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 2q3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIAEDITQL IGRTPLVRLR RVTDGAVADI VAKLEFFNPA NSVKDRIGVA DATA SEQUENCE MLQAAEQAGL IKPDTIILEP TSGNTGIALA MVCAARGYRC VLTMPETMSL DATA SEQUENCE ERRMLLRAYG AELILTPGAD GMSGAIAKAE ELAKTDQRYF VPQQFENPAN DATA SEQUENCE PAIHRVTTAE EVWRDTDGKV DIVVAGVGTG GTITGVAQVI KERKPSARFV DATA SEQUENCE AVEPAASPVL SGGQKGPHPI QGIGAGFVPP VLDQDLVDEI ITVGNEDALN DATA SEQUENCE VARRLAREEG LLVGISSGAA TVAALQVARR PENAGKLIVV VLPDFGERYL DATA SEQUENCE STPLFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 S N 4.442 120.144 115.700 0.004 0.000 3.170 2 S HA 0.607 5.077 4.470 -0.000 0.000 0.257 2 S C -0.282 174.321 174.600 0.006 0.000 1.284 2 S CA -0.224 57.979 58.200 0.005 0.000 0.973 2 S CB -0.222 62.981 63.200 0.006 0.000 1.330 2 S HN 0.497 nan 8.310 nan 0.000 0.493 3 I N 2.299 122.872 120.570 0.005 0.000 2.478 3 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 3 I C 0.166 176.286 176.117 0.004 0.000 1.042 3 I CA -0.825 60.478 61.300 0.005 0.000 1.067 3 I CB 1.719 39.721 38.000 0.003 0.000 1.233 3 I HN 0.444 nan 8.210 nan 0.000 0.431 4 A N 5.126 127.949 122.820 0.005 0.000 2.440 4 A HA 0.250 4.570 4.320 -0.000 0.000 0.251 4 A C 1.055 178.639 177.584 0.000 0.000 1.089 4 A CA -0.153 51.886 52.037 0.003 0.000 0.779 4 A CB 0.404 19.408 19.000 0.005 0.000 1.022 4 A HN 0.763 nan 8.150 nan 0.000 0.492 5 E N 0.781 120.979 120.200 -0.002 0.000 2.106 5 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 5 E C 0.060 176.656 176.600 -0.008 0.000 0.984 5 E CA 1.685 58.082 56.400 -0.005 0.000 0.806 5 E CB -0.079 29.617 29.700 -0.007 0.000 0.750 5 E HN 0.944 nan 8.360 nan 0.000 0.458 6 D N -2.607 117.788 120.400 -0.008 0.000 2.768 6 D HA 0.071 4.710 4.640 -0.000 0.000 0.327 6 D C 0.596 176.892 176.300 -0.006 0.000 1.302 6 D CA -0.735 53.258 54.000 -0.010 0.000 0.897 6 D CB 0.042 40.829 40.800 -0.022 0.000 1.420 6 D HN -0.264 nan 8.370 nan 0.000 0.494 7 I N 0.539 121.106 120.570 -0.005 0.000 2.614 7 I HA -0.111 4.059 4.170 -0.000 0.000 0.258 7 I C 2.052 178.167 176.117 -0.004 0.000 1.189 7 I CA 1.843 63.145 61.300 0.002 0.000 1.462 7 I CB -1.319 36.688 38.000 0.011 0.000 1.092 7 I HN 0.762 nan 8.210 nan 0.000 0.442 8 T N -2.498 112.048 114.554 -0.014 0.000 3.035 8 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 8 T C 1.476 176.171 174.700 -0.008 0.000 1.109 8 T CA 0.677 62.769 62.100 -0.015 0.000 1.119 8 T CB -0.291 68.565 68.868 -0.021 0.000 0.900 8 T HN 0.425 nan 8.240 nan 0.000 0.503 9 Q N 0.010 119.807 119.800 -0.005 0.000 2.365 9 Q HA 0.355 4.695 4.340 -0.000 0.000 0.203 9 Q C 1.290 177.293 176.000 0.005 0.000 0.929 9 Q CA 0.134 55.937 55.803 -0.001 0.000 0.948 9 Q CB 0.056 28.793 28.738 -0.001 0.000 1.043 9 Q HN 0.517 nan 8.270 nan 0.000 0.505 10 L N 0.970 122.197 121.223 0.008 0.000 2.808 10 L HA 0.263 4.603 4.340 -0.000 0.000 0.246 10 L C 0.386 177.269 176.870 0.022 0.000 1.153 10 L CA -0.339 54.512 54.840 0.017 0.000 0.956 10 L CB 0.376 42.448 42.059 0.021 0.000 1.270 10 L HN 0.210 nan 8.230 nan 0.000 0.528 11 I N -1.727 118.851 120.570 0.013 0.000 2.519 11 I HA 0.730 4.900 4.170 -0.000 0.000 0.287 11 I C 0.959 177.085 176.117 0.016 0.000 1.047 11 I CA 0.051 61.360 61.300 0.015 0.000 1.381 11 I CB 0.489 38.487 38.000 -0.002 0.000 1.417 11 I HN 0.109 nan 8.210 nan 0.000 0.540 12 G N 4.076 112.892 108.800 0.027 0.000 2.615 12 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.218 12 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.218 12 G C 0.136 175.048 174.900 0.020 0.000 1.339 12 G CA -0.195 44.919 45.100 0.023 0.000 0.884 12 G HN 1.106 nan 8.290 nan 0.000 0.559 13 R N -0.862 119.643 120.500 0.008 0.000 3.525 13 R HA -0.172 4.168 4.340 -0.000 0.000 0.276 13 R C 0.973 177.246 176.300 -0.043 0.000 1.116 13 R CA 1.379 57.473 56.100 -0.011 0.000 0.745 13 R CB -2.592 27.705 30.300 -0.006 0.000 1.185 13 R HN 1.616 nan 8.270 nan 0.000 0.454 14 T N -0.853 113.673 114.554 -0.047 0.000 2.913 14 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 14 T C -1.676 172.902 174.700 -0.204 0.000 1.029 14 T CA -1.435 60.594 62.100 -0.118 0.000 1.104 14 T CB 1.577 70.411 68.868 -0.057 0.000 0.964 14 T HN -0.024 nan 8.240 nan 0.000 0.532 15 P HA 0.383 nan 4.420 nan 0.000 0.282 15 P C -0.654 176.502 177.300 -0.241 0.000 1.249 15 P CA -0.743 62.141 63.100 -0.360 0.000 0.806 15 P CB 0.789 32.126 31.700 -0.605 0.000 0.984 16 L N 2.101 123.231 121.223 -0.157 0.000 2.334 16 L HA 0.571 4.910 4.340 -0.000 0.000 0.277 16 L C 0.445 177.263 176.870 -0.088 0.000 1.075 16 L CA -0.862 53.918 54.840 -0.099 0.000 0.804 16 L CB 1.558 43.576 42.059 -0.069 0.000 1.174 16 L HN 0.151 nan 8.230 nan 0.000 0.438 17 V N 3.775 123.659 119.914 -0.050 0.000 2.709 17 V HA 0.448 4.568 4.120 -0.000 0.000 0.308 17 V C -0.367 175.724 176.094 -0.005 0.000 1.062 17 V CA -0.738 61.549 62.300 -0.022 0.000 0.901 17 V CB 2.301 34.130 31.823 0.009 0.000 1.003 17 V HN 0.840 nan 8.190 nan 0.000 0.425 18 R N 5.616 126.114 120.500 -0.004 0.000 2.389 18 R HA 0.474 4.814 4.340 -0.000 0.000 0.295 18 R C -0.796 175.512 176.300 0.012 0.000 1.075 18 R CA -0.277 55.822 56.100 -0.002 0.000 1.005 18 R CB 0.550 30.846 30.300 -0.007 0.000 0.987 18 R HN 0.768 nan 8.270 nan 0.000 0.452 19 L N 5.744 126.974 121.223 0.012 0.000 2.349 19 L HA 0.264 4.604 4.340 -0.000 0.000 0.275 19 L C 1.166 178.044 176.870 0.013 0.000 1.115 19 L CA -0.046 54.805 54.840 0.019 0.000 0.820 19 L CB 1.254 43.324 42.059 0.019 0.000 1.135 19 L HN 0.839 nan 8.230 nan 0.000 0.445 20 R N 1.266 121.776 120.500 0.017 0.000 2.243 20 R HA 0.195 4.535 4.340 -0.000 0.000 0.193 20 R C 1.690 177.997 176.300 0.011 0.000 0.933 20 R CA 0.079 56.187 56.100 0.012 0.000 1.105 20 R CB 0.454 30.763 30.300 0.015 0.000 1.169 20 R HN 0.531 nan 8.270 nan 0.000 0.599 21 R N 0.112 120.621 120.500 0.015 0.000 2.221 21 R HA 0.212 4.552 4.340 -0.000 0.000 0.195 21 R C 0.365 176.671 176.300 0.011 0.000 0.956 21 R CA 0.235 56.342 56.100 0.013 0.000 1.064 21 R CB 0.819 31.128 30.300 0.015 0.000 1.049 21 R HN -0.105 nan 8.270 nan 0.000 0.534 22 V N 2.799 122.721 119.914 0.013 0.000 2.008 22 V HA 0.056 4.176 4.120 -0.000 0.000 0.262 22 V C 0.464 176.562 176.094 0.006 0.000 1.580 22 V CA 0.703 63.009 62.300 0.010 0.000 1.515 22 V CB -0.104 31.728 31.823 0.014 0.000 1.474 22 V HN 0.388 nan 8.190 nan 0.000 0.504 23 T N -3.239 111.317 114.554 0.003 0.000 3.475 23 T HA 0.163 4.513 4.350 -0.000 0.000 0.310 23 T C -0.145 174.553 174.700 -0.003 0.000 0.963 23 T CA -0.629 61.471 62.100 -0.000 0.000 0.985 23 T CB -0.466 68.402 68.868 -0.000 0.000 1.198 23 T HN 0.421 nan 8.240 nan 0.000 0.508 24 D N 2.276 122.674 120.400 -0.003 0.000 2.479 24 D HA 0.413 5.053 4.640 -0.000 0.000 0.257 24 D C 1.533 177.830 176.300 -0.005 0.000 1.230 24 D CA 1.770 55.768 54.000 -0.004 0.000 0.912 24 D CB -0.165 40.632 40.800 -0.004 0.000 1.130 24 D HN 0.555 nan 8.370 nan 0.000 0.515 25 G N 1.740 110.537 108.800 -0.005 0.000 2.159 25 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 25 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 25 G C 0.488 175.383 174.900 -0.008 0.000 0.977 25 G CA -0.082 45.014 45.100 -0.007 0.000 0.652 25 G HN 0.863 nan 8.290 nan 0.000 0.531 26 A N -0.130 122.685 122.820 -0.008 0.000 2.440 26 A HA 0.691 5.010 4.320 -0.000 0.000 0.251 26 A C 1.537 179.114 177.584 -0.011 0.000 1.089 26 A CA 0.670 52.701 52.037 -0.010 0.000 0.779 26 A CB 0.877 19.871 19.000 -0.010 0.000 1.022 26 A HN 1.551 nan 8.150 nan 0.000 0.492 27 V N -0.669 119.237 119.914 -0.013 0.000 3.645 27 V HA 0.537 4.657 4.120 -0.000 0.000 0.275 27 V C 0.907 176.991 176.094 -0.017 0.000 1.356 27 V CA 0.618 62.910 62.300 -0.014 0.000 1.051 27 V CB -1.130 30.685 31.823 -0.013 0.000 0.828 27 V HN 1.083 nan 8.190 nan 0.000 0.441 28 A N 0.721 123.529 122.820 -0.020 0.000 2.269 28 A HA 0.653 4.973 4.320 -0.000 0.000 0.319 28 A C -0.691 176.879 177.584 -0.023 0.000 1.110 28 A CA -0.264 51.759 52.037 -0.024 0.000 0.847 28 A CB 0.928 19.911 19.000 -0.029 0.000 1.161 28 A HN 0.321 nan 8.150 nan 0.000 0.497 29 D N 0.459 120.843 120.400 -0.027 0.000 2.308 29 D HA 0.445 5.085 4.640 -0.000 0.000 0.251 29 D C -0.631 175.653 176.300 -0.026 0.000 1.127 29 D CA 0.214 54.199 54.000 -0.025 0.000 0.876 29 D CB 0.324 41.106 40.800 -0.029 0.000 1.176 29 D HN 0.327 nan 8.370 nan 0.000 0.446 30 I N 4.151 124.709 120.570 -0.019 0.000 2.362 30 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 30 I C -0.227 175.883 176.117 -0.012 0.000 0.994 30 I CA -1.209 60.081 61.300 -0.016 0.000 1.158 30 I CB 1.607 39.601 38.000 -0.010 0.000 1.315 30 I HN 0.158 nan 8.210 nan 0.000 0.451 31 V N 3.095 123.000 119.914 -0.015 0.000 2.604 31 V HA 0.917 5.037 4.120 -0.000 0.000 0.305 31 V C -0.122 175.969 176.094 -0.005 0.000 1.043 31 V CA -0.483 61.809 62.300 -0.012 0.000 0.888 31 V CB 1.584 33.392 31.823 -0.025 0.000 0.995 31 V HN 0.777 nan 8.190 nan 0.000 0.429 32 A N 4.128 126.951 122.820 0.005 0.000 2.292 32 A HA 0.683 5.003 4.320 -0.000 0.000 0.319 32 A C -0.048 177.534 177.584 -0.002 0.000 1.206 32 A CA -0.763 51.284 52.037 0.017 0.000 0.835 32 A CB 0.936 19.964 19.000 0.047 0.000 1.164 32 A HN 1.032 nan 8.150 nan 0.000 0.505 33 K N 3.094 123.494 120.400 0.000 0.000 2.248 33 K HA 0.478 4.798 4.320 -0.000 0.000 0.281 33 K C -1.190 175.397 176.600 -0.023 0.000 1.054 33 K CA -0.237 56.037 56.287 -0.022 0.000 0.903 33 K CB 0.310 32.811 32.500 0.000 0.000 1.077 33 K HN 0.691 nan 8.250 nan 0.000 0.474 34 L N 5.469 126.634 121.223 -0.098 0.000 2.315 34 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 34 L C 0.713 177.472 176.870 -0.185 0.000 1.088 34 L CA -0.430 54.298 54.840 -0.188 0.000 0.899 34 L CB 0.954 42.832 42.059 -0.302 0.000 1.277 34 L HN 0.681 nan 8.230 nan 0.000 0.431 35 E N 2.105 122.281 120.200 -0.040 0.000 2.502 35 E HA -0.082 4.267 4.350 -0.000 0.000 0.194 35 E C 1.417 178.095 176.600 0.131 0.000 1.062 35 E CA 0.478 56.914 56.400 0.061 0.000 0.867 35 E CB 0.114 29.886 29.700 0.120 0.000 0.888 35 E HN 0.681 nan 8.360 nan 0.000 0.510 36 F N -2.163 117.917 119.950 0.217 0.000 2.811 36 F HA 0.168 4.694 4.527 -0.000 0.000 0.301 36 F C 1.123 176.894 175.800 -0.049 0.000 1.151 36 F CA -0.263 57.794 58.000 0.094 0.000 1.412 36 F CB -0.829 38.230 39.000 0.098 0.000 1.113 36 F HN -0.193 nan 8.300 nan 0.000 0.579 37 F N 1.909 121.763 119.950 -0.161 0.000 2.740 37 F HA 0.188 4.715 4.527 -0.000 0.000 0.294 37 F C 0.194 175.980 175.800 -0.024 0.000 1.225 37 F CA -0.130 57.817 58.000 -0.088 0.000 1.426 37 F CB -1.134 37.763 39.000 -0.172 0.000 1.021 37 F HN 0.027 nan 8.300 nan 0.000 0.508 38 N N 0.385 119.159 118.700 0.124 0.000 2.404 38 N HA 0.238 4.978 4.740 -0.000 0.000 0.297 38 N C -1.600 173.951 175.510 0.068 0.000 1.163 38 N CA -1.752 51.354 53.050 0.093 0.000 0.864 38 N CB 1.346 39.888 38.487 0.092 0.000 