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 2pkr_1_R DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQG 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.510 176.600 -0.150 0.000 0.988 0 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 0 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 1 L N 1.871 122.959 121.223 -0.224 0.000 4.091 1 L HA -0.191 4.149 4.340 -0.001 0.000 0.526 1 L C -0.446 176.292 176.870 -0.220 0.000 0.961 1 L CA 1.217 55.877 54.840 -0.300 0.000 0.778 1 L CB -0.629 41.222 42.059 -0.346 0.000 0.861 1 L HN 0.506 nan 8.230 nan 0.000 0.901 2 K N 4.959 125.217 120.400 -0.237 0.000 2.237 2 K HA 0.231 4.551 4.320 -0.001 0.000 0.283 2 K C -0.240 176.225 176.600 -0.225 0.000 1.080 2 K CA -0.381 55.793 56.287 -0.189 0.000 0.965 2 K CB 0.204 32.611 32.500 -0.155 0.000 1.098 2 K HN 0.412 nan 8.250 nan 0.000 0.434 3 V N 2.032 121.836 119.914 -0.184 0.000 2.539 3 V HA 0.492 4.611 4.120 -0.001 0.000 0.292 3 V C 0.145 176.098 176.094 -0.236 0.000 1.045 3 V CA -0.812 61.373 62.300 -0.191 0.000 0.945 3 V CB 1.516 33.292 31.823 -0.078 0.000 0.993 3 V HN 0.790 nan 8.190 nan 0.000 0.464 4 A N 5.241 127.837 122.820 -0.373 0.000 2.371 4 A HA 0.852 5.171 4.320 -0.001 0.000 0.311 4 A C -0.878 176.501 177.584 -0.341 0.000 1.068 4 A CA -0.561 51.198 52.037 -0.464 0.000 0.744 4 A CB 0.970 19.306 19.000 -1.106 0.000 1.239 4 A HN 0.749 nan 8.150 nan 0.000 0.435 5 I N 2.261 122.729 120.570 -0.170 0.000 2.330 5 I HA 0.207 4.377 4.170 -0.001 0.000 0.289 5 I C -0.197 175.939 176.117 0.033 0.000 1.001 5 I CA -0.445 60.800 61.300 -0.092 0.000 1.193 5 I CB 1.501 39.526 38.000 0.041 0.000 1.345 5 I HN 0.695 nan 8.210 nan 0.000 0.461 6 N N 4.865 123.596 118.700 0.052 0.000 2.457 6 N HA 0.583 5.322 4.740 -0.001 0.000 0.250 6 N C -0.274 175.372 175.510 0.227 0.000 0.982 6 N CA 0.134 53.319 53.050 0.226 0.000 0.941 6 N CB 1.165 39.847 38.487 0.325 0.000 1.120 6 N HN 0.822 nan 8.380 nan 0.000 0.505 7 G N 2.998 111.949 108.800 0.252 0.000 3.055 7 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.654 7 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.654 7 G C -0.675 174.398 174.900 0.288 0.000 1.134 7 G CA -0.796 44.446 45.100 0.235 0.000 1.049 7 G HN 0.508 nan 8.290 nan 0.000 0.458 8 F N 3.627 123.635 119.950 0.097 0.000 2.954 8 F HA 0.508 5.034 4.527 -0.001 0.000 0.300 8 F C 1.218 177.069 175.800 0.085 0.000 1.206 8 F CA -0.281 57.774 58.000 0.091 0.000 1.345 8 F CB -0.198 38.860 39.000 0.096 0.000 1.206 8 F HN 0.608 nan 8.300 nan 0.000 0.537 9 G N 0.823 109.656 108.800 0.055 0.000 2.531 9 G HA2 0.139 4.098 3.960 -0.001 0.000 0.253 9 G HA3 0.139 4.098 3.960 -0.001 0.000 0.253 9 G C 1.068 175.923 174.900 -0.076 0.000 1.439 9 G CA -0.424 44.667 45.100 -0.016 0.000 1.056 9 G HN 0.119 nan 8.290 nan 0.000 0.555 10 R N -0.787 119.700 120.500 -0.023 0.000 2.112 10 R HA -0.115 4.224 4.340 -0.001 0.000 0.242 10 R C 2.425 178.734 176.300 0.015 0.000 1.137 10 R CA 1.021 57.116 56.100 -0.009 0.000 0.944 10 R CB -1.022 29.297 30.300 0.032 0.000 0.857 10 R HN 0.426 nan 8.270 nan 0.000 0.435 11 I N -0.088 120.512 120.570 0.051 0.000 2.202 11 I HA -0.109 4.060 4.170 -0.001 0.000 0.242 11 I C 2.443 178.631 176.117 0.118 0.000 1.091 11 I CA 1.548 62.913 61.300 0.107 0.000 1.368 11 I CB -1.849 36.229 38.000 0.130 0.000 1.058 11 I HN 0.232 nan 8.210 nan 0.000 0.410 12 G N 1.103 109.953 108.800 0.084 0.000 2.440 12 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 12 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 12 G C 1.878 176.846 174.900 0.113 0.000 1.154 12 G CA 0.467 45.659 45.100 0.153 0.000 0.767 12 G HN 0.341 nan 8.290 nan 0.000 0.552 13 R N 0.036 120.399 120.500 -0.229 0.000 2.093 13 R HA 0.049 4.389 4.340 -0.001 0.000 0.224 13 R C 2.333 178.567 176.300 -0.109 0.000 1.101 13 R CA 0.765 56.629 56.100 -0.394 0.000 0.979 13 R CB -0.470 29.453 30.300 -0.628 0.000 0.877 13 R HN 0.336 nan 8.270 nan 0.000 0.441 14 N N 0.661 119.349 118.700 -0.019 0.000 2.120 14 N HA -0.183 4.556 4.740 -0.001 0.000 0.188 14 N C 1.710 177.190 175.510 -0.050 0.000 1.024 14 N CA 1.253 54.327 53.050 0.040 0.000 0.852 14 N CB -0.158 38.396 38.487 0.113 0.000 1.003 14 N HN 0.075 nan 8.380 nan 0.000 0.424 15 F N 2.240 122.132 119.950 -0.096 0.000 2.069 15 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 15 F C 2.374 178.129 175.800 -0.074 0.000 1.113 15 F CA 1.120 59.057 58.000 -0.106 0.000 1.214 15 F CB -0.637 38.345 39.000 -0.030 0.000 0.978 15 F HN -0.051 nan 8.300 nan 0.000 0.474 16 L N 0.781 122.068 121.223 0.106 0.000 2.012 16 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 16 L C 1.249 178.062 176.870 -0.095 0.000 1.073 16 L CA 1.282 56.145 54.840 0.040 0.000 0.748 16 L CB -0.372 41.869 42.059 0.304 0.000 0.891 16 L HN 0.015 nan 8.230 nan 0.000 0.431 17 R N -0.402 120.008 120.500 -0.151 0.000 3.152 17 R HA -0.063 4.276 4.340 -0.001 0.000 0.209 17 R C 0.419 176.695 176.300 -0.039 0.000 1.649 17 R CA 0.728 56.722 56.100 -0.177 0.000 1.185 17 R CB -0.635 29.475 30.300 -0.317 0.000 1.258 17 R HN 0.453 nan 8.270 nan 0.000 0.656 18 H N -0.604 118.420 119.070 -0.077 0.000 4.580 18 H HA -0.195 4.360 4.556 -0.001 0.000 0.103 18 H C 1.365 176.736 175.328 0.072 0.000 0.617 18 H CA 1.642 57.728 56.048 0.063 0.000 1.189 18 H CB -1.221 28.703 29.762 0.271 0.000 0.548 18 H HN 0.587 nan 8.280 nan 0.000 0.662 19 G N 1.152 109.998 108.800 0.076 0.000 2.712 19 G HA2 0.027 3.986 3.960 -0.001 0.000 0.212 19 G HA3 0.027 3.986 3.960 -0.001 0.000 0.212 19 G C 0.644 175.526 174.900 -0.029 0.000 1.142 19 G CA 0.200 45.329 45.100 0.048 0.000 0.789 19 G HN 0.221 nan 8.290 nan 0.000 0.535 20 R N 0.857 121.313 120.500 -0.074 0.000 2.582 20 R HA 0.348 4.688 4.340 -0.001 0.000 0.271 20 R C -0.119 176.130 176.300 -0.084 0.000 1.078 20 R CA -0.156 55.897 56.100 -0.079 0.000 1.127 20 R CB 0.554 30.791 30.300 -0.105 0.000 1.038 20 R HN 0.063 nan 8.270 nan 0.000 0.500 21 K N 1.529 121.890 120.400 -0.064 0.000 2.164 21 K HA 0.186 4.506 4.320 -0.001 0.000 0.258 21 K C -0.395 176.172 176.600 -0.055 0.000 0.951 21 K CA -0.682 55.569 56.287 -0.060 0.000 0.844 21 K CB 0.851 33.325 32.500 -0.044 0.000 1.099 21 K HN 0.485 nan 8.250 nan 0.000 0.435 22 D N 0.578 120.946 120.400 -0.053 0.000 2.735 22 D HA -0.167 4.473 4.640 -0.001 0.000 0.235 22 D C -0.437 175.833 176.300 -0.051 0.000 1.175 22 D CA 0.814 54.786 54.000 -0.046 0.000 0.683 22 D CB -0.774 40.005 40.800 -0.036 0.000 1.008 22 D HN 0.515 nan 8.370 nan 0.000 0.416 23 S N 0.981 116.645 115.700 -0.061 0.000 2.545 23 S HA 0.332 4.802 4.470 -0.001 0.000 0.275 23 S C -1.016 173.548 174.600 -0.060 0.000 1.299 23 S CA -1.173 56.987 58.200 -0.066 0.000 1.048 23 S CB 1.514 64.665 63.200 -0.081 0.000 0.938 23 S HN 0.039 nan 8.310 nan 0.000 0.496 24 P HA 0.150 nan 4.420 nan 0.000 0.245 24 P C -0.374 176.877 177.300 -0.080 0.000 1.212 24 P CA 0.258 63.320 63.100 -0.063 0.000 0.774 24 P CB -0.004 31.664 31.700 -0.054 0.000 0.999 25 L N 0.202 121.382 121.223 -0.071 0.000 2.325 25 L HA 0.523 4.862 4.340 -0.001 0.000 0.278 25 L C -0.048 176.788 176.870 -0.057 0.000 1.023 25 L CA -0.658 54.142 54.840 -0.067 0.000 0.811 25 L CB 1.363 43.402 42.059 -0.033 0.000 1.249 25 L HN -0.251 nan 8.230 nan 0.000 0.431 26 D N 1.711 122.074 120.400 -0.062 0.000 2.421 26 D HA 0.292 4.932 4.640 -0.001 0.000 0.254 26 D C -1.005 175.274 176.300 -0.036 0.000 1.238 26 D CA -0.315 53.657 54.000 -0.047 0.000 0.919 26 D CB 1.782 42.544 40.800 -0.063 0.000 1.152 26 D HN 0.070 nan 8.370 nan 0.000 0.552 27 V N 4.819 124.735 119.914 0.003 0.000 2.405 27 V HA 0.112 4.231 4.120 -0.001 0.000 0.264 27 V C 1.588 177.679 176.094 -0.004 0.000 1.048 27 V CA -0.138 62.175 62.300 0.021 0.000 0.966 27 V CB 0.905 32.785 31.823 0.095 0.000 1.015 27 V HN 0.598 nan 8.190 nan 0.000 0.477 28 V N 3.470 123.362 119.914 -0.037 0.000 3.621 28 V HA 0.445 4.565 4.120 -0.001 0.000 0.263 28 V C 0.422 176.506 176.094 -0.018 0.000 1.272 28 V CA 0.341 62.624 62.300 -0.028 0.000 1.080 28 V CB 0.872 32.673 31.823 -0.037 0.000 0.816 28 V HN 0.511 nan 8.190 nan 0.000 0.451 29 V N 0.093 119.985 119.914 -0.036 0.000 3.178 29 V HA 0.669 4.788 4.120 -0.001 0.000 0.302 29 V C -1.862 174.219 176.094 -0.021 0.000 1.262 29 V CA -0.782 61.520 62.300 0.004 0.000 1.030 29 V CB 2.596 34.480 31.823 0.101 0.000 1.074 29 V HN 0.301 nan 8.190 nan 0.000 0.438 30 I N 3.757 124.324 120.570 -0.006 0.000 2.534 30 I HA 0.415 4.585 4.170 -0.001 0.000 0.288 30 I C -0.977 175.172 176.117 0.054 0.000 1.077 30 I CA -0.615 60.648 61.300 -0.061 0.000 1.051 30 I CB 2.147 39.928 38.000 -0.364 0.000 1.234 30 I HN 0.671 nan 8.210 nan 0.000 0.425 31 N N 4.905 123.706 118.700 0.168 0.000 2.469 31 N HA 0.134 4.874 4.740 -0.001 0.000 0.239 31 N C -1.228 174.370 175.510 0.146 0.000 1.053 31 N CA -0.026 53.138 53.050 0.189 0.000 0.937 31 N CB 0.559 39.220 38.487 0.290 0.000 1.163 31 N HN 0.424 nan 8.380 nan 0.000 0.509 32 D N 2.237 122.695 120.400 0.096 0.000 2.453 32 D HA 0.154 4.794 4.640 -0.001 0.000 0.238 32 D C 0.600 176.968 176.300 0.113 0.000 1.088 32 D CA -0.326 53.754 54.000 0.134 0.000 0.854 32 D CB 1.051 41.922 40.800 0.119 0.000 1.076 32 D HN 0.569 nan 8.370 nan 0.000 0.533 33 T N 0.386 115.012 114.554 0.120 0.000 2.977 33 T HA 0.070 4.419 4.350 -0.001 0.000 0.271 33 T C 1.237 175.987 174.700 0.083 0.000 1.105 33 T CA 0.252 62.406 62.100 0.091 0.000 1.116 33 T CB 0.018 68.941 68.868 0.092 0.000 0.878 33 T HN 0.350 nan 8.240 nan 0.000 0.509 37 V N 0.830 120.781 119.914 0.060 0.000 2.307 37 V HA -0.107 4.013 4.120 -0.001 0.000 0.245 37 V C 2.868 179.017 176.094 0.090 0.000 1.045 37 V CA 2.029 64.365 62.300 0.061 0.000 1.024 37 V CB -0.436 31.414 31.823 0.044 0.000 0.651 37 V HN 0.617 nan 8.190 nan 0.000 0.449 38 K N 0.097 120.547 120.400 0.084 0.000 2.032 38 K HA -0.247 4.073 4.320 -0.001 0.000 0.209 38 K C 2.189 178.877 176.600 0.147 0.000 1.048 38 K CA 1.859 58.205 56.287 0.098 0.000 0.927 38 K CB -0.513 32.023 32.500 0.061 0.000 0.712 38 K HN 0.616 nan 8.250 nan 0.000 0.441 39 Q N 0.258 120.142 119.800 0.139 0.000 2.050 39 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 39 Q C 1.996 178.152 176.000 0.259 0.000 0.980 39 Q CA 1.736 57.648 55.803 0.183 0.000 0.840 39 Q CB -0.104 28.721 28.738 0.147 0.000 0.898 39 Q HN 0.281 nan 8.270 nan 0.000 0.424 40 A N 0.187 123.161 122.820 0.256 0.000 1.883 40 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 40 A C 2.233 180.037 177.584 0.366 0.000 1.186 40 A CA 1.977 54.242 52.037 0.379 0.000 0.624 40 A CB -1.173 17.941 19.000 0.191 0.000 0.822 40 A HN 0.488 nan 8.150 nan 0.000 0.444 41 S N -1.578 114.270 115.700 0.246 0.000 2.356 41 S HA -0.254 4.215 4.470 -0.001 0.000 0.223 41 S C 2.010 176.755 174.600 0.241 0.000 1.032 41 S CA 1.944 60.275 58.200 0.218 0.000 1.005 41 S CB -0.518 62.779 63.200 0.162 0.000 0.867 41 S HN 0.782 nan 8.310 nan 0.000 0.449 42 H N 0.957 120.135 119.070 0.180 0.000 2.293 42 H HA 0.104 4.660 4.556 -0.001 0.000 0.300 42 H C 1.884 177.343 175.328 0.219 0.000 1.082 42 H CA 2.127 58.306 56.048 0.218 0.000 1.308 42 H CB -0.384 29.491 29.762 0.188 0.000 1.375 42 H HN 0.347 nan 8.280 nan 0.000 0.495 43 L N -0.136 121.225 121.223 0.231 0.000 2.362 43 L HA -0.087 4.253 4.340 -0.001 0.000 0.219 43 L C 2.102 178.979 176.870 0.013 0.000 1.134 43 L CA 0.375 55.279 54.840 0.107 0.000 0.807 43 L CB -0.198 41.930 42.059 0.116 0.000 0.927 43 L HN 0.324 nan 8.230 nan 0.000 0.447 44 L N -0.012 121.255 121.223 0.074 0.000 2.162 44 L HA -0.092 4.247 4.340 -0.001 0.000 0.205 44 L C 2.387 179.274 176.870 0.030 0.000 1.086 44 L CA 1.637 56.506 54.840 0.047 0.000 0.778 44 L