090 4.350 0.005 0.000 0.195 489 E C 1.587 177.995 176.600 -0.321 0.000 0.991 489 E CA 1.302 57.629 56.400 -0.122 0.000 0.810 489 E CB -0.016 29.677 29.700 -0.012 0.000 0.742 489 E HN 0.487 nan 8.360 nan 0.000 0.466 490 Q N 0.189 119.814 119.800 -0.292 0.000 2.124 490 Q HA -0.224 4.119 4.340 0.005 0.000 0.202 490 Q C 1.970 177.891 176.000 -0.132 0.000 0.977 490 Q CA 1.435 57.080 55.803 -0.264 0.000 0.850 490 Q CB -0.135 28.544 28.738 -0.099 0.000 0.901 490 Q HN 0.096 nan 8.270 nan 0.000 0.429 491 Q N 0.724 120.480 119.800 -0.074 0.000 2.123 491 Q HA -0.087 4.256 4.340 0.005 0.000 0.199 491 Q C 1.396 177.397 176.000 0.002 0.000 0.966 491 Q CA 1.547 57.334 55.803 -0.026 0.000 0.845 491 Q CB 0.107 28.837 28.738 -0.014 0.000 0.907 491 Q HN 0.276 nan 8.270 nan 0.000 0.439 492 K N -0.756 119.642 120.400 -0.004 0.000 2.057 492 K HA -0.098 4.225 4.320 0.005 0.000 0.207 492 K C 2.001 178.680 176.600 0.131 0.000 1.049 492 K CA 1.493 57.829 56.287 0.082 0.000 0.931 492 K CB -0.189 32.343 32.500 0.054 0.000 0.714 492 K HN 0.063 nan 8.250 nan 0.000 0.440 493 V N 1.938 121.856 119.914 0.006 0.000 2.343 493 V HA -0.248 3.875 4.120 0.005 0.000 0.247 493 V C 2.006 178.097 176.094 -0.005 0.000 1.051 493 V CA 1.825 64.124 62.300 -0.002 0.000 1.036 493 V CB -0.459 31.322 31.823 -0.069 0.000 0.654 493 V HN 0.334 nan 8.190 nan 0.000 0.451 494 E N 0.053 120.250 120.200 -0.006 0.000 2.077 494 E HA -0.178 4.175 4.350 0.005 0.000 0.193 494 E C 2.237 178.840 176.600 0.004 0.000 0.989 494 E CA 1.230 57.629 56.400 -0.002 0.000 0.800 494 E CB -0.230 29.471 29.700 0.002 0.000 0.746 494 E HN 0.491 nan 8.360 nan 0.000 0.452 495 L N 0.873 122.129 121.223 0.054 0.000 2.083 495 L HA -0.190 4.153 4.340 0.005 0.000 0.209 495 L C 2.568 179.419 176.870 -0.032 0.000 1.083 495 L CA 0.690 55.592 54.840 0.103 0.000 0.752 495 L CB -0.358 41.848 42.059 0.245 0.000 0.899 495 L HN 0.228 nan 8.230 nan 0.000 0.433 496 L N -0.195 120.912 121.223 -0.194 0.000 1.994 496 L HA -0.237 4.106 4.340 0.005 0.000 0.208 496 L C 2.990 179.600 176.870 -0.434 0.000 1.071 496 L CA 1.495 55.853 54.840 -0.803 0.000 0.745 496 L CB -0.220 41.494 42.059 -0.576 0.000 0.892 496 L HN 0.177 nan 8.230 nan 0.000 0.431 497 R N -0.196 120.186 120.500 -0.196 0.000 2.096 497 R HA -0.231 4.112 4.340 0.005 0.000 0.235 497 R C 2.337 178.593 176.300 -0.073 0.000 1.127 497 R CA 1.734 57.772 56.100 -0.102 0.000 0.968 497 R CB -0.362 29.913 30.300 -0.042 0.000 0.861 497 R HN 0.391 nan 8.270 nan 0.000 0.440 498 K N 0.764 121.128 120.400 -0.060 0.000 2.057 498 K HA -0.101 4.222 4.320 0.005 0.000 0.207 498 K C 2.083 178.676 176.600 -0.011 0.000 1.049 498 K CA 1.333 57.611 56.287 -0.016 0.000 0.931 498 K CB -0.063 32.441 32.500 0.007 0.000 0.714 498 K HN 0.147 nan 8.250 nan 0.000 0.440 499 A N 0.426 123.209 122.820 -0.062 0.000 1.898 499 A HA -0.090 4.233 4.320 0.005 0.000 0.216 499 A C 2.210 179.783 177.584 -0.018 0.000 1.181 499 A CA 1.485 53.501 52.037 -0.034 0.000 0.620 499 A CB -0.562 18.379 19.000 -0.097 0.000 0.819 499 A HN 0.164 nan 8.150 nan 0.000 0.442 500 V N 0.102 119.962 119.914 -0.090 0.000 2.295 500 V HA -0.244 3.879 4.120 0.005 0.000 0.246 500 V C 2.701 178.836 176.094 0.069 0.000 1.049 500 V CA 2.010 64.296 62.300 -0.024 0.000 1.024 500 V CB -0.699 31.095 31.823 -0.047 0.000 0.648 500 V HN 0.546 nan 8.190 nan 0.000 0.447 501 Q N -0.235 119.592 119.800 0.045 0.000 2.167 501 Q HA -0.055 4.288 4.340 0.005 0.000 0.202 501 Q C 2.391 178.445 176.000 0.090 0.000 0.970 501 Q CA 1.654 57.496 55.803 0.065 0.000 0.855 501 Q CB -0.617 28.145 28.738 0.041 0.000 0.911 501 Q HN 0.653 nan 8.270 nan 0.000 0.438 502 A N 0.648 123.526 122.820 0.098 0.000 1.930 502 A HA -0.209 4.114 4.320 0.005 0.000 0.217 502 A C 2.019 179.698 177.584 0.159 0.000 1.175 502 A CA 1.486 53.596 52.037 0.121 0.000 0.627 502 A CB -0.730 18.345 19.000 0.125 0.000 0.815 502 A HN 0.401 nan 8.150 nan 0.000 0.443 503 H N -0.331 118.790 119.070 0.086 0.000 2.357 503 H HA -0.057 4.502 4.556 0.005 0.000 0.301 503 H C 2.301 177.685 175.328 