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 3gfx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTTLIYRSQ VHPDRPPVDL DALVHRASSK NLPLGITGIL LFNGLQFFQV DATA SEQUENCE LEGTEEALES LFSEIQSDPR HRDVVELMRD YSAYRRFHGT GMRILDLRLF DATA SEQUENCE ETDGALEEIL RFSTXXXXXP VNDRMFRLLS AFIADGGRYC LPEPLQPSRW DATA SEQUENCE MMMPAXXTAA PQHLPGQPCQ FALQAIVEPA KKRVSSFEAL IRSPTGGSPV DATA SEQUENCE EMFAAIAAED RYRFDLESKA YAFALAGQLP LGKHQLAINL LPGSLYHHPD DATA SEQUENCE AVGWLMDSLL AAGLRPDQVL IEVTETEVIT CFDQFRKVLK ALRVAGMKLA DATA SEQUENCE IDDFGAGYSG LSLLTRFQPD KIKVDAELVR DIHISGTKQA IVASVVRCCE DATA SEQUENCE DLGITVVAEG VETLEEWCWL QSVGIRLFQG FLFSRPCLNG IGEICWPVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.382 176.300 0.136 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.703 32.600 0.172 0.000 1.302 2 L N 3.349 124.643 121.223 0.118 0.000 2.426 2 L HA 0.653 5.049 4.340 0.092 0.000 0.271 2 L C -0.111 176.802 176.870 0.072 0.000 1.169 2 L CA 1.366 56.254 54.840 0.081 0.000 0.836 2 L CB 0.876 42.974 42.059 0.065 0.000 1.112 2 L HN 0.787 nan 8.230 nan 0.000 0.465 3 T N 2.689 117.240 114.554 -0.006 0.000 2.909 3 T HA 0.487 4.892 4.350 0.092 0.000 0.299 3 T C -0.671 173.978 174.700 -0.085 0.000 1.073 3 T CA -0.539 61.503 62.100 -0.097 0.000 0.999 3 T CB 1.628 70.386 68.868 -0.184 0.000 1.098 3 T HN 0.589 nan 8.240 nan 0.000 0.477 4 T N 2.699 117.186 114.554 -0.110 0.000 2.797 4 T HA 0.660 5.065 4.350 0.092 0.000 0.279 4 T C -0.906 173.711 174.700 -0.139 0.000 0.991 4 T CA -0.528 61.515 62.100 -0.095 0.000 0.979 4 T CB 0.831 69.652 68.868 -0.077 0.000 0.943 4 T HN 0.411 nan 8.240 nan 0.000 0.444 5 L N 4.690 125.824 121.223 -0.147 0.000 2.356 5 L HA 0.705 5.101 4.340 0.092 0.000 0.277 5 L C -1.451 175.277 176.870 -0.237 0.000 0.996 5 L CA -0.726 53.979 54.840 -0.225 0.000 0.822 5 L CB 0.865 42.758 42.059 -0.277 0.000 1.256 5 L HN 0.641 nan 8.230 nan 0.000 0.413 6 I N 5.312 125.715 120.570 -0.277 0.000 2.498 6 I HA 0.431 4.656 4.170 0.092 0.000 0.290 6 I C -1.188 174.714 176.117 -0.359 0.000 1.032 6 I CA -0.676 60.399 61.300 -0.374 0.000 1.073 6 I CB 1.749 39.558 38.000 -0.320 0.000 1.251 6 I HN 0.578 nan 8.210 nan 0.000 0.426 7 Y N 5.049 125.034 120.300 -0.526 0.000 2.638 7 Y HA 0.831 5.436 4.550 0.092 0.000 0.339 7 Y C -1.112 174.550 175.900 -0.397 0.000 1.084 7 Y CA -1.461 56.418 58.100 -0.368 0.000 1.068 7 Y CB 1.274 39.624 38.460 -0.184 0.000 1.294 7 Y HN 0.600 nan 8.280 nan 0.000 0.480 8 R N 1.077 121.592 120.500 0.025 0.000 2.807 8 R HA 0.915 5.310 4.340 0.092 0.000 0.276 8 R C -1.322 175.179 176.300 0.336 0.000 0.979 8 R CA -0.492 55.666 56.100 0.098 0.000 0.928 8 R CB 2.150 32.581 30.300 0.218 0.000 1.191 8 R HN 1.056 nan 8.270 nan 0.000 0.471 9 S N 0.888 116.813 115.700 0.374 0.000 2.794 9 S HA 0.479 5.004 4.470 0.092 0.000 0.299 9 S C -0.996 173.822 174.600 0.364 0.000 1.179 9 S CA -1.055 57.337 58.200 0.321 0.000 0.838 9 S CB 1.953 65.253 63.200 0.167 0.000 1.206 9 S HN 0.726 nan 8.310 nan 0.000 0.523 10 Q N 0.505 120.476 119.800 0.286 0.000 2.397 10 Q HA 0.634 5.029 4.340 0.092 0.000 0.275 10 Q C -0.496 175.640 176.000 0.227 0.000 1.090 10 Q CA -1.140 54.802 55.803 0.232 0.000 0.809 10 Q CB 2.364 31.191 28.738 0.148 0.000 1.362 10 Q HN 0.791 nan 8.270 nan 0.000 0.431 11 V N -1.709 118.328 119.914 0.204 0.000 3.133 11 V HA 0.269 4.444 4.120 0.092 0.000 0.305 11 V C -0.190 175.940 176.094 0.060 0.000 1.084 11 V CA -0.467 61.967 62.300 0.224 0.000 1.089 11 V CB 0.726 32.705 31.823 0.260 0.000 1.073 11 V HN 0.712 nan 8.190 nan 0.000 0.477 12 H N 3.581 122.771 119.070 0.200 0.000 2.782 12 H HA 0.288 4.900 4.556 0.092 0.000 0.285 12 H C -1.686 173.713 175.328 0.118 0.000 1.093 12 H CA -1.284 54.850 56.048 0.143 0.000 1.410 12 H CB 1.431 31.268 29.762 0.126 0.000 1.439 12 H HN 0.624 nan 8.280 nan 0.000 0.469 13 P HA -0.082 nan 4.420 nan 0.000 0.229 13 P C 0.502 177.867 177.300 0.109 0.000 1.160 13 P CA 0.713 63.886 63.100 0.122 0.000 0.777 13 P CB 0.335 32.083 31.700 0.079 0.000 0.814 14 D N -1.682 118.790 120.400 0.120 0.000 2.349 14 D HA 0.034 4.730 4.640 0.092 0.000 0.214 14 D C 0.745 177.092 176.300 0.079 0.000 1.063 14 D CA -0.043 54.008 54.000 0.085 0.000 0.847 14 D CB -0.156 40.687 40.800 0.070 0.000 0.933 14 D HN 0.067 nan 8.370 nan 0.000 0.513 15 R N 0.454 121.016 120.500 0.104 0.000 2.643 15 R HA 0.549 4.945 4.340 0.092 0.000 0.272 15 R C -2.388 173.961 176.300 0.083 0.000 0.995 15 R CA -1.865 54.282 56.100 0.078 0.000 1.032 15 R CB 0.448 30.789 30.300 0.069 0.000 1.126 15 R HN -0.007 nan 8.270 nan 0.000 0.505 16 P HA 0.051 nan 4.420 nan 0.000 0.266 16 P C -2.324 175.021 177.300 0.075 0.000 1.195 16 P CA -0.828 62.307 63.100 0.058 0.000 0.768 16 P CB -0.059 31.664 31.700 0.038 0.000 0.838 17 P HA 0.011 nan 4.420 nan 0.000 0.267 17 P C -0.366 176.975 177.300 0.067 0.000 1.209 17 P CA 0.148 63.302 63.100 0.091 0.000 0.763 17 P CB 0.328 32.081 31.700 0.088 0.000 0.816 18 V N 3.595 123.552 119.914 0.073 0.000 2.637 18 V HA -0.048 4.128 4.120 0.092 0.000 0.296 18 V C 0.998 177.100 176.094 0.013 0.000 1.046 18 V CA 0.215 62.539 62.300 0.041 0.000 1.066 18 V CB 0.379 32.232 31.823 0.050 0.000 0.968 18 V HN 0.568 nan 8.190 nan 0.000 0.483 19 D N 4.266 124.667 120.400 0.000 0.000 2.367 19 D HA 0.084 4.779 4.640 0.092 0.000 0.255 19 D C 0.924 177.209 176.300 -0.026 0.000 1.300 19 D CA 0.337 54.331 54.000 -0.010 0.000 0.959 19 D CB 0.531 41.323 40.800 -0.013 0.000 1.064 19 D HN 0.455 nan 8.370 nan 0.000 0.509 20 L N 2.512 123.715 121.223 -0.032 0.000 2.240 20 L HA -0.061 4.335 4.340 0.092 0.000 0.211 20 L C 1.762 178.620 176.870 -0.021 0.000 1.106 20 L CA 0.290 55.101 54.840 -0.048 0.000 0.793 20 L CB -0.094 41.919 42.059 -0.076 0.000 0.927 20 L HN 0.299 nan 8.230 nan 0.000 0.446 21 D N 0.818 121.212 120.400 -0.010 0.000 2.103 21 D HA -0.220 4.475 4.640 0.092 0.000 0.190 21 D C 2.206 178.506 176.300 0.000 0.000 0.997 21 D CA 1.863 55.858 54.000 -0.008 0.000 0.833 21 D CB 0.040 40.819 40.800 -0.035 0.000 0.961 21 D HN 0.284 nan 8.370 nan 0.000 0.447 22 A N 0.229 123.039 122.820 -0.017 0.000 1.969 22 A HA -0.080 4.295 4.320 0.092 0.000 0.218 22 A C 2.319 179.914 177.584 0.018 0.000 1.169 22 A CA 0.886 52.923 52.037 0.000 0.000 0.635 22 A CB -0.699 18.289 19.000 -0.019 0.000 0.810 22 A HN 0.318 nan 8.150 nan 0.000 0.445 23 L N -0.262 120.951 121.223 -0.017 0.000 1.976 23 L HA -0.151 4.244 4.340 0.092 0.000 0.209 23 L C 2.404 179.253 176.870 -0.035 0.000 1.071 23 L CA 1.830 56.640 54.840 -0.050 0.000 0.746 23 L CB -0.258 41.738 42.059 -0.105 0.000 0.890 23 L HN 0.203 nan 8.230 nan 0.000 0.432 24 V N -0.872 119.030 119.914 -0.020 0.000 2.427 24 V HA -0.303 3.873 4.120 0.092 0.000 0.248 24 V C 2.354 178.455 176.094 0.011 0.000 1.051 24 V CA 1.961 64.251 62.300 -0.016 0.000 1.048 24 V CB -0.911 30.909 31.823 -0.005 0.000 0.666 24 V HN 0.565 nan 8.190 nan 0.000 0.456 25 H N 0.456 119.497 119.070 -0.047 0.000 2.321 25 H HA -0.151 4.460 4.556 0.092 0.000 0.300 25 H C 2.518 177.822 175.328 -0.039 0.000 1.087 25 H CA 2.334 58.358 56.048 -0.040 0.000 1.319 25 H CB -0.036 29.706 29.762 -0.032 0.000 1.379 25 H HN 0.235 nan 8.280 nan 0.000 0.501 26 R N -0.156 120.376 120.500 0.053 0.000 2.092 26 R HA -0.078 4.317 4.340 0.092 0.000 0.231 26 R C 2.329 178.604 176.300 -0.043 0.000 1.119 26 R CA 1.050 57.148 56.100 -0.002 0.000 0.970 26 R CB -0.271 30.034 30.300 0.009 0.000 0.864 26 R HN 0.371 nan 8.270 nan 0.000 0.440 27 A N 0.047 122.839 122.820 -0.046 0.000 1.865 27 A HA -0.196 4.180 4.320 0.092 0.000 0.217 27 A C 2.189 179.732 177.584 -0.068 0.000 1.191 27 A CA 2.001 54.004 52.037 -0.056 0.000 0.623 27 A CB -0.989 17.975 19.000 -0.060 0.000 0.826 27 A HN 0.458 nan 8.150 nan 0.000 0.444 28 S N -0.891 114.754 115.700 -0.093 0.000 2.382 28 S HA -0.142 4.383 4.470 0.092 0.000 0.228 28 S C 2.294 176.824 174.600 -0.117 0.000 1.027 28 S CA 1.881 60.014 58.200 -0.112 0.000 0.991 28 S CB -0.408 62.702 63.200 -0.149 0.000 0.823 28 S HN 0.605 nan 8.310 nan 0.000 0.469 29 S N 0.051 115.669 115.700 -0.138 0.000 2.428 29 S HA 0.036 4.561 4.470 0.092 0.000 0.230 29 S C 1.863 176.423 174.600 -0.068 0.000 1.014 29 S CA 1.223 59.354 58.200 -0.114 0.000 0.957 29 S CB -0.253 62.873 63.200 -0.122 0.000 0.784 29 S HN 0.600 nan 8.310 nan 0.000 0.499 30 K N 0.225 120.591 120.400 -0.057 0.000 2.166 30 K HA 0.080 4.456 4.320 0.092 0.000 0.201 30 K C 1.665 178.245 176.600 -0.033 0.000 1.052 30 K CA 0.746 57.010 56.287 -0.038 0.000 0.969 30 K CB -0.088 32.393 32.500 -0.032 0.000 0.761 30 K HN 0.218 nan 8.250 nan 0.000 0.459 31 N N 1.396 120.073 118.700 -0.038 0.000 2.084 31 N HA -0.168 4.628 4.740 0.092 0.000 0.190 31 N C 1.699 177.193 175.510 -0.026 0.000 1.030 31 N CA 0.839 53.872 53.050 -0.028 0.000 0.849 31 N CB -0.294 38.174 38.487 -0.031 0.000 1.012 31 N HN 0.074 nan 8.380 nan 0.000 0.423 32 L N 1.256 122.456 121.223 -0.038 0.000 2.017 32 L HA -0.064 4.331 4.340 0.092 0.000 0.208 32 L C -0.898 175.957 176.870 -0.025 0.000 1.073 32 L CA 1.727 56.544 54.840 -0.038 0.000 0.745 32 L CB -1.295 40.731 42.059 -0.055 0.000 0.894 32 L HN 0.161 nan 8.230 nan 0.000 0.432 33 P HA -0.103 nan 4.420 nan 0.000 0.223 33 P C 1.502 178.799 177.300 -0.006 0.000 1.151 33 P CA 1.217 64.309 63.100 -0.013 0.000 0.787 33 P CB 0.030 31.722 31.700 -0.015 0.000 0.788 34 L N -2.174 119.046 121.223 -0.006 0.000 2.592 34 L HA 0.298 4.693 4.340 0.092 0.000 0.227 34 L C 1.163 178.037 176.870 0.008 0.000 1.127 34 L CA 0.378 55.219 54.840 0.001 0.000 0.884 34 L CB -0.861 41.197 42.059 -0.001 0.000 1.065 34 L HN 0.074 nan 8.230 nan 0.000 0.457 35 G N 1.400 110.205 108.800 0.008 0.000 2.198 35 G HA2 -0.273 3.742 3.960 0.092 0.000 0.257 35 G HA3 -0.273 3.742 3.960 0.092 0.000 0.257 35 G C -0.038 174.876 174.900 0.023 0.000 1.042 35 G CA -0.067 45.045 45.100 0.019 0.000 0.791 35 G HN 0.323 nan 8.290 nan 0.000 0.502 36 I N 1.223 121.801 120.570 0.012 0.000 2.404 36 I HA 0.625 4.851 4.170 0.092 0.000 0.293 36 I C 0.660 176.787 176.117 0.017 0.000 0.992 36 I CA -0.310 61.000 61.300 0.016 0.000 1.149 36 I CB 2.062 40.066 38.000 0.007 0.000 1.315 36 I HN 0.287 nan 8.210 nan 0.000 0.446 37 T N 1.540 116.120 114.554 0.044 0.000 2.887 37 T HA 0.976 5.382 4.350 0.092 0.000 0.292 37 T C -0.193 174.550 174.700 0.071 0.000 1.087 37 T CA -0.732 61.409 62.100 0.068 0.000 1.009 37 T CB 2.358 71.308 68.868 0.137 0.000 1.203 37 T HN 1.074 nan 8.240 nan 0.000 0.518 38 G N 0.009 108.824 108.800 0.026 0.000 2.362 38 G HA2 0.424 4.439 3.960 0.092 0.000 0.288 38 G HA3 0.424 4.439 3.960 0.092 0.000 0.288 38 G C -1.653 172.987 174.900 -0.432 0.000 1.305 38 G CA -0.414 44.575 45.100 -0.185 0.000 0.910 38 G HN 1.546 nan 8.290 nan 0.000 0.518 39 I N -2.606 117.633 120.570 -0.551 0.000 3.042 39 I HA 0.937 5.163 4.170 0.092 0.000 0.310 39 I C -1.375 174.639 176.117 -0.171 0.000 1.117 39 I CA -1.487 59.596 61.300 -0.362 0.000 1.003 39 I CB 2.330 40.084 38.000 -0.410 0.000 1.228 39 I HN 0.734 nan 8.210 nan 0.000 0.443 40 L N 3.745 124.936 121.223 -0.053 0.000 2.356 40 L HA 0.657 5.053 4.340 0.092 0.000 0.277 40 L C -1.554 175.415 176.870 0.165 0.000 0.996 40 L CA -0.434 54.428 54.840 0.037 0.000 0.822 40 L CB 1.622 43.702 42.059 0.036 0.000 1.256 40 L HN 0.568 nan 8.230 nan 0.000 0.413 41 L N 5.362 126.720 121.223 0.225 0.000 2.317 41 L HA 0.584 4.979 4.340 0.092 0.000 0.281 41 L C -1.111 176.050 176.870 0.486 0.000 1.024 41 L CA -0.009 55.014 54.840 0.305 0.000 0.810 41 L CB 1.480 43.670 42.059 0.218 0.000 1.240 41 L HN 0.552 nan 8.230 nan 0.000 0.427 42 F N 3.243 123.360 119.950 0.279 0.000 2.562 42 F HA 0.379 4.962 4.527 0.092 0.000 0.319 42 F C 0.278 176.163 175.800 0.142 0.000 1.154 42 F CA -0.961 57.143 58.000 0.173 0.000 0.931 42 F CB 1.369 40.448 39.000 0.132 0.000 1.198 42 F HN 0.607 nan 8.300 nan 0.000 0.444 43 N N 2.764 121.204 118.700 -0.433 0.000 2.203 43 N HA 0.348 5.144 4.740 0.092 0.000 0.207 43 N C 1.038 176.143 175.510 -0.676 0.000 1.130 43 N CA 0.458 53.248 53.050 -0.432 0.000 0.861 43 N CB 0.959 39.271 38.487 -0.292 0.000 1.005 43 N HN 0.946 nan 8.380 nan 0.000 0.507 44 G N -0.096 107.845 108.800 -1.432 0.000 2.339 44 G HA2 -0.242 3.773 3.960 0.092 0.000 0.209 44 G HA3 -0.242 3.773 3.960 0.092 0.000 0.209 44 G C 0.410 174.988 174.900 -0.536 0.000 1.015 44 G CA 0.339 44.865 45.100 -0.956 0.000 0.635 44 G HN 0.234 nan 8.290 nan 0.000 0.499 45 L N 0.492 121.473 121.223 -0.404 0.000 2.803 45 L HA 0.507 4.902 4.340 0.092 0.000 0.246 45 L C 0.916 177.763 176.870 -0.039 0.000 1.100 45 L CA 0.690 55.455 54.840 -0.125 0.000 0.919 45 L CB 0.788 42.800 42.059 -0.080 0.000 1.285 45 L HN 0.347 nan 8.230 nan 0.000 0.522 46 Q N -1.139 118.622 119.800 -0.065 0.000 2.397 46 Q HA 0.540 4.935 4.340 0.092 0.000 0.275 46 Q C -1.537 174.594 176.000 0.220 0.000 1.090 46 Q CA -0.612 55.300 55.803 0.181 0.000 0.809 46 Q CB 2.682 31.657 28.738 0.394 0.000 1.362 46 Q HN -0.155 nan 8.270 nan 0.000 0.431 47 F N 1.089 121.315 119.950 0.461 0.000 2.470 47 F HA 0.609 5.191 4.527 0.092 0.000 0.329 47 F C -0.629 175.159 175.800 -0.020 0.000 1.072 47 F CA -0.799 57.392 58.000 0.319 0.000 0.989 47 F CB 1.135 40.326 39.000 0.318 0.000 1.193 47 F HN 0.413 nan 8.300 nan 0.000 0.481 48 F N 2.615 122.418 119.950 -0.244 0.000 2.617 48 F HA 0.416 4.998 4.527 0.092 0.000 0.325 48 F C -1.065 174.444 175.800 -0.485 0.000 1.179 48 F CA -0.291 57.304 58.000 -0.675 0.000 0.965 48 F CB 1.287 39.422 39.000 -1.442 0.000 1.232 48 F HN 0.458 nan 8.300 nan 0.000 0.461 49 Q N 5.172 124.372 119.800 -1.000 0.000 