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 1un1_1_B DATA FIRST_RESID 9 DATA SEQUENCE VAFGRNYVPT WAFDHIKYFN GGNEIQLHLD KYTGTGFQSK GSYLFGHFSM DATA SEQUENCE QMKLVPGDSA GTVTAFYLSS QNSEHDEIDF EFLGNRTGQP YILQTNVFTG DATA SEQUENCE GKGDREQRIY LWFDPTKEFH YYSVLWNMYM IVFLVDDVPI RVFKNCKDLG DATA SEQUENCE VKFPFNQPMK IYSSLWNADD WATRGGLEKT DWSKAPFIAS YRSFHIDGCE DATA SEQUENCE ASVEAKFCAT QGARWWDQKE FQDLDAFQYR RLSWVRQKYT IYNYcTDRSR DATA SEQUENCE YPSMPPEcKR DRDI 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.265 176.094 0.285 0.000 1.182 9 V CA 0.000 62.426 62.300 0.209 0.000 1.235 9 V CB 0.000 31.949 31.823 0.211 0.000 1.184 10 A N 0.184 123.130 122.820 0.210 0.000 2.327 10 A HA 0.749 5.069 4.320 -0.000 0.000 0.283 10 A C 0.369 178.026 177.584 0.123 0.000 1.127 10 A CA 0.123 52.278 52.037 0.196 0.000 0.810 10 A CB 0.324 19.397 19.000 0.122 0.000 1.066 10 A HN 1.731 nan 8.150 nan 0.000 0.492 11 F N 2.700 122.515 119.950 -0.226 0.000 2.087 11 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 11 F C 2.043 177.728 175.800 -0.191 0.000 1.100 11 F CA 2.776 60.422 58.000 -0.591 0.000 1.226 11 F CB -0.297 38.229 39.000 -0.789 0.000 0.983 11 F HN 0.550 nan 8.300 nan 0.000 0.479 12 G N -0.482 108.324 108.800 0.010 0.000 2.484 12 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 12 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 12 G C 1.650 176.487 174.900 -0.105 0.000 1.130 12 G CA 0.574 45.651 45.100 -0.038 0.000 0.784 12 G HN 0.426 nan 8.290 nan 0.000 0.543 13 R N 0.148 120.602 120.500 -0.076 0.000 2.075 13 R HA 0.002 4.342 4.340 -0.000 0.000 0.232 13 R C 1.873 178.093 176.300 -0.134 0.000 1.126 13 R CA 1.670 57.730 56.100 -0.066 0.000 0.963 13 R CB -0.104 30.191 30.300 -0.008 0.000 0.858 13 R HN 0.213 nan 8.270 nan 0.000 0.435 14 N N -1.696 116.870 118.700 -0.223 0.000 2.348 14 N HA 0.063 4.803 4.740 -0.000 0.000 0.183 14 N C -0.852 174.257 175.510 -0.668 0.000 1.094 14 N CA 0.447 53.258 53.050 -0.399 0.000 0.885 14 N CB 0.614 38.836 38.487 -0.442 0.000 1.065 14 N HN 0.085 nan 8.380 nan 0.000 0.472 15 Y N -0.372 119.614 120.300 -0.524 0.000 2.536 15 Y HA 0.537 5.087 4.550 -0.000 0.000 0.347 15 Y C 0.045 175.529 175.900 -0.692 0.000 1.000 15 Y CA -1.357 56.333 58.100 -0.682 0.000 1.051 15 Y CB 1.841 39.583 38.460 -1.197 0.000 1.259 15 Y HN -0.295 nan 8.280 nan 0.000 0.468 16 V N -0.744 119.076 119.914 -0.157 0.000 2.962 16 V HA 0.747 4.867 4.120 -0.000 0.000 0.313 16 V C -3.062 173.110 176.094 0.130 0.000 1.099 16 V CA -3.280 58.999 62.300 -0.034 0.000 0.971 16 V CB 1.950 33.762 31.823 -0.020 0.000 1.028 16 V HN 0.463 nan 8.190 nan 0.000 0.430 17 P HA 0.313 nan 4.420 nan 0.000 0.269 17 P C 0.306 177.615 177.300 0.014 0.000 1.209 17 P CA 0.265 63.306 63.100 -0.098 0.000 0.776 17 P CB 0.734 31.915 31.700 -0.865 0.000 0.876 18 T N -0.108 114.610 114.554 0.274 0.000 3.038 18 T HA 0.121 4.471 4.350 -0.000 0.000 0.244 18 T C -0.458 174.633 174.700 0.652 0.000 1.016 18 T CA 0.295 62.643 62.100 0.415 0.000 1.098 18 T CB 0.114 69.200 68.868 0.363 0.000 0.954 18 T HN 0.475 nan 8.240 nan 0.000 0.469 19 W N 0.359 121.907 121.300 0.413 0.000 3.707 19 W HA 0.415 5.075 4.660 -0.000 0.000 0.294 19 W C -1.410 175.343 176.519 0.390 0.000 1.248 19 W CA -0.524 57.033 57.345 0.354 0.000 1.217 19 W CB 1.042 30.618 29.460 0.192 0.000 1.306 19 W HN 0.220 nan 8.180 nan 0.000 0.532 20 A N 4.373 126.991 122.820 -0.336 0.000 2.475 20 A HA -0.290 4.030 4.320 -0.000 0.000 0.295 20 A C 0.236 178.013 177.584 0.322 0.000 1.457 20 A CA 1.110 53.053 52.037 -0.158 0.000 0.734 20 A CB -2.130 16.748 19.000 -0.203 0.000 1.118 20 A HN 0.672 nan 8.150 nan 0.000 0.400 21 F N 1.155 121.111 119.950 0.011 0.000 2.192 21 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 21 F C 2.248 178.117 175.800 0.114 0.000 1.079 21 F CA 1.782 59.838 58.000 0.094 0.000 1.303 21 F CB -0.417 38.622 39.000 0.065 0.000 1.024 21 F HN 0.764 nan 8.300 nan 0.000 0.494 22 D N -1.452 119.114 120.400 0.276 0.000 2.355 22 D HA -0.147 4.493 4.640 -0.000 0.000 0.218 22 D C 1.166 177.480 176.300 0.022 0.000 1.004 22 D CA 0.733 54.803 54.000 0.116 0.000 0.880 22 D CB -0.933 39.871 40.800 0.006 0.000 0.911 22 D HN 0.297 nan 8.370 nan 0.000 0.528 23 H N -0.126 119.017 119.070 0.121 0.000 2.547 23 H HA 0.351 4.907 4.556 -0.000 0.000 0.266 23 H C 0.205 175.667 175.328 0.222 0.000 0.988 23 H CA 0.117 56.268 56.048 0.172 0.000 1.147 23 H CB 0.228 30.124 29.762 0.224 0.000 1.365 23 H HN 0.167 nan 8.280 nan 0.000 0.589 24 I N 2.112 122.803 120.570 0.202 0.000 2.330 24 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 24 I C -0.507 175.534 176.117 -0.127 0.000 1.001 24 I CA -0.893 60.396 61.300 -0.019 0.000 1.193 24 I CB 1.009 38.879 38.000 -0.217 0.000 1.345 24 I HN -0.078 nan 8.210 nan 0.000 0.461 25 K N 6.388 126.742 120.400 -0.076 0.000 2.182 25 K HA 0.489 4.809 4.320 -0.000 0.000 0.262 25 K C -1.150 175.319 176.600 -0.218 0.000 0.957 25 K CA -0.730 55.532 56.287 -0.043 0.000 0.842 25 K CB 1.593 34.199 32.500 0.176 0.000 1.099 25 K HN 0.284 nan 8.250 nan 0.000 0.438 26 Y N 1.368 121.560 120.300 -0.181 0.000 2.360 26 Y HA 0.474 5.024 4.550 -0.000 0.000 0.337 26 Y C -0.281 175.437 175.900 -0.303 0.000 1.039 26 Y CA -0.724 57.291 58.100 -0.142 0.000 1.109 26 Y CB 1.112 39.475 38.460 -0.163 0.000 1.201 26 Y HN 0.353 nan 8.280 nan 0.000 0.458 27 F N 0.874 120.890 119.950 0.109 0.000 2.565 27 F HA 0.296 4.823 4.527 -0.000 0.000 0.313 27 F C 0.313 176.158 175.800 0.076 0.000 1.091 27 F CA -1.729 56.317 58.000 0.078 0.000 0.915 27 F CB 1.624 40.655 39.000 0.052 0.000 1.208 27 F HN 0.581 nan 8.300 nan 0.000 0.453 28 N N 1.944 120.774 118.700 0.216 0.000 2.725 28 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 28 N C 0.656 176.238 175.510 0.119 0.000 1.031 28 N CA 1.228 54.361 53.050 0.139 0.000 0.720 28 N CB -0.951 37.612 38.487 0.125 0.000 0.930 28 N HN 1.315 nan 8.380 nan 0.000 0.543 29 G N -1.201 107.658 108.800 0.098 0.000 2.198 29 G HA2 0.054 4.014 3.960 -0.000 0.000 0.260 29 G HA3 0.054 4.014 3.960 -0.000 0.000 0.260 29 G C 1.374 176.350 174.900 0.126 0.000 1.025 29 G CA 0.955 46.102 45.100 0.079 0.000 0.769 29 G HN 1.856 nan 8.290 nan 0.000 0.507 30 G N -1.242 107.677 108.800 0.198 0.000 2.147 30 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 30 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 30 G C 0.790 175.858 174.900 0.281 0.000 1.005 30 G CA 0.919 46.178 45.100 0.265 0.000 0.713 30 G HN 0.876 nan 8.290 nan 0.000 0.515 31 N N 0.260 119.113 118.700 0.255 0.000 2.457 31 N HA 0.166 4.905 4.740 -0.000 0.000 0.180 31 N C 0.729 176.407 175.510 0.280 0.000 1.050 31 N CA 1.351 54.563 53.050 0.270 0.000 0.906 31 N CB 0.247 38.816 38.487 0.137 0.000 0.968 31 N HN 0.872 nan 8.380 nan 0.000 0.445 32 E N 0.140 120.501 120.200 0.268 0.000 2.314 32 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 32 E C -1.286 175.475 176.600 0.267 0.000 0.884 32 E CA -0.803 55.719 56.400 0.203 0.000 0.753 32 E CB 1.605 31.311 29.700 0.009 0.000 1.213 32 E HN 0.119 nan 8.360 nan 0.000 0.432 33 I N -0.531 120.175 120.570 0.226 0.000 2.934 33 I HA 0.521 4.691 4.170 -0.000 0.000 0.306 33 I C -1.215 174.983 176.117 0.135 0.000 1.110 33 I CA -0.832 60.492 61.300 0.039 0.000 1.019 33 I CB 2.263 39.967 38.000 -0.494 0.000 1.227 33 I HN 0.457 nan 8.210 nan 0.000 0.434 34 Q N 3.238 123.105 119.800 0.113 0.000 2.342 34 Q HA 0.642 4.982 4.340 -0.000 0.000 0.267 34 Q C -1.649 174.400 176.000 0.081 0.000 1.038 34 Q CA -0.970 54.893 55.803 0.099 0.000 0.832 34 Q CB 2.930 31.701 28.738 0.055 0.000 1.323 34 Q HN 0.487 nan 8.270 nan 0.000 0.448 35 L N 2.156 123.458 121.223 0.133 0.000 2.322 35 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 35 L C -0.911 176.052 176.870 0.155 0.000 1.014 35 L CA -0.247 54.721 54.840 0.214 0.000 0.815 35 L CB 1.189 43.440 42.059 0.320 0.000 1.247 35 L HN 0.576 nan 8.230 nan 0.000 0.421 36 H N 2.771 122.019 119.070 0.296 0.000 2.469 36 H HA 0.707 5.263 4.556 -0.000 0.000 0.342 36 H C -0.967 174.610 175.328 0.416 0.000 1.115 36 H CA -0.570 55.674 56.048 0.326 0.000 1.204 36 H CB 2.038 31.975 29.762 0.292 0.000 1.492 36 H HN 0.427 nan 8.280 nan 0.000 0.499 37 L N 3.370 124.916 121.223 0.539 0.000 2.362 37 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 37 L C -1.132 176.117 176.870 0.631 0.000 0.998 37 L CA -0.418 54.747 54.840 0.541 0.000 0.820 37 L CB 1.270 43.632 42.059 0.505 0.000 1.270 37 L HN 0.861 nan 8.230 nan 0.000 0.415 38 D N 1.778 122.492 120.400 0.523 0.000 2.732 38 D HA 0.321 4.961 4.640 -0.000 0.000 0.292 38 D C 0.234 176.513 176.300 -0.035 0.000 1.135 38 D CA -0.246 54.014 54.000 0.432 0.000 1.071 38 D CB 0.800 41.804 40.800 0.340 0.000 1.457 38 D HN 0.556 nan 8.370 nan 0.000 0.547 39 K N -1.034 118.986 120.400 -0.634 0.000 2.362 39 K HA -0.105 4.215 4.320 -0.000 0.000 0.200 39 K C 0.976 177.062 176.600 -0.856 0.000 1.046 39 K CA 1.077 56.464 56.287 -1.500 0.000 0.952 39 K CB -0.481 31.057 32.500 -1.603 0.000 0.753 39 K HN 0.332 nan 8.250 nan 0.000 0.466 40 Y N 1.068 121.242 120.300 -0.209 0.000 2.314 40 Y HA 0.124 4.674 4.550 -0.000 0.000 0.294 40 Y C 0.981 176.882 175.900 0.001 0.000 1.119 40 Y CA 0.584 58.639 58.100 -0.074 0.000 1.179 40 Y CB 0.491 38.953 38.460 0.004 0.000 1.025 40 Y HN 0.108 nan 8.280 nan 0.000 0.541 41 T N -1.345 113.299 114.554 0.150 