0.093 0.000 1.082 503 H CA 1.599 57.698 56.048 0.085 0.000 1.342 503 H CB -0.125 29.661 29.762 0.040 0.000 1.389 503 H HN 0.464 nan 8.280 nan 0.000 0.511 504 R N 0.674 121.286 120.500 0.186 0.000 2.081 504 R HA -0.107 4.236 4.340 0.005 0.000 0.235 504 R C 2.289 178.633 176.300 0.073 0.000 1.131 504 R CA 1.226 57.404 56.100 0.130 0.000 0.960 504 R CB -0.322 30.047 30.300 0.115 0.000 0.856 504 R HN 0.330 nan 8.270 nan 0.000 0.436 505 A N -0.029 122.835 122.820 0.074 0.000 1.902 505 A HA -0.212 4.111 4.320 0.005 0.000 0.217 505 A C 2.093 179.701 177.584 0.041 0.000 1.181 505 A CA 1.239 53.309 52.037 0.054 0.000 0.623 505 A CB -0.904 18.131 19.000 0.057 0.000 0.818 505 A HN 0.606 nan 8.150 nan 0.000 0.443 506 Y N 0.714 120.944 120.300 -0.118 0.000 2.181 506 Y HA -0.206 4.347 4.550 0.005 0.000 0.288 506 Y C 2.779 178.559 175.900 -0.200 0.000 1.146 506 Y CA 1.732 59.718 58.100 -0.190 0.000 1.164 506 Y CB -0.105 38.213 38.460 -0.237 0.000 0.982 506 Y HN 0.354 nan 8.280 nan 0.000 0.515 507 T N 0.097 114.659 114.554 0.015 0.000 2.708 507 T HA -0.197 4.156 4.350 0.005 0.000 0.266 507 T C 1.207 175.922 174.700 0.025 0.000 1.037 507 T CA 1.650 63.736 62.100 -0.023 0.000 1.146 507 T CB -0.381 68.476 68.868 -0.018 0.000 0.865 507 T HN 0.388 nan 8.240 nan 0.000 0.435 508 D N 0.858 121.278 120.400 0.033 0.000 2.117 508 D HA -0.042 4.601 4.640 0.005 0.000 0.197 508 D C 2.405 178.724 176.300 0.033 0.000 0.987 508 D CA 0.895 54.916 54.000 0.034 0.000 0.829 508 D CB -0.236 40.586 40.800 0.036 0.000 0.961 508 D HN 0.325 nan 8.370 nan 0.000 0.460 509 R N 0.632 121.138 120.500 0.010 0.000 2.073 509 R HA -0.038 4.305 4.340 0.005 0.000 0.234 509 R C 2.330 178.640 176.300 0.017 0.000 1.134 509 R CA 1.208 57.299 56.100 -0.016 0.000 0.952 509 R CB -0.315 29.891 30.300 -0.156 0.000 0.850 509 R HN 0.105 nan 8.270 nan 0.000 0.433 510 A N 1.336 124.176 122.820 0.033 0.000 1.908 510 A HA -0.150 4.173 4.320 0.005 0.000 0.218 510 A C 2.132 179.749 177.584 0.055 0.000 1.181 510 A CA 1.299 53.359 52.037 0.038 0.000 0.627 510 A CB -0.523 18.494 19.000 0.028 0.000 0.818 510 A HN 0.208 nan 8.150 nan 0.000 0.445 511 I N -1.151 119.450 120.570 0.052 0.000 2.614 511 I HA -0.178 3.995 4.170 0.005 0.000 0.258 511 I C 2.026 178.219 176.117 0.127 0.000 1.189 511 I CA 0.963 62.301 61.300 0.063 0.000 1.462 511 I CB -0.184 37.833 38.000 0.027 0.000 1.092 511 I HN 0.249 nan 8.210 nan 0.000 0.442 512 R N 0.695 121.288 120.500 0.154 0.000 2.388 512 R HA 0.198 4.541 4.340 0.005 0.000 0.247 512 R C 1.114 177.662 176.300 0.414 0.000 0.931 512 R CA 0.503 56.753 56.100 0.250 0.000 1.082 512 R CB 0.344 30.735 30.300 0.152 0.000 1.135 512 R HN 0.383 nan 8.270 nan 0.000 0.525 513 G N 1.533 110.531 108.800 0.330 0.000 2.147 513 G HA2 -0.298 3.665 3.960 0.005 0.000 0.244 513 G HA3 -0.298 3.665 3.960 0.005 0.000 0.244 513 G C 0.304 175.247 174.900 0.072 0.000 1.005 513 G CA 0.240 45.415 45.100 0.125 0.000 0.713 513 G HN 0.487 nan 8.290 nan 0.000 0.515 514 E N -0.366 119.886 120.200 0.086 0.000 2.501 514 E HA 0.508 4.861 4.350 0.005 0.000 0.201 514 E C 1.611 178.238 176.600 0.045 0.000 1.016 514 E CA 0.216 56.663 56.400 0.079 0.000 0.920 514 E CB 0.585 30.330 29.700 0.076 0.000 1.023 514 E HN 0.720 nan 8.360 nan 0.000 0.474 515 A N 0.619 123.455 122.820 0.026 0.000 2.292 515 A HA 0.283 4.606 4.320 0.005 0.000 0.265 515 A C 0.487 178.169 177.584 0.164 0.000 1.133 515 A CA -0.155 51.879 52.037 -0.005 0.000 0.807 515 A CB 0.038 19.031 19.000 -0.012 0.000 1.102 515 A HN 0.348 nan 8.150 nan 0.000 0.502 516 F N -2.657 117.405 119.950 0.186 0.000 2.746 516 F HA 0.300 4.830 4.527 0.005 0.000 0.313 516 F C 0.804 176.765 175.800 0.269 0.000 1.095 516 F CA 0.268 58.433 58.000 0.275 0.000 1.224 516 F CB -0.395 38.779 39.000 0.290 0.000 1.060 516 F HN 0.483 nan 8.300 nan 0.000 0.584 517 D N 1.230 121.483 120.400 -0.244 0.000 2.097 517 D HA -0.117 4.526 4.640 0.005 0.000 0.195 517 D C 2.104 178.517 176.300 0.189 0.000 0.989 517 D CA 1.555 55.555 54.000 -0.001 0.000 0.827 517 D CB 0.017 40.743 