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 2wzs_1_G DATA FIRST_RESID 20 DATA SEQUENCE KDWTQYVNPL MGSQSTFELS TGNTYPAIAR PWGMNFWTPQ TGKMGDGWQY DATA SEQUENCE TYTANKIRGF KQTHQPSPWI NDYGQFSIMP IVGQPVFDEE KRASWFAHKG DATA SEQUENCE EVATPYYYKV YLAEHDIVTE MTPTERAVLF RFTFPENDHS YVVVDAFDKG DATA SEQUENCE SYIKIIPEEN KIIGYTTRNS GGVPENFKNY FIIEFDKPFT YKATVENGNL DATA SEQUENCE QENVAEQTTD HAGAIIGFKT RKGEQVNARI ASSFISFEQA AANMNELGKD DATA SEQUENCE NIEQLAQKGK DAWNQVLGKI EVEGGNLDQY RTFYSCLYRS LLFPRKFYEL DATA SEQUENCE DANGQPIHYS PYNGQVLPGY MFTDTGFWDT FRCLFPLLNL MYPSVNKEMQ DATA SEQUENCE EGLINTYLES GFFPEWASPG HRGCMVGNNS ASILVDAYMK GVKVDDIKTL DATA SEQUENCE YEGLIHGTEN VHPEVSSTGR LGYEYYNKLG YVPYDVKINE NAARTLEYAY DATA SEQUENCE DDWCIYRLAK ELKRPKKEIS LFAKRAMNYK NLFDKESKLM RGRNEDGTFQ DATA SEQUENCE SPFSPLKWGD AFTEGNSWHY TWSVFHDPQG LIDLMGGKEM FVTMMDSVFA DATA SEQUENCE VPPIFDDSYY GQVIHEIREM TVMNMGNYAH GNQPIQHMIY LYDYAGQPWK DATA SEQUENCE AQYWLRQVMD RMYTPGPDGY CGDEDNGQTS AWYVFSALGF YPVCPGTDEY DATA SEQUENCE VMGTPLFKKA TLHFENGNSL VIDAPNNSTE NFYIDSMSFN GADHTKNYLR DATA SEQUENCE HEDLFKGGTI KVDMSNRPNL NRGTKEEDMP YSFSKE 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.138 176.600 -0.770 0.000 0.988 20 K CA 0.000 55.938 56.287 -0.582 0.000 0.838 20 K CB 0.000 32.078 32.500 -0.703 0.000 1.064 21 D N 1.500 121.473 120.400 -0.710 0.000 2.381 21 D HA 0.518 5.157 4.640 -0.002 0.000 0.235 21 D C 0.350 176.291 176.300 -0.599 0.000 1.068 21 D CA -0.418 53.282 54.000 -0.501 0.000 0.832 21 D CB 0.613 41.221 40.800 -0.321 0.000 1.101 21 D HN 0.567 nan 8.370 nan 0.000 0.515 22 W N 2.412 123.602 121.300 -0.182 0.000 3.114 22 W HA -0.009 4.650 4.660 -0.001 0.000 0.279 22 W C 1.837 178.233 176.519 -0.206 0.000 1.277 22 W CA 0.603 57.790 57.345 -0.263 0.000 1.630 22 W CB -0.217 28.989 29.460 -0.424 0.000 1.087 22 W HN 0.537 nan 8.180 nan 0.000 0.637 23 T N -0.600 113.986 114.554 0.053 0.000 2.833 23 T HA -0.298 4.051 4.350 -0.002 0.000 0.269 23 T C 1.728 176.398 174.700 -0.050 0.000 1.054 23 T CA 1.649 63.779 62.100 0.050 0.000 1.135 23 T CB -0.508 68.465 68.868 0.175 0.000 0.869 23 T HN 0.361 nan 8.240 nan 0.000 0.466 24 Q N 0.125 119.805 119.800 -0.200 0.000 2.325 24 Q HA -0.206 4.133 4.340 -0.002 0.000 0.211 24 Q C 1.374 177.210 176.000 -0.273 0.000 0.988 24 Q CA 1.658 57.276 55.803 -0.308 0.000 0.887 24 Q CB -0.876 27.561 28.738 -0.502 0.000 0.915 24 Q HN 0.655 nan 8.270 nan 0.000 0.440 25 Y N 0.355 120.677 120.300 0.037 0.000 2.482 25 Y HA 0.248 4.797 4.550 -0.001 0.000 0.270 25 Y C 0.530 176.508 175.900 0.130 0.000 1.152 25 Y CA -0.638 57.546 58.100 0.139 0.000 1.292 25 Y CB 0.694 39.320 38.460 0.277 0.000 1.070 25 Y HN -0.107 nan 8.280 nan 0.000 0.528 26 V N 2.124 122.120 119.914 0.137 0.000 2.455 26 V HA 0.083 4.202 4.120 -0.002 0.000 0.273 26 V C -0.092 175.949 176.094 -0.089 0.000 1.045 26 V CA -0.586 61.704 62.300 -0.016 0.000 0.976 26 V CB 0.743 32.401 31.823 -0.275 0.000 0.993 26 V HN 0.214 nan 8.190 nan 0.000 0.475 27 N N 7.075 125.756 118.700 -0.032 0.000 2.609 27 N HA 0.395 5.134 4.740 -0.002 0.000 0.234 27 N C -1.949 173.546 175.510 -0.025 0.000 1.001 27 N CA -2.245 50.787 53.050 -0.029 0.000 0.926 27 N CB 1.936 40.437 38.487 0.024 0.000 1.130 27 N HN 0.218 nan 8.380 nan 0.000 0.510 28 P HA 0.010 nan 4.420 nan 0.000 0.234 28 P C 0.755 178.095 177.300 0.066 0.000 1.167 28 P CA 0.828 63.915 63.100 -0.021 0.000 0.763 28 P CB 0.302 31.907 31.700 -0.159 0.000 0.835 29 L N -2.344 118.922 121.223 0.073 0.000 2.591 29 L HA 0.189 4.528 4.340 -0.002 0.000 0.228 29 L C 1.287 178.221 176.870 0.107 0.000 1.133 29 L CA -0.206 54.710 54.840 0.127 0.000 0.880 29 L CB -0.438 41.738 42.059 0.194 0.000 1.033 29 L HN 0.073 nan 8.230 nan 0.000 0.450 30 M N 0.859 120.518 119.600 0.098 0.000 2.356 30 M HA 0.175 4.653 4.480 -0.002 0.000 0.348 30 M C 1.100 177.533 176.300 0.222 0.000 1.595 30 M CA 1.173 56.530 55.300 0.095 0.000 1.095 30 M CB 0.191 32.830 32.600 0.065 0.000 1.963 30 M HN 0.264 nan 8.290 nan 0.000 0.459 31 G N 2.142 111.064 108.800 0.202 0.000 2.175 31 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.244 31 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.244 31 G C 0.625 175.646 174.900 0.203 0.000 0.982 31 G CA 0.604 45.866 45.100 0.270 0.000 0.641 31 G HN 0.909 nan 8.290 nan 0.000 0.527 32 S N -0.858 114.972 115.700 0.217 0.000 2.527 32 S HA 0.191 4.660 4.470 -0.002 0.000 0.222 32 S C 1.162 175.956 174.600 0.324 0.000 0.985 32 S CA 1.142 59.541 58.200 0.333 0.000 0.921 32 S CB 0.202 63.715 63.200 0.521 0.000 0.772 32 S HN 0.587 nan 8.310 nan 0.000 0.529 33 Q N 1.918 121.838 119.800 0.199 0.000 3.247 33 Q HA 0.377 4.716 4.340 -0.002 0.000 0.326 33 Q C -1.000 175.090 176.000 0.150 0.000 1.402 33 Q CA -0.274 55.630 55.803 0.169 0.000 0.994 33 Q CB -0.155 28.604 28.738 0.036 0.000 1.647 33 Q HN 0.389 nan 8.270 nan 0.000 0.523 34 S N -0.075 115.744 115.700 0.199 0.000 2.599 34 S HA 0.677 5.146 4.470 -0.002 0.000 0.294 34 S C -0.488 174.217 174.600 0.174 0.000 1.094 34 S CA -0.679 57.639 58.200 0.197 0.000 0.931 34 S CB 1.951 65.303 63.200 0.252 0.000 1.093 34 S HN 0.573 nan 8.310 nan 0.000 0.488 35 T N -1.332 113.288 114.554 0.109 0.000 2.887 35 T HA 0.540 4.889 4.350 -0.002 0.000 0.292 35 T C 0.610 175.294 174.700 -0.027 0.000 1.087 35 T CA -0.744 61.325 62.100 -0.051 0.000 1.009 35 T CB 0.537 69.383 68.868 -0.036 0.000 1.203 35 T HN 0.348 nan 8.240 nan 0.000 0.518 36 F N 1.510 121.227 119.950 -0.389 0.000 2.120 36 F HA -0.042 4.483 4.527 -0.002 0.000 0.300 36 F C 2.019 177.864 175.800 0.075 0.000 1.095 36 F CA 1.845 59.738 58.000 -0.177 0.000 1.249 36 F CB -0.263 38.550 39.000 -0.311 0.000 0.995 36 F HN 0.678 nan 8.300 nan 0.000 0.480 37 E N -0.078 120.154 120.200 0.053 0.000 2.216 37 E HA 0.101 4.450 4.350 -0.002 0.000 0.192 37 E C -0.286 176.322 176.600 0.014 0.000 0.988 37 E CA 0.666 57.071 56.400 0.008 0.000 0.834 37 E CB 0.154 29.900 29.700 0.077 0.000 0.772 37 E HN 0.292 nan 8.360 nan 0.000 0.479 38 L N 0.005 121.248 121.223 0.035 0.000 2.555 38 L HA 0.334 4.673 4.340 -0.002 0.000 0.264 38 L C -0.958 175.957 176.870 0.075 0.000 0.972 38 L CA -0.362 54.512 54.840 0.056 0.000 0.876 38 L CB 1.883 43.964 42.059 0.036 0.000 1.216 38 L HN -0.168 nan 8.230 nan 0.000 0.415 39 S N 1.582 117.341 115.700 0.098 0.000 2.548 39 S HA 0.463 4.932 4.470 -0.002 0.000 0.277 39 S C 0.841 175.507 174.600 0.110 0.000 1.315 39 S CA 0.327 58.595 58.200 0.113 0.000 1.050 39 S CB 0.664 63.934 63.200 0.116 0.000 0.918 39 S HN 0.758 nan 8.310 nan 0.000 0.497 40 T N 1.120 115.747 114.554 0.121 0.000 3.266 40 T HA 0.571 4.919 4.350 -0.002 0.000 0.278 40 T C 0.976 175.798 174.700 0.202 0.000 1.010 40 T CA 0.197 62.374 62.100 0.128 0.000 0.909 40 T CB 0.104 69.030 68.868 0.096 0.000 1.122 40 T HN 1.079 nan 8.240 nan 0.000 0.536 41 G N 1.559 110.443 108.800 0.141 0.000 3.505 41 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.210 41 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.210 41 G C 0.180 175.069 174.900 -0.018 0.000 1.047 41 G CA -0.202 44.923 45.100 0.042 0.000 0.884 41 G HN 0.375 nan 8.290 nan 0.000 0.434 42 N N 1.587 120.323 118.700 0.059 0.000 2.725 42 N HA -0.147 4.591 4.740 -0.002 0.000 0.251 42 N C 0.369 175.837 175.510 -0.069 0.000 1.031 42 N CA 1.915 54.960 53.050 -0.008 0.000 0.720 42 N CB -1.519 36.931 38.487 -0.061 0.000 0.930 42 N HN 1.346 nan 8.380 nan 0.000 0.543 43 T N -2.556 111.997 114.554 -0.001 0.000 2.952 43 T HA 0.732 5.081 4.350 -0.002 0.000 0.286 43 T C 0.103 174.843 174.700 0.066 0.000 1.024 43 T CA -0.791 61.272 62.100 -0.062 0.000 1.029 43 T CB 1.965 70.801 68.868 -0.054 0.000 1.094 43 T HN 0.236 nan 8.240 nan 0.000 0.515 44 Y N -1.527 118.806 120.300 0.056 0.000 2.650 44 Y HA 0.790 5.339 4.550 -0.002 0.000 0.331 44 Y C -3.028 172.834 175.900 -0.064 0.000 1.082 44 Y CA -3.634 54.479 58.100 0.021 0.000 1.171 44 Y CB 0.171 38.647 38.460 0.026 0.000 1.326 44 Y HN 0.353 nan 8.280 nan 0.000 0.513 45 P HA 0.288 nan 4.420 nan 0.000 0.274 45 P C -0.941 176.396 177.300 0.061 0.000 1.470 45 P CA -0.146 62.916 63.100 -0.063 0.000 1.001 45 P CB 0.531 32.075 31.700 -0.261 0.000 1.332 46 A N 5.903 128.739 122.820 0.028 0.000 2.544 46 A HA 0.261 4.580 4.320 -0.002 0.000 0.301 46 A C 0.300 177.840 177.584 -0.072 0.000 1.368 46 A CA -0.194 51.808 52.037 -0.059 0.000 1.045 46 A CB -0.714 18.004 19.000 -0.471 0.000 1.129 46 A HN 0.373 nan 8.150 nan 0.000 0.540 47 I N 2.243 122.804 120.570 -0.015 0.000 2.291 47 I HA 0.576 4.745 4.170 -0.002 0.000 0.292 47 I C 0.518 176.692 176.117 0.096 0.000 1.064 47 I CA 0.208 61.511 61.300 0.005 0.000 1.269 47 I CB -0.283 37.710 38.000 -0.012 0.000 1.418 47 I HN 0.692 nan 8.210 nan 0.000 0.485 48 A N 6.847 129.750 122.820 0.137 0.000 2.583 48 A HA 0.670 4.989 4.320 -0.002 0.000 0.292 48 A C -0.456 177.384 177.584 0.427 0.000 1.045 48 A CA -0.873 51.299 52.037 0.225 0.000 0.672 48 A CB 1.585 20.543 19.000 -0.069 0.000 1.283 48 A HN 0.447 nan 8.150 nan 0.000 0.419 49 R N -0.062 120.629 120.500 0.318 0.000 2.649 49 R HA 0.474 4.813 4.340 -0.002 0.000 0.270 49 R C -2.584 173.679 176.300 -0.061 0.000 1.105 49 R CA -1.923 54.258 56.100 0.135 0.000 1.193 49 R CB -0.624 29.719 30.300 0.071 0.000 1.120 49 R HN 0.448 nan 8.270 nan 0.000 0.561 50 P HA -0.064 nan 4.420 nan 0.000 0.265 50 P C -0.260 176.961 177.300 -0.132 0.000 1.193 50 P CA 0.230 62.824 63.100 -0.843 0.000 0.765 50 P CB 0.226 31.226 31.700 -1.167 0.000 0.823 51 W N 0.028 121.354 121.300 0.044 0.000 5.400 51 W HA -0.166 4.493 4.660 -0.002 0.000 0.357 51 W C 0.655 177.292 176.519 0.196 0.000 1.291 51 W CA 0.811 58.255 57.345 0.165 0.000 0.911 51 W CB -2.381 27.209 29.460 0.217 0.000 2.382 51 W HN 0.464 nan 8.180 nan 0.000 1.557 52 G N 0.679 109.745 108.800 0.443 0.000 2.432 52 G HA2 0.223 4.182 3.960 -0.002 0.000 0.239 52 G HA3 0.223 4.182 3.960 -0.002 0.000 0.239 52 G C 0.797 175.839 174.900 0.238 0.000 1.291 52 G CA 0.139 45.455 45.100 0.359 0.000 0.863 52 G HN 0.252 nan 8.290 nan 0.000 0.560 53 M N 1.298 120.997 119.600 0.164 0.000 2.159 53 M HA -0.024 4.455 4.480 -0.002 0.000 0.263 53 M C 0.044 176.497 176.300 0.255 0.000 1.063 53 M CA 1.100 56.511 55.300 0.185 0.000 1.110 53 M CB 0.010 32.698 32.600 0.147 0.000 1.374 53 M HN 0.402 nan 8.290 nan 0.000 0.411 54 N N 0.170 118.999 118.700 0.214 0.000 2.399 54 N HA 0.280 5.018 4.740 -0.002 0.000 0.280 54 N C -1.547 174.103 175.510 0.232 0.000 1.008 54 N CA -0.321 52.778 53.050 0.082 0.000 0.894 54 N CB 1.206 39.810 38.487 0.195 0.000 1.273 54 N HN -0.030 nan 8.380 nan 0.000 0.486 55 F N 0.638 120.460 119.950 -0.213 0.000 2.377 55 F HA 0.472 4.998 4.527 -0.002 0.000 0.328 55 F C 0.132 175.750 175.800 -0.304 0.000 1.094 55 F CA -1.123 56.822 58.000 -0.093 0.000 1.093 55 F CB 0.617 39.598 39.000 -0.031 0.000 1.214 55 F HN 0.296 nan 8.300 nan 0.000 0.518 56 W N 0.347 121.696 121.300 0.081 0.000 2.785 56 W HA 0.558 5.219 4.660 0.000 0.000 0.333 56 W C -0.320 176.150 176.519 -0.081 0.000 1.062 56 W CA -0.537 56.783 57.345 -0.042 0.000 1.233 56 W CB 2.148 31.572 29.460 -0.060 0.000 1.413 56 W HN 0.378 nan 8.180 nan 0.000 0.489 57 T N 4.214 118.792 114.554 0.041 0.000 2.923 57 T HA 0.478 4.827 4.350 -0.002 0.000 0.311 57 T C -2.835 171.800 174.700 -0.108 0.000 1.183 57 T CA -2.104 59.935 62.100 -0.101 0.000 1.020 57 T CB 1.449 70.213 68.868 -0.173 0.000 1.165 57 T HN 0.062 nan 8.240 nan 0.000 0.482 58 P HA 0.141 nan 4.420 nan 0.000 0.268 58 P C -1.118 176.112 177.300 -0.118 0.000 1.205 58 P CA -0.136 62.800 63.100 -0.274 0.000 0.771 58 P CB 0.497 32.018 31.700 -0.297 0.000 0.858 59 Q N 1.291 120.954 119.800 -0.228 0.000 2.348 59 Q HA 0.290 4.629 4.340 -0.002 0.000 0.265 59 Q C 0.638 176.550 176.000 -0.147 0.000 0.998 59 Q CA -0.366 55.365 55.803 -0.121 0.000 0.831 59 Q CB 1.031 29.703 28.738 -0.111 0.000 1.251 59 Q HN 0.523 nan 8.270 nan 0.000 0.456 60 T N -0.301 114.199 114.554 -0.090 0.000 3.018 60 T HA 0.265 4.614 4.350 -0.002 0.000 0.246 60 T C 0.894 175.534 174.700 -0.099 0.000 1.026 60 T CA 0.365 62.382 62.100 -0.139 0.000 1.081 60 T CB 0.196 68.937 68.868 -0.213 0.000 0.970 60 T HN 0.519 nan 8.240 nan 0.000 0.475 61 G N 1.239 110.011 108.800 -0.047 0.000 2.606 61 G HA2 0.476 4.435 3.960 -0.002 0.000 0.252 61 G HA3 0.476 4.435 3.960 -0.002 0.000 0.252 61 G C -0.593 174.278 174.900 -0.048 0.000 1.206 61 G CA -0.745 44.340 45.100 -0.024 0.000 0.861 61 G HN 0.420 nan 8.290 nan 0.000 0.561 62 K N -0.056 120.313 120.400 -0.052 0.000 2.168 62 K HA 0.185 4.504 4.320 -0.002 0.000 0.258 62 K C 0.852 177.403 176.600 -0.082 0.000 1.010 62 K CA -0.372 55.866 56.287 -0.080 0.000 0.929 62 K CB 0.972 33.425 32.500 -0.077 0.000 0.998 62 K HN 0.537 nan 8.250 nan 0.000 0.479 63 M N 1.712 121.211 119.600 -0.169 0.000 2.286 63 M HA -0.107 4.372 4.480 -0.002 0.000 0.365 63 M C 0.731 176.973 176.300 -0.097 0.000 1.443 63 M CA 2.019 57.169 55.300 -0.249 0.000 0.951 63 M CB -0.318 31.973 32.600 -0.516 0.000 1.961 63 M HN 0.946 nan 8.290 nan 0.000 0.468 64 G N 2.964 111.767 108.800 0.006 0.000 2.213 64 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.236 64 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.236 64 G C -0.191 174.738 174.900 0.048 0.000 0.991 64 G CA 0.141 45.264 45.100 0.038 0.000 0.629 64 G HN 0.769 nan 8.290 nan 0.000 0.517 65 D N 1.127 121.556 120.400 0.048 0.000 2.348 65 D HA 0.478 5.117 4.640 -0.002 0.000 0.253 65 D C 1.714 178.073 176.300 0.099 0.000 1.161 65 D CA 0.676 54.735 54.000 0.099 0.000 0.876 65 D CB 0.804 41.660 40.800 0.094 0.000 1.160 65 D HN 0.205 nan 8.370 nan 0.000 0.459 66 G N 3.676 112.536 108.800 0.100 0.000 2.450 66 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.220 66 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.220 66 G C 0.739 175.479 174.900 -0.266 0.000 1.130 66 G CA -0.047 44.941 45.100 -0.186 0.000 0.760 66 G HN 0.603 nan 8.290 nan 0.000 0.557 67 W N 2.444 123.688 121.300 -0.094 0.000 1.606 67 W HA 0.197 4.855 4.660 -0.002 0.000 0.455 67 W C 1.518 178.032 176.519 -0.009 0.000 0.711 67 W CA -0.303 57.015 57.345 -0.045 0.000 1.876 67 W CB -0.220 29.202 29.460 -0.062 0.000 1.776 67 W HN 0.557 nan 8.180 nan 0.000 0.229 68 Q N 0.639 120.500 119.800 0.101 0.000 2.369 68 Q HA -0.168 4.171 4.340 -0.002 0.000 0.206 68 Q C -0.060 176.024 176.000 0.140 0.000 0.963 68 Q CA 1.157 56.996 55.803 0.060 0.000 0.894 68 Q CB 0.079 28.777 28.738 -0.068 0.000 0.965 68 Q HN 0.416 nan 8.270 nan 0.000 0.475 69 Y N 1.193 121.545 120.300 0.086 0.000 2.361 69 Y HA 0.355 4.904 4.550 -0.002 0.000 0.328 69 Y C -1.270 174.758 175.900 0.213 0.000 1.044 69 Y CA -0.656 57.522 58.100 0.129 0.000 1.085 69 Y CB 2.070 40.608 38.460 0.130 0.000 1.194 69 Y HN 0.090 nan 8.280 nan 0.000 0.438 70 T N 1.815 116.335 114.554 -0.057 0.000 2.876 70 T HA 0.192 4.541 4.350 -0.002 0.000 0.289 70 T C 0.007 174.698 174.700 -0.015 0.000 1.014 70 T CA -0.551 61.612 62.100 0.105 0.000 0.986 70 T CB 1.272 70.202 68.868 0.104 0.000 1.021 70 T HN 0.748 nan 8.240 nan 0.000 0.458 71 Y N 2.624 122.985 120.300 0.101 0.000 2.352 71 Y HA -0.050 4.499 4.550 -0.002 0.000 0.292 71 Y C 2.631 178.622 175.900 0.153 0.000 1.136 71 Y CA 2.123 60.314 58.100 0.152 0.000 1.227 71 Y CB -0.119 38.397 38.460 0.094 0.000 0.991 71 Y HN 0.886 nan 8.280 nan 0.000 0.545 72 T N -1.617 113.006 114.554 0.115 0.000 3.088 72 T HA 0.299 4.648 4.350 -0.002 0.000 0.259 72 T C 0.910 175.542 174.700 -0.114 0.000 1.122 72 T CA 0.198 62.306 62.100 0.014 0.000 1.095 72 T CB -0.598 68.297 68.868 0.045 0.000 0.930 72 T HN 0.322 nan 8.240 nan 0.000 0.508 73 A N 1.773 124.504 122.820 -0.149 0.000 2.445 73 A HA 0.407 4.726 4.320 -0.002 0.000 0.242 73 A C 1.126 178.493 177.584 -0.362 0.000 1.075 73 A CA -0.508 51.394 52.037 -0.224 0.000 0.777 73 A CB 0.136 19.018 19.000 -0.195 0.000 1.013 73 A HN 0.335 nan 8.150 nan 0.000 0.493 74 N N 0.109 118.516 118.700 -0.488 0.000 2.282 74 N HA 0.096 4.835 4.740 -0.002 0.000 0.185 74 N C -0.492 174.571 175.510 -0.746 0.000 1.099 74 N CA 0.694 53.225 53.050 -0.866 0.000 0.878 74 N CB 0.381 38.049 38.487 -1.364 0.000 0.993 74 N HN 0.620 nan 8.380 nan 0.000 0.481 75 K N 0.510 120.715 120.400 -0.325 0.000 2.468 75 K HA 0.463 4.782 4.320 -0.002 0.000 0.252 75 K C -0.931 175.637 176.600 -0.054 0.000 0.932 75 K CA -0.487 55.704 56.287 -0.161 0.000 0.794 75 K CB 2.641 34.952 32.500 -0.315 0.000 1.241 75 K HN -0.149 nan 8.250 nan 0.000 0.428 76 I N 3.535 124.049 120.570 -0.094 0.000 2.359 76 I HA 0.263 4.432 4.170 -0.002 0.000 0.294 76 I C 1.382 177.369 176.117 -0.218 0.000 0.987 76 I CA -0.298 60.836 61.300 -0.278 0.000 1.225 76 I CB 1.004 38.690 38.000 -0.524 0.000 1.366 76 I HN 0.614 nan 8.210 nan 0.000 0.466 77 R N 4.417 124.783 120.500 -0.223 0.000 2.476 77 R HA 0.468 4.807 4.340 -0.002 0.000 0.276 77 R C -0.007 176.189 176.300 -0.173 0.000 0.941 77 R CA -0.113 55.889 56.100 -0.164 0.000 1.088 77 R CB 0.905 31.121 30.300 -0.141 0.000 1.216 77 R HN 0.725 nan 8.270 nan 0.000 0.533 78 G N 0.760 109.389 108.800 -0.284 0.000 2.556 78 G HA2 0.447 4.406 3.960 -0.002 0.000 0.294 78 G HA3 0.447 4.406 3.960 -0.002 0.000 0.294 78 G C -1.891 172.735 174.900 -0.455 0.000 1.516 78 G CA -0.817 44.156 45.100 -0.212 0.000 0.824 78 G HN 0.043 nan 8.290 nan 0.000 0.535 79 F N 1.178 121.177 119.950 0.082 0.000 2.402 79 F HA 0.611 5.137 4.527 -0.000 0.000 0.355 79 F C 0.546 176.460 175.800 0.189 0.000 1.123 79 F CA -0.685 57.426 58.000 0.186 0.000 1.021 79 F CB 2.369 41.588 39.000 0.364 0.000 1.160 79 F HN 0.303 nan 8.300 nan 0.000 0.451 80 K N 3.247 123.707 120.400 0.099 0.000 2.270 80 K HA 0.315 4.634 4.320 -0.002 0.000 0.255 80 K C -0.786 175.278 176.600 -0.893 0.000 0.936 80 K CA -0.723 55.347 56.287 -0.361 0.000 0.809 80 K CB 1.619 33.934 32.500 -0.309 0.000 1.131 80 K HN 0.693 nan 8.250 nan 0.000 0.427 81 Q N 2.234 121.042 119.800 -1.653 0.000 2.304 81 Q HA 0.112 4.450 4.340 -0.002 0.000 0.260 81 Q C -1.059 174.291 176.000 -1.083 0.000 0.965 81 Q CA 0.289 54.971 55.803 -1.868 0.000 0.898 81 Q CB 1.278 28.833 28.738 -1.971 0.000 1.196 81 Q HN 0.639 nan 8.270 nan 0.000 0.402 82 T N 2.033 116.041 114.554 -0.910 0.000 2.896 82 T HA 0.403 4.752 4.350 -0.002 0.000 0.297 82 T C -0.806 173.435 174.700 -0.765 0.000 1.108 82 T CA -0.458 61.249 62.100 -0.654 0.000 1.004 82 T CB 1.006 69.546 68.868 -0.546 0.000 1.159 82 T HN 0.790 nan 8.240 nan 0.000 0.499 83 H N 0.435 119.293 119.070 -0.353 0.000 3.233 83 H HA 0.366 4.921 4.556 -0.002 0.000 0.263 83 H C 0.581 175.866 175.328 -0.072 0.000 1.168 83 H CA -0.369 55.457 56.048 -0.370 0.000 1.159 83 H CB 0.629 29.871 29.762 -0.867 0.000 1.593 83 H HN 0.474 nan 8.280 nan 0.000 0.580 84 Q N 3.417 123.280 119.800 0.105 0.000 2.263 84 Q HA -0.008 4.331 4.340 -0.002 0.000 0.289 84 Q C -1.605 174.650 176.000 0.426 0.000 1.061 84 Q CA -1.172 54.768 55.803 0.228 0.000 0.927 84 Q CB 1.043 29.855 28.738 0.124 0.000 1.154 84 Q HN 0.212 nan 8.270 nan 0.000 0.378 85 P HA 0.022 nan 4.420 nan 0.000 0.224 85 P C -0.471 176.825 177.300 -0.006 0.000 1.159 85 P CA 0.495 63.631 63.100 0.061 0.000 0.824 85 P CB 0.528 32.343 31.700 0.193 0.000 0.833 86 S N -2.213 113.522 115.700 0.058 0.000 2.596 86 S HA 0.474 4.942 4.470 -0.002 0.000 0.270 86 S C -2.614 171.865 174.600 -0.202 0.000 1.155 86 S CA -1.323 56.860 58.200 -0.028 0.000 0.827 86 S CB 1.538 64.810 63.200 0.121 0.000 1.130 86 S HN -0.217 nan 8.310 nan 0.000 0.467 87 P HA 0.046 nan 4.420 nan 0.000 0.230 87 P C 0.292 177.108 177.300 -0.807 0.000 1.158 87 P CA 0.813 63.344 63.100 -0.948 0.000 0.769 87 P CB -0.243 30.257 31.700 -2.000 0.000 0.807 88 W N -0.755 120.389 121.300 -0.261 0.000 2.576 88 W HA 0.120 4.779 4.660 -0.001 0.000 0.275 88 W C 2.142 178.566 176.519 -0.159 0.000 1.241 88 W CA -0.245 57.015 57.345 -0.141 0.000 1.328 88 W CB -0.593 28.808 29.460 -0.097 0.000 1.092 88 W HN -0.227 nan 8.180 nan 0.000 0.586 89 I N 0.150 120.710 120.570 -0.017 0.000 2.584 89 I HA -0.098 4.071 4.170 -0.002 0.000 0.255 89 I C 1.262 177.349 176.117 -0.051 0.000 1.145 89 I CA 0.984 62.206 61.300 -0.130 0.000 1.462 89 I CB -1.427 36.424 38.000 -0.248 0.000 1.102 89 I HN 0.147 nan 8.210 nan 0.000 0.433 90 N N 0.940 119.612 118.700 -0.047 0.000 6.506 90 N HA -0.209 4.530 4.740 -0.002 0.000 0.396 90 N C -0.288 175.255 175.510 0.055 0.000 0.931 90 N CA 1.050 54.089 53.050 -0.020 0.000 1.204 90 N CB -0.426 38.060 38.487 -0.001 0.000 0.829 90 N HN 0.175 nan 8.380 nan 0.000 0.351 91 D N -0.920 119.523 120.400 0.072 0.000 2.506 91 D HA 0.757 5.395 4.640 -0.002 0.000 0.254 91 D C -0.728 175.701 176.300 0.215 0.000 1.089 91 D CA 0.140 54.194 54.000 0.090 0.000 1.050 91 D CB 0.938 41.739 40.800 0.002 0.000 1.221 91 D HN 0.460 nan 8.370 nan 0.000 0.589 92 Y N -3.632 116.737 120.300 0.115 0.000 2.702 92 Y HA 0.437 4.986 4.550 -0.001 0.000 0.336 92 Y C 0.127 176.246 175.900 0.365 0.000 1.203 92 Y CA -0.924 57.271 58.100 0.159 0.000 1.072 92 Y CB 0.667 39.097 38.460 -0.050 0.000 1.327 92 Y HN 0.520 nan 8.280 nan 0.000 0.456 93 G N 2.041 111.240 108.800 0.665 0.000 2.350 93 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.298 93 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.298 93 G C -0.723 174.316 174.900 0.232 0.000 1.037 93 G CA 0.406 45.839 45.100 0.556 0.000 1.074 93 G HN 1.002 nan 8.290 nan 0.000 0.511 94 Q N -0.769 119.055 119.800 0.040 0.000 2.331 94 Q HA 0.814 5.153 4.340 -0.002 0.000 0.267 94 Q C -0.323 175.281 176.000 -0.660 0.000 1.006 94 Q CA -1.217 54.339 55.803 -0.410 0.000 0.818 94 Q CB 1.916 30.370 28.738 -0.473 0.000 1.276 94 Q HN 1.015 nan 8.270 nan 0.000 0.450 95 F N -0.765 118.662 119.950 -0.873 0.000 2.686 95 F HA 0.827 5.352 4.527 -0.002 0.000 0.311 95 F C -1.250 174.200 175.800 -0.582 0.000 1.128 95 F CA -0.777 56.741 58.000 -0.804 0.000 0.946 95 F CB 1.600 40.221 39.000 -0.632 0.000 1.336 95 F HN 0.689 nan 8.300 nan 0.000 0.457 96 S N 1.997 117.637 115.700 -0.100 0.000 2.661 96 S HA 0.844 5.312 4.470 -0.002 0.000 0.285 96 S C -1.669 173.057 174.600 0.210 0.000 1.138 96 S CA -0.748 57.453 58.200 0.001 0.000 0.855 96 S CB 2.022 65.295 63.200 0.122 0.000 1.136 96 S HN 1.214 nan 8.310 nan 0.000 0.484 97 I N 0.954 121.648 120.570 0.207 0.000 2.730 97 I HA 0.788 4.957 4.170 -0.002 0.000 0.298 97 I C -1.924 174.299 176.117 0.177 0.000 1.089 97 I CA -1.190 60.216 61.300 0.176 0.000 1.041 97 I CB 2.132 40.191 38.000 0.098 0.000 1.235 97 I HN 0.905 nan 8.210 nan 0.000 0.423 98 M N 10.104 129.759 119.600 0.091 0.000 2.234 98 M HA 0.537 5.015 4.480 -0.002 0.000 0.267 98 M C -2.939 173.309 176.300 -0.086 0.000 1.022 98 M CA -1.734 53.608 55.300 0.071 0.000 0.993 98 M CB 2.218 34.826 32.600 0.014 0.000 1.836 98 M HN 0.144 nan 8.290 nan 0.000 0.479 99 P HA 0.605 nan 4.420 nan 0.000 0.290 99 P C -1.129 176.013 177.300 -0.263 0.000 1.276 99 P CA -0.296 62.597 63.100 -0.346 0.000 0.808 99 P CB 0.782 32.031 31.700 -0.751 0.000 0.966 100 I N -0.606 119.841 120.570 -0.206 0.000 3.354 100 I HA 0.799 4.968 4.170 -0.002 0.000 0.316 100 I C -1.497 174.553 176.117 -0.112 0.000 1.182 100 I CA -1.416 59.574 61.300 -0.516 0.000 0.942 100 I CB 2.234 39.955 38.000 -0.465 0.000 1.299 100 I HN 0.069 nan 8.210 nan 0.000 0.473 101 V N 0.629 120.482 119.914 -0.102 0.000 3.048 101 V HA 0.816 4.935 4.120 -0.002 0.000 0.303 101 V C 0.406 176.606 176.094 0.177 0.000 1.214 101 V CA 0.657 63.023 62.300 0.110 0.000 0.984 101 V CB 1.344 33.278 31.823 0.185 0.000 1.054 101 V HN 1.470 nan 8.190 nan 0.000 0.430 102 G N 3.681 112.592 108.800 0.184 0.000 3.050 102 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.234 102 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.234 102 G C -0.575 174.415 174.900 0.151 0.000 1.521 102 G CA -0.119 45.069 45.100 0.146 0.000 1.090 102 G HN 0.688 nan 8.290 nan 0.000 0.556 103 Q N 2.175 121.999 119.800 0.041 0.000 2.235 103 Q HA 0.488 4.827 4.340 -0.002 0.000 0.256 103 Q C -2.373 173.447 176.000 -0.300 0.000 0.951 103 Q CA -1.735 54.005 55.803 -0.105 0.000 0.890 103 Q CB 1.843 30.518 28.738 -0.105 0.000 1.279 103 Q HN 0.460 nan 8.270 nan 0.000 0.444 104 P HA 0.031 nan 4.420 nan 0.000 0.268 104 P C -0.477 176.607 177.300 -0.360 0.000 1.485 104 P CA 0.029 62.606 63.100 -0.871 0.000 1.102 104 P CB -0.129 30.950 31.700 -1.036 0.000 1.501 105 V N 0.922 120.697 119.914 -0.233 0.000 2.459 105 V HA 0.393 4.512 4.120 -0.002 0.000 0.295 105 V C 0.686 176.764 176.094 -0.027 0.000 1.029 105 V CA -0.690 61.555 62.300 -0.091 0.000 0.874 105 V CB 1.504 33.292 31.823 -0.060 0.000 0.985 105 V HN 0.215 nan 8.190 nan 0.000 0.438 106 F N 2.141 122.015 119.950 -0.126 0.000 2.446 106 F HA 0.231 4.757 4.527 -0.002 0.000 0.292 106 F C 1.383 177.130 175.800 -0.089 0.000 1.096 106 F CA 0.322 58.256 58.000 -0.109 0.000 1.438 106 F CB 0.235 39.156 39.000 -0.131 0.000 1.107 106 F HN 0.789 nan 8.300 nan 0.000 0.546 107 D N 2.103 122.491 120.400 -0.019 0.000 2.531 107 D HA -0.145 4.494 4.640 -0.002 0.000 0.239 107 D C 1.119 177.318 176.300 -0.167 0.000 1.144 107 D CA 0.568 54.523 54.000 -0.074 0.000 0.869 107 D CB 0.809 41.596 40.800 -0.021 0.000 1.160 107 D HN 0.669 nan 8.370 nan 0.000 0.484 108 E N 2.755 122.832 120.200 -0.205 0.000 2.401 108 E HA -0.204 4.144 4.350 -0.002 0.000 0.199 108 E C 0.708 177.229 176.600 -0.133 0.000 1.023 108 E CA 1.102 57.380 56.400 -0.205 0.000 0.859 108 E CB 0.043 29.617 29.700 -0.210 0.000 0.780 108 E HN 0.608 nan 8.360 nan 0.000 0.523 109 E N 0.939 121.081 120.200 -0.097 0.000 2.201 109 E HA 0.030 4.379 4.350 -0.002 0.000 0.193 109 E C 1.858 178.427 176.600 -0.051 0.000 0.957 109 E CA 0.172 56.527 56.400 -0.074 0.000 0.858 109 E CB 0.091 29.756 29.700 -0.059 0.000 0.816 109 E HN 0.200 nan 8.360 nan 0.000 0.475 110 K N 1.275 121.649 120.400 -0.043 0.000 2.228 110 K HA -0.036 4.283 4.320 -0.002 0.000 0.202 110 K C 2.233 178.840 176.600 0.012 0.000 1.051 110 K CA 0.637 56.914 56.287 -0.016 0.000 0.960 110 K CB 0.047 32.537 32.500 -0.017 0.000 0.743 110 K HN 0.087 nan 8.250 nan 0.000 0.458 111 R N 0.690 121.187 120.500 -0.004 0.000 2.276 111 R HA 0.203 4.542 4.340 -0.002 0.000 0.196 111 R C 0.721 177.100 