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 2pnr_1_F DATA FIRST_RESID 14 DATA SEQUENCE KQIERYSRFS PSPLSIKQFL DFGRDNACEK TSYMFLRKEL PVRLANTMRE DATA SEQUENCE VNLLPDNLLN RPSVGLVQSW YMQSFLELLE YENKSPEDPQ VLDNFLQVLI DATA SEQUENCE KVRNRHNDVV PTMAQGVIEY KEKXXXXXXX STNIQYFLDR FYTNRISFRM DATA SEQUENCE LINQHTLLFG GDTNPVHPKH IGSIDPTCNV ADVVKDAYET AKMLCEQYYL DATA SEQUENCE VAPELEVEEF NAKAPDKPIQ VVYVPSHLFH MLFELFKNSM RATVELYEDX DATA SEQUENCE XXXYPAVKTL VTLGKEDLSI KISDLGGGVP LRKIDRLFNY MXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXGLPISRL YARYFQGDLK LYSMEGVGTD AVIYLKALSS DATA SEQUENCE ESFERLPVFN KSAWRHYKTX XXADDWS 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.675 176.600 0.124 0.000 0.988 14 K CA 0.000 56.334 56.287 0.078 0.000 0.838 14 K CB 0.000 32.533 32.500 0.055 0.000 1.064 15 Q N 0.912 120.836 119.800 0.206 0.000 2.046 15 Q HA 0.034 4.374 4.340 0.000 0.000 0.200 15 Q C 1.846 178.139 176.000 0.489 0.000 0.975 15 Q CA 2.032 58.049 55.803 0.357 0.000 0.836 15 Q CB -0.059 28.923 28.738 0.407 0.000 0.896 15 Q HN 0.451 nan 8.270 nan 0.000 0.428 16 I N 0.653 121.425 120.570 0.336 0.000 2.091 16 I HA -0.314 3.856 4.170 0.000 0.000 0.239 16 I C 2.427 178.593 176.117 0.082 0.000 1.061 16 I CA 1.555 62.886 61.300 0.051 0.000 1.317 16 I CB -0.392 37.538 38.000 -0.117 0.000 1.031 16 I HN 0.209 nan 8.210 nan 0.000 0.401 17 E N 1.004 121.240 120.200 0.061 0.000 2.097 17 E HA -0.293 4.057 4.350 0.000 0.000 0.196 17 E C 2.327 178.918 176.600 -0.014 0.000 1.000 17 E CA 1.571 57.990 56.400 0.031 0.000 0.804 17 E CB -0.128 29.584 29.700 0.019 0.000 0.740 17 E HN 0.241 nan 8.360 nan 0.000 0.454 18 R N -1.159 119.328 120.500 -0.020 0.000 2.075 18 R HA -0.161 4.180 4.340 0.000 0.000 0.232 18 R C 1.809 177.865 176.300 -0.407 0.000 1.126 18 R CA 1.545 57.512 56.100 -0.222 0.000 0.963 18 R CB -0.264 29.933 30.300 -0.171 0.000 0.858 18 R HN 0.304 nan 8.270 nan 0.000 0.435 19 Y N 0.366 120.697 120.300 0.051 0.000 2.395 19 Y HA -0.072 4.478 4.550 0.000 0.000 0.293 19 Y C 2.659 178.664 175.900 0.175 0.000 1.123 19 Y CA 1.505 59.756 58.100 0.252 0.000 1.227 19 Y CB 0.209 38.919 38.460 0.417 0.000 1.012 19 Y HN 0.233 nan 8.280 nan 0.000 0.552 20 S N -0.427 115.385 115.700 0.187 0.000 2.461 20 S HA -0.120 4.350 4.470 0.000 0.000 0.228 20 S C 1.892 176.608 174.600 0.195 0.000 1.005 20 S CA 0.635 58.955 58.200 0.201 0.000 0.942 20 S CB -0.258 63.035 63.200 0.155 0.000 0.776 20 S HN 0.355 nan 8.310 nan 0.000 0.514 21 R N 0.058 120.563 120.500 0.008 0.000 2.236 21 R HA 0.292 4.632 4.340 0.000 0.000 0.208 21 R C -0.201 176.081 176.300 -0.031 0.000 1.036 21 R CA -0.003 56.065 56.100 -0.054 0.000 1.001 21 R CB -0.190 29.999 30.300 -0.186 0.000 0.896 21 R HN 0.407 nan 8.270 nan 0.000 0.464 22 F N 0.433 120.419 119.950 0.059 0.000 2.506 22 F HA 0.072 4.599 4.527 0.000 0.000 0.351 22 F C 0.584 176.434 175.800 0.083 0.000 1.136 22 F CA -0.345 57.684 58.000 0.048 0.000 1.298 22 F CB 1.057 40.084 39.000 0.045 0.000 1.145 22 F HN -0.081 nan 8.300 nan 0.000 0.593 23 S N 3.709 119.588 115.700 0.298 0.000 2.457 23 S HA 0.315 4.786 4.470 0.000 0.000 0.289 23 S C -2.330 172.372 174.600 0.170 0.000 1.163 23 S CA -1.374 56.943 58.200 0.194 0.000 1.078 23 S CB 1.117 64.399 63.200 0.136 0.000 0.987 23 S HN 0.266 nan 8.310 nan 0.000 0.482 24 P HA 0.034 nan 4.420 nan 0.000 0.267 24 P C -0.842 176.536 177.300 0.130 0.000 1.195 24 P CA 0.158 63.349 63.100 0.153 0.000 0.773 24 P CB 0.351 32.147 31.700 0.160 0.000 0.837 25 S N 3.385 119.168 115.700 0.137 0.000 2.474 25 S HA 0.439 4.909 4.470 0.000 0.000 0.321 25 S C -2.413 172.304 174.600 0.194 0.000 1.080 25 S CA -1.142 57.149 58.200 0.153 0.000 1.106 25 S CB 0.743 64.048 63.200 0.175 0.000 0.984 25 S HN 0.301 nan 8.310 nan 0.000 0.464 26 P HA 0.404 nan 4.420 nan 0.000 0.275 26 P C -1.045 176.400 177.300 0.242 0.000 1.227 26 P CA -0.368 62.852 63.100 0.200 0.000 0.781 26 P CB 0.532 32.313 31.700 0.136 0.000 0.906 27 L N 1.347 122.740 121.223 0.282 0.000 2.370 27 L HA 0.518 4.858 4.340 0.000 0.000 0.266 27 L C 0.444 177.491 176.870 0.294 0.000 1.002 27 L CA -0.714 54.206 54.840 0.133 0.000 0.818 27 L CB 2.197 44.051 42.059 -0.342 0.000 1.325 27 L HN 0.379 nan 8.230 nan 0.000 0.418 28 S N 0.897 116.618 115.700 0.035 0.000 2.687 28 S HA 0.497 4.967 4.470 0.000 0.000 0.283 28 S C 0.951 175.559 174.600 0.015 0.000 1.170 28 S CA -0.817 57.260 58.200 -0.205 0.000 1.008 28 S CB 1.447 64.126 63.200 -0.868 0.000 1.026 28 S HN 0.567 nan 8.310 nan 0.000 0.541 29 I N 0.633 121.085 120.570 -0.197 0.000 2.614 29 I HA -0.107 4.063 4.170 0.000 0.000 0.258 29 I C 2.580 178.642 176.117 -0.092 0.000 1.189 29 I CA 1.016 62.188 61.300 -0.213 0.000 1.462 29 I CB -0.267 37.431 38.000 -0.503 0.000 1.092 29 I HN 0.788 nan 8.210 nan 0.000 0.442 30 K N 0.803 121.112 120.400 -0.153 0.000 2.062 30 K HA -0.173 4.147 4.320 0.000 0.000 0.205 30 K C 2.121 178.686 176.600 -0.059 0.000 1.051 30 K CA 1.211 57.433 56.287 -0.109 0.000 0.941 30 K CB 0.065 32.480 32.500 -0.143 0.000 0.719 30 K HN 0.337 nan 8.250 nan 0.000 0.440 31 Q N -0.417 119.326 119.800 -0.096 0.000 2.050 31 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 31 Q C 2.023 177.988 176.000 -0.058 0.000 0.980 31 Q CA 1.799 57.535 55.803 -0.111 0.000 0.840 31 Q CB -0.196 28.410 28.738 -0.220 0.000 0.898 31 Q HN 0.227 nan 8.270 nan 0.000 0.424 32 F N 0.560 120.482 119.950 -0.048 0.000 2.091 32 F HA -0.262 4.265 4.527 0.000 0.000 0.299 32 F C 2.199 178.022 175.800 0.039 0.000 1.103 32 F CA 1.168 59.169 58.000 0.001 0.000 1.228 32 F CB -0.546 38.433 39.000 -0.034 0.000 0.984 32 F HN 0.103 nan 8.300 nan 0.000 0.477 33 L N 0.063 121.387 121.223 0.168 0.000 2.027 33 L HA -0.193 4.147 4.340 0.000 0.000 0.206 33 L C 1.996 178.902 176.870 0.060 0.000 1.074 33 L CA 1.864 56.745 54.840 0.069 0.000 0.745 33 L CB -0.882 41.173 42.059 -0.007 0.000 0.898 33 L HN -0.006 nan 8.230 nan 0.000 0.433 34 D N -0.802 119.631 120.400 0.054 0.000 2.092 34 D HA -0.263 4.377 4.640 0.000 0.000 0.193 34 D C 2.017 178.360 176.300 0.071 0.000 0.994 34 D CA 1.775 55.799 54.000 0.040 0.000 0.828 34 D CB -0.463 40.355 40.800 0.030 0.000 0.963 34 D HN 0.383 nan 8.370 nan 0.000 0.450 35 F N 1.662 121.593 119.950 -0.032 0.000 2.043 35 F HA -0.131 4.396 4.527 0.000 0.000 0.297 35 F C 2.216 178.027 175.800 0.019 0.000 1.121 35 F CA 2.267 60.257 58.000 -0.018 0.000 1.199 35 F CB -0.572 38.397 39.000 -0.052 0.000 0.968 35 F HN -0.020 nan 8.300 nan 0.000 0.478 36 G N -0.643 108.184 108.800 0.045 0.000 2.848 36 G HA2 -0.110 3.850 3.960 0.000 0.000 0.208 36 G HA3 -0.110 3.850 3.960 0.000 0.000 0.208 36 G C 1.617 176.441 174.900 -0.127 0.000 1.152 36 G CA 0.332 45.363 45.100 -0.115 0.000 0.789 36 G HN 0.406 nan 8.290 nan 0.000 0.531 37 R N -0.915 119.529 120.500 -0.094 0.000 2.394 37 R HA 0.113 4.454 4.340 0.000 0.000 0.220 37 R C 0.975 177.227 176.300 -0.080 0.000 0.887 37 R CA 0.500 56.557 56.100 -0.071 0.000 1.034 37 R CB 0.366 30.644 30.300 -0.037 0.000 1.179 37 R HN 0.210 nan 8.270 nan 0.000 0.561 38 D N -0.239 120.099 120.400 -0.102 0.000 3.161 38 D HA 0.013 4.653 4.640 0.000 0.000 0.287 38 D C 1.062 177.281 176.300 -0.136 0.000 1.343 38 D CA 0.448 54.394 54.000 -0.089 0.000 1.070 38 D CB -0.126 40.641 40.800 -0.055 0.000 1.188 38 D HN 0.076 nan 8.370 nan 0.000 0.409 39 N N 0.206 118.778 118.700 -0.214 0.000 2.009 39 N HA -0.151 4.589 4.740 0.000 0.000 0.195 39 N C 0.446 175.744 175.510 -0.354 0.000 1.076 39 N CA 2.063 54.937 53.050 -0.293 0.000 0.863 39 N CB -0.071 38.162 38.487 -0.424 0.000 1.062 39 N HN 0.211 nan 8.380 nan 0.000 0.425 40 A N -0.474 121.941 122.820 -0.675 0.000 2.869 40 A HA -0.192 4.128 4.320 0.000 0.000 0.280 40 A C 0.240 177.826 177.584 0.003 0.000 1.458 40 A CA 0.715 52.569 52.037 -0.306 0.000 0.776 40 A CB -2.551 16.366 19.000 -0.138 0.000 1.028 40 A HN 0.530 nan 8.150 nan 0.000 0.547 41 C N 0.380 119.618 119.300 -0.103 0.000 2.168 41 C HA 0.513 4.973 4.460 0.000 0.000 0.333 41 C C 1.736 176.675 174.990 -0.086 0.000 1.106 41 C CA 0.338 59.347 59.018 -0.015 0.000 1.574 41 C CB -0.980 26.774 27.740 0.024 0.000 2.055 41 C HN 0.859 nan 8.230 nan 0.000 0.473 42 E N 3.146 123.048 120.200 -0.497 0.000 2.233 42 E HA -0.248 4.102 4.350 0.000 0.000 0.199 42 E C 1.792 178.179 176.600 -0.355 0.000 1.004 42 E CA 1.723 57.461 56.400 -1.104 0.000 0.819 42 E CB 0.133 29.228 29.700 -1.008 0.000 0.738 42 E HN 0.794 nan 8.360 nan 0.000 0.478 43 K N -0.616 119.700 120.400 -0.140 0.000 2.103 43 K HA -0.055 4.265 4.320 0.000 0.000 0.204 43 K C 2.195 178.867 176.600 0.120 0.000 1.052 43 K CA 1.558 57.842 56.287 -0.004 0.000 0.945 43 K CB 0.014 32.509 32.500 -0.009 0.000 0.722 43 K HN 0.164 nan 8.250 nan 0.000 0.443 44 T N 0.492 115.134 114.554 0.145 0.000 2.701 44 T HA -0.143 4.207 4.350 0.000 0.000 0.263 44 T C 2.015 176.859 174.700 0.239 0.000 1.040 44 T CA 1.468 63.694 62.100 0.208 0.000 1.147 44 T CB -0.351 68.702 68.868 0.309 0.000 0.865 44 T HN 0.164 nan 8.240 nan 0.000 0.426 45 S N 0.285 116.204 115.700 0.364 0.000 2.368 45 S HA -0.232 4.238 4.470 0.000 0.000 0.226 45 S C 1.865 176.669 174.600 0.341 0.000 1.044 45 S CA 1.902 60.356 58.200 0.424 0.000 1.062 45 S CB -0.706 62.950 63.200 0.761 0.000 0.931 45 S HN 0.584 nan 8.310 nan 0.000 0.440 46 Y N 1.800 122.174 120.300 0.122 0.000 2.081 46 Y HA -0.217 4.333 4.550 0.000 0.000 0.280 46 Y C 2.234 177.968 175.900 -0.276 0.000 1.163 46 Y CA 2.339 60.295 58.100 -0.240 0.000 1.135 46 Y CB -0.519 37.746 38.460 -0.325 0.000 0.970 46 Y HN 0.243 nan 8.280 nan 0.000 0.498 47 M N -0.932 118.524 119.600 -0.239 0.000 2.108 47 M HA -0.216 4.264 4.480 0.000 0.000 0.261 47 M C 2.234 178.412 176.300 -0.204 0.000 1.066 47 M CA 1.713 56.846 55.300 -0.278 0.000 1.107 47 M CB -1.689 30.902 32.600 -0.016 0.000 1.356 47 M HN 0.475 nan 8.290 nan 0.000 0.406 48 F N 1.303 121.149 119.950 -0.174 0.000 2.084 48 F HA -0.129 4.398 4.527 0.000 0.000 0.296 48 F C 2.136 177.867 175.800 -0.115 0.000 1.111 48 F CA 1.465 59.385 58.000 -0.133 0.000 1.224 48 F CB -0.397 38.527 39.000 -0.127 0.000 0.991 48 F HN -0.028 nan 8.300 nan 0.000 0.471 49 L N 0.639 121.850 121.223 -0.020 0.000 2.131 49 L HA -0.186 4.154 4.340 0.000 0.000 0.210 49 L C 2.566 179.367 176.870 -0.114 0.000 1.092 49 L CA 1.595 56.413 54.840 -0.037 0.000 0.759 49 L CB -0.815 41.378 42.059 0.223 0.000 0.903 49 L HN 0.235 nan 8.230 nan 0.000 0.435 50 R N 0.446 120.791 120.500 -0.258 0.000 2.189 50 R HA -0.135 4.205 4.340 0.000 0.000 0.223 50 R C 1.825 177.992 176.300 -0.221 0.000 1.092 50 R CA 1.127 57.073 56.100 -0.257 0.000 0.989 50 R CB -0.201 29.723 30.300 -0.627 0.000 0.876 50 R HN 0.295 nan 8.270 nan 0.000 0.457 51 K N -0.114 120.124 120.400 -0.269 0.000 2.262 51 K HA 0.019 4.339 4.320 0.000 0.000 0.200 51 K C 1.828 178.299 176.600 -0.215 0.000 1.058 51 K CA 0.653 56.829 56.287 -0.185 0.000 0.974 51 K CB 0.198 32.566 32.500 -0.220 0.000 0.910 51 K HN -0.011 nan 8.250 nan 0.000 0.484 52 E N 1.657 121.591 120.200 -0.443 0.000 2.072 52 E HA -0.060 4.290 4.350 0.000 0.000 0.191 52 E C 1.763 178.255 176.600 -0.180 0.000 0.985 52 E CA 1.036 57.183 56.400 -0.421 0.000 0.801 52 E CB -0.109 29.043 29.700 -0.914 0.000 0.750 52 E HN 0.126 nan 8.360 nan 0.000 0.452 53 L N 1.040 122.152 121.223 -0.184 0.000 2.046 53 L HA -0.088 4.252 4.340 0.000 0.000 0.208 53 L C -0.597 176.181 176.870 -0.154 0.000 1.077 53 L CA 1.480 56.221 54.840 -0.166 0.000 0.747 53 L CB -1.383 40.543 42.059 -0.223 0.000 0.896 53 L HN 0.264 nan 8.230 nan 0.000 0.432 54 P HA -0.086 nan 4.420 nan 0.000 0.223 54 P C 1.807 179.193 177.300 0.143 0.000 1.151 54 P CA 1.014 64.086 63.100 -0.047 0.000 