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 3aee_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 0.000 177.309 177.300 0.015 0.000 1.155 9 P CA 0.000 63.109 63.100 0.015 0.000 0.800 9 P CB 0.000 31.709 31.700 0.015 0.000 0.726 10 R N 1.653 122.165 120.500 0.019 0.000 2.468 10 R HA 0.572 4.911 4.340 -0.001 0.000 0.302 10 R C -0.519 175.798 176.300 0.028 0.000 1.041 10 R CA -0.416 55.696 56.100 0.019 0.000 0.899 10 R CB 1.159 31.469 30.300 0.017 0.000 1.167 10 R HN 0.378 nan 8.270 nan 0.000 0.483 11 I N 2.285 122.870 120.570 0.025 0.000 2.385 11 I HA 0.380 4.549 4.170 -0.001 0.000 0.294 11 I C -0.088 176.042 176.117 0.021 0.000 0.988 11 I CA -0.720 60.602 61.300 0.036 0.000 1.265 11 I CB 1.535 39.556 38.000 0.033 0.000 1.388 11 I HN 0.231 nan 8.210 nan 0.000 0.480 12 K N 5.865 126.290 120.400 0.042 0.000 2.426 12 K HA 0.419 4.739 4.320 -0.001 0.000 0.254 12 K C -1.029 175.539 176.600 -0.055 0.000 0.936 12 K CA -0.631 55.628 56.287 -0.046 0.000 0.801 12 K CB 1.290 33.740 32.500 -0.083 0.000 1.139 12 K HN 0.370 nan 8.250 nan 0.000 0.424 13 K N 3.023 123.340 120.400 -0.139 0.000 2.270 13 K HA 0.253 4.572 4.320 -0.001 0.000 0.276 13 K C -0.860 175.575 176.600 -0.275 0.000 1.023 13 K CA -0.062 56.171 56.287 -0.090 0.000 0.955 13 K CB 0.517 32.972 32.500 -0.076 0.000 0.975 13 K HN 0.404 nan 8.250 nan 0.000 0.471 14 F N 1.165 121.133 119.950 0.031 0.000 2.577 14 F HA 0.287 4.813 4.527 -0.001 0.000 0.344 14 F C -0.087 175.708 175.800 -0.009 0.000 1.145 14 F CA -0.760 57.264 58.000 0.039 0.000 0.996 14 F CB 1.640 40.703 39.000 0.105 0.000 1.248 14 F HN 0.475 nan 8.300 nan 0.000 0.447 15 A N 5.850 128.713 122.820 0.072 0.000 2.276 15 A HA 0.801 5.121 4.320 -0.001 0.000 0.300 15 A C -0.516 177.042 177.584 -0.044 0.000 1.235 15 A CA -0.244 51.775 52.037 -0.031 0.000 0.867 15 A CB 0.043 19.009 19.000 -0.057 0.000 1.137 15 A HN 0.722 nan 8.150 nan 0.000 0.527 16 I N 1.853 122.374 120.570 -0.082 0.000 2.582 16 I HA 0.204 4.373 4.170 -0.001 0.000 0.292 16 I C -0.600 175.434 176.117 -0.137 0.000 1.066 16 I CA -0.797 60.460 61.300 -0.071 0.000 1.053 16 I CB 1.901 39.961 38.000 0.101 0.000 1.241 16 I HN 0.739 nan 8.210 nan 0.000 0.421 17 Y N 6.399 126.513 120.300 -0.310 0.000 2.610 17 Y HA 0.208 4.757 4.550 -0.001 0.000 0.332 17 Y C -0.171 175.679 175.900 -0.082 0.000 1.201 17 Y CA 0.403 58.370 58.100 -0.221 0.000 1.465 17 Y CB 0.352 38.706 38.460 -0.176 0.000 1.283 17 Y HN 0.414 nan 8.280 nan 0.000 0.563 18 R N 5.180 125.383 120.500 -0.496 0.000 2.621 18 R HA 0.269 4.608 4.340 -0.001 0.000 0.284 18 R C -2.212 174.035 176.300 -0.089 0.000 0.998 18 R CA -0.938 55.017 56.100 -0.241 0.000 0.895 18 R CB 1.771 31.858 30.300 -0.354 0.000 1.195 18 R HN 0.902 nan 8.270 nan 0.000 0.450 19 W N 2.537 123.793 121.300 -0.073 0.000 3.651 19 W HA 0.174 4.834 4.660 -0.001 0.000 0.322 19 W C -1.541 175.017 176.519 0.065 0.000 1.132 19 W CA -0.543 56.810 57.345 0.014 0.000 1.277 19 W CB 1.267 30.742 29.460 0.025 0.000 1.249 19 W HN 0.479 nan 8.180 nan 0.000 0.448 20 D N 6.939 127.043 120.400 -0.494 0.000 2.359 20 D HA 0.419 5.058 4.640 -0.001 0.000 0.230 20 D C -1.561 174.125 176.300 -1.023 0.000 1.118 20 D CA -2.128 51.554 54.000 -0.530 0.000 0.844 20 D CB 2.204 42.846 40.800 -0.264 0.000 1.059 20 D HN 0.048 nan 8.370 nan 0.000 0.493 21 P HA 0.073 nan 4.420 nan 0.000 0.242 21 P C 0.053 177.097 177.300 -0.427 0.000 1.197 21 P CA 0.458 62.967 63.100 -0.986 0.000 0.765 21 P CB 0.466 31.835 31.700 -0.551 0.000 0.936 22 D N -1.205 118.997 120.400 -0.330 0.000 2.407 22 D HA 0.052 4.691 4.640 -0.001 0.000 0.208 22 D C 0.497 176.707 176.300 -0.149 0.000 1.083 22 D CA 0.269 54.160 54.000 -0.181 0.000 0.844 22 D CB 0.681 41.403 40.800 -0.130 0.000 0.967 22 D HN 0.169 nan 8.370 nan 0.000 0.506 23 K N 1.809 122.096 120.400 -0.189 0.000 2.293 23 K HA 0.222 4.541 4.320 -0.001 0.000 0.267 23 K C -0.519 176.016 176.600 -0.108 0.000 1.010 23 K CA -0.238 55.972 56.287 -0.127 0.000 0.875 23 K CB 1.278 33.710 32.500 -0.114 0.000 1.106 23 K HN -0.182 nan 8.250 nan 0.000 0.450 24 T N 1.725 116.243 114.554 -0.060 0.000 2.940 24 T HA 0.161 4.510 4.350 -0.001 0.000 0.309 24 T C 1.201 175.894 174.700 -0.010 0.000 1.056 24 T CA 0.659 62.745 62.100 -0.024 0.000 1.137 24 T CB 0.975 69.836 68.868 -0.012 0.000 0.976 24 T HN 0.912 nan 8.240 nan 0.000 0.547 25 G N 2.923 111.737 108.800 0.024 0.000 2.900 25 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.223 25 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.223 25 G C 0.119 175.047 174.900 0.047 0.000 1.293 25 G CA 0.218 45.337 45.100 0.030 0.000 0.792 25 G HN 1.026 nan 8.290 nan 0.000 0.527 26 D N 2.146 122.551 120.400 0.009 0.000 2.662 26 D HA 0.375 5.014 4.640 -0.001 0.000 0.233 26 D C 0.638 177.058 176.300 0.199 0.000 1.129 26 D CA 1.332 55.333 54.000 0.002 0.000 0.851 26 D CB 0.109 40.863 40.800 -0.076 0.000 1.152 26 D HN 0.910 nan 8.370 nan 0.000 0.507 27 K N 2.450 122.968 120.400 0.196 0.000 2.378 27 K HA 0.708 5.027 4.320 -0.001 0.000 0.244 27 K C -2.836 173.918 176.600 0.256 0.000 1.039 27 K CA -2.072 54.414 56.287 0.331 0.000 0.863 27 K CB 1.154 33.738 32.500 0.140 0.000 1.326 27 K HN 0.046 nan 8.250 nan 0.000 0.460 28 P HA -0.061 nan 4.420 nan 0.000 0.263 28 P C -1.231 176.117 177.300 0.081 0.000 1.175 28 P CA 0.697 63.776 63.100 -0.034 0.000 0.761 28 P CB 0.109 31.747 31.700 -0.104 0.000 0.794 29 H N 1.022 119.937 119.070 -0.258 0.000 2.932 29 H HA 0.440 4.995 4.556 -0.001 0.000 0.307 29 H C -1.372 173.840 175.328 -0.194 0.000 1.391 29 H CA -0.976 54.983 56.048 -0.148 0.000 1.130 29 H CB 0.230 29.948 29.762 -0.073 0.000 1.836 29 H HN 0.091 nan 8.280 nan 0.000 0.522 30 M N 1.299 120.753 119.600 -0.243 0.000 2.423 30 M HA 0.402 4.881 4.480 -0.001 0.000 0.335 30 M C -0.155 175.928 176.300 -0.362 0.000 1.177 30 M CA -0.440 54.677 55.300 -0.304 0.000 1.038 30 M CB 1.645 34.152 32.600 -0.156 0.000 1.641 30 M HN 0.697 nan 8.290 nan 0.000 0.455 31 Q N 0.786 120.359 119.800 -0.378 0.000 2.337 31 Q HA 0.510 4.849 4.340 -0.001 0.000 0.266 31 Q C -1.208 174.464 176.000 -0.547 0.000 1.023 31 Q CA -0.378 55.163 55.803 -0.436 0.000 0.829 31 Q CB 1.986 30.450 28.738 -0.456 0.000 1.306 31 Q HN 0.727 nan 8.270 nan 0.000 0.449 32 T N 3.187 117.428 114.554 -0.522 0.000 2.795 32 T HA 0.482 4.831 4.350 -0.001 0.000 0.282 32 T C -1.043 173.350 174.700 -0.512 0.000 0.980 32 T CA -0.223 61.647 62.100 -0.383 0.000 1.012 32 T CB 0.316 69.080 68.868 -0.172 0.000 0.936 32 T HN 0.366 nan 8.240 nan 0.000 0.457 33 Y N 0.731 121.081 120.300 0.084 0.000 2.598 33 Y HA 0.559 5.109 4.550 -0.001 0.000 0.340 33 Y C 0.431 176.419 175.900 0.147 0.000 1.038 33 Y CA -1.349 56.807 58.100 0.094 0.000 1.100 33 Y CB 1.818 40.318 38.460 0.067 0.000 1.281 33 Y HN 0.605 nan 8.280 nan 0.000 0.488 34 E N 1.798 122.177 120.200 0.299 0.000 2.274 34 E HA 0.529 4.878 4.350 -0.001 0.000 0.269 34 E C -1.797 174.911 176.600 0.180 0.000 0.891 34 E CA -0.726 55.801 56.400 0.212 0.000 0.784 34 E CB 2.179 31.952 29.700 0.122 0.000 1.225 34 E HN 0.329 nan 8.360 nan 0.000 0.412 35 I N 2.358 123.051 120.570 0.206 0.000 2.478 35 I HA 0.209 4.379 4.170 -0.001 0.000 0.287 35 I C -0.377 175.813 176.117 0.121 0.000 1.042 35 I CA -0.732 60.659 61.300 0.151 0.000 1.067 35 I CB 1.721 39.818 38.000 0.161 0.000 1.233 35 I HN 0.726 nan 8.210 nan 0.000 0.431 36 D N 6.258 126.702 120.400 0.073 0.000 2.371 36 D HA 0.127 4.766 4.640 -0.001 0.000 0.256 36 D C 0.959 177.291 176.300 0.054 0.000 1.193 36 D CA 0.003 54.036 54.000 0.055 0.000 0.881 36 D CB 1.296 42.118 40.800 0.037 0.000 1.143 36 D HN 0.455 nan 8.370 nan 0.000 0.473 37 L N 3.742 124.997 121.223 0.054 0.000 2.478 37 L HA -0.072 4.267 4.340 -0.001 0.000 0.223 37 L C 1.606 178.497 176.870 0.034 0.000 1.140 37 L CA 0.175 55.047 54.840 0.053 0.000 0.842 37 L CB -0.170 41.922 42.059 0.054 0.000 0.953 37 L HN 0.309 nan 8.230 nan 0.000 0.452 38 N N 0.367 119.083 118.700 0.027 0.000 2.457 38 N HA -0.097 4.642 4.740 -0.001 0.000 0.180 38 N C 0.992 176.511 175.510 0.016 0.000 1.050 38 N CA 0.871 53.932 53.050 0.019 0.000 0.906 38 N CB -0.242 38.254 38.487 0.016 0.000 0.968 38 N HN 0.460 nan 8.380 nan 0.000 0.445 39 N N -1.037 117.673 118.700 0.017 0.000 2.280 39 N HA 0.113 4.852 4.740 -0.001 0.000 0.192 39 N C -0.438 175.077 175.510 0.008 0.000 1.109 39 N CA -0.113 52.944 53.050 0.011 0.000 0.855 