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 2pjb_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 0.000 174.904 174.900 0.007 0.000 0.946 6 G CA 0.000 45.106 45.100 0.010 0.000 0.502 7 H N 0.220 119.247 119.070 -0.072 0.000 2.582 7 H HA 0.680 5.235 4.556 -0.003 0.000 0.345 7 H C -0.768 174.472 175.328 -0.146 0.000 1.104 7 H CA 0.652 56.615 56.048 -0.142 0.000 1.390 7 H CB 1.703 31.373 29.762 -0.153 0.000 1.461 7 H HN 0.502 nan 8.280 nan 0.000 0.551 8 S N 3.841 119.079 115.700 -0.770 0.000 2.547 8 S HA 0.197 4.665 4.470 -0.003 0.000 0.281 8 S C -0.187 174.012 174.600 -0.669 0.000 1.118 8 S CA -0.670 57.242 58.200 -0.479 0.000 0.947 8 S CB 0.641 63.726 63.200 -0.191 0.000 1.053 8 S HN 0.604 nan 8.310 nan 0.000 0.482 9 Y N 2.214 122.374 120.300 -0.234 0.000 2.571 9 Y HA 0.206 4.754 4.550 -0.003 0.000 0.294 9 Y C 2.056 178.034 175.900 0.131 0.000 1.141 9 Y CA 0.679 58.746 58.100 -0.055 0.000 1.308 9 Y CB 0.295 38.723 38.460 -0.053 0.000 1.002 9 Y HN 0.725 nan 8.280 nan 0.000 0.551 10 E N 0.233 120.533 120.200 0.166 0.000 2.558 10 E HA 0.140 4.488 4.350 -0.003 0.000 0.205 10 E C -0.418 176.133 176.600 -0.082 0.000 1.006 10 E CA 0.054 56.521 56.400 0.112 0.000 0.961 10 E CB 0.304 30.098 29.700 0.156 0.000 1.044 10 E HN 0.261 nan 8.360 nan 0.000 0.465 11 K N -0.249 120.060 120.400 -0.152 0.000 2.444 11 K HA 0.325 4.643 4.320 -0.003 0.000 0.252 11 K C -1.320 175.152 176.600 -0.213 0.000 0.993 11 K CA -0.934 55.233 56.287 -0.199 0.000 0.847 11 K CB 1.321 33.778 32.500 -0.071 0.000 1.340 11 K HN -0.087 nan 8.250 nan 0.000 0.446 12 Y N 1.111 121.503 120.300 0.154 0.000 2.377 12 Y HA 0.143 4.691 4.550 -0.003 0.000 0.330 12 Y C 0.452 176.503 175.900 0.253 0.000 1.108 12 Y CA -0.296 57.927 58.100 0.204 0.000 1.308 12 Y CB 0.384 39.023 38.460 0.298 0.000 1.216 12 Y HN 0.298 nan 8.280 nan 0.000 0.518 13 N N 3.025 121.868 118.700 0.239 0.000 2.405 13 N HA 0.147 4.885 4.740 -0.003 0.000 0.299 13 N C -0.646 174.676 175.510 -0.313 0.000 1.075 13 N CA -0.754 52.272 53.050 -0.040 0.000 0.884 13 N CB 1.404 39.803 38.487 -0.146 0.000 1.194 13 N HN 0.676 nan 8.380 nan 0.000 0.491 14 N N 0.407 118.505 118.700 -1.004 0.000 2.354 14 N HA -0.037 4.701 4.740 -0.003 0.000 0.246 14 N C 1.070 176.337 175.510 -0.404 0.000 1.285 14 N CA -0.509 51.675 53.050 -1.442 0.000 0.925 14 N CB 0.973 38.507 38.487 -1.587 0.000 1.174 14 N HN 0.680 nan 8.380 nan 0.000 0.478 15 W N 0.557 121.646 121.300 -0.352 0.000 2.358 15 W HA -0.198 4.460 4.660 -0.003 0.000 0.303 15 W C 1.408 177.909 176.519 -0.030 0.000 1.208 15 W CA 1.765 59.095 57.345 -0.025 0.000 1.274 15 W CB 0.066 29.567 29.460 0.069 0.000 1.138 15 W HN 0.837 nan 8.180 nan 0.000 0.515 16 E N -0.228 119.841 120.200 -0.218 0.000 2.097 16 E HA -0.242 4.106 4.350 -0.003 0.000 0.196 16 E C 1.920 178.338 176.600 -0.303 0.000 1.000 16 E CA 2.462 58.700 56.400 -0.271 0.000 0.804 16 E CB -0.332 29.287 29.700 -0.135 0.000 0.740 16 E HN 0.081 nan 8.360 nan 0.000 0.454 17 T N 0.998 115.401 114.554 -0.251 0.000 2.812 17 T HA -0.051 4.297 4.350 -0.003 0.000 0.264 17 T C 1.926 176.549 174.700 -0.129 0.000 1.042 17 T CA 1.159 63.163 62.100 -0.160 0.000 1.140 17 T CB -0.142 68.644 68.868 -0.136 0.000 0.870 17 T HN 0.184 nan 8.240 nan 0.000 0.445 18 I N 1.095 121.550 120.570 -0.192 0.000 2.226 18 I HA -0.180 3.988 4.170 -0.003 0.000 0.245 18 I C 2.753 178.704 176.117 -0.276 0.000 1.100 18 I CA 1.425 62.642 61.300 -0.137 0.000 1.374 18 I CB -0.367 37.589 38.000 -0.075 0.000 1.057 18 I HN 0.361 nan 8.210 nan 0.000 0.413 19 E N 1.474 121.218 120.200 -0.759 0.000 2.058 19 E HA -0.269 4.080 4.350 -0.003 0.000 0.194 19 E C 2.268 178.615 176.600 -0.422 0.000 0.997 19 E CA 1.534 57.498 56.400 -0.726 0.000 0.801 19 E CB -0.074 29.144 29.700 -0.803 0.000 0.746 19 E HN 0.469 nan 8.360 nan 0.000 0.450 20 A N 0.583 123.226 122.820 -0.296 0.000 1.933 20 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 20 A C 1.891 179.362 177.584 -0.189 0.000 1.175 20 A CA 1.431 53.344 52.037 -0.206 0.000 0.628 20 A CB -1.222 17.697 19.000 -0.136 0.000 0.814 20 A HN 0.724 nan 8.150 nan 0.000 0.444 21 W N 1.857 122.943 121.300 -0.356 0.000 2.358 21 W HA -0.247 4.412 4.660 -0.003 0.000 0.303 21 W C 2.491 178.794 176.519 -0.361 0.000 1.208 21 W CA 3.096 60.186 57.345 -0.426 0.000 1.274 21 W CB -0.610 28.464 29.460 -0.644 0.000 1.138 21 W HN 0.413 nan 8.180 nan 0.000 0.515 22 T N -1.074 113.200 114.554 -0.467 0.000 2.788 22 T HA -0.258 4.090 4.350 -0.003 0.000 0.268 22 T C 1.733 176.054 174.700 -0.630 0.000 1.044 22 T CA 1.747 63.420 62.100 -0.712 0.000 1.139 22 T CB -0.456 68.097 68.868 -0.524 0.000 0.867 22 T HN 0.097 nan 8.240 nan 0.000 0.454 23 K N 1.126 121.223 120.400 -0.506 0.000 2.031 23 K HA 0.012 4.330 4.320 -0.003 0.000 0.205 23 K C 2.555 178.954 176.600 -0.334 0.000 1.049 23 K CA 1.487 57.550 56.287 -0.373 0.000 0.939 23 K CB -0.581 31.745 32.500 -0.289 0.000 0.717 23 K HN 0.401 nan 8.250 nan 0.000 0.438 24 Q N 0.055 119.645 119.800 -0.350 0.000 2.046 24 Q HA -0.059 4.279 4.340 -0.003 0.000 0.200 24 Q C 1.988 177.786 176.000 -0.336 0.000 0.975 24 Q CA 1.746 57.380 55.803 -0.283 0.000 0.836 24 Q CB -0.590 28.014 28.738 -0.223 0.000 0.896 24 Q HN 0.170 nan 8.270 nan 0.000 0.428 25 V N -0.088 119.491 119.914 -0.559 0.000 2.490 25 V HA -0.229 3.889 4.120 -0.003 0.000 0.250 25 V C 1.758 177.628 176.094 -0.374 0.000 1.061 25 V CA 2.418 64.404 62.300 -0.522 0.000 1.064 25 V CB -0.543 30.722 31.823 -0.929 0.000 0.670 25 V HN 0.568 nan 8.190 nan 0.000 0.461 26 T N -0.403 113.917 114.554 -0.390 0.000 2.737 26 T HA -0.138 4.211 4.350 -0.003 0.000 0.265 26 T C 2.051 176.640 174.700 -0.184 0.000 1.038 26 T CA 1.809 63.753 62.100 -0.259 0.000 1.144 26 T CB -0.268 68.453 68.868 -0.246 0.000 0.866 26 T HN 0.546 nan 8.240 nan 0.000 0.434 27 S N 1.278 116.868 115.700 -0.185 0.000 2.399 27 S HA -0.100 4.368 4.470 -0.003 0.000 0.231 27 S C 1.962 176.495 174.600 -0.111 0.000 1.022 27 S CA 1.014 59.135 58.200 -0.131 0.000 0.983 27 S CB -0.246 62.879 63.200 -0.126 0.000 0.803 27 S HN 0.597 nan 8.310 nan 0.000 0.480 28 E N 0.786 120.910 120.200 -0.127 0.000 2.435 28 E HA 0.092 4.440 4.350 -0.003 0.000 0.195 28 E C -0.012 176.537 176.600 -0.085 0.000 1.029 28 E CA 0.303 56.647 56.400 -0.095 0.000 0.865 28 E CB 0.142 29.787 29.700 -0.093 0.000 0.833 28 E HN 0.356 nan 8.360 nan 0.000 0.510 29 N N 0.730 119.368 118.700 -0.105 0.000 2.646 29 N HA 0.079 4.817 4.740 -0.003 0.000 0.303 29 N C -2.274 173.178 175.510 -0.096 0.000 1.921 29 N CA -0.653 52.341 53.050 -0.093 0.000 0.872 29 N CB 1.241 39.667 38.487 -0.102 0.000 1.327 29 N HN 0.067 nan 8.380 nan 0.000 0.492 30 P HA -0.082 nan 4.420 nan 0.000 0.226 30 P C 0.495 177.753 177.300 -0.069 0.000 1.153 30 P CA 1.168 64.224 63.100 -0.073 0.000 0.777 30 P CB 0.209 31.874 31.700 -0.060 0.000 0.794 31 D N -1.156 119.198 120.400 -0.077 0.000 2.328 31 D HA 0.016 4.654 4.640 -0.003 0.000 0.221 31 D C 1.432 177.646 176.300 -0.143 0.000 1.072 31 D CA 0.141 54.087 54.000 -0.090 0.000 0.850 31 D CB -0.530 40.225 40.800 -0.075 0.000 0.922 31 D HN 0.250 nan 8.370 nan 0.000 0.516 32 L N -0.900 120.239 121.223 -0.140 0.000 3.227 32 L HA 0.366 4.704 4.340 -0.003 0.000 0.287 32 L C 0.075 176.883 176.870 -0.103 0.000 1.161 32 L CA 0.050 54.787 54.840 -0.172 0.000 1.048 32 L CB 1.072 43.008 42.059 -0.206 0.000 1.541 32 L HN -0.134 nan 8.230 nan 0.000 0.590 33 I N -0.063 120.455 120.570 -0.087 0.000 2.619 33 I HA 0.303 4.471 4.170 -0.003 0.000 0.292 33 I C -0.572 175.512 176.117 -0.055 0.000 1.100 33 I CA -0.425 60.834 61.300 -0.067 0.000 1.043 33 I CB 2.389 40.324 38.000 -0.107 0.000 1.239 33 I HN -0.065 nan 8.210 nan 0.000 0.420 34 S N 5.356 121.046 115.700 -0.017 0.000 2.526 34 S HA 0.668 5.136 4.470 -0.003 0.000 0.293 34 S C -0.781 173.830 174.600 0.019 0.000 1.092 34 S CA -0.929 57.270 58.200 -0.001 0.000 0.980 34 S CB 2.478 65.699 63.200 0.035 0.000 1.048 34 S HN 0.711 nan 8.310 nan 0.000 0.483 35 R N 1.364 121.864 120.500 -0.000 0.000 2.393 35 R HA 0.635 4.973 4.340 -0.003 0.000 0.310 35 R C -0.544 175.809 176.300 0.088 0.000 0.968 35 R CA -0.197 55.915 56.100 0.021 0.000 0.867 35 R CB 1.195 31.450 30.300 -0.074 0.000 1.124 35 R HN 0.966 nan 8.270 nan 0.000 0.450 36 T N 0.201 114.840 114.554 0.142 0.000 2.907 36 T HA 0.754 5.102 4.350 -0.003 0.000 0.290 36 T C -0.731 174.089 174.700 0.199 0.000 1.066 36 T CA -0.950 61.244 62.100 0.157 0.000 1.012 36 T CB 1.895 70.848 68.868 0.141 0.000 1.184 36 T HN 0.572 nan 8.240 nan 0.000 0.522 37 A N 1.286 124.196 122.820 0.149 0.000 2.304 37 A HA 0.690 5.008 4.320 -0.003 0.000 0.323 37 A C 0.887 178.496 177.584 0.041 0.000 1.195 37 A CA -1.149 50.926 52.037 0.063 0.000 0.826 37 A CB 0.013 19.014 19.000 0.001 0.000 1.184 37 A HN 1.135 nan 8.150 nan 0.000 0.496 38 I N -0.007 120.570 120.570 0.012 0.000 3.928 38 I HA 0.593 4.762 4.170 -0.003 0.000 0.335 38 I C 0.559 176.693 176.117 0.028 0.000 1.325 38 I CA 0.245 61.571 61.300 0.042 0.000 1.107 38 I CB -0.004 38.009 38.000 0.022 0.000 1.014 38 I HN 0.738 nan 8.210 nan 0.000 0.400 39 G N 1.074 109.866 108.800 -0.012 0.000 2.337 39 G HA2 0.313 4.271 3.960 -0.003 0.000 0.298 39 G HA3 0.313 4.271 3.960 -0.003 0.000 0.298 39 G C -0.908 173.956 174.900 -0.059 0.000 1.335 39 G CA -0.168 44.918 45.100 -0.024 0.000 0.875 39 G HN 0.253 nan 8.290 nan 0.000 0.579 40 T N -1.707 112.814 114.554 -0.054 0.000 2.888 40 T HA 0.762 5.110 4.350 -0.003 0.000 0.284 40 T C 0.822 175.487 174.700 -0.059 0.000 1.017 40 T CA 0.387 62.446 62.100 -0.068 0.000 1.022 40 T CB 1.499 70.332 68.868 -0.058 0.000 1.013 40 T HN 1.590 nan 8.240 nan 0.000 0.465 41 T N -0.019 114.494 114.554 -0.068 0.000 2.732 41 T HA 0.292 4.640 4.350 -0.003 0.000 0.287 41 T C 0.903 175.615 174.700 0.021 0.000 0.993 41 T CA -0.711 61.371 62.100 -0.030 0.000 0.966 41 T CB 0.124 68.955 68.868 -0.062 0.000 1.047 41 T HN 0.492 nan 8.240 nan 0.000 0.527 42 F N 0.455 120.369 119.950 -0.060 0.000 2.161 42 F HA 0.086 4.611 4.527 -0.003 0.000 0.300 42 F C 1.701 177.479 175.800 -0.036 0.000 1.089 42 F CA 1.372 59.346 58.000 -0.042 0.000 1.282 42 F CB -0.363 38.618 39.000 -0.031 0.000 1.010 42 F HN 0.406 nan 8.300 nan 0.000 0.485 43 L N -0.411 120.809 121.223 -0.006 0.000 2.685 43 L HA 0.290 4.628 4.340 -0.003 0.000 0.233 43 L C 1.439 178.261 176.870 -0.079 0.000 1.173 43 L CA 0.495 55.289 54.840 -0.076 0.000 0.961 43 L CB -0.749 41.329 42.059 0.031 0.000 1.217 43 L HN 0.384 nan 8.230 nan 0.000 0.478 44 G N -0.073 108.673 108.800 -0.089 0.000 2.136 44 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.242 44 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.242 