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 2dym_1_G DATA FIRST_RESID -1 DATA SEQUENCE AHMNDIKQLL WNGELNVLVS IDPSFLMKXX XXEIAVLRIR VPRETYLVNY DATA SEQUENCE MPLIWNKIKS FLXXXXXXXX EKYFWFEHNK TPIPWNYPVG VLFDCLAXXX DATA SEQUENCE XTFTTSFENQ VKDVLTFLRI HLVMGDSLPP TIIPIASSKT QAEKFWFHQW DATA SEQUENCE KQVCFILNGS SKAIMSLSVN EARKFWGSVI TRNFQDFIEI SNKISXXRPR DATA SEQUENCE HIPLIIQTSR TSGTFRISQP TISMTGVNPT LKDIEGDILD VKXXXXXXDV DATA SEQUENCE MVICQGIEIP WHMLLYDLYS KLRSFDGFLY ITLVPI 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.548 177.584 -0.061 0.000 1.274 -1 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 -1 A CB 0.000 18.907 19.000 -0.155 0.000 0.831 0 H N -0.312 118.787 119.070 0.048 0.000 2.395 0 H HA 0.010 4.566 4.556 -0.000 0.000 0.299 0 H C 2.050 177.413 175.328 0.057 0.000 1.070 0 H CA 1.812 57.889 56.048 0.048 0.000 1.356 0 H CB -0.173 29.615 29.762 0.043 0.000 1.401 0 H HN 0.600 nan 8.280 nan 0.000 0.524 1 M N 0.642 120.352 119.600 0.183 0.000 2.080 1 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 1 M C 2.220 178.611 176.300 0.153 0.000 1.068 1 M CA 1.580 56.963 55.300 0.139 0.000 1.109 1 M CB -0.043 32.622 32.600 0.108 0.000 1.342 1 M HN 0.092 nan 8.290 nan 0.000 0.405 2 N N 0.208 118.998 118.700 0.150 0.000 2.244 2 N HA -0.188 4.552 4.740 -0.000 0.000 0.183 2 N C 1.000 176.625 175.510 0.192 0.000 1.016 2 N CA 1.678 54.852 53.050 0.206 0.000 0.866 2 N CB -0.257 38.329 38.487 0.165 0.000 0.980 2 N HN 0.409 nan 8.380 nan 0.000 0.430 3 D N 0.846 121.324 120.400 0.131 0.000 2.097 3 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 3 D C 2.120 178.467 176.300 0.079 0.000 0.984 3 D CA 0.607 54.661 54.000 0.091 0.000 0.826 3 D CB -0.199 40.675 40.800 0.123 0.000 0.973 3 D HN 0.356 nan 8.370 nan 0.000 0.460 4 I N 0.797 121.433 120.570 0.110 0.000 2.226 4 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 4 I C 2.235 178.414 176.117 0.104 0.000 1.100 4 I CA 1.092 62.445 61.300 0.088 0.000 1.374 4 I CB -0.111 37.940 38.000 0.085 0.000 1.057 4 I HN -0.059 nan 8.210 nan 0.000 0.413 5 K N 0.167 120.670 120.400 0.171 0.000 2.148 5 K HA -0.240 4.080 4.320 -0.000 0.000 0.204 5 K C 2.131 178.840 176.600 0.182 0.000 1.050 5 K CA 1.218 57.671 56.287 0.276 0.000 0.942 5 K CB -0.131 32.623 32.500 0.424 0.000 0.724 5 K HN 0.176 nan 8.250 nan 0.000 0.446 6 Q N 1.350 121.098 119.800 -0.086 0.000 2.119 6 Q HA -0.057 4.283 4.340 -0.000 0.000 0.201 6 Q C 1.799 177.682 176.000 -0.196 0.000 0.972 6 Q CA 1.259 56.727 55.803 -0.559 0.000 0.847 6 Q CB -0.108 28.329 28.738 -0.502 0.000 0.903 6 Q HN 0.264 nan 8.270 nan 0.000 0.433 7 L N -0.336 120.844 121.223 -0.070 0.000 2.141 7 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 7 L C 2.156 179.018 176.870 -0.013 0.000 1.094 7 L CA 0.770 55.587 54.840 -0.039 0.000 0.763 7 L CB -0.326 41.725 42.059 -0.012 0.000 0.908 7 L HN 0.304 nan 8.230 nan 0.000 0.437 8 L N -1.769 119.481 121.223 0.045 0.000 2.095 8 L HA -0.209 4.131 4.340 -0.000 0.000 0.204 8 L C 2.428 179.340 176.870 0.069 0.000 1.080 8 L CA 1.128 56.009 54.840 0.069 0.000 0.759 8 L CB -0.620 41.523 42.059 0.140 0.000 0.914 8 L HN 0.512 nan 8.230 nan 0.000 0.439 9 W N 1.857 123.092 121.300 -0.108 0.000 2.402 9 W HA -0.162 4.498 4.660 -0.000 0.000 0.286 9 W C 1.551 177.962 176.519 -0.180 0.000 1.221 9 W CA 1.376 58.637 57.345 -0.140 0.000 1.257 9 W CB -0.116 29.272 29.460 -0.120 0.000 1.120 9 W HN 0.297 nan 8.180 nan 0.000 0.551 10 N N -0.233 118.432 118.700 -0.058 0.000 2.461 10 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 10 N C 0.952 176.352 175.510 -0.184 0.000 1.134 10 N CA -0.130 52.837 53.050 -0.138 0.000 0.878 10 N CB -0.167 38.262 38.487 -0.096 0.000 0.972 10 N HN -0.090 nan 8.380 nan 0.000 0.456 11 G N 1.232 109.922 108.800 -0.183 0.000 2.272 11 G HA2 0.021 3.981 3.960 -0.000 0.000 0.247 11 G HA3 0.021 3.981 3.960 -0.000 0.000 0.247 11 G C -0.456 174.287 174.900 -0.263 0.000 1.272 11 G CA 0.164 45.147 45.100 -0.195 0.000 0.921 11 G HN 0.224 nan 8.290 nan 0.000 0.495 12 E N 1.427 121.471 120.200 -0.260 0.000 2.343 12 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 12 E C -0.984 175.430 176.600 -0.310 0.000 0.910 12 E CA -0.726 55.499 56.400 -0.292 0.000 0.757 12 E CB 1.649 31.197 29.700 -0.252 0.000 1.218 12 E HN 0.397 nan 8.360 nan 0.000 0.435 13 L N 2.557 123.571 121.223 -0.349 0.000 2.354 13 L HA 0.515 4.855 4.340 -0.000 0.000 0.269 13 L C -0.324 176.379 176.870 -0.278 0.000 1.005 13 L CA -1.245 53.368 54.840 -0.378 0.000 0.819 13 L CB 1.856 43.594 42.059 -0.533 0.000 1.311 13 L HN 0.448 nan 8.230 nan 0.000 0.423 14 N N 1.513 120.091 118.700 -0.202 0.000 2.458 14 N HA 0.318 5.058 4.740 -0.000 0.000 0.270 14 N C -0.944 174.535 175.510 -0.053 0.000 1.102 14 N CA -0.090 52.898 53.050 -0.104 0.000 0.967 14 N CB 1.901 40.370 38.487 -0.031 0.000 1.078 14 N HN 0.169 nan 8.380 nan 0.000 0.471 15 V N 3.067 122.936 119.914 -0.075 0.000 2.531 15 V HA 0.302 4.422 4.120 -0.000 0.000 0.301 15 V C -0.201 175.886 176.094 -0.011 0.000 1.034 15 V CA -0.890 61.380 62.300 -0.048 0.000 0.865 15 V CB 1.942 33.671 31.823 -0.156 0.000 0.995 15 V HN 0.417 nan 8.190 nan 0.000 0.424 16 L N 6.399 127.667 121.223 0.075 0.000 2.264 16 L HA 0.617 4.957 4.340 -0.000 0.000 0.289 16 L C -0.385 176.463 176.870 -0.037 0.000 1.044 16 L CA 0.184 55.049 54.840 0.041 0.000 0.807 16 L CB 1.491 43.642 42.059 0.154 0.000 1.192 16 L HN 0.486 nan 8.230 nan 0.000 0.425 17 V N 4.444 124.319 119.914 -0.066 0.000 2.313 17 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 17 V C 0.072 176.109 176.094 -0.095 0.000 1.017 17 V CA -0.522 61.729 62.300 -0.081 0.000 0.823 17 V CB 1.157 32.943 31.823 -0.061 0.000 1.010 17 V HN 0.873 nan 8.190 nan 0.000 0.443 18 S N 6.260 121.878 115.700 -0.137 0.000 2.489 18 S HA 0.593 5.063 4.470 -0.000 0.000 0.277 18 S C -0.316 174.256 174.600 -0.046 0.000 1.230 18 S CA -0.678 57.477 58.200 -0.075 0.000 1.053 18 S CB 0.825 63.996 63.200 -0.047 0.000 0.955 18 S HN 0.393 nan 8.310 nan 0.000 0.488 19 I N 2.533 123.069 120.570 -0.057 0.000 2.472 19 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 19 I C 0.688 176.809 176.117 0.006 0.000 1.016 19 I CA -0.482 60.755 61.300 -0.105 0.000 1.348 19 I CB 0.651 38.576 38.000 -0.125 0.000 1.417 19 I HN 0.751 nan 8.210 nan 0.000 0.521 20 D N 8.314 128.745 120.400 0.051 0.000 2.417 20 D HA 0.090 4.730 4.640 -0.000 0.000 0.250 20 D C -1.257 175.169 176.300 0.210 0.000 1.166 20 D CA -1.076 53.044 54.000 0.199 0.000 0.881 20 D CB 1.087 42.125 40.800 0.395 0.000 1.164 20 D HN 0.288 nan 8.370 nan 0.000 0.467 21 P HA -0.233 nan 4.420 nan 0.000 0.218 21 P C 1.243 178.596 177.300 0.089 0.000 1.146 21 P CA 1.464 64.617 63.100 0.088 0.000 0.813 21 P CB -0.001 31.731 31.700 0.054 0.000 0.778 22 S N -0.200 115.548 115.700 0.080 0.000 2.359 22 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 22 S C 1.841 176.432 174.600 -0.015 0.000 1.035 22 S CA 1.425 59.620 58.200 -0.008 0.000 1.018 22 S CB -1.419 61.722 63.200 -0.098 0.000 0.876 22 S HN -0.037 nan 8.310 nan 0.000 0.448 23 F N 1.480 121.424 119.950 -0.011 0.000 2.046 23 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 23 F C 1.260 177.061 175.800 0.002 0.000 1.123 23 F CA 0.564 58.563 58.000 -0.002 0.000 1.199 23 F CB -0.653 38.343 39.000 -0.007 0.000 0.972 23 F HN 0.140 nan 8.300 nan 0.000 0.474 24 L N 0.740 122.093 121.223 0.216 0.000 2.476 24 L HA 0.124 4.464 4.340 -0.000 0.000 0.255 24 L C 0.250 177.160 176.870 0.067 0.000 1.218 24 L CA -0.547 54.361 54.840 0.114 0.000 0.819 24 L CB 0.238 42.346 42.059 0.083 0.000 1.119 24 L HN 0.127 nan 8.230 nan 0.000 0.485 25 M N 0.081 119.708 119.600 0.045 0.000 2.180 25 M HA 0.492 4.972 4.480 -0.000 0.000 0.350 25 M C 0.099 176.411 176.300 0.021 0.000 1.125 25 M CA -0.817 54.498 55.300 0.027 0.000 1.031 25 M CB 1.212 33.823 32.600 0.019 0.000 1.623 25 M HN 0.554 nan 8.290 nan 0.000 0.451 32 I N 0.370 120.931 120.570 -0.015 0.000 3.526 32 I HA 0.280 4.450 4.170 -0.000 0.000 0.294 32 I C 2.906 179.011 176.117 -0.020 0.000 1.229 32 I CA 1.035 62.326 61.300 -0.016 0.000 1.408 32 I CB 0.664 38.662 38.000 -0.004 0.000 1.127 32 I HN 0.365 nan 8.210 nan 0.000 0.439 33 A N 0.750 123.563 122.820 -0.011 0.000 1.933 33 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 33 A C 1.145 178.718 177.584 -0.018 0.000 1.175 33 A CA 1.184 53.218 52.037 -0.005 0.000 0.628 33 A CB -0.305 18.698 19.000 0.006 0.000 0.814 33 A HN 0.190 nan 8.150 nan 0.000 0.444 34 V N 1.017 120.917 119.914 -0.025 0.000 2.443 34 V HA 0.388 4.508 4.120 -0.000 0.000 0.293 34 V C -0.562 175.504 176.094 -0.046 0.000 1.021 34 V CA -0.440 61.839 62.300 -0.035 0.000 0.848 34 V CB 1.371 33.177 31.823 -0.028 0.000 0.998 34 V HN 0.362 nan 8.190 nan 0.000 0.424 35 L N 5.176 126.365 121.223 -0.058 0.000 2.325 35 L HA 0.657 4.997 4.340 -0.000 0.000 0.279 35 L C 0.134 176.967 176.870 -0.061 0.000 1.054 35 L CA -0.635 54.169 