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 1jxn_1_C DATA FIRST_RESID 1 DATA SEQUENCE SDDLSFKFKN FSQNGKDLSF QGNASVIETG VLQLNKVGNN LPDETGGIAR DATA SEQUENCE YIAPIHIWNC NTGELASFIT SFSFFMETSA NPKAATDGLT FFLAPPDSPL DATA SEQUENCE RRAGGYFGLF NDTKcDSSYQ TVAVEFDTIG SPVNFWDPGF PHIGIDVNcV DATA SEQUENCE KSINAERWNK RYGLNNVANV EIIYEASSKT LTASLTYPSD QTSISVTSIV DATA SEQUENCE DLKEILPEWV SVGFSGSTYI GRQATHEVLN WYFTSTFINT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.665 174.600 0.108 0.000 1.055 1 S CA 0.000 58.295 58.200 0.159 0.000 1.107 1 S CB 0.000 63.306 63.200 0.176 0.000 0.593 2 D N 0.711 121.186 120.400 0.125 0.000 2.201 2 D HA 0.241 4.881 4.640 -0.000 0.000 0.209 2 D C -0.392 176.058 176.300 0.250 0.000 0.961 2 D CA 1.033 55.190 54.000 0.261 0.000 0.861 2 D CB 0.091 40.984 40.800 0.156 0.000 0.997 2 D HN 0.521 nan 8.370 nan 0.000 0.486 3 D N -0.184 120.297 120.400 0.136 0.000 2.350 3 D HA 0.506 5.146 4.640 -0.000 0.000 0.238 3 D C -0.713 175.631 176.300 0.074 0.000 0.989 3 D CA -0.518 53.527 54.000 0.075 0.000 0.921 3 D CB 2.344 43.176 40.800 0.053 0.000 1.297 3 D HN -0.175 nan 8.370 nan 0.000 0.490 4 L N 0.977 122.221 121.223 0.035 0.000 2.643 4 L HA 0.446 4.785 4.340 -0.000 0.000 0.257 4 L C -1.793 175.045 176.870 -0.053 0.000 0.922 4 L CA -0.257 54.616 54.840 0.055 0.000 0.909 4 L CB 1.221 43.363 42.059 0.138 0.000 1.424 4 L HN 0.677 nan 8.230 nan 0.000 0.422 5 S N 3.114 118.762 115.700 -0.086 0.000 2.537 5 S HA 0.912 5.381 4.470 -0.000 0.000 0.271 5 S C -1.114 173.376 174.600 -0.184 0.000 1.148 5 S CA -0.652 57.370 58.200 -0.297 0.000 0.868 5 S CB 2.311 65.377 63.200 -0.223 0.000 1.115 5 S HN 0.863 nan 8.310 nan 0.000 0.461 6 F N -1.350 118.450 119.950 -0.249 0.000 2.693 6 F HA 0.865 5.392 4.527 -0.000 0.000 0.309 6 F C -1.117 174.602 175.800 -0.134 0.000 1.129 6 F CA -0.983 56.870 58.000 -0.246 0.000 0.948 6 F CB 1.609 40.352 39.000 -0.428 0.000 1.315 6 F HN 0.863 nan 8.300 nan 0.000 0.447 7 K N 2.002 122.514 120.400 0.187 0.000 2.581 7 K HA 0.550 4.870 4.320 -0.000 0.000 0.249 7 K C -2.460 174.208 176.600 0.114 0.000 0.966 7 K CA -0.460 55.993 56.287 0.276 0.000 0.811 7 K CB 1.434 34.094 32.500 0.268 0.000 1.223 7 K HN 0.696 nan 8.250 nan 0.000 0.438 8 F N 4.333 124.375 119.950 0.153 0.000 2.385 8 F HA 0.333 4.860 4.527 -0.000 0.000 0.360 8 F C 1.374 177.146 175.800 -0.047 0.000 1.122 8 F CA -0.677 57.280 58.000 -0.073 0.000 1.090 8 F CB 1.517 40.276 39.000 -0.402 0.000 1.150 8 F HN 0.426 nan 8.300 nan 0.000 0.472 9 K N 2.026 122.478 120.400 0.086 0.000 2.103 9 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 9 K C 0.179 176.837 176.600 0.096 0.000 1.052 9 K CA 0.976 57.319 56.287 0.095 0.000 0.945 9 K CB -0.192 32.344 32.500 0.060 0.000 0.722 9 K HN 0.746 nan 8.250 nan 0.000 0.443 10 N N -1.623 117.090 118.700 0.021 0.000 3.526 10 N HA 0.308 5.048 4.740 -0.000 0.000 0.328 10 N C -0.911 174.498 175.510 -0.168 0.000 1.601 10 N CA -0.703 52.388 53.050 0.069 0.000 0.834 10 N CB 0.397 38.983 38.487 0.165 0.000 1.983 10 N HN -0.194 nan 8.380 nan 0.000 0.579 11 F N -0.540 119.580 119.950 0.284 0.000 2.620 11 F HA 0.747 5.274 4.527 -0.000 0.000 0.320 11 F C -0.095 175.842 175.800 0.228 0.000 1.069 11 F CA -0.645 57.542 58.000 0.312 0.000 0.953 11 F CB 2.288 41.438 39.000 0.250 0.000 1.322 11 F HN 0.656 nan 8.300 nan 0.000 0.479 12 S N -0.181 115.761 115.700 0.404 0.000 2.513 12 S HA 0.346 4.816 4.470 -0.000 0.000 0.299 12 S C 0.072 174.812 174.600 0.233 0.000 1.087 12 S CA -0.808 57.547 58.200 0.259 0.000 1.012 12 S CB 1.996 65.310 63.200 0.190 0.000 1.044 12 S HN 0.736 nan 8.310 nan 0.000 0.485 13 Q N 1.330 121.227 119.800 0.162 0.000 2.181 13 Q HA -0.124 4.216 4.340 -0.000 0.000 0.205 13 Q C 0.211 176.282 176.000 0.118 0.000 0.980 13 Q CA 1.649 57.523 55.803 0.119 0.000 0.862 13 Q CB -0.342 28.443 28.738 0.079 0.000 0.905 13 Q HN 0.778 nan 8.270 nan 0.000 0.429 14 N N -0.288 118.484 118.700 0.121 0.000 2.328 14 N HA 0.166 4.906 4.740 -0.000 0.000 0.247 14 N C -0.203 175.383 175.510 0.126 0.000 1.165 14 N CA -0.101 53.013 53.050 0.107 0.000 0.873 14 N CB 1.095 39.628 38.487 0.076 0.000 1.125 14 N HN 0.101 nan 8.380 nan 0.000 0.513 15 G N 0.492 109.399 108.800 0.179 0.000 2.690 15 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.239 15 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.239 15 G C 0.377 175.366 174.900 0.148 0.000 1.233 15 G CA -0.156 45.060 45.100 0.193 0.000 0.847 15 G HN 0.248 nan 8.290 nan 0.000 0.588 16 K N -0.428 120.034 120.400 0.103 0.000 2.619 16 K HA 0.118 4.438 4.320 -0.000 0.000 0.201 16 K C -0.164 176.422 176.600 -0.023 0.000 1.090 16 K CA 0.007 56.319 56.287 0.041 0.000 1.063 16 K CB 0.456 32.969 32.500 0.021 0.000 0.810 16 K HN 0.565 nan 8.250 nan 0.000 0.506 17 D N 0.495 120.887 120.400 -0.013 0.000 2.650 17 D HA 0.137 4.777 4.640 -0.000 0.000 0.265 17 D C -0.156 176.006 176.300 -0.230 0.000 1.339 17 D CA -0.228 53.678 54.000 -0.157 0.000 0.816 17 D CB 0.099 40.821 40.800 -0.129 0.000 1.091 17 D HN 0.072 nan 8.370 nan 0.000 0.483 18 L N 0.072 121.167 121.223 -0.214 0.000 2.422 18 L HA 0.479 4.818 4.340 -0.000 0.000 0.264 18 L C -0.465 176.079 176.870 -0.543 0.000 0.984 18 L CA -0.849 53.752 54.840 -0.398 0.000 0.819 18 L CB 2.404 44.157 42.059 -0.510 0.000 1.330 18 L HN -0.186 nan 8.230 nan 0.000 0.410 19 S N 1.774 117.173 115.700 -0.502 0.000 2.480 19 S HA 0.645 5.115 4.470 -0.000 0.000 0.286 19 S C -0.754 173.574 174.600 -0.454 0.000 1.180 19 S CA -0.352 57.636 58.200 -0.353 0.000 1.075 19 S CB 0.645 63.719 63.200 -0.209 0.000 0.996 19 S HN 0.247 nan 8.310 nan 0.000 0.487 20 F N 1.852 121.794 119.950 -0.014 0.000 2.469 20 F HA 0.484 5.011 4.527 0.000 0.000 0.332 20 F C 0.623 176.418 175.800 -0.008 0.000 1.103 20 F CA -0.705 57.290 58.000 -0.009 0.000 0.979 20 F CB 1.529 40.524 39.000 -0.009 0.000 1.137 20 F HN 0.385 nan 8.300 nan 0.000 0.463 21 Q N 1.333 121.263 119.800 0.216 0.000 2.389 21 Q HA 0.614 4.954 4.340 -0.000 0.000 0.277 21 Q C 0.101 176.157 176.000 0.095 0.000 1.082 21 Q CA -0.619 55.252 55.803 0.113 0.000 0.810 21 Q CB 2.694 31.474 28.738 0.069 0.000 1.374 21 Q HN 0.928 nan 8.270 nan 0.000 0.422 22 G N 1.740 110.572 108.800 0.053 0.000 2.562 22 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.250 22 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.250 22 G C -0.454 174.456 174.900 0.017 0.000 1.269 22 G CA 0.084 45.202 45.100 0.031 0.000 0.919 22 G HN 0.760 nan 8.290 nan 0.000 0.574 23 N N 1.586 120.288 118.700 0.003 0.000 2.714 23 N HA 0.566 5.306 4.740 -0.000 0.000 0.298 23 N C 0.212 175.691 175.510 -0.052 0.000 1.298 23 N CA 0.416 53.450 53.050 -0.026 0.000 1.007 23 N CB 1.049 39.525 38.487 -0.018 0.000 1.318 23 N HN 0.893 nan 8.380 nan 0.000 0.516 24 A N 0.843 123.631 122.820 -0.054 0.000 2.312 24 A HA 0.858 5.178 4.320 -0.000 0.000 0.328 24 A C 0.146 177.491 177.584 -0.398 0.000 1.158 24 A CA -0.425 51.557 52.037 -0.092 0.000 0.821 24 A CB 0.863 19.908 19.000 0.075 0.000 1.170 24 A HN 0.269 nan 8.150 nan 0.000 0.490 25 S N -0.645 114.744 115.700 -0.518 0.000 2.688 25 S HA 0.393 4.863 4.470 -0.000 0.000 0.269 25 S C -1.241 173.089 174.600 -0.449 0.000 1.060 25 S CA -0.630 57.001 58.200 -0.949 0.000 0.844 25 S CB 0.115 62.894 63.200 -0.702 0.000 1.095 25 S HN 1.196 nan 8.310 nan 0.000 0.466 26 V N 2.654 122.371 119.914 -0.329 0.000 2.427 26 V HA 0.392 4.512 4.120 -0.000 0.000 0.268 26 V C 0.710 176.777 176.094 -0.046 0.000 1.046 26 V CA -0.414 61.848 62.300 -0.064 0.000 0.970 26 V CB -0.207 31.692 31.823 0.127 0.000 1.001 26 V HN 0.796 nan 8.190 nan 0.000 0.476 27 I N 1.124 121.684 120.570 -0.016 0.000 3.110 27 I HA 0.429 4.599 4.170 -0.000 0.000 0.314 27 I C 1.416 177.562 176.117 0.048 0.000 1.020 27 I CA -0.476 60.826 61.300 0.003 0.000 1.169 27 I CB 0.648 38.651 38.000 0.005 0.000 1.437 27 I HN 0.557 nan 8.210 nan 0.000 0.595 28 E N 0.699 120.925 120.200 0.044 0.000 2.233 28 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 28 E C 1.497 178.143 176.600 0.077 0.000 1.004 28 E CA 2.121 58.555 56.400 0.056 0.000 0.819 28 E CB -0.029 29.697 29.700 0.043 0.000 0.738 28 E HN 0.878 nan 8.360 nan 0.000 0.478 29 T N -1.013 113.594 114.554 0.088 0.000 3.163 29 T HA 0.104 4.454 4.350 -0.000 0.000 0.260 29 T C 1.205 175.992 174.700 0.144 0.000 1.156 29 T CA 0.548 62.713 62.100 0.108 0.000 1.072 29 T CB 0.030 68.971 68.868 0.121 0.000 0.937 29 T HN 0.347 nan 8.240 nan 0.000 0.528 30 G N 1.029 109.925 