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 3iko_1_A DATA FIRST_RESID 8 DATA SEQUENCE HNELIHDAVL DYYGKRLATC SSDKTIKIFE VEGETHKLID TLTGHEGPVW DATA SEQUENCE RVDWAHPKFG TILASCSYDG KVLIWKEENG RWSQIAVHAV HSASVNSVQW DATA SEQUENCE APHEYGPLLL VASSDGKVSV VEFKENGTTS PIIIDAHAIG VNSASWAPAT DATA SEQUENCE XXXXXXXXXX XXSRKFVTGG ADNLVKIWKY NSDAQTYVLE STLEGHSDWV DATA SEQUENCE RDVAWSPTVL LRSYLASVSQ DRTCIIWTQD NEQGPWKKTL LKEEKFPDVL DATA SEQUENCE WRASWSLSGN VLALSGGDNK VTLWKENLEG KWEPAG 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.329 175.328 0.002 0.000 0.993 8 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 8 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 9 N N 3.450 121.976 118.700 -0.291 0.000 4.410 9 N HA -0.031 4.714 4.740 0.008 0.000 0.154 9 N C -0.633 174.735 175.510 -0.237 0.000 1.371 9 N CA -0.119 52.831 53.050 -0.166 0.000 0.935 9 N CB 0.482 38.944 38.487 -0.041 0.000 1.726 9 N HN 0.532 nan 8.380 nan 0.000 0.817 10 E N 0.876 120.890 120.200 -0.309 0.000 2.474 10 E HA 0.126 4.480 4.350 0.008 0.000 0.194 10 E C -0.192 176.325 176.600 -0.139 0.000 1.041 10 E CA 0.315 56.569 56.400 -0.244 0.000 0.874 10 E CB 0.744 30.290 29.700 -0.257 0.000 0.914 10 E HN 0.458 nan 8.360 nan 0.000 0.498 11 L N 0.837 121.996 121.223 -0.107 0.000 2.847 11 L HA 0.273 4.618 4.340 0.008 0.000 0.243 11 L C -1.606 175.213 176.870 -0.085 0.000 0.978 11 L CA 0.083 54.853 54.840 -0.116 0.000 1.030 11 L CB 0.682 42.668 42.059 -0.121 0.000 1.351 11 L HN -0.168 nan 8.230 nan 0.000 0.512 12 I N 4.209 124.727 120.570 -0.086 0.000 2.315 12 I HA 0.267 4.441 4.170 0.008 0.000 0.291 12 I C 1.111 177.200 176.117 -0.046 0.000 1.006 12 I CA -0.455 60.827 61.300 -0.030 0.000 1.265 12 I CB 1.170 39.155 38.000 -0.025 0.000 1.387 12 I HN 0.600 nan 8.210 nan 0.000 0.475 13 H N 3.226 122.304 119.070 0.015 0.000 2.512 13 H HA 0.128 4.689 4.556 0.008 0.000 0.279 13 H C -0.224 175.099 175.328 -0.008 0.000 0.999 13 H CA 0.879 56.923 56.048 -0.007 0.000 1.283 13 H CB 0.493 30.317 29.762 0.103 0.000 1.421 13 H HN 0.567 nan 8.280 nan 0.000 0.554 14 D N -1.302 119.184 120.400 0.143 0.000 2.654 14 D HA 0.520 5.164 4.640 0.008 0.000 0.231 14 D C -1.481 174.866 176.300 0.079 0.000 1.239 14 D CA -0.349 53.713 54.000 0.103 0.000 0.790 14 D CB 1.832 42.705 40.800 0.122 0.000 1.480 14 D HN 0.163 nan 8.370 nan 0.000 0.442 15 A N 0.935 123.806 122.820 0.084 0.000 2.539 15 A HA 0.808 5.132 4.320 0.008 0.000 0.296 15 A C -1.529 176.147 177.584 0.153 0.000 1.073 15 A CA -0.495 51.598 52.037 0.094 0.000 0.700 15 A CB 1.651 20.680 19.000 0.047 0.000 1.296 15 A HN 0.361 nan 8.150 nan 0.000 0.405 16 V N 1.272 121.329 119.914 0.239 0.000 3.049 16 V HA 0.521 4.646 4.120 0.008 0.000 0.309 16 V C -0.863 175.440 176.094 0.347 0.000 1.148 16 V CA -0.483 62.014 62.300 0.328 0.000 0.990 16 V CB 2.085 34.178 31.823 0.449 0.000 1.039 16 V HN 0.812 nan 8.190 nan 0.000 0.430 17 L N 3.404 124.733 121.223 0.176 0.000 2.329 17 L HA 0.558 4.903 4.340 0.008 0.000 0.279 17 L C -0.462 176.262 176.870 -0.245 0.000 1.014 17 L CA -0.774 54.046 54.840 -0.035 0.000 0.814 17 L CB 1.839 43.888 42.059 -0.016 0.000 1.257 17 L HN 0.747 nan 8.230 nan 0.000 0.424 18 D N 1.071 121.104 120.400 -0.611 0.000 2.339 18 D HA -0.072 4.573 4.640 0.008 0.000 0.245 18 D C 0.906 177.108 176.300 -0.163 0.000 1.115 18 D CA -0.425 53.179 54.000 -0.661 0.000 0.917 18 D CB 1.073 41.251 40.800 -1.037 0.000 1.192 18 D HN 0.492 nan 8.370 nan 0.000 0.428 19 Y N 1.112 121.330 120.300 -0.137 0.000 2.181 19 Y HA -0.348 4.207 4.550 0.008 0.000 0.279 19 Y C 0.884 176.790 175.900 0.011 0.000 1.228 19 Y CA 1.931 60.022 58.100 -0.015 0.000 1.164 19 Y CB -0.212 38.262 38.460 0.024 0.000 0.959 19 Y HN 0.430 nan 8.280 nan 0.000 0.521 20 Y N -0.754 119.479 120.300 -0.112 0.000 2.507 20 Y HA 0.354 4.908 4.550 0.007 0.000 0.254 20 Y C 1.500 177.309 175.900 -0.152 0.000 1.171 20 Y CA -0.495 57.525 58.100 -0.133 0.000 1.238 20 Y CB -0.050 38.363 38.460 -0.080 0.000 1.148 20 