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 3d41_1_A DATA FIRST_RESID -8 DATA SEQUENCE SGLVPRGSHM TPDFLAIKVG GSLFSRKDEP GSLDDDAVTR FARNFARLAE DATA SEQUENCE TYRGRMVLIS GGGAFGHGAI RDHDSTHAFS LAGLTEATFE VKKRWAEKLR DATA SEQUENCE GIGVDAFPLQ LAAMCTLRNG IPQLRSEVLR DVLDHGALPV LAGDALFDEH DATA SEQUENCE GKLWAFSSDR VPEVLLPMVE GRLRVVTLTD VDGIVTDXXX XDTILPEVDA DATA SEQUENCE RSPEQAYAAL WGSSEWDATG AMHTKLDALV TCARRGAECF IMRGDPGSDL DATA SEQUENCE EFLTAPFSSW PAHVRSTRIT TT 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.594 174.600 -0.010 0.000 1.055 -8 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 -8 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 -7 G N 0.229 109.024 108.800 -0.009 0.000 2.827 -7 G HA2 0.638 4.605 3.960 0.011 0.000 0.296 -7 G HA3 0.638 4.605 3.960 0.011 0.000 0.296 -7 G C -1.452 173.445 174.900 -0.005 0.000 1.362 -7 G CA -0.538 44.559 45.100 -0.006 0.000 0.809 -7 G HN 0.801 nan 8.290 nan 0.000 0.522 -6 L N 0.776 121.997 121.223 -0.002 0.000 2.418 -6 L HA 0.582 4.928 4.340 0.011 0.000 0.274 -6 L C -0.390 176.481 176.870 0.001 0.000 1.135 -6 L CA -0.143 54.697 54.840 -0.000 0.000 0.870 -6 L CB 0.965 43.025 42.059 0.003 0.000 1.154 -6 L HN 0.158 nan 8.230 nan 0.000 0.462 -5 V N 7.580 127.494 119.914 0.001 0.000 2.357 -5 V HA 0.451 4.578 4.120 0.011 0.000 0.284 -5 V C -1.876 174.220 176.094 0.004 0.000 1.018 -5 V CA -1.271 61.030 62.300 0.001 0.000 0.841 -5 V CB 1.163 32.985 31.823 -0.002 0.000 0.991 -5 V HN 0.798 nan 8.190 nan 0.000 0.437 -4 P HA 0.474 nan 4.420 nan 0.000 0.276 -4 P C -0.723 176.570 177.300 -0.011 0.000 1.230 -4 P CA -0.415 62.690 63.100 0.009 0.000 0.776 -4 P CB 0.997 32.702 31.700 0.008 0.000 0.888 -3 R N 0.884 121.390 120.500 0.011 0.000 2.673 -3 R HA 0.794 5.141 4.340 0.011 0.000 0.281 -3 R C -0.317 176.019 176.300 0.060 0.000 0.991 -3 R CA -0.584 55.518 56.100 0.003 0.000 0.896 -3 R CB 2.556 32.859 30.300 0.006 0.000 1.201 -3 R HN 0.817 nan 8.270 nan 0.000 0.457 -2 G N -0.527 108.298 108.800 0.043 0.000 2.338 -2 G HA2 0.060 4.027 3.960 0.011 0.000 0.295 -2 G HA3 0.060 4.027 3.960 0.011 0.000 0.295 -2 G C 0.041 175.063 174.900 0.204 0.000 1.461 -2 G CA -0.400 44.822 45.100 0.203 0.000 0.817 -2 G HN 0.483 nan 8.290 nan 0.000 0.556 -1 S N -0.275 115.595 115.700 0.284 0.000 2.507 -1 S HA -0.104 4.372 4.470 0.011 0.000 0.235 -1 S C 1.727 176.487 174.600 0.268 0.000 0.988 -1 S CA 1.852 60.206 58.200 0.257 0.000 0.944 -1 S CB -0.448 62.914 63.200 0.270 0.000 0.762 -1 S HN 0.954 nan 8.310 nan 0.000 0.526 0 H N 0.439 119.550 119.070 0.069 0.000 2.497 0 H HA 0.316 4.878 4.556 0.011 0.000 0.282 0 H C 0.662 176.034 175.328 0.073 0.000 1.003 0 H CA -0.082 56.002 56.048 0.061 0.000 1.307 0 H CB -0.617 29.171 29.762 0.043 0.000 1.437 0 H HN 0.316 nan 8.280 nan 0.000 0.544 1 M N 2.023 121.462 119.600 -0.270 0.000 2.247 1 M HA 0.238 4.725 4.480 0.011 0.000 0.326 1 M C -0.053 176.244 176.300 -0.005 0.000 1.134 1 M CA -0.113 55.059 55.300 -0.212 0.000 1.136 1 M CB 0.889 33.326 32.600 -0.272 0.000 1.454 1 M HN -0.041 nan 8.290 nan 0.000 0.467 2 T N 3.339 117.909 114.554 0.026 0.000 2.767 2 T HA 0.464 4.820 4.350 0.011 0.000 0.288 2 T C -2.307 172.472 174.700 0.132 0.000 0.963 2 T CA -1.204 60.960 62.100 0.107 0.000 1.019 2 T CB 0.860 69.785 68.868 0.094 0.000 0.923 2 T HN 0.406 nan 8.240 nan 0.000 0.468 3 P HA 0.240 nan 4.420 nan 0.000 0.271 3 P C -0.082 177.394 177.300 0.294 0.000 1.218 3 P CA -0.252 62.974 63.100 0.210 0.000 0.780 3 P CB 0.973 32.792 31.700 0.199 0.000 0.901 4 D N 0.359 120.910 120.400 0.252 0.000 2.366 4 D HA 0.110 4.757 4.640 0.011 0.000 0.205 4 D C -0.049 176.475 176.300 0.374 0.000 1.022 4 D CA 0.917 55.059 54.000 0.238 0.000 0.868 4 D CB 0.220 41.111 40.800 0.151 0.000 0.953 4 D HN 0.309 nan 8.370 nan 0.000 0.514 5 F N 0.766 120.856 119.950 0.233 0.000 2.588 5 F HA 0.360 4.894 4.527 0.011 0.000 0.314 5 F C -1.545 174.295 175.800 0.067 0.000 1.134 5 F CA -0.878 57.232 58.000 0.183 0.000 0.961 5 F CB 1.721 40.769 39.000 0.080 0.000 1.239 5 F HN -0.365 nan 8.300 nan 0.000 0.448 6 L N 5.552 126.724 121.223 -0.086 0.000 2.298 6 L HA 0.692 5.039 4.340 0.011 0.000 0.284 6 L C -0.441 176.431 176.870 0.003 0.000 1.013 6 L CA -0.851 53.907 54.840 -0.137 0.000 0.824 6 L CB 1.631 43.410 42.059 -0.467 0.000 1.221 6 L HN 0.724 nan 8.230 nan 0.000 0.418 7 A N 6.012 128.891 122.820 0.097 0.000 2.273 7 A HA 0.665 4.991 4.320 0.011 0.000 0.320 7 A C -0.406 177.127 177.584 -0.086 0.000 1.358 7 A CA -0.462 51.601 52.037 0.042 0.000 0.910 7 A CB 0.192 19.240 19.000 0.080 0.000 1.159 7 A HN 0.495 nan 8.150 nan 0.000 0.526 8 I N 2.817 123.260 120.570 -0.211 0.000 2.339 8 I HA 0.399 4.576 4.170 0.011 0.000 0.290 8 I C 0.104 176.007 176.117 -0.357 0.000 0.994 8 I CA -0.480 60.634 61.300 -0.310 0.000 1.191 8 I CB 1.418 39.111 38.000 -0.511 0.000 1.343 8 I HN 0.526 nan 8.210 nan 0.000 0.458 9 K N 6.355 126.604 120.400 -0.253 0.000 2.323 9 K HA 0.470 4.797 4.320 0.011 0.000 0.259 9 K C -1.632 174.842 176.600 -0.210 0.000 0.947 9 K CA -0.473 55.676 56.287 -0.229 0.000 0.819 9 K CB 2.367 34.791 32.500 -0.127 0.000 1.109 9 K HN 0.435 nan 8.250 nan 0.000 0.429 10 V N 3.919 123.679 119.914 -0.256 0.000 2.417 10 V HA 0.554 4.681 4.120 0.011 0.000 0.291 10 V C 0.209 176.347 176.094 0.072 0.000 1.024 10 V CA -0.437 61.767 62.300 -0.160 0.000 0.861 10 V CB 1.234 32.824 31.823 -0.388 0.000 0.985 10 V HN 0.866 nan 8.190 nan 0.000 0.436 11 G N 4.520 113.387 108.800 0.112 0.000 2.380 11 G HA2 0.347 4.313 3.960 0.011 0.000 0.242 11 G HA3 0.347 4.313 3.960 0.011 0.000 0.242 11 G C 1.060 176.070 174.900 0.183 0.000 1.298 11 G CA 0.238 45.421 45.100 0.138 0.000 0.878 11 G HN 1.303 nan 8.290 nan 0.000 0.542 12 G N 1.402 110.242 108.800 0.066 0.000 2.491 12 G HA2 -0.298 3.669 3.960 0.011 0.000 0.218 12 G HA3 -0.298 3.669 3.960 0.011 0.000 0.218 12 G C 2.292 176.934 174.900 -0.430 0.000 1.180 12 G CA 1.943 46.859 45.100 -0.307 0.000 0.774 12 G HN 1.235 nan 8.290 nan 0.000 0.562 13 S N 0.626 116.241 115.700 -0.142 0.000 2.423 13 S HA -0.109 4.368 4.470 0.011 0.000 0.238 13 S C 2.222 176.822 174.600 -0.001 0.000 1.028 13 S CA 1.439 59.590 58.200 -0.082 0.000 1.000 13 S CB -0.424 62.761 63.200 -0.025 0.000 0.797 13 S HN 0.322 nan 8.310 nan 0.000 0.487 14 L N -0.165 121.120 121.223 0.102 0.000 2.478 14 L HA 0.180 4.526 4.340 0.011 0.000 0.223 14 L C 1.797 178.940 176.870 0.455 0.000 1.140 14 L CA 1.022 56.049 54.840 0.312 0.000 0.842 14 L CB -0.361 41.977 42.059 0.464 0.000 0.953 14 L HN 0.687 nan 8.230 nan 0.000 0.452 15 F N -4.452 115.649 119.950 0.252 0.000 2.974 15 F HA 0.420 4.952 4.527 0.008 0.000 0.357 15 F C 0.180 176.062 175.800 0.137 0.000 1.114 15 F CA -0.653 57.482 58.000 0.225 0.000 1.099 15 F CB 0.163 39.340 39.000 0.295 0.000 1.205 15 F HN -0.187 nan 8.300 nan 0.000 0.535 16 S N 1.242 116.766 115.700 -0.293 0.000 2.546 16 S HA 0.575 5.052 4.470 0.011 0.000 0.272 16 S C -1.184 173.315 174.600 -0.169 0.000 1.140 16 S CA -0.621 57.441 58.200 -0.231 0.000 0.920 16 S CB 1.010 63.985 63.200 -0.374 0.000 1.083 16 S HN 0.176 nan 8.310 nan 0.000 0.476 17 R N 3.824 124.255 120.500 -0.115 0.000 2.235 17 R HA 0.291 4.638 4.340 0.011 0.000 0.338 17 R C 1.293 177.524 176.300 -0.115 0.000 1.087 17 R CA -0.318 55.725 56.100 -0.096 0.000 0.948 17 R CB 0.148 30.411 30.300 -0.063 0.000 1.099 17 R HN 0.740 nan 8.270 nan 0.000 0.483 18 K N 1.259 121.587 120.400 -0.120 0.000 2.090 18 K HA -0.220 4.107 4.320 0.011 0.000 0.218 18 K C 0.645 177.194 176.600 -0.085 0.000 1.055 18 K CA 2.306 58.524 56.287 -0.116 0.000 0.941 18 K CB 0.155 32.546 32.500 -0.182 0.000 0.722 18 K HN 0.620 nan 8.250 nan 0.000 0.458 19 D N 0.419 120.774 120.400 -0.075 0.000 2.370 19 D HA -0.019 4.628 4.640 0.011 0.000 0.230 19 D C -0.566 175.700 176.300 -0.056 0.000 1.143 19 D CA 0.299 54.267 54.000 -0.054 0.000 0.834 19 D CB -0.008 40.767 40.800 -0.043 0.000 0.944 19 D HN 0.247 nan 8.370 nan 0.000 0.504 20 E N 1.597 121.750 120.200 -0.078 0.000 2.267 20 E HA 0.284 4.640 4.350 0.011 0.000 0.248 20 E C -2.700 173.828 176.600 -0.121 0.000 0.899 20 E CA -2.071 54.280 56.400 -0.081 0.000 0.764 20 E CB 1.794 31.451 29.700 -0.072 0.000 1.227 20 E HN 0.011 nan 8.360 nan 0.000 0.421 21 P HA 0.016 nan 4.420 nan 0.000 0.264 21 P C 0.843 178.030 177.300 -0.189 0.000 1.193 21 P CA 0.645 63.663 63.100 -0.137 0.000 0.763 21 P CB 0.658 32.318 31.700 -0.067 0.000 0.810 22 G N 1.952 110.524 108.800 -0.381 0.000 2.179 22 G HA2 -0.247 3.719 3.960 0.011 0.000 0.260 22 G HA3 -0.247 3.719 3.960 0.011 0.000 0.260 22 G C 0.342 175.051 174.900 -0.317 0.000 0.977 22 G CA 0.278 45.136 45.100 -0.405 0.000 0.641 22 G HN 0.847 nan 8.290 nan 0.000 0.533 23 S N -0.625 114.894 115.700 -0.303 0.000 2.565 23 S HA 0.736 5.213 4.470 0.011 0.000 0.274 23 S C -0.369 174.200 174.600 -0.052 0.000 1.309 23 S CA -0.062 58.062 58.200 -0.127 0.000 1.043 23 S CB 1.943 65.085 63.200 -0.097 0.000 0.939 23 S HN 1.408 nan 8.310 nan 0.000 0.504 24 L N 2.746 124.003 121.223 0.057 0.000 2.580 24 L HA 0.420 4.766 4.340 0.011 0.000 0.266 24 L C -1.391 175.547 176.870 0.113 0.000 0.955 24 L CA -0.280 54.657 54.840 0.161 0.000 0.886 24 L CB 2.082 44.271 42.059 0.217 0.000 1.263 24 L HN 0.836 nan 8.230 nan 0.000 0.406 25 D N 2.583 