2.337 49 Q HA 0.680 5.076 4.340 0.092 0.000 0.270 49 Q C -1.866 173.727 176.000 -0.679 0.000 1.043 49 Q CA -0.883 54.490 55.803 -0.716 0.000 0.794 49 Q CB 2.465 30.790 28.738 -0.690 0.000 1.281 49 Q HN 0.567 nan 8.270 nan 0.000 0.446 50 V N 5.295 125.001 119.914 -0.347 0.000 2.394 50 V HA 0.457 4.632 4.120 0.092 0.000 0.282 50 V C -0.365 175.657 176.094 -0.120 0.000 1.031 50 V CA -0.528 61.655 62.300 -0.195 0.000 0.881 50 V CB 1.284 33.115 31.823 0.014 0.000 0.982 50 V HN 0.703 nan 8.190 nan 0.000 0.451 51 L N 5.072 126.246 121.223 -0.083 0.000 2.362 51 L HA 0.632 5.027 4.340 0.092 0.000 0.275 51 L C -0.259 176.607 176.870 -0.007 0.000 0.998 51 L CA -0.408 54.412 54.840 -0.032 0.000 0.820 51 L CB 2.099 44.143 42.059 -0.025 0.000 1.270 51 L HN 0.629 nan 8.230 nan 0.000 0.415 52 E N 1.841 122.061 120.200 0.033 0.000 2.238 52 E HA 0.820 5.226 4.350 0.092 0.000 0.267 52 E C -0.289 176.329 176.600 0.030 0.000 0.887 52 E CA -0.726 55.697 56.400 0.038 0.000 0.769 52 E CB 2.812 32.567 29.700 0.091 0.000 1.187 52 E HN 0.753 nan 8.360 nan 0.000 0.416 53 G N 0.803 109.613 108.800 0.017 0.000 2.343 53 G HA2 0.126 4.141 3.960 0.092 0.000 0.289 53 G HA3 0.126 4.141 3.960 0.092 0.000 0.289 53 G C -0.509 174.397 174.900 0.010 0.000 1.295 53 G CA -0.476 44.636 45.100 0.020 0.000 0.869 53 G HN 0.524 nan 8.290 nan 0.000 0.522 54 T N -1.782 112.783 114.554 0.018 0.000 2.856 54 T HA 0.342 4.747 4.350 0.092 0.000 0.306 54 T C 1.201 175.898 174.700 -0.005 0.000 1.062 54 T CA 0.892 63.004 62.100 0.019 0.000 1.083 54 T CB 1.775 70.660 68.868 0.029 0.000 0.984 54 T HN 0.756 nan 8.240 nan 0.000 0.542 55 E N 0.458 120.652 120.200 -0.011 0.000 2.160 55 E HA -0.211 4.194 4.350 0.092 0.000 0.195 55 E C 1.731 178.319 176.600 -0.020 0.000 0.991 55 E CA 1.439 57.810 56.400 -0.048 0.000 0.810 55 E CB 0.001 29.671 29.700 -0.050 0.000 0.742 55 E HN 0.816 nan 8.360 nan 0.000 0.466 56 E N 0.214 120.416 120.200 0.003 0.000 2.047 56 E HA -0.116 4.289 4.350 0.092 0.000 0.191 56 E C 1.830 178.434 176.600 0.008 0.000 0.987 56 E CA 1.242 57.647 56.400 0.008 0.000 0.799 56 E CB -0.219 29.490 29.700 0.014 0.000 0.752 56 E HN 0.349 nan 8.360 nan 0.000 0.449 57 A N 0.637 123.462 122.820 0.008 0.000 1.898 57 A HA -0.110 4.266 4.320 0.092 0.000 0.216 57 A C 2.155 179.748 177.584 0.014 0.000 1.181 57 A CA 1.029 53.073 52.037 0.010 0.000 0.620 57 A CB -0.601 18.406 19.000 0.011 0.000 0.819 57 A HN 0.176 nan 8.150 nan 0.000 0.442 58 L N -0.947 120.280 121.223 0.006 0.000 2.156 58 L HA -0.142 4.254 4.340 0.092 0.000 0.208 58 L C 2.567 179.464 176.870 0.045 0.000 1.095 58 L CA 1.591 56.438 54.840 0.011 0.000 0.770 58 L CB -0.482 41.556 42.059 -0.035 0.000 0.914 58 L HN 0.528 nan 8.230 nan 0.000 0.439 59 E N 0.169 120.387 120.200 0.029 0.000 2.051 59 E HA -0.228 4.177 4.350 0.092 0.000 0.192 59 E C 2.350 178.982 176.600 0.053 0.000 0.991 59 E CA 1.648 58.078 56.400 0.050 0.000 0.799 59 E CB -0.059 29.653 29.700 0.020 0.000 0.748 59 E HN 0.206 nan 8.360 nan 0.000 0.449 60 S N -0.938 114.780 115.700 0.030 0.000 2.383 60 S HA -0.107 4.418 4.470 0.092 0.000 0.227 60 S C 1.813 176.423 174.600 0.017 0.000 1.026 60 S CA 1.101 59.310 58.200 0.015 0.000 0.981 60 S CB -0.350 62.854 63.200 0.008 0.000 0.818 60 S HN 0.338 nan 8.310 nan 0.000 0.472 61 L N 0.649 121.896 121.223 0.040 0.000 2.023 61 L HA 0.219 4.614 4.340 0.092 0.000 0.205 61 L C 1.965 178.881 176.870 0.076 0.000 1.073 61 L CA 1.858 56.726 54.840 0.047 0.000 0.745 61 L CB -1.075 41.017 42.059 0.055 0.000 0.900 61 L HN 0.498 nan 8.230 nan 0.000 0.435 62 F N -0.964 118.946 119.950 -0.066 0.000 2.269 62 F HA -0.232 4.350 4.527 0.092 0.000 0.301 62 F C 2.646 178.373 175.800 -0.122 0.000 1.082 62 F CA 1.297 59.228 58.000 -0.114 0.000 1.360 62 F CB -0.006 38.924 39.000 -0.117 0.000 1.041 62 F HN 0.226 nan 8.300 nan 0.000 0.512 63 S N 0.084 115.698 115.700 -0.143 0.000 2.383 63 S HA -0.198 4.327 4.470 0.092 0.000 0.227 63 S C 1.834 176.322 174.600 -0.187 0.000 1.026 63 S CA 1.639 59.714 58.200 -0.208 0.000 0.981 63 S CB -0.330 62.815 63.200 -0.092 0.000 0.818 63 S HN 0.571 nan 8.310 nan 0.000 0.472 64 E N 0.299 120.429 120.200 -0.118 0.000 2.106 64 E HA -0.036 4.370 4.350 0.092 0.000 0.192 64 E C 1.981 178.510 176.600 -0.117 0.000 0.984 64 E CA 1.209 57.553 56.400 -0.095 0.000 0.806 64 E CB -0.157 29.509 29.700 -0.058 0.000 0.750 64 E HN 0.554 nan 8.360 nan 0.000 0.458 65 I N 1.051 121.535 120.570 -0.144 0.000 2.252 65 I HA -0.279 3.946 4.170 0.092 0.000 0.245 65 I C 2.390 178.425 176.117 -0.137 0.000 1.102 65 I CA 1.125 62.349 61.300 -0.126 0.000 1.385 65 I CB -0.170 37.781 38.000 -0.081 0.000 1.064 65 I HN 0.103 nan 8.210 nan 0.000 0.414 66 Q N 0.002 119.553 119.800 -0.414 0.000 2.170 66 Q HA -0.146 4.250 4.340 0.092 0.000 0.203 66 Q C 2.046 177.945 176.000 -0.169 0.000 0.976 66 Q CA 1.458 57.010 55.803 -0.418 0.000 0.858 66 Q CB -0.002 28.359 28.738 -0.628 0.000 0.907 66 Q HN 0.367 nan 8.270 nan 0.000 0.433 67 S N 0.440 116.064 115.700 -0.126 0.000 2.575 67 S HA -0.006 4.520 4.470 0.092 0.000 0.215 67 S C 0.080 174.675 174.600 -0.007 0.000 0.966 67 S CA -0.136 58.031 58.200 -0.056 0.000 0.911 67 S CB 0.124 63.285 63.200 -0.065 0.000 0.780 67 S HN 0.277 nan 8.310 nan 0.000 0.514 68 D N 2.444 122.850 120.400 0.010 0.000 2.371 68 D HA 0.112 4.807 4.640 0.092 0.000 0.256 68 D C -1.971 174.386 176.300 0.095 0.000 1.193 68 D CA -1.658 52.341 54.000 -0.002 0.000 0.881 68 D CB 1.449 42.172 40.800 -0.128 0.000 1.143 68 D HN 0.051 nan 8.370 nan 0.000 0.473 69 P HA 0.042 nan 4.420 nan 0.000 0.237 69 P C 1.030 178.433 177.300 0.171 0.000 1.178 69 P CA 0.446 63.613 63.100 0.113 0.000 0.766 69 P CB 0.309 32.025 31.700 0.026 0.000 0.876 70 R N -0.803 119.762 120.500 0.107 0.000 2.148 70 R HA -0.024 4.371 4.340 0.092 0.000 0.223 70 R C 1.221 177.733 176.300 0.354 0.000 1.088 70 R CA 0.806 56.988 56.100 0.137 0.000 0.985 70 R CB -0.466 29.806 30.300 -0.046 0.000 0.880 70 R HN 0.545 nan 8.270 nan 0.000 0.451 71 H N -1.381 117.845 119.070 0.259 0.000 2.941 71 H HA 0.597 5.209 4.556 0.093 0.000 0.344 71 H C -0.695 174.716 175.328 0.138 0.000 1.235 71 H CA -1.520 54.667 56.048 0.231 0.000 1.149 71 H CB 1.634 31.576 29.762 0.300 0.000 1.885 71 H HN -0.125 nan 8.280 nan 0.000 0.558 72 R N -0.717 119.827 120.500 0.072 0.000 2.846 72 R HA 0.266 4.661 4.340 0.092 0.000 0.263 72 R C -1.296 175.012 176.300 0.014 0.000 1.080 72 R CA -0.673 55.427 56.100 -0.001 0.000 0.961 72 R CB 0.618 30.864 30.300 -0.089 0.000 1.231 72 R HN 0.706 nan 8.270 nan 0.000 0.465 73 D N -0.025 120.442 120.400 0.110 0.000 2.689 73 D HA -0.111 4.584 4.640 0.092 0.000 0.237 73 D C -0.518 175.861 176.300 0.132 0.000 1.148 73 D CA 0.751 54.901 54.000 0.250 0.000 0.656 73 D CB -1.161 39.885 40.800 0.409 0.000 1.050 73 D HN 0.299 nan 8.370 nan 0.000 0.426 74 V N 0.912 120.804 119.914 -0.036 0.000 2.439 74 V HA 0.131 4.306 4.120 0.092 0.000 0.271 74 V C 0.901 176.968 176.094 -0.044 0.000 1.040 74 V CA -0.208 62.037 62.300 -0.090 0.000 1.002 74 V CB 1.569 33.206 31.823 -0.309 0.000 1.000 74 V HN 0.039 nan 8.190 nan 0.000 0.477 75 V N 5.141 125.081 119.914 0.043 0.000 2.350 75 V HA 0.296 4.471 4.120 0.092 0.000 0.285 75 V C 0.249 176.357 176.094 0.023 0.000 1.014 75 V CA -0.701 61.570 62.300 -0.049 0.000 0.831 75 V CB 1.523 33.297 31.823 -0.082 0.000 1.000 75 V HN 0.935 nan 8.190 nan 0.000 0.433 76 E N 3.810 124.003 120.200 -0.012 0.000 2.324 76 E HA 0.218 4.624 4.350 0.092 0.000 0.271 76 E C 0.145 176.684 176.600 -0.102 0.000 1.028 76 E CA -0.119 56.246 56.400 -0.059 0.000 0.890 76 E CB 0.885 30.535 29.700 -0.083 0.000 1.004 76 E HN 0.671 nan 8.360 nan 0.000 0.431 77 L N 4.199 125.351 121.223 -0.119 0.000 2.500 77 L HA 0.315 4.711 4.340 0.092 0.000 0.219 77 L C 0.825 177.637 176.870 -0.097 0.000 1.057 77 L CA 0.126 54.908 54.840 -0.096 0.000 0.854 77 L CB 0.352 42.371 42.059 -0.067 0.000 1.078 77 L HN 0.591 nan 8.230 nan 0.000 0.480 78 M N -0.087 119.432 119.600 -0.135 0.000 2.322 78 M HA 0.384 4.919 4.480 0.092 0.000 0.285 78 M C -1.759 174.442 176.300 -0.165 0.000 1.119 78 M CA -0.417 54.811 55.300 -0.120 0.000 0.953 78 M CB 2.703 35.252 32.600 -0.086 0.000 1.701 78 M HN -0.092 nan 8.290 nan 0.000 0.479 79 R N 3.289 123.698 120.500 -0.151 0.000 2.531 79 R HA 0.447 4.842 4.340 0.092 0.000 0.293 79 R C -2.215 173.981 176.300 -0.173 0.000 1.124 79 R CA -0.253 55.737 56.100 -0.183 0.000 0.945 79 R CB 1.261 31.441 30.300 -0.201 0.000 1.195 79 R HN 0.825 nan 8.270 nan 0.000 0.433 80 D N 1.896 122.184 120.400 -0.187 0.000 2.622 80 D HA 0.184 4.879 4.640 0.092 0.000 0.255 80 D C -1.136 175.044 176.300 -0.199 0.000 1.246 80 D CA -0.399 53.500 54.000 -0.168 0.000 0.795 80 D CB 1.171 41.937 40.800 -0.058 0.000 1.369 80 D HN 0.237 nan 8.370 nan 0.000 0.425 81 Y N 0.468 120.745 120.300 -0.038 0.000 2.497 81 Y HA 0.305 4.910 4.550 0.092 0.000 0.334 81 Y C 1.159 177.034 175.900 -0.043 0.000 1.199 81 Y CA 0.490 58.570 58.100 -0.034 0.000 1.425 81 Y CB 0.876 39.322 38.460 -0.024 0.000 1.291 81 Y HN -0.003 nan 8.280 nan 0.000 0.562 82 S N 0.874 116.637 115.700 0.106 0.000 2.536 82 S HA 0.678 5.203 4.470 0.092 0.000 0.298 82 S C 0.566 175.180 174.600 0.024 0.000 1.083 82 S CA -0.180 58.023 58.200 0.005 0.000 0.995 82 S CB 1.274 64.436 63.200 -0.064 0.000 1.058 82 S HN 0.812 nan 8.310 nan 0.000 0.488 83 A N 2.783 125.599 122.820 -0.007 0.000 1.898 83 A HA 0.337 4.712 4.320 0.092 0.000 0.214 83 A C 0.194 177.878 177.584 0.166 0.000 1.183 83 A CA 1.071 53.163 52.037 0.090 0.000 0.622 83 A CB -0.403 18.698 19.000 0.168 0.000 0.824 83 A HN 1.158 nan 8.150 nan 0.000 0.444 84 Y N -3.417 116.887 120.300 0.006 0.000 2.638 84 Y HA 0.708 5.313 4.550 0.092 0.000 0.335 84 Y C -0.502 175.402 175.900 0.006 0.000 1.155 84 Y CA -1.711 56.387 58.100 -0.002 0.000 1.046 84 Y CB 0.674 39.118 38.460 -0.026 0.000 1.303 84 Y HN -0.009 nan 8.280 nan 0.000 0.460 85 R N 1.462 122.058 120.500 0.160 0.000 2.267 85 R HA 0.324 4.720 4.340 0.092 0.000 0.319 85 R C 0.145 176.513 176.300 0.113 0.000 1.067 85 R CA -0.337 55.825 56.100 0.103 0.000 0.936 85 R CB 0.631 31.047 30.300 0.193 0.000 1.006 85 R HN 0.865 nan 8.270 nan 0.000 0.452 86 R N 2.415 122.858 120.500 -0.095 0.000 2.246 86 R HA 0.079 4.474 4.340 0.092 0.000 0.199 86 R C -0.146 175.855 176.300 -0.497 0.000 0.984 86 R CA 0.846 56.767 56.100 -0.298 0.000 1.015 86 R CB 0.467 30.436 30.300 -0.551 0.000 0.930 86 R HN 0.459 nan 8.270 nan 0.000 0.475 87 F N -0.198 119.842 119.950 0.150 0.000 2.761 87 F HA 0.208 4.790 4.527 0.092 0.000 0.367 87 F C 0.128 176.034 175.800 0.176 0.000 1.386 87 F CA -1.044 57.064 58.000 0.180 0.000 1.177 87 F CB -0.065 39.034 39.000 0.165 0.000 1.092 87 F HN 0.015 nan 8.300 nan 0.000 0.517 88 H N 0.836 120.027 119.070 0.201 0.000 3.034 88 H HA 0.240 4.851 4.556 0.092 0.000 0.324 88 H C 1.274 176.695 175.328 0.154 0.000 1.015 88 H CA 1.783 57.921 56.048 0.151 0.000 1.429 88 H CB 0.865 30.692 29.762 0.108 0.000 1.429 88 H HN 0.725 nan 8.280 nan 0.000 0.585 89 G N 4.046 112.616 108.800 -0.385 0.000 2.136 89 G HA2 -0.234 3.781 3.960 0.092 0.000 0.242 89 G HA3 -0.234 3.781 3.960 0.092 0.000 0.242 89 G C -0.063 174.813 174.900 -0.041 0.000 0.989 89 G CA 0.427 45.397 45.100 -0.216 0.000 0.682 89 G HN 0.757 nan 8.290 nan 0.000 0.522 90 T N 0.068 114.630 114.554 0.013 0.000 3.077 90 T HA 0.557 4.963 4.350 0.092 0.000 0.359 90 T C 1.518 176.215 174.700 -0.005 0.000 1.108 90 T CA 0.401 62.513 62.100 0.020 0.000 1.170 90 T CB 1.050 69.988 68.868 0.117 0.000 1.045 90 T HN 0.764 nan 8.240 nan 0.000 0.505 91 G N 2.517 111.288 108.800 -0.048 0.000 2.421 91 G HA2 0.081 4.096 3.960 0.092 0.000 0.216 91 G HA3 0.081 4.096 3.960 0.092 0.000 0.216 91 G C 0.317 175.182 174.900 -0.059 0.000 1.171 91 G CA 1.002 46.072 45.100 -0.050 0.000 0.775 91 G HN 0.508 nan 8.290 nan 0.000 0.543 92 M N -1.889 117.660 119.600 -0.084 0.000 2.490 92 M HA 0.608 5.143 4.480 0.092 0.000 0.286 92 M C -1.405 174.829 176.300 -0.111 0.000 1.185 92 M CA -1.033 54.209 55.300 -0.096 0.000 0.912 92 M CB 2.197 34.749 32.600 -0.080 0.000 1.744 92 M HN 0.196 nan 8.290 nan 0.000 0.494 93 R N 3.314 123.741 120.500 -0.121 0.000 2.566 93 R HA 0.735 5.130 4.340 0.092 0.000 0.271 93 R C -2.001 174.267 176.300 -0.054 0.000 1.071 93 R CA -0.621 55.404 56.100 -0.125 0.000 0.915 93 R CB 1.757 31.897 30.300 -0.267 0.000 1.228 93 R HN 0.898 nan 8.270 nan 0.000 0.449 94 I N 4.560 125.133 120.570 0.005 0.000 2.412 94 I HA 0.394 4.619 4.170 0.092 0.000 0.296 94 I C -1.262 174.951 176.117 0.160 0.000 0.987 94 I CA -0.975 60.381 61.300 0.093 0.000 1.180 94 I CB 1.243 39.308 38.000 0.109 0.000 1.340 94 I HN 0.446 nan 8.210 nan 0.000 0.455 95 L N 6.874 128.236 121.223 0.232 0.000 2.343 95 L HA 0.369 4.764 4.340 0.092 0.000 0.278 95 L C -0.612 176.483 176.870 0.376 0.000 0.996 95 L CA -0.420 54.614 54.840 0.324 0.000 0.831 95 L CB 1.146 43.357 42.059 0.253 0.000 1.232 95 L HN 0.557 nan 8.230 nan 0.000 0.413 96 D N 3.597 124.241 120.400 0.406 0.000 2.338 96 D HA 0.134 4.829 4.640 0.092 0.000 0.255 96 D C 1.225 177.759 176.300 0.390 0.000 1.237 96 D CA -0.111 54.105 54.000 0.360 0.000 0.883 96 D CB 1.196 42.159 40.800 0.272 0.000 1.087 96 D HN 0.442 nan 8.370 nan 0.000 0.485 97 L N 3.674 125.068 121.223 0.285 0.000 2.376 97 L HA -0.038 4.358 4.340 0.092 0.000 0.219 97 L C 2.242 179.236 176.870 0.207 0.000 1.133 97 L CA 0.557 55.554 54.840 0.262 0.000 0.816 97 L CB -0.085 42.035 42.059 0.102 0.000 0.933 97 L HN 0.261 nan 8.230 nan 0.000 0.449 98 R N -0.379 120.185 