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 2ww0_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 0.000 176.102 176.600 -0.831 0.000 0.988 20 K CA 0.000 55.898 56.287 -0.649 0.000 0.838 20 K CB 0.000 31.987 32.500 -0.854 0.000 1.064 21 D N 0.609 120.542 120.400 -0.779 0.000 2.471 21 D HA 0.474 5.112 4.640 -0.002 0.000 0.245 21 D C 0.194 176.107 176.300 -0.646 0.000 1.116 21 D CA -0.446 53.206 54.000 -0.580 0.000 0.853 21 D CB 0.563 41.150 40.800 -0.355 0.000 1.123 21 D HN 0.536 nan 8.370 nan 0.000 0.540 22 W N 2.468 123.622 121.300 -0.244 0.000 2.770 22 W HA -0.042 4.618 4.660 -0.001 0.000 0.256 22 W C 1.854 178.208 176.519 -0.275 0.000 1.291 22 W CA 0.930 58.060 57.345 -0.358 0.000 1.396 22 W CB -0.423 28.703 29.460 -0.556 0.000 1.114 22 W HN 0.532 nan 8.180 nan 0.000 0.637 23 T N -0.689 113.859 114.554 -0.012 0.000 2.881 23 T HA -0.291 4.058 4.350 -0.002 0.000 0.270 23 T C 1.687 176.338 174.700 -0.081 0.000 1.068 23 T CA 1.606 63.708 62.100 0.003 0.000 1.131 23 T CB -0.495 68.437 68.868 0.107 0.000 0.871 23 T HN 0.391 nan 8.240 nan 0.000 0.479 24 Q N -0.041 119.616 119.800 -0.238 0.000 2.297 24 Q HA -0.152 4.186 4.340 -0.002 0.000 0.208 24 Q C 1.404 177.255 176.000 -0.249 0.000 0.981 24 Q CA 1.377 56.998 55.803 -0.305 0.000 0.876 24 Q CB -0.778 27.658 28.738 -0.503 0.000 0.921 24 Q HN 0.618 nan 8.270 nan 0.000 0.446 25 Y N 0.523 120.848 120.300 0.042 0.000 2.523 25 Y HA 0.215 4.764 4.550 -0.001 0.000 0.279 25 Y C 0.635 176.609 175.900 0.123 0.000 1.139 25 Y CA -0.674 57.514 58.100 0.145 0.000 1.296 25 Y CB 0.563 39.207 38.460 0.306 0.000 1.045 25 Y HN -0.113 nan 8.280 nan 0.000 0.538 26 V N 2.443 122.436 119.914 0.132 0.000 2.455 26 V HA 0.061 4.180 4.120 -0.002 0.000 0.273 26 V C -0.098 175.926 176.094 -0.117 0.000 1.045 26 V CA -0.523 61.759 62.300 -0.030 0.000 0.976 26 V CB 0.576 32.221 31.823 -0.297 0.000 0.993 26 V HN 0.242 nan 8.190 nan 0.000 0.475 27 N N 7.384 126.049 118.700 -0.059 0.000 2.558 27 N HA 0.400 5.139 4.740 -0.002 0.000 0.242 27 N C -1.967 173.504 175.510 -0.065 0.000 0.979 27 N CA -2.209 50.809 53.050 -0.053 0.000 0.931 27 N CB 2.054 40.551 38.487 0.017 0.000 1.122 27 N HN 0.192 nan 8.380 nan 0.000 0.508 28 P HA 0.015 nan 4.420 nan 0.000 0.230 28 P C 0.963 178.292 177.300 0.049 0.000 1.158 28 P CA 0.739 63.793 63.100 -0.078 0.000 0.769 28 P CB 0.342 31.933 31.700 -0.182 0.000 0.807 29 L N -2.115 119.148 121.223 0.068 0.000 2.492 29 L HA 0.102 4.441 4.340 -0.002 0.000 0.223 29 L C 1.430 178.384 176.870 0.139 0.000 1.132 29 L CA 0.033 54.961 54.840 0.148 0.000 0.850 29 L CB -0.500 41.684 42.059 0.209 0.000 0.966 29 L HN 0.125 nan 8.230 nan 0.000 0.454 30 M N 0.769 120.434 119.600 0.108 0.000 2.303 30 M HA 0.153 4.631 4.480 -0.002 0.000 0.350 30 M C 0.975 177.410 176.300 0.224 0.000 1.518 30 M CA 1.188 56.545 55.300 0.096 0.000 1.070 30 M CB 0.185 32.814 32.600 0.048 0.000 1.910 30 M HN 0.273 nan 8.290 nan 0.000 0.458 31 G N 2.278 111.206 108.800 0.213 0.000 2.179 31 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.220 31 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.220 31 G C 0.524 175.567 174.900 0.238 0.000 0.990 31 G CA 0.479 45.761 45.100 0.303 0.000 0.646 31 G HN 0.876 nan 8.290 nan 0.000 0.517 32 S N -0.941 114.909 115.700 0.249 0.000 2.528 32 S HA 0.231 4.700 4.470 -0.002 0.000 0.219 32 S C 1.119 175.922 174.600 0.340 0.000 0.985 32 S CA 0.977 59.391 58.200 0.357 0.000 0.914 32 S CB 0.259 63.781 63.200 0.537 0.000 0.776 32 S HN 0.492 nan 8.310 nan 0.000 0.526 33 Q N 2.066 121.999 119.800 0.223 0.000 3.122 33 Q HA 0.368 4.707 4.340 -0.002 0.000 0.360 33 Q C -0.981 175.112 176.000 0.156 0.000 1.300 33 Q CA -0.312 55.600 55.803 0.182 0.000 0.982 33 Q CB 0.024 28.789 28.738 0.044 0.000 1.534 33 Q HN 0.420 nan 8.270 nan 0.000 0.474 34 S N -0.183 115.641 115.700 0.206 0.000 2.568 34 S HA 0.647 5.116 4.470 -0.002 0.000 0.302 34 S C -0.174 174.521 174.600 0.159 0.000 1.082 34 S CA -0.724 57.592 58.200 0.194 0.000 1.009 34 S CB 1.889 65.241 63.200 0.253 0.000 1.069 34 S HN 0.513 nan 8.310 nan 0.000 0.500 35 T N -1.525 113.077 114.554 0.081 0.000 2.907 35 T HA 0.542 4.891 4.350 -0.002 0.000 0.290 35 T C 0.581 175.253 174.700 -0.047 0.000 1.066 35 T CA -0.786 61.274 62.100 -0.067 0.000 1.012 35 T CB 0.518 69.358 68.868 -0.048 0.000 1.184 35 T HN 0.340 nan 8.240 nan 0.000 0.522 36 F N 1.401 121.124 119.950 -0.378 0.000 2.154 36 F HA -0.046 4.480 4.527 -0.002 0.000 0.301 36 F C 2.042 177.863 175.800 0.036 0.000 1.087 36 F CA 1.845 59.718 58.000 -0.211 0.000 1.274 36 F CB -0.159 38.643 39.000 -0.331 0.000 1.009 36 F HN 0.720 nan 8.300 nan 0.000 0.485 37 E N -0.199 120.081 120.200 0.134 0.000 2.230 37 E HA 0.107 4.456 4.350 -0.002 0.000 0.192 37 E C -0.337 176.298 176.600 0.058 0.000 0.987 37 E CA 0.514 56.970 56.400 0.094 0.000 0.841 37 E CB 0.220 29.988 29.700 0.112 0.000 0.783 37 E HN 0.259 nan 8.360 nan 0.000 0.481 38 L N 0.117 121.373 121.223 0.054 0.000 2.482 38 L HA 0.365 4.704 4.340 -0.002 0.000 0.269 38 L C -1.033 175.886 176.870 0.081 0.000 0.967 38 L CA -0.482 54.400 54.840 0.069 0.000 0.851 38 L CB 2.111 44.197 42.059 0.045 0.000 1.242 38 L HN -0.168 nan 8.230 nan 0.000 0.404 39 S N 1.486 117.257 115.700 0.119 0.000 2.513 39 S HA 0.464 4.933 4.470 -0.002 0.000 0.276 39 S C 0.767 175.443 174.600 0.128 0.000 1.254 39 S CA 0.205 58.481 58.200 0.126 0.000 1.053 39 S CB 0.731 64.020 63.200 0.148 0.000 0.958 39 S HN 0.751 nan 8.310 nan 0.000 0.491 40 T N 1.288 115.923 114.554 0.136 0.000 3.215 40 T HA 0.557 4.906 4.350 -0.002 0.000 0.271 40 T C 1.060 175.898 174.700 0.230 0.000 1.012 40 T CA 0.209 62.394 62.100 0.142 0.000 0.899 40 T CB 0.159 69.088 68.868 0.102 0.000 1.089 40 T HN 1.075 nan 8.240 nan 0.000 0.552 41 G N 1.484 110.392 108.800 0.180 0.000 3.675 41 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.206 41 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.206 41 G C 0.134 175.050 174.900 0.027 0.000 1.086 41 G CA -0.207 44.950 45.100 0.095 0.000 0.894 41 G HN 0.351 nan 8.290 nan 0.000 0.412 42 N N 1.469 120.227 118.700 0.097 0.000 2.738 42 N HA -0.140 4.599 4.740 -0.002 0.000 0.249 42 N C 0.321 175.820 175.510 -0.019 0.000 1.047 42 N CA 1.923 54.993 53.050 0.033 0.000 0.707 42 N CB -1.565 36.903 38.487 -0.031 0.000 0.937 42 N HN 1.371 nan 8.380 nan 0.000 0.545 43 T N -2.611 111.975 114.554 0.053 0.000 2.949 43 T HA 0.782 5.130 4.350 -0.002 0.000 0.287 43 T C -0.050 174.729 174.700 0.132 0.000 1.034 43 T CA -0.760 61.344 62.100 0.006 0.000 1.018 43 T CB 2.136 71.002 68.868 -0.004 0.000 1.135 43 T HN 0.233 nan 8.240 nan 0.000 0.532 44 Y N -2.199 118.157 120.300 0.093 0.000 2.633 44 Y HA 0.771 5.319 4.550 -0.002 0.000 0.339 44 Y C -3.109 172.784 175.900 -0.010 0.000 1.045 44 Y CA -3.651 54.491 58.100 0.070 0.000 1.098 44 Y CB 0.178 38.674 38.460 0.060 0.000 1.296 44 Y HN 0.359 nan 8.280 nan 0.000 0.494 45 P HA 0.238 nan 4.420 nan 0.000 0.271 45 P C -0.754 176.563 177.300 0.029 0.000 1.380 45 P CA 0.064 63.111 63.100 -0.088 0.000 0.992 45 P CB 0.160 31.674 31.700 -0.310 0.000 1.230 46 A N 5.869 128.677 122.820 -0.020 0.000 2.544 46 A HA 0.232 4.551 4.320 -0.002 0.000 0.301 46 A C 0.352 177.899 177.584 -0.062 0.000 1.368 46 A CA -0.273 51.730 52.037 -0.057 0.000 1.045 46 A CB -0.714 18.045 19.000 -0.403 0.000 1.129 46 A HN 0.354 nan 8.150 nan 0.000 0.540 47 I N 2.329 122.894 120.570 -0.009 0.000 2.308 47 I HA 0.501 4.670 4.170 -0.002 0.000 0.293 47 I C 0.622 176.793 176.117 0.090 0.000 1.078 47 I CA 0.257 61.562 61.300 0.010 0.000 1.292 47 I CB -0.600 37.398 38.000 -0.004 0.000 1.423 47 I HN 0.661 nan 8.210 nan 0.000 0.493 48 A N 7.313 130.209 122.820 0.127 0.000 2.586 48 A HA 0.747 5.066 4.320 -0.002 0.000 0.290 48 A C -0.347 177.473 177.584 0.394 0.000 1.086 48 A CA -0.873 51.276 52.037 0.188 0.000 0.665 48 A CB 1.700 20.595 19.000 -0.175 0.000 1.279 48 A HN 0.444 nan 8.150 nan 0.000 0.423 49 R N -0.120 120.535 120.500 0.259 0.000 2.577 49 R HA 0.446 4.785 4.340 -0.002 0.000 0.269 49 R C -2.628 173.574 176.300 -0.164 0.000 1.084 49 R CA -2.042 54.089 56.100 0.052 0.000 1.163 49 R CB -0.476 29.842 30.300 0.029 0.000 1.100 49 R HN 0.399 nan 8.270 nan 0.000 0.547 50 P HA -0.099 nan 4.420 nan 0.000 0.261 50 P C -0.314 176.841 177.300 -0.241 0.000 1.183 50 P CA 0.435 62.944 63.100 -0.985 0.000 0.761 50 P CB 0.179 31.122 31.700 -1.263 0.000 0.785 51 W N 0.520 121.828 121.300 0.014 0.000 4.551 51 W HA -0.153 4.506 4.660 -0.002 0.000 0.343 51 W C 0.689 177.329 176.519 0.201 0.000 1.269 51 W CA 0.850 58.286 57.345 0.151 0.000 0.799 51 W CB -2.418 27.154 29.460 0.187 0.000 2.352 51 W HN 0.467 nan 8.180 nan 0.000 1.462 52 G N 0.844 109.903 108.800 0.432 0.000 2.414 52 G HA2 0.205 4.164 3.960 -0.002 0.000 0.236 52 G HA3 0.205 4.164 3.960 -0.002 0.000 0.236 52 G C 0.826 175.900 174.900 0.290 0.000 1.293 52 G CA 0.260 45.589 45.100 0.382 0.000 0.869 52 G HN 0.279 nan 8.290 nan 0.000 0.556 53 M N 1.501 121.205 119.600 0.173 0.000 2.175 53 M HA -0.000 4.478 4.480 -0.002 0.000 0.264 53 M C 0.074 176.497 176.300 0.206 0.000 1.063 53 M CA 1.064 56.463 55.300 0.165 0.000 1.119 53 M CB 0.036 32.711 32.600 0.125 0.000 1.377 53 M HN 0.400 nan 8.290 nan 0.000 0.415 54 N N 0.221 119.016 118.700 0.159 0.000 2.354 54 N HA 0.295 5.034 4.740 -0.002 0.000 0.287 54 N C -1.632 173.951 175.510 0.122 0.000 1.016 54 N CA -0.316 52.713 53.050 -0.036 0.000 0.871 54 N CB 1.263 39.780 38.487 0.051 0.000 1.299 54 N HN -0.009 nan 8.380 nan 0.000 0.482 55 F N 0.624 120.382 119.950 -0.320 0.000 2.399 55 F HA 0.500 5.026 4.527 -0.002 0.000 0.328 55 F C 0.042 175.613 175.800 -0.382 0.000 1.084 55 F CA -1.245 56.661 58.000 -0.157 0.000 1.053 55 F CB 0.676 39.652 39.000 -0.040 0.000 1.209 55 F HN 0.292 nan 8.300 nan 0.000 0.502 56 W N 0.374 121.736 121.300 0.102 0.000 2.702 56 W HA 0.580 5.241 4.660 0.000 0.000 0.331 56 W C -0.240 176.250 176.519 -0.048 0.000 1.049 56 W CA -0.586 56.749 57.345 -0.016 0.000 1.230 56 W CB 2.153 31.589 29.460 -0.039 0.000 1.408 56 W HN 0.411 nan 8.180 nan 0.000 0.492 57 T N 3.823 118.446 114.554 0.115 0.000 2.923 57 T HA 0.485 4.833 4.350 -0.002 0.000 0.311 57 T C -2.836 171.807 174.700 -0.095 0.000 1.183 57 T CA -2.198 59.864 62.100 -0.064 0.000 1.020 57 T CB 1.456 70.274 68.868 -0.083 0.000 1.165 57 T HN 0.084 nan 8.240 nan 0.000 0.482 58 P HA 0.148 nan 4.420 nan 0.000 0.268 58 P C -1.161 176.072 177.300 -0.111 0.000 1.205 58 P CA -0.116 62.809 63.100 -0.291 0.000 0.771 58 P CB 0.474 31.978 31.700 -0.326 0.000 0.858 59 Q N 1.560 121.235 119.800 -0.209 0.000 2.368 59 Q HA 0.276 4.615 4.340 -0.002 0.000 0.263 59 Q C 0.676 176.599 176.000 -0.128 0.000 1.009 59 Q CA -0.378 55.363 55.803 -0.102 0.000 0.818 59 Q CB 0.962 29.641 28.738 -0.098 0.000 1.239 59 Q HN 0.522 nan 8.270 nan 0.000 0.464 60 T N -0.188 114.322 114.554 -0.074 0.000 3.039 60 T HA 0.239 4.588 4.350 -0.002 0.000 0.250 60 T C 0.939 175.582 174.700 -0.095 0.000 1.052 60 T CA 0.414 62.437 62.100 -0.128 0.000 1.125 60 T CB 0.101 68.850 68.868 -0.198 0.000 0.908 60 T HN 0.522 nan 8.240 nan 0.000 0.473 61 G N 1.573 110.346 108.800 -0.044 0.000 2.594 61 G HA2 0.417 4.375 3.960 -0.002 0.000 0.243 61 G HA3 0.417 4.375 3.960 -0.002 0.000 0.243 61 G C -0.536 174.336 174.900 -0.046 0.000 1.229 61 G CA -0.755 44.331 45.100 -0.022 0.000 0.843 61 G HN 0.475 nan 8.290 nan 0.000 0.578 62 K N 0.516 120.885 120.400 -0.050 0.000 2.258 62 K HA 0.114 4.433 4.320 -0.002 0.000 0.264 62 K C 0.846 177.400 176.600 -0.077 0.000 1.007 62 K CA -0.360 55.882 56.287 -0.076 0.000 0.941 62 K CB 0.922 33.379 32.500 -0.072 0.000 0.966 62 K HN 0.559 nan 8.250 nan 0.000 0.480 63 M N 1.569 121.075 119.600 -0.157 0.000 2.286 63 M HA -0.116 4.363 4.480 -0.002 0.000 0.365 63 M C 0.719 176.969 176.300 -0.084 0.000 1.443 63 M CA 2.021 57.185 55.300 -0.227 0.000 0.951 63 M CB -0.301 31.971 32.600 -0.547 0.000 1.961 63 M HN 0.988 nan 8.290 nan 0.000 0.468 64 G N 3.139 111.956 108.800 0.028 0.000 2.234 64 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.235 64 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.235 64 G C -0.190 174.740 174.900 0.050 0.000 0.997 64 G CA 0.188 45.319 45.100 0.053 0.000 0.623 64 G HN 0.806 nan 8.290 nan 0.000 0.514 65 D N 1.294 121.722 120.400 0.047 0.000 2.343 65 D HA 0.472 5.111 4.640 -0.002 0.000 0.255 65 D C 1.733 178.083 176.300 0.084 0.000 1.187 65 D CA 0.659 54.713 54.000 0.090 0.000 0.875 65 D CB 0.734 41.587 40.800 0.089 0.000 1.136 65 D HN 0.238 nan 8.370 nan 0.000 0.469 66 G N 3.871 112.715 108.800 0.074 0.000 2.475 66 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 66 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 66 G C 0.681 175.405 174.900 -0.294 0.000 1.125 66 G CA 0.010 44.993 45.100 -0.195 0.000 0.755 66 G HN 0.590 nan 8.290 nan 0.000 0.565 67 W N 2.145 123.387 121.300 -0.098 0.000 2.072 67 W HA 0.244 4.902 4.660 -0.002 0.000 0.413 67 W C 1.374 177.877 176.519 -0.026 0.000 0.865 67 W CA -0.404 56.907 57.345 -0.056 0.000 1.579 67 W CB -0.009 29.412 29.460 -0.066 0.000 1.720 67 W HN 0.534 nan 8.180 nan 0.000 0.301 68 Q N 1.355 121.199 119.800 0.073 0.000 2.331 68 Q HA -0.109 4.230 4.340 -0.002 0.000 0.203 68 Q C -0.023 176.046 176.000 0.116 0.000 0.944 68 Q CA 0.991 56.815 55.803 0.035 0.000 0.892 68 Q CB 0.255 28.932 28.738 -0.101 0.000 0.983 68 Q HN 0.395 nan 8.270 nan 0.000 0.482 69 Y N 1.483 121.821 120.300 0.064 0.000 2.354 69 Y HA 0.378 4.927 4.550 -0.002 0.000 0.330 69 Y C -1.369 174.651 175.900 0.200 0.000 1.011 69 Y CA -0.657 57.509 58.100 0.109 0.000 1.099 69 Y CB 2.108 40.637 38.460 0.115 0.000 1.179 69 Y HN 0.080 nan 8.280 nan 0.000 0.442 70 T N 2.080 116.536 114.554 -0.165 0.000 2.861 70 T HA 0.175 4.524 4.350 -0.002 0.000 0.287 70 T C 0.202 174.852 174.700 -0.084 0.000 1.003 70 T CA -0.572 61.547 62.100 0.033 0.000 0.977 70 T CB 1.151 70.071 68.868 0.087 0.000 0.996 70 T HN 0.757 nan 8.240 nan 0.000 0.448 71 Y N 3.216 123.560 120.300 0.074 0.000 2.256 71 Y HA -0.143 4.406 4.550 -0.002 0.000 0.288 71 Y C 2.484 178.489 175.900 0.174 0.000 1.155 71 Y CA 2.360 60.549 58.100 0.148 0.000 1.203 71 Y CB -0.212 38.305 38.460 0.095 0.000 0.980 71 Y HN 0.864 nan 8.280 nan 0.000 0.530 72 T N -1.637 112.993 114.554 0.127 0.000 3.107 72 T HA 0.432 4.781 4.350 -0.002 0.000 0.249 72 T C 0.689 175.321 174.700 -0.113 0.000 1.096 72 T CA 0.138 62.259 62.100 0.034 0.000 1.012 72 T CB -0.485 68.421 68.868 0.063 0.000 0.977 72 T HN 0.343 nan 8.240 nan 0.000 0.527 73 A N 1.734 124.454 122.820 -0.166 0.000 2.371 73 A HA 0.478 4.797 4.320 -0.002 0.000 0.257 73 A C 1.118 178.484 177.584 -0.363 0.000 1.089 73 A CA -0.668 51.231 52.037 -0.229 0.000 0.794 73 A CB 0.288 19.167 19.000 -0.201 0.000 1.029 73 A HN 0.249 nan 8.150 nan 0.000 0.488 74 N N 0.263 118.669 118.700 -0.490 0.000 2.409 74 N HA 0.046 4.785 4.740 -0.002 0.000 0.174 74 N C -0.188 174.928 175.510 -0.656 0.000 1.037 74 N CA 0.935 53.462 53.050 -0.871 0.000 0.898 74 N CB 0.194 37.781 38.487 -1.501 0.000 1.010 74 N HN 0.626 nan 8.380 nan 0.000 0.445 75 K N 0.493 120.687 120.400 -0.342 0.000 2.318 75 K HA 0.497 4.816 4.320 -0.002 0.000 0.249 75 K C -0.677 175.888 176.600 -0.058 0.000 0.942 75 K CA -0.550 55.641 56.287 -0.159 0.000 0.808 75 K CB 2.629 34.957 32.500 -0.287 0.000 1.189 75 K HN -0.152 nan 8.250 nan 0.000 0.428 76 I N 3.041 123.545 120.570 -0.110 0.000 2.377 76 I HA 0.254 4.423 4.170 -0.002 0.000 0.293 76 I C 1.305 177.293 176.117 -0.215 0.000 0.987 76 I CA -0.391 60.742 61.300 -0.279 0.000 1.185 76 I CB 1.220 38.915 38.000 -0.508 0.000 1.341 76 I HN 0.651 nan 8.210 nan 0.000 0.455 77 R N 4.470 124.838 120.500 -0.220 0.000 2.437 77 R HA 0.515 4.854 4.340 -0.002 0.000 0.257 77 R C 0.149 176.345 176.300 -0.174 0.000 0.927 77 R CA -0.136 55.865 56.100 -0.164 0.000 1.078 77 R CB 0.868 31.081 30.300 -0.145 0.000 1.161 77 R HN 0.743 nan 8.270 nan 0.000 0.529 78 G N 0.547 109.177 108.800 -0.284 0.000 2.325 78 G HA2 0.347 4.306 3.960 -0.002 0.000 0.297 78 G HA3 0.347 4.306 3.960 -0.002 0.000 0.297 78 G C -1.926 172.714 174.900 -0.433 0.000 1.448 78 G CA -0.960 44.012 45.100 -0.213 0.000 0.838 78 G HN 0.040 nan 8.290 nan 0.000 0.579 79 F N 1.040 121.059 119.950 0.115 0.000 2.402 79 F HA 0.629 5.156 4.527 -0.000 0.000 0.355 79 F C 0.533 176.494 175.800 0.267 0.000 1.123 79 F CA -0.681 57.457 58.000 0.230 0.000 1.021 79 F CB 2.361 41.623 39.000 0.436 0.000 1.160 79 F HN 0.406 nan 8.300 nan 0.000 0.451 80 K N 2.986 123.520 120.400 0.224 0.000 2.164 80 K HA 0.336 4.655 4.320 -0.002 0.000 0.258 80 K C -0.766 175.491 176.600 -0.572 0.000 0.951 80 K CA -0.701 55.500 56.287 -0.143 0.000 0.844 80 K CB 1.510 33.896 32.500 -0.189 0.000 1.099 80 K HN 0.686 nan 8.250 nan 0.000 0.435 81 Q N 2.505 121.483 119.800 -1.370 0.000 2.294 81 Q HA 0.143 4.482 4.340 -0.002 0.000 0.257 81 Q C -1.231 174.130 176.000 -1.065 0.000 0.955 81 Q CA 0.024 54.715 55.803 -1.854 0.000 0.936 81 Q CB 1.467 28.885 28.738 -2.199 0.000 1.188 81 Q HN 0.664 nan 8.270 nan 0.000 0.420 82 T N 2.192 116.209 114.554 -0.896 0.000 2.906 82 T HA 0.413 4.761 4.350 -0.002 0.000 0.295 82 T C -0.733 173.497 174.700 -0.784 0.000 1.061 82 T CA -0.426 61.284 62.100 -0.650 0.000 1.000 82 T CB 0.938 69.511 68.868 -0.491 0.000 1.103 82 T HN 0.779 nan 8.240 nan 0.000 0.486 83 H N 0.557 119.398 119.070 -0.382 0.000 3.078 83 H HA 0.370 4.925 4.556 -0.002 0.000 0.263 83 H C 0.576 175.870 175.328 -0.057 0.000 1.177 83 H CA -0.371 55.447 56.048 -0.382 0.000 1.128 83 H CB 0.563 29.850 29.762 -0.791 0.000 1.623 83 H HN 0.428 nan 8.280 nan 0.000 0.592 84 Q N 3.620 123.475 119.800 0.091 0.000 2.263 84 Q HA 0.004 4.343 4.340 -0.002 0.000 0.289 84 Q C -1.564 174.702 176.000 0.444 0.000 1.061 84 Q CA -1.288 54.638 55.803 0.205 0.000 0.927 84 Q CB 0.999 29.766 28.738 0.049 0.000 1.154 84 Q HN 0.242 nan 8.270 nan 0.000 0.378 85 P HA 0.055 nan 4.420 nan 0.000 0.234 85 P C -0.307 176.995 177.300 0.002 0.000 1.175 85 P CA 0.308 63.454 63.100 0.077 0.000 0.801 85 P CB 0.721 32.545 31.700 0.207 0.000 0.891 86 S N -0.604 115.121 115.700 0.042 0.000 2.558 86 S HA 0.380 4.849 4.470 -0.002 0.000 0.277 86 S C -2.485 171.978 174.600 -0.228 0.000 1.143 86 S CA -1.193 56.979 58.200 -0.047 0.000 0.865 86 S CB 1.367 64.612 63.200 0.074 0.000 1.102 86 S HN -0.278 nan 8.310 nan 0.000 0.454 87 P HA -0.006 nan 4.420 nan 0.000 0.218 87 P C 0.915 177.758 177.300 -0.761 0.000 1.149 87 P CA 1.185 63.690 63.100 -0.992 0.000 0.817 87 P CB -0.152 30.261 31.700 -2.146 0.000 0.785 88 W N -0.183 120.946 121.300 -0.285 0.000 2.388 88 W HA -0.059 4.600 4.660 -0.001 0.000 0.294 88 W C 2.299 178.720 176.519 -0.164 0.000 1.212 88 W CA -0.009 57.249 57.345 -0.145 0.000 1.271 88 W CB -0.954 28.448 29.460 -0.097 0.000 1.126 88 W HN -0.165 nan 8.180 nan 0.000 0.535 89 I N -0.434 120.118 120.570 -0.030 0.000 2.406 89 I HA -0.102 4.067 4.170 -0.002 0.000 0.249 89 I C 1.215 177.281 176.117 -0.085 0.000 1.122 89 I CA 1.141 62.346 61.300 -0.158 0.000 1.431 89 I CB -1.435 36.374 38.000 -0.318 0.000 1.087 89 I HN 0.168 nan 8.210 nan 0.000 0.424 90 N N 0.834 119.488 118.700 -0.076 0.000 6.901 90 N HA -0.188 4.551 4.740 -0.002 0.000 0.422 90 N C -0.494 175.035 175.510 0.031 0.000 0.947 90 N CA 0.721 53.746 53.050 -0.042 0.000 1.386 90 N CB -0.395 38.081 38.487 -0.017 0.000 0.815 90 N HN 0.160 nan 8.380 nan 0.000 0.301 91 D N -0.685 119.743 120.400 0.047 0.000 2.442 91 D HA 0.735 5.374 4.640 -0.002 0.000 0.254 91 D C -0.680 175.731 176.300 0.185 0.000 1.069 91 D CA 0.154 54.195 54.000 0.068 0.000 1.017 91 D CB 0.854 41.636 40.800 -0.030 0.000 1.172 91 D HN 0.435 nan 8.370 nan 0.000 0.561 92 Y N -3.268 117.088 120.300 0.093 0.000 2.656 92 Y HA 0.464 5.014 4.550 -0.001 0.000 0.334 92 Y C 0.212 176.317 175.900 0.341 0.000 1.179 92 Y CA -0.995 57.181 58.100 0.126 0.000 1.050 92 Y CB 0.760 39.178 38.460 -0.071 0.000 1.308 92 Y HN 0.513 nan 8.280 nan 0.000 0.456 93 G N 1.958 111.121 108.800 0.606 0.000 2.350 93 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.298 93 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.298 93 G C -0.771 174.254 174.900 0.208 0.000 1.037 93 G CA 0.421 45.836 45.100 0.524 0.000 1.074 93 G HN 0.964 nan 8.290 nan 0.000 0.511 94 Q N -0.875 118.928 119.800 0.005 0.000 2.353 94 Q HA 0.854 5.193 4.340 -0.002 0.000 0.268 94 Q C -0.284 175.345 176.000 -0.618 0.000 1.045 94 Q CA -1.236 54.312 55.803 -0.425 0.000 0.811 94 Q CB 2.130 30.541 28.738 -0.545 0.000 1.305 94 Q HN 1.048 nan 8.270 nan 0.000 0.447 95 F N -1.189 118.280 119.950 -0.802 0.000 2.713 95 F HA 0.804 5.329 4.527 -0.002 0.000 0.311 95 F C -1.380 174.202 175.800 -0.363 0.000 1.141 95 F CA -0.789 56.818 58.000 -0.655 0.000 0.939 95 F CB 1.395 40.113 39.000 -0.470 0.000 1.325 95 F HN 0.713 nan 8.300 nan 0.000 0.453 96 S N 1.775 117.532 115.700 0.095 0.000 2.627 96 S HA 0.848 5.317 4.470 -0.002 0.000 0.283 96 S C -1.582 173.157 174.600 0.231 0.000 1.127 96 S CA -0.769 57.503 58.200 0.121 0.000 0.863 96 S CB 2.093 65.423 63.200 0.217 0.000 1.121 96 S HN 1.164 nan 8.310 nan 0.000 0.479 97 I N 1.109 121.796 120.570 0.196 0.000 2.647 97 I HA 0.753 4.922 4.170 -0.002 0.000 0.295 97 I C -1.921 174.290 176.117 0.156 0.000 1.078 97 I CA -1.182 60.196 61.300 0.131 0.000 1.048 97 I CB 2.108 40.093 38.000 -0.024 0.000 1.239 97 I HN 0.895 nan 8.210 nan 0.000 0.421 98 M N 10.583 130.220 119.600 0.062 0.000 2.206 98 M HA 0.545 5.024 4.480 -0.002 0.000 0.272 98 M C -2.916 173.295 176.300 -0.148 0.000 1.012 98 M CA -1.749 53.578 55.300 0.045 0.000 0.986 98 M CB 2.265 34.863 32.600 -0.003 0.000 1.740 98 M HN 0.139 nan 8.290 nan 0.000 0.472 99 P HA 0.556 nan 4.420 nan 0.000 0.284 99 P C -1.060 176.027 177.300 -0.355 0.000 1.253 99 P CA -0.262 62.575 63.100 -0.437 0.000 0.800 99 P CB 0.845 32.033 31.700 -0.854 0.000 0.961 100 I N -1.080 119.318 120.570 -0.286 0.000 3.458 100 I HA 0.766 4.935 4.170 -0.002 0.000 0.316 100 I C -1.544 174.500 176.117 -0.121 0.000 1.202 100 I CA -1.404 59.507 61.300 -0.647 0.000 0.929 100 I CB 2.148 39.816 38.000 -0.553 0.000 1.340 100 I HN 0.067 nan 8.210 nan 0.000 0.481 101 V N 0.568 120.452 119.914 -0.050 0.000 3.087 101 V HA 0.813 4.932 4.120 -0.002 0.000 0.306 101 V C 0.470 176.699 176.094 0.225 0.000 1.187 101 V CA 0.664 63.075 62.300 0.185 0.000 0.999 101 V CB 1.325 33.290 31.823 0.235 0.000 1.049 101 V HN 1.468 nan 8.190 nan 0.000 0.431 102 G N 3.405 112.347 108.800 0.236 0.000 2.848 102 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.246 102 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.246 102 G C -0.435 174.551 174.900 0.143 0.000 1.374 102 G CA -0.124 45.086 45.100 0.182 0.000 0.982 102 G HN 0.682 nan 8.290 nan 0.000 0.563 103 Q N 2.586 122.397 119.800 0.018 0.000 2.288 103 Q HA 0.439 4.778 4.340 -0.002 0.000 0.254 103 Q C -2.178 173.639 176.000 -0.304 0.000 0.932 103 Q CA -1.534 54.194 55.803 -0.125 0.000 0.902 103 Q CB 1.155 29.831 28.738 -0.104 0.000 1.203 103 Q HN 0.459 nan 8.270 nan 0.000 0.415 104 P HA 0.055 nan 4.420 nan 0.000 0.277 104 P C -0.617 176.435 177.300 -0.414 0.000 1.354 104 P CA -0.100 62.418 63.100 -0.971 0.000 0.891 104 P CB 0.212 31.087 31.700 -1.375 0.000 1.058 105 V N 1.616 121.369 119.914 -0.269 0.000 2.604 105 V HA 0.474 4.593 4.120 -0.002 0.000 0.305 105 V C 0.096 176.161 176.094 -0.049 0.000 1.043 105 V CA -0.677 61.553 62.300 -0.117 0.000 0.888 105 V CB 1.778 33.551 31.823 -0.084 0.000 0.995 105 V HN 0.297 nan 8.190 nan 0.000 0.429 106 F N 2.547 122.415 119.950 -0.137 0.000 2.622 106 F HA 0.325 4.851 4.527 -0.002 0.000 0.288 106 F C 1.247 176.983 175.800 -0.105 0.000 1.120 106 F CA 0.178 58.105 58.000 -0.122 0.000 1.423 106 F CB 0.267 39.185 39.000 -0.138 0.000 1.127 106 F HN 0.812 nan 8.300 nan 0.000 0.588 107 D N 2.287 122.659 120.400 -0.046 0.000 2.571 107 D HA -0.159 4.480 4.640 -0.002 0.000 0.231 107 D C 1.017 177.189 176.300 -0.212 0.000 1.133 107 D CA 0.718 54.653 54.000 -0.109 0.000 0.862 107 D CB 0.923 41.699 40.800 -0.040 0.000 1.179 107 D HN 0.696 nan 8.370 nan 0.000 0.474 108 E N 2.229 122.294 120.200 -0.226 0.000 2.418 108 E HA -0.116 4.233 4.350 -0.002 0.000 0.197 108 E C 0.799 177.313 176.600 -0.145 0.000 1.026 108 E CA 0.783 57.048 56.400 -0.224 0.000 0.862 108 E CB 0.097 29.665 29.700 -0.220 0.000 0.799 108 E HN 0.582 nan 8.360 nan 0.000 0.518 109 E N 1.233 121.368 120.200 -0.108 0.000 2.132 109 E HA 0.030 4.379 4.350 -0.002 0.000 0.193 109 E C 1.823 178.389 176.600 -0.058 0.000 0.951 109 E CA 0.121 56.473 56.400 -0.081 0.000 0.843 109 E CB 0.091 29.751 29.700 -0.066 0.000 0.807 109 E HN 0.144 nan 8.360 nan 0.000 0.467 110 K N 1.327 121.696 120.400 -0.051 0.000 2.147 110 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 110 K C 2.263 178.863 176.600 -0.001 0.000 1.049 110 K CA 1.206 57.477 56.287 -0.026 0.000 0.936 110 K CB -0.119 32.364 32.500 -0.029 0.000 0.722 110 K HN 0.090 nan 8.250 nan 0.000 0.446 111 R N 0.587 121.072 120.500 -0.026 0.000 2.276 111 R HA 0.185 4.524 4.340 -0.002 0.000 0.196 111 R C 0.601 176.970 176.300 0.115 0.000 0.961 111 R CA 0.212 56.329 56.100 0.028 0.000 1.024 111 R CB 0.012 30.264 30.300 -0.079 0.000 0.940 111 R HN -0.081 nan 8.270 nan 0.000 0.480 112 A N 1.421 124.251 122.820 0.017 0.000 2.425 112 A HA 0.316 4.635 4.320 -0.002 0.000 0.242 112 A C -0.254 177.326 177.584 -0.007 0.000 1.077 112 A CA -0.017 52.013 52.037 -0.012 0.000 0.781 112 A CB 0.805 19.758 19.000 -0.077 0.000 1.020 112 A HN 0.361 nan 8.150 nan 0.000 0.494 113 S N 0.165 115.853 115.700 -0.019 0.000 2.526 113 S HA 0.525 4.994 4.470 -0.002 0.000 0.293 113 S C -0.866 173.777 174.600 0.071 0.000 1.092 113 S CA -0.555 57.624 58.200 -0.035 0.000 0.980 113 S CB 0.337 63.498 63.200 -0.066 0.000 1.048 113 S HN 0.577 nan 8.310 nan 0.000 0.483 114 W N 3.932 125.215 121.300 -0.029 0.000 2.187 114 W HA 0.389 5.047 4.660 -0.003 0.000 0.348 114 W C 0.180 176.794 176.519 0.159 0.000 1.282 114 W CA 0.601 57.964 57.345 0.030 0.000 1.271 114 W CB 