Y HN 0.073 nan 8.280 nan 0.000 0.525 21 G N 1.706 110.476 108.800 -0.050 0.000 2.369 21 G HA2 -0.358 3.606 3.960 0.008 0.000 0.286 21 G HA3 -0.358 3.606 3.960 0.008 0.000 0.286 21 G C 0.977 175.843 174.900 -0.057 0.000 0.938 21 G CA 1.052 46.100 45.100 -0.088 0.000 1.271 21 G HN 0.508 nan 8.290 nan 0.000 0.488 22 K N -1.081 119.275 120.400 -0.075 0.000 2.511 22 K HA 0.168 4.492 4.320 0.008 0.000 0.209 22 K C 1.130 177.724 176.600 -0.011 0.000 1.301 22 K CA -0.260 56.009 56.287 -0.030 0.000 0.967 22 K CB 0.676 33.165 32.500 -0.019 0.000 1.109 22 K HN 0.286 nan 8.250 nan 0.000 0.561 23 R N 1.763 122.210 120.500 -0.088 0.000 2.371 23 R HA 0.250 4.594 4.340 0.008 0.000 0.312 23 R C -1.587 174.774 176.300 0.101 0.000 0.980 23 R CA -0.588 55.528 56.100 0.026 0.000 0.867 23 R CB 1.101 31.386 30.300 -0.025 0.000 1.163 23 R HN -0.063 nan 8.270 nan 0.000 0.492 24 L N 2.953 124.349 121.223 0.288 0.000 2.334 24 L HA 0.626 4.971 4.340 0.008 0.000 0.277 24 L C -0.844 176.331 176.870 0.509 0.000 1.075 24 L CA 0.054 55.091 54.840 0.327 0.000 0.804 24 L CB 1.705 43.850 42.059 0.144 0.000 1.174 24 L HN 0.692 nan 8.230 nan 0.000 0.438 25 A N 3.053 126.167 122.820 0.490 0.000 2.586 25 A HA 0.587 4.911 4.320 0.008 0.000 0.320 25 A C -0.174 177.484 177.584 0.123 0.000 1.281 25 A CA -0.181 52.013 52.037 0.262 0.000 0.775 25 A CB -0.106 18.912 19.000 0.031 0.000 1.122 25 A HN 0.773 nan 8.150 nan 0.000 0.470 26 T N -0.762 113.858 114.554 0.110 0.000 2.845 26 T HA 0.548 4.902 4.350 0.008 0.000 0.288 26 T C 0.102 174.816 174.700 0.024 0.000 0.980 26 T CA -0.461 61.670 62.100 0.052 0.000 1.071 26 T CB 0.750 69.623 68.868 0.008 0.000 0.941 26 T HN 1.325 nan 8.240 nan 0.000 0.487 27 C N 2.167 121.478 119.300 0.017 0.000 2.397 27 C HA 0.882 5.347 4.460 0.008 0.000 0.325 27 C C 0.592 175.616 174.990 0.057 0.000 1.201 27 C CA -0.549 58.470 59.018 0.002 0.000 1.377 27 C CB 0.393 28.114 27.740 -0.032 0.000 2.038 27 C HN 1.142 nan 8.230 nan 0.000 0.457 28 S N 2.897 118.626 115.700 0.049 0.000 2.589 28 S HA 0.557 5.031 4.470 0.008 0.000 0.272 28 S C 0.844 175.504 174.600 0.101 0.000 1.096 28 S CA 0.044 58.294 58.200 0.082 0.000 0.985 28 S CB 0.491 63.721 63.200 0.049 0.000 1.278 28 S HN 0.777 nan 8.310 nan 0.000 0.528 29 S N 1.292 117.054 115.700 0.103 0.000 2.458 29 S HA 0.039 4.513 4.470 0.008 0.000 0.223 29 S C 0.837 175.451 174.600 0.024 0.000 1.019 29 S CA 0.758 59.009 58.200 0.084 0.000 0.937 29 S CB -0.714 62.556 63.200 0.118 0.000 0.788 29 S HN 0.857 nan 8.310 nan 0.000 0.511 30 D N 1.669 122.091 120.400 0.037 0.000 2.379 30 D HA -0.004 4.640 4.640 0.008 0.000 0.243 30 D C 0.501 176.813 176.300 0.020 0.000 1.088 30 D CA 0.271 54.288 54.000 0.029 0.000 0.925 30 D CB -0.602 40.222 40.800 0.041 0.000 0.888 30 D HN 0.313 nan 8.370 nan 0.000 0.529 31 K N -1.976 118.428 120.400 0.006 0.000 3.547 31 K HA -0.205 4.120 4.320 0.008 0.000 0.309 31 K C 0.055 176.688 176.600 0.055 0.000 1.324 31 K CA 1.419 57.721 56.287 0.025 0.000 0.988 31 K CB -2.567 29.968 32.500 0.057 0.000 1.261 31 K HN 0.537 nan 8.250 nan 0.000 0.444 32 T N -0.556 114.008 114.554 0.016 0.000 2.882 32 T HA 0.675 5.030 4.350 0.008 0.000 0.287 32 T C 0.122 174.775 174.700 -0.078 0.000 0.992 32 T CA -0.864 61.222 62.100 -0.024 0.000 1.076 32 T CB 1.432 70.284 68.868 -0.028 0.000 0.961 32 T HN 0.180 nan 8.240 nan 0.000 0.490 33 I N 2.571 123.024 120.570 -0.196 0.000 2.354 33 I HA 0.316 4.491 4.170 0.008 0.000 0.286 33 I C 0.201 176.143 176.117 -0.292 0.000 1.007 33 I CA -0.655 60.474 61.300 -0.285 0.000 1.167 33 I CB 1.284 38.949 38.000 -0.557 0.000 1.320 33 I HN 0.541 nan 8.210 nan 0.000 0.458 34 K N 6.527 126.857 120.400 -0.117 0.000 2.253 34 K HA 0.508 4.832 4.320 0.008 0.000 0.277 34 K C -0.819 175.801 176.600 0.033 0.000 1.053 34 K CA -0.694 55.542 56.287 -0.084 0.000 0.892 34 K CB 1.430 33.970 32.500 0.067 0.000 1.102 34 K HN 0.330 nan 8.250 nan 0.000 0.469 35 I N 3.983 124.454 120.570 -0.165 0.000 2.365 35 I HA 0.276 4.451 