108.800 0.159 0.000 2.273 30 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.280 30 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.280 30 G C -0.010 175.080 174.900 0.318 0.000 1.047 30 G CA 0.074 45.312 45.100 0.230 0.000 0.869 30 G HN 0.567 nan 8.290 nan 0.000 0.502 31 V N 0.320 120.378 119.914 0.241 0.000 2.628 31 V HA 0.644 4.764 4.120 -0.000 0.000 0.306 31 V C 0.266 176.367 176.094 0.011 0.000 1.045 31 V CA -1.058 61.375 62.300 0.223 0.000 0.905 31 V CB 1.862 33.825 31.823 0.234 0.000 0.997 31 V HN 0.415 nan 8.190 nan 0.000 0.436 32 L N 4.726 125.788 121.223 -0.269 0.000 2.334 32 L HA 0.364 4.704 4.340 -0.000 0.000 0.286 32 L C 0.243 176.936 176.870 -0.295 0.000 1.108 32 L CA 0.487 55.032 54.840 -0.492 0.000 0.875 32 L CB 0.548 41.917 42.059 -1.150 0.000 1.246 32 L HN 0.773 nan 8.230 nan 0.000 0.439 33 Q N 4.319 124.004 119.800 -0.191 0.000 2.344 33 Q HA 0.139 4.479 4.340 -0.000 0.000 0.253 33 Q C 0.441 176.363 176.000 -0.131 0.000 1.050 33 Q CA -0.157 55.555 55.803 -0.151 0.000 0.912 33 Q CB 0.731 29.402 28.738 -0.112 0.000 1.258 33 Q HN 0.875 nan 8.270 nan 0.000 0.443 34 L N 3.182 124.336 121.223 -0.114 0.000 2.217 34 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 34 L C 0.852 177.717 176.870 -0.007 0.000 1.107 34 L CA 0.593 55.398 54.840 -0.058 0.000 0.783 34 L CB -0.430 41.578 42.059 -0.084 0.000 0.919 34 L HN 0.663 nan 8.230 nan 0.000 0.442 35 N N -1.396 117.311 118.700 0.011 0.000 2.859 35 N HA 0.247 4.987 4.740 -0.000 0.000 0.250 35 N C -1.396 174.129 175.510 0.025 0.000 1.341 35 N CA -0.753 52.318 53.050 0.035 0.000 0.881 35 N CB 2.097 40.640 38.487 0.094 0.000 1.516 35 N HN -0.138 nan 8.380 nan 0.000 0.503 36 K N -0.174 120.235 120.400 0.015 0.000 2.419 36 K HA 0.718 5.038 4.320 -0.000 0.000 0.246 36 K C -0.052 176.562 176.600 0.024 0.000 1.037 36 K CA -0.757 55.533 56.287 0.005 0.000 0.982 36 K CB 1.231 33.724 32.500 -0.011 0.000 1.283 36 K HN 0.523 nan 8.250 nan 0.000 0.500 37 V N -3.606 116.314 119.914 0.011 0.000 3.182 37 V HA 0.924 5.044 4.120 -0.000 0.000 0.308 37 V C -0.064 176.030 176.094 -0.001 0.000 1.240 37 V CA -0.113 62.194 62.300 0.012 0.000 1.063 37 V CB 0.927 32.758 31.823 0.012 0.000 1.076 37 V HN 0.973 nan 8.190 nan 0.000 0.446 38 G N 0.708 109.503 108.800 -0.007 0.000 2.526 38 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.250 38 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.250 38 G C -0.728 174.161 174.900 -0.018 0.000 1.289 38 G CA -0.061 45.031 45.100 -0.012 0.000 0.947 38 G HN 1.139 nan 8.290 nan 0.000 0.517 39 N N 0.268 118.958 118.700 -0.017 0.000 2.405 39 N HA 0.351 5.091 4.740 -0.000 0.000 0.269 39 N C 1.018 176.518 175.510 -0.016 0.000 1.249 39 N CA 0.254 53.293 53.050 -0.020 0.000 0.974 39 N CB 0.433 38.910 38.487 -0.017 0.000 1.204 39 N HN 1.001 nan 8.380 nan 0.000 0.565 40 N N -0.465 118.225 118.700 -0.016 0.000 2.753 40 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 40 N C -1.699 173.804 175.510 -0.013 0.000 1.097 40 N CA 0.549 53.591 53.050 -0.013 0.000 0.786 40 N CB -0.985 37.495 38.487 -0.011 0.000 1.137 40 N HN 0.292 nan 8.380 nan 0.000 0.566 41 L N 0.230 121.444 121.223 -0.016 0.000 2.333 41 L HA 0.693 5.033 4.340 -0.000 0.000 0.269 41 L C -1.649 175.210 176.870 -0.018 0.000 1.010 41 L CA -1.735 53.097 54.840 -0.013 0.000 0.818 41 L CB 1.034 43.086 42.059 -0.012 0.000 1.306 41 L HN -0.071 nan 8.230 nan 0.000 0.430 42 P HA 0.256 nan 4.420 nan 0.000 0.274 42 P C -0.200 177.090 177.300 -0.018 0.000 1.237 42 P CA -0.386 62.712 63.100 -0.004 0.000 0.793 42 P CB 0.677 32.384 31.700 0.013 0.000 0.977 43 D N -0.072 120.311 120.400 -0.027 0.000 2.116 43 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 43 D C 0.102 176.410 176.300 0.013 0.000 0.998 43 D CA 1.522 55.453 54.000 -0.115 0.000 0.836 43 D CB -0.143 40.630 40.800 -0.044 0.000 0.951 43 D HN 0.508 nan 8.370 nan 0.000 0.449 44 E N -0.173 120.127 120.200 0.166 0.000 2.081 44 E HA 0.373 4.723 4.350 -0.000 0.000 0.281 44 E C -0.615 176.051 176.600 0.110 0.000 0.986 44 E CA -0.114 56.422 56.400 0.226 0.000 0.796 44 E CB 1.511 31.331 29.700 0.201 0.000 1.085 44 E HN -0.130 nan 8.360 nan 0.000 0.398 45 T N 1.692 116.307 114.554 0.101 0.000 2.909 45 T HA 0.768 5.118 4.350 -0.000 0.000 0.299 45 T C -0.540 174.199 174.700 0.064 0.000 1.073 45 T CA -0.297 61.840 62.100 0.062 0.000 0.999 45 T CB 1.509 70.401 68.868 0.040 0.000 1.098 45 T HN 0.625 nan 8.240 nan 0.000 0.477 46 G N 0.773 109.599 108.800 0.043 0.000 2.490 46 G HA2 0.679 4.639 3.960 -0.000 0.000 0.308 46 G HA3 0.679 4.639 3.960 -0.000 0.000 0.308 46 G C -0.733 174.181 174.900 0.025 0.000 1.286 46 G CA -0.098 45.026 45.100 0.039 0.000 0.825 46 G HN 1.088 nan 8.290 nan 0.000 0.479 47 G N -1.071 107.742 108.800 0.022 0.000 2.732 47 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 47 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 47 G C -1.525 173.403 174.900 0.047 0.000 1.448 47 G CA -0.617 44.503 45.100 0.034 0.000 0.911 47 G HN 0.660 nan 8.290 nan 0.000 0.528 48 I N 0.850 121.468 120.570 0.081 0.000 2.441 48 I HA 0.660 4.829 4.170 -0.000 0.000 0.295 48 I C 0.213 176.429 176.117 0.166 0.000 0.994 48 I CA -0.958 60.410 61.300 0.112 0.000 1.144 48 I CB 2.262 40.324 38.000 0.104 0.000 1.314 48 I HN 0.634 nan 8.210 nan 0.000 0.445 49 A N 7.165 130.071 122.820 0.144 0.000 2.375 49 A HA 0.744 5.064 4.320 -0.000 0.000 0.291 49 A C -0.533 177.006 177.584 -0.075 0.000 1.160 49 A CA -0.665 51.397 52.037 0.043 0.000 0.747 49 A CB 0.803 19.909 19.000 0.176 0.000 1.170 49 A HN 0.842 nan 8.150 nan 0.000 0.458 50 R N 1.690 122.087 120.500 -0.172 0.000 2.854 50 R HA 0.578 4.918 4.340 -0.000 0.000 0.271 50 R C -0.993 175.244 176.300 -0.105 0.000 0.994 50 R CA -0.746 55.248 56.100 -0.176 0.000 0.945 50 R CB 1.079 31.226 30.300 -0.255 0.000 1.194 50 R HN 0.551 nan 8.270 nan 0.000 0.476 51 Y N 1.230 121.441 120.300 -0.149 0.000 2.578 51 Y HA -0.043 4.506 4.550 -0.000 0.000 0.339 51 Y C 1.433 177.206 175.900 -0.212 0.000 1.231 51 Y CA 0.038 58.006 58.100 -0.220 0.000 1.461 51 Y CB 0.836 39.059 38.460 -0.394 0.000 1.323 51 Y HN 0.729 nan 8.280 nan 0.000 0.590 52 I N 4.205 124.306 120.570 -0.781 0.000 2.394 52 I HA -0.028 4.142 4.170 -0.000 0.000 0.251 52 I C 0.795 176.648 176.117 -0.441 0.000 1.136 52 I CA 1.106 62.076 61.300 -0.550 0.000 1.425 52 I CB -0.445 37.244 38.000 -0.519 0.000 1.079 52 I HN 0.617 nan 8.210 nan 0.000 0.425 53 A N 1.165 123.648 122.820 -0.561 0.000 2.274 53 A HA 0.605 4.925 4.320 -0.000 0.000 0.309 53 A C -2.424 175.213 177.584 0.088 0.000 1.226 53 A CA -1.388 50.568 52.037 -0.136 0.000 0.853 53 A CB -0.263 18.750 19.000 0.021 0.000 1.146 53 A HN 0.052 nan 8.150 nan 0.000 0.518 54 P HA 0.242 nan 4.420 nan 0.000 0.271 54 P C -0.692 176.821 177.300 0.356 0.000 1.220 54 P CA 0.126 63.309 63.100 0.138 0.000 0.768 54 P CB 0.418 32.148 31.700 0.050 0.000 0.848 55 I N 2.907 123.635 120.570 0.263 0.000 2.428 55 I HA 0.095 4.265 4.170 -0.000 0.000 0.289 55 I C 1.072 177.307 176.117 0.196 0.000 1.019 55 I CA -0.098 61.338 61.300 0.227 0.000 1.351 55 I CB 0.112 38.117 38.000 0.008 0.000 1.412 55 I HN 0.390 nan 8.210 nan 0.000 0.513 56 H N 6.753 125.748 119.070 -0.125 0.000 3.008 56 H HA 0.180 4.736 4.556 -0.000 0.000 0.268 56 H C 0.773 175.930 175.328 -0.286 0.000 1.323 56 H CA -0.106 55.517 56.048 -0.710 0.000 1.401 56 H CB 0.778 29.902 29.762 -1.063 0.000 1.556 56 H HN 0.511 nan 8.280 nan 0.000 0.502 57 I N 4.946 125.307 120.570 -0.349 0.000 2.439 57 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 57 I C 0.615 176.777 176.117 0.075 0.000 1.139 57 I CA 1.061 62.294 61.300 -0.110 0.000 1.438 57 I CB -0.158 37.846 38.000 0.007 0.000 1.085 57 I HN 0.581 nan 8.210 nan 0.000 0.427 58 W N 1.126 122.304 121.300 -0.203 0.000 3.296 58 W HA 0.329 4.989 4.660 -0.000 0.000 0.314 58 W C -1.352 175.130 176.519 -0.061 0.000 1.238 58 W CA -1.177 56.213 57.345 0.076 0.000 1.193 58 W CB 0.225 29.713 29.460 0.048 0.000 1.383 58 W HN -0.157 nan 8.180 nan 0.000 0.545 59 N N 2.427 121.260 118.700 0.222 0.000 2.446 59 N HA 0.187 4.927 4.740 -0.000 0.000 0.265 59 N C 0.786 176.323 175.510 0.046 0.000 0.975 59 N CA -0.198 52.846 53.050 -0.011 0.000 0.928 59 N CB 1.993 40.450 38.487 -0.050 0.000 1.160 59 N HN 0.679 nan 8.380 nan 0.000 0.495 60 C N 4.149 123.331 119.300 -0.197 0.000 2.419 60 C HA 0.051 4.511 4.460 -0.000 0.000 0.283 60 C C 1.782 176.829 174.990 0.095 0.000 1.373 60 C CA 0.740 59.796 