0.389 29.828 29.460 -0.036 0.000 1.170 114 W HN 0.597 nan 8.180 nan 0.000 0.583 115 F N 0.270 120.334 119.950 0.189 0.000 2.779 115 F HA 0.845 5.370 4.527 -0.002 0.000 0.316 115 F C -1.289 174.567 175.800 0.093 0.000 1.164 115 F CA -1.885 56.191 58.000 0.128 0.000 0.924 115 F CB 0.484 39.509 39.000 0.042 0.000 1.348 115 F HN 0.456 nan 8.300 nan 0.000 0.467 116 A N 0.119 122.825 122.820 -0.189 0.000 2.498 116 A HA 0.570 4.889 4.320 -0.002 0.000 0.298 116 A C -0.187 177.277 177.584 -0.200 0.000 1.075 116 A CA -0.696 51.086 52.037 -0.425 0.000 0.714 116 A CB 0.696 19.636 19.000 -0.099 0.000 1.299 116 A HN 0.983 nan 8.150 nan 0.000 0.407 117 H N 0.838 119.852 119.070 -0.094 0.000 2.456 117 H HA -0.045 4.510 4.556 -0.002 0.000 0.296 117 H C 0.924 176.334 175.328 0.136 0.000 1.079 117 H CA 1.712 57.819 56.048 0.100 0.000 1.322 117 H CB 0.217 30.012 29.762 0.056 0.000 1.388 117 H HN 0.657 nan 8.280 nan 0.000 0.538 118 K N 0.296 120.808 120.400 0.186 0.000 2.515 118 K HA -0.008 4.311 4.320 -0.002 0.000 0.196 118 K C 1.612 178.283 176.600 0.118 0.000 1.038 118 K CA 0.632 57.002 56.287 0.137 0.000 0.967 118 K CB 0.292 32.850 32.500 0.096 0.000 0.780 118 K HN 0.185 nan 8.250 nan 0.000 0.483 119 G N 0.935 109.827 108.800 0.153 0.000 3.453 119 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.263 119 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.263 119 G C -0.400 174.609 174.900 0.181 0.000 1.060 119 G CA -0.216 44.984 45.100 0.166 0.000 0.793 119 G HN 0.148 nan 8.290 nan 0.000 0.532 120 E N 0.414 120.717 120.200 0.171 0.000 2.248 120 E HA 0.542 4.890 4.350 -0.002 0.000 0.267 120 E C -1.637 174.970 176.600 0.012 0.000 0.877 120 E CA -0.553 55.904 56.400 0.095 0.000 0.759 120 E CB 2.671 32.553 29.700 0.303 0.000 1.182 120 E HN -0.117 nan 8.360 nan 0.000 0.418 121 V N 2.762 122.567 119.914 -0.182 0.000 2.409 121 V HA 0.593 4.712 4.120 -0.002 0.000 0.290 121 V C -0.559 175.389 176.094 -0.243 0.000 1.017 121 V CA -0.619 61.606 62.300 -0.124 0.000 0.841 121 V CB 1.210 33.013 31.823 -0.032 0.000 1.003 121 V HN 0.738 nan 8.190 nan 0.000 0.426 122 A N 3.851 126.633 122.820 -0.064 0.000 2.273 122 A HA 0.897 5.216 4.320 -0.002 0.000 0.315 122 A C 0.127 177.645 177.584 -0.109 0.000 1.256 122 A CA -0.258 51.792 52.037 0.021 0.000 0.851 122 A CB 1.140 20.251 19.000 0.184 0.000 1.172 122 A HN 0.924 nan 8.150 nan 0.000 0.508 123 T N -0.141 114.275 114.554 -0.230 0.000 2.901 123 T HA 0.667 5.016 4.350 -0.002 0.000 0.293 123 T C -2.509 171.890 174.700 -0.503 0.000 1.084 123 T CA -1.798 60.036 62.100 -0.444 0.000 1.008 123 T CB 1.764 70.180 68.868 -0.753 0.000 1.170 123 T HN 0.104 nan 8.240 nan 0.000 0.509 124 P HA -0.044 nan 4.420 nan 0.000 0.218 124 P C 0.804 178.017 177.300 -0.145 0.000 1.148 124 P CA 1.172 63.931 63.100 -0.569 0.000 0.822 124 P CB -0.276 30.665 31.700 -1.265 0.000 0.784 125 Y N -4.543 115.742 120.300 -0.025 0.000 2.467 125 Y HA 0.452 5.000 4.550 -0.003 0.000 0.250 125 Y C 0.222 176.219 175.900 0.162 0.000 1.155 125 Y CA -1.090 57.097 58.100 0.146 0.000 1.249 125 Y CB -0.252 38.320 38.460 0.186 0.000 1.146 125 Y HN -0.148 nan 8.280 nan 0.000 0.524 126 Y N 0.489 120.509 120.300 -0.466 0.000 2.480 126 Y HA 0.494 5.043 4.550 -0.002 0.000 0.329 126 Y C -2.418 173.356 175.900 -0.211 0.000 1.127 126 Y CA -2.349 55.571 58.100 -0.301 0.000 1.037 126 Y CB 1.218 39.481 38.460 -0.328 0.000 1.320 126 Y HN 0.038 nan 8.280 nan 0.000 0.446 127 Y N 6.145 125.933 120.300 -0.852 0.000 2.421 127 Y HA 0.617 5.166 4.550 -0.001 0.000 0.339 127 Y C -1.522 173.922 175.900 -0.760 0.000 0.996 127 Y CA -0.853 56.861 58.100 -0.643 0.000 1.046 127 Y CB 1.500 39.771 38.460 -0.314 0.000 1.226 127 Y HN 0.699 nan 8.280 nan 0.000 0.445 128 K N 5.242 124.941 120.400 -1.169 0.000 2.464 128 K HA 0.827 5.146 4.320 -0.002 0.000 0.253 128 K C -2.364 173.881 176.600 -0.591 0.000 0.933 128 K CA -0.877 54.987 56.287 -0.705 0.000 0.801 128 K CB 2.318 34.581 32.500 -0.395 0.000 1.271 128 K HN 0.557 nan 8.250 nan 0.000 0.430 129 V N 3.985 123.780 119.914 -0.198 0.000 3.077 129 V HA 0.384 4.503 4.120 -0.002 0.000 0.299 129 V C -2.150 174.054 176.094 0.183 0.000 1.276 129 V CA -0.729 61.580 62.300 0.014 0.000 0.993 129 V CB 1.836 33.721 31.823 0.103 0.000 1.076 129 V HN 0.807 nan 8.190 nan 0.000 0.434 130 Y N 6.077 126.445 120.300 0.114 0.000 2.341 130 Y HA 0.654 5.203 4.550 -0.002 0.000 0.340 130 Y C -0.381 175.632 175.900 0.188 0.000 0.997 130 Y CA -0.677 57.501 58.100 0.131 0.000 1.149 130 Y CB 1.268 39.791 38.460 0.106 0.000 1.171 130 Y HN 0.608 nan 8.280 nan 0.000 0.494 131 L N 7.732 128.769 121.223 -0.311 0.000 2.312 131 L HA 0.344 4.683 4.340 -0.002 0.000 0.287 131 L C 1.177 177.756 176.870 -0.486 0.000 1.091 131 L CA -0.156 54.569 54.840 -0.192 0.000 0.846 131 L CB 0.860 42.929 42.059 0.016 0.000 1.219 131 L HN 0.928 nan 8.230 nan 0.000 0.439 132 A N 2.579 125.249 122.820 -0.250 0.000 2.015 132 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 132 A C 1.882 179.392 177.584 -0.124 0.000 1.163 132 A CA 1.123 53.059 52.037 -0.168 0.000 0.646 132 A CB -0.129 18.952 19.000 0.134 0.000 0.806 132 A HN 0.807 nan 8.150 nan 0.000 0.448 133 E N -1.317 118.785 120.200 -0.164 0.000 2.478 133 E HA -0.033 4.316 4.350 -0.002 0.000 0.194 133 E C 0.798 177.194 176.600 -0.340 0.000 1.045 133 E CA 0.348 56.605 56.400 -0.239 0.000 0.868 133 E CB 0.044 29.585 29.700 -0.265 0.000 0.885 133 E HN 0.705 nan 8.360 nan 0.000 0.505 134 H N -0.523 118.516 119.070 -0.051 0.000 3.046 134 H HA 0.044 4.598 4.556 -0.002 0.000 0.262 134 H C 0.072 175.378 175.328 -0.038 0.000 1.044 134 H CA 0.333 56.366 56.048 -0.024 0.000 1.209 134 H CB 0.685 30.432 29.762 -0.026 0.000 1.507 134 H HN 0.055 nan 8.280 nan 0.000 0.507 135 D N 0.884 121.248 120.400 -0.059 0.000 2.716 135 D HA -0.172 4.467 4.640 -0.002 0.000 0.239 135 D C -0.691 175.622 176.300 0.022 0.000 1.125 135 D CA 0.304 54.299 54.000 -0.008 0.000 0.681 135 D CB -1.642 39.252 40.800 0.157 0.000 1.070 135 D HN 0.400 nan 8.370 nan 0.000 0.432 136 I N -0.173 120.310 120.570 -0.145 0.000 2.545 136 I HA 0.387 4.556 4.170 -0.002 0.000 0.292 136 I C 0.246 176.345 176.117 -0.030 0.000 1.040 136 I CA -1.259 59.987 61.300 -0.089 0.000 1.068 136 I CB 2.188 40.073 38.000 -0.192 0.000 1.251 136 I HN -0.220 nan 8.210 nan 0.000 0.424 137 V N 4.551 124.515 119.914 0.084 0.000 2.394 137 V HA 0.384 4.503 4.120 -0.002 0.000 0.282 137 V C 0.057 176.199 176.094 0.081 0.000 1.031 137 V CA -0.251 62.135 62.300 0.144 0.000 0.881 137 V CB 1.650 33.578 31.823 0.176 0.000 0.982 137 V HN 0.733 nan 8.190 nan 0.000 0.451 138 T N 5.409 120.003 114.554 0.067 0.000 2.797 138 T HA 0.570 4.919 4.350 -0.002 0.000 0.279 138 T C -0.563 174.036 174.700 -0.168 0.000 0.991 138 T CA -0.595 61.491 62.100 -0.023 0.000 0.979 138 T CB 1.111 69.884 68.868 -0.159 0.000 0.943 138 T HN 0.777 nan 8.240 nan 0.000 0.444 139 E N 3.060 123.102 120.200 -0.262 0.000 2.266 139 E HA 0.674 5.023 4.350 -0.002 0.000 0.268 139 E C -0.641 175.649 176.600 -0.516 0.000 0.879 139 E CA -0.967 55.213 56.400 -0.367 0.000 0.762 139 E CB 2.381 31.952 29.700 -0.216 0.000 1.199 139 E HN 0.625 nan 8.360 nan 0.000 0.422 140 M N -0.382 118.855 119.600 -0.605 0.000 2.446 140 M HA 0.647 5.126 4.480 -0.002 0.000 0.294 140 M C -1.131 174.889 176.300 -0.467 0.000 1.158 140 M CA -0.776 54.040 55.300 -0.807 0.000 0.899 140 M CB 2.283 34.087 32.600 -1.326 0.000 1.687 140 M HN 0.437 nan 8.290 nan 0.000 0.455 141 T N 0.229 114.560 114.554 -0.371 0.000 2.928 141 T HA 0.822 5.171 4.350 -0.002 0.000 0.296 141 T C -3.188 171.414 174.700 -0.162 0.000 1.000 141 T CA -1.312 60.713 62.100 -0.125 0.000 0.989 141 T CB 2.111 70.991 68.868 0.020 0.000 1.005 141 T HN 0.619 nan 8.240 nan 0.000 0.442 142 P HA 0.570 nan 4.420 nan 0.000 0.289 142 P C -0.331 177.020 177.300 0.086 0.000 1.302 142 P CA -0.436 62.658 63.100 -0.010 0.000 0.923 142 P CB 2.191 33.950 31.700 0.098 0.000 1.238 143 T N -3.314 111.303 114.554 0.105 0.000 2.735 143 T HA 0.338 4.687 4.350 -0.002 0.000 0.262 143 T C 1.169 175.964 174.700 0.157 0.000 0.955 143 T CA -0.351 61.818 62.100 0.116 0.000 1.022 143 T CB 0.328 69.250 68.868 0.090 0.000 1.455 143 T HN 0.299 nan 8.240 nan 0.000 0.583 144 E N 0.041 120.322 120.200 0.134 0.000 2.106 144 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 144 E C 2.045 178.747 176.600 0.170 0.000 0.984 144 E CA 0.921 57.408 56.400 0.146 0.000 0.806 144 E CB 0.037 29.794 29.700 0.096 0.000 0.750 144 E HN 0.447 nan 8.360 nan 0.000 0.458 145 R N -1.231 119.365 120.500 0.159 0.000 2.487 145 R HA 0.313 4.652 4.340 -0.002 0.000 0.272 145 R C -0.115 176.326 176.300 0.234 0.000 0.928 145 R CA 0.027 56.233 56.100 0.177 0.000 1.077 145 R CB 1.517 31.887 30.300 0.116 0.000 1.265 145 R HN -0.052 nan 8.270 nan 0.000 0.537 146 A N 0.247 123.193 122.820 0.211 0.000 2.437 146 A HA 0.820 5.139 4.320 -0.002 0.000 0.292 146 A C -1.359 176.294 177.584 0.115 0.000 1.173 146 A CA -0.627 51.527 52.037 0.195 0.000 0.785 146 A CB 2.036 21.111 19.000 0.126 0.000 1.351 146 A HN -0.056 nan 8.150 nan 0.000 0.431 147 V N -0.309 119.590 119.914 -0.024 0.000 3.178 147 V HA 0.706 4.824 4.120 -0.002 0.000 0.302 147 V C -2.123 173.806 176.094 -0.275 0.000 1.262 147 V CA -0.564 61.564 62.300 -0.286 0.000 1.030 147 V CB 2.064 33.373 31.823 -0.858 0.000 1.074 147 V HN 1.243 nan 8.190 nan 0.000 0.438 148 L N 4.448 125.460 121.223 -0.351 0.000 2.356 148 L HA 0.751 5.090 4.340 -0.002 0.000 0.277 148 L C -1.444 175.144 176.870 -0.470 0.000 0.996 148 L CA 0.076 54.755 54.840 -0.268 0.000 0.822 148 L CB 1.527 43.491 42.059 -0.159 0.000 1.256 148 L HN 0.582 nan 8.230 nan 0.000 0.413 149 F N 3.984 123.682 119.950 -0.419 0.000 2.450 149 F HA 0.635 5.160 4.527 -0.003 0.000 0.332 149 F C 0.193 175.615 175.800 -0.630 0.000 1.093 149 F CA -0.399 57.223 58.000 -0.631 0.000 1.003 149 F CB 1.610 40.090 39.000 -0.866 0.000 1.151 149 F HN 0.395 nan 8.300 nan 0.000 0.474 150 R N 3.780 124.002 120.500 -0.463 0.000 2.451 150 R HA 0.486 4.825 4.340 -0.002 0.000 0.307 150 R C -1.977 174.111 176.300 -0.353 0.000 0.965 150 R CA -0.455 55.454 56.100 -0.319 0.000 0.865 150 R CB 0.667 30.890 30.300 -0.128 0.000 1.174 150 R HN 0.568 nan 8.270 nan 0.000 0.455 151 F N 2.548 122.544 119.950 0.077 0.000 2.385 151 F HA 0.292 4.817 4.527 -0.003 0.000 0.360 151 F C 0.403 176.181 175.800 -0.037 0.000 1.122 151 F CA -0.784 57.183 58.000 -0.056 0.000 1.090 151 F CB 2.227 41.168 39.000 -0.099 0.000 1.150 151 F HN 0.287 nan 8.300 nan 0.000 0.472 152 T N 4.854 119.457 114.554 0.082 0.000 2.762 152 T HA 0.327 4.676 4.350 -0.002 0.000 0.303 152 T C -0.300 174.427 174.700 0.046 0.000 0.977 152 T CA -0.250 61.914 62.100 0.108 0.000 0.961 152 T CB -0.210 68.721 68.868 0.105 0.000 0.944 152 T HN 0.173 nan 8.240 nan 0.000 0.481 153 F N 5.336 125.380 119.950 0.156 0.000 2.370 153 F HA 0.433 4.958 4.527 -0.004 0.000 0.324 153 F C -1.507 174.359 175.800 0.109 0.000 1.116 153 F CA -2.071 56.008 58.000 0.133 0.000 1.123 153 F CB 0.928 40.003 39.000 0.124 0.000 1.238 153 F HN 0.332 nan 8.300 nan 0.000 0.536 154 P HA 0.095 nan 4.420 nan 0.000 0.284 154 P C -1.349 176.058 177.300 0.178 0.000 1.292 154 P CA -0.630 62.597 63.100 0.211 0.000 0.800 154 P CB 0.602 32.415 31.700 0.189 0.000 1.188 155 E N 1.189 121.457 120.200 0.114 0.000 2.265 155 E HA 0.115 4.464 4.350 -0.002 0.000 0.272 155 E C -0.573 176.058 176.600 0.053 0.000 1.067 155 E CA -0.097 56.344 56.400 0.068 0.000 0.900 155 E CB -0.248 29.480 29.700 0.047 0.000 1.017 155 E HN 0.252 nan 8.360 nan 0.000 0.431 156 N N 3.619 122.328 118.700 0.014 0.000 2.504 156 N HA 0.061 4.799 4.740 -0.002 0.000 0.268 156 N C -0.916 174.515 175.510 -0.132 0.000 1.184 156 N CA -0.505 52.532 53.050 -0.021 0.000 0.875 156 N CB 1.837 40.346 38.487 0.035 0.000 1.630 156 N HN 0.432 nan 8.380 nan 0.000 0.486 157 D N -0.239 120.018 120.400 -0.238 0.000 2.323 157 D HA 0.036 4.674 4.640 -0.002 0.000 0.209 157 D C -0.348 175.503 176.300 -0.749 0.000 0.973 157 D CA 1.178 54.890 54.000 -0.480 0.000 0.874 157 D CB 0.174 40.620 40.800 -0.588 0.000 0.930 157 D HN 0.377 nan 8.370 nan 0.000 0.521 158 H N -0.129 118.819 119.070 -0.203 0.000 2.569 158 H HA 0.370 4.926 4.556 -0.001 0.000 0.247 158 H C -0.509 174.472 175.328 -0.579 0.000 1.346 158 H CA -0.284 55.497 56.048 -0.445 0.000 1.502 158 H CB 0.361 30.022 29.762 -0.170 0.000 1.512 158 H HN -0.211 nan 8.280 nan 0.000 0.502 159 S N 2.301 117.610 115.700 -0.652 0.000 2.475 159 S HA 0.582 5.051 4.470 -0.002 0.000 0.298 159 S C -0.570 173.432 174.600 -0.997 0.000 1.119 159 S CA -0.532 57.324 58.200 -0.572 0.000 1.085 159 S CB 1.067 63.865 63.200 -0.669 0.000 1.028 159 S HN 0.352 nan 8.310 nan 0.000 0.489 160 Y N -0.001 120.103 120.300 -0.327 0.000 2.634 160 Y HA 0.684 5.234 4.550 -0.000 0.000 0.340 160 Y C -0.402 175.337 175.900 -0.268 0.000 1.058 160 Y CA -1.177 56.655 58.100 -0.448 0.000 1.081 160 Y CB 1.354 39.594 38.460 -0.366 0.000 1.295 160 Y HN 0.321 nan 8.280 nan 0.000 0.487 161 V N 2.214 122.047 119.914 -0.135 0.000 2.577 161 V HA 0.439 4.558 4.120 -0.002 0.000 0.303 161 V C -0.880 175.187 176.094 -0.046 0.000 1.042 161 V CA -0.889 61.352 62.300 -0.098 0.000 0.872 161 V CB 1.674 33.478 31.823 -0.031 0.000 0.998 161 V HN 0.533 nan 8.190 nan 0.000 0.423 162 V N 5.516 125.416 119.914 -0.024 0.000 2.481 162 V HA 0.506 4.625 4.120 -0.002 0.000 0.286 162 V C -0.124 176.041 176.094 0.118 0.000 1.042 162 V CA -0.484 61.842 62.300 0.043 0.000 0.928 162 V CB 1.866 33.681 31.823 -0.014 0.000 0.986 162 V HN 0.593 nan 8.190 nan 0.000 0.462 163 V N 3.757 123.793 119.914 0.203 0.000 2.444 163 V HA 0.450 4.569 4.120 -0.002 0.000 0.294 163 V C -0.676 175.637 176.094 0.365 0.000 1.022 163 V CA -0.479 61.972 62.300 0.253 0.000 0.850 163 V CB 1.878 33.852 31.823 0.251 0.000 0.992 163 V HN 0.920 nan 8.190 nan 0.000 0.426 164 D N 3.839 124.470 120.400 0.384 0.000 2.408 164 D HA 0.572 5.210 4.640 -0.002 0.000 0.243 164 D C 0.432 177.094 176.300 0.603 0.000 1.075 164 D CA -0.336 53.993 54.000 0.548 0.000 0.832 164 D CB 2.337 43.353 40.800 0.360 0.000 1.162 164 D HN 0.540 nan 8.370 nan 0.000 0.515 165 A N 3.717 126.901 122.820 0.607 0.000 2.275 165 A HA 0.340 4.658 4.320 -0.002 0.000 0.212 165 A C 0.329 178.270 177.584 0.595 0.000 1.201 165 A CA -0.050 52.304 52.037 0.528 0.000 0.843 165 A CB -0.433 18.822 19.000 0.424 0.000 0.873 165 A HN 0.549 nan 8.150 nan 0.000 0.492 166 F N -0.754 119.329 119.950 0.221 0.000 2.183 166 F HA -0.168 4.357 4.527 -0.002 0.000 0.318 166 F C 0.403 175.965 175.800 -0.397 0.000 0.517 166 F CA 0.535 58.455 58.000 -0.133 0.000 0.912 166 F CB -0.958 38.048 39.000 0.011 0.000 4.135 166 F HN 0.560 nan 8.300 nan 0.000 0.137 167 D N -0.266 119.947 120.400 -0.310 0.000 2.595 167 D HA 0.534 5.173 4.640 -0.002 0.000 0.268 167 D C -0.096 176.227 176.300 0.039 0.000 1.181 167 D CA 0.000 53.866 54.000 -0.224 0.000 1.085 167 D CB 0.652 41.299 40.800 -0.255 0.000 1.186 167 D HN 0.473 nan 8.370 nan 0.000 0.621 168 K N -1.465 118.973 120.400 0.063 0.000 3.379 168 K HA 0.017 4.336 4.320 -0.002 0.000 0.300 168 K C 0.220 176.900 176.600 0.134 0.000 1.302 168 K CA 0.963 57.311 56.287 0.101 0.000 0.877 168 K CB -2.209 30.360 32.500 0.115 0.000 1.343 168 K HN 1.505 nan 8.250 nan 0.000 0.488 169 G N 0.256 109.140 108.800 0.140 0.000 3.251 169 G HA2 0.017 3.976 3.960 -0.002 0.000 0.680 169 G HA3 0.017 3.976 3.960 -0.002 0.000 0.680 169 G C -0.210 174.815 174.900 0.209 0.000 1.129 169 G CA 0.182 45.382 45.100 0.167 0.000 0.994 169 G HN 0.937 nan 8.290 nan 0.000 0.450 170 S N 1.127 116.917 115.700 0.149 0.000 2.794 170 S HA 0.914 5.383 4.470 -0.002 0.000 0.299 170 S C -0.929 173.578 174.600 -0.156 0.000 1.179 170 S CA -0.788 57.445 58.200 0.056 0.000 0.838 170 S CB 2.774 66.064 63.200 0.150 0.000 1.206 170 S HN 2.092 nan 8.310 nan 0.000 0.523 171 Y N -0.306 119.642 120.300 -0.587 0.000 2.519 171 Y HA 0.796 5.345 4.550 -0.002 0.000 0.336 171 Y C -2.034 173.652 175.900 -0.356 0.000 1.089 171 Y CA -0.966 56.775 58.100 -0.599 0.000 1.025 171 Y CB 1.305 39.074 38.460 -1.152 0.000 1.318 171 Y HN 0.966 nan 8.280 nan 0.000 0.452 172 I N 5.165 125.129 120.570 -1.011 0.000 2.802 172 I HA 0.610 4.779 4.170 -0.002 0.000 0.298 172 I C -1.845 173.758 176.117 -0.858 0.000 1.176 172 I CA -0.570 60.288 61.300 -0.736 0.000 1.025 172 I CB 2.166 39.999 38.000 -0.279 0.000 1.243 172 I HN 0.677 nan 8.210 nan 0.000 0.424 173 K N 7.164 127.243 120.400 -0.535 0.000 2.561 173 K HA 0.561 4.880 4.320 -0.002 0.000 0.254 173 K C -2.012 174.506 176.600 -0.136 0.000 0.942 173 K CA -0.503 55.588 56.287 -0.326 0.000 0.818 173 K CB 1.391 33.717 32.500 -0.290 0.000 1.306 173 K HN 0.578 nan 8.250 nan 0.000 0.435 174 I N 5.119 125.646 120.570 -0.072 0.000 2.336 174 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 174 I C -0.373 175.787 176.117 0.071 0.000 0.991 174 I CA -0.980 60.336 61.300 0.027 0.000 1.227 174 I CB 1.275 39.275 38.000 -0.001 0.000 1.366 174 I HN 0.481 nan 8.210 nan 0.000 0.466 175 I N 9.042 129.697 120.570 0.142 0.000 2.503 175 I HA 0.255 4.424 4.170 -0.002 0.000 0.277 175 I C -1.745 174.470 176.117 0.162 0.000 1.078 175 I CA -1.505 59.861 61.300 0.111 0.000 1.184 175 I CB 0.980 39.018 38.000 0.064 0.000 1.353 175 I HN 0.334 nan 8.210 nan 0.000 0.490 176 P HA -0.179 nan 4.420 nan 0.000 0.215 176 P C 0.860 178.135 177.300 -0.042 0.000 1.153 176 P CA 1.307 64.468 63.100 0.101 0.000 0.853 176 P CB 0.159 31.924 31.700 0.107 0.000 0.788 177 E N -0.226 119.969 120.200 -0.008 0.000 2.515 177 E HA -0.121 4.228 4.350 -0.002 0.000 0.201 177 E C 0.857 177.439 176.600 -0.031 0.000 1.071 177 E CA 0.804 57.188 56.400 -0.027 0.000 0.880 177 E CB -0.761 28.933 29.700 -0.010 0.000 0.828 177 E HN 0.491 nan 8.360 nan 0.000 0.540 178 E N 0.109 120.296 120.200 -0.022 0.000 2.759 178 E HA 0.143 4.492 4.350 -0.002 0.000 0.220 178 E C -0.495 176.100 176.600 -0.008 0.000 0.974 178 E CA -0.384 56.013 56.400 -0.005 0.000 1.148 178 E CB 0.298 30.014 29.700 0.026 0.000 1.059 178 E HN 0.028 nan 8.360 nan 0.000 0.493 179 N N 2.338 120.956 118.700 -0.137 0.000 2.714 179 N HA -0.212 4.526 4.740 -0.002 0.000 0.252 179 N C -0.673 175.006 175.510 0.282 0.000 1.014 179 N CA 1.256 54.130 53.050 -0.293 0.000 0.735 179 N CB -0.856 37.531 38.487 -0.166 0.000 0.924 179 N HN 0.313 nan 8.380 nan 0.000 0.540 180 K N 0.323 120.963 120.400 0.398 0.000 2.422 180 K HA 0.633 4.952 4.320 -0.002 0.000 0.251 180 K C -0.882 175.968 176.600 0.417 0.000 0.933 180 K CA -0.644 55.879 56.287 0.393 0.000 0.798 180 K CB 1.449 34.060 32.500 0.186 0.000 1.238 180 K HN 0.075 nan 8.250 nan 0.000 0.428 181 I N 6.078 126.865 120.570 0.362 0.000 2.465 181 I HA 0.408 4.577 4.170 -0.002 0.000 0.291 181 I C -0.170 176.051 176.117 0.174 0.000 1.014 181 I CA -1.036 60.412 61.300 0.246 0.000 1.093 181 I CB 1.696 39.877 38.000 0.303 0.000 1.267 181 I HN 0.621 nan 8.210 nan 0.000 0.431 182 I N 2.375 122.956 120.570 0.019 0.000 2.957 182 I HA 1.074 5.243 4.170 -0.002 0.000 0.310 182 I C -0.166 175.768 176.117 -0.305 0.000 1.063 182 I CA -0.459 60.782 61.300 -0.098 0.000 1.033 182 I CB 2.430 40.280 38.000 -0.250 0.000 1.230 182 I HN 0.628 nan 8.210 nan 0.000 0.447 183 G N 1.903 110.337 108.800 -0.610 0.000 2.349 183 G HA2 0.494 4.452 3.960 -0.002 0.000 0.294 183 G HA3 0.494 4.452 3.960 -0.002 0.000 0.294 183 G C -2.200 172.166 174.900 -0.891 0.000 1.380 183 G CA -0.548 44.107 45.100 -0.742 0.000 0.811 183 G HN 1.097 nan 8.290 nan 0.000 0.519 184 Y N -1.480 118.615 120.300 -0.342 0.000 2.524 184 Y HA 0.868 5.417 4.550 -0.002 0.000 0.347 184 Y C -0.318 175.579 175.900 -0.005 0.000 1.005 184 Y CA -1.241 56.660 58.100 -0.331 0.000 1.025 184 Y CB 1.853 40.038 38.460 -0.459 0.000 1.275 184 Y HN 0.749 nan 8.280 nan 0.000 0.460 185 T N 0.529 115.266 114.554 0.304 0.000 2.885 185 T HA 0.524 4.873 4.350 -0.002 0.000 0.285 185 T C 0.387 175.230 174.700 0.238 0.000 1.019 185 T CA 0.183 62.475 62.100 0.319 0.000 1.010 185 T CB 1.298 70.367 68.868 0.335 0.000 1.022 185 T HN 1.162 nan 8.240 nan 0.000 0.466 186 T N 0.870 115.602 114.554 0.297 0.000 3.009 186 T HA 0.285 4.634 4.350 -0.002 0.000 0.267 186 T C 0.744 175.702 174.700 0.431 0.000 0.942 186 T CA -0.381 61.931 62.100 0.353 0.000 0.883 186 T CB -0.138 68.898 68.868 0.281 0.000 1.192 186 T HN 0.637 nan 8.240 nan 0.000 0.524 187 R N 3.183 123.876 120.500 0.322 0.000 2.494 187 R HA 0.104 4.443 4.340 -0.002 0.000 0.291 187 R C -0.286 176.172 176.300 0.263 0.000 0.953 187 R CA 0.774 57.032 56.100 0.263 0.000 1.098 187 R CB 0.077 30.539 30.300 0.269 0.000 0.911 187 R HN 0.732 nan 8.270 nan 0.000 0.407 188 N N 1.377 120.180 118.700 0.172 0.000 2.902 188 N HA 0.129 4.868 4.740 -0.002 0.000 0.268 188 N C -1.101 174.435 175.510 0.043 0.000 1.450 188 N CA -0.895 52.213 53.050 0.096 0.000 0.819 188 N CB 1.671 40.100 38.487 -0.096 0.000 1.540 188 N HN 0.350 nan 8.380 nan 0.000 0.545 189 S N -1.277 114.423 115.700 0.000 0.000 2.663 189 S HA 0.531 5.000 4.470 -0.002 0.000 0.243 189 S C 0.462 175.022 174.600 -0.068 0.000 1.009 189 S CA 0.117 58.309 58.200 -0.013 0.000 0.988 189 S CB -0.234 62.968 63.200 0.004 0.000 0.896 189 S HN 1.119 nan 8.310 nan 0.000 0.502 190 G N 0.309 109.041 108.800 -0.114 0.000 2.462 190 G HA2 0.380 4.339 3.960 -0.002 0.000 0.685 190 G HA3 0.380 4.339 3.960 -0.002 0.000 0.685 190 G C 0.268 175.036 174.900 -0.220 0.000 1.295 190 G CA -0.369 44.652 45.100 -0.132 0.000 0.941 190 G HN 1.132 nan 8.290 nan 0.000 0.554 191 G N -2.142 106.542 108.800 -0.195 0.000 2.295 191 G HA2 0.320 4.279 3.960 -0.002 0.000 0.287 191 G HA3 0.320 4.279 3.960 -0.002 0.000 0.287 191 G C 0.697 175.373 174.900 -0.374 0.000 1.055 191 G CA 1.382 46.330 45.100 -0.253 0.000 0.922 191 G HN 2.447 nan 8.290 nan 0.000 0.503 192 V N -3.399 116.337 119.914 -0.296 0.000 2.925 192 V HA 0.925 5.044 4.120 -0.002 0.000 0.311 192 V C -2.102 173.943 176.094 -0.082 0.000 1.104 192 V CA -2.652 59.475 62.300 -0.289 0.000 0.954 192 V CB 2.050 33.586 31.823 -0.478 0.000 1.022 192 V HN 0.111 nan 8.190 nan 0.000 0.427 193 P HA 0.331 nan 4.420 nan 0.000 0.272 193 P C 0.786 178.178 177.300 0.154 0.000 1.240 193 P CA -0.315 62.839 63.100 0.091 0.000 0.791 193 P CB 0.587 32.355 31.700 0.114 0.000 0.978 194 E N 1.481 121.751 120.200 0.117 0.000 2.130 194 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 194 E C 0.919 177.599 176.600 0.133 0.000 0.998 194 E CA 1.371 57.837 56.400 0.110 0.000 0.806 194 E CB -0.549 29.198 29.700 0.079 0.000 0.738 194 E HN 0.546 nan 8.360 nan 0.000 0.459 195 N N 0.803 119.597 118.700 0.158 0.000 2.370 195 N HA -0.093 4.646 4.740 -0.002 0.000 0.198 195 N C 0.095 175.657 175.510 0.086 0.000 1.156 195 N CA -0.297 52.819 53.050 0.109 0.000 0.839 195 N CB -0.795 37.761 38.487 0.114 0.000 0.989 195 N HN -0.004 nan 8.380 nan 0.000 0.468 196 F N 2.170 122.151 119.950 0.052 0.000 2.602 196 F HA 0.184 4.710 4.527 -0.002 0.000 0.385 196 F C 0.092 175.784 175.800 -0.180 0.000 1.063 196 F CA 0.248 58.243 58.000 -0.007 0.000 1.233 196 F CB 0.395 39.448 39.000 0.089 0.000 1.067 196 F HN -0.069 nan 8.300 nan 0.000 0.564 197 K N 5.042 124.666 120.400 -1.294 0.000 2.527 197 K HA 0.190 4.509 4.320 -0.002 0.000 0.260 197 K C -1.409 174.389 176.600 -1.337 0.000 0.937 197 K CA -1.032 54.460 56.287 -1.325 0.000 0.826 197 K CB 1.939 33.551 32.500 -1.479 0.000 1.359 197 K HN 0.666 nan 8.250 nan 0.000 0.434 198 N N 2.629 120.762 118.700 -0.945 0.000 2.446 198 N HA 0.244 4.982 4.740 -0.002 0.000 0.265 198 N C -1.408 173.764 175.510 -0.562 0.000 0.975 198 N CA -0.360 52.285 53.050 -0.675 0.000 0.928 198 N CB 0.644 38.954 38.487 -0.296 0.000 1.160 198 N HN 0.382 nan 8.380 nan 0.000 0.495 199 Y N 3.806 123.849 120.300 -0.428 0.000 2.327 199 Y HA 0.320 4.868 4.550 -0.002 0.000 0.336 199 Y C 0.044 175.821 175.900 -0.205 0.000 1.035 199 Y CA -0.718 57.069 58.100 -0.522 0.000 1.165 199 Y CB 0.484 38.400 38.460 -0.907 0.000 1.181 199 Y HN 0.320 nan 8.280 nan 0.000 0.494 200 F N 1.441 121.422 119.950 0.051 0.000 2.588 200 F HA 0.897 5.423 4.527 -0.002 0.000 0.314 200 F C -1.464 174.438 175.800 0.170 0.000 1.069 200 F CA -2.043 55.973 58.000 0.026 0.000 0.931 200 F CB 1.177 39.934 39.000 -0.405 0.000 1.260 200 F HN 0.214 nan 8.300 nan 0.000 0.465 201 I N 3.426 124.246 120.570 0.416 0.000 2.582 201 I HA 0.512 4.680 4.170 -0.002 0.000 0.292 201 I C -1.069 175.219 176.117 0.285 0.000 1.066 201 I CA -0.824 60.658 61.300 0.304 0.000 1.053 201 I CB 2.445 40.578 38.000 0.222 0.000 1.241 201 I HN 0.591 nan 8.210 nan 0.000 0.421 202 I N 4.897 125.600 120.570 0.222 0.000 2.468 202 I HA 0.332 4.501 4.170 -0.002 0.000 0.285 202 I C -0.748 175.375 176.117 0.010 0.000 1.039 202 I CA -0.469 60.883 61.300 0.088 0.000 1.074 202 I CB 1.964 40.014 38.000 0.083 0.000 1.228 202 I HN 0.530 nan 8.210 nan 0.000 0.436 203 E N 5.809 125.967 120.200 -0.070 0.000 2.158 203 E HA 0.512 4.861 4.350 -0.002 0.000 0.271 203 E C -1.357 175.180 176.600 -0.104 0.000 0.911 203 E CA -0.565 55.836 56.400 0.001 0.000 0.767 203 E CB 1.938 31.664 29.700 0.044 0.000 1.120 203 E HN 0.279 nan 8.360 nan 0.000 0.405 204 F N 1.710 121.801 119.950 0.235 0.000 2.425 204 F HA 0.148 4.673 4.527 -0.003 0.000 0.331 204 F C 1.194 177.067 175.800 0.121 0.000 1.085 204 F CA -0.822 57.326 58.000 0.246 0.000 1.028 204 F CB 1.027 40.288 39.000 0.435 0.000 1.177 204 F HN 0.434 nan 8.300 nan 0.000 0.487 205 D N 0.829 121.398 120.400 0.281 0.000 2.460 205 D HA 0.054 4.693 4.640 -0.002 0.000 0.229 205 D C -0.202 176.141 176.300 0.072 0.000 1.170 205 D CA 0.071 54.149 54.000 0.130 0.000 0.827 205 D CB 0.077 40.928 40.800 0.085 0.000 0.973 205 D HN 0.193 nan 8.370 nan 0.000 0.496 206 K N 1.004 121.459 120.400 0.092 0.000 2.553 206 K HA 0.349 4.668 4.320 -0.002 0.000 0.250 206 K C -3.190 173.389 176.600 -0.035 0.000 0.953 206 K CA -1.753 54.495 56.287 -0.066 0.000 0.800 206 K CB 2.598 34.909 32.500 -0.315 0.000 1.243 206 K HN -0.147 nan 8.250 nan 0.000 0.435 207 P HA 