0.000 2.893 41 T HA 0.541 4.891 4.350 -0.000 0.000 0.337 41 T C -0.119 174.658 174.700 0.129 0.000 1.587 41 T CA -0.309 61.888 62.100 0.163 0.000 1.066 41 T CB 0.630 69.608 68.868 0.183 0.000 1.414 41 T HN 0.261 nan 8.240 nan 0.000 0.488 42 G N 0.714 109.657 108.800 0.238 0.000 2.641 42 G HA2 0.731 4.691 3.960 -0.000 0.000 0.239 42 G HA3 0.731 4.691 3.960 -0.000 0.000 0.239 42 G C -0.303 174.782 174.900 0.310 0.000 1.402 42 G CA 0.020 45.293 45.100 0.288 0.000 1.046 42 G HN 0.924 nan 8.290 nan 0.000 0.565 43 T N -3.057 111.717 114.554 0.368 0.000 2.749 43 T HA 0.645 4.995 4.350 -0.000 0.000 0.310 43 T C -0.516 174.401 174.700 0.361 0.000 1.496 43 T CA 0.552 62.890 62.100 0.398 0.000 1.006 43 T CB 1.339 70.423 68.868 0.360 0.000 1.457 43 T HN 1.819 nan 8.240 nan 0.000 0.497 44 G N 0.740 109.755 108.800 0.357 0.000 2.430 44 G HA2 0.645 4.605 3.960 -0.000 0.000 0.300 44 G HA3 0.645 4.605 3.960 -0.000 0.000 0.300 44 G C -1.969 173.138 174.900 0.345 0.000 1.330 44 G CA -0.242 45.015 45.100 0.262 0.000 0.813 44 G HN 1.156 nan 8.290 nan 0.000 0.487 45 F N -1.471 118.590 119.950 0.184 0.000 2.685 45 F HA 0.890 5.417 4.527 -0.000 0.000 0.315 45 F C -0.671 175.227 175.800 0.164 0.000 1.126 45 F CA -1.158 56.948 58.000 0.176 0.000 0.950 45 F CB 1.775 40.914 39.000 0.231 0.000 1.360 45 F HN 0.803 nan 8.300 nan 0.000 0.469 46 Q N 0.710 120.719 119.800 0.349 0.000 2.456 46 Q HA 0.630 4.970 4.340 -0.000 0.000 0.284 46 Q C -1.463 174.658 176.000 0.202 0.000 1.061 46 Q CA -1.045 54.804 55.803 0.077 0.000 0.799 46 Q CB 2.160 30.811 28.738 -0.145 0.000 1.445 46 Q HN 0.944 nan 8.270 nan 0.000 0.411 47 S N 0.576 116.286 115.700 0.018 0.000 2.576 47 S HA 0.187 4.657 4.470 -0.000 0.000 0.276 47 S C 0.559 175.067 174.600 -0.154 0.000 1.339 47 S CA -0.507 57.583 58.200 -0.183 0.000 1.039 47 S CB 1.252 64.355 63.200 -0.162 0.000 0.902 47 S HN 0.726 nan 8.310 nan 0.000 0.516 48 K N 1.849 122.140 120.400 -0.181 0.000 2.025 48 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 48 K C 1.283 177.807 176.600 -0.126 0.000 1.049 48 K CA 1.213 57.424 56.287 -0.126 0.000 0.933 48 K CB -0.634 31.790 32.500 -0.127 0.000 0.714 48 K HN 0.777 nan 8.250 nan 0.000 0.438 49 G N 0.111 108.827 108.800 -0.140 0.000 2.522 49 G HA2 0.315 4.275 3.960 -0.000 0.000 0.304 49 G HA3 0.315 4.275 3.960 -0.000 0.000 0.304 49 G C -0.821 173.866 174.900 -0.354 0.000 1.210 49 G CA -0.527 44.401 45.100 -0.287 0.000 0.960 49 G HN 0.015 nan 8.290 nan 0.000 0.497 50 S N -1.155 114.242 115.700 -0.506 0.000 2.537 50 S HA 0.682 5.152 4.470 -0.000 0.000 0.301 50 S C -1.517 172.690 174.600 -0.656 0.000 1.092 50 S CA -0.204 57.770 58.200 -0.377 0.000 1.048 50 S CB 1.165 64.242 63.200 -0.204 0.000 1.053 50 S HN 0.429 nan 8.310 nan 0.000 0.501 51 Y N 0.762 121.064 120.300 0.002 0.000 2.512 51 Y HA 0.621 5.171 4.550 -0.000 0.000 0.348 51 Y C -0.728 175.153 175.900 -0.030 0.000 0.990 51 Y CA -0.965 57.161 58.100 0.044 0.000 1.033 51 Y CB 1.330 39.920 38.460 0.216 0.000 1.259 51 Y HN 0.426 nan 8.280 nan 0.000 0.461 52 L N 4.616 125.784 121.223 -0.091 0.000 2.366 52 L HA 0.693 5.033 4.340 -0.000 0.000 0.266 52 L C -1.717 174.603 176.870 -0.917 0.000 1.010 52 L CA -0.467 53.973 54.840 -0.668 0.000 0.879 52 L CB -0.501 41.246 42.059 -0.521 0.000 1.228 52 L HN 0.573 nan 8.230 nan 0.000 0.439 53 F N 1.577 120.768 119.950 -1.266 0.000 2.183 53 F HA 0.326 4.853 4.527 -0.000 0.000 0.321 53 F C 0.682 176.044 175.800 -0.731 0.000 1.291 53 F CA 0.166 57.521 58.000 -1.075 0.000 0.923 53 F CB -1.507 37.124 39.000 -0.614 0.000 4.122 53 F HN 0.860 nan 8.300 nan 0.000 0.155 54 G N 0.090 108.286 108.800 -1.007 0.000 2.350 54 G HA2 0.381 4.341 3.960 -0.000 0.000 0.282 54 G HA3 0.381 4.341 3.960 -0.000 0.000 0.282 54 G C -2.179 172.019 174.900 -1.171 0.000 1.314 54 G CA -0.522 43.491 45.100 -1.812 0.000 0.915 54 G HN 1.350 nan 8.290 nan 0.000 0.499 55 H N -0.420 117.842 119.070 -1.347 0.000 2.646 55 H HA 0.663 5.219 4.556 -0.000 0.000 0.328 55 H C -1.292 173.538 175.328 -0.830 0.000 0.998 55 H CA -0.710 54.965 56.048 -0.623 0.000 1.225 55 H CB 0.867 30.617 29.762 -0.019 0.000 1.457 55 H HN 0.277 nan 8.280 nan 0.000 0.505 56 F N 2.608 122.536 119.950 -0.038 0.000 2.518 56 F HA 0.366 4.893 4.527 -0.000 0.000 0.323 56 F C 0.038 175.965 175.800 0.212 0.000 1.129 56 F CA -0.699 57.312 58.000 0.019 0.000 0.920 56 F CB 2.261 41.319 39.000 0.098 0.000 1.160 56 F HN 0.287 nan 8.300 nan 0.000 0.440 57 S N 4.097 120.032 115.700 0.391 0.000 2.548 57 S HA 0.819 5.289 4.470 -0.000 0.000 0.276 57 S C -1.217 173.553 174.600 0.284 0.000 1.129 57 S CA -0.461 57.973 58.200 0.391 0.000 0.931 57 S CB 1.227 64.605 63.200 0.297 0.000 1.068 57 S HN 0.707 nan 8.310 nan 0.000 0.480 58 M N 2.992 122.624 119.600 0.054 0.000 2.446 58 M HA 0.436 4.916 4.480 -0.000 0.000 0.294 58 M C -1.138 175.048 176.300 -0.189 0.000 1.158 58 M CA -0.404 54.787 55.300 -0.182 0.000 0.899 58 M CB 2.402 34.696 32.600 -0.511 0.000 1.687 58 M HN 0.637 nan 8.290 nan 0.000 0.455 59 Q N 3.247 122.835 119.800 -0.354 0.000 2.274 59 Q HA 0.618 4.958 4.340 -0.000 0.000 0.256 59 Q C -1.464 174.450 176.000 -0.142 0.000 0.927 59 Q CA 0.095 55.647 55.803 -0.418 0.000 0.939 59 Q CB 1.373 29.695 28.738 -0.692 0.000 1.201 59 Q HN 0.637 nan 8.270 nan 0.000 0.426 60 M N 2.434 122.007 119.600 -0.045 0.000 2.446 60 M HA 0.431 4.910 4.480 -0.000 0.000 0.294 60 M C -1.060 174.994 176.300 -0.409 0.000 1.158 60 M CA -0.638 54.483 55.300 -0.298 0.000 0.899 60 M CB 2.706 34.959 32.600 -0.578 0.000 1.687 60 M HN 0.231 nan 8.290 nan 0.000 0.455 61 K N 2.744 122.673 120.400 -0.785 0.000 2.413 61 K HA 0.578 4.898 4.320 -0.000 0.000 0.257 61 K C -1.347 174.863 176.600 -0.651 0.000 0.946 61 K CA -0.611 55.171 56.287 -0.841 0.000 0.823 61 K CB 1.362 33.035 32.500 -1.377 0.000 1.109 61 K HN 0.594 nan 8.250 nan 0.000 0.427 62 L N 2.830 123.706 121.223 -0.580 0.000 2.490 62 L HA 0.312 4.652 4.340 -0.000 0.000 0.245 62 L C 0.246 176.941 176.870 -0.291 0.000 1.185 62 L CA -0.650 53.854 54.840 -0.561 0.000 0.813 62 L CB 1.027 42.520 42.059 -0.943 0.000 1.233 62 L HN 0.439 nan 8.230 nan 0.000 0.489 63 V N 3.272 123.129 119.914 -0.095 0.000 2.458 63 V HA 0.060 4.180 4.120 -0.000 0.000 0.287 63 V C -1.771 174.387 176.094 0.107 0.000 1.009 63 V CA -0.906 61.430 62.300 0.059 0.000 1.091 63 V CB 0.101 32.024 31.823 0.166 0.000 0.960 63 V HN 0.633 nan 8.190 nan 0.000 0.476 64 P HA 0.434 nan 4.420 nan 0.000 0.276 64 P C 0.626 177.958 177.300 0.055 0.000 1.252 64 P CA 0.910 64.027 63.100 0.029 0.000 0.802 64 P CB 1.064 32.750 31.700 -0.023 0.000 1.035 65 G N 0.929 109.750 108.800 0.035 0.000 2.528 65 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.262 65 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.262 65 G C -0.525 174.390 174.900 0.025 0.000 1.200 65 G CA 0.222 45.337 45.100 0.024 0.000 0.951 65 G HN 0.709 nan 8.290 nan 0.000 0.566 66 D N 1.285 121.705 120.400 0.034 0.000 2.339 66 D HA 0.460 5.100 4.640 -0.000 0.000 0.256 66 D C 1.332 177.686 176.300 0.090 0.000 1.214 66 D CA 0.740 54.755 54.000 0.024 0.000 0.877 66 D CB 0.450 41.269 40.800 0.031 0.000 1.111 66 D HN 0.905 nan 8.370 nan 0.000 0.478 67 S N 2.040 117.688 115.700 -0.088 0.000 2.846 67 S HA 0.414 4.884 4.470 -0.000 0.000 0.249 67 S C 0.541 174.865 174.600 -0.461 0.000 1.028 67 S CA -0.569 57.494 58.200 -0.229 0.000 1.043 67 S CB 0.374 63.474 63.200 -0.167 0.000 0.990 67 S HN 0.486 nan 8.310 nan 0.000 0.564 68 A N 1.007 123.591 122.820 -0.394 0.000 2.511 68 A HA 0.564 4.884 4.320 -0.000 0.000 0.242 68 A C 1.591 178.856 177.584 -0.531 0.000 1.069 68 A CA 0.412 52.202 52.037 -0.413 0.000 0.763 68 A CB -0.928 17.894 19.000 -0.297 0.000 1.001 68 A HN 1.689 nan 8.150 nan 0.000 0.498 69 G N 1.475 109.971 108.800 -0.506 0.000 2.179 69 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 69 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 69 G C 0.582 175.111 174.900 -0.619 0.000 0.977 69 G CA 1.294 46.070 45.100 -0.540 0.000 0.641 69 G HN 2.156 nan 8.290 nan 0.000 0.533 70 T N -1.879 112.286 114.554 -0.649 0.000 2.928 70 T HA 0.717 5.067 4.350 -0.000 0.000 0.284 70 T C -0.295 174.051 174.700 -0.590 0.000 1.008 70 T CA -0.334 61.404 62.100 -0.604 0.000 1.057 70 T CB 2.779 71.304 68.868 -0.572 0.000 1.018 70 T HN 0.869 nan 8.240 nan 0.000 0.493 71 V N 2.423 121.915 119.914 -0.704 0.000 2.577 71 V HA 0.498 4.617 4.120 -0.000 0.000 0.303 71 V C -0.050 175.765 176.094 -0.464 0.000 1.042 71 V CA -0.806 61.061 62.300 -0.723 0.000 0.872 71 V CB 2.067 33.071 31.823 -1.366 0.000 0.998 71 V HN 1.160 nan 8.190 nan 0.000 0.423 72 T N 4.266 118.807 114.554 -0.020 0.000 2.771 72 T HA 0.766 5.116 4.350 -0.000 0.000 0.281 72 T C -0.053 174.919 174.700 0.454 0.000 0.982 72 T CA -0.286 61.941 62.100 0.210 0.000 0.978 72 T CB 1.548 70.488 68.868 0.120 0.000 0.930 72 T HN 0.938 nan 8.240 nan 0.000 0.447 73 A N 3.045 126.221 122.820 0.593 0.000 2.365 73 A HA 0.850 5.170 4.320 -0.000 0.000 0.318 73 A C -1.406 176.645 177.584 0.777 0.000 1.091 73 A CA -0.713 51.749 52.037 0.710 0.000 0.763 73 A CB 1.106 20.578 19.000 0.786 0.000 1.248 73 A HN 0.738 nan 8.150 nan 0.000 0.442 74 F N 3.580 123.898 119.950 0.615 0.000 2.579 74 F HA 0.692 5.219 4.527 -0.000 0.000 0.325 74 F C -1.421 174.738 175.800 0.598 0.000 1.162 74 F CA -1.409 56.879 58.000 0.480 0.000 0.946 74 