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 3aeg_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.305 177.300 0.008 0.000 1.155 9 P CA 0.000 63.106 63.100 0.010 0.000 0.800 9 P CB 0.000 31.706 31.700 0.010 0.000 0.726 10 R N 0.685 121.191 120.500 0.010 0.000 2.510 10 R HA 0.593 4.932 4.340 -0.001 0.000 0.287 10 R C -0.879 175.426 176.300 0.008 0.000 1.084 10 R CA -0.430 55.674 56.100 0.006 0.000 0.934 10 R CB 1.394 31.697 30.300 0.005 0.000 1.201 10 R HN 0.361 nan 8.270 nan 0.000 0.431 11 I N 2.545 123.113 120.570 -0.002 0.000 2.353 11 I HA 0.409 4.579 4.170 -0.001 0.000 0.293 11 I C -0.159 175.938 176.117 -0.034 0.000 0.992 11 I CA -0.711 60.587 61.300 -0.004 0.000 1.268 11 I CB 1.473 39.470 38.000 -0.004 0.000 1.387 11 I HN 0.216 nan 8.210 nan 0.000 0.478 12 K N 5.917 126.291 120.400 -0.043 0.000 2.426 12 K HA 0.477 4.797 4.320 -0.001 0.000 0.254 12 K C -1.303 175.166 176.600 -0.218 0.000 0.936 12 K CA -0.679 55.511 56.287 -0.162 0.000 0.801 12 K CB 1.346 33.733 32.500 -0.188 0.000 1.139 12 K HN 0.376 nan 8.250 nan 0.000 0.424 13 K N 3.496 123.717 120.400 -0.300 0.000 2.185 13 K HA 0.421 4.741 4.320 -0.001 0.000 0.269 13 K C -0.937 175.436 176.600 -0.377 0.000 0.987 13 K CA -0.421 55.744 56.287 -0.203 0.000 0.865 13 K CB 0.959 33.394 32.500 -0.108 0.000 1.090 13 K HN 0.332 nan 8.250 nan 0.000 0.450 14 F N 1.254 121.239 119.950 0.058 0.000 2.467 14 F HA 0.384 4.911 4.527 -0.000 0.000 0.336 14 F C 0.098 175.934 175.800 0.061 0.000 1.123 14 F CA -0.943 57.092 58.000 0.059 0.000 0.964 14 F CB 1.866 40.910 39.000 0.073 0.000 1.136 14 F HN 0.502 nan 8.300 nan 0.000 0.447 15 A N 6.178 129.111 122.820 0.188 0.000 2.366 15 A HA 0.697 5.017 4.320 -0.001 0.000 0.322 15 A C -0.503 177.094 177.584 0.023 0.000 1.397 15 A CA -0.352 51.735 52.037 0.083 0.000 0.984 15 A CB -0.396 18.630 19.000 0.043 0.000 1.149 15 A HN 0.736 nan 8.150 nan 0.000 0.540 16 I N 2.019 122.615 120.570 0.044 0.000 2.441 16 I HA 0.206 4.375 4.170 -0.001 0.000 0.295 16 I C -0.318 175.747 176.117 -0.087 0.000 0.994 16 I CA -0.832 60.462 61.300 -0.009 0.000 1.144 16 I CB 1.496 39.563 38.000 0.112 0.000 1.314 16 I HN 0.700 nan 8.210 nan 0.000 0.445 17 Y N 6.919 127.027 120.300 -0.320 0.000 2.442 17 Y HA 0.275 4.825 4.550 -0.001 0.000 0.330 17 Y C -0.169 175.669 175.900 -0.104 0.000 1.129 17 Y CA 0.159 58.105 58.100 -0.257 0.000 1.365 17 Y CB 0.322 38.630 38.460 -0.254 0.000 1.233 17 Y HN 0.439 nan 8.280 nan 0.000 0.529 18 R N 5.045 125.210 120.500 -0.559 0.000 2.686 18 R HA 0.339 4.679 4.340 -0.001 0.000 0.283 18 R C -2.085 173.979 176.300 -0.393 0.000 0.978 18 R CA -0.949 54.919 56.100 -0.387 0.000 0.897 18 R CB 1.926 31.960 30.300 -0.444 0.000 1.192 18 R HN 0.904 nan 8.270 nan 0.000 0.457 19 W N 1.344 122.484 121.300 -0.266 0.000 3.571 19 W HA 0.254 4.914 4.660 -0.001 0.000 0.294 19 W C -1.705 174.814 176.519 -0.001 0.000 1.257 19 W CA -0.447 56.829 57.345 -0.115 0.000 1.206 19 W CB 1.618 31.053 29.460 -0.042 0.000 1.325 19 W HN 0.504 nan 8.180 nan 0.000 0.546 20 D N 5.470 125.430 120.400 -0.733 0.000 2.549 20 D HA 0.486 5.126 4.640 -0.001 0.000 0.251 20 D C -1.824 173.773 176.300 -1.172 0.000 1.153 20 D CA -2.086 51.499 54.000 -0.691 0.000 0.861 20 D CB 3.116 43.724 40.800 -0.320 0.000 1.207 20 D HN 0.004 nan 8.370 nan 0.000 0.543 21 P HA 0.058 nan 4.420 nan 0.000 0.227 21 P C 0.442 177.517 177.300 -0.374 0.000 1.161 21 P CA 0.465 63.047 63.100 -0.864 0.000 0.788 21 P CB 0.503 31.942 31.700 -0.435 0.000 0.822 22 D N -0.303 119.922 120.400 -0.291 0.000 2.234 22 D HA -0.054 4.586 4.640 -0.001 0.000 0.205 22 D C 0.878 177.093 176.300 -0.142 0.000 0.962 22 D CA 0.693 54.595 54.000 -0.162 0.000 0.855 22 D CB 0.030 40.757 40.800 -0.122 0.000 0.951 22 D HN 0.227 nan 8.370 nan 0.000 0.500 23 K N 1.874 122.165 120.400 -0.182 0.000 2.339 23 K HA 0.092 4.412 4.320 -0.001 0.000 0.286 23 K C -0.521 176.014 176.600 -0.108 0.000 1.050 23 K CA -0.055 56.153 56.287 -0.131 0.000 0.956 23 K CB 0.653 33.075 32.500 -0.130 0.000 0.990 23 K HN -0.201 nan 8.250 nan 0.000 0.475 24 T N 2.545 117.062 114.554 -0.062 0.000 2.870 24 T HA 0.191 4.541 4.350 -0.001 0.000 0.300 24 T C 0.857 175.548 174.700 -0.015 0.000 0.989 24 T CA 0.426 62.507 62.100 -0.031 0.000 1.139 24 T CB 0.926 69.783 68.868 -0.020 0.000 0.920 24 T HN 0.851 nan 8.240 nan 0.000 0.537 25 G N 2.600 111.409 108.800 0.015 0.000 2.221 25 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.265 25 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.265 25 G C -0.262 174.664 174.900 0.044 0.000 1.041 25 G CA -0.084 45.037 45.100 0.036 0.000 0.807 25 G HN 0.831 nan 8.290 nan 0.000 0.502 26 D N 0.713 121.146 120.400 0.055 0.000 2.232 26 D HA 0.539 5.179 4.640 -0.001 0.000 0.242 26 D C 0.585 177.062 176.300 0.295 0.000 1.093 26 D CA -0.424 53.622 54.000 0.077 0.000 0.845 26 D CB 0.605 41.374 40.800 -0.050 0.000 1.124 26 D HN 0.613 nan 8.370 nan 0.000 0.467 27 K N 2.351 122.921 120.400 0.282 0.000 2.259 27 K HA 0.664 4.984 4.320 -0.001 0.000 0.249 27 K C -2.637 174.205 176.600 0.404 0.000 0.942 27 K CA -1.953 54.541 56.287 0.346 0.000 0.816 27 K CB 1.474 34.080 32.500 0.177 0.000 1.155 27 K HN 0.086 nan 8.250 nan 0.000 0.428 28 P HA -0.130 nan 4.420 nan 0.000 0.259 28 P C -1.101 176.247 177.300 0.079 0.000 1.163 28 P CA 0.743 63.874 63.100 0.052 0.000 0.760 28 P CB 0.020 31.688 31.700 -0.054 0.000 0.762 29 H N 1.693 120.664 119.070 -0.165 0.000 2.974 29 H HA 0.411 4.966 4.556 -0.001 0.000 0.366 29 H C -0.665 174.583 175.328 -0.132 0.000 1.155 29 H CA -1.133 54.859 56.048 -0.093 0.000 1.186 29 H CB 0.591 30.331 29.762 -0.037 0.000 1.799 29 H HN 0.120 nan 8.280 nan 0.000 0.541 30 M N 1.759 121.337 119.600 -0.037 0.000 2.255 30 M HA 0.292 4.772 4.480 -0.001 0.000 0.336 30 M C 0.015 176.286 176.300 -0.048 0.000 1.135 30 M CA 0.114 55.368 55.300 -0.077 0.000 1.145 30 M CB 0.990 33.588 32.600 -0.003 0.000 1.473 30 M HN 0.786 nan 8.290 nan 0.000 0.462 31 Q N 0.174 119.931 119.800 -0.072 0.000 2.345 31 Q HA 0.465 4.804 4.340 -0.001 0.000 0.275 31 Q C -1.498 174.404 176.000 -0.163 0.000 1.063 31 Q CA -0.416 55.316 55.803 -0.120 0.000 0.819 31 Q CB 2.239 30.898 28.738 -0.131 0.000 1.356 31 Q HN 0.747 nan 8.270 nan 0.000 0.418 32 T N 2.598 116.988 114.554 -0.274 0.000 2.829 32 T HA 0.558 4.908 4.350 -0.001 0.000 0.282 32 T C -1.285 173.169 174.700 -0.410 0.000 0.990 32 T CA -0.223 61.764 62.100 -0.188 0.000 1.028 32 T CB 0.408 69.219 68.868 -0.095 0.000 0.951 32 T HN 0.343 nan 8.240 nan 0.000 0.460 33 Y N 1.116 121.475 120.300 0.099 0.000 2.406 33 Y HA 0.374 4.924 4.550 -0.000 0.000 0.340 33 Y C 0.254 176.241 175.900 0.145 0.000 0.975 33 Y CA -1.281 56.885 58.100 0.110 0.000 1.056 33 Y CB 1.658 40.183 38.460 0.108 0.000 1.210 33 Y HN 0.649 nan 8.280 nan 0.000 0.448 34 E N 3.534 123.875 120.200 0.234 0.000 2.134 34 E HA 0.618 4.967 4.350 -0.001 0.000 0.278 34 E C -1.235 175.469 176.600 0.172 0.000 0.959 34 E CA -0.657 55.838 56.400 0.158 0.000 0.783 34 E CB 1.626 31.373 29.700 0.078 0.000 1.095 34 E HN 0.332 nan 8.360 nan 0.000 0.399 35 I N 2.637 123.316 120.570 0.181 0.000 2.498 35 I HA 0.160 4.329 4.170 -0.001 0.000 0.290 35 I C -0.616 175.568 176.117 0.111 0.000 1.032 35 I CA -1.043 60.360 61.300 0.171 0.000 1.073 35 I CB 1.715 39.877 38.000 0.269 0.000 1.251 35 I HN 0.699 nan 8.210 nan 0.000 0.426 36 D N 5.884 126.332 120.400 0.080 0.000 2.338 36 D HA 0.170 4.809 4.640 -0.001 0.000 0.255 36 D C 1.122 177.458 176.300 0.059 0.000 1.237 36 D CA 0.049 54.082 54.000 0.055 0.000 0.883 36 D CB 0.783 41.607 40.800 0.041 0.000 1.087 36 D HN 0.414 nan 8.370 nan 0.000 0.485 37 L N 3.408 124.664 121.223 0.055 0.000 2.450 37 L HA -0.100 4.240 4.340 -0.001 0.000 0.224 37 L C 1.805 178.698 176.870 0.038 0.000 1.149 37 L CA 0.396 55.269 54.840 0.055 0.000 0.816 37 L CB -0.348 41.737 42.059 0.044 0.000 0.932 37 L HN 0.418 nan 8.230 nan 0.000 0.449 38 N N 0.676 119.394 118.700 0.030 0.000 2.207 38 N HA -0.122 4.618 4.740 -0.001 0.000 0.182 38 N C 1.078 176.601 175.510 0.022 0.000 1.020 38 N CA 1.073 54.137 53.050 0.022 0.000 0.858 38 N CB 0.076 38.574 38.487 0.018 0.000 0.991 38 N HN 0.306 nan 8.380 nan 0.000 0.427 39 N N -1.036 117.679 118.700 0.025 0.000 2.295 39 N HA 0.158 4.898 4.740 -0.001 0.000 0.221 39 N C -1.103 174.421 175.510 0.023 0.000 1.129 39 N CA -0.317 52.746 53.050 0.022 0.000 0.836 39 N CB 0.526 