0.154 nan 4.420 nan 0.000 0.271 207 P C -0.649 176.697 177.300 0.078 0.000 1.216 207 P CA -0.191 62.817 63.100 -0.152 0.000 0.776 207 P CB 0.152 31.796 31.700 -0.093 0.000 0.881 208 F N 0.531 120.559 119.950 0.129 0.000 2.467 208 F HA 0.169 4.695 4.527 -0.002 0.000 0.362 208 F C 1.836 177.685 175.800 0.081 0.000 1.090 208 F CA -0.022 58.041 58.000 0.105 0.000 1.202 208 F CB -0.572 38.436 39.000 0.014 0.000 1.113 208 F HN 0.214 nan 8.300 nan 0.000 0.541 209 T N 1.936 116.660 114.554 0.283 0.000 3.057 209 T HA -0.009 4.340 4.350 -0.002 0.000 0.254 209 T C -0.701 174.115 174.700 0.194 0.000 1.094 209 T CA 0.721 62.928 62.100 0.179 0.000 1.088 209 T CB -0.290 68.661 68.868 0.138 0.000 0.934 209 T HN 0.472 nan 8.240 nan 0.000 0.497 210 Y N 2.327 122.648 120.300 0.035 0.000 2.492 210 Y HA 0.539 5.088 4.550 -0.002 0.000 0.346 210 Y C -1.503 174.376 175.900 -0.037 0.000 0.997 210 Y CA -1.569 56.541 58.100 0.016 0.000 1.025 210 Y CB 1.179 39.669 38.460 0.049 0.000 1.263 210 Y HN -0.040 nan 8.280 nan 0.000 0.454 211 K N 4.316 124.357 120.400 -0.598 0.000 2.543 211 K HA 0.968 5.287 4.320 -0.002 0.000 0.255 211 K C -2.125 174.128 176.600 -0.579 0.000 0.934 211 K CA -1.035 54.993 56.287 -0.432 0.000 0.810 211 K CB 2.158 34.544 32.500 -0.189 0.000 1.315 211 K HN 0.834 nan 8.250 nan 0.000 0.433 212 A N 1.221 123.827 122.820 -0.356 0.000 2.566 212 A HA 0.676 4.995 4.320 -0.002 0.000 0.297 212 A C -0.741 176.741 177.584 -0.170 0.000 1.059 212 A CA -0.664 51.216 52.037 -0.262 0.000 0.691 212 A CB 1.616 20.488 19.000 -0.214 0.000 1.282 212 A HN 0.849 nan 8.150 nan 0.000 0.401 213 T N -1.202 113.252 114.554 -0.167 0.000 2.944 213 T HA 0.774 5.123 4.350 -0.002 0.000 0.284 213 T C -0.355 174.217 174.700 -0.214 0.000 1.010 213 T CA -0.672 61.323 62.100 -0.174 0.000 1.025 213 T CB 1.370 70.139 68.868 -0.165 0.000 1.079 213 T HN 1.051 nan 8.240 nan 0.000 0.516 214 V N 1.539 121.275 119.914 -0.297 0.000 2.604 214 V HA 0.628 4.746 4.120 -0.002 0.000 0.305 214 V C -0.367 175.504 176.094 -0.372 0.000 1.043 214 V CA -0.768 61.275 62.300 -0.428 0.000 0.888 214 V CB 1.593 32.889 31.823 -0.879 0.000 0.995 214 V HN 1.056 nan 8.190 nan 0.000 0.429 215 E N 4.442 124.469 120.200 -0.289 0.000 2.402 215 E HA 0.282 4.631 4.350 -0.002 0.000 0.244 215 E C -0.374 176.129 176.600 -0.163 0.000 0.945 215 E CA -0.493 55.793 56.400 -0.191 0.000 0.774 215 E CB 0.655 30.282 29.700 -0.123 0.000 1.296 215 E HN 0.846 nan 8.360 nan 0.000 0.414 216 N N 3.357 121.959 118.700 -0.162 0.000 2.696 216 N HA -0.270 4.469 4.740 -0.002 0.000 0.256 216 N C 0.729 176.165 175.510 -0.123 0.000 1.031 216 N CA 0.507 53.499 53.050 -0.096 0.000 0.730 216 N CB -0.946 37.525 38.487 -0.026 0.000 0.894 216 N HN 0.909 nan 8.380 nan 0.000 0.544 217 G N -0.865 107.804 108.800 -0.218 0.000 2.304 217 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.252 217 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.252 217 G C 0.091 174.906 174.900 -0.141 0.000 1.014 217 G CA 0.427 45.442 45.100 -0.141 0.000 0.619 217 G HN 0.513 nan 8.290 nan 0.000 0.525 218 N N 0.754 119.364 118.700 -0.151 0.000 2.458 218 N HA 0.478 5.216 4.740 -0.002 0.000 0.270 218 N C -0.165 175.251 175.510 -0.156 0.000 1.102 218 N CA -0.368 52.609 53.050 -0.123 0.000 0.967 218 N CB 1.331 39.761 38.487 -0.096 0.000 1.078 218 N HN 0.243 nan 8.380 nan 0.000 0.471 219 L N 2.903 124.055 121.223 -0.119 0.000 2.319 219 L HA 0.199 4.538 4.340 -0.002 0.000 0.280 219 L C -0.189 176.621 176.870 -0.099 0.000 1.099 219 L CA 0.129 54.901 54.840 -0.113 0.000 0.828 219 L CB 0.173 42.191 42.059 -0.068 0.000 1.150 219 L HN 0.451 nan 8.230 nan 0.000 0.442 220 Q N 4.763 124.492 119.800 -0.118 0.000 2.394 220 Q HA 0.267 4.605 4.340 -0.002 0.000 0.261 220 Q C -0.717 175.202 176.000 -0.136 0.000 1.023 220 Q CA -0.448 55.290 55.803 -0.109 0.000 0.720 220 Q CB 1.709 30.383 28.738 -0.106 0.000 1.241 220 Q HN 0.574 nan 8.270 nan 0.000 0.483 221 E N 2.681 122.797 120.200 -0.140 0.000 2.376 221 E HA -0.044 4.305 4.350 -0.002 0.000 0.266 221 E C -0.053 176.436 176.600 -0.184 0.000 1.009 221 E CA 0.201 56.467 56.400 -0.224 0.000 0.902 221 E CB 0.329 29.899 29.700 -0.217 0.000 0.972 221 E HN 0.497 nan 8.360 nan 0.000 0.439 222 N N 1.480 120.052 118.700 -0.213 0.000 2.909 222 N HA -0.173 4.566 4.740 -0.002 0.000 0.242 222 N C -1.076 174.373 175.510 -0.102 0.000 0.975 222 N CA 0.885 53.850 53.050 -0.142 0.000 0.921 222 N CB -1.206 37.214 38.487 -0.113 0.000 1.112 222 N HN 0.206 nan 8.380 nan 0.000 0.581 223 V N 1.068 120.917 119.914 -0.109 0.000 2.408 223 V HA 0.448 4.566 4.120 -0.002 0.000 0.267 223 V C 1.672 177.711 176.094 -0.092 0.000 1.047 223 V CA 0.420 62.667 62.300 -0.087 0.000 0.937 223 V CB 1.220 32.991 31.823 -0.086 0.000 0.999 223 V HN 0.355 nan 8.190 nan 0.000 0.472 224 A N 4.286 127.064 122.820 -0.070 0.000 2.014 224 A HA 0.043 4.362 4.320 -0.002 0.000 0.218 224 A C 0.909 178.436 177.584 -0.094 0.000 1.163 224 A CA 0.915 52.911 52.037 -0.067 0.000 0.652 224 A CB 0.027 19.005 19.000 -0.038 0.000 0.808 224 A HN 0.815 nan 8.150 nan 0.000 0.449 225 E N -0.510 119.634 120.200 -0.094 0.000 2.335 225 E HA 0.393 4.742 4.350 -0.002 0.000 0.280 225 E C -1.767 174.771 176.600 -0.102 0.000 0.918 225 E CA -0.667 55.662 56.400 -0.118 0.000 0.765 225 E CB 0.926 30.611 29.700 -0.026 0.000 1.218 225 E HN 0.176 nan 8.360 nan 0.000 0.425 226 Q N 2.034 121.735 119.800 -0.165 0.000 2.305 226 Q HA 0.369 4.708 4.340 -0.002 0.000 0.271 226 Q C -1.354 174.643 176.000 -0.005 0.000 1.046 226 Q CA -0.656 55.093 55.803 -0.089 0.000 0.798 226 Q CB 2.447 31.108 28.738 -0.127 0.000 1.286 226 Q HN 0.523 nan 8.270 nan 0.000 0.435 227 T N 1.986 116.597 114.554 0.095 0.000 2.912 227 T HA 0.577 4.926 4.350 -0.002 0.000 0.326 227 T C -0.377 174.372 174.700 0.081 0.000 1.080 227 T CA -0.200 61.992 62.100 0.152 0.000 1.000 227 T CB 0.995 69.971 68.868 0.180 0.000 1.008 227 T HN 0.580 nan 8.240 nan 0.000 0.473 228 T N 1.088 115.682 114.554 0.066 0.000 2.693 228 T HA 0.266 4.615 4.350 -0.002 0.000 0.304 228 T C 0.582 175.335 174.700 0.089 0.000 1.471 228 T CA -0.409 61.727 62.100 0.061 0.000 0.993 228 T CB 1.632 70.516 68.868 0.028 0.000 1.554 228 T HN 0.421 nan 8.240 nan 0.000 0.496 229 D N 0.174 120.631 120.400 0.094 0.000 2.116 229 D HA -0.126 4.512 4.640 -0.002 0.000 0.193 229 D C 0.695 177.097 176.300 0.169 0.000 0.998 229 D CA 1.801 55.872 54.000 0.118 0.000 0.836 229 D CB -0.034 40.830 40.800 0.106 0.000 0.951 229 D HN 0.574 nan 8.370 nan 0.000 0.449 230 H N -0.852 118.246 119.070 0.047 0.000 2.716 230 H HA 0.577 5.132 4.556 -0.002 0.000 0.260 230 H C -1.201 174.123 175.328 -0.006 0.000 1.280 230 H CA -0.852 55.235 56.048 0.064 0.000 1.506 230 H CB 0.572 30.378 29.762 0.072 0.000 1.514 230 H HN 0.176 nan 8.280 nan 0.000 0.502 231 A N 3.085 126.037 122.820 0.220 0.000 2.322 231 A HA 0.705 5.024 4.320 -0.002 0.000 0.269 231 A C 0.341 177.945 177.584 0.034 0.000 1.094 231 A CA 0.258 52.310 52.037 0.024 0.000 0.807 231 A CB 0.851 19.833 19.000 -0.030 0.000 1.047 231 A HN 0.748 nan 8.150 nan 0.000 0.487 232 G N -1.322 107.365 108.800 -0.188 0.000 2.660 232 G HA2 0.773 4.732 3.960 -0.002 0.000 0.290 232 G HA3 0.773 4.732 3.960 -0.002 0.000 0.290 232 G C -1.045 173.780 174.900 -0.125 0.000 1.432 232 G CA 0.113 45.134 45.100 -0.130 0.000 0.807 232 G HN 1.731 nan 8.290 nan 0.000 0.485 233 A N -0.217 122.627 122.820 0.040 0.000 2.475 233 A HA 0.865 5.184 4.320 -0.002 0.000 0.301 233 A C -1.129 176.481 177.584 0.043 0.000 1.059 233 A CA -0.602 51.428 52.037 -0.011 0.000 0.710 233 A CB 1.325 20.320 19.000 -0.009 0.000 1.288 233 A HN 0.783 nan 8.150 nan 0.000 0.408 234 I N 2.213 122.776 120.570 -0.011 0.000 2.499 234 I HA 0.483 4.652 4.170 -0.002 0.000 0.288 234 I C -0.996 175.107 176.117 -0.022 0.000 1.048 234 I CA -0.664 60.640 61.300 0.007 0.000 1.062 234 I CB 1.864 39.883 38.000 0.031 0.000 1.238 234 I HN 0.687 nan 8.210 nan 0.000 0.426 235 I N 2.650 123.110 120.570 -0.182 0.000 2.740 235 I HA 1.057 5.226 4.170 -0.002 0.000 0.303 235 I C -0.032 175.856 176.117 -0.382 0.000 1.044 235 I CA -0.303 60.783 61.300 -0.356 0.000 1.064 235 I CB 2.058 39.387 38.000 -1.118 0.000 1.249 235 I HN 0.554 nan 8.210 nan 0.000 0.433 236 G N 2.416 110.976 108.800 -0.401 0.000 2.727 236 G HA2 0.883 4.842 3.960 -0.002 0.000 0.289 236 G HA3 0.883 4.842 3.960 -0.002 0.000 0.289 236 G C -1.469 172.886 174.900 -0.908 0.000 1.418 236 G CA -0.854 43.683 45.100 -0.939 0.000 0.818 236 G HN 0.961 nan 8.290 nan 0.000 0.486 237 F N -3.296 116.445 119.950 -0.348 0.000 2.900 237 F HA 0.743 5.271 4.527 0.002 0.000 0.321 237 F C -0.018 175.575 175.800 -0.345 0.000 1.160 237 F CA -1.273 56.576 58.000 -0.251 0.000 0.890 237 F CB 0.621 39.511 39.000 -0.185 0.000 1.334 237 F HN 0.807 nan 8.300 nan 0.000 0.459 238 K N 0.024 120.440 120.400 0.027 0.000 2.174 238 K HA 0.752 5.071 4.320 -0.002 0.000 0.275 238 K C -0.404 176.145 176.600 -0.084 0.000 1.015 238 K CA -0.047 56.186 56.287 -0.090 0.000 0.933 238 K CB 0.687 33.128 32.500 -0.098 0.000 1.025 238 K HN 1.031 nan 8.250 nan 0.000 0.463 239 T N -0.652 113.841 114.554 -0.102 0.000 2.861 239 T HA 0.615 4.963 4.350 -0.002 0.000 0.287 239 T C -0.186 174.499 174.700 -0.025 0.000 1.003 239 T CA -0.890 61.156 62.100 -0.089 0.000 0.977 239 T CB 1.042 69.846 68.868 -0.106 0.000 0.996 239 T HN 0.594 nan 8.240 nan 0.000 0.448 240 R N 1.108 121.601 120.500 -0.012 0.000 2.560 240 R HA 0.372 4.711 4.340 -0.002 0.000 0.270 240 R C 0.396 176.728 176.300 0.053 0.000 1.074 240 R CA -0.978 55.130 56.100 0.013 0.000 1.140 240 R CB 0.745 31.048 30.300 0.004 0.000 1.073 240 R HN 0.729 nan 8.270 nan 0.000 0.527 241 K N 0.730 121.163 120.400 0.056 0.000 2.484 241 K HA -0.054 4.265 4.320 -0.002 0.000 0.280 241 K C 0.626 177.276 176.600 0.084 0.000 1.013 241 K CA 1.150 57.485 56.287 0.079 0.000 1.029 241 K CB 0.134 32.672 32.500 0.062 0.000 0.902 241 K HN 0.759 nan 8.250 nan 0.000 0.481 242 G N 2.542 111.411 108.800 0.114 0.000 2.184 242 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.264 242 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.264 242 G C -0.012 174.957 174.900 0.115 0.000 0.975 242 G CA 0.516 45.680 45.100 0.108 0.000 0.642 242 G HN 0.788 nan 8.290 nan 0.000 0.536 243 E N 0.750 121.027 120.200 0.127 0.000 2.415 243 E HA 0.320 4.669 4.350 -0.002 0.000 0.263 243 E C 0.403 177.112 176.600 0.182 0.000 0.995 243 E CA 0.133 56.599 56.400 0.111 0.000 0.915 243 E CB 0.178 29.912 29.700 0.057 0.000 0.951 243 E HN 0.537 nan 8.360 nan 0.000 0.449 244 Q N 2.469 122.348 119.800 0.132 0.000 2.271 244 Q HA 0.406 4.745 4.340 -0.002 0.000 0.258 244 Q C -1.182 174.918 176.000 0.168 0.000 0.936 244 Q CA -0.814 55.088 55.803 0.166 0.000 0.909 244 Q CB 2.253 31.051 28.738 0.100 0.000 1.253 244 Q HN 0.316 nan 8.270 nan 0.000 0.440 245 V N 3.315 123.407 119.914 0.297 0.000 2.448 245 V HA 0.331 4.449 4.120 -0.002 0.000 0.295 245 V C -0.315 175.963 176.094 0.307 0.000 1.025 245 V CA -0.913 61.572 62.300 0.308 0.000 0.859 245 V CB 1.589 33.699 31.823 0.480 0.000 0.988 245 V HN 0.759 nan 8.190 nan 0.000 0.431 246 N N 2.847 121.670 118.700 0.206 0.000 2.456 246 N HA 0.737 5.476 4.740 -0.002 0.000 0.296 246 N C -0.509 175.086 175.510 0.140 0.000 1.102 246 N CA -0.327 52.784 53.050 0.101 0.000 0.924 246 N CB 2.519 41.029 38.487 0.038 0.000 1.186 246 N HN 0.780 nan 8.380 nan 0.000 0.492 247 A N 2.205 125.032 122.820 0.012 0.000 2.335 247 A HA 0.454 4.773 4.320 -0.002 0.000 0.304 247 A C -0.306 177.226 177.584 -0.086 0.000 1.118 247 A CA -0.713 51.246 52.037 -0.130 0.000 0.757 247 A CB 0.862 19.723 19.000 -0.232 0.000 1.188 247 A HN 0.603 nan 8.150 nan 0.000 0.460 248 R N 1.774 122.223 120.500 -0.085 0.000 2.254 248 R HA 0.634 4.973 4.340 -0.002 0.000 0.318 248 R C -0.855 175.451 176.300 0.011 0.000 1.031 248 R CA 0.129 56.213 56.100 -0.025 0.000 0.905 248 R CB 0.921 31.221 30.300 -0.000 0.000 1.050 248 R HN 0.680 nan 8.270 nan 0.000 0.456 249 I N 1.567 122.172 120.570 0.059 0.000 2.730 249 I HA 0.700 4.869 4.170 -0.002 0.000 0.298 249 I C -0.475 175.785 176.117 0.238 0.000 1.089 249 I CA -0.902 60.502 61.300 0.174 0.000 1.041 249 I CB 2.257 40.394 38.000 0.228 0.000 1.235 249 I HN 0.663 nan 8.210 nan 0.000 0.423 250 A N 3.350 126.363 122.820 0.321 0.000 2.609 250 A HA 0.906 5.225 4.320 -0.002 0.000 0.291 250 A C -0.975 176.821 177.584 0.353 0.000 1.096 250 A CA -0.448 51.777 52.037 0.313 0.000 0.684 250 A CB 2.061 21.183 19.000 0.203 0.000 1.282 250 A HN 0.764 nan 8.150 nan 0.000 0.412 251 S N -0.439 115.422 115.700 0.269 0.000 2.638 251 S HA 0.911 5.379 4.470 -0.002 0.000 0.274 251 S C -0.571 174.030 174.600 0.001 0.000 1.157 251 S CA -0.070 58.235 58.200 0.175 0.000 0.826 251 S CB 1.557 64.891 63.200 0.222 0.000 1.139 251 S HN 1.971 nan 8.310 nan 0.000 0.474 252 S N -0.882 114.750 115.700 -0.113 0.000 2.618 252 S HA 0.701 5.170 4.470 -0.002 0.000 0.277 252 S C -1.206 173.187 174.600 -0.345 0.000 1.138 252 S CA -0.721 57.376 58.200 -0.173 0.000 0.844 252 S CB 0.896 64.065 63.200 -0.051 0.000 1.127 252 S HN 0.635 nan 8.310 nan 0.000 0.474 253 F N 1.597 121.485 119.950 -0.103 0.000 2.693 253 F HA 0.454 4.980 4.527 -0.001 0.000 0.303 253 F C 1.135 176.816 175.800 -0.199 0.000 1.097 253 F CA 0.024 57.877 58.000 -0.246 0.000 1.330 253 F CB 0.157 38.982 39.000 -0.292 0.000 1.067 253 F HN 0.382 nan 8.300 nan 0.000 0.565 254 I N -1.717 118.891 120.570 0.064 0.000 3.393 254 I HA 0.112 4.281 4.170 -0.002 0.000 0.250 254 I C 0.655 176.575 176.117 -0.328 0.000 1.122 254 I CA 0.285 61.574 61.300 -0.017 0.000 1.484 254 I CB 0.272 38.274 38.000 0.003 0.000 1.468 254 I HN 0.012 nan 8.210 nan 0.000 0.461 255 S N -1.503 113.849 115.700 -0.579 0.000 2.615 255 S HA 0.340 4.809 4.470 -0.002 0.000 0.268 255 S C -0.060 174.082 174.600 -0.764 0.000 1.146 255 S CA -0.674 56.891 58.200 -1.058 0.000 0.818 255 S CB 0.767 63.671 63.200 -0.494 0.000 1.111 255 S HN 0.035 nan 8.310 nan 0.000 0.465 256 F N 1.234 120.851 119.950 -0.555 0.000 2.146 256 F HA 0.119 4.645 4.527 -0.002 0.000 0.298 256 F C 2.698 178.421 175.800 -0.128 0.000 1.096 256 F CA 1.722 59.594 58.000 -0.212 0.000 1.275 256 F CB -0.388 38.536 39.000 -0.127 0.000 1.008 256 F HN 0.857 nan 8.300 nan 0.000 0.480 257 E N 0.016 120.238 120.200 0.035 0.000 2.097 257 E HA -0.323 4.026 4.350 -0.002 0.000 0.196 257 E C 2.175 178.779 176.600 0.007 0.000 1.000 257 E CA 1.556 57.967 56.400 0.018 0.000 0.804 257 E CB -0.088 29.603 29.700 -0.016 0.000 0.740 257 E HN 0.299 nan 8.360 nan 0.000 0.454 258 Q N 0.257 120.033 119.800 -0.040 0.000 2.123 258 Q HA -0.045 4.294 4.340 -0.002 0.000 0.199 258 Q C 1.778 177.788 176.000 0.017 0.000 0.966 258 Q CA 1.694 57.486 55.803 -0.018 0.000 0.845 258 Q CB -0.360 28.351 28.738 -0.045 0.000 0.907 258 Q HN 0.290 nan 8.270 nan 0.000 0.439 259 A N 0.338 123.170 122.820 0.021 0.000 1.908 259 A HA -0.092 4.227 4.320 -0.002 0.000 0.218 259 A C 2.278 179.924 177.584 0.104 0.000 1.181 259 A CA 1.927 54.012 52.037 0.080 0.000 0.627 259 A CB -1.149 17.931 19.000 0.133 0.000 0.818 259 A HN 0.507 nan 8.150 nan 0.000 0.445 260 A N -0.339 122.540 122.820 0.099 0.000 1.930 260 A HA 0.204 4.523 4.320 -0.002 0.000 0.217 260 A C 2.459 180.085 177.584 0.070 0.000 1.175 260 A CA 1.923 54.013 52.037 0.089 0.000 0.627 260 A CB -0.859 18.186 19.000 0.076 0.000 0.815 260 A HN 1.010 nan 8.150 nan 0.000 0.443 261 A N 0.422 123.277 122.820 0.058 0.000 1.898 261 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 261 A C 1.853 179.474 177.584 0.063 0.000 1.181 261 A CA 1.715 53.784 52.037 0.053 0.000 0.620 261 A CB -0.612 18.414 19.000 0.044 0.000 0.819 261 A HN 0.517 nan 8.150 nan 0.000 0.442 262 N N -0.622 118.121 118.700 0.070 0.000 2.205 262 N HA -0.181 4.558 4.740 -0.002 0.000 0.186 262 N C 1.482 177.045 175.510 0.089 0.000 1.015 262 N CA 1.731 54.830 53.050 0.081 0.000 0.862 262 N CB -0.520 38.020 38.487 0.088 0.000 0.986 262 N HN 0.533 nan 8.380 nan 0.000 0.429 263 M N 0.921 120.576 119.600 0.092 0.000 2.346 263 M HA -0.088 4.391 4.480 -0.002 0.000 0.263 263 M C 0.834 177.176 176.300 0.069 0.000 1.064 263 M CA 1.444 56.797 55.300 0.089 0.000 1.083 263 M CB -0.400 32.253 32.600 0.089 0.000 1.399 263 M HN 0.149 nan 8.290 nan 0.000 0.435 264 N N -0.361 118.376 118.700 0.063 0.000 2.512 264 N HA -0.113 4.626 4.740 -0.002 0.000 0.183 264 N C 1.066 176.607 175.510 0.052 0.000 1.073 264 N CA 0.812 53.894 53.050 0.053 0.000 0.911 264 N CB -0.067 38.449 38.487 0.049 0.000 0.964 264 N HN 0.557 nan 8.380 nan 0.000 0.447 265 E N 0.724 120.961 120.200 0.061 0.000 2.204 265 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 265 E C 1.491 178.121 176.600 0.049 0.000 0.990 265 E CA 0.684 57.121 56.400 0.060 0.000 0.821 265 E CB -0.016 29.728 29.700 0.073 0.000 0.750 265 E HN 0.467 nan 8.360 nan 0.000 0.477 266 L N -0.075 121.175 121.223 0.044 0.000 2.313 266 L HA 0.015 4.354 4.340 -0.002 0.000 0.214 266 L C 1.663 178.547 176.870 0.025 0.000 1.119 266 L CA 0.405 55.262 54.840 0.029 0.000 0.809 266 L CB -0.983 41.089 42.059 0.022 0.000 0.933 266 L HN 0.245 nan 8.230 nan 0.000 0.449 267 G N 0.868 109.686 108.800 0.029 0.000 2.611 267 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.301 267 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.301 267 G C 0.549 175.461 174.900 0.020 0.000 1.233 267 G CA 0.382 45.498 45.100 0.025 0.000 0.993 267 G HN 0.210 nan 8.290 nan 0.000 0.553 268 K N 1.732 122.141 120.400 0.015 0.000 2.514 268 K HA 0.269 4.588 4.320 -0.002 0.000 0.207 268 K C 0.017 176.622 176.600 0.007 0.000 1.035 268 K CA -0.154 56.140 56.287 0.012 0.000 1.113 268 K CB 0.179 32.686 32.500 0.011 0.000 0.846 268 K HN 0.494 nan 8.250 nan 0.000 0.491 269 D N 2.157 122.561 120.400 0.006 0.000 2.382 269 D HA -0.009 4.630 4.640 -0.002 0.000 0.240 269 D C 0.579 176.877 176.300 -0.004 0.000 1.146 269 D CA 0.209 54.210 54.000 0.002 0.000 0.897 269 D CB 0.640 41.442 40.800 0.004 0.000 1.197 269 D HN 0.192 nan 8.370 nan 0.000 0.432 270 N N 0.462 119.158 118.700 -0.006 0.000 2.491 270 N HA 0.155 4.894 4.740 -0.002 0.000 0.279 270 N C 1.094 176.598 175.510 -0.010 0.000 1.236 270 N CA -0.619 52.425 53.050 -0.009 0.000 0.982 270 N CB 0.629 39.112 38.487 -0.007 0.000 1.194 270 N HN 0.108 nan 8.380 nan 0.000 0.582 271 I N -0.115 120.449 120.570 -0.010 0.000 2.118 271 I HA -0.253 3.915 4.170 -0.002 0.000 0.241 271 I C 1.768 177.894 176.117 0.015 0.000 1.070 271 I CA 1.739 63.046 61.300 0.011 0.000 1.327 271 I CB -1.238 36.784 38.000 0.036 0.000 1.034 271 I HN 0.579 nan 8.210 nan 0.000 0.405 272 E N 0.757 120.949 120.200 -0.014 0.000 2.058 272 E HA -0.235 4.113 4.350 -0.002 0.000 0.194 272 E C 2.251 178.831 176.600 -0.033 0.000 0.997 272 E CA 1.359 57.733 56.400 -0.044 0.000 0.801 272 E CB -0.340 29.331 29.700 -0.049 0.000 0.746 272 E HN 0.567 nan 8.360 nan 0.000 0.450 273 Q N -0.182 119.606 119.800 -0.020 0.000 2.119 273 Q HA -0.057 4.281 4.340 -0.002 0.000 0.201 273 Q C 2.309 178.307 176.000 -0.004 0.000 0.972 273 Q CA 0.925 56.718 55.803 -0.017 0.000 0.847 273 Q CB -0.120 28.611 28.738 -0.011 0.000 0.903 273 Q HN 0.268 nan 8.270 nan 0.000 0.433 274 L N 0.324 121.554 121.223 0.011 0.000 2.056 274 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 274 L C 2.576 179.489 176.870 0.071 0.000 1.078 274 L CA 0.865 55.725 54.840 0.033 0.000 0.749 274 L CB -0.655 41.418 42.059 0.023 0.000 0.901 274 L HN 0.223 nan 8.230 nan 0.000 0.433 275 A N -0.248 122.631 122.820 0.099 0.000 1.892 275 A HA -0.337 3.982 4.320 -0.002 0.000 0.218 275 A C 2.212 179.803 177.584 0.011 0.000 1.188 275 A CA 2.215 54.371 52.037 0.198 0.000 0.631 275 A CB -0.665 18.418 19.000 0.139 0.000 0.822 275 A HN 0.410 nan 8.150 nan 0.000 0.447 276 Q N 0.047 119.810 119.800 -0.062 0.000 2.096 276 Q HA -0.153 4.186 4.340 -0.002 0.000 0.204 276 Q C 1.925 177.861 176.000 -0.107 0.000 0.982 276 Q CA 2.280 58.005 55.803 -0.130 0.000 0.850 276 Q CB -0.302 28.381 28.738 -0.091 0.000 0.901 276 Q HN 0.714 nan 8.270 nan 0.000 0.422 277 K N -1.269 119.108 120.400 -0.038 0.000 2.097 277 K HA -0.019 4.300 4.320 -0.002 0.000 0.205 277 K C 1.999 178.605 176.600 0.010 0.000 1.050 277 K CA 1.012 57.293 56.287 -0.011 0.000 0.938 277 K CB -0.350 32.158 32.500 0.013 0.000 0.718 277 K HN 0.374 nan 8.250 nan 0.000 0.442 278 G N 1.889 110.724 108.800 0.058 0.000 2.402 278 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.216 278 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.216 278 G C 1.460 176.446 174.900 0.143 0.000 1.162 278 G CA 0.629 45.836 45.100 0.178 0.000 0.777 278 G HN 0.208 nan 8.290 nan 0.000 0.539 279 K N 0.246 120.491 120.400 -0.258 0.000 2.026 279 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 279 K C 2.066 178.595 176.600 -0.119 0.000 1.048 279 K CA 1.627 57.596 56.287 -0.530 0.000 0.929 279 K CB -0.142 31.761 32.500 -0.994 0.000 0.713 279 K HN 0.098 nan 8.250 nan 0.000 0.439 280 D N 0.343 120.685 120.400 -0.097 0.000 2.123 280 D HA -0.169 4.470 4.640 -0.002 0.000 0.196 280 D C 1.760 178.078 176.300 0.030 0.000 0.992 280 D CA 1.446 55.432 54.000 -0.022 0.000 0.833 280 D CB -0.281 40.502 40.800 -0.028 0.000 0.954 280 D HN 0.372 nan 8.370 nan 0.000 0.455 281 A N -0.095 122.736 122.820 0.018 0.000 1.902 281 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 281 A C 2.193 179.735 177.584 -0.070 0.000 1.181 281 A CA 1.219 53.232 52.037 -0.040 0.000 0.623 281 A CB -1.138 17.802 19.000 -0.099 0.000 0.818 281 A HN 0.305 nan 8.150 nan 0.000 0.443 282 W N -0.088 121.234 121.300 0.037 0.000 2.409 282 W HA -0.043 4.615 4.660 -0.003 0.000 0.299 282 W C 2.224 178.795 176.519 0.087 0.000 1.203 282 W CA 1.236 58.615 57.345 0.056 0.000 1.298 282 W CB -0.355 29.157 29.460 0.086 0.000 1.127 282 W HN 0.413 nan 8.180 nan 0.000 0.528 283 N N 0.026 118.919 118.700 0.321 0.000 2.223 283 N HA -0.271 4.468 4.740 -0.002 0.000 0.185 283 N C 1.677 177.344 175.510 0.263 0.000 1.016 283 N CA 1.400 54.647 53.050 0.329 0.000 0.863 283 N CB -0.254 38.385 38.487 0.253 0.000 0.983 283 N HN 0.175 nan 8.380 nan 0.000 0.429 284 Q N 1.101 121.003 119.800 0.169 0.000 2.124 284 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 284 Q C 1.780 177.861 176.000 0.136 0.000 0.977 284 Q CA 1.787 57.664 55.803 0.123 0.000 0.850 284 Q CB 0.002 28.789 28.738 0.081 0.000 0.901 284 Q HN 0.364 nan 8.270 nan 0.000 0.429 285 V N -2.499 117.506 119.914 0.153 0.000 2.685 285 V HA 0.061 4.180 4.120 -0.002 0.000 0.244 285 V C 2.206 178.455 176.094 0.258 0.000 1.054 285 V CA 0.785 63.227 62.300 0.236 0.000 1.076 285 V CB -0.697 31.167 31.823 0.069 0.000 0.725 285 V HN 0.321 nan 8.190 nan 0.000 0.467 286 L N 1.694 123.056 121.223 0.230 0.000 2.131 286 L HA 0.035 4.374 4.340 -0.002 0.000 0.210 286 L C 2.699 179.458 176.870 -0.184 0.000 1.092 286 L CA 1.684 56.634 54.840 0.184 0.000 0.759 286 L CB -1.060 41.165 42.059 0.276 0.000 0.903 286 L HN 0.521 nan 8.230 nan 0.000 0.435 287 G N -0.536 108.068 108.800 -0.327 0.000 2.559 287 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.216 287 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.216 287 G C 1.535 176.192 174.900 -0.405 0.000 1.126 287 G CA 0.071 44.633 45.100 -0.897 0.000 0.778 287 G HN 0.139 nan 8.290 nan 0.000 0.543 288 K N 0.066 120.386 120.400 -0.132 0.000 2.442 288 K HA 0.092 4.411 4.320 -0.002 0.000 0.198 288 K C 0.551 177.078 176.600 -0.121 0.000 1.042 288 K CA 0.438 56.694 56.287 -0.051 0.000 0.958 288 K CB 0.160 32.613 32.500 -0.077 0.000 0.766 288 K HN 0.378 nan 8.250 nan 0.000 0.474 289 I N 1.913 122.392 120.570 -0.152 0.000 2.521 289 I HA 0.141 4.310 4.170 -0.002 0.000 0.277 289 I C -0.731 175.284 176.117 -0.171 0.000 1.054 289 I CA -0.416 60.801 61.300 -0.138 0.000 1.117 289 I CB 1.485 39.495 38.000 0.018 0.000 1.217 289 I HN -0.132 nan 8.210 nan 0.000 0.469 290 E N 5.581 125.662 120.200 -0.200 0.000 2.227 290 E HA 0.497 4.846 4.350 -0.002 0.000 0.282 290 E C -0.583 175.907 176.600 -0.184 0.000 1.015 290 E CA -0.676 55.669 56.400 -0.092 0.000 0.823 290 E CB 2.585 32.341 29.700 0.093 0.000 1.081 290 E HN 0.412 nan 8.360 nan 0.000 0.396 291 V N -0.154 119.605 119.914 -0.258 0.000 2.769 291 V HA 0.640 4.759 4.120 -0.002 0.000 0.312 291 V C -0.589 175.301 176.094 -0.341 0.000 1.061 291 V CA -0.748 61.198 62.300 -0.591 0.000 0.931 291 V CB 1.774 32.650 31.823 -1.578 0.000 1.010 291 V HN 0.717 nan 8.190 nan 0.000 0.433 292 E N 1.792 121.896 120.200 -0.159 0.000 2.446 292 E HA 0.716 5.065 4.350 -0.002 0.000 0.276 292 E C 0.163 176.916 176.600 0.255 0.000 0.969 292 E CA -0.826 55.624 56.400 0.085 0.000 0.800 292 E CB 1.892 31.625 29.700 0.055 0.000 1.341 292 E HN 1.723 nan 8.360 nan 0.000 0.460 293 G N -0.003 108.980 108.800 0.306 0.000 2.289 293 G HA2 0.000 3.959 3.960 -0.002 0.000 0.280 293 G HA3 0.000 3.959 3.960 -0.002 0.000 0.280 293 G C 0.029 175.071 174.900 0.237 0.000 1.089 293 G CA 0.046 45.280 45.100 0.223 0.000 0.939 293 G HN 0.766 nan 8.290 nan 0.000 0.499 294 G N -0.591 108.339 108.800 0.217 0.000 2.766 294 G HA2 0.797 4.756 3.960 -0.002 0.000 0.288 294 G HA3 0.797 4.756 3.960 -0.002 0.000 0.288 294 G C -0.323 174.344 174.900 -0.389 0.000 1.408 294 G CA -0.034 45.029 45.100 -0.062 0.000 0.852 294 G HN 1.043 nan 8.290 nan 0.000 0.487 295 N N -1.063 117.407 118.700 -0.384 0.000 2.434 295 N HA 0.319 5.058 4.740 -0.002 0.000 0.266 295 N C 1.182 176.410 175.510 -0.470 0.000 1.223 295 N CA -0.790 52.067 53.050 -0.321 0.000 0.972 295 N CB 1.253 39.644 38.487 -0.160 0.000 1.207 295 N HN 0.366 nan 8.380 nan 0.000 0.525 296 L N -0.137 120.972 121.223 -0.190 0.000 2.079 296 L HA -0.117 4.221 4.340 -0.002 0.000 0.210 296 L C 0.996 177.874 176.870 0.014 0.000 1.081 296 L CA 1.890 56.723 54.840 -0.012 0.000 0.752 296 L CB -0.987 41.147 42.059 0.124 0.000 0.896 296 L HN 0.596 nan 8.230 nan 0.000 0.433 297 D N -0.695 119.694 120.400 -0.018 0.000 2.123 297 D HA -0.219 4.420 4.640 -0.002 0.000 0.196 297 D C 2.178 178.501 176.300 0.038 0.000 0.992 297 