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 3crk_1_A DATA FIRST_RESID 12 DATA SEQUENCE SLAGAPKYIE HFSKFSPSPL SMKQFLDFGS SNACEKTSFT FLRQELPVRL DATA SEQUENCE ANIMKEINLL PDRVLSTPSV QLVQSWYVQS LLDIMEFLDK DPEDHRTLSQ DATA SEQUENCE FTDALVTIRN RHNDVVPTMA QGVLEYKDTY GDDPVSNQNI QYFLDRFYLS DATA SEQUENCE RISIRMLINQ HTLIFDXXXX XXXPKHIGSI DPNCSVSDVV KDAYDMAKLL DATA SEQUENCE CDKYYMASPD LEIQEVNATN ATQPIHMVYV PSHLYHMLFE LFKNAMRATV DATA SEQUENCE ESHESSLTLP PIKIMVALGE EDLSIKMSDR GGGVPLRKIE RLFSYMYSTA DATA SEQUENCE PXXXXXXXXX XXXXXGYGLP ISRLYAKYFQ GDLQLFSMEG FGTDAVIYLK DATA SEQUENCE ALSTDSVERL PVYNKSAWRH YQTIQEAGDW CVPSTEPKNT S 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.733 174.600 0.222 0.000 1.055 12 S CA 0.000 58.323 58.200 0.205 0.000 1.107 12 S CB 0.000 63.277 63.200 0.128 0.000 0.593 13 L N 1.230 122.532 121.223 0.132 0.000 2.043 13 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 13 L C 2.714 179.611 176.870 0.044 0.000 1.075 13 L CA 3.608 58.509 54.840 0.101 0.000 0.752 13 L CB -1.054 41.049 42.059 0.072 0.000 0.891 13 L HN 1.167 nan 8.230 nan 0.000 0.432 14 A N -0.693 122.139 122.820 0.019 0.000 1.940 14 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 14 A C 2.125 179.644 177.584 -0.108 0.000 1.176 14 A CA 1.583 53.604 52.037 -0.028 0.000 0.631 14 A CB -1.445 17.545 19.000 -0.016 0.000 0.814 14 A HN 0.541 nan 8.150 nan 0.000 0.446 15 G N -1.452 107.236 108.800 -0.186 0.000 3.181 15 G HA2 0.328 4.288 3.960 -0.000 0.000 0.219 15 G HA3 0.328 4.288 3.960 -0.000 0.000 0.219 15 G C 1.247 175.558 174.900 -0.981 0.000 1.182 15 G CA 0.885 45.670 45.100 -0.525 0.000 0.791 15 G HN 0.687 nan 8.290 nan 0.000 0.537 16 A N 2.039 124.603 122.820 -0.427 0.000 1.917 16 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 16 A C 0.608 178.106 177.584 -0.144 0.000 1.182 16 A CA 1.665 53.599 52.037 -0.172 0.000 0.633 16 A CB -0.855 18.168 19.000 0.038 0.000 0.819 16 A HN 0.364 nan 8.150 nan 0.000 0.448 17 P HA -0.053 nan 4.420 nan 0.000 0.225 17 P C 1.066 178.316 177.300 -0.083 0.000 1.156 17 P CA 1.083 64.133 63.100 -0.082 0.000 0.787 17 P CB 0.018 31.671 31.700 -0.079 0.000 0.802 18 K N -1.248 119.038 120.400 -0.190 0.000 2.062 18 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 18 K C 1.976 178.612 176.600 0.059 0.000 1.051 18 K CA 1.284 57.500 56.287 -0.118 0.000 0.941 18 K CB -0.510 31.872 32.500 -0.197 0.000 0.719 18 K HN 0.156 nan 8.250 nan 0.000 0.440 19 Y N 1.106 121.474 120.300 0.112 0.000 2.242 19 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 19 Y C 2.056 178.147 175.900 0.319 0.000 1.137 19 Y CA 0.286 58.522 58.100 0.227 0.000 1.181 19 Y CB -0.729 37.877 38.460 0.244 0.000 0.989 19 Y HN -0.017 nan 8.280 nan 0.000 0.527 20 I N -0.270 120.494 120.570 0.324 0.000 2.252 20 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 20 I C 2.421 178.629 176.117 0.151 0.000 1.102 20 I CA 1.504 62.940 61.300 0.228 0.000 1.385 20 I CB -0.202 37.867 38.000 0.115 0.000 1.064 20 I HN 0.079 nan 8.210 nan 0.000 0.414 21 E N 0.510 120.765 120.200 0.091 0.000 2.077 21 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 21 E C 2.044 178.637 176.600 -0.012 0.000 0.989 21 E CA 1.659 58.075 56.400 0.028 0.000 0.800 21 E CB -0.210 29.494 29.700 0.006 0.000 0.746 21 E HN 0.537 nan 8.360 nan 0.000 0.452 22 H N -1.415 117.609 119.070 -0.077 0.000 2.293 22 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 22 H C 1.497 176.555 175.328 -0.450 0.000 1.082 22 H CA 2.172 58.060 56.048 -0.267 0.000 1.308 22 H CB -0.357 29.249 29.762 -0.259 0.000 1.375 22 H HN 0.209 nan 8.280 nan 0.000 0.495 23 F N 0.284 120.191 119.950 -0.072 0.000 2.512 23 F HA -0.023 4.504 4.527 -0.000 0.000 0.296 23 F C 2.794 178.562 175.800 -0.053 0.000 1.110 23 F CA 0.957 58.957 58.000 -0.000 0.000 1.446 23 F CB -0.297 38.841 39.000 0.230 0.000 1.092 23 F HN 0.336 nan 8.300 nan 0.000 0.554 24 S N -0.335 115.419 115.700 0.091 0.000 2.453 24 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 24 S C 1.766 176.389 174.600 0.039 0.000 1.005 24 S CA 0.621 58.880 58.200 0.099 0.000 0.949 24 S CB -0.450 62.791 63.200 0.069 0.000 0.774 24 S HN 0.353 nan 8.310 nan 0.000 0.510 25 K N 0.005 120.271 120.400 -0.224 0.000 2.439 25 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 25 K C -0.617 175.834 176.600 -0.248 0.000 1.041 25 K CA 0.327 56.440 56.287 -0.290 0.000 0.970 25 K CB -0.080 32.142 32.500 -0.463 0.000 0.773 25 K HN 0.382 nan 8.250 nan 0.000 0.479 26 F N 0.311 120.268 119.950 0.012 0.000 2.379 26 F HA 0.174 4.701 4.527 -0.000 0.000 0.332 26 F C 0.887 176.723 175.800 0.060 0.000 1.096 26 F CA -1.381 56.629 58.000 0.018 0.000 1.105 26 F CB 1.203 40.212 39.000 0.015 0.000 1.189 26 F HN -0.298 nan 8.300 nan 0.000 0.515 27 S N 2.878 118.735 115.700 0.261 0.000 2.545 27 S HA 0.444 4.914 4.470 -0.000 0.000 0.275 27 S C -2.439 172.253 174.600 0.152 0.000 1.299 27 S CA -1.348 56.955 58.200 0.172 0.000 1.048 27 S CB 0.397 63.672 63.200 0.125 0.000 0.938 27 S HN 0.239 nan 8.310 nan 0.000 0.496 28 P HA 0.136 nan 4.420 nan 0.000 0.269 28 P C -1.125 176.232 177.300 0.095 0.000 1.217 28 P CA -0.124 63.036 63.100 0.100 0.000 0.783 28 P CB 0.412 32.172 31.700 0.100 0.000 0.898 29 S N 2.891 118.653 115.700 0.105 0.000 2.474 29 S HA 0.341 4.811 4.470 -0.000 0.000 0.320 29 S C -2.343 172.344 174.600 0.144 0.000 1.067 29 S CA -1.094 57.188 58.200 0.136 0.000 1.127 29 S CB 0.270 63.596 63.200 0.211 0.000 0.971 29 S HN 0.359 nan 8.310 nan 0.000 0.472 30 P HA 0.275 nan 4.420 nan 0.000 0.276 30 P C -0.903 176.409 177.300 0.020 0.000 1.243 30 P CA -0.302 62.839 63.100 0.068 0.000 0.768 30 P CB 0.572 32.301 31.700 0.049 0.000 0.856 31 L N 2.280 123.499 121.223 -0.007 0.000 2.334 31 L HA 0.456 4.796 4.340 -0.000 0.000 0.272 31 L C 1.156 178.006 176.870 -0.033 0.000 1.020 31 L CA -0.711 54.033 54.840 -0.160 0.000 0.812 31 L CB 1.611 43.346 42.059 -0.540 0.000 1.264 31 L HN 0.392 nan 8.230 nan 0.000 0.439 32 S N 0.877 116.536 115.700 -0.068 0.000 2.672 32 S HA 0.284 4.754 4.470 -0.000 0.000 0.276 32 S C 0.696 175.380 174.600 0.138 0.000 1.207 32 S CA -0.698 57.543 58.200 0.068 0.000 1.002 32 S CB 1.379 64.591 63.200 0.020 0.000 0.998 32 S HN 0.686 nan 8.310 nan 0.000 0.542 33 M N 0.925 120.609 119.600 0.140 0.000 2.202 33 M HA -0.010 4.470 4.480 -0.000 0.000 0.262 33 M C 1.894 178.241 176.300 0.079 0.000 1.063 33 M CA 1.706 57.046 55.300 0.066 0.000 1.097 33 M CB -0.651 31.826 32.600 -0.205 0.000 1.382 33 M HN 0.821 nan 8.290 nan 0.000 0.413 34 K N -0.093 120.326 120.400 0.032 0.000 2.057 34 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 34 K C 1.875 178.483 176.600 0.015 0.000 1.049 34 K CA 1.820 58.119 56.287 0.019 0.000 0.931 34 K CB -0.271 32.232 32.500 0.006 0.000 0.714 34 K HN 0.556 nan 8.250 nan 0.000 0.440 35 Q N -1.152 118.622 119.800 -0.042 0.000 2.119 35 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 35 Q C 1.891 177.834 176.000 -0.096 0.000 0.972 35 Q CA 1.441 57.172 55.803 -0.120 0.000 0.847 35 Q CB -0.148 28.430 28.738 -0.266 0.000 0.903 35 Q HN 0.244 nan 8.270 nan 0.000 0.433 36 F N 0.481 120.431 119.950 0.002 0.000 2.171 36 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 36 F C 1.987 177.824 175.800 0.062 0.000 1.090 36 F CA 0.992 59.008 58.000 0.027 0.000 1.293 36 F CB -0.277 38.727 39.000 0.007 0.000 1.013 36 F HN 0.057 nan 8.300 nan 0.000 0.486 37 L N -0.553 120.789 121.223 0.199 0.000 2.109 37 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 37 L C 1.896 178.819 176.870 0.089 0.000 1.086 37 L CA 1.170 56.074 54.840 0.107 0.000 0.760 37 L CB -0.458 41.631 42.059 0.050 0.000 0.910 37 L HN 0.048 nan 8.230 nan 0.000 0.437 38 D N -0.647 119.805 120.400 0.088 0.000 2.183 38 D HA -0.179 4.461 4.640 -0.000 0.000 0.203 38 D C 1.847 178.206 176.300 0.098 0.000 0.969 38 D CA 0.847 54.886 54.000 0.066 0.000 0.842 38 D CB -0.033 40.794 40.800 0.044 0.000 0.957 38 D HN 0.172 nan 8.370 nan 0.000 0.484 39 F N 1.435 121.383 119.950 -0.003 0.000 2.171 39 F HA -0.008 4.519 4.527 -0.000 0.000 0.300 39 F C 1.875 177.692 175.800 0.028 0.000 1.090 39 F CA 1.404 59.413 58.000 0.016 0.000 1.293 39 F CB 0.016 39.032 39.000 0.027 0.000 1.013 39 F HN -0.068 nan 8.300 nan 0.000 0.486 40 G N -1.103 107.716 108.800 0.033 0.000 3.959 40 G HA2 0.189 4.149 3.960 -0.000 0.000 0.298 40 G HA3 0.189 4.149 3.960 -0.000 0.000 0.298 40 G C 0.905 175.775 174.900 -0.049 0.000 1.211 40 G CA 0.406 45.459 45.100 -0.077 0.000 1.001 40 G HN 0.383 nan 8.290 nan 0.000 0.561 41 S N -1.846 113.828 115.700 -0.044 0.000 2.501 41 S HA 0.256 4.726 4.470 -0.000 0.000 0.220 41 S C 1.340 175.913 174.600 -0.046 0.000 0.997 41 S CA 0.981 59.163 58.200 -0.030 0.000 0.919 41 S CB 0.476 63.669 63.200 -0.011 0.000 0.778 41 S HN 0.252 nan 8.310 nan 0.000 0.523 42 S N 0.991 116.647 115.700 -0.074 0.000 5.292 42 S HA 0.280 4.750 4.470 -0.000 0.000 0.140 42 S C -0.753 173.790 174.600 -0.094 0.000 1.134 42 S CA -0.201 57.958 58.200 -0.069 0.000 1.221 42 S CB -0.677 62.492 63.200 -0.052 0.000 2.080 42 S HN 0.520 nan 8.310 nan 0.000 0.736 43 N N 1.750 120.387 118.700 -0.105 0.000 2.520 43 N HA 0.489 5.229 4.740 -0.000 0.000 0.273 43 N C -0.691 174.719 175.510 -0.168 0.000 1.155 43 N CA 0.499 53.487 53.050 -0.104 0.000 0.967 43 N CB 1.322 39.765 38.487 -0.073 0.000 1.092 43 N HN 0.519 nan 8.380 nan 0.000 0.457 44 A N 3.644 126.410 122.820 -0.091 0.000 2.671 44 A HA 0.231 4.550 4.320 -0.000 0.000 0.306 44 A C -0.086 177.613 177.584 0.192 0.000 1.473 44 A CA -0.627 51.407 52.037 -0.005 0.000 1.155 44 A CB -0.739 18.278 19.000 0.027 0.000 1.123 44 A HN 0.770 nan 8.150 nan 0.000 0.545 45 C N 3.204 122.531 119.300 0.046 0.000 2.168 45 C HA 0.322 4.782 4.460 -0.000 0.000 0.333 45 C C 1.460 176.490 174.990 0.067 0.000 1.106 45 C CA -0.349 58.706 59.018 0.062 0.000 1.574 45 C CB -1.326 26.421 27.740 0.011 0.000 2.055 45 C HN 1.038 nan 8.230 nan 0.000 0.473 46 E N 2.649 122.656 120.200 -0.322 0.000 2.150 46 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 46 E C 1.830 178.311 176.600 -0.198 0.000 0.985 46 E CA 1.288 57.175 56.400 -0.854 0.000 0.814 46 E CB 0.246 29.497 29.700 -0.749 0.000 0.752 46 E HN 0.732 nan 8.360 nan 0.000 0.466 47 K N -0.307 120.072 120.400 -0.035 0.000 2.002 47 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 47 K C 2.399 179.097 176.600 0.164 0.000 1.048 47 K CA 1.971 58.301 56.287 0.071 0.000 0.930 47 K CB -0.378 32.153 32.500 0.051 0.000 0.714 47 K HN 0.274 nan 8.250 nan 0.000 0.438 48 T N -0.883 113.779 114.554 0.180 0.000 2.788 48 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 48 T C 2.196 177.016 174.700 0.199 0.000 1.044 48 T CA 1.630 63.847 62.100 0.196 0.000 1.139 48 T CB -0.324 68.686 68.868 0.237 0.000 0.867 48 T HN 0.086 nan 8.240 nan 0.000 0.454 49 S N 0.743 116.609 115.700 0.276 0.000 2.348 49 S HA -0.097 4.373 4.470 -0.000 0.000 0.221 49 S C 1.642 176.389 174.600 0.245 0.000 1.033 49 S CA 1.230 59.587 58.200 0.262 0.000 1.010 49 S CB -0.809 62.679 63.200 0.480 0.000 0.891 49 S HN 0.541 nan 8.310 nan 0.000 0.442 50 F N 2.775 122.721 119.950 -0.005 0.000 2.091 50 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 50 F C 2.576 178.155 175.800 -0.368 0.000 1.103 50 F CA 2.509 60.273 58.000 -0.394 0.000 1.228 50 F CB -1.227 37.518 39.000 -0.425 0.000 0.984 50 F HN 0.409 nan 8.300 nan 0.000 0.477 51 T N -1.812 112.578 114.554 -0.273 0.000 2.951 51 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 51 T C 1.849 176.427 174.700 -0.204 0.000 1.073 51 T CA 1.150 63.054 62.100 -0.325 0.000 1.134 51 T CB -1.264 67.569 68.868 -0.059 0.000 0.884 51 T HN 0.404 nan 8.240 nan 0.000 0.479 52 F N 1.912 121.740 119.950 -0.203 0.000 2.098 52 F HA 0.252 4.779 4.527 -0.000 0.000 0.294 52 F C 1.929 177.629 175.800 -0.168 0.000 1.107 52 F CA 0.886 58.792 58.000 -0.156 0.000 1.234 52 F CB -0.347 38.578 39.000 -0.125 0.000 1.002 52 F HN 0.037 nan 8.300 nan 0.000 0.472 53 L N 0.740 121.856 121.223 -0.178 0.000 2.156 53 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 53 L C 2.559 179.276 176.870 -0.255 0.000 1.095 53 L CA 1.254 55.980 54.840 -0.189 0.000 0.770 53 L CB -0.668 41.484 42.059 0.154 0.000 0.914 53 L HN 0.216 nan 8.230 nan 0.000 0.439 54 R N -0.492 119.717 120.500 -0.485 0.000 2.285 54 R HA -0.111 4.229 4.340 -0.000 0.000 0.213 54 R C 1.675 177.786 176.300 -0.315 0.000 1.068 54 R CA 0.836 56.666 56.100 -0.451 0.000 1.004 54 R CB -0.079 29.706 30.300 -0.859 0.000 0.873 54 R HN 0.384 nan 8.270 nan 0.000 0.467 55 Q N 0.362 119.961 119.800 -0.335 0.000 2.462 55 Q HA -0.009 4.331 4.340 -0.000 0.000 0.224 55 Q C 1.572 177.395 176.000 -0.294 0.000 0.911 55 Q CA 0.899 56.561 55.803 -0.236 0.000 0.925 55 Q CB 0.114 28.729 28.738 -0.205 0.000 1.063 55 Q HN 0.287 nan 8.270 nan 0.000 0.572 56 E N 1.520 121.435 120.200 -0.476 0.000 2.106 56 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 56 E C 2.031 178.466 176.600 -0.275 0.000 0.984 56 E CA 0.809 56.919 56.400 -0.483 0.000 0.806 56 E CB -0.188 28.909 29.700 -1.005 0.000 0.750 56 E HN 0.214 nan 8.360 nan 0.000 