1.247 38 N HN -0.252 nan 8.380 nan 0.000 0.510 39 P HA -0.071 nan 4.420 nan 0.000 0.225 39 P C -0.190 177.152 177.300 0.070 0.000 1.148 39 P CA 1.037 64.167 63.100 0.050 0.000 0.779 39 P CB 0.267 31.990 31.700 0.037 0.000 0.780 40 A N -0.932 121.932 122.820 0.073 0.000 2.610 40 A HA 0.328 4.648 4.320 -0.000 0.000 0.291 40 A C 0.160 177.813 177.584 0.115 0.000 1.116 40 A CA -0.292 51.811 52.037 0.109 0.000 0.963 40 A CB -0.536 18.502 19.000 0.064 0.000 1.220 40 A HN -0.055 nan 8.150 nan 0.000 0.530 41 N N 0.106 118.872 118.700 0.110 0.000 2.780 41 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 41 N C -0.183 175.462 175.510 0.225 0.000 1.102 41 N CA 1.439 54.587 53.050 0.163 0.000 0.697 41 N CB -1.728 36.846 38.487 0.145 0.000 1.028 41 N HN 1.121 nan 8.380 nan 0.000 0.554 42 S N -3.433 112.373 115.700 0.176 0.000 2.565 42 S HA 0.480 4.950 4.470 -0.000 0.000 0.269 42 S C 0.657 175.342 174.600 0.142 0.000 1.153 42 S CA -0.210 58.101 58.200 0.185 0.000 0.835 42 S CB 1.689 64.989 63.200 0.167 0.000 1.122 42 S HN 0.130 nan 8.310 nan 0.000 0.462 43 V N 2.134 122.139 119.914 0.150 0.000 2.363 43 V HA -0.196 3.924 4.120 -0.000 0.000 0.254 43 V C 1.985 178.152 176.094 0.122 0.000 1.074 43 V CA 2.307 64.694 62.300 0.144 0.000 1.069 43 V CB -0.804 31.111 31.823 0.155 0.000 0.659 43 V HN 0.875 nan 8.190 nan 0.000 0.455 44 K N -0.156 120.303 120.400 0.099 0.000 2.439 44 K HA -0.087 4.233 4.320 -0.000 0.000 0.197 44 K C 1.625 178.242 176.600 0.029 0.000 1.041 44 K CA 1.113 57.438 56.287 0.064 0.000 0.970 44 K CB -0.665 31.864 32.500 0.049 0.000 0.773 44 K HN 0.556 nan 8.250 nan 0.000 0.479 45 D N 1.139 121.558 120.400 0.031 0.000 2.149 45 D HA -0.144 4.495 4.640 -0.000 0.000 0.198 45 D C 1.917 178.210 176.300 -0.013 0.000 0.990 45 D CA 0.895 54.898 54.000 0.005 0.000 0.839 45 D CB -0.058 40.753 40.800 0.018 0.000 0.948 45 D HN 0.215 nan 8.370 nan 0.000 0.460 46 R N 0.308 120.796 120.500 -0.019 0.000 2.096 46 R HA -0.129 4.211 4.340 -0.000 0.000 0.240 46 R C 2.603 178.842 176.300 -0.102 0.000 1.139 46 R CA 1.507 57.559 56.100 -0.081 0.000 0.952 46 R CB -0.555 29.654 30.300 -0.153 0.000 0.854 46 R HN 0.389 nan 8.270 nan 0.000 0.436 47 I N -2.755 117.767 120.570 -0.079 0.000 2.716 47 I HA 0.145 4.315 4.170 -0.000 0.000 0.259 47 I C 2.125 178.229 176.117 -0.022 0.000 1.172 47 I CA 1.294 62.556 61.300 -0.062 0.000 1.478 47 I CB -0.499 37.479 38.000 -0.037 0.000 1.104 47 I HN 0.009 nan 8.210 nan 0.000 0.439 48 G N 1.785 110.576 108.800 -0.015 0.000 2.446 48 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 48 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 48 G C 1.576 176.481 174.900 0.009 0.000 1.168 48 G CA 1.464 46.563 45.100 -0.001 0.000 0.771 48 G HN 0.324 nan 8.290 nan 0.000 0.551 49 V N 1.565 121.474 119.914 -0.008 0.000 2.261 49 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 49 V C 3.351 179.449 176.094 0.007 0.000 1.047 49 V CA 2.125 64.424 62.300 -0.002 0.000 1.015 49 V CB -1.020 30.794 31.823 -0.016 0.000 0.642 49 V HN 0.486 nan 8.190 nan 0.000 0.446 50 A N -0.504 122.308 122.820 -0.013 0.000 1.908 50 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 50 A C 2.244 179.838 177.584 0.017 0.000 1.181 50 A CA 2.297 54.327 52.037 -0.013 0.000 0.627 50 A CB -0.507 18.463 19.000 -0.049 0.000 0.818 50 A HN 0.509 nan 8.150 nan 0.000 0.445 51 M N -0.810 118.810 119.600 0.035 0.000 2.229 51 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 51 M C 2.012 178.384 176.300 0.119 0.000 1.063 51 M CA 1.137 56.484 55.300 0.079 0.000 1.114 51 M CB -0.429 32.222 32.600 0.084 0.000 1.387 51 M HN 0.367 nan 8.290 nan 0.000 0.420 52 L N -0.568 120.717 121.223 0.104 0.000 2.131 52 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 52 L C 2.487 179.394 176.870 0.061 0.000 1.087 52 L CA 1.041 55.947 54.840 0.110 0.000 0.767 52 L CB -0.596 41.559 42.059 0.160 0.000 0.917 52 L HN 0.339 nan 8.230 nan 0.000 0.441 53 Q N -0.000 119.829 119.800 0.048 0.000 2.096 53 Q HA -0.221 4.118 4.340 -0.000 0.000 0.204 53 Q C 2.444 178.450 176.000 0.011 0.000 0.982 53 Q CA 1.774 57.592 55.803 0.026 0.000 0.850 53 Q CB -0.250 28.497 28.738 0.015 0.000 0.901 53 Q HN 0.557 nan 8.270 nan 0.000 0.422 54 A N 0.961 123.792 122.820 0.019 0.000 1.883 54 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 54 A C 2.267 179.848 177.584 -0.005 0.000 1.186 54 A CA 1.780 53.828 52.037 0.018 0.000 0.624 54 A CB -0.890 18.135 19.000 0.041 0.000 0.822 54 A HN 0.436 nan 8.150 nan 0.000 0.444 55 A N -0.296 122.509 122.820 -0.026 0.000 1.877 55 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 55 A C 1.905 179.376 177.584 -0.189 0.000 1.186 55 A CA 1.735 53.667 52.037 -0.175 0.000 0.620 55 A CB -0.651 18.103 19.000 -0.409 0.000 0.822 55 A HN 0.622 nan 8.150 nan 0.000 0.443 56 E N -0.415 119.710 120.200 -0.124 0.000 2.070 56 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 56 E C 2.226 178.793 176.600 -0.055 0.000 1.004 56 E CA 1.688 58.042 56.400 -0.078 0.000 0.805 56 E CB -0.214 29.484 29.700 -0.004 0.000 0.744 56 E HN 0.736 nan 8.360 nan 0.000 0.451 57 Q N -0.636 119.143 119.800 -0.036 0.000 2.369 57 Q HA -0.006 4.334 4.340 -0.000 0.000 0.206 57 Q C 1.515 177.498 176.000 -0.030 0.000 0.963 57 Q CA 0.953 56.741 55.803 -0.025 0.000 0.894 57 Q CB 0.243 28.974 28.738 -0.013 0.000 0.965 57 Q HN 0.195 nan 8.270 nan 0.000 0.475 58 A N -0.409 122.385 122.820 -0.043 0.000 2.348 58 A HA 0.405 4.725 4.320 -0.000 0.000 0.224 58 A C 1.229 178.777 177.584 -0.058 0.000 1.227 58 A CA 0.454 52.468 52.037 -0.039 0.000 0.885 58 A CB 0.034 19.020 19.000 -0.023 0.000 0.933 58 A HN 0.340 nan 8.150 nan 0.000 0.506 59 G N -0.446 108.307 108.800 -0.080 0.000 2.198 59 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 59 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 59 G C 0.587 175.409 174.900 -0.129 0.000 1.042 59 G CA 0.506 45.553 45.100 -0.088 0.000 0.791 59 G HN 0.478 nan 8.290 nan 0.000 0.502 60 L N -0.468 120.629 121.223 -0.209 0.000 2.509 60 L HA 0.274 4.614 4.340 -0.000 0.000 0.222 60 L C 0.978 177.604 176.870 -0.406 0.000 1.123 60 L CA 0.082 54.740 54.840 -0.303 0.000 0.856 60 L CB -0.074 41.723 42.059 -0.436 0.000 0.985 60 L HN 0.207 nan 8.230 nan 0.000 0.456 61 I N 1.325 121.669 120.570 -0.377 0.000 2.315 61 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 61 I C 0.087 176.066 176.117 -0.231 0.000 1.006 61 I CA -0.169 60.904 61.300 -0.379 0.000 1.265 61 I CB 0.982 38.706 38.000 -0.460 0.000 1.387 61 I HN -0.022 nan 8.210 nan 0.000 0.475 62 K N 7.344 127.628 120.400 -0.193 0.000 2.166 62 K HA 0.465 4.785 4.320 -0.000 0.000 0.245 62 K C -1.742 174.797 176.600 -0.101 0.000 0.967 62 K CA -1.972 54.245 56.287 -0.116 0.000 0.863 62 K CB 0.805 33.254 32.500 -0.086 0.000 1.107 62 K HN 0.075 nan 8.250 nan 0.000 0.436 63 P HA -0.197 nan 4.420 nan 0.000 0.217 63 P C 0.234 177.517 177.300 -0.029 0.000 1.148 63 P CA 1.530 64.616 63.100 -0.025 0.000 0.834 63 P CB 0.190 31.882 31.700 -0.013 0.000 0.783 64 D N -3.649 116.723 120.400 -0.047 0.000 2.369 64 D HA 0.005 4.645 4.640 -0.000 0.000 0.211 64 D C 0.011 176.268 176.300 -0.072 0.000 1.077 64 D CA 0.062 54.032 54.000 -0.050 0.000 0.842 64 D CB -1.263 39.507 40.800 -0.050 0.000 0.947 64 D HN -0.065 nan 8.370 nan 0.000 0.509 65 T N 1.264 115.764 114.554 -0.089 0.000 2.934 65 T HA 0.178 4.528 4.350 -0.000 0.000 0.306 65 T C 0.490 175.153 174.700 -0.062 0.000 1.042 65 T CA 0.242 62.286 62.100 -0.093 0.000 1.145 65 T CB 0.500 69.271 68.868 -0.162 0.000 0.982 65 T HN 0.115 nan 8.240 nan 0.000 0.544 66 I N 4.415 124.971 120.570 -0.023 0.000 2.389 66 I HA 0.324 4.493 4.170 -0.000 0.000 0.288 66 I C -0.034 176.206 176.117 0.206 0.000 0.999 66 I CA -0.997 60.340 61.300 0.061 0.000 1.129 66 I CB 1.354 39.340 38.000 -0.023 0.000 1.288 66 I HN 0.355 nan 8.210 nan 0.000 0.444 67 I N 6.682 127.367 120.570 0.192 0.000 2.496 67 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 67 I C -0.273 175.962 176.117 0.197 0.000 1.080 67 I CA -0.284 61.150 61.300 0.223 0.000 1.404 67 I CB 0.971 39.092 38.000 0.202 0.000 1.403 67 I HN 0.368 nan 8.210 nan 0.000 0.539 68 L N 6.886 128.189 121.223 0.133 0.000 2.409 68 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 68 L C -0.821 176.030 176.870 -0.031 0.000 0.980 68 L CA -0.269 54.584 54.840 0.023 0.000 0.826 68 L CB 1.740 43.731 42.059 -0.113 0.000 1.268 68 L HN 0.638 nan 8.230 nan 0.000 0.407 69 E N 6.375 126.568 120.200 -0.013 0.000 2.290 69 E HA 0.607 4.957 4.350 -0.000 0.000 0.274 69 E C -2.876 173.736 176.600 0.021 0.000 0.889 69 E CA -2.104 54.295 56.400 -0.002 0.000 0.760 69 E CB 2.548 32.259 29.700 0.020 0.000 1.206 69 E HN 0.364 nan 8.360 nan 0.000 0.419 70 P HA 0.179 nan 4.420 nan 0.000 0.276 70 P C -0.778 176.622 177.300 0.166 0.000 1.243 70 P CA -0.222 62.938 63.100 0.100 0.000 0.768 70 P CB 1.291 33.063 31.700 0.121 0.000 0.856 71 T N 0.540 115.174 114.554 0.134 0.000 2.894 71 T HA 0.340 4.690 4.350 -0.000 0.000 0.309 71 T C 0.858 175.632 174.700 0.123 0.000 1.208 71 T CA -0.358 61.822 62.100 0.135 0.000 1.016 71 T CB 0.851 69.766 68.868 0.077 0.000 1.192 71 T HN 0.247 nan 8.240 nan 0.000 0.491 72 S N 1.272 117.049 115.700 0.129 0.000 2.605 72 S HA 0.492 4.962 4.470 -0.000 0.000 0.217 72 S C 1.440 176.080 174.600 0.067 0.000 0.958 72 S CA 0.824 59.084 58.200 0.098 0.000 0.919 72 S CB 0.172 63.442 63.200 0.118 0.000 0.780 72 S HN 1.522 nan 8.310 nan 0.000 0.507 73 G N 2.038 110.875 108.800 0.061 0.000 3.753 73 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.196 73 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.196 73 G C 0.854 175.778 174.900 0.041 0.000 1.538 73 G CA 0.114 45.237 45.100 0.040 0.000 1.040 73 G HN 0.308 nan 8.290 nan 0.000 0.427 74 N N 1.150 119.882 118.700 0.052 0.000 2.142 74 N HA -0.019 4.720 4.740 -0.000 0.000 0.186 74 N C 2.254 177.785 175.510 0.035 0.000 1.023 74 N CA 1.994 55.078 53.050 0.056 0.000 0.852 74 N CB -0.626 37.912 38.487 0.085 0.000 0.998 74 N HN 0.468 nan 8.380 nan 0.000 0.424 75 T N 0.064 114.633 114.554 0.026 0.000 2.720 75 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 75 T C 1.900 176.604 174.700 0.006 0.000 1.037 75 T CA 1.453 63.557 62.100 0.007 0.000 1.144 75 T CB -0.756 68.105 68.868 -0.012 0.000 0.864 75 T HN 0.384 nan 8.240 nan 0.000 0.444 76 G N 1.159 109.971 108.800 0.020 0.000 2.440 76 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 76 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 76 G C 1.525 176.425 174.900 -0.001 0.000 1.154 76 G CA 0.567 45.680 45.100 0.021 0.000 0.767 76 G HN 0.496 nan 8.290 nan 0.000 0.552 77 I N 1.199 121.767 120.570 -0.002 0.000 2.315 77 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 77 I C 3.238 179.254 176.117 -0.168 0.000 1.117 77 I CA 0.861 62.137 61.300 -0.039 0.000 1.404 77 I CB -0.112 37.911 38.000 0.039 0.000 