4.170 0.008 0.000 0.291 35 I C -0.520 175.627 176.117 0.048 0.000 1.004 35 I CA -0.130 61.189 61.300 0.032 0.000 1.311 35 I CB 0.314 38.243 38.000 -0.117 0.000 1.401 35 I HN 0.378 nan 8.210 nan 0.000 0.491 36 F N 3.796 123.816 119.950 0.117 0.000 2.598 36 F HA 0.527 5.058 4.527 0.007 0.000 0.327 36 F C 0.519 176.407 175.800 0.148 0.000 1.057 36 F CA -0.891 57.181 58.000 0.120 0.000 0.957 36 F CB 1.134 40.206 39.000 0.121 0.000 1.278 36 F HN 0.230 nan 8.300 nan 0.000 0.484 37 E N 1.812 122.204 120.200 0.321 0.000 2.400 37 E HA 0.295 4.650 4.350 0.008 0.000 0.232 37 E C -0.739 175.975 176.600 0.190 0.000 0.988 37 E CA -0.326 56.198 56.400 0.207 0.000 0.823 37 E CB 1.012 30.798 29.700 0.143 0.000 1.246 37 E HN 0.282 nan 8.360 nan 0.000 0.441 38 V N 2.154 122.171 119.914 0.171 0.000 2.872 38 V HA 0.028 4.153 4.120 0.008 0.000 0.307 38 V C 0.556 176.662 176.094 0.020 0.000 1.072 38 V CA 0.530 62.882 62.300 0.087 0.000 1.148 38 V CB 0.349 32.189 31.823 0.029 0.000 0.954 38 V HN 0.508 nan 8.190 nan 0.000 0.490 39 E N 1.934 122.110 120.200 -0.040 0.000 2.670 39 E HA 0.400 4.754 4.350 0.008 0.000 0.349 39 E C 0.463 177.011 176.600 -0.086 0.000 0.918 39 E CA 0.159 56.534 56.400 -0.042 0.000 0.774 39 E CB 1.287 30.987 29.700 -0.000 0.000 1.409 39 E HN 0.976 nan 8.360 nan 0.000 0.397 40 G N 3.342 112.084 108.800 -0.096 0.000 2.692 40 G HA2 -0.408 3.557 3.960 0.008 0.000 0.339 40 G HA3 -0.408 3.557 3.960 0.008 0.000 0.339 40 G C 0.747 175.551 174.900 -0.159 0.000 1.226 40 G CA 0.911 45.951 45.100 -0.099 0.000 0.979 40 G HN 0.586 nan 8.290 nan 0.000 0.549 41 E N 1.529 121.669 120.200 -0.101 0.000 2.472 41 E HA 0.131 4.485 4.350 0.008 0.000 0.196 41 E C 1.061 177.648 176.600 -0.022 0.000 1.033 41 E CA 1.026 57.379 56.400 -0.078 0.000 0.886 41 E CB 0.358 30.053 29.700 -0.008 0.000 0.944 41 E HN 0.680 nan 8.360 nan 0.000 0.492 42 T N 0.696 115.240 114.554 -0.016 0.000 2.874 42 T HA 0.321 4.676 4.350 0.008 0.000 0.321 42 T C -0.486 174.316 174.700 0.170 0.000 1.075 42 T CA -0.966 61.206 62.100 0.121 0.000 0.966 42 T CB 0.064 68.985 68.868 0.088 0.000 1.001 42 T HN -0.039 nan 8.240 nan 0.000 0.476 43 H N 1.020 120.153 119.070 0.104 0.000 2.680 43 H HA 0.437 4.998 4.556 0.007 0.000 0.260 43 H C 0.147 175.677 175.328 0.336 0.000 1.328 43 H CA -1.411 54.746 56.048 0.181 0.000 1.269 43 H CB 0.166 29.976 29.762 0.080 0.000 1.446 43 H HN 0.614 nan 8.280 nan 0.000 0.527 44 K N 2.793 123.391 120.400 0.329 0.000 2.451 44 K HA 0.064 4.389 4.320 0.008 0.000 0.280 44 K C -0.259 176.399 176.600 0.095 0.000 1.020 44 K CA -0.685 55.717 56.287 0.193 0.000 1.008 44 K CB 0.523 33.092 32.500 0.114 0.000 0.917 44 K HN 0.384 nan 8.250 nan 0.000 0.478 45 L N 6.456 127.609 121.223 -0.117 0.000 2.418 45 L HA 0.070 4.414 4.340 0.008 0.000 0.274 45 L C 0.583 177.302 176.870 -0.252 0.000 1.135 45 L CA 0.721 55.255 54.840 -0.511 0.000 0.870 45 L CB 0.415 42.188 42.059 -0.476 0.000 1.154 45 L HN 0.808 nan 8.230 nan 0.000 0.462 46 I N 2.665 123.096 120.570 -0.232 0.000 4.312 46 I HA 0.207 4.382 4.170 0.008 0.000 0.324 46 I C -0.038 176.037 176.117 -0.069 0.000 1.298 46 I CA 0.177 61.435 61.300 -0.070 0.000 1.231 46 I CB 0.405 38.431 38.000 0.044 0.000 1.152 46 I HN 0.613 nan 8.210 nan 0.000 0.421 47 D N -0.420 119.879 120.400 -0.169 0.000 2.626 47 D HA 0.450 5.094 4.640 0.008 0.000 0.278 47 D C -0.997 175.156 176.300 -0.244 0.000 1.211 47 D CA 0.016 53.919 54.000 -0.163 0.000 0.903 47 D CB 2.902 43.588 40.800 -0.189 0.000 1.408 47 D HN -0.237 nan 8.370 nan 0.000 0.454 48 T N 0.723 115.153 114.554 -0.207 0.000 3.193 48 T HA 0.424 4.778 4.350 0.008 0.000 0.332 48 T C -0.918 173.675 174.700 -0.179 0.000 1.208 48 T CA -0.519 61.466 62.100 -0.192 0.000 1.080 48 T CB 0.905 69.703 68.868 -0.117 0.000 1.180 48 T HN 0.152 nan 8.240 nan 0.000 0.469 49 L N 3.059 124.131 121.223 -0.251 0.000 2.427 49 L HA 0.474 4.818 4.340 0.008 0.000 0.264 49 L C -0.114 176.753 176.870 -0.005 0.000 0.989 49 L CA -0.781 53.942 54.840 -0.194 0.000 0.865 49 L CB 1.588 43.178 42.059 -0.782 0.000 1.209 49 L HN 0.565 nan 8.230 nan 0.000 0.430 50 T N 1.425 116.066 114.554 0.145 0.000 2.799 50 T HA 0.588 4.943 4.350 0.008 0.000 0.286 50 T C 0.791 175.618 174.700 0.211 0.000 0.973 50 T CA -0.068 62.125 62.100 0.155 0.000 1.035 50 T CB 1.587 70.500 68.868 0.074 0.000 0.932 50 T HN 0.884 nan 8.240 nan 0.000 0.469 51 G N 1.964 110.864 108.800 0.167 0.000 4.731 51 G HA2 0.043 4.008 3.960 0.008 0.000 0.219 51 G HA3 0.043 4.008 3.960 0.008 0.000 0.219 51 G C -0.405 174.421 174.900 -0.123 0.000 0.668 51 G CA -0.367 44.729 45.100 -0.007 0.000 0.964 51 G HN 0.632 nan 8.290 nan 0.000 0.679 52 H N 0.685 119.812 119.070 0.096 0.000 2.492 52 H HA 0.397 4.957 4.556 0.007 0.000 0.345 52 H C -0.306 175.015 175.328 -0.012 0.000 1.136 52 H CA -0.247 55.822 56.048 0.034 0.000 1.202 52 H CB 1.986 31.767 29.762 0.030 0.000 1.524 52 H HN 0.228 nan 8.280 nan 0.000 0.506 53 E N 1.650 121.918 120.200 0.112 0.000 2.336 53 E HA 0.354 4.709 4.350 0.008 0.000 0.214 53 E C 0.256 176.864 176.600 0.013 0.000 1.144 53 E CA -0.497 55.922 56.400 0.032 0.000 1.294 53 E CB 0.656 30.349 29.700 -0.010 0.000 1.263 53 E HN 0.747 nan 8.360 nan 0.000 0.439 54 G N 1.062 109.869 108.800 0.012 0.000 2.356 54 G HA2 0.187 4.152 3.960 0.008 0.000 0.294 54 G HA3 0.187 4.152 3.960 0.008 0.000 0.294 54 G C -3.207 171.584 174.900 -0.183 0.000 1.423 54 G CA -1.163 43.947 45.100 0.015 0.000 0.806 54 G HN -0.204 nan 8.290 nan 0.000 0.527 55 P HA 0.284 nan 4.420 nan 0.000 0.268 55 P C 0.134 177.008 177.300 -0.709 0.000 1.204 55 P CA -0.252 62.576 63.100 -0.454 0.000 0.768 55 P CB 1.002 32.441 31.700 -0.435 0.000 0.842 56 V N 4.849 124.558 119.914 -0.342 0.000 2.405 56 V HA 0.028 4.153 4.120 0.008 0.000 0.264 56 V C 1.161 177.234 176.094 -0.034 0.000 1.048 56 V CA 0.199 62.308 62.300 -0.319 0.000 0.966 56 V CB -0.410 31.314 31.823 -0.165 0.000 1.015 56 V HN 0.765 nan 8.190 nan 0.000 0.477 57 W N 3.707 124.907 121.300 -0.168 0.000 2.378 57 W HA 0.069 4.733 4.660 0.007 0.000 0.313 57 W C 1.241 177.699 176.519 -0.101 0.000 1.197 57 W CA -0.202 57.019 57.345 -0.207 0.000 1.304 57 W CB 0.224 29.550 29.460 -0.222 0.000 1.148 57 W HN 0.432 nan 8.180 nan 0.000 0.494 58 R N -0.611 119.997 120.500 0.180 0.000 2.698 58 R HA 0.389 4.733 4.340 0.008 0.000 0.275 58 R C -0.908 175.436 176.300 0.074 0.000 1.001 58 R CA -0.617 55.554 56.100 0.119 0.000 0.896 58 R CB 2.492 32.862 30.300 0.116 0.000 1.218 58 R HN -0.263 nan 8.270 nan 0.000 0.462 59 V N -1.733 118.224 119.914 0.072 0.000 3.046 59 V HA 0.796 4.920 4.120 0.008 0.000 0.316 59 V C -0.896 175.276 176.094 0.130 0.000 1.104 59 V CA -0.756 61.565 62.300 0.035 0.000 1.006 59 V CB 2.162 33.946 31.823 -0.064 0.000 1.058 59 V HN 0.862 nan 8.190 nan 0.000 0.440 60 D N 0.526 121.026 120.400 0.166 0.000 2.301 60 D HA 0.317 4.961 4.640 0.008 0.000 0.187 60 D C -1.148 175.501 176.300 0.582 0.000 1.264 60 D CA -0.258 53.977 54.000 0.391 0.000 0.849 60 D CB 0.624 41.652 40.800 0.380 0.000 1.828 60 D HN 0.579 nan 8.370 nan 0.000 0.526 61 W N 2.943 124.457 121.300 0.357 0.000 2.034 61 W HA 0.638 5.303 4.660 0.008 0.000 0.357 61 W C 0.926 177.411 176.519 -0.057 0.000 1.326 61 W CA -0.298 57.185 57.345 0.230 0.000 1.318 61 W CB 0.276 29.822 29.460 0.143 0.000 1.193 61 W HN 0.457 nan 8.180 nan 0.000 0.620 62 A N -0.090 122.564 122.820 -0.277 0.000 2.313 62 A HA 0.444 4.769 4.320 0.008 0.000 0.323 62 A C -1.306 176.149 177.584 -0.216 0.000 1.133 62 A CA -0.885 50.609 52.037 -0.905 0.000 0.847 62 A CB 0.286 18.234 19.000 -1.753 0.000 1.308 62 A HN 0.680 nan 8.150 nan 0.000 0.475 63 H N 0.538 119.492 119.070 -0.193 0.000 3.070 63 H HA 0.193 4.753 4.556 0.008 0.000 0.313 63 H C -1.942 173.139 175.328 -0.411 0.000 0.997 63 H CA -0.671 55.194 56.048 -0.306 0.000 1.438 63 H CB 0.705 30.228 29.762 -0.398 0.000 1.455 63 H HN 0.234 nan 8.280 nan 0.000 0.575 64 P HA -0.180 nan 4.420 nan 0.000 0.231 64 P C 0.772 177.750 177.300 -0.537 0.000 