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 1rus_1_B DATA FIRST_RESID 3 DATA SEQUENCE QSSRYVNLAL KEEDLIAGGE HVLCAYIMKP KAGYGYVATA AHFAAESSTG DATA SEQUENCE TXXXXXXXXX XXXGVDALVY EVDEARELTK IAYPVALFDR NITDGKAMIA DATA SEQUENCE SFLTLTMGNN QGMGDVEYAK MHDFYVPEAY RALFDGPSVN ISALWKVLGR DATA SEQUENCE PEVDGGLVVG TIIKPKLGLR PKPFAEACHA FWLGGDFIKN DEPQGNQPFA DATA SEQUENCE PLRDTIALVA DAMRRAQDET GEAKLFSANI TADDPFEIIA RGEYVLETFG DATA SEQUENCE ENASHVALLV DGYVAGAAAI TTARRRFPDN FLHYHRAGHG AVTSPQSKRG DATA SEQUENCE YTAFVHCKMA RLQGASGIHT GTMXXXXXXX XSSDRAIAYM LTQDEAQGPF DATA SEQUENCE YRQSWGGMKA CTPIISGGMN ALRMPGFFEN LGNANVILTA GGGAFGHIDG DATA SEQUENCE PVAGARSLRQ AWQAWRDGVP VLDYAREHKE LARAFESFPG DADQIYPGWR DATA SEQUENCE KALGV 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.106 176.000 0.177 0.000 1.003 3 Q CA 0.000 55.912 55.803 0.181 0.000 1.022 3 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 4 S N 0.434 116.213 115.700 0.133 0.000 3.216 4 S HA -0.335 4.136 4.470 0.002 0.000 0.544 4 S C 1.372 176.034 174.600 0.103 0.000 2.376 4 S CA 2.440 60.700 58.200 0.100 0.000 3.833 4 S CB -1.051 62.183 63.200 0.058 0.000 1.713 4 S HN 0.708 nan 8.310 nan 0.000 1.257 5 S N 0.335 116.071 115.700 0.060 0.000 2.793 5 S HA -0.433 4.038 4.470 0.002 0.000 0.357 5 S C 1.615 176.217 174.600 0.003 0.000 1.447 5 S CA 2.817 61.036 58.200 0.032 0.000 1.077 5 S CB -1.076 62.135 63.200 0.018 0.000 1.075 5 S HN 0.809 nan 8.310 nan 0.000 0.454 6 R N 0.512 121.005 120.500 -0.012 0.000 2.092 6 R HA -0.094 4.248 4.340 0.002 0.000 0.226 6 R C 1.937 178.090 176.300 -0.244 0.000 1.140 6 R CA 1.978 57.982 56.100 -0.160 0.000 0.910 6 R CB -0.591 29.571 30.300 -0.229 0.000 0.822 6 R HN 0.488 nan 8.270 nan 0.000 0.433 7 Y N -0.211 120.090 120.300 0.003 0.000 2.639 7 Y HA 0.111 4.662 4.550 0.002 0.000 0.297 7 Y C 0.308 176.212 175.900 0.007 0.000 1.151 7 Y CA -0.003 58.097 58.100 0.000 0.000 1.335 7 Y CB 0.297 38.754 38.460 -0.005 0.000 0.994 7 Y HN -0.077 nan 8.280 nan 0.000 0.548 8 V N 0.335 120.318 119.914 0.115 0.000 2.769 8 V HA 0.331 4.452 4.120 0.002 0.000 0.312 8 V C -0.410 175.719 176.094 0.058 0.000 1.058 8 V CA -0.984 61.368 62.300 0.085 0.000 0.952 8 V CB 1.998 33.865 31.823 0.074 0.000 1.019 8 V HN 0.302 nan 8.190 nan 0.000 0.445 9 N N 2.724 121.463 118.700 0.065 0.000 3.560 9 N HA 0.126 4.868 4.740 0.002 0.000 0.183 9 N C -0.941 174.617 175.510 0.080 0.000 1.495 9 N CA -0.477 52.608 53.050 0.057 0.000 0.793 9 N CB 0.363 38.877 38.487 0.046 0.000 1.681 9 N HN 0.406 nan 8.380 nan 0.000 0.667 10 L N 1.981 123.242 121.223 0.063 0.000 2.777 10 L HA 0.324 4.665 4.340 0.002 0.000 0.244 10 L C 1.452 178.359 176.870 0.061 0.000 1.235 10 L CA 0.636 55.514 54.840 0.065 0.000 1.062 10 L CB -0.449 41.634 42.059 0.039 0.000 1.340 10 L HN 0.631 nan 8.230 nan 0.000 0.439 11 A N -1.311 121.544 122.820 0.059 0.000 2.508 11 A HA 0.372 4.694 4.320 0.002 0.000 0.250 11 A C 0.629 178.239 177.584 0.043 0.000 1.208 11 A CA -0.269 51.794 52.037 0.044 0.000 0.960 11 A CB 0.178 19.195 19.000 0.029 0.000 1.099 11 A HN 0.204 nan 8.150 nan 0.000 0.542 12 L N 1.113 122.373 121.223 0.063 0.000 2.331 12 L HA 0.304 4.645 4.340 0.002 0.000 0.278 12 L C -0.003 176.911 176.870 0.074 0.000 1.106 12 L CA -0.189 54.676 54.840 0.041 0.000 0.824 12 L CB 1.224 43.299 42.059 0.026 0.000 1.142 12 L HN 0.134 nan 8.230 nan 0.000 0.443 13 K N 1.847 122.262 120.400 0.025 0.000 2.159 13 K HA 0.135 4.456 4.320 0.002 0.000 0.266 13 K C 0.672 177.275 176.600 0.006 0.000 0.975 13 K CA -0.431 55.885 56.287 0.048 0.000 0.865 13 K CB 1.799 34.316 32.500 0.028 0.000 1.087 13 K HN 0.482 nan 8.250 nan 0.000 0.446 14 E N 1.835 122.083 120.200 0.080 0.000 2.153 14 E HA -0.224 4.127 4.350 0.002 0.000 0.194 14 E C 0.454 177.046 176.600 -0.012 0.000 0.988 14 E CA 1.493 57.926 56.400 0.055 0.000 0.811 14 E CB 0.387 30.256 29.700 0.282 0.000 0.746 14 E HN 0.526 nan 8.360 nan 0.000 0.466 15 E N 0.905 121.107 120.200 0.004 0.000 2.077 15 E HA -0.185 4.167 4.350 0.002 0.000 0.193 15 E C 1.765 178.348 176.600 -0.028 0.000 0.989 15 E CA 1.344 57.736 56.400 -0.012 0.000 0.800 15 E CB -0.118 29.584 29.700 0.003 0.000 0.746 15 E HN 0.250 nan 8.360 nan 0.000 0.452 16 D N 0.538 120.918 120.400 -0.034 0.000 2.084 16 D HA -0.114 4.528 4.640 0.002 0.000 0.194 16 D C 2.016 178.276 176.300 -0.067 0.000 0.990 16 D CA 0.994 54.970 54.000 -0.040 0.000 0.826 16 D CB -0.153 40.625 40.800 -0.037 0.000 0.971 16 D HN 0.172 nan 8.370 nan 0.000 0.453 17 L N 0.611 121.749 121.223 -0.142 0.000 2.201 17 L HA -0.075 4.266 4.340 0.002 0.000 0.212 17 L C 2.511 179.353 176.870 -0.047 0.000 1.105 17 L CA 0.400 55.123 54.840 -0.195 0.000 0.775 17 L CB -0.246 41.558 42.059 -0.426 0.000 0.913 17 L HN 0.021 nan 8.230 nan 0.000 0.440 18 I N 0.185 120.729 120.570 -0.044 0.000 2.193 18 I HA -0.238 3.934 4.170 0.002 0.000 0.240 18 I C 2.911 179.081 176.117 0.088 0.000 1.084 18 I CA 1.048 62.348 61.300 -0.000 0.000 1.365 18 I CB -0.539 37.361 38.000 -0.166 0.000 1.064 18 I HN 0.205 nan 8.210 nan 0.000 0.410 19 A N 1.212 124.055 122.820 0.039 0.000 1.903 19 A HA -0.244 4.078 4.320 0.002 0.000 0.219 19 A C 2.391 180.012 177.584 0.061 0.000 1.191 19 A CA 2.438 54.502 52.037 0.044 0.000 0.638 19 A CB -1.571 17.440 19.000 0.020 0.000 0.823 19 A HN 0.503 nan 8.150 nan 0.000 0.451 20 G N -1.633 107.206 108.800 0.065 0.000 2.403 20 G HA2 0.285 4.247 3.960 0.002 0.000 0.216 20 G HA3 0.285 4.247 3.960 0.002 0.000 0.216 20 G C 1.308 176.273 174.900 0.108 0.000 1.154 20 G CA 0.718 45.867 45.100 0.082 0.000 0.784 20 G HN 1.800 nan 8.290 nan 0.000 0.538 21 G N 0.757 109.642 108.800 0.142 0.000 2.350 21 G HA2 -0.188 3.774 3.960 0.002 0.000 0.298 21 G HA3 -0.188 3.774 3.960 0.002 0.000 0.298 21 G C 0.298 175.285 174.900 0.144 0.000 1.037 21 G CA 0.695 45.893 45.100 0.164 0.000 1.074 21 G HN 0.976 nan 8.290 nan 0.000 0.511 22 E N -0.501 119.807 120.200 0.181 0.000 3.254 22 E HA 0.257 4.609 4.350 0.002 0.000 0.184 22 E C -0.358 176.327 176.600 0.142 0.000 0.967 22 E CA -0.740 55.742 56.400 0.137 0.000 1.311 22 E CB 0.660 30.417 29.700 0.095 0.000 1.071 22 E HN 0.581 nan 8.360 nan 0.000 0.456 23 H N 0.008 119.141 119.070 0.106 0.000 3.099 23 H HA 0.203 4.760 4.556 0.002 0.000 0.342 23 H C -1.084 174.354 175.328 0.182 0.000 1.054 23 H CA -0.700 55.428 56.048 0.133 0.000 1.328 23 H CB 2.374 32.182 29.762 0.077 0.000 1.876 23 H HN -0.038 nan 8.280 nan 0.000 0.495 24 V N 5.326 125.452 119.914 0.354 0.000 2.488 24 V HA 0.195 4.316 4.120 0.002 0.000 0.277 24 V C 0.367 176.713 176.094 0.420 0.000 1.046 24 V CA -0.254 62.239 62.300 0.321 0.000 0.986 24 V CB 0.854 32.829 31.823 0.253 0.000 0.989 24 V HN 0.379 nan 8.190 nan 0.000 0.475 25 L N 4.899 126.315 121.223 0.321 0.000 2.329 25 L HA 0.656 4.998 4.340 0.002 0.000 0.279 25 L C -0.526 176.513 176.870 0.281 0.000 1.014 25 L CA -0.284 54.745 54.840 0.316 0.000 0.814 25 L CB 1.701 43.846 42.059 0.143 0.000 1.257 25 L HN 0.583 nan 8.230 nan 0.000 0.424 26 C N 1.833 121.430 119.300 0.495 0.000 2.667 26 C HA 0.937 5.398 4.460 0.002 0.000 0.323 26 C C 0.220 175.435 174.990 0.376 0.000 1.214 26 C CA -0.737 58.506 59.018 0.375 0.000 1.721 26 C CB 1.587 29.432 27.740 0.175 0.000 2.275 26 C HN 0.909 nan 8.230 nan 0.000 0.491 27 A N 1.231 124.170 122.820 0.199 0.000 2.374 27 A HA 0.862 5.183 4.320 0.002 0.000 0.305 27 A C -1.602 175.930 177.584 -0.087 0.000 1.053 27 A CA -0.308 51.752 52.037 0.038 0.000 0.726 27 A CB 0.627 19.478 19.000 -0.249 0.000 1.229 27 A HN 0.824 nan 8.150 nan 0.000 0.431 28 Y N 0.707 121.002 120.300 -0.009 0.000 2.602 28 Y HA 0.676 5.227 4.550 0.002 0.000 0.342 28 Y C -0.335 175.509 175.900 -0.094 0.000 1.029 28 Y CA -0.997 57.112 58.100 0.015 0.000 1.080 28 Y CB 1.974 40.446 38.460 0.020 0.000 1.284 28 Y HN 0.471 nan 8.280 nan 0.000 0.485 29 I N 3.566 124.188 120.570 0.086 0.000 2.359 29 I HA 0.372 4.543 4.170 0.002 0.000 0.284 29 I C -0.629 175.604 176.117 0.193 0.000 1.018 29 I CA -0.455 60.864 61.300 0.032 0.000 1.173 29 I CB 0.635 38.500 38.000 -0.225 0.000 1.326 29 I HN 0.535 nan 8.210 nan 0.000 0.462 30 M N 7.159 126.864 119.600 0.175 0.000 2.484 30 M HA 0.520 5.002 4.480 0.002 0.000 0.289 30 M C -2.064 174.290 176.300 0.090 0.000 1.206 30 M CA -0.687 54.659 55.300 0.078 0.000 0.892 30 M CB 2.490 34.927 32.600 -0.272 0.000 1.712 30 M HN 0.427 nan 8.290 nan 0.000 0.462 31 K N 4.884 125.192 120.400 -0.153 0.000 2.541 31 K HA 0.599 4.920 4.320 0.002 0.000 0.250 31 K C -2.924 173.511 176.600 -0.275 0.000 0.950 31 K CA -1.457 54.737 56.287 -0.155 0.000 0.805 31 K CB 2.668 34.967 32.500 -0.335 0.000 1.166 31 K HN 0.404 nan 8.250 nan 0.000 0.430 32 P HA 0.110 nan 4.420 nan 0.000 0.272 32 P C -0.807 176.462 177.300 -0.051 0.000 1.240 32 P CA -0.331 62.681 63.100 -0.146 0.000 0.791 32 P CB 0.857 32.490 31.700 -0.111 0.000 0.978 33 K N 0.455 120.879 120.400 0.040 0.000 2.148 33 K HA 0.493 4.814 4.320 0.002 0.000 0.239 33 K C 1.330 178.056 176.600 0.211 0.000 1.018 33 K CA 0.111 56.464 56.287 0.110 0.000 0.923 33 K CB 0.183 32.764 32.500 0.135 0.000 1.117 33 K HN 0.445 nan 8.250 nan 0.000 0.477 34 A N 0.703 123.588 122.820 0.107 0.000 2.710 34 A HA -0.275 4.046 4.320 0.002 0.000 0.309 34 A C 0.921 178.481 177.584 -0.039 0.000 4.150 34 A CA 2.353 54.403 52.037 0.022 0.000 0.983 34 A CB -2.011 16.976 19.000 -0.021 0.000 0.655 34 A HN 0.945 nan 8.150 nan 0.000 0.407 35 G N -2.844 105.846 108.800 -0.185 0.000 3.594 35 G HA2 0.528 4.489 3.960 0.002 0.000 0.295 35 G HA3 0.528 4.489 3.960 0.002 0.000 0.295 35 G C -0.887 173.848 174.900 -0.276 0.000 1.576 35 G CA -0.058 44.944 45.100 -0.163 0.000 0.661 35 G HN 0.553 nan 8.290 nan 0.000 0.452 36 Y N 0.665 120.956 120.300 -0.016 0.000 2.409 36 Y HA 0.594 5.146 4.550 0.002 0.000 0.343 36 Y C 1.079 176.971 175.900 -0.014 0.000 0.973 36 Y CA -0.765 57.321 58.100 -0.023 0.000 1.064 36 Y CB 2.258 40.696 38.460 -0.036 0.000 1.207 36 Y HN 0.512 nan 8.280 nan 0.000 0.452 37 G N 1.455 110.342 108.800 0.146 0.000 2.484 37 G HA2 -0.119 3.843 3.960 0.002 0.000 0.235 37 G HA3 -0.119 3.843 3.960 0.002 0.000 0.235 37 G C 0.172 175.119 174.900 0.079 0.000 1.282 37 G CA 0.081 45.240 45.100 0.099 0.000 0.857 37 G HN 0.826 nan 8.290 nan 0.000 0.571 38 Y N 2.049 122.351 120.300 0.004 0.000 2.079 38 Y HA -0.187 4.364 4.550 0.002 0.000 0.267 38 Y C 2.924 178.804 175.900 -0.033 0.000 1.104 38 Y CA 2.142 60.226 58.100 -0.027 0.000 1.086 38 Y CB -0.608 37.828 38.460 -0.039 0.000 0.989 38 Y HN 0.221 nan 8.280 nan 0.000 0.477 39 V N 0.703 120.681 119.914 0.107 0.000 2.357 39 V HA -0.462 3.659 4.120 0.002 0.000 0.257 39 V C 2.529 178.600 176.094 -0.038 0.000 1.082 39 V CA 2.024 64.338 62.300 0.024 0.000 1.078 39 V CB -1.738 30.124 31.823 0.065 0.000 0.663 39 V HN 0.636 nan 8.190 nan 0.000 0.455 40 A N -0.374 122.432 122.820 -0.024 0.000 1.883 40 A HA -0.259 4.062 4.320 0.002 0.000 0.217 40 A C 2.391 179.953 177.584 -0.035 0.000 1.186 40 A CA 2.669 54.701 52.037 -0.009 0.000 0.624 40 A CB -1.071 17.944 19.000 0.025 0.000 0.822 40 A HN 0.534 nan 8.150 nan 0.000 0.444 41 T N 0.144 114.633 114.554 -0.109 0.000 2.833 41 T HA 0.039 4.390 4.350 0.002 0.000 0.269 41 T C 2.070 176.641 174.700 -0.216 0.000 1.054 41 T CA 1.508 63.506 62.100 -0.170 0.000 1.135 41 T CB -0.312 68.387 68.868 -0.282 0.000 0.869 41 T HN 0.593 nan 8.240 nan 0.000 0.466 42 A N 1.008 123.661 122.820 -0.278 0.000 1.935 42 A HA 0.503 4.825 4.320 0.002 0.000 0.214 42 A C 2.556 180.071 177.584 -0.114 0.000 1.178 42 A CA 1.167 53.029 52.037 -0.293 0.000 0.640 42 A CB -0.784 18.025 19.000 -0.318 0.000 0.825 42 A HN 0.472 nan 8.150 nan 0.000 0.447 43 A N -1.154 121.627 122.820 -0.065 0.000 1.930 43 A HA -0.084 4.238 4.320 0.002 0.000 0.215 43 A C 2.053 179.587 177.584 -0.084 0.000 1.176 43 A CA 1.477 53.517 52.037 0.005 0.000 0.632 43 A CB -0.857 18.183 19.000 0.067 0.000 0.819 43 A HN 0.786 nan 8.150 nan 0.000 0.445 44 H N -2.181 116.791 119.070 -0.163 0.000 2.284 44 H HA -0.132 4.425 4.556 0.002 0.000 0.304 44 H C 2.009 177.225 175.328 -0.188 0.000 1.069 44 H CA 1.631 57.553 56.048 -0.210 0.000 1.327 44 H CB -0.352 29.309 29.762 -0.169 0.000 1.387 44 H HN 0.399 nan 8.280 nan 0.000 0.498 45 F N 1.732 121.410 119.950 -0.455 0.000 2.147 45 F HA -0.279 4.250 4.527 0.002 0.000 0.301 45 F C 2.622 178.214 175.800 -0.347 0.000 1.084 45 F CA 1.688 59.422 58.000 -0.443 0.000 1.268 45 F CB -0.514 38.240 39.000 -0.411 0.000 1.009 45 F HN 0.314 nan 8.300 nan 0.000 0.486 46 A N -0.044 122.722 122.820 -0.090 0.000 1.877 46 A HA -0.063 4.258 4.320 0.002 0.000 0.216 46 A C 2.405 179.796 177.584 -0.321 0.000 1.186 46 A CA 1.810 53.765 52.037 -0.136 0.000 0.620 46 A CB -1.509 17.483 19.000 -0.014 0.000 0.822 46 A HN 0.476 nan 8.150 nan 0.000 0.443 47 A N -0.494 121.900 122.820 -0.709 0.000 1.841 47 A HA -0.104 4.217 4.320 0.002 0.000 0.214 47 A C 1.951 179.313 177.584 -0.370 0.000 1.195 47 A CA 2.039 53.534 52.037 -0.903 0.000 0.611 47 A CB -0.644 17.731 19.000 -1.042 0.000 0.835 47 A HN 0.470 nan 8.150 nan 0.000 0.443 48 E N 0.364 120.365 120.200 -0.332 0.000 2.007 48 E HA -0.138 4.214 4.350 0.002 0.000 0.203 48 E C 2.380 178.826 176.600 -0.256 0.000 1.020 48 E CA 1.715 57.943 56.400 -0.288 0.000 0.845 48 E CB -0.437 29.045 29.700 -0.363 0.000 0.779 48 E HN 0.573 nan 8.360 nan 0.000 0.466 49 S N 0.595 116.127 115.700 -0.280 0.000 2.460 49 S HA -0.324 4.147 4.470 0.002 0.000 0.241 49 S C 2.000 176.564 174.600 -0.061 0.000 1.051 49 S CA 2.110 60.230 58.200 -0.133 0.000 1.223 49 S CB -1.399 61.813 63.200 0.019 0.000 1.160 49 S HN 0.522 nan 8.310 nan 0.000 0.424 50 S N 2.110 117.802 115.700 -0.013 0.000 2.532 50 S HA -0.215 4.256 4.470 0.002 0.000 0.254 50 S C 1.983 176.580 174.600 -0.004 0.000 1.196 50 S CA 2.279 60.482 58.200 0.004 0.000 1.786 50 S CB -1.511 61.729 63.200 0.066 0.000 1.079 50 S HN 0.807 nan 8.310 nan 0.000 0.389 51 T N -3.358 111.233 114.554 0.062 0.000 3.587 51 T HA 0.604 4.955 4.350 0.002 0.000 0.221 51 T C 1.841 176.573 174.700 0.053 0.000 0.921 51 T CA 1.021 63.160 62.100 0.066 0.000 1.426 51 T CB -0.492 68.437 68.868 0.101 0.000 1.340 51 T HN 1.711 nan 8.240 nan 0.000 0.423 52 G N 1.300 110.180 108.800 0.134 0.000 2.475 52 G HA2 -0.104 3.857 3.960 0.002 0.000 0.209 52 G HA3 -0.104 3.857 3.960 0.002 0.000 0.209 52 G C 0.899 175.870 174.900 0.119 0.000 1.127 52 G CA 0.813 45.945 45.100 0.053 0.000 0.681 52 G HN 2.041 nan 8.290 nan 0.000 0.517 67 V N 0.506 120.373 119.914 -0.079 0.000 3.165 67 V HA 0.314 4.435 4.120 0.002 0.000 0.231 67 V C -0.135 175.928 176.094 -0.051 0.000 1.365 67 V CA 0.538 62.794 62.300 -0.073 0.000 1.286 67 V CB 1.027 32.811 31.823 -0.065 0.000 1.081 67 V HN 0.375 nan 8.190 nan 0.000 0.477 68 D N 1.400 121.775 120.400 -0.042 0.000 2.345 68 D HA 0.544 5.185 4.640 0.002 0.000 0.247 68 D C 0.087 176.403 176.300 0.027 0.000 1.108 68 D CA 0.482 54.473 54.000 -0.015 0.000 0.894 68 D CB 1.587 42.288 40.800 -0.166 0.000 1.203 68 D HN 0.380 nan 8.370 nan 0.000 0.430 69 A N 3.124 126.010 122.820 0.110 0.000 2.289 69 A HA 0.512 4.833 4.320 0.002 0.000 0.298 69 A C -0.450 177.194 177.584 