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 3eyp_1_A DATA FIRST_RESID 24 DATA SEQUENCE SLAPCGLVPS ARQLEWYNRE MIAFFHFGIN TFEEYVNEGD GKASTAIFNP DATA SEQUENCE TALDCRQWMQ TLKAAGIPAA ILTAKHADGF CLWPSKYTDY SVKNAAWKNG DATA SEQUENCE KGDVVREFVD ACEEYGLKAG IYLGPHDRHE HLSPLYTTER YKEYYAHQLG DATA SEQUENCE ELMSDYGKIW ETWWDGAGAD ELTTPVYRHW YKIVREKQPD CVIFGTKNSY DATA SEQUENCE PFADVRWMGN EAGEAGDPCW ATTDSVAIRD EAQYYKGLNE GMLDGDAYIP DATA SEQUENCE AETDVSIRPS WFYHAEEDSR VKSVRELWDI YCTSVGRNSV LLLNFPPDRR DATA SEQUENCE GLIHSTDSLH AALLKQGIDE TFSTNLLRGA KVKATNVRGA KYSPEKMLDN DATA SEQUENCE EKNTYFAGKD GEVKADIIFT LPKTIEFDCL MIEEVIELGH RTTKWSVEYT DATA SEQUENCE VDGKNWITIP EATDKQAIGH KWIVRLAPVK AKQVRLRIQD GKACPAIHTF DATA SEQUENCE GVYKQSPVF 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.613 174.600 0.022 0.000 1.055 24 S CA 0.000 58.258 58.200 0.098 0.000 1.107 24 S CB 0.000 63.250 63.200 0.083 0.000 0.593 25 L N 2.862 124.088 121.223 0.005 0.000 2.426 25 L HA 0.688 5.027 4.340 -0.002 0.000 0.271 25 L C 1.136 177.995 176.870 -0.020 0.000 1.169 25 L CA 0.505 55.316 54.840 -0.047 0.000 0.836 25 L CB 0.359 42.375 42.059 -0.073 0.000 1.112 25 L HN 1.018 nan 8.230 nan 0.000 0.465 26 A N 4.807 127.608 122.820 -0.031 0.000 2.388 26 A HA 0.619 4.938 4.320 -0.002 0.000 0.257 26 A C -2.148 175.418 177.584 -0.030 0.000 1.095 26 A CA -1.022 51.001 52.037 -0.022 0.000 0.791 26 A CB -0.547 18.439 19.000 -0.022 0.000 1.029 26 A HN 0.592 nan 8.150 nan 0.000 0.489 27 P HA 0.316 nan 4.420 nan 0.000 0.272 27 P C -0.659 176.628 177.300 -0.021 0.000 1.240 27 P CA -0.426 62.656 63.100 -0.030 0.000 0.791 27 P CB 0.547 32.230 31.700 -0.028 0.000 0.978 28 C N 1.588 120.881 119.300 -0.012 0.000 2.340 28 C HA 0.766 5.224 4.460 -0.002 0.000 0.323 28 C C 0.858 175.864 174.990 0.026 0.000 1.260 28 C CA 1.111 60.130 59.018 0.002 0.000 1.464 28 C CB -0.832 26.910 27.740 0.004 0.000 2.156 28 C HN 1.000 nan 8.230 nan 0.000 0.476 29 G N 5.300 114.113 108.800 0.021 0.000 2.552 29 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.265 29 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.265 29 G C -0.481 174.452 174.900 0.054 0.000 1.234 29 G CA 0.011 45.134 45.100 0.038 0.000 0.944 29 G HN 1.042 nan 8.290 nan 0.000 0.568 30 L N 0.653 121.941 121.223 0.109 0.000 2.397 30 L HA 0.562 4.901 4.340 -0.002 0.000 0.271 30 L C 1.063 177.997 176.870 0.107 0.000 1.148 30 L CA -0.418 54.505 54.840 0.138 0.000 0.825 30 L CB 0.990 43.196 42.059 0.245 0.000 1.117 30 L HN 0.970 nan 8.230 nan 0.000 0.456 31 V N 0.709 120.535 119.914 -0.146 0.000 3.001 31 V HA 0.692 4.811 4.120 -0.002 0.000 0.314 31 V C -2.568 173.005 176.094 -0.868 0.000 1.099 31 V CA -2.075 59.965 62.300 -0.433 0.000 0.989 31 V CB 1.769 33.476 31.823 -0.193 0.000 1.040 31 V HN 0.579 nan 8.190 nan 0.000 0.434 32 P HA 0.283 nan 4.420 nan 0.000 0.277 32 P C -0.048 177.117 177.300 -0.225 0.000 1.240 32 P CA 0.108 62.806 63.100 -0.670 0.000 0.798 32 P CB 1.294 32.851 31.700 -0.238 0.000 0.979 33 S N 0.699 116.345 115.700 -0.090 0.000 2.655 33 S HA 0.384 4.853 4.470 -0.002 0.000 0.265 33 S C 1.574 176.201 174.600 0.045 0.000 1.240 33 S CA -0.031 58.163 58.200 -0.010 0.000 0.986 33 S CB 0.331 63.541 63.200 0.017 0.000 0.985 33 S HN 0.526 nan 8.310 nan 0.000 0.562 34 A N 1.076 123.929 122.820 0.055 0.000 1.940 34 A HA -0.098 4.221 4.320 -0.002 0.000 0.219 34 A C 2.387 180.050 177.584 0.131 0.000 1.176 34 A CA 1.390 53.479 52.037 0.087 0.000 0.631 34 A CB -0.807 18.238 19.000 0.076 0.000 0.814 34 A HN 0.878 nan 8.150 nan 0.000 0.446 35 R N -0.762 119.810 120.500 0.120 0.000 2.081 35 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 35 R C 2.470 178.889 176.300 0.198 0.000 1.131 35 R CA 1.810 58.003 56.100 0.154 0.000 0.960 35 R CB -0.317 30.042 30.300 0.098 0.000 0.856 35 R HN 0.707 nan 8.270 nan 0.000 0.436 36 Q N 0.261 120.158 119.800 0.162 0.000 2.119 36 Q HA -0.084 4.255 4.340 -0.002 0.000 0.201 36 Q C 2.206 178.442 176.000 0.394 0.000 0.972 36 Q CA 1.020 56.959 55.803 0.227 0.000 0.847 36 Q CB 0.007 28.857 28.738 0.187 0.000 0.903 36 Q HN 0.335 nan 8.270 nan 0.000 0.433 37 L N 0.702 122.102 121.223 0.294 0.000 2.056 37 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 37 L C 2.662 179.687 176.870 0.258 0.000 1.078 37 L CA 0.972 55.983 54.840 0.285 0.000 0.749 37 L CB -0.448 41.718 42.059 0.179 0.000 0.901 37 L HN 0.287 nan 8.230 nan 0.000 0.433 38 E N 0.089 120.434 120.200 0.242 0.000 2.077 38 E HA -0.291 4.058 4.350 -0.002 0.000 0.193 38 E C 2.076 178.800 176.600 0.207 0.000 0.989 38 E CA 1.718 58.243 56.400 0.209 0.000 0.800 38 E CB -0.282 29.576 29.700 0.263 0.000 0.746 38 E HN 0.556 nan 8.360 nan 0.000 0.452 39 W N 0.339 121.681 121.300 0.070 0.000 2.358 39 W HA -0.209 4.450 4.660 -0.001 0.000 0.303 39 W C 2.102 178.604 176.519 -0.028 0.000 1.208 39 W CA 1.823 59.177 57.345 0.015 0.000 1.274 39 W CB -0.847 28.609 29.460 -0.006 0.000 1.138 39 W HN 0.100 nan 8.180 nan 0.000 0.515 40 Y N 0.735 121.019 120.300 -0.028 0.000 2.165 40 Y HA -0.326 4.223 4.550 -0.002 0.000 0.286 40 Y C 2.464 178.009 175.900 -0.592 0.000 1.155 40 Y CA 1.671 59.449 58.100 -0.537 0.000 1.164 40 Y CB -0.655 37.592 38.460 -0.355 0.000 0.978 40 Y HN 0.000 nan 8.280 nan 0.000 0.513 41 N N 0.374 119.031 118.700 -0.072 0.000 2.453 41 N HA -0.116 4.622 4.740 -0.002 0.000 0.183 41 N C 1.446 176.924 175.510 -0.052 0.000 1.041 41 N CA 0.784 53.834 53.050 0.000 0.000 0.900 41 N CB -0.049 38.469 38.487 0.051 0.000 0.961 41 N HN 0.227 nan 8.380 nan 0.000 0.443 42 R N 0.287 120.701 120.500 -0.143 0.000 2.092 42 R HA -0.038 4.301 4.340 -0.002 0.000 0.231 42 R C 0.670 176.896 176.300 -0.124 0.000 1.119 42 R CA 1.256 57.267 56.100 -0.149 0.000 0.970 42 R CB -0.119 30.062 30.300 -0.198 0.000 0.864 42 R HN 0.318 nan 8.270 nan 0.000 0.440 43 E N -1.637 118.452 120.200 -0.186 0.000 4.724 43 E HA -0.277 4.071 4.350 -0.002 0.000 0.169 43 E C -0.080 176.442 176.600 -0.131 0.000 1.223 43 E CA 1.827 58.153 56.400 -0.125 0.000 2.386 43 E CB -0.720 28.992 29.700 0.020 0.000 1.790 43 E HN 0.227 nan 8.360 nan 0.000 0.449 44 M N 0.408 119.968 119.600 -0.066 0.000 2.591 44 M HA 0.612 5.091 4.480 -0.002 0.000 0.306 44 M C -1.049 175.224 176.300 -0.045 0.000 1.190 44 M CA -0.534 54.754 55.300 -0.020 0.000 0.889 44 M CB 2.401 35.053 32.600 0.087 0.000 1.728 44 M HN 0.022 nan 8.290 nan 0.000 0.458 45 I N 1.144 121.695 120.570 -0.032 0.000 2.619 45 I HA 0.602 4.771 4.170 -0.002 0.000 0.292 45 I C -0.421 175.674 176.117 -0.036 0.000 1.100 45 I CA -0.954 60.320 61.300 -0.042 0.000 1.043 45 I CB 2.170 40.135 38.000 -0.058 0.000 1.239 45 I HN 0.731 nan 8.210 nan 0.000 0.420 46 A N 5.275 128.059 122.820 -0.061 0.000 2.327 46 A HA 0.696 5.015 4.320 -0.002 0.000 0.283 46 A C -1.102 176.333 177.584 -0.249 0.000 1.127 46 A CA -0.049 51.910 52.037 -0.130 0.000 0.810 46 A CB 0.464 19.260 19.000 -0.340 0.000 1.066 46 A HN 0.477 nan 8.150 nan 0.000 0.492 47 F N 0.955 120.729 119.950 -0.294 0.000 2.450 47 F HA 0.688 5.214 4.527 -0.002 0.000 0.332 47 F C -1.003 174.553 175.800 -0.407 0.000 1.093 47 F CA -1.410 56.416 58.000 -0.290 0.000 1.003 47 F CB 1.670 40.636 39.000 -0.057 0.000 1.151 47 F HN 0.404 nan 8.300 nan 0.000 0.474 48 F N 3.046 123.070 119.950 0.124 0.000 2.646 48 F HA 0.245 4.771 4.527 -0.002 0.000 0.364 48 F C -0.482 175.108 175.800 -0.350 0.000 1.137 48 F CA -0.916 56.983 58.000 -0.167 0.000 1.085 48 F CB 0.330 39.154 39.000 -0.294 0.000 1.331 48 F HN 0.321 nan 8.300 nan 0.000 0.472 49 H N 3.362 122.218 119.070 -0.357 0.000 2.846 49 H HA 0.439 4.994 4.556 -0.002 0.000 0.278 49 H C -0.999 174.048 175.328 -0.468 0.000 1.117 49 H CA -0.055 55.544 56.048 -0.748 0.000 1.406 49 H CB 0.475 29.478 29.762 -1.266 0.000 1.445 49 H HN 0.406 nan 8.280 nan 0.000 0.469 50 F N 2.432 122.222 119.950 -0.267 0.000 2.615 50 F HA 0.625 5.151 4.527 -0.002 0.000 0.312 50 F C -0.108 175.893 175.800 0.336 0.000 1.119 50 F CA 0.017 58.074 58.000 0.094 0.000 0.979 50 F CB 1.449 40.466 39.000 0.028 0.000 1.266 50 F HN 0.643 nan 8.300 nan 0.000 0.444 51 G N 4.756 113.536 108.800 -0.033 0.000 2.392 51 G HA2 0.082 4.041 3.960 -0.002 0.000 0.260 51 G HA3 0.082 4.041 3.960 -0.002 0.000 0.260 51 G C -0.257 174.677 174.900 0.057 0.000 1.226 51 G CA -0.170 44.929 45.100 -0.003 0.000 0.913 51 G HN 0.908 nan 8.290 nan 0.000 0.483 52 I N 0.659 121.137 120.570 -0.155 0.000 2.394 52 I HA -0.089 4.080 4.170 -0.002 0.000 0.251 52 I C 2.235 178.300 176.117 -0.086 0.000 1.136 52 I CA 1.352 62.481 61.300 -0.285 0.000 1.425 52 I CB -0.089 37.402 38.000 -0.848 0.000 1.079 52 I HN 0.398 nan 8.210 nan 0.000 0.425 53 N N 0.562 119.138 118.700 -0.207 0.000 2.192 53 N HA -0.183 4.556 4.740 -0.002 0.000 0.188 53 N C 1.651 177.054 175.510 -0.178 0.000 1.013 53 N CA 1.954 54.815 53.050 -0.316 0.000 0.863 53 N CB -0.755 37.188 38.487 -0.906 0.000 0.990 53 N HN 0.370 nan 8.380 nan 0.000 0.430 54 T N -0.251 114.238 114.554 -0.108 0.000 2.929 54 T HA -0.035 4.314 4.350 -0.002 0.000 0.271 54 T C 1.115 175.540 174.700 -0.459 0.000 1.085 54 T CA 0.786 62.768 62.100 -0.197 0.000 1.125 54 T CB -0.227 68.490 68.868 -0.252 0.000 0.874 54 T HN 0.219 nan 8.240 nan 0.000 0.494 55 F N 0.911 120.811 119.950 -0.083 0.000 2.695 55 F HA 0.334 4.860 4.527 -0.002 0.000 0.303 55 F C 1.226 176.996 175.800 -0.050 0.000 1.091 55 F CA -0.384 57.566 58.000 -0.082 0.000 1.300 55 F CB 0.226 39.142 39.000 -0.140 0.000 1.071 55 F HN 0.062 nan 8.300 nan 0.000 0.578 56 E N 0.630 120.856 120.200 0.045 0.000 2.254 56 E HA 0.132 4.481 4.350 -0.002 0.000 0.261 56 E C -0.372 176.253 176.600 0.041 0.000 1.051 56 E CA -0.675 55.749 56.400 0.040 0.000 0.902 56 E CB 1.126 30.838 29.700 0.020 0.000 1.168 56 E HN 0.091 nan 8.360 nan 0.000 0.423 57 E N 1.540 121.774 120.200 0.057 0.000 2.089 57 E HA 0.002 4.350 4.350 -0.002 0.000 0.284 57 E C -1.181 175.492 176.600 0.122 0.000 1.023 57 E CA -0.387 56.060 56.400 0.079 0.000 0.819 57 E CB 0.111 29.853 29.700 0.070 0.000 1.076 57 E HN 0.470 nan 8.360 nan 0.000 0.396 58 Y N 1.783 122.068 120.300 -0.026 0.000 3.001 58 Y HA -0.242 4.307 4.550 -0.002 0.000 0.199 58 Y C -1.476 174.345 175.900 -0.132 0.000 1.320 58 Y CA 0.385 58.349 58.100 -0.227 0.000 0.974 58 Y CB -0.930 37.361 38.460 -0.282 0.000 1.291 58 Y HN 0.316 nan 8.280 nan 0.000 0.465 59 V N 2.912 122.912 119.914 0.143 0.000 2.448 59 V HA 0.331 4.450 4.120 -0.002 0.000 0.295 59 V C 0.628 176.773 176.094 0.085 0.000 1.025 59 V CA -0.715 61.639 62.300 0.090 0.000 0.859 59 V CB 1.919 33.745 31.823 0.005 0.000 0.988 59 V HN 0.494 nan 8.190 nan 0.000 0.431 60 N N 2.125 120.890 118.700 0.109 0.000 2.294 60 N HA 0.124 4.863 4.740 -0.002 0.000 0.186 60 N C 0.007 175.552 175.510 0.058 0.000 1.107 60 N CA 0.186 53.321 53.050 0.141 0.000 0.884 60 N CB 1.016 39.714 38.487 0.351 0.000 1.030 60 N HN 0.599 nan 8.380 nan 0.000 0.482 61 E N 0.641 120.882 120.200 0.069 0.000 2.373 61 E HA 0.349 4.697 4.350 -0.002 0.000 0.251 61 E C -0.293 176.352 176.600 0.076 0.000 0.923 61 E CA -0.341 56.138 56.400 0.131 0.000 0.798 61 E CB 1.662 31.470 29.700 0.181 0.000 1.303 61 E HN 0.077 nan 8.360 nan 0.000 0.412 62 G N 1.423 110.256 108.800 0.055 0.000 2.448 62 G HA2 0.226 4.185 3.960 -0.002 0.000 0.285 62 G HA3 0.226 4.185 3.960 -0.002 0.000 0.285 62 G C 0.522 175.485 174.900 0.105 0.000 1.176 62 G CA -0.458 44.674 45.100 0.053 0.000 0.852 62 G HN 0.367 nan 8.290 nan 0.000 0.530 63 D N -1.200 119.256 120.400 0.094 0.000 2.339 63 D HA 0.157 4.796 4.640 -0.002 0.000 0.217 63 D C 1.638 177.994 176.300 0.095 0.000 1.050 63 D CA 0.612 54.662 54.000 0.083 0.000 0.856 63 D CB -0.022 40.811 40.800 0.055 0.000 0.922 63 D HN 1.027 nan 8.370 nan 0.000 0.518 64 G N 0.713 109.612 108.800 0.164 0.000 2.179 64 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.260 64 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.260 64 G C 1.010 175.989 174.900 0.131 0.000 0.977 64 G CA 0.473 45.692 45.100 0.197 0.000 0.641 64 G HN 0.463 nan 8.290 nan 0.000 0.533 65 K N 0.238 120.714 120.400 0.127 0.000 2.353 65 K HA 0.580 4.899 4.320 -0.002 0.000 0.195 65 K C 1.429 178.118 176.600 0.149 0.000 1.031 65 K CA 0.437 56.783 56.287 0.098 0.000 1.079 65 K CB 0.679 33.210 32.500 0.051 0.000 0.857 65 K HN 0.576 nan 8.250 nan 0.000 0.535 66 A N 1.586 124.523 122.820 0.196 0.000 2.498 66 A HA 0.076 4.395 4.320 -0.002 0.000 0.239 66 A C 0.230 177.937 177.584 0.205 0.000 1.068 66 A CA 0.013 52.139 52.037 0.148 0.000 0.766 66 A CB 0.439 19.483 19.000 0.073 0.000 1.003 66 A HN 0.145 nan 8.150 nan 0.000 0.497 67 S N 1.040 116.810 115.700 0.117 0.000 2.516 67 S HA 0.186 4.654 4.470 -0.002 0.000 0.282 67 S C 1.768 176.386 174.600 0.030 0.000 1.286 67 S CA 0.135 58.402 58.200 0.111 0.000 1.066 67 S CB 0.083 63.325 63.200 0.071 0.000 0.884 67 S HN 1.191 nan 8.310 nan 0.000 0.491 68 T N 3.614 118.205 114.554 0.061 0.000 2.849 68 T HA -0.151 4.198 4.350 -0.002 0.000 0.270 68 T C 1.947 176.641 174.700 -0.009 0.000 1.066 68 T CA 1.247 63.329 62.100 -0.030 0.000 1.130 68 T CB -0.703 68.231 68.868 0.111 0.000 0.864 68 T HN 0.756 nan 8.240 nan 0.000 0.481 69 A N 2.581 125.415 122.820 0.024 0.000 1.986 69 A HA -0.016 4.302 4.320 -0.002 0.000 0.220 69 A C 2.403 179.972 177.584 -0.025 0.000 1.171 69 A CA 1.714 53.764 52.037 0.022 0.000 0.640 69 A CB -1.043 17.974 19.000 0.028 0.000 0.811 69 A HN 0.921 nan 8.150 nan 0.000 0.451 70 I N -4.317 116.216 120.570 -0.062 0.000 2.916 70 I HA 0.061 4.230 4.170 -0.002 0.000 0.267 70 I C 0.877 176.810 176.117 -0.307 0.000 1.263 70 I CA 0.276 61.517 61.300 -0.098 0.000 1.471 70 I CB -0.275 37.709 38.000 -0.026 0.000 1.089 70 I HN 0.179 nan 8.210 nan 0.000 0.468 71 F N 3.958 123.591 119.950 -0.528 0.000 2.438 71 F HA 0.362 4.887 4.527 -0.002 0.000 0.360 71 F C 0.114 175.501 175.800 -0.688 0.000 1.118 71 F CA -0.308 57.152 58.000 -0.901 0.000 1.164 71 F CB 0.081 38.667 39.000 -0.690 0.000 1.131 71 F HN 0.102 nan 8.300 nan 0.000 0.527 72 N N 7.161 124.892 118.700 -1.615 0.000 2.805 72 N HA 0.219 4.957 4.740 -0.002 0.000 0.216 72 N C -3.099 172.096 175.510 -0.524 0.000 1.447 72 N CA -1.378 51.238 53.050 -0.723 0.000 0.785 72 N CB 0.811 39.120 38.487 -0.297 0.000 1.458 72 N HN 0.151 nan 8.380 nan 0.000 0.547 73 P HA 0.158 nan 4.420 nan 0.000 0.271 73 P C 0.557 177.898 177.300 0.069 0.000 1.216 73 P CA 0.022 63.077 63.100 -0.075 0.000 0.776 73 P CB 1.061 32.675 31.700 -0.142 0.000 0.881 74 T N -1.495 113.127 114.554 0.113 0.000 3.001 74 T HA 0.408 4.757 4.350 -0.002 0.000 0.251 74 T C 0.885 175.654 174.700 0.114 0.000 1.040 74 T CA 0.346 62.520 62.100 0.122 0.000 0.985 74 T CB 0.120 69.043 68.868 0.091 0.000 1.011 74 T HN 0.449 nan 8.240 nan 0.000 0.509 75 A N 0.946 123.825 122.820 0.099 0.000 2.958 75 A HA 0.592 4.911 4.320 -0.002 0.000 0.214 75 A C -0.248 177.375 177.584 0.065 0.000 0.902 75 A CA -0.705 51.379 52.037 0.078 0.000 1.136 75 A CB -0.341 18.686 19.000 0.045 0.000 1.250 75 A HN 0.415 nan 8.150 nan 0.000 0.497 76 L N 0.825 122.107 121.223 0.099 0.000 2.499 76 L HA 0.510 4.849 4.340 -0.002 0.000 0.273 76 L C -0.631 176.224 176.870 -0.025 0.000 1.195 76 L CA 1.017 55.880 54.840 0.038 0.000 0.882 76 L CB 0.519 42.613 42.059 0.058 0.000 1.133 76 L HN 0.288 nan 8.230 nan 0.000 0.483 77 D N 3.387 123.689 120.400 -0.164 0.000 2.337 77 D HA 0.154 4.793 4.640 -0.002 0.000 0.238 77 D C 0.347 176.274 176.300 -0.621 0.000 1.331 77 D CA -0.424 53.422 54.000 -0.256 0.000 0.967 77 D CB 0.765 41.495 40.800 -0.116 0.000 1.382 77 D HN 0.679 nan 8.370 nan 0.000 0.549 78 C N 2.420 121.201 119.300 -0.865 0.000 2.422 78 C HA -0.035 4.424 4.460 -0.002 0.000 0.286 78 C C 2.371 176.968 174.990 -0.655 0.000 1.412 78 C CA 0.363 58.600 59.018 -1.301 0.000 1.786 78 C CB -0.760 26.422 27.740 -0.930 0.000 1.835 78 C HN 0.566 nan 8.230 nan 0.000 0.533 79 R N 0.141 120.409 120.500 -0.387 0.000 2.092 79 R HA -0.140 4.199 4.340 -0.002 0.000 0.231 79 R C 2.415 178.535 176.300 -0.300 0.000 1.119 79 R CA 0.865 56.804 56.100 -0.268 0.000 0.970 79 R CB -0.410 29.887 30.300 -0.006 0.000 0.864 79 R HN 0.581 nan 8.270 nan 0.000 0.440 80 Q N 0.272 119.959 119.800 -0.188 0.000 2.124 80 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 80 Q C 1.484 177.486 176.000 0.003 0.000 0.977 80 Q CA 1.524 57.289 55.803 -0.063 