1.154 64 P CA 1.233 64.017 63.100 -0.526 0.000 0.762 64 P CB 0.043 31.417 31.700 -0.542 0.000 0.790 65 K N -0.452 119.518 120.400 -0.717 0.000 2.555 65 K HA -0.022 4.303 4.320 0.008 0.000 0.193 65 K C -0.093 176.027 176.600 -0.800 0.000 1.032 65 K CA 0.551 56.410 56.287 -0.713 0.000 1.004 65 K CB -0.223 31.829 32.500 -0.748 0.000 0.804 65 K HN 0.168 nan 8.250 nan 0.000 0.496 66 F N 0.263 120.119 119.950 -0.157 0.000 2.623 66 F HA 0.287 4.819 4.527 0.009 0.000 0.361 66 F C 0.940 176.637 175.800 -0.172 0.000 1.469 66 F CA -0.492 57.409 58.000 -0.165 0.000 1.126 66 F CB 0.977 39.834 39.000 -0.238 0.000 1.221 66 F HN 0.143 nan 8.300 nan 0.000 0.536 67 G N 1.133 109.898 108.800 -0.058 0.000 2.591 67 G HA2 -0.289 3.676 3.960 0.008 0.000 0.298 67 G HA3 -0.289 3.676 3.960 0.008 0.000 0.298 67 G C 0.061 174.912 174.900 -0.081 0.000 1.195 67 G CA 0.374 45.426 45.100 -0.079 0.000 0.989 67 G HN 0.295 nan 8.290 nan 0.000 0.551 68 T N 1.280 115.793 114.554 -0.068 0.000 3.327 68 T HA 0.586 4.940 4.350 0.008 0.000 0.373 68 T C 0.111 174.814 174.700 0.007 0.000 1.589 68 T CA -0.136 61.968 62.100 0.007 0.000 1.497 68 T CB 0.087 68.917 68.868 -0.064 0.000 1.032 68 T HN 0.551 nan 8.240 nan 0.000 0.640 69 I N 3.006 123.609 120.570 0.055 0.000 2.392 69 I HA 0.538 4.713 4.170 0.008 0.000 0.295 69 I C -0.727 175.518 176.117 0.213 0.000 0.985 69 I CA -1.189 60.162 61.300 0.085 0.000 1.221 69 I CB 1.826 39.767 38.000 -0.098 0.000 1.366 69 I HN 0.254 nan 8.210 nan 0.000 0.467 70 L N 7.079 128.531 121.223 0.383 0.000 2.427 70 L HA 0.663 5.008 4.340 0.008 0.000 0.264 70 L C -0.475 176.682 176.870 0.479 0.000 0.989 70 L CA -0.460 54.558 54.840 0.296 0.000 0.865 70 L CB 1.173 43.130 42.059 -0.170 0.000 1.209 70 L HN 0.608 nan 8.230 nan 0.000 0.430 71 A N 3.587 126.788 122.820 0.635 0.000 2.310 71 A HA 0.669 4.994 4.320 0.008 0.000 0.300 71 A C 0.224 177.942 177.584 0.223 0.000 1.269 71 A CA 0.163 52.422 52.037 0.370 0.000 0.909 71 A CB -0.105 18.852 19.000 -0.072 0.000 1.144 71 A HN 0.941 nan 8.150 nan 0.000 0.540 72 S N 1.365 117.241 115.700 0.294 0.000 2.549 72 S HA 0.646 5.120 4.470 0.008 0.000 0.297 72 S C -0.113 174.609 174.600 0.202 0.000 1.115 72 S CA -0.403 57.921 58.200 0.207 0.000 1.059 72 S CB 0.903 64.212 63.200 0.181 0.000 1.046 72 S HN 1.474 nan 8.310 nan 0.000 0.506 73 C N 1.310 120.650 119.300 0.066 0.000 2.345 73 C HA 0.905 5.369 4.460 0.008 0.000 0.323 73 C C 0.340 175.207 174.990 -0.205 0.000 1.276 73 C CA -0.549 58.471 59.018 0.003 0.000 1.543 73 C CB 0.240 28.013 27.740 0.056 0.000 2.211 73 C HN 0.899 nan 8.230 nan 0.000 0.493 74 S N 0.664 116.123 115.700 -0.403 0.000 2.806 74 S HA 0.500 4.974 4.470 0.008 0.000 0.315 74 S C 0.159 174.400 174.600 -0.599 0.000 1.127 74 S CA -0.404 57.378 58.200 -0.697 0.000 0.918 74 S CB 0.920 63.447 63.200 -1.121 0.000 1.240 74 S HN 0.921 nan 8.310 nan 0.000 0.552 75 Y N 1.677 121.426 120.300 -0.919 0.000 2.439 75 Y HA 0.075 4.630 4.550 0.008 0.000 0.292 75 Y C 1.484 177.221 175.900 -0.272 0.000 1.130 75 Y CA 1.784 59.484 58.100 -0.667 0.000 1.254 75 Y CB -0.300 37.714 38.460 -0.744 0.000 1.000 75 Y HN 0.713 nan 8.280 nan 0.000 0.554 76 D N -0.680 119.507 120.400 -0.354 0.000 2.490 76 D HA 0.024 4.669 4.640 0.008 0.000 0.255 76 D C 1.753 177.927 176.300 -0.210 0.000 1.248 76 D CA 0.825 54.653 54.000 -0.286 0.000 0.887 76 D CB -1.024 39.719 40.800 -0.095 0.000 0.978 76 D HN 0.493 nan 8.370 nan 0.000 0.491 77 G N 0.512 109.176 108.800 -0.226 0.000 2.230 77 G HA2 -0.365 3.600 3.960 0.008 0.000 0.270 77 G HA3 -0.365 3.600 3.960 0.008 0.000 0.270 77 G C 0.215 175.091 174.900 -0.040 0.000 0.987 77 G CA 0.810 45.845 45.100 -0.107 0.000 0.664 77 G HN 0.522 nan 8.290 nan 0.000 0.539 78 K N -0.394 119.991 120.400 -0.025 0.000 2.207 78 K HA 0.627 4.952 4.320 0.008 0.000 0.255 78 K C -0.431 176.240 176.600 0.118 0.000 0.941 78 K CA -0.909 55.393 56.287 0.026 0.000 0.825 78 K CB 2.885 35.398 32.500 0.022 0.000 1.119 78 K HN -0.010 nan 8.250 nan 0.000 