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 3lpc_1_A DATA FIRST_RESID 2 DATA SEQUENCE APNDQHYREQ WHYFDRYGVK ADKVWDMGFT GQNVVVAVVD TGILHHRDLN DATA SEQUENCE ANVLPGYDFI SNSQISLDGD GRDADPFDEG DWFDNWAcGG RPDPRKERSD DATA SEQUENCE SSWHGSHVAG TIAAVTNNRI GVAGVAYGAK VVPVRALGRc GGYDSDISDG DATA SEQUENCE LYWAAGGRIA GIPENRNPAK VINMSLGSDG QcSYNAQTMI DRATRLGALV DATA SEQUENCE VVAAGNENQN ASNTWPTScN NVLSVGATTS RGIRASFSNY GVDVDLAAPG DATA SEQUENCE QDILSTVDSG TRRPVSDAYS FMAGTSMATP HVSGVAALVI SAANSVNKNL DATA SEQUENCE TPAELKDVLV STTSPFNGRL DRALGSGIVD AEAAVNSVLG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.451 177.584 -0.221 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 P HA 0.298 nan 4.420 nan 0.000 0.274 3 P C 0.132 177.230 177.300 -0.337 0.000 1.237 3 P CA -0.271 62.529 63.100 -0.502 0.000 0.793 3 P CB 0.559 31.796 31.700 -0.772 0.000 0.977 4 N N -0.934 117.612 118.700 -0.256 0.000 2.398 4 N HA -0.063 4.680 4.740 0.004 0.000 0.188 4 N C -0.644 174.791 175.510 -0.125 0.000 1.122 4 N CA 0.028 52.984 53.050 -0.156 0.000 0.866 4 N CB -0.853 37.555 38.487 -0.132 0.000 0.970 4 N HN 0.282 nan 8.380 nan 0.000 0.462 5 D N 0.657 120.972 120.400 -0.141 0.000 2.488 5 D HA -0.058 4.585 4.640 0.004 0.000 0.238 5 D C 1.082 177.346 176.300 -0.059 0.000 1.138 5 D CA 0.047 53.994 54.000 -0.087 0.000 0.873 5 D CB 0.857 41.615 40.800 -0.070 0.000 1.183 5 D HN 0.188 nan 8.370 nan 0.000 0.458 6 Q N 1.104 120.829 119.800 -0.125 0.000 2.133 6 Q HA -0.241 4.102 4.340 0.004 0.000 0.208 6 Q C 0.581 176.329 176.000 -0.420 0.000 0.991 6 Q CA 1.391 57.034 55.803 -0.267 0.000 0.867 6 Q CB 0.174 28.726 28.738 -0.311 0.000 0.911 6 Q HN 0.604 nan 8.270 nan 0.000 0.417 7 H N -1.667 117.356 119.070 -0.078 0.000 2.528 7 H HA -0.003 4.555 4.556 0.004 0.000 0.282 7 H C 0.572 175.911 175.328 0.018 0.000 1.097 7 H CA -0.038 55.974 56.048 -0.060 0.000 1.121 7 H CB 0.312 29.970 29.762 -0.173 0.000 1.590 7 H HN 0.370 nan 8.280 nan 0.000 0.553 8 Y N 2.847 123.159 120.300 0.021 0.000 2.151 8 Y HA -0.330 4.223 4.550 0.004 0.000 0.284 8 Y C 2.634 178.630 175.900 0.160 0.000 1.166 8 Y CA 1.981 60.131 58.100 0.084 0.000 1.163 8 Y CB 0.014 38.512 38.460 0.063 0.000 0.974 8 Y HN 0.021 nan 8.280 nan 0.000 0.511 9 R N 1.169 121.635 120.500 -0.057 0.000 2.159 9 R HA -0.167 4.176 4.340 0.004 0.000 0.237 9 R C 1.734 178.131 176.300 0.161 0.000 1.131 9 R CA 2.128 58.191 56.100 -0.062 0.000 0.982 9 R CB -0.535 29.772 30.300 0.011 0.000 0.868 9 R HN 0.587 nan 8.270 nan 0.000 0.453 10 E N 0.064 120.350 120.200 0.144 0.000 2.427 10 E HA -0.099 4.254 4.350 0.004 0.000 0.196 10 E C 0.205 176.888 176.600 0.138 0.000 1.028 10 E CA 0.321 56.865 56.400 0.239 0.000 0.864 10 E CB 0.132 30.008 29.700 0.293 0.000 0.813 10 E HN 0.537 nan 8.360 nan 0.000 0.514 11 Q N 1.452 121.156 119.800 -0.161 0.000 3.247 11 Q HA -0.006 4.337 4.340 0.004 0.000 0.326 11 Q C 0.826 176.144 176.000 -1.138 0.000 1.402 11 Q CA -0.357 54.935 55.803 -0.852 0.000 0.994 11 Q CB -0.257 27.860 28.738 -1.035 0.000 1.647 11 Q HN 0.480 nan 8.270 nan 0.000 0.523 12 W N 0.295 121.163 121.300 -0.720 0.000 2.331 12 W HA -0.285 4.378 4.660 0.005 0.000 0.291 12 W C 0.704 176.749 176.519 -0.791 0.000 1.214 12 W CA 1.567 58.322 57.345 -0.983 0.000 1.228 12 W CB -0.843 28.393 29.460 -0.373 0.000 1.135 12 W HN 0.613 nan 8.180 nan 0.000 0.537 13 H N -2.558 115.542 119.070 -1.615 0.000 2.545 13 H HA -0.094 4.465 4.556 0.004 0.000 0.282 13 H C 1.356 176.465 175.328 -0.365 0.000 1.020 13 H CA 1.534 56.729 56.048 -1.423 0.000 1.243 13 H CB -1.178 27.629 29.762 -1.591 0.000 1.377 13 H HN 0.032 nan 8.280 nan 0.000 0.581 14 Y N -0.081 119.911 120.300 -0.513 0.000 2.476 14 Y HA 0.093 4.645 4.550 0.005 0.000 0.283 14 Y C 1.126 176.987 175.900 -0.065 0.000 1.109 14 Y CA -0.264 57.762 58.100 -0.124 0.000 1.246 14 Y CB 0.011 38.556 38.460 0.141 0.000 1.068 14 Y HN 0.494 nan 8.280 nan 0.000 0.552 15 F N -3.783 116.197 119.950 0.051 0.000 2.938 15 F HA 0.407 4.936 4.527 0.004 0.000 0.370 15 F C 0.134 175.963 175.800 0.047 0.000 0.981 15 F CA -0.778 57.246 58.000 0.039 0.000 1.108 15 F CB -0.036 39.010 39.000 0.077 0.000 1.086 15 F HN -0.339 nan 8.300 nan 0.000 0.569 16 D N 1.501 121.718 120.400 -0.305 0.000 2.478 16 D HA 0.203 4.846 4.640 0.004 0.000 0.269 16 D C 1.496 177.791 176.300 -0.009 0.000 1.232 16 D CA -0.284 53.679 54.000 -0.061 0.000 1.059 16 D CB 1.410 42.143 40.800 -0.112 0.000 1.104 16 D HN 0.068 nan 8.370 nan 0.000 0.566 17 R N -0.420 120.037 120.500 -0.072 0.000 2.113 17 R HA -0.219 4.124 4.340 0.004 0.000 0.244 17 R C 0.960 176.986 176.300 -0.457 0.000 1.142 17 R CA 1.799 57.706 56.100 -0.320 0.000 0.953 17 R CB -0.236 29.760 30.300 -0.507 0.000 0.860 17 R HN 0.453 nan 8.270 nan 0.000 0.438 18 Y N -0.589 119.791 120.300 0.133 0.000 2.658 18 Y HA 0.369 4.922 4.550 0.004 0.000 0.276 18 Y C 0.933 176.978 175.900 0.242 0.000 1.167 18 Y CA -0.096 58.105 58.100 0.168 0.000 1.230 18 Y CB 0.503 39.059 38.460 0.160 0.000 1.144 18 Y HN 0.141 nan 8.280 nan 0.000 0.529 19 G N -0.027 108.909 108.800 0.226 0.000 2.535 19 G HA2 0.331 4.293 3.960 0.004 0.000 0.282 19 G HA3 0.331 4.293 3.960 0.004 0.000 0.282 19 G C 0.767 175.686 174.900 0.032 0.000 1.350 19 G CA 0.060 45.195 45.100 0.058 0.000 1.039 19 G HN 0.168 nan 8.290 nan 0.000 0.509 20 V N -3.405 116.522 119.914 0.023 0.000 3.647 20 V HA 0.332 4.455 4.120 0.004 0.000 0.279 20 V C 0.845 176.927 176.094 -0.021 0.000 1.314 20 V CA 0.378 62.693 62.300 0.025 0.000 1.125 20 V CB -1.033 30.842 31.823 0.087 0.000 0.907 20 V HN 0.799 nan 8.190 nan 0.000 0.434 21 K N -0.051 120.330 120.400 -0.031 0.000 3.129 21 K HA -0.263 4.059 4.320 0.004 0.000 0.273 21 K C 1.300 177.778 176.600 -0.203 0.000 1.123 21 K CA 0.598 56.842 56.287 -0.072 0.000 0.800 21 K CB -1.989 30.479 32.500 -0.053 0.000 1.238 21 K HN 0.803 nan 8.250 nan 0.000 0.492 22 A N 1.671 124.296 122.820 -0.324 0.000 1.933 22 A HA -0.242 4.080 4.320 0.004 0.000 0.218 22 A C 1.994 178.804 177.584 -1.291 0.000 1.175 22 A CA 1.969 53.571 52.037 -0.726 0.000 0.628 22 A CB -0.256 18.265 19.000 -0.798 0.000 0.814 22 A HN 0.636 nan 8.150 nan 0.000 0.444 23 D N 0.161 119.996 120.400 -0.943 0.000 2.149 23 D HA -0.211 4.432 4.640 0.004 0.000 0.198 23 D C 1.360 177.531 176.300 -0.215 0.000 0.990 23 D CA 1.395 55.054 54.000 -0.569 0.000 0.839 23 D CB -0.435 40.361 40.800 -0.007 0.000 0.948 23 D HN 0.283 nan 8.370 nan 0.000 0.460 24 K N 0.494 120.791 120.400 -0.170 0.000 2.148 24 K HA -0.007 4.316 4.320 0.004 0.000 0.204 24 K C 2.415 178.996 176.600 -0.031 0.000 1.050 24 K CA 0.375 56.629 56.287 -0.056 0.000 0.942 24 K CB -0.434 32.043 32.500 -0.039 0.000 0.724 24 K HN 0.223 nan 8.250 nan 0.000 0.446 25 V N -0.103 119.744 119.914 -0.111 0.000 2.407 25 V HA -0.160 3.962 4.120 0.004 0.000 0.245 25 V C 2.112 178.304 176.094 0.163 0.000 1.041 25 V CA 1.119 63.429 62.300 0.017 0.000 1.040 25 V CB -0.590 31.212 31.823 -0.034 0.000 0.671 25 V HN 0.253 nan 8.190 nan 0.000 0.455 26 W N 0.680 122.012 121.300 0.053 0.000 2.325 26 W HA -0.157 4.505 4.660 0.004 0.000 0.299 26 W C 2.181 178.709 176.519 0.015 0.000 1.215 26 W CA 1.195 58.559 57.345 0.031 0.000 1.244 26 W CB -1.376 28.145 29.460 0.102 0.000 1.140 26 W HN 0.357 nan 8.180 nan 0.000 0.523 27 D N -0.478 120.062 120.400 0.234 0.000 2.218 27 D HA -0.138 4.505 4.640 0.004 0.000 0.204 27 D C 2.107 178.450 176.300 0.071 0.000 0.976 27 D CA 1.287 55.362 54.000 0.125 0.000 0.853 27 D CB -0.526 40.329 40.800 0.091 0.000 0.939 27 D HN 0.194 nan 8.370 nan 0.000 0.481 28 M N -1.157 118.497 119.600 0.089 0.000 2.558 28 M HA 0.124 4.607 4.480 0.004 0.000 0.255 28 M C 1.202 177.402 176.300 -0.166 0.000 1.113 28 M CA 0.778 56.115 55.300 0.063 0.000 1.097 28 M CB 0.547 33.295 32.600 0.247 0.000 1.426 28 M HN 0.103 nan 8.290 nan 0.000 0.488 29 G N 0.569 109.271 108.800 -0.162 0.000 2.144 29 G HA2 -0.220 3.742 3.960 0.004 0.000 0.218 29 G HA3 -0.220 3.742 3.960 0.004 0.000 0.218 29 G C -0.317 174.271 174.900 -0.520 0.000 0.988 29 G CA -0.619 44.275 45.100 -0.343 0.000 0.659 29 G HN 0.349 nan 8.290 nan 0.000 0.522 30 F N 0.946 120.915 119.950 0.031 0.000 2.436 30 F HA 0.642 5.173 4.527 0.006 0.000 0.340 30 F C 1.150 176.947 175.800 -0.006 0.000 1.113 30 F CA -0.006 57.992 58.000 -0.003 0.000 1.022 30 F CB 2.307 41.307 39.000 -0.001 0.000 1.128 30 F HN 0.135 nan 8.300 nan 0.000 0.466 31 T N -1.970 112.605 114.554 0.035 0.000 3.192 31 T HA 0.400 4.753 4.350 0.004 0.000 0.295 31 T C 0.968 175.562 174.700 -0.176 0.000 0.947 31 T CA 0.111 62.059 62.100 -0.254 0.000 0.916 31 T CB 0.091 68.487 68.868 -0.787 0.000 1.169 31 T HN 1.184 nan 8.240 nan 0.000 0.540 32 G N 1.689 110.475 108.800 -0.023 0.000 2.132 32 G HA2 -0.247 3.716 3.960 0.004 0.000 0.228 32 G HA3 -0.247 3.716 3.960 0.004 0.000 0.228 32 G C -0.184 174.704 174.900 -0.020 0.000 1.000 32 G CA -0.225 44.864 45.100 -0.018 0.000 0.693 32 G HN 0.708 nan 8.290 nan 0.000 0.515 33 Q N -0.356 119.437 119.800 -0.013 0.000 2.304 33 Q HA 0.365 4.708 4.340 0.004 0.000 0.315 33 Q C 1.243 177.245 176.000 0.004 0.000 1.075 33 Q CA 1.380 57.177 55.803 -0.010 0.000 0.988 33 Q CB -0.043 28.696 28.738 0.001 0.000 1.146 33 Q HN 0.673 nan 8.270 nan 0.000 0.383 34 N N -1.240 117.458 118.700 -0.003 0.000 2.900 34 N HA -0.208 4.535 4.740 0.004 0.000 0.240 34 N C -0.914 174.594 175.510 -0.004 0.000 0.953 34 N CA 0.518 53.567 53.050 -0.001 0.000 0.950 34 N CB -0.915 37.574 38.487 0.002 0.000 1.102 34 N HN 0.274 nan 8.380 nan 0.000 0.593 35 V N 1.302 121.213 119.914 -0.005 0.000 2.607 35 V HA 0.406 4.528 4.120 0.004 0.000 0.289 35 V C 0.633 176.723 176.094 -0.006 0.000 1.053 35 V CA -0.437 61.858 62.300 -0.008 0.000 0.996 35 V CB 1.811 33.629 31.823 -0.008 0.000 0.995 35 V HN -0.035 nan 8.190 nan 0.000 0.476 36 V N 4.951 124.859 119.914 -0.011 0.000 2.459 36 V HA 0.471 4.594 4.120 0.004 0.000 0.295 36 V C -0.243 175.849 176.094 -0.003 0.000 1.029 36 V CA -0.510 61.786 62.300 -0.006 0.000 0.874 36 V CB 1.862 33.673 31.823 -0.020 0.000 0.985 36 V HN 0.606 nan 8.190 nan 0.000 0.438 37 V N 3.940 123.861 119.914 0.012 0.000 2.448 37 V HA 0.763 4.886 4.120 0.004 0.000 0.295 37 V C 0.385 176.501 176.094 0.038 0.000 1.025 37 V CA -0.590 61.722 62.300 0.019 0.000 0.859 37 V CB 1.668 33.504 31.823 0.022 0.000 0.988 37 V HN 0.984 nan 8.190 nan 0.000 0.431 38 A N 4.487 127.331 122.820 0.040 0.000 2.310 38 A HA 0.808 5.130 4.320 0.004 0.000 0.299 38 A C -0.552 177.080 177.584 0.080 0.000 1.147 38 A CA -0.468 51.613 52.037 0.074 0.000 0.818 38 A CB 1.221 20.264 19.000 0.072 0.000 1.096 38 A HN 0.717 nan 8.150 nan 0.000 0.495 39 V N 3.482 123.459 119.914 0.105 0.000 2.349 39 V HA 0.247 4.369 4.120 0.004 0.000 0.284 39 V C -0.422 175.740 176.094 0.113 0.000 1.014 39 V CA -0.446 61.912 62.300 0.096 0.000 0.826 39 V CB 1.330 33.206 31.823 0.088 0.000 1.009 39 V HN 0.613 nan 8.190 nan 0.000 0.431 40 V N 5.063 125.035 119.914 0.096 0.000 2.353 40 V HA 0.526 4.649 4.120 0.004 0.000 0.264 40 V C 0.035 176.184 176.094 0.092 0.000 1.049 40 V CA 0.329 62.685 62.300 0.093 0.000 0.896 40 V CB 0.768 32.631 31.823 0.066 0.000 1.025 40 V HN 0.954 nan 8.190 nan 0.000 0.475 41 D N 2.377 122.840 120.400 0.105 0.000 3.734 41 D HA 0.076 4.719 4.640 0.004 0.000 0.350 41 D C 1.151 177.509 176.300 0.097 0.000 1.511 41 D CA 0.426 54.497 54.000 0.118 0.000 0.956 41 D CB 1.601 42.500 40.800 0.166 0.000 1.470 41 D HN 0.425 nan 8.370 nan 0.000 0.598 42 T N -0.946 113.672 114.554 0.107 0.000 3.160 42 T HA 0.458 4.811 4.350 0.004 0.000 0.257 42 T C 1.081 175.812 174.700 0.051 0.000 1.147 42 T CA 1.257 63.392 62.100 0.058 0.000 1.064 42 T CB -0.138 68.759 68.868 0.048 0.000 0.949 42 T HN 0.887 nan 8.240 nan 0.000 0.526 43 G N 0.603 109.447 108.800 0.073 0.000 2.500 43 G HA2 0.130 4.093 3.960 0.004 0.000 0.209 43 G HA3 0.130 4.093 3.960 0.004 0.000 0.209 43 G C -1.327 173.597 174.900 0.039 0.000 1.283 43 