CB -0.366 41.855 42.059 0.271 0.000 0.928 44 L HN -0.014 nan 8.230 nan 0.000 0.446 45 K N -0.541 119.848 120.400 -0.019 0.000 2.007 45 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 45 K C -0.289 176.060 176.600 -0.419 0.000 1.047 45 K CA 1.287 57.443 56.287 -0.219 0.000 0.937 45 K CB -0.362 31.884 32.500 -0.423 0.000 0.718 45 K HN 0.293 nan 8.250 nan 0.000 0.438 46 Y N 0.993 121.213 120.300 -0.133 0.000 2.328 46 Y HA 0.357 4.907 4.550 -0.001 0.000 0.337 46 Y C -0.610 175.232 175.900 -0.097 0.000 1.008 46 Y CA -1.146 56.871 58.100 -0.138 0.000 1.129 46 Y CB 1.388 39.691 38.460 -0.263 0.000 1.185 46 Y HN 0.029 nan 8.280 nan 0.000 0.476 47 D N 1.117 121.555 120.400 0.064 0.000 2.788 47 D HA 0.180 4.820 4.640 -0.001 0.000 0.247 47 D C -0.034 176.283 176.300 0.029 0.000 1.236 47 D CA -0.196 53.816 54.000 0.021 0.000 0.898 47 D CB 2.030 42.810 40.800 -0.033 0.000 1.401 47 D HN 0.506 nan 8.370 nan 0.000 0.549 48 S N 2.530 118.251 115.700 0.034 0.000 2.469 48 S HA -0.020 4.449 4.470 -0.001 0.000 0.238 48 S C 1.743 176.349 174.600 0.009 0.000 0.998 48 S CA 0.646 58.864 58.200 0.031 0.000 0.957 48 S CB 0.247 63.473 63.200 0.043 0.000 0.764 48 S HN 0.581 nan 8.310 nan 0.000 0.514 49 I N -0.420 120.148 120.570 -0.004 0.000 3.300 49 I HA 0.136 4.305 4.170 -0.001 0.000 0.279 49 I C 1.379 177.460 176.117 -0.060 0.000 1.172 49 I CA 0.519 61.803 61.300 -0.027 0.000 1.431 49 I CB 0.099 38.088 38.000 -0.017 0.000 1.240 49 I HN 0.147 nan 8.210 nan 0.000 0.453 50 L N 0.609 121.793 121.223 -0.065 0.000 2.509 50 L HA 0.330 4.669 4.340 -0.001 0.000 0.222 50 L C 1.020 177.832 176.870 -0.096 0.000 1.123 50 L CA 0.258 55.026 54.840 -0.120 0.000 0.856 50 L CB -0.470 41.513 42.059 -0.127 0.000 0.985 50 L HN 0.413 nan 8.230 nan 0.000 0.456 51 G N -0.038 108.736 108.800 -0.044 0.000 2.757 51 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.638 51 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.638 51 G C -0.239 174.665 174.900 0.007 0.000 1.344 51 G CA -0.636 44.457 45.100 -0.013 0.000 0.855 51 G HN -0.034 nan 8.290 nan 0.000 0.537 52 T N 1.515 116.087 114.554 0.031 0.000 2.853 52 T HA 0.360 4.710 4.350 -0.001 0.000 0.298 52 T C 0.421 175.143 174.700 0.036 0.000 0.978 52 T CA 0.137 62.232 62.100 -0.008 0.000 1.152 52 T CB 0.500 69.373 68.868 0.009 0.000 0.914 52 T HN 0.739 nan 8.240 nan 0.000 0.539 53 F N 3.694 123.535 119.950 -0.182 0.000 2.571 53 F HA 0.080 4.607 4.527 -0.001 0.000 0.384 53 F C 0.786 176.511 175.800 -0.125 0.000 1.058 53 F CA -1.703 56.215 58.000 -0.137 0.000 1.200 53 F CB 0.008 38.916 39.000 -0.153 0.000 1.077 53 F HN 0.508 nan 8.300 nan 0.000 0.558 54 D N 4.884 125.312 120.400 0.046 0.000 2.688 54 D HA 0.474 5.113 4.640 -0.001 0.000 0.228 54 D C -0.845 175.239 176.300 -0.359 0.000 1.116 54 D CA 0.278 54.205 54.000 -0.122 0.000 1.023 54 D CB -0.497 40.298 40.800 -0.009 0.000 1.100 54 D HN 0.667 nan 8.370 nan 0.000 0.487 55 A N 1.964 124.454 122.820 -0.550 0.000 2.608 55 A HA 0.368 4.687 4.320 -0.001 0.000 0.292 55 A C -1.244 176.099 177.584 -0.401 0.000 1.066 55 A CA -0.960 50.727 52.037 -0.584 0.000 0.676 55 A CB 1.098 19.405 19.000 -1.154 0.000 1.277 55 A HN 0.187 nan 8.150 nan 0.000 0.413 56 D N 1.563 121.809 120.400 -0.256 0.000 2.344 56 D HA 0.398 5.037 4.640 -0.001 0.000 0.253 56 D C -0.546 175.664 176.300 -0.151 0.000 1.255 56 D CA 0.538 54.443 54.000 -0.159 0.000 0.894 56 D CB 1.214 41.959 40.800 -0.092 0.000 1.067 56 D HN 0.215 nan 8.370 nan 0.000 0.492 57 V N 4.093 123.934 119.914 -0.123 0.000 2.448 57 V HA 0.454 4.574 4.120 -0.001 0.000 0.295 57 V C 0.269 176.361 176.094 -0.003 0.000 1.025 57 V CA -0.639 61.630 62.300 -0.052 0.000 0.859 57 V CB 1.882 33.695 31.823 -0.017 0.000 0.988 57 V HN 0.503 nan 8.190 nan 0.000 0.431 58 K N 1.569 121.983 120.400 0.023 0.000 2.579 58 K HA 0.613 4.933 4.320 -0.001 0.000 0.284 58 K C -0.171 176.460 176.600 0.050 0.000 0.990 58 K CA -0.596 55.718 56.287 0.044 0.000 0.880 58 K CB 1.939 34.456 32.500 0.029 0.000 1.488 58 K HN 0.593 nan 8.250 nan 0.000 0.425 59 T N -1.367 113.223 114.554 0.059 0.000 3.332 59 T HA 0.286 4.635 4.350 -0.001 0.000 0.367 59 T C 0.924 175.645 174.700 0.036 0.000 1.244 59 T CA -0.038 62.093 62.100 0.052 0.000 0.977 59 T CB -0.508 68.394 68.868 0.057 0.000 1.784 59 T HN 0.699 nan 8.240 nan 0.000 0.553 60 G N 0.068 108.882 108.800 0.022 0.000 2.361 60 G HA2 0.379 4.338 3.960 -0.001 0.000 0.260 60 G HA3 0.379 4.338 3.960 -0.001 0.000 0.260 60 G C -0.699 174.212 174.900 0.019 0.000 1.261 60 G CA -0.512 44.599 45.100 0.019 0.000 0.897 60 G HN 0.731 nan 8.290 nan 0.000 0.499 61 D N 0.635 121.046 120.400 0.019 0.000 2.643 61 D HA 0.165 4.804 4.640 -0.001 0.000 0.244 61 D C 1.525 177.836 176.300 0.018 0.000 1.257 61 D CA -0.057 53.955 54.000 0.021 0.000 0.831 61 D CB 0.767 41.581 40.800 0.023 0.000 1.043 61 D HN 0.351 nan 8.370 nan 0.000 0.488 62 S N -1.142 114.568 115.700 0.017 0.000 2.540 62 S HA 0.524 4.994 4.470 -0.001 0.000 0.222 62 S C 0.731 175.339 174.600 0.014 0.000 1.008 62 S CA -0.614 57.595 58.200 0.016 0.000 0.939 62 S CB 1.043 64.252 63.200 0.015 0.000 0.865 62 S HN 0.216 nan 8.310 nan 0.000 0.499 63 A N 1.718 124.547 122.820 0.014 0.000 2.486 63 A HA 0.932 5.251 4.320 -0.001 0.000 0.289 63 A C -0.837 176.754 177.584 0.012 0.000 1.176 63 A CA -1.107 50.936 52.037 0.009 0.000 0.757 63 A CB 1.090 20.096 19.000 0.011 0.000 1.337 63 A HN 0.616 nan 8.150 nan 0.000 0.423 64 I N -2.159 118.415 120.570 0.007 0.000 3.074 64 I HA 0.850 5.019 4.170 -0.001 0.000 0.310 64 I C -0.519 175.609 176.117 0.018 0.000 1.153 64 I CA -0.694 60.618 61.300 0.020 0.000 0.993 64 I CB 2.487 40.504 38.000 0.028 0.000 1.237 64 I HN 0.697 nan 8.210 nan 0.000 0.443 65 S N 2.537 118.251 115.700 0.023 0.000 2.538 65 S HA 0.793 5.263 4.470 -0.001 0.000 0.288 65 S C -1.005 173.599 174.600 0.005 0.000 1.108 65 S CA -0.625 57.584 58.200 0.015 0.000 0.971 65 S CB 1.853 65.058 63.200 0.009 0.000 1.041 65 S HN 0.602 nan 8.310 nan 0.000 0.483 66 V N 2.915 122.830 119.914 0.001 0.000 2.326 66 V HA 0.411 4.531 4.120 -0.001 0.000 0.281 66 V C -0.536 175.534 176.094 -0.041 0.000 1.015 66 V CA -0.528 61.743 62.300 -0.048 0.000 0.823 66 V CB 0.580 32.387 31.823 -0.027 0.000 1.009 66 V HN 1.084 nan 8.190 nan 0.000 0.436 67 D N 4.531 124.885 120.400 -0.077 0.000 2.708 67 D HA -0.201 4.439 4.640 -0.001 0.000 0.236 67 D C 1.370 177.668 176.300 -0.003 0.000 1.146 67 D CA 1.889 55.868 54.000 -0.036 0.000 0.662 67 D CB -1.061 39.750 40.800 0.018 0.000 1.059 67 D HN 1.324 nan 8.370 nan 0.000 0.428 68 G N -0.148 108.648 108.800 -0.007 0.000 2.268 68 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.240 68 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.240 68 G C 0.416 175.322 174.900 0.010 0.000 1.010 68 G CA 0.553 45.654 45.100 0.001 0.000 0.618 68 G HN 0.599 nan 8.290 nan 0.000 0.516 69 K N 1.570 121.983 120.400 0.020 0.000 2.338 69 K HA 0.500 4.820 4.320 -0.001 0.000 0.290 69 K C 0.500 177.113 176.600 0.022 0.000 1.069 69 K CA -0.455 55.847 56.287 0.026 0.000 0.941 69 K CB 0.553 33.080 32.500 0.046 0.000 1.023 69 K HN 0.078 nan 8.250 nan 0.000 0.477 70 V N 6.634 126.557 119.914 0.015 0.000 2.614 70 V HA 0.176 4.295 4.120 -0.001 0.000 0.291 70 V C 0.392 176.493 176.094 0.011 0.000 1.049 70 V CA -0.110 62.198 62.300 0.012 0.000 1.038 70 V CB 0.721 32.550 31.823 0.010 0.000 0.980 70 V HN 0.672 nan 8.190 nan 0.000 0.481 71 I N 4.147 124.720 120.570 0.006 0.000 2.447 71 I HA 0.375 4.544 4.170 -0.001 0.000 0.287 71 I C -0.069 176.041 176.117 -0.011 0.000 1.023 71 I CA -0.964 60.332 61.300 -0.005 0.000 1.083 71 I CB 1.905 39.894 38.000 -0.017 0.000 1.245 71 I HN 0.509 nan 8.210 nan 0.000 0.434 72 K N 5.163 125.565 120.400 0.002 0.000 2.319 72 K HA 0.396 4.716 4.320 -0.001 0.000 0.265 72 K C -1.161 175.442 176.600 0.004 0.000 1.000 72 K CA 0.105 56.401 56.287 0.015 0.000 0.943 72 K CB 0.852 33.377 32.500 0.041 0.000 0.950 72 K HN 0.381 nan 8.250 nan 0.000 0.485 73 V N 5.301 125.220 119.914 0.008 0.000 2.525 73 V HA 0.423 4.542 4.120 -0.001 0.000 0.299 73 V C -0.676 175.433 176.094 0.024 0.000 1.034 73 V CA -0.770 61.528 62.300 -0.004 0.000 0.863 73 V CB 1.380 33.187 31.823 -0.026 0.000 0.999 73 V HN 0.710 nan 8.190 nan 0.000 0.423 74 V N 1.862 121.802 119.914 0.043 0.000 3.158 74 V HA 0.928 5.048 4.120 -0.001 0.000 0.315 74 V C -0.177 175.934 176.094 0.028 0.000 1.148 74 V CA -0.726 61.590 62.300 0.027 0.000 1.042 74 V CB 2.367 34.196 31.823 0.010 0.000 1.101 74 V HN 0.728 nan 8.190 nan 0.000 0.448 75 S N 1.384 117.088 115.700 0.008 0.000 2.737 75 S HA 0.594 5.064 4.470 -0.001 0.000 0.269 75 S C -1.446 173.153 174.600 -0.001 0.000 1.150 75 S CA -0.370 57.843 58.200 0.022 0.000 1.077 75 S CB 0.560 63.778 63.200 0.029 0.000 1.075 75 S HN 0.995 nan 8.310 nan 0.000 0.476 76 D N 1.080 121.480 120.400 0.001 0.000 2.931 76 D HA 0.233 4.872 4.640 -0.001 0.000 0.215 76 D C 0.399 176.709 176.300 0.016 0.000 1.297 76 D CA -0.472 53.515 54.000 -0.021 0.000 0.892 76 D CB 1.343 42.089 40.800 -0.090 0.000 1.642 76 D HN 0.290 nan 8.370 nan 0.000 0.560 77 R N 1.425 121.948 120.500 0.039 0.000 2.236 77 R HA 0.020 4.359 4.340 -0.001 0.000 0.208 77 R C 0.550 176.899 176.300 0.081 0.000 1.036 77 R CA 0.276 56.439 56.100 0.104 0.000 1.001 77 R CB 0.178 30.537 30.300 0.097 0.000 0.896 77 R HN 0.161 nan 8.270 nan 0.000 0.464 78 N N 0.904 119.584 118.700 -0.034 0.000 2.485 78 N HA 0.116 4.855 4.740 -0.001 0.000 0.243 78 N C -2.164 173.195 175.510 -0.251 0.000 0.987 78 N CA -2.283 50.691 53.050 -0.127 0.000 0.940 78 N CB 1.726 40.154 38.487 -0.098 0.000 1.122 78 N HN -0.203 nan 8.380 nan 0.000 0.509 79 P HA -0.161 nan 4.420 nan 0.000 0.218 79 P C 1.487 178.542 177.300 -0.408 0.000 1.148 79 P CA 0.906 63.689 63.100 -0.527 0.000 0.822 79 P CB 0.234 31.330 31.700 -1.007 0.000 0.784 80 V N -2.428 117.295 119.914 -0.319 0.000 2.568 80 V HA -0.218 3.902 4.120 -0.001 0.000 0.253 80 V C 1.345 177.315 176.094 -0.206 0.000 1.072 80 V CA 1.990 64.159 62.300 -0.219 0.000 1.084 80 V CB -1.802 29.928 31.823 -0.155 0.000 0.676 80 V HN 0.126 nan 8.190 nan 0.000 0.469 81 N N 0.263 118.828 118.700 -0.225 0.000 2.322 81 N HA 0.324 5.063 4.740 -0.001 0.000 0.194 81 N C 0.107 175.443 175.510 -0.290 0.000 1.126 81 N CA -0.230 52.699 53.050 -0.202 0.000 0.845 81 N CB 0.066 38.462 38.487 -0.151 0.000 0.976 81 N HN 0.450 nan 8.380 nan 0.000 0.475 82 L N 2.138 123.086 121.223 -0.459 0.000 2.397 82 L HA 0.209 4.548 4.340 -0.001 0.000 0.271 82 L C -1.516 174.957 176.870 -0.662 0.000 1.148 82 L CA -1.518 52.852 54.840 -0.783 0.000 0.825 82 L CB 0.531 41.715 42.059 -1.458 0.000 1.117 82 L HN -0.096 nan 8.230 nan 0.000 0.456 83 P HA -0.032 nan 4.420 nan 0.000 0.237 83 P C 0.507 177.912 177.300 0.175 0.000 1.723 83 P CA 0.162 63.184 63.100 -0.130 0.000 0.882 83 P CB -0.200 31.470 31.700 -0.050 0.000 1.810 84 W N 0.500 121.815 121.300 0.025 0.000 2.407 84 W HA -0.051 4.609 4.660 -0.001 0.000 0.305 84 W C 2.510 179.045 176.519 0.027 0.000 1.196 84 W CA 0.519 57.881 57.345 0.029 0.000 1.311 84 W CB -0.966 28.523 29.460 0.049 0.000 1.135 84 W HN 0.127 nan 8.180 nan 0.000 0.514 85 G N 0.790 109.758 108.800 0.281 0.000 2.459 85 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 85 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 85 G C 1.019 175.996 174.900 0.128 0.000 1.183 85 G CA 1.562 46.763 45.100 0.168 0.000 0.776 85 G HN 0.104 nan 8.290 nan 0.000 0.552 86 D N 0.517 120.981 120.400 0.108 0.000 2.149 86 D HA -0.084 4.555 4.640 -0.001 0.000 0.198 86 D C 2.446 178.801 176.300 0.091 0.000 0.990 86 D CA 0.912 54.959 54.000 0.079 0.000 0.839 86 D CB -0.217 