59.018 0.063 0.000 1.781 60 C CB -1.277 26.400 27.740 -0.104 0.000 1.886 60 C HN 0.799 nan 8.230 nan 0.000 0.520 61 N N 0.152 118.864 118.700 0.020 0.000 2.305 61 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 61 N C 1.926 177.444 175.510 0.015 0.000 1.019 61 N CA 1.791 54.851 53.050 0.018 0.000 0.869 61 N CB -0.011 38.470 38.487 -0.009 0.000 1.000 61 N HN 0.734 nan 8.380 nan 0.000 0.431 62 T N -3.597 110.950 114.554 -0.013 0.000 3.067 62 T HA 0.243 4.593 4.350 -0.000 0.000 0.261 62 T C 1.605 176.320 174.700 0.025 0.000 1.110 62 T CA 0.780 62.864 62.100 -0.027 0.000 1.113 62 T CB 0.191 68.992 68.868 -0.113 0.000 0.917 62 T HN 0.259 nan 8.240 nan 0.000 0.499 63 G N 1.314 110.168 108.800 0.090 0.000 2.225 63 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 63 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 63 G C -0.074 174.938 174.900 0.188 0.000 0.988 63 G CA 0.034 45.222 45.100 0.148 0.000 0.625 63 G HN 0.617 nan 8.290 nan 0.000 0.527 64 E N 0.103 120.393 120.200 0.149 0.000 2.413 64 E HA 0.450 4.800 4.350 -0.000 0.000 0.263 64 E C 0.174 177.102 176.600 0.546 0.000 1.015 64 E CA -0.244 56.307 56.400 0.252 0.000 0.916 64 E CB 1.679 31.408 29.700 0.048 0.000 0.947 64 E HN 0.665 nan 8.360 nan 0.000 0.440 65 L N 0.862 122.413 121.223 0.547 0.000 2.362 65 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 65 L C -0.646 176.406 176.870 0.304 0.000 0.998 65 L CA -0.573 54.556 54.840 0.482 0.000 0.820 65 L CB 1.742 43.967 42.059 0.277 0.000 1.270 65 L HN 0.502 nan 8.230 nan 0.000 0.415 66 A N 3.334 126.090 122.820 -0.106 0.000 2.351 66 A HA 0.747 5.067 4.320 -0.000 0.000 0.257 66 A C -0.012 177.579 177.584 0.012 0.000 1.087 66 A CA -0.279 51.426 52.037 -0.553 0.000 0.798 66 A CB 0.193 18.593 19.000 -0.999 0.000 1.033 66 A HN 0.822 nan 8.150 nan 0.000 0.488 67 S N -0.254 115.439 115.700 -0.013 0.000 2.638 67 S HA 0.854 5.324 4.470 -0.000 0.000 0.298 67 S C -0.714 173.956 174.600 0.117 0.000 1.111 67 S CA -0.278 57.975 58.200 0.089 0.000 1.027 67 S CB 1.022 64.189 63.200 -0.054 0.000 1.064 67 S HN 1.031 nan 8.310 nan 0.000 0.525 68 F N -0.869 119.052 119.950 -0.049 0.000 2.719 68 F HA 0.777 5.304 4.527 -0.000 0.000 0.309 68 F C -1.939 173.711 175.800 -0.251 0.000 1.138 68 F CA -1.211 56.623 58.000 -0.277 0.000 0.943 68 F CB 0.740 39.514 39.000 -0.377 0.000 1.304 68 F HN 0.416 nan 8.300 nan 0.000 0.445 69 I N 1.435 121.885 120.570 -0.201 0.000 2.730 69 I HA 0.681 4.851 4.170 -0.000 0.000 0.298 69 I C -0.694 175.294 176.117 -0.214 0.000 1.089 69 I CA -0.724 60.490 61.300 -0.143 0.000 1.041 69 I CB 2.605 40.556 38.000 -0.082 0.000 1.235 69 I HN 0.915 nan 8.210 nan 0.000 0.423 70 T N 2.679 117.241 114.554 0.014 0.000 2.843 70 T HA 0.792 5.141 4.350 -0.000 0.000 0.302 70 T C -1.513 173.349 174.700 0.270 0.000 1.232 70 T CA -0.410 61.771 62.100 0.136 0.000 1.009 70 T CB 1.549 70.507 68.868 0.149 0.000 1.254 70 T HN 0.825 nan 8.240 nan 0.000 0.504 71 S N 1.476 117.478 115.700 0.503 0.000 2.567 71 S HA 0.876 5.346 4.470 -0.000 0.000 0.270 71 S C -1.475 173.526 174.600 0.669 0.000 1.152 71 S CA -0.971 57.464 58.200 0.391 0.000 0.835 71 S CB 1.347 64.705 63.200 0.262 0.000 1.115 71 S HN 1.390 nan 8.310 nan 0.000 0.459 72 F N -2.228 117.880 119.950 0.263 0.000 2.829 72 F HA 0.802 5.329 4.527 -0.000 0.000 0.319 72 F C -1.326 174.573 175.800 0.166 0.000 1.153 72 F CA -0.883 57.276 58.000 0.265 0.000 0.912 72 F CB 0.793 39.935 39.000 0.237 0.000 1.292 72 F HN 0.592 nan 8.300 nan 0.000 0.447 73 S N 1.467 117.366 115.700 0.332 0.000 2.500 73 S HA 0.864 5.334 4.470 -0.000 0.000 0.301 73 S C -1.213 173.589 174.600 0.337 0.000 1.092 73 S CA -0.665 57.643 58.200 0.180 0.000 1.030 73 S CB 1.381 64.647 63.200 0.109 0.000 1.031 73 S HN 0.776 nan 8.310 nan 0.000 0.483 74 F N 1.091 121.095 119.950 0.091 0.000 2.650 74 F HA 0.947 5.474 4.527 -0.000 0.000 0.320 74 F C -1.174 174.740 175.800 0.189 0.000 1.091 74 F CA -1.547 56.504 58.000 0.085 0.000 0.962 74 F CB 1.006 39.975 39.000 -0.051 0.000 1.363 74 F HN 0.539 nan 8.300 nan 0.000 0.482 75 F N -0.175 119.755 119.950 -0.034 0.000 2.685 75 F HA 0.876 5.403 4.527 -0.000 0.000 0.315 75 F C -1.649 174.181 175.800 0.050 0.000 1.126 75 F CA -1.907 56.029 58.000 -0.108 0.000 0.950 75 F CB 1.809 40.771 39.000 -0.064 0.000 1.360 75 F HN 0.580 nan 8.300 nan 0.000 0.469 76 M N 1.083 120.672 119.600 -0.018 0.000 2.644 76 M HA 0.529 5.009 4.480 -0.000 0.000 0.304 76 M C -1.453 174.900 176.300 0.088 0.000 1.215 76 M CA -0.673 54.525 55.300 -0.170 0.000 0.871 76 M CB 2.653 34.982 32.600 -0.452 0.000 1.740 76 M HN 0.589 nan 8.290 nan 0.000 0.464 77 E N 1.391 121.637 120.200 0.076 0.000 2.278 77 E HA 0.482 4.832 4.350 -0.000 0.000 0.272 77 E C -1.506 175.176 176.600 0.136 0.000 0.890 77 E CA -0.360 56.143 56.400 0.173 0.000 0.770 77 E CB 2.860 32.634 29.700 0.123 0.000 1.212 77 E HN 0.655 nan 8.360 nan 0.000 0.415 78 T N 0.257 114.879 114.554 0.114 0.000 2.956 78 T HA 0.257 4.607 4.350 -0.000 0.000 0.312 78 T C 0.348 175.028 174.700 -0.033 0.000 1.151 78 T CA -0.322 61.781 62.100 0.006 0.000 1.024 78 T CB 1.575 70.386 68.868 -0.095 0.000 1.140 78 T HN 0.192 nan 8.240 nan 0.000 0.473 79 S N 1.831 117.514 115.700 -0.028 0.000 2.478 79 S HA 0.379 4.848 4.470 -0.000 0.000 0.222 79 S C 1.040 175.608 174.600 -0.053 0.000 1.008 79 S CA 0.291 58.473 58.200 -0.031 0.000 0.928 79 S CB -0.048 63.142 63.200 -0.017 0.000 0.781 79 S HN 0.925 nan 8.310 nan 0.000 0.518 80 A N 2.244 125.023 122.820 -0.070 0.000 2.287 80 A HA 0.393 4.713 4.320 -0.000 0.000 0.273 80 A C 0.363 177.867 177.584 -0.132 0.000 1.091 80 A CA -0.530 51.460 52.037 -0.080 0.000 0.817 80 A CB 0.054 19.019 19.000 -0.059 0.000 1.069 80 A HN 0.278 nan 8.150 nan 0.000 0.492 81 N N 0.968 119.602 118.700 -0.110 0.000 2.440 81 N HA 0.044 4.784 4.740 -0.000 0.000 0.265 81 N C -1.746 173.640 175.510 -0.208 0.000 1.239 81 N CA -1.295 51.678 53.050 -0.129 0.000 0.909 81 N CB 0.792 39.231 38.487 -0.080 0.000 1.066 81 N HN 0.173 nan 8.380 nan 0.000 0.474 82 P HA -0.240 nan 4.420 nan 0.000 0.220 82 P C 1.043 178.187 177.300 -0.260 0.000 1.155 82 P CA 1.740 64.534 63.100 -0.510 0.000 0.880 82 P CB 0.305 31.798 31.700 -0.344 0.000 0.790 83 K N -0.852 119.471 120.400 -0.129 0.000 1.991 83 K HA -0.119 4.201 4.320 -0.000 0.000 0.212 83 K C 1.955 178.539 176.600 -0.027 0.000 1.049 83 K CA 1.800 58.056 56.287 -0.052 0.000 0.932 83 K CB -0.697 31.782 32.500 -0.035 0.000 0.717 83 K HN 0.062 nan 8.250 nan 0.000 0.441 84 A N 0.739 123.538 122.820 -0.035 0.000 2.238 84 A HA 0.226 4.546 4.320 -0.000 0.000 0.208 84 A C 0.596 178.191 177.584 0.019 0.000 1.177 84 A CA 0.247 52.283 52.037 -0.000 0.000 0.804 84 A CB -0.186 18.816 19.000 0.003 0.000 0.823 84 A HN 0.306 nan 8.150 nan 0.000 0.482 85 A N 0.954 123.761 122.820 -0.021 0.000 2.454 85 A HA 0.509 4.829 4.320 -0.000 0.000 0.260 85 A C 0.748 178.445 177.584 0.189 0.000 1.106 85 A CA 0.568 52.622 52.037 0.029 0.000 0.780 85 A CB -0.307 18.581 19.000 -0.186 0.000 1.044 85 A HN 0.709 nan 8.150 nan 0.000 0.498 86 T N -0.725 113.964 114.554 0.224 0.000 2.942 86 T HA 0.665 5.015 4.350 -0.000 0.000 0.289 86 T C -0.242 174.667 174.700 0.349 0.000 1.044 86 T CA -0.260 61.991 62.100 0.252 0.000 1.023 86 T CB 1.851 70.830 68.868 0.186 0.000 1.123 86 T HN 0.425 nan 8.240 nan 0.000 0.512 87 D N -0.784 119.786 120.400 0.284 0.000 2.448 87 D HA 0.492 5.132 4.640 -0.000 0.000 0.256 87 D C 0.914 177.401 176.300 0.311 0.000 1.108 87 D CA 0.734 54.838 54.000 0.174 0.000 0.848 87 D CB 0.920 41.693 40.800 -0.045 0.000 1.281 87 D HN 1.110 nan 8.370 nan 0.000 0.509 88 G N 0.497 109.389 108.800 0.154 0.000 2.316 88 G HA2 0.271 4.231 3.960 -0.000 0.000 0.349 88 G HA3 0.271 4.231 3.960 -0.000 0.000 0.349 88 G C -1.953 172.800 174.900 -0.245 0.000 1.274 88 G CA -0.531 44.634 45.100 0.108 0.000 1.018 88 G HN 0.304 nan 8.290 nan 0.000 0.486 89 L N -3.039 118.087 121.223 -0.161 0.000 2.403 89 L HA 1.014 5.354 4.340 -0.000 0.000 0.253 89 L C -0.428 176.308 176.870 -0.223 0.000 1.045 89 L CA -0.558 54.134 54.840 -0.246 0.000 0.845 89 L CB 0.914 42.795 42.059 -0.298 0.000 1.447 89 L HN 1.516 nan 8.230 nan 0.000 0.411 90 T N 0.254 114.717 114.554 -0.151 0.000 2.889 90 T HA 0.604 4.954 4.350 -0.000 0.000 0.315 90 T C -1.813 173.026 174.700 0.232 0.000 1.291 90 T CA -0.289 61.812 62.100 0.001 0.000 1.028 90 T CB 1.294 69.975 68.868 -0.313 0.000 1.235 90 T HN 0.611 nan 8.240 nan 0.000 0.491 91 F N 5.907 125.999 