44 G C 0.113 174.997 174.900 -0.028 0.000 0.989 44 G CA -0.288 44.772 45.100 -0.067 0.000 0.682 44 G HN 0.397 nan 8.290 nan 0.000 0.522 45 N N 0.342 119.018 118.700 -0.040 0.000 2.513 45 N HA 0.232 4.970 4.740 -0.003 0.000 0.274 45 N C 0.069 175.536 175.510 -0.072 0.000 1.189 45 N CA -0.151 52.890 53.050 -0.016 0.000 0.975 45 N CB 0.406 38.807 38.487 -0.142 0.000 1.157 45 N HN 0.464 nan 8.380 nan 0.000 0.465 46 N N 0.656 119.327 118.700 -0.049 0.000 2.422 46 N HA 0.265 5.003 4.740 -0.003 0.000 0.264 46 N C -0.292 174.947 175.510 -0.452 0.000 1.063 46 N CA -0.291 52.574 53.050 -0.309 0.000 0.959 46 N CB 1.205 39.369 38.487 -0.538 0.000 1.087 46 N HN 0.361 nan 8.380 nan 0.000 0.483 47 I N 3.895 124.279 120.570 -0.311 0.000 2.260 47 I HA 0.080 4.248 4.170 -0.003 0.000 0.297 47 I C -0.404 175.632 176.117 -0.135 0.000 1.143 47 I CA -0.329 60.865 61.300 -0.177 0.000 1.271 47 I CB -0.547 37.398 38.000 -0.092 0.000 1.461 47 I HN 0.377 nan 8.210 nan 0.000 0.530 48 Y N 5.798 126.220 120.300 0.203 0.000 2.336 48 Y HA 0.370 4.918 4.550 -0.003 0.000 0.331 48 Y C 0.033 175.989 175.900 0.092 0.000 1.211 48 Y CA -0.469 57.723 58.100 0.152 0.000 1.346 48 Y CB 0.695 39.269 38.460 0.190 0.000 1.271 48 Y HN 0.391 nan 8.280 nan 0.000 0.538 49 L N 4.154 125.502 121.223 0.208 0.000 2.381 49 L HA 0.557 4.895 4.340 -0.003 0.000 0.274 49 L C -1.593 175.348 176.870 0.118 0.000 0.988 49 L CA -0.599 54.290 54.840 0.083 0.000 0.824 49 L CB 1.279 43.276 42.059 -0.103 0.000 1.263 49 L HN 0.518 nan 8.230 nan 0.000 0.410 50 L N 4.790 126.081 121.223 0.113 0.000 2.272 50 L HA 0.497 4.835 4.340 -0.003 0.000 0.289 50 L C -0.035 176.927 176.870 0.152 0.000 1.032 50 L CA -0.558 54.340 54.840 0.097 0.000 0.810 50 L CB 1.315 43.406 42.059 0.054 0.000 1.205 50 L HN 0.582 nan 8.230 nan 0.000 0.422 51 K N 3.588 124.079 120.400 0.151 0.000 2.263 51 K HA 0.412 4.730 4.320 -0.003 0.000 0.282 51 K C -1.140 175.488 176.600 0.046 0.000 1.089 51 K CA -0.447 55.908 56.287 0.113 0.000 0.907 51 K CB 0.895 33.492 32.500 0.162 0.000 1.148 51 K HN 0.365 nan 8.250 nan 0.000 0.470 52 V N 3.576 123.538 119.914 0.081 0.000 2.350 52 V HA 0.729 4.847 4.120 -0.003 0.000 0.276 52 V C 0.403 176.569 176.094 0.120 0.000 1.028 52 V CA -0.254 62.117 62.300 0.119 0.000 0.860 52 V CB 0.951 32.918 31.823 0.239 0.000 0.990 52 V HN 1.006 nan 8.190 nan 0.000 0.453 53 G N 3.874 112.684 108.800 0.016 0.000 2.347 53 G HA2 0.356 4.314 3.960 -0.003 0.000 0.303 53 G HA3 0.356 4.314 3.960 -0.003 0.000 0.303 53 G C -1.570 173.258 174.900 -0.120 0.000 1.481 53 G CA -1.068 44.018 45.100 -0.024 0.000 0.914 53 G HN 0.604 nan 8.290 nan 0.000 0.638 54 K N 1.345 121.654 120.400 -0.152 0.000 2.349 54 K HA 0.565 4.883 4.320 -0.003 0.000 0.289 54 K C -2.142 174.413 176.600 -0.076 0.000 1.064 54 K CA -1.784 54.400 56.287 -0.171 0.000 0.947 54 K CB 0.523 32.934 32.500 -0.149 0.000 1.007 54 K HN 0.214 nan 8.250 nan 0.000 0.478 55 P HA 0.196 nan 4.420 nan 0.000 0.266 55 P C -0.582 176.709 177.300 -0.014 0.000 1.195 55 P CA -0.081 63.001 63.100 -0.030 0.000 0.768 55 P CB 0.999 32.684 31.700 -0.024 0.000 0.838 56 G N 2.114 110.913 108.800 -0.002 0.000 2.489 56 G HA2 0.492 4.450 3.960 -0.003 0.000 0.291 56 G HA3 0.492 4.450 3.960 -0.003 0.000 0.291 56 G C -3.267 171.641 174.900 0.013 0.000 1.487 56 G CA -0.838 44.265 45.100 0.005 0.000 0.795 56 G HN 0.346 nan 8.290 nan 0.000 0.513 57 P HA 0.325 nan 4.420 nan 0.000 0.282 57 P C -0.364 176.948 177.300 0.020 0.000 1.249 57 P CA -0.353 62.759 63.100 0.020 0.000 0.806 57 P CB 0.792 32.502 31.700 0.017 0.000 0.984 58 N N -0.535 118.181 118.700 0.026 0.000 2.740 58 N HA -0.147 4.591 4.740 -0.003 0.000 0.248 58 N C -0.563 174.961 175.510 0.023 0.000 1.062 58 N CA 0.988 54.053 53.050 0.025 0.000 0.704 58 N CB -1.478 37.020 38.487 0.018 0.000 0.968 58 N HN 0.591 nan 8.380 nan 0.000 0.547 59 K N 1.012 121.427 120.400 0.024 0.000 2.172 59 K HA 0.350 4.668 4.320 -0.003 0.000 0.276 59 K C -1.769 174.843 176.600 0.020 0.000 1.013 59 K CA -1.264 55.030 56.287 0.011 0.000 0.913 59 K CB 1.138 33.633 32.500 -0.007 0.000 1.055 59 K HN 0.018 nan 8.250 nan 0.000 0.461 60 P HA 0.155 nan 4.420 nan 0.000 0.274 60 P C -1.186 176.112 177.300 -0.004 0.000 1.260 60 P CA -0.444 62.670 63.100 0.022 0.000 0.793 60 P CB 0.825 32.534 31.700 0.014 0.000 1.048 61 A N 0.233 123.076 122.820 0.038 0.000 2.606 61 A HA 0.735 5.053 4.320 -0.003 0.000 0.293 61 A C -1.135 176.507 177.584 0.097 0.000 1.082 61 A CA -0.704 51.345 52.037 0.020 0.000 0.685 61 A CB 1.108 20.200 19.000 0.154 0.000 1.284 61 A HN 0.413 nan 8.150 nan 0.000 0.408 62 I N 0.751 121.359 120.570 0.063 0.000 2.509 62 I HA 0.417 4.585 4.170 -0.003 0.000 0.293 62 I C -1.241 175.119 176.117 0.405 0.000 1.020 62 I CA -0.363 61.069 61.300 0.221 0.000 1.088 62 I CB 1.955 40.035 38.000 0.133 0.000 1.267 62 I HN 0.683 nan 8.210 nan 0.000 0.430 63 F N 7.487 127.648 119.950 0.351 0.000 2.427 63 F HA 0.633 5.158 4.527 -0.003 0.000 0.346 63 F C -0.394 175.518 175.800 0.186 0.000 1.120 63 F CA -0.514 57.721 58.000 0.392 0.000 1.033 63 F CB 1.337 40.648 39.000 0.517 0.000 1.126 63 F HN 0.383 nan 8.300 nan 0.000 0.462 64 M N 6.763 126.203 119.600 -0.267 0.000 2.327 64 M HA 0.347 4.825 4.480 -0.003 0.000 0.298 64 M C -2.082 174.016 176.300 -0.337 0.000 1.065 64 M CA -0.482 54.675 55.300 -0.237 0.000 0.916 64 M CB 1.591 34.044 32.600 -0.244 0.000 1.630 64 M HN 0.713 nan 8.290 nan 0.000 0.442 65 D N 3.239 123.583 120.400 -0.094 0.000 2.433 65 D HA 0.705 5.343 4.640 -0.003 0.000 0.236 65 D C -1.321 175.020 176.300 0.068 0.000 1.026 65 D CA -0.486 53.548 54.000 0.057 0.000 0.884 65 D CB 1.862 42.907 40.800 0.409 0.000 1.384 65 D HN 0.621 nan 8.370 nan 0.000 0.477 66 c N -0.333 118.303 118.600 0.059 0.000 2.913 66 c HA 0.903 5.471 4.570 -0.003 0.000 0.322 66 c C 1.152 175.160 174.090 -0.136 0.000 1.292 66 c CA 0.058 56.375 56.329 -0.021 0.000 1.649 66 c CB 0.879 43.382 42.510 -0.011 0.000 2.139 66 c HN 1.132 nan 8.230 nan 0.000 0.475 67 G N 0.345 108.906 108.800 -0.399 0.000 2.176 67 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.252 67 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.252 67 G C 0.322 175.155 174.900 -0.111 0.000 1.024 67 G CA 0.431 45.133 45.100 -0.664 0.000 0.755 67 G HN 0.641 nan 8.290 nan 0.000 0.507 68 F N 0.441 120.223 119.950 -0.281 0.000 2.095 68 F HA 0.080 4.605 4.527 -0.003 0.000 0.298 68 F C 1.928 177.655 175.800 -0.120 0.000 1.104 68 F CA 1.881 59.743 58.000 -0.230 0.000 1.232 68 F CB -0.086 38.654 39.000 -0.434 0.000 0.987 68 F HN 0.448 nan 8.300 nan 0.000 0.475 69 H N -1.637 117.547 119.070 0.191 0.000 2.476 69 H HA 0.438 4.993 4.556 -0.003 0.000 0.328 69 H C 0.914 176.419 175.328 0.295 0.000 1.073 69 H CA -0.255 55.913 56.048 0.201 0.000 1.229 69 H CB 1.578 31.448 29.762 0.180 0.000 1.432 69 H HN 0.112 nan 8.280 nan 0.000 0.477 70 A N 3.873 126.970 122.820 0.461 0.000 1.940 70 A HA -0.197 4.121 4.320 -0.003 0.000 0.219 70 A C 2.136 180.118 177.584 0.663 0.000 1.176 70 A CA 1.486 53.891 52.037 0.613 0.000 0.631 70 A CB -0.287 19.079 19.000 0.610 0.000 0.814 70 A HN 0.860 nan 8.150 nan 0.000 0.446 71 R N 0.051 120.744 120.500 0.322 0.000 2.299 71 R HA 0.094 4.433 4.340 -0.003 0.000 0.197 71 R C -0.281 176.094 176.300 0.125 0.000 0.971 71 R CA 0.631 56.768 56.100 0.062 0.000 1.030 71 R CB -0.246 29.855 30.300 -0.331 0.000 0.932 71 R HN 0.465 nan 8.270 nan 0.000 0.477 72 E N 1.119 121.564 120.200 0.409 0.000 2.110 72 E HA -0.011 4.337 4.350 -0.003 0.000 0.300 72 E C -0.301 176.712 176.600 0.687 0.000 1.278 72 E CA -0.502 56.213 56.400 0.525 0.000 1.365 72 E CB 0.024 30.022 29.700 0.497 0.000 1.283 72 E HN 0.342 nan 8.360 nan 0.000 0.490 73 W N 0.479 121.907 121.300 0.213 0.000 2.392 73 W HA -0.134 4.524 4.660 -0.003 0.000 0.279 73 W C 1.779 178.484 176.519 0.311 0.000 1.225 73 W CA 0.090 57.477 57.345 0.071 0.000 1.233 73 W CB -0.405 28.761 29.460 -0.490 0.000 1.122 73 W HN 0.428 nan 8.180 nan 0.000 0.561 74 I N -0.055 120.848 120.570 0.556 0.000 2.614 74 I HA -0.214 3.954 4.170 -0.003 0.000 0.258 74 I C 2.590 179.006 176.117 0.498 0.000 1.189 74 I CA 1.597 63.244 61.300 0.579 0.000 1.462 74 I CB -0.820 37.441 38.000 0.436 0.000 1.092 74 I HN -0.135 nan 8.210 nan 0.000 0.442 75 S N 0.103 116.092 115.700 0.481 0.000 2.348 75 S HA -0.266 4.203 4.470 -0.003 0.000 0.221 75 S C 2.108 176.897 174.600 0.315 0.000 1.033 75 S CA 1.843 60.248 58.200 0.343 0.000 1.010 75 S CB -0.476 62.841 63.200 0.195 0.000 0.891 75 S HN 0.656 nan 8.310 nan 0.000 0.442 76 H N 1.428 120.617 119.070 0.198 0.000 2.352 76 H HA 0.132 4.686 4.556 -0.003 0.000 0.299 76 H C 2.439 177.854 175.328 0.145 0.000 1.097 76 H CA 1.431 57.530 56.048 0.084 0.000 1.311 76 H CB -0.903 28.773 29.762 -0.143 0.000 1.377 76 H HN 0.504 nan 8.280 nan 0.000 0.504 77 A N 0.558 123.629 122.820 0.418 0.000 1.933 77 A HA -0.184 4.135 4.320 -0.003 0.000 0.218 77 A C 2.186 179.972 177.584 0.338 0.000 1.175 77 A CA 1.510 53.753 52.037 0.343 0.000 0.628 77 A CB -0.970 18.279 19.000 0.415 0.000 0.814 77 A HN 0.424 nan 8.150 nan 0.000 0.444 78 F N 0.206 120.297 119.950 0.236 0.000 2.146 78 F HA -0.190 4.335 4.527 -0.003 0.000 0.298 78 F C 2.444 178.400 175.800 0.260 0.000 1.096 78 F CA 1.362 59.495 58.000 0.220 0.000 1.275 78 F CB -0.779 38.301 39.000 0.133 0.000 1.008 78 F HN 0.287 nan 8.300 nan 0.000 0.480 79 c N 0.520 119.147 118.600 0.045 0.000 2.413 79 c HA -0.216 4.352 4.570 -0.003 0.000 0.276 79 c C 2.766 176.896 174.090 0.067 0.000 1.248 79 c CA 1.515 57.822 56.329 -0.036 0.000 1.742 79 c CB -1.245 41.305 42.510 0.067 0.000 2.017 79 c HN 0.573 nan 8.230 nan 0.000 0.481 80 Q N -1.271 118.549 119.800 0.033 0.000 2.079 80 Q HA -0.206 4.132 4.340 -0.003 0.000 0.200 80 Q C 2.263 178.448 176.000 0.308 0.000 0.974 80 Q CA 1.578 57.332 55.803 -0.081 0.000 0.840 80 Q CB -0.296 28.132 28.738 -0.517 0.000 0.898 80 Q HN 0.829 nan 8.270 nan 0.000 0.430 81 W N 0.526 121.883 121.300 0.095 0.000 2.338 81 W HA -0.240 4.419 4.660 -0.003 0.000 0.304 81 W C 1.820 178.279 176.519 -0.100 0.000 1.212 81 W CA 1.231 58.604 57.345 0.047 0.000 1.264 81 W CB -0.400 29.078 29.460 0.029 0.000 1.142 81 W HN 0.176 nan 8.180 nan 0.000 0.512 82 F N 0.918 120.769 119.950 -0.165 0.000 2.134 82 F HA -0.244 4.281 4.527 -0.003 0.000 0.299 82 F C 2.179 177.892 175.800 -0.145 0.000 1.097 82 F CA 2.429 60.260 58.000 -0.282 0.000 1.264 82 F CB -0.829 37.826 39.000 -0.575 0.000 1.001 82 F HN -0.317 nan 8.300 nan 0.000 0.479 83 V N 1.156 121.159 119.914 0.148 0.000 2.295 83 V HA -0.305 3.813 4.120 -0.003 0.000 0.246 83 V C 2.594 178.666 176.094 -0.036 0.000 1.049 83 V CA 2.315 64.692 