F CB 1.151 40.374 39.000 0.372 0.000 1.211 74 F HN 0.709 nan 8.300 nan 0.000 0.447 75 Y N 4.145 124.445 120.300 0.000 0.000 2.656 75 Y HA 0.782 5.332 4.550 -0.000 0.000 0.334 75 Y C -2.436 173.412 175.900 -0.087 0.000 1.179 75 Y CA -1.935 56.109 58.100 -0.095 0.000 1.050 75 Y CB 0.982 39.472 38.460 0.050 0.000 1.308 75 Y HN 0.422 nan 8.280 nan 0.000 0.456 76 L N 2.401 123.581 121.223 -0.071 0.000 2.325 76 L HA 0.810 5.150 4.340 -0.000 0.000 0.278 76 L C -0.164 176.719 176.870 0.022 0.000 1.023 76 L CA -0.244 54.510 54.840 -0.144 0.000 0.811 76 L CB 1.986 43.792 42.059 -0.421 0.000 1.249 76 L HN 0.795 nan 8.230 nan 0.000 0.431 77 S N 0.432 116.206 115.700 0.123 0.000 2.535 77 S HA 0.629 5.099 4.470 -0.000 0.000 0.272 77 S C -0.652 174.027 174.600 0.131 0.000 1.149 77 S CA -0.577 57.697 58.200 0.124 0.000 0.888 77 S CB 1.237 64.558 63.200 0.202 0.000 1.110 77 S HN 0.709 nan 8.310 nan 0.000 0.463 78 S N 3.267 118.999 115.700 0.053 0.000 2.624 78 S HA 0.430 4.900 4.470 -0.000 0.000 0.263 78 S C 0.342 174.985 174.600 0.072 0.000 1.287 78 S CA -0.198 58.035 58.200 0.056 0.000 0.990 78 S CB 0.859 64.070 63.200 0.018 0.000 0.950 78 S HN 0.744 nan 8.310 nan 0.000 0.561 79 Q N 0.191 120.013 119.800 0.036 0.000 2.217 79 Q HA 0.237 4.577 4.340 -0.000 0.000 0.217 79 Q C 0.116 176.096 176.000 -0.034 0.000 0.844 79 Q CA -0.082 55.719 55.803 -0.005 0.000 0.957 79 Q CB 0.069 28.818 28.738 0.017 0.000 1.127 79 Q HN 0.924 nan 8.270 nan 0.000 0.503 80 N N -0.793 117.901 118.700 -0.009 0.000 2.408 80 N HA 0.239 4.979 4.740 -0.000 0.000 0.260 80 N C -0.029 175.471 175.510 -0.017 0.000 1.242 80 N CA -0.397 52.644 53.050 -0.014 0.000 0.959 80 N CB 0.748 39.233 38.487 -0.003 0.000 1.201 80 N HN -0.047 nan 8.380 nan 0.000 0.511 81 S N -0.335 115.354 115.700 -0.020 0.000 2.579 81 S HA 0.037 4.507 4.470 -0.000 0.000 0.275 81 S C 0.053 174.676 174.600 0.039 0.000 1.345 81 S CA -0.353 57.840 58.200 -0.012 0.000 1.031 81 S CB -0.145 63.046 63.200 -0.015 0.000 0.892 81 S HN 0.821 nan 8.310 nan 0.000 0.529 82 E N 1.128 121.377 120.200 0.082 0.000 2.298 82 E HA -0.176 4.174 4.350 -0.000 0.000 0.235 82 E C -0.137 176.533 176.600 0.116 0.000 1.167 82 E CA 0.710 57.170 56.400 0.100 0.000 0.708 82 E CB -1.961 27.777 29.700 0.062 0.000 1.236 82 E HN 0.912 nan 8.360 nan 0.000 0.386 83 H N 0.097 119.146 119.070 -0.036 0.000 2.505 83 H HA 0.471 5.027 4.556 -0.000 0.000 0.355 83 H C -0.176 175.123 175.328 -0.049 0.000 1.179 83 H CA -0.296 55.712 56.048 -0.067 0.000 1.343 83 H CB 0.996 30.681 29.762 -0.128 0.000 1.501 83 H HN -0.095 nan 8.280 nan 0.000 0.569 84 D N 0.702 120.950 120.400 -0.253 0.000 2.198 84 D HA 0.352 4.992 4.640 -0.000 0.000 0.247 84 D C -0.304 175.768 176.300 -0.379 0.000 1.010 84 D CA -0.358 53.453 54.000 -0.314 0.000 0.880 84 D CB 2.277 42.945 40.800 -0.219 0.000 1.209 84 D HN 0.706 nan 8.370 nan 0.000 0.451 85 E N 1.180 121.167 120.200 -0.355 0.000 2.378 85 E HA 0.422 4.772 4.350 -0.000 0.000 0.283 85 E C -1.665 174.818 176.600 -0.195 0.000 0.979 85 E CA -0.548 55.698 56.400 -0.257 0.000 0.795 85 E CB 1.443 30.945 29.700 -0.330 0.000 1.221 85 E HN 0.312 nan 8.360 nan 0.000 0.428 86 I N 3.551 124.003 120.570 -0.197 0.000 2.439 86 I HA 0.389 4.559 4.170 -0.000 0.000 0.285 86 I C -1.042 175.074 176.117 -0.002 0.000 1.021 86 I CA -0.740 60.453 61.300 -0.178 0.000 1.091 86 I CB 1.615 39.338 38.000 -0.461 0.000 1.242 86 I HN 0.352 nan 8.210 nan 0.000 0.439 87 D N 6.129 126.615 120.400 0.142 0.000 2.498 87 D HA 0.463 5.103 4.640 -0.000 0.000 0.247 87 D C -1.057 175.354 176.300 0.185 0.000 1.070 87 D CA -0.220 53.893 54.000 0.188 0.000 0.842 87 D CB 2.685 43.547 40.800 0.103 0.000 1.361 87 D HN 0.112 nan 8.370 nan 0.000 0.484 88 F N 1.002 121.087 119.950 0.225 0.000 2.444 88 F HA 0.295 4.822 4.527 -0.000 0.000 0.342 88 F C 0.623 176.476 175.800 0.089 0.000 1.121 88 F CA -0.538 57.533 58.000 0.118 0.000 0.997 88 F CB 1.682 40.792 39.000 0.184 0.000 1.130 88 F HN 0.005 nan 8.300 nan 0.000 0.454 89 E N 3.691 123.952 120.200 0.102 0.000 2.244 89 E HA 0.334 4.684 4.350 -0.000 0.000 0.260 89 E C -1.511 175.075 176.600 -0.023 0.000 0.884 89 E CA -0.686 55.808 56.400 0.156 0.000 0.777 89 E CB 1.710 31.553 29.700 0.239 0.000 1.197 89 E HN 0.316 nan 8.360 nan 0.000 0.416 90 F N 3.177 123.209 119.950 0.137 0.000 2.391 90 F HA 0.293 4.820 4.527 -0.000 0.000 0.359 90 F C 0.072 175.945 175.800 0.121 0.000 1.122 90 F CA -0.695 57.394 58.000 0.147 0.000 1.120 90 F CB 0.562 39.589 39.000 0.045 0.000 1.142 90 F HN 0.202 nan 8.300 nan 0.000 0.483 91 L N 4.232 125.575 121.223 0.199 0.000 2.265 91 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 91 L C 0.814 177.448 176.870 -0.393 0.000 1.033 91 L CA -0.654 54.107 54.840 -0.130 0.000 0.814 91 L CB 0.726 42.708 42.059 -0.129 0.000 1.203 91 L HN 0.737 nan 8.230 nan 0.000 0.423 92 G N 2.259 110.680 108.800 -0.631 0.000 2.588 92 G HA2 0.265 4.225 3.960 -0.000 0.000 0.278 92 G HA3 0.265 4.225 3.960 -0.000 0.000 0.278 92 G C -0.597 173.889 174.900 -0.690 0.000 1.307 92 G CA -0.234 44.226 45.100 -1.067 0.000 1.016 92 G HN 0.580 nan 8.290 nan 0.000 0.503 93 N N -1.677 116.669 118.700 -0.590 0.000 2.823 93 N HA 0.208 4.948 4.740 -0.000 0.000 0.251 93 N C -0.444 174.920 175.510 -0.243 0.000 1.392 93 N CA -0.741 52.099 53.050 -0.350 0.000 0.864 93 N CB 1.645 39.962 38.487 -0.284 0.000 1.481 93 N HN 0.387 nan 8.380 nan 0.000 0.508 94 R N 0.306 120.701 120.500 -0.175 0.000 2.758 94 R HA 0.090 4.430 4.340 -0.000 0.000 0.263 94 R C -0.101 176.144 176.300 -0.092 0.000 1.010 94 R CA 0.269 56.298 56.100 -0.118 0.000 1.114 94 R CB -0.391 29.853 30.300 -0.094 0.000 0.985 94 R HN 0.526 nan 8.270 nan 0.000 0.439 95 T N 1.093 115.611 114.554 -0.060 0.000 2.933 95 T HA 0.077 4.427 4.350 -0.000 0.000 0.306 95 T C 1.386 176.061 174.700 -0.040 0.000 1.045 95 T CA 1.094 63.170 62.100 -0.039 0.000 1.143 95 T CB 0.313 69.166 68.868 -0.025 0.000 1.003 95 T HN 0.797 nan 8.240 nan 0.000 0.540 96 G N 2.244 111.025 108.800 -0.032 0.000 2.196 96 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.268 96 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.268 96 G C 0.095 174.964 174.900 -0.052 0.000 0.975 96 G CA 0.015 45.096 45.100 -0.033 0.000 0.648 96 G HN 0.671 nan 8.290 nan 0.000 0.538 97 Q N 0.460 120.218 119.800 -0.070 0.000 2.235 97 Q HA 0.493 4.833 4.340 -0.000 0.000 0.256 97 Q C -2.352 173.580 176.000 -0.113 0.000 0.951 97 Q CA -1.923 53.822 55.803 -0.095 0.000 0.890 97 Q CB 1.983 30.665 28.738 -0.094 0.000 1.279 97 Q HN 0.309 nan 8.270 nan 0.000 0.444 98 P HA 0.107 nan 4.420 nan 0.000 0.276 98 P C -0.705 176.570 177.300 -0.042 0.000 1.230 98 P CA -0.229 62.772 63.100 -0.165 0.000 0.776 98 P CB 0.339 31.726 31.700 -0.521 0.000 0.888 99 Y N 1.892 122.164 120.300 -0.046 0.000 2.683 99 Y HA 0.021 4.570 4.550 -0.000 0.000 0.340 99 Y C 1.263 177.250 175.900 0.146 0.000 1.245 99 Y CA 0.929 59.046 58.100 0.029 0.000 1.485 99 Y CB 0.162 38.638 38.460 0.026 0.000 1.328 99 Y HN 0.233 nan 8.280 nan 0.000 0.603 100 I N 4.338 125.079 120.570 0.286 0.000 2.460 100 I HA 0.180 4.350 4.170 -0.000 0.000 0.298 100 I C -1.088 175.136 176.117 0.179 0.000 0.989 100 I CA -1.018 60.426 61.300 0.240 0.000 1.173 100 I CB 1.589 39.667 38.000 0.131 0.000 1.338 100 I HN 0.309 nan 8.210 nan 0.000 0.456 101 L N 6.773 128.046 121.223 0.083 0.000 2.262 101 L HA 0.375 4.715 4.340 -0.000 0.000 0.288 101 L C -0.356 176.477 176.870 -0.061 0.000 1.035 101 L CA 0.080 54.861 54.840 -0.099 0.000 0.820 101 L CB 1.079 43.069 42.059 -0.115 0.000 1.204 101 L HN 0.591 nan 8.230 nan 0.000 0.424 102 Q N 3.193 122.951 119.800 -0.070 0.000 2.257 102 Q HA 0.562 4.902 4.340 -0.000 0.000 0.255 102 Q C -0.733 175.197 176.000 -0.116 0.000 0.920 102 Q CA -0.494 55.284 55.803 -0.041 0.000 0.927 102 Q CB 1.054 29.816 28.738 0.040 0.000 1.229 102 Q HN 0.793 nan 8.270 nan 0.000 0.433 103 T N 1.076 115.505 114.554 -0.208 0.000 2.940 103 T HA 0.606 4.956 4.350 -0.000 0.000 0.288 103 T C -0.548 173.973 174.700 -0.298 0.000 1.033 103 T CA -0.824 61.048 62.100 -0.380 0.000 1.033 103 T CB 1.533 69.872 68.868 -0.883 0.000 1.079 103 T HN 0.744 nan 8.240 nan 0.000 0.496 104 N N -0.284 118.263 118.700 -0.256 0.000 2.484 104 N HA 0.548 5.287 4.740 -0.000 0.000 0.269 104 N C -2.125 173.288 175.510 -0.162 0.000 1.237 104 N CA -0.807 52.102 53.050 -0.234 0.000 0.838 104 N CB 2.291 40.694 38.487 -0.141 0.000 1.593 104 N HN 0.521 nan 8.380 nan 0.000 0.485 105 V N 2.460 122.167 119.914 -0.345 0.000 2.577 105 V HA 0.539 4.659 4.120 -0.000 0.000 0.303 105 V C -1.145 174.674 176.094 -0.458 0.000 1.042 105 V CA -0.548 61.521 62.300 -0.385 0.000 0.872 105 V CB 1.101 32.473 31.823 -0.750 0.000 0.998 105 V HN 0.487 nan 8.190 nan 0.000 0.423 106 F N 2.467 122.170 119.950 -0.413 0.000 2.443 106 F HA 0.711 5.238 4.527 -0.000 0.000 0.335 106 F C 0.640 176.212 175.800 -0.380 0.000 1.104 106 F CA -0.465 57.298 58.000 -0.394 0.000 1.013 106 F CB 2.263 40.952 39.000 -0.519 0.000 1.136 106 F HN 0.519 nan 8.300 nan 0.000 0.470 107 T N -0.979 113.519 114.554 -0.093 0.000 2.881 107 T HA 0.539 4.889 4.350 -0.000 0.000 0.291 107 T C 0.307 175.022 174.700 0.024 0.000 0.990 107 T CA -0.608 61.473 62.100 -0.032 0.000 0.976 107 T CB 1.260 70.160 68.868 0.053 0.000 0.970 107 T HN 1.174 nan 8.240 nan 0.000 0.438 108 G N 1.453 110.273 108.800 