G CA -0.423 44.709 45.100 0.054 0.000 0.960 43 G HN 0.650 nan 8.290 nan 0.000 0.528 44 I N -0.232 120.334 120.570 -0.006 0.000 2.730 44 I HA 0.729 4.901 4.170 0.004 0.000 0.298 44 I C 0.165 176.192 176.117 -0.150 0.000 1.089 44 I CA -1.030 60.270 61.300 0.001 0.000 1.041 44 I CB 1.728 39.789 38.000 0.100 0.000 1.235 44 I HN 0.711 nan 8.210 nan 0.000 0.423 45 L N 5.687 126.844 121.223 -0.111 0.000 2.456 45 L HA 0.338 4.680 4.340 0.004 0.000 0.257 45 L C -0.151 176.812 176.870 0.155 0.000 1.162 45 L CA -0.462 54.292 54.840 -0.143 0.000 0.808 45 L CB 0.490 42.461 42.059 -0.148 0.000 1.136 45 L HN 0.569 nan 8.230 nan 0.000 0.466 46 H N 0.177 119.406 119.070 0.265 0.000 2.640 46 H HA 0.121 4.680 4.556 0.004 0.000 0.220 46 H C -0.517 174.871 175.328 0.100 0.000 1.852 46 H CA -0.414 55.741 56.048 0.178 0.000 1.275 46 H CB -0.275 29.573 29.762 0.143 0.000 1.675 46 H HN 0.309 nan 8.280 nan 0.000 0.523 47 H N 1.686 120.811 119.070 0.091 0.000 2.502 47 H HA 0.094 4.653 4.556 0.005 0.000 0.327 47 H C 1.216 176.555 175.328 0.019 0.000 1.099 47 H CA -0.224 55.820 56.048 -0.007 0.000 1.323 47 H CB 0.846 30.563 29.762 -0.074 0.000 1.450 47 H HN 0.437 nan 8.280 nan 0.000 0.502 48 R N 2.378 122.962 120.500 0.139 0.000 2.152 48 R HA -0.134 4.209 4.340 0.004 0.000 0.232 48 R C 0.387 176.828 176.300 0.234 0.000 1.117 48 R CA 1.559 57.745 56.100 0.144 0.000 0.981 48 R CB 0.207 30.537 30.300 0.051 0.000 0.870 48 R HN 0.519 nan 8.270 nan 0.000 0.451 49 D N -0.745 119.933 120.400 0.463 0.000 2.328 49 D HA 0.074 4.717 4.640 0.004 0.000 0.221 49 D C 1.038 177.380 176.300 0.071 0.000 1.072 49 D CA 0.271 54.417 54.000 0.243 0.000 0.850 49 D CB 0.451 41.446 40.800 0.326 0.000 0.922 49 D HN 0.249 nan 8.370 nan 0.000 0.516 50 L N -0.822 120.452 121.223 0.085 0.000 2.624 50 L HA 0.152 4.494 4.340 0.004 0.000 0.222 50 L C 1.835 178.749 176.870 0.074 0.000 1.046 50 L CA -0.148 54.716 54.840 0.039 0.000 0.872 50 L CB -0.069 41.999 42.059 0.016 0.000 1.190 50 L HN -0.157 nan 8.230 nan 0.000 0.487 51 N N 1.536 120.296 118.700 0.100 0.000 2.061 51 N HA -0.215 4.527 4.740 0.004 0.000 0.193 51 N C 1.797 177.341 175.510 0.057 0.000 1.030 51 N CA 1.860 54.960 53.050 0.084 0.000 0.856 51 N CB -0.273 38.255 38.487 0.067 0.000 1.023 51 N HN 0.319 nan 8.380 nan 0.000 0.424 52 A N 0.545 123.393 122.820 0.046 0.000 2.070 52 A HA -0.058 4.265 4.320 0.004 0.000 0.220 52 A C 1.413 179.018 177.584 0.036 0.000 1.159 52 A CA 1.208 53.265 52.037 0.032 0.000 0.656 52 A CB -0.128 18.885 19.000 0.022 0.000 0.800 52 A HN 0.236 nan 8.150 nan 0.000 0.453 53 N N -0.925 117.801 118.700 0.043 0.000 2.203 53 N HA 0.195 4.938 4.740 0.004 0.000 0.207 53 N C -0.709 174.832 175.510 0.053 0.000 1.130 53 N CA 0.155 53.231 53.050 0.044 0.000 0.861 53 N CB 0.974 39.487 38.487 0.044 0.000 1.005 53 N HN 0.151 nan 8.380 nan 0.000 0.507 54 V N 1.995 121.947 119.914 0.064 0.000 2.370 54 V HA 0.382 4.505 4.120 0.004 0.000 0.283 54 V C 0.310 176.455 176.094 0.085 0.000 1.023 54 V CA -0.733 61.616 62.300 0.082 0.000 0.857 54 V CB 1.709 33.594 31.823 0.104 0.000 0.985 54 V HN 0.029 nan 8.190 nan 0.000 0.443 55 L N 6.255 127.534 121.223 0.094 0.000 2.439 55 L HA 0.473 4.815 4.340 0.004 0.000 0.259 55 L C -2.188 174.765 176.870 0.137 0.000 1.129 55 L CA -1.849 53.052 54.840 0.101 0.000 0.803 55 L CB 0.985 43.100 42.059 0.094 0.000 1.161 55 L HN 0.406 nan 8.230 nan 0.000 0.462 56 P HA 0.083 nan 4.420 nan 0.000 0.268 56 P C -0.271 177.183 177.300 0.258 0.000 1.204 56 P CA 0.096 63.300 63.100 0.173 0.000 0.768 56 P CB 0.898 32.688 31.700 0.150 0.000 0.842 57 G N 1.375 110.336 108.800 0.269 0.000 3.194 57 G HA2 0.514 4.476 3.960 0.004 0.000 0.160 57 G HA3 0.514 4.476 3.960 0.004 0.000 0.160 57 G C -1.634 173.459 174.900 0.322 0.000 1.267 57 G CA -0.120 45.214 45.100 0.390 0.000 0.962 57 G HN 0.439 nan 8.290 nan 0.000 0.612 58 Y N -0.882 119.440 120.300 0.036 0.000 2.558 58 Y HA 0.414 4.968 4.550 0.006 0.000 0.333 58 Y C -1.845 173.995 175.900 -0.101 0.000 1.125 58 Y CA -0.942 57.017 58.100 -0.235 0.000 1.039 58 Y CB 2.513 40.468 38.460 -0.842 0.000 1.331 58 Y HN 0.434 nan 8.280 nan 0.000 0.456 59 D N 3.568 123.722 120.400 -0.410 0.000 2.392 59 D HA 0.212 4.854 4.640 0.004 0.000 0.228 59 D C -0.379 175.833 176.300 -0.147 0.000 1.074 59 D CA 0.035 53.943 54.000 -0.154 0.000 0.838 59 D CB 0.475 41.148 40.800 -0.210 0.000 1.067 59 D HN 0.505 nan 8.370 nan 0.000 0.511 60 F N 2.495 122.463 119.950 0.030 0.000 2.765 60 F HA 0.291 4.821 4.527 0.005 0.000 0.302 60 F C 1.121 176.937 175.800 0.028 0.000 1.111 60 F CA -0.258 57.776 58.000 0.056 0.000 1.359 60 F CB 0.208 39.248 39.000 0.066 0.000 1.097 60 F HN 0.258 nan 8.300 nan 0.000 0.577 61 I N 0.131 120.763 120.570 0.103 0.000 2.581 61 I HA -0.063 4.110 4.170 0.004 0.000 0.285 61 I C 1.232 177.340 176.117 -0.016 0.000 1.129 61 I CA 0.280 61.585 61.300 0.009 0.000 1.397 61 I CB 0.774 38.744 38.000 -0.049 0.000 1.399 61 I HN 0.010 nan 8.210 nan 0.000 0.537 62 S N 3.832 119.527 115.700 -0.008 0.000 2.446 62 S HA -0.023 4.450 4.470 0.004 0.000 0.225 62 S C 0.837 175.441 174.600 0.005 0.000 1.016 62 S CA 0.415 58.638 58.200 0.039 0.000 0.943 62 S CB -0.170 63.126 63.200 0.159 0.000 0.786 62 S HN 0.679 nan 8.310 nan 0.000 0.508 63 N N 1.394 120.039 118.700 -0.092 0.000 2.437 63 N HA 0.161 4.903 4.740 0.004 0.000 0.259 63 N C 0.799 176.255 175.510 -0.090 0.000 0.983 63 N CA -0.019 52.987 53.050 -0.073 0.000 0.937 63 N CB 1.543 39.947 38.487 -0.138 0.000 1.122 63 N HN 0.108 nan 8.380 nan 0.000 0.499 64 S N 3.076 118.749 115.700 -0.045 0.000 2.442 64 S HA -0.164 4.308 4.470 0.004 0.000 0.236 64 S C 1.210 175.775 174.600 -0.058 0.000 1.007 64 S CA 0.892 59.066 58.200 -0.044 0.000 0.965 64 S CB -0.173 63.014 63.200 -0.022 0.000 0.773 64 S HN 0.711 nan 8.310 nan 0.000 0.504 65 Q N 0.307 120.069 119.800 -0.064 0.000 2.369 65 Q HA 0.198 4.540 4.340 0.004 0.000 0.206 65 Q C 1.816 177.743 176.000 -0.121 0.000 0.963 65 Q CA 1.074 56.829 55.803 -0.079 0.000 0.894 65 Q CB -0.280 28.422 28.738 -0.060 0.000 0.965 65 Q HN 0.655 nan 8.270 nan 0.000 0.475 66 I N -0.320 120.163 120.570 -0.145 0.000 2.810 66 I HA -0.135 4.038 4.170 0.004 0.000 0.262 66 I C 2.355 178.390 176.117 -0.138 0.000 1.131 66 I CA 0.736 61.931 61.300 -0.175 0.000 1.453 66 I CB -0.024 37.822 38.000 -0.256 0.000 1.161 66 I HN 0.134 nan 8.210 nan 0.000 0.444 67 S N 1.388 117.022 115.700 -0.110 0.000 2.406 67 S HA -0.057 4.415 4.470 0.004 0.000 0.228 67 S C 1.468 176.046 174.600 -0.038 0.000 1.020 67 S CA 0.299 58.459 58.200 -0.068 0.000 0.965 67 S CB -0.428 62.740 63.200 -0.054 0.000 0.798 67 S HN 0.416 nan 8.310 nan 0.000 0.488 68 L N 1.246 122.442 121.223 -0.044 0.000 4.001 68 L HA -0.204 4.138 4.340 0.004 0.000 0.413 68 L C 0.111 177.003 176.870 0.036 0.000 1.185 68 L CA 0.864 55.696 54.840 -0.013 0.000 0.963 68 L CB -1.993 40.053 42.059 -0.023 0.000 1.976 68 L HN 0.625 nan 8.230 nan 0.000 0.939 69 D N -1.387 119.027 120.400 0.023 0.000 2.513 69 D HA 0.341 4.983 4.640 0.004 0.000 0.222 69 D C 1.311 177.620 176.300 0.015 0.000 1.210 69 D CA 0.579 54.602 54.000 0.038 0.000 0.825 69 D CB 0.671 41.498 40.800 0.044 0.000 1.037 69 D HN 0.317 nan 8.370 nan 0.000 0.506 70 G N 0.812 109.616 108.800 0.006 0.000 2.195 70 G HA2 -0.215 3.747 3.960 0.004 0.000 0.246 70 G HA3 -0.215 3.747 3.960 0.004 0.000 0.246 70 G C -0.232 174.665 174.900 -0.006 0.000 0.984 70 G CA 0.435 45.537 45.100 0.002 0.000 0.633 70 G HN 0.796 nan 8.290 nan 0.000 0.525 71 D N -1.121 119.270 120.400 -0.015 0.000 2.643 71 D HA 0.628 5.271 4.640 0.004 0.000 0.283 71 D C 0.914 177.197 176.300 -0.028 0.000 1.242 71 D CA 0.302 54.290 54.000 -0.019 0.000 0.863 71 D CB 0.498 41.284 40.800 -0.023 0.000 1.382 71 D HN 0.758 nan 8.370 nan 0.000 0.444 72 G N -0.664 108.122 108.800 -0.024 0.000 2.679 72 G HA2 0.258 4.221 3.960 0.004 0.000 0.202 72 G HA3 0.258 4.221 3.960 0.004 0.000 0.202 72 G C -0.126 174.743 174.900 -0.051 0.000 1.566 72 G CA -0.823 44.262 45.100 -0.024 0.000 1.074 72 G HN 0.497 nan 8.290 nan 0.000 0.564 73 R N 0.717 121.189 120.500 -0.046 0.000 2.585 73 R HA 0.298 4.641 4.340 0.004 0.000 0.275 73 R C -0.697 175.519 176.300 -0.140 0.000 1.018 73 R CA 1.002 57.045 56.100 -0.095 0.000 1.072 73 R CB 0.159 30.411 30.300 -0.080 0.000 0.953 73 R HN 0.806 nan 8.270 nan 0.000 0.419 74 D N -0.474 119.714 120.400 -0.353 0.000 2.639 74 D HA 0.262 4.904 4.640 0.004 0.000 0.271 74 D C -0.450 175.214 176.300 -1.060 0.000 1.254 74 D CA -0.799 52.923 54.000 -0.463 0.000 0.810 74 D CB 0.944 41.597 40.800 -0.246 0.000 1.351 74 D HN 0.266 nan 8.370 nan 0.000 0.427 75 A N -0.091 122.261 122.820 -0.780 0.000 2.235 75 A HA 0.137 4.460 4.320 0.004 0.000 0.208 75 A C 0.439 177.769 177.584 -0.424 0.000 1.172 75 A CA 0.558 52.117 52.037 -0.796 0.000 0.786 75 A CB -0.427 18.438 19.000 -0.226 0.000 0.804 75 A HN 0.499 nan 8.150 nan 0.000 0.479 76 D N -0.054 120.162 120.400 -0.307 0.000 2.461 76 D HA 0.286 4.929 4.640 0.004 0.000 0.240 76 D C -2.417 173.866 176.300 -0.028 0.000 1.094 76 D CA -2.097 51.852 54.000 -0.086 0.000 0.868 76 D CB 1.630 42.420 40.800 -0.017 0.000 1.062 76 D HN 0.044 nan 8.370 nan 0.000 0.530 77 P HA 0.100 nan 4.420 nan 0.000 0.249 77 P C 0.118 177.494 177.300 0.128 0.000 1.544 77 P CA -0.549 62.592 63.100 0.068 0.000 0.932 77 P CB -0.651 31.109 31.700 0.101 0.000 1.524 78 F N 2.383 122.340 119.950 0.012 0.000 2.629 78 F HA 0.025 4.554 4.527 0.004 0.000 0.377 78 F C 0.779 176.595 175.800 0.026 0.000 1.101 78 F CA 0.130 58.115 58.000 -0.026 0.000 1.301 78 F CB 0.201 39.150 39.000 -0.085 0.000 1.062 78 F HN -0.141 nan 8.300 nan 0.000 0.583 79 D N 5.847 125.848 120.400 -0.666 0.000 2.374 79 D HA 0.022 4.665 4.640 0.004 0.000 0.240 79 D C 0.811 176.901 176.300 -0.349 0.000 1.229 79 D CA 0.025 53.827 54.000 -0.329 0.000 0.895 79 D CB 0.548 41.282 40.800 -0.109 0.000 1.046 79 D HN 0.533 nan 8.370 nan 0.000 0.498 80 E N 2.485 122.681 120.200 -0.007 0.000 2.338 80 E HA 0.084 4.436 4.350 0.004 0.000 0.197 80 E C 0.991 177.766 176.600 0.292 0.000 1.007 80 E CA 0.670 57.202 56.400 0.219 0.000 0.849 80 E CB -0.217 29.602 29.700 0.198 0.000 0.774 80 E HN 0.733 nan 8.360 nan 0.000 0.506 81 G N 2.743 111.624 108.800 0.135 0.000 3.355 81 G HA2 -0.102 3.861 3.960 0.004 0.000 0.686 81 G HA3 -0.102 3.861 3.960 0.004 0.000 0.686 81 G C -0.436 174.403 174.900 -0.102 0.000 1.097 81 G CA -0.176 44.826 45.100 -0.164 0.000 0.881 81 G HN 0.158 nan 8.290 nan 0.000 0.550 82 D N 0.801 121.052 120.400 -0.247 0.000 2.395 82 D HA 0.096 4.738 4.640 0.004 0.000 0.226 82 D C 1.359 177.582 176.300 -0.129 0.000 1.146 82 D CA -0.317 53.572 54.000 -0.186 0.000 0.830 82 D CB -0.197 40.510 40.800 -0.155 0.000 0.958 82 D HN 0.803 nan 8.370 nan 0.000 0.501 83 W N 1.823 123.012 121.300 -0.184 0.000 2.253 83 W HA 0.321 4.984 4.660 0.004 0.000 0.348 83 W C -0.742 175.791 176.519 0.023 0.000 1.267 83 W CA -0.715 56.535 57.345 -0.158 0.000 1.298 83 W CB -0.494 28.856 29.460 -0.184 0.000 1.181 83 W HN -0.022 nan 8.180 nan 0.000 0.585 84 F N -0.234 119.687 119.950 -0.049 0.000 2.741 84 F HA 0.663 5.192 4.527 0.004 0.000 0.313 84 F C -1.621 174.187 175.800 0.014 0.000 1.153 84 F CA -1.264 56.605 58.000 -0.219 0.000 0.931 84 F CB 1.445 40.289 39.000 -0.260 0.000 1.335 84 F HN 0.316 nan 8.300 nan 0.000 0.460 85 D N -0.102 120.419 120.400 0.201 0.000 2.664 85 D HA 0.245 4.888 4.640 0.004 0.000 0.292 85 D C -0.826 175.559 176.300 0.142 0.000 1.214 85 D CA -0.300 53.738 54.000 0.063 0.000 0.932 85 D CB 1.998 42.851 40.800 0.089 0.000 1.420 85 D HN 0.788 nan 8.370 nan 0.000 0.471 86 N N 1.059 119.750 118.700 -0.015 0.000 2.716 86 N HA -0.215 4.528 4.740 0.004 0.000 0.250 86 N C -0.393 175.339 175.510 0.369 0.000 1.033 86 N CA 1.051 54.174 53.050 0.121 0.000 0.727 86 N CB -0.932 37.669 38.487 0.190 0.000 0.950 86 N HN 0.525 nan 8.380 nan 0.000 0.541 87 W N -3.375 118.051 