176.300 0.131 0.000 0.961 111 R CA 0.146 56.282 56.100 0.059 0.000 1.024 111 R CB -0.044 30.229 30.300 -0.044 0.000 0.940 111 R HN -0.113 nan 8.270 nan 0.000 0.480 112 A N 1.519 124.351 122.820 0.020 0.000 2.466 112 A HA 0.263 4.581 4.320 -0.002 0.000 0.238 112 A C -0.147 177.427 177.584 -0.017 0.000 1.074 112 A CA 0.220 52.248 52.037 -0.016 0.000 0.774 112 A CB 0.596 19.550 19.000 -0.077 0.000 1.015 112 A HN 0.395 nan 8.150 nan 0.000 0.498 113 S N 0.218 115.899 115.700 -0.031 0.000 2.536 113 S HA 0.503 4.972 4.470 -0.002 0.000 0.287 113 S C -0.981 173.652 174.600 0.056 0.000 1.101 113 S CA -0.560 57.617 58.200 -0.039 0.000 0.950 113 S CB 0.348 63.516 63.200 -0.053 0.000 1.056 113 S HN 0.589 nan 8.310 nan 0.000 0.481 114 W N 4.434 125.714 121.300 -0.034 0.000 2.231 114 W HA 0.370 5.028 4.660 -0.003 0.000 0.341 114 W C 0.140 176.735 176.519 0.126 0.000 1.298 114 W CA 0.558 57.909 57.345 0.011 0.000 1.266 114 W CB 0.351 29.779 29.460 -0.053 0.000 1.172 114 W HN 0.578 nan 8.180 nan 0.000 0.568 115 F N 1.187 121.222 119.950 0.142 0.000 2.711 115 F HA 0.881 5.407 4.527 -0.002 0.000 0.313 115 F C -1.077 174.771 175.800 0.080 0.000 1.141 115 F CA -2.002 56.060 58.000 0.104 0.000 0.941 115 F CB 0.514 39.525 39.000 0.018 0.000 1.349 115 F HN 0.393 nan 8.300 nan 0.000 0.464 116 A N 0.252 122.970 122.820 -0.170 0.000 2.430 116 A HA 0.556 4.875 4.320 -0.002 0.000 0.300 116 A C 0.027 177.510 177.584 -0.168 0.000 1.124 116 A CA -0.699 51.113 52.037 -0.374 0.000 0.766 116 A CB 0.637 19.595 19.000 -0.071 0.000 1.328 116 A HN 0.987 nan 8.150 nan 0.000 0.424 117 H N 0.377 119.409 119.070 -0.063 0.000 2.457 117 H HA -0.024 4.531 4.556 -0.002 0.000 0.294 117 H C 0.920 176.333 175.328 0.142 0.000 1.064 117 H CA 1.651 57.764 56.048 0.108 0.000 1.330 117 H CB 0.228 30.015 29.762 0.042 0.000 1.395 117 H HN 0.642 nan 8.280 nan 0.000 0.541 118 K N 0.291 120.805 120.400 0.190 0.000 2.504 118 K HA 0.007 4.326 4.320 -0.002 0.000 0.195 118 K C 1.494 178.166 176.600 0.120 0.000 1.036 118 K CA 0.580 56.950 56.287 0.139 0.000 0.984 118 K CB 0.353 32.914 32.500 0.100 0.000 0.788 118 K HN 0.134 nan 8.250 nan 0.000 0.488 119 G N 1.227 110.121 108.800 0.157 0.000 3.805 119 G HA2 0.009 3.968 3.960 -0.002 0.000 0.290 119 G HA3 0.009 3.968 3.960 -0.002 0.000 0.290 119 G C -0.642 174.369 174.900 0.184 0.000 1.077 119 G CA -0.199 45.007 45.100 0.177 0.000 0.852 119 G HN 0.137 nan 8.290 nan 0.000 0.531 120 E N 0.213 120.497 120.200 0.140 0.000 2.308 120 E HA 0.508 4.857 4.350 -0.002 0.000 0.275 120 E C -1.753 174.820 176.600 -0.045 0.000 0.890 120 E CA -0.552 55.875 56.400 0.044 0.000 0.754 120 E CB 2.768 32.606 29.700 0.230 0.000 1.207 120 E HN -0.103 nan 8.360 nan 0.000 0.426 121 V N 2.566 122.321 119.914 -0.264 0.000 2.407 121 V HA 0.665 4.784 4.120 -0.002 0.000 0.291 121 V C -0.581 175.294 176.094 -0.365 0.000 1.018 121 V CA -0.549 61.626 62.300 -0.207 0.000 0.842 121 V CB 1.273 33.039 31.823 -0.095 0.000 0.996 121 V HN 0.725 nan 8.190 nan 0.000 0.426 122 A N 3.886 126.618 122.820 -0.147 0.000 2.310 122 A HA 0.856 5.175 4.320 -0.002 0.000 0.304 122 A C 0.109 177.608 177.584 -0.142 0.000 1.231 122 A CA -0.311 51.698 52.037 -0.046 0.000 0.799 122 A CB 1.021 20.114 19.000 0.154 0.000 1.162 122 A HN 0.879 nan 8.150 nan 0.000 0.486 123 T N -0.426 113.968 114.554 -0.267 0.000 2.907 123 T HA 0.704 5.053 4.350 -0.002 0.000 0.290 123 T C -2.496 171.883 174.700 -0.534 0.000 1.066 123 T CA -1.848 59.970 62.100 -0.470 0.000 1.012 123 T CB 1.689 70.094 68.868 -0.771 0.000 1.184 123 T HN 0.104 nan 8.240 nan 0.000 0.522 124 P HA 0.046 nan 4.420 nan 0.000 0.225 124 P C 0.795 177.968 177.300 -0.211 0.000 1.156 124 P CA 0.660 63.370 63.100 -0.649 0.000 0.787 124 P CB -0.305 30.578 31.700 -1.362 0.000 0.802 125 Y N -3.637 116.622 120.300 -0.069 0.000 2.481 125 Y HA 0.396 4.944 4.550 -0.003 0.000 0.258 125 Y C 0.461 176.442 175.900 0.136 0.000 1.103 125 Y CA -0.896 57.272 58.100 0.114 0.000 1.287 125 Y CB -0.289 38.265 38.460 0.157 0.000 1.108 125 Y HN -0.162 nan 8.280 nan 0.000 0.529 126 Y N 0.339 120.396 120.300 -0.404 0.000 2.513 126 Y HA 0.529 5.078 4.550 -0.002 0.000 0.340 126 Y C -2.322 173.466 175.900 -0.186 0.000 1.055 126 Y CA -2.529 55.422 58.100 -0.250 0.000 1.020 126 Y CB 1.480 39.805 38.460 -0.225 0.000 1.301 126 Y HN 0.026 nan 8.280 nan 0.000 0.453 127 Y N 6.006 125.783 120.300 -0.872 0.000 2.421 127 Y HA 0.547 5.097 4.550 -0.001 0.000 0.339 127 Y C -1.514 173.893 175.900 -0.820 0.000 0.996 127 Y CA -0.863 56.820 58.100 -0.694 0.000 1.046 127 Y CB 1.413 39.681 38.460 -0.321 0.000 1.226 127 Y HN 0.692 nan 8.280 nan 0.000 0.445 128 K N 5.734 125.492 120.400 -1.069 0.000 2.427 128 K HA 0.790 5.109 4.320 -0.002 0.000 0.252 128 K C -2.445 173.826 176.600 -0.548 0.000 0.931 128 K CA -0.795 55.119 56.287 -0.621 0.000 0.793 128 K CB 2.206 34.492 32.500 -0.356 0.000 1.211 128 K HN 0.549 nan 8.250 nan 0.000 0.426 129 V N 4.479 124.296 119.914 -0.161 0.000 2.971 129 V HA 0.419 4.538 4.120 -0.002 0.000 0.309 129 V C -1.957 174.253 176.094 0.195 0.000 1.130 129 V CA -0.759 61.563 62.300 0.036 0.000 0.964 129 V CB 1.850 33.766 31.823 0.156 0.000 1.029 129 V HN 0.814 nan 8.190 nan 0.000 0.427 130 Y N 6.094 126.463 120.300 0.115 0.000 2.367 130 Y HA 0.587 5.136 4.550 -0.002 0.000 0.342 130 Y C -0.325 175.690 175.900 0.192 0.000 0.979 130 Y CA -0.712 57.469 58.100 0.135 0.000 1.161 130 Y CB 1.035 39.561 38.460 0.109 0.000 1.155 130 Y HN 0.560 nan 8.280 nan 0.000 0.503 131 L N 7.756 128.818 121.223 -0.269 0.000 2.312 131 L HA 0.321 4.660 4.340 -0.002 0.000 0.287 131 L C 1.250 177.844 176.870 -0.461 0.000 1.091 131 L CA -0.143 54.589 54.840 -0.180 0.000 0.846 131 L CB 0.701 42.785 42.059 0.041 0.000 1.219 131 L HN 0.912 nan 8.230 nan 0.000 0.439 132 A N 2.521 125.158 122.820 -0.304 0.000 2.015 132 A HA -0.117 4.202 4.320 -0.002 0.000 0.219 132 A C 1.874 179.378 177.584 -0.132 0.000 1.163 132 A CA 1.195 53.095 52.037 -0.229 0.000 0.646 132 A CB -0.137 18.914 19.000 0.084 0.000 0.806 132 A HN 0.787 nan 8.150 nan 0.000 0.448 133 E N -1.441 118.672 120.200 -0.144 0.000 2.489 133 E HA -0.016 4.333 4.350 -0.002 0.000 0.193 133 E C 0.555 176.949 176.600 -0.342 0.000 1.057 133 E CA 0.138 56.408 56.400 -0.217 0.000 0.866 133 E CB 0.092 29.655 29.700 -0.227 0.000 0.916 133 E HN 0.695 nan 8.360 nan 0.000 0.500 134 H N -0.860 118.189 119.070 -0.035 0.000 3.440 134 H HA 0.040 4.595 4.556 -0.002 0.000 0.259 134 H C -0.038 175.282 175.328 -0.013 0.000 1.120 134 H CA 0.170 56.215 56.048 -0.005 0.000 1.191 134 H CB 0.745 30.509 29.762 0.003 0.000 1.537 134 H HN 0.051 nan 8.280 nan 0.000 0.547 135 D N 0.999 121.387 120.400 -0.020 0.000 2.699 135 D HA -0.175 4.464 4.640 -0.002 0.000 0.239 135 D C -0.679 175.665 176.300 0.074 0.000 1.136 135 D CA 0.354 54.371 54.000 0.028 0.000 0.668 135 D CB -1.588 39.311 40.800 0.166 0.000 1.060 135 D HN 0.409 nan 8.370 nan 0.000 0.429 136 I N -0.048 120.477 120.570 -0.075 0.000 2.545 136 I HA 0.365 4.534 4.170 -0.002 0.000 0.292 136 I C 0.209 176.346 176.117 0.034 0.000 1.040 136 I CA -1.201 60.085 61.300 -0.023 0.000 1.068 136 I CB 2.185 40.122 38.000 -0.105 0.000 1.251 136 I HN -0.219 nan 8.210 nan 0.000 0.424 137 V N 4.528 124.516 119.914 0.124 0.000 2.481 137 V HA 0.444 4.563 4.120 -0.002 0.000 0.286 137 V C -0.007 176.142 176.094 0.092 0.000 1.042 137 V CA -0.195 62.204 62.300 0.164 0.000 0.928 137 V CB 1.766 33.697 31.823 0.180 0.000 0.986 137 V HN 0.730 nan 8.190 nan 0.000 0.462 138 T N 4.984 119.583 114.554 0.075 0.000 2.812 138 T HA 0.514 4.863 4.350 -0.002 0.000 0.282 138 T C -0.619 173.999 174.700 -0.137 0.000 0.990 138 T CA -0.559 61.528 62.100 -0.021 0.000 0.960 138 T CB 1.149 69.930 68.868 -0.144 0.000 0.948 138 T HN 0.741 nan 8.240 nan 0.000 0.438 139 E N 3.073 123.148 120.200 -0.208 0.000 2.238 139 E HA 0.706 5.055 4.350 -0.002 0.000 0.267 139 E C -0.517 175.836 176.600 -0.411 0.000 0.887 139 E CA -0.906 55.328 56.400 -0.277 0.000 0.769 139 E CB 2.227 31.870 29.700 -0.095 0.000 1.187 139 E HN 0.636 nan 8.360 nan 0.000 0.416 140 M N -0.439 118.858 119.600 -0.506 0.000 2.433 140 M HA 0.616 5.095 4.480 -0.002 0.000 0.290 140 M C -1.221 174.818 176.300 -0.435 0.000 1.173 140 M CA -0.811 54.043 55.300 -0.743 0.000 0.905 140 M CB 2.295 34.160 32.600 -1.224 0.000 1.692 140 M HN 0.376 nan 8.290 nan 0.000 0.462 141 T N 0.220 114.534 114.554 -0.399 0.000 3.031 141 T HA 0.729 5.078 4.350 -0.002 0.000 0.305 141 T C -3.215 171.366 174.700 -0.198 0.000 0.985 141 T CA -1.250 60.762 62.100 -0.146 0.000 1.008 141 T CB 1.704 70.581 68.868 0.015 0.000 1.005 141 T HN 0.592 nan 8.240 nan 0.000 0.444 142 P HA 0.501 nan 4.420 nan 0.000 0.287 142 P C 0.067 177.396 177.300 0.047 0.000 1.279 142 P CA -0.331 62.729 63.100 -0.067 0.000 0.867 142 P CB 1.726 33.449 31.700 0.037 0.000 1.127 143 T N -2.731 111.857 114.554 0.057 0.000 2.855 143 T HA 0.311 4.660 4.350 -0.002 0.000 0.275 143 T C 1.177 175.958 174.700 0.137 0.000 1.022 143 T CA -0.355 61.798 62.100 0.088 0.000 0.977 143 T CB 0.228 69.135 68.868 0.065 0.000 1.559 143 T HN 0.314 nan 8.240 nan 0.000 0.600 144 E N 0.116 120.391 120.200 0.124 0.000 2.152 144 E HA -0.004 4.345 4.350 -0.002 0.000 0.192 144 E C 1.881 178.581 176.600 0.168 0.000 0.983 144 E CA 0.786 57.273 56.400 0.143 0.000 0.818 144 E CB 0.051 29.807 29.700 0.093 0.000 0.758 144 E HN 0.461 nan 8.360 nan 0.000 0.467 145 R N -1.145 119.447 120.500 0.153 0.000 2.541 145 R HA 0.336 4.675 4.340 -0.002 0.000 0.332 145 R C -0.186 176.244 176.300 0.217 0.000 0.951 145 R CA -0.053 56.154 56.100 0.179 0.000 1.136 145 R CB 1.654 32.025 30.300 0.119 0.000 1.449 145 R HN -0.066 nan 8.270 nan 0.000 0.531 146 A N 0.349 123.277 122.820 0.179 0.000 2.485 146 A HA 0.818 5.137 4.320 -0.002 0.000 0.292 146 A C -1.418 176.179 177.584 0.022 0.000 1.147 146 A CA -0.650 51.472 52.037 0.142 0.000 0.750 146 A CB 2.163 21.217 19.000 0.090 0.000 1.331 146 A HN -0.054 nan 8.150 nan 0.000 0.419 147 V N -0.055 119.783 119.914 -0.127 0.000 3.087 147 V HA 0.701 4.820 4.120 -0.002 0.000 0.306 147 V C -1.966 173.914 176.094 -0.357 0.000 1.187 147 V CA -0.576 61.476 62.300 -0.414 0.000 0.999 147 V CB 2.034 33.201 31.823 -1.092 0.000 1.049 147 V HN 1.183 nan 8.190 nan 0.000 0.431 148 L N 4.639 125.613 121.223 -0.416 0.000 2.341 148 L HA 0.741 5.080 4.340 -0.002 0.000 0.278 148 L C -1.393 175.143 176.870 -0.557 0.000 1.005 148 L CA 0.121 54.765 54.840 -0.327 0.000 0.818 148 L CB 1.561 43.506 42.059 -0.190 0.000 1.259 148 L HN 0.573 nan 8.230 nan 0.000 0.418 149 F N 3.922 123.626 119.950 -0.411 0.000 2.469 149 F HA 0.617 5.142 4.527 -0.003 0.000 0.332 149 F C 0.123 175.564 175.800 -0.598 0.000 1.103 149 F CA -0.455 57.176 58.000 -0.615 0.000 0.979 149 F CB 1.632 40.120 39.000 -0.853 0.000 1.137 149 F HN 0.389 nan 8.300 nan 0.000 0.463 150 R N 3.946 124.202 120.500 -0.406 0.000 2.409 150 R HA 0.498 4.837 4.340 -0.002 0.000 0.313 150 R C -1.958 174.144 176.300 -0.330 0.000 0.953 150 R CA -0.458 55.475 56.100 -0.278 0.000 0.849 150 R CB 0.662 30.899 30.300 -0.105 0.000 1.171 150 R HN 0.562 nan 8.270 nan 0.000 0.458 151 F N 2.630 122.612 119.950 0.054 0.000 2.385 151 F HA 0.287 4.813 4.527 -0.003 0.000 0.360 151 F C 0.376 176.120 175.800 -0.093 0.000 1.122 151 F CA -0.779 57.162 58.000 -0.100 0.000 1.090 151 F CB 2.182 41.061 39.000 -0.201 0.000 1.150 151 F HN 0.303 nan 8.300 nan 0.000 0.472 152 T N 4.654 119.243 114.554 0.058 0.000 2.727 152 T HA 0.318 4.667 4.350 -0.002 0.000 0.298 152 T C -0.283 174.428 174.700 0.019 0.000 0.942 152 T CA -0.224 61.926 62.100 0.085 0.000 0.997 152 T CB -0.131 68.798 68.868 0.101 0.000 0.917 152 T HN 0.161 nan 8.240 nan 0.000 0.487 153 F N 5.164 125.213 119.950 0.166 0.000 2.380 153 F HA 0.469 4.994 4.527 -0.004 0.000 0.321 153 F C -1.536 174.332 175.800 0.114 0.000 1.103 153 F CA -2.015 56.068 58.000 0.137 0.000 1.067 153 F CB 0.964 40.040 39.000 0.126 0.000 1.265 153 F HN 0.339 nan 8.300 nan 0.000 0.517 154 P HA 0.139 nan 4.420 nan 0.000 0.287 154 P C -1.365 176.037 177.300 0.169 0.000 1.296 154 P CA -0.653 62.576 63.100 0.215 0.000 0.811 154 P CB 0.638 32.453 31.700 0.193 0.000 1.211 155 E N 0.693 120.961 120.200 0.112 0.000 2.328 155 E HA 0.120 4.469 4.350 -0.002 0.000 0.265 155 E C -0.412 176.221 176.600 0.056 0.000 1.057 155 E CA 0.225 56.665 56.400 0.068 0.000 0.916 155 E CB -0.269 29.462 29.700 0.051 0.000 0.993 155 E HN 0.259 nan 8.360 nan 0.000 0.446 156 N N 3.469 122.178 118.700 0.016 0.000 2.555 156 N HA 0.039 4.777 4.740 -0.002 0.000 0.265 156 N C -0.982 174.462 175.510 -0.110 0.000 1.135 156 N CA -0.468 52.574 53.050 -0.014 0.000 0.925 156 N CB 1.566 40.063 38.487 0.016 0.000 1.662 156 N HN 0.354 nan 8.380 nan 0.000 0.489 157 D N -0.135 120.167 120.400 -0.163 0.000 2.323 157 D HA 0.034 4.673 4.640 -0.002 0.000 0.209 157 D C -0.221 175.649 176.300 -0.717 0.000 0.973 157 D CA 1.228 54.991 54.000 -0.396 0.000 0.874 157 D CB 0.172 40.709 40.800 -0.439 0.000 0.930 157 D HN 0.390 nan 8.370 nan 0.000 0.521 158 H N -0.063 118.860 119.070 -0.245 0.000 2.380 158 H HA 0.352 4.908 4.556 -0.001 0.000 0.231 158 H C -0.501 174.379 175.328 -0.745 0.000 1.415 158 H CA -0.235 55.513 56.048 -0.501 0.000 1.433 158 H CB 0.293 29.929 29.762 -0.210 0.000 1.544 158 H HN -0.183 nan 8.280 nan 0.000 0.503 159 S N 1.870 117.108 115.700 -0.769 0.000 2.462 159 S HA 0.522 4.991 4.470 -0.002 0.000 0.294 159 S C -0.506 173.432 174.600 -1.104 0.000 1.144 159 S CA -0.465 57.297 58.200 -0.730 0.000 1.088 159 S CB 0.834 63.569 63.200 -0.774 0.000 1.009 159 S HN 0.331 nan 8.310 nan 0.000 0.484 160 Y N 0.128 120.209 120.300 -0.365 0.000 2.634 160 Y HA 0.697 5.247 4.550 -0.000 0.000 0.340 160 Y C -0.369 175.370 175.900 -0.268 0.000 1.058 160 Y CA -1.236 56.597 58.100 -0.445 0.000 1.081 160 Y CB 1.326 39.560 38.460 -0.376 0.000 1.295 160 Y HN 0.288 nan 8.280 nan 0.000 0.487 161 V N 2.281 122.120 119.914 -0.125 0.000 2.488 161 V HA 0.358 4.476 4.120 -0.002 0.000 0.293 161 V C -0.847 175.224 176.094 -0.038 0.000 1.027 161 V CA -0.845 61.399 62.300 -0.094 0.000 0.862 161 V CB 1.486 33.284 31.823 -0.042 0.000 1.008 161 V HN 0.553 nan 8.190 nan 0.000 0.428 162 V N 5.679 125.587 119.914 -0.009 0.000 2.546 162 V HA 0.485 4.604 4.120 -0.002 0.000 0.284 162 V C -0.041 176.131 176.094 0.128 0.000 1.050 162 V CA -0.392 61.941 62.300 0.054 0.000 0.981 162 V CB 1.854 33.673 31.823 -0.005 0.000 0.990 162 V HN 0.585 nan 8.190 nan 0.000 0.474 163 V N 3.567 123.611 119.914 0.216 0.000 2.444 163 V HA 0.436 4.555 4.120 -0.002 0.000 0.294 163 V C -0.717 175.597 176.094 0.367 0.000 1.022 163 V CA -0.503 61.959 62.300 0.271 0.000 0.850 163 V CB 1.879 33.876 31.823 0.290 0.000 0.992 163 V HN 0.921 nan 8.190 nan 0.000 0.426 164 D N 3.978 124.595 120.400 0.362 0.000 2.453 164 D HA 0.539 5.178 4.640 -0.002 0.000 0.238 164 D C 0.500 177.152 176.300 0.586 0.000 1.088 164 D CA -0.356 53.954 54.000 0.516 0.000 0.854 164 D CB 2.079 43.061 40.800 0.303 0.000 1.076 164 D HN 0.569 nan 8.370 nan 0.000 0.533 165 A N 3.906 127.073 122.820 0.578 0.000 2.278 165 A HA 0.319 4.638 4.320 -0.002 0.000 0.212 165 A C 0.353 178.260 177.584 0.540 0.000 1.213 165 A CA -0.130 52.206 52.037 0.498 0.000 0.840 165 A CB -0.676 18.616 19.000 0.486 0.000 0.866 165 A HN 0.539 nan 8.150 nan 0.000 0.489 166 F N -0.588 119.450 119.950 0.147 0.000 2.182 166 F HA -0.196 4.329 4.527 -0.002 0.000 0.318 166 F C 0.640 176.204 175.800 -0.394 0.000 0.140 166 F CA 0.597 58.499 58.000 -0.163 0.000 0.912 166 F CB -0.921 38.073 39.000 -0.010 0.000 4.133 166 F HN 0.589 nan 8.300 nan 0.000 0.139 167 D N 0.185 120.430 120.400 -0.258 0.000 2.541 167 D HA 0.357 4.996 4.640 -0.002 0.000 0.276 167 D C 0.264 176.594 176.300 0.050 0.000 1.190 167 D CA 0.255 54.138 54.000 -0.195 0.000 1.095 167 D CB 0.479 41.149 40.800 -0.215 0.000 1.173 167 D HN 0.480 nan 8.370 nan 0.000 0.604 168 K N -1.540 118.901 120.400 0.069 0.000 3.407 168 K HA -0.071 4.247 4.320 -0.002 0.000 0.312 168 K C 0.327 177.007 176.600 0.134 0.000 1.302 168 K CA 1.173 57.522 56.287 0.103 0.000 0.931 168 K CB -2.152 30.418 32.500 0.116 0.000 1.257 168 K HN 1.301 nan 8.250 nan 0.000 0.454 169 G N 0.144 109.031 108.800 0.146 0.000 3.199 169 G HA2 0.078 4.037 3.960 -0.002 0.000 0.680 169 G HA3 0.078 4.037 3.960 -0.002 0.000 0.680 169 G C -0.273 174.762 174.900 0.226 0.000 1.197 169 G CA 0.028 45.233 45.100 0.175 0.000 1.143 169 G HN 0.762 nan 8.290 nan 0.000 0.492 170 S N 0.955 116.772 115.700 0.194 0.000 2.794 170 S HA 0.927 5.395 4.470 -0.002 0.000 0.299 170 S C -0.911 173.680 174.600 -0.015 0.000 1.179 170 S CA -0.865 57.425 58.200 0.150 0.000 0.838 170 S CB 2.788 66.107 63.200 0.199 0.000 1.206 170 S HN 2.097 nan 8.310 nan 0.000 0.523 171 Y N -0.462 119.572 120.300 -0.444 0.000 2.581 171 Y HA 0.805 5.354 4.550 -0.002 0.000 0.337 171 Y C -2.039 173.651 175.900 -0.349 0.000 1.108 171 Y CA -0.971 56.814 58.100 -0.526 0.000 1.033 171 Y CB 1.314 39.137 38.460 -1.061 0.000 1.318 171 Y HN 1.007 nan 8.280 nan 0.000 0.459 172 I N 4.202 124.134 120.570 -1.063 0.000 2.918 172 I HA 0.567 4.736 4.170 -0.002 0.000 0.301 172 I C -1.974 173.620 176.117 -0.872 0.000 1.312 172 I CA -0.487 60.358 61.300 -0.758 0.000 1.007 172 I CB 2.212 40.050 38.000 -0.271 0.000 1.281 172 I HN 0.680 nan 8.210 nan 0.000 0.440 173 K N 7.176 127.251 120.400 -0.541 0.000 2.588 173 K HA 0.550 4.869 4.320 -0.002 0.000 0.250 173 K C -1.889 174.623 176.600 -0.147 0.000 0.972 173 K CA -0.490 55.597 56.287 -0.334 0.000 0.821 173 K CB 1.279 33.592 32.500 -0.312 0.000 1.249 173 K HN 0.563 nan 8.250 nan 0.000 0.442 174 I N 5.753 126.270 120.570 -0.089 0.000 2.342 174 I HA 0.285 4.454 4.170 -0.002 0.000 0.291 174 I C -0.020 176.134 176.117 0.062 0.000 1.010 174 I CA -0.609 60.694 61.300 0.006 0.000 1.308 174 I CB 0.937 38.909 38.000 -0.048 0.000 1.400 174 I HN 0.459 nan 8.210 nan 0.000 0.488 175 I N 8.628 129.286 120.570 0.146 0.000 2.460 175 I HA 0.227 4.396 4.170 -0.002 0.000 0.277 175 I C -1.765 174.465 176.117 0.188 0.000 1.057 175 I CA -1.517 59.855 61.300 0.121 0.000 1.179 175 I CB 1.100 39.141 38.000 0.067 0.000 1.329 175 I HN 0.343 nan 8.210 nan 0.000 0.478 176 P HA -0.154 nan 4.420 nan 0.000 0.216 176 P C 1.073 178.368 177.300 -0.009 0.000 1.150 176 P CA 1.312 64.508 63.100 0.159 0.000 0.837 176 P CB 0.312 32.102 31.700 0.149 0.000 0.786 177 E N 0.190 120.397 120.200 0.012 0.000 2.070 177 E HA -0.204 4.145 4.350 -0.002 0.000 0.197 177 E C 1.289 177.870 176.600 -0.032 0.000 1.004 177 E CA 1.339 57.731 56.400 -0.013 0.000 0.805 177 E CB -0.753 28.948 29.700 0.002 0.000 0.744 177 E HN 0.470 nan 8.360 nan 0.000 0.451 178 E N 0.222 120.416 120.200 -0.010 0.000 2.451 178 E HA 0.129 4.478 4.350 -0.002 0.000 0.194 178 E C -0.455 176.138 176.600 -0.011 0.000 1.027 178 E CA -0.219 56.179 56.400 -0.003 0.000 0.914 178 E CB 0.166 29.881 29.700 0.025 0.000 1.054 178 E HN 0.119 nan 8.360 nan 0.000 0.461 179 N N 1.916 120.538 118.700 -0.129 0.000 2.727 179 N HA -0.210 4.529 4.740 -0.002 0.000 0.249 179 N C -0.630 175.015 175.510 0.225 0.000 1.048 179 N CA 1.163 54.024 53.050 -0.315 0.000 0.714 179 N CB -0.880 37.469 38.487 -0.230 0.000 0.959 179 N HN 0.301 nan 8.380 nan 0.000 0.544 180 K N 0.537 121.147 120.400 0.351 0.000 2.378 180 K HA 0.603 4.922 4.320 -0.002 0.000 0.252 180 K C -0.602 176.253 176.600 0.425 0.000 0.931 180 K CA -0.599 55.910 56.287 0.371 0.000 0.794 180 K CB 1.310 33.917 32.500 0.177 0.000 1.181 180 K HN 0.065 nan 8.250 nan 0.000 0.425 181 I N 6.362 127.175 120.570 0.405 0.000 2.433 181 I HA 0.404 4.573 4.170 -0.002 0.000 0.292 181 I C 0.062 176.278 176.117 0.166 0.000 1.001 181 I CA -1.052 60.409 61.300 0.268 0.000 1.119 181 I CB 1.556 39.761 38.000 0.343 0.000 1.289 181 I HN 0.616 nan 8.210 nan 0.000 0.438 182 I N 2.149 122.714 120.570 -0.008 0.000 3.023 182 I HA 1.071 5.240 4.170 -0.002 0.000 0.312 182 I C -0.109 175.775 176.117 -0.389 0.000 1.056 182 I CA -0.509 60.701 61.300 -0.150 0.000 1.033 182 I CB 2.398 40.221 38.000 -0.294 0.000 1.233 182 I HN 0.654 nan 8.210 nan 0.000 0.462 183 G N 1.558 109.947 108.800 -0.684 0.000 2.322 183 G HA2 0.460 4.419 3.960 -0.002 0.000 0.295 183 G HA3 0.460 4.419 3.960 -0.002 0.000 0.295 183 G C -2.110 172.240 174.900 -0.917 0.000 1.369 183 G CA -0.462 44.127 45.100 -0.852 0.000 0.821 183 G HN 1.096 nan 8.290 nan 0.000 0.536 184 Y N -1.762 118.346 120.300 -0.320 0.000 2.609 184 Y HA 0.896 5.445 4.550 -0.002 0.000 0.342 184 Y C -0.319 175.622 175.900 0.068 0.000 1.058 184 Y CA -1.258 56.671 58.100 -0.285 0.000 1.055 184 Y CB 1.792 39.920 38.460 -0.553 0.000 1.292 184 Y HN 0.847 nan 8.280 nan 0.000 0.476 185 T N -0.072 114.696 114.554 0.356 0.000 2.893 185 T HA 0.506 4.854 4.350 -0.002 0.000 0.293 185 T C 0.035 174.868 174.700 0.222 0.000 1.027 185 T CA 0.161 62.463 62.100 0.336 0.000 0.988 185 T CB 1.309 70.384 68.868 0.344 0.000 1.043 185 T HN 1.238 nan 8.240 nan 0.000 0.461 186 T N 0.986 115.714 114.554 0.289 0.000 3.009 186 T HA 0.304 4.653 4.350 -0.002 0.000 0.267 186 T C 0.712 175.667 174.700 0.426 0.000 0.942 186 T CA -0.369 61.933 62.100 0.337 0.000 0.883 186 T CB -0.112 68.898 68.868 0.237 0.000 1.192 186 T HN 0.629 nan 8.240 nan 0.000 0.524 187 R N 2.641 123.339 120.500 0.330 0.000 2.494 187 R HA 0.197 4.536 4.340 -0.002 0.000 0.291 187 R C -0.296 176.179 176.300 0.292 0.000 0.953 187 R CA 0.963 57.227 56.100 0.274 0.000 1.098 187 R CB -0.000 30.462 30.300 0.270 0.000 0.911 187 R HN 0.787 nan 8.270 nan 0.000 0.407 188 N N 0.224 119.040 118.700 0.193 0.000 3.243 188 N HA 0.211 4.950 4.740 -0.002 0.000 0.280 188 N C -1.365 174.180 175.510 0.059 0.000 1.545 188 N CA -0.956 52.166 53.050 0.119 0.000 0.854 188 N CB 1.533 39.975 38.487 -0.074 0.000 1.612 188 N HN 0.215 nan 8.380 nan 0.000 0.577 189 S N -1.266 114.438 115.700 0.007 0.000 2.843 189 S HA 0.682 5.151 4.470 -0.002 0.000 0.249 189 S C 0.207 174.772 174.600 -0.058 0.000 1.047 189 S CA -0.113 58.085 58.200 -0.004 0.000 1.042 189 S CB -0.387 62.825 63.200 0.020 0.000 0.936 189 S HN 1.126 nan 8.310 nan 0.000 0.531 190 G N 0.540 109.282 108.800 -0.096 0.000 2.592 190 G HA2 0.352 4.311 3.960 -0.002 0.000 0.684 190 G HA3 0.352 4.311 3.960 -0.002 0.000 0.684 190 G C 0.422 175.202 174.900 -0.199 0.000 1.291 190 G CA -0.348 44.684 45.100 -0.114 0.000 0.891 190 G HN 1.258 nan 8.290 nan 0.000 0.544 191 G N -2.357 106.337 108.800 -0.176 0.000 2.249 191 G HA2 0.243 4.202 3.960 -0.002 0.000 0.273 191 G HA3 0.243 4.202 3.960 -0.002 0.000 0.273 191 G C 0.815 175.506 174.900 -0.348 0.000 1.036 191 G CA 1.589 46.547 45.100 -0.237 0.000 0.824 191 G HN 2.398 nan 8.290 nan 0.000 0.504 192 V N -3.454 116.293 119.914 -0.279 0.000 2.864 192 V HA 0.934 5.052 4.120 -0.002 0.000 0.314 192 V C -1.541 174.515 176.094 -0.062 0.000 1.073 192 V CA -2.541 59.605 62.300 -0.258 0.000 0.956 192 V CB 1.773 33.362 31.823 -0.390 0.000 1.023 192 V HN 0.085 nan 8.190 nan 0.000 0.435 193 P HA 0.366 nan 4.420 nan 0.000 0.277 193 P C 0.682 178.074 177.300 0.153 0.000 1.276 193 P CA -0.450 62.708 63.100 0.096 0.000 0.788 193 P CB 0.595 32.363 31.700 0.113 0.000 1.114 194 E N 0.610 120.885 120.200 0.124 0.000 2.204 194 E HA -0.151 4.197 4.350 -0.002 0.000 0.195 194 E C 0.890 177.567 176.600 0.128 0.000 0.990 194 E CA 1.123 57.590 56.400 0.111 0.000 0.821 194 E CB -0.442 29.306 29.700 0.081 0.000 0.750 194 E HN 0.506 nan 8.360 nan 0.000 0.477 195 N N 0.644 119.443 118.700 0.165 0.000 2.322 195 N HA -0.090 4.649 4.740 -0.002 0.000 0.194 195 N C 0.234 175.798 175.510 0.091 0.000 1.126 195 N CA -0.333 52.789 53.050 0.121 0.000 0.845 195 N CB -0.726 37.846 38.487 0.140 0.000 0.976 195 N HN -0.030 nan 8.380 nan 0.000 0.475 196 F N 2.483 122.472 119.950 0.065 0.000 2.580 196 F HA 0.067 4.593 4.527 -0.002 0.000 0.398 196 F C 0.083 175.784 175.800 -0.165 0.000 1.023 196 F CA 0.370 58.373 58.000 0.005 0.000 1.188 196 F CB 0.230 39.276 39.000 0.078 0.000 1.005 196 F HN -0.063 nan 8.300 nan 0.000 0.546 197 K N 5.372 125.064 120.400 -1.181 0.000 2.525 197 K HA 0.192 4.511 4.320 -0.002 0.000 0.254 197 K C -1.233 174.616 176.600 -1.252 0.000 0.934 197 K CA -1.008 54.508 56.287 -1.286 0.000 0.802 197 K CB 1.842 33.474 32.500 -1.446 0.000 1.295 197 K HN 0.624 nan 8.250 nan 0.000 0.433 198 N N 3.039 121.175 118.700 -0.939 0.000 2.469 198 N HA 0.225 4.964 4.740 -0.002 0.000 0.253 198 N C -1.409 173.820 175.510 -0.467 0.000 0.970 198 N CA -0.343 52.322 53.050 -0.643 0.000 0.940 198 N CB 0.634 38.910 38.487 -0.351 0.000 1.128 198 N HN 0.390 nan 8.380 nan 0.000 0.503 199 Y N 3.881 123.924 120.300 -0.428 0.000 2.327 199 Y HA 0.320 4.869 4.550 -0.002 0.000 0.336 199 Y C 0.136 175.922 175.900 -0.190 0.000 1.035 199 Y CA -0.732 57.057 58.100 -0.517 0.000 1.165 199 Y CB 0.472 38.343 38.460 -0.981 0.000 1.181 199 Y HN 0.310 nan 8.280 nan 0.000 0.494 200 F N 1.374 121.347 119.950 0.039 0.000 2.561 200 F HA 0.919 5.445 4.527 -0.002 0.000 0.321 200 F C -1.364 174.532 175.800 0.161 0.000 1.065 200 F CA -1.952 56.045 58.000 -0.004 0.000 0.934 200 F CB 1.302 39.975 39.000 -0.545 0.000 1.215 200 F HN 0.220 nan 8.300 nan 0.000 0.471 201 I N 3.323 124.119 120.570 0.377 0.000 2.569 201 I HA 0.480 4.649 4.170 -0.002 0.000 0.290 201 I C -1.201 175.081 176.117 0.275 0.000 1.088 201 I CA -0.651 60.815 61.300 0.277 0.000 1.047 201 I CB 2.354 40.484 38.000 0.216 0.000 1.237 201 I HN 0.585 nan 8.210 nan 0.000 0.421 202 I N 5.353 126.061 120.570 0.230 0.000 2.533 202 I HA 0.411 4.579 4.170 -0.002 0.000 0.290 202 I C -0.893 175.248 176.117 0.039 0.000 1.056 202 I CA -0.509 60.858 61.300 0.111 0.000 1.057 202 I CB 2.198 40.282 38.000 0.140 0.000 1.240 202 I HN 0.512 nan 8.210 nan 0.000 0.423 203 E N 5.559 125.701 120.200 -0.096 0.000 2.224 203 E HA 0.551 4.900 4.350 -0.002 0.000 0.265 203 E C -1.562 174.964 176.600 -0.124 0.000 0.878 203 E CA -0.618 55.779 56.400 -0.005 0.000 0.759 203 E CB 2.386 32.111 29.700 0.042 0.000 1.164 203 E HN 0.265 nan 8.360 nan 0.000 0.414 204 F N 1.723 121.799 119.950 0.210 0.000 2.450 204 F HA 0.167 4.692 4.527 -0.003 0.000 0.332 204 F C 