120.500 0.106 0.000 2.276 98 R HA -0.028 4.367 4.340 0.092 0.000 0.203 98 R C 1.236 177.551 176.300 0.025 0.000 1.017 98 R CA 0.466 56.589 56.100 0.037 0.000 1.010 98 R CB -0.016 30.274 30.300 -0.017 0.000 0.900 98 R HN 0.186 nan 8.270 nan 0.000 0.469 99 L N -0.135 121.096 121.223 0.013 0.000 2.611 99 L HA 0.215 4.610 4.340 0.092 0.000 0.229 99 L C -0.464 176.139 176.870 -0.445 0.000 1.137 99 L CA 0.770 55.479 54.840 -0.218 0.000 0.901 99 L CB 0.039 41.905 42.059 -0.323 0.000 1.098 99 L HN -0.088 nan 8.230 nan 0.000 0.456 100 F N -1.354 118.613 119.950 0.027 0.000 2.563 100 F HA 0.408 4.990 4.527 0.092 0.000 0.316 100 F C 1.072 176.879 175.800 0.012 0.000 1.076 100 F CA -1.033 56.984 58.000 0.028 0.000 0.921 100 F CB 1.309 40.332 39.000 0.039 0.000 1.209 100 F HN -0.202 nan 8.300 nan 0.000 0.462 101 E N 0.298 120.621 120.200 0.205 0.000 3.196 101 E HA 0.111 4.516 4.350 0.092 0.000 0.268 101 E C 1.055 177.718 176.600 0.105 0.000 1.430 101 E CA 0.210 56.679 56.400 0.115 0.000 1.176 101 E CB 0.201 29.951 29.700 0.083 0.000 1.228 101 E HN 0.635 nan 8.360 nan 0.000 0.730 102 T N 1.189 115.779 114.554 0.060 0.000 2.652 102 T HA -0.140 4.265 4.350 0.092 0.000 0.267 102 T C 0.669 175.383 174.700 0.023 0.000 1.039 102 T CA 1.621 63.740 62.100 0.031 0.000 1.153 102 T CB -0.130 68.748 68.868 0.018 0.000 0.863 102 T HN 0.301 nan 8.240 nan 0.000 0.428 103 D N -0.071 120.350 120.400 0.035 0.000 2.431 103 D HA 0.246 4.941 4.640 0.092 0.000 0.213 103 D C 1.916 178.232 176.300 0.026 0.000 1.130 103 D CA 0.094 54.106 54.000 0.021 0.000 0.834 103 D CB -0.169 40.648 40.800 0.028 0.000 0.985 103 D HN 0.426 nan 8.370 nan 0.000 0.504 104 G N 1.318 110.162 108.800 0.075 0.000 2.402 104 G HA2 -0.182 3.833 3.960 0.092 0.000 0.216 104 G HA3 -0.182 3.833 3.960 0.092 0.000 0.216 104 G C 1.662 176.503 174.900 -0.098 0.000 1.162 104 G CA 0.940 46.130 45.100 0.150 0.000 0.777 104 G HN 0.343 nan 8.290 nan 0.000 0.539 105 A N 0.274 122.866 122.820 -0.380 0.000 1.898 105 A HA 0.104 4.479 4.320 0.092 0.000 0.216 105 A C 2.334 179.667 177.584 -0.418 0.000 1.181 105 A CA 1.473 52.975 52.037 -0.891 0.000 0.620 105 A CB -0.444 18.203 19.000 -0.588 0.000 0.819 105 A HN 0.334 nan 8.150 nan 0.000 0.442 106 L N 0.028 121.127 121.223 -0.207 0.000 2.093 106 L HA -0.111 4.285 4.340 0.092 0.000 0.208 106 L C 2.210 179.072 176.870 -0.014 0.000 1.085 106 L CA 2.074 56.861 54.840 -0.089 0.000 0.755 106 L CB -0.594 41.431 42.059 -0.056 0.000 0.904 106 L HN 0.507 nan 8.230 nan 0.000 0.435 107 E N -1.092 119.095 120.200 -0.022 0.000 2.152 107 E HA -0.251 4.154 4.350 0.092 0.000 0.192 107 E C 1.957 178.557 176.600 -0.000 0.000 0.983 107 E CA 1.024 57.432 56.400 0.013 0.000 0.818 107 E CB 0.067 29.791 29.700 0.041 0.000 0.758 107 E HN 0.555 nan 8.360 nan 0.000 0.467 108 E N 0.731 120.916 120.200 -0.026 0.000 2.072 108 E HA -0.182 4.224 4.350 0.092 0.000 0.191 108 E C 1.891 178.433 176.600 -0.098 0.000 0.985 108 E CA 0.859 57.293 56.400 0.056 0.000 0.801 108 E CB 0.089 29.859 29.700 0.118 0.000 0.750 108 E HN 0.065 nan 8.360 nan 0.000 0.452 109 I N 0.924 121.357 120.570 -0.227 0.000 2.118 109 I HA -0.257 3.968 4.170 0.092 0.000 0.241 109 I C 2.185 177.953 176.117 -0.581 0.000 1.070 109 I CA 1.056 62.046 61.300 -0.517 0.000 1.327 109 I CB -1.206 36.734 38.000 -0.100 0.000 1.034 109 I HN 0.298 nan 8.210 nan 0.000 0.405 110 L N 0.273 121.365 121.223 -0.220 0.000 2.275 110 L HA -0.096 4.299 4.340 0.092 0.000 0.215 110 L C 2.519 179.306 176.870 -0.139 0.000 1.119 110 L CA 1.389 56.139 54.840 -0.150 0.000 0.790 110 L CB -1.049 40.974 42.059 -0.061 0.000 0.919 110 L HN 0.250 nan 8.230 nan 0.000 0.443 111 R N -1.195 119.236 120.500 -0.116 0.000 2.193 111 R HA -0.054 4.342 4.340 0.092 0.000 0.213 111 R C 1.578 177.942 176.300 0.106 0.000 1.055 111 R CA 1.035 57.145 56.100 0.017 0.000 0.995 111 R CB -0.026 30.334 30.300 0.099 0.000 0.893 111 R HN 0.504 nan 8.270 nan 0.000 0.459 112 F N -1.251 118.772 119.950 0.122 0.000 2.706 112 F HA 0.360 4.942 4.527 0.092 0.000 0.313 112 F C 0.509 176.415 175.800 0.177 0.000 1.096 112 F CA -0.918 57.166 58.000 0.140 0.000 1.219 112 F CB 0.106 39.194 39.000 0.146 0.000 1.051 112 F HN -0.250 nan 8.300 nan 0.000 0.568 113 S N 0.764 116.438 115.700 -0.044 0.000 2.730 113 S HA 0.826 5.351 4.470 0.092 0.000 0.284 113 S C 0.033 174.609 174.600 -0.039 0.000 1.153 113 S CA 0.182 58.364 58.200 -0.030 0.000 0.995 113 S CB 1.615 64.629 63.200 -0.310 0.000 1.058 113 S HN 0.353 nan 8.310 nan 0.000 0.552 121 V N 0.763 120.540 119.914 -0.228 0.000 3.305 121 V HA -0.079 4.096 4.120 0.092 0.000 0.269 121 V C 0.925 177.072 176.094 0.088 0.000 1.157 121 V CA 1.571 63.938 62.300 0.111 0.000 1.157 121 V CB -0.341 31.562 31.823 0.133 0.000 0.772 121 V HN 0.232 nan 8.190 nan 0.000 0.498 122 N N 0.539 119.247 118.700 0.013 0.000 2.383 122 N HA 0.063 4.858 4.740 0.092 0.000 0.192 122 N C 0.170 175.705 175.510 0.042 0.000 1.141 122 N CA 0.256 53.321 53.050 0.025 0.000 0.851 122 N CB -0.022 38.466 38.487 0.002 0.000 0.976 122 N HN 0.481 nan 8.380 nan 0.000 0.465 123 D N 0.136 120.575 120.400 0.066 0.000 2.256 123 D HA 0.143 4.839 4.640 0.092 0.000 0.240 123 D C 0.771 177.149 176.300 0.130 0.000 1.062 123 D CA -0.342 53.707 54.000 0.082 0.000 0.832 123 D CB 1.640 42.479 40.800 0.065 0.000 1.135 123 D HN -0.047 nan 8.370 nan 0.000 0.484 124 R N 3.715 124.265 120.500 0.084 0.000 2.096 124 R HA -0.122 4.274 4.340 0.092 0.000 0.235 124 R C 2.142 178.503 176.300 0.102 0.000 1.127 124 R CA 1.033 57.182 56.100 0.081 0.000 0.968 124 R CB -0.011 30.317 30.300 0.047 0.000 0.861 124 R HN 0.553 nan 8.270 nan 0.000 0.440 125 M N -0.238 119.423 119.600 0.101 0.000 2.108 125 M HA -0.205 4.330 4.480 0.092 0.000 0.261 125 M C 1.811 178.224 176.300 0.189 0.000 1.066 125 M CA 1.719 57.099 55.300 0.134 0.000 1.107 125 M CB -0.225 32.436 32.600 0.102 0.000 1.356 125 M HN 0.219 nan 8.290 nan 0.000 0.406 126 F N 0.920 120.896 119.950 0.042 0.000 2.186 126 F HA -0.125 4.458 4.527 0.092 0.000 0.299 126 F C 2.231 178.049 175.800 0.030 0.000 1.090 126 F CA 1.578 59.598 58.000 0.033 0.000 1.307 126 F CB -0.230 38.771 39.000 0.001 0.000 1.019 126 F HN 0.078 nan 8.300 nan 0.000 0.489 127 R N -0.017 120.538 120.500 0.092 0.000 2.092 127 R HA -0.078 4.317 4.340 0.092 0.000 0.231 127 R C 2.250 178.527 176.300 -0.038 0.000 1.119 127 R CA 1.457 57.558 56.100 0.002 0.000 0.970 127 R CB -0.513 29.836 30.300 0.082 0.000 0.864 127 R HN 0.363 nan 8.270 nan 0.000 0.440 128 L N 0.519 121.763 121.223 0.036 0.000 2.093 128 L HA -0.147 4.248 4.340 0.092 0.000 0.208 128 L C 2.296 179.143 176.870 -0.038 0.000 1.085 128 L CA 0.956 55.855 54.840 0.097 0.000 0.755 128 L CB -0.281 41.917 42.059 0.232 0.000 0.904 128 L HN 0.192 nan 8.230 nan 0.000 0.435 129 L N -0.968 120.191 121.223 -0.106 0.000 2.046 129 L HA -0.214 4.182 4.340 0.092 0.000 0.208 129 L C 2.697 179.341 176.870 -0.377 0.000 1.077 129 L CA 1.211 55.851 54.840 -0.333 0.000 0.747 129 L CB -0.375 41.583 42.059 -0.168 0.000 0.896 129 L HN 0.199 nan 8.230 nan 0.000 0.432 130 S N -0.203 115.266 115.700 -0.385 0.000 2.368 130 S HA -0.162 4.363 4.470 0.092 0.000 0.225 130 S C 2.167 176.647 174.600 -0.201 0.000 1.030 130 S CA 1.123 59.121 58.200 -0.337 0.000 0.999 130 S CB -0.340 62.638 63.200 -0.371 0.000 0.844 130 S HN 0.507 nan 8.310 nan 0.000 0.459 131 A N 0.757 123.492 122.820 -0.141 0.000 1.933 131 A HA -0.039 4.336 4.320 0.092 0.000 0.218 131 A C 1.886 179.430 177.584 -0.068 0.000 1.175 131 A CA 1.229 53.228 52.037 -0.064 0.000 0.628 131 A CB -0.748 18.262 19.000 0.017 0.000 0.814 131 A HN 0.498 nan 8.150 nan 0.000 0.444 132 F N 0.245 120.007 119.950 -0.314 0.000 2.259 132 F HA -0.017 4.565 4.527 0.092 0.000 0.298 132 F C 1.854 177.498 175.800 -0.260 0.000 1.088 132 F CA 1.251 59.046 58.000 -0.341 0.000 1.358 132 F CB -0.093 38.430 39.000 -0.795 0.000 1.040 132 F HN 0.159 nan 8.300 nan 0.000 0.505 133 I N -0.218 120.227 120.570 -0.208 0.000 2.315 133 I HA -0.237 3.989 4.170 0.092 0.000 0.248 133 I C 2.587 178.578 176.117 -0.211 0.000 1.117 133 I CA 1.097 62.273 61.300 -0.207 0.000 1.404 133 I CB -0.728 37.176 38.000 -0.160 0.000 1.071 133 I HN 0.200 nan 8.210 nan 0.000 0.419 134 A N -0.518 122.195 122.820 -0.179 0.000 1.854 134 A HA -0.150 4.226 4.320 0.092 0.000 0.214 134 A C 1.035 178.526 177.584 -0.154 0.000 1.192 134 A CA 1.600 53.554 52.037 -0.139 0.000 0.611 134 A CB -0.092 18.847 19.000 -0.102 0.000 0.832 134 A HN 0.368 nan 8.150 nan 0.000 0.442 135 D N -2.116 118.184 120.400 -0.167 0.000 2.714 135 D HA 0.393 5.088 4.640 0.092 0.000 0.264 135 D C 0.796 176.983 176.300 -0.189 0.000 1.231 135 D CA 0.404 54.307 54.000 -0.162 0.000 0.802 135 D CB 0.243 40.983 40.800 -0.101 0.000 1.319 135 D HN 0.097 nan 8.370 nan 0.000 0.528 136 G N 0.377 108.951 108.800 -0.377 0.000 2.511 136 G HA2 -0.030 3.985 3.960 0.092 0.000 0.217 136 G HA3 -0.030 3.985 3.960 0.092 0.000 0.217 136 G C 1.336 176.123 174.900 -0.189 0.000 1.133 136 G CA 0.438 45.234 45.100 -0.506 0.000 0.792 136 G HN 0.451 nan 8.290 nan 0.000 0.539 137 G N -0.097 108.596 108.800 -0.179 0.000 2.848 137 G HA2 -0.021 3.994 3.960 0.092 0.000 0.208 137 G HA3 -0.021 3.994 3.960 0.092 0.000 0.208 137 G C 1.501 176.369 174.900 -0.053 0.000 1.152 137 G CA 0.273 45.321 45.100 -0.088 0.000 0.789 137 G HN 0.395 nan 8.290 nan 0.000 0.531 138 R N -0.669 119.799 120.500 -0.054 0.000 2.070 138 R HA -0.080 4.315 4.340 0.092 0.000 0.233 138 R C 0.967 177.139 176.300 -0.213 0.000 1.137 138 R CA 1.132 57.141 56.100 -0.151 0.000 0.945 138 R CB -0.169 30.029 30.300 -0.171 0.000 0.845 138 R HN 0.447 nan 8.270 nan 0.000 0.430 139 Y N -1.014 119.355 120.300 0.114 0.000 2.524 139 Y HA 0.161 4.766 4.550 0.091 0.000 0.266 139 Y C 0.272 176.289 175.900 0.195 0.000 1.180 139 Y CA -0.701 57.509 58.100 0.183 0.000 1.244 139 Y CB 0.167 38.786 38.460 0.265 0.000 1.125 139 Y HN 0.102 nan 8.280 nan 0.000 0.524 140 C N 2.429 121.851 119.300 0.203 0.000 2.648 140 C HA 0.161 4.676 4.460 0.092 0.000 0.406 140 C C 0.705 175.684 174.990 -0.018 0.000 1.406 140 C CA -1.140 57.955 59.018 0.128 0.000 1.610 140 C CB -1.800 25.980 27.740 0.067 0.000 2.451 140 C HN 0.330 nan 8.230 nan 0.000 0.608 141 L N 10.403 131.549 121.223 -0.128 0.000 2.477 141 L HA 0.322 4.718 4.340 0.092 0.000 0.272 141 L C -1.865 174.885 176.870 -0.200 0.000 1.157 141 L CA -0.564 54.044 54.840 -0.387 0.000 0.889 141 L CB 0.284 41.902 42.059 -0.735 0.000 1.158 141 L HN 0.530 nan 8.230 nan 0.000 0.473 142 P HA 0.067 nan 4.420 nan 0.000 0.270 142 P C 0.223 177.483 177.300 -0.066 0.000 1.223 142 P CA -0.262 62.778 63.100 -0.100 0.000 0.785 142 P CB 0.540 32.184 31.700 -0.094 0.000 0.923 143 E N 2.200 122.385 120.200 -0.025 0.000 2.077 143 E HA -0.134 4.272 4.350 0.092 0.000 0.193 143 E C -0.669 175.951 176.600 0.033 0.000 0.989 143 E CA 1.957 58.360 56.400 0.005 0.000 0.800 143 E CB -1.870 27.834 29.700 0.008 0.000 0.746 143 E HN 0.522 nan 8.360 nan 0.000 0.452 144 P HA -0.034 nan 4.420 nan 0.000 0.233 144 P C 1.064 178.544 177.300 0.300 0.000 1.167 144 P CA 0.777 63.947 63.100 0.117 0.000 0.770 144 P CB 0.019 31.785 31.700 0.110 0.000 0.837 145 L N -0.833 120.474 121.223 0.139 0.000 2.700 145 L HA 0.160 4.556 4.340 0.092 0.000 0.234 145 L C 0.813 177.696 176.870 0.022 0.000 1.156 145 L CA -0.185 54.684 54.840 0.050 0.000 0.946 145 L CB -0.239 41.702 42.059 -0.197 0.000 1.216 145 L HN -0.098 nan 8.230 nan 0.000 0.493 146 Q N 0.772 120.643 119.800 0.118 0.000 2.313 146 Q HA 0.085 4.480 4.340 0.092 0.000 0.266 146 Q C -1.485 174.675 176.000 0.267 0.000 0.989 146 Q CA -1.451 54.427 55.803 0.124 0.000 0.890 146 Q CB 1.041 29.845 28.738 0.109 0.000 1.200 146 Q HN -0.024 nan 8.270 nan 0.000 0.396 147 P HA -0.182 nan 4.420 nan 0.000 0.217 147 P C 1.129 178.599 177.300 0.282 0.000 1.148 147 P CA 1.525 64.792 63.100 0.278 0.000 0.828 147 P CB 0.228 32.053 31.700 0.209 0.000 0.783 148 S N -1.609 114.218 115.700 0.212 0.000 2.515 148 S HA 0.001 4.527 4.470 0.092 0.000 0.231 148 S C 1.601 176.274 174.600 0.123 0.000 0.987 148 S CA 0.383 58.676 58.200 0.156 0.000 0.936 148 S CB -0.599 62.677 63.200 0.128 0.000 0.766 148 S HN 0.045 nan 8.310 nan 0.000 0.528 149 R N -0.184 120.398 120.500 0.138 0.000 2.334 149 R HA 0.289 4.685 4.340 0.092 0.000 0.220 149 R C -0.989 175.145 176.300 -0.276 0.000 0.917 149 R CA 0.015 56.072 56.100 -0.072 0.000 1.073 149 R CB -0.258 29.962 30.300 -0.134 0.000 1.056 149 R HN 0.504 nan 8.270 nan 0.000 0.506 150 W N 0.089 121.456 121.300 0.113 0.000 2.962 150 W HA 0.573 5.290 4.660 0.094 0.000 0.341 150 W C -0.255 176.308 176.519 0.073 0.000 1.155 150 W CA -0.840 56.582 57.345 0.129 0.000 1.165 150 W CB 1.263 30.874 29.460 0.252 0.000 1.435 150 W HN -0.263 nan 8.180 nan 0.000 0.546 151 M N 2.801 122.586 119.600 0.308 0.000 2.365 151 M HA 0.419 4.954 4.480 0.092 0.000 0.287 151 M C -1.471 174.897 176.300 0.113 0.000 1.154 151 M CA -0.591 54.802 55.300 0.154 0.000 0.941 151 M CB 1.509 34.165 32.600 0.093 0.000 1.704 151 M HN 0.246 nan 8.290 nan 0.000 0.479 152 M N 4.017 123.636 119.600 0.031 0.000 2.250 152 M HA 0.420 4.955 4.480 0.092 0.000 0.344 152 M C -0.276 176.031 176.300 0.011 0.000 1.150 152 M CA 0.118 55.405 55.300 -0.022 0.000 1.147 152 M CB 1.035 33.568 32.600 -0.113 0.000 1.498 152 M HN 0.689 nan 8.290 nan 0.000 0.461 153 M N 2.559 122.176 119.600 0.029 0.000 2.368 153 M HA 0.342 4.878 4.480 0.092 0.000 0.311 153 M C -1.608 174.697 176.300 0.009 0.000 1.168 153 M CA -1.388 53.942 55.300 0.049 0.000 1.044 