40.615 40.800 0.053 0.000 0.948 86 D HN 0.353 nan 8.370 nan 0.000 0.460 87 M N -0.965 118.717 119.600 0.137 0.000 2.541 87 M HA 0.140 4.619 4.480 -0.001 0.000 0.252 87 M C 1.111 177.457 176.300 0.077 0.000 1.125 87 M CA 0.571 55.941 55.300 0.117 0.000 1.091 87 M CB 0.631 33.335 32.600 0.174 0.000 1.420 87 M HN 0.079 nan 8.290 nan 0.000 0.486 88 G N 1.683 110.535 108.800 0.088 0.000 2.147 88 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.244 88 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.244 88 G C 0.012 174.917 174.900 0.009 0.000 1.005 88 G CA -0.507 44.624 45.100 0.052 0.000 0.713 88 G HN 0.352 nan 8.290 nan 0.000 0.515 89 I N 1.657 122.229 120.570 0.005 0.000 2.742 89 I HA 0.031 4.200 4.170 -0.001 0.000 0.287 89 I C 1.262 177.312 176.117 -0.113 0.000 1.186 89 I CA 0.342 61.563 61.300 -0.131 0.000 1.417 89 I CB 0.177 37.987 38.000 -0.316 0.000 1.377 89 I HN 0.256 nan 8.210 nan 0.000 0.556 90 D N 5.354 125.647 120.400 -0.179 0.000 2.149 90 D HA -0.004 4.636 4.640 -0.001 0.000 0.206 90 D C 0.519 176.789 176.300 -0.050 0.000 0.967 90 D CA 0.932 54.840 54.000 -0.153 0.000 0.848 90 D CB 0.565 41.017 40.800 -0.580 0.000 0.998 90 D HN 0.256 nan 8.370 nan 0.000 0.474 91 L N 1.200 122.315 121.223 -0.181 0.000 2.409 91 L HA 0.322 4.661 4.340 -0.001 0.000 0.272 91 L C -1.328 175.372 176.870 -0.284 0.000 0.980 91 L CA -0.712 54.044 54.840 -0.139 0.000 0.826 91 L CB 2.435 44.439 42.059 -0.092 0.000 1.268 91 L HN -0.333 nan 8.230 nan 0.000 0.407 92 V N 6.248 125.973 119.914 -0.315 0.000 2.370 92 V HA 0.388 4.508 4.120 -0.001 0.000 0.279 92 V C 0.100 175.991 176.094 -0.339 0.000 1.029 92 V CA -0.566 61.456 62.300 -0.463 0.000 0.870 92 V CB 1.486 32.912 31.823 -0.662 0.000 0.984 92 V HN 0.493 nan 8.190 nan 0.000 0.451 93 I N 4.578 124.938 120.570 -0.350 0.000 2.329 93 I HA 0.213 4.382 4.170 -0.001 0.000 0.295 93 I C 0.752 176.751 176.117 -0.196 0.000 1.109 93 I CA -0.130 60.971 61.300 -0.332 0.000 1.297 93 I CB 0.385 38.026 38.000 -0.598 0.000 1.433 93 I HN 0.581 nan 8.210 nan 0.000 0.509 94 E N 5.307 125.451 120.200 -0.092 0.000 1.944 94 E HA 0.248 4.597 4.350 -0.001 0.000 0.272 94 E C 0.845 177.490 176.600 0.076 0.000 1.195 94 E CA -0.020 56.415 56.400 0.059 0.000 0.926 94 E CB 0.856 30.657 29.700 0.169 0.000 1.051 94 E HN 0.704 nan 8.360 nan 0.000 0.404 95 G N 2.281 111.133 108.800 0.086 0.000 4.331 95 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.299 95 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.299 95 G C 1.032 175.985 174.900 0.089 0.000 1.158 95 G CA 0.158 45.304 45.100 0.077 0.000 0.916 95 G HN 0.471 nan 8.290 nan 0.000 0.553 96 T N -3.937 110.677 114.554 0.101 0.000 3.044 96 T HA 0.315 4.664 4.350 -0.001 0.000 0.255 96 T C 2.077 176.739 174.700 -0.064 0.000 1.073 96 T CA 1.154 63.277 62.100 0.038 0.000 1.125 96 T CB 0.165 69.056 68.868 0.039 0.000 0.908 96 T HN 1.221 nan 8.240 nan 0.000 0.480 97 G N 0.826 109.590 108.800 -0.060 0.000 2.179 97 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 97 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 97 G C 0.907 175.701 174.900 -0.177 0.000 0.977 97 G CA 0.751 45.801 45.100 -0.084 0.000 0.641 97 G HN 1.459 nan 8.290 nan 0.000 0.533 98 V N -3.805 115.881 119.914 -0.380 0.000 3.645 98 V HA 0.652 4.771 4.120 -0.001 0.000 0.275 98 V C 0.786 176.499 176.094 -0.635 0.000 1.356 98 V CA 0.425 62.386 62.300 -0.565 0.000 1.051 98 V CB -0.222 31.131 31.823 -0.784 0.000 0.828 98 V HN 0.348 nan 8.190 nan 0.000 0.441 99 F N 2.067 122.050 119.950 0.056 0.000 2.438 99 F HA 0.593 5.120 4.527 -0.001 0.000 0.315 99 F C 1.031 176.874 175.800 0.071 0.000 1.258 99 F CA -0.718 57.317 58.000 0.058 0.000 1.180 99 F CB 1.000 40.043 39.000 0.071 0.000 1.412 99 F HN 0.028 nan 8.300 nan 0.000 0.544 100 V N -2.965 117.026 119.914 0.127 0.000 3.660 100 V HA 0.174 4.294 4.120 -0.001 0.000 0.276 100 V C 0.448 176.597 176.094 0.092 0.000 1.317 100 V CA 0.093 62.452 62.300 0.099 0.000 1.097 100 V CB -0.558 31.292 31.823 0.045 0.000 0.863 100 V HN 0.338 nan 8.190 nan 0.000 0.438 101 D N -0.276 120.184 120.400 0.100 0.000 2.487 101 D HA 0.291 4.930 4.640 -0.001 0.000 0.262 101 D C 1.170 177.523 176.300 0.089 0.000 1.130 101 D CA -0.899 53.147 54.000 0.077 0.000 1.038 101 D CB 1.085 41.920 40.800 0.060 0.000 1.142 101 D HN -0.069 nan 8.370 nan 0.000 0.575 102 R N -0.591 119.949 120.500 0.067 0.000 2.081 102 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 102 R C 1.193 177.530 176.300 0.062 0.000 1.131 102 R CA 1.429 57.568 56.100 0.066 0.000 0.960 102 R CB -0.191 30.139 30.300 0.049 0.000 0.856 102 R HN 0.531 nan 8.270 nan 0.000 0.436 103 D N -0.408 120.024 120.400 0.053 0.000 2.117 103 D HA -0.101 4.538 4.640 -0.001 0.000 0.197 103 D C 1.832 178.159 176.300 0.044 0.000 0.987 103 D CA 1.539 55.563 54.000 0.040 0.000 0.829 103 D CB -0.423 40.398 40.800 0.035 0.000 0.961 103 D HN 0.362 nan 8.370 nan 0.000 0.460 104 G N 0.962 109.817 108.800 0.091 0.000 2.464 104 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.214 104 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.214 104 G C 1.741 176.684 174.900 0.071 0.000 1.218 104 G CA 1.358 46.543 45.100 0.142 0.000 0.794 104 G HN 0.374 nan 8.290 nan 0.000 0.542 105 A N 0.810 123.729 122.820 0.165 0.000 1.978 105 A HA 0.124 4.443 4.320 -0.001 0.000 0.220 105 A C 2.656 180.321 177.584 0.135 0.000 1.170 105 A CA 2.084 54.246 52.037 0.208 0.000 0.636 105 A CB -1.023 18.109 19.000 0.221 0.000 0.810 105 A HN 0.601 nan 8.150 nan 0.000 0.448 106 G N -0.259 108.587 108.800 0.076 0.000 2.448 106 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 106 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 106 G C 1.554 176.462 174.900 0.013 0.000 1.127 106 G CA 1.032 46.169 45.100 0.062 0.000 0.766 106 G HN 0.613 nan 8.290 nan 0.000 0.552 107 K N -0.259 120.079 120.400 -0.103 0.000 2.173 107 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 107 K C 2.120 178.623 176.600 -0.161 0.000 1.046 107 K CA 1.272 57.436 56.287 -0.205 0.000 0.929 107 K CB -0.243 32.013 32.500 -0.406 0.000 0.720 107 K HN 0.373 nan 8.250 nan 0.000 0.453 108 H N 0.444 119.533 119.070 0.031 0.000 2.457 108 H HA -0.037 4.519 4.556 -0.001 0.000 0.294 108 H C 2.096 177.556 175.328 0.219 0.000 1.064 108 H CA 0.999 57.167 56.048 0.201 0.000 1.330 108 H CB -0.011 29.906 29.762 0.258 0.000 1.395 108 H HN 0.171 nan 8.280 nan 0.000 0.541 109 L N 0.235 121.597 121.223 0.231 0.000 2.095 109 L HA -0.130 4.209 4.340 -0.001 0.000 0.204 109 L C 2.565 179.508 176.870 0.122 0.000 1.080 109 L CA 0.773 55.717 54.840 0.173 0.000 0.759 109 L CB -0.407 41.727 42.059 0.124 0.000 0.914 109 L HN 0.154 nan 8.230 nan 0.000 0.439 110 Q N 0.241 120.081 119.800 0.068 0.000 2.135 110 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 110 Q C 2.252 178.269 176.000 0.029 0.000 0.981 110 Q CA 1.648 57.468 55.803 0.027 0.000 0.856 110 Q CB -0.265 28.462 28.738 -0.019 0.000 0.902 110 Q HN 0.562 nan 8.270 nan 0.000 0.425 111 A N -0.421 122.424 122.820 0.042 0.000 2.206 111 A HA 0.216 4.536 4.320 -0.001 0.000 0.211 111 A C 1.536 179.197 177.584 0.128 0.000 1.158 111 A CA 1.056 53.102 52.037 0.015 0.000 0.761 111 A CB -0.092 18.843 19.000 -0.108 0.000 0.801 111 A HN 0.500 nan 8.150 nan 0.000 0.473 112 G N -2.541 106.370 108.800 0.184 0.000 2.211 112 G HA2 0.176 4.135 3.960 -0.001 0.000 0.201 112 G HA3 0.176 4.135 3.960 -0.001 0.000 0.201 112 G C 0.394 175.439 174.900 0.243 0.000 0.997 112 G CA 0.043 45.261 45.100 0.197 0.000 0.652 112 G HN 1.461 nan 8.290 nan 0.000 0.500 113 A N 0.400 123.411 122.820 0.318 0.000 2.425 113 A HA 0.672 4.991 4.320 -0.001 0.000 0.249 113 A C 1.255 178.943 177.584 0.173 0.000 1.084 113 A CA 0.933 53.089 52.037 0.199 0.000 0.781 113 A CB 0.368 19.448 19.000 0.133 0.000 1.019 113 A HN 0.394 nan 8.150 nan 0.000 0.490 114 K N 0.609 121.114 120.400 0.176 0.000 2.243 114 K HA 0.063 4.382 4.320 -0.001 0.000 0.201 114 K C 0.490 177.221 176.600 0.218 0.000 1.051 114 K CA 1.001 57.430 56.287 0.237 0.000 0.970 114 K CB 0.131 32.875 32.500 0.406 0.000 0.755 114 K HN 0.602 nan 8.250 nan 0.000 0.465 115 K N 0.409 120.927 120.400 0.198 0.000 2.551 115 K HA 0.365 4.684 4.320 -0.001 0.000 0.269 115 K C -1.846 174.803 176.600 0.081 0.000 0.949 115 K CA -0.593 55.788 56.287 0.157 0.000 0.849 115 K CB 2.698 35.328 32.500 0.216 0.000 1.411 115 K HN -0.251 nan 8.250 nan 0.000 0.432 116 V N 3.132 123.095 119.914 0.081 0.000 2.656 116 V HA 0.493 4.613 4.120 -0.001 0.000 0.307 116 V C -0.907 175.212 176.094 0.043 0.000 1.051 116 V CA -0.922 61.401 62.300 0.038 0.000 0.893 116 V CB 1.755 33.642 31.823 0.106 0.000 0.999 116 V HN 0.647 nan 8.190 nan 0.000 0.426 117 L N 5.792 127.008 121.223 -0.011 0.000 2.345 117 L HA 0.620 4.960 4.340 -0.001 0.000 0.274 117 L C -0.740 176.132 176.870 0.003 0.000 0.999 117 L CA -0.366 54.471 54.840 -0.005 0.000 0.849 117 L CB 0.897 42.918 42.059 -0.063 0.000 1.220 117 L HN 0.582 nan 8.230 nan 0.000 0.422 118 I N 3.589 124.194 120.570 0.059 0.000 2.416 118 I HA 0.087 4.257 4.170 -0.001 0.000 0.288 118 I C 1.177 177.354 176.117 0.100 0.000 1.051 118 I CA -0.146 61.204 61.300 0.083 0.000 1.375 118 I CB 1.484 39.546 38.000 0.103 0.000 1.407 118 I HN 0.602 nan 8.210 nan 0.000 0.516 119 T N 3.123 117.744 114.554 0.111 0.000 3.624 119 T HA 0.624 4.973 4.350 -0.001 0.000 0.231 119 T C 0.045 174.872 174.700 0.211 0.000 0.865 119 T CA -0.310 61.926 62.100 0.227 0.000 0.926 119 T CB -0.446 68.555 68.868 0.222 0.000 1.189 119 T HN 0.763 nan 8.240 nan 0.000 0.640 120 A N 0.849 123.766 122.820 0.161 0.000 2.544 120 A HA 0.731 5.050 4.320 -0.001 0.000 0.291 120 A C -2.988 174.640 177.584 0.073 0.000 1.055 120 A CA -1.529 50.555 52.037 0.078 0.000 0.651 120 A CB 0.221 19.233 19.000 0.021 0.000 1.296 120 A HN 0.228 nan 8.150 nan 0.000 0.431 121 P HA 0.237 nan 4.420 nan 0.000 0.313 121 P C -0.757 176.561 177.300 0.030 0.000 1.332 121 P CA 0.242 63.360 63.100 0.030 0.000 0.777 121 P CB 0.256 31.962 31.700 0.010 0.000 1.599 122 K N -0.779 119.637 120.400 0.026 0.000 2.464 122 K HA 0.590 4.910 4.320 -0.001 0.000 0.253 122 K C 0.252 176.863 176.600 0.018 0.000 0.933 122 K CA -0.141 56.157 56.287 0.018 0.000 0.801 122 K CB 1.522 34.034 32.500 0.020 0.000 1.271 122 K HN 0.827 nan 8.250 nan 0.000 0.430 123 G N 2.017 110.823 108.800 0.010 0.000 2.593 123 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.237 123 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.237 123 G C -0.734 174.168 174.900 0.003 0.000 1.312 123 G CA 0.019 45.125 45.100 0.009 0.000 0.896 123 G HN 0.633 nan 8.290 nan 0.000 0.574 124 D N 0.801 121.204 120.400 0.006 0.000 2.551 124 D HA 0.469 5.109 4.640 -0.001 0.000 0.223 124 D C 0.437 176.740 176.300 0.004 0.000 1.144 124 D CA 0.063 54.063 54.000 0.000 0.000 1.025 124 D CB -0.622 40.179 40.800 0.003 0.000 1.085 124 D HN 0.533 nan 8.370 nan 0.000 0.506 125 I N 3.063 123.630 120.570 -0.004 0.000 2.418 125 I HA 0.297 4.467 4.170 -0.001 0.000 0.287 125 I C -2.071 174.018 176.117 -0.047 0.000 1.008 125 I CA -2.481 58.820 61.300 0.002 0.000 1.104 125 I CB 2.102 40.116 38.000 0.023 0.000 1.264 125 I HN 0.072 nan 8.210 nan 0.000 0.438 126 P HA 0.040 nan 4.420 nan 0.000 0.262 126 P C -0.763 176.304 177.300 -0.389 0.000 1.199 126 P CA 0.315 63.274 63.100 -0.235 0.000 0.763 126 P CB 0.327 31.972 31.700 -0.092 0.000 0.790 127 T N 3.854 118.111 114.554 -0.494 0.000 2.824 127 T HA 0.512 4.861 4.350 -0.001 0.000 0.280 127 T C -0.652 173.717 174.700 -0.552 0.000 0.995 127 T CA -0.121 61.764 62.100 -0.359 0.000 1.009 127 T CB 0.384 69.153 68.868 -0.164 0.000 0.955 127 T HN 0.133 nan 