0.787 54 P CB 0.180 31.610 31.700 -0.450 0.000 0.788 55 V N 1.199 121.228 119.914 0.192 0.000 2.270 55 V HA -0.187 3.933 4.120 0.000 0.000 0.245 55 V C 2.865 179.107 176.094 0.247 0.000 1.043 55 V CA 1.886 64.397 62.300 0.352 0.000 1.014 55 V CB -1.052 30.931 31.823 0.266 0.000 0.645 55 V HN 0.058 nan 8.190 nan 0.000 0.447 56 R N -0.395 120.224 120.500 0.198 0.000 2.096 56 R HA -0.079 4.261 4.340 0.000 0.000 0.235 56 R C 2.272 178.747 176.300 0.292 0.000 1.127 56 R CA 1.295 57.566 56.100 0.284 0.000 0.968 56 R CB -0.408 30.158 30.300 0.443 0.000 0.861 56 R HN 0.417 nan 8.270 nan 0.000 0.440 57 L N 0.024 121.317 121.223 0.117 0.000 2.093 57 L HA -0.135 4.205 4.340 0.000 0.000 0.208 57 L C 2.640 179.552 176.870 0.069 0.000 1.085 57 L CA 1.090 55.983 54.840 0.087 0.000 0.755 57 L CB -0.538 41.467 42.059 -0.090 0.000 0.904 57 L HN 0.259 nan 8.230 nan 0.000 0.435 58 A N 0.168 122.971 122.820 -0.029 0.000 1.873 58 A HA -0.206 4.114 4.320 0.000 0.000 0.215 58 A C 2.052 179.601 177.584 -0.057 0.000 1.186 58 A CA 1.725 53.660 52.037 -0.170 0.000 0.616 58 A CB -0.687 18.289 19.000 -0.040 0.000 0.823 58 A HN 0.458 nan 8.150 nan 0.000 0.442 59 N N -0.648 118.101 118.700 0.082 0.000 2.149 59 N HA -0.135 4.605 4.740 0.000 0.000 0.188 59 N C 1.655 177.165 175.510 -0.001 0.000 1.019 59 N CA 1.863 54.972 53.050 0.099 0.000 0.857 59 N CB -0.244 38.379 38.487 0.226 0.000 0.997 59 N HN 0.472 nan 8.380 nan 0.000 0.426 60 T N 1.456 116.057 114.554 0.078 0.000 2.777 60 T HA -0.043 4.307 4.350 0.000 0.000 0.266 60 T C 2.054 176.716 174.700 -0.063 0.000 1.040 60 T CA 0.875 63.008 62.100 0.055 0.000 1.141 60 T CB -0.079 68.918 68.868 0.215 0.000 0.868 60 T HN 0.175 nan 8.240 nan 0.000 0.444 61 M N 0.532 120.084 119.600 -0.081 0.000 2.106 61 M HA -0.129 4.351 4.480 0.000 0.000 0.259 61 M C 2.432 178.574 176.300 -0.264 0.000 1.068 61 M CA 1.463 56.669 55.300 -0.156 0.000 1.100 61 M CB -0.173 32.334 32.600 -0.155 0.000 1.351 61 M HN -0.022 nan 8.290 nan 0.000 0.404 62 R N 0.437 120.680 120.500 -0.429 0.000 2.096 62 R HA -0.114 4.226 4.340 0.000 0.000 0.235 62 R C 1.800 177.709 176.300 -0.651 0.000 1.127 62 R CA 1.419 57.099 56.100 -0.699 0.000 0.968 62 R CB -0.918 28.461 30.300 -1.534 0.000 0.861 62 R HN 0.593 nan 8.270 nan 0.000 0.440 63 E N 0.235 120.118 120.200 -0.529 0.000 2.158 63 E HA -0.068 4.282 4.350 0.000 0.000 0.191 63 E C 1.851 178.276 176.600 -0.291 0.000 0.982 63 E CA 0.675 56.809 56.400 -0.443 0.000 0.823 63 E CB -0.054 29.593 29.700 -0.088 0.000 0.766 63 E HN 0.039 nan 8.360 nan 0.000 0.468 64 V N 1.658 121.514 119.914 -0.096 0.000 2.970 64 V HA -0.131 3.989 4.120 0.000 0.000 0.260 64 V C 1.529 177.441 176.094 -0.302 0.000 1.100 64 V CA 1.637 63.825 62.300 -0.186 0.000 1.122 64 V CB -0.284 31.490 31.823 -0.082 0.000 0.721 64 V HN 0.152 nan 8.190 nan 0.000 0.483 65 N N -0.525 118.014 118.700 -0.267 0.000 2.412 65 N HA 0.048 4.788 4.740 0.000 0.000 0.184 65 N C 1.057 176.440 175.510 -0.212 0.000 1.101 65 N CA 0.372 53.293 53.050 -0.214 0.000 0.881 65 N CB 0.080 38.464 38.487 -0.173 0.000 0.969 65 N HN 0.350 nan 8.380 nan 0.000 0.459 66 L N 0.503 121.538 121.223 -0.313 0.000 2.628 66 L HA 0.318 4.658 4.340 0.000 0.000 0.229 66 L C -0.386 176.353 176.870 -0.219 0.000 1.137 66 L CA 0.028 54.704 54.840 -0.273 0.000 0.909 66 L CB -0.969 40.820 42.059 -0.451 0.000 1.137 66 L HN 0.125 nan 8.230 nan 0.000 0.470 67 L N 1.778 122.832 121.223 -0.280 0.000 2.439 67 L HA 0.257 4.597 4.340 0.000 0.000 0.269 67 L C -1.588 175.181 176.870 -0.168 0.000 1.179 67 L CA -1.427 53.254 54.840 -0.265 0.000 0.828 67 L CB -0.154 41.626 42.059 -0.465 0.000 1.106 67 L HN 0.032 nan 8.230 nan 0.000 0.467 68 P HA -0.023 nan 4.420 nan 0.000 0.267 68 P C 0.045 177.297 177.300 -0.080 0.000 1.205 68 P CA -0.190 62.863 63.100 -0.078 0.000 0.765 68 P CB 0.774 32.444 31.700 -0.050 0.000 0.828 69 D N 2.699 123.070 120.400 -0.049 0.000 2.158 69 D HA -0.179 4.461 4.640 0.000 0.000 0.197 69 D C 1.309 177.604 176.300 -0.008 0.000 0.995 69 D CA 1.305 55.280 54.000 -0.041 0.000 0.846 69 D CB -0.368 40.416 40.800 -0.026 0.000 0.941 69 D HN 0.456 nan 8.370 nan 0.000 0.456 70 N N -0.539 118.189 118.700 0.047 0.000 2.635 70 N HA -0.136 4.604 4.740 0.000 0.000 0.191 70 N C 1.418 177.047 175.510 0.198 0.000 1.155 70 N CA -0.060 53.057 53.050 0.111 0.000 0.927 70 N CB 0.231 38.802 38.487 0.140 0.000 0.976 70 N HN 0.166 nan 8.380 nan 0.000 0.448 71 L N -0.140 121.119 121.223 0.060 0.000 2.433 71 L HA 0.192 4.532 4.340 0.000 0.000 0.200 71 L C 1.695 178.486 176.870 -0.132 0.000 1.059 71 L CA 0.688 55.474 54.840 -0.089 0.000 0.835 71 L CB -0.280 41.538 42.059 -0.403 0.000 1.076 71 L HN 0.011 nan 8.230 nan 0.000 0.481 72 L N 0.347 121.476 121.223 -0.158 0.000 2.187 72 L HA -0.220 4.120 4.340 0.000 0.000 0.213 72 L C 2.200 179.007 176.870 -0.106 0.000 1.100 72 L CA 1.048 55.790 54.840 -0.163 0.000 0.765 72 L CB -0.429 41.535 42.059 -0.160 0.000 0.904 72 L HN 0.461 nan 8.230 nan 0.000 0.437 73 N N -0.022 118.639 118.700 -0.065 0.000 2.104 73 N HA -0.134 4.606 4.740 0.000 0.000 0.190 73 N C 0.395 175.881 175.510 -0.041 0.000 1.024 73 N CA 0.622 53.648 53.050 -0.040 0.000 0.853 73 N CB -0.061 38.419 38.487 -0.011 0.000 1.008 73 N HN 0.194 nan 8.380 nan 0.000 0.424 74 R N 1.252 121.733 120.500 -0.030 0.000 2.505 74 R HA -0.105 4.235 4.340 0.000 0.000 0.274 74 R C -1.444 174.823 176.300 -0.054 0.000 0.955 74 R CA -0.484 55.601 56.100 -0.025 0.000 1.109 74 R CB -0.625 29.664 30.300 -0.018 0.000 0.890 74 R HN 0.185 nan 8.270 nan 0.000 0.415 75 P HA -0.157 nan 4.420 nan 0.000 0.212 75 P C 1.197 178.439 177.300 -0.097 0.000 1.178 75 P CA 1.440 64.501 63.100 -0.065 0.000 0.915 75 P CB 0.089 31.763 31.700 -0.044 0.000 0.788 76 S N -0.765 114.887 115.700 -0.079 0.000 2.380 76 S HA -0.158 4.312 4.470 0.000 0.000 0.229 76 S C 1.965 176.487 174.600 -0.131 0.000 1.043 76 S CA 1.608 59.751 58.200 -0.094 0.000 1.038 76 S CB -1.369 61.808 63.200 -0.039 0.000 0.872 76 S HN -0.056 nan 8.310 nan 0.000 0.456 77 V N 1.350 121.192 119.914 -0.120 0.000 2.515 77 V HA -0.091 4.029 4.120 0.000 0.000 0.250 77 V C 2.585 178.589 176.094 -0.150 0.000 1.058 77 V CA 1.675 63.889 62.300 -0.142 0.000 1.064 77 V CB -1.477 30.249 31.823 -0.162 0.000 0.675 77 V HN 0.587 nan 8.190 nan 0.000 0.461 78 G N -0.010 108.702 108.800 -0.146 0.000 2.440 78 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 78 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 78 G C 1.567 176.337 174.900 -0.217 0.000 1.154 78 G CA 1.092 46.104 45.100 -0.147 0.000 0.767 78 G HN 0.428 nan 8.290 nan 0.000 0.552 79 L N 0.580 121.612 121.223 -0.319 0.000 2.042 79 L HA -0.030 4.310 4.340 0.000 0.000 0.210 79 L C 2.987 179.424 176.870 -0.722 0.000 1.076 79 L CA 1.268 55.732 54.840 -0.626 0.000 0.749 79 L CB -0.361 41.264 42.059 -0.724 0.000 0.893 79 L HN 0.109 nan 8.230 nan 0.000 0.432 80 V N -0.887 118.832 119.914 -0.325 0.000 2.270 80 V HA -0.321 3.799 4.120 0.000 0.000 0.245 80 V C 2.461 178.649 176.094 0.155 0.000 1.043 80 V CA 1.915 64.236 62.300 0.036 0.000 1.014 80 V CB -0.634 31.253 31.823 0.107 0.000 0.645 80 V HN 0.589 nan 8.190 nan 0.000 0.447 81 Q N 0.468 120.278 119.800 0.017 0.000 2.234 81 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 81 Q C 2.273 178.343 176.000 0.118 0.000 0.980 81 Q CA 2.144 57.972 55.803 0.041 0.000 0.869 81 Q CB -0.097 28.615 28.738 -0.044 0.000 0.912 81 Q HN 0.828 nan 8.270 nan 0.000 0.436 82 S N -1.320 114.415 115.700 0.060 0.000 2.377 82 S HA -0.097 4.373 4.470 0.000 0.000 0.223 82 S C 1.478 176.240 174.600 0.270 0.000 1.030 82 S CA 0.397 58.656 58.200 0.098 0.000 0.970 82 S CB -0.741 62.449 63.200 -0.016 0.000 0.830 82 S HN 0.481 nan 8.310 nan 0.000 0.473 83 W N 1.494 122.885 121.300 0.152 0.000 2.318 83 W HA -0.036 4.624 4.660 0.000 0.000 0.313 83 W C 2.234 178.900 176.519 0.245 0.000 1.221 83 W CA 0.453 57.881 57.345 0.137 0.000 1.266 83 W CB -1.464 28.018 29.460 0.037 0.000 1.150 83 W HN 0.346 nan 8.180 nan 0.000 0.496 84 Y N -0.588 119.973 120.300 0.434 0.000 2.181 84 Y HA -0.283 4.267 4.550 0.000 0.000 0.288 84 Y C 2.628 178.679 175.900 0.252 0.000 1.146 84 Y CA 2.171 60.504 58.100 0.389 0.000 1.164 84 Y CB -1.125 37.517 38.460 0.305 0.000 0.982 84 Y HN -0.151 nan 8.280 nan 0.000 0.515 85 M N 0.185 120.009 119.600 0.374 0.000 2.086 85 M HA -0.237 4.243 4.480 0.000 0.000 0.261 85 M C 2.244 178.711 176.300 0.279 0.000 1.067 85 M CA 1.777 57.255 55.300 0.296 0.000 1.116 85 M CB -0.658 32.069 32.600 0.212 0.000 1.348 85 M HN 0.309 nan 8.290 nan 0.000 0.407 86 Q N -0.698 119.249 119.800 0.245 0.000 2.029 86 Q HA -0.219 4.121 4.340 0.000 0.000 0.209 86 Q C 1.880 177.952 176.000 0.120 0.000 0.999 86 Q CA 3.065 58.978 55.803 0.182 0.000 0.857 86 Q CB -0.253 28.619 28.738 0.222 0.000 0.926 86 Q HN 0.636 nan 8.270 nan 0.000 0.415 87 S N 0.267 116.034 115.700 0.111 0.000 2.359 87 S HA -0.191 4.280 4.470 0.000 0.000 0.224 87 S C 1.503 176.083 174.600 -0.033 0.000 1.035 87 S CA 1.341 59.526 58.200 -0.025 0.000 1.018 87 S CB -0.635 62.468 63.200 -0.162 0.000 0.876 87 S HN 0.495 nan 8.310 nan 0.000 0.448 88 F N 2.266 122.154 119.950 -0.103 0.000 2.126 88 F HA -0.082 4.445 4.527 0.000 0.000 0.299 88 F C 1.760 177.504 175.800 -0.093 0.000 1.096 88 F CA 1.110 59.036 58.000 -0.123 0.000 1.255 88 F CB -0.460 38.506 39.000 -0.055 0.000 0.997 88 F HN 0.098 nan 8.300 nan 0.000 0.479 89 L N -0.184 120.957 121.223 -0.138 0.000 2.007 89 L HA -0.153 4.187 4.340 0.000 0.000 0.205 89 L C 2.428 179.212 176.870 -0.144 0.000 1.073 89 L CA 1.572 56.291 54.840 -0.201 0.000 0.744 89 L CB -0.956 41.092 42.059 -0.018 0.000 0.898 89 L HN 0.026 nan 8.230 nan 0.000 0.435 90 E N 0.329 120.500 120.200 -0.049 0.000 2.108 90 E HA -0.285 4.065 4.350 0.000 0.000 0.203 90 E C 2.169 178.810 176.600 0.069 0.000 1.022 90 E CA 1.595 58.005 56.400 0.016 0.000 0.823 90 E CB -0.258 29.445 29.700 0.006 0.000 0.744 90 E HN 0.374 nan 8.360 nan 0.000 0.456 91 L N 0.170 121.365 121.223 -0.047 0.000 2.465 91 L HA -0.121 4.219 4.340 0.000 0.000 0.224 91 L C 1.913 178.793 176.870 0.018 0.000 1.145 91 L CA -0.002 54.835 54.840 -0.006 0.000 0.834 91 L CB 0.063 42.028 42.059 -0.158 0.000 0.944 91 L HN 0.143 nan 8.230 nan 0.000 0.451 92 L N -0.554 120.579 121.223 -0.150 0.000 2.418 92 L HA -0.047 4.294 4.340 0.000 0.000 0.218 92 L C 2.349 179.181 176.870 -0.063 0.000 1.125 92 L CA 1.155 55.876 54.840 -0.198 0.000 0.835 92 L CB -0.363 41.449 42.059 -0.410 0.000 0.953 92 L HN 0.255 nan 8.230 nan 0.000 0.454 93 E N -1.173 119.006 120.200 -0.035 0.000 2.267 93 E HA -0.244 4.106 4.350 0.000 0.000 0.197 93 E C 0.859 177.263 176.600 -0.327 0.000 0.998 93 E CA 1.221 57.499 56.400 -0.205 0.000 0.830 93 E CB -0.321 29.181 29.700 -0.330 0.000 0.751 93 E HN 0.536 nan 8.360 nan 0.000 0.491 94 Y N 0.956 121.274 120.300 0.029 0.000 2.495 94 Y HA 0.085 4.635 4.550 0.000 0.000 0.293 94 Y C 2.000 177.893 175.900 -0.012 0.000 1.186 94 Y CA 0.010 58.152 58.100 0.070 0.000 1.266 94 Y CB -0.139 38.416 38.460 0.159 0.000 1.101 94 Y HN 0.032 nan 8.280 nan 0.000 0.517 95 E N 2.308 122.532 120.200 0.040 0.000 2.065 95 E HA -0.244 4.106 4.350 0.000 0.000 0.201 95 E C 0.607 177.222 176.600 0.024 0.000 1.016 95 E CA 2.042 58.456 56.400 0.022 0.000 0.818 95 E CB -0.086 29.629 29.700 0.025 0.000 0.749 95 E HN 0.467 nan 8.360 nan 0.000 0.453 96 N N -0.363 118.350 118.700 0.022 0.000 2.622 96 N HA 0.166 4.906 4.740 0.000 0.000 0.304 96 N C -1.277 174.253 175.510 0.033 0.000 1.844 96 N CA -0.279 52.789 53.050 0.030 0.000 0.886 96 N CB 0.430 38.929 38.487 0.019 0.000 1.366 96 N HN -0.029 nan 8.380 nan 0.000 0.491 97 K N -0.042 