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 1z5r_1_C 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 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.887 174.900 -0.022 0.000 0.946 6 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 7 H N 1.463 120.475 119.070 -0.097 0.000 2.815 7 H HA 0.576 5.132 4.556 -0.000 0.000 0.350 7 H C -0.635 174.577 175.328 -0.193 0.000 1.080 7 H CA 1.198 57.142 56.048 -0.172 0.000 1.433 7 H CB 1.716 31.368 29.762 -0.183 0.000 1.432 7 H HN 0.424 nan 8.280 nan 0.000 0.592 8 S N 3.880 119.078 115.700 -0.838 0.000 2.548 8 S HA 0.200 4.670 4.470 -0.000 0.000 0.276 8 S C -0.350 173.847 174.600 -0.673 0.000 1.129 8 S CA -0.681 57.213 58.200 -0.509 0.000 0.931 8 S CB 0.609 63.679 63.200 -0.216 0.000 1.068 8 S HN 0.584 nan 8.310 nan 0.000 0.480 9 Y N 2.183 122.367 120.300 -0.194 0.000 2.529 9 Y HA 0.254 4.804 4.550 -0.000 0.000 0.290 9 Y C 1.552 177.523 175.900 0.119 0.000 1.177 9 Y CA 0.403 58.486 58.100 -0.028 0.000 1.305 9 Y CB 0.298 38.768 38.460 0.016 0.000 1.047 9 Y HN 0.685 nan 8.280 nan 0.000 0.522 10 E N -0.374 119.901 120.200 0.125 0.000 2.651 10 E HA 0.189 4.539 4.350 -0.000 0.000 0.208 10 E C -0.330 176.207 176.600 -0.104 0.000 0.997 10 E CA 0.002 56.441 56.400 0.065 0.000 1.020 10 E CB 0.500 30.268 29.700 0.113 0.000 1.052 10 E HN 0.190 nan 8.360 nan 0.000 0.465 11 K N 0.039 120.335 120.400 -0.172 0.000 2.512 11 K HA 0.372 4.691 4.320 -0.000 0.000 0.263 11 K C -1.380 175.100 176.600 -0.199 0.000 0.966 11 K CA -0.956 55.209 56.287 -0.202 0.000 0.851 11 K CB 1.590 34.036 32.500 -0.090 0.000 1.395 11 K HN -0.109 nan 8.250 nan 0.000 0.440 12 Y N 1.195 121.587 120.300 0.153 0.000 2.335 12 Y HA 0.173 4.723 4.550 -0.000 0.000 0.331 12 Y C 0.404 176.438 175.900 0.223 0.000 1.094 12 Y CA -0.392 57.837 58.100 0.215 0.000 1.253 12 Y CB 0.506 39.174 38.460 0.347 0.000 1.203 12 Y HN 0.303 nan 8.280 nan 0.000 0.508 13 N N 3.261 122.076 118.700 0.191 0.000 2.430 13 N HA 0.133 4.873 4.740 -0.000 0.000 0.292 13 N C -0.554 174.730 175.510 -0.376 0.000 1.051 13 N CA -0.706 52.286 53.050 -0.095 0.000 0.917 13 N CB 1.263 39.648 38.487 -0.170 0.000 1.164 13 N HN 0.676 nan 8.380 nan 0.000 0.484 14 N N 0.545 118.633 118.700 -1.020 0.000 2.354 14 N HA -0.051 4.689 4.740 -0.000 0.000 0.246 14 N C 1.135 176.383 175.510 -0.436 0.000 1.285 14 N CA -0.509 51.652 53.050 -1.482 0.000 0.925 14 N CB 0.944 38.472 38.487 -1.597 0.000 1.174 14 N HN 0.668 nan 8.380 nan 0.000 0.478 15 W N 0.366 121.430 121.300 -0.393 0.000 2.338 15 W HA -0.222 4.438 4.660 -0.000 0.000 0.304 15 W C 1.397 177.894 176.519 -0.036 0.000 1.212 15 W CA 1.805 59.133 57.345 -0.028 0.000 1.264 15 W CB 0.045 29.548 29.460 0.072 0.000 1.142 15 W HN 0.790 nan 8.180 nan 0.000 0.512 16 E N -0.437 119.602 120.200 -0.267 0.000 2.085 16 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 16 E C 1.985 178.384 176.600 -0.334 0.000 0.994 16 E CA 2.269 58.477 56.400 -0.320 0.000 0.801 16 E CB -0.212 29.393 29.700 -0.158 0.000 0.743 16 E HN 0.117 nan 8.360 nan 0.000 0.453 17 T N 0.974 115.364 114.554 -0.273 0.000 2.737 17 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 17 T C 1.915 176.539 174.700 -0.128 0.000 1.038 17 T CA 1.154 63.150 62.100 -0.174 0.000 1.144 17 T CB -0.132 68.642 68.868 -0.158 0.000 0.866 17 T HN 0.176 nan 8.240 nan 0.000 0.434 18 I N 0.970 121.429 120.570 -0.186 0.000 2.226 18 I HA -0.157 4.012 4.170 -0.000 0.000 0.245 18 I C 2.763 178.728 176.117 -0.253 0.000 1.100 18 I CA 1.370 62.609 61.300 -0.101 0.000 1.374 18 I CB -0.379 37.617 38.000 -0.005 0.000 1.057 18 I HN 0.339 nan 8.210 nan 0.000 0.413 19 E N 1.438 121.160 120.200 -0.796 0.000 2.058 19 E HA -0.267 4.082 4.350 -0.000 0.000 0.194 19 E C 2.278 178.636 176.600 -0.403 0.000 0.997 19 E CA 1.480 57.431 56.400 -0.748 0.000 0.801 19 E CB -0.048 29.090 29.700 -0.938 0.000 0.746 19 E HN 0.479 nan 8.360 nan 0.000 0.450 20 A N 0.569 123.208 122.820 -0.301 0.000 1.933 20 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 20 A C 1.864 179.343 177.584 -0.175 0.000 1.175 20 A CA 1.430 53.343 52.037 -0.206 0.000 0.628 20 A CB -1.165 17.747 19.000 -0.146 0.000 0.814 20 A HN 0.710 nan 8.150 nan 0.000 0.444 21 W N 1.800 122.903 121.300 -0.329 0.000 2.381 21 W HA -0.216 4.444 4.660 -0.000 0.000 0.301 21 W C 2.461 178.790 176.519 -0.315 0.000 1.205 21 W CA 2.905 60.019 57.345 -0.385 0.000 1.285 21 W CB -0.551 28.566 29.460 -0.572 0.000 1.133 21 W HN 0.404 nan 8.180 nan 0.000 0.521 22 T N -1.066 113.261 114.554 -0.377 0.000 2.759 22 T HA -0.286 4.063 4.350 -0.000 0.000 0.269 22 T C 1.824 176.185 174.700 -0.565 0.000 1.042 22 T CA 1.776 63.517 62.100 -0.597 0.000 1.140 22 T CB -0.576 68.105 68.868 -0.313 0.000 0.864 22 T HN 0.341 nan 8.240 nan 0.000 0.455 23 K N 0.666 120.789 120.400 -0.462 0.000 2.031 23 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 23 K C 2.704 179.106 176.600 -0.330 0.000 1.049 23 K CA 1.036 57.104 56.287 -0.364 0.000 0.939 23 K CB -0.222 32.098 32.500 -0.300 0.000 0.717 23 K HN 0.488 nan 8.250 nan 0.000 0.438 24 Q N 0.342 119.935 119.800 -0.346 0.000 2.046 24 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 24 Q C 2.023 177.813 176.000 -0.350 0.000 0.975 24 Q CA 1.469 57.096 55.803 -0.293 0.000 0.836 24 Q CB 0.016 28.613 28.738 -0.235 0.000 0.896 24 Q HN 0.261 nan 8.270 nan 0.000 0.428 25 V N 0.367 119.932 119.914 -0.581 0.000 2.515 25 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 25 V C 1.864 177.729 176.094 -0.380 0.000 1.058 25 V CA 2.254 64.223 62.300 -0.551 0.000 1.064 25 V CB -0.380 30.859 31.823 -0.973 0.000 0.675 25 V HN 0.512 nan 8.190 nan 0.000 0.461 26 T N -1.044 113.285 114.554 -0.376 0.000 2.770 26 T HA -0.149 4.200 4.350 -0.000 0.000 0.263 26 T C 2.044 176.635 174.700 -0.181 0.000 1.039 26 T CA 1.773 63.724 62.100 -0.249 0.000 1.142 26 T CB -0.318 68.411 68.868 -0.231 0.000 0.868 26 T HN 0.546 nan 8.240 nan 0.000 0.435 27 S N 0.987 116.578 115.700 -0.183 0.000 2.383 27 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 27 S C 1.958 176.491 174.600 -0.113 0.000 1.030 27 S CA 1.398 59.518 58.200 -0.132 0.000 1.002 27 S CB -0.321 62.800 63.200 -0.131 0.000 0.829 27 S HN 0.557 nan 8.310 nan 0.000 0.467 28 E N 0.575 120.697 120.200 -0.130 0.000 2.274 28 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 28 E C 0.085 176.634 176.600 -0.084 0.000 0.996 28 E CA 0.448 56.789 56.400 -0.098 0.000 0.840 28 E CB 0.035 29.675 29.700 -0.100 0.000 0.772 28 E HN 0.505 nan 8.360 nan 0.000 0.491 29 N N 0.757 119.396 118.700 -0.103 0.000 2.765 29 N HA 0.114 4.854 4.740 -0.000 0.000 0.277 29 N C -2.358 173.100 175.510 -0.087 0.000 1.750 29 N CA -0.882 52.117 53.050 -0.087 0.000 0.827 29 N CB 1.392 39.820 38.487 -0.098 0.000 1.200 29 N HN -0.010 nan 8.380 nan 0.000 0.494 30 P HA -0.087 nan 4.420 nan 0.000 0.218 30 P C 0.484 177.750 177.300 -0.056 0.000 1.148 30 P CA 1.272 64.335 63.100 -0.061 0.000 0.822 30 P CB 0.358 32.029 31.700 -0.047 0.000 0.784 31 D N -1.943 118.423 120.400 -0.057 0.000 2.328 31 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 31 D C 1.151 177.387 176.300 -0.107 0.000 1.072 31 D CA 0.280 54.243 54.000 -0.062 0.000 0.850 31 D CB 0.299 41.075 40.800 -0.040 0.000 0.922 31 D HN 0.132 nan 8.370 nan 0.000 0.516 32 L N -0.569 120.583 121.223 -0.118 0.000 3.066 32 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 32 L C -0.347 176.455 176.870 -0.114 0.000 1.101 32 L CA 0.388 55.130 54.840 -0.164 0.000 1.022 32 L CB 1.124 43.063 42.059 -0.199 0.000 1.600 32 L HN -0.210 nan 8.230 nan 0.000 0.559 33 I N -0.967 119.546 120.570 -0.095 0.000 2.582 33 I HA 0.440 4.609 4.170 -0.000 0.000 0.292 33 I C -0.574 175.504 176.117 -0.064 0.000 1.066 33 I CA -0.379 60.873 61.300 -0.081 0.000 1.053 33 I CB 2.128 40.056 38.000 -0.118 0.000 1.241 33 I HN -0.216 nan 8.210 nan 0.000 0.421 34 S N 4.464 120.147 115.700 -0.029 0.000 2.542 34 S HA 0.630 5.100 4.470 -0.000 0.000 0.293 34 S C -0.765 173.846 174.600 0.018 0.000 1.089 34 S CA -0.750 57.450 58.200 -0.000 0.000 0.961 34 S CB 2.562 65.787 63.200 0.041 0.000 1.062 34 S HN 0.567 nan 8.310 nan 0.000 0.483 35 R N 1.254 121.765 120.500 0.019 0.000 2.621 35 R HA 0.698 5.038 4.340 -0.000 0.000 0.292 35 R C -0.928 175.445 176.300 0.122 0.000 0.969 35 R CA -0.337 55.791 56.100 0.047 0.000 0.887 35 R CB 1.353 31.622 30.300 -0.053 0.000 1.180 35 R HN 0.854 nan 8.270 nan 0.000 0.450 36 T N -0.221 114.447 114.554 0.190 0.000 2.838 36 T HA 0.781 5.131 4.350 -0.000 0.000 0.292 36 T C -1.060 173.787 174.700 0.244 0.000 1.113 36 T CA -0.923 61.300 62.100 0.205 0.000 1.008 36 T CB 1.845 70.819 68.868 0.176 0.000 1.259 36 T HN 0.576 nan 8.240 nan 0.000 0.520 37 A N 1.045 123.952 122.820 0.145 0.000 2.318 37 A HA 0.701 5.021 4.320 -0.000 0.000 0.317 37 A C 0.901 178.487 177.584 0.004 0.000 1.159 37 A CA -1.129 50.901 52.037 -0.012 0.000 0.799 37 A CB 0.234 19.146 19.000 -0.147 0.000 1.194 37 A HN 1.193 nan 8.150 nan 0.000 0.479 38 I N 0.021 120.576 120.570 -0.024 0.000 3.793 38 I HA 0.561 4.730 4.170 -0.000 0.000 0.315 38 I C 0.619 176.744 176.117 0.014 0.000 1.275 38 I CA 0.431 61.744 61.300 0.022 0.000 1.214 38 I CB 0.006 37.998 38.000 -0.015 0.000 1.018 38 I HN 0.744 nan 8.210 nan 0.000 0.439 39 G N 0.989 109.768 108.800 -0.035 0.000 2.345 39 G HA2 0.338 4.298 3.960 -0.000 0.000 0.285 39 G HA3 0.338 4.298 3.960 -0.000 0.000 0.285 39 G C -0.921 173.932 174.900 -0.078 0.000 1.297 39 G CA -0.090 44.985 45.100 -0.041 0.000 0.875 39 G HN 0.312 nan 8.290 nan 0.000 0.506 40 T N -2.076 112.438 114.554 -0.068 0.000 2.916 40 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 40 T C 0.614 175.276 174.700 -0.063 0.000 1.055 40 T CA 0.407 62.461 62.100 -0.077 0.000 1.009 40 T CB 1.498 70.326 68.868 -0.066 0.000 1.118 40 T HN 1.644 nan 8.240 nan 0.000 0.497 41 T N -0.493 114.023 114.554 -0.062 0.000 2.770 41 T HA 0.355 4.704 4.350 -0.000 0.000 0.281 41 T C 0.946 175.658 174.700 0.020 0.000 0.981 41 T CA -0.741 61.346 62.100 -0.022 0.000 0.955 41 T CB 0.244 69.092 68.868 -0.035 0.000 1.060 41 T HN 0.542 nan 8.240 nan 0.000 0.531 42 F N 0.498 120.415 119.950 -0.055 0.000 2.120 42 F HA 0.025 4.552 4.527 -0.000 0.000 0.300 42 F C 1.753 177.534 175.800 -0.033 0.000 1.095 42 F CA 1.442 59.418 58.000 -0.040 0.000 1.249 42 F CB -0.452 38.529 39.000 -0.031 0.000 0.995 42 F HN 0.420 nan 8.300 nan 0.000 0.480 43 L N -0.283 120.930 121.223 -0.018 0.000 2.599 43 L HA 0.218 4.558 4.340 -0.000 0.000 0.230 43 L C 1.643 178.454 176.870 -0.098 0.000 1.141 43 L CA 0.647 55.433 54.840 -0.091 0.000 0.877 43 L CB -0.824 41.268 42.059 0.055 0.000 1.009 43 L HN 0.479 nan 8.230 nan 0.000 0.447 44 G N -0.293 108.449 108.800 -0.097 0.000 2.141 44 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.231 44 