1.047 176.906 175.800 0.097 0.000 1.093 204 F CA -1.009 57.124 58.000 0.223 0.000 1.003 204 F CB 1.085 40.320 39.000 0.392 0.000 1.151 204 F HN 0.445 nan 8.300 nan 0.000 0.474 205 D N 0.958 121.503 120.400 0.242 0.000 2.413 205 D HA 0.033 4.671 4.640 -0.002 0.000 0.237 205 D C -0.155 176.175 176.300 0.050 0.000 1.171 205 D CA 0.167 54.232 54.000 0.108 0.000 0.839 205 D CB 0.014 40.857 40.800 0.072 0.000 0.950 205 D HN 0.146 nan 8.370 nan 0.000 0.499 206 K N 1.367 121.798 120.400 0.051 0.000 2.588 206 K HA 0.261 4.580 4.320 -0.002 0.000 0.250 206 K C -3.104 173.442 176.600 -0.090 0.000 0.972 206 K CA -1.531 54.687 56.287 -0.115 0.000 0.821 206 K CB 2.421 34.713 32.500 -0.348 0.000 1.249 206 K HN -0.095 nan 8.250 nan 0.000 0.442 207 P HA 0.110 nan 4.420 nan 0.000 0.269 207 P C -0.394 176.977 177.300 0.118 0.000 1.217 207 P CA -0.131 62.885 63.100 -0.140 0.000 0.783 207 P CB 0.225 31.873 31.700 -0.087 0.000 0.898 208 F N -0.331 119.714 119.950 0.159 0.000 2.420 208 F HA 0.230 4.756 4.527 -0.002 0.000 0.352 208 F C 1.886 177.753 175.800 0.113 0.000 1.108 208 F CA -0.283 57.810 58.000 0.156 0.000 1.162 208 F CB 0.082 39.108 39.000 0.043 0.000 1.118 208 F HN 0.192 nan 8.300 nan 0.000 0.510 209 T N 1.984 116.732 114.554 0.324 0.000 3.014 209 T HA 0.049 4.397 4.350 -0.002 0.000 0.250 209 T C -0.927 173.886 174.700 0.187 0.000 1.060 209 T CA 0.492 62.708 62.100 0.194 0.000 1.040 209 T CB -0.239 68.719 68.868 0.150 0.000 0.971 209 T HN 0.443 nan 8.240 nan 0.000 0.497 210 Y N 2.229 122.546 120.300 0.029 0.000 2.492 210 Y HA 0.566 5.115 4.550 -0.002 0.000 0.346 210 Y C -1.290 174.557 175.900 -0.088 0.000 0.997 210 Y CA -1.446 56.650 58.100 -0.006 0.000 1.025 210 Y CB 1.156 39.638 38.460 0.037 0.000 1.263 210 Y HN -0.034 nan 8.280 nan 0.000 0.454 211 K N 4.432 124.411 120.400 -0.700 0.000 2.550 211 K HA 0.945 5.264 4.320 -0.002 0.000 0.252 211 K C -2.320 173.907 176.600 -0.622 0.000 0.943 211 K CA -0.839 55.133 56.287 -0.525 0.000 0.806 211 K CB 1.902 34.227 32.500 -0.291 0.000 1.289 211 K HN 0.890 nan 8.250 nan 0.000 0.435 212 A N 1.509 124.098 122.820 -0.385 0.000 2.566 212 A HA 0.647 4.965 4.320 -0.002 0.000 0.297 212 A C -0.769 176.707 177.584 -0.181 0.000 1.059 212 A CA -0.660 51.215 52.037 -0.270 0.000 0.691 212 A CB 1.625 20.494 19.000 -0.218 0.000 1.282 212 A HN 0.847 nan 8.150 nan 0.000 0.401 213 T N -1.140 113.307 114.554 -0.178 0.000 2.944 213 T HA 0.770 5.119 4.350 -0.002 0.000 0.284 213 T C -0.349 174.216 174.700 -0.224 0.000 1.010 213 T CA -0.708 61.282 62.100 -0.182 0.000 1.025 213 T CB 1.431 70.195 68.868 -0.174 0.000 1.079 213 T HN 0.992 nan 8.240 nan 0.000 0.516 214 V N 1.480 121.205 119.914 -0.314 0.000 2.604 214 V HA 0.586 4.705 4.120 -0.002 0.000 0.305 214 V C -0.363 175.495 176.094 -0.394 0.000 1.043 214 V CA -0.801 61.226 62.300 -0.455 0.000 0.888 214 V CB 1.631 32.890 31.823 -0.940 0.000 0.995 214 V HN 1.032 nan 8.190 nan 0.000 0.429 215 E N 4.517 124.536 120.200 -0.302 0.000 2.182 215 E HA 0.260 4.609 4.350 -0.002 0.000 0.258 215 E C -0.461 176.024 176.600 -0.191 0.000 0.879 215 E CA -0.577 55.702 56.400 -0.202 0.000 0.754 215 E CB 0.879 30.504 29.700 -0.124 0.000 1.162 215 E HN 0.702 nan 8.360 nan 0.000 0.419 216 N N 3.856 122.453 118.700 -0.172 0.000 2.699 216 N HA -0.255 4.484 4.740 -0.002 0.000 0.256 216 N C 0.816 176.239 175.510 -0.146 0.000 0.993 216 N CA 1.613 54.597 53.050 -0.109 0.000 0.759 216 N CB -1.443 37.028 38.487 -0.026 0.000 0.906 216 N HN 0.948 nan 8.380 nan 0.000 0.541 217 G N -1.441 107.195 108.800 -0.274 0.000 2.268 217 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.240 217 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.240 217 G C -0.024 174.773 174.900 -0.172 0.000 1.010 217 G CA 0.177 45.175 45.100 -0.170 0.000 0.618 217 G HN 0.501 nan 8.290 nan 0.000 0.516 218 N N 1.109 119.703 118.700 -0.177 0.000 2.408 218 N HA 0.461 5.200 4.740 -0.002 0.000 0.257 218 N C -0.208 175.202 175.510 -0.168 0.000 1.064 218 N CA -0.267 52.701 53.050 -0.136 0.000 0.952 218 N CB 1.800 40.227 38.487 -0.100 0.000 1.093 218 N HN 0.334 nan 8.380 nan 0.000 0.490 219 L N 2.557 123.700 121.223 -0.135 0.000 2.367 219 L HA 0.137 4.476 4.340 -0.002 0.000 0.275 219 L C 0.004 176.807 176.870 -0.113 0.000 1.129 219 L CA 0.423 55.183 54.840 -0.133 0.000 0.839 219 L CB 0.343 42.348 42.059 -0.089 0.000 1.133 219 L HN 0.395 nan 8.230 nan 0.000 0.453 220 Q N 5.026 124.749 119.800 -0.129 0.000 2.771 220 Q HA 0.200 4.539 4.340 -0.002 0.000 0.247 220 Q C -0.774 175.145 176.000 -0.135 0.000 0.986 220 Q CA -0.315 55.417 55.803 -0.118 0.000 0.713 220 Q CB 1.265 29.931 28.738 -0.120 0.000 1.241 220 Q HN 0.660 nan 8.270 nan 0.000 0.488 221 E N 2.406 122.526 120.200 -0.134 0.000 2.414 221 E HA -0.062 4.287 4.350 -0.002 0.000 0.263 221 E C 0.157 176.648 176.600 -0.182 0.000 1.000 221 E CA 0.285 56.565 56.400 -0.201 0.000 0.914 221 E CB 0.370 29.960 29.700 -0.184 0.000 0.948 221 E HN 0.429 nan 8.360 nan 0.000 0.444 222 N N 1.162 119.727 118.700 -0.224 0.000 2.815 222 N HA -0.186 4.553 4.740 -0.002 0.000 0.247 222 N C -0.877 174.564 175.510 -0.115 0.000 1.030 222 N CA 0.944 53.899 53.050 -0.159 0.000 0.881 222 N CB -1.215 37.197 38.487 -0.125 0.000 1.134 222 N HN 0.195 nan 8.380 nan 0.000 0.582 223 V N 0.969 120.812 119.914 -0.119 0.000 2.432 223 V HA 0.429 4.547 4.120 -0.002 0.000 0.271 223 V C 1.664 177.696 176.094 -0.105 0.000 1.046 223 V CA 0.416 62.658 62.300 -0.097 0.000 0.945 223 V CB 1.422 33.189 31.823 -0.093 0.000 0.992 223 V HN 0.332 nan 8.190 nan 0.000 0.471 224 A N 4.042 126.813 122.820 -0.083 0.000 2.016 224 A HA 0.067 4.386 4.320 -0.002 0.000 0.217 224 A C 0.920 178.438 177.584 -0.110 0.000 1.162 224 A CA 0.894 52.882 52.037 -0.081 0.000 0.662 224 A CB 0.021 18.992 19.000 -0.049 0.000 0.812 224 A HN 0.847 nan 8.150 nan 0.000 0.450 225 E N -0.462 119.673 120.200 -0.108 0.000 2.331 225 E HA 0.447 4.796 4.350 -0.002 0.000 0.275 225 E C -1.646 174.883 176.600 -0.118 0.000 0.895 225 E CA -0.703 55.616 56.400 -0.134 0.000 0.753 225 E CB 0.990 30.663 29.700 -0.046 0.000 1.216 225 E HN 0.185 nan 8.360 nan 0.000 0.434 226 Q N 2.021 121.718 119.800 -0.171 0.000 2.315 226 Q HA 0.371 4.710 4.340 -0.002 0.000 0.273 226 Q C -1.396 174.592 176.000 -0.020 0.000 1.053 226 Q CA -0.734 55.012 55.803 -0.094 0.000 0.817 226 Q CB 2.522 31.186 28.738 -0.125 0.000 1.326 226 Q HN 0.570 nan 8.270 nan 0.000 0.423 227 T N 1.814 116.409 114.554 0.070 0.000 2.934 227 T HA 0.554 4.903 4.350 -0.002 0.000 0.328 227 T C -0.505 174.245 174.700 0.083 0.000 1.068 227 T CA -0.202 61.981 62.100 0.138 0.000 1.018 227 T CB 1.061 70.035 68.868 0.176 0.000 1.009 227 T HN 0.580 nan 8.240 nan 0.000 0.471 228 T N 0.927 115.529 114.554 0.080 0.000 2.711 228 T HA 0.269 4.618 4.350 -0.002 0.000 0.302 228 T C 0.483 175.245 174.700 0.104 0.000 1.373 228 T CA -0.389 61.755 62.100 0.073 0.000 1.000 228 T CB 1.642 70.532 68.868 0.036 0.000 1.483 228 T HN 0.405 nan 8.240 nan 0.000 0.499 229 D N -0.065 120.397 120.400 0.103 0.000 2.182 229 D HA -0.099 4.540 4.640 -0.002 0.000 0.201 229 D C 0.577 176.983 176.300 0.177 0.000 0.986 229 D CA 1.670 55.745 54.000 0.124 0.000 0.847 229 D CB -0.003 40.860 40.800 0.105 0.000 0.942 229 D HN 0.551 nan 8.370 nan 0.000 0.467 230 H N -1.235 117.872 119.070 0.061 0.000 3.239 230 H HA 0.547 5.102 4.556 -0.002 0.000 0.320 230 H C -1.481 173.856 175.328 0.015 0.000 1.074 230 H CA -0.787 55.308 56.048 0.079 0.000 1.553 230 H CB 0.854 30.666 29.762 0.082 0.000 1.752 230 H HN 0.095 nan 8.280 nan 0.000 0.513 231 A N 3.476 126.469 122.820 0.288 0.000 2.303 231 A HA 0.808 5.127 4.320 -0.002 0.000 0.317 231 A C 0.123 177.785 177.584 0.131 0.000 1.149 231 A CA 0.141 52.225 52.037 0.078 0.000 0.822 231 A CB 1.276 20.279 19.000 0.005 0.000 1.131 231 A HN 0.764 nan 8.150 nan 0.000 0.493 232 G N -1.183 107.542 108.800 -0.125 0.000 2.721 232 G HA2 0.831 4.789 3.960 -0.002 0.000 0.296 232 G HA3 0.831 4.789 3.960 -0.002 0.000 0.296 232 G C -1.023 173.838 174.900 -0.065 0.000 1.383 232 G CA 0.023 45.127 45.100 0.005 0.000 0.788 232 G HN 1.871 nan 8.290 nan 0.000 0.500 233 A N -0.720 122.147 122.820 0.078 0.000 2.574 233 A HA 0.797 5.116 4.320 -0.002 0.000 0.297 233 A C -1.461 176.154 177.584 0.052 0.000 1.062 233 A CA -0.498 51.541 52.037 0.003 0.000 0.686 233 A CB 1.271 20.271 19.000 0.001 0.000 1.285 233 A HN 0.801 nan 8.150 nan 0.000 0.403 234 I N 2.335 122.892 120.570 -0.021 0.000 2.478 234 I HA 0.461 4.630 4.170 -0.002 0.000 0.287 234 I C -0.898 175.187 176.117 -0.054 0.000 1.042 234 I CA -0.601 60.691 61.300 -0.012 0.000 1.067 234 I CB 1.822 39.823 38.000 0.002 0.000 1.233 234 I HN 0.694 nan 8.210 nan 0.000 0.431 235 I N 2.894 123.338 120.570 -0.209 0.000 2.797 235 I HA 1.073 5.242 4.170 -0.002 0.000 0.307 235 I C 0.096 175.989 176.117 -0.373 0.000 1.033 235 I CA -0.326 60.730 61.300 -0.405 0.000 1.071 235 I CB 2.009 39.335 38.000 -1.122 0.000 1.255 235 I HN 0.541 nan 8.210 nan 0.000 0.445 236 G N 2.044 110.582 108.800 -0.437 0.000 2.649 236 G HA2 0.855 4.814 3.960 -0.002 0.000 0.290 236 G HA3 0.855 4.814 3.960 -0.002 0.000 0.290 236 G C -1.470 172.898 174.900 -0.886 0.000 1.426 236 G CA -0.777 43.814 45.100 -0.849 0.000 0.794 236 G HN 1.024 nan 8.290 nan 0.000 0.483 237 F N -2.476 117.298 119.950 -0.293 0.000 2.944 237 F HA 0.629 5.157 4.527 0.001 0.000 0.324 237 F C -0.676 174.916 175.800 -0.348 0.000 1.151 237 F CA -1.488 56.373 58.000 -0.231 0.000 0.883 237 F CB 1.365 40.273 39.000 -0.153 0.000 1.341 237 F HN 0.569 nan 8.300 nan 0.000 0.456 238 K N 0.863 121.280 120.400 0.029 0.000 2.185 238 K HA 0.666 4.985 4.320 -0.002 0.000 0.271 238 K C -0.804 175.748 176.600 -0.080 0.000 1.013 238 K CA -0.044 56.187 56.287 -0.094 0.000 0.943 238 K CB 1.345 33.792 32.500 -0.089 0.000 0.998 238 K HN 0.793 nan 8.250 nan 0.000 0.468 239 T N 0.395 114.886 114.554 -0.105 0.000 2.893 239 T HA 0.486 4.835 4.350 -0.002 0.000 0.293 239 T C -0.280 174.409 174.700 -0.017 0.000 1.027 239 T CA -1.110 60.944 62.100 -0.077 0.000 0.988 239 T CB 1.388 70.198 68.868 -0.096 0.000 1.043 239 T HN 0.471 nan 8.240 nan 0.000 0.461 240 R N 0.857 121.360 120.500 0.005 0.000 2.577 240 R HA 0.388 4.727 4.340 -0.002 0.000 0.269 240 R C 0.366 176.707 176.300 0.068 0.000 1.084 240 R CA -0.952 55.163 56.100 0.026 0.000 1.163 240 R CB 0.789 31.099 30.300 0.017 0.000 1.100 240 R HN 0.633 nan 8.270 nan 0.000 0.547 241 K N 0.740 121.179 120.400 0.065 0.000 2.447 241 K HA -0.045 4.274 4.320 -0.002 0.000 0.281 241 K C 0.522 177.175 176.600 0.087 0.000 1.031 241 K CA 1.216 57.554 56.287 0.085 0.000 1.019 241 K CB 0.254 32.794 32.500 0.067 0.000 0.918 241 K HN 0.810 nan 8.250 nan 0.000 0.476 242 G N 2.912 111.780 108.800 0.114 0.000 2.179 242 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.260 242 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.260 242 G C -0.032 174.938 174.900 0.117 0.000 0.977 242 G CA 0.435 45.597 45.100 0.105 0.000 0.641 242 G HN 0.731 nan 8.290 nan 0.000 0.533 243 E N 1.077 121.361 120.200 0.141 0.000 2.265 243 E HA 0.324 4.673 4.350 -0.002 0.000 0.272 243 E C 0.520 177.248 176.600 0.213 0.000 1.067 243 E CA -0.147 56.334 56.400 0.136 0.000 0.900 243 E CB 0.159 29.914 29.700 0.092 0.000 1.017 243 E HN 0.547 nan 8.360 nan 0.000 0.431 244 Q N 2.409 122.303 119.800 0.157 0.000 2.267 244 Q HA 0.310 4.649 4.340 -0.002 0.000 0.255 244 Q C -0.884 175.239 176.000 0.206 0.000 0.923 244 Q CA -0.521 55.391 55.803 0.181 0.000 0.925 244 Q CB 1.915 30.717 28.738 0.106 0.000 1.195 244 Q HN 0.325 nan 8.270 nan 0.000 0.417 245 V N 3.422 123.540 119.914 0.340 0.000 2.495 245 V HA 0.307 4.426 4.120 -0.002 0.000 0.298 245 V C -0.266 176.030 176.094 0.336 0.000 1.031 245 V CA -0.958 61.566 62.300 0.372 0.000 0.871 245 V CB 1.703 33.897 31.823 0.617 0.000 0.988 245 V HN 0.758 nan 8.190 nan 0.000 0.432 246 N N 2.805 121.642 118.700 0.229 0.000 2.443 246 N HA 0.744 5.483 4.740 -0.002 0.000 0.295 246 N C -0.507 175.094 175.510 0.153 0.000 1.076 246 N CA -0.266 52.853 53.050 0.116 0.000 0.919 246 N CB 2.414 40.929 38.487 0.047 0.000 1.176 246 N HN 0.811 nan 8.380 nan 0.000 0.487 247 A N 2.231 125.065 122.820 0.022 0.000 2.353 247 A HA 0.489 4.808 4.320 -0.002 0.000 0.299 247 A C -0.370 177.158 177.584 -0.093 0.000 1.089 247 A CA -0.709 51.242 52.037 -0.143 0.000 0.736 247 A CB 0.993 19.874 19.000 -0.198 0.000 1.195 247 A HN 0.591 nan 8.150 nan 0.000 0.447 248 R N 1.850 122.286 120.500 -0.107 0.000 2.229 248 R HA 0.639 4.978 4.340 -0.002 0.000 0.328 248 R C -0.993 175.314 176.300 0.011 0.000 1.009 248 R CA 0.012 56.090 56.100 -0.037 0.000 0.864 248 R CB 1.024 31.315 30.300 -0.014 0.000 1.085 248 R HN 0.689 nan 8.270 nan 0.000 0.453 249 I N 1.711 122.314 120.570 0.056 0.000 2.545 249 I HA 0.673 4.842 4.170 -0.002 0.000 0.292 249 I C -0.489 175.756 176.117 0.213 0.000 1.040 249 I CA -0.937 60.472 61.300 0.182 0.000 1.068 249 I CB 2.238 40.409 38.000 0.285 0.000 1.251 249 I HN 0.609 nan 8.210 nan 0.000 0.424 250 A N 3.615 126.606 122.820 0.285 0.000 2.572 250 A HA 0.886 5.205 4.320 -0.002 0.000 0.295 250 A C -0.706 177.079 177.584 0.335 0.000 1.072 250 A CA -0.486 51.720 52.037 0.282 0.000 0.691 250 A CB 2.070 21.178 19.000 0.180 0.000 1.291 250 A HN 0.759 nan 8.150 nan 0.000 0.404 251 S N -0.006 115.872 115.700 0.297 0.000 2.709 251 S HA 0.932 5.401 4.470 -0.002 0.000 0.302 251 S C -0.295 174.325 174.600 0.033 0.000 1.127 251 S CA -0.051 58.275 58.200 0.209 0.000 0.905 251 S CB 1.679 65.045 63.200 0.276 0.000 1.151 251 S HN 2.109 nan 8.310 nan 0.000 0.510 252 S N -0.963 114.676 115.700 -0.102 0.000 2.596 252 S HA 0.653 5.121 4.470 -0.002 0.000 0.270 252 S C -1.248 173.156 174.600 -0.326 0.000 1.155 252 S CA -0.739 57.359 58.200 -0.170 0.000 0.827 252 S CB 0.772 63.929 63.200 -0.071 0.000 1.130 252 S HN 0.633 nan 8.310 nan 0.000 0.467 253 F N 1.556 121.452 119.950 -0.089 0.000 2.695 253 F HA 0.465 4.991 4.527 -0.001 0.000 0.303 253 F C 1.171 176.848 175.800 -0.205 0.000 1.091 253 F CA -0.009 57.862 58.000 -0.214 0.000 1.300 253 F CB 0.239 39.066 39.000 -0.288 0.000 1.071 253 F HN 0.398 nan 8.300 nan 0.000 0.578 254 I N -1.720 118.854 120.570 0.006 0.000 3.132 254 I HA 0.105 4.274 4.170 -0.002 0.000 0.255 254 I C 0.583 176.466 176.117 -0.390 0.000 1.118 254 I CA 0.274 61.540 61.300 -0.057 0.000 1.463 254 I CB 0.301 38.299 38.000 -0.004 0.000 1.356 254 I HN -0.022 nan 8.210 nan 0.000 0.463 255 S N -1.481 113.843 115.700 -0.628 0.000 2.587 255 S HA 0.344 4.813 4.470 -0.002 0.000 0.269 255 S C 0.013 174.140 174.600 -0.789 0.000 1.154 255 S CA -0.676 56.921 58.200 -1.005 0.000 0.824 255 S CB 0.625 63.561 63.200 -0.439 0.000 1.118 255 S HN 0.055 nan 8.310 nan 0.000 0.462 256 F N 1.243 120.824 119.950 -0.615 0.000 2.161 256 F HA 0.015 4.541 4.527 -0.002 0.000 0.300 256 F C 2.615 178.338 175.800 -0.128 0.000 1.089 256 F CA 1.938 59.813 58.000 -0.207 0.000 1.282 256 F CB -0.308 38.638 39.000 -0.091 0.000 1.010 256 F HN 0.889 nan 8.300 nan 0.000 0.485 257 E N -0.056 120.161 120.200 0.028 0.000 2.031 257 E HA -0.301 4.048 4.350 -0.002 0.000 0.193 257 E C 2.242 178.841 176.600 -0.001 0.000 0.994 257 E CA 1.301 57.710 56.400 0.015 0.000 0.800 257 E CB -0.135 29.557 29.700 -0.013 0.000 0.752 257 E HN 0.247 nan 8.360 nan 0.000 0.447 258 Q N 0.509 120.279 119.800 -0.049 0.000 2.135 258 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 258 Q C 1.788 177.789 176.000 0.003 0.000 0.981 258 Q CA 1.986 57.773 55.803 -0.027 0.000 0.856 258 Q CB -0.481 28.225 28.738 -0.052 0.000 0.902 258 Q HN 0.345 nan 8.270 nan 0.000 0.425 259 A N -0.063 122.756 122.820 -0.003 0.000 1.933 259 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 259 A C 2.243 179.883 177.584 0.094 0.000 1.175 259 A CA 1.832 53.904 52.037 0.059 0.000 0.628 259 A CB -1.024 18.032 19.000 0.094 0.000 0.814 259 A HN 0.493 nan 8.150 nan 0.000 0.444 260 A N -0.213 122.661 122.820 0.090 0.000 1.930 260 A HA 0.231 4.550 4.320 -0.002 0.000 0.217 260 A C 2.486 180.108 177.584 0.063 0.000 1.175 260 A CA 1.825 53.912 52.037 0.083 0.000 0.627 260 A CB -0.948 18.096 19.000 0.073 0.000 0.815 260 A HN 0.998 nan 8.150 nan 0.000 0.443 261 A N 0.778 123.629 122.820 0.051 0.000 1.883 261 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 261 A C 1.871 179.488 177.584 0.055 0.000 1.186 261 A CA 1.915 53.980 52.037 0.047 0.000 0.624 261 A CB -0.741 18.283 19.000 0.039 0.000 0.822 261 A HN 0.536 nan 8.150 nan 0.000 0.444 262 N N -0.774 117.963 118.700 0.061 0.000 2.192 262 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 262 N C 1.509 177.066 175.510 0.077 0.000 1.013 262 N CA 1.806 54.899 53.050 0.071 0.000 0.863 262 N CB -0.524 38.011 38.487 0.079 0.000 0.990 262 N HN 0.563 nan 8.380 nan 0.000 0.430 263 M N 1.219 120.868 119.600 0.080 0.000 2.267 263 M HA -0.054 4.425 4.480 -0.002 0.000 0.263 263 M C 0.995 177.328 176.300 0.055 0.000 1.063 263 M CA 1.310 56.655 55.300 0.075 0.000 1.090 263 M CB -0.193 32.454 32.600 0.078 0.000 1.392 263 M HN 0.037 nan 8.290 nan 0.000 0.422 264 N N 0.395 119.126 118.700 0.052 0.000 2.443 264 N HA -0.146 4.593 4.740 -0.002 0.000 0.184 264 N C 1.210 176.745 175.510 0.041 0.000 1.037 264 N CA 1.157 54.232 53.050 0.042 0.000 0.896 264 N CB -0.288 38.223 38.487 0.041 0.000 0.959 264 N HN 0.631 nan 8.380 nan 0.000 0.442 265 E N 0.534 120.762 120.200 0.048 0.000 2.267 265 E HA -0.096 4.253 4.350 -0.002 0.000 0.197 265 E C 1.588 178.209 176.600 0.035 0.000 0.998 265 E CA 0.522 56.950 56.400 0.047 0.000 0.830 265 E CB -0.011 29.723 29.700 0.057 0.000 0.751 265 E HN 0.390 nan 8.360 nan 0.000 0.491 266 L N -0.246 120.993 121.223 0.028 0.000 2.418 266 L HA 0.059 4.398 4.340 -0.002 0.000 0.218 266 L C 1.617 178.493 176.870 0.011 0.000 1.125 266 L CA 0.243 55.091 54.840 0.012 0.000 0.835 266 L CB -0.820 41.241 42.059 0.003 0.000 0.953 266 L HN 0.216 nan 8.230 nan 0.000 0.454 267 G N 1.041 109.852 108.800 0.018 0.000 2.627 267 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.312 267 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.312 267 G C 0.488 175.394 174.900 0.010 0.000 1.299 267 G CA 0.706 45.815 45.100 0.015 0.000 0.989 267 G HN 0.271 nan 8.290 nan 0.000 0.547 268 K N 1.262 121.666 120.400 0.007 0.000 2.514 268 K HA 0.322 4.641 4.320 -0.002 0.000 0.207 268 K C -0.021 176.578 176.600 -0.002 0.000 1.035 268 K CA -0.021 56.268 56.287 0.004 0.000 1.113 268 K CB 0.317 32.820 32.500 0.005 0.000 0.846 268 K HN 0.430 nan 8.250 nan 0.000 0.491 269 D N 1.249 121.646 120.400 -0.004 0.000 2.357 269 D HA 0.001 4.640 4.640 -0.002 0.000 0.242 269 D C 0.154 176.444 176.300 -0.016 0.000 1.153 269 D CA 0.128 54.121 54.000 -0.010 0.000 0.918 269 D CB 0.629 41.423 40.800 -0.010 0.000 1.181 269 D HN 0.240 nan 8.370 nan 0.000 0.435 270 N N 0.415 119.104 118.700 -0.018 0.000 2.485 270 N HA 0.141 4.880 4.740 -0.002 0.000 0.280 270 N C 1.112 176.606 175.510 -0.027 0.000 1.205 270 N CA -0.606 52.431 53.050 -0.022 0.000 0.959 270 N CB 0.674 39.150 38.487 -0.018 0.000 1.206 270 N HN 0.116 nan 8.380 nan 0.000 0.545 271 I N -0.024 120.529 120.570 -0.028 0.000 2.143 271 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 271 I C 1.706 177.807 176.117 -0.027 0.000 1.068 271 I CA 1.830 63.121 61.300 -0.015 0.000 1.326 271 I CB -1.127 36.881 38.000 0.014 0.000 1.028 271 I HN 0.612 nan 8.210 nan 0.000 0.412 272 E N 0.587 120.758 120.200 -0.049 0.000 2.031 272 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 272 E C 2.260 178.822 176.600 -0.062 0.000 0.994 272 E CA 1.250 57.603 56.400 -0.078 0.000 0.800 272 E CB -0.318 29.340 29.700 -0.070 0.000 0.752 272 E HN 0.547 nan 8.360 nan 0.000 0.447 273 Q N -0.139 119.636 119.800 -0.042 0.000 2.084 273 Q HA -0.084 4.255 4.340 -0.002 0.000 0.202 273 Q C 2.290 178.276 176.000 -0.024 0.000 0.978 273 Q CA 0.987 56.769 55.803 -0.034 0.000 0.844 273 Q CB -0.130 28.593 28.738 -0.025 0.000 0.898 273 Q HN 0.263 nan 8.270 nan 0.000 0.426 274 L N 0.034 121.249 121.223 -0.013 0.000 2.056 274 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 274 L C 2.459 179.353 176.870 0.041 0.000 1.078 274 L CA 0.859 55.703 54.840 0.007 0.000 0.749 274 L CB -0.492 41.565 42.059 -0.004 0.000 0.901 274 L HN 0.234 nan 8.230 nan 0.000 0.433 275 A N -0.594 122.259 122.820 0.055 0.000 1.933 275 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 275 A C 2.173 179.740 177.584 -0.029 0.000 1.175 275 A CA 1.750 53.872 52.037 0.141 0.000 0.628 275 A CB -0.427 18.633 19.000 0.100 0.000 0.814 275 A HN 0.394 nan 8.150 nan 0.000 0.444 276 Q N -0.040 119.710 119.800 -0.083 0.000 2.079 276 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 276 Q C 1.868 177.800 176.000 -0.113 0.000 0.974 276 Q CA 2.101 57.819 55.803 -0.141 0.000 0.840 276 Q CB -0.257 28.419 28.738 -0.103 0.000 0.898 276 Q HN 0.534 nan 8.270 nan 0.000 0.430 277 K N -0.723 119.648 120.400 -0.050 0.000 2.063 277 K HA -0.044 4.275 4.320 -0.002 0.000 0.208 277 K C 1.874 178.475 176.600 0.001 0.000 1.048 277 K CA 1.396 57.672 56.287 -0.019 0.000 0.928 277 K CB -0.765 31.737 32.500 0.004 0.000 0.713 277 K HN 0.404 nan 8.250 nan 0.000 0.442 278 G N 0.656 109.480 108.800 0.040 0.000 2.402 278 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.216 278 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.216 278 G C 1.442 176.414 174.900 0.119 0.000 1.162 278 G CA 0.769 45.965 45.100 0.159 0.000 0.777 278 G HN 0.273 nan 8.290 nan 0.000 0.539 279 K N 0.273 120.506 120.400 -0.277 0.000 2.148 279 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 279 K C 1.845 178.365 176.600 -0.132 0.000 1.050 279 K CA 1.387 57.345 56.287 -0.548 0.000 0.942 279 K CB -0.057 31.785 32.500 -1.096 0.000 0.724 279 K HN 0.114 nan 8.250 nan 0.000 0.446 280 D N 0.602 120.948 120.400 -0.090 0.000 2.097 280 D HA -0.130 4.509 4.640 -0.002 0.000 0.197 280 D C 1.824 178.144 176.300 0.034 0.000 0.984 280 D CA 1.392 55.383 54.000 -0.014 0.000 0.826 280 D CB -0.267 40.518 40.800 -0.024 0.000 0.973 280 D HN 0.331 nan 8.370 nan 0.000 0.460 281 A N 0.184 123.013 122.820 0.015 0.000 1.940 281 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 281 A C 2.171 179.704 177.584 -0.085 0.000 1.176 281 A CA 1.193 53.203 52.037 -0.045 0.000 0.631 281 A CB -1.168 17.770 19.000 -0.103 0.000 0.814 281 A HN 0.295 nan 8.150 nan 0.000 0.446 282 W N 0.120 121.444 121.300 0.041 0.000 2.409 282 W HA -0.080 4.579 4.660 -0.003 0.000 0.299 282 W C 2.174 178.744 176.519 0.085 0.000 1.203 282 W CA 0.980 58.359 57.345 0.058 0.000 1.298 282 W CB -0.165 29.347 29.460 0.086 0.000 1.127 282 W HN 0.302 nan 8.180 nan 0.000 0.528 283 N N 0.179 119.064 118.700 0.308 0.000 2.244 283 N HA -0.188 4.551 4.740 -0.002 0.000 0.183 283 N C 1.545 177.196 175.510 0.236 0.000 1.016 283 N CA 1.425 54.667 53.050 0.321 0.000 0.866 283 N CB -0.769 37.892 38.487 0.291 0.000 0.980 283 N HN 0.181 nan 8.380 nan 0.000 0.430 284 Q N 1.035 120.929 119.800 0.156 0.000 2.029 284 Q HA -0.153 4.186 4.340 -0.002 0.000 0.209 284 Q C 1.958 178.034 176.000 0.127 0.000 0.999 284 Q CA 2.427 58.298 55.803 0.114 0.000 0.857 284 Q CB -0.298 28.485 28.738 0.075 0.000 0.926 284 Q HN 0.332 nan 8.270 nan 0.000 0.415 285 V N -2.475 117.514 119.914 0.125 0.000 2.535 285 V HA -0.029 4.090 4.120 -0.002 0.000 0.246 285 V C 2.215 178.445 176.094 0.226 0.000 1.045 285 V CA 1.341 63.757 62.300 0.193 0.000 1.058 285 V CB -0.774 31.038 31.823 -0.019 0.000 0.689 285 V HN 0.338 nan 8.190 nan 0.000 0.461 286 L N 1.729 123.070 121.223 0.196 0.000 2.141 286 L HA 0.071 4.410 4.340 -0.002 0.000 0.209 286 L C 2.742 179.487 176.870 -0.210 0.000 1.094 286 L CA 1.628 56.559 54.840 0.152 0.000 0.763 286 L CB -1.150 41.066 42.059 0.261 0.000 0.908 286 L HN 0.494 nan 8.230 nan 0.000 0.437 287 G N -0.407 108.159 108.800 -0.391 0.000 2.625 287 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.214 287 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.214 287 G C 1.533 176.192 174.900 -0.402 0.000 1.132 287 G CA 0.125 44.660 45.100 -0.942 0.000 0.782 287 G HN 0.146 nan 8.290 nan 0.000 0.538 288 K N -0.013 120.305 120.400 -0.137 0.000 2.442 288 K HA 0.109 4.428 4.320 -0.002 0.000 0.198 288 K C 0.489 176.961 176.600 -0.213 0.000 1.042 288 K CA 0.382 56.626 56.287 -0.072 0.000 0.958 288 K CB 0.224 32.682 32.500 -0.070 0.000 0.766 288 K HN 0.372 nan 8.250 nan 0.000 0.474 289 I N 1.865 122.306 120.570 -0.215 0.000 2.476 289 I HA 0.129 4.298 4.170 -0.002 0.000 0.281 289 I C -0.791 175.200 176.117 -0.209 0.000 1.040 289 I CA -0.386 60.800 61.300 -0.190 0.000 1.094 289 I CB 1.650 39.658 38.000 0.014 0.000 1.219 289 I HN -0.136 nan 8.210 nan 0.000 0.450 290 E N 6.438 126.493 120.200 -0.242 0.000 2.081 290 E HA 0.410 4.759 4.350 -0.002 0.000 0.276 290 E C -0.528 175.981 176.600 -0.152 0.000 0.950 290 E CA -0.648 55.707 56.400 -0.075 0.000 0.776 290 E CB 2.237 31.991 29.700 0.090 0.000 1.094 290 E HN 0.431 nan 8.360 nan 0.000 0.402 291 V N 0.666 120.441 119.914 -0.232 0.000 2.630 291 V HA 0.682 4.801 4.120 -0.002 0.000 0.305 291 V C -0.231 175.690 176.094 -0.289 0.000 1.046 291 V CA -0.594 61.376 62.300 -0.550 0.000 0.934 291 V CB 1.447 32.359 31.823 -1.517 0.000 1.003 291 V HN 0.834 nan 8.190 nan 0.000 0.451 292 E N 1.498 121.620 120.200 -0.130 0.000 2.447 292 E HA 0.622 4.971 4.350 -0.002 0.000 0.279 292 E C 0.236 176.985 176.600 0.249 0.000 1.053 292 E CA -0.784 55.699 56.400 0.138 0.000 0.840 292 E CB 1.217 30.957 29.700 0.066 0.000 1.409 292 E HN 2.034 nan 8.360 nan 0.000 0.461 293 G N -0.672 108.293 108.800 0.275 0.000 2.182 293 G HA2 0.003 3.962 3.960 -0.002 0.000 0.248 293 G HA3 0.003 3.962 3.960 -0.002 0.000 0.248 293 G C 0.139 175.146 174.900 0.179 0.000 1.042 293 G CA 0.183 45.398 45.100 0.192 0.000 0.775 293 G HN 0.919 nan 8.290 nan 0.000 0.501 294 G N -0.654 108.240 108.800 0.157 0.000 2.818 294 G HA2 0.770 4.729 3.960 -0.002 0.000 0.286 294 G HA3 0.770 4.729 3.960 -0.002 0.000 0.286 294 G C -0.313 174.333 174.900 -0.423 0.000 1.364 294 G CA 0.008 45.048 45.100 -0.100 0.000 0.938 294 G HN 0.992 nan 8.290 nan 0.000 0.490 295 N