40.800 -0.123 0.000 0.966 517 D HN 0.016 nan 8.370 nan 0.000 0.456 518 R N -0.284 120.292 120.500 0.126 0.000 2.115 518 R HA -0.088 4.255 4.340 0.005 0.000 0.230 518 R C 2.098 178.695 176.300 0.495 0.000 1.111 518 R CA 0.880 57.093 56.100 0.187 0.000 0.976 518 R CB -1.023 29.263 30.300 -0.024 0.000 0.870 518 R HN 0.558 nan 8.270 nan 0.000 0.445 519 H N 0.555 119.855 119.070 0.382 0.000 2.321 519 H HA -0.014 4.545 4.556 0.005 0.000 0.300 519 H C 2.059 177.573 175.328 0.311 0.000 1.087 519 H CA 1.284 57.557 56.048 0.376 0.000 1.319 519 H CB 0.144 30.081 29.762 0.292 0.000 1.379 519 H HN 0.054 nan 8.280 nan 0.000 0.501 520 L N 0.283 121.702 121.223 0.326 0.000 2.083 520 L HA -0.184 4.159 4.340 0.005 0.000 0.209 520 L C 2.705 179.685 176.870 0.183 0.000 1.083 520 L CA 0.574 55.553 54.840 0.231 0.000 0.752 520 L CB -0.302 41.932 42.059 0.292 0.000 0.899 520 L HN 0.335 nan 8.230 nan 0.000 0.433 521 L N 0.286 121.646 121.223 0.228 0.000 2.046 521 L HA -0.077 4.266 4.340 0.005 0.000 0.208 521 L C 2.333 179.220 176.870 0.027 0.000 1.077 521 L CA 2.157 57.057 54.840 0.100 0.000 0.747 521 L CB -1.105 41.086 42.059 0.218 0.000 0.896 521 L HN 0.115 nan 8.230 nan 0.000 0.432 522 G N -0.341 108.641 108.800 0.303 0.000 2.418 522 G HA2 -0.241 3.722 3.960 0.005 0.000 0.217 522 G HA3 -0.241 3.722 3.960 0.005 0.000 0.217 522 G C 1.611 176.580 174.900 0.115 0.000 1.158 522 G CA 1.106 46.445 45.100 0.398 0.000 0.771 522 G HN 0.450 nan 8.290 nan 0.000 0.545 523 L N 0.086 121.384 121.223 0.126 0.000 2.083 523 L HA -0.060 4.283 4.340 0.005 0.000 0.209 523 L C 2.816 179.664 176.870 -0.036 0.000 1.083 523 L CA 1.581 56.507 54.840 0.144 0.000 0.752 523 L CB -0.310 41.947 42.059 0.330 0.000 0.899 523 L HN 0.232 nan 8.230 nan 0.000 0.433 524 K N 0.663 120.789 120.400 -0.457 0.000 2.057 524 K HA -0.155 4.168 4.320 0.005 0.000 0.206 524 K C 2.136 178.458 176.600 -0.464 0.000 1.050 524 K CA 1.203 56.992 56.287 -0.830 0.000 0.935 524 K CB -0.028 31.675 32.500 -1.328 0.000 0.715 524 K HN 0.242 nan 8.250 nan 0.000 0.439 525 L N 0.705 121.612 121.223 -0.527 0.000 2.141 525 L HA -0.157 4.186 4.340 0.005 0.000 0.209 525 L C 2.682 179.288 176.870 -0.440 0.000 1.094 525 L CA 0.937 55.350 54.840 -0.711 0.000 0.763 525 L CB -0.356 40.787 42.059 -1.527 0.000 0.908 525 L HN 0.290 nan 8.230 nan 0.000 0.437 526 Q N 0.459 120.136 119.800 -0.205 0.000 2.119 526 Q HA -0.140 4.203 4.340 0.005 0.000 0.201 526 Q C 2.202 178.241 176.000 0.066 0.000 0.972 526 Q CA 1.910 57.791 55.803 0.128 0.000 0.847 526 Q CB -0.170 28.694 28.738 0.209 0.000 0.903 526 Q HN 0.417 nan 8.270 nan 0.000 0.433 527 A N 0.153 122.980 122.820 0.013 0.000 1.902 527 A HA -0.131 4.192 4.320 0.005 0.000 0.217 527 A C 2.120 179.709 177.584 0.009 0.000 1.181 527 A CA 1.441 53.501 52.037 0.039 0.000 0.623 527 A CB -0.708 18.333 19.000 0.069 0.000 0.818 527 A HN 0.473 nan 8.150 nan 0.000 0.443 528 I N -0.679 119.862 120.570 -0.048 0.000 2.226 528 I HA -0.256 3.917 4.170 0.005 0.000 0.245 528 I C 2.582 178.705 176.117 0.010 0.000 1.100 528 I CA 1.855 63.131 61.300 -0.041 0.000 1.374 528 I CB -0.292 37.647 38.000 -0.101 0.000 1.057 528 I HN 0.540 nan 8.210 nan 0.000 0.413 529 E N 0.873 121.100 120.200 0.046 0.000 2.150 529 E HA -0.242 4.111 4.350 0.005 0.000 0.193 529 E C 1.252 177.904 176.600 0.086 0.000 0.985 529 E CA 1.194 57.659 56.400 0.107 0.000 0.814 529 E CB 0.116 29.950 29.700 0.223 0.000 0.752 529 E HN 0.379 nan 8.360 nan 0.000 0.466 530 D N 0.204 120.649 120.400 0.076 0.000 2.363 530 D HA -0.011 4.632 4.640 0.005 0.000 0.220 530 D C 0.605 176.931 176.300 0.043 0.000 0.994 530 D CA 0.393 54.429 54.000 0.060 0.000 0.890 530 D CB 0.143 40.978 40.800 0.059 0.000 0.906 530 D HN 0.252 nan 8.370 nan 0.000 0.530 531 L N -0.856 120.390 121.223 0.038 0.000 3.865 531 L HA -0.198 4.145 4.340 0.005 0.000 0.408 531 L C 0.075 176.961 176.870 0.027 0.000 1.209 531 L CA -0.141 54.716 54.840 0.029 0.000 0.940 531 L CB -2.351 39.724 42.059 0.027 0.000 1.971 531 L HN -0.050 nan 8.230 nan 0.000 0.899 532 V N -4.191 