120.400 120.400 0.071 0.000 2.110 97 K HA 0.342 4.662 4.320 0.000 0.000 0.263 97 K C -0.348 176.317 176.600 0.109 0.000 0.975 97 K CA -0.663 55.661 56.287 0.063 0.000 0.895 97 K CB 1.603 34.128 32.500 0.042 0.000 1.060 97 K HN 0.144 nan 8.250 nan 0.000 0.448 98 S N 2.690 118.411 115.700 0.036 0.000 2.475 98 S HA 0.200 4.670 4.470 0.000 0.000 0.281 98 S C -1.415 173.137 174.600 -0.081 0.000 1.198 98 S CA -1.780 56.427 58.200 0.012 0.000 1.063 98 S CB 0.675 63.873 63.200 -0.004 0.000 0.972 98 S HN 0.421 nan 8.310 nan 0.000 0.486 99 P HA -0.098 nan 4.420 nan 0.000 0.222 99 P C 1.036 178.225 177.300 -0.184 0.000 1.147 99 P CA 0.650 63.556 63.100 -0.324 0.000 0.790 99 P CB 0.214 31.791 31.700 -0.205 0.000 0.780 100 E N 0.831 120.974 120.200 -0.095 0.000 2.086 100 E HA -0.186 4.164 4.350 0.000 0.000 0.200 100 E C 0.587 177.145 176.600 -0.070 0.000 1.012 100 E CA 1.188 57.549 56.400 -0.065 0.000 0.812 100 E CB -1.042 28.636 29.700 -0.038 0.000 0.743 100 E HN 0.361 nan 8.360 nan 0.000 0.453 101 D N 0.579 120.935 120.400 -0.073 0.000 2.383 101 D HA -0.016 4.624 4.640 0.000 0.000 0.252 101 D C -1.455 174.800 176.300 -0.076 0.000 1.166 101 D CA -1.454 52.511 54.000 -0.059 0.000 0.879 101 D CB 1.140 41.914 40.800 -0.044 0.000 1.164 101 D HN -0.121 nan 8.370 nan 0.000 0.462 102 P HA -0.229 nan 4.420 nan 0.000 0.216 102 P C 1.219 178.496 177.300 -0.038 0.000 1.150 102 P CA 0.989 64.057 63.100 -0.052 0.000 0.837 102 P CB 0.353 32.035 31.700 -0.030 0.000 0.786 103 Q N 0.724 120.512 119.800 -0.020 0.000 2.112 103 Q HA -0.133 4.208 4.340 0.000 0.000 0.206 103 Q C 2.158 178.173 176.000 0.026 0.000 0.987 103 Q CA 1.748 57.555 55.803 0.007 0.000 0.858 103 Q CB -1.499 27.245 28.738 0.010 0.000 0.905 103 Q HN 0.029 nan 8.270 nan 0.000 0.420 104 V N 0.181 120.094 119.914 -0.002 0.000 2.231 104 V HA -0.302 3.818 4.120 0.000 0.000 0.248 104 V C 2.226 178.321 176.094 0.002 0.000 1.054 104 V CA 1.863 64.182 62.300 0.032 0.000 1.015 104 V CB -0.797 30.961 31.823 -0.108 0.000 0.638 104 V HN 0.313 nan 8.190 nan 0.000 0.444 105 L N 0.205 121.349 121.223 -0.132 0.000 2.129 105 L HA -0.212 4.128 4.340 0.000 0.000 0.212 105 L C 1.998 178.923 176.870 0.091 0.000 1.087 105 L CA 1.970 56.764 54.840 -0.076 0.000 0.757 105 L CB -1.040 40.948 42.059 -0.119 0.000 0.896 105 L HN 0.384 nan 8.230 nan 0.000 0.434 106 D N -1.400 119.041 120.400 0.068 0.000 2.137 106 D HA -0.078 4.562 4.640 0.000 0.000 0.202 106 D C 1.966 178.321 176.300 0.093 0.000 0.970 106 D CA 0.928 54.978 54.000 0.083 0.000 0.837 106 D CB -0.223 40.610 40.800 0.055 0.000 0.981 106 D HN 0.414 nan 8.370 nan 0.000 0.475 107 N N -0.318 118.450 118.700 0.113 0.000 2.106 107 N HA -0.135 4.606 4.740 0.000 0.000 0.188 107 N C 1.556 177.105 175.510 0.065 0.000 1.029 107 N CA 0.420 53.548 53.050 0.131 0.000 0.848 107 N CB -0.155 38.479 38.487 0.244 0.000 1.007 107 N HN 0.028 nan 8.380 nan 0.000 0.423 108 F N 2.098 121.959 119.950 -0.149 0.000 2.126 108 F HA -0.116 4.411 4.527 0.000 0.000 0.299 108 F C 2.088 177.783 175.800 -0.174 0.000 1.096 108 F CA 0.874 58.660 58.000 -0.356 0.000 1.255 108 F CB -0.435 38.412 39.000 -0.255 0.000 0.997 108 F HN -0.041 nan 8.300 nan 0.000 0.479 109 L N 0.346 121.593 121.223 0.039 0.000 2.127 109 L HA -0.226 4.114 4.340 0.000 0.000 0.211 109 L C 2.239 179.062 176.870 -0.079 0.000 1.089 109 L CA 1.818 56.681 54.840 0.039 0.000 0.757 109 L CB -0.754 41.430 42.059 0.207 0.000 0.899 109 L HN 0.275 nan 8.230 nan 0.000 0.434 110 Q N -1.391 118.362 119.800 -0.078 0.000 2.137 110 Q HA -0.097 4.244 4.340 0.000 0.000 0.198 110 Q C 2.182 178.095 176.000 -0.145 0.000 0.960 110 Q CA 1.505 57.263 55.803 -0.075 0.000 0.847 110 Q CB 0.005 28.728 28.738 -0.025 0.000 0.915 110 Q HN 0.490 nan 8.270 nan 0.000 0.448 111 V N 1.489 121.266 119.914 -0.227 0.000 2.332 111 V HA -0.282 3.838 4.120 0.000 0.000 0.248 111 V C 2.254 178.145 176.094 -0.338 0.000 1.055 111 V CA 1.517 63.657 62.300 -0.266 0.000 1.038 111 V CB -0.609 31.008 31.823 -0.344 0.000 0.651 111 V HN 0.333 nan 8.190 nan 0.000 0.450 112 L N -0.616 120.321 121.223 -0.477 0.000 2.017 112 L HA -0.185 4.156 4.340 0.000 0.000 0.208 112 L C 2.404 179.139 176.870 -0.224 0.000 1.073 112 L CA 1.769 56.358 54.840 -0.417 0.000 0.745 112 L CB -0.568 41.205 42.059 -0.478 0.000 0.894 112 L HN 0.245 nan 8.230 nan 0.000 0.432 113 I N -0.245 120.231 120.570 -0.157 0.000 2.335 113 I HA -0.320 3.850 4.170 0.000 0.000 0.251 113 I C 2.652 178.711 176.117 -0.097 0.000 1.129 113 I CA 1.375 62.622 61.300 -0.089 0.000 1.402 113 I CB -0.262 37.704 38.000 -0.055 0.000 1.069 113 I HN 0.237 nan 8.210 nan 0.000 0.424 114 K N 0.543 120.870 120.400 -0.121 0.000 2.031 114 K HA -0.123 4.197 4.320 0.000 0.000 0.205 114 K C 2.098 178.622 176.600 -0.127 0.000 1.049 114 K CA 1.553 57.773 56.287 -0.113 0.000 0.939 114 K CB 0.068 32.505 32.500 -0.104 0.000 0.717 114 K HN 0.319 nan 8.250 nan 0.000 0.438 115 V N -0.892 118.926 119.914 -0.160 0.000 2.667 115 V HA -0.078 4.042 4.120 0.000 0.000 0.252 115 V C 2.219 178.247 176.094 -0.110 0.000 1.065 115 V CA 1.191 63.392 62.300 -0.164 0.000 1.083 115 V CB -0.546 31.086 31.823 -0.318 0.000 0.692 115 V HN 0.251 nan 8.190 nan 0.000 0.468 116 R N 0.969 121.400 120.500 -0.115 0.000 2.081 116 R HA -0.156 4.184 4.340 0.000 0.000 0.235 116 R C 2.047 178.329 176.300 -0.030 0.000 1.131 116 R CA 2.126 58.193 56.100 -0.056 0.000 0.960 116 R CB -0.416 29.857 30.300 -0.046 0.000 0.856 116 R HN 0.614 nan 8.270 nan 0.000 0.436 117 N N 0.297 118.958 118.700 -0.066 0.000 2.376 117 N HA -0.054 4.686 4.740 0.000 0.000 0.177 117 N C 1.727 177.134 175.510 -0.171 0.000 1.024 117 N CA 0.581 53.576 53.050 -0.092 0.000 0.893 117 N CB -0.235 38.194 38.487 -0.097 0.000 0.980 117 N HN 0.204 nan 8.380 nan 0.000 0.439 118 R N 0.062 120.441 120.500 -0.203 0.000 2.115 118 R HA -0.047 4.293 4.340 0.000 0.000 0.230 118 R C 0.149 176.143 176.300 -0.510 0.000 1.111 118 R CA 1.036 56.850 56.100 -0.477 0.000 0.976 118 R CB -0.032 30.017 30.300 -0.419 0.000 0.870 118 R HN 0.367 nan 8.270 nan 0.000 0.445 119 H N -0.323 118.618 119.070 -0.215 0.000 2.490 119 H HA 0.117 4.673 4.556 0.000 0.000 0.285 119 H C -0.707 174.607 175.328 -0.022 0.000 1.127 119 H CA -0.742 55.256 56.048 -0.083 0.000 0.993 119 H CB -0.282 29.427 29.762 -0.087 0.000 1.653 119 H HN 0.274 nan 8.280 nan 0.000 0.557 120 N N -0.794 117.919 118.700 0.021 0.000 2.483 120 N HA 0.029 4.769 4.740 0.000 0.000 0.269 120 N C 0.078 175.623 175.510 0.058 0.000 1.209 120 N CA -0.282 52.785 53.050 0.030 0.000 0.969 120 N CB 1.103 39.587 38.487 -0.006 0.000 1.173 120 N HN -0.056 nan 8.380 nan 0.000 0.475 121 D N 0.581 121.011 120.400 0.049 0.000 2.395 121 D HA 0.093 4.733 4.640 0.000 0.000 0.213 121 D C 1.147 177.464 176.300 0.029 0.000 1.110 121 D CA 0.055 54.091 54.000 0.060 0.000 0.835 121 D CB 0.307 41.117 40.800 0.016 0.000 0.965 121 D HN 0.335 nan 8.370 nan 0.000 0.505 122 V N 0.283 120.206 119.914 0.016 0.000 2.515 122 V HA -0.097 4.023 4.120 0.000 0.000 0.250 122 V C 1.209 177.326 176.094 0.037 0.000 1.058 122 V CA 1.001 63.307 62.300 0.011 0.000 1.064 122 V CB 0.168 31.992 31.823 0.001 0.000 0.675 122 V HN -0.025 nan 8.190 nan 0.000 0.461 123 V N 2.538 122.484 119.914 0.053 0.000 2.270 123 V HA 0.258 4.378 4.120 0.000 0.000 0.263 123 V C -2.339 173.835 176.094 0.133 0.000 1.066 123 V CA -1.477 60.873 62.300 0.082 0.000 0.857 123 V CB 0.653 32.519 31.823 0.072 0.000 1.099 123 V HN 0.398 nan 8.190 nan 0.000 0.476 124 P HA 0.156 nan 4.420 nan 0.000 0.264 124 P C 0.870 178.285 177.300 0.192 0.000 1.537 124 P CA 0.321 63.523 63.100 0.169 0.000 1.189 124 P CB 0.448 32.223 31.700 0.125 0.000 1.687 125 T N 1.430 116.138 114.554 0.257 0.000 2.739 125 T HA -0.101 4.249 4.350 0.000 0.000 0.249 125 T C 1.618 176.415 174.700 0.162 0.000 1.050 125 T CA 0.750 62.990 62.100 0.234 0.000 1.165 125 T CB -0.548 68.535 68.868 0.359 0.000 0.872 125 T HN 0.204 nan 8.240 nan 0.000 0.411 126 M N 2.336 122.053 119.600 0.195 0.000 2.103 126 M HA -0.156 4.324 4.480 0.000 0.000 0.255 126 M C 2.248 178.560 176.300 0.020 0.000 1.074 126 M CA 1.973 57.291 55.300 0.030 0.000 1.090 126 M CB -1.001 31.542 32.600 -0.094 0.000 1.325 126 M HN 0.268 nan 8.290 nan 0.000 0.403 127 A N -0.953 121.951 122.820 0.140 0.000 1.877 127 A HA -0.238 4.082 4.320 0.000 0.000 0.216 127 A C 2.062 179.691 177.584 0.074 0.000 1.186 127 A CA 2.062 54.167 52.037 0.114 0.000 0.620 127 A CB -1.026 18.080 19.000 0.177 0.000 0.822 127 A HN 0.691 nan 8.150 nan 0.000 0.443 128 Q N 0.251 120.100 119.800 0.083 0.000 2.226 128 Q HA -0.026 4.314 4.340 0.000 0.000 0.204 128 Q C 1.714 177.739 176.000 0.040 0.000 0.975 128 Q CA 2.054 57.895 55.803 0.065 0.000 0.866 128 Q CB -1.016 27.764 28.738 0.070 0.000 0.915 128 Q HN 0.467 nan 8.270 nan 0.000 0.440 129 G N -0.694 108.114 108.800 0.014 0.000 2.484 129 G HA2 -0.089 3.871 3.960 0.000 0.000 0.218 129 G HA3 -0.089 3.871 3.960 0.000 0.000 0.218 129 G C 1.107 175.998 174.900 -0.016 0.000 1.130 129 G CA 0.819 45.910 45.100 -0.016 0.000 0.784 129 G HN 0.312 nan 8.290 nan 0.000 0.543 130 V N 0.539 120.440 119.914 -0.021 0.000 3.541 130 V HA 0.171 4.291 4.120 0.000 0.000 0.267 130 V C 2.309 178.457 176.094 0.090 0.000 1.213 130 V CA 0.444 62.729 62.300 -0.026 0.000 1.149 130 V CB -0.138 31.652 31.823 -0.055 0.000 0.822 130 V HN 0.369 nan 8.190 nan 0.000 0.462 131 I N 0.050 120.671 120.570 0.086 0.000 2.703 131 I HA -0.055 4.115 4.170 0.000 0.000 0.259 131 I C 2.338 178.515 176.117 0.101 0.000 1.151 131 I CA 0.784 62.142 61.300 0.096 0.000 1.470 131 I CB -0.096 37.947 38.000 0.072 0.000 1.112 131 I HN 0.276 nan 8.210 nan 0.000 0.437 132 E N 0.412 120.668 120.200 0.094 0.000 2.267 132 E HA -0.264 4.086 4.350 0.000 0.000 0.197 132 E C 1.587 178.254 176.600 0.111 0.000 0.998 132 E CA 1.129 57.577 56.400 0.080 0.000 0.830 132 E CB -0.149 29.590 29.700 0.065 0.000 0.751 132 E HN 0.505 nan 8.360 nan 0.000 0.491 133 Y N 1.709 122.000 120.300 -0.016 0.000 2.680 133 Y HA -0.140 4.410 4.550 0.000 0.000 0.303 133 Y C 1.913 177.810 175.900 -0.006 0.000 1.166 133 Y CA 0.645 58.736 58.100 -0.016 0.000 1.344 133 Y CB 0.058 38.507 38.460 -0.019 0.000 1.002 133 Y HN 0.004 nan 8.280 nan 0.000 0.537 134 K N 0.157 120.582 120.400 0.040 0.000 2.360 134 K HA -0.146 4.175 4.320 0.000 0.000 0.201 134 K C -0.271 176.286 176.600 -0.072 0.000 1.046 134 K CA 1.040 57.326 56.287 -0.003 0.000 0.945 134 K CB -0.226 32.284 32.500 0.017 0.000 0.750 134 K HN 0.337 nan 8.250 nan 0.000 0.464 135 E N 1.783 121.915 120.200 -0.113 0.000 2.167 135 E HA 0.282 4.632 4.350 0.000 0.000 0.284 135 E C -1.082 175.343 176.600 -0.292 0.000 1.016 135 E CA -0.570 55.742 56.400 -0.147 0.000 0.817 135 E CB 1.111 30.748 29.700 -0.106 0.000 1.080 135 E HN 0.123 nan 8.360 nan 0.000 0.397 145 T N 1.500 116.089 114.554 0.058 0.000 3.361 145 T HA -0.251 4.099 4.350 0.000 0.000 0.417 145 T C 0.382 175.125 174.700 0.072 0.000 0.769 145 T CA 1.647 63.796 62.100 0.081 0.000 2.085 145 T CB -2.366 66.561 68.868 0.099 0.000 1.689 145 T HN 0.936 nan 8.240 nan 0.000 0.639 146 N N -0.398 118.328 118.700 0.044 0.000 2.220 146 N HA 0.225 4.965 4.740 0.000 0.000 0.195 146 N C 1.229 176.786 175.510 0.077 0.000 1.123 146 N CA -0.124 52.932 53.050 0.010 0.000 0.874 146 N CB 0.059 38.510 38.487 -0.059 0.000 0.995 146 N HN 0.481 nan 8.380 nan 0.000 0.498 147 I N 0.811 121.435 120.570 0.090 0.000 2.353 147 I HA -0.127 4.043 4.170 0.000 0.000 0.248 147 I C 2.572 178.823 176.117 0.223 0.000 1.119 147 I CA 0.881 62.251 61.300 0.116 0.000 1.417 147 I CB -0.762 37.261 38.000 0.039 0.000 1.078 147 I HN 0.275 nan 8.210 nan 0.000 0.421 148 Q