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 2pj7_1_A DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 6 G C 0.000 174.902 174.900 0.003 0.000 0.946 6 G CA 0.000 45.104 45.100 0.007 0.000 0.502 7 H N 0.090 119.113 119.070 -0.077 0.000 2.548 7 H HA 0.681 5.236 4.556 -0.003 0.000 0.331 7 H C -0.788 174.445 175.328 -0.157 0.000 1.093 7 H CA 0.624 56.583 56.048 -0.148 0.000 1.367 7 H CB 1.620 31.284 29.762 -0.164 0.000 1.455 7 H HN 0.519 nan 8.280 nan 0.000 0.519 8 S N 3.915 119.174 115.700 -0.735 0.000 2.547 8 S HA 0.204 4.672 4.470 -0.003 0.000 0.281 8 S C -0.173 174.033 174.600 -0.657 0.000 1.118 8 S CA -0.672 57.240 58.200 -0.480 0.000 0.947 8 S CB 0.715 63.805 63.200 -0.184 0.000 1.053 8 S HN 0.604 nan 8.310 nan 0.000 0.482 9 Y N 1.998 122.160 120.300 -0.230 0.000 2.561 9 Y HA 0.208 4.756 4.550 -0.002 0.000 0.291 9 Y C 1.838 177.808 175.900 0.115 0.000 1.141 9 Y CA 0.583 58.643 58.100 -0.066 0.000 1.303 9 Y CB 0.286 38.703 38.460 -0.071 0.000 1.015 9 Y HN 0.681 nan 8.280 nan 0.000 0.547 10 E N 0.093 120.389 120.200 0.161 0.000 2.496 10 E HA 0.143 4.491 4.350 -0.003 0.000 0.200 10 E C -0.207 176.348 176.600 -0.075 0.000 1.016 10 E CA 0.082 56.547 56.400 0.108 0.000 0.962 10 E CB 0.366 30.151 29.700 0.143 0.000 1.071 10 E HN 0.326 nan 8.360 nan 0.000 0.457 11 K N 0.205 120.519 120.400 -0.144 0.000 2.443 11 K HA 0.372 4.691 4.320 -0.003 0.000 0.251 11 K C -1.137 175.348 176.600 -0.193 0.000 0.972 11 K CA -0.920 55.254 56.287 -0.188 0.000 0.833 11 K CB 1.515 33.974 32.500 -0.069 0.000 1.317 11 K HN -0.115 nan 8.250 nan 0.000 0.441 12 Y N 1.100 121.503 120.300 0.171 0.000 2.377 12 Y HA 0.146 4.694 4.550 -0.002 0.000 0.330 12 Y C 0.430 176.497 175.900 0.278 0.000 1.108 12 Y CA -0.316 57.927 58.100 0.237 0.000 1.308 12 Y CB 0.388 39.061 38.460 0.355 0.000 1.216 12 Y HN 0.288 nan 8.280 nan 0.000 0.518 13 N N 3.094 121.955 118.700 0.267 0.000 2.399 13 N HA 0.142 4.880 4.740 -0.003 0.000 0.295 13 N C -0.639 174.701 175.510 -0.284 0.000 1.048 13 N CA -0.743 52.297 53.050 -0.017 0.000 0.886 13 N CB 1.375 39.793 38.487 -0.114 0.000 1.185 13 N HN 0.683 nan 8.380 nan 0.000 0.487 14 N N 0.457 118.566 118.700 -0.985 0.000 2.354 14 N HA -0.037 4.701 4.740 -0.003 0.000 0.246 14 N C 1.093 176.356 175.510 -0.411 0.000 1.285 14 N CA -0.512 51.672 53.050 -1.443 0.000 0.925 14 N CB 0.971 38.465 38.487 -1.656 0.000 1.174 14 N HN 0.674 nan 8.380 nan 0.000 0.478 15 W N 0.523 121.596 121.300 -0.379 0.000 2.338 15 W HA -0.225 4.433 4.660 -0.002 0.000 0.304 15 W C 0.755 177.251 176.519 -0.037 0.000 1.212 15 W CA 1.595 58.917 57.345 -0.037 0.000 1.264 15 W CB 0.124 29.613 29.460 0.050 0.000 1.142 15 W HN 0.652 nan 8.180 nan 0.000 0.512 16 E N -0.139 119.922 120.200 -0.231 0.000 2.085 16 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 16 E C 2.091 178.510 176.600 -0.302 0.000 0.994 16 E CA 2.698 58.929 56.400 -0.281 0.000 0.801 16 E CB -0.821 28.790 29.700 -0.147 0.000 0.743 16 E HN 0.084 nan 8.360 nan 0.000 0.453 17 T N 0.518 114.923 114.554 -0.248 0.000 2.812 17 T HA -0.013 4.335 4.350 -0.003 0.000 0.264 17 T C 1.924 176.556 174.700 -0.114 0.000 1.042 17 T CA 0.781 62.789 62.100 -0.154 0.000 1.140 17 T CB -0.176 68.613 68.868 -0.132 0.000 0.870 17 T HN 0.079 nan 8.240 nan 0.000 0.445 18 I N 1.094 121.567 120.570 -0.162 0.000 2.226 18 I HA -0.174 3.994 4.170 -0.003 0.000 0.245 18 I C 2.733 178.705 176.117 -0.241 0.000 1.100 18 I CA 1.401 62.646 61.300 -0.092 0.000 1.374 18 I CB -0.367 37.627 38.000 -0.010 0.000 1.057 18 I HN 0.355 nan 8.210 nan 0.000 0.413 19 E N 1.484 121.250 120.200 -0.724 0.000 2.058 19 E HA -0.271 4.077 4.350 -0.003 0.000 0.194 19 E C 2.259 178.610 176.600 -0.416 0.000 0.997 19 E CA 1.576 57.542 56.400 -0.723 0.000 0.801 19 E CB -0.079 29.122 29.700 -0.832 0.000 0.746 19 E HN 0.473 nan 8.360 nan 0.000 0.450 20 A N 0.418 123.063 122.820 -0.292 0.000 1.972 20 A HA -0.177 4.142 4.320 -0.003 0.000 0.219 20 A C 1.860 179.330 177.584 -0.190 0.000 1.169 20 A CA 1.313 53.224 52.037 -0.209 0.000 0.635 20 A CB -1.120 17.796 19.000 -0.142 0.000 0.810 20 A HN 0.722 nan 8.150 nan 0.000 0.446 21 W N 1.833 122.926 121.300 -0.345 0.000 2.358 21 W HA -0.229 4.429 4.660 -0.003 0.000 0.303 21 W C 2.433 178.746 176.519 -0.344 0.000 1.208 21 W CA 2.921 60.023 57.345 -0.405 0.000 1.274 21 W CB -0.588 28.510 29.460 -0.603 0.000 1.138 21 W HN 0.391 nan 8.180 nan 0.000 0.515 22 T N -1.037 113.217 114.554 -0.500 0.000 2.833 22 T HA -0.249 4.099 4.350 -0.003 0.000 0.269 22 T C 1.735 176.052 174.700 -0.639 0.000 1.054 22 T CA 1.733 63.384 62.100 -0.748 0.000 1.135 22 T CB -0.432 68.125 68.868 -0.517 0.000 0.869 22 T HN 0.095 nan 8.240 nan 0.000 0.466 23 K N 1.253 121.348 120.400 -0.507 0.000 2.031 23 K HA 0.029 4.348 4.320 -0.003 0.000 0.205 23 K C 2.561 178.959 176.600 -0.337 0.000 1.049 23 K CA 1.411 57.471 56.287 -0.378 0.000 0.939 23 K CB -0.583 31.741 32.500 -0.294 0.000 0.717 23 K HN 0.573 nan 8.250 nan 0.000 0.438 24 Q N -0.006 119.583 119.800 -0.351 0.000 2.046 24 Q HA -0.108 4.231 4.340 -0.003 0.000 0.200 24 Q C 1.968 177.770 176.000 -0.331 0.000 0.975 24 Q CA 1.676 57.310 55.803 -0.282 0.000 0.836 24 Q CB -0.189 28.416 28.738 -0.222 0.000 0.896 24 Q HN 0.213 nan 8.270 nan 0.000 0.428 25 V N 0.691 120.276 119.914 -0.548 0.000 2.490 25 V HA -0.204 3.915 4.120 -0.003 0.000 0.250 25 V C 1.952 177.830 176.094 -0.360 0.000 1.061 25 V CA 2.318 64.315 62.300 -0.504 0.000 1.064 25 V CB -0.468 30.818 31.823 -0.895 0.000 0.670 25 V HN 0.523 nan 8.190 nan 0.000 0.461 26 T N -0.523 113.803 114.554 -0.381 0.000 2.770 26 T HA -0.134 4.215 4.350 -0.003 0.000 0.263 26 T C 2.055 176.646 174.700 -0.181 0.000 1.039 26 T CA 1.790 63.737 62.100 -0.255 0.000 1.142 26 T CB -0.263 68.455 68.868 -0.250 0.000 0.868 26 T HN 0.532 nan 8.240 nan 0.000 0.435 27 S N 1.277 116.867 115.700 -0.183 0.000 2.400 27 S HA -0.107 4.362 4.470 -0.003 0.000 0.232 27 S C 1.934 176.470 174.600 -0.108 0.000 1.025 27 S CA 1.055 59.177 58.200 -0.131 0.000 0.993 27 S CB -0.256 62.868 63.200 -0.127 0.000 0.808 27 S HN 0.591 nan 8.310 nan 0.000 0.478 28 E N 0.706 120.833 120.200 -0.122 0.000 2.442 28 E HA 0.102 4.451 4.350 -0.003 0.000 0.195 28 E C -0.045 176.509 176.600 -0.078 0.000 1.030 28 E CA 0.235 56.581 56.400 -0.089 0.000 0.869 28 E CB 0.161 29.809 29.700 -0.086 0.000 0.857 28 E HN 0.359 nan 8.360 nan 0.000 0.505 29 N N 0.756 119.399 118.700 -0.095 0.000 2.646 29 N HA 0.076 4.814 4.740 -0.003 0.000 0.296 29 N C -2.269 173.191 175.510 -0.084 0.000 1.886 29 N CA -0.655 52.346 53.050 -0.082 0.000 0.855 29 N CB 1.177 39.612 38.487 -0.087 0.000 1.336 29 N HN 0.062 nan 8.380 nan 0.000 0.496 30 P HA -0.103 nan 4.420 nan 0.000 0.225 30 P C 0.575 177.840 177.300 -0.058 0.000 1.148 30 P CA 1.237 64.298 63.100 -0.064 0.000 0.779 30 P CB 0.201 31.868 31.700 -0.054 0.000 0.780 31 D N -1.144 119.217 120.400 -0.065 0.000 2.340 31 D HA -0.008 4.630 4.640 -0.003 0.000 0.220 31 D C 1.538 177.766 176.300 -0.121 0.000 1.039 31 D CA 0.264 54.218 54.000 -0.076 0.000 0.866 31 D CB -0.590 40.170 40.800 -0.066 0.000 0.913 31 D HN 0.257 nan 8.370 nan 0.000 0.523 32 L N -0.851 120.303 121.223 -0.115 0.000 3.128 32 L HA 0.368 4.706 4.340 -0.003 0.000 0.277 32 L C 0.079 176.911 176.870 -0.064 0.000 1.171 32 L CA 0.055 54.814 54.840 -0.136 0.000 1.008 32 L CB 1.077 43.035 42.059 -0.168 0.000 1.442 32 L HN -0.140 nan 8.230 nan 0.000 0.584 33 I N -0.377 120.159 120.570 -0.057 0.000 2.656 33 I HA 0.303 4.472 4.170 -0.003 0.000 0.292 33 I C -0.594 175.499 176.117 -0.040 0.000 1.144 33 I CA -0.440 60.836 61.300 -0.040 0.000 1.038 33 I CB 2.379 40.328 38.000 -0.086 0.000 1.244 33 I HN -0.082 nan 8.210 nan 0.000 0.420 34 S N 5.309 121.004 115.700 -0.007 0.000 2.542 34 S HA 0.696 5.165 4.470 -0.003 0.000 0.293 34 S C -0.817 173.778 174.600 -0.009 0.000 1.089 34 S CA -0.922 57.272 58.200 -0.010 0.000 0.961 34 S CB 2.616 65.829 63.200 0.021 0.000 1.062 34 S HN 0.722 nan 8.310 nan 0.000 0.483 35 R N 1.132 121.615 120.500 -0.029 0.000 2.445 35 R HA 0.653 4.992 4.340 -0.003 0.000 0.308 35 R C -0.775 175.550 176.300 0.041 0.000 0.961 35 R CA -0.234 55.855 56.100 -0.018 0.000 0.862 35 R CB 1.404 31.641 30.300 -0.105 0.000 1.144 35 R HN 0.976 nan 8.270 nan 0.000 0.447 36 T N 0.262 114.867 114.554 0.085 0.000 2.906 36 T HA 0.725 5.074 4.350 -0.003 0.000 0.295 36 T C -0.709 174.088 174.700 0.161 0.000 1.075 36 T CA -0.926 61.239 62.100 0.108 0.000 1.005 36 T CB 1.895 70.813 68.868 0.083 0.000 1.136 36 T HN 0.581 nan 8.240 nan 0.000 0.498 37 A N 1.822 124.725 122.820 0.138 0.000 2.292 37 A HA 0.692 5.011 4.320 -0.003 0.000 0.319 37 A C 1.020 178.624 177.584 0.032 0.000 1.206 37 A CA -1.120 50.955 52.037 0.063 0.000 0.835 37 A CB -0.117 18.891 19.000 0.014 0.000 1.164 37 A HN 1.149 nan 8.150 nan 0.000 0.505 38 I N -0.115 120.456 120.570 0.001 0.000 3.956 38 I HA 0.587 4.756 4.170 -0.003 0.000 0.333 38 I C 0.584 176.716 176.117 0.026 0.000 1.302 38 I CA 0.243 61.565 61.300 0.037 0.000 1.122 38 I CB 0.130 38.139 38.000 0.015 0.000 1.013 38 I HN 0.703 nan 8.210 nan 0.000 0.405 39 G N 1.091 109.880 108.800 -0.018 0.000 2.315 39 G HA2 0.370 4.328 3.960 -0.003 0.000 0.294 39 G HA3 0.370 4.328 3.960 -0.003 0.000 0.294 39 G C -1.018 173.844 174.900 -0.063 0.000 1.300 39 G CA -0.066 45.018 45.100 -0.027 0.000 0.843 39 G HN 0.228 nan 8.290 nan 0.000 0.527 40 T N -1.836 112.685 114.554 -0.056 0.000 2.912 40 T HA 0.764 5.112 4.350 -0.003 0.000 0.288 40 T C 0.758 175.423 174.700 -0.058 0.000 1.030 40 T CA 0.344 62.403 62.100 -0.069 0.000 1.020 40 T CB 1.508 70.340 68.868 -0.059 0.000 1.056 40 T HN 1.517 nan 8.240 nan 0.000 0.480 41 T N -0.221 114.294 114.554 -0.065 0.000 2.732 41 T HA 0.318 4.666 4.350 -0.003 0.000 0.287 41 T C 0.893 175.609 174.700 0.026 0.000 0.993 41 T CA -0.711 61.374 62.100 -0.025 0.000 0.966 41 T CB 0.145 68.981 68.868 -0.052 0.000 1.047 41 T HN 0.491 nan 8.240 nan 0.000 0.527 42 F N 0.423 120.340 119.950 -0.055 0.000 2.161 42 F HA 0.109 4.634 4.527 -0.003 0.000 0.300 42 F C 1.739 177.520 175.800 -0.031 0.000 1.089 42 F CA 1.356 59.334 58.000 -0.038 0.000 1.282 42 F CB -0.371 38.614 39.000 -0.026 0.000 1.010 42 F HN 0.400 nan 8.300 nan 0.000 0.485 43 L N -0.465 120.767 121.223 0.015 0.000 2.629 43 L HA 0.287 4.626 4.340 -0.003 0.000 0.230 43 L C 1.466 178.295 176.870 -0.068 0.000 1.151 43 L CA 0.543 55.349 54.840 -0.056 0.000 0.924 43 L CB -0.772 41.315 42.059 0.047 0.000 1.137 43 L HN 0.402 nan 8.230 nan 0.000 0.457 44 G N -0.191 108.561 108.800 -0.079 0.000 2.141 44 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.242 44 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.242 