121.300 0.210 0.000 5.538 87 W HA -0.340 4.323 4.660 0.004 0.000 0.377 87 W C 1.455 177.969 176.519 -0.008 0.000 1.406 87 W CA 0.430 57.861 57.345 0.143 0.000 0.940 87 W CB -2.368 27.132 29.460 0.067 0.000 2.536 87 W HN 0.535 nan 8.180 nan 0.000 1.504 88 A N -0.854 122.045 122.820 0.133 0.000 2.076 88 A HA -0.139 4.183 4.320 0.004 0.000 0.220 88 A C 1.609 179.011 177.584 -0.302 0.000 1.160 88 A CA 1.812 53.804 52.037 -0.075 0.000 0.653 88 A CB -0.425 18.539 19.000 -0.061 0.000 0.801 88 A HN 0.436 nan 8.150 nan 0.000 0.455 89 c N -0.851 117.388 118.600 -0.601 0.000 2.778 89 c HA 0.561 5.133 4.570 0.004 0.000 0.294 89 c C 1.303 175.252 174.090 -0.235 0.000 1.331 89 c CA -0.150 55.849 56.329 -0.549 0.000 1.741 89 c CB -1.671 40.264 42.510 -0.959 0.000 2.106 89 c HN 1.130 nan 8.230 nan 0.000 0.603 90 G N -0.073 108.682 108.800 -0.075 0.000 2.710 90 G HA2 0.382 4.344 3.960 0.004 0.000 0.668 90 G HA3 0.382 4.344 3.960 0.004 0.000 0.668 90 G C 0.506 175.477 174.900 0.117 0.000 1.320 90 G CA -0.212 44.897 45.100 0.015 0.000 0.860 90 G HN 1.515 nan 8.290 nan 0.000 0.538 91 G N -1.174 107.655 108.800 0.050 0.000 2.157 91 G HA2 -0.113 3.850 3.960 0.004 0.000 0.248 91 G HA3 -0.113 3.850 3.960 0.004 0.000 0.248 91 G C 0.645 175.497 174.900 -0.081 0.000 0.979 91 G CA 1.329 46.463 45.100 0.056 0.000 0.650 91 G HN 1.516 nan 8.290 nan 0.000 0.529 92 R N 1.225 121.498 120.500 -0.378 0.000 2.538 92 R HA 0.293 4.635 4.340 0.004 0.000 0.282 92 R C -1.161 174.769 176.300 -0.616 0.000 1.009 92 R CA 0.002 55.405 56.100 -1.161 0.000 1.063 92 R CB 0.438 30.117 30.300 -1.035 0.000 0.945 92 R HN 0.144 nan 8.270 nan 0.000 0.414 93 P HA 0.092 nan 4.420 nan 0.000 0.262 93 P C -0.970 176.304 177.300 -0.043 0.000 1.651 93 P CA -0.287 62.378 63.100 -0.724 0.000 1.119 93 P CB 0.207 31.662 31.700 -0.407 0.000 1.552 94 D N 2.553 123.008 120.400 0.092 0.000 2.502 94 D HA -0.038 4.605 4.640 0.004 0.000 0.249 94 D C -1.249 175.330 176.300 0.464 0.000 1.188 94 D CA -1.244 52.908 54.000 0.253 0.000 0.890 94 D CB 1.144 42.068 40.800 0.206 0.000 1.140 94 D HN 0.047 nan 8.370 nan 0.000 0.505 95 P HA -0.111 nan 4.420 nan 0.000 0.219 95 P C 1.075 178.455 177.300 0.134 0.000 1.146 95 P CA 1.023 64.265 63.100 0.237 0.000 0.808 95 P CB 0.184 31.967 31.700 0.139 0.000 0.779 96 R N -0.321 120.259 120.500 0.133 0.000 2.276 96 R HA 0.047 4.389 4.340 0.004 0.000 0.203 96 R C 1.546 177.899 176.300 0.087 0.000 1.017 96 R CA 0.804 56.950 56.100 0.077 0.000 1.010 96 R CB -0.122 30.221 30.300 0.071 0.000 0.900 96 R HN 0.280 nan 8.270 nan 0.000 0.469 97 K N -0.139 120.367 120.400 0.176 0.000 2.374 97 K HA 0.036 4.359 4.320 0.004 0.000 0.202 97 K C 1.175 177.805 176.600 0.051 0.000 1.040 97 K CA -0.084 56.344 56.287 0.235 0.000 1.085 97 K CB 0.682 33.391 32.500 0.349 0.000 0.873 97 K HN 0.122 nan 8.250 nan 0.000 0.539 98 E N 2.198 122.150 120.200 -0.412 0.000 2.077 98 E HA -0.156 4.196 4.350 0.004 0.000 0.193 98 E C 0.326 176.554 176.600 -0.621 0.000 0.989 98 E CA 1.095 56.708 56.400 -1.311 0.000 0.800 98 E CB 0.372 29.303 29.700 -1.283 0.000 0.746 98 E HN 0.221 nan 8.360 nan 0.000 0.452 99 R N -1.529 118.663 120.500 -0.514 0.000 2.734 99 R HA 0.553 4.896 4.340 0.004 0.000 0.271 99 R C -1.455 174.291 176.300 -0.923 0.000 1.021 99 R CA -0.865 54.761 56.100 -0.791 0.000 0.893 99 R CB 1.671 31.692 30.300 -0.465 0.000 1.244 99 R HN -0.046 nan 8.270 nan 0.000 0.464 100 S N 0.196 115.212 115.700 -1.141 0.000 2.533 100 S HA 0.317 4.789 4.470 0.004 0.000 0.271 100 S C -1.483 172.895 174.600 -0.370 0.000 1.143 100 S CA -0.778 57.035 58.200 -0.645 0.000 0.891 100 S CB 1.656 64.522 63.200 -0.557 0.000 1.105 100 S HN 0.614 nan 8.310 nan 0.000 0.468 101 D N 2.101 122.371 120.400 -0.216 0.000 2.357 101 D HA 0.272 4.914 4.640 0.004 0.000 0.242 101 D C 0.126 176.318 176.300 -0.179 0.000 1.153 101 D CA 0.313 54.230 54.000 -0.140 0.000 0.918 101 D CB 0.828 41.563 40.800 -0.108 0.000 1.181 101 D HN 0.461 nan 8.370 nan 0.000 0.435 102 S N -0.112 115.441 115.700 -0.245 0.000 2.552 102 S HA 0.011 4.484 4.470 0.004 0.000 0.289 102 S C 1.515 175.650 174.600 -0.776 0.000 1.304 102 S CA -0.229 57.590 58.200 -0.633 0.000 1.063 102 S CB 0.614 63.079 63.200 -1.226 0.000 0.848 102 S HN 0.505 nan 8.310 nan 0.000 0.499 103 S N 2.795 118.137 115.700 -0.596 0.000 2.414 103 S HA -0.089 4.383 4.470 0.004 0.000 0.227 103 S C 0.539 175.035 174.600 -0.174 0.000 1.022 103 S CA 0.237 58.262 58.200 -0.291 0.000 0.958 103 S CB -0.945 62.189 63.200 -0.109 0.000 0.797 103 S HN 0.920 nan 8.310 nan 0.000 0.493 104 W N 1.501 122.830 121.300 0.047 0.000 5.692 104 W HA -0.250 4.413 4.660 0.004 0.000 0.371 104 W C 1.208 177.770 176.519 0.071 0.000 1.354 104 W CA 0.431 57.791 57.345 0.026 0.000 0.955 104 W CB -2.615 26.851 29.460 0.010 0.000 2.465 104 W HN 0.556 nan 8.180 nan 0.000 1.554 105 H N 0.505 119.631 119.070 0.094 0.000 2.319 105 H HA -0.143 4.415 4.556 0.004 0.000 0.299 105 H C 2.196 177.588 175.328 0.106 0.000 1.092 105 H CA 2.392 58.479 56.048 0.065 0.000 1.302 105 H CB -0.491 29.266 29.762 -0.009 0.000 1.373 105 H HN 0.341 nan 8.280 nan 0.000 0.497 106 G N -0.548 108.383 108.800 0.218 0.000 2.450 106 G HA2 -0.227 3.735 3.960 0.004 0.000 0.220 106 G HA3 -0.227 3.735 3.960 0.004 0.000 0.220 106 G C 1.959 176.913 174.900 0.089 0.000 1.130 106 G CA 0.926 46.112 45.100 0.143 0.000 0.760 106 G HN 0.401 nan 8.290 nan 0.000 0.557 107 S N -0.782 114.983 115.700 0.109 0.000 2.395 107 S HA -0.034 4.438 4.470 0.004 0.000 0.225 107 S C 1.992 176.607 174.600 0.025 0.000 1.027 107 S CA 0.535 58.768 58.200 0.055 0.000 0.965 107 S CB -0.375 62.857 63.200 0.053 0.000 0.812 107 S HN 0.545 nan 8.310 nan 0.000 0.482 108 H N 1.251 120.305 119.070 -0.025 0.000 2.321 108 H HA -0.013 4.545 4.556 0.004 0.000 0.300 108 H C 2.082 177.361 175.328 -0.082 0.000 1.087 108 H CA 1.611 57.624 56.048 -0.058 0.000 1.319 108 H CB -0.290 29.433 29.762 -0.066 0.000 1.379 108 H HN 0.181 nan 8.280 nan 0.000 0.501 109 V N 1.258 121.194 119.914 0.037 0.000 2.261 109 V HA -0.269 3.854 4.120 0.004 0.000 0.246 109 V C 3.057 179.146 176.094 -0.008 0.000 1.047 109 V CA 1.686 63.981 62.300 -0.008 0.000 1.015 109 V CB -1.230 30.560 31.823 -0.054 0.000 0.642 109 V HN 0.566 nan 8.190 nan 0.000 0.446 110 A N 0.453 123.275 122.820 0.003 0.000 1.908 110 A HA -0.141 4.181 4.320 0.004 0.000 0.218 110 A C 2.402 179.978 177.584 -0.014 0.000 1.181 110 A CA 2.063 54.105 52.037 0.009 0.000 0.627 110 A CB -1.250 17.765 19.000 0.025 0.000 0.818 110 A HN 0.558 nan 8.150 nan 0.000 0.445 111 G N -1.404 107.362 108.800 -0.056 0.000 2.432 111 G HA2 -0.115 3.847 3.960 0.004 0.000 0.219 111 G HA3 -0.115 3.847 3.960 0.004 0.000 0.219 111 G C 1.513 176.408 174.900 -0.008 0.000 1.135 111 G CA 1.567 46.629 45.100 -0.064 0.000 0.767 111 G HN 0.439 nan 8.290 nan 0.000 0.550 112 T N 1.185 115.717 114.554 -0.038 0.000 2.788 112 T HA -0.022 4.331 4.350 0.004 0.000 0.268 112 T C 2.355 177.050 174.700 -0.009 0.000 1.044 112 T CA 0.853 62.951 62.100 -0.004 0.000 1.139 112 T CB -0.085 68.706 68.868 -0.128 0.000 0.867 112 T HN 0.270 nan 8.240 nan 0.000 0.454 113 I N 0.518 121.081 120.570 -0.012 0.000 2.233 113 I HA 0.039 4.211 4.170 0.004 0.000 0.243 113 I C 1.667 177.800 176.117 0.027 0.000 1.093 113 I CA 0.981 62.281 61.300 0.001 0.000 1.380 113 I CB 0.031 38.037 38.000 0.010 0.000 1.067 113 I HN 0.164 nan 8.210 nan 0.000 0.413 114 A N 0.312 123.155 122.820 0.038 0.000 3.019 114 A HA 0.659 4.982 4.320 0.004 0.000 0.202 114 A C 0.248 177.862 177.584 0.051 0.000 0.924 114 A CA -0.292 51.778 52.037 0.056 0.000 1.156 114 A CB -0.531 18.495 19.000 0.043 0.000 1.265 114 A HN 0.126 nan 8.150 nan 0.000 0.526 115 A N 0.083 122.931 122.820 0.048 0.000 2.555 115 A HA 0.447 4.769 4.320 0.004 0.000 0.233 115 A C 0.585 178.181 177.584 0.020 0.000 1.060 115 A CA 0.298 52.350 52.037 0.026 0.000 0.759 115 A CB -0.042 18.984 19.000 0.044 0.000 0.995 115 A HN 1.060 nan 8.150 nan 0.000 0.506 116 V N 3.143 123.061 119.914 0.007 0.000 2.529 116 V HA 0.245 4.367 4.120 0.004 0.000 0.292 116 V C 0.799 176.830 176.094 -0.105 0.000 1.028 116 V CA 0.548 62.834 62.300 -0.022 0.000 1.074 116 V CB 0.361 32.185 31.823 0.002 0.000 0.958 116 V HN 0.945 nan 8.190 nan 0.000 0.481 117 T N 4.588 118.995 114.554 -0.245 0.000 2.908 117 T HA 0.410 4.763 4.350 0.004 0.000 0.290 117 T C 0.521 174.919 174.700 -0.504 0.000 1.034 117 T CA -0.493 61.306 62.100 -0.503 0.000 1.010 117 T CB 1.103 69.346 68.868 -1.042 0.000 1.068 117 T HN 0.731 nan 8.240 nan 0.000 0.481 118 N N 1.961 120.384 118.700 -0.461 0.000 2.776 118 N HA -0.142 4.601 4.740 0.004 0.000 0.250 118 N C 0.135 175.524 175.510 -0.202 0.000 1.112 118 N CA 0.804 53.653 53.050 -0.336 0.000 0.733 118 N CB -0.940 37.327 38.487 -0.368 0.000 1.097 118 N HN 0.821 nan 8.380 nan 0.000 0.558 119 N N -1.191 117.412 118.700 -0.160 0.000 2.275 119 N HA 0.220 4.963 4.740 0.004 0.000 0.236 119 N C 1.140 176.610 175.510 -0.067 0.000 1.154 119 N CA 0.984 53.979 53.050 -0.092 0.000 0.866 119 N CB 0.292 38.742 38.487 -0.061 0.000 1.093 119 N HN 0.590 nan 8.380 nan 0.000 0.515 120 R N 0.519 120.966 120.500 -0.087 0.000 2.248 120 R HA -0.252 4.090 4.340 0.004 0.000 0.154 120 R C 0.882 177.148 176.300 -0.057 0.000 0.881 120 R CA 1.738 57.795 56.100 -0.071 0.000 1.877 120 R CB -2.862 27.407 30.300 -0.053 0.000 0.832 120 R HN 0.680 nan 8.270 nan 0.000 0.665 121 I N -2.231 118.325 120.570 -0.023 0.000 2.662 121 I HA 0.653 4.826 4.170 0.004 0.000 0.291 121 I C 1.692 177.799 176.117 -0.017 0.000 1.046 121 I CA 0.255 61.562 61.300 0.010 0.000 1.361 121 I CB 1.305 39.358 38.000 0.088 0.000 1.429 121 I HN 1.696 nan 8.210 nan 0.000 0.558 122 G N 3.742 112.475 108.800 -0.112 0.000 2.561 122 G HA2 -0.204 3.759 3.960 0.004 0.000 0.289 122 G HA3 -0.204 3.759 3.960 0.004 0.000 0.289 122 G C 0.068 174.805 174.900 -0.273 0.000 1.169 122 G CA 0.942 45.742 45.100 -0.500 0.000 0.980 122 G HN 1.668 nan 8.290 nan 0.000 0.550 123 V N -2.384 117.461 119.914 -0.115 0.000 3.145 123 V HA 1.025 5.148 4.120 0.004 0.000 0.311 123 V C 0.543 176.684 176.094 0.079 0.000 1.238 123 V CA 0.136 62.444 62.300 0.013 0.000 1.066 123 V CB 1.105 32.949 31.823 0.034 0.000 1.144 123 V HN 2.593 nan 8.190 nan 0.000 0.465 124 A N -0.654 122.301 122.820 0.226 0.000 2.313 124 A HA 0.988 5.311 4.320 0.004 0.000 0.323 124 A C 0.106 177.897 177.584 0.345 0.000 1.133 124 A CA -0.263 51.888 52.037 0.190 0.000 0.847 124 A CB 1.235 20.366 19.000 0.219 0.000 1.308 124 A HN 1.958 nan 8.150 nan 0.000 0.475 125 G N -1.117 107.787 108.800 0.173 0.000 2.448 125 G HA2 0.479 4.442 3.960 0.004 0.000 0.324 125 G HA3 0.479 4.442 3.960 0.004 0.000 0.324 125 G C 0.528 175.496 174.900 0.113 0.000 1.203 125 G CA -0.204 44.990 45.100 0.158 0.000 0.954 125 G HN 0.648 nan 8.290 nan 0.000 0.480 126 V N 1.369 121.237 119.914 -0.077 0.000 2.287 126 V HA -0.087 4.036 4.120 0.004 0.000 0.248 126 V C 2.145 178.371 176.094 0.220 0.000 1.053 126 V CA 2.399 64.685 62.300 -0.023 0.000 1.027 126 V CB -0.463 31.286 31.823 -0.125 0.000 0.646 126 V HN 0.854 nan 8.190 nan 0.000 0.447 127 A N -0.717 122.156 122.820 0.087 0.000 3.158 127 A HA 0.454 4.777 4.320 0.004 0.000 0.319 127 A C 0.688 178.244 177.584 -0.045 0.000 1.204 127 A CA -0.514 51.530 52.037 0.012 0.000 0.992 127 A CB -0.498 18.505 19.000 0.004 0.000 1.110 127 A HN 0.623 nan 8.150 nan 0.000 0.519 128 Y N -1.503 118.755 120.300 -0.070 0.000 2.616 128 Y HA 0.240 4.793 4.550 0.005 0.000 0.296 128 Y C 1.441 177.278 175.900 -0.105 0.000 1.154 128 Y CA 0.534 58.555 58.100 -0.131 0.000 1.325 128 Y CB -0.360 37.942 38.460 -0.264 0.000 1.007 128 Y HN 0.299 nan 8.280 nan 0.000 0.542 129 G N 0.193 108.841 108.800 -0.253 0.000 2.880 129 G HA2 0.334 4.297 3.960 0.004 0.000 0.209 129 G HA3 0.334 4.297 3.960 0.004 0.000 0.209 129 G C 0.709 175.577 174.900 -0.054 0.000 1.157 129 G CA 0.179 45.200 45.100 -0.131 