1.071 77 I HN 0.236 nan 8.210 nan 0.000 0.419 78 A N 0.860 123.624 122.820 -0.092 0.000 1.877 78 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 78 A C 2.267 179.783 177.584 -0.114 0.000 1.186 78 A CA 1.449 53.425 52.037 -0.102 0.000 0.620 78 A CB -0.849 18.130 19.000 -0.036 0.000 0.822 78 A HN 0.362 nan 8.150 nan 0.000 0.443 79 L N -0.772 120.414 121.223 -0.061 0.000 2.056 79 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 79 L C 3.082 179.923 176.870 -0.049 0.000 1.078 79 L CA 0.962 55.790 54.840 -0.019 0.000 0.749 79 L CB -0.559 41.519 42.059 0.031 0.000 0.901 79 L HN 0.418 nan 8.230 nan 0.000 0.433 80 A N -0.154 122.609 122.820 -0.095 0.000 1.940 80 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 80 A C 2.360 179.791 177.584 -0.254 0.000 1.176 80 A CA 2.210 54.185 52.037 -0.105 0.000 0.631 80 A CB -0.560 18.404 19.000 -0.059 0.000 0.814 80 A HN 0.475 nan 8.150 nan 0.000 0.446 81 M N -0.312 118.968 119.600 -0.532 0.000 2.123 81 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 81 M C 1.865 178.034 176.300 -0.219 0.000 1.069 81 M CA 1.932 56.864 55.300 -0.614 0.000 1.133 81 M CB -0.188 31.992 32.600 -0.700 0.000 1.356 81 M HN 0.196 nan 8.290 nan 0.000 0.415 82 V N 0.277 120.100 119.914 -0.151 0.000 2.343 82 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 82 V C 2.454 178.493 176.094 -0.092 0.000 1.051 82 V CA 1.796 64.045 62.300 -0.084 0.000 1.036 82 V CB -1.175 30.629 31.823 -0.032 0.000 0.654 82 V HN 0.677 nan 8.190 nan 0.000 0.451 83 C N 0.384 119.661 119.300 -0.037 0.000 2.422 83 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 83 C C 3.090 178.045 174.990 -0.057 0.000 1.305 83 C CA 0.629 59.640 59.018 -0.011 0.000 1.757 83 C CB -1.400 26.411 27.740 0.119 0.000 1.962 83 C HN 0.632 nan 8.230 nan 0.000 0.499 84 A N 0.789 123.595 122.820 -0.022 0.000 1.858 84 A HA 0.038 4.357 4.320 -0.000 0.000 0.216 84 A C 2.402 179.965 177.584 -0.035 0.000 1.190 84 A CA 2.143 54.192 52.037 0.019 0.000 0.617 84 A CB -1.029 18.046 19.000 0.124 0.000 0.827 84 A HN 0.560 nan 8.150 nan 0.000 0.443 85 A N -0.926 121.857 122.820 -0.061 0.000 1.933 85 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 85 A C 2.240 179.729 177.584 -0.159 0.000 1.175 85 A CA 1.470 53.458 52.037 -0.081 0.000 0.628 85 A CB -0.390 18.569 19.000 -0.068 0.000 0.814 85 A HN 0.391 nan 8.150 nan 0.000 0.444 86 R N -1.728 118.596 120.500 -0.293 0.000 2.127 86 R HA 0.064 4.403 4.340 -0.000 0.000 0.217 86 R C 1.408 177.415 176.300 -0.488 0.000 1.074 86 R CA 0.974 56.751 56.100 -0.540 0.000 0.991 86 R CB -0.550 29.057 30.300 -1.156 0.000 0.895 86 R HN 0.907 nan 8.270 nan 0.000 0.450 87 G N 0.128 108.742 108.800 -0.311 0.000 2.134 87 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.209 87 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.209 87 G C -0.457 174.464 174.900 0.036 0.000 0.993 87 G CA -0.253 44.781 45.100 -0.110 0.000 0.669 87 G HN 0.132 nan 8.290 nan 0.000 0.519 88 Y N 0.012 120.324 120.300 0.020 0.000 2.335 88 Y HA 0.664 5.214 4.550 0.000 0.000 0.323 88 Y C 1.061 176.983 175.900 0.036 0.000 1.224 88 Y CA -1.837 56.278 58.100 0.024 0.000 1.241 88 Y CB 0.641 39.118 38.460 0.028 0.000 1.235 88 Y HN 0.234 nan 8.280 nan 0.000 0.492 89 R N 1.243 121.872 120.500 0.214 0.000 2.357 89 R HA 0.545 4.884 4.340 -0.000 0.000 0.296 89 R C -1.370 175.025 176.300 0.157 0.000 1.052 89 R CA -0.172 56.014 56.100 0.144 0.000 0.988 89 R CB 0.462 30.819 30.300 0.095 0.000 1.025 89 R HN 0.807 nan 8.270 nan 0.000 0.469 90 C N 5.072 124.457 119.300 0.143 0.000 2.481 90 C HA 0.597 5.057 4.460 -0.000 0.000 0.324 90 C C -1.151 173.913 174.990 0.124 0.000 1.170 90 C CA -0.436 58.666 59.018 0.141 0.000 1.361 90 C CB 1.020 28.836 27.740 0.127 0.000 1.977 90 C HN 0.601 nan 8.230 nan 0.000 0.459 91 V N 6.790 126.780 119.914 0.128 0.000 2.604 91 V HA 0.635 4.754 4.120 -0.000 0.000 0.305 91 V C -0.531 175.596 176.094 0.055 0.000 1.043 91 V CA -0.427 61.932 62.300 0.098 0.000 0.888 91 V CB 1.798 33.697 31.823 0.127 0.000 0.995 91 V HN 0.777 nan 8.190 nan 0.000 0.429 92 L N 3.730 124.978 121.223 0.041 0.000 2.365 92 L HA 0.718 5.057 4.340 -0.000 0.000 0.273 92 L C 0.237 177.114 176.870 0.013 0.000 1.000 92 L CA -0.373 54.484 54.840 0.028 0.000 0.819 92 L CB 2.432 44.515 42.059 0.040 0.000 1.284 92 L HN 0.799 nan 8.230 nan 0.000 0.418 93 T N 0.707 115.263 114.554 0.003 0.000 2.867 93 T HA 0.800 5.150 4.350 -0.000 0.000 0.282 93 T C -0.465 174.249 174.700 0.024 0.000 1.000 93 T CA -0.656 61.444 62.100 0.001 0.000 1.042 93 T CB 1.712 70.567 68.868 -0.022 0.000 0.973 93 T HN 0.665 nan 8.240 nan 0.000 0.465 94 M N 2.713 122.327 119.600 0.023 0.000 2.373 94 M HA 0.421 4.901 4.480 -0.000 0.000 0.290 94 M C -3.162 173.151 176.300 0.022 0.000 1.143 94 M CA -1.779 53.541 55.300 0.033 0.000 0.949 94 M CB 2.491 35.111 32.600 0.032 0.000 1.756 94 M HN 0.374 nan 8.290 nan 0.000 0.494 95 P HA 0.122 nan 4.420 nan 0.000 0.271 95 P C -0.468 176.835 177.300 0.004 0.000 1.218 95 P CA 0.029 63.135 63.100 0.010 0.000 0.780 95 P CB 0.330 32.035 31.700 0.008 0.000 0.901 96 E N 0.484 120.684 120.200 0.000 0.000 2.516 96 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 96 E C 0.482 177.079 176.600 -0.005 0.000 1.069 96 E CA 0.935 57.335 56.400 -0.001 0.000 0.876 96 E CB -0.703 28.997 29.700 -0.001 0.000 0.843 96 E HN 0.438 nan 8.360 nan 0.000 0.530 97 T N -1.729 112.819 114.554 -0.010 0.000 3.081 97 T HA 0.146 4.496 4.350 -0.000 0.000 0.255 97 T C 0.917 175.608 174.700 -0.014 0.000 1.113 97 T CA -0.278 61.811 62.100 -0.017 0.000 1.082 97 T CB 0.029 68.876 68.868 -0.035 0.000 0.939 97 T HN -0.027 nan 8.240 nan 0.000 0.506 98 M N 3.258 122.853 119.600 -0.008 0.000 2.228 98 M HA 0.356 4.836 4.480 -0.000 0.000 0.326 98 M C 0.914 177.203 176.300 -0.018 0.000 1.122 98 M CA -0.731 54.565 55.300 -0.007 0.000 1.161 98 M CB 0.702 33.303 32.600 0.002 0.000 1.437 98 M HN 0.415 nan 8.290 nan 0.000 0.465 99 S N 1.571 117.244 115.700 -0.045 0.000 2.563 99 S HA 0.087 4.557 4.470 -0.000 0.000 0.284 99 S C 1.089 175.657 174.600 -0.053 0.000 1.331 99 S CA -0.377 57.783 58.200 -0.066 0.000 1.047 99 S CB 0.220 63.313 63.200 -0.178 0.000 0.859 99 S HN 0.631 nan 8.310 nan 0.000 0.514 100 L N 1.416 122.620 121.223 -0.031 0.000 2.362 100 L HA -0.046 4.294 4.340 -0.000 0.000 0.219 100 L C 2.394 179.250 176.870 -0.024 0.000 1.134 100 L CA 1.053 55.882 54.840 -0.018 0.000 0.807 100 L CB -0.586 41.469 42.059 -0.006 0.000 0.927 100 L HN 0.684 nan 8.230 nan 0.000 0.447 101 E N -0.032 120.140 120.200 -0.046 0.000 2.204 101 E HA -0.151 4.198 4.350 -0.000 0.000 0.194 101 E C 2.220 178.800 176.600 -0.035 0.000 0.989 101 E CA 0.752 57.125 56.400 -0.045 0.000 0.824 101 E CB -0.015 29.642 29.700 -0.072 0.000 0.756 101 E HN 0.311 nan 8.360 nan 0.000 0.477 102 R N 0.177 120.647 120.500 -0.050 0.000 2.073 102 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 102 R C 2.240 178.548 176.300 0.014 0.000 1.120 102 R CA 1.145 57.234 56.100 -0.018 0.000 0.967 102 R CB -0.040 30.241 30.300 -0.031 0.000 0.862 102 R HN 0.069 nan 8.270 nan 0.000 0.436 103 R N 0.115 120.618 120.500 0.006 0.000 2.073 103 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 103 R C 2.314 178.628 176.300 0.024 0.000 1.134 103 R CA 1.699 57.809 56.100 0.017 0.000 0.952 103 R CB -0.328 29.977 30.300 0.009 0.000 0.850 103 R HN 0.215 nan 8.270 nan 0.000 0.433 104 M N 0.255 119.862 119.600 0.012 0.000 2.159 104 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 104 M C 1.989 178.297 176.300 0.014 0.000 1.063 104 M CA 1.275 56.579 55.300 0.007 0.000 1.110 104 M CB -0.267 32.330 32.600 -0.006 0.000 1.374 104 M HN 0.078 nan 8.290 nan 0.000 0.411 105 L N 0.410 121.654 121.223 0.035 0.000 2.027 105 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 105 L C 2.273 179.256 176.870 0.188 0.000 1.074 105 L CA 1.688 56.575 54.840 0.077 0.000 0.745 105 L CB -1.215 40.924 42.059 0.133 0.000 0.898 105 L HN 0.291 nan 8.230 nan 0.000 0.433 106 L N -0.852 120.471 121.223 0.166 0.000 2.010 106 L HA -0.331 4.009 4.340 -0.000 0.000 0.219 106 L C 2.744 179.702 176.870 0.146 0.000 1.077 106 L CA 1.638 56.576 54.840 0.163 0.000 0.773 106 L CB -0.584 41.531 42.059 0.093 0.000 0.892 106 L HN 0.288 nan 8.230 nan 0.000 0.436 107 R N -0.330 120.221 120.500 0.086 0.000 2.092 107 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 107 R C 2.384 178.711 176.300 0.046 0.000 1.119 107 R CA 1.197 57.333 56.100 0.060 0.000 0.970 107 R CB -0.493 29.827 30.300 0.033 0.000 0.864 107 R HN 0.381 nan 8.270 nan 0.000 0.440 108 A N 0.384 123.208 122.820 0.007 0.000 1.969 108 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 108 A C 1.262 178.781 177.584 -0.109 0.000 1.169 108 A CA 0.999 52.983 52.037 -0.088 0.000 0.635 108 A CB -0.412 18.477 19.000 -0.185 0.000 0.810 108 A HN 0.308 nan 8.150 nan 0.000 0.445 109 Y N -0.414 119.894 120.300 0.013 0.000 2.502 109 Y HA 0.313 4.863 4.550 -0.000 0.000 0.295 109 Y C 1.836 177.747 175.900 0.019 0.000 1.193 109 Y CA 0.195 58.304 58.100 0.014 0.000 1.295 109 Y CB -0.263 38.208 38.460 0.018 0.000 1.059 109 Y HN 0.448 nan 8.280 nan 0.000 0.514 110 G N -0.281 108.602 108.800 0.138 0.000 2.162 110 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 110 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 110 G C 0.514 175.475 174.900 0.102 0.000 0.976 110 G CA 0.070 45.229 45.100 0.097 0.000 0.655 110 G HN 0.643 nan 8.290 nan 0.000 0.533 111 A N -0.592 122.302 122.820 0.123 0.000 2.296 111 A HA 0.742 5.062 4.320 -0.000 0.000 0.264 111 A C 0.329 177.965 177.584 0.086 0.000 1.097 111 A CA 0.198 52.297 52.037 0.104 0.000 0.811 111 A CB 0.540 19.604 19.000 0.106 0.000 1.072 111 A HN 0.497 nan 8.150 nan 0.000 0.495 112 E N -1.067 119.181 120.200 0.080 0.000 2.227 112 E HA 0.551 4.901 4.350 -0.000 0.000 0.268 112 E C -1.436 175.200 176.600 0.060 0.000 0.907 112 E CA -0.604 55.836 56.400 0.068 0.000 0.786 112 E CB 2.156 31.899 29.700 0.072 0.000 1.191 112 E HN 0.448 nan 8.360 nan 0.000 0.411 113 L N 2.991 124.242 121.223 0.047 0.000 2.386 113 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 113 L C -1.720 175.167 176.870 0.027 0.000 0.993 113 L CA -0.352 54.511 54.840 0.037 0.000 0.819 113 L CB 1.359 43.439 42.059 0.035 0.000 1.294 113 L HN 0.539 nan 8.230 nan 0.000 0.414 114 I N 5.834 126.414 120.570 0.017 0.000 2.410 114 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 114 I C -0.725 175.395 176.117 0.005 0.000 1.009 114 I CA -0.553 60.752 61.300 0.008 0.000 1.111 114 I CB 1.674 39.671 38.000 -0.004 0.000 1.262 114 I HN 0.478 nan 8.210 nan 0.000 0.443 115 L N 6.088 127.314 121.223 0.006 0.000 2.331 115 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 115 L C 0.679 177.549 176.870 0.000 0.000 1.106 115 L CA -0.190 54.653 54.840 0.005 0.000 0.824 115 L CB 1.164 43.226 42.059 0.006 0.000 1.142 115 