0.034 0.000 2.305 108 G HA2 0.154 4.114 3.960 -0.000 0.000 0.287 108 G HA3 0.154 4.114 3.960 -0.000 0.000 0.287 108 G C 1.230 176.178 174.900 0.080 0.000 1.036 108 G CA 0.674 45.815 45.100 0.067 0.000 0.887 108 G HN 2.481 nan 8.290 nan 0.000 0.505 109 G N -1.270 107.584 108.800 0.089 0.000 2.199 109 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.254 109 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.254 109 G C 0.432 175.479 174.900 0.244 0.000 0.982 109 G CA 1.126 46.352 45.100 0.209 0.000 0.632 109 G HN 1.693 nan 8.290 nan 0.000 0.529 110 K N 1.335 121.812 120.400 0.129 0.000 2.293 110 K HA 0.699 5.019 4.320 -0.000 0.000 0.267 110 K C 1.078 177.537 176.600 -0.235 0.000 1.010 110 K CA 0.264 56.563 56.287 0.019 0.000 0.875 110 K CB 0.854 33.357 32.500 0.005 0.000 1.106 110 K HN 0.304 nan 8.250 nan 0.000 0.450 111 G N 1.637 110.044 108.800 -0.655 0.000 3.223 111 G HA2 0.144 4.104 3.960 -0.000 0.000 0.198 111 G HA3 0.144 4.104 3.960 -0.000 0.000 0.198 111 G C -0.736 173.747 174.900 -0.696 0.000 1.980 111 G CA -0.107 44.174 45.100 -1.366 0.000 0.828 111 G HN 0.764 nan 8.290 nan 0.000 0.680 112 D N -0.327 119.703 120.400 -0.618 0.000 2.837 112 D HA -0.128 4.512 4.640 -0.000 0.000 0.230 112 D C 0.507 176.618 176.300 -0.315 0.000 1.152 112 D CA 0.681 54.506 54.000 -0.291 0.000 0.736 112 D CB -0.621 40.115 40.800 -0.108 0.000 1.084 112 D HN 0.418 nan 8.370 nan 0.000 0.429 113 R N 0.489 120.601 120.500 -0.646 0.000 3.130 113 R HA 0.187 4.527 4.340 -0.000 0.000 0.348 113 R C -0.111 175.755 176.300 -0.724 0.000 1.241 113 R CA -0.447 54.910 56.100 -1.238 0.000 1.141 113 R CB 0.507 30.059 30.300 -1.247 0.000 1.453 113 R HN 0.087 nan 8.270 nan 0.000 0.590 114 E N 1.759 121.807 120.200 -0.252 0.000 2.360 114 E HA 0.040 4.390 4.350 -0.000 0.000 0.269 114 E C -0.291 176.434 176.600 0.208 0.000 1.022 114 E CA 0.487 56.875 56.400 -0.019 0.000 0.887 114 E CB 0.713 30.433 29.700 0.033 0.000 0.990 114 E HN 0.127 nan 8.360 nan 0.000 0.426 115 Q N 2.248 122.101 119.800 0.088 0.000 2.375 115 Q HA 0.560 4.900 4.340 -0.000 0.000 0.271 115 Q C -0.638 175.412 176.000 0.083 0.000 1.074 115 Q CA -0.840 55.033 55.803 0.117 0.000 0.808 115 Q CB 2.546 31.295 28.738 0.017 0.000 1.327 115 Q HN 0.293 nan 8.270 nan 0.000 0.441 116 R N 1.832 122.408 120.500 0.126 0.000 2.561 116 R HA 0.620 4.960 4.340 -0.000 0.000 0.297 116 R C -0.624 175.691 176.300 0.025 0.000 0.969 116 R CA -0.471 55.668 56.100 0.065 0.000 0.879 116 R CB 1.534 31.880 30.300 0.076 0.000 1.178 116 R HN 0.635 nan 8.270 nan 0.000 0.445 117 I N -1.708 118.882 120.570 0.034 0.000 2.892 117 I HA 0.542 4.712 4.170 -0.000 0.000 0.306 117 I C -1.031 175.150 176.117 0.107 0.000 1.078 117 I CA -1.200 60.147 61.300 0.078 0.000 1.032 117 I CB 1.465 39.585 38.000 0.200 0.000 1.229 117 I HN 0.291 nan 8.210 nan 0.000 0.435 118 Y N 2.909 123.333 120.300 0.207 0.000 2.316 118 Y HA 0.628 5.178 4.550 -0.000 0.000 0.324 118 Y C 0.190 176.179 175.900 0.150 0.000 1.267 118 Y CA -1.051 57.153 58.100 0.174 0.000 1.311 118 Y CB 0.971 39.559 38.460 0.212 0.000 1.267 118 Y HN 0.409 nan 8.280 nan 0.000 0.516 119 L N 0.463 121.727 121.223 0.068 0.000 2.358 119 L HA 0.245 4.585 4.340 -0.000 0.000 0.268 119 L C -0.134 176.520 176.870 -0.360 0.000 1.032 119 L CA -0.743 53.783 54.840 -0.524 0.000 0.805 119 L CB 1.085 42.447 42.059 -1.162 0.000 1.253 119 L HN 0.868 nan 8.230 nan 0.000 0.452 120 W N 1.042 122.049 121.300 -0.488 0.000 3.151 120 W HA 0.485 5.145 4.660 -0.000 0.000 0.424 120 W C -0.622 175.905 176.519 0.015 0.000 1.012 120 W CA -0.917 56.328 57.345 -0.167 0.000 2.018 120 W CB -0.510 28.789 29.460 -0.268 0.000 1.087 120 W HN 0.201 nan 8.180 nan 0.000 0.740 121 F N -2.036 117.805 119.950 -0.182 0.000 2.807 121 F HA 0.355 4.882 4.527 -0.000 0.000 0.316 121 F C -1.039 174.668 175.800 -0.154 0.000 1.162 121 F CA -2.061 55.851 58.000 -0.147 0.000 0.910 121 F CB 0.671 39.512 39.000 -0.265 0.000 1.314 121 F HN -0.253 nan 8.300 nan 0.000 0.454 122 D N 3.007 123.506 120.400 0.166 0.000 2.365 122 D HA 0.330 4.970 4.640 -0.000 0.000 0.237 122 D C -1.686 174.715 176.300 0.168 0.000 1.190 122 D CA -2.457 51.589 54.000 0.076 0.000 0.867 122 D CB 1.366 42.204 40.800 0.065 0.000 1.050 122 D HN 0.320 nan 8.370 nan 0.000 0.491 123 P HA -0.087 nan 4.420 nan 0.000 0.234 123 P C 1.048 178.264 177.300 -0.140 0.000 1.167 123 P CA 0.817 63.944 63.100 0.045 0.000 0.763 123 P CB 0.015 31.603 31.700 -0.188 0.000 0.835 124 T N -3.818 110.659 114.554 -0.127 0.000 3.057 124 T HA 0.066 4.416 4.350 -0.000 0.000 0.254 124 T C 1.858 176.473 174.700 -0.142 0.000 1.094 124 T CA 0.289 62.291 62.100 -0.163 0.000 1.088 124 T CB -0.294 68.532 68.868 -0.071 0.000 0.934 124 T HN 0.082 nan 8.240 nan 0.000 0.497 125 K N 0.929 121.290 120.400 -0.065 0.000 2.031 125 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 125 K C 0.822 177.361 176.600 -0.101 0.000 1.049 125 K CA 1.137 57.394 56.287 -0.050 0.000 0.939 125 K CB 0.183 32.696 32.500 0.022 0.000 0.717 125 K HN 0.400 nan 8.250 nan 0.000 0.438 126 E N -1.522 118.610 120.200 -0.113 0.000 2.458 126 E HA 0.280 4.630 4.350 -0.000 0.000 0.278 126 E C -1.607 174.821 176.600 -0.287 0.000 1.004 126 E CA -0.806 55.483 56.400 -0.185 0.000 0.823 126 E CB 0.706 30.310 29.700 -0.161 0.000 1.396 126 E HN 0.008 nan 8.360 nan 0.000 0.463 127 F N 1.971 121.736 119.950 -0.309 0.000 2.427 127 F HA 0.345 4.872 4.527 -0.000 0.000 0.352 127 F C 0.649 176.103 175.800 -0.577 0.000 1.100 127 F CA 0.375 58.157 58.000 -0.363 0.000 1.191 127 F CB 0.697 39.463 39.000 -0.390 0.000 1.128 127 F HN 0.231 nan 8.300 nan 0.000 0.533 128 H N 2.038 120.962 119.070 -0.242 0.000 2.797 128 H HA 0.266 4.822 4.556 -0.000 0.000 0.372 128 H C -1.193 173.834 175.328 -0.501 0.000 1.168 128 H CA -0.835 54.961 56.048 -0.422 0.000 1.163 128 H CB 1.831 31.204 29.762 -0.649 0.000 1.778 128 H HN 0.447 nan 8.280 nan 0.000 0.551 129 Y N 0.802 120.918 120.300 -0.306 0.000 2.304 129 Y HA 0.162 4.712 4.550 -0.000 0.000 0.328 129 Y C -0.468 175.167 175.900 -0.443 0.000 1.123 129 Y CA 0.004 57.963 58.100 -0.235 0.000 1.218 129 Y CB 0.638 39.054 38.460 -0.073 0.000 1.207 129 Y HN 0.379 nan 8.280 nan 0.000 0.495 130 Y N 1.202 121.634 120.300 0.220 0.000 2.346 130 Y HA 0.532 5.082 4.550 -0.000 0.000 0.332 130 Y C -0.335 175.750 175.900 0.307 0.000 0.985 130 Y CA -0.856 57.324 58.100 0.133 0.000 1.112 130 Y CB 1.747 40.105 38.460 -0.170 0.000 1.170 130 Y HN 0.549 nan 8.280 nan 0.000 0.447 131 S N 0.954 117.006 115.700 0.587 0.000 2.651 131 S HA 0.900 5.370 4.470 -0.000 0.000 0.279 131 S C -1.432 173.583 174.600 0.691 0.000 1.148 131 S CA -0.982 57.605 58.200 0.645 0.000 0.837 131 S CB 2.134 65.652 63.200 0.530 0.000 1.138 131 S HN 0.248 nan 8.310 nan 0.000 0.478 132 V N 1.419 121.673 119.914 0.568 0.000 2.638 132 V HA 0.581 4.701 4.120 -0.000 0.000 0.306 132 V C -1.215 175.169 176.094 0.483 0.000 1.052 132 V CA -0.603 61.927 62.300 0.383 0.000 0.885 132 V CB 1.543 33.472 31.823 0.176 0.000 0.999 132 V HN 0.841 nan 8.190 nan 0.000 0.424 133 L N 5.051 126.506 121.223 0.387 0.000 2.296 133 L HA 0.705 5.045 4.340 -0.000 0.000 0.286 133 L C -1.502 175.586 176.870 0.364 0.000 1.023 133 L CA -0.014 55.026 54.840 0.333 0.000 0.812 133 L CB 1.321 43.551 42.059 0.286 0.000 1.223 133 L HN 0.790 nan 8.230 nan 0.000 0.421 134 W N 7.326 128.679 121.300 0.089 0.000 2.587 134 W HA 0.497 5.157 4.660 -0.000 0.000 0.324 134 W C -1.098 175.537 176.519 0.193 0.000 1.008 134 W CA -0.992 56.467 57.345 0.191 0.000 1.265 134 W CB 1.045 30.622 29.460 0.194 0.000 1.328 134 W HN 0.714 nan 8.180 nan 0.000 0.432 135 N N 3.230 122.161 118.700 0.385 0.000 3.167 135 N HA 0.379 5.119 4.740 -0.000 0.000 0.323 135 N C 0.240 175.777 175.510 0.044 0.000 1.478 135 N CA -0.755 52.296 53.050 0.001 0.000 0.753 135 N CB 0.489 39.082 38.487 0.177 0.000 1.721 135 N HN 0.294 nan 8.380 nan 0.000 0.618 136 M N -1.007 118.325 119.600 -0.447 0.000 2.476 136 M HA 0.200 4.680 4.480 -0.000 0.000 0.262 136 M C 0.146 176.169 176.300 -0.461 0.000 1.079 136 M CA 1.400 56.460 55.300 -0.399 0.000 1.104 136 M CB -0.262 31.935 32.600 -0.671 0.000 1.409 136 M HN 0.586 nan 8.290 nan 0.000 0.467 137 Y N -0.642 119.624 120.300 -0.057 0.000 2.479 137 Y HA 0.308 4.858 4.550 -0.000 0.000 0.283 137 Y C 0.736 176.580 175.900 -0.094 0.000 1.109 137 Y CA 0.099 58.127 58.100 -0.120 0.000 1.239 137 Y CB 0.020 38.474 38.460 -0.009 0.000 1.108 137 Y HN 0.215 nan 8.280 nan 0.000 0.548 138 M N -1.484 118.347 119.600 0.385 0.000 2.833 138 M HA 0.516 4.996 4.480 -0.000 0.000 0.270 138 M C -2.165 174.587 176.300 0.754 0.000 1.209 138 M CA -0.805 54.817 55.300 0.537 0.000 0.826 138 M CB 2.298 35.121 32.600 0.371 0.000 1.657 138 M HN -0.192 nan 8.290 nan 0.000 0.492 139 I N 2.038 123.024 120.570 0.692 0.000 2.436 139 I HA 0.633 4.803 4.170 -0.000 0.000 0.289 139 I C -1.057 175.300 176.117 0.399 0.000 1.010 139 I CA -1.103 60.480 61.300 0.472 0.000 1.098 139 I CB 2.189 40.363 38.000 0.289 0.000 1.266 139 I HN 0.465 nan 8.210 nan 0.000 0.434 140 V N 6.194 126.295 119.914 0.312 0.000 2.495 140 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 140 V C -0.624 175.649 176.094 0.299 0.000 1.031 140 V CA -0.665 61.847 62.300 0.354 0.000 0.871 140 V CB 1.623 33.643 31.823 0.329 0.000 0.988 140 V HN 0.342 nan 8.190 nan 0.000 0.432 141 F N 4.852 