44 G C 0.102 174.988 174.900 -0.022 0.000 0.982 44 G CA -0.382 44.682 45.100 -0.061 0.000 0.662 44 G HN 0.379 nan 8.290 nan 0.000 0.527 45 N N 0.455 119.136 118.700 -0.031 0.000 2.513 45 N HA 0.232 4.970 4.740 -0.003 0.000 0.274 45 N C 0.049 175.520 175.510 -0.065 0.000 1.189 45 N CA -0.105 52.942 53.050 -0.005 0.000 0.975 45 N CB 0.405 38.819 38.487 -0.121 0.000 1.157 45 N HN 0.468 nan 8.380 nan 0.000 0.465 46 N N 0.682 119.352 118.700 -0.050 0.000 2.444 46 N HA 0.269 5.008 4.740 -0.003 0.000 0.271 46 N C -0.321 174.911 175.510 -0.463 0.000 1.069 46 N CA -0.286 52.578 53.050 -0.309 0.000 0.965 46 N CB 1.243 39.411 38.487 -0.532 0.000 1.092 46 N HN 0.359 nan 8.380 nan 0.000 0.476 47 I N 3.807 124.179 120.570 -0.330 0.000 2.278 47 I HA 0.107 4.275 4.170 -0.003 0.000 0.296 47 I C -0.486 175.532 176.117 -0.165 0.000 1.121 47 I CA -0.372 60.807 61.300 -0.200 0.000 1.267 47 I CB -0.378 37.558 38.000 -0.106 0.000 1.447 47 I HN 0.376 nan 8.210 nan 0.000 0.509 48 Y N 6.050 126.456 120.300 0.176 0.000 2.304 48 Y HA 0.438 4.987 4.550 -0.002 0.000 0.327 48 Y C -0.021 175.910 175.900 0.053 0.000 1.209 48 Y CA -0.635 57.537 58.100 0.120 0.000 1.299 48 Y CB 0.892 39.449 38.460 0.161 0.000 1.249 48 Y HN 0.389 nan 8.280 nan 0.000 0.519 49 L N 3.981 125.299 121.223 0.160 0.000 2.381 49 L HA 0.558 4.897 4.340 -0.003 0.000 0.274 49 L C -1.602 175.291 176.870 0.039 0.000 0.988 49 L CA -0.609 54.238 54.840 0.011 0.000 0.824 49 L CB 1.280 43.218 42.059 -0.200 0.000 1.263 49 L HN 0.527 nan 8.230 nan 0.000 0.410 50 L N 4.715 125.968 121.223 0.049 0.000 2.272 50 L HA 0.494 4.833 4.340 -0.003 0.000 0.289 50 L C -0.109 176.838 176.870 0.129 0.000 1.032 50 L CA -0.585 54.289 54.840 0.058 0.000 0.810 50 L CB 1.362 43.448 42.059 0.046 0.000 1.205 50 L HN 0.590 nan 8.230 nan 0.000 0.422 51 K N 3.384 123.874 120.400 0.150 0.000 2.268 51 K HA 0.434 4.753 4.320 -0.003 0.000 0.276 51 K C -1.117 175.602 176.600 0.199 0.000 1.080 51 K CA -0.450 55.996 56.287 0.264 0.000 0.910 51 K CB 0.962 33.625 32.500 0.272 0.000 1.163 51 K HN 0.348 nan 8.250 nan 0.000 0.465 52 V N 3.657 123.723 119.914 0.253 0.000 2.394 52 V HA 0.777 4.896 4.120 -0.003 0.000 0.282 52 V C 0.416 176.647 176.094 0.228 0.000 1.031 52 V CA -0.134 62.302 62.300 0.226 0.000 0.881 52 V CB 0.968 32.982 31.823 0.318 0.000 0.982 52 V HN 1.022 nan 8.190 nan 0.000 0.451 53 G N 4.063 112.925 108.800 0.104 0.000 2.350 53 G HA2 0.189 4.147 3.960 -0.003 0.000 0.304 53 G HA3 0.189 4.147 3.960 -0.003 0.000 0.304 53 G C -1.499 173.366 174.900 -0.058 0.000 1.421 53 G CA -0.971 44.159 45.100 0.049 0.000 0.934 53 G HN 0.364 nan 8.290 nan 0.000 0.632 54 K N 1.447 121.785 120.400 -0.103 0.000 2.316 54 K HA 0.376 4.694 4.320 -0.003 0.000 0.289 54 K C -2.179 174.396 176.600 -0.041 0.000 1.070 54 K CA -1.397 54.809 56.287 -0.135 0.000 0.928 54 K CB 1.169 33.581 32.500 -0.146 0.000 1.039 54 K HN 0.197 nan 8.250 nan 0.000 0.480 55 P HA 0.092 nan 4.420 nan 0.000 0.267 55 P C -0.189 177.117 177.300 0.009 0.000 1.200 55 P CA 0.043 63.145 63.100 0.003 0.000 0.772 55 P CB 0.736 32.436 31.700 0.001 0.000 0.855 56 G N 1.923 110.737 108.800 0.022 0.000 2.466 56 G HA2 0.456 4.415 3.960 -0.003 0.000 0.291 56 G HA3 0.456 4.415 3.960 -0.003 0.000 0.291 56 G C -3.255 171.662 174.900 0.028 0.000 1.460 56 G CA -0.851 44.262 45.100 0.021 0.000 0.791 56 G HN 0.357 nan 8.290 nan 0.000 0.505 57 P HA 0.225 nan 4.420 nan 0.000 0.276 57 P C 0.404 177.721 177.300 0.028 0.000 1.235 57 P CA 0.117 63.232 63.100 0.025 0.000 0.772 57 P CB 1.139 32.850 31.700 0.019 0.000 0.871 58 N N 1.744 120.465 118.700 0.035 0.000 2.213 58 N HA -0.259 4.480 4.740 -0.003 0.000 0.179 58 N C -0.458 175.079 175.510 0.045 0.000 0.626 58 N CA 1.565 54.638 53.050 0.038 0.000 1.436 58 N CB -1.393 37.110 38.487 0.026 0.000 1.439 58 N HN 0.697 nan 8.380 nan 0.000 0.407 59 K N 0.586 121.003 120.400 0.027 0.000 6.900 59 K HA -0.106 4.213 4.320 -0.003 0.000 0.714 59 K C -2.789 173.814 176.600 0.005 0.000 2.527 59 K CA 0.442 56.736 56.287 0.012 0.000 1.868 59 K CB -0.470 32.039 32.500 0.015 0.000 2.325 59 K HN 0.349 nan 8.250 nan 0.000 0.231 60 P HA 0.396 nan 4.420 nan 0.000 0.275 60 P C -1.223 176.005 177.300 -0.120 0.000 1.266 60 P CA -0.526 62.552 63.100 -0.038 0.000 0.793 60 P CB 0.872 32.550 31.700 -0.036 0.000 1.074 61 A N 0.336 123.067 122.820 -0.149 0.000 2.587 61 A HA 0.746 5.064 4.320 -0.003 0.000 0.293 61 A C -1.237 176.220 177.584 -0.211 0.000 1.087 61 A CA -0.660 51.166 52.037 -0.352 0.000 0.692 61 A CB 1.000 19.561 19.000 -0.733 0.000 1.291 61 A HN 0.406 nan 8.150 nan 0.000 0.407 62 I N 1.009 121.426 120.570 -0.255 0.000 2.433 62 I HA 0.385 4.554 4.170 -0.003 0.000 0.292 62 I C -1.092 175.120 176.117 0.160 0.000 1.001 62 I CA -0.340 60.974 61.300 0.023 0.000 1.119 62 I CB 1.782 39.816 38.000 0.056 0.000 1.289 62 I HN 0.699 nan 8.210 nan 0.000 0.438 63 F N 7.530 127.608 119.950 0.213 0.000 2.420 63 F HA 0.625 5.150 4.527 -0.003 0.000 0.342 63 F C -0.329 175.563 175.800 0.154 0.000 1.113 63 F CA -0.488 57.711 58.000 0.331 0.000 1.059 63 F CB 1.306 40.636 39.000 0.551 0.000 1.128 63 F HN 0.388 nan 8.300 nan 0.000 0.475 64 M N 6.611 126.076 119.600 -0.225 0.000 2.267 64 M HA 0.318 4.797 4.480 -0.003 0.000 0.289 64 M C -2.109 174.038 176.300 -0.256 0.000 1.043 64 M CA -0.513 54.678 55.300 -0.182 0.000 0.928 64 M CB 1.628 34.085 32.600 -0.239 0.000 1.613 64 M HN 0.727 nan 8.290 nan 0.000 0.450 65 D N 3.168 123.571 120.400 0.005 0.000 2.340 65 D HA 0.711 5.350 4.640 -0.003 0.000 0.240 65 D C -1.301 175.064 176.300 0.108 0.000 1.001 65 D CA -0.486 53.593 54.000 0.131 0.000 0.888 65 D CB 1.883 42.978 40.800 0.491 0.000 1.310 65 D HN 0.600 nan 8.370 nan 0.000 0.474 66 c N -0.274 118.376 118.600 0.084 0.000 2.848 66 c HA 0.904 5.473 4.570 -0.003 0.000 0.317 66 c C 1.093 175.111 174.090 -0.121 0.000 1.260 66 c CA 0.057 56.384 56.329 -0.003 0.000 1.656 66 c CB 0.876 43.387 42.510 0.001 0.000 2.174 66 c HN 1.135 nan 8.230 nan 0.000 0.479 67 G N 0.402 108.977 108.800 -0.375 0.000 2.160 67 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.244 67 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.244 67 G C 0.293 175.111 174.900 -0.137 0.000 1.022 67 G CA 0.375 45.093 45.100 -0.638 0.000 0.741 67 G HN 0.645 nan 8.290 nan 0.000 0.508 68 F N 0.438 120.217 119.950 -0.285 0.000 2.095 68 F HA 0.092 4.617 4.527 -0.003 0.000 0.298 68 F C 1.911 177.617 175.800 -0.157 0.000 1.104 68 F CA 1.915 59.767 58.000 -0.246 0.000 1.232 68 F CB -0.047 38.684 39.000 -0.448 0.000 0.987 68 F HN 0.445 nan 8.300 nan 0.000 0.475 69 H N -1.694 117.492 119.070 0.194 0.000 2.476 69 H HA 0.446 5.000 4.556 -0.003 0.000 0.328 69 H C 0.905 176.407 175.328 0.291 0.000 1.073 69 H CA -0.267 55.901 56.048 0.200 0.000 1.229 69 H CB 1.596 31.463 29.762 0.176 0.000 1.432 69 H HN 0.104 nan 8.280 nan 0.000 0.477 70 A N 3.883 126.979 122.820 0.460 0.000 1.908 70 A HA -0.214 4.105 4.320 -0.003 0.000 0.218 70 A C 2.140 180.135 177.584 0.684 0.000 1.181 70 A CA 1.631 54.036 52.037 0.613 0.000 0.627 70 A CB -0.324 19.041 19.000 0.609 0.000 0.818 70 A HN 0.870 nan 8.150 nan 0.000 0.445 71 R N 0.107 120.809 120.500 0.337 0.000 2.323 71 R HA 0.076 4.415 4.340 -0.003 0.000 0.198 71 R C -0.265 176.109 176.300 0.122 0.000 0.988 71 R CA 0.729 56.875 56.100 0.077 0.000 1.041 71 R CB -0.280 29.847 30.300 -0.289 0.000 0.926 71 R HN 0.492 nan 8.270 nan 0.000 0.476 72 E N 1.060 121.506 120.200 0.409 0.000 2.261 72 E HA -0.008 4.341 4.350 -0.003 0.000 0.308 72 E C -0.289 176.725 176.600 0.689 0.000 1.400 72 E CA -0.502 56.205 56.400 0.510 0.000 1.542 72 E CB 0.028 30.010 29.700 0.471 0.000 1.369 72 E HN 0.350 nan 8.360 nan 0.000 0.493 73 W N 0.368 121.815 121.300 0.244 0.000 2.392 73 W HA -0.122 4.536 4.660 -0.003 0.000 0.279 73 W C 1.768 178.501 176.519 0.356 0.000 1.225 73 W CA 0.025 57.450 57.345 0.133 0.000 1.233 73 W CB -0.388 28.807 29.460 -0.442 0.000 1.122 73 W HN 0.417 nan 8.180 nan 0.000 0.561 74 I N 0.020 120.941 120.570 0.585 0.000 2.614 74 I HA -0.218 3.951 4.170 -0.003 0.000 0.258 74 I C 2.605 179.020 176.117 0.497 0.000 1.189 74 I CA 1.631 63.284 61.300 0.589 0.000 1.462 74 I CB -0.842 37.421 38.000 0.439 0.000 1.092 74 I HN -0.126 nan 8.210 nan 0.000 0.442 75 S N 0.117 116.099 115.700 0.471 0.000 2.348 75 S HA -0.273 4.195 4.470 -0.003 0.000 0.221 75 S C 2.118 176.897 174.600 0.297 0.000 1.033 75 S CA 1.854 60.249 58.200 0.325 0.000 1.010 75 S CB -0.508 62.794 63.200 0.170 0.000 0.891 75 S HN 0.652 nan 8.310 nan 0.000 0.442 76 H N 1.450 120.641 119.070 0.201 0.000 2.352 76 H HA 0.102 4.657 4.556 -0.003 0.000 0.299 76 H C 2.455 177.879 175.328 0.158 0.000 1.097 76 H CA 1.513 57.615 56.048 0.090 0.000 1.311 76 H CB -0.864 28.819 29.762 -0.132 0.000 1.377 76 H HN 0.518 nan 8.280 nan 0.000 0.504 77 A N 0.467 123.544 122.820 0.429 0.000 1.933 77 A HA -0.178 4.141 4.320 -0.003 0.000 0.218 77 A C 2.176 179.967 177.584 0.346 0.000 1.175 77 A CA 1.481 53.729 52.037 0.353 0.000 0.628 77 A CB -0.943 18.303 19.000 0.410 0.000 0.814 77 A HN 0.435 nan 8.150 nan 0.000 0.444 78 F N 0.128 120.221 119.950 0.238 0.000 2.146 78 F HA -0.177 4.349 4.527 -0.003 0.000 0.298 78 F C 2.419 178.375 175.800 0.260 0.000 1.096 78 F CA 1.345 59.478 58.000 0.222 0.000 1.275 78 F CB -0.698 38.379 39.000 0.129 0.000 1.008 78 F HN 0.285 nan 8.300 nan 0.000 0.480 79 c N 0.575 119.211 118.600 0.060 0.000 2.413 79 c HA -0.210 4.358 4.570 -0.003 0.000 0.276 79 c C 2.756 176.895 174.090 0.082 0.000 1.248 79 c CA 1.487 57.805 56.329 -0.019 0.000 1.742 79 c CB -1.230 41.328 42.510 0.081 0.000 2.017 79 c HN 0.568 nan 8.230 nan 0.000 0.481 80 Q N -1.162 118.665 119.800 0.045 0.000 2.050 80 Q HA -0.220 4.119 4.340 -0.003 0.000 0.202 80 Q C 2.275 178.440 176.000 0.275 0.000 0.980 80 Q CA 1.667 57.427 55.803 -0.072 0.000 0.840 80 Q CB -0.331 28.103 28.738 -0.507 0.000 0.898 80 Q HN 0.829 nan 8.270 nan 0.000 0.424 81 W N 0.688 122.034 121.300 0.077 0.000 2.338 81 W HA -0.250 4.408 4.660 -0.002 0.000 0.304 81 W C 1.858 178.305 176.519 -0.119 0.000 1.212 81 W CA 1.307 58.666 57.345 0.024 0.000 1.264 81 W CB -0.452 29.019 29.460 0.019 0.000 1.142 81 W HN 0.179 nan 8.180 nan 0.000 0.512 82 F N 0.891 120.735 119.950 -0.177 0.000 2.134 82 F HA -0.243 4.282 4.527 -0.002 0.000 0.299 82 F C 2.148 177.861 175.800 -0.144 0.000 1.097 82 F CA 2.403 60.227 58.000 -0.293 0.000 1.264 82 F CB -0.774 37.874 39.000 -0.587 0.000 1.001 82 F HN -0.311 nan 8.300 nan 0.000 0.479 83 V N 1.091 121.078 119.914 0.122 0.000 2.307 83 V HA -0.276 3.842 4.120 -0.003 0.000 0.245 83 V C 2.579 178.650 176.094 -0.039 0.000 1.045 83 V CA 