62.300 0.129 0.000 1.024 83 V CB -0.830 31.242 31.823 0.414 0.000 0.648 83 V HN 0.353 nan 8.190 nan 0.000 0.447 84 R N -0.053 120.416 120.500 -0.051 0.000 2.083 84 R HA -0.185 4.153 4.340 -0.003 0.000 0.237 84 R C 2.336 178.421 176.300 -0.357 0.000 1.137 84 R CA 1.733 57.656 56.100 -0.295 0.000 0.951 84 R CB -0.221 29.568 30.300 -0.853 0.000 0.851 84 R HN 0.471 nan 8.270 nan 0.000 0.434 85 E N 0.440 120.387 120.200 -0.423 0.000 2.085 85 E HA -0.197 4.151 4.350 -0.003 0.000 0.194 85 E C 1.908 178.347 176.600 -0.268 0.000 0.994 85 E CA 1.371 57.570 56.400 -0.335 0.000 0.801 85 E CB -0.348 29.189 29.700 -0.270 0.000 0.743 85 E HN 0.496 nan 8.360 nan 0.000 0.453 86 A N 1.272 123.869 122.820 -0.372 0.000 1.865 86 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 86 A C 2.591 180.128 177.584 -0.079 0.000 1.191 86 A CA 2.516 54.395 52.037 -0.264 0.000 0.623 86 A CB -0.956 17.825 19.000 -0.366 0.000 0.826 86 A HN 0.220 nan 8.150 nan 0.000 0.444 87 V N -2.197 117.661 119.914 -0.093 0.000 2.453 87 V HA -0.112 4.007 4.120 -0.003 0.000 0.247 87 V C 2.276 178.378 176.094 0.013 0.000 1.048 87 V CA 1.760 64.040 62.300 -0.033 0.000 1.049 87 V CB -0.933 30.854 31.823 -0.061 0.000 0.672 87 V HN 0.439 nan 8.190 nan 0.000 0.457 88 L N 1.429 122.624 121.223 -0.046 0.000 2.156 88 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 88 L C 2.789 179.695 176.870 0.059 0.000 1.095 88 L CA 1.976 56.799 54.840 -0.029 0.000 0.770 88 L CB -0.723 41.259 42.059 -0.129 0.000 0.914 88 L HN 0.647 nan 8.230 nan 0.000 0.439 89 T N -4.526 110.059 114.554 0.052 0.000 3.044 89 T HA -0.076 4.272 4.350 -0.003 0.000 0.250 89 T C 0.605 175.384 174.700 0.132 0.000 1.081 89 T CA -0.306 61.854 62.100 0.101 0.000 1.040 89 T CB -0.391 68.488 68.868 0.017 0.000 0.962 89 T HN 0.112 nan 8.240 nan 0.000 0.506 90 Y N 2.524 122.836 120.300 0.021 0.000 2.721 90 Y HA 0.355 4.903 4.550 -0.003 0.000 0.329 90 Y C 1.471 177.296 175.900 -0.125 0.000 1.211 90 Y CA 0.892 58.970 58.100 -0.037 0.000 1.512 90 Y CB -0.185 38.254 38.460 -0.035 0.000 1.249 90 Y HN 0.411 nan 8.280 nan 0.000 0.549 91 G N 3.611 111.806 108.800 -1.010 0.000 2.241 91 G HA2 -0.367 3.592 3.960 -0.003 0.000 0.244 91 G HA3 -0.367 3.592 3.960 -0.003 0.000 0.244 91 G C 0.442 174.841 174.900 -0.834 0.000 0.998 91 G CA 0.645 45.165 45.100 -0.967 0.000 0.621 91 G HN 0.710 nan 8.290 nan 0.000 0.519 92 Y N -0.054 120.108 120.300 -0.229 0.000 2.594 92 Y HA 0.434 4.982 4.550 -0.003 0.000 0.283 92 Y C 1.367 177.178 175.900 -0.147 0.000 1.140 92 Y CA 0.384 58.392 58.100 -0.153 0.000 1.261 92 Y CB 0.436 38.833 38.460 -0.105 0.000 1.358 92 Y HN 0.172 nan 8.280 nan 0.000 0.513 93 E N 1.656 121.857 120.200 0.001 0.000 2.167 93 E HA 0.081 4.429 4.350 -0.003 0.000 0.284 93 E C 0.877 177.380 176.600 -0.161 0.000 1.016 93 E CA 0.315 56.683 56.400 -0.053 0.000 0.817 93 E CB 1.551 31.243 29.700 -0.015 0.000 1.080 93 E HN 0.371 nan 8.360 nan 0.000 0.397 94 S N 5.034 120.605 115.700 -0.215 0.000 2.383 94 S HA -0.200 4.268 4.470 -0.003 0.000 0.229 94 S C 1.504 175.862 174.600 -0.404 0.000 1.030 94 S CA 1.004 59.013 58.200 -0.318 0.000 1.002 94 S CB -0.358 62.624 63.200 -0.363 0.000 0.829 94 S HN 0.633 nan 8.310 nan 0.000 0.467 95 H N 0.508 119.378 119.070 -0.333 0.000 2.299 95 H HA 0.056 4.611 4.556 -0.002 0.000 0.302 95 H C 2.201 176.872 175.328 -1.095 0.000 1.078 95 H CA 1.894 57.538 56.048 -0.673 0.000 1.323 95 H CB -0.546 28.875 29.762 -0.568 0.000 1.381 95 H HN 0.487 nan 8.280 nan 0.000 0.498 96 M N 0.825 120.125 119.600 -0.499 0.000 2.229 96 M HA -0.097 4.381 4.480 -0.003 0.000 0.264 96 M C 1.995 178.270 176.300 -0.041 0.000 1.063 96 M CA 1.333 56.489 55.300 -0.240 0.000 1.114 96 M CB -0.384 32.200 32.600 -0.027 0.000 1.387 96 M HN 0.028 nan 8.290 nan 0.000 0.420 97 T N -0.074 114.386 114.554 -0.156 0.000 2.708 97 T HA -0.178 4.170 4.350 -0.003 0.000 0.266 97 T C 1.709 176.407 174.700 -0.004 0.000 1.037 97 T CA 1.808 63.800 62.100 -0.180 0.000 1.146 97 T CB -0.277 68.337 68.868 -0.424 0.000 0.865 97 T HN 0.578 nan 8.240 nan 0.000 0.435 98 E N 0.170 120.315 120.200 -0.092 0.000 2.106 98 E HA -0.069 4.279 4.350 -0.003 0.000 0.192 98 E C 1.853 178.589 176.600 0.227 0.000 0.984 98 E CA 0.839 57.253 56.400 0.024 0.000 0.806 98 E CB -0.201 29.483 29.700 -0.027 0.000 0.750 98 E HN 0.620 nan 8.360 nan 0.000 0.458 99 F N 0.565 120.598 119.950 0.138 0.000 2.069 99 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 99 F C 2.239 178.098 175.800 0.100 0.000 1.113 99 F CA 0.459 58.544 58.000 0.142 0.000 1.214 99 F CB -0.121 39.064 39.000 0.307 0.000 0.978 99 F HN 0.074 nan 8.300 nan 0.000 0.474 100 L N -0.398 121.061 121.223 0.394 0.000 2.313 100 L HA -0.142 4.196 4.340 -0.003 0.000 0.214 100 L C 1.857 178.818 176.870 0.151 0.000 1.119 100 L CA 0.434 55.422 54.840 0.248 0.000 0.809 100 L CB -0.638 41.563 42.059 0.237 0.000 0.933 100 L HN 0.140 nan 8.230 nan 0.000 0.449 101 N N 0.686 119.515 118.700 0.214 0.000 2.171 101 N HA -0.122 4.617 4.740 -0.003 0.000 0.184 101 N C 1.706 177.261 175.510 0.076 0.000 1.021 101 N CA 1.227 54.362 53.050 0.143 0.000 0.854 101 N CB 0.059 38.631 38.487 0.141 0.000 0.994 101 N HN 0.344 nan 8.380 nan 0.000 0.426 102 K N -0.402 120.047 120.400 0.082 0.000 2.284 102 K HA 0.128 4.446 4.320 -0.003 0.000 0.198 102 K C 0.065 176.663 176.600 -0.004 0.000 1.048 102 K CA 0.388 56.700 56.287 0.043 0.000 0.987 102 K CB 0.302 32.839 32.500 0.062 0.000 0.800 102 K HN 0.099 nan 8.250 nan 0.000 0.486 103 L N -2.561 118.638 121.223 -0.040 0.000 2.397 103 L HA 0.574 4.912 4.340 -0.003 0.000 0.251 103 L C -1.536 175.219 176.870 -0.193 0.000 1.064 103 L CA -1.109 53.652 54.840 -0.132 0.000 0.859 103 L CB 1.077 43.008 42.059 -0.214 0.000 1.468 103 L HN -0.278 nan 8.230 nan 0.000 0.411 104 D N 0.506 120.756 120.400 -0.250 0.000 2.256 104 D HA 0.466 5.104 4.640 -0.003 0.000 0.246 104 D C -1.228 174.843 176.300 -0.382 0.000 1.042 104 D CA 0.278 54.105 54.000 -0.289 0.000 0.841 104 D CB 1.782 42.363 40.800 -0.366 0.000 1.223 104 D HN 0.385 nan 8.370 nan 0.000 0.470 105 F N 1.446 121.357 119.950 -0.065 0.000 2.391 105 F HA 0.226 4.751 4.527 -0.003 0.000 0.359 105 F C 0.324 176.064 175.800 -0.100 0.000 1.122 105 F CA -0.783 57.212 58.000 -0.009 0.000 1.120 105 F CB 0.559 39.666 39.000 0.179 0.000 1.142 105 F HN 0.190 nan 8.300 nan 0.000 0.483 106 Y N 3.112 123.541 120.300 0.216 0.000 2.486 106 Y HA 0.384 4.933 4.550 -0.003 0.000 0.348 106 Y C -0.077 175.702 175.900 -0.203 0.000 1.000 106 Y CA -0.719 57.412 58.100 0.053 0.000 1.253 106 Y CB 0.645 39.207 38.460 0.170 0.000 1.140 106 Y HN 0.183 nan 8.280 nan 0.000 0.526 107 V N 6.468 126.394 119.914 0.020 0.000 2.347 107 V HA 0.211 4.329 4.120 -0.003 0.000 0.280 107 V C -0.262 175.789 176.094 -0.071 0.000 1.021 107 V CA -0.859 61.390 62.300 -0.085 0.000 0.847 107 V CB 1.591 33.439 31.823 0.041 0.000 0.990 107 V HN 0.620 nan 8.190 nan 0.000 0.444 108 L N 8.674 129.798 121.223 -0.165 0.000 2.297 108 L HA 0.437 4.775 4.340 -0.003 0.000 0.277 108 L C -1.238 175.674 176.870 0.072 0.000 1.040 108 L CA -1.792 53.035 54.840 -0.021 0.000 0.867 108 L CB 2.144 44.195 42.059 -0.014 0.000 1.244 108 L HN 0.437 nan 8.230 nan 0.000 0.433 109 P HA -0.072 nan 4.420 nan 0.000 0.217 109 P C 0.008 177.393 177.300 0.141 0.000 1.151 109 P CA 0.813 64.030 63.100 0.195 0.000 0.828 109 P CB 0.494 32.403 31.700 0.348 0.000 0.788 110 V N 1.577 121.600 119.914 0.181 0.000 2.567 110 V HA 0.125 4.243 4.120 -0.003 0.000 0.298 110 V C 1.108 177.197 176.094 -0.009 0.000 1.047 110 V CA -0.465 61.865 62.300 0.051 0.000 0.880 110 V CB 2.186 34.087 31.823 0.130 0.000 1.009 110 V HN -0.061 nan 8.190 nan 0.000 0.429 111 L N 3.503 124.702 121.223 -0.039 0.000 2.071 111 L HA 0.248 4.586 4.340 -0.003 0.000 0.201 111 L C 1.212 178.001 176.870 -0.135 0.000 1.076 111 L CA 1.791 56.584 54.840 -0.079 0.000 0.755 111 L CB -0.078 41.896 42.059 -0.143 0.000 0.915 111 L HN 0.824 nan 8.230 nan 0.000 0.445 112 N N 1.098 119.737 118.700 -0.101 0.000 3.188 112 N HA 0.089 4.827 4.740 -0.003 0.000 0.279 112 N C 1.022 176.549 175.510 0.028 0.000 1.213 112 N CA 0.097 53.132 53.050 -0.025 0.000 1.138 112 N CB -0.256 38.267 38.487 0.061 0.000 1.417 112 N HN 0.305 nan 8.380 nan 0.000 0.526 113 I N 0.134 120.616 120.570 -0.146 0.000 2.353 113 I HA -0.189 3.979 4.170 -0.003 0.000 0.248 113 I C 1.221 177.276 176.117 -0.104 0.000 1.119 113 I CA 0.726 61.838 61.300 -0.312 0.000 1.417 113 I CB 0.064 37.532 38.000 -0.887 0.000 1.078 113 I HN 0.266 nan 8.210 nan 0.000 0.421 114 D N 1.025 121.398 120.400 -0.045 0.000 2.117 114 D HA -0.134 4.504 4.640 -0.003 0.000 0.197 114 D C 2.246 178.633 176.300 0.146 0.000 0.987 114 D CA 1.603 55.627 54.000 0.039 0.000 0.829 114 D CB -0.636 40.200 40.800 0.060 0.000 0.961 114 D HN 0.379 nan 8.370 nan 0.000 0.460 115 G N -0.340 108.604 108.800 0.240 0.000 2.418 115 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.217 115 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.217 115 G C 1.595 176.796 174.900 0.501 0.000 1.158 115 G CA 0.537 45.899 45.100 0.437 0.000 0.771 115 G HN 0.247 nan 8.290 nan 0.000 0.545 116 Y N 1.384 121.872 120.300 0.313 0.000 2.145 116 Y HA -0.072 4.476 4.550 -0.003 0.000 0.286 116 Y C 2.604 178.721 175.900 0.361 0.000 1.145 116 Y CA 1.146 59.450 58.100 0.340 0.000 1.148 116 Y CB -0.276 38.328 38.460 0.239 0.000 0.981 116 Y HN 0.188 nan 8.280 nan 0.000 0.507 117 I N -1.262 119.430 120.570 0.203 0.000 2.264 117 I HA -0.365 3.804 4.170 -0.003 0.000 0.248 117 I C 2.027 178.259 176.117 0.191 0.000 1.111 117 I CA 1.684 63.057 61.300 0.122 0.000 1.382 117 I CB -0.583 37.488 38.000 0.119 0.000 1.060 117 I HN 0.211 nan 8.210 nan 0.000 0.418 118 Y N 1.814 122.158 120.300 0.073 0.000 2.274 118 Y HA -0.266 4.282 4.550 -0.003 0.000 0.290 118 Y C 2.890 178.849 175.900 0.098 0.000 1.145 118 Y CA 1.918 60.018 58.100 -0.000 0.000 1.203 118 Y CB -0.419 37.904 38.460 -0.228 0.000 0.984 118 Y HN 0.304 nan 8.280 nan 0.000 0.533 119 T N -4.143 110.593 114.554 0.304 0.000 3.035 119 T HA -0.191 4.157 4.350 -0.003 0.000 0.268 119 T C 1.497 176.320 174.700 0.205 0.000 1.109 119 T CA 1.116 63.386 62.100 0.284 0.000 1.119 119 T CB -0.647 68.527 68.868 0.509 0.000 0.900 119 T HN 0.433 nan 8.240 nan 0.000 0.503 120 W N 2.111 123.423 121.300 0.020 0.000 2.576 120 W HA 0.156 4.814 4.660 -0.003 0.000 0.275 120 W C 2.859 179.349 176.519 -0.050 0.000 1.241 120 W CA 1.081 58.421 57.345 -0.008 0.000 1.328 120 W CB -0.172 29.184 29.460 -0.173 0.000 1.092 120 W HN 0.437 nan 8.180 nan 0.000 0.586 121 T N -3.911 110.693 114.554 0.082 0.000 3.040 121 T HA 0.170 4.518 4.350 -0.003 0.000 0.252 