N 0.697 120.650 119.800 0.255 0.000 2.062 148 Q HA -0.325 4.015 4.340 0.000 0.000 0.209 148 Q C 2.299 178.502 176.000 0.339 0.000 0.996 148 Q CA 2.292 58.311 55.803 0.359 0.000 0.859 148 Q CB -0.963 27.928 28.738 0.254 0.000 0.920 148 Q HN 0.570 nan 8.270 nan 0.000 0.415 149 Y N 0.053 120.418 120.300 0.107 0.000 2.070 149 Y HA -0.262 4.288 4.550 0.000 0.000 0.280 149 Y C 2.009 177.955 175.900 0.075 0.000 1.148 149 Y CA 2.167 60.286 58.100 0.032 0.000 1.125 149 Y CB -0.998 37.402 38.460 -0.100 0.000 0.975 149 Y HN 0.308 nan 8.280 nan 0.000 0.492 150 F N 0.518 120.523 119.950 0.091 0.000 2.043 150 F HA -0.327 4.200 4.527 0.000 0.000 0.297 150 F C 2.011 177.743 175.800 -0.113 0.000 1.118 150 F CA 2.272 60.292 58.000 0.033 0.000 1.202 150 F CB -0.879 38.188 39.000 0.112 0.000 0.965 150 F HN 0.112 nan 8.300 nan 0.000 0.482 151 L N -0.111 120.931 121.223 -0.303 0.000 2.083 151 L HA -0.219 4.121 4.340 0.000 0.000 0.209 151 L C 2.147 178.857 176.870 -0.265 0.000 1.083 151 L CA 1.413 55.896 54.840 -0.595 0.000 0.752 151 L CB -0.844 40.786 42.059 -0.715 0.000 0.899 151 L HN 0.121 nan 8.230 nan 0.000 0.433 152 D N -0.006 120.405 120.400 0.019 0.000 2.144 152 D HA -0.138 4.502 4.640 0.000 0.000 0.199 152 D C 2.373 178.633 176.300 -0.066 0.000 0.984 152 D CA 1.137 55.208 54.000 0.119 0.000 0.834 152 D CB 0.060 40.923 40.800 0.105 0.000 0.955 152 D HN 0.263 nan 8.370 nan 0.000 0.465 153 R N -0.919 119.437 120.500 -0.239 0.000 2.100 153 R HA 0.052 4.392 4.340 0.000 0.000 0.220 153 R C 2.120 178.256 176.300 -0.274 0.000 1.091 153 R CA 0.179 56.123 56.100 -0.259 0.000 0.986 153 R CB -0.325 29.771 30.300 -0.341 0.000 0.888 153 R HN 0.131 nan 8.270 nan 0.000 0.444 154 F N 0.708 120.273 119.950 -0.642 0.000 2.046 154 F HA -0.270 4.257 4.527 0.000 0.000 0.297 154 F C 1.652 177.194 175.800 -0.431 0.000 1.123 154 F CA 1.563 59.143 58.000 -0.699 0.000 1.199 154 F CB -0.303 37.962 39.000 -1.225 0.000 0.972 154 F HN -0.093 nan 8.300 nan 0.000 0.474 155 Y N 0.384 120.608 120.300 -0.128 0.000 2.274 155 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 155 Y C 2.777 178.467 175.900 -0.351 0.000 1.145 155 Y CA 1.617 59.593 58.100 -0.207 0.000 1.203 155 Y CB -1.597 36.856 38.460 -0.011 0.000 0.984 155 Y HN 0.055 nan 8.280 nan 0.000 0.533 156 T N -0.246 114.211 114.554 -0.162 0.000 2.915 156 T HA -0.143 4.207 4.350 0.000 0.000 0.269 156 T C 1.787 176.212 174.700 -0.458 0.000 1.071 156 T CA 1.257 63.182 62.100 -0.292 0.000 1.132 156 T CB -0.268 68.510 68.868 -0.151 0.000 0.878 156 T HN 0.251 nan 8.240 nan 0.000 0.479 157 N N 0.996 119.393 118.700 -0.505 0.000 2.270 157 N HA -0.008 4.732 4.740 0.000 0.000 0.181 157 N C 1.987 176.628 175.510 -1.447 0.000 1.016 157 N CA 0.712 53.300 53.050 -0.770 0.000 0.870 157 N CB 0.062 38.188 38.487 -0.602 0.000 0.979 157 N HN 0.339 nan 8.380 nan 0.000 0.431 158 R N 0.175 120.015 120.500 -1.100 0.000 2.115 158 R HA 0.036 4.376 4.340 0.000 0.000 0.226 158 R C 2.061 178.014 176.300 -0.579 0.000 1.100 158 R CA 0.683 56.263 56.100 -0.866 0.000 0.980 158 R CB -0.586 29.507 30.300 -0.345 0.000 0.875 158 R HN 0.331 nan 8.270 nan 0.000 0.445 159 I N 1.832 122.018 120.570 -0.640 0.000 2.264 159 I HA -0.291 3.879 4.170 0.000 0.000 0.248 159 I C 2.804 178.495 176.117 -0.709 0.000 1.111 159 I CA 1.749 62.606 61.300 -0.739 0.000 1.382 159 I CB -0.338 36.947 38.000 -1.190 0.000 1.060 159 I HN 0.240 nan 8.210 nan 0.000 0.418 160 S N 0.984 116.237 115.700 -0.746 0.000 2.371 160 S HA -0.132 4.338 4.470 0.000 0.000 0.224 160 S C 2.093 176.691 174.600 -0.002 0.000 1.029 160 S CA 0.743 58.751 58.200 -0.321 0.000 0.978 160 S CB -0.940 62.203 63.200 -0.095 0.000 0.833 160 S HN 0.432 nan 8.310 nan 0.000 0.466 161 F N 1.932 121.815 119.950 -0.112 0.000 2.043 161 F HA -0.146 4.381 4.527 0.000 0.000 0.297 161 F C 3.120 178.884 175.800 -0.060 0.000 1.121 161 F CA 1.427 59.367 58.000 -0.100 0.000 1.199 161 F CB -0.347 38.535 39.000 -0.196 0.000 0.968 161 F HN 0.159 nan 8.300 nan 0.000 0.478 162 R N -0.084 120.490 120.500 0.123 0.000 2.080 162 R HA -0.241 4.099 4.340 0.000 0.000 0.236 162 R C 2.145 178.505 176.300 0.100 0.000 1.137 162 R CA 1.941 58.093 56.100 0.088 0.000 0.943 162 R CB -0.624 29.717 30.300 0.068 0.000 0.846 162 R HN 0.259 nan 8.270 nan 0.000 0.431 163 M N 1.053 120.703 119.600 0.084 0.000 2.082 163 M HA -0.187 4.293 4.480 0.000 0.000 0.258 163 M C 1.832 178.196 176.300 0.106 0.000 1.069 163 M CA 1.781 57.126 55.300 0.074 0.000 1.102 163 M CB -0.248 32.413 32.600 0.101 0.000 1.336 163 M HN 0.117 nan 8.290 nan 0.000 0.404 164 L N -0.897 120.461 121.223 0.225 0.000 2.093 164 L HA -0.127 4.213 4.340 0.000 0.000 0.208 164 L C 2.310 179.336 176.870 0.260 0.000 1.085 164 L CA 1.015 56.057 54.840 0.337 0.000 0.755 164 L CB -0.602 41.678 42.059 0.369 0.000 0.904 164 L HN 0.367 nan 8.230 nan 0.000 0.435 165 I N -0.322 120.349 120.570 0.168 0.000 2.716 165 I HA -0.151 4.019 4.170 0.000 0.000 0.259 165 I C 1.864 178.064 176.117 0.138 0.000 1.172 165 I CA 0.496 61.870 61.300 0.122 0.000 1.478 165 I CB -0.271 37.748 38.000 0.032 0.000 1.104 165 I HN 0.323 nan 8.210 nan 0.000 0.439 166 N N 0.561 119.329 118.700 0.115 0.000 2.300 166 N HA -0.123 4.617 4.740 0.000 0.000 0.179 166 N C 1.830 177.392 175.510 0.086 0.000 1.016 166 N CA 0.818 53.919 53.050 0.084 0.000 0.876 166 N CB -0.149 38.373 38.487 0.060 0.000 0.979 166 N HN 0.330 nan 8.380 nan 0.000 0.432 167 Q N 0.387 120.260 119.800 0.122 0.000 2.119 167 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 167 Q C 1.815 177.894 176.000 0.132 0.000 0.972 167 Q CA 1.265 57.146 55.803 0.131 0.000 0.847 167 Q CB -0.475 28.413 28.738 0.250 0.000 0.903 167 Q HN 0.605 nan 8.270 nan 0.000 0.433 168 H N -0.033 119.136 119.070 0.164 0.000 2.333 168 H HA -0.068 4.488 4.556 0.000 0.000 0.302 168 H C 2.110 177.540 175.328 0.169 0.000 1.075 168 H CA 2.446 58.653 56.048 0.265 0.000 1.348 168 H CB 0.160 30.148 29.762 0.377 0.000 1.393 168 H HN 0.333 nan 8.280 nan 0.000 0.509 169 T N -1.103 113.603 114.554 0.253 0.000 2.821 169 T HA -0.113 4.237 4.350 0.000 0.000 0.267 169 T C 2.139 176.853 174.700 0.023 0.000 1.046 169 T CA 1.361 63.552 62.100 0.151 0.000 1.139 169 T CB -0.562 68.378 68.868 0.119 0.000 0.871 169 T HN 0.294 nan 8.240 nan 0.000 0.454 170 L N 0.002 121.216 121.223 -0.015 0.000 2.093 170 L HA 0.112 4.452 4.340 0.000 0.000 0.208 170 L C 2.747 179.526 176.870 -0.152 0.000 1.085 170 L CA 1.029 55.835 54.840 -0.057 0.000 0.755 170 L CB -0.469 41.570 42.059 -0.033 0.000 0.904 170 L HN 0.265 nan 8.230 nan 0.000 0.435 171 L N -1.694 119.332 121.223 -0.328 0.000 2.162 171 L HA -0.075 4.266 4.340 0.000 0.000 0.205 171 L C 1.370 177.845 176.870 -0.659 0.000 1.086 171 L CA 0.912 55.389 54.840 -0.606 0.000 0.778 171 L CB -0.026 41.418 42.059 -1.024 0.000 0.928 171 L HN 0.172 nan 8.230 nan 0.000 0.446 172 F N -1.553 118.343 119.950 -0.090 0.000 2.688 172 F HA 0.327 4.854 4.527 0.000 0.000 0.310 172 F C 1.960 177.734 175.800 -0.043 0.000 1.098 172 F CA -0.247 57.694 58.000 -0.099 0.000 1.228 172 F CB -0.813 38.060 39.000 -0.211 0.000 1.042 172 F HN -0.156 nan 8.300 nan 0.000 0.557 173 G N 0.294 109.138 108.800 0.072 0.000 2.448 173 G HA2 0.174 4.135 3.960 0.000 0.000 0.219 173 G HA3 0.174 4.135 3.960 0.000 0.000 0.219 173 G C 1.762 176.695 174.900 0.056 0.000 1.127 173 G CA 0.825 45.968 45.100 0.072 0.000 0.766 173 G HN 0.655 nan 8.290 nan 0.000 0.552 174 G N -0.258 108.567 108.800 0.041 0.000 2.157 174 G HA2 -0.268 3.693 3.960 0.000 0.000 0.239 174 G HA3 -0.268 3.693 3.960 0.000 0.000 0.239 174 G C 0.119 175.025 174.900 0.010 0.000 0.982 174 G CA 0.371 45.489 45.100 0.031 0.000 0.650 174 G HN 0.669 nan 8.290 nan 0.000 0.527 175 D N 1.728 122.127 120.400 -0.001 0.000 2.349 175 D HA 0.347 4.987 4.640 0.000 0.000 0.266 175 D C 1.866 178.154 176.300 -0.020 0.000 1.293 175 D CA 0.768 54.760 54.000 -0.014 0.000 0.926 175 D CB 0.508 41.294 40.800 -0.023 0.000 1.090 175 D HN 0.350 nan 8.370 nan 0.000 0.502 176 T N 0.691 115.234 114.554 -0.017 0.000 3.252 176 T HA 0.074 4.424 4.350 0.000 0.000 0.250 176 T C 0.638 175.321 174.700 -0.028 0.000 1.123 176 T CA -0.301 61.788 62.100 -0.019 0.000 1.006 176 T CB -0.015 68.845 68.868 -0.013 0.000 0.992 176 T HN 0.256 nan 8.240 nan 0.000 0.547 177 N N 1.935 120.613 118.700 -0.038 0.000 2.636 177 N HA 0.269 5.009 4.740 0.000 0.000 0.287 177 N C -3.056 172.412 175.510 -0.069 0.000 1.817 177 N CA -0.833 52.187 53.050 -0.050 0.000 0.842 177 N CB 1.296 39.754 38.487 -0.049 0.000 1.353 177 N HN 0.266 nan 8.380 nan 0.000 0.500 178 P HA -0.002 nan 4.420 nan 0.000 0.265 178 P C 1.429 178.643 177.300 -0.143 0.000 1.187 178 P CA -0.167 62.880 63.100 -0.090 0.000 0.766 178 P CB 1.313 32.972 31.700 -0.069 0.000 0.820 179 V N 1.760 121.554 119.914 -0.201 0.000 2.343 179 V HA -0.165 3.955 4.120 0.000 0.000 0.247 179 V C 0.873 176.647 176.094 -0.534 0.000 1.051 179 V CA 1.687 63.776 62.300 -0.351 0.000 1.036 179 V CB -1.000 30.584 31.823 -0.399 0.000 0.654 179 V HN 0.576 nan 8.190 nan 0.000 0.451 180 H N -0.414 118.484 119.070 -0.287 0.000 2.736 180 H HA 0.293 4.849 4.556 0.000 0.000 0.271 180 H C -1.805 173.381 175.328 -0.237 0.000 1.184 180 H CA -2.125 53.679 56.048 -0.406 0.000 1.378 180 H CB 1.472 30.565 29.762 -1.114 0.000 1.428 180 H HN 0.209 nan 8.280 nan 0.000 0.500 181 P HA -0.123 nan 4.420 nan 0.000 0.216 181 P C 1.275 178.601 177.300 0.044 0.000 1.150 181 P CA 0.962 64.063 63.100 0.001 0.000 0.837 181 P CB 0.641 32.336 31.700 -0.010 0.000 0.786 182 K N -2.113 118.337 120.400 0.084 0.000 2.486 182 K HA 0.019 4.339 4.320 0.000 0.000 0.194 182 K C 0.408 177.100 176.600 0.153 0.000 1.033 182 K CA 0.256 56.600 56.287 0.095 0.000 1.004 182 K CB -1.054 31.495 32.500 0.082 0.000 0.798 182 K HN 0.295 nan 8.250 nan 0.000 0.495 183 H N 0.010 119.077 119.070 -0.004 0.000 2.707 183 H HA 0.097 4.653 4.556 0.000 0.000 0.359 183 H C 0.109 175.415 175.328 -0.037 0.000 1.113 183 H CA -0.258 55.773 56.048 -0.029 0.000 1.422 183 H CB 0.498 30.255 29.762 -0.008 0.000 1.443 183 H HN -0.107 nan 8.280 nan 0.000 0.591 184 I N 3.494 124.084 120.570 0.034 0.000 2.377 184 I HA 0.212 4.382 4.170 0.000 0.000 0.282 184 I C 1.378 177.491 176.117 -0.007 0.000 1.091 184 I CA 0.402 61.701 61.300 -0.001 0.000 1.207 184 I CB -0.373 37.616 38.000 -0.018 0.000 1.429 184 I HN 0.898 nan 8.210 nan 0.000 0.491 185 G N 5.433 114.232 108.800 -0.002 0.000 2.552 185 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 185 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 185 G C 0.592 175.505 174.900 0.021 0.000 1.174 185 G CA 0.399 45.491 45.100 -0.015 0.000 0.955 185 G HN 0.577 nan 8.290 nan 0.000 0.546 186 S N -0.069 115.613 115.700 -0.030 0.000 2.540 186 S HA 0.576 5.046 4.470 0.000 0.000 0.218 186 S C 0.790 175.306 174.600 -0.139 0.000 0.977 186 S CA 0.331 58.512 58.200 -0.031 0.000 0.918 186 S CB 0.228 63.384 63.200 -0.073 0.000 0.806 186 S HN 0.666 nan 8.310 nan 0.000 0.496 187 I N 2.784 123.237 120.570 -0.195 0.000 2.342 187 I HA 0.313 4.483 4.170 0.000 0.000 0.291 187 I C -0.519 175.335 176.117 -0.439 0.000 1.010 187 I CA -0.510 60.610 61.300 -0.300 0.000 1.308 187 I CB 1.092 38.947 38.000 -0.241 0.000 1.400 187 I HN 0.032 nan 8.210 nan 0.000 0.488 188 D N 9.271 129.337 120.400 -0.557 0.000 2.359 188 D HA 0.224 4.864 4.640 0.000 0.000 0.230 188 D C -1.638 174.482 176.300 -0.300 0.000 1.118 188 D CA -2.419 51.167 54.000 -0.690 0.000 0.844 188 D CB 1.578 41.953 40.800 -0.709 0.000 1.059 188 D HN 0.219 nan 8.370 nan 0.000 0.493 189 P HA -0.030 nan 4.420 nan 0.000 0.234 189 P C 0.206 177.454 177.300 -0.087 0.000 1.167 189 P CA 0.666 