L HN 0.642 nan 8.230 nan 0.000 0.443 116 T N 0.626 115.180 114.554 -0.000 0.000 2.952 116 T HA 0.566 4.915 4.350 -0.000 0.000 0.286 116 T C -2.647 172.051 174.700 -0.003 0.000 1.024 116 T CA -2.400 59.697 62.100 -0.004 0.000 1.029 116 T CB 1.631 70.495 68.868 -0.006 0.000 1.094 116 T HN 0.199 nan 8.240 nan 0.000 0.515 117 P HA 0.221 nan 4.420 nan 0.000 0.268 117 P C 1.129 178.427 177.300 -0.005 0.000 1.204 117 P CA -0.147 62.950 63.100 -0.005 0.000 0.768 117 P CB 0.259 31.956 31.700 -0.006 0.000 0.842 118 G N 2.608 111.404 108.800 -0.006 0.000 2.443 118 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.219 118 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.219 118 G C 1.390 176.284 174.900 -0.010 0.000 1.131 118 G CA 0.739 45.833 45.100 -0.010 0.000 0.775 118 G HN 0.553 nan 8.290 nan 0.000 0.547 119 A N 0.639 123.455 122.820 -0.006 0.000 2.066 119 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 119 A C 1.835 179.420 177.584 0.002 0.000 1.157 119 A CA 1.648 53.684 52.037 -0.002 0.000 0.670 119 A CB -0.040 18.959 19.000 -0.001 0.000 0.804 119 A HN 0.262 nan 8.150 nan 0.000 0.453 120 D N -0.974 119.427 120.400 0.001 0.000 2.360 120 D HA 0.278 4.918 4.640 -0.000 0.000 0.210 120 D C 1.483 177.791 176.300 0.013 0.000 1.047 120 D CA 0.976 54.978 54.000 0.004 0.000 0.854 120 D CB 0.066 40.864 40.800 -0.004 0.000 0.936 120 D HN 0.463 nan 8.370 nan 0.000 0.514 121 G N 1.985 110.790 108.800 0.009 0.000 2.581 121 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.291 121 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.291 121 G C 1.054 175.975 174.900 0.035 0.000 1.277 121 G CA 0.403 45.511 45.100 0.014 0.000 0.959 121 G HN 0.056 nan 8.290 nan 0.000 0.554 122 M N 0.596 120.235 119.600 0.065 0.000 2.213 122 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 122 M C 2.868 179.215 176.300 0.077 0.000 1.062 122 M CA 2.277 57.634 55.300 0.096 0.000 1.105 122 M CB -1.671 31.008 32.600 0.130 0.000 1.385 122 M HN 0.569 nan 8.290 nan 0.000 0.417 123 S N 0.160 115.916 115.700 0.094 0.000 2.382 123 S HA -0.079 4.390 4.470 -0.000 0.000 0.228 123 S C 2.003 176.563 174.600 -0.067 0.000 1.027 123 S CA 1.402 59.588 58.200 -0.024 0.000 0.991 123 S CB -0.762 62.440 63.200 0.004 0.000 0.823 123 S HN 0.660 nan 8.310 nan 0.000 0.469 124 G N 0.757 109.542 108.800 -0.025 0.000 2.551 124 G HA2 0.222 4.182 3.960 -0.000 0.000 0.216 124 G HA3 0.222 4.182 3.960 -0.000 0.000 0.216 124 G C 1.430 176.313 174.900 -0.029 0.000 1.137 124 G CA 0.570 45.652 45.100 -0.031 0.000 0.798 124 G HN 0.561 nan 8.290 nan 0.000 0.536 125 A N 0.819 123.632 122.820 -0.012 0.000 1.929 125 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 125 A C 2.309 179.880 177.584 -0.022 0.000 1.176 125 A CA 0.870 52.905 52.037 -0.002 0.000 0.628 125 A CB -0.264 18.758 19.000 0.036 0.000 0.816 125 A HN 0.342 nan 8.150 nan 0.000 0.444 126 I N -0.125 120.416 120.570 -0.048 0.000 2.142 126 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 126 I C 3.028 179.088 176.117 -0.095 0.000 1.078 126 I CA 1.115 62.363 61.300 -0.086 0.000 1.343 126 I CB -0.451 37.434 38.000 -0.192 0.000 1.046 126 I HN 0.344 nan 8.210 nan 0.000 0.405 127 A N 0.822 123.582 122.820 -0.100 0.000 1.873 127 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 127 A C 2.275 179.813 177.584 -0.077 0.000 1.193 127 A CA 2.490 54.474 52.037 -0.089 0.000 0.629 127 A CB -0.674 18.280 19.000 -0.078 0.000 0.826 127 A HN 0.288 nan 8.150 nan 0.000 0.447 128 K N 0.048 120.408 120.400 -0.066 0.000 2.113 128 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 128 K C 1.958 178.497 176.600 -0.101 0.000 1.047 128 K CA 1.895 58.140 56.287 -0.069 0.000 0.928 128 K CB -0.637 31.831 32.500 -0.054 0.000 0.716 128 K HN 0.397 nan 8.250 nan 0.000 0.446 129 A N 0.930 123.687 122.820 -0.104 0.000 1.873 129 A HA -0.140 4.179 4.320 -0.000 0.000 0.215 129 A C 1.920 179.413 177.584 -0.152 0.000 1.186 129 A CA 1.683 53.632 52.037 -0.146 0.000 0.616 129 A CB -0.515 18.420 19.000 -0.109 0.000 0.823 129 A HN 0.485 nan 8.150 nan 0.000 0.442 130 E N -0.403 119.730 120.200 -0.112 0.000 2.153 130 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 130 E C 1.929 178.480 176.600 -0.081 0.000 0.988 130 E CA 1.190 57.533 56.400 -0.095 0.000 0.811 130 E CB -0.194 29.454 29.700 -0.087 0.000 0.746 130 E HN 0.839 nan 8.360 nan 0.000 0.466 131 E N 0.990 121.141 120.200 -0.083 0.000 2.107 131 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 131 E C 2.157 178.718 176.600 -0.065 0.000 0.982 131 E CA 0.290 56.652 56.400 -0.062 0.000 0.809 131 E CB 0.140 29.807 29.700 -0.056 0.000 0.756 131 E HN 0.210 nan 8.360 nan 0.000 0.459 132 L N 0.259 121.408 121.223 -0.124 0.000 2.179 132 L HA -0.019 4.320 4.340 -0.000 0.000 0.208 132 L C 2.542 179.324 176.870 -0.145 0.000 1.096 132 L CA 0.722 55.459 54.840 -0.172 0.000 0.779 132 L CB -0.237 41.607 42.059 -0.359 0.000 0.922 132 L HN 0.182 nan 8.230 nan 0.000 0.443 133 A N 1.259 123.987 122.820 -0.153 0.000 1.908 133 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 133 A C 2.186 179.830 177.584 0.100 0.000 1.181 133 A CA 2.166 54.202 52.037 -0.002 0.000 0.627 133 A CB -0.410 18.565 19.000 -0.042 0.000 0.818 133 A HN 0.555 nan 8.150 nan 0.000 0.445 134 K N -0.313 120.112 120.400 0.041 0.000 2.418 134 K HA -0.026 4.294 4.320 -0.000 0.000 0.195 134 K C 1.492 178.128 176.600 0.061 0.000 1.035 134 K CA 1.409 57.722 56.287 0.044 0.000 1.003 134 K CB -0.552 31.956 32.500 0.013 0.000 0.793 134 K HN 0.448 nan 8.250 nan 0.000 0.494 135 T N -2.036 112.570 114.554 0.086 0.000 2.985 135 T HA -0.070 4.279 4.350 -0.000 0.000 0.266 135 T C 0.081 174.848 174.700 0.112 0.000 1.076 135 T CA 0.612 62.768 62.100 0.093 0.000 1.135 135 T CB -0.083 68.844 68.868 0.099 0.000 0.890 135 T HN 0.240 nan 8.240 nan 0.000 0.480 136 D N 0.265 120.767 120.400 0.170 0.000 2.891 136 D HA 0.236 4.876 4.640 -0.000 0.000 0.224 136 D C 0.691 177.035 176.300 0.074 0.000 1.321 136 D CA -0.621 53.431 54.000 0.086 0.000 0.929 136 D CB 1.916 42.712 40.800 -0.007 0.000 1.551 136 D HN 0.249 nan 8.370 nan 0.000 0.574 137 Q N 2.347 122.159 119.800 0.019 0.000 2.364 137 Q HA -0.024 4.316 4.340 -0.000 0.000 0.207 137 Q C 1.250 177.248 176.000 -0.003 0.000 0.970 137 Q CA 1.000 56.817 55.803 0.024 0.000 0.888 137 Q CB 0.115 28.859 28.738 0.011 0.000 0.951 137 Q HN 0.342 nan 8.270 nan 0.000 0.469 138 R N -0.316 120.123 120.500 -0.100 0.000 2.152 138 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 138 R C -0.129 176.098 176.300 -0.122 0.000 1.117 138 R CA 0.480 56.486 56.100 -0.157 0.000 0.981 138 R CB -0.143 29.995 30.300 -0.270 0.000 0.870 138 R HN 0.278 nan 8.270 nan 0.000 0.451 139 Y N 0.075 120.402 120.300 0.044 0.000 2.511 139 Y HA 0.018 4.567 4.550 -0.001 0.000 0.332 139 Y C -0.055 175.911 175.900 0.110 0.000 1.177 139 Y CA -0.217 57.916 58.100 0.055 0.000 1.422 139 Y CB 0.168 38.639 38.460 0.020 0.000 1.271 139 Y HN -0.092 nan 8.280 nan 0.000 0.550 140 F N 3.345 123.386 119.950 0.152 0.000 2.477 140 F HA 0.627 5.154 4.527 -0.001 0.000 0.335 140 F C -1.350 174.491 175.800 0.069 0.000 1.130 140 F CA -1.222 56.819 58.000 0.069 0.000 0.948 140 F CB 0.938 39.938 39.000 0.001 0.000 1.154 140 F HN 0.116 nan 8.300 nan 0.000 0.439 141 V N 9.625 129.104 119.914 -0.725 0.000 2.293 141 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 141 V C -1.732 173.878 176.094 -0.807 0.000 1.021 141 V CA -1.311 60.665 62.300 -0.540 0.000 0.815 141 V CB 1.044 32.701 31.823 -0.277 0.000 1.025 141 V HN 0.703 nan 8.190 nan 0.000 0.448 142 P HA -0.169 nan 4.420 nan 0.000 0.215 142 P C 0.599 177.798 177.300 -0.167 0.000 1.157 142 P CA 0.859 63.771 63.100 -0.314 0.000 0.874 142 P CB 0.089 31.770 31.700 -0.031 0.000 0.790 143 Q N -1.146 118.595 119.800 -0.098 0.000 2.430 143 Q HA -0.207 4.133 4.340 -0.000 0.000 0.333 143 Q C 1.058 177.083 176.000 0.042 0.000 1.447 143 Q CA 0.797 56.603 55.803 0.005 0.000 0.852 143 Q CB -1.621 27.106 28.738 -0.019 0.000 1.101 143 Q HN 0.591 nan 8.270 nan 0.000 0.345 144 Q N -1.109 118.691 119.800 -0.001 0.000 2.248 144 Q HA -0.166 4.174 4.340 -0.000 0.000 0.208 144 Q C 1.009 176.915 176.000 -0.156 0.000 0.984 144 Q CA 2.044 57.775 55.803 -0.120 0.000 0.875 144 Q CB -0.320 28.264 28.738 -0.258 0.000 0.910 144 Q HN 0.551 nan 8.270 nan 0.000 0.433 145 F N 0.927 120.919 119.950 0.071 0.000 2.748 145 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 145 F C 1.464 177.309 175.800 0.074 0.000 1.154 145 F CA 0.814 58.878 58.000 0.107 0.000 1.446 145 F CB 0.284 39.396 39.000 0.187 0.000 1.112 145 F HN 0.129 nan 8.300 nan 0.000 0.584 146 E N -1.743 118.561 120.200 0.173 0.000 2.536 146 E HA 0.038 4.388 4.350 -0.000 0.000 0.220 146 E C 0.253 176.890 176.600 0.063 0.000 0.876 146 E CA -0.190 56.273 56.400 0.106 0.000 1.190 146 E CB 0.245 29.992 29.700 0.078 0.000 1.191 146 E HN 0.013 nan 8.360 nan 0.000 0.557 147 N N 2.347 121.076 118.700 0.049 0.000 2.452 147 N HA 0.035 4.775 4.740 -0.000 0.000 0.266 147 N C -1.960 173.572 175.510 0.037 0.000 1.175 147 N CA -1.362 51.711 53.050 0.039 0.000 0.945 147 N CB 1.275 39.782 38.487 0.032 0.000 1.063 147 N HN -0.138 nan 8.380 nan 0.000 0.472 148 P HA -0.076 nan 4.420 nan 0.000 0.219 148 P C 0.684 178.000 177.300 0.025 0.000 1.146 148 P CA 0.943 64.061 63.100 0.030 0.000 0.808 148 P CB 0.224 31.941 31.700 0.027 0.000 0.779 149 A N -0.431 122.405 122.820 0.027 0.000 2.121 149 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 149 A C 2.219 179.803 177.584 0.001 0.000 1.154 149 A CA 1.589 53.635 52.037 0.015 0.000 0.679 149 A CB -1.310 17.705 19.000 0.026 0.000 0.795 149 A HN 0.180 nan 8.150 nan 0.000 0.458 150 N N 0.749 119.458 118.700 0.015 0.000 2.081 150 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 150 N C -0.755 174.808 175.510 0.088 0.000 1.053 150 N CA 1.757 54.823 53.050 0.026 0.000 0.846 150 N CB -0.923 37.576 38.487 0.020 0.000 1.032 150 N HN 0.257 nan 8.380 nan 0.000 0.431 151 P HA -0.018 nan 4.420 nan 0.000 0.220 151 P C 0.983 178.330 177.300 0.079 0.000 1.148 151 P CA 1.445 64.616 63.100 0.117 0.000 0.803 151 P CB -0.173 31.558 31.700 0.051 0.000 0.782 152 A N 0.221 123.059 122.820 0.029 0.000 1.908 152 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 152 A C 2.203 179.777 177.584 -0.017 0.000 1.181 152 A CA 1.580 53.620 52.037 0.005 0.000 0.627 152 A CB -1.634 17.365 19.000 -0.002 0.000 0.818 152 A HN 0.174 nan 8.150 nan 0.000 0.445 153 I N -0.995 119.536 120.570 -0.066 0.000 2.493 153 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 153 I C 2.086 178.110 176.117 -0.155 0.000 1.160 153 I CA 1.367 62.589 61.300 -0.132 0.000 1.445 153 I CB -0.340 37.540 38.000 -0.200 0.000 1.086 153 I HN 0.396 nan 8.210 nan 0.000 0.433 154 H N 0.448 119.515 119.070 -0.005 0.000 2.462 154 H HA 0.057 4.613 4.556 -0.000 0.000 0.292 154 H C 2.268 