119.950 0.237 0.000 2.427 91 F HA 0.739 5.266 4.527 -0.000 0.000 0.346 91 F C -1.234 174.697 175.800 0.219 0.000 1.120 91 F CA -0.863 57.229 58.000 0.153 0.000 1.033 91 F CB 0.581 39.721 39.000 0.233 0.000 1.126 91 F HN 0.552 nan 8.300 nan 0.000 0.462 92 F N 5.233 124.625 119.950 -0.930 0.000 2.613 92 F HA 0.779 5.306 4.527 0.000 0.000 0.310 92 F C -2.533 172.853 175.800 -0.689 0.000 1.085 92 F CA -1.838 55.786 58.000 -0.627 0.000 0.945 92 F CB 0.920 39.702 39.000 -0.362 0.000 1.298 92 F HN 0.219 nan 8.300 nan 0.000 0.455 93 L N 3.215 124.189 121.223 -0.414 0.000 2.322 93 L HA 0.941 5.281 4.340 -0.000 0.000 0.281 93 L C -0.181 176.610 176.870 -0.131 0.000 1.014 93 L CA -0.489 54.123 54.840 -0.380 0.000 0.815 93 L CB 1.246 43.183 42.059 -0.204 0.000 1.247 93 L HN 1.140 nan 8.230 nan 0.000 0.421 94 A N 4.106 126.838 122.820 -0.147 0.000 2.601 94 A HA 0.831 5.151 4.320 -0.000 0.000 0.291 94 A C -2.931 174.657 177.584 0.007 0.000 1.075 94 A CA -1.223 50.836 52.037 0.037 0.000 0.671 94 A CB 1.403 20.534 19.000 0.220 0.000 1.277 94 A HN 0.392 nan 8.150 nan 0.000 0.417 95 P HA 0.095 nan 4.420 nan 0.000 0.261 95 P C -2.094 175.216 177.300 0.017 0.000 1.173 95 P CA -0.276 62.854 63.100 0.050 0.000 0.760 95 P CB 0.188 31.930 31.700 0.069 0.000 0.783 96 P HA -0.236 nan 4.420 nan 0.000 0.217 96 P C 1.024 178.306 177.300 -0.031 0.000 1.162 96 P CA 1.896 64.974 63.100 -0.036 0.000 0.901 96 P CB -0.240 31.439 31.700 -0.035 0.000 0.793 97 D N -0.965 119.426 120.400 -0.016 0.000 2.336 97 D HA -0.030 4.610 4.640 -0.000 0.000 0.229 97 D C -0.014 176.292 176.300 0.009 0.000 1.061 97 D CA 0.142 54.136 54.000 -0.011 0.000 0.875 97 D CB -0.643 40.148 40.800 -0.015 0.000 0.904 97 D HN 0.196 nan 8.370 nan 0.000 0.525 98 S N 1.651 117.367 115.700 0.028 0.000 2.558 98 S HA 0.200 4.670 4.470 -0.000 0.000 0.288 98 S C -1.929 172.692 174.600 0.034 0.000 1.318 98 S CA -0.977 57.251 58.200 0.047 0.000 1.056 98 S CB 0.894 64.143 63.200 0.081 0.000 0.853 98 S HN 0.105 nan 8.310 nan 0.000 0.505 99 P HA 0.294 nan 4.420 nan 0.000 0.278 99 P C -0.556 176.745 177.300 0.002 0.000 1.258 99 P CA -0.954 62.155 63.100 0.016 0.000 0.811 99 P CB 0.579 32.289 31.700 0.016 0.000 1.063 100 L N 1.707 122.929 121.223 -0.002 0.000 2.500 100 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 100 L C 0.798 177.651 176.870 -0.029 0.000 1.149 100 L CA 0.372 55.200 54.840 -0.019 0.000 0.897 100 L CB -0.455 41.602 42.059 -0.004 0.000 1.178 100 L HN 0.257 nan 8.230 nan 0.000 0.473 101 R N 3.251 123.714 120.500 -0.062 0.000 2.562 101 R HA 0.434 4.774 4.340 -0.000 0.000 0.217 101 R C -0.269 176.001 176.300 -0.050 0.000 1.234 101 R CA -0.523 55.545 56.100 -0.053 0.000 1.027 101 R CB 0.077 30.323 30.300 -0.091 0.000 1.525 101 R HN 0.719 nan 8.270 nan 0.000 0.527 102 R N -0.046 120.423 120.500 -0.051 0.000 2.438 102 R HA 0.433 4.773 4.340 -0.000 0.000 0.287 102 R C -0.403 175.905 176.300 0.012 0.000 1.077 102 R CA 0.093 56.160 56.100 -0.055 0.000 1.034 102 R CB 0.727 30.919 30.300 -0.179 0.000 0.993 102 R HN 0.622 nan 8.270 nan 0.000 0.459 103 A N 3.001 125.840 122.820 0.032 0.000 2.829 103 A HA 0.715 5.035 4.320 -0.000 0.000 0.248 103 A C 0.830 178.496 177.584 0.137 0.000 1.654 103 A CA 0.141 52.218 52.037 0.065 0.000 0.860 103 A CB -0.559 18.475 19.000 0.057 0.000 1.696 103 A HN 1.039 nan 8.150 nan 0.000 0.576 104 G N -1.430 107.440 108.800 0.117 0.000 2.536 104 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.280 104 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.280 104 G C 1.172 176.025 174.900 -0.080 0.000 1.152 104 G CA 0.781 45.963 45.100 0.136 0.000 0.970 104 G HN 1.954 nan 8.290 nan 0.000 0.549 105 G N -0.918 107.803 108.800 -0.132 0.000 2.920 105 G HA2 0.339 4.298 3.960 -0.000 0.000 0.208 105 G HA3 0.339 4.298 3.960 -0.000 0.000 0.208 105 G C 1.044 175.377 174.900 -0.945 0.000 1.159 105 G CA 1.344 46.131 45.100 -0.522 0.000 0.784 105 G HN 0.597 nan 8.290 nan 0.000 0.535 106 Y N -1.124 118.944 120.300 -0.387 0.000 2.457 106 Y HA 0.328 4.878 4.550 -0.000 0.000 0.263 106 Y C 1.234 177.026 175.900 -0.180 0.000 1.164 106 Y CA -1.447 56.489 58.100 -0.274 0.000 1.274 106 Y CB -0.441 37.913 38.460 -0.176 0.000 1.097 106 Y HN 0.188 nan 8.280 nan 0.000 0.523 107 F N -0.723 119.216 119.950 -0.019 0.000 2.993 107 F HA -0.398 4.129 4.527 -0.000 0.000 0.323 107 F C 1.851 177.520 175.800 -0.219 0.000 0.708 107 F CA 1.214 59.134 58.000 -0.132 0.000 1.007 107 F CB -1.560 37.328 39.000 -0.187 0.000 1.432 107 F HN 0.222 nan 8.300 nan 0.000 0.336 108 G N -1.639 107.124 108.800 -0.061 0.000 2.194 108 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 108 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 108 G C 0.526 175.226 174.900 -0.335 0.000 0.987 108 G CA 0.161 45.167 45.100 -0.156 0.000 0.635 108 G HN 0.278 nan 8.290 nan 0.000 0.520 109 L N -0.810 120.090 121.223 -0.538 0.000 2.286 109 L HA 0.527 4.867 4.340 -0.000 0.000 0.203 109 L C 1.039 177.253 176.870 -1.093 0.000 1.068 109 L CA 0.871 55.116 54.840 -0.991 0.000 0.811 109 L CB -1.276 39.833 42.059 -1.583 0.000 0.989 109 L HN 0.208 nan 8.230 nan 0.000 0.467 110 F N -0.699 119.055 119.950 -0.326 0.000 2.538 110 F HA 0.427 4.954 4.527 -0.000 0.000 0.325 110 F C 1.516 177.240 175.800 -0.128 0.000 1.066 110 F CA -0.903 56.807 58.000 -0.482 0.000 0.946 110 F CB 0.345 38.995 39.000 -0.583 0.000 1.199 110 F HN -0.223 nan 8.300 nan 0.000 0.473 111 N N 0.270 119.086 118.700 0.192 0.000 2.376 111 N HA 0.025 4.764 4.740 -0.000 0.000 0.177 111 N C -0.416 175.038 175.510 -0.093 0.000 1.024 111 N CA 0.953 54.047 53.050 0.074 0.000 0.893 111 N CB -0.256 38.323 38.487 0.154 0.000 0.980 111 N HN 0.840 nan 8.380 nan 0.000 0.439 112 D N -3.981 116.444 120.400 0.042 0.000 3.435 112 D HA 0.027 4.667 4.640 -0.000 0.000 0.352 112 D C 0.386 176.689 176.300 0.005 0.000 1.460 112 D CA -0.222 53.776 54.000 -0.004 0.000 0.935 112 D CB -0.148 40.632 40.800 -0.033 0.000 1.468 112 D HN -0.079 nan 8.370 nan 0.000 0.573 113 T N -3.097 111.400 114.554 -0.094 0.000 3.113 113 T HA 0.050 4.400 4.350 -0.000 0.000 0.256 113 T C 0.712 175.314 174.700 -0.163 0.000 1.131 113 T CA 0.400 62.318 62.100 -0.305 0.000 1.074 113 T CB -0.245 68.498 68.868 -0.208 0.000 0.944 113 T HN 0.514 nan 8.240 nan 0.000 0.516 114 K N 0.670 121.040 120.400 -0.050 0.000 2.185 114 K HA 0.376 4.696 4.320 -0.000 0.000 0.271 114 K C -0.814 175.790 176.600 0.007 0.000 1.013 114 K CA -0.793 55.489 56.287 -0.008 0.000 0.943 114 K CB 0.590 33.107 32.500 0.028 0.000 0.998 114 K HN 0.189 nan 8.250 nan 0.000 0.468 115 c N 2.585 121.180 118.600 -0.009 0.000 2.405 115 c HA 0.453 5.023 4.570 -0.000 0.000 0.365 115 c C -0.373 173.739 174.090 0.037 0.000 1.233 115 c CA -0.448 55.886 56.329 0.007 0.000 2.230 115 c CB 0.344 42.835 42.510 -0.031 0.000 2.443 115 c HN 0.848 nan 8.230 nan 0.000 0.556 116 D N -0.104 120.339 120.400 0.073 0.000 2.931 116 D HA 0.165 4.805 4.640 -0.000 0.000 0.215 116 D C 0.744 177.022 176.300 -0.036 0.000 1.297 116 D CA -0.215 53.741 54.000 -0.074 0.000 0.892 116 D CB 1.679 42.290 40.800 -0.314 0.000 1.642 116 D HN 0.577 nan 8.370 nan 0.000 0.560 117 S N 1.501 117.186 115.700 -0.025 0.000 2.400 117 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 117 S C 1.819 176.425 174.600 0.009 0.000 1.025 117 S CA 1.432 59.641 58.200 0.015 0.000 0.993 117 S CB -0.122 63.082 63.200 0.006 0.000 0.808 117 S HN 0.345 nan 8.310 nan 0.000 0.478 118 S N 1.289 116.936 115.700 -0.088 0.000 2.380 118 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 118 S C 1.529 176.118 174.600 -0.019 0.000 1.043 118 S CA 1.740 59.879 58.200 -0.102 0.000 1.038 118 S CB -0.760 62.306 63.200 -0.222 0.000 0.872 118 S HN 0.651 nan 8.310 nan 0.000 0.456 119 Y N 1.356 121.719 120.300 0.104 0.000 2.139 119 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 119 Y C 1.482 177.462 175.900 0.134 0.000 1.179 119 Y CA 0.957 59.149 58.100 0.153 0.000 1.161 119 Y CB -0.956 37.686 38.460 0.303 0.000 0.970 119 Y HN 0.363 nan 8.280 nan 0.000 0.511 120 Q N 0.293 120.256 119.800 0.271 0.000 2.423 120 Q HA -0.195 4.145 4.340 -0.000 0.000 0.332 120 Q C -0.749 175.374 176.000 0.205 0.000 1.355 120 Q CA 0.862 56.780 55.803 0.192 0.000 0.947 120 Q CB -2.221 26.606 28.738 0.149 0.000 1.189 120 Q HN 0.304 nan 8.270 nan 0.000 0.418 121 T N -0.137 114.575 114.554 0.264 0.000 2.841 121 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 121 T C -0.214 174.625 174.700 0.232 