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 1smy_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N -2.287 118.932 121.223 -0.007 0.000 2.815 2 L HA 0.567 4.907 4.340 0.000 0.000 0.241 2 L C 0.558 177.424 176.870 -0.007 0.000 1.047 2 L CA 0.756 55.592 54.840 -0.006 0.000 0.939 2 L CB -0.778 41.278 42.059 -0.005 0.000 1.490 2 L HN 0.741 nan 8.230 nan 0.000 0.510 3 D N 0.594 120.989 120.400 -0.009 0.000 2.626 3 D HA 0.174 4.814 4.640 0.000 0.000 0.260 3 D C 1.934 178.226 176.300 -0.014 0.000 1.281 3 D CA 1.011 55.005 54.000 -0.010 0.000 1.098 3 D CB -0.134 40.660 40.800 -0.010 0.000 0.923 3 D HN 0.013 nan 8.370 nan 0.000 0.233 4 S N -0.108 115.582 115.700 -0.017 0.000 2.372 4 S HA -0.216 4.254 4.470 0.000 0.000 0.227 4 S C 1.752 176.335 174.600 -0.028 0.000 1.044 4 S CA 1.679 59.864 58.200 -0.024 0.000 1.050 4 S CB -0.260 62.925 63.200 -0.026 0.000 0.901 4 S HN 0.091 nan 8.310 nan 0.000 0.447 5 K N 0.986 121.371 120.400 -0.025 0.000 2.116 5 K HA 0.152 4.472 4.320 0.000 0.000 0.203 5 K C 1.835 178.424 176.600 -0.019 0.000 1.052 5 K CA 0.569 56.840 56.287 -0.025 0.000 0.952 5 K CB -0.550 31.937 32.500 -0.022 0.000 0.729 5 K HN 0.224 nan 8.250 nan 0.000 0.446 6 L N 1.097 122.311 121.223 -0.014 0.000 2.275 6 L HA -0.012 4.328 4.340 0.000 0.000 0.215 6 L C 0.825 177.690 176.870 -0.008 0.000 1.119 6 L CA 1.633 56.468 54.840 -0.009 0.000 0.790 6 L CB -0.187 41.868 42.059 -0.007 0.000 0.919 6 L HN 0.001 nan 8.230 nan 0.000 0.443 7 K N 0.494 120.886 120.400 -0.013 0.000 2.706 7 K HA 0.216 4.536 4.320 0.000 0.000 0.217 7 K C 0.609 177.198 176.600 -0.018 0.000 1.019 7 K CA 0.116 56.395 56.287 -0.014 0.000 1.181 7 K CB -0.308 32.181 32.500 -0.018 0.000 0.940 7 K HN 0.399 nan 8.250 nan 0.000 0.491 8 A N 2.126 124.937 122.820 -0.016 0.000 2.425 8 A HA 0.204 4.524 4.320 0.000 0.000 0.242 8 A C -2.172 175.410 177.584 -0.002 0.000 1.077 8 A CA -1.190 50.836 52.037 -0.018 0.000 0.781 8 A CB -0.142 18.850 19.000 -0.013 0.000 1.020 8 A HN 0.069 nan 8.150 nan 0.000 0.494 9 P HA 0.083 nan 4.420 nan 0.000 0.260 9 P C -0.492 176.850 177.300 0.069 0.000 1.172 9 P CA 0.258 63.370 63.100 0.021 0.000 0.760 9 P CB 0.311 32.007 31.700 -0.007 0.000 0.773 10 V N 5.754 125.718 119.914 0.083 0.000 2.096 10 V HA 0.042 4.162 4.120 0.000 0.000 0.259 10 V C 0.417 176.617 176.094 0.176 0.000 1.420 10 V CA -0.383 61.976 62.300 0.099 0.000 1.336 10 V CB -1.490 30.367 31.823 0.057 0.000 1.394 10 V HN 0.439 nan 8.190 nan 0.000 0.494 11 F N 4.996 124.957 119.950 0.017 0.000 2.506 11 F HA 0.211 4.738 4.527 0.000 0.000 0.353 11 F C 1.142 176.963 175.800 0.034 0.000 1.194 11 F CA -0.400 57.623 58.000 0.038 0.000 1.048 11 F CB -0.364 38.661 39.000 0.043 0.000 1.160 11 F HN 0.525 nan 8.300 nan 0.000 0.598 12 T N 2.824 117.365 114.554 -0.022 0.000 2.934 12 T HA 0.800 5.150 4.350 0.000 0.000 0.283 12 T C -0.424 174.053 174.700 -0.372 0.000 1.005 12 T CA -0.798 61.187 62.100 -0.191 0.000 1.041 12 T CB 2.010 70.829 68.868 -0.081 0.000 1.042 12 T HN 0.250 nan 8.240 nan 0.000 0.505 13 V N 1.207 120.885 119.914 -0.393 0.000 3.007 13 V HA 0.678 4.798 4.120 0.000 0.000 0.311 13 V C -0.491 175.358 176.094 -0.407 0.000 1.120 13 V CA -1.172 60.833 62.300 -0.492 0.000 0.980 13 V CB 2.306 33.793 31.823 -0.560 0.000 1.033 13 V HN 0.936 nan 8.190 nan 0.000 0.429 14 R N 1.131 121.321 120.500 -0.517 0.000 2.631 14 R HA 0.560 4.900 4.340 0.000 0.000 0.289 14 R C -1.176 174.774 176.300 -0.583 0.000 1.303 14 R CA -0.294 55.538 56.100 -0.446 0.000 0.989 14 R CB 1.942 32.019 30.300 -0.371 0.000 1.208 14 R HN 0.742 nan 8.270 nan 0.000 0.461 15 T N 1.928 116.209 114.554 -0.455 0.000 2.881 15 T HA 0.269 4.619 4.350 0.000 0.000 0.291 15 T C -1.081 173.461 174.700 -0.263 0.000 0.990 15 T CA -0.590 61.251 62.100 -0.433 0.000 0.976 15 T CB 1.074 69.724 68.868 -0.363 0.000 0.970 15 T HN 0.254 nan 8.240 nan 0.000 0.438 16 Q N 2.877 122.541 119.800 -0.227 0.000 2.368 16 Q HA 0.566 4.906 4.340 0.000 0.000 0.263 16 Q C 0.546 176.519 176.000 -0.046 0.000 1.009 16 Q CA -0.151 55.591 55.803 -0.102 0.000 0.818 16 Q CB 1.115 29.823 28.738 -0.050 0.000 1.239 16 Q HN 1.266 nan 8.270 nan 0.000 0.464 17 G N 2.105 110.883 108.800 -0.038 0.000 2.755 17 G HA2 -0.298 3.662 3.960 0.000 0.000 0.686 17 G HA3 -0.298 3.662 3.960 0.000 0.000 0.686 17 G C 0.217 175.113 174.900 -0.006 0.000 1.427 17 G CA -0.598 44.496 45.100 -0.009 0.000 0.873 17 G HN 0.721 nan 8.290 nan 0.000 0.580 18 R N 0.557 121.065 120.500 0.012 0.000 2.357 18 R HA 0.022 4.362 4.340 0.000 0.000 0.202 18 R C 1.717 178.046 176.300 0.049 0.000 1.047 18 R CA 1.612 57.728 56.100 0.026 0.000 1.034 18 R CB 0.017 30.336 30.300 0.031 0.000 0.875 18 R HN 0.639 nan 8.270 nan 0.000 0.473 19 E N -0.002 120.229 120.200 0.051 0.000 2.048 19 E HA 0.005 4.355 4.350 0.000 0.000 0.193 19 E C 0.016 176.652 176.600 0.060 0.000 0.956 19 E CA 0.481 56.931 56.400 0.083 0.000 0.846 19 E CB -0.200 29.558 29.700 0.097 0.000 0.827 19 E HN 0.242 nan 8.360 nan 0.000 0.466 20 Y N 0.247 120.415 120.300 -0.221 0.000 2.309 20 Y HA 0.468 5.018 4.550 0.000 0.000 0.327 20 Y C -0.087 175.625 175.900 -0.314 0.000 1.172 20 Y CA -0.362 57.471 58.100 -0.445 0.000 1.280 20 Y CB 0.916 39.065 38.460 -0.518 0.000 1.234 20 Y HN 0.091 nan 8.280 nan 0.000 0.512 21 G N 5.789 114.279 108.800 -0.517 0.000 2.513 21 G HA2 0.218 4.178 3.960 0.000 0.000 0.282 21 G HA3 0.218 4.178 3.960 0.000 0.000 0.282 21 G C -1.806 172.581 174.900 -0.856 0.000 1.397 21 G CA -0.697 44.004 45.100 -0.665 0.000 1.291 21 G HN 0.657 nan 8.290 nan 0.000 0.596 22 E N 0.673 120.214 120.200 -1.097 0.000 2.319 22 E HA 0.607 4.957 4.350 0.000 0.000 0.268 22 E C -1.128 174.935 176.600 -0.896 0.000 1.050 22 E CA -0.298 55.669 56.400 -0.720 0.000 0.878 22 E CB 1.668 31.033 29.700 -0.558 0.000 1.066 22 E HN 0.344 nan 8.360 nan 0.000 0.406 23 F N 0.692 120.633 119.950 -0.015 0.000 2.653 23 F HA 0.272 4.799 4.527 0.000 0.000 0.327 23 F C -0.592 175.311 175.800 0.171 0.000 1.195 23 F CA -0.842 57.231 58.000 0.122 0.000 0.993 23 F CB 1.340 40.518 39.000 0.296 0.000 1.259 23 F HN 0.087 nan 8.300 nan 0.000 0.478 24 V N 4.425 124.517 119.914 0.298 0.000 2.715 24 V HA 0.693 4.813 4.120 0.000 0.000 0.310 24 V C -0.834 175.465 176.094 0.342 0.000 1.054 24 V CA -0.944 61.500 62.300 0.241 0.000 0.928 24 V CB 2.382 34.267 31.823 0.105 0.000 1.007 24 V HN 0.671 nan 8.190 nan 0.000 0.437 25 L N 4.100 125.462 121.223 0.232 0.000 2.737 25 L HA 0.638 4.978 4.340 0.000 0.000 0.261 25 L C -1.083 175.849 176.870 0.102 0.000 0.949 25 L CA 0.090 55.044 54.840 0.190 0.000 0.952 25 L CB 1.259 43.401 42.059 0.139 0.000 1.337 25 L HN 0.931 nan 8.230 nan 0.000 0.430 26 E N 4.983 125.232 120.200 0.081 0.000 2.423 26 E HA 0.596 4.946 4.350 0.000 0.000 0.280 26 E C -3.142 173.478 176.600 0.033 0.000 1.030 26 E CA -1.794 54.636 56.400 0.050 0.000 0.812 26 E CB 2.463 32.196 29.700 0.056 0.000 1.313 26 E HN 0.269 nan 8.360 nan 0.000 0.456 27 P HA 0.471 nan 4.420 nan 0.000 0.277 27 P C -0.772 176.520 177.300 -0.013 0.000 1.271 27 P CA -0.446 62.660 63.100 0.009 0.000 0.795 27 P CB 0.566 32.267 31.700 0.002 0.000 1.101 28 L N -0.181 121.037 121.223 -0.008 0.000 2.472 28 L HA 0.320 4.660 4.340 0.000 0.000 0.260 28 L C 0.275 177.139 176.870 -0.010 0.000 0.963 28 L CA -1.030 53.787 54.840 -0.039 0.000 0.829 28 L CB 2.069 44.143 42.059 0.025 0.000 1.348 28 L HN 0.278 nan 8.230 nan 0.000 0.408 29 E N 1.084 121.218 120.200 -0.110 0.000 2.435 29 E HA 0.003 4.353 4.350 0.000 0.000 0.256 29 E C -0.136 176.646 176.600 0.303 0.000 1.245 29 E CA -0.225 56.190 56.400 0.025 0.000 0.989 29 E CB 0.432 30.041 29.700 -0.153 0.000 0.983 29 E HN 0.374 nan 8.360 nan 0.000 0.480 30 R N -0.132 120.532 120.500 0.274 0.000 2.485 30 R HA -0.013 4.327 4.340 0.000 0.000 0.304 30 R C 0.765 177.184 176.300 0.198 0.000 0.934 30 R CA 1.271 57.493 56.100 