8.240 nan 0.000 0.452 128 Y N 0.458 120.775 120.300 0.028 0.000 2.512 128 Y HA 0.628 5.178 4.550 -0.001 0.000 0.348 128 Y C -0.480 175.418 175.900 -0.002 0.000 0.990 128 Y CA -1.210 56.900 58.100 0.016 0.000 1.033 128 Y CB 1.859 40.329 38.460 0.017 0.000 1.259 128 Y HN 0.303 nan 8.280 nan 0.000 0.461 129 V N 3.236 123.244 119.914 0.157 0.000 2.447 129 V HA 0.276 4.395 4.120 -0.001 0.000 0.292 129 V C -0.618 175.507 176.094 0.052 0.000 1.021 129 V CA -1.055 61.286 62.300 0.069 0.000 0.850 129 V CB 1.645 33.489 31.823 0.036 0.000 1.005 129 V HN 0.605 nan 8.190 nan 0.000 0.426 130 V N 4.992 124.914 119.914 0.013 0.000 2.557 130 V HA 0.383 4.503 4.120 -0.001 0.000 0.301 130 V C 1.500 177.597 176.094 0.006 0.000 1.026 130 V CA 1.885 64.182 62.300 -0.004 0.000 1.137 130 V CB 0.336 32.136 31.823 -0.039 0.000 0.917 130 V HN 1.320 nan 8.190 nan 0.000 0.484 131 G N 3.483 112.291 108.800 0.014 0.000 2.194 131 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.236 131 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.236 131 G C 0.351 175.267 174.900 0.027 0.000 0.987 131 G CA 0.245 45.357 45.100 0.020 0.000 0.635 131 G HN 0.653 nan 8.290 nan 0.000 0.520 132 V N 0.263 120.195 119.914 0.032 0.000 2.948 132 V HA 0.259 4.379 4.120 -0.001 0.000 0.234 132 V C 1.394 177.518 176.094 0.051 0.000 1.205 132 V CA 1.905 64.225 62.300 0.033 0.000 1.234 132 V CB 0.381 32.215 31.823 0.020 0.000 1.020 132 V HN 0.771 nan 8.190 nan 0.000 0.491 133 N N -0.153 118.598 118.700 0.085 0.000 2.286 133 N HA -0.009 4.730 4.740 -0.001 0.000 0.245 133 N C 1.200 176.826 175.510 0.193 0.000 1.363 133 N CA 0.285 53.411 53.050 0.126 0.000 0.822 133 N CB 0.238 38.804 38.487 0.132 0.000 1.345 133 N HN 0.336 nan 8.380 nan 0.000 0.494 134 E N 1.743 122.013 120.200 0.117 0.000 2.265 134 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 134 E C 0.783 177.379 176.600 -0.008 0.000 0.996 134 E CA 1.132 57.547 56.400 0.024 0.000 0.832 134 E CB -0.178 29.499 29.700 -0.038 0.000 0.756 134 E HN 0.603 nan 8.360 nan 0.000 0.491 135 E N 0.431 120.655 120.200 0.040 0.000 2.401 135 E HA -0.056 4.293 4.350 -0.001 0.000 0.199 135 E C 1.775 178.402 176.600 0.045 0.000 1.023 135 E CA 0.751 57.172 56.400 0.035 0.000 0.859 135 E CB -0.179 29.541 29.700 0.033 0.000 0.780 135 E HN 0.516 nan 8.360 nan 0.000 0.523 136 G N 0.374 109.235 108.800 0.101 0.000 2.813 136 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.209 136 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.209 136 G C 0.260 175.243 174.900 0.138 0.000 1.150 136 G CA -0.332 44.864 45.100 0.160 0.000 0.785 136 G HN 0.217 nan 8.290 nan 0.000 0.535 137 Y N 2.984 123.130 120.300 -0.255 0.000 2.497 137 Y HA 0.401 4.950 4.550 -0.001 0.000 0.334 137 Y C 0.389 176.202 175.900 -0.145 0.000 1.199 137 Y CA -0.259 57.561 58.100 -0.468 0.000 1.425 137 Y CB 0.748 38.720 38.460 -0.813 0.000 1.291 137 Y HN 0.039 nan 8.280 nan 0.000 0.562 138 T N 1.476 115.435 114.554 -0.993 0.000 2.903 138 T HA 0.187 4.536 4.350 -0.001 0.000 0.299 138 T C 0.421 174.560 174.700 -0.935 0.000 1.093 138 T CA -0.524 61.081 62.100 -0.826 0.000 1.002 138 T CB 1.063 69.746 68.868 -0.308 0.000 1.127 138 T HN 0.932 nan 8.240 nan 0.000 0.488 139 H N 1.468 120.114 119.070 -0.708 0.000 2.489 139 H HA 0.027 4.583 4.556 -0.001 0.000 0.293 139 H C 2.126 177.274 175.328 -0.300 0.000 1.066 139 H CA 1.053 56.840 56.048 -0.436 0.000 1.305 139 H CB -0.124 29.415 29.762 -0.373 0.000 1.386 139 H HN 0.788 nan 8.280 nan 0.000 0.551 140 A N 0.335 123.098 122.820 -0.095 0.000 2.070 140 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 140 A C 0.627 178.211 177.584 0.001 0.000 1.159 140 A CA 0.800 52.791 52.037 -0.077 0.000 0.656 140 A CB -0.043 18.900 19.000 -0.095 0.000 0.800 140 A HN 0.406 nan 8.150 nan 0.000 0.453 141 D N 0.807 121.228 120.400 0.036 0.000 2.363 141 D HA 0.142 4.781 4.640 -0.001 0.000 0.263 141 D C 1.456 177.835 176.300 0.132 0.000 1.258 141 D CA 0.984 55.054 54.000 0.117 0.000 0.907 141 D CB 1.141 42.085 40.800 0.240 0.000 1.107 141 D HN 0.463 nan 8.370 nan 0.000 0.495 142 T N 0.000 114.614 114.554 0.100 0.000 2.985 142 T HA 0.063 4.412 4.350 -0.001 0.000 0.266 142 T C 1.098 175.869 174.700 0.119 0.000 1.076 142 T CA 0.414 62.575 62.100 0.101 0.000 1.135 142 T CB 0.340 69.257 68.868 0.080 0.000 0.890 142 T HN 0.305 nan 8.240 nan 0.000 0.480 143 I N 2.384 123.027 120.570 0.123 0.000 2.478 143 I HA 0.528 4.698 4.170 -0.001 0.000 0.287 143 I C -0.647 175.553 176.117 0.139 0.000 1.042 143 I CA -1.407 59.967 61.300 0.124 0.000 1.067 143 I CB 2.144 40.209 38.000 0.109 0.000 1.233 143 I HN 0.263 nan 8.210 nan 0.000 0.431 144 I N 1.775 122.435 120.570 0.149 0.000 3.002 144 I HA 0.771 4.941 4.170 -0.001 0.000 0.310 144 I C -0.573 175.619 176.117 0.125 0.000 1.087 144 I CA -0.631 60.776 61.300 0.179 0.000 1.017 144 I CB 2.298 40.484 38.000 0.310 0.000 1.226 144 I HN 0.488 nan 8.210 nan 0.000 0.443 145 S N 1.689 117.454 115.700 0.108 0.000 2.500 145 S HA 0.382 4.852 4.470 -0.001 0.000 0.301 145 S C -0.185 174.481 174.600 0.109 0.000 1.092 145 S CA -0.605 57.648 58.200 0.087 0.000 1.030 145 S CB 1.359 64.586 63.200 0.046 0.000 1.031 145 S HN 0.783 nan 8.310 nan 0.000 0.483 146 N N 3.003 121.776 118.700 0.123 0.000 2.276 146 N HA 0.458 5.197 4.740 -0.001 0.000 0.212 146 N C 0.436 176.059 175.510 0.187 0.000 1.127 146 N CA 0.713 53.829 53.050 0.110 0.000 0.834 146 N CB -0.031 38.460 38.487 0.006 0.000 1.014 146 N HN 1.041 nan 8.380 nan 0.000 0.491 147 A N -0.787 122.129 122.820 0.160 0.000 6.359 147 A HA -0.165 4.155 4.320 -0.001 0.000 0.256 147 A C 0.425 178.139 177.584 0.217 0.000 2.122 147 A CA 0.585 52.707 52.037 0.141 0.000 0.707 147 A CB -2.010 17.051 19.000 0.101 0.000 1.048 147 A HN 0.755 nan 8.150 nan 0.000 0.373 148 S N -1.493 114.277 115.700 0.115 0.000 2.730 148 S HA 0.501 4.971 4.470 -0.001 0.000 0.284 148 S C 1.561 176.196 174.600 0.058 0.000 1.153 148 S CA 0.206 58.409 58.200 0.004 0.000 0.995 148 S CB 0.799 63.988 63.200 -0.019 0.000 1.058 148 S HN 2.399 nan 8.310 nan 0.000 0.552 149 C N -0.403 118.844 119.300 -0.090 0.000 2.429 149 C HA 0.003 4.462 4.460 -0.001 0.000 0.277 149 C C 2.512 177.537 174.990 0.059 0.000 1.262 149 C CA 1.152 60.252 59.018 0.137 0.000 1.733 149 C CB -2.261 25.603 27.740 0.208 0.000 2.010 149 C HN 0.884 nan 8.230 nan 0.000 0.483 150 T N 1.164 115.742 114.554 0.042 0.000 2.867 150 T HA -0.091 4.258 4.350 -0.001 0.000 0.268 150 T C 1.822 176.403 174.700 -0.199 0.000 1.057 150 T CA 2.160 64.148 62.100 -0.188 0.000 1.136 150 T CB -0.555 68.338 68.868 0.042 0.000 0.874 150 T HN 0.706 nan 8.240 nan 0.000 0.466 151 T N 2.008 116.515 114.554 -0.078 0.000 2.904 151 T HA -0.035 4.314 4.350 -0.001 0.000 0.267 151 T C 1.884 176.536 174.700 -0.081 0.000 1.059 151 T CA 0.936 62.992 62.100 -0.074 0.000 1.137 151 T CB -0.321 68.536 68.868 -0.018 0.000 0.879 151 T HN 0.360 nan 8.240 nan 0.000 0.467 152 N N -0.019 118.666 118.700 -0.025 0.000 2.459 152 N HA -0.003 4.737 4.740 -0.001 0.000 0.181 152 N C 1.856 177.316 175.510 -0.082 0.000 1.046 152 N CA 0.414 53.461 53.050 -0.006 0.000 0.904 152 N CB -0.184 38.370 38.487 0.111 0.000 0.964 152 N HN 0.404 nan 8.380 nan 0.000 0.444 153 C N -0.742 118.419 119.300 -0.231 0.000 2.519 153 C HA 0.257 4.716 4.460 -0.001 0.000 0.281 153 C C 2.313 177.195 174.990 -0.181 0.000 1.331 153 C CA -0.100 58.758 59.018 -0.268 0.000 1.725 153 C CB -1.024 26.232 27.740 -0.806 0.000 2.079 153 C HN 0.420 nan 8.230 nan 0.000 0.496 154 L N 1.816 122.852 121.223 -0.311 0.000 1.988 154 L HA 0.102 4.442 4.340 -0.001 0.000 0.207 154 L C 2.903 179.396 176.870 -0.629 0.000 1.071 154 L CA 2.164 56.676 54.840 -0.547 0.000 0.744 154 L CB -0.749 41.079 42.059 -0.386 0.000 0.893 154 L HN 0.399 nan 8.230 nan 0.000 0.433 155 A N 0.169 122.794 122.820 -0.325 0.000 1.896 155 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 155 A C 0.004 177.480 177.584 -0.180 0.000 1.206 155 A CA 2.583 54.488 52.037 -0.220 0.000 0.647 155 A CB -2.277 16.655 19.000 -0.112 0.000 0.828 155 A HN 0.393 nan 8.150 nan 0.000 0.455 156 P HA -0.193 nan 4.420 nan 0.000 0.215 156 P C 1.435 178.765 177.300 0.050 0.000 1.157 156 P CA 1.777 64.870 63.100 -0.012 0.000 0.874 156 P CB -0.268 31.450 31.700 0.030 0.000 0.790 157 F N -2.595 117.322 119.950 -0.055 0.000 2.615 157 F HA 0.113 4.640 4.527 -0.001 0.000 0.297 157 F C 1.563 177.448 175.800 0.141 0.000 1.124 157 F CA 0.303 58.292 58.000 -0.018 0.000 1.451 157 F CB -1.498 37.233 39.000 -0.448 0.000 1.103 157 F HN -0.305 nan 8.300 nan 0.000 0.569 158 V N 1.225 120.951 119.914 -0.314 0.000 2.548 158 V HA -0.204 3.916 4.120 -0.001 0.000 0.249 158 V C 2.664 178.767 176.094 0.014 0.000 1.055 158 V CA 1.971 64.175 62.300 -0.159 0.000 1.065 158 V CB -0.589 31.063 31.823 -0.285 0.000 0.681 158 V HN 0.430 nan 8.190 nan 0.000 0.462 159 K N 0.085 120.488 120.400 0.006 0.000 2.057 159 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 159 K C 2.035 178.689 176.600 0.092 0.000 1.049 159 K CA 1.626 57.936 56.287 0.038 0.000 0.931 159 K CB -0.113 32.403 32.500 0.027 0.000 0.714 159 K HN 0.337 nan 8.250 nan 0.000 0.440 160 V N 1.765 121.786 119.914 0.178 0.000 2.307 160 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 160 V C 2.335 178.539 176.094 0.183 0.000 1.045 160 V CA 1.568 63.990 62.300 0.204 0.000 1.024 160 V CB -0.390 31.661 31.823 0.380 0.000 0.651 160 V HN 0.311 nan 8.190 nan 0.000 0.449 161 L N 0.076 121.485 121.223 0.310 0.000 2.083 161 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 161 L C 2.354 179.355 176.870 0.218 0.000 1.083 161 L CA 1.976 57.017 54.840 0.335 0.000 0.752 161 L CB -0.601 41.676 42.059 0.363 0.000 0.899 161 L HN 0.391 nan 8.230 nan 0.000 0.433 162 D N -0.625 119.851 120.400 0.127 0.000 2.144 162 D HA -0.174 4.465 4.640 -0.001 0.000 0.200 162 D C 2.265 178.580 176.300 0.025 0.000 0.978 162 D CA 1.130 55.174 54.000 0.072 0.000 0.833 162 D CB 0.180 41.005 40.800 0.042 0.000 0.961 162 D HN 0.303 nan 8.370 nan 0.000 0.470 163 Q N -0.574 119.224 119.800 -0.003 0.000 2.049 163 Q HA -0.060 4.280 4.340 -0.001 0.000 0.198 163 Q C 1.928 177.844 176.000 -0.141 0.000 0.971 163 Q CA 0.817 56.588 55.803 -0.052 0.000 0.833 163 Q CB 0.130 28.842 28.738 -0.042 0.000 0.896 163 Q HN 0.159 nan 8.270 nan 0.000 0.434 164 K N -0.311 119.937 120.400 -0.255 0.000 2.167 164 K HA -0.002 4.317 4.320 -0.001 0.000 0.203 164 K C 1.266 177.349 176.600 -0.862 0.000 1.052 164 K CA 1.035 56.938 56.287 -0.640 0.000 0.956 164 K CB 0.231 32.147 32.500 -0.974 0.000 0.735 164 K HN 0.206 nan 8.250 nan 0.000 0.451 165 F N -0.382 119.546 119.950 -0.037 0.000 2.834 165 F HA 0.307 4.833 4.527 -0.001 0.000 0.332 165 F C 0.554 176.344 175.800 -0.015 0.000 1.056 165 F CA -0.070 57.909 58.000 -0.034 0.000 1.178 165 F CB 0.462 39.433 39.000 -0.049 0.000 1.037 165 F HN 0.056 nan 8.300 nan 0.000 0.580 166 G N 2.735 111.619 108.800 0.140 0.000 3.414 166 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.504 166 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.504 166 G C -0.526 174.430 174.900 0.094 0.000 0.936 166 G CA -0.722 44.430 45.100 0.087 0.000 0.748 166 G HN 0.238 nan 8.290 nan 0.000 0.408 167 I N 3.324 123.938 120.570 0.075 0.000 2.396 167 I HA 0.208 4.377 4.170 -0.001 0.000 0.289 167 I C 1.735 177.875 176.117 0.037 0.000 1.056 167 I CA -0.593 60.742 61.300 0.059 0.000 1.365 167 I CB 0.862 38.892 38.000 0.050 0.000 1.407 167 I HN 0.483 nan 8.210 nan 0.000 0.509 168 I N 5.835 126.424 120.570 0.032 0.000 2.429 168 I HA -0.012 4.157 4.170 -0.001 0.000 0.247 168 I C 0.846 176.972 176.117 0.015 0.000 1.099 168 I CA 0.836 