0.000 0.779 129 G HN 0.628 nan 8.290 nan 0.000 0.539 130 A N 0.073 122.869 122.820 -0.041 0.000 2.259 130 A HA 0.724 5.047 4.320 0.004 0.000 0.278 130 A C 0.026 177.616 177.584 0.010 0.000 1.107 130 A CA -0.261 51.770 52.037 -0.011 0.000 0.828 130 A CB 0.811 19.807 19.000 -0.007 0.000 1.111 130 A HN 0.071 nan 8.150 nan 0.000 0.498 131 K N -0.105 120.304 120.400 0.016 0.000 2.318 131 K HA 0.585 4.907 4.320 0.004 0.000 0.249 131 K C -1.357 175.265 176.600 0.037 0.000 0.942 131 K CA -0.612 55.693 56.287 0.029 0.000 0.808 131 K CB 1.944 34.462 32.500 0.030 0.000 1.189 131 K HN 0.346 nan 8.250 nan 0.000 0.428 132 V N 2.020 121.965 119.914 0.052 0.000 2.483 132 V HA 0.310 4.432 4.120 0.004 0.000 0.295 132 V C -0.351 175.797 176.094 0.091 0.000 1.035 132 V CA -0.922 61.417 62.300 0.064 0.000 0.896 132 V CB 1.933 33.794 31.823 0.063 0.000 0.986 132 V HN 0.393 nan 8.190 nan 0.000 0.447 133 V N 7.759 127.738 119.914 0.107 0.000 2.311 133 V HA 0.345 4.468 4.120 0.004 0.000 0.275 133 V C -2.367 173.848 176.094 0.203 0.000 1.022 133 V CA -1.869 60.532 62.300 0.167 0.000 0.830 133 V CB 1.607 33.531 31.823 0.169 0.000 1.012 133 V HN 0.761 nan 8.190 nan 0.000 0.452 134 P HA 0.246 nan 4.420 nan 0.000 0.282 134 P C -0.605 176.852 177.300 0.261 0.000 1.274 134 P CA -0.158 63.061 63.100 0.198 0.000 0.770 134 P CB 1.094 32.892 31.700 0.164 0.000 0.867 135 V N 5.330 125.396 119.914 0.254 0.000 2.275 135 V HA 0.291 4.414 4.120 0.004 0.000 0.272 135 V C 0.831 177.062 176.094 0.228 0.000 1.028 135 V CA -0.627 61.854 62.300 0.302 0.000 0.810 135 V CB 0.412 32.398 31.823 0.272 0.000 1.043 135 V HN 0.449 nan 8.190 nan 0.000 0.453 136 R N 3.845 124.484 120.500 0.231 0.000 2.296 136 R HA 0.514 4.857 4.340 0.004 0.000 0.323 136 R C 0.646 177.057 176.300 0.184 0.000 1.067 136 R CA 0.515 56.710 56.100 0.159 0.000 0.946 136 R CB 0.815 31.176 30.300 0.102 0.000 0.991 136 R HN 0.761 nan 8.270 nan 0.000 0.448 137 A N 5.838 128.736 122.820 0.130 0.000 2.600 137 A HA 0.284 4.607 4.320 0.004 0.000 0.252 137 A C -0.309 177.305 177.584 0.050 0.000 1.200 137 A CA -0.306 51.803 52.037 0.119 0.000 0.981 137 A CB 0.592 19.663 19.000 0.118 0.000 1.207 137 A HN 0.557 nan 8.150 nan 0.000 0.577 138 L N -0.403 120.834 121.223 0.023 0.000 2.365 138 L HA 0.744 5.087 4.340 0.004 0.000 0.273 138 L C 0.571 177.412 176.870 -0.049 0.000 1.000 138 L CA -0.518 54.307 54.840 -0.024 0.000 0.819 138 L CB 2.025 44.064 42.059 -0.034 0.000 1.284 138 L HN 0.251 nan 8.230 nan 0.000 0.418 139 G N 1.466 110.214 108.800 -0.087 0.000 3.214 139 G HA2 0.328 4.290 3.960 0.004 0.000 0.188 139 G HA3 0.328 4.290 3.960 0.004 0.000 0.188 139 G C -1.074 173.748 174.900 -0.131 0.000 1.126 139 G CA -0.781 44.257 45.100 -0.103 0.000 0.796 139 G HN 0.487 nan 8.290 nan 0.000 0.631 140 R N -0.505 119.900 120.500 -0.159 0.000 2.458 140 R HA 0.291 4.633 4.340 0.004 0.000 0.303 140 R C -0.005 176.179 176.300 -0.192 0.000 1.013 140 R CA 0.805 56.794 56.100 -0.185 0.000 1.026 140 R CB -0.571 29.582 30.300 -0.246 0.000 0.948 140 R HN 0.788 nan 8.270 nan 0.000 0.417 141 c N 2.063 120.542 118.600 -0.201 0.000 4.617 141 c HA -0.144 4.428 4.570 0.004 0.000 0.260 141 c C 1.071 175.085 174.090 -0.127 0.000 1.288 141 c CA 0.263 56.465 56.329 -0.212 0.000 1.668 141 c CB -2.461 39.908 42.510 -0.234 0.000 1.518 141 c HN 1.398 nan 8.230 nan 0.000 0.708 142 G N -0.412 108.321 108.800 -0.112 0.000 2.513 142 G HA2 0.465 4.427 3.960 0.004 0.000 0.227 142 G HA3 0.465 4.427 3.960 0.004 0.000 0.227 142 G C -0.065 174.794 174.900 -0.069 0.000 1.176 142 G CA 0.355 45.408 45.100 -0.077 0.000 0.967 142 G HN 2.364 nan 8.290 nan 0.000 0.587 143 G N -2.171 106.623 108.800 -0.010 0.000 2.684 143 G HA2 0.665 4.628 3.960 0.004 0.000 0.290 143 G HA3 0.665 4.628 3.960 0.004 0.000 0.290 143 G C -1.411 173.578 174.900 0.148 0.000 1.425 143 G CA -0.505 44.590 45.100 -0.010 0.000 0.822 143 G HN 0.854 nan 8.290 nan 0.000 0.482 144 Y N 0.370 120.707 120.300 0.062 0.000 2.359 144 Y HA 0.355 4.907 4.550 0.004 0.000 0.330 144 Y C 1.923 177.876 175.900 0.088 0.000 1.143 144 Y CA -0.400 57.736 58.100 0.060 0.000 1.318 144 Y CB 0.426 38.915 38.460 0.048 0.000 1.234 144 Y HN 0.815 nan 8.280 nan 0.000 0.522 145 D N 0.779 121.311 120.400 0.220 0.000 2.133 145 D HA -0.226 4.417 4.640 0.004 0.000 0.195 145 D C 1.960 178.314 176.300 0.091 0.000 0.997 145 D CA 2.165 56.230 54.000 0.108 0.000 0.840 145 D CB -0.305 40.422 40.800 -0.121 0.000 0.947 145 D HN 0.563 nan 8.370 nan 0.000 0.452 146 S N 0.016 115.772 115.700 0.094 0.000 2.402 146 S HA -0.137 4.336 4.470 0.004 0.000 0.229 146 S C 1.506 176.202 174.600 0.160 0.000 1.021 146 S CA 1.549 59.805 58.200 0.093 0.000 0.974 146 S CB -0.020 63.220 63.200 0.067 0.000 0.800 146 S HN 0.503 nan 8.310 nan 0.000 0.484 147 D N 1.800 122.337 120.400 0.229 0.000 2.149 147 D HA 0.116 4.758 4.640 0.004 0.000 0.201 147 D C 1.890 178.279 176.300 0.148 0.000 0.972 147 D CA 0.810 54.954 54.000 0.239 0.000 0.835 147 D CB -0.348 40.596 40.800 0.240 0.000 0.966 147 D HN 0.439 nan 8.370 nan 0.000 0.476 148 I N 1.127 121.793 120.570 0.159 0.000 2.226 148 I HA -0.261 3.912 4.170 0.004 0.000 0.245 148 I C 2.466 178.643 176.117 0.101 0.000 1.100 148 I CA 1.270 62.657 61.300 0.146 0.000 1.374 148 I CB -0.224 37.946 38.000 0.283 0.000 1.057 148 I HN 0.006 nan 8.210 nan 0.000 0.413 149 S N -0.091 115.676 115.700 0.112 0.000 2.387 149 S HA -0.148 4.325 4.470 0.004 0.000 0.226 149 S C 1.668 176.301 174.600 0.056 0.000 1.026 149 S CA 0.999 59.246 58.200 0.079 0.000 0.972 149 S CB -0.383 62.834 63.200 0.029 0.000 0.814 149 S HN 0.316 nan 8.310 nan 0.000 0.477 150 D N 2.248 122.679 120.400 0.051 0.000 2.117 150 D HA 0.032 4.675 4.640 0.004 0.000 0.197 150 D C 2.200 178.361 176.300 -0.231 0.000 0.987 150 D CA 1.450 55.496 54.000 0.077 0.000 0.829 150 D CB -1.050 39.884 40.800 0.224 0.000 0.961 150 D HN 0.541 nan 8.370 nan 0.000 0.460 151 G N 1.207 109.600 108.800 -0.678 0.000 2.418 151 G HA2 -0.205 3.758 3.960 0.004 0.000 0.217 151 G HA3 -0.205 3.758 3.960 0.004 0.000 0.217 151 G C 1.693 176.403 174.900 -0.316 0.000 1.158 151 G CA 1.216 45.601 45.100 -1.191 0.000 0.771 151 G HN 0.372 nan 8.290 nan 0.000 0.545 152 L N -1.570 119.600 121.223 -0.087 0.000 2.141 152 L HA 0.114 4.457 4.340 0.004 0.000 0.209 152 L C 2.499 179.430 176.870 0.102 0.000 1.094 152 L CA 1.613 56.477 54.840 0.040 0.000 0.763 152 L CB -1.071 41.035 42.059 0.080 0.000 0.908 152 L HN 0.141 nan 8.230 nan 0.000 0.437 153 Y N -0.519 119.776 120.300 -0.008 0.000 2.163 153 Y HA -0.213 4.338 4.550 0.001 0.000 0.288 153 Y C 2.370 178.311 175.900 0.069 0.000 1.136 153 Y CA 1.301 59.417 58.100 0.027 0.000 1.147 153 Y CB -0.925 37.558 38.460 0.039 0.000 0.987 153 Y HN 0.370 nan 8.280 nan 0.000 0.509 154 W N 1.006 122.202 121.300 -0.174 0.000 2.338 154 W HA -0.227 4.436 4.660 0.006 0.000 0.304 154 W C 2.439 178.883 176.519 -0.126 0.000 1.212 154 W CA 2.912 60.158 57.345 -0.166 0.000 1.264 154 W CB -0.665 28.840 29.460 0.075 0.000 1.142 154 W HN 0.150 nan 8.180 nan 0.000 0.512 155 A N 0.484 123.328 122.820 0.039 0.000 1.940 155 A HA -0.100 4.223 4.320 0.004 0.000 0.219 155 A C 2.041 179.494 177.584 -0.218 0.000 1.176 155 A CA 2.409 54.400 52.037 -0.077 0.000 0.631 155 A CB -1.425 17.616 19.000 0.067 0.000 0.814 155 A HN 0.439 nan 8.150 nan 0.000 0.446 156 A N -2.489 120.218 122.820 -0.188 0.000 2.169 156 A HA 0.413 4.736 4.320 0.004 0.000 0.212 156 A C 1.741 179.170 177.584 -0.259 0.000 1.153 156 A CA 1.394 53.329 52.037 -0.171 0.000 0.756 156 A CB -0.499 18.454 19.000 -0.078 0.000 0.813 156 A HN 1.827 nan 8.150 nan 0.000 0.471 157 G N -2.368 106.185 108.800 -0.411 0.000 2.205 157 G HA2 0.074 4.037 3.960 0.004 0.000 0.180 157 G HA3 0.074 4.037 3.960 0.004 0.000 0.180 157 G C 0.593 175.213 174.900 -0.467 0.000 1.004 157 G CA -0.008 44.847 45.100 -0.409 0.000 0.670 157 G HN 1.220 nan 8.290 nan 0.000 0.496 158 G N -0.219 108.121 108.800 -0.766 0.000 2.527 158 G HA2 0.497 4.459 3.960 0.004 0.000 0.248 158 G HA3 0.497 4.459 3.960 0.004 0.000 0.248 158 G C 0.064 174.674 174.900 -0.484 0.000 1.231 158 G CA -0.128 44.276 45.100 -1.160 0.000 0.838 158 G HN 0.474 nan 8.290 nan 0.000 0.570 159 R N 1.582 122.002 120.500 -0.134 0.000 2.265 159 R HA 0.342 4.685 4.340 0.004 0.000 0.319 159 R C -0.527 175.916 176.300 0.238 0.000 1.006 159 R CA -0.656 55.500 56.100 0.093 0.000 0.880 159 R CB 0.516 30.864 30.300 0.080 0.000 1.077 159 R HN 0.257 nan 8.270 nan 0.000 0.454 160 I N 3.708 124.441 120.570 0.271 0.000 2.354 160 I HA 0.249 4.421 4.170 0.004 0.000 0.292 160 I C 0.526 176.718 176.117 0.125 0.000 0.989 160 I CA -0.783 60.664 61.300 0.244 0.000 1.188 160 I CB 1.317 39.495 38.000 0.297 0.000 1.342 160 I HN 0.735 nan 8.210 nan 0.000 0.457 161 A N 4.276 127.160 122.820 0.106 0.000 2.546 161 A HA 0.428 4.751 4.320 0.004 0.000 0.243 161 A C 1.272 178.871 177.584 0.024 0.000 1.063 161 A CA 0.855 52.929 52.037 0.062 0.000 0.757 161 A CB -0.262 18.774 19.000 0.060 0.000 0.991 161 A HN 1.397 nan 8.150 nan 0.000 0.503 162 G N 1.164 109.968 108.800 0.007 0.000 2.176 162 G HA2 -0.202 3.761 3.960 0.004 0.000 0.253 162 G HA3 -0.202 3.761 3.960 0.004 0.000 0.253 162 G C 0.056 174.915 174.900 -0.068 0.000 0.979 162 G CA 0.355 45.446 45.100 -0.015 0.000 0.641 162 G HN 0.898 nan 8.290 nan 0.000 0.530 163 I N 2.236 122.730 120.570 -0.127 0.000 2.509 163 I HA 0.376 4.549 4.170 0.004 0.000 0.293 163 I C -1.877 174.149 176.117 -0.152 0.000 1.020 163 I CA -2.489 58.606 61.300 -0.342 0.000 1.088 163 I CB 2.209 39.802 38.000 -0.679 0.000 1.267 163 I HN -0.121 nan 8.210 nan 0.000 0.430 164 P HA 0.053 nan 4.420 nan 0.000 0.269 164 P C -0.554 176.876 177.300 0.217 0.000 1.215 164 P CA -0.221 62.920 63.100 0.068 0.000 0.780 164 P CB 0.565 32.334 31.700 0.116 0.000 0.898 165 E N 1.465 121.756 120.200 0.151 0.000 2.442 165 E HA -0.034 4.319 4.350 0.004 0.000 0.262 165 E C 0.431 177.096 176.600 0.109 0.000 1.004 165 E CA 0.207 56.671 56.400 0.108 0.000 0.928 165 E CB 0.170 29.884 29.700 0.023 0.000 0.937 165 E HN 0.329 nan 8.360 nan 0.000 0.446 166 N N 2.304 120.906 118.700 -0.164 0.000 2.405 166 N HA -0.048 4.695 4.740 0.004 0.000 0.260 166 N C 0.741 176.108 175.510 -0.238 0.000 1.152 166 N CA 0.043 52.826 53.050 -0.445 0.000 0.948 166 N CB 0.570 38.243 38.487 -1.356 0.000 1.111 166 N HN 0.254 nan 8.380 nan 0.000 0.485 167 R N 3.127 123.574 120.500 -0.089 0.000 2.189 167 R HA 0.132 4.475 4.340 0.004 0.000 0.218 167 R C -0.433 175.815 176.300 -0.087 0.000 1.074 167 R CA 1.225 57.292 56.100 -0.056 0.000 0.991 167 R CB 0.037 30.343 30.300 0.009 0.000 0.883 167 R HN 0.505 nan 8.270 nan 0.000 0.457 168 N N 1.511 120.134 118.700 -0.130 0.000 2.813 168 N HA 0.224 4.967 4.740 0.004 0.000 0.282 168 N C -2.750 172.648 175.510 -0.187 0.000 1.748 168 N CA -1.261 51.721 53.050 -0.112 0.000 0.860 168 N CB 1.546 40.007 38.487 -0.043 0.000 1.204 168 N HN 0.199 nan 8.380 nan 0.000 0.490 169 P HA 0.112 nan 4.420 nan 0.000 0.269 169 P C -0.548 176.661 177.300 -0.151 0.000 1.209 169 P CA -0.158 62.789 63.100 -0.254 0.000 0.776 169 P CB 1.144 32.699 31.700 -0.242 0.000 0.876 170 A N 2.540 125.281 122.820 -0.133 0.000 2.312 170 A HA 0.355 4.678 4.320 0.004 0.000 0.326 170 A C 1.157 178.708 177.584 -0.054 0.000 1.172 170 A CA -0.469 51.526 52.037 -0.071 0.000 0.821 170 A CB 0.833 19.807 19.000 -0.044 0.000 1.166 170 A HN 0.416 nan 8.150 nan 0.000 0.493 171 K N 0.899 121.277 120.400 -0.036 0.000 2.305 171 K HA 0.169 4.492 4.320 0.004 0.000 0.199 171 K C -0.239 176.352 176.600 -0.015 0.000 1.047 171 K CA 1.106 57.377 56.287 -0.027 0.000 0.976 171 K CB 0.099 32.584 32.500 -0.024 0.000 0.765 171 K HN 0.449 nan 8.250 nan 0.000 0.474 172 V N 1.821 121.730 119.914 -0.008 0.000 2.577 172 V HA 0.419 4.542 4.120 0.004 0.000 0.303 172 V C -0.761 175.339 176.094 0.011 0.000 1.042 172 V CA -0.816 61.486 62.300 0.004 0.000 0.872 