0.458 57 L N 0.388 121.457 121.223 -0.255 0.000 2.017 57 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 57 L C -0.602 176.154 176.870 -0.190 0.000 1.073 57 L CA 1.280 56.015 54.840 -0.175 0.000 0.745 57 L CB -1.496 40.474 42.059 -0.149 0.000 0.894 57 L HN 0.178 nan 8.230 nan 0.000 0.432 58 P HA -0.158 nan 4.420 nan 0.000 0.216 58 P C 1.978 179.119 177.300 -0.265 0.000 1.153 58 P CA 1.258 64.065 63.100 -0.488 0.000 0.858 58 P CB 0.018 31.001 31.700 -1.195 0.000 0.789 59 V N -0.058 119.789 119.914 -0.112 0.000 2.287 59 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 59 V C 2.487 178.648 176.094 0.111 0.000 1.053 59 V CA 1.950 64.343 62.300 0.154 0.000 1.027 59 V CB -0.986 30.939 31.823 0.170 0.000 0.646 59 V HN 0.093 nan 8.190 nan 0.000 0.447 60 R N -0.531 119.992 120.500 0.038 0.000 2.075 60 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 60 R C 2.329 178.686 176.300 0.097 0.000 1.126 60 R CA 1.244 57.381 56.100 0.061 0.000 0.963 60 R CB -0.459 29.858 30.300 0.027 0.000 0.858 60 R HN 0.399 nan 8.270 nan 0.000 0.435 61 L N 0.431 121.699 121.223 0.076 0.000 1.989 61 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 61 L C 2.752 179.740 176.870 0.198 0.000 1.071 61 L CA 1.551 56.493 54.840 0.169 0.000 0.749 61 L CB -0.669 41.442 42.059 0.087 0.000 0.890 61 L HN 0.255 nan 8.230 nan 0.000 0.431 62 A N -0.212 122.697 122.820 0.149 0.000 1.908 62 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 62 A C 2.104 179.760 177.584 0.120 0.000 1.181 62 A CA 1.942 54.077 52.037 0.163 0.000 0.627 62 A CB -0.738 18.409 19.000 0.243 0.000 0.818 62 A HN 0.495 nan 8.150 nan 0.000 0.445 63 N N -0.611 118.177 118.700 0.147 0.000 2.104 63 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 63 N C 1.621 177.208 175.510 0.129 0.000 1.024 63 N CA 1.781 54.926 53.050 0.159 0.000 0.853 63 N CB -0.234 38.371 38.487 0.197 0.000 1.008 63 N HN 0.460 nan 8.380 nan 0.000 0.424 64 I N 1.227 121.880 120.570 0.139 0.000 2.617 64 I HA -0.044 4.126 4.170 -0.000 0.000 0.256 64 I C 2.108 178.300 176.117 0.124 0.000 1.167 64 I CA 0.732 62.119 61.300 0.145 0.000 1.469 64 I CB -0.036 38.044 38.000 0.134 0.000 1.098 64 I HN 0.075 nan 8.210 nan 0.000 0.436 65 M N -0.581 119.072 119.600 0.088 0.000 2.254 65 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 65 M C 1.967 178.216 176.300 -0.084 0.000 1.066 65 M CA 1.065 56.381 55.300 0.028 0.000 1.123 65 M CB -0.276 32.376 32.600 0.086 0.000 1.388 65 M HN -0.048 nan 8.290 nan 0.000 0.425 66 K N 0.754 121.041 120.400 -0.188 0.000 2.097 66 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 66 K C 1.657 178.026 176.600 -0.386 0.000 1.049 66 K CA 1.415 57.438 56.287 -0.441 0.000 0.933 66 K CB -0.348 31.530 32.500 -1.037 0.000 0.717 66 K HN 0.521 nan 8.250 nan 0.000 0.442 67 E N 0.342 120.430 120.200 -0.187 0.000 2.152 67 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 67 E C 2.132 178.619 176.600 -0.188 0.000 0.983 67 E CA 0.360 56.717 56.400 -0.072 0.000 0.818 67 E CB -0.054 29.846 29.700 0.333 0.000 0.758 67 E HN 0.239 nan 8.360 nan 0.000 0.467 68 I N 2.383 122.905 120.570 -0.079 0.000 2.163 68 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 68 I C 1.614 177.485 176.117 -0.411 0.000 1.085 68 I CA 1.428 62.543 61.300 -0.309 0.000 1.347 68 I CB -0.446 37.450 38.000 -0.174 0.000 1.044 68 I HN 0.169 nan 8.210 nan 0.000 0.408 69 N N 0.841 119.368 118.700 -0.289 0.000 2.434 69 N HA -0.013 4.727 4.740 -0.000 0.000 0.196 69 N C 1.060 176.408 175.510 -0.269 0.000 1.183 69 N CA 0.482 53.379 53.050 -0.254 0.000 0.849 69 N CB -0.299 38.085 38.487 -0.170 0.000 0.992 69 N HN 0.377 nan 8.380 nan 0.000 0.460 70 L N -0.434 120.554 121.223 -0.392 0.000 2.664 70 L HA 0.300 4.640 4.340 -0.000 0.000 0.233 70 L C -0.027 176.559 176.870 -0.475 0.000 1.113 70 L CA -0.425 54.148 54.840 -0.445 0.000 0.896 70 L CB -0.008 41.649 42.059 -0.669 0.000 1.163 70 L HN 0.221 nan 8.230 nan 0.000 0.497 71 L N -2.780 118.151 121.223 -0.487 0.000 2.456 71 L HA 0.542 4.882 4.340 -0.000 0.000 0.257 71 L C -2.293 174.396 176.870 -0.302 0.000 1.162 71 L CA -2.103 52.506 54.840 -0.386 0.000 0.808 71 L CB -1.359 40.345 42.059 -0.592 0.000 1.136 71 L HN -0.244 nan 8.230 nan 0.000 0.466 72 P HA -0.061 nan 4.420 nan 0.000 0.261 72 P C -0.068 177.062 177.300 -0.283 0.000 1.165 72 P CA 0.472 63.416 63.100 -0.261 0.000 0.759 72 P CB 0.317 31.825 31.700 -0.319 0.000 0.772 73 D N 3.229 123.498 120.400 -0.219 0.000 2.221 73 D HA -0.186 4.453 4.640 -0.000 0.000 0.204 73 D C 1.729 177.914 176.300 -0.192 0.000 0.982 73 D CA 1.050 54.938 54.000 -0.188 0.000 0.857 73 D CB 0.114 40.833 40.800 -0.135 0.000 0.934 73 D HN 0.272 nan 8.370 nan 0.000 0.475 74 R N 0.003 120.352 120.500 -0.251 0.000 2.189 74 R HA -0.031 4.309 4.340 -0.000 0.000 0.223 74 R C 1.761 177.979 176.300 -0.137 0.000 1.092 74 R CA 0.696 56.641 56.100 -0.258 0.000 0.989 74 R CB -0.790 29.130 30.300 -0.632 0.000 0.876 74 R HN 0.217 nan 8.270 nan 0.000 0.457 75 V N 1.027 120.730 119.914 -0.353 0.000 2.685 75 V HA -0.076 4.044 4.120 -0.000 0.000 0.244 75 V C 2.209 178.142 176.094 -0.270 0.000 1.054 75 V CA 0.538 62.602 62.300 -0.394 0.000 1.076 75 V CB -0.365 31.078 31.823 -0.633 0.000 0.725 75 V HN 0.082 nan 8.190 nan 0.000 0.467 76 L N 0.303 121.362 121.223 -0.273 0.000 2.056 76 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 76 L C 2.316 179.086 176.870 -0.167 0.000 1.078 76 L CA 1.896 56.588 54.840 -0.247 0.000 0.749 76 L CB -0.592 41.321 42.059 -0.243 0.000 0.901 76 L HN 0.231 nan 8.230 nan 0.000 0.433 77 S N -1.305 114.324 115.700 -0.117 0.000 2.603 77 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 77 S C 0.950 175.525 174.600 -0.043 0.000 0.972 77 S CA 0.289 58.448 58.200 -0.068 0.000 0.935 77 S CB -0.593 62.587 63.200 -0.033 0.000 0.769 77 S HN 0.499 nan 8.310 nan 0.000 0.536 78 T N 2.762 117.286 114.554 -0.049 0.000 2.930 78 T HA 0.120 4.470 4.350 -0.000 0.000 0.306 78 T C -1.642 173.021 174.700 -0.061 0.000 1.045 78 T CA -1.575 60.511 62.100 -0.022 0.000 1.134 78 T CB 0.973 69.841 68.868 0.000 0.000 0.961 78 T HN 0.019 nan 8.240 nan 0.000 0.545 79 P HA -0.074 nan 4.420 nan 0.000 0.215 79 P C 1.619 178.852 177.300 -0.112 0.000 1.157 79 P CA 1.013 64.072 63.100 -0.068 0.000 0.874 79 P CB 0.125 31.799 31.700 -0.043 0.000 0.790 80 S N -0.861 114.778 115.700 -0.101 0.000 2.368 80 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 80 S C 1.975 176.452 174.600 -0.206 0.000 1.030 80 S CA 1.194 59.310 58.200 -0.139 0.000 0.999 80 S CB -1.140 62.015 63.200 -0.075 0.000 0.844 80 S HN -0.045 nan 8.310 nan 0.000 0.459 81 V N 1.942 121.743 119.914 -0.188 0.000 2.427 81 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 81 V C 2.606 178.549 176.094 -0.251 0.000 1.051 81 V CA 1.287 63.440 62.300 -0.244 0.000 1.048 81 V CB -0.615 31.053 31.823 -0.258 0.000 0.666 81 V HN 0.392 nan 8.190 nan 0.000 0.456 82 Q N -0.466 119.210 119.800 -0.207 0.000 2.061 82 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 82 Q C 2.303 178.157 176.000 -0.244 0.000 0.984 82 Q CA 1.729 57.420 55.803 -0.186 0.000 0.846 82 Q CB -0.651 28.005 28.738 -0.135 0.000 0.902 82 Q HN 0.555 nan 8.270 nan 0.000 0.421 83 L N 0.248 121.274 121.223 -0.327 0.000 2.012 83 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 83 L C 2.291 178.628 176.870 -0.888 0.000 1.073 83 L CA 1.460 55.969 54.840 -0.552 0.000 0.748 83 L CB -0.770 40.946 42.059 -0.572 0.000 0.891 83 L HN -0.039 nan 8.230 nan 0.000 0.431 84 V N -0.145 119.333 119.914 -0.725 0.000 2.287 84 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 84 V C 2.625 178.646 176.094 -0.120 0.000 1.053 84 V CA 2.176 64.191 62.300 -0.475 0.000 1.027 84 V CB -0.816 30.877 31.823 -0.216 0.000 0.646 84 V HN 0.703 nan 8.190 nan 0.000 0.447 85 Q N 0.467 120.167 119.800 -0.167 0.000 2.135 85 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 85 Q C 2.398 178.438 176.000 0.067 0.000 0.981 85 Q CA 2.390 58.162 55.803 -0.051 0.000 0.856 85 Q CB -0.213 28.454 28.738 -0.119 0.000 0.902 85 Q HN 0.790 nan 8.270 nan 0.000 0.425 86 S N -0.818 114.865 115.700 -0.028 0.000 2.382 86 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 86 S C 1.511 176.255 174.600 0.239 0.000 1.027 86 S CA 0.846 59.078 58.200 0.054 0.000 0.991 86 S CB -0.701 62.485 63.200 -0.023 0.000 0.823 86 S HN 0.542 nan 8.310 nan 0.000 0.469 87 W N 1.076 122.456 121.300 0.134 0.000 2.358 87 W HA 0.083 4.743 4.660 -0.000 0.000 0.303 87 W C 2.221 178.893 176.519 0.255 0.000 1.208 87 W CA 0.126 57.552 57.345 0.135 0.000 1.274 87 W CB -1.540 27.881 29.460 -0.065 0.000 1.138 87 W HN 0.402 nan 8.180 nan 0.000 0.515 88 Y N -0.239 120.262 120.300 0.334 0.000 2.200 88 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 88 Y C 2.528 178.563 175.900 0.224 0.000 1.137 88 Y CA 1.458 59.745 58.100 0.311 0.000 1.163 88 Y CB -0.823 37.781 38.460 0.241 0.000 0.988 88 Y HN -0.354 nan 8.280 nan 0.000 0.518 89 V N -0.206 119.902 119.914 0.323 0.000 2.295 89 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 89 V C 2.272 178.483 176.094 0.195 0.000 1.049 89 V CA 2.136 64.569 62.300 0.221 0.000 1.024 89 V CB -0.635 31.287 31.823 0.165 0.000 0.648 89 V HN 0.320 nan 8.190 nan 0.000 0.447 90 Q N 0.331 120.258 119.800 0.212 0.000 2.050 90 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 90 Q C 2.399 178.476 176.000 0.128 0.000 0.980 90 Q CA 2.388 58.295 55.803 0.172 0.000 0.840 90 Q CB -0.595 28.262 28.738 0.198 0.000 0.898 90 Q HN 0.607 nan 8.270 nan 0.000 0.424 91 S N 0.220 116.001 115.700 0.134 0.000 2.359 91 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 91 S C 1.720 176.317 174.600 -0.006 0.000 1.035 91 S CA 1.181 59.386 58.200 0.008 0.000 1.018 91 S CB -0.580 62.551 63.200 -0.114 0.000 0.876 91 S HN 0.461 nan 8.310 nan 0.000 0.448 92 L N 1.887 123.132 121.223 0.037 0.000 1.990 92 L HA -0.090 4.250 4.340 -0.000 0.000 0.213 92 L C 2.028 178.915 176.870 0.030 0.000 1.072 92 L CA 1.719 56.571 54.840 0.020 0.000 0.755 92 L CB -0.647 41.463 42.059 0.085 0.000 0.889 92 L HN 0.284 nan 8.230 nan 0.000 0.432 93 L N -0.608 120.663 121.223 0.081 0.000 2.046 93 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 93 L C 2.324 179.225 176.870 0.053 0.000 1.077 93 L CA 1.417 56.301 54.840 0.074 0.000 0.747 93 L CB -0.854 41.271 42.059 0.109 0.000 0.896 93 L HN 0.330 nan 8.230 nan 0.000 0.432 94 D N 0.197 120.637 120.400 0.067 0.000 2.123 94 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 94 D C 2.199 178.621 176.300 0.204 0.000 0.992 94 D CA 1.449 55.507 54.000 0.098 0.000 0.833 94 D CB -0.115 40.731 40.800 0.077 0.000 0.954 94 D HN 0.332 nan 8.370 nan 0.000 0.455 95 I N 0.222 120.887 120.570 0.159 0.000 2.286 95 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 95 I C 2.432 178.686 176.117 0.227 0.000 1.104 95 I CA 0.623 62.076 61.300 0.256 0.000 1.397 95 I CB -0.173 37.862 38.000 0.060 0.000 1.072 95 I HN -0.086 nan 8.210 nan 0.000 0.417 96 M N 0.130 119.761 119.600 0.051 0.000 2.435 96 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 96 M C 1.759 178.057 176.300 -0.002 0.000 1.065 96 M CA 1.498 56.791 55.300 -0.011 0.000 1.076 96 M CB -0.432 32.106 32.600 -0.103 0.000 1.403 96 M HN 0.256 nan 8.290 nan 0.000 0.454 97 E N -0.458 119.738 120.200 -0.006 0.000 2.347 97 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 97 E C 1.034 177.493 176.600 -0.235 0.000 1.008 97 E CA 0.788 57.098 56.400 -0.149 0.000 0.852 97 E CB 0.046 29.600 29.700 -0.243 0.000 0.783 97 E HN 0.507 nan 8.360 nan 0.000 0.505 98 F N -0.289 119.713 119.950 0.086 0.000 2.727 98 F HA 0.077 4.604 4.527 -0.000 0.000 0.302 98 F C 1.615 177.451 175.800 0.059 0.000 1.097 98 F CA -0.168 57.922 58.000 0.150 0.000 1.330 98 F CB 0.237 39.411 39.000 0.289 0.000 1.084 98 F HN -0.019 nan 8.300 nan 0.000 0.578 99 L N 0.202 121.500 121.223 0.126 0.000 2.083 99 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 99 L C 0.938 177.839 176.870 0.052 0.000 1.083 99 L CA 1.957 56.828 54.840 0.052 0.000 0.752 99 L CB -0.459 41.630 42.059 0.049 0.000 0.899 99 L HN -0.022 nan 8.230 nan 0.000 0.433 100 D N -1.917 118.516 120.400 0.056 0.000 2.440 100 D HA 0.073 4.713 4.640 -0.000 0.000 0.216 100 D C 0.183 176.524 176.300 0.069 0.000 1.150 100 D CA 0.007 54.035 54.000 0.046 0.000 0.832 100 D CB 0.294 41.103 40.800 0.015 0.000 0.992 100 D HN 0.018 nan 8.370 nan 0.000 0.502 101 K N 0.851 121.332 120.400 0.135 0.000 2.154 101 K HA 0.237 4.557 4.320 -0.000 0.000 0.264 101 K C -0.282 176.421 176.600 0.171 0.000 1.008 101 K CA -0.483 55.895 56.287 0.152 0.000 0.937 101 K CB 1.153 33.790 32.500 0.229 0.000 1.002 101 K HN -0.044 nan 8.250 nan 0.000 0.469 102 D N 2.242 122.686 120.400 0.073 0.000 2.280 102 D HA 0.261 4.901 4.640 -0.000 0.000 0.243 102 D C -2.278 173.994 176.300 -0.047 0.000 1.129 102 D CA -1.922 52.098 54.000 0.033 0.000 0.848 102 D CB 0.967 41.762 40.800 -0.008 0.000 1.107 102 D HN 0.056 nan 8.370 nan 0.000 0.471 103 P HA 0.143 nan 4.420 nan 0.000 0.274 103 P C 0.080 177.295 177.300 -0.142 0.000 1.264 103 P CA 0.018 