115.743 119.914 0.032 0.000 2.850 532 V HA 0.747 4.870 4.120 0.005 0.000 0.315 532 V C 1.130 177.246 176.094 0.037 0.000 1.064 532 V CA -0.432 61.888 62.300 0.035 0.000 0.979 532 V CB 1.721 33.570 31.823 0.044 0.000 1.039 532 V HN 0.210 nan 8.190 nan 0.000 0.452 536 D N 0.391 120.727 120.400 -0.106 0.000 2.182 536 D HA -0.125 4.518 4.640 0.005 0.000 0.201 536 D C 1.520 177.673 176.300 -0.244 0.000 0.986 536 D CA 0.975 54.905 54.000 -0.116 0.000 0.847 536 D CB 0.298 41.056 40.800 -0.071 0.000 0.942 536 D HN 0.446 nan 8.370 nan 0.000 0.467 537 I N -0.189 120.061 120.570 -0.533 0.000 2.423 537 I HA -0.209 3.963 4.170 0.005 0.000 0.254 537 I C 0.508 176.160 176.117 -0.775 0.000 1.151 537 I CA 0.652 61.504 61.300 -0.746 0.000 1.421 537 I CB 0.084 37.322 38.000 -1.269 0.000 1.079 537 I HN -0.204 nan 8.210 nan 0.000 0.431 541 T N 0.738 115.318 114.554 0.043 0.000 2.803 541 T HA -0.079 4.274 4.350 0.005 0.000 0.269 541 T C 1.684 176.422 174.700 0.062 0.000 1.052 541 T CA 1.768 63.886 62.100 0.030 0.000 1.136 541 T CB -0.055 68.803 68.868 -0.017 0.000 0.864 541 T HN 0.357 nan 8.240 nan 0.000 0.467 542 S N 0.126 115.880 115.700 0.089 0.000 2.382 542 S HA -0.083 4.390 4.470 0.005 0.000 0.228 542 S C 1.643 176.367 174.600 0.206 0.000 1.027 542 S CA 0.861 59.127 58.200 0.109 0.000 0.991 542 S CB -0.422 62.818 63.200 0.066 0.000 0.823 542 S HN 0.642 nan 8.310 nan 0.000 0.469 543 Y N 1.828 122.214 120.300 0.143 0.000 2.242 543 Y HA -0.088 4.465 4.550 0.005 0.000 0.291 543 Y C 2.412 178.378 175.900 0.111 0.000 1.137 543 Y CA 0.905 59.120 58.100 0.192 0.000 1.181 543 Y CB -0.368 38.176 38.460 0.140 0.000 0.989 543 Y HN 0.268 nan 8.280 nan 0.000 0.527 544 A N 0.347 123.206 122.820 0.066 0.000 1.902 544 A HA -0.179 4.144 4.320 0.005 0.000 0.217 544 A C 2.157 179.691 177.584 -0.083 0.000 1.181 544 A CA 1.895 53.910 52.037 -0.035 0.000 0.623 544 A CB -0.999 18.006 19.000 0.009 0.000 0.818 544 A HN 0.573 nan 8.150 nan 0.000 0.443 545 I N -0.090 120.454 120.570 -0.044 0.000 2.202 545 I HA -0.144 4.029 4.170 0.005 0.000 0.242 545 I C 1.980 178.043 176.117 -0.090 0.000 1.091 545 I CA 0.430 61.699 61.300 -0.051 0.000 1.368 545 I CB -0.575 37.421 38.000 -0.007 0.000 1.058 545 I HN 0.367 nan 8.210 nan 0.000 0.410 549 F N 4.418 124.282 119.950 -0.144 0.000 2.464 549 F HA 0.186 4.716 4.527 0.005 0.000 0.353 549 F C 1.767 177.520 175.800 -0.079 0.000 1.191 549 F CA -0.269 57.694 58.000 -0.062 0.000 1.147 549 F CB 0.247 39.232 39.000 -0.025 0.000 1.294 549 F HN 0.424 nan 8.300 nan 0.000 0.583 550 N N 2.558 121.334 118.700 0.126 0.000 2.381 550 N HA -0.061 4.682 4.740 0.005 0.000 0.182 550 N C 0.141 175.756 175.510 0.176 0.000 1.025 550 N CA 0.890 54.009 53.050 0.114 0.000 0.888 550 N CB 0.416 38.955 38.487 0.086 0.000 0.965 550 N HN 0.392 nan 8.380 nan 0.000 0.438 551 L N 0.460 121.775 121.223 0.154 0.000 2.372 551 L HA 0.259 4.602 4.340 0.005 0.000 0.274 551 L C -0.467 176.526 176.870 0.205 0.000 0.988 551 L CA -0.364 54.583 54.840 0.177 0.000 0.833 551 L CB 2.145 44.236 42.059 0.054 0.000 1.236 551 L HN -0.209 nan 8.230 nan 0.000 0.410 552 S N 2.149 117.984 115.700 0.225 0.000 2.530 552 S HA 0.753 5.226 4.470 0.005 0.000 0.322 552 S C -0.346 174.468 174.600 0.356 0.000 1.085 552 S CA -0.374 57.935 58.200 0.183 0.000 1.096 552 S CB 1.009 64.269 63.200 0.100 0.000 0.988 552 S HN 0.698 nan 8.310 nan 0.000 0.466 553 T N 0.893 115.659 114.554 0.353 0.000 2.865 553 T HA 0.877 5.230 4.350 0.005 0.000 0.294 553 T C -0.780 174.141 174.700 0.369 0.000 1.119 553 T CA -0.642 61.713 62.100 0.425 0.000 1.007 553 T CB 1.581 70.667 68.868 0.363 0.000 1.225 553 T HN 1.033 nan 8.240 nan 0.000 0.515 554 S N 0.326 116.204 115.700 0.298 0.000 2.542 554 S HA 0.439 4.912 4.470 0.005 0.000 0.276 554 S C -1.407 173.022 174.600 -0.284 0.000 1.148 554 S CA -0.941 57.316 58.200 0.095 0.000 0.886 554 S CB 1.719 65.029 63.200 0.184 0.000 1.109 554 S HN 1.119 nan 8.310 nan 0.000 0.458 555 Q N 1.864 121.428 119.800 -0.392 0.000 2.290 555 Q HA 0.634 4.977 4.340 0.005 0.000 0.259 