54.840 -0.060 0.000 0.804 35 L CB 1.378 43.394 42.059 -0.072 0.000 1.200 35 L HN 0.541 nan 8.230 nan 0.000 0.436 36 R N 4.328 124.791 120.500 -0.062 0.000 2.371 36 R HA 0.626 4.966 4.340 -0.000 0.000 0.312 36 R C -0.853 175.402 176.300 -0.073 0.000 0.980 36 R CA -0.302 55.757 56.100 -0.068 0.000 0.867 36 R CB 1.461 31.718 30.300 -0.072 0.000 1.163 36 R HN 0.583 nan 8.270 nan 0.000 0.492 37 I N -2.186 118.331 120.570 -0.088 0.000 3.174 37 I HA 0.642 4.812 4.170 -0.000 0.000 0.313 37 I C -0.654 175.376 176.117 -0.146 0.000 1.155 37 I CA -1.486 59.751 61.300 -0.105 0.000 0.977 37 I CB 2.190 40.128 38.000 -0.103 0.000 1.248 37 I HN 0.216 nan 8.210 nan 0.000 0.453 38 R N 2.324 122.724 120.500 -0.165 0.000 2.393 38 R HA 0.724 5.064 4.340 -0.000 0.000 0.310 38 R C -1.284 174.814 176.300 -0.338 0.000 0.968 38 R CA -0.813 55.158 56.100 -0.215 0.000 0.867 38 R CB 2.026 32.224 30.300 -0.170 0.000 1.124 38 R HN 0.580 nan 8.270 nan 0.000 0.450 39 V N 5.211 124.870 119.914 -0.425 0.000 2.638 39 V HA 0.365 4.485 4.120 -0.000 0.000 0.306 39 V C -2.111 173.669 176.094 -0.524 0.000 1.052 39 V CA -2.014 59.891 62.300 -0.657 0.000 0.885 39 V CB 2.377 33.786 31.823 -0.691 0.000 0.999 39 V HN 0.623 nan 8.190 nan 0.000 0.424 40 P HA 0.292 nan 4.420 nan 0.000 0.272 40 P C 0.327 177.367 177.300 -0.434 0.000 1.230 40 P CA -0.251 62.572 63.100 -0.462 0.000 0.788 40 P CB 1.355 32.744 31.700 -0.518 0.000 0.949 41 R N 0.471 120.749 120.500 -0.369 0.000 2.075 41 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 41 R C 0.700 176.832 176.300 -0.280 0.000 1.126 41 R CA 1.055 56.992 56.100 -0.272 0.000 0.963 41 R CB -0.053 30.134 30.300 -0.189 0.000 0.858 41 R HN 0.542 nan 8.270 nan 0.000 0.435 42 E N 1.443 121.388 120.200 -0.424 0.000 2.148 42 E HA 0.078 4.428 4.350 -0.000 0.000 0.308 42 E C -0.349 175.407 176.600 -1.406 0.000 1.278 42 E CA 0.258 56.292 56.400 -0.610 0.000 1.368 42 E CB 0.681 30.090 29.700 -0.486 0.000 1.229 42 E HN 0.096 nan 8.360 nan 0.000 0.494 43 T N -0.031 113.787 114.554 -1.226 0.000 2.654 43 T HA 0.364 4.714 4.350 -0.000 0.000 0.303 43 T C -1.863 172.638 174.700 -0.332 0.000 1.656 43 T CA -0.596 60.803 62.100 -1.169 0.000 0.971 43 T CB 0.357 68.861 68.868 -0.607 0.000 1.811 43 T HN 0.085 nan 8.240 nan 0.000 0.483 44 Y N 1.264 121.641 120.300 0.129 0.000 2.446 44 Y HA 0.547 5.097 4.550 -0.000 0.000 0.338 44 Y C 1.348 177.365 175.900 0.195 0.000 1.055 44 Y CA -1.247 57.031 58.100 0.296 0.000 1.101 44 Y CB 1.076 39.835 38.460 0.499 0.000 1.221 44 Y HN 0.515 nan 8.280 nan 0.000 0.460 45 L N 1.396 122.799 121.223 0.299 0.000 2.042 45 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 45 L C 2.098 179.088 176.870 0.201 0.000 1.076 45 L CA 1.555 56.441 54.840 0.078 0.000 0.749 45 L CB -0.530 41.389 42.059 -0.234 0.000 0.893 45 L HN 0.713 nan 8.230 nan 0.000 0.432 46 V N -3.331 116.737 119.914 0.256 0.000 2.828 46 V HA -0.241 3.879 4.120 -0.000 0.000 0.260 46 V C 1.611 177.793 176.094 0.147 0.000 1.101 46 V CA 2.063 64.458 62.300 0.159 0.000 1.123 46 V CB -1.223 30.535 31.823 -0.108 0.000 0.704 46 V HN 0.510 nan 8.190 nan 0.000 0.493 47 N N -0.953 117.880 118.700 0.222 0.000 2.512 47 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 47 N C 0.799 176.164 175.510 -0.241 0.000 1.073 47 N CA 1.086 54.168 53.050 0.054 0.000 0.911 47 N CB -0.121 38.382 38.487 0.026 0.000 0.964 47 N HN 0.627 nan 8.380 nan 0.000 0.447 48 Y N -0.258 120.027 120.300 -0.025 0.000 2.584 48 Y HA 0.276 4.826 4.550 0.000 0.000 0.254 48 Y C 1.539 177.383 175.900 -0.094 0.000 1.177 48 Y CA -0.293 57.766 58.100 -0.069 0.000 1.216 48 Y CB 0.206 38.600 38.460 -0.111 0.000 1.172 48 Y HN 0.034 nan 8.280 nan 0.000 0.529 49 M N 0.351 119.935 119.600 -0.027 0.000 2.065 49 M HA -0.104 4.376 4.480 -0.000 0.000 0.259 49 M C -0.572 175.641 176.300 -0.145 0.000 1.069 49 M CA 1.733 56.881 55.300 -0.254 0.000 1.110 49 M CB -1.962 30.509 32.600 -0.215 0.000 1.328 49 M HN 0.078 nan 8.290 nan 0.000 0.405 50 P HA -0.171 nan 4.420 nan 0.000 0.215 50 P C 1.804 179.153 177.300 0.081 0.000 1.157 50 P CA 1.054 64.255 63.100 0.169 0.000 0.874 50 P CB -0.273 31.476 31.700 0.081 0.000 0.790 51 L N -0.762 120.459 121.223 -0.003 0.000 2.042 51 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 51 L C 2.183 179.044 176.870 -0.015 0.000 1.076 51 L CA 1.813 56.653 54.840 -0.001 0.000 0.749 51 L CB -1.201 40.869 42.059 0.018 0.000 0.893 51 L HN -0.104 nan 8.230 nan 0.000 0.432 52 I N -1.985 118.532 120.570 -0.088 0.000 2.179 52 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 52 I C 2.138 178.162 176.117 -0.154 0.000 1.088 52 I CA 1.208 62.396 61.300 -0.186 0.000 1.357 52 I CB -0.523 37.265 38.000 -0.353 0.000 1.051 52 I HN 0.418 nan 8.210 nan 0.000 0.409 53 W N 1.069 122.314 121.300 -0.092 0.000 2.467 53 W HA -0.107 4.553 4.660 0.000 0.000 0.275 53 W C 2.498 178.979 176.519 -0.064 0.000 1.239 53 W CA 0.681 57.965 57.345 -0.101 0.000 1.266 53 W CB -1.158 28.238 29.460 -0.107 0.000 1.112 53 W HN 0.305 nan 8.180 nan 0.000 0.576 54 N N 1.476 120.273 118.700 0.161 0.000 2.036 54 N HA -0.148 4.592 4.740 -0.000 0.000 0.195 54 N C 0.477 176.021 175.510 0.057 0.000 1.037 54 N CA 1.264 54.366 53.050 0.086 0.000 0.855 54 N CB -0.119 38.398 38.487 0.050 0.000 1.033 54 N HN 0.126 nan 8.380 nan 0.000 0.423 55 K N 0.370 120.791 120.400 0.034 0.000 2.180 55 K HA 0.180 4.500 4.320 -0.000 0.000 0.251 55 K C 0.574 177.192 176.600 0.030 0.000 1.014 55 K CA -0.155 56.140 56.287 0.014 0.000 0.913 55 K CB 1.017 33.509 32.500 -0.013 0.000 1.008 55 K HN 0.204 nan 8.250 nan 0.000 0.490 56 I N -1.297 119.286 120.570 0.022 0.000 5.775 56 I HA -0.234 3.936 4.170 -0.000 0.000 0.126 56 I C 0.449 176.594 176.117 0.046 0.000 1.817 56 I CA 0.543 61.865 61.300 0.037 0.000 2.037 56 I CB -1.444 36.592 38.000 0.061 0.000 3.389 56 I HN 0.820 nan 8.210 nan 0.000 0.169 57 K N 0.406 120.823 120.400 0.029 0.000 3.025 57 K HA 0.505 4.825 4.320 -0.000 0.000 0.260 57 K C 0.692 177.304 176.600 0.020 0.000 1.023 57 K CA 0.936 57.237 56.287 0.023 0.000 1.194 57 K CB -0.243 32.266 32.500 0.014 0.000 1.094 57 K HN 0.478 nan 8.250 nan 0.000 0.460 58 S N -0.973 114.744 115.700 0.029 0.000 2.598 58 S HA 0.443 4.913 4.470 -0.000 0.000 0.209 58 S C -0.437 174.188 174.600 0.042 0.000 1.029 58 S CA -0.407 57.809 58.200 0.027 0.000 1.172 58 S CB -0.473 62.741 63.200 0.023 0.000 1.427 58 S HN 0.644 nan 8.310 nan 0.000 0.418 59 F N 1.012 120.988 119.950 0.044 0.000 2.443 59 F HA 0.958 5.485 4.527 -0.000 0.000 0.335 59 F C 0.301 176.121 175.800 0.033 0.000 1.104 59 F CA -0.777 57.260 58.000 0.063 0.000 1.013 59 F CB 0.272 39.321 39.000 0.082 0.000 1.136 59 F HN 1.007 nan 8.300 nan 0.000 0.470 70 K N 0.865 121.162 120.400 -0.171 0.000 2.156 70 K HA 0.963 5.283 4.320 -0.000 0.000 0.250 70 K C -0.584 175.919 176.600 -0.162 0.000 0.955 70 K CA -0.579 55.659 56.287 -0.082 0.000 0.855 70 K CB 0.954 33.420 32.500 -0.057 0.000 1.101 70 K HN 0.629 nan 8.250 nan 0.000 0.434 71 Y N -0.533 119.850 120.300 0.139 0.000 2.650 71 Y HA 0.783 5.333 4.550 0.000 0.000 0.331 71 Y C -0.071 175.971 175.900 0.238 0.000 1.082 71 Y CA -1.245 56.934 58.100 0.132 0.000 1.171 71 Y CB 1.786 40.359 38.460 0.189 0.000 1.326 71 Y HN 0.712 nan 8.280 nan 0.000 0.513 72 F N -1.206 119.044 119.950 0.500 0.000 2.613 72 F HA 0.821 5.348 4.527 -0.000 0.000 0.310 72 F C -1.610 174.384 175.800 0.325 0.000 1.085 72 F CA -1.765 56.364 58.000 0.215 0.000 0.945 72 F CB 1.218 40.425 39.000 0.345 0.000 1.298 72 F HN 0.621 nan 8.300 nan 0.000 0.455 73 W N 0.687 122.135 121.300 0.247 0.000 2.895 73 W HA 0.787 5.447 4.660 -0.000 0.000 0.377 73 W C -2.687 173.779 176.519 -0.089 0.000 1.191 73 W CA -1.898 55.496 57.345 0.080 0.000 1.179 73 W CB 0.583 30.124 29.460 0.136 0.000 1.469 73 W HN 0.536 nan 8.180 nan 0.000 0.577 74 F N 1.725 121.930 119.950 0.425 0.000 2.470 74 F HA 0.627 5.154 4.527 -0.000 0.000 0.329 74 F C 0.479 176.504 175.800 0.375 0.000 1.072 74 F CA -0.800 57.353 58.000 0.255 0.000 0.989 74 F CB 1.808 40.923 39.000 0.192 0.000 1.193 74 F HN 0.242 nan 8.300 nan 0.000 0.481 75 E N -0.012 120.478 120.200 0.483 0.000 2.367 75 E HA 0.225 4.575 4.350 -0.000 0.000 0.273 75 E C -1.592 175.231 176.600 0.371 0.000 0.903 75 E CA -0.937 55.704 56.400 0.402 0.000 0.764 75 E CB 2.895 32.799 29.700 0.340 0.000 1.252 75 E HN 0.524 nan 8.360 nan 0.000 0.446 76 H N 2.797 121.984 119.070 0.196 0.000 2.658 76 H HA 0.181 4.737 4.556 -0.000 0.000 0.337 76 H C -0.615 174.781 175.328 0.113 0.000 1.009 76 H CA -0.381 55.757 56.048 0.150 0.000 1.231 76 H CB 0.625 30.414 29.762 0.045 0.000 1.508 76 H HN 0.553 nan 8.280 nan 0.000 0.517 77 N N 3.873 122.420 118.700 -0.256 0.000 2.705 77 N HA -0.293 4.447 4.740 -0.000 0.000 0.255 77 N C 0.903 176.384 175.510 -0.048 0.000 1.008 77 N CA 1.641 54.588 53.050 -0.172 0.000 0.742 77 N CB -1.252 37.129 38.487 -0.175 0.000 0.906 77 N HN 1.031 nan 8.380 nan 0.000 