0.000 0.850 80 Q CB 0.028 28.772 28.738 0.011 0.000 0.901 80 Q HN 0.379 nan 8.270 nan 0.000 0.429 81 W N 0.081 121.198 121.300 -0.305 0.000 2.358 81 W HA -0.125 4.533 4.660 -0.002 0.000 0.303 81 W C 2.107 178.460 176.519 -0.276 0.000 1.208 81 W CA 0.484 57.618 57.345 -0.351 0.000 1.274 81 W CB -0.903 28.184 29.460 -0.622 0.000 1.138 81 W HN 0.202 nan 8.180 nan 0.000 0.515 82 M N 0.257 119.747 119.600 -0.184 0.000 2.229 82 M HA -0.126 4.353 4.480 -0.002 0.000 0.264 82 M C 1.867 177.926 176.300 -0.402 0.000 1.063 82 M CA 1.305 56.370 55.300 -0.392 0.000 1.114 82 M CB -1.657 30.379 32.600 -0.940 0.000 1.387 82 M HN 0.186 nan 8.290 nan 0.000 0.420 83 Q N -0.841 118.737 119.800 -0.370 0.000 2.119 83 Q HA -0.100 4.239 4.340 -0.002 0.000 0.201 83 Q C 2.017 177.968 176.000 -0.082 0.000 0.972 83 Q CA 1.823 57.538 55.803 -0.146 0.000 0.847 83 Q CB -0.283 28.416 28.738 -0.064 0.000 0.903 83 Q HN 0.458 nan 8.270 nan 0.000 0.433 84 T N 1.309 115.803 114.554 -0.101 0.000 2.684 84 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 84 T C 1.755 176.372 174.700 -0.137 0.000 1.036 84 T CA 1.063 63.087 62.100 -0.126 0.000 1.148 84 T CB -0.212 68.531 68.868 -0.207 0.000 0.863 84 T HN 0.201 nan 8.240 nan 0.000 0.436 85 L N 0.302 121.448 121.223 -0.128 0.000 2.093 85 L HA -0.067 4.271 4.340 -0.002 0.000 0.208 85 L C 2.797 179.652 176.870 -0.026 0.000 1.085 85 L CA 1.037 55.827 54.840 -0.083 0.000 0.755 85 L CB -0.526 41.518 42.059 -0.025 0.000 0.904 85 L HN 0.129 nan 8.230 nan 0.000 0.435 86 K N 0.680 121.072 120.400 -0.014 0.000 2.009 86 K HA -0.133 4.186 4.320 -0.002 0.000 0.210 86 K C 2.156 178.768 176.600 0.021 0.000 1.049 86 K CA 1.634 57.940 56.287 0.030 0.000 0.929 86 K CB -0.484 32.066 32.500 0.082 0.000 0.714 86 K HN 0.261 nan 8.250 nan 0.000 0.440 87 A N 0.913 123.740 122.820 0.010 0.000 2.125 87 A HA -0.025 4.294 4.320 -0.002 0.000 0.219 87 A C 2.025 179.621 177.584 0.020 0.000 1.156 87 A CA 1.755 53.800 52.037 0.013 0.000 0.671 87 A CB -0.276 18.730 19.000 0.009 0.000 0.794 87 A HN 0.313 nan 8.150 nan 0.000 0.459 88 A N -1.921 120.911 122.820 0.021 0.000 2.348 88 A HA 0.454 4.773 4.320 -0.002 0.000 0.224 88 A C 1.631 179.247 177.584 0.053 0.000 1.227 88 A CA 0.970 53.038 52.037 0.052 0.000 0.885 88 A CB -0.725 18.323 19.000 0.081 0.000 0.933 88 A HN 1.767 nan 8.150 nan 0.000 0.506 89 G N -0.138 108.682 108.800 0.033 0.000 2.198 89 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.260 89 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.260 89 G C 0.023 174.944 174.900 0.035 0.000 1.025 89 G CA 0.527 45.646 45.100 0.031 0.000 0.769 89 G HN 0.513 nan 8.290 nan 0.000 0.507 90 I N 1.244 121.833 120.570 0.031 0.000 2.304 90 I HA 0.249 4.418 4.170 -0.002 0.000 0.291 90 I C -0.781 175.337 176.117 0.002 0.000 1.018 90 I CA -2.291 59.025 61.300 0.026 0.000 1.260 90 I CB 1.747 39.770 38.000 0.037 0.000 1.390 90 I HN -0.068 nan 8.210 nan 0.000 0.475 91 P HA 0.210 nan 4.420 nan 0.000 0.261 91 P C -0.132 177.122 177.300 -0.076 0.000 1.268 91 P CA 0.305 63.373 63.100 -0.054 0.000 0.833 91 P CB 0.799 32.449 31.700 -0.083 0.000 1.231 92 A N -0.413 122.383 122.820 -0.041 0.000 2.594 92 A HA 0.747 5.066 4.320 -0.002 0.000 0.295 92 A C -1.649 175.960 177.584 0.042 0.000 1.071 92 A CA -0.419 51.606 52.037 -0.020 0.000 0.685 92 A CB 1.623 20.590 19.000 -0.054 0.000 1.285 92 A HN 0.074 nan 8.150 nan 0.000 0.405 93 A N 1.190 124.093 122.820 0.138 0.000 2.459 93 A HA 0.736 5.055 4.320 -0.002 0.000 0.296 93 A C -1.187 176.634 177.584 0.394 0.000 1.039 93 A CA -0.281 51.900 52.037 0.239 0.000 0.698 93 A CB 0.812 20.124 19.000 0.519 0.000 1.261 93 A HN 0.836 nan 8.150 nan 0.000 0.405 94 I N 2.897 123.587 120.570 0.200 0.000 2.355 94 I HA 0.334 4.503 4.170 -0.002 0.000 0.288 94 I C -0.707 175.483 176.117 0.122 0.000 0.999 94 I CA -0.696 60.706 61.300 0.170 0.000 1.163 94 I CB 1.569 39.539 38.000 -0.050 0.000 1.316 94 I HN 0.613 nan 8.210 nan 0.000 0.454 95 L N 6.734 127.907 121.223 -0.082 0.000 2.307 95 L HA 0.397 4.736 4.340 -0.002 0.000 0.282 95 L C 0.819 177.624 176.870 -0.107 0.000 1.051 95 L CA 0.124 54.811 54.840 -0.255 0.000 0.804 95 L CB 1.588 43.149 42.059 -0.830 0.000 1.197 95 L HN 0.688 nan 8.230 nan 0.000 0.431 96 T N 2.501 116.921 114.554 -0.224 0.000 3.162 96 T HA 0.293 4.642 4.350 -0.002 0.000 0.264 96 T C 1.215 175.937 174.700 0.036 0.000 0.959 96 T CA -0.020 61.942 62.100 -0.231 0.000 1.118 96 T CB 0.130 68.649 68.868 -0.581 0.000 0.979 96 T HN 0.774 nan 8.240 nan 0.000 0.679 97 A N 2.912 125.802 122.820 0.116 0.000 2.015 97 A HA 0.116 4.435 4.320 -0.002 0.000 0.219 97 A C 1.089 178.861 177.584 0.313 0.000 1.163 97 A CA 0.779 52.908 52.037 0.153 0.000 0.646 97 A CB -0.083 18.880 19.000 -0.062 0.000 0.806 97 A HN 0.759 nan 8.150 nan 0.000 0.448 98 K N -0.520 120.084 120.400 0.339 0.000 2.606 98 K HA 0.208 4.527 4.320 -0.002 0.000 0.259 98 K C -1.348 175.540 176.600 0.480 0.000 1.001 98 K CA -0.547 55.964 56.287 0.374 0.000 0.881 98 K CB 0.733 33.461 32.500 0.380 0.000 1.288 98 K HN 0.495 nan 8.250 nan 0.000 0.452 99 H N 1.641 120.904 119.070 0.321 0.000 2.497 99 H HA 0.319 4.874 4.556 -0.002 0.000 0.331 99 H C 0.940 176.486 175.328 0.363 0.000 1.457 99 H CA 0.798 57.065 56.048 0.365 0.000 1.459 99 H CB 1.925 31.869 29.762 0.303 0.000 1.728 99 H HN 0.774 nan 8.280 nan 0.000 0.691 100 A N 0.890 123.769 122.820 0.098 0.000 2.070 100 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 100 A C 1.695 179.405 177.584 0.210 0.000 1.159 100 A CA 1.777 53.903 52.037 0.148 0.000 0.656 100 A CB -0.807 18.270 19.000 0.128 0.000 0.800 100 A HN 0.834 nan 8.150 nan 0.000 0.453 101 D N -2.105 118.471 120.400 0.293 0.000 2.263 101 D HA 0.191 4.830 4.640 -0.002 0.000 0.208 101 D C 1.336 177.879 176.300 0.405 0.000 0.971 101 D CA 1.169 55.345 54.000 0.294 0.000 0.867 101 D CB -0.417 40.534 40.800 0.252 0.000 0.929 101 D HN 0.746 nan 8.370 nan 0.000 0.492 102 G N -0.605 108.434 108.800 0.397 0.000 2.176 102 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.253 102 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.253 102 G C 0.028 175.181 174.900 0.421 0.000 0.979 102 G CA -0.029 45.332 45.100 0.435 0.000 0.641 102 G HN 0.441 nan 8.290 nan 0.000 0.530 103 F N 2.402 122.433 119.950 0.136 0.000 2.506 103 F HA 0.528 5.054 4.527 -0.002 0.000 0.371 103 F C 0.900 176.591 175.800 -0.181 0.000 1.078 103 F CA -0.624 57.203 58.000 -0.289 0.000 1.195 103 F CB 0.347 39.052 39.000 -0.492 0.000 1.099 103 F HN 0.191 nan 8.300 nan 0.000 0.548 104 C N 7.979 126.784 119.300 -0.825 0.000 2.347 104 C HA 0.261 4.719 4.460 -0.002 0.000 0.353 104 C C 1.643 176.111 174.990 -0.871 0.000 1.273 104 C CA -0.845 57.749 59.018 -0.706 0.000 1.861 104 C CB 0.292 27.417 27.740 -1.026 0.000 2.420 104 C HN 0.904 nan 8.230 nan 0.000 0.542 105 L N 1.827 122.901 121.223 -0.249 0.000 2.599 105 L HA 0.100 4.439 4.340 -0.002 0.000 0.230 105 L C 0.343 177.270 176.870 0.095 0.000 1.141 105 L CA 0.466 55.228 54.840 -0.129 0.000 0.877 105 L CB -0.332 41.781 42.059 0.091 0.000 1.009 105 L HN 0.856 nan 8.230 nan 0.000 0.447 106 W N -0.930 120.259 121.300 -0.185 0.000 2.864 106 W HA 0.461 5.120 4.660 -0.002 0.000 0.343 106 W C -2.625 173.848 176.519 -0.077 0.000 1.109 106 W CA -2.384 54.925 57.345 -0.061 0.000 1.192 106 W CB 0.499 29.904 29.460 -0.092 0.000 1.426 106 W HN -0.318 nan 8.180 nan 0.000 0.529 107 P HA 0.003 nan 4.420 nan 0.000 0.235 107 P C 0.271 177.395 177.300 -0.293 0.000 1.765 107 P CA 0.363 63.320 63.100 -0.239 0.000 1.034 107 P CB 0.246 31.918 31.700 -0.046 0.000 1.984 108 S N 1.844 117.113 115.700 -0.718 0.000 2.558 108 S HA -0.002 4.467 4.470 -0.002 0.000 0.288 108 S C 1.295 175.779 174.600 -0.193 0.000 1.318 108 S CA -0.042 57.918 58.200 -0.400 0.000 1.056 108 S CB 0.332 63.199 63.200 -0.555 0.000 0.853 108 S HN 0.226 nan 8.310 nan 0.000 0.505 109 K N 2.856 123.166 120.400 -0.151 0.000 2.525 109 K HA -0.005 4.314 4.320 -0.002 0.000 0.192 109 K C 0.059 176.304 176.600 -0.591 0.000 1.029 109 K CA 0.883 56.913 56.287 -0.428 0.000 1.029 109 K CB 0.010 32.145 32.500 -0.609 0.000 0.814 109 K HN 0.696 nan 8.250 nan 0.000 0.503 110 Y N -0.604 119.696 120.300 0.000 0.000 2.481 110 Y HA 0.177 4.726 4.550 -0.002 0.000 0.247 110 Y C 0.498 176.523 175.900 0.208 0.000 1.151 110 Y CA -0.236 57.926 58.100 0.103 0.000 1.238 110 Y CB 1.380 39.931 38.460 0.152 0.000 1.179 110 Y HN -0.181 nan 8.280 nan 0.000 0.524 111 T N -1.399 113.250 114.554 0.157 0.000 2.802 111 T HA 0.198 4.546 4.350 -0.002 0.000 0.311 111 T C -0.505 174.187 174.700 -0.013 0.000 1.405 111 T CA -0.501 61.661 62.100 0.103 0.000 1.016 111 T CB 1.407 70.377 68.868 0.170 0.000 1.352 111 T HN -0.016 nan 8.240 nan 0.000 0.498 112 D N 0.637 121.050 120.400 0.021 0.000 2.389 112 D HA 0.081 4.720 4.640 -0.002 0.000 0.206 112 D C -0.212 176.093 176.300 0.008 0.000 1.055 112 D CA 0.224 54.225 54.000 0.000 0.000 0.856 112 D CB 0.333 41.158 40.800 0.042 0.000 0.957 112 D HN 0.424 nan 8.370 nan 0.000 0.509 113 Y N 2.562 122.766 120.300 -0.160 0.000 2.623 113 Y HA 0.177 4.726 4.550 -0.002 0.000 0.341 113 Y C 0.305 175.968 175.900 -0.396 0.000 1.292 113 Y CA -0.644 57.306 58.100 -0.249 0.000 1.840 113 Y CB -0.709 37.387 38.460 -0.607 0.000 1.865 113 Y HN -0.181 nan 8.280 nan 0.000 0.440 114 S N -0.781 114.566 115.700 -0.589 0.000 2.727 114 S HA 0.280 4.748 4.470 -0.002 0.000 0.278 114 S C 0.647 174.822 174.600 -0.709 0.000 1.186 114 S CA -0.305 57.265 58.200 -1.051 0.000 0.836 114 S CB 0.388 63.144 63.200 -0.740 0.000 1.186 114 S HN 0.329 nan 8.310 nan 0.000 0.499 115 V N -0.221 119.273 119.914 -0.701 0.000 2.568 115 V HA -0.060 4.058 4.120 -0.002 0.000 0.253 115 V C 2.313 178.407 176.094 -0.000 0.000 1.072 115 V CA 2.041 64.257 62.300 -0.141 0.000 1.084 115 V CB -1.395 30.462 31.823 0.057 0.000 0.676 115 V HN 0.891 nan 8.190 nan 0.000 0.469 116 K N 0.560 120.892 120.400 -0.114 0.000 2.218 116 K HA -0.158 4.161 4.320 -0.002 0.000 0.205 116 K C 1.121 177.712 176.600 -0.015 0.000 1.046 116 K CA 1.654 57.901 56.287 -0.066 0.000 0.933 116 K CB -0.107 32.327 32.500 -0.109 0.000 0.728 116 K HN 0.580 nan 8.250 nan 0.000 0.454 117 N N -0.626 118.078 118.700 0.006 0.000 2.238 117 N HA 0.110 4.849 4.740 -0.002 0.000 0.235 117 N C -0.789 174.782 175.510 0.101 0.000 1.209 117 N CA -0.023 53.056 53.050 0.047 0.000 0.879 117 N CB 1.249 39.761 38.487 0.042 0.000 1.136 117 N HN 0.053 nan 8.380 nan 0.000 0.517 118 A N 0.155 123.071 122.820 0.160 0.000 2.287 118 A HA 0.654 4.972 4.320 -0.002 0.000 0.273 118 A C 1.324 179.011 177.584 0.170 0.000 1.091 118 A CA 0.072 52.249 52.037 0.234 0.000 0.817 118 A CB 0.559 19.850 19.000 0.485 0.000 1.069 118 A HN 0.186 nan 8.150 nan 0.000 0.492 119 A N 0.242 123.147 122.820 0.141 0.000 2.014 119 A HA 0.054 4.372 4.320 -0.002 0.000 0.218 119 A C 0.835 178.504 177.584 0.142 0.000 1.163 119 A CA 0.469 52.562 52.037 0.093 0.000 0.652 119 A CB -0.529 18.496 19.000 0.041 0.000 0.808 119 A HN 0.988 nan 8.150 nan 0.000 0.449 120 W N 1.599 122.906 121.300 0.012 0.000 2.347 120 W HA 0.205 4.864 4.660 -0.002 0.000 0.333 120 W C 0.545 177.097 176.519 0.056 0.000 1.383 120 W CA 0.590 57.948 57.345 0.022 0.000 1.283 120 W CB -0.150 29.365 29.460 0.092 0.000 1.253 120 W HN 0.401 nan 8.180 nan 0.000 0.563 121 K N 4.781 124.958 120.400 -0.373 0.000 3.020 121 K HA -0.479 3.840 4.320 -0.002 0.000 0.266 121 K C 0.657 177.119 176.600 -0.231 0.000 1.067 121 K CA 1.096 57.097 56.287 -0.476 0.000 0.780 121 K CB -1.540 30.377 32.500 -0.970 0.000 1.220 121 K HN 0.871 nan 8.250 nan 0.000 0.483 122 N N -0.822 117.816 118.700 -0.103 0.000 2.708 122 N HA -0.264 4.475 4.740 -0.002 0.000 0.249 122 N C 0.498 175.984 175.510 -0.041 0.000 1.097 122 N CA 0.910 53.931 53.050 -0.049 0.000 0.710 122 N CB -0.925 37.529 38.487 -0.055 0.000 1.032 122 N HN 0.827 nan 8.380 nan 0.000 0.551 123 G N -0.526 108.261 108.800 -0.022 0.000 2.143 123 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.249 123 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.249 123 G C 0.437 175.312 174.900 -0.040 0.000 0.981 123 G CA 0.736 45.838 45.100 0.003 0.000 0.665 123 G HN 0.580 nan 8.290 nan 0.000 0.528 124 K N 0.270 120.602 120.400 -0.113 0.000 2.399 124 K HA 0.390 4.709 4.320 -0.002 0.000 0.204 124 K C 1.391 177.883 176.600 -0.180 0.000 1.023 124 K CA 0.217 56.430 56.287 -0.125 0.000 1.127 124 K CB 1.053 33.480 32.500 -0.123 0.000 0.856 124 K HN 0.373 nan 8.250 nan 0.000 0.514 125 G N 0.679 109.327 108.800 -0.254 0.000 2.511 125 G HA2 0.222 4.181 3.960 -0.002 0.000 0.316 125 G HA3 0.222 4.181 3.960 -0.002 0.000 0.316 125 G C -1.153 173.855 174.900 0.179 0.000 1.210 125 G CA -0.108 44.779 45.100 -0.356 0.000 0.969 125 G HN 0.061 nan 8.290 nan 0.000 0.492 126 D N -0.158 120.482 120.400 0.400 0.000 2.354 126 D HA 0.141 4.780 4.640 -0.002 0.000 0.230 126 D C 0.953 177.568 176.300 0.524 0.000 1.361 126 D CA -0.561 53.710 54.000 0.450 0.000 0.992 126 D CB 1.479 42.486 40.800 0.344 0.000 1.409 126 D HN 0.034 nan 8.370 nan 0.000 0.573 127 V N 2.588 122.806 119.914 0.507 0.000 2.427 127 V HA -0.143 3.975 4.120 -0.002 0.000 0.248 127 V C 2.473 178.763 176.094 0.326 0.000 1.051 127 V CA 1.136 63.663 62.300 0.378 0.000 1.048 127 V CB -0.227 31.785 31.823 0.314 0.000 0.666 127 V HN 0.513 nan 8.190 nan 0.000 0.456 128 V N 0.188 120.285 119.914 0.306 0.000 2.287 128 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 128 V C 2.647 178.965 176.094 0.373 0.000 1.053 128 V CA 2.259 64.699 62.300 0.233 0.000 1.027 128 V CB -0.810 30.937 31.823 -0.128 0.000 0.646 128 V HN 0.460 nan 8.190 nan 0.000 0.447 129 R N 0.848 121.627 120.500 0.465 0.000 2.103 129 R HA -0.192 4.147 4.340 -0.002 0.000 0.234 129 R C 2.232 178.681 176.300 0.249 0.000 1.132 129 R CA 2.173 58.518 56.100 0.408 0.000 0.925 129 R CB -0.860 29.635 30.300 0.325 0.000 0.842 129 R HN 0.645 nan 8.270 nan 0.000 0.430 130 E N -0.793 119.541 120.200 0.223 0.000 2.086 130 E HA -0.256 4.093 4.350 -0.002 0.000 0.200 130 E C 1.905 178.529 176.600 0.040 0.000 1.012 130 E CA 1.607 58.073 56.400 0.109 0.000 0.812 130 E CB -0.472 29.290 29.700 0.103 0.000 0.743 130 E HN 0.324 nan 8.360 nan 0.000 0.453 131 F N 1.988 121.908 119.950 -0.050 0.000 2.025 131 F HA -0.258 4.268 4.527 -0.002 0.000 0.297 131 F C 2.449 178.278 175.800 0.048 0.000 1.132 131 F CA 1.971 59.940 58.000 -0.053 0.000 1.191 131 F CB -0.701 38.336 39.000 0.062 0.000 0.963 131 F HN -0.080 nan 8.300 nan 0.000 0.481 132 V N -1.591 118.288 119.914 -0.057 0.000 2.594 132 V HA -0.196 3.923 4.120 -0.002 0.000 0.253 132 V C 1.910 177.962 176.094 -0.070 0.000 1.069 132 V CA 2.165 64.392 62.300 -0.122 0.000 1.082 132 V CB -0.956 30.943 31.823 0.126 0.000 0.680 132 V HN 0.295 nan 8.190 nan 0.000 0.469 133 D N 1.465 121.857 120.400 -0.013 0.000 2.103 133 D HA -0.002 4.637 4.640 -0.002 0.000 0.199 133 D C 2.362 178.651 176.300 -0.018 0.000 0.978 133 D CA 1.950 55.948 54.000 -0.003 0.000 0.829 133 D CB -0.391 40.421 40.800 0.019 0.000 0.981 133 D HN 0.570 nan 8.370 nan 0.000 0.464 134 A N 0.398 123.183 122.820 -0.057 0.000 1.902 134 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 134 A C 2.552 180.138 177.584 0.005 0.000 1.181 134 A CA 1.359 53.384 52.037 -0.021 0.000 0.623 134 A CB -1.001 17.902 19.000 -0.161 0.000 0.818 134 A HN 0.342 nan 8.150 nan 0.000 0.443 135 C N -1.019 118.184 119.300 -0.160 0.000 2.413 135 C HA -0.108 4.350 4.460 -0.002 0.000 0.276 135 C C 2.689 177.684 174.990 0.009 0.000 1.236 135 C CA 1.312 60.258 59.018 -0.120 0.000 1.735 135 C CB -1.181 26.402 27.740 -0.261 0.000 2.031 135 C HN 0.797 nan 8.230 nan 0.000 0.474 136 E N 0.776 120.976 120.200 0.001 0.000 2.058 136 E HA -0.270 4.079 4.350 -0.002 0.000 0.194 136 E C 2.172 178.791 176.600 0.032 0.000 0.997 136 E CA 1.488 57.907 56.400 0.031 0.000 0.801 136 E CB -0.277 29.436 29.700 0.023 0.000 0.746 136 E HN 0.698 nan 8.360 nan 0.000 0.450 137 E N -0.827 119.398 120.200 0.042 0.000 2.118 137 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 137 E C 1.157 177.714 176.600 -0.072 0.000 0.992 137 E CA 1.152 57.545 56.400 -0.011 0.000 0.804 137 E CB -0.054 29.651 29.700 0.009 0.000 0.741 137 E HN 0.414 nan 8.360 nan 0.000 0.458 138 Y N -0.806 119.471 120.300 -0.039 0.000 2.457 138 Y