39 N CB 0.658 39.151 38.487 0.010 0.000 0.974 39 N HN 0.022 nan 8.380 nan 0.000 0.482 40 C N 0.489 119.797 119.300 0.014 0.000 2.561 40 C HA 0.700 5.159 4.460 -0.001 0.000 0.319 40 C C 0.918 175.915 174.990 0.011 0.000 1.198 40 C CA -0.653 58.370 59.018 0.008 0.000 1.665 40 C CB 0.120 27.870 27.740 0.017 0.000 2.258 40 C HN 0.403 nan 8.230 nan 0.000 0.493 41 G N 4.476 113.277 108.800 0.002 0.000 2.594 41 G HA2 0.366 4.326 3.960 -0.001 0.000 0.243 41 G HA3 0.366 4.326 3.960 -0.001 0.000 0.243 41 G C -1.725 173.184 174.900 0.014 0.000 1.229 41 G CA -0.520 44.582 45.100 0.005 0.000 0.843 41 G HN 0.639 nan 8.290 nan 0.000 0.578 42 P HA -0.035 nan 4.420 nan 0.000 0.220 42 P C 0.694 178.012 177.300 0.031 0.000 1.148 42 P CA 0.884 63.999 63.100 0.025 0.000 0.803 42 P CB 0.159 31.870 31.700 0.018 0.000 0.782 43 M N -1.247 118.364 119.600 0.018 0.000 2.291 43 M HA 0.070 4.550 4.480 -0.001 0.000 0.324 43 M C 1.524 177.829 176.300 0.007 0.000 1.148 43 M CA -0.742 54.567 55.300 0.014 0.000 1.104 43 M CB 0.272 32.873 32.600 0.001 0.000 1.483 43 M HN -0.310 nan 8.290 nan 0.000 0.467 44 V N 1.476 121.399 119.914 0.015 0.000 2.626 44 V HA -0.222 3.897 4.120 -0.001 0.000 0.252 44 V C 2.044 178.061 176.094 -0.128 0.000 1.067 44 V CA 1.031 63.329 62.300 -0.002 0.000 1.081 44 V CB -1.018 30.834 31.823 0.049 0.000 0.686 44 V HN 0.781 nan 8.190 nan 0.000 0.468 45 L N 0.995 122.156 121.223 -0.102 0.000 1.994 45 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 45 L C 2.235 179.027 176.870 -0.129 0.000 1.071 45 L CA 2.121 56.881 54.840 -0.134 0.000 0.745 45 L CB -0.952 41.075 42.059 -0.053 0.000 0.892 45 L HN 0.291 nan 8.230 nan 0.000 0.431 46 D N 0.088 120.442 120.400 -0.077 0.000 2.149 46 D HA -0.281 4.358 4.640 -0.001 0.000 0.194 46 D C 2.132 178.358 176.300 -0.122 0.000 1.001 46 D CA 1.749 55.710 54.000 -0.065 0.000 0.849 46 D CB -0.398 40.381 40.800 -0.034 0.000 0.939 46 D HN 0.547 nan 8.370 nan 0.000 0.449 47 A N 0.810 123.515 122.820 -0.192 0.000 1.845 47 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 47 A C 2.495 179.813 177.584 -0.443 0.000 1.195 47 A CA 1.118 52.937 52.037 -0.364 0.000 0.616 47 A CB -0.943 17.691 19.000 -0.610 0.000 0.832 47 A HN 0.194 nan 8.150 nan 0.000 0.443 48 L N -0.119 120.817 121.223 -0.479 0.000 1.971 48 L HA -0.257 4.083 4.340 -0.001 0.000 0.215 48 L C 2.540 179.258 176.870 -0.252 0.000 1.072 48 L CA 1.463 55.973 54.840 -0.551 0.000 0.758 48 L CB -0.661 40.848 42.059 -0.917 0.000 0.889 48 L HN 0.365 nan 8.230 nan 0.000 0.433 49 I N 0.034 120.561 120.570 -0.071 0.000 2.194 49 I HA -0.361 3.809 4.170 -0.001 0.000 0.246 49 I C 2.588 178.708 176.117 0.004 0.000 1.093 49 I CA 1.772 63.143 61.300 0.118 0.000 1.355 49 I CB -1.037 37.013 38.000 0.083 0.000 1.046 49 I HN 0.413 nan 8.210 nan 0.000 0.413 50 K N 1.313 121.666 120.400 -0.078 0.000 2.026 50 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 50 K C 2.227 178.759 176.600 -0.113 0.000 1.048 50 K CA 1.864 58.099 56.287 -0.087 0.000 0.929 50 K CB -0.201 32.240 32.500 -0.098 0.000 0.713 50 K HN 0.374 nan 8.250 nan 0.000 0.439 51 I N -0.024 120.429 120.570 -0.195 0.000 2.394 51 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 51 I C 1.990 177.982 176.117 -0.208 0.000 1.136 51 I CA 1.506 62.646 61.300 -0.266 0.000 1.425 51 I CB -0.252 37.440 38.000 -0.512 0.000 1.079 51 I HN -0.008 nan 8.210 nan 0.000 0.425 52 K N 1.392 121.729 120.400 -0.105 0.000 2.097 52 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 52 K C 1.640 178.215 176.600 -0.042 0.000 1.049 52 K CA 1.888 58.162 56.287 -0.021 0.000 0.933 52 K CB -0.338 32.243 32.500 0.136 0.000 0.717 52 K HN 0.410 nan 8.250 nan 0.000 0.442 53 N N -0.009 118.668 118.700 -0.039 0.000 2.392 53 N HA 0.016 4.755 4.740 -0.001 0.000 0.177 53 N C 0.605 176.093 175.510 -0.037 0.000 1.066 53 N CA 0.704 53.733 53.050 -0.034 0.000 0.895 53 N CB 0.591 39.063 38.487 -0.025 0.000 0.988 53 N HN 0.410 nan 8.380 nan 0.000 0.457 54 E N -1.059 119.112 120.200 -0.049 0.000 2.399 54 E HA 0.201 4.550 4.350 -0.001 0.000 0.206 54 E C 0.889 177.468 176.600 -0.035 0.000 0.812 54 E CA -0.005 56.373 56.400 -0.037 0.000 1.138 54 E CB 0.894 30.573 29.700 -0.035 0.000 1.140 54 E HN 0.045 nan 8.360 nan 0.000 0.536 55 I N 0.581 121.114 120.570 -0.062 0.000 3.578 55 I HA 0.127 4.296 4.170 -0.001 0.000 0.238 55 I C 0.430 176.528 176.117 -0.033 0.000 1.080 55 I CA 0.596 61.871 61.300 -0.043 0.000 1.538 55 I CB -0.373 37.589 38.000 -0.064 0.000 1.477 55 I HN -0.064 nan 8.210 nan 0.000 0.464 56 D N 0.375 120.723 120.400 -0.088 0.000 2.757 56 D HA 0.253 4.892 4.640 -0.001 0.000 0.249 56 D C 0.169 176.435 176.300 -0.057 0.000 1.168 56 D CA -0.206 53.771 54.000 -0.038 0.000 0.870 56 D CB 1.660 42.479 40.800 0.032 0.000 1.411 56 D HN 0.082 nan 8.370 nan 0.000 0.525 57 S N 1.141 116.824 115.700 -0.028 0.000 2.557 57 S HA 0.039 4.508 4.470 -0.001 0.000 0.223 57 S C 1.192 175.777 174.600 -0.026 0.000 0.969 57 S CA -0.241 57.938 58.200 -0.034 0.000 0.927 57 S CB 0.022 63.199 63.200 -0.039 0.000 0.806 57 S HN 0.452 nan 8.310 nan 0.000 0.489 58 T N 1.998 116.552 114.554 -0.001 0.000 3.055 58 T HA 0.160 4.509 4.350 -0.001 0.000 0.265 58 T C 0.521 175.242 174.700 0.035 0.000 1.111 58 T CA 0.037 62.143 62.100 0.010 0.000 1.118 58 T CB -0.379 68.506 68.868 0.028 0.000 0.909 58 T HN 0.305 nan 8.240 nan 0.000 0.501 59 L N 3.360 124.617 121.223 0.056 0.000 2.638 59 L HA 0.124 4.463 4.340 -0.001 0.000 0.273 59 L C -0.175 176.788 176.870 0.155 0.000 1.147 59 L CA 0.792 55.717 54.840 0.143 0.000 0.941 59 L CB -0.359 41.774 42.059 0.124 0.000 1.251 59 L HN -0.017 nan 8.230 nan 0.000 0.479 60 T N 6.415 121.066 114.554 0.161 0.000 2.797 60 T HA 0.717 5.066 4.350 -0.001 0.000 0.279 60 T C -0.690 174.122 174.700 0.187 0.000 0.991 60 T CA -0.146 61.963 62.100 0.015 0.000 0.979 60 T CB 0.623 69.498 68.868 0.011 0.000 0.943 60 T HN 0.396 nan 8.240 nan 0.000 0.444 61 F N -0.420 119.539 119.950 0.015 0.000 2.741 61 F HA 0.670 5.197 4.527 -0.001 0.000 0.313 61 F C -0.872 174.936 175.800 0.013 0.000 1.153 61 F CA -1.682 56.329 58.000 0.019 0.000 0.931 61 F CB 1.174 40.177 39.000 0.005 0.000 1.335 61 F HN 0.197 nan 8.300 nan 0.000 0.460 62 R N 1.790 122.424 120.500 0.223 0.000 2.368 62 R HA 0.743 5.082 4.340 -0.001 0.000 0.302 62 R C -0.642 175.760 176.300 0.171 0.000 1.002 62 R CA -0.978 55.193 56.100 0.119 0.000 0.929 62 R CB 1.597 31.957 30.300 0.100 0.000 1.073 62 R HN 0.843 nan 8.270 nan 0.000 0.464 63 R N 0.444 121.001 120.500 0.095 0.000 2.690 63 R HA 0.401 4.740 4.340 -0.001 0.000 0.269 63 R C -1.306 175.023 176.300 0.049 0.000 1.037 63 R CA -0.596 55.566 56.100 0.102 0.000 0.877 63 R CB 1.512 31.914 30.300 0.170 0.000 1.255 63 R HN 0.662 nan 8.270 nan 0.000 0.467 64 S N -0.221 115.506 115.700 0.045 0.000 5.830 64 S HA 0.004 4.474 4.470 -0.001 0.000 0.119 64 S C 1.355 175.969 174.600 0.025 0.000 1.116 64 S CA 0.553 58.769 58.200 0.027 0.000 1.371 64 S CB -0.837 62.378 63.200 0.024 0.000 2.079 64 S HN 0.872 nan 8.310 nan 0.000 0.649 65 C N 4.427 123.741 119.300 0.023 0.000 2.448 65 C HA 0.341 4.800 4.460 -0.001 0.000 0.280 65 C C 1.492 176.492 174.990 0.017 0.000 1.398 65 C CA 1.164 60.193 59.018 0.018 0.000 1.774 65 C CB -1.945 25.805 27.740 0.016 0.000 1.888 65 C HN 0.991 nan 8.230 nan 0.000 0.519 66 R N 0.899 121.412 120.500 0.022 0.000 3.484 66 R HA -0.280 4.059 4.340 -0.001 0.000 0.260 66 R C 0.236 176.543 176.300 0.012 0.000 1.053 66 R CA 1.888 57.999 56.100 0.019 0.000 0.703 66 R CB -2.887 27.425 30.300 0.020 0.000 1.089 66 R HN 0.800 nan 8.270 nan 0.000 0.459 67 E N -0.947 119.259 120.200 0.011 0.000 2.639 67 E HA 0.196 4.545 4.350 -0.001 0.000 0.225 67 E C 0.876 177.478 176.600 0.004 0.000 0.921 67 E CA 0.292 56.696 56.400 0.007 0.000 1.184 67 E CB 0.528 30.233 29.700 0.008 0.000 1.160 67 E HN 0.643 nan 8.360 nan 0.000 0.547 68 G N 1.984 110.786 108.800 0.004 0.000 2.225 68 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.264 68 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.264 68 G C 0.458 175.356 174.900 -0.004 0.000 1.060 68 G CA 0.715 45.815 45.100 -0.000 0.000 0.833 68 G HN 0.389 nan 8.290 nan 0.000 0.498 69 I N -3.669 116.902 120.570 0.001 0.000 4.439 69 I HA 0.287 4.456 4.170 -0.001 0.000 0.331 69 I C 2.023 178.145 176.117 0.007 0.000 1.345 69 I CA 0.627 61.927 61.300 -0.000 0.000 1.193 69 I CB -0.374 37.627 38.000 0.002 0.000 1.221 69 I HN 0.468 nan 8.210 nan 0.000 0.429 70 C N 0.105 119.413 119.300 0.013 0.000 2.611 70 C HA 0.758 5.217 4.460 -0.001 0.000 0.282 70 C C 2.035 177.039 174.990 0.024 0.000 1.321 70 C CA 0.188 59.219 59.018 0.021 0.000 1.747 70 C CB -0.384 27.370 27.740 0.024 0.000 2.124 70 C HN 0.910 nan 8.230 nan 0.000 0.531 71 G N 1.197 110.007 108.800 0.017 0.000 2.143 71 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.248 71 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.248 71 G C 0.892 175.804 174.900 0.020 0.000 0.991 71 G CA 0.769 45.876 45.100 0.011 0.000 0.689 71 G HN 0.578 nan 8.290 nan 0.000 0.522 72 S N -0.639 115.081 115.700 0.034 0.000 2.355 72 S HA -0.117 4.352 4.470 -0.001 0.000 0.222 72 S C 2.410 177.042 174.600 0.053 0.000 1.031 72 S CA 1.607 59.837 58.200 0.050 0.000 0.993 72 S CB -0.323 62.910 63.200 0.054 0.000 0.859 72 S HN 1.504 nan 8.310 nan 0.000 0.453 73 C N 2.471 121.800 119.300 0.049 0.000 2.377 73 C HA 0.774 5.233 4.460 -0.001 0.000 0.341 73 C C 0.920 175.921 174.990 0.018 0.000 1.304 73 C CA -1.736 57.315 59.018 0.054 0.000 1.690 73 C CB -2.357 25.413 27.740 0.050 0.000 1.808 73 C HN 0.380 nan 8.230 nan 0.000 0.592 74 A N 2.233 125.054 122.820 0.001 0.000 2.488 74 A HA 0.638 4.957 4.320 -0.001 0.000 0.249 74 A C 0.039 177.613 177.584 -0.017 0.000 1.083 74 A CA 0.544 52.567 52.037 -0.024 0.000 0.768 74 A CB -0.035 18.926 19.000 -0.064 0.000 1.017 74 A HN 1.053 nan 8.150 nan 0.000 0.496 75 M N 1.343 120.935 119.600 -0.014 0.000 2.833 75 M HA 0.375 4.854 4.480 -0.001 0.000 0.270 75 M C -1.099 175.211 176.300 0.015 0.000 1.209 75 M CA -0.852 54.448 55.300 0.000 0.000 0.826 75 M CB 1.576 34.179 32.600 0.005 0.000 1.657 75 M HN 0.479 nan 8.290 nan 0.000 0.492 76 N N 2.395 121.120 118.700 0.041 0.000 2.482 76 N HA 0.308 5.047 4.740 -0.001 0.000 0.242 76 N C -1.457 174.122 175.510 0.114 0.000 1.100 76 N CA -0.147 52.944 53.050 0.068 0.000 0.946 76 N CB 0.431 38.954 38.487 0.060 0.000 1.227 76 N HN 0.626 nan 8.380 nan 0.000 0.508 77 I N 3.156 123.774 120.570 0.080 0.000 2.315 77 I HA 0.128 4.298 4.170 -0.001 0.000 0.291 77 I C 0.551 176.721 176.117 0.088 0.000 1.006 77 I CA -0.394 60.959 61.300 0.089 0.000 1.265 77 I CB 0.562 38.599 38.000 0.062 0.000 1.387 77 I HN 0.489 nan 8.210 nan 0.000 0.475 78 N N 5.141 123.910 118.700 0.114 0.000 2.716 78 N HA -0.198 4.542 4.740 -0.001 0.000 0.250 78 N C 0.927 176.478 175.510 0.067 0.000 1.033 78 N CA 1.134 54.237 53.050 0.089 0.000 0.727 78 N CB -0.912 37.605 38.487 0.049 0.000 0.950 78 N HN 1.139 nan 8.380 nan 0.000 0.541 79 G N -1.725 107.117 108.800 0.071 0.000 2.212 79 G HA2 0.041 4.000 3.960 -0.001 0.000 0.255 79 G HA3 0.041 4.000 3.960 -0.001 0.000 0.255 79 G C 0.292 175.212 174.900 0.033 0.000 1.062 79 G CA 0.519 45.636 45.100 0.028 0.000 0.815 79 G HN 1.102 nan 8.290 nan 0.000 0.497 80 G N -0.793 108.031 108.800 0.039 0.000 2.733 80 G HA2 0.529 4.488 3.960 -0.001 0.000 0.297 80 G HA3 0.529 4.488 3.960 -0.001 0.000 0.297 80 G C -0.989 173.928 174.900 0.029 0.000 1.452 80 G CA -0.790 44.330 45.100 0.033 0.000 0.940 80 G HN 0.297 nan 8.290 nan 0.000 0.547 81 N N 1.486 120.198 118.700 0.020 0.000 2.420 81 N HA 0.567 5.307 4.740 -0.001 0.000 0.249 81 N C 0.462 175.969 175.510 -0.006 0.000 1.033 81 N CA -0.040 53.014 53.050 0.007 0.000 0.944 81 N CB 1.674 40.161 38.487 -0.001 0.000 1.113 81 N HN 0.808 nan 8.380 nan 0.000 0.502 82 T N -1.512 113.039 114.554 -0.004 0.000 2.591 82 T HA 0.610 4.959 4.350 -0.001 0.000 0.274 82 T C -0.260 174.432 174.700 -0.012 0.000 0.945 82 T CA -0.824 61.270 62.100 -0.009 0.000 1.087 82 T CB 0.639 69.506 68.868 -0.002 0.000 1.416 82 T HN 0.133 nan 8.240 nan 0.000 0.514 83 L N 1.270 122.487 121.223 -0.010 0.000 2.307 83 L HA 0.645 4.984 4.340 -0.001 0.000 0.284 83 L C 1.623 178.489 176.870 -0.007 0.000 1.023 83 L CA -1.140 53.695 54.840 -0.009 0.000 0.810 83 L CB 1.485 43.538 42.059 -0.009 0.000 1.231 83 L HN 0.988 nan 8.230 nan 0.000 0.423 84 A N 1.818 124.630 122.820 -0.013 0.000 2.019 84 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 84 A C 1.949 179.521 177.584 -0.021 0.000 1.164 84 A CA 1.688 53.709 52.037 -0.027 0.000 0.644 84 A CB -0.715 18.244 19.000 -0.069 0.000 0.805 84 A HN 0.974 nan 8.150 nan 0.000 0.449 85 C N -3.141 116.153 119.300 -0.010 0.000 2.626 85 C HA 0.291 4.750 4.460 -0.001 0.000 0.266 85 C C 1.924 176.914 174.990 -0.000 0.000 1.317 85 C CA 0.805 59.820 59.018 -0.004 0.000 1.716 85 C CB -1.310 26.432 27.740 0.004 0.000 1.819 85 C HN 0.422 nan 8.230 nan 0.000 0.578 86 T N -0.464 114.089 114.554 -0.001 0.000 2.999 86 T HA 0.150 4.499 4.350 -0.001 0.000 0.247 86 T C 0.717 175.419 174.700 0.004 0.000 1.012 86 T CA 0.026 62.126 62.100 0.000 0.000 1.048 86 T CB -0.022 68.843 68.868 -0.004 0.000 1.020 86 T HN 0.404 nan 8.240 nan 0.000 0.478 87 R N 3.578 124.082 120.500 0.006 0.000 2.442 87 R HA 0.251 4.590 4.340 -0.001 0.000 0.291 87 R C 0.032 176.345 176.300 0.021 0.000 1.069 87 R CA -0.327 55.782 56.100 0.014 0.000 1.022 87 R CB 0.297 30.608 30.300 0.019 0.000 0.976 87 R HN 0.340 nan 8.270 nan 0.000 0.443 88 R N 4.493 125.007 120.500 0.023 0.000 2.474 88 R HA 0.393 4.732 4.340 -0.001 0.000 0.295 88 R C -0.375 175.952 176.300 0.044 0.000 0.980 88 R CA -0.801 55.318 56.100 0.031 0.000 0.934 88 R CB 0.792 31.105 30.300 0.022 0.000 1.101 88 R HN 0.457 nan 8.270 nan 0.000 0.469 89 I N 1.870 122.481 120.570 0.068 0.000 2.618 89 I HA -0.063 4.106 4.170 -0.001 0.000 0.284 89 I C 0.335 176.469 176.117 0.029 0.000 1.146 89 I CA -0.054 61.293 61.300 0.079 0.000 1.425 89 I CB 0.205 38.301 38.000 0.159 0.000 1.383 89 I HN 0.583 nan 8.210 nan 0.000 0.562 90 D N 5.153 125.552 120.400 -0.002 0.000 2.389 90 D HA -0.032 4.607 4.640 -0.001 0.000 0.263 90 D C 1.476 177.763 176.300 -0.022 0.000 1.255 90 D CA 0.007 53.998 54.000 -0.015 0.000 0.914 90 D CB 0.932 41.715 40.800 -0.028 0.000 1.116 90 D HN 0.692 nan 8.370 nan 0.000 0.502 91 T N 0.863 115.412 114.554 -0.008 0.000 2.996 91 T HA -0.212 4.137 4.350 -0.001 0.000 0.271 91 T C 1.010 175.700 174.700 -0.017 0.000 1.126 91 T CA 0.105 62.201 62.100 -0.006 0.000 1.103 91 T CB -0.447 68.422 68.868 0.001 0.000 0.870 91 T HN 0.495 nan 8.240 nan 0.000 0.528 92 N N 1.483 120.168 118.700 -0.026 0.000 2.416 92 N HA 0.051 4.790 4.740 -0.001 0.000 0.271 92 N C 0.622 176.104 175.510 -0.047 0.000 1.245 92 N CA -0.276 52.755 53.050 -0.031 0.000 0.940 92 N CB 0.288 38.757 38.487 -0.030 0.000 1.175 92 N HN 0.405 nan 8.380 nan 0.000 0.483 93 L N 2.238 123.438 121.223 -0.038 0.000 2.599 93 L HA 0.064 4.403 4.340 -0.001 0.000 0.230 93 L C 0.568 177.411 176.870 -0.045 0.000 1.141 93 L CA 0.195 55.008 54.840 -0.044 0.000 0.877 93 L CB -0.082 41.961 42.059 -0.026 0.000 1.009 93 L HN 0.441 nan 8.230 nan 0.000 0.447 94 D N 0.220 120.596 120.400 -0.040 0.000 2.340 94 D HA 0.126 4.765 4.640 -0.001 0.000 0.217 94 D C 0.435 176.710 176.300 -0.042 0.000 1.081 94 D CA 0.479 54.458 54.000 -0.034 0.000 0.842 94 D CB 0.480 41.265 40.800 -0.024 0.000 0.934 94 D HN 0.239 nan 8.370 nan 0.000 0.511 95 K N -0.090 120.274 120.400 -0.061 0.000 2.395 95 K HA 0.515 4.834 4.320 -0.001 0.000 0.247 95 K C -1.173 175.361 176.600 -0.110 0.000 0.973 95 K CA -0.905 55.341 56.287 -0.069 0.000 0.828 95 K CB 3.489 35.952 32.500 -0.062 0.000 1.272 95 K HN -0.240 nan 8.250 nan 0.000 0.439 96 V N 1.646 121.499 119.914 -0.101 0.000 2.357 96 V HA 0.252 4.371 4.120 -0.001 0.000 0.284 96 V C -0.712 175.297 176.094 -0.141 0.000 1.018 96 V CA -0.283 61.934 62.300 -0.138 0.000 0.841 96 V CB 1.450 33.221 31.823 -0.087 0.000 0.991 96 V HN 0.737 nan 8.190 nan 0.000 0.437 97 S N 6.547 122.091 115.700 -0.259 0.000 2.481 97 S HA 0.274 4.744 4.470 -0.001 0.000 0.282 97 S C -0.030 174.549 174.600 -0.035 0.000 1.243 97 S CA -0.030 58.063 58.200 -0.178 0.000 1.078 97 S CB -0.057 62.943 63.200 -0.333 0.000 0.916 97 S HN 0.747 nan 8.310 nan 0.000 0.495 98 K N 3.424 123.840 120.400 0.027 0.000 2.267 98 K HA 0.348 4.667 4.320 -0.001 0.000 0.282 98 K C -0.907 175.740 176.600 0.079 0.000 1.078 98 K CA -0.279 56.042 56.287 0.057 0.000 0.903 98 K CB 0.624 33.234 32.500 0.182 0.000 1.111 98 K HN 0.376 nan 8.250 nan 0.000 0.475 99 I N 3.955 124.504 120.570 -0.035 0.000 2.339 99 I HA 0.269 4.438 4.170 -0.001 0.000 0.290 99 I C -0.869 175.142 176.117 -0.176 0.000 0.994 99 I CA -0.342 