0.541 78 K N -4.005 116.370 120.400 -0.042 0.000 3.547 78 K HA -0.246 4.074 4.320 -0.000 0.000 0.309 78 K C 0.465 177.115 176.600 0.083 0.000 1.324 78 K CA 2.130 58.421 56.287 0.006 0.000 0.988 78 K CB -2.334 30.157 32.500 -0.015 0.000 1.261 78 K HN 0.571 nan 8.250 nan 0.000 0.444 79 T N 2.573 117.191 114.554 0.107 0.000 2.771 79 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 79 T C -2.674 172.125 174.700 0.166 0.000 0.982 79 T CA -1.269 60.898 62.100 0.111 0.000 0.978 79 T CB 1.958 70.871 68.868 0.075 0.000 0.930 79 T HN 0.263 nan 8.240 nan 0.000 0.447 80 P HA 0.203 nan 4.420 nan 0.000 0.268 80 P C -0.486 176.894 177.300 0.133 0.000 1.204 80 P CA -0.281 62.944 63.100 0.208 0.000 0.768 80 P CB 0.181 31.882 31.700 0.002 0.000 0.842 81 I N 1.076 121.774 120.570 0.215 0.000 2.474 81 I HA 0.630 4.800 4.170 -0.000 0.000 0.294 81 I C -2.524 173.683 176.117 0.151 0.000 1.005 81 I CA -3.314 58.053 61.300 0.111 0.000 1.113 81 I CB 2.315 40.378 38.000 0.106 0.000 1.289 81 I HN 0.110 nan 8.210 nan 0.000 0.436 82 P HA 0.014 nan 4.420 nan 0.000 0.271 82 P C 0.126 177.494 177.300 0.114 0.000 1.218 82 P CA -0.099 63.017 63.100 0.027 0.000 0.780 82 P CB 0.574 32.305 31.700 0.052 0.000 0.901 83 W N 3.574 124.929 121.300 0.093 0.000 3.077 83 W HA 0.050 4.710 4.660 0.000 0.000 0.266 83 W C 0.231 176.679 176.519 -0.118 0.000 1.300 83 W CA 0.166 57.546 57.345 0.059 0.000 1.586 83 W CB -1.406 28.106 29.460 0.087 0.000 1.103 83 W HN 0.313 nan 8.180 nan 0.000 0.652 84 N N -0.253 117.901 118.700 -0.910 0.000 2.416 84 N HA 0.008 4.748 4.740 -0.000 0.000 0.215 84 N C -0.944 174.246 175.510 -0.534 0.000 1.208 84 N CA 0.141 52.471 53.050 -1.201 0.000 0.834 84 N CB -0.654 36.615 38.487 -2.029 0.000 1.072 84 N HN 0.006 nan 8.380 nan 0.000 0.472 85 Y N -0.671 119.682 120.300 0.089 0.000 2.462 85 Y HA 0.470 5.020 4.550 -0.000 0.000 0.346 85 Y C -2.270 173.836 175.900 0.343 0.000 0.976 85 Y CA -2.829 55.376 58.100 0.174 0.000 1.044 85 Y CB 1.747 40.186 38.460 -0.035 0.000 1.230 85 Y HN -0.057 nan 8.280 nan 0.000 0.455 86 P HA -0.062 nan 4.420 nan 0.000 0.266 86 P C 0.786 178.210 177.300 0.206 0.000 1.193 86 P CA 0.306 63.643 63.100 0.395 0.000 0.770 86 P CB 0.807 32.696 31.700 0.315 0.000 0.836 87 V N 3.151 123.136 119.914 0.118 0.000 2.332 87 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 87 V C 2.439 178.538 176.094 0.008 0.000 1.055 87 V CA 2.747 65.055 62.300 0.013 0.000 1.038 87 V CB -1.603 30.145 31.823 -0.125 0.000 0.651 87 V HN 0.855 nan 8.190 nan 0.000 0.450 88 G N -0.639 108.156 108.800 -0.008 0.000 2.422 88 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 88 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 88 G C 1.646 176.594 174.900 0.081 0.000 1.146 88 G CA 1.131 46.248 45.100 0.028 0.000 0.769 88 G HN 0.395 nan 8.290 nan 0.000 0.547 89 V N 0.844 120.764 119.914 0.009 0.000 2.307 89 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 89 V C 2.905 178.967 176.094 -0.053 0.000 1.045 89 V CA 1.300 63.554 62.300 -0.077 0.000 1.024 89 V CB -0.423 31.188 31.823 -0.352 0.000 0.651 89 V HN 0.338 nan 8.190 nan 0.000 0.449 90 L N -1.175 120.030 121.223 -0.030 0.000 2.013 90 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 90 L C 2.408 179.236 176.870 -0.069 0.000 1.073 90 L CA 2.043 56.836 54.840 -0.079 0.000 0.753 90 L CB -0.673 41.366 42.059 -0.034 0.000 0.890 90 L HN 0.345 nan 8.230 nan 0.000 0.432 91 F N 1.388 121.261 119.950 -0.129 0.000 2.095 91 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 91 F C 2.224 177.986 175.800 -0.063 0.000 1.104 91 F CA 1.937 59.864 58.000 -0.123 0.000 1.232 91 F CB -0.306 38.634 39.000 -0.100 0.000 0.987 91 F HN 0.141 nan 8.300 nan 0.000 0.475 92 D N -0.472 119.948 120.400 0.034 0.000 2.149 92 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 92 D C 2.334 178.593 176.300 -0.068 0.000 0.990 92 D CA 1.799 55.816 54.000 0.027 0.000 0.839 92 D CB -0.792 40.044 40.800 0.060 0.000 0.948 92 D HN 0.519 nan 8.370 nan 0.000 0.460 93 C N -1.063 118.172 119.300 -0.110 0.000 2.791 93 C HA 0.360 4.820 4.460 -0.000 0.000 0.270 93 C C 1.949 176.817 174.990 -0.202 0.000 1.257 93 C CA -0.511 58.443 59.018 -0.107 0.000 1.699 93 C CB -0.889 26.821 27.740 -0.050 0.000 1.904 93 C HN 0.052 nan 8.230 nan 0.000 0.603 94 L N 1.048 122.072 121.223 -0.330 0.000 2.470 94 L HA 0.537 4.877 4.340 -0.000 0.000 0.219 94 L C 1.377 177.946 176.870 -0.502 0.000 1.071 94 L CA 1.163 55.704 54.840 -0.499 0.000 0.850 94 L CB -0.306 41.356 42.059 -0.662 0.000 1.040 94 L HN 0.523 nan 8.230 nan 0.000 0.475 101 F N 2.017 121.979 119.950 0.020 0.000 2.743 101 F HA 0.138 4.665 4.527 -0.000 0.000 0.297 101 F C 2.640 178.454 175.800 0.024 0.000 1.131 101 F CA 0.745 58.759 58.000 0.022 0.000 1.426 101 F CB -0.064 38.940 39.000 0.007 0.000 1.116 101 F HN 0.736 nan 8.300 nan 0.000 0.583 102 T N -3.507 111.159 114.554 0.187 0.000 2.852 102 T HA -0.007 4.343 4.350 -0.000 0.000 0.256 102 T C 1.106 175.858 174.700 0.087 0.000 1.038 102 T CA 0.551 62.725 62.100 0.123 0.000 1.141 102 T CB -0.908 68.022 68.868 0.103 0.000 0.869 102 T HN -0.020 nan 8.240 nan 0.000 0.439 103 T N 3.135 117.729 114.554 0.068 0.000 2.902 103 T HA 0.520 4.870 4.350 -0.000 0.000 0.301 103 T C 0.596 175.339 174.700 0.073 0.000 1.012 103 T CA 0.229 62.363 62.100 0.056 0.000 1.151 103 T CB 0.436 69.328 68.868 0.040 0.000 0.946 103 T HN 0.734 nan 8.240 nan 0.000 0.542 104 S N 1.872 117.616 115.700 0.074 0.000 2.593 104 S HA 0.400 4.870 4.470 -0.000 0.000 0.269 104 S C 0.941 175.629 174.600 0.147 0.000 1.334 104 S CA -0.733 57.529 58.200 0.103 0.000 1.015 104 S CB -0.111 63.138 63.200 0.080 0.000 0.912 104 S HN 0.808 nan 8.310 nan 0.000 0.541 105 F N 0.221 120.174 119.950 0.005 0.000 2.161 105 F HA -0.176 4.351 4.527 0.000 0.000 0.300 105 F C 2.277 178.076 175.800 -0.001 0.000 1.089 105 F CA 2.082 60.081 58.000 -0.001 0.000 1.282 105 F CB 0.216 39.213 39.000 -0.004 0.000 1.010 105 F HN 0.903 nan 8.300 nan 0.000 0.485 106 E N 0.194 120.366 120.200 -0.048 0.000 2.072 106 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 106 E C 1.590 178.117 176.600 -0.121 0.000 0.985 106 E CA 1.442 57.749 56.400 -0.155 0.000 0.801 106 E CB -0.073 29.597 29.700 -0.050 0.000 0.750 106 E HN 0.436 nan 8.360 nan 0.000 0.452 107 N N 0.695 119.368 118.700 -0.045 0.000 2.446 107 N HA -0.081 4.659 4.740 -0.000 0.000 0.179 107 N C 0.266 175.758 175.510 -0.030 0.000 1.054 107 N CA 0.226 53.258 53.050 -0.030 0.000 0.905 107 N CB 0.037 38.525 38.487 0.002 0.000 0.973 107 N HN 0.263 nan 8.380 nan 0.000 0.448 108 Q N 1.730 121.515 119.800 -0.026 0.000 2.330 108 Q HA 0.093 4.433 4.340 -0.000 0.000 0.279 108 Q C 0.025 175.999 176.000 -0.043 0.000 1.024 108 Q CA -0.309 55.492 55.803 -0.004 0.000 0.900 108 Q CB 0.932 29.710 28.738 0.067 0.000 1.221 108 Q HN 0.070 nan 8.270 nan 0.000 0.396 109 V N 0.205 120.108 119.914 -0.019 0.000 2.901 109 V HA 0.236 4.356 4.120 -0.000 0.000 0.307 109 V C 0.332 176.404 176.094 -0.037 0.000 1.084 109 V CA 0.027 62.311 62.300 -0.027 0.000 1.184 109 V CB -0.422 31.396 31.823 -0.009 0.000 0.941 109 V HN 0.860 nan 8.190 nan 0.000 0.493 110 K N 1.794 122.165 120.400 -0.049 0.000 2.484 110 K HA 0.150 4.470 4.320 -0.000 0.000 0.280 110 K C 0.594 177.182 176.600 -0.019 0.000 1.013 110 K CA 0.603 56.857 56.287 -0.054 0.000 1.029 110 K CB -0.838 31.630 32.500 -0.053 0.000 0.902 110 K HN 1.166 nan 8.250 nan 0.000 0.481 111 D N -0.390 120.008 120.400 -0.002 0.000 2.870 111 D HA -0.127 4.513 4.640 -0.000 0.000 0.228 111 D C -0.358 175.964 176.300 0.037 0.000 1.147 111 D CA 1.008 55.022 54.000 0.023 0.000 0.757 111 D CB -1.935 38.866 40.800 0.002 0.000 1.091 111 D HN 0.417 nan 8.370 nan 0.000 0.429 112 V N 1.390 121.341 119.914 0.063 0.000 2.521 112 V HA 0.064 4.184 4.120 -0.000 0.000 0.286 112 V C 0.833 176.980 176.094 0.088 0.000 1.034 112 V CA -0.251 62.092 62.300 0.072 0.000 1.045 112 V CB 1.608 33.481 31.823 0.082 0.000 0.974 112 V HN 0.207 nan 8.190 nan 0.000 0.480 113 L N 6.107 127.376 121.223 0.076 0.000 2.257 113 L HA 0.453 4.793 4.340 -0.000 0.000 0.290 113 L C 0.055 177.053 176.870 0.213 0.000 1.044 113 L CA 0.172 55.054 54.840 0.069 0.000 0.810 113 L CB 1.436 43.457 42.059 -0.063 0.000 1.193 113 L HN 0.662 nan 8.230 nan 0.000 0.425 114 T N 7.232 121.896 114.554 0.183 0.000 2.744 114 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 114 T C -0.418 174.471 174.700 0.315 0.000 0.957 114 T CA -0.105 62.136 62.100 0.236 0.000 1.002 114 T CB 0.341 69.264 68.868 0.093 0.000 0.919 114 T HN 0.529 nan 8.240 nan 0.000 0.468 115 F N 1.745 121.733 119.950 0.063 0.000 2.741 115 F HA 0.802 5.329 4.527 -0.000 0.000 0.313 115 F C -2.296 173.618 175.800 0.190 0.000 1.153 115 F CA -1.767 56.245 58.000 0.021 0.000 0.931 115 F CB 1.165 40.154 39.000 -0.017 0.000 1.335 115 F HN 0.351 nan 8.300 nan 0.000 0.460 116 L N 2.693 123.918 121.223 0.002 0.000 2.333 116 L HA 0.591 4.931 