63.046 63.100 -0.121 0.000 0.795 103 P CB 0.402 32.124 31.700 0.038 0.000 1.064 104 E N -2.437 117.651 120.200 -0.186 0.000 4.250 104 E HA -0.257 4.093 4.350 -0.000 0.000 0.325 104 E C -0.004 176.326 176.600 -0.451 0.000 0.640 104 E CA 1.671 57.915 56.400 -0.259 0.000 1.343 104 E CB -1.587 28.026 29.700 -0.146 0.000 1.759 104 E HN 0.497 nan 8.360 nan 0.000 0.401 105 D N -0.870 119.336 120.400 -0.323 0.000 2.339 105 D HA 0.145 4.785 4.640 -0.000 0.000 0.241 105 D C 0.497 176.636 176.300 -0.269 0.000 1.183 105 D CA 0.063 53.891 54.000 -0.286 0.000 0.859 105 D CB 0.290 41.000 40.800 -0.149 0.000 1.067 105 D HN 0.399 nan 8.370 nan 0.000 0.484 106 H N 2.284 121.315 119.070 -0.064 0.000 2.524 106 H HA 0.066 4.622 4.556 -0.000 0.000 0.282 106 H C 1.812 177.112 175.328 -0.046 0.000 1.016 106 H CA 0.615 56.626 56.048 -0.062 0.000 1.270 106 H CB 0.627 30.368 29.762 -0.035 0.000 1.394 106 H HN 0.256 nan 8.280 nan 0.000 0.568 107 R N -0.250 120.283 120.500 0.056 0.000 2.075 107 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 107 R C 2.490 178.820 176.300 0.050 0.000 1.126 107 R CA 1.680 57.810 56.100 0.051 0.000 0.963 107 R CB -0.327 29.996 30.300 0.038 0.000 0.858 107 R HN 0.318 nan 8.270 nan 0.000 0.435 108 T N 0.371 114.927 114.554 0.003 0.000 2.915 108 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 108 T C 1.929 176.589 174.700 -0.067 0.000 1.071 108 T CA 0.763 62.889 62.100 0.043 0.000 1.132 108 T CB -0.033 68.832 68.868 -0.005 0.000 0.878 108 T HN 0.107 nan 8.240 nan 0.000 0.479 109 L N 0.738 121.840 121.223 -0.203 0.000 2.027 109 L HA -0.010 4.330 4.340 -0.000 0.000 0.206 109 L C 3.125 180.027 176.870 0.053 0.000 1.074 109 L CA 1.506 56.235 54.840 -0.185 0.000 0.745 109 L CB -0.847 41.121 42.059 -0.150 0.000 0.898 109 L HN 0.333 nan 8.230 nan 0.000 0.433 110 S N -0.669 115.073 115.700 0.070 0.000 2.383 110 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 110 S C 1.957 176.629 174.600 0.120 0.000 1.026 110 S CA 1.282 59.542 58.200 0.100 0.000 0.981 110 S CB -0.030 63.219 63.200 0.081 0.000 0.818 110 S HN 0.420 nan 8.310 nan 0.000 0.472 111 Q N -0.883 119.015 119.800 0.163 0.000 2.119 111 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 111 Q C 1.808 177.955 176.000 0.244 0.000 0.972 111 Q CA 1.408 57.362 55.803 0.252 0.000 0.847 111 Q CB -0.257 28.696 28.738 0.358 0.000 0.903 111 Q HN 0.675 nan 8.270 nan 0.000 0.433 112 F N 1.203 121.076 119.950 -0.127 0.000 2.134 112 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 112 F C 2.085 177.711 175.800 -0.290 0.000 1.097 112 F CA 1.630 59.253 58.000 -0.628 0.000 1.264 112 F CB -0.303 38.347 39.000 -0.583 0.000 1.001 112 F HN -0.063 nan 8.300 nan 0.000 0.479 113 T N -0.068 114.445 114.554 -0.068 0.000 2.746 113 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 113 T C 1.397 176.039 174.700 -0.098 0.000 1.039 113 T CA 1.597 63.677 62.100 -0.035 0.000 1.142 113 T CB -0.429 68.563 68.868 0.207 0.000 0.866 113 T HN 0.222 nan 8.240 nan 0.000 0.444 114 D N 1.508 121.887 120.400 -0.036 0.000 2.144 114 D HA -0.005 4.635 4.640 -0.000 0.000 0.199 114 D C 2.251 178.513 176.300 -0.065 0.000 0.984 114 D CA 1.145 55.134 54.000 -0.019 0.000 0.834 114 D CB -0.429 40.395 40.800 0.041 0.000 0.955 114 D HN 0.439 nan 8.370 nan 0.000 0.465 115 A N 0.171 122.924 122.820 -0.112 0.000 2.014 115 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 115 A C 2.268 179.682 177.584 -0.284 0.000 1.163 115 A CA 0.535 52.496 52.037 -0.126 0.000 0.652 115 A CB -0.427 18.570 19.000 -0.005 0.000 0.808 115 A HN 0.186 nan 8.150 nan 0.000 0.449 116 L N -0.100 120.863 121.223 -0.433 0.000 2.095 116 L HA -0.106 4.233 4.340 -0.000 0.000 0.204 116 L C 2.707 179.437 176.870 -0.235 0.000 1.080 116 L CA 1.434 56.029 54.840 -0.408 0.000 0.759 116 L CB -0.672 41.091 42.059 -0.492 0.000 0.914 116 L HN 0.438 nan 8.230 nan 0.000 0.439 117 V N -3.591 116.227 119.914 -0.160 0.000 2.427 117 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 117 V C 2.291 178.321 176.094 -0.107 0.000 1.051 117 V CA 2.133 64.372 62.300 -0.103 0.000 1.048 117 V CB -1.082 30.707 31.823 -0.056 0.000 0.666 117 V HN 0.336 nan 8.190 nan 0.000 0.456 118 T N 1.041 115.530 114.554 -0.107 0.000 2.746 118 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 118 T C 1.849 176.468 174.700 -0.136 0.000 1.039 118 T CA 2.327 64.370 62.100 -0.095 0.000 1.142 118 T CB -0.412 68.418 68.868 -0.062 0.000 0.866 118 T HN 0.499 nan 8.240 nan 0.000 0.444 119 I N 0.521 120.977 120.570 -0.190 0.000 2.226 119 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 119 I C 2.791 178.714 176.117 -0.324 0.000 1.100 119 I CA 1.150 62.273 61.300 -0.296 0.000 1.374 119 I CB -0.281 37.489 38.000 -0.384 0.000 1.057 119 I HN 0.109 nan 8.210 nan 0.000 0.413 120 R N 0.900 121.261 120.500 -0.233 0.000 2.115 120 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 120 R C 1.990 178.224 176.300 -0.110 0.000 1.111 120 R CA 1.502 57.509 56.100 -0.156 0.000 0.976 120 R CB -0.077 30.155 30.300 -0.112 0.000 0.870 120 R HN 0.346 nan 8.270 nan 0.000 0.445 121 N N 0.891 119.519 118.700 -0.120 0.000 2.171 121 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 121 N C 1.734 177.132 175.510 -0.187 0.000 1.021 121 N CA 1.602 54.582 53.050 -0.117 0.000 0.854 121 N CB -0.239 38.192 38.487 -0.094 0.000 0.994 121 N HN 0.430 nan 8.380 nan 0.000 0.426 122 R N -0.234 120.124 120.500 -0.237 0.000 2.193 122 R HA 0.073 4.413 4.340 -0.000 0.000 0.213 122 R C 1.130 176.974 176.300 -0.760 0.000 1.055 122 R CA 1.146 56.948 56.100 -0.497 0.000 0.995 122 R CB -0.517 29.522 30.300 -0.435 0.000 0.893 122 R HN 0.417 nan 8.270 nan 0.000 0.459 123 H N 0.019 118.792 119.070 -0.495 0.000 2.539 123 H HA 0.164 4.720 4.556 -0.000 0.000 0.269 123 H C 0.910 176.152 175.328 -0.142 0.000 0.980 123 H CA -0.272 55.605 56.048 -0.284 0.000 1.152 123 H CB 0.272 29.950 29.762 -0.139 0.000 1.407 123 H HN 0.307 nan 8.280 nan 0.000 0.564 124 N N 1.037 119.688 118.700 -0.083 0.000 2.192 124 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 124 N C 0.471 176.015 175.510 0.057 0.000 1.013 124 N CA 1.255 54.300 53.050 -0.010 0.000 0.863 124 N CB 0.017 38.482 38.487 -0.038 0.000 0.990 124 N HN 0.428 nan 8.380 nan 0.000 0.430 125 D N -0.332 120.106 120.400 0.064 0.000 2.463 125 D HA 0.100 4.740 4.640 -0.000 0.000 0.224 125 D C 1.535 178.051 176.300 0.359 0.000 1.174 125 D CA -0.129 53.986 54.000 0.192 0.000 0.829 125 D CB 0.497 41.418 40.800 0.201 0.000 0.993 125 D HN -0.067 nan 8.370 nan 0.000 0.497 126 V N 0.284 120.437 119.914 0.398 0.000 2.332 126 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 126 V C 2.471 178.868 176.094 0.504 0.000 1.055 126 V CA 1.297 63.928 62.300 0.551 0.000 1.038 126 V CB -0.125 32.017 31.823 0.532 0.000 0.651 126 V HN 0.134 nan 8.190 nan 0.000 0.450 127 V N 0.183 120.336 119.914 0.398 0.000 2.244 127 V HA -0.130 3.990 4.120 -0.000 0.000 0.244 127 V C 0.118 176.384 176.094 0.287 0.000 1.042 127 V CA 2.484 65.002 62.300 0.363 0.000 1.006 127 V CB -1.835 30.056 31.823 0.114 0.000 0.641 127 V HN 0.532 nan 8.190 nan 0.000 0.446 128 P HA -0.064 nan 4.420 nan 0.000 0.221 128 P C 1.666 179.039 177.300 0.121 0.000 1.150 128 P CA 1.373 64.540 63.100 0.110 0.000 0.800 128 P CB -0.172 31.585 31.700 0.096 0.000 0.787 129 T N -0.636 114.029 114.554 0.185 0.000 2.770 129 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 129 T C 1.728 176.477 174.700 0.081 0.000 1.039 129 T CA 1.299 63.476 62.100 0.128 0.000 1.142 129 T CB -0.745 68.216 68.868 0.155 0.000 0.868 129 T HN 0.010 nan 8.240 nan 0.000 0.435 130 M N 2.123 121.813 119.600 0.149 0.000 2.149 130 M HA 0.032 4.512 4.480 -0.000 0.000 0.261 130 M C 2.233 178.621 176.300 0.145 0.000 1.064 130 M CA 1.305 56.656 55.300 0.085 0.000 1.102 130 M CB -0.853 31.819 32.600 0.120 0.000 1.369 130 M HN 0.235 nan 8.290 nan 0.000 0.408 131 A N -1.059 121.886 122.820 0.209 0.000 1.930 131 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 131 A C 2.065 179.668 177.584 0.032 0.000 1.175 131 A CA 1.748 53.845 52.037 0.101 0.000 0.627 131 A CB -0.795 18.050 19.000 -0.258 0.000 0.815 131 A HN 0.603 nan 8.150 nan 0.000 0.443 132 Q N 0.104 119.919 119.800 0.024 0.000 2.167 132 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 132 Q C 1.836 177.857 176.000 0.035 0.000 0.970 132 Q CA 1.874 57.690 55.803 0.021 0.000 0.855 132 Q CB -0.861 27.887 28.738 0.016 0.000 0.911 132 Q HN 0.486 nan 8.270 nan 0.000 0.438 133 G N -0.484 108.332 108.800 0.027 0.000 2.421 133 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 133 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 133 G C 1.397 176.339 174.900 0.070 0.000 1.171 133 G CA 0.980 46.086 45.100 0.010 0.000 0.775 133 G HN 0.301 nan 8.290 nan 0.000 0.543 134 V N 0.621 120.599 119.914 0.106 0.000 2.407 134 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 134 V C 2.678 178.909 176.094 0.229 0.000 1.055 134 V CA 1.555 63.972 62.300 0.195 0.000 1.049 134 V CB -0.395 31.586 31.823 0.264 0.000 0.662 134 V HN 0.325 nan 8.190 nan 0.000 0.455 135 L N 0.246 121.559 121.223 0.150 0.000 2.027 135 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 135 L C 2.394 179.315 176.870 0.085 0.000 1.074 135 L CA 1.912 56.814 54.840 0.104 0.000 0.745 135 L CB -0.598 41.494 42.059 0.055 0.000 0.898 135 L HN 0.320 nan 8.230 nan 0.000 0.433 136 E N -1.690 118.561 120.200 0.084 0.000 2.118 136 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 136 E C 1.987 178.659 176.600 0.121 0.000 0.992 136 E CA 1.673 58.117 56.400 0.073 0.000 0.804 136 E CB -0.344 29.392 29.700 0.061 0.000 0.741 136 E HN 0.625 nan 8.360 nan 0.000 0.458 137 Y N 1.500 121.835 120.300 0.058 0.000 2.200 137 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 137 Y C 1.914 177.884 175.900 0.117 0.000 1.137 137 Y CA 1.377 59.545 58.100 0.113 0.000 1.163 137 Y CB 0.113 38.614 38.460 0.068 0.000 0.988 137 Y HN -0.202 nan 8.280 nan 0.000 0.518 138 K N 0.134 120.507 120.400 -0.046 0.000 2.026 138 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 138 K C 1.039 177.554 176.600 -0.141 0.000 1.048 138 K CA 1.844 58.052 56.287 -0.133 0.000 0.929 138 K CB -0.490 32.013 32.500 0.005 0.000 0.713 138 K HN 0.590 nan 8.250 nan 0.000 0.439 139 D N -0.999 119.353 120.400 -0.080 0.000 2.344 139 D HA -0.030 4.610 4.640 -0.000 0.000 0.242 139 D C 0.565 176.786 176.300 -0.131 0.000 1.159 139 D CA 0.506 54.456 54.000 -0.085 0.000 0.859 139 D CB 0.512 41.284 40.800 -0.047 0.000 0.925 139 D HN 0.003 nan 8.370 nan 0.000 0.510 140 T N -1.915 112.520 114.554 -0.199 0.000 3.340 140 T HA 0.066 4.416 4.350 -0.000 0.000 0.272 140 T C 0.616 175.009 174.700 -0.512 0.000 0.965 140 T CA -0.029 61.866 62.100 -0.341 0.000 1.040 140 T CB -0.171 68.490 68.868 -0.344 0.000 1.183 140 T HN 0.103 nan 8.240 nan 0.000 0.478 141 Y N 1.328 121.451 120.300 -0.295 0.000 2.430 141 Y HA 0.480 5.030 4.550 -0.000 0.000 0.248 141 Y C 1.890 177.618 175.900 -0.287 0.000 1.108 141 Y CA 0.138 58.062 58.100 -0.292 0.000 1.264 141 Y CB 0.432 38.685 38.460 -0.345 0.000 1.172 141 Y HN 0.470 nan 8.280 nan 0.000 0.520 142 G N 1.250 109.925 108.800 -0.208 0.000 2.559 142 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.282 142 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.282 142 G C -0.733 174.072 174.900 -0.158 0.000 1.177 142 G CA 0.215 45.224 45.100 -0.150 0.000 0.960 142 G HN 0.362 nan 8.290 nan 0.000 0.540 143 D N 1.191 121.551 120.400 -0.067 0.000 2.937 143 D HA 0.476 5.116 4.640 -0.000 0.000 0.215 143 D C -1.720 174.596 176.300 0.027 0.000 1.274 143 D CA 0.050 54.045 54.000 -0.009 0.000 0.869 143 D CB 1.618 42.400 40.800 -0.030 0.000 1.675 143 D HN 0.749 nan 8.370 nan 0.000 0.538 144 D N 1.320 121.760 120.400 0.067 0.000 2.498 144 D HA 0.313 4.953 4.640 -0.000 0.000 0.247 144 D C -2.173 174.162 176.300 0.057 0.000 1.070 144 D CA -1.711 52.321 54.000 0.054 0.000 0.842 144 D CB 2.232 43.062 40.800 0.051 0.000 1.361 144 D HN -0.026 nan 8.370 nan 0.000 0.484 145 P HA -0.213 nan 4.420 nan 0.000 0.216 145 P C 1.790 179.116 177.300 0.042 0.000 1.154 145 P CA 1.670 64.799 63.100 0.048 0.000 0.865 145 P CB 0.143 31.868 31.700 0.041 0.000 0.789 146 V N -1.783 118.147 119.914 0.026 0.000 2.307 146 V HA -0.225 3.894 4.120 -0.000 0.000 0.245 146 V C 2.409 178.509 176.094 0.010 0.000 1.045 146 V CA 2.365 64.669 62.300 0.007 0.000 1.024 146 V CB -2.148 29.668 31.823 -0.012 0.000 0.651 146 V HN 0.226 nan 8.190 nan 0.000 0.449 147 S N 1.174 116.888 115.700 0.022 0.000 2.368 147 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 147 S C 1.895 176.516 174.600 0.036 0.000 1.029 147 S CA 1.634 59.839 58.200 0.009 0.000 0.988 147 S CB -1.029 62.188 63.200 0.029 0.000 0.838 147 S HN 0.568 nan 8.310 nan 0.000 0.462 148 N N 1.736 120.489 118.700 0.088 0.000 2.149 148 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 148 N C 1.865 177.439 175.510 0.107 0.000 1.019 148 N CA 1.556 54.673 53.050 0.112 0.000 0.857 148 N CB -0.646 37.906 38.487 0.108 0.000 0.997 148 N HN 0.709 nan 8.380 nan 0.000 0.426 