0.430 79 V N 4.357 124.345 119.914 0.122 0.000 2.347 79 V HA 0.302 4.427 4.120 0.008 0.000 0.280 79 V C -0.456 175.756 176.094 0.197 0.000 1.021 79 V CA -0.766 61.645 62.300 0.186 0.000 0.847 79 V CB 0.927 32.851 31.823 0.168 0.000 0.990 79 V HN 0.590 nan 8.190 nan 0.000 0.444 80 L N 5.976 127.375 121.223 0.294 0.000 2.280 80 L HA 0.525 4.869 4.340 0.008 0.000 0.287 80 L C -0.570 176.452 176.870 0.253 0.000 1.023 80 L CA -0.554 54.366 54.840 0.132 0.000 0.819 80 L CB 1.598 43.599 42.059 -0.097 0.000 1.212 80 L HN 0.465 nan 8.230 nan 0.000 0.420 81 I N 2.905 123.575 120.570 0.168 0.000 2.474 81 I HA 0.210 4.385 4.170 0.008 0.000 0.287 81 I C -0.266 175.982 176.117 0.219 0.000 1.048 81 I CA 0.304 61.806 61.300 0.338 0.000 1.383 81 I CB 0.608 38.842 38.000 0.390 0.000 1.412 81 I HN 0.375 nan 8.210 nan 0.000 0.531 82 W N 4.945 126.405 121.300 0.267 0.000 3.307 82 W HA 0.781 5.445 4.660 0.008 0.000 0.325 82 W C -0.422 176.300 176.519 0.339 0.000 1.255 82 W CA -0.893 56.658 57.345 0.344 0.000 1.006 82 W CB 0.616 30.325 29.460 0.415 0.000 1.608 82 W HN 0.276 nan 8.180 nan 0.000 0.620 83 K N 0.911 121.645 120.400 0.556 0.000 2.633 83 K HA 0.072 4.396 4.320 0.008 0.000 0.268 83 K C -1.612 174.575 176.600 -0.687 0.000 1.005 83 K CA -0.532 55.658 56.287 -0.162 0.000 0.976 83 K CB 1.269 33.751 32.500 -0.031 0.000 1.372 83 K HN 0.507 nan 8.250 nan 0.000 0.420 84 E N 2.681 122.044 120.200 -1.394 0.000 2.259 84 E HA 0.094 4.448 4.350 0.008 0.000 0.281 84 E C -1.175 175.123 176.600 -0.504 0.000 1.037 84 E CA -0.175 55.473 56.400 -1.254 0.000 0.854 84 E CB 1.049 30.021 29.700 -1.213 0.000 1.051 84 E HN 0.397 nan 8.360 nan 0.000 0.409 85 E N 4.105 124.122 120.200 -0.305 0.000 2.235 85 E HA 0.191 4.546 4.350 0.008 0.000 0.252 85 E C -1.150 175.390 176.600 -0.100 0.000 0.886 85 E CA -0.447 55.859 56.400 -0.156 0.000 0.767 85 E CB 0.372 30.016 29.700 -0.094 0.000 1.205 85 E HN 0.573 nan 8.360 nan 0.000 0.421 86 N N 3.581 122.228 118.700 -0.088 0.000 2.725 86 N HA -0.252 4.493 4.740 0.008 0.000 0.249 86 N C 0.650 176.139 175.510 -0.035 0.000 1.103 86 N CA 1.352 54.371 53.050 -0.052 0.000 0.707 86 N CB -1.353 37.114 38.487 -0.034 0.000 1.043 86 N HN 0.886 nan 8.380 nan 0.000 0.553 87 G N -1.080 107.692 108.800 -0.047 0.000 2.195 87 G HA2 -0.301 3.664 3.960 0.008 0.000 0.224 87 G HA3 -0.301 3.664 3.960 0.008 0.000 0.224 87 G C -0.028 174.893 174.900 0.035 0.000 0.990 87 G CA 0.290 45.389 45.100 -0.002 0.000 0.639 87 G HN 0.543 nan 8.290 nan 0.000 0.514 88 R N -0.938 119.568 120.500 0.009 0.000 2.538 88 R HA 0.472 4.816 4.340 0.008 0.000 0.292 88 R C -0.601 175.745 176.300 0.076 0.000 1.008 88 R CA -0.867 55.287 56.100 0.091 0.000 0.896 88 R CB 1.180 31.530 30.300 0.082 0.000 1.187 88 R HN 0.132 nan 8.270 nan 0.000 0.440 89 W N 1.634 122.984 121.300 0.083 0.000 2.079 89 W HA 0.227 4.892 4.660 0.007 0.000 0.354 89 W C 0.398 176.993 176.519 0.126 0.000 1.302 89 W CA 0.710 58.133 57.345 0.130 0.000 1.281 89 W CB 0.823 30.394 29.460 0.184 0.000 1.165 89 W HN 0.506 nan 8.180 nan 0.000 0.603 90 S N 0.239 116.169 115.700 0.383 0.000 2.616 90 S HA 0.198 4.673 4.470 0.008 0.000 0.276 90 S C -1.236 173.416 174.600 0.088 0.000 1.159 90 S CA -1.222 57.086 58.200 0.180 0.000 1.000 90 S CB 0.597 63.843 63.200 0.077 0.000 1.117 90 S HN 0.505 nan 8.310 nan 0.000 0.464 91 Q N 2.758 122.470 119.800 -0.147 0.000 2.282 91 Q HA 0.175 4.520 4.340 0.008 0.000 0.276 91 Q C 0.763 176.655 176.000 -0.181 0.000 1.198 91 Q CA 0.179 55.729 55.803 -0.422 0.000 0.943 91 Q CB -0.004 28.310 28.738 -0.707 0.000 1.275 91 Q HN 0.728 nan 8.270 nan 0.000 0.424 92 I N 1.063 121.596 120.570 -0.061 0.000 2.617 92 I HA -0.068 4.107 4.170 0.008 0.000 0.256 92 I C 0.811 176.939 176.117 0.018 0.000 1.167 92 I CA 0.466 61.772 61.300 0.011 0.000 1.469 92 I CB 0.264 38.313 38.000 0.083 0.000 1.098 92 I HN 0.612 nan 8.210 nan 0.000 0.436 93 A N -0.613 122.213 122.820 0.011 0.000 2.536 93 A HA 0.708 5.033 4.320 0.008 0.000 0.293 