4.340 -0.000 0.000 0.280 116 L C -0.844 175.994 176.870 -0.053 0.000 1.004 116 L CA -0.716 54.116 54.840 -0.014 0.000 0.820 116 L CB 1.790 43.919 42.059 0.117 0.000 1.247 116 L HN 0.835 nan 8.230 nan 0.000 0.416 117 R N 6.687 127.122 120.500 -0.108 0.000 2.265 117 R HA 0.691 5.031 4.340 -0.000 0.000 0.328 117 R C -1.175 175.094 176.300 -0.051 0.000 0.969 117 R CA -0.545 55.526 56.100 -0.048 0.000 0.832 117 R CB 0.686 30.959 30.300 -0.046 0.000 1.139 117 R HN 0.837 nan 8.270 nan 0.000 0.457 118 I N 0.017 120.522 120.570 -0.108 0.000 2.785 118 I HA 0.494 4.664 4.170 -0.000 0.000 0.302 118 I C -0.884 175.131 176.117 -0.171 0.000 1.069 118 I CA -1.078 60.199 61.300 -0.038 0.000 1.045 118 I CB 2.368 40.382 38.000 0.024 0.000 1.236 118 I HN 0.524 nan 8.210 nan 0.000 0.429 119 H N 5.052 124.209 119.070 0.146 0.000 2.459 119 H HA 0.442 4.998 4.556 -0.000 0.000 0.332 119 H C -0.972 174.398 175.328 0.070 0.000 1.094 119 H CA -0.652 55.445 56.048 0.082 0.000 1.224 119 H CB 2.966 32.752 29.762 0.039 0.000 1.449 119 H HN 0.517 nan 8.280 nan 0.000 0.484 120 L N 4.443 125.668 121.223 0.003 0.000 2.260 120 L HA 0.263 4.603 4.340 -0.000 0.000 0.289 120 L C -0.706 176.010 176.870 -0.256 0.000 1.057 120 L CA -0.580 54.070 54.840 -0.317 0.000 0.811 120 L CB 0.434 42.157 42.059 -0.560 0.000 1.184 120 L HN 0.272 nan 8.230 nan 0.000 0.429 121 V N 5.767 125.470 119.914 -0.351 0.000 2.815 121 V HA 0.478 4.598 4.120 -0.000 0.000 0.314 121 V C 0.013 175.892 176.094 -0.358 0.000 1.064 121 V CA -0.640 61.453 62.300 -0.345 0.000 0.952 121 V CB 2.029 33.476 31.823 -0.626 0.000 1.020 121 V HN 0.790 nan 8.190 nan 0.000 0.439 122 M N 2.123 121.612 119.600 -0.186 0.000 2.598 122 M HA 0.840 5.320 4.480 -0.000 0.000 0.317 122 M C -0.204 175.972 176.300 -0.206 0.000 1.179 122 M CA -0.173 54.965 55.300 -0.270 0.000 0.936 122 M CB 2.145 34.404 32.600 -0.567 0.000 1.713 122 M HN 0.888 nan 8.290 nan 0.000 0.460 123 G N 0.358 109.198 108.800 0.068 0.000 2.623 123 G HA2 0.440 4.400 3.960 -0.000 0.000 0.290 123 G HA3 0.440 4.400 3.960 -0.000 0.000 0.290 123 G C -0.546 174.579 174.900 0.375 0.000 1.437 123 G CA 0.139 45.441 45.100 0.336 0.000 0.798 123 G HN 0.722 nan 8.290 nan 0.000 0.488 124 D N -1.213 119.363 120.400 0.293 0.000 2.213 124 D HA 0.379 5.019 4.640 -0.000 0.000 0.205 124 D C 1.404 177.915 176.300 0.350 0.000 0.961 124 D CA 1.670 55.827 54.000 0.262 0.000 0.853 124 D CB 0.045 40.934 40.800 0.149 0.000 0.967 124 D HN 1.141 nan 8.370 nan 0.000 0.496 125 S N -1.150 114.687 115.700 0.230 0.000 2.542 125 S HA 0.651 5.121 4.470 -0.000 0.000 0.293 125 S C -0.563 173.907 174.600 -0.217 0.000 1.089 125 S CA -0.719 57.479 58.200 -0.003 0.000 0.961 125 S CB 1.883 65.067 63.200 -0.027 0.000 1.062 125 S HN 0.319 nan 8.310 nan 0.000 0.483 126 L N 2.075 122.979 121.223 -0.533 0.000 2.380 126 L HA 0.388 4.728 4.340 -0.000 0.000 0.273 126 L C -2.196 174.305 176.870 -0.615 0.000 1.138 126 L CA -1.941 52.487 54.840 -0.686 0.000 0.832 126 L CB 0.079 41.736 42.059 -0.670 0.000 1.124 126 L HN 0.472 nan 8.230 nan 0.000 0.454 127 P HA 0.015 nan 4.420 nan 0.000 0.264 127 P C -1.847 175.236 177.300 -0.361 0.000 1.193 127 P CA -0.836 61.911 63.100 -0.588 0.000 0.763 127 P CB 0.160 31.419 31.700 -0.735 0.000 0.810 128 P HA -0.143 nan 4.420 nan 0.000 0.221 128 P C 0.930 178.155 177.300 -0.124 0.000 1.150 128 P CA 1.495 64.498 63.100 -0.162 0.000 0.800 128 P CB -0.196 31.433 31.700 -0.117 0.000 0.787 129 T N -2.297 112.186 114.554 -0.118 0.000 3.088 129 T HA 0.148 4.498 4.350 -0.000 0.000 0.259 129 T C 1.258 175.913 174.700 -0.075 0.000 1.122 129 T CA -0.159 61.896 62.100 -0.076 0.000 1.095 129 T CB -0.719 68.118 68.868 -0.052 0.000 0.930 129 T HN 0.216 nan 8.240 nan 0.000 0.508 130 I N -1.688 118.817 120.570 -0.108 0.000 2.797 130 I HA 0.608 4.777 4.170 -0.000 0.000 0.307 130 I C -0.473 175.589 176.117 -0.091 0.000 1.033 130 I CA -1.996 59.246 61.300 -0.096 0.000 1.071 130 I CB 1.652 39.606 38.000 -0.075 0.000 1.255 130 I HN -0.174 nan 8.210 nan 0.000 0.445 131 I N 4.562 125.060 120.570 -0.121 0.000 2.648 131 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 131 I C -1.812 174.397 176.117 0.153 0.000 1.153 131 I CA -1.363 59.910 61.300 -0.045 0.000 1.426 131 I CB 0.452 38.336 38.000 -0.193 0.000 1.381 131 I HN 0.471 nan 8.210 nan 0.000 0.571 132 P HA 0.203 nan 4.420 nan 0.000 0.274 132 P C -0.651 176.849 177.300 0.333 0.000 1.237 132 P CA -0.196 63.019 63.100 0.191 0.000 0.793 132 P CB 0.988 32.718 31.700 0.051 0.000 0.977 133 I N 1.041 121.721 120.570 0.183 0.000 2.312 133 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 133 I C 0.815 176.907 176.117 -0.041 0.000 1.031 133 I CA -0.579 60.714 61.300 -0.011 0.000 1.293 133 I CB 0.866 38.902 38.000 0.061 0.000 1.403 133 I HN 0.332 nan 8.210 nan 0.000 0.484 134 A N 4.537 127.340 122.820 -0.028 0.000 2.309 134 A HA 0.626 4.946 4.320 -0.000 0.000 0.298 134 A C 0.764 178.396 177.584 0.079 0.000 1.165 134 A CA -0.415 51.637 52.037 0.024 0.000 0.821 134 A CB 0.601 19.625 19.000 0.040 0.000 1.102 134 A HN 0.873 nan 8.150 nan 0.000 0.500 135 S N 1.579 117.357 115.700 0.130 0.000 4.051 135 S HA 0.447 4.917 4.470 -0.000 0.000 0.215 135 S C 0.472 175.136 174.600 0.107 0.000 1.289 135 S CA 0.577 58.896 58.200 0.199 0.000 0.907 135 S CB -0.407 62.887 63.200 0.156 0.000 1.603 135 S HN 1.003 nan 8.310 nan 0.000 0.453 136 S N -0.017 115.739 115.700 0.093 0.000 2.632 136 S HA 0.780 5.250 4.470 -0.000 0.000 0.289 136 S C 0.842 175.482 174.600 0.066 0.000 1.115 136 S CA 0.246 58.482 58.200 0.061 0.000 0.889 136 S CB 1.389 64.612 63.200 0.038 0.000 1.116 136 S HN 0.708 nan 8.310 nan 0.000 0.486 137 K N -0.014 120.424 120.400 0.064 0.000 2.354 137 K HA 0.198 4.518 4.320 -0.000 0.000 0.194 137 K C 1.468 178.112 176.600 0.075 0.000 1.038 137 K CA 1.095 57.432 56.287 0.084 0.000 1.052 137 K CB -0.544 32.006 32.500 0.083 0.000 0.861 137 K HN 0.842 nan 8.250 nan 0.000 0.535 138 T N -3.318 111.259 114.554 0.038 0.000 3.003 138 T HA 0.052 4.402 4.350 -0.000 0.000 0.261 138 T C 1.795 176.492 174.700 -0.005 0.000 1.003 138 T CA 0.551 62.652 62.100 0.001 0.000 0.917 138 T CB 0.363 69.238 68.868 0.012 0.000 1.084 138 T HN 0.393 nan 8.240 nan 0.000 0.522 139 Q N 1.683 121.487 119.800 0.007 0.000 2.014 139 Q HA -0.169 4.171 4.340 -0.000 0.000 0.207 139 Q C 2.464 178.511 176.000 0.079 0.000 0.993 139 Q CA 2.256 58.081 55.803 0.036 0.000 0.850 139 Q CB -0.632 28.077 28.738 -0.048 0.000 0.916 139 Q HN 0.636 nan 8.270 nan 0.000 0.417 140 A N 0.725 123.513 122.820 -0.053 0.000 1.877 140 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 140 A C 1.939 179.504 177.584 -0.032 0.000 1.186 140 A CA 1.777 53.850 52.037 0.060 0.000 0.620 140 A CB -0.856 18.229 19.000 0.143 0.000 0.822 140 A HN 0.705 nan 8.150 nan 0.000 0.443 141 E N 0.036 119.922 120.200 -0.524 0.000 2.051 141 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 141 E C 1.957 178.510 176.600 -0.078 0.000 0.991 141 E CA 1.607 57.422 56.400 -0.975 0.000 0.799 141 E CB -0.147 28.848 29.700 -1.176 0.000 0.748 141 E HN 0.627 nan 8.360 nan 0.000 0.449 142 K N -0.247 120.183 120.400 0.050 0.000 2.057 142 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 142 K C 2.074 178.881 176.600 0.345 0.000 1.049 142 K CA 1.458 57.864 56.287 0.197 0.000 0.931 142 K CB -0.361 32.222 32.500 0.138 0.000 0.714 142 K HN 0.168 nan 8.250 nan 0.000 0.440 143 F N 0.369 120.461 119.950 0.238 0.000 2.102 143 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 143 F C 2.240 178.273 175.800 0.389 0.000 1.105 143 F CA 1.524 59.687 58.000 0.272 0.000 1.239 143 F CB -0.294 38.881 39.000 0.291 0.000 0.991 143 F HN 0.147 nan 8.300 nan 0.000 0.474 144 W N 0.125 121.759 121.300 0.557 0.000 2.335 144 W HA -0.279 4.381 4.660 -0.000 0.000 0.311 144 W C 2.201 178.999 176.519 0.465 0.000 1.213 144 W CA 2.213 59.897 57.345 0.565 0.000 1.274 144 W CB -0.944 28.895 29.460 0.631 0.000 1.148 144 W HN 0.192 nan 8.180 nan 0.000 0.498 145 F N 0.086 120.254 119.950 0.363 0.000 2.146 145 F HA -0.227 4.300 4.527 0.000 0.000 0.298 145 F C 2.856 178.707 175.800 0.085 0.000 1.096 145 F CA 2.465 60.544 58.000 0.133 0.000 1.275 145 F CB -0.981 38.167 39.000 0.246 0.000 1.008 145 F HN 0.014 nan 8.300 nan 0.000 0.480 146 H N 0.166 119.345 119.070 0.181 0.000 2.423 146 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 146 H C 2.050 177.298 175.328 -0.132 0.000 1.075 146 H CA 1.854 57.917 56.048 0.025 0.000 1.342 146 H CB -0.161 29.604 29.762 0.004 0.000 1.395 146 H HN 0.441 nan 8.280 nan 0.000 0.530 147 Q N -0.728 119.045 119.800 -0.046 0.000 2.172 147 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 147 Q C 1.963 177.845 176.000 -0.198 0.000 0.964 147 Q CA 0.943 56.688 55.803 -0.097 0.000 0.855 147 Q CB -0.064 28.631 28.738 -0.073 0.000 0.918 147 Q HN 0.492 nan 8.270 nan 0.000 0.444 148 W N 0.873 121.924 121.300 -0.415 0.000 2.425 148 W HA -0.109 4.551 4.660 -0.000 0.000 0.277 148 W C 2.268 178.536 176.519 -0.418 0.000 1.231 148 W CA 0.931 58.001 57.345 -0.458 0.000 1.248 148 W CB 0.250 29.327 29.460 -0.638 0.000 1.117 148 W HN 0.077 nan 8.180 nan 0.000 0.568 149 K N -0.119 120.125 120.400 -0.259 0.000 2.057 149 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 149 K C 2.087 178.573 176.600 -0.190 0.000 1.050 149 K CA 1.313 57.433 56.287 -0.278 0.000 0.935 149 K CB -0.088 32.175 32.500 -0.396 0.000 0.715 149 K HN -0.008 nan 8.250 nan 0.000 0.439 150 Q N 0.245 119.905 119.800 -0.234 0.000 2.119 150 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 150 Q C 2.226 178.162 176.000 -0.105 0.000 0.972 150 Q CA 1.028 56.752 55.803 -0.132 0.000 0.847 150 Q CB -0.303 28.388 28.738 -0.078 0.000 0.903 150 Q HN 0.179 nan 8.270 nan 0.000 0.433 151 V N 0.494 120.252 119.914 -0.260 0.000 2.343 151 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 151 V C 2.507 178.503 176.094 -0.163 0.000 1.051 151 V CA 1.676 63.727 62.300 -0.415 0.000 1.036 151 V CB -0.642 30.782 31.823 -0.665 0.000 0.654 151 V HN 0.480 nan 8.190 nan 0.000 0.451 152 C N -0.545 118.731 119.300 -0.040 0.000 2.425 152 C HA -0.202 4.258 4.460 -0.000 0.000 0.277 152 C C 2.557 177.549 174.990 0.004 0.000 1.280 152 C CA 1.198 60.223 59.018 0.013 0.000 1.744 152 C CB -1.164 26.584 27.740 0.014 0.000 1.989 152 C HN 0.638 nan 8.230 nan 0.000 0.491 153 F N 1.392 121.273 119.950 -0.116 0.000 2.102 153 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 153 F C 1.981 177.722 175.800 -0.098 0.000 1.105 153 F CA 1.963 59.903 58.000 -0.099 0.000 1.239 153 F CB -0.428 38.507 39.000 -0.109 0.000 0.991 153 F HN 0.186 nan 8.300 nan 0.000 0.474 154 I N -0.182 120.385 120.570 -0.006 0.000 2.226 154 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 154 I C 2.317 178.354 176.117 -0.134 0.000 1.100 154 I CA 1.299 62.540 61.300 -0.099 0.000 1.374 154 I CB -0.537 37.393 38.000 -0.116 0.000 1.057 154 I HN 0.195 nan 8.210 nan 0.000 0.413 155 L N 0.282 121.419 121.223 -0.144 0.000 2.095 155 L HA -0.108 4.232 4.340 -0.000 0.000 0.204 155 L C 1.970 178.780 176.870 -0.100 0.000 1.080 155 L CA 1.180 55.948 54.840 -0.119 0.000 0.759 155 L CB -0.394 41.619 42.059 -0.078 0.000 0.914 155 L HN 0.335 nan 8.230 nan 0.000 0.439 156 N N -1.122 117.504 118.700 -0.123 0.000 2.368 156 N HA 0.084 4.824 4.740 -0.000 0.000 0.178 156 N C 1.395 176.784 175.510 -0.201 0.000 1.076 156 N CA 1.092 54.067 53.050 -0.125 0.000 0.889 156 N CB 1.202 39.639 38.487 -0.084 0.000 1.040 156 N HN 0.344 nan 8.380 nan 0.000 0.463 157 G N 0.472 109.048 108.800 -0.373 0.000 2.218 157 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 157 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 157 G C 0.079 174.572 174.900 -0.677 0.000 0.994 157 G CA 0.398 45.158 45.100 -0.566 0.000 0.637 157 G HN 0.730 nan 8.290 nan 0.000 0.505 158 S N -1.221 114.287 115.700 -0.319 0.000 2.643 158 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 158 S C 0.595 175.256 174.600 0.100 0.000 1.166 158 S CA 0.830 59.045 58.200 0.024 0.000 0.815 158 S CB 1.161 64.377 63.200 0.026 0.000 1.139 158 S HN 1.553 nan 8.310 nan 0.000 0.472 159 S N -0.085 115.705 115.700 0.149 0.000 2.582 159 S HA 0.258 4.728 4.470 -0.000 0.000 0.234 159 S C 1.312 175.928 174.600 0.027 0.000 0.961 159 S CA -0.413 57.827 58.200 0.066 0.000 0.953 159 S CB -0.001 63.224 63.200 0.042 0.000 0.800 159 S HN 0.590 nan 8.310 nan 0.000 0.471 160 K N 2.421 122.835 120.400 0.024 0.000 2.032 160 K HA -0.040 4.279 4.320 -0.000 0.000 0.209 160 K C 2.178 178.774 176.600 -0.007 0.000 1.048 160 K CA 1.693 57.986 56.287 0.010 0.000 0.927 160 K CB -1.002 31.499 32.500 0.002 0.000 0.712 160 K HN 0.499 nan 8.250 nan 0.000 0.441 161 A N 1.455 124.261 122.820 -0.025 0.000 1.892 161 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 161 A C 2.333 179.878 177.584 -0.065 0.000 1.188 161 A CA 1.847 53.855 52.037 -0.049 0.000 0.631 161 A CB -0.623 18.342 19.000 -0.059 0.000 0.822 161 A HN 0.459 nan 8.150 nan 0.000 0.447 162 I N -1.317 119.211 120.570 -0.070 0.000 2.406 162 I HA -0.150 4.020 4.170 -0.000 0.000 0.249 162 I C 1.820 177.958 176.117 0.036 0.000 1.122 162 I CA 0.971 62.217 61.300 -0.090 0.000 1.431 162 I CB -0.033 37.846 38.000 -0.203 0.000 1.087 162 I HN 0.215 nan 8.210 nan 0.000 0.424 163 M N -0.168 119.464 119.600 0.053 0.000 2.557 163 M HA -0.037 4.443 4.480 -0.000 0.000 0.259 163 M C 1.994 178.337 176.300 0.072 0.000 1.086 163 M CA 0.940 56.304 55.300 0.108 0.000 1.096 163 M CB -0.939 31.710 32.600 0.082 0.000 1.424 163 M HN 0.111 nan 8.290 nan 0.000 0.488 164 S N 0.124 115.843 115.700 0.033 0.000 2.548 164 S HA 0.242 4.712 4.470 -0.000 0.000 0.215 164 S C 0.901 175.506 174.600 0.008 0.000 0.976 164 S CA -0.165 58.043 58.200 0.013 0.000 0.908 164 S CB 0.099 63.294 63.200 -0.008 0.000 0.781 164 S HN 0.348 nan 8.310 nan 0.000 0.519 165 L N 2.513 123.747 121.223 0.019 0.000 2.467 165 L HA 0.174 4.514 4.340 -0.000 0.000 0.270 165 L C 0.967 177.859 176.870 0.036 0.000 1.205 165 L CA -0.528 54.318 54.840 0.010 0.000 0.828 165 L CB 0.280 42.355 42.059 0.027 0.000 1.101 165 L HN 0.201 nan 8.230 nan 0.000 0.479 166 S N 0.669 116.382 115.700 0.022 0.000 2.603 166 S HA 0.149 4.619 4.470 -0.000 0.000 0.268 166 S C 1.090 175.716 174.600 0.043 0.000 1.317 166 S CA -0.967 57.249 58.200 0.027 0.000 1.012 166 S CB 1.504 64.713 63.200 0.016 0.000 0.926 166 S HN 0.343 nan 8.310 nan 0.000 0.539 167 V N 2.036 121.969 119.914 0.033 0.000 2.453 167 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 167 V C 2.725 178.849 176.094 0.050 0.000 1.068 167 V CA 2.182 64.499 62.300 0.028 0.000 1.070 167 V CB -1.176 30.657 31.823 0.016 0.000 0.664 167 V HN 0.936 nan 8.190 nan 0.000 0.461 168 N N -0.064 118.666 118.700 0.050 0.000 2.216 168 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 168 N C 1.886 177.448 175.510 0.087 0.000 1.017 168 N CA 1.334 54.422 53.050 0.063 0.000 0.861 168 N CB 0.066 38.580 38.487 0.045 0.000 0.986 168 N HN 0.611 nan 8.380 nan 0.000 0.428 169 E N 0.464 120.707 120.200 0.071 0.000 2.110 169 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 169 E C 1.929 178.631 176.600 0.169 0.000 0.988 169 E CA 0.912 57.355 56.400 0.072 0.000 0.804 169 E CB -0.036 29.668 29.700 0.006 0.000 0.745 169 E HN 0.359 nan 8.360 nan 0.000 0.458 170 A N 1.541 124.481 122.820 0.200 0.000 1.877 170 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 170 A C 2.062 179.882 177.584 0.392 0.000 1.186 170 A CA 1.228 53.470 52.037 0.341 0.000 0.620 170 A CB -0.342 18.746 19.000 0.147 0.000 0.822 170 A HN 0.076 nan 8.150 nan 0.000 0.443 171 R N -0.612 120.041 120.500 0.254 0.000 2.092 171 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 171 R C 2.302 178.794 176.300 0.320 0.000 1.119 171 R CA 1.546 57.811 56.100 0.276 0.000 0.970 171 R CB -0.246 30.159 30.300 0.174 0.000 0.864 171 R HN 0.587 nan 8.270 nan 0.000 0.440 172 K N 0.165 120.727 120.400 0.270 0.000 2.103 172 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 172 K C 1.844 178.661 176.600 0.361 0.000 1.052 172 K CA 0.888 57.320 56.287 0.241 0.000 0.945 172 K CB -0.118 32.476 32.500 0.157 0.000 0.722 172 K HN -0.027 nan 8.250 nan 0.000 0.443 173 F N 1.188 121.289 119.950 0.252 0.000 2.069 173 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 173 F C 2.019 178.110 175.800 0.485 0.000 1.113 173 F CA 1.231 59.432 58.000 0.335 0.000 1.214 173 F CB -0.826 38.393 39.000 0.365 0.000 0.978 173 F HN 0.259 nan 8.300 nan 0.000 0.474 174 W N 1.191 122.704 121.300 0.356 0.000 2.388 174 W HA -0.070 4.590 4.660 -0.000 0.000 0.294 174 W C 2.149 178.673 176.519 0.008 0.000 1.212 174 W CA 1.364 58.677 57.345 -0.053 0.000 1.271 174 W CB -0.869 28.663 29.460 0.119 0.000 1.126 174 W HN 0.147 nan 8.180 nan 0.000 0.535 175 G N 0.846 109.687 108.800 0.068 0.000 2.450 175 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.220 175 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.220 175 G C 1.640 176.495 174.900 -0.074 0.000 1.130 175 G CA 1.732 46.800 45.100 -0.055 0.000 0.760 175 G HN 0.386 nan 8.290 nan 0.000 0.557 176 S N 0.044 115.793 115.700 0.081 0.000 2.423 176 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 176 S C 2.230 176.968 174.600 0.230 0.000 1.014 176 S CA 1.300 59.625 58.200 0.208 0.000 0.965 176 S CB -0.226 63.186 63.200 0.353 0.000 0.785 176 S HN 0.108 nan 8.310 nan 0.000 0.495 177 V N 1.989 121.860 119.914 -0.071 0.000 2.379 177 V HA -0.067 4.053 4.120 -0.000 0.000 0.245 177 V C 2.533 178.318 176.094 -0.515 0.000 1.044 177 V CA 1.305 63.383 62.300 -0.370 0.000 1.036 177 V CB -0.598 30.696 31.823 -0.883 0.000 0.664 177 V HN 0.468 nan 8.190 nan 0.000 0.453 178 I N 1.240 121.463 120.570 -0.577 0.000 2.286 178 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 178 I C 2.583 178.553 176.117 -0.245 0.000 1.104 178 I CA 2.343 63.375 61.300 -0.448 0.000 1.397 