39.026 38.487 0.022 0.000 1.040 39 N HN 0.121 nan 8.380 nan 0.000 0.494 40 C N -0.458 118.858 119.300 0.027 0.000 2.994 40 C HA 0.702 5.161 4.460 -0.001 0.000 0.304 40 C C 0.857 175.860 174.990 0.020 0.000 1.273 40 C CA -0.592 58.440 59.018 0.024 0.000 1.537 40 C CB 0.426 28.189 27.740 0.039 0.000 2.001 40 C HN 0.396 nan 8.230 nan 0.000 0.471 41 G N 3.184 111.989 108.800 0.009 0.000 2.636 41 G HA2 0.393 4.353 3.960 -0.001 0.000 0.246 41 G HA3 0.393 4.353 3.960 -0.001 0.000 0.246 41 G C -1.854 173.054 174.900 0.013 0.000 1.216 41 G CA -0.486 44.617 45.100 0.006 0.000 0.854 41 G HN 0.661 nan 8.290 nan 0.000 0.572 42 P HA 0.056 nan 4.420 nan 0.000 0.237 42 P C 0.313 177.624 177.300 0.018 0.000 1.178 42 P CA 0.791 63.902 63.100 0.018 0.000 0.766 42 P CB 0.205 31.912 31.700 0.013 0.000 0.876 43 M N -1.684 117.917 119.600 0.002 0.000 2.598 43 M HA 0.162 4.642 4.480 -0.001 0.000 0.317 43 M C 1.477 177.755 176.300 -0.037 0.000 1.201 43 M CA -1.064 54.229 55.300 -0.011 0.000 0.971 43 M CB 1.212 33.797 32.600 -0.024 0.000 1.657 43 M HN -0.376 nan 8.290 nan 0.000 0.470 44 V N 1.450 121.333 119.914 -0.052 0.000 2.295 44 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 44 V C 2.119 178.065 176.094 -0.247 0.000 1.049 44 V CA 1.651 63.876 62.300 -0.126 0.000 1.024 44 V CB -0.730 31.038 31.823 -0.092 0.000 0.648 44 V HN 0.779 nan 8.190 nan 0.000 0.447 45 L N 0.572 121.674 121.223 -0.203 0.000 2.079 45 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 45 L C 2.068 178.814 176.870 -0.206 0.000 1.081 45 L CA 2.048 56.738 54.840 -0.250 0.000 0.752 45 L CB -0.913 41.058 42.059 -0.147 0.000 0.896 45 L HN 0.329 nan 8.230 nan 0.000 0.433 46 D N -0.103 120.220 120.400 -0.128 0.000 2.182 46 D HA -0.178 4.462 4.640 -0.001 0.000 0.201 46 D C 2.142 178.369 176.300 -0.121 0.000 0.986 46 D CA 1.433 55.380 54.000 -0.087 0.000 0.847 46 D CB -0.151 40.622 40.800 -0.045 0.000 0.942 46 D HN 0.549 nan 8.370 nan 0.000 0.467 47 A N 0.393 123.091 122.820 -0.203 0.000 1.874 47 A HA -0.014 4.306 4.320 -0.001 0.000 0.214 47 A C 2.345 179.705 177.584 -0.374 0.000 1.189 47 A CA 0.490 52.353 52.037 -0.289 0.000 0.615 47 A CB -0.685 18.017 19.000 -0.496 0.000 0.830 47 A HN 0.164 nan 8.150 nan 0.000 0.443 48 L N -0.035 120.897 121.223 -0.486 0.000 2.079 48 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 48 L C 2.357 179.067 176.870 -0.265 0.000 1.081 48 L CA 0.779 55.276 54.840 -0.573 0.000 0.752 48 L CB -0.458 40.998 42.059 -1.005 0.000 0.896 48 L HN 0.327 nan 8.230 nan 0.000 0.433 49 I N 0.023 120.525 120.570 -0.113 0.000 2.252 49 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 49 I C 2.572 178.700 176.117 0.018 0.000 1.102 49 I CA 1.462 62.825 61.300 0.106 0.000 1.385 49 I CB -0.848 37.199 38.000 0.078 0.000 1.064 49 I HN 0.345 nan 8.210 nan 0.000 0.414 50 K N 1.373 121.743 120.400 -0.049 0.000 2.057 50 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 50 K C 2.126 178.694 176.600 -0.054 0.000 1.049 50 K CA 1.690 57.953 56.287 -0.041 0.000 0.931 50 K CB -0.181 32.295 32.500 -0.039 0.000 0.714 50 K HN 0.374 nan 8.250 nan 0.000 0.440 51 I N -1.131 119.365 120.570 -0.124 0.000 2.830 51 I HA -0.104 4.066 4.170 -0.001 0.000 0.263 51 I C 2.004 178.024 176.117 -0.161 0.000 1.230 51 I CA 1.238 62.428 61.300 -0.185 0.000 1.480 51 I CB 0.013 37.755 38.000 -0.429 0.000 1.095 51 I HN 0.016 nan 8.210 nan 0.000 0.455 52 K N 0.882 121.238 120.400 -0.073 0.000 2.078 52 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 52 K C 1.797 178.389 176.600 -0.013 0.000 1.043 52 K CA 0.941 57.216 56.287 -0.020 0.000 0.960 52 K CB -0.004 32.535 32.500 0.066 0.000 0.761 52 K HN 0.284 nan 8.250 nan 0.000 0.448 53 N N 1.184 119.882 118.700 -0.003 0.000 2.120 53 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 53 N C 1.296 176.807 175.510 0.001 0.000 1.024 53 N CA 1.426 54.475 53.050 -0.002 0.000 0.852 53 N CB 0.059 38.548 38.487 0.003 0.000 1.003 53 N HN 0.361 nan 8.380 nan 0.000 0.424 54 E N -0.600 119.602 120.200 0.003 0.000 2.134 54 E HA 0.156 4.505 4.350 -0.001 0.000 0.194 54 E C 1.646 178.261 176.600 0.026 0.000 0.937 54 E CA -0.017 56.391 56.400 0.014 0.000 0.874 54 E CB 0.305 30.015 29.700 0.017 0.000 0.853 54 E HN 0.067 nan 8.360 nan 0.000 0.471 55 I N 1.069 121.658 120.570 0.031 0.000 2.188 55 I HA -0.032 4.138 4.170 -0.001 0.000 0.237 55 I C 0.499 176.667 176.117 0.086 0.000 1.073 55 I CA 1.186 62.531 61.300 0.076 0.000 1.359 55 I CB -0.557 37.520 38.000 0.128 0.000 1.083 55 I HN 0.054 nan 8.210 nan 0.000 0.412 56 D N -0.444 119.989 120.400 0.055 0.000 2.764 56 D HA 0.149 4.788 4.640 -0.001 0.000 0.227 56 D C 0.065 176.373 176.300 0.014 0.000 1.347 56 D CA -0.170 53.873 54.000 0.071 0.000 0.953 56 D CB 1.197 42.114 40.800 0.196 0.000 1.476 56 D HN 0.026 nan 8.370 nan 0.000 0.585 57 S N 1.313 117.019 115.700 0.010 0.000 2.763 57 S HA 0.089 4.559 4.470 -0.001 0.000 0.237 57 S C 0.949 175.540 174.600 -0.014 0.000 0.966 57 S CA -0.298 57.894 58.200 -0.013 0.000 1.017 57 S CB 0.005 63.193 63.200 -0.020 0.000 0.780 57 S HN 0.402 nan 8.310 nan 0.000 0.476 58 T N 1.368 115.927 114.554 0.010 0.000 3.051 58 T HA 0.245 4.594 4.350 -0.001 0.000 0.255 58 T C 0.457 175.165 174.700 0.013 0.000 1.085 58 T CA -0.286 61.822 62.100 0.012 0.000 1.109 58 T CB -0.176 68.715 68.868 0.039 0.000 0.921 58 T HN 0.371 nan 8.240 nan 0.000 0.488 59 L N 2.975 124.210 121.223 0.019 0.000 2.490 59 L HA 0.248 4.588 4.340 -0.001 0.000 0.274 59 L C -0.279 176.603 176.870 0.020 0.000 1.201 59 L CA 0.864 55.734 54.840 0.049 0.000 0.869 59 L CB 0.420 42.504 42.059 0.041 0.000 1.123 59 L HN 0.010 nan 8.230 nan 0.000 0.484 60 T N 5.853 120.450 114.554 0.072 0.000 2.861 60 T HA 0.756 5.105 4.350 -0.001 0.000 0.287 60 T C -0.907 173.873 174.700 0.133 0.000 1.003 60 T CA -0.209 61.875 62.100 -0.027 0.000 0.977 60 T CB 1.022 69.892 68.868 0.004 0.000 0.996 60 T HN 0.478 nan 8.240 nan 0.000 0.448 61 F N -0.893 119.054 119.950 -0.005 0.000 2.807 61 F HA 0.692 5.218 4.527 -0.001 0.000 0.316 61 F C -1.308 174.491 175.800 -0.002 0.000 1.162 61 F CA -1.679 56.319 58.000 -0.004 0.000 0.910 61 F CB 1.258 40.241 39.000 -0.029 0.000 1.314 61 F HN 0.259 nan 8.300 nan 0.000 0.454 62 R N 2.031 122.679 120.500 0.246 0.000 2.229 62 R HA 0.601 4.940 4.340 -0.001 0.000 0.332 62 R C -0.744 175.681 176.300 0.208 0.000 0.989 62 R CA -0.921 55.263 56.100 0.139 0.000 0.842 62 R CB 1.289 31.652 30.300 0.104 0.000 1.119 62 R HN 0.729 nan 8.270 nan 0.000 0.456 63 R N 0.916 121.508 120.500 0.154 0.000 2.771 63 R HA 0.581 4.921 4.340 -0.001 0.000 0.274 63 R C -0.977 175.367 176.300 0.073 0.000 0.987 63 R CA -0.680 55.513 56.100 0.155 0.000 0.908 63 R CB 1.942 32.406 30.300 0.272 0.000 1.213 63 R HN 0.570 nan 8.270 nan 0.000 0.468 64 S N 0.225 115.961 115.700 0.059 0.000 5.830 64 S HA -0.038 4.431 4.470 -0.001 0.000 0.119 64 S C 1.431 176.049 174.600 0.029 0.000 1.116 64 S CA 0.508 58.729 58.200 0.036 0.000 1.371 64 S CB -0.848 62.369 63.200 0.029 0.000 2.079 64 S HN 0.816 nan 8.310 nan 0.000 0.649 65 C N 4.416 123.732 119.300 0.026 0.000 2.432 65 C HA 0.322 4.782 4.460 -0.001 0.000 0.282 65 C C 1.635 176.635 174.990 0.017 0.000 1.388 65 C CA 1.201 60.230 59.018 0.019 0.000 1.777 65 C CB -1.887 25.863 27.740 0.018 0.000 1.882 65 C HN 0.980 nan 8.230 nan 0.000 0.520 66 R N 1.922 122.434 120.500 0.020 0.000 3.804 66 R HA -0.293 4.047 4.340 -0.001 0.000 0.286 66 R C 0.423 176.726 176.300 0.005 0.000 1.192 66 R CA 2.158 58.265 56.100 0.013 0.000 0.801 66 R CB -3.130 27.178 30.300 0.014 0.000 1.180 66 R HN 0.882 nan 8.270 nan 0.000 0.509 67 E N -2.179 118.025 120.200 0.006 0.000 2.536 67 E HA 0.220 4.569 4.350 -0.001 0.000 0.220 67 E C 0.916 177.516 176.600 0.001 0.000 0.876 67 E CA -0.215 56.187 56.400 0.003 0.000 1.190 67 E CB 0.758 30.461 29.700 0.006 0.000 1.191 67 E HN 0.670 nan 8.360 nan 0.000 0.557 68 G N 1.909 110.709 108.800 0.001 0.000 2.309 68 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.183 68 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.183 68 G C 0.287 175.185 174.900 -0.003 0.000 1.063 68 G CA 0.219 45.318 45.100 -0.003 0.000 0.768 68 G HN 0.319 nan 8.290 nan 0.000 0.490 69 I N -3.173 117.400 120.570 0.004 0.000 4.779 69 I HA 0.235 4.405 4.170 -0.001 0.000 0.339 69 I C 2.171 178.296 176.117 0.014 0.000 1.293 69 I CA 0.571 61.875 61.300 0.006 0.000 1.324 69 I CB -0.544 37.462 