124.963 119.950 0.267 0.000 2.415 141 F HA 0.750 5.276 4.527 -0.000 0.000 0.348 141 F C -0.175 175.879 175.800 0.423 0.000 1.119 141 F CA -0.638 57.547 58.000 0.308 0.000 1.069 141 F CB 1.428 40.452 39.000 0.040 0.000 1.124 141 F HN 0.203 nan 8.300 nan 0.000 0.472 142 L N 3.789 125.452 121.223 0.733 0.000 2.386 142 L HA 0.688 5.028 4.340 -0.000 0.000 0.271 142 L C -0.905 176.343 176.870 0.629 0.000 0.993 142 L CA -0.720 54.476 54.840 0.594 0.000 0.819 142 L CB 2.120 44.460 42.059 0.469 0.000 1.294 142 L HN 0.234 nan 8.230 nan 0.000 0.414 143 V N 2.713 122.962 119.914 0.557 0.000 2.357 143 V HA 0.370 4.490 4.120 -0.000 0.000 0.284 143 V C -0.019 176.302 176.094 0.378 0.000 1.018 143 V CA -0.478 62.073 62.300 0.418 0.000 0.841 143 V CB 0.946 33.069 31.823 0.499 0.000 0.991 143 V HN 0.900 nan 8.190 nan 0.000 0.437 144 D N 4.294 124.818 120.400 0.207 0.000 3.899 144 D HA -0.283 4.357 4.640 -0.000 0.000 0.146 144 D C 0.840 177.267 176.300 0.212 0.000 0.820 144 D CA 2.287 56.414 54.000 0.212 0.000 1.056 144 D CB -0.358 40.577 40.800 0.226 0.000 0.474 144 D HN 0.910 nan 8.370 nan 0.000 0.457 145 D N 0.552 121.068 120.400 0.193 0.000 2.349 145 D HA 0.215 4.855 4.640 -0.000 0.000 0.214 145 D C 0.329 176.745 176.300 0.194 0.000 1.063 145 D CA -0.096 53.999 54.000 0.160 0.000 0.847 145 D CB 0.072 40.925 40.800 0.088 0.000 0.933 145 D HN 0.153 nan 8.370 nan 0.000 0.513 146 V N 2.286 122.360 119.914 0.268 0.000 2.406 146 V HA 0.302 4.422 4.120 -0.000 0.000 0.272 146 V C -2.249 174.033 176.094 0.315 0.000 1.043 146 V CA -1.727 60.718 62.300 0.242 0.000 0.915 146 V CB 1.396 33.344 31.823 0.209 0.000 0.988 146 V HN -0.008 nan 8.190 nan 0.000 0.466 147 P HA 0.248 nan 4.420 nan 0.000 0.276 147 P C 0.585 178.057 177.300 0.286 0.000 1.243 147 P CA -0.024 63.242 63.100 0.277 0.000 0.768 147 P CB 0.639 32.450 31.700 0.184 0.000 0.856 148 I N 0.769 121.549 120.570 0.349 0.000 4.070 148 I HA 0.413 4.583 4.170 -0.000 0.000 0.328 148 I C 0.625 176.865 176.117 0.205 0.000 1.298 148 I CA 0.098 61.580 61.300 0.304 0.000 1.173 148 I CB 0.319 38.542 38.000 0.372 0.000 1.051 148 I HN 0.157 nan 8.210 nan 0.000 0.409 149 R N 0.685 121.329 120.500 0.240 0.000 2.644 149 R HA 0.636 4.976 4.340 -0.000 0.000 0.257 149 R C -2.362 174.149 176.300 0.351 0.000 1.082 149 R CA -0.573 55.645 56.100 0.198 0.000 0.927 149 R CB 2.709 32.960 30.300 -0.082 0.000 1.258 149 R HN -0.032 nan 8.270 nan 0.000 0.459 150 V N 5.158 125.267 119.914 0.326 0.000 2.638 150 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 150 V C -1.766 174.588 176.094 0.434 0.000 1.052 150 V CA -0.597 61.931 62.300 0.379 0.000 0.885 150 V CB 1.759 33.742 31.823 0.268 0.000 0.999 150 V HN 0.684 nan 8.190 nan 0.000 0.424 151 F N 7.027 127.187 119.950 0.351 0.000 2.382 151 F HA 0.598 5.125 4.527 -0.000 0.000 0.361 151 F C 0.125 176.180 175.800 0.425 0.000 1.109 151 F CA -0.569 57.639 58.000 0.346 0.000 1.031 151 F CB 1.077 40.283 39.000 0.343 0.000 1.234 151 F HN 0.430 nan 8.300 nan 0.000 0.445 152 K N 3.175 123.500 120.400 -0.125 0.000 2.098 152 K HA 0.184 4.504 4.320 -0.000 0.000 0.261 152 K C -0.305 176.104 176.600 -0.317 0.000 0.987 152 K CA -0.993 55.240 56.287 -0.090 0.000 0.916 152 K CB 0.776 33.242 32.500 -0.057 0.000 1.039 152 K HN 0.434 nan 8.250 nan 0.000 0.455 153 N N 1.778 120.157 118.700 -0.535 0.000 2.402 153 N HA 0.023 4.763 4.740 -0.000 0.000 0.259 153 N C -1.272 174.032 175.510 -0.344 0.000 1.167 153 N CA -0.097 52.486 53.050 -0.778 0.000 0.949 153 N CB -0.068 37.661 38.487 -1.262 0.000 1.212 153 N HN 0.415 nan 8.380 nan 0.000 0.493 154 C N 5.305 124.473 119.300 -0.220 0.000 3.094 154 C HA 0.202 4.662 4.460 -0.000 0.000 0.262 154 C C 1.678 176.617 174.990 -0.085 0.000 1.459 154 C CA -0.788 58.148 59.018 -0.137 0.000 1.570 154 C CB -0.784 26.884 27.740 -0.120 0.000 2.056 154 C HN 0.724 nan 8.230 nan 0.000 0.499 155 K N 0.467 120.808 120.400 -0.099 0.000 2.147 155 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 155 K C 1.091 177.663 176.600 -0.047 0.000 1.049 155 K CA 2.410 58.656 56.287 -0.068 0.000 0.936 155 K CB -0.225 32.203 32.500 -0.119 0.000 0.722 155 K HN 0.617 nan 8.250 nan 0.000 0.446 156 D N 1.288 121.656 120.400 -0.053 0.000 2.310 156 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 156 D C 1.521 177.807 176.300 -0.024 0.000 0.965 156 D CA 0.755 54.734 54.000 -0.036 0.000 0.879 156 D CB -0.154 40.624 40.800 -0.037 0.000 0.921 156 D HN 0.332 nan 8.370 nan 0.000 0.510 157 L N -0.779 120.429 121.223 -0.024 0.000 2.628 157 L HA 0.403 4.743 4.340 -0.000 0.000 0.229 157 L C 1.437 178.310 176.870 0.005 0.000 1.137 157 L CA 0.173 55.005 54.840 -0.012 0.000 0.909 157 L CB 0.028 42.075 42.059 -0.019 0.000 1.137 157 L HN 0.308 nan 8.230 nan 0.000 0.470 158 G N 0.494 109.299 108.800 0.008 0.000 2.136 158 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 158 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 158 G C 0.064 174.995 174.900 0.053 0.000 0.989 158 G CA 0.042 45.158 45.100 0.028 0.000 0.682 158 G HN 0.114 nan 8.290 nan 0.000 0.522 159 V N 0.155 120.102 119.914 0.055 0.000 2.539 159 V HA 0.501 4.621 4.120 -0.000 0.000 0.292 159 V C 0.889 177.077 176.094 0.157 0.000 1.045 159 V CA -0.757 61.607 62.300 0.107 0.000 0.945 159 V CB 1.627 33.506 31.823 0.093 0.000 0.993 159 V HN 0.343 nan 8.190 nan 0.000 0.464 160 K N 2.572 123.105 120.400 0.222 0.000 2.138 160 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 160 K C -0.966 175.918 176.600 0.474 0.000 1.015 160 K CA -0.099 56.360 56.287 0.286 0.000 0.917 160 K CB 0.720 33.365 32.500 0.241 0.000 1.021 160 K HN 0.548 nan 8.250 nan 0.000 0.485 161 F N 1.021 121.160 119.950 0.315 0.000 2.650 161 F HA 0.280 4.807 4.527 -0.000 0.000 0.310 161 F C -2.652 173.437 175.800 0.481 0.000 1.112 161 F CA -2.328 55.926 58.000 0.425 0.000 0.986 161 F CB 1.713 40.901 39.000 0.314 0.000 1.285 161 F HN 0.302 nan 8.300 nan 0.000 0.440 162 P HA 0.174 nan 4.420 nan 0.000 0.269 162 P C -0.346 177.313 177.300 0.599 0.000 1.263 162 P CA 0.339 63.484 63.100 0.075 0.000 0.813 162 P CB -0.203 31.290 31.700 -0.346 0.000 0.868 163 F N 2.078 122.277 119.950 0.415 0.000 2.925 163 F HA 0.303 4.830 4.527 -0.000 0.000 0.359 163 F C 0.420 176.374 175.800 0.257 0.000 1.038 163 F CA -0.241 58.065 58.000 0.510 0.000 1.130 163 F CB -0.282 39.074 39.000 0.593 0.000 1.093 163 F HN 0.126 nan 8.300 nan 0.000 0.561 164 N N 0.360 118.743 118.700 -0.529 0.000 2.232 164 N HA 0.168 4.908 4.740 -0.000 0.000 0.240 164 N C -0.938 174.414 175.510 -0.264 0.000 1.307 164 N CA -0.120 52.614 53.050 -0.527 0.000 0.859 164 N CB -0.137 37.799 38.487 -0.919 0.000 1.260 164 N HN 0.493 nan 8.380 nan 0.000 0.501 165 Q N 1.214 120.932 119.800 -0.136 0.000 2.363 165 Q HA 0.461 4.801 4.340 -0.000 0.000 0.265 165 Q C -2.749 173.253 176.000 0.004 0.000 1.032 165 Q CA -1.767 53.994 55.803 -0.069 0.000 0.746 165 Q CB 2.281 30.991 28.738 -0.047 0.000 1.237 165 Q HN 0.118 nan 8.270 nan 0.000 0.475 166 P HA 0.017 nan 4.420 nan 0.000 0.267 166 P C -0.675 176.651 177.300 0.043 0.000 1.200 166 P CA 0.528 63.633 63.100 0.008 0.000 0.772 166 P CB 0.643 32.294 31.700 -0.082 0.000 0.855 167 M N 1.610 121.270 119.600 0.101 0.000 2.530 167 M HA 0.372 4.852 4.480 -0.000 0.000 0.307 167 M C 0.120 176.439 176.300 0.030 0.000 1.161 167 M CA -0.812 54.510 55.300 0.038 0.000 0.903 167 M CB 2.615 35.172 32.600 -0.072 0.000 1.711 167 M HN 0.167 nan 8.290 nan 0.000 0.451 168 K N 1.465 121.851 120.400 -0.023 0.000 2.087 168 K HA 0.634 4.954 4.320 -0.000 0.000 0.255 168 K C -1.004 175.416 176.600 -0.300 0.000 0.988 168 K CA -0.696 55.484 56.287 -0.178 0.000 0.915 168 K CB 1.409 33.664 32.500 -0.408 0.000 1.043 168 K HN 0.424 nan 8.250 nan 0.000 0.457 169 I N 1.987 122.374 120.570 -0.306 0.000 2.385 169 I HA 0.220 4.390 4.170 -0.000 0.000 0.294 169 I C -0.758 175.117 176.117 -0.404 0.000 0.988 169 I CA -0.206 60.974 61.300 -0.202 0.000 1.265 169 I CB 0.448 38.538 38.000 0.150 0.000 1.388 169 I HN 0.371 nan 8.210 nan 0.000 0.480 170 Y N 3.017 123.131 120.300 -0.309 0.000 2.545 170 Y HA 0.720 5.270 4.550 -0.000 0.000 0.348 170 Y C 0.126 175.743 175.900 -0.472 0.000 1.002 170 Y CA -0.819 56.974 58.100 -0.513 0.000 1.039 170 Y CB 2.302 40.161 38.460 -1.002 0.000 1.271 170 Y HN 0.481 nan 8.280 nan 0.000 0.467 171 S N 1.029 116.466 115.700 -0.439 0.000 2.556 171 S HA 0.867 5.337 4.470 -0.000 0.000 0.271 171 S C -1.403 173.086 174.600 -0.186 0.000 1.135 171 S CA -0.416 57.621 58.200 -0.272 0.000 0.858 171 S CB 1.129 64.052 63.200 -0.460 0.000 1.114 171 S HN 0.896 nan 8.310 nan 0.000 0.468 172 S N 2.401 118.240 115.700 0.232 0.000 2.567 172 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 172 S C -2.005 172.934 174.600 0.565 0.000 1.152 172 S CA -0.811 57.605 58.200 0.359 0.000 0.835 172 S CB 1.370 64.767 63.200 0.328 0.000 1.115 172 S HN 0.905 nan 8.310 nan 0.000 0.459 173 L N 2.687 124.239 121.223 0.548 0.000 2.406 173 L HA 0.889 5.229 4.340 -0.000 0.000 0.272 173 L C -1.475 175.703 176.870 0.513 0.000 0.980 173 L CA -0.103 55.003 54.840 0.444 0.000 0.831 173 L CB 1.277 43.531 42.059 0.325 0.000 1.253 173 L HN 0.937 nan 8.230 nan 0.000 0.406 174 W N 2.937 124.314 121.300 0.129 0.000 3.075 174 W HA 0.421 5.081 4.660 -0.000 0.000 0.334 174 W C -1.206 175.340 176.519 0.044 0.000 1.243 174 W CA -0.915 56.496 