178 I CB -1.602 36.147 38.000 -0.418 0.000 1.072 178 I HN 0.537 nan 8.210 nan 0.000 0.417 179 T N -1.954 112.522 114.554 -0.130 0.000 3.100 179 T HA 0.055 4.405 4.350 -0.000 0.000 0.253 179 T C 0.812 175.538 174.700 0.043 0.000 1.118 179 T CA -0.246 61.832 62.100 -0.037 0.000 1.058 179 T CB 0.134 69.008 68.868 0.010 0.000 0.953 179 T HN 0.163 nan 8.240 nan 0.000 0.515 180 R N 1.044 121.599 120.500 0.092 0.000 3.423 180 R HA -0.111 4.229 4.340 -0.000 0.000 0.271 180 R C -0.621 176.039 176.300 0.599 0.000 1.093 180 R CA 0.389 56.671 56.100 0.304 0.000 0.730 180 R CB -3.173 27.154 30.300 0.045 0.000 1.190 180 R HN 0.576 nan 8.270 nan 0.000 0.437 181 N N 0.907 119.881 118.700 0.458 0.000 2.482 181 N HA 0.034 4.774 4.740 -0.000 0.000 0.242 181 N C 0.858 176.407 175.510 0.066 0.000 1.100 181 N CA -0.133 53.068 53.050 0.251 0.000 0.946 181 N CB 0.096 38.672 38.487 0.149 0.000 1.227 181 N HN 0.143 nan 8.380 nan 0.000 0.508 182 F N 3.774 123.552 119.950 -0.287 0.000 2.134 182 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 182 F C 1.755 177.328 175.800 -0.377 0.000 1.097 182 F CA 1.561 59.069 58.000 -0.820 0.000 1.264 182 F CB 0.200 38.809 39.000 -0.652 0.000 1.001 182 F HN 0.477 nan 8.300 nan 0.000 0.479 183 Q N 0.578 120.244 119.800 -0.224 0.000 2.030 183 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 183 Q C 1.975 177.843 176.000 -0.220 0.000 0.986 183 Q CA 2.103 57.767 55.803 -0.231 0.000 0.843 183 Q CB -0.862 27.835 28.738 -0.068 0.000 0.904 183 Q HN 0.352 nan 8.270 nan 0.000 0.420 184 D N -0.542 119.795 120.400 -0.105 0.000 2.117 184 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 184 D C 1.555 177.830 176.300 -0.042 0.000 0.987 184 D CA 0.716 54.689 54.000 -0.045 0.000 0.829 184 D CB -0.342 40.489 40.800 0.053 0.000 0.961 184 D HN 0.172 nan 8.370 nan 0.000 0.460 185 F N 1.158 121.009 119.950 -0.165 0.000 2.134 185 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 185 F C 2.063 177.773 175.800 -0.150 0.000 1.097 185 F CA 1.026 59.002 58.000 -0.040 0.000 1.264 185 F CB 0.008 38.833 39.000 -0.293 0.000 1.001 185 F HN -0.136 nan 8.300 nan 0.000 0.479 186 I N 0.537 120.934 120.570 -0.288 0.000 2.252 186 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 186 I C 2.397 178.328 176.117 -0.310 0.000 1.102 186 I CA 1.546 62.640 61.300 -0.343 0.000 1.385 186 I CB -1.408 36.230 38.000 -0.603 0.000 1.064 186 I HN 0.339 nan 8.210 nan 0.000 0.414 187 E N 1.205 121.230 120.200 -0.293 0.000 2.023 187 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 187 E C 2.272 178.671 176.600 -0.335 0.000 1.003 187 E CA 1.533 57.782 56.400 -0.251 0.000 0.809 187 E CB 0.154 29.738 29.700 -0.192 0.000 0.755 187 E HN 0.226 nan 8.360 nan 0.000 0.449 188 I N 1.604 121.899 120.570 -0.459 0.000 2.202 188 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 188 I C 2.808 178.341 176.117 -0.974 0.000 1.091 188 I CA 1.580 62.433 61.300 -0.745 0.000 1.368 188 I CB -1.806 35.566 38.000 -1.046 0.000 1.058 188 I HN 0.212 nan 8.210 nan 0.000 0.410 189 S N 0.798 115.889 115.700 -1.016 0.000 2.419 189 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 189 S C 1.700 176.068 174.600 -0.386 0.000 1.016 189 S CA 1.537 59.255 58.200 -0.804 0.000 0.974 189 S CB -1.068 61.793 63.200 -0.566 0.000 0.786 189 S HN 0.525 nan 8.310 nan 0.000 0.492 190 N N 2.108 120.629 118.700 -0.297 0.000 2.142 190 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 190 N C 1.763 177.184 175.510 -0.148 0.000 1.023 190 N CA 1.348 54.306 53.050 -0.153 0.000 0.852 190 N CB -0.153 38.256 38.487 -0.130 0.000 0.998 190 N HN 0.681 nan 8.380 nan 0.000 0.424 191 K N 0.620 120.890 120.400 -0.217 0.000 2.432 191 K HA 0.019 4.339 4.320 -0.000 0.000 0.196 191 K C 1.469 177.966 176.600 -0.172 0.000 1.038 191 K CA 0.714 56.897 56.287 -0.174 0.000 0.986 191 K CB 0.069 32.459 32.500 -0.183 0.000 0.782 191 K HN 0.255 nan 8.250 nan 0.000 0.485 192 I N 1.459 121.891 120.570 -0.231 0.000 2.400 192 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 192 I C 0.854 176.947 176.117 -0.040 0.000 1.109 192 I CA 0.207 61.399 61.300 -0.180 0.000 1.425 192 I CB 0.084 37.905 38.000 -0.298 0.000 1.094 192 I HN 0.067 nan 8.210 nan 0.000 0.425 197 P HA 0.120 nan 4.420 nan 0.000 0.264 197 P C 0.360 177.603 177.300 -0.096 0.000 1.179 197 P CA -0.399 62.678 63.100 -0.039 0.000 0.763 197 P CB 0.912 32.600 31.700 -0.019 0.000 0.806 198 R N 1.250 121.691 120.500 -0.098 0.000 2.100 198 R HA 0.072 4.412 4.340 -0.000 0.000 0.220 198 R C 0.276 176.377 176.300 -0.331 0.000 1.091 198 R CA 1.196 57.207 56.100 -0.147 0.000 0.986 198 R CB -0.429 29.856 30.300 -0.026 0.000 0.888 198 R HN 0.664 nan 8.270 nan 0.000 0.444 199 H N -1.911 117.081 119.070 -0.129 0.000 2.980 199 H HA 0.384 4.940 4.556 -0.000 0.000 0.367 199 H C -1.073 174.139 175.328 -0.194 0.000 1.206 199 H CA -0.800 55.173 56.048 -0.125 0.000 1.126 199 H CB 1.550 31.248 29.762 -0.106 0.000 1.838 199 H HN -0.202 nan 8.280 nan 0.000 0.552 200 I N 3.078 123.608 120.570 -0.067 0.000 2.331 200 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 200 I C -2.175 173.803 176.117 -0.231 0.000 0.998 200 I CA -3.205 57.942 61.300 -0.255 0.000 1.267 200 I CB 1.145 39.057 38.000 -0.145 0.000 1.386 200 I HN 0.413 nan 8.210 nan 0.000 0.476 201 P HA 0.235 nan 4.420 nan 0.000 0.260 201 P C -0.981 176.341 177.300 0.038 0.000 1.651 201 P CA -0.227 62.714 63.100 -0.265 0.000 1.139 201 P CB 0.227 31.533 31.700 -0.655 0.000 1.756 202 L N 4.437 125.720 121.223 0.101 0.000 2.329 202 L HA 0.574 4.914 4.340 -0.000 0.000 0.279 202 L C -1.053 175.841 176.870 0.041 0.000 1.014 202 L CA -0.525 54.368 54.840 0.090 0.000 0.814 202 L CB 1.137 43.227 42.059 0.052 0.000 1.257 202 L HN 0.139 nan 8.230 nan 0.000 0.424 203 I N 6.311 126.839 120.570 -0.069 0.000 2.447 203 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 203 I C -0.792 175.315 176.117 -0.017 0.000 1.023 203 I CA -0.426 60.796 61.300 -0.129 0.000 1.083 203 I CB 1.720 39.483 38.000 -0.395 0.000 1.245 203 I HN 0.508 nan 8.210 nan 0.000 0.434 204 I N 6.638 127.206 120.570 -0.003 0.000 2.404 204 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 204 I C -0.416 175.686 176.117 -0.025 0.000 0.992 204 I CA -0.494 60.810 61.300 0.005 0.000 1.149 204 I CB 1.769 39.766 38.000 -0.006 0.000 1.315 204 I HN 0.615 nan 8.210 nan 0.000 0.446 205 Q N 3.601 123.394 119.800 -0.010 0.000 2.456 205 Q HA 0.663 5.003 4.340 -0.000 0.000 0.284 205 Q C -0.866 175.103 176.000 -0.053 0.000 1.061 205 Q CA -0.988 54.761 55.803 -0.088 0.000 0.799 205 Q CB 2.185 30.958 28.738 0.058 0.000 1.445 205 Q HN 0.662 nan 8.270 nan 0.000 0.411 206 T N -1.770 112.718 114.554 -0.110 0.000 2.892 206 T HA 0.478 4.828 4.350 -0.000 0.000 0.280 206 T C 0.359 175.139 174.700 0.133 0.000 1.004 206 T CA -0.513 61.582 62.100 -0.009 0.000 0.950 206 T CB 1.283 70.126 68.868 -0.042 0.000 1.309 206 T HN 0.592 nan 8.240 nan 0.000 0.592 207 S N -1.175 114.587 115.700 0.103 0.000 2.585 207 S HA 0.226 4.695 4.470 -0.000 0.000 0.273 207 S C 0.862 175.562 174.600 0.167 0.000 1.339 207 S CA -0.613 57.644 58.200 0.096 0.000 1.028 207 S CB 0.194 63.418 63.200 0.039 0.000 0.906 207 S HN 0.657 nan 8.310 nan 0.000 0.528 208 R N 0.895 121.408 120.500 0.021 0.000 2.393 208 R HA 0.114 4.454 4.340 -0.000 0.000 0.244 208 R C 1.287 177.560 176.300 -0.045 0.000 0.920 208 R CA 0.765 56.813 56.100 -0.086 0.000 1.076 208 R CB 0.139 30.229 30.300 -0.350 0.000 1.119 208 R HN 0.880 nan 8.270 nan 0.000 0.524 209 T N -3.599 110.949 114.554 -0.009 0.000 3.058 209 T HA 0.062 4.412 4.350 -0.000 0.000 0.247 209 T C 0.924 175.642 174.700 0.031 0.000 0.987 209 T CA -0.097 62.014 62.100 0.019 0.000 1.062 209 T CB 0.267 69.145 68.868 0.016 0.000 1.048 209 T HN 0.049 nan 8.240 nan 0.000 0.468 210 S N 0.710 116.428 115.700 0.031 0.000 2.525 210 S HA 0.682 5.152 4.470 -0.000 0.000 0.290 210 S C 0.989 175.613 174.600 0.040 0.000 1.152 210 S CA -0.067 58.152 58.200 0.032 0.000 1.072 210 S CB 0.818 64.035 63.200 0.028 0.000 1.027 210 S HN 1.440 nan 8.310 nan 0.000 0.500 211 G N 1.194 110.015 108.800 0.034 0.000 2.575 211 G HA2 0.226 4.186 3.960 -0.000 0.000 0.267 211 G HA3 0.226 4.186 3.960 -0.000 0.000 0.267 211 G C 0.101 175.030 174.900 0.047 0.000 1.264 211 G CA 0.215 45.336 45.100 0.034 0.000 0.935 211 G HN 1.923 nan 8.290 nan 0.000 0.568 212 T N -1.605 112.979 114.554 0.050 0.000 2.841 212 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 212 T C -0.181 174.581 174.700 0.104 0.000 1.000 212 T CA 0.032 62.176 62.100 0.074 0.000 0.977 212 T CB 1.090 69.986 68.868 0.047 0.000 0.979 212 T HN 1.523 nan 8.240 nan 0.000 0.446 213 F N 2.878 122.811 119.950 -0.027 0.000 2.608 213 F HA 0.477 5.004 4.527 0.000 0.000 0.380 213 F C 0.690 176.470 175.800 -0.033 0.000 1.083 213 F CA 0.238 58.215 58.000 -0.040 0.000 1.266 213 F CB 0.185 39.151 39.000 -0.056 0.000 1.076 213 F HN 0.857 nan 8.300 nan 0.000 0.574 214 