123.071 120.400 0.148 0.000 2.374 25 D HA 0.056 4.703 4.640 0.011 0.000 0.240 25 D C 0.746 177.087 176.300 0.069 0.000 1.229 25 D CA 0.295 54.358 54.000 0.104 0.000 0.895 25 D CB 1.144 42.021 40.800 0.128 0.000 1.046 25 D HN 0.657 nan 8.370 nan 0.000 0.498 26 D N 2.487 122.898 120.400 0.018 0.000 2.097 26 D HA -0.191 4.455 4.640 0.011 0.000 0.195 26 D C 1.339 177.617 176.300 -0.036 0.000 0.989 26 D CA 0.904 54.886 54.000 -0.031 0.000 0.827 26 D CB 0.223 41.008 40.800 -0.025 0.000 0.966 26 D HN 0.388 nan 8.370 nan 0.000 0.456 27 D N -0.466 119.925 120.400 -0.016 0.000 2.133 27 D HA -0.193 4.454 4.640 0.011 0.000 0.195 27 D C 1.904 178.185 176.300 -0.032 0.000 0.997 27 D CA 1.488 55.472 54.000 -0.026 0.000 0.840 27 D CB -0.253 40.535 40.800 -0.020 0.000 0.947 27 D HN 0.294 nan 8.370 nan 0.000 0.452 28 A N 0.143 122.969 122.820 0.009 0.000 1.898 28 A HA -0.092 4.235 4.320 0.011 0.000 0.216 28 A C 2.659 180.313 177.584 0.117 0.000 1.181 28 A CA 1.399 53.459 52.037 0.039 0.000 0.620 28 A CB -0.730 18.382 19.000 0.186 0.000 0.819 28 A HN 0.193 nan 8.150 nan 0.000 0.442 29 V N -0.079 119.844 119.914 0.016 0.000 2.255 29 V HA -0.260 3.867 4.120 0.011 0.000 0.247 29 V C 2.752 178.805 176.094 -0.068 0.000 1.051 29 V CA 2.561 64.716 62.300 -0.241 0.000 1.018 29 V CB -1.421 30.026 31.823 -0.627 0.000 0.641 29 V HN 0.601 nan 8.190 nan 0.000 0.445 30 T N -0.297 114.215 114.554 -0.070 0.000 2.699 30 T HA -0.248 4.109 4.350 0.011 0.000 0.268 30 T C 2.038 176.727 174.700 -0.019 0.000 1.036 30 T CA 1.814 63.892 62.100 -0.036 0.000 1.147 30 T CB -0.254 68.588 68.868 -0.043 0.000 0.862 30 T HN 0.444 nan 8.240 nan 0.000 0.446 31 R N -0.666 119.802 120.500 -0.053 0.000 2.127 31 R HA 0.170 4.517 4.340 0.011 0.000 0.217 31 R C 2.245 178.453 176.300 -0.154 0.000 1.074 31 R CA 0.712 56.741 56.100 -0.118 0.000 0.991 31 R CB -0.302 29.889 30.300 -0.181 0.000 0.895 31 R HN 0.387 nan 8.270 nan 0.000 0.450 32 F N 0.956 120.814 119.950 -0.153 0.000 2.084 32 F HA -0.161 4.371 4.527 0.009 0.000 0.296 32 F C 2.666 178.108 175.800 -0.597 0.000 1.111 32 F CA 0.865 58.602 58.000 -0.438 0.000 1.224 32 F CB -0.238 38.674 39.000 -0.147 0.000 0.991 32 F HN 0.064 nan 8.300 nan 0.000 0.471 33 A N 0.358 123.286 122.820 0.181 0.000 1.927 33 A HA -0.311 4.016 4.320 0.011 0.000 0.220 33 A C 2.214 179.848 177.584 0.084 0.000 1.185 33 A CA 2.184 54.373 52.037 0.254 0.000 0.639 33 A CB -0.960 18.203 19.000 0.271 0.000 0.820 33 A HN 0.418 nan 8.150 nan 0.000 0.451 34 R N -0.545 119.957 120.500 0.004 0.000 2.115 34 R HA -0.119 4.227 4.340 0.011 0.000 0.230 34 R C 1.460 177.741 176.300 -0.032 0.000 1.111 34 R CA 1.587 57.681 56.100 -0.009 0.000 0.976 34 R CB -0.342 29.942 30.300 -0.027 0.000 0.870 34 R HN 0.563 nan 8.270 nan 0.000 0.445 35 N N 0.103 118.734 118.700 -0.115 0.000 2.300 35 N HA -0.086 4.660 4.740 0.011 0.000 0.179 35 N C 1.654 177.163 175.510 -0.002 0.000 1.016 35 N CA 1.085 54.074 53.050 -0.101 0.000 0.876 35 N CB -0.230 38.158 38.487 -0.165 0.000 0.979 35 N HN 0.265 nan 8.380 nan 0.000 0.432 36 F N 1.463 121.439 119.950 0.043 0.000 2.234 36 F HA -0.017 4.516 4.527 0.010 0.000 0.299 36 F C 2.475 178.262 175.800 -0.022 0.000 1.087 36 F CA 0.311 58.297 58.000 -0.024 0.000 1.340 36 F CB -0.064 38.899 39.000 -0.061 0.000 1.031 36 F HN 0.022 nan 8.300 nan 0.000 0.500 37 A N 0.644 123.567 122.820 0.171 0.000 1.969 37 A HA -0.152 4.175 4.320 0.011 0.000 0.218 37 A C 2.153 179.780 177.584 0.071 0.000 1.169 37 A CA 1.184 53.285 52.037 0.106 0.000 0.635 37 A CB -0.514 18.537 19.000 0.084 0.000 0.810 37 A HN 0.303 nan 8.150 nan 0.000 0.445 38 R N -0.615 119.920 120.500 0.059 0.000 2.090 38 R HA 0.096 4.443 4.340 0.011 0.000 0.228 38 R C 1.959 178.288 176.300 0.047 0.000 1.110 38 R CA 1.086 57.211 56.100 0.041 0.000 0.973 38 R CB -0.416 29.898 30.300 0.025 0.000 0.869 38 R HN 0.469 nan 8.270 nan 0.000 0.440 39 L N 0.274 121.524 121.223 0.045 0.000 2.046 39 L HA -0.136 4.211 4.340 0.011 0.000 0.208 39 L C 2.620 179.524 176.870 0.057 0.000 1.077 39 L CA 1.235 56.088 54.840 0.022 0.000 0.747 39 L CB -0.570 41.465 42.059 -0.040 0.000 0.896 39 L HN 0.245 nan 8.230 nan 0.000 0.432 40 A N -0.512 122.337 122.820 0.047 0.000 2.019 40 A HA -0.222 4.105 4.320 0.011 0.000 0.219 40 A C 2.160 179.771 177.584 0.046 0.000 1.164 40 A CA 1.708 53.767 52.037 0.036 0.000 0.644 40 A CB -0.319 18.702 19.000 0.035 0.000 0.805 40 A HN 0.342 nan 8.150 nan 0.000 0.449 41 E N -0.561 119.669 120.200 0.051 0.000 2.112 41 E HA -0.047 4.310 4.350 0.011 0.000 0.190 41 E C 2.037 178.657 176.600 0.032 0.000 0.979 41 E CA 1.642 58.064 56.400 0.036 0.000 0.814 41 E CB -0.409 29.310 29.700 0.032 0.000 0.762 41 E HN 0.485 nan 8.360 nan 0.000 0.460 42 T N -0.510 114.089 114.554 0.075 0.000 2.737 42 T HA -0.111 4.246 4.350 0.011 0.000 0.265 42 T C 0.195 174.889 174.700 -0.010 0.000 1.038 42 T CA 1.061 63.206 62.100 0.075 0.000 1.144 42 T CB -0.296 68.694 68.868 0.202 0.000 0.866 42 T HN 0.114 nan 8.240 nan 0.000 0.434 43 Y N 1.999 122.246 120.300 -0.087 0.000 2.845 43 Y HA 0.395 4.952 4.550 0.011 0.000 0.385 43 Y C 0.672 176.480 175.900 -0.154 0.000 1.133 43 Y CA -0.921 57.094 58.100 -0.142 0.000 1.660 43 Y CB -0.281 38.059 38.460 -0.199 0.000 1.683 43 Y HN -0.089 nan 8.280 nan 0.000 0.503 44 R N 0.366 120.834 120.500 -0.054 0.000 2.296 44 R HA 0.325 4.672 4.340 0.011 0.000 0.323 44 R C 1.081 177.343 176.300 -0.064 0.000 1.067 44 R CA 0.835 56.910 56.100 -0.042 0.000 0.946 44 R CB 0.042 30.325 30.300 -0.028 0.000 0.991 44 R HN 0.802 nan 8.270 nan 0.000 0.448 45 G N 3.831 112.596 108.800 -0.058 0.000 2.148 45 G HA2 -0.313 3.654 3.960 0.011 0.000 0.254 45 G HA3 -0.313 3.654 3.960 0.011 0.000 0.254 45 G C 0.387 175.225 174.900 -0.104 0.000 0.981 45 G CA 0.306 45.379 45.100 -0.047 0.000 0.670 45 G HN 0.681 nan 8.290 nan 0.000 0.528 46 R N -1.123 119.211 120.500 -0.277 0.000 2.615 46 R HA 0.514 4.860 4.340 0.011 0.000 0.448 46 R C 0.067 175.670 176.300 -1.161 0.000 1.009 46 R CA -0.014 55.706 56.100 -0.632 0.000 1.111 46 R CB 0.744 30.888 30.300 -0.261 0.000 1.461 46 R HN 0.449 nan 8.270 nan 0.000 0.587 47 M N 1.396 120.467 119.600 -0.882 0.000 2.413 47 M HA 0.378 4.864 4.480 0.011 0.000 0.287 47 M C -1.706 174.451 176.300 -0.239 0.000 1.186 47 M CA -0.975 53.970 55.300 -0.592 0.000 0.927 47 M CB 2.649 35.084 32.600 -0.275 0.000 1.715 47 M HN -0.040 nan 8.290 nan 0.000 0.478 48 V N 2.123 122.001 119.914 -0.060 0.000 2.735 48 V HA 0.775 4.902 4.120 0.011 0.000 0.310 48 V C -1.738 174.260 176.094 -0.160 0.000 1.061 48 V CA -0.892 61.397 62.300 -0.019 0.000 0.913 48 V CB 1.821 33.703 31.823 0.098 0.000 1.005 48 V HN 0.870 nan 8.190 nan 0.000 0.428 49 L N 5.330 126.413 121.223 -0.234 0.000 2.282 49 L HA 0.719 5.065 4.340 0.011 0.000 0.288 49 L C -0.605 176.046 176.870 -0.365 0.000 1.033 49 L CA -0.110 54.472 54.840 -0.430 0.000 0.807 49 L CB 0.964 42.683 42.059 -0.566 0.000 1.209 49 L HN 0.714 nan 8.230 nan 0.000 0.423 50 I N 4.123 124.463 120.570 -0.383 0.000 2.382 50 I HA 0.336 4.512 4.170 0.011 0.000 0.286 50 I C 0.052 175.975 176.117 -0.323 0.000 1.002 50 I CA -0.329 60.813 61.300 -0.264 0.000 1.135 50 I CB 1.691 39.598 38.000 -0.154 0.000 1.288 50 I HN 0.592 nan 8.210 nan 0.000 0.448 51 S N 4.193 119.735 115.700 -0.264 0.000 2.525 51 S HA 0.590 5.067 4.470 0.011 0.000 0.278 51 S C 0.452 175.117 174.600 0.108 0.000 1.234 51 S CA -0.549 57.578 58.200 -0.123 0.000 1.058 51 S CB 0.895 64.084 63.200 -0.018 0.000 0.983 51 S HN 0.767 nan 8.310 nan 0.000 0.495 52 G N 2.591 111.537 108.800 0.243 0.000 2.664 52 G HA2 0.387 4.354 3.960 0.011 0.000 0.242 52 G HA3 0.387 4.354 3.960 0.011 0.000 0.242 52 G C 1.003 176.093 174.900 0.317 0.000 1.225 52 G CA -0.157 45.087 45.100 0.241 0.000 0.849 52 G HN 0.942 nan 8.290 nan 0.000 0.581 53 G N -0.617 108.299 108.800 0.194 0.000 2.595 53 G HA2 0.433 4.400 3.960 0.011 0.000 0.213 53 G HA3 0.433 4.400 3.960 0.011 0.000 0.213 53 G C 1.250 176.310 174.900 0.267 0.000 1.141 53 G CA 0.900 46.129 45.100 0.214 0.000 0.806 53 G HN 1.849 nan 8.290 nan 0.000 0.530 54 G N 0.231 109.137 108.800 0.176 0.000 2.574 54 G HA2 0.015 3.982 3.960 0.011 0.000 0.282 54 G HA3 0.015 3.982 3.960 0.011 0.000 0.282 54 G C 1.479 176.434 174.900 0.091 0.000 1.257 54 G CA 1.400 46.519 45.100 0.032 0.000 0.956 54 G HN 1.248 nan 8.290 nan 0.000 0.560 55 A N -1.056 121.707 122.820 -0.095 0.000 1.927 55 A HA 0.089 4.416 4.320 0.011 0.000 0.220 55 A C 2.282 179.784 177.584 -0.136 0.000 1.185 55 A CA 2.798 54.724 52.037 -0.186 0.000 0.639 55 A CB -0.611 18.157 19.000 -0.386 0.000 0.820 55 A HN 0.955 nan 8.150 nan 0.000 0.451 56 F N -0.053 119.940 119.950 0.072 0.000 2.026 56 F HA -0.098 4.432 4.527 0.005 0.000 0.296 56 F C 2.789 178.627 175.800 0.063 0.000 1.133 56 F CA 1.411 59.455 58.000 0.074 0.000 1.188 56 F CB -1.099 37.955 39.000 0.090 0.000 0.968 56 F HN 0.288 nan 8.300 nan 0.000 0.476 57 G N -1.137 107.823 108.800 0.268 0.000 2.414 57 G HA2 -0.199 3.768 3.960 0.011 0.000 0.215 57 G HA3 -0.199 3.768 3.960 0.011 0.000 0.215 57 G C 1.480 176.385 174.900 0.008 0.000 1.188 57 G CA 0.900 46.057 45.100 0.097 0.000 0.783 57 G HN 0.391 nan 8.290 nan 0.000 0.537 58 H N 0.715 119.823 119.070 0.065 0.000 2.387 58 H HA -0.069 4.493 4.556 0.010 0.000 