0.000 0.991 121 T CA -0.607 61.639 62.100 0.244 0.000 0.966 121 T CB 2.055 71.063 68.868 0.232 0.000 0.962 121 T HN 0.073 nan 8.240 nan 0.000 0.438 122 V N 2.591 122.606 119.914 0.168 0.000 2.378 122 V HA 0.841 4.961 4.120 -0.000 0.000 0.288 122 V C -0.030 176.159 176.094 0.159 0.000 1.016 122 V CA -0.640 61.748 62.300 0.148 0.000 0.840 122 V CB 1.036 32.921 31.823 0.103 0.000 0.994 122 V HN 1.132 nan 8.190 nan 0.000 0.431 123 A N 4.269 127.189 122.820 0.166 0.000 2.469 123 A HA 0.933 5.253 4.320 -0.000 0.000 0.299 123 A C -1.126 176.520 177.584 0.102 0.000 1.098 123 A CA -0.651 51.470 52.037 0.141 0.000 0.737 123 A CB 2.326 21.371 19.000 0.075 0.000 1.312 123 A HN 0.610 nan 8.150 nan 0.000 0.414 124 V N 2.608 122.584 119.914 0.103 0.000 2.340 124 V HA 0.263 4.383 4.120 -0.000 0.000 0.277 124 V C -0.145 175.765 176.094 -0.306 0.000 1.017 124 V CA -0.407 61.862 62.300 -0.053 0.000 0.820 124 V CB 0.723 32.597 31.823 0.085 0.000 1.028 124 V HN 1.021 nan 8.190 nan 0.000 0.436 125 E N 3.633 123.572 120.200 -0.436 0.000 2.349 125 E HA 0.543 4.893 4.350 -0.000 0.000 0.265 125 E C -1.256 174.823 176.600 -0.870 0.000 1.064 125 E CA -0.505 55.538 56.400 -0.594 0.000 0.886 125 E CB 0.992 30.335 29.700 -0.596 0.000 1.036 125 E HN 0.412 nan 8.360 nan 0.000 0.413 126 F N 1.107 120.824 119.950 -0.388 0.000 2.550 126 F HA 0.203 4.730 4.527 -0.000 0.000 0.348 126 F C -0.225 175.539 175.800 -0.061 0.000 1.219 126 F CA -0.991 56.746 58.000 -0.439 0.000 1.203 126 F CB 0.831 39.402 39.000 -0.715 0.000 1.436 126 F HN 0.425 nan 8.300 nan 0.000 0.541 127 D N 1.333 121.768 120.400 0.059 0.000 2.371 127 D HA 0.040 4.680 4.640 -0.000 0.000 0.256 127 D C 1.350 177.882 176.300 0.387 0.000 1.193 127 D CA 0.392 54.515 54.000 0.206 0.000 0.881 127 D CB 1.489 42.173 40.800 -0.194 0.000 1.143 127 D HN 0.551 nan 8.370 nan 0.000 0.473 128 T N 1.297 116.107 114.554 0.427 0.000 3.009 128 T HA 0.086 4.436 4.350 -0.000 0.000 0.258 128 T C 1.040 175.855 174.700 0.192 0.000 1.063 128 T CA 0.044 62.332 62.100 0.313 0.000 1.139 128 T CB 0.337 69.436 68.868 0.386 0.000 0.890 128 T HN 0.227 nan 8.240 nan 0.000 0.471 129 I N 1.402 122.068 120.570 0.161 0.000 2.474 129 I HA 0.712 4.882 4.170 -0.000 0.000 0.294 129 I C 0.476 176.618 176.117 0.042 0.000 1.005 129 I CA -0.608 60.739 61.300 0.078 0.000 1.113 129 I CB 1.775 39.794 38.000 0.031 0.000 1.289 129 I HN 0.324 nan 8.210 nan 0.000 0.436 130 G N 3.174 111.977 108.800 0.005 0.000 3.175 130 G HA2 0.578 4.538 3.960 -0.000 0.000 0.255 130 G HA3 0.578 4.538 3.960 -0.000 0.000 0.255 130 G C -0.959 173.813 174.900 -0.214 0.000 1.352 130 G CA -0.484 44.561 45.100 -0.091 0.000 1.037 130 G HN 0.642 nan 8.290 nan 0.000 0.556 131 S N 0.469 116.006 115.700 -0.272 0.000 2.572 131 S HA 0.298 4.767 4.470 -0.000 0.000 0.279 131 S C -1.340 173.183 174.600 -0.128 0.000 1.341 131 S CA -0.571 57.499 58.200 -0.218 0.000 1.043 131 S CB 1.734 64.815 63.200 -0.199 0.000 0.887 131 S HN 0.487 nan 8.310 nan 0.000 0.516 132 P HA 0.041 nan 4.420 nan 0.000 0.241 132 P C 1.284 178.521 177.300 -0.105 0.000 1.191 132 P CA 0.162 63.214 63.100 -0.079 0.000 0.771 132 P CB -0.185 31.490 31.700 -0.041 0.000 0.929 133 V N 0.381 120.217 119.914 -0.129 0.000 2.332 133 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 133 V C 0.949 176.872 176.094 -0.284 0.000 1.055 133 V CA 1.612 63.822 62.300 -0.150 0.000 1.038 133 V CB -1.267 30.487 31.823 -0.115 0.000 0.651 133 V HN 0.272 nan 8.190 nan 0.000 0.450 134 N N -0.284 118.136 118.700 -0.466 0.000 2.531 134 N HA 0.348 5.088 4.740 -0.000 0.000 0.268 134 N C 0.510 175.474 175.510 -0.909 0.000 1.023 134 N CA -0.359 52.078 53.050 -1.022 0.000 0.896 134 N CB 1.391 39.076 38.487 -1.336 0.000 1.233 134 N HN 0.344 nan 8.380 nan 0.000 0.512 135 F N 1.345 120.909 119.950 -0.644 0.000 2.161 135 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 135 F C 1.715 177.367 175.800 -0.246 0.000 1.089 135 F CA 0.599 58.415 58.000 -0.306 0.000 1.282 135 F CB -0.342 38.612 39.000 -0.077 0.000 1.010 135 F HN 0.568 nan 8.300 nan 0.000 0.485 136 W N 1.575 122.551 121.300 -0.539 0.000 2.825 136 W HA 0.222 4.882 4.660 -0.000 0.000 0.243 136 W C -0.044 176.343 176.519 -0.220 0.000 1.293 136 W CA -0.275 56.866 57.345 -0.340 0.000 1.403 136 W CB -0.899 28.235 29.460 -0.543 0.000 1.134 136 W HN -0.087 nan 8.180 nan 0.000 0.666 137 D N 1.084 121.111 120.400 -0.623 0.000 2.332 137 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 137 D C -2.090 173.927 176.300 -0.472 0.000 1.050 137 D CA -1.485 52.224 54.000 -0.485 0.000 0.970 137 D CB 1.306 41.818 40.800 -0.479 0.000 1.141 137 D HN -0.323 nan 8.370 nan 0.000 0.485 138 P HA 0.093 nan 4.420 nan 0.000 0.275 138 P C 0.615 177.447 177.300 -0.780 0.000 1.270 138 P CA -0.180 62.455 63.100 -0.774 0.000 0.791 138 P CB 0.396 31.414 31.700 -1.137 0.000 1.089 139 G N -0.391 107.919 108.800 -0.816 0.000 3.332 139 G HA2 0.363 4.323 3.960 -0.000 0.000 0.242 139 G HA3 0.363 4.323 3.960 -0.000 0.000 0.242 139 G C -0.560 174.235 174.900 -0.175 0.000 1.276 139 G CA 0.038 44.911 45.100 -0.378 0.000 0.988 139 G HN 0.457 nan 8.290 nan 0.000 0.517 140 F N -3.700 116.280 119.950 0.051 0.000 2.769 140 F HA 0.536 5.063 4.527 -0.000 0.000 0.313 140 F C -2.861 173.098 175.800 0.265 0.000 1.146 140 F CA -2.767 55.299 58.000 0.109 0.000 0.934 140 F CB 0.548 39.606 39.000 0.097 0.000 1.283 140 F HN -0.226 nan 8.300 nan 0.000 0.443 141 P HA 0.165 nan 4.420 nan 0.000 0.269 141 P C -1.047 176.686 177.300 0.722 0.000 1.217 141 P CA 0.648 64.017 63.100 0.448 0.000 0.783 141 P CB 0.566 32.352 31.700 0.144 0.000 0.898 142 H N -0.062 119.367 119.070 0.598 0.000 2.932 142 H HA 0.555 5.111 4.556 -0.000 0.000 0.307 142 H C -0.712 174.815 175.328 0.331 0.000 1.391 142 H CA -1.060 55.311 56.048 0.538 0.000 1.130 142 H CB 0.576 30.575 29.762 0.396 0.000 1.836 142 H HN 0.404 nan 8.280 nan 0.000 0.522 143 I N -0.939 119.716 120.570 0.141 0.000 2.530 143 I HA 0.901 5.071 4.170 -0.000 0.000 0.297 143 I C -0.240 175.831 176.117 -0.078 0.000 1.011 143 I CA -0.749 60.420 61.300 -0.220 0.000 1.107 143 I CB 2.148 39.934 38.000 -0.356 0.000 1.285 143 I HN 0.869 nan 8.210 nan 0.000 0.436 144 G N 5.187 113.876 108.800 -0.185 0.000 2.623 144 G HA2 0.560 4.519 3.960 -0.000 0.000 0.290 144 G HA3 0.560 4.519 3.960 -0.000 0.000 0.290 144 G C -1.516 173.338 174.900 -0.076 0.000 1.437 144 G CA -0.905 44.165 45.100 -0.049 0.000 0.798 144 G HN 0.651 nan 8.290 nan 0.000 0.488 145 I N 1.529 122.093 120.570 -0.010 0.000 2.315 145 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 145 I C -0.921 175.213 176.117 0.029 0.000 1.006 145 I CA -0.606 60.704 61.300 0.017 0.000 1.265 145 I CB 1.439 39.463 38.000 0.039 0.000 1.387 145 I HN 0.194 nan 8.210 nan 0.000 0.475 146 D N 6.727 127.154 120.400 0.045 0.000 2.256 146 D HA 0.356 4.996 4.640 -0.000 0.000 0.240 146 D C -0.506 175.833 176.300 0.064 0.000 1.062 146 D CA -0.219 53.801 54.000 0.034 0.000 0.832 146 D CB 2.473 43.325 40.800 0.086 0.000 1.135 146 D HN 0.044 nan 8.370 nan 0.000 0.484 147 V N 3.737 123.655 119.914 0.006 0.000 2.305 147 V HA 0.202 4.322 4.120 -0.000 0.000 0.275 147 V C 0.064 176.157 176.094 -0.002 0.000 1.020 147 V CA -0.880 61.444 62.300 0.040 0.000 0.811 147 V CB 0.293 32.134 31.823 0.030 0.000 1.031 147 V HN 0.547 nan 8.190 nan 0.000 0.439 148 N N 1.462 120.199 118.700 0.063 0.000 2.741 148 N HA -0.191 4.548 4.740 -0.000 0.000 0.250 148 N C -0.394 174.953 175.510 -0.271 0.000 1.115 148 N CA 1.125 54.230 53.050 0.091 0.000 0.724 148 N CB -1.167 37.420 38.487 0.167 0.000 1.090 148 N HN 0.667 nan 8.380 nan 0.000 0.558 149 c N -1.437 116.633 118.600 -0.882 0.000 3.181 149 c HA 0.318 4.888 4.570 -0.000 0.000 0.362 149 c C 1.752 175.109 174.090 -1.222 0.000 1.125 149 c CA -0.597 55.158 56.329 -0.956 0.000 1.265 149 c CB 1.578 43.849 42.510 -0.398 0.000 1.632 149 c HN 0.148 nan 8.230 nan 0.000 0.525 150 V N 2.829 122.115 119.914 -1.046 0.000 2.490 150 V HA -0.047 4.073 4.120 -0.000 0.000 0.250 150 V C 1.205 177.089 176.094 -0.350 0.000 1.061 150 V CA 1.746 63.709 62.300 -0.563 0.000 1.064 150 V CB -0.269 31.148 31.823 -0.677 0.000 0.670 150 V HN 0.830 nan 8.190 nan 0.000 0.461 151 K N 1.951 122.118 120.400 -0.389 0.000 2.382 151 K HA 0.143 4.463 4.320 -0.000 0.000 0.286 151 K C 0.445 177.003 176.600 -0.071 0.000 1.062 151 K CA -0.058 56.160 56.287 -0.115 0.000 1.000 151 K CB 0.425 32.864 32.500 -0.101 0.000 0.954 151 K HN 0.364 nan 8.250 