D CA 1.452 55.461 54.000 0.015 0.000 0.833 297 D CB -0.081 40.713 40.800 -0.010 0.000 0.954 297 D HN 0.564 nan 8.370 nan 0.000 0.455 298 Q N -0.725 119.063 119.800 -0.020 0.000 2.079 298 Q HA -0.144 4.195 4.340 -0.002 0.000 0.200 298 Q C 2.136 178.333 176.000 0.330 0.000 0.974 298 Q CA 0.804 56.665 55.803 0.097 0.000 0.840 298 Q CB -0.167 28.514 28.738 -0.096 0.000 0.898 298 Q HN 0.368 nan 8.270 nan 0.000 0.430 299 Y N 1.005 121.423 120.300 0.196 0.000 2.128 299 Y HA -0.213 4.336 4.550 -0.002 0.000 0.284 299 Y C 2.340 178.337 175.900 0.162 0.000 1.154 299 Y CA 1.124 59.231 58.100 0.011 0.000 1.149 299 Y CB -0.558 37.569 38.460 -0.555 0.000 0.976 299 Y HN 0.041 nan 8.280 nan 0.000 0.505 300 R N -0.745 119.947 120.500 0.320 0.000 2.073 300 R HA -0.125 4.213 4.340 -0.002 0.000 0.234 300 R C 2.217 178.651 176.300 0.223 0.000 1.134 300 R CA 1.998 58.291 56.100 0.322 0.000 0.952 300 R CB -0.779 29.662 30.300 0.236 0.000 0.850 300 R HN 0.273 nan 8.270 nan 0.000 0.433 301 T N 0.911 115.545 114.554 0.134 0.000 2.720 301 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 301 T C 1.424 176.113 174.700 -0.020 0.000 1.037 301 T CA 1.480 63.546 62.100 -0.057 0.000 1.144 301 T CB -0.347 68.399 68.868 -0.203 0.000 0.864 301 T HN 0.186 nan 8.240 nan 0.000 0.444 302 F N 0.643 120.657 119.950 0.108 0.000 2.113 302 F HA -0.071 4.455 4.527 -0.002 0.000 0.297 302 F C 1.982 177.753 175.800 -0.049 0.000 1.103 302 F CA 1.098 59.178 58.000 0.134 0.000 1.248 302 F CB -0.314 38.746 39.000 0.101 0.000 0.999 302 F HN 0.104 nan 8.300 nan 0.000 0.475 303 Y N -0.086 120.413 120.300 0.332 0.000 2.395 303 Y HA -0.089 4.461 4.550 -0.001 0.000 0.293 303 Y C 2.717 178.706 175.900 0.148 0.000 1.123 303 Y CA 1.216 59.456 58.100 0.234 0.000 1.227 303 Y CB -1.008 37.694 38.460 0.403 0.000 1.012 303 Y HN -0.001 nan 8.280 nan 0.000 0.552 304 S N -1.030 114.824 115.700 0.257 0.000 2.368 304 S HA -0.217 4.251 4.470 -0.002 0.000 0.225 304 S C 2.252 176.991 174.600 0.232 0.000 1.030 304 S CA 1.409 59.741 58.200 0.220 0.000 0.999 304 S CB -0.829 62.452 63.200 0.134 0.000 0.844 304 S HN 0.530 nan 8.310 nan 0.000 0.459 305 C N 0.951 120.305 119.300 0.088 0.000 2.429 305 C HA 0.015 4.474 4.460 -0.002 0.000 0.277 305 C C 2.524 177.536 174.990 0.036 0.000 1.262 305 C CA 0.525 59.597 59.018 0.090 0.000 1.733 305 C CB -1.277 26.466 27.740 0.006 0.000 2.010 305 C HN 0.523 nan 8.230 nan 0.000 0.483 306 L N 0.454 121.629 121.223 -0.080 0.000 2.046 306 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 306 L C 2.315 179.249 176.870 0.107 0.000 1.077 306 L CA 2.072 56.882 54.840 -0.050 0.000 0.747 306 L CB -1.314 40.686 42.059 -0.099 0.000 0.896 306 L HN 0.574 nan 8.230 nan 0.000 0.432 307 Y N 0.124 120.447 120.300 0.037 0.000 2.165 307 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 307 Y C 2.359 178.258 175.900 -0.001 0.000 1.155 307 Y CA 1.615 59.704 58.100 -0.018 0.000 1.164 307 Y CB -0.332 37.986 38.460 -0.237 0.000 0.978 307 Y HN 0.070 nan 8.280 nan 0.000 0.513 308 R N 0.320 120.653 120.500 -0.278 0.000 2.285 308 R HA -0.028 4.311 4.340 -0.002 0.000 0.213 308 R C 1.715 177.954 176.300 -0.102 0.000 1.068 308 R CA 1.051 56.963 56.100 -0.313 0.000 1.004 308 R CB -0.657 29.620 30.300 -0.038 0.000 0.873 308 R HN 0.369 nan 8.270 nan 0.000 0.467 309 S N 0.330 116.004 115.700 -0.043 0.000 2.556 309 S HA 0.218 4.687 4.470 -0.002 0.000 0.216 309 S C 1.188 175.771 174.600 -0.029 0.000 0.970 309 S CA 0.037 58.251 58.200 0.022 0.000 0.912 309 S CB 0.333 63.566 63.200 0.055 0.000 0.790 309 S HN 0.185 nan 8.310 nan 0.000 0.504 310 L N 0.720 121.824 121.223 -0.199 0.000 3.202 310 L HA 0.410 4.749 4.340 -0.002 0.000 0.278 310 L C 0.692 177.022 176.870 -0.900 0.000 1.268 310 L CA 0.153 54.604 54.840 -0.648 0.000 1.034 310 L CB 0.089 41.676 42.059 -0.787 0.000 1.407 310 L HN 0.235 nan 8.230 nan 0.000 0.581 311 L N -1.346 119.669 121.223 -0.345 0.000 2.433 311 L HA 0.296 4.635 4.340 -0.002 0.000 0.200 311 L C 0.426 177.235 176.870 -0.101 0.000 1.059 311 L CA 0.478 55.145 54.840 -0.288 0.000 0.835 311 L CB 0.215 42.047 42.059 -0.380 0.000 1.076 311 L HN 0.044 nan 8.230 nan 0.000 0.481 312 F N 0.031 120.148 119.950 0.279 0.000 2.525 312 F HA 0.446 4.972 4.527 -0.002 0.000 0.346 312 F C -1.790 174.211 175.800 0.334 0.000 1.072 312 F CA -2.597 55.609 58.000 0.342 0.000 1.033 312 F CB -0.501 38.645 39.000 0.243 0.000 1.324 312 F HN -0.237 nan 8.300 nan 0.000 0.491 313 P HA -0.118 nan 4.420 nan 0.000 0.268 313 P C -0.912 176.768 177.300 0.634 0.000 1.171 313 P CA 0.171 63.619 63.100 0.580 0.000 0.761 313 P CB 0.459 32.475 31.700 0.527 0.000 0.786 314 R N 2.023 122.821 120.500 0.497 0.000 2.528 314 R HA 0.367 4.706 4.340 -0.002 0.000 0.271 314 R C -0.008 176.495 176.300 0.338 0.000 1.056 314 R CA -0.912 55.419 56.100 0.384 0.000 1.117 314 R CB 0.717 31.088 30.300 0.117 0.000 1.085 314 R HN 0.300 nan 8.270 nan 0.000 0.530 315 K N 1.345 121.795 120.400 0.083 0.000 2.448 315 K HA -0.010 4.308 4.320 -0.002 0.000 0.278 315 K C -0.541 175.997 176.600 -0.104 0.000 1.009 315 K CA 0.239 56.242 56.287 -0.473 0.000 0.995 315 K CB 0.350 32.538 32.500 -0.520 0.000 0.917 315 K HN 0.490 nan 8.250 nan 0.000 0.481 316 F N 3.871 123.659 119.950 -0.270 0.000 2.805 316 F HA 0.164 4.690 4.527 -0.002 0.000 0.317 316 F C -0.908 174.957 175.800 0.108 0.000 1.146 316 F CA -0.740 57.242 58.000 -0.031 0.000 1.265 316 F CB 0.352 39.341 39.000 -0.018 0.000 0.992 316 F HN 0.456 nan 8.300 nan 0.000 0.511 317 Y N -1.057 119.257 120.300 0.024 0.000 2.524 317 Y HA 0.807 5.356 4.550 -0.002 0.000 0.344 317 Y C -0.907 175.040 175.900 0.078 0.000 1.012 317 Y CA -1.484 56.668 58.100 0.087 0.000 1.068 317 Y CB 0.951 39.483 38.460 0.121 0.000 1.249 317 Y HN 0.043 nan 8.280 nan 0.000 0.468 318 E N 2.254 122.600 120.200 0.242 0.000 2.312 318 E HA 0.429 4.778 4.350 -0.002 0.000 0.267 318 E C -1.725 175.000 176.600 0.208 0.000 0.894 318 E CA -1.259 55.228 56.400 0.145 0.000 0.773 318 E CB 2.576 32.334 29.700 0.098 0.000 1.241 318 E HN 0.426 nan 8.360 nan 0.000 0.432 319 L N 2.958 124.276 121.223 0.158 0.000 2.305 319 L HA 0.184 4.522 4.340 -0.002 0.000 0.281 319 L C 0.224 177.148 176.870 0.090 0.000 1.085 319 L CA -0.082 54.843 54.840 0.141 0.000 0.813 319 L CB 0.304 42.444 42.059 0.135 0.000 1.157 319 L HN 0.609 nan 8.230 nan 0.000 0.436 320 D N 2.310 122.752 120.400 0.070 0.000 2.478 320 D HA 0.284 4.923 4.640 -0.002 0.000 0.274 320 D C 1.050 177.374 176.300 0.041 0.000 1.234 320 D CA 0.071 54.099 54.000 0.046 0.000 1.069 320 D CB 0.457 41.275 40.800 0.030 0.000 1.113 320 D HN 0.441 nan 8.370 nan 0.000 0.571 321 A N -0.421 122.416 122.820 0.029 0.000 1.978 321 A HA -0.192 4.127 4.320 -0.002 0.000 0.220 321 A C 1.487 179.088 177.584 0.029 0.000 1.170 321 A CA 1.277 53.330 52.037 0.027 0.000 0.636 321 A CB -0.732 18.279 19.000 0.020 0.000 0.810 321 A HN 0.562 nan 8.150 nan 0.000 0.448 322 N N -0.843 117.873 118.700 0.027 0.000 2.268 322 N HA 0.203 4.942 4.740 -0.002 0.000 0.204 322 N C 1.037 176.568 175.510 0.035 0.000 1.124 322 N CA 0.857 53.923 53.050 0.027 0.000 0.838 322 N CB 0.405 38.904 38.487 0.019 0.000 0.994 322 N HN 0.595 nan 8.380 nan 0.000 0.489 323 G N 0.667 109.494 108.800 0.045 0.000 2.166 323 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.260 323 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.260 323 G C -0.023 174.911 174.900 0.057 0.000 0.986 323 G CA 0.113 45.250 45.100 0.061 0.000 0.683 323 G HN 0.228 nan 8.290 nan 0.000 0.527 324 Q N 0.543 120.363 119.800 0.033 0.000 2.259 324 Q HA 0.417 4.756 4.340 -0.002 0.000 0.249 324 Q C -2.118 173.878 176.000 -0.007 0.000 0.914 324 Q CA -2.190 53.612 55.803 -0.003 0.000 0.904 324 Q CB 1.304 30.032 28.738 -0.017 0.000 1.213 324 Q HN 0.341 nan 8.270 nan 0.000 0.428 325 P HA 0.222 nan 4.420 nan 0.000 0.276 325 P C -0.465 176.809 177.300 -0.044 0.000 1.230 325 P CA 0.034 63.069 63.100 -0.108 0.000 0.776 325 P CB 0.544 31.844 31.700 -0.666 0.000 0.888 326 I N 0.418 121.050 120.570 0.104 0.000 3.174 326 I HA 0.678 4.847 4.170 -0.002 0.000 0.313 326 I C -0.808 175.454 176.117 0.242 0.000 1.155 326 I CA -1.104 60.255 61.300 0.100 0.000 0.977 326 I CB 2.731 40.748 38.000 0.027 0.000 1.248 326 I HN 0.421 nan 8.210 nan 0.000 0.453 327 H N 0.993 120.147 119.070 0.140 0.000 3.046 327 H HA 0.321 4.876 4.556 -0.002 0.000 0.361 327 H C -2.217 173.243 175.328 0.219 0.000 1.235 327 H CA -0.776 55.389 56.048 0.195 0.000 1.146 327 H CB 1.301 31.219 29.762 0.260 0.000 1.859 327 H HN 0.808 nan 8.280 nan 0.000 0.548 328 Y N 2.007 122.429 120.300 0.204 0.000 2.377 328 Y HA 0.238 4.787 4.550 -0.002 0.000 0.330 328 Y C 0.183 176.315 175.900 0.386 0.000 1.108 328 Y CA -0.000 58.221 58.100 0.202 0.000 1.308 328 Y CB 1.010 39.592 38.460 0.203 0.000 1.216 328 Y HN 0.650 nan 8.280 nan 0.000 0.518 329 S N 8.222 123.753 115.700 -0.282 0.000 2.416 329 S HA 0.291 4.760 4.470 -0.002 0.000 0.287 329 S C -1.873 172.355 174.600 -0.620 0.000 1.139 329 S CA -1.557 56.544 58.200 -0.165 0.000 1.058 329 S CB 0.561 63.753 63.200 -0.014 0.000 0.967 329 S HN 0.652 nan 8.310 nan 0.000 0.495 330 P HA 0.076 nan 4.420 nan 0.000 0.242 330 P C -0.084 176.802 177.300 -0.690 0.000 1.197 330 P CA 0.573 63.288 63.100 -0.641 0.000 0.765 330 P CB -0.047 31.113 31.700 -0.901 0.000 0.936 331 Y N 0.540 120.695 120.300 -0.242 0.000 2.441 331 Y HA 0.079 4.628 4.550 -0.002 0.000 0.288 331 Y C 1.749 177.588 175.900 -0.101 0.000 1.118 331 Y CA 0.937 58.929 58.100 -0.180 0.000 1.215 331 Y CB -0.553 37.809 38.460 -0.163 0.000 1.118 331 Y HN 0.088 nan 8.280 nan 0.000 0.547 332 N N -1.638 117.076 118.700 0.023 0.000 2.118 332 N HA 0.195 4.933 4.740 -0.002 0.000 0.226 332 N C 1.183 176.670 175.510 -0.038 0.000 1.305 332 N CA 0.519 53.575 53.050 0.010 0.000 0.890 332 N CB 0.617 39.123 38.487 0.031 0.000 1.118 332 N HN 0.211 nan 8.380 nan 0.000 0.511 333 G N 0.012 108.711 108.800 -0.168 0.000 2.168 333 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.263 333 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.263 333 G C -0.299 174.602 174.900 0.002 0.000 0.977 333 G CA 0.712 45.727 45.100 -0.142 0.000 0.659 333 G HN 0.552 nan 8.290 nan 0.000 0.533 334 Q N -0.857 118.916 119.800 -0.045 0.000 2.199 334 Q HA 0.638 4.977 4.340 -0.002 0.000 0.232 334 Q C 0.015 176.019 176.000 0.007 0.000 0.969 334 Q CA -0.793 55.018 55.803 0.014 0.000 0.925 334 Q CB 2.085 30.819 28.738 -0.006 0.000 1.198 334 Q HN 0.167 nan 8.270 nan 0.000 0.494 335 V N 2.550 122.480 119.914 0.026 0.000 2.370 335 V HA 0.405 4.524 4.120 -0.002 0.000 0.279 335 V C -0.292 175.730 176.094 -0.120 0.000 1.029 335 V CA -0.331 61.962 62.300 -0.011 0.000 0.870 335 V CB 0.434 32.280 31.823 0.039 0.000 0.984 335 V HN 0.507 nan 8.190 nan 0.000 0.451 336 L N 6.529 127.565 121.223 -0.311 0.000 2.327 336 L HA 0.653 4.992 4.340 -0.002 0.000 0.258 336 L C -2.512 174.156 176.870 -0.337 0.000 1.024 336 L CA -2.092 52.566 54.840 -0.303 0.000 0.825 336 L CB 3.039 44.944 42.059 -0.258 0.000 1.386 336 L HN 0.375 nan 8.230 nan 0.000 0.417 337 P HA 0.353 nan 4.420 nan 0.000 0.276 337 P C -0.130 177.204 177.300 0.056 0.000 1.244 337 P CA 0.247 63.318 63.100 -0.048 0.000 0.801 337 P CB 1.204 32.887 31.700 -0.029 0.000 1.006 338 G N 0.218 109.027 108.800 0.015 0.000 2.663 338 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.686 338 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.686 338 G C -1.283 173.613 174.900 -0.006 0.000 1.288 338 G CA -0.953 44.123 45.100 -0.039 0.000 0.836 338 G HN 0.311 nan 8.290 nan 0.000 0.584 339 Y N -0.831 119.473 120.300 0.007 0.000 2.426 339 Y HA 0.629 5.178 4.550 -0.002 0.000 0.344 339 Y C 1.009 176.873 175.900 -0.060 0.000 1.256 339 Y CA 0.654 58.698 58.100 -0.094 0.000 1.451 339 Y CB 1.254 39.707 38.460 -0.012 0.000 1.342 339 Y HN 0.866 nan 8.280 nan 0.000 0.600 340 M N 2.483 122.228 119.600 0.241 0.000 2.325 340 M HA 0.520 4.999 4.480 -0.002 0.000 0.285 340 M C -2.439 174.040 176.300 0.298 0.000 1.119 340 M CA -0.631 54.766 55.300 0.161 0.000 0.959 340 M CB 1.061 33.525 32.600 -0.226 0.000 1.737 340 M HN 0.390 nan 8.290 nan 0.000 0.486 341 F N 1.009 121.125 119.950 0.277 0.000 2.620 341 F HA 0.932 5.458 4.527 -0.002 0.000 0.320 341 F C 0.208 176.115 175.800 0.178 0.000 1.069 341 F CA -0.353 57.820 58.000 0.289 0.000 0.953 341 F CB 2.618 41.786 39.000 0.281 0.000 1.322 341 F HN 0.654 nan 8.300 nan 0.000 0.479 342 T N -0.785 113.974 114.554 0.342 0.000 2.693 342 T HA 0.384 4.733 4.350 -0.002 0.000 0.304 342 T C -2.033 172.832 174.700 0.274 0.000 1.471 342 T CA -0.480 61.708 62.100 0.146 0.000 0.993 342 T CB 1.061 69.776 68.868 -0.255 0.000 1.554 342 T HN 0.615 nan 8.240 nan 0.000 0.496 343 D N 0.716 121.266 120.400 0.250 0.000 2.798 343 D HA -0.084 4.555 4.640 -0.002 0.000 0.237 343 D C -0.567 175.946 176.300 0.355 0.000 1.092 343 D CA 1.497 55.759 54.000 0.436 0.000 0.727 343 D CB -1.334 39.824 40.800 0.597 0.000 1.087 343 D HN 0.629 nan 8.370 nan 0.000 0.437 344 T N -1.190 113.364 114.554 -0.001 0.000 2.923 344 T HA 0.632 4.981 4.350 -0.002 0.000 0.311 344 T C -0.404 173.597 174.700 -1.166 0.000 1.183 344 T CA 0.039 61.933 62.100 -0.344 0.000 1.020 344 T CB 1.711 70.616 68.868 0.062 0.000 1.165 344 T HN 0.159 nan 8.240 nan 0.000 0.482 345 G N 2.458 110.365 108.800 -1.489 0.000 2.384 345 G HA2 0.541 4.500 3.960 -0.002 0.000 0.316 345 G HA3 0.541 4.500 3.960 -0.002 0.000 0.316 345 G C 0.362 175.020 174.900 -0.404 0.000 1.160 345 G CA -0.523 43.552 45.100 -1.708 0.000 0.936 345 G HN 0.601 nan 8.290 nan 0.000 0.455 346 F N 1.095 120.958 119.950 -0.146 0.000 2.234 346 F HA 0.075 4.601 4.527 -0.002 0.000 0.299 346 F C 2.036 178.014 175.800 0.297 0.000 1.087 346 F CA -0.263 57.799 58.000 0.104 0.000 1.340 346 F CB -0.425 38.623 39.000 0.079 0.000 1.031 346 F HN 0.755 nan 8.300 nan 0.000 0.500 347 W N 1.653 123.140 121.300 0.312 0.000 2.331 347 W HA -0.236 4.423 4.660 -0.002 0.000 0.291 347 W C 1.848 178.511 176.519 0.240 0.000 1.214 347 W CA 2.005 59.571 57.345 0.368 0.000 1.228 347 W CB -0.188 29.453 29.460 0.302 0.000 1.135 347 W HN -0.090 nan 8.180 nan 0.000 0.537 348 D N -1.432 119.124 120.400 0.259 0.000 2.144 348 D HA -0.093 4.546 4.640 -0.002 0.000 0.207 348 D C 2.131 178.372 176.300 -0.097 0.000 0.970 348 D CA 2.413 56.428 54.000 0.025 0.000 0.853 348 D CB -0.646 40.263 40.800 0.180 0.000 1.007 348 D HN 0.231 nan 8.370 nan 0.000 0.469 349 T N -0.905 113.713 114.554 0.105 0.000 3.086 349 T HA 0.035 4.383 4.350 -0.002 0.000 0.250 349 T C 1.871 176.737 174.700 0.276 0.000 1.074 349 T CA -0.289 61.935 62.100 0.208 0.000 0.988 349 T CB -0.636 68.464 68.868 0.388 0.000 0.988 349 T HN 0.219 nan 8.240 nan 0.000 0.530 350 F N 2.411 122.455 119.950 0.156 0.000 2.234 350 F HA 0.193 4.719 4.527 -0.002 0.000 0.299 350 F C 2.268 178.045 175.800 -0.039 0.000 1.087 350 F CA -0.030 57.977 58.000 0.012 0.000 1.340 350 F CB -0.426 38.514 39.000 -0.100 0.000 1.031 350 F HN -0.074 nan 8.300 nan 0.000 0.500 351 R N 0.605 120.507 120.500 -0.996 0.000 2.080 351 R HA -0.139 4.200 4.340 -0.002 0.000 0.236 351 R C 1.944 178.070 176.300 -0.290 0.000 1.137 351 R CA 2.076 57.711 56.100 -0.776 0.000 0.943 351 R CB -0.948 28.911 30.300 -0.735 0.000 0.846 351 R HN 0.673 nan 8.270 nan 0.000 0.431 352 C N -3.113 116.122 119.300 -0.109 0.000 4.491 352 C HA 0.329 4.788 4.460 -0.002 0.000 0.458 352 C C 1.955 177.076 174.990 0.219 0.000 1.644 352 C CA -0.831 58.157 59.018 -0.049 0.000 2.151 352 C CB -0.573 27.062 27.740 -0.175 0.000 3.250 352 C HN 0.353 nan 8.230 nan 0.000 0.648 353 L N 1.052 122.389 121.223 0.189 0.000 1.994 353 L HA 0.082 4.420 4.340 -0.002 0.000 0.208 353 L C 2.221 179.171 176.870 0.134 0.000 1.071 353 L CA 2.337 57.277 54.840 0.166 0.000 0.745 353 L CB -1.056 41.059 42.059 0.094 0.000 0.892 353 L HN 0.372 nan 8.230 nan 0.000 0.431 354 F N 0.516 120.561 119.950 0.159 0.000 2.146 354 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 354 F C -0.216 175.687 175.800 0.172 0.000 1.096 354 F CA 1.360 59.443 58.000 0.138 0.000 1.275 354 F CB -1.887 37.145 39.000 0.054 0.000 1.008 354 F HN 0.161 nan 8.300 nan 0.000 0.480 355 P HA -0.224 nan 4.420 nan 0.000 0.217 355 P C 1.902 179.505 177.300 0.505 0.000 1.151 355 P CA 1.269 64.565 63.100 0.326 0.000 0.849 355 P CB -0.073 31.727 31.700 0.166 0.000 0.787 356 L N -1.181 120.366 121.223 0.541 0.000 2.083 356 L HA -0.132 4.206 4.340 -0.002 0.000 0.209 356 L C 2.105 179.196 176.870 0.369 0.000 1.083 356 L CA 1.713 56.797 54.840 0.407 0.000 0.752 356 L CB -1.281 40.903 42.059 0.209 0.000 0.899 356 L HN -0.090 nan 8.230 nan 0.000 0.433 357 L N -0.739 120.696 121.223 0.353 0.000 2.056 357 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 357 L C 2.155 179.230 176.870 0.342 0.000 1.078 357 L CA 1.781 56.844 54.840 0.372 0.000 0.749 357 L CB -0.705 41.476 42.059 0.203 0.000 0.901 357 L HN 0.405 nan 8.230 nan 0.000 0.433 358 N N -0.248 118.648 118.700 0.326 0.000 2.223 358 N HA -0.203 4.536 4.740 -0.002 0.000 0.185 358 N C 1.706 177.502 175.510 0.477 0.000 1.016 358 N CA 0.672 53.913 53.050 0.317 0.000 0.863 358 N CB 0.007 38.628 38.487 0.223 0.000 0.983 358 N HN 0.139 nan 8.380 nan 0.000 0.429 359 L N 0.156 121.675 121.223 0.493 0.000 2.023 359 L HA 0.056 4.395 4.340 -0.002 0.000 0.205 359 L C 1.582 178.732 176.870 0.466 0.000 1.073 359 L CA 1.651 56.807 54.840 0.527 0.000 0.745 359 L CB -0.051 42.266 42.059 0.430 0.000 0.900 359 L HN 0.155 nan 8.230 nan 0.000 0.435 360 M N -2.345 117.360 119.600 0.175 0.000 2.379 360 M HA 0.178 4.657 4.480 -0.002 0.000 0.265 360 M C -0.168 175.821 176.300 -0.519 0.000 1.095 360 M CA 0.482 55.644 55.300 -0.230 0.000 1.075 360 M CB 0.144 32.363 32.600 -0.636 0.000 1.443 360 M HN 0.167 nan 8.290 nan 0.000 0.519 361 Y N -0.240 120.188 120.300 0.213 0.000 2.685 361 Y HA 0.300 4.848 4.550 -0.002 0.000 0.284 361 Y C -1.731 174.213 175.900 0.073 0.000 0.944 361 Y CA -1.794 56.391 58.100 0.142 0.000 1.107 361 Y CB -0.325 38.242 38.460 0.178 0.000 1.188 361 Y HN 0.025 nan 8.280 nan 0.000 0.635 362 P HA -0.169 nan 4.420 nan 0.000 0.216 362 P C 1.453 178.784 177.300 0.050 0.000 1.150 362 P CA 1.887 65.072 63.100 0.141 0.000 0.837 362 P CB 0.256 32.063 31.700 0.179 0.000 0.786 363 S N 0.250 115.978 115.700 0.048 0.000 2.372 363 S HA -0.147 4.322 4.470 -0.002 0.000 0.227 363 S C 2.152 176.705 174.600 -0.078 0.000 1.044 363 S CA 1.808 60.009 58.200 0.000 0.000 1.050 363 S CB -1.901 61.319 63.200 0.033 0.000 0.901 363 S HN 0.005 nan 8.310 nan 0.000 0.447 364 V N 3.037 122.879 119.914 -0.120 0.000 2.358 364 V HA -0.119 4.000 4.120 -0.002 0.000 0.246 364 V C 2.564 178.428 176.094 -0.382 0.000 1.047 364 V CA 1.894 63.986 62.300 -0.346 0.000 1.035 364 V CB -1.050 30.346 31.823 -0.711 0.000 0.658 364 V HN 0.470 nan 8.190 nan 0.000 0.452 365 N N 0.663 119.230 118.700 -0.221 0.000 2.381 365 N HA -0.177 4.562 4.740 -0.002 0.000 0.182 365 N C 1.706 177.118 175.510 -0.163 0.000 1.025 365 N CA 1.271 54.224 53.050 -0.162 0.000 0.888 365 N CB -0.209 38.293 38.487 0.026 0.000 0.965 365 N HN 0.440 nan 8.380 nan 0.000 0.438 366 K N 1.342 121.656 120.400 -0.142 0.000 2.032 366 K HA -0.083 4.236 4.320 -0.002 0.000 0.209 366 K C 1.692 178.171 176.600 -0.202 0.000 1.048 366 K CA 1.579 57.791 56.287 -0.125 0.000 0.927 366 K CB -0.353 32.092 32.500 -0.091 0.000 0.712 366 K HN 0.266 nan 8.250 nan 0.000 0.441 367 E N -0.189 119.804 120.200 -0.345 0.000 2.085 367 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 367 E C 2.091 178.500 176.600 -0.317 0.000 0.994 367 E CA 1.843 57.919 56.400 -0.540 0.000 0.801 367 E CB -0.171 29.205 29.700 -0.539 0.000 0.743 367 E HN 0.389 nan 8.360 nan 0.000 0.453 368 M N 0.373 119.615 119.600 -0.596 0.000 2.159 368 M HA -0.183 4.295 4.480 -0.002 0.000 0.263 368 M C 2.286 178.520 176.300 -0.109 0.000 1.063 368 M CA 1.168 56.099 55.300 -0.616 0.000 1.110 368 M CB -0.121 32.115 32.600 -0.608 0.000 1.374 368 M HN 0.011 nan 8.290 nan 0.000 0.411 369 Q N 0.437 120.182 119.800 -0.091 0.000 2.079 369 Q HA -0.131 4.207 4.340 -0.002 0.000 0.200 369 Q C 1.942 177.981 176.000 0.064 0.000 0.974 369 Q CA 1.256 57.043 55.803 -0.026 0.000 0.840 369 Q CB -0.477 28.230 28.738 -0.051 0.000 0.898 369 Q HN 0.513 nan 8.270 nan 0.000 0.430 370 E N 0.090 120.335 120.200 0.074 0.000 2.118 370 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 370 E C 2.019 178.754 176.600 0.226 0.000 0.992 370 E CA 1.237 57.735 56.400 0.163 0.000 0.804 370 E CB -0.395 29.438 29.700 0.220 0.000 0.741 370 E HN 0.488 nan 8.360 nan 0.000 0.458 371 G N 1.275 110.235 108.800 0.268 0.000 2.442 371 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.219 371 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.219 371 G C 1.755 176.815 174.900 0.267 0.000 1.141 371 G CA 0.523 45.813 45.100 0.317 0.000 0.763 371 G HN 0.169 nan 8.290 nan 0.000 0.554 372 L N 0.387 121.769 121.223 0.266 0.000 2.046 372 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 372 L C 2.819 179.938 176.870 0.415 0.000 1.077 372 L CA 0.379 55.426 54.840 0.345 0.000 0.747 372 L CB -0.382 41.840 42.059 0.272 0.000 0.896 372 L HN 0.112 nan 8.230 nan 0.000 0.432 373 I N 0.376 121.151 120.570 0.342 0.000 2.194 373 I HA -0.333 3.836 4.170 -0.002 0.000 0.246 373 I C 2.066 178.290 176.117 0.177 0.000 1.093 373 I CA 1.855 63.321 61.300 0.275 0.000 1.355 373 I CB -1.371 36.750 38.000 0.203 0.000 1.046 373 I HN 0.402 nan 8.210 nan 0.000 0.413 374 N N -0.191 118.609 118.700 0.167 0.000 2.244 374 N HA -0.140 4.599 4.740 -0.002 0.000 0.183 374 N C 1.662 177.208 175.510 0.059 0.000 1.016 374 N CA 1.621 54.750 53.050 0.132 0.000 0.866 374 N CB -0.039 38.547 38.487 0.165 0.000 0.980 374 N HN 0.342 nan 8.380 nan 0.000 0.430 375 T N -0.041 114.532 114.554 0.032 0.000 2.746 375 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 375 T C 1.562 176.087 174.700 -0.291 0.000 1.039 375 T CA 1.039 62.990 62.100 -0.248 0.000 1.142 375 T CB -0.453 68.308 68.868 -0.178 0.000 0.866 375 T HN 0.324 nan 8.240 nan 0.000 0.444 376 Y N 1.862 121.968 120.300 -0.323 0.000 2.145 376 Y HA -0.067 4.482 4.550 -0.002 0.000 0.286 376 Y C 2.021 177.722 175.900 -0.331 0.000 1.145 376 Y CA 1.056 58.861 58.100 -0.492 0.000 1.148 376 Y CB -0.599 37.299 38.460 -0.937 0.000 0.981 376 Y HN 0.118 nan 8.280 nan 0.000 0.507 377 L N -0.097 120.972 121.223 -0.257 0.000 2.042 377 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 377 L C 2.125 178.856 176.870 -0.232 0.000 1.076 377 L CA 2.022 56.710 54.840 -0.254 0.000 0.749 377 L CB -0.520 41.504 42.059 -0.058 0.000 0.893 377 L HN 0.301 nan 8.230 nan 0.000 0.432 378 E N -0.808 119.302 120.200 -0.149 0.000 2.318 378 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 378 E C 2.002 178.555 176.600 -0.078 0.000 0.998 378 E CA 1.060 57.421 56.400 -0.065 0.000 0.859 378 E CB 0.224 29.962 29.700 0.063 0.000 0.812 378 E HN 0.508 nan 8.360 nan 0.000 0.492 379 S N -1.723 113.870 115.700 -0.178 0.000 2.575 379 S HA 0.326 4.795 4.470 -0.002 0.000 0.230 379 S C 1.722 176.321 174.600 -0.002 0.000 1.062 379 S CA 0.229 58.410 58.200 -0.031 0.000 0.913 379 S CB 0.995 64.132 63.200 -0.104 0.000 0.837 379 S HN 0.309 nan 8.310 nan 0.000 0.487 380 G N 0.675 109.265 108.800 -0.350 0.000 2.234 380 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.235 380 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.235 380 G C -0.117 174.357 174.900 -0.710 0.000 0.997 380 G CA 0.172 44.896 45.100 -0.626 0.000 0.623 380 G HN 0.492 nan 8.290 nan 0.000 0.514 381 F N -0.395 119.465 119.950 -0.149 0.000 2.593 381 F HA 0.806 5.332 4.527 -0.002 0.000 0.320 381 F C 0.145 176.003 175.800 0.096 0.000 1.060 381 F CA -1.500 56.549 58.000 0.081 0.000 0.940 381 F CB 1.110 40.143 39.000 0.055 0.000 1.268 381 F HN -0.063 nan 8.300 nan 0.000 0.475 382 F N 3.122 123.317 119.950 0.408 0.000 2.410 382 F HA 0.371 4.897 4.527 -0.002 0.000 0.334 382 F C -1.853 174.133 175.800 0.309 0.000 1.134 382 F CA -2.127 56.040 58.000 0.278 0.000 1.227 382 F CB 0.178 39.265 39.000 0.145 0.000 1.194 382 F HN 0.101 nan 8.300 nan 0.000 0.571 383 P HA 0.171 nan 4.420 nan 0.000 0.281 383 P C -0.505 176.977 177.300 0.303 0.000 1.249 383 P CA -0.191 63.179 63.100 0.450 0.000 0.810 383 P CB 1.821 33.733 31.700 0.353 0.000 1.008 384 E N 0.736 121.046 120.200 0.184 0.000 2.290 384 E HA 0.087 4.436 4.350 -0.002 0.000 0.195 384 E C -0.220 176.329 176.600 -0.085 0.000 0.938 384 E CA 0.841 57.321 56.400 0.134 0.000 1.018 384 E CB -0.068 29.770 29.700 0.229 0.000 1.042 384 E HN 0.506 nan 8.360 nan 0.000 0.483 385 W N 0.636 121.937 121.300 0.001 0.000 2.532 385 W HA 0.572 5.230 4.660 -0.002 0.000 0.321 385 W C -0.949 175.566 176.519 -0.007 0.000 1.037 385 W CA -0.394 56.935 57.345 -0.026 0.000 1.220 385 W CB 1.596 31.064 29.460 0.015 0.000 1.361 385 W HN -0.019 nan 8.180 nan 0.000 0.468 386 A N 3.444 126.497 122.820 0.388 0.000 2.335 386 A HA 0.714 5.032 4.320 -0.002 0.000 0.304 386 A C -1.055 176.672 177.584 0.240 0.000 1.118 386 A CA -0.524 51.650 52.037 0.228 0.000 0.757 386 A CB 1.791 20.854 19.000 0.106 0.000 1.188 386 A HN 0.313 nan 8.150 nan 0.000 0.460 387 S N 4.133 119.845 115.700 0.021 0.000 2.652 387 S HA 0.564 5.033 4.470 -0.002 0.000 0.273 387 S C -1.953 172.362 174.600 -0.475 0.000 1.172 387 S CA -0.876 57.278 58.200 -0.076 0.000 1.009 387 S CB 1.530 64.775 63.200 0.074 0.000 1.094 387 S HN 0.449 nan 8.310 nan 0.000 0.471 388 P HA -0.115 nan 4.420 nan 0.000 0.220 388 P C 0.989 177.800 177.300 -0.816 0.000 1.155 388 P CA 1.770 64.294 63.100 -0.960 0.000 0.880 388 P CB -0.311 30.579 31.700 -1.350 0.000 0.790 389 G N -1.433 106.908 108.800 -0.766 0.000 2.531 389 G HA2 0.196 4.155 3.960 -0.002 0.000 0.281 389 G HA3 0.196 4.155 3.960 -0.002 0.000 0.281 389 G C -0.520 174.180 174.900 -0.333 0.000 1.382 389 G CA -0.432 44.170 45.100 -0.831 0.000 1.045 389 G HN 0.173 nan 8.290 nan 0.000 0.533 390 H N 0.714 119.780 119.070 -0.007 0.000 2.886 390 H HA 0.258 4.813 4.556 -0.002 0.000 0.329 390 H C 0.351 175.621 175.328 -0.096 0.000 1.044 390 H CA 0.433 56.481 56.048 -0.001 0.000 1.456 390 H CB 0.567 30.256 29.762 -0.121 0.000 1.464 390 H HN 0.133 nan 8.280 nan 0.000 0.573 391 R N 1.210 121.769 120.500 0.097 0.000 2.807 391 R HA 0.362 4.701 4.340 -0.002 0.000 0.276 391 R C 0.228 176.531 176.300 0.005 0.000 0.979 391 R CA -0.986 55.109 56.100 -0.009 0.000 0.928 391 R CB 2.101 32.360 30.300 -0.068 0.000 1.191 391 R HN 0.799 nan 8.270 nan 0.000 0.471 392 G N 0.568 109.338 108.800 -0.050 0.000 2.457 392 G HA2 0.405 4.364 3.960 -0.002 0.000 0.316 392 G HA3 0.405 4.364 3.960 -0.002 0.000 0.316 392 G C -0.685 174.179 174.900 -0.060 0.000 1.030 392 G CA -0.123 44.957 45.100 -0.034 0.000 1.073 392 G HN 0.435 nan 8.290 nan 0.000 0.430 393 C N 5.189 124.480 119.300 -0.015 0.000 2.811 393 C HA 0.715 5.174 4.460 -0.002 0.000 0.352 393 C C -0.083 174.962 174.990 0.090 0.000 1.098 393 C CA -0.552 58.427 59.018 -0.066 0.000 1.295 393 C CB 0.387 27.894 27.740 -0.388 0.000 1.758 393 C HN 0.969 nan 8.230 nan 0.000 0.488 394 M N 3.097 122.665 119.600 -0.054 0.000 7.319 394 M HA -0.135 4.344 4.480 -0.002 0.000 0.112 394 M C -0.217 176.039 176.300 -0.074 0.000 0.480 394 M CA 1.522 56.701 55.300 -0.202 0.000 1.311 394 M CB -2.119 30.337 32.600 -0.239 0.000 0.421 394 M HN 1.316 nan 8.290 nan 0.000 0.576 395 V N -3.107 116.762 119.914 -0.076 0.000 3.165 395 V HA 1.053 5.172 4.120 -0.002 0.000 0.309 395 V C 0.267 176.556 176.094 0.324 0.000 1.267 395 V CA 0.325 62.685 62.300 0.100 0.000 1.067 395 V CB 1.152 32.993 31.823 0.030 0.000 1.082 395 V HN 2.607 nan 8.190 nan 0.000 0.451 396 G N 1.091 110.061 108.800 0.284 0.000 2.663 396 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.686 396 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.686 396 G C -0.599 174.541 174.900 0.400 0.000 1.288 396 G CA 0.098 45.413 45.100 0.359 0.000 0.836 396 G HN 1.704 nan 8.290 nan 0.000 0.584 397 N N 0.061 118.972 118.700 0.352 0.000 2.541 397 N HA 0.139 4.877 4.740 -0.002 0.000 0.297 397 N C 1.070 176.605 175.510 0.041 0.000 1.503 397 N CA -0.014 53.150 53.050 0.190 0.000 0.919 397 N CB -0.399 38.133 38.487 0.076 0.000 1.305 397 N HN 0.503 nan 8.380 nan 0.000 0.501 398 N N -1.131 117.606 118.700 0.061 0.000 2.521 398 N HA -0.092 4.647 4.740 -0.002 0.000 0.188 398 N C 1.587 176.945 175.510 -0.254 0.000 1.146 398 N CA 0.592 53.537 53.050 -0.175 0.000 0.893 398 N CB 0.267 38.640 38.487 -0.191 0.000 0.975 398 N HN 0.281 nan 8.380 nan 0.000 0.451 399 S N 0.356 115.984 115.700 -0.119 0.000 2.419 399 S HA -0.181 4.288 4.470 -0.002 0.000 0.235 399 S C 2.119 176.399 174.600 -0.533 0.000 1.019 399 S CA 0.892 58.858 58.200 -0.389 0.000 0.982 399 S CB -0.423 62.773 63.200 -0.006 0.000 0.789 399 S HN 0.373 nan 8.310 nan 0.000 0.490 400 A N 1.628 124.205 122.820 -0.406 0.000 1.902 400 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 400 A C 2.465 179.756 177.584 -0.490 0.000 1.181 400 A CA 1.939 53.704 52.037 -0.453 0.000 0.623 400 A CB -1.330 17.433 19.000 -0.395 0.000 0.818 400 A HN 0.611 nan 8.150 nan 0.000 0.443 401 S N -0.463 114.933 115.700 -0.507 0.000 2.355 401 S HA -0.108 4.361 4.470 -0.002 0.000 0.222 401 S C 1.968 176.346 174.600 -0.371 0.000 1.031 401 S CA 1.255 59.194 58.200 -0.435 0.000 0.993 401 S CB -0.453 62.498 63.200 -0.415 0.000 0.859 401 S HN 0.400 nan 8.310 nan 0.000 0.453 402 I N 1.611 121.868 120.570 -0.522 0.000 2.118 402 I HA -0.202 3.967 4.170 -0.002 0.000 0.241 402 I C 2.411 178.203 176.117 -0.543 0.000 1.070 402 I CA 1.472 62.366 61.300 -0.677 0.000 1.327 402 I CB -1.300 35.923 38.000 -1.295 0.000 1.034 402 I HN 0.368 nan 8.210 nan 0.000 0.405 403 L N -0.109 120.769 121.223 -0.574 0.000 2.027 403 L HA -0.171 4.167 4.340 -0.002 0.000 0.206 403 L C 2.624 179.307 176.870 -0.312 0.000 1.074 403 L CA 0.921 55.476 54.840 -0.474 0.000 0.745 403 L CB -0.575 41.109 42.059 -0.625 0.000 0.898 403 L HN 0.018 nan 8.230 nan 0.000 0.433 404 V N -0.267 119.451 119.914 -0.326 0.000 2.379 404 V HA -0.282 3.837 4.120 -0.002 0.000 0.245 404 V C 2.152 178.150 176.094 -0.159 0.000 1.044 404 V CA 1.962 64.112 62.300 -0.250 0.000 1.036 404 V CB -0.475 31.156 31.823 -0.320 0.000 0.664 404 V HN 0.480 nan 8.190 nan 0.000 0.453 405 D N 0.524 120.824 120.400 -0.168 0.000 2.123 405 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 405 D C 2.114 178.353 176.300 -0.101 0.000 0.992 405 D CA 1.681 55.613 54.000 -0.113 0.000 0.833 405 D CB -0.131 40.620 40.800 -0.082 0.000 0.954 405 D HN 0.364 nan 8.370 nan 0.000 0.455 406 A N -0.714 122.045 122.820 -0.102 0.000 1.858 406 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 406 A C 2.299 179.848 177.584 -0.059 0.000 1.190 406 A CA 1.648 53.642 52.037 -0.071 0.000 0.617 406 A CB -1.440 17.509 19.000 -0.084 0.000 0.827 406 A HN 0.499 nan 8.150 nan 0.000 0.443 407 Y N -0.085 120.122 120.300 -0.155 0.000 2.128 407 Y HA -0.222 4.327 4.550 -0.002 0.000 0.284 407 Y C 2.330 178.147 175.900 -0.139 0.000 1.154 407 Y CA 2.214 60.231 58.100 -0.137 0.000 1.149 407 Y CB -0.160 38.209 38.460 -0.152 0.000 0.976 407 Y HN 0.212 nan 8.280 nan 0.000 0.505 408 M N 0.230 119.866 119.600 0.059 0.000 2.460 408 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 408 M C 0.941 177.146 176.300 -0.159 0.000 1.071 408 M CA 1.517 56.797 55.300 -0.033 0.000 1.096 408 M CB -0.636 31.921 32.600 -0.071 0.000 1.408 408 M HN 0.249 nan 8.290 nan 0.000 0.463 409 K N -0.434 119.840 120.400 -0.209 0.000 2.440 409 K HA 0.362 4.680 4.320 -0.002 0.000 0.206 409 K C 0.901 177.369 176.600 -0.219 0.000 1.025 409 K CA 0.420 56.495 56.287 -0.354 0.000 1.135 409 K CB 0.580 32.778 32.500 -0.504 0.000 0.856 409 K HN 0.429 nan 8.250 nan 0.000 0.502 410 G N 0.887 109.578 108.800 -0.182 0.000 2.176 410 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.232 410 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.232 410 G C 0.140 174.968 174.900 -0.120 0.000 0.986 410 G CA -0.231 44.793 45.100 -0.127 0.000 0.643 410 G HN 0.132 nan 8.290 nan 0.000 0.522 411 V N 2.300 122.143 119.914 -0.117 0.000 2.284 411 V HA 0.397 4.516 4.120 -0.002 0.000 0.260 411 V C 0.420 176.438 176.094 -0.126 0.000 1.084 411 V CA -0.078 62.173 62.300 -0.082 0.000 0.894 411 V CB 0.850 32.655 31.823 -0.030 0.000 1.119 411 V HN 0.278 nan 8.190 nan 0.000 0.484 412 K N 3.495 123.804 120.400 -0.152 0.000 2.274 412 K HA 0.570 4.889 4.320 -0.002 0.000 0.262 412 K C -0.173 176.416 176.600 -0.018 0.000 0.961 412 K CA -0.639 55.557 56.287 -0.151 0.000 0.833 412 K CB 2.460 34.750 32.500 -0.351 0.000 1.102 412 K HN 0.537 nan 8.250 nan 0.000 0.436 413 V N -0.302 119.647 119.914 0.058 0.000 3.185 413 V HA 0.049 4.168 4.120 -0.002 0.000 0.305 413 V C 0.701 176.842 176.094 0.078 0.000 1.090 413 V CA -0.084 62.258 62.300 0.069 0.000 1.107 413 V CB 0.757 32.633 31.823 0.088 0.000 1.061 413 V HN 0.668 nan 8.190 nan 0.000 0.480 414 D N 0.451 120.895 120.400 0.073 0.000 2.123 414 D HA -0.058 4.580 4.640 -0.002 0.000 0.200 414 D C 0.820 177.160 176.300 0.067 0.000 0.976 414 D CA 1.663 55.702 54.000 0.064 0.000 0.831 414 D CB -0.138 40.699 40.800 0.062 0.000 0.974 414 D HN 0.839 nan 8.370 nan 0.000 0.469 415 D N 0.332 120.776 120.400 0.074 0.000 2.563 415 D HA 0.121 4.760 4.640 -0.002 0.000 0.222 415 D C 1.266 177.603 176.300 0.062 0.000 1.145 415 D CA -0.186 53.852 54.000 0.064 0.000 1.001 415 D CB -0.170 40.671 40.800 0.067 0.000 1.049 415 D HN 0.089 nan 8.370 nan 0.000 0.515 416 I N 1.584 122.189 120.570 0.057 0.000 2.394 416 I HA -0.187 3.981 4.170 -0.002 0.000 0.251 416 I C 2.433 178.553 176.117 0.005 0.000 1.136 416 I CA 0.541 61.861 61.300 0.032 0.000 1.425 416 I CB -0.017 38.003 38.000 0.034 0.000 1.079 416 I HN 0.247 nan 8.210 nan 0.000 0.425 417 K N 1.019 121.425 120.400 0.010 0.000 2.032 417 K HA -0.201 4.118 4.320 -0.002 0.000 0.209 417 K C 2.055 178.671 176.600 0.028 0.000 1.048 417 K CA 2.160 58.455 56.287 0.013 0.000 0.927 417 K CB -0.115 32.391 32.500 0.010 0.000 0.712 417 K HN 0.255 nan 8.250 nan 0.000 0.441 418 T N 2.168 116.735 114.554 0.022 0.000 2.746 418 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 418 T C 1.683 176.333 174.700 -0.083 0.000 1.039 418 T CA 1.194 63.292 62.100 -0.003 0.000 1.142 418 T CB -0.261 68.637 68.868 0.050 0.000 0.866 418 T HN 0.192 nan 8.240 nan 0.000 0.444 419 L N 0.490 121.717 121.223 0.007 0.000 2.012 419 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 419 L C 2.134 178.985 176.870 -0.032 0.000 1.073 419 L CA 1.812 56.677 54.840 0.041 0.000 0.748 419 L CB -1.135 40.926 42.059 0.002 0.000 0.891 419 L HN 0.272 nan 8.230 nan 0.000 0.431 420 Y N 0.603 120.805 120.300 -0.163 0.000 2.200 420 Y HA -0.194 4.355 4.550 -0.002 0.000 0.290 420 Y C 2.484 178.286 175.900 -0.164 0.000 1.137 420 Y CA 2.128 60.114 58.100 -0.191 0.000 1.163 420 Y CB -0.147 38.200 38.460 -0.189 0.000 0.988 420 Y HN 0.412 nan 8.280 nan 0.000 0.518 421 E N -0.724 119.429 120.200 -0.078 0.000 2.085 421 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 421 E C 2.421 178.844 176.600 -0.296 0.000 0.994 421 E CA 0.981 57.300 56.400 -0.134 0.000 0.801 421 E CB -0.582 29.087 29.700 -0.051 0.000 0.743 421 E HN 0.631 nan 8.360 nan 0.000 0.453 422 G N 1.583 110.036 108.800 -0.579 0.000 2.446 422 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 422 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 422 G C 1.605 176.375 174.900 -0.217 0.000 1.168 422 G CA 0.659 45.189 45.100 -0.950 0.000 0.771 422 G HN 0.082 nan 8.290 nan 0.000 0.551 423 L N 0.372 121.503 121.223 -0.153 0.000 2.012 423 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 423 L C 2.857 179.553 176.870 -0.291 0.000 1.073 423 L CA 0.707 55.398 54.840 -0.249 0.000 0.748 423 L CB -0.354 41.425 42.059 -0.467 0.000 0.891 423 L HN 0.148 nan 8.230 nan 0.000 0.431 424 I N -0.893 119.449 120.570 -0.380 0.000 2.286 424 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 424 I C 2.542 178.580 176.117 -0.131 0.000 1.115 424 I CA 1.524 62.674 61.300 -0.249 0.000 1.392 424 I CB -1.555 36.296 38.000 -0.247 0.000 1.065 424 I HN 0.457 nan 8.210 nan 0.000 0.418 425 H N 1.528 120.474 119.070 -0.207 0.000 2.352 425 H HA -0.131 4.424 4.556 -0.002 0.000 0.299 425 H C 2.084 177.283 175.328 -0.215 0.000 1.097 425 H CA 1.872 57.798 56.048 -0.203 0.000 1.311 425 H CB 0.028 29.677 29.762 -0.187 0.000 1.377 425 H HN 0.316 nan 8.280 nan 0.000 0.504 426 G N -0.406 108.335 108.800 -0.098 0.000 2.598 426 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.215 426 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.215 426 G C 1.738 176.524 174.900 -0.190 0.000 1.131 426 G CA 1.025 46.088 45.100 -0.062 0.000 0.785 426 G HN 0.603 nan 8.290 nan 0.000 0.539 427 T N -1.195 113.231 114.554 -0.214 0.000 3.067 427 T HA 0.077 4.426 4.350 -0.002 0.000 0.257 427 T C 1.476 175.993 174.700 -0.305 0.000 1.105 427 T CA 1.098 63.084 62.100 -0.191 0.000 1.104 427 T CB 0.016 68.884 68.868 -0.000 0.000 0.925 427 T HN 0.570 nan 8.240 nan 0.000 0.498 428 E N 0.419 120.302 120.200 -0.528 0.000 2.758 428 E HA 0.292 4.640 4.350 -0.002 0.000 0.215 428 E C -0.462 175.242 176.600 -1.493 0.000 0.985 428 E CA -0.766 55.070 56.400 -0.940 0.000 1.102 428 E CB 0.301 29.793 29.700 -0.347 0.000 1.042 428 E HN 0.289 nan 8.360 nan 0.000 0.480 429 N N 0.796 118.842 118.700 -1.090 0.000 2.329 429 N HA 0.363 5.102 4.740 -0.002 0.000 0.282 429 N C -1.861 173.577 175.510 -0.120 0.000 1.198 429 N CA -0.603 52.088 53.050 -0.598 0.000 0.790 429 N CB 2.955 41.117 38.487 -0.542 0.000 1.579 429 N HN 0.014 nan 8.380 nan 0.000 0.475 430 V N 0.723 120.705 119.914 0.113 0.000 2.735 430 V HA 0.300 4.419 4.120 -0.002 0.000 0.310 430 V C -0.628 175.466 176.094 -0.000 0.000 1.061 430 V CA -0.563 61.803 62.300 0.110 0.000 0.913 430 V CB 1.641 33.553 31.823 0.149 0.000 1.005 430 V HN 0.836 nan 8.190 nan 0.000 0.428 431 H N 7.646 126.403 119.070 -0.522 0.000 3.001 431 H HA 0.230 4.785 4.556 -0.002 0.000 0.334 431 H C -1.800 173.418 175.328 -0.184 0.000 1.034 431 H CA -0.189 55.487 56.048 -0.619 0.000 1.420 431 H CB 1.629 30.889 29.762 -0.837 0.000 1.405 431 H HN 0.525 nan 8.280 nan 0.000 0.593 432 P HA -0.120 nan 4.420 nan 0.000 0.218 432 P C 0.350 177.710 177.300 0.101 0.000 1.149 432 P CA 1.386 64.467 63.100 -0.032 0.000 0.817 432 P CB 0.402 32.046 31.700 -0.094 0.000 0.785 433 E N -1.956 118.436 120.200 0.319 0.000 2.364 433 E HA 0.089 4.438 4.350 -0.002 0.000 0.203 433 E C 0.009 176.673 176.600 0.107 0.000 0.888 433 E CA 0.153 56.675 56.400 0.203 0.000 0.989 433 E CB 0.335 30.145 29.700 0.182 0.000 0.985 433 E HN -0.108 nan 8.360 nan 0.000 0.499 434 V N 2.647 122.595 119.914 0.057 0.000 2.277 434 V HA 0.062 4.181 4.120 -0.002 0.000 0.269 434 V C 1.007 177.053 176.094 -0.081 0.000 1.036 434 V CA 0.156 62.373 62.300 -0.139 0.000 0.821 434 V CB 0.999 32.588 31.823 -0.391 0.000 1.052 434 V HN 0.279 nan 8.190 nan 0.000 0.462 435 S N 2.456 118.146 115.700 -0.016 0.000 2.507 435 S HA -0.106 4.363 4.470 -0.002 0.000 0.235 435 S C 1.703 176.317 174.600 0.023 0.000 0.988 435 S CA 0.979 59.188 58.200 0.014 0.000 0.944 435 S CB -0.175 63.045 63.200 0.034 0.000 0.762 435 S HN 0.840 nan 8.310 nan 0.000 0.526 436 S N -0.103 115.603 115.700 0.009 0.000 2.593 436 S HA 0.199 4.668 4.470 -0.002 0.000 0.217 436 S C 0.321 174.949 174.600 0.045 0.000 0.966 436 S CA -0.406 57.829 58.200 0.059 0.000 0.914 436 S CB -0.306 62.946 63.200 0.087 0.000 0.776 436 S HN 0.364 nan 8.310 nan 0.000 0.523 437 T N 2.437 116.947 114.554 -0.073 0.000 2.770 437 T HA 0.670 5.019 4.350 -0.002 0.000 0.283 437 T C 0.503 175.094 174.700 -0.180 0.000 0.988 437 T CA 0.293 62.282 62.100 -0.185 0.000 0.957 437 T CB 0.942 69.489 68.868 -0.536 0.000 0.930 437 T HN 0.800 nan 8.240 nan 0.000 0.443 438 G N 3.269 112.103 108.800 0.056 0.000 2.681 438 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.220 438 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.220 438 G C -0.842 174.117 174.900 0.098 0.000 1.353 438 G CA -0.921 44.288 45.100 0.182 0.000 0.872 438 G HN 0.783 nan 8.290 nan 0.000 0.557 439 R N -0.210 120.306 120.500 0.027 0.000 2.278 439 R HA 0.412 4.751 4.340 -0.002 0.000 0.322 439 R C 0.165 176.597 176.300 0.220 0.000 1.058 439 R CA -0.803 55.307 56.100 0.016 0.000 0.991 439 R CB 1.132 31.179 30.300 -0.421 0.000 1.140 439 R HN 0.544 nan 8.270 nan 0.000 0.518 440 L N 2.116 123.505 121.223 0.276 0.000 2.540 440 L HA 0.138 4.477 4.340 -0.002 0.000 0.276 440 L C 1.168 178.231 176.870 0.322 0.000 1.212 440 L CA 1.614 56.611 54.840 0.263 0.000 0.893 440 L CB 0.531 42.698 42.059 0.181 0.000 1.138 440 L HN 0.927 nan 8.230 nan 0.000 0.491 441 G N 3.460 112.424 108.800 0.273 0.000 2.143 441 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.249 441 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.249 441 G C 0.523 175.579 174.900 0.261 0.000 0.981 441 G CA 0.765 46.030 45.100 0.275 0.000 0.665 441 G HN 1.163 nan 8.290 nan 0.000 0.528 442 Y N 0.099 120.483 120.300 0.140 0.000 2.333 442 Y HA 0.146 4.695 4.550 -0.002 0.000 0.290 442 Y C 2.113 178.076 175.900 0.105 0.000 1.144 442 Y CA 1.568 59.719 58.100 0.085 0.000 1.228 442 Y CB -0.382 38.054 38.460 -0.040 0.000 0.985 442 Y HN 0.295 nan 8.280 nan 0.000 0.542 443 E N 0.720 120.464 120.200 -0.760 0.000 2.023 443 E HA -0.187 4.162 4.350 -0.002 0.000 0.196 443 E C 1.951 178.366 176.600 -0.309 0.000 1.003 443 E CA 2.086 58.105 56.400 -0.636 0.000 0.809 443 E CB -1.150 28.103 29.700 -0.745 0.000 0.755 443 E HN 0.662 nan 8.360 nan 0.000 0.449 444 Y N -0.447 119.757 120.300 -0.161 0.000 2.097 444 Y HA -0.259 4.290 4.550 -0.002 0.000 0.282 444 Y C 2.412 178.254 175.900 -0.096 0.000 1.152 444 Y CA 1.706 59.723 58.100 -0.139 0.000 1.136 444 Y CB -0.908 37.476 38.460 -0.126 0.000 0.975 444 Y HN 0.150 nan 8.280 nan 0.000 0.498 445 Y N 1.153 121.509 120.300 0.092 0.000 2.081 445 Y HA -0.341 4.208 4.550 -0.002 0.000 0.280 445 Y C 1.990 177.912 175.900 0.037 0.000 1.163 445 Y CA 2.212 60.371 58.100 0.098 0.000 1.135 445 Y CB -0.886 37.715 38.460 0.236 0.000 0.970 445 Y HN 0.195 nan 8.280 nan 0.000 0.498 446 N N -0.304 118.460 118.700 0.107 0.000 2.223 446 N HA -0.190 4.549 4.740 -0.002 0.000 0.185 446 N C 1.876 177.319 175.510 -0.112 0.000 1.016 446 N CA 1.205 54.245 53.050 -0.017 0.000 0.863 446 N CB -0.189 38.343 38.487 0.075 0.000 0.983 446 N HN 0.362 nan 8.380 nan 0.000 0.429 447 K N 0.575 120.905 120.400 -0.116 0.000 2.067 447 K HA 0.010 4.329 4.320 -0.002 0.000 0.203 447 K C 1.373 177.883 176.600 -0.149 0.000 1.048 447 K CA 0.736 56.943 56.287 -0.133 0.000 0.954 447 K CB 0.290 32.698 32.500 -0.154 0.000 0.737 447 K HN 0.038 nan 8.250 nan 0.000 0.444 448 L N -0.514 120.590 121.223 -0.199 0.000 2.463 448 L HA 0.216 4.555 4.340 -0.002 0.000 0.219 448 L C 1.478 178.228 176.870 -0.200 0.000 1.088 448 L CA 1.514 56.198 54.840 -0.259 0.000 0.849 448 L CB -0.185 41.543 42.059 -0.552 0.000 1.012 448 L HN 0.649 nan 8.230 nan 0.000 0.468 449 G N -0.019 108.631 108.800 -0.250 0.000 2.176 449 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.232 449 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.232 449 G C 0.086 174.953 174.900 -0.054 0.000 0.986 449 G CA 0.379 45.350 45.100 -0.216 0.000 0.643 449 G HN 0.440 nan 8.290 nan 0.000 0.522 450 Y N -2.695 117.571 120.300 -0.057 0.000 2.689 450 Y HA 0.675 5.224 4.550 -0.002 0.000 0.333 450 Y C -0.595 175.433 175.900 0.212 0.000 1.208 450 Y CA -1.686 56.497 58.100 0.138 0.000 1.055 450 Y CB 0.917 39.413 38.460 0.060 0.000 1.304 450 Y HN 0.392 nan 8.280 nan 0.000 0.455 451 V N 3.150 123.276 119.914 0.354 0.000 2.364 451 V HA 0.398 4.517 4.120 -0.002 0.000 0.272 451 V C -2.282 173.892 176.094 0.133 0.000 1.036 451 V CA -1.987 60.405 62.300 0.154 0.000 0.880 451 V CB 0.808 32.716 31.823 0.142 0.000 0.991 451 V HN 0.578 nan 8.190 nan 0.000 0.460 452 P HA -0.046 nan 4.420 nan 0.000 0.266 452 P C 0.111 177.413 177.300 0.004 0.000 1.193 452 P CA 0.242 63.363 63.100 0.035 0.000 0.770 452 P CB 0.382 31.927 31.700 -0.259 0.000 0.836 453 Y N 2.760 123.031 120.300 -0.048 0.000 2.561 453 Y HA -0.075 4.474 4.550 -0.002 0.000 0.291 453 Y C 0.723 176.569 175.900 -0.089 0.000 1.141 453 Y CA 1.124 59.169 58.100 -0.091 0.000 1.303 453 Y CB 0.006 38.416 38.460 -0.084 0.000 1.015 453 Y HN 0.271 nan 8.280 nan 0.000 0.547 454 D N -0.439 119.946 120.400 -0.026 0.000 2.593 454 D HA 0.061 4.700 4.640 -0.002 0.000 0.241 454 D C 0.397 176.625 176.300 -0.120 0.000 1.257 454 D CA 0.423 54.388 54.000 -0.059 0.000 0.828 454 D CB -0.516 40.319 40.800 0.059 0.000 1.049 454 D HN 0.204 nan 8.370 nan 0.000 0.490 455 V N -3.112 116.677 119.914 -0.207 0.000 3.085 455 V HA 0.459 4.578 4.120 -0.002 0.000 0.345 455 V C 0.379 176.379 176.094 -0.157 0.000 1.397 455 V CA -0.759 61.406 62.300 -0.224 0.000 1.165 455 V CB -0.123 31.375 31.823 -0.541 0.000 1.153 455 V HN -0.009 nan 8.190 nan 0.000 0.495 456 K N 0.229 120.544 120.400 -0.142 0.000 3.339 456 K HA -0.128 4.191 4.320 -0.002 0.000 0.299 456 K C -0.354 176.192 176.600 -0.090 0.000 1.270 456 K CA 1.090 57.318 56.287 -0.098 0.000 0.875 456 K CB -2.186 30.285 32.500 -0.048 0.000 1.298 456 K HN 0.801 nan 8.250 nan 0.000 0.485 457 I N 1.492 121.982 120.570 -0.132 0.000 2.411 457 I HA 0.221 4.390 4.170 -0.002 0.000 0.284 457 I C 0.157 176.194 176.117 -0.134 0.000 1.012 457 I CA -0.975 60.266 61.300 -0.098 0.000 1.119 457 I CB 1.443 39.397 38.000 -0.076 0.000 1.261 457 I HN -0.038 nan 8.210 nan 0.000 0.448 458 N N 4.894 123.533 118.700 -0.102 0.000 2.525 458 N HA 0.162 4.901 4.740 -0.002 0.000 0.271 458 N C 0.111 175.530 175.510 -0.151 0.000 1.194 458 N CA -0.062 52.911 53.050 -0.128 0.000 0.964 458 N CB 0.664 39.130 38.487 -0.035 0.000 1.126 458 N HN 0.499 nan 8.380 nan 0.000 0.452 459 E N -0.814 119.249 120.200 -0.229 0.000 2.694 459 E HA -0.242 4.107 4.350 -0.002 0.000 0.272 459 E C 0.641 177.094 176.600 -0.245 0.000 1.040 459 E CA 0.522 56.773 56.400 -0.248 0.000 0.809 459 E CB -1.415 28.188 29.700 -0.162 0.000 1.389 459 E HN 0.701 nan 8.360 nan 0.000 0.413 460 N N 0.032 118.593 118.700 -0.232 0.000 2.104 460 N HA -0.233 4.506 4.740 -0.002 0.000 0.190 460 N C 1.873 177.277 175.510 -0.177 0.000 1.024 460 N CA 1.520 54.472 53.050 -0.164 0.000 0.853 460 N CB -0.212 38.206 38.487 -0.115 0.000 1.008 460 N HN 0.289 nan 8.380 nan 0.000 0.424 461 A N 1.422 124.053 122.820 -0.315 0.000 1.898 461 A HA 0.173 4.492 4.320 -0.002 0.000 0.216 461 A C 2.555 179.992 177.584 -0.245 0.000 1.181 461 A CA 1.735 53.575 52.037 -0.329 0.000 0.620 461 A CB -0.829 17.720 19.000 -0.753 0.000 0.819 461 A HN 0.485 nan 8.150 nan 0.000 0.442 462 A N -0.155 122.427 122.820 -0.396 0.000 1.930 462 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 462 A C 2.240 179.740 177.584 -0.141 0.000 1.175 462 A CA 1.409 53.194 52.037 -0.420 0.000 0.627 462 A CB -0.421 18.207 19.000 -0.620 0.000 0.815 462 A HN 0.552 nan 8.150 nan 0.000 0.443 463 R N -0.824 119.530 120.500 -0.243 0.000 2.073 463 R HA -0.085 4.254 4.340 -0.002 0.000 0.234 463 R C 2.320 178.246 176.300 -0.624 0.000 1.134 463 R CA 1.856 57.643 56.100 -0.521 0.000 0.952 463 R CB -0.937 29.019 30.300 -0.574 0.000 0.850 463 R HN 0.511 nan 8.270 nan 0.000 0.433 464 T N 1.973 116.401 114.554 -0.209 0.000 2.635 464 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 464 T C 1.955 176.813 174.700 0.264 0.000 1.040 464 T CA 1.346 63.535 62.100 0.148 0.000 1.156 464 T CB -0.301 68.742 68.868 0.291 0.000 0.863 464 T HN 0.114 nan 8.240 nan 0.000 0.430 465 L N 0.596 121.962 121.223 0.238 0.000 2.012 465 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 465 L C 2.827 179.935 176.870 0.398 0.000 1.073 465 L CA 1.596 56.651 54.840 0.358 0.000 0.748 465 L CB -0.569 41.713 42.059 0.372 0.000 0.891 465 L HN 0.353 nan 8.230 nan 0.000 0.431 466 E N -1.052 119.344 120.200 0.327 0.000 2.107 466 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 466 E C 2.205 178.998 176.600 0.323 0.000 0.982 466 E CA 0.897 57.517 56.400 0.366 0.000 0.809 466 E CB -0.097 29.815 29.700 0.353 0.000 0.756 466 E HN 0.405 nan 8.360 nan 0.000 0.459 467 Y N 0.968 121.336 120.300 0.114 0.000 2.165 467 Y HA -0.216 4.333 4.550 -0.002 0.000 0.286 467 Y C 2.473 178.439 175.900 0.110 0.000 1.155 467 Y CA 0.714 58.780 58.100 -0.057 0.000 1.164 467 Y CB -1.193 36.953 38.460 -0.523 0.000 0.978 467 Y HN 0.037 nan 8.280 nan 0.000 0.513 468 A N -0.429 122.674 122.820 0.473 0.000 1.883 468 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 468 A C 2.195 179.914 177.584 0.225 0.000 1.186 468 A CA 1.926 54.249 52.037 0.477 0.000 0.624 468 A CB -1.523 17.842 19.000 0.608 0.000 0.822 468 A HN 0.543 nan 8.150 nan 0.000 0.444 469 Y N 1.318 121.662 120.300 0.073 0.000 2.242 469 Y HA -0.186 4.363 4.550 -0.002 0.000 0.291 469 Y C 1.801 177.622 175.900 -0.131 0.000 1.137 469 Y CA 1.688 59.641 58.100 -0.245 0.000 1.181 469 Y CB -0.344 38.164 38.460 0.081 0.000 0.989 469 Y HN 0.358 nan 8.280 nan 0.000 0.527 470 D N 0.507 120.739 120.400 -0.280 0.000 2.092 470 D HA -0.211 4.428 4.640 -0.002 0.000 0.193 470 D C 1.739 177.871 176.300 -0.280 0.000 0.994 470 D CA 1.813 55.585 54.000 -0.380 0.000 0.828 470 D CB -0.472 40.237 40.800 -0.152 0.000 0.963 470 D HN 0.452 nan 8.370 nan 0.000 0.450 471 D N -0.284 120.080 120.400 -0.060 0.000 2.149 471 D HA -0.162 4.477 4.640 -0.002 0.000 0.198 471 D C 1.894 178.188 176.300 -0.010 0.000 0.990 471 D CA 0.512 54.552 54.000 0.067 0.000 0.839 471 D CB -0.428 40.573 40.800 0.334 0.000 0.948 471 D HN 0.366 nan 8.370 nan 0.000 0.460 472 W N 1.429 122.545 121.300 -0.308 0.000 2.338 472 W HA -0.276 4.383 4.660 -0.002 0.000 0.304 472 W C 2.339 178.710 176.519 -0.247 0.000 1.212 472 W CA 1.303 58.431 57.345 -0.362 0.000 1.264 472 W CB -0.479 28.610 29.460 -0.617 0.000 1.142 472 W HN -0.032 nan 8.180 nan 0.000 0.512 473 C N 0.265 119.391 119.300 -0.290 0.000 2.429 473 C HA -0.204 4.255 4.460 -0.002 0.000 0.277 473 C C 2.706 177.385 174.990 -0.518 0.000 1.262 473 C CA 1.233 59.969 59.018 -0.471 0.000 1.733 473 C CB -1.523 25.930 27.740 -0.478 0.000 2.010 473 C HN 0.372 nan 8.230 nan 0.000 0.483 474 I N -0.026 120.247 120.570 -0.495 0.000 2.179 474 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 474 I C 2.536 178.352 176.117 -0.502 0.000 1.088 474 I CA 1.981 62.913 61.300 -0.615 0.000 1.357 474 I CB -0.687 36.723 38.000 -0.984 0.000 1.051 474 I HN 0.418 nan 8.210 nan 0.000 0.409 475 Y N 2.192 122.214 120.300 -0.462 0.000 2.151 475 Y HA -0.310 4.239 4.550 -0.002 0.000 0.284 475 Y C 2.695 178.386 175.900 -0.350 0.000 1.166 475 Y CA 1.590 59.538 58.100 -0.252 0.000 1.163 475 Y CB -0.248 38.107 38.460 -0.174 0.000 0.974 475 Y HN -0.019 nan 8.280 nan 0.000 0.511 476 R N 0.130 120.196 120.500 -0.723 0.000 2.073 476 R HA -0.164 4.175 4.340 -0.002 0.000 0.234 476 R C 2.272 178.225 176.300 -0.579 0.000 1.134 476 R CA 1.599 57.205 56.100 -0.822 0.000 0.952 476 R CB -1.234 28.494 30.300 -0.953 0.000 0.850 476 R HN 0.469 nan 8.270 nan 0.000 0.433 477 L N 0.832 121.768 121.223 -0.478 0.000 2.044 477 L HA 0.004 4.342 4.340 -0.002 0.000 0.205 477 L C 2.325 178.991 176.870 -0.341 0.000 1.075 477 L CA 1.892 56.498 54.840 -0.389 0.000 0.747 477 L CB -0.726 41.113 42.059 -0.367 0.000 0.903 477 L HN 0.138 nan 8.230 nan 0.000 0.435 478 A N -0.421 122.241 122.820 -0.264 0.000 1.917 478 A HA -0.320 3.999 4.320 -0.002 0.000 0.219 478 A C 2.440 179.855 177.584 -0.281 0.000 1.182 478 A CA 2.269 54.183 52.037 -0.205 0.000 0.633 478 A CB -0.685 18.300 19.000 -0.025 0.000 0.819 478 A HN 0.499 nan 8.150 nan 0.000 0.448 479 K N -0.595 119.583 120.400 -0.369 0.000 2.026 479 K HA -0.221 4.098 4.320 -0.002 0.000 0.208 479 K C 2.091 178.541 176.600 -0.249 0.000 1.048 479 K CA 1.752 57.838 56.287 -0.335 0.000 0.929 479 K CB -0.151 32.043 32.500 -0.511 0.000 0.713 479 K HN 0.485 nan 8.250 nan 0.000 0.439 480 E N 0.301 120.342 120.200 -0.264 0.000 2.097 480 E HA -0.189 4.160 4.350 -0.002 0.000 