0.203 0.000 1.102 30 R CB -0.670 29.708 30.300 0.129 0.000 0.906 30 R HN 0.679 nan 8.270 nan 0.000 0.407 31 G N 3.951 112.819 108.800 0.113 0.000 2.341 31 G HA2 -0.312 3.648 3.960 0.000 0.000 0.292 31 G HA3 -0.312 3.648 3.960 0.000 0.000 0.292 31 G C 0.182 175.045 174.900 -0.062 0.000 1.021 31 G CA 0.571 45.681 45.100 0.016 0.000 0.905 31 G HN 0.648 nan 8.290 nan 0.000 0.508 32 F N 0.071 120.016 119.950 -0.008 0.000 2.446 32 F HA 0.240 4.767 4.527 0.000 0.000 0.292 32 F C 2.722 178.496 175.800 -0.043 0.000 1.096 32 F CA 1.195 59.178 58.000 -0.029 0.000 1.438 32 F CB -0.328 38.653 39.000 -0.032 0.000 1.107 32 F HN 0.215 nan 8.300 nan 0.000 0.546 33 G N 0.132 109.032 108.800 0.166 0.000 2.469 33 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 33 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 33 G C 1.717 176.612 174.900 -0.008 0.000 1.136 33 G CA 1.532 46.682 45.100 0.084 0.000 0.759 33 G HN 0.249 nan 8.290 nan 0.000 0.562 34 V N 0.878 120.797 119.914 0.008 0.000 2.323 34 V HA -0.141 3.979 4.120 0.000 0.000 0.244 34 V C 3.075 179.070 176.094 -0.166 0.000 1.041 34 V CA 2.232 64.507 62.300 -0.042 0.000 1.025 34 V CB -1.081 30.768 31.823 0.044 0.000 0.656 34 V HN 0.393 nan 8.190 nan 0.000 0.451 35 T N 0.480 114.952 114.554 -0.138 0.000 2.897 35 T HA -0.108 4.242 4.350 0.000 0.000 0.271 35 T C 1.671 176.287 174.700 -0.141 0.000 1.084 35 T CA 1.389 63.391 62.100 -0.164 0.000 1.123 35 T CB -0.188 68.527 68.868 -0.255 0.000 0.865 35 T HN 0.298 nan 8.240 nan 0.000 0.496 36 L N -0.118 121.019 121.223 -0.144 0.000 2.265 36 L HA 0.274 4.614 4.340 0.000 0.000 0.195 36 L C 3.082 179.774 176.870 -0.296 0.000 1.083 36 L CA 0.789 55.536 54.840 -0.155 0.000 0.798 36 L CB -1.108 40.898 42.059 -0.088 0.000 0.989 36 L HN 0.270 nan 8.230 nan 0.000 0.472 37 G N 0.429 108.947 108.800 -0.470 0.000 2.513 37 G HA2 -0.369 3.591 3.960 0.000 0.000 0.219 37 G HA3 -0.369 3.591 3.960 0.000 0.000 0.219 37 G C 1.286 175.565 174.900 -1.035 0.000 1.160 37 G CA 1.298 45.892 45.100 -0.844 0.000 0.767 37 G HN 0.419 nan 8.290 nan 0.000 0.571 38 N N 1.126 119.206 118.700 -1.032 0.000 2.013 38 N HA -0.099 4.641 4.740 0.000 0.000 0.195 38 N C -0.200 175.201 175.510 -0.181 0.000 1.051 38 N CA 1.678 54.455 53.050 -0.455 0.000 0.851 38 N CB -0.510 37.869 38.487 -0.179 0.000 1.044 38 N HN 0.157 nan 8.380 nan 0.000 0.422 39 P HA -0.117 nan 4.420 nan 0.000 0.216 39 P C 1.622 178.879 177.300 -0.072 0.000 1.153 39 P CA 1.114 64.161 63.100 -0.088 0.000 0.858 39 P CB -0.113 31.535 31.700 -0.087 0.000 0.789 40 L N -0.932 120.226 121.223 -0.109 0.000 2.042 40 L HA -0.215 4.125 4.340 0.000 0.000 0.210 40 L C 2.840 179.697 176.870 -0.022 0.000 1.076 40 L CA 1.660 56.453 54.840 -0.078 0.000 0.749 40 L CB -0.738 41.251 42.059 -0.117 0.000 0.893 40 L HN -0.048 nan 8.230 nan 0.000 0.432 41 R N 0.605 121.103 120.500 -0.004 0.000 2.073 41 R HA -0.177 4.163 4.340 0.000 0.000 0.234 41 R C 2.485 178.836 176.300 0.085 0.000 1.134 41 R CA 1.503 57.666 56.100 0.104 0.000 0.952 41 R CB -0.142 30.301 30.300 0.237 0.000 0.850 41 R HN 0.282 nan 8.270 nan 0.000 0.433 42 R N 0.170 120.704 120.500 0.056 0.000 2.103 42 R HA -0.145 4.195 4.340 0.000 0.000 0.242 42 R C 2.314 178.641 176.300 0.045 0.000 1.142 42 R CA 1.633 57.763 56.100 0.049 0.000 0.960 42 R CB -0.385 29.929 30.300 0.024 0.000 0.858 42 R HN 0.286 nan 8.270 nan 0.000 0.439 43 I N 1.179 121.767 120.570 0.029 0.000 2.113 43 I HA -0.236 3.934 4.170 0.000 0.000 0.238 43 I C 2.403 178.552 176.117 0.053 0.000 1.070 43 I CA 1.408 62.729 61.300 0.036 0.000 1.332 43 I CB -1.255 36.756 38.000 0.019 0.000 1.044 43 I HN 0.167 nan 8.210 nan 0.000 0.402 44 L N 0.041 121.296 121.223 0.053 0.000 2.351 44 L HA -0.198 4.142 4.340 0.000 0.000 0.220 44 L C 2.241 179.167 176.870 0.093 0.000 1.127 44 L CA 1.028 55.911 54.840 0.072 0.000 0.786 44 L CB -0.438 41.671 42.059 0.084 0.000 0.914 44 L HN 0.259 nan 8.230 nan 0.000 0.443 45 L N -2.213 119.065 121.223 0.091 0.000 2.590 45 L HA 0.072 4.412 4.340 0.000 0.000 0.227 45 L C 2.072 179.002 176.870 0.099 0.000 1.099 45 L CA 0.462 55.360 54.840 0.096 0.000 0.872 45 L CB 0.142 42.253 42.059 0.087 0.000 1.088 45 L HN 0.253 nan 8.230 nan 0.000 0.479 46 S N -2.795 112.960 115.700 0.092 0.000 3.039 46 S HA 0.072 4.542 4.470 0.000 0.000 0.251 46 S C 1.820 176.477 174.600 0.095 0.000 1.064 46 S CA 0.352 58.611 58.200 0.098 0.000 0.822 46 S CB 0.062 63.312 63.200 0.084 0.000 0.802 46 S HN 0.111 nan 8.310 nan 0.000 0.519 47 S N 2.626 118.375 115.700 0.082 0.000 2.338 47 S HA 0.199 4.669 4.470 0.000 0.000 0.218 47 S C 0.891 175.532 174.600 0.068 0.000 1.032 47 S CA 0.586 58.833 58.200 0.079 0.000 0.999 47 S CB -0.838 62.411 63.200 0.082 0.000 0.905 47 S HN 0.512 nan 8.310 nan 0.000 0.439 48 I N 4.241 124.852 120.570 0.067 0.000 2.943 48 I HA -0.016 4.154 4.170 0.000 0.000 0.296 48 I C -2.513 173.643 176.117 0.065 0.000 1.220 48 I CA -1.013 60.323 61.300 0.061 0.000 1.409 48 I CB -0.101 37.939 38.000 0.067 0.000 1.374 48 I HN 0.088 nan 8.210 nan 0.000 0.545 49 P HA 0.347 nan 4.420 nan 0.000 0.281 49 P C 0.022 177.343 177.300 0.035 0.000 1.249 49 P CA -0.235 62.876 63.100 0.018 0.000 0.810 49 P CB 1.434 33.124 31.700 -0.017 0.000 1.008 50 G N 0.185 109.016 108.800 0.051 0.000 2.947 50 G HA2 0.749 4.709 3.960 0.000 0.000 0.293 50 G HA3 0.749 4.709 3.960 0.000 0.000 0.293 50 G C -1.450 173.522 174.900 0.121 0.000 1.243 50 G CA -0.567 44.586 45.100 0.088 0.000 0.802 50 G HN 0.594 nan 8.290 nan 0.000 0.560 51 T N -3.358 111.297 114.554 0.168 0.000 2.923 51 T HA 0.884 5.234 4.350 0.000 0.000 0.311 51 T C -0.628 174.178 174.700 0.177 0.000 1.183 51 T CA 0.081 62.300 62.100 0.197 0.000 1.020 51 T CB 1.671 70.397 68.868 -0.236 0.000 1.165 51 T HN 2.326 nan 8.240 nan 0.000 0.482 52 A N 1.365 124.306 122.820 0.202 0.000 2.569 52 A HA 0.637 4.957 4.320 0.000 0.000 0.292 52 A C -0.647 176.926 177.584 -0.019 0.000 1.032 52 A CA -0.881 51.151 52.037 -0.009 0.000 0.669 52 A CB 0.708 19.610 19.000 -0.164 0.000 1.290 52 A HN 1.297 nan 8.150 nan 0.000 0.422 53 V N 1.072 120.957 119.914 -0.049 0.000 2.720 53 V HA 0.262 4.382 4.120 0.000 0.000 0.307 53 V C 1.412 177.465 176.094 -0.068 0.000 1.071 53 V CA 1.678 63.960 62.300 -0.030 0.000 1.199 53 V CB 0.959 32.767 31.823 -0.025 0.000 0.900 53 V HN 1.204 nan 8.190 nan 0.000 0.494 54 T N 1.807 116.348 114.554 -0.023 0.000 2.986 54 T HA 0.240 4.590 4.350 0.000 0.000 0.264 54 T C 0.275 175.006 174.700 0.050 0.000 0.964 54 T CA 0.654 62.717 62.100 -0.062 0.000 0.895 54 T CB 0.117 68.916 68.868 -0.116 0.000 1.163 54 T HN 0.770 nan 8.240 nan 0.000 0.517 55 S N 0.093 115.829 115.700 0.060 0.000 2.542 55 S HA 0.662 5.132 4.470 0.000 0.000 0.276 55 S C -1.924 172.729 174.600 0.087 0.000 1.148 55 S CA -0.455 57.795 58.200 0.085 0.000 0.886 55 S CB 1.562 64.815 63.200 0.090 0.000 1.109 55 S HN 0.113 nan 8.310 nan 0.000 0.458 56 V N 3.942 123.913 119.914 0.095 0.000 2.876 56 V HA 0.672 4.792 4.120 0.000 0.000 0.312 56 V C -1.515 174.677 176.094 0.164 0.000 1.085 56 V CA -0.742 61.626 62.300 0.113 0.000 0.945 56 V CB 1.924 33.788 31.823 0.068 0.000 1.017 56 V HN 0.893 nan 8.190 nan 0.000 0.428 57 Y N 4.031 124.352 120.300 0.036 0.000 2.354 57 Y HA 0.726 5.276 4.550 0.000 0.000 0.330 57 Y C -1.096 174.819 175.900 0.026 0.000 1.011 57 Y CA -0.933 57.183 58.100 0.027 0.000 1.099 57 Y CB 1.332 39.809 38.460 0.027 0.000 1.179 57 Y HN 0.470 nan 8.280 nan 0.000 0.442 58 I N 5.872 126.050 120.570 -0.653 0.000 2.525 58 I HA 0.218 4.388 4.170 0.000 0.000 0.301 58 I C 1.201 176.905 176.117 -0.687 0.000 0.992 58 I CA -0.707 60.309 61.300 -0.474 0.000 1.162 58 I CB 1.701 39.547 38.000 -0.257 0.000 1.332 58 I HN 0.918 nan 8.210 nan 0.000 0.458 59 E N 3.727 123.740 120.200 -0.312 0.000 2.054 59 E HA -0.275 4.075 4.350 0.000 0.000 0.225 59 E C -0.137 176.362 176.600 -0.168 0.000 1.048 59 E CA 1.998 58.300 56.400 -0.163 0.000 0.899 59 E CB -0.078 29.581 29.700 -0.068 0.000 0.801 59 E HN 0.575 nan 8.360 nan 0.000 0.495 60 D N 0.311 120.635 120.400 -0.126 0.000 2.402 60 D HA 0.174 4.814 4.640 0.000 0.000 0.216 60 D C -0.484 175.768 176.300 -0.079 0.000 1.128 60 D CA -0.062 53.895 54.000 -0.072 0.000 0.833 60 D CB 0.998 41.778 40.800 -0.032 0.000 0.971 60 D HN -0.013 nan 8.370 nan 0.000 0.503 61 V N 2.127 121.953 119.914 -0.146 0.000 2.465 61 V HA 0.078 4.198 4.120 0.000 0.000 0.279 61 V C 1.200 177.250 176.094 -0.074 0.000 1.045 61 V CA -0.275 61.968 62.300 -0.093 0.000 0.938 61 V CB 1.496 33.254 31.823 -0.110 0.000 0.986 61 V HN -0.049 nan 8.190 nan 0.000 0.467 62 L N 2.884 124.138 121.223 0.051 0.000 2.445 62 L HA 0.458 4.798 4.340 0.000 0.000 0.207 62 L C 0.723 177.660 176.870 0.111 0.000 1.053 62 L CA 0.658 55.564 54.840 0.110 0.000 0.841 62 L CB -0.873 41.315 42.059 0.215 0.000 1.074 62 L HN 0.533 nan 8.230 nan 0.000 0.479 63 H N 0.048 119.139 119.070 0.035 0.000 2.496 63 H HA 0.295 4.851 4.556 0.000 0.000 0.342 63 H C 0.714 176.056 175.328 0.023 0.000 1.170 63 H CA -0.382 55.714 56.048 0.080 0.000 1.274 63 H CB 1.377 31.231 29.762 0.154 0.000 1.538 63 H HN 0.127 nan 8.280 nan 0.000 0.542 64 E N 1.448 121.692 120.200 0.074 0.000 2.204 64 E HA -0.106 4.244 4.350 0.000 0.000 0.194 64 E C -0.022 176.329 176.600 -0.415 0.000 0.989 64 E CA 0.860 57.102 56.400 -0.263 0.000 0.824 64 E CB 0.145 29.522 29.700 -0.539 0.000 0.756 64 E HN 0.501 nan 8.360 nan 0.000 0.477 65 F N 0.499 120.500 119.950 0.084 0.000 2.819 65 F HA 0.291 4.818 4.527 0.000 0.000 0.294 65 F C 0.313 176.130 175.800 0.029 0.000 1.166 65 F CA -0.465 57.565 58.000 0.050 0.000 1.374 65 F CB 0.612 39.642 39.000 0.049 0.000 0.956 65 F HN -0.211 nan 8.300 nan 0.000 0.509 66 S N -0.597 115.176 115.700 0.123 0.000 2.745 66 S HA 0.601 5.071 4.470 0.000 0.000 0.292 66 S C 0.025 174.645 174.600 0.034 0.000 1.133 66 S CA -0.618 57.626 58.200 0.073 0.000 0.998 66 S CB 1.930 65.163 63.200 0.054 0.000 1.087 66 S HN 0.176 nan 8.310 nan 0.000 0.551 67 T N 0.967 115.532 114.554 0.019 0.000 2.861 67 T HA 0.631 4.981 4.350 0.000 0.000 0.287 67 T C -1.138 173.559 174.700 -0.004 0.000 1.003 67 T CA -0.634 61.471 62.100 0.008 0.000 0.977 67 T CB 0.132 69.008 68.868 0.012 0.000 0.996 67 T HN 0.422 nan 8.240 nan 0.000 0.448 68 I N 6.488 127.051 120.570 -0.011 0.000 2.321 68 I HA 0.353 4.523 4.170 0.000 0.000 0.291 68 I C -2.105 174.004 176.117 -0.013 0.000 0.998 68 I CA -2.563 58.726 61.300 -0.018 0.000 1.227 68 I CB 1.768 39.750 38.000 -0.030 0.000 1.368 68 I HN 0.454 nan 8.210 nan 0.000 0.466 69 P HA 0.030 nan 4.420 nan 0.000 0.267 69 P C 0.946 178.240 177.300 -0.010 0.000 1.201 69 P CA 0.572 63.667 63.100 -0.009 0.000 0.775 69 P CB 0.574 32.268 31.700 -0.009 0.000 0.854 70 G N 0.414 109.210 108.800 -0.007 0.000 2.196 70 G HA2 -0.237 3.723 3.960 0.000 0.000 0.268 70 G HA3 -0.237 3.723 3.960 0.000 0.000 0.268 70 G C -0.006 174.890 174.900 -0.007 0.000 0.975 70 G CA 0.266 45.362 45.100 -0.007 0.000 0.648 70 G HN 0.529 nan 8.290 nan 0.000 0.538 71 V N 1.469 121.379 119.914 -0.007 0.000 2.313 71 V HA 0.380 4.500 4.120 0.000 0.000 0.278 71 V C 1.456 177.552 176.094 0.003 0.000 1.017 71 V CA 0.117 62.413 62.300 -0.007 0.000 0.823 71 V CB 1.358 33.170 31.823 -0.018 0.000 1.010 71 V HN 0.378 nan 8.190 nan 0.000 0.443 72 K N 3.183 123.591 120.400 0.013 0.000 2.001 72 K HA -0.127 4.193 4.320 0.000 0.000 0.214 72 K C 0.873 177.485 176.600 0.020 0.000 1.050 72 K CA 1.334 57.633 56.287 0.020 0.000 0.934 72 K CB 0.183 32.702 32.500 0.032 0.000 0.718 72 K HN 0.748 nan 8.250 nan 0.000 0.443 73 E N 1.830 122.045 120.200 0.025 0.000 2.459 73 E HA -0.098 4.252 4.350 0.000 0.000 0.264 73 E C -0.383 176.223 176.600 0.010 0.000 1.055 73 E CA 0.419 56.833 56.400 0.023 0.000 0.957 73 E CB 0.285 30.000 29.700 0.025 0.000 0.952 73 E HN 0.292 nan 8.360 nan 0.000 0.448 74 D N -0.246 120.160 120.400 0.010 0.000 2.228 74 D HA 0.147 4.787 4.640 0.000 0.000 0.247 74 D C 1.010 177.302 176.300 -0.013 0.000 0.995 74 D CA -0.683 53.319 54.000 0.003 0.000 0.903 74 D CB 1.487 42.296 40.800 0.014 0.000 1.205 74 D HN 0.050 nan 8.370 nan 0.000 0.459 75 V N 2.106 122.005 119.914 -0.026 0.000 2.317 75 V HA -0.259 3.861 4.120 0.000 0.000 0.251 75 V C 2.155 178.205 176.094 -0.073 0.000 1.065 75 V CA 1.746 64.015 62.300 -0.052 0.000 1.049 75 V CB -0.541 31.242 31.823 -0.066 0.000 0.651 75 V HN 0.579 nan 8.190 nan 0.000 0.450 76 V N -0.264 119.597 119.914 -0.088 0.000 2.427 76 V HA -0.225 3.895 4.120 0.000 0.000 0.248 76 V C 2.380 178.446 176.094 -0.046 0.000 1.051 76 V CA 2.116 64.352 62.300 -0.105 0.000 1.048 76 V CB -0.580 31.178 31.823 -0.109 0.000 0.666 76 V HN 0.697 nan 8.190 nan 0.000 0.456 77 E N 0.102 120.291 120.200 -0.018 0.000 2.216 77 E HA -0.106 4.244 4.350 0.000 0.000 0.192 77 E C 2.142 178.746 176.600 0.007 0.000 0.988 77 E CA 0.779 57.180 56.400 0.002 0.000 0.834 77 E CB 0.030 29.739 29.700 0.016 0.000 0.772 77 E HN 0.632 nan 8.360 nan 0.000 0.479 78 I N 1.638 122.206 120.570 -0.002 0.000 2.233 78 I HA -0.210 3.960 4.170 0.000 0.000 0.243 78 I C 2.651 178.772 176.117 0.007 0.000 1.093 78 I CA 0.816 62.119 61.300 0.004 0.000 1.380 78 I CB -0.427 37.569 38.000 -0.007 0.000 1.067 78 I HN 0.220 nan 8.210 nan 0.000 0.413 79 I N -0.871 119.692 120.570 -0.012 0.000 2.567 79 I HA -0.234 3.936 4.170 0.000 0.000 0.257 79 I C 2.362 178.477 176.117 -0.003 0.000 1.184 79 I CA 1.346 62.640 61.300 -0.010 0.000 1.451 79 I CB -0.305 37.670 38.000 -0.041 0.000 1.089 79 I HN 0.155 nan 8.210 nan 0.000 0.441 80 L N 1.916 123.138 121.223 -0.002 0.000 2.068 80 L HA -0.043 4.297 4.340 0.000 0.000 0.204 80 L C 2.074 178.955 176.870 0.019 0.000 1.076 80 L CA 1.822 56.666 54.840 0.007 0.000 0.753 80 L CB -0.899 41.165 42.059 0.007 0.000 0.910 80 L HN 0.205 nan 8.230 nan 0.000 0.439 81 N N -0.852 117.864 118.700 0.028 0.000 2.289 81 N HA -0.140 4.600 4.740 0.000 0.000 0.184 81 N C 1.773 177.307 175.510 0.040 0.000 1.016 81 N CA 1.144 54.218 53.050 0.041 0.000 0.872 81 N CB -0.250 38.271 38.487 0.056 0.000 0.973 81 N HN 0.303 nan 8.380 nan 0.000 0.433 82 L N 0.624 121.868 121.223 0.036 0.000 2.093 82 L HA -0.122 4.218 4.340 0.000 0.000 0.208 82 L C 1.882 178.755 176.870 0.005 0.000 1.085 82 L CA 1.086 55.945 54.840 0.032 0.000 0.755 82 L CB -0.329 41.752 42.059 0.038 0.000 0.904 82 L HN 0.171 nan 8.230 nan 0.000 0.435 83 K N -0.111 120.291 120.400 0.003 0.000 2.211 83 K HA -0.220 4.100 4.320 0.000 0.000 0.204 83 K C 1.928 178.526 176.600 -0.004 0.000 1.047 83 K CA 1.137 57.419 56.287 -0.008 0.000 0.935 83 K CB -0.045 32.458 32.500 0.005 0.000 0.728 83 K HN 0.131 nan 8.250 nan 0.000 0.452 84 E N 0.962 121.167 120.200 0.009 0.000 2.216 84 E HA -0.041 4.309 4.350 0.000 0.000 0.192 84 E C 0.078 176.682 176.600 0.008 0.000 0.988 84 E CA 0.098 56.507 56.400 0.015 0.000 0.834 84 E CB 0.050 29.767 29.700 0.028 0.000 0.772 84 E HN 0.044 nan 8.360 nan 0.000 0.479 85 L N 0.690 121.912 121.223 -0.002 0.000 2.490 85 L HA 0.125 4.465 4.340 0.000 0.000 0.274 85 L C -0.525 176.321 176.870 -0.041 0.000 1.201 85 L CA 0.209 55.036 54.840 -0.023 0.000 0.869 85 L CB 1.065 43.092 42.059 -0.053 0.000 1.123 85 L HN -0.111 nan 8.230 nan 0.000 0.484 86 V N 7.162 127.050 119.914 -0.044 0.000 2.444 86 V HA 0.688 4.808 4.120 0.000 0.000 0.294 86 V C -0.437 175.603 176.094 -0.091 0.000 1.022 86 V CA -0.062 62.204 62.300 -0.056 0.000 0.850 86 V CB 1.769 33.575 31.823 -0.028 0.000 0.992 86 V HN 0.839 nan 8.190 nan 0.000 0.426 87 V N 4.371 124.198 119.914 -0.144 0.000 3.177 87 V HA 0.816 4.936 4.120 0.000 0.000 0.319 87 V C -0.374 175.534 176.094 -0.310 0.000 1.125 87 V CA -1.031 61.147 62.300 -0.203 0.000 1.029 87 V CB 1.978 33.667 31.823 -0.222 0.000 1.119 87 V HN 1.032 nan 8.190 nan 0.000 