nan 0.000 0.470 152 S N 2.286 118.006 115.700 0.034 0.000 2.584 152 S HA 0.006 4.476 4.470 -0.000 0.000 0.270 152 S C 1.452 176.057 174.600 0.009 0.000 1.346 152 S CA -0.585 57.632 58.200 0.028 0.000 1.018 152 S CB 0.327 63.581 63.200 0.090 0.000 0.899 152 S HN 0.621 nan 8.310 nan 0.000 0.542 153 I N -1.100 119.474 120.570 0.007 0.000 3.603 153 I HA 0.360 4.530 4.170 -0.000 0.000 0.297 153 I C 0.451 176.581 176.117 0.021 0.000 1.269 153 I CA 0.361 61.666 61.300 0.008 0.000 1.361 153 I CB -0.258 37.746 38.000 0.007 0.000 1.063 153 I HN 0.346 nan 8.210 nan 0.000 0.448 154 N N 0.804 119.523 118.700 0.031 0.000 2.484 154 N HA 0.773 5.513 4.740 -0.000 0.000 0.269 154 N C -1.722 173.826 175.510 0.062 0.000 1.237 154 N CA 0.057 53.132 53.050 0.041 0.000 0.838 154 N CB 2.405 40.914 38.487 0.037 0.000 1.593 154 N HN 0.297 nan 8.380 nan 0.000 0.485 155 A N 0.974 123.845 122.820 0.084 0.000 2.593 155 A HA 0.766 5.086 4.320 -0.000 0.000 0.290 155 A C -1.555 176.144 177.584 0.191 0.000 1.126 155 A CA -0.382 51.743 52.037 0.147 0.000 0.695 155 A CB 1.697 20.766 19.000 0.116 0.000 1.290 155 A HN 0.620 nan 8.150 nan 0.000 0.414 156 E N 0.249 120.621 120.200 0.287 0.000 2.335 156 E HA 0.417 4.767 4.350 -0.000 0.000 0.280 156 E C -0.913 175.933 176.600 0.410 0.000 0.918 156 E CA -0.662 55.907 56.400 0.282 0.000 0.765 156 E CB 1.296 31.090 29.700 0.157 0.000 1.218 156 E HN 0.516 nan 8.360 nan 0.000 0.425 157 R N 3.238 123.898 120.500 0.266 0.000 2.561 157 R HA -0.038 4.302 4.340 -0.000 0.000 0.347 157 R C -1.115 175.362 176.300 0.294 0.000 0.916 157 R CA 0.249 56.386 56.100 0.062 0.000 1.063 157 R CB -0.260 29.808 30.300 -0.387 0.000 0.916 157 R HN 0.473 nan 8.270 nan 0.000 0.410 158 W N 6.607 128.040 121.300 0.220 0.000 2.318 158 W HA 0.270 4.930 4.660 0.000 0.000 0.315 158 W C -0.677 175.975 176.519 0.222 0.000 1.033 158 W CA -1.405 56.073 57.345 0.222 0.000 1.275 158 W CB 0.674 30.282 29.460 0.247 0.000 1.250 158 W HN 0.382 nan 8.180 nan 0.000 0.421 159 N N 6.585 125.374 118.700 0.148 0.000 2.895 159 N HA -0.018 4.722 4.740 -0.000 0.000 0.277 159 N C -0.026 175.284 175.510 -0.334 0.000 1.185 159 N CA 0.016 53.026 53.050 -0.067 0.000 1.106 159 N CB 0.381 38.894 38.487 0.044 0.000 1.422 159 N HN 0.464 nan 8.380 nan 0.000 0.521 160 K N 1.065 120.933 120.400 -0.887 0.000 2.484 160 K HA 0.123 4.443 4.320 -0.000 0.000 0.280 160 K C -0.093 176.320 176.600 -0.311 0.000 1.013 160 K CA 0.115 55.755 56.287 -1.079 0.000 1.029 160 K CB 1.061 32.765 32.500 -1.327 0.000 0.902 160 K HN 0.230 nan 8.250 nan 0.000 0.481 161 R N 2.070 122.488 120.500 -0.136 0.000 2.873 161 R HA 0.433 4.773 4.340 -0.000 0.000 0.264 161 R C -1.087 175.225 176.300 0.020 0.000 1.026 161 R CA -0.935 55.124 56.100 -0.068 0.000 1.002 161 R CB 1.166 31.266 30.300 -0.334 0.000 1.174 161 R HN 0.551 nan 8.270 nan 0.000 0.488 162 Y N -0.790 119.507 120.300 -0.005 0.000 2.512 162 Y HA 0.613 5.163 4.550 -0.000 0.000 0.348 162 Y C 0.421 176.356 175.900 0.057 0.000 0.990 162 Y CA -0.225 57.907 58.100 0.053 0.000 1.033 162 Y CB 2.839 41.314 38.460 0.024 0.000 1.259 162 Y HN 0.861 nan 8.280 nan 0.000 0.461 163 G N 0.932 109.888 108.800 0.259 0.000 2.484 163 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.685 163 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.685 163 G C -0.273 174.721 174.900 0.157 0.000 1.294 163 G CA -0.638 44.577 45.100 0.192 0.000 0.879 163 G HN 0.759 nan 8.290 nan 0.000 0.646 164 L N 0.776 122.009 121.223 0.016 0.000 2.093 164 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 164 L C 2.881 179.655 176.870 -0.160 0.000 1.085 164 L CA 1.896 56.578 54.840 -0.263 0.000 0.755 164 L CB -0.177 41.667 42.059 -0.359 0.000 0.904 164 L HN 0.815 nan 8.230 nan 0.000 0.435 165 N N -0.746 117.911 118.700 -0.072 0.000 2.459 165 N HA -0.179 4.561 4.740 -0.000 0.000 0.181 165 N C 0.389 175.885 175.510 -0.022 0.000 1.046 165 N CA 0.855 53.875 53.050 -0.050 0.000 0.904 165 N CB -0.597 37.869 38.487 -0.035 0.000 0.964 165 N HN 0.415 nan 8.380 nan 0.000 0.444 166 N N 0.850 119.550 118.700 0.000 0.000 2.451 166 N HA 0.091 4.831 4.740 -0.000 0.000 0.264 166 N C -0.483 175.102 175.510 0.124 0.000 1.167 166 N CA -0.280 52.784 53.050 0.023 0.000 0.898 166 N CB 1.141 39.602 38.487 -0.043 0.000 1.176 166 N HN 0.025 nan 8.380 nan 0.000 0.507 167 V N 1.105 121.051 119.914 0.054 0.000 2.617 167 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 167 V C 0.124 176.184 176.094 -0.057 0.000 1.040 167 V CA -0.275 62.014 62.300 -0.017 0.000 1.149 167 V CB -0.045 31.757 31.823 -0.034 0.000 0.914 167 V HN 0.316 nan 8.190 nan 0.000 0.487 168 A N 5.592 128.182 122.820 -0.384 0.000 2.288 168 A HA 0.562 4.882 4.320 -0.000 0.000 0.320 168 A C -0.016 177.304 177.584 -0.440 0.000 1.217 168 A CA -0.727 50.971 52.037 -0.565 0.000 0.840 168 A CB 0.236 18.643 19.000 -0.989 0.000 1.179 168 A HN 0.963 nan 8.150 nan 0.000 0.504 169 N N 1.352 119.876 118.700 -0.292 0.000 2.414 169 N HA 0.439 5.179 4.740 -0.000 0.000 0.256 169 N C -0.739 174.607 175.510 -0.274 0.000 1.029 169 N CA -0.360 52.560 53.050 -0.216 0.000 0.948 169 N CB 1.507 39.922 38.487 -0.119 0.000 1.102 169 N HN 0.394 nan 8.380 nan 0.000 0.496 170 V N 1.653 121.318 119.914 -0.415 0.000 2.732 170 V HA 0.470 4.590 4.120 -0.000 0.000 0.310 170 V C -0.002 175.892 176.094 -0.333 0.000 1.053 170 V CA -0.586 61.414 62.300 -0.501 0.000 0.957 170 V CB 1.848 33.012 31.823 -1.098 0.000 1.018 170 V HN 0.697 nan 8.190 nan 0.000 0.452 171 E N 2.352 122.457 120.200 -0.158 0.000 2.335 171 E HA 0.600 4.950 4.350 -0.000 0.000 0.280 171 E C -2.028 174.585 176.600 0.022 0.000 0.918 171 E CA -0.579 55.803 56.400 -0.031 0.000 0.765 171 E CB 2.095 31.784 29.700 -0.018 0.000 1.218 171 E HN 0.642 nan 8.360 nan 0.000 0.425 172 I N 5.634 126.240 120.570 0.059 0.000 2.468 172 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 172 I C -0.673 175.446 176.117 0.003 0.000 1.039 172 I CA -0.587 60.758 61.300 0.075 0.000 1.074 172 I CB 1.532 39.633 38.000 0.167 0.000 1.228 172 I HN 0.457 nan 8.210 nan 0.000 0.436 173 I N 6.279 126.817 120.570 -0.054 0.000 2.362 173 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 173 I C -1.162 174.820 176.117 -0.225 0.000 0.994 173 I CA -0.824 60.388 61.300 -0.148 0.000 1.158 173 I CB 1.561 39.492 38.000 -0.115 0.000 1.315 173 I HN 0.465 nan 8.210 nan 0.000 0.451 174 Y N 6.493 126.450 120.300 -0.571 0.000 2.328 174 Y HA 0.369 4.919 4.550 -0.000 0.000 0.337 174 Y C -0.359 175.306 175.900 -0.391 0.000 0.966 174 Y CA -0.691 57.056 58.100 -0.587 0.000 1.136 174 Y CB 1.265 39.062 38.460 -1.105 0.000 1.170 174 Y HN 0.525 nan 8.280 nan 0.000 0.470 175 E N 4.581 124.183 120.200 -0.997 0.000 2.113 175 E HA 0.513 4.863 4.350 -0.000 0.000 0.273 175 E C -0.067 175.989 176.600 -0.906 0.000 0.924 175 E CA -0.080 55.906 56.400 -0.691 0.000 0.764 175 E CB 1.391 30.850 29.700 -0.402 0.000 1.104 175 E HN 0.933 nan 8.360 nan 0.000 0.406 176 A N 3.106 125.622 122.820 -0.506 0.000 2.014 176 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 176 A C 1.989 179.504 177.584 -0.115 0.000 1.163 176 A CA 1.475 53.397 52.037 -0.191 0.000 0.652 176 A CB -0.316 18.730 19.000 0.077 0.000 0.808 176 A HN 0.662 nan 8.150 nan 0.000 0.449 177 S N 0.202 115.823 115.700 -0.131 0.000 2.402 177 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 177 S C 1.635 176.183 174.600 -0.087 0.000 1.021 177 S CA 1.460 59.613 58.200 -0.077 0.000 0.974 177 S CB -0.484 62.675 63.200 -0.068 0.000 0.800 177 S HN 0.926 nan 8.310 nan 0.000 0.484 178 S N 0.234 115.849 115.700 -0.143 0.000 2.629 178 S HA 0.383 4.853 4.470 -0.000 0.000 0.236 178 S C 0.444 174.969 174.600 -0.124 0.000 1.010 178 S CA -0.410 57.720 58.200 -0.117 0.000 0.981 178 S CB -0.325 62.804 63.200 -0.118 0.000 0.919 178 S HN 0.462 nan 8.310 nan 0.000 0.514 179 K N 0.489 120.791 120.400 -0.163 0.000 3.281 179 K HA -0.150 4.170 4.320 -0.000 0.000 0.308 179 K C -0.614 175.943 176.600 -0.070 0.000 1.218 179 K CA 1.345 57.593 56.287 -0.065 0.000 0.923 179 K CB -2.577 29.946 32.500 0.040 0.000 1.222 179 K HN 0.550 nan 8.250 nan 0.000 0.440 180 T N 1.568 115.991 114.554 -0.218 0.000 2.832 180 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 180 T C -0.184 174.420 174.700 -0.160 0.000 0.968 180 T CA -0.565 61.453 62.100 -0.136 0.000 1.107 180 T CB 1.256 70.048 68.868 -0.126 0.000 0.916 180 T HN 0.136 nan 8.240 nan 0.000 0.517 181 L N 3.946 125.184 121.223 0.026 0.000 2.333 