0.100 0.000 1.208 69 A CA -0.523 51.508 52.037 -0.011 0.000 0.845 69 A CB 0.145 18.984 19.000 -0.268 0.000 1.125 69 A HN 0.558 nan 8.150 nan 0.000 0.517 70 L N 3.732 124.994 121.223 0.066 0.000 2.280 70 L HA 0.295 4.636 4.340 0.002 0.000 0.287 70 L C -0.380 176.582 176.870 0.154 0.000 1.023 70 L CA -0.861 54.047 54.840 0.113 0.000 0.819 70 L CB 1.652 43.776 42.059 0.108 0.000 1.212 70 L HN 0.426 nan 8.230 nan 0.000 0.420 71 V N 4.493 124.484 119.914 0.128 0.000 2.450 71 V HA -0.129 3.993 4.120 0.002 0.000 0.281 71 V C 0.498 176.667 176.094 0.125 0.000 1.019 71 V CA 0.323 62.678 62.300 0.092 0.000 1.062 71 V CB -0.060 31.783 31.823 0.034 0.000 0.979 71 V HN 0.705 nan 8.190 nan 0.000 0.477 72 Y N 2.007 122.335 120.300 0.047 0.000 2.467 72 Y HA 0.608 5.159 4.550 0.003 0.000 0.250 72 Y C 0.498 176.422 175.900 0.040 0.000 1.155 72 Y CA -0.667 57.455 58.100 0.036 0.000 1.249 72 Y CB 0.409 38.883 38.460 0.024 0.000 1.146 72 Y HN 0.561 nan 8.280 nan 0.000 0.524 73 E N 0.887 120.840 120.200 -0.413 0.000 2.406 73 E HA 0.508 4.859 4.350 0.002 0.000 0.297 73 E C -2.082 174.398 176.600 -0.201 0.000 0.917 73 E CA -0.407 55.820 56.400 -0.289 0.000 0.795 73 E CB 2.649 32.131 29.700 -0.363 0.000 1.285 73 E HN 0.038 nan 8.360 nan 0.000 0.400 74 V N 2.745 122.604 119.914 -0.092 0.000 2.962 74 V HA 0.569 4.690 4.120 0.002 0.000 0.313 74 V C -1.002 175.048 176.094 -0.074 0.000 1.099 74 V CA -0.624 61.663 62.300 -0.022 0.000 0.971 74 V CB 2.200 34.067 31.823 0.075 0.000 1.028 74 V HN 0.691 nan 8.190 nan 0.000 0.430 75 D N 1.517 121.833 120.400 -0.141 0.000 2.300 75 D HA 0.162 4.804 4.640 0.002 0.000 0.218 75 D C 0.687 176.732 176.300 -0.425 0.000 1.326 75 D CA -0.288 53.593 54.000 -0.200 0.000 0.942 75 D CB 1.368 42.091 40.800 -0.128 0.000 1.495 75 D HN 0.620 nan 8.370 nan 0.000 0.545 76 E N 2.115 121.973 120.200 -0.570 0.000 2.158 76 E HA -0.047 4.304 4.350 0.002 0.000 0.191 76 E C 1.492 177.781 176.600 -0.518 0.000 0.982 76 E CA 0.742 56.572 56.400 -0.950 0.000 0.823 76 E CB -0.144 29.232 29.700 -0.540 0.000 0.766 76 E HN 0.346 nan 8.360 nan 0.000 0.468 77 A N 1.970 124.616 122.820 -0.291 0.000 1.897 77 A HA -0.045 4.276 4.320 0.002 0.000 0.215 77 A C 2.289 179.793 177.584 -0.132 0.000 1.181 77 A CA 1.016 52.956 52.037 -0.161 0.000 0.620 77 A CB -0.312 18.623 19.000 -0.108 0.000 0.821 77 A HN 0.041 nan 8.150 nan 0.000 0.443 78 R N -1.190 119.226 120.500 -0.140 0.000 2.246 78 R HA 0.082 4.423 4.340 0.002 0.000 0.199 78 R C -0.442 175.816 176.300 -0.070 0.000 0.984 78 R CA 0.617 56.669 56.100 -0.081 0.000 1.015 78 R CB 0.019 30.285 30.300 -0.056 0.000 0.930 78 R HN 0.621 nan 8.270 nan 0.000 0.475 79 E N 0.133 120.239 120.200 -0.156 0.000 2.267 79 E HA -0.177 4.174 4.350 0.002 0.000 0.237 79 E C -1.603 174.998 176.600 0.000 0.000 1.170 79 E CA 0.068 56.423 56.400 -0.074 0.000 0.704 79 E CB -1.000 28.748 29.700 0.080 0.000 1.234 79 E HN 0.026 nan 8.360 nan 0.000 0.397 80 L N 1.087 122.269 121.223 -0.069 0.000 2.376 80 L HA 0.499 4.841 4.340 0.002 0.000 0.275 80 L C -0.665 176.228 176.870 0.039 0.000 0.987 80 L CA -0.025 54.796 54.840 -0.032 0.000 0.828 80 L CB 2.030 44.013 42.059 -0.127 0.000 1.249 80 L HN 0.041 nan 8.230 nan 0.000 0.409 81 T N 3.778 118.350 114.554 0.029 0.000 2.812 81 T HA 0.545 4.896 4.350 0.002 0.000 0.282 81 T C -0.738 173.973 174.700 0.018 0.000 0.990 81 T CA -0.773 61.322 62.100 -0.007 0.000 0.960 81 T CB 1.391 70.169 68.868 -0.151 0.000 0.948 81 T HN 0.388 nan 8.240 nan 0.000 0.438 82 K N 2.884 123.233 120.400 -0.085 0.000 2.471 82 K HA 0.665 4.987 4.320 0.002 0.000 0.252 82 K C -1.180 175.356 176.600 -0.106 0.000 0.938 82 K CA -0.614 55.599 56.287 -0.123 0.000 0.796 82 K CB 2.006 34.181 32.500 -0.543 0.000 1.161 82 K HN 0.496 nan 8.250 nan 0.000 0.425 83 I N 1.570 122.322 120.570 0.305 0.000 2.582 83 I HA 0.391 4.563 4.170 0.002 0.000 0.292 83 I C -0.643 175.770 176.117 0.493 0.000 1.066 83 I CA -0.865 60.640 61.300 0.342 0.000 1.053 83 I CB 2.241 40.313 38.000 0.120 0.000 1.241 83 I HN 0.595 nan 8.210 nan 0.000 0.421 84 A N 5.818 128.847 122.820 0.349 0.000 2.412 84 A HA 0.607 4.928 4.320 0.002 0.000 0.334 84 A C -1.332 176.408 177.584 0.259 0.000 1.419 84 A CA -0.211 51.998 52.037 0.286 0.000 0.930 84 A CB -0.271 18.784 19.000 0.092 0.000 1.149 84 A HN 0.560 nan 8.150 nan 0.000 0.515 85 Y N 3.261 123.739 120.300 0.296 0.000 2.350 85 Y HA 0.369 4.921 4.550 0.002 0.000 0.340 85 Y C -2.094 173.850 175.900 0.073 0.000 1.006 85 Y CA -2.318 55.873 58.100 0.152 0.000 1.166 85 Y CB 0.854 39.429 38.460 0.192 0.000 1.168 85 Y HN 0.499 nan 8.280 nan 0.000 0.502 86 P HA -0.060 nan 4.420 nan 0.000 0.269 86 P C 0.829 178.103 177.300 -0.044 0.000 1.209 86 P CA -0.044 62.920 63.100 -0.227 0.000 0.776 86 P CB 0.901 32.429 31.700 -0.286 0.000 0.876 87 V N -0.376 119.532 119.914 -0.010 0.000 3.305 87 V HA -0.049 4.072 4.120 0.002 0.000 0.269 87 V C 1.779 177.889 176.094 0.026 0.000 1.157 87 V CA 1.604 63.934 62.300 0.049 0.000 1.157 87 V CB -1.794 30.013 31.823 -0.027 0.000 0.772 87 V HN 0.495 nan 8.190 nan 0.000 0.498 88 A N 0.585 123.379 122.820 -0.044 0.000 1.968 88 A HA 0.141 4.463 4.320 0.002 0.000 0.217 88 A C 2.151 179.683 177.584 -0.086 0.000 1.169 88 A CA 1.481 53.486 52.037 -0.053 0.000 0.638 88 A CB -0.442 18.517 19.000 -0.068 0.000 0.812 88 A HN 0.538 nan 8.150 nan 0.000 0.446 89 L N -1.370 119.734 121.223 -0.198 0.000 2.275 89 L HA -0.007 4.334 4.340 0.002 0.000 0.215 89 L C 0.002 176.661 176.870 -0.351 0.000 1.119 89 L CA 0.296 54.936 54.840 -0.333 0.000 0.790 89 L CB -0.344 41.386 42.059 -0.548 0.000 0.919 89 L HN 0.325 nan 8.230 nan 0.000 0.443 90 F N 0.415 120.311 119.950 -0.091 0.000 2.424 90 F HA 0.112 4.640 4.527 0.002 0.000 0.356 90 F C 0.726 176.511 175.800 -0.025 0.000 1.110 90 F CA -0.994 56.962 58.000 -0.074 0.000 1.161 90 F CB 0.514 39.391 39.000 -0.206 0.000 1.115 90 F HN -0.098 nan 8.300 nan 0.000 0.507 91 D N 3.861 124.364 120.400 0.172 0.000 2.358 91 D HA 0.370 5.011 4.640 0.002 0.000 0.244 91 D C -0.395 175.956 176.300 0.085 0.000 1.163 91 D CA -0.264 53.790 54.000 0.090 0.000 0.945 91 D CB 0.762 41.599 40.800 0.062 0.000 1.152 91 D HN 0.648 nan 8.370 nan 0.000 0.451 92 R N 1.013 121.535 120.500 0.037 0.000 2.710 92 R HA 0.415 4.756 4.340 0.002 0.000 0.270 92 R C -0.853 175.441 176.300 -0.010 0.000 1.021 92 R CA -0.951 55.150 56.100 0.001 0.000 0.889 92 R CB 0.216 30.520 30.300 0.006 0.000 1.243 92 R HN 0.193 nan 8.270 nan 0.000 0.464 93 N N 1.267 119.950 118.700 -0.029 0.000 2.395 93 N HA 0.036 4.777 4.740 0.002 0.000 0.246 93 N C 1.192 176.692 175.510 -0.016 0.000 1.246 93 N CA -0.015 53.020 53.050 -0.024 0.000 0.879 93 N CB 0.640 39.105 38.487 -0.038 0.000 1.098 93 N HN 0.711 nan 8.380 nan 0.000 0.444 94 I N -1.871 118.693 120.570 -0.011 0.000 3.030 94 I HA -0.047 4.125 4.170 0.002 0.000 0.270 94 I C 1.436 177.547 176.117 -0.009 0.000 1.211 94 I CA 0.563 61.858 61.300 -0.007 0.000 1.479 94 I CB -0.307 37.690 38.000 -0.004 0.000 1.105 94 I HN 0.435 nan 8.210 nan 0.000 0.447 95 T N -1.213 113.334 114.554 -0.012 0.000 2.815 95 T HA 0.017 4.368 4.350 0.002 0.000 0.244 95 T C 1.497 176.187 174.700 -0.016 0.000 1.040 95 T CA 1.201 63.293 62.100 -0.013 0.000 1.176 95 T CB -0.544 68.316 68.868 -0.013 0.000 0.880 95 T HN 0.174 nan 8.240 nan 0.000 0.414 96 D N 1.284 121.670 120.400 -0.023 0.000 2.120 96 D HA 0.214 4.855 4.640 0.002 0.000 0.202 96 D C 1.825 178.109 176.300 -0.028 0.000 0.972 96 D CA 1.848 55.831 54.000 -0.029 0.000 0.837 96 D CB -0.577 40.198 40.800 -0.041 0.000 0.989 96 D HN 0.727 nan 8.370 nan 0.000 0.469 97 G N -0.039 108.743 108.800 -0.029 0.000 2.157 97 G HA2 -0.248 3.714 3.960 0.002 0.000 0.239 97 G HA3 -0.248 3.714 3.960 0.002 0.000 0.239 97 G C 0.222 175.098 174.900 -0.039 0.000 0.982 97 G CA 0.010 45.095 45.100 -0.025 0.000 0.650 97 G HN 0.267 nan 8.290 nan 0.000 0.527 98 K N 0.742 121.103 120.400 -0.066 0.000 2.185 98 K HA 0.639 4.960 4.320 0.002 0.000 0.271 98 K C 0.892 177.384 176.600 -0.179 0.000 1.013 98 K CA 0.151 56.366 56.287 -0.119 0.000 0.943 98 K CB 1.399 33.825 32.500 -0.123 0.000 0.998 98 K HN 0.496 nan 8.250 nan 0.000 0.468 99 A N 2.850 125.466 122.820 -0.340 0.000 2.386 99 A HA 0.350 4.671 4.320 0.002 0.000 0.246 99 A C 0.123 177.396 177.584 -0.519 0.000 1.089 99 A CA -0.240 51.485 52.037 -0.519 0.000 0.790 99 A CB 0.019 18.410 19.000 -1.014 0.000 1.042 99 A HN 0.835 nan 8.150 nan 0.000 0.497 100 M N 0.713 120.094 119.600 -0.365 0.000 2.393 100 M HA 0.567 5.048 4.480 0.002 0.000 0.299 100 M C -0.309 176.032 176.300 0.068 0.000 1.103 100 M CA -0.580 54.649 55.300 -0.118 0.000 0.910 100 M CB 1.491 34.072 32.600 -0.032 0.000 1.659 100 M HN 0.402 nan 8.290 nan 0.000 0.445 101 I N 3.262 123.958 120.570 0.210 0.000 2.353 101 I HA 0.009 4.181 4.170 0.002 0.000 0.248 101 I C 2.376 178.649 176.117 0.260 0.000 1.119 101 I CA 2.172 63.654 61.300 0.303 0.000 1.417 101 I CB -0.003 38.130 38.000 0.221 0.000 1.078 101 I HN 1.020 nan 8.210 nan 0.000 0.421 102 A N -1.000 121.922 122.820 0.170 0.000 1.986 102 A HA -0.275 4.046 4.320 0.002 0.000 0.220 102 A C 2.515 180.184 177.584 0.143 0.000 1.171 102 A CA 2.261 54.377 52.037 0.131 0.000 0.640 102 A CB -1.092 17.957 19.000 0.082 0.000 0.811 102 A HN 0.473 nan 8.150 nan 0.000 0.451 103 S N -1.940 113.868 115.700 0.180 0.000 2.377 103 S HA -0.083 4.388 4.470 0.002 0.000 0.223 103 S C 1.717 176.473 174.600 0.260 0.000 1.030 103 S CA 1.184 59.503 58.200 0.199 0.000 0.970 103 S CB -0.476 62.865 63.200 0.235 0.000 0.830 103 S HN 0.602 nan 8.310 nan 0.000 0.473 104 F N 2.109 122.178 119.950 0.199 0.000 2.134 104 F HA 0.009 4.537 4.527 0.002 0.000 0.299 104 F C 1.761 177.591 175.800 0.050 0.000 1.097 104 F CA 1.501 59.574 58.000 0.122 0.000 1.264 104 F CB -0.225 38.781 39.000 0.010 0.000 1.001 104 F HN 0.189 nan 8.300 nan 0.000 0.479 105 L N -1.026 120.275 121.223 0.131 0.000 2.072 105 L HA -0.157 4.184 4.340 0.002 0.000 0.205 105 L C 2.397 179.271 176.870 0.006 0.000 1.079 105 L CA 1.600 56.491 54.840 0.085 0.000 0.752 105 L CB -1.119 41.051 42.059 0.185 0.000 0.906 105 L HN 0.089 nan 8.230 nan 0.000 0.436 106 T N -0.016 114.544 114.554 0.011 0.000 2.857 106 T HA -0.098 4.254 4.350 0.002 0.000 0.266 106 T C 1.808 176.467 174.700 -0.069 0.000 1.048 106 T CA 0.918 63.007 62.100 -0.018 0.000 1.139 106 T CB 0.037 68.905 68.868 -0.000 0.000 0.874 106 T HN -0.011 nan 8.240 nan 0.000 0.455 107 L N 1.282 122.448 121.223 -0.096 0.000 2.049 107 L HA 0.057 4.398 4.340 0.002 0.000 0.203 107 L C 2.873 179.628 176.870 -0.193 0.000 1.074 107 L CA 2.043 56.793 54.840 -0.151 0.000 0.749 107 L CB -1.254 40.686 42.059 -0.199 0.000 0.907 107 L HN 0.399 nan 8.230 nan 0.000 0.439 108 T N -5.060 109.299 114.554 -0.324 0.000 3.065 108 T HA 0.013 4.364 4.350 0.002 0.000 0.252 108 T C 1.547 176.245 174.700 -0.003 0.000 1.099 108 T CA 0.568 62.505 62.100 -0.273 0.000 1.063 108 T CB 0.271 68.716 68.868 -0.704 0.000 0.948 108 T HN 0.061 nan 8.240 nan 0.000 0.506 109 M N 0.711 120.299 119.600 -0.021 0.000 3.049 109 M HA 0.490 4.971 4.480 0.002 0.000 0.234 109 M C 1.871 178.172 176.300 0.001 0.000 1.632 109 M CA 0.805 56.151 55.300 0.077 0.000 1.259 109 M CB -0.443 32.248 32.600 0.153 0.000 1.199 109 M HN 0.349 nan 8.290 nan 0.000 0.580 110 G N 0.646 109.428 108.800 -0.030 0.000 2.966 110 G HA2 -0.416 3.546 3.960 0.002 0.000 1.018 110 G HA3 -0.416 3.546 3.960 0.002 0.000 1.018 110 G C 0.802 175.661 174.900 -0.070 0.000 1.124 110 G CA 1.345 46.415 45.100 -0.049 0.000 0.804 110 G HN 0.610 nan 8.290 nan 0.000 0.962 111 N N 0.783 119.433 118.700 -0.084 0.000 2.137 111 N HA -0.199 4.542 4.740 0.002 0.000 0.190 111 N C 2.160 177.582 175.510 -0.146 0.000 1.017 111 N CA 1.833 54.826 53.050 -0.094 0.000 0.859 111 N CB -0.175 38.259 38.487 -0.088 0.000 1.002 111 N HN 0.587 nan 8.380 nan 0.000 0.428 112 N N 0.368 118.935 118.700 -0.221 0.000 2.149 112 N HA -0.219 4.523 4.740 0.002 0.000 0.188 112 N C 1.530 176.828 175.510 -0.353 0.000 1.019 112 N CA 0.953 53.762 53.050 -0.403 0.000 0.857 112 N CB -0.718 37.437 38.487 -0.555 0.000 0.997 112 N HN 0.310 nan 8.380 nan 0.000 0.426 113 Q N 1.176 120.867 119.800 -0.182 0.000 2.029 113 Q HA 0.007 4.348 4.340 0.002 0.000 0.209 113 Q C 0.766 176.752 176.000 -0.024 0.000 0.999 113 Q CA 1.508 57.288 55.803 -0.039 0.000 0.857 113 Q CB -1.124 27.620 28.738 0.010 0.000 0.926 113 Q HN 0.509 nan 8.270 nan 0.000 0.415 114 G N -0.040 108.729 108.800 -0.051 0.000 2.370 114 G HA2 0.467 4.429 3.960 0.002 0.000 0.272 114 G HA3 0.467 4.429 3.960 0.002 0.000 0.272 114 G C -0.537 174.320 174.900 -0.072 0.000 1.208 114 G CA -0.209 44.867 45.100 -0.040 0.000 0.856 114 G HN 0.207 nan 8.290 nan 0.000 0.500 115 M N 0.831 120.399 119.600 -0.053 0.000 2.822 115 M HA 0.394 4.875 4.480 0.002 0.000 0.275 115 M C -0.923 175.349 176.300 -0.046 0.000 1.084 115 M CA -0.644 54.614 55.300 -0.070 0.000 0.814 115 M CB 2.192 34.719 32.600 -0.121 0.000 1.693 115 M HN 0.772 nan 8.290 nan 0.000 0.531 116 G N 1.171 109.939 108.800 -0.053 0.000 2.626 116 G HA2 0.591 4.553 3.960 0.002 0.000 0.304 116 G HA3 0.591 4.553 3.960 0.002 0.000 0.304 116 G C -0.351 174.452 174.900 -0.161 0.000 1.385 116 G CA 0.596 45.660 45.100 -0.060 0.000 0.957 116 G HN 1.003 nan 8.290 nan 0.000 0.504 117 D N 0.171 120.417 120.400 -0.258 0.000 2.703 117 D HA -0.203 4.438 4.640 0.002 0.000 0.185 117 D C -0.923 175.177 176.300 -0.333 0.000 0.893 117 D CA 0.650 54.271 54.000 -0.632 0.000 0.978 117 D CB -1.342 38.883 40.800 -0.958 0.000 1.029 117 D HN 0.628 nan 8.370 nan 0.000 0.468 118 V N 1.777 121.576 119.914 -0.191 0.000 2.532 118 V HA 0.244 4.366 4.120 0.002 0.000 0.294 118 V C 0.922 176.962 176.094 -0.090 0.000 1.036 118 V CA -0.653 61.561 62.300 -0.144 0.000 0.876 118 V CB 1.611 33.383 31.823 -0.085 0.000 1.012 118 V HN 0.059 nan 8.190 nan 0.000 0.432 119 E N 3.112 123.226 120.200 -0.143 0.000 2.016 119 E HA -0.007 4.344 4.350 0.002 0.000 0.190 119 E C -0.384 176.187 176.600 -0.048 0.000 0.985 119 E CA 1.601 57.898 56.400 -0.171 0.000 0.802 119 E CB 0.345 29.774 29.700 -0.450 0.000 0.762 119 E HN 0.775 nan 8.360 nan 0.000 0.448 120 Y N -2.877 117.441 120.300 0.030 0.000 2.573 120 Y HA 0.623 5.173 4.550 0.001 0.000 0.328 120 Y C -1.334 174.590 175.900 0.040 0.000 1.170 120 Y CA -1.571 56.562 58.100 0.055 0.000 1.078 120 Y CB 0.608 39.106 38.460 0.062 0.000 1.341 120 Y HN -0.005 nan 8.280 nan 0.000 0.459 121 A N 2.959 126.003 122.820 0.373 0.000 2.465 121 A HA 0.744 5.066 4.320 0.002 0.000 0.292 121 A C -1.749 176.067 177.584 0.386 0.000 1.041 121 A CA -0.872 51.334 52.037 0.283 0.000 0.718 121 A CB 1.880 20.942 19.000 0.102 0.000 1.266 121 A HN 0.807 nan 8.150 nan 0.000 0.403 122 K N 2.169 122.815 120.400 0.410 0.000 2.371 122 K HA 0.663 4.984 4.320 0.002 0.000 0.251 122 K C -0.726 176.186 176.600 0.520 0.000 0.934 122 K CA -0.684 55.860 56.287 0.427 0.000 0.798 122 K CB 1.794 34.528 32.500 0.390 0.000 1.204 122 K HN 0.841 nan 8.250 nan 0.000 0.427 123 M N 3.934 123.817 119.600 0.471 0.000 2.180 123 M HA 0.172 4.654 4.480 0.002 0.000 0.358 123 M C -0.146 176.449 