63.695 63.100 -0.118 0.000 0.763 189 P CB 0.109 31.758 31.700 -0.084 0.000 0.835 190 T N -3.505 110.995 114.554 -0.089 0.000 3.839 190 T HA 0.174 4.524 4.350 0.000 0.000 0.230 190 T C -0.330 174.336 174.700 -0.056 0.000 1.095 190 T CA -0.627 61.438 62.100 -0.057 0.000 1.470 190 T CB -1.568 67.278 68.868 -0.038 0.000 0.881 190 T HN -0.034 nan 8.240 nan 0.000 0.637 191 C N 3.130 122.393 119.300 -0.062 0.000 2.663 191 C HA 0.340 4.800 4.460 0.000 0.000 0.398 191 C C 0.503 175.483 174.990 -0.016 0.000 1.356 191 C CA -0.216 58.776 59.018 -0.043 0.000 1.629 191 C CB -2.017 25.713 27.740 -0.016 0.000 2.402 191 C HN 0.751 nan 8.230 nan 0.000 0.598 192 N N 4.837 123.533 118.700 -0.007 0.000 2.663 192 N HA 0.155 4.895 4.740 0.000 0.000 0.250 192 N C 1.149 176.673 175.510 0.024 0.000 1.129 192 N CA -0.252 52.801 53.050 0.004 0.000 0.995 192 N CB 0.902 39.393 38.487 0.008 0.000 1.324 192 N HN 0.570 nan 8.380 nan 0.000 0.512 193 V N 1.191 121.117 119.914 0.019 0.000 2.313 193 V HA -0.395 3.725 4.120 0.000 0.000 0.253 193 V C 2.309 178.435 176.094 0.053 0.000 1.070 193 V CA 2.376 64.695 62.300 0.032 0.000 1.057 193 V CB -0.862 30.962 31.823 0.002 0.000 0.653 193 V HN 0.731 nan 8.190 nan 0.000 0.450 194 A N 0.121 122.966 122.820 0.040 0.000 1.908 194 A HA -0.278 4.042 4.320 0.000 0.000 0.218 194 A C 1.945 179.572 177.584 0.070 0.000 1.181 194 A CA 2.194 54.261 52.037 0.050 0.000 0.627 194 A CB -0.650 18.369 19.000 0.031 0.000 0.818 194 A HN 0.603 nan 8.150 nan 0.000 0.445 195 D N -0.281 120.159 120.400 0.067 0.000 2.144 195 D HA -0.077 4.563 4.640 0.000 0.000 0.200 195 D C 1.946 178.323 176.300 0.128 0.000 0.978 195 D CA 1.332 55.382 54.000 0.083 0.000 0.833 195 D CB -0.567 40.273 40.800 0.066 0.000 0.961 195 D HN 0.259 nan 8.370 nan 0.000 0.470 196 V N 0.675 120.673 119.914 0.140 0.000 2.515 196 V HA -0.157 3.963 4.120 0.000 0.000 0.250 196 V C 2.560 178.798 176.094 0.239 0.000 1.058 196 V CA 0.807 63.236 62.300 0.215 0.000 1.064 196 V CB -0.303 31.639 31.823 0.198 0.000 0.675 196 V HN 0.066 nan 8.190 nan 0.000 0.461 197 V N 0.037 120.066 119.914 0.193 0.000 2.358 197 V HA -0.232 3.888 4.120 0.000 0.000 0.246 197 V C 2.430 178.642 176.094 0.197 0.000 1.047 197 V CA 1.936 64.388 62.300 0.253 0.000 1.035 197 V CB -0.601 31.349 31.823 0.212 0.000 0.658 197 V HN 0.567 nan 8.190 nan 0.000 0.452 198 K N -0.267 120.212 120.400 0.132 0.000 2.026 198 K HA -0.183 4.137 4.320 0.000 0.000 0.208 198 K C 1.949 178.639 176.600 0.149 0.000 1.048 198 K CA 1.697 58.047 56.287 0.105 0.000 0.929 198 K CB -0.399 32.156 32.500 0.091 0.000 0.713 198 K HN 0.377 nan 8.250 nan 0.000 0.439 199 D N 1.000 121.522 120.400 0.204 0.000 2.103 199 D HA -0.185 4.455 4.640 0.000 0.000 0.190 199 D C 1.969 178.489 176.300 0.367 0.000 0.997 199 D CA 1.738 55.923 54.000 0.308 0.000 0.833 199 D CB -0.367 40.676 40.800 0.405 0.000 0.961 199 D HN 0.226 nan 8.370 nan 0.000 0.447 200 A N -0.087 122.870 122.820 0.228 0.000 1.940 200 A HA -0.243 4.077 4.320 0.000 0.000 0.219 200 A C 2.231 179.806 177.584 -0.015 0.000 1.176 200 A CA 1.675 53.602 52.037 -0.183 0.000 0.631 200 A CB -1.035 17.846 19.000 -0.199 0.000 0.814 200 A HN 0.414 nan 8.150 nan 0.000 0.446 201 Y N 0.434 120.506 120.300 -0.380 0.000 2.184 201 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 201 Y C 2.312 178.046 175.900 -0.276 0.000 1.129 201 Y CA 1.918 59.558 58.100 -0.767 0.000 1.144 201 Y CB -0.155 37.592 38.460 -1.188 0.000 0.995 201 Y HN 0.280 nan 8.280 nan 0.000 0.513 202 E N -0.235 119.859 120.200 -0.177 0.000 2.097 202 E HA -0.218 4.132 4.350 0.000 0.000 0.196 202 E C 2.343 178.890 176.600 -0.089 0.000 1.000 202 E CA 2.001 58.312 56.400 -0.149 0.000 0.804 202 E CB -0.822 28.897 29.700 0.031 0.000 0.740 202 E HN 0.656 nan 8.360 nan 0.000 0.454 203 T N -1.526 113.072 114.554 0.073 0.000 2.985 203 T HA 0.148 4.498 4.350 0.000 0.000 0.266 203 T C 1.954 176.821 174.700 0.277 0.000 1.076 203 T CA 1.136 63.351 62.100 0.192 0.000 1.135 203 T CB 0.071 69.134 68.868 0.326 0.000 0.890 203 T HN 0.097 nan 8.240 nan 0.000 0.480 204 A N 2.058 124.980 122.820 0.171 0.000 1.854 204 A HA 0.081 4.401 4.320 0.000 0.000 0.214 204 A C 2.397 179.907 177.584 -0.124 0.000 1.192 204 A CA 1.706 53.745 52.037 0.004 0.000 0.611 204 A CB -0.802 18.059 19.000 -0.232 0.000 0.832 204 A HN 0.586 nan 8.150 nan 0.000 0.442 205 K N -0.650 119.531 120.400 -0.365 0.000 2.074 205 K HA -0.223 4.098 4.320 0.000 0.000 0.209 205 K C 2.116 178.641 176.600 -0.125 0.000 1.048 205 K CA 1.959 58.025 56.287 -0.369 0.000 0.926 205 K CB -0.288 31.803 32.500 -0.682 0.000 0.713 205 K HN 0.536 nan 8.250 nan 0.000 0.444 206 M N 0.762 120.322 119.600 -0.066 0.000 2.065 206 M HA -0.180 4.300 4.480 0.000 0.000 0.259 206 M C 1.985 178.332 176.300 0.079 0.000 1.069 206 M CA 1.522 56.830 55.300 0.013 0.000 1.110 206 M CB -0.112 32.510 32.600 0.037 0.000 1.328 206 M HN 0.286 nan 8.290 nan 0.000 0.405 207 L N -0.121 121.184 121.223 0.136 0.000 2.450 207 L HA -0.239 4.101 4.340 0.000 0.000 0.224 207 L C 2.476 179.508 176.870 0.269 0.000 1.149 207 L CA 0.721 55.699 54.840 0.230 0.000 0.816 207 L CB -0.294 41.922 42.059 0.261 0.000 0.932 207 L HN 0.644 nan 8.230 nan 0.000 0.449 208 C N -0.353 119.049 119.300 0.170 0.000 2.668 208 C HA -0.066 4.394 4.460 0.000 0.000 0.283 208 C C 2.486 177.637 174.990 0.267 0.000 1.317 208 C CA 0.418 59.569 59.018 0.222 0.000 1.696 208 C CB -0.032 27.769 27.740 0.102 0.000 2.138 208 C HN 0.522 nan 8.230 nan 0.000 0.520 209 E N 0.466 120.758 120.200 0.152 0.000 2.279 209 E HA -0.326 4.024 4.350 0.000 0.000 0.205 209 E C 2.069 178.707 176.600 0.063 0.000 1.028 209 E CA 1.788 58.254 56.400 0.110 0.000 0.830 209 E CB -0.348 29.382 29.700 0.051 0.000 0.736 209 E HN 0.808 nan 8.360 nan 0.000 0.478 210 Q N -1.781 118.046 119.800 0.046 0.000 2.369 210 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 210 Q C 0.452 176.172 176.000 -0.467 0.000 0.963 210 Q CA 1.050 56.738 55.803 -0.192 0.000 0.894 210 Q CB 0.199 28.819 28.738 -0.197 0.000 0.965 210 Q HN 0.441 nan 8.270 nan 0.000 0.475 211 Y N -3.777 116.447 120.300 -0.126 0.000 2.437 211 Y HA 0.163 4.713 4.550 0.000 0.000 0.266 211 Y C 0.131 175.719 175.900 -0.519 0.000 1.077 211 Y CA -0.359 57.541 58.100 -0.332 0.000 1.235 211 Y CB 0.729 38.913 38.460 -0.460 0.000 1.303 211 Y HN 0.045 nan 8.280 nan 0.000 0.536 212 Y N -1.074 119.336 120.300 0.183 0.000 2.499 212 Y HA 0.361 4.911 4.550 0.000 0.000 0.253 212 Y C 0.619 176.592 175.900 0.121 0.000 1.105 212 Y CA -1.074 57.116 58.100 0.150 0.000 1.240 212 Y CB 0.342 38.895 38.460 0.155 0.000 1.289 212 Y HN -0.119 nan 8.280 nan 0.000 0.534 213 L N 0.141 121.481 121.223 0.195 0.000 3.858 213 L HA -0.257 4.083 4.340 0.000 0.000 0.425 213 L C -0.968 175.985 176.870 0.140 0.000 1.177 213 L CA 0.409 55.323 54.840 0.123 0.000 0.943 213 L CB -1.861 40.244 42.059 0.078 0.000 1.861 213 L HN -0.010 nan 8.230 nan 0.000 0.985 214 V N -1.746 118.281 119.914 0.189 0.000 2.811 214 V HA 0.547 4.667 4.120 0.000 0.000 0.239 214 V C -0.210 176.041 176.094 0.261 0.000 1.865 214 V CA -0.325 62.086 62.300 0.185 0.000 0.797 214 V CB 1.274 33.189 31.823 0.154 0.000 1.267 214 V HN 0.382 nan 8.190 nan 0.000 0.519 215 A N 6.663 129.585 122.820 0.170 0.000 2.346 215 A HA 1.101 5.421 4.320 0.000 0.000 0.313 215 A C -2.905 174.751 177.584 0.120 0.000 1.140 215 A CA -1.884 50.203 52.037 0.083 0.000 0.826 215 A CB 1.518 20.518 19.000 0.001 0.000 1.332 215 A HN 0.583 nan 8.150 nan 0.000 0.457 216 P HA 0.196 nan 4.420 nan 0.000 0.269 216 P C -0.306 177.085 177.300 0.152 0.000 1.209 216 P CA 0.029 63.170 63.100 0.068 0.000 0.776 216 P CB 0.433 32.107 31.700 -0.044 0.000 0.876 217 E N 0.538 120.802 120.200 0.106 0.000 2.397 217 E HA 0.275 4.625 4.350 0.000 0.000 0.254 217 E C -0.513 176.045 176.600 -0.070 0.000 1.231 217 E CA -0.550 55.901 56.400 0.085 0.000 0.954 217 E CB 0.347 30.063 29.700 0.026 0.000 1.024 217 E HN 0.218 nan 8.360 nan 0.000 0.481 218 L N 0.942 121.981 121.223 -0.308 0.000 2.325 218 L HA 0.297 4.637 4.340 0.000 0.000 0.281 218 L C -0.948 175.750 176.870 -0.286 0.000 1.004 218 L CA -0.047 54.440 54.840 -0.589 0.000 0.823 218 L CB 1.479 42.637 42.059 -1.503 0.000 1.236 218 L HN 0.400 nan 8.230 nan 0.000 0.415 219 E N 3.422 123.519 120.200 -0.173 0.000 2.179 219 E HA 0.691 5.042 4.350 0.000 0.000 0.275 219 E C -1.437 175.119 176.600 -0.072 0.000 0.945 219 E CA -0.653 55.689 56.400 -0.097 0.000 0.792 219 E CB 2.182 31.846 29.700 -0.060 0.000 1.125 219 E HN 0.471 nan 8.360 nan 0.000 0.397 220 V N 3.212 123.095 119.914 -0.050 0.000 2.789 220 V HA 0.450 4.570 4.120 0.000 0.000 0.311 220 V C -0.688 175.404 176.094 -0.003 0.000 1.073 220 V CA -0.867 61.420 62.300 -0.021 0.000 0.921 220 V CB 2.100 33.912 31.823 -0.019 0.000 1.009 220 V HN 0.598 nan 8.190 nan 0.000 0.426 221 E N 2.427 122.634 120.200 0.012 0.000 2.308 221 E HA 0.554 4.904 4.350 0.000 0.000 0.275 221 E C -1.151 175.478 176.600 0.049 0.000 0.890 221 E CA -0.567 55.851 56.400 0.031 0.000 0.754 221 E CB 2.973 32.692 29.700 0.031 0.000 1.207 221 E HN 0.762 nan 8.360 nan 0.000 0.426 222 E N 1.117 121.356 120.200 0.065 0.000 2.281 222 E HA 0.640 4.990 4.350 0.000 0.000 0.262 222 E C -0.956 175.739 176.600 0.158 0.000 0.933 222 E CA -0.967 55.478 56.400 0.074 0.000 0.809 222 E CB 2.317 32.032 29.700 0.025 0.000 1.242 222 E HN 0.304 nan 8.360 nan 0.000 0.418 223 F N 2.154 122.102 119.950 -0.004 0.000 3.164 223 F HA 0.216 4.744 4.527 0.000 0.000 0.375 223 F C -1.083 174.716 175.800 -0.000 0.000 1.257 223 F CA -0.749 57.251 58.000 -0.001 0.000 1.171 223 F CB 0.865 39.865 39.000 0.001 0.000 1.588 223 F HN 0.254 nan 8.300 nan 0.000 0.604 224 N N 4.296 122.607 118.700 -0.648 0.000 2.421 224 N HA 0.211 4.951 4.740 0.000 0.000 0.260 224 N C 0.912 175.925 175.510 -0.827 0.000 1.173 224 N CA 0.728 53.465 53.050 -0.522 0.000 0.960 224 N CB 1.554 39.856 38.487 -0.309 0.000 1.273 224 N HN 0.799 nan 8.380 nan 0.000 0.497 225 A N 3.913 126.376 122.820 -0.595 0.000 2.070 225 A HA -0.125 4.195 4.320 0.000 0.000 0.220 225 A C 2.032 179.515 177.584 -0.168 0.000 1.159 225 A CA 1.193 53.048 52.037 -0.304 0.000 0.656 225 A CB -0.099 18.982 19.000 0.134 0.000 0.800 225 A HN 0.651 nan 8.150 nan 0.000 0.453 226 K N -1.139 119.166 120.400 -0.158 0.000 2.366 226 K HA 0.252 4.572 4.320 0.000 0.000 0.198 226 K C 0.183 176.723 176.600 -0.100 0.000 1.044 226 K CA 0.907 57.138 56.287 -0.093 0.000 0.973 226 K CB 0.013 32.471 32.500 -0.072 0.000 0.767 226 K HN 0.469 nan 8.250 nan 0.000 0.475 227 A N 0.033 122.761 122.820 -0.154 0.000 2.249 227 A HA 0.164 4.484 4.320 0.000 0.000 0.238 227 A C -2.235 175.245 177.584 -0.174 0.000 1.638 227 A CA -0.765 51.198 52.037 -0.123 0.000 1.716 227 A CB -0.046 18.904 19.000 -0.084 0.000 0.959 227 A HN 0.029 nan 8.150 nan 0.000 0.901 228 P HA -0.316 nan 4.420 nan 0.000 0.224 228 P C 0.660 177.862 177.300 -0.164 0.000 1.154 228 P CA 2.098 64.998 63.100 -0.334 0.000 0.847 228 P CB 0.040 31.625 31.700 -0.193 0.000 0.769 229 D N 0.078 120.417 120.400 -0.102 0.000 2.106 229 D HA -0.041 4.599 4.640 0.000 0.000 0.203 229 D C 0.843 177.106 176.300 -0.062 0.000 0.977 229 D CA 0.534 54.500 54.000 -0.058 0.000 0.844 229 D CB -0.474 40.302 40.800 -0.039 0.000 1.002 229 D HN 0.247 nan 8.370 nan 0.000 0.461 230 K N 2.794 123.152 120.400 -0.069 0.000 2.511 230 K HA 0.065 4.385 4.320 0.000 0.000 0.280 230 K C -2.160 174.400 176.600 -0.066 0.000 1.008 230 K CA -0.737 55.514 56.287 -0.060 0.000 1.050 230 K CB 0.204 32.667 32.500 -0.061 0.000 0.889 230 K HN 0.168 nan 8.250 nan 0.000 0.484 231 P HA 0.107 nan 4.420 nan 0.000 0.275 231 P C -0.175 177.100 