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.231 44 G C 0.039 174.923 174.900 -0.027 0.000 0.984 44 G CA -0.439 44.619 45.100 -0.070 0.000 0.660 44 G HN 0.352 nan 8.290 nan 0.000 0.525 45 N N 0.771 119.457 118.700 -0.022 0.000 2.529 45 N HA 0.191 4.931 4.740 -0.000 0.000 0.278 45 N C 0.098 175.579 175.510 -0.048 0.000 1.146 45 N CA -0.181 52.876 53.050 0.012 0.000 0.980 45 N CB 0.451 38.922 38.487 -0.026 0.000 1.124 45 N HN 0.464 nan 8.380 nan 0.000 0.458 46 N N 1.088 119.757 118.700 -0.052 0.000 2.497 46 N HA 0.138 4.878 4.740 -0.000 0.000 0.268 46 N C -0.166 175.129 175.510 -0.358 0.000 1.171 46 N CA -0.087 52.791 53.050 -0.286 0.000 0.948 46 N CB 0.969 39.108 38.487 -0.580 0.000 1.069 46 N HN 0.367 nan 8.380 nan 0.000 0.460 47 I N 3.948 124.344 120.570 -0.291 0.000 2.269 47 I HA 0.100 4.270 4.170 -0.000 0.000 0.293 47 I C -0.412 175.618 176.117 -0.145 0.000 1.106 47 I CA -0.408 60.793 61.300 -0.164 0.000 1.248 47 I CB -0.365 37.574 38.000 -0.100 0.000 1.444 47 I HN 0.371 nan 8.210 nan 0.000 0.497 48 Y N 5.908 126.331 120.300 0.205 0.000 2.336 48 Y HA 0.370 4.920 4.550 -0.000 0.000 0.331 48 Y C 0.024 175.994 175.900 0.117 0.000 1.211 48 Y CA -0.323 57.877 58.100 0.168 0.000 1.346 48 Y CB 0.731 39.317 38.460 0.211 0.000 1.271 48 Y HN 0.401 nan 8.280 nan 0.000 0.538 49 L N 4.025 125.396 121.223 0.246 0.000 2.409 49 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 49 L C -1.688 175.273 176.870 0.152 0.000 0.980 49 L CA -0.534 54.380 54.840 0.123 0.000 0.826 49 L CB 1.301 43.333 42.059 -0.045 0.000 1.268 49 L HN 0.526 nan 8.230 nan 0.000 0.407 50 L N 4.470 125.775 121.223 0.137 0.000 2.309 50 L HA 0.541 4.881 4.340 -0.000 0.000 0.282 50 L C -0.195 176.764 176.870 0.148 0.000 1.036 50 L CA -0.598 54.306 54.840 0.106 0.000 0.806 50 L CB 1.544 43.639 42.059 0.060 0.000 1.220 50 L HN 0.590 nan 8.230 nan 0.000 0.429 51 K N 3.112 123.580 120.400 0.113 0.000 2.389 51 K HA 0.457 4.777 4.320 -0.000 0.000 0.261 51 K C -1.354 175.245 176.600 -0.002 0.000 1.014 51 K CA -0.502 55.804 56.287 0.033 0.000 0.920 51 K CB 1.249 33.782 32.500 0.055 0.000 1.149 51 K HN 0.354 nan 8.250 nan 0.000 0.444 52 V N 3.361 123.297 119.914 0.037 0.000 2.350 52 V HA 0.735 4.854 4.120 -0.000 0.000 0.276 52 V C 0.418 176.554 176.094 0.071 0.000 1.028 52 V CA -0.278 62.061 62.300 0.066 0.000 0.860 52 V CB 0.902 32.822 31.823 0.163 0.000 0.990 52 V HN 0.986 nan 8.190 nan 0.000 0.453 53 G N 3.842 112.624 108.800 -0.030 0.000 2.340 53 G HA2 0.367 4.327 3.960 -0.000 0.000 0.300 53 G HA3 0.367 4.327 3.960 -0.000 0.000 0.300 53 G C -1.569 173.248 174.900 -0.138 0.000 1.488 53 G CA -1.074 43.994 45.100 -0.052 0.000 0.878 53 G HN 0.540 nan 8.290 nan 0.000 0.618 54 K N 1.428 121.731 120.400 -0.162 0.000 2.338 54 K HA 0.534 4.854 4.320 -0.000 0.000 0.290 54 K C -2.145 174.420 176.600 -0.058 0.000 1.069 54 K CA -1.649 54.550 56.287 -0.147 0.000 0.941 54 K CB 0.505 32.947 32.500 -0.096 0.000 1.023 54 K HN 0.204 nan 8.250 nan 0.000 0.477 55 P HA 0.066 nan 4.420 nan 0.000 0.263 55 P C -0.505 176.793 177.300 -0.004 0.000 1.175 55 P CA 0.213 63.301 63.100 -0.020 0.000 0.761 55 P CB 0.836 32.526 31.700 -0.015 0.000 0.794 56 G N 2.713 111.516 108.800 0.005 0.000 2.523 56 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 56 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 56 G C -3.236 171.674 174.900 0.017 0.000 1.450 56 G CA -0.849 44.258 45.100 0.012 0.000 0.790 56 G HN 0.345 nan 8.290 nan 0.000 0.496 57 P HA 0.297 nan 4.420 nan 0.000 0.284 57 P C -0.401 176.912 177.300 0.021 0.000 1.258 57 P CA -0.418 62.694 63.100 0.021 0.000 0.824 57 P CB 0.850 32.560 31.700 0.017 0.000 1.038 58 N N -0.274 118.441 118.700 0.025 0.000 2.714 58 N HA -0.166 4.574 4.740 -0.000 0.000 0.252 58 N C -0.524 175.001 175.510 0.025 0.000 1.014 58 N CA 1.027 54.092 53.050 0.025 0.000 0.735 58 N CB -1.322 37.176 38.487 0.018 0.000 0.924 58 N HN 0.577 nan 8.380 nan 0.000 0.540 59 K N 0.648 121.065 120.400 0.029 0.000 2.234 59 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 59 K C -2.057 174.560 176.600 0.029 0.000 1.039 59 K CA -1.289 55.011 56.287 0.021 0.000 0.928 59 K CB 0.974 33.480 32.500 0.009 0.000 1.039 59 K HN -0.025 nan 8.250 nan 0.000 0.470 60 P HA 0.190 nan 4.420 nan 0.000 0.275 60 P C -1.275 176.031 177.300 0.009 0.000 1.266 60 P CA -0.461 62.656 63.100 0.028 0.000 0.793 60 P CB 0.851 32.559 31.700 0.014 0.000 1.074 61 A N 0.211 123.056 122.820 0.042 0.000 2.594 61 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 61 A C -1.428 176.179 177.584 0.038 0.000 1.105 61 A CA -0.546 51.499 52.037 0.013 0.000 0.694 61 A CB 0.940 20.052 19.000 0.187 0.000 1.291 61 A HN 0.393 nan 8.150 nan 0.000 0.410 62 I N 0.698 121.219 120.570 -0.083 0.000 2.465 62 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 62 I C -1.266 174.998 176.117 0.244 0.000 1.014 62 I CA -0.362 60.947 61.300 0.015 0.000 1.093 62 I CB 1.867 39.705 38.000 -0.268 0.000 1.267 62 I HN 0.671 nan 8.210 nan 0.000 0.431 63 F N 7.633 127.749 119.950 0.278 0.000 2.436 63 F HA 0.657 5.184 4.527 -0.000 0.000 0.340 63 F C -0.430 175.499 175.800 0.214 0.000 1.113 63 F CA -0.528 57.693 58.000 0.369 0.000 1.022 63 F CB 1.428 40.721 39.000 0.488 0.000 1.128 63 F HN 0.370 nan 8.300 nan 0.000 0.466 64 M N 6.471 125.900 119.600 -0.285 0.000 2.326 64 M HA 0.355 4.835 4.480 -0.000 0.000 0.292 64 M C -2.156 173.991 176.300 -0.254 0.000 1.081 64 M CA -0.444 54.744 55.300 -0.188 0.000 0.919 64 M CB 1.714 34.205 32.600 -0.182 0.000 1.634 64 M HN 0.725 nan 8.290 nan 0.000 0.451 65 D N 3.060 123.451 120.400 -0.016 0.000 2.490 65 D HA 0.744 5.384 4.640 -0.000 0.000 0.232 65 D C -1.410 174.947 176.300 0.095 0.000 1.053 65 D CA -0.469 53.600 54.000 0.115 0.000 0.914 65 D CB 1.975 43.044 40.800 0.449 0.000 1.431 65 D HN 0.658 nan 8.370 nan 0.000 0.483 66 c N -0.611 118.038 118.600 0.081 0.000 3.080 66 c HA 0.889 5.459 4.570 -0.000 0.000 0.307 66 c C 1.013 175.017 174.090 -0.144 0.000 1.311 66 c CA 0.014 56.334 56.329 -0.015 0.000 1.533 66 c CB 0.978 43.490 42.510 0.003 0.000 1.970 66 c HN 1.168 nan 8.230 nan 0.000 0.467 67 G N 0.458 109.012 108.800 -0.410 0.000 2.176 67 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 67 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 67 G C 0.301 175.128 174.900 -0.122 0.000 1.024 67 G CA 0.495 45.213 45.100 -0.637 0.000 0.755 67 G HN 0.663 nan 8.290 nan 0.000 0.507 68 F N 0.364 120.140 119.950 -0.290 0.000 2.102 68 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 68 F C 1.920 177.646 175.800 -0.125 0.000 1.105 68 F CA 1.753 59.618 58.000 -0.225 0.000 1.239 68 F CB -0.031 38.732 39.000 -0.395 0.000 0.991 68 F HN 0.447 nan 8.300 nan 0.000 0.474 69 H N -1.401 117.822 119.070 0.254 0.000 2.556 69 H HA 0.429 4.984 4.556 -0.000 0.000 0.310 69 H C 1.012 176.540 175.328 0.333 0.000 1.057 69 H CA -0.241 55.957 56.048 0.250 0.000 1.264 69 H CB 1.475 31.379 29.762 0.236 0.000 1.404 69 H HN 0.138 nan 8.280 nan 0.000 0.462 70 A N 4.177 127.300 122.820 0.505 0.000 1.915 70 A HA -0.288 4.031 4.320 -0.000 0.000 0.220 70 A C 2.218 180.221 177.584 0.698 0.000 1.198 70 A CA 2.067 54.490 52.037 0.643 0.000 0.647 70 A CB -0.413 18.972 19.000 0.641 0.000 0.825 70 A HN 0.893 nan 8.150 nan 0.000 0.456 71 R N 0.078 120.797 120.500 0.364 0.000 2.307 71 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 71 R C -0.098 176.318 176.300 0.193 0.000 1.000 71 R CA 0.940 57.110 56.100 0.116 0.000 1.023 71 R CB -0.339 29.817 30.300 -0.240 0.000 0.908 71 R HN 0.540 nan 8.270 nan 0.000 0.473 72 E N 1.167 121.639 120.200 0.453 0.000 2.261 72 E HA -0.026 4.324 4.350 -0.000 0.000 0.308 72 E C -0.208 176.820 176.600 0.714 0.000 1.400 72 E CA -0.515 56.225 56.400 0.567 0.000 1.542 72 E CB -0.031 29.988 29.700 0.533 0.000 1.369 72 E HN 0.353 nan 8.360 nan 0.000 0.493 73 W N 0.373 121.812 121.300 0.232 0.000 2.313 73 W HA -0.211 4.449 4.660 -0.000 0.000 0.293 73 W C 1.838 178.538 176.519 0.302 0.000 1.216 73 W CA 0.294 57.678 57.345 0.066 0.000 1.223 73 W CB -0.618 28.545 29.460 -0.495 0.000 1.138 73 W HN 0.415 nan 8.180 nan 0.000 0.535 74 I N 0.108 121.018 120.570 0.567 0.000 2.493 74 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 74 I C 2.660 179.083 176.117 0.509 0.000 1.160 74 I CA 1.823 63.476 61.300 0.587 0.000 1.445 74 I CB -0.899 37.373 38.000 0.453 0.000 1.086 74 I HN -0.095 nan 8.210 nan 0.000 0.433 75 S N 0.025 116.017 115.700 0.487 0.000 2.348 75 S HA -0.275 4.195 4.470 -0.000 0.000 0.221 75 S C 2.126 176.919 174.600 0.322 0.000 1.033 75 S CA 1.853 60.263 58.200 0.350 0.000 1.010 75 S CB -0.509 62.810 63.200 0.199 0.000 0.891 75 S HN 0.650 nan 8.310 nan 0.000 0.442 76 H N 1.489 120.676 119.070 0.196 0.000 2.352 76 H HA 0.127 4.683 4.556 -0.000 0.000 0.299 76 H C 2.475 177.892 175.328 0.148 0.000 1.097 76 H CA 1.469 57.567 56.048 0.082 0.000 1.311 76 H CB -0.931 28.738 29.762 -0.156 0.000 1.377 76 H HN 0.518 nan 8.280 nan 0.000 0.504 77 A N 0.565 123.633 122.820 0.413 0.000 1.933 77 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 77 A C 2.197 179.974 177.584 0.320 0.000 1.175 77 A CA 1.527 53.768 52.037 0.340 0.000 0.628 77 A CB -0.991 18.257 19.000 0.414 0.000 0.814 77 A HN 0.416 nan 8.150 nan 0.000 0.444 78 F N 0.318 120.417 119.950 0.249 0.000 2.102 78 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 78 F C 2.473 178.440 175.800 0.279 0.000 1.105 78 F CA 1.443 59.584 58.000 0.235 0.000 1.239 78 F CB -0.807 38.283 39.000 0.150 0.000 0.991 78 F HN 0.292 nan 8.300 nan 0.000 0.474 79 c N 0.506 119.123 118.600 0.028 0.000 2.413 79 c HA -0.223 4.346 4.570 -0.000 0.000 0.277 79 c C 2.750 176.879 174.090 0.066 0.000 1.265 79 c CA 1.513 57.834 56.329 -0.013 0.000 1.752 79 c CB -1.293 41.276 42.510 0.099 0.000 1.998 79 c HN 0.576 nan 8.230 nan 0.000 0.489 80 Q N -1.332 118.486 119.800 0.031 0.000 2.079 80 Q HA -0.197 4.142 4.340 -0.000 0.000 0.200 80 Q C 2.258 178.397 176.000 0.232 0.000 0.974 80 Q CA 1.484 57.239 55.803 -0.080 0.000 0.840 80 Q CB -0.277 28.197 28.738 -0.440 0.000 0.898 80 Q HN 0.837 nan 8.270 nan 0.000 0.430 81 W N 0.603 121.896 121.300 -0.010 0.000 2.358 81 W HA -0.234 4.426 4.660 -0.000 0.000 0.303 81 W C 1.810 178.187 176.519 -0.237 0.000 1.208 81 W CA 1.184 58.464 57.345 -0.109 0.000 1.274 81 W CB -0.438 28.968 29.460 -0.090 0.000 1.138 81 W HN 0.162 nan 8.180 nan 0.000 0.515 82 F N 1.159 120.953 119.950 -0.261 0.000 2.095 82 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 82 F C 2.229 177.917 175.800 -0.186 0.000 1.104 82 F CA 2.726 60.541 58.000 -0.309 0.000 1.232 82 F CB -0.860 37.838 39.000 -0.503 0.000 0.987 82 F HN -0.310 nan 8.300 nan 0.000 0.475 83 V N 1.068 120.998 119.914 0.028 0.000 2.287 83 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 83 V