38.000 0.011 0.000 1.424 69 I HN 0.469 nan 8.210 nan 0.000 0.489 70 C N 0.891 120.201 119.300 0.017 0.000 2.504 70 C HA 0.692 5.152 4.460 -0.001 0.000 0.279 70 C C 2.068 177.076 174.990 0.031 0.000 1.358 70 C CA 0.280 59.313 59.018 0.025 0.000 1.747 70 C CB -0.630 27.126 27.740 0.026 0.000 2.037 70 C HN 0.937 nan 8.230 nan 0.000 0.503 71 G N 1.003 109.818 108.800 0.024 0.000 2.147 71 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 71 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 71 G C 0.839 175.759 174.900 0.032 0.000 1.005 71 G CA 0.728 45.841 45.100 0.021 0.000 0.713 71 G HN 0.625 nan 8.290 nan 0.000 0.515 72 S N -1.100 114.626 115.700 0.043 0.000 2.387 72 S HA -0.069 4.401 4.470 -0.001 0.000 0.226 72 S C 2.170 176.803 174.600 0.055 0.000 1.026 72 S CA 1.299 59.535 58.200 0.060 0.000 0.972 72 S CB -0.063 63.178 63.200 0.068 0.000 0.814 72 S HN 0.729 nan 8.310 nan 0.000 0.477 73 C N 2.716 122.039 119.300 0.038 0.000 2.546 73 C HA 0.459 4.919 4.460 -0.001 0.000 0.275 73 C C 1.464 176.450 174.990 -0.007 0.000 1.393 73 C CA -1.276 57.755 59.018 0.022 0.000 1.703 73 C CB -2.183 25.555 27.740 -0.003 0.000 1.710 73 C HN 0.555 nan 8.230 nan 0.000 0.581 74 A N 2.321 125.132 122.820 -0.015 0.000 2.515 74 A HA 0.326 4.646 4.320 -0.001 0.000 0.276 74 A C 0.183 177.746 177.584 -0.036 0.000 1.104 74 A CA 1.072 53.084 52.037 -0.041 0.000 0.822 74 A CB -0.492 18.461 19.000 -0.079 0.000 1.016 74 A HN 0.789 nan 8.150 nan 0.000 0.530 75 M N 1.486 121.067 119.600 -0.031 0.000 2.683 75 M HA 0.431 4.911 4.480 -0.001 0.000 0.274 75 M C -0.710 175.588 176.300 -0.003 0.000 1.272 75 M CA -0.835 54.454 55.300 -0.019 0.000 0.833 75 M CB 1.760 34.348 32.600 -0.021 0.000 1.708 75 M HN 0.392 nan 8.290 nan 0.000 0.463 76 N N 3.233 121.948 118.700 0.024 0.000 2.767 76 N HA 0.265 5.004 4.740 -0.001 0.000 0.238 76 N C -1.110 174.455 175.510 0.091 0.000 1.083 76 N CA -0.323 52.759 53.050 0.053 0.000 0.964 76 N CB 0.426 38.945 38.487 0.054 0.000 1.252 76 N HN 0.707 nan 8.380 nan 0.000 0.512 77 I N 0.860 121.467 120.570 0.061 0.000 2.312 77 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 77 I C -0.053 176.113 176.117 0.082 0.000 1.031 77 I CA -0.290 61.056 61.300 0.076 0.000 1.293 77 I CB 0.435 38.466 38.000 0.051 0.000 1.403 77 I HN 0.331 nan 8.210 nan 0.000 0.484 78 N N 5.217 123.983 118.700 0.109 0.000 2.725 78 N HA -0.199 4.541 4.740 -0.001 0.000 0.251 78 N C 1.092 176.642 175.510 0.067 0.000 1.031 78 N CA 1.348 54.451 53.050 0.090 0.000 0.720 78 N CB -1.176 37.351 38.487 0.067 0.000 0.930 78 N HN 1.269 nan 8.380 nan 0.000 0.543 79 G N -2.677 106.164 108.800 0.068 0.000 2.241 79 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.244 79 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.244 79 G C 0.334 175.257 174.900 0.039 0.000 0.998 79 G CA 0.519 45.643 45.100 0.040 0.000 0.621 79 G HN 0.998 nan 8.290 nan 0.000 0.519 80 G N -0.294 108.529 108.800 0.039 0.000 2.482 80 G HA2 0.547 4.506 3.960 -0.001 0.000 0.317 80 G HA3 0.547 4.506 3.960 -0.001 0.000 0.317 80 G C -0.780 174.133 174.900 0.022 0.000 1.241 80 G CA -0.613 44.505 45.100 0.029 0.000 0.967 80 G HN 0.207 nan 8.290 nan 0.000 0.482 81 N N 1.543 120.250 118.700 0.012 0.000 2.469 81 N HA 0.378 5.118 4.740 -0.001 0.000 0.239 81 N C 0.260 175.759 175.510 -0.018 0.000 1.053 81 N CA -0.157 52.890 53.050 -0.004 0.000 0.937 81 N CB 1.491 39.970 38.487 -0.013 0.000 1.163 81 N HN 0.702 nan 8.380 nan 0.000 0.509 82 T N -1.780 112.764 114.554 -0.017 0.000 2.716 82 T HA 0.570 4.920 4.350 -0.001 0.000 0.286 82 T C 0.040 174.723 174.700 -0.027 0.000 1.052 82 T CA -0.903 61.183 62.100 -0.023 0.000 1.024 82 T CB 0.801 69.661 68.868 -0.015 0.000 1.349 82 T HN 0.130 nan 8.240 nan 0.000 0.525 83 L N 1.453 122.660 121.223 -0.027 0.000 2.331 83 L HA 0.532 4.871 4.340 -0.001 0.000 0.278 83 L C 1.746 178.596 176.870 -0.034 0.000 1.106 83 L CA -0.825 53.998 54.840 -0.028 0.000 0.824 83 L CB 0.820 42.866 42.059 -0.022 0.000 1.142 83 L HN 1.012 nan 8.230 nan 0.000 0.443 84 A N 2.169 124.959 122.820 -0.050 0.000 2.121 84 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 84 A C 1.995 179.537 177.584 -0.071 0.000 1.154 84 A CA 1.377 53.367 52.037 -0.079 0.000 0.679 84 A CB -0.727 18.189 19.000 -0.141 0.000 0.795 84 A HN 0.998 nan 8.150 nan 0.000 0.458 85 C N -3.429 115.842 119.300 -0.048 0.000 2.618 85 C HA 0.241 4.701 4.460 -0.001 0.000 0.264 85 C C 2.048 177.024 174.990 -0.023 0.000 1.334 85 C CA 0.930 59.927 59.018 -0.034 0.000 1.731 85 C CB -1.164 26.565 27.740 -0.018 0.000 1.852 85 C HN 0.404 nan 8.230 nan 0.000 0.566 86 T N -0.147 114.395 114.554 -0.021 0.000 3.026 86 T HA 0.136 4.486 4.350 -0.001 0.000 0.245 86 T C 0.751 175.445 174.700 -0.010 0.000 1.004 86 T CA 0.053 62.145 62.100 -0.014 0.000 1.069 86 T CB -0.129 68.731 68.868 -0.014 0.000 1.005 86 T HN 0.411 nan 8.240 nan 0.000 0.472 87 R N 4.051 124.544 120.500 -0.011 0.000 2.404 87 R HA 0.140 4.479 4.340 -0.001 0.000 0.315 87 R C 0.013 176.317 176.300 0.006 0.000 1.032 87 R CA -0.220 55.880 56.100 -0.001 0.000 0.992 87 R CB 0.032 30.333 30.300 0.001 0.000 0.959 87 R HN 0.334 nan 8.270 nan 0.000 0.428 88 R N 4.669 125.178 120.500 0.014 0.000 2.490 88 R HA 0.300 4.640 4.340 -0.001 0.000 0.278 88 R C -0.166 176.160 176.300 0.044 0.000 1.069 88 R CA -0.691 55.423 56.100 0.023 0.000 1.080 88 R CB 0.529 30.839 30.300 0.018 0.000 1.030 88 R HN 0.466 nan 8.270 nan 0.000 0.491 89 I N 1.597 122.207 120.570 0.066 0.000 2.648 89 I HA -0.074 4.095 4.170 -0.001 0.000 0.284 89 I C 0.424 176.573 176.117 0.053 0.000 1.153 89 I CA -0.100 61.263 61.300 0.105 0.000 1.426 89 I CB 0.273 38.376 38.000 0.173 0.000 1.381 89 I HN 0.592 nan 8.210 nan 0.000 0.571 90 D N 4.835 125.255 120.400 0.034 0.000 2.389 90 D HA -0.038 4.602 4.640 -0.001 0.000 0.263 90 D C 1.388 177.678 176.300 -0.017 0.000 1.255 90 D CA 0.044 54.045 54.000 0.001 0.000 0.914 90 D CB 0.826 41.619 40.800 -0.013 0.000 1.116 90 D HN 0.672 nan 8.370 nan 0.000 0.502 91 T N 0.771 115.321 114.554 -0.007 0.000 3.051 91 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 91 T C 1.045 175.732 174.700 -0.023 0.000 1.127 91 T CA -0.187 61.907 62.100 -0.011 0.000 1.107 91 T CB -0.297 68.571 68.868 -0.001 0.000 0.898 91 T HN 0.426 nan 8.240 nan 0.000 0.517 92 N N 1.682 120.366 118.700 -0.027 0.000 2.406 92 N HA 0.051 4.790 4.740 -0.001 0.000 0.274 92 N C 0.763 176.243 175.510 -0.050 0.000 1.249 92 N CA -0.152 52.880 53.050 -0.031 0.000 0.951 92 N CB 0.360 38.832 38.487 -0.025 0.000 1.241 92 N HN 0.404 nan 8.380 nan 0.000 0.485 93 L N 2.309 123.505 121.223 -0.045 0.000 2.376 93 L HA -0.036 4.303 4.340 -0.001 0.000 0.219 93 L C 0.739 177.574 176.870 -0.058 0.000 1.133 93 L CA 0.622 55.428 54.840 -0.057 0.000 0.816 93 L CB -0.113 41.922 42.059 -0.040 0.000 0.933 93 L HN 0.354 nan 8.230 nan 0.000 0.449 94 D N 0.184 120.557 120.400 -0.044 0.000 2.325 94 D HA 0.090 4.729 4.640 -0.001 0.000 0.234 94 D C 0.291 176.566 176.300 -0.041 0.000 1.122 94 D CA 0.544 54.522 54.000 -0.037 0.000 0.850 94 D CB 0.172 40.957 40.800 -0.024 0.000 0.921 94 D HN 0.191 nan 8.370 nan 0.000 0.513 95 K N 0.019 120.383 120.400 -0.059 0.000 2.375 95 K HA 0.478 4.798 4.320 -0.001 0.000 0.249 95 K C -1.281 175.258 176.600 -0.101 0.000 0.942 95 K CA -0.940 55.311 56.287 -0.061 0.000 0.806 95 K CB 3.428 35.900 32.500 -0.047 0.000 1.227 95 K HN -0.215 nan 8.250 nan 0.000 0.430 96 V N 2.589 122.456 119.914 -0.078 0.000 2.328 96 V HA 0.202 4.321 4.120 -0.001 0.000 0.278 96 V C -0.673 175.382 176.094 -0.066 0.000 1.021 96 V CA -0.236 62.003 62.300 -0.101 0.000 0.838 96 V CB 1.225 33.018 31.823 -0.050 0.000 0.999 96 V HN 0.738 nan 8.190 nan 0.000 0.447 97 S N 7.147 122.771 115.700 -0.126 0.000 2.488 97 S HA 0.273 4.743 4.470 -0.001 0.000 0.278 97 S C -0.049 174.628 174.600 0.127 0.000 1.259 97 S CA -0.133 58.075 58.200 0.014 0.000 1.061 97 S CB 0.166 63.396 63.200 0.050 0.000 0.910 97 S HN 0.726 nan 8.310 nan 0.000 0.491 98 K N 3.225 123.703 120.400 0.130 0.000 2.276 98 K HA 0.393 4.713 4.320 -0.001 0.000 0.285 98 K C -0.635 176.053 176.600 0.147 0.000 1.062 98 K CA -0.054 56.323 56.287 0.150 0.000 0.918 98 K CB 0.697 33.348 32.500 0.251 0.000 1.055 98 K HN 0.519 nan 8.250 nan 0.000 0.477 99 I N 4.117 124.699 120.570 0.019 0.000 2.382 99 I HA 0.299 4.469 4.170 -0.001 0.000 0.286 99 I C -0.873 175.146 176.117 -0.163 