153 M CB 0.564 33.236 32.600 0.120 0.000 1.506 153 M HN 0.363 nan 8.290 nan 0.000 0.475 154 P HA 0.337 nan 4.420 nan 0.000 0.273 154 P C -0.544 176.754 177.300 -0.003 0.000 1.324 154 P CA 0.258 63.358 63.100 -0.000 0.000 0.728 154 P CB -0.144 31.562 31.700 0.009 0.000 1.614 159 A N 2.008 124.830 122.820 0.005 0.000 2.271 159 A HA 0.918 5.293 4.320 0.092 0.000 0.288 159 A C 0.382 177.968 177.584 0.003 0.000 1.094 159 A CA -0.359 51.681 52.037 0.005 0.000 0.828 159 A CB 0.539 19.539 19.000 0.001 0.000 1.091 159 A HN 1.517 nan 8.150 nan 0.000 0.493 160 A N 2.183 125.004 122.820 0.003 0.000 2.984 160 A HA 0.626 5.001 4.320 0.092 0.000 0.320 160 A C -2.767 174.820 177.584 0.004 0.000 1.142 160 A CA -1.157 50.882 52.037 0.003 0.000 0.772 160 A CB 0.186 19.187 19.000 0.002 0.000 1.195 160 A HN 0.606 nan 8.150 nan 0.000 0.459 161 P HA 0.332 nan 4.420 nan 0.000 0.279 161 P C -0.784 176.531 177.300 0.024 0.000 1.239 161 P CA 0.012 63.122 63.100 0.015 0.000 0.789 161 P CB 1.155 32.864 31.700 0.015 0.000 0.933 162 Q N 1.298 121.117 119.800 0.032 0.000 2.331 162 Q HA 0.250 4.645 4.340 0.092 0.000 0.272 162 Q C -1.269 174.773 176.000 0.069 0.000 1.062 162 Q CA -0.799 55.031 55.803 0.046 0.000 0.806 162 Q CB 1.643 30.395 28.738 0.024 0.000 1.312 162 Q HN 0.577 nan 8.270 nan 0.000 0.431 163 H N 3.834 122.902 119.070 -0.003 0.000 2.690 163 H HA 0.362 4.974 4.556 0.092 0.000 0.314 163 H C -1.270 174.057 175.328 -0.002 0.000 1.069 163 H CA 0.025 56.069 56.048 -0.007 0.000 1.436 163 H CB 0.409 30.163 29.762 -0.012 0.000 1.462 163 H HN 0.471 nan 8.280 nan 0.000 0.511 164 L N 9.101 130.030 121.223 -0.490 0.000 2.276 164 L HA 0.377 4.772 4.340 0.092 0.000 0.286 164 L C -2.131 174.431 176.870 -0.513 0.000 1.024 164 L CA -1.990 52.638 54.840 -0.354 0.000 0.826 164 L CB 1.423 43.388 42.059 -0.155 0.000 1.211 164 L HN 0.642 nan 8.230 nan 0.000 0.422 165 P HA 0.267 nan 4.420 nan 0.000 0.280 165 P C 0.584 177.834 177.300 -0.085 0.000 1.272 165 P CA -0.111 62.884 63.100 -0.175 0.000 0.819 165 P CB 1.327 33.029 31.700 0.002 0.000 1.122 166 G N -0.593 108.183 108.800 -0.041 0.000 2.153 166 G HA2 -0.221 3.794 3.960 0.092 0.000 0.252 166 G HA3 -0.221 3.794 3.960 0.092 0.000 0.252 166 G C -0.130 174.746 174.900 -0.040 0.000 0.994 166 G CA -0.048 45.043 45.100 -0.015 0.000 0.698 166 G HN 0.651 nan 8.290 nan 0.000 0.521 167 Q N -0.665 119.057 119.800 -0.129 0.000 2.353 167 Q HA 0.421 4.817 4.340 0.092 0.000 0.268 167 Q C -1.569 174.266 176.000 -0.274 0.000 1.045 167 Q CA -1.843 53.779 55.803 -0.301 0.000 0.811 167 Q CB 2.573 31.072 28.738 -0.399 0.000 1.305 167 Q HN 0.161 nan 8.270 nan 0.000 0.447 168 P HA -0.032 nan 4.420 nan 0.000 0.233 168 P C 0.124 177.363 177.300 -0.102 0.000 1.167 168 P CA 0.515 63.544 63.100 -0.118 0.000 0.770 168 P CB 0.173 31.898 31.700 0.042 0.000 0.837 169 C N -2.732 116.398 119.300 -0.283 0.000 3.285 169 C HA 0.657 5.173 4.460 0.092 0.000 0.325 169 C C -0.904 173.896 174.990 -0.318 0.000 1.304 169 C CA -0.909 57.952 59.018 -0.262 0.000 1.319 169 C CB 1.863 29.440 27.740 -0.270 0.000 1.640 169 C HN 0.103 nan 8.230 nan 0.000 0.477 170 Q N 0.151 119.770 119.800 -0.301 0.000 2.418 170 Q HA 0.781 5.177 4.340 0.092 0.000 0.276 170 Q C -1.782 174.012 176.000 -0.344 0.000 1.081 170 Q CA -0.474 55.216 55.803 -0.188 0.000 0.864 170 Q CB 2.411 31.084 28.738 -0.109 0.000 1.384 170 Q HN 0.698 nan 8.270 nan 0.000 0.467 171 F N 0.142 120.078 119.950 -0.023 0.000 2.547 171 F HA 0.576 5.158 4.527 0.092 0.000 0.316 171 F C -0.403 175.406 175.800 0.014 0.000 1.121 171 F CA -0.795 57.207 58.000 0.003 0.000 0.911 171 F CB 1.885 40.888 39.000 0.005 0.000 1.179 171 F HN 0.575 nan 8.300 nan 0.000 0.443 172 A N 3.361 126.293 122.820 0.187 0.000 2.304 172 A HA 0.792 5.168 4.320 0.092 0.000 0.301 172 A C -1.384 176.308 177.584 0.181 0.000 1.132 172 A CA -0.432 51.693 52.037 0.145 0.000 0.819 172 A CB 0.713 19.779 19.000 0.109 0.000 1.094 172 A HN 0.597 nan 8.150 nan 0.000 0.492 173 L N 1.443 122.751 121.223 0.143 0.000 2.333 173 L HA 0.464 4.859 4.340 0.092 0.000 0.280 173 L C 0.084 177.084 176.870 0.216 0.000 1.004 173 L CA 0.248 55.189 54.840 0.168 0.000 0.820 173 L CB 1.598 43.697 42.059 0.067 0.000 1.247 173 L HN 0.855 nan 8.230 nan 0.000 0.416 174 Q N 2.263 122.214 119.800 0.251 0.000 2.333 174 Q HA 0.796 5.191 4.340 0.092 0.000 0.267 174 Q C -0.833 175.295 176.000 0.214 0.000 1.012 174 Q CA -0.790 55.149 55.803 0.228 0.000 0.824 174 Q CB 2.057 30.907 28.738 0.187 0.000 1.290 174 Q HN 0.781 nan 8.270 nan 0.000 0.449 175 A N 3.873 126.775 122.820 0.136 0.000 2.388 175 A HA 0.440 4.816 4.320 0.092 0.000 0.257 175 A C -0.599 176.922 177.584 -0.105 0.000 1.095 175 A CA -0.301 51.649 52.037 -0.145 0.000 0.791 175 A CB 0.233 19.103 19.000 -0.215 0.000 1.029 175 A HN 0.704 nan 8.150 nan 0.000 0.489 176 I N 2.362 122.827 120.570 -0.176 0.000 2.321 176 I HA 0.386 4.611 4.170 0.092 0.000 0.291 176 I C 0.214 176.267 176.117 -0.106 0.000 0.998 176 I CA -0.082 61.162 61.300 -0.094 0.000 1.227 176 I CB 1.653 39.616 38.000 -0.062 0.000 1.368 176 I HN 0.512 nan 8.210 nan 0.000 0.466 177 V N 2.352 122.218 119.914 -0.079 0.000 2.919 177 V HA 0.646 4.821 4.120 0.092 0.000 0.316 177 V C -0.396 175.740 176.094 0.071 0.000 1.077 177 V CA -0.691 61.607 62.300 -0.003 0.000 0.977 177 V CB 1.869 33.642 31.823 -0.083 0.000 1.039 177 V HN 0.796 nan 8.190 nan 0.000 0.441 178 E N 3.264 123.561 120.200 0.162 0.000 2.256 178 E HA 0.448 4.853 4.350 0.092 0.000 0.243 178 E C -2.214 174.477 176.600 0.151 0.000 0.925 178 E CA -2.010 54.481 56.400 0.152 0.000 0.748 178 E CB 2.056 31.799 29.700 0.072 0.000 1.206 178 E HN 0.612 nan 8.360 nan 0.000 0.428 179 P HA -0.128 nan 4.420 nan 0.000 0.220 179 P C 0.818 178.157 177.300 0.065 0.000 1.148 179 P CA 0.951 64.160 63.100 0.182 0.000 0.803 179 P CB 0.291 32.090 31.700 0.165 0.000 0.782 180 A N -0.365 122.531 122.820 0.127 0.000 2.066 180 A HA -0.096 4.279 4.320 0.092 0.000 0.218 180 A C 1.865 179.451 177.584 0.003 0.000 1.157 180 A CA 1.324 53.420 52.037 0.100 0.000 0.670 180 A CB -0.622 18.450 19.000 0.121 0.000 0.804 180 A HN 0.159 nan 8.150 nan 0.000 0.453 181 K N -0.920 119.445 120.400 -0.058 0.000 2.387 181 K HA 0.162 4.538 4.320 0.092 0.000 0.203 181 K C -0.490 175.953 176.600 -0.262 0.000 1.030 181 K CA -0.234 55.987 56.287 -0.110 0.000 1.099 181 K CB 0.419 32.885 32.500 -0.058 0.000 0.863 181 K HN 0.304 nan 8.250 nan 0.000 0.529 182 K N 1.564 121.667 120.400 -0.496 0.000 3.177 182 K HA -0.237 4.138 4.320 0.092 0.000 0.266 182 K C -0.361 175.787 176.600 -0.753 0.000 0.937 182 K CA 0.618 56.159 56.287 -1.244 0.000 0.702 182 K CB -1.041 30.702 32.500 -1.261 0.000 1.365 182 K HN 0.254 nan 8.250 nan 0.000 0.466 183 R N 0.675 121.022 120.500 -0.256 0.000 2.599 183 R HA 0.334 4.730 4.340 0.092 0.000 0.295 183 R C -0.548 175.878 176.300 0.209 0.000 0.963 183 R CA -0.693 55.426 56.100 0.032 0.000 0.883 183 R CB 1.480 31.784 30.300 0.005 0.000 1.171 183 R HN -0.011 nan 8.270 nan 0.000 0.450 184 V N 3.589 123.643 119.914 0.233 0.000 2.455 184 V HA 0.037 4.213 4.120 0.092 0.000 0.273 184 V C 1.298 177.457 176.094 0.108 0.000 1.045 184 V CA 0.146 62.500 62.300 0.090 0.000 0.976 184 V CB 1.198 32.947 31.823 -0.123 0.000 0.993 184 V HN 0.966 nan 8.190 nan 0.000 0.475 185 S N 3.805 119.509 115.700 0.006 0.000 2.348 185 S HA 0.034 4.559 4.470 0.092 0.000 0.219 185 S C 0.872 175.486 174.600 0.024 0.000 1.033 185 S CA 0.915 59.129 58.200 0.023 0.000 0.974 185 S CB 0.164 63.357 63.200 -0.013 0.000 0.868 185 S HN 1.076 nan 8.310 nan 0.000 0.459 186 S N -1.305 114.319 115.700 -0.126 0.000 2.656 186 S HA 0.699 5.224 4.470 0.092 0.000 0.273 186 S C -1.528 172.851 174.600 -0.370 0.000 1.168 186 S CA -0.946 57.189 58.200 -0.108 0.000 0.817 186 S CB 0.804 64.014 63.200 0.017 0.000 1.146 186 S HN 0.215 nan 8.310 nan 0.000 0.475 187 F N 0.846 120.831 119.950 0.058 0.000 2.507 187 F HA 0.571 5.153 4.527 0.092 0.000 0.325 187 F C 0.336 176.173 175.800 0.060 0.000 1.116 187 F CA -0.479 57.547 58.000 0.044 0.000 0.930 187 F CB 1.969 40.982 39.000 0.021 0.000 1.146 187 F HN 0.769 nan 8.300 nan 0.000 0.447 188 E N 2.188 122.528 120.200 0.234 0.000 2.174 188 E HA 0.642 5.047 4.350 0.092 0.000 0.282 188 E C -1.030 175.688 176.600 0.197 0.000 0.992 188 E CA -0.801 55.707 56.400 0.181 0.000 0.803 188 E CB 1.364 31.148 29.700 0.141 0.000 1.090 188 E HN 0.730 nan 8.360 nan 0.000 0.396 189 A N 5.837 128.758 122.820 0.169 0.000 2.302 189 A HA 0.391 4.766 4.320 0.092 0.000 0.295 189 A C -0.658 177.140 177.584 0.357 0.000 1.235 189 A CA -0.402 51.759 52.037 0.206 0.000 0.876 189 A CB 0.016 18.987 19.000 -0.050 0.000 1.133 189 A HN 0.639 nan 8.150 nan 0.000 0.533 190 L N 3.999 125.453 121.223 0.384 0.000 2.319 190 L HA 0.432 4.828 4.340 0.092 0.000 0.281 190 L C 0.130 177.098 176.870 0.164 0.000 1.005 190 L CA -0.413 54.593 54.840 0.278 0.000 0.828 190 L CB 1.520 43.689 42.059 0.183 0.000 1.227 190 L HN 0.708 nan 8.230 nan 0.000 0.415 191 I N 3.947 124.505 120.570 -0.021 0.000 2.692 191 I HA 0.143 4.368 4.170 0.092 0.000 0.284 191 I C -0.153 175.789 176.117 -0.292 0.000 1.159 191 I CA 0.109 61.079 61.300 -0.551 0.000 1.423 191 I CB 0.080 37.787 38.000 -0.488 0.000 1.380 191 I HN 0.636 nan 8.210 nan 0.000 0.580 192 R N 4.639 124.915 120.500 -0.372 0.000 2.837 192 R HA 0.363 4.758 4.340 0.092 0.000 0.271 192 R C -0.658 175.525 176.300 -0.195 0.000 0.993 192 R CA -0.720 55.268 56.100 -0.188 0.000 0.931 192 R CB 1.810 32.044 30.300 -0.111 0.000 1.206 192 R HN 0.754 nan 8.270 nan 0.000 0.474 193 S N 0.594 116.221 115.700 -0.122 0.000 2.600 193 S HA 0.204 4.729 4.470 0.092 0.000 0.265 193 S C -1.727 172.826 174.600 -0.079 0.000 1.325 193 S CA -0.838 57.296 58.200 -0.110 0.000 1.002 193 S CB 0.901 64.049 63.200 -0.086 0.000 0.921 193 S HN 0.290 nan 8.310 nan 0.000 0.554 194 P HA -0.006 nan 4.420 nan 0.000 0.223 194 P C 0.840 178.184 177.300 0.073 0.000 1.144 194 P CA 1.088 64.180 63.100 -0.013 0.000 0.783 194 P CB -0.199 31.487 31.700 -0.024 0.000 0.771 195 T N -3.107 111.457 114.554 0.016 0.000 3.037 195 T HA 0.310 4.716 4.350 0.092 0.000 0.251 195 T C 1.411 176.113 174.700 0.004 0.000 1.079 195 T CA 0.699 62.801 62.100 0.004 0.000 1.067 195 T CB 0.039 68.891 68.868 -0.026 0.000 0.948 195 T HN 0.217 nan 8.240 nan 0.000 0.496 196 G N 1.141 109.943 108.800 0.003 0.000 2.154 196 G HA2 -0.040 3.975 3.960 0.092 0.000 0.186 196 G HA3 -0.040 3.975 3.960 0.092 0.000 0.186 196 G C 0.379 175.271 174.900 -0.014 0.000 1.000 196 G CA -0.427 44.674 45.100 0.001 0.000 0.664 196 G HN 0.799 nan 8.290 nan 0.000 0.513 197 G N 0.296 109.080 108.800 -0.025 0.000 2.621 197 G HA2 0.651 4.666 3.960 0.092 0.000 0.271 197 G HA3 0.651 4.666 3.960 0.092 0.000 0.271 197 G C 0.852 175.741 174.900 -0.018 0.000 1.236 197 G CA 0.796 45.883 45.100 -0.022 0.000 0.958 197 G HN 1.592 nan 8.290 nan 0.000 0.512 198 S N -0.060 115.639 115.700 -0.001 0.000 2.596 198 S HA 0.207 4.733 4.470 0.092 0.000 0.260 198 S C -1.582 173.035 174.600 0.027 0.000 1.336 198 S CA -0.653 57.559 58.200 0.020 0.000 0.993 198 S CB 1.421 64.641 63.200 0.033 0.000 0.923 198 S HN 0.247 nan 8.310 nan 0.000 0.567 199 P HA -0.069 nan 4.420 nan 0.000 0.218 199 P C 1.447 178.881 177.300 0.224 0.000 1.148 199 P CA 0.629 63.821 63.100 0.154 0.000 0.822 199 P CB -0.129 31.680 31.700 0.182 0.000 0.784 200 V N -0.241 119.749 119.914 0.126 0.000 2.427 200 V HA -0.209 3.966 4.120 0.092 0.000 0.248 200 V C 2.413 178.548 176.094 0.069 0.000 1.051 200 V CA 1.732 64.091 62.300 0.099 0.000 1.048 200 V CB -1.026 30.825 31.823 0.046 0.000 0.666 200 V HN 0.170 nan 8.190 nan 0.000 0.456 201 E N -0.534 119.686 120.200 0.033 0.000 2.150 201 E HA -0.254 4.152 4.350 0.092 0.000 0.193 201 E C 2.092 178.665 176.600 -0.045 0.000 0.985 201 E CA 1.436 57.831 56.400 -0.008 0.000 0.814 201 E CB -0.050 29.640 29.700 -0.017 0.000 0.752 201 E HN 0.529 nan 8.360 nan 0.000 0.466 202 M N -0.584 118.982 119.600 -0.056 0.000 2.098 202 M HA -0.058 4.478 4.480 0.092 0.000 0.262 202 M C 1.393 177.529 176.300 -0.274 0.000 1.072 202 M CA 1.576 56.767 55.300 -0.181 0.000 1.133 202 M CB -0.203 32.264 32.600 -0.222 0.000 1.344 202 M HN 0.074 nan 8.290 nan 0.000 0.414 203 F N 0.197 120.086 119.950 -0.102 0.000 2.407 203 F HA 0.089 4.671 4.527 0.093 0.000 0.299 203 F C 2.332 178.040 175.800 -0.154 0.000 1.097 203 F CA 1.069 58.989 58.000 -0.133 0.000 1.422 203 F CB -0.895 38.066 39.000 -0.065 0.000 1.067 203 F HN 0.278 nan 8.300 nan 0.000 0.539 204 A N -0.258 122.581 122.820 0.031 0.000 2.015 204 A HA 0.054 4.430 4.320 0.092 0.000 0.219 204 A C 2.314 179.852 177.584 -0.075 0.000 1.163 204 A CA 1.350 53.375 52.037 -0.019 0.000 0.646 204 A CB -0.947 18.044 19.000 -0.015 0.000 0.806 204 A HN 0.259 nan 8.150 nan 0.000 0.448 205 A N -0.746 121.995 122.820 -0.131 0.000 2.119 205 A HA 0.291 4.667 4.320 0.092 0.000 0.216 205 A C 0.796 178.250 177.584 -0.216 0.000 1.152 205 A CA 0.272 52.211 52.037 -0.164 0.000 0.708 205 A CB -0.157 18.732 19.000 -0.185 0.000 0.805 205 A HN 0.339 nan 8.150 nan 0.000 0.460 206 I N 0.524 120.926 120.570 -0.279 0.000 2.440 206 I HA 0.389 4.615 4.170 0.092 0.000 0.294 206 I C 0.909 176.938 176.117 -0.146 0.000 0.995 206 I CA -0.877 60.240 61.300 -0.304 0.000 1.306 206 I CB 0.532 38.228 38.000 -0.507 0.000 1.407 206 I HN 0.201 nan 8.210 nan 0.000 0.501 207 A N 4.467 127.221 122.820 -0.110 0.000 2.498 207 A HA 0.388 4.763 4.320 0.092 0.000 0.239 207 A C 1.393 178.949 177.584 -0.047 0.000 1.068 207 A CA 0.429 