C 2.585 178.598 176.094 -0.135 0.000 1.053 83 V CA 2.372 64.694 62.300 0.036 0.000 1.027 83 V CB -0.850 31.197 31.823 0.373 0.000 0.646 83 V HN 0.363 nan 8.190 nan 0.000 0.447 84 R N -0.183 120.206 120.500 -0.186 0.000 2.081 84 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 84 R C 2.316 178.328 176.300 -0.480 0.000 1.131 84 R CA 1.500 57.349 56.100 -0.417 0.000 0.960 84 R CB -0.152 29.529 30.300 -1.030 0.000 0.856 84 R HN 0.464 nan 8.270 nan 0.000 0.436 85 E N 0.457 120.321 120.200 -0.561 0.000 2.110 85 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 85 E C 1.869 178.253 176.600 -0.361 0.000 0.988 85 E CA 1.309 57.439 56.400 -0.450 0.000 0.804 85 E CB -0.293 29.185 29.700 -0.370 0.000 0.745 85 E HN 0.471 nan 8.360 nan 0.000 0.458 86 A N 1.201 123.739 122.820 -0.470 0.000 1.902 86 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 86 A C 2.541 180.051 177.584 -0.123 0.000 1.181 86 A CA 2.113 53.948 52.037 -0.337 0.000 0.623 86 A CB -0.788 17.953 19.000 -0.433 0.000 0.818 86 A HN 0.230 nan 8.150 nan 0.000 0.443 87 V N -1.046 118.785 119.914 -0.138 0.000 2.407 87 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 87 V C 2.165 178.255 176.094 -0.007 0.000 1.041 87 V CA 1.708 63.979 62.300 -0.049 0.000 1.040 87 V CB -1.117 30.662 31.823 -0.073 0.000 0.671 87 V HN 0.514 nan 8.190 nan 0.000 0.455 88 L N 1.468 122.628 121.223 -0.105 0.000 2.478 88 L HA 0.208 4.548 4.340 -0.000 0.000 0.223 88 L C 2.150 178.965 176.870 -0.092 0.000 1.140 88 L CA 1.891 56.655 54.840 -0.128 0.000 0.842 88 L CB -2.149 39.771 42.059 -0.232 0.000 0.953 88 L HN 0.572 nan 8.230 nan 0.000 0.452 89 T N -5.401 109.152 114.554 -0.002 0.000 2.990 89 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 89 T C 0.587 175.398 174.700 0.185 0.000 1.041 89 T CA -0.212 61.931 62.100 0.072 0.000 1.010 89 T CB -0.675 68.181 68.868 -0.020 0.000 1.003 89 T HN 0.196 nan 8.240 nan 0.000 0.499 90 Y N 2.833 123.177 120.300 0.074 0.000 2.632 90 Y HA 0.388 4.938 4.550 -0.000 0.000 0.329 90 Y C 1.437 177.327 175.900 -0.016 0.000 1.174 90 Y CA 0.782 58.895 58.100 0.022 0.000 1.469 90 Y CB -0.165 38.292 38.460 -0.004 0.000 1.242 90 Y HN 0.460 nan 8.280 nan 0.000 0.540 91 G N 3.737 111.996 108.800 -0.902 0.000 2.195 91 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.246 91 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.246 91 G C 0.301 174.775 174.900 -0.711 0.000 0.984 91 G CA 0.626 45.222 45.100 -0.840 0.000 0.633 91 G HN 0.704 nan 8.290 nan 0.000 0.525 92 Y N -0.111 120.045 120.300 -0.240 0.000 2.594 92 Y HA 0.427 4.976 4.550 -0.000 0.000 0.283 92 Y C 1.381 177.191 175.900 -0.149 0.000 1.140 92 Y CA 0.452 58.458 58.100 -0.158 0.000 1.261 92 Y CB 0.450 38.842 38.460 -0.114 0.000 1.358 92 Y HN 0.215 nan 8.280 nan 0.000 0.513 93 E N 1.489 121.699 120.200 0.016 0.000 2.174 93 E HA 0.116 4.466 4.350 -0.000 0.000 0.282 93 E C 0.851 177.363 176.600 -0.147 0.000 0.992 93 E CA 0.376 56.748 56.400 -0.046 0.000 0.803 93 E CB 1.649 31.337 29.700 -0.021 0.000 1.090 93 E HN 0.353 nan 8.360 nan 0.000 0.396 94 S N 5.023 120.608 115.700 -0.191 0.000 2.365 94 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 94 S C 1.529 175.892 174.600 -0.395 0.000 1.039 94 S CA 1.209 59.231 58.200 -0.296 0.000 1.033 94 S CB -0.434 62.561 63.200 -0.342 0.000 0.887 94 S HN 0.656 nan 8.310 nan 0.000 0.447 95 H N 0.400 119.287 119.070 -0.306 0.000 2.299 95 H HA 0.032 4.588 4.556 -0.000 0.000 0.302 95 H C 2.264 176.984 175.328 -1.013 0.000 1.078 95 H CA 1.896 57.563 56.048 -0.636 0.000 1.323 95 H CB -0.607 28.774 29.762 -0.634 0.000 1.381 95 H HN 0.467 nan 8.280 nan 0.000 0.498 96 M N 0.900 120.190 119.600 -0.516 0.000 2.159 96 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 96 M C 2.073 178.382 176.300 0.014 0.000 1.063 96 M CA 1.464 56.608 55.300 -0.261 0.000 1.110 96 M CB -0.532 32.036 32.600 -0.053 0.000 1.374 96 M HN 0.067 nan 8.290 nan 0.000 0.411 97 T N -0.024 114.479 114.554 -0.086 0.000 2.708 97 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 97 T C 1.685 176.451 174.700 0.110 0.000 1.037 97 T CA 1.816 63.869 62.100 -0.078 0.000 1.146 97 T CB -0.352 68.309 68.868 -0.346 0.000 0.865 97 T HN 0.624 nan 8.240 nan 0.000 0.435 98 E N 0.400 120.601 120.200 0.001 0.000 2.077 98 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 98 E C 1.913 178.695 176.600 0.303 0.000 0.989 98 E CA 0.994 57.454 56.400 0.100 0.000 0.800 98 E CB -0.300 29.422 29.700 0.037 0.000 0.746 98 E HN 0.633 nan 8.360 nan 0.000 0.452 99 F N 0.784 120.852 119.950 0.196 0.000 2.065 99 F HA -0.242 4.284 4.527 -0.000 0.000 0.298 99 F C 2.345 178.288 175.800 0.239 0.000 1.112 99 F CA 0.596 58.745 58.000 0.249 0.000 1.212 99 F CB -0.153 39.087 39.000 0.401 0.000 0.975 99 F HN 0.091 nan 8.300 nan 0.000 0.476 100 L N -0.436 121.081 121.223 0.491 0.000 2.291 100 L HA -0.151 4.189 4.340 -0.000 0.000 0.214 100 L C 1.809 178.785 176.870 0.176 0.000 1.120 100 L CA 0.439 55.453 54.840 0.290 0.000 0.799 100 L CB -0.643 41.499 42.059 0.138 0.000 0.925 100 L HN 0.163 nan 8.230 nan 0.000 0.446 101 N N 0.647 119.497 118.700 0.249 0.000 2.207 101 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 101 N C 1.713 177.289 175.510 0.110 0.000 1.020 101 N CA 1.116 54.270 53.050 0.173 0.000 0.858 101 N CB 0.087 38.680 38.487 0.177 0.000 0.991 101 N HN 0.361 nan 8.380 nan 0.000 0.427 102 K N -0.145 120.330 120.400 0.125 0.000 2.211 102 K HA 0.105 4.425 4.320 -0.000 0.000 0.201 102 K C 0.245 176.869 176.600 0.041 0.000 1.052 102 K CA 0.518 56.852 56.287 0.078 0.000 0.973 102 K CB 0.205 32.758 32.500 0.088 0.000 0.766 102 K HN 0.107 nan 8.250 nan 0.000 0.466 103 L N -2.194 119.051 121.223 0.036 0.000 2.322 103 L HA 0.579 4.919 4.340 -0.000 0.000 0.252 103 L C -1.252 175.579 176.870 -0.066 0.000 1.055 103 L CA -1.139 53.672 54.840 -0.049 0.000 0.849 103 L CB 1.085 43.057 42.059 -0.144 0.000 1.446 103 L HN -0.280 nan 8.230 nan 0.000 0.416 104 D N 0.103 120.414 120.400 -0.147 0.000 2.252 104 D HA 0.508 5.148 4.640 -0.000 0.000 0.245 104 D C -1.417 174.721 176.300 -0.270 0.000 1.009 104 D CA 0.257 54.153 54.000 -0.172 0.000 0.870 104 D CB 2.062 42.682 40.800 -0.299 0.000 1.251 104 D HN 0.392 nan 8.370 nan 0.000 0.460 105 F N 1.299 121.191 119.950 -0.097 0.000 2.402 105 F HA 0.266 4.793 4.527 -0.000 0.000 0.355 105 F C -0.174 175.565 175.800 -0.101 0.000 1.123 105 F CA -0.777 57.212 58.000 -0.019 0.000 1.021 105 F CB 0.926 40.025 39.000 0.164 0.000 1.160 105 F HN 0.188 nan 8.300 nan 0.000 0.451 106 Y N 3.533 123.925 120.300 0.154 0.000 2.425 106 Y HA 0.461 5.011 4.550 -0.000 0.000 0.347 106 Y C -0.251 175.489 175.900 -0.266 0.000 0.976 106 Y CA -0.747 57.351 58.100 -0.004 0.000 1.190 106 Y CB 0.983 39.508 38.460 0.107 0.000 1.136 106 Y HN 0.145 nan 8.280 nan 0.000 0.517 107 V N 6.496 126.414 119.914 0.007 0.000 2.334 107 V HA 0.217 4.337 4.120 -0.000 0.000 0.281 107 V C -0.314 175.761 176.094 -0.032 0.000 1.016 107 V CA -0.856 61.408 62.300 -0.060 0.000 0.832 107 V CB 1.581 33.458 31.823 0.089 0.000 0.999 107 V HN 0.624 nan 8.190 nan 0.000 0.439 108 L N 8.152 129.309 121.223 -0.110 0.000 2.287 108 L HA 0.389 4.729 4.340 -0.000 0.000 0.280 108 L C -1.509 175.424 176.870 0.106 0.000 1.055 108 L CA -1.889 52.970 54.840 0.033 0.000 0.863 108 L CB 2.134 44.233 42.059 0.067 0.000 1.245 108 L HN 0.427 nan 8.230 nan 0.000 0.432 109 P HA -0.139 nan 4.420 nan 0.000 0.215 109 P C -0.444 176.943 177.300 0.146 0.000 1.157 109 P CA 1.029 64.264 63.100 0.225 0.000 0.874 109 P CB 0.217 32.150 31.700 0.389 0.000 0.790 110 V N -0.012 120.003 119.914 0.168 0.000 2.567 110 V HA 0.130 4.250 4.120 -0.000 0.000 0.298 110 V C 0.816 176.886 176.094 -0.040 0.000 1.047 110 V CA -0.460 61.850 62.300 0.017 0.000 0.880 110 V CB 1.945 33.803 31.823 0.059 0.000 1.009 110 V HN -0.020 nan 8.190 nan 0.000 0.429 111 L N 3.272 124.457 121.223 -0.064 0.000 2.084 111 L HA 0.236 4.576 4.340 -0.000 0.000 0.202 111 L C 1.261 178.042 176.870 -0.149 0.000 1.074 111 L CA 1.676 56.453 54.840 -0.104 0.000 0.757 111 L CB 0.010 41.955 42.059 -0.190 0.000 0.918 111 L HN 0.827 nan 8.230 nan 0.000 0.444 112 N N 1.177 119.810 118.700 -0.111 0.000 3.124 112 N HA 0.068 4.808 4.740 -0.000 0.000 0.284 112 N C 1.098 176.619 175.510 0.019 0.000 1.209 112 N CA 0.096 53.130 53.050 -0.025 0.000 1.149 112 N CB -0.265 38.264 38.487 0.070 0.000 1.434 112 N HN 0.298 nan 8.380 nan 0.000 0.529 113 I N 0.121 120.594 120.570 -0.161 0.000 2.179 113 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 113 I C 1.328 177.380 176.117 -0.108 0.000 1.088 113 I CA 0.942 62.037 61.300 -0.341 0.000 1.357 113 I CB 0.029 37.525 38.000 -0.841 0.000 1.051 113 I HN 0.266 nan 8.210 nan 0.000 0.409 114 D N 0.955 121.334 120.400 -0.035 0.000 2.123 114 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 114 D C 2.228 178.620 176.300 0.153 0.000 0.992 114 D CA 1.662 55.695 54.000 0.055 0.000 0.833 114 D CB -0.693 40.153 40.800 0.076 0.000 0.954 114 D HN 0.411 nan 8.370 nan 0.000 0.455 115 G N -0.459 108.484 108.800 0.238 0.000 2.402 115 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 115 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 115 G C 1.591 176.805 174.900 0.523 0.000 1.162 115 G CA 0.499 45.859 45.100 0.433 0.000 0.777 115 G HN 0.239 nan 8.290 nan 0.000 0.539 116 Y N 1.370 121.866 120.300 0.327 0.000 2.145 116 Y HA -0.070 4.480 4.550 -0.000 0.000 0.286 116 Y C 2.609 178.741 175.900 0.386 0.000 1.145 116 Y CA 1.117 59.434 58.100 0.361 0.000 1.148 116 Y CB -0.325 38.288 38.460 0.254 0.000 0.981 116 Y HN 0.184 nan 8.280 nan 0.000 0.507 117 I N -1.278 119.432 120.570 0.232 0.000 2.208 117 I HA -0.376 3.794 4.170 -0.000 0.000 0.245 117 I C 2.065 178.312 176.117 0.218 0.000 1.097 117 I CA 1.723 63.114 61.300 0.152 0.000 1.363 117 I CB -0.606 37.482 38.000 0.148 0.000 1.051 117 I HN 0.200 nan 8.210 nan 0.000 0.413 118 Y N 1.741 122.102 120.300 0.103 0.000 2.274 118 Y HA -0.300 4.250 4.550 -0.000 0.000 0.290 118 Y C 2.918 178.896 175.900 0.130 0.000 1.145 118 Y CA 2.032 60.151 58.100 0.032 0.000 1.203 118 Y CB -0.458 37.893 38.460 -0.182 0.000 0.984 118 Y HN 0.325 nan 8.280 nan 0.000 0.533 119 T N -4.196 110.561 114.554 0.339 0.000 2.995 119 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 119 T C 1.529 176.364 174.700 0.225 0.000 1.091 119 T CA 1.113 63.400 62.100 0.311 0.000 1.128 119 T CB -0.643 68.544 68.868 0.532 0.000 0.891 119 T HN 0.439 nan 8.240 nan 0.000 0.492 120 W N 2.072 123.417 121.300 0.076 0.000 2.539 120 W HA 0.148 4.807 4.660 -0.000 0.000 0.281 120 W C 2.924 179.429 176.519 -0.024 0.000 1.220 120 W CA 1.097 58.464 57.345 0.036 0.000 1.332 120 W CB -0.172 29.190 29.460 -0.163 0.000 1.095 120 W HN 0.423 nan 8.180 nan 0.000 0.571 121 T N -3.390 111.234 114.554 