149 Q N 0.181 120.029 119.800 0.080 0.000 2.079 149 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 149 Q C 1.048 177.096 176.000 0.080 0.000 0.974 149 Q CA 1.131 56.979 55.803 0.077 0.000 0.840 149 Q CB 0.079 28.839 28.738 0.036 0.000 0.898 149 Q HN 0.323 nan 8.270 nan 0.000 0.430 150 N N 0.146 118.876 118.700 0.049 0.000 2.270 150 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 150 N C 1.623 177.243 175.510 0.184 0.000 1.016 150 N CA 0.920 54.011 53.050 0.069 0.000 0.870 150 N CB -0.069 38.463 38.487 0.076 0.000 0.979 150 N HN 0.305 nan 8.380 nan 0.000 0.431 151 I N 0.515 121.159 120.570 0.122 0.000 2.286 151 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 151 I C 2.453 178.681 176.117 0.185 0.000 1.104 151 I CA 0.863 62.237 61.300 0.124 0.000 1.397 151 I CB -0.150 37.877 38.000 0.046 0.000 1.072 151 I HN 0.051 nan 8.210 nan 0.000 0.417 152 Q N 0.772 120.699 119.800 0.212 0.000 2.030 152 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 152 Q C 2.212 178.345 176.000 0.221 0.000 0.986 152 Q CA 2.123 58.092 55.803 0.276 0.000 0.843 152 Q CB -0.727 28.164 28.738 0.255 0.000 0.904 152 Q HN 0.545 nan 8.270 nan 0.000 0.420 153 Y N -0.145 120.195 120.300 0.067 0.000 2.165 153 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 153 Y C 1.932 177.844 175.900 0.020 0.000 1.155 153 Y CA 2.079 60.169 58.100 -0.016 0.000 1.164 153 Y CB -0.595 37.779 38.460 -0.144 0.000 0.978 153 Y HN 0.316 nan 8.280 nan 0.000 0.513 154 F N 0.084 120.047 119.950 0.021 0.000 2.113 154 F HA -0.202 4.324 4.527 -0.000 0.000 0.297 154 F C 1.902 177.609 175.800 -0.155 0.000 1.103 154 F CA 1.794 59.797 58.000 0.005 0.000 1.248 154 F CB -0.667 38.407 39.000 0.123 0.000 0.999 154 F HN 0.035 nan 8.300 nan 0.000 0.475 155 L N 0.048 121.060 121.223 -0.352 0.000 2.083 155 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 155 L C 2.142 178.697 176.870 -0.526 0.000 1.083 155 L CA 1.429 55.825 54.840 -0.740 0.000 0.752 155 L CB -0.882 40.559 42.059 -1.030 0.000 0.899 155 L HN 0.098 nan 8.230 nan 0.000 0.433 156 D N 0.089 120.373 120.400 -0.192 0.000 2.123 156 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 156 D C 2.370 178.565 176.300 -0.176 0.000 0.992 156 D CA 1.287 55.270 54.000 -0.028 0.000 0.833 156 D CB -0.013 40.786 40.800 -0.001 0.000 0.954 156 D HN 0.241 nan 8.370 nan 0.000 0.455 157 R N -0.816 119.486 120.500 -0.330 0.000 2.073 157 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 157 R C 2.250 178.348 176.300 -0.337 0.000 1.120 157 R CA 0.563 56.473 56.100 -0.318 0.000 0.967 157 R CB -0.464 29.624 30.300 -0.354 0.000 0.862 157 R HN 0.170 nan 8.270 nan 0.000 0.436 158 F N 0.541 120.047 119.950 -0.740 0.000 2.102 158 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 158 F C 1.671 177.228 175.800 -0.406 0.000 1.105 158 F CA 1.463 59.005 58.000 -0.764 0.000 1.239 158 F CB -0.209 37.964 39.000 -1.378 0.000 0.991 158 F HN -0.073 nan 8.300 nan 0.000 0.474 159 Y N 0.208 120.334 120.300 -0.290 0.000 2.293 159 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 159 Y C 2.428 178.107 175.900 -0.368 0.000 1.137 159 Y CA 0.998 58.926 58.100 -0.287 0.000 1.202 159 Y CB -1.042 37.353 38.460 -0.109 0.000 0.990 159 Y HN 0.124 nan 8.280 nan 0.000 0.537 160 L N -1.324 119.795 121.223 -0.173 0.000 2.072 160 L HA -0.203 4.137 4.340 -0.000 0.000 0.205 160 L C 2.699 179.409 176.870 -0.268 0.000 1.079 160 L CA 1.453 56.147 54.840 -0.243 0.000 0.752 160 L CB -0.523 41.453 42.059 -0.138 0.000 0.906 160 L HN 0.193 nan 8.230 nan 0.000 0.436 161 S N -0.226 115.331 115.700 -0.238 0.000 2.359 161 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 161 S C 2.300 176.762 174.600 -0.230 0.000 1.035 161 S CA 1.332 59.416 58.200 -0.193 0.000 1.018 161 S CB -0.253 62.842 63.200 -0.175 0.000 0.876 161 S HN 0.286 nan 8.310 nan 0.000 0.448 162 R N 0.669 120.970 120.500 -0.332 0.000 2.083 162 R HA -0.040 4.300 4.340 -0.000 0.000 0.237 162 R C 2.310 178.461 176.300 -0.248 0.000 1.137 162 R CA 1.914 57.860 56.100 -0.257 0.000 0.951 162 R CB -0.937 29.201 30.300 -0.271 0.000 0.851 162 R HN 0.599 nan 8.270 nan 0.000 0.434 163 I N 0.923 121.256 120.570 -0.394 0.000 2.264 163 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 163 I C 2.531 178.303 176.117 -0.574 0.000 1.111 163 I CA 1.709 62.666 61.300 -0.570 0.000 1.382 163 I CB -0.297 37.120 38.000 -0.971 0.000 1.060 163 I HN 0.287 nan 8.210 nan 0.000 0.418 164 S N 0.942 116.334 115.700 -0.513 0.000 2.387 164 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 164 S C 2.002 176.584 174.600 -0.029 0.000 1.026 164 S CA 0.762 58.831 58.200 -0.219 0.000 0.972 164 S CB -0.605 62.605 63.200 0.016 0.000 0.814 164 S HN 0.396 nan 8.310 nan 0.000 0.477 165 I N 1.592 122.118 120.570 -0.073 0.000 2.202 165 I HA -0.072 4.098 4.170 -0.000 0.000 0.242 165 I C 2.945 179.032 176.117 -0.050 0.000 1.091 165 I CA 1.399 62.668 61.300 -0.051 0.000 1.368 165 I CB -0.312 37.633 38.000 -0.092 0.000 1.058 165 I HN 0.288 nan 8.210 nan 0.000 0.410 166 R N 1.236 121.696 120.500 -0.068 0.000 2.105 166 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 166 R C 2.129 178.436 176.300 0.012 0.000 1.135 166 R CA 1.828 57.907 56.100 -0.034 0.000 0.967 166 R CB -0.571 29.715 30.300 -0.022 0.000 0.861 166 R HN 0.248 nan 8.270 nan 0.000 0.442 167 M N -0.092 119.523 119.600 0.025 0.000 2.067 167 M HA -0.054 4.426 4.480 -0.000 0.000 0.260 167 M C 1.742 178.085 176.300 0.071 0.000 1.069 167 M CA 1.731 57.070 55.300 0.064 0.000 1.117 167 M CB -0.313 32.378 32.600 0.151 0.000 1.334 167 M HN 0.260 nan 8.290 nan 0.000 0.407 168 L N -0.438 120.876 121.223 0.153 0.000 2.012 168 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 168 L C 2.482 179.456 176.870 0.174 0.000 1.073 168 L CA 1.635 56.614 54.840 0.232 0.000 0.748 168 L CB -0.944 41.258 42.059 0.237 0.000 0.891 168 L HN 0.397 nan 8.230 nan 0.000 0.431 169 I N -0.184 120.430 120.570 0.074 0.000 2.226 169 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 169 I C 2.262 178.425 176.117 0.076 0.000 1.100 169 I CA 1.129 62.448 61.300 0.031 0.000 1.374 169 I CB -0.444 37.514 38.000 -0.070 0.000 1.057 169 I HN 0.339 nan 8.210 nan 0.000 0.413 170 N N 0.469 119.200 118.700 0.052 0.000 2.120 170 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 170 N C 1.885 177.430 175.510 0.057 0.000 1.024 170 N CA 1.121 54.196 53.050 0.041 0.000 0.852 170 N CB -0.277 38.221 38.487 0.019 0.000 1.003 170 N HN 0.333 nan 8.380 nan 0.000 0.424 171 Q N 0.041 119.887 119.800 0.076 0.000 2.050 171 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 171 Q C 2.014 178.126 176.000 0.186 0.000 0.980 171 Q CA 1.180 57.044 55.803 0.101 0.000 0.840 171 Q CB -0.785 28.038 28.738 0.141 0.000 0.898 171 Q HN 0.607 nan 8.270 nan 0.000 0.424 172 H N 0.441 119.642 119.070 0.218 0.000 2.353 172 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 172 H C 1.882 177.394 175.328 0.306 0.000 1.090 172 H CA 2.194 58.474 56.048 0.387 0.000 1.327 172 H CB 0.298 30.294 29.762 0.390 0.000 1.383 172 H HN 0.404 nan 8.280 nan 0.000 0.508 173 T N -1.252 113.486 114.554 0.306 0.000 2.904 173 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 173 T C 2.457 177.196 174.700 0.066 0.000 1.059 173 T CA 0.844 63.062 62.100 0.195 0.000 1.137 173 T CB -0.559 68.376 68.868 0.113 0.000 0.879 173 T HN 0.203 nan 8.240 nan 0.000 0.467 174 L N -0.102 121.131 121.223 0.015 0.000 2.156 174 L HA 0.205 4.545 4.340 -0.000 0.000 0.208 174 L C 2.579 179.374 176.870 -0.125 0.000 1.095 174 L CA 0.929 55.743 54.840 -0.043 0.000 0.770 174 L CB -0.360 41.677 42.059 -0.037 0.000 0.914 174 L HN 0.255 nan 8.230 nan 0.000 0.439 175 I N -1.554 118.867 120.570 -0.249 0.000 2.333 175 I HA -0.186 3.984 4.170 -0.000 0.000 0.246 175 I C 1.140 176.887 176.117 -0.615 0.000 1.106 175 I CA 1.189 62.159 61.300 -0.551 0.000 1.411 175 I CB 0.075 37.520 38.000 -0.925 0.000 1.082 175 I HN 0.092 nan 8.210 nan 0.000 0.420 176 F N -0.002 119.900 119.950 -0.079 0.000 2.639 176 F HA 0.287 4.814 4.527 -0.000 0.000 0.302 176 F C 0.334 176.121 175.800 -0.022 0.000 1.097 176 F CA -0.598 57.348 58.000 -0.090 0.000 1.294 176 F CB -0.125 38.734 39.000 -0.234 0.000 1.027 176 F HN 0.002 nan 8.300 nan 0.000 0.550 186 K N -0.356 120.088 120.400 0.073 0.000 2.417 186 K HA 0.121 4.441 4.320 -0.000 0.000 0.196 186 K C 0.155 176.841 176.600 0.143 0.000 1.023 186 K CA -0.009 56.333 56.287 0.092 0.000 1.122 186 K CB 0.072 32.617 32.500 0.076 0.000 0.850 186 K HN 0.519 nan 8.250 nan 0.000 0.521 187 H N 0.240 119.281 119.070 -0.049 0.000 2.707 187 H HA 0.069 4.625 4.556 -0.000 0.000 0.359 187 H C -0.179 175.113 175.328 -0.061 0.000 1.113 187 H CA -0.262 55.752 56.048 -0.057 0.000 1.422 187 H CB 0.914 30.637 29.762 -0.066 0.000 1.443 187 H HN -0.096 nan 8.280 nan 0.000 0.591 188 I N 3.076 123.663 120.570 0.029 0.000 2.317 188 I HA 0.105 4.275 4.170 -0.000 0.000 0.286 188 I C 1.081 177.195 176.117 -0.005 0.000 1.119 188 I CA 0.620 61.920 61.300 0.000 0.000 1.228 188 I CB 0.372 38.373 38.000 0.002 0.000 1.476 188 I HN 1.015 nan 8.210 nan 0.000 0.514 189 G N 4.301 113.094 108.800 -0.013 0.000 2.536 189 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.277 189 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.277 189 G C 0.865 175.770 174.900 0.008 0.000 1.155 189 G CA 0.380 45.465 45.100 -0.023 0.000 0.960 189 G HN 0.656 nan 8.290 nan 0.000 0.544 190 S N 0.047 115.723 115.700 -0.040 0.000 2.556 190 S HA 0.536 5.006 4.470 -0.000 0.000 0.216 190 S C 0.873 175.421 174.600 -0.087 0.000 0.970 190 S CA 0.520 58.706 58.200 -0.023 0.000 0.912 190 S CB 0.119 63.265 63.200 -0.089 0.000 0.790 190 S HN 0.680 nan 8.310 nan 0.000 0.504 191 I N 2.766 123.244 120.570 -0.152 0.000 2.315 191 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 191 I C -0.490 175.408 176.117 -0.365 0.000 1.006 191 I CA -0.556 60.590 61.300 -0.257 0.000 1.265 191 I CB 1.047 38.915 38.000 -0.219 0.000 1.387 191 I HN 0.015 nan 8.210 nan 0.000 0.475 192 D N 9.604 129.687 120.400 -0.528 0.000 2.347 192 D HA 0.203 4.843 4.640 -0.000 0.000 0.235 192 D C -1.514 174.632 176.300 -0.256 0.000 1.149 192 D CA -2.358 51.281 54.000 -0.601 0.000 0.850 192 D CB 1.630 42.032 40.800 -0.663 0.000 1.061 192 D HN 0.220 nan 8.370 nan 0.000 0.487 193 P HA -0.072 nan 4.420 nan 0.000 0.220 193 P C 0.090 177.366 177.300 -0.040 0.000 1.148 193 P CA 0.652 63.706 63.100 -0.076 0.000 0.803 193 P CB 0.502 32.176 31.700 -0.043 0.000 0.782 194 N N -0.479 118.188 118.700 -0.055 0.000 2.696 194 N HA 0.080 4.820 4.740 -0.000 0.000 0.308 194 N C -0.738 174.675 175.510 -0.162 0.000 1.915 194 N CA -0.327 52.714 53.050 -0.015 0.000 0.906 194 N CB 0.026 38.556 38.487 0.071 0.000 1.284 194 N HN 0.031 nan 8.380 nan 0.000 0.488 195 C N 1.449 120.658 119.300 -0.150 0.000 2.624 195 C HA 0.201 4.661 4.460 -0.000 0.000 0.397 195 C C 1.300 176.114 174.990 -0.293 0.000 1.331 195 C CA -0.183 58.731 59.018 -0.173 0.000 1.716 195 C CB -1.137 26.564 27.740 -0.065 0.000 2.452 195 C HN 0.481 nan 8.230 nan 0.000 0.586 196 S N 5.069 120.535 115.700 -0.390 0.000 2.423 196 S HA 0.159 4.629 4.470 -0.000 0.000 0.302 196 S C 1.061 175.603 174.600 -0.098 0.000 1.143 196 S CA -0.537 57.433 58.200 -0.383 0.000 1.080 196 S CB 0.548 63.568 63.200 -0.300 0.000 1.081 196 S HN 0.777 nan 8.310 nan 0.000 0.522 197 V N 5.575 125.469 119.914 -0.033 0.000 2.252 197 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 197 V C 2.634 178.752 176.094 0.040 0.000 1.056 197 V CA 2.501 64.807 62.300 0.010 0.000 1.022 197 V CB -1.096 30.733 31.823 0.010 0.000 0.641 197 V HN 0.870 nan 8.190 nan 0.000 0.445 198 S N -0.452 115.276 115.700 0.047 0.000 2.383 198 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 198 S C 1.708 176.347 174.600 0.065 0.000 1.030 198 S CA 1.645 59.880 58.200 0.058 0.000 1.002 198 S CB -0.468 62.765 63.200 0.054 0.000 0.829 198 S HN 0.646 nan 8.310 nan 0.000 0.467 199 D N 0.975 121.404 120.400 0.049 0.000 2.117 199 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 199 D C 2.016 178.374 176.300 0.097 0.000 0.987 199 D CA 0.837 54.870 54.000 0.056 0.000 0.829 199 D CB -0.553 40.262 40.800 0.026 0.000 0.961 199 D HN 0.225 nan 8.370 nan 0.000 0.460 200 V N 0.510 120.489 119.914 0.108 0.000 2.343 200 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 200 V C 2.627 178.853 176.094 0.221 0.000 1.051 200 V CA 0.990 63.398 62.300 0.180 0.000 1.036 200 V CB -0.556 31.367 31.823 0.168 0.000 0.654 200 V HN 0.066 nan 8.190 nan 0.000 0.451 201 V N -0.153 119.874 119.914 0.190 0.000 2.287 201 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 201 V C 2.477 178.737 176.094 0.277 0.000 1.053 201 V CA 2.200 64.667 62.300 0.277 0.000 1.027 201 V CB -0.707 31.240 31.823 0.207 0.000 0.646 201 V HN 0.538 nan 8.190 nan 0.000 0.447 202 K N -0.341 120.155 120.400 0.160 0.000 2.057 202 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 202 K C 1.928 178.620 176.600 0.154 0.000 1.049 202 K CA 1.730 58.087 56.287 0.116 0.000 0.931 202 K CB -0.301 32.242 32.500 0.071 0.000 0.714 202 K