N -1.403 117.061 118.700 -0.394 0.000 2.478 295 N HA 0.338 5.077 4.740 -0.002 0.000 0.275 295 N C 0.930 176.206 175.510 -0.390 0.000 1.221 295 N CA -0.840 52.026 53.050 -0.306 0.000 0.979 295 N CB 1.312 39.719 38.487 -0.134 0.000 1.202 295 N HN 0.307 nan 8.380 nan 0.000 0.564 296 L N -0.230 120.930 121.223 -0.104 0.000 2.201 296 L HA 0.016 4.354 4.340 -0.002 0.000 0.212 296 L C 0.925 177.862 176.870 0.111 0.000 1.105 296 L CA 1.653 56.549 54.840 0.094 0.000 0.775 296 L CB -0.928 41.243 42.059 0.187 0.000 0.913 296 L HN 0.585 nan 8.230 nan 0.000 0.440 297 D N -0.730 119.696 120.400 0.043 0.000 2.097 297 D HA -0.203 4.436 4.640 -0.002 0.000 0.195 297 D C 2.077 178.432 176.300 0.092 0.000 0.989 297 D CA 1.373 55.410 54.000 0.061 0.000 0.827 297 D CB -0.022 40.793 40.800 0.025 0.000 0.966 297 D HN 0.512 nan 8.370 nan 0.000 0.456 298 Q N -0.463 119.368 119.800 0.052 0.000 2.046 298 Q HA -0.154 4.185 4.340 -0.002 0.000 0.200 298 Q C 2.219 178.452 176.000 0.387 0.000 0.975 298 Q CA 0.926 56.834 55.803 0.175 0.000 0.836 298 Q CB -0.231 28.506 28.738 -0.001 0.000 0.896 298 Q HN 0.333 nan 8.270 nan 0.000 0.428 299 Y N 1.013 121.455 120.300 0.238 0.000 2.081 299 Y HA -0.254 4.295 4.550 -0.002 0.000 0.280 299 Y C 2.357 178.373 175.900 0.193 0.000 1.163 299 Y CA 1.252 59.367 58.100 0.025 0.000 1.135 299 Y CB -0.621 37.556 38.460 -0.472 0.000 0.970 299 Y HN 0.049 nan 8.280 nan 0.000 0.498 300 R N -0.739 119.990 120.500 0.381 0.000 2.073 300 R HA -0.138 4.200 4.340 -0.002 0.000 0.234 300 R C 2.232 178.681 176.300 0.248 0.000 1.134 300 R CA 2.083 58.401 56.100 0.362 0.000 0.952 300 R CB -0.720 29.742 30.300 0.269 0.000 0.850 300 R HN 0.296 nan 8.270 nan 0.000 0.433 301 T N 0.816 115.466 114.554 0.161 0.000 2.720 301 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 301 T C 1.413 176.115 174.700 0.004 0.000 1.037 301 T CA 1.411 63.497 62.100 -0.023 0.000 1.144 301 T CB -0.363 68.416 68.868 -0.148 0.000 0.864 301 T HN 0.171 nan 8.240 nan 0.000 0.444 302 F N 0.822 120.847 119.950 0.124 0.000 2.075 302 F HA -0.124 4.402 4.527 -0.002 0.000 0.297 302 F C 1.945 177.689 175.800 -0.093 0.000 1.113 302 F CA 1.213 59.266 58.000 0.089 0.000 1.218 302 F CB -0.362 38.597 39.000 -0.067 0.000 0.984 302 F HN 0.134 nan 8.300 nan 0.000 0.472 303 Y N -0.424 120.039 120.300 0.272 0.000 2.420 303 Y HA -0.054 4.496 4.550 -0.001 0.000 0.292 303 Y C 2.672 178.651 175.900 0.130 0.000 1.119 303 Y CA 1.105 59.321 58.100 0.193 0.000 1.229 303 Y CB -0.953 37.723 38.460 0.359 0.000 1.026 303 Y HN -0.022 nan 8.280 nan 0.000 0.554 304 S N -1.050 114.796 115.700 0.243 0.000 2.368 304 S HA -0.200 4.269 4.470 -0.002 0.000 0.225 304 S C 2.186 176.909 174.600 0.204 0.000 1.030 304 S CA 1.414 59.745 58.200 0.218 0.000 0.999 304 S CB -0.788 62.496 63.200 0.140 0.000 0.844 304 S HN 0.523 nan 8.310 nan 0.000 0.459 305 C N 0.967 120.307 119.300 0.066 0.000 2.440 305 C HA 0.067 4.526 4.460 -0.002 0.000 0.278 305 C C 2.484 177.465 174.990 -0.016 0.000 1.295 305 C CA 0.299 59.349 59.018 0.054 0.000 1.738 305 C CB -1.257 26.468 27.740 -0.025 0.000 1.987 305 C HN 0.487 nan 8.230 nan 0.000 0.492 306 L N 0.383 121.533 121.223 -0.122 0.000 2.056 306 L HA -0.097 4.242 4.340 -0.002 0.000 0.207 306 L C 2.340 179.260 176.870 0.084 0.000 1.078 306 L CA 1.915 56.700 54.840 -0.091 0.000 0.749 306 L CB -1.377 40.587 42.059 -0.159 0.000 0.901 306 L HN 0.529 nan 8.230 nan 0.000 0.433 307 Y N 0.536 120.845 120.300 0.014 0.000 2.081 307 Y HA -0.271 4.279 4.550 -0.001 0.000 0.280 307 Y C 2.449 178.332 175.900 -0.028 0.000 1.163 307 Y CA 1.888 59.956 58.100 -0.054 0.000 1.135 307 Y CB -0.409 37.892 38.460 -0.265 0.000 0.970 307 Y HN 0.107 nan 8.280 nan 0.000 0.498 308 R N 0.069 120.373 120.500 -0.327 0.000 2.241 308 R HA -0.060 4.279 4.340 -0.002 0.000 0.224 308 R C 2.142 178.365 176.300 -0.128 0.000 1.101 308 R CA 1.096 56.981 56.100 -0.359 0.000 0.995 308 R CB -0.705 29.531 30.300 -0.107 0.000 0.870 308 R HN 0.345 nan 8.270 nan 0.000 0.463 309 S N 0.561 116.223 115.700 -0.064 0.000 2.562 309 S HA 0.149 4.618 4.470 -0.002 0.000 0.221 309 S C 1.177 175.738 174.600 -0.065 0.000 0.975 309 S CA 0.332 58.527 58.200 -0.008 0.000 0.918 309 S CB 0.212 63.416 63.200 0.007 0.000 0.772 309 S HN 0.191 nan 8.310 nan 0.000 0.531 310 L N 0.936 122.021 121.223 -0.230 0.000 3.209 310 L HA 0.421 4.760 4.340 -0.002 0.000 0.279 310 L C 0.483 176.760 176.870 -0.987 0.000 1.301 310 L CA 0.127 54.540 54.840 -0.712 0.000 1.004 310 L CB 0.242 41.820 42.059 -0.803 0.000 1.402 310 L HN 0.206 nan 8.230 nan 0.000 0.577 311 L N -1.362 119.598 121.223 -0.440 0.000 2.730 311 L HA 0.360 4.699 4.340 -0.002 0.000 0.236 311 L C -0.263 176.487 176.870 -0.199 0.000 1.061 311 L CA 0.297 54.925 54.840 -0.352 0.000 0.898 311 L CB 0.712 42.498 42.059 -0.454 0.000 1.270 311 L HN 0.074 nan 8.230 nan 0.000 0.500 312 F N 0.464 120.587 119.950 0.288 0.000 2.576 312 F HA 0.490 5.016 4.527 -0.001 0.000 0.313 312 F C -2.285 173.707 175.800 0.319 0.000 1.078 312 F CA -2.464 55.746 58.000 0.351 0.000 0.921 312 F CB 1.287 40.426 39.000 0.233 0.000 1.232 312 F HN -0.289 nan 8.300 nan 0.000 0.459 313 P HA 0.173 nan 4.420 nan 0.000 0.275 313 P C -0.989 176.728 177.300 0.694 0.000 1.228 313 P CA -0.509 62.956 63.100 0.608 0.000 0.786 313 P CB 0.893 32.922 31.700 0.550 0.000 0.927 314 R N 1.660 122.479 120.500 0.531 0.000 2.582 314 R HA 0.323 4.662 4.340 -0.002 0.000 0.271 314 R C -0.086 176.408 176.300 0.323 0.000 1.078 314 R CA -0.739 55.592 56.100 0.385 0.000 1.127 314 R CB 0.451 30.805 30.300 0.090 0.000 1.038 314 R HN 0.290 nan 8.270 nan 0.000 0.500 315 K N 1.341 121.773 120.400 0.053 0.000 2.489 315 K HA -0.070 4.249 4.320 -0.002 0.000 0.278 315 K C -0.468 176.085 176.600 -0.078 0.000 1.000 315 K CA 0.473 56.474 56.287 -0.477 0.000 1.012 315 K CB 0.262 32.472 32.500 -0.483 0.000 0.903 315 K HN 0.535 nan 8.250 nan 0.000 0.485 316 F N 3.219 123.018 119.950 -0.252 0.000 2.817 316 F HA 0.156 4.682 4.527 -0.002 0.000 0.319 316 F C -0.912 174.961 175.800 0.121 0.000 1.136 316 F CA -0.719 57.270 58.000 -0.019 0.000 1.177 316 F CB 0.492 39.495 39.000 0.005 0.000 1.088 316 F HN 0.484 nan 8.300 nan 0.000 0.520 317 Y N -0.683 119.639 120.300 0.036 0.000 2.509 317 Y HA 0.820 5.369 4.550 -0.002 0.000 0.341 317 Y C -0.689 175.262 175.900 0.086 0.000 1.038 317 Y CA -1.312 56.852 58.100 0.105 0.000 1.089 317 Y CB 0.859 39.406 38.460 0.145 0.000 1.241 317 Y HN 0.049 nan 8.280 nan 0.000 0.468 318 E N 1.851 122.187 120.200 0.226 0.000 2.359 318 E HA 0.456 4.805 4.350 -0.002 0.000 0.266 318 E C -1.729 174.996 176.600 0.208 0.000 0.920 318 E CA -1.287 55.187 56.400 0.124 0.000 0.788 318 E CB 2.334 32.083 29.700 0.082 0.000 1.279 318 E HN 0.434 nan 8.360 nan 0.000 0.438 319 L N 2.730 124.044 121.223 0.152 0.000 2.305 319 L HA 0.177 4.516 4.340 -0.002 0.000 0.281 319 L C 0.064 176.989 176.870 0.092 0.000 1.085 319 L CA -0.051 54.875 54.840 0.144 0.000 0.813 319 L CB 0.271 42.407 42.059 0.129 0.000 1.157 319 L HN 0.557 nan 8.230 nan 0.000 0.436 320 D N 2.137 122.582 120.400 0.074 0.000 2.447 320 D HA 0.240 4.878 4.640 -0.002 0.000 0.265 320 D C 1.081 177.407 176.300 0.043 0.000 1.250 320 D CA 0.006 54.034 54.000 0.047 0.000 1.046 320 D CB 0.452 41.270 40.800 0.031 0.000 1.095 320 D HN 0.478 nan 8.370 nan 0.000 0.555 321 A N -0.175 122.664 122.820 0.031 0.000 2.084 321 A HA -0.230 4.089 4.320 -0.002 0.000 0.221 321 A C 1.582 179.185 177.584 0.031 0.000 1.161 321 A CA 1.329 53.384 52.037 0.029 0.000 0.653 321 A CB -0.736 18.277 19.000 0.021 0.000 0.802 321 A HN 0.579 nan 8.150 nan 0.000 0.457 322 N N -1.288 117.431 118.700 0.030 0.000 2.280 322 N HA 0.160 4.899 4.740 -0.002 0.000 0.192 322 N C 1.056 176.590 175.510 0.040 0.000 1.109 322 N CA 0.940 54.008 53.050 0.030 0.000 0.855 322 N CB 0.538 39.038 38.487 0.022 0.000 0.974 322 N HN 0.630 nan 8.380 nan 0.000 0.482 323 G N 0.862 109.693 108.800 0.051 0.000 2.136 323 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.242 323 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.242 323 G C -0.134 174.811 174.900 0.074 0.000 0.989 323 G CA -0.153 44.989 45.100 0.070 0.000 0.682 323 G HN 0.182 nan 8.290 nan 0.000 0.522 324 Q N 0.401 120.231 119.800 0.050 0.000 2.230 324 Q HA 0.453 4.792 4.340 -0.002 0.000 0.253 324 Q C -2.355 173.656 176.000 0.019 0.000 0.919 324 Q CA -2.120 53.693 55.803 0.016 0.000 0.908 324 Q CB 1.914 30.649 28.738 -0.006 0.000 1.245 324 Q HN 0.303 nan 8.270 nan 0.000 0.437 325 P HA 0.187 nan 4.420 nan 0.000 0.276 325 P C -0.494 176.797 177.300 -0.016 0.000 1.253 325 P CA 0.091 63.151 63.100 -0.067 0.000 0.766 325 P CB 0.323 31.634 31.700 -0.648 0.000 0.845 326 I N 1.388 122.032 120.570 0.123 0.000 3.108 326 I HA 0.715 4.883 4.170 -0.002 0.000 0.312 326 I C -0.448 175.820 176.117 0.251 0.000 1.095 326 I CA -1.101 60.262 61.300 0.106 0.000 1.000 326 I CB 2.600 40.617 38.000 0.028 0.000 1.229 326 I HN 0.391 nan 8.210 nan 0.000 0.454 327 H N 0.913 120.065 119.070 0.137 0.000 3.046 327 H HA 0.309 4.864 4.556 -0.002 0.000 0.363 327 H C -2.190 173.254 175.328 0.193 0.000 1.203 327 H CA -0.779 55.377 56.048 0.180 0.000 1.169 327 H CB 1.044 30.956 29.762 0.250 0.000 1.851 327 H HN 0.813 nan 8.280 nan 0.000 0.546 328 Y N 2.130 122.530 120.300 0.166 0.000 2.411 328 Y HA 0.261 4.810 4.550 -0.002 0.000 0.333 328 Y C 0.152 176.268 175.900 0.361 0.000 1.186 328 Y CA 0.146 58.351 58.100 0.174 0.000 1.381 328 Y CB 1.089 39.653 38.460 0.174 0.000 1.273 328 Y HN 0.660 nan 8.280 nan 0.000 0.546 329 S N 7.308 122.754 115.700 -0.422 0.000 2.438 329 S HA 0.388 4.857 4.470 -0.002 0.000 0.293 329 S C -2.094 172.174 174.600 -0.553 0.000 1.141 329 S CA -1.684 56.404 58.200 -0.187 0.000 1.080 329 S CB 0.888 64.066 63.200 -0.037 0.000 0.978 329 S HN 0.632 nan 8.310 nan 0.000 0.479 330 P HA 0.147 nan 4.420 nan 0.000 0.249 330 P C -0.219 176.675 177.300 -0.676 0.000 1.229 330 P CA 0.411 63.183 63.100 -0.546 0.000 0.788 330 P CB -0.106 31.084 31.700 -0.850 0.000 1.072 331 Y N 0.472 120.663 120.300 -0.182 0.000 2.539 331 Y HA 0.104 4.653 4.550 -0.002 0.000 0.284 331 Y C 1.815 177.677 175.900 -0.064 0.000 1.134 331 Y CA 0.787 58.812 58.100 -0.126 0.000 1.251 331 Y CB -0.526 37.869 38.460 -0.108 0.000 1.260 331 Y HN 0.046 nan 8.280 nan 0.000 0.528 332 N N -1.487 117.246 118.700 0.055 0.000 2.143 332 N HA 0.237 4.976 4.740 -0.002 0.000 0.222 332 N C 1.297 176.791 175.510 -0.026 0.000 1.264 332 N CA 0.640 53.705 53.050 0.026 0.000 0.897 332 N CB 0.816 39.326 38.487 0.038 0.000 1.092 332 N HN 0.269 nan 8.380 nan 0.000 0.516 333 G N -0.140 108.573 108.800 -0.146 0.000 2.176 333 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.253 333 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.253 333 G C -0.208 174.647 174.900 -0.074 0.000 0.979 333 G CA 0.413 45.428 45.100 -0.141 0.000 0.641 333 G HN 0.505 nan 8.290 nan 0.000 0.530 334 Q N -0.581 119.166 119.800 -0.088 0.000 2.318 334 Q HA 0.601 4.940 4.340 -0.002 0.000 0.222 334 Q C 0.081 176.055 176.000 -0.043 0.000 1.003 334 Q CA -0.480 55.307 55.803 -0.027 0.000 0.936 334 Q CB 1.825 30.547 28.738 -0.026 0.000 1.204 334 Q HN 0.196 nan 8.270 nan 0.000 0.524 335 V N 2.422 122.334 119.914 -0.003 0.000 2.370 335 V HA 0.448 4.566 4.120 -0.002 0.000 0.283 335 V C -0.388 175.630 176.094 -0.126 0.000 1.023 335 V CA -0.401 61.882 62.300 -0.028 0.000 0.857 335 V CB 0.637 32.478 31.823 0.030 0.000 0.985 335 V HN 0.502 nan 8.190 nan 0.000 0.443 336 L N 6.595 127.634 121.223 -0.306 0.000 2.424 336 L HA 0.597 4.936 4.340 -0.002 0.000 0.258 336 L C -2.538 174.125 176.870 -0.345 0.000 0.995 336 L CA -1.943 52.713 54.840 -0.307 0.000 0.821 336 L CB 3.263 45.161 42.059 -0.269 0.000 1.383 336 L HN 0.380 nan 8.230 nan 0.000 0.410 337 P HA 0.295 nan 4.420 nan 0.000 0.269 337 P C 0.075 177.402 177.300 0.045 0.000 1.215 337 P CA 0.431 63.499 63.100 -0.055 0.000 0.780 337 P CB 0.935 32.614 31.700 -0.036 0.000 0.898 338 G N 0.588 109.389 108.800 0.002 0.000 2.566 338 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.599 338 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.599 338 G C -1.490 173.371 174.900 -0.064 0.000 1.292 338 G CA -0.899 44.149 45.100 -0.088 0.000 0.922 338 G HN 0.317 nan 8.290 nan 0.000 0.514 339 Y N -0.823 119.469 120.300 -0.013 0.000 2.301 339 Y HA 0.759 5.308 4.550 -0.002 0.000 0.328 339 Y C 0.910 176.753 175.900 -0.096 0.000 1.242 339 Y CA 0.029 58.044 58.100 -0.142 0.000 1.323 339 Y CB 1.740 40.161 38.460 -0.066 0.000 1.266 339 Y HN 0.803 nan 8.280 nan 0.000 0.527 340 M N 3.012 122.750 119.600 0.231 0.000 2.325 340 M HA 0.521 5.000 4.480 -0.002 0.000 0.285 340 M C -2.434 174.081 176.300 0.358 0.000 1.119 340 M CA -0.736 54.675 55.300 0.184 0.000 0.959 340 M CB 1.075 33.556 32.600 -0.200 0.000 1.737 340 M HN 0.398 nan 8.290 nan 0.000 0.486 341 F N 1.107 121.234 119.950 0.295 0.000 2.603 341 F HA 0.912 5.438 4.527 -0.002 0.000 0.317 341 F C 0.271 176.188 175.800 0.195 0.000 1.066 341 F CA -0.329 57.854 58.000 0.304 0.000 0.941 341 F CB 2.619 41.792 39.000 0.289 0.000 1.291 341 F HN 0.634 nan 8.300 nan 0.000 0.472 342 T N -0.849 113.908 114.554 0.339 0.000 2.671 342 T HA 0.381 4.730 4.350 -0.002 0.000 0.300 342 T C -2.092 172.771 174.700 0.271 0.000 1.238 342 T CA -0.513 61.678 62.100 0.150 0.000 1.020 342 T CB 0.952 69.662 68.868 -0.262 0.000 1.503 342 T HN 0.613 nan 8.240 nan 0.000 0.497 343 D N 0.909 121.447 120.400 0.231 0.000 2.897 343 D HA -0.083 4.556 4.640 -0.002 0.000 0.250 343 D C -0.574 175.896 176.300 0.284 0.000 1.086 343 D CA 1.332 55.556 54.000 0.374 0.000 0.799 343 D CB -1.442 39.688 40.800 0.550 0.000 1.043 343 D HN 0.631 nan 8.370 nan 0.000 0.427 344 T N -1.144 113.398 114.554 -0.019 0.000 2.942 344 T HA 0.607 4.956 4.350 -0.002 0.000 0.327 344 T C -0.582 173.436 174.700 -1.136 0.000 1.360 344 T CA 0.005 61.883 62.100 -0.369 0.000 1.055 344 T CB 1.747 70.648 68.868 0.056 0.000 1.261 344 T HN 0.232 nan 8.240 nan 0.000 0.485 345 G N 2.405 110.239 108.800 -1.610 0.000 2.437 345 G HA2 0.547 4.506 3.960 -0.002 0.000 0.315 345 G HA3 0.547 4.506 3.960 -0.002 0.000 0.315 345 G C 0.436 175.046 174.900 -0.483 0.000 1.210 345 G CA -0.571 43.422 45.100 -1.845 0.000 0.943 345 G HN 0.590 nan 8.290 nan 0.000 0.471 346 F N 1.081 120.934 119.950 -0.162 0.000 2.216 346 F HA 0.034 4.560 4.527 -0.002 0.000 0.300 346 F C 2.081 178.058 175.800 0.296 0.000 1.085 346 F CA -0.013 58.035 58.000 0.079 0.000 1.326 346 F CB -0.480 38.539 39.000 0.031 0.000 1.027 346 F HN 0.751 nan 8.300 nan 0.000 0.497 347 W N 1.791 123.275 121.300 0.306 0.000 2.313 347 W HA -0.259 4.400 4.660 -0.002 0.000 0.293 347 W C 1.834 178.574 176.519 0.369 0.000 1.216 347 W CA 2.161 59.739 57.345 0.388 0.000 1.223 347 W CB -0.208 29.444 29.460 0.321 0.000 1.138 347 W HN -0.038 nan 8.180 nan 0.000 0.535 348 D N -1.434 119.155 120.400 0.314 0.000 2.232 348 D HA -0.111 4.528 4.640 -0.002 0.000 0.220 348 D C 2.186 178.487 176.300 0.003 0.000 0.982 348 D CA 2.522 56.559 54.000 0.061 0.000 0.892 348 D CB -1.036 39.869 40.800 0.175 0.000 1.040 348 D HN 0.215 nan 8.370 nan 0.000 0.463 349 T N -0.454 114.216 114.554 0.194 0.000 3.148 349 T HA -0.038 4.311 4.350 -0.002 0.000 0.253 349 T C 1.908 176.821 174.700 0.356 0.000 1.134 349 T CA -0.007 62.265 62.100 0.286 0.000 1.051 349 T CB -0.756 68.378 68.868 0.443 0.000 0.959 349 T HN 0.215 nan 8.240 nan 0.000 0.525 350 F N 2.003 122.049 119.950 0.161 0.000 2.234 350 F HA 0.225 4.751 4.527 -0.002 0.000 0.299 350 F C 2.243 178.024 175.800 -0.032 0.000 1.087 350 F CA 0.013 58.023 58.000 0.016 0.000 1.340 350 F CB -0.415 38.535 39.000 -0.082 0.000 1.031 350 F HN -0.050 nan 8.300 nan 0.000 0.500 351 R N 0.357 120.260 120.500 -0.994 0.000 2.080 351 R HA -0.138 4.201 4.340 -0.002 0.000 0.236 351 R C 1.753 177.842 176.300 -0.352 0.000 1.137 351 R CA 2.284 57.847 56.100 -0.895 0.000 0.943 351 R CB -0.749 29.124 30.300 -0.711 0.000 0.846 351 R HN 0.681 nan 8.270 nan 0.000 0.431 352 C N -3.538 115.701 119.300 -0.102 0.000 4.183 352 C HA 0.326 4.785 4.460 -0.002 0.000 0.332 352 C C 1.651 176.803 174.990 0.271 0.000 2.007 352 C CA -0.951 58.081 59.018 0.023 0.000 1.657 352 C CB -0.754 26.917 27.740 -0.116 0.000 3.022 352 C HN 0.349 nan 8.230 nan 0.000 0.579 353 L N 1.162 122.509 121.223 0.206 0.000 1.988 353 L HA 0.113 4.452 4.340 -0.002 0.000 0.207 353 L C 2.256 179.206 176.870 0.134 0.000 1.071 353 L CA 2.316 57.254 54.840 0.163 0.000 0.744 353 L CB -1.011 41.111 42.059 0.105 0.000 0.893 353 L HN 0.371 nan 8.230 nan 0.000 0.433 354 F N 0.676 120.718 119.950 0.154 0.000 2.102 354 F HA -0.090 4.436 4.527 -0.002 0.000 0.298 354 F C -0.182 175.710 175.800 0.154 0.000 1.105 354 F CA 1.531 59.607 58.000 0.127 0.000 1.239 354 F CB -2.018 37.011 39.000 0.048 0.000 0.991 354 F HN 0.176 nan 8.300 nan 0.000 0.474 355 P HA -0.228 nan 4.420 nan 0.000 0.217 355 P C 1.872 179.470 177.300 0.496 0.000 1.151 355 P CA 1.311 64.603 63.100 0.321 0.000 0.849 355 P CB -0.089 31.726 31.700 0.191 0.000 0.787 356 L N -1.492 120.028 121.223 0.495 0.000 2.201 356 L HA -0.079 4.260 4.340 -0.002 0.000 0.212 356 L C 2.062 179.120 176.870 0.314 0.000 1.105 356 L CA 1.579 56.598 54.840 0.299 0.000 0.775 356 L CB -1.083 40.975 42.059 -0.000 0.000 0.913 356 L HN -0.100 nan 8.230 nan 0.000 0.440 357 L N -0.759 120.650 121.223 0.311 0.000 2.109 357 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 357 L C 2.159 179.209 176.870 0.301 0.000 1.086 357 L CA 0.753 55.791 54.840 0.331 0.000 0.760 357 L CB -0.731 41.427 42.059 0.165 0.000 0.910 357 L HN 0.314 nan 8.230 nan 0.000 0.437 358 N N 0.235 119.106 118.700 0.285 0.000 2.244 358 N HA -0.160 4.579 4.740 -0.002 0.000 0.183 358 N C 1.753 177.509 175.510 0.410 0.000 1.016 358 N CA 1.069 54.279 53.050 0.267 0.000 0.866 358 N CB -0.159 38.422 38.487 0.157 0.000 0.980 358 N HN 0.187 nan 8.380 nan 0.000 0.430 359 L N 0.101 121.598 121.223 0.457 0.000 2.034 359 L HA 0.086 4.425 4.340 -0.002 0.000 0.203 359 L C 1.747 178.900 176.870 0.472 0.000 1.074 359 L CA 1.531 56.694 54.840 0.537 0.000 0.748 359 L CB -0.198 42.156 42.059 0.493 0.000 0.905 359 L HN -0.013 nan 8.230 nan 0.000 0.439 360 M N -2.036 117.669 119.600 0.174 0.000 2.514 360 M HA 0.161 4.640 4.480 -0.002 0.000 0.258 360 M C -0.009 175.908 176.300 -0.638 0.000 1.159 360 M CA 0.630 55.768 55.300 -0.270 0.000 1.116 360 M CB -0.150 32.086 32.600 -0.607 0.000 1.333 360 M HN 0.191 nan 8.290 nan 0.000 0.487 361 Y N -0.346 120.081 120.300 0.211 0.000 2.614 361 Y HA 0.301 4.850 4.550 -0.002 0.000 0.296 361 Y C -1.658 174.287 175.900 0.076 0.000 0.942 361 Y CA -1.903 56.281 58.100 0.139 0.000 1.111 361 Y CB -0.331 38.227 38.460 0.164 0.000 1.182 361 Y HN 0.064 nan 8.280 nan 0.000 0.624 362 P HA -0.193 nan 4.420 nan 0.000 0.218 362 P C 1.668 179.005 177.300 0.062 0.000 1.149 362 P CA 1.999 65.187 63.100 0.147 0.000 0.817 362 P CB 0.238 32.060 31.700 0.203 0.000 0.785 363 S N -0.429 115.304 115.700 0.055 0.000 2.383 363 S HA -0.123 4.346 4.470 -0.002 0.000 0.229 363 S C 2.079 176.632 174.600 -0.078 0.000 1.030 363 S CA 1.570 59.772 58.200 0.003 0.000 1.002 363 S CB -1.828 61.389 63.200 0.028 0.000 0.829 363 S HN 0.002 nan 8.310 nan 0.000 0.467 364 V N 2.775 122.621 119.914 -0.114 0.000 2.379 364 V HA -0.086 4.033 4.120 -0.002 0.000 0.245 364 V C 2.765 178.628 176.094 -0.385 0.000 1.044 364 V CA 1.932 64.032 62.300 -0.333 0.000 1.036 364 V CB -1.166 30.271 31.823 -0.643 0.000 0.664 364 V HN 0.513 nan 8.190 nan 0.000 0.453 365 N N 0.563 119.130 118.700 -0.223 0.000 2.244 365 N HA -0.180 4.559 4.740 -0.002 0.000 0.183 365 N C 1.701 177.116 175.510 -0.158 0.000 1.016 365 N CA 1.341 54.294 53.050 -0.160 0.000 0.866 365 N CB -0.224 38.277 38.487 0.024 0.000 0.980 365 N HN 0.403 nan 8.380 nan 0.000 0.430 366 K N 1.308 121.632 120.400 -0.127 0.000 2.015 366 K HA -0.166 4.153 4.320 -0.002 0.000 0.216 366 K C 1.675 178.161 176.600 -0.190 0.000 1.052 366 K CA 1.838 58.056 56.287 -0.115 0.000 0.937 366 K CB -0.389 32.062 32.500 -0.083 0.000 0.719 366 K HN 0.305 nan 8.250 nan 0.000 0.446 367 E N -0.293 119.710 120.200 -0.329 0.000 2.097 367 E HA -0.235 4.114 4.350 -0.002 0.000 0.196 367 E C 2.139 178.569 176.600 -0.282 0.000 1.000 367 E CA 1.910 58.000 56.400 -0.518 0.000 0.804 367 E CB -0.202 29.178 29.700 -0.534 0.000 0.740 367 E HN 0.414 nan 8.360 nan 0.000 0.454 368 M N 0.345 119.632 119.600 -0.523 0.000 2.175 368 M HA -0.175 4.303 4.480 -0.002 0.000 0.264 368 M C 2.272 178.515 176.300 -0.095 0.000 1.063 368 M CA 1.143 56.120 55.300 -0.537 0.000 1.119 368 M CB -0.064 32.188 32.600 -0.579 0.000 1.377 368 M HN 0.007 nan 8.290 nan 0.000 0.415 369 Q N 0.396 120.147 119.800 -0.081 0.000 2.079 369 Q HA -0.123 4.216 4.340 -0.002 0.000 0.200 369 Q C 1.925 177.961 176.000 0.060 0.000 0.974 369 Q CA 1.202 56.988 55.803 -0.029 0.000 0.840 369 Q CB -0.471 28.237 28.738 -0.051 0.000 0.898 369 Q HN 0.515 nan 8.270 nan 0.000 0.430 370 E N 0.214 120.461 120.200 0.079 0.000 2.085 370 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 370 E C 2.050 178.785 176.600 0.225 0.000 0.994 370 E CA 1.274 57.775 56.400 0.169 0.000 0.801 370 E CB -0.478 29.366 29.700 0.239 0.000 0.743 370 E HN 0.485 nan 8.360 nan 0.000 0.453 371 G N 1.628 110.586 108.800 0.264 0.000 2.469 371 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.219 371 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.219 371 G C 1.732 176.789 174.900 0.262 0.000 1.150 371 G CA 0.811 46.098 45.100 0.311 0.000 0.763 371 G HN 0.195 nan 8.290 nan 0.000 0.561 372 L N 0.335 121.713 121.223 0.258 0.000 2.201 372 L HA -0.026 4.312 4.340 -0.002 0.000 0.212 372 L C 2.730 179.866 176.870 0.444 0.000 1.105 372 L CA 0.108 55.148 54.840 0.333 0.000 0.775 372 L CB -0.423 41.776 42.059 0.233 0.000 0.913 372 L HN 0.112 nan 8.230 nan 0.000 0.440 373 I N 0.391 121.162 120.570 0.336 0.000 2.179 373 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 373 I C 2.298 178.529 176.117 0.191 0.000 1.088 373 I CA 1.420 62.892 61.300 0.288 0.000 1.357 373 I CB -1.233 36.890 38.000 0.206 0.000 1.051 373 I HN 0.359 nan 8.210 nan 0.000 0.409 374 N N 0.627 119.427 118.700 0.167 0.000 2.120 374 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 374 N C 1.815 177.350 175.510 0.041 0.000 1.024 374 N CA 1.837 54.963 53.050 0.126 0.000 0.852 374 N CB -0.647 37.943 38.487 0.172 0.000 1.003 374 N HN 0.337 nan 8.380 nan 0.000 0.424 375 T N 0.617 115.178 114.554 0.011 0.000 2.699 375 T HA -0.209 4.140 4.350 -0.002 0.000 0.268 375 T C 1.740 176.288 174.700 -0.253 0.000 1.036 375 T CA 1.300 63.229 62.100 -0.285 0.000 1.147 375 T CB -0.517 68.240 68.868 -0.185 0.000 0.862 375 T HN 0.330 nan 8.240 nan 0.000 0.446 376 Y N 1.530 121.677 120.300 -0.254 0.000 2.181 376 Y HA -0.016 4.533 4.550 -0.002 0.000 0.288 376 Y C 2.011 177.730 175.900 -0.302 0.000 1.146 376 Y CA 0.978 58.817 58.100 -0.435 0.000 1.164 376 Y CB -0.511 37.395 38.460 -0.924 0.000 0.982 376 Y HN 0.138 nan 8.280 nan 0.000 0.515 377 L N -0.159 120.898 121.223 -0.277 0.000 2.093 377 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 377 L C 2.079 178.807 176.870 -0.237 0.000 1.085 377 L CA 1.805 56.480 54.840 -0.276 0.000 0.755 377 L CB -0.407 41.607 42.059 -0.074 0.000 0.904 377 L HN 0.265 nan 8.230 nan 0.000 0.435 378 E N -1.049 119.059 120.200 -0.154 0.000 2.385 378 E HA -0.078 4.271 4.350 -0.002 0.000 0.194 378 E C 1.924 178.492 176.600 -0.055 0.000 1.013 378 E CA 1.016 57.379 56.400 -0.063 0.000 0.866 378 E CB 0.280 30.010 29.700 0.050 0.000 0.832 378 E HN 0.435 nan 8.360 nan 0.000 0.500 379 S N -1.830 113.790 115.700 -0.133 0.000 2.593 379 S HA 0.291 4.760 4.470 -0.002 0.000 0.235 379 S C 1.582 176.210 174.600 0.046 0.000 1.059 379 S CA 0.432 58.655 58.200 0.039 0.000 0.953 379 S CB 1.047 64.290 63.200 0.072 0.000 0.897 379 S HN 0.273 nan 8.310 nan 0.000 0.507 380 G N 0.379 109.009 108.800 -0.283 0.000 2.195 380 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.246 380 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.246 380 G C -0.132 174.407 174.900 -0.602 0.000 0.984 380 G CA 0.243 45.005 45.100 -0.562 0.000 0.633 380 G HN 0.530 nan 8.290 nan 0.000 0.525 381 F N -0.668 119.243 119.950 -0.064 0.000 2.599 381 F HA 0.764 5.290 4.527 -0.002 0.000 0.311 381 F C 0.033 175.955 175.800 0.203 0.000 1.076 381 F CA -1.381 56.729 58.000 0.184 0.000 0.937 381 F CB 1.237 40.299 39.000 0.103 0.000 1.282 381 F HN -0.068 nan 8.300 nan 0.000 0.460 382 F N 3.625 123.864 119.950 0.483 0.000 2.418 382 F HA 0.348 4.873 4.527 -0.002 0.000 0.341 382 F C -1.827 174.191 175.800 0.365 0.000 1.120 382 F CA -2.265 55.931 58.000 0.327 0.000 1.232 382 F CB 0.146 39.247 39.000 0.168 0.000 1.175 382 F HN 0.094 nan 8.300 nan 0.000 0.569 383 P HA 0.151 nan 4.420 nan 0.000 0.277 383 P C -0.392 177.104 177.300 0.326 0.000 1.240 383 P CA -0.142 63.241 63.100 0.473 0.000 0.798 383 P CB 1.664 33.555 31.700 0.319 0.000 0.979 384 E N 0.646 120.963 120.200 0.194 0.000 2.290 384 E HA 0.085 4.434 4.350 -0.002 0.000 0.195 384 E C -0.203 176.330 176.600 -0.111 0.000 0.938 384 E CA 0.819 57.296 56.400 0.128 0.000 1.018 384 E CB -0.138 29.702 29.700 0.233 0.000 1.042 384 E HN 0.499 nan 8.360 nan 0.000 0.483 385 W N 0.610 121.898 121.300 -0.020 0.000 2.475 385 W HA 0.567 5.225 4.660 -0.002 0.000 0.317 385 W C -0.910 175.592 176.519 -0.029 0.000 1.046 385 W CA -0.372 56.947 57.345 -0.044 0.000 1.215 385 W CB 1.576 31.039 29.460 0.006 0.000 1.335 385 W HN -0.002 nan 8.180 nan 0.000 0.471 386 A N 3.330 126.367 122.820 0.363 0.000 2.385 386 A HA 0.653 4.972 4.320 -0.002 0.000 0.290 386 A C -0.945 176.764 177.584 0.209 0.000 1.094 386 A CA -0.505 51.649 52.037 0.195 0.000 0.729 386 A CB 1.726 20.771 19.000 0.075 0.000 1.194 386 A HN 0.315 nan 8.150 nan 0.000 0.442 387 S N 4.280 120.004 115.700 0.041 0.000 2.417 387 S HA 0.453 4.922 4.470 -0.002 0.000 0.189 387 S C -2.355 172.017 174.600 -0.380 0.000 1.005 387 S CA -0.564 57.617 58.200 -0.031 0.000 1.116 387 S CB 1.114 64.432 63.200 0.196 0.000 1.343 387 S HN 0.467 nan 8.310 nan 0.000 0.406 