HA 0.264 4.813 4.550 -0.002 0.000 0.263 138 Y C 1.261 177.145 175.900 -0.027 0.000 1.164 138 Y CA 0.537 58.619 58.100 -0.031 0.000 1.274 138 Y CB 1.165 39.608 38.460 -0.030 0.000 1.097 138 Y HN 0.223 nan 8.280 nan 0.000 0.523 139 G N 0.905 109.752 108.800 0.079 0.000 2.176 139 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.252 139 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.252 139 G C -0.204 174.708 174.900 0.020 0.000 1.024 139 G CA 0.083 45.207 45.100 0.040 0.000 0.755 139 G HN 0.259 nan 8.290 nan 0.000 0.507 140 L N -0.698 120.543 121.223 0.029 0.000 2.331 140 L HA 0.532 4.871 4.340 -0.002 0.000 0.275 140 L C 0.614 177.458 176.870 -0.043 0.000 1.022 140 L CA -1.049 53.782 54.840 -0.015 0.000 0.812 140 L CB 1.467 43.537 42.059 0.018 0.000 1.257 140 L HN 0.021 nan 8.230 nan 0.000 0.435 141 K N 1.855 122.171 120.400 -0.141 0.000 2.297 141 K HA 0.517 4.836 4.320 -0.002 0.000 0.286 141 K C -0.278 176.379 176.600 0.095 0.000 1.053 141 K CA -0.332 55.845 56.287 -0.182 0.000 0.940 141 K CB 1.359 33.367 32.500 -0.820 0.000 1.019 141 K HN 0.638 nan 8.250 nan 0.000 0.475 142 A N 2.334 125.323 122.820 0.281 0.000 2.327 142 A HA 0.683 5.002 4.320 -0.002 0.000 0.283 142 A C 0.153 177.978 177.584 0.401 0.000 1.127 142 A CA -0.255 51.949 52.037 0.279 0.000 0.810 142 A CB 0.915 20.008 19.000 0.154 0.000 1.066 142 A HN 0.778 nan 8.150 nan 0.000 0.492 143 G N 0.251 109.318 108.800 0.445 0.000 2.642 143 G HA2 0.607 4.565 3.960 -0.002 0.000 0.293 143 G HA3 0.607 4.565 3.960 -0.002 0.000 0.293 143 G C -1.228 173.862 174.900 0.317 0.000 1.341 143 G CA -0.485 44.820 45.100 0.342 0.000 0.916 143 G HN 0.490 nan 8.290 nan 0.000 0.474 144 I N 0.641 121.341 120.570 0.217 0.000 2.466 144 I HA 0.266 4.435 4.170 -0.002 0.000 0.289 144 I C -1.392 174.871 176.117 0.243 0.000 1.026 144 I CA -1.035 60.361 61.300 0.160 0.000 1.078 144 I CB 1.733 39.755 38.000 0.037 0.000 1.249 144 I HN 0.652 nan 8.210 nan 0.000 0.429 145 Y N 7.506 127.882 120.300 0.127 0.000 2.353 145 Y HA 0.566 5.115 4.550 -0.002 0.000 0.340 145 Y C -1.117 174.899 175.900 0.193 0.000 0.972 145 Y CA -0.719 57.520 58.100 0.231 0.000 1.157 145 Y CB 1.295 39.849 38.460 0.157 0.000 1.157 145 Y HN 0.500 nan 8.280 nan 0.000 0.495 146 L N 7.272 128.683 121.223 0.313 0.000 2.388 146 L HA 0.556 4.895 4.340 -0.002 0.000 0.267 146 L C 0.036 177.141 176.870 0.392 0.000 0.995 146 L CA -0.297 54.717 54.840 0.291 0.000 0.864 146 L CB 1.031 43.116 42.059 0.043 0.000 1.216 146 L HN 0.799 nan 8.230 nan 0.000 0.430 147 G N 5.337 114.388 108.800 0.418 0.000 2.255 147 G HA2 0.208 4.167 3.960 -0.002 0.000 0.267 147 G HA3 0.208 4.167 3.960 -0.002 0.000 0.267 147 G C -1.942 173.206 174.900 0.414 0.000 1.177 147 G CA -0.597 44.721 45.100 0.363 0.000 1.027 147 G HN 0.599 nan 8.290 nan 0.000 0.437 148 P HA -0.132 nan 4.420 nan 0.000 0.215 148 P C 0.664 178.149 177.300 0.309 0.000 1.157 148 P CA 0.898 64.111 63.100 0.188 0.000 0.863 148 P CB 0.137 31.915 31.700 0.129 0.000 0.787 149 H N 0.480 119.653 119.070 0.172 0.000 2.767 149 H HA 0.253 4.807 4.556 -0.002 0.000 0.316 149 H C -0.541 174.886 175.328 0.165 0.000 1.059 149 H CA -0.141 55.976 56.048 0.115 0.000 1.461 149 H CB -0.356 29.459 29.762 0.088 0.000 1.475 149 H HN -0.159 nan 8.280 nan 0.000 0.531 150 D N 4.324 124.515 120.400 -0.348 0.000 2.440 150 D HA 0.150 4.789 4.640 -0.002 0.000 0.252 150 D C 0.486 176.645 176.300 -0.235 0.000 1.180 150 D CA -0.515 53.420 54.000 -0.110 0.000 0.894 150 D CB 0.623 41.578 40.800 0.257 0.000 1.111 150 D HN 0.722 nan 8.370 nan 0.000 0.544 151 R N 1.336 121.708 120.500 -0.214 0.000 2.148 151 R HA -0.116 4.223 4.340 -0.002 0.000 0.227 151 R C 1.561 177.847 176.300 -0.023 0.000 1.103 151 R CA 0.929 56.951 56.100 -0.130 0.000 0.983 151 R CB -0.024 30.262 30.300 -0.023 0.000 0.874 151 R HN 0.503 nan 8.270 nan 0.000 0.451 152 H N 0.886 119.934 119.070 -0.037 0.000 2.363 152 H HA 0.015 4.569 4.556 -0.002 0.000 0.301 152 H C 1.744 177.020 175.328 -0.087 0.000 1.074 152 H CA 1.273 57.254 56.048 -0.113 0.000 1.354 152 H CB 0.321 29.988 29.762 -0.158 0.000 1.397 152 H HN 0.026 nan 8.280 nan 0.000 0.516 153 E N -0.196 120.006 120.200 0.003 0.000 2.150 153 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 153 E C 1.932 178.519 176.600 -0.023 0.000 0.985 153 E CA 0.657 57.070 56.400 0.022 0.000 0.814 153 E CB -0.192 29.647 29.700 0.232 0.000 0.752 153 E HN 0.691 nan 8.360 nan 0.000 0.466 154 H N 0.466 119.378 119.070 -0.263 0.000 2.489 154 H HA -0.010 4.544 4.556 -0.002 0.000 0.293 154 H C 2.149 177.309 175.328 -0.280 0.000 1.066 154 H CA 0.644 56.382 56.048 -0.516 0.000 1.305 154 H CB 0.146 29.578 29.762 -0.550 0.000 1.386 154 H HN 0.144 nan 8.280 nan 0.000 0.551 155 L N 0.185 121.324 121.223 -0.139 0.000 2.275 155 L HA -0.065 4.274 4.340 -0.002 0.000 0.215 155 L C 1.393 178.192 176.870 -0.119 0.000 1.119 155 L CA 0.184 54.932 54.840 -0.154 0.000 0.790 155 L CB -0.144 41.758 42.059 -0.260 0.000 0.919 155 L HN 0.009 nan 8.230 nan 0.000 0.443 156 S N 0.375 116.014 115.700 -0.101 0.000 2.549 156 S HA 0.132 4.600 4.470 -0.002 0.000 0.279 156 S C -1.212 173.396 174.600 0.012 0.000 1.321 156 S CA -1.325 56.847 58.200 -0.047 0.000 1.054 156 S CB 0.887 64.068 63.200 -0.031 0.000 0.899 156 S HN -0.013 nan 8.310 nan 0.000 0.497 157 P HA 0.013 nan 4.420 nan 0.000 0.230 157 P C 0.857 178.182 177.300 0.041 0.000 1.158 157 P CA 0.791 63.904 63.100 0.022 0.000 0.769 157 P CB -0.009 31.695 31.700 0.007 0.000 0.807 158 L N -2.529 118.717 121.223 0.038 0.000 2.591 158 L HA 0.105 4.444 4.340 -0.002 0.000 0.228 158 L C 1.116 178.015 176.870 0.048 0.000 1.133 158 L CA -0.485 54.375 54.840 0.033 0.000 0.880 158 L CB -0.743 41.321 42.059 0.009 0.000 1.033 158 L HN -0.060 nan 8.230 nan 0.000 0.450 159 Y N 2.623 122.897 120.300 -0.044 0.000 2.721 159 Y HA 0.060 4.608 4.550 -0.002 0.000 0.329 159 Y C 0.751 176.628 175.900 -0.039 0.000 1.211 159 Y CA 0.137 58.196 58.100 -0.069 0.000 1.512 159 Y CB 0.491 38.865 38.460 -0.142 0.000 1.249 159 Y HN 0.084 nan 8.280 nan 0.000 0.549 160 T N 0.687 114.981 114.554 -0.433 0.000 2.864 160 T HA 0.243 4.592 4.350 -0.002 0.000 0.299 160 T C 0.580 174.995 174.700 -0.476 0.000 1.166 160 T CA -0.427 61.517 62.100 -0.260 0.000 1.007 160 T CB 1.503 70.308 68.868 -0.104 0.000 1.219 160 T HN 0.521 nan 8.240 nan 0.000 0.506 161 T N 0.602 115.067 114.554 -0.149 0.000 2.777 161 T HA -0.069 4.280 4.350 -0.002 0.000 0.266 161 T C 1.694 176.349 174.700 -0.075 0.000 1.040 161 T CA 1.853 63.914 62.100 -0.064 0.000 1.141 161 T CB -0.397 68.491 68.868 0.032 0.000 0.868 161 T HN 0.823 nan 8.240 nan 0.000 0.444 162 E N 1.197 121.343 120.200 -0.091 0.000 2.110 162 E HA -0.057 4.292 4.350 -0.002 0.000 0.193 162 E C 2.311 178.864 176.600 -0.078 0.000 0.988 162 E CA 1.200 57.546 56.400 -0.090 0.000 0.804 162 E CB -0.060 29.591 29.700 -0.081 0.000 0.745 162 E HN 0.337 nan 8.360 nan 0.000 0.458 163 R N -1.244 119.194 120.500 -0.103 0.000 2.073 163 R HA -0.110 4.229 4.340 -0.002 0.000 0.229 163 R C 2.213 178.498 176.300 -0.024 0.000 1.120 163 R CA 1.354 57.408 56.100 -0.077 0.000 0.967 163 R CB -0.432 29.792 30.300 -0.125 0.000 0.862 163 R HN 0.302 nan 8.270 nan 0.000 0.436 164 Y N 2.036 122.208 120.300 -0.212 0.000 2.263 164 Y HA -0.178 4.371 4.550 -0.002 0.000 0.292 164 Y C 2.314 178.339 175.900 0.208 0.000 1.130 164 Y CA 1.465 59.531 58.100 -0.057 0.000 1.179 164 Y CB -0.056 38.252 38.460 -0.253 0.000 0.998 164 Y HN -0.130 nan 8.280 nan 0.000 0.532 165 K N 0.198 120.669 120.400 0.118 0.000 2.032 165 K HA -0.220 4.099 4.320 -0.002 0.000 0.209 165 K C 1.748 178.479 176.600 0.219 0.000 1.048 165 K CA 1.995 58.400 56.287 0.196 0.000 0.927 165 K CB -0.133 32.344 32.500 -0.040 0.000 0.712 165 K HN 0.290 nan 8.250 nan 0.000 0.441 166 E N 0.016 120.246 120.200 0.051 0.000 2.106 166 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 166 E C 1.898 178.429 176.600 -0.114 0.000 0.984 166 E CA 0.996 57.370 56.400 -0.043 0.000 0.806 166 E CB -0.561 29.109 29.700 -0.049 0.000 0.750 166 E HN 0.470 nan 8.360 nan 0.000 0.458 167 Y N 0.826 121.060 120.300 -0.110 0.000 2.097 167 Y HA -0.324 4.225 4.550 -0.002 0.000 0.282 167 Y C 2.336 178.113 175.900 -0.204 0.000 1.152 167 Y CA 1.788 59.836 58.100 -0.087 0.000 1.136 167 Y CB -0.898 37.516 38.460 -0.078 0.000 0.975 167 Y HN 0.062 nan 8.280 nan 0.000 0.498 168 Y N 0.446 120.375 120.300 -0.619 0.000 2.165 168 Y HA -0.246 4.303 4.550 -0.002 0.000 0.286 168 Y C 2.552 178.042 175.900 -0.684 0.000 1.155 168 Y CA 2.032 59.624 58.100 -0.847 0.000 1.164 168 Y CB -0.756 37.032 38.460 -1.119 0.000 0.978 168 Y HN 0.230 nan 8.280 nan 0.000 0.513 169 A N -0.460 122.221 122.820 -0.232 0.000 1.933 169 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 169 A C 1.973 179.347 177.584 -0.351 0.000 1.175 169 A CA 1.904 53.816 52.037 -0.208 0.000 0.628 169 A CB -0.999 17.993 19.000 -0.013 0.000 0.814 169 A HN 0.630 nan 8.150 nan 0.000 0.444 170 H N -0.242 118.590 119.070 -0.397 0.000 2.321 170 H HA -0.107 4.448 4.556 -0.002 0.000 0.300 170 H C 2.251 177.291 175.328 -0.480 0.000 1.087 170 H CA 1.847 57.525 56.048 -0.617 0.000 1.319 170 H CB -0.372 28.594 29.762 -1.326 0.000 1.379 170 H HN 0.658 nan 8.280 nan 0.000 0.501 171 Q N -0.218 119.360 119.800 -0.371 0.000 2.084 171 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 171 Q C 2.449 178.278 176.000 -0.284 0.000 0.978 171 Q CA 0.691 56.383 55.803 -0.185 0.000 0.844 171 Q CB -0.147 28.419 28.738 -0.286 0.000 0.898 171 Q HN 0.172 nan 8.270 nan 0.000 0.426 172 L N 0.640 121.588 121.223 -0.458 0.000 2.042 172 L HA -0.100 4.239 4.340 -0.002 0.000 0.210 172 L C 2.182 178.927 176.870 -0.208 0.000 1.076 172 L CA 2.223 56.839 54.840 -0.374 0.000 0.749 172 L CB -1.120 40.724 42.059 -0.358 0.000 0.893 172 L HN 0.201 nan 8.230 nan 0.000 0.432 173 G N -1.407 107.300 108.800 -0.157 0.000 2.442 173 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.219 173 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.219 173 G C 1.432 176.327 174.900 -0.009 0.000 1.141 173 G CA 0.814 45.873 45.100 -0.068 0.000 0.763 173 G HN 0.527 nan 8.290 nan 0.000 0.554 174 E N 0.023 120.241 120.200 0.030 0.000 2.051 174 E HA -0.041 4.308 4.350 -0.002 0.000 0.192 174 E C 2.537 179.165 176.600 0.047 0.000 0.991 174 E CA 0.688 57.161 56.400 0.122 0.000 0.799 174 E CB -0.217 29.667 29.700 0.307 0.000 0.748 174 E HN 0.379 nan 8.360 nan 0.000 0.449 175 L N 0.153 121.257 121.223 -0.199 0.000 2.217 175 L HA -0.065 4.274 4.340 -0.002 0.000 0.211 175 L C 2.168 178.976 176.870 -0.104 0.000 1.107 175 L CA 0.380 55.019 54.840 -0.335 0.000 0.783 175 L CB -0.047 41.636 42.059 -0.626 0.000 0.919 175 L HN 0.204 nan 8.230 nan 0.000 0.442 176 M N -1.761 117.789 119.600 -0.083 0.000 2.502 176 M HA 0.054 4.533 4.480 -0.002 0.000 0.243 176 M C 1.817 178.102 176.300 -0.024 0.000 1.130 176 M CA 0.776 56.043 55.300 -0.055 0.000 1.055 176 M CB -0.092 32.463 32.600 -0.074 0.000 1.457 176 M HN 0.040 nan 8.290 nan 0.000 0.488 177 S N -0.141 115.565 115.700 0.009 0.000 2.641 177 S HA 0.081 4.550 4.470 -0.002 0.000 0.239 177 S C 0.904 175.508 174.600 0.006 0.000 1.081 177 S CA 0.235 58.438 58.200 0.006 0.000 0.904 177 S CB 0.592 63.799 63.200 0.012 0.000 0.803 177 S HN 0.356 nan 8.310 nan 0.000 0.510 178 D N -0.237 120.187 120.400 0.040 0.000 2.433 178 D HA 0.218 4.856 4.640 -0.002 0.000 0.211 178 D C -0.530 175.560 176.300 -0.350 0.000 1.114 178 D CA 0.221 54.145 54.000 -0.126 0.000 0.837 178 D CB 0.362 41.062 40.800 -0.167 0.000 0.984 178 D HN 0.362 nan 8.370 nan 0.000 0.505 179 Y N 0.462 120.741 120.300 -0.035 0.000 2.716 179 Y HA 0.401 4.950 4.550 -0.002 0.000 0.260 179 Y C 1.374 177.270 175.900 -0.008 0.000 1.141 179 Y CA -0.230 57.859 58.100 -0.019 0.000 1.168 179 Y CB 0.956 39.391 38.460 -0.041 0.000 1.189 179 Y HN -0.029 nan 8.280 nan 0.000 0.549 180 G N 1.076 109.906 108.800 0.051 0.000 2.632 180 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.224 180 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.224 180 G C -0.551 174.358 174.900 0.014 0.000 1.341 180 G CA -0.684 44.434 45.100 0.030 0.000 0.880 180 G HN 0.238 nan 8.290 nan 0.000 0.566 181 K N -0.020 120.378 120.400 -0.004 0.000 2.322 181 K HA 0.491 4.810 4.320 -0.002 0.000 0.283 181 K C 0.076 176.621 176.600 -0.091 0.000 1.042 181 K CA -0.559 55.655 56.287 -0.122 0.000 0.958 181 K CB 0.173 32.551 32.500 -0.203 0.000 0.984 181 K HN 0.372 nan 8.250 nan 0.000 0.473 182 I N 5.486 125.955 120.570 -0.168 0.000 2.389 182 I HA 0.125 4.294 4.170 -0.002 0.000 0.288 182 I C -0.266 175.795 176.117 -0.094 0.000 0.999 182 I CA -0.521 60.764 61.300 -0.024 0.000 1.129 182 I CB 1.099 39.100 38.000 0.002 0.000 1.288 182 I HN 0.892 nan 8.210 nan 0.000 0.444 183 W N 3.594 124.939 121.300 0.075 0.000 3.058 183 W HA 0.262 4.921 4.660 -0.002 0.000 0.306 183 W C 0.712 177.291 176.519 0.099 0.000 1.188 183 W CA -0.072 57.322 57.345 0.083 0.000 1.651 183 W CB 0.839 30.356 29.460 0.095 0.000 1.051 183 W HN 0.446 nan 8.180 nan 0.000 0.592 184 E N -0.400 119.982 120.200 0.303 0.000 2.335 184 E HA 0.351 4.699 4.350 -0.002 0.000 0.280 184 E C -1.091 175.603 176.600 0.157 0.000 0.918 184 E CA -0.266 56.267 56.400 0.223 0.000 0.765 184 E CB 1.609 31.482 29.700 0.288 0.000 1.218 184 E HN -0.359 nan 8.360 nan 0.000 0.425 185 T N 3.108 117.694 114.554 0.054 0.000 2.792 185 T HA 0.374 4.723 4.350 -0.002 0.000 0.280 185 T C -1.566 173.107 174.700 -0.044 0.000 0.990 185 T CA -0.369 61.714 62.100 -0.029 0.000 0.960 185 T CB 0.465 69.208 68.868 -0.209 0.000 0.939 185 T HN 0.350 nan 8.240 nan 0.000 0.439 186 W N 3.619 124.848 121.300 -0.118 0.000 2.417 186 W HA 0.571 5.230 4.660 -0.002 0.000 0.315 186 W C -1.501 175.032 176.519 0.024 0.000 1.045 186 W CA -0.751 56.583 57.345 -0.018 0.000 1.221 186 W CB 1.106 30.588 29.460 0.036 0.000 1.309 186 W HN 0.557 nan 8.180 nan 0.000 0.453 187 W N 6.026 127.417 121.300 0.153 0.000 2.322 187 W HA 0.157 4.816 4.660 -0.002 0.000 0.321 187 W C 0.063 176.612 176.519 0.049 0.000 0.991 187 W CA -1.506 55.916 57.345 0.129 0.000 1.448 187 W CB 0.377 29.972 29.460 0.225 0.000 1.239 187 W HN 0.191 nan 8.180 nan 0.000 0.399 188 D N 0.713 121.271 120.400 0.262 0.000 2.424 188 D HA 0.094 4.733 4.640 -0.002 0.000 0.244 188 D C 1.371 177.782 176.300 0.185 0.000 1.134 188 D CA 0.580 54.724 54.000 0.240 0.000 0.881 188 D CB 1.663 42.644 40.800 0.301 0.000 1.191 188 D HN 0.544 nan 8.370 nan 0.000 0.445 189 G N 2.472 111.326 108.800 0.090 0.000 2.623 189 G HA2 0.132 4.091 3.960 -0.002 0.000 0.214 189 G HA3 0.132 4.091 3.960 -0.002 0.000 0.214 189 G C 0.619 175.555 174.900 0.061 0.000 1.138 189 G CA 0.455 45.596 45.100 0.069 0.000 0.794 189 G HN 0.683 nan 8.290 nan 0.000 0.535 190 A N 0.269 123.121 122.820 0.054 0.000 2.545 190 A HA 0.462 4.781 4.320 -0.002 0.000 0.253 190 A C 1.776 179.372 177.584 0.019 0.000 1.074 190 A CA 0.825 52.888 52.037 0.043 0.000 0.760 190 A CB -0.514 18.530 19.000 0.072 0.000 1.005 190 A HN 1.614 nan 8.150 nan 0.000 0.506 191 G N 1.185 109.933 108.800 -0.086 0.000 2.180 191 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.263 191 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.263 191 G C 0.822 175.553 174.900 -0.280 0.000 0.989 191 G CA 0.802 45.700 45.100 -0.338 0.000 0.692 191 G HN 2.142 nan 8.290 nan 0.000 0.526 192 A N -0.125 122.683 122.820 -0.020 0.000 2.370 192 A HA 0.395 4.714 4.320 -0.002 0.000 0.238 192 A C 1.666 179.313 177.584 0.105 0.000 1.289 192 A CA 1.022 53.123 52.037 0.107 0.000 0.885 192 A CB -0.069 19.064 19.000 0.221 0.000 0.961 192 A HN 0.480 nan 8.150 nan 0.000 0.499 193 D N 0.454 120.875 120.400 0.036 0.000 2.264 193 D HA -0.147 4.492 4.640 -0.002 0.000 0.208 193 D C 1.096 177.432 176.300 0.061 0.000 0.966 193 D CA 1.060 55.089 54.000 0.048 0.000 0.864 193 D CB 0.056 40.863 40.800 0.012 0.000 0.933 193 D HN 0.680 nan 8.370 nan 0.000 0.499 194 E N 0.480 120.719 120.200 0.065 0.000 2.358 194 E HA 0.042 4.391 4.350 -0.002 0.000 0.195 194 E C 0.570 177.214 176.600 0.072 0.000 1.010 194 E CA 0.063 56.510 56.400 0.079 0.000 0.856 194 E CB 0.262 30.037 29.700 0.124 0.000 0.795 194 E HN 0.264 nan 8.360 nan 0.000 0.504 195 L N 2.586 123.854 121.223 0.075 0.000 2.313 195 L HA 0.124 4.463 4.340 -0.002 0.000 0.282 195 L C 0.746 177.649 176.870 0.055 0.000 1.092 195 L CA -0.473 54.355 54.840 -0.020 0.000 0.831 195 L CB 0.434 42.409 42.059 -0.139 0.000 1.159 195 L HN 0.041 nan 8.230 nan 0.000 0.442 196 T N -1.675 112.855 114.554 -0.041 0.000 2.881 196 T HA 0.191 4.540 4.350 -0.002 0.000 0.278 196 T C 1.165 175.906 174.700 0.069 0.000 0.982 196 T CA -0.628 61.486 62.100 0.025 0.000 0.989 196 T CB 1.504 70.357 68.868 -0.025 0.000 1.058 196 T HN 0.537 nan 8.240 nan 0.000 0.529 197 T N 2.085 116.691 114.554 0.088 0.000 2.746 197 T HA -0.002 4.347 4.350 -0.002 0.000 0.267 197 T C -0.890 173.869 174.700 0.097 0.000 1.039 197 T CA 1.487 63.653 62.100 0.110 0.000 1.142 197 T CB -1.357 67.504 68.868 -0.012 0.000 0.866 197 T HN 0.557 nan 8.240 nan 0.000 0.444 198 P HA 0.030 nan 4.420 nan 0.000 0.220 198 P C 1.582 178.761 177.300 -0.203 0.000 1.148 198 P CA 0.401 63.468 63.100 -0.054 0.000 0.803 198 P CB -0.165 31.495 31.700 -0.066 0.000 0.782 199 V N -1.297 118.410 119.914 -0.344 0.000 2.261 199 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 199 V C 2.074 177.465 176.094 -1.171 0.000 1.047 199 V CA 1.892 63.739 62.300 -0.754 0.000 1.015 199 V CB -1.485 29.807 31.823 -0.884 0.000 0.642 199 V HN 0.060 nan 8.190 nan 0.000 0.446 200 Y N 0.114 119.890 120.300 -0.872 0.000 2.274 200 Y HA -0.204 4.345 4.550 -0.002 0.000 0.290 200 Y C 2.661 178.206 175.900 -0.592 0.000 1.145 200 Y CA 1.870 59.510 58.100 -0.766 0.000 1.203 200 Y CB -0.415 37.829 38.460 -0.359 0.000 0.984 200 Y HN 0.106 nan 8.280 nan 0.000 0.533 201 R N -0.594 119.691 120.500 -0.358 0.000 2.070 201 R HA -0.248 4.090 4.340 -0.002 0.000 0.233 201 R C 2.129 178.320 176.300 -0.182 0.000 1.137 201 R CA 1.969 57.780 56.100 -0.482 0.000 0.945 201 R CB -0.554 29.701 30.300 -0.075 0.000 0.845 201 R HN 0.370 nan 8.270 nan 0.000 0.430 202 H N -0.412 118.504 119.070 -0.257 0.000 2.321 202 H HA -0.213 4.342 4.556 -0.002 0.000 0.295 202 H C 1.548 176.906 175.328 0.050 0.000 1.102 202 H CA 2.571 58.532 56.048 -0.145 0.000 1.266 202 H CB -0.250 29.373 29.762 -0.232 0.000 1.363 202 H HN 0.328 nan 8.280 nan 0.000 0.492 203 W N -0.294 120.952 121.300 -0.091 0.000 2.381 203 W HA -0.142 4.517 4.660 -0.002 0.000 0.301 203 W C 2.433 179.044 176.519 0.153 0.000 1.205 203 W CA 0.952 58.298 57.345 0.002 0.000 1.285 203 W CB -1.750 27.722 29.460 0.021 0.000 1.133 203 W HN 0.299 nan 8.180 nan 0.000 0.521 204 Y N 1.910 122.347 120.300 0.228 0.000 2.165 204 Y HA -0.254 4.295 4.550 -0.002 0.000 0.286 204 Y C 2.235 178.124 175.900 -0.018 0.000 1.155 204 Y CA 2.334 60.486 58.100 0.087 0.000 1.164 204 Y CB -0.507 37.704 38.460 -0.415 0.000 0.978 204 Y HN -0.117 nan 8.280 nan 0.000 0.513 205 K N 0.040 120.330 120.400 -0.185 0.000 2.097 205 K HA -0.148 4.170 4.320 -0.002 0.000 0.206 205 K C 2.001 178.470 176.600 -0.218 0.000 1.049 205 K CA 1.859 57.988 56.287 -0.263 0.000 0.933 205 K CB -0.269 32.171 32.500 -0.100 0.000 0.717 205 K HN 0.394 nan 8.250 nan 0.000 0.442 206 I N 0.385 120.872 120.570 -0.138 0.000 2.163 206 I HA -0.277 3.892 4.170 -0.002 0.000 0.240 206 I C 2.213 178.264 176.117 -0.110 0.000 1.081 206 I CA 1.008 62.241 61.300 -0.112 0.000 1.353 206 I CB -0.328 37.620 38.000 -0.088 0.000 1.054 206 I HN -0.104 nan 8.210 nan 0.000 0.407 207 V N 0.713 120.582 119.914 -0.076 0.000 2.282 207 V HA -0.335 3.783 4.120 -0.002 0.000 0.249 207 V C 2.640 178.631 176.094 -0.171 0.000 1.057 207 V CA 2.149 64.392 62.300 -0.095 0.000 1.032 207 V CB -0.753 31.045 31.823 -0.042 0.000 0.645 207 V HN 0.352 nan 8.190 nan 0.000 0.447 208 R N 0.049 120.373 120.500 -0.294 0.000 2.075 208 R HA -0.145 4.194 4.340 -0.002 0.000 0.232 208 R C 2.347 178.524 176.300 -0.206 0.000 1.126 208 R CA 1.871 57.781 56.100 -0.316 0.000 0.963 208 R CB -0.426 29.514 30.300 -0.600 0.000 0.858 208 R HN 0.720 nan 8.270 nan 0.000 0.435 209 E N 0.177 120.263 120.200 -0.190 0.000 2.047 209 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 209 E C 1.291 177.827 176.600 -0.105 0.000 0.987 209 E CA 1.235 57.558 56.400 -0.128 0.000 0.799 209 E CB 0.115 29.749 29.700 -0.110 0.000 0.752 209 E HN 0.242 nan 8.360 nan 0.000 0.449 210 K N -0.757 119.579 120.400 -0.107 0.000 2.243 210 K HA 0.045 4.363 4.320 -0.002 0.000 0.201 210 K C 0.397 176.934 176.600 -0.104 0.000 1.051 210 K CA 0.451 56.684 56.287 -0.091 0.000 0.970 210 K CB 0.479 32.932 32.500 -0.078 0.000 0.755 210 K HN 0.048 nan 8.250 nan 0.000 0.465 211 Q N 0.207 119.933 119.800 -0.123 0.000 3.122 211 Q HA 0.161 4.500 4.340 -0.002 0.000 0.282 211 Q C -2.330 173.577 176.000 -0.154 0.000 0.947 211 Q CA -1.499 54.214 55.803 -0.150 0.000 0.812 211 Q CB 1.450 30.105 28.738 -0.140 0.000 1.333 211 Q HN 0.045 nan 8.270 nan 0.000 0.430 212 P HA -0.069 nan 4.420 nan 0.000 0.226 212 P C 0.233 177.468 177.300 -0.107 0.000 1.153 212 P CA 0.914 63.944 63.100 -0.115 0.000 0.777 212 P CB 0.549 32.194 31.700 -0.093 0.000 0.794 213 D N -1.595 118.702 120.400 -0.173 0.000 2.340 213 D HA 0.015 4.654 4.640 -0.002 0.000 0.217 213 D C 0.093 176.344 176.300 -0.083 0.000 1.081 213 D CA -0.047 53.861 54.000 -0.153 0.000 0.842 213 D CB -0.643 39.945 40.800 -0.354 0.000 0.934 213 D HN 0.085 nan 8.370 nan 0.000 0.511 214 C N 1.670 120.912 119.300 -0.096 0.000 2.566 214 C HA 0.277 4.736 4.460 -0.002 0.000 0.393 214 C C 0.498 175.494 174.990 0.010 0.000 1.309 214 C CA -0.563 58.437 59.018 -0.030 0.000 1.801 214 C CB -0.740 26.959 27.740 -0.069 0.000 2.493 214 C HN -0.076 nan 8.230 nan 0.000 0.575 215 V N 8.683 128.639 119.914 0.070 0.000 2.530 215 V HA 0.260 4.379 4.120 -0.002 0.000 0.282 215 V C 0.436 176.503 176.094 -0.045 0.000 1.048 215 V CA 0.164 62.475 62.300 0.017 0.000 0.997 215 V CB 1.060 32.916 31.823 0.056 0.000 0.987 215 V HN 0.694 nan 8.190 nan 0.000 0.477 216 I N 5.613 126.110 120.570 -0.121 0.000 2.312 216 I HA 0.290 4.459 4.170 -0.002 0.000 0.290 216 I C -0.326 175.655 176.117 -0.227 0.000 1.008 216 I CA -0.272 60.888 61.300 -0.234 0.000 1.226 216 I CB 0.930 38.755 38.000 -0.292 0.000 1.371 216 I HN 0.548 nan 8.210 nan 0.000 0.468 217 F N 6.558 126.277 119.950 -0.384 0.000 2.413 217 F HA 0.602 5.128 4.527 -0.002 0.000 0.359 217 F C 0.572 176.119 175.800 -0.422 0.000 1.122 217 F CA -0.195 57.515 58.000 -0.483 0.000 1.160 217 F CB 0.512 38.986 39.000 -0.876 0.000 1.146 217 F HN 0.385 nan 8.300 nan 0.000 0.514 218 G N 3.671 112.080 108.800 -0.652 0.000 2.495 218 G HA2 0.579 4.538 3.960 -0.002 0.000 0.318 218 G HA3 0.579 4.538 3.960 -0.002 0.000 0.318 218 G C -1.257 173.363 174.900 -0.466 0.000 1.257 218 G CA -0.644 44.270 45.100 -0.311 0.000 0.962 218 G HN 0.736 nan 8.290 nan 0.000 0.483 219 T N -1.181 113.218 114.554 -0.259 0.000 2.906 219 T HA 0.688 5.037 4.350 -0.002 0.000 0.295 219 T C 0.488 175.097 174.700 -0.152 0.000 1.075 219 T CA -0.557 61.422 62.100 -0.201 0.000 1.005 219 T CB 2.418 71.212 68.868 -0.125 0.000 1.136 219 T HN 0.789 nan 8.240 nan 0.000 0.498 220 K N 0.325 120.683 120.400 -0.071 0.000 1.699 220 K HA -0.268 4.051 4.320 -0.002 0.000 0.127 220 K C 1.014 177.604 176.600 -0.017 0.000 1.157 220 K CA 1.643 57.912 56.287 -0.030 0.000 0.341 220 K CB -1.249 31.258 32.500 0.012 0.000 0.645 220 K HN 0.715 nan 8.250 nan 0.000 0.848 221 N N 0.880 119.542 118.700 -0.062 0.000 2.571 221 N HA -0.044 4.695 4.740 -0.002 0.000 0.189 221 N C 1.118 176.437 175.510 -0.319 0.000 1.154 221 N CA 1.272 54.323 53.050 0.002 0.000 0.907 221 N CB -0.097 38.471 38.487 0.135 0.000 0.977 221 N HN 0.473 nan 8.380 nan 0.000 0.449 222 S N -0.204 115.074 115.700 -0.705 0.000 2.593 222 S HA -0.058 4.411 4.470 -0.002 0.000 0.217 222 S C 1.768 176.150 174.600 -0.365 0.000 0.966 222 S CA -0.482 57.375 58.200 -0.571 0.000 0.914 222 S CB -0.713 62.154 63.200 -0.555 0.000 0.776 222 S HN 0.499 nan 8.310 nan 0.000 0.523 223 Y N 2.160 122.255 120.300 -0.342 0.000 2.228 223 Y HA 0.031 4.580 4.550 -0.002 0.000 0.285 223 Y C -1.105 174.551 175.900 -0.406 0.000 1.178 223 Y CA 1.086 58.992 58.100 -0.324 0.000 1.202 223 Y CB -2.508 35.785 38.460 -0.278 0.000 0.974 223 Y HN 0.290 nan 8.280 nan 0.000 0.527 224 P HA 0.007 nan 4.420 nan 0.000 0.241 224 P C 0.299 177.020 177.300 -0.965 0.000 1.191 224 P CA 0.951 63.393 63.100 -1.096 0.000 0.771 224 P CB -0.221 30.566 31.700 -1.521 0.000 0.929 225 F N -0.587 119.124 119.950 -0.399 0.000 2.704 225 F HA 0.398 4.924 4.527 -0.002 0.000 0.304 225 F C 1.386 177.068 175.800 -0.197 0.000 1.094 225 F CA -1.025 56.718 58.000 -0.428 0.000 1.275 225 F CB -0.935 37.814 39.000 -0.418 0.000 1.073 225 F HN -0.222 nan 8.300 nan 0.000 0.586 226 A N 0.767 123.542 122.820 -0.075 0.000 2.477 226 A HA 0.174 4.493 4.320 -0.002 0.000 0.246 226 A C 0.995 178.497 177.584 -0.136 0.000 1.078 226 A CA -0.075 51.884 52.037 -0.130 0.000 0.770 226 A CB 0.135 19.008 19.000 -0.212 0.000 1.011 226 A HN 0.229 nan 8.150 nan 0.000 0.494 227 D N 0.150 120.447 120.400 -0.171 0.000 2.262 227 D HA 0.096 4.734 4.640 -0.002 0.000 0.212 227 D C 0.779 176.875 176.300 -0.340 0.000 0.964 227 D CA 1.774 55.658 54.000 -0.195 0.000 0.875 227 D CB 0.298 40.990 40.800 -0.181 0.000 0.996 227 D HN 0.537 nan 8.370 nan 0.000 0.497 228 V N -0.883 118.774 119.914 -0.429 0.000 2.962 228 V HA 0.684 4.802 4.120 -0.002 0.000 0.313 228 V C -0.671 175.149 176.094 -0.456 0.000 1.099 228 V CA -1.177 60.807 62.300 -0.528 0.000 0.971 228 V CB 2.823 34.132 31.823 -0.856 0.000 1.028 228 V HN 0.038 nan 8.190 nan 0.000 0.430 229 R N 1.700 121.995 120.500 -0.341 0.000 2.873 229 R HA 0.627 4.966 4.340 -0.002 0.000 0.264 229 R C -1.003 175.229 176.300 -0.112 0.000 1.026 229 R CA -0.651 55.233 56.100 -0.359 0.000 1.002 229 R CB 1.352 31.540 30.300 -0.186 0.000 1.174 229 R HN 0.800 nan 8.270 nan 0.000 0.488 230 W N 2.505 123.595 121.300 -0.350 0.000 2.126 230 W HA 0.171 4.830 4.660 -0.002 0.000 0.346 230 W C 0.129 176.698 176.519 0.082 0.000 1.279 230 W CA -0.889 56.525 57.345 0.114 0.000 1.259 230 W CB 0.963 30.532 29.460 0.180 0.000 1.133 230 W HN 0.752 nan 8.180 nan 0.000 0.592 231 M N 3.090 122.439 119.600 -0.417 0.000 2.502 231 M HA 0.456 4.934 4.480 -0.002 0.000 0.351 231 M C 0.993 176.783 176.300 -0.851 0.000 1.118 231 M CA -0.061 54.956 55.300 -0.473 0.000 0.952 231 M CB 0.145 32.625 32.600 -0.199 0.000 1.424 231 M HN 0.708 nan 8.290 nan 0.000 0.529 232 G N 1.190 108.993 108.800 -1.662 0.000 2.205 232 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.261 232 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.261 232 G C -0.096 174.359 174.900 -0.742 0.000 0.980 232 G CA 0.369 44.608 45.100 -1.435 0.000 0.632 232 G HN 0.845 nan 8.290 nan 0.000 0.533 233 N N -1.495 116.941 118.700 -0.441 0.000 2.647 233 N HA 0.611 5.349 4.740 -0.002 0.000 0.266 233 N C -0.258 175.522 175.510 0.449 0.000 1.373 233 N CA -0.748 52.415 53.050 0.190 0.000 0.807 233 N CB 0.805 39.422 38.487 0.216 0.000 1.513 233 N HN 0.043 nan 8.380 nan 0.000 0.505 234 E N -0.815 119.677 120.200 0.487 0.000 2.736 234 E HA 0.337 4.686 4.350 -0.002 0.000 0.208 234 E C -0.144 176.623 176.600 0.279 0.000 0.996 234 E CA -0.322 56.389 56.400 0.519 0.000 1.104 234 E CB 0.528 30.619 29.700 0.652 0.000 1.111 234 E HN 0.634 nan 8.360 nan 0.000 0.455 235 A N 0.187 123.129 122.820 0.203 0.000 2.303 235 A HA 0.401 4.719 4.320 -0.002 0.000 0.217 235 A C 1.579 179.204 177.584 0.068 0.000 1.205 235 A CA 0.493 52.592 52.037 0.104 0.000 0.875 235 A CB 0.096 19.148 19.000 0.087 0.000 0.910 235 A HN 0.328 nan 8.150 nan 0.000 0.501 236 G N -0.389 108.471 108.800 0.100 0.000 2.132 236 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.228 236 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.228 236 G C -0.136 174.773 174.900 0.016 0.000 1.000 236 G CA 0.374 45.511 45.100 0.063 0.000 0.693 236 G HN 0.705 nan 8.290 nan 0.000 0.515 237 E N 0.362 120.578 120.200 0.027 0.000 2.183 237 E HA 0.680 5.029 4.350 -0.002 0.000 0.250 237 E C 0.745 177.334 176.600 -0.019 0.000 0.901 237 E CA -0.041 56.355 56.400 -0.007 0.000 0.741 237 E CB 0.381 30.090 29.700 0.015 0.000 1.182 237 E HN 0.765 nan 8.360 nan 0.000 0.425 238 A N 2.962 125.751 122.820 -0.052 0.000 2.346 238 A HA 0.594 4.912 4.320 -0.002 0.000 0.252 238 A C 0.765 178.319 177.584 -0.051 0.000 1.089 238 A CA 0.181 52.179 52.037 -0.065 0.000 0.797 238 A CB 0.510 19.472 19.000 -0.064 0.000 1.047 238 A HN 0.692 nan 8.150 nan 0.000 0.494 239 G N -0.688 108.086 108.800 -0.045 0.000 2.634 239 G HA2 0.428 4.387 3.960 -0.002 0.000 0.255 239 G HA3 0.428 4.387 3.960 -0.002 0.000 0.255 239 G C -0.772 174.185 174.900 0.096 0.000 1.205 239 G CA 0.085 45.184 45.100 -0.002 0.000 0.884 239 G HN 0.697 nan 8.290 nan 0.000 0.549 240 D N 0.436 120.899 120.400 0.105 0.000 2.440 240 D HA 0.377 5.016 4.640 -0.002 0.000 0.252 240 D C -1.936 174.359 176.300 -0.007 0.000 1.180 240 D CA -1.403 52.706 54.000 0.181 0.000 0.894 240 D CB 1.650 42.595 40.800 0.242 0.000 1.111 240 D HN 0.165 nan 8.370 nan 0.000 0.544 241 P HA 0.266 nan 4.420 nan 0.000 0.276 241 P C -0.627 176.535 177.300 -0.230 0.000 1.261 241 P CA -0.577 62.296 63.100 -0.379 0.000 0.800 241 P CB 1.257 32.426 31.700 -0.884 0.000 1.066 242 C N 1.998 121.185 119.300 -0.188 0.000 2.455 242 C HA 0.513 4.972 4.460 -0.002 0.000 0.321 242 C C -0.737 174.153 174.990 -0.167 0.000 1.102 242 C CA -0.653 58.310 59.018 -0.092 0.000 1.413 242 C CB -1.555 26.249 27.740 0.108 0.000 1.952 242 C HN 0.551 nan 8.230 nan 0.000 0.428 243 W N 3.976 125.304 121.300 0.047 0.000 2.303 243 W HA 0.519 5.178 4.660 -0.002 0.000 0.334 243 W C 1.053 177.632 176.519 0.100 0.000 1.197 243 W CA -0.314 57.009 57.345 -0.037 0.000 1.262 243 W CB 0.817 30.147 29.460 -0.216 0.000 1.153 243 W HN 0.783 nan 8.180 nan 0.000 0.596 244 A N 0.851 123.969 122.820 0.498 0.000 2.067 244 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 244 A C 1.082 178.517 177.584 -0.249 0.000 1.156 244 A CA 1.134 53.195 52.037 0.040 0.000 0.683 244 A CB -1.130 17.715 19.000 -0.258 0.000 0.808 244 A HN 0.558 nan 8.150 nan 0.000 0.455 245 T N -3.016 111.496 114.554 -0.070 0.000 2.922 245 T HA 0.562 4.910 4.350 -0.002 0.000 0.285 245 T C -0.228 174.471 174.700 -0.002 0.000 1.005 245 T CA 0.085 62.148 62.100 -0.061 0.000 1.061 245 T CB 1.695 70.571 68.868 0.013 0.000 1.007 245 T HN 0.179 nan 8.240 nan 0.000 0.502 246 T N 0.019 114.552 114.554 -0.035 0.000 2.718 246 T HA 0.332 4.681 4.350 -0.002 0.000 0.306 246 T C -1.919 172.739 174.700 -0.071 0.000 1.485 246 T CA -0.725 61.350 62.100 -0.042 0.000 0.997 246 T CB 1.541 70.384 68.868 -0.042 0.000 1.504 246 T HN 0.680 nan 8.240 nan 0.000 0.497 247 D N 1.449 121.790 120.400 -0.098 0.000 2.304 247 D HA 0.289 4.928 4.640 -0.002 0.000 0.250 247 D C 1.345 177.530 176.300 -0.192 0.000 1.107 247 D CA 0.187 54.106 54.000 -0.134 0.000 0.885 247 D CB 1.713 42.423 40.800 -0.150 0.000 1.192 247 D HN 0.523 nan 8.370 nan 0.000 0.436 248 S N 1.009 116.606 115.700 -0.171 0.000 2.474 248 S HA -0.133 4.336 4.470 -0.002 0.000 0.235 248 S C 1.813 176.174 174.600 -0.398 0.000 0.997 248 S CA 0.327 58.419 58.200 -0.181 0.000 0.949 248 S CB -0.146 63.040 63.200 -0.024 0.000 0.766 248 S HN 0.332 nan 8.310 nan 0.000 0.517 249 V N 1.575 121.212 119.914 -0.461 0.000 2.759 249 V HA 0.025 4.144 4.120 -0.002 0.000 0.256 249 V C 2.695 178.334 176.094 -0.758 0.000 1.080 249 V CA 1.450 63.382 62.300 -0.613 0.000 1.101 249 V CB -1.014 30.519 31.823 -0.484 0.000 0.698 249 V HN 0.648 nan 8.190 nan 0.000 0.477 250 A N -0.087 122.303 122.820 -0.717 0.000 1.930 250 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 250 A C 2.077 179.472 177.584 -0.315 0.000 1.175 250 A CA 1.927 53.559 52.037 -0.675 0.000 0.627 250 A CB -0.477 18.316 19.000 -0.345 0.000 0.815 250 A HN 0.566 nan 8.150 nan 0.000 0.443 251 I N -1.158 119.256 120.570 -0.260 0.000 2.252 251 I HA -0.225 3.943 4.170 -0.002 0.000 0.245 251 I C 2.713 178.746 176.117 -0.140 0.000 1.102 251 I CA 1.487 62.699 61.300 -0.146 0.000 1.385 251 I CB -0.313 37.615 38.000 -0.120 0.000 1.064 251 I HN 0.348 nan 8.210 nan 0.000 0.414 252 R N 0.994 121.320 120.500 -0.290 0.000 2.080 252 R HA -0.174 4.165 4.340 -0.002 0.000 0.236 252 R C 0.431 176.650 176.300 -0.135 0.000 1.137 252 R CA 1.807 57.734 56.100 -0.289 0.000 0.943 252 R CB -0.059 29.840 30.300 -0.670 0.000 0.846 252 R HN 0.246 nan 8.270 nan 0.000 0.431 