0.299 58 H C 2.886 178.238 175.328 0.040 0.000 1.090 58 H CA 1.185 57.257 56.048 0.039 0.000 1.332 58 H CB -0.459 29.312 29.762 0.015 0.000 1.386 58 H HN 0.388 nan 8.280 nan 0.000 0.516 59 G N 0.626 109.511 108.800 0.142 0.000 2.421 59 G HA2 -0.221 3.746 3.960 0.011 0.000 0.216 59 G HA3 -0.221 3.746 3.960 0.011 0.000 0.216 59 G C 1.944 176.901 174.900 0.095 0.000 1.171 59 G CA 1.075 46.228 45.100 0.089 0.000 0.775 59 G HN 0.477 nan 8.290 nan 0.000 0.543 60 A N 0.094 122.974 122.820 0.100 0.000 2.066 60 A HA 0.228 4.555 4.320 0.011 0.000 0.218 60 A C 2.327 179.962 177.584 0.085 0.000 1.157 60 A CA 0.832 52.923 52.037 0.090 0.000 0.670 60 A CB -0.211 18.839 19.000 0.083 0.000 0.804 60 A HN 0.408 nan 8.150 nan 0.000 0.453 61 I N -1.404 119.213 120.570 0.079 0.000 2.400 61 I HA -0.131 4.045 4.170 0.011 0.000 0.248 61 I C 2.563 178.836 176.117 0.260 0.000 1.109 61 I CA 1.084 62.453 61.300 0.115 0.000 1.425 61 I CB -0.291 37.735 38.000 0.042 0.000 1.094 61 I HN 0.317 nan 8.210 nan 0.000 0.425 62 R N 1.052 121.647 120.500 0.158 0.000 2.117 62 R HA -0.225 4.122 4.340 0.011 0.000 0.243 62 R C 1.526 177.879 176.300 0.087 0.000 1.143 62 R CA 2.091 58.259 56.100 0.114 0.000 0.968 62 R CB -0.075 30.276 30.300 0.085 0.000 0.863 62 R HN 0.329 nan 8.270 nan 0.000 0.444 63 D N -0.484 119.979 120.400 0.105 0.000 2.301 63 D HA -0.067 4.580 4.640 0.011 0.000 0.206 63 D C 0.080 176.414 176.300 0.056 0.000 0.979 63 D CA 0.260 54.298 54.000 0.063 0.000 0.874 63 D CB -0.276 40.563 40.800 0.065 0.000 0.968 63 D HN 0.449 nan 8.370 nan 0.000 0.510 64 H N 1.558 120.633 119.070 0.010 0.000 3.001 64 H HA 0.039 4.601 4.556 0.010 0.000 0.334 64 H C -0.437 174.890 175.328 -0.002 0.000 1.034 64 H CA 0.084 56.133 56.048 0.001 0.000 1.420 64 H CB 0.444 30.197 29.762 -0.015 0.000 1.405 64 H HN -0.166 nan 8.280 nan 0.000 0.593 65 D N 2.352 122.666 120.400 -0.144 0.000 2.425 65 D HA -0.009 4.638 4.640 0.011 0.000 0.247 65 D C 0.455 176.592 176.300 -0.272 0.000 1.147 65 D CA -0.025 53.861 54.000 -0.190 0.000 0.879 65 D CB 0.800 41.572 40.800 -0.048 0.000 1.179 65 D HN 0.506 nan 8.370 nan 0.000 0.456 66 S N 1.560 117.067 115.700 -0.321 0.000 2.489 66 S HA -0.104 4.373 4.470 0.011 0.000 0.228 66 S C 1.892 176.465 174.600 -0.045 0.000 0.995 66 S CA 1.058 59.145 58.200 -0.189 0.000 0.934 66 S CB -0.148 62.957 63.200 -0.159 0.000 0.771 66 S HN 0.798 nan 8.310 nan 0.000 0.522 67 T N -1.692 112.837 114.554 -0.040 0.000 3.043 67 T HA 0.069 4.425 4.350 0.011 0.000 0.263 67 T C 0.608 175.314 174.700 0.009 0.000 1.094 67 T CA 0.885 62.976 62.100 -0.015 0.000 1.127 67 T CB -0.635 68.223 68.868 -0.017 0.000 0.905 67 T HN 0.543 nan 8.240 nan 0.000 0.490 68 H N -0.880 118.209 119.070 0.033 0.000 2.638 68 H HA 0.885 5.447 4.556 0.011 0.000 0.303 68 H C 1.453 176.835 175.328 0.090 0.000 1.034 68 H CA -0.569 55.520 56.048 0.068 0.000 1.225 68 H CB 0.793 30.607 29.762 0.086 0.000 1.394 68 H HN 0.410 nan 8.280 nan 0.000 0.477 69 A N 1.864 124.713 122.820 0.048 0.000 2.032 69 A HA -0.078 4.249 4.320 0.011 0.000 0.221 69 A C 1.862 179.420 177.584 -0.043 0.000 1.165 69 A CA 1.683 53.699 52.037 -0.035 0.000 0.645 69 A CB -0.654 18.267 19.000 -0.130 0.000 0.807 69 A HN 0.844 nan 8.150 nan 0.000 0.453 70 F N 1.355 121.279 119.950 -0.044 0.000 2.604 70 F HA -0.116 4.417 4.527 0.010 0.000 0.298 70 F C 2.547 178.333 175.800 -0.023 0.000 1.131 70 F CA 1.270 59.247 58.000 -0.039 0.000 1.457 70 F CB 0.047 39.053 39.000 0.010 0.000 1.095 70 F HN 0.348 nan 8.300 nan 0.000 0.574 71 S N 0.065 115.854 115.700 0.147 0.000 2.399 71 S HA -0.238 4.238 4.470 0.011 0.000 0.231 71 S C 2.012 176.619 174.600 0.012 0.000 1.022 71 S CA 0.979 59.254 58.200 0.125 0.000 0.983 71 S CB -1.002 62.300 63.200 0.170 0.000 0.803 71 S HN 0.453 nan 8.310 nan 0.000 0.480 72 L N 1.139 122.275 121.223 -0.145 0.000 2.456 72 L HA -0.173 4.173 4.340 0.011 0.000 0.225 72 L C 2.817 179.525 176.870 -0.271 0.000 1.142 72 L CA 0.840 55.492 54.840 -0.313 0.000 0.796 72 L CB -0.756 41.027 42.059 -0.461 0.000 0.920 72 L HN 0.498 nan 8.230 nan 0.000 0.446 73 A N 0.019 122.670 122.820 -0.282 0.000 2.019 73 A HA -0.123 4.204 4.320 0.011 0.000 0.219 73 A C 2.385 179.911 177.584 -0.097 0.000 1.164 73 A CA 1.411 53.286 52.037 -0.270 0.000 0.644 73 A CB -0.915 17.948 19.000 -0.227 0.000 0.805 73 A HN 0.461 nan 8.150 nan 0.000 0.449 74 G N 0.188 108.966 108.800 -0.036 0.000 2.503 74 G HA2 -0.260 3.706 3.960 0.011 0.000 0.221 74 G HA3 -0.260 3.706 3.960 0.011 0.000 0.221 74 G C 1.429 176.335 174.900 0.012 0.000 1.131 74 G CA 1.312 46.420 45.100 0.013 0.000 0.756 74 G HN 0.573 nan 8.290 nan 0.000 0.572 75 L N 0.626 121.832 121.223 -0.029 0.000 2.127 75 L HA -0.005 4.342 4.340 0.011 0.000 0.211 75 L C 2.731 179.609 176.870 0.014 0.000 1.089 75 L CA 2.634 57.467 54.840 -0.012 0.000 0.757 75 L CB -0.956 41.065 42.059 -0.064 0.000 0.899 75 L HN 0.214 nan 8.230 nan 0.000 0.434 76 T N -1.316 113.234 114.554 -0.007 0.000 2.857 76 T HA -0.143 4.214 4.350 0.011 0.000 0.266 76 T C 1.715 176.464 174.700 0.082 0.000 1.048 76 T CA 1.620 63.739 62.100 0.033 0.000 1.139 76 T CB -0.063 68.808 68.868 0.004 0.000 0.874 76 T HN 0.524 nan 8.240 nan 0.000 0.455 77 E N 0.419 120.652 120.200 0.055 0.000 2.107 77 E HA 0.093 4.449 4.350 0.011 0.000 0.191 77 E C 2.438 179.091 176.600 0.090 0.000 0.982 77 E CA 0.853 57.290 56.400 0.063 0.000 0.809 77 E CB -0.170 29.554 29.700 0.039 0.000 0.756 77 E HN 0.517 nan 8.360 nan 0.000 0.459 78 A N 0.948 123.822 122.820 0.090 0.000 1.858 78 A HA -0.197 4.130 4.320 0.011 0.000 0.216 78 A C 2.469 180.085 177.584 0.054 0.000 1.190 78 A CA 2.172 54.275 52.037 0.110 0.000 0.617 78 A CB -1.131 17.968 19.000 0.166 0.000 0.827 78 A HN 0.396 nan 8.150 nan 0.000 0.443 79 T N -4.043 110.562 114.554 0.085 0.000 3.023 79 T HA -0.037 4.319 4.350 0.011 0.000 0.266 79 T C 1.653 176.378 174.700 0.041 0.000 1.093 79 T CA 1.172 63.313 62.100 0.069 0.000 1.129 79 T CB -0.460 68.458 68.868 0.083 0.000 0.899 79 T HN 0.258 nan 8.240 nan 0.000 0.491 80 F N 2.281 122.209 119.950 -0.036 0.000 2.134 80 F HA 0.014 4.546 4.527 0.008 0.000 0.299 80 F C 2.419 178.155 175.800 -0.106 0.000 1.097 80 F CA 1.658 59.629 58.000 -0.048 0.000 1.264 80 F CB -0.244 38.735 39.000 -0.037 0.000 1.001 80 F HN 0.160 nan 8.300 nan 0.000 0.479 81 E N 0.407 120.599 120.200 -0.014 0.000 2.086 81 E HA -0.239 4.118 4.350 0.011 0.000 0.200 81 E C 2.261 178.642 176.600 -0.366 0.000 1.012 81 E CA 2.356 58.602 56.400 -0.256 0.000 0.812 81 E CB -0.683 28.688 29.700 -0.548 0.000 0.743 81 E HN 0.360 nan 8.360 nan 0.000 0.453 82 V N -1.081 118.625 119.914 -0.345 0.000 2.427 82 V HA -0.189 3.938 4.120 0.011 0.000 0.248 82 V C 2.040 178.145 176.094 0.019 0.000 1.051 82 V CA 2.014 64.259 62.300 -0.092 0.000 1.048 82 V CB -0.591 31.363 31.823 0.218 0.000 0.666 82 V HN 0.124 nan 8.190 nan 0.000 0.456 83 K N 0.829 121.161 120.400 -0.113 0.000 2.057 83 K HA -0.183 4.143 4.320 0.011 0.000 0.207 83 K C 2.370 178.851 176.600 -0.199 0.000 1.049 83 K CA 1.861 58.051 56.287 -0.162 0.000 0.931 83 K CB -0.353 31.886 32.500 -0.435 0.000 0.714 83 K HN 0.562 nan 8.250 nan 0.000 0.440 84 K N 1.179 121.381 120.400 -0.330 0.000 2.032 84 K HA -0.189 4.138 4.320 0.011 0.000 0.209 84 K C 2.071 178.595 176.600 -0.127 0.000 1.048 84 K CA 1.295 57.450 56.287 -0.220 0.000 0.927 84 K CB 0.076 32.498 32.500 -0.130 0.000 0.712 84 K HN -0.004 nan 8.250 nan 0.000 0.441 85 R N -0.116 120.294 120.500 -0.150 0.000 2.081 85 R HA -0.152 4.194 4.340 0.011 0.000 0.235 85 R C 2.156 178.328 176.300 -0.213 0.000 1.131 85 R CA 1.637 57.616 56.100 -0.203 0.000 0.960 85 R CB -0.893 29.231 30.300 -0.294 0.000 0.856 85 R HN 0.439 nan 8.270 nan 0.000 0.436 86 W N 0.937 122.158 121.300 -0.131 0.000 2.379 86 W HA -0.082 4.588 4.660 0.018 0.000 0.307 86 W C 2.645 179.115 176.519 -0.081 0.000 1.200 86 W CA 1.186 58.464 57.345 -0.111 0.000 1.297 86 W CB -0.522 28.855 29.460 -0.140 0.000 1.140 86 W HN 0.160 nan 8.180 nan 0.000 0.507 87 A N 0.027 122.920 122.820 0.121 0.000 1.902 87 A HA -0.253 4.074 4.320 0.011 0.000 0.217 87 A C 1.836 179.432 177.584 0.020 0.000 1.181 87 A CA 1.951 54.012 52.037 0.040 0.000 0.623 87 A CB -0.962 18.001 19.000 -0.062 0.000 0.818 87 A HN 0.398 nan 8.150 nan 0.000 0.443 88 E N -0.532 119.659 120.200 -0.015 0.000 2.058 88 E HA -0.273 4.084 4.350 0.011 0.000 0.194 88 E C 2.054 178.651 176.600 -0.004 0.000 0.997 88 E CA 1.710 58.098 56.400 -0.021 0.000 0.801 88 E CB -0.050 29.623 29.700 -0.044 0.000 0.746 88 E HN 0.463 nan 8.360 nan 0.000 0.450 89 K N 0.488 120.885 120.400 -0.006 0.000 2.025 89 K HA -0.080 4.247 4.320 0.011 0.000 0.207 89 K C 2.030 178.663 176.600 0.055 0.000 1.049 89 K CA 1.050 57.340 56.287 0.004 0.000 0.933 89 K CB -0.296 32.184 32.500 -0.034 0.000 0.714 89 K HN 0.123 nan 8.250 nan 0.000 0.438 90 L N 0.340 121.625 121.223 0.104 0.000 2.083 90 L HA -0.115 4.232 4.340 0.011 0.000 0.209 90 L C 2.465 179.381 176.870 0.075 0.000 1.083 90 L CA 1.298 56.209 54.840 0.117 0.000 0.752 90 L CB -0.304 41.846 42.059 0.152 0.000 0.899 90 L HN 0.149 nan 8.230 nan 0.000 0.433 91 R N -0.211 120.324 120.500 0.059 0.000 2.120 91 R HA -0.108 4.239 4.340 0.011 0.000 0.234 91 R C 2.306 178.628 176.300 0.037 0.000 1.123 91 R CA 1.135 