0.452 88 R N 1.010 121.302 120.500 -0.347 0.000 2.585 88 R HA 0.417 4.757 4.340 0.000 0.000 0.288 88 R C -2.071 174.088 176.300 -0.235 0.000 1.194 88 R CA -0.368 55.520 56.100 -0.353 0.000 1.006 88 R CB 1.193 31.403 30.300 -0.150 0.000 1.229 88 R HN 0.713 nan 8.270 nan 0.000 0.412 89 F N 2.843 122.793 119.950 0.000 0.000 2.368 89 F HA 0.351 4.878 4.527 0.000 0.000 0.315 89 F C 1.254 177.053 175.800 -0.001 0.000 1.145 89 F CA -1.062 56.936 58.000 -0.003 0.000 1.095 89 F CB 0.443 39.438 39.000 -0.009 0.000 1.286 89 F HN 0.398 nan 8.300 nan 0.000 0.530 90 L N 0.997 122.345 121.223 0.207 0.000 2.731 90 L HA 0.348 4.688 4.340 0.000 0.000 0.240 90 L C -0.845 176.078 176.870 0.088 0.000 1.120 90 L CA 0.285 55.189 54.840 0.108 0.000 0.913 90 L CB -0.813 41.290 42.059 0.074 0.000 1.213 90 L HN 0.825 nan 8.230 nan 0.000 0.515 91 N N -4.364 114.396 118.700 0.101 0.000 2.598 91 N HA 0.386 5.126 4.740 0.000 0.000 0.263 91 N C -2.547 172.990 175.510 0.044 0.000 1.254 91 N CA -1.415 51.670 53.050 0.057 0.000 0.863 91 N CB 0.489 38.995 38.487 0.031 0.000 1.586 91 N HN -0.405 nan 8.380 nan 0.000 0.491 92 P HA -0.248 nan 4.420 nan 0.000 0.219 92 P C 0.752 178.034 177.300 -0.030 0.000 1.153 92 P CA 1.821 64.923 63.100 0.005 0.000 0.865 92 P CB 0.092 31.791 31.700 -0.002 0.000 0.788 93 S N -1.274 114.404 115.700 -0.037 0.000 2.441 93 S HA -0.146 4.324 4.470 0.000 0.000 0.242 93 S C 0.764 175.291 174.600 -0.122 0.000 1.018 93 S CA 0.912 59.074 58.200 -0.063 0.000 0.988 93 S CB -0.833 62.338 63.200 -0.049 0.000 0.778 93 S HN 0.124 nan 8.310 nan 0.000 0.498 94 L N 1.739 122.861 121.223 -0.168 0.000 2.314 94 L HA 0.363 4.703 4.340 0.000 0.000 0.275 94 L C 0.886 177.503 176.870 -0.422 0.000 1.068 94 L CA -0.165 54.439 54.840 -0.393 0.000 0.894 94 L CB 1.066 42.747 42.059 -0.629 0.000 1.275 94 L HN -0.124 nan 8.230 nan 0.000 0.432 95 Q N 0.264 119.887 119.800 -0.295 0.000 2.200 95 Q HA 0.121 4.461 4.340 0.000 0.000 0.197 95 Q C 0.725 176.601 176.000 -0.207 0.000 0.953 95 Q CA 0.779 56.469 55.803 -0.187 0.000 0.851 95 Q CB 0.652 29.320 28.738 -0.116 0.000 0.938 95 Q HN 0.517 nan 8.270 nan 0.000 0.488 96 T N 0.219 114.633 114.554 -0.233 0.000 2.965 96 T HA 0.589 4.939 4.350 0.000 0.000 0.306 96 T C -1.518 173.059 174.700 -0.204 0.000 0.991 96 T CA -0.612 61.391 62.100 -0.162 0.000 1.001 96 T CB 0.577 69.400 68.868 -0.076 0.000 0.984 96 T HN -0.121 nan 8.240 nan 0.000 0.446 97 V N 5.234 125.023 119.914 -0.209 0.000 2.448 97 V HA 0.511 4.631 4.120 0.000 0.000 0.295 97 V C 0.396 176.482 176.094 -0.013 0.000 1.025 97 V CA -0.749 61.462 62.300 -0.148 0.000 0.859 97 V CB 2.009 33.705 31.823 -0.211 0.000 0.988 97 V HN 0.969 nan 8.190 nan 0.000 0.431 98 T N 6.469 121.023 114.554 -0.001 0.000 2.832 98 T HA 0.482 4.832 4.350 0.000 0.000 0.313 98 T C -0.248 174.494 174.700 0.069 0.000 1.035 98 T CA -0.288 61.836 62.100 0.039 0.000 0.950 98 T CB 0.269 69.158 68.868 0.035 0.000 0.984 98 T HN 0.239 nan 8.240 nan 0.000 0.486 99 L N 4.252 125.522 121.223 0.078 0.000 2.367 99 L HA 0.366 4.706 4.340 0.000 0.000 0.275 99 L C 0.119 177.180 176.870 0.318 0.000 1.129 99 L CA 0.167 55.090 54.840 0.138 0.000 0.839 99 L CB 0.266 42.271 42.059 -0.090 0.000 1.133 99 L HN 0.464 nan 8.230 nan 0.000 0.453 100 L N 4.883 126.296 121.223 0.317 0.000 2.334 100 L HA 0.703 5.043 4.340 0.000 0.000 0.275 100 L C -0.482 176.499 176.870 0.185 0.000 1.036 100 L CA -0.618 54.365 54.840 0.239 0.000 0.807 100 L CB 1.634 43.770 42.059 0.128 0.000 1.231 100 L HN 0.472 nan 8.230 nan 0.000 0.438 101 L N 2.786 123.998 121.223 -0.018 0.000 2.513 101 L HA 0.518 4.858 4.340 0.000 0.000 0.261 101 L C -1.368 175.398 176.870 -0.173 0.000 0.945 101 L CA -0.431 54.237 54.840 -0.286 0.000 0.848 101 L CB 2.016 43.520 42.059 -0.925 0.000 1.334 101 L HN 0.631 nan 8.230 nan 0.000 0.407 102 K N 4.317 124.624 120.400 -0.155 0.000 2.695 102 K HA 0.793 5.113 4.320 0.000 0.000 0.255 102 K C -2.041 174.500 176.600 -0.098 0.000 1.016 102 K CA -0.268 55.961 56.287 -0.097 0.000 0.928 102 K CB 1.769 34.242 32.500 -0.046 0.000 1.235 102 K HN 0.689 nan 8.250 nan 0.000 0.467 103 A N 3.890 126.649 122.820 -0.102 0.000 2.435 103 A HA 0.719 5.039 4.320 0.000 0.000 0.304 103 A C -1.250 176.296 177.584 -0.062 0.000 1.064 103 A CA -0.653 51.333 52.037 -0.085 0.000 0.727 103 A CB 1.396 20.330 19.000 -0.109 0.000 1.284 103 A HN 0.772 nan 8.150 nan 0.000 0.415 104 E N 0.006 120.179 120.200 -0.046 0.000 2.445 104 E HA 0.663 5.013 4.350 0.000 0.000 0.273 104 E C 0.099 176.683 176.600 -0.027 0.000 0.961 104 E CA -0.497 55.883 56.400 -0.034 0.000 0.807 104 E CB 1.981 31.666 29.700 -0.025 0.000 1.362 104 E HN 1.856 nan 8.360 nan 0.000 0.453 105 G N 0.960 109.748 108.800 -0.020 0.000 2.888 105 G HA2 -0.189 3.771 3.960 0.000 0.000 0.441 105 G HA3 -0.189 3.771 3.960 0.000 0.000 0.441 105 G C -2.644 172.248 174.900 -0.013 0.000 1.461 105 G CA -1.152 43.939 45.100 -0.014 0.000 0.897 105 G HN 0.349 nan 8.290 nan 0.000 0.547 106 P HA 0.228 nan 4.420 nan 0.000 0.252 106 P C -0.076 177.223 177.300 -0.002 0.000 1.183 106 P CA 1.003 64.102 63.100 -0.002 0.000 0.973 106 P CB 0.227 31.928 31.700 0.002 0.000 0.990 107 K N 2.333 122.730 120.400 -0.005 0.000 2.562 107 K HA 0.229 4.549 4.320 0.000 0.000 0.267 107 K C -1.012 175.582 176.600 -0.010 0.000 0.938 107 K CA -0.593 55.689 56.287 -0.007 0.000 0.840 107 K CB 1.804 34.291 32.500 -0.022 0.000 1.390 107 K HN 0.130 nan 8.250 nan 0.000 0.428 108 E N 2.762 122.966 120.200 0.006 0.000 2.026 108 E HA 0.127 4.477 4.350 0.000 0.000 0.253 108 E C -0.478 176.074 176.600 -0.082 0.000 1.056 108 E CA -0.501 55.900 56.400 0.002 0.000 0.927 108 E CB 1.096 30.883 29.700 0.145 0.000 1.172 108 E HN 0.249 nan 8.360 nan 0.000 0.445 109 V N 3.955 123.785 119.914 -0.140 0.000 2.479 109 V HA -0.126 3.994 4.120 0.000 0.000 0.284 109 V C 0.560 176.552 176.094 -0.170 0.000 0.981 109 V CA 0.845 63.053 62.300 -0.154 0.000 1.139 109 V CB -0.713 31.003 31.823 -0.179 0.000 0.947 109 V HN 0.465 nan 8.190 nan 0.000 0.468 110 K N 3.614 123.967 120.400 -0.079 0.000 2.267 110 K HA 0.707 5.027 4.320 0.000 0.000 0.236 110 K C 1.351 177.996 176.600 0.074 0.000 1.030 110 K CA -0.222 56.061 56.287 -0.006 0.000 0.930 110 K CB 0.876 33.402 32.500 0.044 0.000 1.182 110 K HN 0.458 nan 8.250 nan 0.000 0.474 111 A N 0.987 123.908 122.820 0.169 0.000 2.121 111 A HA -0.136 4.184 4.320 0.000 0.000 0.218 111 A C 1.856 179.648 177.584 0.348 0.000 1.154 111 A CA 1.198 53.448 52.037 0.355 0.000 0.679 111 A CB -0.641 18.488 19.000 0.215 0.000 0.795 111 A HN 0.764 nan 8.150 nan 0.000 0.458 112 R N -0.489 120.116 120.500 0.176 0.000 2.280 112 R HA -0.056 4.284 4.340 0.000 0.000 0.207 112 R C 0.053 176.424 176.300 0.119 0.000 1.043 112 R CA 1.338 57.520 56.100 0.136 0.000 1.006 112 R CB -0.417 29.932 30.300 0.081 0.000 0.885 112 R HN 0.255 nan 8.270 nan 0.000 0.467 113 D N 0.562 121.006 120.400 0.073 0.000 2.363 113 D HA -0.001 4.639 4.640 0.000 0.000 0.220 113 D C -0.230 176.024 176.300 -0.075 0.000 0.994 113 D CA 0.442 54.418 54.000 -0.040 0.000 0.890 113 D CB -0.084 40.631 40.800 -0.143 0.000 0.906 113 D HN 0.125 nan 8.370 nan 0.000 0.530 114 F N 1.319 121.277 119.950 0.013 0.000 2.484 114 F HA 0.081 4.608 4.527 0.000 0.000 0.360 114 F C 0.749 176.563 175.800 0.023 0.000 1.101 114 F CA -1.213 56.799 58.000 0.020 0.000 1.251 114 F CB 0.452 39.468 39.000 0.028 0.000 1.132 114 F HN -0.191 nan 8.300 nan 0.000 0.570 115 L N 3.503 124.840 121.223 0.190 0.000 2.499 115 L HA 0.344 4.684 4.340 0.000 0.000 0.273 115 L C -2.591 174.360 176.870 0.135 0.000 1.195 115 L CA -1.808 53.106 54.840 0.123 0.000 0.882 115 L CB -1.086 41.025 42.059 0.087 0.000 1.133 115 L HN 0.284 nan 8.230 nan 0.000 0.483 116 P HA 0.187 nan 4.420 nan 0.000 0.267 116 P C -0.962 176.382 177.300 0.073 0.000 1.200 116 P CA -0.085 63.065 63.100 0.084 