253 D N 0.624 120.938 120.400 -0.142 0.000 2.889 253 D HA 0.019 4.658 4.640 -0.002 0.000 0.243 253 D C 0.597 177.004 176.300 0.179 0.000 1.270 253 D CA 0.004 54.033 54.000 0.050 0.000 0.838 253 D CB 0.455 41.354 40.800 0.165 0.000 1.040 253 D HN 0.321 nan 8.370 nan 0.000 0.480 254 E N 1.385 121.657 120.200 0.121 0.000 2.239 254 E HA -0.369 3.980 4.350 -0.002 0.000 0.240 254 E C 1.674 178.433 176.600 0.265 0.000 1.079 254 E CA 2.120 58.645 56.400 0.209 0.000 0.991 254 E CB 0.077 29.919 29.700 0.236 0.000 0.863 254 E HN 0.337 nan 8.360 nan 0.000 0.491 255 A N -0.196 122.762 122.820 0.230 0.000 2.125 255 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 255 A C 1.732 179.413 177.584 0.161 0.000 1.156 255 A CA 1.151 53.313 52.037 0.208 0.000 0.671 255 A CB -0.004 19.092 19.000 0.159 0.000 0.794 255 A HN 0.268 nan 8.150 nan 0.000 0.459 256 Q N -2.016 117.884 119.800 0.167 0.000 2.247 256 Q HA 0.186 4.525 4.340 -0.002 0.000 0.211 256 Q C -0.875 175.052 176.000 -0.122 0.000 0.861 256 Q CA 0.285 56.105 55.803 0.028 0.000 0.949 256 Q CB 0.301 29.034 28.738 -0.007 0.000 1.115 256 Q HN 0.827 nan 8.270 nan 0.000 0.507 257 Y N -0.642 119.696 120.300 0.062 0.000 2.501 257 Y HA 0.099 4.647 4.550 -0.002 0.000 0.331 257 Y C 0.749 176.677 175.900 0.047 0.000 0.950 257 Y CA -0.720 57.405 58.100 0.041 0.000 1.120 257 Y CB 0.150 38.608 38.460 -0.004 0.000 1.154 257 Y HN 0.010 nan 8.280 nan 0.000 0.630 258 Y N 1.461 121.801 120.300 0.066 0.000 2.081 258 Y HA -0.324 4.225 4.550 -0.002 0.000 0.280 258 Y C 2.375 178.278 175.900 0.006 0.000 1.163 258 Y CA 2.332 60.435 58.100 0.005 0.000 1.135 258 Y CB 0.169 38.618 38.460 -0.018 0.000 0.970 258 Y HN 0.307 nan 8.280 nan 0.000 0.498 259 K N -0.463 119.972 120.400 0.059 0.000 2.057 259 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 259 K C 2.327 178.908 176.600 -0.032 0.000 1.050 259 K CA 1.317 57.594 56.287 -0.018 0.000 0.935 259 K CB -0.775 31.771 32.500 0.078 0.000 0.715 259 K HN 0.469 nan 8.250 nan 0.000 0.439 260 G N 1.362 110.200 108.800 0.064 0.000 2.450 260 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.220 260 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.220 260 G C 1.450 176.338 174.900 -0.020 0.000 1.130 260 G CA 0.737 45.881 45.100 0.073 0.000 0.760 260 G HN 0.228 nan 8.290 nan 0.000 0.557 261 L N -0.340 120.830 121.223 -0.089 0.000 2.145 261 L HA 0.072 4.411 4.340 -0.002 0.000 0.201 261 L C 2.629 179.359 176.870 -0.233 0.000 1.075 261 L CA 0.709 55.456 54.840 -0.155 0.000 0.773 261 L CB -0.379 41.572 42.059 -0.179 0.000 0.936 261 L HN 0.232 nan 8.230 nan 0.000 0.451 262 N N 0.214 118.675 118.700 -0.398 0.000 2.171 262 N HA -0.160 4.579 4.740 -0.002 0.000 0.184 262 N C 1.489 176.883 175.510 -0.193 0.000 1.021 262 N CA 1.213 54.004 53.050 -0.433 0.000 0.854 262 N CB 0.368 38.346 38.487 -0.847 0.000 0.994 262 N HN 0.409 nan 8.380 nan 0.000 0.426 263 E N -0.322 119.805 120.200 -0.121 0.000 2.340 263 E HA 0.174 4.523 4.350 -0.002 0.000 0.198 263 E C 0.925 177.586 176.600 0.101 0.000 0.961 263 E CA 0.254 56.647 56.400 -0.012 0.000 0.905 263 E CB 0.553 30.271 29.700 0.030 0.000 0.884 263 E HN 0.399 nan 8.360 nan 0.000 0.491 264 G N 1.630 110.487 108.800 0.094 0.000 2.698 264 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.233 264 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.233 264 G C -0.383 174.659 174.900 0.236 0.000 1.352 264 G CA -0.055 45.136 45.100 0.152 0.000 0.879 264 G HN 0.077 nan 8.290 nan 0.000 0.567 265 M N -0.507 119.178 119.600 0.142 0.000 2.326 265 M HA 0.421 4.900 4.480 -0.002 0.000 0.292 265 M C 0.822 176.894 176.300 -0.380 0.000 1.081 265 M CA -0.833 54.434 55.300 -0.054 0.000 0.919 265 M CB 2.070 34.636 32.600 -0.055 0.000 1.634 265 M HN 0.605 nan 8.290 nan 0.000 0.451 266 L N 2.655 123.359 121.223 -0.865 0.000 2.079 266 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 266 L C 1.682 178.268 176.870 -0.472 0.000 1.081 266 L CA 2.297 56.492 54.840 -1.074 0.000 0.752 266 L CB -0.206 41.123 42.059 -1.216 0.000 0.896 266 L HN 0.861 nan 8.230 nan 0.000 0.433 267 D N -1.237 118.974 120.400 -0.315 0.000 2.358 267 D HA 0.117 4.756 4.640 -0.002 0.000 0.224 267 D C 0.980 177.212 176.300 -0.115 0.000 1.123 267 D CA 0.146 54.042 54.000 -0.173 0.000 0.833 267 D CB -0.890 39.829 40.800 -0.135 0.000 0.946 267 D HN 0.246 nan 8.370 nan 0.000 0.505 268 G N 1.469 110.198 108.800 -0.118 0.000 2.414 268 G HA2 0.065 4.023 3.960 -0.002 0.000 0.236 268 G HA3 0.065 4.023 3.960 -0.002 0.000 0.236 268 G C 0.671 175.546 174.900 -0.042 0.000 1.293 268 G CA -0.006 45.053 45.100 -0.069 0.000 0.869 268 G HN 0.205 nan 8.290 nan 0.000 0.556 269 D N -0.195 120.180 120.400 -0.042 0.000 2.355 269 D HA 0.304 4.942 4.640 -0.002 0.000 0.218 269 D C 0.849 177.146 176.300 -0.005 0.000 1.004 269 D CA 0.616 54.600 54.000 -0.026 0.000 0.880 269 D CB 0.249 41.026 40.800 -0.039 0.000 0.911 269 D HN 0.551 nan 8.370 nan 0.000 0.528 270 A N -0.627 122.195 122.820 0.002 0.000 2.515 270 A HA 0.524 4.842 4.320 -0.002 0.000 0.298 270 A C -1.936 175.692 177.584 0.073 0.000 1.059 270 A CA -0.931 51.125 52.037 0.031 0.000 0.698 270 A CB 1.033 20.026 19.000 -0.011 0.000 1.289 270 A HN 0.184 nan 8.150 nan 0.000 0.404 271 Y N 2.210 122.514 120.300 0.007 0.000 2.595 271 Y HA 0.654 5.203 4.550 -0.002 0.000 0.336 271 Y C -0.709 175.189 175.900 -0.004 0.000 0.996 271 Y CA -0.216 57.908 58.100 0.040 0.000 1.260 271 Y CB 0.442 38.938 38.460 0.059 0.000 1.108 271 Y HN 0.458 nan 8.280 nan 0.000 0.509 272 I N 8.892 129.421 120.570 -0.068 0.000 2.649 272 I HA 0.269 4.438 4.170 -0.002 0.000 0.275 272 I C -2.600 173.405 176.117 -0.186 0.000 1.180 272 I CA -1.994 59.238 61.300 -0.113 0.000 1.049 272 I CB 1.234 39.160 38.000 -0.124 0.000 1.234 272 I HN 0.396 nan 8.210 nan 0.000 0.506 273 P HA 0.167 nan 4.420 nan 0.000 0.272 273 P C -0.128 177.110 177.300 -0.103 0.000 1.230 273 P CA -0.229 62.788 63.100 -0.138 0.000 0.788 273 P CB 0.844 32.491 31.700 -0.090 0.000 0.949 274 A N 1.550 124.421 122.820 0.085 0.000 2.450 274 A HA 0.166 4.485 4.320 -0.002 0.000 0.255 274 A C 0.281 178.087 177.584 0.370 0.000 1.096 274 A CA -0.105 52.025 52.037 0.156 0.000 0.778 274 A CB -0.419 18.650 19.000 0.115 0.000 1.031 274 A HN 0.594 nan 8.150 nan 0.000 0.494 275 E N 1.752 122.217 120.200 0.441 0.000 2.145 275 E HA 0.365 4.714 4.350 -0.002 0.000 0.270 275 E C -1.006 175.893 176.600 0.499 0.000 0.906 275 E CA -0.367 56.397 56.400 0.607 0.000 0.761 275 E CB 1.013 31.182 29.700 0.780 0.000 1.116 275 E HN 0.576 nan 8.360 nan 0.000 0.408 276 T N 4.829 119.585 114.554 0.336 0.000 2.753 276 T HA 0.164 4.513 4.350 -0.002 0.000 0.297 276 T C -0.629 174.257 174.700 0.310 0.000 0.981 276 T CA -0.804 61.466 62.100 0.283 0.000 0.956 276 T CB 0.408 69.354 68.868 0.131 0.000 0.936 276 T HN 0.431 nan 8.240 nan 0.000 0.463 277 D N 2.176 122.850 120.400 0.456 0.000 2.192 277 D HA 0.592 5.231 4.640 -0.002 0.000 0.246 277 D C -0.680 175.936 176.300 0.526 0.000 1.042 277 D CA -0.834 53.469 54.000 0.505 0.000 0.847 277 D CB 2.003 43.190 40.800 0.645 0.000 1.186 277 D HN 0.356 nan 8.370 nan 0.000 0.461 278 V N 0.449 120.599 119.914 0.393 0.000 3.098 278 V HA 0.391 4.510 4.120 -0.002 0.000 0.294 278 V C -1.204 174.730 176.094 -0.266 0.000 1.351 278 V CA -0.606 61.737 62.300 0.072 0.000 0.999 278 V CB 2.174 34.014 31.823 0.028 0.000 1.104 278 V HN 0.781 nan 8.190 nan 0.000 0.438 279 S N 3.829 119.064 115.700 -0.774 0.000 2.562 279 S HA 0.430 4.898 4.470 -0.002 0.000 0.275 279 S C 0.886 175.214 174.600 -0.454 0.000 1.281 279 S CA -0.173 57.566 58.200 -0.768 0.000 1.045 279 S CB 1.079 63.572 63.200 -1.179 0.000 0.962 279 S HN 0.777 nan 8.310 nan 0.000 0.503 280 I N 3.247 123.561 120.570 -0.426 0.000 3.001 280 I HA 0.033 4.202 4.170 -0.002 0.000 0.268 280 I C 0.829 176.797 176.117 -0.248 0.000 1.267 280 I CA 0.778 61.874 61.300 -0.339 0.000 1.472 280 I CB -0.021 37.698 38.000 -0.469 0.000 1.089 280 I HN 0.542 nan 8.210 nan 0.000 0.468 281 R N -0.624 119.701 120.500 -0.292 0.000 2.939 281 R HA 0.355 4.694 4.340 -0.002 0.000 0.254 281 R C -1.879 174.271 176.300 -0.250 0.000 1.123 281 R CA -1.509 54.454 56.100 -0.229 0.000 1.020 281 R CB 0.209 30.376 30.300 -0.222 0.000 1.206 281 R HN -0.294 nan 8.270 nan 0.000 0.491 282 P HA -0.020 nan 4.420 nan 0.000 0.218 282 P C -0.383 176.817 177.300 -0.167 0.000 1.149 282 P CA 1.243 64.263 63.100 -0.132 0.000 0.817 282 P CB 0.396 32.068 31.700 -0.046 0.000 0.785 283 S N -2.418 113.193 115.700 -0.147 0.000 2.704 283 S HA 0.249 4.718 4.470 -0.002 0.000 0.305 283 S C 0.095 174.526 174.600 -0.281 0.000 1.107 283 S CA -0.648 57.501 58.200 -0.085 0.000 0.993 283 S CB 0.693 64.017 63.200 0.206 0.000 1.110 283 S HN 0.071 nan 8.310 nan 0.000 0.534 284 W N 0.039 121.268 121.300 -0.120 0.000 2.539 284 W HA 0.322 4.981 4.660 -0.002 0.000 0.281 284 W C 0.124 176.324 176.519 -0.530 0.000 1.220 284 W CA -0.161 56.915 57.345 -0.448 0.000 1.332 284 W CB 0.007 29.054 29.460 -0.689 0.000 1.095 284 W HN 0.444 nan 8.180 nan 0.000 0.571 285 F N -1.047 118.874 119.950 -0.049 0.000 2.408 285 F HA 0.247 4.773 4.527 -0.002 0.000 0.325 285 F C 0.089 175.589 175.800 -0.500 0.000 1.082 285 F CA -1.537 56.357 58.000 -0.177 0.000 1.032 285 F CB 0.183 39.099 39.000 -0.140 0.000 1.259 285 F HN -0.357 nan 8.300 nan 0.000 0.503 286 Y N 2.745 122.821 120.300 -0.372 0.000 2.465 286 Y HA 0.196 4.744 4.550 -0.002 0.000 0.331 286 Y C -0.451 174.891 175.900 -0.930 0.000 1.102 286 Y CA -0.135 57.650 58.100 -0.524 0.000 1.358 286 Y CB -0.121 38.162 38.460 -0.294 0.000 1.213 286 Y HN 0.343 nan 8.280 nan 0.000 0.525 287 H N 4.917 123.388 119.070 -0.998 0.000 2.782 287 H HA 0.368 4.923 4.556 -0.002 0.000 0.347 287 H C 0.457 175.134 175.328 -1.086 0.000 1.038 287 H CA -0.269 55.230 56.048 -0.915 0.000 1.255 287 H CB 1.863 31.017 29.762 -1.012 0.000 1.623 287 H HN 0.826 nan 8.280 nan 0.000 0.525 288 A N 2.686 125.170 122.820 -0.561 0.000 1.986 288 A HA -0.201 4.117 4.320 -0.002 0.000 0.220 288 A C 1.740 179.173 177.584 -0.253 0.000 1.171 288 A CA 1.654 53.502 52.037 -0.314 0.000 0.640 288 A CB -0.227 18.764 19.000 -0.015 0.000 0.811 288 A HN 0.678 nan 8.150 nan 0.000 0.451 289 E N 0.015 120.108 120.200 -0.179 0.000 2.409 289 E HA -0.076 4.272 4.350 -0.002 0.000 0.198 289 E C 1.339 177.881 176.600 -0.095 0.000 1.024 289 E CA 0.948 57.306 56.400 -0.071 0.000 0.861 289 E CB -0.053 29.684 29.700 0.061 0.000 0.788 289 E HN 0.761 nan 8.360 nan 0.000 0.521 290 E N 0.162 120.239 120.200 -0.204 0.000 2.463 290 E HA -0.020 4.329 4.350 -0.002 0.000 0.193 290 E C 0.459 176.938 176.600 -0.200 0.000 1.041 290 E CA -0.099 56.197 56.400 -0.173 0.000 0.879 290 E CB 0.359 29.951 29.700 -0.180 0.000 0.997 290 E HN 0.189 nan 8.360 nan 0.000 0.478 291 D N 0.763 121.013 120.400 -0.250 0.000 2.182 291 D HA -0.131 4.508 4.640 -0.002 0.000 0.201 291 D C 1.810 178.070 176.300 -0.066 0.000 0.986 291 D CA 1.283 55.142 54.000 -0.235 0.000 0.847 291 D CB -0.071 40.534 40.800 -0.324 0.000 0.942 291 D HN 0.139 nan 8.370 nan 0.000 0.467 292 S N -0.673 114.998 115.700 -0.049 0.000 2.631 292 S HA 0.144 4.613 4.470 -0.002 0.000 0.217 292 S C 1.243 175.844 174.600 0.001 0.000 0.958 292 S CA -0.216 57.983 58.200 -0.001 0.000 0.920 292 S CB 0.358 63.560 63.200 0.003 0.000 0.776 292 S HN 0.032 nan 8.310 nan 0.000 0.517 293 R N 1.010 121.495 120.500 -0.024 0.000 2.629 293 R HA 0.349 4.688 4.340 -0.002 0.000 0.408 293 R C -0.570 175.713 176.300 -0.027 0.000 1.057 293 R CA -0.151 55.938 56.100 -0.020 0.000 1.119 293 R CB 0.272 30.553 30.300 -0.032 0.000 1.403 293 R HN 0.287 nan 8.270 nan 0.000 0.576 294 V N 2.373 122.273 119.914 -0.023 0.000 2.655 294 V HA -0.001 4.118 4.120 -0.002 0.000 0.300 294 V C 1.001 177.133 176.094 0.063 0.000 1.044 294 V CA 0.064 62.348 62.300 -0.028 0.000 1.095 294 V CB 0.593 32.357 31.823 -0.098 0.000 0.952 294 V HN 0.098 nan 8.190 nan 0.000 0.485 295 K N 2.948 123.373 120.400 0.042 0.000 2.485 295 K HA 0.117 4.436 4.320 -0.002 0.000 0.277 295 K C 0.704 177.430 176.600 0.210 0.000 0.990 295 K CA 0.068 56.399 56.287 0.073 0.000 0.994 295 K CB 0.307 32.810 32.500 0.005 0.000 0.906 295 K HN 0.932 nan 8.250 nan 0.000 0.488 296 S N 0.819 116.580 115.700 0.102 0.000 2.614 296 S HA 0.051 4.519 4.470 -0.002 0.000 0.265 296 S C 1.432 175.996 174.600 -0.060 0.000 1.303 296 S CA -0.976 57.212 58.200 -0.019 0.000 1.000 296 S CB 1.224 64.410 63.200 -0.024 0.000 0.935 296 S HN 0.323 nan 8.310 nan 0.000 0.551 297 V N 2.073 121.861 119.914 -0.210 0.000 2.332 297 V HA -0.187 3.931 4.120 -0.002 0.000 0.248 297 V C 2.923 179.057 176.094 0.067 0.000 1.055 297 V CA 2.182 64.457 62.300 -0.043 0.000 1.038 297 V CB -1.106 30.688 31.823 -0.049 0.000 0.651 297 V HN 0.841 nan 8.190 nan 0.000 0.450 298 R N -0.277 120.255 120.500 0.053 0.000 2.091 298 R HA -0.194 4.144 4.340 -0.002 0.000 0.238 298 R C 2.385 178.723 176.300 0.065 0.000 1.136 298 R CA 1.867 58.019 56.100 0.087 0.000 0.959 298 R CB -0.283 30.064 30.300 0.077 0.000 0.856 298 R HN 0.632 nan 8.270 nan 0.000 0.437 299 E N 0.321 120.541 120.200 0.034 0.000 2.077 299 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 299 E C 1.975 178.587 176.600 0.019 0.000 0.989 299 E CA 1.097 57.506 56.400 0.015 0.000 0.800 299 E CB -0.049 29.658 29.700 0.011 0.000 0.746 299 E HN 0.302 nan 8.360 nan 0.000 0.452 300 L N 0.163 121.418 121.223 0.053 0.000 2.156 300 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 300 L C 2.378 179.326 176.870 0.131 0.000 1.095 300 L CA 0.695 55.583 54.840 0.080 0.000 0.770 300 L CB -0.411 41.710 42.059 0.104 0.000 0.914 300 L HN 0.415 nan 8.230 nan 0.000 0.439 301 W N 1.675 122.873 121.300 -0.170 0.000 2.358 301 W HA -0.213 4.446 4.660 -0.001 0.000 0.303 301 W C 1.793 178.205 176.519 -0.179 0.000 1.208 301 W CA 1.203 58.335 57.345 -0.354 0.000 1.274 301 W CB 0.060 28.932 29.460 -0.980 0.000 1.138 301 W HN 0.231 nan 8.180 nan 0.000 0.515 302 D N 1.042 121.300 120.400 -0.237 0.000 2.084 302 D HA -0.216 4.423 4.640 -0.002 0.000 0.194 302 D C 2.109 178.269 176.300 -0.233 0.000 0.990 302 D CA 2.060 55.873 54.000 -0.312 0.000 0.826 302 D CB -0.763 39.946 40.800 -0.152 0.000 0.971 302 D HN 0.245 nan 8.370 nan 0.000 0.453 303 I N -0.004 120.502 120.570 -0.108 0.000 2.163 303 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 303 I C 2.329 178.399 176.117 -0.077 0.000 1.085 303 I CA 0.976 62.234 61.300 -0.070 0.000 1.347 303 I CB -0.302 37.689 38.000 -0.015 0.000 1.044 303 I HN 0.015 nan 8.210 nan 0.000 0.408 304 Y N 0.976 121.194 120.300 -0.137 0.000 2.151 304 Y HA -0.368 4.181 4.550 -0.002 0.000 0.284 304 Y C 2.676 178.426 175.900 -0.249 0.000 1.166 304 Y CA 1.833 59.864 58.100 -0.115 0.000 1.163 304 Y CB -0.445 38.035 38.460 0.033 0.000 0.974 304 Y HN 0.203 nan 8.280 nan 0.000 0.511 305 C N -0.323 118.779 119.300 -0.330 0.000 2.446 305 C HA -0.078 4.381 4.460 -0.002 0.000 0.279 305 C C 2.301 177.031 174.990 -0.432 0.000 1.366 305 C CA 1.592 60.328 59.018 -0.470 0.000 1.763 305 C CB -1.519 25.825 27.740 -0.660 0.000 1.929 305 C HN 0.765 nan 8.230 nan 0.000 0.509 306 T N -1.981 112.369 114.554 -0.340 0.000 3.206 306 T HA 0.181 4.530 4.350 -0.002 0.000 0.253 306 T C 0.933 175.480 174.700 -0.256 0.000 1.042 306 T CA 0.820 62.751 62.100 -0.282 0.000 0.931 306 T CB -0.073 68.689 68.868 -0.176 0.000 1.029 306 T HN 0.605 nan 8.240 nan 0.000 0.564 307 S N -0.049 115.465 115.700 -0.309 0.000 3.889 307 S HA 0.172 4.641 4.470 -0.002 0.000 0.185 307 S C 1.560 175.961 174.600 -0.331 0.000 0.937 307 S CA 0.464 58.514 58.200 -0.250 0.000 0.985 307 S CB -0.343 62.760 63.200 -0.162 0.000 1.299 307 S HN 0.123 nan 8.310 nan 0.000 0.673 308 V N 2.805 122.434 119.914 -0.475 0.000 2.380 308 V HA -0.008 4.111 4.120 -0.002 0.000 0.251 308 V C 2.419 178.213 176.094 -0.499 0.000 1.063 308 V CA 2.153 64.130 62.300 -0.539 0.000 1.055 308 V CB -1.359 29.884 31.823 -0.967 0.000 0.657 308 V HN 0.770 nan 8.190 nan 0.000 0.455 309 G N -0.453 107.987 108.800 -0.601 0.000 3.181 309 G HA2 0.055 4.014 3.960 -0.002 0.000 0.219 309 G HA3 0.055 4.014 3.960 -0.002 0.000 0.219 309 G C 0.896 175.209 174.900 -0.979 0.000 1.182 309 G CA -0.299 44.448 45.100 -0.588 0.000 0.791 309 G HN 0.491 nan 8.290 nan 0.000 0.537 310 R N 0.214 120.166 120.500 -0.912 0.000 2.772 310 R HA 0.162 4.501 4.340 -0.002 0.000 0.358 310 R C 0.290 176.307 176.300 -0.471 0.000 1.143 310 R CA -0.485 54.788 56.100 -1.378 0.000 1.153 310 R CB -0.027 29.695 30.300 -0.963 0.000 1.329 310 R HN 0.141 nan 8.270 nan 0.000 0.615 311 N N 0.258 118.867 118.700 -0.151 0.000 2.747 311 N HA -0.200 4.538 4.740 -0.002 0.000 0.249 311 N C -1.136 174.592 175.510 0.363 0.000 1.107 311 N CA 1.240 54.431 53.050 0.235 0.000 0.707 311 N CB -0.729 38.025 38.487 0.445 0.000 1.054 311 N HN 0.422 nan 8.380 nan 0.000 0.555 312 S N -2.148 113.668 115.700 0.193 0.000 2.911 312 S HA 0.879 5.348 4.470 -0.002 0.000 0.319 312 S C -1.172 173.392 174.600 -0.060 0.000 1.154 312 S CA -0.009 58.281 58.200 0.151 0.000 0.857 312 S CB 1.701 64.940 63.200 0.065 0.000 1.279 312 S HN 0.158 nan 8.310 nan 0.000 0.593 313 V N 1.915 121.733 119.914 -0.160 0.000 2.841 313 V HA 0.583 4.701 4.120 -0.002 0.000 0.310 313 V C -1.250 174.774 176.094 -0.116 0.000 1.090 313 V CA -0.737 61.359 62.300 -0.341 0.000 0.930 313 V CB 1.722 32.988 31.823 -0.929 0.000 1.014 313 V HN 0.752 nan 8.190 nan 0.000 0.425 314 L N 5.386 126.540 121.223 -0.116 0.000 2.265 314 L HA 0.640 4.979 4.340 -0.002 0.000 0.289 314 L C -0.817 176.058 176.870 0.008 0.000 1.033 314 L CA -0.185 54.642 54.840 -0.021 0.000 0.814 314 L CB 1.129 43.178 42.059 -0.017 0.000 1.203 314 L HN 0.628 nan 8.230 nan 0.000 0.423 315 L N 6.545 127.797 121.223 0.048 0.000 2.283 315 L HA 0.533 4.871 4.340 -0.002 0.000 0.281 315 L C -1.377 175.535 176.870 0.070 0.000 1.033 315 L CA -0.257 54.579 54.840 -0.006 0.000 0.848 315 L CB 1.101 43.101 42.059 -0.100 0.000 1.226 315 L HN 0.665 nan 8.230 nan 0.000 0.429 316 L N 5.075 126.331 121.223 0.055 0.000 2.287 316 L HA 0.523 4.862 4.340 -0.002 0.000 0.287 316 L C -0.458 176.414 176.870 0.004 0.000 1.022 316 L CA -0.166 54.679 54.840 0.008 0.000 0.814 316 L CB 1.386 43.413 42.059 -0.053 0.000 1.217 316 L HN 0.739 nan 8.230 nan 0.000 0.420 317 N N 4.046 122.733 118.700 -0.021 0.000 2.422 317 N HA 0.369 5.108 4.740 -0.002 0.000 0.264 317 N C -1.579 173.756 175.510 -0.291 0.000 1.063 317 N CA -0.009 53.051 53.050 0.018 0.000 0.959 317 N CB 0.367 38.941 38.487 0.145 0.000 1.087 317 N HN 0.385 nan 8.380 nan 0.000 0.483 318 F N 5.068 124.988 119.950 -0.050 0.000 2.347 318 F HA 0.394 4.920 4.527 -0.002 0.000 0.366 318 F C -1.874 173.909 175.800 -0.029 0.000 1.107 318 F CA -2.007 55.981 58.000 -0.020 0.000 1.058 318 F CB 1.900 40.937 39.000 0.063 0.000 1.236 318 F HN 0.356 nan 8.300 nan 0.000 0.456 319 P HA 0.267 nan 4.420 nan 0.000 0.292 319 P C -2.789 174.454 177.300 -0.096 0.000 1.326 319 P CA -1.932 61.146 63.100 -0.037 0.000 0.787 319 P CB 1.095 32.759 31.700 -0.060 0.000 0.903 320 P HA 0.021 nan 4.420 nan 0.000 0.269 320 P C 0.178 177.243 177.300 -0.392 0.000 1.215 320 P CA 0.319 63.088 63.100 -0.552 0.000 0.780 320 P CB 0.440 31.490 31.700 -1.083 0.000 0.898 321 D N 1.895 121.918 120.400 -0.628 0.000 2.478 321 D HA 0.106 4.745 4.640 -0.002 0.000 0.274 321 D C 0.868 176.938 176.300 -0.383 0.000 1.234 321 D CA -0.264 53.209 54.000 -0.878 0.000 1.069 321 D CB 0.461 40.476 40.800 -1.309 0.000 1.113 321 D HN 0.193 nan 8.370 nan 0.000 0.571 322 R N -1.179 119.078 120.500 -0.405 0.000 2.235 322 R HA 0.080 4.419 4.340 -0.002 0.000 0.213 322 R C 2.231 178.522 176.300 -0.016 0.000 1.059 322 R CA 0.476 56.377 56.100 -0.331 0.000 0.997 322 R CB 0.007 30.115 30.300 -0.319 0.000 0.884 322 R HN 0.366 nan 8.270 nan 0.000 0.462 323 R N -0.294 120.161 120.500 -0.075 0.000 2.189 323 R HA 0.008 4.347 4.340 -0.002 0.000 0.218 323 R C 0.928 177.234 176.300 0.011 0.000 1.074 323 R CA 0.778 56.873 56.100 -0.009 0.000 0.991 323 R CB 0.217 30.495 30.300 -0.036 0.000 0.883 323 R HN 0.341 nan 8.270 nan 0.000 0.457 324 G N 0.867 109.646 108.800 -0.036 0.000 2.165 324 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.226 324 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.226 324 G C -0.285 174.621 174.900 0.011 0.000 1.035 324 G CA -0.323 44.716 45.100 -0.102 0.000 0.744 324 G HN 0.121 nan 8.290 nan 0.000 0.501 325 L N 0.125 121.288 121.223 -0.100 0.000 2.370 325 L HA 0.642 4.981 4.340 -0.002 0.000 0.266 325 L C 0.419 177.159 176.870 -0.218 0.000 1.002 325 L CA -1.617 53.193 54.840 -0.050 0.000 0.818 325 L CB 1.631 43.667 42.059 -0.037 0.000 1.325 325 L HN -0.092 nan 8.230 nan 0.000 0.418 326 I N 0.935 121.392 120.570 -0.187 0.000 2.496 326 I HA 0.112 4.281 4.170 -0.002 0.000 0.285 326 I C 0.398 176.500 176.117 -0.024 0.000 1.080 326 I CA -0.135 61.072 61.300 -0.156 0.000 1.404 326 I CB 0.354 38.272 38.000 -0.137 0.000 1.403 326 I HN 0.573 nan 8.210 nan 0.000 0.539 327 H N 4.455 123.490 119.070 -0.058 0.000 2.871 327 H HA 0.000 4.555 4.556 -0.002 0.000 0.355 327 H C 1.415 176.746 175.328 0.005 0.000 1.092 327 H CA 0.628 56.671 56.048 -0.009 0.000 1.420 327 H CB 1.080 30.893 29.762 0.085 0.000 1.400 327 H HN 0.690 nan 8.280 nan 0.000 0.604 328 S N 1.659 117.000 115.700 -0.599 0.000 2.365 328 S HA -0.238 4.231 4.470 -0.002 0.000 0.225 328 S C 1.936 176.342 174.600 -0.322 0.000 1.039 328 S CA 1.725 59.674 58.200 -0.419 0.000 1.033 328 S CB -0.698 62.262 63.200 -0.401 0.000 0.887 328 S HN 0.724 nan 8.310 nan 0.000 0.447 329 T N 2.500 116.787 114.554 -0.445 0.000 2.746 329 T HA -0.085 4.263 4.350 -0.002 0.000 0.267 329 T C 1.381 175.923 174.700 -0.263 0.000 1.039 329 T CA 1.716 63.648 62.100 -0.281 0.000 1.142 329 T CB -0.820 67.949 68.868 -0.166 0.000 0.866 329 T HN 0.496 nan 8.240 nan 0.000 0.444 330 D N 1.169 121.535 120.400 -0.056 0.000 2.104 330 D HA -0.066 4.573 4.640 -0.002 0.000 0.194 330 D C 2.422 178.848 176.300 0.210 0.000 0.994 330 D CA 1.170 55.216 54.000 0.076 0.000 0.830 330 D CB -0.520 40.422 40.800 0.236 0.000 0.959 330 D HN 0.234 nan 8.370 nan 0.000 0.452 331 S N 0.006 115.790 115.700 0.140 0.000 2.368 331 S HA -0.109 4.360 4.470 -0.002 0.000 0.225 331 S C 1.763 176.427 174.600 0.106 0.000 1.030 331 S CA 0.370 58.638 58.200 0.113 0.000 0.999 331 S CB -0.293 62.914 63.200 0.011 0.000 0.844 331 S HN 0.168 nan 8.310 nan 0.000 0.459 332 L N 1.798 123.060 121.223 0.064 0.000 1.994 332 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 332 L C 2.035 179.043 176.870 0.229 0.000 1.071 332 L CA 1.952 56.859 54.840 0.113 0.000 0.745 332 L CB -0.943 41.180 42.059 0.107 0.000 0.892 332 L HN 0.419 nan 8.230 nan 0.000 0.431 333 H N -1.043 118.071 119.070 0.074 0.000 2.353 333 H HA -0.115 4.439 4.556 -0.002 0.000 0.300 333 H C 2.104 177.495 175.328 0.105 0.000 1.090 333 H CA 0.745 56.840 56.048 0.078 0.000 1.327 333 H CB -0.018 29.783 29.762 0.064 0.000 1.383 333 H HN 0.558 nan 8.280 nan 0.000 0.508 334 A N 1.366 124.358 122.820 0.286 0.000 1.908 334 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 334 A C 2.607 180.295 177.584 0.173 0.000 1.181 334 A CA 1.514 53.712 52.037 0.268 0.000 0.627 334 A CB -0.862 18.409 19.000 0.452 0.000 0.818 334 A HN 0.472 nan 8.150 nan 0.000 0.445 335 A N -0.342 122.560 122.820 0.137 0.000 1.902 335 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 335 A C 2.174 179.786 177.584 0.045 0.000 1.181 335 A CA 1.491 53.572 52.037 0.073 0.000 0.623 335 A CB -0.587 18.443 19.000 0.051 0.000 0.818 335 A HN 0.475 nan 8.150 nan 0.000 0.443 336 L N -1.038 120.219 121.223 0.057 0.000 2.093 336 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 336 L C 2.532 179.406 176.870 0.007 0.000 1.085 336 L CA 1.043 55.886 54.840 0.006 0.000 0.755 336 L CB -0.564 41.498 42.059 0.006 0.000 0.904 336 L HN 0.470 nan 8.230 nan 0.000 0.435 337 L N 0.683 121.962 121.223 0.093 0.000 2.042 337 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 337 L C 2.542 179.445 176.870 0.054 0.000 1.076 337 L CA 1.916 56.850 54.840 0.157 0.000 0.749 337 L CB -0.518 41.643 42.059 0.170 0.000 0.893 337 L HN 0.117 nan 8.230 nan 0.000 0.432 338 K N -0.391 120.023 120.400 0.023 0.000 2.025 338 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 338 K C 2.027 178.585 176.600 -0.068 0.000 1.049 338 K CA 1.820 58.099 56.287 -0.014 0.000 0.933 338 K CB -0.380 32.127 32.500 0.011 0.000 0.714 338 K HN 0.579 nan 8.250 nan 0.000 0.438 339 Q N -0.495 119.250 119.800 -0.090 0.000 2.061 339 Q HA -0.112 4.227 4.340 -0.002 0.000 0.204 339 Q C 2.183 178.016 176.000 -0.279 0.000 0.984 339 Q CA 1.656 57.368 55.803 -0.151 0.000 0.846 339 Q CB -0.525 28.127 28.738 -0.142 0.000 0.902 339 Q HN 0.565 nan 8.270 nan 0.000 0.421 340 G N 1.009 109.563 108.800 -0.409 0.000 2.440 340 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.218 340 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.218 340 G C 1.426 175.927 174.900 -0.664 0.000 1.154 340 G CA 0.762 45.304 45.100 -0.929 0.000 0.767 340 G HN 0.218 nan 8.290 nan 0.000 0.552 341 I N 0.777 121.209 120.570 -0.230 0.000 2.202 341 I HA -0.109 4.060 4.170 -0.002 0.000 0.242 341 I C 2.353 178.470 176.117 -0.000 0.000 1.091 341 I CA 1.151 62.432 61.300 -0.032 0.000 1.368 341 I CB -0.163 37.795 38.000 -0.069 0.000 1.058 341 I HN 0.024 nan 8.210 nan 0.000 0.410 342 D N 0.798 121.157 120.400 -0.068 0.000 2.104 342 D HA -0.186 4.453 4.640 -0.002 0.000 0.194 342 D C 2.138 178.387 176.300 -0.085 0.000 0.994 342 D CA 1.297 55.273 54.000 -0.040 0.000 0.830 342 D CB -0.231 40.538 40.800 -0.051 0.000 0.959 342 D HN 0.397 nan 8.370 nan 0.000 0.452 343 E N -0.111 119.978 120.200 -0.184 0.000 2.077 343 E HA -0.118 4.230 4.350 -0.002 0.000 0.193 343 E C 2.053 178.512 176.600 -0.234 0.000 0.989 343 E CA 1.175 57.452 56.400 -0.206 0.000 0.800 343 E CB -0.089 29.448 29.700 -0.271 0.000 0.746 343 E HN 0.203 nan 8.360 nan 0.000 0.452 344 T N 0.680 115.015 114.554 -0.365 0.000 2.708 344 T HA -0.130 4.218 4.350 -0.002 0.000 0.266 344 T C 1.195 175.562 174.700 -0.556 0.000 1.037 344 T CA 1.186 62.965 62.100 -0.534 0.000 1.146 344 T CB -0.221 68.157 68.868 -0.816 0.000 0.865 344 T HN 0.094 nan 8.240 nan 0.000 0.435 345 F N 1.322 121.169 119.950 -0.172 0.000 2.693 345 F HA 0.228 4.754 4.527 -0.002 0.000 0.303 345 F C 2.381 178.157 175.800 -0.040 0.000 1.097 345 F CA -0.258 57.572 58.000 -0.282 0.000 1.330 345 F CB -0.474 38.304 39.000 -0.369 0.000 1.067 345 F HN 0.143 nan 8.300 nan 0.000 0.565 346 S N -1.613 114.138 115.700 0.086 0.000 2.402 346 S HA -0.047 4.422 4.470 -0.002 0.000 0.229 346 S C 0.930 175.596 174.600 0.109 0.000 1.021 346 S CA 0.853 59.099 58.200 0.076 0.000 0.974 346 S CB -0.545 62.664 63.200 0.014 0.000 0.800 346 S HN 0.143 nan 8.310 nan 0.000 0.484 347 T N 3.486 118.124 114.554 0.140 0.000 2.934 347 T HA 0.354 4.703 4.350 -0.002 0.000 0.328 347 T C -0.825 173.952 174.700 0.128 0.000 1.068 347 T CA -0.665 61.498 62.100 0.106 0.000 1.018 347 T CB 0.852 69.741 68.868 0.036 0.000 1.009 347 T HN 0.269 nan 8.240 nan 0.000 0.471 348 N N 3.579 122.326 118.700 0.079 0.000 2.406 348 N HA 0.101 4.840 4.740 -0.002 0.000 0.265 348 N C 1.051 176.407 175.510 -0.257 0.000 1.203 348 N CA -0.364 52.550 53.050 -0.227 0.000 0.945 348 N CB 0.289 38.694 38.487 -0.136 0.000 1.165 348 N HN 0.579 nan 8.380 nan 0.000 0.485 349 L N 3.327 124.331 121.223 -0.365 0.000 2.456 349 L HA -0.081 4.258 4.340 -0.002 0.000 0.224 349 L C 1.638 178.364 176.870 -0.239 0.000 1.148 349 L CA 0.571 55.267 54.840 -0.240 0.000 0.825 349 L CB -0.082 41.846 42.059 -0.218 0.000 0.937 349 L HN 0.568 nan 8.230 nan 0.000 0.450 350 L N -0.892 120.126 121.223 -0.342 0.000 2.492 350 L HA 0.009 4.348 4.340 -0.002 0.000 0.223 350 L C 1.209 178.019 176.870 -0.100 0.000 1.132 350 L CA 0.041 54.722 54.840 -0.265 0.000 0.850 350 L CB -0.250 41.524 42.059 -0.475 0.000 0.966 350 L HN 0.152 nan 8.230 nan 0.000 0.454 351 R N 0.165 120.610 120.500 -0.091 0.000 2.570 351 R HA 0.202 4.540 4.340 -0.002 0.000 0.277 351 R C 1.126 177.432 176.300 0.010 0.000 1.039 351 R CA 0.968 57.057 56.100 -0.018 0.000 1.065 351 R CB 0.329 30.622 30.300 -0.012 0.000 0.964 351 R HN 0.277 nan 8.270 nan 0.000 0.428 352 G N 1.110 109.933 108.800 0.038 0.000 2.213 352 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.236 352 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.236 352 G C 0.226 175.162 174.900 0.060 0.000 0.991 352 G CA -0.137 44.987 45.100 0.041 0.000 0.629 352 G HN 0.875 nan 8.290 nan 0.000 0.517 353 A N 0.188 123.062 122.820 0.090 0.000 2.466 353 A HA 0.674 4.993 4.320 -0.002 0.000 0.238 353 A C 0.732 178.379 177.584 0.105 0.000 1.074 353 A CA 1.576 53.691 52.037 0.130 0.000 0.774 353 A CB 0.140 19.290 19.000 0.250 0.000 1.015 353 A HN 1.899 nan 8.150 nan 0.000 0.498 354 K N 0.838 121.290 120.400 0.086 0.000 2.201 354 K HA 0.582 4.901 4.320 -0.002 0.000 0.278 354 K C -0.736 175.870 176.600 0.010 0.000 1.027 354 K CA -0.372 55.941 56.287 0.044 0.000 0.909 354 K CB 0.894 33.415 32.500 0.035 0.000 1.062 354 K HN 0.968 nan 8.250 nan 0.000 0.465 355 V N 1.499 121.382 119.914 -0.051 0.000 2.448 355 V HA 0.819 4.938 4.120 -0.002 0.000 0.295 355 V C 0.151 176.138 176.094 -0.179 0.000 1.025 355 V CA -1.037 61.143 62.300 -0.199 0.000 0.859 355 V CB 1.138 32.810 31.823 -0.251 0.000 0.988 355 V HN 1.034 nan 8.190 nan 0.000 0.431 356 K N 2.268 122.539 120.400 -0.216 0.000 2.345 356 K HA 0.964 5.283 4.320 -0.002 0.000 0.255 356 K C -0.483 175.986 176.600 -0.218 0.000 0.934 356 K CA -0.084 56.110 56.287 -0.154 0.000 0.801 356 K CB 2.025 34.480 32.500 -0.074 0.000 1.137 356 K HN 1.410 nan 8.250 nan 0.000 0.424 357 A N 1.115 123.829 122.820 -0.177 0.000 2.454 357 A HA 0.855 5.174 4.320 -0.002 0.000 0.302 357 A C 0.312 177.855 177.584 -0.069 0.000 1.079 357 A CA -0.044 51.882 52.037 -0.186 0.000 0.731 357 A CB 1.068 19.886 19.000 -0.304 0.000 1.299 357 A HN 1.308 nan 8.150 nan 0.000 0.413 358 T N -0.638 113.889 114.554 -0.045 0.000 2.899 358 T HA 0.461 4.810 4.350 -0.002 0.000 0.284 358 T C 0.318 175.067 174.700 0.082 0.000 1.004 358 T CA 0.084 62.192 62.100 0.013 0.000 1.043 358 T CB 0.613 69.484 68.868 0.006 0.000 1.013 358 T HN 1.635 nan 8.240 nan 0.000 0.518 359 N N 0.267 119.017 118.700 0.084 0.000 2.681 359 N HA -0.148 4.591 4.740 -0.002 0.000 0.259 359 N C -1.008 174.608 175.510 0.177 0.000 1.066 359 N CA 0.419 53.531 53.050 0.103 0.000 0.717 359 N CB -1.573 36.971 38.487 0.096 0.000 0.885 359 N HN 0.646 nan 8.380 nan 0.000 0.547 360 V N 2.272 122.281 119.914 0.158 0.000 2.370 360 V HA 0.291 4.410 4.120 -0.002 0.000 0.279 360 V C 1.807 177.946 176.094 0.074 0.000 1.029 360 V CA -0.413 62.014 62.300 0.211 0.000 0.870 360 V CB 1.533 33.484 31.823 0.213 0.000 0.984 360 V HN 0.465 nan 8.190 nan 0.000 0.451 361 R N 3.189 123.682 120.500 -0.012 0.000 2.092 361 R HA 0.165 4.504 4.340 -0.002 0.000 0.231 361 R C 0.767 177.115 176.300 0.079 0.000 1.119 361 R CA 1.365 57.428 56.100 -0.061 0.000 0.970 361 R CB 0.163 30.275 30.300 -0.313 0.000 0.864 361 R HN 0.948 nan 8.270 nan 0.000 0.440 362 G N -3.351 105.554 108.800 0.175 0.000 2.338 362 G HA2 0.344 4.303 3.960 -0.002 0.000 0.295 362 G HA3 0.344 4.303 3.960 -0.002 0.000 0.295 362 G C -0.259 174.722 174.900 0.134 0.000 1.461 362 G CA -0.269 44.937 45.100 0.176 0.000 0.817 362 G HN 0.098 nan 8.290 nan 0.000 0.556 363 A N 0.026 122.877 122.820 0.051 0.000 1.933 363 A HA 0.020 4.339 4.320 -0.002 0.000 0.218 363 A C 2.079 179.625 177.584 -0.064 0.000 1.175 363 A CA 2.337 54.378 52.037 0.008 0.000 0.628 363 A CB -0.405 18.591 19.000 -0.007 0.000 0.814 363 A HN 0.691 nan 8.150 nan 0.000 0.444 364 K N -1.897 118.398 120.400 -0.176 0.000 2.281 364 K HA -0.152 4.166 4.320 -0.002 0.000 0.203 364 K C 0.096 176.357 176.600 -0.565 0.000 1.046 364 K CA 1.408 57.429 56.287 -0.443 0.000 0.938 364 K CB -0.182 31.863 32.500 -0.758 0.000 0.737 364 K HN 0.640 nan 8.250 nan 0.000 0.458 365 Y N -0.075 120.167 120.300 -0.097 0.000 2.706 365 Y HA 0.192 4.741 4.550 -0.002 0.000 0.255 365 Y C 0.152 176.096 175.900 0.074 0.000 1.163 365 Y CA -0.796 57.235 58.100 -0.115 0.000 1.174 365 Y CB 0.167 38.517 38.460 -0.183 0.000 1.200 365 Y HN -0.052 nan 8.280 nan 0.000 0.544 366 S N 1.072 116.887 115.700 0.191 0.000 2.576 366 S HA 0.056 4.525 4.470 -0.002 0.000 0.272 366 S C -1.533 173.238 174.600 0.285 0.000 1.352 366 S CA -0.940 57.392 58.200 0.221 0.000 1.021 366 S CB 1.004 64.263 63.200 0.097 0.000 0.887 366 S HN 0.110 nan 8.310 nan 0.000 0.542 367 P HA -0.025 nan 4.420 nan 0.000 0.226 