0.196 480 E C 1.350 177.846 176.600 -0.174 0.000 1.000 480 E CA 1.287 57.577 56.400 -0.183 0.000 0.804 480 E CB -0.087 29.513 29.700 -0.166 0.000 0.740 480 E HN 0.171 nan 8.360 nan 0.000 0.454 481 L N 0.755 121.826 121.223 -0.253 0.000 2.552 481 L HA 0.142 4.481 4.340 -0.002 0.000 0.227 481 L C 0.445 177.186 176.870 -0.215 0.000 1.146 481 L CA 0.930 55.611 54.840 -0.266 0.000 0.858 481 L CB -0.792 41.010 42.059 -0.428 0.000 0.969 481 L HN 0.139 nan 8.230 nan 0.000 0.451 482 K N -0.134 120.157 120.400 -0.182 0.000 3.096 482 K HA -0.195 4.124 4.320 -0.002 0.000 0.266 482 K C 0.086 176.600 176.600 -0.143 0.000 1.043 482 K CA 0.255 56.462 56.287 -0.134 0.000 0.758 482 K CB -0.862 31.578 32.500 -0.099 0.000 1.260 482 K HN 0.204 nan 8.250 nan 0.000 0.481 483 R N -0.165 120.224 120.500 -0.185 0.000 2.801 483 R HA 0.166 4.505 4.340 -0.002 0.000 0.273 483 R C -2.155 174.101 176.300 -0.074 0.000 1.080 483 R CA -1.694 54.306 56.100 -0.167 0.000 1.197 483 R CB -0.458 29.713 30.300 -0.215 0.000 1.109 483 R HN -0.039 nan 8.270 nan 0.000 0.535 484 P HA 0.001 nan 4.420 nan 0.000 0.266 484 P C 0.586 177.897 177.300 0.018 0.000 1.195 484 P CA 0.544 63.639 63.100 -0.008 0.000 0.768 484 P CB 0.367 32.069 31.700 0.004 0.000 0.838 485 K N 2.880 123.290 120.400 0.018 0.000 2.113 485 K HA -0.239 4.080 4.320 -0.002 0.000 0.208 485 K C 2.201 178.832 176.600 0.052 0.000 1.047 485 K CA 2.671 58.980 56.287 0.037 0.000 0.928 485 K CB -1.912 30.605 32.500 0.028 0.000 0.716 485 K HN 0.520 nan 8.250 nan 0.000 0.446 486 K N 1.186 121.608 120.400 0.036 0.000 2.057 486 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 486 K C 2.190 178.815 176.600 0.042 0.000 1.049 486 K CA 1.765 58.070 56.287 0.029 0.000 0.931 486 K CB -0.601 31.907 32.500 0.013 0.000 0.714 486 K HN 0.788 nan 8.250 nan 0.000 0.440 487 E N -0.188 120.056 120.200 0.073 0.000 2.031 487 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 487 E C 2.147 178.884 176.600 0.228 0.000 0.994 487 E CA 1.353 57.840 56.400 0.144 0.000 0.800 487 E CB -0.292 29.528 29.700 0.200 0.000 0.752 487 E HN 0.587 nan 8.360 nan 0.000 0.447 488 I N 0.893 121.582 120.570 0.199 0.000 2.208 488 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 488 I C 2.412 178.722 176.117 0.321 0.000 1.097 488 I CA 0.993 62.442 61.300 0.249 0.000 1.363 488 I CB -0.245 37.833 38.000 0.130 0.000 1.051 488 I HN -0.001 nan 8.210 nan 0.000 0.413 489 S N 0.791 116.608 115.700 0.195 0.000 2.402 489 S HA -0.141 4.328 4.470 -0.002 0.000 0.229 489 S C 1.903 176.563 174.600 0.101 0.000 1.021 489 S CA 1.046 59.339 58.200 0.156 0.000 0.974 489 S CB -0.409 62.842 63.200 0.085 0.000 0.800 489 S HN 0.327 nan 8.310 nan 0.000 0.484 490 L N 0.832 122.065 121.223 0.017 0.000 2.046 490 L HA 0.036 4.375 4.340 -0.002 0.000 0.208 490 L C 1.730 178.473 176.870 -0.212 0.000 1.077 490 L CA 1.806 56.547 54.840 -0.165 0.000 0.747 490 L CB -0.669 41.178 42.059 -0.353 0.000 0.896 490 L HN 0.184 nan 8.230 nan 0.000 0.432 491 F N -0.388 119.633 119.950 0.118 0.000 2.293 491 F HA 0.072 4.598 4.527 -0.002 0.000 0.297 491 F C 2.486 178.347 175.800 0.101 0.000 1.089 491 F CA 0.872 58.941 58.000 0.115 0.000 1.377 491 F CB -1.194 37.875 39.000 0.114 0.000 1.051 491 F HN 0.154 nan 8.300 nan 0.000 0.511 492 A N 0.176 123.174 122.820 0.296 0.000 1.940 492 A HA -0.253 4.065 4.320 -0.002 0.000 0.219 492 A C 2.300 180.018 177.584 0.223 0.000 1.176 492 A CA 1.982 54.097 52.037 0.131 0.000 0.631 492 A CB -0.734 18.384 19.000 0.196 0.000 0.814 492 A HN 0.362 nan 8.150 nan 0.000 0.446 493 K N -0.522 119.964 120.400 0.143 0.000 2.025 493 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 493 K C 2.233 178.889 176.600 0.094 0.000 1.049 493 K CA 1.316 57.658 56.287 0.092 0.000 0.933 493 K CB -0.197 32.314 32.500 0.018 0.000 0.714 493 K HN 0.411 nan 8.250 nan 0.000 0.438 494 R N -0.050 120.502 120.500 0.088 0.000 2.148 494 R HA -0.020 4.319 4.340 -0.002 0.000 0.227 494 R C 2.249 178.687 176.300 0.229 0.000 1.103 494 R CA 0.889 57.059 56.100 0.116 0.000 0.983 494 R CB -0.221 30.168 30.300 0.148 0.000 0.874 494 R HN 0.257 nan 8.270 nan 0.000 0.451 495 A N 0.722 123.680 122.820 0.231 0.000 2.076 495 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 495 A C 1.902 179.759 177.584 0.456 0.000 1.160 495 A CA 1.145 53.350 52.037 0.281 0.000 0.653 495 A CB -0.214 18.774 19.000 -0.021 0.000 0.801 495 A HN 0.144 nan 8.150 nan 0.000 0.455 496 M N -0.052 119.711 119.600 0.271 0.000 2.595 496 M HA 0.007 4.485 4.480 -0.002 0.000 0.248 496 M C 1.001 177.187 176.300 -0.190 0.000 1.119 496 M CA 0.417 55.733 55.300 0.026 0.000 1.079 496 M CB -1.026 31.584 32.600 0.017 0.000 1.472 496 M HN 0.403 nan 8.290 nan 0.000 0.501 497 N N 0.875 119.606 118.700 0.053 0.000 2.348 497 N HA -0.191 4.548 4.740 -0.002 0.000 0.185 497 N C 1.590 177.170 175.510 0.117 0.000 1.019 497 N CA 1.227 54.318 53.050 0.069 0.000 0.880 497 N CB -0.467 38.108 38.487 0.147 0.000 0.965 497 N HN 0.638 nan 8.380 nan 0.000 0.437 498 Y N 0.968 121.427 120.300 0.264 0.000 2.365 498 Y HA -0.092 4.456 4.550 -0.002 0.000 0.287 498 Y C 1.826 177.837 175.900 0.186 0.000 1.162 498 Y CA 0.995 59.236 58.100 0.235 0.000 1.260 498 Y CB -0.518 38.081 38.460 0.231 0.000 0.976 498 Y HN -0.104 nan 8.280 nan 0.000 0.548 499 K N 0.636 120.843 120.400 -0.323 0.000 2.211 499 K HA -0.112 4.207 4.320 -0.002 0.000 0.203 499 K C 1.345 177.975 176.600 0.049 0.000 1.050 499 K CA 1.136 57.343 56.287 -0.133 0.000 0.945 499 K CB -0.259 32.057 32.500 -0.306 0.000 0.732 499 K HN 0.454 nan 8.250 nan 0.000 0.451 500 N N 0.879 119.598 118.700 0.032 0.000 2.520 500 N HA -0.097 4.641 4.740 -0.002 0.000 0.185 500 N C 1.195 176.685 175.510 -0.033 0.000 1.068 500 N CA 0.913 53.962 53.050 -0.002 0.000 0.911 500 N CB 0.161 38.680 38.487 0.054 0.000 0.961 500 N HN 0.236 nan 8.380 nan 0.000 0.446 501 L N -0.636 120.667 121.223 0.133 0.000 2.808 501 L HA 0.277 4.616 4.340 -0.002 0.000 0.246 501 L C -0.027 176.986 176.870 0.239 0.000 1.153 501 L CA -0.344 54.612 54.840 0.194 0.000 0.956 501 L CB 0.142 42.278 42.059 0.128 0.000 1.270 501 L HN -0.044 nan 8.230 nan 0.000 0.528 502 F N 1.711 121.731 119.950 0.116 0.000 2.420 502 F HA 0.225 4.750 4.527 -0.002 0.000 0.352 502 F C 0.352 176.043 175.800 -0.182 0.000 1.108 502 F CA -0.630 57.348 58.000 -0.038 0.000 1.162 502 F CB 0.720 39.727 39.000 0.011 0.000 1.118 502 F HN -0.094 nan 8.300 nan 0.000 0.510 503 D N 6.068 125.905 120.400 -0.939 0.000 2.329 503 D HA 0.104 4.743 4.640 -0.002 0.000 0.232 503 D C 0.775 176.769 176.300 -0.510 0.000 1.088 503 D CA -0.403 53.058 54.000 -0.899 0.000 0.835 503 D CB 1.444 41.496 40.800 -1.247 0.000 1.078 503 D HN 0.718 nan 8.370 nan 0.000 0.495 504 K N 3.301 123.705 120.400 0.007 0.000 2.057 504 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 504 K C 1.091 177.700 176.600 0.016 0.000 1.049 504 K CA 1.152 57.563 56.287 0.207 0.000 0.931 504 K CB 0.162 32.754 32.500 0.152 0.000 0.714 504 K HN 0.269 nan 8.250 nan 0.000 0.440 505 E N 0.771 120.914 120.200 -0.094 0.000 2.047 505 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 505 E C 1.974 178.505 176.600 -0.116 0.000 0.987 505 E CA 1.980 58.330 56.400 -0.084 0.000 0.799 505 E CB 0.035 29.682 29.700 -0.088 0.000 0.752 505 E HN 0.518 nan 8.360 nan 0.000 0.449 506 S N -0.330 115.237 115.700 -0.221 0.000 2.446 506 S HA 0.030 4.499 4.470 -0.002 0.000 0.225 506 S C 0.728 175.134 174.600 -0.323 0.000 1.016 506 S CA 0.532 58.600 58.200 -0.220 0.000 0.943 506 S CB -0.027 63.073 63.200 -0.166 0.000 0.786 506 S HN 0.223 nan 8.310 nan 0.000 0.508 507 K N 0.277 120.423 120.400 -0.424 0.000 3.281 507 K HA -0.116 4.203 4.320 -0.002 0.000 0.295 507 K C -0.882 175.228 176.600 -0.817 0.000 1.233 507 K CA 0.598 56.615 56.287 -0.450 0.000 0.866 507 K CB -1.873 30.547 32.500 -0.133 0.000 1.265 507 K HN 0.459 nan 8.250 nan 0.000 0.482 508 L N 0.293 120.929 121.223 -0.978 0.000 2.333 508 L HA 0.509 4.848 4.340 -0.002 0.000 0.263 508 L C 0.428 176.798 176.870 -0.833 0.000 1.014 508 L CA -1.404 52.917 54.840 -0.865 0.000 0.820 508 L CB 1.377 43.036 42.059 -0.668 0.000 1.352 508 L HN -0.108 nan 8.230 nan 0.000 0.421 509 M N 2.059 121.341 119.600 -0.531 0.000 2.245 509 M HA 0.281 4.760 4.480 -0.002 0.000 0.344 509 M C -0.229 175.987 176.300 -0.140 0.000 1.170 509 M CA 0.600 55.754 55.300 -0.242 0.000 1.135 509 M CB 0.379 32.984 32.600 0.009 0.000 1.574 509 M HN 0.543 nan 8.290 nan 0.000 0.452 510 R N 0.447 120.832 120.500 -0.190 0.000 2.643 510 R HA 0.546 4.885 4.340 -0.002 0.000 0.269 510 R C -0.413 175.792 176.300 -0.158 0.000 1.037 510 R CA -0.519 55.379 56.100 -0.337 0.000 0.894 510 R CB 1.371 31.012 30.300 -1.099 0.000 1.238 510 R HN 0.872 nan 8.270 nan 0.000 0.459 511 G N 2.644 111.315 108.800 -0.216 0.000 2.432 511 G HA2 0.151 4.110 3.960 -0.002 0.000 0.239 511 G HA3 0.151 4.110 3.960 -0.002 0.000 0.239 511 G C -0.742 174.076 174.900 -0.137 0.000 1.291 511 G CA -0.207 44.788 45.100 -0.175 0.000 0.863 511 G HN 0.558 nan 8.290 nan 0.000 0.560 512 R N 1.693 122.136 120.500 -0.096 0.000 2.561 512 R HA 0.203 4.541 4.340 -0.002 0.000 0.297 512 R C -0.275 176.017 176.300 -0.013 0.000 0.969 512 R CA -0.854 55.090 56.100 -0.261 0.000 0.879 512 R CB 1.037 30.855 30.300 -0.803 0.000 1.178 512 R HN 0.623 nan 8.270 nan 0.000 0.445 513 N N 1.803 120.490 118.700 -0.022 0.000 2.381 513 N HA -0.054 4.684 4.740 -0.002 0.000 0.254 513 N C 0.577 176.176 175.510 0.148 0.000 1.264 513 N CA -0.113 52.989 53.050 0.086 0.000 0.942 513 N CB 0.951 39.464 38.487 0.042 0.000 1.190 513 N HN 0.713 nan 8.380 nan 0.000 0.495 514 E N 0.443 120.694 120.200 0.086 0.000 2.153 514 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 514 E C 0.471 177.116 176.600 0.075 0.000 0.988 514 E CA 1.290 57.727 56.400 0.060 0.000 0.811 514 E CB 0.030 29.740 29.700 0.017 0.000 0.746 514 E HN 0.583 nan 8.360 nan 0.000 0.466 515 D N -1.214 119.214 120.400 0.047 0.000 2.371 515 D HA -0.036 4.603 4.640 -0.002 0.000 0.221 515 D C 1.321 177.629 176.300 0.013 0.000 0.986 515 D CA 1.094 55.108 54.000 0.023 0.000 0.899 515 D CB 0.111 40.915 40.800 0.008 0.000 0.902 515 D HN 0.354 nan 8.370 nan 0.000 0.530 516 G N -0.548 108.269 108.800 0.027 0.000 2.213 516 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.236 516 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.236 516 G C 0.426 175.184 174.900 -0.238 0.000 0.991 516 G CA 0.263 45.326 45.100 -0.061 0.000 0.629 516 G HN 0.695 nan 8.290 nan 0.000 0.517 517 T N 0.493 114.946 114.554 -0.168 0.000 2.884 517 T HA 0.605 4.954 4.350 -0.002 0.000 0.298 517 T C 0.407 174.955 174.700 -0.254 0.000 0.998 517 T CA -0.531 61.461 62.100 -0.180 0.000 1.124 517 T CB 1.489 70.313 68.868 -0.074 0.000 0.931 517 T HN 0.209 nan 8.240 nan 0.000 0.531 518 F N 1.961 121.799 119.950 -0.186 0.000 2.539 518 F HA 0.165 4.691 4.527 -0.002 0.000 0.340 518 F C 1.278 176.919 175.800 -0.265 0.000 1.185 518 F CA -0.262 57.572 58.000 -0.276 0.000 1.333 518 F CB 0.533 39.335 39.000 -0.330 0.000 1.152 518 F HN 0.584 nan 8.300 nan 0.000 0.602 519 Q N 2.031 121.748 119.800 -0.138 0.000 2.327 519 Q HA 0.293 4.632 4.340 -0.002 0.000 0.254 519 Q C -1.010 174.884 176.000 -0.177 0.000 0.952 519 Q CA 0.007 55.644 55.803 -0.275 0.000 0.884 519 Q CB 1.336 29.600 28.738 -0.791 0.000 1.224 519 Q HN 0.727 nan 8.270 nan 0.000 0.422 520 S N 2.575 118.218 115.700 -0.095 0.000 2.751 520 S HA 0.622 5.091 4.470 -0.002 0.000 0.310 520 S C -2.492 172.114 174.600 0.009 0.000 1.128 520 S CA -0.979 57.210 58.200 -0.018 0.000 0.931 520 S CB 1.142 64.342 63.200 0.000 0.000 1.177 520 S HN 0.819 nan 8.310 nan 0.000 0.530 521 P HA -0.111 nan 4.420 nan 0.000 0.267 521 P C -1.266 176.099 177.300 0.108 0.000 1.158 521 P CA 0.272 63.408 63.100 0.059 0.000 0.756 521 P CB 0.015 31.744 31.700 0.047 0.000 0.766 522 F N 2.305 122.211 119.950 -0.075 0.000 2.402 522 F HA 0.366 4.892 4.527 -0.002 0.000 0.355 522 F C -0.488 175.280 175.800 -0.053 0.000 1.123 522 F CA -1.187 56.755 58.000 -0.098 0.000 1.021 522 F CB 1.003 39.917 39.000 -0.144 0.000 1.160 522 F HN 0.169 nan 8.300 nan 0.000 0.451 523 S N 8.674 124.167 115.700 -0.346 0.000 2.520 523 S HA 0.297 4.766 4.470 -0.002 0.000 0.324 523 S C -2.069 172.158 174.600 -0.623 0.000 1.069 523 S CA -1.028 56.925 58.200 -0.411 0.000 1.121 523 S CB 1.352 64.490 63.200 -0.104 0.000 0.971 523 S HN 0.471 nan 8.310 nan 0.000 0.463 524 P HA 0.039 nan 4.420 nan 0.000 0.222 524 P C 0.642 177.833 177.300 -0.181 0.000 1.147 524 P CA 0.707 63.400 63.100 -0.679 0.000 0.790 524 P CB 0.119 31.505 31.700 -0.524 0.000 0.780 525 L N -1.616 119.576 121.223 -0.053 0.000 2.592 525 L HA 0.140 4.479 4.340 -0.002 0.000 0.227 525 L C 1.192 178.201 176.870 0.230 0.000 1.127 525 L CA -0.144 54.761 54.840 0.108 0.000 0.884 525 L CB -0.244 41.887 42.059 0.119 0.000 1.065 525 L HN -0.076 nan 8.230 nan 0.000 0.457 526 K N 0.226 120.721 120.400 0.159 0.000 2.270 526 K HA 0.080 4.399 4.320 -0.002 0.000 0.276 526 K C -1.168 175.669 176.600 0.395 0.000 1.023 526 K CA -0.474 55.999 56.287 0.309 0.000 0.955 526 K CB 0.695 33.322 32.500 0.212 0.000 0.975 526 K HN -0.135 nan 8.250 nan 0.000 0.471 527 W N 2.564 124.019 121.300 0.258 0.000 2.512 527 W HA 0.422 5.081 4.660 -0.002 0.000 0.335 527 W C 0.785 177.467 176.519 0.272 0.000 1.088 527 W CA 0.773 58.314 57.345 0.327 0.000 1.236 527 W CB 1.084 30.787 29.460 0.406 0.000 1.307 527 W HN 1.005 nan 8.180 nan 0.000 0.567 528 G N 1.952 110.985 108.800 0.388 0.000 2.528 528 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.262 528 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.262 528 G C 0.563 175.147 174.900 -0.527 0.000 1.200 528 G CA 0.886 45.900 45.100 -0.143 0.000 0.951 528 G HN 0.680 nan 8.290 nan 0.000 0.566 529 D N -2.305 117.183 120.400 -1.520 0.000 4.372 529 D HA -0.260 4.379 4.640 -0.002 0.000 0.169 529 D C 2.209 178.227 176.300 -0.470 0.000 0.680 529 D CA 4.126 57.597 54.000 -0.881 0.000 1.152 529 D CB -1.554 39.065 40.800 -0.301 0.000 0.585 529 D HN 1.804 nan 8.370 nan 0.000 0.493 530 A N -0.252 122.391 122.820 -0.295 0.000 2.015 530 A HA 0.194 4.513 4.320 -0.002 0.000 0.219 530 A C 1.195 178.279 177.584 -0.833 0.000 1.163 530 A CA 1.511 53.226 52.037 -0.536 0.000 0.646 530 A CB -0.274 18.312 19.000 -0.690 0.000 0.806 530 A HN 0.262 nan 8.150 nan 0.000 0.448 531 F N -1.383 118.450 119.950 -0.195 0.000 2.613 531 F HA 0.507 5.033 4.527 -0.002 0.000 0.342 531 F C 0.639 176.348 175.800 -0.151 0.000 1.066 531 F CA -0.410 57.434 58.000 -0.260 0.000 1.002 531 F CB 1.263 40.162 39.000 -0.168 0.000 1.319 531 F HN -0.127 nan 8.300 nan 0.000 0.495 532 T N -1.998 112.661 114.554 0.176 0.000 2.788 532 T HA 0.403 4.752 4.350 -0.002 0.000 0.296 532 T C -0.557 174.371 174.700 0.381 0.000 1.009 532 T CA -0.571 61.661 62.100 0.220 0.000 0.949 532 T CB 0.587 69.514 68.868 0.099 0.000 0.946 532 T HN 0.693 nan 8.240 nan 0.000 0.453 533 E N 1.494 121.938 120.200 0.408 0.000 2.228 533 E HA -0.094 4.255 4.350 -0.002 0.000 0.213 533 E C 0.389 177.129 176.600 0.232 0.000 1.282 533 E CA 0.859 57.508 56.400 0.416 0.000 0.707 533 E CB -1.540 28.296 29.700 0.225 0.000 1.150 533 E HN 1.262 nan 8.360 nan 0.000 0.362 534 G N 0.150 108.962 108.800 0.020 0.000 2.349 534 G HA2 0.426 4.385 3.960 -0.002 0.000 0.294 534 G HA3 0.426 4.385 3.960 -0.002 0.000 0.294 534 G C -1.457 173.156 174.900 -0.479 0.000 1.380 534 G CA -0.363 44.441 45.100 -0.494 0.000 0.811 534 G HN 0.181 nan 8.290 nan 0.000 0.519 535 N N -1.662 116.618 118.700 -0.700 0.000 2.966 535 N HA 0.589 5.328 4.740 -0.002 0.000 0.314 535 N C 1.172 176.115 175.510 -0.945 0.000 1.397 535 N CA 0.087 52.743 53.050 -0.657 0.000 0.776 535 N CB 1.156 39.318 38.487 -0.542 0.000 1.576 535 N HN 0.511 nan 8.380 nan 0.000 0.592 536 S N -1.108 114.034 115.700 -0.929 0.000 2.387 536 S HA -0.147 4.322 4.470 -0.002 0.000 0.230 536 S C 0.914 175.083 174.600 -0.718 0.000 1.035 536 S CA 1.346 58.986 58.200 -0.934 0.000 1.014 536 S CB -0.587 62.376 63.200 -0.396 0.000 0.836 536 S HN 0.564 nan 8.310 nan 0.000 0.466 537 W N 0.730 121.657 121.300 -0.621 0.000 2.421 537 W HA -0.025 4.634 4.660 -0.002 0.000 0.270 537 W C 2.160 178.489 176.519 -0.317 0.000 1.233 537 W CA 1.203 58.262 57.345 -0.477 0.000 1.226 537 W CB -0.233 28.956 29.460 -0.452 0.000 1.121 537 W HN 0.596 nan 8.180 nan 0.000 0.579 538 H N -4.070 114.935 119.070 -0.107 0.000 2.418 538 H HA 0.004 4.559 4.556 -0.002 0.000 0.300 538 H C 1.385 176.637 175.328 -0.128 0.000 1.041 538 H CA 1.102 57.092 56.048 -0.098 0.000 1.364 538 H CB -0.399 29.183 29.762 -0.301 0.000 1.439 538 H HN 0.037 nan 8.280 nan 0.000 0.540 539 Y N 0.906 121.070 120.300 -0.226 0.000 2.457 539 Y HA -0.112 4.437 4.550 -0.002 0.000 0.292 539 Y C 2.277 178.056 175.900 -0.201 0.000 1.125 539 Y CA 0.794 58.806 58.100 -0.147 0.000 1.254 539 Y CB 0.252 38.623 38.460 -0.147 0.000 1.012 539 Y HN 0.118 nan 8.280 nan 0.000 0.555 540 T N -0.836 113.495 114.554 -0.370 0.000 2.897 540 T HA -0.239 4.109 4.350 -0.002 0.000 0.271 540 T C 0.786 175.142 174.700 -0.574 0.000 1.084 540 T CA 1.572 63.332 62.100 -0.566 0.000 1.123 540 T CB -0.464 67.819 68.868 -0.974 0.000 0.865 540 T HN 0.495 nan 8.240 nan 0.000 0.496 541 W N 1.213 122.444 121.300 -0.116 0.000 3.256 541 W HA 0.275 4.933 4.660 -0.002 0.000 0.269 541 W C 0.990 177.413 176.519 -0.161 0.000 1.310 541 W CA -0.558 56.704 57.345 -0.138 0.000 1.673 541 W CB -0.179 29.143 29.460 -0.229 0.000 1.115 541 W HN -0.055 nan 8.180 nan 0.000 0.686 542 S N 1.327 116.981 115.700 -0.078 0.000 4.183 542 S HA 0.225 4.694 4.470 -0.002 0.000 0.195 542 S C 0.184 174.498 174.600 -0.476 0.000 1.421 542 S CA 0.025 57.967 58.200 -0.430 0.000 0.920 542 S CB -0.306 62.906 63.200 0.020 0.000 1.525 542 S HN -0.050 nan 8.310 nan 0.000 0.447 543 V N 2.881 122.420 119.914 -0.624 0.000 2.575 543 V HA 0.196 4.315 4.120 -0.002 0.000 0.281 543 V C 0.363 176.174 176.094 -0.472 0.000 1.087 543 V CA -0.467 61.531 62.300 -0.504 0.000 1.193 543 V CB -0.693 30.704 31.823 -0.710 0.000 1.426 543 V HN 0.641 nan 8.190 nan 0.000 0.623 544 F N 0.536 120.358 119.950 -0.213 0.000 2.154 544 F HA -0.211 4.315 4.527 -0.002 0.000 0.301 544 F C 2.548 178.203 175.800 -0.242 0.000 1.087 544 F CA 2.094 59.904 58.000 -0.316 0.000 1.274 544 F CB -0.555 38.064 39.000 -0.635 0.000 1.009 544 F HN 0.629 nan 8.300 nan 0.000 0.485 545 H N -1.997 116.952 119.070 -0.202 0.000 2.535 545 H HA 0.121 4.676 4.556 -0.002 0.000 0.273 545 H C -0.105 175.152 175.328 -0.118 0.000 0.983 545 H CA 1.044 56.802 56.048 -0.482 0.000 1.238 545 H CB -0.316 28.701 29.762 -1.243 0.000 1.412 545 H HN 0.218 nan 8.280 nan 0.000 0.562 546 D N 0.441 120.501 120.400 -0.566 0.000 2.849 546 D HA 0.237 4.876 4.640 -0.002 0.000 0.314 546 D C -2.040 174.050 176.300 -0.350 0.000 1.210 546 D CA -1.992 51.795 54.000 -0.354 0.000 0.756 546 D CB 1.011 41.623 40.800 -0.313 0.000 1.222 546 D HN 0.008 nan 8.370 nan 0.000 0.521 547 P HA -0.157 nan 4.420 nan 0.000 0.216 547 P C 1.405 178.545 177.300 -0.267 0.000 1.153 547 P CA 0.990 63.876 63.100 -0.356 0.000 0.848 547 P CB 0.438 31.725 31.700 -0.689 0.000 0.787 548 Q N 0.139 119.855 119.800 -0.140 0.000 2.096 548 Q HA -0.115 4.224 4.340 -0.002 0.000 0.204 548 Q C 2.165 178.098 176.000 -0.112 0.000 0.982 548 Q CA 2.340 58.067 55.803 -0.127 0.000 0.850 548 Q CB -1.604 27.096 28.738 -0.063 0.000 0.901 548 Q HN 0.176 nan 8.270 nan 0.000 0.422 549 G N 0.392 109.153 108.800 -0.066 0.000 2.442 549 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.219 549 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.219 549 G C 1.304 176.211 174.900 0.012 0.000 1.141 549 G CA 0.970 46.093 45.100 0.039 0.000 0.763 549 G HN 0.412 nan 8.290 nan 0.000 0.554 550 L N 0.660 121.830 121.223 -0.088 0.000 2.044 550 L HA 0.206 4.545 4.340 -0.002 0.000 0.205 550 L C 2.680 179.553 176.870 0.006 0.000 1.075 550 L CA 1.138 55.956 54.840 -0.037 0.000 0.747 550 L CB -0.523 41.517 42.059 -0.032 0.000 0.903 550 L HN 0.236 nan 8.230 nan 0.000 0.435 551 I N 0.015 120.500 120.570 -0.141 0.000 2.194 551 I HA -0.354 3.815 4.170 -0.002 0.000 0.246 551 I C 2.024 178.114 176.117 -0.044 0.000 1.093 551 I CA 1.551 62.740 61.300 -0.185 0.000 1.355 551 I CB -0.526 37.211 38.000 -0.439 0.000 1.046 551 I HN 0.340 nan 8.210 nan 0.000 0.413 552 D N 0.616 120.967 120.400 -0.081 0.000 2.097 552 D HA -0.132 4.507 4.640 -0.002 0.000 0.195 552 D C 2.241 178.464 176.300 -0.129 0.000 0.989 552 D CA 1.138 55.092 54.000 -0.077 0.000 0.827 552 D CB -0.317 40.438 40.800 -0.074 0.000 0.966 552 D HN 0.197 nan 8.370 nan 0.000 0.456 553 L N -0.088 120.988 121.223 -0.245 0.000 2.187 553 L HA -0.068 4.271 4.340 -0.002 0.000 0.213 553 L C 2.218 178.844 176.870 -0.407 0.000 1.100 553 L CA 1.142 55.636 54.840 -0.576 0.000 0.765 553 L CB -1.308 39.956 42.059 -1.326 0.000 0.904 553 L HN 0.129 nan 8.230 nan 0.000 0.437 554 M N -0.491 119.066 119.600 -0.071 0.000 2.595 554 M HA 0.150 4.629 4.480 -0.002 0.000 0.248 554 M C 0.879 177.252 176.300 0.121 0.000 1.119 554 M CA 0.712 56.112 55.300 0.167 0.000 1.079 554 M CB 0.099 32.876 32.600 0.295 0.000 1.472 554 M HN 0.482 nan 8.290 nan 0.000 0.501 555 G N 1.339 110.172 108.800 0.055 0.000 2.467 555 G HA2 0.104 4.063 3.960 -0.002 0.000 0.242 555 G HA3 0.104 4.063 3.960 -0.002 0.000 0.242 555 G C 0.218 175.160 174.900 0.071 0.000 1.127 555 G CA -0.147 44.984 45.100 0.051 0.000 0.924 555 G HN 0.876 nan 8.290 nan 0.000 0.499 556 G N -0.271 108.564 108.800 0.059 0.000 2.730 556 G HA2 0.164 4.123 3.960 -0.002 0.000 0.686 556 G HA3 0.164 4.123 3.960 -0.002 0.000 0.686 556 G C 0.928 175.896 174.900 0.113 0.000 1.343 556 G CA 0.428 45.565 45.100 0.061 0.000 0.826 556 G HN 1.635 nan 8.290 nan 0.000 0.582 557 K N 0.041 120.497 120.400 0.093 0.000 2.057 557 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 557 K C 1.873 178.612 176.600 0.231 0.000 1.049 557 K CA 2.211 58.584 56.287 0.145 0.000 0.931 557 K CB -0.137 32.417 32.500 0.091 0.000 0.714 557 K HN 0.478 nan 8.250 nan 0.000 0.440 558 E N 1.389 121.692 120.200 0.173 0.000 2.049 558 E HA -0.145 4.204 4.350 -0.002 0.000 0.198 558 E C 2.137 178.853 176.600 0.193 0.000 1.007 558 E CA 1.947 58.451 56.400 0.173 0.000 0.809 558 E CB -0.325 29.453 29.700 0.131 0.000 0.749 558 E HN 0.321 nan 8.360 nan 0.000 0.450 559 M N -0.664 119.046 119.600 0.183 0.000 2.213 559 M HA -0.107 4.372 4.480 -0.002 0.000 0.263 559 M C 2.069 178.507 176.300 0.229 0.000 1.062 559 M CA 1.162 56.569 55.300 0.179 0.000 1.105 559 M CB -0.277 32.413 32.600 0.151 0.000 1.385 559 M HN 0.119 nan 8.290 nan 0.000 0.417 560 F N 0.734 120.759 119.950 0.125 0.000 2.102 560 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 560 F C 2.097 177.998 175.800 0.168 0.000 1.105 560 F CA 1.473 59.566 58.000 0.155 0.000 1.239 560 F CB -0.230 38.846 39.000 0.127 0.000 0.991 560 F HN -0.231 nan 8.300 nan 0.000 0.474 561 V N -0.122 119.981 119.914 0.316 0.000 2.407 561 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 561 V C 2.308 178.502 176.094 0.166 0.000 1.055 561 V CA 2.348 64.782 62.300 0.223 0.000 1.049 561 V CB -1.095 30.910 31.823 0.303 0.000 0.662 561 V HN 0.445 nan 8.190 nan 0.000 0.455 562 T N -0.339 114.316 114.554 0.168 0.000 2.720 562 T HA -0.299 4.050 4.350 -0.002 0.000 0.268 562 T C 1.873 176.663 174.700 0.151 0.000 1.037 562 T CA 2.257 64.449 62.100 0.154 0.000 1.144 562 T CB -0.313 68.640 68.868 0.142 0.000 0.864 562 T HN 0.308 nan 8.240 nan 0.000 0.444 563 M N 0.577 120.259 119.600 0.136 0.000 2.086 563 M HA 0.038 4.517 4.480 -0.002 0.000 0.261 563 M C 2.139 178.596 176.300 0.262 0.000 1.067 563 M CA 1.591 57.016 55.300 0.208 0.000 1.116 563 M CB -0.441 32.233 32.600 0.124 0.000 1.348 563 M HN 0.173 nan 8.290 nan 0.000 0.407 564 M N -0.429 119.176 119.600 0.009 0.000 2.065 564 M HA -0.256 4.223 4.480 -0.002 0.000 0.259 564 M C 1.646 177.957 176.300 0.017 0.000 1.069 564 M CA 1.798 56.950 55.300 -0.246 0.000 1.110 564 M CB -1.082 31.103 32.600 -0.691 0.000 1.328 564 M HN 0.211 nan 8.290 nan 0.000 0.405 565 D N 0.518 121.024 120.400 0.177 0.000 2.182 565 D HA -0.115 4.524 4.640 -0.002 0.000 0.201 565 D C 2.010 178.421 176.300 0.184 0.000 0.986 565 D CA 1.842 56.013 54.000 0.285 0.000 0.847 565 D CB -0.232 40.718 40.800 0.250 0.000 0.942 565 D HN 0.419 nan 8.370 nan 0.000 0.467 566 S N -0.444 115.307 115.700 0.086 0.000 2.522 566 S HA -0.018 4.451 4.470 -0.002 0.000 0.227 566 S C 2.092 176.523 174.600 -0.282 0.000 0.986 566 S CA 0.090 58.261 58.200 -0.047 0.000 0.929 566 S CB -0.109 63.079 63.200 -0.019 0.000 0.769 566 S HN 0.036 nan 8.310 nan 0.000 0.529 567 V N 1.014 120.765 119.914 -0.272 0.000 2.295 567 V HA -0.125 3.994 4.120 -0.002 0.000 0.246 567 V C 2.055 177.814 176.094 -0.558 0.000 1.049 567 V CA 1.921 63.922 62.300 -0.497 0.000 1.024 567 V CB -0.927 30.582 31.823 -0.523 0.000 0.648 567 V HN 0.546 nan 8.190 nan 0.000 0.447 568 F N 0.301 120.068 119.950 -0.305 0.000 2.293 568 F HA 0.127 4.653 4.527 -0.002 0.000 0.297 568 F C 2.330 178.056 175.800 -0.123 0.000 1.089 568 F CA 0.971 58.783 58.000 -0.314 0.000 1.377 568 F CB -0.734 37.875 39.000 -0.652 0.000 1.051 568 F HN 0.077 nan 8.300 nan 0.000 0.511 569 A N 0.266 123.130 122.820 0.073 0.000 1.970 569 A HA 0.077 4.395 4.320 -0.002 0.000 0.216 569 A C 1.128 178.705 177.584 -0.012 0.000 1.170 569 A CA 0.862 52.939 52.037 0.067 0.000 0.645 569 A CB -1.041 18.000 19.000 0.069 0.000 0.816 569 A HN 0.102 nan 8.150 nan 0.000 0.447 570 V N -1.841 118.005 119.914 -0.114 0.000 2.732 570 V HA 0.466 4.585 4.120 -0.002 0.000 0.297 570 V C -2.557 173.483 176.094 -0.091 0.000 1.060 570 V CA -2.506 59.713 62.300 -0.135 0.000 1.038 570 V CB 0.763 32.423 31.823 -0.272 0.000 1.003 570 V HN 0.239 nan 8.190 nan 0.000 0.481 571 P HA 0.217 nan 4.420 nan 0.000 0.270 571 P C -2.580 174.716 177.300 -0.008 0.000 1.223 571 P CA -1.439 61.654 63.100 -0.012 0.000 0.785 571 P CB -0.268 31.431 31.700 -0.002 0.000 0.923 572 P HA 0.133 nan 4.420 nan 