177.592 175.328 -0.006 0.000 1.049 154 H CA 0.975 57.022 56.048 -0.002 0.000 1.334 154 H CB 0.012 29.770 29.762 -0.007 0.000 1.404 154 H HN 0.384 nan 8.280 nan 0.000 0.544 155 R N 0.005 120.554 120.500 0.083 0.000 2.075 155 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 155 R C 2.299 178.610 176.300 0.017 0.000 1.126 155 R CA 1.050 57.168 56.100 0.030 0.000 0.963 155 R CB -0.200 30.101 30.300 0.001 0.000 0.858 155 R HN 0.066 nan 8.270 nan 0.000 0.435 156 V N 0.544 120.462 119.914 0.006 0.000 2.719 156 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 156 V C 2.168 178.266 176.094 0.007 0.000 1.065 156 V CA 2.074 64.372 62.300 -0.003 0.000 1.086 156 V CB 0.024 31.838 31.823 -0.015 0.000 0.700 156 V HN 0.594 nan 8.190 nan 0.000 0.467 157 T N -4.842 109.718 114.554 0.011 0.000 3.311 157 T HA -0.048 4.302 4.350 -0.000 0.000 0.239 157 T C 1.830 176.566 174.700 0.061 0.000 0.976 157 T CA 0.944 63.056 62.100 0.021 0.000 1.283 157 T CB -0.282 68.581 68.868 -0.009 0.000 1.113 157 T HN 0.233 nan 8.240 nan 0.000 0.392 158 T N 2.871 117.487 114.554 0.103 0.000 2.652 158 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 158 T C 2.396 177.173 174.700 0.129 0.000 1.039 158 T CA 1.713 63.904 62.100 0.152 0.000 1.153 158 T CB -1.002 68.049 68.868 0.304 0.000 0.863 158 T HN 0.592 nan 8.240 nan 0.000 0.428 159 A N 1.911 124.805 122.820 0.123 0.000 1.883 159 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 159 A C 2.341 180.014 177.584 0.150 0.000 1.186 159 A CA 1.424 53.534 52.037 0.122 0.000 0.624 159 A CB -0.423 18.620 19.000 0.071 0.000 0.822 159 A HN 0.408 nan 8.150 nan 0.000 0.444 160 E N -0.010 120.259 120.200 0.114 0.000 2.152 160 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 160 E C 1.822 178.516 176.600 0.157 0.000 0.983 160 E CA 1.134 57.617 56.400 0.140 0.000 0.818 160 E CB -0.354 29.394 29.700 0.080 0.000 0.758 160 E HN 0.787 nan 8.360 nan 0.000 0.467 161 E N 0.502 120.768 120.200 0.109 0.000 2.150 161 E HA -0.099 4.250 4.350 -0.000 0.000 0.193 161 E C 2.157 178.808 176.600 0.084 0.000 0.985 161 E CA 0.783 57.229 56.400 0.077 0.000 0.814 161 E CB 0.155 29.885 29.700 0.050 0.000 0.752 161 E HN 0.010 nan 8.360 nan 0.000 0.466 162 V N 0.802 120.790 119.914 0.123 0.000 2.346 162 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 162 V C 1.904 178.080 176.094 0.136 0.000 1.037 162 V CA 1.227 63.595 62.300 0.113 0.000 1.029 162 V CB -0.511 31.395 31.823 0.138 0.000 0.663 162 V HN 0.530 nan 8.190 nan 0.000 0.454 163 W N 1.494 122.810 121.300 0.027 0.000 2.333 163 W HA -0.210 4.449 4.660 -0.000 0.000 0.316 163 W C 2.638 179.162 176.519 0.009 0.000 1.215 163 W CA 2.017 59.375 57.345 0.023 0.000 1.278 163 W CB -0.286 29.192 29.460 0.030 0.000 1.154 163 W HN 0.178 nan 8.180 nan 0.000 0.486 164 R N -0.160 120.426 120.500 0.142 0.000 2.081 164 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 164 R C 1.709 177.968 176.300 -0.067 0.000 1.131 164 R CA 1.871 57.988 56.100 0.028 0.000 0.960 164 R CB -0.649 29.700 30.300 0.082 0.000 0.856 164 R HN 0.066 nan 8.270 nan 0.000 0.436 165 D N -0.487 119.887 120.400 -0.044 0.000 2.194 165 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 165 D C 1.703 177.945 176.300 -0.096 0.000 0.964 165 D CA 1.497 55.461 54.000 -0.061 0.000 0.846 165 D CB 0.000 40.775 40.800 -0.042 0.000 0.962 165 D HN 0.322 nan 8.370 nan 0.000 0.490 166 T N -2.406 112.070 114.554 -0.130 0.000 3.107 166 T HA 0.041 4.391 4.350 -0.000 0.000 0.249 166 T C 0.485 175.029 174.700 -0.259 0.000 1.096 166 T CA 0.383 62.383 62.100 -0.166 0.000 1.012 166 T CB 0.160 68.936 68.868 -0.153 0.000 0.977 166 T HN -0.071 nan 8.240 nan 0.000 0.527 167 D N 0.971 121.186 120.400 -0.308 0.000 2.772 167 D HA -0.139 4.501 4.640 -0.000 0.000 0.233 167 D C 1.225 177.157 176.300 -0.613 0.000 1.143 167 D CA 1.404 55.186 54.000 -0.364 0.000 0.700 167 D CB -1.579 39.093 40.800 -0.213 0.000 1.076 167 D HN 0.870 nan 8.370 nan 0.000 0.430 168 G N -0.361 107.772 108.800 -1.111 0.000 2.189 168 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.267 168 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.267 168 G C 1.115 175.565 174.900 -0.751 0.000 0.975 168 G CA 0.774 44.855 45.100 -1.699 0.000 0.644 168 G HN 0.545 nan 8.290 nan 0.000 0.537 169 K N -0.121 120.020 120.400 -0.432 0.000 2.418 169 K HA 0.238 4.558 4.320 -0.000 0.000 0.195 169 K C 1.437 177.945 176.600 -0.154 0.000 1.035 169 K CA 0.446 56.595 56.287 -0.229 0.000 1.003 169 K CB 0.445 32.844 32.500 -0.169 0.000 0.793 169 K HN 0.473 nan 8.250 nan 0.000 0.494 170 V N 2.942 122.764 119.914 -0.152 0.000 2.681 170 V HA -0.141 3.978 4.120 -0.000 0.000 0.306 170 V C 0.493 176.551 176.094 -0.059 0.000 1.077 170 V CA 1.001 63.255 62.300 -0.078 0.000 1.224 170 V CB 0.405 32.216 31.823 -0.021 0.000 0.879 170 V HN 0.251 nan 8.190 nan 0.000 0.494 171 D N 5.207 125.557 120.400 -0.085 0.000 2.514 171 D HA 0.284 4.924 4.640 -0.000 0.000 0.249 171 D C 0.136 176.326 176.300 -0.184 0.000 1.036 171 D CA 0.709 54.650 54.000 -0.098 0.000 0.911 171 D CB 0.850 41.604 40.800 -0.076 0.000 1.145 171 D HN 0.517 nan 8.370 nan 0.000 0.495 172 I N 0.959 121.411 120.570 -0.197 0.000 2.686 172 I HA 0.250 4.420 4.170 -0.000 0.000 0.295 172 I C -0.980 174.986 176.117 -0.252 0.000 1.114 172 I CA -0.861 60.271 61.300 -0.279 0.000 1.038 172 I CB 3.353 41.251 38.000 -0.171 0.000 1.238 172 I HN -0.386 nan 8.210 nan 0.000 0.420 173 V N 6.018 125.727 119.914 -0.342 0.000 2.487 173 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 173 V C -0.380 175.699 176.094 -0.024 0.000 1.028 173 V CA -0.685 61.547 62.300 -0.115 0.000 0.860 173 V CB 2.055 33.909 31.823 0.052 0.000 0.991 173 V HN 0.396 nan 8.190 nan 0.000 0.427 174 V N 3.575 123.490 119.914 0.003 0.000 2.459 174 V HA 0.952 5.071 4.120 -0.000 0.000 0.295 174 V C 0.130 176.242 176.094 0.032 0.000 1.029 174 V CA -0.362 61.947 62.300 0.016 0.000 0.874 174 V CB 1.577 33.398 31.823 -0.003 0.000 0.985 174 V HN 1.068 nan 8.190 nan 0.000 0.438 175 A N 3.077 125.918 122.820 0.034 0.000 2.513 175 A HA 0.773 5.092 4.320 -0.000 0.000 0.296 175 A C -0.028 177.563 177.584 0.011 0.000 1.052 175 A CA -0.048 52.003 52.037 0.023 0.000 0.714 175 A CB 1.254 20.268 19.000 0.023 0.000 1.279 175 A HN 1.202 nan 8.150 nan 0.000 0.397 176 G N 0.070 108.873 108.800 0.006 0.000 2.554 176 G HA2 0.488 4.448 3.960 -0.000 0.000 0.238 176 G HA3 0.488 4.448 3.960 -0.000 0.000 0.238 176 G C -0.451 174.445 174.900 -0.006 0.000 1.259 176 G CA -0.058 45.041 45.100 -0.001 0.000 0.843 176 G HN 1.153 nan 8.290 nan 0.000 0.582 177 V N 2.264 122.171 119.914 -0.012 0.000 2.350 177 V HA 0.540 4.660 4.120 -0.000 0.000 0.285 177 V C 1.011 177.103 176.094 -0.004 0.000 1.014 177 V CA 0.372 62.664 62.300 -0.014 0.000 0.831 177 V CB 1.041 32.853 31.823 -0.017 0.000 1.000 177 V HN 0.975 nan 8.190 nan 0.000 0.433 178 G N 3.070 111.875 108.800 0.008 0.000 2.765 178 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.218 178 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.218 178 G C 1.402 176.359 174.900 0.094 0.000 1.271 178 G CA 1.088 46.217 45.100 0.049 0.000 0.865 178 G HN 0.661 nan 8.290 nan 0.000 0.604 179 T N -2.479 112.045 114.554 -0.050 0.000 3.054 179 T HA 0.349 4.699 4.350 -0.000 0.000 0.259 179 T C 1.942 176.653 174.700 0.017 0.000 1.092 179 T CA 1.168 63.221 62.100 -0.078 0.000 1.121 179 T CB 0.114 68.769 68.868 -0.354 0.000 0.912 179 T HN 1.599 nan 8.240 nan 0.000 0.489 180 G N 0.388 109.178 108.800 -0.016 0.000 2.148 180 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 180 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 180 G C 1.056 175.926 174.900 -0.049 0.000 0.981 180 G CA 0.157 45.243 45.100 -0.023 0.000 0.670 180 G HN 0.925 nan 8.290 nan 0.000 0.528 181 G N -0.390 108.377 108.800 -0.054 0.000 2.402 181 G HA2 0.041 4.001 3.960 -0.000 0.000 0.216 181 G HA3 0.041 4.001 3.960 -0.000 0.000 0.216 181 G C 1.639 176.427 174.900 -0.187 0.000 1.162 181 G CA 2.302 47.391 45.100 -0.018 0.000 0.777 181 G HN 0.596 nan 8.290 nan 0.000 0.539 182 T N 1.078 115.375 114.554 -0.429 0.000 2.643 182 T HA -0.089 4.261 4.350 -0.000 0.000 0.264 182 T C 2.271 176.759 174.700 -0.353 0.000 1.045 182 T CA 1.035 62.656 62.100 -0.798 0.000 1.155 182 T CB -0.219 68.358 68.868 -0.486 0.000 0.863 182 T HN 0.190 nan 8.240 nan 0.000 0.420 183 I N 0.708 121.170 120.570 -0.179 0.000 2.226 183 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 183 I C 2.400 178.428 176.117 -0.148 0.000 1.100 183 I CA 1.301 62.547 61.300 -0.091 0.000 1.374 183 I CB -0.246 37.743 38.000 -0.019 0.000 1.057 183 I HN 0.284 nan 8.210 nan 0.000 0.413 184 T N 0.269 114.745 114.554 -0.130 0.000 2.674 184 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 184 T C 1.719 176.341 174.700 -0.130 0.000 1.039 184 T CA 1.441 63.464 62.100 -0.128 0.000 1.150 184 T CB -0.888 67.941 68.868 -0.066 0.000 0.864 184 T HN 0.602 nan 8.240 nan 0.000 0.427 185 G N 1.056 109.815 108.800 -0.068 0.000 2.440 185 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 185 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 185 G C 1.701 176.576 174.900 -0.042 0.000 1.154 185 G CA 1.096 46.195 45.100 -0.002 0.000 0.767 185 G HN 0.448 nan 8.290 nan 0.000 0.552 186 V N 1.403 121.275 119.914 -0.070 0.000 2.358 186 V HA -0.060 4.060 4.120 -0.000 0.000 0.246 186 V C 3.304 179.278 176.094 -0.200 0.000 1.047 186 V CA 1.898 64.178 62.300 -0.034 0.000 1.035 186 V CB -0.864 30.996 31.823 0.062 0.000 0.658 186 V HN 0.472 nan 8.190 nan 0.000 0.452 187 A N -0.786 121.696 122.820 -0.564 0.000 1.933 187 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 187 A C 2.191 179.472 177.584 -0.504 0.000 1.175 187 A CA 1.908 53.253 52.037 -1.154 0.000 0.628 187 A CB -0.499 17.719 19.000 -1.302 0.000 0.814 187 A HN 0.613 nan 8.150 nan 0.000 0.444 188 Q N -0.715 118.913 119.800 -0.288 0.000 2.096 188 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 188 Q C 2.130 178.051 176.000 -0.131 0.000 0.982 188 Q CA 1.878 57.581 55.803 -0.166 0.000 0.850 188 Q CB -0.267 28.407 28.738 -0.108 0.000 0.901 188 Q HN 0.530 nan 8.270 nan 0.000 0.422 189 V N 0.320 120.164 119.914 -0.116 0.000 2.331 189 V HA -0.176 3.944 4.120 -0.000 0.000 0.242 189 V C 2.084 178.102 176.094 -0.127 0.000 1.034 189 V CA 1.178 63.410 62.300 -0.113 0.000 1.027 189 V CB -0.301 31.470 31.823 -0.087 0.000 0.667 189 V HN 0.337 nan 8.190 nan 0.000 0.457 190 I N -0.037 120.516 120.570 -0.028 0.000 2.226 190 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 190 I C 2.561 178.765 176.117 0.145 0.000 1.100 190 I CA 1.700 63.067 61.300 0.111 0.000 1.374 190 I CB -0.454 37.794 38.000 0.413 0.000 1.057 190 I HN 0.289 nan 8.210 nan 0.000 0.413 191 K N 0.936 121.421 120.400 0.143 0.000 2.147 191 K HA -0.254 4.066 4.320 -0.000 0.000 0.205 191 K C 2.038 178.664 176.600 0.042 0.000 