57.345 0.109 0.000 1.170 174 W CB 1.057 30.572 29.460 0.091 0.000 1.452 174 W HN 0.651 nan 8.180 nan 0.000 0.572 175 N N 0.793 119.620 118.700 0.212 0.000 2.499 175 N HA 0.464 5.204 4.740 -0.000 0.000 0.281 175 N C -0.949 174.548 175.510 -0.020 0.000 1.098 175 N CA 0.125 53.193 53.050 0.031 0.000 0.979 175 N CB 1.560 40.223 38.487 0.294 0.000 1.121 175 N HN 0.603 nan 8.380 nan 0.000 0.466 176 A N 3.215 125.841 122.820 -0.323 0.000 3.410 176 A HA 0.187 4.507 4.320 -0.000 0.000 0.276 176 A C 0.066 177.342 177.584 -0.513 0.000 0.995 176 A CA -0.555 51.214 52.037 -0.445 0.000 0.934 176 A CB 0.267 18.663 19.000 -1.007 0.000 1.191 176 A HN 0.708 nan 8.150 nan 0.000 0.511 177 D N 0.411 120.665 120.400 -0.243 0.000 2.178 177 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 177 D C 0.891 177.110 176.300 -0.135 0.000 0.980 177 D CA 1.427 55.311 54.000 -0.193 0.000 0.842 177 D CB 0.275 41.038 40.800 -0.062 0.000 0.948 177 D HN 0.534 nan 8.370 nan 0.000 0.472 178 D N -1.085 119.290 120.400 -0.041 0.000 2.312 178 D HA -0.072 4.568 4.640 -0.000 0.000 0.211 178 D C 1.497 177.895 176.300 0.164 0.000 0.964 178 D CA 0.560 54.610 54.000 0.083 0.000 0.877 178 D CB -0.050 40.862 40.800 0.187 0.000 0.924 178 D HN 0.602 nan 8.370 nan 0.000 0.515 179 W N -1.606 119.661 121.300 -0.055 0.000 1.686 179 W HA 0.491 5.151 4.660 -0.000 0.000 0.209 179 W C 1.018 177.477 176.519 -0.100 0.000 0.828 179 W CA 0.203 57.507 57.345 -0.069 0.000 0.960 179 W CB -0.302 29.128 29.460 -0.051 0.000 0.883 179 W HN -0.096 nan 8.180 nan 0.000 0.533 180 A N 2.282 124.690 122.820 -0.686 0.000 1.873 180 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 180 A C 0.988 178.358 177.584 -0.356 0.000 1.186 180 A CA 1.926 53.483 52.037 -0.799 0.000 0.616 180 A CB -0.949 17.457 19.000 -0.989 0.000 0.823 180 A HN 0.084 nan 8.150 nan 0.000 0.442 181 T N 0.060 114.438 114.554 -0.293 0.000 2.786 181 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 181 T C -0.253 174.371 174.700 -0.127 0.000 0.992 181 T CA -0.524 61.447 62.100 -0.215 0.000 0.954 181 T CB 0.984 69.691 68.868 -0.269 0.000 0.934 181 T HN 0.405 nan 8.240 nan 0.000 0.440 182 R N 2.076 122.530 120.500 -0.076 0.000 3.322 182 R HA -0.226 4.114 4.340 -0.000 0.000 0.253 182 R C 1.133 177.419 176.300 -0.024 0.000 0.987 182 R CA 0.635 56.712 56.100 -0.038 0.000 0.666 182 R CB -2.036 28.239 30.300 -0.042 0.000 1.072 182 R HN 1.258 nan 8.270 nan 0.000 0.447 183 G N -1.790 107.007 108.800 -0.005 0.000 2.168 183 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 183 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 183 G C 0.889 175.809 174.900 0.034 0.000 0.997 183 G CA 0.977 46.094 45.100 0.029 0.000 0.708 183 G HN 1.478 nan 8.290 nan 0.000 0.520 184 G N -1.637 107.155 108.800 -0.012 0.000 2.195 184 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.224 184 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.224 184 G C 1.176 176.050 174.900 -0.044 0.000 0.990 184 G CA 0.681 45.766 45.100 -0.025 0.000 0.639 184 G HN 1.129 nan 8.290 nan 0.000 0.514 185 L N 0.315 121.512 121.223 -0.043 0.000 2.156 185 L HA 0.184 4.524 4.340 -0.000 0.000 0.208 185 L C 0.857 177.688 176.870 -0.065 0.000 1.095 185 L CA 0.800 55.615 54.840 -0.042 0.000 0.770 185 L CB -0.109 41.931 42.059 -0.032 0.000 0.914 185 L HN 0.145 nan 8.230 nan 0.000 0.439 186 E N 1.697 121.840 120.200 -0.095 0.000 2.081 186 E HA 0.229 4.579 4.350 -0.000 0.000 0.281 186 E C -0.515 175.987 176.600 -0.164 0.000 0.986 186 E CA -0.218 56.108 56.400 -0.122 0.000 0.796 186 E CB 1.205 30.822 29.700 -0.139 0.000 1.085 186 E HN -0.018 nan 8.360 nan 0.000 0.398 187 K N 1.477 121.789 120.400 -0.147 0.000 2.098 187 K HA 0.315 4.635 4.320 -0.000 0.000 0.261 187 K C 0.152 176.594 176.600 -0.262 0.000 0.987 187 K CA -0.585 55.599 56.287 -0.171 0.000 0.916 187 K CB 0.840 33.283 32.500 -0.095 0.000 1.039 187 K HN 0.260 nan 8.250 nan 0.000 0.455 188 T N 1.749 116.066 114.554 -0.396 0.000 2.902 188 T HA -0.048 4.302 4.350 -0.000 0.000 0.301 188 T C 0.120 174.475 174.700 -0.575 0.000 1.012 188 T CA 0.082 61.782 62.100 -0.667 0.000 1.151 188 T CB 0.179 68.326 68.868 -1.201 0.000 0.946 188 T HN 0.286 nan 8.240 nan 0.000 0.542 189 D N 2.198 122.382 120.400 -0.360 0.000 2.441 189 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 189 D C 0.143 176.413 176.300 -0.049 0.000 1.156 189 D CA -0.633 53.279 54.000 -0.147 0.000 0.896 189 D CB 0.234 41.005 40.800 -0.049 0.000 1.028 189 D HN 0.642 nan 8.370 nan 0.000 0.509 190 W N 1.921 123.295 121.300 0.122 0.000 2.611 190 W HA -0.115 4.545 4.660 -0.000 0.000 0.251 190 W C 2.382 178.925 176.519 0.039 0.000 1.265 190 W CA 0.330 57.750 57.345 0.124 0.000 1.295 190 W CB 0.139 29.631 29.460 0.053 0.000 1.129 190 W HN 0.429 nan 8.180 nan 0.000 0.630 191 S N -0.265 115.550 115.700 0.191 0.000 2.481 191 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 191 S C 1.394 175.998 174.600 0.006 0.000 0.996 191 S CA 0.604 58.858 58.200 0.090 0.000 0.942 191 S CB -0.172 63.065 63.200 0.062 0.000 0.768 191 S HN 0.142 nan 8.310 nan 0.000 0.520 192 K N 1.749 122.122 120.400 -0.044 0.000 2.437 192 K HA 0.447 4.767 4.320 -0.000 0.000 0.198 192 K C 0.613 176.861 176.600 -0.587 0.000 1.024 192 K CA 0.167 56.339 56.287 -0.192 0.000 1.148 192 K CB -0.052 32.393 32.500 -0.091 0.000 0.860 192 K HN 0.478 nan 8.250 nan 0.000 0.515 193 A N 3.425 125.939 122.820 -0.509 0.000 2.332 193 A HA 0.368 4.688 4.320 -0.000 0.000 0.258 193 A C -2.024 175.426 177.584 -0.224 0.000 1.087 193 A CA -0.968 50.725 52.037 -0.573 0.000 0.802 193 A CB -0.296 18.721 19.000 0.029 0.000 1.042 193 A HN 0.015 nan 8.150 nan 0.000 0.489 194 P HA 0.416 nan 4.420 nan 0.000 0.284 194 P C -1.248 175.966 177.300 -0.142 0.000 1.253 194 P CA -0.099 63.005 63.100 0.007 0.000 0.800 194 P CB 0.440 32.306 31.700 0.278 0.000 0.961 195 F N 2.176 122.242 119.950 0.192 0.000 2.411 195 F HA 0.395 4.922 4.527 -0.000 0.000 0.355 195 F C 0.842 176.679 175.800 0.061 0.000 1.117 195 F CA -0.309 57.746 58.000 0.093 0.000 1.139 195 F CB 0.560 39.599 39.000 0.064 0.000 1.120 195 F HN 0.058 nan 8.300 nan 0.000 0.493 196 I N 3.467 124.106 120.570 0.115 0.000 2.418 196 I HA 0.560 4.730 4.170 -0.000 0.000 0.287 196 I C -0.389 175.697 176.117 -0.051 0.000 1.008 196 I CA -0.743 60.515 61.300 -0.070 0.000 1.104 196 I CB 1.559 39.434 38.000 -0.208 0.000 1.264 196 I HN 0.661 nan 8.210 nan 0.000 0.438 197 A N 4.711 127.522 122.820 -0.015 0.000 2.317 197 A HA 0.840 5.160 4.320 -0.000 0.000 0.327 197 A C -0.412 177.158 177.584 -0.024 0.000 1.178 197 A CA -0.399 51.598 52.037 -0.067 0.000 0.817 197 A CB 1.056 20.064 19.000 0.013 0.000 1.189 197 A HN 0.622 nan 8.150 nan 0.000 0.489 198 S N 0.369 115.942 115.700 -0.212 0.000 2.532 198 S HA 0.782 5.252 4.470 -0.000 0.000 0.301 198 S C -1.400 173.154 174.600 -0.077 0.000 1.083 198 S CA -0.245 57.929 58.200 -0.043 0.000 1.025 198 S CB 0.863 64.001 63.200 -0.104 0.000 1.056 198 S HN 0.526 nan 8.310 nan 0.000 0.494 199 Y N 0.379 120.790 120.300 0.185 0.000 2.524 199 Y HA 0.676 5.226 4.550 -0.000 0.000 0.347 199 Y C 0.374 176.170 175.900 -0.174 0.000 1.005 199 Y CA -0.915 57.233 58.100 0.080 0.000 1.025 199 Y CB 1.797 40.351 38.460 0.157 0.000 1.275 199 Y HN 0.512 nan 8.280 nan 0.000 0.460 200 R N -0.316 119.895 120.500 -0.482 0.000 2.795 200 R HA 0.560 4.900 4.340 -0.000 0.000 0.268 200 R C 0.087 175.726 176.300 -1.102 0.000 1.041 200 R CA -0.161 55.420 56.100 -0.865 0.000 0.927 200 R CB 2.067 31.899 30.300 -0.780 0.000 1.235 200 R HN 0.744 nan 8.270 nan 0.000 0.463 201 S N -0.025 115.216 115.700 -0.765 0.000 1.467 201 S HA -0.254 4.216 4.470 -0.000 0.000 0.243 201 S C -0.077 174.515 174.600 -0.014 0.000 0.713 201 S CA 1.640 59.671 58.200 -0.281 0.000 1.248 201 S CB -1.122 61.970 63.200 -0.180 0.000 1.485 201 S HN 0.655 nan 8.310 nan 0.000 0.508 202 F N 1.329 121.398 119.950 0.198 0.000 3.067 202 F HA -0.120 4.407 4.527 -0.000 0.000 0.279 202 F C 0.399 176.436 175.800 0.395 0.000 0.945 202 F CA 1.303 59.502 58.000 0.331 0.000 0.948 202 F CB -2.519 36.671 39.000 0.317 0.000 0.898 202 F HN 0.720 nan 8.300 nan 0.000 0.746 203 H N 1.859 121.117 119.070 0.314 0.000 2.668 203 H HA 0.617 5.173 4.556 -0.000 0.000 0.303 203 H C -0.087 175.342 175.328 0.168 0.000 1.074 203 H CA -0.279 55.890 56.048 0.202 0.000 1.406 203 H CB 0.533 30.367 29.762 0.119 0.000 1.442 203 H HN 0.308 nan 8.280 nan 0.000 0.482 204 I N 5.149 125.523 120.570 -0.327 0.000 2.439 204 I HA 0.059 4.229 4.170 -0.000 0.000 0.285 204 I C -0.772 175.011 176.117 -0.555 0.000 1.021 204 I CA -0.583 60.432 61.300 -0.474 0.000 1.091 204 I CB 1.870 39.693 38.000 -0.294 0.000 1.242 204 I HN 0.555 nan 8.210 nan 0.000 0.439 205 D N 5.610 125.597 120.400 -0.689 0.000 2.404 205 D HA 0.576 5.216 4.640 -0.000 0.000 0.267 205 D C -0.382 175.681 176.300 -0.394 0.000 1.194 205 D CA -0.101 53.744 54.000 -0.257 0.000 0.910 205 D CB 1.204 42.068 40.800 0.106 0.000 1.090 205 D HN 0.703 nan 8.370 nan 0.000 0.511 206 G N 0.572 109.230 108.800 -0.237 0.000 2.694 206 G HA2 0.383 4.343 3.960 -0.000 0.000 0.290 206 G HA3 0.383 4.343 3.960 -0.000 0.000 0.290 206 G C -1.000 174.108 174.900 0.347 0.000 1.386 206 G CA -0.680 44.322 45.100 -0.163 0.000 0.872 206 G HN 0.422 nan 8.290 nan 0.000 0.475 207 C N 1.081 120.620 119.300 0.398 0.000 2.322 207 C HA 0.512 