0.000 0.772 116 P CB 0.788 32.527 31.700 0.064 0.000 0.855 117 V N 2.236 122.191 119.914 0.069 0.000 2.447 117 V HA 0.380 4.500 4.120 0.000 0.000 0.292 117 V C 1.131 177.257 176.094 0.052 0.000 1.021 117 V CA -0.284 62.050 62.300 0.056 0.000 0.850 117 V CB 0.687 32.545 31.823 0.059 0.000 1.005 117 V HN 0.759 nan 8.190 nan 0.000 0.426 118 A N 3.846 126.689 122.820 0.038 0.000 2.018 118 A HA -0.292 4.028 4.320 0.000 0.000 0.250 118 A C 1.457 179.067 177.584 0.044 0.000 2.130 118 A CA 2.783 54.840 52.037 0.034 0.000 0.912 118 A CB -0.700 18.312 19.000 0.020 0.000 0.799 118 A HN 0.839 nan 8.150 nan 0.000 0.504 119 D N -0.768 119.658 120.400 0.042 0.000 2.358 119 D HA 0.229 4.869 4.640 0.000 0.000 0.241 119 D C -0.112 176.263 176.300 0.126 0.000 1.094 119 D CA 0.425 54.463 54.000 0.063 0.000 0.907 119 D CB -0.207 40.614 40.800 0.036 0.000 0.893 119 D HN 0.172 nan 8.370 nan 0.000 0.528 120 V N 0.405 120.395 119.914 0.128 0.000 2.735 120 V HA 0.322 4.442 4.120 0.000 0.000 0.310 120 V C -0.034 176.120 176.094 0.100 0.000 1.061 120 V CA -0.940 61.472 62.300 0.186 0.000 0.913 120 V CB 3.093 35.059 31.823 0.237 0.000 1.005 120 V HN -0.074 nan 8.190 nan 0.000 0.428 121 E N 3.080 123.320 120.200 0.067 0.000 2.288 121 E HA 0.646 4.996 4.350 0.000 0.000 0.268 121 E C -1.715 174.883 176.600 -0.004 0.000 0.885 121 E CA -0.799 55.618 56.400 0.029 0.000 0.767 121 E CB 2.348 32.059 29.700 0.020 0.000 1.220 121 E HN 0.652 nan 8.360 nan 0.000 0.427 122 I N 4.766 125.335 120.570 -0.000 0.000 2.382 122 I HA 0.132 4.302 4.170 0.000 0.000 0.285 122 I C 0.951 177.065 176.117 -0.005 0.000 1.007 122 I CA -0.596 60.693 61.300 -0.018 0.000 1.142 122 I CB 1.357 39.352 38.000 -0.008 0.000 1.289 122 I HN 0.590 nan 8.210 nan 0.000 0.453 123 M N 3.317 122.906 119.600 -0.018 0.000 2.562 123 M HA 0.048 4.528 4.480 0.000 0.000 0.257 123 M C 0.727 177.032 176.300 0.008 0.000 1.099 123 M CA 0.847 56.144 55.300 -0.004 0.000 1.099 123 M CB -0.845 31.747 32.600 -0.012 0.000 1.427 123 M HN 0.444 nan 8.290 nan 0.000 0.489 124 N N 0.615 119.319 118.700 0.007 0.000 2.761 124 N HA 0.183 4.923 4.740 0.000 0.000 0.317 124 N C -2.035 173.502 175.510 0.045 0.000 1.546 124 N CA -1.417 51.647 53.050 0.023 0.000 1.015 124 N CB 0.747 39.243 38.487 0.014 0.000 1.343 124 N HN 0.013 nan 8.380 nan 0.000 0.504 125 P HA -0.093 nan 4.420 nan 0.000 0.210 125 P C 0.634 177.980 177.300 0.078 0.000 1.185 125 P CA 1.232 64.373 63.100 0.068 0.000 0.924 125 P CB 0.322 32.055 31.700 0.055 0.000 0.786 126 D N -0.815 119.625 120.400 0.067 0.000 2.392 126 D HA -0.038 4.602 4.640 0.000 0.000 0.228 126 D C 0.776 177.132 176.300 0.094 0.000 1.003 126 D CA 0.198 54.243 54.000 0.074 0.000 0.917 126 D CB -0.536 40.301 40.800 0.061 0.000 0.890 126 D HN 0.097 nan 8.370 nan 0.000 0.532 127 L N 1.561 122.839 121.223 0.091 0.000 2.540 127 L HA -0.032 4.308 4.340 0.000 0.000 0.276 127 L C 0.025 176.973 176.870 0.131 0.000 1.212 127 L CA 0.135 55.038 54.840 0.105 0.000 0.893 127 L CB 0.287 42.398 42.059 0.086 0.000 1.138 127 L HN -0.078 nan 8.230 nan 0.000 0.491 128 H N 4.878 123.974 119.070 0.044 0.000 2.646 128 H HA 0.300 4.856 4.556 0.000 0.000 0.325 128 H C 0.558 175.913 175.328 0.046 0.000 1.075 128 H CA 0.007 56.078 56.048 0.039 0.000 1.421 128 H CB 0.779 30.556 29.762 0.026 0.000 1.461 128 H HN 0.609 nan 8.280 nan 0.000 0.525 129 I N 2.444 122.843 120.570 -0.286 0.000 4.124 129 I HA 0.400 4.571 4.170 0.000 0.000 0.311 129 I C 0.517 176.523 176.117 -0.185 0.000 1.259 129 I CA 0.649 61.869 61.300 -0.133 0.000 1.315 129 I CB -0.573 37.392 38.000 -0.057 0.000 1.223 129 I HN 0.588 nan 8.210 nan 0.000 0.441 130 A N 0.867 123.444 122.820 -0.405 0.000 2.549 130 A HA 0.575 4.895 4.320 0.000 0.000 0.291 130 A C -0.702 176.764 177.584 -0.197 0.000 1.034 130 A CA -0.218 51.696 52.037 -0.205 0.000 0.655 130 A CB 0.546 19.482 19.000 -0.107 0.000 1.299 130 A HN 0.103 nan 8.150 nan 0.000 0.427 131 T N 0.140 114.698 114.554 0.007 0.000 2.912 131 T HA 0.609 4.959 4.350 0.000 0.000 0.326 131 T C -0.669 174.041 174.700 0.017 0.000 1.080 131 T CA -0.394 61.741 62.100 0.059 0.000 1.000 131 T CB -0.029 68.924 68.868 0.142 0.000 1.008 131 T HN 0.506 nan 8.240 nan 0.000 0.473 132 L N 2.568 123.786 121.223 -0.008 0.000 2.350 132 L HA 0.687 5.027 4.340 0.000 0.000 0.275 132 L C 0.706 177.575 176.870 -0.003 0.000 1.099 132 L CA -0.114 54.718 54.840 -0.013 0.000 0.808 132 L CB 1.057 43.098 42.059 -0.030 0.000 1.149 132 L HN 0.692 nan 8.230 nan 0.000 0.442 133 E N 0.482 120.680 120.200 -0.003 0.000 2.754 133 E HA 0.360 4.710 4.350 0.000 0.000 0.224 133 E C -0.742 175.856 176.600 -0.004 0.000 0.851 133 E CA -0.580 55.820 56.400 -0.000 0.000 1.047 133 E CB 0.645 30.346 29.700 0.002 0.000 1.584 133 E HN 0.388 nan 8.360 nan 0.000 0.429 134 E N -0.030 120.169 120.200 -0.003 0.000 2.360 134 E HA 0.276 4.626 4.350 0.000 0.000 0.269 134 E C 0.126 176.723 176.600 -0.006 0.000 1.022 134 E CA 0.771 57.169 56.400 -0.004 0.000 0.887 134 E CB 0.687 30.386 29.700 -0.002 0.000 0.990 134 E HN 0.769 nan 8.360 nan 0.000 0.426 135 G N 2.720 111.516 108.800 -0.007 0.000 2.249 135 G HA2 -0.246 3.714 3.960 0.000 0.000 0.273 135 G HA3 -0.246 3.714 3.960 0.000 0.000 0.273 135 G C 0.549 175.443 174.900 -0.011 0.000 1.036 135 G CA 0.206 45.301 45.100 -0.008 0.000 0.824 135 G HN 0.662 nan 8.290 nan 0.000 0.504 136 G N -0.324 108.467 108.800 -0.014 0.000 2.404 136 G HA2 0.550 4.510 3.960 0.000 0.000 0.316 136 G HA3 0.550 4.510 3.960 0.000 0.000 0.316 136 G C 0.109 174.994 174.900 -0.025 0.000 1.074 136 G CA -0.502 44.587 45.100 -0.019 0.000 0.989 136 G HN 0.506 nan 8.290 nan 0.000 0.430 137 R N 2.766 123.251 120.500 -0.025 0.000 2.297 137 R HA 0.554 4.894 4.340 0.000 0.000 0.308 137 R C -1.034 175.242 176.300 -0.039 0.000 1.029 137 R CA -0.605 55.478 56.100 -0.029 0.000 0.929 137 R CB 0.851 31.138 30.300 -0.022 0.000 1.046 137 R HN 0.454 nan 8.270 nan 0.000 0.461 138 L N 4.683 125.877 121.223 -0.048 0.000 2.563 138 L HA 0.353 4.693 4.340 0.000 0.000 0.259 138 L C -1.805 175.027 176.870 -0.065 0.000 1.034 138 L CA -0.506 54.297 54.840 -0.062 0.000 0.899 138 L CB 1.248 43.262 42.059 -0.075 0.000 1.159 138 L HN 0.585 nan 8.230 nan 0.000 0.456 139 N N 5.721 124.392 118.700 -0.049 0.000 2.443 139 N HA 0.748 5.488 4.740 0.000 0.000 0.269 139 N C -0.944 174.562 175.510 -0.007 0.000 0.985 139 N CA -0.410 52.625 53.050 -0.024 0.000 0.921 139 N CB 1.103 39.593 38.487 0.004 0.000 1.195 139 N HN 0.614 nan 8.380 nan 0.000 0.492 140 M N 0.463 120.070 119.600 0.011 0.000 2.618 140 M HA 0.614 5.094 4.480 0.000 0.000 0.281 140 M C -1.611 174.776 176.300 0.145 0.000 1.267 140 M CA -0.848 54.493 55.300 0.069 0.000 0.845 140 M CB 2.565 35.182 32.600 0.029 0.000 1.732 140 M HN 0.304 nan 8.290 nan 0.000 0.461 141 E N 1.177 121.505 120.200 0.213 0.000 2.244 141 E HA 0.574 4.924 4.350 0.000 0.000 0.260 141 E C -1.099 175.624 176.600 0.206 0.000 0.884 141 E CA -1.158 55.371 56.400 0.214 0.000 0.777 141 E CB 2.173 31.984 29.700 0.184 0.000 1.197 141 E HN 0.658 nan 8.360 nan 0.000 0.416 142 V N 0.759 120.800 119.914 0.213 0.000 2.357 142 V HA 0.522 4.642 4.120 0.000 0.000 0.284 142 V C 0.207 176.357 176.094 0.092 0.000 1.018 142 V CA -0.978 61.413 62.300 0.150 0.000 0.841 142 V CB 1.172 33.091 31.823 0.160 0.000 0.991 142 V HN 0.707 nan 8.190 nan 0.000 0.437 143 R N 3.046 123.593 120.500 0.080 0.000 2.738 143 R HA 0.701 5.041 4.340 0.000 0.000 0.268 143 R C -1.042 175.298 176.300 0.067 0.000 1.062 143 R CA -0.142 55.996 56.100 0.063 0.000 1.158 143 R CB 1.352 31.685 30.300 0.055 0.000 1.046 143 R HN 0.742 nan 8.270 nan 0.000 0.493 144 V N 2.546 122.519 119.914 0.098 0.000 2.777 144 V HA 0.280 4.400 4.120 0.000 0.000 0.306 144 V C -1.262 174.995 176.094 0.271 0.000 1.112 144 V CA -0.783 61.629 62.300 0.186 0.000 0.917 144 V CB 2.231 34.198 