1.049 191 K CA 1.712 58.094 56.287 0.158 0.000 0.936 191 K CB 0.038 32.595 32.500 0.096 0.000 0.722 191 K HN 0.326 nan 8.250 nan 0.000 0.446 192 E N 0.456 120.635 120.200 -0.035 0.000 2.028 192 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 192 E C 2.079 178.631 176.600 -0.080 0.000 0.984 192 E CA 0.996 57.362 56.400 -0.056 0.000 0.800 192 E CB -0.058 29.594 29.700 -0.079 0.000 0.758 192 E HN 0.134 nan 8.360 nan 0.000 0.448 193 R N 0.333 120.732 120.500 -0.168 0.000 2.103 193 R HA -0.073 4.267 4.340 -0.000 0.000 0.242 193 R C 0.667 176.905 176.300 -0.104 0.000 1.142 193 R CA 1.515 57.447 56.100 -0.281 0.000 0.960 193 R CB 0.039 29.900 30.300 -0.731 0.000 0.858 193 R HN -0.063 nan 8.270 nan 0.000 0.439 194 K N -0.646 119.767 120.400 0.021 0.000 2.756 194 K HA 0.211 4.531 4.320 -0.000 0.000 0.218 194 K C -2.421 174.259 176.600 0.133 0.000 1.057 194 K CA -1.605 54.776 56.287 0.157 0.000 1.056 194 K CB 1.746 34.457 32.500 0.351 0.000 1.235 194 K HN -0.127 nan 8.250 nan 0.000 0.547 195 P HA -0.131 nan 4.420 nan 0.000 0.228 195 P C 0.811 178.163 177.300 0.087 0.000 1.151 195 P CA 0.928 64.078 63.100 0.083 0.000 0.770 195 P CB 0.277 32.009 31.700 0.053 0.000 0.786 196 S N -1.491 114.257 115.700 0.079 0.000 2.496 196 S HA 0.193 4.663 4.470 -0.000 0.000 0.224 196 S C 1.189 175.810 174.600 0.035 0.000 0.996 196 S CA -0.036 58.196 58.200 0.052 0.000 0.927 196 S CB -0.900 62.324 63.200 0.039 0.000 0.774 196 S HN 0.128 nan 8.310 nan 0.000 0.524 197 A N 2.561 125.418 122.820 0.061 0.000 2.531 197 A HA 0.493 4.813 4.320 -0.000 0.000 0.236 197 A C 0.411 177.925 177.584 -0.117 0.000 1.062 197 A CA -0.054 51.959 52.037 -0.040 0.000 0.760 197 A CB 0.170 19.212 19.000 0.070 0.000 0.995 197 A HN 0.363 nan 8.150 nan 0.000 0.501 198 R N 0.232 120.489 120.500 -0.405 0.000 2.750 198 R HA 0.638 4.978 4.340 -0.000 0.000 0.281 198 R C -1.835 174.063 176.300 -0.669 0.000 0.972 198 R CA -0.531 55.388 56.100 -0.303 0.000 0.912 198 R CB 1.316 31.535 30.300 -0.135 0.000 1.187 198 R HN 0.613 nan 8.270 nan 0.000 0.464 199 F N 0.454 120.409 119.950 0.009 0.000 2.539 199 F HA 0.378 4.905 4.527 -0.000 0.000 0.328 199 F C -0.073 175.726 175.800 -0.002 0.000 1.148 199 F CA -0.891 57.111 58.000 0.004 0.000 0.940 199 F CB 1.962 40.964 39.000 0.003 0.000 1.194 199 F HN -0.050 nan 8.300 nan 0.000 0.438 200 V N 3.514 123.490 119.914 0.102 0.000 2.347 200 V HA 0.708 4.828 4.120 -0.000 0.000 0.280 200 V C 0.170 176.299 176.094 0.058 0.000 1.021 200 V CA -0.854 61.480 62.300 0.056 0.000 0.847 200 V CB 1.181 33.010 31.823 0.009 0.000 0.990 200 V HN 0.855 nan 8.190 nan 0.000 0.444 201 A N 5.207 128.055 122.820 0.046 0.000 2.327 201 A HA 0.763 5.082 4.320 -0.000 0.000 0.283 201 A C -0.382 177.204 177.584 0.004 0.000 1.127 201 A CA -0.349 51.703 52.037 0.025 0.000 0.810 201 A CB 0.863 19.873 19.000 0.017 0.000 1.066 201 A HN 0.688 nan 8.150 nan 0.000 0.492 202 V N 2.803 122.713 119.914 -0.006 0.000 2.495 202 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 202 V C -0.124 175.946 176.094 -0.041 0.000 1.031 202 V CA -0.423 61.864 62.300 -0.021 0.000 0.871 202 V CB 1.273 33.085 31.823 -0.017 0.000 0.988 202 V HN 1.103 nan 8.190 nan 0.000 0.432 203 E N 4.796 124.960 120.200 -0.060 0.000 2.408 203 E HA 0.650 5.000 4.350 -0.000 0.000 0.275 203 E C -3.173 173.345 176.600 -0.135 0.000 0.935 203 E CA -2.595 53.745 56.400 -0.100 0.000 0.775 203 E CB 2.558 32.201 29.700 -0.094 0.000 1.277 203 E HN 0.350 nan 8.360 nan 0.000 0.455 204 P HA 0.041 nan 4.420 nan 0.000 0.268 204 P C 0.196 177.402 177.300 -0.156 0.000 1.204 204 P CA 0.233 63.184 63.100 -0.248 0.000 0.768 204 P CB 1.079 32.447 31.700 -0.554 0.000 0.842 205 A N 4.283 127.045 122.820 -0.096 0.000 1.986 205 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 205 A C 2.030 179.582 177.584 -0.053 0.000 1.171 205 A CA 2.192 54.192 52.037 -0.061 0.000 0.640 205 A CB -1.505 17.471 19.000 -0.040 0.000 0.811 205 A HN 0.552 nan 8.150 nan 0.000 0.451 206 A N -1.839 120.948 122.820 -0.055 0.000 2.167 206 A HA 0.288 4.608 4.320 -0.000 0.000 0.214 206 A C 1.406 178.982 177.584 -0.012 0.000 1.151 206 A CA 1.310 53.339 52.037 -0.013 0.000 0.735 206 A CB -0.207 18.816 19.000 0.039 0.000 0.802 206 A HN 0.643 nan 8.150 nan 0.000 0.467 207 S N 0.290 115.942 115.700 -0.081 0.000 2.486 207 S HA 0.382 4.852 4.470 -0.000 0.000 0.144 207 S C -3.035 171.513 174.600 -0.087 0.000 1.542 207 S CA -0.909 57.255 58.200 -0.060 0.000 1.262 207 S CB 0.758 63.940 63.200 -0.030 0.000 1.462 207 S HN 0.163 nan 8.310 nan 0.000 0.381 208 P HA 0.250 nan 4.420 nan 0.000 0.214 208 P C 1.025 178.303 177.300 -0.036 0.000 1.826 208 P CA -0.209 62.859 63.100 -0.054 0.000 0.977 208 P CB 0.592 32.268 31.700 -0.040 0.000 1.930 209 V N 1.133 121.023 119.914 -0.040 0.000 2.427 209 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 209 V C 2.425 178.510 176.094 -0.016 0.000 1.051 209 V CA 1.643 63.931 62.300 -0.021 0.000 1.048 209 V CB -0.839 30.970 31.823 -0.025 0.000 0.666 209 V HN 0.265 nan 8.190 nan 0.000 0.456 210 L N -0.300 120.907 121.223 -0.027 0.000 2.217 210 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 210 L C 2.281 179.145 176.870 -0.009 0.000 1.107 210 L CA 1.126 55.957 54.840 -0.015 0.000 0.783 210 L CB -0.472 41.575 42.059 -0.020 0.000 0.919 210 L HN 0.263 nan 8.230 nan 0.000 0.442 211 S N -0.335 115.356 115.700 -0.015 0.000 2.603 211 S HA 0.130 4.600 4.470 -0.000 0.000 0.220 211 S C 1.437 176.033 174.600 -0.006 0.000 0.967 211 S CA 0.749 58.943 58.200 -0.011 0.000 0.920 211 S CB 0.256 63.446 63.200 -0.016 0.000 0.773 211 S HN 0.670 nan 8.310 nan 0.000 0.529 212 G N 0.789 109.587 108.800 -0.004 0.000 2.159 212 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.227 212 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.227 212 G C 0.280 175.180 174.900 0.001 0.000 0.986 212 G CA -0.283 44.817 45.100 0.001 0.000 0.651 212 G HN 0.780 nan 8.290 nan 0.000 0.523 213 G N -0.968 107.830 108.800 -0.004 0.000 2.537 213 G HA2 0.594 4.554 3.960 -0.000 0.000 0.297 213 G HA3 0.594 4.554 3.960 -0.000 0.000 0.297 213 G C -0.036 174.866 174.900 0.002 0.000 1.310 213 G CA -0.385 44.714 45.100 -0.003 0.000 1.027 213 G HN 0.431 nan 8.290 nan 0.000 0.505 214 Q N -0.426 119.376 119.800 0.005 0.000 2.227 214 Q HA 0.275 4.615 4.340 -0.000 0.000 0.245 214 Q C 0.303 176.311 176.000 0.014 0.000 0.926 214 Q CA -0.609 55.201 55.803 0.012 0.000 0.895 214 Q CB 1.676 30.421 28.738 0.013 0.000 1.230 214 Q HN 0.631 nan 8.270 nan 0.000 0.450 215 K N -0.002 120.413 120.400 0.024 0.000 2.276 215 K HA 0.552 4.872 4.320 -0.000 0.000 0.259 215 K C -0.300 176.326 176.600 0.043 0.000 1.001 215 K CA -0.159 56.148 56.287 0.034 0.000 0.927 215 K CB 0.605 33.135 32.500 0.050 0.000 0.969 215 K HN 0.658 nan 8.250 nan 0.000 0.490 216 G N 1.341 110.182 108.800 0.069 0.000 2.646 216 G HA2 0.366 4.326 3.960 -0.000 0.000 0.291 216 G HA3 0.366 4.326 3.960 -0.000 0.000 0.291 216 G C -3.067 171.909 174.900 0.127 0.000 1.445 216 G CA -1.241 43.903 45.100 0.075 0.000 0.814 216 G HN 0.536 nan 8.290 nan 0.000 0.495 217 P HA 0.344 nan 4.420 nan 0.000 0.276 217 P C -0.969 176.388 177.300 0.095 0.000 1.230 217 P CA 0.261 63.385 63.100 0.039 0.000 0.776 217 P CB 0.736 32.439 31.700 0.006 0.000 0.888 218 H N 0.641 119.713 119.070 0.004 0.000 3.037 218 H HA 0.513 5.069 4.556 -0.000 0.000 0.355 218 H C -2.394 172.939 175.328 0.007 0.000 1.263 218 H CA -1.575 54.473 56.048 0.000 0.000 1.129 218 H CB 0.298 30.058 29.762 -0.005 0.000 1.861 218 H HN 0.104 nan 8.280 nan 0.000 0.546 219 P HA 0.164 nan 4.420 nan 0.000 0.255 219 P C -0.015 177.341 177.300 0.095 0.000 1.248 219 P CA 0.241 63.355 63.100 0.022 0.000 0.807 219 P CB 0.446 32.161 31.700 0.026 0.000 1.150 220 I N 1.404 122.164 120.570 0.317 0.000 2.270 220 I HA 0.056 4.226 4.170 -0.000 0.000 0.294 220 I C 0.433 176.701 176.117 0.251 0.000 1.164 220 I CA -0.275 61.179 61.300 0.257 0.000 1.680 220 I CB -0.811 37.289 38.000 0.167 0.000 1.494 220 I HN -0.085 nan 8.210 nan 0.000 0.767 221 Q N 3.825 123.725 119.800 0.166 0.000 2.286 221 Q HA 0.160 4.500 4.340 -0.000 0.000 0.290 221 Q C 1.279 177.391 176.000 0.186 0.000 1.049 221 Q CA 0.824 56.725 55.803 0.164 0.000 0.923 221 Q CB 0.672 29.541 28.738 0.217 0.000 1.183 221 Q HN 0.921 nan 8.270 nan 0.000 0.383 222 G N 2.166 111.064 108.800 0.163 0.000 2.313 222 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 222 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 222 G C 0.176 175.156 174.900 0.133 0.000 1.023 222 G CA 0.071 45.258 45.100 0.144 0.000 0.626 222 G HN 0.718 nan 8.290 nan 0.000 0.503 223 I N -2.606 118.058 120.570 0.157 0.000 3.264 223 I HA 0.790 4.960 4.170 -0.000 0.000 0.309 223 I C 1.071 177.266 176.117 0.131 0.000 1.099 223 I CA -0.643 60.715 61.300 0.098 0.000 0.989 223 I CB 1.807 39.825 38.000 0.029 0.000 1.250 223 I HN 1.632 nan 8.210 nan 0.000 0.478 224 G N 1.604 110.389 108.800 -0.024 0.000 2.374 224 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.289 224 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.289 224 G C 0.622 175.580 174.900 0.096 0.000 1.004 224 G CA 0.391 45.445 45.100 -0.077 0.000 1.292 224 G HN 1.357 nan 8.290 nan 0.000 0.502 225 A N 0.141 122.894 122.820 -0.112 0.000 2.066 225 A HA 0.496 4.816 4.320 -0.000 0.000 0.218 225 A C 2.665 180.074 177.584 -0.292 0.000 1.157 225 A CA 1.951 53.831 52.037 -0.261 0.000 0.670 225 A CB -0.217 18.389 19.000 -0.658 0.000 0.804 225 A HN 2.724 nan 8.150 nan 0.000 0.453 226 G N -2.454 106.197 108.800 -0.248 0.000 2.144 226 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 226 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 226 G C 0.037 174.971 174.900 0.056 0.000 0.988 226 G CA 0.209 45.283 45.100 -0.043 0.000 0.659 226 G HN 1.564 nan 8.290 nan 0.000 0.522 227 F N -2.476 117.460 119.950 -0.022 0.000 2.773 227 F HA 0.697 5.224 4.527 0.000 0.000 0.314 227 F C -0.486 175.310 175.800 -0.008 0.000 1.160 227 F CA -1.811 56.170 58.000 -0.032 0.000 0.920 227 F CB 0.987 39.944 39.000 -0.072 0.000 1.323 227 F HN 0.164 nan 8.300 nan 0.000 0.457 228 V N 2.316 122.377 119.914 0.244 0.000 2.372 228 V HA 0.355 4.475 4.120 -0.000 0.000 0.261 228 V C -2.216 174.058 176.094 0.301 0.000 1.055 228 V CA -1.462 60.933 62.300 0.159 0.000 0.930 228 V CB 0.188 32.077 31.823 0.110 0.000 1.031 228 V HN 0.526 nan 8.190 nan 0.000 0.479 229 P HA 0.218 nan 4.420 nan 0.000 0.271 229 P C -2.052 175.397 177.300 0.249 0.000 1.220 229 P CA -1.440 61.905 63.100 0.409 0.000 0.768 229 P CB 0.323 32.270 31.700 0.412 0.000 0.848 230 P HA -0.171 nan 4.420 nan 0.000 0.217 230 P C 1.457 178.821 177.300 0.107 0.000 1.148 230 P CA 0.958 64.136 63.100 0.129 0.000 0.834 230 P CB 0.006 31.770 31.700 0.107 0.000 0.783 231 V N -1.182 118.810 119.914 0.130 0.000 2.667 231 V HA -0.102 4.018 4.120 -0.000 0.000 0.252 231 V C 