62.149 61.300 0.022 0.000 1.422 168 I CB -0.005 38.007 38.000 0.020 0.000 1.112 168 I HN 0.619 nan 8.210 nan 0.000 0.430 169 K N 0.465 120.874 120.400 0.015 0.000 2.685 169 K HA 0.604 4.924 4.320 -0.001 0.000 0.290 169 K C -1.115 175.491 176.600 0.011 0.000 1.018 169 K CA -0.683 55.610 56.287 0.010 0.000 0.860 169 K CB 1.834 34.338 32.500 0.007 0.000 1.498 169 K HN 0.040 nan 8.250 nan 0.000 0.390 170 G N -0.210 108.594 108.800 0.006 0.000 2.506 170 G HA2 0.519 4.479 3.960 -0.001 0.000 0.292 170 G HA3 0.519 4.479 3.960 -0.001 0.000 0.292 170 G C -1.714 173.187 174.900 0.003 0.000 1.425 170 G CA -0.036 45.069 45.100 0.008 0.000 0.788 170 G HN 0.789 nan 8.290 nan 0.000 0.490 171 T N -1.020 113.537 114.554 0.006 0.000 2.896 171 T HA 0.720 5.069 4.350 -0.001 0.000 0.297 171 T C -0.475 174.229 174.700 0.006 0.000 1.108 171 T CA -0.502 61.600 62.100 0.003 0.000 1.004 171 T CB 1.734 70.603 68.868 0.003 0.000 1.159 171 T HN 1.523 nan 8.240 nan 0.000 0.499 172 M N 2.258 121.859 119.600 0.002 0.000 2.531 172 M HA 0.629 5.108 4.480 -0.001 0.000 0.286 172 M C -1.977 174.328 176.300 0.010 0.000 1.232 172 M CA -0.279 55.026 55.300 0.008 0.000 0.877 172 M CB 1.565 34.165 32.600 -0.001 0.000 1.726 172 M HN 0.659 nan 8.290 nan 0.000 0.463 173 T N 1.866 116.429 114.554 0.015 0.000 2.928 173 T HA 0.479 4.828 4.350 -0.001 0.000 0.296 173 T C -0.820 173.899 174.700 0.032 0.000 1.000 173 T CA -0.425 61.686 62.100 0.018 0.000 0.989 173 T CB 1.555 70.427 68.868 0.008 0.000 1.005 173 T HN 0.751 nan 8.240 nan 0.000 0.442 174 T N 2.147 116.739 114.554 0.063 0.000 2.770 174 T HA 0.432 4.782 4.350 -0.001 0.000 0.283 174 T C -0.212 174.551 174.700 0.104 0.000 0.988 174 T CA -0.384 61.783 62.100 0.111 0.000 0.957 174 T CB 0.475 69.477 68.868 0.224 0.000 0.930 174 T HN 0.498 nan 8.240 nan 0.000 0.443 175 T N 6.236 120.819 114.554 0.047 0.000 2.782 175 T HA 0.212 4.561 4.350 -0.001 0.000 0.298 175 T C -0.383 174.343 174.700 0.043 0.000 0.944 175 T CA -0.295 61.825 62.100 0.034 0.000 1.001 175 T CB -0.413 68.443 68.868 -0.020 0.000 0.932 175 T HN 0.550 nan 8.240 nan 0.000 0.524 176 H N 2.035 121.096 119.070 -0.015 0.000 2.472 176 H HA 0.421 4.977 4.556 -0.001 0.000 0.338 176 H C 0.107 175.403 175.328 -0.053 0.000 1.133 176 H CA -0.462 55.563 56.048 -0.039 0.000 1.216 176 H CB 1.416 31.185 29.762 0.012 0.000 1.497 176 H HN 0.427 nan 8.280 nan 0.000 0.500 177 S N 3.145 118.822 115.700 -0.038 0.000 2.576 177 S HA 0.038 4.508 4.470 -0.001 0.000 0.272 177 S C -0.422 174.265 174.600 0.145 0.000 1.352 177 S CA -0.358 57.799 58.200 -0.071 0.000 1.021 177 S CB -0.016 63.032 63.200 -0.253 0.000 0.887 177 S HN 0.485 nan 8.310 nan 0.000 0.542 178 Y N 0.358 120.729 120.300 0.119 0.000 2.357 178 Y HA 0.560 5.109 4.550 -0.001 0.000 0.340 178 Y C 0.694 176.645 175.900 0.086 0.000 1.260 178 Y CA -0.984 57.166 58.100 0.083 0.000 1.425 178 Y CB -0.438 38.046 38.460 0.041 0.000 1.326 178 Y HN 0.600 nan 8.280 nan 0.000 0.580 179 T N -2.519 112.215 114.554 0.300 0.000 2.864 179 T HA 0.508 4.857 4.350 -0.001 0.000 0.289 179 T C 1.037 175.836 174.700 0.165 0.000 1.082 179 T CA -0.567 61.656 62.100 0.204 0.000 1.009 179 T CB 1.242 70.175 68.868 0.108 0.000 1.234 179 T HN 0.911 nan 8.240 nan 0.000 0.526 180 G N -0.184 108.687 108.800 0.118 0.000 2.499 180 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.221 180 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.221 180 G C 0.951 175.891 174.900 0.067 0.000 1.109 180 G CA 1.070 46.219 45.100 0.081 0.000 0.749 180 G HN 0.891 nan 8.290 nan 0.000 0.568 181 D N -0.602 119.842 120.400 0.074 0.000 2.371 181 D HA 0.029 4.668 4.640 -0.001 0.000 0.221 181 D C 1.473 177.876 176.300 0.172 0.000 0.986 181 D CA 0.271 54.333 54.000 0.103 0.000 0.899 181 D CB 0.109 40.969 40.800 0.099 0.000 0.902 181 D HN 0.376 nan 8.370 nan 0.000 0.530 182 Q N -0.121 119.736 119.800 0.095 0.000 2.199 182 Q HA 0.392 4.731 4.340 -0.001 0.000 0.232 182 Q C -0.207 175.818 176.000 0.042 0.000 0.969 182 Q CA -0.853 54.978 55.803 0.047 0.000 0.925 182 Q CB 1.157 29.898 28.738 0.005 0.000 1.198 182 Q HN -0.006 nan 8.270 nan 0.000 0.494 183 R N 1.205 121.714 120.500 0.016 0.000 2.428 183 R HA 0.148 4.487 4.340 -0.001 0.000 0.294 183 R C 0.720 176.982 176.300 -0.062 0.000 1.000 183 R CA -0.434 55.666 56.100 0.000 0.000 0.960 183 R CB 0.726 31.043 30.300 0.027 0.000 1.076 183 R HN 0.574 nan 8.270 nan 0.000 0.475 184 L N 2.149 123.331 121.223 -0.068 0.000 2.017 184 L HA 0.038 4.378 4.340 -0.001 0.000 0.208 184 L C 0.339 177.162 176.870 -0.079 0.000 1.073 184 L CA 1.983 56.761 54.840 -0.103 0.000 0.745 184 L CB -0.014 41.999 42.059 -0.076 0.000 0.894 184 L HN 0.451 nan 8.230 nan 0.000 0.432 185 L N -0.872 120.324 121.223 -0.046 0.000 2.309 185 L HA 0.332 4.671 4.340 -0.001 0.000 0.261 185 L C -0.707 176.150 176.870 -0.022 0.000 1.021 185 L CA -1.335 53.484 54.840 -0.034 0.000 0.823 185 L CB 1.395 43.439 42.059 -0.025 0.000 1.366 185 L HN -0.188 nan 8.230 nan 0.000 0.423 186 D N 2.096 122.486 120.400 -0.018 0.000 2.554 186 D HA 0.322 4.961 4.640 -0.001 0.000 0.251 186 D C -0.157 176.143 176.300 -0.000 0.000 1.213 186 D CA 0.705 54.700 54.000 -0.010 0.000 0.900 186 D CB 0.581 41.376 40.800 -0.009 0.000 1.135 186 D HN 0.623 nan 8.370 nan 0.000 0.522 187 A N 1.984 124.811 122.820 0.011 0.000 2.588 187 A HA 0.629 4.948 4.320 -0.001 0.000 0.290 187 A C 0.264 177.872 177.584 0.041 0.000 1.136 187 A CA -0.730 51.318 52.037 0.019 0.000 0.681 187 A CB 1.114 20.123 19.000 0.016 0.000 1.282 187 A HN 0.338 nan 8.150 nan 0.000 0.421 191 R N 1.502 122.064 120.500 0.104 0.000 2.120 191 R HA -0.068 4.272 4.340 -0.001 0.000 0.234 191 R C 0.058 176.472 176.300 0.189 0.000 1.123 191 R CA 1.409 57.574 56.100 0.108 0.000 0.975 191 R CB 0.100 30.417 30.300 0.027 0.000 0.866 191 R HN 0.210 nan 8.270 nan 0.000 0.446 192 D N 0.857 121.496 120.400 0.398 0.000 2.380 192 D HA 0.068 4.707 4.640 -0.001 0.000 0.230 192 D C 0.659 176.951 176.300 -0.014 0.000 1.154 192 D CA -0.379 53.684 54.000 0.105 0.000 0.859 192 D CB 1.297 42.090 40.800 -0.011 0.000 1.045 192 D HN 0.096 nan 8.370 nan 0.000 0.495 193 L N 3.719 124.942 121.223 -0.001 0.000 2.450 193 L HA -0.077 4.262 4.340 -0.001 0.000 0.224 193 L C 2.424 179.261 176.870 -0.055 0.000 1.149 193 L CA 0.974 55.805 54.840 -0.015 0.000 0.816 193 L CB -0.049 42.009 42.059 -0.003 0.000 0.932 193 L HN 0.329 nan 8.230 nan 0.000 0.449 194 R N -1.173 119.273 120.500 -0.090 0.000 2.156 194 R HA 0.101 4.441 4.340 -0.001 0.000 0.207 194 R C 2.012 178.219 176.300 -0.154 0.000 1.040 194 R CA 0.248 56.291 56.100 -0.095 0.000 1.013 194 R CB -0.051 30.205 30.300 -0.073 0.000 0.931 194 R HN 0.280 nan 8.270 nan 0.000 0.465 195 R N 0.705 121.027 120.500 -0.296 0.000 2.276 195 R HA 0.110 4.450 4.340 -0.001 0.000 0.203 195 R C 1.829 177.912 176.300 -0.362 0.000 1.017 195 R CA 0.667 56.513 56.100 -0.423 0.000 1.010 195 R CB 0.059 29.881 30.300 -0.797 0.000 0.900 195 R HN 0.119 nan 8.270 nan 0.000 0.469 196 A N 1.186 123.866 122.820 -0.234 0.000 2.168 196 A HA -0.023 4.297 4.320 -0.001 0.000 0.215 196 A C 0.596 178.159 177.584 -0.036 0.000 1.152 196 A CA 0.571 52.585 52.037 -0.039 0.000 0.716 196 A CB 0.053 19.067 19.000 0.023 0.000 0.794 196 A HN 0.011 nan 8.150 nan 0.000 0.465 197 R N -0.046 120.416 120.500 -0.063 0.000 2.410 197 R HA 0.482 4.821 4.340 -0.001 0.000 0.288 197 R C 0.219 176.491 176.300 -0.047 0.000 1.051 197 R CA 0.083 56.157 56.100 -0.043 0.000 1.021 197 R CB 0.076 30.353 30.300 -0.039 0.000 1.032 197 R HN 0.215 nan 8.270 nan 0.000 0.481 198 A N 2.284 125.079 122.820 -0.041 0.000 2.550 198 A HA 0.015 4.334 4.320 -0.001 0.000 0.273 198 A C 1.471 179.016 177.584 -0.066 0.000 1.017 198 A CA 0.910 52.914 52.037 -0.055 0.000 0.910 198 A CB -0.326 18.648 19.000 -0.042 0.000 0.891 198 A HN 0.871 nan 8.150 nan 0.000 0.507 199 A N 2.219 124.973 122.820 -0.110 0.000 1.972 199 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 199 A C 1.821 179.348 177.584 -0.094 0.000 1.169 199 A CA 1.850 53.816 52.037 -0.118 0.000 0.635 199 A CB -0.553 18.318 19.000 -0.215 0.000 0.810 199 A HN 0.996 nan 8.150 nan 0.000 0.446 200 C N -0.809 118.401 119.300 -0.150 0.000 2.697 200 C HA 0.391 4.850 4.460 -0.001 0.000 0.267 200 C C 1.700 176.699 174.990 0.015 0.000 1.278 200 C CA -0.042 58.955 59.018 -0.036 0.000 1.708 200 C CB -1.462 26.231 27.740 -0.079 0.000 1.860 200 C HN 0.575 nan 8.230 nan 0.000 0.589 201 L N -0.036 121.185 121.223 -0.003 0.000 2.817 201 L HA 0.262 4.601 4.340 -0.001 0.000 0.248 201 L C -0.183 176.695 176.870 0.013 0.000 1.133 201 L CA 0.421 55.265 54.840 0.006 0.000 0.935 201 L CB -0.238 41.816 42.059 -0.008 0.000 1.266 201 L HN 0.303 nan 8.230 nan 0.000 0.535 202 N N -0.500 118.211 118.700 0.018 0.000 2.455 202 N HA 0.533 5.272 4.740 -0.001 0.000 0.278 202 N C -1.121 174.409 175.510 0.033 0.000 1.291 202 N CA -0.594 52.467 53.050 0.019 0.000 0.780 202 N CB 2.477 40.965 38.487 0.003 0.000 1.520 202 N HN -0.094 nan 8.380 nan 0.000 0.486 203 I N 1.525 122.110 120.570 0.025 0.000 2.307 203 I HA 0.294 4.463 4.170 -0.001 0.000 0.289 203 I C -0.885 175.242 176.117 0.016 0.000 1.021 203 I CA -0.690 60.627 61.300 0.029 0.000 1.224 203 I CB 0.972 38.986 38.000 0.023 0.000 1.376 203 I HN 0.137 nan 8.210 nan 0.000 0.470 204 V N 9.057 128.980 119.914 0.016 0.000 2.334 204 V HA 0.329 4.449 4.120 -0.001 0.000 0.281 204 V C -2.317 173.771 176.094 -0.011 0.000 1.016 204 V CA -1.797 60.500 62.300 -0.006 0.000 0.832 204 V CB 1.176 32.988 31.823 -0.018 0.000 0.999 204 V HN 0.526 nan 8.190 nan 0.000 0.439 205 P HA 0.464 nan 4.420 nan 0.000 0.280 205 P C -0.093 177.189 177.300 -0.031 0.000 1.244 205 P CA 0.287 63.378 63.100 -0.015 0.000 0.784 205 P CB 1.478 33.172 31.700 -0.011 0.000 0.913 206 T N 0.615 115.150 114.554 -0.031 0.000 2.587 206 T HA 0.577 4.927 4.350 -0.001 0.000 0.282 206 T C -0.583 174.099 174.700 -0.031 0.000 1.018 206 T CA -0.288 61.786 62.100 -0.043 0.000 1.120 206 T CB 0.248 69.075 68.868 -0.068 0.000 1.538 206 T HN 0.331 nan 8.240 nan 0.000 0.480 207 S N -0.283 115.396 115.700 -0.034 0.000 2.767 207 S HA 0.853 5.323 4.470 -0.001 0.000 0.300 207 S C -0.345 174.236 174.600 -0.031 0.000 1.123 207 S CA -0.417 57.768 58.200 -0.025 0.000 0.992 207 S CB 1.508 64.696 63.200 -0.020 0.000 1.138 207 S HN 0.919 nan 8.310 nan 0.000 0.550 208 T N -1.951 112.591 114.554 -0.021 0.000 2.769 208 T HA 0.618 4.968 4.350 -0.001 0.000 0.306 208 T C 0.152 174.842 174.700 -0.017 0.000 1.400 208 T CA -0.046 62.042 62.100 -0.020 0.000 1.007 208 T CB 1.127 69.991 68.868 -0.007 0.000 1.392 208 T HN 1.070 nan 8.240 nan 0.000 0.500 209 G N 0.133 108.922 108.800 -0.017 0.000 3.441 209 G HA2 0.475 4.435 3.960 -0.001 0.000 0.263 209 G HA3 0.475 4.435 3.960 -0.001 0.000 0.263 209 G C 1.371 176.258 174.900 -0.022 0.000 1.014 209 G CA 0.761 45.850 45.100 -0.017 0.000 0.833 209 G HN 0.925 nan 8.290 nan 0.000 0.514 210 A N 1.142 123.949 122.820 -0.023 0.000 1.986 210 A HA 0.158 4.477 4.320 -0.001 0.000 0.220 210 A C 2.689 180.243 177.584 -0.050 0.000 1.171 210 A CA 2.381 54.396 52.037 -0.037 0.000 0.640 210 A CB -0.488 18.487 19.000 -0.042 0.000 0.811 210 A HN 0.765 nan 8.150 nan 0.000 0.451 211 A N 0.943 123.738 122.820 -0.041 0.000 1.845 211 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 211 A C 2.127 179.688 177.584 -0.038 0.000 1.195 211 A CA 2.081 54.093 52.037 -0.041 0.000 0.616 211 A CB -0.546 18.436 19.000 -0.029 0.000 0.832 211 A HN 0.710 nan 8.150 nan 0.000 0.443 212 K N -0.591 119.791 120.400 -0.030 0.000 2.155 212 K HA 0.220 4.539 4.320 -0.001 0.000 0.203 212 K C 1.933 178.514 176.600 -0.031 