176.300 0.492 0.000 1.233 123 M CA 0.416 55.880 55.300 0.273 0.000 1.114 123 M CB 0.621 33.357 32.600 0.227 0.000 1.594 123 M HN 0.787 nan 8.290 nan 0.000 0.467 124 H N 1.256 120.495 119.070 0.281 0.000 2.855 124 H HA 0.259 4.816 4.556 0.002 0.000 0.259 124 H C -0.648 174.952 175.328 0.455 0.000 0.972 124 H CA -0.207 56.062 56.048 0.369 0.000 1.213 124 H CB 0.930 30.943 29.762 0.418 0.000 1.451 124 H HN 0.681 nan 8.280 nan 0.000 0.484 125 D N -0.467 120.317 120.400 0.641 0.000 2.694 125 D HA 0.176 4.818 4.640 0.002 0.000 0.260 125 D C -1.627 175.162 176.300 0.815 0.000 1.250 125 D CA -0.586 53.855 54.000 0.735 0.000 0.763 125 D CB 1.435 42.630 40.800 0.658 0.000 1.311 125 D HN 0.034 nan 8.370 nan 0.000 0.420 126 F N -0.174 120.092 119.950 0.526 0.000 2.668 126 F HA 0.688 5.216 4.527 0.002 0.000 0.309 126 F C -2.099 173.762 175.800 0.101 0.000 1.117 126 F CA -1.178 56.977 58.000 0.258 0.000 0.951 126 F CB 1.329 40.476 39.000 0.245 0.000 1.323 126 F HN 0.249 nan 8.300 nan 0.000 0.451 127 Y N 3.152 123.396 120.300 -0.094 0.000 2.361 127 Y HA 0.667 5.218 4.550 0.002 0.000 0.337 127 Y C -1.399 174.497 175.900 -0.008 0.000 0.965 127 Y CA -1.404 56.566 58.100 -0.217 0.000 1.091 127 Y CB 1.939 40.119 38.460 -0.468 0.000 1.182 127 Y HN 0.772 nan 8.280 nan 0.000 0.450 128 V N 6.409 125.884 119.914 -0.733 0.000 2.370 128 V HA 0.679 4.800 4.120 0.002 0.000 0.283 128 V C -2.550 173.079 176.094 -0.775 0.000 1.023 128 V CA -2.338 59.692 62.300 -0.451 0.000 0.857 128 V CB 0.827 32.508 31.823 -0.237 0.000 0.985 128 V HN 0.698 nan 8.190 nan 0.000 0.443 129 P HA 0.101 nan 4.420 nan 0.000 0.273 129 P C 0.312 177.523 177.300 -0.148 0.000 1.252 129 P CA 0.180 63.159 63.100 -0.202 0.000 0.809 129 P CB 1.112 32.844 31.700 0.055 0.000 1.017 130 E N 0.240 120.413 120.200 -0.044 0.000 2.016 130 E HA -0.092 4.260 4.350 0.002 0.000 0.190 130 E C 2.267 178.875 176.600 0.013 0.000 0.985 130 E CA 1.708 58.096 56.400 -0.021 0.000 0.802 130 E CB -1.285 28.428 29.700 0.021 0.000 0.762 130 E HN 0.462 nan 8.360 nan 0.000 0.448 131 A N 0.680 123.533 122.820 0.055 0.000 1.859 131 A HA -0.270 4.052 4.320 0.002 0.000 0.217 131 A C 2.219 179.876 177.584 0.121 0.000 1.198 131 A CA 1.942 54.026 52.037 0.080 0.000 0.629 131 A CB -1.134 17.925 19.000 0.098 0.000 0.830 131 A HN 0.465 nan 8.150 nan 0.000 0.446 132 Y N -0.427 119.871 120.300 -0.003 0.000 2.337 132 Y HA -0.091 4.460 4.550 0.002 0.000 0.293 132 Y C 2.543 178.488 175.900 0.077 0.000 1.123 132 Y CA 1.374 59.482 58.100 0.014 0.000 1.201 132 Y CB -0.004 38.454 38.460 -0.002 0.000 1.011 132 Y HN 0.273 nan 8.280 nan 0.000 0.545 133 R N 1.141 121.560 120.500 -0.134 0.000 2.148 133 R HA -0.067 4.274 4.340 0.002 0.000 0.227 133 R C 1.740 178.008 176.300 -0.053 0.000 1.103 133 R CA 1.283 57.254 56.100 -0.215 0.000 0.983 133 R CB -0.583 29.529 30.300 -0.314 0.000 0.874 133 R HN 0.404 nan 8.270 nan 0.000 0.451 134 A N 0.501 123.304 122.820 -0.028 0.000 2.206 134 A HA 0.101 4.423 4.320 0.002 0.000 0.211 134 A C 1.969 179.549 177.584 -0.007 0.000 1.158 134 A CA 0.278 52.315 52.037 -0.000 0.000 0.761 134 A CB -0.080 18.921 19.000 0.002 0.000 0.801 134 A HN 0.315 nan 8.150 nan 0.000 0.473 135 L N -1.769 119.424 121.223 -0.050 0.000 2.585 135 L HA 0.251 4.592 4.340 0.002 0.000 0.226 135 L C 0.064 176.797 176.870 -0.228 0.000 1.113 135 L CA -0.325 54.437 54.840 -0.130 0.000 0.876 135 L CB -0.068 41.902 42.059 -0.150 0.000 1.072 135 L HN 0.254 nan 8.230 nan 0.000 0.468 136 F N 0.255 120.092 119.950 -0.188 0.000 2.380 136 F HA 0.062 4.590 4.527 0.002 0.000 0.325 136 F C 1.535 177.275 175.800 -0.100 0.000 1.136 136 F CA -0.166 57.736 58.000 -0.163 0.000 1.171 136 F CB 0.619 39.497 39.000 -0.203 0.000 1.230 136 F HN -0.151 nan 8.300 nan 0.000 0.554 137 D N 0.878 121.368 120.400 0.149 0.000 2.097 137 D HA 0.081 4.723 4.640 0.002 0.000 0.197 137 D C 1.115 177.444 176.300 0.049 0.000 0.984 137 D CA 1.636 55.675 54.000 0.064 0.000 0.826 137 D CB -0.569 40.256 40.800 0.042 0.000 0.973 137 D HN 0.716 nan 8.370 nan 0.000 0.460 138 G N 0.762 109.589 108.800 0.046 0.000 2.901 138 G HA2 -0.195 3.766 3.960 0.002 0.000 0.654 138 G HA3 -0.195 3.766 3.960 0.002 0.000 0.654 138 G C -2.582 172.287 174.900 -0.051 0.000 1.550 138 G CA -0.696 44.397 45.100 -0.011 0.000 0.978 138 G HN 0.060 nan 8.290 nan 0.000 0.566 139 P HA 0.318 nan 4.420 nan 0.000 0.271 139 P C 0.641 177.889 177.300 -0.087 0.000 1.233 139 P CA 0.456 63.483 63.100 -0.122 0.000 0.789 139 P CB 1.260 32.848 31.700 -0.187 0.000 0.951 140 S N -0.296 115.355 115.700 -0.082 0.000 2.564 140 S HA 0.224 4.695 4.470 0.002 0.000 0.231 140 S C 0.376 174.949 174.600 -0.045 0.000 1.067 140 S CA 0.077 58.248 58.200 -0.049 0.000 0.908 140 S CB 0.160 63.342 63.200 -0.030 0.000 0.809 140 S HN 0.221 nan 8.310 nan 0.000 0.491 141 V N 2.112 121.987 119.914 -0.066 0.000 3.181 141 V HA 0.629 4.750 4.120 0.002 0.000 0.308 141 V C -1.212 174.825 176.094 -0.095 0.000 1.214 141 V CA -0.399 61.875 62.300 -0.043 0.000 1.053 141 V CB 2.454 34.282 31.823 0.008 0.000 1.069 141 V HN 0.748 nan 8.190 nan 0.000 0.441 142 N N 0.849 119.517 118.700 -0.052 0.000 3.575 142 N HA 0.243 4.985 4.740 0.002 0.000 0.343 142 N C 0.509 176.008 175.510 -0.018 0.000 1.574 142 N CA -0.127 52.878 53.050 -0.076 0.000 0.832 142 N CB 0.470 38.849 38.487 -0.178 0.000 2.151 142 N HN 0.523 nan 8.380 nan 0.000 0.552 143 I N 0.628 121.053 120.570 -0.242 0.000 2.530 143 I HA -0.225 3.946 4.170 0.002 0.000 0.257 143 I C 1.411 177.024 176.117 -0.839 0.000 1.179 143 I CA 1.840 62.742 61.300 -0.662 0.000 1.440 143 I CB -0.190 37.258 38.000 -0.919 0.000 1.087 143 I HN 0.632 nan 8.210 nan 0.000 0.440 144 S N 0.562 115.956 115.700 -0.509 0.000 2.507 144 S HA -0.005 4.467 4.470 0.002 0.000 0.235 144 S C 1.931 176.526 174.600 -0.008 0.000 0.988 144 S CA 0.644 58.771 58.200 -0.122 0.000 0.944 144 S CB -0.289 62.942 63.200 0.052 0.000 0.762 144 S HN 0.514 nan 8.310 nan 0.000 0.526 145 A N 1.645 124.422 122.820 -0.071 0.000 1.984 145 A HA 0.373 4.695 4.320 0.002 0.000 0.214 145 A C 2.162 179.709 177.584 -0.061 0.000 1.173 145 A CA 0.541 52.565 52.037 -0.022 0.000 0.673 145 A CB -0.443 18.572 19.000 0.024 0.000 0.830 145 A HN 0.508 nan 8.150 nan 0.000 0.453 146 L N -2.149 118.983 121.223 -0.151 0.000 2.049 146 L HA -0.121 4.220 4.340 0.002 0.000 0.203 146 L C 2.662 179.519 176.870 -0.023 0.000 1.074 146 L CA 0.819 55.549 54.840 -0.183 0.000 0.749 146 L CB -0.782 41.066 42.059 -0.352 0.000 0.907 146 L HN 0.464 nan 8.230 nan 0.000 0.439 147 W N 1.319 122.557 121.300 -0.104 0.000 2.302 147 W HA -0.241 4.420 4.660 0.002 0.000 0.320 147 W C 2.654 179.132 176.519 -0.067 0.000 1.241 147 W CA 1.279 58.574 57.345 -0.083 0.000 1.264 147 W CB -0.914 28.506 29.460 -0.068 0.000 1.154 147 W HN 0.159 nan 8.180 nan 0.000 0.483 148 K N -0.060 120.453 120.400 0.189 0.000 2.211 148 K HA -0.148 4.174 4.320 0.002 0.000 0.204 148 K C 1.717 178.326 176.600 0.015 0.000 1.047 148 K CA 1.396 57.732 56.287 0.082 0.000 0.935 148 K CB -0.104 32.427 32.500 0.053 0.000 0.728 148 K HN -0.043 nan 8.250 nan 0.000 0.452 149 V N 0.754 120.641 119.914 -0.044 0.000 2.878 149 V HA -0.073 4.049 4.120 0.002 0.000 0.250 149 V C 1.757 177.779 176.094 -0.119 0.000 1.075 149 V CA 0.872 63.074 62.300 -0.162 0.000 1.096 149 V CB -0.019 31.590 31.823 -0.357 0.000 0.724 149 V HN 0.301 nan 8.190 nan 0.000 0.467 150 L N 0.696 121.899 121.223 -0.034 0.000 2.599 150 L HA 0.253 4.594 4.340 0.002 0.000 0.230 150 L C 1.458 178.345 176.870 0.030 0.000 1.141 150 L CA 0.810 55.659 54.840 0.015 0.000 0.877 150 L CB -0.668 41.426 42.059 0.059 0.000 1.009 150 L HN 0.553 nan 8.230 nan 0.000 0.447 151 G N 1.674 110.489 108.800 0.025 0.000 2.353 151 G HA2 -0.255 3.706 3.960 0.002 0.000 0.294 151 G HA3 -0.255 3.706 3.960 0.002 0.000 0.294 151 G C 0.059 174.970 174.900 0.018 0.000 1.077 151 G CA 0.025 45.138 45.100 0.022 0.000 1.098 151 G HN 0.372 nan 8.290 nan 0.000 0.511 152 R N -0.279 120.232 120.500 0.018 0.000 2.923 152 R HA 0.603 4.944 4.340 0.002 0.000 0.252 152 R C -2.559 173.699 176.300 -0.069 0.000 1.130 152 R CA -2.014 54.057 56.100 -0.049 0.000 1.043 152 R CB 1.270 31.508 30.300 -0.103 0.000 1.205 152 R HN 0.137 nan 8.270 nan 0.000 0.495 153 P HA 0.142 nan 4.420 nan 0.000 0.276 153 P C -0.690 176.509 177.300 -0.170 0.000 1.230 153 P CA -0.085 62.918 63.100 -0.160 0.000 0.776 153 P CB 0.623 32.199 31.700 -0.207 0.000 0.888 154 E N 0.355 120.578 120.200 0.038 0.000 2.489 154 E HA 0.091 4.442 4.350 0.002 0.000 0.193 154 E C -0.274 176.507 176.600 0.302 0.000 1.057 154 E CA 0.244 56.817 56.400 0.287 0.000 0.866 154 E CB 0.212 30.035 29.700 0.204 0.000 0.916 154 E HN 0.128 nan 8.360 nan 0.000 0.500 155 V N 1.926 121.869 119.914 0.048 0.000 2.357 155 V HA 0.091 4.212 4.120 0.002 0.000 0.281 155 V C -0.871 175.114 176.094 -0.181 0.000 1.015 155 V CA -0.685 61.628 62.300 0.021 0.000 0.827 155 V CB 1.291 33.121 31.823 0.013 0.000 1.018 155 V HN 0.122 nan 8.190 nan 0.000 0.432 156 D N 3.677 123.928 120.400 -0.248 0.000 2.835 156 D HA -0.151 4.491 4.640 0.002 0.000 0.230 156 D C 1.576 177.493 176.300 -0.638 0.000 1.130 156 D CA 1.296 55.098 54.000 -0.330 0.000 0.738 156 D CB -0.916 39.813 40.800 -0.118 0.000 1.090 156 D HN 0.798 nan 8.370 nan 0.000 0.433 157 G N -0.268 107.572 108.800 -1.600 0.000 2.509 157 G HA2 0.300 4.261 3.960 0.002 0.000 0.218 157 G HA3 0.300 4.261 3.960 0.002 0.000 0.218 157 G C 1.180 175.421 174.900 -1.098 0.000 1.124 157 G CA 0.940 44.944 45.100 -1.828 0.000 0.776 157 G HN 1.028 nan 8.290 nan 0.000 0.547 158 G N -0.616 107.842 108.800 -0.571 0.000 2.698 158 G HA2 -0.046 3.916 3.960 0.002 0.000 0.233 158 G HA3 -0.046 3.916 3.960 0.002 0.000 0.233 158 G C -0.116 174.609 174.900 -0.291 0.000 1.352 158 G CA -0.254 44.693 45.100 -0.255 0.000 0.879 158 G HN 1.039 nan 8.290 nan 0.000 0.567 159 L N -0.282 120.415 121.223 -0.878 0.000 2.540 159 L HA 0.490 4.832 4.340 0.002 0.000 0.276 159 L C 0.628 177.165 176.870 -0.555 0.000 1.212 159 L CA 0.117 54.531 54.840 -0.709 0.000 0.893 159 L CB 0.763 42.325 42.059 -0.829 0.000 1.138 159 L HN 0.743 nan 8.230 nan 0.000 0.491 160 V N 6.602 126.349 119.914 -0.279 0.000 2.347 160 V HA 0.303 4.424 4.120 0.002 0.000 0.280 160 V C -0.164 175.858 176.094 -0.119 0.000 1.021 160 V CA -0.710 61.482 62.300 -0.181 0.000 0.847 160 V CB 1.525 33.225 31.823 -0.205 0.000 0.990 160 V HN 0.544 nan 8.190 nan 0.000 0.444 161 V N 5.358 125.268 119.914 -0.006 0.000 2.385 161 V HA 0.728 4.849 4.120 0.002 0.000 0.269 161 V C 0.817 177.086 176.094 0.292 0.000 1.043 161 V CA 0.165 62.528 62.300 0.104 0.000 0.906 161 V CB 0.822 32.708 31.823 0.104 0.000 0.995 161 V HN 0.950 nan 8.190 nan 0.000 0.467 162 G N 2.880 111.861 108.800 0.302 0.000 3.042 162 G HA2 0.795 4.756 3.960 0.002 0.000 0.278 162 G HA3 0.795 4.756 3.960 0.002 0.000 0.278 162 G C -0.845 174.202 174.900 0.244 0.000 1.371 162 G CA -0.561 44.797 45.100 0.432 0.000 1.009 162 G HN 0.654 nan 8.290 nan 0.000 0.523 163 T N -1.256 113.309 114.554 0.018 0.000 2.827 163 T HA 0.416 4.768 4.350 0.002 0.000 0.328 163 T C -1.668 172.929 174.700 -0.171 0.000 1.598 163 T CA -0.416 61.556 62.100 -0.214 0.000 1.043 163 T CB 1.142 69.552 68.868 -0.764 0.000 1.447 163 T HN 0.406 nan 8.240 nan 0.000 0.491 164 I N 3.405 123.884 120.570 -0.152 0.000 2.365 164 I HA 0.407 4.578 4.170 0.002 0.000 0.291 164 I C 0.489 176.511 176.117 -0.157 0.000 1.004 164 I CA -0.682 60.551 61.300 -0.111 0.000 1.311 164 I CB 0.676 38.624 38.000 -0.086 0.000 1.401 164 I HN 0.486 nan 8.210 nan 0.000 0.491 165 I N 5.762 126.291 120.570 -0.069 0.000 2.618 165 I HA 0.080 4.252 4.170 0.002 0.000 0.284 165 I C 0.501 176.609 176.117 -0.015 0.000 1.146 165 I CA 0.166 61.437 61.300 -0.049 0.000 1.425 165 I CB -0.004 37.965 38.000 -0.052 0.000 1.383 165 I HN 0.591 nan 8.210 nan 0.000 0.562 166 K N 7.015 127.371 120.400 -0.073 0.000 2.208 166 K HA 0.573 4.895 4.320 0.002 0.000 0.247 166 K C -2.280 174.331 176.600 0.017 0.000 0.953 166 K CA -1.311 54.928 56.287 -0.080 0.000 0.837 166 K CB 1.582 33.910 32.500 -0.287 0.000 1.131 166 K HN 0.375 nan 8.250 nan 0.000 0.431 167 P HA 0.181 nan 4.420 nan 0.000 0.282 167 P C -0.093 177.234 177.300 0.045 0.000 1.259 167 P CA -0.581 62.523 63.100 0.007 0.000 0.826 167 P CB 1.236 32.936 31.700 0.001 0.000 1.064 168 K N -0.075 120.339 120.400 0.024 0.000 2.044 168 K HA -0.159 4.162 4.320 0.002 0.000 0.224 168 K C 0.181 176.820 176.600 0.064 0.000 1.056 168 K CA 1.611 57.921 56.287 0.039 0.000 0.962 168 K CB -0.215 32.301 32.500 0.026 0.000 0.730 168 K HN 0.275 nan 8.250 nan 0.000 0.453 169 L N -2.423 118.841 121.223 0.070 0.000 2.393 169 L HA 0.384 4.726 4.340 0.002 0.000 0.260 169 L C 0.730 177.614 176.870 0.023 0.000 1.002 169 L CA 0.672 55.588 54.840 0.127 0.000 0.818 169 L CB 1.558 43.748 42.059 0.217 0.000 1.369 169 L HN 0.603 nan 8.230 nan 0.000 0.412 170 G N 1.542 110.301 108.800 -0.068 0.000 3.180 170 G HA2 -0.129 3.832 3.960 0.002 0.000 0.197 170 G HA3 -0.129 3.832 3.960 0.002 0.000 0.197 170 G C 0.080 174.847 174.900 -0.222 0.000 1.149 170 G CA -0.451 44.412 45.100 -0.396 0.000 0.847 170 G HN 0.363 nan 8.290 nan 0.000 0.469 171 L N 2.785 124.000 121.223 -0.013 0.000 2.578 171 L HA 0.233 4.574 4.340 0.002 0.000 0.279 171 L C 1.269 178.199 176.870 0.100 0.000 1.227 171 L CA 0.137 55.022 54.840 0.075 0.000 0.900 171 L CB 0.172 42.360 42.059 0.216 0.000 1.144 171 L HN 0.323 nan 8.230 nan 0.000 0.496 172 R N 3.812 124.366 120.500 0.089 0.000 2.583 172 R HA 0.193 4.534 4.340 0.002 0.000 0.268 172 R C -1.490 174.896 176.300 0.142 0.000 1.101 172 R CA -1.690 54.476 56.100 0.111 0.000 1.180 172 R CB -0.068 30.274 30.300 0.070 0.000 1.128 172 R HN 0.347 nan 8.270 nan 0.000 0.568 173 P HA -0.276 nan 4.420 nan 0.000 0.217 173 P C 1.068 178.466 177.300 0.164 0.000 1.162 173 P CA 1.528 64.708 63.100 0.133 0.000 0.901 173 P CB 0.116 31.869 31.700 0.088 0.000 0.793 174 K N -1.122 119.342 120.400 0.107 0.000 1.973 174 K HA -0.088 4.233 4.320 0.002 0.000 0.212 174 K C -0.504 176.143 176.600 0.079 0.000 1.047 174 K CA 2.113 58.444 56.287 0.074 0.000 0.937 174 K CB -2.059 30.467 32.500 0.044 0.000 0.721 174 K HN 0.099 nan 8.250 nan 0.000 0.440 175 P HA -0.138 nan 4.420 nan 0.000 0.218 175 P C 1.298 178.661 177.300 0.106 0.000 1.146 175 P CA 1.030 64.174 63.100 0.074 0.000 0.813 175 P CB -0.129 31.614 31.700 0.072 0.000 0.778 176 F N 0.527 120.489 119.950 0.019 0.000 2.128 176 F HA -0.051 4.477 4.527 0.002 0.000 0.295 176 F C 2.235 178.033 175.800 -0.003 0.000 1.100 176 F CA 1.317 59.330 58.000 0.021 0.000 1.260 176 F CB -0.522 38.504 39.000 0.042 0.000 1.009 176 F HN -0.131 nan 8.300 nan 0.000 0.476 177 A N 0.040 122.875 122.820 0.025 0.000 1.908 177 A HA -0.200 4.122 4.320 0.002 0.000 0.218 177 A C 2.018 179.543 177.584 -0.098 0.000 1.181 177 A CA 1.902 53.900 52.037 -0.066 0.000 0.627 177 A CB -0.751 18.270 19.000 0.034 0.000 0.818 177 A HN 0.402 nan 8.150 nan 0.000 0.445 178 E N -0.342 119.823 120.200 -0.059 0.000 2.274 178 E HA 0.050 4.402 4.350 0.002 0.000 0.194 178 E C 2.096 178.682 176.600 -0.024 0.000 0.996 178 E CA 0.974 57.346 56.400 -0.048 0.000 0.840 178 E CB -0.403 29.268 29.700 -0.048 0.000 0.772 178 E HN 0.570 nan 8.360 nan 0.000 0.491 179 A N -0.254 122.507 122.820 -0.098 0.000 1.975 179 A HA -0.090 4.231 4.320 0.002 0.000 0.215 179 A C 2.514 180.004 177.584 -0.157 0.000 1.170 179 A CA 0.732 52.715 52.037 -0.089 0.000 0.656 179 A CB -0.658 18.281 19.000 -0.101 0.000 0.821 179 A HN 0.323 nan 8.150 nan 0.000 0.449 180 C N -1.198 117.889 119.300 -0.355 0.000 2.436 180 C HA -0.107 4.354 4.460 0.002 0.000 0.277 180 C C 2.707 177.476 174.990 -0.370 0.000 1.241 180 C CA 1.270 59.937 59.018 -0.585 0.000 1.721 180 C CB -1.201 26.040 27.740 -0.832 0.000 2.043 180 C HN 0.785 nan 8.230 nan 0.000 0.472 181 H N 1.343 120.332 119.070 -0.136 0.000 2.352 181 H HA -0.118 4.440 4.556 0.002 0.000 0.299 181 H C 2.172 177.562 175.328 0.104 0.000 1.097 181 H CA 2.213 58.350 56.048 0.148 0.000 1.311 181 H CB -0.487 29.339 29.762 0.106 0.000 1.377 181 H HN 0.410 nan 8.280 nan 0.000 0.504 182 A N 1.161 124.130 122.820 0.248 0.000 1.849 182 A HA -0.233 4.089 4.320 0.002 0.000 0.217 182 A C 2.504 180.111 177.584 0.039 0.000 1.202 182 A CA 1.726 53.857 52.037 0.156 0.000 0.629 182 A CB -1.604 17.463 19.000 0.112 0.000 0.834 182 A HN 0.476 nan 8.150 nan 0.000 0.447 183 F N -0.672 119.209 119.950 -0.115 0.000 2.065 183 F HA -0.228 4.300 4.527 0.002 0.000 0.298 183 F C 1.945 177.728 175.800 -0.029 0.000 1.112 183 F CA 1.789 59.707 58.000 -0.137 0.000 1.212 183 F CB -0.380 38.500 39.000 -0.199 0.000 0.975 183 F HN 0.427 nan 8.300 nan 0.000 0.476 184 W N 0.720 122.030 121.300 0.015 0.000 2.662 184 W HA -0.100 4.561 4.660 0.002 0.000 0.249 184 W C 1.643 178.045 176.519 -0.195 0.000 1.251 184 W CA 0.597 57.896 57.345 -0.076 0.000 1.277 184 W CB -1.075 28.367 29.460 -0.030 0.000 1.140 184 W HN 0.178 nan 8.180 nan 0.000 0.645 185 L N -1.231 119.962 121.223 -0.051 0.000 2.529 185 L HA 0.158 4.500 4.340 0.002 0.000 0.223 185 L C 2.128 178.919 176.870 -0.132 0.000 1.113 185 L CA 0.999 55.776 54.840 -0.105 0.000 0.861 185 L CB -0.389 41.593 42.059 -0.129 0.000 1.012 185 L HN -0.057 nan 8.230 nan 0.000 0.461 186 G N -1.225 107.429 108.800 -0.243 0.000 2.695 186 G HA2 0.269 4.230 3.960 0.002 0.000 0.205 186 G HA3 0.269 4.230 3.960 0.002 0.000 0.205 186 G C 0.501 175.201 174.900 -0.333 0.000 1.068 186 G CA 0.526 45.461 45.100 -0.276 0.000 0.842 186 G HN 0.318 nan 8.290 nan 0.000 0.628 187 G N -0.424 108.064 108.800 -0.520 0.000 2.932 187 G HA2 0.492 4.454 3.960 0.002 0.000 0.283 187 G HA3 0.492 4.454 3.960 0.002 0.000 0.283 187 G C -0.334 174.620 174.900 0.090 0.000 1.336 187 G CA -0.139 44.759 45.100 -0.337 0.000 1.056 187 G HN -0.081 nan 8.290 nan 0.000 0.522 188 D N -1.504 119.062 120.400 0.277 0.000 2.597 188 D HA 0.111 4.752 4.640 0.002 0.000 0.261 188 D C -0.467 176.157 176.300 0.541 0.000 1.023 188 D CA 0.455 54.654 54.000 0.332 0.000 0.927 188 D CB 0.882 41.804 40.800 0.203 0.000 1.168 188 D HN 0.148 nan 8.370 nan 0.000 0.491 189 F N 1.308 121.484 119.950 0.378 0.000 2.520 189 F HA 0.556 5.085 4.527 0.002 0.000 0.322 189 F C -1.266 174.716 175.800 0.304 0.000 1.103 189 F CA -0.814 57.380 58.000 0.324 0.000 0.926 189 F CB 1.548 40.607 39.000 0.098 0.000 1.154 189 F HN -0.309 nan 8.300 nan 0.000 0.453 190 I N 5.841 126.453 120.570 0.070 0.000 2.582 190 I HA 0.386 4.557 4.170 0.002 0.000 0.292 190 I C -1.344 174.490 176.117 -0.471 0.000 1.066 190 I CA -0.756 60.475 61.300 -0.115 0.000 1.053 190 I CB 2.350 40.255 38.000 -0.159 0.000 1.241 190 I HN 0.649 nan 8.210 nan 0.000 0.421 191 K N 3.766 123.952 120.400 -0.357 0.000 2.444 191 K HA 0.542 4.863 4.320 0.002 0.000 0.252 191 K C -1.244 175.214 176.600 -0.237 0.000 0.993 191 K CA -0.948 55.057 56.287 -0.469 0.000 0.847 191 K CB 1.817 34.216 32.500 -0.167 0.000 1.340 191 K HN 0.403 nan 8.250 nan 0.000 0.446 192 N N 0.669 119.209 118.700 -0.267 0.000 2.530 192 N HA 0.049 4.790 4.740 0.002 0.000 0.277 192 N C -1.086 174.395 175.510 -0.048 0.000 1.168 192 N CA -0.404 52.616 53.050 -0.049 0.000 0.979 192 N CB 0.848 39.296 38.487 -0.064 0.000 1.141 192 N HN 0.488 nan 8.380 nan 0.000 0.459 193 D N 1.075 121.481 120.400 0.010 0.000 2.339 193 D HA 0.009 4.650 4.640 0.002 0.000 0.245 193 D C 0.870 177.205 176.300 0.058 0.000 1.115 193 D CA 0.035 54.047 54.000 0.020 0.000 0.917 193 D CB 0.756 41.575 40.800 0.032 0.000 1.192 193 D HN 0.518 nan 8.370 nan 0.000 0.428 194 E N 1.263 121.551 120.200 0.145 0.000 2.276 194 E HA -0.247 4.104 4.350 0.002 0.000 0.226 194 E C -1.043 175.571 176.600 0.024 0.000 1.090 194 E CA 1.504 57.982 56.400 0.131 0.000 0.930 194 E CB -0.845 28.907 29.700 0.086 0.000 0.791 194 E HN 0.478 nan 8.360 nan 0.000 0.467 195 P HA 0.072 nan 4.420 nan 0.000 0.260 195 P C -0.259 177.028 177.300 -0.022 0.000 1.203 195 P CA 0.004 63.100 63.100 -0.007 0.000 0.866 195 P CB 0.300 32.001 31.700 0.002 0.000 1.163 196 Q N 0.324 120.112 119.800 -0.020 0.000 2.348 196 Q HA 0.310 4.652 4.340 0.002 0.000 0.331 196 Q C 0.823 176.782 176.000 -0.068 0.000 1.099 196 Q CA 1.144 56.911 55.803 -0.060 0.000 1.021 196 Q CB 0.075 28.761 28.738 -0.088 0.000 1.166 196 Q HN 0.264 nan 8.270 nan 0.000 0.393 197 G N 1.686 110.428 108.800 -0.097 0.000 3.403 197 G HA2 -0.046 3.916 3.960 0.002 0.000 0.156 197 G HA3 -0.046 3.916 3.960 0.002 0.000 0.156 197 G C -0.727 174.114 174.900 -0.098 0.000 1.210 197 G CA -0.274 44.781 45.100 -0.075 0.000 1.452 197 G HN 0.518 nan 8.290 nan 0.000 0.720 198 N N 1.190 119.820 118.700 -0.117 0.000 2.660 198 N HA 0.394 5.136 4.740 0.002 0.000 0.316 198 N C -0.292 175.100 175.510 -0.198 0.000 1.774 198 N CA -0.268 52.702 53.050 -0.133 0.000 0.946 198 N CB 0.609 39.037 38.487 -0.099 0.000 1.322 198 N HN 0.251 nan 8.380 nan 0.000 0.492 199 Q N 0.585 120.201 119.800 -0.308 0.000 2.454 199 Q HA 0.232 4.573 4.340 0.002 0.000 0.247 199 Q C -1.236 174.489 176.000 -0.458 0.000 1.028 199 Q CA -1.260 54.228 55.803 -0.524 0.000 0.910 199 Q CB 0.615 28.710 28.738 -1.072 0.000 1.276 199 Q HN 0.277 nan 8.270 nan 0.000 0.489 200 P HA -0.201 nan 4.420 nan 0.000 0.215 200 P C 0.800 178.036 177.300 -0.106 0.000 1.157 200 P CA 1.578 64.564 63.100 -0.190 0.000 0.868 200 P CB -0.198 31.435 31.700 -0.111 0.000 0.788 201 F N -1.610 118.328 119.950 -0.021 0.000 2.771 201 F HA 0.520 5.048 4.527 0.002 0.000 0.299 201 F C 0.602 176.389 175.800 -0.023 0.000 1.177 201 F CA -0.082 57.907 58.000 -0.018 0.000 1.450 201 F CB -0.221 38.771 39.000 -0.015 0.000 1.114 201 F HN -0.096 nan 8.300 nan 0.000 0.587 202 A N 1.024 123.913 122.820 0.114 0.000 3.134 202 A HA 0.293 4.614 4.320 0.002 0.000 0.237 202 A C -2.839 174.709 177.584 -0.059 0.000 1.233 202 A CA -0.924 51.164 52.037 0.085 0.000 1.112 202 A CB -0.682 18.448 19.000 0.217 0.000 1.365 202 A HN 0.069 nan 8.150 nan 0.000 0.796 203 P HA 0.046 nan 4.420 nan 0.000 0.266 203 P C 1.259 178.529 177.300 -0.051 0.000 1.195 203 P CA -0.051 63.002 63.100 -0.078 0.000 0.768 203 P CB 0.971 32.631 31.700 -0.066 0.000 0.838 204 L N 2.621 123.808 121.223 -0.059 0.000 2.042 204 L HA -0.227 4.114 4.340 0.002 0.000 0.210 204 L C 2.732 179.626 176.870 0.039 0.000 1.076 204 L CA 1.724 56.559 54.840 -0.008 0.000 0.749 204 L CB -0.234 41.810 42.059 -0.024 0.000 0.893 204 L HN 0.294 nan 8.230 nan 0.000 0.432 205 R N -0.090 120.357 120.500 -0.088 0.000 2.075 205 R HA -0.161 4.180 4.340 0.002 0.000 0.232 205 R C 1.930 178.305 176.300 0.125 0.000 1.126 205 R CA 1.924 57.941 56.100 -0.139 0.000 0.963 205 R CB -0.231 29.862 30.300 -0.345 0.000 0.858 205 R HN 0.433 nan 8.270 nan 0.000 0.435 206 D N -1.162 119.271 120.400 0.056 0.000 2.097 206 D HA -0.095 4.546 4.640 0.002 0.000 0.197 206 D C 1.740 178.091 176.300 0.085 0.000 0.984 206 D CA 1.833 55.869 54.000 0.061 0.000 0.826 206 D CB -0.361 40.459 40.800 0.032 0.000 0.973 206 D HN 0.225 nan 8.370 nan 0.000 0.460 207 T N 1.385 115.992 114.554 0.088 0.000 2.732 207 T HA -0.048 4.304 4.350 0.002 0.000 0.261 207 T C 1.992 176.784 174.700 0.153 0.000 1.040 207 T CA 0.295 62.465 62.100 0.116 0.000 1.145 207 T CB -0.012 68.877 68.868 0.036 0.000 0.866 207 T HN 0.027 nan 8.240 nan 0.000 0.427 208 I N 2.033 122.729 120.570 0.210 0.000 2.264 208 I HA -0.122 4.049 4.170 0.002 0.000 0.248 208 I C 2.864 179.004 176.117 0.038 0.000 1.111 208 I CA 0.886 62.324 61.300 0.230 0.000 1.382 208 I CB -1.615 36.639 38.000 0.422 0.000 1.060 208 I HN 0.190 nan 8.210 nan 0.000 0.418 209 A N 0.375 123.241 122.820 0.076 0.000 1.902 209 A HA -0.155 4.166 4.320 0.002 0.000 0.217 209 A C 2.380 179.912 177.584 -0.087 0.000 1.181 209 A CA 1.305 53.331 52.037 -0.017 0.000 0.623 209 A CB -0.699 18.344 19.000 0.072 0.000 0.818 209 A HN 0.403 nan 8.150 nan 0.000 0.443 210 L N -0.826 120.378 121.223 -0.031 0.000 2.341 210 L HA -0.014 4.327 4.340 0.002 0.000 0.214 210 L C 2.171 179.012 176.870 -0.048 0.000 1.115 210 L CA 0.368 55.194 54.840 -0.024 0.000 0.820 210 L CB 0.094 42.171 42.059 0.031 0.000 0.944 210 L HN 0.258 nan 8.230 nan 0.000 0.452 211 V N -0.430 119.436 119.914 -0.080 0.000 2.788 211 V HA -0.070 4.051 4.120 0.002 0.000 0.251 211 V C 2.569 178.515 176.094 -0.247 0.000 1.068 211 V CA 1.248 63.471 62.300 -0.128 0.000 1.090 211 V CB 0.105 31.816 31.823 -0.187 0.000 0.710 211 V HN 0.417 nan 8.190 nan 0.000 0.467 212 A N 0.112 122.627 122.820 -0.509 0.000 1.908 212 A HA -0.249 4.072 4.320 0.002 0.000 0.218 212 A C 1.957 179.304 177.584 -0.396 0.000 1.181 212 A CA 2.108 53.645 52.037 -0.832 0.000 0.627 212 A CB -0.495 17.979 19.000 -0.877 0.000 0.818 212 A HN 0.537 nan 8.150 nan 0.000 0.445 213 D N -0.004 120.266 120.400 -0.218 0.000 2.123 213 D HA -0.000 4.641 4.640 0.002 0.000 0.200 213 D C 2.153 178.435 176.300 -0.029 0.000 0.976 213 D CA 1.432 55.364 54.000 -0.113 0.000 0.831 213 D CB -0.440 40.315 40.800 -0.075 0.000 0.974 213 D HN 0.431 nan 8.370 nan 0.000 0.469 214 A N 0.562 123.409 122.820 0.046 0.000 2.067 214 A HA -0.086 4.236 4.320 0.002 0.000 0.219 214 A C 2.104 179.849 177.584 0.268 0.000 1.158 214 A CA 1.008 53.184 52.037 0.231 0.000 0.661 214 A CB -0.423 18.744 19.000 0.278 0.000 0.801 214 A HN 0.202 nan 8.150 nan 0.000 0.452 215 M N -0.667 118.938 119.600 0.010 0.000 2.115 215 M HA -0.056 4.426 4.480 0.002 0.000 0.261 215 M C 2.220 178.344 176.300 -0.293 0.000 1.079 215 M CA 1.490 56.542 55.300 -0.414 0.000 1.143 215 M CB -0.080 32.281 32.600 -0.398 0.000 1.332 215 M HN 0.331 nan 8.290 nan 0.000 0.421 216 R N -0.302 120.081 120.500 -0.194 0.000 2.081 216 R HA -0.096 4.245 4.340 0.002 0.000 0.235 216 R C 2.363 178.616 176.300 -0.077 0.000 1.131 216 R CA 1.676 57.689 56.100 -0.145 0.000 0.960 216 R CB -0.495 29.732 30.300 -0.122 0.000 0.856 216 R HN 0.421 nan 8.270 nan 0.000 0.436 217 R N 0.474 120.969 120.500 -0.009 0.000 2.075 217 R HA -0.066 4.276 4.340 0.002 0.000 0.230 217 R C 2.462 178.791 176.300 0.050 0.000 1.140 217 R CA 1.531 57.672 56.100 0.068 0.000 0.928 217 R CB -0.562 29.855 30.300 0.195 0.000 0.834 217 R HN 0.238 nan 8.270 nan 0.000 0.429 218 A N 1.221 124.057 122.820 0.027 0.000 1.940 218 A HA -0.235 4.086 4.320 0.002 0.000 0.219 218 A C 2.063 179.580 177.584 -0.112 0.000 1.176 218 A CA 1.459 53.429 52.037 -0.112 0.000 0.631 218 A CB -0.473 18.458 19.000 -0.115 0.000 0.814 218 A HN 0.417 nan 8.150 nan 0.000 0.446 219 Q N -0.696 119.016 119.800 -0.147 0.000 2.167 219 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 219 Q C 1.238 177.192 176.000 -0.078 0.000 0.970 219 Q CA 1.319 57.037 55.803 -0.142 0.000 0.855 219 Q CB -0.171 28.463 28.738 -0.172 0.000 0.911 219 Q HN 0.595 nan 8.270 nan 0.000 0.438 220 D N 0.476 120.841 120.400 -0.058 0.000 2.194 220 D HA -0.091 4.551 4.640 0.002 0.000 0.204 220 D C 1.437 177.727 176.300 -0.017 0.000 0.964 220 D CA 0.928 54.910 54.000 -0.032 0.000 0.846 220 D CB 0.194 40.982 40.800 -0.020 0.000 0.962 220 D HN 0.338 nan 8.370 nan 0.000 0.490 221 E N -0.250 119.941 120.200 -0.014 0.000 2.060 221 E HA -0.044 4.308 4.350 0.002 0.000 0.189 221 E C 1.905 178.495 176.600 -0.018 0.000 0.974 221 E CA 0.767 57.163 56.400 -0.007 0.000 0.808 221 E CB 0.080 29.781 29.700 0.001 0.000 0.768 221 E HN -0.003 nan 8.360 nan 0.000 0.453 222 T N -1.271 113.263 114.554 -0.033 0.000 2.894 222 T HA 0.052 4.403 4.350 0.002 0.000 0.258 222 T C 1.255 175.943 174.700 -0.021 0.000 1.043 222 T CA 1.203 63.284 62.100 -0.031 0.000 1.141 222 T CB -0.158 68.681 68.868 -0.048 0.000 0.873 222 T HN 0.444 nan 8.240 nan 0.000 0.449 223 G N 1.495 110.281 108.800 -0.023 0.000 2.137 223 G HA2 -0.173 3.789 3.960 0.002 0.000 0.237 223 G HA3 -0.173 3.789 3.960 0.002 0.000 0.237 223 G C -0.167 174.728 174.900 -0.008 0.000 1.002 223 G CA 0.220 45.312 45.100 -0.013 0.000 0.702 223 G HN 0.558 nan 8.290 nan 0.000 0.515 224 E N -0.657 119.533 120.200 -0.017 0.000 2.336 224 E HA 0.689 5.041 4.350 0.002 0.000 0.267 224 E C 0.128 176.719 176.600 -0.015 0.000 0.906 224 E CA -0.450 55.946 56.400 -0.007 0.000 0.781 224 E CB 1.913 31.611 29.700 -0.003 0.000 1.261 224 E HN 0.622 nan 8.360 nan 0.000 0.436 225 A N 2.646 125.478 122.820 0.019 0.000 2.309 225 A HA 0.452 4.773 4.320 0.002 0.000 0.298 225 A C -0.559 177.041 177.584 0.025 0.000 1.165 225 A CA -0.455 51.631 52.037 0.083 0.000 0.821 225 A CB 0.463 19.544 19.000 0.136 0.000 1.102 225 A HN 0.397 nan 8.150 nan 0.000 0.500 226 K N 2.274 122.670 120.400 -0.006 0.000 2.375 226 K HA 0.685 5.007 4.320 0.002 0.000 0.249 226 K C -1.501 175.114 176.600 0.026 0.000 0.942 226 K CA -0.515 55.673 56.287 -0.164 0.000 0.806 226 K CB 2.022 34.051 32.500 -0.785 0.000 1.227 226 K HN 0.585 nan 8.250 nan 0.000 0.430 227 L N 1.360 122.671 121.223 0.146 0.000 2.346 227 L HA 0.597 4.939 4.340 0.002 0.000 0.274 227 L C -0.720 176.386 176.870 0.394 0.000 1.007 227 L CA -1.028 53.951 54.840 0.232 0.000 0.818 227 L CB 0.982 43.147 42.059 0.177 0.000 1.284 227 L HN 0.474 nan 8.230 nan 0.000 0.424 228 F N 0.720 120.720 119.950 0.084 0.000 2.546 228 F HA 0.617 5.145 4.527 0.002 0.000 0.320 228 F C -0.139 175.515 175.800 -0.244 0.000 1.076 228 F CA -0.484 57.539 58.000 0.039 0.000 0.928 228 F CB 2.321 41.514 39.000 0.321 0.000 1.189 228 F HN 0.342 nan 8.300 nan 0.000 0.465 229 S N 3.849 118.906 115.700 -1.072 0.000 2.667 229 S HA 0.761 5.232 4.470 0.002 0.000 0.304 229 S C -0.852 173.224 174.600 -0.874 0.000 1.135 229 S CA -0.451 57.302 58.200 -0.746 0.000 1.125 229 S CB 0.044 62.855 63.200 -0.648 0.000 0.996 229 S HN 0.882 nan 8.310 nan 0.000 0.474 230 A N 4.690 127.230 122.820 -0.467 0.000 2.289 230 A HA 0.416 4.737 4.320 0.002 0.000 0.298 230 A C 0.343 177.871 177.584 -0.093 0.000 1.208 230 A CA -0.678 51.272 52.037 -0.146 0.000 0.845 230 A CB 0.163 19.223 19.000 0.100 0.000 1.125 230 A HN 0.870 nan 8.150 nan 0.000 0.517 231 N N 2.649 121.315 118.700 -0.057 0.000 2.442 231 N HA 0.229 4.970 4.740 0.002 0.000 0.265 231 N C 0.338 175.845 175.510 -0.004 0.000 1.138 231 N CA -0.079 52.947 53.050 -0.040 0.000 0.956 231 N CB 0.362 38.829 38.487 -0.033 0.000 1.067 231 N HN 0.676 nan 8.380 nan 0.000 0.474 232 I N -0.105 120.461 120.570 -0.007 0.000 4.050 232 I HA 0.230 4.401 4.170 0.002 0.000 