HN 0.454 nan 8.250 nan 0.000 0.440 203 D N 0.623 121.130 120.400 0.179 0.000 2.097 203 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 203 D C 1.874 178.337 176.300 0.272 0.000 0.989 203 D CA 1.391 55.520 54.000 0.216 0.000 0.827 203 D CB -0.300 40.650 40.800 0.249 0.000 0.966 203 D HN 0.187 nan 8.370 nan 0.000 0.456 204 A N 0.221 123.191 122.820 0.249 0.000 1.883 204 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 204 A C 2.236 179.862 177.584 0.070 0.000 1.186 204 A CA 1.561 53.631 52.037 0.055 0.000 0.624 204 A CB -1.185 17.882 19.000 0.112 0.000 0.822 204 A HN 0.368 nan 8.150 nan 0.000 0.444 205 Y N 1.222 121.301 120.300 -0.369 0.000 2.097 205 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 205 Y C 1.951 177.641 175.900 -0.350 0.000 1.152 205 Y CA 2.216 59.765 58.100 -0.918 0.000 1.136 205 Y CB -0.286 37.555 38.460 -1.031 0.000 0.975 205 Y HN 0.355 nan 8.280 nan 0.000 0.498 206 D N -0.202 120.118 120.400 -0.134 0.000 2.123 206 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 206 D C 2.149 178.372 176.300 -0.128 0.000 0.992 206 D CA 1.577 55.501 54.000 -0.126 0.000 0.833 206 D CB -0.221 40.599 40.800 0.033 0.000 0.954 206 D HN 0.360 nan 8.370 nan 0.000 0.455 207 M N 0.454 120.045 119.600 -0.014 0.000 2.132 207 M HA -0.013 4.467 4.480 -0.000 0.000 0.263 207 M C 2.304 178.705 176.300 0.167 0.000 1.065 207 M CA 0.766 56.108 55.300 0.071 0.000 1.122 207 M CB -1.179 31.451 32.600 0.050 0.000 1.365 207 M HN -0.033 nan 8.290 nan 0.000 0.411 208 A N -0.028 122.893 122.820 0.168 0.000 1.898 208 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 208 A C 2.327 179.817 177.584 -0.158 0.000 1.181 208 A CA 1.856 53.907 52.037 0.023 0.000 0.620 208 A CB -0.670 18.285 19.000 -0.075 0.000 0.819 208 A HN 0.482 nan 8.150 nan 0.000 0.442 209 K N -0.692 119.466 120.400 -0.403 0.000 2.044 209 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 209 K C 1.913 178.408 176.600 -0.176 0.000 1.049 209 K CA 1.783 57.817 56.287 -0.421 0.000 0.927 209 K CB -0.343 31.712 32.500 -0.742 0.000 0.713 209 K HN 0.326 nan 8.250 nan 0.000 0.443 210 L N 1.604 122.752 121.223 -0.125 0.000 2.042 210 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 210 L C 2.099 178.966 176.870 -0.006 0.000 1.076 210 L CA 1.533 56.346 54.840 -0.045 0.000 0.749 210 L CB -0.361 41.684 42.059 -0.024 0.000 0.893 210 L HN 0.232 nan 8.230 nan 0.000 0.432 211 L N -2.003 119.227 121.223 0.011 0.000 2.109 211 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 211 L C 2.757 179.652 176.870 0.042 0.000 1.086 211 L CA 1.149 56.002 54.840 0.021 0.000 0.760 211 L CB -0.733 41.337 42.059 0.020 0.000 0.910 211 L HN 0.471 nan 8.230 nan 0.000 0.437 212 C N 0.410 119.742 119.300 0.054 0.000 2.462 212 C HA -0.189 4.271 4.460 -0.000 0.000 0.278 212 C C 2.314 177.406 174.990 0.169 0.000 1.253 212 C CA 1.309 60.429 59.018 0.170 0.000 1.713 212 C CB -0.551 27.259 27.740 0.117 0.000 2.049 212 C HN 0.530 nan 8.230 nan 0.000 0.477 213 D N -0.504 119.939 120.400 0.071 0.000 2.378 213 D HA -0.055 4.585 4.640 -0.000 0.000 0.222 213 D C 2.038 178.367 176.300 0.049 0.000 0.980 213 D CA 0.845 54.878 54.000 0.054 0.000 0.907 213 D CB 0.144 40.950 40.800 0.010 0.000 0.899 213 D HN 0.492 nan 8.370 nan 0.000 0.527 214 K N -1.139 119.292 120.400 0.053 0.000 2.367 214 K HA 0.007 4.327 4.320 -0.000 0.000 0.195 214 K C 0.840 177.468 176.600 0.048 0.000 1.060 214 K CA 0.127 56.438 56.287 0.040 0.000 1.022 214 K CB 0.265 32.785 32.500 0.034 0.000 0.894 214 K HN 0.253 nan 8.250 nan 0.000 0.540 215 Y N -0.589 119.628 120.300 -0.138 0.000 2.458 215 Y HA 0.084 4.634 4.550 -0.000 0.000 0.254 215 Y C 0.660 176.250 175.900 -0.517 0.000 1.120 215 Y CA 0.379 58.285 58.100 -0.322 0.000 1.282 215 Y CB 0.516 38.728 38.460 -0.414 0.000 1.109 215 Y HN -0.086 nan 8.280 nan 0.000 0.526 216 Y N -2.346 117.939 120.300 -0.025 0.000 2.435 216 Y HA 0.176 4.726 4.550 -0.000 0.000 0.270 216 Y C 0.797 176.666 175.900 -0.053 0.000 1.093 216 Y CA -0.080 57.974 58.100 -0.076 0.000 1.226 216 Y CB 0.362 38.807 38.460 -0.026 0.000 1.289 216 Y HN -0.144 nan 8.280 nan 0.000 0.529 217 M N -1.004 118.659 119.600 0.105 0.000 2.939 217 M HA -0.172 4.308 4.480 -0.000 0.000 0.202 217 M C -0.230 176.106 176.300 0.059 0.000 0.592 217 M CA 1.136 56.470 55.300 0.057 0.000 0.749 217 M CB -2.681 29.934 32.600 0.025 0.000 2.692 217 M HN 0.244 nan 8.290 nan 0.000 0.382 218 A N 0.274 123.147 122.820 0.089 0.000 2.574 218 A HA 0.892 5.212 4.320 -0.000 0.000 0.297 218 A C 0.032 177.638 177.584 0.037 0.000 1.062 218 A CA 0.239 52.301 52.037 0.042 0.000 0.686 218 A CB 1.867 20.876 19.000 0.015 0.000 1.285 218 A HN 0.972 nan 8.150 nan 0.000 0.403 219 S N 1.144 116.845 115.700 0.002 0.000 2.533 219 S HA 0.824 5.294 4.470 -0.000 0.000 0.271 219 S C -3.383 171.211 174.600 -0.011 0.000 1.143 219 S CA -1.195 56.998 58.200 -0.012 0.000 0.891 219 S CB 1.573 64.756 63.200 -0.028 0.000 1.105 219 S HN 0.424 nan 8.310 nan 0.000 0.468 220 P HA 0.355 nan 4.420 nan 0.000 0.271 220 P C -0.628 176.747 177.300 0.123 0.000 1.218 220 P CA -0.087 63.023 63.100 0.016 0.000 0.780 220 P CB 0.339 32.046 31.700 0.011 0.000 0.901 221 D N 0.549 120.995 120.400 0.077 0.000 2.377 221 D HA 0.271 4.910 4.640 -0.000 0.000 0.245 221 D C -0.251 176.037 176.300 -0.020 0.000 1.196 221 D CA 0.098 54.143 54.000 0.074 0.000 0.962 221 D CB 0.475 41.276 40.800 0.002 0.000 1.127 221 D HN 0.128 nan 8.370 nan 0.000 0.471 222 L N 0.272 121.328 121.223 -0.278 0.000 2.329 222 L HA 0.358 4.698 4.340 -0.000 0.000 0.279 222 L C -0.712 176.015 176.870 -0.239 0.000 1.014 222 L CA -0.252 54.315 54.840 -0.456 0.000 0.814 222 L CB 1.485 42.804 42.059 -1.233 0.000 1.257 222 L HN 0.230 nan 8.230 nan 0.000 0.424 223 E N 5.587 125.709 120.200 -0.131 0.000 2.210 223 E HA 0.544 4.894 4.350 -0.000 0.000 0.266 223 E C -1.276 175.294 176.600 -0.051 0.000 0.883 223 E CA -0.469 55.883 56.400 -0.079 0.000 0.761 223 E CB 2.304 31.978 29.700 -0.042 0.000 1.156 223 E HN 0.523 nan 8.360 nan 0.000 0.412 224 I N 2.329 122.873 120.570 -0.044 0.000 2.465 224 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 224 I C -0.341 175.772 176.117 -0.008 0.000 1.014 224 I CA -0.683 60.607 61.300 -0.016 0.000 1.093 224 I CB 1.754 39.748 38.000 -0.011 0.000 1.267 224 I HN 0.333 nan 8.210 nan 0.000 0.431 225 Q N 4.827 124.627 119.800 0.001 0.000 2.394 225 Q HA 0.525 4.865 4.340 -0.000 0.000 0.273 225 Q C -1.300 174.706 176.000 0.009 0.000 1.089 225 Q CA -0.870 54.935 55.803 0.005 0.000 0.812 225 Q CB 3.287 32.028 28.738 0.006 0.000 1.353 225 Q HN 0.512 nan 8.270 nan 0.000 0.438 226 E N 1.112 121.319 120.200 0.012 0.000 2.222 226 E HA 0.482 4.832 4.350 -0.000 0.000 0.267 226 E C -1.291 175.317 176.600 0.014 0.000 0.884 226 E CA -0.709 55.700 56.400 0.015 0.000 0.764 226 E CB 2.540 32.252 29.700 0.020 0.000 1.169 226 E HN 0.186 nan 8.360 nan 0.000 0.413 227 V N 3.336 123.259 119.914 0.015 0.000 2.340 227 V HA 0.161 4.281 4.120 -0.000 0.000 0.277 227 V C -0.407 175.696 176.094 0.015 0.000 1.017 227 V CA -0.882 61.427 62.300 0.015 0.000 0.820 227 V CB 1.116 32.949 31.823 0.017 0.000 1.028 227 V HN 0.514 nan 8.190 nan 0.000 0.436 228 N N 3.555 122.262 118.700 0.011 0.000 2.500 228 N HA 0.382 5.122 4.740 -0.000 0.000 0.236 228 N C 0.810 176.324 175.510 0.007 0.000 1.022 228 N CA 0.172 53.228 53.050 0.009 0.000 0.935 228 N CB 1.954 40.442 38.487 0.002 0.000 1.147 228 N HN 0.662 nan 8.380 nan 0.000 0.512 229 A N 2.316 125.142 122.820 0.011 0.000 2.067 229 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 229 A C 1.915 179.504 177.584 0.007 0.000 1.156 229 A CA 1.616 53.660 52.037 0.010 0.000 0.683 229 A CB -0.560 18.449 19.000 0.014 0.000 0.808 229 A HN 0.707 nan 8.150 nan 0.000 0.455 230 T N -2.874 111.684 114.554 0.006 0.000 2.904 230 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 230 T C 0.638 175.337 174.700 -0.002 0.000 1.059 230 T CA 1.157 63.259 62.100 0.003 0.000 1.137 230 T CB -0.136 68.735 68.868 0.005 0.000 0.879 230 T HN 0.294 nan 8.240 nan 0.000 0.467 231 N N 0.010 118.706 118.700 -0.005 0.000 2.699 231 N HA 0.499 5.239 4.740 -0.000 0.000 0.271 231 N C 0.589 176.092 175.510 -0.011 0.000 1.216 231 N CA 0.268 53.311 53.050 -0.011 0.000 0.844 231 N CB 1.389 39.865 38.487 -0.019 0.000 1.462 231 N HN 0.177 nan 8.380 nan 0.000 0.555 232 A N 1.864 124.680 122.820 -0.007 0.000 2.032 232 A HA -0.113 4.207 4.320 -0.000 0.000 0.221 232 A C 1.500 179.079 177.584 -0.008 0.000 1.165 232 A CA 2.063 54.097 52.037 -0.005 0.000 0.645 232 A CB -0.137 18.861 19.000 -0.002 0.000 0.807 232 A HN 0.540 nan 8.150 nan 0.000 0.453 233 T N -0.538 114.008 114.554 -0.013 0.000 3.215 233 T HA 0.206 4.556 4.350 -0.000 0.000 0.271 233 T C -0.197 174.486 174.700 -0.028 0.000 1.012 233 T CA -0.238 61.852 62.100 -0.016 0.000 0.899 233 T CB -0.373 68.487 68.868 -0.013 0.000 1.089 233 T HN 0.326 nan 8.240 nan 0.000 0.552 234 Q N 3.245 123.023 119.800 -0.036 0.000 2.322 234 Q HA 0.403 4.743 4.340 -0.000 0.000 0.265 234 Q C -2.643 173.318 176.000 -0.066 0.000 0.985 234 Q CA -2.630 53.134 55.803 -0.066 0.000 0.849 234 Q CB 1.866 30.557 28.738 -0.080 0.000 1.274 234 Q HN 0.269 nan 8.270 nan 0.000 0.449 235 P HA 0.029 nan 4.420 nan 0.000 0.265 235 P C -0.093 177.190 177.300 -0.029 0.000 1.187 235 P CA 0.264 63.344 63.100 -0.032 0.000 0.766 235 P CB 0.644 32.339 31.700 -0.008 0.000 0.820 236 I N 3.992 124.614 120.570 0.086 0.000 2.436 236 I HA 0.101 4.270 4.170 -0.000 0.000 0.289 236 I C 1.208 177.507 176.117 0.304 0.000 1.083 236 I CA 0.301 61.670 61.300 0.115 0.000 1.372 236 I CB -0.258 37.785 38.000 0.071 0.000 1.408 236 I HN 0.343 nan 8.210 nan 0.000 0.516 237 H N 7.092 126.163 119.070 0.001 0.000 2.771 237 H HA 0.808 5.364 4.556 -0.000 0.000 0.367 237 H C -0.428 174.899 175.328 -0.003 0.000 1.172 237 H CA -1.161 54.888 56.048 0.000 0.000 1.186 237 H CB 2.459 32.221 29.762 0.001 0.000 1.790 237 H HN 0.522 nan 8.280 nan 0.000 0.556 238 M N -0.772 118.888 119.600 0.099 0.000 2.682 238 M HA 0.418 4.898 4.480 -0.000 0.000 0.272 238 M C -1.912 174.409 176.300 0.035 0.000 1.232 238 M CA -1.093 54.239 55.300 0.055 0.000 0.849 238 M CB 1.841 34.455 32.600 0.023 0.000 1.695 238 M HN 0.169 nan 8.290 nan 0.000 0.481 239 V N 2.367 122.300 119.914 0.031 0.000 2.389 239 V HA 0.480 4.600 4.120 -0.000 0.000 0.264 239 V C -1.176 174.950 176.094 0.053 0.000 1.049 239 V CA 0.153 62.451 62.300 -0.003 0.000 0.932 239 V CB -0.128 31.677 31.823 -0.031 0.000 1.011 239 V HN 0.727 nan 8.190 nan 0.000 0.475 240 Y N 2.822 123.014 120.300 -0.181 0.000 2.689 240 Y HA 0.521 5.071 4.550 -0.000 0.000 0.333 240 Y C -0.490 175.283 175.900 -0.212 0.000 1.208 240 Y CA -0.970 57.010 58.100 -0.201 0.000 1.055 240 Y CB 2.023 40.426 38.460 -0.096 0.000 1.304 240 Y HN 0.233 nan 8.280 nan 0.000 0.455 241 V N 5.394 124.950 119.914 -0.598 0.000 2.339 241 V HA 0.187 4.307 4.120 -0.000 0.000 0.261 241 V C -2.038 174.024 176.094 -0.054 0.000 1.058 241 V CA -1.190 60.860 62.300 -0.417 0.000 0.897 241 V CB 0.800 32.160 31.823 -0.771 0.000 1.052 241 V HN 0.666 nan 8.190 nan 0.000 0.480 242 P HA -0.150 nan 4.420 nan 0.000 0.216 242 P C 1.891 179.319 177.300 0.213 0.000 1.150 242 P CA 1.628 64.825 63.100 0.162 0.000 0.837 242 P CB 0.166 31.936 31.700 0.118 0.000 0.786 243 S N -1.696 114.094 115.700 0.150 0.000 2.399 243 S HA -0.233 4.237 4.470 -0.000 0.000 0.231 243 S C 1.895 176.664 174.600 0.281 0.000 1.022 243 S CA 1.064 59.372 58.200 0.181 0.000 0.983 243 S CB -1.765 61.503 63.200 0.113 0.000 0.803 243 S HN 0.309 nan 8.310 nan 0.000 0.480 244 H N 0.392 119.520 119.070 0.098 0.000 2.321 244 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 244 H C 2.246 177.693 175.328 0.199 0.000 1.087 244 H CA 1.350 57.424 56.048 0.044 0.000 1.319 244 H CB -0.188 29.735 29.762 0.267 0.000 1.379 244 H HN 0.297 nan 8.280 nan 0.000 0.501 245 L N 0.681 122.212 121.223 0.513 0.000 2.046 245 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 245 L C 2.307 179.336 176.870 0.264 0.000 1.077 245 L CA 1.501 56.551 54.840 0.349 0.000 0.747 245 L CB -0.937 41.287 42.059 0.275 0.000 0.896 245 L HN 0.226 nan 8.230 nan 0.000 0.432 246 Y N -0.610 119.793 120.300 0.172 0.000 2.165 246 Y HA -0.351 4.199 4.550 -0.000 0.000 0.286 246 Y C 2.803 178.806 175.900 0.171 0.000 1.155 246 Y CA 2.204 60.391 58.100 0.144 0.000 1.164 246 Y CB -0.406 38.101 38.460 0.077 0.000 0.978 246 Y HN 0.531 nan 8.280 nan 0.000 0.513 247 H N -0.427 118.744 119.070 0.168 0.000 2.290 247 H HA -0.230 4.326 4.556 -0.000 0.000 0.298 247 H C 2.123 177.469 175.328 0.029 0.000 1.087 247 H CA 2.661 58.741 56.048 0.053 0.000 1.291 247 H CB -0.197 29.420 29.762 -0.242 0.000 1.369 247 H HN 0.361 nan 8.280 nan 0.000 0.492 248 M N -0.265 119.476 119.600 0.235 0.000 2.086 248 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 248 M C 2.397 178.725 176.300 0.047 0.000 1.067 248 M CA 1.481 56.891 55.300 0.182 0.000 1.116 248 M CB -0.207 32.498 32.600 0.174 0.000 1.348 248 M HN 0.304 nan 8.290 nan 0.000 0.407 249 L N -1.061 120.168 121.223 0.011 