57.264 56.100 0.047 0.000 0.975 91 R CB -0.671 29.653 30.300 0.040 0.000 0.866 91 R HN 0.443 nan 8.270 nan 0.000 0.446 92 G N 1.805 110.623 108.800 0.030 0.000 2.448 92 G HA2 -0.183 3.783 3.960 0.011 0.000 0.219 92 G HA3 -0.183 3.783 3.960 0.011 0.000 0.219 92 G C 1.302 176.215 174.900 0.023 0.000 1.127 92 G CA 0.632 45.744 45.100 0.021 0.000 0.766 92 G HN 0.461 nan 8.290 nan 0.000 0.552 93 I N -3.618 116.971 120.570 0.031 0.000 3.816 93 I HA 0.621 4.798 4.170 0.011 0.000 0.334 93 I C 1.160 177.297 176.117 0.035 0.000 1.551 93 I CA 0.034 61.351 61.300 0.030 0.000 1.153 93 I CB 0.285 38.303 38.000 0.031 0.000 1.197 93 I HN 0.103 nan 8.210 nan 0.000 0.439 94 G N 0.995 109.816 108.800 0.036 0.000 2.157 94 G HA2 -0.198 3.768 3.960 0.011 0.000 0.239 94 G HA3 -0.198 3.768 3.960 0.011 0.000 0.239 94 G C 0.048 174.973 174.900 0.042 0.000 0.982 94 G CA -0.000 45.120 45.100 0.035 0.000 0.650 94 G HN 0.317 nan 8.290 nan 0.000 0.527 95 V N 1.215 121.160 119.914 0.052 0.000 2.465 95 V HA 0.369 4.496 4.120 0.011 0.000 0.279 95 V C 0.242 176.375 176.094 0.066 0.000 1.045 95 V CA -0.629 61.707 62.300 0.059 0.000 0.938 95 V CB 1.609 33.475 31.823 0.072 0.000 0.986 95 V HN 0.194 nan 8.190 nan 0.000 0.467 96 D N 4.291 124.732 120.400 0.068 0.000 2.600 96 D HA 0.339 4.986 4.640 0.011 0.000 0.226 96 D C 0.390 176.759 176.300 0.115 0.000 1.119 96 D CA 0.341 54.394 54.000 0.089 0.000 1.051 96 D CB 0.406 41.253 40.800 0.078 0.000 1.106 96 D HN 0.695 nan 8.370 nan 0.000 0.491 97 A N 1.775 124.663 122.820 0.113 0.000 2.274 97 A HA 0.542 4.868 4.320 0.011 0.000 0.309 97 A C -0.789 176.884 177.584 0.149 0.000 1.226 97 A CA -0.594 51.510 52.037 0.112 0.000 0.853 97 A CB 0.368 19.415 19.000 0.078 0.000 1.146 97 A HN 0.331 nan 8.150 nan 0.000 0.518 98 F N 5.483 125.445 119.950 0.020 0.000 2.507 98 F HA 0.537 5.072 4.527 0.014 0.000 0.328 98 F C -2.289 173.513 175.800 0.003 0.000 1.136 98 F CA -2.221 55.795 58.000 0.026 0.000 0.930 98 F CB 2.689 41.717 39.000 0.046 0.000 1.166 98 F HN 0.381 nan 8.300 nan 0.000 0.436 99 P HA 0.271 nan 4.420 nan 0.000 0.281 99 P C -1.275 176.032 177.300 0.012 0.000 1.252 99 P CA -0.052 62.926 63.100 -0.203 0.000 0.778 99 P CB 1.688 33.084 31.700 -0.506 0.000 0.895 100 L N 2.428 123.700 121.223 0.082 0.000 2.365 100 L HA 0.407 4.754 4.340 0.011 0.000 0.273 100 L C 0.589 177.570 176.870 0.184 0.000 1.000 100 L CA -0.799 54.167 54.840 0.209 0.000 0.819 100 L CB 2.480 44.661 42.059 0.203 0.000 1.284 100 L HN 0.348 nan 8.230 nan 0.000 0.418 101 Q N 2.224 122.187 119.800 0.271 0.000 2.349 101 Q HA 0.126 4.472 4.340 0.011 0.000 0.254 101 Q C 0.484 176.574 176.000 0.150 0.000 0.980 101 Q CA -0.412 55.548 55.803 0.261 0.000 0.924 101 Q CB 1.430 30.338 28.738 0.283 0.000 1.209 101 Q HN 0.652 nan 8.270 nan 0.000 0.445 102 L N 5.021 126.312 121.223 0.113 0.000 2.083 102 L HA -0.090 4.256 4.340 0.011 0.000 0.209 102 L C 1.965 178.858 176.870 0.039 0.000 1.083 102 L CA 2.374 57.251 54.840 0.063 0.000 0.752 102 L CB -0.397 41.697 42.059 0.059 0.000 0.899 102 L HN 0.840 nan 8.230 nan 0.000 0.433 103 A N -0.899 121.956 122.820 0.058 0.000 2.125 103 A HA -0.005 4.322 4.320 0.011 0.000 0.219 103 A C 2.225 179.866 177.584 0.095 0.000 1.156 103 A CA 1.358 53.432 52.037 0.063 0.000 0.671 103 A CB -0.816 18.219 19.000 0.059 0.000 0.794 103 A HN 0.505 nan 8.150 nan 0.000 0.459 104 A N -1.631 121.240 122.820 0.086 0.000 2.238 104 A HA 0.408 4.734 4.320 0.011 0.000 0.210 104 A C 1.770 179.387 177.584 0.054 0.000 1.179 104 A CA 0.758 52.841 52.037 0.077 0.000 0.827 104 A CB -0.177 18.873 19.000 0.084 0.000 0.856 104 A HN 0.475 nan 8.150 nan 0.000 0.488 105 M N -2.131 117.494 119.600 0.042 0.000 2.296 105 M HA 0.210 4.697 4.480 0.011 0.000 0.291 105 M C -0.604 175.690 176.300 -0.010 0.000 1.013 105 M CA 0.285 55.596 55.300 0.020 0.000 1.089 105 M CB 0.913 33.530 32.600 0.027 0.000 1.677 105 M HN 0.253 nan 8.290 nan 0.000 0.584 106 C N 1.073 120.358 119.300 -0.024 0.000 2.783 106 C HA 0.726 5.192 4.460 0.011 0.000 0.312 106 C C 0.436 175.387 174.990 -0.065 0.000 1.182 106 C CA -0.694 58.278 59.018 -0.077 0.000 1.432 106 C CB 1.821 29.468 27.740 -0.156 0.000 1.933 106 C HN 0.533 nan 8.230 nan 0.000 0.473 107 T N 0.291 114.801 114.554 -0.074 0.000 2.907 107 T HA 0.801 5.157 4.350 0.011 0.000 0.290 107 T C -0.999 173.644 174.700 -0.094 0.000 1.066 107 T CA -0.729 61.349 62.100 -0.037 0.000 1.012 107 T CB 0.926 69.806 68.868 0.021 0.000 1.184 107 T HN 0.483 nan 8.240 nan 0.000 0.522 108 L N 1.130 122.321 121.223 -0.054 0.000 2.295 108 L HA 0.731 5.078 4.340 0.011 0.000 0.285 108 L C 0.072 176.905 176.870 -0.062 0.000 1.035 108 L CA -0.826 53.959 54.840 -0.091 0.000 0.806 108 L CB 1.388 43.379 42.059 -0.112 0.000 1.214 108 L HN 0.698 nan 8.230 nan 0.000 0.426 109 R N 2.834 123.287 120.500 -0.078 0.000 2.521 109 R HA 0.301 4.647 4.340 0.011 0.000 0.295 109 R C -0.462 175.798 176.300 -0.067 0.000 1.183 109 R CA -0.474 55.585 56.100 -0.068 0.000 0.957 109 R CB 0.225 30.488 30.300 -0.060 0.000 1.171 109 R HN 0.626 nan 8.270 nan 0.000 0.494 110 N N 3.273 121.935 118.700 -0.064 0.000 2.721 110 N HA -0.226 4.521 4.740 0.011 0.000 0.249 110 N C 0.753 176.211 175.510 -0.087 0.000 1.072 110 N CA 1.679 54.695 53.050 -0.056 0.000 0.710 110 N CB -0.822 37.644 38.487 -0.037 0.000 0.993 110 N HN 1.054 nan 8.380 nan 0.000 0.547 111 G N -1.368 107.350 108.800 -0.137 0.000 2.304 111 G HA2 -0.350 3.616 3.960 0.011 0.000 0.252 111 G HA3 -0.350 3.616 3.960 0.011 0.000 0.252 111 G C 0.273 175.118 174.900 -0.092 0.000 1.014 111 G CA 0.324 45.324 45.100 -0.168 0.000 0.619 111 G HN 0.481 nan 8.290 nan 0.000 0.525 112 I N 4.400 124.930 120.570 -0.067 0.000 2.436 112 I HA 0.249 4.426 4.170 0.011 0.000 0.289 112 I C -1.530 174.548 176.117 -0.064 0.000 1.083 112 I CA -1.856 59.419 61.300 -0.041 0.000 1.372 112 I CB 0.798 38.774 38.000 -0.039 0.000 1.408 112 I HN -0.013 nan 8.210 nan 0.000 0.516 113 P HA -0.005 nan 4.420 nan 0.000 0.267 113 P C -1.143 176.090 177.300 -0.111 0.000 1.205 113 P CA -0.049 62.953 63.100 -0.163 0.000 0.765 113 P CB 0.626 32.201 31.700 -0.208 0.000 0.828 114 Q N 2.280 122.008 119.800 -0.120 0.000 2.341 114 Q HA 0.328 4.675 4.340 0.011 0.000 0.268 114 Q C -0.392 175.560 176.000 -0.080 0.000 1.013 114 Q CA -1.168 54.586 55.803 -0.081 0.000 0.798 114 Q CB 2.156 30.853 28.738 -0.067 0.000 1.253 114 Q HN 0.381 nan 8.270 nan 0.000 0.457 115 L N 3.258 124.442 121.223 -0.065 0.000 2.410 115 L HA 0.124 4.470 4.340 0.011 0.000 0.273 115 L C 0.760 177.604 176.870 -0.043 0.000 1.152 115 L CA 0.930 55.738 54.840 -0.054 0.000 0.855 115 L CB 0.238 42.268 42.059 -0.048 0.000 1.129 115 L HN 0.534 nan 8.230 nan 0.000 0.463 116 R N 2.085 122.565 120.500 -0.034 0.000 2.538 116 R HA 0.216 4.563 4.340 0.011 0.000 0.372 116 R C -0.405 175.884 176.300 -0.018 0.000 0.950 116 R CA -0.063 56.020 56.100 -0.028 0.000 1.168 116 R CB 0.709 30.993 30.300 -0.028 0.000 1.542 116 R HN 0.610 nan 8.270 nan 0.000 0.536 117 S N 0.296 115.987 115.700 -0.015 0.000 2.532 117 S HA 0.248 4.724 4.470 0.011 0.000 0.299 117 S C 0.535 175.128 174.600 -0.011 0.000 1.105 117 S CA -0.514 57.683 58.200 -0.006 0.000 1.018 117 S CB 1.717 64.922 63.200 0.008 0.000 1.021 117 S HN 0.140 nan 8.310 nan 0.000 0.483 118 E N 2.837 123.029 120.200 -0.013 0.000 2.478 118 E HA -0.047 4.310 4.350 0.011 0.000 0.198 118 E C 1.497 178.083 176.600 -0.023 0.000 1.046 118 E CA 0.434 56.822 56.400 -0.021 0.000 0.870 118 E CB 0.046 29.733 29.700 -0.021 0.000 0.818 118 E HN 0.520 nan 8.360 nan 0.000 0.527 119 V N 1.235 121.144 119.914 -0.009 0.000 2.358 119 V HA -0.249 3.878 4.120 0.011 0.000 0.246 119 V C 2.215 178.300 176.094 -0.014 0.000 1.047 119 V CA 1.221 63.516 62.300 -0.008 0.000 1.035 119 V CB -0.373 31.458 31.823 0.014 0.000 0.658 119 V HN 0.264 nan 8.190 nan 0.000 0.452 120 L N 0.712 121.937 121.223 0.002 0.000 1.990 120 L HA -0.229 4.118 4.340 0.011 0.000 0.213 120 L C 2.585 179.451 176.870 -0.007 0.000 1.072 120 L CA 2.483 57.329 54.840 0.011 0.000 0.755 120 L CB -0.793 41.276 42.059 0.015 0.000 0.889 120 L HN 0.279 nan 8.230 nan 0.000 0.432 121 R N -0.160 120.323 120.500 -0.029 0.000 2.083 121 R HA -0.182 4.165 4.340 0.011 0.000 0.237 121 R C 1.948 178.189 176.300 -0.098 0.000 1.137 121 R CA 2.057 58.130 56.100 -0.045 0.000 0.951 121 R CB -0.861 29.409 30.300 -0.051 0.000 0.851 121 R HN 0.470 nan 8.270 nan 0.000 0.434 122 D N -0.648 119.669 120.400 -0.138 0.000 2.092 122 D HA -0.143 4.503 4.640 0.011 0.000 0.193 122 D C 1.917 177.967 176.300 -0.416 0.000 0.994 122 D CA 1.809 55.630 54.000 -0.300 0.000 0.828 122 D CB -0.276 40.413 40.800 -0.186 0.000 0.963 122 D HN 0.073 nan 8.370 nan 0.000 0.450 123 V N 0.647 120.472 119.914 -0.147 0.000 2.282 123 V HA -0.264 3.862 4.120 0.011 0.000 0.249 123 V C 2.564 178.637 176.094 -0.034 0.000 1.057 123 V CA 1.386 63.660 62.300 -0.044 0.000 1.032 123 V CB -0.554 31.254 31.823 -0.026 0.000 0.645 123 V HN 0.238 nan 8.190 nan 0.000 0.447 124 L N -0.310 120.898 121.223 -0.025 0.000 2.046 124 L HA -0.197 4.150 4.340 0.011 0.000 0.208 124 L C 2.349 179.202 176.870 -0.029 0.000 1.077 124 L CA 1.669 56.521 54.840 0.020 0.000 0.747 124 L CB -0.755 41.368 42.059 0.107 0.000 0.896 124 L HN 0.316 nan 8.230 nan 