0.118 0.000 3.031 121 T HA 0.130 4.480 4.350 -0.000 0.000 0.254 121 T C 1.535 176.136 174.700 -0.166 0.000 1.060 121 T CA 0.737 62.830 62.100 -0.012 0.000 1.135 121 T CB 0.173 69.023 68.868 -0.030 0.000 0.896 121 T HN -0.191 nan 8.240 nan 0.000 0.472 122 K N 0.470 120.656 120.400 -0.356 0.000 2.641 122 K HA 0.286 4.606 4.320 -0.000 0.000 0.222 122 K C -0.059 176.363 176.600 -0.297 0.000 1.474 122 K CA -0.024 55.988 56.287 -0.457 0.000 0.873 122 K CB -0.244 31.654 32.500 -1.004 0.000 1.817 122 K HN 0.166 nan 8.250 nan 0.000 0.419 123 N N 2.014 120.528 118.700 -0.310 0.000 2.564 123 N HA 0.098 4.838 4.740 -0.000 0.000 0.248 123 N C 0.505 176.074 175.510 0.098 0.000 0.986 123 N CA 0.045 53.101 53.050 0.010 0.000 0.921 123 N CB 1.436 40.083 38.487 0.267 0.000 1.136 123 N HN -0.044 nan 8.380 nan 0.000 0.509 124 R N 3.205 123.693 120.500 -0.019 0.000 2.200 124 R HA 0.069 4.409 4.340 -0.000 0.000 0.234 124 R C 1.014 177.261 176.300 -0.088 0.000 1.127 124 R CA 1.586 57.610 56.100 -0.127 0.000 0.989 124 R CB 0.000 30.134 30.300 -0.276 0.000 0.869 124 R HN 0.540 nan 8.270 nan 0.000 0.459 125 M N -0.655 118.955 119.600 0.017 0.000 2.431 125 M HA 0.074 4.554 4.480 -0.000 0.000 0.237 125 M C -0.249 176.079 176.300 0.046 0.000 1.130 125 M CA -0.365 54.928 55.300 -0.012 0.000 1.002 125 M CB -0.630 31.969 32.600 -0.001 0.000 1.524 125 M HN 0.181 nan 8.290 nan 0.000 0.482 126 W N 2.754 124.084 121.300 0.050 0.000 2.181 126 W HA 0.010 4.670 4.660 -0.000 0.000 0.335 126 W C 1.093 177.657 176.519 0.075 0.000 1.310 126 W CA 0.769 58.182 57.345 0.112 0.000 1.226 126 W CB 0.646 30.273 29.460 0.279 0.000 1.155 126 W HN 0.384 nan 8.180 nan 0.000 0.565 127 R N 2.316 122.425 120.500 -0.651 0.000 2.444 127 R HA 0.162 4.502 4.340 -0.000 0.000 0.201 127 R C 0.193 176.404 176.300 -0.149 0.000 0.861 127 R CA -0.175 55.750 56.100 -0.292 0.000 1.034 127 R CB 0.080 30.142 30.300 -0.396 0.000 1.347 127 R HN 0.233 nan 8.270 nan 0.000 0.659 128 K N 1.631 121.742 120.400 -0.483 0.000 2.273 128 K HA 0.121 4.441 4.320 -0.000 0.000 0.240 128 K C 0.275 177.056 176.600 0.302 0.000 1.056 128 K CA 0.352 56.602 56.287 -0.061 0.000 0.910 128 K CB 0.514 32.928 32.500 -0.144 0.000 1.196 128 K HN 0.217 nan 8.250 nan 0.000 0.509 129 T N -1.032 113.674 114.554 0.254 0.000 2.753 129 T HA 0.182 4.532 4.350 -0.000 0.000 0.309 129 T C 0.789 175.652 174.700 0.271 0.000 1.043 129 T CA -0.468 61.767 62.100 0.224 0.000 0.964 129 T CB 0.479 69.393 68.868 0.076 0.000 1.206 129 T HN 0.348 nan 8.240 nan 0.000 0.528 130 R N 0.419 120.941 120.500 0.038 0.000 2.629 130 R HA 0.274 4.614 4.340 -0.000 0.000 0.386 130 R C 0.520 176.542 176.300 -0.464 0.000 1.071 130 R CA -0.236 55.773 56.100 -0.153 0.000 1.104 130 R CB -0.154 30.033 30.300 -0.188 0.000 1.370 130 R HN 0.846 nan 8.270 nan 0.000 0.574 131 S N 0.246 115.558 115.700 -0.647 0.000 2.603 131 S HA 0.256 4.726 4.470 -0.000 0.000 0.268 131 S C 0.662 174.804 174.600 -0.762 0.000 1.317 131 S CA -0.483 56.852 58.200 -1.440 0.000 1.012 131 S CB 1.259 63.951 63.200 -0.846 0.000 0.926 131 S HN 0.238 nan 8.310 nan 0.000 0.539 132 T N 0.637 114.762 114.554 -0.715 0.000 2.904 132 T HA 0.414 4.764 4.350 -0.000 0.000 0.290 132 T C -0.448 174.193 174.700 -0.098 0.000 1.018 132 T CA -0.925 61.041 62.100 -0.225 0.000 1.075 132 T CB 0.086 68.933 68.868 -0.035 0.000 0.986 132 T HN 0.643 nan 8.240 nan 0.000 0.523 133 N N 0.806 119.483 118.700 -0.039 0.000 2.342 133 N HA 0.482 5.222 4.740 -0.000 0.000 0.293 133 N C -0.451 175.062 175.510 0.005 0.000 1.026 133 N CA -0.538 52.515 53.050 0.006 0.000 0.857 133 N CB 1.910 40.383 38.487 -0.023 0.000 1.256 133 N HN 0.985 nan 8.380 nan 0.000 0.484 134 A N 0.808 123.644 122.820 0.027 0.000 2.545 134 A HA 0.402 4.722 4.320 -0.000 0.000 0.253 134 A C 1.340 178.929 177.584 0.007 0.000 1.074 134 A CA 0.905 52.955 52.037 0.022 0.000 0.760 134 A CB -0.771 18.249 19.000 0.033 0.000 1.005 134 A HN 0.985 nan 8.150 nan 0.000 0.506 135 G N 1.436 110.238 108.800 0.004 0.000 2.143 135 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.248 135 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.248 135 G C 0.354 175.246 174.900 -0.014 0.000 0.991 135 G CA 0.949 46.048 45.100 -0.002 0.000 0.689 135 G HN 2.015 nan 8.290 nan 0.000 0.522 136 T N -1.914 112.628 114.554 -0.021 0.000 2.889 136 T HA 0.595 4.945 4.350 -0.000 0.000 0.315 136 T C 1.417 176.102 174.700 -0.026 0.000 1.291 136 T CA 1.070 63.151 62.100 -0.032 0.000 1.028 136 T CB 1.099 69.930 68.868 -0.061 0.000 1.235 136 T HN 0.819 nan 8.240 nan 0.000 0.491 137 T N -0.280 114.262 114.554 -0.020 0.000 3.088 137 T HA 0.153 4.503 4.350 -0.000 0.000 0.259 137 T C 1.077 175.769 174.700 -0.013 0.000 1.122 137 T CA 0.073 62.165 62.100 -0.012 0.000 1.095 137 T CB -0.775 68.091 68.868 -0.003 0.000 0.930 137 T HN 0.587 nan 8.240 nan 0.000 0.508 138 c N 2.934 121.520 118.600 -0.024 0.000 2.653 138 c HA 0.451 5.021 4.570 -0.000 0.000 0.421 138 c C 0.618 174.705 174.090 -0.006 0.000 1.334 138 c CA -1.132 55.191 56.329 -0.010 0.000 1.885 138 c CB -1.024 41.455 42.510 -0.052 0.000 2.645 138 c HN 0.466 nan 8.230 nan 0.000 0.601 139 I N 2.767 123.375 120.570 0.064 0.000 2.525 139 I HA 0.660 4.830 4.170 -0.000 0.000 0.301 139 I C 0.674 176.921 176.117 0.217 0.000 0.992 139 I CA 0.684 62.021 61.300 0.062 0.000 1.162 139 I CB 0.686 38.662 38.000 -0.040 0.000 1.332 139 I HN 1.025 nan 8.210 nan 0.000 0.458 140 G N 4.072 112.952 108.800 0.133 0.000 2.705 140 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.686 140 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.686 140 G C -0.637 174.406 174.900 0.238 0.000 1.285 140 G CA -0.884 44.339 45.100 0.205 0.000 0.800 140 G HN 0.681 nan 8.290 nan 0.000 0.611 141 T N 1.161 115.824 114.554 0.182 0.000 2.893 141 T HA 0.517 4.867 4.350 -0.000 0.000 0.291 141 T C -0.572 174.195 174.700 0.111 0.000 1.028 141 T CA -0.345 61.850 62.100 0.158 0.000 0.995 141 T CB 1.865 70.739 68.868 0.011 0.000 1.051 141 T HN 0.787 nan 8.240 nan 0.000 0.470 142 D N 3.527 123.994 120.400 0.112 0.000 2.338 142 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 142 D C -1.107 175.329 176.300 0.227 0.000 1.237 142 D CA -2.162 51.949 54.000 0.185 0.000 0.883 142 D CB 1.357 42.265 40.800 0.179 0.000 1.087 142 D HN 0.098 nan 8.370 nan 0.000 0.485 143 P HA -0.144 nan 4.420 nan 0.000 0.218 143 P C 0.732 178.343 177.300 0.519 0.000 1.149 143 P CA 0.690 63.921 63.100 0.219 0.000 0.817 143 P CB 0.358 32.054 31.700 -0.007 0.000 0.785 144 N N -0.357 118.707 118.700 0.608 0.000 2.421 144 N HA -0.005 4.735 4.740 -0.000 0.000 0.201 144 N C 0.904 176.659 175.510 0.409 0.000 1.198 144 N CA 0.149 53.547 53.050 0.581 0.000 0.838 144 N CB -0.239 38.477 38.487 0.381 0.000 1.011 144 N HN -0.103 nan 8.380 nan 0.000 0.463 145 R N -0.966 119.753 120.500 0.365 0.000 2.549 145 R HA 0.221 4.561 4.340 -0.000 0.000 0.344 145 R C 0.329 176.830 176.300 0.336 0.000 0.979 145 R CA -0.084 56.171 56.100 0.259 0.000 1.140 145 R CB -0.354 30.030 30.300 0.141 0.000 1.377 145 R HN 0.252 nan 8.270 nan 0.000 0.541 146 N N 0.072 118.979 118.700 0.346 0.000 2.203 146 N HA 0.110 4.849 4.740 -0.000 0.000 0.207 146 N C -0.644 174.796 175.510 -0.117 0.000 1.130 146 N CA -0.018 53.127 53.050 0.158 0.000 0.861 146 N CB 0.437 38.889 38.487 -0.058 0.000 1.005 146 N HN -0.109 nan 8.380 nan 0.000 0.507 147 F N 0.775 120.774 119.950 0.081 0.000 2.378 147 F HA 0.164 4.691 4.527 -0.000 0.000 0.325 147 F C 1.000 176.798 175.800 -0.004 0.000 1.097 147 F CA -0.867 57.069 58.000 -0.108 0.000 1.079 147 F CB 0.779 39.721 39.000 -0.095 0.000 1.240 147 F HN -0.115 nan 8.300 nan 0.000 0.519 148 D N 1.768 122.175 120.400 0.010 0.000 2.767 148 D HA 0.360 5.000 4.640 -0.000 0.000 0.231 148 D C -0.788 175.690 176.300 0.297 0.000 1.105 148 D CA 0.233 54.308 54.000 0.126 0.000 1.024 148 D CB -0.382 40.452 40.800 0.057 0.000 1.123 148 D HN 0.531 nan 8.370 nan 0.000 0.470 149 A N 1.230 124.178 122.820 0.213 0.000 2.646 149 A HA 0.589 4.909 4.320 -0.000 0.000 0.312 149 A C 1.051 178.348 177.584 -0.479 0.000 1.245 149 A CA -0.349 51.654 52.037 -0.056 0.000 0.755 149 A CB 0.520 19.648 19.000 0.212 0.000 1.132 149 A HN 0.454 nan 8.150 nan 0.000 0.458 150 G N 1.064 109.474 108.800 -0.649 0.000 2.341 150 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.292 150 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.292 150 G C 0.267 175.085 174.900 -0.138 0.000 1.021 150 G CA 0.552 45.350 45.100 -0.503 0.000 0.905 150 G HN 1.576 nan 8.290 nan 0.000 0.508 151 W N -0.966 120.239 121.300 -0.159 0.000 2.549 151 W HA 0.193 4.853 4.660 -0.000 0.000 0.343 151 W C 1.383 177.870 176.519 -0.054 0.000 1.278 151 W CA 0.799 58.096 57.345 -0.079 0.000 1.277 151 W CB -0.340 29.077 29.460 -0.073 0.000 1.249 151 W HN 1.000 nan 8.180 nan 0.000 0.572 152 c N 4.577 122.654 118.600 -0.872 0.000 4.265 152 c HA -0.340 4.230 4.570 -0.000 0.000 0.287 152 c C 2.250 176.078 174.090 -0.437 0.000 1.451 152 c CA 2.159 57.964 56.329 -0.874 0.000 1.966 152 c CB -2.485 39.056 42.510 -1.616 0.000 1.302 152 c HN 0.936 nan 8.230 nan 0.000 0.794 153 T N -4.010 110.394 114.554 -0.250 0.000 2.985 153 T HA 0.231 4.581 4.350 -0.000 0.000 0.266 153 T C 0.668 175.315 174.700 -0.088 0.000 1.076 153 T CA 1.760 63.782 62.100 -0.131 0.000 1.135 153 T CB 0.182 69.015 68.868 -0.058 0.000 0.890 153 T HN 0.906 nan 8.240 nan 0.000 0.480 154 T N -0.969 113.539 114.554 -0.076 0.000 2.885 154 T HA 0.489 4.839 4.350 -0.000 0.000 0.322 154 T C 0.322 175.013 174.700 -0.014 0.000 1.387 154 T CA 0.248 62.323 62.100 -0.041 0.000 1.041 154 T CB 0.985 69.835 68.868 -0.030 0.000 1.287 154 T HN 0.874 nan 8.240 nan 0.000 0.491 155 G N 1.291 110.100 108.800 0.014 0.000 2.341 155 G HA2 0.209 4.169 3.960 -0.000 0.000 0.292 155 G HA3 0.209 4.169 3.960 -0.000 0.000 0.292 155 G C 0.162 175.101 174.900 0.066 0.000 1.021 155 G CA 0.476 45.627 45.100 0.085 0.000 0.905 155 G HN 1.377 nan 8.290 nan 0.000 0.508 156 A N -1.493 121.322 122.820 -0.010 0.000 2.587 156 A HA 0.913 5.233 4.320 -0.000 0.000 0.293 156 A C -0.141 177.418 177.584 -0.042 0.000 1.087 156 A CA 0.500 52.519 52.037 -0.030 0.000 0.692 156 A CB 1.509 20.444 19.000 -0.109 0.000 1.291 156 A HN 1.600 nan 8.150 nan 0.000 0.407 157 S N -0.621 115.082 115.700 0.004 0.000 2.549 157 S HA 0.553 5.023 4.470 -0.000 0.000 0.297 157 S C 1.007 175.679 174.600 0.120 0.000 1.115 157 S CA 0.333 58.557 58.200 0.041 0.000 1.059 157 S CB 0.968 64.205 63.200 0.061 0.000 1.046 157 S HN 1.409 nan 8.310 nan 0.000 0.506 158 T N 0.005 114.617 114.554 0.097 0.000 3.086 158 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 158 T C 0.096 174.901 174.700 0.175 0.000 1.074 158 T CA -0.228 61.979 62.100 0.180 0.000 0.988 158 T CB -0.152 68.754 68.868 0.063 0.000 