177.300 -0.043 0.000 1.227 231 P CA -0.151 62.926 63.100 -0.038 0.000 0.781 231 P CB 0.540 32.228 31.700 -0.020 0.000 0.906 232 I N 2.382 122.926 120.570 -0.044 0.000 2.598 232 I HA 0.021 4.191 4.170 0.000 0.000 0.284 232 I C 1.219 177.317 176.117 -0.032 0.000 1.140 232 I CA 0.798 62.072 61.300 -0.045 0.000 1.420 232 I CB -0.134 37.841 38.000 -0.042 0.000 1.387 232 I HN 0.353 nan 8.210 nan 0.000 0.553 233 Q N 4.289 124.068 119.800 -0.036 0.000 2.633 233 Q HA 0.880 5.221 4.340 0.000 0.000 0.292 233 Q C -1.428 174.552 176.000 -0.034 0.000 1.089 233 Q CA -0.826 54.959 55.803 -0.031 0.000 0.811 233 Q CB 3.153 31.873 28.738 -0.031 0.000 1.472 233 Q HN 0.454 nan 8.270 nan 0.000 0.464 234 V N -0.452 119.444 119.914 -0.031 0.000 3.002 234 V HA 0.193 4.313 4.120 0.000 0.000 0.259 234 V C -1.867 174.218 176.094 -0.016 0.000 1.748 234 V CA -0.792 61.491 62.300 -0.028 0.000 0.954 234 V CB 1.916 33.715 31.823 -0.041 0.000 1.323 234 V HN 0.522 nan 8.190 nan 0.000 0.458 235 V N 6.556 126.459 119.914 -0.019 0.000 2.470 235 V HA 0.565 4.685 4.120 0.000 0.000 0.276 235 V C -0.326 175.798 176.094 0.050 0.000 1.040 235 V CA 0.517 62.797 62.300 -0.034 0.000 1.008 235 V CB 0.725 32.506 31.823 -0.069 0.000 0.990 235 V HN 0.905 nan 8.190 nan 0.000 0.477 236 Y N 2.846 123.036 120.300 -0.184 0.000 2.818 236 Y HA 0.465 5.016 4.550 0.000 0.000 0.341 236 Y C -0.700 175.079 175.900 -0.202 0.000 1.283 236 Y CA -0.996 56.992 58.100 -0.188 0.000 1.075 236 Y CB 1.743 40.149 38.460 -0.090 0.000 1.370 236 Y HN 0.205 nan 8.280 nan 0.000 0.448 237 V N 5.052 124.565 119.914 -0.669 0.000 2.320 237 V HA 0.215 4.335 4.120 0.000 0.000 0.265 237 V C -2.043 173.992 176.094 -0.098 0.000 1.048 237 V CA -1.300 60.730 62.300 -0.451 0.000 0.865 237 V CB 0.893 32.293 31.823 -0.705 0.000 1.043 237 V HN 0.653 nan 8.190 nan 0.000 0.474 238 P HA -0.195 nan 4.420 nan 0.000 0.215 238 P C 1.969 179.342 177.300 0.121 0.000 1.157 238 P CA 1.914 65.077 63.100 0.106 0.000 0.874 238 P CB 0.116 31.851 31.700 0.058 0.000 0.790 239 S N -1.889 113.829 115.700 0.029 0.000 2.419 239 S HA -0.268 4.202 4.470 0.000 0.000 0.235 239 S C 1.874 176.409 174.600 -0.108 0.000 1.019 239 S CA 1.283 59.434 58.200 -0.083 0.000 0.982 239 S CB -1.709 61.469 63.200 -0.036 0.000 0.789 239 S HN 0.323 nan 8.310 nan 0.000 0.490 240 H N 0.264 119.353 119.070 0.031 0.000 2.284 240 H HA 0.069 4.625 4.556 0.000 0.000 0.304 240 H C 2.210 177.654 175.328 0.192 0.000 1.069 240 H CA 1.264 57.434 56.048 0.203 0.000 1.327 240 H CB -0.221 29.807 29.762 0.443 0.000 1.387 240 H HN 0.332 nan 8.280 nan 0.000 0.498 241 L N 0.874 122.388 121.223 0.485 0.000 2.187 241 L HA -0.186 4.154 4.340 0.000 0.000 0.213 241 L C 2.056 179.051 176.870 0.208 0.000 1.100 241 L CA 1.218 56.265 54.840 0.346 0.000 0.765 241 L CB -0.705 41.551 42.059 0.329 0.000 0.904 241 L HN 0.151 nan 8.230 nan 0.000 0.437 242 F N -0.849 119.107 119.950 0.011 0.000 2.128 242 F HA -0.177 4.350 4.527 0.000 0.000 0.295 242 F C 2.512 178.329 175.800 0.028 0.000 1.100 242 F CA 1.585 59.575 58.000 -0.017 0.000 1.260 242 F CB -0.281 38.632 39.000 -0.145 0.000 1.009 242 F HN 0.242 nan 8.300 nan 0.000 0.476 243 H N 0.017 119.188 119.070 0.168 0.000 2.387 243 H HA -0.143 4.413 4.556 0.000 0.000 0.299 243 H C 2.299 177.598 175.328 -0.049 0.000 1.090 243 H CA 1.919 57.960 56.048 -0.011 0.000 1.332 243 H CB -0.759 28.803 29.762 -0.332 0.000 1.386 243 H HN 0.352 nan 8.280 nan 0.000 0.516 244 M N 0.066 119.703 119.600 0.062 0.000 2.067 244 M HA -0.125 4.355 4.480 0.000 0.000 0.260 244 M C 2.517 178.816 176.300 -0.001 0.000 1.069 244 M CA 1.454 56.782 55.300 0.048 0.000 1.117 244 M CB -0.391 32.261 32.600 0.087 0.000 1.334 244 M HN 0.110 nan 8.290 nan 0.000 0.407 245 L N -0.916 120.293 121.223 -0.024 0.000 2.046 245 L HA -0.197 4.143 4.340 0.000 0.000 0.208 245 L C 2.534 179.417 176.870 0.021 0.000 1.077 245 L CA 1.125 55.928 54.840 -0.063 0.000 0.747 245 L CB -0.812 41.265 42.059 0.031 0.000 0.896 245 L HN 0.176 nan 8.230 nan 0.000 0.432 246 F N 1.672 121.487 119.950 -0.224 0.000 2.043 246 F HA -0.315 4.212 4.527 0.000 0.000 0.297 246 F C 2.581 178.360 175.800 -0.035 0.000 1.121 246 F CA 2.209 60.097 58.000 -0.186 0.000 1.199 246 F CB -0.299 38.502 39.000 -0.332 0.000 0.968 246 F HN 0.068 nan 8.300 nan 0.000 0.478 247 E N 0.634 120.809 120.200 -0.042 0.000 2.065 247 E HA -0.238 4.112 4.350 0.000 0.000 0.201 247 E C 2.139 178.629 176.600 -0.184 0.000 1.016 247 E CA 2.373 58.697 56.400 -0.127 0.000 0.818 247 E CB -0.716 28.990 29.700 0.010 0.000 0.749 247 E HN 0.577 nan 8.360 nan 0.000 0.453 248 L N -0.823 120.307 121.223 -0.156 0.000 1.976 248 L HA -0.137 4.203 4.340 0.000 0.000 0.209 248 L C 2.437 179.185 176.870 -0.202 0.000 1.071 248 L CA 1.315 56.033 54.840 -0.202 0.000 0.746 248 L CB -0.674 41.219 42.059 -0.276 0.000 0.890 248 L HN 0.142 nan 8.230 nan 0.000 0.432 249 F N 0.651 120.501 119.950 -0.167 0.000 2.192 249 F HA -0.262 4.265 4.527 0.000 0.000 0.301 249 F C 2.602 178.264 175.800 -0.231 0.000 1.079 249 F CA 1.454 59.370 58.000 -0.140 0.000 1.303 249 F CB -0.533 38.420 39.000 -0.078 0.000 1.024 249 F HN 0.038 nan 8.300 nan 0.000 0.494 250 K N 0.455 120.733 120.400 -0.203 0.000 1.973 250 K HA -0.187 4.133 4.320 0.000 0.000 0.210 250 K C 1.847 178.339 176.600 -0.180 0.000 1.045 250 K CA 1.868 57.965 56.287 -0.316 0.000 0.937 250 K CB -0.401 31.769 32.500 -0.550 0.000 0.721 250 K HN 0.278 nan 8.250 nan 0.000 0.438 251 N N 0.145 118.745 118.700 -0.168 0.000 2.149 251 N HA -0.157 4.583 4.740 0.000 0.000 0.188 251 N C 1.733 177.177 175.510 -0.109 0.000 1.019 251 N CA 1.622 54.593 53.050 -0.132 0.000 0.857 251 N CB -0.037 38.370 38.487 -0.133 0.000 0.997 251 N HN 0.247 nan 8.380 nan 0.000 0.426 252 S N 0.430 116.074 115.700 -0.093 0.000 2.423 252 S HA -0.061 4.409 4.470 0.000 0.000 0.231 252 S C 1.829 176.393 174.600 -0.061 0.000 1.014 252 S CA 0.867 59.027 58.200 -0.068 0.000 0.965 252 S CB -0.156 63.016 63.200 -0.046 0.000 0.785 252 S HN 0.294 nan 8.310 nan 0.000 0.495 253 M N 1.086 120.646 119.600 -0.065 0.000 2.299 253 M HA 0.139 4.619 4.480 0.000 0.000 0.264 253 M C 2.600 178.788 176.300 -0.187 0.000 1.095 253 M CA 0.931 56.158 55.300 -0.122 0.000 1.165 253 M CB -0.321 32.222 32.600 -0.094 0.000 1.349 253 M HN 0.279 nan 8.290 nan 0.000 0.446 254 R N 1.249 121.666 120.500 -0.139 0.000 2.105 254 R HA -0.153 4.187 4.340 0.000 0.000 0.239 254 R C 1.927 178.145 176.300 -0.137 0.000 1.135 254 R CA 1.833 57.858 56.100 -0.126 0.000 0.967 254 R CB -0.248 30.000 30.300 -0.087 0.000 0.861 254 R HN 0.334 nan 8.270 nan 0.000 0.442 255 A N 0.418 123.168 122.820 -0.116 0.000 1.854 255 A HA -0.064 4.256 4.320 0.000 0.000 0.214 255 A C 2.236 179.772 177.584 -0.081 0.000 1.192 255 A CA 1.731 53.714 52.037 -0.090 0.000 0.611 255 A CB -0.996 17.959 19.000 -0.075 0.000 0.832 255 A HN 0.455 nan 8.150 nan 0.000 0.442 256 T N -0.025 114.476 114.554 -0.087 0.000 2.597 256 T HA -0.191 4.159 4.350 0.000 0.000 0.267 256 T C 1.888 176.539 174.700 -0.082 0.000 1.053 256 T CA 1.956 64.039 62.100 -0.029 0.000 1.165 256 T CB -0.621 68.154 68.868 -0.154 0.000 0.863 256 T HN 0.119 nan 8.240 nan 0.000 0.427 257 V N 1.262 120.924 119.914 -0.420 0.000 2.287 257 V HA -0.188 3.932 4.120 0.000 0.000 0.248 257 V C 2.539 178.481 176.094 -0.253 0.000 1.053 257 V CA 1.823 63.750 62.300 -0.621 0.000 1.027 257 V CB -0.576 30.697 31.823 -0.917 0.000 0.646 257 V HN 0.552 nan 8.190 nan 0.000 0.447 258 E N -0.710 119.361 120.200 -0.216 0.000 2.153 258 E HA -0.239 4.111 4.350 0.000 0.000 0.194 258 E C 1.975 178.550 176.600 -0.042 0.000 0.988 258 E CA 1.328 57.669 56.400 -0.098 0.000 0.811 258 E CB -0.078 29.582 29.700 -0.066 0.000 0.746 258 E HN 0.432 nan 8.360 nan 0.000 0.466 259 L N -0.425 120.775 121.223 -0.039 0.000 2.062 259 L HA -0.041 4.299 4.340 0.000 0.000 0.202 259 L C 0.581 177.390 176.870 -0.102 0.000 1.079 259 L CA 1.392 56.169 54.840 -0.104 0.000 0.755 259 L CB -0.526 41.416 42.059 -0.195 0.000 0.913 259 L HN -0.005 nan 8.230 nan 0.000 0.445 260 Y N 2.181 122.522 120.300 0.069 0.000 2.619 260 Y HA 0.067 4.617 4.550 0.000 0.000 0.339 260 Y C 0.331 176.325 175.900 0.156 0.000 1.224 260 Y CA 0.063 58.245 58.100 0.136 0.000 1.946 260 Y CB -1.405 37.214 38.460 0.264 0.000 1.957 260 Y HN 0.300 nan 8.280 nan 0.000 0.421 261 E N 3.959 124.241 120.200 0.135 0.000 2.175 261 E HA -0.057 4.293 4.350 0.000 0.000 0.247 261 E C -0.564 176.082 176.600 0.076 0.000 1.259 261 E CA 0.597 57.060 56.400 0.106 0.000 0.969 261 E CB -0.313 29.419 29.700 0.053 0.000 1.051 261 E HN 0.527 nan 8.360 nan 0.000 0.448 268 P HA 0.593 nan 4.420 nan 0.000 0.281 268 P C -0.762 176.484 177.300 -0.090 0.000 1.252 268 P CA -0.389 62.591 63.100 -0.199 0.000 0.778 268 P CB 0.896 32.382 31.700 -0.356 0.000 0.895 269 A N 2.867 125.653 122.820 -0.056 0.000 2.492 269 A HA 0.239 4.559 4.320 0.000 0.000 0.236 269 A C 0.006 177.570 177.584 -0.033 0.000 1.078 269 A CA -0.157 51.860 52.037 -0.034 0.000 0.773 269 A CB 0.075 19.052 19.000 -0.039 0.000 1.023 269 A HN 0.413 nan 8.150 nan 0.000 0.504 270 V N 3.106 123.012 119.914 -0.013 0.000 2.350 270 V HA 0.228 4.348 4.120 0.000 0.000 0.276 270 V C 0.125 176.218 176.094 -0.002 0.000 1.028 270 V CA -0.394 61.915 62.300 0.015 0.000 0.860 270 V CB 0.831 32.724 31.823 0.116 0.000 0.990 270 V HN 0.840 nan 8.190 nan 0.000 0.453 271 K N 3.167 123.553 120.400 -0.023 0.000 2.183 271 K HA 0.637 4.957 4.320 0.000 0.000 0.274 271 K C -0.327 176.253 176.600 -0.034 0.000 1.009 271 K CA -0.448 55.821 56.287 -0.031 0.000 0.888 271 K CB 1.662 34.140 32.500 -0.037 0.000 1.078 271 K HN 0.566 nan 8.250 nan 0.000 0.459 272 T N 2.703 117.247 114.554 -0.017 0.000 2.856 272 T HA 0.451 4.801 4.350 0.000 0.000 0.283 272 T C -1.240 173.449 174.700 -0.017 0.000 1.008 272 T CA -0.686 61.401 62.100 -0.023 0.000 0.997 272 T CB 0.948 69.842 68.868 0.044 0.000 0.992 272 T HN 0.302 nan 8.240 nan 0.000 0.454 273 L N 3.912 125.119 121.223 -0.027 0.000 2.438 273 L HA 0.723 5.063 4.340 0.000 0.000 0.270 273 L C -1.443 175.424 176.870 -0.005 0.000 0.972 273 L CA -0.608 54.230 54.840 -0.003 0.000 0.831 273 L CB 1.729 43.789 42.059 0.001 0.000 1.273 273 L HN 0.450 nan 8.230 nan 0.000 0.405 274 V N 3.587 123.512 119.914 0.018 0.000 2.384 274 V HA 0.732 4.852 4.120 0.000 0.000 0.287 274 V C 0.144 176.265 176.094 0.044 0.000 1.020 274 V CA -0.129 62.177 62.300 0.010 0.000 0.850 274 V CB 1.530 33.357 31.823 0.006 0.000 0.987 274 V HN 0.892 nan 8.190 nan 0.000 0.436 275 T N 2.970 117.553 114.554 0.047 0.000 2.908 275 T HA 0.829 5.179 4.350 0.000 0.000 0.290 275 T C -1.158 173.571 174.700 0.048 0.000 1.034 275 T CA -0.791 61.365 62.100 0.094 0.000 1.010 275 T CB 2.008 70.971 68.868 0.159 0.000 1.068 275 T HN 0.428 nan 8.240 nan 0.000 0.481 276 L N 1.820 123.059 121.223 0.026 0.000 2.409 276 L HA 0.867 5.207 4.340 0.000 0.000 0.272 276 L C -0.034 176.842 176.870 0.010 0.000 0.980 276 L CA 0.032 54.871 54.840 -0.000 0.000 0.826 276 L CB 1.502 43.536 42.059 -0.043 0.000 1.268 276 L HN 1.157 nan 8.230 nan 0.000 0.407 277 G N 2.914 111.731 108.800 0.030 0.000 3.140 277 G HA2 0.344 4.304 3.960 0.000 0.000 0.271 277 G HA3 0.344 4.304 3.960 0.000 0.000 0.271 277 G C -0.019 174.893 174.900 0.021 0.000 1.370 277 G CA -0.493 44.629 45.100 0.036 0.000 1.014 277 G HN 0.582 nan 8.290 nan 0.000 0.541 278 K N -0.347 120.066 120.400 0.023 0.000 2.015 278 K HA -0.146 4.174 4.320 0.000 0.000 0.216 278 K C 2.103 178.713 176.600 0.016 0.000 1.052 278 K CA 2.067 58.363 56.287 0.015 0.000 0.937 278 K CB -0.027 32.484 32.500 0.017 0.000 0.719 278 K HN 0.570 nan 8.250 nan 0.000 0.446 279 E N 0.172 