0.000 0.432 125 D N -1.154 119.172 120.400 -0.122 0.000 2.221 125 D HA -0.176 4.471 4.640 0.011 0.000 0.204 125 D C 2.030 178.265 176.300 -0.108 0.000 0.982 125 D CA 1.077 54.988 54.000 -0.149 0.000 0.857 125 D CB -0.170 40.491 40.800 -0.232 0.000 0.934 125 D HN 0.347 nan 8.370 nan 0.000 0.475 126 H N -0.824 118.237 119.070 -0.015 0.000 2.547 126 H HA 0.204 4.766 4.556 0.011 0.000 0.272 126 H C 1.682 177.000 175.328 -0.017 0.000 0.989 126 H CA 1.012 57.045 56.048 -0.024 0.000 1.214 126 H CB 0.220 29.954 29.762 -0.046 0.000 1.389 126 H HN 0.230 nan 8.280 nan 0.000 0.577 127 G N -0.204 108.644 108.800 0.081 0.000 2.141 127 G HA2 -0.170 3.797 3.960 0.011 0.000 0.231 127 G HA3 -0.170 3.797 3.960 0.011 0.000 0.231 127 G C 0.450 175.377 174.900 0.045 0.000 0.984 127 G CA 0.256 45.382 45.100 0.043 0.000 0.660 127 G HN 0.730 nan 8.290 nan 0.000 0.525 128 A N -0.695 122.162 122.820 0.062 0.000 2.252 128 A HA 0.881 5.208 4.320 0.011 0.000 0.305 128 A C -0.019 177.598 177.584 0.056 0.000 1.097 128 A CA -0.192 51.886 52.037 0.069 0.000 0.849 128 A CB 1.209 20.258 19.000 0.082 0.000 1.142 128 A HN 1.490 nan 8.150 nan 0.000 0.499 129 L N 1.505 122.770 121.223 0.071 0.000 2.301 129 L HA 0.503 4.850 4.340 0.011 0.000 0.278 129 L C -2.548 174.367 176.870 0.074 0.000 1.022 129 L CA -1.867 52.999 54.840 0.044 0.000 0.854 129 L CB 1.269 43.341 42.059 0.022 0.000 1.226 129 L HN 0.273 nan 8.230 nan 0.000 0.429 130 P HA 0.100 nan 4.420 nan 0.000 0.267 130 P C -1.049 176.264 177.300 0.022 0.000 1.205 130 P CA 0.018 63.172 63.100 0.090 0.000 0.765 130 P CB 0.937 32.689 31.700 0.087 0.000 0.828 131 V N 5.661 125.581 119.914 0.011 0.000 2.347 131 V HA 0.353 4.480 4.120 0.011 0.000 0.280 131 V C 0.427 176.477 176.094 -0.073 0.000 1.021 131 V CA -0.220 62.036 62.300 -0.072 0.000 0.847 131 V CB 0.703 32.483 31.823 -0.072 0.000 0.990 131 V HN 0.403 nan 8.190 nan 0.000 0.444 132 L N 3.689 124.858 121.223 -0.090 0.000 2.235 132 L HA 1.069 5.416 4.340 0.011 0.000 0.260 132 L C 0.057 176.894 176.870 -0.055 0.000 1.025 132 L CA -0.771 54.042 54.840 -0.045 0.000 0.836 132 L CB 2.119 44.172 42.059 -0.010 0.000 1.395 132 L HN 0.726 nan 8.230 nan 0.000 0.443 133 A N -0.737 122.083 122.820 0.000 0.000 2.540 133 A HA 0.690 5.016 4.320 0.011 0.000 0.291 133 A C -0.532 177.099 177.584 0.078 0.000 1.083 133 A CA 0.029 52.081 52.037 0.025 0.000 0.650 133 A CB 0.544 19.564 19.000 0.034 0.000 1.292 133 A HN 0.747 nan 8.150 nan 0.000 0.435 134 G N -0.875 107.971 108.800 0.076 0.000 2.631 134 G HA2 0.487 4.454 3.960 0.011 0.000 0.271 134 G HA3 0.487 4.454 3.960 0.011 0.000 0.271 134 G C -0.608 174.373 174.900 0.134 0.000 1.302 134 G CA 0.821 45.995 45.100 0.124 0.000 1.002 134 G HN 0.869 nan 8.290 nan 0.000 0.519 135 D N -2.844 117.651 120.400 0.157 0.000 2.808 135 D HA 0.422 5.069 4.640 0.011 0.000 0.294 135 D C -0.876 175.463 176.300 0.064 0.000 1.278 135 D CA -0.034 54.025 54.000 0.097 0.000 0.756 135 D CB 1.229 42.084 40.800 0.092 0.000 1.271 135 D HN 0.633 nan 8.370 nan 0.000 0.425 136 A N 1.517 124.318 122.820 -0.030 0.000 2.269 136 A HA 0.652 4.979 4.320 0.011 0.000 0.302 136 A C -0.437 177.050 177.584 -0.162 0.000 1.266 136 A CA -0.261 51.701 52.037 -0.124 0.000 0.894 136 A CB 0.077 18.925 19.000 -0.253 0.000 1.147 136 A HN 0.358 nan 8.150 nan 0.000 0.537 137 L N 2.267 123.428 121.223 -0.103 0.000 2.334 137 L HA 0.500 4.846 4.340 0.011 0.000 0.276 137 L C -0.713 176.114 176.870 -0.071 0.000 1.014 137 L CA -0.548 54.239 54.840 -0.089 0.000 0.815 137 L CB 1.602 43.587 42.059 -0.124 0.000 1.268 137 L HN 0.655 nan 8.230 nan 0.000 0.428 138 F N 1.272 121.235 119.950 0.020 0.000 2.399 138 F HA 0.107 4.641 4.527 0.011 0.000 0.342 138 F C 0.824 176.689 175.800 0.109 0.000 1.106 138 F CA -0.270 57.769 58.000 0.065 0.000 1.196 138 F CB 0.818 39.838 39.000 0.034 0.000 1.163 138 F HN 0.548 nan 8.300 nan 0.000 0.547 139 D N 1.528 122.170 120.400 0.403 0.000 2.539 139 D HA 0.050 4.696 4.640 0.011 0.000 0.276 139 D C 0.857 177.257 176.300 0.168 0.000 1.206 139 D CA -0.466 53.700 54.000 0.276 0.000 1.081 139 D CB 0.185 41.220 40.800 0.392 0.000 1.142 139 D HN 0.591 nan 8.370 nan 0.000 0.595 140 E N -0.741 119.458 120.200 -0.001 0.000 2.418 140 E HA -0.197 4.159 4.350 0.011 0.000 0.197 140 E C 0.589 177.066 176.600 -0.204 0.000 1.026 140 E CA 0.950 57.260 56.400 -0.151 0.000 0.862 140 E CB -0.454 29.084 29.700 -0.270 0.000 0.799 140 E HN 0.524 nan 8.360 nan 0.000 0.518 141 H N -0.121 119.040 119.070 0.151 0.000 2.586 141 H HA 0.266 4.828 4.556 0.011 0.000 0.273 141 H C 1.162 176.587 175.328 0.162 0.000 0.997 141 H CA 0.560 56.690 56.048 0.136 0.000 1.177 141 H CB 1.174 31.020 29.762 0.139 0.000 1.471 141 H HN 0.428 nan 8.280 nan 0.000 0.538 142 G N 1.578 110.556 108.800 0.296 0.000 2.176 142 G HA2 -0.284 3.682 3.960 0.011 0.000 0.253 142 G HA3 -0.284 3.682 3.960 0.011 0.000 0.253 142 G C 0.435 175.607 174.900 0.453 0.000 0.979 142 G CA 0.342 45.668 45.100 0.377 0.000 0.641 142 G HN 0.428 nan 8.290 nan 0.000 0.530 143 K N 0.624 121.211 120.400 0.312 0.000 2.205 143 K HA 0.645 4.972 4.320 0.011 0.000 0.279 143 K C 0.556 177.098 176.600 -0.098 0.000 1.027 143 K CA -0.824 55.506 56.287 0.072 0.000 0.932 143 K CB 0.365 32.844 32.500 -0.035 0.000 1.032 143 K HN 0.182 nan 8.250 nan 0.000 0.466 144 L N 4.336 125.336 121.223 -0.372 0.000 2.371 144 L HA 0.305 4.651 4.340 0.011 0.000 0.272 144 L C -0.820 175.751 176.870 -0.498 0.000 1.124 144 L CA -0.437 54.102 54.840 -0.501 0.000 0.816 144 L CB 0.502 42.147 42.059 -0.690 0.000 1.129 144 L HN 0.632 nan 8.230 nan 0.000 0.448 145 W N 1.300 122.494 121.300 -0.176 0.000 2.819 145 W HA 0.640 5.306 4.660 0.011 0.000 0.337 145 W C -0.334 176.143 176.519 -0.070 0.000 1.077 145 W CA -0.649 56.646 57.345 -0.084 0.000 1.226 145 W CB 1.710 31.168 29.460 -0.004 0.000 1.419 145 W HN 0.424 nan 8.180 nan 0.000 0.502 146 A N 3.068 125.996 122.820 0.180 0.000 2.409 146 A HA 0.502 4.828 4.320 0.011 0.000 0.267 146 A C -1.492 176.214 177.584 0.204 0.000 1.127 146 A CA -0.026 52.072 52.037 0.101 0.000 0.795 146 A CB -0.121 18.884 19.000 0.009 0.000 1.061 146 A HN 0.570 nan 8.150 nan 0.000 0.502 147 F N 3.369 123.323 119.950 0.007 0.000 2.434 147 F HA 0.446 4.979 4.527 0.010 0.000 0.355 147 F C 0.512 176.303 175.800 -0.015 0.000 1.115 147 F CA -0.250 57.753 58.000 0.004 0.000 1.010 147 F CB 1.427 40.430 39.000 0.005 0.000 1.234 147 F HN 0.531 nan 8.300 nan 0.000 0.439 148 S N 2.921 118.412 115.700 -0.349 0.000 2.568 148 S HA 0.083 4.559 4.470 0.011 0.000 0.282 148 S C 1.431 175.856 174.600 -0.292 0.000 1.338 148 S CA 0.240 58.284 58.200 -0.261 0.000 1.045 148 S CB 0.785 63.847 63.200 -0.230 0.000 0.873 148 S HN 0.873 nan 8.310 nan 0.000 0.516 149 S N 3.158 118.785 115.700 -0.122 0.000 2.402 149 S HA -0.215 4.262 4.470 0.011 0.000 0.233 149 S C 1.158 175.688 174.600 -0.117 0.000 1.030 149 S CA 1.927 60.084 58.200 -0.073 0.000 1.003 149 S CB -0.901 62.284 63.200 -0.025 0.000 0.813 149 S HN 0.850 nan 8.310 nan 0.000 0.477 150 D N 1.595 121.908 120.400 -0.144 0.000 2.190 150 D HA -0.083 4.564 4.640 0.011 0.000 0.200 150 D C 2.162 178.354 176.300 -0.179 0.000 0.992 150 D CA 1.227 55.142 54.000 -0.142 0.000 0.854 150 D CB -0.117 40.608 40.800 -0.125 0.000 0.936 150 D HN 0.502 nan 8.370 nan 0.000 0.462 151 R N -0.194 120.111 120.500 -0.324 0.000 2.300 151 R HA 0.097 4.443 4.340 0.011 0.000 0.199 151 R C 1.822 178.081 176.300 -0.069 0.000 0.920 151 R CA -0.043 55.859 56.100 -0.329 0.000 1.046 151 R CB 0.316 30.165 30.300 -0.752 0.000 0.984 151 R HN 0.115 nan 8.270 nan 0.000 0.493 152 V N 1.952 121.867 119.914 0.001 0.000 2.324 152 V HA -0.192 3.934 4.120 0.011 0.000 0.250 152 V C -0.819 175.324 176.094 0.081 0.000 1.060 152 V CA 1.922 64.318 62.300 0.160 0.000 1.042 152 V CB -1.152 30.729 31.823 0.097 0.000 0.650 152 V HN 0.198 nan 8.190 nan 0.000 0.450 153 P HA -0.170 nan 4.420 nan 0.000 0.217 153 P C 1.546 178.839 177.300 -0.012 0.000 1.148 153 P CA 1.347 64.440 63.100 -0.011 0.000 0.828 153 P CB -0.060 31.623 31.700 -0.028 0.000 0.783 154 E N -0.772 119.439 120.200 0.018 0.000 2.160 154 E HA -0.130 4.227 4.350 0.011 0.000 0.195 154 E C 1.843 178.452 176.600 0.015 0.000 0.991 154 E CA 0.897 57.310 56.400 0.022 0.000 0.810 154 E CB -0.536 29.206 29.700 0.070 0.000 0.742 154 E HN 0.092 nan 8.360 nan 0.000 0.466 155 V N 1.273 121.211 119.914 0.040 0.000 2.515 155 V HA -0.211 3.916 4.120 0.011 0.000 0.250 155 V C 2.063 178.126 176.094 -0.053 0.000 1.058 155 V CA 1.262 63.562 62.300 -0.000 0.000 1.064 155 V CB -0.297 31.538 31.823 0.020 0.000 0.675 155 V HN 0.300 nan 8.190 nan 0.000 0.461 156 L N -0.946 120.229 121.223 -0.080 0.000 2.376 156 L HA -0.086 4.260 4.340 0.011 0.000 0.219 156 L C 2.256 179.021 176.870 -0.174 0.000 1.133 156 L CA 0.841 55.580 54.840 -0.169 0.000 0.816 156 L CB -0.501 41.417 42.059 -0.234 0.000 0.933 156 L HN 0.319 nan 8.230 nan 0.000 0.449 157 L N 0.652 121.807 121.223 -0.113 0.000 2.012 157 L HA -0.136 4.210 4.340 0.011 0.000 0.210 157 L C -0.046 176.766 176.870 -0.097 0.000 1.073 157 L CA 1.353 56.132 54.840 -0.100 0.000 0.748 157 L CB -1.747 40.272 42.059 -0.066 0.000 0.891 157 L HN 0.297 nan 8.230 nan 0.000 0.431 158 P HA -0.113 nan 4.420 nan 0.000 0.245 158 P