0.988 158 T HN 0.493 nan 8.240 nan 0.000 0.530 159 D N 2.362 122.794 120.400 0.053 0.000 2.317 159 D HA 0.282 4.922 4.640 -0.000 0.000 0.234 159 D C -1.870 174.174 176.300 -0.427 0.000 1.112 159 D CA -2.526 51.391 54.000 -0.138 0.000 0.840 159 D CB 2.148 42.901 40.800 -0.078 0.000 1.078 159 D HN -0.046 nan 8.370 nan 0.000 0.486 160 P HA -0.070 nan 4.420 nan 0.000 0.221 160 P C 1.039 178.079 177.300 -0.434 0.000 1.145 160 P CA 0.720 63.129 63.100 -1.153 0.000 0.795 160 P CB 0.214 31.475 31.700 -0.731 0.000 0.775 161 c N -1.560 116.889 118.600 -0.252 0.000 2.562 161 c HA 0.110 4.680 4.570 -0.000 0.000 0.266 161 c C 0.778 174.822 174.090 -0.077 0.000 1.382 161 c CA -0.153 56.108 56.329 -0.115 0.000 1.742 161 c CB -1.524 40.940 42.510 -0.078 0.000 1.812 161 c HN 0.203 nan 8.230 nan 0.000 0.559 162 D N 0.813 121.167 120.400 -0.076 0.000 2.253 162 D HA 0.132 4.772 4.640 -0.000 0.000 0.249 162 D C 1.039 177.323 176.300 -0.026 0.000 1.049 162 D CA -0.277 53.701 54.000 -0.036 0.000 0.929 162 D CB 0.554 41.350 40.800 -0.007 0.000 1.176 162 D HN 0.141 nan 8.370 nan 0.000 0.437 163 E N -0.020 120.140 120.200 -0.066 0.000 2.268 163 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 163 E C 1.078 177.649 176.600 -0.047 0.000 0.995 163 E CA 0.954 57.282 56.400 -0.120 0.000 0.836 163 E CB -0.074 29.534 29.700 -0.152 0.000 0.763 163 E HN 0.526 nan 8.360 nan 0.000 0.491 164 T N -1.997 112.568 114.554 0.018 0.000 3.214 164 T HA 0.034 4.384 4.350 -0.000 0.000 0.264 164 T C 0.324 175.092 174.700 0.114 0.000 1.012 164 T CA -0.668 61.468 62.100 0.059 0.000 0.901 164 T CB -0.638 68.262 68.868 0.053 0.000 1.070 164 T HN -0.066 nan 8.240 nan 0.000 0.561 165 Y N 2.499 122.794 120.300 -0.009 0.000 2.721 165 Y HA 0.179 4.729 4.550 -0.000 0.000 0.329 165 Y C 1.578 177.510 175.900 0.053 0.000 1.211 165 Y CA -1.596 56.509 58.100 0.008 0.000 1.512 165 Y CB 0.218 38.683 38.460 0.008 0.000 1.249 165 Y HN 0.528 nan 8.280 nan 0.000 0.549 166 c N 4.015 122.438 118.600 -0.295 0.000 2.562 166 c HA 0.631 5.201 4.570 -0.000 0.000 0.266 166 c C 1.107 175.066 174.090 -0.217 0.000 1.382 166 c CA 0.047 56.241 56.329 -0.225 0.000 1.742 166 c CB -1.546 40.746 42.510 -0.363 0.000 1.812 166 c HN 1.413 nan 8.230 nan 0.000 0.559 167 G N 0.858 108.988 108.800 -1.117 0.000 2.655 167 G HA2 0.001 3.961 3.960 -0.000 0.000 0.680 167 G HA3 0.001 3.961 3.960 -0.000 0.000 0.680 167 G C 0.467 175.282 174.900 -0.142 0.000 1.302 167 G CA 0.284 44.955 45.100 -0.715 0.000 0.872 167 G HN 1.126 nan 8.290 nan 0.000 0.540 168 S N -0.646 115.061 115.700 0.012 0.000 2.461 168 S HA 0.571 5.041 4.470 -0.000 0.000 0.228 168 S C 1.112 175.718 174.600 0.009 0.000 1.005 168 S CA 1.815 60.089 58.200 0.123 0.000 0.942 168 S CB 0.124 63.370 63.200 0.078 0.000 0.776 168 S HN 2.522 nan 8.310 nan 0.000 0.514 169 A N 0.023 122.643 122.820 -0.333 0.000 2.583 169 A HA 0.732 5.052 4.320 -0.000 0.000 0.292 169 A C -0.600 176.224 177.584 -1.266 0.000 1.045 169 A CA -0.553 50.875 52.037 -1.014 0.000 0.672 169 A CB 0.043 18.716 19.000 -0.545 0.000 1.283 169 A HN 1.018 nan 8.150 nan 0.000 0.419 170 A N 0.494 122.234 122.820 -1.800 0.000 2.540 170 A HA 0.497 4.817 4.320 -0.000 0.000 0.239 170 A C 0.693 177.843 177.584 -0.723 0.000 1.061 170 A CA 1.174 52.454 52.037 -1.261 0.000 0.758 170 A CB -0.729 17.712 19.000 -0.931 0.000 0.991 170 A HN 1.526 nan 8.150 nan 0.000 0.502 171 E N 0.783 120.600 120.200 -0.638 0.000 2.791 171 E HA -0.249 4.100 4.350 -0.000 0.000 0.271 171 E C 1.155 177.524 176.600 -0.385 0.000 1.044 171 E CA 0.744 56.817 56.400 -0.545 0.000 0.814 171 E CB -2.105 27.292 29.700 -0.504 0.000 1.400 171 E HN 1.045 nan 8.360 nan 0.000 0.423 172 S N -0.585 114.901 115.700 -0.356 0.000 2.423 172 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 172 S C 0.813 175.314 174.600 -0.166 0.000 1.014 172 S CA 0.531 58.589 58.200 -0.235 0.000 0.965 172 S CB 0.224 63.303 63.200 -0.203 0.000 0.785 172 S HN 0.183 nan 8.310 nan 0.000 0.495 173 E N 1.701 121.786 120.200 -0.192 0.000 2.313 173 E HA 0.287 4.637 4.350 -0.000 0.000 0.276 173 E C 0.529 177.050 176.600 -0.131 0.000 1.031 173 E CA -0.246 56.077 56.400 -0.129 0.000 0.857 173 E CB 0.919 30.538 29.700 -0.135 0.000 1.040 173 E HN 0.346 nan 8.360 nan 0.000 0.408 174 K N 1.813 122.179 120.400 -0.056 0.000 2.103 174 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 174 K C 1.467 178.012 176.600 -0.092 0.000 1.048 174 K CA 1.564 57.816 56.287 -0.058 0.000 0.930 174 K CB 0.124 32.620 32.500 -0.007 0.000 0.716 174 K HN 0.332 nan 8.250 nan 0.000 0.444 175 E N -0.215 119.927 120.200 -0.097 0.000 2.047 175 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 175 E C 2.144 178.644 176.600 -0.165 0.000 0.987 175 E CA 1.946 58.273 56.400 -0.121 0.000 0.799 175 E CB -0.432 29.189 29.700 -0.130 0.000 0.752 175 E HN 0.463 nan 8.360 nan 0.000 0.449 176 T N -0.845 113.553 114.554 -0.259 0.000 2.857 176 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 176 T C 1.886 176.310 174.700 -0.461 0.000 1.048 176 T CA 1.235 63.068 62.100 -0.446 0.000 1.139 176 T CB -0.130 68.265 68.868 -0.788 0.000 0.874 176 T HN 0.035 nan 8.240 nan 0.000 0.455 177 K N 1.446 121.634 120.400 -0.354 0.000 2.097 177 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 177 K C 2.589 179.093 176.600 -0.160 0.000 1.049 177 K CA 1.104 57.223 56.287 -0.281 0.000 0.933 177 K CB -0.589 31.784 32.500 -0.212 0.000 0.717 177 K HN 0.411 nan 8.250 nan 0.000 0.442 178 A N 1.308 124.065 122.820 -0.104 0.000 1.877 178 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 178 A C 2.039 179.648 177.584 0.042 0.000 1.186 178 A CA 1.331 53.354 52.037 -0.023 0.000 0.620 178 A CB -0.641 18.345 19.000 -0.023 0.000 0.822 178 A HN 0.378 nan 8.150 nan 0.000 0.443 179 L N -0.163 121.083 121.223 0.039 0.000 2.017 179 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 179 L C 2.699 179.638 176.870 0.114 0.000 1.073 179 L CA 2.306 57.230 54.840 0.139 0.000 0.745 179 L CB -0.917 41.287 42.059 0.243 0.000 0.894 179 L HN 0.345 nan 8.230 nan 0.000 0.432 180 A N -0.872 121.927 122.820 -0.035 0.000 1.908 180 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 180 A C 2.015 179.616 177.584 0.029 0.000 1.181 180 A CA 1.954 53.855 52.037 -0.227 0.000 0.627 180 A CB -0.868 17.756 19.000 -0.627 0.000 0.818 180 A HN 0.547 nan 8.150 nan 0.000 0.445 181 D N -1.179 119.223 120.400 0.004 0.000 2.097 181 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 181 D C 1.635 177.971 176.300 0.060 0.000 0.989 181 D CA 1.236 55.256 54.000 0.034 0.000 0.827 181 D CB -0.489 40.319 40.800 0.015 0.000 0.966 181 D HN 0.451 nan 8.370 nan 0.000 0.456 182 F N 1.375 121.316 119.950 -0.015 0.000 2.095 182 F HA -0.174 4.352 4.527 -0.000 0.000 0.298 182 F C 2.230 177.995 175.800 -0.059 0.000 1.104 182 F CA 1.300 59.280 58.000 -0.033 0.000 1.232 182 F CB -0.265 38.720 39.000 -0.026 0.000 0.987 182 F HN -0.113 nan 8.300 nan 0.000 0.475 183 I N -0.028 120.570 120.570 0.046 0.000 2.179 183 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 183 I C 2.569 178.653 176.117 -0.056 0.000 1.088 183 I CA 1.387 62.663 61.300 -0.041 0.000 1.357 183 I CB -0.516 37.541 38.000 0.094 0.000 1.051 183 I HN 0.085 nan 8.210 nan 0.000 0.409 184 R N 0.757 121.308 120.500 0.084 0.000 2.096 184 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 184 R C 1.751 178.006 176.300 -0.075 0.000 1.127 184 R CA 1.731 57.851 56.100 0.033 0.000 0.968 184 R CB -0.464 29.910 30.300 0.124 0.000 0.861 184 R HN 0.521 nan 8.270 nan 0.000 0.440 185 N N 0.058 118.674 118.700 -0.141 0.000 2.515 185 N HA -0.021 4.718 4.740 -0.000 0.000 0.185 185 N C -0.313 175.042 175.510 -0.259 0.000 1.109 185 N CA 0.187 53.127 53.050 -0.184 0.000 0.903 185 N CB 0.218 38.588 38.487 -0.196 0.000 0.969 185 N HN 0.123 nan 8.380 nan 0.000 0.450 186 N N 0.359 118.860 118.700 -0.331 0.000 2.573 186 N HA 0.042 4.782 4.740 -0.000 0.000 0.262 186 N C 0.013 175.445 175.510 -0.130 0.000 1.029 186 N CA 0.087 52.962 53.050 -0.292 0.000 0.882 186 N CB 1.644 39.793 38.487 -0.563 0.000 1.204 186 N HN 0.073 nan 8.380 nan 0.000 0.519 187 S N 0.867 116.547 115.700 -0.033 0.000 2.427 187 S HA -0.354 4.116 4.470 -0.000 0.000 0.239 187 S C 1.433 176.048 174.600 0.025 0.000 1.316 187 S CA 2.296 60.492 58.200 -0.008 0.000 1.695 187 S CB -1.346 61.849 63.200 -0.008 0.000 2.284 187 S HN 0.643 nan 8.310 nan 0.000 0.684 188 S N 1.290 117.024 115.700 0.056 0.000 2.641 188 S HA 0.467 4.937 4.470 -0.000 0.000 0.239 188 S C 0.587 175.268 174.600 0.136 0.000 1.081 188 S CA 0.110 58.375 58.200 0.108 0.000 0.904 188 S CB -0.416 62.895 63.200 0.186 0.000 0.803 188 S HN 0.636 nan 8.310 nan 0.000 0.510 189 I N 3.298 123.965 120.570 0.160 0.000 2.671 189 I HA 0.115 4.285 4.170 -0.000 0.000 0.285 189 I C 1.001 177.201 176.117 0.138 0.000 1.148 189 I CA -0.079 61.343 61.300 0.203 0.000 1.386 189 I CB 0.544 38.681 38.000 0.228 0.000 1.406 189 I HN 0.182 nan 8.210 nan 0.000 0.540 190 K N 5.191 125.686 120.400 0.159 0.000 2.360 190 K HA 0.428 4.747 4.320 -0.000 0.000 0.196 190 K C 0.148 176.903 176.600 0.258 0.000 1.049 190 K CA 0.133 56.518 56.287 0.163 0.000 1.049 190 K CB 1.069 33.661 32.500 0.152 0.000 0.881 190 K HN 0.651 nan 8.250 nan 0.000 0.542 191 A N 0.727 123.715 122.820 0.279 0.000 2.549 191 A HA 0.581 4.900 4.320 -0.000 0.000 0.297 191 A C -2.071 175.760 177.584 0.411 0.000 1.061 191 A CA -0.633 51.620 52.037 0.360 0.000 0.690 191 A CB 1.253 20.459 19.000 0.343 0.000 1.287 191 A HN 0.148 nan 8.150 nan 0.000 0.402 192 Y N 2.069 122.545 120.300 0.293 0.000 2.338 192 Y HA 0.699 5.249 4.550 -0.000 0.000 0.333 192 Y C -1.617 174.495 175.900 0.354 0.000 0.968 192 Y CA -1.028 57.268 58.100 0.328 0.000 1.123 192 Y CB 1.420 40.017 38.460 0.229 0.000 1.165 192 Y HN 0.597 nan 8.280 nan 0.000 0.452 193 L N 6.186 127.270 121.223 -0.232 0.000 2.349 193 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 193 L C -0.374 176.290 176.870 -0.343 0.000 0.996 193 L CA -0.813 53.965 54.840 -0.104 0.000 0.825 193 L CB 2.141 44.227 42.059 0.044 0.000 1.243 193 L HN 0.631 nan 8.230 nan 0.000 0.412 194 T N 4.434 118.865 114.554 -0.204 0.000 2.809 194 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 194 T C -0.419 174.364 174.700 0.138 0.000 0.992 194 T CA -0.474 61.553 62.100 -0.120 0.000 0.957 194 T CB 0.496 69.253 68.868 -0.186 0.000 0.942 194 T HN 0.246 nan 8.240 nan 0.000 0.439 195 I N 6.275 126.896 120.570 0.085 0.000 2.331 195 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 195 I C 0.680 176.839 176.117 0.070 0.000 0.998 195 I CA -0.469 60.918 61.300 0.144 0.000 1.267 195 I CB 0.717 38.785 38.000 0.112 0.000 1.386 195 I HN 0.703 nan 8.210 nan 0.000 0.476 196 H N 3.206 122.379 119.070 0.172 0.000 2.960 196 H HA 0.674 5.230 4.556 -0.000 0.000 0.303 196 H C -0.536 174.948 175.328 0.259 0.000 1.412 196 H CA -0.624 55.556 56.048 0.220 0.000 1.227 196 H CB 2.569 32.444 29.762 0.188 0.000 1.912 196 H HN 0.629 nan 8.280 nan 0.000 0.583 197 S N -0.039 115.941 115.700 0.468 0.000 2.570 197 S HA 0.522 4.992 4.470 -0.000 0.000 0.270 197 S C -1.574 173.277 174.600 0.418 0.000 1.149 197 S CA -0.861 57.580 58.200 0.402 0.000 0.837 197 S CB 1.813 65.275 63.200 0.437 0.000 1.124 197 S HN 0.624 nan 8.310 nan 0.000 0.465 198 Y N -1.028 119.330 120.300 0.097 0.000 2.686 198 Y HA 0.935 5.485 4.550 -0.000 0.000 0.330 198 Y C 0.781 176.634 175.900 -0.079 0.000 1.082 198 Y CA -0.753 57.330 58.100 -0.028 0.000 1.158 198 Y CB 1.269 39.633 38.460 -0.160 0.000 1.333 198 Y HN 0.784 nan 8.280 nan 0.000 0.519 199 S N -1.722 113.972 115.700 -0.009 0.000 4.452 199 S HA -0.131 4.339 4.470 -0.000 0.000 0.076 199 S C -0.523 173.940 174.600 -0.229 0.000 0.859 199 S CA 0.099 58.223 58.200 -0.127 0.000 0.979 199 S CB -0.907 62.163 63.200 -0.216 0.000 0.500 199 S HN 0.798 nan 8.310 nan 0.000 0.778 200 Q N 0.206 119.766 119.800 -0.399 0.000 2.451 200 Q HA -0.129 4.211 4.340 -0.000 0.000 0.334 200 Q C -0.750 174.668 176.000 -0.970 0.000 1.462 200 Q CA 1.112 56.264 55.803 -1.086 0.000 0.876 200 Q CB -1.174 27.129 28.738 -0.725 0.000 1.125 200 Q HN 0.637 nan 8.270 nan 0.000 0.358 201 M N 0.808 120.054 119.600 -0.590 0.000 2.531 201 M HA 0.619 5.099 4.480 -0.000 0.000 0.286 201 M C -0.721 175.578 176.300 -0.002 0.000 1.232 201 M CA -0.735 54.469 55.300 -0.161 0.000 0.877 201 M CB 2.238 34.753 32.600 -0.141 0.000 1.726 201 M HN 0.157 nan 8.290 nan 0.000 0.463 202 I N 3.358 123.928 120.570 0.000 0.000 2.411 202 I HA 0.460 4.630 4.170 -0.000 0.000 0.284 202 I C -1.272 174.831 176.117 -0.023 0.000 1.012 202 I CA -0.520 60.635 61.300 -0.242 0.000 1.119 202 I CB 1.269 39.000 38.000 -0.448 0.000 1.261 202 I HN 0.489 nan 8.210 nan 0.000 0.448 203 L N 7.134 128.348 121.223 -0.015 0.000 2.334 203 L HA 0.576 4.916 4.340 -0.000 0.000 0.273 203 L C -0.791 176.160 176.870 0.136 0.000 1.013 203 L CA -0.889 53.934 54.840 -0.028 0.000 0.816 203 L CB 1.444 43.432 42.059 -0.117 0.000 1.278 203 L HN 0.456 nan 8.230 nan 0.000 0.431 204 Y N 0.531 120.834 120.300 0.005 0.000 2.633 204 Y HA 0.787 5.337 4.550 -0.000 0.000 0.339 204 Y C -2.848 172.883 175.900 -0.282 0.000 1.045 204 Y CA -3.619 54.374 58.100 -0.177 0.000 1.098 204 Y CB 0.117 38.432 38.460 -0.241 0.000 1.296 204 Y HN 0.289 nan 8.280 nan 0.000 0.494 205 P HA 0.062 nan 4.420 nan 0.000 0.269 205 P C -1.463 175.568 177.300 -0.449 0.000 1.217 205 P CA 0.497 63.254 63.100 -0.571 0.000 0.783 205 P CB 0.253 31.203 31.700 -1.249 0.000 0.898 206 Y N -0.450 119.695 120.300 -0.259 0.000 2.487 206 Y HA 0.309 4.859 4.550 -0.000 0.000 0.337 206 Y C 1.616 177.354 175.900 -0.270 0.000 1.076 206 Y CA 0.197 58.116 58.100 -0.302 0.000 1.115 206 Y CB 1.693 39.860 38.460 -0.490 0.000 1.235 206 Y HN 0.245 nan 8.280 nan 0.000 0.468 207 S N 0.150 115.839 115.700 -0.019 0.000 2.499 207 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 207 S C 1.329 175.900 174.600 -0.049 0.000 1.050 207 S CA 0.111 58.269 58.200 -0.070 0.000 0.928 207 S CB -0.120 63.048 63.200 -0.053 0.000 0.803 207 S HN 0.781 nan 8.310 nan 0.000 0.506 208 Y N 1.855 122.150 120.300 -0.009 0.000 2.583 208 Y HA 0.507 5.057 4.550 -0.000 0.000 0.293 208 Y C 0.135 175.949 175.900 -0.143 0.000 1.157 208 Y CA -0.144 57.922 58.100 -0.058 0.000 1.315 208 Y CB -0.226 38.239 38.460 0.007 0.000 1.021 208 Y HN 0.076 nan 8.280 nan 0.000 0.536 209 D N -2.284 117.853 120.400 -0.439 0.000 2.663 209 D HA 0.181 4.821 4.640 -0.000 0.000 0.233 209 D C -0.577 175.502 176.300 -0.369 0.000 1.240 209 D CA -0.731 53.008 54.000 -0.435 0.000 0.774 209 D CB 0.390 40.882 40.800 -0.513 0.000 1.443 209 D HN -0.023 nan 8.370 nan 0.000 0.441 210 Y N 0.726 120.956 120.300 -0.116 0.000 2.583 210 Y HA 0.032 4.582 4.550 -0.000 0.000 0.293 210 Y C 1.128 176.986 175.900 -0.069 0.000 1.157 210 Y CA 0.077 58.132 58.100 -0.076 0.000 1.315 210 Y CB 0.102 38.532 38.460 -0.049 0.000 1.021 210 Y HN 0.190 nan 8.280 nan 0.000 0.536 211 K N 1.100 121.504 120.400 0.007 0.000 2.319 211 K HA 0.231 4.551 4.320 -0.000 0.000 0.265 211 K C -0.739 175.920 176.600 0.099 0.000 1.000 211 K CA -0.134 56.154 56.287 0.002 0.000 0.943 211 K CB 0.742 33.173 32.500 -0.114 0.000 0.950 211 K HN 0.117 nan 8.250 nan 0.000 0.485 212 L N 2.423 123.721 121.223 0.126 0.000 2.334 212 L HA 0.443 4.782 4.340 -0.000 0.000 0.275 212 L C -1.923 175.059 176.870 0.186 0.000 1.036 212 L CA -2.685 52.247 54.840 0.153 0.000 0.807 212 L CB 1.587 43.705 42.059 0.098 0.000 1.231 212 L HN 0.707 nan 8.230 nan 0.000 0.438 213 P HA 0.065 nan 4.420 nan 0.000 0.272 213 P C -0.018 177.329 177.300 0.077 0.000 1.223 213 P CA -0.258 62.831 63.100 -0.018 0.000 0.784 213 P CB 1.266 32.570 31.700 -0.660 0.000 0.923 214 E N 1.704 122.004 120.200 0.165 0.000 2.070 214 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 214 E C 1.196 177.833 176.600 0.062 0.000 1.004 214 E CA 1.958 58.423 56.400 0.108 0.000 0.805 214 E CB -0.639 29.125 29.700 0.106 0.000 0.744 214 E HN 0.669 nan 8.360 nan 0.000 0.451 215 N N -0.164 118.569 118.700 0.056 0.000 2.389 215 N HA -0.012 4.727 4.740 -0.000 0.000 0.237 215 N C 0.540 176.010 175.510 -0.068 0.000 1.148 215 N CA 0.372 53.425 53.050 0.003 0.000 0.854 215 N CB -0.129 38.357 38.487 -0.000 0.000 1.115 215 N HN 0.142 nan 8.380 nan 0.000 0.492 216 N N 1.057 119.720 118.700 -0.061 0.000 2.137 216 N HA -0.273 4.467 4.740 -0.000 0.000 0.190 216 N C 1.755 177.195 175.510 -0.117 0.000 1.017 216 N CA 1.516 54.507 53.050 -0.098 0.000 0.859 216 N CB -0.234 38.275 38.487 0.037 0.000 1.002 216 N HN 0.344 nan 8.380 nan 0.000 0.428 217 A N 0.413 123.207 122.820 -0.044 0.000 1.933 217 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 217 A C 2.223 179.770 177.584 -0.063 0.000 1.175 217 A CA 1.570 53.591 52.037 -0.027 0.000 0.628 217 A CB -0.849 18.154 19.000 0.006 0.000 0.814 217 A HN 0.573 nan 8.150 nan 0.000 0.444 218 E N -0.068 120.094 120.200 -0.065 0.000 2.047 218 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 218 E C 1.954 178.464 176.600 -0.149 0.000 0.987 218 E CA 1.123 57.483 56.400 -0.066 0.000 0.799 218 E CB -0.209 29.505 29.700 0.023 0.000 0.752 218 E HN 0.624 nan 8.360 nan 0.000 0.449 219 L N 1.202 122.283 121.223 -0.237 0.000 2.046 219 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 219 L C 2.740 179.323 176.870 -0.479 0.000 1.077 219 L CA 1.085 55.694 54.840 -0.386 0.000 0.747 219 L CB -0.707 40.858 42.059 -0.823 0.000 0.896 219 L HN 0.313 nan 8.230 nan 0.000 0.432 220 N N 0.430 118.846 118.700 -0.472 0.000 2.084 220 N HA -0.196 4.543 4.740 -0.000 0.000 0.190 220 N C 1.522 176.997 175.510 -0.058 0.000 1.030 220 N CA 1.308 54.306 53.050 -0.086 0.000 0.849 220 N CB -0.010 38.548 38.487 0.119 0.000 1.012 220 N HN 0.387 nan 8.380 nan 0.000 0.423 221 N N 1.075 119.713 118.700 -0.102 0.000 2.309 221 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 221 N C 1.748 177.129 175.510 -0.214 0.000 1.018 221 N CA 0.349 53.325 53.050 -0.124 0.000 0.876 221 N CB -0.144 38.298 38.487 -0.074 0.000 0.972 221 N HN 0.259 nan 8.380 nan 0.000 0.434 222 L N 1.426 122.502 121.223 -0.244 0.000 2.072 222 L HA 0.052 4.392 4.340 -0.000 0.000 0.205 222 L C 2.206 178.876 176.870 -0.335 0.000 1.079 222 L CA 1.333 56.007 54.840 -0.277 0.000 0.752 222 L CB -0.903 40.988 42.059 -0.280 0.000 0.906 222 L HN 0.039 nan 8.230 nan 0.000 0.436 223 A N -0.429 122.189 122.820 -0.337 0.000 1.933 223 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 223 A C 2.448 179.530 177.584 -0.838 0.000 1.175 223 A CA 1.956 53.697 52.037 -0.493 0.000 0.628 223 A CB -0.644 18.267 19.000 -0.147 0.000 0.814 223 A HN 0.523 nan 8.150 nan 0.000 0.444 224 K N -0.236 119.586 120.400 -0.964 0.000 2.026 224 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 224 K C 2.111 178.378 176.600 -0.555 0.000 1.048 224 K CA 1.370 57.088 56.287 -0.948 0.000 0.929 224 K CB -0.346 31.883 32.500 -0.451 0.000 0.713 224 K HN 0.349 nan 8.250 nan 0.000 0.439 225 A N 0.899 123.412 122.820 -0.512 0.000 1.930 225 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 225 A C 2.307 179.391 177.584 -0.832 0.000 1.175 225 A CA 1.625 53.282 52.037 -0.635 0.000 0.627 225 A CB -0.680 17.905 19.000 -0.692 0.000 0.815 225 A HN 0.493 nan 8.150 nan 0.000 0.443 226 A N 0.058 122.446 122.820 -0.719 0.000 1.898 226 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 226 A C 2.304 179.661 177.584 -0.379 0.000 1.181 226 A CA 2.062 53.798 52.037 -0.502 0.000 0.620 226 A CB -1.202 17.606 19.000 -0.320 0.000 0.819 226 A HN 1.145 nan 8.150 nan 0.000 0.442 227 V N -1.517 118.168 119.914 -0.381 0.000 2.515 227 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 227 V C 2.151 178.126 176.094 -0.197 0.000 1.058 227 V CA 2.419 64.562 62.300 -0.261 0.000 1.064 227 V CB -0.845 30.916 31.823 -0.104 0.000 0.675 227 V HN 0.564 nan 8.190 nan 0.000 0.461 228 K N 0.568 120.829 120.400 -0.232 0.000 2.025 228 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 228 K C 2.272 178.775 176.600 -0.162 0.000 1.049 228 K CA 1.878 58.064 56.287 -0.168 0.000 0.933 228 K CB -0.186 32.201 32.500 -0.188 0.000 0.714 228 K HN 0.531 nan 8.250 nan 0.000 0.438 229 E N 1.182 121.246 120.200 -0.226 0.000 2.085 229 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 229 E C 1.941 178.475 176.600 -0.111 0.000 0.994 229 E CA 1.218 57.526 56.400 -0.153 0.000 0.801 229 E CB -0.287 29.313 29.700 -0.166 0.000 0.743 229 E HN 0.392 nan 8.360 nan 0.000 0.453 230 L N -0.395 120.738 121.223 -0.151 0.000 2.083 230 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 230 L C 2.188 179.005 176.870 -0.089 0.000 1.083 230 L CA 1.620 56.370 54.840 -0.148 0.000 0.752 230 L CB -0.367 41.503 42.059 -0.315 0.000 0.899 230 L HN 0.264 nan 8.230 nan 0.000 0.433 231 A N -0.686 122.090 122.820 -0.074 0.000 2.067 231 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 231 A C 2.291 179.856 177.584 -0.031 0.000 1.158 231 A CA 1.724 53.750 52.037 -0.019 0.000 0.661 231 A CB -1.062 17.936 19.000 -0.004 0.000 0.801 231 A HN 0.642 nan 8.150 nan 0.000 0.452 232 T N -1.917 112.603 114.554 -0.058 0.000 2.849 232 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 232 T C 1.773 176.403 174.700 -0.118 0.000 1.066 232 T CA 1.397 63.456 62.100 -0.069 0.000 1.130 232 T CB -0.408 68.423 68.868 -0.062 0.000 0.864 232 T HN 0.320 nan 8.240 nan 0.000 0.481 233 L N -1.391 119.730 121.223 -0.170 0.000 2.034 233 L HA 0.112 4.452 4.340 -0.000 0.000 0.203 233 L C 1.738 178.243 176.870 -0.608 0.000 1.074 233 L CA 1.402 55.994 54.840 -0.413 0.000 0.748 233 L CB 0.004 41.796 42.059 -0.445 0.000 0.905 233 L HN 