0.327 232 I C 0.024 176.150 176.117 0.016 0.000 1.473 232 I CA -0.549 60.761 61.300 0.015 0.000 1.124 232 I CB 0.399 38.410 38.000 0.017 0.000 1.129 232 I HN 0.149 nan 8.210 nan 0.000 0.428 233 T N 2.995 117.546 114.554 -0.006 0.000 2.940 233 T HA 0.556 4.907 4.350 0.002 0.000 0.309 233 T C 0.214 174.908 174.700 -0.009 0.000 1.056 233 T CA 0.654 62.744 62.100 -0.017 0.000 1.137 233 T CB 0.958 69.804 68.868 -0.037 0.000 0.976 233 T HN 0.650 nan 8.240 nan 0.000 0.547 234 A N 2.605 125.420 122.820 -0.008 0.000 2.511 234 A HA 0.579 4.900 4.320 0.002 0.000 0.293 234 A C 0.206 177.789 177.584 -0.001 0.000 1.098 234 A CA -0.646 51.391 52.037 -0.001 0.000 0.643 234 A CB 0.598 19.607 19.000 0.016 0.000 1.302 234 A HN 0.610 nan 8.150 nan 0.000 0.446 235 D N 0.148 120.551 120.400 0.006 0.000 2.214 235 D HA 0.074 4.715 4.640 0.002 0.000 0.217 235 D C 0.053 176.368 176.300 0.026 0.000 0.973 235 D CA 1.381 55.386 54.000 0.008 0.000 0.880 235 D CB 0.006 40.812 40.800 0.009 0.000 1.031 235 D HN 0.544 nan 8.370 nan 0.000 0.468 236 D N 0.728 121.155 120.400 0.046 0.000 2.371 236 D HA 0.019 4.660 4.640 0.002 0.000 0.256 236 D C -1.624 174.729 176.300 0.089 0.000 1.193 236 D CA -1.659 52.396 54.000 0.093 0.000 0.881 236 D CB 1.514 42.381 40.800 0.111 0.000 1.143 236 D HN -0.024 nan 8.370 nan 0.000 0.473 237 P HA -0.123 nan 4.420 nan 0.000 0.225 237 P C 1.073 178.256 177.300 -0.196 0.000 1.148 237 P CA 0.829 63.874 63.100 -0.091 0.000 0.779 237 P CB 0.013 31.604 31.700 -0.181 0.000 0.780 238 F N 0.304 120.261 119.950 0.012 0.000 2.743 238 F HA 0.038 4.567 4.527 0.002 0.000 0.297 238 F C 2.388 178.211 175.800 0.038 0.000 1.131 238 F CA 0.675 58.686 58.000 0.020 0.000 1.426 238 F CB -0.234 38.772 39.000 0.010 0.000 1.116 238 F HN -0.026 nan 8.300 nan 0.000 0.583 239 E N 0.416 120.714 120.200 0.164 0.000 2.364 239 E HA 0.026 4.377 4.350 0.002 0.000 0.196 239 E C 1.849 178.504 176.600 0.091 0.000 0.990 239 E CA 0.703 57.170 56.400 0.112 0.000 0.886 239 E CB -0.288 29.460 29.700 0.080 0.000 0.866 239 E HN 0.413 nan 8.360 nan 0.000 0.493 240 I N 0.383 120.996 120.570 0.073 0.000 2.233 240 I HA -0.152 4.019 4.170 0.002 0.000 0.243 240 I C 2.134 178.354 176.117 0.173 0.000 1.093 240 I CA 0.831 62.181 61.300 0.084 0.000 1.380 240 I CB -0.086 37.940 38.000 0.043 0.000 1.067 240 I HN 0.182 nan 8.210 nan 0.000 0.413 241 I N 0.651 121.304 120.570 0.139 0.000 2.226 241 I HA -0.316 3.855 4.170 0.002 0.000 0.245 241 I C 2.750 179.063 176.117 0.327 0.000 1.100 241 I CA 1.386 62.835 61.300 0.248 0.000 1.374 241 I CB -0.379 37.586 38.000 -0.058 0.000 1.057 241 I HN 0.197 nan 8.210 nan 0.000 0.413 242 A N 0.805 123.746 122.820 0.202 0.000 1.940 242 A HA -0.226 4.095 4.320 0.002 0.000 0.219 242 A C 2.361 180.059 177.584 0.189 0.000 1.176 242 A CA 1.662 53.808 52.037 0.182 0.000 0.631 242 A CB -0.529 18.552 19.000 0.134 0.000 0.814 242 A HN 0.361 nan 8.150 nan 0.000 0.446 243 R N -1.053 119.542 120.500 0.158 0.000 2.075 243 R HA 0.013 4.354 4.340 0.002 0.000 0.226 243 R C 2.470 178.832 176.300 0.103 0.000 1.114 243 R CA 0.818 57.009 56.100 0.151 0.000 0.972 243 R CB -0.663 29.696 30.300 0.098 0.000 0.869 243 R HN 0.497 nan 8.270 nan 0.000 0.437 244 G N 1.815 110.637 108.800 0.037 0.000 2.586 244 G HA2 -0.313 3.649 3.960 0.002 0.000 0.218 244 G HA3 -0.313 3.649 3.960 0.002 0.000 0.218 244 G C 1.145 175.858 174.900 -0.312 0.000 1.216 244 G CA 0.961 45.841 45.100 -0.367 0.000 0.786 244 G HN 0.335 nan 8.290 nan 0.000 0.583 245 E N -0.662 119.569 120.200 0.051 0.000 2.110 245 E HA -0.150 4.201 4.350 0.002 0.000 0.193 245 E C 2.117 178.788 176.600 0.117 0.000 0.988 245 E CA 1.038 57.520 56.400 0.137 0.000 0.804 245 E CB -0.265 29.581 29.700 0.242 0.000 0.745 245 E HN 0.650 nan 8.360 nan 0.000 0.458 246 Y N 1.581 121.915 120.300 0.057 0.000 2.089 246 Y HA -0.252 4.300 4.550 0.002 0.000 0.282 246 Y C 2.318 178.269 175.900 0.086 0.000 1.139 246 Y CA 1.291 59.432 58.100 0.067 0.000 1.123 246 Y CB -0.293 38.206 38.460 0.065 0.000 0.980 246 Y HN -0.224 nan 8.280 nan 0.000 0.493 247 V N 1.178 121.114 119.914 0.037 0.000 2.453 247 V HA -0.355 3.767 4.120 0.002 0.000 0.252 247 V C 2.242 178.361 176.094 0.042 0.000 1.068 247 V CA 2.164 64.486 62.300 0.037 0.000 1.070 247 V CB -0.698 31.164 31.823 0.065 0.000 0.664 247 V HN 0.510 nan 8.190 nan 0.000 0.461 248 L N -1.004 120.182 121.223 -0.062 0.000 2.375 248 L HA 0.027 4.369 4.340 0.002 0.000 0.215 248 L C 2.412 179.295 176.870 0.020 0.000 1.108 248 L CA 0.809 55.634 54.840 -0.025 0.000 0.830 248 L CB -0.464 41.546 42.059 -0.082 0.000 0.959 248 L HN 0.339 nan 8.230 nan 0.000 0.457 249 E N 0.203 120.379 120.200 -0.039 0.000 2.152 249 E HA -0.142 4.209 4.350 0.002 0.000 0.192 249 E C 1.653 178.199 176.600 -0.090 0.000 0.983 249 E CA 1.226 57.599 56.400 -0.044 0.000 0.818 249 E CB 0.296 29.975 29.700 -0.036 0.000 0.758 249 E HN 0.326 nan 8.360 nan 0.000 0.467 250 T N -0.268 114.176 114.554 -0.183 0.000 3.054 250 T HA 0.015 4.366 4.350 0.002 0.000 0.259 250 T C 0.941 175.533 174.700 -0.180 0.000 1.092 250 T CA 0.199 62.149 62.100 -0.250 0.000 1.121 250 T CB -0.061 68.504 68.868 -0.504 0.000 0.912 250 T HN 0.091 nan 8.240 nan 0.000 0.489 251 F N 1.413 121.275 119.950 -0.147 0.000 2.710 251 F HA 0.260 4.788 4.527 0.002 0.000 0.298 251 F C 2.085 177.826 175.800 -0.098 0.000 1.137 251 F CA 0.094 58.030 58.000 -0.107 0.000 1.444 251 F CB -0.746 38.212 39.000 -0.071 0.000 1.111 251 F HN 0.272 nan 8.300 nan 0.000 0.580 252 G N 1.346 110.181 108.800 0.059 0.000 2.704 252 G HA2 -0.473 3.488 3.960 0.002 0.000 0.344 252 G HA3 -0.473 3.488 3.960 0.002 0.000 0.344 252 G C 1.531 176.455 174.900 0.040 0.000 1.200 252 G CA 0.961 46.072 45.100 0.019 0.000 0.962 252 G HN 0.393 nan 8.290 nan 0.000 0.552 253 E N 1.081 121.287 120.200 0.009 0.000 2.204 253 E HA -0.064 4.287 4.350 0.002 0.000 0.194 253 E C 1.489 178.100 176.600 0.018 0.000 0.989 253 E CA 1.431 57.837 56.400 0.010 0.000 0.824 253 E CB -0.291 29.398 29.700 -0.019 0.000 0.756 253 E HN 0.517 nan 8.360 nan 0.000 0.477 254 N N 0.843 119.535 118.700 -0.014 0.000 2.313 254 N HA 0.167 4.908 4.740 0.002 0.000 0.207 254 N C 0.930 176.522 175.510 0.136 0.000 1.141 254 N CA 0.611 53.585 53.050 -0.127 0.000 0.830 254 N CB 0.744 39.087 38.487 -0.239 0.000 1.008 254 N HN 0.279 nan 8.380 nan 0.000 0.481 255 A N 0.295 123.207 122.820 0.153 0.000 2.216 255 A HA -0.063 4.258 4.320 0.002 0.000 0.214 255 A C 1.936 179.566 177.584 0.076 0.000 1.160 255 A CA 1.018 53.114 52.037 0.097 0.000 0.725 255 A CB -0.203 18.842 19.000 0.075 0.000 0.784 255 A HN 0.297 nan 8.150 nan 0.000 0.472 256 S N -1.891 113.910 115.700 0.168 0.000 2.577 256 S HA 0.105 4.576 4.470 0.002 0.000 0.219 256 S C 0.996 175.618 174.600 0.038 0.000 0.962 256 S CA 0.020 58.277 58.200 0.095 0.000 0.921 256 S CB -0.602 62.643 63.200 0.076 0.000 0.789 256 S HN 0.742 nan 8.310 nan 0.000 0.497 257 H N 0.305 119.356 119.070 -0.032 0.000 2.705 257 H HA 0.327 4.885 4.556 0.002 0.000 0.269 257 H C -0.328 174.947 175.328 -0.088 0.000 0.998 257 H CA -0.031 55.994 56.048 -0.038 0.000 1.193 257 H CB 0.903 30.658 29.762 -0.013 0.000 1.485 257 H HN 0.283 nan 8.280 nan 0.000 0.521 258 V N 2.011 121.892 119.914 -0.054 0.000 2.383 258 V HA 0.440 4.562 4.120 0.002 0.000 0.275 258 V C 0.514 176.552 176.094 -0.094 0.000 1.036 258 V CA -0.751 61.422 62.300 -0.213 0.000 0.889 258 V CB 1.130 32.651 31.823 -0.504 0.000 0.985 258 V HN 0.241 nan 8.190 nan 0.000 0.459 259 A N 5.769 128.549 122.820 -0.067 0.000 2.293 259 A HA 0.849 5.170 4.320 0.002 0.000 0.302 259 A C -0.552 177.048 177.584 0.026 0.000 1.119 259 A CA -0.576 51.527 52.037 0.109 0.000 0.823 259 A CB 0.599 19.730 19.000 0.218 0.000 1.097 259 A HN 0.828 nan 8.150 nan 0.000 0.491 260 L N 2.200 123.481 121.223 0.097 0.000 2.298 260 L HA 0.359 4.700 4.340 0.002 0.000 0.284 260 L C -0.808 176.104 176.870 0.070 0.000 1.013 260 L CA -0.730 54.112 54.840 0.003 0.000 0.824 260 L CB 1.524 43.554 42.059 -0.048 0.000 1.221 260 L HN 0.650 nan 8.230 nan 0.000 0.418 261 L N 6.048 127.271 121.223 -0.000 0.000 2.257 261 L HA 0.544 4.885 4.340 0.002 0.000 0.290 261 L C -0.641 176.214 176.870 -0.025 0.000 1.044 261 L CA -0.132 54.692 54.840 -0.026 0.000 0.810 261 L CB 1.357 43.301 42.059 -0.192 0.000 1.193 261 L HN 0.244 nan 8.230 nan 0.000 0.425 262 V N 4.537 124.444 119.914 -0.011 0.000 2.448 262 V HA 0.327 4.448 4.120 0.002 0.000 0.295 262 V C -0.268 175.747 176.094 -0.132 0.000 1.025 262 V CA -0.708 61.550 62.300 -0.069 0.000 0.859 262 V CB 1.502 33.270 31.823 -0.092 0.000 0.988 262 V HN 0.697 nan 8.190 nan 0.000 0.431 263 D N 3.844 124.169 120.400 -0.125 0.000 2.517 263 D HA 0.181 4.823 4.640 0.002 0.000 0.220 263 D C 1.340 177.518 176.300 -0.202 0.000 1.158 263 D CA 0.245 54.151 54.000 -0.157 0.000 0.992 263 D CB 1.167 41.880 40.800 -0.144 0.000 1.058 263 D HN 0.699 nan 8.370 nan 0.000 0.516 264 G N 1.828 110.361 108.800 -0.445 0.000 2.559 264 G HA2 -0.287 3.675 3.960 0.002 0.000 0.216 264 G HA3 -0.287 3.675 3.960 0.002 0.000 0.216 264 G C 1.101 175.958 174.900 -0.072 0.000 1.126 264 G CA 0.320 45.081 45.100 -0.565 0.000 0.778 264 G HN 0.541 nan 8.290 nan 0.000 0.543 265 Y N -0.444 119.867 120.300 0.017 0.000 2.436 265 Y HA 0.285 4.836 4.550 0.002 0.000 0.288 265 Y C 2.431 178.362 175.900 0.052 0.000 1.112 265 Y CA 0.604 58.792 58.100 0.148 0.000 1.220 265 Y CB 0.375 38.958 38.460 0.206 0.000 1.073 265 Y HN 0.021 nan 8.280 nan 0.000 0.552 266 V N -0.470 119.517 119.914 0.121 0.000 2.878 266 V HA 0.059 4.181 4.120 0.002 0.000 0.250 266 V C 1.886 177.963 176.094 -0.028 0.000 1.075 266 V CA 1.418 63.751 62.300 0.054 0.000 1.096 266 V CB 0.050 31.907 31.823 0.057 0.000 0.724 266 V HN 0.480 nan 8.190 nan 0.000 0.467 267 A N -1.511 121.279 122.820 -0.050 0.000 2.229 267 A HA 0.629 4.950 4.320 0.002 0.000 0.211 267 A C 1.194 178.743 177.584 -0.058 0.000 1.193 267 A CA 0.929 52.935 52.037 -0.052 0.000 0.879 267 A CB 0.100 19.069 19.000 -0.053 0.000 0.911 267 A HN 1.151 nan 8.150 nan 0.000 0.492 268 G N -1.901 106.855 108.800 -0.074 0.000 2.685 268 G HA2 0.240 4.202 3.960 0.002 0.000 0.387 268 G HA3 0.240 4.202 3.960 0.002 0.000 0.387 268 G C 0.931 175.812 174.900 -0.032 0.000 1.324 268 G CA 0.038 45.104 45.100 -0.057 0.000 0.878 268 G HN 1.354 nan 8.290 nan 0.000 0.527 269 A N -0.667 122.157 122.820 0.008 0.000 1.948 269 A HA 0.215 4.536 4.320 0.002 0.000 0.220 269 A C 2.960 180.550 177.584 0.009 0.000 1.177 269 A CA 3.774 55.833 52.037 0.037 0.000 0.636 269 A CB -0.944 18.092 19.000 0.060 0.000 0.815 269 A HN 2.478 nan 8.150 nan 0.000 0.449 270 A N -0.636 122.181 122.820 -0.006 0.000 1.968 270 A HA 0.282 4.603 4.320 0.002 0.000 0.217 270 A C 2.408 179.970 177.584 -0.037 0.000 1.169 270 A CA 1.736 53.763 52.037 -0.018 0.000 0.638 270 A CB -0.727 18.265 19.000 -0.013 0.000 0.812 270 A HN 0.976 nan 8.150 nan 0.000 0.446 271 A N -0.077 122.717 122.820 -0.043 0.000 1.897 271 A HA 0.067 4.388 4.320 0.002 0.000 0.215 271 A C 1.971 179.518 177.584 -0.062 0.000 1.181 271 A CA 1.297 53.302 52.037 -0.054 0.000 0.620 271 A CB -0.395 18.567 19.000 -0.065 0.000 0.821 271 A HN 0.347 nan 8.150 nan 0.000 0.443 272 I N 0.554 121.079 120.570 -0.075 0.000 2.099 272 I HA -0.181 3.990 4.170 0.002 0.000 0.239 272 I C 2.311 178.411 176.117 -0.028 0.000 1.066 272 I CA 2.077 63.333 61.300 -0.072 0.000 1.324 272 I CB -1.807 36.163 38.000 -0.050 0.000 1.037 272 I HN 0.237 nan 8.210 nan 0.000 0.401 273 T N 0.287 114.830 114.554 -0.019 0.000 3.098 273 T HA -0.080 4.271 4.350 0.002 0.000 0.266 273 T C 1.666 176.328 174.700 -0.063 0.000 1.145 273 T CA 1.150 63.235 62.100 -0.025 0.000 1.092 273 T CB -0.293 68.565 68.868 -0.016 0.000 0.908 273 T HN 0.362 nan 8.240 nan 0.000 0.526 274 T N 1.108 115.616 114.554 -0.076 0.000 3.009 274 T HA 0.244 4.595 4.350 0.002 0.000 0.258 274 T C 2.399 177.008 174.700 -0.151 0.000 1.063 274 T CA 0.670 62.688 62.100 -0.137 0.000 1.139 274 T CB -0.132 68.657 68.868 -0.133 0.000 0.890 274 T HN 0.425 nan 8.240 nan 0.000 0.471 275 A N 2.155 124.954 122.820 -0.035 0.000 1.855 275 A HA 0.072 4.393 4.320 0.002 0.000 0.213 275 A C 2.226 179.844 177.584 0.057 0.000 1.195 275 A CA 1.463 53.561 52.037 0.102 0.000 0.610 275 A CB -0.501 18.573 19.000 0.124 0.000 0.837 275 A HN 0.304 nan 8.150 nan 0.000 0.444 276 R N 0.354 120.859 120.500 0.009 0.000 2.103 276 R HA -0.097 4.244 4.340 0.002 0.000 0.242 276 R C 2.048 178.328 176.300 -0.035 0.000 1.142 276 R CA 2.176 58.273 56.100 -0.005 0.000 0.960 276 R CB -0.461 29.831 30.300 -0.013 0.000 0.858 276 R HN 0.531 nan 8.270 nan 0.000 0.439 277 R N -1.015 119.438 120.500 -0.079 0.000 2.173 277 R HA 0.074 4.416 4.340 0.002 0.000 0.208 277 R C 2.036 178.228 176.300 -0.180 0.000 1.035 277 R CA 0.935 56.970 56.100 -0.107 0.000 1.004 277 R CB -0.083 30.152 30.300 -0.109 0.000 0.917 277 R HN 0.078 nan 8.270 nan 0.000 0.462 278 R N 0.527 120.833 120.500 -0.323 0.000 2.189 278 R HA 0.056 4.397 4.340 0.002 0.000 0.203 278 R C -0.387 175.505 176.300 -0.681 0.000 1.012 278 R CA 0.786 56.538 56.100 -0.580 0.000 1.015 278 R CB 0.343 30.148 30.300 -0.825 0.000 0.938 278 R HN -0.012 nan 8.270 nan 0.000 0.472 279 F N 1.195 121.130 119.950 -0.025 0.000 2.622 279 F HA 0.452 4.981 4.527 0.002 0.000 0.338 279 F C -1.844 173.948 175.800 -0.013 0.000 1.334 279 F CA -2.495 55.498 58.000 -0.012 0.000 1.179 279 F CB 1.983 40.980 39.000 -0.006 0.000 1.471 279 F HN -0.058 nan 8.300 nan 0.000 0.576 280 P HA -0.004 nan 4.420 nan 0.000 0.236 280 P C 0.403 177.736 177.300 0.055 0.000 1.177 280 P CA 0.938 64.066 63.100 0.047 0.000 0.773 280 P CB 0.501 32.208 31.700 0.010 0.000 0.878 281 D N -0.466 119.984 120.400 0.083 0.000 2.342 281 D HA 0.112 4.753 4.640 0.002 0.000 0.221 281 D C -0.059 176.287 176.300 0.078 0.000 1.101 281 D CA 0.268 54.309 54.000 0.068 0.000 0.837 281 D CB -0.097 40.743 40.800 0.067 0.000 0.938 281 D HN 0.206 nan 8.370 nan 0.000 0.508 282 N N -0.423 118.335 118.700 0.097 0.000 2.240 282 N HA 0.263 5.004 4.740 0.002 0.000 0.302 282 N C -1.069 174.519 175.510 0.131 0.000 1.106 282 N CA -0.707 52.406 53.050 0.105 0.000 0.778 282 N CB 1.817 40.345 38.487 0.068 0.000 1.431 282 N HN -0.143 nan 8.380 nan 0.000 0.479 283 F N 2.089 122.039 119.950 -0.000 0.000 2.557 283 F HA 0.151 4.679 4.527 0.002 0.000 0.384 283 F C -0.050 175.776 175.800 0.045 0.000 1.057 283 F CA -0.082 57.920 58.000 0.003 0.000 1.169 283 F CB 0.250 39.251 39.000 0.001 0.000 1.070 283 F HN 0.309 nan 8.300 nan 0.000 0.554 284 L N 8.299 129.372 121.223 -0.249 0.000 2.328 284 L HA 0.166 4.507 4.340 0.002 0.000 0.280 284 L C -0.318 176.433 176.870 -0.199 0.000 1.111 284 L CA -0.402 54.366 54.840 -0.120 0.000 0.909 284 L CB -0.224 41.775 42.059 -0.101 0.000 1.277 284 L HN 0.657 nan 8.230 nan 0.000 0.433 285 H N 3.932 122.994 119.070 -0.014 0.000 2.934 285 H HA 0.029 4.587 4.556 0.002 0.000 0.273 285 H C -1.055 174.380 175.328 0.178 0.000 1.121 285 H CA -0.584 55.564 56.048 0.167 0.000 1.451 285 H CB 0.458 30.492 29.762 0.454 0.000 1.469 285 H HN 0.528 nan 8.280 nan 0.000 0.476 286 Y N 6.652 127.115 120.300 