172 V CB 1.895 33.722 31.823 0.007 0.000 0.998 172 V HN -0.028 nan 8.190 nan 0.000 0.423 173 I N 3.772 124.354 120.570 0.019 0.000 2.382 173 I HA 0.392 4.565 4.170 0.004 0.000 0.286 173 I C -0.225 175.913 176.117 0.035 0.000 1.002 173 I CA -0.369 60.948 61.300 0.030 0.000 1.135 173 I CB 1.643 39.662 38.000 0.032 0.000 1.288 173 I HN 0.632 nan 8.210 nan 0.000 0.448 174 N N 7.543 126.267 118.700 0.041 0.000 2.419 174 N HA 0.454 5.197 4.740 0.004 0.000 0.264 174 N C -0.913 174.621 175.510 0.041 0.000 1.031 174 N CA -0.306 52.769 53.050 0.041 0.000 0.951 174 N CB 0.776 39.290 38.487 0.045 0.000 1.101 174 N HN 0.484 nan 8.380 nan 0.000 0.488 175 M N 2.540 122.155 119.600 0.024 0.000 2.016 175 M HA 0.187 4.670 4.480 0.004 0.000 0.315 175 M C -0.627 175.666 176.300 -0.011 0.000 0.930 175 M CA -0.448 54.852 55.300 0.000 0.000 0.899 175 M CB 1.322 33.901 32.600 -0.036 0.000 1.401 175 M HN 0.395 nan 8.290 nan 0.000 0.386 176 S N 4.651 120.378 115.700 0.046 0.000 3.965 176 S HA 0.504 4.976 4.470 0.004 0.000 0.195 176 S C -0.401 174.243 174.600 0.073 0.000 1.449 176 S CA -0.536 57.720 58.200 0.094 0.000 0.965 176 S CB -0.715 62.592 63.200 0.179 0.000 1.459 176 S HN 0.592 nan 8.310 nan 0.000 0.476 177 L N -1.911 119.266 121.223 -0.077 0.000 2.892 177 L HA 1.069 5.412 4.340 0.004 0.000 0.269 177 L C -0.366 176.301 176.870 -0.338 0.000 1.058 177 L CA -0.717 54.018 54.840 -0.174 0.000 0.923 177 L CB 0.708 42.673 42.059 -0.156 0.000 1.518 177 L HN 0.283 nan 8.230 nan 0.000 0.402 178 G N -0.718 107.849 108.800 -0.388 0.000 2.368 178 G HA2 0.635 4.597 3.960 0.004 0.000 0.302 178 G HA3 0.635 4.597 3.960 0.004 0.000 0.302 178 G C -1.321 173.413 174.900 -0.277 0.000 1.329 178 G CA 0.023 44.739 45.100 -0.640 0.000 0.935 178 G HN 1.979 nan 8.290 nan 0.000 0.590 179 S N -0.885 114.711 115.700 -0.173 0.000 2.643 179 S HA 0.685 5.157 4.470 0.004 0.000 0.270 179 S C -1.466 173.232 174.600 0.162 0.000 1.166 179 S CA -0.818 57.430 58.200 0.080 0.000 0.815 179 S CB 1.926 65.248 63.200 0.203 0.000 1.139 179 S HN 0.679 nan 8.310 nan 0.000 0.472 180 D N 0.651 121.124 120.400 0.122 0.000 2.472 180 D HA 0.563 5.206 4.640 0.004 0.000 0.237 180 D C 0.787 177.179 176.300 0.154 0.000 1.141 180 D CA 2.352 56.417 54.000 0.109 0.000 0.875 180 D CB 0.478 41.316 40.800 0.064 0.000 1.192 180 D HN 1.210 nan 8.370 nan 0.000 0.450 181 G N 1.148 110.023 108.800 0.126 0.000 2.381 181 G HA2 -0.020 3.943 3.960 0.004 0.000 0.672 181 G HA3 -0.020 3.943 3.960 0.004 0.000 0.672 181 G C -1.069 173.899 174.900 0.114 0.000 1.324 181 G CA -0.930 44.228 45.100 0.096 0.000 0.975 181 G HN 0.327 nan 8.290 nan 0.000 0.593 182 Q N -1.048 118.786 119.800 0.056 0.000 2.306 182 Q HA 0.402 4.744 4.340 0.004 0.000 0.241 182 Q C 0.898 176.911 176.000 0.021 0.000 0.948 182 Q CA -0.381 55.454 55.803 0.053 0.000 0.886 182 Q CB 1.423 30.176 28.738 0.025 0.000 1.227 182 Q HN 0.962 nan 8.270 nan 0.000 0.457 183 c N 2.743 121.379 118.600 0.059 0.000 2.523 183 c HA 0.061 4.634 4.570 0.004 0.000 0.406 183 c C 1.054 175.077 174.090 -0.112 0.000 1.449 183 c CA 0.002 56.329 56.329 -0.003 0.000 1.588 183 c CB -1.175 41.380 42.510 0.073 0.000 2.514 183 c HN 0.785 nan 8.230 nan 0.000 0.606 184 S N 5.308 120.850 115.700 -0.263 0.000 2.593 184 S HA 0.086 4.559 4.470 0.004 0.000 0.269 184 S C 0.633 175.178 174.600 -0.091 0.000 1.334 184 S CA -0.084 58.007 58.200 -0.182 0.000 1.015 184 S CB 0.260 63.301 63.200 -0.265 0.000 0.912 184 S HN 0.940 nan 8.310 nan 0.000 0.541 185 Y N 2.585 122.813 120.300 -0.119 0.000 2.102 185 Y HA -0.312 4.241 4.550 0.004 0.000 0.280 185 Y C 2.478 178.320 175.900 -0.097 0.000 1.178 185 Y CA 2.499 60.545 58.100 -0.089 0.000 1.146 185 Y CB -0.534 37.881 38.460 -0.074 0.000 0.968 185 Y HN 0.904 nan 8.280 nan 0.000 0.504 186 N N 0.202 118.892 118.700 -0.017 0.000 2.120 186 N HA -0.223 4.519 4.740 0.004 0.000 0.188 186 N C 1.955 177.348 175.510 -0.195 0.000 1.024 186 N CA 1.370 54.354 53.050 -0.110 0.000 0.852 186 N CB -0.293 38.181 38.487 -0.020 0.000 1.003 186 N HN 0.537 nan 8.380 nan 0.000 0.424 187 A N 0.763 123.457 122.820 -0.211 0.000 1.877 187 A HA -0.195 4.127 4.320 0.004 0.000 0.216 187 A C 2.172 179.691 177.584 -0.108 0.000 1.186 187 A CA 1.538 53.470 52.037 -0.174 0.000 0.620 187 A CB -0.824 17.957 19.000 -0.365 0.000 0.822 187 A HN 0.426 nan 8.150 nan 0.000 0.443 188 Q N -0.310 119.398 119.800 -0.154 0.000 2.084 188 Q HA -0.119 4.224 4.340 0.004 0.000 0.202 188 Q C 2.027 177.912 176.000 -0.191 0.000 0.978 188 Q CA 2.577 58.302 55.803 -0.130 0.000 0.844 188 Q CB -0.917 27.740 28.738 -0.135 0.000 0.898 188 Q HN 0.575 nan 8.270 nan 0.000 0.426 189 T N 0.545 114.888 114.554 -0.351 0.000 2.684 189 T HA -0.149 4.204 4.350 0.004 0.000 0.267 189 T C 1.582 176.143 174.700 -0.232 0.000 1.036 189 T CA 1.638 63.517 62.100 -0.368 0.000 1.148 189 T CB -0.140 68.381 68.868 -0.578 0.000 0.863 189 T HN 0.245 nan 8.240 nan 0.000 0.436 190 M N 0.338 119.821 119.600 -0.195 0.000 2.200 190 M HA 0.142 4.624 4.480 0.004 0.000 0.265 190 M C 2.304 178.593 176.300 -0.018 0.000 1.066 190 M CA 1.062 56.279 55.300 -0.139 0.000 1.127 190 M CB -1.102 31.450 32.600 -0.079 0.000 1.379 190 M HN 0.278 nan 8.290 nan 0.000 0.420 191 I N 0.348 120.914 120.570 -0.005 0.000 2.226 191 I HA -0.302 3.871 4.170 0.004 0.000 0.245 191 I C 1.850 177.979 176.117 0.020 0.000 1.100 191 I CA 1.160 62.482 61.300 0.037 0.000 1.374 191 I CB -0.489 37.544 38.000 0.054 0.000 1.057 191 I HN 0.216 nan 8.210 nan 0.000 0.413 192 D N 0.752 121.139 120.400 -0.021 0.000 2.117 192 D HA -0.147 4.495 4.640 0.004 0.000 0.197 192 D C 2.331 178.632 176.300 0.001 0.000 0.987 192 D CA 1.176 55.164 54.000 -0.020 0.000 0.829 192 D CB -0.216 40.553 40.800 -0.052 0.000 0.961 192 D HN 0.268 nan 8.370 nan 0.000 0.460 193 R N 0.543 121.039 120.500 -0.007 0.000 2.092 193 R HA 0.026 4.369 4.340 0.004 0.000 0.231 193 R C 2.258 178.655 176.300 0.162 0.000 1.119 193 R CA 1.187 57.323 56.100 0.059 0.000 0.970 193 R CB -0.211 30.064 30.300 -0.043 0.000 0.864 193 R HN 0.099 nan 8.270 nan 0.000 0.440 194 A N 0.290 123.209 122.820 0.166 0.000 1.930 194 A HA -0.119 4.203 4.320 0.004 0.000 0.217 194 A C 2.096 179.718 177.584 0.063 0.000 1.175 194 A CA 1.725 53.841 52.037 0.132 0.000 0.627 194 A CB -0.656 18.415 19.000 0.118 0.000 0.815 194 A HN 0.244 nan 8.150 nan 0.000 0.443 195 T N -0.253 114.331 114.554 0.050 0.000 2.821 195 T HA -0.113 4.240 4.350 0.004 0.000 0.267 195 T C 2.005 176.719 174.700 0.024 0.000 1.046 195 T CA 1.391 63.509 62.100 0.029 0.000 1.139 195 T CB -0.225 68.657 68.868 0.023 0.000 0.871 195 T HN 0.487 nan 8.240 nan 0.000 0.454 196 R N 0.502 121.021 120.500 0.031 0.000 2.148 196 R HA 0.109 4.451 4.340 0.004 0.000 0.227 196 R C 2.287 178.602 176.300 0.025 0.000 1.103 196 R CA 0.735 56.851 56.100 0.027 0.000 0.983 196 R CB -0.485 29.832 30.300 0.030 0.000 0.874 196 R HN 0.364 nan 8.270 nan 0.000 0.451 197 L N -0.634 120.608 121.223 0.032 0.000 2.275 197 L HA -0.059 4.284 4.340 0.004 0.000 0.215 197 L C 1.404 178.269 176.870 -0.009 0.000 1.119 197 L CA 1.241 56.084 54.840 0.006 0.000 0.790 197 L CB 0.003 42.056 42.059 -0.010 0.000 0.919 197 L HN 0.536 nan 8.230 nan 0.000 0.443 198 G N -1.435 107.364 108.800 -0.002 0.000 2.205 198 G HA2 -0.146 3.817 3.960 0.004 0.000 0.180 198 G HA3 -0.146 3.817 3.960 0.004 0.000 0.180 198 G C 0.238 175.132 174.900 -0.009 0.000 1.004 198 G CA -0.227 44.868 45.100 -0.008 0.000 0.670 198 G HN 0.438 nan 8.290 nan 0.000 0.496 199 A N 0.337 123.154 122.820 -0.005 0.000 2.331 199 A HA 0.760 5.083 4.320 0.004 0.000 0.283 199 A C 0.063 177.651 177.584 0.007 0.000 1.142 199 A CA -0.286 51.749 52.037 -0.004 0.000 0.812 199 A CB 1.012 20.009 19.000 -0.006 0.000 1.074 199 A HN 1.358 nan 8.150 nan 0.000 0.497 200 L N 3.974 125.201 121.223 0.006 0.000 2.281 200 L HA 0.460 4.802 4.340 0.004 0.000 0.285 200 L C -0.436 176.445 176.870 0.019 0.000 1.074 200 L CA 0.175 55.023 54.840 0.012 0.000 0.817 200 L CB 1.090 43.154 42.059 0.009 0.000 1.168 200 L HN 0.377 nan 8.230 nan 0.000 0.434 201 V N 6.641 126.571 119.914 0.026 0.000 2.348 201 V HA 0.330 4.453 4.120 0.004 0.000 0.270 201 V C -0.074 176.038 176.094 0.029 0.000 1.037 201 V CA -0.553 61.767 62.300 0.032 0.000 0.872 201 V CB 1.192 33.041 31.823 0.044 0.000 1.002 201 V HN 0.523 nan 8.190 nan 0.000 0.464 202 V N 6.632 126.562 119.914 0.027 0.000 2.370 202 V HA 0.626 4.749 4.120 0.004 0.000 0.283 202 V C -0.032 176.075 176.094 0.021 0.000 1.023 202 V CA -0.455 61.862 62.300 0.028 0.000 0.857 202 V CB 1.698 33.541 31.823 0.034 0.000 0.985 202 V HN 0.736 nan 8.190 nan 0.000 0.443 203 V N 2.216 122.139 119.914 0.014 0.000 3.040 203 V HA 1.011 5.133 4.120 0.004 0.000 0.312 203 V C 0.101 176.192 176.094 -0.005 0.000 1.115 203 V CA -0.980 61.311 62.300 -0.015 0.000 0.998 203 V CB 1.909 33.703 31.823 -0.050 0.000 1.042 203 V HN 1.016 nan 8.190 nan 0.000 0.433 204 A N 2.092 124.898 122.820 -0.024 0.000 2.401 204 A HA 0.765 5.088 4.320 0.004 0.000 0.259 204 A C 1.373 178.947 177.584 -0.016 0.000 1.103 204 A CA 0.088 52.127 52.037 0.003 0.000 0.789 204 A CB 0.917 19.922 19.000 0.009 0.000 1.035 204 A HN 2.143 nan 8.150 nan 0.000 0.491 205 A N 1.988 124.820 122.820 0.019 0.000 2.067 205 A HA 0.449 4.772 4.320 0.004 0.000 0.219 205 A C 1.498 179.074 177.584 -0.014 0.000 1.158 205 A CA 1.604 53.643 52.037 0.003 0.000 0.661 205 A CB -0.963 18.051 19.000 0.024 0.000 0.801 205 A HN 2.846 nan 8.150 nan 0.000 0.452 206 G N -1.443 107.363 108.800 0.010 0.000 2.603 206 G HA2 -0.040 3.922 3.960 0.004 0.000 0.686 206 G HA3 -0.040 3.922 3.960 0.004 0.000 0.686 206 G C -0.583 174.367 174.900 0.083 0.000 1.286 206 G CA -0.156 44.950 45.100 0.009 0.000 0.871 206 G HN 0.363 nan 8.290 nan 0.000 0.568 207 N N 0.073 118.823 118.700 0.083 0.000 2.451 207 N HA 0.266 5.009 4.740 0.004 0.000 0.271 207 N C 0.226 175.826 175.510 0.150 0.000 1.410 207 N CA 0.028 53.188 53.050 0.183 0.000 0.884 207 N CB 1.276 39.794 38.487 0.051 0.000 1.332 207 N HN 0.553 nan 8.380 nan 0.000 0.498 208 E N 0.115 120.370 120.200 0.092 0.000 2.558 208 E HA 0.121 4.474 4.350 0.004 0.000 0.205 208 E C -0.164 176.483 176.600 0.078 0.000 1.006 208 E CA -0.258 56.183 56.400 0.069 0.000 0.961 208 E CB -0.038 29.677 29.700 0.026 0.000 1.044 208 E HN 0.090 nan 8.360 nan 0.000 0.465 209 N N 2.052 120.819 118.700 0.111 0.000 2.714 209 N HA -0.255 4.487 4.740 0.004 0.000 0.252 209 N C -0.895 174.705 175.510 0.150 0.000 1.014 209 N CA 1.190 54.336 53.050 0.160 0.000 0.735 209 N CB -0.744 37.835 38.487 0.152 0.000 0.924 209 N HN 0.525 nan 8.380 nan 0.000 0.540 210 Q N -1.614 118.102 119.800 -0.139 0.000 2.587 210 Q HA 0.444 4.786 4.340 0.004 0.000 0.293 210 Q C -0.741 174.666 176.000 -0.989 0.000 1.083 210 Q CA -1.123 54.479 55.803 -0.335 0.000 0.792 210 Q CB 0.519 29.176 28.738 -0.136 0.000 1.484 210 Q HN 0.163 nan 8.270 nan 0.000 0.446 211 N N -0.185 118.076 118.700 -0.731 0.000 2.452 211 N HA 0.031 4.773 4.740 0.004 0.000 0.266 211 N C 0.361 175.674 175.510 -0.329 0.000 1.209 211 N CA 0.772 53.460 53.050 -0.603 0.000 0.929 211 N CB 1.426 39.807 38.487 -0.177 0.000 1.063 211 N HN 0.741 nan 8.380 nan 0.000 0.472 212 A N 3.196 125.845 122.820 -0.285 0.000 2.070 212 A HA -0.114 4.209 4.320 0.004 0.000 0.220 212 A C 2.057 179.606 177.584 -0.059 0.000 1.159 212 A CA 1.285 53.241 52.037 -0.134 0.000 0.656 212 A CB -0.224 18.725 19.000 -0.085 0.000 0.800 212 A HN 0.717 nan 8.150 nan 0.000 0.453 213 S N 0.985 116.657 115.700 -0.046 0.000 2.469 213 S HA -0.100 4.372 4.470 0.004 0.000 0.238 213 S C 1.280 175.885 174.600 0.008 0.000 0.998 213 S CA 0.994 59.192 58.200 -0.003 0.000 0.957 213 S CB -0.336 62.869 63.200 0.007 0.000 0.764 213 S HN 0.681 nan 8.310 nan 0.000 0.514 214 N N 1.836 120.528 118.700 -0.014 0.000 2.461 214 N HA 0.022 4.764 4.740 0.004 0.000 0.188 214 N C 0.559 176.089 175.510 0.034 0.000 1.134 