C 1.364 178.613 177.300 -0.085 0.000 1.212 158 P CA 1.104 64.160 63.100 -0.073 0.000 0.774 158 P CB 0.276 31.941 31.700 -0.059 0.000 0.999 159 M N -0.758 118.771 119.600 -0.118 0.000 2.730 159 M HA 0.109 4.596 4.480 0.011 0.000 0.258 159 M C -0.136 176.072 176.300 -0.154 0.000 1.279 159 M CA 0.568 55.792 55.300 -0.127 0.000 1.183 159 M CB 0.744 33.258 32.600 -0.143 0.000 1.291 159 M HN -0.379 nan 8.290 nan 0.000 0.518 160 V N 3.573 123.355 119.914 -0.221 0.000 2.408 160 V HA 0.141 4.267 4.120 0.011 0.000 0.267 160 V C -0.124 175.902 176.094 -0.113 0.000 1.047 160 V CA -0.436 61.711 62.300 -0.254 0.000 0.937 160 V CB 0.693 32.241 31.823 -0.458 0.000 0.999 160 V HN 0.247 nan 8.190 nan 0.000 0.472 161 E N 3.358 123.528 120.200 -0.051 0.000 2.343 161 E HA 0.532 4.889 4.350 0.011 0.000 0.269 161 E C 0.780 177.388 176.600 0.013 0.000 1.047 161 E CA 0.816 57.206 56.400 -0.016 0.000 0.874 161 E CB 1.423 31.121 29.700 -0.004 0.000 1.033 161 E HN 0.974 nan 8.360 nan 0.000 0.409 162 G N 2.858 111.663 108.800 0.009 0.000 2.593 162 G HA2 -0.304 3.663 3.960 0.011 0.000 0.237 162 G HA3 -0.304 3.663 3.960 0.011 0.000 0.237 162 G C -0.555 174.367 174.900 0.037 0.000 1.312 162 G CA -0.497 44.619 45.100 0.026 0.000 0.896 162 G HN 0.527 nan 8.290 nan 0.000 0.574 163 R N -0.264 120.272 120.500 0.061 0.000 2.296 163 R HA 0.405 4.751 4.340 0.011 0.000 0.323 163 R C 0.034 176.402 176.300 0.115 0.000 1.067 163 R CA -0.478 55.663 56.100 0.067 0.000 0.946 163 R CB 0.715 31.054 30.300 0.065 0.000 0.991 163 R HN 0.520 nan 8.270 nan 0.000 0.448 164 L N 3.589 124.858 121.223 0.076 0.000 2.275 164 L HA 0.339 4.686 4.340 0.011 0.000 0.288 164 L C -0.287 176.639 176.870 0.094 0.000 1.046 164 L CA -0.157 54.745 54.840 0.102 0.000 0.805 164 L CB 1.062 43.127 42.059 0.010 0.000 1.193 164 L HN 0.473 nan 8.230 nan 0.000 0.426 165 R N 4.388 124.971 120.500 0.140 0.000 2.295 165 R HA 0.667 5.014 4.340 0.011 0.000 0.324 165 R C -1.728 174.645 176.300 0.121 0.000 0.968 165 R CA -0.642 55.543 56.100 0.141 0.000 0.837 165 R CB 1.287 31.694 30.300 0.179 0.000 1.133 165 R HN 0.580 nan 8.270 nan 0.000 0.450 166 V N 5.570 125.547 119.914 0.105 0.000 2.370 166 V HA 0.344 4.471 4.120 0.011 0.000 0.283 166 V C -0.406 175.777 176.094 0.148 0.000 1.023 166 V CA -0.752 61.593 62.300 0.074 0.000 0.857 166 V CB 1.597 33.426 31.823 0.011 0.000 0.985 166 V HN 0.492 nan 8.190 nan 0.000 0.443 167 V N 3.728 123.705 119.914 0.104 0.000 2.378 167 V HA 0.412 4.539 4.120 0.011 0.000 0.288 167 V C 0.248 176.365 176.094 0.038 0.000 1.016 167 V CA -0.300 62.080 62.300 0.134 0.000 0.840 167 V CB 1.809 33.669 31.823 0.061 0.000 0.994 167 V HN 0.884 nan 8.190 nan 0.000 0.431 168 T N 6.896 121.490 114.554 0.066 0.000 2.801 168 T HA 0.545 4.902 4.350 0.011 0.000 0.306 168 T C -0.139 174.592 174.700 0.050 0.000 1.020 168 T CA -0.195 61.917 62.100 0.020 0.000 0.948 168 T CB 0.263 69.135 68.868 0.006 0.000 0.962 168 T HN 0.366 nan 8.240 nan 0.000 0.465 169 L N 3.341 124.583 121.223 0.032 0.000 2.290 169 L HA 0.600 4.946 4.340 0.011 0.000 0.284 169 L C 0.858 177.785 176.870 0.094 0.000 1.078 169 L CA -0.269 54.622 54.840 0.085 0.000 0.815 169 L CB 1.007 43.127 42.059 0.101 0.000 1.162 169 L HN 0.541 nan 8.230 nan 0.000 0.435 170 T N -0.736 113.889 114.554 0.119 0.000 2.669 170 T HA 0.242 4.598 4.350 0.011 0.000 0.283 170 T C -0.460 174.315 174.700 0.124 0.000 1.019 170 T CA -0.478 61.684 62.100 0.103 0.000 1.039 170 T CB 1.490 70.397 68.868 0.064 0.000 1.374 170 T HN 0.742 nan 8.240 nan 0.000 0.523 171 D N 0.878 121.340 120.400 0.103 0.000 2.427 171 D HA 0.252 4.899 4.640 0.011 0.000 0.224 171 D C 0.426 176.788 176.300 0.104 0.000 1.157 171 D CA -0.114 53.951 54.000 0.108 0.000 0.828 171 D CB -0.461 40.397 40.800 0.096 0.000 0.974 171 D HN 0.422 nan 8.370 nan 0.000 0.498 172 V N -3.957 116.016 119.914 0.098 0.000 3.160 172 V HA 0.433 4.560 4.120 0.011 0.000 0.310 172 V C 0.217 176.372 176.094 0.101 0.000 1.181 172 V CA -0.888 61.473 62.300 0.102 0.000 1.047 172 V CB 2.001 33.879 31.823 0.092 0.000 1.068 172 V HN -0.287 nan 8.190 nan 0.000 0.441 173 D N 0.837 121.300 120.400 0.104 0.000 2.355 173 D HA 0.435 5.081 4.640 0.011 0.000 0.218 173 D C 0.745 177.115 176.300 0.116 0.000 1.004 173 D CA 1.884 55.952 54.000 0.113 0.000 0.880 173 D CB 0.861 41.726 40.800 0.109 0.000 0.911 173 D HN 1.193 nan 8.370 nan 0.000 0.528 174 G N -0.238 108.613 108.800 0.086 0.000 2.356 174 G HA2 0.037 4.004 3.960 0.011 0.000 0.288 174 G HA3 0.037 4.004 3.960 0.011 0.000 0.288 174 G C -1.268 173.639 174.900 0.010 0.000 1.302 174 G CA -0.948 44.189 45.100 0.062 0.000 0.887 174 G HN -0.029 nan 8.290 nan 0.000 0.521 175 I N 1.728 122.282 120.570 -0.027 0.000 2.505 175 I HA 0.273 4.449 4.170 0.011 0.000 0.287 175 I C 1.116 177.225 176.117 -0.013 0.000 1.104 175 I CA -0.053 61.202 61.300 -0.075 0.000 1.387 175 I CB 0.574 38.508 38.000 -0.110 0.000 1.404 175 I HN 0.506 nan 8.210 nan 0.000 0.528 176 V N 7.294 127.216 119.914 0.014 0.000 2.461 176 V HA 0.506 4.633 4.120 0.011 0.000 0.275 176 V C 0.435 176.619 176.094 0.150 0.000 1.047 176 V CA -0.024 62.349 62.300 0.123 0.000 0.955 176 V CB 1.309 33.272 31.823 0.233 0.000 0.988 176 V HN 0.916 nan 8.190 nan 0.000 0.471 177 T N 2.160 116.785 114.554 0.119 0.000 2.938 177 T HA 0.799 5.155 4.350 0.011 0.000 0.285 177 T C 0.263 175.030 174.700 0.110 0.000 1.028 177 T CA 0.626 62.792 62.100 0.110 0.000 1.005 177 T CB 1.123 70.030 68.868 0.066 0.000 1.157 177 T HN 2.139 nan 8.240 nan 0.000 0.550 184 T N -0.646 113.958 114.554 0.084 0.000 3.071 184 T HA 0.546 4.902 4.350 0.011 0.000 0.311 184 T C -0.451 174.297 174.700 0.080 0.000 1.042 184 T CA -0.937 61.208 62.100 0.075 0.000 1.028 184 T CB 1.376 70.280 68.868 0.060 0.000 1.068 184 T HN 0.348 nan 8.240 nan 0.000 0.451 185 I N 3.719 124.336 120.570 0.079 0.000 2.395 185 I HA 0.592 4.769 4.170 0.011 0.000 0.289 185 I C -0.510 175.645 176.117 0.063 0.000 1.023 185 I CA -0.948 60.398 61.300 0.076 0.000 1.350 185 I CB 0.677 38.729 38.000 0.088 0.000 1.409 185 I HN 0.639 nan 8.210 nan 0.000 0.507 186 L N 10.625 131.874 121.223 0.044 0.000 2.500 186 L HA 0.325 4.672 4.340 0.011 0.000 0.272 186 L C -1.610 175.281 176.870 0.035 0.000 1.149 186 L CA -1.279 53.578 54.840 0.028 0.000 0.897 186 L CB 0.297 42.355 42.059 -0.002 0.000 1.178 186 L HN 0.565 nan 8.230 nan 0.000 0.473 187 P HA -0.021 nan 4.420 nan 0.000 0.219 187 P C -0.452 176.863 177.300 0.026 0.000 1.154 187 P CA 0.965 64.109 63.100 0.073 0.000 0.826 187 P CB 0.481 32.237 31.700 0.094 0.000 0.795 188 E N -0.517 119.674 120.200 -0.014 0.000 2.292 188 E HA 0.462 4.819 4.350 0.011 0.000 0.272 188 E C -1.196 175.357 176.600 -0.078 0.000 0.881 188 E CA -0.822 55.536 56.400 -0.071 0.000 0.754 188 E CB 3.222 32.889 29.700 -0.055 0.000 1.201 188 E HN -0.244 nan 8.360 nan 0.000 0.425 189 V N 1.870 121.712 119.914 -0.119 0.000 2.531 189 V HA 0.168 4.294 4.120 0.011 0.000 0.301 189 V C -0.560 175.468 176.094 -0.111 0.000 1.034 189 V CA -0.903 61.333 62.300 -0.107 0.000 0.865 189 V CB 2.090 33.834 31.823 -0.131 0.000 0.995 189 V HN 0.545 nan 8.190 nan 0.000 0.424 190 D N 3.706 124.060 120.400 -0.077 0.000 2.339 190 D HA 0.417 5.064 4.640 0.011 0.000 0.241 190 D C 0.987 177.253 176.300 -0.057 0.000 1.183 190 D CA 0.120 54.079 54.000 -0.068 0.000 0.859 190 D CB 1.966 42.738 40.800 -0.045 0.000 1.067 190 D HN 0.628 nan 8.370 nan 0.000 0.484 191 A N 4.778 127.555 122.820 -0.070 0.000 2.178 191 A HA -0.130 4.197 4.320 0.011 0.000 0.218 191 A C 2.041 179.609 177.584 -0.025 0.000 1.157 191 A CA 0.915 52.920 52.037 -0.053 0.000 0.689 191 A CB -0.185 18.771 19.000 -0.073 0.000 0.787 191 A HN 0.633 nan 8.150 nan 0.000 0.465 192 R N -0.144 120.339 120.500 -0.027 0.000 2.240 192 R HA 0.009 4.356 4.340 0.011 0.000 0.203 192 R C -0.080 176.216 176.300 -0.007 0.000 1.011 192 R CA 1.013 57.102 56.100 -0.018 0.000 1.007 192 R CB 0.114 30.401 30.300 -0.022 0.000 0.911 192 R HN 0.565 nan 8.270 nan 0.000 0.468 193 S N -0.547 115.152 115.700 -0.002 0.000 2.488 193 S HA 0.241 4.717 4.470 0.011 0.000 0.151 193 S C -2.400 172.217 174.600 0.028 0.000 1.401 193 S CA -1.115 57.092 58.200 0.011 0.000 1.221 193 S CB 1.574 64.776 63.200 0.003 0.000 1.407 193 S HN -0.045 nan 8.310 nan 0.000 0.406 194 P HA 0.218 nan 4.420 nan 0.000 0.253 194 P C 0.566 177.958 177.300 0.153 0.000 1.508 194 P CA -0.004 63.148 63.100 0.087 0.000 0.883 194 P CB 0.154 31.935 31.700 0.134 0.000 1.519 195 E N 0.487 120.753 120.200 0.109 0.000 2.049 195 E HA -0.223 4.134 4.350 0.011 0.000 0.198 195 E C 2.111 178.774 176.600 0.104 0.000 1.007 195 E CA 1.503 57.969 56.400 0.111 0.000 0.809 195 E CB -0.419 29.314 29.700 0.055 0.000 0.749 195 E HN 0.254 nan 8.360 nan 0.000 0.450 196 Q N -0.045 119.789 119.800 0.057 0.000 2.170 196 Q HA -0.073 4.274 4.340 0.011 0.000 0.203 196 Q C 2.213 178.226 176.000 0.021 0.000 0.976 196 Q CA 1.412 57.239 55.803 0.039 0.000 0.858 196 Q CB -0.442 28.309 28.738 0.022 0.000 0.907 196 Q HN 0.329 nan 8.270 nan 0.000 0.433 197 A N 0.064 122.874 122.820 -0.016 0.000 1.877 197 A HA -0.182 4.145 4.320 0.011 0.000 0.216 197 A C 1.939 179.446 177.584 -0.128 0.000 1.186 197 A CA 1.199 53.172 52.037 -0.107 0.000 0.620 197 A CB -0.943 17.938 19.000 -0.198 