121 T C 1.558 176.146 174.700 -0.188 0.000 1.064 121 T CA 0.658 62.740 62.100 -0.030 0.000 1.110 121 T CB 0.242 69.088 68.868 -0.036 0.000 0.921 121 T HN -0.202 nan 8.240 nan 0.000 0.480 122 K N 0.102 120.270 120.400 -0.386 0.000 2.735 122 K HA 0.286 4.604 4.320 -0.003 0.000 0.197 122 K C -0.274 176.113 176.600 -0.355 0.000 1.468 122 K CA 0.098 56.078 56.287 -0.513 0.000 1.109 122 K CB 0.380 32.220 32.500 -1.099 0.000 1.732 122 K HN 0.215 nan 8.250 nan 0.000 0.541 123 N N 1.287 119.783 118.700 -0.340 0.000 2.558 123 N HA 0.113 4.852 4.740 -0.003 0.000 0.285 123 N C 0.231 175.777 175.510 0.060 0.000 1.112 123 N CA 0.058 53.085 53.050 -0.039 0.000 0.857 123 N CB 1.691 40.288 38.487 0.183 0.000 1.376 123 N HN -0.141 nan 8.380 nan 0.000 0.526 124 R N 3.123 123.600 120.500 -0.038 0.000 2.193 124 R HA 0.139 4.477 4.340 -0.003 0.000 0.229 124 R C 0.964 177.197 176.300 -0.112 0.000 1.110 124 R CA 1.571 57.585 56.100 -0.144 0.000 0.988 124 R CB 0.047 30.171 30.300 -0.293 0.000 0.871 124 R HN 0.538 nan 8.270 nan 0.000 0.458 125 M N -0.539 119.061 119.600 -0.000 0.000 2.419 125 M HA 0.083 4.562 4.480 -0.003 0.000 0.252 125 M C -0.317 176.010 176.300 0.044 0.000 1.143 125 M CA -0.332 54.951 55.300 -0.028 0.000 0.985 125 M CB -0.506 32.091 32.600 -0.004 0.000 1.489 125 M HN 0.193 nan 8.290 nan 0.000 0.484 126 W N 1.991 123.309 121.300 0.030 0.000 2.170 126 W HA -0.028 4.630 4.660 -0.003 0.000 0.342 126 W C 1.071 177.617 176.519 0.045 0.000 1.294 126 W CA 0.810 58.212 57.345 0.095 0.000 1.246 126 W CB 0.751 30.371 29.460 0.268 0.000 1.156 126 W HN 0.316 nan 8.180 nan 0.000 0.572 127 R N 2.376 122.459 120.500 -0.695 0.000 2.437 127 R HA 0.104 4.442 4.340 -0.003 0.000 0.184 127 R C 0.441 176.595 176.300 -0.244 0.000 0.850 127 R CA 0.063 55.928 56.100 -0.393 0.000 1.073 127 R CB 0.187 30.200 30.300 -0.478 0.000 1.336 127 R HN 0.308 nan 8.270 nan 0.000 0.640 128 K N 1.053 121.096 120.400 -0.595 0.000 2.318 128 K HA 0.126 4.444 4.320 -0.003 0.000 0.243 128 K C 0.351 177.121 176.600 0.284 0.000 1.047 128 K CA 0.225 56.447 56.287 -0.109 0.000 0.937 128 K CB 0.609 33.005 32.500 -0.173 0.000 1.225 128 K HN 0.187 nan 8.250 nan 0.000 0.506 129 T N -0.936 113.765 114.554 0.246 0.000 2.715 129 T HA 0.143 4.492 4.350 -0.003 0.000 0.320 129 T C 0.763 175.648 174.700 0.308 0.000 1.046 129 T CA -0.332 61.909 62.100 0.234 0.000 0.983 129 T CB 0.412 69.326 68.868 0.076 0.000 1.183 129 T HN 0.357 nan 8.240 nan 0.000 0.522 130 R N 0.506 121.062 120.500 0.094 0.000 2.662 130 R HA 0.268 4.606 4.340 -0.003 0.000 0.396 130 R C 0.381 176.564 176.300 -0.195 0.000 1.096 130 R CA -0.255 55.812 56.100 -0.055 0.000 1.081 130 R CB -0.095 30.129 30.300 -0.127 0.000 1.382 130 R HN 0.848 nan 8.270 nan 0.000 0.580 131 S N 0.231 115.685 115.700 -0.410 0.000 2.580 131 S HA 0.236 4.704 4.470 -0.003 0.000 0.274 131 S C 0.743 174.949 174.600 -0.656 0.000 1.329 131 S CA -0.469 57.011 58.200 -1.199 0.000 1.036 131 S CB 1.302 63.871 63.200 -1.052 0.000 0.919 131 S HN 0.260 nan 8.310 nan 0.000 0.515 132 T N 0.736 114.894 114.554 -0.661 0.000 2.828 132 T HA 0.404 4.753 4.350 -0.003 0.000 0.290 132 T C -0.395 174.222 174.700 -0.139 0.000 1.019 132 T CA -0.897 61.083 62.100 -0.200 0.000 1.031 132 T CB 0.077 68.943 68.868 -0.003 0.000 1.001 132 T HN 0.702 nan 8.240 nan 0.000 0.531 133 N N 0.359 119.022 118.700 -0.062 0.000 2.296 133 N HA 0.498 5.236 4.740 -0.003 0.000 0.294 133 N C -0.601 174.900 175.510 -0.015 0.000 1.033 133 N CA -0.581 52.451 53.050 -0.030 0.000 0.839 133 N CB 2.150 40.598 38.487 -0.065 0.000 1.395 133 N HN 0.988 nan 8.380 nan 0.000 0.479 134 A N 0.381 123.205 122.820 0.007 0.000 2.498 134 A HA 0.471 4.789 4.320 -0.003 0.000 0.239 134 A C 1.333 178.916 177.584 -0.003 0.000 1.068 134 A CA 0.956 52.999 52.037 0.011 0.000 0.766 134 A CB -0.397 18.617 19.000 0.023 0.000 1.003 134 A HN 1.001 nan 8.150 nan 0.000 0.497 135 G N 0.323 109.121 108.800 -0.002 0.000 2.184 135 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.264 135 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.264 135 G C 0.439 175.327 174.900 -0.019 0.000 0.975 135 G CA 1.137 46.232 45.100 -0.008 0.000 0.642 135 G HN 2.010 nan 8.290 nan 0.000 0.536 136 T N -1.868 112.671 114.554 -0.025 0.000 2.853 136 T HA 0.583 4.932 4.350 -0.003 0.000 0.311 136 T C 1.372 176.057 174.700 -0.026 0.000 1.307 136 T CA 1.126 63.206 62.100 -0.033 0.000 1.019 136 T CB 1.112 69.943 68.868 -0.062 0.000 1.264 136 T HN 0.810 nan 8.240 nan 0.000 0.497 137 T N -0.514 114.028 114.554 -0.021 0.000 3.081 137 T HA 0.182 4.531 4.350 -0.003 0.000 0.255 137 T C 1.077 175.768 174.700 -0.015 0.000 1.113 137 T CA 0.021 62.113 62.100 -0.013 0.000 1.082 137 T CB -0.766 68.099 68.868 -0.004 0.000 0.939 137 T HN 0.565 nan 8.240 nan 0.000 0.506 138 c N 2.708 121.292 118.600 -0.025 0.000 2.662 138 c HA 0.453 5.021 4.570 -0.003 0.000 0.420 138 c C 0.533 174.616 174.090 -0.011 0.000 1.314 138 c CA -0.993 55.328 56.329 -0.013 0.000 1.963 138 c CB -0.876 41.603 42.510 -0.052 0.000 2.686 138 c HN 0.476 nan 8.230 nan 0.000 0.609 139 I N 2.825 123.432 120.570 0.061 0.000 2.441 139 I HA 0.666 4.834 4.170 -0.003 0.000 0.295 139 I C 0.575 176.814 176.117 0.203 0.000 0.994 139 I CA 0.671 62.009 61.300 0.063 0.000 1.144 139 I CB 0.619 38.598 38.000 -0.035 0.000 1.314 139 I HN 1.026 nan 8.210 nan 0.000 0.445 140 G N 4.245 113.115 108.800 0.117 0.000 2.650 140 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.686 140 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.686 140 G C -0.747 174.277 174.900 0.207 0.000 1.205 140 G CA -0.969 44.245 45.100 0.190 0.000 0.781 140 G HN 0.626 nan 8.290 nan 0.000 0.648 141 T N 1.279 115.932 114.554 0.164 0.000 2.863 141 T HA 0.514 4.863 4.350 -0.003 0.000 0.285 141 T C -0.453 174.309 174.700 0.102 0.000 1.009 141 T CA -0.394 61.802 62.100 0.160 0.000 0.989 141 T CB 1.824 70.711 68.868 0.033 0.000 1.004 141 T HN 0.730 nan 8.240 nan 0.000 0.455 142 D N 3.845 124.306 120.400 0.102 0.000 2.346 142 D HA 0.129 4.767 4.640 -0.003 0.000 0.260 142 D C -1.128 175.297 176.300 0.209 0.000 1.252 142 D CA -2.098 51.998 54.000 0.161 0.000 0.895 142 D CB 1.331 42.220 40.800 0.148 0.000 1.097 142 D HN 0.116 nan 8.370 nan 0.000 0.489 143 P HA -0.127 nan 4.420 nan 0.000 0.220 143 P C 0.741 178.348 177.300 0.510 0.000 1.148 143 P CA 0.637 63.859 63.100 0.205 0.000 0.803 143 P CB 0.378 32.053 31.700 -0.043 0.000 0.782 144 N N -0.321 118.735 118.700 0.592 0.000 2.362 144 N HA 0.004 4.742 4.740 -0.003 0.000 0.204 144 N C 0.931 176.684 175.510 0.404 0.000 1.166 144 N CA 0.140 53.535 53.050 0.575 0.000 0.831 144 N CB -0.230 38.532 38.487 0.458 0.000 1.008 144 N HN -0.098 nan 8.380 nan 0.000 0.472 145 R N -0.922 119.784 120.500 0.344 0.000 2.535 145 R HA 0.224 4.562 4.340 -0.003 0.000 0.323 145 R C 0.418 176.880 176.300 0.270 0.000 0.979 145 R CA -0.086 56.150 56.100 0.225 0.000 1.120 145 R CB -0.295 30.060 30.300 0.092 0.000 1.306 145 R HN 0.258 nan 8.270 nan 0.000 0.540 146 N N 0.055 118.949 118.700 0.324 0.000 2.230 146 N HA 0.105 4.843 4.740 -0.003 0.000 0.202 146 N C -0.643 174.855 175.510 -0.021 0.000 1.119 146 N CA -0.020 53.133 53.050 0.173 0.000 0.851 146 N CB 0.431 38.891 38.487 -0.046 0.000 0.990 146 N HN -0.105 nan 8.380 nan 0.000 0.497 147 F N 0.663 120.685 119.950 0.121 0.000 2.403 147 F HA 0.208 4.733 4.527 -0.003 0.000 0.326 147 F C 1.043 176.869 175.800 0.044 0.000 1.081 147 F CA -0.821 57.141 58.000 -0.063 0.000 1.041 147 F CB 0.718 39.681 39.000 -0.062 0.000 1.234 147 F HN -0.161 nan 8.300 nan 0.000 0.503 148 D N 2.192 122.638 120.400 0.076 0.000 2.671 148 D HA 0.314 4.952 4.640 -0.003 0.000 0.228 148 D C -0.819 175.687 176.300 0.343 0.000 1.102 148 D CA 0.307 54.409 54.000 0.170 0.000 1.044 148 D CB -0.255 40.614 40.800 0.114 0.000 1.113 148 D HN 0.508 nan 8.370 nan 0.000 0.480 149 A N 0.415 123.404 122.820 0.281 0.000 2.702 149 A HA 0.556 4.874 4.320 -0.003 0.000 0.305 149 A C 1.006 178.437 177.584 -0.255 0.000 1.213 149 A CA -0.246 51.840 52.037 0.080 0.000 0.745 149 A CB 0.686 19.903 19.000 0.363 0.000 1.161 149 A HN 0.268 nan 8.150 nan 0.000 0.445 150 G N 0.953 109.469 108.800 -0.474 0.000 2.341 150 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.292 150 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.292 150 G C 0.265 175.127 174.900 -0.063 0.000 1.021 150 G CA 0.590 45.465 45.100 -0.376 0.000 0.905 150 G HN 1.722 nan 8.290 nan 0.000 0.508 151 W N -0.997 120.236 121.300 -0.111 0.000 2.476 151 W HA 0.256 4.914 4.660 -0.003 0.000 0.338 151 W C 1.304 177.797 176.519 -0.042 0.000 1.328 151 W CA 0.705 58.020 57.345 -0.050 0.000 1.300 151 W CB -0.224 29.206 29.460 -0.051 0.000 1.252 151 W HN 0.969 nan 8.180 nan 0.000 0.568 152 c N 4.721 122.848 118.600 -0.789 0.000 4.326 152 c HA -0.321 4.247 4.570 -0.003 0.000 0.284 152 c C 2.182 176.017 174.090 -0.425 0.000 1.419 152 c CA 2.129 57.947 56.329 -0.853 0.000 1.920 152 c CB -2.522 39.019 42.510 -1.615 0.000 1.306 152 c HN 0.944 nan 8.230 nan 0.000 0.786 153 T N -4.110 110.300 114.554 -0.241 0.000 3.043 153 T HA 0.292 4.640 4.350 -0.003 0.000 0.263 153 T C 0.594 175.239 174.700 -0.092 0.000 1.094 153 T CA 1.512 63.533 62.100 -0.133 0.000 1.127 153 T CB 0.338 69.160 68.868 -0.076 0.000 0.905 153 T HN 0.920 nan 8.240 nan 0.000 0.490 154 T N -1.038 113.464 114.554 -0.086 0.000 2.957 154 T HA 0.478 4.827 4.350 -0.003 0.000 0.336 154 T C 0.450 175.131 174.700 -0.031 0.000 1.462 154 T CA 0.336 62.405 62.100 -0.051 0.000 1.073 154 T CB 0.898 69.734 68.868 -0.053 0.000 1.319 154 T HN 0.868 nan 8.240 nan 0.000 0.485 155 G N 1.353 110.158 108.800 0.010 0.000 2.168 155 G HA2 0.171 4.129 3.960 -0.003 0.000 0.257 155 G HA3 0.171 4.129 3.960 -0.003 0.000 0.257 155 G C 0.209 175.118 174.900 0.015 0.000 0.997 155 G CA 0.449 45.581 45.100 0.052 0.000 0.708 155 G HN 1.428 nan 8.290 nan 0.000 0.520 156 A N -1.357 121.446 122.820 -0.029 0.000 2.527 156 A HA 0.941 5.259 4.320 -0.003 0.000 0.293 156 A C -0.076 177.477 177.584 -0.051 0.000 1.117 156 A CA 0.510 52.514 52.037 -0.055 0.000 0.723 156 A CB 1.711 20.627 19.000 -0.140 0.000 1.313 156 A HN 1.577 nan 8.150 nan 0.000 0.411 157 S N -0.925 114.767 115.700 -0.014 0.000 2.537 157 S HA 0.547 5.016 4.470 -0.003 0.000 0.301 157 S C 0.857 175.520 174.600 0.105 0.000 1.092 157 S CA 0.319 58.538 58.200 0.032 0.000 1.048 157 S CB 1.168 64.403 63.200 0.059 0.000 1.053 157 S HN 1.414 nan 8.310 nan 0.000 0.501 158 T N -0.093 114.518 114.554 0.095 0.000 3.144 158 T HA 0.213 4.561 4.350 -0.003 0.000 0.249 158 T C -0.022 174.819 174.700 0.235 0.000 1.089 158 T CA -0.221 61.995 62.100 0.194 0.000 0.989 