181 L HA 0.614 4.954 4.340 -0.000 0.000 0.280 181 L C -0.303 176.582 176.870 0.026 0.000 1.004 181 L CA -0.040 54.855 54.840 0.091 0.000 0.820 181 L CB 1.566 43.758 42.059 0.221 0.000 1.247 181 L HN 0.663 nan 8.230 nan 0.000 0.416 182 T N 3.764 118.316 114.554 -0.003 0.000 2.887 182 T HA 0.916 5.266 4.350 -0.000 0.000 0.288 182 T C -0.891 173.820 174.700 0.018 0.000 1.021 182 T CA -0.492 61.605 62.100 -0.004 0.000 1.000 182 T CB 1.744 70.594 68.868 -0.030 0.000 1.034 182 T HN 0.827 nan 8.240 nan 0.000 0.467 183 A N 2.032 124.864 122.820 0.021 0.000 2.402 183 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 183 A C -0.359 177.242 177.584 0.027 0.000 1.051 183 A CA -0.900 51.164 52.037 0.044 0.000 0.716 183 A CB 1.152 20.175 19.000 0.039 0.000 1.223 183 A HN 0.901 nan 8.150 nan 0.000 0.425 184 S N 2.065 117.783 115.700 0.030 0.000 2.532 184 S HA 0.731 5.201 4.470 -0.000 0.000 0.299 184 S C -0.767 173.824 174.600 -0.015 0.000 1.105 184 S CA -0.606 57.598 58.200 0.006 0.000 1.018 184 S CB 1.351 64.544 63.200 -0.011 0.000 1.021 184 S HN 1.051 nan 8.310 nan 0.000 0.483 185 L N 2.794 124.001 121.223 -0.027 0.000 2.295 185 L HA 0.731 5.071 4.340 -0.000 0.000 0.285 185 L C -0.918 175.857 176.870 -0.158 0.000 1.035 185 L CA 0.125 54.890 54.840 -0.125 0.000 0.806 185 L CB 1.762 43.720 42.059 -0.168 0.000 1.214 185 L HN 0.882 nan 8.230 nan 0.000 0.426 186 T N 3.287 117.697 114.554 -0.241 0.000 2.921 186 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 186 T C -1.328 173.238 174.700 -0.223 0.000 1.013 186 T CA -0.196 61.809 62.100 -0.159 0.000 0.990 186 T CB 0.883 69.703 68.868 -0.079 0.000 1.023 186 T HN 0.234 nan 8.240 nan 0.000 0.447 187 Y N 4.468 124.783 120.300 0.024 0.000 2.717 187 Y HA 0.284 4.834 4.550 0.000 0.000 0.329 187 Y C -1.484 174.418 175.900 0.002 0.000 1.017 187 Y CA -2.592 55.516 58.100 0.012 0.000 1.275 187 Y CB 1.204 39.695 38.460 0.051 0.000 1.109 187 Y HN 0.452 nan 8.280 nan 0.000 0.511 188 P HA -0.168 nan 4.420 nan 0.000 0.231 188 P C 1.200 178.535 177.300 0.059 0.000 1.158 188 P CA 1.328 64.466 63.100 0.062 0.000 0.763 188 P CB 0.301 32.017 31.700 0.027 0.000 0.805 189 S N 1.504 117.250 115.700 0.076 0.000 2.348 189 S HA -0.152 4.318 4.470 -0.000 0.000 0.221 189 S C 1.287 175.907 174.600 0.034 0.000 1.033 189 S CA 1.591 59.815 58.200 0.039 0.000 1.010 189 S CB -1.111 62.102 63.200 0.022 0.000 0.891 189 S HN 0.214 nan 8.310 nan 0.000 0.442 190 D N -0.541 119.889 120.400 0.051 0.000 2.501 190 D HA 0.176 4.816 4.640 -0.000 0.000 0.224 190 D C 0.304 176.638 176.300 0.057 0.000 1.202 190 D CA -0.211 53.815 54.000 0.042 0.000 0.829 190 D CB -0.697 40.123 40.800 0.033 0.000 1.023 190 D HN 0.362 nan 8.370 nan 0.000 0.499 191 Q N -0.200 119.639 119.800 0.066 0.000 2.426 191 Q HA -0.164 4.176 4.340 -0.000 0.000 0.254 191 Q C -0.507 175.537 176.000 0.074 0.000 1.017 191 Q CA 1.013 56.851 55.803 0.059 0.000 1.083 191 Q CB -2.132 26.626 28.738 0.034 0.000 1.552 191 Q HN 0.335 nan 8.270 nan 0.000 0.532 192 T N 1.472 116.096 114.554 0.117 0.000 2.754 192 T HA 0.227 4.577 4.350 -0.000 0.000 0.282 192 T C 0.302 175.088 174.700 0.144 0.000 0.923 192 T CA 0.230 62.412 62.100 0.137 0.000 1.164 192 T CB 0.408 69.385 68.868 0.182 0.000 0.873 192 T HN 0.241 nan 8.240 nan 0.000 0.537 193 S N 3.861 119.615 115.700 0.090 0.000 2.648 193 S HA 0.886 5.356 4.470 -0.000 0.000 0.305 193 S C -0.099 174.541 174.600 0.068 0.000 1.094 193 S CA -1.091 57.145 58.200 0.059 0.000 0.983 193 S CB 1.590 64.804 63.200 0.024 0.000 1.101 193 S HN 0.778 nan 8.310 nan 0.000 0.514 194 I N -2.466 118.134 120.570 0.050 0.000 3.467 194 I HA 0.901 5.071 4.170 -0.000 0.000 0.314 194 I C -1.608 174.527 176.117 0.030 0.000 1.177 194 I CA -1.159 60.175 61.300 0.057 0.000 0.943 194 I CB 2.187 40.247 38.000 0.100 0.000 1.338 194 I HN 0.788 nan 8.210 nan 0.000 0.482 195 S N 1.000 116.718 115.700 0.031 0.000 2.482 195 S HA 0.302 4.772 4.470 -0.000 0.000 0.295 195 S C -1.073 173.537 174.600 0.018 0.000 1.038 195 S CA -0.679 57.531 58.200 0.016 0.000 0.968 195 S CB 0.446 63.651 63.200 0.009 0.000 1.182 195 S HN 0.936 nan 8.310 nan 0.000 0.441 196 V N 2.990 122.909 119.914 0.008 0.000 2.686 196 V HA 0.869 4.988 4.120 -0.000 0.000 0.295 196 V C -0.414 175.685 176.094 0.010 0.000 1.057 196 V CA 0.787 63.095 62.300 0.013 0.000 1.012 196 V CB 1.422 33.244 31.823 -0.002 0.000 1.006 196 V HN 1.142 nan 8.190 nan 0.000 0.477 197 T N 4.489 119.052 114.554 0.015 0.000 2.885 197 T HA 0.736 5.086 4.350 -0.000 0.000 0.322 197 T C -1.001 173.709 174.700 0.017 0.000 1.387 197 T CA -0.124 61.983 62.100 0.012 0.000 1.041 197 T CB 1.732 70.601 68.868 0.002 0.000 1.287 197 T HN 1.293 nan 8.240 nan 0.000 0.491 198 S N 0.550 116.262 115.700 0.019 0.000 2.688 198 S HA 0.588 5.058 4.470 -0.000 0.000 0.266 198 S C -1.733 172.886 174.600 0.032 0.000 1.061 198 S CA -1.169 57.045 58.200 0.023 0.000 0.844 198 S CB 0.147 63.364 63.200 0.029 0.000 1.103 198 S HN 1.267 nan 8.310 nan 0.000 0.471 199 I N 0.168 120.756 120.570 0.030 0.000 2.392 199 I HA 0.927 5.097 4.170 -0.000 0.000 0.295 199 I C -0.449 175.705 176.117 0.061 0.000 0.985 199 I CA -0.699 60.627 61.300 0.042 0.000 1.221 199 I CB 1.548 39.558 38.000 0.018 0.000 1.366 199 I HN 0.917 nan 8.210 nan 0.000 0.467 200 V N 4.833 124.809 119.914 0.103 0.000 2.888 200 V HA 0.539 4.659 4.120 -0.000 0.000 0.309 200 V C -1.667 174.483 176.094 0.093 0.000 1.114 200 V CA -0.430 61.921 62.300 0.084 0.000 0.940 200 V CB 2.149 34.023 31.823 0.086 0.000 1.021 200 V HN 0.946 nan 8.190 nan 0.000 0.426 201 D N 4.257 124.676 120.400 0.032 0.000 2.467 201 D HA 0.395 5.034 4.640 -0.000 0.000 0.220 201 D C 1.183 177.443 176.300 -0.066 0.000 1.103 201 D CA -0.264 53.735 54.000 -0.002 0.000 0.886 201 D CB 1.062 41.843 40.800 -0.032 0.000 1.025 201 D HN 0.557 nan 8.370 nan 0.000 0.514 202 L N 3.133 124.304 121.223 -0.086 0.000 2.127 202 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 202 L C 2.450 179.127 176.870 -0.321 0.000 1.089 202 L CA 0.806 55.547 54.840 -0.165 0.000 0.757 202 L CB -0.379 41.565 42.059 -0.192 0.000 0.899 202 L HN 0.475 nan 8.230 nan 0.000 0.434 203 K N 0.381 120.463 120.400 -0.530 0.000 2.211 203 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 203 K C 1.519 177.719 176.600 -0.667 0.000 1.050 203 K CA 1.132 56.746 56.287 -1.121 0.000 0.945 203 K CB 0.190 32.027 32.500 -1.106 0.000 0.732 203 K HN 0.258 nan 8.250 nan 0.000 0.451 204 E N 0.178 120.181 120.200 -0.329 0.000 2.489 204 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 204 E C 1.534 178.091 176.600 -0.073 0.000 1.057 204 E CA 0.266 56.568 56.400 -0.163 0.000 0.866 204 E CB 0.319 29.953 29.700 -0.110 0.000 0.916 204 E HN 0.431 nan 8.360 nan 0.000 0.500 205 I N -0.880 119.651 120.570 -0.065 0.000 3.739 205 I HA 0.059 4.229 4.170 -0.000 0.000 0.272 205 I C 0.749 176.911 176.117 0.076 0.000 1.167 205 I CA 0.063 61.373 61.300 0.017 0.000 1.386 205 I CB 0.355 38.368 38.000 0.022 0.000 1.490 205 I HN -0.135 nan 8.210 nan 0.000 0.452 206 L N 1.976 123.251 121.223 0.087 0.000 2.360 206 L HA 0.432 4.772 4.340 -0.000 0.000 0.271 206 L C -2.429 174.681 176.870 0.399 0.000 1.057 206 L CA -1.776 53.177 54.840 0.188 0.000 0.803 206 L CB 0.528 42.681 42.059 0.156 0.000 1.207 206 L HN -0.197 nan 8.230 nan 0.000 0.445 207 P HA 0.134 nan 4.420 nan 0.000 0.276 207 P C -0.046 177.336 177.300 0.136 0.000 1.252 207 P CA -0.480 62.786 63.100 0.276 0.000 0.802 207 P CB 0.594 32.383 31.700 0.148 0.000 1.035 208 E N -0.259 119.695 120.200 -0.411 0.000 2.160 208 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 208 E C -0.294 175.881 176.600 -0.708 0.000 0.991 208 E CA 1.335 57.072 56.400 -1.104 0.000 0.810 208 E CB -0.100 28.835 29.700 -1.276 0.000 0.742 208 E HN 0.485 nan 8.360 nan 0.000 0.466 209 W N 0.988 122.125 121.300 -0.273 0.000 2.411 209 W HA 0.338 4.997 4.660 -0.000 0.000 0.317 209 W C -0.183 176.283 176.519 -0.088 0.000 1.030 209 W CA -0.845 56.410 57.345 -0.150 0.000 1.239 209 W CB 1.124 30.533 29.460 -0.085 0.000 1.304 209 W HN -0.237 nan 8.180 nan 0.000 0.437 210 V N 0.190 120.178 119.914 0.124 0.000 3.182 210 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 210 V C -0.197 175.873 176.094 -0.040 0.000 1.221 210 V CA -1.377 60.934 62.300 0.019 0.000 1.060 210 V CB 1.551 33.346 31.823 -0.047 0.000 1.164 210 V HN 0.396 nan 8.190 nan 0.000 0.466 211 S N 0.413 116.013 115.700 -0.166 0.000 2.561 211 S HA 0.774 5.244 4.470 -0.000 