120.386 120.200 0.023 0.000 2.099 279 E HA -0.011 4.339 4.350 0.000 0.000 0.191 279 E C 0.058 176.678 176.600 0.033 0.000 0.962 279 E CA 0.364 56.779 56.400 0.025 0.000 0.826 279 E CB 0.297 30.011 29.700 0.023 0.000 0.788 279 E HN 0.311 nan 8.360 nan 0.000 0.461 280 D N 0.688 121.116 120.400 0.047 0.000 2.326 280 D HA 0.346 4.986 4.640 0.000 0.000 0.251 280 D C -0.651 175.685 176.300 0.061 0.000 1.023 280 D CA -0.554 53.491 54.000 0.074 0.000 0.966 280 D CB 2.211 43.092 40.800 0.135 0.000 1.156 280 D HN -0.081 nan 8.370 nan 0.000 0.494 281 L N 0.316 121.570 121.223 0.052 0.000 2.343 281 L HA 0.386 4.726 4.340 0.000 0.000 0.278 281 L C -1.186 175.689 176.870 0.008 0.000 0.996 281 L CA -0.073 54.771 54.840 0.007 0.000 0.831 281 L CB 1.437 43.464 42.059 -0.054 0.000 1.232 281 L HN 0.229 nan 8.230 nan 0.000 0.413 282 S N 5.916 121.616 115.700 -0.000 0.000 2.503 282 S HA 0.757 5.227 4.470 0.000 0.000 0.301 282 S C -0.509 174.015 174.600 -0.126 0.000 1.087 282 S CA -0.509 57.633 58.200 -0.098 0.000 1.042 282 S CB 1.580 64.768 63.200 -0.021 0.000 1.043 282 S HN 0.524 nan 8.310 nan 0.000 0.489 283 I N 2.245 122.689 120.570 -0.211 0.000 2.478 283 I HA 0.433 4.603 4.170 0.000 0.000 0.287 283 I C -0.472 175.527 176.117 -0.197 0.000 1.042 283 I CA -0.477 60.727 61.300 -0.161 0.000 1.067 283 I CB 1.857 39.774 38.000 -0.139 0.000 1.233 283 I HN 0.471 nan 8.210 nan 0.000 0.431 284 K N 7.610 127.922 120.400 -0.146 0.000 2.323 284 K HA 0.696 5.017 4.320 0.000 0.000 0.259 284 K C -1.491 175.015 176.600 -0.156 0.000 0.947 284 K CA -0.451 55.751 56.287 -0.143 0.000 0.819 284 K CB 1.569 34.020 32.500 -0.080 0.000 1.109 284 K HN 0.562 nan 8.250 nan 0.000 0.429 285 I N 2.788 123.232 120.570 -0.211 0.000 2.404 285 I HA 0.294 4.464 4.170 0.000 0.000 0.293 285 I C -0.734 175.270 176.117 -0.189 0.000 0.992 285 I CA -0.685 60.467 61.300 -0.246 0.000 1.149 285 I CB 2.181 39.922 38.000 -0.432 0.000 1.315 285 I HN 0.568 nan 8.210 nan 0.000 0.446 286 S N 3.717 119.333 115.700 -0.140 0.000 2.571 286 S HA 0.502 4.972 4.470 0.000 0.000 0.284 286 S C -1.247 173.299 174.600 -0.090 0.000 1.128 286 S CA -0.935 57.186 58.200 -0.131 0.000 0.970 286 S CB 1.777 64.905 63.200 -0.120 0.000 1.039 286 S HN 0.729 nan 8.310 nan 0.000 0.485 287 D N 0.461 120.808 120.400 -0.088 0.000 2.433 287 D HA 0.472 5.112 4.640 0.000 0.000 0.236 287 D C -0.410 175.873 176.300 -0.027 0.000 1.026 287 D CA -0.932 53.038 54.000 -0.051 0.000 0.884 287 D CB 0.740 41.509 40.800 -0.051 0.000 1.384 287 D HN 0.361 nan 8.370 nan 0.000 0.477 288 L N 1.681 122.916 121.223 0.021 0.000 3.036 288 L HA 0.402 4.743 4.340 0.000 0.000 0.237 288 L C 1.332 178.313 176.870 0.185 0.000 1.319 288 L CA -0.478 54.415 54.840 0.089 0.000 1.112 288 L CB 0.391 42.518 42.059 0.113 0.000 1.480 288 L HN 0.778 nan 8.230 nan 0.000 0.506 289 G N -0.921 107.927 108.800 0.080 0.000 3.379 289 G HA2 0.317 4.277 3.960 0.000 0.000 0.253 289 G HA3 0.317 4.277 3.960 0.000 0.000 0.253 289 G C 1.229 176.122 174.900 -0.011 0.000 1.262 289 G CA 0.448 45.582 45.100 0.057 0.000 0.959 289 G HN 0.561 nan 8.290 nan 0.000 0.524 290 G N -1.232 107.560 108.800 -0.013 0.000 2.179 290 G HA2 0.181 4.141 3.960 0.000 0.000 0.260 290 G HA3 0.181 4.141 3.960 0.000 0.000 0.260 290 G C 1.116 175.991 174.900 -0.041 0.000 0.977 290 G CA 0.536 45.608 45.100 -0.047 0.000 0.641 290 G HN 2.063 nan 8.290 nan 0.000 0.533 291 G N -2.307 106.468 108.800 -0.041 0.000 2.907 291 G HA2 0.185 4.145 3.960 0.000 0.000 0.242 291 G HA3 0.185 4.145 3.960 0.000 0.000 0.242 291 G C -0.212 174.663 174.900 -0.042 0.000 1.448 291 G CA 0.187 45.260 45.100 -0.044 0.000 0.911 291 G HN 1.602 nan 8.290 nan 0.000 0.553 292 V N 2.296 122.188 119.914 -0.036 0.000 2.760 292 V HA 0.636 4.756 4.120 0.000 0.000 0.309 292 V C -1.855 174.230 176.094 -0.016 0.000 1.077 292 V CA -0.819 61.462 62.300 -0.032 0.000 0.910 292 V CB 2.546 34.343 31.823 -0.043 0.000 1.008 292 V HN 0.885 nan 8.190 nan 0.000 0.424 293 P HA 0.093 nan 4.420 nan 0.000 0.271 293 P C 0.795 178.097 177.300 0.003 0.000 1.220 293 P CA -0.120 62.977 63.100 -0.004 0.000 0.768 293 P CB 1.379 33.074 31.700 -0.008 0.000 0.848 294 L N 4.542 125.773 121.223 0.014 0.000 2.103 294 L HA -0.221 4.119 4.340 0.000 0.000 0.215 294 L C 2.750 179.631 176.870 0.018 0.000 1.080 294 L CA 1.977 56.831 54.840 0.024 0.000 0.764 294 L CB -0.880 41.193 42.059 0.023 0.000 0.890 294 L HN 0.396 nan 8.230 nan 0.000 0.435 295 R N -0.601 119.904 120.500 0.008 0.000 2.080 295 R HA -0.203 4.137 4.340 0.000 0.000 0.236 295 R C 2.376 178.679 176.300 0.005 0.000 1.137 295 R CA 2.058 58.162 56.100 0.005 0.000 0.943 295 R CB -0.154 30.146 30.300 0.001 0.000 0.846 295 R HN 0.379 nan 8.270 nan 0.000 0.431 296 K N 0.167 120.565 120.400 -0.004 0.000 2.025 296 K HA -0.111 4.209 4.320 0.000 0.000 0.207 296 K C 2.143 178.729 176.600 -0.024 0.000 1.049 296 K CA 1.520 57.797 56.287 -0.016 0.000 0.933 296 K CB -0.215 32.269 32.500 -0.027 0.000 0.714 296 K HN 0.214 nan 8.250 nan 0.000 0.438 297 I N 1.736 122.298 120.570 -0.012 0.000 2.181 297 I HA -0.389 3.781 4.170 0.000 0.000 0.247 297 I C 2.340 178.476 176.117 0.031 0.000 1.081 297 I CA 1.408 62.705 61.300 -0.006 0.000 1.340 297 I CB -0.308 37.721 38.000 0.050 0.000 1.036 297 I HN 0.296 nan 8.210 nan 0.000 0.417 298 D N 0.957 121.400 120.400 0.071 0.000 2.097 298 D HA -0.180 4.460 4.640 0.000 0.000 0.195 298 D C 2.217 178.567 176.300 0.084 0.000 0.989 298 D CA 1.322 55.400 54.000 0.130 0.000 0.827 298 D CB -0.093 40.756 40.800 0.083 0.000 0.966 298 D HN 0.257 nan 8.370 nan 0.000 0.456 299 R N -0.001 120.508 120.500 0.014 0.000 2.261 299 R HA -0.097 4.243 4.340 0.000 0.000 0.236 299 R C 2.321 178.563 176.300 -0.095 0.000 1.141 299 R CA 0.275 56.365 56.100 -0.017 0.000 1.001 299 R CB -0.323 29.966 30.300 -0.018 0.000 0.866 299 R HN 0.333 nan 8.270 nan 0.000 0.468 300 L N -0.468 120.628 121.223 -0.212 0.000 2.551 300 L HA -0.064 4.276 4.340 0.000 0.000 0.228 300 L C 1.081 177.577 176.870 -0.623 0.000 1.153 300 L CA 0.730 55.301 54.840 -0.449 0.000 0.851 300 L CB 0.008 41.670 42.059 -0.660 0.000 0.959 300 L HN 0.087 nan 8.230 nan 0.000 0.451 301 F N -1.736 118.148 119.950 -0.110 0.000 2.667 301 F HA 0.130 4.657 4.527 0.000 0.000 0.288 301 F C 1.372 176.981 175.800 -0.318 0.000 1.086 301 F CA -0.734 57.155 58.000 -0.186 0.000 1.297 301 F CB -0.081 38.854 39.000 -0.109 0.000 1.059 301 F HN 0.031 nan 8.300 nan 0.000 0.624 302 N N 0.294 118.976 118.700 -0.029 0.000 2.354 302 N HA -0.054 4.686 4.740 0.000 0.000 0.246 302 N C -0.626 174.795 175.510 -0.149 0.000 1.285 302 N CA -0.130 52.877 53.050 -0.072 0.000 0.925 302 N CB 0.075 38.608 38.487 0.077 0.000 1.174 302 N HN 0.129 nan 8.380 nan 0.000 0.478 303 Y N -0.076 120.298 120.300 0.123 0.000 2.976 303 Y HA 0.184 4.734 4.550 0.000 0.000 0.389 303 Y C 0.859 176.808 175.900 0.081 0.000 1.072 303 Y CA -0.583 57.584 58.100 0.111 0.000 1.809 303 Y CB -0.566 37.983 38.460 0.148 0.000 1.736 303 Y HN 0.361 nan 8.280 nan 0.000 0.471 328 L N 2.406 123.628 121.223 -0.001 0.000 2.093 328 L HA 0.215 4.555 4.340 0.000 0.000 0.208 328 L C -0.273 176.725 176.870 0.214 0.000 1.085 328 L CA 2.092 56.953 54.840 0.034 0.000 0.755 328 L CB -0.975 40.971 42.059 -0.190 0.000 0.904 328 L HN 0.227 nan 8.230 nan 0.000 0.435 329 P HA -0.109 nan 4.420 nan 0.000 0.219 329 P C 1.799 179.220 177.300 0.201 0.000 1.150 329 P CA 1.071 64.289 63.100 0.196 0.000 0.814 329 P CB 0.123 31.731 31.700 -0.153 0.000 0.787 330 I N -1.030 119.645 120.570 0.174 0.000 2.333 330 I HA -0.097 4.074 4.170 0.000 0.000 0.246 330 I C 2.073 178.366 176.117 0.295 0.000 1.106 330 I CA 1.381 62.792 61.300 0.184 0.000 1.411 330 I CB -1.782 36.278 38.000 0.100 0.000 1.082 330 I HN -0.077 nan 8.210 nan 0.000 0.420 331 S N 0.701 116.540 115.700 0.232 0.000 2.387 331 S HA -0.225 4.245 4.470 0.000 0.000 0.230 331 S C 2.114 176.870 174.600 0.259 0.000 1.035 331 S CA 1.330 59.667 58.200 0.228 0.000 1.014 331 S CB -0.347 62.937 63.200 0.141 0.000 0.836 331 S HN 0.379 nan 8.310 nan 0.000 0.466 332 R N 0.842 121.471 120.500 0.215 0.000 2.148 332 R HA 0.078 4.418 4.340 0.000 0.000 0.223 332 R C 1.985 178.359 176.300 0.124 0.000 1.088 332 R CA 0.666 56.844 56.100 0.131 0.000 0.985 332 R CB -0.288 30.005 30.300 -0.012 0.000 0.880 332 R HN 0.403 nan 8.270 nan 0.000 0.451 333 L N -0.444 120.864 121.223 0.142 0.000 2.156 333 L HA -0.157 4.183 4.340 0.000 0.000 0.208 333 L C 2.027 178.917 176.870 0.034 0.000 1.095 333 L CA 1.132 56.014 54.840 0.069 0.000 0.770 333 L CB -0.581 41.499 42.059 0.037 0.000 0.914 333 L HN 0.167 nan 8.230 nan 0.000 0.439 334 Y N 0.291 120.618 120.300 0.046 0.000 2.114 334 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 334 Y C 2.727 178.762 175.900 0.226 0.000 1.143 334 Y CA 1.645 59.783 58.100 0.064 0.000 1.135 334 Y CB -0.489 37.998 38.460 0.047 0.000 0.980 334 Y HN 0.129 nan 8.280 nan 0.000 0.499 335 A N 0.386 123.420 122.820 0.358 0.000 1.908 335 A HA -0.210 4.110 4.320 0.000 0.000 0.218 335 A C 2.243 179.988 177.584 0.268 0.000 1.181 335 A CA 1.816 54.038 52.037 0.308 0.000 0.627 335 A CB -0.477 18.648 19.000 0.208 0.000 0.818 335 A HN 0.362 nan 8.150 nan 0.000 0.445 336 R N -2.044 118.571 120.500 0.191 0.000 2.148 336 R HA -0.104 4.236 4.340 0.000 0.000 0.223 336 R C 1.993 178.380 176.300 0.146 0.000 1.088 336 R CA 1.222 57.408 56.100 0.144 0.000 0.985 336 R CB -0.828 29.523 30.300 0.085 0.000 0.880 336 R HN 0.673 nan 8.270 nan 0.000 0.451 337 Y N 1.054 121.336 120.300 -0.030 0.000 2.139 337 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 337 Y C 0.856 176.631 175.900 -0.209 0.000 1.179 337 Y CA 1.292 59.269 58.100 -0.204 0.000 1.161 337 Y CB -0.234 37.992 38.460 -0.389 0.000 0.970 337 Y HN -0.125 nan 8.280 nan 0.000 0.511 338 F N 1.428 121.396 119.950 0.030 0.000 2.925 338 F HA 0.235 4.762 4.527 0.000 0.000 0.302 338 F C 0.611 176.467 175.800 0.094 0.000 1.189 338 F CA -0.597 57.391 58.000 -0.020 0.000 1.346 338 F CB -0.209 38.856 39.000 0.109 0.000 0.954 338 F HN 0.032 nan 8.300 nan 0.000 0.506 339 Q N -1.688 118.245 119.800 0.222 0.000 2.324 339 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 339 Q C 0.866 176.971 176.000 0.176 0.000 0.645 339 Q CA 1.024 56.938 55.803 0.185 0.000 1.377 339 Q CB -1.905 26.956 28.738 0.204 0.000 1.486 339 Q HN 0.586 nan 8.270 nan 0.000 0.796 340 G N -0.153 108.778 108.800 0.219 0.000 2.509 340 G HA2 0.465 4.425 3.960 0.000 0.000 0.269 340 G HA3 0.465 4.425 3.960 0.000 0.000 0.269 340 G C -0.462 174.545 174.900 0.179 0.000 1.416 340 G CA 0.679 45.898 45.100 0.198 0.000 1.052 340 G HN 0.139 nan 8.290 nan 0.000 0.542 341 D N -2.715 117.808 120.400 0.206 0.000 2.710 341 D HA 0.424 5.064 4.640 0.000 0.000 0.276 341 D C -1.692 174.725 176.300 0.195 0.000 1.267 341 D CA -0.550 53.554 54.000 0.175 0.000 0.772 341 D CB 1.372 42.257 40.800 0.141 0.000 1.299 341 D HN 0.345 nan 8.370 nan 0.000 0.421 342 L N 1.523 122.818 121.223 0.120 0.000 2.441 342 L HA 0.562 4.902 4.340 0.000 0.000 0.270 342 L C -1.217 175.700 176.870 0.079 0.000 0.973 342 L CA -0.513 54.381 54.840 0.090 0.000 0.842 342 L CB 1.134 43.240 42.059 0.078 0.000 1.239 342 L HN 0.337 nan 8.230 nan 0.000 0.406 343 K N 5.630 126.119 120.400 0.148 0.000 2.259 343 K HA 0.651 4.971 4.320 0.000 0.000 0.249 343 K C -1.398 175.346 176.600 0.239 0.000 0.942 343 K CA -0.733 55.663 56.287 0.183 0.000 0.816 343 K CB 2.801 35.445 32.500 0.240 0.000 1.155 343 K HN 0.492 nan 8.250 nan 0.000 0.428 344 L N 3.695 125.091 121.223 0.289 0.000 2.356 344 L HA 0.504 4.844 4.340 0.000 0.000 0.277 344 L C -1.358 175.698 176.870 0.311 0.000 0.996 344 L CA -0.966 