0.272 0.000 2.535 286 Y HA 0.113 4.665 4.550 0.002 0.000 0.349 286 Y C -0.704 175.409 175.900 0.356 0.000 0.992 286 Y CA -0.836 57.387 58.100 0.205 0.000 1.248 286 Y CB -0.461 38.020 38.460 0.035 0.000 1.124 286 Y HN 0.685 nan 8.280 nan 0.000 0.520 287 H N 5.597 124.886 119.070 0.364 0.000 2.580 287 H HA 0.365 4.922 4.556 0.002 0.000 0.322 287 H C -0.294 175.160 175.328 0.210 0.000 1.082 287 H CA -1.111 55.032 56.048 0.158 0.000 1.383 287 H CB 0.747 30.438 29.762 -0.117 0.000 1.450 287 H HN 0.661 nan 8.280 nan 0.000 0.505 288 R N 3.440 124.140 120.500 0.334 0.000 3.179 288 R HA 0.470 4.811 4.340 0.002 0.000 0.317 288 R C 0.306 176.566 176.300 -0.066 0.000 1.331 288 R CA -0.264 55.955 56.100 0.199 0.000 1.184 288 R CB -0.407 29.911 30.300 0.031 0.000 1.408 288 R HN 0.479 nan 8.270 nan 0.000 0.598 289 A N 0.765 123.360 122.820 -0.375 0.000 2.540 289 A HA 0.480 4.801 4.320 0.002 0.000 0.239 289 A C 1.345 178.886 177.584 -0.071 0.000 1.061 289 A CA 0.849 52.715 52.037 -0.284 0.000 0.758 289 A CB -0.418 18.274 19.000 -0.513 0.000 0.991 289 A HN 0.673 nan 8.150 nan 0.000 0.502 290 G N 2.194 110.976 108.800 -0.030 0.000 3.035 290 G HA2 -0.151 3.810 3.960 0.002 0.000 0.242 290 G HA3 -0.151 3.810 3.960 0.002 0.000 0.242 290 G C 0.921 175.648 174.900 -0.288 0.000 1.524 290 G CA 1.375 46.415 45.100 -0.100 0.000 1.038 290 G HN 2.803 nan 8.290 nan 0.000 0.561 291 H N -0.080 118.184 119.070 -1.343 0.000 4.596 291 H HA -0.375 4.182 4.556 0.003 0.000 0.075 291 H C 2.373 177.348 175.328 -0.587 0.000 0.481 291 H CA 4.196 59.327 56.048 -1.530 0.000 1.389 291 H CB -1.774 27.527 29.762 -0.768 0.000 1.420 291 H HN 2.287 nan 8.280 nan 0.000 0.852 292 G N 1.604 109.868 108.800 -0.894 0.000 2.773 292 G HA2 -0.224 3.737 3.960 0.002 0.000 0.224 292 G HA3 -0.224 3.737 3.960 0.002 0.000 0.224 292 G C 1.996 176.696 174.900 -0.335 0.000 1.078 292 G CA 2.953 47.676 45.100 -0.628 0.000 0.724 292 G HN 1.180 nan 8.290 nan 0.000 0.620 293 A N -0.325 122.337 122.820 -0.265 0.000 1.832 293 A HA 0.175 4.496 4.320 0.002 0.000 0.214 293 A C 2.555 180.066 177.584 -0.121 0.000 1.200 293 A CA 1.891 53.851 52.037 -0.129 0.000 0.610 293 A CB -0.612 18.365 19.000 -0.039 0.000 0.842 293 A HN 0.325 nan 8.150 nan 0.000 0.444 294 V N -1.036 118.801 119.914 -0.127 0.000 2.788 294 V HA -0.081 4.040 4.120 0.002 0.000 0.251 294 V C 2.497 178.458 176.094 -0.221 0.000 1.068 294 V CA 2.112 64.311 62.300 -0.169 0.000 1.090 294 V CB -0.271 31.449 31.823 -0.171 0.000 0.710 294 V HN 0.599 nan 8.190 nan 0.000 0.467 295 T N -0.214 114.209 114.554 -0.219 0.000 3.067 295 T HA 0.165 4.516 4.350 0.002 0.000 0.257 295 T C 1.177 175.800 174.700 -0.129 0.000 1.105 295 T CA 0.711 62.738 62.100 -0.122 0.000 1.104 295 T CB -0.443 68.328 68.868 -0.161 0.000 0.925 295 T HN 0.647 nan 8.240 nan 0.000 0.498 296 S N 2.382 117.977 115.700 -0.175 0.000 2.593 296 S HA 0.041 4.513 4.470 0.002 0.000 0.303 296 S C -1.361 173.199 174.600 -0.067 0.000 1.267 296 S CA -0.531 57.591 58.200 -0.130 0.000 1.047 296 S CB -0.045 63.093 63.200 -0.104 0.000 0.777 296 S HN 0.144 nan 8.310 nan 0.000 0.498 297 P HA 0.141 nan 4.420 nan 0.000 0.257 297 P C 0.228 177.512 177.300 -0.025 0.000 1.281 297 P CA 0.411 63.495 63.100 -0.026 0.000 0.826 297 P CB 0.424 32.113 31.700 -0.019 0.000 1.237 298 Q N -1.079 118.699 119.800 -0.037 0.000 2.093 298 Q HA 0.232 4.573 4.340 0.002 0.000 0.217 298 Q C -0.345 175.628 176.000 -0.045 0.000 0.785 298 Q CA -0.044 55.737 55.803 -0.037 0.000 1.038 298 Q CB 0.587 29.305 28.738 -0.033 0.000 1.190 298 Q HN -0.095 nan 8.270 nan 0.000 0.468 299 S N -0.170 115.502 115.700 -0.047 0.000 2.509 299 S HA 0.416 4.887 4.470 0.002 0.000 0.297 299 S C 0.059 174.626 174.600 -0.055 0.000 1.118 299 S CA -0.450 57.723 58.200 -0.046 0.000 1.074 299 S CB 1.163 64.334 63.200 -0.049 0.000 1.038 299 S HN 0.302 nan 8.310 nan 0.000 0.498 300 K N 2.008 122.357 120.400 -0.085 0.000 2.414 300 K HA 0.294 4.615 4.320 0.002 0.000 0.204 300 K C -0.178 176.418 176.600 -0.007 0.000 1.026 300 K CA 0.019 56.192 56.287 -0.190 0.000 1.108 300 K CB 0.613 32.762 32.500 -0.585 0.000 0.855 300 K HN 0.408 nan 8.250 nan 0.000 0.517 301 R N -1.149 119.380 120.500 0.049 0.000 2.854 301 R HA 0.613 4.955 4.340 0.002 0.000 0.271 301 R C 0.339 176.667 176.300 0.046 0.000 0.994 301 R CA -0.198 55.962 56.100 0.100 0.000 0.945 301 R CB 1.841 32.191 30.300 0.083 0.000 1.194 301 R HN 0.137 nan 8.270 nan 0.000 0.476 302 G N 0.433 109.269 108.800 0.061 0.000 2.742 302 G HA2 -0.259 3.702 3.960 0.002 0.000 0.255 302 G HA3 -0.259 3.702 3.960 0.002 0.000 0.255 302 G C -1.321 173.620 174.900 0.068 0.000 1.322 302 G CA 0.293 45.338 45.100 -0.092 0.000 0.967 302 G HN 0.755 nan 8.290 nan 0.000 0.556 303 Y N -0.827 119.588 120.300 0.190 0.000 2.638 303 Y HA 0.761 5.313 4.550 0.003 0.000 0.335 303 Y C 0.401 176.396 175.900 0.158 0.000 1.155 303 Y CA -0.456 57.772 58.100 0.214 0.000 1.046 303 Y CB 0.294 38.899 38.460 0.241 0.000 1.303 303 Y HN 1.187 nan 8.280 nan 0.000 0.460 304 T N -1.755 113.044 114.554 0.409 0.000 2.810 304 T HA 0.589 4.940 4.350 0.002 0.000 0.277 304 T C 1.203 176.130 174.700 0.378 0.000 0.973 304 T CA -0.115 62.133 62.100 0.246 0.000 0.949 304 T CB 1.158 70.056 68.868 0.049 0.000 1.075 304 T HN 1.131 nan 8.240 nan 0.000 0.537 305 A N -0.249 122.746 122.820 0.291 0.000 1.968 305 A HA 0.115 4.436 4.320 0.002 0.000 0.217 305 A C 1.881 179.625 177.584 0.267 0.000 1.169 305 A CA 0.845 53.077 52.037 0.325 0.000 0.638 305 A CB -1.167 17.988 19.000 0.259 0.000 0.812 305 A HN 0.841 nan 8.150 nan 0.000 0.446 306 F N 0.413 120.430 119.950 0.112 0.000 2.134 306 F HA -0.147 4.382 4.527 0.002 0.000 0.299 306 F C 2.129 177.993 175.800 0.107 0.000 1.097 306 F CA 2.028 60.072 58.000 0.074 0.000 1.264 306 F CB -0.089 38.943 39.000 0.052 0.000 1.001 306 F HN 0.029 nan 8.300 nan 0.000 0.479 307 V N -0.040 120.077 119.914 0.338 0.000 2.548 307 V HA -0.271 3.850 4.120 0.002 0.000 0.249 307 V C 2.372 178.503 176.094 0.063 0.000 1.055 307 V CA 2.091 64.564 62.300 0.288 0.000 1.065 307 V CB -0.971 31.110 31.823 0.430 0.000 0.681 307 V HN 0.529 nan 8.190 nan 0.000 0.462 308 H N -0.362 118.661 119.070 -0.079 0.000 2.267 308 H HA -0.252 4.305 4.556 0.002 0.000 0.297 308 H C 2.288 177.496 175.328 -0.200 0.000 1.080 308 H CA 2.267 58.210 56.048 -0.175 0.000 1.278 308 H CB 0.084 29.906 29.762 0.099 0.000 1.365 308 H HN 0.502 nan 8.280 nan 0.000 0.489 309 C N 0.995 120.141 119.300 -0.257 0.000 2.448 309 C HA -0.003 4.458 4.460 0.002 0.000 0.280 309 C C 2.581 177.349 174.990 -0.369 0.000 1.398 309 C CA 0.412 59.174 59.018 -0.427 0.000 1.774 309 C CB -0.669 26.869 27.740 -0.337 0.000 1.888 309 C HN 0.562 nan 8.230 nan 0.000 0.519 310 K N 0.615 120.813 120.400 -0.338 0.000 2.155 310 K HA -0.024 4.297 4.320 0.002 0.000 0.203 310 K C 2.070 178.606 176.600 -0.107 0.000 1.052 310 K CA 0.984 57.088 56.287 -0.305 0.000 0.948 310 K CB -0.184 32.000 32.500 -0.526 0.000 0.728 310 K HN 0.457 nan 8.250 nan 0.000 0.448 311 M N -0.189 119.368 119.600 -0.072 0.000 2.254 311 M HA -0.058 4.424 4.480 0.002 0.000 0.265 311 M C 1.863 178.058 176.300 -0.175 0.000 1.066 311 M CA 1.189 56.431 55.300 -0.096 0.000 1.123 311 M CB 0.130 32.656 32.600 -0.122 0.000 1.388 311 M HN 0.199 nan 8.290 nan 0.000 0.425 312 A N -0.100 122.572 122.820 -0.248 0.000 1.968 312 A HA -0.156 4.165 4.320 0.002 0.000 0.217 312 A C 2.063 179.514 177.584 -0.221 0.000 1.169 312 A CA 1.515 53.381 52.037 -0.286 0.000 0.638 312 A CB -0.591 18.058 19.000 -0.585 0.000 0.812 312 A HN 0.514 nan 8.150 nan 0.000 0.446 313 R N -0.347 119.999 120.500 -0.257 0.000 2.073 313 R HA -0.082 4.259 4.340 0.002 0.000 0.234 313 R C 1.987 178.195 176.300 -0.154 0.000 1.134 313 R CA 1.614 57.551 56.100 -0.273 0.000 0.952 313 R CB -0.444 29.570 30.300 -0.476 0.000 0.850 313 R HN 0.505 nan 8.270 nan 0.000 0.433 314 L N 0.601 121.747 121.223 -0.128 0.000 1.989 314 L HA -0.276 4.065 4.340 0.002 0.000 0.211 314 L C 2.763 179.598 176.870 -0.058 0.000 1.071 314 L CA 1.760 56.468 54.840 -0.220 0.000 0.749 314 L CB -0.508 41.150 42.059 -0.669 0.000 0.890 314 L HN 0.372 nan 8.230 nan 0.000 0.431 315 Q N -0.512 119.264 119.800 -0.040 0.000 2.077 315 Q HA -0.159 4.183 4.340 0.002 0.000 0.206 315 Q C 1.222 177.247 176.000 0.042 0.000 0.989 315 Q CA 1.351 57.194 55.803 0.068 0.000 0.853 315 Q CB -0.136 28.654 28.738 0.087 0.000 0.907 315 Q HN 0.699 nan 8.270 nan 0.000 0.418 316 G N -0.359 108.433 108.800 -0.014 0.000 2.189 316 G HA2 -0.016 3.945 3.960 0.002 0.000 0.113 316 G HA3 -0.016 3.945 3.960 0.002 0.000 0.113 316 G C -0.221 174.638 174.900 -0.068 0.000 1.038 316 G CA -0.240 44.832 45.100 -0.046 0.000 0.704 316 G HN 0.496 nan 8.290 nan 0.000 0.490 317 A N 0.087 122.870 122.820 -0.061 0.000 2.407 317 A HA 0.739 5.060 4.320 0.002 0.000 0.248 317 A C 1.491 178.921 177.584 -0.256 0.000 1.082 317 A CA 0.939 52.929 52.037 -0.078 0.000 0.785 317 A CB 0.559 19.589 19.000 0.050 0.000 1.020 317 A HN 1.002 nan 8.150 nan 0.000 0.489 318 S N 0.570 116.007 115.700 -0.438 0.000 2.478 318 S HA 0.345 4.816 4.470 0.002 0.000 0.222 318 S C 0.844 174.995 174.600 -0.749 0.000 1.008 318 S CA 0.584 58.380 58.200 -0.672 0.000 0.928 318 S CB 0.159 62.732 63.200 -1.044 0.000 0.781 318 S HN 1.355 nan 8.310 nan 0.000 0.518 319 G N 0.615 109.022 108.800 -0.655 0.000 2.720 319 G HA2 0.656 4.618 3.960 0.002 0.000 0.295 319 G HA3 0.656 4.618 3.960 0.002 0.000 0.295 319 G C -1.961 172.832 174.900 -0.178 0.000 1.437 319 G CA -0.567 44.323 45.100 -0.349 0.000 0.886 319 G HN 0.142 nan 8.290 nan 0.000 0.509 320 I N 0.011 120.481 120.570 -0.168 0.000 2.644 320 I HA 0.407 4.578 4.170 0.002 0.000 0.291 320 I C -0.478 175.599 176.117 -0.067 0.000 1.180 320 I CA -0.724 60.522 61.300 -0.090 0.000 1.040 320 I CB 1.852 39.670 38.000 -0.303 0.000 1.255 320 I HN 0.651 nan 8.210 nan 0.000 0.422 321 H N 5.790 124.850 119.070 -0.017 0.000 3.145 321 H HA 0.070 4.628 4.556 0.002 0.000 0.288 321 H C 0.245 175.534 175.328 -0.065 0.000 0.969 321 H CA 0.773 56.816 56.048 -0.009 0.000 1.444 321 H CB 0.878 30.688 29.762 0.079 0.000 1.500 321 H HN 0.695 nan 8.280 nan 0.000 0.552 322 T N 2.320 116.867 114.554 -0.011 0.000 3.034 322 T HA 0.246 4.598 4.350 0.002 0.000 0.248 322 T C 0.911 175.633 174.700 0.037 0.000 1.040 322 T CA 0.597 62.687 62.100 -0.017 0.000 1.107 322 T CB 0.574 69.415 68.868 -0.045 0.000 0.932 322 T HN 0.983 nan 8.240 nan 0.000 0.474 323 G N -0.281 108.548 108.800 0.047 0.000 2.346 323 G HA2 0.160 4.121 3.960 0.002 0.000 0.294 323 G HA3 0.160 4.121 3.960 0.002 0.000 0.294 323 G C 0.150 175.077 174.900 0.044 0.000 1.294 323 G CA 0.192 45.329 45.100 0.063 0.000 0.962 323 G HN -0.035 nan 8.290 nan 0.000 0.508 324 T N -0.138 114.439 114.554 0.039 0.000 3.397 324 T HA 0.331 4.682 4.350 0.002 0.000 0.233 324 T C 1.797 176.552 174.700 0.092 0.000 0.969 324 T CA 1.165 63.268 62.100 0.006 0.000 1.316 324 T CB -0.411 68.421 68.868 -0.060 0.000 1.175 324 T HN 1.051 nan 8.240 nan 0.000 0.381 335 S N 1.343 117.038 115.700 -0.010 0.000 2.412 335 S HA -0.048 4.424 4.470 0.002 0.000 0.199 335 S C 1.481 176.145 174.600 0.107 0.000 1.099 335 S CA 1.740 59.983 58.200 0.070 0.000 1.243 335 S CB -0.404 62.828 63.200 0.054 0.000 0.996 335 S HN 0.613 nan 8.310 nan 0.000 0.402 336 D N 0.452 120.886 120.400 0.056 0.000 2.103 336 D HA -0.057 4.585 4.640 0.002 0.000 0.199 336 D C 2.260 178.553 176.300 -0.011 0.000 0.978 336 D CA 1.129 55.152 54.000 0.038 0.000 0.829 336 D CB -0.247 40.572 40.800 0.033 0.000 0.981 336 D HN 0.431 nan 8.370 nan 0.000 0.464 337 R N 0.978 121.437 120.500 -0.069 0.000 2.096 337 R HA -0.084 4.257 4.340 0.002 0.000 0.240 337 R C 2.405 178.575 176.300 -0.216 0.000 1.139 337 R CA 1.799 57.793 56.100 -0.177 0.000 0.952 337 R CB -0.797 29.373 30.300 -0.216 0.000 0.854 337 R HN 0.109 nan 8.270 nan 0.000 0.436 338 A N 1.284 124.041 122.820 -0.105 0.000 1.897 338 A HA 0.001 4.322 4.320 0.002 0.000 0.215 338 A C 2.291 179.998 177.584 0.204 0.000 1.181 338 A CA 1.094 53.131 52.037 -0.001 0.000 0.620 338 A CB -0.466 18.528 19.000 -0.011 0.000 0.821 338 A HN 0.242 nan 8.150 nan 0.000 0.443 339 I N 0.031 120.730 120.570 0.215 0.000 2.163 339 I HA -0.325 3.846 4.170 0.002 0.000 0.243 339 I C 3.001 179.136 176.117 0.028 0.000 1.085 339 I CA 1.189 62.571 61.300 0.138 0.000 1.347 339 I CB -0.509 37.540 38.000 0.082 0.000 1.044 339 I HN 0.358 nan 8.210 nan 0.000 0.408 340 A N 0.320 123.165 122.820 0.043 0.000 1.892 340 A HA -0.260 4.061 4.320 0.002 0.000 0.218 340 A C 2.271 179.936 177.584 0.134 0.000 1.188 340 A CA 1.694 53.763 52.037 0.053 0.000 0.631 340 A CB -1.211 17.830 19.000 0.069 0.000 0.822 340 A HN 0.482 nan 8.150 nan 0.000 0.447 341 Y N -2.108 118.169 120.300 -0.038 0.000 2.263 341 Y HA -0.192 4.359 4.550 0.003 0.000 0.292 341 Y C 2.608 178.480 175.900 -0.047 0.000 1.130 341 Y CA 1.222 59.305 58.100 -0.030 0.000 1.179 341 Y CB -0.142 38.327 38.460 0.015 0.000 0.998 341 Y HN 0.404 nan 8.280 nan 0.000 0.532 342 M N 0.296 119.983 119.600 0.145 0.000 2.086 342 M HA -0.192 4.290 4.480 0.002 0.000 0.261 342 M C 1.757 177.895 176.300 -0.270 0.000 1.067 342 M CA 1.758 57.085 55.300 0.046 0.000 1.116 342 M CB -0.640 31.962 32.600 0.003 0.000 1.348 342 M HN 0.199 nan 8.290 nan 0.000 0.407 343 L N -0.799 120.257 121.223 -0.277 0.000 2.362 343 L HA -0.109 4.232 4.340 0.002 0.000 0.219 343 L C 1.709 178.330 176.870 -0.416 0.000 1.134 343 L CA 1.633 56.232 54.840 -0.400 0.000 0.807 343 L CB -0.843 41.048 42.059 -0.280 0.000 0.927 343 L HN 0.600 nan 8.230 nan 0.000 0.447 344 T N -6.267 108.099 114.554 -0.313 0.000 2.966 344 T HA 0.105 4.457 4.350 0.002 0.000 0.254 344 T C 0.841 175.387 174.700 -0.257 0.000 0.961 344 T CA -0.356 61.582 62.100 -0.271 0.000 0.915 344 T CB 0.442 69.206 68.868 -0.174 0.000 1.186 344 T HN 0.047 nan 8.240 nan 0.000 0.505 345 Q N 1.051 120.711 119.800 -0.233 0.000 2.318 345 Q HA 0.414 4.755 4.340 0.002 0.000 0.222 345 Q C 0.307 176.211 176.000 -0.160 0.000 1.003 345 Q CA 0.056 55.761 55.803 -0.164 0.000 0.936 345 Q CB 1.233 29.911 28.738 -0.099 0.000 1.204 345 Q HN 0.268 nan 8.270 nan 0.000 0.524 346 D N -0.541 119.843 120.400 -0.027 0.000 2.360 346 D HA 0.014 4.656 4.640 0.002 0.000 0.210 346 D C -0.743 175.708 176.300 0.252 0.000 1.047 346 D CA 0.188 54.244 54.000 0.093 0.000 0.854 346 D CB 0.569 41.401 40.800 0.054 0.000 0.936 346 D HN 0.375 nan 8.370 nan 0.000 0.514 347 E N 0.006 120.327 120.200 0.201 0.000 2.466 347 E HA 0.548 4.899 4.350 0.002 0.000 0.308 347 E C -1.718 174.997 176.600 0.192 0.000 0.933 347 E CA -0.587 55.939 56.400 0.210 0.000 0.800 347 E CB 0.904 30.679 29.700 0.124 0.000 1.434 347 E HN 0.083 nan 8.360 nan 0.000 0.389 348 A N 3.351 126.337 122.820 0.278 0.000 2.384 348 A HA 0.759 5.080 4.320 0.002 0.000 0.312 348 A C -1.038 176.700 177.584 0.256 0.000 1.113 348 A CA -0.770 51.431 52.037 0.273 0.000 0.779 348 A CB 1.767 20.962 19.000 0.325 0.000 1.307 348 A HN 0.469 nan 8.150 nan 0.000 0.436 349 Q N 0.504 120.441 119.800 0.228 0.000 2.322 349 Q HA 0.591 4.933 4.340 0.002 0.000 0.265 349 Q C -0.067 176.025 