2.235 64.605 62.300 0.116 0.000 1.024 83 V CB -0.801 31.273 31.823 0.417 0.000 0.651 83 V HN 0.346 nan 8.190 nan 0.000 0.449 84 R N -0.031 120.435 120.500 -0.057 0.000 2.083 84 R HA -0.189 4.150 4.340 -0.003 0.000 0.237 84 R C 2.348 178.439 176.300 -0.348 0.000 1.137 84 R CA 1.722 57.654 56.100 -0.280 0.000 0.951 84 R CB -0.252 29.562 30.300 -0.810 0.000 0.851 84 R HN 0.444 nan 8.270 nan 0.000 0.434 85 E N 0.450 120.396 120.200 -0.422 0.000 2.070 85 E HA -0.224 4.125 4.350 -0.003 0.000 0.197 85 E C 1.887 178.326 176.600 -0.268 0.000 1.004 85 E CA 1.561 57.759 56.400 -0.338 0.000 0.805 85 E CB -0.364 29.167 29.700 -0.283 0.000 0.744 85 E HN 0.507 nan 8.360 nan 0.000 0.451 86 A N 0.976 123.574 122.820 -0.370 0.000 1.883 86 A HA -0.181 4.138 4.320 -0.003 0.000 0.217 86 A C 2.564 180.107 177.584 -0.068 0.000 1.186 86 A CA 2.434 54.318 52.037 -0.255 0.000 0.624 86 A CB -0.868 17.917 19.000 -0.357 0.000 0.822 86 A HN 0.225 nan 8.150 nan 0.000 0.444 87 V N -2.202 117.663 119.914 -0.083 0.000 2.453 87 V HA -0.100 4.018 4.120 -0.003 0.000 0.247 87 V C 2.269 178.376 176.094 0.023 0.000 1.048 87 V CA 1.686 63.974 62.300 -0.020 0.000 1.049 87 V CB -0.966 30.830 31.823 -0.045 0.000 0.672 87 V HN 0.435 nan 8.190 nan 0.000 0.457 88 L N 1.479 122.678 121.223 -0.040 0.000 2.156 88 L HA -0.053 4.286 4.340 -0.003 0.000 0.208 88 L C 2.726 179.632 176.870 0.059 0.000 1.095 88 L CA 1.964 56.788 54.840 -0.027 0.000 0.770 88 L CB -0.769 41.214 42.059 -0.128 0.000 0.914 88 L HN 0.655 nan 8.230 nan 0.000 0.439 89 T N -4.818 109.772 114.554 0.058 0.000 3.040 89 T HA -0.049 4.300 4.350 -0.003 0.000 0.250 89 T C 0.550 175.333 174.700 0.138 0.000 1.058 89 T CA -0.340 61.827 62.100 0.110 0.000 0.988 89 T CB -0.370 68.512 68.868 0.023 0.000 0.993 89 T HN 0.107 nan 8.240 nan 0.000 0.519 90 Y N 2.523 122.843 120.300 0.035 0.000 2.721 90 Y HA 0.360 4.909 4.550 -0.003 0.000 0.329 90 Y C 1.455 177.292 175.900 -0.105 0.000 1.211 90 Y CA 0.954 59.042 58.100 -0.020 0.000 1.512 90 Y CB -0.195 38.254 38.460 -0.018 0.000 1.249 90 Y HN 0.412 nan 8.280 nan 0.000 0.549 91 G N 3.667 111.886 108.800 -0.968 0.000 2.234 91 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.235 91 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.235 91 G C 0.423 174.826 174.900 -0.829 0.000 0.997 91 G CA 0.580 45.113 45.100 -0.946 0.000 0.623 91 G HN 0.702 nan 8.290 nan 0.000 0.514 92 Y N -0.054 120.112 120.300 -0.222 0.000 2.664 92 Y HA 0.440 4.989 4.550 -0.003 0.000 0.278 92 Y C 1.327 177.143 175.900 -0.139 0.000 1.130 92 Y CA 0.351 58.364 58.100 -0.146 0.000 1.260 92 Y CB 0.580 38.981 38.460 -0.099 0.000 1.369 92 Y HN 0.175 nan 8.280 nan 0.000 0.499 93 E N 0.934 121.129 120.200 -0.007 0.000 2.146 93 E HA 0.181 4.530 4.350 -0.003 0.000 0.282 93 E C 0.461 176.967 176.600 -0.158 0.000 0.989 93 E CA 0.070 56.438 56.400 -0.053 0.000 0.799 93 E CB 1.778 31.467 29.700 -0.018 0.000 1.088 93 E HN 0.167 nan 8.360 nan 0.000 0.397 94 S N 3.977 119.556 115.700 -0.202 0.000 2.365 94 S HA -0.179 4.289 4.470 -0.003 0.000 0.225 94 S C 1.481 175.843 174.600 -0.397 0.000 1.039 94 S CA 1.020 59.033 58.200 -0.311 0.000 1.033 94 S CB -0.216 62.762 63.200 -0.370 0.000 0.887 94 S HN 0.577 nan 8.310 nan 0.000 0.447 95 H N -0.086 118.779 119.070 -0.342 0.000 2.299 95 H HA 0.016 4.571 4.556 -0.002 0.000 0.302 95 H C 2.254 176.950 175.328 -1.054 0.000 1.078 95 H CA 1.695 57.325 56.048 -0.697 0.000 1.323 95 H CB -0.586 28.792 29.762 -0.641 0.000 1.381 95 H HN 0.321 nan 8.280 nan 0.000 0.498 96 M N 0.903 120.222 119.600 -0.470 0.000 2.159 96 M HA -0.123 4.356 4.480 -0.003 0.000 0.263 96 M C 2.046 178.338 176.300 -0.013 0.000 1.063 96 M CA 1.451 56.634 55.300 -0.196 0.000 1.110 96 M CB -0.502 32.085 32.600 -0.021 0.000 1.374 96 M HN 0.057 nan 8.290 nan 0.000 0.411 97 T N -0.136 114.334 114.554 -0.141 0.000 2.708 97 T HA -0.186 4.163 4.350 -0.003 0.000 0.266 97 T C 1.739 176.454 174.700 0.025 0.000 1.037 97 T CA 1.810 63.809 62.100 -0.170 0.000 1.146 97 T CB -0.315 68.299 68.868 -0.423 0.000 0.865 97 T HN 0.571 nan 8.240 nan 0.000 0.435 98 E N 0.115 120.281 120.200 -0.055 0.000 2.106 98 E HA -0.072 4.276 4.350 -0.003 0.000 0.192 98 E C 1.884 178.640 176.600 0.261 0.000 0.984 98 E CA 0.788 57.224 56.400 0.060 0.000 0.806 98 E CB -0.184 29.523 29.700 0.010 0.000 0.750 98 E HN 0.613 nan 8.360 nan 0.000 0.458 99 F N 0.572 120.604 119.950 0.137 0.000 2.069 99 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 99 F C 2.259 178.124 175.800 0.109 0.000 1.113 99 F CA 0.474 58.562 58.000 0.146 0.000 1.214 99 F CB -0.121 39.062 39.000 0.305 0.000 0.978 99 F HN 0.071 nan 8.300 nan 0.000 0.474 100 L N -0.358 121.115 121.223 0.416 0.000 2.291 100 L HA -0.157 4.181 4.340 -0.003 0.000 0.214 100 L C 1.821 178.793 176.870 0.170 0.000 1.120 100 L CA 0.443 55.446 54.840 0.271 0.000 0.799 100 L CB -0.641 41.581 42.059 0.272 0.000 0.925 100 L HN 0.148 nan 8.230 nan 0.000 0.446 101 N N 0.564 119.400 118.700 0.228 0.000 2.216 101 N HA -0.110 4.629 4.740 -0.003 0.000 0.183 101 N C 1.719 177.280 175.510 0.085 0.000 1.017 101 N CA 1.175 54.317 53.050 0.155 0.000 0.861 101 N CB 0.078 38.657 38.487 0.154 0.000 0.986 101 N HN 0.340 nan 8.380 nan 0.000 0.428 102 K N -0.368 120.083 120.400 0.086 0.000 2.242 102 K HA 0.120 4.439 4.320 -0.003 0.000 0.200 102 K C 0.057 176.649 176.600 -0.014 0.000 1.050 102 K CA 0.446 56.757 56.287 0.040 0.000 0.981 102 K CB 0.282 32.815 32.500 0.055 0.000 0.795 102 K HN 0.094 nan 8.250 nan 0.000 0.477 103 L N -2.448 118.742 121.223 -0.055 0.000 2.397 103 L HA 0.571 4.909 4.340 -0.003 0.000 0.251 103 L C -1.404 175.338 176.870 -0.214 0.000 1.064 103 L CA -1.105 53.637 54.840 -0.163 0.000 0.859 103 L CB 1.059 42.953 42.059 -0.274 0.000 1.468 103 L HN -0.276 nan 8.230 nan 0.000 0.411 104 D N 0.358 120.590 120.400 -0.280 0.000 2.248 104 D HA 0.488 5.127 4.640 -0.003 0.000 0.246 104 D C -1.240 174.781 176.300 -0.465 0.000 1.027 104 D CA 0.227 54.079 54.000 -0.247 0.000 0.853 104 D CB 1.878 42.616 40.800 -0.103 0.000 1.243 104 D HN 0.377 nan 8.370 nan 0.000 0.462 105 F N 1.232 121.177 119.950 -0.009 0.000 2.405 105 F HA 0.253 4.778 4.527 -0.003 0.000 0.355 105 F C 0.300 176.129 175.800 0.049 0.000 1.121 105 F CA -0.789 57.210 58.000 -0.003 0.000 1.112 105 F CB 0.671 39.787 39.000 0.194 0.000 1.126 105 F HN 0.160 nan 8.300 nan 0.000 0.481 106 Y N 3.272 123.684 120.300 0.187 0.000 2.477 106 Y HA 0.441 4.989 4.550 -0.003 0.000 0.349 106 Y C -0.191 175.553 175.900 -0.259 0.000 0.977 106 Y CA -1.064 57.049 58.100 0.022 0.000 1.214 106 Y CB 0.704 39.252 38.460 0.147 0.000 1.124 106 Y HN 0.173 nan 8.280 nan 0.000 0.521 107 V N 6.232 126.146 119.914 0.000 0.000 2.370 107 V HA 0.233 4.352 4.120 -0.003 0.000 0.283 107 V C -0.251 175.787 176.094 -0.094 0.000 1.023 107 V CA -0.809 61.431 62.300 -0.099 0.000 0.857 107 V CB 1.816 33.669 31.823 0.052 0.000 0.985 107 V HN 0.656 nan 8.190 nan 0.000 0.443 108 L N 8.458 129.586 121.223 -0.158 0.000 2.313 108 L HA 0.453 4.792 4.340 -0.003 0.000 0.273 108 L C -1.284 175.633 176.870 0.079 0.000 1.028 108 L CA -1.834 52.995 54.840 -0.019 0.000 0.871 108 L CB 2.313 44.373 42.059 0.001 0.000 1.242 108 L HN 0.442 nan 8.230 nan 0.000 0.434 109 P HA -0.084 nan 4.420 nan 0.000 0.217 109 P C -0.011 177.379 177.300 0.151 0.000 1.150 109 P CA 0.873 64.100 63.100 0.211 0.000 0.832 109 P CB 0.476 32.402 31.700 0.376 0.000 0.787 110 V N 0.484 120.502 119.914 0.173 0.000 2.610 110 V HA 0.105 4.224 4.120 -0.003 0.000 0.298 110 V C 0.894 176.969 176.094 -0.031 0.000 1.067 110 V CA -0.462 61.858 62.300 0.034 0.000 0.894 110 V CB 1.893 33.769 31.823 0.089 0.000 1.015 110 V HN -0.147 nan 8.190 nan 0.000 0.432 111 L N 3.943 125.124 121.223 -0.071 0.000 2.084 111 L HA 0.337 4.675 4.340 -0.003 0.000 0.202 111 L C 1.354 178.128 176.870 -0.159 0.000 1.074 111 L CA 1.745 56.515 54.840 -0.118 0.000 0.757 111 L CB -0.190 41.734 42.059 -0.224 0.000 0.918 111 L HN 0.724 nan 8.230 nan 0.000 0.444 112 N N 0.367 118.993 118.700 -0.123 0.000 3.188 112 N HA 0.100 4.838 4.740 -0.003 0.000 0.279 112 N C 0.983 176.502 175.510 0.014 0.000 1.213 112 N CA 0.185 53.211 53.050 -0.039 0.000 1.138 112 N CB -0.420 38.095 38.487 0.045 0.000 1.417 112 N HN 0.412 nan 8.380 nan 0.000 0.526 113 I N -0.044 120.429 120.570 -0.163 0.000 2.252 113 I HA -0.230 3.938 4.170 -0.003 0.000 0.245 113 I C 1.265 177.310 176.117 -0.120 0.000 1.102 113 I CA 0.875 61.971 61.300 -0.340 0.000 1.385 113 I CB 0.020 37.495 38.000 -0.875 0.000 1.064 113 I HN 0.253 nan 8.210 nan 0.000 0.414 114 D N 1.010 121.376 120.400 -0.055 0.000 2.123 114 D HA -0.144 4.494 4.640 -0.003 0.000 0.196 114 D C 2.224 178.612 176.300 0.147 0.000 0.992 114 D CA 1.618 55.641 54.000 0.038 0.000 0.833 114 D CB -0.612 40.226 40.800 0.063 0.000 0.954 114 D HN 0.410 nan 8.370 nan 0.000 0.455 115 G N -0.500 108.443 108.800 0.239 0.000 2.394 115 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.215 115 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.215 115 G C 1.578 176.782 174.900 0.506 0.000 1.165 115 G CA 0.391 45.751 45.100 0.433 0.000 0.784 115 G HN 0.239 nan 8.290 nan 0.000 0.535 116 Y N 1.442 121.927 120.300 0.308 0.000 2.128 116 Y HA -0.095 4.454 4.550 -0.003 0.000 0.284 116 Y C 2.584 178.694 175.900 0.350 0.000 1.154 116 Y CA 1.160 59.456 58.100 0.326 0.000 1.149 116 Y CB -0.277 38.309 38.460 0.211 0.000 0.976 116 Y HN 0.186 nan 8.280 nan 0.000 0.505 117 I N -1.295 119.396 120.570 0.201 0.000 2.208 117 I HA -0.374 3.794 4.170 -0.003 0.000 0.245 117 I C 2.085 178.316 176.117 0.190 0.000 1.097 117 I CA 1.778 63.150 61.300 0.120 0.000 1.363 117 I CB -0.635 37.432 38.000 0.112 0.000 1.051 117 I HN 0.209 nan 8.210 nan 0.000 0.413 118 Y N 1.884 122.230 120.300 0.076 0.000 2.274 118 Y HA -0.298 4.250 4.550 -0.003 0.000 0.290 118 Y C 2.908 178.870 175.900 0.104 0.000 1.145 118 Y CA 2.047 60.151 58.100 0.006 0.000 1.203 118 Y CB -0.450 37.883 38.460 -0.212 0.000 0.984 118 Y HN 0.321 nan 8.280 nan 0.000 0.533 119 T N -4.168 110.578 114.554 0.320 0.000 2.995 119 T HA -0.202 4.146 4.350 -0.003 0.000 0.269 119 T C 1.520 176.351 174.700 0.218 0.000 1.091 119 T CA 1.147 63.428 62.100 0.301 0.000 1.128 119 T CB -0.704 68.483 68.868 0.532 0.000 0.891 119 T HN 0.449 nan 8.240 nan 0.000 0.492 120 W N 2.152 123.475 121.300 0.039 0.000 2.576 120 W HA 0.149 4.807 4.660 -0.003 0.000 0.270 120 W C 2.807 179.301 176.519 -0.041 0.000 1.255 120 W CA 1.125 58.470 57.345 0.000 0.000 1.314 120 W CB -0.047 29.301 29.460 -0.186 0.000 1.101 120 W HN 0.473 nan 8.180 nan 0.000 0.595 121 T N -4.511 110.094 114.554 0.085 0.000 3.000 121 T HA 0.191 4.540 4.350 -0.003 0.000 0.248 121 T C 1.602 176.194 174.700 -0.180 0.000 1.034 121 T CA 0.528 62.614 62.100 -0.024 0.000 1.060 121 T CB 0.276 69.125 68.868 -0.032 0.000 0.983 121 T HN -0.242 nan 8.240 nan 0.000 0.482 122 K N 0.349 120.517 120.400 -0.386 0.000 2.606 122 K HA 0.317 4.635 4.320 -0.003 0.000 0.199 122 K C -0.190 176.198 176.600 -0.354 0.000 1.403 122 K CA 0.153 56.130 56.287 -0.517 0.000 1.011 122 K CB 0.446 32.280 32.500 -1.109 0.000 1.623 122 K HN 0.236 nan 8.250 nan 0.000 0.512 123 N N 1.195 119.692 118.700 -0.338 0.000 2.558 123 N HA 0.100 4.838 4.740 -0.003 0.000 0.285 123 N C 0.239 175.797 175.510 0.079 0.000 1.112 123 N CA 0.087 53.122 53.050 -0.025 0.000 0.857 123 N CB 1.730 40.333 38.487 0.195 0.000 1.376 123 N HN -0.155 nan 8.380 nan 0.000 0.526 124 R N 3.165 123.653 120.500 -0.019 0.000 2.193 124 R HA 0.120 4.459 4.340 -0.003 0.000 0.229 124 R C 1.027 177.278 176.300 -0.081 0.000 1.110 124 R CA 1.597 57.626 56.100 -0.119 0.000 0.988 124 R CB 0.031 30.168 30.300 -0.271 0.000 0.871 124 R HN 0.558 nan 8.270 nan 0.000 0.458 125 M N -0.598 119.019 119.600 0.029 0.000 2.419 125 M HA 0.085 4.563 4.480 -0.003 0.000 0.252 125 M C -0.304 176.046 176.300 0.083 0.000 1.143 125 M CA -0.363 54.943 55.300 0.010 0.000 0.985 125 M CB -0.561 32.057 32.600 0.030 0.000 1.489 125 M HN 0.184 nan 8.290 nan 0.000 0.484 126 W N 1.932 123.266 121.300 0.058 0.000 2.170 126 W HA -0.021 4.637 4.660 -0.003 0.000 0.342 126 W C 1.047 177.605 176.519 0.064 0.000 1.294 126 W CA 0.773 58.186 57.345 0.113 0.000 1.246 126 W CB 0.773 30.404 29.460 0.284 0.000 1.156 126 W HN 0.316 nan 8.180 nan 0.000 0.572 127 R N 2.496 122.599 120.500 -0.662 0.000 2.302 127 R HA 0.103 4.441 4.340 -0.003 0.000 0.187 127 R C 0.527 176.680 176.300 -0.244 0.000 0.904 127 R CA 0.119 55.993 56.100 -0.378 0.000 1.105 127 R CB 0.201 30.232 30.300 -0.448 0.000 1.239 127 R HN 0.309 nan 8.270 nan 0.000 0.620 128 K N 0.867 120.896 120.400 -0.618 0.000 2.318 128 K HA 0.125 4.444 4.320 -0.003 0.000 0.243 128 K C 0.368 177.123 176.600 0.258 0.000 1.047 128 K CA 0.198 56.406 56.287 -0.132 0.000 0.937 128 K CB 0.609 32.990 32.500 -0.199 0.000 1.225 128 K HN 0.178 nan 8.250 nan 0.000 0.506 129 T N -1.015 113.682 114.554 0.238 0.000 2.715 129 T HA 0.160 4.508 4.350 -0.003 0.000 0.320 129 T C 0.791 175.684 174.700 0.320 0.000 1.046 129 T CA -0.343 61.899 62.100 0.237 0.000 0.983 129 T CB 0.434 69.350 68.868 0.080 0.000 1.183 129 T HN 0.342 nan 8.240 nan 0.000 0.522 130 R N 0.413 120.980 120.500 0.111 0.000 2.629 130 R HA 0.272 4.610 4.340 -0.003 0.000 0.386 130 R C 0.418 176.624 176.300 -0.157 0.000 1.071 130 R CA -0.242 55.839 56.100 -0.030 0.000 1.104 130 R CB -0.125 30.116 30.300 -0.099 0.000 1.370 130 R HN 0.850 nan 8.270 nan 0.000 0.574 131 S N 0.295 115.775 115.700 -0.367 0.000 2.592 131 S HA 0.221 4.690 4.470 -0.003 0.000 0.271 131 S C 0.720 174.936 174.600 -0.639 0.000 1.326 131 S CA -0.479 57.036 58.200 -1.143 0.000 1.024 131 S CB 1.254 63.792 63.200 -1.103 0.000 0.921 131 S HN 0.254 nan 8.310 nan 0.000 0.527 132 T N 0.747 114.901 114.554 -0.665 0.000 2.868 132 T HA 0.381 4.729 4.350 -0.003 0.000 0.292 132 T C -0.395 174.221 174.700 -0.139 0.000 1.028 132 T CA -0.889 61.089 62.100 -0.203 0.000 1.059 132 T CB 0.052 68.918 68.868 -0.004 0.000 0.991 132 T HN 0.685 nan 8.240 nan 0.000 0.531 133 N N 0.614 119.278 118.700 -0.060 0.000 2.296 133 N HA 0.486 5.224 4.740 -0.003 0.000 0.294 133 N C -0.506 174.996 175.510 -0.013 0.000 1.033 133 N CA -0.555 52.478 53.050 -0.027 0.000 0.839 133 N CB 2.036 40.487 38.487 -0.060 0.000 1.395 133 N HN 0.992 nan 8.380 nan 0.000 0.479 134 A N 0.581 123.406 122.820 0.009 0.000 2.546 134 A HA 0.430 4.748 4.320 -0.003 0.000 0.243 134 A C 1.359 178.942 177.584 -0.002 0.000 1.063 134 A CA 1.017 53.062 52.037 0.013 0.000 0.757 134 A CB -0.495 18.520 19.000 0.025 0.000 0.991 134 A HN 1.006 nan 8.150 nan 0.000 0.503 135 G N 0.813 109.612 108.800 -0.001 0.000 2.179 135 G HA2 -0.090 3.869 3.960 -0.003 0.000 0.260 135 G HA3 -0.090 3.869 3.960 -0.003 0.000 0.260 135 G C 0.446 175.335 174.900 -0.018 0.000 0.977 135 G CA 1.099 46.195 45.100 -0.007 0.000 0.641 135 G HN 1.992 nan 8.290 nan 0.000 0.533 136 T N -1.853 112.686 114.554 -0.025 0.000 2.843 136 T HA 0.599 4.948 4.350 -0.003 0.000 0.302 136 T C 1.457 176.143 174.700 -0.024 0.000 1.232 136 T CA 1.144 63.224 62.100 -0.033 0.000 1.009 136 T CB 1.184 70.015 68.868 -0.061 0.000 1.254 136 T HN 0.788 nan 8.240 nan 0.000 0.504 137 T N -0.560 113.983 114.554 -0.019 0.000 3.081 137 T HA 0.173 4.521 4.350 -0.003 0.000 0.255 137 T C 1.112 175.805 174.700 -0.012 0.000 1.113 137 T CA 0.033 62.127 62.100 -0.010 0.000 1.082 137 T CB -0.795 68.072 68.868 -0.002 0.000 0.939 137 T HN 0.575 nan 8.240 nan 0.000 0.506 138 c N 2.698 121.285 118.600 -0.022 0.000 2.657 138 c HA 0.425 4.994 4.570 -0.003 0.000 0.420 138 c C 0.528 174.616 174.090 -0.004 0.000 1.323 138 c CA -0.934 55.390 56.329 -0.009 0.000 1.894 138 c CB -0.914 41.565 42.510 -0.051 0.000 2.681 138 c HN 0.474 nan 8.230 nan 0.000 0.613 139 I N 2.716 123.329 120.570 0.072 0.000 2.474 139 I HA 0.674 4.842 4.170 -0.003 0.000 0.294 139 I C 0.548 176.799 176.117 0.223 0.000 1.005 139 I CA 0.615 61.962 61.300 0.079 0.000 1.113 139 I CB 0.617 38.605 38.000 -0.021 0.000 1.289 139 I HN 1.031 nan 8.210 nan 0.000 0.436 140 G N 4.185 113.066 108.800 0.135 0.000 2.697 140 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.686 140 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.686 140 G C -0.751 174.275 174.900 0.211 0.000 1.179 140 G CA -0.959 44.262 45.100 0.202 0.000 0.765 140 G HN 0.635 nan 8.290 nan 0.000 0.649 141 T N 1.281 115.932 114.554 0.162 0.000 2.863 141 T HA 0.527 4.875 4.350 -0.003 0.000 0.285 141 T C -0.515 174.243 174.700 0.097 0.000 1.009 141 T CA -0.419 61.772 62.100 0.151 0.000 0.989 141 T CB 1.857 70.735 68.868 0.018 0.000 1.004 141 T HN 0.715 nan 8.240 nan 0.000 0.455 142 D N 3.525 123.984 120.400 0.099 0.000 2.338 142 D HA 0.157 4.796 4.640 -0.003 0.000 0.255 142 D C -1.168 175.257 176.300 0.207 0.000 1.237 142 D CA -2.151 51.949 54.000 0.166 0.000 0.883 142 D CB 1.379 42.276 40.800 0.162 0.000 1.087 142 D HN 0.108 nan 8.370 nan 0.000 0.485 143 P HA -0.122 nan 4.420 nan 0.000 0.220 143 P C 0.728 178.343 177.300 0.525 0.000 1.148 143 P CA 0.651 63.884 63.100 0.220 0.000 0.803 143 P CB 0.388 32.095 31.700 0.012 0.000 0.782 144 N N -0.309 118.746 118.700 0.593 0.000 2.362 144 N HA 0.007 4.746 4.740 -0.003 0.000 0.204 144 N C 0.844 176.598 175.510 0.408 0.000 1.166 144 N CA 0.122 53.511 53.050 0.565 0.000 0.831 144 N CB -0.219 38.530 38.487 0.436 0.000 1.008 144 N HN -0.107 nan 8.380 nan 0.000 0.472 145 R N -0.867 119.843 120.500 0.349 0.000 2.565 145 R HA 0.225 4.563 4.340 -0.003 0.000 0.347 145 R C 0.314 176.779 176.300 0.276 0.000 1.010 145 R CA -0.079 56.163 56.100 0.237 0.000 1.126 145 R CB -0.316 30.050 30.300 0.110 0.000 1.331 145 R HN 0.256 nan 8.270 nan 0.000 0.552 146 N N 0.033 118.923 118.700 0.316 0.000 2.205 146 N HA 0.119 4.857 4.740 -0.003 0.000 0.201 146 N C -0.655 174.814 175.510 -0.067 0.000 1.128 146 N CA -0.035 53.105 53.050 0.151 0.000 0.867 146 N CB 0.475 38.920 38.487 -0.069 0.000 0.996 146 N HN -0.105 nan 8.380 nan 0.000 0.503 147 F N 0.777 120.792 119.950 0.108 0.000 2.403 147 F HA 0.191 4.716 4.527 -0.003 0.000 0.326 147 F C 1.052 176.877 175.800 0.043 0.000 1.081 147 F CA -0.877 57.078 58.000 -0.075 0.000 1.041 147 F CB 0.692 39.641 39.000 -0.085 0.000 1.234 147 F HN -0.135 nan 8.300 nan 0.000 0.503 148 D N 2.276 122.737 120.400 0.102 0.000 2.671 148 D HA 0.273 4.912 4.640 -0.003 0.000 0.228 148 D C -0.874 175.644 176.300 0.363 0.000 1.102 148 D CA 0.284 54.407 54.000 0.206 0.000 1.044 148 D CB -0.307 40.592 40.800 0.165 0.000 1.113 148 D HN 0.529 nan 8.370 nan 0.000 0.480 149 A N 1.103 124.074 122.820 0.251 0.000 2.702 149 A HA 0.562 4.880 4.320 -0.003 0.000 0.305 149 A C 0.949 178.254 177.584 -0.464 0.000 1.213 149 A CA -0.235 51.792 52.037 -0.016 0.000 0.745 149 A CB 0.595 19.756 19.000 0.269 0.000 1.161 149 A HN 0.361 nan 8.150 nan 0.000 0.445 150 G N 0.950 109.374 108.800 -0.627 0.000 2.356 150 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.296 150 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.296 150 G C 0.236 175.070 174.900 -0.111 0.000 1.022 150 G CA 0.559 45.378 45.100 -0.469 0.000 0.961 150 G HN 1.668 nan 8.290 nan 0.000 0.510 151 W N -0.774 120.443 121.300 -0.139 0.000 2.476 151 W HA 0.272 4.930 4.660 -0.003 0.000 0.338 151 W C 1.295 177.785 176.519 -0.048 0.000 1.328 151 W CA 0.668 57.974 57.345 -0.065 0.000 1.300 151 W CB -0.201 29.224 29.460 -0.057 0.000 1.252 151 W HN 0.967 nan 8.180 nan 0.000 0.568 152 c N 4.849 122.975 118.600 -0.790 0.000 4.297 152 c HA -0.315 4.254 4.570 -0.003 0.000 0.290 152 c C 2.147 175.995 174.090 -0.403 0.000 1.444 152 c CA 2.013 57.855 56.329 -0.812 0.000 1.982 152 c CB -2.536 39.077 42.510 -1.495 0.000 1.276 152 c HN 0.935 nan 8.230 nan 0.000 0.797 153 T N -4.286 110.134 114.554 -0.224 0.000 3.054 153 T HA 0.289 4.638 4.350 -0.003 0.000 0.259 153 T C 0.598 175.251 174.700 -0.078 0.000 1.092 153 T CA 1.466 63.496 62.100 -0.116 0.000 1.121 153 T CB 0.387 69.223 68.868 -0.053 0.000 0.912 153 T HN 0.914 nan 8.240 nan 0.000 0.489 154 T N -1.071 113.441 114.554 -0.071 0.000 2.957 154 T HA 0.479 4.827 4.350 -0.003 0.000 0.336 154 T C 0.493 175.175 174.700 -0.030 0.000 1.462 154 T CA 0.381 62.455 62.100 -0.043 0.000 1.073 154 T CB 0.914 69.768 68.868 -0.022 0.000 1.319 154 T HN 0.901 nan 8.240 nan 0.000 0.485 155 G N 1.397 110.178 108.800 -0.031 0.000 2.168 155 G HA2 0.148 4.107 3.960 -0.003 0.000 0.257 155 G HA3 0.148 4.107 3.960 -0.003 0.000 0.257 155 G C 0.247 175.133 174.900 -0.024 0.000 0.997 155 G CA 0.474 45.565 45.100 -0.015 0.000 0.708 155 G HN 1.415 nan 8.290 nan 0.000 0.520 156 A N -1.310 121.473 122.820 -0.061 0.000 2.485 156 A HA 0.948 5.266 4.320 -0.003 0.000 0.292 156 A C -0.006 177.533 177.584 -0.075 0.000 1.147 156 A CA 0.488 52.480 52.037 -0.075 0.000 0.750 156 A CB 1.770 20.680 19.000 -0.150 0.000 1.331 156 A HN 1.546 nan 8.150 nan 0.000 0.419 157 S N -1.105 114.573 115.700 -0.036 0.000 2.532 157 S HA 0.538 5.007 4.470 -0.003 0.000 0.301 157 S C 0.810 175.457 174.600 0.078 0.000 1.083 157 S CA 0.299 58.504 58.200 0.008 0.000 1.025 157 S CB 1.215 64.438 63.200 0.038 0.000 1.056 157 S HN 1.365 nan 8.310 nan 0.000 0.494 158 T N -0.149 114.447 114.554 0.071 0.000 3.144 158 T HA 0.210 4.558 4.350 -0.003 0.000 0.249 158 T C 0.046 174.873 174.700 0.212 0.000 1.089 158 T CA -0.185 62.017 62.100 0.169 0.000 0.989 158 