388 P HA 0.174 nan 4.420 nan 0.000 0.220 388 P C 0.999 177.827 177.300 -0.787 0.000 1.152 388 P CA 0.663 63.218 63.100 -0.907 0.000 0.812 388 P CB -0.006 30.883 31.700 -1.351 0.000 0.792 389 G N -0.620 107.736 108.800 -0.740 0.000 2.583 389 G HA2 0.208 4.167 3.960 -0.002 0.000 0.280 389 G HA3 0.208 4.167 3.960 -0.002 0.000 0.280 389 G C -0.560 174.141 174.900 -0.331 0.000 1.376 389 G CA -0.427 44.177 45.100 -0.826 0.000 1.043 389 G HN 0.097 nan 8.290 nan 0.000 0.538 390 H N 0.813 119.874 119.070 -0.014 0.000 3.070 390 H HA 0.158 4.713 4.556 -0.002 0.000 0.313 390 H C 0.322 175.592 175.328 -0.095 0.000 0.997 390 H CA 0.591 56.632 56.048 -0.011 0.000 1.438 390 H CB 0.380 30.062 29.762 -0.133 0.000 1.455 390 H HN 0.121 nan 8.280 nan 0.000 0.575 391 R N 1.485 122.038 120.500 0.090 0.000 2.686 391 R HA 0.282 4.621 4.340 -0.002 0.000 0.286 391 R C 0.323 176.616 176.300 -0.011 0.000 0.969 391 R CA -0.951 55.144 56.100 -0.009 0.000 0.898 391 R CB 2.082 32.346 30.300 -0.060 0.000 1.183 391 R HN 0.789 nan 8.270 nan 0.000 0.456 392 G N 0.986 109.749 108.800 -0.061 0.000 2.605 392 G HA2 0.286 4.245 3.960 -0.002 0.000 0.301 392 G HA3 0.286 4.245 3.960 -0.002 0.000 0.301 392 G C -0.437 174.410 174.900 -0.088 0.000 0.881 392 G CA -0.003 45.064 45.100 -0.054 0.000 1.553 392 G HN 0.454 nan 8.290 nan 0.000 0.483 393 C N 5.368 124.635 119.300 -0.055 0.000 2.871 393 C HA 0.667 5.126 4.460 -0.002 0.000 0.378 393 C C -0.004 175.014 174.990 0.046 0.000 1.052 393 C CA -0.580 58.359 59.018 -0.131 0.000 1.250 393 C CB 0.271 27.694 27.740 -0.528 0.000 1.689 393 C HN 0.955 nan 8.230 nan 0.000 0.506 394 M N 3.253 122.808 119.600 -0.076 0.000 7.319 394 M HA -0.139 4.340 4.480 -0.002 0.000 0.159 394 M C -0.116 176.127 176.300 -0.094 0.000 0.480 394 M CA 1.781 56.954 55.300 -0.212 0.000 1.311 394 M CB -2.258 30.189 32.600 -0.254 0.000 0.421 394 M HN 1.698 nan 8.290 nan 0.000 0.582 395 V N -3.120 116.751 119.914 -0.071 0.000 3.226 395 V HA 0.999 5.118 4.120 -0.002 0.000 0.304 395 V C 0.085 176.365 176.094 0.310 0.000 1.336 395 V CA 0.663 63.022 62.300 0.098 0.000 1.066 395 V CB 1.170 33.014 31.823 0.035 0.000 1.087 395 V HN 2.748 nan 8.190 nan 0.000 0.451 396 G N 0.804 109.773 108.800 0.281 0.000 2.756 396 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.678 396 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.678 396 G C -0.390 174.738 174.900 0.379 0.000 1.349 396 G CA 0.112 45.426 45.100 0.358 0.000 0.847 396 G HN 1.884 nan 8.290 nan 0.000 0.548 397 N N 0.036 118.931 118.700 0.325 0.000 2.806 397 N HA 0.173 4.911 4.740 -0.002 0.000 0.315 397 N C 0.882 176.407 175.510 0.026 0.000 1.738 397 N CA -0.031 53.108 53.050 0.150 0.000 0.993 397 N CB -0.143 38.351 38.487 0.012 0.000 1.324 397 N HN 0.487 nan 8.380 nan 0.000 0.493 398 N N -0.557 118.161 118.700 0.029 0.000 2.467 398 N HA -0.098 4.641 4.740 -0.002 0.000 0.184 398 N C 1.827 177.184 175.510 -0.256 0.000 1.106 398 N CA 0.337 53.265 53.050 -0.203 0.000 0.892 398 N CB 0.357 38.618 38.487 -0.377 0.000 0.969 398 N HN 0.355 nan 8.380 nan 0.000 0.454 399 S N 0.499 116.122 115.700 -0.127 0.000 2.402 399 S HA -0.197 4.272 4.470 -0.002 0.000 0.233 399 S C 2.140 176.431 174.600 -0.514 0.000 1.030 399 S CA 0.937 58.891 58.200 -0.411 0.000 1.003 399 S CB -0.479 62.706 63.200 -0.026 0.000 0.813 399 S HN 0.359 nan 8.310 nan 0.000 0.477 400 A N 1.636 124.235 122.820 -0.368 0.000 1.908 400 A HA -0.076 4.242 4.320 -0.002 0.000 0.218 400 A C 2.480 179.808 177.584 -0.427 0.000 1.181 400 A CA 2.053 53.848 52.037 -0.403 0.000 0.627 400 A CB -1.368 17.428 19.000 -0.339 0.000 0.818 400 A HN 0.634 nan 8.150 nan 0.000 0.445 401 S N -0.602 114.853 115.700 -0.407 0.000 2.368 401 S HA -0.103 4.366 4.470 -0.002 0.000 0.224 401 S C 1.933 176.355 174.600 -0.295 0.000 1.029 401 S CA 1.258 59.276 58.200 -0.303 0.000 0.988 401 S CB -0.426 62.687 63.200 -0.146 0.000 0.838 401 S HN 0.362 nan 8.310 nan 0.000 0.462 402 I N 1.788 122.071 120.570 -0.477 0.000 2.163 402 I HA -0.151 4.018 4.170 -0.002 0.000 0.243 402 I C 2.351 178.162 176.117 -0.509 0.000 1.085 402 I CA 1.325 62.240 61.300 -0.642 0.000 1.347 402 I CB -1.506 35.728 38.000 -1.276 0.000 1.044 402 I HN 0.364 nan 8.210 nan 0.000 0.408 403 L N -0.338 120.563 121.223 -0.537 0.000 2.044 403 L HA -0.146 4.193 4.340 -0.002 0.000 0.205 403 L C 2.619 179.316 176.870 -0.288 0.000 1.075 403 L CA 0.780 55.352 54.840 -0.446 0.000 0.747 403 L CB -0.619 41.089 42.059 -0.584 0.000 0.903 403 L HN -0.008 nan 8.230 nan 0.000 0.435 404 V N -0.124 119.609 119.914 -0.301 0.000 2.358 404 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 404 V C 2.160 178.165 176.094 -0.148 0.000 1.047 404 V CA 2.040 64.199 62.300 -0.235 0.000 1.035 404 V CB -0.488 31.148 31.823 -0.313 0.000 0.658 404 V HN 0.482 nan 8.190 nan 0.000 0.452 405 D N 0.393 120.703 120.400 -0.150 0.000 2.123 405 D HA -0.168 4.471 4.640 -0.002 0.000 0.196 405 D C 2.108 178.344 176.300 -0.108 0.000 0.992 405 D CA 1.614 55.550 54.000 -0.108 0.000 0.833 405 D CB -0.132 40.627 40.800 -0.067 0.000 0.954 405 D HN 0.366 nan 8.370 nan 0.000 0.455 406 A N -0.595 122.166 122.820 -0.098 0.000 1.865 406 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 406 A C 2.294 179.839 177.584 -0.064 0.000 1.191 406 A CA 1.696 53.691 52.037 -0.069 0.000 0.623 406 A CB -1.515 17.440 19.000 -0.075 0.000 0.826 406 A HN 0.505 nan 8.150 nan 0.000 0.444 407 Y N -0.013 120.192 120.300 -0.158 0.000 2.097 407 Y HA -0.273 4.276 4.550 -0.002 0.000 0.282 407 Y C 2.391 178.202 175.900 -0.148 0.000 1.152 407 Y CA 2.405 60.419 58.100 -0.144 0.000 1.136 407 Y CB -0.190 38.173 38.460 -0.161 0.000 0.975 407 Y HN 0.235 nan 8.280 nan 0.000 0.498 408 M N 0.115 119.711 119.600 -0.007 0.000 2.279 408 M HA -0.166 4.313 4.480 -0.002 0.000 0.264 408 M C 1.403 177.575 176.300 -0.212 0.000 1.062 408 M CA 1.549 56.789 55.300 -0.101 0.000 1.099 408 M CB -0.930 31.602 32.600 -0.112 0.000 1.394 408 M HN 0.182 nan 8.290 nan 0.000 0.426 409 K N -0.080 120.167 120.400 -0.256 0.000 2.469 409 K HA 0.287 4.606 4.320 -0.002 0.000 0.201 409 K C 0.811 177.298 176.600 -0.189 0.000 1.028 409 K CA 0.292 56.359 56.287 -0.366 0.000 1.170 409 K CB -0.167 32.003 32.500 -0.549 0.000 0.874 409 K HN 0.506 nan 8.250 nan 0.000 0.507 410 G N 0.815 109.489 108.800 -0.209 0.000 2.153 410 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.252 410 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.252 410 G C 0.031 174.855 174.900 -0.128 0.000 0.994 410 G CA -0.015 44.976 45.100 -0.182 0.000 0.698 410 G HN 0.178 nan 8.290 nan 0.000 0.521 411 V N 1.032 120.872 119.914 -0.123 0.000 2.284 411 V HA 0.381 4.500 4.120 -0.002 0.000 0.260 411 V C 0.469 176.508 176.094 -0.092 0.000 1.084 411 V CA -0.089 62.170 62.300 -0.068 0.000 0.894 411 V CB 0.839 32.649 31.823 -0.022 0.000 1.119 411 V HN 0.332 nan 8.190 nan 0.000 0.484 412 K N 3.551 123.891 120.400 -0.100 0.000 2.307 412 K HA 0.560 4.879 4.320 -0.002 0.000 0.263 412 K C -0.230 176.384 176.600 0.024 0.000 0.973 412 K CA -0.701 55.544 56.287 -0.070 0.000 0.846 412 K CB 2.384 34.758 32.500 -0.210 0.000 1.100 412 K HN 0.536 nan 8.250 nan 0.000 0.438 413 V N -0.058 119.905 119.914 0.082 0.000 2.843 413 V HA 0.004 4.123 4.120 -0.002 0.000 0.305 413 V C 0.610 176.756 176.094 0.086 0.000 1.065 413 V CA -0.050 62.299 62.300 0.081 0.000 1.116 413 V CB 0.794 32.669 31.823 0.087 0.000 0.968 413 V HN 0.664 nan 8.190 nan 0.000 0.487 414 D N 1.395 121.840 120.400 0.075 0.000 2.092 414 D HA -0.109 4.530 4.640 -0.002 0.000 0.193 414 D C 0.974 177.311 176.300 0.062 0.000 0.994 414 D CA 2.102 56.141 54.000 0.065 0.000 0.828 414 D CB -0.214 40.624 40.800 0.063 0.000 0.963 414 D HN 0.894 nan 8.370 nan 0.000 0.450 415 D N -0.175 120.264 120.400 0.066 0.000 2.517 415 D HA 0.078 4.717 4.640 -0.002 0.000 0.220 415 D C 0.980 177.308 176.300 0.046 0.000 1.158 415 D CA -0.147 53.886 54.000 0.054 0.000 0.992 415 D CB -0.117 40.718 40.800 0.059 0.000 1.058 415 D HN 0.005 nan 8.370 nan 0.000 0.516 416 I N 2.353 122.944 120.570 0.036 0.000 2.315 416 I HA -0.201 3.968 4.170 -0.002 0.000 0.248 416 I C 2.416 178.521 176.117 -0.019 0.000 1.117 416 I CA 0.923 62.224 61.300 0.002 0.000 1.404 416 I CB -0.151 37.849 38.000 -0.000 0.000 1.071 416 I HN 0.253 nan 8.210 nan 0.000 0.419 417 K N 0.497 120.892 120.400 -0.008 0.000 2.044 417 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 417 K C 2.044 178.653 176.600 0.014 0.000 1.049 417 K CA 2.212 58.498 56.287 -0.002 0.000 0.927 417 K CB -0.248 32.251 32.500 -0.002 0.000 0.713 417 K HN 0.256 nan 8.250 nan 0.000 0.443 418 T N 1.577 116.136 114.554 0.010 0.000 2.812 418 T HA -0.107 4.242 4.350 -0.002 0.000 0.264 418 T C 1.643 176.290 174.700 -0.087 0.000 1.042 418 T CA 1.056 63.146 62.100 -0.017 0.000 1.140 418 T CB -0.257 68.635 68.868 0.039 0.000 0.870 418 T HN 0.209 nan 8.240 nan 0.000 0.445 419 L N 0.587 121.810 121.223 0.000 0.000 1.997 419 L HA -0.192 4.147 4.340 -0.002 0.000 0.216 419 L C 2.123 178.975 176.870 -0.030 0.000 1.074 419 L CA 1.950 56.813 54.840 0.039 0.000 0.763 419 L CB -0.922 41.129 42.059 -0.014 0.000 0.890 419 L HN 0.295 nan 8.230 nan 0.000 0.434 420 Y N 0.413 120.606 120.300 -0.178 0.000 2.200 420 Y HA -0.201 4.348 4.550 -0.002 0.000 0.290 420 Y C 2.485 178.272 175.900 -0.188 0.000 1.137 420 Y CA 2.113 60.087 58.100 -0.211 0.000 1.163 420 Y CB -0.193 38.138 38.460 -0.214 0.000 0.988 420 Y HN 0.398 nan 8.280 nan 0.000 0.518 421 E N -0.707 119.421 120.200 -0.121 0.000 2.085 421 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 421 E C 2.400 178.783 176.600 -0.361 0.000 0.994 421 E CA 1.028 57.316 56.400 -0.187 0.000 0.801 421 E CB -0.578 29.071 29.700 -0.085 0.000 0.743 421 E HN 0.636 nan 8.360 nan 0.000 0.453 422 G N 1.447 109.849 108.800 -0.663 0.000 2.440 422 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 422 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 422 G C 1.616 176.327 174.900 -0.316 0.000 1.154 422 G CA 0.525 44.919 45.100 -1.177 0.000 0.767 422 G HN 0.077 nan 8.290 nan 0.000 0.552 423 L N 0.442 121.564 121.223 -0.168 0.000 1.989 423 L HA -0.090 4.248 4.340 -0.002 0.000 0.211 423 L C 2.769 179.463 176.870 -0.293 0.000 1.071 423 L CA 0.689 55.393 54.840 -0.228 0.000 0.749 423 L CB -0.349 41.452 42.059 -0.429 0.000 0.890 423 L HN 0.127 nan 8.230 nan 0.000 0.431 424 I N -0.717 119.615 120.570 -0.398 0.000 2.493 424 I HA -0.271 3.898 4.170 -0.002 0.000 0.254 424 I C 2.443 178.472 176.117 -0.148 0.000 1.160 424 I CA 1.497 62.632 61.300 -0.275 0.000 1.445 424 I CB -1.473 36.347 38.000 -0.300 0.000 1.086 424 I HN 0.397 nan 8.210 nan 0.000 0.433 425 H N 1.229 120.161 119.070 -0.231 0.000 2.395 425 H HA -0.031 4.523 4.556 -0.002 0.000 0.299 425 H C 2.284 177.486 175.328 -0.211 0.000 1.070 425 H CA 1.741 57.657 56.048 -0.221 0.000 1.356 425 H CB -0.346 29.287 29.762 -0.215 0.000 1.401 425 H HN 0.221 nan 8.280 nan 0.000 0.524 426 G N -0.638 108.042 108.800 -0.200 0.000 2.442 426 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.219 426 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.219 426 G C 1.781 176.545 174.900 -0.227 0.000 1.141 426 G CA 1.509 46.529 45.100 -0.134 0.000 0.763 426 G HN 0.625 nan 8.290 nan 0.000 0.554 427 T N -0.775 113.644 114.554 -0.224 0.000 3.072 427 T HA 0.048 4.397 4.350 -0.002 0.000 0.266 427 T C 1.361 175.869 174.700 -0.319 0.000 1.127 427 T CA 1.445 63.427 62.100 -0.197 0.000 1.107 427 T CB -0.092 68.784 68.868 0.013 0.000 0.910 427 T HN 0.621 nan 8.240 nan 0.000 0.513 428 E N -0.016 119.861 120.200 -0.538 0.000 3.191 428 E HA 0.348 4.697 4.350 -0.002 0.000 0.192 428 E C -0.912 174.887 176.600 -1.335 0.000 0.972 428 E CA -0.845 54.963 56.400 -0.987 0.000 1.266 428 E CB -0.094 29.356 29.700 -0.415 0.000 1.076 428 E HN 0.431 nan 8.360 nan 0.000 0.462 429 N N 0.081 118.162 118.700 -1.032 0.000 2.405 429 N HA 0.391 5.130 4.740 -0.002 0.000 0.274 429 N C -2.140 173.332 175.510 -0.062 0.000 1.170 429 N CA -0.708 52.035 53.050 -0.511 0.000 0.848 429 N CB 3.001 41.209 38.487 -0.466 0.000 1.629 429 N HN 0.035 nan 8.380 nan 0.000 0.481 430 V N 1.394 121.407 119.914 0.165 0.000 2.540 430 V HA 0.330 4.449 4.120 -0.002 0.000 0.302 430 V C -0.544 175.527 176.094 -0.038 0.000 1.035 430 V CA -0.514 61.845 62.300 0.098 0.000 0.873 430 V CB 1.266 33.186 31.823 0.162 0.000 0.992 430 V HN 0.789 nan 8.190 nan 0.000 0.428 431 H N 7.747 126.440 119.070 -0.629 0.000 3.064 431 H HA 0.108 4.663 4.556 -0.002 0.000 0.329 431 H C -1.840 173.356 175.328 -0.219 0.000 1.020 431 H CA -0.239 55.387 56.048 -0.704 0.000 1.402 431 H CB 1.851 31.052 29.762 -0.934 0.000 1.379 431 H HN 0.512 nan 8.280 nan 0.000 0.594 432 P HA -0.131 nan 4.420 nan 0.000 0.214 432 P C 0.509 177.874 177.300 0.109 0.000 1.163 432 P CA 1.622 64.709 63.100 -0.022 0.000 0.883 432 P CB 0.377 32.022 31.700 -0.091 0.000 0.788 433 E N -1.865 118.504 120.200 0.281 0.000 2.476 433 E HA 0.099 4.448 4.350 -0.002 0.000 0.199 433 E C -0.278 176.370 176.600 0.079 0.000 1.021 433 E CA 0.126 56.626 56.400 0.167 0.000 0.907 433 E CB 0.370 30.162 29.700 0.154 0.000 0.974 433 E HN -0.008 nan 8.360 nan 0.000 0.489 434 V N 1.996 121.943 119.914 0.055 0.000 2.327 434 V HA 0.078 4.196 4.120 -0.002 0.000 0.272 434 V C 0.994 177.036 176.094 -0.087 0.000 1.019 434 V CA -0.185 62.038 62.300 -0.129 0.000 0.814 434 V CB 1.101 32.685 31.823 -0.398 0.000 1.040 434 V HN 0.221 nan 8.190 nan 0.000 0.440 435 S N 1.993 117.677 115.700 -0.027 0.000 2.469 435 S HA -0.136 4.333 4.470 -0.002 0.000 0.238 435 S C 1.714 176.320 174.600 0.009 0.000 0.998 435 S CA 1.238 59.438 58.200 0.000 0.000 0.957 435 S CB -0.186 63.024 63.200 0.017 0.000 0.764 435 S HN 0.919 nan 8.310 nan 0.000 0.514 436 S N -0.076 115.622 115.700 -0.003 0.000 2.575 436 S HA 0.199 4.667 4.470 -0.002 0.000 0.215 436 S C 0.371 174.992 174.600 0.034 0.000 0.966 436 S CA -0.433 57.794 58.200 0.045 0.000 0.911 436 S CB -0.302 62.940 63.200 0.070 0.000 0.780 436 S HN 0.378 nan 8.310 nan 0.000 0.514 437 T N 2.440 116.941 114.554 -0.089 0.000 2.795 437 T HA 0.664 5.013 4.350 -0.002 0.000 0.282 437 T C 0.708 175.277 174.700 -0.218 0.000 0.980 437 T CA 0.240 62.227 62.100 -0.187 0.000 1.012 437 T CB 0.948 69.508 68.868 -0.513 0.000 0.936 437 T HN 0.795 nan 8.240 nan 0.000 0.457 438 G N 2.897 111.692 108.800 -0.009 0.000 2.645 438 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.239 438 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.239 438 G C -0.712 174.224 174.900 0.060 0.000 1.331 438 G CA -0.743 44.429 45.100 0.121 0.000 0.890 438 G HN 0.789 nan 8.290 nan 0.000 0.572 439 R N -0.310 120.200 120.500 0.017 0.000 2.287 439 R HA 0.409 4.748 4.340 -0.002 0.000 0.316 439 R C -0.018 176.403 176.300 0.202 0.000 1.050 439 R CA -0.783 55.313 56.100 -0.006 0.000 0.983 439 R CB 1.129 31.210 30.300 -0.365 0.000 1.140 439 R HN 0.516 nan 8.270 nan 0.000 0.528 440 L N 1.880 123.252 121.223 0.249 0.000 2.455 440 L HA 0.210 4.549 4.340 -0.002 0.000 0.272 440 L C 1.137 178.179 176.870 0.287 0.000 1.174 440 L CA 1.517 56.496 54.840 0.232 0.000 0.869 440 L CB 0.821 42.970 42.059 0.151 0.000 1.130 440 L HN 0.915 nan 8.230 nan 0.000 0.474 441 G N 3.237 112.170 108.800 0.220 0.000 2.143 441 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.249 441 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.249 441 G C 0.539 175.581 174.900 0.237 0.000 0.981 441 G CA 0.725 45.969 45.100 0.241 0.000 0.665 441 G HN 1.097 nan 8.290 nan 0.000 0.528 442 Y N -0.562 119.826 120.300 0.147 0.000 2.256 442 Y HA 0.097 4.646 4.550 -0.002 0.000 0.288 442 Y C 2.155 178.126 175.900 0.120 0.000 1.155 442 Y CA 1.754 59.913 58.100 0.099 0.000 1.203 442 Y CB -0.522 37.921 38.460 -0.029 0.000 0.980 442 Y HN 0.392 nan 8.280 nan 0.000 0.530 443 E N 0.069 119.905 120.200 -0.607 0.000 2.058 443 E HA -0.201 4.147 4.350 -0.002 0.000 0.194 443 E C 1.847 178.288 176.600 -0.264 0.000 0.997 443 E CA 2.024 58.130 56.400 -0.491 0.000 0.801 443 E CB -0.429 28.844 29.700 -0.711 0.000 0.746 443 E HN 0.616 nan 8.360 nan 0.000 0.450 444 Y N -0.848 119.379 120.300 -0.122 0.000 2.114 444 Y HA -0.256 4.293 4.550 -0.002 0.000 0.284 444 Y C 2.244 178.098 175.900 -0.077 0.000 1.143 444 Y CA 1.590 59.620 58.100 -0.115 0.000 1.135 444 Y CB -0.785 37.612 38.460 -0.106 0.000 0.980 444 Y HN 0.156 nan 8.280 nan 0.000 0.499 445 Y N 1.416 121.784 120.300 0.114 0.000 2.151 445 Y HA -0.333 4.216 4.550 -0.002 0.000 0.284 445 Y C 1.971 177.903 175.900 0.054 0.000 1.166 445 Y CA 2.029 60.199 58.100 0.116 0.000 1.163 445 Y CB -0.485 38.131 38.460 0.260 0.000 0.974 445 Y HN 0.114 nan 8.280 nan 0.000 0.511 446 N N 0.014 118.776 118.700 0.104 0.000 2.250 446 N HA -0.104 4.635 4.740 -0.002 0.000 0.181 446 N C 1.789 177.245 175.510 -0.090 0.000 1.017 446 N CA 1.285 54.330 53.050 -0.009 0.000 0.866 446 N CB -0.372 38.170 38.487 0.091 0.000 0.985 446 N HN 0.392 nan 8.380 nan 0.000 0.429 447 K N 0.068 120.414 120.400 -0.091 0.000 2.031 447 K HA 0.032 4.351 4.320 -0.002 0.000 0.205 447 K C 1.040 177.557 176.600 -0.138 0.000 1.049 447 K CA 0.901 57.121 56.287 -0.112 0.000 0.939 447 K CB 0.127 32.553 32.500 -0.124 0.000 0.717 447 K HN -0.059 nan 8.250 nan 0.000 0.438 448 L N -0.815 120.292 121.223 -0.192 0.000 2.463 448 L HA 0.285 4.624 4.340 -0.002 0.000 0.219 448 L C 1.302 178.037 176.870 -0.225 0.000 1.088 448 L CA 1.375 56.049 54.840 -0.276 0.000 0.849 448 L CB 0.366 42.093 42.059 -0.554 0.000 1.012 448 L HN 0.542 nan 8.230 nan 0.000 0.468 449 G N -0.727 107.921 108.800 -0.253 0.000 2.157 449 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.248 449 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.248 449 G C 0.136 175.005 174.900 -0.052 0.000 0.979 449 G CA 0.481 45.446 45.100 -0.225 0.000 0.650 449 G HN 0.450 nan 8.290 nan 0.000 0.529 450 Y N -3.266 116.993 120.300 -0.067 0.000 2.702 450 Y HA 0.609 5.158 4.550 -0.002 0.000 0.336 450 Y C -0.637 175.385 175.900 0.204 0.000 1.203 450 Y CA -1.598 56.581 58.100 0.131 0.000 1.072 450 Y CB 0.820 39.308 38.460 0.048 0.000 1.327 450 Y HN 0.429 nan 8.280 nan 0.000 0.456 451 V N 3.263 123.389 119.914 0.354 0.000 2.348 451 V HA 0.385 4.504 4.120 -0.002 0.000 0.270 451 V C -2.232 173.932 176.094 0.117 0.000 1.037 451 V CA -1.841 60.548 62.300 0.147 0.000 0.872 451 V CB 0.616 32.507 31.823 0.113 0.000 1.002 451 V HN 0.576 nan 8.190 nan 0.000 0.464 452 P HA -0.042 nan 4.420 nan 0.000 0.267 452 P C 0.216 177.502 177.300 -0.022 0.000 1.201 452 P CA 0.230 63.352 63.100 0.038 0.000 0.775 452 P CB 0.456 32.040 31.700 -0.193 0.000 0.854 453 Y N 2.282 122.538 120.300 -0.074 0.000 2.457 453 Y HA -0.084 4.465 4.550 -0.002 0.000 0.292 453 Y C 0.750 176.584 175.900 -0.109 0.000 1.125 453 Y CA 1.255 59.289 58.100 -0.110 0.000 1.254 453 Y CB 0.119 38.522 38.460 -0.094 0.000 1.012 453 Y HN 0.278 nan 8.280 nan 0.000 0.555 454 D N -0.284 120.107 120.400 -0.016 0.000 2.891 454 D HA 0.092 4.731 4.640 -0.002 0.000 0.332 454 D C -0.154 176.086 176.300 -0.099 0.000 1.369 454 D CA 0.189 54.168 54.000 -0.036 0.000 0.827 454 D CB -0.404 40.447 40.800 0.086 0.000 1.141 454 D HN 0.148 nan 8.370 nan 0.000 0.464 455 V N -2.736 117.064 119.914 -0.191 0.000 2.909 455 V HA 0.468 4.587 4.120 -0.002 0.000 0.362 455 V C 0.364 176.368 176.094 -0.149 0.000 1.356 455 V CA -0.954 61.224 62.300 -0.203 0.000 1.195 455 V CB -0.259 31.269 31.823 -0.492 0.000 1.256 455 V HN 0.082 nan 8.190 nan 0.000 0.567 456 K N 0.462 120.786 120.400 -0.127 0.000 3.129 456 K HA -0.153 4.166 4.320 -0.002 0.000 0.273 456 K C -0.311 176.233 176.600 -0.092 0.000 1.123 456 K CA 1.250 57.483 56.287 -0.091 0.000 0.800 456 K CB -1.664 30.811 32.500 -0.043 0.000 1.238 456 K HN 0.812 nan 8.250 nan 0.000 0.492 457 I N 1.653 122.138 120.570 -0.141 0.000 2.495 457 I HA 0.166 4.335 4.170 -0.002 0.000 0.277 457 I C -0.072 175.948 176.117 -0.162 0.000 1.045 457 I CA -0.963 60.267 61.300 -0.117 0.000 1.135 457 I CB 1.116 39.060 38.000 -0.094 0.000 1.241 457 I HN 0.066 nan 8.210 nan 0.000 0.469 458 N N 5.311 123.934 118.700 -0.129 0.000 2.441 458 N HA 0.014 4.753 4.740 -0.002 0.000 0.251 458 N C 0.371 175.775 175.510 -0.175 0.000 1.242 458 N CA 0.432 53.391 53.050 -0.153 0.000 0.898 458 N CB 0.395 38.869 38.487 -0.023 0.000 1.100 458 N HN 0.515 nan 8.380 nan 0.000 0.443 459 E N -0.977 119.064 120.200 -0.266 0.000 2.637 459 E HA -0.279 4.070 4.350 -0.002 0.000 0.265 459 E C 0.383 176.826 176.600 -0.261 0.000 1.073 459 E CA 0.775 57.016 56.400 -0.265 0.000 0.778 459 E CB -1.650 27.953 29.700 -0.162 0.000 1.362 459 E HN 0.759 nan 8.360 nan 0.000 0.413 460 N N 0.136 118.677 118.700 -0.265 0.000 2.104 460 N HA -0.210 4.529 4.740 -0.002 0.000 0.190 460 N C 1.809 177.199 175.510 -0.201 0.000 1.024 460 N CA 1.553 54.483 53.050 -0.201 0.000 0.853 460 N CB -0.276 38.112 38.487 -0.165 0.000 1.008 460 N HN 0.281 nan 8.380 nan 0.000 0.424 461 A N 0.325 122.955 122.820 -0.316 0.000 1.969 461 A HA 0.252 4.571 4.320 -0.002 0.000 0.218 461 A C 2.382 179.828 177.584 -0.229 0.000 1.169 461 A CA 1.478 53.334 52.037 -0.302 0.000 0.635 461 A CB -0.981 17.630 19.000 -0.647 0.000 0.810 461 A HN 0.470 nan 8.150 nan 0.000 0.445 462 A N -0.094 122.505 122.820 -0.368 0.000 1.929 462 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 462 A C 2.213 179.708 177.584 -0.149 0.000 1.176 462 A CA 1.238 53.032 52.037 -0.404 0.000 0.628 462 A CB -0.394 18.224 19.000 -0.635 0.000 0.816 462 A HN 0.529 nan 8.150 nan 0.000 0.444 463 R N -0.614 119.731 120.500 -0.258 0.000 2.083 463 R HA -0.102 4.237 4.340 -0.002 0.000 0.237 463 R C 2.302 178.166 176.300 -0.727 0.000 1.137 463 R CA 1.946 57.709 56.100 -0.563 0.000 0.951 463 R CB -0.957 28.965 30.300 -0.632 0.000 0.851 463 R HN 0.525 nan 8.270 nan 0.000 0.434 464 T N 1.842 116.222 114.554 -0.290 0.000 2.635 464 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 464 T C 1.950 176.797 174.700 0.246 0.000 1.040 464 T CA 1.377 63.535 62.100 0.096 0.000 1.156 464 T CB -0.303 68.726 68.868 0.269 0.000 0.863 464 T HN 0.116 nan 8.240 nan 0.000 0.430 465 L N 0.467 121.830 121.223 0.234 0.000 2.017 465 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 465 L C 2.784 179.892 176.870 0.397 0.000 1.073 465 L CA 1.521 56.577 54.840 0.359 0.000 0.745 465 L CB -0.507 41.778 42.059 0.377 0.000 0.894 465 L HN 0.315 nan 8.230 nan 0.000 0.432 466 E N -1.180 119.220 120.200 0.333 0.000 2.107 466 E HA -0.196 4.153 4.350 -0.002 0.000 0.191 466 E C 2.159 178.966 176.600 0.345 0.000 0.982 466 E CA 0.863 57.481 56.400 0.362 0.000 0.809 466 E CB -0.030 29.875 29.700 0.342 0.000 0.756 466 E HN 0.381 nan 8.360 nan 0.000 0.459 467 Y N 0.656 121.032 120.300 0.127 0.000 2.128 467 Y HA -0.179 4.370 4.550 -0.002 0.000 0.284 467 Y C 2.414 178.413 175.900 0.164 0.000 1.154 467 Y CA 0.758 58.847 58.100 -0.018 0.000 1.149 467 Y CB -1.194 36.972 38.460 -0.490 0.000 0.976 467 Y HN 0.043 nan 8.280 nan 0.000 0.505 468 A N -0.593 122.537 122.820 0.518 0.000 1.908 468 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 468 A C 2.194 179.944 177.584 0.277 0.000 1.181 468 A CA 1.861 54.208 52.037 0.516 0.000 0.627 468 A CB -1.398 17.976 19.000 0.623 0.000 0.818 468 A HN 0.555 nan 8.150 nan 0.000 0.445 469 Y N 1.218 121.582 120.300 0.106 0.000 2.220 469 Y HA -0.159 4.390 4.550 -0.002 0.000 0.291 469 Y C 1.791 177.648 175.900 -0.072 0.000 1.129 469 Y CA 1.704 59.679 58.100 -0.208 0.000 1.161 469 Y CB -0.300 38.224 38.460 0.107 0.000 0.997 469 Y HN 0.340 nan 8.280 nan 0.000 0.522 470 D N 0.481 120.759 120.400 -0.204 0.000 2.133 470 D HA -0.206 4.433 4.640 -0.002 0.000 0.195 470 D C 1.693 177.852 176.300 -0.234 0.000 0.997 470 D CA 1.776 55.592 54.000 -0.306 0.000 0.840 470 D CB -0.397 40.342 40.800 -0.102 0.000 0.947 470 D HN 0.466 nan 8.370 nan 0.000 0.452 471 D N -0.426 119.961 120.400 -0.022 0.000 2.144 471 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 471 D C 1.857 178.176 176.300 0.031 0.000 0.984 471 D CA 0.404 54.473 54.000 0.114 0.000 0.834 471 D CB -0.450 40.568 40.800 0.363 0.000 0.955 471 D HN 0.335 nan 8.370 nan 0.000 0.465 472 W N 1.607 122.748 121.300 -0.264 0.000 2.318 472 W HA -0.327 4.332 4.660 -0.002 0.000 0.313 472 W C 2.377 178.759 176.519 -0.229 0.000 1.221 472 W CA 1.617 58.763 57.345 -0.333 0.000 1.266 472 W CB -0.581 28.536 29.460 -0.572 0.000 1.150 472 W HN -0.010 nan 8.180 nan 0.000 0.496 473 C N 0.233 119.307 119.300 -0.377 0.000 2.413 473 C HA -0.222 4.237 4.460 -0.002 0.000 0.276 473 C C 2.694 177.355 174.990 -0.548 0.000 1.236 473 C CA 1.306 59.988 59.018 -0.559 0.000 1.735 473 C CB -1.597 25.857 27.740 -0.476 0.000 2.031 473 C HN 0.383 nan 8.230 nan 0.000 0.474 474 I N -0.204 120.083 120.570 -0.471 0.000 2.252 474 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 474 I C 2.500 178.343 176.117 -0.455 0.000 1.102 474 I CA 1.799 62.769 61.300 -0.550 0.000 1.385 474 I CB -0.671 36.816 38.000 -0.855 0.000 1.064 474 I HN 0.402 nan 8.210 nan 0.000 0.414 475 Y N 2.085 122.133 120.300 -0.419 0.000 2.102 475 Y HA -0.330 4.218 4.550 -0.002 0.000 0.280 475 Y C 2.719 178.408 175.900 -0.352 0.000 1.178 475 Y CA 1.671 59.620 58.100 -0.251 0.000 1.146 475 Y CB -0.215 38.126 38.460 -0.198 0.000 0.968 475 Y HN -0.037 nan 8.280 nan 0.000 0.504 476 R N -0.072 119.963 120.500 -0.774 0.000 2.081 476 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 476 R C 2.239 178.192 176.300 -0.579 0.000 1.131 476 R CA 1.496 57.095 56.100 -0.834 0.000 0.960 476 R CB -0.983 28.753 30.300 -0.939 0.000 0.856 476 R HN 0.444 nan 8.270 nan 0.000 0.436 477 L N 0.674 121.607 121.223 -0.484 0.000 2.109 477 L HA 0.018 4.357 4.340 -0.002 0.000 0.207 477 L C 2.177 178.831 176.870 -0.359 0.000 1.086 477 L CA 1.678 56.280 54.840 -0.396 0.000 0.760 477 L CB -0.554 41.287 42.059 -0.364 0.000 0.910 477 L HN 0.091 nan 8.230 nan 0.000 0.437 478 A N -0.882 121.758 122.820 -0.299 0.000 2.015 478 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 478 A C 2.388 179.789 177.584 -0.305 0.000 1.163 478 A CA 1.736 53.614 52.037 -0.265 0.000 0.646 478 A CB -0.443 18.519 19.000 -0.063 