0.000 0.822 197 A HN 0.348 nan 8.150 nan 0.000 0.443 198 Y N -0.120 120.153 120.300 -0.044 0.000 2.224 198 Y HA -0.102 4.454 4.550 0.011 0.000 0.289 198 Y C 2.883 178.786 175.900 0.005 0.000 1.146 198 Y CA 0.972 59.055 58.100 -0.028 0.000 1.182 198 Y CB -0.298 38.149 38.460 -0.020 0.000 0.983 198 Y HN 0.342 nan 8.280 nan 0.000 0.524 199 A N -0.077 122.836 122.820 0.156 0.000 2.076 199 A HA -0.163 4.163 4.320 0.011 0.000 0.220 199 A C 2.264 179.902 177.584 0.089 0.000 1.160 199 A CA 1.718 53.820 52.037 0.108 0.000 0.653 199 A CB -0.954 18.095 19.000 0.082 0.000 0.801 199 A HN 0.414 nan 8.150 nan 0.000 0.455 200 A N -0.777 122.077 122.820 0.057 0.000 2.132 200 A HA 0.415 4.742 4.320 0.011 0.000 0.213 200 A C 0.897 178.503 177.584 0.036 0.000 1.154 200 A CA -0.190 51.882 52.037 0.057 0.000 0.753 200 A CB -0.293 18.721 19.000 0.023 0.000 0.826 200 A HN 0.433 nan 8.150 nan 0.000 0.469 201 L N 0.329 121.536 121.223 -0.026 0.000 2.426 201 L HA 0.305 4.651 4.340 0.011 0.000 0.271 201 L C 0.220 177.097 176.870 0.012 0.000 1.169 201 L CA -0.590 54.160 54.840 -0.151 0.000 0.836 201 L CB 0.190 42.185 42.059 -0.107 0.000 1.112 201 L HN 0.655 nan 8.230 nan 0.000 0.465 202 W N 1.074 122.403 121.300 0.048 0.000 2.578 202 W HA 0.762 5.428 4.660 0.010 0.000 0.364 202 W C 0.191 176.733 176.519 0.038 0.000 1.144 202 W CA -1.565 55.804 57.345 0.039 0.000 1.242 202 W CB 0.435 29.912 29.460 0.028 0.000 1.382 202 W HN 0.497 nan 8.180 nan 0.000 0.625 203 G N 1.676 110.680 108.800 0.341 0.000 2.370 203 G HA2 0.395 4.362 3.960 0.011 0.000 0.272 203 G HA3 0.395 4.362 3.960 0.011 0.000 0.272 203 G C -0.225 174.858 174.900 0.304 0.000 1.208 203 G CA -0.590 44.642 45.100 0.220 0.000 0.856 203 G HN 0.623 nan 8.290 nan 0.000 0.500 204 S N 0.444 116.268 115.700 0.207 0.000 2.553 204 S HA 0.338 4.814 4.470 0.011 0.000 0.271 204 S C 1.305 175.982 174.600 0.128 0.000 1.362 204 S CA 0.325 58.633 58.200 0.180 0.000 1.010 204 S CB 0.317 63.577 63.200 0.101 0.000 0.865 204 S HN 1.160 nan 8.310 nan 0.000 0.543 205 S N 0.825 116.582 115.700 0.094 0.000 2.531 205 S HA 0.464 4.940 4.470 0.011 0.000 0.279 205 S C 1.246 175.872 174.600 0.043 0.000 1.305 205 S CA -0.002 58.229 58.200 0.052 0.000 1.058 205 S CB -0.439 62.779 63.200 0.031 0.000 0.899 205 S HN 0.832 nan 8.310 nan 0.000 0.493 206 E N 0.405 120.627 120.200 0.037 0.000 2.492 206 E HA -0.092 4.264 4.350 0.011 0.000 0.207 206 E C 1.395 178.014 176.600 0.032 0.000 1.112 206 E CA 1.833 58.254 56.400 0.035 0.000 0.910 206 E CB -1.946 27.771 29.700 0.029 0.000 0.852 206 E HN 1.475 nan 8.360 nan 0.000 0.593 207 W N 0.111 121.423 121.300 0.021 0.000 3.377 207 W HA 0.445 5.112 4.660 0.011 0.000 0.277 207 W C 0.587 177.101 176.519 -0.008 0.000 1.311 207 W CA 0.171 57.517 57.345 0.002 0.000 1.703 207 W CB 0.026 29.473 29.460 -0.021 0.000 1.095 207 W HN 0.254 nan 8.180 nan 0.000 0.715 208 D N 0.182 120.601 120.400 0.031 0.000 2.462 208 D HA 0.477 5.124 4.640 0.011 0.000 0.245 208 D C 1.326 177.723 176.300 0.161 0.000 1.122 208 D CA 0.495 54.533 54.000 0.063 0.000 0.864 208 D CB 1.602 42.428 40.800 0.043 0.000 1.098 208 D HN 0.088 nan 8.370 nan 0.000 0.541 209 A N 2.390 125.385 122.820 0.290 0.000 2.067 209 A HA -0.082 4.245 4.320 0.011 0.000 0.219 209 A C 1.525 179.181 177.584 0.120 0.000 1.158 209 A CA 1.347 53.502 52.037 0.195 0.000 0.661 209 A CB -0.077 19.035 19.000 0.187 0.000 0.801 209 A HN 0.544 nan 8.150 nan 0.000 0.452 210 T N -5.191 109.448 114.554 0.142 0.000 3.228 210 T HA 0.468 4.825 4.350 0.011 0.000 0.278 210 T C 1.027 175.770 174.700 0.071 0.000 1.014 210 T CA 0.789 62.923 62.100 0.057 0.000 0.904 210 T CB 0.136 68.980 68.868 -0.041 0.000 1.110 210 T HN 1.578 nan 8.240 nan 0.000 0.541 211 G N 1.076 109.930 108.800 0.090 0.000 2.141 211 G HA2 0.083 4.049 3.960 0.011 0.000 0.242 211 G HA3 0.083 4.049 3.960 0.011 0.000 0.242 211 G C 0.874 175.818 174.900 0.073 0.000 0.982 211 G CA 0.450 45.596 45.100 0.076 0.000 0.662 211 G HN 1.561 nan 8.290 nan 0.000 0.527 212 A N -1.214 121.646 122.820 0.066 0.000 5.324 212 A HA -0.244 4.082 4.320 0.011 0.000 0.337 212 A C 1.827 179.406 177.584 -0.008 0.000 1.730 212 A CA 3.346 55.400 52.037 0.028 0.000 0.711 212 A CB -1.377 17.628 19.000 0.008 0.000 1.434 212 A HN 1.777 nan 8.150 nan 0.000 0.400 213 M N -1.084 118.479 119.600 -0.061 0.000 2.319 213 M HA -0.005 4.482 4.480 0.011 0.000 0.265 213 M C 1.793 178.041 176.300 -0.087 0.000 1.068 213 M CA 2.629 57.859 55.300 -0.116 0.000 1.118 213 M CB -0.663 31.796 32.600 -0.236 0.000 1.395 213 M HN 0.724 nan 8.290 nan 0.000 0.435 214 H N -1.043 117.973 119.070 -0.089 0.000 2.353 214 H HA -0.086 4.477 4.556 0.011 0.000 0.300 214 H C 1.209 176.534 175.328 -0.006 0.000 1.090 214 H CA 2.056 58.090 56.048 -0.022 0.000 1.327 214 H CB 0.050 29.833 29.762 0.035 0.000 1.383 214 H HN 0.329 nan 8.280 nan 0.000 0.508 215 T N 0.757 115.368 114.554 0.095 0.000 2.904 215 T HA -0.082 4.274 4.350 0.011 0.000 0.267 215 T C 2.033 176.683 174.700 -0.082 0.000 1.059 215 T CA 1.054 63.163 62.100 0.015 0.000 1.137 215 T CB 0.104 68.979 68.868 0.013 0.000 0.879 215 T HN 0.309 nan 8.240 nan 0.000 0.467 216 K N 0.445 120.791 120.400 -0.089 0.000 2.009 216 K HA -0.099 4.228 4.320 0.011 0.000 0.210 216 K C 2.188 178.692 176.600 -0.160 0.000 1.049 216 K CA 1.158 57.378 56.287 -0.112 0.000 0.929 216 K CB -0.294 32.149 32.500 -0.096 0.000 0.714 216 K HN 0.140 nan 8.250 nan 0.000 0.440 217 L N 1.602 122.683 121.223 -0.238 0.000 2.027 217 L HA -0.156 4.190 4.340 0.011 0.000 0.206 217 L C 1.541 178.255 176.870 -0.260 0.000 1.074 217 L CA 1.894 56.528 54.840 -0.343 0.000 0.745 217 L CB -0.616 41.072 42.059 -0.618 0.000 0.898 217 L HN 0.188 nan 8.230 nan 0.000 0.433 218 D N -0.053 120.231 120.400 -0.194 0.000 2.126 218 D HA -0.250 4.397 4.640 0.011 0.000 0.190 218 D C 2.177 178.438 176.300 -0.066 0.000 1.001 218 D CA 1.855 55.822 54.000 -0.055 0.000 0.841 218 D CB -0.304 40.462 40.800 -0.057 0.000 0.949 218 D HN 0.487 nan 8.370 nan 0.000 0.446 219 A N 0.277 123.039 122.820 -0.096 0.000 1.877 219 A HA -0.122 4.205 4.320 0.011 0.000 0.216 219 A C 2.454 179.988 177.584 -0.084 0.000 1.186 219 A CA 1.111 53.094 52.037 -0.090 0.000 0.620 219 A CB -0.733 18.199 19.000 -0.113 0.000 0.822 219 A HN 0.248 nan 8.150 nan 0.000 0.443 220 L N -0.716 120.444 121.223 -0.105 0.000 2.109 220 L HA -0.092 4.255 4.340 0.011 0.000 0.207 220 L C 2.465 179.268 176.870 -0.112 0.000 1.086 220 L CA 0.657 55.431 54.840 -0.111 0.000 0.760 220 L CB -0.590 41.392 42.059 -0.129 0.000 0.910 220 L HN 0.215 nan 8.230 nan 0.000 0.437 221 V N -0.192 119.657 119.914 -0.108 0.000 2.392 221 V HA -0.293 3.834 4.120 0.011 0.000 0.249 221 V C 2.589 178.653 176.094 -0.050 0.000 1.059 221 V CA 2.342 64.598 62.300 -0.072 0.000 1.051 221 V CB -0.662 31.150 31.823 -0.018 0.000 0.658 221 V HN 0.474 nan 8.190 nan 0.000 0.455 222 T N -1.187 113.341 114.554 -0.044 0.000 2.737 222 T HA -0.211 4.146 4.350 0.011 0.000 0.265 222 T C 1.970 176.643 174.700 -0.045 0.000 1.038 222 T CA 1.944 64.023 62.100 -0.036 0.000 1.144 222 T CB -0.435 68.416 68.868 -0.028 0.000 0.866 222 T HN 0.561 nan 8.240 nan 0.000 0.434 223 C N 1.670 120.937 119.300 -0.055 0.000 2.413 223 C HA 0.047 4.513 4.460 0.011 0.000 0.276 223 C C 3.209 178.158 174.990 -0.068 0.000 1.248 223 C CA 0.427 59.409 59.018 -0.060 0.000 1.742 223 C CB -1.434 26.269 27.740 -0.062 0.000 2.017 223 C HN 0.652 nan 8.230 nan 0.000 0.481 224 A N 0.505 123.275 122.820 -0.084 0.000 1.930 224 A HA -0.148 4.178 4.320 0.011 0.000 0.217 224 A C 2.201 179.740 177.584 -0.075 0.000 1.175 224 A CA 1.176 53.155 52.037 -0.097 0.000 0.627 224 A CB -0.524 18.400 19.000 -0.127 0.000 0.815 224 A HN 0.664 nan 8.150 nan 0.000 0.443 225 R N -0.688 119.776 120.500 -0.060 0.000 2.193 225 R HA -0.029 4.318 4.340 0.011 0.000 0.229 225 R C 1.126 177.400 176.300 -0.044 0.000 1.110 225 R CA 0.942 57.014 56.100 -0.047 0.000 0.988 225 R CB -0.127 30.151 30.300 -0.037 0.000 0.871 225 R HN 0.313 nan 8.270 nan 0.000 0.458 226 R N -0.338 120.134 120.500 -0.047 0.000 2.426 226 R HA 0.138 4.484 4.340 0.011 0.000 0.263 226 R C 0.774 177.046 176.300 -0.046 0.000 0.961 226 R CA 0.649 56.723 56.100 -0.044 0.000 1.086 226 R CB 1.165 31.438 30.300 -0.045 0.000 1.186 226 R HN 0.453 nan 8.270 nan 0.000 0.537 227 G N 0.367 109.138 108.800 -0.049 0.000 2.254 227 G HA2 -0.288 3.678 3.960 0.011 0.000 0.225 227 G HA3 -0.288 3.678 3.960 0.011 0.000 0.225 227 G C 0.400 175.269 174.900 -0.052 0.000 1.003 227 G CA -0.076 44.997 45.100 -0.046 0.000 0.622 227 G HN 0.533 nan 8.290 nan 0.000 0.507 228 A N 0.354 123.138 122.820 -0.059 0.000 2.466 228 A HA 0.547 4.874 4.320 0.011 0.000 0.238 228 A C 0.421 177.948 177.584 -0.096 0.000 1.074 228 A CA 0.875 52.878 52.037 -0.057 0.000 0.774 228 A CB 0.340 19.307 19.000 -0.055 0.000 1.015 228 A HN 0.580 nan 8.150 nan 0.000 0.498 229 E N 0.393 120.542 120.200 -0.085 0.000 2.134 229 E HA 0.462 4.818 4.350 0.011 0.000 0.278 229 E C -1.432 175.029 176.600 -0.232 0.000 0.959 229 E CA -0.449 55.838 56.400 -0.189 0.000 0.783 229 E CB 0.757 30.398 29.700 -0.097 0.000 1.095 229 E HN 0.666 nan 8.360 nan 0.000 0.399 230 C N 4.736 123.749 119.300 -0.478 0.000 2.563 230 C HA 0.605 5.072 4.460 0.011 0.000 0.314 