T CB -0.169 68.731 68.868 0.054 0.000 0.992 158 T HN 0.464 nan 8.240 nan 0.000 0.540 159 D N 2.108 122.555 120.400 0.079 0.000 2.274 159 D HA 0.304 4.942 4.640 -0.003 0.000 0.239 159 D C -1.906 174.122 176.300 -0.453 0.000 1.104 159 D CA -2.503 51.414 54.000 -0.139 0.000 0.840 159 D CB 2.239 42.989 40.800 -0.083 0.000 1.100 159 D HN -0.062 nan 8.370 nan 0.000 0.477 160 P HA -0.058 nan 4.420 nan 0.000 0.221 160 P C 1.021 178.066 177.300 -0.424 0.000 1.145 160 P CA 0.719 63.142 63.100 -1.128 0.000 0.795 160 P CB 0.250 31.502 31.700 -0.747 0.000 0.775 161 c N -1.594 116.856 118.600 -0.250 0.000 2.562 161 c HA 0.115 4.684 4.570 -0.003 0.000 0.266 161 c C 0.803 174.844 174.090 -0.082 0.000 1.382 161 c CA -0.110 56.149 56.329 -0.116 0.000 1.742 161 c CB -1.415 41.047 42.510 -0.081 0.000 1.812 161 c HN 0.206 nan 8.230 nan 0.000 0.559 162 D N 0.764 121.113 120.400 -0.084 0.000 2.253 162 D HA 0.132 4.770 4.640 -0.003 0.000 0.249 162 D C 0.994 177.266 176.300 -0.048 0.000 1.049 162 D CA -0.298 53.671 54.000 -0.051 0.000 0.929 162 D CB 0.536 41.320 40.800 -0.026 0.000 1.176 162 D HN 0.135 nan 8.370 nan 0.000 0.437 163 E N -0.176 119.973 120.200 -0.084 0.000 2.338 163 E HA -0.077 4.271 4.350 -0.003 0.000 0.197 163 E C 1.014 177.572 176.600 -0.070 0.000 1.007 163 E CA 0.892 57.210 56.400 -0.136 0.000 0.849 163 E CB -0.029 29.575 29.700 -0.159 0.000 0.774 163 E HN 0.521 nan 8.360 nan 0.000 0.506 164 T N -2.161 112.386 114.554 -0.011 0.000 3.248 164 T HA 0.045 4.393 4.350 -0.003 0.000 0.271 164 T C 0.274 175.022 174.700 0.080 0.000 1.005 164 T CA -0.691 61.425 62.100 0.028 0.000 0.902 164 T CB -0.640 68.230 68.868 0.003 0.000 1.102 164 T HN -0.072 nan 8.240 nan 0.000 0.548 165 Y N 2.495 122.774 120.300 -0.036 0.000 2.805 165 Y HA 0.165 4.714 4.550 -0.003 0.000 0.331 165 Y C 1.531 177.443 175.900 0.020 0.000 1.241 165 Y CA -1.458 56.629 58.100 -0.020 0.000 1.546 165 Y CB 0.215 38.666 38.460 -0.015 0.000 1.248 165 Y HN 0.549 nan 8.280 nan 0.000 0.559 166 c N 4.283 122.659 118.600 -0.374 0.000 2.626 166 c HA 0.666 5.234 4.570 -0.003 0.000 0.266 166 c C 1.094 175.004 174.090 -0.299 0.000 1.317 166 c CA 0.010 56.164 56.329 -0.293 0.000 1.716 166 c CB -1.536 40.717 42.510 -0.429 0.000 1.819 166 c HN 1.418 nan 8.230 nan 0.000 0.578 167 G N 0.649 108.729 108.800 -1.200 0.000 2.710 167 G HA2 -0.084 3.875 3.960 -0.003 0.000 0.668 167 G HA3 -0.084 3.875 3.960 -0.003 0.000 0.668 167 G C 0.408 175.204 174.900 -0.174 0.000 1.320 167 G CA -0.095 44.533 45.100 -0.786 0.000 0.860 167 G HN 0.445 nan 8.290 nan 0.000 0.538 168 S N 0.002 115.710 115.700 0.013 0.000 2.428 168 S HA 0.438 4.906 4.470 -0.003 0.000 0.230 168 S C 1.058 175.671 174.600 0.021 0.000 1.014 168 S CA 2.364 60.632 58.200 0.112 0.000 0.957 168 S CB -0.234 62.997 63.200 0.051 0.000 0.784 168 S HN 2.106 nan 8.310 nan 0.000 0.499 169 A N -0.089 122.582 122.820 -0.248 0.000 2.567 169 A HA 0.705 5.024 4.320 -0.003 0.000 0.291 169 A C -0.943 175.980 177.584 -1.103 0.000 1.048 169 A CA -0.444 51.036 52.037 -0.929 0.000 0.661 169 A CB 0.020 18.691 19.000 -0.548 0.000 1.288 169 A HN 0.464 nan 8.150 nan 0.000 0.424 170 A N 0.465 122.289 122.820 -1.660 0.000 2.584 170 A HA 0.445 4.764 4.320 -0.003 0.000 0.239 170 A C 0.710 177.929 177.584 -0.609 0.000 1.043 170 A CA 1.388 52.800 52.037 -1.042 0.000 0.756 170 A CB -0.835 17.711 19.000 -0.757 0.000 0.963 170 A HN 1.533 nan 8.150 nan 0.000 0.511 171 E N 0.834 120.709 120.200 -0.542 0.000 2.791 171 E HA -0.260 4.089 4.350 -0.003 0.000 0.271 171 E C 1.222 177.618 176.600 -0.340 0.000 1.044 171 E CA 0.728 56.836 56.400 -0.486 0.000 0.814 171 E CB -1.979 27.451 29.700 -0.450 0.000 1.400 171 E HN 1.092 nan 8.360 nan 0.000 0.423 172 S N -0.612 114.905 115.700 -0.306 0.000 2.423 172 S HA -0.115 4.354 4.470 -0.003 0.000 0.231 172 S C 0.829 175.340 174.600 -0.148 0.000 1.014 172 S CA 0.595 58.673 58.200 -0.203 0.000 0.965 172 S CB 0.242 63.339 63.200 -0.171 0.000 0.785 172 S HN 0.184 nan 8.310 nan 0.000 0.495 173 E N 1.645 121.739 120.200 -0.177 0.000 2.313 173 E HA 0.284 4.632 4.350 -0.003 0.000 0.276 173 E C 0.564 177.092 176.600 -0.120 0.000 1.031 173 E CA -0.228 56.096 56.400 -0.127 0.000 0.857 173 E CB 0.988 30.604 29.700 -0.140 0.000 1.040 173 E HN 0.367 nan 8.360 nan 0.000 0.408 174 K N 1.876 122.252 120.400 -0.040 0.000 2.103 174 K HA -0.212 4.106 4.320 -0.003 0.000 0.207 174 K C 1.389 177.946 176.600 -0.072 0.000 1.048 174 K CA 1.514 57.779 56.287 -0.035 0.000 0.930 174 K CB 0.160 32.675 32.500 0.025 0.000 0.716 174 K HN 0.341 nan 8.250 nan 0.000 0.444 175 E N -0.307 119.842 120.200 -0.085 0.000 2.072 175 E HA -0.128 4.221 4.350 -0.003 0.000 0.190 175 E C 2.111 178.624 176.600 -0.146 0.000 0.982 175 E CA 1.826 58.161 56.400 -0.107 0.000 0.803 175 E CB -0.323 29.302 29.700 -0.124 0.000 0.755 175 E HN 0.429 nan 8.360 nan 0.000 0.453 176 T N -0.536 113.873 114.554 -0.240 0.000 2.857 176 T HA -0.135 4.213 4.350 -0.003 0.000 0.266 176 T C 1.900 176.357 174.700 -0.405 0.000 1.048 176 T CA 1.329 63.182 62.100 -0.412 0.000 1.139 176 T CB -0.157 68.253 68.868 -0.764 0.000 0.874 176 T HN 0.015 nan 8.240 nan 0.000 0.455 177 K N 2.108 122.324 120.400 -0.306 0.000 2.057 177 K HA 0.125 4.443 4.320 -0.003 0.000 0.207 177 K C 2.482 179.017 176.600 -0.109 0.000 1.049 177 K CA 1.344 57.496 56.287 -0.225 0.000 0.931 177 K CB -0.885 31.516 32.500 -0.165 0.000 0.714 177 K HN 0.376 nan 8.250 nan 0.000 0.440 178 A N 1.021 123.803 122.820 -0.063 0.000 1.902 178 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 178 A C 2.230 179.869 177.584 0.092 0.000 1.181 178 A CA 1.632 53.678 52.037 0.015 0.000 0.623 178 A CB -0.728 18.274 19.000 0.004 0.000 0.818 178 A HN 0.449 nan 8.150 nan 0.000 0.443 179 L N -0.882 120.395 121.223 0.089 0.000 2.027 179 L HA -0.059 4.280 4.340 -0.003 0.000 0.206 179 L C 2.791 179.770 176.870 0.181 0.000 1.074 179 L CA 1.463 56.423 54.840 0.201 0.000 0.745 179 L CB -0.356 41.873 42.059 0.285 0.000 0.898 179 L HN 0.364 nan 8.230 nan 0.000 0.433 180 A N -0.451 122.389 122.820 0.033 0.000 1.902 180 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 180 A C 1.889 179.546 177.584 0.122 0.000 1.181 180 A CA 1.926 53.906 52.037 -0.095 0.000 0.623 180 A CB -0.709 18.000 19.000 -0.486 0.000 0.818 180 A HN 0.501 nan 8.150 nan 0.000 0.443 181 D N -1.123 119.326 120.400 0.081 0.000 2.117 181 D HA -0.138 4.501 4.640 -0.003 0.000 0.197 181 D C 1.611 177.997 176.300 0.144 0.000 0.987 181 D CA 1.285 55.346 54.000 0.101 0.000 0.829 181 D CB -0.417 40.425 40.800 0.070 0.000 0.961 181 D HN 0.486 nan 8.370 nan 0.000 0.460 182 F N 1.136 121.130 119.950 0.073 0.000 2.146 182 F HA -0.084 4.441 4.527 -0.003 0.000 0.298 182 F C 2.182 178.040 175.800 0.096 0.000 1.096 182 F CA 1.088 59.138 58.000 0.084 0.000 1.275 182 F CB -0.139 38.935 39.000 0.124 0.000 1.008 182 F HN -0.127 nan 8.300 nan 0.000 0.480 183 I N 0.001 120.703 120.570 0.220 0.000 2.252 183 I HA -0.264 3.905 4.170 -0.003 0.000 0.245 183 I C 2.512 178.670 176.117 0.068 0.000 1.102 183 I CA 1.171 62.550 61.300 0.132 0.000 1.385 183 I CB -0.514 37.615 38.000 0.216 0.000 1.064 183 I HN 0.089 nan 8.210 nan 0.000 0.414 184 R N 0.705 121.297 120.500 0.154 0.000 2.096 184 R HA -0.144 4.195 4.340 -0.003 0.000 0.235 184 R C 1.930 178.222 176.300 -0.013 0.000 1.127 184 R CA 1.356 57.510 56.100 0.090 0.000 0.968 184 R CB -0.329 30.063 30.300 0.152 0.000 0.861 184 R HN 0.387 nan 8.270 nan 0.000 0.440 185 N N 0.499 119.155 118.700 -0.073 0.000 2.459 185 N HA -0.055 4.683 4.740 -0.003 0.000 0.181 185 N C -0.227 175.178 175.510 -0.174 0.000 1.046 185 N CA 0.800 53.775 53.050 -0.125 0.000 0.904 185 N CB 0.059 38.451 38.487 -0.159 0.000 0.964 185 N HN 0.186 nan 8.380 nan 0.000 0.444 186 N N 0.211 118.777 118.700 -0.223 0.000 2.626 186 N HA 0.036 4.775 4.740 -0.003 0.000 0.249 186 N C 0.324 175.822 175.510 -0.020 0.000 1.021 186 N CA 0.105 53.059 53.050 -0.160 0.000 0.886 186 N CB 1.603 39.892 38.487 -0.329 0.000 1.149 186 N HN 0.018 nan 8.380 nan 0.000 0.517 187 S N 0.989 116.691 115.700 0.002 0.000 2.394 187 S HA -0.369 4.099 4.470 -0.003 0.000 0.273 187 S C 1.542 176.161 174.600 0.032 0.000 1.383 187 S CA 2.385 60.589 58.200 0.008 0.000 1.557 187 S CB -1.288 61.914 63.200 0.004 0.000 2.068 187 S HN 0.642 nan 8.310 nan 0.000 0.740 188 S N 0.878 116.616 115.700 0.064 0.000 2.492 188 S HA 0.458 4.926 4.470 -0.003 0.000 0.218 188 S C 0.612 175.270 174.600 0.097 0.000 1.016 188 S CA 0.003 58.254 58.200 0.084 0.000 0.916 188 S CB -0.366 62.912 63.200 0.130 0.000 0.791 188 S HN 0.671 nan 8.310 nan 0.000 0.513 189 I N 2.773 123.427 120.570 0.140 0.000 2.379 189 I HA 0.252 4.421 4.170 -0.003 0.000 0.290 189 I C 0.847 177.043 176.117 0.131 0.000 1.063 189 I CA -0.463 60.943 61.300 0.175 0.000 1.351 189 I CB 1.081 39.245 38.000 0.274 0.000 1.410 189 I HN 0.064 nan 8.210 nan 0.000 0.505 190 K N 4.952 125.433 120.400 0.136 0.000 2.367 190 K HA 0.423 4.742 4.320 -0.003 0.000 0.195 190 K C 0.126 176.890 176.600 0.273 0.000 1.060 190 K CA 0.194 56.581 56.287 0.166 0.000 1.022 190 K CB 0.944 33.528 32.500 0.139 0.000 0.894 190 K HN 0.653 nan 8.250 nan 0.000 0.540 191 A N 0.500 123.489 122.820 0.283 0.000 2.572 191 A HA 0.598 4.917 4.320 -0.003 0.000 0.295 191 A C -2.063 175.776 177.584 0.424 0.000 1.072 191 A CA -0.663 51.600 52.037 0.376 0.000 0.691 191 A CB 1.212 20.432 19.000 0.367 0.000 1.291 191 A HN 0.130 nan 8.150 nan 0.000 0.404 192 Y N 1.448 121.937 120.300 0.316 0.000 2.391 192 Y HA 0.742 5.291 4.550 -0.003 0.000 0.341 192 Y C -1.564 174.560 175.900 0.373 0.000 0.965 192 Y CA -0.946 57.359 58.100 0.342 0.000 1.067 192 Y CB 1.521 40.120 38.460 0.232 0.000 1.199 192 Y HN 0.623 nan 8.280 nan 0.000 0.450 193 L N 5.945 127.007 121.223 -0.268 0.000 2.409 193 L HA 0.555 4.893 4.340 -0.003 0.000 0.272 193 L C -0.587 176.076 176.870 -0.344 0.000 0.980 193 L CA -0.813 53.967 54.840 -0.100 0.000 0.826 193 L CB 2.334 44.410 42.059 0.028 0.000 1.268 193 L HN 0.654 nan 8.230 nan 0.000 0.407 194 T N 4.045 118.517 114.554 -0.136 0.000 2.824 194 T HA 0.638 4.986 4.350 -0.003 0.000 0.282 194 T C -0.706 174.100 174.700 0.178 0.000 0.993 194 T CA -0.443 61.623 62.100 -0.058 0.000 0.967 194 T CB 0.806 69.628 68.868 -0.077 0.000 0.960 194 T HN 0.259 nan 8.240 nan 0.000 0.441 195 I N 5.916 126.567 120.570 0.135 0.000 2.354 195 I HA 0.466 4.634 4.170 -0.003 0.000 0.292 195 I C 0.549 176.766 176.117 0.167 0.000 0.989 195 I CA -0.549 60.859 61.300 0.180 0.000 1.188 195 I CB 1.015 39.073 38.000 0.097 0.000 1.342 195 I HN 0.726 nan 8.210 nan 0.000 0.457 196 H N 3.132 122.298 119.070 0.160 0.000 2.906 196 H HA 0.683 