555 Q C -1.539 174.296 176.000 -0.276 0.000 0.941 555 Q CA -0.770 54.624 55.803 -0.683 0.000 0.912 555 Q CB 1.373 29.869 28.738 -0.403 0.000 1.244 555 Q HN 0.698 nan 8.270 nan 0.000 0.441 556 V N 6.724 126.496 119.914 -0.238 0.000 2.315 556 V HA 0.319 4.442 4.120 0.005 0.000 0.265 556 V C -2.347 173.700 176.094 -0.078 0.000 1.019 556 V CA -1.599 60.641 62.300 -0.101 0.000 0.824 556 V CB 0.891 32.685 31.823 -0.049 0.000 1.072 556 V HN 0.794 nan 8.190 nan 0.000 0.448 557 P HA 0.486 nan 4.420 nan 0.000 0.271 557 P C -0.406 176.886 177.300 -0.014 0.000 1.216 557 P CA 0.327 63.410 63.100 -0.028 0.000 0.771 557 P CB 1.030 32.725 31.700 -0.008 0.000 0.864 558 A N 2.724 125.540 122.820 -0.008 0.000 2.549 558 A HA 0.358 4.681 4.320 0.005 0.000 0.297 558 A C 0.690 178.284 177.584 0.016 0.000 1.061 558 A CA -0.641 51.400 52.037 0.006 0.000 0.690 558 A CB 1.309 20.312 19.000 0.005 0.000 1.287 558 A HN 0.390 nan 8.150 nan 0.000 0.402 559 K N 0.193 120.610 120.400 0.028 0.000 2.155 559 K HA 0.003 4.326 4.320 0.005 0.000 0.203 559 K C 0.250 176.875 176.600 0.041 0.000 1.052 559 K CA 1.225 57.532 56.287 0.033 0.000 0.948 559 K CB -0.105 32.419 32.500 0.039 0.000 0.728 559 K HN 0.731 nan 8.250 nan 0.000 0.448 560 T N 1.777 116.358 114.554 0.045 0.000 2.919 560 T HA -0.017 4.336 4.350 0.005 0.000 0.302 560 T C -0.078 174.661 174.700 0.065 0.000 1.031 560 T CA -0.185 61.950 62.100 0.058 0.000 1.127 560 T CB 0.943 69.847 68.868 0.061 0.000 0.952 560 T HN 0.031 nan 8.240 nan 0.000 0.540 561 D N 2.452 122.904 120.400 0.087 0.000 2.600 561 D HA 0.181 4.824 4.640 0.005 0.000 0.226 561 D C 0.289 176.657 176.300 0.112 0.000 1.119 561 D CA -0.523 53.550 54.000 0.121 0.000 1.051 561 D CB -0.867 40.028 40.800 0.159 0.000 1.106 561 D HN 0.612 nan 8.370 nan 0.000 0.491 562 C N -0.019 119.335 119.300 0.090 0.000 2.871 562 C HA 0.922 5.385 4.460 0.005 0.000 0.351 562 C C 0.037 175.083 174.990 0.092 0.000 1.338 562 C CA -0.798 58.276 59.018 0.093 0.000 1.686 562 C CB 1.207 28.990 27.740 0.072 0.000 2.135 562 C HN 0.233 nan 8.230 nan 0.000 0.476 566 F N -0.960 119.121 119.950 0.220 0.000 2.741 566 F HA 0.891 5.421 4.527 0.005 0.000 0.311 566 F C -0.159 175.707 175.800 0.111 0.000 1.149 566 F CA -1.641 56.435 58.000 0.128 0.000 0.930 566 F CB 0.814 39.859 39.000 0.074 0.000 1.312 566 F HN 0.872 nan 8.300 nan 0.000 0.450 567 G N 0.610 109.627 108.800 0.362 0.000 2.539 567 G HA2 0.560 4.523 3.960 0.005 0.000 0.258 567 G HA3 0.560 4.523 3.960 0.005 0.000 0.258 567 G C -2.972 172.106 174.900 0.297 0.000 1.202 567 G CA -1.641 43.597 45.100 0.230 0.000 0.851 567 G HN 0.506 nan 8.290 nan 0.000 0.556 568 P HA 0.091 nan 4.420 nan 0.000 0.270 568 P C 1.133 178.603 177.300 0.283 0.000 1.223 568 P CA -0.288 62.884 63.100 0.120 0.000 0.785 568 P CB 0.965 32.590 31.700 -0.125 0.000 0.923 569 V N -0.369 119.643 119.914 0.163 0.000 3.608 569 V HA 0.127 4.250 4.120 0.005 0.000 0.269 569 V C 0.518 176.624 176.094 0.020 0.000 1.245 569 V CA 0.516 62.856 62.300 0.067 0.000 1.138 569 V CB -0.643 31.139 31.823 -0.070 0.000 0.841 569 V HN 0.335 nan 8.190 nan 0.000 0.451 570 V N -5.649 114.291 119.914 0.043 0.000 3.007 570 V HA 0.640 4.763 4.120 0.005 0.000 0.311 570 V C -2.044 174.126 176.094 0.127 0.000 1.120 570 V CA -1.903 60.364 62.300 -0.054 0.000 0.980 570 V CB 1.278 32.839 31.823 -0.437 0.000 1.033 570 V HN -0.024 nan 8.190 nan 0.000 0.429 571 P HA -0.127 nan 4.420 nan 0.000 0.216 571 P C 0.451 177.855 177.300 0.175 0.000 1.150 571 P CA 1.940 65.101 63.100 0.102 0.000 0.843 571 P CB 0.005 31.707 31.700 0.004 0.000 0.787 572 D N -1.478 118.994 120.400 0.119 0.000 2.587 572 D HA 0.209 4.852 4.640 0.005 0.000 0.233 572 D C 0.749 177.043 176.300 -0.011 0.000 1.213 572 D CA -0.303 53.731 54.000 0.057 0.000 0.827 572 D CB -0.394 40.458 40.800 0.086 0.000 1.006 572 D HN 0.036 nan 8.370 nan 0.000 0.490 573 G N -0.860 107.918 108.800 -0.037 0.000 3.013 573 G HA2 0.581 4.544 3.960 0.005 0.000 0.278 573 G HA3 0.581 4.544 3.960 0.005 0.000 0.278 573 G C -1.591 173.148 174.900 -0.268 0.000 1.353 573 G CA -0.823 44.240 45.100 -0.063 0.000 1.043 573 G HN 0.082 nan 8.290 nan 0.000 0.523 574 Y N -1.457 118.885 120.300 0.071 0.000 2.536 574 Y HA 0.615 5.168 4.550 0.005 0.000 0.347 574 Y C 0.604 176.544 175.900 0.067 0.000 1.000 574 Y CA -0.668 57.454 58.100 0.037 0.000 1.051 574 Y CB 2.729 41.237 38.460 0.080 0.000 1.259 574 Y HN 0.707 nan 8.280 nan 0.000 0.468 575 G N 2.683 111.592 108.800 0.183 0.000 2.502 575 G HA2 0.670 4.633 3.960 0.005 0.000 0.311 575 G HA3 0.670 4.633 3.960 0.005 0.000 0.311 575 G C -1.288 173.560 174.900 -0.086 0.000 1.270 575 G CA -0.487 44.696 45.100 0.138 0.000 0.948 575 G HN 0.518 nan 8.290 nan 0.000 0.487 576 I N 1.666 122.246 120.570 0.017 0.000 2.436 576 I HA 0.394 4.567 4.170 0.005 0.000 0.289 576 I C -0.540 175.655 176.117 0.130 0.000 1.010 576 I CA -0.742 60.596 61.300 0.064 0.000 1.098 576 I CB 2.155 40.271 38.000 0.193 0.000 1.266 576 I HN 0.418 nan 8.210 nan 0.000 0.434 577 C N 7.214 126.568 119.300 0.091 0.000 2.712 577 C HA 0.855 5.317 4.460 0.005 0.000 0.308 577 C C -1.240 173.907 174.990 0.261 0.000 1.201 577 C CA -0.384 58.710 59.018 0.127 0.000 1.554 577 C CB 1.457 29.194 27.740 -0.004 0.000 2.117 577 C HN 0.749 nan 8.230 nan 0.000 0.480 578 Y N 2.220 122.549 120.300 0.049 0.000 2.609 578 Y HA 0.637 5.191 4.550 0.005 0.000 0.336 578 Y C -0.902 174.919 175.900 -0.132 0.000 1.129 578 Y CA -1.225 56.789 58.100 -0.143 0.000 1.040 578 Y CB 0.902 39.100 38.460 -0.435 0.000 1.310 578 Y HN 0.553 nan 8.280 nan 0.000 0.460 579 N N 2.713 121.379 118.700 -0.056 0.000 2.573 579 N HA 0.565 5.308 4.740 0.005 0.000 0.262 579 N C -3.289 172.170 175.510 -0.086 0.000 1.029 579 N CA -2.258 50.756 53.050 -0.061 0.000 0.882 579 N CB 1.904 40.369 38.487 -0.036 0.000 1.204 579 N HN 0.413 nan 8.380 nan 0.000 0.519 583 A N 0.594 123.490 122.820 0.127 0.000 2.431 583 A HA 0.366 4.689 4.320 0.005 0.000 0.239 583 A C 0.258 178.010 177.584 0.279 0.000 1.230 583 A CA 0.470 52.633 52.037 0.210 0.000 0.928 583 A CB -0.168 18.953 19.000 0.201 0.000 1.006 583 A HN 0.428 nan 8.150 nan 0.000 0.520 584 H N -2.276 116.867 119.070 0.122 0.000 2.981 584 H HA 0.689 5.248 4.556 0.005 0.000 0.327 584 H C -1.984 173.413 175.328 0.115 0.000 1.342 584 H CA -1.293 54.827 56.048 0.120 0.000 1.123 584 H CB 0.733 30.546 29.762 0.085 0.000 1.851 584 H HN 0.004 nan 8.280 nan 0.000 0.531 585 I N 1.334 122.010 120.570 0.178 0.000 2.569 585 I HA 0.231 4.404 4.170 0.005 0.000 0.290 585 I C -0.687 175.425 176.117 -0.009 0.000 1.088 585 I CA -0.579 60.676 61.300 -0.075 0.000 1.047 585 I CB 2.156 40.002 38.000 -0.255 0.000 1.237 585 I HN 0.457 nan 8.210 nan 0.000 0.421 586 N N 5.564 124.206 118.700 -0.097 0.000 2.419 586 N HA 0.539 5.282 4.740 0.005 0.000 0.264 586 N C -1.399 174.052 175.510 -0.098 0.000 1.031 586 N CA -0.353 52.719 53.050 0.037 0.000 0.951 586 N CB 1.062 39.603 38.487 0.091 0.000 1.101 586 N HN 0.266 nan 8.380 nan 0.000 0.488 587 F N 0.643 120.700 119.950 0.179 0.000 2.546 587 F HA 0.492 5.022 4.527 0.006 0.000 0.320 587 F C 0.424 176.295 175.800 0.119 0.000 1.076 587 F CA -0.772 57.322 58.000 0.156 0.000 0.928 587 F CB 1.866 40.927 39.000 0.101 0.000 1.189 587 F HN 0.293 nan 8.300 nan 0.000 0.465 588 S N 1.078 116.976 115.700 0.330 0.000 2.536 588 S HA 0.913 5.386 4.470 0.005 0.000 0.287 588 S C -1.599 173.062 174.600 0.102 0.000 1.101 588 S CA -0.705 57.594 58.200 0.165 0.000 0.950 588 S CB 1.713 65.019 63.200 0.177 0.000 1.056 588 S HN 0.397 nan 8.310 nan 0.000 0.481 589 V N 2.581 122.515 119.914 0.032 0.000 2.623 589 V HA 0.752 4.875 4.120 0.005 0.000 0.304 589 V C -0.210 175.888 176.094 0.007 0.000 1.054 589 V CA -0.511 61.804 62.300 0.025 0.000 0.882 589 V CB 1.685 33.515 31.823 0.013 0.000 1.002 589 V HN 1.170 nan 8.190 nan 0.000 0.424 590 S N 3.229 118.934 115.700 0.008 0.000 2.607 590 S HA 1.017 5.490 4.470 0.005 0.000 0.303 590 S C -0.425 174.131 174.600 -0.073 0.000 1.086 590 S CA -0.166 57.999 58.200 -0.058 0.000 0.995 590 S CB 2.543 65.673 63.200 -0.116 0.000 1.084 590 S HN 1.693 