52.430 52.037 -0.060 0.000 0.766 207 A CB 0.233 19.210 19.000 -0.038 0.000 1.003 207 A HN 0.979 nan 8.150 nan 0.000 0.497 208 A N 1.451 124.245 122.820 -0.044 0.000 1.917 208 A HA -0.166 4.209 4.320 0.092 0.000 0.219 208 A C 1.797 179.342 177.584 -0.064 0.000 1.182 208 A CA 1.828 53.829 52.037 -0.061 0.000 0.633 208 A CB -0.458 18.510 19.000 -0.053 0.000 0.819 208 A HN 0.912 nan 8.150 nan 0.000 0.448 209 E N -0.420 119.773 120.200 -0.012 0.000 2.482 209 E HA -0.092 4.313 4.350 0.092 0.000 0.196 209 E C -0.100 176.545 176.600 0.075 0.000 1.047 209 E CA 0.913 57.336 56.400 0.037 0.000 0.869 209 E CB -0.245 29.490 29.700 0.059 0.000 0.836 209 E HN 0.582 nan 8.360 nan 0.000 0.520 210 D N 0.823 121.250 120.400 0.046 0.000 2.395 210 D HA 0.138 4.833 4.640 0.092 0.000 0.213 210 D C 1.438 177.796 176.300 0.096 0.000 1.110 210 D CA -0.150 53.901 54.000 0.086 0.000 0.835 210 D CB 0.295 41.134 40.800 0.065 0.000 0.965 210 D HN 0.144 nan 8.370 nan 0.000 0.505 211 R N -0.282 120.235 120.500 0.028 0.000 2.115 211 R HA -0.060 4.335 4.340 0.092 0.000 0.226 211 R C 1.570 177.936 176.300 0.109 0.000 1.100 211 R CA 0.808 56.969 56.100 0.101 0.000 0.980 211 R CB 0.038 30.328 30.300 -0.017 0.000 0.875 211 R HN 0.147 nan 8.270 nan 0.000 0.445 212 Y N 0.475 120.759 120.300 -0.027 0.000 2.200 212 Y HA -0.111 4.496 4.550 0.095 0.000 0.290 212 Y C 2.478 178.199 175.900 -0.297 0.000 1.137 212 Y CA 1.014 58.973 58.100 -0.236 0.000 1.163 212 Y CB -0.348 37.815 38.460 -0.495 0.000 0.988 212 Y HN -0.043 nan 8.280 nan 0.000 0.518 213 R N -0.495 119.972 120.500 -0.055 0.000 2.075 213 R HA -0.198 4.197 4.340 0.092 0.000 0.232 213 R C 2.279 178.599 176.300 0.034 0.000 1.126 213 R CA 1.546 57.655 56.100 0.015 0.000 0.963 213 R CB -0.781 29.633 30.300 0.190 0.000 0.858 213 R HN 0.353 nan 8.270 nan 0.000 0.435 214 F N 1.871 121.820 119.950 -0.002 0.000 2.126 214 F HA -0.248 4.334 4.527 0.093 0.000 0.299 214 F C 2.023 177.848 175.800 0.041 0.000 1.096 214 F CA 2.083 60.080 58.000 -0.005 0.000 1.255 214 F CB -0.297 38.678 39.000 -0.041 0.000 0.997 214 F HN 0.118 nan 8.300 nan 0.000 0.479 215 D N 0.325 120.856 120.400 0.219 0.000 2.123 215 D HA -0.206 4.490 4.640 0.092 0.000 0.196 215 D C 2.107 178.432 176.300 0.042 0.000 0.992 215 D CA 1.362 55.502 54.000 0.233 0.000 0.833 215 D CB -0.315 40.701 40.800 0.359 0.000 0.954 215 D HN 0.356 nan 8.370 nan 0.000 0.455 216 L N 0.673 121.877 121.223 -0.031 0.000 2.044 216 L HA -0.026 4.369 4.340 0.092 0.000 0.205 216 L C 2.082 178.848 176.870 -0.172 0.000 1.075 216 L CA 1.550 56.338 54.840 -0.087 0.000 0.747 216 L CB -0.377 41.579 42.059 -0.172 0.000 0.903 216 L HN -0.050 nan 8.230 nan 0.000 0.435 217 E N -0.453 119.557 120.200 -0.317 0.000 2.150 217 E HA -0.154 4.251 4.350 0.092 0.000 0.193 217 E C 2.223 178.820 176.600 -0.005 0.000 0.985 217 E CA 1.278 57.507 56.400 -0.284 0.000 0.814 217 E CB -0.224 29.327 29.700 -0.248 0.000 0.752 217 E HN 0.706 nan 8.360 nan 0.000 0.466 218 S N 1.097 116.686 115.700 -0.186 0.000 2.442 218 S HA -0.077 4.448 4.470 0.092 0.000 0.236 218 S C 1.699 176.401 174.600 0.170 0.000 1.007 218 S CA 0.644 58.808 58.200 -0.061 0.000 0.965 218 S CB -0.030 62.904 63.200 -0.443 0.000 0.773 218 S HN 0.007 nan 8.310 nan 0.000 0.504 219 K N 1.834 122.221 120.400 -0.023 0.000 2.362 219 K HA 0.239 4.614 4.320 0.092 0.000 0.200 219 K C 2.250 178.391 176.600 -0.765 0.000 1.046 219 K CA 1.003 57.036 56.287 -0.423 0.000 0.952 219 K CB -1.050 31.223 32.500 -0.379 0.000 0.753 219 K HN 0.540 nan 8.250 nan 0.000 0.466 220 A N 0.283 122.924 122.820 -0.300 0.000 1.972 220 A HA -0.164 4.212 4.320 0.092 0.000 0.219 220 A C 1.753 179.119 177.584 -0.362 0.000 1.169 220 A CA 1.164 53.006 52.037 -0.326 0.000 0.635 220 A CB -0.597 18.242 19.000 -0.269 0.000 0.810 220 A HN 0.282 nan 8.150 nan 0.000 0.446 221 Y N -0.539 119.691 120.300 -0.115 0.000 2.457 221 Y HA 0.139 4.744 4.550 0.092 0.000 0.292 221 Y C 2.687 178.485 175.900 -0.170 0.000 1.125 221 Y CA 0.502 58.579 58.100 -0.039 0.000 1.254 221 Y CB -0.300 38.228 38.460 0.113 0.000 1.012 221 Y HN 0.322 nan 8.280 nan 0.000 0.555 222 A N -0.394 122.158 122.820 -0.447 0.000 1.930 222 A HA -0.045 4.330 4.320 0.092 0.000 0.215 222 A C 1.668 179.080 177.584 -0.287 0.000 1.176 222 A CA 1.024 52.617 52.037 -0.739 0.000 0.632 222 A CB -0.857 17.303 19.000 -1.400 0.000 0.819 222 A HN 0.338 nan 8.150 nan 0.000 0.445 223 F N 0.366 120.191 119.950 -0.209 0.000 2.206 223 F HA 0.044 4.625 4.527 0.091 0.000 0.298 223 F C 2.768 178.496 175.800 -0.121 0.000 1.090 223 F CA 0.159 58.068 58.000 -0.153 0.000 1.323 223 F CB -1.182 37.721 39.000 -0.162 0.000 1.028 223 F HN 0.256 nan 8.300 nan 0.000 0.492 224 A N 0.215 123.069 122.820 0.056 0.000 1.902 224 A HA -0.165 4.211 4.320 0.092 0.000 0.217 224 A C 2.209 179.804 177.584 0.018 0.000 1.181 224 A CA 1.554 53.601 52.037 0.017 0.000 0.623 224 A CB -1.163 17.832 19.000 -0.008 0.000 0.818 224 A HN 0.318 nan 8.150 nan 0.000 0.443 225 L N -0.148 121.084 121.223 0.015 0.000 2.012 225 L HA -0.118 4.277 4.340 0.092 0.000 0.210 225 L C 2.690 179.548 176.870 -0.021 0.000 1.073 225 L CA 2.386 57.227 54.840 0.001 0.000 0.748 225 L CB -0.832 41.228 42.059 0.002 0.000 0.891 225 L HN 0.348 nan 8.230 nan 0.000 0.431 226 A N -0.770 122.045 122.820 -0.009 0.000 1.933 226 A HA -0.053 4.323 4.320 0.092 0.000 0.218 226 A C 2.308 179.891 177.584 -0.003 0.000 1.175 226 A CA 1.465 53.498 52.037 -0.007 0.000 0.628 226 A CB -1.506 17.520 19.000 0.044 0.000 0.814 226 A HN 0.544 nan 8.150 nan 0.000 0.444 227 G N -1.206 107.597 108.800 0.005 0.000 2.443 227 G HA2 -0.117 3.898 3.960 0.092 0.000 0.219 227 G HA3 -0.117 3.898 3.960 0.092 0.000 0.219 227 G C 1.597 176.492 174.900 -0.009 0.000 1.131 227 G CA 0.918 46.015 45.100 -0.006 0.000 0.775 227 G HN 0.637 nan 8.290 nan 0.000 0.547 228 Q N -0.741 119.052 119.800 -0.011 0.000 2.226 228 Q HA 0.237 4.632 4.340 0.092 0.000 0.199 228 Q C 0.738 176.725 176.000 -0.020 0.000 0.945 228 Q CA -0.224 55.572 55.803 -0.012 0.000 0.861 228 Q CB 0.065 28.799 28.738 -0.007 0.000 0.953 228 Q HN 0.207 nan 8.270 nan 0.000 0.490 229 L N 2.467 123.666 121.223 -0.039 0.000 2.554 229 L HA -0.075 4.321 4.340 0.092 0.000 0.293 229 L C -1.625 175.228 176.870 -0.030 0.000 1.252 229 L CA 0.042 54.845 54.840 -0.061 0.000 0.862 229 L CB -0.219 41.762 42.059 -0.132 0.000 1.113 229 L HN 0.028 nan 8.230 nan 0.000 0.510 230 P HA -0.010 nan 4.420 nan 0.000 0.240 230 P C 1.086 178.418 177.300 0.053 0.000 1.190 230 P CA 0.023 63.136 63.100 0.022 0.000 0.781 230 P CB 0.452 32.174 31.700 0.036 0.000 0.931 231 L N -2.379 118.883 121.223 0.065 0.000 3.415 231 L HA -0.393 4.002 4.340 0.092 0.000 0.185 231 L C 1.422 178.466 176.870 0.290 0.000 4.448 231 L CA 2.816 57.749 54.840 0.155 0.000 0.483 231 L CB -2.064 40.058 42.059 0.105 0.000 3.552 231 L HN 0.370 nan 8.230 nan 0.000 0.712 232 G N -1.581 107.312 108.800 0.156 0.000 2.523 232 G HA2 -0.421 3.595 3.960 0.092 0.000 0.271 232 G HA3 -0.421 3.595 3.960 0.092 0.000 0.271 232 G C 0.469 175.387 174.900 0.030 0.000 1.146 232 G CA 0.440 45.601 45.100 0.101 0.000 0.961 232 G HN 0.661 nan 8.290 nan 0.000 0.549 233 K N 1.478 121.813 120.400 -0.108 0.000 2.500 233 K HA 0.271 4.646 4.320 0.092 0.000 0.206 233 K C 0.133 176.599 176.600 -0.223 0.000 1.034 233 K CA 0.034 56.220 56.287 -0.168 0.000 1.179 233 K CB 0.155 32.539 32.500 -0.192 0.000 0.884 233 K HN 0.598 nan 8.250 nan 0.000 0.493 234 H N 0.576 119.701 119.070 0.093 0.000 2.472 234 H HA 0.181 4.792 4.556 0.092 0.000 0.335 234 H C -0.104 175.291 175.328 0.110 0.000 1.136 234 H CA -0.501 55.617 56.048 0.116 0.000 1.264 234 H CB 1.050 30.956 29.762 0.240 0.000 1.486 234 H HN -0.032 nan 8.280 nan 0.000 0.517 235 Q N 1.142 121.065 119.800 0.205 0.000 2.312 235 Q HA 0.270 4.665 4.340 0.092 0.000 0.236 235 Q C -0.921 175.197 176.000 0.195 0.000 0.965 235 Q CA -0.769 55.122 55.803 0.147 0.000 0.894 235 Q CB 1.496 30.289 28.738 0.092 0.000 1.225 235 Q HN 0.328 nan 8.270 nan 0.000 0.478 236 L N 1.253 122.570 121.223 0.158 0.000 2.319 236 L HA 0.578 4.973 4.340 0.092 0.000 0.281 236 L C -1.334 175.625 176.870 0.148 0.000 1.005 236 L CA -0.177 54.767 54.840 0.174 0.000 0.828 236 L CB 1.357 43.515 42.059 0.164 0.000 1.227 236 L HN 0.634 nan 8.230 nan 0.000 0.415 237 A N 6.855 129.761 122.820 0.144 0.000 2.274 237 A HA 0.724 5.100 4.320 0.092 0.000 0.309 237 A C -0.438 177.219 177.584 0.122 0.000 1.226 237 A CA -0.521 51.592 52.037 0.126 0.000 0.853 237 A CB 0.084 19.151 19.000 0.112 0.000 1.146 237 A HN 0.797 nan 8.150 nan 0.000 0.518 238 I N 0.099 120.743 120.570 0.122 0.000 2.569 238 I HA 0.484 4.709 4.170 0.092 0.000 0.296 238 I C -0.681 175.511 176.117 0.125 0.000 1.028 238 I CA -1.021 60.341 61.300 0.103 0.000 1.082 238 I CB 2.077 40.112 38.000 0.059 0.000 1.264 238 I HN 0.404 nan 8.210 nan 0.000 0.429 239 N N 6.412 125.199 118.700 0.146 0.000 2.419 239 N HA 0.572 5.367 4.740 0.092 0.000 0.264 239 N C -1.133 174.460 175.510 0.138 0.000 1.031 239 N CA -0.247 52.886 53.050 0.139 0.000 0.951 239 N CB 2.132 40.708 38.487 0.149 0.000 1.101 239 N HN 0.532 nan 8.380 nan 0.000 0.488 240 L N 2.206 123.494 121.223 0.108 0.000 2.422 240 L HA 0.465 4.860 4.340 0.092 0.000 0.264 240 L C -0.230 176.668 176.870 0.046 0.000 0.984 240 L CA -0.824 54.072 54.840 0.094 0.000 0.819 240 L CB 2.366 44.488 42.059 0.106 0.000 1.330 240 L HN 0.244 nan 8.230 nan 0.000 0.410 241 L N 3.828 125.067 121.223 0.027 0.000 2.416 241 L HA 0.146 4.542 4.340 0.092 0.000 0.272 241 L C -1.427 175.407 176.870 -0.061 0.000 1.161 241 L CA -1.312 53.526 54.840 -0.004 0.000 0.845 241 L CB 0.649 42.753 42.059 0.074 0.000 1.119 241 L HN 0.407 nan 8.230 nan 0.000 0.464 242 P HA -0.154 nan 4.420 nan 0.000 0.216 242 P C 1.445 178.337 177.300 -0.681 0.000 1.153 242 P CA 1.304 64.301 63.100 -0.171 0.000 0.858 242 P CB 0.155 31.755 31.700 -0.168 0.000 0.789 243 G N -0.010 108.354 108.800 -0.727 0.000 2.450 243 G HA2 -0.267 3.748 3.960 0.092 0.000 0.220 243 G HA3 -0.267 3.748 3.960 0.092 0.000 0.220 243 G C 1.566 175.769 174.900 -1.162 0.000 1.130 243 G CA 1.291 45.630 45.100 -1.268 0.000 0.760 243 G HN 0.413 nan 8.290 nan 0.000 0.557 244 S N -0.072 115.280 115.700 -0.579 0.000 2.515 244 S HA 0.166 4.691 4.470 0.092 0.000 0.231 244 S C 2.074 176.563 174.600 -0.184 0.000 0.987 244 S CA 0.518 58.538 58.200 -0.300 0.000 0.936 244 S CB -0.059 63.130 63.200 -0.019 0.000 0.766 244 S HN 0.295 nan 8.310 nan 0.000 0.528 245 L N -0.068 121.012 121.223 -0.238 0.000 2.298 245 L HA 0.212 4.607 4.340 0.092 0.000 0.209 245 L C 0.536 177.410 176.870 0.007 0.000 1.084 245 L CA 0.212 55.016 54.840 -0.059 0.000 0.816 245 L CB -0.178 41.905 42.059 0.040 0.000 0.967 245 L HN 0.521 nan 8.230 nan 0.000 0.460 246 Y N -2.127 118.207 120.300 0.057 0.000 2.958 246 Y HA 0.374 4.977 4.550 0.088 0.000 0.336 246 Y C 0.780 176.725 175.900 0.075 0.000 1.160 246 Y CA -0.593 57.537 58.100 0.050 0.000 1.292 246 Y CB -0.457 38.023 38.460 0.032 0.000 1.306 246 Y HN 0.063 nan 8.280 nan 0.000 0.547 247 H N 0.138 119.248 119.070 0.067 0.000 1.829 247 H HA 0.156 4.766 4.556 0.091 0.000 0.154 247 H C -0.591 174.824 175.328 0.145 0.000 0.995 247 H CA 0.126 56.202 56.048 0.046 0.000 0.966 247 H CB 0.536 30.259 29.762 -0.066 0.000 0.844 247 H HN 0.529 nan 8.280 nan 0.000 0.340 248 H N 1.051 119.994 119.070 -0.213 0.000 2.517 248 H HA 0.269 4.880 4.556 0.091 0.000 0.346 248 H C -1.584 173.724 175.328 -0.034 0.000 1.222 248 H CA -1.853 54.091 56.048 -0.174 0.000 1.314 248 H CB 1.379 31.070 29.762 -0.119 0.000 1.609 248 H HN 0.211 nan 8.280 nan 0.000 0.571 249 P HA -0.014 nan 4.420 nan 0.000 0.231 249 P C -0.019 177.341 177.300 0.100 0.000 1.168 249 P CA 0.868 64.012 63.100 0.073 0.000 0.779 249 P CB 0.441 32.161 31.700 0.034 0.000 0.844 250 D N -1.384 119.100 120.400 0.139 0.000 2.670 250 D HA 0.216 4.911 4.640 0.092 0.000 0.255 250 D C 1.134 177.543 176.300 0.181 0.000 1.286 250 D CA -0.457 53.629 54.000 0.144 0.000 0.830 250 D CB -0.173 40.718 40.800 0.152 0.000 1.065 250 D HN -0.053 nan 8.370 nan 0.000 0.486 251 A N 0.317 123.234 122.820 0.161 0.000 1.898 251 A HA -0.067 4.309 4.320 0.092 0.000 0.216 251 A C 2.201 179.911 177.584 0.209 0.000 1.181 251 A CA 1.186 53.324 52.037 0.168 0.000 0.620 251 A CB -0.586 18.491 19.000 0.128 0.000 0.819 251 A HN 0.191 nan 8.150 nan 0.000 0.442 252 V N -0.099 119.903 119.914 0.147 0.000 2.358 252 V HA -0.163 4.012 4.120 0.092 0.000 0.246 252 V C 2.813 178.978 176.094 0.120 0.000 1.047 252 V CA 1.956 64.328 62.300 0.120 0.000 1.035 252 V CB -1.376 30.485 31.823 0.063 0.000 0.658 252 V HN 0.607 nan 8.190 nan 0.000 0.452 253 G N -1.656 107.215 108.800 0.118 0.000 2.422 253 G HA2 -0.318 3.697 3.960 0.092 0.000 0.218 253 G HA3 -0.318 3.697 3.960 0.092 0.000 0.218 253 G C 1.366 176.337 174.900 0.119 0.000 1.146 253 G CA 0.691 45.847 45.100 0.093 0.000 0.769 253 G HN 0.624 nan 8.290 nan 0.000 0.547 254 W N 0.550 121.865 121.300 0.024 0.000 2.355 254 W HA -0.004 4.709 4.660 0.089 0.000 0.309 254 W C 2.215 178.761 176.519 0.045 0.000 1.206 254 W CA 1.050 58.409 57.345 0.023 0.000 1.284 254 W CB -0.295 29.170 29.460 0.009 0.000 1.145 254 W HN 0.145 nan 8.180 nan 0.000 0.502 255 L N 0.213 121.607 121.223 0.284 0.000 2.093 255 L HA -0.188 4.207 4.340 0.092 0.000 0.208 255 L C 2.483 179.328 176.870 -0.041 0.000 1.085 255 L CA 2.033 57.002 54.840 0.214 0.000 0.755 255 L CB -1.098 41.156 42.059 0.324 0.000 0.904 255 L HN 0.079 nan 8.230 nan 0.000 0.435 256 M N -0.523 119.044 119.600 -0.056 0.000 2.086 256 M HA -0.198 4.337 4.480 0.092 0.000 0.261 256 M C 1.734 177.918 176.300 -0.193 0.000 1.067 256 M CA 1.767 56.992 55.300 -0.125 0.000 1.116 256 M CB -0.666 31.895 32.600 -0.064 0.000 1.348 256 M HN 0.195 nan 8.290 nan 0.000 0.407 257 D N -0.930 119.348 120.400 -0.204 0.000 2.144 257 D HA -0.130 4.566 4.640 0.092 0.000 0.199 257 D C 2.149 178.259 176.300 -0.317 0.000 0.984 257 D CA 1.565 55.422 54.000 -0.238 0.000 0.834 257 D CB -0.460 40.200 40.800 -0.233 0.000 0.955 257 D HN 0.426 nan 8.370 nan 0.000 0.465 258 S N -0.135 115.298 115.700 -0.445 0.000 2.387 258 S HA -0.094 4.432 4.470 0.092 0.000 0.226 258 S C 1.941 176.395 174.600 -0.243 0.000 1.026 258 S CA 0.824 58.781 58.200 -0.404 0.000 0.972 258 S CB -0.087 62.753 63.200 -0.599 0.000 0.814 258 S HN 0.279 nan 8.310 nan 0.000 0.477 259 L N -0.007 120.940 121.223 -0.460 0.000 2.179 259 L HA 0.301 4.697 4.340 0.092 0.000 0.208 259 L C 2.043 178.687 176.870 -0.376 0.000 1.096 259 L CA 1.362 55.764 54.840 -0.729 0.000 0.779 259 L CB -0.812 40.532 42.059 -1.192 0.000 0.922 259 L HN 0.207 nan 8.230 nan 0.000 0.443 260 L N 0.449 121.504 121.223 -0.280 0.000 2.156 260 L HA -0.003 4.393 4.340 0.092 0.000 0.208 260 L C 2.797 179.578 176.870 -0.148 0.000 1.095 260 L CA 0.948 55.675 54.840 -0.187 0.000 0.770 260 L CB -0.679 41.288 42.059 -0.153 0.000 0.914 260 L HN 0.451 nan 8.230 nan 0.000 0.439 261 A N -0.334 122.392 122.820 -0.157 0.000 2.168 261 A HA 0.096 4.471 4.320 0.092 0.000 0.215 261 A C 2.210 179.734 177.584 -0.101 0.000 1.152 261 A CA 1.162 53.126 52.037 -0.122 0.000 0.716 261 A CB -0.350 18.569 19.000 -0.134 0.000 0.794 261 A HN 0.351 nan 8.150 nan 0.000 0.465 262 A N -1.833 120.920 122.820 -0.112 0.000 2.275 262 A HA 0.442 4.817 4.320 0.092 0.000 0.212 262 A C 1.672 179.213 177.584 -0.071 0.000 1.201 262 A CA 1.046 53.039 52.037 -0.074 0.000 0.843 262 A CB -0.657 18.318 19.000 -0.041 0.000 0.873 262 A HN 1.722 nan 8.150 nan 0.000 0.492 263 G N -1.128 107.620 108.800 -0.087 0.000 2.157 263 G HA2 -0.205 3.811 3.960 0.092 0.000 0.248 263 G HA3 -0.205 3.811 3.960 0.092 0.000 0.248 263 G C 0.099 174.952 174.900 -0.079 0.000 0.979 263 G CA 0.379 45.437 45.100 -0.070 0.000 0.650 263 G HN 0.448 nan 8.290 nan 0.000 0.529 264 L N -0.245 120.907 121.223 -0.119 0.000 2.431 264 L HA 0.791 5.186 4.340 0.092 0.000 0.260 264 L C 0.762 177.549 176.870 -0.137 0.000 1.098 264 L CA -1.272 53.491 54.840 -0.128 0.000 0.800 264 L CB 0.651 42.597 42.059 -0.189 0.000 1.210 264 L HN -0.069 nan 8.230 nan 0.000 0.465 265 R N 0.644 121.076 120.500 -0.113 0.000 2.604 265 R HA 0.336 4.731 4.340 0.092 0.000 0.287 265 R C -1.878 174.355 176.300 -0.113 0.000 0.970 265 R CA -2.474 53.567 56.100 -0.099 0.000 0.946 265 R CB 0.925 31.188 30.300 -0.062 0.000 1.127 265 R HN 0.221 nan 8.270 nan 0.000 0.473 266 P HA -0.179 nan 4.420 nan 0.000 0.215 266 P C 0.554 177.820 177.300 -0.056 0.000 1.157 266 P CA 1.423 64.469 63.100 -0.090 0.000 0.874 266 P CB 0.156 31.815 31.700 -0.068 0.000 0.790 267 D N -0.697 119.679 120.400 -0.040 0.000 2.350 267 D HA -0.195 4.500 4.640 0.092 0.000 0.216 267 D C 1.787 178.081 176.300 -0.011 0.000 0.968 267 D CA 0.726 54.714 54.000 -0.020 0.000 0.894 267 D CB -0.515 40.275 40.800 -0.017 0.000 0.909 267 D HN 0.312 nan 8.370 nan 0.000 0.520 268 Q N 0.258 120.045 119.800 -0.022 0.000 2.354 268 Q HA 0.072 4.467 4.340 0.092 0.000 0.203 268 Q C 0.074 176.082 176.000 0.013 0.000 0.933 268 Q CA 0.143 55.945 55.803 -0.003 0.000 0.901 268 Q CB 0.713 29.442 28.738 -0.015 0.000 1.007 268 Q HN 0.058 nan 8.270 nan 0.000 0.495 269 V N 1.886 121.793 119.914 -0.012 0.000 2.394 269 V HA 0.325 4.500 4.120 0.092 0.000 0.282 269 V C -0.486 175.640 176.094 0.054 0.000 1.031 269 V CA -0.537 61.775 62.300 0.019 0.000 0.881 269 V CB 1.397 33.187 31.823 -0.054 0.000 0.982 269 V HN 0.219 nan 8.190 nan 0.000 0.451 270 L N 5.999 127.276 121.223 0.090 0.000 2.362 270 L HA 0.645 5.041 4.340 0.092 0.000 0.275 270 L C -0.824 176.118 176.870 0.120 0.000 0.998 270 L CA -0.453 54.444 54.840 0.094 0.000 0.820 270 L CB 1.398 43.508 42.059 0.084 0.000 1.270 270 L HN 0.419 nan 8.230 nan 0.000 0.415 271 I N 3.852 124.498 120.570 0.126 0.000 2.342 271 I HA 0.315 4.541 4.170 0.092 0.000 0.291 271 I C -0.022 176.183 176.117 0.147 0.000 1.010 271 I CA -0.140 61.247 61.300 0.145 0.000 1.308 271 I CB 1.200 39.295 38.000 0.157 0.000 1.400 271 I HN 0.705 nan 8.210 nan 0.000 0.488 272 E N 5.534 125.814 120.200 0.134 0.000 2.113 272 E HA 0.459 4.864 4.350 0.092 0.000 0.273 272 E C -0.825 175.837 176.600 0.104 0.000 0.924 272 E CA -0.504 55.969 56.400 0.121 0.000 0.764 272 E CB 2.048 31.811 29.700 0.106 0.000 1.104 272 E HN 0.483 nan 8.360 nan 0.000 0.406 273 V N 0.442 120.415 119.914 0.099 0.000 2.555 273 V HA 0.543 4.718 4.120 0.092 0.000 0.302 273 V C 0.310 176.412 176.094 0.013 0.000 1.038 273 V CA -1.042 61.274 62.300 0.026 0.000 0.887 273 V CB 1.375 33.166 31.823 -0.053 0.000 0.991 273 V HN 0.665 nan 8.190 nan 0.000 0.434 274 T N -0.597 113.940 114.554 -0.028 0.000 2.899 274 T HA 0.266 4.671 4.350 0.092 0.000 0.295 274 T C 0.862 175.528 174.700 -0.057 0.000 1.033 274 T CA 0.305 62.388 62.100 -0.028 0.000 1.084 274 T CB 1.540 70.379 68.868 -0.048 0.000 0.979 274 T HN 0.947 nan 8.240 nan 0.000 0.532 275 E N 1.130 121.302 120.200 -0.046 0.000 2.085 275 E HA -0.216 4.190 4.350 0.092 0.000 0.194 275 E C 2.034 178.553 176.600 -0.134 0.000 0.994 275 E CA 1.938 58.288 56.400 -0.084 0.000 0.801 275 E CB -0.467 29.142 29.700 -0.152 0.000 0.743 275 E HN 0.946 nan 8.360 nan 0.000 0.453 276 T N -0.766 113.708 114.554 -0.135 0.000 2.788 276 T HA -0.105 4.301 4.350 0.092 0.000 0.268 276 T C 1.637 176.257 174.700 -0.134 0.000 1.044 276 T CA 1.003 63.024 62.100 -0.132 0.000 1.139 276 T CB -0.102 68.696 68.868 -0.116 0.000 0.867 276 T HN 0.081 nan 8.240 nan 0.000 0.454 277 E N 0.611 120.728 120.200 -0.138 0.000 2.230 277 E HA 0.092 4.497 4.350 0.092 0.000 0.192 277 E C 2.474 178.945 176.600 -0.215 0.000 0.987 277 E CA 0.383 56.698 56.400 -0.141 0.000 0.841 277 E CB -0.119 29.511 29.700 -0.116 0.000 0.783 277 E HN 0.422 nan 8.360 nan 0.000 0.481 278 V N 2.548 122.286 119.914 -0.294 0.000 2.323 278 V HA -0.210 3.965 4.120 0.092 0.000 0.244 278 V C 2.556 178.299 176.094 -0.584 0.000 1.041 278 V CA 1.558 63.590 62.300 -0.448 0.000 1.025 278 V CB -0.688 30.902 31.823 -0.389 0.000 0.656 278 V HN 0.313 nan 8.190 nan 0.000 0.451 279 I N 0.652 120.889 120.570 -0.556 0.000 2.423 279 I HA -0.199 4.027 4.170 0.092 0.000 0.254 279 I C 2.314 178.119 176.117 -0.521 0.000 1.151 279 I CA 2.083 62.927 61.300 -0.760 0.000 1.421 279 I CB -1.218 36.607 38.000 -0.292 0.000 1.079 279 I HN 0.467 nan 8.210 nan 0.000 0.431 280 T N -1.159 113.218 114.554 -0.294 0.000 3.118 280 T HA 0.032 4.437 4.350 0.092 0.000 0.260 280 T C 1.001 175.637 174.700 -0.107 0.000 1.139 280 T CA 0.389 62.404 62.100 -0.142 0.000 1.085 280 T CB -0.951 67.871 68.868 -0.078 0.000 0.934 280 T HN 0.718 nan 8.240 nan 0.000 0.518 281 C N -0.603 118.593 119.300 -0.173 0.000 3.181 281 C HA 0.598 5.113 4.460 0.092 0.000 0.216 281 C C 1.009 175.989 174.990 -0.018 0.000 1.834 281 C CA -1.532 57.448 59.018 -0.064 0.000 1.208 281 C CB -1.960 25.789 27.740 0.015 0.000 2.103 281 C HN 0.170 nan 8.230 nan 0.000 0.579 282 F N 3.207 123.197 119.950 0.066 0.000 2.161 282 F HA -0.132 4.451 4.527 0.093 0.000 0.300 282 F C 2.501 178.343 175.800 0.069 0.000 1.089 282 F CA 2.542 60.609 58.000 0.111 0.000 1.282 282 F CB -0.015 39.053 39.000 0.114 0.000 1.010 282 F HN 0.535 nan 8.300 nan 0.000 0.485 283 D N -0.741 119.784 120.400 0.208 0.000 2.144 283 D HA -0.173 4.523 4.640 0.092 0.000 0.200 283 D C 1.696 177.983 176.300 -0.022 0.000 0.978 283 D CA 0.985 55.037 54.000 0.087 0.000 0.833 283 D CB -0.608 40.222 40.800 0.050 0.000 0.961 283 D HN 0.320 nan 8.370 nan 0.000 0.470 284 Q N -0.626 119.087 119.800 -0.144 0.000 2.354 284 Q HA 0.058 4.453 4.340 0.092 0.000 0.203 284 Q C 1.824 177.689 176.000 -0.225 0.000 0.933 284 Q CA 0.018 55.592 55.803 -0.383 0.000 0.901 284 Q CB -0.107 28.056 28.738 -0.957 0.000 1.007 284 Q HN 0.375 nan 8.270 nan 0.000 0.495 285 F N 1.237 121.099 119.950 -0.146 0.000 2.407 285 F HA -0.095 4.488 4.527 0.094 0.000 0.299 285 F C 2.116 177.901 175.800 -0.025 0.000 1.097 285 F CA 0.614 58.626 58.000 0.020 0.000 1.422 285 F CB 0.316 39.338 39.000 0.037 0.000 1.067 285 F HN -0.024 nan 8.300 nan 0.000 0.539 286 R N 0.024 120.508 120.500 -0.028 0.000 2.081 286 R HA -0.199 4.197 4.340 0.092 0.000 0.235 286 R C 1.998 178.214 176.300 -0.139 0.000 1.131 286 R CA 1.581 57.629 56.100 -0.086 0.000 0.960 286 R CB -0.318 29.981 30.300 -0.002 0.000 0.856 286 R HN 0.022 nan 8.270 nan 0.000 0.436 287 K N 0.266 120.600 120.400 -0.110 0.000 2.228 287 K HA -0.016 4.360 4.320 0.092 0.000 0.202 287 K C 1.684 178.213 176.600 -0.118 0.000 1.051 287 K CA 0.672 56.906 56.287 -0.088 0.000 0.960 287 K CB 0.180 32.651 32.500 -0.049 0.000 0.743 287 K HN -0.046 nan 8.250 nan 0.000 0.458 288 V N 0.699 120.496 119.914 -0.194 0.000 2.379 288 V HA -0.183 3.992 4.120 0.092 0.000 0.245 288 V C 2.147 178.031 176.094 -0.349 0.000 1.044 288 V CA 1.376 63.524 62.300 -0.253 0.000 1.036 288 V CB -0.362 31.266 31.823 -0.325 0.000 0.664 288 V HN 0.256 nan 8.190 nan 0.000 0.453 289 L N -0.037 120.885 121.223 -0.502 0.000 2.042 289 L HA -0.256 4.140 4.340 0.092 0.000 0.210 289 L C 2.636 179.398 176.870 -0.179 0.000 1.076 289 L CA 2.068 56.681 54.840 -0.379 0.000 0.749 289 L CB -0.452 41.375 42.059 -0.386 0.000 0.893 289 L HN 0.318 nan 8.230 nan 0.000 0.432 290 K N -0.218 120.099 120.400 -0.138 0.000 2.026 290 K HA -0.200 4.176 4.320 0.092 0.000 0.208 290 K C 2.051 178.616 176.600 -0.059 0.000 1.048 290 K CA 1.388 57.630 56.287 -0.074 0.000 0.929 290 K CB -0.112 32.354 32.500 -0.056 0.000 0.713 290 K HN 0.307 nan 8.250 nan 0.000 0.439 291 A N 1.122 123.903 122.820 -0.066 0.000 1.930 291 A HA -0.085 4.290 4.320 0.092 0.000 0.217 291 A C 2.083 179.646 177.584 -0.034 0.000 1.175 291 A CA 1.085 53.099 52.037 -0.038 0.000 0.627 291 A CB -0.479 18.506 19.000 -0.025 0.000 0.815 291 A HN 0.312 nan 8.150 nan 0.000 0.443 292 L N -1.078 120.112 121.223 -0.055 0.000 2.056 292 L HA -0.135 4.261 4.340 0.092 0.000 0.207 292 L C 2.721 179.578 176.870 -0.021 0.000 1.078 292 L CA 0.984 55.803 54.840 -0.034 0.000 0.749 292 L CB -0.351 41.679 42.059 -0.048 0.000 0.901 292 L HN 0.262 nan 8.230 nan 0.000 0.433 293 R N -0.692 119.793 120.500 -0.026 0.000 2.200 293 R HA 0.019 4.415 4.340 0.092 0.000 0.208 293 R C 2.124 178.417 176.300 -0.011 0.000 1.033 293 R CA 0.689 56.783 56.100 -0.011 0.000 1.000 293 R CB -0.401 29.895 30.300 -0.006 0.000 0.906 293 R HN 0.240 nan 8.270 nan 0.000 0.462 294 V N 1.016 120.920 119.914 -0.016 0.000 2.453 294 V HA -0.108 4.067 4.120 0.092 0.000 0.247 294 V C 2.423 178.508 176.094 -0.014 0.000 1.048 294 V CA 1.764 64.056 62.300 -0.014 0.000 1.049 294 V CB -0.550 31.265 31.823 -0.014 0.000 0.672 294 V HN 0.252 nan 8.190 nan 0.000 0.457 295 A N -0.720 122.091 122.820 -0.015 0.000 1.968 295 A HA 0.265 4.641 4.320 0.092 0.000 0.217 295 A C 2.102 179.672 177.584 -0.023 0.000 1.169 295 A CA 1.722 53.747 52.037 -0.019 0.000 0.638 295 A CB -0.411 18.579 19.000 -0.016 0.000 0.812 295 A HN 1.162 nan 8.150 nan 0.000 0.446 296 G N -2.689 106.101 108.800 -0.017 0.000 2.192 296 G HA2 -0.174 3.841 3.960 0.092 0.000 0.193 296 G HA3 -0.174 3.841 3.960 0.092 0.000 0.193 296 G C 0.250 175.143 174.900 -0.012 0.000 0.999 296 G CA 0.096 45.187 45.100 -0.016 0.000 0.659 296 G HN 0.327 nan 8.290 nan 0.000 0.503 297 M N 0.834 120.428 119.600 -0.009 0.000 2.226 297 M HA 0.381 4.916 4.480 0.092 0.000 0.324 297 M C 0.757 177.071 176.300 0.024 0.000 1.112 297 M CA 0.433 55.735 55.300 0.004 0.000 1.176 297 M CB 0.639 33.246 32.600 0.012 0.000 1.430 297 M HN 0.048 nan 8.290 nan 0.000 0.462 298 K N 1.311 121.735 120.400 0.039 0.000 2.139 298 K HA 0.688 5.063 4.320 0.092 0.000 0.243 298 K C -1.345 175.306 176.600 0.085 0.000 0.983 298 K CA -0.876 55.444 56.287 0.056 0.000 0.890 298 K CB 1.626 34.156 32.500 0.051 0.000 1.090 298 K HN 0.382 nan 8.250 nan 0.000 0.445 299 L N 0.723 122.011 121.223 0.108 0.000 2.386 299 L HA 0.583 4.978 4.340 0.092 0.000 0.271 299 L C -1.586 175.384 176.870 0.166 0.000 0.993 299 L CA -0.211 54.722 54.840 0.155 0.000 0.819 299 L CB 1.899 44.072 42.059 0.189 0.000 1.294 299 L HN 0.794 nan 8.230 nan 0.000 0.414 300 A N 5.200 128.120 122.820 0.167 0.000 2.365 300 A HA 0.763 5.138 4.320 0.092 0.000 0.318 300 A C -1.107 176.587 177.584 0.183 0.000 1.091 300 A CA -0.583 51.543 52.037 0.149 0.000 0.763 300 A CB 0.990 20.052 19.000 0.103 0.000 1.248 300 A HN 0.515 nan 8.150 nan 0.000 0.442 301 I N 2.565 123.252 120.570 0.194 0.000 2.312 301 I HA 0.212 4.437 4.170 0.092 0.000 0.291 301 I C -0.065 176.159 176.117 0.178 0.000 1.031 301 I CA -0.047 61.387 61.300 0.223 0.000 1.293 301 I CB 0.600 38.794 38.000 0.323 0.000 1.403 301 I HN 0.646 nan 8.210 nan 0.000 0.484 302 D N 5.202 125.681 120.400 0.131 0.000 2.294 302 D HA 0.184 4.879 4.640 0.092 0.000 0.250 302 D C -0.058 176.295 176.300 0.087 0.000 1.058 302 D CA 0.154 54.213 54.000 0.100 0.000 0.950 302 D CB 1.016 41.858 40.800 0.071 0.000 1.158 302 D HN 0.439 nan 8.370 nan 0.000 0.453 303 D N 1.208 121.652 120.400 0.074 0.000 2.708 303 D HA -0.281 4.415 4.640 0.092 0.000 0.236 303 D C -0.423 175.905 176.300 0.047 0.000 1.146 303 D CA 0.402 54.426 54.000 0.039 0.000 0.662 303 D CB -1.699 39.091 40.800 -0.016 0.000 