5.237 4.556 -0.003 0.000 0.337 196 H C -0.465 175.011 175.328 0.246 0.000 1.257 196 H CA -0.662 55.511 56.048 0.209 0.000 1.192 196 H CB 2.659 32.533 29.762 0.187 0.000 1.912 196 H HN 0.630 nan 8.280 nan 0.000 0.573 197 S N -0.054 115.918 115.700 0.453 0.000 2.618 197 S HA 0.540 5.009 4.470 -0.003 0.000 0.277 197 S C -1.369 173.477 174.600 0.410 0.000 1.138 197 S CA -0.852 57.588 58.200 0.400 0.000 0.844 197 S CB 1.867 65.332 63.200 0.442 0.000 1.127 197 S HN 0.617 nan 8.310 nan 0.000 0.474 198 Y N -1.581 118.806 120.300 0.145 0.000 2.675 198 Y HA 0.927 5.476 4.550 -0.003 0.000 0.328 198 Y C 0.862 176.733 175.900 -0.048 0.000 1.092 198 Y CA -0.852 57.258 58.100 0.018 0.000 1.190 198 Y CB 1.103 39.509 38.460 -0.090 0.000 1.350 198 Y HN 0.758 nan 8.280 nan 0.000 0.525 199 S N -1.858 113.860 115.700 0.029 0.000 4.452 199 S HA -0.134 4.334 4.470 -0.003 0.000 0.076 199 S C -0.524 173.946 174.600 -0.216 0.000 0.859 199 S CA 0.083 58.226 58.200 -0.095 0.000 0.979 199 S CB -0.997 62.081 63.200 -0.205 0.000 0.500 199 S HN 0.798 nan 8.310 nan 0.000 0.778 200 Q N 0.175 119.742 119.800 -0.387 0.000 2.455 200 Q HA -0.133 4.205 4.340 -0.003 0.000 0.343 200 Q C -0.685 174.759 176.000 -0.927 0.000 1.458 200 Q CA 1.130 56.299 55.803 -1.057 0.000 0.923 200 Q CB -1.165 27.124 28.738 -0.749 0.000 1.149 200 Q HN 0.638 nan 8.270 nan 0.000 0.357 201 M N 0.869 120.143 119.600 -0.543 0.000 2.593 201 M HA 0.631 5.110 4.480 -0.003 0.000 0.290 201 M C -0.554 175.773 176.300 0.045 0.000 1.244 201 M CA -0.787 54.432 55.300 -0.135 0.000 0.857 201 M CB 2.172 34.685 32.600 -0.145 0.000 1.738 201 M HN 0.159 nan 8.290 nan 0.000 0.461 202 I N 3.260 123.845 120.570 0.026 0.000 2.382 202 I HA 0.456 4.625 4.170 -0.003 0.000 0.286 202 I C -1.146 174.956 176.117 -0.026 0.000 1.002 202 I CA -0.569 60.609 61.300 -0.203 0.000 1.135 202 I CB 1.202 38.964 38.000 -0.397 0.000 1.288 202 I HN 0.484 nan 8.210 nan 0.000 0.448 203 L N 7.053 128.254 121.223 -0.038 0.000 2.331 203 L HA 0.584 4.922 4.340 -0.003 0.000 0.275 203 L C -0.806 176.094 176.870 0.050 0.000 1.022 203 L CA -0.916 53.873 54.840 -0.085 0.000 0.812 203 L CB 1.439 43.396 42.059 -0.169 0.000 1.257 203 L HN 0.481 nan 8.230 nan 0.000 0.435 204 Y N 0.505 120.760 120.300 -0.074 0.000 2.634 204 Y HA 0.771 5.320 4.550 -0.003 0.000 0.340 204 Y C -2.913 172.785 175.900 -0.336 0.000 1.058 204 Y CA -3.600 54.343 58.100 -0.261 0.000 1.081 204 Y CB 0.156 38.395 38.460 -0.368 0.000 1.295 204 Y HN 0.276 nan 8.280 nan 0.000 0.487 205 P HA 0.083 nan 4.420 nan 0.000 0.269 205 P C -1.404 175.613 177.300 -0.471 0.000 1.217 205 P CA 0.431 63.161 63.100 -0.616 0.000 0.783 205 P CB 0.293 31.217 31.700 -1.295 0.000 0.898 206 Y N -0.439 119.678 120.300 -0.306 0.000 2.496 206 Y HA 0.307 4.855 4.550 -0.002 0.000 0.331 206 Y C 1.657 177.350 175.900 -0.346 0.000 1.140 206 Y CA 0.259 58.125 58.100 -0.391 0.000 1.166 206 Y CB 1.565 39.673 38.460 -0.586 0.000 1.249 206 Y HN 0.250 nan 8.280 nan 0.000 0.479 207 S N -0.150 115.481 115.700 -0.114 0.000 2.506 207 S HA -0.055 4.413 4.470 -0.003 0.000 0.219 207 S C 1.013 175.571 174.600 -0.069 0.000 1.031 207 S CA -0.084 58.047 58.200 -0.115 0.000 0.911 207 S CB -0.031 63.124 63.200 -0.074 0.000 0.812 207 S HN 0.757 nan 8.310 nan 0.000 0.497 208 Y N 1.274 121.575 120.300 0.003 0.000 2.490 208 Y HA 0.524 5.072 4.550 -0.003 0.000 0.281 208 Y C 0.091 175.923 175.900 -0.113 0.000 1.174 208 Y CA -0.414 57.664 58.100 -0.037 0.000 1.295 208 Y CB 0.052 38.529 38.460 0.028 0.000 1.062 208 Y HN -0.014 nan 8.280 nan 0.000 0.522 209 D N -1.173 119.017 120.400 -0.350 0.000 2.663 209 D HA 0.071 4.709 4.640 -0.003 0.000 0.233 209 D C -0.842 175.274 176.300 -0.307 0.000 1.240 209 D CA -0.696 53.114 54.000 -0.316 0.000 0.774 209 D CB 0.663 41.255 40.800 -0.347 0.000 1.443 209 D HN 0.053 nan 8.370 nan 0.000 0.441 210 Y N 1.016 121.261 120.300 -0.091 0.000 2.578 210 Y HA -0.015 4.533 4.550 -0.003 0.000 0.297 210 Y C 1.307 177.169 175.900 -0.064 0.000 1.176 210 Y CA 0.111 58.171 58.100 -0.067 0.000 1.315 210 Y CB 0.282 38.715 38.460 -0.044 0.000 1.031 210 Y HN 0.123 nan 8.280 nan 0.000 0.524 211 K N 0.960 121.369 120.400 0.016 0.000 2.380 211 K HA 0.221 4.540 4.320 -0.003 0.000 0.267 211 K C -0.728 175.920 176.600 0.080 0.000 0.990 211 K CA -0.123 56.162 56.287 -0.003 0.000 0.946 211 K CB 0.740 33.166 32.500 -0.124 0.000 0.937 211 K HN 0.117 nan 8.250 nan 0.000 0.491 212 L N 2.644 123.929 121.223 0.103 0.000 2.334 212 L HA 0.417 4.755 4.340 -0.003 0.000 0.275 212 L C -1.881 175.087 176.870 0.164 0.000 1.036 212 L CA -2.662 52.255 54.840 0.128 0.000 0.807 212 L CB 1.397 43.508 42.059 0.086 0.000 1.231 212 L HN 0.700 nan 8.230 nan 0.000 0.438 213 P HA -0.024 nan 4.420 nan 0.000 0.272 213 P C 0.231 177.569 177.300 0.064 0.000 1.223 213 P CA -0.205 62.876 63.100 -0.032 0.000 0.784 213 P CB 0.862 32.239 31.700 -0.537 0.000 0.923 214 E N 3.127 123.420 120.200 0.153 0.000 2.130 214 E HA -0.225 4.123 4.350 -0.003 0.000 0.196 214 E C 0.615 177.249 176.600 0.057 0.000 0.998 214 E CA 1.778 58.242 56.400 0.107 0.000 0.806 214 E CB -0.355 29.413 29.700 0.114 0.000 0.738 214 E HN 0.702 nan 8.360 nan 0.000 0.459 215 N N -0.065 118.663 118.700 0.047 0.000 2.376 215 N HA 0.014 4.752 4.740 -0.003 0.000 0.249 215 N C 1.046 176.512 175.510 -0.074 0.000 1.140 215 N CA 0.160 53.206 53.050 -0.007 0.000 0.870 215 N CB -0.084 38.389 38.487 -0.024 0.000 1.124 215 N HN 0.020 nan 8.380 nan 0.000 0.505 216 N N 1.642 120.302 118.700 -0.066 0.000 2.094 216 N HA -0.277 4.461 4.740 -0.003 0.000 0.191 216 N C 1.803 177.248 175.510 -0.109 0.000 1.023 216 N CA 1.922 54.913 53.050 -0.098 0.000 0.857 216 N CB -0.144 38.354 38.487 0.018 0.000 1.013 216 N HN 0.460 nan 8.380 nan 0.000 0.426 217 A N 0.207 123.004 122.820 -0.039 0.000 1.902 217 A HA -0.173 4.146 4.320 -0.003 0.000 0.217 217 A C 2.178 179.735 177.584 -0.044 0.000 1.181 217 A CA 1.671 53.699 52.037 -0.016 0.000 0.623 217 A CB -0.854 18.154 19.000 0.013 0.000 0.818 217 A HN 0.624 nan 8.150 nan 0.000 0.443 218 E N -0.114 120.058 120.200 -0.046 0.000 2.047 218 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 218 E C 1.958 178.488 176.600 -0.116 0.000 0.987 218 E CA 1.018 57.398 56.400 -0.034 0.000 0.799 218 E CB -0.196 29.533 29.700 0.048 0.000 0.752 218 E HN 0.627 nan 8.360 nan 0.000 0.449 219 L N 1.175 122.266 121.223 -0.221 0.000 2.083 219 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 219 L C 2.696 179.303 176.870 -0.438 0.000 1.083 219 L CA 1.058 55.668 54.840 -0.384 0.000 0.752 219 L CB -0.659 40.872 42.059 -0.881 0.000 0.899 219 L HN 0.300 nan 8.230 nan 0.000 0.433 220 N N 0.295 118.760 118.700 -0.391 0.000 2.188 220 N HA -0.178 4.560 4.740 -0.003 0.000 0.184 220 N C 1.539 177.017 175.510 -0.054 0.000 1.018 220 N CA 1.145 54.179 53.050 -0.026 0.000 0.858 220 N CB 0.045 38.622 38.487 0.150 0.000 0.989 220 N HN 0.336 nan 8.380 nan 0.000 0.426 221 N N 1.166 119.810 118.700 -0.094 0.000 2.188 221 N HA -0.111 4.627 4.740 -0.003 0.000 0.184 221 N C 1.682 177.069 175.510 -0.205 0.000 1.018 221 N CA 0.333 53.317 53.050 -0.111 0.000 0.858 221 N CB -0.427 38.026 38.487 -0.057 0.000 0.989 221 N HN 0.247 nan 8.380 nan 0.000 0.426 222 L N 1.115 122.190 121.223 -0.247 0.000 2.027 222 L HA 0.059 4.397 4.340 -0.003 0.000 0.206 222 L C 2.042 178.699 176.870 -0.355 0.000 1.074 222 L CA 1.511 56.158 54.840 -0.320 0.000 0.745 222 L CB -1.119 40.744 42.059 -0.327 0.000 0.898 222 L HN 0.104 nan 8.230 nan 0.000 0.433 223 A N -0.566 122.071 122.820 -0.305 0.000 1.933 223 A HA -0.269 4.050 4.320 -0.003 0.000 0.218 223 A C 2.457 179.581 177.584 -0.767 0.000 1.175 223 A CA 1.982 53.769 52.037 -0.416 0.000 0.628 223 A CB -0.625 18.357 19.000 -0.030 0.000 0.814 223 A HN 0.521 nan 8.150 nan 0.000 0.444 224 K N -0.319 119.522 120.400 -0.931 0.000 2.057 224 K HA -0.060 4.258 4.320 -0.003 0.000 0.207 224 K C 2.120 178.384 176.600 -0.561 0.000 1.049 224 K CA 1.228 56.916 56.287 -0.997 0.000 0.931 224 K CB -0.327 31.843 32.500 -0.549 0.000 0.714 224 K HN 0.349 nan 8.250 nan 0.000 0.440 225 A N 0.972 123.492 122.820 -0.500 0.000 1.898 225 A HA -0.046 4.273 4.320 -0.003 0.000 0.216 225 A C 2.317 179.396 177.584 -0.843 0.000 1.181 225 A CA 1.687 53.369 52.037 -0.592 0.000 0.620 225 A CB -0.756 17.910 19.000 -0.557 0.000 0.819 225 A HN 0.478 nan 8.150 nan 0.000 0.442 226 A N 0.013 122.368 122.820 -0.775 0.000 1.902 226 A HA -0.010 4.309 4.320 -0.003 0.000 0.217 226 A C 2.316 179.640 177.584 -0.434 0.000 1.181 226 A CA 2.170 53.847 52.037 -0.601 0.000 0.623 226 A CB -1.185 17.573 19.000 -0.402 0.000 0.818 226 A HN 1.156 nan 8.150 nan 0.000 0.443 227 V N -1.621 118.048 119.914 -0.409 0.000 2.548 227 V HA -0.148 3.970 4.120 -0.003 0.000 0.249 227 V C 2.171 178.133 176.094 -0.220 0.000 1.055 227 V CA 2.334 64.460 62.300 -0.290 0.000 1.065 227 V CB -0.858 30.884 31.823 -0.135 0.000 0.681 227 V HN 0.558 nan 8.190 nan 0.000 0.462 228 K N 0.668 120.921 120.400 -0.245 0.000 2.057 228 K HA -0.266 4.053 4.320 -0.003 0.000 0.207 228 K C 2.266 178.761 176.600 -0.175 0.000 1.049 228 K CA 2.050 58.231 56.287 -0.176 0.000 0.931 228 K CB -0.199 32.190 32.500 -0.184 0.000 0.714 228 K HN 0.550 nan 8.250 nan 0.000 0.440 229 E N 1.131 121.181 120.200 -0.249 0.000 2.077 229 E HA -0.182 4.167 4.350 -0.003 0.000 0.193 229 E C 1.953 178.466 176.600 -0.144 0.000 0.989 229 E CA 1.105 57.397 56.400 -0.181 0.000 0.800 229 E CB -0.288 29.290 29.700 -0.204 0.000 0.746 229 E HN 0.406 nan 8.360 nan 0.000 0.452 230 L N -0.323 120.788 121.223 -0.186 0.000 2.079 230 L HA -0.129 4.210 4.340 -0.003 0.000 0.210 230 L C 2.167 178.962 176.870 -0.124 0.000 1.081 230 L CA 1.718 56.449 54.840 -0.182 0.000 0.752 230 L CB -0.360 41.497 42.059 -0.337 0.000 0.896 230 L HN 0.259 nan 8.230 nan 0.000 0.433 231 A N -0.847 121.914 122.820 -0.098 0.000 2.119 231 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 231 A C 2.267 179.825 177.584 -0.044 0.000 1.153 231 A CA 1.496 53.513 52.037 -0.034 0.000 0.692 231 A CB -0.988 18.006 19.000 -0.010 0.000 0.799 231 A HN 0.637 nan 8.150 nan 0.000 0.458 232 T N -2.197 112.311 114.554 -0.076 0.000 2.881 232 T HA -0.120 4.228 4.350 -0.003 0.000 0.270 232 T C 1.655 176.282 174.700 -0.121 0.000 1.068 232 T CA 1.485 63.539 62.100 -0.077 0.000 1.131 232 T CB -0.298 68.526 68.868 -0.073 0.000 0.871 232 T HN 0.176 nan 8.240 nan 0.000 0.479 233 L N -0.515 120.586 121.223 -0.204 0.000 2.084 233 L HA 0.269 4.608 4.340 -0.003 0.000 0.202 233 L C 1.305 177.858 176.870 -0.528 0.000 1.074 233 L CA 1.473 56.039 54.840 -0.457 0.000 0.757 233 L CB -0.376 41.287 42.059 -0.659 0.000 0.918 233 L HN 