R N 6.305 126.386 120.500 -0.698 0.000 2.750 214 R HA 0.858 5.198 4.340 -0.000 0.000 0.281 214 R C -1.868 173.893 176.300 -0.898 0.000 0.972 214 R CA -0.555 55.196 56.100 -0.581 0.000 0.912 214 R CB 1.380 31.514 30.300 -0.278 0.000 1.187 214 R HN 0.925 nan 8.270 nan 0.000 0.464 215 I N 0.675 120.899 120.570 -0.577 0.000 2.644 215 I HA 0.637 4.807 4.170 -0.000 0.000 0.291 215 I C -0.819 175.189 176.117 -0.181 0.000 1.180 215 I CA -0.356 60.697 61.300 -0.412 0.000 1.040 215 I CB 2.357 40.143 38.000 -0.357 0.000 1.255 215 I HN 0.772 nan 8.210 nan 0.000 0.422 216 S N 5.423 121.053 115.700 -0.118 0.000 2.599 216 S HA 0.514 4.984 4.470 -0.000 0.000 0.287 216 S C -1.230 173.342 174.600 -0.047 0.000 1.105 216 S CA -0.427 57.732 58.200 -0.069 0.000 0.899 216 S CB 1.935 65.100 63.200 -0.058 0.000 1.100 216 S HN 0.730 nan 8.310 nan 0.000 0.482 217 Q N 2.690 122.470 119.800 -0.033 0.000 3.244 217 Q HA 0.390 4.730 4.340 -0.000 0.000 0.249 217 Q C -2.634 173.369 176.000 0.005 0.000 0.951 217 Q CA -1.658 54.135 55.803 -0.017 0.000 0.740 217 Q CB 0.725 29.446 28.738 -0.029 0.000 1.334 217 Q HN 0.449 nan 8.270 nan 0.000 0.448 218 P HA 0.078 nan 4.420 nan 0.000 0.271 218 P C -0.730 176.592 177.300 0.036 0.000 1.218 218 P CA -0.037 63.076 63.100 0.021 0.000 0.780 218 P CB 0.850 32.564 31.700 0.024 0.000 0.901 219 T N -0.095 114.484 114.554 0.042 0.000 2.780 219 T HA 0.557 4.907 4.350 -0.000 0.000 0.294 219 T C -0.081 174.691 174.700 0.119 0.000 0.949 219 T CA -0.445 61.700 62.100 0.075 0.000 1.074 219 T CB -0.194 68.703 68.868 0.048 0.000 0.910 219 T HN 0.061 nan 8.240 nan 0.000 0.501 220 I N 3.011 123.677 120.570 0.160 0.000 2.466 220 I HA 0.321 4.491 4.170 -0.000 0.000 0.279 220 I C 0.381 176.515 176.117 0.028 0.000 1.033 220 I CA -0.279 61.074 61.300 0.088 0.000 1.123 220 I CB 1.731 39.758 38.000 0.045 0.000 1.237 220 I HN 0.754 nan 8.210 nan 0.000 0.460 221 S N 5.715 121.364 115.700 -0.084 0.000 2.548 221 S HA 0.383 4.853 4.470 -0.000 0.000 0.277 221 S C 0.901 175.355 174.600 -0.243 0.000 1.315 221 S CA -0.287 57.668 58.200 -0.409 0.000 1.050 221 S CB 0.444 63.452 63.200 -0.320 0.000 0.918 221 S HN 0.493 nan 8.310 nan 0.000 0.497 222 M N 3.226 122.657 119.600 -0.280 0.000 2.346 222 M HA 0.110 4.590 4.480 -0.000 0.000 0.280 222 M C 0.580 176.792 176.300 -0.148 0.000 1.075 222 M CA 0.031 55.236 55.300 -0.157 0.000 0.989 222 M CB -0.719 31.808 32.600 -0.121 0.000 1.447 222 M HN 0.733 nan 8.290 nan 0.000 0.511 223 T N -1.100 113.352 114.554 -0.171 0.000 2.834 223 T HA 0.453 4.803 4.350 -0.000 0.000 0.298 223 T C 1.312 175.957 174.700 -0.090 0.000 0.966 223 T CA 0.390 62.414 62.100 -0.127 0.000 1.141 223 T CB 0.816 69.609 68.868 -0.125 0.000 0.905 223 T HN 0.655 nan 8.240 nan 0.000 0.535 224 G N 1.866 110.620 108.800 -0.077 0.000 2.233 224 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.270 224 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.270 224 G C 0.160 175.030 174.900 -0.049 0.000 1.011 224 G CA 0.440 45.506 45.100 -0.058 0.000 0.762 224 G HN 1.966 nan 8.290 nan 0.000 0.511 225 V N -4.313 115.567 119.914 -0.056 0.000 3.159 225 V HA 0.827 4.947 4.120 -0.000 0.000 0.308 225 V C -0.212 175.862 176.094 -0.034 0.000 1.190 225 V CA -0.860 61.417 62.300 -0.038 0.000 1.037 225 V CB 2.283 34.086 31.823 -0.034 0.000 1.060 225 V HN 0.310 nan 8.190 nan 0.000 0.437 226 N N 1.197 119.893 118.700 -0.007 0.000 2.697 226 N HA 0.460 5.200 4.740 -0.000 0.000 0.253 226 N C -2.858 172.680 175.510 0.047 0.000 1.604 226 N CA -0.986 52.075 53.050 0.017 0.000 0.772 226 N CB 1.362 39.857 38.487 0.014 0.000 1.267 226 N HN 0.645 nan 8.380 nan 0.000 0.510 227 P HA 0.003 nan 4.420 nan 0.000 0.267 227 P C -0.394 176.958 177.300 0.087 0.000 1.201 227 P CA 0.289 63.426 63.100 0.061 0.000 0.775 227 P CB 1.014 32.745 31.700 0.053 0.000 0.854 228 T N 1.233 115.845 114.554 0.097 0.000 2.932 228 T HA 0.232 4.582 4.350 -0.000 0.000 0.289 228 T C 1.085 175.870 174.700 0.141 0.000 1.039 228 T CA -0.591 61.581 62.100 0.120 0.000 1.024 228 T CB 0.507 69.457 68.868 0.135 0.000 1.090 228 T HN 0.084 nan 8.240 nan 0.000 0.496 229 L N 3.366 124.682 121.223 0.156 0.000 2.043 229 L HA 0.010 4.350 4.340 -0.000 0.000 0.212 229 L C 2.881 179.987 176.870 0.392 0.000 1.075 229 L CA 2.703 57.670 54.840 0.212 0.000 0.752 229 L CB -0.937 41.182 42.059 0.101 0.000 0.891 229 L HN 0.860 nan 8.230 nan 0.000 0.432 230 K N -1.281 119.348 120.400 0.381 0.000 2.097 230 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 230 K C 1.783 178.451 176.600 0.112 0.000 1.050 230 K CA 1.694 58.123 56.287 0.237 0.000 0.938 230 K CB -1.121 31.467 32.500 0.148 0.000 0.718 230 K HN 0.426 nan 8.250 nan 0.000 0.442 231 D N 0.046 120.514 120.400 0.113 0.000 2.354 231 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 231 D C 1.257 177.597 176.300 0.065 0.000 0.970 231 D CA 1.459 55.501 54.000 0.070 0.000 0.905 231 D CB 0.023 40.863 40.800 0.067 0.000 0.903 231 D HN 0.797 nan 8.370 nan 0.000 0.508 232 I N -4.926 115.703 120.570 0.099 0.000 3.658 232 I HA 0.345 4.515 4.170 -0.000 0.000 0.328 232 I C 1.383 177.570 176.117 0.115 0.000 1.567 232 I CA -0.174 61.180 61.300 0.089 0.000 1.078 232 I CB 0.121 38.174 38.000 0.088 0.000 1.267 232 I HN -0.282 nan 8.210 nan 0.000 0.495 233 E N 1.763 122.025 120.200 0.104 0.000 2.209 233 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 233 E C 1.996 178.624 176.600 0.047 0.000 0.993 233 E CA 1.537 57.989 56.400 0.085 0.000 0.819 233 E CB -1.083 28.529 29.700 -0.146 0.000 0.745 233 E HN 0.765 nan 8.360 nan 0.000 0.477 234 G N 0.705 109.518 108.800 0.023 0.000 2.408 234 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 234 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 234 G C 1.389 176.306 174.900 0.028 0.000 1.150 234 G CA 1.033 46.141 45.100 0.013 0.000 0.776 234 G HN 0.535 nan 8.290 nan 0.000 0.542 235 D N 0.088 120.514 120.400 0.044 0.000 2.264 235 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 235 D C 2.353 178.682 176.300 0.048 0.000 0.966 235 D CA 0.357 54.381 54.000 0.041 0.000 0.864 235 D CB 0.091 40.918 40.800 0.046 0.000 0.933 235 D HN 0.394 nan 8.370 nan 0.000 0.499 236 I N 0.068 120.687 120.570 0.081 0.000 2.339 236 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 236 I C 2.788 178.949 176.117 0.074 0.000 1.096 236 I CA 0.386 61.744 61.300 0.097 0.000 1.408 236 I CB -0.601 37.518 38.000 0.198 0.000 1.092 236 I HN 0.071 nan 8.210 nan 0.000 0.423 237 L N -0.340 120.926 121.223 0.071 0.000 2.265 237 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 237 L C 1.909 178.788 176.870 0.015 0.000 1.117 237 L CA 2.211 57.075 54.840 0.041 0.000 0.782 237 L CB -1.472 40.597 42.059 0.017 0.000 0.914 237 L HN 0.222 nan 8.230 nan 0.000 0.441 238 D N -0.475 119.931 120.400 0.010 0.000 2.351 238 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 238 D C 1.980 178.270 176.300 -0.018 0.000 0.968 238 D CA 1.524 55.521 54.000 -0.005 0.000 0.899 238 D CB 0.308 41.105 40.800 -0.005 0.000 0.907 238 D HN 0.514 nan 8.370 nan 0.000 0.514 239 V N 0.184 120.087 119.914 -0.018 0.000 3.590 239 V HA 0.075 4.195 4.120 -0.000 0.000 0.265 239 V C 0.945 177.017 176.094 -0.036 0.000 1.239 239 V CA 0.738 63.011 62.300 -0.045 0.000 1.117 239 V CB -0.500 31.291 31.823 -0.054 0.000 0.818 239 V HN 0.371 nan 8.190 nan 0.000 0.451 248 V N 0.186 120.176 119.914 0.127 0.000 2.962 248 V HA 0.935 5.055 4.120 -0.000 0.000 0.313 248 V C -0.319 175.869 176.094 0.156 0.000 1.099 248 V CA -1.235 61.139 62.300 0.124 0.000 0.971 248 V CB 1.990 33.885 31.823 0.121 0.000 1.028 248 V HN 0.482 nan 8.190 nan 0.000 0.430 249 M N 3.558 123.191 119.600 0.055 0.000 2.294 249 M HA 0.706 5.186 4.480 -0.000 0.000 0.335 249 M C -1.128 175.080 176.300 -0.154 0.000 1.079 249 M CA -0.782 54.501 55.300 -0.028 0.000 0.982 249 M CB 1.586 34.158 32.600 -0.046 0.000 1.651 249 M HN 0.480 nan 8.290 nan 0.000 0.437 250 V N 6.755 126.492 119.914 -0.295 0.000 2.389 250 V HA 0.261 4.381 4.120 -0.000 0.000 0.264 250 V C -0.021 175.870 176.094 -0.338 0.000 1.049 250 V CA -0.300 61.776 62.300 -0.375 0.000 0.932 250 V CB 0.336 31.766 31.823 -0.655 0.000 1.011 250 V HN 0.613 nan 8.190 nan 0.000 0.475 251 I N 4.790 125.170 120.570 -0.318 0.000 2.377 251 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 251 I C -0.060 175.937 176.117 -0.199 0.000 0.987 251 I CA -0.177 60.907 61.300 -0.359 0.000 1.185 251 I CB 1.396 39.011 38.000 -0.641 0.000 1.341 251 I HN 0.650 nan 8.210 nan 0.000 0.455 252 C N 6.811 126.030 119.300 -0.136 0.000 2.686 252 C HA 0.371 4.831 4.460 -0.000 0.000 0.318 252 C C 0.317 175.309 174.990 0.003 0.000 1.160 252 C CA -0.174 58.823 59.018 -0.035 0.000 1.396 252 C CB 1.216 28.936 27.740 -0.033 0.000 1.924 252 C HN 0.903 nan 8.230 nan 0.000 0.471 253 Q N 3.164 122.997 119.800 0.056 0.000 2.435 253 Q HA -0.210 4.130 4.340 -0.000 0.000 0.286 253 Q C 1.136 177.187 176.000 0.085 0.000 