0.000 1.002 99 I CA -0.789 60.508 61.300 -0.006 0.000 1.135 99 I CB 0.700 38.685 38.000 -0.024 0.000 1.288 99 I HN 0.497 nan 8.210 nan 0.000 0.448 100 Y N 6.298 126.605 120.300 0.011 0.000 2.605 100 Y HA 0.528 5.077 4.550 -0.001 0.000 0.343 100 Y C -2.389 173.440 175.900 -0.117 0.000 1.036 100 Y CA -2.272 55.789 58.100 -0.064 0.000 1.065 100 Y CB 1.944 40.330 38.460 -0.124 0.000 1.288 100 Y HN 0.347 nan 8.280 nan 0.000 0.481 101 P HA 0.173 nan 4.420 nan 0.000 0.276 101 P C -0.794 176.451 177.300 -0.092 0.000 1.261 101 P CA -0.507 62.546 63.100 -0.078 0.000 0.800 101 P CB 0.646 32.259 31.700 -0.146 0.000 1.066 102 L N 1.593 122.770 121.223 -0.078 0.000 2.578 102 L HA 0.033 4.372 4.340 -0.001 0.000 0.279 102 L C -1.880 174.923 176.870 -0.111 0.000 1.227 102 L CA -1.242 53.555 54.840 -0.073 0.000 0.900 102 L CB -0.784 41.228 42.059 -0.078 0.000 1.144 102 L HN 0.230 nan 8.230 nan 0.000 0.496 103 P HA -0.077 nan 4.420 nan 0.000 0.266 103 P C -0.023 177.084 177.300 -0.322 0.000 1.195 103 P CA 0.189 63.127 63.100 -0.270 0.000 0.768 103 P CB 0.222 31.809 31.700 -0.188 0.000 0.838 104 H N 2.034 120.714 119.070 -0.650 0.000 2.591 104 H HA -0.172 4.384 4.556 -0.001 0.000 0.325 104 H C -1.109 174.017 175.328 -0.336 0.000 1.096 104 H CA 0.743 56.451 56.048 -0.567 0.000 1.108 104 H CB -0.856 28.437 29.762 -0.782 0.000 1.590 104 H HN 0.335 nan 8.280 nan 0.000 0.399 105 M N 1.895 121.312 119.600 -0.305 0.000 2.446 105 M HA 0.155 4.635 4.480 -0.001 0.000 0.294 105 M C -0.273 175.855 176.300 -0.286 0.000 1.158 105 M CA -0.777 54.392 55.300 -0.217 0.000 0.899 105 M CB 1.744 34.293 32.600 -0.086 0.000 1.687 105 M HN 0.120 nan 8.290 nan 0.000 0.455 106 Y N 1.214 121.461 120.300 -0.087 0.000 2.569 106 Y HA 0.175 4.725 4.550 -0.001 0.000 0.332 106 Y C 0.575 176.435 175.900 -0.068 0.000 1.120 106 Y CA -0.289 57.754 58.100 -0.096 0.000 1.416 106 Y CB 0.327 38.758 38.460 -0.048 0.000 1.210 106 Y HN 0.243 nan 8.280 nan 0.000 0.528 107 V N 6.611 126.555 119.914 0.049 0.000 2.368 107 V HA 0.022 4.142 4.120 -0.001 0.000 0.266 107 V C 1.109 177.304 176.094 0.169 0.000 1.045 107 V CA -0.251 62.091 62.300 0.070 0.000 0.899 107 V CB 0.319 32.170 31.823 0.047 0.000 1.006 107 V HN 0.837 nan 8.190 nan 0.000 0.470 108 I N 2.809 123.507 120.570 0.214 0.000 2.127 108 I HA -0.081 4.088 4.170 -0.001 0.000 0.241 108 I C 1.180 177.545 176.117 0.413 0.000 1.075 108 I CA 1.483 62.940 61.300 0.261 0.000 1.334 108 I CB 0.021 38.126 38.000 0.176 0.000 1.040 108 I HN 0.610 nan 8.210 nan 0.000 0.405 109 K N 0.804 121.429 120.400 0.374 0.000 2.578 109 K HA 0.059 4.379 4.320 -0.001 0.000 0.263 109 K C -1.454 175.337 176.600 0.318 0.000 0.973 109 K CA -0.528 56.006 56.287 0.412 0.000 0.909 109 K CB 0.892 33.500 32.500 0.179 0.000 1.326 109 K HN 0.037 nan 8.250 nan 0.000 0.440 110 D N 5.089 125.729 120.400 0.400 0.000 3.845 110 D HA -0.204 4.436 4.640 -0.001 0.000 0.227 110 D C 0.463 176.918 176.300 0.257 0.000 1.092 110 D CA 1.796 55.978 54.000 0.302 0.000 1.148 110 D CB -0.502 40.404 40.800 0.176 0.000 0.803 110 D HN 0.796 nan 8.370 nan 0.000 0.395 111 L N -0.613 120.779 121.223 0.282 0.000 5.051 111 L HA -0.305 4.034 4.340 -0.001 0.000 0.432 111 L C 0.262 177.213 176.870 0.134 0.000 1.055 111 L CA 0.966 55.911 54.840 0.176 0.000 1.095 111 L CB -1.520 40.640 42.059 0.170 0.000 1.957 111 L HN 0.337 nan 8.230 nan 0.000 0.727 112 V N 1.000 121.003 119.914 0.149 0.000 2.311 112 V HA 0.422 4.542 4.120 -0.001 0.000 0.275 112 V C -1.909 174.247 176.094 0.103 0.000 1.022 112 V CA -1.151 61.220 62.300 0.119 0.000 0.830 112 V CB 1.313 33.208 31.823 0.120 0.000 1.012 112 V HN -0.111 nan 8.190 nan 0.000 0.452 113 P HA 0.304 nan 4.420 nan 0.000 0.290 113 P C -0.861 176.476 177.300 0.062 0.000 1.275 113 P CA -0.612 62.514 63.100 0.043 0.000 0.841 113 P CB 1.045 32.736 31.700 -0.016 0.000 1.042 114 D N 2.068 122.524 120.400 0.093 0.000 2.344 114 D HA 0.099 4.738 4.640 -0.001 0.000 0.253 114 D C 0.505 176.850 176.300 0.075 0.000 1.255 114 D CA 0.162 54.228 54.000 0.110 0.000 0.894 114 D CB -0.128 40.760 40.800 0.147 0.000 1.067 114 D HN 0.237 nan 8.370 nan 0.000 0.492 115 L N 2.518 123.753 121.223 0.020 0.000 2.667 115 L HA 0.021 4.361 4.340 -0.001 0.000 0.232 115 L C 2.180 178.975 176.870 -0.125 0.000 1.138 115 L CA -0.039 54.711 54.840 -0.150 0.000 0.921 115 L CB -0.011 41.776 42.059 -0.453 0.000 1.180 115 L HN 0.325 nan 8.230 nan 0.000 0.487 116 S N -0.686 115.084 115.700 0.117 0.000 2.400 116 S HA -0.236 4.233 4.470 -0.001 0.000 0.232 116 S C 1.651 176.361 174.600 0.183 0.000 1.025 116 S CA 1.764 60.103 58.200 0.231 0.000 0.993 116 S CB -0.485 62.831 63.200 0.192 0.000 0.808 116 S HN 0.540 nan 8.310 nan 0.000 0.478 117 N N 0.839 119.629 118.700 0.149 0.000 2.106 117 N HA -0.054 4.686 4.740 -0.001 0.000 0.188 117 N C 1.483 177.092 175.510 0.166 0.000 1.029 117 N CA 1.255 54.395 53.050 0.150 0.000 0.848 117 N CB -0.447 38.134 38.487 0.157 0.000 1.007 117 N HN 0.426 nan 8.380 nan 0.000 0.423 118 F N 0.115 120.064 119.950 -0.002 0.000 2.126 118 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 118 F C 1.345 177.148 175.800 0.004 0.000 1.096 118 F CA 1.406 59.383 58.000 -0.038 0.000 1.255 118 F CB -0.434 38.439 39.000 -0.211 0.000 0.997 118 F HN 0.129 nan 8.300 nan 0.000 0.479 119 Y N 0.288 120.620 120.300 0.052 0.000 2.314 119 Y HA 0.052 4.601 4.550 -0.000 0.000 0.293 119 Y C 2.572 178.483 175.900 0.019 0.000 1.129 119 Y CA 0.577 58.665 58.100 -0.021 0.000 1.201 119 Y CB -1.512 37.013 38.460 0.109 0.000 0.999 119 Y HN 0.174 nan 8.280 nan 0.000 0.541 120 A N -0.167 122.759 122.820 0.177 0.000 1.968 120 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 120 A C 2.088 179.705 177.584 0.054 0.000 1.169 120 A CA 1.334 53.438 52.037 0.112 0.000 0.638 120 A CB -0.536 18.524 19.000 0.100 0.000 0.812 120 A HN 0.504 nan 8.150 nan 0.000 0.446 121 Q N -2.043 117.771 119.800 0.023 0.000 2.167 121 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 121 Q C 1.888 177.874 176.000 -0.023 0.000 0.970 121 Q CA 1.553 57.350 55.803 -0.010 0.000 0.855 121 Q CB -0.309 28.421 28.738 -0.014 0.000 0.911 121 Q HN 0.826 nan 8.270 nan 0.000 0.438 122 Y N 1.564 121.756 120.300 -0.181 0.000 2.293 122 Y HA -0.174 4.375 4.550 -0.001 0.000 0.291 122 Y C 2.098 177.956 175.900 -0.071 0.000 1.137 122 Y CA 1.334 59.344 58.100 -0.149 0.000 1.202 122 Y CB 0.125 38.478 38.460 -0.177 0.000 0.990 122 Y HN -0.127 nan 8.280 nan 0.000 0.537 123 K N -0.307 120.053 120.400 -0.067 0.000 2.155 123 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 123 K C 2.268 178.790 176.600 -0.130 0.000 1.052 123 K CA 1.217 57.438 56.287 -0.111 0.000 0.948 123 K CB -0.151 32.348 32.500 -0.002 0.000 0.728 123 K HN 0.432 nan 8.250 nan 0.000 0.448 124 S N 1.006 116.649 115.700 -0.096 0.000 2.402 124 S HA -0.138 4.332 4.470 -0.001 0.000 0.229 124 S C 1.965 176.487 174.600 -0.130 0.000 1.021 124 S CA 1.020 59.171 58.200 -0.083 0.000 0.974 124 S CB -0.698 62.477 63.200 -0.041 0.000 0.800 124 S HN 0.517 nan 8.310 nan 0.000 0.484 125 I N -1.060 119.403 120.570 -0.179 0.000 3.111 125 I HA 0.248 4.418 4.170 -0.001 0.000 0.272 125 I C -0.141 175.761 176.117 -0.358 0.000 1.268 125 I CA 0.166 61.343 61.300 -0.206 0.000 1.467 125 I CB -0.953 36.958 38.000 -0.148 0.000 1.087 125 I HN 0.098 nan 8.210 nan 0.000 0.467 126 E N 1.765 121.692 120.200 -0.455 0.000 2.613 126 E HA -0.125 4.225 4.350 -0.001 0.000 0.161 126 E C -2.199 173.694 176.600 -1.179 0.000 1.664 126 E CA 0.091 56.029 56.400 -0.770 0.000 0.661 126 E CB -0.905 28.312 29.700 -0.805 0.000 1.098 126 E HN 0.452 nan 8.360 nan 0.000 0.364 127 P HA 0.071 nan 4.420 nan 0.000 0.225 127 P C -1.251 175.310 177.300 -1.233 0.000 1.813 127 P CA 0.267 62.725 63.100 -1.071 0.000 1.013 127 P CB -0.638 30.792 31.700 -0.448 0.000 1.961 128 Y N -1.386 117.982 120.300 -1.553 0.000 2.581 128 Y HA 0.516 5.065 4.550 -0.001 0.000 0.337 128 Y C -0.845 174.423 175.900 -1.053 0.000 1.108 128 Y CA -2.302 55.075 58.100 -1.206 0.000 1.033 128 Y CB 0.462 38.602 38.460 -0.533 0.000 1.318 128 Y HN -0.203 nan 8.280 nan 0.000 0.459 129 L N 3.453 124.480 121.223 -0.326 0.000 2.477 129 L HA 0.291 4.630 4.340 -0.001 0.000 0.272 129 L C -0.551 176.341 176.870 0.037 0.000 1.157 129 L CA 0.443 55.310 54.840 0.044 0.000 0.889 129 L CB 0.150 42.385 42.059 0.292 0.000 1.158 129 L HN 0.654 nan 8.230 nan 0.000 