31.823 0.239 0.000 1.018 144 V HN 0.853 nan 8.190 nan 0.000 0.426 145 D N 1.557 122.164 120.400 0.344 0.000 2.531 145 D HA 0.662 5.303 4.640 0.000 0.000 0.244 145 D C -0.575 175.918 176.300 0.322 0.000 1.090 145 D CA -0.804 53.376 54.000 0.299 0.000 0.989 145 D CB 1.758 42.653 40.800 0.158 0.000 1.433 145 D HN 0.640 nan 8.370 nan 0.000 0.492 146 R N 0.143 120.694 120.500 0.085 0.000 2.265 146 R HA 0.807 5.147 4.340 0.000 0.000 0.328 146 R C -0.115 175.800 176.300 -0.642 0.000 0.969 146 R CA -0.829 55.203 56.100 -0.113 0.000 0.832 146 R CB 1.386 31.756 30.300 0.117 0.000 1.139 146 R HN 0.392 nan 8.270 nan 0.000 0.457 147 G N 1.291 109.270 108.800 -1.370 0.000 3.058 147 G HA2 0.611 4.571 3.960 0.000 0.000 0.282 147 G HA3 0.611 4.571 3.960 0.000 0.000 0.282 147 G C -1.127 173.380 174.900 -0.654 0.000 1.248 147 G CA -0.438 43.761 45.100 -1.501 0.000 0.822 147 G HN 0.572 nan 8.290 nan 0.000 0.579 148 V N -2.733 117.055 119.914 -0.209 0.000 2.808 148 V HA 0.891 5.011 4.120 0.000 0.000 0.308 148 V C 0.677 176.945 176.094 0.290 0.000 1.099 148 V CA 0.255 62.624 62.300 0.114 0.000 0.920 148 V CB 0.704 32.555 31.823 0.048 0.000 1.014 148 V HN 2.657 nan 8.190 nan 0.000 0.425 149 G N 2.548 111.521 108.800 0.289 0.000 2.598 149 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 149 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 149 G C -1.019 174.067 174.900 0.310 0.000 1.302 149 G CA 0.518 45.776 45.100 0.263 0.000 0.903 149 G HN 2.079 nan 8.290 nan 0.000 0.575 150 Y N -0.098 120.268 120.300 0.110 0.000 2.341 150 Y HA 0.598 5.148 4.550 0.000 0.000 0.337 150 Y C 0.079 176.027 175.900 0.081 0.000 1.014 150 Y CA -0.720 57.409 58.100 0.048 0.000 1.111 150 Y CB 1.907 40.382 38.460 0.025 0.000 1.194 150 Y HN 0.634 nan 8.280 nan 0.000 0.462 151 V N 8.498 128.134 119.914 -0.462 0.000 2.380 151 V HA 0.342 4.462 4.120 0.000 0.000 0.286 151 V C -2.463 173.375 176.094 -0.427 0.000 1.015 151 V CA -2.162 59.992 62.300 -0.244 0.000 0.834 151 V CB 1.226 33.084 31.823 0.057 0.000 1.009 151 V HN 0.723 nan 8.190 nan 0.000 0.428 152 P HA 0.074 nan 4.420 nan 0.000 0.265 152 P C 0.917 178.031 177.300 -0.310 0.000 1.193 152 P CA 0.245 63.168 63.100 -0.296 0.000 0.765 152 P CB 0.946 32.596 31.700 -0.083 0.000 0.823 153 A N 4.097 126.734 122.820 -0.305 0.000 2.084 153 A HA -0.225 4.095 4.320 0.000 0.000 0.221 153 A C 1.783 179.047 177.584 -0.533 0.000 1.161 153 A CA 1.507 53.229 52.037 -0.525 0.000 0.653 153 A CB -0.746 18.134 19.000 -0.200 0.000 0.802 153 A HN 0.523 nan 8.150 nan 0.000 0.457 154 E N 0.229 120.257 120.200 -0.287 0.000 2.152 154 E HA -0.121 4.229 4.350 0.000 0.000 0.192 154 E C 1.823 178.316 176.600 -0.178 0.000 0.983 154 E CA 0.938 57.232 56.400 -0.176 0.000 0.818 154 E CB -0.241 29.412 29.700 -0.079 0.000 0.758 154 E HN 0.669 nan 8.360 nan 0.000 0.467 155 K N 0.554 120.840 120.400 -0.191 0.000 2.001 155 K HA -0.128 4.192 4.320 0.000 0.000 0.208 155 K C 2.284 178.851 176.600 -0.055 0.000 1.048 155 K CA 1.547 57.783 56.287 -0.084 0.000 0.932 155 K CB -0.315 32.178 32.500 -0.012 0.000 0.715 155 K HN 0.392 nan 8.250 nan 0.000 0.437 156 H N -0.695 118.368 119.070 -0.012 0.000 2.306 156 H HA 0.081 4.637 4.556 0.000 0.000 0.307 156 H C 0.997 176.327 175.328 0.004 0.000 1.061 156 H CA 0.978 57.029 56.048 0.005 0.000 1.359 156 H CB -0.604 29.170 29.762 0.019 0.000 1.407 156 H HN 0.286 nan 8.280 nan 0.000 0.517 157 G N 3.430 112.121 108.800 -0.182 0.000 2.392 157 G HA2 -0.212 3.748 3.960 0.000 0.000 0.290 157 G HA3 -0.212 3.748 3.960 0.000 0.000 0.290 157 G C -0.138 174.815 174.900 0.087 0.000 1.032 157 G CA 0.215 45.287 45.100 -0.046 0.000 1.269 157 G HN 0.321 nan 8.290 nan 0.000 0.511 158 I N 0.509 121.194 120.570 0.191 0.000 2.836 158 I HA 0.205 4.375 4.170 0.000 0.000 0.285 158 I C 1.162 177.323 176.117 0.075 0.000 1.174 158 I CA 0.325 61.709 61.300 0.139 0.000 1.405 158 I CB 0.821 38.910 38.000 0.149 0.000 1.385 158 I HN 0.615 nan 8.210 nan 0.000 0.594 159 K N 2.677 123.107 120.400 0.049 0.000 2.842 159 K HA 0.434 4.754 4.320 0.000 0.000 0.176 159 K C -0.740 175.865 176.600 0.007 0.000 1.080 159 K CA -0.517 55.786 56.287 0.027 0.000 0.954 159 K CB 0.668 33.179 32.500 0.018 0.000 1.203 159 K HN 0.301 nan 8.250 nan 0.000 0.611 160 D N 1.579 121.982 120.400 0.005 0.000 2.121 160 D HA 0.007 4.647 4.640 0.000 0.000 0.209 160 D C 0.034 176.288 176.300 -0.078 0.000 0.981 160 D CA 0.957 54.939 54.000 -0.030 0.000 0.875 160 D CB 0.316 41.100 40.800 -0.025 0.000 1.016 160 D HN 0.276 nan 8.370 nan 0.000 0.452 161 R N 0.807 121.241 120.500 -0.109 0.000 2.514 161 R HA 0.381 4.721 4.340 0.000 0.000 0.301 161 R C 1.274 177.555 176.300 -0.031 0.000 0.962 161 R CA -0.300 55.687 56.100 -0.190 0.000 0.882 161 R CB 1.943 31.864 30.300 -0.631 0.000 1.143 161 R HN 0.178 nan 8.270 nan 0.000 0.452 162 I N -0.395 120.167 120.570 -0.012 0.000 2.300 162 I HA -0.338 3.832 4.170 0.000 0.000 0.252 162 I C 0.734 176.904 176.117 0.089 0.000 1.119 162 I CA 1.753 63.073 61.300 0.034 0.000 1.384 162 I CB -0.321 37.694 38.000 0.026 0.000 1.062 162 I HN 0.573 nan 8.210 nan 0.000 0.426 163 N N 1.444 120.262 118.700 0.197 0.000 2.412 163 N HA 0.257 4.997 4.740 0.000 0.000 0.184 163 N C 0.932 176.592 175.510 0.251 0.000 1.101 163 N CA 0.167 53.360 53.050 0.238 0.000 0.881 163 N CB 0.175 38.871 38.487 0.349 0.000 0.969 163 N HN 0.459 nan 8.380 nan 0.000 0.459 164 A N 1.348 124.377 122.820 0.347 0.000 2.409 164 A HA 0.378 4.698 4.320 0.000 0.000 0.246 164 A C 0.043 177.695 177.584 0.113 0.000 1.099 164 A CA 0.141 52.350 52.037 0.286 0.000 0.789 164 A CB -0.033 19.106 19.000 0.232 0.000 1.053 164 A HN 0.269 nan 8.150 nan 0.000 0.503 165 I N -2.760 117.857 120.570 0.077 0.000 2.619 165 I HA 0.628 4.798 4.170 0.000 0.000 0.292 165 I C -3.021 173.115 176.117 0.031 0.000 1.100 165 I CA -2.658 58.656 61.300 0.022 0.000 1.043 165 I CB 2.012 39.996 38.000 -0.025 0.000 1.239 165 I HN 0.195 nan 8.210 nan 0.000 0.420 166 P HA 0.450 nan 4.420 nan 0.000 0.284 166 P C -0.907 176.409 177.300 0.026 0.000 1.253 166 P CA -0.409 62.720 63.100 0.049 0.000 0.800 166 P CB 1.338 33.027 31.700 -0.019 0.000 0.961 167 V N 2.143 122.113 119.914 0.094 0.000 2.815 167 V HA 0.289 4.409 4.120 0.000 0.000 0.314 167 V C 0.072 176.200 176.094 0.057 0.000 1.064 167 V CA -0.849 61.473 62.300 0.037 0.000 0.952 167 V CB 1.655 33.485 31.823 0.013 0.000 1.020 167 V HN 0.452 nan 8.190 nan 0.000 0.439 168 D N 2.593 122.977 120.400 -0.026 0.000 2.458 168 D HA 0.316 4.956 4.640 0.000 0.000 0.243 168 D C 0.214 176.380 176.300 -0.222 0.000 1.146 168 D CA 0.306 54.227 54.000 -0.132 0.000 0.877 168 D CB 1.485 42.243 40.800 -0.070 0.000 1.176 168 D HN 0.773 nan 8.370 nan 0.000 0.461 169 A N 2.118 124.699 122.820 -0.399 0.000 2.309 169 A HA 0.394 4.714 4.320 0.000 0.000 0.290 169 A C 0.264 177.445 177.584 -0.671 0.000 1.206 169 A CA -0.742 50.880 52.037 -0.693 0.000 0.850 169 A CB 0.367 18.814 19.000 -0.923 0.000 1.118 169 A HN 0.406 nan 8.150 nan 0.000 0.523 170 V N 0.944 120.538 119.914 -0.534 0.000 2.220 170 V HA 0.491 4.611 4.120 0.000 0.000 0.265 170 V C 0.077 176.046 176.094 -0.208 0.000 1.078 170 V CA -0.351 61.834 62.300 -0.192 0.000 0.872 170 V CB -1.103 30.712 31.823 -0.013 0.000 1.121 170 V HN 0.669 nan 8.190 nan 0.000 0.460 171 F N 1.683 121.669 119.950 0.061 0.000 2.092 171 F HA 0.206 4.733 4.527 0.000 0.000 0.286 171 F C 2.067 177.893 175.800 0.043 0.000 1.116 171 F CA 1.165 59.185 58.000 0.033 0.000 1.185 171 F CB -0.754 38.262 39.000 0.026 0.000 1.034 171 F HN 0.508 nan 8.300 nan 0.000 0.479 172 S N 3.077 118.945 115.700 0.280 0.000 3.897 172 S HA -0.101 4.369 4.470 0.000 0.000 0.466 172 S C -1.713 172.970 174.600 0.138 0.000 1.095 172 S CA -0.802 57.505 58.200 0.179 0.000 1.179 172 S CB 0.015 63.311 63.200 0.159 0.000 0.777 172 S HN -0.068 nan 8.310 nan 0.000 0.521 173 