158 T CB -0.192 68.717 68.868 0.069 0.000 0.992 158 T HN 0.459 nan 8.240 nan 0.000 0.540 159 D N 1.887 122.343 120.400 0.094 0.000 2.280 159 D HA 0.333 4.971 4.640 -0.003 0.000 0.236 159 D C -1.976 174.028 176.300 -0.493 0.000 1.082 159 D CA -2.594 51.314 54.000 -0.154 0.000 0.834 159 D CB 2.292 43.044 40.800 -0.080 0.000 1.100 159 D HN -0.085 nan 8.370 nan 0.000 0.486 160 P HA -0.052 nan 4.420 nan 0.000 0.221 160 P C 1.007 178.073 177.300 -0.389 0.000 1.145 160 P CA 0.701 63.156 63.100 -1.075 0.000 0.795 160 P CB 0.234 31.503 31.700 -0.719 0.000 0.775 161 c N -1.529 116.927 118.600 -0.239 0.000 2.562 161 c HA 0.107 4.675 4.570 -0.003 0.000 0.266 161 c C 0.800 174.845 174.090 -0.075 0.000 1.382 161 c CA -0.047 56.218 56.329 -0.107 0.000 1.742 161 c CB -1.429 41.036 42.510 -0.075 0.000 1.812 161 c HN 0.207 nan 8.230 nan 0.000 0.559 162 D N 0.632 120.986 120.400 -0.077 0.000 2.229 162 D HA 0.142 4.780 4.640 -0.003 0.000 0.249 162 D C 0.947 177.223 176.300 -0.041 0.000 1.027 162 D CA -0.330 53.644 54.000 -0.042 0.000 0.923 162 D CB 0.552 41.344 40.800 -0.013 0.000 1.174 162 D HN 0.108 nan 8.370 nan 0.000 0.443 163 E N -0.186 119.965 120.200 -0.081 0.000 2.347 163 E HA -0.068 4.280 4.350 -0.003 0.000 0.196 163 E C 0.934 177.487 176.600 -0.078 0.000 1.008 163 E CA 0.835 57.151 56.400 -0.141 0.000 0.852 163 E CB 0.032 29.629 29.700 -0.171 0.000 0.783 163 E HN 0.515 nan 8.360 nan 0.000 0.505 164 T N -2.214 112.335 114.554 -0.010 0.000 3.248 164 T HA 0.050 4.398 4.350 -0.003 0.000 0.271 164 T C 0.260 175.009 174.700 0.080 0.000 1.005 164 T CA -0.694 61.422 62.100 0.027 0.000 0.902 164 T CB -0.631 68.243 68.868 0.011 0.000 1.102 164 T HN -0.078 nan 8.240 nan 0.000 0.548 165 Y N 2.485 122.764 120.300 -0.035 0.000 2.805 165 Y HA 0.160 4.708 4.550 -0.003 0.000 0.331 165 Y C 1.555 177.464 175.900 0.016 0.000 1.241 165 Y CA -1.417 56.672 58.100 -0.019 0.000 1.546 165 Y CB 0.238 38.690 38.460 -0.013 0.000 1.248 165 Y HN 0.556 nan 8.280 nan 0.000 0.559 166 c N 4.123 122.470 118.600 -0.421 0.000 2.626 166 c HA 0.669 5.237 4.570 -0.003 0.000 0.266 166 c C 1.058 174.954 174.090 -0.323 0.000 1.317 166 c CA 0.023 56.151 56.329 -0.335 0.000 1.716 166 c CB -1.520 40.702 42.510 -0.481 0.000 1.819 166 c HN 1.417 nan 8.230 nan 0.000 0.578 167 G N 0.984 109.068 108.800 -1.193 0.000 2.661 167 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.685 167 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.685 167 G C 0.474 175.252 174.900 -0.203 0.000 1.298 167 G CA 0.260 44.923 45.100 -0.729 0.000 0.855 167 G HN 1.168 nan 8.290 nan 0.000 0.560 168 S N -0.621 115.094 115.700 0.026 0.000 2.453 168 S HA 0.551 5.020 4.470 -0.003 0.000 0.231 168 S C 1.130 175.759 174.600 0.049 0.000 1.005 168 S CA 1.850 60.132 58.200 0.137 0.000 0.949 168 S CB 0.075 63.328 63.200 0.088 0.000 0.774 168 S HN 2.525 nan 8.310 nan 0.000 0.510 169 A N -0.012 122.708 122.820 -0.167 0.000 2.567 169 A HA 0.732 5.051 4.320 -0.003 0.000 0.291 169 A C -0.564 176.437 177.584 -0.971 0.000 1.048 169 A CA -0.573 50.987 52.037 -0.794 0.000 0.661 169 A CB -0.021 18.664 19.000 -0.525 0.000 1.288 169 A HN 1.083 nan 8.150 nan 0.000 0.424 170 A N 0.426 122.275 122.820 -1.618 0.000 2.567 170 A HA 0.467 4.785 4.320 -0.003 0.000 0.240 170 A C 0.711 177.937 177.584 -0.597 0.000 1.053 170 A CA 1.330 52.744 52.037 -1.038 0.000 0.755 170 A CB -0.806 17.696 19.000 -0.830 0.000 0.978 170 A HN 1.509 nan 8.150 nan 0.000 0.507 171 E N 0.816 120.703 120.200 -0.521 0.000 2.791 171 E HA -0.253 4.096 4.350 -0.003 0.000 0.271 171 E C 1.202 177.603 176.600 -0.332 0.000 1.044 171 E CA 0.747 56.858 56.400 -0.481 0.000 0.814 171 E CB -2.000 27.421 29.700 -0.465 0.000 1.400 171 E HN 1.082 nan 8.360 nan 0.000 0.423 172 S N -0.559 114.967 115.700 -0.290 0.000 2.447 172 S HA -0.109 4.359 4.470 -0.003 0.000 0.233 172 S C 0.800 175.317 174.600 -0.139 0.000 1.006 172 S CA 0.594 58.680 58.200 -0.190 0.000 0.957 172 S CB 0.224 63.331 63.200 -0.154 0.000 0.773 172 S HN 0.180 nan 8.310 nan 0.000 0.507 173 E N 1.673 121.772 120.200 -0.169 0.000 2.283 173 E HA 0.289 4.637 4.350 -0.003 0.000 0.278 173 E C 0.506 177.034 176.600 -0.120 0.000 1.027 173 E CA -0.243 56.083 56.400 -0.122 0.000 0.843 173 E CB 1.011 30.630 29.700 -0.135 0.000 1.062 173 E HN 0.366 nan 8.360 nan 0.000 0.401 174 K N 1.879 122.253 120.400 -0.043 0.000 2.103 174 K HA -0.206 4.113 4.320 -0.003 0.000 0.207 174 K C 1.384 177.938 176.600 -0.077 0.000 1.048 174 K CA 1.470 57.732 56.287 -0.042 0.000 0.930 174 K CB 0.155 32.664 32.500 0.014 0.000 0.716 174 K HN 0.334 nan 8.250 nan 0.000 0.444 175 E N -0.215 119.933 120.200 -0.087 0.000 2.072 175 E HA -0.135 4.213 4.350 -0.003 0.000 0.191 175 E C 2.124 178.639 176.600 -0.142 0.000 0.985 175 E CA 1.866 58.203 56.400 -0.105 0.000 0.801 175 E CB -0.336 29.291 29.700 -0.121 0.000 0.750 175 E HN 0.443 nan 8.360 nan 0.000 0.452 176 T N -0.651 113.761 114.554 -0.237 0.000 2.857 176 T HA -0.116 4.232 4.350 -0.003 0.000 0.266 176 T C 1.902 176.352 174.700 -0.418 0.000 1.048 176 T CA 1.269 63.127 62.100 -0.403 0.000 1.139 176 T CB -0.167 68.250 68.868 -0.751 0.000 0.874 176 T HN 0.013 nan 8.240 nan 0.000 0.455 177 K N 2.162 122.367 120.400 -0.324 0.000 2.063 177 K HA 0.072 4.390 4.320 -0.003 0.000 0.208 177 K C 2.469 178.993 176.600 -0.127 0.000 1.048 177 K CA 1.446 57.587 56.287 -0.244 0.000 0.928 177 K CB -0.908 31.485 32.500 -0.178 0.000 0.713 177 K HN 0.389 nan 8.250 nan 0.000 0.442 178 A N 0.949 123.725 122.820 -0.073 0.000 1.902 178 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 178 A C 2.235 179.867 177.584 0.079 0.000 1.181 178 A CA 1.606 53.647 52.037 0.006 0.000 0.623 178 A CB -0.729 18.273 19.000 0.003 0.000 0.818 178 A HN 0.448 nan 8.150 nan 0.000 0.443 179 L N -0.786 120.486 121.223 0.082 0.000 2.027 179 L HA -0.081 4.257 4.340 -0.003 0.000 0.206 179 L C 2.792 179.762 176.870 0.167 0.000 1.074 179 L CA 1.535 56.493 54.840 0.198 0.000 0.745 179 L CB -0.361 41.885 42.059 0.312 0.000 0.898 179 L HN 0.364 nan 8.230 nan 0.000 0.433 180 A N -0.488 122.342 122.820 0.017 0.000 1.902 180 A HA -0.246 4.072 4.320 -0.003 0.000 0.217 180 A C 1.898 179.547 177.584 0.108 0.000 1.181 180 A CA 1.949 53.919 52.037 -0.111 0.000 0.623 180 A CB -0.738 17.928 19.000 -0.556 0.000 0.818 180 A HN 0.508 nan 8.150 nan 0.000 0.443 181 D N -1.135 119.299 120.400 0.057 0.000 2.123 181 D HA -0.141 4.497 4.640 -0.003 0.000 0.196 181 D C 1.607 177.972 176.300 0.108 0.000 0.992 181 D CA 1.305 55.351 54.000 0.076 0.000 0.833 181 D CB -0.414 40.416 40.800 0.050 0.000 0.954 181 D HN 0.479 nan 8.370 nan 0.000 0.455 182 F N 1.145 121.112 119.950 0.029 0.000 2.102 182 F HA -0.095 4.430 4.527 -0.003 0.000 0.298 182 F C 2.190 177.987 175.800 -0.005 0.000 1.105 182 F CA 1.129 59.138 58.000 0.014 0.000 1.239 182 F CB -0.180 38.843 39.000 0.038 0.000 0.991 182 F HN -0.120 nan 8.300 nan 0.000 0.474 183 I N 0.062 120.686 120.570 0.090 0.000 2.252 183 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 183 I C 2.511 178.606 176.117 -0.036 0.000 1.102 183 I CA 1.230 62.523 61.300 -0.012 0.000 1.385 183 I CB -0.544 37.516 38.000 0.100 0.000 1.064 183 I HN 0.097 nan 8.210 nan 0.000 0.414 184 R N 0.744 121.299 120.500 0.091 0.000 2.127 184 R HA -0.148 4.191 4.340 -0.003 0.000 0.238 184 R C 1.699 177.966 176.300 -0.056 0.000 1.134 184 R CA 1.273 57.401 56.100 0.046 0.000 0.975 184 R CB -0.315 30.064 30.300 0.131 0.000 0.865 184 R HN 0.408 nan 8.270 nan 0.000 0.447 185 N N 0.312 118.937 118.700 -0.125 0.000 2.463 185 N HA -0.021 4.717 4.740 -0.003 0.000 0.181 185 N C -0.380 174.998 175.510 -0.221 0.000 1.078 185 N CA 0.625 53.577 53.050 -0.164 0.000 0.902 185 N CB 0.196 38.574 38.487 -0.182 0.000 0.970 185 N HN 0.152 nan 8.380 nan 0.000 0.451 186 N N 0.021 118.555 118.700 -0.276 0.000 2.576 186 N HA 0.030 4.768 4.740 -0.003 0.000 0.269 186 N C 0.254 175.707 175.510 -0.096 0.000 1.058 186 N CA 0.109 53.023 53.050 -0.227 0.000 0.860 186 N CB 1.738 39.967 38.487 -0.431 0.000 1.249 186 N HN -0.005 nan 8.380 nan 0.000 0.525 187 S N 0.992 116.678 115.700 -0.023 0.000 2.408 187 S HA -0.368 4.100 4.470 -0.003 0.000 0.255 187 S C 1.524 176.139 174.600 0.025 0.000 1.360 187 S CA 2.407 60.605 58.200 -0.005 0.000 1.631 187 S CB -1.280 61.916 63.200 -0.006 0.000 2.214 187 S HN 0.652 nan 8.310 nan 0.000 0.732 188 S N 1.006 116.736 115.700 0.050 0.000 2.499 188 S HA 0.451 4.919 4.470 -0.003 0.000 0.225 188 S C 0.660 175.340 174.600 0.132 0.000 1.050 188 S CA 0.068 58.324 58.200 0.093 0.000 0.928 188 S CB -0.377 62.903 63.200 0.133 0.000 0.803 188 S HN 0.652 nan 8.310 nan 0.000 0.506 189 I N 2.959 123.620 120.570 0.152 0.000 2.436 189 I HA 0.200 4.368 4.170 -0.003 0.000 0.289 189 I C 0.905 177.122 176.117 0.167 0.000 1.083 189 I CA -0.374 61.055 61.300 0.216 0.000 1.372 189 I CB 0.928 39.077 38.000 0.249 0.000 1.408 189 I HN 0.103 nan 8.210 nan 0.000 0.516 190 K N 5.054 125.570 120.400 0.193 0.000 2.354 190 K HA 0.410 4.729 4.320 -0.003 0.000 0.194 190 K C 0.164 176.949 176.600 0.308 0.000 1.045 190 K CA 0.214 56.625 56.287 0.207 0.000 1.026 190 K CB 0.853 33.463 32.500 0.183 0.000 0.866 190 K HN 0.642 nan 8.250 nan 0.000 0.530 191 A N 0.550 123.562 122.820 0.321 0.000 2.549 191 A HA 0.592 4.911 4.320 -0.003 0.000 0.297 191 A C -2.037 175.813 177.584 0.443 0.000 1.061 191 A CA -0.654 51.620 52.037 0.394 0.000 0.690 191 A CB 1.213 20.447 19.000 0.389 0.000 1.287 191 A HN 0.141 nan 8.150 nan 0.000 0.402 192 Y N 1.796 122.286 120.300 0.317 0.000 2.331 192 Y HA 0.714 5.263 4.550 -0.003 0.000 0.334 192 Y C -1.534 174.587 175.900 0.368 0.000 0.960 192 Y CA -0.888 57.422 58.100 0.349 0.000 1.130 192 Y CB 1.376 39.979 38.460 0.238 0.000 1.164 192 Y HN 0.597 nan 8.280 nan 0.000 0.458 193 L N 6.153 127.228 121.223 -0.247 0.000 2.381 193 L HA 0.550 4.888 4.340 -0.003 0.000 0.274 193 L C -0.457 176.208 176.870 -0.341 0.000 0.988 193 L CA -0.802 53.977 54.840 -0.101 0.000 0.824 193 L CB 2.219 44.297 42.059 0.032 0.000 1.263 193 L HN 0.636 nan 8.230 nan 0.000 0.410 194 T N 4.285 118.748 114.554 -0.151 0.000 2.840 194 T HA 0.586 4.934 4.350 -0.003 0.000 0.287 194 T C -0.588 174.211 174.700 0.165 0.000 0.991 194 T CA -0.447 61.602 62.100 -0.085 0.000 0.964 194 T CB 0.616 69.416 68.868 -0.113 0.000 0.954 194 T HN 0.236 nan 8.240 nan 0.000 0.438 195 I N 6.263 126.904 120.570 0.119 0.000 2.321 195 I HA 0.436 4.604 4.170 -0.003 0.000 0.291 195 I C 0.670 176.885 176.117 0.165 0.000 0.998 195 I CA -0.496 60.909 61.300 0.175 0.000 1.227 195 I CB 0.717 38.779 38.000 0.104 0.000 1.368 195 I HN 0.706 nan 8.210 nan 0.000 0.466 196 H N 3.331 122.498 119.070 