176.000 0.154 0.000 0.985 349 Q CA 0.136 56.037 55.803 0.163 0.000 0.849 349 Q CB 1.521 30.317 28.738 0.097 0.000 1.274 349 Q HN 1.037 nan 8.270 nan 0.000 0.449 350 G N 3.014 111.897 108.800 0.139 0.000 2.521 350 G HA2 0.428 4.389 3.960 0.002 0.000 0.323 350 G HA3 0.428 4.389 3.960 0.002 0.000 0.323 350 G C -1.894 172.824 174.900 -0.305 0.000 1.211 350 G CA -1.774 43.296 45.100 -0.051 0.000 0.979 350 G HN 0.647 nan 8.290 nan 0.000 0.490 351 P HA -0.045 nan 4.420 nan 0.000 0.220 351 P C 0.351 177.124 177.300 -0.879 0.000 1.144 351 P CA 1.422 64.098 63.100 -0.708 0.000 0.800 351 P CB 0.057 31.300 31.700 -0.760 0.000 0.772 352 F N -5.598 114.215 119.950 -0.228 0.000 2.557 352 F HA 0.246 4.774 4.527 0.002 0.000 0.300 352 F C 0.561 176.063 175.800 -0.497 0.000 0.867 352 F CA -0.259 57.491 58.000 -0.416 0.000 1.085 352 F CB -0.078 38.530 39.000 -0.653 0.000 0.907 352 F HN -0.329 nan 8.300 nan 0.000 0.700 353 Y N 1.278 121.718 120.300 0.234 0.000 2.420 353 Y HA 0.497 5.048 4.550 0.002 0.000 0.334 353 Y C 0.429 176.396 175.900 0.111 0.000 1.094 353 Y CA -1.618 56.568 58.100 0.143 0.000 1.126 353 Y CB 0.753 39.343 38.460 0.217 0.000 1.217 353 Y HN -0.226 nan 8.280 nan 0.000 0.462 354 R N 3.015 123.641 120.500 0.211 0.000 2.221 354 R HA 0.322 4.664 4.340 0.002 0.000 0.327 354 R C -1.145 175.282 176.300 0.212 0.000 1.033 354 R CA -0.495 55.703 56.100 0.163 0.000 0.887 354 R CB 1.139 31.491 30.300 0.088 0.000 1.057 354 R HN 0.820 nan 8.270 nan 0.000 0.455 355 Q N 1.875 121.786 119.800 0.184 0.000 2.226 355 Q HA 0.386 4.727 4.340 0.002 0.000 0.256 355 Q C -1.355 174.647 176.000 0.004 0.000 0.962 355 Q CA -0.327 55.489 55.803 0.021 0.000 0.887 355 Q CB 2.076 30.649 28.738 -0.276 0.000 1.282 355 Q HN 0.656 nan 8.270 nan 0.000 0.449 356 S N 2.436 118.059 115.700 -0.127 0.000 2.532 356 S HA 0.418 4.889 4.470 0.002 0.000 0.299 356 S C -1.085 173.405 174.600 -0.184 0.000 1.105 356 S CA -0.516 57.676 58.200 -0.013 0.000 1.018 356 S CB 0.453 63.679 63.200 0.044 0.000 1.021 356 S HN 0.757 nan 8.310 nan 0.000 0.483 357 W N 1.226 122.504 121.300 -0.037 0.000 2.991 357 W HA 0.355 5.016 4.660 0.002 0.000 0.391 357 W C 1.438 177.921 176.519 -0.060 0.000 1.054 357 W CA -0.551 56.748 57.345 -0.076 0.000 1.856 357 W CB -0.096 29.305 29.460 -0.098 0.000 1.132 357 W HN 0.990 nan 8.180 nan 0.000 0.601 358 G N 1.218 110.096 108.800 0.130 0.000 2.422 358 G HA2 -0.053 3.908 3.960 0.002 0.000 0.301 358 G HA3 -0.053 3.908 3.960 0.002 0.000 0.301 358 G C 1.203 176.145 174.900 0.071 0.000 0.981 358 G CA 0.754 45.899 45.100 0.075 0.000 0.994 358 G HN 1.149 nan 8.290 nan 0.000 0.514 359 G N -1.518 107.331 108.800 0.081 0.000 2.136 359 G HA2 -0.192 3.770 3.960 0.002 0.000 0.242 359 G HA3 -0.192 3.770 3.960 0.002 0.000 0.242 359 G C 0.457 175.375 174.900 0.031 0.000 0.989 359 G CA 0.907 46.033 45.100 0.043 0.000 0.682 359 G HN 1.737 nan 8.290 nan 0.000 0.522 360 M N 1.087 120.727 119.600 0.066 0.000 2.184 360 M HA 0.488 4.969 4.480 0.002 0.000 0.351 360 M C 0.904 177.167 176.300 -0.063 0.000 1.395 360 M CA -0.326 54.994 55.300 0.034 0.000 1.117 360 M CB 0.356 33.031 32.600 0.126 0.000 1.708 360 M HN 0.188 nan 8.290 nan 0.000 0.468 361 K N 3.427 123.778 120.400 -0.081 0.000 2.580 361 K HA 0.125 4.447 4.320 0.002 0.000 0.278 361 K C -0.397 176.069 176.600 -0.222 0.000 0.960 361 K CA 0.445 56.656 56.287 -0.127 0.000 0.988 361 K CB 0.419 32.854 32.500 -0.108 0.000 0.887 361 K HN 0.822 nan 8.250 nan 0.000 0.509 362 A N 2.200 124.878 122.820 -0.237 0.000 2.257 362 A HA 0.306 4.628 4.320 0.002 0.000 0.289 362 A C -0.877 176.525 177.584 -0.303 0.000 1.095 362 A CA -0.587 51.261 52.037 -0.315 0.000 0.836 362 A CB 0.954 19.796 19.000 -0.264 0.000 1.111 362 A HN 0.807 nan 8.150 nan 0.000 0.497 363 C N 1.071 120.166 119.300 -0.341 0.000 2.316 363 C HA 0.615 5.076 4.460 0.002 0.000 0.324 363 C C 0.392 175.217 174.990 -0.276 0.000 1.226 363 C CA -0.315 58.511 59.018 -0.320 0.000 1.450 363 C CB -0.710 26.815 27.740 -0.358 0.000 2.123 363 C HN 0.843 nan 8.230 nan 0.000 0.454 364 T N 9.125 123.535 114.554 -0.241 0.000 2.888 364 T HA 0.238 4.589 4.350 0.002 0.000 0.301 364 T C -2.339 172.245 174.700 -0.193 0.000 1.001 364 T CA 0.047 62.024 62.100 -0.204 0.000 1.147 364 T CB 0.627 69.388 68.868 -0.177 0.000 0.931 364 T HN 0.609 nan 8.240 nan 0.000 0.541 365 P HA 0.327 nan 4.420 nan 0.000 0.272 365 P C -0.546 176.643 177.300 -0.184 0.000 1.223 365 P CA -0.294 62.722 63.100 -0.141 0.000 0.784 365 P CB 0.486 32.147 31.700 -0.065 0.000 0.923 366 I N 2.790 123.223 120.570 -0.227 0.000 2.495 366 I HA 0.223 4.394 4.170 0.002 0.000 0.277 366 I C -0.280 175.666 176.117 -0.284 0.000 1.045 366 I CA -0.838 60.247 61.300 -0.358 0.000 1.135 366 I CB 0.772 38.410 38.000 -0.603 0.000 1.241 366 I HN 0.095 nan 8.210 nan 0.000 0.469 367 I N 4.465 124.918 120.570 -0.195 0.000 2.474 367 I HA 0.258 4.429 4.170 0.002 0.000 0.287 367 I C 0.671 176.685 176.117 -0.171 0.000 1.048 367 I CA 0.531 61.747 61.300 -0.140 0.000 1.383 367 I CB 1.413 39.325 38.000 -0.147 0.000 1.412 367 I HN 0.508 nan 8.210 nan 0.000 0.531 368 S N 3.132 118.768 115.700 -0.107 0.000 2.841 368 S HA 0.966 5.438 4.470 0.002 0.000 0.318 368 S C -0.155 174.398 174.600 -0.077 0.000 1.127 368 S CA 0.199 58.359 58.200 -0.065 0.000 0.883 368 S CB 1.336 64.564 63.200 0.047 0.000 1.271 368 S HN 1.351 nan 8.310 nan 0.000 0.567 369 G N -0.196 108.572 108.800 -0.054 0.000 2.447 369 G HA2 0.229 4.190 3.960 0.002 0.000 0.220 369 G HA3 0.229 4.190 3.960 0.002 0.000 0.220 369 G C 0.079 174.926 174.900 -0.088 0.000 1.261 369 G CA -0.174 44.885 45.100 -0.068 0.000 1.000 369 G HN 1.596 nan 8.290 nan 0.000 0.515 370 G N -0.277 108.459 108.800 -0.107 0.000 4.232 370 G HA2 0.521 4.482 3.960 0.002 0.000 0.304 370 G HA3 0.521 4.482 3.960 0.002 0.000 0.304 370 G C 0.295 175.066 174.900 -0.214 0.000 1.295 370 G CA -0.215 44.810 45.100 -0.126 0.000 1.398 370 G HN 0.488 nan 8.290 nan 0.000 0.571 371 M N 3.482 122.940 119.600 -0.236 0.000 2.664 371 M HA 0.138 4.619 4.480 0.002 0.000 0.332 371 M C 0.384 176.483 176.300 -0.335 0.000 1.354 371 M CA -0.439 54.671 55.300 -0.318 0.000 1.399 371 M CB 0.038 32.406 32.600 -0.387 0.000 1.224 371 M HN 0.587 nan 8.290 nan 0.000 0.479 372 N N 1.615 120.024 118.700 -0.485 0.000 2.229 372 N HA 0.074 4.815 4.740 0.002 0.000 0.242 372 N C 0.722 176.050 175.510 -0.303 0.000 1.327 372 N CA -0.022 52.701 53.050 -0.546 0.000 0.896 372 N CB 0.530 38.242 38.487 -1.291 0.000 1.129 372 N HN 0.519 nan 8.380 nan 0.000 0.490 373 A N -0.470 122.251 122.820 -0.165 0.000 2.206 373 A HA 0.068 4.389 4.320 0.002 0.000 0.211 373 A C 2.205 179.694 177.584 -0.159 0.000 1.158 373 A CA 0.270 52.248 52.037 -0.098 0.000 0.761 373 A CB -0.565 18.445 19.000 0.017 0.000 0.801 373 A HN 0.611 nan 8.150 nan 0.000 0.473 374 L N -1.619 119.471 121.223 -0.221 0.000 2.202 374 L HA 0.018 4.359 4.340 0.002 0.000 0.205 374 L C 2.604 179.443 176.870 -0.051 0.000 1.083 374 L CA 0.706 55.446 54.840 -0.166 0.000 0.790 374 L CB -0.210 41.699 42.059 -0.249 0.000 0.942 374 L HN 0.262 nan 8.230 nan 0.000 0.452 375 R N -1.110 119.288 120.500 -0.170 0.000 2.193 375 R HA -0.058 4.284 4.340 0.002 0.000 0.213 375 R C 2.031 178.185 176.300 -0.243 0.000 1.055 375 R CA 0.661 56.650 56.100 -0.185 0.000 0.995 375 R CB -0.207 29.952 30.300 -0.236 0.000 0.893 375 R HN 0.145 nan 8.270 nan 0.000 0.459 376 M N 1.411 120.821 119.600 -0.316 0.000 2.255 376 M HA -0.153 4.328 4.480 0.002 0.000 0.260 376 M C -1.119 174.843 176.300 -0.563 0.000 1.069 376 M CA 2.128 57.091 55.300 -0.562 0.000 1.089 376 M CB -0.900 31.480 32.600 -0.366 0.000 1.269 376 M HN -0.110 nan 8.290 nan 0.000 0.434 377 P HA -0.204 nan 4.420 nan 0.000 0.221 377 P C 1.421 178.673 177.300 -0.080 0.000 1.160 377 P CA 2.565 65.656 63.100 -0.014 0.000 0.933 377 P CB -0.762 31.054 31.700 0.194 0.000 0.793 378 G N -1.542 107.224 108.800 -0.057 0.000 2.440 378 G HA2 -0.294 3.668 3.960 0.002 0.000 0.218 378 G HA3 -0.294 3.668 3.960 0.002 0.000 0.218 378 G C 1.455 176.313 174.900 -0.071 0.000 1.154 378 G CA 0.662 45.739 45.100 -0.037 0.000 0.767 378 G HN 0.225 nan 8.290 nan 0.000 0.552 379 F N 0.947 120.722 119.950 -0.293 0.000 2.091 379 F HA -0.087 4.441 4.527 0.002 0.000 0.299 379 F C 2.275 177.934 175.800 -0.235 0.000 1.103 379 F CA 1.512 59.329 58.000 -0.306 0.000 1.228 379 F CB -0.212 38.507 39.000 -0.468 0.000 0.984 379 F HN 0.108 nan 8.300 nan 0.000 0.477 380 F N 0.700 120.476 119.950 -0.289 0.000 2.186 380 F HA -0.104 4.424 4.527 0.002 0.000 0.299 380 F C 2.498 178.040 175.800 -0.430 0.000 1.090 380 F CA 1.070 58.657 58.000 -0.689 0.000 1.307 380 F CB -1.378 36.677 39.000 -1.574 0.000 1.019 380 F HN -0.006 nan 8.300 nan 0.000 0.489 381 E N 0.428 120.609 120.200 -0.031 0.000 2.051 381 E HA -0.185 4.166 4.350 0.002 0.000 0.192 381 E C 1.981 178.617 176.600 0.059 0.000 0.991 381 E CA 1.039 57.547 56.400 0.179 0.000 0.799 381 E CB -0.631 29.183 29.700 0.191 0.000 0.748 381 E HN 0.347 nan 8.360 nan 0.000 0.449 382 N N -0.061 118.601 118.700 -0.064 0.000 2.106 382 N HA -0.130 4.612 4.740 0.002 0.000 0.188 382 N C 1.684 177.124 175.510 -0.116 0.000 1.029 382 N CA 0.880 53.871 53.050 -0.099 0.000 0.848 382 N CB -0.188 38.201 38.487 -0.164 0.000 1.007 382 N HN 0.070 nan 8.380 nan 0.000 0.423 383 L N -0.795 120.279 121.223 -0.249 0.000 1.994 383 L HA 0.104 4.446 4.340 0.002 0.000 0.208 383 L C 1.411 178.300 176.870 0.032 0.000 1.071 383 L CA 2.324 57.043 54.840 -0.202 0.000 0.745 383 L CB -0.734 41.019 42.059 -0.510 0.000 0.892 383 L HN 0.360 nan 8.230 nan 0.000 0.431 384 G N -1.213 107.616 108.800 0.048 0.000 2.231 384 G HA2 -0.253 3.708 3.960 0.002 0.000 0.206 384 G HA3 -0.253 3.708 3.960 0.002 0.000 0.206 384 G C 0.067 175.101 174.900 0.223 0.000 0.996 384 G CA 0.286 45.487 45.100 0.169 0.000 0.645 384 G HN 0.833 nan 8.290 nan 0.000 0.498 385 N N -1.526 117.235 118.700 0.102 0.000 3.204 385 N HA 0.752 5.494 4.740 0.002 0.000 0.285 385 N C 0.057 175.436 175.510 -0.220 0.000 1.536 385 N CA -0.167 52.946 53.050 0.105 0.000 0.832 385 N CB 1.115 39.650 38.487 0.080 0.000 1.645 385 N HN 0.866 nan 8.380 nan 0.000 0.586 386 A N -0.737 121.911 122.820 -0.287 0.000 2.610 386 A HA 0.335 4.656 4.320 0.002 0.000 0.291 386 A C -0.607 176.796 177.584 -0.301 0.000 1.116 386 A CA -0.539 51.034 52.037 -0.774 0.000 0.963 386 A CB -0.549 17.713 19.000 -1.231 0.000 1.220 386 A HN 0.527 nan 8.150 nan 0.000 0.530 387 N N 1.618 120.288 118.700 -0.049 0.000 3.124 387 N HA 0.330 5.072 4.740 0.002 0.000 0.284 387 N C -0.326 175.181 175.510 -0.005 0.000 1.209 387 N CA 0.591 53.713 53.050 0.119 0.000 1.149 387 N CB 0.736 39.342 38.487 0.199 0.000 1.434 387 N HN 0.544 nan 8.380 nan 0.000 0.529 388 V N -2.111 117.771 119.914 -0.053 0.000 3.226 388 V HA 0.632 4.753 4.120 0.002 0.000 0.304 388 V C -0.572 175.402 176.094 -0.200 0.000 1.336 388 V CA -1.149 61.085 62.300 -0.109 0.000 1.066 388 V CB 1.694 33.524 31.823 0.013 0.000 1.087 388 V HN -0.015 nan 8.190 nan 0.000 0.451 389 I N 1.598 121.990 120.570 -0.297 0.000 2.404 389 I HA 0.634 4.805 4.170 0.002 0.000 0.293 389 I C -0.801 175.109 176.117 -0.345 0.000 0.992 389 I CA -0.556 60.487 61.300 -0.429 0.000 1.149 389 I CB 1.728 39.263 38.000 -0.775 0.000 1.315 389 I HN 0.639 nan 8.210 nan 0.000 0.446 390 L N 5.419 126.484 121.223 -0.264 0.000 2.313 390 L HA 0.521 4.862 4.340 0.002 0.000 0.283 390 L C -0.139 176.655 176.870 -0.125 0.000 1.013 390 L CA 0.303 55.033 54.840 -0.182 0.000 0.816 390 L CB 1.661 43.648 42.059 -0.120 0.000 1.236 390 L HN 0.515 nan 8.230 nan 0.000 0.419 391 T N 5.292 119.778 114.554 -0.114 0.000 3.332 391 T HA 0.591 4.942 4.350 0.002 0.000 0.385 391 T C 0.049 174.742 174.700 -0.011 0.000 1.695 391 T CA -0.222 61.864 62.100 -0.023 0.000 1.397 391 T CB 0.052 68.903 68.868 -0.029 0.000 1.100 391 T HN 0.747 nan 8.240 nan 0.000 0.669 392 A N 1.038 123.875 122.820 0.027 0.000 2.386 392 A HA 0.735 5.056 4.320 0.002 0.000 0.248 392 A C 1.264 178.899 177.584 0.084 0.000 1.082 392 A CA 0.082 52.152 52.037 0.055 0.000 0.789 392 A CB 0.446 19.527 19.000 0.134 0.000 1.025 392 A HN 0.764 nan 8.150 nan 0.000 0.490 393 G N 0.116 108.964 108.800 0.079 0.000 2.645 393 G HA2 0.382 4.343 3.960 0.002 0.000 0.210 393 G HA3 0.382 4.343 3.960 0.002 0.000 0.210 393 G C 0.628 175.636 174.900 0.180 0.000 1.304 393 G CA 0.751 45.867 45.100 0.027 0.000 0.556 393 G HN 1.484 nan 8.290 nan 0.000 1.003 394 G N 0.192 109.058 108.800 0.110 0.000 4.912 394 G HA2 0.490 4.452 3.960 0.002 0.000 0.307 394 G HA3 0.490 4.452 3.960 0.002 0.000 0.307 394 G C 0.545 175.469 174.900 0.039 0.000 1.381 394 G CA 0.773 45.954 45.100 0.136 0.000 1.057 394 G HN 0.808 nan 8.290 nan 0.000 0.593 395 G N -0.639 108.223 108.800 0.103 0.000 2.408 395 G HA2 0.404 4.366 3.960 0.002 0.000 0.190 395 G HA3 0.404 4.366 3.960 0.002 0.000 0.190 395 G C 1.065 176.091 174.900 0.210 0.000 1.377 395 G CA 1.128 46.227 45.100 -0.002 0.000 0.690 395 G HN 0.547 nan 8.290 nan 0.000 1.014 396 A N 0.770 123.758 122.820 0.279 0.000 1.982 396 A HA 0.518 4.840 4.320 0.002 0.000 0.217 396 A C 1.762 179.508 177.584 0.271 0.000 1.457 396 A CA 0.540 52.756 52.037 0.298 0.000 0.654 396 A CB -0.667 18.581 19.000 0.414 0.000 1.150 396 A HN 0.166 nan 8.150 nan 0.000 0.509 397 F N 1.200 121.256 119.950 0.177 0.000 2.449 397 F HA -0.032 4.497 4.527 0.002 0.000 0.299 397 F C 2.313 178.204 175.800 0.152 0.000 1.092 397 F CA 0.679 58.765 58.000 0.144 0.000 1.446 397 F CB -0.077 38.978 39.000 0.093 0.000 1.084 397 F HN 0.365 nan 8.300 nan 0.000 0.567 398 G N -2.016 107.003 108.800 0.364 0.000 2.603 398 G HA2 -0.120 3.842 3.960 0.002 0.000 0.214 398 G HA3 -0.120 3.842 3.960 0.002 0.000 0.214 398 G C 0.445 175.450 174.900 0.174 0.000 1.140 398 G CA -0.116 45.184 45.100 0.334 0.000 0.800 398 G HN 0.283 nan 8.290 nan 0.000 0.533 399 H N 1.022 120.159 119.070 0.113 0.000 2.848 399 H HA 0.088 4.645 4.556 0.002 0.000 0.341 399 H C 1.360 176.648 175.328 -0.068 0.000 1.060 399 H CA -0.347 55.668 56.048 -0.056 0.000 1.444 399 H CB 0.740 30.520 29.762 0.030 0.000 1.446 399 H HN 0.042 nan 8.280 nan 0.000 0.583 400 I N 3.329 123.808 120.570 -0.151 0.000 2.502 400 I HA -0.257 3.914 4.170 0.002 0.000 0.258 400 I C 0.297 176.453 176.117 0.066 0.000 1.172 400 I CA 1.571 62.809 61.300 -0.103 0.000 1.430 400 I CB 0.050 37.910 38.000 -0.235 0.000 1.086 400 I HN 0.537 nan 8.210 nan 0.000 0.440 401 D N 1.030 121.611 120.400 0.300 0.000 2.402 401 D HA 0.288 4.929 4.640 0.002 0.000 0.216 401 D C 0.681 177.057 176.300 0.125 0.000 1.128 401 D CA 0.880 55.023 54.000 0.239 0.000 0.833 401 D CB 0.538 41.540 40.800 0.337 0.000 0.971 401 D HN 0.530 nan 8.370 nan 0.000 0.503 402 G N 1.720 110.587 108.800 0.112 0.000 2.661 402 G HA2 -0.179 3.782 3.960 0.002 0.000 0.685 402 G HA3 -0.179 3.782 3.960 0.002 0.000 0.685 402 G C -2.070 172.799 174.900 -0.052 0.000 1.298 402 G CA -0.437 44.674 45.100 0.018 0.000 0.855 402 G HN -0.115 nan 8.290 nan 0.000 0.560 403 P HA 0.028 nan 4.420 nan 0.000 0.221 403 P C 1.941 179.105 177.300 -0.227 0.000 1.150 403 P CA 1.440 64.377 63.100 -0.271 0.000 0.800 403 P CB 0.153 31.404 31.700 -0.748 0.000 0.787 404 V N 0.854 120.635 119.914 -0.222 0.000 2.379 404 V HA -0.170 3.952 4.120 0.002 0.000 0.245 404 V C 2.785 178.741 176.094 -0.230 0.000 1.044 404 V CA 2.146 64.295 62.300 -0.251 0.000 1.036 404 V CB -1.472 30.245 31.823 -0.177 0.000 0.664 404 V HN 0.092 nan 8.190 nan 0.000 0.453 405 A N 0.131 122.809 122.820 -0.236 0.000 1.969 405 A HA -0.047 4.274 4.320 0.002 0.000 0.218 405 A C 2.357 179.662 177.584 -0.465 0.000 1.169 405 A CA 1.778 53.608 52.037 -0.345 0.000 0.635 405 A CB -1.026 17.716 19.000 -0.431 0.000 0.810 405 A HN 0.527 nan 8.150 nan 0.000 0.445 406 G N -0.524 108.073 108.800 -0.338 0.000 2.404 406 G HA2 0.052 4.014 3.960 0.002 0.000 0.215 406 G HA3 0.052 4.014 3.960 0.002 0.000 0.215 406 G C 1.659 176.555 174.900 -0.008 0.000 1.174 406 G CA 1.186 46.227 45.100 -0.100 0.000 0.780 406 G HN 0.782 nan 8.290 nan 0.000 0.537 407 A N -0.038 122.747 122.820 -0.058 0.000 2.067 407 A HA 0.196 4.517 4.320 0.002 0.000 0.217 407 A C 2.333 179.891 177.584 -0.044 0.000 1.156 407 A CA 0.992 53.000 52.037 -0.048 0.000 0.683 407 A CB -0.202 18.625 19.000 -0.288 0.000 0.808 407 A HN 0.322 nan 8.150 nan 0.000 0.455 408 R N -0.277 120.182 120.500 -0.068 0.000 2.210 408 R HA -0.042 4.299 4.340 0.002 0.000 0.203 408 R C 2.455 178.782 176.300 0.046 0.000 1.010 408 R CA 1.125 57.214 56.100 -0.018 0.000 1.008 408 R CB -0.067 30.203 30.300 -0.050 0.000 0.923 408 R HN 0.670 nan 8.270 nan 0.000 0.469 409 S N 0.213 115.943 115.700 0.048 0.000 2.406 409 S HA -0.033 4.439 4.470 0.002 0.000 0.228 409 S C 1.901 176.574 174.600 0.122 0.000 1.020 409 S CA 0.616 58.886 58.200 0.116 0.000 0.965 409 S CB -0.089 63.210 63.200 0.164 0.000 0.798 409 S HN 0.185 nan 8.310 nan 0.000 0.488 410 L N 0.457 121.748 121.223 0.113 0.000 2.049 410 L HA 0.168 4.509 4.340 0.002 0.000 0.203 410 L C 3.015 180.012 176.870 0.212 0.000 1.074 410 L CA 1.171 56.088 54.840 0.128 0.000 0.749 410 L CB -0.515 41.601 42.059 0.096 0.000 0.907 410 L HN 0.254 nan 8.230 nan 0.000 0.439 411 R N 0.506 121.126 120.500 0.201 0.000 2.113 411 R HA -0.228 4.113 4.340 0.002 0.000 0.231 411 R C 2.324 178.782 176.300 0.264 0.000 1.129 411 R CA 1.984 58.271 56.100 0.312 0.000 0.915 411 R CB -0.542 29.886 30.300 0.214 0.000 0.837 411 R HN 0.269 nan 8.270 nan 0.000 0.430 412 Q N -0.758 119.118 119.800 0.126 0.000 2.118 412 Q HA -0.254 4.087 4.340 0.002 0.000 0.211 412 Q C 2.106 178.051 176.000 -0.091 0.000 0.998 412 Q CA 2.300 58.107 55.803 0.006 0.000 0.872 412 Q CB -0.373 28.433 28.738 0.112 0.000 0.925 412 Q HN 0.554 nan 8.270 nan 0.000 0.414 413 A N -0.061 122.792 122.820 0.056 0.000 1.972 413 A HA -0.198 4.123 4.320 0.002 0.000 0.219 413 A C 1.674 179.361 177.584 0.171 0.000 1.169 413 A CA 1.314 53.397 52.037 0.076 0.000 0.635 413 A CB -0.876 18.179 19.000 0.092 0.000 0.810 413 A HN 0.685 nan 8.150 nan 0.000 0.446 414 W N 0.532 121.908 121.300 0.127 0.000 2.380 414 W HA -0.154 4.508 4.660 0.002 0.000 0.317 414 W C 2.113 178.695 176.519 0.106 0.000 1.196 414 W CA 1.943 59.432 57.345 0.241 0.000 1.307 414 W CB -0.691 28.883 29.460 0.189 0.000 1.157 414 W HN 0.390 nan 8.180 nan 0.000 0.483 415 Q N 0.203 119.569 119.800 -0.723 0.000 2.226 415 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 415 Q C 2.364 177.881 176.000 -0.805 0.000 0.975 415 Q CA 1.964 57.200 55.803 -0.944 0.000 0.866 415 Q CB -0.489 27.836 28.738 -0.687 0.000 0.915 415 Q HN 0.375 nan 8.270 nan 0.000 0.440 416 A N 0.193 122.487 122.820 -0.877 0.000 1.825 416 A HA -0.215 4.107 4.320 0.002 0.000 0.214 416 A C 1.703 179.155 177.584 -0.220 0.000 1.206 416 A CA 1.326 52.932 52.037 -0.719 0.000 0.609 416 A CB -1.354 17.320 19.000 -0.542 0.000 0.851 416 A HN 0.668 nan 8.150 nan 0.000 0.445 417 W N 0.870 122.059 121.300 -0.187 0.000 2.302 417 W HA -0.293 4.368 4.660 0.002 0.000 0.320 417 W C 2.442 178.897 176.519 -0.107 0.000 1.241 417 W CA 2.762 60.092 57.345 -0.025 0.000 1.264 417 W CB -0.416 29.161 29.460 0.195 0.000 1.154 417 W HN 0.370 nan 8.180 nan 0.000 0.483 418 R N 0.162 120.514 120.500 -0.247 0.000 2.115 418 R HA -0.247 4.094 4.340 0.002 0.000 0.239 418 R C 1.827 177.834 176.300 -0.488 0.000 1.133 418 R CA 2.558 58.361 56.100 -0.495 0.000 0.935 418 R CB -0.892 29.074 30.300 -0.557 0.000 0.853 418 R HN 0.138 nan 8.270 nan 0.000 0.433 419 D N -1.721 118.460 120.400 -0.366 0.000 2.269 419 D HA 0.033 4.674 4.640 0.002 0.000 0.208 419 D C 1.062 177.248 176.300 -0.189 0.000 0.963 419 D CA 1.459 55.316 54.000 -0.238 0.000 0.864 419 D CB 0.204 40.904 40.800 -0.166 0.000 0.936 419 D HN 0.637 nan 8.370 nan 0.000 0.505 420 G N -0.289 108.387 108.800 -0.208 0.000 2.134 420 G HA2 -0.226 3.735 3.960 0.002 0.000 0.209 420 G HA3 -0.226 3.735 3.960 0.002 0.000 0.209 420 G C 0.119 174.999 174.900 -0.035 0.000 0.993 420 G CA 0.128 45.144 45.100 -0.140 0.000 0.669 420 G HN 0.253 nan 8.290 nan 0.000 0.519 421 V N 1.774 121.692 119.914 0.006 0.000 2.481 421 V HA 0.524 4.645 4.120 0.002 0.000 0.286 421 V C -0.978 175.198 176.094 0.137 0.000 1.042 421 V CA -1.001 61.368 62.300 0.116 0.000 0.928 421 V CB 1.746 33.728 31.823 0.266 0.000 0.986 421 V HN 0.192 nan 8.190 nan 0.000 0.462 422 P HA 0.199 nan 4.420 nan 0.000 0.220 422 P C 0.889 178.345 177.300 0.260 0.000 1.793 422 P CA 0.070 63.291 63.100 0.201 0.000 0.917 422 P CB 0.515 32.316 31.700 0.168 0.000 1.755 423 V N -0.683 119.392 119.914 0.269 0.000 0.498 423 V HA -0.385 3.736 4.120 0.002 0.000 0.091 423 V C 2.097 178.339 176.094 0.247 0.000 2.374 423 V CA 2.489 64.951 62.300 0.271 0.000 3.628 423 V CB -1.949 30.004 31.823 0.217 0.000 0.925 423 V HN 0.231 nan 8.190 nan 0.000 0.962 424 L N -0.055 121.286 121.223 0.196 0.000 2.156 424 L HA -0.066 4.275 4.340 0.002 0.000 0.208 424 L C 1.943 178.845 176.870 0.053 0.000 1.095 424 L CA 2.450 57.322 54.840 0.052 0.000 0.770 424 L CB -0.457 41.657 42.059 0.090 0.000 0.914 424 L HN 0.489 nan 8.230 nan 0.000 0.439 425 D N -1.909 118.564 120.400 0.121 0.000 2.091 425 D HA -0.215 4.427 4.640 0.002 0.000 0.199 425 D C 1.929 178.296 176.300 0.111 0.000 0.980 425 D CA 1.159 55.219 54.000 0.100 0.000 0.831 425 D CB -0.187 40.682 40.800 0.115 0.000 0.987 425 D HN 0.205 nan 8.370 nan 0.000 0.460 426 Y N 1.069 121.426 120.300 0.095 0.000 2.274 426 Y HA -0.116 4.435 4.550 0.002 0.000 0.290 426 Y C 2.143 178.160 175.900 0.196 0.000 1.145 426 Y CA 1.270 59.451 58.100 0.134 0.000 1.203 426 Y CB -0.179 38.322 38.460 0.068 0.000 0.984 426 Y HN -0.041 nan 8.280 nan 0.000 0.533 427 A N -0.172 122.809 122.820 0.268 0.000 2.172 427 A HA -0.115 4.206 4.320 0.002 0.000 0.216 427 A C 2.184 179.805 177.584 0.061 0.000 1.154 427 A CA 1.128 53.276 52.037 0.184 0.000 0.701 427 A CB -0.414 18.602 19.000 0.026 0.000 0.789 427 A HN 0.473 nan 8.150 nan 0.000 0.465 428 R N -0.696 119.810 120.500 0.011 0.000 2.112 428 R HA 0.005 4.346 4.340 0.002 0.000 0.216 428 R C 1.643 177.891 176.300 -0.087 0.000 1.080 428 R CA 1.248 57.323 56.100 -0.042 0.000 0.996 428 R CB -0.088 30.184 30.300 -0.046 0.000 0.902 428 R HN 0.649 nan 8.270 nan 0.000 0.449 429 E N -0.490 119.620 120.200 -0.150 0.000 2.230 429 E HA -0.035 4.316 4.350 0.002 0.000 0.192 429 E C -0.239 176.001 176.600 -0.599 0.000 0.987 429 E CA 0.590 56.774 56.400 -0.359 0.000 0.841 429 E CB 0.198 29.663 29.700 -0.392 0.000 0.783 429 E HN 0.399 nan 8.360 nan 0.000 0.481 430 H N 0.250 119.274 119.070 -0.076 0.000 2.541 430 H HA 0.149 4.706 4.556 0.002 0.000 0.316 430 H C 0.702 176.068 175.328 0.064 0.000 1.043 430 H CA -0.376 55.680 56.048 0.014 0.000 1.232 430 H CB 1.569 31.387 29.762 0.093 0.000 1.406 430 H HN -0.080 nan 8.280 nan 0.000 0.469 431 K N 2.697 123.166 120.400 0.115 0.000 2.057 431 K HA -0.144 4.177 4.320 0.002 0.000 0.206 431 K C 0.794 177.506 176.600 0.185 0.000 1.050 431 K CA 1.496 57.853 56.287 0.117 0.000 0.935 431 K CB 0.294 32.838 32.500 0.074 0.000 0.715 431 K HN 0.545 nan 8.250 nan 0.000 0.439 432 E N 0.765 121.081 120.200 0.193 0.000 2.153 432 E HA -0.189 4.162 4.350 0.002 0.000 0.194 432 E C 1.816 178.616 176.600 0.335 0.000 0.988 432 E CA 1.138 57.667 56.400 0.215 0.000 0.811 432 E CB -0.077 29.666 29.700 0.073 0.000 0.746 432 E HN 0.219 nan 8.360 nan 0.000 0.466 433 L N 0.160 121.563 121.223 0.301 0.000 2.102 433 L HA 0.102 4.444 4.340 0.002 0.000 0.202 433 L C 2.099 179.205 176.870 0.393 0.000 1.076 433 L CA 1.540 56.584 54.840 0.340 0.000 0.761 433 L CB -0.723 41.543 42.059 0.344 0.000 0.921 433 L HN 0.097 nan 8.230 nan 0.000 0.444 434 A N -0.334 122.647 122.820 0.269 0.000 1.917 434 A HA -0.235 4.087 4.320 0.002 0.000 0.219 434 A C 2.232 179.946 177.584 0.217 0.000 1.182 434 A CA 1.740 53.869 52.037 0.153 0.000 0.633 434 A CB -0.550 18.503 19.000 0.088 0.000 0.819 434 A HN 0.410 nan 8.150 nan 0.000 0.448 435 R N -0.478 120.151 120.500 0.215 0.000 2.236 435 R HA 0.126 4.467 4.340 0.002 0.000 0.208 435 R C 2.225 178.466 176.300 -0.099 0.000 1.036 435 R CA 1.008 57.159 56.100 0.086 0.000 1.001 435 R CB -1.088 29.288 30.300 0.127 0.000 0.896 435 R HN 0.566 nan 8.270 nan 0.000 0.464 436 A N 0.826 123.709 122.820 0.106 0.000 1.845 436 A HA -0.130 4.191 4.320 0.002 0.000 0.215 436 A C 1.893 179.444 177.584 -0.055 0.000 1.195 436 A CA 1.064 53.146 52.037 0.076 0.000 0.616 436 A CB -0.757 18.347 19.000 0.173 0.000 0.832 436 A HN 0.155 nan 8.150 nan 0.000 0.443 437 F N 0.454 120.301 119.950 -0.173 0.000 2.115 437 F HA -0.240 4.288 4.527 0.002 0.000 0.300 437 F C 2.524 178.008 175.800 -0.527 0.000 1.092 437 F CA 2.098 59.826 58.000 -0.454 0.000 1.245 437 F CB -0.467 38.269 39.000 -0.440 0.000 0.995 437 F HN 0.343 nan 8.300 nan 0.000 0.481 438 E N -0.704 119.489 120.200 -0.013 0.000 2.072 438 E HA -0.124 4.228 4.350 0.002 0.000 0.190 438 E C 2.307 178.788 176.600 -0.200 0.000 0.982 438 E CA 1.296 57.705 56.400 0.014 0.000 0.803 438 E CB -0.238 29.501 29.700 0.064 0.000 0.755 438 E HN 0.245 nan 8.360 nan 0.000 0.453 439 S N 0.162 115.594 115.700 -0.446 0.000 2.428 439 S HA -0.033 4.439 4.470 0.002 0.000 0.230 439 S C 0.213 174.249 174.600 -0.941 0.000 1.014 439 S CA 0.751 58.503 58.200 -0.747 0.000 0.957 439 S CB 0.054 62.545 63.200 -1.182 0.000 0.784 439 S HN 0.131 nan 8.310 nan 0.000 0.499 440 F N 0.873 120.741 119.950 -0.137 0.000 2.686 440 F HA 0.376 4.904 4.527 0.002 0.000 0.365 440 F C -2.191 173.496 175.800 -0.188 0.000 1.196 440 F CA -2.186 55.739 58.000 -0.125 0.000 1.198 440 F CB 1.250 40.174 39.000 -0.127 0.000 1.454 440 F HN -0.096 nan 8.300 nan 0.000 0.539 441 P HA 0.022 nan 4.420 nan 0.000 0.231 441 P C 1.571 178.900 177.300 0.047 0.000 1.168 441 P CA 0.858 63.941 63.100 -0.029 0.000 0.779 441 P CB 0.445 32.245 31.700 0.168 0.000 0.844 442 G N 1.157 109.997 108.800 0.066 0.000 2.402 442 G HA2 -0.200 3.761 3.960 0.002 0.000 0.216 442 G HA3 -0.200 3.761 3.960 0.002 0.000 0.216 442 G C 1.082 176.002 174.900 0.034 0.000 1.162 442 G CA 0.788 45.929 45.100 0.069 0.000 0.777 442 G HN 0.184 nan 8.290 nan 0.000 0.539 443 D N 1.153 121.555 120.400 0.004 0.000 2.162 443 D HA 0.080 4.722 4.640 0.002 0.000 0.203 443 D C 2.739 178.995 176.300 -0.074 0.000 0.967 443 D CA 0.999 54.973 54.000 -0.043 0.000 0.840 443 D CB -0.574 40.176 40.800 -0.084 0.000 0.972 443 D HN 0.308 nan 8.370 nan 0.000 0.482 444 A N 1.838 124.544 122.820 -0.191 0.000 1.828 444 A HA -0.216 4.105 4.320 0.002 0.000 0.215 444 A C 1.844 179.359 177.584 -0.114 0.000 1.203 444 A CA 1.830 53.605 52.037 -0.436 0.000 0.614 444 A CB -0.797 17.402 19.000 -1.334 0.000 0.844 444 A HN -0.010 nan 8.150 nan 0.000 0.445 445 D N -0.879 119.591 120.400 0.116 0.000 2.472 445 D HA -0.265 4.376 4.640 0.002 0.000 0.194 445 D C 2.005 178.442 176.300 0.228 0.000 1.023 445 D CA 2.045 56.274 54.000 0.383 0.000 0.869 445 D CB -0.472 40.502 40.800 0.289 0.000 0.997 445 D HN 0.569 nan 8.370 nan 0.000 0.463 446 Q N -0.154 119.716 119.800 0.117 0.000 2.084 446 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 446 Q C 2.312 178.316 176.000 0.007 0.000 0.978 446 Q CA 1.071 56.906 55.803 0.055 0.000 0.844 446 Q CB -0.063 28.690 28.738 0.026 0.000 0.898 446 Q HN 0.412 nan 8.270 nan 0.000 0.426 447 I N -1.756 118.799 120.570 -0.025 0.000 3.039 447 I HA -0.020 4.152 4.170 0.002 0.000 0.270 447 I C -0.262 175.681 176.117 -0.290 0.000 1.150 447 I CA 0.597 61.782 61.300 -0.192 0.000 1.448 447 I CB 0.392 38.241 38.000 -0.252 0.000 1.197 447 I HN -0.048 nan 8.210 nan 0.000 0.450 448 Y N 3.055 123.406 120.300 0.086 0.000 2.854 448 Y HA 0.548 5.099 4.550 0.002 0.000 0.330 448 Y C -2.362 173.781 175.900 0.405 0.000 1.037 448 Y CA -3.080 55.172 58.100 0.254 0.000 1.263 448 Y CB 0.116 38.835 38.460 0.432 0.000 1.120 448 Y HN 0.068 nan 8.280 nan 0.000 0.532 449 P HA 0.147 nan 4.420 nan 0.000 0.271 449 P C 0.935 178.419 177.300 0.306 0.000 1.220 449 P CA 0.934 64.232 63.100 0.330 0.000 0.768 449 P CB 1.016 32.825 31.700 0.181 0.000 0.848 450 G N 2.960 111.887 108.800 0.211 0.000 2.194 450 G HA2 -0.228 3.733 3.960 0.002 0.000 0.236 450 G HA3 -0.228 3.733 3.960 0.002 0.000 0.236 450 G C 1.019 175.963 174.900 0.075 0.000 0.987 450 G CA 0.188 45.346 45.100 0.095 0.000 0.635 450 G HN 0.631 nan 8.290 nan 0.000 0.520 451 W N 1.200 122.560 121.300 0.101 0.000 2.315 451 W HA -0.163 4.498 4.660 0.002 0.000 0.323 451 W C 1.907 178.401 176.519 -0.041 0.000 1.233 451 W CA 1.640 59.004 57.345 0.032 0.000 1.267 451 W CB -1.085 28.508 29.460 0.222 0.000 1.160 451 W HN 0.309 nan 8.180 nan 0.000 0.474 452 R N 1.002 120.894 120.500 -1.014 0.000 2.112 452 R HA -0.186 4.155 4.340 0.002 0.000 0.242 452 R C 2.638 178.709 176.300 -0.382 0.000 1.137 452 R CA 2.826 58.371 56.100 -0.925 0.000 0.944 452 R CB -0.346 29.428 30.300 -0.877 0.000 0.857 452 R HN 0.119 nan 8.270 nan 0.000 0.435 453 K N -0.445 119.782 120.400 -0.287 0.000 1.965 453 K HA -0.125 4.196 4.320 0.002 0.000 0.214 453 K C 2.146 178.688 176.600 -0.098 0.000 1.046 453 K CA 1.501 57.697 56.287 -0.151 0.000 0.944 453 K CB -0.513 31.921 32.500 -0.111 0.000 0.726 453 K HN 0.218 nan 8.250 nan 0.000 0.441 454 A N 1.479 124.262 122.820 -0.062 0.000 1.917 454 A HA -0.196 4.126 4.320 0.002 0.000 0.219 454 A C 2.205 179.753 177.584 -0.059 0.000 1.182 454 A CA 1.560 53.576 52.037 -0.034 0.000 0.633 454 A CB -0.613 18.395 19.000 0.013 0.000 0.819 454 A HN 0.161 nan 8.150 nan 0.000 0.448 455 L N -1.190 119.981 121.223 -0.087 0.000 2.056 455 L HA 0.154 4.496 4.340 0.002 0.000 0.207 455 L C 1.447 178.271 176.870 -0.077 0.000 1.078 455 L CA 1.542 56.320 54.840 -0.103 0.000 0.749 455 L CB -1.368 40.619 42.059 -0.121 0.000 0.901 455 L HN 0.818 nan 8.230 nan 0.000 0.433 456 G N -0.951 107.794 108.800 -0.092 0.000 3.396 456 G HA2 0.102 4.063 3.960 0.002 0.000 0.682 456 G HA3 0.102 4.063 3.960 0.002 0.000 0.682 456 G C -0.413 174.444 174.900 -0.071 0.000 0.924 456 G CA -0.191 44.861 45.100 -0.081 0.000 0.770 456 G HN 0.530 nan 8.290 nan 0.000 0.484 457 V N 0.000 119.864 119.914 -0.083 0.000 2.409 457 V HA 0.000 4.121 4.120 0.002 0.000 0.244 457 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 457 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556