0.000 0.806 478 A HN 0.474 nan 8.150 nan 0.000 0.448 479 K N -0.292 119.871 120.400 -0.395 0.000 2.137 479 K HA -0.092 4.227 4.320 -0.002 0.000 0.202 479 K C 1.974 178.415 176.600 -0.264 0.000 1.052 479 K CA 1.284 57.358 56.287 -0.354 0.000 0.961 479 K CB -0.067 32.104 32.500 -0.549 0.000 0.741 479 K HN 0.341 nan 8.250 nan 0.000 0.452 480 E N 0.544 120.576 120.200 -0.281 0.000 2.017 480 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 480 E C -0.110 176.390 176.600 -0.166 0.000 0.997 480 E CA 0.916 57.204 56.400 -0.186 0.000 0.804 480 E CB -0.184 29.424 29.700 -0.154 0.000 0.757 480 E HN 0.091 nan 8.360 nan 0.000 0.448 481 L N 1.163 122.237 121.223 -0.248 0.000 2.467 481 L HA 0.271 4.610 4.340 -0.002 0.000 0.270 481 L C 0.538 177.268 176.870 -0.234 0.000 1.205 481 L CA 0.749 55.433 54.840 -0.261 0.000 0.828 481 L CB -0.015 41.795 42.059 -0.414 0.000 1.101 481 L HN 0.165 nan 8.230 nan 0.000 0.479 482 K N 4.214 124.503 120.400 -0.185 0.000 2.250 482 K HA 0.452 4.771 4.320 -0.002 0.000 0.280 482 K C 0.048 176.549 176.600 -0.165 0.000 1.098 482 K CA -0.564 55.635 56.287 -0.147 0.000 0.916 482 K CB -0.207 32.234 32.500 -0.099 0.000 1.209 482 K HN 0.456 nan 8.250 nan 0.000 0.461 483 R N 1.778 122.176 120.500 -0.170 0.000 2.828 483 R HA 0.504 4.843 4.340 -0.002 0.000 0.264 483 R C -2.542 173.719 176.300 -0.065 0.000 1.022 483 R CA -2.473 53.535 56.100 -0.154 0.000 1.021 483 R CB 0.882 31.056 30.300 -0.211 0.000 1.163 483 R HN 0.438 nan 8.270 nan 0.000 0.494 484 P HA -0.008 nan 4.420 nan 0.000 0.264 484 P C 0.697 178.011 177.300 0.024 0.000 1.183 484 P CA 0.457 63.557 63.100 0.000 0.000 0.763 484 P CB 0.419 32.128 31.700 0.015 0.000 0.807 485 K N 2.688 123.102 120.400 0.023 0.000 2.160 485 K HA -0.230 4.089 4.320 -0.002 0.000 0.206 485 K C 2.137 178.773 176.600 0.060 0.000 1.047 485 K CA 2.594 58.906 56.287 0.042 0.000 0.930 485 K CB -1.782 30.737 32.500 0.032 0.000 0.720 485 K HN 0.549 nan 8.250 nan 0.000 0.450 486 K N 1.156 121.585 120.400 0.048 0.000 2.217 486 K HA -0.025 4.294 4.320 -0.002 0.000 0.202 486 K C 2.120 178.760 176.600 0.067 0.000 1.051 486 K CA 1.462 57.776 56.287 0.045 0.000 0.952 486 K CB -0.262 32.254 32.500 0.027 0.000 0.736 486 K HN 0.792 nan 8.250 nan 0.000 0.453 487 E N -0.231 120.032 120.200 0.104 0.000 2.021 487 E HA 0.041 4.390 4.350 -0.002 0.000 0.189 487 E C 2.101 178.874 176.600 0.288 0.000 0.980 487 E CA 0.842 57.357 56.400 0.192 0.000 0.803 487 E CB -0.157 29.674 29.700 0.217 0.000 0.766 487 E HN 0.513 nan 8.360 nan 0.000 0.449 488 I N 1.236 121.941 120.570 0.225 0.000 2.151 488 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 488 I C 2.340 178.672 176.117 0.358 0.000 1.080 488 I CA 1.152 62.616 61.300 0.273 0.000 1.339 488 I CB -0.204 37.884 38.000 0.146 0.000 1.039 488 I HN 0.008 nan 8.210 nan 0.000 0.409 489 S N 0.495 116.331 115.700 0.226 0.000 2.428 489 S HA -0.102 4.367 4.470 -0.002 0.000 0.230 489 S C 1.833 176.499 174.600 0.110 0.000 1.014 489 S CA 0.760 59.066 58.200 0.177 0.000 0.957 489 S CB -0.302 62.964 63.200 0.109 0.000 0.784 489 S HN 0.318 nan 8.310 nan 0.000 0.499 490 L N 0.864 122.114 121.223 0.044 0.000 2.017 490 L HA 0.015 4.354 4.340 -0.002 0.000 0.208 490 L C 1.718 178.483 176.870 -0.176 0.000 1.073 490 L CA 1.856 56.615 54.840 -0.135 0.000 0.745 490 L CB -0.572 41.301 42.059 -0.309 0.000 0.894 490 L HN 0.195 nan 8.230 nan 0.000 0.432 491 F N -0.423 119.600 119.950 0.123 0.000 2.367 491 F HA 0.050 4.576 4.527 -0.002 0.000 0.298 491 F C 2.440 178.307 175.800 0.111 0.000 1.094 491 F CA 0.826 58.900 58.000 0.124 0.000 1.409 491 F CB -1.024 38.046 39.000 0.118 0.000 1.064 491 F HN 0.170 nan 8.300 nan 0.000 0.528 492 A N -0.067 122.920 122.820 0.279 0.000 1.933 492 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 492 A C 2.298 180.019 177.584 0.228 0.000 1.175 492 A CA 1.636 53.751 52.037 0.130 0.000 0.628 492 A CB -0.590 18.515 19.000 0.176 0.000 0.814 492 A HN 0.303 nan 8.150 nan 0.000 0.444 493 K N -0.499 119.986 120.400 0.142 0.000 1.984 493 K HA -0.123 4.196 4.320 -0.002 0.000 0.209 493 K C 2.319 178.976 176.600 0.095 0.000 1.046 493 K CA 1.355 57.696 56.287 0.091 0.000 0.934 493 K CB -0.208 32.302 32.500 0.015 0.000 0.717 493 K HN 0.388 nan 8.250 nan 0.000 0.438 494 R N 0.059 120.597 120.500 0.065 0.000 2.117 494 R HA -0.151 4.188 4.340 -0.002 0.000 0.243 494 R C 2.270 178.713 176.300 0.239 0.000 1.143 494 R CA 1.282 57.440 56.100 0.096 0.000 0.968 494 R CB -0.395 29.972 30.300 0.112 0.000 0.863 494 R HN 0.277 nan 8.270 nan 0.000 0.444 495 A N 0.597 123.576 122.820 0.265 0.000 2.032 495 A HA -0.146 4.173 4.320 -0.002 0.000 0.221 495 A C 1.768 179.677 177.584 0.542 0.000 1.165 495 A CA 1.288 53.533 52.037 0.347 0.000 0.645 495 A CB -0.181 18.881 19.000 0.103 0.000 0.807 495 A HN 0.135 nan 8.150 nan 0.000 0.453 496 M N 0.283 120.101 119.600 0.363 0.000 2.568 496 M HA 0.093 4.572 4.480 -0.002 0.000 0.226 496 M C 0.721 176.964 176.300 -0.096 0.000 1.148 496 M CA 0.130 55.511 55.300 0.134 0.000 1.007 496 M CB -1.095 31.537 32.600 0.053 0.000 1.651 496 M HN 0.303 nan 8.290 nan 0.000 0.488 497 N N 0.591 119.368 118.700 0.128 0.000 2.453 497 N HA -0.158 4.581 4.740 -0.002 0.000 0.183 497 N C 1.500 177.099 175.510 0.149 0.000 1.041 497 N CA 0.907 54.021 53.050 0.105 0.000 0.900 497 N CB -0.300 38.281 38.487 0.157 0.000 0.961 497 N HN 0.610 nan 8.380 nan 0.000 0.443 498 Y N 0.488 120.930 120.300 0.236 0.000 2.333 498 Y HA -0.006 4.543 4.550 -0.002 0.000 0.290 498 Y C 1.757 177.753 175.900 0.159 0.000 1.144 498 Y CA 0.944 59.170 58.100 0.209 0.000 1.228 498 Y CB -0.544 38.038 38.460 0.202 0.000 0.985 498 Y HN -0.125 nan 8.280 nan 0.000 0.542 499 K N 0.533 120.654 120.400 -0.466 0.000 2.283 499 K HA -0.105 4.214 4.320 -0.002 0.000 0.202 499 K C 1.229 177.814 176.600 -0.024 0.000 1.048 499 K CA 1.074 57.197 56.287 -0.274 0.000 0.948 499 K CB -0.230 32.014 32.500 -0.426 0.000 0.742 499 K HN 0.386 nan 8.250 nan 0.000 0.458 500 N N 0.682 119.368 118.700 -0.023 0.000 2.520 500 N HA -0.075 4.663 4.740 -0.002 0.000 0.185 500 N C 1.067 176.522 175.510 -0.090 0.000 1.068 500 N CA 0.884 53.906 53.050 -0.046 0.000 0.911 500 N CB 0.214 38.713 38.487 0.020 0.000 0.961 500 N HN 0.221 nan 8.380 nan 0.000 0.446 501 L N -0.914 120.372 121.223 0.105 0.000 2.966 501 L HA 0.286 4.625 4.340 -0.002 0.000 0.262 501 L C -0.165 176.875 176.870 0.283 0.000 1.165 501 L CA -0.337 54.623 54.840 0.200 0.000 0.978 501 L CB 0.342 42.484 42.059 0.137 0.000 1.337 501 L HN -0.059 nan 8.230 nan 0.000 0.563 502 F N 1.586 121.613 119.950 0.127 0.000 2.420 502 F HA 0.241 4.767 4.527 -0.002 0.000 0.352 502 F C 0.266 175.975 175.800 -0.152 0.000 1.108 502 F CA -0.578 57.402 58.000 -0.032 0.000 1.162 502 F CB 0.720 39.719 39.000 -0.000 0.000 1.118 502 F HN -0.109 nan 8.300 nan 0.000 0.510 503 D N 5.498 125.236 120.400 -1.105 0.000 2.427 503 D HA 0.181 4.820 4.640 -0.002 0.000 0.226 503 D C 0.696 176.455 176.300 -0.901 0.000 1.076 503 D CA -0.330 53.016 54.000 -1.091 0.000 0.849 503 D CB 1.408 41.343 40.800 -1.441 0.000 1.052 503 D HN 0.577 nan 8.370 nan 0.000 0.515 504 K N 1.917 122.113 120.400 -0.342 0.000 2.152 504 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 504 K C 1.393 177.915 176.600 -0.131 0.000 1.048 504 K CA 1.309 57.573 56.287 -0.038 0.000 0.933 504 K CB 0.253 32.823 32.500 0.116 0.000 0.721 504 K HN 0.519 nan 8.250 nan 0.000 0.447 505 E N -0.459 119.616 120.200 -0.208 0.000 2.007 505 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 505 E C 1.945 178.440 176.600 -0.176 0.000 0.999 505 E CA 1.743 58.049 56.400 -0.156 0.000 0.811 505 E CB -0.019 29.588 29.700 -0.155 0.000 0.762 505 E HN 0.352 nan 8.360 nan 0.000 0.450 506 S N 0.098 115.635 115.700 -0.272 0.000 2.489 506 S HA -0.020 4.449 4.470 -0.002 0.000 0.228 506 S C 0.623 175.014 174.600 -0.348 0.000 0.995 506 S CA 0.477 58.528 58.200 -0.248 0.000 0.934 506 S CB -0.077 63.020 63.200 -0.171 0.000 0.771 506 S HN 0.192 nan 8.310 nan 0.000 0.522 507 K N 0.414 120.526 120.400 -0.480 0.000 3.192 507 K HA -0.116 4.203 4.320 -0.002 0.000 0.278 507 K C -0.893 175.291 176.600 -0.693 0.000 1.164 507 K CA 0.604 56.600 56.287 -0.486 0.000 0.816 507 K CB -2.103 30.338 32.500 -0.099 0.000 1.256 507 K HN 0.484 nan 8.250 nan 0.000 0.497 508 L N -0.089 120.578 121.223 -0.926 0.000 2.376 508 L HA 0.523 4.862 4.340 -0.002 0.000 0.258 508 L C 0.231 176.689 176.870 -0.686 0.000 1.013 508 L CA -1.405 52.995 54.840 -0.733 0.000 0.822 508 L CB 1.514 43.195 42.059 -0.629 0.000 1.388 508 L HN -0.103 nan 8.230 nan 0.000 0.413 509 M N 1.978 121.354 119.600 -0.374 0.000 2.243 509 M HA 0.375 4.854 4.480 -0.002 0.000 0.341 509 M C -0.293 175.958 176.300 -0.081 0.000 1.130 509 M CA 0.406 55.623 55.300 -0.138 0.000 1.162 509 M CB 0.631 33.304 32.600 0.121 0.000 1.497 509 M HN 0.555 nan 8.290 nan 0.000 0.456 510 R N 0.254 120.642 120.500 -0.188 0.000 2.629 510 R HA 0.535 4.874 4.340 -0.002 0.000 0.266 510 R C -0.555 175.651 176.300 -0.157 0.000 1.051 510 R CA -0.482 55.375 56.100 -0.405 0.000 0.895 510 R CB 1.449 30.970 30.300 -1.297 0.000 1.246 510 R HN 0.886 nan 8.270 nan 0.000 0.459 511 G N 2.563 111.255 108.800 -0.180 0.000 2.441 511 G HA2 0.210 4.169 3.960 -0.002 0.000 0.243 511 G HA3 0.210 4.169 3.960 -0.002 0.000 0.243 511 G C -0.780 174.080 174.900 -0.067 0.000 1.281 511 G CA -0.319 44.734 45.100 -0.078 0.000 0.854 511 G HN 0.532 nan 8.290 nan 0.000 0.560 512 R N 1.418 121.863 120.500 -0.091 0.000 2.599 512 R HA 0.204 4.543 4.340 -0.002 0.000 0.295 512 R C -0.227 176.050 176.300 -0.039 0.000 0.963 512 R CA -0.848 55.075 56.100 -0.295 0.000 0.883 512 R CB 0.916 30.675 30.300 -0.900 0.000 1.171 512 R HN 0.585 nan 8.270 nan 0.000 0.450 513 N N 1.689 120.359 118.700 -0.051 0.000 2.399 513 N HA -0.081 4.658 4.740 -0.002 0.000 0.250 513 N C 0.739 176.322 175.510 0.122 0.000 1.272 513 N CA 0.079 53.162 53.050 0.054 0.000 0.928 513 N CB 0.865 39.356 38.487 0.006 0.000 1.158 513 N HN 0.708 nan 8.380 nan 0.000 0.463 514 E N 0.511 120.756 120.200 0.075 0.000 2.118 514 E HA -0.247 4.102 4.350 -0.002 0.000 0.195 514 E C 0.493 177.130 176.600 0.061 0.000 0.992 514 E CA 1.669 58.100 56.400 0.051 0.000 0.804 514 E CB 0.055 29.765 29.700 0.017 0.000 0.741 514 E HN 0.614 nan 8.360 nan 0.000 0.458 515 D N -1.430 118.993 120.400 0.039 0.000 2.219 515 D HA -0.042 4.597 4.640 -0.002 0.000 0.205 515 D C 1.453 177.760 176.300 0.012 0.000 0.970 515 D CA 1.267 55.278 54.000 0.017 0.000 0.851 515 D CB -0.087 40.714 40.800 0.001 0.000 0.943 515 D HN 0.356 nan 8.370 nan 0.000 0.488 516 G N -0.782 108.023 108.800 0.008 0.000 2.229 516 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.189 516 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.189 516 G C 0.351 175.111 174.900 -0.233 0.000 1.000 516 G CA 0.105 45.164 45.100 -0.068 0.000 0.663 516 G HN 0.751 nan 8.290 nan 0.000 0.493 517 T N -0.155 114.301 114.554 -0.164 0.000 2.832 517 T HA 0.631 4.980 4.350 -0.002 0.000 0.296 517 T C 0.274 174.852 174.700 -0.204 0.000 0.968 517 T CA -0.643 61.359 62.100 -0.164 0.000 1.107 517 T CB 1.348 70.172 68.868 -0.074 0.000 0.916 517 T HN 0.235 nan 8.240 nan 0.000 0.517 518 F N 2.725 122.558 119.950 -0.196 0.000 2.607 518 F HA 0.120 4.645 4.527 -0.002 0.000 0.374 518 F C 1.406 177.032 175.800 -0.290 0.000 1.104 518 F CA -0.085 57.746 58.000 -0.282 0.000 1.296 518 F CB 0.441 39.244 39.000 -0.328 0.000 1.085 518 F HN 0.625 nan 8.300 nan 0.000 0.584 519 Q N 2.935 122.647 119.800 -0.145 0.000 2.283 519 Q HA 0.033 4.372 4.340 -0.002 0.000 0.301 519 Q C -0.955 174.907 176.000 -0.229 0.000 1.063 519 Q CA 0.640 56.225 55.803 -0.363 0.000 0.952 519 Q CB 0.595 28.775 28.738 -0.930 0.000 1.166 519 Q HN 0.723 nan 8.270 nan 0.000 0.381 520 S N 4.488 120.095 115.700 -0.154 0.000 2.549 520 S HA 0.601 5.069 4.470 -0.002 0.000 0.280 520 S C -2.426 172.158 174.600 -0.027 0.000 1.109 520 S CA -0.988 57.180 58.200 -0.054 0.000 0.905 520 S CB 1.708 64.892 63.200 -0.027 0.000 1.081 520 S HN 0.653 nan 8.310 nan 0.000 0.477 521 P HA 0.333 nan 4.420 nan 0.000 0.271 521 P C -1.271 176.081 177.300 0.086 0.000 1.218 521 P CA -0.294 62.829 63.100 0.038 0.000 0.780 521 P CB 0.241 31.958 31.700 0.029 0.000 0.901 522 F N 1.809 121.706 119.950 -0.087 0.000 2.427 522 F HA 0.376 4.902 4.527 -0.002 0.000 0.346 522 F C -0.485 175.282 175.800 -0.056 0.000 1.120 522 F CA -0.710 57.229 58.000 -0.102 0.000 1.033 522 F CB 1.170 40.074 39.000 -0.160 0.000 1.126 522 F HN 0.156 nan 8.300 nan 0.000 0.462 523 S N 8.653 124.040 115.700 -0.522 0.000 2.601 523 S HA 0.273 4.742 4.470 -0.002 0.000 0.312 523 S C -1.919 172.241 174.600 -0.733 0.000 1.107 523 S CA -1.010 56.887 58.200 -0.505 0.000 1.129 523 S CB 1.268 64.382 63.200 -0.143 0.000 0.982 523 S HN 0.539 nan 8.310 nan 0.000 0.469 524 P HA -0.001 nan 4.420 nan 0.000 0.228 524 P C 0.592 177.790 177.300 -0.170 0.000 1.151 524 P CA 0.705 63.414 63.100 -0.651 0.000 0.770 524 P CB 0.146 31.532 31.700 -0.524 0.000 0.786 525 L N -1.436 119.753 121.223 -0.056 0.000 2.616 525 L HA 0.201 4.540 4.340 -0.002 0.000 0.229 525 L C 1.354 178.373 176.870 0.248 0.000 1.110 525 L CA -0.201 54.712 54.840 0.123 0.000 0.884 525 L CB -0.108 42.028 42.059 0.129 0.000 1.115 525 L HN -0.146 nan 8.230 nan 0.000 0.481 526 K N 0.764 121.265 120.400 0.169 0.000 2.383 526 K HA 0.007 4.326 4.320 -0.002 0.000 0.286 526 K C -1.029 175.812 176.600 0.400 0.000 1.051 526 K CA -0.440 56.028 56.287 0.302 0.000 0.974 526 K CB 0.439 33.059 32.500 0.200 0.000 0.968 526 K HN -0.105 nan 8.250 nan 0.000 0.475 527 W N 3.588 125.048 121.300 0.267 0.000 2.251 527 W HA 0.362 5.020 4.660 -0.002 0.000 0.329 527 W C 1.001 177.724 176.519 0.339 0.000 1.234 527 W CA 1.163 58.717 57.345 0.348 0.000 1.228 527 W CB 0.741 30.437 29.460 0.393 0.000 1.135 527 W HN 1.008 nan 8.180 nan 0.000 0.576 528 G N 1.995 111.080 108.800 0.476 0.000 2.539 528 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.256 528 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.256 528 G C 0.451 175.032 174.900 -0.532 0.000 1.233 528 G CA 1.017 46.097 45.100 -0.033 0.000 0.936 528 G HN 0.773 nan 8.290 nan 0.000 0.571 529 D N -2.506 116.888 120.400 -1.677 0.000 4.570 529 D HA -0.216 4.422 4.640 -0.002 0.000 0.219 529 D C 2.167 178.103 176.300 -0.607 0.000 0.595 529 D CA 4.453 57.769 54.000 -1.140 0.000 1.484 529 D CB -1.535 38.961 40.800 -0.506 0.000 0.932 529 D HN 1.863 nan 8.370 nan 0.000 0.407 530 A N -0.788 121.792 122.820 -0.400 0.000 2.016 530 A HA 0.302 4.621 4.320 -0.002 0.000 0.217 530 A C 1.080 178.158 177.584 -0.844 0.000 1.162 530 A CA 1.250 52.950 52.037 -0.562 0.000 0.662 530 A CB -0.220 18.442 19.000 -0.562 0.000 0.812 530 A HN 0.263 nan 8.150 nan 0.000 0.450 531 F N -1.829 117.995 119.950 -0.209 0.000 2.631 531 F HA 0.565 5.091 4.527 -0.002 0.000 0.350 531 F C 0.542 176.245 175.800 -0.162 0.000 1.080 531 F CA -0.564 57.268 58.000 -0.279 0.000 1.026 531 F CB 1.325 40.222 39.000 -0.171 0.000 1.347 531 F HN -0.197 nan 8.300 nan 0.000 0.501 532 T N -0.262 114.389 114.554 0.163 0.000 2.791 532 T HA 0.314 4.662 4.350 -0.002 0.000 0.288 532 T C -0.593 174.371 174.700 0.440 0.000 0.999 532 T CA -0.395 61.860 62.100 0.259 0.000 0.952 532 T CB 0.079 69.026 68.868 0.131 0.000 0.938 532 T HN 0.693 nan 8.240 nan 0.000 0.444 533 E N 2.055 122.509 120.200 0.423 0.000 2.269 533 E HA -0.168 4.181 4.350 -0.002 0.000 0.223 533 E C 0.350 177.064 176.600 0.191 0.000 1.244 533 E CA 0.609 57.240 56.400 0.386 0.000 0.713 533 E CB -1.648 28.190 29.700 0.229 0.000 1.178 533 E HN 1.086 nan 8.360 nan 0.000 0.370 534 G N 0.153 108.973 108.800 0.034 0.000 2.451 534 G HA2 0.403 4.362 3.960 -0.002 0.000 0.292 534 G HA3 0.403 4.362 3.960 -0.002 0.000 0.292 534 G C -1.125 173.538 174.900 -0.394 0.000 1.427 534 G CA -0.360 44.425 45.100 -0.525 0.000 0.792 534 G HN 0.127 nan 8.290 nan 0.000 0.498 535 N N -1.523 116.814 118.700 -0.605 0.000 2.813 535 N HA 0.563 5.302 4.740 -0.002 0.000 0.320 535 N C 1.344 176.355 175.510 -0.831 0.000 1.315 535 N CA 0.167 52.896 53.050 -0.535 0.000 0.871 535 N CB 1.108 39.336 38.487 -0.432 0.000 1.241 535 N HN 0.479 nan 8.380 nan 0.000 0.602 536 S N -1.331 113.842 115.700 -0.878 0.000 2.382 536 S HA -0.097 4.372 4.470 -0.002 0.000 0.228 536 S C 1.057 175.240 174.600 -0.695 0.000 1.027 536 S CA 0.937 58.527 58.200 -1.016 0.000 0.991 536 S CB -0.633 62.311 63.200 -0.427 0.000 0.823 536 S HN 0.559 nan 8.310 nan 0.000 0.469 537 W N 0.882 121.850 121.300 -0.553 0.000 2.421 537 W HA -0.039 4.620 4.660 -0.002 0.000 0.270 537 W C 2.181 178.545 176.519 -0.258 0.000 1.233 537 W CA 1.202 58.299 57.345 -0.414 0.000 1.226 537 W CB -0.227 28.996 29.460 -0.394 0.000 1.121 537 W HN 0.587 nan 8.180 nan 0.000 0.579 538 H N -3.983 115.044 119.070 -0.073 0.000 2.418 538 H HA -0.016 4.539 4.556 -0.002 0.000 0.300 538 H C 1.367 176.631 175.328 -0.106 0.000 1.041 538 H CA 1.126 57.126 56.048 -0.080 0.000 1.364 538 H CB -0.283 29.308 29.762 -0.285 0.000 1.439 538 H HN 0.057 nan 8.280 nan 0.000 0.540 539 Y N 0.712 120.891 120.300 -0.200 0.000 2.475 539 Y HA -0.101 4.448 4.550 -0.002 0.000 0.289 539 Y C 2.311 178.102 175.900 -0.182 0.000 1.121 539 Y CA 0.638 58.657 58.100 -0.136 0.000 1.257 539 Y CB 0.345 38.707 38.460 -0.163 0.000 1.026 539 Y HN 0.116 nan 8.280 nan 0.000 0.555 540 T N -0.651 113.702 114.554 -0.336 0.000 2.737 540 T HA -0.262 4.087 4.350 -0.002 0.000 0.269 540 T C 0.932 175.360 174.700 -0.454 0.000 1.040 540 T CA 1.954 63.750 62.100 -0.505 0.000 1.142 540 T CB -0.502 67.807 68.868 -0.932 0.000 0.861 540 T HN 0.513 nan 8.240 nan 0.000 0.456 541 W N 1.469 122.731 121.300 -0.064 0.000 3.077 541 W HA 0.256 4.915 4.660 -0.002 0.000 0.245 541 W C 1.215 177.665 176.519 -0.116 0.000 1.316 541 W CA -0.481 56.815 57.345 -0.082 0.000 1.537 541 W CB -0.439 28.914 29.460 -0.178 0.000 1.131 541 W HN -0.043 nan 8.180 nan 0.000 0.695 542 S N 1.252 116.916 115.700 -0.059 0.000 4.175 542 S HA 0.209 4.678 4.470 -0.002 0.000 0.193 542 S C 0.224 174.532 174.600 -0.487 0.000 1.373 542 S CA 0.089 58.026 58.200 -0.439 0.000 0.908 542 S CB -0.433 62.779 63.200 0.019 0.000 1.547 542 S HN -0.027 nan 8.310 nan 0.000 0.440 543 V N 2.879 122.403 119.914 -0.651 0.000 2.575 543 V HA 0.188 4.307 4.120 -0.002 0.000 0.281 543 V C 0.416 176.231 176.094 -0.465 0.000 1.087 543 V CA -0.472 61.524 62.300 -0.506 0.000 1.193 543 V CB -0.628 30.759 31.823 -0.727 0.000 1.426 543 V HN 0.653 nan 8.190 nan 0.000 0.623 544 F N 0.591 120.428 119.950 -0.189 0.000 2.225 544 F HA -0.232 4.294 4.527 -0.002 0.000 0.302 544 F C 2.427 178.116 175.800 -0.184 0.000 1.068 544 F CA 2.141 59.972 58.000 -0.281 0.000 1.327 544 F CB -0.374 38.271 39.000 -0.592 0.000 1.043 544 F HN 0.648 nan 8.300 nan 0.000 0.506 545 H N -2.876 116.094 119.070 -0.168 0.000 2.648 545 H HA 0.221 4.776 4.556 -0.002 0.000 0.265 545 H C -0.181 175.003 175.328 -0.240 0.000 0.961 545 H CA 0.582 56.377 56.048 -0.422 0.000 1.185 545 H CB -0.052 29.130 29.762 -0.967 0.000 1.449 545 H HN 0.171 nan 8.280 nan 0.000 0.523 546 D N 0.724 120.750 120.400 -0.623 0.000 2.849 546 D HA 0.236 4.874 4.640 -0.002 0.000 0.314 546 D C -2.050 173.989 176.300 -0.436 0.000 1.210 546 D CA -1.855 51.867 54.000 -0.465 0.000 0.756 546 D CB 1.100 41.644 40.800 -0.426 0.000 1.222 546 D HN 0.019 nan 8.370 nan 0.000 0.521 547 P HA -0.148 nan 4.420 nan 0.000 0.217 547 P C 1.406 178.488 177.300 -0.363 0.000 1.150 547 P CA 0.934 63.759 63.100 -0.458 0.000 0.832 547 P CB 0.468 31.637 31.700 -0.885 0.000 0.787 548 Q N 0.220 119.879 119.800 -0.235 0.000 2.124 548 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 548 Q C 2.178 178.073 176.000 -0.175 0.000 0.977 548 Q CA 2.267 57.957 55.803 -0.188 0.000 0.850 548 Q CB -1.572 27.101 28.738 -0.109 0.000 0.901 548 Q HN 0.170 nan 8.270 nan 0.000 0.429 549 G N 0.489 109.207 108.800 -0.137 0.000 2.442 549 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 549 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 549 G C 1.303 176.177 174.900 -0.044 0.000 1.141 549 G CA 0.997 46.078 45.100 -0.031 0.000 0.763 549 G HN 0.414 nan 8.290 nan 0.000 0.554 550 L N 0.516 121.660 121.223 -0.133 0.000 2.095 550 L HA 0.239 4.578 4.340 -0.002 0.000 0.204 550 L C 2.658 179.456 176.870 -0.120 0.000 1.080 550 L CA 1.030 55.805 54.840 -0.108 0.000 0.759 550 L CB -0.383 41.638 42.059 -0.065 0.000 0.914 550 L HN 0.237 nan 8.230 nan 0.000 0.439 551 I N -0.144 120.251 120.570 -0.292 0.000 2.163 551 I HA -0.328 3.841 4.170 -0.002 0.000 0.243 551 I C 1.922 177.966 176.117 -0.123 0.000 1.085 551 I CA 1.557 62.653 61.300 -0.341 0.000 1.347 551 I CB -0.467 37.218 38.000 -0.524 0.000 1.044 551 I HN 0.303 nan 8.210 nan 0.000 0.408 552 D N 0.556 120.874 120.400 -0.137 0.000 2.178 552 D HA -0.110 4.529 4.640 -0.002 0.000 0.202 552 D C 2.322 178.535 176.300 -0.145 0.000 0.974 552 D CA 1.062 54.998 54.000 -0.107 0.000 0.841 552 D CB -0.178 40.561 40.800 -0.102 0.000 0.953 552 D HN 0.327 nan 8.370 nan 0.000 0.478 553 L N -0.066 121.002 121.223 -0.258 0.000 2.131 553 L HA -0.051 4.288 4.340 -0.002 0.000 0.210 553 L C 2.271 178.900 176.870 -0.401 0.000 1.092 553 L CA 0.744 55.251 54.840 -0.554 0.000 0.759 553 L CB -0.156 41.246 42.059 -1.094 0.000 0.903 553 L HN -0.001 nan 8.230 nan 0.000 0.435 554 M N -1.510 118.037 119.600 -0.087 0.000 2.495 554 M HA 0.124 4.603 4.480 -0.002 0.000 0.237 554 M C 1.247 177.636 176.300 0.148 0.000 1.131 554 M CA 0.763 56.174 55.300 0.185 0.000 1.032 554 M CB 0.573 33.352 32.600 0.298 0.000 1.513 554 M HN 0.397 nan 8.290 nan 0.000 0.488 555 G N 0.309 109.153 108.800 0.073 0.000 2.184 555 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.206 555 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.206 555 G C 0.319 175.260 174.900 0.067 0.000 0.995 555 G CA -0.363 44.778 45.100 0.068 0.000 0.651 555 G HN 0.862 nan 8.290 nan 0.000 0.511 556 G N -0.552 108.292 108.800 0.075 0.000 2.357 556 G HA2 0.461 4.420 3.960 -0.002 0.000 0.643 556 G HA3 0.461 4.420 3.960 -0.002 0.000 0.643 556 G C 0.510 175.482 174.900 0.120 0.000 1.358 556 G CA 0.423 45.562 45.100 0.066 0.000 0.986 556 G HN 1.325 nan 8.290 nan 0.000 0.620 557 K N -0.338 120.116 120.400 0.090 0.000 2.360 557 K HA -0.083 4.236 4.320 -0.002 0.000 0.201 557 K C 1.612 178.347 176.600 0.225 0.000 1.046 557 K CA 2.164 58.534 56.287 0.139 0.000 0.940 557 K CB 0.122 32.677 32.500 0.092 0.000 0.748 557 K HN 0.327 nan 8.250 nan 0.000 0.465 558 E N 0.964 121.274 120.200 0.183 0.000 2.060 558 E HA 0.038 4.387 4.350 -0.002 0.000 0.189 558 E C 1.855 178.576 176.600 0.202 0.000 0.974 558 E CA 1.223 57.730 56.400 0.178 0.000 0.808 558 E CB -0.007 29.773 29.700 0.134 0.000 0.768 558 E HN 0.333 nan 8.360 nan 0.000 0.453 559 M N -0.798 118.923 119.600 0.202 0.000 2.349 559 M HA 0.038 4.517 4.480 -0.002 0.000 0.266 559 M C 1.684 178.142 176.300 0.264 0.000 1.076 559 M CA 0.657 56.078 55.300 0.203 0.000 1.126 559 M CB -0.114 32.590 32.600 0.172 0.000 1.392 559 M HN 0.107 nan 8.290 nan 0.000 0.440 560 F N 0.466 120.509 119.950 0.154 0.000 2.075 560 F HA -0.219 4.307 4.527 -0.002 0.000 0.297 560 F C 2.060 177.988 175.800 0.213 0.000 1.113 560 F CA 1.609 59.725 58.000 0.193 0.000 1.218 560 F CB -0.191 38.901 39.000 0.154 0.000 0.984 560 F HN -0.207 nan 8.300 nan 0.000 0.472 561 V N 0.024 120.114 119.914 0.294 0.000 2.332 561 V HA -0.359 3.760 4.120 -0.002 0.000 0.248 561 V C 2.314 178.518 176.094 0.184 0.000 1.055 561 V CA 2.415 64.851 62.300 0.228 0.000 1.038 561 V CB -1.208 30.799 31.823 0.307 0.000 0.651 561 V HN 0.472 nan 8.190 nan 0.000 0.450 562 T N -0.481 114.184 114.554 0.185 0.000 2.635 562 T HA -0.310 4.039 4.350 -0.002 0.000 0.267 562 T C 1.897 176.701 174.700 0.172 0.000 1.040 562 T CA 2.277 64.479 62.100 0.170 0.000 1.156 562 T CB -0.345 68.620 68.868 0.161 0.000 0.863 562 T HN 0.263 nan 8.240 nan 0.000 0.430 563 M N 0.485 120.198 119.600 0.188 0.000 2.108 563 M HA 0.034 4.513 4.480 -0.002 0.000 0.261 563 M C 2.141 178.624 176.300 0.306 0.000 1.066 563 M CA 1.593 57.076 55.300 0.306 0.000 1.107 563 M CB -0.525 32.247 32.600 0.286 0.000 1.356 563 M HN 0.231 nan 8.290 nan 0.000 0.406 564 M N -0.782 118.823 119.600 0.008 0.000 2.086 564 M HA -0.229 4.250 4.480 -0.002 0.000 0.261 564 M C 1.605 177.859 176.300 -0.076 0.000 1.067 564 M CA 1.567 56.665 55.300 -0.337 0.000 1.116 564 M CB -0.856 31.301 32.600 -0.738 0.000 1.348 564 M HN 0.159 nan 8.290 nan 0.000 0.407 565 D N 0.506 120.998 120.400 0.154 0.000 2.149 565 D HA -0.125 4.513 4.640 -0.002 0.000 0.198 565 D C 2.074 178.451 176.300 0.129 0.000 0.990 565 D CA 1.902 56.063 54.000 0.268 0.000 0.839 565 D CB -0.270 40.684 40.800 0.256 0.000 0.948 565 D HN 0.395 nan 8.370 nan 0.000 0.460 566 S N -0.246 115.471 115.700 0.028 0.000 2.481 566 S HA -0.057 4.412 4.470 -0.002 0.000 0.231 566 S C 2.124 176.506 174.600 -0.364 0.000 0.996 566 S CA 0.362 58.495 58.200 -0.112 0.000 0.942 566 S CB -0.275 62.876 63.200 -0.081 0.000 0.768 566 S HN 0.057 nan 8.310 nan 0.000 0.520 567 V N 0.930 120.596 119.914 -0.413 0.000 2.295 567 V HA -0.107 4.012 4.120 -0.002 0.000 0.246 567 V C 2.118 177.854 176.094 -0.598 0.000 1.049 567 V CA 1.878 63.815 62.300 -0.605 0.000 1.024 567 V CB -1.030 30.410 31.823 -0.637 0.000 0.648 567 V HN 0.539 nan 8.190 nan 0.000 0.447 568 F N 0.546 120.296 119.950 -0.333 0.000 2.367 568 F HA 0.134 4.660 4.527 -0.002 0.000 0.298 568 F C 2.280 177.994 175.800 -0.143 0.000 1.094 568 F CA 0.982 58.775 58.000 -0.346 0.000 1.409 568 F CB -0.725 37.828 39.000 -0.744 0.000 1.064 568 F HN 0.094 nan 8.300 nan 0.000 0.528 569 A N 0.158 123.002 122.820 0.040 0.000 2.081 569 A HA 0.203 4.522 4.320 -0.002 0.000 0.214 569 A C 1.036 178.608 177.584 -0.019 0.000 1.158 569 A CA 0.504 52.572 52.037 0.053 0.000 0.724 569 A CB -0.966 18.074 19.000 0.067 0.000 0.826 569 A HN 0.075 nan 8.150 nan 0.000 0.463 570 V N -2.493 117.352 119.914 -0.115 0.000 3.083 570 V HA 0.431 4.550 4.120 -0.002 0.000 0.306 570 V C -2.556 173.497 176.094 -0.068 0.000 1.077 570 V CA -2.403 59.819 62.300 -0.129 0.000 1.073 