0.000 2.093 249 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 249 L C 2.502 179.381 176.870 0.016 0.000 1.085 249 L CA 0.910 55.710 54.840 -0.067 0.000 0.755 249 L CB -0.606 41.458 42.059 0.008 0.000 0.904 249 L HN 0.177 nan 8.230 nan 0.000 0.435 250 F N 1.536 121.351 119.950 -0.226 0.000 2.095 250 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 250 F C 2.542 178.273 175.800 -0.115 0.000 1.104 250 F CA 2.106 59.960 58.000 -0.244 0.000 1.232 250 F CB -0.259 38.402 39.000 -0.565 0.000 0.987 250 F HN 0.093 nan 8.300 nan 0.000 0.475 251 E N 0.540 120.617 120.200 -0.205 0.000 2.077 251 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 251 E C 2.155 178.646 176.600 -0.181 0.000 0.989 251 E CA 1.995 58.249 56.400 -0.244 0.000 0.800 251 E CB -0.678 28.961 29.700 -0.102 0.000 0.746 251 E HN 0.546 nan 8.360 nan 0.000 0.452 252 L N -0.620 120.518 121.223 -0.141 0.000 2.056 252 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 252 L C 2.294 179.067 176.870 -0.161 0.000 1.078 252 L CA 0.850 55.588 54.840 -0.170 0.000 0.749 252 L CB -0.476 41.448 42.059 -0.225 0.000 0.901 252 L HN 0.136 nan 8.230 nan 0.000 0.433 253 F N 0.826 120.709 119.950 -0.111 0.000 2.126 253 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 253 F C 2.543 178.256 175.800 -0.145 0.000 1.096 253 F CA 1.378 59.325 58.000 -0.088 0.000 1.255 253 F CB -0.504 38.473 39.000 -0.039 0.000 0.997 253 F HN -0.061 nan 8.300 nan 0.000 0.479 254 K N -0.125 120.233 120.400 -0.070 0.000 2.032 254 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 254 K C 1.844 178.400 176.600 -0.073 0.000 1.048 254 K CA 1.565 57.761 56.287 -0.152 0.000 0.927 254 K CB -0.362 31.927 32.500 -0.352 0.000 0.712 254 K HN 0.189 nan 8.250 nan 0.000 0.441 255 N N 0.987 119.633 118.700 -0.089 0.000 2.069 255 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 255 N C 1.717 177.199 175.510 -0.046 0.000 1.031 255 N CA 1.555 54.565 53.050 -0.068 0.000 0.852 255 N CB -0.434 37.999 38.487 -0.091 0.000 1.018 255 N HN 0.207 nan 8.380 nan 0.000 0.423 256 A N 0.724 123.523 122.820 -0.035 0.000 1.969 256 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 256 A C 2.260 179.842 177.584 -0.003 0.000 1.169 256 A CA 0.981 53.005 52.037 -0.022 0.000 0.635 256 A CB -0.344 18.652 19.000 -0.007 0.000 0.810 256 A HN 0.187 nan 8.150 nan 0.000 0.445 257 M N -1.461 118.152 119.600 0.021 0.000 2.160 257 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 257 M C 2.391 178.655 176.300 -0.060 0.000 1.073 257 M CA 1.552 56.850 55.300 -0.004 0.000 1.142 257 M CB -0.299 32.311 32.600 0.017 0.000 1.358 257 M HN 0.492 nan 8.290 nan 0.000 0.422 258 R N 0.919 121.412 120.500 -0.011 0.000 2.080 258 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 258 R C 2.137 178.376 176.300 -0.102 0.000 1.137 258 R CA 1.992 58.080 56.100 -0.020 0.000 0.943 258 R CB -0.372 29.983 30.300 0.092 0.000 0.846 258 R HN 0.343 nan 8.270 nan 0.000 0.431 259 A N 0.124 122.908 122.820 -0.060 0.000 1.883 259 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 259 A C 2.244 179.797 177.584 -0.051 0.000 1.186 259 A CA 2.155 54.159 52.037 -0.056 0.000 0.624 259 A CB -1.015 17.954 19.000 -0.052 0.000 0.822 259 A HN 0.525 nan 8.150 nan 0.000 0.444 260 T N -0.372 114.144 114.554 -0.063 0.000 2.746 260 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 260 T C 1.883 176.552 174.700 -0.052 0.000 1.039 260 T CA 1.617 63.686 62.100 -0.053 0.000 1.142 260 T CB -0.438 68.351 68.868 -0.132 0.000 0.866 260 T HN 0.162 nan 8.240 nan 0.000 0.444 261 V N 1.463 121.261 119.914 -0.192 0.000 2.358 261 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 261 V C 2.399 178.360 176.094 -0.222 0.000 1.047 261 V CA 1.604 63.729 62.300 -0.291 0.000 1.035 261 V CB -0.534 30.888 31.823 -0.670 0.000 0.658 261 V HN 0.531 nan 8.190 nan 0.000 0.452 262 E N 0.501 120.566 120.200 -0.225 0.000 2.347 262 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 262 E C 2.023 178.586 176.600 -0.063 0.000 1.008 262 E CA 1.188 57.510 56.400 -0.129 0.000 0.852 262 E CB -0.042 29.606 29.700 -0.087 0.000 0.783 262 E HN 0.740 nan 8.360 nan 0.000 0.505 263 S N -0.754 114.927 115.700 -0.033 0.000 2.540 263 S HA 0.088 4.558 4.470 -0.000 0.000 0.218 263 S C 0.149 174.612 174.600 -0.228 0.000 0.977 263 S CA -0.326 57.818 58.200 -0.095 0.000 0.918 263 S CB 0.090 63.231 63.200 -0.099 0.000 0.806 263 S HN 0.106 nan 8.310 nan 0.000 0.496 264 H N 0.536 119.553 119.070 -0.089 0.000 2.731 264 H HA 0.533 5.089 4.556 -0.000 0.000 0.368 264 H C 0.341 175.631 175.328 -0.062 0.000 1.168 264 H CA -0.697 55.307 56.048 -0.073 0.000 1.181 264 H CB 1.556 31.270 29.762 -0.080 0.000 1.743 264 H HN 0.093 nan 8.280 nan 0.000 0.547 265 E N 0.295 120.532 120.200 0.061 0.000 2.473 265 E HA 0.099 4.448 4.350 -0.000 0.000 0.204 265 E C -0.150 176.466 176.600 0.027 0.000 0.994 265 E CA 0.061 56.474 56.400 0.022 0.000 0.945 265 E CB 0.965 30.664 29.700 -0.001 0.000 0.990 265 E HN 0.237 nan 8.360 nan 0.000 0.493 266 S N 0.164 115.892 115.700 0.047 0.000 2.500 266 S HA 0.176 4.646 4.470 -0.000 0.000 0.301 266 S C 0.837 175.441 174.600 0.008 0.000 1.092 266 S CA -0.529 57.686 58.200 0.025 0.000 1.030 266 S CB 1.522 64.738 63.200 0.026 0.000 1.031 266 S HN 0.104 nan 8.310 nan 0.000 0.483 267 S N 4.199 119.898 115.700 -0.001 0.000 2.522 267 S HA 0.052 4.522 4.470 -0.000 0.000 0.227 267 S C 1.171 175.762 174.600 -0.016 0.000 0.986 267 S CA 0.294 58.487 58.200 -0.012 0.000 0.929 267 S CB -0.267 62.931 63.200 -0.004 0.000 0.769 267 S HN 0.572 nan 8.310 nan 0.000 0.529 268 L N 0.830 122.047 121.223 -0.009 0.000 2.554 268 L HA 0.373 4.712 4.340 -0.000 0.000 0.225 268 L C 1.894 178.756 176.870 -0.013 0.000 1.104 268 L CA 0.991 55.826 54.840 -0.008 0.000 0.866 268 L CB 0.020 42.078 42.059 -0.002 0.000 1.047 268 L HN 0.406 nan 8.230 nan 0.000 0.468 269 T N -0.696 113.847 114.554 -0.018 0.000 3.262 269 T HA 0.266 4.616 4.350 -0.000 0.000 0.300 269 T C -0.126 174.541 174.700 -0.055 0.000 0.959 269 T CA -0.377 61.714 62.100 -0.016 0.000 0.936 269 T CB -0.191 68.685 68.868 0.013 0.000 1.169 269 T HN -0.015 nan 8.240 nan 0.000 0.532 270 L N 1.542 122.697 121.223 -0.114 0.000 2.367 270 L HA 0.657 4.997 4.340 -0.000 0.000 0.275 270 L C -2.755 173.969 176.870 -0.243 0.000 1.129 270 L CA -1.933 52.738 54.840 -0.282 0.000 0.839 270 L CB -0.845 41.035 42.059 -0.298 0.000 1.133 270 L HN -0.194 nan 8.230 nan 0.000 0.453 271 P HA 0.214 nan 4.420 nan 0.000 0.268 271 P C -2.479 174.741 177.300 -0.133 0.000 1.204 271 P CA -0.737 62.258 63.100 -0.176 0.000 0.768 271 P CB -0.133 31.460 31.700 -0.177 0.000 0.842 272 P HA 0.156 nan 4.420 nan 0.000 0.272 272 P C -0.268 177.018 177.300 -0.023 0.000 1.230 272 P CA 0.015 63.092 63.100 -0.039 0.000 0.788 272 P CB 0.673 32.352 31.700 -0.034 0.000 0.949 273 I N 1.453 122.042 120.570 0.030 0.000 2.395 273 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 273 I C 0.967 177.111 176.117 0.046 0.000 1.023 273 I CA -0.144 61.198 61.300 0.069 0.000 1.350 273 I CB 0.351 38.489 38.000 0.230 0.000 1.409 273 I HN 0.073 nan 8.210 nan 0.000 0.507 274 K N 6.823 127.233 120.400 0.016 0.000 2.206 274 K HA 0.584 4.904 4.320 -0.000 0.000 0.264 274 K C -0.941 175.658 176.600 -0.001 0.000 0.967 274 K CA -0.697 55.592 56.287 0.003 0.000 0.844 274 K CB 1.974 34.473 32.500 -0.002 0.000 1.099 274 K HN 0.385 nan 8.250 nan 0.000 0.441 275 I N 3.599 124.173 120.570 0.006 0.000 2.404 275 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 275 I C -0.553 175.559 176.117 -0.007 0.000 0.992 275 I CA -0.846 60.451 61.300 -0.005 0.000 1.149 275 I CB 1.590 39.611 38.000 0.035 0.000 1.315 275 I HN 0.633 nan 8.210 nan 0.000 0.446 276 M N 8.080 127.670 119.600 -0.017 0.000 2.190 276 M HA 0.462 4.942 4.480 -0.000 0.000 0.312 276 M C -1.526 174.766 176.300 -0.013 0.000 0.990 276 M CA -0.460 54.836 55.300 -0.006 0.000 0.927 276 M CB 1.387 33.990 32.600 0.005 0.000 1.571 276 M HN 0.195 nan 8.290 nan 0.000 0.427 277 V N 4.753 124.665 119.914 -0.002 0.000 2.370 277 V HA 0.918 5.038 4.120 -0.000 0.000 0.283 277 V C -0.073 176.026 176.094 0.008 0.000 1.023 277 V CA -0.651 61.647 62.300 -0.003 0.000 0.857 277 V CB 0.778 32.605 31.823 0.007 0.000 0.985 277 V HN 0.966 nan 8.190 nan 0.000 0.443 278 A N 5.182 128.007 122.820 0.009 0.000 2.355 278 A HA 0.921 5.241 4.320 -0.000 0.000 0.317 278 A C -1.257 176.343 177.584 0.026 0.000 1.094 278 A CA -0.583 51.467 52.037 0.022 0.000 0.764 278 A CB 1.549 20.569 19.000 0.033 0.000 1.230 278 A HN 0.823 nan 8.150 nan 0.000 0.448 279 L N 2.252 123.491 121.223 0.027 0.000 2.381 279 L HA 0.823 5.163 4.340 -0.000 0.000 0.274 279 L C 0.255 177.141 176.870 0.028 0.000 0.988 279 L CA 0.280 55.136 54.840 0.028 0.000 0.824 279 L CB 1.668 43.742 42.059 0.024 0.000 1.263 279 L HN 0.897 nan 8.230 nan 0.000 0.410 280 G N 2.695 111.514 108.800 0.033 0.000 3.175 280 G HA2 0.345 4.305 3.960 -0.000 0.000 0.255 280 G HA3 0.345 4.305 3.960 -0.000 0.000 0.255 280 G C 0.000 174.915 174.900 0.025 0.000 1.352 280 G CA -0.282 44.835 45.100 0.028 0.000 1.037 280 G HN 0.644 nan 8.290 nan 0.000 0.556 281 E N -0.926 119.287 120.200 0.021 0.000 2.204 281 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 281 E C 1.588 178.201 176.600 0.021 0.000 0.990 281 E CA 1.416 57.826 56.400 0.018 0.000 0.821 281 E CB 0.375 30.084 29.700 0.014 0.000 0.750 281 E HN 0.638 nan 8.360 nan 0.000 0.477 282 E N -0.311 119.904 120.200 0.026 0.000 2.441 282 E HA 0.000 4.350 4.350 -0.000 0.000 0.207 282 E C -0.405 176.220 176.600 0.041 0.000 0.803 282 E CA -0.028 56.389 56.400 0.028 0.000 1.240 282 E CB 0.803 30.515 29.700 0.020 0.000 1.233 282 E HN -0.040 nan 8.360 nan 0.000 0.590 283 D N 0.671 121.102 120.400 0.051 0.000 2.248 283 D HA 0.323 4.963 4.640 -0.000 0.000 0.246 283 D C -1.106 175.239 176.300 0.075 0.000 1.027 283 D CA -0.395 53.654 54.000 0.081 0.000 0.853 283 D CB 2.210 43.081 40.800 0.118 0.000 1.243 283 D HN 0.078 nan 8.370 nan 0.000 0.462 284 L N 1.410 122.675 121.223 0.070 0.000 2.298 284 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 284 L C -0.830 176.061 176.870 0.035 0.000 1.013 284 L CA -0.168 54.693 54.840 0.036 0.000 0.824 284 L CB 0.777 42.832 42.059 -0.006 0.000 1.221 284 L HN 0.211 nan 8.230 nan 0.000 0.418 285 S N 5.839 121.553 115.700 0.023 0.000 2.472 285 S HA 0.649 5.119 4.470 -0.000 0.000 0.303 285 S C -0.493 174.053 174.600 -0.090 0.000 1.099 285 S CA -0.460 57.709 58.200 -0.052 0.000 1.077 285 S CB 1.550 64.754 63.200 0.007 0.000 1.031 285 S HN 0.444 nan 8.310 nan 0.000 0.487 286 I N 2.645 123.120 120.570 -0.157 0.000 2.411 286 I HA 0.399 4.569 4.170 -0.000 0.000 0.284 286 I C -0.217 175.807 176.117 -0.155 0.000 1.012 286 I CA -0.500 60.725 61.300 -0.124 0.000 1.119 286 I CB 1.474 39.407 38.000 -0.112 0.000 1.261 286 I HN 0.395 nan 8.210 nan 0.000 0.448 287 K N 7.556 127.891 120.400 -0.109 0.000 2.213 287 K HA 0.578 4.898 4.320 -0.000 0.000 0.270 287 K C -0.965 175.564 176.600 -0.118 0.000 1.002 287 K CA -0.615 55.610 56.287 -0.104 0.000 0.868 287 K CB 1.553 34.032 32.500 -0.036 0.000 1.093 287 K HN 0.621 nan 8.250 nan 0.000 0.454 288 M N 3.483 122.984 119.600 -0.166 0.000 2.149 288 M HA 0.259 4.739 4.480 -0.000 0.000 0.342 288 M C -1.368 174.833 176.300 -0.165 0.000 1.068 288 M CA -0.204 54.982 55.300 -0.191 0.000 0.991 288 M CB 1.378 33.791 32.600 -0.313 0.000 1.596 288 M HN 0.522 nan 8.290 nan 0.000 0.439 289 S N 3.853 119.485 115.700 -0.114 0.000 2.478 289 S HA 0.501 4.971 4.470 -0.000 0.000 0.312 289 S C -1.178 173.367 174.600 -0.091 0.000 1.094 289 S CA -0.903 57.231 58.200 -0.110 0.000 1.081 289 S CB 1.178 64.344 63.200 -0.058 0.000 1.007 289 S HN 0.783 nan 8.310 nan 0.000 0.475 290 D N 0.596 120.924 120.400 -0.120 0.000 2.350 290 D HA 0.480 5.120 4.640 -0.000 0.000 0.238 290 D C -0.380 175.793 176.300 -0.212 0.000 0.989 290 D CA -1.096 52.830 54.000 -0.123 0.000 0.921 290 D CB 0.885 41.629 40.800 -0.093 0.000 1.297 290 D HN 0.251 nan 8.370 nan 0.000 0.490 291 R N 0.588 120.947 120.500 -0.235 0.000 3.311 291 R HA 0.360 4.700 4.340 -0.000 0.000 0.332 291 R C 0.915 177.131 176.300 -0.140 0.000 1.317 291 R CA -0.359 55.520 56.100 -0.369 0.000 1.192 291 R CB 0.677 30.743 30.300 -0.390 0.000 1.454 291 R HN 0.660 nan 8.270 nan 0.000 0.605 292 G N -0.630 108.100 108.800 -0.117 0.000 3.210 292 G HA2 0.188 4.148 3.960 -0.000 0.000 0.220 292 G HA3 0.188 4.148 3.960 -0.000 0.000 0.220 292 G C 1.019 175.885 174.900 -0.057 0.000 1.200 292 G CA 0.423 45.500 45.100 -0.038 0.000 0.834 292 G HN 0.540 nan 8.290 nan 0.000 0.524 293 G N -1.378 107.362 108.800 -0.100 0.000 2.217 293 G HA2 0.201 4.161 3.960 -0.000 0.000 0.246 293 G HA3 0.201 4.161 3.960 -0.000 0.000 0.246 293 G C 1.122 175.998 174.900 -0.040 0.000 0.990 293 G CA 0.575 45.627 45.100 -0.080 0.000 0.627 293 G HN 2.114 nan 8.290 nan 0.000 0.522 294 G N -1.919 106.854 108.800 -0.044 0.000 2.855 294 G HA2 0.363 4.323 3.960 -0.000 0.000 0.352 294 G HA3 0.363 4.323 3.960 -0.000 0.000 0.352 294 G C 0.385 175.277 174.900 -0.014 0.000 1.415 294 