60.951 61.300 -0.011 0.000 1.191 99 I CB 0.655 38.675 38.000 0.032 0.000 1.343 99 I HN 0.455 nan 8.210 nan 0.000 0.458 100 Y N 6.454 126.766 120.300 0.019 0.000 2.536 100 Y HA 0.559 5.109 4.550 -0.001 0.000 0.347 100 Y C -2.299 173.541 175.900 -0.099 0.000 1.000 100 Y CA -2.351 55.720 58.100 -0.048 0.000 1.051 100 Y CB 1.921 40.328 38.460 -0.089 0.000 1.259 100 Y HN 0.399 nan 8.280 nan 0.000 0.468 101 P HA 0.092 nan 4.420 nan 0.000 0.272 101 P C -0.667 176.588 177.300 -0.074 0.000 1.223 101 P CA -0.279 62.777 63.100 -0.074 0.000 0.784 101 P CB 0.603 32.186 31.700 -0.195 0.000 0.923 102 L N 3.676 124.865 121.223 -0.056 0.000 2.667 102 L HA -0.032 4.308 4.340 -0.001 0.000 0.278 102 L C -1.797 175.022 176.870 -0.085 0.000 1.217 102 L CA -1.059 53.746 54.840 -0.057 0.000 0.935 102 L CB -0.746 41.270 42.059 -0.073 0.000 1.193 102 L HN 0.241 nan 8.230 nan 0.000 0.493 103 P HA -0.108 nan 4.420 nan 0.000 0.265 103 P C 0.018 177.185 177.300 -0.222 0.000 1.187 103 P CA 0.331 63.304 63.100 -0.210 0.000 0.766 103 P CB 0.210 31.818 31.700 -0.154 0.000 0.820 104 H N 1.903 120.659 119.070 -0.524 0.000 2.672 104 H HA -0.162 4.393 4.556 -0.001 0.000 0.325 104 H C -1.073 174.084 175.328 -0.285 0.000 1.158 104 H CA 0.753 56.493 56.048 -0.513 0.000 1.134 104 H CB -1.045 28.210 29.762 -0.846 0.000 1.553 104 H HN 0.323 nan 8.280 nan 0.000 0.419 105 M N 0.999 120.488 119.600 -0.185 0.000 2.618 105 M HA 0.184 4.663 4.480 -0.001 0.000 0.281 105 M C -0.211 175.959 176.300 -0.218 0.000 1.267 105 M CA -0.839 54.394 55.300 -0.111 0.000 0.845 105 M CB 1.525 34.122 32.600 -0.005 0.000 1.732 105 M HN 0.077 nan 8.290 nan 0.000 0.461 106 Y N 0.660 120.950 120.300 -0.016 0.000 2.436 106 Y HA 0.215 4.764 4.550 -0.001 0.000 0.336 106 Y C 0.542 176.442 175.900 -0.000 0.000 1.049 106 Y CA -0.154 57.928 58.100 -0.028 0.000 1.294 106 Y CB 0.412 38.875 38.460 0.006 0.000 1.179 106 Y HN 0.223 nan 8.280 nan 0.000 0.520 107 V N 6.673 126.649 119.914 0.104 0.000 2.415 107 V HA -0.034 4.086 4.120 -0.001 0.000 0.267 107 V C 1.170 177.447 176.094 0.306 0.000 1.042 107 V CA 0.268 62.664 62.300 0.160 0.000 1.000 107 V CB 0.048 31.965 31.823 0.156 0.000 1.015 107 V HN 0.840 nan 8.190 nan 0.000 0.478 108 I N 3.315 124.066 120.570 0.302 0.000 2.277 108 I HA 0.052 4.222 4.170 -0.001 0.000 0.243 108 I C 1.085 177.438 176.117 0.394 0.000 1.094 108 I CA 1.050 62.541 61.300 0.317 0.000 1.393 108 I CB 0.055 38.176 38.000 0.202 0.000 1.078 108 I HN 0.540 nan 8.210 nan 0.000 0.417 109 K N 0.709 121.321 120.400 0.353 0.000 2.579 109 K HA 0.108 4.427 4.320 -0.001 0.000 0.257 109 K C -1.031 175.756 176.600 0.312 0.000 0.950 109 K CA -0.489 55.987 56.287 0.315 0.000 0.862 109 K CB 1.265 33.840 32.500 0.126 0.000 1.317 109 K HN 0.035 nan 8.250 nan 0.000 0.436 110 D N 1.519 122.151 120.400 0.387 0.000 3.740 110 D HA -0.303 4.336 4.640 -0.001 0.000 0.147 110 D C 0.746 177.272 176.300 0.377 0.000 0.885 110 D CA 2.093 56.318 54.000 0.376 0.000 1.051 110 D CB -0.412 40.540 40.800 0.253 0.000 0.480 110 D HN 0.598 nan 8.370 nan 0.000 0.469 111 L N 0.876 122.265 121.223 0.277 0.000 2.672 111 L HA 0.182 4.521 4.340 -0.001 0.000 0.236 111 L C 0.239 177.204 176.870 0.159 0.000 1.186 111 L CA -0.124 54.833 54.840 0.194 0.000 0.977 111 L CB 0.163 42.319 42.059 0.162 0.000 1.203 111 L HN -0.015 nan 8.230 nan 0.000 0.448 112 V N 1.218 121.237 119.914 0.175 0.000 2.313 112 V HA 0.351 4.471 4.120 -0.001 0.000 0.278 112 V C -2.211 173.961 176.094 0.130 0.000 1.017 112 V CA -1.518 60.866 62.300 0.141 0.000 0.823 112 V CB 1.310 33.215 31.823 0.138 0.000 1.010 112 V HN 0.041 nan 8.190 nan 0.000 0.443 113 P HA 0.296 nan 4.420 nan 0.000 0.284 113 P C -0.904 176.449 177.300 0.089 0.000 1.258 113 P CA -0.598 62.544 63.100 0.071 0.000 0.824 113 P CB 0.863 32.567 31.700 0.007 0.000 1.038 114 D N 1.736 122.209 120.400 0.122 0.000 2.393 114 D HA 0.121 4.761 4.640 -0.001 0.000 0.232 114 D C 0.445 176.804 176.300 0.098 0.000 1.192 114 D CA 0.042 54.122 54.000 0.133 0.000 0.882 114 D CB -0.044 40.856 40.800 0.167 0.000 1.038 114 D HN 0.206 nan 8.370 nan 0.000 0.499 115 L N 2.497 123.744 121.223 0.040 0.000 2.592 115 L HA -0.013 4.326 4.340 -0.001 0.000 0.227 115 L C 2.341 179.153 176.870 -0.096 0.000 1.127 115 L CA 0.056 54.816 54.840 -0.133 0.000 0.884 115 L CB -0.044 41.766 42.059 -0.416 0.000 1.065 115 L HN 0.321 nan 8.230 nan 0.000 0.457 116 S N -0.218 115.567 115.700 0.142 0.000 2.387 116 S HA -0.263 4.206 4.470 -0.001 0.000 0.230 116 S C 1.780 176.509 174.600 0.214 0.000 1.035 116 S CA 1.825 60.186 58.200 0.268 0.000 1.014 116 S CB -0.539 62.790 63.200 0.214 0.000 0.836 116 S HN 0.525 nan 8.310 nan 0.000 0.466 117 N N 1.257 120.056 118.700 0.165 0.000 2.084 117 N HA -0.099 4.641 4.740 -0.001 0.000 0.190 117 N C 1.405 177.022 175.510 0.180 0.000 1.030 117 N CA 1.467 54.612 53.050 0.159 0.000 0.849 117 N CB -0.727 37.851 38.487 0.152 0.000 1.012 117 N HN 0.400 nan 8.380 nan 0.000 0.423 118 F N 0.225 120.183 119.950 0.014 0.000 2.087 118 F HA -0.307 4.219 4.527 -0.001 0.000 0.299 118 F C 1.596 177.395 175.800 -0.003 0.000 1.100 118 F CA 1.775 59.749 58.000 -0.043 0.000 1.226 118 F CB -0.624 38.217 39.000 -0.265 0.000 0.983 118 F HN 0.138 nan 8.300 nan 0.000 0.479 119 Y N 0.139 120.584 120.300 0.241 0.000 2.163 119 Y HA -0.047 4.502 4.550 -0.001 0.000 0.288 119 Y C 2.633 178.601 175.900 0.113 0.000 1.136 119 Y CA 0.781 58.979 58.100 0.164 0.000 1.147 119 Y CB -1.657 36.926 38.460 0.205 0.000 0.987 119 Y HN 0.149 nan 8.280 nan 0.000 0.509 120 A N 0.110 123.081 122.820 0.252 0.000 1.940 120 A HA -0.280 4.040 4.320 -0.001 0.000 0.219 120 A C 2.139 179.771 177.584 0.081 0.000 1.176 120 A CA 1.940 54.066 52.037 0.147 0.000 0.631 120 A CB -0.766 18.305 19.000 0.119 0.000 0.814 120 A HN 0.575 nan 8.150 nan 0.000 0.446 121 Q N -2.136 117.697 119.800 0.054 0.000 2.084 121 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 121 Q C 2.029 178.026 176.000 -0.005 0.000 0.978 121 Q CA 1.691 57.493 55.803 -0.002 0.000 0.844 121 Q CB -0.367 28.351 28.738 -0.034 0.000 0.898 121 Q HN 0.816 nan 8.270 nan 0.000 0.426 122 Y N 1.854 122.070 120.300 -0.140 0.000 2.165 122 Y HA -0.257 4.293 4.550 -0.001 0.000 0.286 122 Y C 2.233 178.099 175.900 -0.057 0.000 1.155 122 Y CA 1.650 59.682 58.100 -0.114 0.000 1.164 122 Y CB -0.099 38.314 38.460 -0.079 0.000 0.978 122 Y HN -0.088 nan 8.280 nan 0.000 0.513 123 K N -0.181 120.178 120.400 -0.069 0.000 2.103 123 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 123 K C 2.179 178.683 176.600 -0.160 0.000 1.048 123 K CA 1.686 57.894 56.287 -0.132 0.000 0.930 123 K CB -0.337 32.159 32.500 -0.006 0.000 0.716 123 K HN 0.449 nan 8.250 nan 0.000 0.444 124 S N 0.479 116.114 115.700 -0.109 0.000 2.515 124 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 124 S C 1.722 176.237 174.600 -0.142 0.000 0.987 124 S CA 0.691 58.833 58.200 -0.096 0.000 0.936 124 S CB -0.600 62.572 63.200 -0.047 0.000 0.766 124 S HN 0.531 nan 8.310 nan 0.000 0.528 125 I N -1.680 118.766 120.570 -0.207 0.000 3.883 125 I HA 0.370 4.540 4.170 -0.001 0.000 0.326 125 I C -0.264 175.616 176.117 -0.395 0.000 1.283 125 I CA -0.325 60.839 61.300 -0.227 0.000 1.161 125 I CB -0.703 37.205 38.000 -0.155 0.000 1.012 125 I HN 0.028 nan 8.210 nan 0.000 0.421 126 E N 2.170 122.057 120.200 -0.520 0.000 2.393 126 E HA -0.138 4.211 4.350 -0.001 0.000 0.169 126 E C -2.129 173.666 176.600 -1.342 0.000 1.591 126 E CA 0.043 55.874 56.400 -0.949 0.000 0.661 126 E CB -0.859 28.293 29.700 -0.914 0.000 1.097 126 E HN 0.462 nan 8.360 nan 0.000 0.356 127 P HA 0.032 nan 4.420 nan 0.000 0.230 127 P C -1.205 175.466 177.300 -1.048 0.000 1.791 127 P CA 0.418 62.923 63.100 -0.991 0.000 1.020 127 P CB -0.623 30.761 31.700 -0.526 0.000 1.977 128 Y N -1.345 118.108 120.300 -1.412 0.000 2.624 128 Y HA 0.442 4.991 4.550 -0.001 0.000 0.334 128 Y C -0.734 174.431 175.900 -1.225 0.000 1.155 128 Y CA -2.020 55.379 58.100 -1.170 0.000 1.046 128 Y CB 0.490 38.639 38.460 -0.517 0.000 1.316 128 Y HN -0.149 nan 8.280 nan 0.000 0.457 129 L N 2.983 123.932 121.223 -0.456 0.000 2.456 129 L HA 0.299 4.639 4.340 -0.001 0.000 0.272 129 L C -0.479 176.380 176.870 -0.019 0.000 1.189 129 L CA 0.072 54.877 54.840 -0.058 0.000 0.846 129 L CB 0.474 42.685 42.059 0.253 0.000 1.111 129 L HN 0.703 nan 8.230 nan 0.000 0.475 130 K N 5.213 125.602 120.400 -0.018 0.000 2.559 130 K HA 0.345 4.664 4.320 -0.001 0.000 0.249 130 K C -1.185 175.499 176.600 0.139 0.000 0.958 130 K CA -0.889 55.358 56.287 -0.065 0.000 0.901 130 K CB 1.581 33.818 32.500 -0.439 0.000 1.124 130 K HN 0.388 nan 8.250 nan 0.000 0.437 131 K N 2.268 122.737 120.400 0.115 0.000 2.130 131 K HA 0.255 4.574 4.320 -0.001 0.000 0.268 131 K C 0.809 177.542 176.600 0.223 0.000 0.983 131 K CA -0.625 55.739 56.287 0.130 0.000 0.893 131 K CB 1.460 33.982 32.500 0.037 0.000 1.066 131 K HN 0.260 nan 8.250 nan 0.000 0.450 132 K N 0.755 121.265 120.400 0.184 0.000 2.442 132 K HA -0.108 4.211 4.320 -0.001 0.000 0.198 132 K C -0.030 176.625 176.600 0.092 0.000 1.042 132 K CA 0.840 57.212 56.287 0.143 0.000 0.958 132 K CB 0.124 32.631 32.500 0.011 0.000 0.766 132 K HN 0.471 nan 8.250 nan 0.000 0.474 133 D N 0.332 120.777 120.400 0.074 0.000 2.552 133 D HA 0.083 4.722 4.640 -0.001 0.000 0.285 133 D C -0.078 176.265 176.300 0.072 0.000 1.206 133 D CA -0.108 53.928 54.000 0.059 0.000 0.826 133 D CB 0.435 41.260 40.800 0.040 0.000 1.179 133 D HN -0.177 nan 8.370 nan 0.000 0.508 134 E N -0.340 119.903 120.200 0.072 0.000 2.533 134 E HA -0.083 4.266 4.350 -0.001 0.000 0.201 134 E C 1.605 178.240 176.600 0.058 0.000 1.097 134 E CA 0.561 57.003 56.400 0.070 0.000 0.887 134 E CB 0.191 29.913 29.700 0.038 0.000 0.855 134 E HN 0.377 nan 8.360 nan 0.000 0.540 135 S N -0.639 115.093 115.700 0.054 0.000 2.522 135 S HA -0.030 4.439 4.470 -0.001 0.000 0.227 135 S C 1.463 176.090 174.600 0.044 0.000 0.986 135 S CA 0.261 58.485 58.200 0.040 0.000 0.929 135 S CB 0.267 63.487 63.200 0.033 0.000 0.769 135 S HN 0.109 nan 8.310 nan 0.000 0.529 136 Q N 1.254 121.096 119.800 0.069 0.000 2.171 136 Q HA 0.226 4.565 4.340 -0.001 0.000 0.218 136 Q C -0.009 176.036 176.000 0.075 0.000 0.822 136 Q CA 0.031 55.877 55.803 0.072 0.000 0.987 136 Q CB 0.648 29.440 28.738 0.090 0.000 1.144 136 Q HN 0.939 nan 8.270 nan 0.000 0.494 137 E N -0.925 119.322 120.200 0.079 0.000 2.392 137 E HA 0.370 4.720 4.350 -0.001 0.000 0.259 137 E C 0.711 177.290 176.600 -0.035 0.000 1.108 137 E CA 0.330 56.758 56.400 0.046 0.000 0.916 137 E CB 0.481 30.239 29.700 0.096 0.000 0.989 137 E HN 0.124 nan 8.360 nan 0.000 0.432 138 G N 2.217 110.951 108.800 -0.109 0.000 2.184 138 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.264 138 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.264 138 G C 0.748 175.597 174.900 -0.086 0.000 0.975 138 G CA 0.991 46.033 45.100 -0.098 0.000 0.642 138 G HN 0.715 nan 8.290 nan 0.000 0.536 139 K N -1.859 118.492 120.400 -0.082 0.000 2.399 139 K HA 0.422 4.741 4.320 -0.001 0.000 0.196 139 K C 0.635 177.197 176.600 -0.064 0.000 1.117 139 K CA 0.049 56.302 56.287 -0.056 0.000 0.965 139 K CB 0.455 32.939 32.500 -0.027 0.000 0.983 139 K HN 0.217 nan 8.250 nan 0.000 0.531 140 Q N 2.382 122.126 119.800 -0.094 0.000 2.304 140 Q HA 0.131 4.470 4.340 -0.001 0.000 0.270 140 Q C -1.308 174.584 176.000 -0.179 0.000 1.035 140 Q CA -0.419 55.334 55.803 -0.082 0.000 0.781 140 Q CB 2.279 31.011 28.738 -0.010 0.000 1.261 140 Q HN 0.414 nan 8.270 nan 0.000 0.444 141 Q N 1.893 121.615 119.800 -0.131 0.000 2.263 141 Q HA 0.115 4.454 4.340 -0.001 0.000 0.289 141 Q C -0.816 175.157 176.000 -0.044 0.000 1.061 141 Q CA 0.443 56.161 55.803 -0.143 0.000 0.927 141 Q CB 0.079 28.779 28.738 -0.064 0.000 1.154 141 Q HN 0.453 nan 8.270 nan 0.000 0.378 142 Y N 2.256 122.563 120.300 0.012 0.000 2.425 142 Y HA 0.123 4.673 4.550 -0.001 0.000 0.331 142 Y C 0.361 176.265 175.900 0.006 0.000 1.157 142 Y CA -0.911 57.197 58.100 0.014 0.000 1.372 142 Y CB 0.629 39.103 38.460 0.024 0.000 1.253 142 Y HN 0.507 nan 8.280 nan 0.000 0.536 143 L N 4.036 125.366 121.223 0.178 0.000 2.331 143 L HA 0.255 4.594 4.340 -0.001 0.000 0.278 143 L C -0.215 176.693 176.870 0.064 0.000 1.106 143 L CA 0.119 55.012 54.840 0.088 0.000 0.824 143 L CB 0.877 42.972 42.059 0.060 0.000 1.142 143 L HN 0.612 nan 8.230 nan 0.000 0.443 144 Q N 2.678 122.502 119.800 0.040 0.000 2.263 144 Q HA 0.272 4.611 4.340 -0.001 0.000 0.262 144 Q C -0.901 175.100 176.000 0.001 0.000 0.984 144 Q CA -0.568 55.244 55.803 0.015 0.000 0.813 144 Q CB 2.046 30.791 28.738 0.012 0.000 1.299 144 Q HN 0.723 nan 8.270 nan 0.000 0.428 145 S N 3.184 118.882 115.700 -0.004 0.000 2.576 145 S HA 0.139 4.608 4.470 -0.001 0.000 0.276 145 S C 1.448 176.039 174.600 -0.014 0.000 1.339 145 S CA -0.277 57.920 58.200 -0.006 0.000 1.039 145 S CB 0.468 63.665 63.200 -0.005 0.000 0.902 145 S HN 0.816 nan 8.310 nan 0.000 0.516 146 I N -0.173 120.389 120.570 -0.014 0.000 2.315 146 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 146 I C 2.113 178.219 176.117 -0.018 0.000 1.125 146 I CA 2.131 63.420 61.300 -0.018 0.000 1.392 146 I CB -0.372 37.620 38.000 -0.013 0.000 1.065 146 I HN 0.923 nan 8.210 nan 0.000 0.424 147 E N 1.483 121.675 120.200 -0.013 0.000 2.028 147 E HA -0.261 4.088 4.350 -0.001 0.000 0.191 147 E C 2.119 178.708 176.600 -0.018 0.000 0.988 147 E CA 1.664 58.058 56.400 -0.011 0.000 0.799 147 E CB -0.150 29.547 29.700 -0.006 0.000 0.755 147 E HN 0.660 nan 8.360 nan 0.000 0.447 148 E N -0.172 120.015 120.200 -0.022 0.000 2.204 148 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 148 E C 2.120 178.690 176.600 -0.049 0.000 0.990 148 E CA 0.839 57.220 56.400 -0.032 0.000 0.821 148 E CB -0.026 29.657 29.700 -0.028 0.000 0.750 148 E HN 0.035 nan 8.360 nan 0.000 0.477 149 R N 1.520 121.990 120.500 -0.049 0.000 2.119 149 R HA -0.056 4.283 4.340 -0.001 0.000 0.222 149 R C 1.621 177.882 176.300 -0.065 0.000 1.088 149 R CA 1.163 57.219 56.100 -0.074 0.000 0.984 149 R CB -0.000 30.256 30.300 -0.074 0.000 0.884 149 R HN 0.096 nan 8.270 nan 0.000 0.447 150 E N 0.253 120.433 120.200 -0.034 0.000 2.204 150 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 150 E C 1.377 177.977 176.600 -0.000 0.000 0.990 150 E CA 0.968 57.364 56.400 -0.008 0.000 0.821 150 E CB 0.082 29.783 29.700 0.001 0.000 0.750 150 E HN 0.326 nan 8.360 nan 0.000 0.477 151 K N 0.164 120.550 120.400 -0.024 0.000 2.362 151 K HA -0.071 4.248 4.320 -0.001 0.000 0.200 151 K C 1.773 178.346 176.600 -0.045 0.000 1.046 151 K CA 0.558 56.825 56.287 -0.032 0.000 0.952 151 K CB 0.144 32.607 32.500 -0.061 0.000 0.753 151 K HN 0.143 nan 8.250 nan 0.000 0.466 152 L N 0.339 121.537 121.223 -0.042 0.000 2.416 152 L HA 0.021 4.360 4.340 -0.001 0.000 0.216 152 L C 0.256 177.237 176.870 0.184 0.000 1.098 152 L CA -0.027 54.805 54.840 -0.014 0.000 0.840 152 L CB -0.054 41.933 42.059 -0.120 0.000 0.981 152 L HN 0.084 nan 8.230 nan 0.000 0.462 153 D N 0.977 121.484 120.400 0.179 0.000 2.488 153 D HA 0.126 4.765 4.640 -0.001 0.000 0.238 153 D C 1.243 177.605 176.300 0.105 0.000 1.138 153 D CA 1.496 55.640 54.000 0.240 0.000 0.873 153 D CB 1.112 42.002 40.800 0.151 0.000 1.183 153 D HN 0.307 nan 8.370 nan 0.000 0.458 154 G N 1.425 110.232 108.800 0.011 0.000 2.234 154 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 154 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 154 G C 0.953 175.835 174.900 -0.030 0.000 0.987 154 G CA 0.580 45.662 45.100 -0.030 0.000 0.625 154 G HN 0.491 nan 8.290 nan 0.000 0.532 155 L N -1.272 119.952 121.223 0.002 0.000 2.519 155 L HA 0.223 4.563 4.340 -0.001 0.000 0.194 155 L C 2.420 179.274 176.870 -0.027 0.000 1.072 155 L CA 0.804 55.649 54.840 0.010 0.000 0.845 155 L CB -0.732 41.346 42.059 0.031 0.000 1.138 155 L HN 0.342 nan 8.230 nan 0.000 0.487 156 Y N 0.858 121.105 120.300 -0.088 0.000 2.574 156 Y HA -0.037 4.512 4.550 -0.002 0.000 0.294 156 Y C 1.613 177.489 175.900 -0.040 0.000 1.142 156 Y CA 0.579 58.624 58.100 -0.092 0.000 1.314 156 Y CB -0.771 37.619 38.460 -0.117 0.000 0.991 156 Y HN 0.135 nan 8.280 nan 0.000 0.555 157 E N 0.240 120.066 120.200 -0.624 0.000 2.502 157 E HA 0.037 4.386 4.350 -0.001 0.000 0.194 157 E C 0.530 177.003 176.600 -0.212 0.000 1.062 157 E CA 0.113 56.198 56.400 -0.526 0.000 0.867 157 E CB -0.229 29.145 29.700 -0.543 0.000 0.888 157 E HN 0.463 nan 8.360 nan 0.000 0.510 158 C N 0.738 119.960 119.300 -0.130 0.000 2.657 158 C HA 0.029 4.488 4.460 -0.001 0.000 0.420 158 C C 1.365 176.331 174.990 -0.041 0.000 1.323 158 C CA -0.352 58.626 59.018 -0.066 0.000 1.894 158 C CB -0.348 27.370 27.740 -0.037 0.000 2.681 158 C HN 0.376 nan 8.230 nan 0.000 0.613 159 I N 4.977 125.529 120.570 -0.029 0.000 