214 N CA 0.413 53.466 53.050 0.006 0.000 0.878 214 N CB 0.126 38.604 38.487 -0.015 0.000 0.972 214 N HN 0.628 nan 8.380 nan 0.000 0.456 215 T N -3.060 111.520 114.554 0.044 0.000 2.887 215 T HA 0.543 4.896 4.350 0.004 0.000 0.292 215 T C -0.866 173.931 174.700 0.161 0.000 1.087 215 T CA -1.042 61.108 62.100 0.083 0.000 1.009 215 T CB 2.282 71.153 68.868 0.004 0.000 1.203 215 T HN 0.204 nan 8.240 nan 0.000 0.518 216 W N 0.659 121.957 121.300 -0.002 0.000 2.706 216 W HA 0.579 5.240 4.660 0.002 0.000 0.346 216 W C -2.955 173.570 176.519 0.009 0.000 1.071 216 W CA -2.902 54.444 57.345 0.003 0.000 1.206 216 W CB 0.924 30.386 29.460 0.004 0.000 1.413 216 W HN 0.514 nan 8.180 nan 0.000 0.542 217 P HA 0.034 nan 4.420 nan 0.000 0.249 217 P C 1.461 178.817 177.300 0.094 0.000 1.229 217 P CA 1.002 64.146 63.100 0.073 0.000 0.788 217 P CB 0.255 31.916 31.700 -0.064 0.000 1.072 218 T N -0.000 114.567 114.554 0.023 0.000 2.720 218 T HA -0.157 4.196 4.350 0.004 0.000 0.268 218 T C 1.838 176.577 174.700 0.064 0.000 1.037 218 T CA 2.184 64.303 62.100 0.032 0.000 1.144 218 T CB -0.771 68.100 68.868 0.005 0.000 0.864 218 T HN 0.315 nan 8.240 nan 0.000 0.444 219 S N 0.133 115.891 115.700 0.096 0.000 2.555 219 S HA 0.004 4.477 4.470 0.004 0.000 0.230 219 S C 1.026 175.681 174.600 0.091 0.000 0.978 219 S CA -0.220 58.033 58.200 0.089 0.000 0.934 219 S CB -1.046 62.211 63.200 0.095 0.000 0.766 219 S HN 0.480 nan 8.310 nan 0.000 0.533 220 c N 3.464 122.135 118.600 0.119 0.000 2.652 220 c HA 0.366 4.939 4.570 0.004 0.000 0.412 220 c C 0.964 175.091 174.090 0.062 0.000 1.294 220 c CA -1.160 55.227 56.329 0.097 0.000 2.127 220 c CB -0.512 42.080 42.510 0.135 0.000 2.691 220 c HN 0.517 nan 8.230 nan 0.000 0.615 221 N N 2.500 121.225 118.700 0.041 0.000 2.444 221 N HA 0.089 4.831 4.740 0.004 0.000 0.255 221 N C 0.318 175.847 175.510 0.032 0.000 1.255 221 N CA 0.340 53.409 53.050 0.031 0.000 0.933 221 N CB 0.120 38.618 38.487 0.018 0.000 1.143 221 N HN 0.671 nan 8.380 nan 0.000 0.453 222 N N -1.659 117.057 118.700 0.028 0.000 2.780 222 N HA -0.149 4.593 4.740 0.004 0.000 0.248 222 N C -0.684 174.847 175.510 0.034 0.000 1.102 222 N CA 0.616 53.682 53.050 0.026 0.000 0.697 222 N CB -1.537 36.962 38.487 0.021 0.000 1.028 222 N HN 0.446 nan 8.380 nan 0.000 0.554 223 V N -2.882 117.055 119.914 0.038 0.000 3.074 223 V HA 0.767 4.889 4.120 0.004 0.000 0.314 223 V C 0.200 176.313 176.094 0.033 0.000 1.117 223 V CA -1.122 61.201 62.300 0.038 0.000 1.014 223 V CB 3.071 34.921 31.823 0.045 0.000 1.057 223 V HN 0.110 nan 8.190 nan 0.000 0.438 224 L N 2.615 123.856 121.223 0.031 0.000 2.294 224 L HA 0.667 5.010 4.340 0.004 0.000 0.283 224 L C 0.095 176.985 176.870 0.034 0.000 1.015 224 L CA -0.044 54.816 54.840 0.032 0.000 0.831 224 L CB 1.499 43.576 42.059 0.031 0.000 1.217 224 L HN 1.005 nan 8.230 nan 0.000 0.420 225 S N 3.887 119.609 115.700 0.036 0.000 2.480 225 S HA 0.608 5.081 4.470 0.004 0.000 0.286 225 S C -0.630 174.000 174.600 0.050 0.000 1.180 225 S CA -0.529 57.692 58.200 0.034 0.000 1.075 225 S CB 1.220 64.437 63.200 0.029 0.000 0.996 225 S HN 0.408 nan 8.310 nan 0.000 0.487 226 V N 4.994 124.940 119.914 0.054 0.000 2.409 226 V HA 0.618 4.740 4.120 0.004 0.000 0.291 226 V C 1.052 177.197 176.094 0.085 0.000 1.020 226 V CA -0.581 61.764 62.300 0.076 0.000 0.848 226 V CB 1.114 32.988 31.823 0.084 0.000 0.990 226 V HN 0.981 nan 8.190 nan 0.000 0.430 227 G N 2.995 111.853 108.800 0.096 0.000 2.547 227 G HA2 0.659 4.622 3.960 0.004 0.000 0.291 227 G HA3 0.659 4.622 3.960 0.004 0.000 0.291 227 G C -0.341 174.619 174.900 0.100 0.000 1.211 227 G CA -0.157 44.998 45.100 0.091 0.000 0.950 227 G HN 1.086 nan 8.290 nan 0.000 0.504 228 A N 0.123 122.981 122.820 0.064 0.000 2.318 228 A HA 0.792 5.115 4.320 0.004 0.000 0.324 228 A C 0.420 177.999 177.584 -0.007 0.000 1.170 228 A CA -0.256 51.819 52.037 0.063 0.000 0.810 228 A CB 1.006 20.080 19.000 0.122 0.000 1.198 228 A HN 1.166 nan 8.150 nan 0.000 0.484 229 T N -0.610 113.984 114.554 0.067 0.000 2.949 229 T HA 0.789 5.142 4.350 0.004 0.000 0.287 229 T C 0.418 175.179 174.700 0.102 0.000 1.034 229 T CA 0.011 62.146 62.100 0.058 0.000 1.018 229 T CB 1.355 70.316 68.868 0.156 0.000 1.135 229 T HN 1.053 nan 8.240 nan 0.000 0.532 230 T N -2.125 112.450 114.554 0.035 0.000 2.910 230 T HA 0.414 4.767 4.350 0.004 0.000 0.279 230 T C 1.600 176.268 174.700 -0.054 0.000 0.989 230 T CA -0.095 62.021 62.100 0.026 0.000 0.968 230 T CB 0.949 69.759 68.868 -0.097 0.000 1.135 230 T HN 0.850 nan 8.240 nan 0.000 0.562 231 S N -0.415 115.008 115.700 -0.462 0.000 2.507 231 S HA -0.051 4.422 4.470 0.004 0.000 0.235 231 S C 1.543 175.945 174.600 -0.330 0.000 0.988 231 S CA 0.141 57.746 58.200 -0.992 0.000 0.944 231 S CB -0.565 61.654 63.200 -1.635 0.000 0.762 231 S HN 0.705 nan 8.310 nan 0.000 0.526 232 R N 0.502 120.844 120.500 -0.263 0.000 2.317 232 R HA 0.248 4.590 4.340 0.004 0.000 0.208 232 R C 1.419 177.364 176.300 -0.591 0.000 0.914 232 R CA 0.392 56.346 56.100 -0.245 0.000 1.060 232 R CB -0.176 30.007 30.300 -0.195 0.000 1.015 232 R HN 0.578 nan 8.270 nan 0.000 0.498 233 G N 2.259 110.676 108.800 -0.638 0.000 2.143 233 G HA2 -0.274 3.689 3.960 0.004 0.000 0.248 233 G HA3 -0.274 3.689 3.960 0.004 0.000 0.248 233 G C 0.233 174.926 174.900 -0.344 0.000 0.991 233 G CA 0.718 45.306 45.100 -0.854 0.000 0.689 233 G HN 0.462 nan 8.290 nan 0.000 0.522 234 I N -3.649 116.770 120.570 -0.252 0.000 3.237 234 I HA 0.808 4.981 4.170 0.004 0.000 0.308 234 I C 0.557 176.550 176.117 -0.206 0.000 1.093 234 I CA -1.919 59.250 61.300 -0.219 0.000 1.001 234 I CB 1.249 39.124 38.000 -0.209 0.000 1.245 234 I HN 0.030 nan 8.210 nan 0.000 0.485 235 R N 1.991 122.334 120.500 -0.261 0.000 2.449 235 R HA 0.450 4.793 4.340 0.004 0.000 0.296 235 R C -0.170 175.972 176.300 -0.263 0.000 1.047 235 R CA -0.076 55.871 56.100 -0.255 0.000 1.018 235 R CB 0.679 30.819 30.300 -0.267 0.000 0.962 235 R HN 0.871 nan 8.270 nan 0.000 0.428 236 A N 3.204 125.821 122.820 -0.338 0.000 2.511 236 A HA 0.035 4.357 4.320 0.004 0.000 0.242 236 A C 1.392 178.597 177.584 -0.631 0.000 1.069 236 A CA 0.399 52.110 52.037 -0.544 0.000 0.763 236 A CB 0.383 18.851 19.000 -0.887 0.000 1.001 236 A HN 1.039 nan 8.150 nan 0.000 0.498 237 S N 1.717 117.165 115.700 -0.420 0.000 2.419 237 S HA -0.233 4.240 4.470 0.004 0.000 0.235 237 S C 1.225 175.742 174.600 -0.138 0.000 1.019 237 S CA 1.938 60.020 58.200 -0.197 0.000 0.982 237 S CB -0.783 62.391 63.200 -0.042 0.000 0.789 237 S HN 1.151 nan 8.310 nan 0.000 0.490 238 F N 1.420 121.386 119.950 0.027 0.000 2.754 238 F HA 0.496 5.025 4.527 0.004 0.000 0.297 238 F C 0.998 176.824 175.800 0.043 0.000 1.122 238 F CA -0.546 57.474 58.000 0.034 0.000 1.400 238 F CB -0.947 38.068 39.000 0.025 0.000 1.117 238 F HN 0.112 nan 8.300 nan 0.000 0.587 239 S N 2.090 117.624 115.700 -0.276 0.000 2.525 239 S HA 0.084 4.557 4.470 0.004 0.000 0.285 239 S C 0.361 175.004 174.600 0.072 0.000 1.283 239 S CA -0.624 57.550 58.200 -0.043 0.000 1.072 239 S CB -0.300 62.802 63.200 -0.163 0.000 0.867 239 S HN 0.302 nan 8.310 nan 0.000 0.492 240 N N 2.750 121.479 118.700 0.049 0.000 2.340 240 N HA 0.324 5.066 4.740 0.004 0.000 0.236 240 N C -0.383 175.108 175.510 -0.032 0.000 1.296 240 N CA 0.300 53.288 53.050 -0.104 0.000 0.896 240 N CB 0.102 38.505 38.487 -0.141 0.000 1.127 240 N HN 0.735 nan 8.380 nan 0.000 0.442 241 Y N -3.452 116.844 120.300 -0.007 0.000 2.840 241 Y HA 0.781 5.333 4.550 0.004 0.000 0.324 241 Y C 0.334 176.231 175.900 -0.005 0.000 1.378 241 Y CA -0.897 57.190 58.100 -0.021 0.000 1.077 241 Y CB 0.582 39.012 38.460 -0.049 0.000 1.361 241 Y HN 0.792 nan 8.280 nan 0.000 0.459 242 G N -0.563 108.417 108.800 0.299 0.000 2.422 242 G HA2 0.117 4.080 3.960 0.004 0.000 0.607 242 G HA3 0.117 4.080 3.960 0.004 0.000 0.607 242 G C 0.249 175.215 174.900 0.109 0.000 1.270 242 G CA 0.326 45.550 45.100 0.206 0.000 0.992 242 G HN 1.839 nan 8.290 nan 0.000 0.499 243 V N -2.880 117.084 119.914 0.083 0.000 2.594 243 V HA 0.052 4.174 4.120 0.004 0.000 0.253 243 V C 1.717 177.844 176.094 0.055 0.000 1.069 243 V CA 2.735 65.073 62.300 0.063 0.000 1.082 243 V CB -0.360 31.494 31.823 0.051 0.000 0.680 243 V HN 0.581 nan 8.190 nan 0.000 0.469 244 D N 0.450 120.879 120.400 0.048 0.000 2.340 244 D HA 0.170 4.812 4.640 0.004 0.000 0.220 244 D C 0.695 177.021 176.300 0.043 0.000 1.039 244 D CA 0.310 54.335 54.000 0.041 0.000 0.866 244 D CB 0.558 41.378 40.800 0.033 0.000 0.913 244 D HN 0.434 nan 8.370 nan 0.000 0.523 245 V N 2.260 122.206 119.914 0.053 0.000 2.508 245 V HA -0.006 4.116 4.120 0.004 0.000 0.281 245 V C 1.237 177.375 176.094 0.073 0.000 1.041 245 V CA 0.059 62.397 62.300 0.063 0.000 1.016 245 V CB 1.639 33.507 31.823 0.076 0.000 0.984 245 V HN -0.015 nan 8.190 nan 0.000 0.478 246 D N 3.638 124.079 120.400 0.068 0.000 2.216 246 D HA 0.140 4.783 4.640 0.004 0.000 0.208 246 D C 0.143 176.490 176.300 0.078 0.000 0.960 246 D CA 1.070 55.109 54.000 0.064 0.000 0.861 246 D CB 0.698 41.527 40.800 0.049 0.000 0.985 246 D HN 0.486 nan 8.370 nan 0.000 0.493 247 L N -3.192 118.087 121.223 0.094 0.000 3.064 247 L HA 0.736 5.079 4.340 0.004 0.000 0.282 247 L C -1.546 175.411 176.870 0.144 0.000 1.045 247 L CA -1.555 53.352 54.840 0.113 0.000 0.986 247 L CB 1.318 43.413 42.059 0.060 0.000 1.571 247 L HN -0.205 nan 8.230 nan 0.000 0.377 248 A N -0.681 122.241 122.820 0.169 0.000 2.435 248 A HA 1.116 5.439 4.320 0.004 0.000 0.296 248 A C -0.747 176.915 177.584 0.130 0.000 1.147 248 A CA -0.108 52.043 52.037 0.190 0.000 0.775 248 A CB 1.585 20.794 19.000 0.349 0.000 1.340 248 A HN 2.152 nan 8.150 nan 0.000 0.427 249 A N -0.003 122.885 122.820 0.113 0.000 2.602 249 A HA 0.858 5.181 4.320 0.004 0.000 0.290 249 A C -3.188 174.398 177.584 0.004 0.000 1.114 249 A CA -1.564 50.501 52.037 0.046 0.000 0.683 249 A CB 0.804 19.838 19.000 0.056 0.000 1.281 249 A HN 0.475 nan 8.150 nan 0.000 0.416 250 P HA 0.270 nan 4.420 nan 0.000 0.264 250 P C 0.636 177.900 177.300 -0.060 0.000 1.193 250 P CA 1.033 64.066 63.100 -0.111 0.000 0.763 250 P CB 0.657 32.039 31.700 -0.530 0.000 0.810 251 G N 2.084 110.971 108.800 0.145 0.000 4.596 251 G HA2 0.108 4.071 3.960 0.004 0.000 0.276 251 G HA3 0.108 4.071 3.960 0.004 0.000 0.276 251 G C -0.314 174.791 174.900 0.342 0.000 1.013 251 G CA 0.084 45.317 45.100 0.222 0.000 0.778 251 G HN 0.500 nan 8.290 nan 0.000 0.389 252 Q N 0.739 120.744 119.800 0.341 0.000 2.289 252 Q HA 0.440 4.783 4.340 0.004 0.000 0.270 252 Q C -1.204 175.040 176.000 0.406 0.000 1.038 252 Q CA -0.585 55.430 55.803 0.353 0.000 0.812 252 Q CB 1.583 30.492 28.738 0.286 0.000 1.300 252 Q HN 0.024 nan 8.270 nan 0.000 0.427 253 D N 2.348 122.955 120.400 0.346 0.000 2.746 253 D HA -0.150 4.493 4.640 0.004 0.000 0.241 253 D C -1.033 175.701 176.300 0.723 0.000 1.140 253 D CA 0.761 55.048 54.000 0.477 0.000 0.707 253 D CB -0.417 40.512 40.800 0.215 0.000 1.034 253 D HN 0.374 nan 8.370 nan 0.000 0.423 254 I N 1.242 122.061 120.570 0.416 0.000 2.304 254 I HA 0.264 4.436 4.170 0.004 0.000 0.291 254 I C 0.558 176.779 176.117 0.173 0.000 1.018 254 I CA -0.858 60.431 61.300 -0.019 0.000 1.260 254 I CB 0.920 38.894 38.000 -0.043 0.000 1.390 254 I HN 0.087 nan 8.210 nan 0.000 0.475 255 L N 6.674 127.927 121.223 0.049 0.000 2.276 255 L HA 0.571 4.914 4.340 0.004 0.000 0.286 255 L C 0.164 176.901 176.870 -0.222 0.000 1.061 255 L CA 0.927 55.597 54.840 -0.283 0.000 0.807 255 L CB 1.097 42.822 42.059 -0.556 0.000 1.177 255 L HN 0.715 nan 8.230 nan 0.000 0.429 256 S N 1.418 116.903 115.700 -0.359 0.000 2.757 256 S HA 0.616 5.088 4.470 0.004 0.000 0.285 256 S C -1.102 173.354 174.600 -0.239 0.000 1.196 256 S CA -0.086 57.832 58.200 -0.469 0.000 0.856 256 S CB 1.219 63.801 63.200 -1.029 0.000 1.212 256 S HN 0.767 nan 8.310 nan 0.000 0.516 257 T N 0.913 115.312 114.554 -0.258 