0.473 130 K N 5.755 126.155 120.400 0.001 0.000 2.425 130 K HA 0.399 4.718 4.320 -0.001 0.000 0.259 130 K C -0.713 175.964 176.600 0.129 0.000 0.978 130 K CA -0.872 55.388 56.287 -0.044 0.000 0.883 130 K CB 1.367 33.669 32.500 -0.329 0.000 1.110 130 K HN 0.415 nan 8.250 nan 0.000 0.436 131 K N 1.881 122.344 120.400 0.106 0.000 2.166 131 K HA 0.300 4.620 4.320 -0.001 0.000 0.245 131 K C 0.721 177.479 176.600 0.263 0.000 0.967 131 K CA -0.718 55.648 56.287 0.133 0.000 0.863 131 K CB 1.346 33.843 32.500 -0.005 0.000 1.107 131 K HN 0.286 nan 8.250 nan 0.000 0.436 132 K N 0.671 121.190 120.400 0.197 0.000 2.366 132 K HA 0.016 4.336 4.320 -0.001 0.000 0.198 132 K C -0.288 176.375 176.600 0.105 0.000 1.044 132 K CA 0.858 57.249 56.287 0.173 0.000 0.973 132 K CB 0.276 32.798 32.500 0.037 0.000 0.767 132 K HN 0.457 nan 8.250 nan 0.000 0.475 133 D N 1.493 121.935 120.400 0.070 0.000 2.458 133 D HA 0.104 4.744 4.640 -0.001 0.000 0.258 133 D C -0.113 176.229 176.300 0.069 0.000 1.134 133 D CA -0.043 53.991 54.000 0.057 0.000 0.915 133 D CB 1.269 42.094 40.800 0.041 0.000 1.028 133 D HN -0.015 nan 8.370 nan 0.000 0.508 134 E N -0.280 119.959 120.200 0.064 0.000 2.502 134 E HA -0.076 4.273 4.350 -0.001 0.000 0.194 134 E C 1.796 178.428 176.600 0.053 0.000 1.062 134 E CA 0.119 56.553 56.400 0.057 0.000 0.867 134 E CB 0.268 29.984 29.700 0.028 0.000 0.888 134 E HN 0.272 nan 8.360 nan 0.000 0.510 135 S N 0.065 115.797 115.700 0.054 0.000 2.436 135 S HA -0.053 4.417 4.470 -0.001 0.000 0.228 135 S C 1.549 176.179 174.600 0.049 0.000 1.014 135 S CA 0.379 58.605 58.200 0.043 0.000 0.950 135 S CB 0.138 63.360 63.200 0.036 0.000 0.784 135 S HN 0.072 nan 8.310 nan 0.000 0.504 136 Q N 1.066 120.913 119.800 0.078 0.000 2.189 136 Q HA 0.321 4.660 4.340 -0.001 0.000 0.221 136 Q C -0.442 175.606 176.000 0.081 0.000 0.848 136 Q CA -0.008 55.844 55.803 0.081 0.000 1.007 136 Q CB 0.321 29.125 28.738 0.110 0.000 1.116 136 Q HN 0.723 nan 8.270 nan 0.000 0.481 137 E N 0.145 120.391 120.200 0.075 0.000 2.265 137 E HA 0.262 4.611 4.350 -0.001 0.000 0.272 137 E C 0.284 176.879 176.600 -0.008 0.000 1.067 137 E CA 0.302 56.733 56.400 0.052 0.000 0.900 137 E CB 0.109 29.848 29.700 0.064 0.000 1.017 137 E HN 0.459 nan 8.360 nan 0.000 0.431 138 G N 4.311 113.077 108.800 -0.058 0.000 2.167 138 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.194 138 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.194 138 G C 0.368 175.234 174.900 -0.057 0.000 1.027 138 G CA 0.433 45.496 45.100 -0.062 0.000 0.717 138 G HN 0.658 nan 8.290 nan 0.000 0.501 139 K N -2.559 117.800 120.400 -0.070 0.000 2.620 139 K HA 0.361 4.680 4.320 -0.001 0.000 0.208 139 K C 0.314 176.876 176.600 -0.063 0.000 1.582 139 K CA -0.247 56.010 56.287 -0.050 0.000 1.083 139 K CB 0.543 33.029 32.500 -0.023 0.000 1.420 139 K HN 0.176 nan 8.250 nan 0.000 0.582 140 Q N 2.376 122.118 119.800 -0.096 0.000 2.285 140 Q HA 0.172 4.511 4.340 -0.001 0.000 0.269 140 Q C -1.369 174.499 176.000 -0.221 0.000 1.030 140 Q CA -0.405 55.339 55.803 -0.098 0.000 0.788 140 Q CB 2.424 31.147 28.738 -0.025 0.000 1.266 140 Q HN 0.385 nan 8.270 nan 0.000 0.438 141 Q N 1.744 121.441 119.800 -0.172 0.000 2.313 141 Q HA 0.239 4.578 4.340 -0.001 0.000 0.266 141 Q C -0.809 175.124 176.000 -0.112 0.000 0.989 141 Q CA 0.054 55.730 55.803 -0.211 0.000 0.890 141 Q CB 0.129 28.804 28.738 -0.105 0.000 1.200 141 Q HN 0.454 nan 8.270 nan 0.000 0.396 142 Y N 2.429 122.736 120.300 0.012 0.000 2.465 142 Y HA 0.108 4.658 4.550 -0.000 0.000 0.331 142 Y C 0.276 176.180 175.900 0.006 0.000 1.102 142 Y CA -0.861 57.247 58.100 0.013 0.000 1.358 142 Y CB 0.462 38.936 38.460 0.023 0.000 1.213 142 Y HN 0.481 nan 8.280 nan 0.000 0.525 143 L N 4.836 126.156 121.223 0.162 0.000 2.433 143 L HA 0.104 4.444 4.340 -0.001 0.000 0.275 143 L C -0.007 176.904 176.870 0.069 0.000 1.128 143 L CA 0.430 55.321 54.840 0.084 0.000 0.875 143 L CB 0.351 42.445 42.059 0.058 0.000 1.171 143 L HN 0.628 nan 8.230 nan 0.000 0.463 144 Q N 3.033 122.861 119.800 0.047 0.000 2.321 144 Q HA 0.353 4.693 4.340 -0.001 0.000 0.270 144 Q C -0.503 175.503 176.000 0.009 0.000 1.032 144 Q CA -0.698 55.120 55.803 0.026 0.000 0.784 144 Q CB 1.990 30.742 28.738 0.022 0.000 1.264 144 Q HN 0.726 nan 8.270 nan 0.000 0.448 145 S N 3.046 118.748 115.700 0.004 0.000 2.585 145 S HA 0.118 4.588 4.470 -0.001 0.000 0.273 145 S C 1.432 176.029 174.600 -0.006 0.000 1.339 145 S CA -0.300 57.900 58.200 0.000 0.000 1.028 145 S CB 0.357 63.557 63.200 0.001 0.000 0.906 145 S HN 0.772 nan 8.310 nan 0.000 0.528 146 I N -1.450 119.117 120.570 -0.006 0.000 2.335 146 I HA -0.094 4.076 4.170 -0.001 0.000 0.251 146 I C 2.195 178.308 176.117 -0.006 0.000 1.129 146 I CA 1.559 62.854 61.300 -0.008 0.000 1.402 146 I CB -0.390 37.607 38.000 -0.005 0.000 1.069 146 I HN 0.697 nan 8.210 nan 0.000 0.424 147 E N 1.401 121.599 120.200 -0.003 0.000 2.285 147 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 147 E C 1.809 178.406 176.600 -0.004 0.000 0.997 147 E CA 0.894 57.293 56.400 -0.001 0.000 0.845 147 E CB 0.132 29.833 29.700 0.001 0.000 0.782 147 E HN 0.695 nan 8.360 nan 0.000 0.491 148 E N -0.181 120.013 120.200 -0.010 0.000 2.385 148 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 148 E C 1.915 178.498 176.600 -0.028 0.000 1.013 148 E CA 0.164 56.553 56.400 -0.018 0.000 0.866 148 E CB 0.178 29.869 29.700 -0.016 0.000 0.832 148 E HN -0.095 nan 8.360 nan 0.000 0.500 149 R N 1.252 121.736 120.500 -0.027 0.000 2.200 149 R HA -0.032 4.308 4.340 -0.001 0.000 0.208 149 R C 1.671 177.959 176.300 -0.021 0.000 1.033 149 R CA 0.921 56.997 56.100 -0.040 0.000 1.000 149 R CB 0.073 30.345 30.300 -0.047 0.000 0.906 149 R HN 0.016 nan 8.270 nan 0.000 0.462 150 E N 0.748 120.946 120.200 -0.004 0.000 2.118 150 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 150 E C 1.324 177.938 176.600 0.022 0.000 0.992 150 E CA 0.920 57.329 56.400 0.015 0.000 0.804 150 E CB 0.021 29.729 29.700 0.014 0.000 0.741 150 E HN 0.220 nan 8.360 nan 0.000 0.458 151 K N 0.446 120.849 120.400 0.004 0.000 2.360 151 K HA -0.049 4.270 4.320 -0.001 0.000 0.201 151 K C 2.060 178.658 176.600 -0.003 0.000 1.046 151 K CA 0.460 56.747 56.287 0.001 0.000 0.945 151 K CB -0.036 32.446 32.500 -0.030 0.000 0.750 151 K HN 0.221 nan 8.250 nan 0.000 0.464 152 L N 0.459 121.682 121.223 0.000 0.000 2.477 152 L HA 0.042 4.382 4.340 -0.001 0.000 0.220 152 L C 0.162 177.137 176.870 0.175 0.000 1.106 152 L CA -0.092 54.763 54.840 0.024 0.000 0.851 152 L CB 0.007 42.039 42.059 -0.046 0.000 0.994 152 L HN -0.078 nan 8.230 nan 0.000 0.462 153 D N 1.300 121.799 120.400 0.164 0.000 2.450 153 D HA 0.203 4.843 4.640 -0.001 0.000 0.247 153 D C 1.214 177.551 176.300 0.062 0.000 1.162 153 D CA 1.394 55.508 54.000 0.190 0.000 0.879 153 D CB 1.232 42.110 40.800 0.129 0.000 1.163 153 D HN 0.295 nan 8.370 nan 0.000 0.472 154 G N 1.770 110.535 108.800 -0.058 0.000 2.175 154 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 154 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 154 G C 0.849 175.701 174.900 -0.079 0.000 0.982 154 G CA 0.295 45.342 45.100 -0.089 0.000 0.641 154 G HN 0.501 nan 8.290 nan 0.000 0.527 155 L N -1.251 119.940 121.223 -0.054 0.000 2.624 155 L HA 0.234 4.574 4.340 -0.001 0.000 0.222 155 L C 2.350 179.201 176.870 -0.032 0.000 1.046 155 L CA 0.729 55.561 54.840 -0.012 0.000 0.872 155 L CB -0.426 41.656 42.059 0.037 0.000 1.190 155 L HN 0.337 nan 8.230 nan 0.000 0.487 156 Y N 0.387 120.648 120.300 -0.065 0.000 2.439 156 Y HA -0.007 4.543 4.550 -0.001 0.000 0.292 156 Y C 1.841 177.728 175.900 -0.022 0.000 1.130 156 Y CA 0.649 58.710 58.100 -0.066 0.000 1.254 156 Y CB -0.669 37.740 38.460 -0.086 0.000 1.000 156 Y HN 0.050 nan 8.280 nan 0.000 0.554 157 E N 0.504 120.320 120.200 -0.640 0.000 2.409 157 E HA -0.053 4.296 4.350 -0.001 0.000 0.198 157 E C 0.789 177.283 176.600 -0.177 0.000 1.024 157 E CA 0.491 56.602 56.400 -0.480 0.000 0.861 157 E CB -0.400 28.996 29.700 -0.507 0.000 0.788 157 E HN 0.469 nan 8.360 nan 0.000 0.521 158 C N 0.629 119.867 119.300 -0.104 0.000 2.597 158 C HA -0.055 4.404 4.460 -0.001 0.000 0.412 158 C C 1.563 176.544 174.990 -0.015 0.000 1.348 158 C CA -0.367 58.627 59.018 -0.041 0.000 1.769 158 C CB -0.365 27.373 27.740 -0.003 0.000 2.641 158 C HN 0.361 nan 8.230 nan 0.000 0.612 159 I N 4.627 125.191 120.570 -0.011 0.000 3.708 159 I HA 0.128 4.298 4.170 -0.001 0.000 0.302 159 I C 1.567 177.699 176.117 0.024 0.000 1.255 159 I CA 0.657 61.959 61.300 0.004 0.000 1.362 159 I CB -0.971 37.026 38.000 -0.004 0.000 1.100 159 I HN 0.815 nan 8.210 nan 0.000 0.434 160 L N 0.976 122.221 121.223 0.037 0.000 3.865 160 L HA -0.277 4.062 4.340 -0.001 0.000 0.408 160 L C 1.867 178.816 176.870 0.131 0.000 1.209 160 L CA 0.184 55.101 54.840 0.130 0.000 0.940 160 L CB -2.204 39.897 42.059 0.071 0.000 1.971 160 L HN 0.462 nan 8.230 nan 0.000 0.899 161 C N -2.001 117.306 119.300 0.012 0.000 2.432 161 C HA 0.442 4.902 4.460 -0.001 0.000 0.280 161 C C 2.150 177.002 174.990 -0.230 0.000 1.353 161 C CA 0.495 59.476 59.018 -0.062 0.000 1.766 161 C CB -0.192 27.516 27.740 -0.053 0.000 1.924 161 C HN 1.640 nan 8.230 nan 0.000 0.509 162 A N -1.403 121.231 122.820 -0.309 0.000 3.384 162 A HA -0.248 4.072 4.320 -0.001 0.000 0.260 162 A C 1.356 178.718 177.584 -0.370 0.000 1.168 162 A CA 0.934 52.593 52.037 -0.630 0.000 1.253 162 A CB -2.647 15.546 19.000 -1.344 0.000 1.122 162 A HN 0.819 nan 8.150 nan 0.000 0.934 163 C N -0.355 118.818 119.300 -0.213 0.000 2.411 163 C HA -0.208 4.251 4.460 -0.001 0.000 0.279 163 C C 2.915 177.830 174.990 -0.125 0.000 1.288 163 C CA 1.602 60.538 59.018 -0.137 0.000 1.764 163 C CB -1.950 25.737 27.740 -0.089 0.000 1.974 163 C HN 1.233 nan 8.230 nan 0.000 0.498 164 C N -0.780 118.436 119.300 -0.140 0.000 2.500 164 C HA 0.020 4.480 4.460 -0.001 0.000 0.279 164 C C 2.838 177.713 174.990 -0.192 0.000 1.288 164 C CA 0.997 59.935 59.018 -0.132 0.000 1.710 164 C CB -1.444 26.234 27.740 -0.104 0.000 2.052 164 C HN 0.506 nan 8.230 nan 0.000 0.488 165 S N 0.708 116.238 115.700 -0.285 0.000 2.368 165 S HA -0.166 4.304 4.470 -0.001 0.000 0.225 165 S C 1.976 176.335 174.600 -0.402 0.000 1.030 165 S CA 2.084 59.972 58.200 -0.520 0.000 0.999 165 S CB -0.778 61.922 63.200 -0.835 0.000 0.844 165 S HN 0.779 nan 8.310 nan 0.000 0.459 166 T N 1.389 115.813 114.554 -0.216 0.000 3.160 166 T HA 0.036 4.386 4.350 -0.001 0.000 0.257 166 T C 1.729 176.577 174.700 0.246 0.000 1.147 166 T CA 1.090 63.243 62.100 0.088 0.000 1.064 166 T CB -0.299 68.576 68.868 0.011 0.000 0.949 166 T HN 0.508 nan 8.240 nan 0.000 0.526 167 S N -1.117 114.575 115.700 -0.014 0.000 2.503 167 S HA 0.134 4.604 4.470 -0.001 0.000 0.215 167 S C 1.056 175.366 174.600 -0.483 0.000 1.003 167 S CA -0.381 57.782 58.200 -0.061 0.000 0.910 167 S CB -0.602 62.561 63.200 -0.062 0.000 0.790 167 S HN 0.485 nan 8.310 nan 0.000 0.514 168 C N 4.194 123.186 119.300 -0.513 0.000 2.627 168 C HA 0.464 4.923 4.460 -0.001 0.000 0.404 168 C C -1.090 173.194 174.990 -1.177 0.000 1.340 168 C CA -1.580 57.092 59.018 -0.577 0.000 1.758 168 C CB 0.571 28.193 27.740 -0.197 0.000 2.501 168 C HN 0.367 nan 8.230 nan 0.000 0.588 169 P HA -0.107 nan 4.420 nan 0.000 0.215 169 P C 1.849 178.665 177.300 -0.806 0.000 1.153 169 P CA 1.397 63.737 63.100 -1.265 0.000 0.853 169 P CB 0.064 31.479 31.700 -0.474 0.000 0.788 170 S N -2.137 113.390 115.700 -0.289 0.000 2.399 170 S HA -0.194 4.275 4.470 -0.001 0.000 0.231 170 S C 1.843 176.477 174.600 0.056 0.000 1.022 170 S CA 0.800 58.994 58.200 -0.009 0.000 0.983 170 S CB -0.972 62.213 63.200 -0.025 0.000 0.803 170 S HN 0.104 nan 8.310 nan 0.000 0.480 171 Y N 0.381 120.635 120.300 -0.076 0.000 2.373 171 Y HA -0.040 4.510 4.550 -0.001 0.000 0.293 171 Y C 1.666 177.516 175.900 -0.085 0.000 1.129 171 Y CA 1.123 59.251 58.100 0.046 0.000 1.226 171 Y CB -0.175 38.288 38.460 0.005 0.000 1.000 171 Y HN 0.338 nan 8.280 nan 0.000 0.549 172 W N -0.388 120.651 121.300 -0.434 0.000 2.353 172 W HA -0.196 4.464 4.660 -0.001 0.000 0.319 172 W C 2.100 178.053 176.519 -0.944 0.000 1.207 172 W CA 1.103 57.889 57.345 -0.932 0.000 1.291 172 W CB -1.717 26.943 29.460 -1.334 0.000 1.159 172 W HN 0.217 nan 8.180 nan 0.000 0.478 173 W N 0.007 121.258 121.300 -0.082 0.000 2.381 173 W HA -0.148 4.512 4.660 -0.000 0.000 0.301 173 W C 0.660 177.146 176.519 -0.054 0.000 1.205 173 W CA 0.708 58.010 57.345 -0.072 0.000 1.285 173 W CB -1.063 28.412 29.460 0.024 0.000 1.133 173 W HN -0.187 nan 8.180 nan 0.000 0.521 174 N N -0.266 118.525 118.700 0.152 0.000 2.806 174 N HA 0.225 4.965 4.740 -0.001 0.000 0.315 174 N C 0.704 176.175 175.510 -0.065 0.000 1.738 174 N CA 0.018 53.129 53.050 0.102 0.000 0.993 174 N CB 0.755 39.396 38.487 0.258 0.000 1.324 174 N HN 0.050 nan 8.380 nan 0.000 0.493 175 G N -0.232 108.411 108.800 -0.262 0.000 3.026 175 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.208 175 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.208 175 G C 0.725 175.440 174.900 -0.309 0.000 1.169 175 G CA 0.119 44.848 45.100 -0.620 0.000 0.788 175 G HN 0.418 nan 8.290 nan 0.000 0.533 176 D N -0.047 120.268 120.400 -0.140 0.000 2.525 176 D HA 0.029 4.668 4.640 -0.001 0.000 0.248 176 D C 1.866 178.124 176.300 -0.071 0.000 1.000 176 D CA 0.367 54.323 54.000 -0.074 0.000 0.923 176 D CB -0.106 40.662 40.800 -0.055 0.000 1.101 176 D HN 0.228 nan 8.370 nan 0.000 0.493 177 K N -0.927 119.408 120.400 -0.108 0.000 2.244 177 K HA 0.032 4.352 4.320 -0.001 0.000 0.200 177 K C 0.187 176.868 176.600 0.136 0.000 1.052 177 K CA -0.174 56.040 56.287 -0.122 0.000 0.980 177 K CB 0.390 32.515 32.500 -0.625 0.000 0.838 177 K HN 0.068 nan 8.250 nan 0.000 0.481 178 Y N 2.030 122.375 120.300 0.075 0.000 2.335 178 Y HA 0.051 4.600 4.550 -0.000 0.000 0.331 178 Y C 1.051 177.073 175.900 0.203 0.000 1.094 178 Y CA -0.607 57.599 58.100 0.175 0.000 1.253 178 Y CB 0.538 39.122 38.460 0.206 0.000 1.203 178 Y HN -0.098 nan 8.280 nan 0.000 0.508 179 L N 4.906 125.971 121.223 -0.263 0.000 2.109 179 L HA 0.139 4.479 4.340 -0.001 0.000 0.207 179 L C 1.275 177.951 176.870 -0.323 0.000 1.086 179 L CA 1.040 55.755 54.840 -0.207 0.000 0.760 179 L CB -0.860 41.111 42.059 -0.147 0.000 0.910 179 L HN 1.029 nan 8.230 nan 0.000 0.437 180 G N -1.104 107.093 108.800 -1.005 0.000 2.730 180 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.686 180 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.686 180 G C -2.213 172.468 174.900 -0.365 0.000 1.343 180 G CA -0.375 44.309 45.100 -0.693 0.000 0.826 180 G HN -0.029 nan 8.290 nan 0.000 0.582 181 P HA -0.112 nan 4.420 nan 0.000 0.215 181 P C 2.115 179.376 177.300 -0.066 0.000 1.153 181 P CA 2.794 65.835 63.100 -0.097 0.000 0.853 181 P CB -0.153 31.499 31.700 -0.080 0.000 0.788 182 A N -0.038 122.751 122.820 -0.052 0.000 1.883 182 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 182 A C 2.479 180.086 177.584 0.038 0.000 1.186 182 A CA 2.392 54.455 52.037 0.043 0.000 0.624 182 A CB -1.657 17.481 19.000 0.231 0.000 0.822 182 A HN 0.098 nan 8.150 nan 0.000 0.444 183 V N -0.145 119.758 119.914 -0.018 0.000 2.346 183 V HA -0.170 3.949 4.120 -0.001 0.000 0.244 183 V C 2.514 178.630 176.094 0.036 0.000 1.037 183 V CA 1.588 63.896 62.300 0.013 0.000 1.029 183 V CB -0.848 30.935 31.823 -0.068 0.000 0.663 183 V HN 0.536 nan 8.190 nan 0.000 0.454 184 L N -0.767 120.442 121.223 -0.024 0.000 2.079 184 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 184 L C 2.548 179.449 176.870 0.053 0.000 1.081 184 L CA 1.837 56.674 54.840 -0.005 0.000 0.752 184 L CB -0.455 41.579 42.059 -0.042 0.000 0.896 184 L HN 0.356 nan 8.230 nan 0.000 0.433 185 M N -0.851 118.779 119.600 0.051 0.000 2.159 185 M HA -0.222 4.258 4.480 -0.001 0.000 0.263 185 M C 2.326 178.717 176.300 0.151 0.000 1.063 185 M CA 1.595 56.947 55.300 0.087 0.000 1.110 185 M CB -0.019 32.608 32.600 0.046 0.000 1.374 185 M HN 0.283 nan 8.290 nan 0.000 0.411 186 Q N -0.365 119.534 119.800 0.164 0.000 2.123 186 Q HA -0.050 4.289 4.340 -0.001 0.000 0.199 186 Q C 2.083 178.249 176.000 0.277 0.000 0.966 186 Q CA 1.597 57.541 55.803 0.235 0.000 0.845 186 Q CB -0.523 28.447 28.738 0.387 0.000 0.907 186 Q HN 0.641 nan 8.270 nan 0.000 0.439 187 A N 0.138 123.080 122.820 0.203 0.000 1.972 187 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 187 A C 1.944 179.635 177.584 0.178 0.000 1.169 187 A CA 1.266 53.404 52.037 0.167 0.000 0.635 187 A CB -0.709 18.337 19.000 0.076 0.000 0.810 187 A HN 0.400 nan 8.150 nan 0.000 0.446 188 Y N 0.172 120.495 120.300 0.039 0.000 2.263 188 Y HA -0.107 4.442 4.550 -0.001 0.000 0.292 188 Y C 2.469 178.361 175.900 -0.013 0.000 1.130 188 Y CA 1.717 59.821 58.100 0.007 0.000 1.179 188 Y CB -0.269 38.185 38.460 -0.010 0.000 0.998 188 Y HN 0.254 nan 8.280 nan 0.000 0.532 189 R N -0.363 120.105 120.500 -0.054 0.000 2.127 189 R HA -0.229 4.111 4.340 -0.001 0.000 0.238 189 R C 1.235 177.268 176.300 -0.445 0.000 1.134 189 R CA 2.135 58.063 56.100 -0.287 0.000 0.975 189 R CB -0.852 29.272 30.300 -0.294 0.000 0.865 189 R HN 0.542 nan 8.270 nan 0.000 0.447 190 W N -0.740 120.502 121.300 -0.098 0.000 3.197 190 W HA 0.206 4.865 4.660 -0.001 0.000 0.274 190 W C 1.970 178.412 176.519 -0.127 0.000 1.297 190 W CA -0.325 56.957 57.345 -0.104 0.000 1.662 190 W CB 0.121 29.513 29.460 -0.113 0.000 1.106 190 W HN 0.003 nan 8.180 nan 0.000 0.663 191 M N 0.354 119.939 119.600 -0.025 0.000 2.191 191 M HA -0.091 4.389 4.480 -0.001 0.000 0.262 191 M C 2.175 178.382 176.300 -0.155 0.000 1.083 191 M CA 1.228 56.477 55.300 -0.085 0.000 1.154 191 M CB -0.432 32.105 32.600 -0.103 0.000 1.344 191 M HN -0.059 nan 8.290 nan 0.000 0.431 192 I N -1.644 118.734 120.570 -0.320 0.000 3.578 192 I HA 0.026 4.195 4.170 -0.001 0.000 0.295 192 I C 0.322 176.335 176.117 -0.173 0.000 1.280 192 I CA 0.682 61.822 61.300 -0.267 0.000 1.347 192 I CB -1.386 36.380 38.000 -0.390 0.000 1.051 192 I HN 0.106 nan 8.210 nan 0.000 0.460 193 D N 2.819 123.122 120.400 -0.161 0.000 2.451 193 D HA -0.085 4.555 4.640 -0.001 0.000 0.254 193 D C 1.570 177.844 176.300 -0.043 0.000 1.204 193 D CA 0.808 54.742 54.000 -0.110 0.000 0.896 193 D CB 1.280 42.016 40.800 -0.108 0.000 1.136 193 D HN 0.449 nan 8.370 nan 0.000 0.499 194 S N 4.791 120.465 115.700 -0.043 0.000 2.380 194 S HA -0.283 4.186 4.470 -0.001 0.000 0.229 194 S C 1.736 176.325 174.600 -0.018 0.000 1.043 194 S CA 1.023 59.207 58.200 -0.027 0.000 1.038 194 S CB -0.066 63.122 63.200 -0.021 0.000 0.872 194 S HN 0.586 nan 8.310 nan 0.000 0.456 195 R N 1.446 121.943 120.500 -0.004 0.000 2.092 195 R HA 0.139 4.479 4.340 -0.001 0.000 0.231 195 R C 0.452 176.739 176.300 -0.022 0.000 1.119 195 R CA 0.973 57.051 56.100 -0.037 0.000 0.970 195 R CB -0.652 29.650 30.300 0.002 0.000 0.864 195 R HN 0.484 nan 8.270 nan 0.000 0.440 196 D N 0.639 121.075 120.400 0.059 0.000 2.472 196 D HA -0.061 4.578 4.640 -0.001 0.000 0.248 196 D C 0.103 176.447 176.300 0.074 0.000 1.174 196 D CA 0.396 54.461 54.000 0.107 0.000 0.883 196 D CB 0.705 41.614 40.800 0.182 0.000 1.149 196 D HN 0.009 nan 8.370 nan 0.000 0.488 197 D N 2.505 122.974 120.400 0.116 0.000 2.301 197 D HA -0.017 4.623 4.640 -0.001 0.000 0.206 197 D C 0.065 176.372 176.300 0.011 0.000 0.979 197 D CA 0.307 54.340 54.000 0.055 0.000 0.874 197 D CB 0.062 40.892 40.800 0.049 0.000 0.968 197 D HN 0.363 nan 8.370 nan 0.000 0.510 198 F N 1.134 121.062 119.950 -0.036 0.000 2.451 198 F HA 0.220 4.746 4.527 -0.001 0.000 0.356 198 F C 1.416 177.183 175.800 -0.054 0.000 1.178 198 F CA 0.069 58.042 58.000 -0.045 0.000 1.210 198 F CB 0.862 39.828 39.000 -0.058 0.000 1.504 198 F HN -0.270 nan 8.300 nan 0.000 0.598 199 T N -0.708 113.861 114.554 0.024 0.000 3.019 199 T HA -0.039 4.311 4.350 -0.001 0.000 0.247 199 T C 1.848 176.497 174.700 -0.084 0.000 0.992 199 T CA 0.085 62.176 62.100 -0.014 0.000 1.036 199 T CB 0.117 68.971 68.868 -0.022 0.000 1.063 199 T HN 0.504 nan 8.240 nan 0.000 0.476 200 E N 1.664 121.808 120.200 -0.092 0.000 2.051 200 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 200 E C 2.144 178.656 176.600 -0.148 0.000 0.991 200 E CA 1.336 57.651 56.400 -0.142 0.000 0.799 200 E CB 0.119 29.815 29.700 -0.006 0.000 0.748 200 E HN 0.498 nan 8.360 nan 0.000 0.449 201 E N 0.626 120.798 120.200 -0.046 0.000 2.274 201 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 201 E C 1.993 178.583 176.600 -0.016 0.000 0.996 201 E CA 0.575 56.977 56.400 0.004 0.000 0.840 201 E CB -0.332 29.418 29.700 0.083 0.000 0.772 201 E HN 0.256 nan 8.360 nan 0.000 0.491 202 R N 0.397 120.879 120.500 -0.030 0.000 2.096 202 R HA 0.044 4.383 4.340 -0.001 0.000 0.235 202 R C 2.594 178.842 176.300 -0.087 0.000 1.127 202 R CA 1.104 57.173 56.100 -0.050 0.000 0.968 202 R CB -0.261 30.019 30.300 -0.033 0.000 0.861 202 R HN 0.200 nan 8.270 nan 0.000 0.440 203 L N -0.301 120.817 121.223 -0.174 0.000 2.217 203 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 203 L C 2.490 179.252 176.870 -0.179 0.000 1.107 203 L CA 0.799 55.485 54.840 -0.257 0.000 0.783 203 L CB -0.313 41.389 42.059 -0.595 0.000 0.919 203 L HN 0.200 nan 8.230 nan 0.000 0.442 204 A N -0.352 122.392 122.820 -0.128 0.000 2.014 204 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 204 A C 2.087 179.691 177.584 0.033 0.000 1.163 204 A CA 1.114 53.156 52.037 0.009 0.000 0.652 204 A CB -0.216 18.813 19.000 0.047 0.000 0.808 204 A HN 0.134 nan 8.150 nan 0.000 0.449 205 K N -0.424 119.979 120.400 0.005 0.000 2.574 205 K HA 0.149 4.468 4.320 -0.001 0.000 0.193 205 K C 0.626 177.243 176.600 0.028 0.000 1.035 205 K CA 0.541 56.837 56.287 0.015 0.000 0.982 205 K CB -0.266 32.228 32.500 -0.011 0.000 0.795 205 K HN 0.524 nan 8.250 nan 0.000 0.491 206 L N 0.121 121.363 121.223 0.032 0.000 2.959 206 L HA 0.171 4.510 4.340 -0.001 0.000 0.259 206 L C 0.100 177.039 176.870 0.116 0.000 1.185 206 L CA -0.218 54.646 54.840 0.040 0.000 0.998 206 L CB 0.478 42.517 42.059 -0.032 0.000 1.337 206 L HN -0.059 nan 8.230 nan 0.000 0.555 207 Q N 2.398 122.282 119.800 0.141 0.000 3.170 207 Q HA 0.146 4.486 4.340 -0.001 0.000 0.346 207 Q C -0.897 175.206 176.000 0.171 0.000 1.333 207 Q CA 0.223 56.140 55.803 0.190 0.000 0.958 207 Q CB -0.016 28.822 28.738 0.166 0.000 1.600 207 Q HN 0.547 nan 8.270 nan 0.000 0.482 208 D N -3.458 117.065 120.400 0.205 0.000 2.655 208 D HA 0.267 4.906 4.640 -0.001 0.000 0.229 208 D C -2.428 173.992 176.300 0.201 0.000 1.229 208 D CA -1.701 52.411 54.000 0.187 0.000 0.807 208 D CB 1.130 42.047 40.800 0.195 0.000 1.514 208 D HN -0.271 nan 8.370 nan 0.000 0.444 209 P HA 0.013 nan 4.420 nan 0.000 0.226 209 P C -0.046 177.095 177.300 -0.265 0.000 1.146 209 P CA 0.909 63.932 63.100 -0.129 0.000 0.773 209 P CB 0.017 31.518 31.700 -0.332 0.000 0.772 210 F N -1.706 118.329 119.950 0.141 0.000 2.536 210 F HA 0.084 4.610 4.527 -0.001 0.000 0.278 210 F C 2.478 178.413 175.800 0.225 0.000 0.945 210 F CA 0.406 58.496 58.000 0.150 0.000 1.244 210 F CB -1.143 37.943 39.000 0.143 0.000 1.118 210 F HN -0.325 nan 8.300 nan 0.000 0.725 211 S N 0.928 116.852 115.700 0.373 0.000 2.426 211 S HA -0.298 4.171 4.470 -0.001 0.000 0.259 211 S C 1.797 176.538 174.600 0.235 0.000 1.096 211 S CA 2.552 60.900 58.200 0.248 0.000 1.219 211 S CB -0.749 62.535 63.200 0.140 0.000 1.124 211 S HN 0.343 nan 8.310 nan 0.000 0.436 212 L N -1.637 119.637 121.223 0.084 0.000 2.547 212 L HA 0.363 4.703 4.340 -0.001 0.000 0.218 212 L C 0.654 177.430 176.870 -0.158 0.000 1.048 212 L CA 0.646 55.441 54.840 -0.075 0.000 0.859 212 L CB 0.047 41.871 42.059 -0.391 0.000 1.128 212 L HN 0.214 nan 8.230 nan 0.000 0.483 213 Y N -0.535 119.772 120.300 0.012 0.000 2.547 213 Y HA 0.245 4.794 4.550 -0.001 0.000 0.325 213 Y C 1.711 177.425 175.900 -0.310 0.000 1.165 213 Y CA -0.027 57.995 58.100 -0.131 0.000 1.300 213 Y CB -0.250 38.147 38.460 -0.104 0.000 1.126 213 Y HN 0.088 nan 8.280 nan 0.000 0.513 214 R N -0.483 119.823 120.500 -0.324 0.000 2.362 214 R HA 0.170 4.509 4.340 -0.001 0.000 0.227 214 R C 0.061 175.782 176.300 -0.966 0.000 0.905 214 R CA -0.144 55.574 56.100 -0.637 0.000 1.067 214 R CB -0.365 29.595 30.300 -0.566 0.000 1.078 214 R HN 0.333 nan 8.270 nan 0.000 0.516 215 C N 1.090 119.957 119.300 -0.722 0.000 2.593 215 C HA 0.202 4.662 4.460 -0.001 0.000 0.409 215 C C 0.594 175.271 174.990 -0.523 0.000 1.304 215 C CA -0.321 58.429 59.018 -0.446 0.000 2.007 215 C CB -0.022 27.648 27.740 -0.117 0.000 2.614 215 C HN 0.575 nan 8.230 nan 0.000 0.585 216 H N 3.401 122.423 119.070 -0.079 0.000 2.567 216 H HA 0.117 4.673 4.556 -0.001 0.000 0.267 216 H C 1.179 176.489 175.328 -0.031 0.000 1.148 216 H CA 0.953 56.974 56.048 -0.045 0.000 1.031 216 H CB -0.230 29.504 29.762 -0.046 0.000 1.691 216 H HN 1.005 nan 8.280 nan 0.000 0.588 217 T N -0.683 113.888 114.554 0.029 0.000 3.720 217 T HA -0.204 4.146 4.350 -0.001 0.000 0.381 217 T C 1.207 175.917 174.700 0.017 0.000 0.763 217 T CA 0.578 62.686 62.100 0.013 0.000 1.957 217 T CB -2.591 66.281 68.868 0.008 0.000 1.767 217 T HN 0.424 nan 8.240 nan 0.000 0.743 218 I N -0.305 120.273 120.570 0.013 0.000 2.546 218 I HA -0.036 4.133 4.170 -0.001 0.000 0.255 218 I C 2.118 178.221 176.117 -0.024 0.000 1.163 218 I CA 0.923 62.220 61.300 -0.006 0.000 1.457 218 I CB -0.239 37.745 38.000 -0.027 0.000 1.092 218 I HN 0.533 nan 8.210 nan 0.000 0.434 219 M N -0.195 119.387 119.600 -0.029 0.000 2.908 219 M HA -0.297 4.182 4.480 -0.001 0.000 0.191 219 M C 1.060 177.333 176.300 -0.044 0.000 0.619 219 M CA 0.599 55.878 55.300 -0.034 0.000 0.709 219 M CB -2.426 30.159 32.600 -0.024 0.000 2.554 219 M HN 0.465 nan 8.290 nan 0.000 0.356 220 N N 0.420 119.082 118.700 -0.062 0.000 2.396 220 N HA -0.080 4.659 4.740 -0.001 0.000 0.180 220 N C 1.532 176.996 175.510 -0.077 0.000 1.028 220 N CA 1.714 54.720 53.050 -0.073 0.000 0.893 220 N CB 0.241 38.661 38.487 -0.113 0.000 0.967 220 N HN 0.824 nan 8.380 nan 0.000 0.440 221 C N -0.927 118.324 119.300 -0.082 0.000 2.453 221 C HA 0.057 4.517 4.460 -0.001 0.000 0.277 221 C C 2.685 177.638 174.990 -0.061 0.000 1.262 221 C CA 0.563 59.533 59.018 -0.081 0.000 1.718 221 C CB -1.331 26.361 27.740 -0.079 0.000 2.031 221 C HN 0.253 nan 8.230 nan 0.000 0.480 222 T N 1.343 115.866 114.554 -0.051 0.000 2.746 222 T HA 0.041 4.391 4.350 -0.001 0.000 0.267 222 T C 2.108 176.785 174.700 -0.038 0.000 1.039 222 T CA 2.034 64.108 62.100 -0.044 0.000 1.142 222 T CB -0.872 67.972 68.868 -0.039 0.000 0.866 222 T HN 0.762 nan 8.240 nan 0.000 0.444 223 G N 0.059 108.838 108.800 -0.035 0.000 2.432 223 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.219 223 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.219 223 G C 1.601 176.486 174.900 -0.025 0.000 1.135 223 G CA 1.434 46.518 45.100 -0.027 0.000 0.767 223 G HN 0.503 nan 8.290 nan 0.000 0.550 224 T N -0.837 113.698 114.554 -0.032 0.000 3.060 224 T HA 0.073 4.423 4.350 -0.001 0.000 0.249 224 T C 1.167 175.846 174.700 -0.035 0.000 1.079 224 T CA -0.129 61.954 62.100 -0.029 0.000 1.013 224 T CB -0.676 68.174 68.868 -0.029 0.000 0.975 224 T HN 0.237 nan 8.240 nan 0.000 0.518 225 C N 3.656 122.933 119.300 -0.040 0.000 2.592 225 C HA 0.220 4.680 4.460 -0.001 0.000 0.408 225 C C -0.630 174.338 174.990 -0.036 0.000 1.436 225 C CA -1.464 57.528 59.018 -0.043 0.000 1.595 225 C CB 0.562 28.275 27.740 -0.045 0.000 2.487 225 C HN 0.392 nan 8.230 nan 0.000 0.610 226 P HA -0.070 nan 4.420 nan 0.000 0.217 226 P C 1.083 178.364 177.300 -0.032 0.000 1.150 226 P CA 1.488 64.569 63.100 -0.031 0.000 0.832 226 P CB 0.025 31.706 31.700 -0.032 0.000 0.787 227 K N -1.409 118.968 120.400 -0.039 0.000 2.417 227 K HA 0.225 4.545 4.320 -0.001 0.000 0.196 227 K C 1.091 177.662 176.600 -0.048 0.000 1.023 227 K CA 0.632 56.891 56.287 -0.046 0.000 1.122 227 K CB -0.428 32.037 32.500 -0.058 0.000 0.850 227 K HN 0.188 nan 8.250 nan 0.000 0.521 228 G N 1.991 110.766 108.800 -0.041 0.000 2.179 228 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.257 228 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.257 228 G C 0.167 175.041 174.900 -0.044 0.000 1.010 228 G CA 0.200 45.277 45.100 -0.038 0.000 0.736 228 G HN 0.221 nan 8.290 nan 0.000 0.513 229 L N -0.862 120.331 121.223 -0.050 0.000 2.468 229 L HA 0.401 4.741 4.340 -0.001 0.000 0.254 229 L C 1.008 177.852 176.870 -0.044 0.000 1.171 229 L CA -0.480 54.328 54.840 -0.052 0.000 0.809 229 L CB 0.790 42.812 42.059 -0.060 0.000 1.155 229 L HN 0.215 nan 8.230 nan 0.000 0.473 230 N N 0.157 118.833 118.700 -0.041 0.000 2.904 230 N HA 0.251 4.991 4.740 -0.001 0.000 0.257 230 N C -2.111 173.369 175.510 -0.050 0.000 1.363 230 N CA -1.316 51.708 53.050 -0.043 0.000 0.856 230 N CB 1.104 39.568 38.487 -0.040 0.000 1.166 230 N HN 0.312 nan 8.380 nan 0.000 0.499 231 P HA 0.010 nan 4.420 nan 0.000 0.217 231 P C 1.469 178.729 177.300 -0.066 0.000 1.151 231 P CA 0.695 63.764 63.100 -0.051 0.000 0.828 231 P CB 0.244 31.916 31.700 -0.045 0.000 0.788 232 G N 0.775 109.540 108.800 -0.058 0.000 2.446 232 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 232 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 232 G C 1.684 176.537 174.900 -0.078 0.000 1.168 232 G CA 1.454 46.521 45.100 -0.056 0.000 0.771 232 G HN 0.247 nan 8.290 nan 0.000 0.551 233 K N 1.071 121.421 120.400 -0.083 0.000 2.009 233 K HA 0.035 4.354 4.320 -0.001 0.000 0.210 233 K C 2.683 179.171 176.600 -0.188 0.000 1.049 233 K CA 1.877 58.102 56.287 -0.104 0.000 0.929 233 K CB -0.722 31.730 32.500 -0.079 0.000 0.714 233 K HN 0.193 nan 8.250 nan 0.000 0.440 234 A N 0.579 123.266 122.820 -0.222 0.000 1.933 234 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 234 A C 2.263 179.587 177.584 -0.433 0.000 1.175 234 A CA 1.778 53.555 52.037 -0.433 0.000 0.628 234 A CB -0.700 18.152 19.000 -0.246 0.000 0.814 234 A HN 0.403 nan 8.150 nan 0.000 0.444 235 I N -0.266 120.174 120.570 -0.216 0.000 2.226 235 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 235 I C 2.927 178.951 176.117 -0.155 0.000 1.100 235 I CA 1.137 62.348 61.300 -0.148 0.000 1.374 235 I CB -0.277 37.684 38.000 -0.066 0.000 1.057 235 I HN 0.349 nan 8.210 nan 0.000 0.413 236 A N -0.024 122.711 122.820 -0.141 0.000 1.972 236 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 236 A C 2.132 179.642 177.584 -0.123 0.000 1.169 236 A CA 1.598 53.575 52.037 -0.101 0.000 0.635 236 A CB -0.418 18.537 19.000 -0.074 0.000 0.810 236 A HN 0.313 nan 8.150 nan 0.000 0.446 237 E N 0.056 120.110 120.200 -0.243 0.000 2.106 237 E HA -0.081 4.268 4.350 -0.001 0.000 0.192 237 E C 1.737 178.248 176.600 -0.148 0.000 0.984 237 E CA 1.006 57.246 56.400 -0.266 0.000 0.806 237 E CB -0.324 29.014 29.700 -0.604 0.000 0.750 237 E HN 0.728 nan 8.360 nan 0.000 0.458 238 I N 0.418 120.874 120.570 -0.190 0.000 2.252 238 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 238 I C 2.070 178.187 176.117 -0.000 0.000 1.102 238 I CA 1.044 62.337 61.300 -0.011 0.000 1.385 238 I CB -0.249 37.734 38.000 -0.028 0.000 1.064 238 I HN -0.005 nan 8.210 nan 0.000 0.414 239 K N 1.131 121.511 120.400 -0.033 0.000 2.063 239 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 239 K C 2.136 178.800 176.600 0.108 0.000 1.048 239 K CA 1.422 57.732 56.287 0.039 0.000 0.928 239 K CB -0.139 32.391 32.500 0.051 0.000 0.713 239 K HN 0.315 nan 8.250 nan 0.000 0.442 240 K N 0.357 120.800 120.400 0.072 0.000 2.097 240 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 240 K C 2.144 178.816 176.600 0.119 0.000 1.050 240 K CA 1.223 57.562 56.287 0.085 0.000 0.938 240 K CB -0.066 32.469 32.500 0.059 0.000 0.718 240 K HN 0.175 nan 8.250 nan 0.000 0.442 241 M N 0.253 119.929 119.600 0.127 0.000 2.213 241 M HA -0.107 4.373 4.480 -0.001 0.000 0.263 241 M C 2.100 178.549 176.300 0.249 0.000 1.062 241 M CA 1.226 56.620 55.300 0.158 0.000 1.105 241 M CB -0.222 32.456 32.600 0.130 0.000 1.385 241 M HN 0.118 nan 8.290 nan 0.000 0.417 242 M N -0.387 119.356 119.600 0.239 0.000 2.296 242 M HA -0.060 4.419 4.480 -0.001 0.000 0.265 242 M C 2.169 178.688 176.300 0.364 0.000 1.064 242 M CA 1.269 56.796 55.300 0.378 0.000 1.109 242 M CB -1.007 31.784 32.600 0.318 0.000 1.396 242 M HN 0.306 nan 8.290 nan 0.000 0.430 243 A N -0.063 122.891 122.820 0.224 0.000 2.195 243 A HA 0.022 4.341 4.320 -0.001 0.000 0.210 243 A C 2.104 179.732 177.584 0.074 0.000 1.165 243 A CA 1.327 53.435 52.037 0.119 0.000 0.806 243 A CB -0.498 18.556 19.000 0.091 0.000 0.847 243 A HN 0.544 nan 8.150 nan 0.000 0.482 244 T N -3.200 111.428 114.554 0.123 0.000 3.038 244 T HA 0.146 4.495 4.350 -0.001 0.000 0.244 244 T C 0.824 175.571 174.700 0.078 0.000 1.016 244 T CA 0.295 62.445 62.100 0.083 0.000 1.098 244 T CB -0.810 68.114 68.868 0.094 0.000 0.954 244 T HN 0.502 nan 8.240 nan 0.000 0.469 245 Y N 2.761 123.081 120.300 0.033 0.000 2.712 245 Y HA 0.527 5.076 4.550 -0.001 0.000 0.333 245 Y C 0.068 175.979 175.900 0.018 0.000 1.225 245 Y CA -1.059 57.056 58.100 0.025 0.000 1.499 245 Y CB 0.470 38.948 38.460 0.030 0.000 1.288 245 Y HN -0.145 nan 8.280 nan 0.000 0.575 246 K N 2.709 123.092 120.400 -0.029 0.000 2.313 246 K HA 0.309 4.628 4.320 -0.001 0.000 0.235 246 K C -0.394 176.189 176.600 -0.028 0.000 1.035 246 K CA -0.909 55.314 56.287 -0.106 0.000 0.868 246 K CB 1.411 33.880 32.500 -0.050 0.000 1.232 246 K HN 0.979 nan 8.250 nan 0.000 0.459 247 E N 0.000 120.173 120.200 -0.045 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 247 E CB 0.000 29.704 29.700 0.006 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440