4.070 159 I HA 0.174 4.344 4.170 -0.001 0.000 0.328 159 I C 1.120 177.245 176.117 0.014 0.000 1.298 159 I CA 0.482 61.777 61.300 -0.009 0.000 1.173 159 I CB -0.970 37.023 38.000 -0.013 0.000 1.051 159 I HN 0.778 nan 8.210 nan 0.000 0.409 160 L N 0.387 121.622 121.223 0.020 0.000 3.671 160 L HA -0.280 4.059 4.340 -0.001 0.000 0.609 160 L C 1.377 178.286 176.870 0.065 0.000 1.251 160 L CA -0.444 54.464 54.840 0.113 0.000 0.934 160 L CB -2.298 39.849 42.059 0.147 0.000 1.496 160 L HN 0.224 nan 8.230 nan 0.000 0.854 161 C N 0.625 119.913 119.300 -0.019 0.000 2.489 161 C HA 0.104 4.563 4.460 -0.001 0.000 0.279 161 C C 2.142 176.951 174.990 -0.302 0.000 1.266 161 C CA 1.244 60.198 59.018 -0.107 0.000 1.707 161 C CB -0.411 27.276 27.740 -0.088 0.000 2.059 161 C HN 1.237 nan 8.230 nan 0.000 0.481 162 A N -1.871 120.703 122.820 -0.410 0.000 3.080 162 A HA -0.279 4.041 4.320 -0.001 0.000 0.254 162 A C 1.248 178.634 177.584 -0.331 0.000 1.277 162 A CA 1.026 52.642 52.037 -0.701 0.000 1.065 162 A CB -2.330 15.883 19.000 -1.312 0.000 1.160 162 A HN 0.590 nan 8.150 nan 0.000 0.886 163 C N -1.539 117.647 119.300 -0.190 0.000 2.436 163 C HA -0.115 4.345 4.460 -0.001 0.000 0.277 163 C C 2.716 177.648 174.990 -0.098 0.000 1.241 163 C CA 1.236 60.190 59.018 -0.108 0.000 1.721 163 C CB -1.682 26.015 27.740 -0.071 0.000 2.043 163 C HN 1.004 nan 8.230 nan 0.000 0.472 164 C N 1.039 120.280 119.300 -0.098 0.000 2.465 164 C HA -0.231 4.228 4.460 -0.001 0.000 0.273 164 C C 3.071 177.975 174.990 -0.142 0.000 1.133 164 C CA 2.501 61.462 59.018 -0.095 0.000 1.791 164 C CB -1.292 26.410 27.740 -0.064 0.000 1.781 164 C HN 0.689 nan 8.230 nan 0.000 0.395 165 S N -1.421 114.152 115.700 -0.212 0.000 2.447 165 S HA -0.137 4.332 4.470 -0.001 0.000 0.233 165 S C 1.672 176.050 174.600 -0.369 0.000 1.006 165 S CA 1.505 59.448 58.200 -0.429 0.000 0.957 165 S CB -0.392 62.305 63.200 -0.839 0.000 0.773 165 S HN 0.814 nan 8.310 nan 0.000 0.507 166 T N 1.587 116.031 114.554 -0.183 0.000 3.219 166 T HA 0.121 4.470 4.350 -0.001 0.000 0.249 166 T C 1.590 176.447 174.700 0.262 0.000 1.099 166 T CA 0.708 62.869 62.100 0.103 0.000 0.988 166 T CB -0.287 68.599 68.868 0.029 0.000 0.999 166 T HN 0.518 nan 8.240 nan 0.000 0.550 167 S N -1.340 114.369 115.700 0.014 0.000 2.520 167 S HA 0.151 4.620 4.470 -0.001 0.000 0.219 167 S C 0.949 175.255 174.600 -0.490 0.000 1.028 167 S CA -0.411 57.749 58.200 -0.067 0.000 0.921 167 S CB -0.357 62.807 63.200 -0.061 0.000 0.844 167 S HN 0.434 nan 8.310 nan 0.000 0.495 168 C N 4.354 123.378 119.300 -0.461 0.000 2.624 168 C HA 0.516 4.975 4.460 -0.001 0.000 0.397 168 C C -1.349 173.028 174.990 -1.022 0.000 1.331 168 C CA -1.508 57.198 59.018 -0.521 0.000 1.716 168 C CB 0.618 28.264 27.740 -0.157 0.000 2.452 168 C HN 0.392 nan 8.230 nan 0.000 0.586 169 P HA -0.046 nan 4.420 nan 0.000 0.223 169 P C 1.652 178.427 177.300 -0.875 0.000 1.151 169 P CA 1.097 63.392 63.100 -1.341 0.000 0.787 169 P CB 0.131 31.404 31.700 -0.712 0.000 0.788 170 S N -1.484 113.964 115.700 -0.420 0.000 2.368 170 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 170 S C 1.710 176.248 174.600 -0.104 0.000 1.029 170 S CA 0.864 58.927 58.200 -0.228 0.000 0.988 170 S CB -1.114 61.829 63.200 -0.429 0.000 0.838 170 S HN 0.180 nan 8.310 nan 0.000 0.462 171 Y N 0.412 120.650 120.300 -0.103 0.000 2.497 171 Y HA -0.129 4.420 4.550 -0.001 0.000 0.292 171 Y C 1.608 177.441 175.900 -0.111 0.000 1.137 171 Y CA 0.921 59.049 58.100 0.048 0.000 1.285 171 Y CB -0.059 38.437 38.460 0.060 0.000 0.991 171 Y HN 0.304 nan 8.280 nan 0.000 0.556 172 W N -0.866 120.100 121.300 -0.557 0.000 2.408 172 W HA -0.121 4.539 4.660 -0.001 0.000 0.311 172 W C 1.833 177.752 176.519 -1.001 0.000 1.190 172 W CA 0.853 57.491 57.345 -1.178 0.000 1.321 172 W CB -1.595 26.942 29.460 -1.539 0.000 1.143 172 W HN 0.189 nan 8.180 nan 0.000 0.501 173 W N -0.459 120.815 121.300 -0.042 0.000 2.576 173 W HA -0.014 4.645 4.660 -0.001 0.000 0.270 173 W C 0.859 177.358 176.519 -0.033 0.000 1.255 173 W CA 0.580 57.921 57.345 -0.008 0.000 1.314 173 W CB -0.786 28.709 29.460 0.057 0.000 1.101 173 W HN -0.138 nan 8.180 nan 0.000 0.595 174 N N -0.495 118.260 118.700 0.091 0.000 2.365 174 N HA 0.138 4.878 4.740 -0.001 0.000 0.257 174 N C 1.492 176.957 175.510 -0.075 0.000 1.287 174 N CA 0.166 53.238 53.050 0.037 0.000 0.882 174 N CB 0.651 39.218 38.487 0.132 0.000 1.250 174 N HN 0.052 nan 8.380 nan 0.000 0.507 175 G N 1.375 110.005 108.800 -0.284 0.000 2.485 175 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.221 175 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.221 175 G C 1.353 176.021 174.900 -0.387 0.000 1.115 175 G CA 1.314 45.983 45.100 -0.717 0.000 0.751 175 G HN 0.467 nan 8.290 nan 0.000 0.567 176 D N 0.431 120.724 120.400 -0.178 0.000 2.149 176 D HA -0.037 4.602 4.640 -0.001 0.000 0.201 176 D C 1.985 178.235 176.300 -0.083 0.000 0.972 176 D CA 1.025 54.967 54.000 -0.096 0.000 0.835 176 D CB -0.243 40.519 40.800 -0.064 0.000 0.966 176 D HN 0.335 nan 8.370 nan 0.000 0.476 177 K N -1.787 118.550 120.400 -0.105 0.000 2.391 177 K HA 0.077 4.396 4.320 -0.001 0.000 0.197 177 K C -0.453 176.222 176.600 0.124 0.000 1.087 177 K CA -0.342 55.901 56.287 -0.073 0.000 1.012 177 K CB 0.686 32.963 32.500 -0.372 0.000 0.925 177 K HN 0.060 nan 8.250 nan 0.000 0.547 178 Y N 1.267 121.567 120.300 0.000 0.000 2.335 178 Y HA 0.199 4.749 4.550 -0.001 0.000 0.339 178 Y C 0.597 176.566 175.900 0.115 0.000 0.987 178 Y CA -0.949 57.205 58.100 0.089 0.000 1.140 178 Y CB 0.601 39.123 38.460 0.104 0.000 1.173 178 Y HN -0.110 nan 8.280 nan 0.000 0.486 179 L N 5.357 126.360 121.223 -0.366 0.000 2.131 179 L HA 0.055 4.394 4.340 -0.001 0.000 0.210 179 L C 1.316 177.950 176.870 -0.394 0.000 1.092 179 L CA 1.004 55.666 54.840 -0.297 0.000 0.759 179 L CB -1.065 40.864 42.059 -0.217 0.000 0.903 179 L HN 1.020 nan 8.230 nan 0.000 0.435 180 G N -0.554 107.585 108.800 -1.102 0.000 2.757 180 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 180 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.686 180 G C -1.869 172.809 174.900 -0.369 0.000 1.452 180 G CA -0.365 44.344 45.100 -0.650 0.000 0.922 180 G HN 0.038 nan 8.290 nan 0.000 0.588 181 P HA -0.198 nan 4.420 nan 0.000 0.215 181 P C 2.155 179.395 177.300 -0.100 0.000 1.157 181 P CA 2.944 65.977 63.100 -0.111 0.000 0.874 181 P CB -0.168 31.489 31.700 -0.073 0.000 0.790 182 A N 0.364 123.125 122.820 -0.100 0.000 1.852 182 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 182 A C 2.542 180.076 177.584 -0.083 0.000 1.215 182 A CA 3.126 55.131 52.037 -0.053 0.000 0.641 182 A CB -1.837 17.201 19.000 0.063 0.000 0.838 182 A HN 0.075 nan 8.150 nan 0.000 0.450 183 V N 0.118 119.928 119.914 -0.174 0.000 2.324 183 V HA -0.320 3.799 4.120 -0.001 0.000 0.250 183 V C 2.589 178.673 176.094 -0.016 0.000 1.060 183 V CA 2.205 64.447 62.300 -0.097 0.000 1.042 183 V CB -1.035 30.681 31.823 -0.179 0.000 0.650 183 V HN 0.543 nan 8.190 nan 0.000 0.450 184 L N -1.165 120.014 121.223 -0.073 0.000 2.017 184 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 184 L C 2.583 179.473 176.870 0.035 0.000 1.073 184 L CA 2.114 56.929 54.840 -0.042 0.000 0.745 184 L CB -0.494 41.511 42.059 -0.090 0.000 0.894 184 L HN 0.322 nan 8.230 nan 0.000 0.432 185 M N -0.836 118.782 119.600 0.030 0.000 2.202 185 M HA -0.255 4.224 4.480 -0.001 0.000 0.262 185 M C 2.300 178.689 176.300 0.148 0.000 1.063 185 M CA 1.632 56.985 55.300 0.088 0.000 1.097 185 M CB -0.032 32.593 32.600 0.043 0.000 1.382 185 M HN 0.271 nan 8.290 nan 0.000 0.413 186 Q N -0.221 119.665 119.800 0.143 0.000 2.123 186 Q HA -0.019 4.321 4.340 -0.001 0.000 0.199 186 Q C 2.118 178.285 176.000 0.278 0.000 0.966 186 Q CA 1.691 57.627 55.803 0.221 0.000 0.845 186 Q CB -0.649 28.321 28.738 0.387 0.000 0.907 186 Q HN 0.662 nan 8.270 nan 0.000 0.439 187 A N -0.000 122.948 122.820 0.213 0.000 1.902 187 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 187 A C 2.003 179.706 177.584 0.197 0.000 1.181 187 A CA 1.378 53.525 52.037 0.185 0.000 0.623 187 A CB -0.853 18.195 19.000 0.080 0.000 0.818 187 A HN 0.381 nan 8.150 nan 0.000 0.443 188 Y N 0.614 120.937 120.300 0.040 0.000 2.097 188 Y HA -0.245 4.304 4.550 -0.001 0.000 0.282 188 Y C 2.495 178.392 175.900 -0.005 0.000 1.152 188 Y CA 2.175 60.281 58.100 0.011 0.000 1.136 188 Y