230 C C -1.058 173.563 174.990 -0.615 0.000 1.199 230 C CA -0.662 58.147 59.018 -0.347 0.000 1.564 230 C CB 0.242 27.848 27.740 -0.222 0.000 2.173 230 C HN 0.684 nan 8.230 nan 0.000 0.485 231 F N 2.314 122.251 119.950 -0.021 0.000 2.569 231 F HA 0.632 5.166 4.527 0.011 0.000 0.312 231 F C -0.043 175.774 175.800 0.028 0.000 1.109 231 F CA -0.599 57.417 58.000 0.027 0.000 0.919 231 F CB 1.078 40.173 39.000 0.159 0.000 1.211 231 F HN 0.279 nan 8.300 nan 0.000 0.446 232 I N 5.443 126.127 120.570 0.190 0.000 2.330 232 I HA 0.569 4.745 4.170 0.011 0.000 0.289 232 I C -0.403 175.825 176.117 0.185 0.000 1.001 232 I CA -0.356 61.022 61.300 0.129 0.000 1.193 232 I CB 1.106 39.126 38.000 0.033 0.000 1.345 232 I HN 0.633 nan 8.210 nan 0.000 0.461 233 M N 4.451 124.157 119.600 0.176 0.000 2.644 233 M HA 0.558 5.045 4.480 0.011 0.000 0.273 233 M C -0.983 175.411 176.300 0.156 0.000 1.253 233 M CA -1.014 54.397 55.300 0.185 0.000 0.852 233 M CB 2.079 34.822 32.600 0.237 0.000 1.708 233 M HN 0.317 nan 8.290 nan 0.000 0.471 234 R N 0.788 121.380 120.500 0.154 0.000 2.316 234 R HA 0.494 4.840 4.340 0.011 0.000 0.314 234 R C -0.024 176.389 176.300 0.188 0.000 1.069 234 R CA 0.246 56.437 56.100 0.152 0.000 0.959 234 R CB 0.770 31.148 30.300 0.130 0.000 0.987 234 R HN 0.909 nan 8.270 nan 0.000 0.446 235 G N 2.606 111.545 108.800 0.233 0.000 2.390 235 G HA2 0.141 4.107 3.960 0.011 0.000 0.270 235 G HA3 0.141 4.107 3.960 0.011 0.000 0.270 235 G C -1.017 174.098 174.900 0.357 0.000 1.211 235 G CA -0.276 45.044 45.100 0.366 0.000 0.842 235 G HN 0.704 nan 8.290 nan 0.000 0.519 236 D N 1.557 122.119 120.400 0.271 0.000 2.863 236 D HA 0.433 5.080 4.640 0.011 0.000 0.245 236 D C -1.868 174.210 176.300 -0.370 0.000 1.211 236 D CA -1.877 52.134 54.000 0.020 0.000 0.888 236 D CB 2.587 43.393 40.800 0.010 0.000 1.483 236 D HN 0.050 nan 8.370 nan 0.000 0.533 237 P HA 0.081 nan 4.420 nan 0.000 0.222 237 P C 1.062 177.964 177.300 -0.664 0.000 1.147 237 P CA 0.786 63.044 63.100 -1.403 0.000 0.790 237 P CB 0.369 31.552 31.700 -0.862 0.000 0.780 238 G N -1.705 106.882 108.800 -0.356 0.000 2.986 238 G HA2 0.005 3.972 3.960 0.011 0.000 0.213 238 G HA3 0.005 3.972 3.960 0.011 0.000 0.213 238 G C 0.408 175.226 174.900 -0.137 0.000 1.156 238 G CA 0.048 45.023 45.100 -0.209 0.000 0.763 238 G HN 0.151 nan 8.290 nan 0.000 0.547 239 S N 1.485 117.114 115.700 -0.118 0.000 2.516 239 S HA 0.117 4.593 4.470 0.011 0.000 0.282 239 S C -0.046 174.555 174.600 0.001 0.000 1.286 239 S CA -0.322 57.863 58.200 -0.024 0.000 1.066 239 S CB 0.908 64.132 63.200 0.040 0.000 0.884 239 S HN 0.430 nan 8.310 nan 0.000 0.491 240 D N 2.908 123.323 120.400 0.026 0.000 2.390 240 D HA 0.062 4.708 4.640 0.011 0.000 0.249 240 D C 0.123 176.500 176.300 0.128 0.000 1.144 240 D CA -0.052 53.975 54.000 0.044 0.000 0.880 240 D CB 0.597 41.419 40.800 0.038 0.000 1.182 240 D HN 0.461 nan 8.370 nan 0.000 0.451 241 L N 3.417 124.651 121.223 0.019 0.000 3.014 241 L HA 0.119 4.466 4.340 0.011 0.000 0.263 241 L C 1.826 178.484 176.870 -0.353 0.000 1.207 241 L CA -0.450 54.272 54.840 -0.197 0.000 1.017 241 L CB 0.325 42.280 42.059 -0.172 0.000 1.360 241 L HN 0.285 nan 8.230 nan 0.000 0.560 242 E N 1.172 121.309 120.200 -0.104 0.000 2.160 242 E HA -0.233 4.123 4.350 0.011 0.000 0.195 242 E C 1.937 178.456 176.600 -0.135 0.000 0.991 242 E CA 1.469 57.819 56.400 -0.083 0.000 0.810 242 E CB -0.292 29.415 29.700 0.012 0.000 0.742 242 E HN 0.701 nan 8.360 nan 0.000 0.466 243 F N 0.082 119.905 119.950 -0.211 0.000 2.408 243 F HA -0.001 4.533 4.527 0.011 0.000 0.300 243 F C 1.868 177.454 175.800 -0.357 0.000 1.090 243 F CA 0.451 58.261 58.000 -0.316 0.000 1.427 243 F CB -0.719 37.964 39.000 -0.529 0.000 1.070 243 F HN -0.142 nan 8.300 nan 0.000 0.549 244 L N 1.173 121.784 121.223 -1.020 0.000 2.622 244 L HA -0.050 4.297 4.340 0.011 0.000 0.233 244 L C 2.165 178.890 176.870 -0.241 0.000 1.156 244 L CA 1.174 55.625 54.840 -0.648 0.000 0.866 244 L CB -0.977 40.673 42.059 -0.682 0.000 0.980 244 L HN 0.480 nan 8.230 nan 0.000 0.448 245 T N -3.760 110.710 114.554 -0.141 0.000 3.086 245 T HA 0.365 4.721 4.350 0.011 0.000 0.250 245 T C 0.666 175.472 174.700 0.177 0.000 1.074 245 T CA 0.127 62.242 62.100 0.026 0.000 0.988 245 T CB 0.226 69.185 68.868 0.153 0.000 0.988 245 T HN 0.158 nan 8.240 nan 0.000 0.530 246 A N 2.136 125.086 122.820 0.217 0.000 2.306 246 A HA 0.767 5.094 4.320 0.011 0.000 0.330 246 A C -2.799 175.016 177.584 0.385 0.000 1.146 246 A CA -2.287 49.925 52.037 0.291 0.000 0.827 246 A CB 0.541 19.720 19.000 0.298 0.000 1.178 246 A HN 0.184 nan 8.150 nan 0.000 0.490 247 P HA -0.003 nan 4.420 nan 0.000 0.265 247 P C 0.422 177.839 177.300 0.195 0.000 1.187 247 P CA 0.108 63.338 63.100 0.218 0.000 0.766 247 P CB 0.181 31.972 31.700 0.152 0.000 0.820 248 F N 3.047 122.909 119.950 -0.146 0.000 2.202 248 F HA -0.220 4.314 4.527 0.011 0.000 0.301 248 F C 2.068 177.666 175.800 -0.337 0.000 1.082 248 F CA 1.816 59.411 58.000 -0.674 0.000 1.313 248 F CB -0.508 38.176 39.000 -0.526 0.000 1.024 248 F HN 0.194 nan 8.300 nan 0.000 0.495 249 S N -0.441 115.165 115.700 -0.156 0.000 2.383 249 S HA -0.167 4.310 4.470 0.011 0.000 0.229 249 S C 1.544 176.078 174.600 -0.109 0.000 1.030 249 S CA 1.397 59.512 58.200 -0.143 0.000 1.002 249 S CB -0.565 62.645 63.200 0.017 0.000 0.829 249 S HN 0.526 nan 8.310 nan 0.000 0.467 250 S N -0.130 115.581 115.700 0.018 0.000 2.481 250 S HA 0.306 4.782 4.470 0.011 0.000 0.243 250 S C -0.763 173.976 174.600 0.232 0.000 1.152 250 S CA -0.805 57.451 58.200 0.094 0.000 1.168 250 S CB -0.273 62.990 63.200 0.106 0.000 0.835 250 S HN 0.329 nan 8.310 nan 0.000 0.474 251 W N 3.941 125.160 121.300 -0.134 0.000 2.376 251 W HA 0.509 5.176 4.660 0.012 0.000 0.322 251 W C -1.933 174.464 176.519 -0.204 0.000 1.160 251 W CA -2.412 54.855 57.345 -0.130 0.000 1.218 251 W CB -0.019 29.326 29.460 -0.191 0.000 1.205 251 W HN 0.172 nan 8.180 nan 0.000 0.559 252 P HA 0.199 nan 4.420 nan 0.000 0.272 252 P C -0.600 176.602 177.300 -0.164 0.000 1.248 252 P CA -0.274 62.730 63.100 -0.160 0.000 0.799 252 P CB 0.389 31.930 31.700 -0.265 0.000 0.997 253 A N 0.036 122.757 122.820 -0.164 0.000 2.386 253 A HA 0.186 4.513 4.320 0.011 0.000 0.248 253 A C 0.616 178.086 177.584 -0.190 0.000 1.082 253 A CA -0.207 51.666 52.037 -0.274 0.000 0.789 253 A CB -0.755 18.035 19.000 -0.351 0.000 1.025 253 A HN 0.820 nan 8.150 nan 0.000 0.490 254 H N -1.285 117.762 119.070 -0.038 0.000 2.861 254 H HA -0.140 4.422 4.556 0.011 0.000 0.289 254 H C -0.322 174.986 175.328 -0.034 0.000 1.176 254 H CA 0.735 56.768 56.048 -0.024 0.000 1.146 254 H CB -2.445 27.300 29.762 -0.029 0.000 1.330 254 H HN 0.383 nan 8.280 nan 0.000 0.379 255 V N 1.372 121.298 119.914 0.021 0.000 2.427 255 V HA 0.144 4.271 4.120 0.011 0.000 0.268 255 V C 1.168 177.350 176.094 0.145 0.000 1.046 255 V CA -0.103 62.207 62.300 0.016 0.000 0.970 255 V CB 1.142 32.914 31.823 -0.086 0.000 1.001 255 V HN 0.165 nan 8.190 nan 0.000 0.476 256 R N 3.621 124.207 120.500 0.143 0.000 2.234 256 R HA 0.581 4.928 4.340 0.011 0.000 0.324 256 R C 0.139 176.577 176.300 0.229 0.000 1.054 256 R CA 0.141 56.346 56.100 0.175 0.000 0.912 256 R CB 1.194 31.574 30.300 0.133 0.000 1.030 256 R HN 0.974 nan 8.270 nan 0.000 0.455 257 S N 0.534 116.403 115.700 0.282 0.000 2.565 257 S HA 0.419 4.895 4.470 0.011 0.000 0.269 257 S C -0.826 173.929 174.600 0.259 0.000 1.153 257 S CA -0.962 57.435 58.200 0.329 0.000 0.835 257 S CB 2.066 65.594 63.200 0.546 0.000 1.122 257 S HN 0.315 nan 8.310 nan 0.000 0.462 258 T N 2.074 116.747 114.554 0.199 0.000 2.758 258 T HA 0.542 4.898 4.350 0.011 0.000 0.285 258 T C -0.305 174.399 174.700 0.007 0.000 0.981 258 T CA -0.455 61.693 62.100 0.080 0.000 0.965 258 T CB 0.716 69.590 68.868 0.009 0.000 0.927 258 T HN 0.647 nan 8.240 nan 0.000 0.448 259 R N 3.416 123.833 120.500 -0.139 0.000 2.460 259 R HA 0.670 5.016 4.340 0.011 0.000 0.303 259 R C -1.189 174.861 176.300 -0.417 0.000 0.968 259 R CA -0.640 55.158 56.100 -0.504 0.000 0.889 259 R CB 0.630 30.515 30.300 -0.692 0.000 1.123 259 R HN 0.570 nan 8.270 nan 0.000 0.455 260 I N 3.836 124.117 120.570 -0.482 0.000 2.439 260 I HA 0.297 4.473 4.170 0.011 0.000 0.285 260 I C -0.485 175.439 176.117 -0.321 0.000 1.021 260 I CA -0.358 60.751 61.300 -0.320 0.000 1.091 260 I CB 2.198 40.045 38.000 -0.254 0.000 1.242 260 I HN 0.735 nan 8.210 nan 0.000 0.439 261 T N 0.014 114.421 114.554 -0.244 0.000 2.864 261 T HA 0.390 4.747 4.350 0.011 0.000 0.299 261 T C -0.418 174.203 174.700 -0.132 0.000 1.166 261 T CA -0.787 61.193 62.100 -0.201 0.000 1.007 261 T CB 1.959 70.698 68.868 -0.215 0.000 1.219 261 T HN 0.308 nan 8.240 nan 0.000 0.506 262 T N 2.894 117.386 114.554 -0.103 0.000 3.145 262 T HA 0.460 4.817 4.350 0.011 0.000 0.348 262 T C 0.926 175.591 174.700 -0.059 0.000 1.299 262 T CA -0.069 61.989 62.100 -0.071 0.000 1.037 262 T CB -1.144 67.689 68.868 -0.058 0.000 1.122 262 T HN 1.078 nan 8.240 nan 0.000 0.600 263 T N 0.000 114.519 114.554 -0.058 0.000 3.816 263 T HA 0.000 4.357 4.350 0.011 0.000 0.228 263 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 263 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 263 T HN 0.000 nan 8.240 nan 0.000 0.658