0.000 1.052 212 K CA 1.180 57.451 56.287 -0.027 0.000 0.948 212 K CB -0.366 32.121 32.500 -0.021 0.000 0.728 212 K HN 0.254 nan 8.250 nan 0.000 0.448 213 A N 1.650 124.451 122.820 -0.033 0.000 1.969 213 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 213 A C 2.325 179.883 177.584 -0.043 0.000 1.169 213 A CA 1.159 53.175 52.037 -0.034 0.000 0.635 213 A CB -0.590 18.394 19.000 -0.027 0.000 0.810 213 A HN 0.140 nan 8.150 nan 0.000 0.445 214 V N -0.093 119.790 119.914 -0.053 0.000 2.343 214 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 214 V C 3.026 179.089 176.094 -0.051 0.000 1.051 214 V CA 1.889 64.149 62.300 -0.066 0.000 1.036 214 V CB -1.113 30.655 31.823 -0.091 0.000 0.654 214 V HN 0.609 nan 8.190 nan 0.000 0.451 215 A N -0.600 122.195 122.820 -0.042 0.000 2.019 215 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 215 A C 2.211 179.775 177.584 -0.033 0.000 1.164 215 A CA 1.565 53.583 52.037 -0.033 0.000 0.644 215 A CB -0.459 18.525 19.000 -0.028 0.000 0.805 215 A HN 0.521 nan 8.150 nan 0.000 0.449 216 L N -0.294 120.905 121.223 -0.039 0.000 2.056 216 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 216 L C 2.478 179.318 176.870 -0.049 0.000 1.078 216 L CA 1.656 56.468 54.840 -0.048 0.000 0.749 216 L CB -0.342 41.682 42.059 -0.059 0.000 0.901 216 L HN 0.462 nan 8.230 nan 0.000 0.433 217 V N -3.870 116.020 119.914 -0.040 0.000 3.506 217 V HA 0.109 4.228 4.120 -0.001 0.000 0.263 217 V C 0.910 176.999 176.094 -0.009 0.000 1.203 217 V CA 0.243 62.530 62.300 -0.022 0.000 1.133 217 V CB -0.004 31.813 31.823 -0.011 0.000 0.802 217 V HN 0.201 nan 8.190 nan 0.000 0.459 218 L N 0.872 122.083 121.223 -0.019 0.000 2.470 218 L HA 0.426 4.766 4.340 -0.001 0.000 0.253 218 L C -1.945 174.916 176.870 -0.016 0.000 1.163 218 L CA -1.388 53.443 54.840 -0.015 0.000 0.932 218 L CB 1.924 43.968 42.059 -0.024 0.000 1.213 218 L HN 0.014 nan 8.230 nan 0.000 0.485 219 P HA -0.192 nan 4.420 nan 0.000 0.217 219 P C 1.250 178.545 177.300 -0.008 0.000 1.148 219 P CA 1.230 64.324 63.100 -0.011 0.000 0.834 219 P CB 0.250 31.946 31.700 -0.006 0.000 0.783 220 N N -1.112 117.585 118.700 -0.005 0.000 2.364 220 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 220 N C 1.188 176.695 175.510 -0.004 0.000 1.022 220 N CA 0.794 53.843 53.050 -0.003 0.000 0.883 220 N CB -0.570 37.917 38.487 0.000 0.000 0.965 220 N HN -0.029 nan 8.380 nan 0.000 0.438 221 L N 0.048 121.266 121.223 -0.009 0.000 2.592 221 L HA 0.152 4.491 4.340 -0.001 0.000 0.227 221 L C 0.654 177.515 176.870 -0.014 0.000 1.127 221 L CA 0.282 55.115 54.840 -0.013 0.000 0.884 221 L CB -1.218 40.827 42.059 -0.023 0.000 1.065 221 L HN 0.086 nan 8.230 nan 0.000 0.457 222 K N 1.432 121.825 120.400 -0.013 0.000 2.504 222 K HA 0.036 4.355 4.320 -0.001 0.000 0.278 222 K C 1.274 177.868 176.600 -0.010 0.000 1.025 222 K CA 0.937 57.217 56.287 -0.013 0.000 1.093 222 K CB -0.097 32.396 32.500 -0.011 0.000 0.873 222 K HN 0.387 nan 8.250 nan 0.000 0.483 223 G N 4.131 112.924 108.800 -0.011 0.000 2.175 223 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.265 223 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.265 223 G C 0.754 175.649 174.900 -0.007 0.000 0.979 223 G CA 1.035 46.130 45.100 -0.009 0.000 0.663 223 G HN 0.702 nan 8.290 nan 0.000 0.533 224 K N -0.963 119.432 120.400 -0.008 0.000 2.352 224 K HA 0.435 4.755 4.320 -0.001 0.000 0.194 224 K C 0.873 177.468 176.600 -0.008 0.000 1.038 224 K CA 0.315 56.599 56.287 -0.005 0.000 1.023 224 K CB 0.406 32.904 32.500 -0.003 0.000 0.840 224 K HN 0.421 nan 8.250 nan 0.000 0.519 225 L N 0.015 121.230 121.223 -0.014 0.000 2.333 225 L HA 0.452 4.791 4.340 -0.001 0.000 0.263 225 L C -0.694 176.166 176.870 -0.016 0.000 1.014 225 L CA -1.189 53.641 54.840 -0.017 0.000 0.820 225 L CB 1.763 43.805 42.059 -0.029 0.000 1.352 225 L HN -0.102 nan 8.230 nan 0.000 0.421 226 N N -0.661 118.031 118.700 -0.014 0.000 3.046 226 N HA 0.823 5.562 4.740 -0.001 0.000 0.243 226 N C -1.131 174.372 175.510 -0.011 0.000 1.452 226 N CA 0.229 53.272 53.050 -0.013 0.000 0.882 226 N CB 2.529 41.011 38.487 -0.009 0.000 1.425 226 N HN 0.874 nan 8.380 nan 0.000 0.517 227 G N -0.449 108.346 108.800 -0.009 0.000 2.341 227 G HA2 0.548 4.508 3.960 -0.001 0.000 0.299 227 G HA3 0.548 4.508 3.960 -0.001 0.000 0.299 227 G C -1.835 173.063 174.900 -0.003 0.000 1.274 227 G CA -0.113 44.985 45.100 -0.005 0.000 0.853 227 G HN 0.693 nan 8.290 nan 0.000 0.493 228 I N -1.973 118.599 120.570 0.002 0.000 3.334 228 I HA 0.935 5.104 4.170 -0.001 0.000 0.316 228 I C -0.045 176.080 176.117 0.013 0.000 1.251 228 I CA -1.390 59.912 61.300 0.002 0.000 0.929 228 I CB 1.443 39.442 38.000 -0.002 0.000 1.317 228 I HN 1.267 nan 8.210 nan 0.000 0.479 229 A N 1.604 124.429 122.820 0.009 0.000 2.413 229 A HA 0.956 5.275 4.320 -0.001 0.000 0.307 229 A C -1.327 176.268 177.584 0.018 0.000 1.087 229 A CA -0.595 51.457 52.037 0.025 0.000 0.750 229 A CB 1.400 20.404 19.000 0.006 0.000 1.296 229 A HN 0.700 nan 8.150 nan 0.000 0.423 230 L N 2.892 124.139 121.223 0.040 0.000 2.345 230 L HA 0.416 4.756 4.340 -0.001 0.000 0.274 230 L C -0.217 176.690 176.870 0.060 0.000 0.999 230 L CA -0.775 54.086 54.840 0.034 0.000 0.849 230 L CB 1.290 43.367 42.059 0.029 0.000 1.220 230 L HN 0.636 nan 8.230 nan 0.000 0.422 231 R N 2.764 123.294 120.500 0.049 0.000 2.340 231 R HA 0.504 4.843 4.340 -0.001 0.000 0.300 231 R C -0.304 176.051 176.300 0.092 0.000 1.069 231 R CA -0.266 55.884 56.100 0.084 0.000 0.984 231 R CB 1.663 31.997 30.300 0.057 0.000 1.003 231 R HN 0.461 nan 8.270 nan 0.000 0.459 232 V N 0.403 120.385 119.914 0.113 0.000 3.074 232 V HA 0.531 4.650 4.120 -0.001 0.000 0.314 232 V C -2.373 173.819 176.094 0.164 0.000 1.117 232 V CA -2.712 59.653 62.300 0.108 0.000 1.014 232 V CB 2.306 34.170 31.823 0.068 0.000 1.057 232 V HN 0.442 nan 8.190 nan 0.000 0.438 233 P HA 0.152 nan 4.420 nan 0.000 0.251 233 P C -0.185 177.202 177.300 0.145 0.000 1.624 233 P CA 0.657 63.918 63.100 0.268 0.000 0.907 233 P CB -0.941 30.865 31.700 0.177 0.000 1.867 234 T N -3.564 110.933 114.554 -0.095 0.000 2.876 234 T HA 0.406 4.756 4.350 -0.001 0.000 0.289 234 T C -2.199 172.081 174.700 -0.700 0.000 1.014 234 T CA -2.471 59.488 62.100 -0.234 0.000 0.986 234 T CB 2.454 71.245 68.868 -0.128 0.000 1.021 234 T HN -0.170 nan 8.240 nan 0.000 0.458 235 P HA 0.078 nan 4.420 nan 0.000 0.225 235 P C -0.003 177.069 177.300 -0.380 0.000 1.156 235 P CA 0.614 63.315 63.100 -0.666 0.000 0.787 235 P CB 0.117 31.698 31.700 -0.198 0.000 0.802 236 N N -1.556 116.987 118.700 -0.261 0.000 2.815 236 N HA 0.331 5.071 4.740 -0.001 0.000 0.253 236 N C -1.976 173.440 175.510 -0.157 0.000 1.202 236 N CA -0.354 52.593 53.050 -0.171 0.000 0.925 236 N CB 1.217 39.649 38.487 -0.092 0.000 1.622 236 N HN -0.276 nan 8.380 nan 0.000 0.497 237 V N 0.482 120.283 119.914 -0.188 0.000 3.231 237 V HA -0.039 4.081 4.120 -0.001 0.000 0.466 237 V C -0.771 175.138 176.094 -0.307 0.000 0.682 237 V CA -0.021 62.168 62.300 -0.185 0.000 2.006 237 V CB -1.229 30.573 31.823 -0.035 0.000 2.469 237 V HN 0.817 nan 8.190 nan 0.000 0.497 238 S N 2.294 117.634 115.700 -0.599 0.000 2.704 238 S HA 0.934 5.404 4.470 -0.001 0.000 0.296 238 S C -0.665 173.616 174.600 -0.533 0.000 1.138 238 S CA -0.368 57.408 58.200 -0.705 0.000 0.875 238 S CB 2.591 65.038 63.200 -1.256 0.000 1.151 238 S HN 1.694 nan 8.310 nan 0.000 0.500 239 V N 1.877 121.631 119.914 -0.267 0.000 2.733 239 V HA 0.677 4.796 4.120 -0.001 0.000 0.306 239 V C -1.251 174.831 176.094 -0.019 0.000 1.084 239 V CA -0.674 61.488 62.300 -0.230 0.000 0.905 239 V CB 1.731 33.049 31.823 -0.842 0.000 1.010 239 V HN 0.863 nan 8.190 nan 0.000 0.424 240 V N 2.741 122.692 119.914 0.062 0.000 2.481 240 V HA 0.755 4.874 4.120 -0.001 0.000 0.286 240 V C -0.505 175.563 176.094 -0.042 0.000 1.042 240 V CA -0.320 62.010 62.300 0.050 0.000 0.928 240 V CB 1.662 33.534 31.823 0.082 0.000 0.986 240 V HN 0.906 nan 8.190 nan 0.000 0.462 241 D N 3.922 124.311 120.400 -0.019 0.000 2.440 241 D HA 0.504 5.144 4.640 -0.001 0.000 0.239 241 D C -1.072 175.245 176.300 0.029 0.000 1.084 241 D CA -0.268 53.713 54.000 -0.030 0.000 0.843 241 D CB 1.587 42.360 40.800 -0.045 0.000 1.097 241 D HN 0.728 nan 8.370 nan 0.000 0.531 242 L N 4.484 125.753 121.223 0.076 0.000 2.322 242 L HA 0.631 4.970 4.340 -0.001 0.000 0.281 242 L C -1.561 175.359 176.870 0.084 0.000 1.014 242 L CA -0.642 54.264 54.840 0.109 0.000 0.815 242 L CB 1.862 44.067 42.059 0.243 0.000 1.247 242 L HN 0.192 nan 8.230 nan 0.000 0.421 243 V N 5.929 125.875 119.914 0.053 0.000 2.444 243 V HA 0.708 4.827 4.120 -0.001 0.000 0.294 243 V C -0.595 175.519 176.094 0.034 0.000 1.022 243 V CA -0.447 61.875 62.300 0.036 0.000 0.850 243 V CB 1.786 33.619 31.823 0.017 0.000 0.992 243 V HN 0.690 nan 8.190 nan 0.000 0.426 244 V N 2.260 122.195 119.914 0.035 0.000 2.925 244 V HA 0.679 4.798 4.120 -0.001 0.000 0.311 244 V C -0.705 175.397 176.094 0.013 0.000 1.104 244 V CA -0.842 61.475 62.300 0.029 0.000 0.954 244 V CB 1.858 33.710 31.823 0.050 0.000 1.022 244 V HN 0.880 nan 8.190 nan 0.000 0.427 245 Q N 2.240 122.047 119.800 0.012 0.000 2.257 245 Q HA 0.715 5.054 4.340 -0.001 0.000 0.255 245 Q C -0.639 175.371 176.000 0.015 0.000 0.920 245 Q CA -0.611 55.195 55.803 0.005 0.000 0.927 245 Q CB 1.935 30.678 28.738 0.008 0.000 1.229 245 Q HN 1.174 nan 8.270 nan 0.000 0.433 246 V N 0.906 120.826 119.914 0.009 0.000 2.994 246 V HA 0.499 4.619 4.120 -0.001 0.000 0.318 246 V C 0.751 176.873 176.094 0.046 0.000 1.085 246 V CA 0.071 62.396 62.300 0.042 0.000 0.998 246 V CB 1.451 33.298 31.823 0.041 0.000 1.063 246 V HN 0.945 nan 8.190 nan 0.000 0.447 247 S N 0.502 116.245 115.700 0.072 0.000 2.425 247 S HA 0.056 4.526 4.470 -0.001 0.000 0.225 247 S C 0.722 175.365 174.600 0.071 0.000 1.024 247 S CA 0.384 58.619 58.200 0.059 0.000 0.951 247 S CB -0.524 62.707 63.200 0.052 0.000 0.796 247 S HN 0.941 nan 8.310 nan 0.000 0.498 248 K N 2.126 122.597 120.400 0.118 0.000 2.253 248 K HA 0.425 4.744 4.320 -0.001 0.000 0.277 248 K C -0.973 175.697 176.600 0.117 0.000 1.053 248 K CA -0.721 55.650 56.287 0.140 0.000 0.892 248 K CB 0.994 33.617 32.500 0.206 0.000 1.102 248 K HN -0.034 nan 8.250 nan 0.000 0.469 249 K N 1.641 122.088 120.400 0.078 0.000 2.527 249 K HA -0.019 4.301 4.320 -0.001 0.000 0.278 249 K C 0.127 176.757 176.600 0.050 0.000 0.981 249 K CA 0.676 56.993 56.287 0.050 0.000 1.009 249 K CB 0.666 33.204 32.500 0.063 0.000 0.895 249 K HN 0.757 nan 8.250 nan 0.000 0.493 250 T N 1.264 115.805 114.554 -0.022 0.000 2.626 250 T HA 0.688 5.037 4.350 -0.001 0.000 0.299 250 T C -1.950 172.770 174.700 0.033 0.000 1.181 250 T CA -0.860 61.188 62.100 -0.087 0.000 1.053 250 T CB 0.568 69.135 68.868 -0.501 0.000 1.566 250 T HN 0.434 nan 8.240 nan 0.000 0.486 251 F N -0.889 118.981 119.950 -0.133 0.000 2.645 251 F HA 0.855 5.382 4.527 -0.001 0.000 0.310 251 F C 1.015 176.749 175.800 -0.109 0.000 1.102 251 F CA -0.738 57.205 58.000 -0.096 0.000 0.952 251 F CB 0.429 39.401 39.000 -0.047 0.000 1.326 251 F HN 0.636 nan 8.300 nan 0.000 0.456 252 A N 0.221 123.079 122.820 0.063 0.000 1.903 252 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 252 A C 1.951 179.512 177.584 -0.038 0.000 1.191 252 A CA 2.315 54.344 52.037 -0.014 0.000 0.638 252 A CB -0.754 18.273 19.000 0.043 0.000 0.823 252 A HN 0.801 nan 8.150 nan 0.000 0.451 253 E N -0.662 119.592 120.200 0.090 0.000 2.204 253 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 253 E C 1.926 178.459 176.600 -0.111 0.000 0.989 253 E CA 1.152 57.594 56.400 0.069 0.000 0.824 253 E CB -0.247 29.589 29.700 