CB -0.410 38.045 38.460 -0.009 0.000 0.975 188 Y HN 0.293 nan 8.280 nan 0.000 0.498 189 R N -0.427 120.023 120.500 -0.083 0.000 2.185 189 R HA -0.255 4.085 4.340 -0.001 0.000 0.247 189 R C 1.413 177.433 176.300 -0.467 0.000 1.159 189 R CA 2.242 58.156 56.100 -0.310 0.000 0.988 189 R CB -0.971 29.163 30.300 -0.277 0.000 0.871 189 R HN 0.587 nan 8.270 nan 0.000 0.458 190 W N -1.010 120.231 121.300 -0.098 0.000 3.107 190 W HA 0.214 4.873 4.660 -0.002 0.000 0.293 190 W C 2.078 178.533 176.519 -0.107 0.000 1.239 190 W CA -0.344 56.945 57.345 -0.093 0.000 1.653 190 W CB 0.097 29.499 29.460 -0.096 0.000 1.068 190 W HN -0.039 nan 8.180 nan 0.000 0.615 191 M N 0.489 120.104 119.600 0.025 0.000 2.160 191 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 191 M C 2.007 178.240 176.300 -0.112 0.000 1.073 191 M CA 1.263 56.545 55.300 -0.030 0.000 1.142 191 M CB -0.477 32.106 32.600 -0.029 0.000 1.358 191 M HN -0.081 nan 8.290 nan 0.000 0.422 192 I N -1.697 118.704 120.570 -0.282 0.000 3.684 192 I HA 0.084 4.253 4.170 -0.001 0.000 0.304 192 I C 0.129 176.136 176.117 -0.183 0.000 1.278 192 I CA 0.496 61.640 61.300 -0.260 0.000 1.272 192 I CB -1.451 36.308 38.000 -0.402 0.000 1.029 192 I HN 0.019 nan 8.210 nan 0.000 0.458 193 D N 2.492 122.799 120.400 -0.155 0.000 2.342 193 D HA 0.008 4.648 4.640 -0.001 0.000 0.260 193 D C 1.478 177.759 176.300 -0.032 0.000 1.278 193 D CA 0.510 54.444 54.000 -0.109 0.000 0.910 193 D CB 1.208 41.942 40.800 -0.111 0.000 1.079 193 D HN 0.406 nan 8.370 nan 0.000 0.496 194 S N 3.858 119.532 115.700 -0.044 0.000 2.465 194 S HA -0.169 4.300 4.470 -0.001 0.000 0.241 194 S C 1.442 176.031 174.600 -0.019 0.000 1.000 194 S CA 0.616 58.799 58.200 -0.028 0.000 0.964 194 S CB -0.030 63.152 63.200 -0.030 0.000 0.763 194 S HN 0.525 nan 8.310 nan 0.000 0.512 195 R N 0.788 121.286 120.500 -0.004 0.000 2.297 195 R HA 0.263 4.602 4.340 -0.001 0.000 0.197 195 R C -0.204 176.088 176.300 -0.015 0.000 0.943 195 R CA 0.508 56.588 56.100 -0.033 0.000 1.038 195 R CB -0.212 30.096 30.300 0.013 0.000 0.957 195 R HN 0.402 nan 8.270 nan 0.000 0.484 196 D N 0.539 120.977 120.400 0.064 0.000 2.280 196 D HA 0.043 4.682 4.640 -0.001 0.000 0.243 196 D C -0.061 176.297 176.300 0.096 0.000 1.129 196 D CA -0.227 53.846 54.000 0.122 0.000 0.848 196 D CB 1.125 42.054 40.800 0.215 0.000 1.107 196 D HN -0.109 nan 8.370 nan 0.000 0.471 197 D N 2.757 123.238 120.400 0.134 0.000 2.340 197 D HA -0.006 4.633 4.640 -0.001 0.000 0.220 197 D C 0.446 176.763 176.300 0.028 0.000 1.039 197 D CA 0.313 54.356 54.000 0.072 0.000 0.866 197 D CB 0.084 40.920 40.800 0.059 0.000 0.913 197 D HN 0.422 nan 8.370 nan 0.000 0.523 198 F N 0.486 120.422 119.950 -0.024 0.000 2.668 198 F HA 0.120 4.646 4.527 -0.001 0.000 0.297 198 F C 1.796 177.571 175.800 -0.043 0.000 1.124 198 F CA -0.021 57.959 58.000 -0.035 0.000 1.353 198 F CB 0.024 38.994 39.000 -0.051 0.000 0.992 198 F HN -0.209 nan 8.300 nan 0.000 0.524 199 T N -0.983 113.607 114.554 0.060 0.000 2.778 199 T HA -0.245 4.104 4.350 -0.001 0.000 0.269 199 T C 1.990 176.656 174.700 -0.057 0.000 1.050 199 T CA 1.710 63.818 62.100 0.012 0.000 1.137 199 T CB -0.013 68.856 68.868 0.001 0.000 0.860 199 T HN 0.439 nan 8.240 nan 0.000 0.468 200 E N 0.685 120.840 120.200 -0.074 0.000 2.057 200 E HA -0.109 4.240 4.350 -0.001 0.000 0.190 200 E C 2.279 178.793 176.600 -0.142 0.000 0.969 200 E CA 0.643 56.964 56.400 -0.132 0.000 0.812 200 E CB 0.121 29.805 29.700 -0.026 0.000 0.777 200 E HN 0.554 nan 8.360 nan 0.000 0.455 201 E N 0.706 120.878 120.200 -0.047 0.000 2.409 201 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 201 E C 1.818 178.426 176.600 0.013 0.000 1.024 201 E CA 0.525 56.933 56.400 0.014 0.000 0.861 201 E CB -0.316 29.435 29.700 0.085 0.000 0.788 201 E HN 0.205 nan 8.360 nan 0.000 0.521 202 R N 0.238 120.735 120.500 -0.005 0.000 2.148 202 R HA 0.092 4.432 4.340 -0.001 0.000 0.223 202 R C 2.350 178.601 176.300 -0.082 0.000 1.088 202 R CA 0.681 56.763 56.100 -0.030 0.000 0.985 202 R CB -0.103 30.192 30.300 -0.008 0.000 0.880 202 R HN 0.190 nan 8.270 nan 0.000 0.451 203 L N -0.727 120.386 121.223 -0.183 0.000 2.249 203 L HA 0.083 4.422 4.340 -0.001 0.000 0.207 203 L C 2.455 179.246 176.870 -0.132 0.000 1.090 203 L CA 0.570 55.255 54.840 -0.258 0.000 0.802 203 L CB -0.288 41.364 42.059 -0.678 0.000 0.947 203 L HN 0.136 nan 8.230 nan 0.000 0.453 204 A N 0.247 123.016 122.820 -0.084 0.000 2.019 204 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 204 A C 2.235 179.851 177.584 0.053 0.000 1.164 204 A CA 1.765 53.835 52.037 0.055 0.000 0.644 204 A CB -0.357 18.689 19.000 0.078 0.000 0.805 204 A HN 0.226 nan 8.150 nan 0.000 0.449 205 K N -0.122 120.289 120.400 0.018 0.000 2.442 205 K HA 0.069 4.388 4.320 -0.001 0.000 0.198 205 K C 1.053 177.671 176.600 0.029 0.000 1.042 205 K CA 0.913 57.213 56.287 0.020 0.000 0.958 205 K CB -0.331 32.165 32.500 -0.007 0.000 0.766 205 K HN 0.516 nan 8.250 nan 0.000 0.474 206 L N 0.497 121.736 121.223 0.027 0.000 2.728 206 L HA 0.200 4.539 4.340 -0.001 0.000 0.238 206 L C 0.187 177.118 176.870 0.101 0.000 1.143 206 L CA -0.248 54.607 54.840 0.024 0.000 0.937 206 L CB 0.194 42.222 42.059 -0.052 0.000 1.225 206 L HN -0.006 nan 8.230 nan 0.000 0.507 207 Q N 2.711 122.595 119.800 0.140 0.000 3.026 207 Q HA 0.133 4.473 4.340 -0.001 0.000 0.258 207 Q C -0.900 175.202 176.000 0.169 0.000 1.388 207 Q CA 0.314 56.236 55.803 0.197 0.000 1.000 207 Q CB -0.045 28.798 28.738 0.174 0.000 1.634 207 Q HN 0.555 nan 8.270 nan 0.000 0.571 208 D N -2.228 118.295 120.400 0.204 0.000 2.653 208 D HA 0.211 4.851 4.640 -0.001 0.000 0.258 208 D C -2.299 174.102 176.300 0.169 0.000 1.252 208 D CA -1.216 52.876 54.000 0.155 0.000 0.777 208 D CB 0.942 41.832 40.800 0.150 0.000 1.339 208 D HN -0.190 nan 8.370 nan 0.000 0.422 209 P HA -0.072 nan 4.420 nan 0.000 0.219 209 P C 0.547 177.712 177.300 -0.225 0.000 1.146 209 P CA 1.089 64.062 63.100 -0.212 0.000 0.808 209 P CB 0.024 31.384 31.700 -0.565 0.000 0.779 210 F N -0.213 119.839 119.950 0.170 0.000 2.453 210 F HA 0.103 4.629 4.527 -0.001 0.000 0.284 210 F C 2.623 178.568 175.800 0.240 0.000 1.065 210 F CA 0.487 58.591 58.000 0.173 0.000 1.411 210 F CB -1.162 37.923 39.000 0.142 0.000 1.131 210 F HN -0.213 nan 8.300 nan 0.000 0.582 211 S N 0.908 116.809 115.700 0.336 0.000 2.368 211 S HA -0.236 4.233 4.470 -0.001 0.000 0.226 211 S C 1.861 176.556 174.600 0.158 0.000 1.044 211 S CA 2.253 60.570 58.200 0.194 0.000 1.062 211 S CB -0.576 62.685 63.200 0.102 0.000 0.931 211 S HN 0.385 nan 8.310 nan 0.000 0.440 212 L N -1.633 119.624 121.223 0.057 0.000 2.653 212 L HA 0.408 4.748 4.340 -0.001 0.000 0.230 212 L C 1.087 177.909 176.870 -0.079 0.000 1.055 212 L CA 0.657 55.447 54.840 -0.083 0.000 0.880 212 L CB -0.093 41.711 42.059 -0.424 0.000 1.195 212 L HN 0.119 nan 8.230 nan 0.000 0.492 213 Y N -0.343 120.012 120.300 0.092 0.000 2.529 213 Y HA 0.171 4.720 4.550 -0.001 0.000 0.290 213 Y C 1.918 177.696 175.900 -0.202 0.000 1.177 213 Y CA 0.074 58.150 58.100 -0.040 0.000 1.305 213 Y CB -0.286 38.150 38.460 -0.041 0.000 1.047 213 Y HN 0.106 nan 8.280 nan 0.000 0.522 214 R N -0.368 120.016 120.500 -0.193 0.000 2.276 214 R HA -0.004 4.335 4.340 -0.001 0.000 0.203 214 R C 0.563 176.256 176.300 -1.011 0.000 1.017 214 R CA -0.243 55.499 56.100 -0.597 0.000 1.010 214 R CB -0.899 28.965 30.300 -0.726 0.000 0.900 214 R HN 0.269 nan 8.270 nan 0.000 0.469 215 C N 1.323 120.220 119.300 -0.671 0.000 2.642 215 C HA 0.052 4.511 4.460 -0.001 0.000 0.420 215 C C 0.546 175.208 174.990 -0.547 0.000 1.349 215 C CA -0.214 58.538 59.018 -0.444 0.000 1.821 215 C CB -0.228 27.462 27.740 -0.082 0.000 2.637 215 C HN 0.545 nan 8.230 nan 0.000 0.605 216 H N 2.982 122.019 119.070 -0.053 0.000 2.665 216 H HA 0.134 4.690 4.556 -0.001 0.000 0.248 216 H C 1.115 176.429 175.328 -0.023 0.000 1.175 216 H CA 0.893 56.924 56.048 -0.028 0.000 0.952 216 H CB -0.422 29.320 29.762 -0.033 0.000 1.883 216 H HN 0.985 nan 8.280 nan 0.000 0.623 217 T N -0.622 113.957 114.554 0.042 0.000 3.473 217 T HA -0.216 4.133 4.350 -0.001 0.000 0.403 217 T C 1.335 176.043 174.700 0.013 0.000 0.768 217 T CA 0.618 62.727 62.100 0.016 0.000 2.009 217 T CB -2.403 66.473 68.868 0.013 0.000 1.715 217 T HN 0.417 nan 8.240 nan 0.000 0.666 218 I N -0.142 120.428 120.570 0.000 0.000 2.439 218 I HA -0.049 4.121 4.170 -0.001 0.000 0.251 218 I C 1.955 178.049 176.117 -0.038 0.000 1.139 218 I CA 0.922 62.209 61.300 -0.021 0.000 1.438 218 I CB -0.217 37.751 38.000 -0.055 0.000 1.085 218 I HN 0.555 nan 8.210 nan 0.000 0.427 219 M N -0.162 119.412 119.600 -0.044 0.000 2.872 219 M HA -0.271 4.208 4.480 -0.001 0.000 0.200 219 M C 0.738 177.005 176.300 -0.056 0.000 0.582 219 M CA 0.586 55.860 55.300 -0.043 0.000 0.706 219 M CB -2.653 29.930 32.600 -0.029 0.000 2.560 219 M HN 0.432 nan 8.290 nan 0.000 0.476 220 N N -0.397 118.253 118.700 -0.084 0.000 2.409 220 N HA -0.074 4.665 4.740 -0.001 0.000 0.179 220 N C 1.619 177.079 175.510 -0.084 0.000 1.032 220 N CA 1.496 54.490 53.050 -0.094 0.000 0.898 220 N CB 0.272 38.665 38.487 -0.156 0.000 0.971 220 N HN 0.845 nan 8.380 nan 0.000 0.441 221 C N -0.113 119.135 119.300 -0.086 0.000 2.496 221 C HA 0.005 4.464 4.460 -0.001 0.000 0.281 221 C C 2.701 177.658 174.990 -0.055 0.000 1.250 221 C CA 0.619 59.592 59.018 -0.075 0.000 1.717 221 C CB -1.255 26.442 27.740 -0.072 0.000 2.082 221 C HN 0.222 nan 8.230 nan 0.000 0.472 222 T N 1.297 115.822 114.554 -0.048 0.000 2.665 222 T HA -0.021 4.328 4.350 -0.001 0.000 0.268 222 T C 2.072 176.752 174.700 -0.034 0.000 1.035 222 T CA 2.323 64.400 62.100 -0.039 0.000 1.151 222 T CB -1.114 67.734 68.868 -0.035 0.000 0.862 222 T HN 0.810 nan 8.240 nan 0.000 0.438 223 G N -0.026 108.753 108.800 -0.034 0.000 2.442 223 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.219 223 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.219 223 G C 1.632 176.517 174.900 -0.025 0.000 1.141 223 G CA 1.496 46.580 45.100 -0.027 0.000 0.763 223 G HN 0.502 nan 8.290 nan 0.000 0.554 224 T N -0.815 113.720 114.554 -0.031 0.000 3.065 224 T HA 0.071 4.420 4.350 -0.001 0.000 0.252 224 T C 1.187 175.870 174.700 -0.029 0.000 1.099 224 T CA -0.089 61.995 62.100 -0.026 0.000 1.063 224 T CB -0.600 68.251 68.868 -0.027 0.000 0.948 224 T HN 0.271 nan 8.240 nan 0.000 0.506 225 C N 4.000 123.281 119.300 -0.033 0.000 2.592 225 C HA 0.219 4.678 4.460 -0.001 0.000 0.408 225 C C -0.798 174.174 174.990 -0.030 0.000 1.436 225 C CA -1.539 57.458 59.018 -0.035 0.000 1.595 225 C CB 0.510 28.228 27.740 -0.037 0.000 2.487 225 C HN 0.363 nan 8.230 nan 0.000 0.610 226 P HA -0.027 nan 4.420 nan 0.000 0.226 226 P C 0.899 178.182 177.300 -0.027 0.000 1.153 226 P CA 1.315 64.400 63.100 -0.025 0.000 0.777 226 P CB 0.009 31.694 31.700 -0.025 0.000 0.794 227 K N -1.430 118.949 120.400 -0.035 0.000 2.372 227 K HA 0.276 4.595 4.320 -0.001 0.000 0.200 227 K C 1.140 177.715 176.600 -0.043 0.000 1.022 227 K CA 0.514 56.776 56.287 -0.042 0.000 1.125 227 K CB -0.177 32.290 32.500 -0.056 0.000 0.855 227 K HN 0.147 nan 8.250 nan 0.000 0.524 228 G N 2.116 110.895 108.800 -0.035 0.000 2.179 228 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.257 228 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.257 228 G C 0.199 175.077 174.900 -0.035 0.000 1.010 228 G CA 0.254 45.335 45.100 -0.032 0.000 0.736 228 G HN 0.211 nan 8.290 nan 0.000 0.513 229 L N -0.882 120.316 121.223 -0.042 0.000 2.468 229 L HA 0.394 4.734 4.340 -0.001 0.000 0.254 229 L C 0.983 177.833 176.870 -0.033 0.000 1.171 229 L CA -0.405 54.410 54.840 -0.042 0.000 0.809 229 L CB 0.886 42.914 42.059 -0.051 0.000 1.155 229 L HN 0.224 nan 8.230 nan 0.000 0.473 230 N N 0.203 118.887 118.700 -0.027 0.000 2.844 230 N HA 0.241 4.980 4.740 -0.001 0.000 0.268 230 N C -2.117 173.373 175.510 -0.033 0.000 1.574 230 N CA -1.278 51.755 53.050 -0.028 0.000 0.838 230 N CB 1.013 39.487 38.487 -0.022 0.000 1.177 230 N HN 0.300 nan 8.380 nan 0.000 0.495 231 P HA -0.026 nan 4.420 nan 0.000 0.217 231 P C 1.504 178.768 177.300 -0.061 0.000 1.150 231 P CA 0.838 63.912 63.100 -0.042 0.000 0.832 231 P CB 0.191 31.865 31.700 -0.043 0.000 0.787 232 G N 0.782 109.549 108.800 -0.054 0.000 2.476 232 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.218 232 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.218 232 G C 1.658 176.514 174.900 -0.074 0.000 1.164 232 G CA 1.573 46.641 45.100 -0.055 0.000 0.768 232 G HN 0.283 nan 8.290 nan 0.000 0.560 233 K N 1.205 121.561 120.400 -0.073 0.000 2.026 233 K HA 0.154 4.474 4.320 -0.001 0.000 0.208 233 K C 2.607 179.106 176.600 -0.168 0.000 1.048 233 K CA 1.818 58.052 56.287 -0.087 0.000 0.929 233 K CB -0.752 31.715 32.500 -0.055 0.000 0.713 233 K HN 0.184 nan 8.250 nan 0.000 0.439 234 A N 0.920 123.622 122.820 -0.196 0.000 1.933 234 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 234 A C 2.284 179.549 177.584 -0.532 0.000 1.175 234 A CA 1.707 53.489 52.037 -0.425 0.000 0.628 234 A CB -0.704 18.190 19.000 -0.178 0.000 0.814 234 A HN 0.405 nan 8.150 nan 0.000 0.444 235 I N -0.281 120.132 120.570 -0.262 0.000 2.163 235 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 235 I C 2.971 178.976 176.117 -0.187 0.000 1.085 235 I CA 1.129 62.314 61.300 -0.191 0.000 1.347 235 I CB -0.366 37.577 38.000 -0.094 0.000 1.044 235 I HN 0.375 nan 8.210 nan 0.000 0.408 236 A N 0.088 122.814 122.820 -0.157 0.000 1.978 236 A HA -0.259 4.060 4.320 -0.001 0.000 0.220 236 A C 2.148 179.658 177.584 -0.122 0.000 1.170 236 A CA 1.928 53.904 52.037 -0.102 0.000 0.636 236 A CB -0.487 18.470 19.000 -0.072 0.000 0.810 236 A HN 0.369 nan 8.150 nan 0.000 0.448 237 E N -0.088 119.964 120.200 -0.246 0.000 2.107 237 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 237 E C 1.786 178.299 176.600 -0.145 0.000 0.982 237 E CA 0.924 57.188 56.400 -0.227 0.000 0.809 237 E CB -0.274 29.170 29.700 -0.427 0.000 0.756 237 E HN 0.690 nan 8.360 nan 0.000 0.459 238 I N 0.694 121.123 120.570 -0.235 0.000 2.127 238 I HA -0.344 3.825 4.170 -0.001 0.000 0.241 238 I C 2.197 178.306 176.117 -0.013 0.000 1.075 238 I CA 1.317 62.577 61.300 -0.067 0.000 1.334 238 I CB -0.337 37.608 38.000 -0.092 0.000 1.040 238 I HN 0.053 nan 8.210 nan 0.000 0.405 239 K N 0.905 121.285 120.400 -0.032 0.000 2.063 239 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 239 K C 2.179 178.841 176.600 0.103 0.000 1.048 239 K CA 1.482 57.801 56.287 0.054 0.000 0.928 239 K CB -0.174 32.366 32.500 0.066 0.000 0.713 239 K HN 0.316 nan 8.250 nan 0.000 0.442 240 K N 0.526 120.963 120.400 0.062 0.000 2.002 240 K HA -0.098 4.222 4.320 -0.001 0.000 0.209 240 K C 2.250 178.919 176.600 0.115 0.000 1.048 240 K CA 1.530 57.863 56.287 0.076 0.000 0.930 240 K CB -0.139 32.391 32.500 0.049 0.000 0.714 240 K HN 0.138 nan 8.250 nan 0.000 0.438 241 M N 0.281 119.954 119.600 0.122 0.000 2.080 241 M HA -0.199 4.281 4.480 -0.001 0.000 0.260 241 M C 2.272 178.745 176.300 0.288 0.000 1.068 241 M CA 1.461 56.864 55.300 0.172 0.000 1.109 241 M CB -0.245 32.441 32.600 0.143 0.000 1.342 241 M HN 0.156 nan 8.290 nan 0.000 0.405 242 M N -0.486 119.271 119.600 0.263 0.000 2.195 242 M HA -0.158 4.322 4.480 -0.001 0.000 0.260 242 M C 2.165 178.678 176.300 0.355 0.000 1.066 242 M CA 1.631 57.173 55.300 0.403 0.000 1.089 242 M CB -1.186 31.595 32.600 0.303 0.000 1.377 242 M HN 0.349 nan 8.290 nan 0.000 0.411 243 A N -0.620 122.330 122.820 0.216 0.000 2.195 243 A HA 0.036 4.355 4.320 -0.001 0.000 0.210 243 A C 1.964 179.581 177.584 0.054 0.000 1.165 243 A CA 1.334 53.435 52.037 0.108 0.000 0.806 243 A CB -0.463 18.590 19.000 0.088 0.000 0.847 243 A HN 0.566 nan 8.150 nan 0.000 0.482 244 T N -3.704 110.911 114.554 0.100 0.000 2.964 244 T HA 0.189 4.538 4.350 -0.001 0.000 0.249 244 T C 0.645 175.384 174.700 0.066 0.000 1.000 244 T CA 0.149 62.288 62.100 0.065 0.000 0.992 244 T CB -0.730 68.188 68.868 0.083 0.000 1.087 244 T HN 0.474 nan 8.240 nan 0.000 0.489 245 Y N 3.127 123.450 120.300 0.038 0.000 2.610 245 Y HA 0.506 5.056 4.550 -0.001 0.000 0.332 245 Y C 0.051 175.965 175.900 0.023 0.000 1.201 245 Y CA -1.496 56.623 58.100 0.032 0.000 1.465 245 Y CB 0.463 38.946 38.460 0.038 0.000 1.283 245 Y HN -0.246 nan 8.280 nan 0.000 0.563 246 K N 3.904 124.330 120.400 0.043 0.000 2.168 246 K HA 0.128 4.447 4.320 -0.001 0.000 0.258 246 K C 0.012 176.593 176.600 -0.032 0.000 1.010 246 K CA -0.147 56.113 56.287 -0.044 0.000 0.929 246 K CB 0.903 33.408 32.500 0.008 0.000 0.998 246 K HN 1.072 nan 8.250 nan 0.000 0.479 247 E N 0.000 120.157 120.200 -0.071 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 247 E CB 0.000 29.713 29.700 0.022 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440