G CA 1.165 46.255 45.100 -0.015 0.000 0.871 294 G HN 2.294 nan 8.290 nan 0.000 0.543 295 V N -2.132 117.779 119.914 -0.005 0.000 2.971 295 V HA 0.889 5.009 4.120 -0.000 0.000 0.309 295 V C -2.395 173.701 176.094 0.003 0.000 1.130 295 V CA -1.237 61.057 62.300 -0.009 0.000 0.964 295 V CB 2.483 34.290 31.823 -0.026 0.000 1.029 295 V HN 1.077 nan 8.190 nan 0.000 0.427 296 P HA 0.090 nan 4.420 nan 0.000 0.267 296 P C 0.709 178.010 177.300 0.002 0.000 1.200 296 P CA -0.060 63.041 63.100 0.002 0.000 0.772 296 P CB 1.036 32.731 31.700 -0.007 0.000 0.855 297 L N 3.403 124.633 121.223 0.011 0.000 2.079 297 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 297 L C 2.765 179.632 176.870 -0.004 0.000 1.081 297 L CA 1.764 56.613 54.840 0.016 0.000 0.752 297 L CB -0.979 41.092 42.059 0.019 0.000 0.896 297 L HN 0.365 nan 8.230 nan 0.000 0.433 298 R N -0.325 120.164 120.500 -0.018 0.000 2.133 298 R HA -0.230 4.109 4.340 -0.000 0.000 0.247 298 R C 2.063 178.324 176.300 -0.066 0.000 1.151 298 R CA 2.050 58.128 56.100 -0.038 0.000 0.971 298 R CB -0.137 30.141 30.300 -0.036 0.000 0.866 298 R HN 0.399 nan 8.270 nan 0.000 0.447 299 K N -0.274 120.088 120.400 -0.063 0.000 2.361 299 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 299 K C 1.901 178.449 176.600 -0.086 0.000 1.039 299 K CA 0.148 56.378 56.287 -0.096 0.000 1.001 299 K CB 0.227 32.681 32.500 -0.076 0.000 0.795 299 K HN 0.166 nan 8.250 nan 0.000 0.495 300 I N 1.737 122.287 120.570 -0.034 0.000 2.163 300 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 300 I C 1.678 177.823 176.117 0.047 0.000 1.085 300 I CA 1.724 63.030 61.300 0.009 0.000 1.347 300 I CB -0.817 37.227 38.000 0.073 0.000 1.044 300 I HN 0.125 nan 8.210 nan 0.000 0.408 301 E N 0.218 120.445 120.200 0.045 0.000 2.204 301 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 301 E C 2.249 178.865 176.600 0.028 0.000 0.990 301 E CA 0.582 57.031 56.400 0.081 0.000 0.821 301 E CB -0.367 29.355 29.700 0.035 0.000 0.750 301 E HN 0.302 nan 8.360 nan 0.000 0.477 302 R N 0.332 120.771 120.500 -0.102 0.000 2.189 302 R HA -0.025 4.315 4.340 -0.000 0.000 0.218 302 R C 1.696 177.920 176.300 -0.128 0.000 1.074 302 R CA 0.625 56.599 56.100 -0.210 0.000 0.991 302 R CB -0.085 29.952 30.300 -0.438 0.000 0.883 302 R HN 0.242 nan 8.270 nan 0.000 0.457 303 L N -0.322 120.796 121.223 -0.175 0.000 2.291 303 L HA -0.053 4.287 4.340 -0.000 0.000 0.214 303 L C 1.035 177.603 176.870 -0.504 0.000 1.120 303 L CA 0.818 55.453 54.840 -0.342 0.000 0.799 303 L CB -0.053 41.721 42.059 -0.475 0.000 0.925 303 L HN 0.141 nan 8.230 nan 0.000 0.446 304 F N -1.015 118.873 119.950 -0.104 0.000 2.695 304 F HA 0.112 4.639 4.527 -0.000 0.000 0.303 304 F C 1.516 177.136 175.800 -0.299 0.000 1.091 304 F CA -0.457 57.432 58.000 -0.185 0.000 1.300 304 F CB 0.029 38.961 39.000 -0.113 0.000 1.071 304 F HN -0.098 nan 8.300 nan 0.000 0.578 305 S N -0.981 114.688 115.700 -0.052 0.000 2.562 305 S HA 0.158 4.628 4.470 -0.000 0.000 0.275 305 S C 0.647 175.170 174.600 -0.128 0.000 1.281 305 S CA -0.398 57.786 58.200 -0.026 0.000 1.045 305 S CB 0.683 63.997 63.200 0.189 0.000 0.962 305 S HN 0.265 nan 8.310 nan 0.000 0.503 306 Y N 2.251 122.565 120.300 0.023 0.000 2.365 306 Y HA 0.058 4.608 4.550 -0.000 0.000 0.293 306 Y C 2.475 178.458 175.900 0.137 0.000 1.119 306 Y CA 0.608 58.637 58.100 -0.118 0.000 1.203 306 Y CB -0.260 38.055 38.460 -0.242 0.000 1.026 306 Y HN 0.536 nan 8.280 nan 0.000 0.549 307 M N -1.426 118.351 119.600 0.295 0.000 2.099 307 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 307 M C 1.761 178.149 176.300 0.146 0.000 1.067 307 M CA 1.696 57.123 55.300 0.212 0.000 1.124 307 M CB -1.255 31.418 32.600 0.122 0.000 1.353 307 M HN 0.308 nan 8.290 nan 0.000 0.410 308 Y N 0.955 121.334 120.300 0.132 0.000 2.224 308 Y HA -0.125 4.425 4.550 -0.000 0.000 0.289 308 Y C 2.184 178.147 175.900 0.105 0.000 1.146 308 Y CA 1.517 59.674 58.100 0.095 0.000 1.182 308 Y CB -0.456 38.038 38.460 0.057 0.000 0.983 308 Y HN 0.319 nan 8.280 nan 0.000 0.524 309 S N -0.254 115.618 115.700 0.287 0.000 2.994 309 S HA 0.192 4.662 4.470 -0.000 0.000 0.247 309 S C -0.225 174.586 174.600 0.351 0.000 1.323 309 S CA -0.143 58.215 58.200 0.262 0.000 1.246 309 S CB -1.068 62.255 63.200 0.205 0.000 0.994 309 S HN 0.224 nan 8.310 nan 0.000 0.484 310 T N -0.304 114.408 114.554 0.263 0.000 3.187 310 T HA 0.681 5.031 4.350 -0.000 0.000 0.328 310 T C -0.254 174.515 174.700 0.115 0.000 0.951 310 T CA -0.634 61.583 62.100 0.196 0.000 1.049 310 T CB 0.881 69.895 68.868 0.243 0.000 1.015 310 T HN 0.466 nan 8.240 nan 0.000 0.461 311 A N 4.737 127.606 122.820 0.082 0.000 2.401 311 A HA 0.754 5.074 4.320 -0.000 0.000 0.259 311 A C -1.470 176.136 177.584 0.037 0.000 1.103 311 A CA -0.918 51.154 52.037 0.058 0.000 0.789 311 A CB -0.408 18.622 19.000 0.049 0.000 1.035 311 A HN 0.685 nan 8.150 nan 0.000 0.491 328 Y N 1.170 121.521 120.300 0.086 0.000 2.471 328 Y HA 0.204 4.754 4.550 -0.000 0.000 0.286 328 Y C 2.347 178.304 175.900 0.095 0.000 1.188 328 Y CA -0.128 58.045 58.100 0.122 0.000 1.286 328 Y CB -0.035 38.539 38.460 0.191 0.000 1.072 328 Y HN 0.280 nan 8.280 nan 0.000 0.517 329 G N 0.263 109.188 108.800 0.209 0.000 2.469 329 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.219 329 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.219 329 G C 1.791 176.777 174.900 0.143 0.000 1.150 329 G CA 0.972 46.165 45.100 0.155 0.000 0.763 329 G HN 0.395 nan 8.290 nan 0.000 0.561 330 L N 1.053 122.300 121.223 0.040 0.000 2.007 330 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 330 L C 0.318 177.279 176.870 0.152 0.000 1.073 330 L CA 1.056 55.886 54.840 -0.017 0.000 0.744 330 L CB -0.846 41.010 42.059 -0.339 0.000 0.898 330 L HN 0.173 nan 8.230 nan 0.000 0.435 331 P HA -0.184 nan 4.420 nan 0.000 0.218 331 P C 1.764 179.183 177.300 0.198 0.000 1.148 331 P CA 1.673 64.868 63.100 0.158 0.000 0.822 331 P CB 0.040 31.493 31.700 -0.411 0.000 0.784 332 I N -0.348 120.342 120.570 0.200 0.000 2.286 332 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 332 I C 2.407 178.679 176.117 0.258 0.000 1.104 332 I CA 1.215 62.623 61.300 0.180 0.000 1.397 332 I CB -0.571 37.520 38.000 0.151 0.000 1.072 332 I HN -0.075 nan 8.210 nan 0.000 0.417 333 S N 0.327 116.238 115.700 0.351 0.000 2.382 333 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 333 S C 2.090 176.881 174.600 0.318 0.000 1.027 333 S CA 1.143 59.580 58.200 0.394 0.000 0.991 333 S CB -0.337 63.063 63.200 0.333 0.000 0.823 333 S HN 0.362 nan 8.310 nan 0.000 0.469 334 R N 0.987 121.654 120.500 0.279 0.000 2.081 334 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 334 R C 2.131 178.515 176.300 0.140 0.000 1.131 334 R CA 1.087 57.302 56.100 0.192 0.000 0.960 334 R CB -0.442 29.933 30.300 0.125 0.000 0.856 334 R HN 0.385 nan 8.270 nan 0.000 0.436 335 L N -0.406 120.882 121.223 0.108 0.000 2.046 335 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 335 L C 2.306 179.167 176.870 -0.016 0.000 1.077 335 L CA 1.367 56.214 54.840 0.013 0.000 0.747 335 L CB -0.677 41.346 42.059 -0.059 0.000 0.896 335 L HN 0.196 nan 8.230 nan 0.000 0.432 336 Y N 0.136 120.443 120.300 0.011 0.000 2.165 336 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 336 Y C 2.668 178.711 175.900 0.239 0.000 1.155 336 Y CA 1.440 59.556 58.100 0.027 0.000 1.164 336 Y CB -0.677 37.746 38.460 -0.060 0.000 0.978 336 Y HN 0.143 nan 8.280 nan 0.000 0.513 337 A N 0.034 123.075 122.820 0.369 0.000 1.877 337 A HA -0.212 4.107 4.320 -0.000 0.000 0.216 337 A C 2.151 179.910 177.584 0.292 0.000 1.186 337 A CA 1.877 54.113 52.037 0.333 0.000 0.620 337 A CB -0.541 18.599 19.000 0.234 0.000 0.822 337 A HN 0.410 nan 8.150 nan 0.000 0.443 338 K N -1.736 118.786 120.400 0.203 0.000 2.211 338 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 338 K C 1.824 178.515 176.600 0.152 0.000 1.050 338 K CA 1.296 57.670 56.287 0.146 0.000 0.945 338 K CB -0.304 32.243 32.500 0.079 0.000 0.732 338 K HN 0.611 nan 8.250 nan 0.000 0.451 339 Y N 0.322 120.625 120.300 0.004 0.000 2.207 339 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 339 Y C 0.731 176.477 175.900 -0.256 0.000 1.156 339 Y CA 1.329 59.326 58.100 -0.172 0.000 1.182 339 Y CB -0.007 38.283 38.460 -0.284 0.000 0.979 339 Y HN -0.098 nan 8.280 nan 0.000 0.521 340 F N 1.681 121.652 119.950 0.035 0.000 2.925 340 F HA 0.245 4.772 4.527 -0.000 0.000 0.302 340 F C 0.350 176.194 175.800 0.073 0.000 1.189 340 F CA -0.554 57.433 58.000 -0.022 0.000 1.346 340 F CB -0.208 38.839 39.000 0.077 0.000 0.954 340 F HN -0.022 nan 8.300 nan 0.000 0.506 341 Q N -1.231 118.671 119.800 0.170 0.000 2.493 341 Q HA -0.149 4.191 4.340 -0.000 0.000 0.260 341 Q C 0.596 176.685 176.000 0.148 0.000 0.905 341 Q CA 0.872 56.754 55.803 0.132 0.000 1.140 341 Q CB -1.968 26.837 28.738 0.112 0.000 1.435 341 Q HN 0.606 nan 8.270 nan 0.000 0.581 342 G N -0.620 108.299 108.800 0.199 0.000 2.641 342 G HA2 0.585 4.545 3.960 -0.000 0.000 0.239 342 G HA3 0.585 4.545 3.960 -0.000 0.000 0.239 342 G C -0.625 174.379 174.900 0.173 0.000 1.402 342 G CA 0.398 45.618 45.100 0.200 0.000 1.046 342 G HN 0.106 nan 8.290 nan 0.000 0.565 343 D N -2.305 118.225 120.400 0.217 0.000 2.671 343 D HA 0.438 5.078 4.640 -0.000 0.000 0.273 343 D C -1.713 174.714 176.300 0.212 0.000 1.264 343 D CA -0.481 53.629 54.000 0.184 0.000 0.788 343 D CB 1.819 42.711 40.800 0.154 0.000 1.324 343 D HN 0.306 nan 8.370 nan 0.000 0.424 344 L N 1.796 123.098 121.223 0.131 0.000 2.441 344 L HA 0.487 4.827 4.340 -0.000 0.000 0.270 344 L C -1.290 175.632 176.870 0.088 0.000 0.973 344 L CA -0.272 54.639 54.840 0.119 0.000 0.842 344 L CB 1.358 43.503 42.059 0.143 0.000 1.239 344 L HN 0.339 nan 8.230 nan 0.000 0.406 345 Q N 4.900 124.800 119.800 0.166 0.000 2.365 345 Q HA 0.617 4.957 4.340 -0.000 0.000 0.269 345 Q C -1.443 174.731 176.000 0.290 0.000 1.061 345 Q CA -0.688 55.240 55.803 0.208 0.000 0.816 345 Q CB 3.275 32.177 28.738 0.273 0.000 1.325 345 Q HN 0.565 nan 8.270 nan 0.000 0.446 346 L N 3.578 125.003 121.223 0.337 0.000 2.322 346 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 346 L C -0.946 176.153 176.870 0.381 0.000 1.014 346 L CA -0.856 54.154 54.840 0.284 0.000 0.815 346 L CB 0.716 42.922 42.059 0.245 0.000 1.247 346 L HN 0.630 nan 8.230 nan 0.000 0.421 347 F N 0.501 120.496 119.950 0.075 0.000 2.579 347 F HA 0.660 5.187 4.527 -0.000 0.000 0.325 347 F C -0.316 175.520 175.800 0.059 0.000 1.162 347 F CA -0.679 57.359 58.000 0.063 0.000 0.946 347 F CB 1.568 40.604 39.000 0.059 0.000 1.211 347 F HN 0.290 nan 8.300 nan 0.000 0.447 348 S N 3.825 119.595 115.700 0.117 0.000 2.681 348 S HA 0.763 5.233 4.470 -0.000 0.000 0.299 348 S C -0.598 174.065 174.600 0.105 0.000 1.113 348 S CA -0.826 57.402 58.200 0.047 0.000 1.013 348 S CB 1.271 64.488 63.200 0.029 0.000 1.076 348 S HN 0.749 nan 8.310 nan 0.000 0.534 349 M N 2.870 122.538 119.600 0.114 0.000 2.007 349 M HA 0.284 4.764 4.480 -0.000 0.000 0.285 349 M C -0.511 175.864 176.300 0.124 0.000 0.893 349 M CA -0.264 55.117 55.300 0.135 0.000 0.925 349 M CB 1.536 34.244 32.600 0.181 0.000 1.568 349 M HN 0.682 nan 8.290 nan 0.000 0.414 350 E N 1.493 121.739 120.200 0.076 0.000 2.558 350 E HA 0.102 4.452 4.350 -0.000 0.000 0.255 350 E C 1.095 177.737 176.600 0.070 0.000 0.968 350 E CA 1.616 58.048 56.400 0.054 0.000 0.939 350 E CB 0.478 30.197 29.700 0.031 0.000 0.921 350 E HN 0.950 nan 8.360 nan 0.000 0.477 351 G N 3.696 112.531 108.800 0.059 0.000 2.234 351 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.235 351 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.235 351 G C 0.292 175.269 174.900 0.128 0.000 0.997 351 G CA 0.293 45.433 45.100 0.066 0.000 0.623 351 G HN 0.605 nan 8.290 nan 0.000 0.514 352 F N 1.010 120.952 119.950 -0.015 0.000 2.522 352 F HA 0.552 5.079 4.527 -0.000 0.000 0.275 352 F C 1.293 177.090 175.800 -0.006 0.000 0.890 352 F CA 2.168 60.163 58.000 -0.008 0.000 1.157 352 F CB 0.848 39.846 39.000 -0.002 0.000 1.117 352 F HN 0.936 nan 8.300 nan 0.000 0.787 353 G N -0.438 108.325 108.800 -0.061 0.000 2.327 353 G HA2 0.394 4.354 3.960 -0.000 0.000 0.291 353 G HA3 0.394 4.354 3.960 -0.000 0.000 0.291 353 G C -1.658 173.216 174.900 -0.042 0.000 1.290 353 G CA -0.309 44.682 45.100 -0.181 0.000 0.857 353 G HN 0.148 nan 8.290 nan 0.000 0.520 354 T N 1.056 115.543 114.554 -0.112 0.000 2.886 354 T HA 0.630 4.980 4.350 -0.000 0.000 0.292 354 T C -1.616 172.931 174.700 -0.254 0.000 1.012 354 T CA -0.567 61.444 62.100 -0.149 0.000 0.982 354 T CB 1.911 70.705 68.868 -0.123 0.000 1.018 354 T HN 0.421 nan 8.240 nan 0.000 0.451 355 D N 1.987 122.087 120.400 -0.499 0.000 2.193 355 D HA 0.624 5.264 4.640 -0.000 0.000 0.244 355 D C -0.583 175.388 176.300 -0.548 0.000 1.064 355 D CA -0.243 53.356 54.000 -0.668 0.000 0.845 355 D CB 1.585 41.614 40.800 -1.287 0.000 1.148 355 D HN 0.685 nan 8.370 nan 0.000 0.464 356 A N 1.847 124.492 122.820 -0.291 0.000 2.318 356 A HA 0.594 4.914 4.320 -0.000 0.000 0.317 356 A C -0.943 176.575 