93 A C -1.542 176.034 177.584 -0.013 0.000 1.119 93 A CA -0.384 51.662 52.037 0.014 0.000 0.654 93 A CB 1.756 20.807 19.000 0.085 0.000 1.291 93 A HN -0.173 nan 8.150 nan 0.000 0.439 94 V N 0.315 120.222 119.914 -0.012 0.000 3.147 94 V HA 0.722 4.847 4.120 0.008 0.000 0.299 94 V C -1.882 174.242 176.094 0.049 0.000 1.302 94 V CA -0.296 62.005 62.300 0.000 0.000 1.015 94 V CB 2.246 34.028 31.823 -0.069 0.000 1.086 94 V HN 1.307 nan 8.190 nan 0.000 0.437 95 H N 4.854 123.893 119.070 -0.051 0.000 3.277 95 H HA 0.650 5.210 4.556 0.006 0.000 0.329 95 H C -0.840 174.445 175.328 -0.072 0.000 1.034 95 H CA 0.343 56.341 56.048 -0.083 0.000 1.530 95 H CB 1.735 31.442 29.762 -0.092 0.000 1.837 95 H HN 0.893 nan 8.280 nan 0.000 0.493 96 A N 5.084 127.624 122.820 -0.467 0.000 2.806 96 A HA 0.172 4.497 4.320 0.008 0.000 0.266 96 A C 0.906 178.214 177.584 -0.461 0.000 0.926 96 A CA 0.106 51.933 52.037 -0.349 0.000 1.068 96 A CB -0.554 18.355 19.000 -0.152 0.000 1.189 96 A HN 0.446 nan 8.150 nan 0.000 0.481 97 V N -1.188 118.235 119.914 -0.817 0.000 3.431 97 V HA 0.166 4.290 4.120 0.008 0.000 0.303 97 V C -0.076 175.699 176.094 -0.533 0.000 1.179 97 V CA 0.279 62.225 62.300 -0.590 0.000 1.284 97 V CB -1.825 29.675 31.823 -0.537 0.000 1.036 97 V HN 0.481 nan 8.190 nan 0.000 0.425 98 H N 0.691 119.667 119.070 -0.157 0.000 2.529 98 H HA 0.454 5.014 4.556 0.008 0.000 0.348 98 H C 0.684 175.965 175.328 -0.078 0.000 1.079 98 H CA 0.024 56.016 56.048 -0.093 0.000 1.198 98 H CB 2.165 31.883 29.762 -0.074 0.000 1.521 98 H HN 0.484 nan 8.280 nan 0.000 0.514 99 S N 1.166 116.910 115.700 0.074 0.000 2.859 99 S HA 0.543 5.017 4.470 0.008 0.000 0.245 99 S C 0.634 175.242 174.600 0.014 0.000 1.008 99 S CA 0.054 58.267 58.200 0.021 0.000 1.089 99 S CB -0.315 62.895 63.200 0.017 0.000 0.798 99 S HN 0.758 nan 8.310 nan 0.000 0.477 100 A N 0.530 123.359 122.820 0.014 0.000 2.457 100 A HA 0.723 5.047 4.320 0.008 0.000 0.305 100 A C -0.431 177.143 177.584 -0.017 0.000 1.110 100 A CA -0.572 51.465 52.037 -0.001 0.000 0.616 100 A CB -0.088 18.941 19.000 0.047 0.000 1.371 100 A HN 0.343 nan 8.150 nan 0.000 0.525 101 S N 0.088 115.802 115.700 0.022 0.000 2.498 101 S HA 0.409 4.883 4.470 0.008 0.000 0.281 101 S C -0.069 174.618 174.600 0.145 0.000 1.265 101 S CA -0.234 58.019 58.200 0.088 0.000 1.071 101 S CB -0.448 63.010 63.200 0.430 0.000 0.894 101 S HN 1.148 nan 8.310 nan 0.000 0.491 102 V N 7.480 127.448 119.914 0.091 0.000 2.488 102 V HA 0.175 4.299 4.120 0.008 0.000 0.277 102 V C 1.175 177.414 176.094 0.242 0.000 1.046 102 V CA -0.351 62.006 62.300 0.095 0.000 0.986 102 V CB 0.995 32.855 31.823 0.060 0.000 0.989 102 V HN 0.888 nan 8.190 nan 0.000 0.475 103 N N 2.454 121.255 118.700 0.169 0.000 2.324 103 N HA 0.026 4.770 4.740 0.008 0.000 0.192 103 N C 0.868 176.437 175.510 0.099 0.000 1.046 103 N CA 0.888 54.036 53.050 0.165 0.000 0.898 103 N CB 0.184 38.697 38.487 0.043 0.000 1.079 103 N HN 0.725 nan 8.380 nan 0.000 0.456 104 S N -0.157 115.563 115.700 0.033 0.000 2.718 104 S HA 0.634 5.109 4.470 0.008 0.000 0.300 104 S C -0.407 174.196 174.600 0.005 0.000 1.117 104 S CA -0.664 57.550 58.200 0.024 0.000 1.002 104 S CB 2.424 65.626 63.200 0.003 0.000 1.092 104 S HN 0.004 nan 8.310 nan 0.000 0.542 105 V N 1.276 121.198 119.914 0.013 0.000 2.735 105 V HA 0.456 4.580 4.120 0.008 0.000 0.276 105 V C -1.679 174.405 176.094 -0.017 0.000 1.083 105 V CA -0.091 62.187 62.300 -0.036 0.000 0.923 105 V CB 1.081 32.884 31.823 -0.034 0.000 1.053 105 V HN 1.071 nan 8.190 nan 0.000 0.471 106 Q N 5.372 125.181 119.800 0.016 0.000 2.292 106 Q HA 0.439 4.784 4.340 0.008 0.000 0.270 106 Q C -0.914 175.223 176.000 0.229 0.000 1.024 106 Q CA -0.642 55.264 55.803 0.171 0.000 0.768 106 Q CB 1.632 30.544 28.738 0.289 0.000 1.250 106 Q HN 0.765 nan 8.270 nan 0.000 0.447 107 W N 1.661 123.093 121.300 0.220 0.000 1.918 107 W HA 0.321 4.986 4.660 0.008 0.000 0.355 107 W C 0.610 177.016 176.519 -0.187 0.000 1.368 107 W CA 