0.314 nan 8.230 nan 0.000 0.444 234 Y N -1.437 118.873 120.300 0.015 0.000 2.610 234 Y HA 0.503 5.052 4.550 -0.003 0.000 0.254 234 Y C 1.490 177.406 175.900 0.026 0.000 1.110 234 Y CA -0.248 57.864 58.100 0.021 0.000 1.238 234 Y CB 0.225 38.699 38.460 0.023 0.000 1.322 234 Y HN 0.140 nan 8.280 nan 0.000 0.547 235 G N 0.449 109.324 108.800 0.125 0.000 2.157 235 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.248 235 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.248 235 G C 0.183 175.150 174.900 0.111 0.000 0.979 235 G CA 0.280 45.437 45.100 0.095 0.000 0.650 235 G HN 0.214 nan 8.290 nan 0.000 0.529 236 T N 2.022 116.665 114.554 0.150 0.000 2.817 236 T HA 0.370 4.718 4.350 -0.003 0.000 0.295 236 T C 0.537 175.357 174.700 0.200 0.000 0.958 236 T CA 0.437 62.645 62.100 0.181 0.000 1.157 236 T CB 0.787 69.801 68.868 0.243 0.000 0.898 236 T HN 0.340 nan 8.240 nan 0.000 0.536 237 K N 3.378 123.889 120.400 0.183 0.000 2.234 237 K HA 0.317 4.636 4.320 -0.003 0.000 0.277 237 K C -0.904 175.851 176.600 0.259 0.000 1.038 237 K CA -0.550 55.847 56.287 0.182 0.000 0.888 237 K CB 0.841 33.401 32.500 0.100 0.000 1.091 237 K HN 0.475 nan 8.250 nan 0.000 0.467 238 Y N 0.803 121.121 120.300 0.031 0.000 2.419 238 Y HA 0.184 4.733 4.550 -0.002 0.000 0.328 238 Y C 1.077 177.010 175.900 0.056 0.000 1.162 238 Y CA -0.702 57.416 58.100 0.031 0.000 1.174 238 Y CB 1.685 40.153 38.460 0.013 0.000 1.228 238 Y HN 0.607 nan 8.280 nan 0.000 0.473 239 T N -0.271 114.354 114.554 0.119 0.000 2.948 239 T HA 0.778 5.126 4.350 -0.003 0.000 0.285 239 T C -1.238 173.539 174.700 0.127 0.000 1.019 239 T CA -0.616 61.524 62.100 0.067 0.000 1.013 239 T CB 1.726 70.544 68.868 -0.083 0.000 1.117 239 T HN 0.565 nan 8.240 nan 0.000 0.533 240 Y N -2.413 117.869 120.300 -0.030 0.000 2.638 240 Y HA 0.820 5.368 4.550 -0.002 0.000 0.335 240 Y C -0.263 175.595 175.900 -0.070 0.000 1.155 240 Y CA -0.766 57.311 58.100 -0.039 0.000 1.046 240 Y CB 1.081 39.550 38.460 0.015 0.000 1.303 240 Y HN 1.274 nan 8.280 nan 0.000 0.460 241 G N 0.117 108.881 108.800 -0.060 0.000 2.359 241 G HA2 0.366 4.324 3.960 -0.003 0.000 0.293 241 G HA3 0.366 4.324 3.960 -0.003 0.000 0.293 241 G C -3.582 170.743 174.900 -0.959 0.000 1.300 241 G CA -1.180 43.701 45.100 -0.365 0.000 0.888 241 G HN 0.512 nan 8.290 nan 0.000 0.541 242 P HA 0.240 nan 4.420 nan 0.000 0.269 242 P C 1.242 178.273 177.300 -0.448 0.000 1.209 242 P CA 0.720 63.356 63.100 -0.773 0.000 0.776 242 P CB 0.851 32.336 31.700 -0.358 0.000 0.876 243 G N 2.279 110.854 108.800 -0.375 0.000 2.446 243 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.217 243 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.217 243 G C 1.525 176.278 174.900 -0.246 0.000 1.168 243 G CA 0.956 45.880 45.100 -0.293 0.000 0.771 243 G HN 0.555 nan 8.290 nan 0.000 0.551 244 A N 0.444 123.140 122.820 -0.206 0.000 1.940 244 A HA -0.034 4.285 4.320 -0.003 0.000 0.219 244 A C 2.583 180.152 177.584 -0.025 0.000 1.176 244 A CA 2.872 54.794 52.037 -0.192 0.000 0.631 244 A CB -0.779 18.012 19.000 -0.350 0.000 0.814 244 A HN 0.595 nan 8.150 nan 0.000 0.446 245 T N -5.430 109.126 114.554 0.004 0.000 3.015 245 T HA 0.047 4.396 4.350 -0.003 0.000 0.250 245 T C 1.584 176.249 174.700 -0.058 0.000 1.057 245 T CA 1.273 63.401 62.100 0.047 0.000 1.066 245 T CB -0.171 68.721 68.868 0.039 0.000 0.959 245 T HN 0.222 nan 8.240 nan 0.000 0.488 246 T N 1.218 115.687 114.554 -0.141 0.000 3.014 246 T HA 0.381 4.729 4.350 -0.003 0.000 0.263 246 T C 1.470 176.067 174.700 -0.171 0.000 1.078 246 T CA 0.761 62.756 62.100 -0.174 0.000 1.135 246 T CB 0.001 68.730 68.868 -0.232 0.000 0.895 246 T HN 0.482 nan 8.240 nan 0.000 0.480 247 I N -1.120 119.323 120.570 -0.211 0.000 3.626 247 I HA 0.330 4.498 4.170 -0.003 0.000 0.256 247 I C -1.335 174.693 176.117 -0.149 0.000 1.105 247 I CA -0.485 60.654 61.300 -0.268 0.000 1.656 247 I CB 1.311 38.999 38.000 -0.521 0.000 1.672 247 I HN 0.228 nan 8.210 nan 0.000 0.421 248 Y N -0.882 119.375 120.300 -0.072 0.000 2.687 248 Y HA 0.582 5.131 4.550 -0.002 0.000 0.338 248 Y C -3.164 172.679 175.900 -0.095 0.000 1.189 248 Y CA -2.782 55.282 58.100 -0.059 0.000 1.097 248 Y CB -0.749 37.683 38.460 -0.046 0.000 1.342 248 Y HN -0.096 nan 8.280 nan 0.000 0.461 249 P HA 0.475 nan 4.420 nan 0.000 0.267 249 P C -0.948 176.437 177.300 0.142 0.000 1.205 249 P CA 0.498 63.582 63.100 -0.026 0.000 0.765 249 P CB 0.767 32.369 31.700 -0.164 0.000 0.828 250 A N 2.698 125.569 122.820 0.084 0.000 2.547 250 A HA 0.643 4.962 4.320 -0.003 0.000 0.279 250 A C -0.367 177.293 177.584 0.127 0.000 1.088 250 A CA -0.526 51.592 52.037 0.135 0.000 0.796 250 A CB 0.794 19.909 19.000 0.191 0.000 1.308 250 A HN 0.512 nan 8.150 nan 0.000 0.415 251 A N 0.988 123.874 122.820 0.111 0.000 2.304 251 A HA 0.708 5.027 4.320 -0.003 0.000 0.271 251 A C 1.424 179.094 177.584 0.143 0.000 1.091 251 A CA 0.502 52.626 52.037 0.145 0.000 0.812 251 A CB 0.100 19.125 19.000 0.043 0.000 1.056 251 A HN 2.757 nan 8.150 nan 0.000 0.489 252 G N -0.032 108.888 108.800 0.201 0.000 2.141 252 G HA2 0.058 4.016 3.960 -0.003 0.000 0.242 252 G HA3 0.058 4.016 3.960 -0.003 0.000 0.242 252 G C 0.730 175.854 174.900 0.373 0.000 0.982 252 G CA 0.470 45.751 45.100 0.302 0.000 0.662 252 G HN 1.838 nan 8.290 nan 0.000 0.527 253 G N 0.026 108.996 108.800 0.283 0.000 2.467 253 G HA2 0.580 4.538 3.960 -0.003 0.000 0.257 253 G HA3 0.580 4.538 3.960 -0.003 0.000 0.257 253 G C 1.236 176.158 174.900 0.038 0.000 1.227 253 G CA 0.879 46.086 45.100 0.178 0.000 0.835 253 G HN 1.251 nan 8.290 nan 0.000 0.556 254 S N 0.640 116.166 115.700 -0.290 0.000 2.383 254 S HA -0.174 4.295 4.470 -0.003 0.000 0.227 254 S C 1.743 176.174 174.600 -0.282 0.000 1.026 254 S CA 1.721 59.483 58.200 -0.730 0.000 0.981 254 S CB -0.214 62.519 63.200 -0.777 0.000 0.818 254 S HN 0.699 nan 8.310 nan 0.000 0.472 255 D N 1.856 122.234 120.400 -0.036 0.000 2.117 255 D HA -0.132 4.507 4.640 -0.003 0.000 0.198 255 D C 1.254 177.578 176.300 0.040 0.000 0.982 255 D CA 1.301 55.355 54.000 0.089 0.000 0.828 255 D CB -0.947 39.945 40.800 0.153 0.000 0.967 255 D HN 0.252 nan 8.370 nan 0.000 0.464 256 D N -0.115 120.341 120.400 0.092 0.000 2.117 256 D HA -0.128 4.511 4.640 -0.003 0.000 0.197 256 D C 1.666 178.140 176.300 0.290 0.000 0.987 256 D CA 0.783 54.908 54.000 0.209 0.000 0.829 256 D CB -0.646 40.422 40.800 0.447 0.000 0.961 256 D HN 0.410 nan 8.370 nan 0.000 0.460 257 W N 1.796 123.137 121.300 0.069 0.000 2.381 257 W HA -0.079 4.579 4.660 -0.003 0.000 0.301 257 W C 2.317 178.811 176.519 -0.041 0.000 1.205 257 W CA 2.161 59.536 57.345 0.051 0.000 1.285 257 W CB -0.318 29.171 29.460 0.048 0.000 1.133 257 W HN -0.050 nan 8.180 nan 0.000 0.521 258 A N -0.566 122.125 122.820 -0.215 0.000 1.902 258 A HA -0.255 4.064 4.320 -0.003 0.000 0.217 258 A C 1.881 179.263 177.584 -0.337 0.000 1.181 258 A CA 1.730 53.478 52.037 -0.482 0.000 0.623 258 A CB -1.605 17.051 19.000 -0.574 0.000 0.818 258 A HN 0.581 nan 8.150 nan 0.000 0.443 259 Y N 0.983 121.126 120.300 -0.261 0.000 2.145 259 Y HA -0.203 4.345 4.550 -0.003 0.000 0.286 259 Y C 1.564 177.344 175.900 -0.200 0.000 1.145 259 Y CA 2.104 60.070 58.100 -0.224 0.000 1.148 259 Y CB -0.100 38.204 38.460 -0.259 0.000 0.981 259 Y HN 0.322 nan 8.280 nan 0.000 0.507 260 D N -0.352 120.025 120.400 -0.040 0.000 2.371 260 D HA -0.119 4.519 4.640 -0.003 0.000 0.221 260 D C 1.650 177.780 176.300 -0.282 0.000 0.986 260 D CA 0.649 54.613 54.000 -0.061 0.000 0.899 260 D CB -0.082 40.791 40.800 0.121 0.000 0.902 260 D HN 0.478 nan 8.370 nan 0.000 0.530 261 Q N -0.652 118.862 119.800 -0.478 0.000 2.432 261 Q HA 0.114 4.452 4.340 -0.003 0.000 0.205 261 Q C 1.355 177.148 176.000 -0.345 0.000 0.945 261 Q CA 0.725 56.237 55.803 -0.486 0.000 0.924 261 Q CB 0.766 29.067 28.738 -0.727 0.000 1.016 261 Q HN 0.365 nan 8.270 nan 0.000 0.503 262 G N 0.816 109.388 108.800 -0.380 0.000 2.168 262 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.197 262 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.197 262 G C 0.125 174.825 174.900 -0.334 0.000 0.997 262 G CA -0.355 44.535 45.100 -0.350 0.000 0.658 262 G HN 0.290 nan 8.290 nan 0.000 0.513 263 I N 1.646 122.021 120.570 -0.325 0.000 2.294 263 I HA 0.185 4.353 4.170 -0.003 0.000 0.295 263 I C 1.490 177.450 176.117 -0.262 0.000 1.098 263 I CA -0.564 60.620 61.300 -0.192 0.000 1.277 263 I CB 0.983 38.942 38.000 -0.067 0.000 1.434 263 I HN -0.122 nan 8.210 nan 0.000 0.498 264 K N 4.554 124.753 120.400 -0.335 0.000 2.288 264 K HA -0.023 4.295 4.320 -0.003 0.000 0.201 264 K C -0.290 176.030 176.600 -0.466 0.000 1.048 264 K CA 0.967 56.946 56.287 -0.514 0.000 0.956 264 K CB -0.061 32.054 32.500 -0.642 0.000 0.746 264 K HN 0.410 nan 8.250 nan 0.000 0.461 265 Y N 0.025 120.366 120.300 0.067 0.000 2.478 265 Y HA 0.285 4.834 4.550 -0.002 0.000 0.329 265 Y C -0.015 175.918 175.900 0.055 0.000 0.967 265 Y CA -0.774 57.367 58.100 0.068 0.000 1.255 265 Y CB 1.525 40.139 38.460 0.257 0.000 1.103 265 Y HN -0.276 nan 8.280 nan 0.000 0.497 266 S N 4.510 120.118 115.700 -0.154 0.000 2.594 266 S HA 0.822 5.291 4.470 -0.003 0.000 0.296 266 S C -1.478 172.931 174.600 -0.318 0.000 1.124 266 S CA -0.421 57.788 58.200 0.016 0.000 1.011 266 S CB 0.249 63.525 63.200 0.127 0.000 1.016 266 S HN 0.360 nan 8.310 nan 0.000 0.485 267 F N 1.603 121.718 119.950 0.275 0.000 2.591 267 F HA 0.448 4.974 4.527 -0.003 0.000 0.309 267 F C 0.313 176.229 175.800 0.194 0.000 1.098 267 F CA -0.611 57.507 58.000 0.198 0.000 0.937 267 F CB 2.485 41.615 39.000 0.217 0.000 1.250 267 F HN 0.312 nan 8.300 nan 0.000 0.447 268 T N 3.186 117.901 114.554 0.268 0.000 2.771 268 T HA 0.509 4.858 4.350 -0.003 0.000 0.281 268 T C -0.923 173.878 174.700 0.169 0.000 0.982 268 T CA -0.318 61.894 62.100 0.187 0.000 0.978 268 T CB 0.274 69.124 68.868 -0.031 0.000 0.930 268 T HN 0.150 nan 8.240 nan 0.000 0.447 269 F N 2.489 122.502 119.950 0.104 0.000 2.408 269 F HA 0.368 4.893 4.527 -0.003 0.000 0.344 269 F C 0.933 176.806 175.800 0.121 0.000 1.112 269 F CA -0.952 57.116 58.000 0.112 0.000 1.096 269 F CB 1.174 40.205 39.000 0.052 0.000 1.129 269 F HN 0.340 nan 8.300 nan 0.000 0.486 270 E N 5.278 125.604 120.200 0.209 0.000 2.102 270 E HA 0.330 4.679 4.350 -0.003 0.000 0.263 270 E C -0.191 176.476 176.600 0.112 0.000 0.894 270 E CA -0.254 56.226 56.400 0.134 0.000 0.746 270 E CB 1.556 31.240 29.700 -0.027 0.000 1.129 270 E HN 0.538 nan 8.360 nan 0.000 0.416 271 L N 1.541 122.889 121.223 0.209 0.000 2.600 271 L HA 0.389 4.728 4.340 -0.003 0.000 0.221 271 L C 1.288 178.239 176.870 0.135 0.000 1.197 271 L CA -0.810 