0.274 nan 8.230 nan 0.000 0.439 234 Y N -1.639 118.668 120.300 0.012 0.000 2.563 234 Y HA 0.344 4.893 4.550 -0.000 0.000 0.250 234 Y C 1.236 177.150 175.900 0.024 0.000 1.126 234 Y CA 0.188 58.299 58.100 0.019 0.000 1.231 234 Y CB 0.796 39.269 38.460 0.021 0.000 1.288 234 Y HN 0.212 nan 8.280 nan 0.000 0.537 235 G N 0.616 109.484 108.800 0.113 0.000 2.143 235 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.249 235 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.249 235 G C 0.127 175.095 174.900 0.113 0.000 0.981 235 G CA 0.320 45.474 45.100 0.089 0.000 0.665 235 G HN 0.224 nan 8.290 nan 0.000 0.528 236 T N 0.970 115.616 114.554 0.152 0.000 2.853 236 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 236 T C 0.449 175.270 174.700 0.203 0.000 0.978 236 T CA 0.429 62.639 62.100 0.184 0.000 1.152 236 T CB 1.096 70.107 68.868 0.239 0.000 0.914 236 T HN 0.238 nan 8.240 nan 0.000 0.539 237 K N 3.002 123.517 120.400 0.191 0.000 2.253 237 K HA 0.421 4.741 4.320 -0.000 0.000 0.277 237 K C -1.054 175.700 176.600 0.256 0.000 1.053 237 K CA -0.292 56.107 56.287 0.187 0.000 0.892 237 K CB 0.404 32.964 32.500 0.101 0.000 1.102 237 K HN 0.446 nan 8.250 nan 0.000 0.469 238 Y N 0.471 120.795 120.300 0.040 0.000 2.446 238 Y HA 0.372 4.922 4.550 -0.000 0.000 0.338 238 Y C 0.831 176.775 175.900 0.074 0.000 1.055 238 Y CA -0.853 57.271 58.100 0.041 0.000 1.101 238 Y CB 1.677 40.151 38.460 0.024 0.000 1.221 238 Y HN 0.627 nan 8.280 nan 0.000 0.460 239 T N -0.108 114.526 114.554 0.132 0.000 2.937 239 T HA 0.797 5.146 4.350 -0.000 0.000 0.283 239 T C -1.252 173.538 174.700 0.150 0.000 1.012 239 T CA -0.603 61.535 62.100 0.064 0.000 0.997 239 T CB 1.790 70.611 68.868 -0.079 0.000 1.136 239 T HN 0.564 nan 8.240 nan 0.000 0.551 240 Y N -2.734 117.553 120.300 -0.021 0.000 2.656 240 Y HA 0.788 5.338 4.550 -0.000 0.000 0.334 240 Y C -0.299 175.573 175.900 -0.047 0.000 1.179 240 Y CA -0.777 57.308 58.100 -0.024 0.000 1.050 240 Y CB 0.982 39.458 38.460 0.027 0.000 1.308 240 Y HN 1.276 nan 8.280 nan 0.000 0.456 241 G N 0.039 108.819 108.800 -0.033 0.000 2.356 241 G HA2 0.378 4.338 3.960 -0.000 0.000 0.288 241 G HA3 0.378 4.338 3.960 -0.000 0.000 0.288 241 G C -3.599 170.727 174.900 -0.956 0.000 1.302 241 G CA -1.176 43.712 45.100 -0.354 0.000 0.887 241 G HN 0.504 nan 8.290 nan 0.000 0.521 242 P HA 0.244 nan 4.420 nan 0.000 0.268 242 P C 1.243 178.301 177.300 -0.404 0.000 1.205 242 P CA 0.711 63.378 63.100 -0.721 0.000 0.771 242 P CB 0.957 32.473 31.700 -0.307 0.000 0.858 243 G N 2.963 111.562 108.800 -0.335 0.000 2.476 243 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 243 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 243 G C 1.529 176.317 174.900 -0.187 0.000 1.164 243 G CA 0.998 45.954 45.100 -0.240 0.000 0.768 243 G HN 0.549 nan 8.290 nan 0.000 0.560 244 A N 0.532 123.268 122.820 -0.140 0.000 1.908 244 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 244 A C 2.632 180.272 177.584 0.093 0.000 1.181 244 A CA 3.026 55.009 52.037 -0.090 0.000 0.627 244 A CB -1.001 17.872 19.000 -0.210 0.000 0.818 244 A HN 0.601 nan 8.150 nan 0.000 0.445 245 T N -4.526 110.083 114.554 0.092 0.000 3.054 245 T HA 0.012 4.362 4.350 -0.000 0.000 0.259 245 T C 1.617 176.303 174.700 -0.024 0.000 1.092 245 T CA 1.475 63.622 62.100 0.078 0.000 1.121 245 T CB -0.346 68.536 68.868 0.023 0.000 0.912 245 T HN 0.296 nan 8.240 nan 0.000 0.489 246 T N 1.371 115.868 114.554 -0.094 0.000 2.978 246 T HA 0.354 4.704 4.350 -0.000 0.000 0.262 246 T C 1.480 176.118 174.700 -0.103 0.000 1.063 246 T CA 0.568 62.593 62.100 -0.125 0.000 1.140 246 T CB -0.022 68.734 68.868 -0.185 0.000 0.886 246 T HN 0.375 nan 8.240 nan 0.000 0.470 247 I N -1.492 119.008 120.570 -0.117 0.000 4.701 247 I HA 0.353 4.523 4.170 -0.000 0.000 0.247 247 I C -0.594 175.532 176.117 0.016 0.000 0.922 247 I CA -0.668 60.556 61.300 -0.126 0.000 2.200 247 I CB 0.877 38.675 38.000 -0.337 0.000 1.517 247 I HN 0.217 nan 8.210 nan 0.000 0.478 248 Y N -1.431 118.844 120.300 -0.041 0.000 2.687 248 Y HA 0.493 5.043 4.550 -0.000 0.000 0.338 248 Y C -3.203 172.659 175.900 -0.063 0.000 1.189 248 Y CA -2.419 55.669 58.100 -0.022 0.000 1.097 248 Y CB -0.313 38.137 38.460 -0.018 0.000 1.342 248 Y HN -0.084 nan 8.280 nan 0.000 0.461 249 P HA 0.394 nan 4.420 nan 0.000 0.265 249 P C -0.964 176.377 177.300 0.068 0.000 1.193 249 P CA 0.666 63.728 63.100 -0.062 0.000 0.765 249 P CB 0.706 32.309 31.700 -0.162 0.000 0.823 250 A N 2.616 125.425 122.820 -0.018 0.000 2.550 250 A HA 0.635 4.954 4.320 -0.000 0.000 0.282 250 A C -0.357 177.263 177.584 0.059 0.000 1.071 250 A CA -0.450 51.602 52.037 0.025 0.000 0.838 250 A CB 0.727 19.679 19.000 -0.080 0.000 1.361 250 A HN 0.514 nan 8.150 nan 0.000 0.408 251 A N 0.964 123.825 122.820 0.068 0.000 2.287 251 A HA 0.720 5.040 4.320 -0.000 0.000 0.273 251 A C 1.468 179.118 177.584 0.111 0.000 1.091 251 A CA 0.460 52.558 52.037 0.103 0.000 0.817 251 A CB -0.017 18.986 19.000 0.005 0.000 1.069 251 A HN 2.768 nan 8.150 nan 0.000 0.492 252 G N -0.705 108.197 108.800 0.170 0.000 2.143 252 G HA2 0.059 4.019 3.960 -0.000 0.000 0.248 252 G HA3 0.059 4.019 3.960 -0.000 0.000 0.248 252 G C 0.713 175.832 174.900 0.365 0.000 0.991 252 G CA 0.631 45.914 45.100 0.305 0.000 0.689 252 G HN 1.819 nan 8.290 nan 0.000 0.522 253 G N -0.257 108.706 108.800 0.271 0.000 2.444 253 G HA2 0.597 4.557 3.960 -0.000 0.000 0.268 253 G HA3 0.597 4.557 3.960 -0.000 0.000 0.268 253 G C 1.193 176.139 174.900 0.077 0.000 1.203 253 G CA 0.839 46.045 45.100 0.177 0.000 0.835 253 G HN 1.230 nan 8.290 nan 0.000 0.543 254 S N 0.663 116.215 115.700 -0.246 0.000 2.402 254 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 254 S C 1.766 176.292 174.600 -0.124 0.000 1.021 254 S CA 1.667 59.509 58.200 -0.596 0.000 0.974 254 S CB -0.220 62.455 63.200 -0.876 0.000 0.800 254 S HN 0.691 nan 8.310 nan 0.000 0.484 255 D N 2.023 122.477 120.400 0.089 0.000 2.117 255 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 255 D C 1.214 177.596 176.300 0.137 0.000 0.987 255 D CA 1.478 55.607 54.000 0.215 0.000 0.829 255 D CB -0.876 40.033 40.800 0.182 0.000 0.961 255 D HN 0.295 nan 8.370 nan 0.000 0.460 256 D N -0.386 120.117 120.400 0.172 0.000 2.117 256 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 256 D C 1.695 178.202 176.300 0.345 0.000 0.982 256 D CA 0.640 54.814 54.000 0.291 0.000 0.828 256 D CB -0.697 40.418 40.800 0.525 0.000 0.967 256 D HN 0.392 nan 8.370 nan 0.000 0.464 257 W N 2.084 123.455 121.300 0.118 0.000 2.355 257 W HA -0.140 4.519 4.660 -0.000 0.000 0.309 257 W C 2.341 178.857 176.519 -0.005 0.000 1.206 257 W CA 2.399 59.793 57.345 0.081 0.000 1.284 257 W CB -0.391 29.121 29.460 0.087 0.000 1.145 257 W HN -0.046 nan 8.180 nan 0.000 0.502 258 A N -0.581 122.117 122.820 -0.204 0.000 1.902 258 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 258 A C 1.910 179.294 177.584 -0.333 0.000 1.181 258 A CA 1.769 53.507 52.037 -0.498 0.000 0.623 258 A CB -1.692 17.000 19.000 -0.512 0.000 0.818 258 A HN 0.578 nan 8.150 nan 0.000 0.443 259 Y N 1.100 121.265 120.300 -0.226 0.000 2.165 259 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 259 Y C 1.630 177.421 175.900 -0.182 0.000 1.155 259 Y CA 2.161 60.142 58.100 -0.198 0.000 1.164 259 Y CB -0.151 38.179 38.460 -0.217 0.000 0.978 259 Y HN 0.342 nan 8.280 nan 0.000 0.513 260 D N -0.442 119.918 120.400 -0.066 0.000 2.350 260 D HA -0.124 4.516 4.640 -0.000 0.000 0.216 260 D C 1.589 177.705 176.300 -0.306 0.000 0.968 260 D CA 0.743 54.686 54.000 -0.096 0.000 0.894 260 D CB -0.100 40.758 40.800 0.098 0.000 0.909 260 D HN 0.481 nan 8.370 nan 0.000 0.520 261 Q N -0.658 118.844 119.800 -0.497 0.000 2.444 261 Q HA 0.144 4.483 4.340 -0.000 0.000 0.206 261 Q C 1.279 177.060 176.000 -0.366 0.000 0.948 261 Q CA 0.563 56.062 55.803 -0.506 0.000 0.946 261 Q CB 0.905 29.184 28.738 -0.764 0.000 1.027 261 Q HN 0.358 nan 8.270 nan 0.000 0.513 262 G N 1.009 109.572 108.800 -0.395 0.000 2.179 262 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 262 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 262 G C 0.206 174.892 174.900 -0.357 0.000 0.990 262 G CA -0.322 44.561 45.100 -0.362 0.000 0.646 262 G HN 0.325 nan 8.290 nan 0.000 0.517 263 I N 1.752 122.116 120.570 -0.344 0.000 2.311 263 I HA 0.165 4.334 4.170 -0.000 0.000 0.297 263 I C 1.701 177.645 176.117 -0.288 0.000 1.131 263 I CA -0.175 60.998 61.300 -0.211 0.000 1.289 263 I CB 0.756 38.704 38.000 -0.087 0.000 1.446 263 I HN 0.063 nan 8.210 nan 0.000 0.524 264 K N 4.201 124.364 120.400 -0.396 0.000 2.152 264 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 264 K C -0.351 175.938 176.600 -0.520 0.000 1.048 264 K CA 1.395 57.345 56.287 -0.562 0.000 0.933 264 K CB -0.055 31.961 32.500 -0.808 0.000 0.721 264 K HN 0.410 nan 8.250 nan 0.000 0.447 265 Y N 0.039 120.378 120.300 0.064 0.000 2.593 265 Y HA 0.301 4.851 4.550 -0.000 0.000 0.331 265 Y C -0.337 175.567 175.900 0.007 0.000 0.986 265 Y CA -0.850 57.264 58.100 0.024 0.000 1.262 265 Y CB 1.509 40.093 38.460 0.207 0.000 1.098 265 Y HN -0.254 nan 8.280 nan 0.000 0.506 266 S N 4.458 120.063 115.700 -0.158 0.000 2.647 266 S HA 0.811 5.281 4.470 -0.000 0.000 0.300 266 S C -1.398 173.025 174.600 -0.294 0.000 1.129 266 S CA -0.408 57.797 58.200 0.009 0.000 1.029 266 S CB 0.170 63.464 63.200 0.156 0.000 1.007 266 S HN 0.351 nan 8.310 nan 0.000 0.484 267 F N 1.499 121.601 119.950 0.253 0.000 2.588 267 F HA 0.489 5.016 4.527 -0.000 0.000 0.310 267 F C 0.347 176.254 175.800 0.178 0.000 1.082 267 F CA -0.627 57.487 58.000 0.190 0.000 0.929 267 F CB 2.467 41.599 39.000 0.221 0.000 1.254 267 F HN 0.281 nan 8.300 nan 0.000 0.455 268 T N 2.875 117.605 114.554 0.293 0.000 2.779 268 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 268 T C -1.051 173.760 174.700 0.185 0.000 0.987 268 T CA -0.345 61.880 62.100 0.209 0.000 0.966 268 T CB 0.269 69.151 68.868 0.023 0.000 0.933 268 T HN 0.158 nan 8.240 nan 0.000 0.442 269 F N 2.515 122.539 119.950 0.124 0.000 2.420 269 F HA 0.395 4.922 4.527 -0.000 0.000 0.342 269 F C 0.899 176.784 175.800 0.142 0.000 1.113 269 F CA -0.904 57.173 58.000 0.128 0.000 1.059 269 F CB 1.241 40.278 39.000 0.062 0.000 1.128 269 F HN 0.318 nan 8.300 nan 0.000 0.475 270 E N 5.265 125.602 120.200 0.228 0.000 2.102 270 E HA 0.324 4.674 4.350 -0.000 0.000 0.263 270 E C -0.185 176.488 176.600 0.123 0.000 0.894 270 E CA -0.251 56.235 56.400 0.142 0.000 0.746 270 E CB 1.426 31.112 29.700 -0.023 0.000 1.129 270 E HN 0.536 nan 8.360 nan 0.000 0.416 271 L N 1.467 122.825 121.223 0.226 0.000 2.540 271 L HA 0.374 4.714 4.340 -0.000 0.000 0.215 271 L C 1.277 178.236 176.870 0.148 0.000 1.204 271 L CA -0.753 54.233 54.840 0.244 0.000 0.841 271 L CB 0.161 