0.000 2.749 257 T HA 0.649 5.002 4.350 0.004 0.000 0.295 257 T C 0.302 174.897 174.700 -0.175 0.000 0.936 257 T CA -0.205 61.702 62.100 -0.321 0.000 1.060 257 T CB 0.144 68.646 68.868 -0.610 0.000 0.904 257 T HN 1.086 nan 8.240 nan 0.000 0.500 258 V N -0.486 119.371 119.914 -0.095 0.000 3.149 258 V HA 0.736 4.859 4.120 0.004 0.000 0.310 258 V C -1.237 174.754 176.094 -0.171 0.000 1.353 258 V CA -1.111 61.194 62.300 0.008 0.000 1.040 258 V CB 1.822 33.770 31.823 0.208 0.000 1.136 258 V HN 0.863 nan 8.190 nan 0.000 0.477 259 D N -0.603 119.512 120.400 -0.475 0.000 2.340 259 D HA 0.422 5.064 4.640 0.004 0.000 0.240 259 D C 0.879 177.032 176.300 -0.243 0.000 1.001 259 D CA 0.335 53.963 54.000 -0.620 0.000 0.888 259 D CB 2.582 42.608 40.800 -1.291 0.000 1.310 259 D HN 0.835 nan 8.370 nan 0.000 0.474 260 S N 1.141 116.753 115.700 -0.147 0.000 2.489 260 S HA 0.090 4.562 4.470 0.004 0.000 0.228 260 S C 1.219 175.871 174.600 0.087 0.000 0.995 260 S CA 0.048 58.246 58.200 -0.003 0.000 0.934 260 S CB -0.171 63.010 63.200 -0.032 0.000 0.771 260 S HN 0.492 nan 8.310 nan 0.000 0.522 261 G N 1.712 110.570 108.800 0.095 0.000 2.353 261 G HA2 0.327 4.290 3.960 0.004 0.000 0.239 261 G HA3 0.327 4.290 3.960 0.004 0.000 0.239 261 G C 0.884 175.980 174.900 0.326 0.000 1.295 261 G CA 0.213 45.427 45.100 0.191 0.000 0.884 261 G HN 0.452 nan 8.290 nan 0.000 0.537 262 T N -0.284 114.334 114.554 0.108 0.000 3.043 262 T HA 0.106 4.458 4.350 0.004 0.000 0.263 262 T C 1.728 176.365 174.700 -0.105 0.000 1.094 262 T CA 0.603 62.708 62.100 0.008 0.000 1.127 262 T CB 0.229 69.053 68.868 -0.072 0.000 0.905 262 T HN 0.502 nan 8.240 nan 0.000 0.490 263 R N -0.276 120.124 120.500 -0.167 0.000 2.420 263 R HA 0.432 4.775 4.340 0.004 0.000 0.126 263 R C 0.204 176.492 176.300 -0.020 0.000 1.871 263 R CA -0.752 55.026 56.100 -0.536 0.000 1.558 263 R CB 0.301 29.884 30.300 -1.194 0.000 1.338 263 R HN 0.004 nan 8.270 nan 0.000 0.471 264 R N 2.016 122.524 120.500 0.013 0.000 2.615 264 R HA 0.293 4.636 4.340 0.004 0.000 0.270 264 R C -2.337 174.137 176.300 0.290 0.000 1.081 264 R CA -1.999 54.259 56.100 0.264 0.000 1.154 264 R CB -0.335 30.047 30.300 0.137 0.000 1.063 264 R HN 0.132 nan 8.270 nan 0.000 0.519 265 P HA -0.013 nan 4.420 nan 0.000 0.265 265 P C 0.169 177.433 177.300 -0.061 0.000 1.193 265 P CA 0.180 63.203 63.100 -0.127 0.000 0.765 265 P CB 0.646 32.276 31.700 -0.117 0.000 0.823 266 V N 1.012 120.856 119.914 -0.115 0.000 3.029 266 V HA 0.149 4.271 4.120 0.004 0.000 0.230 266 V C 0.536 176.564 176.094 -0.110 0.000 1.254 266 V CA 1.167 63.420 62.300 -0.078 0.000 1.276 266 V CB 0.395 32.188 31.823 -0.049 0.000 1.080 266 V HN 0.727 nan 8.190 nan 0.000 0.495 267 S N -0.674 114.928 115.700 -0.163 0.000 2.537 267 S HA 0.433 4.906 4.470 0.004 0.000 0.271 267 S C -1.935 172.492 174.600 -0.288 0.000 1.148 267 S CA -0.866 57.223 58.200 -0.185 0.000 0.868 267 S CB 1.903 65.028 63.200 -0.125 0.000 1.115 267 S HN 0.158 nan 8.310 nan 0.000 0.461 268 D N 1.469 121.638 120.400 -0.386 0.000 2.488 268 D HA 0.565 5.207 4.640 0.004 0.000 0.238 268 D C 0.352 176.348 176.300 -0.507 0.000 1.138 268 D CA 0.737 54.325 54.000 -0.687 0.000 0.873 268 D CB 1.038 41.222 40.800 -1.027 0.000 1.183 268 D HN 0.944 nan 8.370 nan 0.000 0.458 269 A N 1.895 124.403 122.820 -0.521 0.000 2.567 269 A HA 0.741 5.063 4.320 0.004 0.000 0.289 269 A C -1.799 175.371 177.584 -0.690 0.000 1.177 269 A CA -0.775 51.019 52.037 -0.405 0.000 0.694 269 A CB 1.250 20.151 19.000 -0.165 0.000 1.292 269 A HN 0.439 nan 8.150 nan 0.000 0.425 270 Y N -0.037 120.274 120.300 0.018 0.000 2.433 270 Y HA 0.615 5.167 4.550 0.004 0.000 0.337 270 Y C 0.303 176.164 175.900 -0.065 0.000 1.026 270 Y CA -0.185 57.884 58.100 -0.051 0.000 1.037 270 Y CB 2.557 40.925 38.460 -0.154 0.000 1.245 270 Y HN 0.969 nan 8.280 nan 0.000 0.443 271 S N 1.363 117.118 115.700 0.092 0.000 2.588 271 S HA 0.764 5.236 4.470 0.004 0.000 0.275 271 S C -1.423 173.230 174.600 0.088 0.000 1.130 271 S CA -0.886 57.376 58.200 0.104 0.000 0.855 271 S CB 1.319 64.626 63.200 0.178 0.000 1.116 271 S HN 0.320 nan 8.310 nan 0.000 0.472 272 F N 1.479 121.550 119.950 0.202 0.000 2.412 272 F HA 0.600 5.129 4.527 0.004 0.000 0.348 272 F C 0.654 176.516 175.800 0.102 0.000 1.102 272 F CA -0.184 57.936 58.000 0.201 0.000 1.196 272 F CB 1.072 40.164 39.000 0.154 0.000 1.144 272 F HN 0.389 nan 8.300 nan 0.000 0.541 273 M N 2.502 122.230 119.600 0.213 0.000 2.619 273 M HA 0.741 5.224 4.480 0.004 0.000 0.297 273 M C -0.995 175.329 176.300 0.039 0.000 1.229 273 M CA -0.956 54.316 55.300 -0.046 0.000 0.860 273 M CB 2.568 34.870 32.600 -0.496 0.000 1.741 273 M HN 0.575 nan 8.290 nan 0.000 0.462 274 A N 0.859 123.666 122.820 -0.022 0.000 2.386 274 A HA 1.022 5.345 4.320 0.004 0.000 0.311 274 A C -0.435 177.033 177.584 -0.194 0.000 1.068 274 A CA -0.383 51.665 52.037 0.018 0.000 0.743 274 A CB 1.646 20.694 19.000 0.079 0.000 1.258 274 A HN 1.030 nan 8.150 nan 0.000 0.429 275 G N -0.437 108.345 108.800 -0.029 0.000 2.358 275 G HA2 0.466 4.428 3.960 0.004 0.000 0.303 275 G HA3 0.466 4.428 3.960 0.004 0.000 0.303 275 G C 0.313 175.362 174.900 0.248 0.000 1.537 275 G CA 0.531 45.567 45.100 -0.105 0.000 0.928 275 G HN 1.548 nan 8.290 nan 0.000 0.656 276 T N -1.673 113.059 114.554 0.297 0.000 2.929 276 T HA -0.054 4.298 4.350 0.004 0.000 0.271 276 T C 2.312 177.098 174.700 0.144 0.000 1.085 276 T CA 2.262 64.495 62.100 0.221 0.000 1.125 276 T CB -0.136 68.837 68.868 0.176 0.000 0.874 276 T HN 0.498 nan 8.240 nan 0.000 0.494 277 S N 1.132 116.905 115.700 0.121 0.000 2.440 277 S HA 0.029 4.501 4.470 0.004 0.000 0.238 277 S C 1.703 176.344 174.600 0.068 0.000 1.010 277 S CA 1.230 59.499 58.200 0.114 0.000 0.972 277 S CB -0.381 62.959 63.200 0.234 0.000 0.774 277 S HN 0.403 nan 8.310 nan 0.000 0.501 278 M N 0.352 120.012 119.600 0.099 0.000 2.486 278 M HA 0.319 4.802 4.480 0.004 0.000 0.264 278 M C 2.101 178.552 176.300 0.252 0.000 1.125 278 M CA 0.562 55.950 55.300 0.146 0.000 1.144 278 M CB -0.576 32.108 32.600 0.140 0.000 1.353 278 M HN 0.256 nan 8.290 nan 0.000 0.466 279 A N -0.460 122.490 122.820 0.216 0.000 1.897 279 A HA -0.105 4.217 4.320 0.004 0.000 0.215 279 A C 2.219 179.936 177.584 0.223 0.000 1.181 279 A CA 2.085 54.252 52.037 0.218 0.000 0.620 279 A CB -1.219 17.873 19.000 0.153 0.000 0.821 279 A HN 0.425 nan 8.150 nan 0.000 0.443 280 T N 1.078 115.725 114.554 0.156 0.000 2.624 280 T HA -0.125 4.227 4.350 0.004 0.000 0.268 280 T C -0.295 174.471 174.700 0.111 0.000 1.041 280 T CA 1.950 64.119 62.100 0.115 0.000 1.159 280 T CB -1.258 67.659 68.868 0.081 0.000 0.863 280 T HN 0.507 nan 8.240 nan 0.000 0.434 281 P HA -0.041 nan 4.420 nan 0.000 0.223 281 P C 0.771 178.084 177.300 0.022 0.000 1.151 281 P CA 1.236 64.361 63.100 0.042 0.000 0.787 281 P CB -0.152 31.551 31.700 0.004 0.000 0.788 282 H N -0.408 118.714 119.070 0.087 0.000 2.353 282 H HA -0.073 4.485 4.556 0.004 0.000 0.300 282 H C 1.994 177.357 175.328 0.058 0.000 1.090 282 H CA 1.451 57.555 56.048 0.094 0.000 1.327 282 H CB -0.806 29.018 29.762 0.103 0.000 1.383 282 H HN -0.111 nan 8.280 nan 0.000 0.508 283 V N -0.420 119.597 119.914 0.173 0.000 2.379 283 V HA -0.205 3.918 4.120 0.004 0.000 0.245 283 V C 2.235 178.367 176.094 0.063 0.000 1.044 283 V CA 1.818 64.178 62.300 0.102 0.000 1.036 283 V CB -0.381 31.495 31.823 0.088 0.000 0.664 283 V HN 0.390 nan 8.190 nan 0.000 0.453 284 S N 0.821 116.555 115.700 0.057 0.000 2.368 284 S HA -0.135 4.338 4.470 0.004 0.000 0.225 284 S C 2.103 176.718 174.600 0.025 0.000 1.030 284 S CA 1.434 59.655 58.200 0.036 0.000 0.999 284 S CB -0.717 62.504 63.200 0.034 0.000 0.844 284 S HN 0.685 nan 8.310 nan 0.000 0.459 285 G N 1.317 110.131 108.800 0.023 0.000 2.421 285 G HA2 -0.161 3.802 3.960 0.004 0.000 0.216 285 G HA3 -0.161 3.802 3.960 0.004 0.000 0.216 285 G C 1.449 176.359 174.900 0.016 0.000 1.171 285 G CA 1.015 46.123 45.100 0.013 0.000 0.775 285 G HN 0.427 nan 8.290 nan 0.000 0.543 286 V N 1.562 121.490 119.914 0.024 0.000 2.427 286 V HA -0.108 4.014 4.120 0.004 0.000 0.248 286 V C 3.322 179.414 176.094 -0.003 0.000 1.051 286 V CA 1.866 64.171 62.300 0.009 0.000 1.048 286 V CB -0.804 31.029 31.823 0.016 0.000 0.666 286 V HN 0.482 nan 8.190 nan 0.000 0.456 287 A N 0.223 123.046 122.820 0.004 0.000 1.883 287 A HA -0.201 4.122 4.320 0.004 0.000 0.217 287 A C 2.441 180.016 177.584 -0.014 0.000 1.186 287 A CA 2.341 54.375 52.037 -0.005 0.000 0.624 287 A CB -0.835 18.167 19.000 0.004 0.000 0.822 287 A HN 0.584 nan 8.150 nan 0.000 0.444 288 A N -0.369 122.448 122.820 -0.006 0.000 1.902 288 A HA -0.025 4.298 4.320 0.004 0.000 0.217 288 A C 2.176 179.752 177.584 -0.014 0.000 1.181 288 A CA 1.460 53.491 52.037 -0.009 0.000 0.623 288 A CB -0.607 18.392 19.000 -0.002 0.000 0.818 288 A HN 0.486 nan 8.150 nan 0.000 0.443 289 L N -0.535 120.683 121.223 -0.007 0.000 2.012 289 L HA -0.193 4.150 4.340 0.004 0.000 0.210 289 L C 2.544 179.374 176.870 -0.067 0.000 1.073 289 L CA 1.312 56.149 54.840 -0.004 0.000 0.748 289 L CB -0.728 41.336 42.059 0.009 0.000 0.891 289 L HN 0.250 nan 8.230 nan 0.000 0.431 290 V N -0.015 119.854 119.914 -0.075 0.000 2.332 290 V HA -0.295 3.828 4.120 0.004 0.000 0.248 290 V C 2.436 178.455 176.094 -0.126 0.000 1.055 290 V CA 1.489 63.720 62.300 -0.115 0.000 1.038 290 V CB -0.390 31.386 31.823 -0.079 0.000 0.651 290 V HN 0.297 nan 8.190 nan 0.000 0.450 291 I N 1.178 121.701 120.570 -0.078 0.000 2.226 291 I HA -0.192 3.981 4.170 0.004 0.000 0.245 291 I C 2.791 178.867 176.117 -0.069 0.000 1.100 291 I CA 2.167 63.428 61.300 -0.064 0.000 1.374 291 I CB -1.471 36.507 38.000 -0.037 0.000 1.057 291 I HN 0.565 nan 8.210 nan 0.000 0.413 292 S N 1.637 117.306 115.700 -0.052 0.000 2.370 292 S HA -0.147 4.326 4.470 0.004 0.000 0.226 292 S C 2.274 176.823 174.600 -0.085 0.000 1.033 292 S CA 1.160 59.362 58.200 0.004 0.000 1.011 292 S CB -0.629 62.629 63.200 0.097 0.000 0.852 292 S HN 0.394 nan 8.310 nan 0.000 0.457 293 A N 2.301 124.873 122.820 -0.414 0.000 1.877 293 A HA 0.312 4.635 4.320 0.004 0.000 0.216 293 A C 2.604 179.961 177.584 -0.379 0.000 1.186 293 A CA 1.858 53.361 52.037 -0.889 0.000 0.620 293 A CB -1.581 16.808 19.000 -1.019 0.000 0.822 293 A HN 0.924 nan 8.150 nan 0.000 0.443 294 A N 0.284 122.967 122.820 -0.227 0.000 1.902 294 A HA -0.221 4.101 4.320 0.004 0.000 0.217 294 A C 1.906 179.448 177.584 -0.071 0.000 1.181 294 A CA 1.925 53.888 52.037 -0.125 0.000 0.623 294 A CB -0.737 18.207 19.000 -0.092 0.000 0.818 294 A HN 0.531 nan 8.150 nan 0.000 0.443 295 N N 0.658 119.327 118.700 -0.051 0.000 2.094 295 N HA -0.172 4.571 4.740 0.004 0.000 0.191 295 N C 2.025 177.546 175.510 0.018 0.000 1.023 295 N CA 1.958 55.002 53.050 -0.009 0.000 0.857 295 N CB -0.529 37.962 38.487 0.007 0.000 1.013 295 N HN 0.665 nan 8.380 nan 0.000 0.426 296 S N -0.202 115.525 115.700 0.045 0.000 2.447 296 S HA -0.063 4.409 4.470 0.004 0.000 0.233 296 S C 1.597 176.235 174.600 0.062 0.000 1.006 296 S CA 1.070 59.334 58.200 0.107 0.000 0.957 296 S CB -0.360 63.013 63.200 0.288 0.000 0.773 296 S HN 0.185 nan 8.310 nan 0.000 0.507 297 V N -1.979 117.945 119.914 0.018 0.000 3.214 297 V HA 0.423 4.546 4.120 0.004 0.000 0.330 297 V C 0.014 176.108 176.094 -0.001 0.000 1.403 297 V CA -0.346 61.959 62.300 0.009 0.000 1.143 297 V CB -1.371 30.448 31.823 -0.006 0.000 1.098 297 V HN 0.364 nan 8.190 nan 0.000 0.463 298 N N -0.039 118.661 118.700 -0.000 0.000 2.747 298 N HA -0.169 4.574 4.740 0.004 0.000 0.249 298 N C 0.018 175.522 175.510 -0.011 0.000 1.107 298 N CA 1.570 54.618 53.050 -0.003 0.000 0.707 298 N CB -1.306 37.181 38.487 0.001 0.000 1.054 298 N HN 0.727 nan 8.380 nan 0.000 0.555 299 K N 0.106 120.494 120.400 -0.020 0.000 2.185 299 K HA 0.644 4.966 4.320 0.004 0.000 0.269 299 K C 0.211 176.795 176.600 -0.026 0.000 0.987 299 K CA 0.318 56.590 56.287 -0.025 0.000 0.865 299 K CB 0.264 32.743 32.500 -0.034 0.000 1.090 299 K HN 0.449 nan 8.250 nan 0.000 0.450 300 N N 3.277 121.964 118.700 -0.021 0.000 2.518 300 N HA 0.585 5.328 4.740 0.004 0.000 0.283 300 N C -0.207 175.289 175.510 -0.022 0.000 1.119 300 N CA -0.375 52.663 53.050 -0.020 0.000 0.983 300 N CB 0.377 38.855 38.487 -0.015 0.000 1.139 300 N HN 0.585 nan 8.380 nan 0.000 0.465 301 L N 1.763 122.972 121.223 -0.023 0.000 2.376 301 L HA 0.434 4.777 4.340 0.004 0.000 0.275 301 L C 1.068 177.928 176.870 -0.016 0.000 0.987 301 L CA -0.905 53.922 54.840 -0.021 0.000 0.828 301 L CB 1.971 44.014 42.059 -0.027 0.000 1.249 301 L HN 0.853 nan 8.230 nan 0.000 0.409 302 T N -0.482 114.065 114.554 -0.012 0.000 2.802 302 T HA 0.175 4.527 4.350 0.004 0.000 0.305 302 T C -1.830 172.866 174.700 -0.006 0.000 1.053 302 T CA -1.204 60.891 62.100 -0.008 0.000 1.058 302 T CB 0.880 69.746 68.868 -0.004 0.000 0.988 302 T HN 0.303 nan 8.240 nan 0.000 0.539 303 P HA -0.086 nan 4.420 nan 0.000 0.216 303 P C 1.695 178.997 177.300 0.003 0.000 1.153 303 P CA 1.747 64.847 63.100 0.001 0.000 0.858 303 P CB -0.365 31.339 31.700 0.007 0.000 0.789 304 A N -0.270 122.552 122.820 0.003 0.000 1.902 304 A HA -0.236 4.087 4.320 0.004 0.000 0.217 304 A C 2.159 179.743 177.584 0.001 0.000 1.181 304 A CA 1.737 53.776 52.037 0.004 0.000 0.623 304 A CB -1.193 17.810 19.000 0.005 0.000 0.818 304 A HN 0.185 nan 8.150 nan 0.000 0.443 305 E N -0.868 119.330 120.200 -0.003 0.000 2.072 305 E HA -0.154 4.198 4.350 0.004 0.000 0.191 305 E C 1.934 178.527 176.600 -0.011 0.000 0.985 305 E CA 1.115 57.511 56.400 -0.008 0.000 0.801 305 E CB -0.211 29.483 29.700 -0.011 0.000 0.750 305 E HN 0.490 nan 8.360 nan 0.000 0.452 306 L N 1.754 122.971 121.223 -0.011 0.000 2.046 306 L HA -0.177 4.165 4.340 0.004 0.000 0.208 306 L C 2.173 179.039 176.870 -0.007 0.000 1.077 306 L CA 1.864 56.696 54.840 -0.014 0.000 0.747 306 L CB -0.323 41.728 42.059 -0.013 0.000 0.896 306 L HN -0.086 nan 8.230 nan 0.000 0.432 307 K N -0.784 119.616 120.400 -0.000 0.000 2.026 307 K HA -0.215 4.108 4.320 0.004 0.000 0.208 307 K C 1.729 178.331 176.600 0.004 0.000 1.048 307 K CA 1.895 58.186 56.287 0.006 0.000 0.929 307 K CB -0.193 32.313 32.500 0.011 0.000 0.713 307 K HN 0.330 nan 8.250 nan 0.000 0.439 308 D N 0.305 120.706 120.400 0.001 0.000 2.144 308 D HA -0.132 4.511 4.640 0.004 0.000 0.199 308 D C 1.932 178.228 176.300 -0.007 0.000 0.984 308 D CA 0.859 54.858 54.000 -0.001 0.000 0.834 308 D CB -0.135 40.664 40.800 -0.002 0.000 0.955 308 D HN 0.033 nan 8.370 nan 0.000 0.465 309 V N 0.803 120.709 119.914 -0.012 0.000 2.295 309 V HA -0.232 3.891 4.120 0.004 0.000 0.246 309 V C 2.590 178.673 176.094 -0.018 0.000 1.049 309 V CA 1.259 63.547 62.300 -0.020 0.000 1.024 309 V CB -0.446 31.360 31.823 -0.029 0.000 0.648 309 V HN 0.202 nan 8.190 nan 0.000 0.447 310 L N -0.634 120.582 121.223 -0.012 0.000 2.017 310 L HA -0.150 4.193 4.340 0.004 0.000 0.208 310 L C 2.425 179.291 176.870 -0.006 0.000 1.073 310 L CA 1.222 56.058 54.840 -0.008 0.000 0.745 310 L CB -0.695 41.366 42.059 0.002 0.000 0.894 310 L HN 0.184 nan 8.230 nan 0.000 0.432 311 V N -0.470 119.444 119.914 -0.000 0.000 2.453 311 V HA -0.195 3.928 4.120 0.004 0.000 0.247 311 V C 2.504 178.594 176.094 -0.008 0.000 1.048 311 V CA 1.857 64.158 62.300 0.003 0.000 1.049 311 V CB -0.344 31.487 31.823 0.014 0.000 0.672 311 V HN 0.619 nan 8.190 nan 0.000 0.457 312 S N 0.059 115.753 115.700 -0.009 0.000 2.562 312 S HA -0.073 4.399 4.470 0.004 0.000 0.221 312 S C 1.542 176.129 174.600 -0.022 0.000 0.975 312 S CA 0.891 59.083 58.200 -0.013 0.000 0.918 312 S CB -0.341 62.854 63.200 -0.009 0.000 0.772 312 S HN 0.714 nan 8.310 nan 0.000 0.531 313 T N -0.421 114.117 114.554 -0.027 0.000 3.085 313 T HA 0.212 4.564 4.350 0.004 0.000 0.264 313 T C 0.659 175.333 174.700 -0.043 0.000 1.019 313 T CA 0.119 62.200 62.100 -0.032 0.000 0.910 313 T CB -0.421 68.428 68.868 -0.031 0.000 1.059 313 T HN 0.471 nan 8.240 nan 0.000 0.542 314 T N 1.868 116.390 114.554 -0.054 0.000 2.903 314 T HA 0.415 4.768 4.350 0.004 0.000 0.314 314 T C 0.504 175.142 174.700 -0.103 0.000 1.078 314 T CA -0.366 61.684 62.100 -0.083 0.000 1.114 314 T CB 0.833 69.629 68.868 -0.120 0.000 0.987 314 T HN 0.481 nan 8.240 nan 0.000 0.548 315 S N 1.953 117.584 115.700 -0.115 0.000 2.646 315 S HA 0.590 5.062 4.470 0.004 0.000 0.276 315 S C -2.614 171.872 174.600 -0.191 0.000 1.222 315 S CA -1.479 56.659 58.200 -0.104 0.000 1.014 315 S CB 0.582 63.749 63.200 -0.055 0.000 0.991 315 S HN 0.743 nan 8.310 nan 0.000 0.533 316 P HA 0.313 nan 4.420 nan 0.000 0.277 316 P C -0.700 176.544 177.300 -0.093 0.000 1.240 316 P CA -0.505 62.511 63.100 -0.141 0.000 0.798 316 P CB 0.196 31.896 31.700 0.000 0.000 0.979 317 F N 0.210 120.200 119.950 0.067 0.000 2.435 317 F HA 0.151 4.681 4.527 0.004 0.000 0.316 317 F C 1.674 177.474 175.800 -0.000 0.000 1.220 317 F CA 0.011 58.015 58.000 0.006 0.000 1.241 317 F CB -0.327 38.649 39.000 -0.040 0.000 1.234 317 F HN 0.238 nan 8.300 nan 0.000 0.569 318 N N 1.001 119.725 118.700 0.040 0.000 2.555 318 N HA 0.326 5.068 4.740 0.004 0.000 0.244 318 N C 0.240 175.751 175.510 0.002 0.000 1.114 318 N CA 0.913 53.939 53.050 -0.040 0.000 0.963 318 N CB -0.334 37.929 38.487 -0.373 0.000 1.276 318 N HN 0.844 nan 8.380 nan 0.000 0.510 319 G N 2.763 111.599 108.800 0.060 0.000 2.569 319 G HA2 -0.285 3.678 3.960 0.004 0.000 0.259 319 G HA3 -0.285 3.678 3.960 0.004 0.000 0.259 319 G C -0.506 174.409 174.900 0.025 0.000 1.263 319 G CA -0.460 44.661 45.100 0.034 0.000 0.928 319 G HN 0.707 nan 8.290 nan 0.000 0.572 320 R N -0.120 120.372 120.500 -0.013 0.000 2.389 320 R HA 0.484 4.826 4.340 0.004 0.000 0.295 320 R C 0.874 177.113 176.300 -0.101 0.000 1.075 320 R CA -0.405 55.672 56.100 -0.039 0.000 1.005 320 R CB 0.395 30.671 30.300 -0.042 0.000 0.987 320 R HN 0.422 nan 8.270 nan 0.000 0.452 321 L N 2.037 123.163 121.223 -0.161 0.000 2.479 321 L HA 0.102 4.445 4.340 0.004 0.000 0.249 321 L C 1.248 177.999 176.870 -0.198 0.000 1.178 321 L CA -0.311 54.379 54.840 -0.250 0.000 0.811 321 L CB 0.588 42.384 42.059 -0.438 0.000 1.187 321 L HN 0.735 nan 8.230 nan 0.000 0.480 322 D N -1.150 119.118 120.400 -0.221 0.000 2.360 322 D HA 0.044 4.687 4.640 0.004 0.000 0.210 322 D C 0.433 176.578 176.300 -0.258 0.000 1.047 322 D CA 0.233 54.109 54.000 -0.207 0.000 0.854 322 D CB 0.475 41.157 40.800 -0.197 0.000 0.936 322 D HN 0.207 nan 8.370 nan 0.000 0.514 323 R N -0.216 120.116 120.500 -0.280 0.000 2.764 323 R HA 0.654 4.997 4.340 0.004 0.000 0.270 323 R C -0.967 175.223 176.300 -0.184 0.000 1.014 323 R CA -0.824 55.091 56.100 -0.308 0.000 0.904 323 R CB 1.399 31.413 30.300 -0.476 0.000 1.236 323 R HN 0.036 nan 8.270 nan 0.000 0.466 324 A N 1.260 124.028 122.820 -0.086 0.000 2.488 324 A HA 0.366 4.689 4.320 0.004 0.000 0.249 324 A C 0.122 177.716 177.584 0.017 0.000 1.083 324 A CA 0.090 52.120 52.037 -0.012 0.000 0.768 324 A CB 0.085 19.110 19.000 0.041 0.000 1.017 324 A HN 0.434 nan 8.150 nan 0.000 0.496 325 L N 2.314 123.544 121.223 0.011 0.000 3.320 325 L HA 0.505 4.848 4.340 0.004 0.000 0.331 325 L C 0.696 177.692 176.870 0.211 0.000 1.306 325 L CA 1.492 56.360 54.840 0.047 0.000 0.892 325 L CB -0.166 41.799 42.059 -0.158 0.000 1.337 325 L HN 1.697 nan 8.230 nan 0.000 0.604 326 G N 0.053 108.962 108.800 0.182 0.000 2.693 326 G HA2 -0.302 3.661 3.960 0.004 0.000 0.226 326 G HA3 -0.302 3.661 3.960 0.004 0.000 0.226 326 G C 0.679 175.719 174.900 0.232 0.000 1.354 326 G CA 0.171 45.380 45.100 0.182 0.000 0.873 326 G HN 0.742 nan 8.290 nan 0.000 0.562 327 S N -0.676 115.102 115.700 0.129 0.000 2.496 327 S HA 0.512 4.985 4.470 0.004 0.000 0.224 327 S C 1.497 176.045 174.600 -0.087 0.000 0.996 327 S CA 1.399 59.634 58.200 0.057 0.000 0.927 327 S CB 0.287 63.495 63.200 0.012 0.000 0.774 327 S HN 2.702 nan 8.310 nan 0.000 0.524 328 G N 0.414 109.064 108.800 -0.251 0.000 2.351 328 G HA2 0.301 4.263 3.960 0.004 0.000 0.279 328 G HA3 0.301 4.263 3.960 0.004 0.000 0.279 328 G C -1.676 172.914 174.900 -0.516 0.000 1.297 328 G CA -0.899 43.655 45.100 -0.910 0.000 0.886 328 G HN 0.278 nan 8.290 nan 0.000 0.493 329 I N 0.943 121.250 120.570 -0.439 0.000 2.365 329 I HA 0.382 4.554 4.170 0.004 0.000 0.291 329 I C 1.167 177.246 176.117 -0.063 0.000 1.004 329 I CA -0.715 60.513 61.300 -0.119 0.000 1.311 329 I CB 1.602 39.595 38.000 -0.013 0.000 1.401 329 I HN 0.359 nan 8.210 nan 0.000 0.491 330 V N 6.326 126.235 119.914 -0.008 0.000 2.720 330 V HA -0.093 4.030 4.120 0.004 0.000 0.307 330 V C -0.138 175.953 176.094 -0.006 0.000 1.071 330 V CA 0.964 63.264 62.300 0.001 0.000 1.199 330 V CB 0.796 32.641 31.823 0.036 0.000 0.900 330 V HN 0.792 nan 8.190 nan 0.000 0.494 331 D N 4.912 125.301 120.400 -0.018 0.000 2.402 331 D HA 0.502 5.144 4.640 0.004 0.000 0.252 331 D C 0.462 176.742 176.300 -0.033 0.000 1.294 331 D CA 0.148 54.132 54.000 -0.027 0.000 0.948 331 D CB 1.652 42.430 40.800 -0.037 0.000 1.202 331 D HN 0.577 nan 8.370 nan 0.000 0.561 332 A N 3.647 126.442 122.820 -0.042 0.000 1.930 332 A HA -0.142 4.181 4.320 0.004 0.000 0.217 332 A C 1.830 179.379 177.584 -0.058 0.000 1.175 332 A CA 1.401 53.405 52.037 -0.056 0.000 0.627 332 A CB -0.300 18.648 19.000 -0.086 0.000 0.815 332 A HN 0.676 nan 8.150 nan 0.000 0.443 333 E N -0.007 120.160 120.200 -0.056 0.000 2.031 333 E HA -0.150 4.202 4.350 0.004 0.000 0.193 333 E C 2.176 178.756 176.600 -0.034 0.000 0.994 333 E CA 1.129 57.505 56.400 -0.041 0.000 0.800 333 E CB -0.265 29.414 29.700 -0.035 0.000 0.752 333 E HN 0.514 nan 8.360 nan 0.000 0.447 334 A N 1.192 123.992 122.820 -0.034 0.000 1.902 334 A HA -0.096 4.227 4.320 0.004 0.000 0.217 334 A C 2.381 179.942 177.584 -0.038 0.000 1.181 334 A CA 1.882 53.900 52.037 -0.032 0.000 0.623 334 A CB -0.762 18.218 19.000 -0.032 0.000 0.818 334 A HN 0.428 nan 8.150 nan 0.000 0.443 335 A N -0.580 122.215 122.820 -0.043 0.000 1.858 335 A HA -0.010 4.313 4.320 0.004 0.000 0.216 335 A C 2.249 179.792 177.584 -0.069 0.000 1.190 335 A CA 1.835 53.843 52.037 -0.049 0.000 0.617 335 A CB -1.020 17.953 19.000 -0.044 0.000 0.827 335 A HN 0.388 nan 8.150 nan 0.000 0.443 336 V N 1.049 120.914 119.914 -0.081 0.000 2.295 336 V HA -0.264 3.859 4.120 0.004 0.000 0.246 336 V C 2.319 178.349 176.094 -0.107 0.000 1.049 336 V CA 2.135 64.359 62.300 -0.127 0.000 1.024 336 V CB -1.012 30.735 31.823 -0.125 0.000 0.648 336 V HN 0.547 nan 8.190 nan 0.000 0.447 337 N N -0.007 118.658 118.700 -0.058 0.000 2.149 337 N HA -0.173 4.570 4.740 0.004 0.000 0.188 337 N C 2.165 177.649 175.510 -0.043 0.000 1.019 337 N CA 1.799 54.827 53.050 -0.037 0.000 0.857 337 N CB -0.505 37.971 38.487 -0.018 0.000 0.997 337 N HN 0.480 nan 8.380 nan 0.000 0.426 338 S N 0.511 116.183 115.700 -0.047 0.000 2.359 338 S HA -0.120 4.353 4.470 0.004 0.000 0.224 338 S C 2.085 176.654 174.600 -0.052 0.000 1.035 338 S CA 1.848 60.022 58.200 -0.043 0.000 1.018 338 S CB -0.360 62.816 63.200 -0.040 0.000 0.876 338 S HN 0.244 nan 8.310 nan 0.000 0.448 339 V N -0.040 119.829 119.914 -0.075 0.000 2.871 339 V HA 0.181 4.304 4.120 0.004 0.000 0.256 339 V C 2.044 178.085 176.094 -0.089 0.000 1.082 339 V CA 1.325 63.574 62.300 -0.085 0.000 1.105 339 V CB -0.886 30.872 31.823 -0.109 0.000 0.713 339 V HN 0.504 nan 8.190 nan 0.000 0.473 340 L N 1.457 122.623 121.223 -0.096 0.000 2.478 340 L HA 0.471 4.813 4.340 0.004 0.000 0.223 340 L C 1.388 178.241 176.870 -0.029 0.000 1.140 340 L CA 0.760 55.559 54.840 -0.068 0.000 0.842 340 L CB -0.978 41.047 42.059 -0.057 0.000 0.953 340 L HN 0.725 nan 8.230 nan 0.000 0.452 341 G N 0.000 108.783 108.800 -0.029 0.000 5.446 341 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 341 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 341 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 341 G HN 0.000 nan 8.290 nan 0.000 0.925