0.000 0.226 572 P C 0.035 177.454 177.300 0.199 0.000 1.783 572 P CA -0.205 62.956 63.100 0.102 0.000 0.980 572 P CB -0.345 31.417 31.700 0.103 0.000 1.967 573 I N 2.692 123.341 120.570 0.132 0.000 2.764 573 I HA 0.521 4.690 4.170 -0.002 0.000 0.294 573 I C -0.140 176.134 176.117 0.262 0.000 1.045 573 I CA -1.569 59.802 61.300 0.119 0.000 1.340 573 I CB -0.144 37.846 38.000 -0.016 0.000 1.436 573 I HN 0.122 nan 8.210 nan 0.000 0.567 574 F N 2.837 122.828 119.950 0.068 0.000 2.773 574 F HA 0.521 5.047 4.527 -0.002 0.000 0.314 574 F C -1.674 174.186 175.800 0.101 0.000 1.160 574 F CA -1.186 56.900 58.000 0.144 0.000 0.920 574 F CB 1.040 40.093 39.000 0.087 0.000 1.323 574 F HN 0.364 nan 8.300 nan 0.000 0.457 575 D N 1.420 122.042 120.400 0.371 0.000 2.469 575 D HA 0.227 4.866 4.640 -0.002 0.000 0.251 575 D C -0.715 175.824 176.300 0.398 0.000 1.173 575 D CA -0.393 53.748 54.000 0.235 0.000 0.882 575 D CB 1.296 42.202 40.800 0.176 0.000 1.129 575 D HN 0.698 nan 8.370 nan 0.000 0.549 576 D N 1.511 122.127 120.400 0.360 0.000 2.388 576 D HA -0.048 4.591 4.640 -0.002 0.000 0.221 576 D C 1.059 177.551 176.300 0.321 0.000 1.133 576 D CA -0.128 54.102 54.000 0.383 0.000 0.831 576 D CB -0.040 40.953 40.800 0.323 0.000 0.962 576 D HN 0.216 nan 8.370 nan 0.000 0.502 577 S N -0.034 115.811 115.700 0.242 0.000 2.402 577 S HA -0.307 4.162 4.470 -0.002 0.000 0.233 577 S C 1.858 176.555 174.600 0.161 0.000 1.030 577 S CA 0.773 59.075 58.200 0.170 0.000 1.003 577 S CB -1.094 62.189 63.200 0.138 0.000 0.813 577 S HN 0.466 nan 8.310 nan 0.000 0.477 578 Y N 1.157 121.487 120.300 0.050 0.000 2.439 578 Y HA 0.002 4.551 4.550 -0.002 0.000 0.292 578 Y C 1.408 177.156 175.900 -0.252 0.000 1.130 578 Y CA 0.851 58.874 58.100 -0.127 0.000 1.254 578 Y CB -0.128 38.200 38.460 -0.218 0.000 1.000 578 Y HN 0.256 nan 8.280 nan 0.000 0.554 579 Y N -1.387 118.963 120.300 0.083 0.000 2.462 579 Y HA 0.304 4.853 4.550 -0.002 0.000 0.253 579 Y C 2.136 178.028 175.900 -0.013 0.000 1.095 579 Y CA 0.334 58.428 58.100 -0.009 0.000 1.283 579 Y CB 0.327 38.825 38.460 0.064 0.000 1.138 579 Y HN 0.097 nan 8.280 nan 0.000 0.522 580 G N 0.474 109.365 108.800 0.151 0.000 2.328 580 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.256 580 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.256 580 G C 0.300 175.267 174.900 0.112 0.000 1.014 580 G CA 0.718 45.878 45.100 0.099 0.000 0.620 580 G HN 0.464 nan 8.290 nan 0.000 0.530 581 Q N -0.848 119.034 119.800 0.136 0.000 2.456 581 Q HA 0.670 5.009 4.340 -0.002 0.000 0.283 581 Q C -0.577 175.451 176.000 0.047 0.000 1.084 581 Q CA -0.896 54.966 55.803 0.098 0.000 0.801 581 Q CB 2.077 30.876 28.738 0.101 0.000 1.434 581 Q HN 0.382 nan 8.270 nan 0.000 0.419 582 V N 3.692 123.610 119.914 0.007 0.000 2.266 582 V HA 0.078 4.197 4.120 -0.002 0.000 0.240 582 V C 0.807 176.758 176.094 -0.238 0.000 1.225 582 V CA -0.124 62.091 62.300 -0.141 0.000 1.237 582 V CB -1.807 29.954 31.823 -0.103 0.000 1.343 582 V HN 0.647 nan 8.190 nan 0.000 0.496 583 I N 0.694 121.051 120.570 -0.356 0.000 3.045 583 I HA 0.064 4.233 4.170 -0.002 0.000 0.288 583 I C 1.861 177.718 176.117 -0.433 0.000 1.238 583 I CA 0.018 61.076 61.300 -0.403 0.000 1.396 583 I CB 0.135 37.758 38.000 -0.628 0.000 1.355 583 I HN 0.723 nan 8.210 nan 0.000 0.601 584 H N 2.423 121.277 119.070 -0.360 0.000 2.390 584 H HA -0.194 4.361 4.556 -0.002 0.000 0.298 584 H C 1.521 176.694 175.328 -0.259 0.000 1.106 584 H CA 1.731 57.622 56.048 -0.262 0.000 1.297 584 H CB -0.469 29.186 29.762 -0.178 0.000 1.375 584 H HN 0.755 nan 8.280 nan 0.000 0.509 585 E N 1.133 120.818 120.200 -0.859 0.000 2.204 585 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 585 E C 2.224 178.546 176.600 -0.463 0.000 0.989 585 E CA 1.173 57.255 56.400 -0.530 0.000 0.824 585 E CB -0.210 29.229 29.700 -0.434 0.000 0.756 585 E HN 0.640 nan 8.360 nan 0.000 0.477 586 I N 0.980 121.059 120.570 -0.818 0.000 2.233 586 I HA -0.196 3.973 4.170 -0.002 0.000 0.243 586 I C 2.817 178.527 176.117 -0.678 0.000 1.093 586 I CA 0.860 61.483 61.300 -1.129 0.000 1.380 586 I CB -0.199 36.858 38.000 -1.573 0.000 1.067 586 I HN 0.026 nan 8.210 nan 0.000 0.413 587 R N 1.639 121.837 120.500 -0.503 0.000 2.091 587 R HA -0.211 4.128 4.340 -0.002 0.000 0.238 587 R C 1.981 178.173 176.300 -0.180 0.000 1.136 587 R CA 1.792 57.718 56.100 -0.289 0.000 0.959 587 R CB -0.421 29.775 30.300 -0.173 0.000 0.856 587 R HN 0.366 nan 8.270 nan 0.000 0.437 588 E N -0.438 119.670 120.200 -0.153 0.000 2.160 588 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 588 E C 1.934 178.489 176.600 -0.074 0.000 0.991 588 E CA 1.543 57.897 56.400 -0.076 0.000 0.810 588 E CB -0.205 29.469 29.700 -0.043 0.000 0.742 588 E HN 0.403 nan 8.360 nan 0.000 0.466 589 M N 0.823 120.364 119.600 -0.099 0.000 2.123 589 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 589 M C 2.489 178.774 176.300 -0.024 0.000 1.069 589 M CA 1.987 57.262 55.300 -0.043 0.000 1.133 589 M CB -0.302 32.321 32.600 0.040 0.000 1.356 589 M HN 0.187 nan 8.290 nan 0.000 0.415 590 T N -1.064 113.453 114.554 -0.062 0.000 2.759 590 T HA -0.114 4.235 4.350 -0.002 0.000 0.269 590 T C 1.526 176.232 174.700 0.011 0.000 1.042 590 T CA 1.767 63.861 62.100 -0.009 0.000 1.140 590 T CB -1.485 67.372 68.868 -0.017 0.000 0.864 590 T HN 0.437 nan 8.240 nan 0.000 0.455 591 V N -1.178 118.732 119.914 -0.006 0.000 2.871 591 V HA 0.254 4.373 4.120 -0.002 0.000 0.256 591 V C 3.214 179.319 176.094 0.019 0.000 1.082 591 V CA 1.449 63.753 62.300 0.007 0.000 1.105 591 V CB -1.644 30.178 31.823 -0.001 0.000 0.713 591 V HN 0.616 nan 8.190 nan 0.000 0.473 592 M N 0.164 119.776 119.600 0.021 0.000 2.506 592 M HA 0.228 4.707 4.480 -0.002 0.000 0.260 592 M C 1.328 177.666 176.300 0.064 0.000 1.104 592 M CA 1.718 57.040 55.300 0.036 0.000 1.112 592 M CB -1.795 30.824 32.600 0.032 0.000 1.401 592 M HN 0.839 nan 8.290 nan 0.000 0.473 593 N N -0.433 118.306 118.700 0.066 0.000 2.756 593 N HA -0.149 4.590 4.740 -0.002 0.000 0.248 593 N C -0.390 175.196 175.510 0.127 0.000 1.062 593 N CA 0.644 53.744 53.050 0.083 0.000 0.696 593 N CB -0.973 37.559 38.487 0.074 0.000 0.946 593 N HN 0.760 nan 8.380 nan 0.000 0.548 594 M N 0.910 120.590 119.600 0.133 0.000 3.200 594 M HA 0.214 4.693 4.480 -0.002 0.000 0.335 594 M C 1.138 177.499 176.300 0.102 0.000 1.446 594 M CA 0.256 55.673 55.300 0.195 0.000 0.691 594 M CB 0.889 33.649 32.600 0.267 0.000 1.409 594 M HN 0.401 nan 8.290 nan 0.000 0.488 595 G N 1.900 110.737 108.800 0.061 0.000 2.634 595 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.309 595 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.309 595 G C 0.417 175.287 174.900 -0.050 0.000 1.265 595 G CA 0.407 45.489 45.100 -0.031 0.000 0.998 595 G HN 0.645 nan 8.290 nan 0.000 0.551 596 N N 0.057 118.669 118.700 -0.146 0.000 2.276 596 N HA 0.081 4.820 4.740 -0.002 0.000 0.212 596 N C -0.103 175.391 175.510 -0.027 0.000 1.127 596 N CA -0.040 52.986 53.050 -0.040 0.000 0.834 596 N CB 0.234 38.638 38.487 -0.140 0.000 1.014 596 N HN 0.428 nan 8.380 nan 0.000 0.491 597 Y N 2.090 122.202 120.300 -0.313 0.000 2.620 597 Y HA 0.217 4.766 4.550 -0.002 0.000 0.352 597 Y C 0.240 176.024 175.900 -0.193 0.000 1.140 597 Y CA -0.922 56.958 58.100 -0.367 0.000 1.529 597 Y CB -0.138 37.979 38.460 -0.572 0.000 1.321 597 Y HN -0.024 nan 8.280 nan 0.000 0.501 598 A N 5.923 128.358 122.820 -0.642 0.000 3.126 598 A HA 0.075 4.394 4.320 -0.002 0.000 0.268 598 A C 1.424 178.613 177.584 -0.659 0.000 1.605 598 A CA -0.274 51.440 52.037 -0.538 0.000 1.305 598 A CB -1.015 17.658 19.000 -0.545 0.000 1.160 598 A HN 0.996 nan 8.150 nan 0.000 0.609 599 H N 1.684 120.255 119.070 -0.833 0.000 2.489 599 H HA -0.141 4.414 4.556 -0.002 0.000 0.293 599 H C 1.913 176.980 175.328 -0.434 0.000 1.066 599 H CA 1.653 57.257 56.048 -0.741 0.000 1.305 599 H CB 0.199 29.667 29.762 -0.489 0.000 1.386 599 H HN 0.651 nan 8.280 nan 0.000 0.551 600 G N 0.040 108.678 108.800 -0.269 0.000 2.535 600 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.218 600 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.218 600 G C 0.502 175.294 174.900 -0.179 0.000 1.122 600 G CA 0.162 45.156 45.100 -0.176 0.000 0.769 600 G HN 0.281 nan 8.290 nan 0.000 0.549 601 N N -2.038 116.504 118.700 -0.263 0.000 2.321 601 N HA 0.377 5.116 4.740 -0.002 0.000 0.290 601 N C 0.803 176.172 175.510 -0.235 0.000 1.212 601 N CA -0.675 52.279 53.050 -0.160 0.000 0.767 601 N CB 1.735 40.181 38.487 -0.068 0.000 1.494 601 N HN -0.194 nan 8.380 nan 0.000 0.479 602 Q N 0.500 120.224 119.800 -0.126 0.000 2.119 602 Q HA 0.089 4.428 4.340 -0.002 0.000 0.201 602 Q C -1.156 174.665 176.000 -0.298 0.000 0.972 602 Q CA 1.755 57.393 55.803 -0.274 0.000 0.847 602 Q CB -0.819 27.645 28.738 -0.457 0.000 0.903 602 Q HN 0.590 nan 8.270 nan 0.000 0.433 603 P HA -0.156 nan 4.420 nan 0.000 0.216 603 P C 0.754 177.973 177.300 -0.135 0.000 1.150 603 P CA 1.165 64.081 63.100 -0.307 0.000 0.843 603 P CB 0.087 31.468 31.700 -0.531 0.000 0.787 604 I N -1.092 119.346 120.570 -0.220 0.000 3.793 604 I HA -0.000 4.168 4.170 -0.002 0.000 0.315 604 I C 1.612 177.634 176.117 -0.159 0.000 1.275 604 I CA 0.359 61.531 61.300 -0.213 0.000 1.214 604 I CB -0.131 37.654 38.000 -0.358 0.000 1.018 604 I HN -0.083 nan 8.210 nan 0.000 0.439 605 Q N -0.108 119.642 119.800 -0.084 0.000 2.364 605 Q HA -0.186 4.153 4.340 -0.002 0.000 0.207 605 Q C 1.647 177.843 176.000 0.327 0.000 0.970 605 Q CA 1.035 56.819 55.803 -0.031 0.000 0.888 605 Q CB 0.026 28.663 28.738 -0.169 0.000 0.951 605 Q HN 0.697 nan 8.270 nan 0.000 0.469 606 H N -1.211 117.986 119.070 0.211 0.000 2.595 606 H HA 0.124 4.679 4.556 -0.002 0.000 0.265 606 H C 1.774 177.250 175.328 0.246 0.000 0.953 606 H CA 0.084 56.283 56.048 0.252 0.000 1.197 606 H CB -0.268 29.721 29.762 0.378 0.000 1.438 606 H HN 0.170 nan 8.280 nan 0.000 0.531 607 M N 1.427 120.738 119.600 -0.481 0.000 2.082 607 M HA -0.156 4.323 4.480 -0.002 0.000 0.258 607 M C 1.891 178.010 176.300 -0.302 0.000 1.069 607 M CA 1.635 56.582 55.300 -0.590 0.000 1.102 607 M CB -0.287 31.896 32.600 -0.695 0.000 1.336 607 M HN 0.224 nan 8.290 nan 0.000 0.404 608 I N -0.419 120.085 120.570 -0.109 0.000 2.315 608 I HA -0.347 3.821 4.170 -0.002 0.000 0.251 608 I C 1.915 178.054 176.117 0.037 0.000 1.125 608 I CA 1.599 62.872 61.300 -0.046 0.000 1.392 608 I CB -0.682 37.288 38.000 -0.050 0.000 1.065 608 I HN 0.329 nan 8.210 nan 0.000 0.424 609 Y N -0.236 120.142 120.300 0.129 0.000 2.421 609 Y HA -0.182 4.367 4.550 -0.002 0.000 0.292 609 Y C 2.202 178.272 175.900 0.283 0.000 1.136 609 Y CA 0.432 58.668 58.100 0.227 0.000 1.255 609 Y CB -0.146 38.467 38.460 0.255 0.000 0.991 609 Y HN 0.086 nan 8.280 nan 0.000 0.552 610 L N -1.269 120.098 121.223 0.240 0.000 2.187 610 L HA -0.257 4.082 4.340 -0.002 0.000 0.213 610 L C 1.759 178.804 176.870 0.293 0.000 1.100 610 L CA 1.456 56.405 54.840 0.182 0.000 0.765 610 L CB -1.448 40.616 42.059 0.009 0.000 0.904 610 L HN 0.267 nan 8.230 nan 0.000 0.437 611 Y N 0.162 120.584 120.300 0.204 0.000 2.241 611 Y HA -0.293 4.256 4.550 -0.002 0.000 0.286 611 Y C 2.388 178.373 175.900 0.142 0.000 1.166 611 Y CA 1.530 59.711 58.100 0.135 0.000 1.203 611 Y CB -0.572 37.888 38.460 -0.000 0.000 0.977 611 Y HN 0.276 nan 8.280 nan 0.000 0.529 612 D N -1.432 119.196 120.400 0.380 0.000 2.144 612 D HA -0.195 4.444 4.640 -0.002 0.000 0.199 612 D C 1.793 178.213 176.300 0.201 0.000 0.984 612 D CA 1.394 55.554 54.000 0.266 0.000 0.834 612 D CB -0.551 40.417 40.800 0.281 0.000 0.955 612 D HN 0.368 nan 8.370 nan 0.000 0.465 613 Y N 0.304 120.669 120.300 0.108 0.000 2.497 613 Y HA 0.100 4.649 4.550 -0.002 0.000 0.292 613 Y C 2.026 177.900 175.900 -0.043 0.000 1.137 613 Y CA 0.654 58.766 58.100 0.020 0.000 1.285 613 Y CB -0.172 38.260 38.460 -0.046 0.000 0.991 613 Y HN -0.067 nan 8.280 nan 0.000 0.556 614 A N -0.878 122.032 122.820 0.151 0.000 2.465 614 A HA 0.523 4.842 4.320 -0.002 0.000 0.255 614 A C 1.753 179.392 177.584 0.092 0.000 1.274 614 A CA 0.432 52.521 52.037 0.087 0.000 0.920 614 A CB -0.754 18.362 19.000 0.193 0.000 1.033 614 A HN 0.467 nan 8.150 nan 0.000 0.516 615 G N -0.579 108.266 108.800 0.075 0.000 2.160 615 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.244 615 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.244 615 G C -0.030 174.832 174.900 -0.063 0.000 1.022 615 G CA 0.417 45.556 45.100 0.064 0.000 0.741 615 G HN 0.594 nan 8.290 nan 0.000 0.508 616 Q N -0.696 118.937 119.800 -0.277 0.000 3.048 616 Q HA 0.197 4.536 4.340 -0.002 0.000 0.337 616 Q C -1.655 173.856 176.000 -0.814 0.000 0.845 616 Q CA -1.437 53.695 55.803 -1.119 0.000 0.942 616 Q CB 1.776 29.921 28.738 -0.988 0.000 1.454 616 Q HN 0.330 nan 8.270 nan 0.000 0.392 617 P HA -0.183 nan 4.420 nan 0.000 0.221 617 P C 0.737 178.076 177.300 0.064 0.000 1.145 617 P CA 1.046 64.152 63.100 0.011 0.000 0.795 617 P CB -0.088 31.717 31.700 0.175 0.000 0.775 618 W N 1.087 122.458 121.300 0.118 0.000 2.425 618 W HA 0.113 4.772 4.660 -0.002 0.000 0.277 618 W C 1.825 178.446 176.519 0.169 0.000 1.231 618 W CA 0.712 58.165 57.345 0.180 0.000 1.248 618 W CB -1.364 28.116 29.460 0.033 0.000 1.117 618 W HN -0.182 nan 8.180 nan 0.000 0.568 619 K N 0.729 120.821 120.400 -0.514 0.000 2.103 619 K HA -0.026 4.293 4.320 -0.002 0.000 0.204 619 K C 2.474 178.853 176.600 -0.368 0.000 1.052 619 K CA 1.391 57.344 56.287 -0.557 0.000 0.945 619 K CB -0.441 31.325 32.500 -1.224 0.000 0.722 619 K HN 0.239 nan 8.250 nan 0.000 0.443 620 A N 1.490 124.177 122.820 -0.223 0.000 1.902 620 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 620 A C 2.039 179.620 177.584 -0.004 0.000 1.181 620 A CA 1.360 53.408 52.037 0.018 0.000 0.623 620 A CB -0.457 18.606 19.000 0.104 0.000 0.818 620 A HN 0.291 nan 8.150 nan 0.000 0.443 621 Q N -1.889 117.955 119.800 0.074 0.000 2.096 621 Q HA -0.219 4.120 4.340 -0.002 0.000 0.204 621 Q C 2.012 177.992 176.000 -0.034 0.000 0.982 621 Q CA 1.949 57.804 55.803 0.087 0.000 0.850 621 Q CB -0.452 28.437 28.738 0.252 0.000 0.901 621 Q HN 0.840 nan 8.270 nan 0.000 0.422 622 Y N -0.442 119.783 120.300 -0.126 0.000 2.097 622 Y HA -0.290 4.259 4.550 -0.002 0.000 0.282 622 Y C 1.564 177.088 175.900 -0.626 0.000 1.152 622 Y CA 1.754 59.604 58.100 -0.417 0.000 1.136 622 Y CB -0.344 37.895 38.460 -0.369 0.000 0.975 622 Y HN 0.134 nan 8.280 nan 0.000 0.498 623 W N -0.707 120.404 121.300 -0.314 0.000 2.409 623 W HA -0.133 4.526 4.660 -0.002 0.000 0.299 623 W C 2.137 178.418 176.519 -0.397 0.000 1.203 623 W CA 0.242 57.317 57.345 -0.450 0.000 1.298 623 W CB -0.583 28.590 29.460 -0.478 0.000 1.127 623 W HN 0.068 nan 8.180 nan 0.000 0.528 624 L N 0.725 121.900 121.223 -0.080 0.000 2.013 624 L HA -0.249 4.090 4.340 -0.002 0.000 0.212 624 L C 2.494 179.283 176.870 -0.135 0.000 1.073 624 L CA 1.879 56.678 54.840 -0.070 0.000 0.753 624 L CB -1.589 40.367 42.059 -0.171 0.000 0.890 624 L HN -0.021 nan 8.230 nan 0.000 0.432 625 R N -0.724 119.572 120.500 -0.339 0.000 2.115 625 R HA -0.129 4.210 4.340 -0.002 0.000 0.230 625 R C 2.158 178.192 176.300 -0.443 0.000 1.111 625 R CA 1.131 56.970 56.100 -0.435 0.000 0.976 625 R CB -0.315 29.566 30.300 -0.697 0.000 0.870 625 R HN 0.378 nan 8.270 nan 0.000 0.445 626 Q N -0.013 119.456 119.800 -0.552 0.000 2.030 626 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 626 Q C 2.160 178.079 176.000 -0.134 0.000 0.986 626 Q CA 2.019 57.582 55.803 -0.400 0.000 0.843 626 Q CB -0.611 27.898 28.738 -0.381 0.000 0.904 626 Q HN 0.292 nan 8.270 nan 0.000 0.420 627 V N 1.142 121.033 119.914 -0.040 0.000 2.255 627 V HA -0.286 3.832 4.120 -0.002 0.000 0.247 627 V C 2.432 178.624 176.094 0.162 0.000 1.051 627 V CA 1.935 64.254 62.300 0.031 0.000 1.018 627 V CB -0.577 31.232 31.823 -0.023 0.000 0.641 627 V HN 0.357 nan 8.190 nan 0.000 0.445 628 M N -0.473 119.235 119.600 0.180 0.000 2.279 628 M HA -0.177 4.301 4.480 -0.002 0.000 0.264 628 M C 1.757 178.181 176.300 0.207 0.000 1.062 628 M CA 1.594 57.045 55.300 0.251 0.000 1.099 628 M CB -0.466 32.126 32.600 -0.013 0.000 1.394 628 M HN 0.337 nan 8.290 nan 0.000 0.426 629 D N -0.245 120.176 120.400 0.035 0.000 2.213 629 D HA -0.020 4.619 4.640 -0.002 0.000 0.205 629 D C 1.922 178.237 176.300 0.025 0.000 0.961 629 D CA 1.043 55.036 54.000 -0.011 0.000 0.853 629 D CB 0.105 40.831 40.800 -0.123 0.000 0.967 629 D HN 0.357 nan 8.370 nan 0.000 0.496 630 R N -0.789 119.732 120.500 0.035 0.000 2.250 630 R HA 0.266 4.605 4.340 -0.002 0.000 0.194 630 R C 1.496 177.809 176.300 0.022 0.000 0.927 630 R CA 0.086 56.196 56.100 0.017 0.000 1.052 630 R CB 0.393 30.691 30.300 -0.002 0.000 1.055 630 R HN 0.052 nan 8.270 nan 0.000 0.537 631 M N -0.068 119.559 119.600 0.046 0.000 2.428 631 M HA 0.208 4.686 4.480 -0.002 0.000 0.239 631 M C -0.663 175.453 176.300 -0.308 0.000 1.121 631 M CA 0.592 55.824 55.300 -0.114 0.000 1.019 631 M CB 0.235 32.708 32.600 -0.212 0.000 1.485 631 M HN -0.043 nan 8.290 nan 0.000 0.484 632 Y N 0.168 120.455 120.300 -0.022 0.000 2.354 632 Y HA 0.421 4.970 4.550 -0.002 0.000 0.330 632 Y C 0.337 176.146 175.900 -0.152 0.000 1.011 632 Y CA -1.176 56.844 58.100 -0.132 0.000 1.099 632 Y CB 1.612 39.954 38.460 -0.197 0.000 1.179 632 Y HN 0.020 nan 8.280 nan 0.000 0.442 633 T N -0.549 113.965 114.554 -0.067 0.000 2.906 633 T HA 0.456 4.805 4.350 -0.002 0.000 0.295 633 T C -2.683 171.945 174.700 -0.121 0.000 1.075 633 T CA -2.473 59.586 62.100 -0.069 0.000 1.005 633 T CB 2.664 71.498 68.868 -0.057 0.000 1.136 633 T HN 0.288 nan 8.240 nan 0.000 0.498 634 P HA 0.227 nan 4.420 nan 0.000 0.255 634 P C 0.850 178.113 177.300 -0.062 0.000 1.248 634 P CA -0.002 63.058 63.100 -0.066 0.000 0.807 634 P CB -0.204 31.495 31.700 -0.001 0.000 1.150 635 G N 1.646 110.396 108.800 -0.083 0.000 2.535 635 G HA2 0.237 4.196 3.960 -0.002 0.000 0.282 635 G HA3 0.237 4.196 3.960 -0.002 0.000 0.282 635 G C -1.680 173.138 174.900 -0.135 0.000 1.350 635 G CA -1.230 43.805 45.100 -0.108 0.000 1.039 635 G HN -0.120 nan 8.290 nan 0.000 0.509 636 P HA 0.006 nan 4.420 nan 0.000 0.220 636 P C 0.455 177.686 177.300 -0.114 0.000 1.148 636 P CA 1.145 64.084 63.100 -0.268 0.000 0.803 636 P CB 0.177 31.381 31.700 -0.827 0.000 0.782 637 D N -1.512 118.818 120.400 -0.116 0.000 2.894 637 D HA 0.136 4.775 4.640 -0.002 0.000 0.248 637 D C 1.470 177.752 176.300 -0.031 0.000 1.291 637 D CA -0.467 53.514 54.000 -0.032 0.000 0.840 637 D CB -0.929 39.850 40.800 -0.035 0.000 1.044 637 D HN 0.021 nan 8.370 nan 0.000 0.484 638 G N -0.386 108.379 108.800 -0.058 0.000 2.421 638 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.217 638 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.217 638 G C 0.262 175.007 174.900 -0.259 0.000 1.143 638 G CA 0.379 45.370 45.100 -0.182 0.000 0.784 638 G HN 0.261 nan 8.290 nan 0.000 0.541 639 Y N -1.038 119.237 120.300 -0.042 0.000 2.340 639 Y HA 0.344 4.893 4.550 -0.002 0.000 0.327 639 Y C 1.663 177.480 175.900 -0.139 0.000 1.321 639 Y CA -0.749 57.273 58.100 -0.130 0.000 1.433 639 Y CB 0.850 39.277 38.460 -0.055 0.000 1.373 639 Y HN 0.087 nan 8.280 nan 0.000 0.538 640 C N -1.876 117.415 119.300 -0.015 0.000 3.104 640 C HA 0.846 5.305 4.460 -0.002 0.000 0.284 640 C C 0.571 175.566 174.990 0.008 0.000 1.326 640 C CA 0.046 59.044 59.018 -0.034 0.000 1.725 640 C CB -1.184 26.494 27.740 -0.104 0.000 2.156 640 C HN 0.947 nan 8.230 nan 0.000 0.638 641 G N -0.310 108.520 108.800 0.051 0.000 2.428 641 G HA2 0.434 4.393 3.960 -0.002 0.000 0.304 641 G HA3 0.434 4.393 3.960 -0.002 0.000 0.304 641 G C -2.209 172.738 174.900 0.078 0.000 1.303 641 G CA -0.503 44.642 45.100 0.075 0.000 0.825 641 G HN 0.042 nan 8.290 nan 0.000 0.484 642 D N 0.483 120.960 120.400 0.128 0.000 2.455 642 D HA 0.147 4.786 4.640 -0.002 0.000 0.241 642 D C 1.280 177.544 176.300 -0.059 0.000 1.138 642 D CA -0.153 53.901 54.000 0.090 0.000 0.877 642 D CB 1.728 42.662 40.800 0.223 0.000 1.187 642 D HN 0.438 nan 8.370 nan 0.000 0.451 643 E N 1.440 121.505 120.200 -0.226 0.000 2.150 643 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 643 E C -0.428 176.090 176.600 -0.136 0.000 0.985 643 E CA 0.593 56.752 56.400 -0.402 0.000 0.814 643 E CB 0.122 29.416 29.700 -0.677 0.000 0.752 643 E HN 0.399 nan 8.360 nan 0.000 0.466 644 D N 0.477 120.849 120.400 -0.047 0.000 2.746 644 D HA -0.218 4.421 4.640 -0.002 0.000 0.241 644 D C -0.683 175.614 176.300 -0.005 0.000 1.140 644 D CA 1.043 55.070 54.000 0.045 0.000 0.707 644 D CB -2.028 38.848 40.800 0.125 0.000 1.034 644 D HN 0.446 nan 8.370 nan 0.000 0.423 645 N N -1.254 117.376 118.700 -0.116 0.000 2.735 645 N HA -0.215 4.524 4.740 -0.002 0.000 0.248 645 N C 1.098 176.644 175.510 0.059 0.000 1.083 645 N CA 1.500 54.448 53.050 -0.170 0.000 0.703 645 N CB -1.068 37.240 38.487 -0.298 0.000 1.005 645 N HN 0.754 nan 8.380 nan 0.000 0.550 646 G N -1.301 107.537 108.800 0.062 0.000 2.238 646 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.217 646 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.217 646 G C 0.683 175.668 174.900 0.142 0.000 0.996 646 G CA 0.754 45.919 45.100 0.108 0.000 0.632 646 G HN 0.466 nan 8.290 nan 0.000 0.503 647 Q N 1.257 121.131 119.800 0.123 0.000 1.993 647 Q HA 0.005 4.343 4.340 -0.002 0.000 0.202 647 Q C 2.474 178.629 176.000 0.257 0.000 0.984 647 Q CA 3.207 59.107 55.803 0.161 0.000 0.837 647 Q CB -1.008 27.779 28.738 0.083 0.000 0.902 647 Q HN 0.489 nan 8.270 nan 0.000 0.423 648 T N 0.062 114.733 114.554 0.194 0.000 2.881 648 T HA -0.065 4.284 4.350 -0.002 0.000 0.270 648 T C 1.925 176.955 174.700 0.550 0.000 1.068 648 T CA 1.230 63.510 62.100 0.301 0.000 1.131 648 T CB -0.260 68.680 68.868 0.120 0.000 0.871 648 T HN 0.248 nan 8.240 nan 0.000 0.479 649 S N 1.490 117.434 115.700 0.406 0.000 2.357 649 S HA 0.088 4.557 4.470 -0.002 0.000 0.221 649 S C 2.630 177.464 174.600 0.390 0.000 1.031 649 S CA 0.780 59.252 58.200 0.454 0.000 0.982 649 S CB -0.521 62.858 63.200 0.298 0.000 0.853 649 S HN 0.582 nan 8.310 nan 0.000 0.458 650 A N 0.313 123.333 122.820 0.333 0.000 2.019 650 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 650 A C 1.769 179.643 177.584 0.483 0.000 1.164 650 A CA 1.218 53.439 52.037 0.307 0.000 0.644 650 A CB -0.984 18.188 19.000 0.287 0.000 0.805 650 A HN 0.729 nan 8.150 nan 0.000 0.449 651 W N -0.877 120.683 121.300 0.434 0.000 2.358 651 W HA -0.258 4.401 4.660 -0.002 0.000 0.303 651 W C 2.012 178.790 176.519 0.432 0.000 1.208 651 W CA 2.016 59.696 57.345 0.559 0.000 1.274 651 W CB -0.363 29.417 29.460 0.534 0.000 1.138 651 W HN 0.462 nan 8.180 nan 0.000 0.515 652 Y N 0.261 120.909 120.300 0.579 0.000 2.200 652 Y HA -0.253 4.296 4.550 -0.002 0.000 0.290 652 Y C 2.282 178.198 175.900 0.028 0.000 1.137 652 Y CA 2.590 60.783 58.100 0.154 0.000 1.163 652 Y CB -0.764 37.517 38.460 -0.297 0.000 0.988 652 Y HN -0.174 nan 8.280 nan 0.000 0.518 653 V N -0.274 119.719 119.914 0.133 0.000 2.255 653 V HA -0.330 3.789 4.120 -0.002 0.000 0.247 653 V C 2.110 178.156 176.094 -0.080 0.000 1.051 653 V CA 2.157 64.394 62.300 -0.105 0.000 1.018 653 V CB -1.035 30.628 31.823 -0.267 0.000 0.641 653 V HN 0.318 nan 8.190 nan 0.000 0.445 654 F N 1.120 121.016 119.950 -0.090 0.000 2.046 654 F HA -0.196 4.330 4.527 -0.001 0.000 0.297 654 F C 2.806 178.396 175.800 -0.349 0.000 1.123 654 F CA 2.107 59.973 58.000 -0.224 0.000 1.199 654 F CB -0.943 37.993 39.000 -0.107 0.000 0.972 654 F HN 0.024 nan 8.300 nan 0.000 0.474 655 S N -0.143 115.451 115.700 -0.176 0.000 2.387 655 S HA -0.244 4.225 4.470 -0.002 0.000 0.230 655 S C 2.256 176.679 174.600 -0.295 0.000 1.035 655 S CA 1.089 59.087 58.200 -0.337 0.000 1.014 655 S CB -0.817 61.863 63.200 -0.867 0.000 0.836 655 S HN 0.404 nan 8.310 nan 0.000 0.466 656 A N 1.077 123.701 122.820 -0.327 0.000 1.969 656 A HA 0.067 4.386 4.320 -0.002 0.000 0.218 656 A C 2.050 179.563 177.584 -0.119 0.000 1.169 656 A CA 0.919 52.802 52.037 -0.256 0.000 0.635 656 A CB -0.542 18.381 19.000 -0.128 0.000 0.810 656 A HN 0.468 nan 8.150 nan 0.000 0.445 657 L N -1.971 119.147 121.223 -0.175 0.000 2.156 657 L HA 0.077 4.416 4.340 -0.002 0.000 0.208 657 L C 1.876 178.570 176.870 -0.294 0.000 1.095 657 L CA 1.041 55.715 54.840 -0.277 0.000 0.770 657 L CB -0.212 41.527 42.059 -0.534 0.000 0.914 657 L HN 0.605 nan 8.230 nan 0.000 0.439 658 G N -0.702 107.910 108.800 -0.315 0.000 2.227 658 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.168 658 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.168 658 G C -0.059 174.955 174.900 0.191 0.000 1.006 658 G CA -0.138 44.948 45.100 -0.023 0.000 0.684 658 G HN 0.261 nan 8.290 nan 0.000 0.489 659 F N -1.829 118.238 119.950 0.196 0.000 2.711 659 F HA 0.857 5.383 4.527 -0.002 0.000 0.313 659 F C -1.047 174.811 175.800 0.097 0.000 1.141 659 F CA -2.496 55.615 58.000 0.186 0.000 0.941 659 F CB 1.213 40.317 39.000 0.174 0.000 1.349 659 F HN 0.182 nan 8.300 nan 0.000 0.464 660 Y N 1.349 121.568 120.300 -0.134 0.000 2.482 660 Y HA 0.541 5.090 4.550 -0.002 0.000 0.334 660 Y C -2.894 172.748 175.900 -0.430 0.000 1.091 660 Y CA -2.374 55.358 58.100 -0.612 0.000 1.027 660 Y CB 3.205 40.941 38.460 -1.207 0.000 1.306 660 Y HN 0.443 nan 8.280 nan 0.000 0.446 661 P HA 0.074 nan 4.420 nan 0.000 0.238 661 P C 0.524 177.572 177.300 -0.420 0.000 1.794 661 P CA 0.292 63.016 63.100 -0.626 0.000 1.088 661 P CB 0.683 31.973 31.700 -0.684 0.000 1.923 662 V N 1.302 121.194 119.914 -0.037 0.000 2.324 662 V HA -0.212 3.907 4.120 -0.002 0.000 0.250 662 V C 1.479 177.619 176.094 0.077 0.000 1.060 662 V CA 1.839 64.275 62.300 0.226 0.000 1.042 662 V CB -0.364 31.668 31.823 0.348 0.000 0.650 662 V HN 0.540 nan 8.190 nan 0.000 0.450 663 C N 2.008 121.300 119.300 -0.012 0.000 2.621 663 C HA 0.505 4.964 4.460 -0.002 0.000 0.272 663 C C -2.575 172.387 174.990 -0.046 0.000 1.119 663 C CA -2.299 56.684 59.018 -0.058 0.000 1.593 663 C CB -0.467 27.246 27.740 -0.045 0.000 1.749 