nan 8.310 nan 0.000 0.507 591 A N 0.668 123.353 122.820 -0.226 0.000 2.599 591 A HA 0.728 5.051 4.320 0.005 0.000 0.290 591 A C -2.253 175.087 177.584 -0.407 0.000 1.101 591 A CA -0.826 50.985 52.037 -0.376 0.000 0.674 591 A CB 0.665 19.515 19.000 -0.249 0.000 1.277 591 A HN 0.751 nan 8.150 nan 0.000 0.419 592 Y N 1.158 121.416 120.300 -0.071 0.000 2.352 592 Y HA 0.341 4.894 4.550 0.005 0.000 0.339 592 Y C 1.316 177.196 175.900 -0.034 0.000 0.992 592 Y CA -1.161 56.924 58.100 -0.026 0.000 1.100 592 Y CB 1.532 39.987 38.460 -0.009 0.000 1.192 592 Y HN 0.711 nan 8.280 nan 0.000 0.458 593 N N 0.455 119.244 118.700 0.149 0.000 2.381 593 N HA -0.138 4.605 4.740 0.005 0.000 0.182 593 N C 1.691 177.238 175.510 0.062 0.000 1.025 593 N CA 1.300 54.395 53.050 0.074 0.000 0.888 593 N CB -0.088 38.431 38.487 0.053 0.000 0.965 593 N HN 0.678 nan 8.380 nan 0.000 0.438 594 S N -0.736 115.009 115.700 0.074 0.000 2.469 594 S HA -0.062 4.411 4.470 0.005 0.000 0.238 594 S C 1.251 175.871 174.600 0.033 0.000 0.998 594 S CA 0.011 58.231 58.200 0.033 0.000 0.957 594 S CB -0.499 62.701 63.200 -0.001 0.000 0.764 594 S HN 0.341 nan 8.310 nan 0.000 0.514 595 C N 2.399 121.731 119.300 0.053 0.000 2.223 595 C HA 0.821 5.284 4.460 0.005 0.000 0.324 595 C C 1.686 176.695 174.990 0.030 0.000 1.196 595 C CA -0.579 58.461 59.018 0.038 0.000 1.628 595 C CB -0.574 27.190 27.740 0.040 0.000 2.229 595 C HN 0.577 nan 8.230 nan 0.000 0.486 596 A N 3.719 126.556 122.820 0.028 0.000 2.070 596 A HA -0.070 4.253 4.320 0.005 0.000 0.220 596 A C 1.805 179.414 177.584 0.041 0.000 1.159 596 A CA 1.529 53.583 52.037 0.029 0.000 0.656 596 A CB -0.212 18.801 19.000 0.022 0.000 0.800 596 A HN 0.881 nan 8.150 nan 0.000 0.453 597 E N -0.016 120.219 120.200 0.059 0.000 2.427 597 E HA 0.017 4.370 4.350 0.005 0.000 0.196 597 E C 0.873 177.582 176.600 0.181 0.000 1.028 597 E CA 0.987 57.459 56.400 0.120 0.000 0.864 597 E CB -0.107 29.678 29.700 0.143 0.000 0.813 597 E HN 0.723 nan 8.360 nan 0.000 0.514 598 T N -1.253 113.350 114.554 0.081 0.000 2.888 598 T HA 0.511 4.864 4.350 0.005 0.000 0.284 598 T C -0.356 174.387 174.700 0.071 0.000 1.017 598 T CA -1.026 61.108 62.100 0.056 0.000 1.022 598 T CB 1.655 70.296 68.868 -0.379 0.000 1.013 598 T HN -0.069 nan 8.240 nan 0.000 0.465 599 N N 0.545 119.370 118.700 0.208 0.000 2.572 599 N HA 0.337 5.080 4.740 0.005 0.000 0.287 599 N C 0.787 176.432 175.510 0.225 0.000 1.136 599 N CA -0.246 52.886 53.050 0.136 0.000 0.900 599 N CB 2.046 40.571 38.487 0.062 0.000 1.484 599 N HN 0.773 nan 8.380 nan 0.000 0.526 600 A N 3.411 126.328 122.820 0.162 0.000 1.908 600 A HA -0.057 4.266 4.320 0.005 0.000 0.218 600 A C 2.084 179.646 177.584 -0.036 0.000 1.181 600 A CA 2.175 54.292 52.037 0.133 0.000 0.627 600 A CB -0.648 18.384 19.000 0.054 0.000 0.818 600 A HN 0.757 nan 8.150 nan 0.000 0.445 601 A N -0.272 122.483 122.820 -0.107 0.000 1.883 601 A HA -0.084 4.239 4.320 0.005 0.000 0.217 601 A C 1.759 179.029 177.584 -0.523 0.000 1.186 601 A CA 1.388 53.222 52.037 -0.339 0.000 0.624 601 A CB -0.456 18.409 19.000 -0.225 0.000 0.822 601 A HN 0.606 nan 8.150 nan 0.000 0.444 605 H N -1.666 117.436 119.070 0.052 0.000 2.353 605 H HA -0.116 4.443 4.556 0.005 0.000 0.300 605 H C 1.848 177.204 175.328 0.046 0.000 1.090 605 H CA 1.941 58.029 56.048 0.066 0.000 1.327 605 H CB -0.058 29.761 29.762 0.094 0.000 1.383 605 H HN 0.561 nan 8.280 nan 0.000 0.508 606 Y N 0.256 120.580 120.300 0.041 0.000 2.293 606 Y HA -0.169 4.384 4.550 0.005 0.000 0.291 606 Y C 2.383 178.250 175.900 -0.056 0.000 1.137 606 Y CA 0.673 58.761 58.100 -0.020 0.000 1.202 606 Y CB -0.237 38.184 38.460 -0.065 0.000 0.990 606 Y HN 0.163 nan 8.280 nan 0.000 0.537 607 L N 0.527 121.764 121.223 0.023 0.000 2.027 607 L HA -0.174 4.169 4.340 0.005 0.000 0.206 607 L C 2.283 179.054 176.870 -0.164 0.000 1.074 607 L CA 2.030 56.781 54.840 -0.149 0.000 0.745 607 L CB -0.938 40.906 42.059 -0.358 0.000 0.898 607 L HN 0.320 nan 8.230 nan 0.000 0.433 608 E N -0.510 119.653 120.200 -0.061 0.000 2.058 