0.227 0.000 0.756 253 E HN 0.844 nan 8.360 nan 0.000 0.477 254 E N -0.064 119.834 120.200 -0.504 0.000 2.072 254 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 254 E C 2.004 178.423 176.600 -0.301 0.000 0.982 254 E CA 0.906 56.956 56.400 -0.582 0.000 0.803 254 E CB 0.231 29.210 29.700 -1.200 0.000 0.755 254 E HN 0.004 nan 8.360 nan 0.000 0.453 255 V N 1.530 121.221 119.914 -0.371 0.000 2.295 255 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 255 V C 1.898 177.739 176.094 -0.422 0.000 1.049 255 V CA 2.253 64.323 62.300 -0.383 0.000 1.024 255 V CB -0.744 30.814 31.823 -0.441 0.000 0.648 255 V HN 0.350 nan 8.190 nan 0.000 0.447 256 N N 0.075 118.662 118.700 -0.188 0.000 2.120 256 N HA -0.160 4.580 4.740 -0.001 0.000 0.188 256 N C 1.945 177.447 175.510 -0.014 0.000 1.024 256 N CA 1.201 54.246 53.050 -0.009 0.000 0.852 256 N CB -0.307 38.213 38.487 0.055 0.000 1.003 256 N HN 0.488 nan 8.380 nan 0.000 0.424 257 A N 1.212 124.001 122.820 -0.052 0.000 1.908 257 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 257 A C 2.324 179.885 177.584 -0.038 0.000 1.181 257 A CA 1.786 53.810 52.037 -0.021 0.000 0.627 257 A CB -0.926 18.058 19.000 -0.028 0.000 0.818 257 A HN 0.363 nan 8.150 nan 0.000 0.445 258 A N -1.042 121.705 122.820 -0.122 0.000 1.908 258 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 258 A C 1.903 179.461 177.584 -0.044 0.000 1.181 258 A CA 1.685 53.641 52.037 -0.136 0.000 0.627 258 A CB -0.732 18.145 19.000 -0.204 0.000 0.818 258 A HN 0.448 nan 8.150 nan 0.000 0.445 259 F N 0.060 120.045 119.950 0.058 0.000 2.186 259 F HA -0.072 4.455 4.527 -0.001 0.000 0.299 259 F C 2.532 178.355 175.800 0.039 0.000 1.090 259 F CA 1.115 59.144 58.000 0.050 0.000 1.307 259 F CB -0.646 38.367 39.000 0.022 0.000 1.019 259 F HN 0.166 nan 8.300 nan 0.000 0.489 260 R N -0.008 120.611 120.500 0.198 0.000 2.092 260 R HA -0.152 4.188 4.340 -0.001 0.000 0.231 260 R C 2.147 178.504 176.300 0.095 0.000 1.119 260 R CA 1.182 57.359 56.100 0.129 0.000 0.970 260 R CB -0.583 29.772 30.300 0.093 0.000 0.864 260 R HN 0.316 nan 8.270 nan 0.000 0.440 261 E N 0.801 121.044 120.200 0.072 0.000 2.058 261 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 261 E C 1.866 178.502 176.600 0.061 0.000 0.997 261 E CA 1.541 57.970 56.400 0.048 0.000 0.801 261 E CB 0.111 29.822 29.700 0.017 0.000 0.746 261 E HN 0.165 nan 8.360 nan 0.000 0.450 262 S N 0.347 116.101 115.700 0.089 0.000 2.368 262 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 262 S C 2.049 176.704 174.600 0.091 0.000 1.029 262 S CA 1.008 59.266 58.200 0.095 0.000 0.988 262 S CB -0.233 63.053 63.200 0.143 0.000 0.838 262 S HN 0.455 nan 8.310 nan 0.000 0.462 263 A N 1.956 124.842 122.820 0.109 0.000 1.940 263 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 263 A C 1.572 179.196 177.584 0.067 0.000 1.176 263 A CA 1.737 53.828 52.037 0.090 0.000 0.631 263 A CB -0.500 18.559 19.000 0.099 0.000 0.814 263 A HN 0.387 nan 8.150 nan 0.000 0.446 264 D N -0.846 119.591 120.400 0.061 0.000 2.349 264 D HA 0.031 4.670 4.640 -0.001 0.000 0.215 264 D C 0.861 177.185 176.300 0.038 0.000 1.016 264 D CA 0.309 54.337 54.000 0.047 0.000 0.870 264 D CB 0.070 40.896 40.800 0.042 0.000 0.917 264 D HN 0.490 nan 8.370 nan 0.000 0.524 265 N N 0.205 118.930 118.700 0.041 0.000 2.457 265 N HA -0.062 4.677 4.740 -0.001 0.000 0.117 265 N C 1.537 177.067 175.510 0.033 0.000 1.604 265 N CA -0.168 52.902 53.050 0.033 0.000 1.162 265 N CB 0.032 38.535 38.487 0.028 0.000 1.047 265 N HN -0.027 nan 8.380 nan 0.000 0.345 266 E N 1.659 121.879 120.200 0.033 0.000 2.204 266 E HA -0.122 4.228 4.350 -0.001 0.000 0.195 266 E C 1.077 177.699 176.600 0.037 0.000 0.990 266 E CA 1.150 57.569 56.400 0.031 0.000 0.821 266 E CB -0.244 29.473 29.700 0.030 0.000 0.750 266 E HN 0.406 nan 8.360 nan 0.000 0.477 267 L N 1.086 122.339 121.223 0.049 0.000 2.872 267 L HA 0.229 4.568 4.340 -0.001 0.000 0.245 267 L C 0.890 177.790 176.870 0.050 0.000 1.211 267 L CA -0.439 54.432 54.840 0.053 0.000 1.013 267 L CB 0.147 42.249 42.059 0.073 0.000 1.326 267 L HN -0.055 nan 8.230 nan 0.000 0.525 268 K N 0.943 121.369 120.400 0.043 0.000 2.472 268 K HA 0.151 4.470 4.320 -0.001 0.000 0.280 268 K C 1.210 177.832 176.600 0.037 0.000 1.028 268 K CA 1.096 57.408 56.287 0.041 0.000 1.045 268 K CB 0.350 32.870 32.500 0.034 0.000 0.902 268 K HN 0.260 nan 8.250 nan 0.000 0.478 269 G N 3.822 112.648 108.800 0.043 0.000 2.199 269 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.254 269 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.254 269 G C 0.495 175.420 174.900 0.042 0.000 0.982 269 G CA 0.248 45.373 45.100 0.040 0.000 0.632 269 G HN 0.571 nan 8.290 nan 0.000 0.529 270 I N -1.118 119.479 120.570 0.045 0.000 3.812 270 I HA 0.455 4.625 4.170 -0.001 0.000 0.292 270 I C 0.697 176.848 176.117 0.057 0.000 1.206 270 I CA 0.438 61.765 61.300 0.044 0.000 1.370 270 I CB -0.046 37.975 38.000 0.036 0.000 1.328 270 I HN 0.241 nan 8.210 nan 0.000 0.453 271 L N 0.054 121.313 121.223 0.059 0.000 2.381 271 L HA 0.624 4.963 4.340 -0.001 0.000 0.268 271 L C -0.575 176.329 176.870 0.058 0.000 0.997 271 L CA 0.121 54.993 54.840 0.054 0.000 0.818 271 L CB 2.042 44.134 42.059 0.056 0.000 1.310 271 L HN -0.104 nan 8.230 nan 0.000 0.416 272 S N 2.191 117.921 115.700 0.050 0.000 2.632 272 S HA 0.858 5.327 4.470 -0.001 0.000 0.289 272 S C -1.451 173.181 174.600 0.053 0.000 1.115 272 S CA -0.602 57.639 58.200 0.069 0.000 0.889 272 S CB 2.240 65.498 63.200 0.098 0.000 1.116 272 S HN 0.419 nan 8.310 nan 0.000 0.486 273 V N 1.170 121.133 119.914 0.081 0.000 2.525 273 V HA 0.446 4.565 4.120 -0.001 0.000 0.299 273 V C -0.682 175.479 176.094 0.112 0.000 1.034 273 V CA -0.734 61.618 62.300 0.086 0.000 0.863 273 V CB 1.266 33.156 31.823 0.112 0.000 0.999 273 V HN 1.002 nan 8.190 nan 0.000 0.423 274 C N 4.219 123.605 119.300 0.143 0.000 2.303 274 C HA 0.517 4.977 4.460 -0.001 0.000 0.326 274 C C 0.921 175.998 174.990 0.145 0.000 1.285 274 C CA -0.409 58.711 59.018 0.170 0.000 1.675 274 C CB 0.400 28.322 27.740 0.302 0.000 2.289 274 C HN 0.934 nan 8.230 nan 0.000 0.512 275 D N 2.634 123.097 120.400 0.105 0.000 2.363 275 D HA 0.096 4.735 4.640 -0.001 0.000 0.214 275 D C 0.369 176.714 176.300 0.076 0.000 1.093 275 D CA 0.331 54.384 54.000 0.088 0.000 0.837 275 D CB 0.401 41.242 40.800 0.068 0.000 0.948 275 D HN 0.692 nan 8.370 nan 0.000 0.507 276 E N 1.977 122.222 120.200 0.075 0.000 2.266 276 E HA 0.189 4.538 4.350 -0.001 0.000 0.277 276 E C -2.150 174.488 176.600 0.063 0.000 1.018 276 E CA -1.717 54.708 56.400 0.042 0.000 0.840 276 E CB 1.608 31.303 29.700 -0.009 0.000 1.082 276 E HN -0.026 nan 8.360 nan 0.000 0.395 277 P HA 0.160 nan 4.420 nan 0.000 0.237 277 P C -0.418 176.898 177.300 0.027 0.000 1.788 277 P CA 0.199 63.335 63.100 0.060 0.000 1.061 277 P CB -0.079 31.647 31.700 0.043 0.000 1.967 278 L N 2.028 123.268 121.223 0.029 0.000 2.416 278 L HA 0.649 4.988 4.340 -0.001 0.000 0.263 278 L C 0.974 177.811 176.870 -0.055 0.000 1.065 278 L CA -1.286 53.492 54.840 -0.105 0.000 0.798 278 L CB 1.385 43.224 42.059 -0.367 0.000 1.267 278 L HN 0.039 nan 8.230 nan 0.000 0.467 279 V N -3.147 116.637 119.914 -0.217 0.000 3.126 279 V HA 0.390 4.510 4.120 -0.001 0.000 0.314 279 V C 0.941 176.768 176.094 -0.445 0.000 1.138 279 V CA -0.043 62.141 62.300 -0.194 0.000 1.034 279 V CB 1.387 33.168 31.823 -0.070 0.000 1.075 279 V HN 0.924 nan 8.190 nan 0.000 0.442 280 S N 1.167 116.620 115.700 -0.412 0.000 2.381 280 S HA -0.302 4.167 4.470 -0.001 0.000 0.230 280 S C 1.726 176.221 174.600 -0.175 0.000 1.052 280 S CA 2.284 60.303 58.200 -0.303 0.000 1.068 280 S CB -1.054 62.191 63.200 0.076 0.000 0.918 280 S HN 1.020 nan 8.310 nan 0.000 0.448 281 I N 3.181 123.651 120.570 -0.168 0.000 2.315 281 I HA -0.197 3.973 4.170 -0.001 0.000 0.251 281 I C 1.486 177.453 176.117 -0.251 0.000 1.125 281 I CA 1.743 62.944 61.300 -0.165 0.000 1.392 281 I CB -0.495 37.423 38.000 -0.137 0.000 1.065 281 I HN 0.262 nan 8.210 nan 0.000 0.424 282 D N -0.348 119.806 120.400 -0.410 0.000 2.310 282 D HA -0.152 4.488 4.640 -0.001 0.000 0.212 282 D C 1.596 177.471 176.300 -0.708 0.000 0.965 282 D CA 1.174 54.823 54.000 -0.584 0.000 0.879 282 D CB -0.171 40.161 40.800 -0.779 0.000 0.921 282 D HN 0.383 nan 8.370 nan 0.000 0.510 283 F N 0.714 120.483 119.950 -0.302 0.000 2.693 283 F HA 0.175 4.701 4.527 -0.001 0.000 0.303 283 F C 1.164 176.884 175.800 -0.134 0.000 1.097 283 F CA -0.326 57.541 58.000 -0.221 0.000 1.330 283 F CB 0.022 38.860 39.000 -0.271 0.000 1.067 283 F HN -0.420 nan 8.300 nan 0.000 0.565 284 R N -0.784 119.676 120.500 -0.066 0.000 2.623 284 R HA 0.050 4.390 4.340 -0.001 0.000 0.271 284 R C 0.843 177.060 176.300 -0.140 0.000 1.043 284 R CA 0.290 56.340 56.100 -0.083 0.000 1.083 284 R CB 0.294 30.515 30.300 -0.131 0.000 0.974 284 R HN 0.277 nan 8.270 nan 0.000 0.436 285 C N 1.654 120.838 119.300 -0.194 0.000 4.397 285 C HA -0.141 4.319 4.460 -0.001 0.000 0.291 285 C C 0.773 175.672 174.990 -0.151 0.000 1.408 285 C CA 1.125 59.851 59.018 -0.487 0.000 1.971 285 C CB -2.691 24.661 27.740 -0.647 0.000 1.258 285 C HN 0.947 nan 8.230 nan 0.000 0.795 286 T N -2.356 112.264 114.554 0.109 0.000 2.856 286 T HA 0.403 4.752 4.350 -0.001 0.000 0.292 286 T C 0.726 175.630 174.700 0.340 0.000 0.980 286 T CA -0.212 62.002 62.100 0.190 0.000 1.091 286 T CB 1.306 70.303 68.868 0.216 0.000 0.936 286 T HN 0.274 nan 8.240 nan 0.000 0.503 287 D N 1.023 121.597 120.400 0.290 0.000 2.277 287 D HA 0.007 4.646 4.640 -0.001 0.000 0.208 287 D C 1.457 177.851 176.300 0.156 0.000 0.962 287 D CA 0.499 54.654 54.000 0.258 0.000 0.865 287 D CB -0.258 40.658 40.800 0.193 0.000 0.939 287 D HN 0.648 nan 8.370 nan 0.000 0.510 288 V N -0.903 119.103 119.914 0.153 0.000 3.376 288 V HA 0.116 4.236 4.120 -0.001 0.000 0.303 288 V C 1.357 177.532 176.094 0.134 0.000 1.100 288 V CA -0.220 62.152 62.300 0.120 0.000 1.126 288 V CB 1.048 32.941 31.823 0.117 0.000 1.085 288 V HN -0.160 nan 8.190 nan 0.000 0.480 289 S N 0.141 115.903 115.700 0.103 0.000 2.486 289 S HA 0.195 4.664 4.470 -0.001 0.000 0.220 289 S C 0.786 175.459 174.600 0.121 0.000 1.011 289 S CA 0.796 59.062 58.200 0.110 0.000 0.921 289 S CB 0.123 63.358 63.200 0.058 0.000 0.785 289 S HN 1.012 nan 8.310 nan 0.000 0.517 290 S N 0.540 116.303 115.700 0.104 0.000 2.543 290 S HA 0.546 5.016 4.470 -0.001 0.000 0.271 290 S C -1.464 173.165 174.600 0.047 0.000 1.148 290 S CA -0.464 57.788 58.200 0.087 0.000 0.914 290 S CB 1.742 64.998 63.200 0.094 0.000 1.096 290 S HN 0.047 nan 8.310 nan 0.000 0.471 291 T N 5.159 119.722 114.554 0.015 0.000 2.890 291 T HA 0.431 4.781 4.350 -0.001 0.000 0.295 291 T C -0.443 174.200 174.700 -0.095 0.000 0.993 291 T CA -0.516 61.583 62.100 -0.002 0.000 0.979 291 T CB 0.448 69.354 68.868 0.063 0.000 0.967 291 T HN 0.527 nan 8.240 nan 0.000 0.441 292 I N 2.903 123.371 120.570 -0.171 0.000 2.496 292 I HA 0.173 4.342 4.170 -0.001 0.000 0.285 292 I C 0.783 176.877 176.117 -0.039 0.000 1.080 292 I CA -0.327 60.815 61.300 -0.264 0.000 1.404 292 I CB 0.574 38.360 38.000 -0.356 0.000 1.403 292 I HN 0.645 nan 8.210 nan 0.000 0.539 293 D N 4.925 125.304 120.400 -0.034 0.000 2.500 293 D HA 0.060 4.699 4.640 -0.001 0.000 0.219 293 D C 1.343 177.682 176.300 0.066 0.000 1.137 293 D CA -0.033 54.039 54.000 0.120 0.000 0.946 293 D CB 0.902 41.799 40.800 0.163 0.000 1.022 293 D HN 0.636 nan 8.370 nan 0.000 0.518 294 S N 1.662 117.415 115.700 0.088 0.000 2.392 294 S HA -0.268 4.201 4.470 -0.001 0.000 0.232 294 S C 1.879 176.523 174.600 0.073 0.000 1.041 294 S CA 1.634 59.886 58.200 