P HA 0.006 nan 4.420 nan 0.000 0.225 173 P C -0.124 177.245 177.300 0.117 0.000 1.148 173 P CA 0.323 63.482 63.100 0.100 0.000 0.779 173 P CB 0.048 31.796 31.700 0.080 0.000 0.780 174 V N 1.181 121.171 119.914 0.128 0.000 2.555 174 V HA 0.097 4.217 4.120 0.000 0.000 0.286 174 V C 1.750 177.932 176.094 0.148 0.000 1.044 174 V CA 0.048 62.443 62.300 0.157 0.000 1.026 174 V CB 1.176 33.091 31.823 0.154 0.000 0.981 174 V HN 0.020 nan 8.190 nan 0.000 0.480 175 R N 3.205 123.817 120.500 0.187 0.000 2.112 175 R HA 0.179 4.519 4.340 0.000 0.000 0.216 175 R C 0.546 176.878 176.300 0.053 0.000 1.080 175 R CA 0.581 56.751 56.100 0.117 0.000 0.996 175 R CB 0.207 30.593 30.300 0.143 0.000 0.902 175 R HN 0.881 nan 8.270 nan 0.000 0.449 176 R N -1.412 119.172 120.500 0.140 0.000 2.725 176 R HA 0.342 4.682 4.340 0.000 0.000 0.254 176 R C -1.495 174.964 176.300 0.264 0.000 1.076 176 R CA -0.596 55.537 56.100 0.054 0.000 0.940 176 R CB 0.946 31.094 30.300 -0.253 0.000 1.260 176 R HN -0.221 nan 8.270 nan 0.000 0.466 177 V N 0.966 121.005 119.914 0.209 0.000 2.732 177 V HA 0.957 5.077 4.120 0.000 0.000 0.310 177 V C -0.251 176.006 176.094 0.271 0.000 1.053 177 V CA -0.316 62.167 62.300 0.305 0.000 0.957 177 V CB 1.646 33.622 31.823 0.254 0.000 1.018 177 V HN 1.013 nan 8.190 nan 0.000 0.452 178 A N 4.008 127.045 122.820 0.361 0.000 2.480 178 A HA 0.812 5.132 4.320 0.000 0.000 0.289 178 A C -1.187 176.575 177.584 0.298 0.000 1.044 178 A CA -0.464 51.718 52.037 0.242 0.000 0.761 178 A CB 1.076 20.251 19.000 0.291 0.000 1.289 178 A HN 1.157 nan 8.150 nan 0.000 0.401 179 F N 0.159 120.199 119.950 0.151 0.000 2.540 179 F HA 0.828 5.355 4.527 0.000 0.000 0.317 179 F C -0.392 175.471 175.800 0.106 0.000 1.104 179 F CA -0.727 57.353 58.000 0.134 0.000 0.913 179 F CB 1.555 40.619 39.000 0.107 0.000 1.170 179 F HN 0.516 nan 8.300 nan 0.000 0.450 180 Q N 2.187 122.142 119.800 0.258 0.000 2.345 180 Q HA 0.712 5.052 4.340 0.000 0.000 0.268 180 Q C -1.364 174.770 176.000 0.224 0.000 1.054 180 Q CA -1.390 54.509 55.803 0.161 0.000 0.835 180 Q CB 3.312 32.114 28.738 0.108 0.000 1.339 180 Q HN 0.684 nan 8.270 nan 0.000 0.447 181 V N 2.092 122.114 119.914 0.181 0.000 2.266 181 V HA 0.140 4.260 4.120 0.000 0.000 0.266 181 V C -0.430 175.729 176.094 0.108 0.000 1.036 181 V CA -0.652 61.745 62.300 0.162 0.000 0.828 181 V CB 0.412 32.342 31.823 0.179 0.000 1.081 181 V HN 0.719 nan 8.190 nan 0.000 0.449 182 E N 1.482 121.739 120.200 0.094 0.000 2.249 182 E HA 0.399 4.749 4.350 0.000 0.000 0.280 182 E C -0.958 175.680 176.600 0.064 0.000 1.016 182 E CA -0.885 55.557 56.400 0.070 0.000 0.830 182 E CB 1.415 31.153 29.700 0.063 0.000 1.081 182 E HN 0.406 nan 8.360 nan 0.000 0.395 183 D N 1.777 122.209 120.400 0.054 0.000 2.419 183 D HA 0.040 4.680 4.640 0.000 0.000 0.236 183 D C -0.359 175.967 176.300 0.043 0.000 1.165 183 D CA 0.753 54.782 54.000 0.048 0.000 0.882 183 D CB 1.367 42.191 40.800 0.040 0.000 1.201 183 D HN 0.449 nan 8.370 nan 0.000 0.443 184 T N 0.699 115.277 114.554 0.040 0.000 2.952 184 T HA 0.321 4.671 4.350 0.000 0.000 0.305 184 T C -0.904 173.813 174.700 0.028 0.000 1.064 184 T CA -0.846 61.274 62.100 0.034 0.000 1.008 184 T CB 1.302 70.193 68.868 0.038 0.000 1.078 184 T HN 0.340 nan 8.240 nan 0.000 0.459 185 R N 4.599 125.113 120.500 0.023 0.000 2.346 185 R HA 0.634 4.974 4.340 0.000 0.000 0.311 185 R C -1.280 175.029 176.300 0.015 0.000 0.983 185 R CA -0.687 55.424 56.100 0.018 0.000 0.880 185 R CB 0.770 31.080 30.300 0.016 0.000 1.100 185 R HN 0.618 nan 8.270 nan 0.000 0.453 186 L N 6.409 127.640 121.223 0.013 0.000 2.401 186 L HA 0.313 4.653 4.340 0.000 0.000 0.263 186 L C 0.646 177.520 176.870 0.007 0.000 1.004 186 L CA 0.215 55.061 54.840 0.009 0.000 0.881 186 L CB 1.226 43.289 42.059 0.007 0.000 1.219 186 L HN 1.103 nan 8.230 nan 0.000 0.441 187 G N 3.110 111.914 108.800 0.006 0.000 2.646 187 G HA2 -0.464 3.496 3.960 0.000 0.000 0.324 187 G HA3 -0.464 3.496 3.960 0.000 0.000 0.324 187 G C 0.707 175.611 174.900 0.006 0.000 1.195 187 G CA 0.942 46.045 45.100 0.005 0.000 0.976 187 G HN 0.755 nan 8.290 nan 0.000 0.546 188 Q N 0.910 120.713 119.800 0.005 0.000 2.020 188 Q HA 0.002 4.342 4.340 0.000 0.000 0.198 188 Q C 1.628 177.633 176.000 0.008 0.000 0.974 188 Q CA 1.461 57.268 55.803 0.006 0.000 0.829 188 Q CB -0.181 28.559 28.738 0.005 0.000 0.894 188 Q HN 0.827 nan 8.270 nan 0.000 0.433 189 R N 1.846 122.352 120.500 0.009 0.000 2.349 189 R HA 0.184 4.524 4.340 0.000 0.000 0.299 189 R C 0.290 176.599 176.300 0.015 0.000 1.027 189 R CA 0.526 56.633 56.100 0.012 0.000 0.958 189 R CB 1.192 31.500 30.300 0.013 0.000 1.047 189 R HN 0.257 nan 8.270 nan 0.000 0.468 190 T N -2.298 112.267 114.554 0.017 0.000 3.033 190 T HA -0.073 4.277 4.350 0.000 0.000 0.248 190 T C 0.514 175.229 174.700 0.026 0.000 1.040 190 T CA 0.187 62.299 62.100 0.020 0.000 1.133 190 T CB -0.214 68.665 68.868 0.019 0.000 0.895 190 T HN 0.720 nan 8.240 nan 0.000 0.465 191 D N 2.783 123.199 120.400 0.028 0.000 2.422 191 D HA 0.108 4.748 4.640 0.000 0.000 0.263 191 D C -0.388 175.937 176.300 0.042 0.000 1.334 191 D CA 0.152 54.174 54.000 0.036 0.000 1.105 191 D CB -0.131 40.690 40.800 0.036 0.000 1.107 191 D HN 0.429 nan 8.370 nan 0.000 0.522 192 L N 1.799 123.048 121.223 0.045 0.000 2.482 192 L HA 0.192 4.532 4.340 0.000 0.000 0.269 192 L C -0.544 176.362 176.870 0.060 0.000 0.967 192 L CA -1.044 53.825 54.840 0.048 0.000 0.851 192 L CB 1.976 44.055 42.059 0.034 0.000 1.242 192 L HN 0.013 nan 8.230 nan 0.000 0.404 193 D N 2.987 123.435 120.400 0.079 0.000 2.425 193 D HA 0.097 4.737 4.640 0.000 0.000 0.247 193 D C 0.050 176.399 176.300 0.082 0.000 1.147 193 D CA 0.582 54.637 54.000 0.092 0.000 0.879 193 D CB 0.987 41.863 40.800 0.126 0.000 1.179 193 D HN 0.227 nan 8.370 nan 0.000 0.456 194 K N 3.744 124.195 120.400 0.086 0.000 2.540 194 K HA 0.228 4.548 4.320 0.000 0.000 0.218 194 K C -1.003 175.662 176.600 0.109 0.000 1.017 194 K CA -0.810 55.529 56.287 0.086 0.000 1.029 194 K CB 0.362 32.906 32.500 0.074 0.000 1.348 194 K HN 0.290 nan 8.250 nan 0.000 0.508 195 L N 2.796 124.088 121.223 0.114 0.000 2.456 195 L HA 0.295 4.635 4.340 0.000 0.000 0.272 195 L C -0.499 176.469 176.870 0.163 0.000 1.189 195 L CA 1.196 56.120 54.840 0.140 0.000 0.846 195 L CB 1.366 43.482 42.059 0.096 0.000 1.111 195 L HN 0.573 nan 8.230 nan 0.000 0.475 196 T N 6.277 120.955 114.554 0.207 0.000 3.566 196 T HA 0.313 4.663 4.350 0.000 0.000 0.330 196 T C -1.320 173.547 174.700 0.278 0.000 0.877 196 T CA -0.530 61.704 62.100 0.223 0.000 1.030 196 T CB -0.127 68.841 68.868 0.166 0.000 1.033 196 T HN 0.743 nan 8.240 nan 0.000 0.463 197 L N 5.059 126.479 121.223 0.329 0.000 2.309 197 L HA 0.757 5.097 4.340 0.000 0.000 0.282 197 L C -0.224 176.891 176.870 0.409 0.000 1.036 197 L CA -0.875 54.192 54.840 0.379 0.000 0.806 197 L CB 0.930 43.192 42.059 0.338 0.000 1.220 197 L HN 0.604 nan 8.230 nan 0.000 0.429 198 R N 6.164 126.903 120.500 0.400 0.000 2.295 198 R HA 0.554 4.894 4.340 0.000 0.000 0.324 198 R C -1.121 175.454 176.300 0.458 0.000 0.968 198 R CA -0.544 55.779 56.100 0.370 0.000 0.837 198 R CB 1.512 32.084 30.300 0.452 0.000 1.133 198 R HN 0.574 nan 8.270 nan 0.000 0.450 199 I N 2.259 123.044 120.570 0.358 0.000 2.441 199 I HA 0.369 4.539 4.170 0.000 0.000 0.295 199 I C -0.254 176.041 176.117 0.296 0.000 0.994 199 I CA -0.644 60.906 61.300 0.416 0.000 1.144 199 I CB 1.725 39.960 38.000 0.392 0.000 1.314 199 I HN 0.373 nan 8.210 nan 0.000 0.445 200 W N 4.265 125.711 121.300 0.243 0.000 2.573 200 W HA 0.512 5.172 4.660 0.000 0.000 0.326 200 W C -0.643 175.958 176.519 0.137 0.000 1.049 200 W CA -0.405 57.048 57.345 0.180 0.000 1.220 200 W CB 2.459 31.974 29.460 0.091 0.000 1.373 200 W HN 0.325 nan 8.180 nan 0.000 0.507 201 T N 1.382 116.115 114.554 0.298 0.000 2.933 