177.584 -0.110 0.000 1.159 356 A CA -0.776 51.178 52.037 -0.139 0.000 0.799 356 A CB 1.419 20.346 19.000 -0.121 0.000 1.194 356 A HN 0.364 nan 8.150 nan 0.000 0.479 357 V N 4.942 124.833 119.914 -0.038 0.000 2.487 357 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 357 V C -0.837 175.097 176.094 -0.267 0.000 1.028 357 V CA -0.664 61.525 62.300 -0.184 0.000 0.860 357 V CB 1.167 32.861 31.823 -0.214 0.000 0.991 357 V HN 0.721 nan 8.190 nan 0.000 0.427 358 I N 7.734 128.140 120.570 -0.274 0.000 2.342 358 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 358 I C -1.042 174.886 176.117 -0.315 0.000 1.010 358 I CA -0.329 60.860 61.300 -0.184 0.000 1.308 358 I CB 0.985 38.935 38.000 -0.084 0.000 1.400 358 I HN 0.548 nan 8.210 nan 0.000 0.488 359 Y N 6.786 127.109 120.300 0.039 0.000 2.331 359 Y HA 0.572 5.122 4.550 -0.000 0.000 0.338 359 Y C -0.417 175.501 175.900 0.030 0.000 0.992 359 Y CA -0.750 57.368 58.100 0.029 0.000 1.121 359 Y CB 1.145 39.625 38.460 0.034 0.000 1.184 359 Y HN 0.314 nan 8.280 nan 0.000 0.469 360 L N 3.667 124.973 121.223 0.138 0.000 2.341 360 L HA 0.518 4.858 4.340 -0.000 0.000 0.267 360 L C -0.444 176.483 176.870 0.095 0.000 1.009 360 L CA -1.326 53.556 54.840 0.070 0.000 0.819 360 L CB 1.118 43.100 42.059 -0.128 0.000 1.323 360 L HN 0.333 nan 8.230 nan 0.000 0.425 361 K N 1.146 121.616 120.400 0.117 0.000 2.368 361 K HA 0.294 4.614 4.320 -0.000 0.000 0.282 361 K C 0.779 177.417 176.600 0.063 0.000 1.035 361 K CA 0.196 56.540 56.287 0.095 0.000 0.973 361 K CB 1.330 33.897 32.500 0.111 0.000 0.957 361 K HN 0.792 nan 8.250 nan 0.000 0.474 362 A N 4.303 127.153 122.820 0.050 0.000 2.066 362 A HA 0.013 4.332 4.320 -0.000 0.000 0.218 362 A C 0.771 178.376 177.584 0.035 0.000 1.157 362 A CA 0.846 52.904 52.037 0.036 0.000 0.670 362 A CB -0.043 18.977 19.000 0.034 0.000 0.804 362 A HN 0.578 nan 8.150 nan 0.000 0.453 363 L N -0.163 121.083 121.223 0.038 0.000 2.329 363 L HA 0.265 4.605 4.340 -0.000 0.000 0.279 363 L C 1.478 178.366 176.870 0.030 0.000 1.014 363 L CA -0.129 54.729 54.840 0.030 0.000 0.814 363 L CB 1.926 44.001 42.059 0.027 0.000 1.257 363 L HN 0.292 nan 8.230 nan 0.000 0.424 364 S N -0.800 114.910 115.700 0.017 0.000 2.447 364 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 364 S C 1.436 176.045 174.600 0.014 0.000 1.006 364 S CA 1.198 59.399 58.200 0.002 0.000 0.957 364 S CB -0.282 62.913 63.200 -0.009 0.000 0.773 364 S HN 0.752 nan 8.310 nan 0.000 0.507 365 T N 1.975 116.541 114.554 0.020 0.000 2.951 365 T HA 0.016 4.366 4.350 -0.000 0.000 0.268 365 T C 1.054 175.775 174.700 0.035 0.000 1.073 365 T CA 1.221 63.334 62.100 0.022 0.000 1.134 365 T CB -0.301 68.577 68.868 0.016 0.000 0.884 365 T HN 0.428 nan 8.240 nan 0.000 0.479 366 D N 1.099 121.526 120.400 0.044 0.000 2.327 366 D HA 0.095 4.735 4.640 -0.000 0.000 0.205 366 D C 0.568 176.923 176.300 0.092 0.000 0.989 366 D CA 0.306 54.341 54.000 0.058 0.000 0.873 366 D CB 0.045 40.877 40.800 0.053 0.000 0.955 366 D HN 0.172 nan 8.370 nan 0.000 0.515 367 S N 1.173 116.932 115.700 0.100 0.000 3.517 367 S HA 0.206 4.676 4.470 -0.000 0.000 0.284 367 S C 0.183 174.942 174.600 0.264 0.000 1.260 367 S CA -0.264 58.037 58.200 0.168 0.000 0.975 367 S CB 0.299 63.516 63.200 0.028 0.000 1.540 367 S HN -0.089 nan 8.310 nan 0.000 0.506 368 V N 2.524 122.583 119.914 0.242 0.000 2.667 368 V HA 0.291 4.411 4.120 -0.000 0.000 0.308 368 V C 0.531 176.657 176.094 0.052 0.000 1.048 368 V CA -1.165 61.240 62.300 0.175 0.000 0.928 368 V CB 1.647 33.518 31.823 0.080 0.000 1.004 368 V HN 0.598 nan 8.190 nan 0.000 0.444 369 E N 1.905 122.064 120.200 -0.069 0.000 2.480 369 E HA 0.038 4.388 4.350 -0.000 0.000 0.258 369 E C -0.156 176.355 176.600 -0.148 0.000 0.984 369 E CA -0.016 56.173 56.400 -0.351 0.000 0.930 369 E CB 0.527 30.158 29.700 -0.114 0.000 0.936 369 E HN 0.363 nan 8.360 nan 0.000 0.466 370 R N 4.414 124.825 120.500 -0.149 0.000 2.230 370 R HA 0.257 4.597 4.340 -0.000 0.000 0.337 370 R C -1.296 175.046 176.300 0.071 0.000 1.063 370 R CA -0.124 55.977 56.100 0.002 0.000 0.935 370 R CB -0.093 30.218 30.300 0.018 0.000 1.121 370 R HN 0.383 nan 8.270 nan 0.000 0.486 371 L N 6.027 127.284 121.223 0.057 0.000 2.365 371 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 371 L C -1.859 175.036 176.870 0.042 0.000 1.000 371 L CA -2.285 52.593 54.840 0.063 0.000 0.819 371 L CB 2.084 44.194 42.059 0.085 0.000 1.284 371 L HN 0.554 nan 8.230 nan 0.000 0.418 372 P HA 0.216 nan 4.420 nan 0.000 0.275 372 P C -0.847 176.505 177.300 0.087 0.000 1.227 372 P CA -0.305 62.813 63.100 0.030 0.000 0.781 372 P CB 1.410 33.102 31.700 -0.014 0.000 0.906 373 V N 1.115 121.095 119.914 0.111 0.000 2.547 373 V HA 0.375 4.495 4.120 -0.000 0.000 0.299 373 V C -0.467 175.755 176.094 0.213 0.000 1.040 373 V CA -1.179 61.211 62.300 0.151 0.000 0.913 373 V CB 1.222 33.116 31.823 0.117 0.000 0.992 373 V HN 0.470 nan 8.190 nan 0.000 0.449 374 Y N 5.970 126.353 120.300 0.138 0.000 2.365 374 Y HA 0.613 5.163 4.550 -0.000 0.000 0.340 374 Y C 0.042 176.030 175.900 0.147 0.000 1.016 374 Y CA -0.182 58.020 58.100 0.170 0.000 1.196 374 Y CB 0.560 39.114 38.460 0.157 0.000 1.167 374 Y HN 1.058 nan 8.280 nan 0.000 0.509 375 N N 2.748 121.186 118.700 -0.437 0.000 3.418 375 N HA 0.296 5.036 4.740 -0.000 0.000 0.316 375 N C -0.054 175.218 175.510 -0.397 0.000 1.601 375 N CA -0.920 51.912 53.050 -0.363 0.000 0.805 375 N CB 0.710 39.141 38.487 -0.092 0.000 1.873 375 N HN 0.320 nan 8.380 nan 0.000 0.615 376 K N -0.375 119.919 120.400 -0.176 0.000 2.148 376 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 376 K C 1.629 178.307 176.600 0.129 0.000 1.050 376 K CA 1.373 57.634 56.287 -0.042 0.000 0.942 376 K CB -0.215 32.243 32.500 -0.071 0.000 0.724 376 K HN 0.488 nan 8.250 nan 0.000 0.446 377 S N 0.514 116.263 115.700 0.081 0.000 2.368 377 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 377 S C 2.041 176.789 174.600 0.247 0.000 1.030 377 S CA 1.253 59.536 58.200 0.139 0.000 0.999 377 S CB -0.173 63.099 63.200 0.120 0.000 0.844 377 S HN 0.368 nan 8.310 nan 0.000 0.459 378 A N 0.120 123.079 122.820 0.231 0.000 1.898 378 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 378 A C 1.877 179.737 177.584 0.459 0.000 1.181 378 A CA 1.452 53.716 52.037 0.379 0.000 0.620 378 A CB -1.326 17.881 19.000 0.346 0.000 0.819 378 A HN 0.854 nan 8.150 nan 0.000 0.442 379 W N 0.855 122.235 121.300 0.134 0.000 2.335 379 W HA -0.213 4.447 4.660 -0.000 0.000 0.311 379 W C 2.311 178.945 176.519 0.193 0.000 1.213 379 W CA 2.105 59.586 57.345 0.228 0.000 1.274 379 W CB -0.182 29.306 29.460 0.048 0.000 1.148 379 W HN 0.235 nan 8.180 nan 0.000 0.498 380 R N -1.070 119.534 120.500 0.173 0.000 2.127 380 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 380 R C 1.857 177.945 176.300 -0.355 0.000 1.134 380 R CA 1.924 57.935 56.100 -0.148 0.000 0.975 380 R CB -0.890 29.388 30.300 -0.035 0.000 0.865 380 R HN 0.372 nan 8.270 nan 0.000 0.447 381 H N -1.688 117.179 119.070 -0.339 0.000 2.518 381 H HA -0.113 4.443 4.556 -0.000 0.000 0.289 381 H C 0.695 175.599 175.328 -0.706 0.000 1.051 381 H CA 1.258 56.908 56.048 -0.663 0.000 1.280 381 H CB 0.125 29.125 29.762 -1.269 0.000 1.380 381 H HN 0.252 nan 8.280 nan 0.000 0.566 382 Y N -0.321 119.812 120.300 -0.278 0.000 2.457 382 Y HA 0.074 4.624 4.550 -0.000 0.000 0.263 382 Y C 0.961 176.636 175.900 -0.374 0.000 1.164 382 Y CA -0.059 57.880 58.100 -0.269 0.000 1.274 382 Y CB 0.654 38.990 38.460 -0.206 0.000 1.097 382 Y HN 0.160 nan 8.280 nan 0.000 0.523 383 Q N 0.377 119.957 119.800 -0.367 0.000 2.175 383 Q HA 0.144 4.484 4.340 -0.000 0.000 0.225 383 Q C 0.416 176.269 176.000 -0.245 0.000 0.837 383 Q CA -0.028 55.547 55.803 -0.380 0.000 1.032 383 Q CB -0.343 28.022 28.738 -0.622 0.000 1.137 383 Q HN 0.337 nan 8.270 nan 0.000 0.483 384 T N -0.552 113.876 114.554 -0.210 0.000 2.899 384 T HA 0.603 4.953 4.350 -0.000 0.000 0.295 384 T C 0.680 175.317 174.700 -0.104 0.000 1.033 384 T CA -0.561 61.445 62.100 -0.157 0.000 1.084 384 T CB 0.838 69.615 68.868 -0.152 0.000 0.979 384 T HN 0.280 nan 8.240 nan 0.000 0.532 385 I N -1.478 119.045 120.570 -0.078 0.000 2.934 385 I HA 0.475 4.645 4.170 -0.000 0.000 0.306 385 I C -0.410 175.688 176.117 -0.033 0.000 1.110 385 I CA -1.690 59.580 61.300 -0.051 0.000 1.019 385 I CB 1.931 39.904 38.000 -0.045 0.000 1.227 385 I HN 0.517 nan 8.210 nan 0.000 0.434 386 Q N 3.101 122.890 119.800 -0.019 0.000 2.247 386 Q HA 0.112 4.452 4.340 -0.000 0.000 0.288 386 Q C -0.696 175.301 176.000 -0.006 0.000 1.079 386 Q CA 0.464 56.264 55.803 -0.006 0.000 0.932 386 Q CB 0.302 29.040 28.738 0.001 0.000 1.133 386 Q HN 0.702 nan 8.270 nan 0.000 0.377 387 E N 1.097 121.297 120.200 0.000 0.000 2.299 387 E HA 0.575 4.925 4.350 -0.000 0.000 0.265 387 E C -0.089 176.518 176.600 0.012 0.000 0.911 387 E CA -0.538 55.862 56.400 0.001 0.000 0.789 387 E CB 1.086 30.783 29.700 -0.005 0.000 1.246 387 E HN 0.417 nan 8.360 nan 0.000 0.427 388 A N 2.309 125.134 122.820 0.008 0.000 1.873 388 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 388 A C 1.327 178.929 177.584 0.030 0.000 1.193 388 A CA 1.680 53.726 52.037 0.014 0.000 0.629 388 A CB -1.404 17.598 19.000 0.003 0.000 0.826 388 A HN 1.500 nan 8.150 nan 0.000 0.447 389 G N -0.707 108.114 108.800 0.034 0.000 3.233 389 G HA2 0.146 4.106 3.960 -0.000 0.000 0.686 389 G HA3 0.146 4.106 3.960 -0.000 0.000 0.686 389 G C -0.384 174.542 174.900 0.044 0.000 1.153 389 G CA 0.323 45.465 45.100 0.069 0.000 0.853 389 G HN 0.736 nan 8.290 nan 0.000 0.582 390 D N -0.235 120.185 120.400 0.034 0.000 2.328 390 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 390 D C 0.249 176.350 176.300 -0.332 0.000 1.072 390 D CA 0.130 54.041 54.000 -0.149 0.000 0.850 390 D CB 0.060 40.734 40.800 -0.210 0.000 0.922 390 D HN 0.481 nan 8.370 nan 0.000 0.516 391 W N 0.177 121.480 121.300 0.005 0.000 2.736 391 W HA 0.412 5.072 4.660 -0.000 0.000 0.335 391 W C -0.122 176.401 176.519 0.007 0.000 1.059 391 W CA -1.075 56.274 57.345 0.006 0.000 1.226 391 W CB 1.165 30.630 29.460 0.008 0.000 1.416 391 W HN -0.250 nan 8.180 nan 0.000 0.505 392 C N 2.270 121.713 119.300 0.238 0.000 2.642 392 C HA 0.330 4.790 4.460 -0.000 0.000 0.420 392 C C 0.560 175.631 174.990 0.135 0.000 1.349 392 C CA -0.467 58.636 59.018 0.142 0.000 1.821 392 C CB -1.022 26.784 27.740 0.111 0.000 2.637 392 C HN 0.324 nan 8.230 nan 0.000 0.605 393 V N 6.121 126.090 119.914 0.091 0.000 2.459 393 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 393 V C -1.364 174.761 176.094 0.052 0.000 1.029 393 V CA -0.855 61.487 62.300 0.070 0.000 0.874 393 V CB 1.495 33.355 31.823 0.062 0.000 0.985 393 V HN 0.846 nan 8.190 nan 0.000 0.438 394 P HA 0.261 nan 4.420 nan 0.000 0.276 394 P C -0.168 177.150 177.300 0.029 0.000 1.244 394 P CA -0.264 62.857 63.100 0.035 0.000 0.801 394 P CB 0.897 32.615 31.700 0.030 0.000 1.006 395 S N -0.319 115.396 115.700 0.025 0.000 2.568 395 S HA 0.076 4.546 4.470 -0.000 0.000 0.282 395 S C 1.528 176.140 174.600 0.020 0.000 1.338 395 S CA 0.228 58.441 58.200 0.021 0.000 1.045 395 S CB -0.079 63.132 63.200 0.018 0.000 0.873 395 S HN 0.643 nan 8.310 nan 0.000 0.516 396 T N 1.302 115.868 114.554 0.019 0.000 3.055 396 T HA 0.133 4.483 4.350 -0.000 0.000 0.265 396 T C 0.336 175.045 174.700 0.015 0.000 1.111 396 T CA 0.638 62.749 62.100 0.018 0.000 1.118 396 T CB -0.226 68.653 68.868 0.018 0.000 0.909 396 T HN 0.714 nan 8.240 nan 0.000 0.501 397 E N 2.792 123.000 120.200 0.014 0.000 3.167 397 E HA 0.275 4.625 4.350 -0.000 0.000 0.212 397 E C -2.590 174.017 176.600 0.012 0.000 1.143 397 E CA -1.914 54.493 56.400 0.012 0.000 1.002 397 E CB 0.889 30.596 29.700 0.011 0.000 1.315 397 E HN 0.470 nan 8.360 nan 0.000 0.422 398 P HA -0.007 nan 4.420 nan 0.000 0.271 398 P C -0.273 177.033 177.300 0.011 0.000 1.216 398 P CA -0.311 62.797 63.100 0.013 0.000 0.776 398 P CB 0.903 32.611 31.700 0.014 0.000 0.881 399 K N 2.714 123.120 120.400 0.011 0.000 2.491 399 K HA -0.062 4.258 4.320 -0.000 0.000 0.279 399 K C 0.514 177.119 176.600 0.009 0.000 1.026 399 K CA -0.108 56.185 56.287 0.010 0.000 1.070 399 K CB -0.087 32.419 32.500 0.010 0.000 0.887 399 K HN 0.313 nan 8.250 nan 0.000 0.481 400 N N 2.800 121.505 118.700 0.008 0.000 2.438 400 N HA -0.051 4.689 4.740 -0.000 0.000 0.267 400 N C 0.222 175.736 175.510 0.007 0.000 1.222 400 N CA 0.206 53.260 53.050 0.007 0.000 0.930 400 N CB 0.865 39.356 38.487 0.006 0.000 1.083 400 N HN 0.657 nan 8.380 nan 0.000 0.476 401 T N -0.394 114.164 114.554 0.007 0.000 3.107 401 T HA 0.218 4.567 4.350 -0.000 0.000 0.249 401 T C 0.246 174.949 174.700 0.006 0.000 1.096 401 T CA -0.158 61.946 62.100 0.006 0.000 1.012 401 T CB -0.225 68.647 68.868 0.007 0.000 0.977 401 T HN 0.450 nan 8.240 nan 0.000 0.527 402 S N 0.000 115.703 115.700 0.005 0.000 2.498 402 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 402 S CA 0.000 58.203 58.200 0.005 0.000 1.107 402 S CB 0.000 63.203 63.200 0.004 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517