1.329 177.456 176.094 0.055 0.000 1.065 231 V CA 0.414 62.764 62.300 0.083 0.000 1.083 231 V CB -0.734 31.136 31.823 0.079 0.000 0.692 231 V HN 0.049 nan 8.190 nan 0.000 0.468 232 L N 1.116 122.378 121.223 0.066 0.000 2.453 232 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 232 L C -0.115 176.768 176.870 0.021 0.000 1.182 232 L CA 0.372 55.232 54.840 0.034 0.000 0.858 232 L CB 0.520 42.604 42.059 0.042 0.000 1.120 232 L HN 0.086 nan 8.230 nan 0.000 0.474 233 D N 3.085 123.482 120.400 -0.004 0.000 2.467 233 D HA 0.196 4.835 4.640 -0.000 0.000 0.220 233 D C 0.589 176.882 176.300 -0.011 0.000 1.103 233 D CA -0.063 53.931 54.000 -0.010 0.000 0.886 233 D CB 0.998 41.781 40.800 -0.028 0.000 1.025 233 D HN 0.666 nan 8.370 nan 0.000 0.514 234 Q N 1.572 121.374 119.800 0.004 0.000 2.364 234 Q HA -0.107 4.233 4.340 -0.000 0.000 0.207 234 Q C 0.914 176.919 176.000 0.007 0.000 0.970 234 Q CA 0.752 56.560 55.803 0.008 0.000 0.888 234 Q CB 0.264 29.011 28.738 0.015 0.000 0.951 234 Q HN 0.444 nan 8.270 nan 0.000 0.469 235 D N 0.361 120.761 120.400 0.001 0.000 2.264 235 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 235 D C 1.329 177.630 176.300 0.001 0.000 0.966 235 D CA 0.867 54.868 54.000 0.002 0.000 0.864 235 D CB 0.152 40.950 40.800 -0.002 0.000 0.933 235 D HN 0.229 nan 8.370 nan 0.000 0.499 236 L N -0.463 120.749 121.223 -0.018 0.000 2.354 236 L HA 0.161 4.501 4.340 -0.000 0.000 0.212 236 L C 0.455 177.333 176.870 0.012 0.000 1.091 236 L CA -0.106 54.710 54.840 -0.040 0.000 0.828 236 L CB 0.350 42.329 42.059 -0.133 0.000 0.973 236 L HN -0.150 nan 8.230 nan 0.000 0.461 237 V N 1.155 121.085 119.914 0.027 0.000 2.572 237 V HA -0.043 4.077 4.120 -0.000 0.000 0.291 237 V C 0.714 176.858 176.094 0.085 0.000 1.039 237 V CA 0.226 62.572 62.300 0.077 0.000 1.055 237 V CB 1.169 33.020 31.823 0.047 0.000 0.969 237 V HN 0.235 nan 8.190 nan 0.000 0.482 238 D N 2.823 123.292 120.400 0.116 0.000 2.338 238 D HA 0.107 4.746 4.640 -0.000 0.000 0.208 238 D C 0.645 176.974 176.300 0.049 0.000 0.997 238 D CA 0.577 54.626 54.000 0.081 0.000 0.880 238 D CB 1.197 42.052 40.800 0.090 0.000 0.980 238 D HN 0.738 nan 8.370 nan 0.000 0.509 239 E N 0.305 120.533 120.200 0.046 0.000 2.363 239 E HA 0.346 4.696 4.350 -0.000 0.000 0.281 239 E C -1.604 175.009 176.600 0.022 0.000 0.953 239 E CA -0.504 55.911 56.400 0.025 0.000 0.778 239 E CB 1.883 31.592 29.700 0.014 0.000 1.220 239 E HN -0.171 nan 8.360 nan 0.000 0.431 240 I N 4.365 124.941 120.570 0.011 0.000 2.392 240 I HA 0.425 4.595 4.170 -0.000 0.000 0.295 240 I C -0.280 175.833 176.117 -0.006 0.000 0.985 240 I CA -0.530 60.772 61.300 0.002 0.000 1.221 240 I CB 1.385 39.383 38.000 -0.004 0.000 1.366 240 I HN 0.410 nan 8.210 nan 0.000 0.467 241 I N 4.540 125.104 120.570 -0.011 0.000 2.465 241 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 241 I C 0.013 176.113 176.117 -0.028 0.000 1.014 241 I CA -0.556 60.734 61.300 -0.017 0.000 1.093 241 I CB 2.216 40.206 38.000 -0.015 0.000 1.267 241 I HN 0.577 nan 8.210 nan 0.000 0.431 242 T N 3.418 117.954 114.554 -0.031 0.000 2.837 242 T HA 0.684 5.033 4.350 -0.000 0.000 0.285 242 T C -0.459 174.217 174.700 -0.041 0.000 0.984 242 T CA -0.635 61.439 62.100 -0.044 0.000 1.049 242 T CB 1.583 70.424 68.868 -0.044 0.000 0.947 242 T HN 0.216 nan 8.240 nan 0.000 0.472 243 V N 2.647 122.530 119.914 -0.051 0.000 2.540 243 V HA 0.709 4.829 4.120 -0.000 0.000 0.302 243 V C 1.079 177.146 176.094 -0.045 0.000 1.035 243 V CA -0.872 61.402 62.300 -0.044 0.000 0.873 243 V CB 1.688 33.486 31.823 -0.042 0.000 0.992 243 V HN 1.251 nan 8.190 nan 0.000 0.428 244 G N 2.256 111.036 108.800 -0.034 0.000 2.569 244 G HA2 0.167 4.127 3.960 -0.000 0.000 0.249 244 G HA3 0.167 4.127 3.960 -0.000 0.000 0.249 244 G C 0.700 175.585 174.900 -0.026 0.000 1.216 244 G CA -0.351 44.733 45.100 -0.027 0.000 0.845 244 G HN 0.691 nan 8.290 nan 0.000 0.568 245 N N 0.291 118.982 118.700 -0.015 0.000 2.084 245 N HA -0.114 4.625 4.740 -0.000 0.000 0.190 245 N C 1.995 177.488 175.510 -0.028 0.000 1.030 245 N CA 1.300 54.343 53.050 -0.011 0.000 0.849 245 N CB -0.147 38.343 38.487 0.005 0.000 1.012 245 N HN 0.739 nan 8.380 nan 0.000 0.423 246 E N 0.499 120.684 120.200 -0.026 0.000 2.077 246 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 246 E C 1.056 177.634 176.600 -0.038 0.000 0.989 246 E CA 0.961 57.342 56.400 -0.032 0.000 0.800 246 E CB -0.029 29.657 29.700 -0.023 0.000 0.746 246 E HN 0.325 nan 8.360 nan 0.000 0.452 247 D N 0.434 120.814 120.400 -0.033 0.000 2.084 247 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 247 D C 1.905 178.178 176.300 -0.045 0.000 0.990 247 D CA 1.350 55.329 54.000 -0.035 0.000 0.826 247 D CB -0.392 40.391 40.800 -0.029 0.000 0.971 247 D HN 0.145 nan 8.370 nan 0.000 0.453 248 A N 0.950 123.741 122.820 -0.049 0.000 1.873 248 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 248 A C 2.471 180.001 177.584 -0.090 0.000 1.193 248 A CA 1.353 53.352 52.037 -0.063 0.000 0.629 248 A CB -0.985 17.981 19.000 -0.057 0.000 0.826 248 A HN 0.230 nan 8.150 nan 0.000 0.447 249 L N -0.509 120.656 121.223 -0.097 0.000 1.994 249 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 249 L C 2.474 179.272 176.870 -0.120 0.000 1.071 249 L CA 1.477 56.236 54.840 -0.135 0.000 0.745 249 L CB -0.783 41.203 42.059 -0.122 0.000 0.892 249 L HN 0.400 nan 8.230 nan 0.000 0.431 250 N N -0.132 118.520 118.700 -0.079 0.000 2.069 250 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 250 N C 1.834 177.313 175.510 -0.052 0.000 1.031 250 N CA 1.373 54.388 53.050 -0.058 0.000 0.852 250 N CB -0.520 37.944 38.487 -0.038 0.000 1.018 250 N HN 0.136 nan 8.380 nan 0.000 0.423 251 V N 1.542 121.425 119.914 -0.052 0.000 2.453 251 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 251 V C 2.425 178.490 176.094 -0.048 0.000 1.048 251 V CA 1.478 63.755 62.300 -0.039 0.000 1.049 251 V CB -0.921 30.883 31.823 -0.032 0.000 0.672 251 V HN 0.274 nan 8.190 nan 0.000 0.457 252 A N 0.236 123.005 122.820 -0.085 0.000 1.908 252 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 252 A C 2.395 179.928 177.584 -0.086 0.000 1.181 252 A CA 1.954 53.923 52.037 -0.113 0.000 0.627 252 A CB -0.476 18.397 19.000 -0.211 0.000 0.818 252 A HN 0.516 nan 8.150 nan 0.000 0.445 253 R N -0.946 119.502 120.500 -0.087 0.000 2.075 253 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 253 R C 2.456 178.763 176.300 0.012 0.000 1.126 253 R CA 1.336 57.420 56.100 -0.026 0.000 0.963 253 R CB -0.283 29.997 30.300 -0.033 0.000 0.858 253 R HN 0.495 nan 8.270 nan 0.000 0.435 254 R N 0.622 121.121 120.500 -0.002 0.000 2.092 254 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 254 R C 2.365 178.677 176.300 0.020 0.000 1.119 254 R CA 1.032 57.138 56.100 0.009 0.000 0.970 254 R CB -0.374 29.927 30.300 0.002 0.000 0.864 254 R HN 0.188 nan 8.270 nan 0.000 0.440 255 L N 0.257 121.492 121.223 0.019 0.000 2.042 255 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 255 L C 2.695 179.595 176.870 0.051 0.000 1.076 255 L CA 1.396 56.260 54.840 0.039 0.000 0.749 255 L CB -0.593 41.492 42.059 0.043 0.000 0.893 255 L HN 0.240 nan 8.230 nan 0.000 0.432 256 A N 0.151 122.998 122.820 0.046 0.000 1.873 256 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 256 A C 2.379 179.990 177.584 0.045 0.000 1.186 256 A CA 1.482 53.549 52.037 0.050 0.000 0.616 256 A CB -0.382 18.664 19.000 0.077 0.000 0.823 256 A HN 0.337 nan 8.150 nan 0.000 0.442 257 R N -0.842 119.684 120.500 0.043 0.000 2.200 257 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 257 R C 1.581 177.899 176.300 0.031 0.000 1.033 257 R CA 1.232 57.353 56.100 0.034 0.000 1.000 257 R CB 0.006 30.326 30.300 0.033 0.000 0.906 257 R HN 0.638 nan 8.270 nan 0.000 0.462 258 E N -0.470 119.750 120.200 0.033 0.000 2.399 258 E HA 0.016 4.366 4.350 -0.000 0.000 0.205 258 E C 1.085 177.707 176.600 0.038 0.000 0.906 258 E CA 0.200 56.618 56.400 0.030 0.000 0.998 258 E CB 0.669 30.383 29.700 0.024 0.000 1.002 258 E HN 0.140 nan 8.360 nan 0.000 0.501 259 E N -0.316 119.914 120.200 0.050 0.000 2.447 259 E HA 0.102 4.451 4.350 -0.000 0.000 0.204 259 E C 0.988 177.638 176.600 0.084 0.000 0.977 259 E CA 0.578 57.016 56.400 0.064 0.000 0.950 259 E CB 1.288 31.032 29.700 0.073 0.000 0.975 259 E HN 0.283 nan 8.360 nan 0.000 0.496 260 G N 2.031 110.879 108.800 0.079 0.000 2.160 260 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 260 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 260 G C 0.094 175.078 174.900 0.140 0.000 1.008 260 G CA 0.321 45.477 45.100 0.095 0.000 0.724 260 G HN 0.197 nan 8.290 nan 0.000 0.514 261 L N 0.310 121.618 121.223 0.140 0.000 2.297 261 L HA 0.516 4.856 4.340 -0.000 0.000 0.277 261 L C 0.359 177.286 176.870 0.095 0.000 1.040 261 L CA -0.979 53.983 54.840 0.203 0.000 0.867 261 L CB 1.378 43.577 42.059 0.234 0.000 1.244 261 L HN 0.144 nan 8.230 nan 0.000 0.433 262 L N 6.233 127.445 121.223 -0.019 0.000 2.312 262 L HA 0.429 4.769 4.340 -0.000 0.000 0.287 262 L C -0.089 176.543 176.870 -0.396 0.000 1.091 262 L CA -0.025 54.660 54.840 -0.258 0.000 0.846 262 L CB 0.706 42.444 42.059 -0.537 0.000 1.219 262 L HN 0.374 nan 8.230 nan 0.000 0.439 263 V N 2.132 121.956 119.914 -0.151 0.000 3.074 263 V HA 0.967 5.087 4.120 -0.000 0.000 0.314 263 V C 0.556 176.548 176.094 -0.169 0.000 1.117 263 V CA -0.279 61.988 62.300 -0.056 0.000 1.014 263 V CB 1.028 32.921 31.823 0.117 0.000 1.057 263 V HN 0.659 nan 8.190 nan 0.000 0.438 264 G N 0.108 108.787 108.800 -0.203 0.000 2.611 264 G HA2 0.396 4.356 3.960 -0.000 0.000 0.273 264 G HA3 0.396 4.356 3.960 -0.000 0.000 0.273 264 G C 0.647 175.210 174.900 -0.562 0.000 1.305 264 G CA -0.317 44.348 45.100 -0.725 0.000 1.010 264 G HN 0.894 nan 8.290 nan 0.000 0.509 265 I N 0.263 120.390 120.570 -0.738 0.000 2.315 265 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 265 I C 3.023 179.032 176.117 -0.181 0.000 1.117 265 I CA 1.725 62.799 61.300 -0.377 0.000 1.404 265 I CB -0.308 37.518 38.000 -0.291 0.000 1.071 265 I HN 0.548 nan 8.210 nan 0.000 0.419 266 S N 0.298 115.927 115.700 -0.118 0.000 2.423 266 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 266 S C 2.013 176.601 174.600 -0.020 0.000 1.014 266 S CA 1.462 59.646 58.200 -0.027 0.000 0.965 266 S CB -0.373 62.848 63.200 0.035 0.000 0.785 266 S HN 0.365 nan 8.310 nan 0.000 0.495 267 S N 1.257 116.939 115.700 -0.030 0.000 2.428 267 S HA 0.152 4.622 4.470 -0.000 0.000 0.230 267 S C 2.028 176.618 174.600 -0.018 0.000 1.014 267 S CA 0.787 58.990 58.200 0.005 0.000 0.957 267 S CB -0.872 62.352 63.200 0.041 0.000 0.784 267 S HN 0.755 nan 8.310 nan 0.000 0.499 268 G N 1.780 110.544 108.800 -0.060 0.000 2.414 268 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.215 268 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.215 268 G C 1.613 176.487 