1.059 303 D HN 0.297 nan 8.370 nan 0.000 0.428 304 F N 0.544 120.477 119.950 -0.028 0.000 2.557 304 F HA 0.325 4.903 4.527 0.084 0.000 0.384 304 F C 1.715 177.491 175.800 -0.040 0.000 1.057 304 F CA 1.814 59.797 58.000 -0.029 0.000 1.169 304 F CB 0.351 39.344 39.000 -0.012 0.000 1.070 304 F HN 0.239 nan 8.300 nan 0.000 0.554 305 G N 3.297 111.881 108.800 -0.360 0.000 2.352 305 G HA2 -0.253 3.762 3.960 0.092 0.000 0.204 305 G HA3 -0.253 3.762 3.960 0.092 0.000 0.204 305 G C 1.057 175.748 174.900 -0.349 0.000 1.004 305 G CA -0.013 44.938 45.100 -0.247 0.000 0.648 305 G HN 1.121 nan 8.290 nan 0.000 0.491 306 A N 0.649 123.271 122.820 -0.331 0.000 2.015 306 A HA 0.455 4.830 4.320 0.092 0.000 0.219 306 A C 2.368 179.540 177.584 -0.687 0.000 1.163 306 A CA 2.385 54.169 52.037 -0.422 0.000 0.646 306 A CB -0.469 18.395 19.000 -0.226 0.000 0.806 306 A HN 1.603 nan 8.150 nan 0.000 0.448 307 G N -3.164 105.299 108.800 -0.562 0.000 3.277 307 G HA2 0.330 4.345 3.960 0.092 0.000 0.243 307 G HA3 0.330 4.345 3.960 0.092 0.000 0.243 307 G C 0.287 174.984 174.900 -0.338 0.000 1.107 307 G CA 0.244 45.076 45.100 -0.448 0.000 0.771 307 G HN 0.445 nan 8.290 nan 0.000 0.544 308 Y N -0.309 119.924 120.300 -0.112 0.000 4.079 308 Y HA -0.222 4.383 4.550 0.092 0.000 0.223 308 Y C 1.463 177.300 175.900 -0.107 0.000 1.155 308 Y CA 0.637 58.677 58.100 -0.099 0.000 1.805 308 Y CB -2.273 36.154 38.460 -0.055 0.000 1.571 308 Y HN 0.293 nan 8.280 nan 0.000 0.654 309 S N -0.983 114.662 115.700 -0.092 0.000 2.977 309 S HA 0.506 5.031 4.470 0.092 0.000 0.250 309 S C 1.490 175.991 174.600 -0.165 0.000 1.005 309 S CA 0.115 58.276 58.200 -0.066 0.000 1.081 309 S CB -0.272 62.921 63.200 -0.012 0.000 1.018 309 S HN 0.594 nan 8.310 nan 0.000 0.539 310 G N 1.336 109.911 108.800 -0.376 0.000 2.408 310 G HA2 -0.007 4.008 3.960 0.092 0.000 0.215 310 G HA3 -0.007 4.008 3.960 0.092 0.000 0.215 310 G C 1.214 176.042 174.900 -0.120 0.000 1.156 310 G CA 0.691 45.375 45.100 -0.694 0.000 0.793 310 G HN 0.539 nan 8.290 nan 0.000 0.535 311 L N 1.519 122.732 121.223 -0.017 0.000 2.056 311 L HA -0.056 4.339 4.340 0.092 0.000 0.207 311 L C 2.993 179.892 176.870 0.048 0.000 1.078 311 L CA 2.298 57.187 54.840 0.083 0.000 0.749 311 L CB -0.232 41.868 42.059 0.068 0.000 0.901 311 L HN 0.322 nan 8.230 nan 0.000 0.433 312 S N -0.770 114.949 115.700 0.033 0.000 2.489 312 S HA -0.134 4.391 4.470 0.092 0.000 0.228 312 S C 1.869 176.495 174.600 0.044 0.000 0.995 312 S CA 0.857 59.078 58.200 0.037 0.000 0.934 312 S CB -0.508 62.727 63.200 0.059 0.000 0.771 312 S HN 0.440 nan 8.310 nan 0.000 0.522 313 L N 1.107 122.368 121.223 0.062 0.000 2.109 313 L HA 0.297 4.692 4.340 0.092 0.000 0.207 313 L C 2.112 178.863 176.870 -0.197 0.000 1.086 313 L CA 1.329 56.204 54.840 0.059 0.000 0.760 313 L CB -0.403 41.691 42.059 0.057 0.000 0.910 313 L HN 0.310 nan 8.230 nan 0.000 0.437 314 L N -1.364 119.796 121.223 -0.106 0.000 2.376 314 L HA -0.130 4.266 4.340 0.092 0.000 0.219 314 L C 2.166 178.974 176.870 -0.103 0.000 1.133 314 L CA 0.969 55.728 54.840 -0.135 0.000 0.816 314 L CB -0.861 41.193 42.059 -0.008 0.000 0.933 314 L HN 0.235 nan 8.230 nan 0.000 0.449 315 T N -0.861 113.652 114.554 -0.069 0.000 2.777 315 T HA -0.083 4.322 4.350 0.092 0.000 0.266 315 T C 2.063 176.730 174.700 -0.055 0.000 1.040 315 T CA 0.902 62.972 62.100 -0.050 0.000 1.141 315 T CB -0.003 68.839 68.868 -0.042 0.000 0.868 315 T HN 0.222 nan 8.240 nan 0.000 0.444 316 R N 0.698 121.149 120.500 -0.081 0.000 2.062 316 R HA 0.154 4.549 4.340 0.092 0.000 0.229 316 R C 0.705 177.119 176.300 0.190 0.000 1.128 316 R CA 0.803 56.899 56.100 -0.007 0.000 0.960 316 R CB -0.584 29.667 30.300 -0.081 0.000 0.855 316 R HN 0.567 nan 8.270 nan 0.000 0.432 317 F N -1.646 118.345 119.950 0.068 0.000 2.662 317 F HA 0.572 5.107 4.527 0.015 0.000 0.312 317 F C -1.582 174.281 175.800 0.104 0.000 1.113 317 F CA -1.651 56.404 58.000 0.093 0.000 0.951 317 F CB 1.203 40.288 39.000 0.142 0.000 1.344 317 F HN -0.342 nan 8.300 nan 0.000 0.462 318 Q N 3.091 123.013 119.800 0.203 0.000 2.357 318 Q HA 0.511 4.906 4.340 0.092 0.000 0.266 318 Q C -2.597 173.533 176.000 0.217 0.000 1.021 318 Q CA -1.801 54.056 55.803 0.089 0.000 0.784 318 Q CB 1.717 30.488 28.738 0.055 0.000 1.243 318 Q HN 0.455 nan 8.270 nan 0.000 0.465 319 P HA 0.136 nan 4.420 nan 0.000 0.276 319 P C -0.426 176.946 177.300 0.119 0.000 1.261 319 P CA -0.297 62.951 63.100 0.247 0.000 0.800 319 P CB 1.241 33.101 31.700 0.267 0.000 1.066 320 D N -0.769 119.695 120.400 0.106 0.000 2.234 320 D HA -0.028 4.668 4.640 0.092 0.000 0.205 320 D C 0.711 177.026 176.300 0.026 0.000 0.962 320 D CA 1.412 55.446 54.000 0.057 0.000 0.855 320 D CB 0.647 41.481 40.800 0.056 0.000 0.951 320 D HN 0.359 nan 8.370 nan 0.000 0.500 321 K N 0.592 121.012 120.400 0.034 0.000 2.546 321 K HA 0.399 4.774 4.320 0.092 0.000 0.264 321 K C -1.584 175.007 176.600 -0.015 0.000 0.937 321 K CA -0.657 55.628 56.287 -0.004 0.000 0.833 321 K CB 2.079 34.585 32.500 0.011 0.000 1.378 321 K HN -0.077 nan 8.250 nan 0.000 0.432 322 I N -0.613 119.900 120.570 -0.095 0.000 2.646 322 I HA 0.545 4.770 4.170 0.092 0.000 0.299 322 I C -1.285 174.779 176.117 -0.089 0.000 1.036 322 I CA -0.805 60.420 61.300 -0.124 0.000 1.074 322 I CB 2.139 39.867 38.000 -0.452 0.000 1.258 322 I HN 0.376 nan 8.210 nan 0.000 0.430 323 K N 4.982 125.384 120.400 0.004 0.000 2.449 323 K HA 0.480 4.856 4.320 0.092 0.000 0.257 323 K C -1.081 175.564 176.600 0.076 0.000 0.989 323 K CA -0.840 55.461 56.287 0.023 0.000 0.916 323 K CB 2.149 34.675 32.500 0.043 0.000 1.136 323 K HN 0.474 nan 8.250 nan 0.000 0.439 324 V N 2.889 122.832 119.914 0.049 0.000 2.493 324 V HA -0.089 4.087 4.120 0.092 0.000 0.292 324 V C 0.565 176.717 176.094 0.096 0.000 1.016 324 V CA 0.009 62.372 62.300 0.106 0.000 1.097 324 V CB 0.057 31.922 31.823 0.070 0.000 0.947 324 V HN 0.709 nan 8.190 nan 0.000 0.479 325 D N 4.282 124.744 120.400 0.104 0.000 2.548 325 D HA 0.100 4.796 4.640 0.092 0.000 0.231 325 D C 1.133 177.462 176.300 0.048 0.000 1.142 325 D CA 0.802 54.834 54.000 0.054 0.000 0.866 325 D CB 1.174 41.984 40.800 0.017 0.000 1.190 325 D HN 0.652 nan 8.370 nan 0.000 0.469 326 A N 3.176 126.013 122.820 0.030 0.000 2.070 326 A HA -0.170 4.205 4.320 0.092 0.000 0.220 326 A C 1.866 179.470 177.584 0.033 0.000 1.159 326 A CA 1.563 53.617 52.037 0.028 0.000 0.656 326 A CB -0.480 18.519 19.000 -0.002 0.000 0.800 326 A HN 0.670 nan 8.150 nan 0.000 0.453 327 E N 0.267 120.483 120.200 0.027 0.000 2.152 327 E HA -0.061 4.345 4.350 0.092 0.000 0.192 327 E C 1.703 178.329 176.600 0.043 0.000 0.983 327 E CA 0.980 57.398 56.400 0.030 0.000 0.818 327 E CB -0.405 29.308 29.700 0.022 0.000 0.758 327 E HN 0.602 nan 8.360 nan 0.000 0.467 328 L N -0.573 120.682 121.223 0.053 0.000 2.156 328 L HA -0.077 4.318 4.340 0.092 0.000 0.208 328 L C 2.237 179.152 176.870 0.075 0.000 1.095 328 L CA 0.498 55.377 54.840 0.065 0.000 0.770 328 L CB -0.123 41.985 42.059 0.082 0.000 0.914 328 L HN 0.072 nan 8.230 nan 0.000 0.439 329 V N -0.803 119.163 119.914 0.086 0.000 2.488 329 V HA -0.126 4.049 4.120 0.092 0.000 0.246 329 V C 1.537 177.695 176.094 0.107 0.000 1.046 329 V CA 0.568 62.936 62.300 0.114 0.000 1.053 329 V CB -0.502 31.398 31.823 0.129 0.000 0.679 329 V HN 0.339 nan 8.190 nan 0.000 0.458 330 R N 1.080 121.626 120.500 0.078 0.000 2.458 330 R HA -0.052 4.343 4.340 0.092 0.000 0.303 330 R C 0.140 176.479 176.300 0.063 0.000 1.013 330 R CA 0.417 56.561 56.100 0.073 0.000 1.026 330 R CB -0.270 30.059 30.300 0.049 0.000 0.948 330 R HN 0.400 nan 8.270 nan 0.000 0.417 331 D N 3.028 123.493 120.400 0.109 0.000 2.837 331 D HA -0.256 4.440 4.640 0.092 0.000 0.230 331 D C 0.669 176.904 176.300 -0.108 0.000 1.152 331 D CA 1.011 55.023 54.000 0.020 0.000 0.736 331 D CB -1.004 39.753 40.800 -0.073 0.000 1.084 331 D HN 0.695 nan 8.370 nan 0.000 0.429 332 I N 0.400 120.987 120.570 0.028 0.000 2.614 332 I HA -0.243 3.982 4.170 0.092 0.000 0.258 332 I C 2.337 178.297 176.117 -0.262 0.000 1.189 332 I CA 1.035 62.306 61.300 -0.050 0.000 1.462 332 I CB 0.068 38.116 38.000 0.080 0.000 1.092 332 I HN 0.302 nan 8.210 nan 0.000 0.442 333 H N 1.160 119.983 119.070 -0.413 0.000 2.524 333 H HA -0.080 4.531 4.556 0.092 0.000 0.282 333 H C 1.695 176.496 175.328 -0.878 0.000 1.016 333 H CA 1.616 57.067 56.048 -0.995 0.000 1.270 333 H CB -0.556 28.884 29.762 -0.537 0.000 1.394 333 H HN 0.598 nan 8.280 nan 0.000 0.568 334 I N -1.948 118.080 120.570 -0.903 0.000 4.154 334 I HA 0.314 4.540 4.170 0.092 0.000 0.334 334 I C 0.346 176.238 176.117 -0.375 0.000 1.371 334 I CA -0.430 60.511 61.300 -0.599 0.000 1.110 334 I CB 0.738 38.406 38.000 -0.555 0.000 1.085 334 I HN 0.012 nan 8.210 nan 0.000 0.398 335 S N 1.569 117.056 115.700 -0.355 0.000 2.461 335 S HA 0.555 5.080 4.470 0.092 0.000 0.322 335 S C 1.231 175.702 174.600 -0.216 0.000 1.063 335 S CA -0.143 57.923 58.200 -0.223 0.000 1.120 335 S CB 1.116 64.220 63.200 -0.160 0.000 0.968 335 S HN 0.439 nan 8.310 nan 0.000 0.467 336 G N 3.434 112.120 108.800 -0.190 0.000 2.422 336 G HA2 -0.125 3.891 3.960 0.092 0.000 0.218 336 G HA3 -0.125 3.891 3.960 0.092 0.000 0.218 336 G C 1.228 176.022 174.900 -0.176 0.000 1.140 336 G CA 1.232 46.210 45.100 -0.203 0.000 0.775 336 G HN 0.681 nan 8.290 nan 0.000 0.545 337 T N 1.051 115.536 114.554 -0.115 0.000 2.643 337 T HA -0.099 4.307 4.350 0.092 0.000 0.264 337 T C 2.333 177.001 174.700 -0.054 0.000 1.045 337 T CA 1.507 63.565 62.100 -0.071 0.000 1.155 337 T CB -0.188 68.651 68.868 -0.049 0.000 0.863 337 T HN 0.304 nan 8.240 nan 0.000 0.420 338 K N 0.847 121.215 120.400 -0.052 0.000 2.147 338 K HA -0.070 4.305 4.320 0.092 0.000 0.205 338 K C 2.650 179.247 176.600 -0.004 0.000 1.049 338 K CA 1.049 57.328 56.287 -0.013 0.000 0.936 338 K CB -0.140 32.354 32.500 -0.011 0.000 0.722 338 K HN 0.409 nan 8.250 nan 0.000 0.446 339 Q N 0.159 119.919 119.800 -0.067 0.000 2.084 339 Q HA -0.144 4.251 4.340 0.092 0.000 0.202 339 Q C 2.184 178.167 176.000 -0.028 0.000 0.978 339 Q CA 1.585 57.357 55.803 -0.051 0.000 0.844 339 Q CB -0.141 28.474 28.738 -0.206 0.000 0.898 339 Q HN 0.364 nan 8.270 nan 0.000 0.426 340 A N 0.482 123.229 122.820 -0.121 0.000 1.930 340 A HA -0.141 4.235 4.320 0.092 0.000 0.217 340 A C 1.982 179.625 177.584 0.100 0.000 1.175 340 A CA 0.993 53.041 52.037 0.019 0.000 0.627 340 A CB -0.484 18.503 19.000 -0.020 0.000 0.815 340 A HN 0.289 nan 8.150 nan 0.000 0.443 341 I N -0.622 119.989 120.570 0.068 0.000 2.163 341 I HA -0.192 4.033 4.170 0.092 0.000 0.240 341 I C 2.361 178.546 176.117 0.114 0.000 1.081 341 I CA 1.111 62.465 61.300 0.092 0.000 1.353 341 I CB -0.379 37.670 38.000 0.083 0.000 1.054 341 I HN 0.135 nan 8.210 nan 0.000 0.407 342 V N 1.100 121.081 119.914 0.112 0.000 2.343 342 V HA -0.307 3.868 4.120 0.092 0.000 0.247 342 V C 2.720 178.882 176.094 0.112 0.000 1.051 342 V CA 2.035 64.403 62.300 0.114 0.000 1.036 342 V CB -1.064 30.828 31.823 0.116 0.000 0.654 342 V HN 0.508 nan 8.190 nan 0.000 0.451 343 A N -0.950 121.964 122.820 0.156 0.000 1.940 343 A HA -0.229 4.146 4.320 0.092 0.000 0.219 343 A C 2.508 180.158 177.584 0.109 0.000 1.176 343 A CA 2.298 54.430 52.037 0.160 0.000 0.631 343 A CB -0.663 18.507 19.000 0.282 0.000 0.814 343 A HN 0.476 nan 8.150 nan 0.000 0.446 344 S N -0.838 114.932 115.700 0.116 0.000 2.368 344 S HA -0.094 4.431 4.470 0.092 0.000 0.224 344 S C 1.932 176.570 174.600 0.063 0.000 1.029 344 S CA 1.281 59.534 58.200 0.088 0.000 0.988 344 S CB -0.338 62.920 63.200 0.098 0.000 0.838 344 S HN 0.340 nan 8.310 nan 0.000 0.462 345 V N 1.399 121.355 119.914 0.071 0.000 2.295 345 V HA -0.148 4.028 4.120 0.092 0.000 0.246 345 V C 2.307 178.379 176.094 -0.037 0.000 1.049 345 V CA 1.566 63.885 62.300 0.032 0.000 1.024 345 V CB -0.704 31.157 31.823 0.063 0.000 0.648 345 V HN 0.328 nan 8.190 nan 0.000 0.447 346 V N -0.008 119.895 119.914 -0.019 0.000 2.287 346 V HA -0.310 3.865 4.120 0.092 0.000 0.248 346 V C 2.600 178.674 176.094 -0.033 0.000 1.053 346 V CA 2.506 64.782 62.300 -0.039 0.000 1.027 346 V CB -0.794 31.020 31.823 -0.015 0.000 0.646 346 V HN 0.469 nan 8.190 nan 0.000 0.447 347 R N -0.237 120.258 120.500 -0.008 0.000 2.081 347 R HA -0.161 4.234 4.340 0.092 0.000 0.235 347 R C 2.318 178.610 176.300 -0.014 0.000 1.131 347 R CA 2.166 58.262 56.100 -0.008 0.000 0.960 347 R CB -1.430 28.875 30.300 0.008 0.000 0.856 347 R HN 0.603 nan 8.270 nan 0.000 0.436 348 C N -0.863 118.431 119.300 -0.011 0.000 2.429 348 C HA -0.095 4.420 4.460 0.092 0.000 0.277 348 C C 2.730 177.697 174.990 -0.038 0.000 1.262 348 C CA 1.043 60.053 59.018 -0.014 0.000 1.733 348 C CB -1.223 26.519 27.740 0.003 0.000 2.010 348 C HN 0.729 nan 8.230 nan 0.000 0.483 349 C N 0.219 119.478 119.300 -0.068 0.000 2.435 349 C HA -0.072 4.444 4.460 0.092 0.000 0.279 349 C C 2.611 177.563 174.990 -0.063 0.000 1.321 349 C CA 1.358 60.322 59.018 -0.090 0.000 1.752 349 C CB -1.553 26.102 27.740 -0.142 0.000 1.959 349 C HN 0.732 nan 8.230 nan 0.000 0.500 350 E N 0.953 121.122 120.200 -0.052 0.000 2.110 350 E HA -0.210 4.195 4.350 0.092 0.000 0.193 350 E C 1.307 177.889 176.600 -0.030 0.000 0.988 350 E CA 1.239 57.615 56.400 -0.040 0.000 0.804 350 E CB -0.078 29.601 29.700 -0.035 0.000 0.745 350 E HN 0.563 nan 8.360 nan 0.000 0.458 351 D N 0.212 120.597 120.400 -0.026 0.000 2.219 351 D HA -0.098 4.597 4.640 0.092 0.000 0.205 351 D C 1.790 178.079 176.300 -0.018 0.000 0.970 351 D CA 0.734 54.723 54.000 -0.018 0.000 