663 C HN 0.303 nan 8.230 nan 0.000 0.420 664 P HA 0.303 nan 4.420 nan 0.000 0.265 664 P C 0.900 178.295 177.300 0.159 0.000 1.187 664 P CA 1.886 64.999 63.100 0.022 0.000 0.766 664 P CB 0.502 32.250 31.700 0.079 0.000 0.820 665 G N 0.887 109.734 108.800 0.078 0.000 2.259 665 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 665 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 665 G C 0.389 175.378 174.900 0.149 0.000 1.001 665 G CA 0.257 45.447 45.100 0.151 0.000 0.627 665 G HN 0.849 nan 8.290 nan 0.000 0.501 666 T N -0.959 113.651 114.554 0.093 0.000 2.884 666 T HA 0.537 4.886 4.350 -0.002 0.000 0.277 666 T C 0.667 175.288 174.700 -0.131 0.000 0.976 666 T CA 0.613 62.693 62.100 -0.034 0.000 0.956 666 T CB 1.764 70.562 68.868 -0.116 0.000 1.113 666 T HN 0.349 nan 8.240 nan 0.000 0.554 667 D N -0.904 119.425 120.400 -0.119 0.000 2.491 667 D HA 0.140 4.778 4.640 -0.002 0.000 0.228 667 D C -0.141 176.069 176.300 -0.150 0.000 1.183 667 D CA -0.355 53.570 54.000 -0.126 0.000 0.827 667 D CB -0.137 40.646 40.800 -0.027 0.000 0.989 667 D HN 0.704 nan 8.370 nan 0.000 0.494 668 E N 0.151 120.197 120.200 -0.257 0.000 2.183 668 E HA 0.323 4.672 4.350 -0.002 0.000 0.271 668 E C -1.074 175.285 176.600 -0.402 0.000 0.919 668 E CA -0.851 55.443 56.400 -0.176 0.000 0.781 668 E CB 1.493 31.126 29.700 -0.112 0.000 1.140 668 E HN 0.143 nan 8.360 nan 0.000 0.402 669 Y N 0.754 121.098 120.300 0.073 0.000 2.334 669 Y HA 0.239 4.788 4.550 -0.002 0.000 0.336 669 Y C 0.105 176.094 175.900 0.148 0.000 0.960 669 Y CA -0.970 57.162 58.100 0.052 0.000 1.164 669 Y CB 1.093 39.575 38.460 0.037 0.000 1.155 669 Y HN 0.218 nan 8.280 nan 0.000 0.478 670 V N 4.718 124.776 119.914 0.239 0.000 2.686 670 V HA 0.052 4.171 4.120 -0.002 0.000 0.295 670 V C 0.324 176.640 176.094 0.370 0.000 1.055 670 V CA -0.549 61.927 62.300 0.294 0.000 1.050 670 V CB 0.913 32.923 31.823 0.313 0.000 0.984 670 V HN 0.730 nan 8.190 nan 0.000 0.482 671 M N 4.339 124.186 119.600 0.413 0.000 2.185 671 M HA 0.530 5.009 4.480 -0.002 0.000 0.357 671 M C 0.538 177.142 176.300 0.506 0.000 1.260 671 M CA 0.597 56.152 55.300 0.426 0.000 1.124 671 M CB 0.739 33.529 32.600 0.315 0.000 1.600 671 M HN 0.783 nan 8.290 nan 0.000 0.467 672 G N 1.576 110.682 108.800 0.511 0.000 3.345 672 G HA2 0.495 4.453 3.960 -0.002 0.000 0.202 672 G HA3 0.495 4.453 3.960 -0.002 0.000 0.202 672 G C -0.943 174.068 174.900 0.186 0.000 1.740 672 G CA -0.121 45.187 45.100 0.345 0.000 0.806 672 G HN 0.622 nan 8.290 nan 0.000 0.718 673 T N 1.749 116.360 114.554 0.095 0.000 3.032 673 T HA 0.594 4.943 4.350 -0.002 0.000 0.312 673 T C -3.043 171.653 174.700 -0.007 0.000 1.078 673 T CA -1.118 61.017 62.100 0.057 0.000 1.028 673 T CB 2.140 71.031 68.868 0.039 0.000 1.091 673 T HN 0.227 nan 8.240 nan 0.000 0.457 674 P HA 0.250 nan 4.420 nan 0.000 0.279 674 P C 0.417 177.652 177.300 -0.108 0.000 1.239 674 P CA -0.544 62.531 63.100 -0.041 0.000 0.789 674 P CB 1.201 32.906 31.700 0.008 0.000 0.933 675 L N 2.376 123.474 121.223 -0.208 0.000 2.375 675 L HA 0.307 4.646 4.340 -0.002 0.000 0.215 675 L C 0.224 176.773 176.870 -0.535 0.000 1.108 675 L CA 1.011 55.596 54.840 -0.423 0.000 0.830 675 L CB -0.309 41.355 42.059 -0.659 0.000 0.959 675 L HN 0.151 nan 8.230 nan 0.000 0.457 676 F N -1.021 118.849 119.950 -0.133 0.000 2.497 676 F HA 0.499 5.025 4.527 -0.002 0.000 0.331 676 F C 1.552 177.312 175.800 -0.068 0.000 1.060 676 F CA -0.108 57.827 58.000 -0.108 0.000 0.989 676 F CB 0.783 39.695 39.000 -0.147 0.000 1.245 676 F HN -0.291 nan 8.300 nan 0.000 0.486 677 K N 0.822 121.322 120.400 0.167 0.000 2.217 677 K HA 0.058 4.377 4.320 -0.002 0.000 0.202 677 K C 0.511 177.155 176.600 0.074 0.000 1.051 677 K CA 1.363 57.703 56.287 0.089 0.000 0.952 677 K CB -0.263 32.284 32.500 0.078 0.000 0.736 677 K HN 0.603 nan 8.250 nan 0.000 0.453 678 K N -1.120 119.331 120.400 0.084 0.000 2.561 678 K HA 0.593 4.912 4.320 -0.002 0.000 0.254 678 K C -2.038 174.536 176.600 -0.042 0.000 0.942 678 K CA -0.282 56.017 56.287 0.021 0.000 0.818 678 K CB 2.062 34.571 32.500 0.015 0.000 1.306 678 K HN 0.237 nan 8.250 nan 0.000 0.435 679 A N 2.202 124.977 122.820 -0.074 0.000 2.414 679 A HA 0.726 5.045 4.320 -0.002 0.000 0.306 679 A C -1.163 176.331 177.584 -0.149 0.000 1.054 679 A CA -0.597 51.344 52.037 -0.159 0.000 0.724 679 A CB 1.951 20.850 19.000 -0.167 0.000 1.267 679 A HN 0.549 nan 8.150 nan 0.000 0.418 680 T N 2.785 117.215 114.554 -0.206 0.000 2.848 680 T HA 0.575 4.924 4.350 -0.002 0.000 0.285 680 T C -0.564 173.860 174.700 -0.460 0.000 0.995 680 T CA -0.290 61.634 62.100 -0.293 0.000 0.970 680 T CB 0.776 69.482 68.868 -0.269 0.000 0.976 680 T HN 0.481 nan 8.240 nan 0.000 0.441 681 L N 3.707 124.596 121.223 -0.556 0.000 2.317 681 L HA 0.526 4.865 4.340 -0.002 0.000 0.281 681 L C -0.154 176.077 176.870 -1.065 0.000 1.024 681 L CA -1.027 53.360 54.840 -0.755 0.000 0.810 681 L CB 1.010 42.615 42.059 -0.756 0.000 1.240 681 L HN 0.591 nan 8.230 nan 0.000 0.427 682 H N 3.618 122.325 119.070 -0.604 0.000 2.685 682 H HA 0.359 4.914 4.556 -0.002 0.000 0.307 682 H C -0.632 174.401 175.328 -0.491 0.000 1.017 682 H CA -0.482 55.286 56.048 -0.467 0.000 1.237 682 H CB 0.868 30.487 29.762 -0.239 0.000 1.409 682 H HN 0.297 nan 8.280 nan 0.000 0.488 683 F N 0.685 120.599 119.950 -0.060 0.000 2.380 683 F HA 0.115 4.641 4.527 -0.002 0.000 0.325 683 F C 1.978 177.668 175.800 -0.183 0.000 1.136 683 F CA -0.582 57.305 58.000 -0.189 0.000 1.171 683 F CB 0.902 39.672 39.000 -0.383 0.000 1.230 683 F HN 0.446 nan 8.300 nan 0.000 0.554 684 E N 0.428 120.617 120.200 -0.018 0.000 2.265 684 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 684 E C 1.377 177.939 176.600 -0.062 0.000 0.996 684 E CA 1.291 57.669 56.400 -0.035 0.000 0.832 684 E CB -0.389 29.298 29.700 -0.022 0.000 0.756 684 E HN 0.700 nan 8.360 nan 0.000 0.491 685 N N -0.604 118.012 118.700 -0.140 0.000 2.521 685 N HA -0.043 4.696 4.740 -0.002 0.000 0.188 685 N C 1.288 176.772 175.510 -0.042 0.000 1.146 685 N CA 0.519 53.492 53.050 -0.128 0.000 0.893 685 N CB 0.470 38.805 38.487 -0.253 0.000 0.975 685 N HN 0.141 nan 8.380 nan 0.000 0.451 686 G N 0.103 108.905 108.800 0.002 0.000 2.232 686 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.226 686 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.226 686 G C -0.246 174.696 174.900 0.069 0.000 0.996 686 G CA -0.216 44.901 45.100 0.029 0.000 0.626 686 G HN 0.407 nan 8.290 nan 0.000 0.509 687 N N 0.746 119.512 118.700 0.109 0.000 2.463 687 N HA 0.675 5.414 4.740 -0.002 0.000 0.270 687 N C -0.147 175.486 175.510 0.204 0.000 1.205 687 N CA 0.361 53.511 53.050 0.166 0.000 0.974 687 N CB 1.334 39.934 38.487 0.188 0.000 1.197 687 N HN 0.273 nan 8.380 nan 0.000 0.504 688 S N 0.238 116.026 115.700 0.147 0.000 2.568 688 S HA 0.517 4.985 4.470 -0.002 0.000 0.293 688 S C -1.005 173.627 174.600 0.054 0.000 1.089 688 S CA -0.781 57.411 58.200 -0.014 0.000 0.945 688 S CB 1.717 64.903 63.200 -0.023 0.000 1.077 688 S HN 0.356 nan 8.310 nan 0.000 0.485 689 L N 3.070 124.252 121.223 -0.068 0.000 2.376 689 L HA 0.637 4.976 4.340 -0.002 0.000 0.275 689 L C -1.522 175.302 176.870 -0.076 0.000 0.987 689 L CA -0.593 54.275 54.840 0.048 0.000 0.828 689 L CB 1.481 43.682 42.059 0.236 0.000 1.249 689 L HN 0.484 nan 8.230 nan 0.000 0.409 690 V N 6.455 126.346 119.914 -0.038 0.000 2.394 690 V HA 0.412 4.531 4.120 -0.002 0.000 0.282 690 V C 0.321 176.385 176.094 -0.049 0.000 1.031 690 V CA -0.381 61.885 62.300 -0.058 0.000 0.881 690 V CB 1.887 33.692 31.823 -0.031 0.000 0.982 690 V HN 0.547 nan 8.190 nan 0.000 0.451 691 I N 4.380 124.919 120.570 -0.051 0.000 2.337 691 I HA 0.318 4.487 4.170 -0.002 0.000 0.285 691 I C -0.237 175.868 176.117 -0.019 0.000 1.041 691 I CA -0.234 61.043 61.300 -0.038 0.000 1.199 691 I CB 0.863 38.859 38.000 -0.006 0.000 1.370 691 I HN 0.481 nan 8.210 nan 0.000 0.470 692 D N 6.506 126.896 120.400 -0.016 0.000 2.313 692 D HA 0.397 5.036 4.640 -0.002 0.000 0.239 692 D C -0.048 176.256 176.300 0.008 0.000 1.142 692 D CA 0.063 54.063 54.000 0.001 0.000 0.847 692 D CB 2.000 42.803 40.800 0.005 0.000 1.082 692 D HN 0.592 nan 8.370 nan 0.000 0.480 693 A N 5.019 127.850 122.820 0.017 0.000 3.248 693 A HA 0.312 4.631 4.320 -0.002 0.000 0.315 693 A C -1.549 176.048 177.584 0.020 0.000 0.974 693 A CA -0.878 51.171 52.037 0.019 0.000 0.939 693 A CB 0.704 19.716 19.000 0.020 0.000 1.061 693 A HN 0.275 nan 8.150 nan 0.000 0.481 694 P HA -0.204 nan 4.420 nan 0.000 0.218 694 P C 0.670 177.979 177.300 0.014 0.000 1.146 694 P CA 1.171 64.283 63.100 0.020 0.000 0.813 694 P CB 0.101 31.811 31.700 0.017 0.000 0.778 695 N N -0.905 117.800 118.700 0.009 0.000 2.268 695 N HA -0.001 4.737 4.740 -0.002 0.000 0.204 695 N C 0.305 175.812 175.510 -0.006 0.000 1.124 695 N CA -0.352 52.699 53.050 0.001 0.000 0.838 695 N CB -0.116 38.370 38.487 -0.003 0.000 0.994 695 N HN -0.050 nan 8.380 nan 0.000 0.489 696 N N 1.058 119.757 118.700 -0.003 0.000 2.454 696 N HA -0.013 4.726 4.740 -0.002 0.000 0.254 696 N C -0.551 174.946 175.510 -0.021 0.000 1.228 696 N CA 0.559 53.600 53.050 -0.014 0.000 0.900 696 N CB 1.006 39.484 38.487 -0.015 0.000 1.089 696 N HN 0.295 nan 8.380 nan 0.000 0.449 697 S N 0.053 115.737 115.700 -0.027 0.000 2.672 697 S HA 0.297 4.766 4.470 -0.002 0.000 0.271 697 S C 0.736 175.325 174.600 -0.019 0.000 1.171 697 S CA -0.512 57.672 58.200 -0.027 0.000 0.817 697 S CB 0.527 63.715 63.200 -0.020 0.000 1.150 697 S HN 0.364 nan 8.310 nan 0.000 0.478 698 T N 1.205 115.748 114.554 -0.019 0.000 2.915 698 T HA 0.021 4.370 4.350 -0.002 0.000 0.269 698 T C 1.185 175.933 174.700 0.080 0.000 1.071 698 T CA 2.021 64.118 62.100 -0.005 0.000 1.132 698 T CB -0.412 68.443 68.868 -0.022 0.000 0.878 698 T HN 0.632 nan 8.240 nan 0.000 0.479 699 E N 1.353 121.583 120.200 0.051 0.000 2.140 699 E HA 0.114 4.463 4.350 -0.002 0.000 0.191 699 E C 0.652 177.198 176.600 -0.090 0.000 0.973 699 E CA 0.466 56.891 56.400 0.042 0.000 0.829 699 E CB -0.055 29.640 29.700 -0.009 0.000 0.781 699 E HN 0.506 nan 8.360 nan 0.000 0.466 700 N N 0.970 119.623 118.700 -0.079 0.000 3.188 700 N HA 0.099 4.838 4.740 -0.002 0.000 0.279 700 N C -0.543 174.888 175.510 -0.132 0.000 1.213 700 N CA -0.226 52.731 53.050 -0.154 0.000 1.138 700 N CB 0.101 38.545 38.487 -0.072 0.000 1.417 700 N HN 0.146 nan 8.380 nan 0.000 0.526 701 F N -1.788 118.059 119.950 -0.173 0.000 2.653 701 F HA 0.412 4.938 4.527 -0.002 0.000 0.304 701 F C -0.429 175.216 175.800 -0.258 0.000 1.092 701 F CA -0.935 56.915 58.000 -0.249 0.000 1.279 701 F CB -0.313 38.471 39.000 -0.361 0.000 1.044 701 F HN 0.006 nan 8.300 nan 0.000 0.564 702 Y N 1.986 122.137 120.300 -0.247 0.000 2.310 702 Y HA 0.498 5.047 4.550 -0.002 0.000 0.326 702 Y C 0.434 176.321 175.900 -0.021 0.000 1.151 702 Y CA -1.751 56.298 58.100 -0.084 0.000 1.195 702 Y CB 0.983 39.335 38.460 -0.179 0.000 1.210 702 Y HN -0.095 nan 8.280 nan 0.000 0.483 703 I N 3.353 124.061 120.570 0.230 0.000 2.312 703 I HA 0.025 4.194 4.170 -0.002 0.000 0.291 703 I C 0.912 177.101 176.117 0.120 0.000 1.031 703 I CA 0.110 61.498 61.300 0.148 0.000 1.293 703 I CB 0.894 38.987 38.000 0.156 0.000 1.403 703 I HN 0.788 nan 8.210 nan 0.000 0.484 704 D N 4.068 124.509 120.400 0.067 0.000 2.201 704 D HA -0.029 4.610 4.640 -0.002 0.000 0.209 704 D C 0.408 176.730 176.300 0.037 0.000 0.961 704 D CA 0.864 54.881 54.000 0.029 0.000 0.861 704 D CB 0.720 41.519 40.800 -0.002 0.000 0.997 704 D HN 0.596 nan 8.370 nan 0.000 0.486 705 S N -0.894 114.834 115.700 0.047 0.000 2.607 705 S HA 0.644 5.113 4.470 -0.002 0.000 0.273 705 S C -0.783 173.857 174.600 0.067 0.000 1.148 705 S CA -0.948 57.285 58.200 0.055 0.000 0.833 705 S CB 2.718 65.941 63.200 0.038 0.000 1.130 705 S HN 0.118 nan 8.310 nan 0.000 0.470 706 M N 2.275 121.926 119.600 0.086 0.000 2.371 706 M HA 0.533 5.012 4.480 -0.002 0.000 0.287 706 M C -1.554 174.817 176.300 0.119 0.000 1.149 706 M CA -0.195 55.160 55.300 0.091 0.000 0.929 706 M CB 2.291 34.963 32.600 0.121 0.000 1.683 706 M HN 1.111 nan 8.290 nan 0.000 0.470 707 S N 2.918 118.670 115.700 0.086 0.000 2.536 707 S HA 0.733 5.202 4.470 -0.002 0.000 0.287 707 S C -1.475 173.205 174.600 0.134 0.000 1.101 707 S CA -0.657 57.621 58.200 0.130 0.000 0.950 707 S CB 2.031 65.291 63.200 0.099 0.000 1.056 707 S HN 0.560 nan 8.310 nan 0.000 0.481 708 F N 2.685 122.642 119.950 0.011 0.000 2.366 708 F HA 0.472 4.998 4.527 -0.002 0.000 0.366 708 F C 0.240 176.039 175.800 -0.001 0.000 1.096 708 F CA -1.376 56.601 58.000 -0.039 0.000 1.060 708 F CB -0.414 38.532 39.000 -0.091 0.000 1.282 708 F HN 0.973 nan 8.300 nan 0.000 0.450 709 N N 3.635 122.561 118.700 0.376 0.000 2.740 709 N HA -0.195 4.544 4.740 -0.002 0.000 0.248 709 N C 1.026 176.598 175.510 0.103 0.000 1.062 709 N CA 0.896 54.053 53.050 0.178 0.000 0.704 709 N CB -1.025 37.514 38.487 0.086 0.000 0.968 709 N HN 1.128 nan 8.380 nan 0.000 0.547 710 G N -1.820 107.044 108.800 0.108 0.000 2.299 710 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.237 710 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.237 710 G C 0.352 175.297 174.900 0.074 0.000 1.027 710 G CA 0.365 45.509 45.100 0.074 0.000 0.619 710 G HN 1.082 nan 8.290 nan 0.000 0.513 711 A N 0.421 123.292 122.820 0.086 0.000 2.425 711 A HA 0.535 4.853 4.320 -0.002 0.000 0.249 711 A C 0.228 177.886 177.584 0.124 0.000 1.084 711 A CA 0.769 52.856 52.037 0.083 0.000 0.781 711 A CB 0.349 19.387 19.000 0.064 0.000 1.019 711 A HN 0.587 nan 8.150 nan 0.000 0.490 712 D N 0.285 120.743 120.400 0.095 0.000 2.389 712 D HA 0.148 4.787 4.640 -0.002 0.000 0.247 712 D C -0.290 176.096 176.300 0.142 0.000 1.128 712 D CA 0.699 54.761 54.000 0.105 0.000 0.884 712 D CB 0.251 41.087 40.800 0.059 0.000 1.194 712 D HN 0.493 nan 8.370 nan 0.000 0.441 713 H N 2.767 121.869 119.070 0.053 0.000 2.866 713 H HA 0.181 4.736 4.556 -0.002 0.000 0.287 713 H C 0.271 175.614 175.328 0.024 0.000 1.106 713 H CA -0.118 55.958 56.048 0.046 0.000 1.396 713 H CB 0.877 30.690 29.762 0.084 0.000 1.469 713 H HN 0.500 nan 8.280 nan 0.000 0.500 714 T N 0.401 114.854 114.554 -0.169 0.000 3.060 714 T HA 0.147 4.496 4.350 -0.002 0.000 0.249 714 T C 0.967 175.584 174.700 -0.138 0.000 1.079 714 T CA 0.243 62.297 62.100 -0.077 0.000 1.013 714 T CB -0.061 68.784 68.868 -0.039 0.000 0.975 714 T HN 0.560 nan 8.240 nan 0.000 0.518 715 K N 1.337 121.476 120.400 -0.435 0.000 2.380 715 K HA 0.273 4.592 4.320 -0.002 0.000 0.267 715 K C 0.397 176.942 176.600 -0.091 0.000 0.990 715 K CA 0.148 56.207 56.287 -0.380 0.000 0.946 715 K CB -0.668 31.343 32.500 -0.814 0.000 0.937 715 K HN 0.607 nan 8.250 nan 0.000 0.491 716 N N 0.034 118.763 118.700 0.049 0.000 2.322 716 N HA 0.207 4.946 4.740 -0.002 0.000 0.216 716 N C -0.945 174.749 175.510 0.306 0.000 1.144 716 N CA -0.025 53.138 53.050 0.189 0.000 0.830 716 N CB -0.191 38.401 38.487 0.175 0.000 1.034 716 N HN 0.722 nan 8.380 nan 0.000 0.484 717 Y N -2.233 118.178 120.300 0.186 0.000 2.624 717 Y HA 0.560 5.109 4.550 -0.002 0.000 0.334 717 Y C -1.759 174.282 175.900 0.235 0.000 1.155 717 Y CA -1.478 56.730 58.100 0.180 0.000 1.046 717 Y CB 0.904 39.428 38.460 0.106 0.000 1.316 717 Y HN -0.323 nan 8.280 nan 0.000 0.457 718 L N 2.391 123.773 121.223 0.264 0.000 2.319 718 L HA 0.721 5.060 4.340 -0.002 0.000 0.267 718 L C -0.464 176.611 176.870 0.341 0.000 1.011 718 L CA -1.191 53.747 54.840 0.162 0.000 0.818 718 L CB 2.297 44.261 42.059 -0.158 0.000 1.316 718 L HN 0.693 nan 8.230 nan 0.000 0.432 719 R N -0.712 119.961 120.500 0.288 0.000 2.460 719 R HA 0.234 4.573 4.340 -0.002 0.000 0.303 719 R C 0.530 176.939 176.300 0.181 0.000 0.968 719 R CA -0.639 55.617 56.100 0.261 0.000 0.889 719 R CB 1.740 32.179 30.300 0.231 0.000 1.123 719 R HN 0.520 nan 8.270 nan 0.000 0.455 720 H N 2.469 121.593 119.070 0.090 0.000 2.289 720 H HA -0.287 4.268 4.556 -0.002 0.000 0.294 720 H C 2.123 177.265 175.328 -0.310 0.000 1.095 720 H CA 3.124 59.116 56.048 -0.093 0.000 1.256 720 H CB 0.409 30.066 29.762 -0.176 0.000 1.359 720 H HN 0.842 nan 8.280 nan 0.000 0.487 721 E N 0.717 120.896 120.200 -0.035 0.000 2.118 721 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 721 E C 2.015 178.587 176.600 -0.045 0.000 0.992 721 E CA 1.580 57.961 56.400 -0.032 0.000 0.804 721 E CB -0.608 29.111 29.700 0.033 0.000 0.741 721 E HN 0.686 nan 8.360 nan 0.000 0.458 722 D N 0.105 120.492 120.400 -0.020 0.000 2.117 722 D HA -0.044 4.595 4.640 -0.002 0.000 0.198 722 D C 2.196 178.538 176.300 0.070 0.000 0.982 722 D CA 0.953 54.947 54.000 -0.011 0.000 0.828 722 D CB -0.196 40.625 40.800 0.035 0.000 0.967 722 D HN 0.423 nan 8.370 nan 0.000 0.464 723 L N 0.041 121.270 121.223 0.010 0.000 2.017 723 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 723 L C 2.468 179.236 176.870 -0.170 0.000 1.073 723 L CA 0.802 55.621 54.840 -0.036 0.000 0.745 723 L CB -0.430 41.470 42.059 -0.265 0.000 0.894 723 L HN -0.020 nan 8.230 nan 0.000 0.432 724 F N 0.874 120.447 119.950 -0.629 0.000 2.250 724 F HA -0.203 4.323 4.527 -0.002 0.000 0.301 724 F C 2.397 178.031 175.800 -0.278 0.000 1.077 724 F CA 1.089 58.646 58.000 -0.738 0.000 1.348 724 F CB -0.741 37.940 39.000 -0.532 0.000 1.040 724 F HN 0.071 nan 8.300 nan 0.000 0.509 725 K N -0.181 120.246 120.400 0.046 0.000 2.362 725 K HA 0.133 4.452 4.320 -0.002 0.000 0.200 725 K C 1.325 177.988 176.600 0.106 0.000 1.046 725 K CA 0.560 56.880 56.287 0.054 0.000 0.952 725 K CB -0.451 32.054 32.500 0.009 0.000 0.753 725 K HN 0.359 nan 8.250 nan 0.000 0.466 726 G N 0.098 109.011 108.800 0.187 0.000 2.698 726 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.233 726 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.233 726 G C 0.269 175.300 174.900 0.218 0.000 1.352 726 G CA -0.344 44.910 45.100 0.257 0.000 0.879 726 G HN 0.667 nan 8.290 nan 0.000 0.567 727 G N -3.080 105.824 108.800 0.173 0.000 2.418 727 G HA2 0.472 4.431 3.960 -0.002 0.000 0.206 727 G HA3 0.472 4.431 3.960 -0.002 0.000 0.206 727 G C -0.164 174.819 174.900 0.138 0.000 1.202 727 G CA 0.565 45.756 45.100 0.151 0.000 1.061 727 G HN 2.217 nan 8.290 nan 0.000 0.563 728 T N 0.543 115.187 114.554 0.150 0.000 2.861 728 T HA 0.676 5.025 4.350 -0.002 0.000 0.287 728 T C -0.164 174.570 174.700 0.056 0.000 1.003 728 T CA -0.245 61.904 62.100 0.080 0.000 0.977 728 T CB 1.478 70.382 68.868 0.060 0.000 0.996 728 T HN 0.603 nan 8.240 nan 0.000 0.448 729 I N 2.652 123.170 120.570 -0.087 0.000 2.378 729 I HA 0.455 4.623 4.170 -0.002 0.000 0.291 729 I C -0.091 175.972 176.117 -0.091 0.000 0.992 729 I CA -0.821 60.358 61.300 -0.203 0.000 1.154 729 I CB 1.854 39.592 38.000 -0.437 0.000 1.315 729 I HN 0.288 nan 8.210 nan 0.000 0.448 730 K N 5.035 125.406 120.400 -0.048 0.000 2.206 730 K HA 0.651 4.969 4.320 -0.002 0.000 0.264 730 K C -1.362 175.234 176.600 -0.007 0.000 0.967 730 K CA -0.468 55.812 56.287 -0.011 0.000 0.844 730 K CB 1.739 34.249 32.500 0.016 0.000 1.099 730 K HN 0.317 nan 8.250 nan 0.000 0.441 731 V N 3.233 123.149 119.914 0.003 0.000 2.407 731 V HA 0.160 4.279 4.120 -0.002 0.000 0.291 731 V C -0.856 175.252 176.094 0.024 0.000 1.018 731 V CA -0.967 61.345 62.300 0.019 0.000 0.842 731 V CB 1.466 33.303 31.823 0.023 0.000 0.996 731 V HN 0.722 nan 8.190 nan 0.000 0.426 732 D N 5.757 126.174 120.400 0.029 0.000 2.393 732 D HA 0.310 4.949 4.640 -0.002 0.000 0.232 732 D C 0.059 176.373 176.300 0.023 0.000 1.192 732 D CA -0.278 53.735 54.000 0.022 0.000 0.882 732 D CB 0.591 41.403 40.800 0.020 0.000 1.038 732 D HN 0.218 nan 8.370 nan 0.000 0.499 733 M N 1.703 121.312 119.600 0.015 0.000 2.250 733 M HA 0.264 4.743 4.480 -0.002 0.000 0.344 733 M C 0.456 176.751 176.300 -0.008 0.000 1.150 733 M CA -0.335 54.971 55.300 0.009 0.000 1.147 733 M CB 0.862 33.460 32.600 -0.003 0.000 1.498 733 M HN 0.304 nan 8.290 nan 0.000 0.461 734 S N 1.073 116.765 115.700 -0.013 0.000 2.618 734 S HA 0.526 4.994 4.470 -0.002 0.000 0.277 734 S C 0.255 174.809 174.600 -0.076 0.000 1.138 734 S CA -0.677 57.501 58.200 -0.036 0.000 0.844 734 S CB 1.172 64.352 63.200 -0.033 0.000 1.127 734 S HN 0.745 nan 8.310 nan 0.000 0.474 735 N N 0.474 119.119 118.700 -0.091 0.000 2.280 735 N HA 0.193 4.932 4.740 -0.002 0.000 0.192 735 N C 0.173 175.664 175.510 -0.033 0.000 1.109 735 N CA 0.128 53.093 53.050 -0.140 0.000 0.855 735 N CB -0.285 38.133 38.487 -0.114 0.000 0.974 735 N HN 0.721 nan 8.380 nan 0.000 0.482 736 R N 1.199 121.649 120.500 -0.083 0.000 2.670 736 R HA 0.607 4.946 4.340 -0.002 0.000 0.289 736 R C -2.981 172.953 176.300 -0.611 0.000 0.965 736 R CA -1.945 53.988 56.100 -0.279 0.000 0.899 736 R CB 0.086 30.254 30.300 -0.220 0.000 1.173 736 R HN 0.199 nan 8.270 nan 0.000 0.456 737 P HA 0.099 nan 4.420 nan 0.000 0.271 737 P C -1.071 175.836 177.300 -0.654 0.000 1.218 737 P CA -0.427 61.933 63.100 -1.233 0.000 0.780 737 P CB 0.867 31.815 31.700 -1.252 0.000 0.901 738 N N 2.844 121.286 118.700 -0.431 0.000 2.485 738 N HA 0.085 4.824 4.740 -0.002 0.000 0.243 738 N C 0.510 175.758 175.510 -0.437 0.000 0.987 738 N CA -0.365 52.489 53.050 -0.327 0.000 0.940 738 N CB -0.094 38.310 38.487 -0.137 0.000 1.122 738 N HN 0.058 nan 8.380 nan 0.000 0.509 739 L N 2.836 123.683 121.223 -0.627 0.000 2.622 739 L HA 0.122 4.461 4.340 -0.002 0.000 0.233 739 L C 1.344 178.007 176.870 -0.344 0.000 1.156 739 L CA 0.684 55.000 54.840 -0.872 0.000 0.866 739 L CB -0.659 40.971 42.059 -0.715 0.000 0.980 739 L HN 0.585 nan 8.230 nan 0.000 0.448 740 N N -0.986 117.619 118.700 -0.159 0.000 2.294 740 N HA 0.047 4.786 4.740 -0.002 0.000 0.186 740 N C 0.813 176.354 175.510 0.051 0.000 1.107 740 N CA -0.012 53.022 53.050 -0.027 0.000 0.884 740 N CB 0.811 39.270 38.487 -0.045 0.000 1.030 740 N HN 0.243 nan 8.380 nan 0.000 0.482 741 R N 0.629 121.173 120.500 0.073 0.000 2.340 741 R HA 0.299 4.638 4.340 -0.002 0.000 0.300 741 R C 0.570 176.975 176.300 0.175 0.000 1.069 741 R CA 0.662 56.826 56.100 0.106 0.000 0.984 741 R CB 0.305 30.664 30.300 0.097 0.000 1.003 741 R HN 0.201 nan 8.270 nan 0.000 0.459 742 G N 2.674 111.550 108.800 0.128 0.000 2.176 742 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.252 742 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.252 742 G C 0.530 175.519 174.900 0.148 0.000 1.024 742 G CA 0.764 45.942 45.100 0.130 0.000 0.755 742 G HN 0.762 nan 8.290 nan 0.000 0.507 743 T N -2.945 111.699 114.554 0.151 0.000 3.014 743 T HA 0.354 4.702 4.350 -0.002 0.000 0.250 743 T C 1.105 175.863 174.700 0.097 0.000 1.060 743 T CA 0.627 62.818 62.100 0.152 0.000 1.040 743 T CB 0.586 69.569 68.868 0.192 0.000 0.971 743 T HN 0.442 nan 8.240 nan 0.000 0.497 744 K N 1.985 122.430 120.400 0.074 0.000 2.414 744 K HA 0.083 4.402 4.320 -0.002 0.000 0.272 744 K C 1.439 178.066 176.600 0.046 0.000 0.993 744 K CA -0.200 56.118 56.287 0.051 0.000 0.964 744 K CB 0.618 33.139 32.500 0.035 0.000 0.925 744 K HN 0.037 nan 8.250 nan 0.000 0.487 745 E N 3.064 123.287 120.200 0.037 0.000 2.110 745 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 745 E C 1.127 177.748 176.600 0.036 0.000 0.988 745 E CA 1.497 57.916 56.400 0.031 0.000 0.804 745 E CB 0.230 29.943 29.700 0.022 0.000 0.745 745 E HN 0.714 nan 8.360 nan 0.000 0.458 746 E N 0.128 120.351 120.200 0.039 0.000 2.516 746 E HA -0.138 4.211 4.350 -0.002 0.000 0.199 746 E C 0.512 177.163 176.600 0.085 0.000 1.069 746 E CA 0.674 57.108 56.400 0.056 0.000 0.876 746 E CB -0.050 29.673 29.700 0.039 0.000 0.843 746 E HN 0.193 nan 8.360 nan 0.000 0.530 747 D N 0.632 121.072 120.400 0.067 0.000 2.347 747 D HA 0.024 4.663 4.640 -0.002 0.000 0.213 747 D C 0.675 177.069 176.300 0.157 0.000 0.985 747 D CA 0.330 54.374 54.000 0.074 0.000 0.879 747 D CB 0.088 40.914 40.800 0.043 0.000 0.919 747 D HN 0.197 nan 8.370 nan 0.000 0.526 748 M N 1.699 121.357 119.600 0.097 0.000 2.243 748 M HA 0.220 4.699 4.480 -0.002 0.000 0.341 748 M C -2.094 174.162 176.300 -0.074 0.000 1.130 748 M CA -2.011 53.280 55.300 -0.016 0.000 1.162 748 M CB -0.216 32.350 32.600 -0.057 0.000 1.497 748 M HN -0.246 nan 8.290 nan 0.000 0.456 749 P HA 0.118 nan 4.420 nan 0.000 0.277 749 P C -0.812 176.318 177.300 -0.283 0.000 1.276 749 P CA -0.468 62.309 63.100 -0.538 0.000 0.788 749 P CB 0.251 31.570 31.700 -0.635 0.000 1.114 750 Y N 0.401 120.538 120.300 -0.272 0.000 2.712 750 Y HA 0.173 4.722 4.550 -0.002 0.000 0.333 750 Y C -0.382 175.585 175.900 0.111 0.000 1.225 750 Y CA 1.129 59.202 58.100 -0.045 0.000 1.499 750 Y CB 0.173 38.642 38.460 0.015 0.000 1.288 750 Y HN 0.204 nan 8.280 nan 0.000 0.575 751 S N 7.070 122.463 115.700 -0.511 0.000 2.547 751 S HA 0.168 4.637 4.470 -0.002 0.000 0.281 751 S C -0.017 174.238 174.600 -0.575 0.000 1.118 751 S CA -0.832 57.186 58.200 -0.304 0.000 0.947 751 S CB 1.193 64.349 63.200 -0.073 0.000 1.053 751 S HN 0.779 nan 8.310 nan 0.000 0.482 752 F N 3.266 123.072 119.950 -0.241 0.000 2.126 752 F HA -0.154 4.372 4.527 -0.002 0.000 0.299 752 F C 2.290 178.083 175.800 -0.013 0.000 1.096 752 F CA 1.952 60.004 58.000 0.085 0.000 1.255 752 F CB -0.779 38.433 39.000 0.354 0.000 0.997 752 F HN 0.589 nan 8.300 nan 0.000 0.479 753 S N -0.170 115.503 115.700 -0.045 0.000 2.420 753 S HA -0.194 4.274 4.470 -0.002 0.000 0.237 753 S C 0.885 175.375 174.600 -0.183 0.000 1.023 753 S CA 1.149 59.263 58.200 -0.142 0.000 0.991 753 S CB -0.567 62.601 63.200 -0.052 0.000 0.792 753 S HN 0.356 nan 8.310 nan 0.000 0.488 754 K N 2.130 122.416 120.400 -0.191 0.000 2.265 754 K HA 0.358 4.677 4.320 -0.002 0.000 0.242 754 K C -0.141 176.372 176.600 -0.144 0.000 1.137 754 K CA 0.103 56.296 56.287 -0.156 0.000 1.082 754 K CB 0.460 32.876 32.500 -0.140 0.000 1.731 754 K HN 0.351 nan 8.250 nan 0.000 0.392 755 E N 0.000 120.118 120.200 -0.136 0.000 2.725 755 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 755 E CA 0.000 56.361 56.400 -0.066 0.000 0.976 755 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 755 E HN 0.000 nan 8.360 nan 0.000 0.440