42.368 42.059 0.247 0.000 1.420 271 L HN 0.245 nan 8.230 nan 0.000 0.519 272 R N 0.430 121.033 120.500 0.171 0.000 2.756 272 R HA -0.003 4.337 4.340 -0.000 0.000 0.264 272 R C -0.660 175.721 176.300 0.135 0.000 1.026 272 R CA -0.148 56.024 56.100 0.121 0.000 1.121 272 R CB 0.135 30.506 30.300 0.119 0.000 0.999 272 R HN 0.632 nan 8.270 nan 0.000 0.449 273 D N 0.630 121.055 120.400 0.043 0.000 2.489 273 D HA 0.121 4.760 4.640 -0.000 0.000 0.232 273 D C 0.086 176.418 176.300 0.052 0.000 1.230 273 D CA -0.338 53.670 54.000 0.013 0.000 1.101 273 D CB 0.296 41.084 40.800 -0.021 0.000 1.198 273 D HN 0.264 nan 8.370 nan 0.000 0.611 274 K N -1.400 118.997 120.400 -0.005 0.000 2.387 274 K HA 0.435 4.754 4.320 -0.000 0.000 0.203 274 K C 0.361 176.984 176.600 0.038 0.000 1.030 274 K CA 0.270 56.590 56.287 0.057 0.000 1.099 274 K CB 1.408 33.906 32.500 -0.004 0.000 0.863 274 K HN 0.633 nan 8.250 nan 0.000 0.529 275 G N 1.459 110.129 108.800 -0.216 0.000 2.485 275 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.181 275 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.181 275 G C 0.841 175.524 174.900 -0.361 0.000 0.999 275 G CA -0.003 44.901 45.100 -0.327 0.000 0.721 275 G HN 0.204 nan 8.290 nan 0.000 0.486 276 R N -0.416 119.879 120.500 -0.341 0.000 2.080 276 R HA -0.006 4.334 4.340 -0.000 0.000 0.236 276 R C 1.934 177.852 176.300 -0.635 0.000 1.137 276 R CA 2.224 58.042 56.100 -0.470 0.000 0.943 276 R CB -0.216 29.769 30.300 -0.524 0.000 0.846 276 R HN 0.517 nan 8.270 nan 0.000 0.431 277 Y N -1.072 119.075 120.300 -0.254 0.000 2.498 277 Y HA 0.256 4.806 4.550 -0.000 0.000 0.259 277 Y C 1.574 177.236 175.900 -0.397 0.000 1.086 277 Y CA 0.071 58.026 58.100 -0.241 0.000 1.287 277 Y CB 0.760 39.126 38.460 -0.156 0.000 1.146 277 Y HN 0.446 nan 8.280 nan 0.000 0.523 278 G N 1.353 109.769 108.800 -0.640 0.000 2.629 278 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.313 278 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.313 278 G C 0.682 175.112 174.900 -0.783 0.000 1.217 278 G CA 0.941 45.164 45.100 -1.461 0.000 0.994 278 G HN 0.227 nan 8.290 nan 0.000 0.549 279 F N 0.768 120.636 119.950 -0.136 0.000 2.325 279 F HA 0.265 4.792 4.527 -0.000 0.000 0.299 279 F C 2.051 177.777 175.800 -0.122 0.000 1.090 279 F CA 0.722 58.729 58.000 0.013 0.000 1.392 279 F CB 0.026 39.050 39.000 0.040 0.000 1.053 279 F HN 0.138 nan 8.300 nan 0.000 0.521 280 I N 2.093 122.663 120.570 -0.000 0.000 2.320 280 I HA 0.110 4.279 4.170 -0.000 0.000 0.283 280 I C -0.093 176.007 176.117 -0.028 0.000 1.086 280 I CA -0.606 60.636 61.300 -0.098 0.000 1.539 280 I CB -1.302 36.638 38.000 -0.100 0.000 1.504 280 I HN -0.072 nan 8.210 nan 0.000 0.661 281 L N 6.802 128.044 121.223 0.032 0.000 2.455 281 L HA 0.296 4.636 4.340 -0.000 0.000 0.272 281 L C -1.775 175.131 176.870 0.059 0.000 1.174 281 L CA -0.880 53.996 54.840 0.061 0.000 0.869 281 L CB 0.069 42.230 42.059 0.171 0.000 1.130 281 L HN 0.164 nan 8.230 nan 0.000 0.474 282 P HA -0.011 nan 4.420 nan 0.000 0.266 282 P C -0.015 177.275 177.300 -0.016 0.000 1.195 282 P CA 0.026 63.028 63.100 -0.164 0.000 0.768 282 P CB 0.548 32.005 31.700 -0.406 0.000 0.838 283 E N 1.295 121.494 120.200 -0.001 0.000 2.209 283 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 283 E C 1.818 178.335 176.600 -0.138 0.000 0.993 283 E CA 1.708 58.012 56.400 -0.161 0.000 0.819 283 E CB -0.196 29.417 29.700 -0.146 0.000 0.745 283 E HN 0.567 nan 8.360 nan 0.000 0.477 284 S N 0.478 116.117 115.700 -0.101 0.000 2.469 284 S HA -0.159 4.310 4.470 -0.000 0.000 0.238 284 S C 1.680 176.218 174.600 -0.103 0.000 0.998 284 S CA 0.780 58.926 58.200 -0.090 0.000 0.957 284 S CB -0.019 63.133 63.200 -0.081 0.000 0.764 284 S HN 0.253 nan 8.310 nan 0.000 0.514 285 Q N -0.095 119.642 119.800 -0.104 0.000 2.319 285 Q HA 0.362 4.702 4.340 -0.000 0.000 0.202 285 Q C 1.545 177.482 176.000 -0.106 0.000 0.896 285 Q CA -0.100 55.640 55.803 -0.106 0.000 0.942 285 Q CB -0.085 28.614 28.738 -0.066 0.000 1.083 285 Q HN 0.600 nan 8.270 nan 0.000 0.510 286 I N 0.856 121.359 120.570 -0.111 0.000 2.127 286 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 286 I C 2.632 178.601 176.117 -0.248 0.000 1.075 286 I CA 1.574 62.801 61.300 -0.122 0.000 1.334 286 I CB -0.263 37.639 38.000 -0.164 0.000 1.040 286 I HN 0.317 nan 8.210 nan 0.000 0.405 287 Q N 1.080 120.726 119.800 -0.256 0.000 2.030 287 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 287 Q C 2.321 178.069 176.000 -0.420 0.000 0.986 287 Q CA 2.350 57.892 55.803 -0.435 0.000 0.843 287 Q CB -0.181 28.512 28.738 -0.075 0.000 0.904 287 Q HN 0.537 nan 8.270 nan 0.000 0.420 288 A N -0.006 122.643 122.820 -0.284 0.000 1.902 288 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 288 A C 2.260 179.739 177.584 -0.176 0.000 1.181 288 A CA 2.027 53.857 52.037 -0.344 0.000 0.623 288 A CB -1.114 17.400 19.000 -0.810 0.000 0.818 288 A HN 0.544 nan 8.150 nan 0.000 0.443 289 T N -0.754 113.697 114.554 -0.173 0.000 2.708 289 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 289 T C 1.917 176.571 174.700 -0.078 0.000 1.037 289 T CA 1.672 63.739 62.100 -0.056 0.000 1.146 289 T CB -0.686 68.186 68.868 0.007 0.000 0.865 289 T HN 0.575 nan 8.240 nan 0.000 0.435 290 C N 1.332 120.481 119.300 -0.253 0.000 2.440 290 C HA -0.011 4.449 4.460 -0.000 0.000 0.278 290 C C 2.765 177.588 174.990 -0.278 0.000 1.295 290 C CA 0.341 59.175 59.018 -0.306 0.000 1.738 290 C CB -1.004 26.124 27.740 -1.019 0.000 1.987 290 C HN 0.631 nan 8.230 nan 0.000 0.492 291 E N 0.984 120.994 120.200 -0.317 0.000 2.077 291 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 291 E C 2.239 178.909 176.600 0.116 0.000 0.989 291 E CA 1.507 57.926 56.400 0.033 0.000 0.800 291 E CB -0.264 29.528 29.700 0.153 0.000 0.746 291 E HN 0.798 nan 8.360 nan 0.000 0.452 292 E N 0.511 120.783 120.200 0.119 0.000 2.107 292 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 292 E C 1.821 178.423 176.600 0.004 0.000 0.982 292 E CA 1.387 57.835 56.400 0.080 0.000 0.809 292 E CB -0.297 29.486 29.700 0.139 0.000 0.756 292 E HN 0.009 nan 8.360 nan 0.000 0.459 293 T N 1.246 115.783 114.554 -0.029 0.000 2.788 293 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 293 T C 1.823 176.508 174.700 -0.025 0.000 1.044 293 T CA 1.368 63.368 62.100 -0.165 0.000 1.139 293 T CB -0.102 68.478 68.868 -0.481 0.000 0.867 293 T HN 0.116 nan 8.240 nan 0.000 0.454 294 M N 0.916 120.657 119.600 0.235 0.000 2.149 294 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 294 M C 2.218 178.654 176.300 0.226 0.000 1.064 294 M CA 1.351 56.869 55.300 0.364 0.000 1.102 294 M CB -1.282 31.549 32.600 0.385 0.000 1.369 294 M HN 0.299 nan 8.290 nan 0.000 0.408 295 L N -0.833 120.475 121.223 0.140 0.000 2.083 295 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 295 L C 2.649 179.591 176.870 0.120 0.000 1.083 295 L CA 1.212 56.120 54.840 0.113 0.000 0.752 295 L CB -1.012 41.077 42.059 0.051 0.000 0.899 295 L HN 0.259 nan 8.230 nan 0.000 0.433 296 A N 0.209 123.066 122.820 0.063 0.000 1.897 296 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 296 A C 2.173 179.847 177.584 0.150 0.000 1.181 296 A CA 1.088 53.173 52.037 0.081 0.000 0.620 296 A CB -0.376 18.673 19.000 0.081 0.000 0.821 296 A HN 0.241 nan 8.150 nan 0.000 0.443 297 I N 0.187 120.806 120.570 0.081 0.000 2.226 297 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 297 I C 2.172 178.418 176.117 0.215 0.000 1.100 297 I CA 1.593 62.943 61.300 0.084 0.000 1.374 297 I CB -1.177 36.891 38.000 0.113 0.000 1.057 297 I HN 0.376 nan 8.210 nan 0.000 0.413 298 K N -0.316 120.255 120.400 0.286 0.000 2.097 298 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 298 K C 2.223 178.983 176.600 0.265 0.000 1.050 298 K CA 1.208 57.721 56.287 0.377 0.000 0.938 298 K CB -0.344 32.407 32.500 0.419 0.000 0.718 298 K HN 0.229 nan 8.250 nan 0.000 0.442 299 Y N 1.510 121.883 120.300 0.122 0.000 2.145 299 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 299 Y C 2.055 177.993 175.900 0.063 0.000 1.145 299 Y CA 1.186 59.328 58.100 0.069 0.000 1.148 299 Y CB -0.154 38.307 38.460 0.002 0.000 0.981 299 Y HN -0.256 nan 8.280 nan 0.000 0.507 300 V N -0.474 119.556 119.914 0.193 0.000 2.343 300 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 300 V C 2.251 178.366 176.094 0.035 0.000 1.051 300 V CA 2.430 64.801 62.300 0.118 0.000 1.036 300 V CB -1.105 30.790 31.823 0.120 0.000 0.654 300 V HN 0.485 nan 8.190 nan 0.000 0.451 301 T N 0.143 114.685 114.554 -0.021 0.000 2.720 301 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 301 T C 1.837 176.312 174.700 -0.374 0.000 1.037 301 T CA 2.004 63.966 62.100 -0.230 0.000 1.144 301 T CB -0.473 68.180 68.868 -0.358 0.000 0.864 301 T HN 0.536 nan 8.240 nan 0.000 0.444 302 N N 0.105 118.649 118.700 -0.260 0.000 2.120 302 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 302 N C 1.614 177.090 175.510 -0.058 0.000 1.024 302 N CA 1.196 54.231 53.050 -0.024 0.000 0.852 302 N CB -0.356 38.196 38.487 0.109 0.000 1.003 302 N HN 0.478 nan 8.380 nan 0.000 0.424 303 Y N 0.454 120.627 120.300 -0.212 0.000 2.114 303 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 303 Y C 2.164 178.027 175.900 -0.061 0.000 1.143 303 Y CA 1.632 59.655 58.100 -0.128 0.000 1.135 303 Y CB -0.610 37.731 38.460 -0.199 0.000 0.980 303 Y HN -0.065 nan 8.280 nan 0.000 0.499 304 V N 0.331 120.178 119.914 -0.112 0.000 2.324 304 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 304 V C 2.407 178.417 176.094 -0.141 0.000 1.060 304 V CA 1.836 64.010 62.300 -0.210 0.000 1.042 304 V CB -1.047 30.707 31.823 -0.115 0.000 0.650 304 V HN 0.489 nan 8.190 nan 0.000 0.450 305 L N 1.367 122.507 121.223 -0.137 0.000 2.129 305 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 305 L C 1.977 178.772 176.870 -0.124 0.000 1.087 305 L CA 2.289 57.072 54.840 -0.095 0.000 0.757 305 L CB -0.945 41.095 42.059 -0.031 0.000 0.896 305 L HN 0.317 nan 8.230 nan 0.000 0.434 306 G N -2.846 105.820 108.800 -0.224 0.000 3.371 306 G HA2 0.048 4.008 3.960 -0.000 0.000 0.248 306 G HA3 0.048 4.008 3.960 -0.000 0.000 0.248 306 G C 0.295 174.735 174.900 -0.767 0.000 1.161 306 G CA -0.115 44.739 45.100 -0.410 0.000 0.796 306 G HN 0.582 nan 8.290 nan 0.000 0.539 307 H N -0.043 118.881 119.070 -0.244 0.000 3.074 307 H HA 0.217 4.773 4.556 -0.000 0.000 0.227 307 H C 0.233 175.581 175.328 0.034 0.000 1.365 307 H CA -0.394 55.572 56.048 -0.136 0.000 1.078 307 H CB 0.164 29.777 29.762 -0.249 0.000 2.347 307 H HN 0.133 nan 8.280 nan 0.000 0.567 308 L N 0.000 121.257 121.223 0.057 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.888 54.840 0.080 0.000 0.813 308 L CB 0.000 42.074 42.059 0.025 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502