0.086 0.000 1.026 294 S CB -0.382 62.876 63.200 0.097 0.000 0.845 294 S HN 0.404 nan 8.310 nan 0.000 0.465 295 S N 1.236 116.984 115.700 0.081 0.000 2.555 295 S HA 0.221 4.690 4.470 -0.001 0.000 0.230 295 S C 1.505 176.137 174.600 0.054 0.000 0.978 295 S CA 0.417 58.657 58.200 0.068 0.000 0.934 295 S CB -0.634 62.611 63.200 0.074 0.000 0.766 295 S HN 0.581 nan 8.310 nan 0.000 0.533 296 L N 1.023 122.273 121.223 0.045 0.000 2.585 296 L HA 0.189 4.529 4.340 -0.001 0.000 0.226 296 L C 0.356 177.228 176.870 0.003 0.000 1.113 296 L CA -0.045 54.807 54.840 0.019 0.000 0.876 296 L CB -0.370 41.688 42.059 -0.001 0.000 1.072 296 L HN 0.189 nan 8.230 nan 0.000 0.468 297 T N 2.311 116.873 114.554 0.014 0.000 2.888 297 T HA 0.309 4.659 4.350 -0.001 0.000 0.301 297 T C 0.054 174.760 174.700 0.009 0.000 1.001 297 T CA 0.590 62.697 62.100 0.012 0.000 1.147 297 T CB 0.602 69.492 68.868 0.035 0.000 0.931 297 T HN 0.047 nan 8.240 nan 0.000 0.541 298 M N 2.587 122.186 119.600 -0.001 0.000 2.572 298 M HA 0.630 5.109 4.480 -0.001 0.000 0.299 298 M C -1.215 175.076 176.300 -0.015 0.000 1.205 298 M CA -1.061 54.239 55.300 -0.001 0.000 0.876 298 M CB 2.673 35.273 32.600 0.000 0.000 1.728 298 M HN 0.205 nan 8.290 nan 0.000 0.458 299 V N 3.088 122.997 119.914 -0.009 0.000 2.569 299 V HA 0.540 4.659 4.120 -0.001 0.000 0.301 299 V C -0.815 175.277 176.094 -0.005 0.000 1.044 299 V CA -0.718 61.568 62.300 -0.023 0.000 0.874 299 V CB 2.030 33.831 31.823 -0.035 0.000 1.002 299 V HN 0.775 nan 8.190 nan 0.000 0.424 300 M N 2.299 121.893 119.600 -0.010 0.000 2.436 300 M HA 0.547 5.026 4.480 -0.001 0.000 0.331 300 M C 1.165 177.462 176.300 -0.004 0.000 1.135 300 M CA -0.147 55.151 55.300 -0.003 0.000 0.987 300 M CB 0.903 33.501 32.600 -0.003 0.000 1.687 300 M HN 0.949 nan 8.290 nan 0.000 0.445 301 G N 1.768 110.569 108.800 0.001 0.000 2.296 301 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.282 301 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.282 301 G C 0.361 175.263 174.900 0.003 0.000 1.014 301 G CA 0.774 45.876 45.100 0.002 0.000 0.812 301 G HN 0.927 nan 8.290 nan 0.000 0.508 302 D N -1.333 119.070 120.400 0.006 0.000 2.462 302 D HA -0.260 4.380 4.640 -0.001 0.000 0.172 302 D C 0.953 177.243 176.300 -0.016 0.000 1.218 302 D CA 2.165 56.172 54.000 0.011 0.000 1.131 302 D CB -1.148 39.667 40.800 0.024 0.000 1.155 302 D HN 0.833 nan 8.370 nan 0.000 0.443 303 D N -0.147 120.239 120.400 -0.022 0.000 2.520 303 D HA 0.135 4.775 4.640 -0.001 0.000 0.223 303 D C 0.562 176.837 176.300 -0.042 0.000 1.186 303 D CA -0.221 53.757 54.000 -0.038 0.000 0.821 303 D CB -0.233 40.561 40.800 -0.010 0.000 1.072 303 D HN 0.237 nan 8.370 nan 0.000 0.518 304 M N 2.154 121.733 119.600 -0.035 0.000 2.055 304 M HA 0.371 4.851 4.480 -0.001 0.000 0.346 304 M C -1.519 174.758 176.300 -0.038 0.000 1.074 304 M CA -0.599 54.685 55.300 -0.027 0.000 1.009 304 M CB 1.142 33.734 32.600 -0.012 0.000 1.423 304 M HN -0.281 nan 8.290 nan 0.000 0.410 305 V N 5.144 125.029 119.914 -0.048 0.000 2.465 305 V HA 0.391 4.510 4.120 -0.001 0.000 0.279 305 V C -0.178 175.915 176.094 -0.002 0.000 1.045 305 V CA -0.550 61.718 62.300 -0.053 0.000 0.938 305 V CB 1.474 33.235 31.823 -0.104 0.000 0.986 305 V HN 0.730 nan 8.190 nan 0.000 0.467 306 K N 4.078 124.477 120.400 -0.001 0.000 2.358 306 K HA 0.714 5.034 4.320 -0.001 0.000 0.260 306 K C -1.673 174.934 176.600 0.011 0.000 0.956 306 K CA -0.448 55.846 56.287 0.012 0.000 0.834 306 K CB 1.833 34.331 32.500 -0.003 0.000 1.102 306 K HN 0.501 nan 8.250 nan 0.000 0.431 307 V N 5.652 125.578 119.914 0.020 0.000 2.540 307 V HA 0.456 4.575 4.120 -0.001 0.000 0.302 307 V C -0.477 175.517 176.094 -0.167 0.000 1.035 307 V CA -0.984 61.279 62.300 -0.062 0.000 0.873 307 V CB 1.712 33.488 31.823 -0.079 0.000 0.992 307 V HN 0.696 nan 8.190 nan 0.000 0.428 308 I N 3.912 124.335 120.570 -0.244 0.000 2.362 308 I HA 0.751 4.920 4.170 -0.001 0.000 0.289 308 I C 0.240 176.077 176.117 -0.466 0.000 0.994 308 I CA -0.327 60.780 61.300 -0.322 0.000 1.158 308 I CB 1.457 39.275 38.000 -0.302 0.000 1.315 308 I HN 0.735 nan 8.210 nan 0.000 0.451 309 A N 6.614 129.149 122.820 -0.475 0.000 2.374 309 A HA 0.713 5.032 4.320 -0.001 0.000 0.305 309 A C -1.560 175.833 177.584 -0.318 0.000 1.053 309 A CA -0.525 51.253 52.037 -0.432 0.000 0.726 309 A CB 0.794 19.544 19.000 -0.417 0.000 1.229 309 A HN 0.645 nan 8.150 nan 0.000 0.431 310 W N 1.080 122.217 121.300 -0.273 0.000 2.375 310 W HA 0.609 5.268 4.660 -0.001 0.000 0.336 310 W C -0.363 176.152 176.519 -0.007 0.000 1.160 310 W CA 0.370 57.525 57.345 -0.318 0.000 1.266 310 W CB 1.015 29.821 29.460 -1.090 0.000 1.195 310 W HN 0.690 nan 8.180 nan 0.000 0.599 311 Y N -0.588 119.772 120.300 0.101 0.000 2.480 311 Y HA 0.256 4.805 4.550 -0.001 0.000 0.329 311 Y C -1.189 174.775 175.900 0.106 0.000 1.127 311 Y CA -2.243 55.913 58.100 0.092 0.000 1.037 311 Y CB 0.618 39.118 38.460 0.067 0.000 1.320 311 Y HN 0.341 nan 8.280 nan 0.000 0.446 312 D N 3.954 124.470 120.400 0.192 0.000 2.422 312 D HA 0.047 4.686 4.640 -0.001 0.000 0.227 312 D C 0.640 177.037 176.300 0.161 0.000 1.190 312 D CA 0.074 54.148 54.000 0.123 0.000 0.905 312 D CB 0.549 41.482 40.800 0.222 0.000 1.034 312 D HN 0.849 nan 8.370 nan 0.000 0.507 313 N N 3.161 121.860 118.700 -0.001 0.000 2.364 313 N HA -0.173 4.567 4.740 -0.001 0.000 0.183 313 N C 0.778 176.389 175.510 0.169 0.000 1.022 313 N CA 0.875 53.992 53.050 0.112 0.000 0.883 313 N CB 0.215 38.662 38.487 -0.067 0.000 0.965 313 N HN 0.547 nan 8.380 nan 0.000 0.438 314 E N -0.143 120.153 120.200 0.161 0.000 2.057 314 E HA -0.016 4.334 4.350 -0.001 0.000 0.191 314 E C 1.657 178.423 176.600 0.276 0.000 0.959 314 E CA 0.019 56.535 56.400 0.194 0.000 0.828 314 E CB -0.234 29.558 29.700 0.154 0.000 0.800 314 E HN 0.322 nan 8.360 nan 0.000 0.460 315 W N 1.730 123.080 121.300 0.084 0.000 2.378 315 W HA -0.068 4.592 4.660 -0.000 0.000 0.313 315 W C 2.049 178.629 176.519 0.102 0.000 1.197 315 W CA 1.881 59.269 57.345 0.072 0.000 1.304 315 W CB -0.338 29.141 29.460 0.032 0.000 1.148 315 W HN 0.118 nan 8.180 nan 0.000 0.494 316 G N -0.596 108.400 108.800 0.327 0.000 2.442 316 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.219 316 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.219 316 G C 1.291 176.260 174.900 0.115 0.000 1.141 316 G CA 1.168 46.392 45.100 0.206 0.000 0.763 316 G HN 0.437 nan 8.290 nan 0.000 0.554 317 Y N 1.789 122.132 120.300 0.072 0.000 2.263 317 Y HA -0.028 4.522 4.550 -0.001 0.000 0.292 317 Y C 2.985 178.884 175.900 -0.002 0.000 1.130 317 Y CA 1.640 59.772 58.100 0.054 0.000 1.179 317 Y CB 0.004 38.522 38.460 0.096 0.000 0.998 317 Y HN 0.208 nan 8.280 nan 0.000 0.532 318 S N 0.154 115.868 115.700 0.023 0.000 2.402 318 S HA -0.175 4.295 4.470 -0.001 0.000 0.229 318 S C 1.773 176.219 174.600 -0.256 0.000 1.021 318 S CA 1.049 59.202 58.200 -0.077 0.000 0.974 318 S CB -0.210 62.944 63.200 -0.077 0.000 0.800 318 S HN 0.525 nan 8.310 nan 0.000 0.484 319 Q N 0.678 120.260 119.800 -0.365 0.000 2.167 319 Q HA 0.056 4.396 4.340 -0.001 0.000 0.202 319 Q C 2.059 177.924 176.000 -0.225 0.000 0.970 319 Q CA 0.785 56.380 55.803 -0.345 0.000 0.855 319 Q CB -0.150 28.403 28.738 -0.307 0.000 0.911 319 Q HN 0.341 nan 8.270 nan 0.000 0.438 320 R N -0.042 120.315 120.500 -0.238 0.000 2.115 320 R HA -0.006 4.333 4.340 -0.001 0.000 0.226 320 R C 2.302 178.455 176.300 -0.245 0.000 1.100 320 R CA 0.475 56.433 56.100 -0.236 0.000 0.980 320 R CB -0.799 29.330 30.300 -0.284 0.000 0.875 320 R HN 0.120 nan 8.270 nan 0.000 0.445 321 V N 0.616 120.362 119.914 -0.280 0.000 2.307 321 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 321 V C 2.549 178.664 176.094 0.035 0.000 1.045 321 V CA 1.446 63.664 62.300 -0.137 0.000 1.024 321 V CB -0.494 31.308 31.823 -0.035 0.000 0.651 321 V HN -0.012 nan 8.190 nan 0.000 0.449 322 V N 0.252 120.196 119.914 0.051 0.000 2.287 322 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 322 V C 2.338 178.400 176.094 -0.053 0.000 1.053 322 V CA 2.299 64.601 62.300 0.005 0.000 1.027 322 V CB -0.758 30.931 31.823 -0.224 0.000 0.646 322 V HN 0.546 nan 8.190 nan 0.000 0.447 323 D N -0.178 120.163 120.400 -0.098 0.000 2.116 323 D HA -0.176 4.463 4.640 -0.001 0.000 0.193 323 D C 1.942 178.178 176.300 -0.106 0.000 0.998 323 D CA 1.300 55.242 54.000 -0.097 0.000 0.836 323 D CB -0.353 40.388 40.800 -0.098 0.000 0.951 323 D HN 0.340 nan 8.370 nan 0.000 0.449 324 L N 0.584 121.736 121.223 -0.119 0.000 2.141 324 L HA -0.011 4.328 4.340 -0.001 0.000 0.209 324 L C 2.052 178.812 176.870 -0.183 0.000 1.094 324 L CA 1.409 56.149 54.840 -0.168 0.000 0.763 324 L CB -0.658 41.313 42.059 -0.147 0.000 0.908 324 L HN -0.037 nan 8.230 nan 0.000 0.437 325 A N -0.923 121.840 122.820 -0.096 0.000 1.898 325 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 325 A C 1.950 179.485 177.584 -0.082 0.000 1.181 325 A CA 1.663 53.660 52.037 -0.067 0.000 0.620 325 A CB -0.711 18.321 19.000 0.054 0.000 0.819 325 A HN 0.468 nan 8.150 nan 0.000 0.442 326 D N 0.098 120.452 120.400 -0.076 0.000 2.149 326 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 326 D C 1.757 178.011 176.300 -0.076 0.000 0.990 326 D CA 1.048 55.007 54.000 -0.070 0.000 0.839 326 D CB -0.298 40.462 40.800 -0.067 0.000 0.948 326 D HN 0.541 nan 8.370 nan 0.000 0.460 327 I N 0.030 120.521 120.570 -0.130 0.000 2.252 327 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 327 I C 2.340 178.357 176.117 -0.166 0.000 1.102 327 I CA 0.416 61.626 61.300 -0.151 0.000 1.385 327 I CB -0.090 37.756 38.000 -0.257 0.000 1.064 327 I HN -0.111 nan 8.210 nan 0.000 0.414 328 V N 1.224 120.966 119.914 -0.286 0.000 2.282 328 V HA -0.354 3.765 4.120 -0.001 0.000 0.249 328 V C 2.732 178.918 176.094 0.154 0.000 1.057 328 V CA 2.232 64.433 62.300 -0.164 0.000 1.032 328 V CB -0.978 30.781 31.823 -0.107 0.000 0.645 328 V HN 0.517 nan 8.190 nan 0.000 0.447 329 A N 0.096 122.960 122.820 0.072 0.000 1.902 329 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 329 A C 1.997 179.654 177.584 0.122 0.000 1.181 329 A CA 2.180 54.260 52.037 0.072 0.000 0.623 329 A CB -0.844 18.130 19.000 -0.043 0.000 0.818 329 A HN 0.723 nan 8.150 nan 0.000 0.443 330 N N -0.433 118.315 118.700 0.080 0.000 2.381 330 N HA -0.079 4.661 4.740 -0.001 0.000 0.182 330 N C 0.724 176.315 175.510 0.135 0.000 1.025 330 N CA 0.876 53.977 53.050 0.085 0.000 0.888 330 N CB 0.029 38.543 38.487 0.045 0.000 0.965 330 N HN 0.314 nan 8.380 nan 0.000 0.438 331 K N -0.149 120.368 120.400 0.195 0.000 2.372 331 K HA 0.038 4.357 4.320 -0.001 0.000 0.200 331 K C -0.257 176.453 176.600 0.184 0.000 1.022 331 K CA -0.239 56.164 56.287 0.193 0.000 1.125 331 K CB 0.112 32.780 32.500 0.279 0.000 0.855 331 K HN 0.260 nan 8.250 nan 0.000 0.524 332 W N 3.253 124.567 121.300 0.024 0.000 2.264 332 W HA -0.006 4.653 4.660 -0.001 0.000 0.331 332 W C -0.524 176.123 176.519 0.213 0.000 1.364 332 W CA 0.510 57.856 57.345 0.001 0.000 1.253 332 W CB 0.348 29.781 29.460 -0.044 0.000 1.215 332 W HN 0.126 nan 8.180 nan 0.000 0.561 333 Q N 3.997 123.961 119.800 0.273 0.000 2.349 333 Q HA 0.504 4.843 4.340 -0.001 0.000 0.254 333 Q C 0.429 176.536 176.000 0.178 0.000 0.980 333 Q CA 0.308 56.177 55.803 0.111 0.000 0.924 333 Q CB 1.057 29.707 28.738 -0.147 0.000 1.209 333 Q HN 0.720 nan 8.270 nan 0.000 0.445 334 G N 0.000 108.952 108.800 0.253 0.000 5.446 334 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 334 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 334 G CA 0.000 45.323 45.100 0.372 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925