4.972 4.460 -0.000 0.000 0.343 207 C C 0.660 175.809 174.990 0.264 0.000 1.190 207 C CA -0.729 58.504 59.018 0.358 0.000 1.704 207 C CB -1.768 26.185 27.740 0.356 0.000 2.293 207 C HN 0.687 nan 8.230 nan 0.000 0.523 208 E N 3.335 123.640 120.200 0.174 0.000 2.452 208 E HA 0.397 4.747 4.350 -0.000 0.000 0.261 208 E C 0.078 176.604 176.600 -0.124 0.000 0.987 208 E CA 0.829 57.156 56.400 -0.121 0.000 0.926 208 E CB 0.474 30.117 29.700 -0.095 0.000 0.934 208 E HN 0.885 nan 8.360 nan 0.000 0.452 209 A N 2.349 125.034 122.820 -0.225 0.000 2.517 209 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 209 A C -0.446 177.020 177.584 -0.196 0.000 1.050 209 A CA -0.739 51.192 52.037 -0.177 0.000 0.694 209 A CB 1.361 20.265 19.000 -0.160 0.000 1.277 209 A HN 0.588 nan 8.150 nan 0.000 0.400 210 S N 1.335 116.933 115.700 -0.169 0.000 2.572 210 S HA 0.258 4.728 4.470 -0.000 0.000 0.279 210 S C 1.231 175.748 174.600 -0.140 0.000 1.341 210 S CA 0.220 58.332 58.200 -0.148 0.000 1.043 210 S CB 1.200 64.325 63.200 -0.125 0.000 0.887 210 S HN 1.794 nan 8.310 nan 0.000 0.516 211 V N 2.441 122.286 119.914 -0.114 0.000 2.370 211 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 211 V C 2.250 178.290 176.094 -0.090 0.000 1.068 211 V CA 2.777 65.022 62.300 -0.091 0.000 1.061 211 V CB -1.100 30.684 31.823 -0.066 0.000 0.656 211 V HN 1.053 nan 8.190 nan 0.000 0.455 212 E N 1.032 121.175 120.200 -0.094 0.000 2.478 212 E HA 0.319 4.669 4.350 -0.000 0.000 0.194 212 E C 0.799 177.323 176.600 -0.127 0.000 1.045 212 E CA 0.618 56.963 56.400 -0.091 0.000 0.868 212 E CB -0.659 28.999 29.700 -0.070 0.000 0.885 212 E HN 0.625 nan 8.360 nan 0.000 0.505 213 A N 1.599 124.314 122.820 -0.173 0.000 2.483 213 A HA 0.136 4.456 4.320 -0.000 0.000 0.238 213 A C 0.800 178.232 177.584 -0.253 0.000 1.070 213 A CA -0.102 51.772 52.037 -0.272 0.000 0.770 213 A CB 0.390 19.198 19.000 -0.321 0.000 1.008 213 A HN 0.133 nan 8.150 nan 0.000 0.497 214 K N 0.486 120.700 120.400 -0.311 0.000 2.358 214 K HA 0.229 4.549 4.320 -0.000 0.000 0.200 214 K C -0.803 175.795 176.600 -0.004 0.000 1.030 214 K CA 0.396 56.600 56.287 -0.138 0.000 1.097 214 K CB 0.199 32.706 32.500 0.010 0.000 0.862 214 K HN 0.724 nan 8.250 nan 0.000 0.534 215 F N -2.000 117.931 119.950 -0.032 0.000 2.713 215 F HA 0.378 4.905 4.527 -0.000 0.000 0.311 215 F C -0.818 175.001 175.800 0.031 0.000 1.141 215 F CA -1.891 56.123 58.000 0.024 0.000 0.939 215 F CB 0.469 39.511 39.000 0.069 0.000 1.325 215 F HN -0.221 nan 8.300 nan 0.000 0.453 216 C N 2.454 121.982 119.300 0.379 0.000 2.325 216 C HA 0.739 5.199 4.460 -0.000 0.000 0.347 216 C C 1.641 176.849 174.990 0.364 0.000 1.263 216 C CA 0.304 59.491 59.018 0.282 0.000 1.806 216 C CB -0.263 27.692 27.740 0.358 0.000 2.405 216 C HN 1.152 nan 8.230 nan 0.000 0.537 217 A N 4.037 127.014 122.820 0.261 0.000 2.024 217 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 217 A C 1.856 179.535 177.584 0.159 0.000 1.164 217 A CA 2.293 54.477 52.037 0.245 0.000 0.643 217 A CB -0.644 18.445 19.000 0.149 0.000 0.806 217 A HN 1.270 nan 8.150 nan 0.000 0.451 218 T N -2.929 111.704 114.554 0.131 0.000 3.215 218 T HA 0.327 4.677 4.350 -0.000 0.000 0.271 218 T C 0.355 175.082 174.700 0.046 0.000 1.012 218 T CA -0.006 62.133 62.100 0.065 0.000 0.899 218 T CB -0.121 68.765 68.868 0.031 0.000 1.089 218 T HN 0.276 nan 8.240 nan 0.000 0.552 219 Q N 1.713 121.578 119.800 0.108 0.000 2.262 219 Q HA 0.386 4.726 4.340 -0.000 0.000 0.298 219 Q C 1.405 177.408 176.000 0.005 0.000 1.083 219 Q CA 1.597 57.450 55.803 0.083 0.000 0.962 219 Q CB -0.402 28.423 28.738 0.145 0.000 1.104 219 Q HN 0.654 nan 8.270 nan 0.000 0.376 220 G N 2.572 111.347 108.800 -0.042 0.000 2.232 220 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.226 220 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.226 220 G C 0.537 175.397 174.900 -0.067 0.000 0.996 220 G CA 0.137 45.216 45.100 -0.035 0.000 0.626 220 G HN 1.260 nan 8.290 nan 0.000 0.509 221 A N -0.049 122.705 122.820 -0.110 0.000 2.343 221 A HA 0.581 4.901 4.320 -0.000 0.000 0.223 221 A C 1.309 178.749 177.584 -0.241 0.000 1.214 221 A CA 0.409 52.371 52.037 -0.124 0.000 0.900 221 A CB 0.150 19.102 19.000 -0.079 0.000 0.942 221 A HN 0.252 nan 8.150 nan 0.000 0.507 222 R N 0.184 120.403 120.500 -0.470 0.000 2.615 222 R HA 0.067 4.407 4.340 -0.000 0.000 0.270 222 R C 1.375 177.215 176.300 -0.766 0.000 1.081 222 R CA -0.696 54.847 56.100 -0.928 0.000 1.154 222 R CB -0.122 28.969 30.300 -2.015 0.000 1.063 222 R HN 0.720 nan 8.270 nan 0.000 0.519 223 W N 1.537 122.422 121.300 -0.691 0.000 2.392 223 W HA -0.160 4.499 4.660 -0.000 0.000 0.279 223 W C 0.886 177.171 176.519 -0.389 0.000 1.225 223 W CA 0.507 57.630 57.345 -0.369 0.000 1.233 223 W CB -0.684 28.644 29.460 -0.220 0.000 1.122 223 W HN 0.723 nan 8.180 nan 0.000 0.561 224 W N 1.664 122.510 121.300 -0.757 0.000 2.937 224 W HA 0.147 4.807 4.660 -0.000 0.000 0.245 224 W C 0.847 177.227 176.519 -0.232 0.000 1.306 224 W CA 0.736 57.592 57.345 -0.816 0.000 1.470 224 W CB -1.220 27.612 29.460 -1.047 0.000 1.132 224 W HN -0.263 nan 8.180 nan 0.000 0.675 225 D N 0.352 120.645 120.400 -0.177 0.000 2.349 225 D HA -0.047 4.593 4.640 -0.000 0.000 0.215 225 D C 0.979 177.349 176.300 0.116 0.000 1.016 225 D CA 0.641 54.671 54.000 0.050 0.000 0.870 225 D CB -0.013 40.737 40.800 -0.083 0.000 0.917 225 D HN 0.169 nan 8.370 nan 0.000 0.524 226 Q N 0.692 120.588 119.800 0.161 0.000 2.382 226 Q HA 0.070 4.410 4.340 -0.000 0.000 0.229 226 Q C 1.369 177.454 176.000 0.141 0.000 1.006 226 Q CA -0.222 55.682 55.803 0.168 0.000 0.916 226 Q CB 1.070 29.947 28.738 0.232 0.000 1.235 226 Q HN -0.104 nan 8.270 nan 0.000 0.512 227 K N 1.404 121.830 120.400 0.043 0.000 2.152 227 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 227 K C 0.947 177.505 176.600 -0.071 0.000 1.048 227 K CA 1.568 57.826 56.287 -0.048 0.000 0.933 227 K CB 0.292 32.768 32.500 -0.040 0.000 0.721 227 K HN 0.503 nan 8.250 nan 0.000 0.447 228 E N -0.945 119.214 120.200 -0.069 0.000 2.338 228 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 228 E C 0.828 177.169 176.600 -0.430 0.000 1.007 228 E CA 0.852 57.096 56.400 -0.260 0.000 0.849 228 E CB -0.078 29.393 29.700 -0.381 0.000 0.774 228 E HN 0.270 nan 8.360 nan 0.000 0.506 229 F N 0.216 120.186 119.950 0.034 0.000 2.654 229 F HA 0.229 4.756 4.527 -0.000 0.000 0.303 229 F C 1.456 177.250 175.800 -0.010 0.000 1.099 229 F CA -0.225 57.821 58.000 0.077 0.000 1.270 229 F CB 0.341 39.452 39.000 0.185 0.000 1.024 229 F HN -0.092 nan 8.300 nan 0.000 0.548 230 Q N -0.137 119.618 119.800 -0.075 0.000 2.369 230 Q HA -0.045 4.295 4.340 -0.000 0.000 0.206 230 Q C -0.081 175.885 176.000 -0.058 0.000 0.963 230 Q CA 0.884 56.495 55.803 -0.321 0.000 0.894 230 Q CB 0.211 28.601 28.738 -0.580 0.000 0.965 230 Q HN 0.228 nan 8.270 nan 0.000 0.475 231 D N -1.637 118.769 120.400 0.010 0.000 2.622 231 D HA 0.265 4.905 4.640 -0.000 0.000 0.255 231 D C -1.312 175.005 176.300 0.029 0.000 1.246 231 D CA -0.582 53.459 54.000 0.069 0.000 0.795 231 D CB 1.210 42.066 40.800 0.093 0.000 1.369 231 D HN -0.126 nan 8.370 nan 0.000 0.425 232 L N 1.715 122.907 121.223 -0.053 0.000 2.461 232 L HA 0.200 4.540 4.340 -0.000 0.000 0.272 232 L C 0.592 177.412 176.870 -0.083 0.000 1.197 232 L CA -0.397 54.311 54.840 -0.221 0.000 0.836 232 L CB 0.296 41.894 42.059 -0.768 0.000 1.105 232 L HN 0.492 nan 8.230 nan 0.000 0.477 233 D N 1.357 121.741 120.400 -0.026 0.000 2.411 233 D HA 0.247 4.887 4.640 -0.000 0.000 0.251 233 D C 0.789 177.155 176.300 0.110 0.000 1.201 233 D CA -0.134 53.910 54.000 0.072 0.000 0.996 233 D CB 1.004 41.872 40.800 0.113 0.000 1.101 233 D HN 0.499 nan 8.370 nan 0.000 0.504 234 A N -0.426 122.404 122.820 0.016 0.000 1.972 234 A HA -0.078 4.241 4.320 -0.000 0.000 0.219 234 A C 1.954 179.475 177.584 -0.104 0.000 1.169 234 A CA 0.961 52.951 52.037 -0.078 0.000 0.635 234 A CB -1.051 17.762 19.000 -0.312 0.000 0.810 234 A HN 0.552 nan 8.150 nan 0.000 0.446 235 F N 0.006 120.005 119.950 0.081 0.000 2.186 235 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 235 F C 2.683 178.529 175.800 0.076 0.000 1.090 235 F CA 1.583 59.627 58.000 0.073 0.000 1.307 235 F CB -0.656 38.370 39.000 0.043 0.000 1.019 235 F HN 0.241 nan 8.300 nan 0.000 0.489 236 Q N -0.897 119.035 119.800 0.219 0.000 2.084 236 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 236 Q C 2.054 178.092 176.000 0.063 0.000 0.978 236 Q CA 1.690 57.549 55.803 0.094 0.000 0.844 236 Q CB -0.448 28.286 28.738 -0.008 0.000 0.898 236 Q HN 0.427 nan 8.270 nan 0.000 0.426 237 Y N 0.673 121.033 120.300 0.099 0.000 2.293 237 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 237 Y C 2.207 178.147 175.900 0.067 0.000 1.137 237 Y CA 1.016 59.157 58.100 0.068 0.000 1.202 237 Y CB -0.007 38.466 38.460 0.022 0.000 0.990 237 Y HN 0.035 nan 8.280 nan 0.000 0.537 238 R N -0.369 120.266 120.500 0.224 0.000 2.092 238 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 238 R C 2.201 178.676 176.300 0.292 0.000 1.119 238 R CA 1.357 57.575 56.100 0.197 0.000 0.970 238 R CB -0.315 30.103 30.300 0.195 0.000 0.864 238 R HN 0.251 nan 8.270 nan 0.000 0.440 239 R N 0.692 121.351 120.500 0.265 0.000 2.075 239 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 239 R C 2.272 178.704 176.300 0.220 