1.229 253 Q CA 1.734 57.580 55.803 0.072 0.000 0.884 253 Q CB -1.701 27.074 28.738 0.061 0.000 1.245 253 Q HN 2.102 nan 8.270 nan 0.000 0.488 254 G N -0.323 108.546 108.800 0.115 0.000 2.189 254 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 254 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 254 G C 0.358 175.414 174.900 0.260 0.000 0.975 254 G CA 0.757 46.007 45.100 0.249 0.000 0.644 254 G HN 0.740 nan 8.290 nan 0.000 0.537 255 I N -3.148 117.473 120.570 0.084 0.000 2.957 255 I HA 0.837 5.007 4.170 -0.000 0.000 0.310 255 I C -0.052 176.029 176.117 -0.061 0.000 1.063 255 I CA -1.496 59.844 61.300 0.066 0.000 1.033 255 I CB 1.885 39.910 38.000 0.042 0.000 1.230 255 I HN 0.059 nan 8.210 nan 0.000 0.447 256 E N 2.664 122.837 120.200 -0.045 0.000 2.313 256 E HA 0.406 4.756 4.350 -0.000 0.000 0.276 256 E C -1.449 175.070 176.600 -0.136 0.000 1.031 256 E CA -0.565 55.763 56.400 -0.119 0.000 0.857 256 E CB 1.157 30.824 29.700 -0.056 0.000 1.040 256 E HN 0.504 nan 8.360 nan 0.000 0.408 257 I N 6.476 126.915 120.570 -0.219 0.000 2.406 257 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 257 I C -2.234 173.684 176.117 -0.333 0.000 0.999 257 I CA -2.568 58.590 61.300 -0.238 0.000 1.124 257 I CB 1.493 39.351 38.000 -0.236 0.000 1.289 257 I HN 0.493 nan 8.210 nan 0.000 0.441 258 P HA -0.001 nan 4.420 nan 0.000 0.268 258 P C 0.044 177.129 177.300 -0.358 0.000 1.205 258 P CA 0.005 62.892 63.100 -0.354 0.000 0.771 258 P CB 0.327 31.684 31.700 -0.571 0.000 0.858 259 W N 0.789 121.992 121.300 -0.162 0.000 2.525 259 W HA -0.107 4.553 4.660 0.000 0.000 0.259 259 W C 1.767 178.264 176.519 -0.036 0.000 1.253 259 W CA 0.936 58.241 57.345 -0.067 0.000 1.262 259 W CB -0.629 28.832 29.460 0.001 0.000 1.122 259 W HN 0.609 nan 8.180 nan 0.000 0.607 260 H N -2.467 116.733 119.070 0.216 0.000 2.524 260 H HA 0.251 4.807 4.556 -0.000 0.000 0.280 260 H C 0.632 176.019 175.328 0.097 0.000 1.018 260 H CA -0.330 55.804 56.048 0.144 0.000 1.165 260 H CB -0.755 29.073 29.762 0.111 0.000 1.411 260 H HN 0.040 nan 8.280 nan 0.000 0.569 261 M N 1.653 121.213 119.600 -0.067 0.000 2.235 261 M HA 0.248 4.728 4.480 -0.000 0.000 0.351 261 M C -0.891 175.445 176.300 0.060 0.000 1.178 261 M CA -0.646 54.647 55.300 -0.012 0.000 1.143 261 M CB 0.875 33.414 32.600 -0.103 0.000 1.530 261 M HN 0.246 nan 8.290 nan 0.000 0.461 262 L N 5.346 126.622 121.223 0.088 0.000 2.410 262 L HA 0.065 4.405 4.340 -0.000 0.000 0.273 262 L C 1.231 178.162 176.870 0.101 0.000 1.152 262 L CA -0.251 54.656 54.840 0.111 0.000 0.855 262 L CB 0.587 42.731 42.059 0.142 0.000 1.129 262 L HN 0.927 nan 8.230 nan 0.000 0.463 263 L N 2.861 124.150 121.223 0.110 0.000 2.013 263 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 263 L C 2.254 179.206 176.870 0.136 0.000 1.073 263 L CA 1.776 56.679 54.840 0.106 0.000 0.753 263 L CB -0.291 41.828 42.059 0.100 0.000 0.890 263 L HN 0.733 nan 8.230 nan 0.000 0.432 264 Y N 0.987 121.332 120.300 0.075 0.000 2.114 264 Y HA -0.353 4.197 4.550 -0.000 0.000 0.282 264 Y C 2.371 178.351 175.900 0.132 0.000 1.165 264 Y CA 2.087 60.246 58.100 0.099 0.000 1.148 264 Y CB -0.444 38.053 38.460 0.062 0.000 0.972 264 Y HN 0.296 nan 8.280 nan 0.000 0.504 265 D N 0.235 120.589 120.400 -0.076 0.000 2.144 265 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 265 D C 2.414 178.645 176.300 -0.115 0.000 0.984 265 D CA 1.296 55.208 54.000 -0.147 0.000 0.834 265 D CB -0.328 40.489 40.800 0.029 0.000 0.955 265 D HN 0.423 nan 8.370 nan 0.000 0.465 266 L N 0.113 121.315 121.223 -0.035 0.000 2.017 266 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 266 L C 2.533 179.389 176.870 -0.023 0.000 1.073 266 L CA 1.379 56.208 54.840 -0.019 0.000 0.745 266 L CB -0.323 41.740 42.059 0.008 0.000 0.894 266 L HN 0.064 nan 8.230 nan 0.000 0.432 267 Y N 0.753 120.991 120.300 -0.103 0.000 2.114 267 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 267 Y C 2.971 178.808 175.900 -0.105 0.000 1.143 267 Y CA 2.005 60.053 58.100 -0.087 0.000 1.135 267 Y CB -0.452 37.957 38.460 -0.084 0.000 0.980 267 Y HN 0.358 nan 8.280 nan 0.000 0.499 268 S N -0.696 114.836 115.700 -0.280 0.000 2.442 268 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 268 S C 1.671 176.157 174.600 -0.191 0.000 1.007 268 S CA 1.438 59.460 58.200 -0.297 0.000 0.965 268 S CB -0.301 62.650 63.200 -0.415 0.000 0.773 268 S HN 0.558 nan 8.310 nan 0.000 0.504 269 K N 0.330 120.640 120.400 -0.151 0.000 2.240 269 K HA 0.391 4.711 4.320 -0.000 0.000 0.202 269 K C 1.495 178.084 176.600 -0.018 0.000 1.053 269 K CA 0.385 56.643 56.287 -0.047 0.000 0.973 269 K CB 0.009 32.496 32.500 -0.022 0.000 0.924 269 K HN 0.259 nan 8.250 nan 0.000 0.477 270 L N 2.312 123.508 121.223 -0.045 0.000 2.607 270 L HA 0.178 4.518 4.340 -0.000 0.000 0.228 270 L C 0.471 177.349 176.870 0.014 0.000 1.123 270 L CA -0.317 54.526 54.840 0.006 0.000 0.890 270 L CB -0.154 41.912 42.059 0.012 0.000 1.103 270 L HN 0.168 nan 8.230 nan 0.000 0.468 271 R N 0.037 120.469 120.500 -0.113 0.000 2.756 271 R HA 0.143 4.483 4.340 -0.000 0.000 0.264 271 R C 0.036 176.410 176.300 0.124 0.000 1.026 271 R CA -0.151 55.883 56.100 -0.110 0.000 1.121 271 R CB 0.260 30.225 30.300 -0.558 0.000 0.999 271 R HN -0.112 nan 8.270 nan 0.000 0.449 272 S N 1.449 117.299 115.700 0.251 0.000 2.645 272 S HA 0.069 4.539 4.470 -0.000 0.000 0.266 272 S C 0.786 175.650 174.600 0.440 0.000 1.258 272 S CA -0.581 57.840 58.200 0.368 0.000 0.990 272 S CB 0.344 63.812 63.200 0.447 0.000 0.967 272 S HN 0.703 nan 8.310 nan 0.000 0.556 273 F N 1.171 121.354 119.950 0.388 0.000 2.494 273 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 273 F C 1.290 177.682 175.800 0.987 0.000 1.106 273 F CA 0.983 59.370 58.000 0.644 0.000 1.452 273 F CB -0.413 38.747 39.000 0.266 0.000 1.085 273 F HN 0.516 nan 8.300 nan 0.000 0.569 274 D N -0.614 119.702 120.400 -0.141 0.000 2.339 274 D HA 0.210 4.850 4.640 -0.000 0.000 0.217 274 D C 1.876 177.630 176.300 -0.910 0.000 1.050 274 D CA 0.538 54.380 54.000 -0.263 0.000 0.856 274 D CB 0.026 40.769 40.800 -0.096 0.000 0.922 274 D HN 0.442 nan 8.370 nan 0.000 0.518 275 G N -0.637 107.708 108.800 -0.759 0.000 2.234 275 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.235 275 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.235 275 G C -0.022 174.555 174.900 -0.539 0.000 0.997 275 G CA -0.115 44.217 45.100 -1.280 0.000 0.623 275 G HN 0.317 nan 8.290 nan 0.000 0.514 276 F N 0.760 120.563 119.950 -0.244 0.000 2.377 276 F HA 0.694 5.221 4.527 -0.000 0.000 0.328 276 F C 0.680 176.442 175.800 -0.062 0.000 1.094 276 F CA -0.870 57.034 58.000 -0.160 0.000 1.093 276 F CB 1.417 40.165 39.000 -0.420 0.000 1.214 276 F HN 0.020 nan 8.300 nan 0.000 0.518 277 L N 4.235 125.572 121.223 0.191 0.000 2.282 277 L HA 0.413 4.753 4.340 -0.000 0.000 0.288 277 L C -1.629 175.265 176.870 0.041 0.000 1.033 277 L CA -0.557 54.386 54.840 0.173 0.000 0.807 277 L CB 0.802 43.029 42.059 0.279 0.000 1.209 277 L HN 0.557 nan 8.230 nan 0.000 0.423 278 Y N 5.104 125.497 120.300 0.154 0.000 2.352 278 Y HA 0.491 5.041 4.550 -0.000 0.000 0.339 278 Y C 0.189 176.121 175.900 0.055 0.000 0.992 278 Y CA -0.599 57.573 58.100 0.119 0.000 1.100 278 Y CB 1.804 40.346 38.460 0.137 0.000 1.192 278 Y HN 0.373 nan 8.280 nan 0.000 0.458 279 I N 3.160 123.823 120.570 0.156 0.000 2.406 279 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 279 I C -0.519 175.618 176.117 0.034 0.000 0.999 279 I CA -0.508 60.819 61.300 0.045 0.000 1.124 279 I CB 1.878 39.871 38.000 -0.012 0.000 1.289 279 I HN 0.556 nan 8.210 nan 0.000 0.441 280 T N 7.013 121.552 114.554 -0.024 0.000 2.797 280 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 280 T C -0.173 174.471 174.700 -0.094 0.000 0.991 280 T CA -0.510 61.567 62.100 -0.038 0.000 0.979 280 T CB 1.176 70.011 68.868 -0.054 0.000 0.943 280 T HN 0.280 nan 8.240 nan 0.000 0.444 281 L N 4.158 125.348 121.223 -0.055 0.000 2.257 281 L HA 0.624 4.964 4.340 -0.000 0.000 0.290 281 L C 0.156 177.001 176.870 -0.042 0.000 1.044 281 L CA -0.976 53.834 54.840 -0.050 0.000 0.810 281 L CB 0.825 42.877 42.059 -0.011 0.000 1.193 281 L HN 0.429 nan 8.230 nan 0.000 0.425 282 V N 1.836 121.713 119.914 -0.062 0.000 2.715 282 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 282 V C -2.557 173.546 176.094 0.015 0.000 1.054 282 V CA -2.676 59.609 62.300 -0.024 0.000 0.928 282 V CB 1.558 33.354 31.823 -0.046 0.000 1.007 282 V HN 0.455 nan 8.190 nan 0.000 0.437 283 P HA 0.530 nan 4.420 nan 0.000 0.269 283 P C 0.533 177.867 177.300 0.057 0.000 1.209 283 P CA 2.038 65.165 63.100 0.045 0.000 0.776 283 P CB 0.289 32.014 31.700 0.042 0.000 0.876 284 I N 0.000 120.604 120.570 0.057 0.000 2.984 284 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 284 I CA 0.000 61.337 61.300 0.063 0.000 1.566 284 I CB 0.000 38.038 38.000 0.063 0.000 1.214 284 I HN 0.000 nan 8.210 nan 0.000 0.494