0.162 0.000 2.869 196 H HA 0.702 5.256 4.556 -0.003 0.000 0.342 196 H C -0.381 175.096 175.328 0.249 0.000 1.250 196 H CA -0.653 55.522 56.048 0.210 0.000 1.217 196 H CB 2.642 32.517 29.762 0.190 0.000 1.917 196 H HN 0.627 nan 8.280 nan 0.000 0.586 197 S N -0.068 115.903 115.700 0.451 0.000 2.607 197 S HA 0.505 4.973 4.470 -0.003 0.000 0.273 197 S C -1.368 173.473 174.600 0.401 0.000 1.148 197 S CA -0.872 57.560 58.200 0.388 0.000 0.833 197 S CB 1.786 65.239 63.200 0.421 0.000 1.130 197 S HN 0.620 nan 8.310 nan 0.000 0.470 198 Y N -1.363 118.996 120.300 0.098 0.000 2.675 198 Y HA 0.922 5.470 4.550 -0.003 0.000 0.328 198 Y C 0.820 176.679 175.900 -0.068 0.000 1.092 198 Y CA -0.801 57.291 58.100 -0.013 0.000 1.190 198 Y CB 1.039 39.421 38.460 -0.130 0.000 1.350 198 Y HN 0.795 nan 8.280 nan 0.000 0.525 199 S N -1.793 113.913 115.700 0.010 0.000 4.504 199 S HA -0.144 4.324 4.470 -0.003 0.000 0.075 199 S C -0.535 173.930 174.600 -0.226 0.000 0.897 199 S CA 0.026 58.162 58.200 -0.107 0.000 0.915 199 S CB -1.138 61.926 63.200 -0.226 0.000 0.495 199 S HN 0.797 nan 8.310 nan 0.000 0.786 200 Q N 0.157 119.717 119.800 -0.400 0.000 2.449 200 Q HA -0.141 4.197 4.340 -0.003 0.000 0.351 200 Q C -0.621 174.832 176.000 -0.912 0.000 1.456 200 Q CA 1.162 56.298 55.803 -1.111 0.000 0.951 200 Q CB -1.100 27.144 28.738 -0.824 0.000 1.153 200 Q HN 0.657 nan 8.270 nan 0.000 0.341 201 M N 0.970 120.256 119.600 -0.523 0.000 2.593 201 M HA 0.633 5.111 4.480 -0.003 0.000 0.290 201 M C -0.605 175.716 176.300 0.035 0.000 1.244 201 M CA -0.807 54.424 55.300 -0.115 0.000 0.857 201 M CB 2.162 34.697 32.600 -0.108 0.000 1.738 201 M HN 0.176 nan 8.290 nan 0.000 0.461 202 I N 3.145 123.723 120.570 0.014 0.000 2.382 202 I HA 0.440 4.608 4.170 -0.003 0.000 0.286 202 I C -1.126 174.985 176.117 -0.011 0.000 1.002 202 I CA -0.563 60.604 61.300 -0.221 0.000 1.135 202 I CB 1.191 38.925 38.000 -0.444 0.000 1.288 202 I HN 0.474 nan 8.210 nan 0.000 0.448 203 L N 7.045 128.264 121.223 -0.007 0.000 2.334 203 L HA 0.572 4.910 4.340 -0.003 0.000 0.275 203 L C -0.736 176.213 176.870 0.132 0.000 1.036 203 L CA -0.897 53.928 54.840 -0.025 0.000 0.807 203 L CB 1.189 43.190 42.059 -0.095 0.000 1.231 203 L HN 0.481 nan 8.230 nan 0.000 0.438 204 Y N 0.513 120.818 120.300 0.009 0.000 2.634 204 Y HA 0.766 5.314 4.550 -0.003 0.000 0.340 204 Y C -2.912 172.819 175.900 -0.282 0.000 1.058 204 Y CA -3.589 54.410 58.100 -0.168 0.000 1.081 204 Y CB 0.208 38.530 38.460 -0.230 0.000 1.295 204 Y HN 0.282 nan 8.280 nan 0.000 0.487 205 P HA 0.079 nan 4.420 nan 0.000 0.269 205 P C -1.409 175.608 177.300 -0.472 0.000 1.217 205 P CA 0.466 63.204 63.100 -0.602 0.000 0.783 205 P CB 0.288 31.221 31.700 -1.279 0.000 0.898 206 Y N -0.409 119.697 120.300 -0.322 0.000 2.496 206 Y HA 0.305 4.853 4.550 -0.003 0.000 0.331 206 Y C 1.655 177.323 175.900 -0.388 0.000 1.140 206 Y CA 0.258 58.099 58.100 -0.433 0.000 1.166 206 Y CB 1.621 39.699 38.460 -0.636 0.000 1.249 206 Y HN 0.253 nan 8.280 nan 0.000 0.479 207 S N -0.120 115.483 115.700 -0.161 0.000 2.514 207 S HA -0.068 4.401 4.470 -0.003 0.000 0.223 207 S C 1.264 175.783 174.600 -0.135 0.000 1.046 207 S CA 0.023 58.133 58.200 -0.151 0.000 0.914 207 S CB -0.083 63.078 63.200 -0.066 0.000 0.807 207 S HN 0.770 nan 8.310 nan 0.000 0.497 208 Y N 1.570 121.857 120.300 -0.023 0.000 2.583 208 Y HA 0.488 5.036 4.550 -0.003 0.000 0.293 208 Y C 0.225 176.031 175.900 -0.157 0.000 1.157 208 Y CA -0.169 57.888 58.100 -0.071 0.000 1.315 208 Y CB -0.221 38.239 38.460 -0.000 0.000 1.021 208 Y HN 0.035 nan 8.280 nan 0.000 0.536 209 D N -2.171 118.046 120.400 -0.305 0.000 2.622 209 D HA 0.174 4.812 4.640 -0.003 0.000 0.255 209 D C -0.606 175.498 176.300 -0.326 0.000 1.246 209 D CA -1.033 52.806 54.000 -0.268 0.000 0.795 209 D CB 0.378 41.092 40.800 -0.143 0.000 1.369 209 D HN -0.064 nan 8.370 nan 0.000 0.425 210 Y N 0.428 120.655 120.300 -0.122 0.000 2.546 210 Y HA 0.053 4.601 4.550 -0.003 0.000 0.287 210 Y C 1.077 176.930 175.900 -0.079 0.000 1.158 210 Y CA 0.142 58.179 58.100 -0.105 0.000 1.307 210 Y CB 0.178 38.581 38.460 -0.095 0.000 1.036 210 Y HN 0.185 nan 8.280 nan 0.000 0.532 211 K N 0.966 121.381 120.400 0.026 0.000 2.336 211 K HA 0.211 4.530 4.320 -0.003 0.000 0.262 211 K C -0.790 175.869 176.600 0.099 0.000 0.992 211 K CA -0.030 56.267 56.287 0.017 0.000 0.927 211 K CB 0.558 33.014 32.500 -0.073 0.000 0.956 211 K HN 0.093 nan 8.250 nan 0.000 0.495 212 L N 1.935 123.231 121.223 0.123 0.000 2.331 212 L HA 0.461 4.799 4.340 -0.003 0.000 0.275 212 L C -1.989 174.988 176.870 0.179 0.000 1.022 212 L CA -2.737 52.189 54.840 0.142 0.000 0.812 212 L CB 1.562 43.674 42.059 0.088 0.000 1.257 212 L HN 0.719 nan 8.230 nan 0.000 0.435 213 P HA -0.015 nan 4.420 nan 0.000 0.272 213 P C 0.238 177.568 177.300 0.050 0.000 1.223 213 P CA -0.211 62.847 63.100 -0.069 0.000 0.784 213 P CB 0.871 32.167 31.700 -0.673 0.000 0.923 214 E N 3.311 123.599 120.200 0.147 0.000 2.130 214 E HA -0.233 4.115 4.350 -0.003 0.000 0.196 214 E C 0.506 177.137 176.600 0.052 0.000 0.998 214 E CA 1.839 58.300 56.400 0.101 0.000 0.806 214 E CB -0.404 29.360 29.700 0.108 0.000 0.738 214 E HN 0.709 nan 8.360 nan 0.000 0.459 215 N N -0.189 118.534 118.700 0.038 0.000 2.453 215 N HA 0.034 4.772 4.740 -0.003 0.000 0.270 215 N C 0.806 176.266 175.510 -0.083 0.000 1.195 215 N CA 0.265 53.306 53.050 -0.014 0.000 0.902 215 N CB -0.278 38.192 38.487 -0.029 0.000 1.186 215 N HN 0.162 nan 8.380 nan 0.000 0.510 216 N N 0.598 119.253 118.700 -0.075 0.000 2.309 216 N HA -0.182 4.556 4.740 -0.003 0.000 0.182 216 N C 1.776 177.213 175.510 -0.122 0.000 1.018 216 N CA 0.996 53.975 53.050 -0.119 0.000 0.876 216 N CB -0.013 38.484 38.487 0.016 0.000 0.972 216 N HN 0.309 nan 8.380 nan 0.000 0.434 217 A N 0.807 123.599 122.820 -0.047 0.000 1.902 217 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 217 A C 2.212 179.766 177.584 -0.051 0.000 1.181 217 A CA 1.544 53.568 52.037 -0.022 0.000 0.623 217 A CB -0.884 18.123 19.000 0.011 0.000 0.818 217 A HN 0.575 nan 8.150 nan 0.000 0.443 218 E N -0.095 120.076 120.200 -0.048 0.000 2.051 218 E HA -0.157 4.192 4.350 -0.003 0.000 0.192 218 E C 1.956 178.488 176.600 -0.113 0.000 0.991 218 E CA 1.104 57.485 56.400 -0.031 0.000 0.799 218 E CB -0.214 29.516 29.700 0.051 0.000 0.748 218 E HN 0.619 nan 8.360 nan 0.000 0.449 219 L N 1.167 122.255 121.223 -0.224 0.000 2.083 219 L HA -0.188 4.150 4.340 -0.003 0.000 0.209 219 L C 2.712 179.297 176.870 -0.476 0.000 1.083 219 L CA 1.065 55.678 54.840 -0.379 0.000 0.752 219 L CB -0.670 40.905 42.059 -0.807 0.000 0.899 219 L HN 0.317 nan 8.230 nan 0.000 0.433 220 N N 0.347 118.774 118.700 -0.455 0.000 2.120 220 N HA -0.192 4.546 4.740 -0.003 0.000 0.188 220 N C 1.559 177.021 175.510 -0.080 0.000 1.024 220 N CA 1.316 54.308 53.050 -0.097 0.000 0.852 220 N CB 0.024 38.575 38.487 0.107 0.000 1.003 220 N HN 0.342 nan 8.380 nan 0.000 0.424 221 N N 1.265 119.904 118.700 -0.101 0.000 2.166 221 N HA -0.133 4.605 4.740 -0.003 0.000 0.186 221 N C 1.721 177.108 175.510 -0.206 0.000 1.019 221 N CA 0.425 53.409 53.050 -0.111 0.000 0.856 221 N CB -0.513 37.941 38.487 -0.055 0.000 0.993 221 N HN 0.260 nan 8.380 nan 0.000 0.426 222 L N 1.061 122.137 121.223 -0.245 0.000 2.056 222 L HA 0.045 4.383 4.340 -0.003 0.000 0.207 222 L C 2.045 178.702 176.870 -0.355 0.000 1.078 222 L CA 1.449 56.101 54.840 -0.314 0.000 0.749 222 L CB -1.021 40.858 42.059 -0.301 0.000 0.901 222 L HN 0.109 nan 8.230 nan 0.000 0.433 223 A N -0.541 122.073 122.820 -0.344 0.000 1.898 223 A HA -0.249 4.069 4.320 -0.003 0.000 0.216 223 A C 2.449 179.556 177.584 -0.794 0.000 1.181 223 A CA 1.852 53.597 52.037 -0.488 0.000 0.620 223 A CB -0.608 18.304 19.000 -0.147 0.000 0.819 223 A HN 0.503 nan 8.150 nan 0.000 0.442 224 K N -0.228 119.595 120.400 -0.962 0.000 2.057 224 K HA -0.097 4.221 4.320 -0.003 0.000 0.207 224 K C 2.084 178.360 176.600 -0.540 0.000 1.049 224 K CA 1.325 57.029 56.287 -0.973 0.000 0.931 224 K CB -0.328 31.871 32.500 -0.502 0.000 0.714 224 K HN 0.353 nan 8.250 nan 0.000 0.440 225 A N 0.869 123.400 122.820 -0.481 0.000 1.930 225 A HA -0.026 4.292 4.320 -0.003 0.000 0.217 225 A C 2.308 179.418 177.584 -0.790 0.000 1.175 225 A CA 1.620 53.322 52.037 -0.559 0.000 0.627 225 A CB -0.721 17.970 19.000 -0.516 0.000 0.815 225 A HN 0.478 nan 8.150 nan 0.000 0.443 226 A N 0.037 122.432 122.820 -0.709 0.000 1.933 226 A HA -0.000 4.318 4.320 -0.003 0.000 0.218 226 A C 2.323 179.652 177.584 -0.425 0.000 1.175 226 A CA 2.142 53.844 52.037 -0.558 0.000 0.628 226 A CB -1.172 17.592 19.000 -0.392 0.000 0.814 226 A HN 1.141 nan 8.150 nan 0.000 0.444 227 V N -1.561 118.109 119.914 -0.406 0.000 2.453 227 V HA -0.171 3.947 4.120 -0.003 0.000 0.247 227 V C 2.197 178.160 176.094 -0.220 0.000 1.048 227 V CA 2.345 64.473 62.300 -0.287 0.000 1.049 227 V CB -0.917 30.826 31.823 -0.133 0.000 0.672 227 V HN 0.552 nan 8.190 nan 0.000 0.457 228 K N 0.671 120.927 120.400 -0.240 0.000 2.032 228 K HA -0.293 4.025 4.320 -0.003 0.000 0.209 228 K C 2.281 178.772 176.600 -0.181 0.000 1.048 228 K CA 2.234 58.416 56.287 -0.175 0.000 0.927 228 K CB -0.217 32.173 32.500 -0.183 0.000 0.712 228 K HN 0.592 nan 8.250 nan 0.000 0.441 229 E N 1.074 121.115 120.200 -0.264 0.000 2.077 229 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 229 E C 1.995 178.503 176.600 -0.152 0.000 0.989 229 E CA 1.099 57.378 56.400 -0.202 0.000 0.800 229 E CB -0.296 29.250 29.700 -0.257 0.000 0.746 229 E HN 0.402 nan 8.360 nan 0.000 0.452 230 L N -0.209 120.898 121.223 -0.193 0.000 2.042 230 L HA -0.146 4.192 4.340 -0.003 0.000 0.210 230 L C 2.214 179.008 176.870 -0.127 0.000 1.076 230 L CA 1.710 56.438 54.840 -0.187 0.000 0.749 230 L CB -0.394 41.457 42.059 -0.347 0.000 0.893 230 L HN 0.281 nan 8.230 nan 0.000 0.432 231 A N -0.838 121.921 122.820 -0.102 0.000 2.121 231 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 231 A C 2.266 179.825 177.584 -0.041 0.000 1.154 231 A CA 1.641 53.657 52.037 -0.035 0.000 0.679 231 A CB -1.010 17.983 19.000 -0.012 0.000 0.795 231 A HN 0.646 nan 8.150 nan 0.000 0.458 232 T N -2.323 112.187 114.554 -0.073 0.000 2.915 232 T HA -0.099 4.249 4.350 -0.003 0.000 0.269 232 T C 1.653 176.287 174.700 -0.110 0.000 1.071 232 T CA 1.430 63.487 62.100 -0.071 0.000 1.132 232 T CB -0.285 68.542 68.868 -0.068 0.000 0.878 232 T HN 0.188 nan 8.240 nan 0.000 0.479 233 L N -0.485 120.623 121.223 -0.191 0.000 2.084 233 L HA 0.272 4.610 4.340 -0.003 0.000 0.202 233 L C 1.313 177.908 176.870 -0.458 0.000 1.074 233 L CA 1.480 56.066 54.840 -0.425 0.000 0.757 233 L CB -0.380 41.290 42.059 -0.649 0.000 0.918 233 L HN 0.291 nan 8.230 nan 0.000 0.444 234 Y N -1.208 119.101 120.300 0.016 0.000 2.563 234 Y HA 0.508 5.056 4.550 -0.003 0.000 0.250 234 Y C 1.520 177.435 175.900 0.026 0.000 1.126 234 Y CA -0.306 57.807 58.100 0.022 0.000 1.231 234 Y CB 0.213 38.688 38.460 0.023 0.000 1.288 234 Y HN 0.166 nan 8.280 nan 0.000 0.537 235 G N 0.427 109.306 108.800 0.131 0.000 2.157 235 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.248 235 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.248 235 G C 0.219 175.185 174.900 0.111 0.000 0.979 235 G CA 0.325 45.483 45.100 0.097 0.000 0.650 235 G HN 0.225 nan 8.290 nan 0.000 0.529 236 T N 2.127 116.770 114.554 0.148 0.000 2.853 236 T HA 0.383 4.731 4.350 -0.003 0.000 0.298 236 T C 0.460 175.279 174.700 0.198 0.000 0.978 236 T CA 0.356 62.564 62.100 0.179 0.000 1.152 236 T CB 0.965 69.976 68.868 0.239 0.000 0.914 236 T HN 0.240 nan 8.240 nan 0.000 0.539 237 K N 3.390 123.905 120.400 0.191 0.000 2.234 237 K HA 0.299 4.617 4.320 -0.003 0.000 0.277 237 K C -0.975 175.786 176.600 0.269 0.000 1.038 237 K CA -0.490 55.910 56.287 0.187 0.000 0.888 237 K CB 0.979 33.541 32.500 0.103 0.000 1.091 237 K HN 0.504 nan 8.250 nan 0.000 0.467 238 Y N 0.589 120.910 120.300 0.035 0.000 2.457 238 Y HA 0.191 4.739 4.550 -0.003 0.000 0.333 238 Y C 1.119 177.059 175.900 0.066 0.000 1.119 238 Y CA -0.625 57.497 58.100 0.036 0.000 1.143 238 Y CB 1.668 40.137 38.460 0.014 0.000 1.230 238 Y HN 0.585 nan 8.280 nan 0.000 0.469 239 T N -0.403 114.239 114.554 0.147 0.000 2.938 239 T HA 0.795 5.143 4.350 -0.003 0.000 0.285 239 T C -1.279 173.523 174.700 0.171 0.000 1.028 239 T CA -0.631 61.528 62.100 0.098 0.000 1.005 239 T CB 1.832 70.670 68.868 -0.049 0.000 1.157 239 T HN 0.572 nan 8.240 nan 0.000 0.550 240 Y N -2.550 117.744 120.300 -0.010 0.000 2.656 240 Y HA 0.810 5.359 4.550 -0.003 0.000 0.334 240 Y C -0.317 175.564 175.900 -0.031 0.000 1.179 240 Y CA -0.779 57.313 58.100 -0.013 0.000 1.050 240 Y CB 1.035 39.513 38.460 0.030 0.000 1.308 240 Y HN 1.268 nan 8.280 nan 0.000 0.456 241 G N 0.037 108.839 108.800 0.002 0.000 2.341 241 G HA2 0.393 4.351 3.960 -0.003 0.000 0.293 241 G HA3 0.393 4.351 3.960 -0.003 0.000 0.293 241 G C -3.591 170.786 174.900 -0.871 0.000 1.298 241 G CA -1.201 43.733 45.100 -0.277 0.000 0.868 241 G HN 0.496 nan 8.290 nan 0.000 0.540 242 P HA 0.227 nan 4.420 nan 0.000 0.268 242 P C 1.246 178.297 177.300 -0.415 0.000 1.205 242 P CA 0.728 63.378 63.100 -0.750 0.000 0.771 242 P CB 0.914 32.404 31.700 -0.350 0.000 0.858 243 G N 2.771 111.364 108.800 -0.345 0.000 2.469 243 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.219 243 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.219 243 G C 1.514 176.308 174.900 -0.177 0.000 1.150 243 G CA 0.964 45.932 45.100 -0.219 0.000 0.763 243 G HN 0.554 nan 8.290 nan 0.000 0.561 244 A N 0.439 123.134 122.820 -0.210 0.000 1.933 244 A HA -0.018 4.300 4.320 -0.003 0.000 0.218 244 A C 2.591 180.105 177.584 -0.116 0.000 1.175 244 A CA 2.766 54.636 52.037 -0.280 0.000 0.628 244 A CB -0.790 17.905 19.000 -0.508 0.000 0.814 244 A HN 0.598 nan 8.150 nan 0.000 0.444 245 T N -5.198 109.345 114.554 -0.018 0.000 3.037 245 T HA 0.047 4.395 4.350 -0.003 0.000 0.251 245 T C 1.548 176.237 174.700 -0.019 0.000 1.079 245 T CA 1.362 63.492 62.100 0.051 0.000 1.067 245 T CB -0.121 68.771 68.868 0.039 0.000 0.948 245 T HN 0.239 nan 8.240 nan 0.000 0.496 246 T N 1.309 115.815 114.554 -0.078 0.000 3.009 246 T HA 0.402 4.750 4.350 -0.003 0.000 0.258 246 T C 1.519 176.185 174.700 -0.057 0.000 1.063 246 T CA 0.449 62.493 62.100 -0.093 0.000 1.139 246 T CB 0.021 68.801 68.868 -0.147 0.000 0.890 246 T HN 0.352 nan 8.240 nan 0.000 0.471 247 I N -2.357 118.191 120.570 -0.036 0.000 4.083 247 I HA 0.371 4.539 4.170 -0.003 0.000 0.240 247 I C -0.464 175.744 176.117 0.151 0.000 1.088 247 I CA -0.304 61.004 61.300 0.013 0.000 1.651 247 I CB 0.761 38.750 38.000 -0.018 0.000 1.573 247 I HN 0.060 nan 8.210 nan 0.000 0.451 248 Y N 0.231 120.485 120.300 -0.076 0.000 2.661 248 Y HA 0.266 4.815 4.550 -0.003 0.000 0.339 248 Y C -2.813 173.017 175.900 -0.117 0.000 1.186 248 Y CA -1.770 56.290 58.100 -0.067 0.000 1.137 248 Y CB 1.027 39.459 38.460 -0.047 0.000 1.354 248 Y HN -0.081 nan 8.280 nan 0.000 0.469 249 P HA 0.380 nan 4.420 nan 0.000 0.263 249 P C -1.505 175.726 177.300 -0.115 0.000 1.195 249 P CA 0.538 63.403 63.100 -0.393 0.000 0.762 249 P CB 0.386 31.721 31.700 -0.608 0.000 0.799 250 A N 3.124 125.910 122.820 -0.057 0.000 2.530 250 A HA 0.651 4.969 4.320 -0.003 0.000 0.279 250 A C -0.208 177.416 177.584 0.068 0.000 1.109 250 A CA -0.526 51.526 52.037 0.025 0.000 0.763 250 A CB 0.874 19.903 19.000 0.049 0.000 1.257 250 A HN 0.512 nan 8.150 nan 0.000 0.424 251 A N 1.008 123.869 122.820 0.067 0.000 2.313 251 A HA 0.694 5.012 4.320 -0.003 0.000 0.261 251 A C 1.437 179.104 177.584 0.139 0.000 1.090 251 A CA 0.486 52.597 52.037 0.124 0.000 0.807 251 A CB 0.016 19.034 19.000 0.029 0.000 1.055 251 A HN 2.732 nan 8.150 nan 0.000 0.492 252 G N -0.359 108.572 108.800 0.219 0.000 2.136 252 G HA2 0.055 4.013 3.960 -0.003 0.000 0.242 252 G HA3 0.055 4.013 3.960 -0.003 0.000 0.242 252 G C 0.733 175.860 174.900 0.378 0.000 0.989 252 G CA 0.522 45.812 45.100 0.316 0.000 0.682 252 G HN 1.851 nan 8.290 nan 0.000 0.522 253 G N 0.007 108.982 108.800 0.292 0.000 2.467 253 G HA2 0.572 4.530 3.960 -0.003 0.000 0.257 253 G HA3 0.572 4.530 3.960 -0.003 0.000 0.257 253 G C 1.201 176.135 174.900 0.057 0.000 1.227 253 G CA 0.893 46.105 45.100 0.187 0.000 0.835 253 G HN 1.250 nan 8.290 nan 0.000 0.556 254 S N 0.793 116.332 115.700 -0.269 0.000 2.402 254 S HA -0.155 4.313 4.470 -0.003 0.000 0.229 254 S C 1.717 176.149 174.600 -0.281 0.000 1.021 254 S CA 1.560 59.323 58.200 -0.729 0.000 0.974 254 S CB -0.149 62.514 63.200 -0.895 0.000 0.800 254 S HN 0.693 nan 8.310 nan 0.000 0.484 255 D N 1.946 122.334 120.400 -0.019 0.000 2.117 255 D HA -0.135 4.503 4.640 -0.003 0.000 0.198 255 D C 1.226 177.565 176.300 0.064 0.000 0.982 255 D CA 1.293 55.362 54.000 0.114 0.000 0.828 255 D CB -0.919 39.983 40.800 0.170 0.000 0.967 255 D HN 0.245 nan 8.370 nan 0.000 0.464 256 D N -0.139 120.331 120.400 0.117 0.000 2.117 256 D HA -0.123 4.515 4.640 -0.003 0.000 0.197 256 D C 1.679 178.176 176.300 0.328 0.000 0.987 256 D CA 0.760 54.906 54.000 0.242 0.000 0.829 256 D CB -0.660 40.413 40.800 0.454 0.000 0.961 256 D HN 0.397 nan 8.370 nan 0.000 0.460 257 W N 1.904 123.265 121.300 0.102 0.000 2.355 257 W HA -0.113 4.545 4.660 -0.003 0.000 0.309 257 W C 2.346 178.852 176.519 -0.021 0.000 1.206 257 W CA 2.299 59.690 57.345 0.078 0.000 1.284 257 W CB -0.385 29.123 29.460 0.081 0.000 1.145 257 W HN -0.045 nan 8.180 nan 0.000 0.502 258 A N -0.558 122.132 122.820 -0.217 0.000 1.902 258 A HA -0.264 4.055 4.320 -0.003 0.000 0.217 258 A C 1.909 179.285 177.584 -0.346 0.000 1.181 258 A CA 1.760 53.495 52.037 -0.503 0.000 0.623 258 A CB -1.673 16.977 19.000 -0.584 0.000 0.818 258 A HN 0.585 nan 8.150 nan 0.000 0.443 259 Y N 0.984 121.134 120.300 -0.249 0.000 2.128 259 Y HA -0.211 4.337 4.550 -0.003 0.000 0.284 259 Y C 1.488 177.275 175.900 -0.188 0.000 1.154 259 Y CA 2.137 60.111 58.100 -0.211 0.000 1.149 259 Y CB -0.106 38.212 38.460 -0.238 0.000 0.976 259 Y HN 0.320 nan 8.280 nan 0.000 0.505 260 D N -0.365 120.008 120.400 -0.044 0.000 2.378 260 D HA -0.104 4.534 4.640 -0.003 0.000 0.227 260 D C 1.593 177.716 176.300 -0.294 0.000 1.012 260 D CA 0.560 54.519 54.000 -0.068 0.000 0.905 260 D CB -0.042 40.844 40.800 0.144 0.000 0.895 260 D HN 0.478 nan 8.370 nan 0.000 0.532 261 Q N -0.683 118.821 119.800 -0.493 0.000 2.432 261 Q HA 0.122 4.460 4.340 -0.003 0.000 0.205 261 Q C 1.371 177.154 176.000 -0.363 0.000 0.945 261 Q CA 0.664 56.161 55.803 -0.511 0.000 0.924 261 Q CB 0.835 29.110 28.738 -0.771 0.000 1.016 261 Q HN 0.364 nan 8.270 nan 0.000 0.503 262 G N 0.726 109.289 108.800 -0.394 0.000 2.184 262 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.206 262 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.206 262 G C 0.129 174.825 174.900 -0.339 0.000 0.995 262 G CA -0.361 44.526 45.100 -0.356 0.000 0.651 262 G HN 0.283 nan 8.290 nan 0.000 0.511 263 I N 1.729 122.101 120.570 -0.330 0.000 2.329 263 I HA 0.194 4.362 4.170 -0.003 0.000 0.295 263 I C 1.489 177.453 176.117 -0.254 0.000 1.109 263 I CA -0.517 60.669 61.300 -0.191 0.000 1.297 263 I CB 1.007 38.965 38.000 -0.070 0.000 1.433 263 I HN -0.117 nan 8.210 nan 0.000 0.509 264 K N 4.674 124.885 120.400 -0.314 0.000 2.296 264 K HA -0.004 4.314 4.320 -0.003 0.000 0.200 264 K C -0.286 176.039 176.600 -0.458 0.000 1.048 264 K CA 0.919 56.921 56.287 -0.475 0.000 0.966 264 K CB -0.003 32.131 32.500 -0.609 0.000 0.754 264 K HN 0.410 nan 8.250 nan 0.000 0.466 265 Y N 0.190 120.519 120.300 0.048 0.000 2.491 265 Y HA 0.272 4.820 4.550 -0.003 0.000 0.334 265 Y C 0.008 175.893 175.900 -0.024 0.000 0.969 265 Y CA -0.726 57.368 58.100 -0.009 0.000 1.241 265 Y CB 1.462 40.029 38.460 0.179 0.000 1.105 265 Y HN -0.271 nan 8.280 nan 0.000 0.503 266 S N 4.587 120.169 115.700 -0.198 0.000 2.647 266 S HA 0.794 5.263 4.470 -0.003 0.000 0.300 266 S C -1.466 172.963 174.600 -0.285 0.000 1.129 266 S CA -0.423 57.777 58.200 -0.000 0.000 1.029 266 S CB 0.158 63.439 63.200 0.135 0.000 1.007 266 S HN 0.350 nan 8.310 nan 0.000 0.484 267 F N 1.767 121.885 119.950 0.281 0.000 2.578 267 F HA 0.466 4.991 4.527 -0.003 0.000 0.311 267 F C 0.451 176.373 175.800 0.203 0.000 1.094 267 F CA -0.602 57.525 58.000 0.211 0.000 0.923 267 F CB 2.450 41.593 39.000 0.239 0.000 1.230 267 F HN 0.303 nan 8.300 nan 0.000 0.450 268 T N 3.352 118.083 114.554 0.295 0.000 2.767 268 T HA 0.499 4.847 4.350 -0.003 0.000 0.284 268 T C -0.889 173.921 174.700 0.184 0.000 0.973 268 T CA -0.280 61.944 62.100 0.206 0.000 0.996 268 T CB 0.210 69.082 68.868 0.005 0.000 0.927 268 T HN 0.147 nan 8.240 nan 0.000 0.456 269 F N 2.469 122.490 119.950 0.119 0.000 2.404 269 F HA 0.383 4.908 4.527 -0.003 0.000 0.339 269 F C 0.912 176.792 175.800 0.133 0.000 1.105 269 F CA -0.925 57.149 58.000 0.123 0.000 1.087 269 F CB 1.221 40.259 39.000 0.063 0.000 1.143 269 F HN 0.333 nan 8.300 nan 0.000 0.491 270 E N 5.127 125.460 120.200 0.221 0.000 2.114 270 E HA 0.339 4.687 4.350 -0.003 0.000 0.266 270 E C -0.210 176.455 176.600 0.109 0.000 0.896 270 E CA -0.250 56.235 56.400 0.142 0.000 0.750 270 E CB 1.626 31.317 29.700 -0.014 0.000 1.121 270 E HN 0.533 nan 8.360 nan 0.000 0.413 271 L N 1.455 122.801 121.223 0.204 0.000 2.682 271 L HA 0.399 4.737 4.340 -0.003 0.000 0.209 271 L C 1.282 178.227 176.870 0.125 0.000 