0.851 351 D CB 0.075 40.867 40.800 -0.013 0.000 0.943 351 D HN 0.287 nan 8.370 nan 0.000 0.488 352 L N -0.708 120.500 121.223 -0.023 0.000 2.567 352 L HA 0.209 4.604 4.340 0.092 0.000 0.225 352 L C 1.258 178.117 176.870 -0.019 0.000 1.119 352 L CA 0.273 55.100 54.840 -0.020 0.000 0.871 352 L CB 0.141 42.184 42.059 -0.026 0.000 1.036 352 L HN 0.061 nan 8.230 nan 0.000 0.459 353 G N 1.419 110.204 108.800 -0.025 0.000 2.160 353 G HA2 -0.271 3.745 3.960 0.092 0.000 0.244 353 G HA3 -0.271 3.745 3.960 0.092 0.000 0.244 353 G C 0.036 174.920 174.900 -0.027 0.000 1.022 353 G CA -0.149 44.938 45.100 -0.022 0.000 0.741 353 G HN 0.287 nan 8.290 nan 0.000 0.508 354 I N 1.340 121.885 120.570 -0.043 0.000 2.359 354 I HA 0.293 4.518 4.170 0.092 0.000 0.294 354 I C 0.884 176.958 176.117 -0.072 0.000 0.987 354 I CA -0.655 60.612 61.300 -0.055 0.000 1.225 354 I CB 1.499 39.450 38.000 -0.082 0.000 1.366 354 I HN 0.022 nan 8.210 nan 0.000 0.466 355 T N 5.697 120.214 114.554 -0.062 0.000 2.901 355 T HA 0.249 4.654 4.350 0.092 0.000 0.301 355 T C -0.014 174.623 174.700 -0.104 0.000 1.012 355 T CA -0.299 61.758 62.100 -0.072 0.000 1.135 355 T CB 0.907 69.744 68.868 -0.051 0.000 0.936 355 T HN 0.218 nan 8.240 nan 0.000 0.539 356 V N 4.289 124.128 119.914 -0.124 0.000 2.417 356 V HA 0.473 4.649 4.120 0.092 0.000 0.291 356 V C -0.098 175.896 176.094 -0.168 0.000 1.024 356 V CA -0.711 61.498 62.300 -0.152 0.000 0.861 356 V CB 1.675 33.405 31.823 -0.155 0.000 0.985 356 V HN 0.675 nan 8.190 nan 0.000 0.436 357 V N 3.622 123.450 119.914 -0.143 0.000 2.540 357 V HA 0.765 4.941 4.120 0.092 0.000 0.302 357 V C 0.350 176.379 176.094 -0.109 0.000 1.035 357 V CA -0.690 61.520 62.300 -0.151 0.000 0.873 357 V CB 1.902 33.675 31.823 -0.083 0.000 0.992 357 V HN 0.980 nan 8.190 nan 0.000 0.428 358 A N 3.962 126.702 122.820 -0.132 0.000 2.301 358 A HA 0.684 5.060 4.320 0.092 0.000 0.298 358 A C -0.000 177.636 177.584 0.087 0.000 1.185 358 A CA -0.465 51.579 52.037 0.011 0.000 0.830 358 A CB 0.356 19.412 19.000 0.093 0.000 1.112 358 A HN 0.765 nan 8.150 nan 0.000 0.508 359 E N 0.827 121.076 120.200 0.081 0.000 2.248 359 E HA 0.459 4.864 4.350 0.092 0.000 0.272 359 E C 0.769 177.406 176.600 0.063 0.000 1.008 359 E CA 0.409 56.847 56.400 0.064 0.000 0.856 359 E CB 1.385 31.108 29.700 0.038 0.000 1.120 359 E HN 1.395 nan 8.360 nan 0.000 0.397 360 G N 1.223 110.026 108.800 0.004 0.000 2.273 360 G HA2 -0.257 3.758 3.960 0.092 0.000 0.280 360 G HA3 -0.257 3.758 3.960 0.092 0.000 0.280 360 G C 0.169 175.072 174.900 0.006 0.000 1.047 360 G CA 0.289 45.349 45.100 -0.066 0.000 0.869 360 G HN 0.273 nan 8.290 nan 0.000 0.502 361 V N -0.042 119.933 119.914 0.102 0.000 2.397 361 V HA 0.236 4.411 4.120 0.092 0.000 0.262 361 V C 1.193 177.312 176.094 0.042 0.000 1.047 361 V CA 0.767 63.167 62.300 0.168 0.000 1.003 361 V CB 0.932 32.999 31.823 0.407 0.000 1.037 361 V HN 0.587 nan 8.190 nan 0.000 0.480 362 E N 2.234 122.442 120.200 0.013 0.000 2.372 362 E HA 0.080 4.485 4.350 0.092 0.000 0.201 362 E C 0.772 177.338 176.600 -0.056 0.000 0.938 362 E CA 0.517 56.910 56.400 -0.012 0.000 0.944 362 E CB 0.900 30.614 29.700 0.024 0.000 0.937 362 E HN 0.830 nan 8.360 nan 0.000 0.495 363 T N -2.762 111.766 114.554 -0.043 0.000 2.916 363 T HA 0.379 4.784 4.350 0.092 0.000 0.292 363 T C 0.902 175.585 174.700 -0.028 0.000 1.064 363 T CA -0.739 61.327 62.100 -0.056 0.000 1.011 363 T CB 1.501 70.338 68.868 -0.052 0.000 1.152 363 T HN -0.111 nan 8.240 nan 0.000 0.510 364 L N 0.257 121.473 121.223 -0.012 0.000 2.083 364 L HA -0.050 4.345 4.340 0.092 0.000 0.209 364 L C 2.720 179.696 176.870 0.177 0.000 1.083 364 L CA 1.418 56.322 54.840 0.107 0.000 0.752 364 L CB -0.490 41.642 42.059 0.121 0.000 0.899 364 L HN 0.761 nan 8.230 nan 0.000 0.433 365 E N 0.124 120.368 120.200 0.073 0.000 2.058 365 E HA -0.239 4.167 4.350 0.092 0.000 0.194 365 E C 2.074 178.798 176.600 0.207 0.000 0.997 365 E CA 1.341 57.788 56.400 0.079 0.000 0.801 365 E CB -0.032 29.476 29.700 -0.320 0.000 0.746 365 E HN 0.443 nan 8.360 nan 0.000 0.450 366 E N -0.610 119.665 120.200 0.126 0.000 2.051 366 E HA -0.202 4.204 4.350 0.092 0.000 0.192 366 E C 1.760 178.532 176.600 0.287 0.000 0.991 366 E CA 1.116 57.652 56.400 0.226 0.000 0.799 366 E CB -0.302 29.507 29.700 0.182 0.000 0.748 366 E HN 0.360 nan 8.360 nan 0.000 0.449 367 W N 0.999 122.320 121.300 0.035 0.000 2.338 367 W HA -0.263 4.452 4.660 0.091 0.000 0.304 367 W C 2.039 178.509 176.519 -0.083 0.000 1.212 367 W CA 1.129 58.413 57.345 -0.100 0.000 1.264 367 W CB -0.552 28.759 29.460 -0.249 0.000 1.142 367 W HN 0.063 nan 8.180 nan 0.000 0.512 368 C N -0.829 118.341 119.300 -0.216 0.000 2.446 368 C HA -0.159 4.356 4.460 0.092 0.000 0.277 368 C C 2.310 177.119 174.990 -0.302 0.000 1.275 368 C CA 1.088 59.822 59.018 -0.475 0.000 1.727 368 C CB -1.794 25.812 27.740 -0.223 0.000 2.010 368 C HN 0.531 nan 8.230 nan 0.000 0.486 369 W N -0.062 121.197 121.300 -0.067 0.000 2.476 369 W HA 0.062 4.776 4.660 0.091 0.000 0.281 369 W C 2.147 178.691 176.519 0.042 0.000 1.230 369 W CA 0.101 57.460 57.345 0.024 0.000 1.287 369 W CB -0.644 28.877 29.460 0.103 0.000 1.108 369 W HN 0.107 nan 8.180 nan 0.000 0.567 370 L N 0.191 121.576 121.223 0.269 0.000 2.083 370 L HA -0.218 4.178 4.340 0.092 0.000 0.209 370 L C 2.414 179.384 176.870 0.167 0.000 1.083 370 L CA 1.849 56.848 54.840 0.265 0.000 0.752 370 L CB -1.603 40.736 42.059 0.467 0.000 0.899 370 L HN 0.060 nan 8.230 nan 0.000 0.433 371 Q N -0.707 119.088 119.800 -0.009 0.000 2.119 371 Q HA -0.159 4.237 4.340 0.092 0.000 0.201 371 Q C 2.343 178.281 176.000 -0.103 0.000 0.972 371 Q CA 1.784 57.514 55.803 -0.122 0.000 0.847 371 Q CB -0.074 28.337 28.738 -0.544 0.000 0.903 371 Q HN 0.607 nan 8.270 nan 0.000 0.433 372 S N -1.242 114.392 115.700 -0.111 0.000 2.481 372 S HA -0.069 4.457 4.470 0.092 0.000 0.231 372 S C 1.540 176.142 174.600 0.004 0.000 0.996 372 S CA 0.743 58.886 58.200 -0.095 0.000 0.942 372 S CB -0.128 62.958 63.200 -0.189 0.000 0.768 372 S HN 0.347 nan 8.310 nan 0.000 0.520 373 V N -2.749 117.212 119.914 0.078 0.000 3.621 373 V HA 0.737 4.912 4.120 0.092 0.000 0.285 373 V C 1.359 177.482 176.094 0.049 0.000 1.346 373 V CA 0.150 62.515 62.300 0.108 0.000 1.104 373 V CB -0.688 31.263 31.823 0.213 0.000 0.913 373 V HN 0.705 nan 8.190 nan 0.000 0.432 374 G N 0.592 109.401 108.800 0.016 0.000 2.192 374 G HA2 -0.158 3.858 3.960 0.092 0.000 0.193 374 G HA3 -0.158 3.858 3.960 0.092 0.000 0.193 374 G C -0.056 174.823 174.900 -0.035 0.000 0.999 374 G CA -0.057 45.036 45.100 -0.012 0.000 0.659 374 G HN 0.506 nan 8.290 nan 0.000 0.503 375 I N 0.971 121.520 120.570 -0.036 0.000 2.529 375 I HA 0.327 4.552 4.170 0.092 0.000 0.284 375 I C 1.395 177.392 176.117 -0.199 0.000 1.082 375 I CA -0.355 60.844 61.300 -0.168 0.000 1.406 375 I CB 1.051 38.911 38.000 -0.232 0.000 1.405 375 I HN -0.007 nan 8.210 nan 0.000 0.548 376 R N 5.029 125.349 120.500 -0.301 0.000 2.453 376 R HA 0.405 4.801 4.340 0.092 0.000 0.233 376 R C -0.228 175.923 176.300 -0.249 0.000 0.895 376 R CA 0.128 56.156 56.100 -0.120 0.000 1.028 376 R CB 0.431 30.713 30.300 -0.029 0.000 1.255 376 R HN 0.493 nan 8.270 nan 0.000 0.571 377 L N 1.415 122.316 121.223 -0.538 0.000 2.322 377 L HA 0.518 4.913 4.340 0.092 0.000 0.281 377 L C -1.015 175.468 176.870 -0.645 0.000 1.014 377 L CA -0.595 54.011 54.840 -0.390 0.000 0.815 377 L CB 1.216 43.153 42.059 -0.204 0.000 1.247 377 L HN -0.200 nan 8.230 nan 0.000 0.421 378 F N 1.379 121.278 119.950 -0.084 0.000 2.556 378 F HA 0.489 5.074 4.527 0.096 0.000 0.314 378 F C -0.080 175.674 175.800 -0.077 0.000 1.106 378 F CA -0.572 57.386 58.000 -0.071 0.000 0.911 378 F CB 2.104 40.996 39.000 -0.180 0.000 1.190 378 F HN 0.353 nan 8.300 nan 0.000 0.448 379 Q N 1.857 121.790 119.800 0.222 0.000 2.304 379 Q HA 0.741 5.137 4.340 0.092 0.000 0.270 379 Q C -0.811 175.313 176.000 0.206 0.000 1.035 379 Q CA -0.628 55.276 55.803 0.168 0.000 0.781 379 Q CB 2.474 31.261 28.738 0.082 0.000 1.261 379 Q HN 1.013 nan 8.270 nan 0.000 0.444 380 G N 1.287 110.217 108.800 0.216 0.000 2.316 380 G HA2 0.154 4.170 3.960 0.092 0.000 0.296 380 G HA3 0.154 4.170 3.960 0.092 0.000 0.296 380 G C -0.791 174.207 174.900 0.163 0.000 1.399 380 G CA -0.728 44.424 45.100 0.086 0.000 0.833 380 G HN 0.441 nan 8.290 nan 0.000 0.565 381 F N -0.063 119.902 119.950 0.025 0.000 2.451 381 F HA 0.082 4.665 4.527 0.093 0.000 0.299 381 F C 2.551 178.274 175.800 -0.128 0.000 1.101 381 F CA 0.573 58.554 58.000 -0.032 0.000 1.436 381 F CB -0.454 38.529 39.000 -0.028 0.000 1.074 381 F HN 0.294 nan 8.300 nan 0.000 0.553 382 L N -1.129 120.049 121.223 -0.074 0.000 2.083 382 L HA -0.178 4.217 4.340 0.092 0.000 0.209 382 L C 1.810 178.336 176.870 -0.574 0.000 1.083 382 L CA 1.993 56.575 54.840 -0.429 0.000 0.752 382 L CB -0.588 41.008 42.059 -0.772 0.000 0.899 382 L HN -0.007 nan 8.230 nan 0.000 0.433 383 F N -2.384 117.490 119.950 -0.127 0.000 2.419 383 F HA 0.299 4.882 4.527 0.093 0.000 0.283 383 F C 1.170 176.837 175.800 -0.223 0.000 1.044 383 F CA 0.377 58.224 58.000 -0.255 0.000 1.376 383 F CB -0.363 38.471 39.000 -0.277 0.000 1.131 383 F HN -0.033 nan 8.300 nan 0.000 0.585 384 S N -0.061 115.705 115.700 0.109 0.000 2.603 384 S HA 0.532 5.058 4.470 0.092 0.000 0.274 384 S C -0.940 173.762 174.600 0.171 0.000 1.168 384 S CA -0.768 57.475 58.200 0.073 0.000 0.963 384 S CB 0.976 64.204 63.200 0.046 0.000 1.078 384 S HN 0.078 nan 8.310 nan 0.000 0.477 385 R N 2.926 123.495 120.500 0.115 0.000 2.486 385 R HA 0.488 4.883 4.340 0.092 0.000 0.286 385 R C -2.622 173.753 176.300 0.126 0.000 0.999 385 R CA -2.141 54.038 56.100 0.131 0.000 0.993 385 R CB 0.659 30.899 30.300 -0.100 0.000 1.084 385 R HN 0.406 nan 8.270 nan 0.000 0.487 386 P HA -0.053 nan 4.420 nan 0.000 0.265 386 P C -0.761 176.591 177.300 0.086 0.000 1.193 386 P CA -0.120 63.069 63.100 0.148 0.000 0.765 386 P CB 0.470 32.273 31.700 0.172 0.000 0.823 387 C N 5.768 125.119 119.300 0.085 0.000 2.340 387 C HA 0.454 4.969 4.460 0.092 0.000 0.323 387 C C -0.202 174.819 174.990 0.051 0.000 1.260 387 C CA -1.012 58.036 59.018 0.051 0.000 1.464 387 C CB -0.534 27.229 27.740 0.040 0.000 2.156 387 C HN 0.544 nan 8.230 nan 0.000 0.476 388 L N 7.745 128.993 121.223 0.042 0.000 2.597 388 L HA 0.252 4.647 4.340 0.092 0.000 0.271 388 L C 0.791 177.684 176.870 0.038 0.000 1.157 388 L CA 1.162 56.029 54.840 0.045 0.000 0.928 388 L CB -0.329 41.753 42.059 0.039 0.000 1.216 388 L HN 0.859 nan 8.230 nan 0.000 0.481 389 N N 3.393 122.122 118.700 0.049 0.000 2.740 389 N HA -0.179 4.616 4.740 0.092 0.000 0.248 389 N C 0.007 175.516 175.510 -0.003 0.000 1.062 389 N CA 1.050 54.120 53.050 0.033 0.000 0.704 389 N CB -1.346 37.155 38.487 0.023 0.000 0.968 389 N HN 0.962 nan 8.380 nan 0.000 0.547 390 G N -1.103 107.683 108.800 -0.023 0.000 2.441 390 G HA2 0.506 4.522 3.960 0.092 0.000 0.294 390 G HA3 0.506 4.522 3.960 0.092 0.000 0.294 390 G C -1.038 173.804 174.900 -0.097 0.000 1.393 390 G CA -0.938 44.124 45.100 -0.063 0.000 0.796 390 G HN 0.106 nan 8.290 nan 0.000 0.494 391 I N 1.691 122.183 120.570 -0.129 0.000 2.352 391 I HA 0.430 4.655 4.170 0.092 0.000 0.290 391 I C 1.339 177.459 176.117 0.004 0.000 1.036 391 I CA -0.214 61.018 61.300 -0.113 0.000 1.336 391 I CB 1.151 39.056 38.000 -0.158 0.000 1.407 391 I HN 0.589 nan 8.210 nan 0.000 0.497 392 G N 5.241 114.077 108.800 0.060 0.000 2.588 392 G HA2 0.285 4.300 3.960 0.092 0.000 0.281 392 G HA3 0.285 4.300 3.960 0.092 0.000 0.281 392 G C -0.329 174.598 174.900 0.044 0.000 1.236 392 G CA -0.556 44.573 45.100 0.048 0.000 0.969 392 G HN 0.741 nan 8.290 nan 0.000 0.504 393 E N -1.133 119.073 120.200 0.011 0.000 2.366 393 E HA 0.398 4.803 4.350 0.092 0.000 0.266 393 E C -0.864 175.696 176.600 -0.066 0.000 1.051 393 E CA -0.381 56.011 56.400 -0.013 0.000 0.884 393 E CB 1.370 31.058 29.700 -0.020 0.000 1.006 393 E HN 0.250 nan 8.360 nan 0.000 0.417 394 I N 2.066 122.556 120.570 -0.135 0.000 2.406 394 I HA 0.216 4.441 4.170 0.092 0.000 0.290 394 I C -0.714 175.109 176.117 -0.491 0.000 0.999 394 I CA -0.923 60.167 61.300 -0.351 0.000 1.124 394 I CB 1.667 39.358 38.000 -0.514 0.000 1.289 394 I HN 0.594 nan 8.210 nan 0.000 0.441 395 C N 4.820 123.849 119.300 -0.451 0.000 2.330 395 C HA 0.442 4.957 4.460 0.092 0.000 0.344 395 C C -0.510 174.231 174.990 -0.416 0.000 1.273 395 C CA -0.672 58.138 59.018 -0.348 0.000 1.879 395 C CB -0.346 27.267 27.740 -0.212 0.000 2.376 395 C HN 0.689 nan 8.230 nan 0.000 0.534 396 W N 3.711 125.028 121.300 0.029 0.000 2.606 396 W HA 0.457 5.171 4.660 0.091 0.000 0.332 396 W C -2.128 174.366 176.519 -0.041 0.000 1.052 396 W CA -2.414 54.943 57.345 0.019 0.000 1.223 396 W CB 0.706 30.188 29.460 0.036 0.000 1.383 396 W HN 0.419 nan 8.180 nan 0.000 0.524 397 P HA 0.157 nan 4.420 nan 0.000 0.280 397 P C -0.760 176.772 177.300 0.387 0.000 1.244 397 P CA -0.004 63.131 63.100 0.059 0.000 0.784 397 P CB 1.229 32.601 31.700 -0.545 0.000 0.913 398 V N -0.001 120.166 119.914 0.421 0.000 2.769 398 V HA 0.855 5.030 4.120 0.092 0.000 0.312 398 V C 0.262 176.423 176.094 0.111 0.000 1.061 398 V CA -1.373 61.120 62.300 0.323 0.000 0.931 398 V CB 1.201 33.117 31.823 0.155 0.000 1.010 398 V HN 0.689 nan 8.190 nan 0.000 0.433 399 A N 0.000 122.643 122.820 -0.296 0.000 2.254 399 A HA 0.000 4.375 4.320 0.092 0.000 0.244 399 A CA 0.000 51.541 52.037 -0.826 0.000 0.836 399 A CB 0.000 18.534 19.000 -0.777 0.000 0.831 399 A HN 0.000 nan 8.150 nan 0.000 0.486