174.900 -0.043 0.000 1.188 268 G CA 0.782 45.846 45.100 -0.060 0.000 0.783 268 G HN 0.544 nan 8.290 nan 0.000 0.537 269 A N 1.440 124.232 122.820 -0.048 0.000 1.873 269 A HA 0.085 4.404 4.320 -0.000 0.000 0.218 269 A C 2.851 180.421 177.584 -0.024 0.000 1.193 269 A CA 2.863 54.878 52.037 -0.036 0.000 0.629 269 A CB -1.092 17.886 19.000 -0.037 0.000 0.826 269 A HN 0.985 nan 8.150 nan 0.000 0.447 270 A N -1.396 121.416 122.820 -0.013 0.000 1.978 270 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 270 A C 2.274 179.856 177.584 -0.003 0.000 1.170 270 A CA 2.420 54.455 52.037 -0.003 0.000 0.636 270 A CB -1.175 17.831 19.000 0.010 0.000 0.810 270 A HN 0.489 nan 8.150 nan 0.000 0.448 271 T N -0.649 113.903 114.554 -0.004 0.000 2.896 271 T HA -0.045 4.304 4.350 -0.000 0.000 0.263 271 T C 1.881 176.575 174.700 -0.009 0.000 1.050 271 T CA 1.148 63.247 62.100 -0.002 0.000 1.140 271 T CB -0.379 68.491 68.868 0.003 0.000 0.877 271 T HN 0.159 nan 8.240 nan 0.000 0.457 272 V N 2.174 122.078 119.914 -0.016 0.000 2.250 272 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 272 V C 2.945 179.030 176.094 -0.016 0.000 1.060 272 V CA 2.057 64.346 62.300 -0.018 0.000 1.030 272 V CB -1.309 30.500 31.823 -0.024 0.000 0.643 272 V HN 0.555 nan 8.190 nan 0.000 0.445 273 A N -0.277 122.533 122.820 -0.016 0.000 1.908 273 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 273 A C 2.402 179.977 177.584 -0.014 0.000 1.181 273 A CA 2.290 54.318 52.037 -0.015 0.000 0.627 273 A CB -0.827 18.165 19.000 -0.014 0.000 0.818 273 A HN 0.635 nan 8.150 nan 0.000 0.445 274 A N -0.679 122.134 122.820 -0.012 0.000 1.930 274 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 274 A C 2.200 179.775 177.584 -0.015 0.000 1.175 274 A CA 1.380 53.409 52.037 -0.014 0.000 0.627 274 A CB -0.492 18.503 19.000 -0.009 0.000 0.815 274 A HN 0.483 nan 8.150 nan 0.000 0.443 275 L N -0.815 120.401 121.223 -0.012 0.000 2.027 275 L HA -0.239 4.101 4.340 -0.000 0.000 0.206 275 L C 2.948 179.810 176.870 -0.013 0.000 1.074 275 L CA 1.524 56.357 54.840 -0.012 0.000 0.745 275 L CB -0.470 41.583 42.059 -0.010 0.000 0.898 275 L HN 0.514 nan 8.230 nan 0.000 0.433 276 Q N -0.899 118.892 119.800 -0.014 0.000 2.045 276 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 276 Q C 2.171 178.162 176.000 -0.015 0.000 0.991 276 Q CA 2.033 57.827 55.803 -0.014 0.000 0.851 276 Q CB -0.365 28.364 28.738 -0.014 0.000 0.911 276 Q HN 0.374 nan 8.270 nan 0.000 0.418 277 V N 0.932 120.836 119.914 -0.018 0.000 2.392 277 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 277 V C 2.134 178.215 176.094 -0.022 0.000 1.059 277 V CA 1.764 64.051 62.300 -0.021 0.000 1.051 277 V CB -0.879 30.929 31.823 -0.026 0.000 0.658 277 V HN 0.407 nan 8.190 nan 0.000 0.455 278 A N -0.471 122.336 122.820 -0.021 0.000 2.209 278 A HA -0.091 4.229 4.320 -0.000 0.000 0.212 278 A C 2.225 179.799 177.584 -0.017 0.000 1.158 278 A CA 0.924 52.949 52.037 -0.021 0.000 0.742 278 A CB -0.420 18.569 19.000 -0.019 0.000 0.790 278 A HN 0.544 nan 8.150 nan 0.000 0.472 279 R N -0.630 119.861 120.500 -0.015 0.000 2.300 279 R HA 0.124 4.464 4.340 -0.000 0.000 0.199 279 R C 0.031 176.323 176.300 -0.013 0.000 0.920 279 R CA -0.117 55.975 56.100 -0.013 0.000 1.046 279 R CB 0.177 30.470 30.300 -0.011 0.000 0.984 279 R HN 0.345 nan 8.270 nan 0.000 0.493 280 R N 1.188 121.679 120.500 -0.014 0.000 2.316 280 R HA 0.066 4.406 4.340 -0.000 0.000 0.314 280 R C -1.846 174.446 176.300 -0.014 0.000 1.069 280 R CA -1.549 54.543 56.100 -0.014 0.000 0.959 280 R CB 0.449 30.740 30.300 -0.015 0.000 0.987 280 R HN -0.092 nan 8.270 nan 0.000 0.446 281 P HA -0.289 nan 4.420 nan 0.000 0.216 281 P C 0.587 177.880 177.300 -0.012 0.000 1.157 281 P CA 1.504 64.598 63.100 -0.011 0.000 0.880 281 P CB 0.133 31.828 31.700 -0.009 0.000 0.791 282 E N -1.237 118.956 120.200 -0.012 0.000 2.396 282 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 282 E C 0.788 177.378 176.600 -0.017 0.000 1.023 282 E CA 0.882 57.274 56.400 -0.013 0.000 0.857 282 E CB -0.853 28.840 29.700 -0.011 0.000 0.775 282 E HN 0.278 nan 8.360 nan 0.000 0.525 283 N N 0.829 119.517 118.700 -0.019 0.000 2.235 283 N HA 0.166 4.906 4.740 -0.000 0.000 0.209 283 N C -0.400 175.096 175.510 -0.023 0.000 1.122 283 N CA 0.420 53.455 53.050 -0.024 0.000 0.845 283 N CB 0.813 39.283 38.487 -0.028 0.000 1.004 283 N HN 0.220 nan 8.380 nan 0.000 0.499 284 A N 0.295 123.103 122.820 -0.019 0.000 2.545 284 A HA 0.414 4.734 4.320 -0.000 0.000 0.253 284 A C 1.475 179.047 177.584 -0.020 0.000 1.074 284 A CA 0.780 52.806 52.037 -0.018 0.000 0.760 284 A CB -0.532 18.459 19.000 -0.015 0.000 1.005 284 A HN 0.456 nan 8.150 nan 0.000 0.506 285 G N 2.047 110.834 108.800 -0.022 0.000 2.162 285 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 285 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 285 G C 0.338 175.220 174.900 -0.030 0.000 0.976 285 G CA 0.858 45.944 45.100 -0.024 0.000 0.655 285 G HN 0.858 nan 8.290 nan 0.000 0.533 286 K N -0.739 119.642 120.400 -0.033 0.000 2.107 286 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 286 K C -0.196 176.377 176.600 -0.045 0.000 1.012 286 K CA -0.811 55.452 56.287 -0.040 0.000 0.920 286 K CB 1.156 33.630 32.500 -0.043 0.000 1.033 286 K HN 0.153 nan 8.250 nan 0.000 0.478 287 L N 3.155 124.345 121.223 -0.055 0.000 2.276 287 L HA 0.385 4.725 4.340 -0.000 0.000 0.286 287 L C -1.055 175.777 176.870 -0.063 0.000 1.024 287 L CA -0.053 54.753 54.840 -0.057 0.000 0.826 287 L CB 0.522 42.542 42.059 -0.065 0.000 1.211 287 L HN 0.429 nan 8.230 nan 0.000 0.422 288 I N 5.709 126.246 120.570 -0.054 0.000 2.359 288 I HA 0.395 4.565 4.170 -0.000 0.000 0.294 288 I C -0.603 175.489 176.117 -0.041 0.000 0.987 288 I CA -0.913 60.354 61.300 -0.056 0.000 1.225 288 I CB 1.734 39.706 38.000 -0.047 0.000 1.366 288 I HN 0.222 nan 8.210 nan 0.000 0.466 289 V N 7.160 127.050 119.914 -0.040 0.000 2.357 289 V HA 0.291 4.411 4.120 -0.000 0.000 0.284 289 V C -0.143 175.948 176.094 -0.004 0.000 1.018 289 V CA -0.687 61.603 62.300 -0.016 0.000 0.841 289 V CB 2.021 33.842 31.823 -0.003 0.000 0.991 289 V HN 0.507 nan 8.190 nan 0.000 0.437 290 V N 7.031 126.947 119.914 0.004 0.000 2.435 290 V HA 0.532 4.652 4.120 -0.000 0.000 0.290 290 V C -0.154 175.956 176.094 0.027 0.000 1.030 290 V CA -0.244 62.064 62.300 0.014 0.000 0.881 290 V CB 2.045 33.875 31.823 0.012 0.000 0.983 290 V HN 0.618 nan 8.190 nan 0.000 0.445 291 V N 8.224 128.158 119.914 0.033 0.000 2.432 291 V HA 0.303 4.423 4.120 -0.000 0.000 0.271 291 V C -0.103 176.025 176.094 0.057 0.000 1.046 291 V CA -0.431 61.894 62.300 0.042 0.000 0.945 291 V CB 1.165 33.010 31.823 0.035 0.000 0.992 291 V HN 0.638 nan 8.190 nan 0.000 0.471 292 L N 9.442 130.712 121.223 0.079 0.000 2.287 292 L HA 0.403 4.743 4.340 -0.000 0.000 0.280 292 L C -1.538 175.433 176.870 0.169 0.000 1.055 292 L CA -1.861 53.054 54.840 0.125 0.000 0.863 292 L CB 1.057 43.213 42.059 0.163 0.000 1.245 292 L HN 0.390 nan 8.230 nan 0.000 0.432 293 P HA -0.079 nan 4.420 nan 0.000 0.218 293 P C -0.450 177.003 177.300 0.254 0.000 1.149 293 P CA 1.101 64.304 63.100 0.173 0.000 0.817 293 P CB 0.288 32.071 31.700 0.138 0.000 0.785 294 D N -3.539 117.057 120.400 0.327 0.000 2.768 294 D HA 0.187 4.827 4.640 -0.000 0.000 0.327 294 D C -1.445 175.143 176.300 0.479 0.000 1.302 294 D CA -0.878 53.376 54.000 0.423 0.000 0.897 294 D CB 0.091 41.112 40.800 0.368 0.000 1.420 294 D HN -0.195 nan 8.370 nan 0.000 0.494 295 F N -0.104 119.978 119.950 0.222 0.000 2.425 295 F HA 0.613 5.140 4.527 -0.000 0.000 0.331 295 F C 1.465 177.369 175.800 0.174 0.000 1.085 295 F CA -0.155 57.828 58.000 -0.029 0.000 1.028 295 F CB 2.126 40.998 39.000 -0.214 0.000 1.177 295 F HN 0.490 nan 8.300 nan 0.000 0.487 296 G N 2.066 110.587 108.800 -0.464 0.000 2.650 296 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 296 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 296 G C 1.154 176.148 174.900 0.158 0.000 1.136 296 G CA 0.431 45.515 45.100 -0.026 0.000 0.789 296 G HN 0.749 nan 8.290 nan 0.000 0.536 297 E N 0.225 120.322 120.200 -0.171 0.000 2.265 297 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 297 E C 2.256 178.916 176.600 0.100 0.000 0.996 297 E CA 0.315 56.720 56.400 0.008 0.000 0.832 297 E CB -0.060 29.733 29.700 0.156 0.000 0.756 297 E HN 0.380 nan 8.360 nan 0.000 0.491 298 R N -0.969 119.602 120.500 0.117 0.000 2.328 298 R HA -0.040 4.300 4.340 -0.000 0.000 0.200 298 R C 0.124 176.197 176.300 -0.378 0.000 0.983 298 R CA 0.562 56.575 56.100 -0.146 0.000 1.062 298 R CB 0.207 30.339 30.300 -0.279 0.000 0.956 298 R HN 0.256 nan 8.270 nan 0.000 0.479 299 Y N -2.179 118.180 120.300 0.099 0.000 2.717 299 Y HA 0.111 4.661 4.550 -0.000 0.000 0.250 299 Y C 0.731 176.746 175.900 0.191 0.000 1.149 299 Y CA -0.493 57.668 58.100 0.101 0.000 1.211 299 Y CB 0.748 39.232 38.460 0.040 0.000 1.289 299 Y HN -0.035 nan 8.280 nan 0.000 0.552 300 L N 0.334 121.731 121.223 0.290 0.000 2.187 300 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 300 L C 2.316 179.294 176.870 0.179 0.000 1.100 300 L CA 2.078 57.070 54.840 0.254 0.000 0.765 300 L CB -1.147 40.959 42.059 0.078 0.000 0.904 300 L HN 0.320 nan 8.230 nan 0.000 0.437 301 S N -2.708 113.061 115.700 0.116 0.000 2.527 301 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 301 S C 1.089 175.737 174.600 0.080 0.000 0.985 301 S CA 0.277 58.522 58.200 0.074 0.000 0.921 301 S CB -0.885 62.337 63.200 0.036 0.000 0.772 301 S HN 0.547 nan 8.310 nan 0.000 0.529 302 T N -0.413 114.208 114.554 0.112 0.000 2.824 302 T HA 0.410 4.760 4.350 -0.000 0.000 0.277 302 T C -1.962 172.770 174.700 0.053 0.000 0.975 302 T CA -1.644 60.508 62.100 0.086 0.000 0.966 302 T CB 0.677 69.624 68.868 0.133 0.000 1.054 302 T HN -0.044 nan 8.240 nan 0.000 0.533 303 P HA 0.045 nan 4.420 nan 0.000 0.237 303 P C 1.769 179.011 177.300 -0.096 0.000 1.178 303 P CA 0.107 63.196 63.100 -0.018 0.000 0.766 303 P CB -0.097 31.592 31.700 -0.019 0.000 0.876 304 L N -1.227 119.878 121.223 -0.197 0.000 2.081 304 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 304 L C 0.246 176.696 176.870 -0.700 0.000 1.080 304 L CA 1.768 56.298 54.840 -0.515 0.000 0.754 304 L CB -0.273 41.361 42.059 -0.708 0.000 0.893 304 L HN -0.093 nan 8.230 nan 0.000 0.433 305 F N -0.626 119.324 119.950 -0.000 0.000 2.553 305 F HA 0.600 5.127 4.527 -0.000 0.000 0.335 305 F C 0.093 175.893 175.800 -0.001 0.000 1.148 305 F CA -0.473 57.523 58.000 -0.007 0.000 0.963 305 F CB 1.403 40.397 39.000 -0.010 0.000 1.217 305 F HN -0.045 nan 8.300 nan 0.000 0.441 306 A N 0.000 122.920 122.820 0.167 0.000 2.254 306 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 306 A CA 0.000 52.093 52.037 0.094 0.000 0.836 306 A CB 0.000 19.035 19.000 0.059 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486