54.164 54.840 0.223 0.000 0.838 271 L CB 0.200 42.392 42.059 0.221 0.000 1.474 271 L HN 0.257 nan 8.230 nan 0.000 0.514 272 R N 0.366 120.959 120.500 0.156 0.000 2.811 272 R HA -0.008 4.330 4.340 -0.003 0.000 0.265 272 R C -0.624 175.765 176.300 0.148 0.000 1.026 272 R CA -0.161 56.008 56.100 0.116 0.000 1.142 272 R CB 0.125 30.496 30.300 0.118 0.000 1.027 272 R HN 0.638 nan 8.270 nan 0.000 0.465 273 D N 0.530 120.978 120.400 0.081 0.000 2.443 273 D HA 0.122 4.760 4.640 -0.003 0.000 0.249 273 D C 0.242 176.586 176.300 0.072 0.000 1.218 273 D CA -0.264 53.761 54.000 0.043 0.000 1.108 273 D CB 0.316 41.128 40.800 0.020 0.000 1.197 273 D HN 0.165 nan 8.370 nan 0.000 0.600 274 K N -1.313 119.098 120.400 0.017 0.000 2.387 274 K HA 0.380 4.698 4.320 -0.003 0.000 0.203 274 K C 0.502 177.123 176.600 0.035 0.000 1.030 274 K CA 0.388 56.710 56.287 0.059 0.000 1.099 274 K CB 1.640 34.141 32.500 0.002 0.000 0.863 274 K HN 0.733 nan 8.250 nan 0.000 0.529 275 G N 1.717 110.411 108.800 -0.176 0.000 2.273 275 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.162 275 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.162 275 G C 0.955 175.666 174.900 -0.316 0.000 1.006 275 G CA 0.147 45.057 45.100 -0.317 0.000 0.704 275 G HN 0.266 nan 8.290 nan 0.000 0.487 276 R N -0.542 119.794 120.500 -0.272 0.000 2.073 276 R HA 0.030 4.368 4.340 -0.003 0.000 0.234 276 R C 1.906 177.897 176.300 -0.515 0.000 1.134 276 R CA 2.206 58.086 56.100 -0.366 0.000 0.952 276 R CB -0.198 29.884 30.300 -0.363 0.000 0.850 276 R HN 0.514 nan 8.270 nan 0.000 0.433 277 Y N -1.155 118.995 120.300 -0.250 0.000 2.535 277 Y HA 0.284 4.833 4.550 -0.003 0.000 0.264 277 Y C 1.480 177.140 175.900 -0.400 0.000 1.087 277 Y CA 0.170 58.124 58.100 -0.242 0.000 1.285 277 Y CB 0.930 39.297 38.460 -0.156 0.000 1.200 277 Y HN 0.437 nan 8.280 nan 0.000 0.514 278 G N 1.129 109.569 108.800 -0.600 0.000 2.561 278 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.289 278 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.289 278 G C 0.546 175.013 174.900 -0.722 0.000 1.169 278 G CA 0.614 44.879 45.100 -1.392 0.000 0.980 278 G HN 0.180 nan 8.290 nan 0.000 0.550 279 F N 0.630 120.487 119.950 -0.155 0.000 2.365 279 F HA 0.236 4.761 4.527 -0.003 0.000 0.300 279 F C 2.167 177.882 175.800 -0.142 0.000 1.090 279 F CA 0.732 58.734 58.000 0.003 0.000 1.408 279 F CB -0.006 39.009 39.000 0.024 0.000 1.060 279 F HN 0.148 nan 8.300 nan 0.000 0.534 280 I N 1.816 122.376 120.570 -0.018 0.000 3.184 280 I HA 0.096 4.264 4.170 -0.003 0.000 0.311 280 I C -0.006 176.082 176.117 -0.048 0.000 1.243 280 I CA -0.587 60.652 61.300 -0.102 0.000 1.393 280 I CB -1.384 36.568 38.000 -0.079 0.000 1.471 280 I HN -0.074 nan 8.210 nan 0.000 0.540 281 L N 6.125 127.346 121.223 -0.004 0.000 2.462 281 L HA 0.272 4.611 4.340 -0.003 0.000 0.272 281 L C -1.788 175.094 176.870 0.020 0.000 1.166 281 L CA -0.847 53.994 54.840 0.002 0.000 0.880 281 L CB 0.040 42.177 42.059 0.130 0.000 1.142 281 L HN 0.117 nan 8.230 nan 0.000 0.473 282 P HA 0.015 nan 4.420 nan 0.000 0.269 282 P C -0.075 177.215 177.300 -0.016 0.000 1.209 282 P CA -0.053 62.950 63.100 -0.161 0.000 0.776 282 P CB 0.537 31.999 31.700 -0.396 0.000 0.876 283 E N 0.842 121.041 120.200 -0.001 0.000 2.265 283 E HA -0.140 4.209 4.350 -0.003 0.000 0.196 283 E C 1.696 178.224 176.600 -0.119 0.000 0.996 283 E CA 1.426 57.735 56.400 -0.152 0.000 0.832 283 E CB -0.188 29.421 29.700 -0.153 0.000 0.756 283 E HN 0.541 nan 8.360 nan 0.000 0.491 284 S N 0.211 115.855 115.700 -0.092 0.000 2.547 284 S HA -0.111 4.357 4.470 -0.003 0.000 0.235 284 S C 1.573 176.116 174.600 -0.095 0.000 0.980 284 S CA 0.626 58.776 58.200 -0.082 0.000 0.941 284 S CB 0.078 63.231 63.200 -0.078 0.000 0.763 284 S HN 0.242 nan 8.310 nan 0.000 0.532 285 Q N -0.299 119.443 119.800 -0.098 0.000 2.217 285 Q HA 0.390 4.728 4.340 -0.003 0.000 0.217 285 Q C 1.461 177.406 176.000 -0.092 0.000 0.844 285 Q CA -0.163 55.584 55.803 -0.094 0.000 0.957 285 Q CB 0.048 28.746 28.738 -0.067 0.000 1.127 285 Q HN 0.553 nan 8.270 nan 0.000 0.503 286 I N 1.241 121.751 120.570 -0.099 0.000 2.118 286 I HA -0.362 3.807 4.170 -0.003 0.000 0.241 286 I C 2.727 178.670 176.117 -0.289 0.000 1.070 286 I CA 1.469 62.696 61.300 -0.121 0.000 1.327 286 I CB -0.302 37.615 38.000 -0.138 0.000 1.034 286 I HN 0.332 nan 8.210 nan 0.000 0.405 287 Q N 1.421 121.049 119.800 -0.286 0.000 2.030 287 Q HA -0.266 4.073 4.340 -0.003 0.000 0.204 287 Q C 2.290 178.045 176.000 -0.409 0.000 0.986 287 Q CA 2.543 58.063 55.803 -0.472 0.000 0.843 287 Q CB -0.201 28.504 28.738 -0.054 0.000 0.904 287 Q HN 0.539 nan 8.270 nan 0.000 0.420 288 A N 0.115 122.788 122.820 -0.245 0.000 1.902 288 A HA -0.144 4.175 4.320 -0.003 0.000 0.217 288 A C 2.325 179.885 177.584 -0.041 0.000 1.181 288 A CA 2.032 53.939 52.037 -0.217 0.000 0.623 288 A CB -1.008 17.687 19.000 -0.508 0.000 0.818 288 A HN 0.544 nan 8.150 nan 0.000 0.443 289 T N -0.687 113.815 114.554 -0.086 0.000 2.684 289 T HA -0.210 4.139 4.350 -0.003 0.000 0.267 289 T C 1.905 176.578 174.700 -0.044 0.000 1.036 289 T CA 1.731 63.828 62.100 -0.004 0.000 1.148 289 T CB -0.676 68.211 68.868 0.030 0.000 0.863 289 T HN 0.569 nan 8.240 nan 0.000 0.436 290 C N 0.796 119.963 119.300 -0.221 0.000 2.457 290 C HA 0.035 4.494 4.460 -0.003 0.000 0.278 290 C C 2.801 177.695 174.990 -0.159 0.000 1.309 290 C CA 0.301 59.183 59.018 -0.226 0.000 1.735 290 C CB -0.902 26.277 27.740 -0.935 0.000 1.992 290 C HN 0.589 nan 8.230 nan 0.000 0.493 291 E N 1.315 121.392 120.200 -0.205 0.000 2.051 291 E HA -0.193 4.155 4.350 -0.003 0.000 0.192 291 E C 2.273 178.938 176.600 0.109 0.000 0.991 291 E CA 1.680 58.129 56.400 0.081 0.000 0.799 291 E CB -0.179 29.649 29.700 0.212 0.000 0.748 291 E HN 0.807 nan 8.360 nan 0.000 0.449 292 E N -0.940 119.324 120.200 0.106 0.000 2.152 292 E HA -0.138 4.211 4.350 -0.003 0.000 0.192 292 E C 1.790 178.381 176.600 -0.015 0.000 0.983 292 E CA 1.533 57.951 56.400 0.030 0.000 0.818 292 E CB -0.303 29.450 29.700 0.087 0.000 0.758 292 E HN 0.086 nan 8.360 nan 0.000 0.467 293 T N 1.245 115.785 114.554 -0.023 0.000 2.821 293 T HA -0.071 4.277 4.350 -0.003 0.000 0.267 293 T C 1.834 176.538 174.700 0.007 0.000 1.046 293 T CA 1.242 63.254 62.100 -0.147 0.000 1.139 293 T CB -0.078 68.496 68.868 -0.490 0.000 0.871 293 T HN 0.127 nan 8.240 nan 0.000 0.454 294 M N 0.886 120.645 119.600 0.265 0.000 2.149 294 M HA -0.008 4.470 4.480 -0.003 0.000 0.261 294 M C 2.230 178.658 176.300 0.213 0.000 1.064 294 M CA 1.317 56.838 55.300 0.368 0.000 1.102 294 M CB -1.227 31.591 32.600 0.364 0.000 1.369 294 M HN 0.297 nan 8.290 nan 0.000 0.408 295 L N -0.645 120.650 121.223 0.120 0.000 2.046 295 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 295 L C 2.670 179.599 176.870 0.097 0.000 1.077 295 L CA 1.260 56.151 54.840 0.084 0.000 0.747 295 L CB -0.895 41.170 42.059 0.010 0.000 0.896 295 L HN 0.267 nan 8.230 nan 0.000 0.432 296 A N -0.009 122.839 122.820 0.047 0.000 1.929 296 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 296 A C 2.146 179.808 177.584 0.131 0.000 1.176 296 A CA 0.997 53.070 52.037 0.059 0.000 0.628 296 A CB -0.338 18.691 19.000 0.047 0.000 0.816 296 A HN 0.248 nan 8.150 nan 0.000 0.444 297 I N 0.104 120.723 120.570 0.081 0.000 2.252 297 I HA -0.199 3.969 4.170 -0.003 0.000 0.245 297 I C 2.158 178.382 176.117 0.179 0.000 1.102 297 I CA 1.584 62.928 61.300 0.074 0.000 1.385 297 I CB -1.209 36.851 38.000 0.100 0.000 1.064 297 I HN 0.355 nan 8.210 nan 0.000 0.414 298 K N -0.210 120.340 120.400 0.251 0.000 2.097 298 K HA -0.209 4.109 4.320 -0.003 0.000 0.205 298 K C 2.220 178.962 176.600 0.237 0.000 1.050 298 K CA 1.205 57.697 56.287 0.343 0.000 0.938 298 K CB -0.362 32.371 32.500 0.389 0.000 0.718 298 K HN 0.223 nan 8.250 nan 0.000 0.442 299 Y N 1.345 121.698 120.300 0.088 0.000 2.145 299 Y HA -0.275 4.274 4.550 -0.002 0.000 0.286 299 Y C 2.003 177.917 175.900 0.023 0.000 1.145 299 Y CA 1.237 59.360 58.100 0.039 0.000 1.148 299 Y CB -0.160 38.287 38.460 -0.022 0.000 0.981 299 Y HN -0.249 nan 8.280 nan 0.000 0.507 300 V N -0.379 119.644 119.914 0.180 0.000 2.343 300 V HA -0.341 3.778 4.120 -0.003 0.000 0.247 300 V C 2.252 178.332 176.094 -0.023 0.000 1.051 300 V CA 2.420 64.755 62.300 0.059 0.000 1.036 300 V CB -1.081 30.758 31.823 0.028 0.000 0.654 300 V HN 0.500 nan 8.190 nan 0.000 0.451 301 T N 0.040 114.556 114.554 -0.063 0.000 2.746 301 T HA -0.200 4.148 4.350 -0.003 0.000 0.267 301 T C 1.913 176.366 174.700 -0.412 0.000 1.039 301 T CA 1.779 63.721 62.100 -0.264 0.000 1.142 301 T CB -0.435 68.177 68.868 -0.426 0.000 0.866 301 T HN 0.427 nan 8.240 nan 0.000 0.444 302 N N 0.345 118.870 118.700 -0.292 0.000 2.104 302 N HA -0.117 4.621 4.740 -0.003 0.000 0.190 302 N C 1.548 177.000 175.510 -0.096 0.000 1.024 302 N CA 1.324 54.334 53.050 -0.066 0.000 0.853 302 N CB -0.467 38.044 38.487 0.041 0.000 1.008 302 N HN 0.527 nan 8.380 nan 0.000 0.424 303 Y N 0.515 120.651 120.300 -0.273 0.000 2.114 303 Y HA -0.147 4.402 4.550 -0.002 0.000 0.284 303 Y C 2.226 178.067 175.900 -0.097 0.000 1.143 303 Y CA 1.571 59.562 58.100 -0.182 0.000 1.135 303 Y CB -0.436 37.858 38.460 -0.277 0.000 0.980 303 Y HN -0.101 nan 8.280 nan 0.000 0.499 304 V N 0.605 120.488 119.914 -0.053 0.000 2.392 304 V HA -0.340 3.779 4.120 -0.003 0.000 0.249 304 V C 2.453 178.490 176.094 -0.095 0.000 1.059 304 V CA 2.014 64.225 62.300 -0.148 0.000 1.051 304 V CB -0.783 30.971 31.823 -0.115 0.000 0.658 304 V HN 0.476 nan 8.190 nan 0.000 0.455 305 L N 0.282 121.434 121.223 -0.118 0.000 2.083 305 L HA -0.094 4.245 4.340 -0.003 0.000 0.209 305 L C 2.436 179.249 176.870 -0.096 0.000 1.083 305 L CA 1.654 56.440 54.840 -0.090 0.000 0.752 305 L CB -0.764 41.252 42.059 -0.071 0.000 0.899 305 L HN 0.488 nan 8.230 nan 0.000 0.433 306 G N -2.494 106.217 108.800 -0.149 0.000 2.650 306 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.214 306 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.214 306 G C 0.873 175.491 174.900 -0.469 0.000 1.136 306 G CA 0.080 45.014 45.100 -0.276 0.000 0.789 306 G HN 0.461 nan 8.290 nan 0.000 0.536 307 H N -0.077 118.841 119.070 -0.252 0.000 2.528 307 H HA 0.337 4.891 4.556 -0.002 0.000 0.256 307 H C 0.424 175.737 175.328 -0.024 0.000 1.204 307 H CA -0.474 55.475 56.048 -0.164 0.000 0.955 307 H CB 0.337 29.948 29.762 -0.252 0.000 1.817 307 H HN 0.149 nan 8.280 nan 0.000 0.579 308 L N 0.000 121.239 121.223 0.026 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.867 54.840 0.045 0.000 0.813 308 L CB 0.000 42.061 42.059 0.004 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502