0.000 0.303 211 S C -0.474 173.833 174.600 -0.489 0.000 1.110 211 S CA -0.283 57.767 58.200 -0.250 0.000 1.034 211 S CB 0.893 63.955 63.200 -0.231 0.000 1.010 211 S HN 1.980 nan 8.310 nan 0.000 0.482 212 V N 0.841 120.472 119.914 -0.471 0.000 2.904 212 V HA 1.033 5.153 4.120 -0.000 0.000 0.305 212 V C 0.689 176.434 176.094 -0.581 0.000 1.067 212 V CA 0.489 62.401 62.300 -0.647 0.000 1.044 212 V CB 0.525 32.019 31.823 -0.549 0.000 1.050 212 V HN 1.562 nan 8.190 nan 0.000 0.475 213 G N 1.749 109.955 108.800 -0.989 0.000 2.344 213 G HA2 0.476 4.436 3.960 -0.000 0.000 0.282 213 G HA3 0.476 4.436 3.960 -0.000 0.000 0.282 213 G C -1.693 172.527 174.900 -1.133 0.000 1.281 213 G CA -0.636 43.872 45.100 -0.986 0.000 0.877 213 G HN 0.881 nan 8.290 nan 0.000 0.494 214 F N 0.381 120.178 119.950 -0.256 0.000 2.613 214 F HA 0.774 5.301 4.527 -0.000 0.000 0.314 214 F C 0.485 176.309 175.800 0.039 0.000 1.075 214 F CA -0.543 57.382 58.000 -0.124 0.000 0.945 214 F CB 2.727 41.487 39.000 -0.401 0.000 1.310 214 F HN 0.692 nan 8.300 nan 0.000 0.467 215 S N -0.144 115.628 115.700 0.120 0.000 2.599 215 S HA 0.978 5.448 4.470 -0.000 0.000 0.294 215 S C -0.745 173.820 174.600 -0.058 0.000 1.094 215 S CA -0.872 57.308 58.200 -0.034 0.000 0.931 215 S CB 2.008 65.053 63.200 -0.259 0.000 1.093 215 S HN 1.132 nan 8.310 nan 0.000 0.488 216 G N -0.130 108.645 108.800 -0.041 0.000 2.701 216 G HA2 0.628 4.588 3.960 -0.000 0.000 0.300 216 G HA3 0.628 4.588 3.960 -0.000 0.000 0.300 216 G C -1.351 173.534 174.900 -0.025 0.000 1.410 216 G CA -0.544 44.510 45.100 -0.076 0.000 1.014 216 G HN 0.754 nan 8.290 nan 0.000 0.509 217 S N -0.547 115.107 115.700 -0.077 0.000 2.588 217 S HA 0.901 5.371 4.470 -0.000 0.000 0.275 217 S C -0.773 173.879 174.600 0.086 0.000 1.130 217 S CA -0.480 57.735 58.200 0.026 0.000 0.855 217 S CB 2.412 65.633 63.200 0.035 0.000 1.116 217 S HN 0.867 nan 8.310 nan 0.000 0.472 218 T N 1.336 115.983 114.554 0.155 0.000 2.853 218 T HA 0.570 4.920 4.350 -0.000 0.000 0.311 218 T C -2.148 172.690 174.700 0.229 0.000 1.307 218 T CA -0.356 61.879 62.100 0.224 0.000 1.019 218 T CB 1.064 70.086 68.868 0.257 0.000 1.264 218 T HN 0.524 nan 8.240 nan 0.000 0.497 219 Y N 2.461 122.809 120.300 0.081 0.000 2.487 219 Y HA 0.694 5.244 4.550 -0.000 0.000 0.337 219 Y C 0.290 176.220 175.900 0.050 0.000 1.076 219 Y CA -1.242 56.894 58.100 0.060 0.000 1.115 219 Y CB 1.159 39.652 38.460 0.055 0.000 1.235 219 Y HN 0.762 nan 8.280 nan 0.000 0.468 220 I N 4.409 124.517 120.570 -0.770 0.000 2.815 220 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 220 I C 1.142 177.051 176.117 -0.347 0.000 1.209 220 I CA 1.800 62.791 61.300 -0.516 0.000 1.431 220 I CB 0.246 37.918 38.000 -0.547 0.000 1.351 220 I HN 1.026 nan 8.210 nan 0.000 0.585 221 G N 6.124 114.829 108.800 -0.157 0.000 2.175 221 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.265 221 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.265 221 G C 0.755 175.645 174.900 -0.017 0.000 0.979 221 G CA 0.822 45.879 45.100 -0.072 0.000 0.663 221 G HN 0.754 nan 8.290 nan 0.000 0.533 222 R N -0.733 119.769 120.500 0.004 0.000 2.519 222 R HA 0.176 4.516 4.340 -0.000 0.000 0.375 222 R C 0.556 176.897 176.300 0.069 0.000 0.926 222 R CA -0.336 55.799 56.100 0.058 0.000 1.166 222 R CB 0.445 30.833 30.300 0.147 0.000 1.626 222 R HN 0.492 nan 8.270 nan 0.000 0.529 223 Q N 1.263 121.086 119.800 0.039 0.000 2.308 223 Q HA 0.189 4.529 4.340 -0.000 0.000 0.313 223 Q C -0.456 175.581 176.000 0.062 0.000 1.075 223 Q CA 0.554 56.392 55.803 0.057 0.000 0.995 223 Q CB 0.777 29.526 28.738 0.019 0.000 1.107 223 Q HN 0.236 nan 8.270 nan 0.000 0.380 224 A N 2.318 125.204 122.820 0.110 0.000 2.539 224 A HA 0.668 4.988 4.320 -0.000 0.000 0.296 224 A C -0.424 177.126 177.584 -0.056 0.000 1.073 224 A CA -0.756 51.318 52.037 0.061 0.000 0.700 224 A CB 1.660 20.773 19.000 0.189 0.000 1.296 224 A HN 0.655 nan 8.150 nan 0.000 0.405 225 T N -0.886 113.561 114.554 -0.179 0.000 2.929 225 T HA 0.754 5.104 4.350 -0.000 0.000 0.284 225 T C -0.581 173.790 174.700 -0.549 0.000 1.014 225 T CA -0.339 61.639 62.100 -0.203 0.000 1.051 225 T CB 0.840 69.634 68.868 -0.123 0.000 1.028 225 T HN 0.661 nan 8.240 nan 0.000 0.485 226 H N 0.293 119.309 119.070 -0.091 0.000 2.759 226 H HA 0.599 5.155 4.556 -0.000 0.000 0.354 226 H C -0.604 174.581 175.328 -0.239 0.000 1.074 226 H CA -0.789 55.179 56.048 -0.133 0.000 1.226 226 H CB 1.594 31.315 29.762 -0.068 0.000 1.648 226 H HN 0.824 nan 8.280 nan 0.000 0.529 227 E N 1.664 121.714 120.200 -0.250 0.000 2.352 227 E HA 0.403 4.753 4.350 -0.000 0.000 0.280 227 E C -1.331 175.150 176.600 -0.198 0.000 0.930 227 E CA -1.071 55.152 56.400 -0.295 0.000 0.765 227 E CB 2.546 32.031 29.700 -0.358 0.000 1.219 227 E HN 0.322 nan 8.360 nan 0.000 0.434 228 V N 4.039 123.790 119.914 -0.271 0.000 2.509 228 V HA 0.244 4.364 4.120 -0.000 0.000 0.284 228 V C 0.435 176.595 176.094 0.110 0.000 1.047 228 V CA -0.345 61.852 62.300 -0.171 0.000 0.952 228 V CB 0.852 32.242 31.823 -0.721 0.000 0.988 228 V HN 0.837 nan 8.190 nan 0.000 0.469 229 L N 4.839 126.261 121.223 0.331 0.000 2.253 229 L HA 0.327 4.667 4.340 -0.000 0.000 0.205 229 L C 0.515 177.723 176.870 0.565 0.000 1.078 229 L CA 0.447 55.544 54.840 0.430 0.000 0.805 229 L CB -0.201 42.056 42.059 0.330 0.000 0.963 229 L HN 0.919 nan 8.230 nan 0.000 0.459 230 N N -2.887 116.161 118.700 0.581 0.000 3.106 230 N HA 0.389 5.129 4.740 -0.000 0.000 0.253 230 N C -1.829 174.141 175.510 0.767 0.000 1.506 230 N CA -0.732 52.654 53.050 0.561 0.000 0.876 230 N CB 0.985 39.700 38.487 0.380 0.000 1.452 230 N HN -0.051 nan 8.380 nan 0.000 0.542 231 W N -0.046 121.572 121.300 0.530 0.000 3.818 231 W HA 0.533 5.193 4.660 0.000 0.000 0.283 231 W C -2.442 174.449 176.519 0.621 0.000 1.265 231 W CA -1.057 56.671 57.345 0.639 0.000 1.226 231 W CB 0.557 30.448 29.460 0.719 0.000 1.281 231 W HN 0.610 nan 8.180 nan 0.000 0.539 232 Y N 7.284 127.910 120.300 0.544 0.000 2.406 232 Y HA 0.732 5.282 4.550 -0.000 0.000 0.340 232 Y C -2.072 173.769 175.900 -0.099 0.000 0.975 232 Y CA -1.829 56.344 58.100 0.121 0.000 1.056 232 Y CB 1.397 39.929 38.460 0.121 0.000 1.210 232 Y HN 0.301 nan 8.280 nan 0.000 0.448 233 F N 3.936 122.971 119.950 -1.525 0.000 2.613 233 F HA 0.683 5.210 4.527 -0.000 0.000 0.310 233 F C -1.344 173.620 175.800 -1.393 0.000 1.085 233 F CA -0.344 56.795 58.000 -1.435 0.000 0.945 233 F CB 2.394 40.349 39.000 -1.740 0.000 1.298 233 F HN 0.538 nan 8.300 nan 0.000 0.455 234 T N 3.464 117.068 114.554 -1.583 0.000 3.798 234 T HA 0.436 4.786 4.350 -0.000 0.000 0.339 234 T C -1.523 172.749 174.700 -0.713 0.000 0.967 234 T CA -0.321 61.244 62.100 -0.891 0.000 1.046 234 T CB 0.516 69.051 68.868 -0.556 0.000 1.092 234 T HN 0.648 nan 8.240 nan 0.000 0.465 235 S N 2.612 118.087 115.700 -0.374 0.000 2.654 235 S HA 0.936 5.406 4.470 -0.000 0.000 0.283 235 S C -0.219 174.307 174.600 -0.123 0.000 1.180 235 S CA -0.564 57.535 58.200 -0.167 0.000 1.021 235 S CB 1.771 64.982 63.200 0.019 0.000 1.018 235 S HN 0.978 nan 8.310 nan 0.000 0.532 236 T N 0.149 114.612 114.554 -0.152 0.000 2.927 236 T HA 0.431 4.781 4.350 -0.000 0.000 0.350 236 T C -1.169 173.437 174.700 -0.156 0.000 1.746 236 T CA -0.481 61.568 62.100 -0.085 0.000 1.081 236 T CB 0.045 68.895 68.868 -0.030 0.000 1.551 236 T HN 0.337 nan 8.240 nan 0.000 0.489 237 F N 1.628 121.606 119.950 0.046 0.000 2.694 237 F HA 0.469 4.996 4.527 0.000 0.000 0.292 237 F C 1.047 176.866 175.800 0.032 0.000 1.121 237 F CA -0.355 57.677 58.000 0.053 0.000 1.352 237 F CB 0.560 39.591 39.000 0.052 0.000 1.107 237 F HN 0.437 nan 8.300 nan 0.000 0.597 238 I N 1.945 122.632 120.570 0.195 0.000 2.460 238 I HA -0.049 4.121 4.170 -0.000 0.000 0.297 238 I C 0.405 176.560 176.117 0.064 0.000 1.139 238 I CA -0.185 61.182 61.300 0.111 0.000 1.340 238 I CB -1.701 36.346 38.000 0.078 0.000 1.444 238 I HN 0.311 nan 8.210 nan 0.000 0.557 239 N N 4.780 123.516 118.700 0.060 0.000 2.745 239 N HA -0.239 4.501 4.740 -0.000 0.000 0.266 239 N C 0.532 176.047 175.510 0.008 0.000 0.953 239 N CA 1.008 54.076 53.050 0.030 0.000 0.854 239 N CB -0.680 37.820 38.487 0.022 0.000 0.927 239 N HN 0.957 nan 8.380 nan 0.000 0.568 240 T N 0.000 114.556 114.554 0.003 0.000 3.816 240 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 240 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 240 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658