367 P C 0.694 178.013 177.300 0.032 0.000 1.153 367 P CA 0.903 63.941 63.100 -0.103 0.000 0.777 367 P CB -0.044 31.381 31.700 -0.458 0.000 0.794 368 E N 0.204 120.439 120.200 0.058 0.000 2.265 368 E HA -0.139 4.210 4.350 -0.002 0.000 0.196 368 E C 1.911 178.588 176.600 0.129 0.000 0.996 368 E CA 0.884 57.339 56.400 0.092 0.000 0.832 368 E CB -0.444 29.292 29.700 0.061 0.000 0.756 368 E HN 0.156 nan 8.360 nan 0.000 0.491 369 K N -0.002 120.486 120.400 0.147 0.000 2.211 369 K HA -0.073 4.245 4.320 -0.002 0.000 0.204 369 K C 1.762 178.485 176.600 0.204 0.000 1.047 369 K CA 1.012 57.394 56.287 0.159 0.000 0.935 369 K CB -0.231 32.364 32.500 0.159 0.000 0.728 369 K HN 0.335 nan 8.250 nan 0.000 0.452 370 M N 0.201 119.947 119.600 0.243 0.000 2.549 370 M HA -0.063 4.416 4.480 -0.002 0.000 0.260 370 M C 1.382 177.808 176.300 0.210 0.000 1.076 370 M CA 1.042 56.502 55.300 0.268 0.000 1.090 370 M CB -0.018 32.776 32.600 0.324 0.000 1.418 370 M HN 0.016 nan 8.290 nan 0.000 0.486 371 L N -0.745 120.585 121.223 0.178 0.000 2.858 371 L HA 0.064 4.403 4.340 -0.002 0.000 0.251 371 L C 1.135 178.062 176.870 0.095 0.000 1.149 371 L CA -0.132 54.782 54.840 0.124 0.000 0.955 371 L CB -0.055 42.087 42.059 0.138 0.000 1.289 371 L HN 0.226 nan 8.230 nan 0.000 0.542 372 D N -1.083 119.380 120.400 0.104 0.000 2.339 372 D HA -0.095 4.544 4.640 -0.002 0.000 0.217 372 D C 0.465 176.808 176.300 0.072 0.000 1.050 372 D CA -0.073 53.975 54.000 0.081 0.000 0.856 372 D CB -0.396 40.450 40.800 0.078 0.000 0.922 372 D HN 0.252 nan 8.370 nan 0.000 0.518 373 N N 0.075 118.822 118.700 0.079 0.000 2.713 373 N HA -0.170 4.569 4.740 -0.002 0.000 0.251 373 N C -0.952 174.589 175.510 0.052 0.000 1.117 373 N CA 0.740 53.828 53.050 0.064 0.000 0.770 373 N CB -0.478 38.041 38.487 0.055 0.000 1.137 373 N HN 0.404 nan 8.380 nan 0.000 0.566 374 E N 0.871 121.110 120.200 0.065 0.000 2.313 374 E HA 0.067 4.415 4.350 -0.002 0.000 0.272 374 E C 1.030 177.658 176.600 0.046 0.000 1.038 374 E CA -0.379 56.054 56.400 0.056 0.000 0.863 374 E CB 1.557 31.298 29.700 0.069 0.000 1.060 374 E HN 0.215 nan 8.360 nan 0.000 0.402 375 K N 2.924 123.332 120.400 0.013 0.000 2.025 375 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 375 K C 0.754 177.313 176.600 -0.069 0.000 1.049 375 K CA 1.529 57.782 56.287 -0.058 0.000 0.933 375 K CB 0.056 32.532 32.500 -0.039 0.000 0.714 375 K HN 0.403 nan 8.250 nan 0.000 0.438 376 N N 0.153 118.904 118.700 0.085 0.000 2.392 376 N HA -0.036 4.703 4.740 -0.002 0.000 0.177 376 N C -0.104 175.656 175.510 0.417 0.000 1.066 376 N CA 0.370 53.560 53.050 0.233 0.000 0.895 376 N CB 0.499 39.080 38.487 0.156 0.000 0.988 376 N HN 0.300 nan 8.380 nan 0.000 0.457 377 T N -0.827 113.917 114.554 0.317 0.000 2.899 377 T HA 0.396 4.744 4.350 -0.002 0.000 0.284 377 T C -0.521 174.452 174.700 0.455 0.000 1.004 377 T CA -0.547 61.696 62.100 0.239 0.000 1.043 377 T CB 0.754 69.681 68.868 0.099 0.000 1.013 377 T HN 0.221 nan 8.240 nan 0.000 0.518 378 Y N -0.574 119.815 120.300 0.148 0.000 2.592 378 Y HA 0.644 5.192 4.550 -0.002 0.000 0.334 378 Y C -0.958 175.064 175.900 0.204 0.000 1.136 378 Y CA -2.361 55.812 58.100 0.121 0.000 1.042 378 Y CB 0.620 39.001 38.460 -0.132 0.000 1.325 378 Y HN 0.715 nan 8.280 nan 0.000 0.457 379 F N 2.686 122.772 119.950 0.227 0.000 2.529 379 F HA 0.670 5.196 4.527 -0.002 0.000 0.365 379 F C -0.257 175.677 175.800 0.222 0.000 1.102 379 F CA 0.064 58.168 58.000 0.174 0.000 1.271 379 F CB 0.350 39.420 39.000 0.117 0.000 1.120 379 F HN 0.877 nan 8.300 nan 0.000 0.579 380 A N 4.054 126.329 122.820 -0.908 0.000 2.572 380 A HA 0.738 5.057 4.320 -0.002 0.000 0.295 380 A C -0.480 176.470 177.584 -1.057 0.000 1.072 380 A CA -0.312 51.159 52.037 -0.943 0.000 0.691 380 A CB 0.838 19.535 19.000 -0.505 0.000 1.291 380 A HN 1.185 nan 8.150 nan 0.000 0.404 381 G N -0.000 108.378 108.800 -0.704 0.000 2.522 381 G HA2 0.547 4.505 3.960 -0.002 0.000 0.304 381 G HA3 0.547 4.505 3.960 -0.002 0.000 0.304 381 G C -0.395 174.354 174.900 -0.251 0.000 1.210 381 G CA -0.741 44.151 45.100 -0.346 0.000 0.960 381 G HN 0.767 nan 8.290 nan 0.000 0.497 382 K N 0.399 120.715 120.400 -0.140 0.000 2.185 382 K HA 0.148 4.466 4.320 -0.002 0.000 0.271 382 K C -0.669 175.872 176.600 -0.098 0.000 1.013 382 K CA -0.516 55.705 56.287 -0.111 0.000 0.943 382 K CB 0.753 33.219 32.500 -0.057 0.000 0.998 382 K HN 0.337 nan 8.250 nan 0.000 0.468 383 D N 1.128 121.473 120.400 -0.092 0.000 2.581 383 D HA -0.007 4.631 4.640 -0.002 0.000 0.238 383 D C 1.257 177.527 176.300 -0.050 0.000 1.145 383 D CA 1.502 55.459 54.000 -0.072 0.000 0.866 383 D CB 0.550 41.315 40.800 -0.058 0.000 1.151 383 D HN 0.817 nan 8.370 nan 0.000 0.500 384 G N 2.444 111.216 108.800 -0.046 0.000 2.199 384 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.254 384 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.254 384 G C 0.377 175.261 174.900 -0.026 0.000 0.982 384 G CA 0.364 45.445 45.100 -0.032 0.000 0.632 384 G HN 0.552 nan 8.290 nan 0.000 0.529 385 E N 0.666 120.847 120.200 -0.031 0.000 2.081 385 E HA 0.568 4.917 4.350 -0.002 0.000 0.276 385 E C 1.284 177.873 176.600 -0.018 0.000 0.950 385 E CA -0.035 56.353 56.400 -0.019 0.000 0.776 385 E CB 1.276 30.967 29.700 -0.016 0.000 1.094 385 E HN 0.757 nan 8.360 nan 0.000 0.402 386 V N 1.575 121.485 119.914 -0.006 0.000 3.506 386 V HA 0.304 4.423 4.120 -0.002 0.000 0.263 386 V C 0.358 176.465 176.094 0.023 0.000 1.203 386 V CA 0.281 62.583 62.300 0.003 0.000 1.133 386 V CB -0.398 31.429 31.823 0.007 0.000 0.802 386 V HN 0.311 nan 8.190 nan 0.000 0.459 387 K N 1.578 121.992 120.400 0.024 0.000 2.130 387 K HA 0.837 5.156 4.320 -0.002 0.000 0.268 387 K C -0.498 176.132 176.600 0.051 0.000 0.983 387 K CA 0.246 56.554 56.287 0.035 0.000 0.893 387 K CB 1.971 34.484 32.500 0.022 0.000 1.066 387 K HN 0.476 nan 8.250 nan 0.000 0.450 388 A N 2.275 125.131 122.820 0.060 0.000 2.589 388 A HA 0.443 4.762 4.320 -0.002 0.000 0.296 388 A C -1.819 175.760 177.584 -0.009 0.000 1.062 388 A CA -0.903 51.173 52.037 0.065 0.000 0.686 388 A CB 1.395 20.513 19.000 0.198 0.000 1.282 388 A HN 0.622 nan 8.150 nan 0.000 0.404 389 D N 0.973 121.340 120.400 -0.055 0.000 2.502 389 D HA 0.642 5.281 4.640 -0.002 0.000 0.249 389 D C -1.189 174.995 176.300 -0.193 0.000 1.092 389 D CA 0.164 54.090 54.000 -0.123 0.000 0.839 389 D CB 1.699 42.434 40.800 -0.107 0.000 1.264 389 D HN 0.325 nan 8.370 nan 0.000 0.511 390 I N 2.575 122.983 120.570 -0.269 0.000 2.436 390 I HA 0.404 4.573 4.170 -0.002 0.000 0.289 390 I C -0.216 175.666 176.117 -0.390 0.000 1.010 390 I CA -0.431 60.620 61.300 -0.415 0.000 1.098 390 I CB 1.835 39.495 38.000 -0.568 0.000 1.266 390 I HN 0.191 nan 8.210 nan 0.000 0.434 391 I N 5.925 126.249 120.570 -0.411 0.000 2.406 391 I HA 0.413 4.582 4.170 -0.002 0.000 0.290 391 I C -1.105 174.846 176.117 -0.275 0.000 0.999 391 I CA -0.481 60.723 61.300 -0.159 0.000 1.124 391 I CB 1.251 39.285 38.000 0.057 0.000 1.289 391 I HN 0.332 nan 8.210 nan 0.000 0.441 392 F N 3.628 123.640 119.950 0.103 0.000 2.388 392 F HA 0.364 4.889 4.527 -0.002 0.000 0.358 392 F C 0.464 176.342 175.800 0.131 0.000 1.122 392 F CA -0.613 57.444 58.000 0.095 0.000 1.056 392 F CB 1.643 40.697 39.000 0.091 0.000 1.155 392 F HN 0.255 nan 8.300 nan 0.000 0.461 393 T N 5.459 120.144 114.554 0.218 0.000 2.743 393 T HA 0.511 4.860 4.350 -0.002 0.000 0.292 393 T C -0.149 174.636 174.700 0.141 0.000 0.972 393 T CA -0.484 61.718 62.100 0.170 0.000 0.967 393 T CB 0.398 69.333 68.868 0.111 0.000 0.926 393 T HN 0.292 nan 8.240 nan 0.000 0.459 394 L N 6.373 127.678 121.223 0.137 0.000 2.312 394 L HA 0.328 4.667 4.340 -0.002 0.000 0.281 394 L C -0.987 175.928 176.870 0.075 0.000 1.070 394 L CA -2.092 52.809 54.840 0.102 0.000 0.805 394 L CB 1.304 43.422 42.059 0.098 0.000 1.174 394 L HN 0.356 nan 8.230 nan 0.000 0.434 395 P HA -0.112 nan 4.420 nan 0.000 0.217 395 P C 0.140 177.464 177.300 0.041 0.000 1.150 395 P CA 1.329 64.455 63.100 0.044 0.000 0.832 395 P CB 0.102 31.823 31.700 0.035 0.000 0.787 396 K N -0.054 120.371 120.400 0.042 0.000 2.385 396 K HA 0.524 4.843 4.320 -0.002 0.000 0.248 396 K C -0.166 176.466 176.600 0.053 0.000 0.955 396 K CA -0.497 55.814 56.287 0.041 0.000 0.816 396 K CB 0.298 32.816 32.500 0.030 0.000 1.250 396 K HN 0.141 nan 8.250 nan 0.000 0.434 397 T N -0.161 114.426 114.554 0.056 0.000 2.916 397 T HA 0.480 4.829 4.350 -0.002 0.000 0.303 397 T C 0.529 175.271 174.700 0.070 0.000 1.025 397 T CA -0.047 62.097 62.100 0.074 0.000 1.142 397 T CB -0.900 68.010 68.868 0.070 0.000 0.947 397 T HN 0.965 nan 8.240 nan 0.000 0.544 398 I N 0.069 120.700 120.570 0.101 0.000 2.750 398 I HA 0.690 4.859 4.170 -0.002 0.000 0.308 398 I C -0.225 175.969 176.117 0.127 0.000 1.016 398 I CA -1.215 60.149 61.300 0.107 0.000 1.098 398 I CB 1.965 40.034 38.000 0.115 0.000 1.279 398 I HN 0.681 nan 8.210 nan 0.000 0.454 399 E N 4.232 124.490 120.200 0.098 0.000 2.165 399 E HA 0.523 4.872 4.350 -0.002 0.000 0.266 399 E C -1.808 174.864 176.600 0.119 0.000 0.889 399 E CA -0.691 55.731 56.400 0.038 0.000 0.756 399 E CB 1.616 31.309 29.700 -0.012 0.000 1.131 399 E HN 0.586 nan 8.360 nan 0.000 0.411 400 F N 1.894 121.802 119.950 -0.070 0.000 2.626 400 F HA 0.547 5.073 4.527 -0.002 0.000 0.311 400 F C -0.554 175.224 175.800 -0.038 0.000 1.088 400 F CA -0.957 57.010 58.000 -0.056 0.000 0.949 400 F CB 1.396 40.348 39.000 -0.080 0.000 1.322 400 F HN 0.220 nan 8.300 nan 0.000 0.461 401 D N -0.070 120.416 120.400 0.143 0.000 2.651 401 D HA 0.249 4.888 4.640 -0.002 0.000 0.280 401 D C -0.861 175.572 176.300 0.221 0.000 1.496 401 D CA -0.021 54.027 54.000 0.081 0.000 0.792 401 D CB 0.184 41.010 40.800 0.043 0.000 1.144 401 D HN 0.783 nan 8.370 nan 0.000 0.470 402 C N 0.950 120.463 119.300 0.354 0.000 3.241 402 C HA 0.814 5.272 4.460 -0.002 0.000 0.348 402 C C -2.040 173.217 174.990 0.445 0.000 1.180 402 C CA -0.686 58.558 59.018 0.378 0.000 1.273 402 C CB 0.417 28.356 27.740 0.333 0.000 1.620 402 C HN 0.432 nan 8.230 nan 0.000 0.510 403 L N 3.223 124.709 121.223 0.438 0.000 2.469 403 L HA 0.955 5.294 4.340 -0.002 0.000 0.256 403 L C -0.896 176.238 176.870 0.440 0.000 1.006 403 L CA -0.687 54.373 54.840 0.368 0.000 0.832 403 L CB 1.769 43.927 42.059 0.165 0.000 1.421 403 L HN 0.886 nan 8.230 nan 0.000 0.410 404 M N 2.304 122.128 119.600 0.373 0.000 2.470 404 M HA 0.760 5.238 4.480 -0.002 0.000 0.285 404 M C -2.214 174.204 176.300 0.198 0.000 1.213 404 M CA -0.525 54.953 55.300 0.296 0.000 0.901 404 M CB 2.402 35.141 32.600 0.233 0.000 1.718 404 M HN 0.848 nan 8.290 nan 0.000 0.469 405 I N 2.606 123.267 120.570 0.152 0.000 2.656 405 I HA 0.471 4.640 4.170 -0.002 0.000 0.292 405 I C -1.675 174.448 176.117 0.010 0.000 1.144 405 I CA -0.131 61.223 61.300 0.090 0.000 1.038 405 I CB 2.248 40.175 38.000 -0.121 0.000 1.244 405 I HN 0.785 nan 8.210 nan 0.000 0.420 406 E N 5.811 126.020 120.200 0.015 0.000 2.246 406 E HA 0.329 4.678 4.350 -0.002 0.000 0.266 406 E C -1.437 175.177 176.600 0.024 0.000 0.880 406 E CA -0.677 55.713 56.400 -0.017 0.000 0.762 406 E CB 2.433 32.105 29.700 -0.045 0.000 1.180 406 E HN 0.482 nan 8.360 nan 0.000 0.416 407 E N 1.697 121.889 120.200 -0.013 0.000 2.283 407 E HA 0.238 4.586 4.350 -0.002 0.000 0.271 407 E C -0.656 175.922 176.600 -0.038 0.000 1.031 407 E CA -0.697 55.676 56.400 -0.045 0.000 0.868 407 E CB 1.251 30.927 29.700 -0.039 0.000 1.094 407 E HN 0.183 nan 8.360 nan 0.000 0.401 408 V N 6.391 126.166 119.914 -0.232 0.000 2.341 408 V HA -0.018 4.101 4.120 -0.002 0.000 0.248 408 V C 1.295 177.296 176.094 -0.154 0.000 1.107 408 V CA 0.370 62.471 62.300 -0.333 0.000 1.069 408 V CB -0.816 30.499 31.823 -0.847 0.000 1.177 408 V HN 0.619 nan 8.190 nan 0.000 0.492 409 I N 0.632 121.181 120.570 -0.036 0.000 2.546 409 I HA -0.094 4.075 4.170 -0.002 0.000 0.255 409 I C 1.865 177.959 176.117 -0.037 0.000 1.163 409 I CA 1.094 62.371 61.300 -0.038 0.000 1.457 409 I CB -0.212 37.772 38.000 -0.026 0.000 1.092 409 I HN 0.416 nan 8.210 nan 0.000 0.434 410 E N 1.831 122.011 120.200 -0.032 0.000 2.267 410 E HA -0.086 4.262 4.350 -0.002 0.000 0.197 410 E C 1.892 178.449 176.600 -0.072 0.000 0.998 410 E CA 1.157 57.529 56.400 -0.047 0.000 0.830 410 E CB -0.200 29.491 29.700 -0.014 0.000 0.751 410 E HN 0.585 nan 8.360 nan 0.000 0.491 411 L N -0.978 120.189 121.223 -0.093 0.000 2.640 411 L HA 0.291 4.630 4.340 -0.002 0.000 0.230 411 L C 0.772 177.611 176.870 -0.053 0.000 1.123 411 L CA -0.011 54.774 54.840 -0.092 0.000 0.900 411 L CB -0.035 41.931 42.059 -0.155 0.000 1.146 411 L HN 0.225 nan 8.230 nan 0.000 0.484 412 G N -0.552 108.229 108.800 -0.032 0.000 2.661 412 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.685 412 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.685 412 G C -0.649 174.287 174.900 0.060 0.000 1.298 412 G CA -0.941 44.187 45.100 0.046 0.000 0.855 412 G HN 0.138 nan 8.290 nan 0.000 0.560 413 H N 1.464 120.646 119.070 0.187 0.000 3.086 413 H HA 0.252 4.806 4.556 -0.002 0.000 0.265 413 H C 1.650 177.041 175.328 0.106 0.000 1.092 413 H CA 0.772 56.938 56.048 0.196 0.000 1.487 413 H CB 0.721 30.652 29.762 0.282 0.000 1.514 413 H HN 0.547 nan 8.280 nan 0.000 0.497 414 R N 1.440 122.056 120.500 0.194 0.000 2.098 414 R HA 0.076 4.415 4.340 -0.002 0.000 0.203 414 R C 0.405 176.769 176.300 0.108 0.000 1.166 414 R CA 0.295 56.453 56.100 0.095 0.000 1.090 414 R CB 0.091 30.403 30.300 0.021 0.000 0.992 414 R HN 0.292 nan 8.270 nan 0.000 0.477 415 T N 1.001 115.631 114.554 0.128 0.000 2.884 415 T HA 0.098 4.447 4.350 -0.002 0.000 0.298 415 T C 0.843 175.691 174.700 0.246 0.000 0.998 415 T CA 0.293 62.481 62.100 0.145 0.000 1.124 415 T CB 1.451 70.374 68.868 0.093 0.000 0.931 415 T HN 0.411 nan 8.240 nan 0.000 0.531 416 T N -0.482 114.207 114.554 0.226 0.000 3.087 416 T HA 0.346 4.695 4.350 -0.002 0.000 0.283 416 T C 0.112 174.946 174.700 0.222 0.000 0.956 416 T CA -0.482 61.784 62.100 0.277 0.000 0.894 416 T CB 0.263 69.226 68.868 0.159 0.000 1.160 416 T HN 0.501 nan 8.240 nan 0.000 0.532 417 K N 0.862 121.386 120.400 0.206 0.000 2.550 417 K HA 0.509 4.828 4.320 -0.002 0.000 0.252 417 K C -2.056 174.676 176.600 0.221 0.000 0.943 417 K CA -0.789 55.572 56.287 0.122 0.000 0.806 417 K CB 1.966 34.494 32.500 0.047 0.000 1.289 417 K HN 0.407 nan 8.250 nan 0.000 0.435 418 W N 0.756 122.029 121.300 -0.045 0.000 3.213 418 W HA 0.644 5.303 4.660 -0.002 0.000 0.318 418 W C -1.715 174.782 176.519 -0.037 0.000 1.248 418 W CA -0.847 56.471 57.345 -0.045 0.000 1.187 418 W CB 0.945 30.377 29.460 -0.046 0.000 1.403 418 W HN 0.438 nan 8.180 nan 0.000 0.556 419 S N 0.805 116.601 115.700 0.160 0.000 2.588 419 S HA 0.747 5.215 4.470 -0.002 0.000 0.275 419 S C -1.141 173.568 174.600 0.182 0.000 1.130 419 S CA -0.722 57.511 58.200 0.054 0.000 0.855 419 S CB 2.417 65.609 63.200 -0.013 0.000 1.116 419 S HN 0.383 nan 8.310 nan 0.000 0.472 420 V N 1.721 121.754 119.914 0.199 0.000 2.588 420 V HA 0.585 4.703 4.120 -0.002 0.000 0.304 420 V C -0.527 175.711 176.094 0.240 0.000 1.042 420 V CA -0.643 61.811 62.300 0.256 0.000 0.877 420 V CB 1.770 33.865 31.823 0.454 0.000 0.996 420 V HN 0.930 nan 8.190 nan 0.000 0.425 421 E N 2.811 123.131 120.200 0.201 0.000 2.410 421 E HA 0.779 5.127 4.350 -0.002 0.000 0.269 421 E C -1.766 175.132 176.600 0.497 0.000 0.937 421 E CA -0.810 55.753 56.400 0.273 0.000 0.793 421 E CB 3.030 32.766 29.700 0.061 0.000 1.314 421 E HN 0.751 nan 8.360 nan 0.000 0.447 422 Y N -2.310 118.296 120.300 0.511 0.000 2.638 422 Y HA 0.790 5.339 4.550 -0.002 0.000 0.335 422 Y C -0.856 175.350 175.900 0.511 0.000 1.155 422 Y CA -0.804 57.650 58.100 0.590 0.000 1.046 422 Y CB 2.019 40.741 38.460 0.437 0.000 1.303 422 Y HN 0.480 nan 8.280 nan 0.000 0.460 423 T N 0.337 115.095 114.554 0.340 0.000 2.843 423 T HA 0.574 4.923 4.350 -0.002 0.000 0.302 423 T C -0.276 174.498 174.700 0.123 0.000 1.232 423 T CA -0.026 62.062 62.100 -0.020 0.000 1.009 423 T CB 1.486 70.096 68.868 -0.430 0.000 1.254 423 T HN 0.997 nan 8.240 nan 0.000 0.504 424 V N 0.366 120.304 119.914 0.041 0.000 3.001 424 V HA 0.287 4.406 4.120 -0.002 0.000 0.228 424 V C 1.710 177.792 176.094 -0.020 0.000 1.204 424 V CA 0.942 63.273 62.300 0.051 0.000 1.247 