54.029 54.840 0.259 0.000 0.822 344 L CB 0.957 43.161 42.059 0.242 0.000 1.256 344 L HN 0.692 nan 8.230 nan 0.000 0.413 345 Y N 1.017 121.344 120.300 0.045 0.000 2.433 345 Y HA 0.736 5.286 4.550 0.000 0.000 0.337 345 Y C -0.790 175.118 175.900 0.013 0.000 1.026 345 Y CA -0.804 57.315 58.100 0.032 0.000 1.037 345 Y CB 1.869 40.348 38.460 0.033 0.000 1.245 345 Y HN 0.338 nan 8.280 nan 0.000 0.443 346 S N 3.854 119.599 115.700 0.076 0.000 2.648 346 S HA 0.665 5.135 4.470 0.000 0.000 0.305 346 S C -0.751 173.867 174.600 0.030 0.000 1.094 346 S CA -0.958 57.231 58.200 -0.018 0.000 0.983 346 S CB 1.072 64.260 63.200 -0.019 0.000 1.101 346 S HN 0.681 nan 8.310 nan 0.000 0.514 347 M N 3.022 122.619 119.600 -0.006 0.000 2.065 347 M HA 0.288 4.768 4.480 0.000 0.000 0.332 347 M C -0.193 176.104 176.300 -0.005 0.000 0.988 347 M CA -0.234 55.073 55.300 0.011 0.000 0.944 347 M CB 0.560 33.163 32.600 0.006 0.000 1.357 347 M HN 0.717 nan 8.290 nan 0.000 0.388 348 E N 1.465 121.664 120.200 -0.001 0.000 2.498 348 E HA 0.249 4.600 4.350 0.000 0.000 0.252 348 E C 0.976 177.568 176.600 -0.013 0.000 1.025 348 E CA 1.119 57.512 56.400 -0.011 0.000 0.938 348 E CB 0.386 30.081 29.700 -0.008 0.000 0.947 348 E HN 0.970 nan 8.360 nan 0.000 0.478 349 G N 2.490 111.277 108.800 -0.022 0.000 2.255 349 G HA2 -0.217 3.743 3.960 0.000 0.000 0.196 349 G HA3 -0.217 3.743 3.960 0.000 0.000 0.196 349 G C 0.514 175.400 174.900 -0.023 0.000 0.998 349 G CA 0.064 45.150 45.100 -0.024 0.000 0.656 349 G HN 0.501 nan 8.290 nan 0.000 0.490 350 V N -0.805 119.099 119.914 -0.017 0.000 3.177 350 V HA 0.741 4.861 4.120 0.000 0.000 0.219 350 V C 1.282 177.372 176.094 -0.005 0.000 1.344 350 V CA 1.413 63.710 62.300 -0.005 0.000 1.324 350 V CB 0.570 32.393 31.823 0.000 0.000 1.165 350 V HN 1.625 nan 8.190 nan 0.000 0.510 351 G N -0.498 108.285 108.800 -0.028 0.000 2.341 351 G HA2 0.536 4.496 3.960 0.000 0.000 0.299 351 G HA3 0.536 4.496 3.960 0.000 0.000 0.299 351 G C -1.509 173.335 174.900 -0.093 0.000 1.274 351 G CA 0.273 45.345 45.100 -0.047 0.000 0.853 351 G HN 0.033 nan 8.290 nan 0.000 0.493 352 T N 0.605 115.082 114.554 -0.129 0.000 2.916 352 T HA 0.629 4.979 4.350 0.000 0.000 0.305 352 T C -1.989 172.543 174.700 -0.279 0.000 1.119 352 T CA -0.573 61.409 62.100 -0.197 0.000 1.008 352 T CB 2.164 70.946 68.868 -0.143 0.000 1.129 352 T HN 0.377 nan 8.240 nan 0.000 0.480 353 D N 1.785 121.906 120.400 -0.466 0.000 2.425 353 D HA 0.602 5.242 4.640 0.000 0.000 0.240 353 D C -0.751 175.367 176.300 -0.303 0.000 1.080 353 D CA -0.253 53.441 54.000 -0.510 0.000 0.836 353 D CB 1.668 41.849 40.800 -1.032 0.000 1.125 353 D HN 0.697 nan 8.370 nan 0.000 0.525 354 A N 2.231 124.944 122.820 -0.178 0.000 2.288 354 A HA 0.669 4.990 4.320 0.000 0.000 0.320 354 A C -0.507 177.019 177.584 -0.096 0.000 1.217 354 A CA -0.528 51.457 52.037 -0.087 0.000 0.840 354 A CB 0.910 19.841 19.000 -0.115 0.000 1.179 354 A HN 0.337 nan 8.150 nan 0.000 0.504 355 V N 3.838 123.721 119.914 -0.052 0.000 2.656 355 V HA 0.441 4.562 4.120 0.000 0.000 0.307 355 V C -0.466 175.446 176.094 -0.304 0.000 1.051 355 V CA -0.299 61.875 62.300 -0.210 0.000 0.893 355 V CB 1.815 33.497 31.823 -0.235 0.000 0.999 355 V HN 0.782 nan 8.190 nan 0.000 0.426 356 I N 4.298 124.636 120.570 -0.387 0.000 2.378 356 I HA 0.470 4.641 4.170 0.000 0.000 0.291 356 I C -1.232 174.621 176.117 -0.441 0.000 0.992 356 I CA -0.586 60.545 61.300 -0.282 0.000 1.154 356 I CB 1.432 39.345 38.000 -0.145 0.000 1.315 356 I HN 0.495 nan 8.210 nan 0.000 0.448 357 Y N 6.438 126.743 120.300 0.008 0.000 2.360 357 Y HA 0.678 5.228 4.550 0.000 0.000 0.337 357 Y C -0.229 175.665 175.900 -0.010 0.000 1.039 357 Y CA -0.674 57.426 58.100 -0.001 0.000 1.109 357 Y CB 1.510 39.977 38.460 0.011 0.000 1.201 357 Y HN 0.285 nan 8.280 nan 0.000 0.458 358 L N 3.739 125.024 121.223 0.103 0.000 2.431 358 L HA 0.457 4.797 4.340 0.000 0.000 0.266 358 L C -0.692 176.195 176.870 0.028 0.000 0.978 358 L CA -1.458 53.385 54.840 0.005 0.000 0.822 358 L CB 1.864 43.792 42.059 -0.218 0.000 1.310 358 L HN 0.400 nan 8.230 nan 0.000 0.409 359 K N 1.480 121.914 120.400 0.057 0.000 2.489 359 K HA 0.118 4.438 4.320 0.000 0.000 0.278 359 K C 0.648 177.253 176.600 0.009 0.000 1.000 359 K CA 0.065 56.382 56.287 0.050 0.000 1.012 359 K CB 1.264 33.808 32.500 0.074 0.000 0.903 359 K HN 0.791 nan 8.250 nan 0.000 0.485 360 A N 4.082 126.906 122.820 0.007 0.000 2.251 360 A HA 0.162 4.482 4.320 0.000 0.000 0.209 360 A C 0.311 177.885 177.584 -0.016 0.000 1.187 360 A CA 0.205 52.235 52.037 -0.011 0.000 0.823 360 A CB -0.063 18.933 19.000 -0.005 0.000 0.846 360 A HN 0.534 nan 8.150 nan 0.000 0.486 361 L N -0.385 120.830 121.223 -0.013 0.000 2.406 361 L HA 0.267 4.607 4.340 0.000 0.000 0.272 361 L C 0.995 177.830 176.870 -0.058 0.000 0.980 361 L CA -0.611 54.211 54.840 -0.029 0.000 0.831 361 L CB 2.008 44.056 42.059 -0.018 0.000 1.253 361 L HN 0.168 nan 8.230 nan 0.000 0.406 362 S N -0.008 115.643 115.700 -0.083 0.000 2.400 362 S HA -0.208 4.262 4.470 0.000 0.000 0.232 362 S C 1.917 176.394 174.600 -0.205 0.000 1.025 362 S CA 1.616 59.732 58.200 -0.141 0.000 0.993 362 S CB -0.273 62.851 63.200 -0.126 0.000 0.808 362 S HN 0.857 nan 8.310 nan 0.000 0.478 363 S N 1.955 117.561 115.700 -0.155 0.000 2.442 363 S HA -0.082 4.388 4.470 0.000 0.000 0.236 363 S C 1.403 175.856 174.600 -0.246 0.000 1.007 363 S CA 0.874 58.963 58.200 -0.185 0.000 0.965 363 S CB -0.358 62.802 63.200 -0.067 0.000 0.773 363 S HN 0.645 nan 8.310 nan 0.000 0.504 364 E N 0.825 120.944 120.200 -0.135 0.000 2.481 364 E HA 0.200 4.550 4.350 0.000 0.000 0.198 364 E C -0.317 176.285 176.600 0.004 0.000 1.027 364 E CA -0.108 56.291 56.400 -0.001 0.000 0.900 364 E CB 0.447 30.185 29.700 0.064 0.000 0.993 364 E HN 0.339 nan 8.360 nan 0.000 0.482 365 S N 1.516 117.128 115.700 -0.146 0.000 3.170 365 S HA 0.264 4.734 4.470 0.000 0.000 0.257 365 S C -0.493 174.099 174.600 -0.013 0.000 1.284 365 S CA -0.311 57.877 58.200 -0.020 0.000 0.973 365 S CB -0.373 62.767 63.200 -0.099 0.000 1.330 365 S HN 0.059 nan 8.310 nan 0.000 0.493 366 F N 1.874 121.944 119.950 0.200 0.000 2.379 366 F HA 0.286 4.813 4.527 0.000 0.000 0.332 366 F C 1.080 176.982 175.800 0.170 0.000 1.096 366 F CA -1.096 57.022 58.000 0.197 0.000 1.105 366 F CB 0.717 39.777 39.000 0.101 0.000 1.189 366 F HN 0.332 nan 8.300 nan 0.000 0.515 367 E N 1.252 121.620 120.200 0.280 0.000 2.413 367 E HA 0.136 4.486 4.350 0.000 0.000 0.263 367 E C -0.340 176.222 176.600 -0.063 0.000 1.015 367 E CA -0.293 55.937 56.400 -0.284 0.000 0.916 367 E CB 0.493 30.111 29.700 -0.136 0.000 0.947 367 E HN 0.417 nan 8.360 nan 0.000 0.440 368 R N 3.162 123.589 120.500 -0.122 0.000 2.275 368 R HA 0.366 4.706 4.340 0.000 0.000 0.326 368 R C -1.265 175.079 176.300 0.073 0.000 0.973 368 R CA -0.407 55.709 56.100 0.026 0.000 0.854 368 R CB 0.326 30.649 30.300 0.039 0.000 1.156 368 R HN 0.349 nan 8.270 nan 0.000 0.487 369 L N 3.911 125.184 121.223 0.082 0.000 2.344 369 L HA 0.584 4.924 4.340 0.000 0.000 0.272 369 L C -1.930 174.977 176.870 0.061 0.000 1.035 369 L CA -2.574 52.318 54.840 0.086 0.000 0.807 369 L CB 1.911 44.042 42.059 0.120 0.000 1.237 369 L HN 0.529 nan 8.230 nan 0.000 0.442 370 P HA 0.177 nan 4.420 nan 0.000 0.279 370 P C -0.932 176.435 177.300 0.112 0.000 1.318 370 P CA -0.225 62.898 63.100 0.038 0.000 0.819 370 P CB 0.690 32.374 31.700 -0.026 0.000 0.927 371 V N 4.585 124.580 119.914 0.135 0.000 2.481 371 V HA 0.314 4.434 4.120 0.000 0.000 0.286 371 V C -0.059 176.187 176.094 0.254 0.000 1.042 371 V CA -0.559 61.849 62.300 0.180 0.000 0.928 371 V CB 0.936 32.840 31.823 0.135 0.000 0.986 371 V HN 0.369 nan 8.190 nan 0.000 0.462 372 F N 6.848 126.879 119.950 0.135 0.000 2.334 372 F HA 0.604 5.131 4.527 0.000 0.000 0.367 372 F C 0.064 175.954 175.800 0.150 0.000 1.115 372 F CA -0.581 57.515 58.000 0.160 0.000 1.116 372 F CB 0.283 39.363 39.000 0.133 0.000 1.230 372 F HN 0.763 nan 8.300 nan 0.000 0.484 373 N N 3.566 121.981 118.700 -0.476 0.000 3.600 373 N HA 0.311 5.051 4.740 0.000 0.000 0.348 373 N C 0.374 175.682 175.510 -0.337 0.000 1.649 373 N CA -0.670 52.129 53.050 -0.419 0.000 0.710 373 N CB 0.353 38.767 38.487 -0.122 0.000 2.380 373 N HN 0.049 nan 8.380 nan 0.000 0.631 374 K N 0.430 120.746 120.400 -0.139 0.000 2.002 374 K HA 0.072 4.392 4.320 0.000 0.000 0.209 374 K C 1.776 178.496 176.600 0.201 0.000 1.048 374 K CA 1.512 57.802 56.287 0.005 0.000 0.930 374 K CB -0.845 31.643 32.500 -0.020 0.000 0.714 374 K HN 0.566 nan 8.250 nan 0.000 0.438 375 S N 1.115 116.905 115.700 0.151 0.000 2.369 375 S HA -0.250 4.220 4.470 0.000 0.000 0.225 375 S C 2.115 176.940 174.600 0.375 0.000 1.043 375 S CA 1.766 60.098 58.200 0.220 0.000 1.074 375 S CB -0.535 62.778 63.200 0.189 0.000 0.962 375 S HN 0.493 nan 8.310 nan 0.000 0.433 376 A N 0.652 123.700 122.820 0.381 0.000 1.883 376 A HA -0.200 4.120 4.320 0.000 0.000 0.217 376 A C 1.856 179.865 177.584 0.707 0.000 1.186 376 A CA 1.828 54.224 52.037 0.598 0.000 0.624 376 A CB -1.310 18.024 19.000 0.556 0.000 0.822 376 A HN 0.717 nan 8.150 nan 0.000 0.444 377 W N 0.673 122.167 121.300 0.323 0.000 2.321 377 W HA -0.211 4.449 4.660 0.000 0.000 0.306 377 W C 2.344 179.041 176.519 0.298 0.000 1.217 377 W CA 2.131 59.682 57.345 0.343 0.000 1.257 377 W CB -0.192 29.317 29.460 0.082 0.000 1.145 377 W HN 0.257 nan 8.180 nan 0.000 0.509 378 R N -1.134 119.494 120.500 0.213 0.000 2.193 378 R HA -0.171 4.170 4.340 0.000 0.000 0.229 378 R C 1.928 178.023 176.300 -0.341 0.000 1.110 378 R CA 1.315 57.332 56.100 -0.139 0.000 0.988 378 R CB -0.729 29.549 30.300 -0.037 0.000 0.871 378 R HN 0.372 nan 8.270 nan 0.000 0.458 379 H N -1.345 117.584 119.070 -0.236 0.000 2.555 379 H HA -0.053 4.503 4.556 0.000 0.000 0.269 379 H C 0.411 175.365 175.328 -0.623 0.000 0.988 379 H CA 0.966 56.683 56.048 -0.552 0.000 1.178 379 H CB 0.363 29.496 29.762 -1.049 0.000 1.373 379 H HN 0.284 nan 8.280 nan 0.000 0.588 380 Y N -0.668 119.517 120.300 -0.192 0.000 2.636 380 Y HA 0.176 4.726 4.550 0.000 0.000 0.260 380 Y C 1.279 176.979 175.900 -0.332 0.000 1.177 380 Y CA -0.262 57.719 58.100 -0.198 0.000 1.209 380 Y CB 0.734 39.118 38.460 -0.128 0.000 1.166 380 Y HN -0.114 nan 8.280 nan 0.000 0.531 381 K N -0.231 119.975 120.400 -0.324 0.000 2.450 381 K HA 0.233 4.553 4.320 0.000 0.000 0.206 381 K C 0.736 177.201 176.600 -0.225 0.000 1.148 381 K CA 0.521 56.601 56.287 -0.345 0.000 1.014 381 K CB 0.640 32.760 32.500 -0.633 0.000 0.966 381 K HN 0.306 nan 8.250 nan 0.000 0.566 387 D N 0.020 120.450 120.400 0.050 0.000 2.964 387 D HA 0.534 5.174 4.640 0.000 0.000 0.234 387 D C -1.011 175.328 176.300 0.064 0.000 1.223 387 D CA -0.000 54.056 54.000 0.093 0.000 0.889 387 D CB 1.491 42.357 40.800 0.111 0.000 1.609 387 D HN 0.496 nan 8.370 nan 0.000 0.523 388 D N 2.028 122.471 120.400 0.072 0.000 2.623 388 D HA 0.142 4.782 4.640 0.000 0.000 0.252 388 D C -0.554 175.595 176.300 -0.253 0.000 1.294 388 D CA -0.368 53.583 54.000 -0.082 0.000 0.824 388 D CB -0.077 40.644 40.800 -0.132 0.000 1.070 388 D HN 0.251 nan 8.370 nan 0.000 0.487 389 W N 1.062 122.361 121.300 -0.002 0.000 3.031 389 W HA 0.350 5.010 4.660 0.000 0.000 0.337 389 W C 0.365 176.885 176.519 0.000 0.000 1.187 389 W CA -0.666 56.679 57.345 -0.000 0.000 1.166 389 W CB 1.505 30.966 29.460 0.001 0.000 1.437 389 W HN -0.202 nan 8.180 nan 0.000 0.551 390 S N 0.000 115.866 115.700 0.277 0.000 2.498 390 S HA 0.000 4.470 4.470 0.000 0.000 0.327 390 S CA 0.000 58.293 58.200 0.155 0.000 1.107 390 S CB 0.000 63.270 63.200 0.117 0.000 0.593 390 S HN 0.000 nan 8.310 nan 0.000 0.517