201 T HA 0.000 4.350 4.350 0.000 0.000 0.305 201 T C 0.892 175.687 174.700 0.158 0.000 1.092 201 T CA -0.587 61.634 62.100 0.202 0.000 1.008 201 T CB 1.892 70.853 68.868 0.155 0.000 1.102 201 T HN 0.489 nan 8.240 nan 0.000 0.469 202 D N 1.030 121.505 120.400 0.124 0.000 2.265 202 D HA -0.038 4.602 4.640 0.000 0.000 0.208 202 D C 1.468 177.809 176.300 0.069 0.000 0.977 202 D CA 1.624 55.678 54.000 0.090 0.000 0.871 202 D CB -0.044 40.795 40.800 0.066 0.000 0.925 202 D HN 0.973 nan 8.370 nan 0.000 0.485 203 G N -0.130 108.711 108.800 0.067 0.000 2.481 203 G HA2 -0.327 3.633 3.960 0.000 0.000 0.200 203 G HA3 -0.327 3.633 3.960 0.000 0.000 0.200 203 G C 1.085 176.004 174.900 0.032 0.000 1.012 203 G CA 0.810 45.939 45.100 0.047 0.000 0.676 203 G HN 0.466 nan 8.290 nan 0.000 0.488 204 S N 0.149 115.862 115.700 0.022 0.000 2.389 204 S HA -0.032 4.438 4.470 0.000 0.000 0.229 204 S C 1.714 176.322 174.600 0.014 0.000 1.048 204 S CA 3.526 61.727 58.200 0.002 0.000 1.117 204 S CB -0.701 62.494 63.200 -0.007 0.000 1.020 204 S HN 1.960 nan 8.310 nan 0.000 0.430 205 V N -1.955 117.979 119.914 0.033 0.000 3.345 205 V HA 0.787 4.907 4.120 0.000 0.000 0.308 205 V C 0.203 176.332 176.094 0.058 0.000 1.168 205 V CA -0.322 62.003 62.300 0.042 0.000 1.024 205 V CB 1.126 32.978 31.823 0.048 0.000 1.211 205 V HN 0.332 nan 8.190 nan 0.000 0.461 206 T N -0.127 114.467 114.554 0.067 0.000 2.930 206 T HA 0.586 4.936 4.350 0.000 0.000 0.290 206 T C -2.126 172.649 174.700 0.125 0.000 1.052 206 T CA -1.483 60.666 62.100 0.083 0.000 1.017 206 T CB 1.771 70.679 68.868 0.066 0.000 1.137 206 T HN 0.683 nan 8.240 nan 0.000 0.511 207 P HA -0.126 nan 4.420 nan 0.000 0.213 207 P C 1.798 179.294 177.300 0.325 0.000 1.176 207 P CA 0.636 63.912 63.100 0.293 0.000 0.919 207 P CB 0.011 31.918 31.700 0.345 0.000 0.791 208 L N -0.041 121.448 121.223 0.444 0.000 2.010 208 L HA -0.264 4.076 4.340 0.000 0.000 0.219 208 L C 2.224 179.172 176.870 0.130 0.000 1.077 208 L CA 2.358 57.409 54.840 0.351 0.000 0.773 208 L CB -1.472 40.747 42.059 0.266 0.000 0.892 208 L HN -0.020 nan 8.230 nan 0.000 0.436 209 E N -0.242 120.021 120.200 0.106 0.000 2.021 209 E HA -0.217 4.133 4.350 0.000 0.000 0.200 209 E C 2.134 178.755 176.600 0.035 0.000 1.015 209 E CA 2.019 58.455 56.400 0.061 0.000 0.824 209 E CB -0.436 29.298 29.700 0.056 0.000 0.762 209 E HN 0.529 nan 8.360 nan 0.000 0.454 210 A N 0.487 123.334 122.820 0.045 0.000 1.884 210 A HA -0.251 4.069 4.320 0.000 0.000 0.219 210 A C 2.264 179.834 177.584 -0.023 0.000 1.197 210 A CA 2.056 54.111 52.037 0.030 0.000 0.637 210 A CB -1.133 17.906 19.000 0.064 0.000 0.827 210 A HN 0.387 nan 8.150 nan 0.000 0.450 211 L N 0.714 121.879 121.223 -0.097 0.000 1.989 211 L HA -0.236 4.104 4.340 0.000 0.000 0.211 211 L C 1.957 178.751 176.870 -0.128 0.000 1.071 211 L CA 2.597 57.314 54.840 -0.205 0.000 0.749 211 L CB -1.199 40.553 42.059 -0.511 0.000 0.890 211 L HN 0.575 nan 8.230 nan 0.000 0.431 212 N N -1.249 117.408 118.700 -0.073 0.000 2.036 212 N HA -0.263 4.477 4.740 0.000 0.000 0.195 212 N C 1.737 177.229 175.510 -0.031 0.000 1.037 212 N CA 1.611 54.638 53.050 -0.037 0.000 0.855 212 N CB -0.252 38.238 38.487 0.005 0.000 1.033 212 N HN 0.541 nan 8.380 nan 0.000 0.423 213 Q N 0.672 120.463 119.800 -0.015 0.000 2.061 213 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 213 Q C 2.388 178.384 176.000 -0.006 0.000 0.984 213 Q CA 1.504 57.304 55.803 -0.004 0.000 0.846 213 Q CB -0.249 28.495 28.738 0.011 0.000 0.902 213 Q HN 0.431 nan 8.270 nan 0.000 0.421 214 A N 1.061 123.872 122.820 -0.016 0.000 1.849 214 A HA -0.227 4.093 4.320 0.000 0.000 0.217 214 A C 2.404 179.975 177.584 -0.021 0.000 1.202 214 A CA 2.360 54.389 52.037 -0.014 0.000 0.629 214 A CB -1.453 17.526 19.000 -0.035 0.000 0.834 214 A HN 0.387 nan 8.150 nan 0.000 0.447 215 V N -1.222 118.659 119.914 -0.056 0.000 2.453 215 V HA -0.290 3.830 4.120 0.000 0.000 0.252 215 V C 2.218 178.291 176.094 -0.035 0.000 1.068 215 V CA 3.033 65.295 62.300 -0.062 0.000 1.070 215 V CB -1.036 30.725 31.823 -0.103 0.000 0.664 215 V HN 0.644 nan 8.190 nan 0.000 0.461 216 E N 1.448 121.632 120.200 -0.027 0.000 2.028 216 E HA -0.151 4.199 4.350 0.000 0.000 0.191 216 E C 1.889 178.486 176.600 -0.005 0.000 0.988 216 E CA 2.152 58.538 56.400 -0.022 0.000 0.799 216 E CB -0.729 28.958 29.700 -0.022 0.000 0.755 216 E HN 0.676 nan 8.360 nan 0.000 0.447 217 I N 0.367 120.953 120.570 0.026 0.000 2.185 217 I HA -0.280 3.890 4.170 0.000 0.000 0.246 217 I C 2.371 178.595 176.117 0.178 0.000 1.088 217 I CA 1.018 62.373 61.300 0.091 0.000 1.347 217 I CB -0.428 37.647 38.000 0.124 0.000 1.041 217 I HN 0.219 nan 8.210 nan 0.000 0.415 218 L N 0.758 122.047 121.223 0.112 0.000 1.988 218 L HA -0.184 4.156 4.340 0.000 0.000 0.207 218 L C 2.679 179.602 176.870 0.088 0.000 1.071 218 L CA 1.761 56.667 54.840 0.109 0.000 0.744 218 L CB -0.697 41.378 42.059 0.026 0.000 0.893 218 L HN 0.076 nan 8.230 nan 0.000 0.433 219 R N -0.541 119.970 120.500 0.017 0.000 2.115 219 R HA -0.253 4.087 4.340 0.000 0.000 0.239 219 R C 2.332 178.601 176.300 -0.051 0.000 1.133 219 R CA 2.083 58.173 56.100 -0.017 0.000 0.935 219 R CB -0.539 29.738 30.300 -0.039 0.000 0.853 219 R HN 0.459 nan 8.270 nan 0.000 0.433 220 E N -0.163 119.976 120.200 -0.100 0.000 2.097 220 E HA -0.236 4.114 4.350 0.000 0.000 0.196 220 E C 1.910 178.250 176.600 -0.434 0.000 1.000 220 E CA 1.424 57.666 56.400 -0.264 0.000 0.804 220 E CB -0.241 29.298 29.700 -0.268 0.000 0.740 220 E HN 0.502 nan 8.360 nan 0.000 0.454 221 H N 0.196 119.156 119.070 -0.184 0.000 2.353 221 H HA -0.063 4.493 4.556 0.000 0.000 0.300 221 H C 2.387 177.764 175.328 0.082 0.000 1.090 221 H CA 1.200 57.241 56.048 -0.011 0.000 1.327 221 H CB -0.113 29.736 29.762 0.145 0.000 1.383 221 H HN 0.182 nan 8.280 nan 0.000 0.508 222 L N 0.679 122.013 121.223 0.186 0.000 2.265 222 L HA -0.155 4.185 4.340 0.000 0.000 0.215 222 L C 2.758 179.740 176.870 0.188 0.000 1.117 222 L CA 1.556 56.518 54.840 0.203 0.000 0.782 222 L CB -0.522 41.579 42.059 0.070 0.000 0.914 222 L HN 0.380 nan 8.230 nan 0.000 0.441 223 T N -3.519 111.039 114.554 0.007 0.000 2.904 223 T HA -0.206 4.144 4.350 0.000 0.000 0.267 223 T C 1.665 176.402 174.700 0.062 0.000 1.059 223 T CA 0.722 62.804 62.100 -0.029 0.000 1.137 223 T CB -0.479 68.280 68.868 -0.181 0.000 0.879 223 T HN 0.219 nan 8.240 nan 0.000 0.467 224 Y N 0.445 120.807 120.300 0.102 0.000 2.651 224 Y HA 0.213 4.763 4.550 0.000 0.000 0.293 224 Y C 0.981 176.871 175.900 -0.016 0.000 1.151 224 Y CA -0.681 57.429 58.100 0.018 0.000 1.362 224 Y CB -1.065 37.377 38.460 -0.030 0.000 0.973 224 Y HN 0.297 nan 8.280 nan 0.000 0.561 225 F N -0.168 119.873 119.950 0.152 0.000 2.913 225 F HA 0.054 4.581 4.527 0.000 0.000 0.293 225 F C 1.710 177.548 175.800 0.063 0.000 1.223 225 F CA -0.125 57.932 58.000 0.094 0.000 1.393 225 F CB -0.380 38.661 39.000 0.068 0.000 1.102 225 F HN 0.024 nan 8.300 nan 0.000 0.524 226 S N -1.209 114.596 115.700 0.175 0.000 2.431 226 S HA 0.087 4.557 4.470 0.000 0.000 0.210 226 S C 0.656 175.305 174.600 0.081 0.000 1.013 226 S CA -0.101 58.169 58.200 0.118 0.000 0.920 226 S CB -0.195 63.059 63.200 0.089 0.000 0.882 226 S HN 0.161 nan 8.310 nan 0.000 0.567 227 N N 4.011 122.745 118.700 0.057 0.000 2.415 227 N HA 0.471 5.211 4.740 0.000 0.000 0.246 227 N C -2.534 172.988 175.510 0.021 0.000 1.078 227 N CA -0.733 52.338 53.050 0.035 0.000 0.942 227 N CB 0.515 39.017 38.487 0.024 0.000 1.140 227 N HN 0.386 nan 8.380 nan 0.000 0.501 228 P HA 0.202 nan 4.420 nan 0.000 0.275 228 P C -0.143 177.160 177.300 0.004 0.000 1.270 228 P CA -0.233 62.879 63.100 0.019 0.000 0.791 228 P CB 0.865 32.585 31.700 0.033 0.000 1.089 229 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 229 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481