570 V CB 0.288 31.951 31.823 -0.266 0.000 1.081 570 V HN 0.207 nan 8.190 nan 0.000 0.474 571 P HA 0.276 nan 4.420 nan 0.000 0.275 571 P C -2.552 174.750 177.300 0.004 0.000 1.228 571 P CA -1.754 61.342 63.100 -0.007 0.000 0.786 571 P CB -0.013 31.684 31.700 -0.005 0.000 0.927 572 P HA 0.120 nan 4.420 nan 0.000 0.232 572 P C 0.136 177.554 177.300 0.196 0.000 1.738 572 P CA -0.145 63.031 63.100 0.126 0.000 0.948 572 P CB -0.515 31.265 31.700 0.133 0.000 1.943 573 I N 2.064 122.704 120.570 0.116 0.000 2.638 573 I HA 0.449 4.618 4.170 -0.002 0.000 0.286 573 I C -0.447 175.793 176.117 0.204 0.000 1.088 573 I CA -0.544 60.791 61.300 0.059 0.000 1.397 573 I CB 0.024 38.002 38.000 -0.036 0.000 1.414 573 I HN 0.042 nan 8.210 nan 0.000 0.566 574 F N 4.177 124.170 119.950 0.071 0.000 2.668 574 F HA 0.563 5.088 4.527 -0.002 0.000 0.309 574 F C -1.672 174.178 175.800 0.084 0.000 1.117 574 F CA -1.208 56.866 58.000 0.123 0.000 0.951 574 F CB 0.952 39.939 39.000 -0.022 0.000 1.323 574 F HN 0.430 nan 8.300 nan 0.000 0.451 575 D N 1.755 122.388 120.400 0.389 0.000 2.471 575 D HA 0.208 4.847 4.640 -0.002 0.000 0.245 575 D C -0.412 176.145 176.300 0.427 0.000 1.116 575 D CA -0.404 53.764 54.000 0.281 0.000 0.853 575 D CB 1.223 42.139 40.800 0.194 0.000 1.123 575 D HN 0.709 nan 8.370 nan 0.000 0.540 576 D N 1.568 122.222 120.400 0.422 0.000 2.340 576 D HA -0.088 4.551 4.640 -0.002 0.000 0.217 576 D C 1.129 177.622 176.300 0.322 0.000 1.081 576 D CA -0.028 54.197 54.000 0.375 0.000 0.842 576 D CB -0.056 40.909 40.800 0.276 0.000 0.934 576 D HN 0.252 nan 8.370 nan 0.000 0.511 577 S N -0.077 115.776 115.700 0.255 0.000 2.419 577 S HA -0.277 4.192 4.470 -0.002 0.000 0.235 577 S C 1.910 176.608 174.600 0.162 0.000 1.019 577 S CA 0.530 58.837 58.200 0.178 0.000 0.982 577 S CB -1.055 62.230 63.200 0.142 0.000 0.789 577 S HN 0.447 nan 8.310 nan 0.000 0.490 578 Y N 1.082 121.410 120.300 0.046 0.000 2.439 578 Y HA 0.065 4.614 4.550 -0.002 0.000 0.292 578 Y C 1.377 177.128 175.900 -0.247 0.000 1.130 578 Y CA 0.771 58.797 58.100 -0.124 0.000 1.254 578 Y CB -0.156 38.183 38.460 -0.202 0.000 1.000 578 Y HN 0.263 nan 8.280 nan 0.000 0.554 579 Y N -0.921 119.397 120.300 0.031 0.000 2.481 579 Y HA 0.301 4.850 4.550 -0.002 0.000 0.258 579 Y C 2.075 177.945 175.900 -0.050 0.000 1.103 579 Y CA 0.411 58.468 58.100 -0.071 0.000 1.287 579 Y CB 0.291 38.754 38.460 0.004 0.000 1.108 579 Y HN 0.106 nan 8.280 nan 0.000 0.529 580 G N 0.557 109.430 108.800 0.121 0.000 2.179 580 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.260 580 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.260 580 G C 0.029 174.988 174.900 0.098 0.000 0.977 580 G CA 0.506 45.655 45.100 0.082 0.000 0.641 580 G HN 0.481 nan 8.290 nan 0.000 0.533 581 Q N -2.406 117.465 119.800 0.118 0.000 2.829 581 Q HA 0.488 4.827 4.340 -0.002 0.000 0.296 581 Q C -0.932 175.073 176.000 0.007 0.000 0.893 581 Q CA -0.823 55.028 55.803 0.080 0.000 0.772 581 Q CB 0.951 29.743 28.738 0.090 0.000 1.489 581 Q HN 0.510 nan 8.270 nan 0.000 0.420 582 V N 2.990 122.878 119.914 -0.042 0.000 2.229 582 V HA 0.159 4.278 4.120 -0.002 0.000 0.245 582 V C 0.864 176.785 176.094 -0.288 0.000 1.243 582 V CA -0.261 61.905 62.300 -0.223 0.000 1.176 582 V CB -1.536 30.177 31.823 -0.183 0.000 1.323 582 V HN 0.628 nan 8.190 nan 0.000 0.499 583 I N 0.500 120.839 120.570 -0.385 0.000 2.932 583 I HA 0.013 4.182 4.170 -0.002 0.000 0.295 583 I C 1.809 177.614 176.117 -0.519 0.000 1.227 583 I CA 0.112 61.129 61.300 -0.471 0.000 1.429 583 I CB 0.191 37.785 38.000 -0.677 0.000 1.339 583 I HN 0.742 nan 8.210 nan 0.000 0.589 584 H N 2.450 121.268 119.070 -0.420 0.000 2.390 584 H HA -0.165 4.390 4.556 -0.002 0.000 0.298 584 H C 1.511 176.673 175.328 -0.276 0.000 1.106 584 H CA 1.845 57.713 56.048 -0.300 0.000 1.297 584 H CB -0.462 29.182 29.762 -0.197 0.000 1.375 584 H HN 0.767 nan 8.280 nan 0.000 0.509 585 E N 0.880 120.601 120.200 -0.799 0.000 2.085 585 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 585 E C 2.225 178.564 176.600 -0.434 0.000 0.994 585 E CA 1.622 57.745 56.400 -0.461 0.000 0.801 585 E CB -0.204 29.286 29.700 -0.349 0.000 0.743 585 E HN 0.595 nan 8.360 nan 0.000 0.453 586 I N 0.280 120.341 120.570 -0.848 0.000 2.179 586 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 586 I C 2.473 178.212 176.117 -0.630 0.000 1.088 586 I CA 1.048 61.653 61.300 -1.158 0.000 1.357 586 I CB -0.139 36.890 38.000 -1.618 0.000 1.051 586 I HN 0.011 nan 8.210 nan 0.000 0.409 587 R N 1.358 121.571 120.500 -0.479 0.000 2.105 587 R HA -0.192 4.147 4.340 -0.002 0.000 0.239 587 R C 2.004 178.217 176.300 -0.146 0.000 1.135 587 R CA 1.663 57.604 56.100 -0.265 0.000 0.967 587 R CB -0.328 29.864 30.300 -0.180 0.000 0.861 587 R HN 0.372 nan 8.270 nan 0.000 0.442 588 E N -0.481 119.645 120.200 -0.124 0.000 2.110 588 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 588 E C 1.912 178.486 176.600 -0.044 0.000 0.988 588 E CA 1.591 57.959 56.400 -0.053 0.000 0.804 588 E CB -0.191 29.494 29.700 -0.025 0.000 0.745 588 E HN 0.365 nan 8.360 nan 0.000 0.458 589 M N 0.811 120.378 119.600 -0.054 0.000 2.099 589 M HA -0.172 4.307 4.480 -0.002 0.000 0.262 589 M C 2.371 178.684 176.300 0.023 0.000 1.067 589 M CA 2.103 57.405 55.300 0.004 0.000 1.124 589 M CB -0.356 32.302 32.600 0.097 0.000 1.353 589 M HN 0.209 nan 8.290 nan 0.000 0.410 590 T N -1.312 113.238 114.554 -0.005 0.000 2.803 590 T HA -0.114 4.235 4.350 -0.002 0.000 0.269 590 T C 1.444 176.167 174.700 0.038 0.000 1.052 590 T CA 1.614 63.738 62.100 0.039 0.000 1.136 590 T CB -1.437 67.456 68.868 0.043 0.000 0.864 590 T HN 0.483 nan 8.240 nan 0.000 0.467 591 V N -1.802 118.123 119.914 0.017 0.000 3.541 591 V HA 0.348 4.467 4.120 -0.002 0.000 0.267 591 V C 2.260 178.373 176.094 0.032 0.000 1.213 591 V CA 0.545 62.859 62.300 0.023 0.000 1.149 591 V CB -0.995 30.835 31.823 0.012 0.000 0.822 591 V HN 0.380 nan 8.190 nan 0.000 0.462 592 M N 0.630 120.253 119.600 0.039 0.000 2.447 592 M HA 0.219 4.698 4.480 -0.002 0.000 0.264 592 M C 1.170 177.515 176.300 0.074 0.000 1.095 592 M CA 0.859 56.190 55.300 0.051 0.000 1.125 592 M CB -0.236 32.397 32.600 0.054 0.000 1.389 592 M HN 0.574 nan 8.290 nan 0.000 0.459 593 N N 0.963 119.710 118.700 0.079 0.000 2.758 593 N HA -0.185 4.554 4.740 -0.002 0.000 0.248 593 N C -0.628 174.963 175.510 0.134 0.000 1.076 593 N CA 0.776 53.882 53.050 0.093 0.000 0.696 593 N CB -0.973 37.561 38.487 0.079 0.000 0.979 593 N HN 0.445 nan 8.380 nan 0.000 0.550 594 M N -0.454 119.234 119.600 0.147 0.000 3.002 594 M HA 0.289 4.768 4.480 -0.002 0.000 0.398 594 M C 1.306 177.697 176.300 0.152 0.000 1.366 594 M CA 0.148 55.573 55.300 0.210 0.000 0.824 594 M CB 0.534 33.300 32.600 0.276 0.000 1.414 594 M HN 0.393 nan 8.290 nan 0.000 0.501 595 G N 1.825 110.681 108.800 0.093 0.000 2.614 595 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.303 595 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.303 595 G C 0.370 175.277 174.900 0.012 0.000 1.270 595 G CA 0.383 45.492 45.100 0.016 0.000 0.988 595 G HN 0.611 nan 8.290 nan 0.000 0.551 596 N N 0.198 118.853 118.700 -0.075 0.000 2.370 596 N HA 0.045 4.784 4.740 -0.002 0.000 0.198 596 N C 0.119 175.666 175.510 0.062 0.000 1.156 596 N CA 0.079 53.145 53.050 0.025 0.000 0.839 596 N CB 0.130 38.546 38.487 -0.119 0.000 0.989 596 N HN 0.437 nan 8.380 nan 0.000 0.468 597 Y N 2.086 122.261 120.300 -0.210 0.000 2.573 597 Y HA 0.236 4.784 4.550 -0.002 0.000 0.346 597 Y C 0.189 176.021 175.900 -0.112 0.000 1.198 597 Y CA -1.058 56.885 58.100 -0.262 0.000 1.627 597 Y CB -0.345 37.857 38.460 -0.430 0.000 1.457 597 Y HN -0.049 nan 8.280 nan 0.000 0.483 598 A N 4.814 127.329 122.820 -0.509 0.000 2.990 598 A HA 0.075 4.394 4.320 -0.002 0.000 0.282 598 A C 1.086 178.276 177.584 -0.656 0.000 1.688 598 A CA -0.152 51.597 52.037 -0.480 0.000 1.391 598 A CB -0.982 17.716 19.000 -0.503 0.000 1.112 598 A HN 1.004 nan 8.150 nan 0.000 0.588 599 H N 1.931 120.512 119.070 -0.815 0.000 2.491 599 H HA -0.013 4.541 4.556 -0.002 0.000 0.290 599 H C 1.930 176.999 175.328 -0.433 0.000 1.050 599 H CA 1.866 57.462 56.048 -0.754 0.000 1.309 599 H CB 0.231 29.667 29.762 -0.544 0.000 1.392 599 H HN 0.551 nan 8.280 nan 0.000 0.554 600 G N -0.677 107.947 108.800 -0.293 0.000 2.776 600 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.209 600 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.209 600 G C 0.163 174.953 174.900 -0.184 0.000 1.145 600 G CA 0.059 45.036 45.100 -0.205 0.000 0.791 600 G HN 0.306 nan 8.290 nan 0.000 0.530 601 N N -1.836 116.709 118.700 -0.259 0.000 2.509 601 N HA 0.372 5.111 4.740 -0.002 0.000 0.280 601 N C 0.847 176.206 175.510 -0.253 0.000 1.306 601 N CA -0.671 52.285 53.050 -0.156 0.000 0.782 601 N CB 1.674 40.126 38.487 -0.058 0.000 1.493 601 N HN -0.191 nan 8.380 nan 0.000 0.498 602 Q N 0.161 119.858 119.800 -0.173 0.000 2.096 602 Q HA 0.180 4.519 4.340 -0.002 0.000 0.197 602 Q C -1.222 174.599 176.000 -0.298 0.000 0.964 602 Q CA 1.504 57.120 55.803 -0.311 0.000 0.838 602 Q CB -0.833 27.585 28.738 -0.533 0.000 0.906 602 Q HN 0.567 nan 8.270 nan 0.000 0.444 603 P HA -0.173 nan 4.420 nan 0.000 0.216 603 P C 0.839 178.085 177.300 -0.090 0.000 1.153 603 P CA 1.177 64.109 63.100 -0.280 0.000 0.858 603 P CB 0.071 31.463 31.700 -0.512 0.000 0.789 604 I N -1.208 119.251 120.570 -0.186 0.000 3.684 604 I HA -0.040 4.129 4.170 -0.002 0.000 0.304 604 I C 1.857 177.911 176.117 -0.105 0.000 1.278 604 I CA 0.452 61.648 61.300 -0.172 0.000 1.272 604 I CB -0.269 37.559 38.000 -0.286 0.000 1.029 604 I HN -0.109 nan 8.210 nan 0.000 0.458 605 Q N -0.127 119.643 119.800 -0.050 0.000 2.364 605 Q HA -0.201 4.138 4.340 -0.002 0.000 0.207 605 Q C 1.556 177.769 176.000 0.355 0.000 0.970 605 Q CA 1.143 56.958 55.803 0.020 0.000 0.888 605 Q CB -0.072 28.593 28.738 -0.122 0.000 0.951 605 Q HN 0.724 nan 8.270 nan 0.000 0.469 606 H N -1.391 117.835 119.070 0.260 0.000 2.592 606 H HA 0.136 4.690 4.556 -0.002 0.000 0.265 606 H C 1.753 177.248 175.328 0.277 0.000 0.955 606 H CA 0.019 56.251 56.048 0.308 0.000 1.175 606 H CB -0.201 29.812 29.762 0.419 0.000 1.433 606 H HN 0.159 nan 8.280 nan 0.000 0.537 607 M N 1.450 120.804 119.600 -0.409 0.000 2.108 607 M HA -0.129 4.350 4.480 -0.002 0.000 0.261 607 M C 1.848 177.949 176.300 -0.330 0.000 1.066 607 M CA 1.483 56.444 55.300 -0.565 0.000 1.107 607 M CB -0.223 31.971 32.600 -0.676 0.000 1.356 607 M HN 0.233 nan 8.290 nan 0.000 0.406 608 I N -0.650 119.832 120.570 -0.148 0.000 2.335 608 I HA -0.322 3.847 4.170 -0.002 0.000 0.251 608 I C 1.787 177.880 176.117 -0.039 0.000 1.129 608 I CA 1.349 62.578 61.300 -0.120 0.000 1.402 608 I CB -0.683 37.272 38.000 -0.076 0.000 1.069 608 I HN 0.274 nan 8.210 nan 0.000 0.424 609 Y N -0.094 120.276 120.300 0.116 0.000 2.421 609 Y HA -0.151 4.397 4.550 -0.002 0.000 0.292 609 Y C 2.138 178.230 175.900 0.319 0.000 1.136 609 Y CA 0.419 58.655 58.100 0.227 0.000 1.255 609 Y CB -0.148 38.471 38.460 0.266 0.000 0.991 609 Y HN 0.091 nan 8.280 nan 0.000 0.552 610 L N -1.336 120.072 121.223 0.308 0.000 2.353 610 L HA -0.218 4.121 4.340 -0.002 0.000 0.220 610 L C 1.602 178.688 176.870 0.360 0.000 1.133 610 L CA 1.237 56.276 54.840 0.332 0.000 0.798 610 L CB -1.521 40.594 42.059 0.093 0.000 0.922 610 L HN 0.275 nan 8.230 nan 0.000 0.445 611 Y N 0.255 120.691 120.300 0.226 0.000 2.224 611 Y HA -0.226 4.323 4.550 -0.002 0.000 0.289 611 Y C 2.285 178.251 175.900 0.111 0.000 1.146 611 Y CA 1.207 59.384 58.100 0.128 0.000 1.182 611 Y CB -0.521 37.934 38.460 -0.007 0.000 0.983 611 Y HN 0.279 nan 8.280 nan 0.000 0.524 612 D N -1.475 119.108 120.400 0.305 0.000 2.178 612 D HA -0.196 4.443 4.640 -0.002 0.000 0.201 612 D C 1.657 178.002 176.300 0.075 0.000 0.980 612 D CA 1.373 55.462 54.000 0.149 0.000 0.842 612 D CB -0.580 40.294 40.800 0.124 0.000 0.948 612 D HN 0.391 nan 8.370 nan 0.000 0.472 613 Y N 0.252 120.633 120.300 0.134 0.000 2.516 613 Y HA 0.162 4.711 4.550 -0.002 0.000 0.291 613 Y C 2.052 177.948 175.900 -0.006 0.000 1.131 613 Y CA 0.678 58.808 58.100 0.051 0.000 1.281 613 Y CB 0.032 38.492 38.460 -0.001 0.000 1.013 613 Y HN -0.058 nan 8.280 nan 0.000 0.554 614 A N -0.676 122.265 122.820 0.202 0.000 2.465 614 A HA 0.520 4.839 4.320 -0.002 0.000 0.255 614 A C 1.654 179.300 177.584 0.103 0.000 1.274 614 A CA 0.416 52.538 52.037 0.142 0.000 0.920 614 A CB -0.774 18.403 19.000 0.295 0.000 1.033 614 A HN 0.458 nan 8.150 nan 0.000 0.516 615 G N -0.322 108.516 108.800 0.063 0.000 2.182 615 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.248 615 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.248 615 G C -0.085 174.724 174.900 -0.152 0.000 1.042 615 G CA 0.336 45.449 45.100 0.021 0.000 0.775 615 G HN 0.602 nan 8.290 nan 0.000 0.501 616 Q N -0.870 118.727 119.800 -0.339 0.000 2.805 616 Q HA 0.171 4.510 4.340 -0.002 0.000 0.360 616 Q C -1.782 173.697 176.000 -0.869 0.000 0.832 616 Q CA -1.334 53.788 55.803 -1.135 0.000 1.020 616 Q CB 1.883 30.074 28.738 -0.911 0.000 1.444 616 Q HN 0.379 nan 8.270 nan 0.000 0.391 617 P HA -0.166 nan 4.420 nan 0.000 0.222 617 P C 0.838 178.137 177.300 -0.001 0.000 1.147 617 P CA 0.915 63.975 63.100 -0.067 0.000 0.790 617 P CB -0.118 31.641 31.700 0.099 0.000 0.780 618 W N 1.273 122.640 121.300 0.112 0.000 2.392 618 W HA 0.056 4.715 4.660 -0.002 0.000 0.279 618 W C 1.765 178.374 176.519 0.150 0.000 1.225 618 W CA 0.768 58.223 57.345 0.184 0.000 1.233 618 W CB -1.418 28.093 29.460 0.085 0.000 1.122 618 W HN -0.154 nan 8.180 nan 0.000 0.561 619 K N 0.628 120.793 120.400 -0.391 0.000 2.116 619 K HA 0.030 4.349 4.320 -0.002 0.000 0.203 619 K C 2.503 178.922 176.600 -0.301 0.000 1.052 619 K CA 1.204 57.197 56.287 -0.490 0.000 0.952 619 K CB -0.445 31.340 32.500 -1.192 0.000 0.729 619 K HN 0.209 nan 8.250 nan 0.000 0.446 620 A N 1.719 124.451 122.820 -0.147 0.000 1.858 620 A HA -0.255 4.064 4.320 -0.002 0.000 0.216 620 A C 2.048 179.622 177.584 -0.017 0.000 1.190 620 A CA 1.497 53.576 52.037 0.069 0.000 0.617 620 A CB -0.636 18.415 19.000 0.084 0.000 0.827 620 A HN 0.305 nan 8.150 nan 0.000 0.443 621 Q N -2.068 117.751 119.800 0.033 0.000 2.197 621 Q HA -0.253 4.085 4.340 -0.002 0.000 0.207 621 Q C 1.948 177.887 176.000 -0.101 0.000 0.984 621 Q CA 2.091 57.911 55.803 0.028 0.000 0.869 621 Q CB -0.421 28.424 28.738 0.178 0.000 0.906 621 Q HN 0.864 nan 8.270 nan 0.000 0.426 622 Y N -0.772 119.392 120.300 -0.226 0.000 2.130 622 Y HA -0.215 4.334 4.550 -0.002 0.000 0.287 622 Y C 1.579 177.080 175.900 -0.666 0.000 1.124 622 Y CA 1.463 59.244 58.100 -0.530 0.000 1.118 622 Y CB -0.449 37.733 38.460 -0.463 0.000 0.994 622 Y HN 0.089 nan 8.280 nan 0.000 0.497 623 W N -0.382 120.676 121.300 -0.404 0.000 2.381 623 W HA -0.182 4.477 4.660 -0.002 0.000 0.301 623 W C 2.152 178.404 176.519 -0.446 0.000 1.205 623 W CA 0.296 57.314 57.345 -0.546 0.000 1.285 623 W CB -0.508 28.627 29.460 -0.543 0.000 1.133 623 W HN 0.097 nan 8.180 nan 0.000 0.521 624 L N 0.626 121.777 121.223 -0.119 0.000 2.013 624 L HA -0.238 4.101 4.340 -0.002 0.000 0.212 624 L C 2.490 179.265 176.870 -0.158 0.000 1.073 624 L CA 1.871 56.647 54.840 -0.106 0.000 0.753 624 L CB -1.699 40.233 42.059 -0.212 0.000 0.890 624 L HN 0.008 nan 8.230 nan 0.000 0.432 625 R N -0.473 119.811 120.500 -0.360 0.000 2.075 625 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 625 R C 2.190 178.237 176.300 -0.422 0.000 1.126 625 R CA 1.171 57.009 56.100 -0.437 0.000 0.963 625 R CB -0.404 29.482 30.300 -0.690 0.000 0.858 625 R HN 0.352 nan 8.270 nan 0.000 0.435 626 Q N 0.041 119.501 119.800 -0.567 0.000 2.062 626 Q HA -0.175 4.164 4.340 -0.002 0.000 0.209 626 Q C 2.153 178.072 176.000 -0.135 0.000 0.996 626 Q CA 2.169 57.731 55.803 -0.402 0.000 0.859 626 Q CB -0.706 27.778 28.738 -0.424 0.000 0.920 626 Q HN 0.306 nan 8.270 nan 0.000 0.415 627 V N 0.917 120.805 119.914 -0.043 0.000 2.295 627 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 627 V C 2.421 178.635 176.094 0.199 0.000 1.049 627 V CA 1.865 64.198 62.300 0.056 0.000 1.024 627 V CB -0.544 31.297 31.823 0.030 0.000 0.648 627 V HN 0.350 nan 8.190 nan 0.000 0.447 628 M N -0.477 119.241 119.600 0.197 0.000 2.213 628 M HA -0.169 4.310 4.480 -0.002 0.000 0.263 628 M C 1.756 178.186 176.300 0.217 0.000 1.062 628 M CA 1.631 57.085 55.300 0.257 0.000 1.105 628 M CB -0.421 32.159 32.600 -0.035 0.000 1.385 628 M HN 0.313 nan 8.290 nan 0.000 0.417 629 D N -0.478 119.949 120.400 0.045 0.000 2.213 629 D HA -0.008 4.631 4.640 -0.002 0.000 0.205 629 D C 1.950 178.268 176.300 0.030 0.000 0.961 629 D CA 0.970 54.969 54.000 -0.001 0.000 0.853 629 D CB 0.146 40.880 40.800 -0.109 0.000 0.967 629 D HN 0.287 nan 8.370 nan 0.000 0.496 630 R N -0.918 119.608 120.500 0.042 0.000 2.221 630 R HA 0.246 4.585 4.340 -0.002 0.000 0.195 630 R C 1.293 177.617 176.300 0.040 0.000 0.956 630 R CA 0.129 56.245 56.100 0.027 0.000 1.064 630 R CB 0.415 30.718 30.300 0.005 0.000 1.049 630 R HN 0.056 nan 8.270 nan 0.000 0.534 631 M N -0.197 119.450 119.600 0.078 0.000 2.371 631 M HA 0.213 4.692 4.480 -0.002 0.000 0.246 631 M C -0.752 175.442 176.300 -0.175 0.000 1.103 631 M CA 0.457 55.733 55.300 -0.040 0.000 1.010 631 M CB 0.330 32.863 32.600 -0.112 0.000 1.457 631 M HN -0.078 nan 8.290 nan 0.000 0.486 632 Y N 0.095 120.392 120.300 -0.006 0.000 2.354 632 Y HA 0.450 4.999 4.550 -0.002 0.000 0.330 632 Y C 0.400 176.217 175.900 -0.138 0.000 1.011 632 Y CA -1.261 56.766 58.100 -0.123 0.000 1.099 632 Y CB 1.519 39.853 38.460 -0.209 0.000 1.179 632 Y HN 0.008 nan 8.280 nan 0.000 0.442 633 T N -0.447 114.072 114.554 -0.058 0.000 2.916 633 T HA 0.442 4.791 4.350 -0.002 0.000 0.292 633 T C -2.564 172.068 174.700 -0.112 0.000 1.055 633 T CA -2.444 59.621 62.100 -0.058 0.000 1.009 633 T CB 2.628 71.469 68.868 -0.046 0.000 1.118 633 T HN 0.298 nan 8.240 nan 0.000 0.497 634 P HA 0.197 nan 4.420 nan 0.000 0.249 634 P C 0.917 178.181 177.300 -0.060 0.000 1.229 634 P CA 0.062 63.129 63.100 -0.055 0.000 0.788 634 P CB -0.217 31.493 31.700 0.016 0.000 1.072 635 G N 1.726 110.479 108.800 -0.078 0.000 2.588 635 G HA2 0.196 4.155 3.960 -0.002 0.000 0.278 635 G HA3 0.196 4.155 3.960 -0.002 0.000 0.278 635 G C -1.631 173.182 174.900 -0.145 0.000 1.307 635 G CA -1.095 43.941 45.100 -0.107 0.000 1.016 635 G HN -0.079 nan 8.290 nan 0.000 0.503 636 P HA 0.002 nan 4.420 nan 0.000 0.222 636 P C 0.406 177.623 177.300 -0.139 0.000 1.147 636 P CA 1.125 64.039 63.100 -0.311 0.000 0.790 636 P CB 0.176 31.321 31.700 -0.925 0.000 0.780 637 D N -1.363 118.965 120.400 -0.121 0.000 3.163 637 D HA 0.144 4.783 4.640 -0.002 0.000 0.284 637 D C 1.384 177.661 176.300 -0.039 0.000 1.368 637 D CA -0.569 53.410 54.000 -0.035 0.000 0.895 637 D CB -0.791 39.990 40.800 -0.032 0.000 1.061 637 D HN 0.017 nan 8.370 nan 0.000 0.496 638 G N -0.376 108.386 108.800 -0.064 0.000 2.464 638 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.217 638 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.217 638 G C 0.163 174.893 174.900 -0.284 0.000 1.138 638 G CA 0.345 45.325 45.100 -0.199 0.000 0.793 638 G HN 0.270 nan 8.290 nan 0.000 0.539 639 Y N -1.165 119.096 120.300 -0.065 0.000 2.458 639 Y HA 0.350 4.899 4.550 -0.002 0.000 0.322 639 Y C 1.584 177.390 175.900 -0.156 0.000 1.259 639 Y CA -0.986 57.020 58.100 -0.157 0.000 1.302 639 Y CB 1.087 39.489 38.460 -0.097 0.000 1.314 639 Y HN 0.065 nan 8.280 nan 0.000 0.509 640 C N -1.700 117.569 119.300 -0.052 0.000 2.855 640 C HA 0.815 5.274 4.460 -0.002 0.000 0.279 640 C C 0.670 175.656 174.990 -0.007 0.000 1.270 640 C CA 0.080 59.071 59.018 -0.046 0.000 1.702 640 C CB -1.395 26.287 27.740 -0.096 0.000 1.949 640 C HN 0.943 nan 8.230 nan 0.000 0.618 641 G N -0.438 108.377 108.800 0.026 0.000 2.428 641 G HA2 0.421 4.380 3.960 -0.002 0.000 0.304 641 G HA3 0.421 4.380 3.960 -0.002 0.000 0.304 641 G C -2.163 172.756 174.900 0.033 0.000 1.303 641 G CA -0.547 44.579 45.100 0.043 0.000 0.825 641 G HN 0.060 nan 8.290 nan 0.000 0.484 642 D N 0.489 120.936 120.400 0.078 0.000 2.488 642 D HA 0.120 4.759 4.640 -0.002 0.000 0.238 642 D C 1.291 177.523 176.300 -0.114 0.000 1.138 642 D CA -0.073 53.953 54.000 0.043 0.000 0.873 642 D CB 1.618 42.527 40.800 0.182 0.000 1.183 642 D HN 0.439 nan 8.370 nan 0.000 0.458 643 E N 1.433 121.466 120.200 -0.279 0.000 2.107 643 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 643 E C -0.413 176.090 176.600 -0.161 0.000 0.982 643 E CA 0.631 56.760 56.400 -0.451 0.000 0.809 643 E CB 0.127 29.412 29.700 -0.691 0.000 0.756 643 E HN 0.414 nan 8.360 nan 0.000 0.459 644 D N 0.529 120.886 120.400 -0.071 0.000 2.746 644 D HA -0.214 4.425 4.640 -0.002 0.000 0.241 644 D C -0.669 175.617 176.300 -0.022 0.000 1.140 644 D CA 1.027 55.040 54.000 0.022 0.000 0.707 644 D CB -1.989 38.879 40.800 0.113 0.000 1.034 644 D HN 0.442 nan 8.370 nan 0.000 0.423 645 N N -1.214 117.406 118.700 -0.134 0.000 2.725 645 N HA -0.228 4.511 4.740 -0.002 0.000 0.249 645 N C 1.131 176.697 175.510 0.093 0.000 1.103 645 N CA 1.612 54.560 53.050 -0.171 0.000 0.707 645 N CB -1.074 37.188 38.487 -0.376 0.000 1.043 645 N HN 0.765 nan 8.380 nan 0.000 0.553 646 G N -1.290 107.558 108.800 0.080 0.000 2.307 646 G HA2 -0.376 3.582 3.960 -0.002 0.000 0.210 646 G HA3 -0.376 3.582 3.960 -0.002 0.000 0.210 646 G C 0.688 175.670 174.900 0.137 0.000 1.005 646 G CA 0.718 45.885 45.100 0.111 0.000 0.634 646 G HN 0.435 nan 8.290 nan 0.000 0.496 647 Q N 1.293 121.167 119.800 0.124 0.000 2.002 647 Q HA -0.035 4.304 4.340 -0.002 0.000 0.204 647 Q C 2.453 178.601 176.000 0.247 0.000 0.988 647 Q CA 3.325 59.223 55.803 0.159 0.000 0.843 647 Q CB -1.046 27.746 28.738 0.090 0.000 0.908 647 Q HN 0.509 nan 8.270 nan 0.000 0.420 648 T N 0.094 114.760 114.554 0.188 0.000 2.904 648 T HA -0.064 4.285 4.350 -0.002 0.000 0.267 648 T C 1.840 176.878 174.700 0.563 0.000 1.059 648 T CA 1.229 63.502 62.100 0.289 0.000 1.137 648 T CB -0.273 68.650 68.868 0.091 0.000 0.879 648 T HN 0.466 nan 8.240 nan 0.000 0.467 649 S N 2.062 118.018 115.700 0.428 0.000 2.371 649 S HA 0.113 4.582 4.470 -0.002 0.000 0.224 649 S C 2.556 177.371 174.600 0.359 0.000 1.029 649 S CA 0.650 59.124 58.200 0.458 0.000 0.978 649 S CB -0.611 62.786 63.200 0.328 0.000 0.833 649 S HN 0.522 nan 8.310 nan 0.000 0.466 650 A N 1.222 124.227 122.820 0.308 0.000 1.933 650 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 650 A C 1.816 179.666 177.584 0.443 0.000 1.175 650 A CA 1.344 53.537 52.037 0.260 0.000 0.628 650 A CB -1.391 17.751 19.000 0.237 0.000 0.814 650 A HN 0.711 nan 8.150 nan 0.000 0.444 651 W N -0.697 120.867 121.300 0.440 0.000 2.305 651 W HA -0.316 4.343 4.660 -0.002 0.000 0.308 651 W C 2.016 178.799 176.519 0.440 0.000 1.226 651 W CA 2.319 60.017 57.345 0.589 0.000 1.253 651 W CB -0.373 29.415 29.460 0.546 0.000 1.146 651 W HN 0.492 nan 8.180 nan 0.000 0.507 652 Y N -0.337 120.252 120.300 0.480 0.000 2.286 652 Y HA -0.129 4.420 4.550 -0.002 0.000 0.293 652 Y C 2.230 178.136 175.900 0.010 0.000 1.124 652 Y CA 2.099 60.262 58.100 0.105 0.000 1.178 652 Y CB -0.753 37.518 38.460 -0.314 0.000 1.010 652 Y HN -0.176 nan 8.280 nan 0.000 0.536 653 V N -0.188 119.803 119.914 0.129 0.000 2.261 653 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 653 V C 2.117 178.179 176.094 -0.054 0.000 1.047 653 V CA 2.092 64.339 62.300 -0.088 0.000 1.015 653 V CB -0.908 30.715 31.823 -0.333 0.000 0.642 653 V HN 0.317 nan 8.190 nan 0.000 0.446 654 F N 1.082 120.981 119.950 -0.085 0.000 2.046 654 F HA -0.188 4.338 4.527 -0.001 0.000 0.297 654 F C 2.750 178.339 175.800 -0.352 0.000 1.123 654 F CA 2.060 59.920 58.000 -0.234 0.000 1.199 654 F CB -0.974 37.965 39.000 -0.101 0.000 0.972 654 F HN 0.055 nan 8.300 nan 0.000 0.474 655 S N -0.405 115.183 115.700 -0.185 0.000 2.447 655 S HA -0.085 4.384 4.470 -0.002 0.000 0.233 655 S C 2.190 176.591 174.600 -0.331 0.000 1.006 655 S CA 0.771 58.755 58.200 -0.359 0.000 0.957 655 S CB -0.557 62.116 63.200 -0.878 0.000 0.773 655 S HN 0.364 nan 8.310 nan 0.000 0.507 656 A N 1.055 123.675 122.820 -0.334 0.000 2.016 656 A HA 0.184 4.503 4.320 -0.002 0.000 0.217 656 A C 1.963 179.467 177.584 -0.133 0.000 1.162 656 A CA 0.692 52.557 52.037 -0.285 0.000 0.662 656 A CB -0.397 18.519 19.000 -0.140 0.000 0.812 656 A HN 0.454 nan 8.150 nan 0.000 0.450 657 L N -1.893 119.230 121.223 -0.166 0.000 2.240 657 L HA 0.151 4.490 4.340 -0.002 0.000 0.211 657 L C 1.799 178.529 176.870 -0.233 0.000 1.106 657 L CA 0.935 55.635 54.840 -0.233 0.000 0.793 657 L CB -0.047 41.753 42.059 -0.433 0.000 0.927 657 L HN 0.577 nan 8.230 nan 0.000 0.446 658 G N -0.484 108.162 108.800 -0.258 0.000 2.198 658 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.156 658 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.156 658 G C -0.046 174.984 174.900 0.216 0.000 1.012 658 G CA -0.130 44.975 45.100 0.008 0.000 0.692 658 G HN 0.252 nan 8.290 nan 0.000 0.492 659 F N -1.884 118.168 119.950 0.170 0.000 2.686 659 F HA 0.858 5.384 4.527 -0.002 0.000 0.311 659 F C -1.076 174.748 175.800 0.040 0.000 1.128 659 F CA -2.487 55.608 58.000 0.159 0.000 0.946 659 F CB 1.209 40.296 39.000 0.144 0.000 1.336 659 F HN 0.205 nan 8.300 nan 0.000 0.457 660 Y N 1.194 121.383 120.300 -0.185 0.000 2.519 660 Y HA 0.549 5.098 4.550 -0.002 0.000 0.336 660 Y C -2.897 172.737 175.900 -0.443 0.000 1.089 660 Y CA -2.358 55.344 58.100 -0.663 0.000 1.025 660 Y CB 3.182 40.901 38.460 -1.234 0.000 1.318 660 Y HN 0.439 nan 8.280 nan 0.000 0.452 661 P HA 0.094 nan 4.420 nan 0.000 0.238 661 P C 0.596 177.677 177.300 -0.365 0.000 1.794 661 P CA 0.272 63.038 63.100 -0.556 0.000 1.088 661 P CB 0.567 31.920 31.700 -0.578 0.000 1.923 662 V N 0.895 120.807 119.914 -0.004 0.000 2.317 662 V HA -0.231 3.888 4.120 -0.002 0.000 0.251 662 V C 1.426 177.581 176.094 0.101 0.000 1.065 662 V CA 1.837 64.276 62.300 0.233 0.000 1.049 662 V CB -0.423 31.619 31.823 0.365 0.000 0.651 662 V HN 0.521 nan 8.190 nan 0.000 0.450 663 C N 1.899 121.217 119.300 0.029 0.000 2.816 663 C HA 0.505 4.964 