608 E HA -0.331 4.022 4.350 0.005 0.000 0.194 608 E C 2.161 178.845 176.600 0.140 0.000 0.997 608 E CA 1.526 58.016 56.400 0.151 0.000 0.801 608 E CB -0.082 29.786 29.700 0.280 0.000 0.746 608 E HN 0.335 nan 8.360 nan 0.000 0.450 609 K N 0.589 121.005 120.400 0.026 0.000 2.097 609 K HA -0.046 4.277 4.320 0.005 0.000 0.205 609 K C 1.776 178.375 176.600 -0.002 0.000 1.050 609 K CA 1.406 57.674 56.287 -0.033 0.000 0.938 609 K CB -0.490 31.921 32.500 -0.148 0.000 0.718 609 K HN 0.220 nan 8.250 nan 0.000 0.442 610 A N 0.517 123.338 122.820 0.001 0.000 1.902 610 A HA -0.089 4.234 4.320 0.005 0.000 0.217 610 A C 2.202 179.826 177.584 0.067 0.000 1.181 610 A CA 1.491 53.544 52.037 0.028 0.000 0.623 610 A CB -0.662 18.353 19.000 0.024 0.000 0.818 610 A HN 0.305 nan 8.150 nan 0.000 0.443 611 L N -0.685 120.578 121.223 0.066 0.000 2.017 611 L HA -0.188 4.155 4.340 0.005 0.000 0.208 611 L C 2.582 179.727 176.870 0.458 0.000 1.073 611 L CA 1.171 56.152 54.840 0.235 0.000 0.745 611 L CB -0.498 41.499 42.059 -0.103 0.000 0.894 611 L HN 0.376 nan 8.230 nan 0.000 0.432 612 L N -0.960 120.457 121.223 0.324 0.000 2.046 612 L HA -0.141 4.202 4.340 0.005 0.000 0.208 612 L C 0.960 177.910 176.870 0.132 0.000 1.077 612 L CA 0.569 55.546 54.840 0.228 0.000 0.747 612 L CB -0.530 41.526 42.059 -0.006 0.000 0.896 612 L HN 0.262 nan 8.230 nan 0.000 0.432 616 T N 2.632 117.173 114.554 -0.021 0.000 2.684 616 T HA -0.149 4.204 4.350 0.005 0.000 0.267 616 T C 1.624 176.374 174.700 0.083 0.000 1.036 616 T CA 1.780 63.884 62.100 0.008 0.000 1.148 616 T CB -0.284 68.594 68.868 0.016 0.000 0.863 616 T HN 0.144 nan 8.240 nan 0.000 0.436 617 L N 0.761 122.067 121.223 0.137 0.000 2.012 617 L HA 0.002 4.345 4.340 0.005 0.000 0.210 617 L C 2.211 179.240 176.870 0.264 0.000 1.073 617 L CA 1.621 56.587 54.840 0.211 0.000 0.748 617 L CB -0.639 41.535 42.059 0.193 0.000 0.891 617 L HN 0.252 nan 8.230 nan 0.000 0.431 618 L N -1.142 120.230 121.223 0.248 0.000 2.083 618 L HA -0.228 4.115 4.340 0.005 0.000 0.209 618 L C 2.606 179.616 176.870 0.234 0.000 1.083 618 L CA 1.312 56.313 54.840 0.269 0.000 0.752 618 L CB -0.505 41.776 42.059 0.371 0.000 0.899 618 L HN 0.397 nan 8.230 nan 0.000 0.433 619 Q N -0.307 119.611 119.800 0.197 0.000 2.230 619 Q HA -0.142 4.201 4.340 0.005 0.000 0.202 619 Q C 1.548 177.573 176.000 0.041 0.000 0.963 619 Q CA 1.189 57.065 55.803 0.121 0.000 0.866 619 Q CB -0.085 28.686 28.738 0.055 0.000 0.931 619 Q HN 0.611 nan 8.270 nan 0.000 0.452 620 N N -0.465 118.244 118.700 0.015 0.000 2.467 620 N HA -0.039 4.704 4.740 0.005 0.000 0.184 620 N C -0.282 174.961 175.510 -0.445 0.000 1.106 620 N CA 0.143 53.096 53.050 -0.162 0.000 0.892 620 N CB 0.413 38.813 38.487 -0.145 0.000 0.969 620 N HN 0.166 nan 8.380 nan 0.000 0.454 621 H N 0.132 119.234 119.070 0.054 0.000 2.439 621 H HA 0.261 4.820 4.556 0.005 0.000 0.228 621 H C -2.496 172.859 175.328 0.045 0.000 1.423 621 H CA -1.511 54.565 56.048 0.046 0.000 1.386 621 H CB 0.597 30.388 29.762 0.050 0.000 1.641 621 H HN 0.078 nan 8.280 nan 0.000 0.508 622 P HA 0.081 nan 4.420 nan 0.000 0.267 622 P C 1.077 178.414 177.300 0.061 0.000 1.200 622 P CA -0.071 63.065 63.100 0.060 0.000 0.772 622 P CB 1.390 33.108 31.700 0.030 0.000 0.855 623 R N 1.610 122.137 120.500 0.044 0.000 2.275 623 R HA 0.241 4.584 4.340 0.005 0.000 0.199 623 R C 0.281 176.597 176.300 0.026 0.000 0.989 623 R CA 0.565 56.686 56.100 0.035 0.000 1.016 623 R CB 0.232 30.545 30.300 0.022 0.000 0.918 623 R HN 0.451 nan 8.270 nan 0.000 0.473 624 A N 1.157 123.990 122.820 0.022 0.000 3.300 624 A HA 0.431 4.754 4.320 0.005 0.000 0.300 624 A C -0.581 177.012 177.584 0.014 0.000 1.099 624 A CA -0.402 51.645 52.037 0.016 0.000 0.846 624 A CB 0.455 19.462 19.000 0.011 0.000 1.255 624 A HN 0.119 nan 8.150 nan 0.000 0.519 625 K N 0.000 120.410 120.400 0.016 0.000 2.780 625 K HA 0.000 4.323 4.320 0.005 0.000 0.191 625 K CA 0.000 56.294 56.287 0.012 0.000 0.838 625 K CB 0.000 32.505 32.500 0.009 0.000 1.064 625 K HN 0.000 nan 8.250 nan 0.000 0.543