1.195 271 L CA -0.814 54.158 54.840 0.219 0.000 0.869 271 L CB 0.174 42.364 42.059 0.219 0.000 1.599 271 L HN 0.244 nan 8.230 nan 0.000 0.518 272 R N 0.336 120.930 120.500 0.156 0.000 2.784 272 R HA 0.020 4.358 4.340 -0.003 0.000 0.266 272 R C -0.669 175.714 176.300 0.139 0.000 1.044 272 R CA -0.252 55.917 56.100 0.115 0.000 1.151 272 R CB 0.242 30.612 30.300 0.117 0.000 1.037 272 R HN 0.629 nan 8.270 nan 0.000 0.478 273 D N 0.540 120.983 120.400 0.072 0.000 2.424 273 D HA 0.122 4.760 4.640 -0.003 0.000 0.239 273 D C 0.261 176.603 176.300 0.070 0.000 1.246 273 D CA -0.273 53.752 54.000 0.040 0.000 1.129 273 D CB 0.276 41.088 40.800 0.021 0.000 1.199 273 D HN 0.115 nan 8.370 nan 0.000 0.584 274 K N -1.358 119.052 120.400 0.017 0.000 2.387 274 K HA 0.381 4.699 4.320 -0.003 0.000 0.203 274 K C 0.604 177.223 176.600 0.032 0.000 1.030 274 K CA 0.419 56.743 56.287 0.062 0.000 1.099 274 K CB 1.370 33.873 32.500 0.005 0.000 0.863 274 K HN 0.741 nan 8.250 nan 0.000 0.529 275 G N 1.562 110.235 108.800 -0.212 0.000 2.318 275 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.172 275 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.172 275 G C 1.033 175.728 174.900 -0.342 0.000 1.002 275 G CA 0.193 45.066 45.100 -0.378 0.000 0.697 275 G HN 0.252 nan 8.290 nan 0.000 0.483 276 R N -0.025 120.309 120.500 -0.276 0.000 2.080 276 R HA 0.011 4.350 4.340 -0.003 0.000 0.236 276 R C 1.928 177.909 176.300 -0.532 0.000 1.137 276 R CA 2.532 58.415 56.100 -0.363 0.000 0.943 276 R CB -0.460 29.648 30.300 -0.320 0.000 0.846 276 R HN 0.523 nan 8.270 nan 0.000 0.431 277 Y N -1.079 119.073 120.300 -0.245 0.000 2.498 277 Y HA 0.342 4.890 4.550 -0.003 0.000 0.259 277 Y C 1.562 177.227 175.900 -0.392 0.000 1.086 277 Y CA 0.237 58.193 58.100 -0.239 0.000 1.287 277 Y CB 0.654 39.023 38.460 -0.152 0.000 1.146 277 Y HN 0.424 nan 8.280 nan 0.000 0.523 278 G N 1.176 109.625 108.800 -0.585 0.000 2.591 278 G HA2 -0.396 3.562 3.960 -0.003 0.000 0.298 278 G HA3 -0.396 3.562 3.960 -0.003 0.000 0.298 278 G C 0.651 175.123 174.900 -0.713 0.000 1.195 278 G CA 0.756 45.048 45.100 -1.347 0.000 0.989 278 G HN 0.204 nan 8.290 nan 0.000 0.551 279 F N 0.695 120.540 119.950 -0.174 0.000 2.407 279 F HA 0.254 4.780 4.527 -0.003 0.000 0.299 279 F C 2.140 177.848 175.800 -0.154 0.000 1.097 279 F CA 0.705 58.694 58.000 -0.019 0.000 1.422 279 F CB 0.025 39.024 39.000 -0.002 0.000 1.067 279 F HN 0.141 nan 8.300 nan 0.000 0.539 280 I N 1.911 122.469 120.570 -0.020 0.000 3.184 280 I HA 0.092 4.260 4.170 -0.003 0.000 0.311 280 I C -0.008 176.090 176.117 -0.033 0.000 1.243 280 I CA -0.562 60.677 61.300 -0.101 0.000 1.393 280 I CB -1.397 36.555 38.000 -0.080 0.000 1.471 280 I HN -0.067 nan 8.210 nan 0.000 0.540 281 L N 6.261 127.487 121.223 0.004 0.000 2.513 281 L HA 0.260 4.598 4.340 -0.003 0.000 0.272 281 L C -1.821 175.073 176.870 0.041 0.000 1.187 281 L CA -0.832 54.018 54.840 0.017 0.000 0.895 281 L CB 0.001 42.142 42.059 0.136 0.000 1.147 281 L HN 0.111 nan 8.230 nan 0.000 0.483 282 P HA 0.017 nan 4.420 nan 0.000 0.269 282 P C -0.049 177.250 177.300 -0.002 0.000 1.209 282 P CA -0.058 62.955 63.100 -0.146 0.000 0.776 282 P CB 0.529 31.987 31.700 -0.403 0.000 0.876 283 E N 0.849 121.057 120.200 0.013 0.000 2.267 283 E HA -0.143 4.205 4.350 -0.003 0.000 0.197 283 E C 1.685 178.211 176.600 -0.124 0.000 0.998 283 E CA 1.456 57.763 56.400 -0.155 0.000 0.830 283 E CB -0.219 29.384 29.700 -0.162 0.000 0.751 283 E HN 0.540 nan 8.360 nan 0.000 0.491 284 S N 0.253 115.895 115.700 -0.096 0.000 2.547 284 S HA -0.114 4.354 4.470 -0.003 0.000 0.235 284 S C 1.602 176.140 174.600 -0.103 0.000 0.980 284 S CA 0.629 58.775 58.200 -0.090 0.000 0.941 284 S CB 0.081 63.229 63.200 -0.087 0.000 0.763 284 S HN 0.240 nan 8.310 nan 0.000 0.532 285 Q N -0.283 119.455 119.800 -0.104 0.000 2.247 285 Q HA 0.390 4.729 4.340 -0.003 0.000 0.211 285 Q C 1.451 177.395 176.000 -0.093 0.000 0.861 285 Q CA -0.169 55.575 55.803 -0.098 0.000 0.949 285 Q CB 0.049 28.744 28.738 -0.072 0.000 1.115 285 Q HN 0.564 nan 8.270 nan 0.000 0.507 286 I N 1.063 121.569 120.570 -0.107 0.000 2.127 286 I HA -0.352 3.816 4.170 -0.003 0.000 0.241 286 I C 2.701 178.631 176.117 -0.311 0.000 1.075 286 I CA 1.455 62.673 61.300 -0.136 0.000 1.334 286 I CB -0.277 37.625 38.000 -0.164 0.000 1.040 286 I HN 0.332 nan 8.210 nan 0.000 0.405 287 Q N 1.288 120.897 119.800 -0.319 0.000 2.030 287 Q HA -0.251 4.088 4.340 -0.003 0.000 0.204 287 Q C 2.295 178.054 176.000 -0.401 0.000 0.986 287 Q CA 2.384 57.870 55.803 -0.529 0.000 0.843 287 Q CB -0.135 28.555 28.738 -0.080 0.000 0.904 287 Q HN 0.541 nan 8.270 nan 0.000 0.420 288 A N 0.091 122.773 122.820 -0.229 0.000 1.898 288 A HA -0.138 4.180 4.320 -0.003 0.000 0.216 288 A C 2.297 179.878 177.584 -0.005 0.000 1.181 288 A CA 1.946 53.879 52.037 -0.173 0.000 0.620 288 A CB -0.967 17.707 19.000 -0.542 0.000 0.819 288 A HN 0.519 nan 8.150 nan 0.000 0.442 289 T N -0.677 113.834 114.554 -0.072 0.000 2.684 289 T HA -0.210 4.139 4.350 -0.003 0.000 0.267 289 T C 1.907 176.591 174.700 -0.028 0.000 1.036 289 T CA 1.726 63.830 62.100 0.007 0.000 1.148 289 T CB -0.671 68.217 68.868 0.033 0.000 0.863 289 T HN 0.570 nan 8.240 nan 0.000 0.436 290 C N 0.843 120.022 119.300 -0.202 0.000 2.440 290 C HA 0.025 4.483 4.460 -0.003 0.000 0.278 290 C C 2.820 177.743 174.990 -0.111 0.000 1.295 290 C CA 0.418 59.316 59.018 -0.201 0.000 1.738 290 C CB -0.881 26.298 27.740 -0.935 0.000 1.987 290 C HN 0.564 nan 8.230 nan 0.000 0.492 291 E N 1.455 121.561 120.200 -0.157 0.000 2.072 291 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 291 E C 2.238 178.906 176.600 0.113 0.000 0.985 291 E CA 1.733 58.197 56.400 0.107 0.000 0.801 291 E CB -0.273 29.554 29.700 0.212 0.000 0.750 291 E HN 0.807 nan 8.360 nan 0.000 0.452 292 E N -1.034 119.230 120.200 0.106 0.000 2.106 292 E HA -0.143 4.206 4.350 -0.003 0.000 0.192 292 E C 1.811 178.405 176.600 -0.009 0.000 0.984 292 E CA 1.574 57.991 56.400 0.029 0.000 0.806 292 E CB -0.421 29.332 29.700 0.088 0.000 0.750 292 E HN 0.085 nan 8.360 nan 0.000 0.458 293 T N 1.299 115.844 114.554 -0.015 0.000 2.788 293 T HA -0.098 4.250 4.350 -0.003 0.000 0.268 293 T C 1.844 176.554 174.700 0.016 0.000 1.044 293 T CA 1.407 63.419 62.100 -0.146 0.000 1.139 293 T CB -0.101 68.462 68.868 -0.509 0.000 0.867 293 T HN 0.130 nan 8.240 nan 0.000 0.454 294 M N 0.883 120.651 119.600 0.280 0.000 2.106 294 M HA -0.030 4.448 4.480 -0.003 0.000 0.259 294 M C 2.249 178.683 176.300 0.222 0.000 1.068 294 M CA 1.392 56.918 55.300 0.376 0.000 1.100 294 M CB -1.291 31.527 32.600 0.364 0.000 1.351 294 M HN 0.295 nan 8.290 nan 0.000 0.404 295 L N -0.742 120.557 121.223 0.126 0.000 2.083 295 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 295 L C 2.667 179.600 176.870 0.104 0.000 1.083 295 L CA 1.145 56.041 54.840 0.093 0.000 0.752 295 L CB -0.879 41.191 42.059 0.017 0.000 0.899 295 L HN 0.267 nan 8.230 nan 0.000 0.433 296 A N 0.045 122.895 122.820 0.049 0.000 1.929 296 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 296 A C 2.150 179.813 177.584 0.131 0.000 1.176 296 A CA 0.993 53.065 52.037 0.058 0.000 0.628 296 A CB -0.321 18.704 19.000 0.040 0.000 0.816 296 A HN 0.231 nan 8.150 nan 0.000 0.444 297 I N 0.185 120.803 120.570 0.080 0.000 2.202 297 I HA -0.194 3.974 4.170 -0.003 0.000 0.242 297 I C 2.174 178.404 176.117 0.189 0.000 1.091 297 I CA 1.538 62.887 61.300 0.081 0.000 1.368 297 I CB -1.221 36.846 38.000 0.112 0.000 1.058 297 I HN 0.358 nan 8.210 nan 0.000 0.410 298 K N -0.213 120.343 120.400 0.260 0.000 2.097 298 K HA -0.223 4.095 4.320 -0.003 0.000 0.206 298 K C 2.232 178.963 176.600 0.219 0.000 1.049 298 K CA 1.324 57.809 56.287 0.330 0.000 0.933 298 K CB -0.384 32.366 32.500 0.416 0.000 0.717 298 K HN 0.235 nan 8.250 nan 0.000 0.442 299 Y N 1.497 121.852 120.300 0.091 0.000 2.145 299 Y HA -0.278 4.270 4.550 -0.003 0.000 0.286 299 Y C 2.025 177.945 175.900 0.033 0.000 1.145 299 Y CA 1.252 59.380 58.100 0.046 0.000 1.148 299 Y CB -0.169 38.283 38.460 -0.012 0.000 0.981 299 Y HN -0.248 nan 8.280 nan 0.000 0.507 300 V N -0.463 119.558 119.914 0.179 0.000 2.343 300 V HA -0.334 3.785 4.120 -0.003 0.000 0.247 300 V C 2.251 178.341 176.094 -0.006 0.000 1.051 300 V CA 2.408 64.758 62.300 0.084 0.000 1.036 300 V CB -1.133 30.748 31.823 0.096 0.000 0.654 300 V HN 0.487 nan 8.190 nan 0.000 0.451 301 T N 0.192 114.711 114.554 -0.059 0.000 2.746 301 T HA -0.221 4.127 4.350 -0.003 0.000 0.267 301 T C 1.864 176.322 174.700 -0.403 0.000 1.039 301 T CA 1.967 63.918 62.100 -0.248 0.000 1.142 301 T CB -0.454 68.175 68.868 -0.398 0.000 0.866 301 T HN 0.516 nan 8.240 nan 0.000 0.444 302 N N 0.206 118.693 118.700 -0.355 0.000 2.120 302 N HA -0.124 4.615 4.740 -0.003 0.000 0.188 302 N C 1.594 177.055 175.510 -0.082 0.000 1.024 302 N CA 1.237 54.227 53.050 -0.101 0.000 0.852 302 N CB -0.391 38.144 38.487 0.080 0.000 1.003 302 N HN 0.512 nan 8.380 nan 0.000 0.424 303 Y N 0.289 120.433 120.300 -0.261 0.000 2.114 303 Y HA -0.152 4.396 4.550 -0.003 0.000 0.284 303 Y C 2.137 177.992 175.900 -0.075 0.000 1.143 303 Y CA 1.634 59.636 58.100 -0.163 0.000 1.135 303 Y CB -0.459 37.835 38.460 -0.276 0.000 0.980 303 Y HN -0.066 nan 8.280 nan 0.000 0.499 304 V N 0.558 120.440 119.914 -0.053 0.000 2.332 304 V HA -0.338 3.780 4.120 -0.003 0.000 0.248 304 V C 2.470 178.511 176.094 -0.088 0.000 1.055 304 V CA 2.050 64.250 62.300 -0.167 0.000 1.038 304 V CB -0.802 30.939 31.823 -0.137 0.000 0.651 304 V HN 0.476 nan 8.190 nan 0.000 0.450 305 L N 0.320 121.486 121.223 -0.094 0.000 2.083 305 L HA -0.106 4.232 4.340 -0.003 0.000 0.209 305 L C 2.420 179.250 176.870 -0.066 0.000 1.083 305 L CA 1.709 56.512 54.840 -0.061 0.000 0.752 305 L CB -0.796 41.239 42.059 -0.039 0.000 0.899 305 L HN 0.494 nan 8.230 nan 0.000 0.433 306 G N -2.468 106.267 108.800 -0.108 0.000 2.744 306 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.211 306 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.211 306 G C 0.385 175.029 174.900 -0.427 0.000 1.143 306 G CA 0.133 45.098 45.100 -0.225 0.000 0.788 306 G HN 0.479 nan 8.290 nan 0.000 0.534 307 H N -0.748 118.174 119.070 -0.247 0.000 2.505 307 H HA 0.419 4.973 4.556 -0.003 0.000 0.260 307 H C 0.624 175.922 175.328 -0.050 0.000 1.168 307 H CA -0.618 55.318 56.048 -0.188 0.000 0.945 307 H CB 0.286 29.860 29.762 -0.313 0.000 1.800 307 H HN 0.104 nan 8.280 nan 0.000 0.586 308 L N 0.000 121.235 121.223 0.020 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.865 54.840 0.042 0.000 0.813 308 L CB 0.000 42.068 42.059 0.015 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502