0.000 1.126 239 R CA 0.876 57.120 56.100 0.240 0.000 0.963 239 R CB -0.538 29.832 30.300 0.117 0.000 0.858 239 R HN 0.084 nan 8.270 nan 0.000 0.435 240 L N 0.277 121.615 121.223 0.191 0.000 2.079 240 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 240 L C 2.162 179.141 176.870 0.181 0.000 1.081 240 L CA 1.867 56.820 54.840 0.187 0.000 0.752 240 L CB -0.739 41.436 42.059 0.194 0.000 0.896 240 L HN 0.124 nan 8.230 nan 0.000 0.433 241 S N -1.433 114.357 115.700 0.151 0.000 2.368 241 S HA -0.228 4.241 4.470 -0.000 0.000 0.225 241 S C 1.770 176.387 174.600 0.029 0.000 1.030 241 S CA 1.422 59.646 58.200 0.041 0.000 0.999 241 S CB -0.574 62.589 63.200 -0.062 0.000 0.844 241 S HN 0.637 nan 8.310 nan 0.000 0.459 242 W N 1.054 122.394 121.300 0.066 0.000 2.342 242 W HA -0.084 4.576 4.660 -0.000 0.000 0.297 242 W C 2.318 178.941 176.519 0.174 0.000 1.213 242 W CA 0.842 58.239 57.345 0.088 0.000 1.251 242 W CB -0.614 28.875 29.460 0.048 0.000 1.136 242 W HN 0.114 nan 8.180 nan 0.000 0.526 243 V N 0.455 120.593 119.914 0.373 0.000 2.358 243 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 243 V C 2.486 178.761 176.094 0.303 0.000 1.047 243 V CA 1.608 64.129 62.300 0.369 0.000 1.035 243 V CB -0.675 31.301 31.823 0.256 0.000 0.658 243 V HN 0.111 nan 8.190 nan 0.000 0.452 244 R N 0.035 120.648 120.500 0.189 0.000 2.096 244 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 244 R C 2.212 178.554 176.300 0.071 0.000 1.127 244 R CA 1.483 57.645 56.100 0.104 0.000 0.968 244 R CB -0.406 29.926 30.300 0.053 0.000 0.861 244 R HN 0.636 nan 8.270 nan 0.000 0.440 245 Q N -0.351 119.488 119.800 0.066 0.000 2.250 245 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 245 Q C 1.452 177.472 176.000 0.033 0.000 0.941 245 Q CA 0.664 56.472 55.803 0.008 0.000 0.872 245 Q CB 0.374 29.066 28.738 -0.077 0.000 0.965 245 Q HN 0.044 nan 8.270 nan 0.000 0.480 246 K N -1.008 119.453 120.400 0.102 0.000 2.399 246 K HA 0.112 4.431 4.320 -0.000 0.000 0.196 246 K C 0.626 177.072 176.600 -0.258 0.000 1.103 246 K CA 0.573 56.834 56.287 -0.045 0.000 0.986 246 K CB 0.676 33.179 32.500 0.005 0.000 0.952 246 K HN 0.183 nan 8.250 nan 0.000 0.541 247 Y N 0.712 121.124 120.300 0.186 0.000 2.453 247 Y HA 0.197 4.747 4.550 -0.000 0.000 0.247 247 Y C 0.334 176.294 175.900 0.100 0.000 1.124 247 Y CA -0.085 58.142 58.100 0.211 0.000 1.243 247 Y CB 0.962 39.617 38.460 0.325 0.000 1.213 247 Y HN -0.277 nan 8.280 nan 0.000 0.523 248 T N 2.885 117.526 114.554 0.144 0.000 2.771 248 T HA 0.255 4.605 4.350 -0.000 0.000 0.291 248 T C 1.302 175.985 174.700 -0.028 0.000 0.954 248 T CA -0.263 61.873 62.100 0.059 0.000 1.045 248 T CB 0.745 69.644 68.868 0.051 0.000 0.917 248 T HN 0.339 nan 8.240 nan 0.000 0.484 249 I N 0.058 120.581 120.570 -0.077 0.000 4.070 249 I HA 0.495 4.665 4.170 -0.000 0.000 0.328 249 I C -0.244 175.897 176.117 0.041 0.000 1.298 249 I CA -0.258 60.990 61.300 -0.088 0.000 1.173 249 I CB 0.463 38.306 38.000 -0.262 0.000 1.051 249 I HN 0.465 nan 8.210 nan 0.000 0.409 250 Y N 1.857 122.120 120.300 -0.062 0.000 2.442 250 Y HA 0.592 5.142 4.550 -0.000 0.000 0.330 250 Y C -1.887 174.008 175.900 -0.007 0.000 1.100 250 Y CA -1.170 56.913 58.100 -0.027 0.000 1.034 250 Y CB 1.425 39.874 38.460 -0.019 0.000 1.285 250 Y HN 0.061 nan 8.280 nan 0.000 0.440 251 N N 4.310 122.502 118.700 -0.847 0.000 2.500 251 N HA 0.104 4.844 4.740 -0.000 0.000 0.291 251 N C -0.036 175.020 175.510 -0.756 0.000 1.092 251 N CA -0.653 52.058 53.050 -0.566 0.000 0.890 251 N CB 0.637 38.928 38.487 -0.328 0.000 1.466 251 N HN 0.726 nan 8.380 nan 0.000 0.507 252 Y N 1.566 121.553 120.300 -0.521 0.000 2.256 252 Y HA -0.110 4.439 4.550 -0.000 0.000 0.288 252 Y C 1.787 177.532 175.900 -0.259 0.000 1.155 252 Y CA 0.911 58.861 58.100 -0.250 0.000 1.203 252 Y CB -0.941 37.494 38.460 -0.041 0.000 0.980 252 Y HN 0.444 nan 8.280 nan 0.000 0.530 253 c N 1.081 119.016 118.600 -1.108 0.000 2.413 253 c HA -0.186 4.384 4.570 -0.000 0.000 0.277 253 c C 2.597 176.440 174.090 -0.412 0.000 1.265 253 c CA 2.091 57.902 56.329 -0.863 0.000 1.752 253 c CB -1.582 40.506 42.510 -0.703 0.000 1.998 253 c HN 0.816 nan 8.230 nan 0.000 0.489 254 T N -2.731 111.625 114.554 -0.331 0.000 3.105 254 T HA 0.055 4.404 4.350 -0.000 0.000 0.253 254 T C -0.006 174.618 174.700 -0.127 0.000 1.047 254 T CA 0.145 62.127 62.100 -0.197 0.000 0.944 254 T CB -0.281 68.476 68.868 -0.185 0.000 1.016 254 T HN 0.348 nan 8.240 nan 0.000 0.544 255 D N 1.814 122.153 120.400 -0.101 0.000 2.422 255 D HA 0.190 4.830 4.640 -0.000 0.000 0.227 255 D C 1.091 177.453 176.300 0.104 0.000 1.190 255 D CA -0.538 53.480 54.000 0.030 0.000 0.905 255 D CB 0.579 41.462 40.800 0.139 0.000 1.034 255 D HN -0.013 nan 8.370 nan 0.000 0.507 256 R N 1.559 122.092 120.500 0.056 0.000 2.276 256 R HA -0.038 4.302 4.340 -0.000 0.000 0.203 256 R C 1.776 178.106 176.300 0.050 0.000 1.017 256 R CA 0.406 56.540 56.100 0.056 0.000 1.010 256 R CB -0.330 29.985 30.300 0.024 0.000 0.900 256 R HN 0.451 nan 8.270 nan 0.000 0.469 257 S N -0.336 115.395 115.700 0.052 0.000 2.489 257 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 257 S C 1.803 176.409 174.600 0.009 0.000 0.995 257 S CA 0.433 58.652 58.200 0.031 0.000 0.934 257 S CB 0.137 63.359 63.200 0.037 0.000 0.771 257 S HN 0.229 nan 8.310 nan 0.000 0.522 258 R N -1.237 119.280 120.500 0.028 0.000 2.225 258 R HA 0.304 4.644 4.340 -0.000 0.000 0.194 258 R C -0.495 175.642 176.300 -0.273 0.000 0.949 258 R CA 0.314 56.355 56.100 -0.098 0.000 1.088 258 R CB 0.365 30.654 30.300 -0.019 0.000 1.106 258 R HN 0.395 nan 8.270 nan 0.000 0.566 259 Y N 0.745 121.069 120.300 0.040 0.000 2.863 259 Y HA 0.286 4.836 4.550 -0.000 0.000 0.348 259 Y C -1.900 174.004 175.900 0.007 0.000 1.028 259 Y CA -2.605 55.513 58.100 0.031 0.000 1.213 259 Y CB 1.398 39.884 38.460 0.044 0.000 1.120 259 Y HN -0.032 nan 8.280 nan 0.000 0.598 260 P HA -0.207 nan 4.420 nan 0.000 0.218 260 P C 0.524 177.861 177.300 0.062 0.000 1.154 260 P CA 1.462 64.595 63.100 0.054 0.000 0.872 260 P CB 0.405 32.122 31.700 0.027 0.000 0.790 261 S N -1.855 113.900 115.700 0.090 0.000 2.532 261 S HA 0.464 4.934 4.470 -0.000 0.000 0.301 261 S C -0.219 174.428 174.600 0.078 0.000 1.083 261 S CA -0.962 57.279 58.200 0.067 0.000 1.025 261 S CB 0.345 63.580 63.200 0.059 0.000 1.056 261 S HN -0.116 nan 8.310 nan 0.000 0.494 262 M N 4.606 124.213 119.600 0.011 0.000 2.307 262 M HA 0.270 4.749 4.480 -0.000 0.000 0.346 262 M C -2.200 174.070 176.300 -0.051 0.000 1.552 262 M CA -1.367 53.902 55.300 -0.052 0.000 1.116 262 M CB 0.212 32.767 32.600 -0.076 0.000 1.889 262 M HN 0.439 nan 8.290 nan 0.000 0.460 263 P HA 0.052 nan 4.420 nan 0.000 0.265 263 P C -2.321 174.956 177.300 -0.038 0.000 1.187 263 P CA -0.774 62.290 63.100 -0.061 0.000 0.766 263 P CB -0.142 31.470 31.700 -0.147 0.000 0.820 264 P HA -0.171 nan 4.420 nan 0.000 0.218 264 P C 1.294 178.576 177.300 -0.030 0.000 1.149 264 P CA 1.277 64.371 63.100 -0.010 0.000 0.817 264 P CB -0.185 31.521 31.700 0.009 0.000 0.785 265 E N -0.566 119.622 120.200 -0.021 0.000 2.268 265 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 265 E C 1.603 178.170 176.600 -0.054 0.000 0.995 265 E CA 0.946 57.308 56.400 -0.063 0.000 0.836 265 E CB -1.519 28.119 29.700 -0.104 0.000 0.763 265 E HN 0.193 nan 8.360 nan 0.000 0.491 266 c N 1.385 119.944 118.600 -0.068 0.000 2.425 266 c HA -0.027 4.543 4.570 -0.000 0.000 0.277 266 c C 2.609 176.649 174.090 -0.083 0.000 1.280 266 c CA 0.712 56.976 56.329 -0.109 0.000 1.744 266 c CB -0.558 41.819 42.510 -0.221 0.000 1.989 266 c HN 0.379 nan 8.230 nan 0.000 0.491 267 K N 0.608 120.962 120.400 -0.077 0.000 2.025 267 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 267 K C 2.243 178.809 176.600 -0.057 0.000 1.049 267 K CA 1.179 57.424 56.287 -0.070 0.000 0.933 267 K CB -0.385 32.075 32.500 -0.067 0.000 0.714 267 K HN 0.518 nan 8.250 nan 0.000 0.438 268 R N 0.709 121.181 120.500 -0.047 0.000 2.152 268 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 268 R C 1.228 177.541 176.300 0.022 0.000 1.117 268 R CA 1.109 57.191 56.100 -0.030 0.000 0.981 268 R CB -0.072 30.206 30.300 -0.037 0.000 0.870 268 R HN 0.169 nan 8.270 nan 0.000 0.451 269 D N 0.185 120.603 120.400 0.030 0.000 2.363 269 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 269 D C 0.287 176.666 176.300 0.133 0.000 0.994 269 D CA 0.245 54.309 54.000 0.107 0.000 0.890 269 D CB 0.124 40.986 40.800 0.103 0.000 0.906 269 D HN 0.041 nan 8.370 nan 0.000 0.530 270 R N 0.511 121.041 120.500 0.050 0.000 3.627 270 R HA -0.166 4.174 4.340 -0.000 0.000 0.281 270 R C -0.436 175.877 176.300 0.022 0.000 1.140 270 R CA 0.500 56.612 56.100 0.020 0.000 0.761 270 R CB -2.056 28.273 30.300 0.050 0.000 1.181 270 R HN 0.238 nan 8.270 nan 0.000 0.472 271 D N -0.135 120.257 120.400 -0.012 0.000 2.340 271 D HA 0.171 4.811 4.640 -0.000 0.000 0.220 271 D C 0.865 177.100 176.300 -0.108 0.000 1.039 271 D CA 0.416 54.383 54.000 -0.056 0.000 0.866 271 D CB 0.330 41.071 40.800 -0.097 0.000 0.913 271 D HN 0.185 nan 8.370 nan 0.000 0.523 272 I N 0.000 120.512 120.570 -0.096 0.000 2.984 272 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 272 I CA 0.000 61.237 61.300 -0.105 0.000 1.566 272 I CB 0.000 37.920 38.000 -0.133 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494