4.460 -0.002 0.000 0.255 663 C C -2.596 172.411 174.990 0.029 0.000 1.141 663 C CA -2.213 56.824 59.018 0.031 0.000 1.554 663 C CB -0.312 27.451 27.740 0.038 0.000 1.778 663 C HN 0.304 nan 8.230 nan 0.000 0.429 664 P HA 0.312 nan 4.420 nan 0.000 0.265 664 P C 0.885 178.320 177.300 0.226 0.000 1.193 664 P CA 1.812 64.957 63.100 0.075 0.000 0.765 664 P CB 0.555 32.325 31.700 0.117 0.000 0.823 665 G N 1.226 110.093 108.800 0.111 0.000 2.259 665 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 665 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 665 G C 0.415 175.418 174.900 0.172 0.000 1.001 665 G CA 0.254 45.450 45.100 0.160 0.000 0.627 665 G HN 0.824 nan 8.290 nan 0.000 0.501 666 T N -0.875 113.777 114.554 0.163 0.000 2.849 666 T HA 0.524 4.873 4.350 -0.002 0.000 0.276 666 T C 0.761 175.368 174.700 -0.155 0.000 0.971 666 T CA 0.620 62.711 62.100 -0.016 0.000 0.949 666 T CB 1.696 70.507 68.868 -0.095 0.000 1.093 666 T HN 0.380 nan 8.240 nan 0.000 0.545 667 D N -1.022 119.273 120.400 -0.174 0.000 2.395 667 D HA 0.107 4.746 4.640 -0.002 0.000 0.226 667 D C -0.061 176.087 176.300 -0.253 0.000 1.146 667 D CA -0.344 53.529 54.000 -0.212 0.000 0.830 667 D CB -0.104 40.634 40.800 -0.103 0.000 0.958 667 D HN 0.705 nan 8.370 nan 0.000 0.501 668 E N -0.034 119.979 120.200 -0.312 0.000 2.214 668 E HA 0.368 4.717 4.350 -0.002 0.000 0.274 668 E C -1.000 175.319 176.600 -0.468 0.000 0.977 668 E CA -0.812 55.447 56.400 -0.235 0.000 0.827 668 E CB 1.421 31.036 29.700 -0.142 0.000 1.130 668 E HN 0.155 nan 8.360 nan 0.000 0.394 669 Y N 0.199 120.545 120.300 0.077 0.000 2.326 669 Y HA 0.254 4.803 4.550 -0.002 0.000 0.331 669 Y C -0.194 175.795 175.900 0.148 0.000 0.962 669 Y CA -1.033 57.103 58.100 0.060 0.000 1.167 669 Y CB 1.390 39.888 38.460 0.063 0.000 1.148 669 Y HN 0.202 nan 8.280 nan 0.000 0.463 670 V N 4.927 124.989 119.914 0.247 0.000 2.530 670 V HA 0.106 4.225 4.120 -0.002 0.000 0.282 670 V C 0.341 176.663 176.094 0.380 0.000 1.048 670 V CA -0.568 61.902 62.300 0.284 0.000 0.997 670 V CB 0.917 32.913 31.823 0.289 0.000 0.987 670 V HN 0.731 nan 8.190 nan 0.000 0.477 671 M N 4.809 124.644 119.600 0.392 0.000 2.228 671 M HA 0.467 4.946 4.480 -0.002 0.000 0.351 671 M C 0.657 177.238 176.300 0.468 0.000 1.233 671 M CA 0.816 56.357 55.300 0.401 0.000 1.129 671 M CB 0.746 33.518 32.600 0.286 0.000 1.604 671 M HN 0.793 nan 8.290 nan 0.000 0.457 672 G N 1.266 110.328 108.800 0.437 0.000 3.387 672 G HA2 0.521 4.480 3.960 -0.002 0.000 0.194 672 G HA3 0.521 4.480 3.960 -0.002 0.000 0.194 672 G C -1.008 173.973 174.900 0.135 0.000 1.417 672 G CA -0.118 45.134 45.100 0.253 0.000 0.777 672 G HN 0.638 nan 8.290 nan 0.000 0.721 673 T N 1.846 116.432 114.554 0.053 0.000 3.032 673 T HA 0.595 4.944 4.350 -0.002 0.000 0.312 673 T C -3.021 171.657 174.700 -0.036 0.000 1.078 673 T CA -1.058 61.056 62.100 0.024 0.000 1.028 673 T CB 2.109 70.979 68.868 0.003 0.000 1.091 673 T HN 0.242 nan 8.240 nan 0.000 0.457 674 P HA 0.224 nan 4.420 nan 0.000 0.275 674 P C 0.439 177.651 177.300 -0.147 0.000 1.227 674 P CA -0.473 62.588 63.100 -0.065 0.000 0.781 674 P CB 1.142 32.837 31.700 -0.008 0.000 0.906 675 L N 2.124 123.187 121.223 -0.267 0.000 2.307 675 L HA 0.263 4.602 4.340 -0.002 0.000 0.211 675 L C 0.498 177.009 176.870 -0.598 0.000 1.099 675 L CA 1.126 55.663 54.840 -0.504 0.000 0.816 675 L CB -0.247 41.332 42.059 -0.800 0.000 0.952 675 L HN 0.180 nan 8.230 nan 0.000 0.455 676 F N -1.063 118.799 119.950 -0.147 0.000 2.509 676 F HA 0.352 4.878 4.527 -0.002 0.000 0.334 676 F C 1.500 177.253 175.800 -0.078 0.000 1.060 676 F CA -0.638 57.289 58.000 -0.122 0.000 0.997 676 F CB 0.869 39.774 39.000 -0.160 0.000 1.271 676 F HN -0.373 nan 8.300 nan 0.000 0.488 677 K N -0.014 120.486 120.400 0.167 0.000 2.186 677 K HA 0.040 4.359 4.320 -0.002 0.000 0.202 677 K C 0.151 176.791 176.600 0.067 0.000 1.052 677 K CA 0.912 57.249 56.287 0.083 0.000 0.965 677 K CB 0.326 32.870 32.500 0.073 0.000 0.746 677 K HN 0.346 nan 8.250 nan 0.000 0.457 678 K N 0.095 120.540 120.400 0.075 0.000 2.535 678 K HA 0.444 4.763 4.320 -0.002 0.000 0.251 678 K C -2.103 174.475 176.600 -0.037 0.000 0.942 678 K CA -0.470 55.828 56.287 0.019 0.000 0.798 678 K CB 2.112 34.622 32.500 0.017 0.000 1.267 678 K HN -0.010 nan 8.250 nan 0.000 0.434 679 A N 2.400 125.178 122.820 -0.069 0.000 2.374 679 A HA 0.612 4.931 4.320 -0.002 0.000 0.305 679 A C -1.131 176.360 177.584 -0.154 0.000 1.053 679 A CA -0.597 51.349 52.037 -0.151 0.000 0.726 679 A CB 1.704 20.613 19.000 -0.151 0.000 1.229 679 A HN 0.542 nan 8.150 nan 0.000 0.431 680 T N 3.334 117.755 114.554 -0.221 0.000 2.791 680 T HA 0.522 4.871 4.350 -0.002 0.000 0.288 680 T C -0.479 173.904 174.700 -0.528 0.000 0.999 680 T CA -0.175 61.733 62.100 -0.320 0.000 0.952 680 T CB 0.488 69.183 68.868 -0.289 0.000 0.938 680 T HN 0.463 nan 8.240 nan 0.000 0.444 681 L N 4.765 125.658 121.223 -0.549 0.000 2.262 681 L HA 0.401 4.740 4.340 -0.002 0.000 0.288 681 L C 0.059 176.353 176.870 -0.961 0.000 1.035 681 L CA -0.980 53.429 54.840 -0.718 0.000 0.820 681 L CB 0.418 42.078 42.059 -0.666 0.000 1.204 681 L HN 0.580 nan 8.230 nan 0.000 0.424 682 H N 4.187 122.944 119.070 -0.521 0.000 2.705 682 H HA 0.293 4.848 4.556 -0.002 0.000 0.291 682 H C -0.296 174.748 175.328 -0.475 0.000 1.085 682 H CA -0.457 55.330 56.048 -0.435 0.000 1.357 682 H CB 0.436 30.065 29.762 -0.223 0.000 1.419 682 H HN 0.268 nan 8.280 nan 0.000 0.462 683 F N 0.651 120.549 119.950 -0.087 0.000 2.378 683 F HA 0.100 4.626 4.527 -0.002 0.000 0.319 683 F C 1.947 177.622 175.800 -0.208 0.000 1.155 683 F CA -0.566 57.288 58.000 -0.243 0.000 1.157 683 F CB 0.777 39.469 39.000 -0.514 0.000 1.252 683 F HN 0.465 nan 8.300 nan 0.000 0.550 684 E N 0.310 120.497 120.200 -0.022 0.000 2.409 684 E HA -0.182 4.167 4.350 -0.002 0.000 0.198 684 E C 1.249 177.813 176.600 -0.061 0.000 1.024 684 E CA 0.871 57.252 56.400 -0.032 0.000 0.861 684 E CB -0.236 29.460 29.700 -0.007 0.000 0.788 684 E HN 0.546 nan 8.360 nan 0.000 0.521 685 N N -0.267 118.350 118.700 -0.139 0.000 2.461 685 N HA -0.023 4.716 4.740 -0.002 0.000 0.188 685 N C 1.183 176.660 175.510 -0.055 0.000 1.134 685 N CA 0.973 53.947 53.050 -0.127 0.000 0.878 685 N CB 0.435 38.776 38.487 -0.244 0.000 0.972 685 N HN 0.141 nan 8.380 nan 0.000 0.456 686 G N -0.969 107.817 108.800 -0.023 0.000 2.217 686 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.246 686 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.246 686 G C -0.123 174.794 174.900 0.028 0.000 0.990 686 G CA 0.067 45.166 45.100 -0.002 0.000 0.627 686 G HN 0.489 nan 8.290 nan 0.000 0.522 687 N N 0.493 119.231 118.700 0.063 0.000 2.408 687 N HA 0.655 5.393 4.740 -0.002 0.000 0.260 687 N C -0.311 175.289 175.510 0.150 0.000 1.242 687 N CA 0.325 53.449 53.050 0.124 0.000 0.959 687 N CB 1.321 39.903 38.487 0.158 0.000 1.201 687 N HN 0.191 nan 8.380 nan 0.000 0.511 688 S N 0.352 116.128 115.700 0.128 0.000 2.547 688 S HA 0.453 4.922 4.470 -0.002 0.000 0.281 688 S C -0.975 173.642 174.600 0.028 0.000 1.118 688 S CA -0.692 57.522 58.200 0.024 0.000 0.947 688 S CB 1.376 64.654 63.200 0.129 0.000 1.053 688 S HN 0.315 nan 8.310 nan 0.000 0.482 689 L N 4.087 125.247 121.223 -0.105 0.000 2.333 689 L HA 0.669 5.008 4.340 -0.002 0.000 0.280 689 L C -1.292 175.529 176.870 -0.082 0.000 1.004 689 L CA -0.639 54.206 54.840 0.009 0.000 0.820 689 L CB 1.425 43.572 42.059 0.148 0.000 1.247 689 L HN 0.423 nan 8.230 nan 0.000 0.416 690 V N 6.167 126.061 119.914 -0.034 0.000 2.427 690 V HA 0.412 4.531 4.120 -0.002 0.000 0.286 690 V C 0.155 176.221 176.094 -0.046 0.000 1.034 690 V CA -0.407 61.864 62.300 -0.049 0.000 0.893 690 V CB 1.841 33.653 31.823 -0.018 0.000 0.982 690 V HN 0.547 nan 8.190 nan 0.000 0.452 691 I N 3.902 124.444 120.570 -0.046 0.000 2.359 691 I HA 0.367 4.536 4.170 -0.002 0.000 0.284 691 I C -0.599 175.507 176.117 -0.018 0.000 1.018 691 I CA -0.253 61.026 61.300 -0.036 0.000 1.173 691 I CB 1.267 39.267 38.000 0.001 0.000 1.326 691 I HN 0.467 nan 8.210 nan 0.000 0.462 692 D N 6.261 126.650 120.400 -0.018 0.000 2.373 692 D HA 0.520 5.159 4.640 -0.002 0.000 0.227 692 D C -0.192 176.110 176.300 0.004 0.000 1.091 692 D CA 0.002 54.001 54.000 -0.002 0.000 0.840 692 D CB 1.943 42.744 40.800 0.001 0.000 1.060 692 D HN 0.594 nan 8.370 nan 0.000 0.502 693 A N 4.703 127.531 122.820 0.013 0.000 3.355 693 A HA 0.345 4.664 4.320 -0.002 0.000 0.290 693 A C -1.796 175.797 177.584 0.016 0.000 0.973 693 A CA -0.858 51.187 52.037 0.014 0.000 0.933 693 A CB 0.817 19.825 19.000 0.014 0.000 1.138 693 A HN 0.264 nan 8.150 nan 0.000 0.490 694 P HA -0.126 nan 4.420 nan 0.000 0.222 694 P C 0.650 177.956 177.300 0.010 0.000 1.147 694 P CA 1.178 64.288 63.100 0.016 0.000 0.790 694 P CB 0.182 31.891 31.700 0.015 0.000 0.780 695 N N -0.487 118.215 118.700 0.004 0.000 2.314 695 N HA 0.004 4.743 4.740 -0.002 0.000 0.200 695 N C 0.219 175.723 175.510 -0.010 0.000 1.135 695 N CA -0.222 52.826 53.050 -0.003 0.000 0.835 695 N CB -0.769 37.715 38.487 -0.006 0.000 0.989 695 N HN -0.090 nan 8.380 nan 0.000 0.478 696 N N 0.300 118.995 118.700 -0.008 0.000 2.518 696 N HA 0.125 4.864 4.740 -0.002 0.000 0.266 696 N C -0.619 174.874 175.510 -0.028 0.000 1.196 696 N CA 0.268 53.306 53.050 -0.021 0.000 0.947 696 N CB 0.733 39.206 38.487 -0.025 0.000 1.098 696 N HN 0.330 nan 8.380 nan 0.000 0.450 697 S N 0.298 115.977 115.700 -0.035 0.000 2.703 697 S HA 0.272 4.741 4.470 -0.002 0.000 0.273 697 S C 0.801 175.385 174.600 -0.028 0.000 1.178 697 S CA -0.470 57.708 58.200 -0.036 0.000 0.838 697 S CB 0.307 63.492 63.200 -0.025 0.000 1.178 697 S HN 0.350 nan 8.310 nan 0.000 0.494 698 T N 1.410 115.950 114.554 -0.023 0.000 2.759 698 T HA -0.037 4.312 4.350 -0.002 0.000 0.269 698 T C 1.200 175.947 174.700 0.077 0.000 1.042 698 T CA 2.328 64.427 62.100 -0.002 0.000 1.140 698 T CB -0.511 68.348 68.868 -0.015 0.000 0.864 698 T HN 0.686 nan 8.240 nan 0.000 0.455 699 E N 0.891 121.114 120.200 0.039 0.000 2.216 699 E HA 0.098 4.447 4.350 -0.002 0.000 0.192 699 E C 0.523 177.041 176.600 -0.136 0.000 0.973 699 E CA 0.234 56.644 56.400 0.017 0.000 0.851 699 E CB 0.063 29.753 29.700 -0.018 0.000 0.804 699 E HN 0.240 nan 8.360 nan 0.000 0.477 700 N N 1.440 120.081 118.700 -0.098 0.000 2.968 700 N HA 0.049 4.788 4.740 -0.002 0.000 0.271 700 N C -0.457 174.976 175.510 -0.128 0.000 1.174 700 N CA -0.020 52.942 53.050 -0.147 0.000 1.096 700 N CB -0.097 38.348 38.487 -0.070 0.000 1.403 700 N HN 0.203 nan 8.380 nan 0.000 0.522 701 F N -1.661 118.193 119.950 -0.160 0.000 2.678 701 F HA 0.409 4.935 4.527 -0.002 0.000 0.305 701 F C -0.182 175.438 175.800 -0.301 0.000 1.090 701 F CA -0.966 56.873 58.000 -0.268 0.000 1.272 701 F CB -0.417 38.363 39.000 -0.367 0.000 1.060 701 F HN -0.098 nan 8.300 nan 0.000 0.576 702 Y N 1.894 122.101 120.300 -0.156 0.000 2.301 702 Y HA 0.502 5.051 4.550 -0.002 0.000 0.325 702 Y C 0.356 176.256 175.900 0.000 0.000 1.203 702 Y CA -1.475 56.607 58.100 -0.029 0.000 1.255 702 Y CB 0.820 39.207 38.460 -0.122 0.000 1.232 702 Y HN -0.132 nan 8.280 nan 0.000 0.501 703 I N 2.270 122.978 120.570 0.231 0.000 2.304 703 I HA 0.098 4.266 4.170 -0.002 0.000 0.291 703 I C 0.384 176.575 176.117 0.124 0.000 1.018 703 I CA 0.007 61.395 61.300 0.146 0.000 1.260 703 I CB 1.255 39.340 38.000 0.142 0.000 1.390 703 I HN 0.721 nan 8.210 nan 0.000 0.475 704 D N 3.702 124.145 120.400 0.071 0.000 2.149 704 D HA -0.046 4.593 4.640 -0.002 0.000 0.206 704 D C 0.582 176.907 176.300 0.042 0.000 0.967 704 D CA 0.897 54.917 54.000 0.034 0.000 0.848 704 D CB 0.510 41.310 40.800 0.001 0.000 0.998 704 D HN 0.584 nan 8.370 nan 0.000 0.474 705 S N -1.407 114.322 115.700 0.048 0.000 2.607 705 S HA 0.619 5.088 4.470 -0.002 0.000 0.273 705 S C -0.838 173.802 174.600 0.066 0.000 1.148 705 S CA -1.052 57.182 58.200 0.056 0.000 0.833 705 S CB 1.861 65.085 63.200 0.041 0.000 1.130 705 S HN 0.050 nan 8.310 nan 0.000 0.470 706 M N 2.113 121.764 119.600 0.085 0.000 2.457 706 M HA 0.562 5.041 4.480 -0.002 0.000 0.300 706 M C -1.137 175.227 176.300 0.108 0.000 1.141 706 M CA -0.451 54.901 55.300 0.086 0.000 0.901 706 M CB 2.592 35.264 32.600 0.121 0.000 1.687 706 M HN 1.054 nan 8.290 nan 0.000 0.449 707 S N 1.647 117.392 115.700 0.076 0.000 2.548 707 S HA 0.722 5.191 4.470 -0.002 0.000 0.286 707 S C -1.428 173.242 174.600 0.117 0.000 1.098 707 S CA -0.683 57.588 58.200 0.117 0.000 0.930 707 S CB 2.113 65.369 63.200 0.094 0.000 1.070 707 S HN 0.534 nan 8.310 nan 0.000 0.480 708 F N 3.311 123.266 119.950 0.008 0.000 2.382 708 F HA 0.490 5.016 4.527 -0.002 0.000 0.361 708 F C 0.471 176.270 175.800 -0.001 0.000 1.109 708 F CA -1.412 56.565 58.000 -0.038 0.000 1.031 708 F CB 0.053 38.995 39.000 -0.097 0.000 1.234 708 F HN 0.866 nan 8.300 nan 0.000 0.445 709 N N 3.900 122.841 118.700 0.401 0.000 2.721 709 N HA -0.227 4.512 4.740 -0.002 0.000 0.249 709 N C 1.142 176.720 175.510 0.114 0.000 1.072 709 N CA 1.361 54.530 53.050 0.199 0.000 0.710 709 N CB -1.063 37.501 38.487 0.127 0.000 0.993 709 N HN 1.170 nan 8.380 nan 0.000 0.547 710 G N -1.881 106.987 108.800 0.113 0.000 2.284 710 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.230 710 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.230 710 G C 0.167 175.116 174.900 0.082 0.000 1.021 710 G CA 0.587 45.734 45.100 0.079 0.000 0.619 710 G HN 1.138 nan 8.290 nan 0.000 0.510 711 A N 0.723 123.605 122.820 0.103 0.000 2.320 711 A HA 0.543 4.862 4.320 -0.002 0.000 0.287 711 A C 0.187 177.854 177.584 0.138 0.000 1.181 711 A CA 0.300 52.396 52.037 0.098 0.000 0.831 711 A CB 0.458 19.504 19.000 0.076 0.000 1.102 711 A HN 0.356 nan 8.150 nan 0.000 0.513 712 D N 0.906 121.366 120.400 0.101 0.000 2.487 712 D HA 0.006 4.644 4.640 -0.002 0.000 0.243 712 D C -0.480 175.902 176.300 0.138 0.000 1.154 712 D CA 1.139 55.201 54.000 0.104 0.000 0.876 712 D CB 0.070 40.905 40.800 0.059 0.000 1.161 712 D HN 0.619 nan 8.370 nan 0.000 0.478 713 H N 1.378 120.480 119.070 0.053 0.000 2.786 713 H HA 0.255 4.810 4.556 -0.002 0.000 0.284 713 H C 0.739 176.079 175.328 0.020 0.000 1.104 713 H CA -0.370 55.705 56.048 0.044 0.000 1.339 713 H CB 0.656 30.470 29.762 0.085 0.000 1.427 713 H HN 0.250 nan 8.280 nan 0.000 0.497 714 T N 0.472 114.932 114.554 -0.156 0.000 3.107 714 T HA 0.162 4.511 4.350 -0.002 0.000 0.249 714 T C 0.697 175.287 174.700 -0.184 0.000 1.096 714 T CA -0.344 61.699 62.100 -0.094 0.000 1.012 714 T CB 0.048 68.888 68.868 -0.045 0.000 0.977 714 T HN 0.345 nan 8.240 nan 0.000 0.527 715 K N 2.183 122.279 120.400 -0.508 0.000 2.382 715 K HA 0.197 4.516 4.320 -0.002 0.000 0.275 715 K C 0.408 176.890 176.600 -0.197 0.000 1.009 715 K CA -0.352 55.633 56.287 -0.504 0.000 0.970 715 K CB 0.344 32.258 32.500 -0.978 0.000 0.934 715 K HN -0.001 nan 8.250 nan 0.000 0.479 716 N N 1.701 120.368 118.700 -0.055 0.000 2.449 716 N HA -0.004 4.734 4.740 -0.002 0.000 0.191 716 N C -0.801 174.840 175.510 0.219 0.000 1.161 716 N CA 0.391 53.503 53.050 0.104 0.000 0.863 716 N CB -0.073 38.470 38.487 0.094 0.000 0.980 716 N HN 0.448 nan 8.380 nan 0.000 0.458 717 Y N -2.131 118.262 120.300 0.156 0.000 2.638 717 Y HA 0.719 5.268 4.550 -0.002 0.000 0.339 717 Y C -1.049 175.012 175.900 0.267 0.000 1.084 717 Y CA -1.392 56.813 58.100 0.176 0.000 1.068 717 Y CB 0.954 39.475 38.460 0.102 0.000 1.294 717 Y HN -0.304 nan 8.280 nan 0.000 0.480 718 L N 2.027 123.465 121.223 0.359 0.000 2.354 718 L HA 0.685 5.023 4.340 -0.002 0.000 0.264 718 L C -0.624 176.475 176.870 0.381 0.000 1.008 718 L CA -1.190 53.806 54.840 0.259 0.000 0.819 718 L CB 2.496 44.529 42.059 -0.043 0.000 1.339 718 L HN 0.671 nan 8.230 nan 0.000 0.420 719 R N -0.399 120.298 120.500 0.328 0.000 2.460 719 R HA 0.241 4.580 4.340 -0.002 0.000 0.303 719 R C 0.417 176.839 176.300 0.204 0.000 0.968 719 R CA -0.754 55.502 56.100 0.260 0.000 0.889 719 R CB 1.739 32.172 30.300 0.223 0.000 1.123 719 R HN 0.553 nan 8.270 nan 0.000 0.455 720 H N 2.681 121.790 119.070 0.065 0.000 2.319 720 H HA -0.247 4.308 4.556 -0.002 0.000 0.297 720 H C 2.152 177.342 175.328 -0.231 0.000 1.097 720 H CA 2.994 59.015 56.048 -0.045 0.000 1.285 720 H CB 0.405 30.056 29.762 -0.184 0.000 1.368 720 H HN 0.849 nan 8.280 nan 0.000 0.495 721 E N 0.740 120.890 120.200 -0.085 0.000 2.110 721 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 721 E C 1.968 178.536 176.600 -0.053 0.000 0.988 721 E CA 1.419 57.763 56.400 -0.093 0.000 0.804 721 E CB -0.519 29.175 29.700 -0.010 0.000 0.745 721 E HN 0.687 nan 8.360 nan 0.000 0.458 722 D N 0.382 120.774 120.400 -0.015 0.000 2.084 722 D HA -0.078 4.561 4.640 -0.002 0.000 0.194 722 D C 2.208 178.561 176.300 0.088 0.000 0.990 722 D CA 1.143 55.134 54.000 -0.015 0.000 0.826 722 D CB -0.313 40.477 40.800 -0.018 0.000 0.971 722 D HN 0.431 nan 8.370 nan 0.000 0.453 723 L N 0.018 121.308 121.223 0.113 0.000 2.013 723 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 723 L C 2.494 179.378 176.870 0.022 0.000 1.073 723 L CA 0.891 55.812 54.840 0.135 0.000 0.753 723 L CB -0.526 41.534 42.059 0.002 0.000 0.890 723 L HN -0.036 nan 8.230 nan 0.000 0.432 724 F N 0.860 120.498 119.950 -0.521 0.000 2.307 724 F HA -0.201 4.325 4.527 -0.002 0.000 0.301 724 F C 2.341 178.004 175.800 -0.228 0.000 1.076 724 F CA 1.173 58.785 58.000 -0.648 0.000 1.383 724 F CB -0.637 38.020 39.000 -0.572 0.000 1.055 724 F HN 0.055 nan 8.300 nan 0.000 0.526 725 K N -0.476 119.964 120.400 0.066 0.000 2.366 725 K HA 0.231 4.550 4.320 -0.002 0.000 0.198 725 K C 1.344 178.016 176.600 0.120 0.000 1.044 725 K CA 0.535 56.861 56.287 0.064 0.000 0.973 725 K CB -0.315 32.196 32.500 0.019 0.000 0.767 725 K HN 0.327 nan 8.250 nan 0.000 0.475 726 G N -0.007 108.923 108.800 0.216 0.000 2.584 726 G HA2 0.010 3.969 3.960 -0.002 0.000 0.229 726 G HA3 0.010 3.969 3.960 -0.002 0.000 0.229 726 G C 0.373 175.413 174.900 0.233 0.000 1.320 726 G CA -0.440 44.819 45.100 0.265 0.000 0.891 726 G HN 0.675 nan 8.290 nan 0.000 0.573 727 G N -2.869 106.035 108.800 0.174 0.000 2.578 727 G HA2 0.424 4.383 3.960 -0.002 0.000 0.232 727 G HA3 0.424 4.383 3.960 -0.002 0.000 0.232 727 G C 0.020 175.003 174.900 0.138 0.000 1.176 727 G CA 0.809 46.004 45.100 0.157 0.000 0.968 727 G HN 2.377 nan 8.290 nan 0.000 0.583 728 T N 0.558 115.205 114.554 0.155 0.000 2.952 728 T HA 0.629 4.978 4.350 -0.002 0.000 0.305 728 T C -0.332 174.380 174.700 0.021 0.000 1.064 728 T CA -0.313 61.829 62.100 0.071 0.000 1.008 728 T CB 1.509 70.415 68.868 0.063 0.000 1.078 728 T HN 0.655 nan 8.240 nan 0.000 0.459 729 I N 2.811 123.313 120.570 -0.114 0.000 2.404 729 I HA 0.438 4.607 4.170 -0.002 0.000 0.293 729 I C 0.043 176.103 176.117 -0.095 0.000 0.992 729 I CA -0.929 60.235 61.300 -0.226 0.000 1.149 729 I CB 1.585 39.321 38.000 -0.440 0.000 1.315 729 I HN 0.215 nan 8.210 nan 0.000 0.446 730 K N 5.685 126.051 120.400 -0.056 0.000 2.235 730 K HA 0.600 4.918 4.320 -0.002 0.000 0.266 730 K C -1.224 175.369 176.600 -0.011 0.000 0.980 730 K CA -0.585 55.693 56.287 -0.015 0.000 0.849 730 K CB 2.446 34.954 32.500 0.013 0.000 1.098 730 K HN 0.313 nan 8.250 nan 0.000 0.445 731 V N 2.063 121.976 119.914 -0.001 0.000 2.443 731 V HA 0.129 4.248 4.120 -0.002 0.000 0.293 731 V C -0.629 175.477 176.094 0.020 0.000 1.021 731 V CA -1.052 61.257 62.300 0.015 0.000 0.848 731 V CB 1.624 33.458 31.823 0.018 0.000 0.998 731 V HN 0.635 nan 8.190 nan 0.000 0.424 732 D N 5.327 125.743 120.400 0.027 0.000 2.396 732 D HA 0.443 5.082 4.640 -0.002 0.000 0.225 732 D C -0.068 176.246 176.300 0.023 0.000 1.121 732 D CA -0.302 53.710 54.000 0.021 0.000 0.853 732 D CB 0.672 41.483 40.800 0.019 0.000 1.043 732 D HN 0.281 nan 8.370 nan 0.000 0.500 733 M N 2.087 121.695 119.600 0.014 0.000 2.277 733 M HA 0.351 4.830 4.480 -0.002 0.000 0.350 733 M C 0.050 176.347 176.300 -0.005 0.000 1.180 733 M CA -0.509 54.798 55.300 0.011 0.000 1.103 733 M CB 0.992 33.591 32.600 -0.001 0.000 1.577 733 M HN 0.363 nan 8.290 nan 0.000 0.459 734 S N 1.472 117.170 115.700 -0.004 0.000 2.556 734 S HA 0.437 4.906 4.470 -0.002 0.000 0.271 734 S C 0.294 174.867 174.600 -0.045 0.000 1.135 734 S CA -0.746 57.438 58.200 -0.026 0.000 0.858 734 S CB 1.104 64.288 63.200 -0.026 0.000 1.114 734 S HN 0.744 nan 8.310 nan 0.000 0.468 735 N N 1.178 119.828 118.700 -0.084 0.000 2.461 735 N HA 0.152 4.891 4.740 -0.002 0.000 0.188 735 N C 0.266 175.730 175.510 -0.077 0.000 1.134 735 N CA 0.344 53.320 53.050 -0.123 0.000 0.878 735 N CB -0.491 37.926 38.487 -0.116 0.000 0.972 735 N HN 0.773 nan 8.380 nan 0.000 0.456 736 R N 0.904 121.311 120.500 -0.155 0.000 2.750 736 R HA 0.608 4.947 4.340 -0.002 0.000 0.281 736 R C -3.062 172.816 176.300 -0.704 0.000 0.972 736 R CA -1.931 53.931 56.100 -0.396 0.000 0.912 736 R CB 0.132 30.270 30.300 -0.270 0.000 1.187 736 R HN 0.197 nan 8.270 nan 0.000 0.464 737 P HA 0.141 nan 4.420 nan 0.000 0.279 737 P C -1.116 175.855 177.300 -0.548 0.000 1.239 737 P CA -0.469 62.038 63.100 -0.989 0.000 0.789 737 P CB 0.987 32.048 31.700 -1.064 0.000 0.933 738 N N 3.015 121.524 118.700 -0.318 0.000 2.437 738 N HA 0.088 4.827 4.740 -0.002 0.000 0.243 738 N C 0.521 175.830 175.510 -0.335 0.000 1.041 738 N CA -0.277 52.624 53.050 -0.248 0.000 0.940 738 N CB -0.196 38.239 38.487 -0.088 0.000 1.133 738 N HN 0.106 nan 8.380 nan 0.000 0.506 739 L N 2.720 123.611 121.223 -0.553 0.000 2.610 739 L HA 0.172 4.511 4.340 -0.002 0.000 0.232 739 L C 1.116 177.822 176.870 -0.274 0.000 1.149 739 L CA 0.584 54.925 54.840 -0.832 0.000 0.872 739 L CB -0.579 41.012 42.059 -0.780 0.000 0.992 739 L HN 0.550 nan 8.230 nan 0.000 0.447 740 N N -0.724 117.904 118.700 -0.120 0.000 2.205 740 N HA 0.079 4.818 4.740 -0.002 0.000 0.201 740 N C 0.541 176.086 175.510 0.058 0.000 1.128 740 N CA 0.064 53.107 53.050 -0.011 0.000 0.867 740 N CB 0.870 39.334 38.487 -0.038 0.000 0.996 740 N HN 0.249 nan 8.380 nan 0.000 0.503 741 R N 0.043 120.606 120.500 0.105 0.000 2.460 741 R HA 0.416 4.754 4.340 -0.002 0.000 0.303 741 R C 0.271 176.682 176.300 0.184 0.000 0.968 741 R CA 0.074 56.248 56.100 0.123 0.000 0.889 741 R CB 0.762 31.128 30.300 0.109 0.000 1.123 741 R HN 0.119 nan 8.270 nan 0.000 0.455 742 G N 2.565 111.436 108.800 0.118 0.000 2.246 742 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.273 742 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.273 742 G C 0.387 175.356 174.900 0.116 0.000 1.055 742 G CA 0.762 45.923 45.100 0.102 0.000 0.851 742 G HN 0.751 nan 8.290 nan 0.000 0.500 743 T N -3.327 111.299 114.554 0.120 0.000 2.971 743 T HA 0.371 4.720 4.350 -0.002 0.000 0.252 743 T C 0.995 175.745 174.700 0.083 0.000 1.022 743 T CA 0.416 62.590 62.100 0.124 0.000 0.980 743 T CB 0.837 69.806 68.868 0.169 0.000 1.044 743 T HN 0.403 nan 8.240 nan 0.000 0.501 744 K N 2.102 122.539 120.400 0.062 0.000 2.295 744 K HA 0.222 4.541 4.320 -0.002 0.000 0.270 744 K C 1.371 177.998 176.600 0.044 0.000 1.011 744 K CA -0.348 55.967 56.287 0.046 0.000 0.953 744 K CB 0.664 33.183 32.500 0.032 0.000 0.956 744 K HN -0.092 nan 8.250 nan 0.000 0.477 745 E N 2.522 122.746 120.200 0.041 0.000 2.171 745 E HA -0.251 4.098 4.350 -0.002 0.000 0.197 745 E C 1.096 177.728 176.600 0.053 0.000 0.997 745 E CA 1.406 57.830 56.400 0.040 0.000 0.810 745 E CB 0.277 29.995 29.700 0.031 0.000 0.738 745 E HN 0.701 nan 8.360 nan 0.000 0.467 746 E N 0.012 120.242 120.200 0.051 0.000 2.482 746 E HA -0.133 4.216 4.350 -0.002 0.000 0.196 746 E C 0.642 177.289 176.600 0.078 0.000 1.047 746 E CA 0.563 57.004 56.400 0.069 0.000 0.869 746 E CB -0.047 29.681 29.700 0.047 0.000 0.836 746 E HN 0.169 nan 8.360 nan 0.000 0.520 747 D N 0.511 120.941 120.400 0.050 0.000 2.347 747 D HA 0.032 4.671 4.640 -0.002 0.000 0.213 747 D C 0.544 176.914 176.300 0.117 0.000 0.985 747 D CA 0.340 54.355 54.000 0.024 0.000 0.879 747 D CB 0.139 40.943 40.800 0.007 0.000 0.919 747 D HN 0.190 nan 8.370 nan 0.000 0.526 748 M N 1.372 121.051 119.600 0.131 0.000 2.242 748 M HA 0.254 4.732 4.480 -0.002 0.000 0.344 748 M C -2.140 174.223 176.300 0.104 0.000 1.140 748 M CA -2.099 53.243 55.300 0.069 0.000 1.160 748 M CB 0.202 32.817 32.600 0.025 0.000 1.491 748 M HN -0.268 nan 8.290 nan 0.000 0.459 749 P HA 0.173 nan 4.420 nan 0.000 0.279 749 P C -0.904 176.351 177.300 -0.075 0.000 1.276 749 P CA -0.540 62.382 63.100 -0.296 0.000 0.801 749 P CB 0.317 31.777 31.700 -0.400 0.000 1.127 750 Y N 0.465 120.686 120.300 -0.132 0.000 2.702 750 Y HA 0.187 4.736 4.550 -0.002 0.000 0.336 750 Y C -0.316 175.669 175.900 0.142 0.000 1.235 750 Y CA 1.347 59.457 58.100 0.016 0.000 1.492 750 Y CB 0.136 38.608 38.460 0.020 0.000 1.308 750 Y HN 0.199 nan 8.280 nan 0.000 0.589 751 S N 6.960 122.317 115.700 -0.572 0.000 2.547 751 S HA 0.166 4.635 4.470 -0.002 0.000 0.281 751 S C 0.040 174.164 174.600 -0.794 0.000 1.118 751 S CA -0.823 57.076 58.200 -0.501 0.000 0.947 751 S CB 1.112 64.189 63.200 -0.204 0.000 1.053 751 S HN 0.752 nan 8.310 nan 0.000 0.482 752 F N 3.202 122.801 119.950 -0.584 0.000 2.120 752 F HA -0.152 4.374 4.527 -0.002 0.000 0.300 752 F C 2.189 177.917 175.800 -0.120 0.000 1.095 752 F CA 1.793 59.696 58.000 -0.161 0.000 1.249 752 F CB -0.651 38.432 39.000 0.138 0.000 0.995 752 F HN 0.558 nan 8.300 nan 0.000 0.480 753 S N -0.399 115.191 115.700 -0.183 0.000 2.584 753 S HA -0.110 4.359 4.470 -0.002 0.000 0.240 753 S C 1.644 176.119 174.600 -0.208 0.000 0.975 753 S CA 0.670 58.732 58.200 -0.231 0.000 0.949 753 S CB -0.341 62.782 63.200 -0.128 0.000 0.761 753 S HN 0.421 nan 8.310 nan 0.000 0.536 754 K N 0.458 120.731 120.400 -0.212 0.000 2.358 754 K HA 0.202 4.521 4.320 -0.002 0.000 0.197 754 K C 0.552 177.100 176.600 -0.087 0.000 1.025 754 K CA 0.055 56.258 56.287 -0.140 0.000 1.104 754 K CB 0.500 32.925 32.500 -0.126 0.000 0.855 754 K HN 0.411 nan 8.250 nan 0.000 0.531 755 E N 0.000 120.145 120.200 -0.092 0.000 2.725 755 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 755 E CA 0.000 56.410 56.400 0.016 0.000 0.976 755 E CB 0.000 29.791 29.700 0.151 0.000 0.812 755 E HN 0.000 nan 8.360 nan 0.000 0.440