424 V CB -0.770 31.102 31.823 0.082 0.000 1.093 424 V HN 0.837 nan 8.190 nan 0.000 0.504 425 D N 1.561 121.932 120.400 -0.048 0.000 2.349 425 D HA 0.198 4.837 4.640 -0.002 0.000 0.224 425 D C 1.709 177.940 176.300 -0.116 0.000 1.029 425 D CA 0.785 54.747 54.000 -0.065 0.000 0.879 425 D CB -0.136 40.634 40.800 -0.051 0.000 0.906 425 D HN 0.855 nan 8.370 nan 0.000 0.528 426 G N -0.192 108.494 108.800 -0.190 0.000 2.186 426 G HA2 -0.452 3.507 3.960 -0.002 0.000 0.266 426 G HA3 -0.452 3.507 3.960 -0.002 0.000 0.266 426 G C 1.340 176.077 174.900 -0.272 0.000 0.982 426 G CA 1.192 46.119 45.100 -0.290 0.000 0.670 426 G HN 0.820 nan 8.290 nan 0.000 0.533 427 K N -1.665 118.614 120.400 -0.201 0.000 2.103 427 K HA 0.485 4.804 4.320 -0.002 0.000 0.204 427 K C 1.163 177.654 176.600 -0.181 0.000 1.052 427 K CA 2.396 58.592 56.287 -0.151 0.000 0.945 427 K CB -0.747 31.694 32.500 -0.099 0.000 0.722 427 K HN 2.231 nan 8.250 nan 0.000 0.443 428 N N -1.443 117.111 118.700 -0.243 0.000 2.598 428 N HA 0.501 5.240 4.740 -0.002 0.000 0.263 428 N C -1.518 173.805 175.510 -0.310 0.000 1.254 428 N CA -0.500 52.413 53.050 -0.230 0.000 0.863 428 N CB 0.373 38.800 38.487 -0.099 0.000 1.586 428 N HN 0.400 nan 8.380 nan 0.000 0.491 429 W N 0.787 122.047 121.300 -0.066 0.000 2.304 429 W HA 0.601 5.259 4.660 -0.002 0.000 0.313 429 W C -0.076 176.346 176.519 -0.162 0.000 1.323 429 W CA -0.249 57.038 57.345 -0.097 0.000 1.223 429 W CB 0.471 29.909 29.460 -0.036 0.000 1.237 429 W HN 0.504 nan 8.180 nan 0.000 0.535 430 I N 3.496 124.020 120.570 -0.077 0.000 2.359 430 I HA 0.198 4.366 4.170 -0.002 0.000 0.294 430 I C 0.906 176.940 176.117 -0.138 0.000 0.987 430 I CA -0.500 60.632 61.300 -0.279 0.000 1.225 430 I CB 1.215 38.763 38.000 -0.753 0.000 1.366 430 I HN 0.341 nan 8.210 nan 0.000 0.466 431 T N 4.339 118.907 114.554 0.023 0.000 2.882 431 T HA 0.605 4.954 4.350 -0.002 0.000 0.287 431 T C -0.128 174.707 174.700 0.226 0.000 1.014 431 T CA -0.495 61.674 62.100 0.116 0.000 1.049 431 T CB 0.710 69.626 68.868 0.079 0.000 1.001 431 T HN 0.342 nan 8.240 nan 0.000 0.525 432 I N 3.929 124.648 120.570 0.247 0.000 2.328 432 I HA 0.272 4.441 4.170 -0.002 0.000 0.287 432 I C -1.680 174.519 176.117 0.137 0.000 1.012 432 I CA -2.718 58.730 61.300 0.246 0.000 1.195 432 I CB 2.099 40.270 38.000 0.286 0.000 1.350 432 I HN 0.480 nan 8.210 nan 0.000 0.464 433 P HA -0.181 nan 4.420 nan 0.000 0.216 433 P C 0.754 178.077 177.300 0.039 0.000 1.150 433 P CA 1.399 64.535 63.100 0.060 0.000 0.843 433 P CB 0.268 32.000 31.700 0.054 0.000 0.787 434 E N -1.375 118.859 120.200 0.057 0.000 2.478 434 E HA 0.169 4.518 4.350 -0.002 0.000 0.194 434 E C 1.042 177.658 176.600 0.028 0.000 1.045 434 E CA 0.406 56.835 56.400 0.048 0.000 0.868 434 E CB -0.170 29.576 29.700 0.077 0.000 0.885 434 E HN 0.124 nan 8.360 nan 0.000 0.505 435 A N 0.662 123.500 122.820 0.030 0.000 2.812 435 A HA 0.302 4.621 4.320 -0.002 0.000 0.294 435 A C -0.193 177.332 177.584 -0.099 0.000 1.014 435 A CA -0.487 51.532 52.037 -0.030 0.000 1.024 435 A CB 0.124 19.226 19.000 0.169 0.000 1.162 435 A HN -0.011 nan 8.150 nan 0.000 0.511 436 T N 1.000 115.475 114.554 -0.132 0.000 2.786 436 T HA 0.455 4.804 4.350 -0.002 0.000 0.283 436 T C -0.692 173.885 174.700 -0.205 0.000 0.992 436 T CA -0.189 61.834 62.100 -0.128 0.000 0.954 436 T CB 1.010 69.848 68.868 -0.050 0.000 0.934 436 T HN 0.340 nan 8.240 nan 0.000 0.440 437 D N 1.944 122.208 120.400 -0.226 0.000 2.723 437 D HA -0.116 4.523 4.640 -0.002 0.000 0.236 437 D C 0.192 176.283 176.300 -0.349 0.000 1.138 437 D CA 0.856 54.722 54.000 -0.223 0.000 0.676 437 D CB -0.355 40.369 40.800 -0.126 0.000 1.069 437 D HN 0.320 nan 8.370 nan 0.000 0.430 438 K N 0.288 120.293 120.400 -0.659 0.000 2.276 438 K HA 0.196 4.515 4.320 -0.002 0.000 0.259 438 K C 1.642 177.804 176.600 -0.730 0.000 1.001 438 K CA 0.061 55.788 56.287 -0.933 0.000 0.927 438 K CB 0.931 32.346 32.500 -1.808 0.000 0.969 438 K HN 0.315 nan 8.250 nan 0.000 0.490 439 Q N 0.229 119.705 119.800 -0.541 0.000 2.527 439 Q HA 0.228 4.567 4.340 -0.002 0.000 0.194 439 Q C 0.110 176.043 176.000 -0.112 0.000 0.963 439 Q CA -0.039 55.634 55.803 -0.215 0.000 0.861 439 Q CB 0.153 28.804 28.738 -0.144 0.000 1.051 439 Q HN 0.683 nan 8.270 nan 0.000 0.605 440 A N 0.517 122.957 122.820 -0.634 0.000 2.351 440 A HA 0.347 4.666 4.320 -0.002 0.000 0.257 440 A C 0.535 177.994 177.584 -0.208 0.000 1.087 440 A CA 0.010 51.676 52.037 -0.617 0.000 0.798 440 A CB 0.205 18.506 19.000 -1.164 0.000 1.033 440 A HN 0.404 nan 8.150 nan 0.000 0.488 441 I N 0.654 121.280 120.570 0.093 0.000 3.632 441 I HA 0.323 4.492 4.170 -0.002 0.000 0.246 441 I C 1.777 178.076 176.117 0.303 0.000 1.125 441 I CA 0.781 62.164 61.300 0.140 0.000 1.519 441 I CB -0.811 37.141 38.000 -0.079 0.000 1.555 441 I HN 0.939 nan 8.210 nan 0.000 0.452 442 G N 1.592 110.554 108.800 0.269 0.000 2.614 442 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.303 442 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.303 442 G C 1.006 175.920 174.900 0.023 0.000 1.270 442 G CA 0.993 46.157 45.100 0.108 0.000 0.988 442 G HN 0.581 nan 8.290 nan 0.000 0.551 443 H N 1.632 120.597 119.070 -0.175 0.000 2.353 443 H HA 0.055 4.610 4.556 -0.002 0.000 0.300 443 H C 1.094 176.348 175.328 -0.123 0.000 1.090 443 H CA 1.999 57.867 56.048 -0.301 0.000 1.327 443 H CB 0.074 29.406 29.762 -0.716 0.000 1.383 443 H HN 0.553 nan 8.280 nan 0.000 0.508 444 K N -0.616 119.725 120.400 -0.099 0.000 2.583 444 K HA 0.067 4.386 4.320 -0.002 0.000 0.260 444 K C -2.324 174.313 176.600 0.062 0.000 0.931 444 K CA -0.588 55.622 56.287 -0.128 0.000 0.849 444 K CB 1.810 34.138 32.500 -0.286 0.000 1.347 444 K HN 0.137 nan 8.250 nan 0.000 0.425 445 W N 6.853 128.129 121.300 -0.040 0.000 2.830 445 W HA 0.470 5.129 4.660 -0.002 0.000 0.335 445 W C -1.443 175.140 176.519 0.106 0.000 1.043 445 W CA -0.671 56.712 57.345 0.063 0.000 1.239 445 W CB 1.016 30.593 29.460 0.195 0.000 1.378 445 W HN 0.445 nan 8.180 nan 0.000 0.456 446 I N 5.126 125.666 120.570 -0.050 0.000 2.460 446 I HA 0.433 4.602 4.170 -0.002 0.000 0.298 446 I C -0.309 175.953 176.117 0.241 0.000 0.989 446 I CA -0.995 60.387 61.300 0.137 0.000 1.173 446 I CB 1.947 39.961 38.000 0.024 0.000 1.338 446 I HN -0.110 nan 8.210 nan 0.000 0.456 447 V N 6.266 126.392 119.914 0.353 0.000 2.588 447 V HA 0.489 4.608 4.120 -0.002 0.000 0.304 447 V C -0.230 176.016 176.094 0.253 0.000 1.042 447 V CA -0.703 61.784 62.300 0.310 0.000 0.877 447 V CB 2.098 34.153 31.823 0.388 0.000 0.996 447 V HN 0.669 nan 8.190 nan 0.000 0.425 448 R N 4.338 124.937 120.500 0.164 0.000 2.604 448 R HA 0.919 5.257 4.340 -0.002 0.000 0.287 448 R C -1.299 175.080 176.300 0.130 0.000 0.970 448 R CA -0.693 55.502 56.100 0.159 0.000 0.946 448 R CB 1.901 32.260 30.300 0.099 0.000 1.127 448 R HN 0.677 nan 8.270 nan 0.000 0.473 449 L N -1.459 119.837 121.223 0.122 0.000 2.506 449 L HA 0.711 5.050 4.340 -0.002 0.000 0.257 449 L C -0.596 176.289 176.870 0.026 0.000 0.964 449 L CA -1.258 53.627 54.840 0.075 0.000 0.836 449 L CB 1.840 43.951 42.059 0.087 0.000 1.384 449 L HN 0.627 nan 8.230 nan 0.000 0.410 450 A N 1.707 124.528 122.820 0.002 0.000 2.567 450 A HA 0.506 4.825 4.320 -0.002 0.000 0.240 450 A C -2.180 175.340 177.584 -0.107 0.000 1.053 450 A CA -0.579 51.441 52.037 -0.028 0.000 0.755 450 A CB -1.003 17.988 19.000 -0.016 0.000 0.978 450 A HN 0.628 nan 8.150 nan 0.000 0.507 451 P HA 0.211 nan 4.420 nan 0.000 0.264 451 P C -0.368 176.750 177.300 -0.303 0.000 1.183 451 P CA 0.284 63.266 63.100 -0.196 0.000 0.763 451 P CB 0.495 32.127 31.700 -0.113 0.000 0.807 452 V N -1.468 118.115 119.914 -0.552 0.000 2.962 452 V HA 0.906 5.024 4.120 -0.002 0.000 0.313 452 V C -0.441 175.318 176.094 -0.559 0.000 1.099 452 V CA -1.282 60.633 62.300 -0.641 0.000 0.971 452 V CB 1.412 32.559 31.823 -1.126 0.000 1.028 452 V HN 0.427 nan 8.190 nan 0.000 0.430 453 K N 1.299 121.520 120.400 -0.298 0.000 2.156 453 K HA 0.957 5.276 4.320 -0.002 0.000 0.271 453 K C -0.128 176.482 176.600 0.018 0.000 0.995 453 K CA -0.227 56.000 56.287 -0.101 0.000 0.890 453 K CB 1.396 33.885 32.500 -0.018 0.000 1.073 453 K HN 2.352 nan 8.250 nan 0.000 0.454 454 A N 1.503 124.408 122.820 0.142 0.000 2.455 454 A HA 0.656 4.975 4.320 -0.002 0.000 0.300 454 A C 0.319 178.043 177.584 0.234 0.000 1.040 454 A CA -0.489 51.726 52.037 0.296 0.000 0.697 454 A CB 1.719 21.024 19.000 0.509 0.000 1.265 454 A HN 0.502 nan 8.150 nan 0.000 0.407 455 K N 0.217 120.746 120.400 0.215 0.000 2.313 455 K HA 0.213 4.531 4.320 -0.002 0.000 0.197 455 K C 0.119 176.832 176.600 0.188 0.000 1.061 455 K CA 1.372 57.752 56.287 0.155 0.000 0.980 455 K CB 0.308 32.865 32.500 0.094 0.000 0.888 455 K HN 0.814 nan 8.250 nan 0.000 0.502 456 Q N -0.146 119.810 119.800 0.260 0.000 2.389 456 Q HA 0.467 4.805 4.340 -0.002 0.000 0.277 456 Q C -1.432 174.915 176.000 0.577 0.000 1.082 456 Q CA -0.911 55.114 55.803 0.370 0.000 0.810 456 Q CB 3.081 32.017 28.738 0.330 0.000 1.374 456 Q HN -0.239 nan 8.270 nan 0.000 0.422 457 V N 1.439 121.692 119.914 0.564 0.000 2.588 457 V HA 0.523 4.642 4.120 -0.002 0.000 0.304 457 V C -0.751 175.595 176.094 0.420 0.000 1.042 457 V CA -0.750 61.862 62.300 0.519 0.000 0.877 457 V CB 1.941 33.945 31.823 0.301 0.000 0.996 457 V HN 0.621 nan 8.190 nan 0.000 0.425 458 R N 3.596 124.141 120.500 0.074 0.000 2.387 458 R HA 0.685 5.024 4.340 -0.002 0.000 0.314 458 R C -1.445 174.803 176.300 -0.087 0.000 0.958 458 R CA -0.722 55.224 56.100 -0.256 0.000 0.846 458 R CB 1.453 31.073 30.300 -1.134 0.000 1.147 458 R HN 0.595 nan 8.270 nan 0.000 0.447 459 L N 5.090 126.265 121.223 -0.080 0.000 2.276 459 L HA 0.446 4.785 4.340 -0.002 0.000 0.286 459 L C -0.780 175.990 176.870 -0.166 0.000 1.024 459 L CA -0.181 54.543 54.840 -0.194 0.000 0.826 459 L CB 1.002 42.751 42.059 -0.517 0.000 1.211 459 L HN 0.594 nan 8.230 nan 0.000 0.422 460 R N 6.581 127.030 120.500 -0.085 0.000 2.215 460 R HA 0.442 4.781 4.340 -0.002 0.000 0.336 460 R C -0.916 175.409 176.300 0.041 0.000 0.996 460 R CA -0.886 55.184 56.100 -0.050 0.000 0.847 460 R CB 0.994 31.260 30.300 -0.056 0.000 1.127 460 R HN 0.476 nan 8.270 nan 0.000 0.465 461 I N 4.106 124.695 120.570 0.031 0.000 2.308 461 I HA 0.049 4.217 4.170 -0.002 0.000 0.293 461 I C 1.149 177.307 176.117 0.068 0.000 1.078 461 I CA 0.157 61.507 61.300 0.082 0.000 1.292 461 I CB 0.971 39.020 38.000 0.080 0.000 1.423 461 I HN 0.604 nan 8.210 nan 0.000 0.493 462 Q N 2.413 122.264 119.800 0.086 0.000 2.373 462 Q HA 0.106 4.445 4.340 -0.002 0.000 0.210 462 Q C -0.149 175.879 176.000 0.046 0.000 0.913 462 Q CA 0.535 56.368 55.803 0.050 0.000 0.911 462 Q CB 0.820 29.580 28.738 0.037 0.000 1.040 462 Q HN 0.616 nan 8.270 nan 0.000 0.521 463 D N -2.093 118.346 120.400 0.065 0.000 2.683 463 D HA 0.554 5.193 4.640 -0.002 0.000 0.246 463 D C -1.298 175.044 176.300 0.069 0.000 1.238 463 D CA 0.019 54.050 54.000 0.052 0.000 0.759 463 D CB 1.839 42.663 40.800 0.040 0.000 1.349 463 D HN 0.103 nan 8.370 nan 0.000 0.426 464 G N 0.456 109.284 108.800 0.045 0.000 2.451 464 G HA2 0.308 4.267 3.960 -0.002 0.000 0.292 464 G HA3 0.308 4.267 3.960 -0.002 0.000 0.292 464 G C -0.361 174.547 174.900 0.015 0.000 1.427 464 G CA -0.568 44.559 45.100 0.045 0.000 0.792 464 G HN 0.333 nan 8.290 nan 0.000 0.498 465 K N -0.554 119.851 120.400 0.009 0.000 2.361 465 K HA 0.543 4.862 4.320 -0.002 0.000 0.196 465 K C 0.786 177.380 176.600 -0.009 0.000 1.039 465 K CA 1.020 57.301 56.287 -0.009 0.000 1.001 465 K CB 0.671 33.161 32.500 -0.017 0.000 0.795 465 K HN 0.752 nan 8.250 nan 0.000 0.495 466 A N 0.277 123.094 122.820 -0.004 0.000 2.581 466 A HA 0.383 4.702 4.320 -0.002 0.000 0.290 466 A C -0.799 176.767 177.584 -0.030 0.000 1.119 466 A CA -1.058 50.966 52.037 -0.021 0.000 0.670 466 A CB 0.264 19.247 19.000 -0.028 0.000 1.280 466 A HN 0.309 nan 8.150 nan 0.000 0.425 467 C N 0.360 119.626 119.300 -0.056 0.000 2.665 467 C HA 0.532 4.991 4.460 -0.002 0.000 0.416 467 C C -2.083 172.848 174.990 -0.099 0.000 1.305 467 C CA -1.119 57.851 59.018 -0.081 0.000 1.903 467 C CB -0.656 27.012 27.740 -0.121 0.000 2.704 467 C HN 0.623 nan 8.230 nan 0.000 0.629 468 P HA 0.369 nan 4.420 nan 0.000 0.269 468 P C -0.499 176.685 177.300 -0.194 0.000 1.209 468 P CA 0.569 63.611 63.100 -0.096 0.000 0.776 468 P CB 0.669 32.367 31.700 -0.004 0.000 0.876 469 A N 3.685 126.419 122.820 -0.142 0.000 2.651 469 A HA 0.597 4.916 4.320 -0.002 0.000 0.290 469 A C -0.684 176.801 177.584 -0.164 0.000 1.185 469 A CA -0.466 51.464 52.037 -0.179 0.000 0.746 469 A CB 0.067 18.884 19.000 -0.306 0.000 1.213 469 A HN 0.398 nan 8.150 nan 0.000 0.429 470 I N 2.728 123.302 120.570 0.008 0.000 2.418 470 I HA 0.329 4.498 4.170 -0.002 0.000 0.287 470 I C 0.887 177.105 176.117 0.168 0.000 1.008 470 I CA -0.681 60.663 61.300 0.074 0.000 1.104 470 I CB 1.671 39.774 38.000 0.170 0.000 1.264 470 I HN 0.724 nan 8.210 nan 0.000 0.438 471 H N 3.491 122.642 119.070 0.135 0.000 2.372 471 H HA 0.141 4.696 4.556 -0.002 0.000 0.301 471 H C 0.046 175.473 175.328 0.164 0.000 1.065 471 H CA 1.031 57.177 56.048 0.163 0.000 1.364 471 H CB 0.602 30.404 29.762 0.067 0.000 1.406 471 H HN 0.450 nan 8.280 nan 0.000 0.521 472 T N 0.192 114.910 114.554 0.272 0.000 2.952 472 T HA 0.362 4.711 4.350 -0.002 0.000 0.305 472 T C -1.570 173.283 174.700 0.255 0.000 1.064 472 T CA -0.555 61.676 62.100 0.218 0.000 1.008 472 T CB 1.990 70.939 68.868 0.135 0.000 1.078 472 T HN 0.013 nan 8.240 nan 0.000 0.459 473 F N 1.463 121.442 119.950 0.049 0.000 2.574 473 F HA 0.733 5.259 4.527 -0.002 0.000 0.313 473 F C -0.297 175.430 175.800 -0.121 0.000 1.130 473 F CA -0.178 57.802 58.000 -0.033 0.000 0.936 473 F CB 1.684 40.647 39.000 -0.061 0.000 1.219 473 F HN 0.837 nan 8.300 nan 0.000 0.445 474 G N 3.467 111.757 108.800 -0.850 0.000 2.704 474 G HA2 0.618 4.577 3.960 -0.002 0.000 0.293 474 G HA3 0.618 4.577 3.960 -0.002 0.000 0.293 474 G C -2.104 172.058 174.900 -1.229 0.000 1.421 474 G CA -0.419 44.095 45.100 -0.976 0.000 0.870 474 G HN 1.228 nan 8.290 nan 0.000 0.492 475 V N -1.536 117.526 119.914 -1.419 0.000 2.914 475 V HA 0.983 5.101 4.120 -0.002 0.000 0.314 475 V C -1.254 174.169 176.094 -1.119 0.000 1.084 475 V CA -1.271 60.371 62.300 -1.097 0.000 0.963 475 V CB 1.327 32.340 31.823 -1.350 0.000 1.025 475 V HN 0.848 nan 8.190 nan 0.000 0.432 476 Y N 0.680 120.921 120.300 -0.100 0.000 2.670 476 Y HA 0.786 5.334 4.550 -0.002 0.000 0.334 476 Y C -0.516 175.391 175.900 0.012 0.000 1.185 476 Y CA -1.087 56.972 58.100 -0.068 0.000 1.053 476 Y CB 1.966 40.327 38.460 -0.165 0.000 1.298 476 Y HN 0.715 nan 8.280 nan 0.000 0.459 477 K N 1.358 121.828 120.400 0.116 0.000 2.358 477 K HA 0.365 4.684 4.320 -0.002 0.000 0.260 477 K C -1.162 175.415 176.600 -0.039 0.000 0.956 477 K CA -0.505 55.815 56.287 0.055 0.000 0.834 477 K CB 1.112 33.627 32.500 0.025 0.000 1.102 477 K HN 0.625 nan 8.250 nan 0.000 0.431 478 Q N 1.646 121.438 119.800 -0.013 0.000 2.364 478 Q HA 0.071 4.410 4.340 -0.002 0.000 0.267 478 Q C -0.220 175.670 176.000 -0.183 0.000 0.999 478 Q CA 0.088 55.850 55.803 -0.069 0.000 0.886 478 Q CB 0.943 29.756 28.738 0.125 0.000 1.243 478 Q HN 0.722 nan 8.270 nan 0.000 0.415 479 S N 2.613 118.066 115.700 -0.411 0.000 2.563 479 S HA 0.033 4.502 4.470 -0.002 0.000 0.284 479 S C -1.682 172.672 174.600 -0.410 0.000 1.331 479 S CA -1.162 56.733 58.200 -0.509 0.000 1.047 479 S CB 0.449 63.152 63.200 -0.829 0.000 0.859 479 S HN 0.391 nan 8.310 nan 0.000 0.514 480 P HA -0.040 nan 4.420 nan 0.000 0.222 480 P C 1.420 178.579 177.300 -0.235 0.000 1.147 480 P CA 0.435 63.415 63.100 -0.201 0.000 0.790 480 P CB -0.019 31.589 31.700 -0.153 0.000 0.780 481 V N -1.470 118.207 119.914 -0.394 0.000 2.453 481 V HA -0.216 3.903 4.120 -0.002 0.000 0.252 481 V C 1.284 177.227 176.094 -0.252 0.000 1.068 481 V CA 1.571 63.637 62.300 -0.390 0.000 1.070 481 V CB -0.979 30.484 31.823 -0.599 0.000 0.664 481 V HN -0.030 nan 8.190 nan 0.000 0.461 482 F N 0.000 119.799 119.950 -0.252 0.000 2.286 482 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 482 F CA 0.000 57.861 58.000 -0.232 0.000 1.383 482 F CB 0.000 38.725 39.000 -0.459 0.000 1.145 482 F HN 0.000 nan 8.300 nan 0.000 0.574