0.104 57.504 57.345 0.092 0.000 1.412 107 W CB 0.258 29.773 29.460 0.092 0.000 1.309 107 W HN 0.661 nan 8.180 nan 0.000 0.667 108 A N 0.544 123.243 122.820 -0.202 0.000 2.309 108 A HA 0.731 5.056 4.320 0.008 0.000 0.317 108 A C -2.538 174.788 177.584 -0.429 0.000 1.134 108 A CA -1.770 49.701 52.037 -0.943 0.000 0.866 108 A CB 0.048 18.250 19.000 -1.330 0.000 1.329 108 A HN 0.354 nan 8.150 nan 0.000 0.477 109 P HA 0.118 nan 4.420 nan 0.000 0.271 109 P C 0.296 177.312 177.300 -0.474 0.000 1.226 109 P CA 0.103 62.893 63.100 -0.517 0.000 0.765 109 P CB 0.227 31.444 31.700 -0.804 0.000 0.835 110 H N 2.245 121.132 119.070 -0.306 0.000 2.554 110 H HA -0.151 4.410 4.556 0.008 0.000 0.292 110 H C 0.128 175.392 175.328 -0.107 0.000 1.066 110 H CA 1.178 57.130 56.048 -0.159 0.000 1.206 110 H CB -0.402 29.040 29.762 -0.533 0.000 1.351 110 H HN 0.413 nan 8.280 nan 0.000 0.598 111 E N 0.078 119.937 120.200 -0.567 0.000 2.479 111 E HA 0.074 4.428 4.350 0.008 0.000 0.193 111 E C 0.960 177.598 176.600 0.065 0.000 1.049 111 E CA 0.127 56.344 56.400 -0.305 0.000 0.870 111 E CB -0.046 29.444 29.700 -0.349 0.000 0.944 111 E HN 0.714 nan 8.360 nan 0.000 0.492 112 Y N -0.743 119.490 120.300 -0.112 0.000 2.462 112 Y HA 0.279 4.835 4.550 0.010 0.000 0.261 112 Y C 1.393 177.271 175.900 -0.037 0.000 1.146 112 Y CA -0.379 57.669 58.100 -0.086 0.000 1.283 112 Y CB 0.765 39.118 38.460 -0.179 0.000 1.090 112 Y HN 0.141 nan 8.280 nan 0.000 0.526 113 G N 1.725 110.629 108.800 0.173 0.000 2.594 113 G HA2 -0.221 3.743 3.960 0.008 0.000 0.217 113 G HA3 -0.221 3.743 3.960 0.008 0.000 0.217 113 G C -2.424 172.443 174.900 -0.055 0.000 1.163 113 G CA -0.183 44.990 45.100 0.121 0.000 1.074 113 G HN 0.018 nan 8.290 nan 0.000 0.589 114 P HA 0.386 nan 4.420 nan 0.000 0.289 114 P C 0.877 178.166 177.300 -0.019 0.000 1.599 114 P CA -0.432 62.285 63.100 -0.638 0.000 1.239 114 P CB 0.044 31.152 31.700 -0.986 0.000 1.581 115 L N 0.129 121.405 121.223 0.089 0.000 2.510 115 L HA 0.004 4.348 4.340 0.008 0.000 0.300 115 L C 0.828 177.833 176.870 0.224 0.000 1.283 115 L CA 0.684 55.638 54.840 0.189 0.000 0.834 115 L CB -0.333 41.840 42.059 0.189 0.000 1.085 115 L HN 0.034 nan 8.230 nan 0.000 0.545 116 L N 1.147 122.463 121.223 0.156 0.000 2.403 116 L HA 0.694 5.038 4.340 0.008 0.000 0.253 116 L C -1.468 175.474 176.870 0.119 0.000 1.045 116 L CA -0.519 54.276 54.840 -0.076 0.000 0.845 116 L CB 2.060 43.889 42.059 -0.385 0.000 1.447 116 L HN 0.379 nan 8.230 nan 0.000 0.411 117 L N 2.360 123.602 121.223 0.032 0.000 2.491 117 L HA 0.704 5.048 4.340 0.008 0.000 0.267 117 L C -1.504 175.271 176.870 -0.157 0.000 0.971 117 L CA -0.167 54.615 54.840 -0.097 0.000 0.857 117 L CB 1.802 43.749 42.059 -0.186 0.000 1.226 117 L HN 0.341 nan 8.230 nan 0.000 0.408 118 V N 3.353 123.177 119.914 -0.150 0.000 2.581 118 V HA 0.922 5.047 4.120 0.008 0.000 0.303 118 V C -0.029 175.947 176.094 -0.198 0.000 1.041 118 V CA -0.389 61.858 62.300 -0.089 0.000 0.907 118 V CB 1.737 33.614 31.823 0.089 0.000 0.994 118 V HN 0.849 nan 8.190 nan 0.000 0.442 119 A N 2.838 125.542 122.820 -0.194 0.000 2.457 119 A HA 0.751 5.075 4.320 0.008 0.000 0.283 119 A C -0.376 177.083 177.584 -0.208 0.000 1.166 119 A CA -0.335 51.560 52.037 -0.237 0.000 0.740 119 A CB 1.547 20.449 19.000 -0.163 0.000 1.181 119 A HN 0.711 nan 8.150 nan 0.000 0.446 120 S N 0.884 116.369 115.700 -0.358 0.000 2.718 120 S HA 0.522 4.996 4.470 0.008 0.000 0.300 120 S C 1.358 175.897 174.600 -0.102 0.000 1.117 120 S CA 0.078 58.143 58.200 -0.225 0.000 1.002 120 S CB 1.409 64.399 63.200 -0.350 0.000 1.092 120 S HN 0.694 nan 8.310 nan 0.000 0.542 121 S N 1.485 117.189 115.700 0.007 0.000 2.442 121 S HA -0.096 4.379 4.470 0.008 0.000 0.236 121 S C 0.977 175.602 174.600 0.041 0.000 1.007 121 S CA 1.136 59.378 58.200 0.070 0.000 0.965 121 S CB -0.443 62.840 63.200 0.138 0.000 0.773 121 S HN 0.856 nan 8.310 nan 0.000 0.504 122 D N 1.382 121.787 120.400 0.009 0.000 2.494 122 D HA 0.110 4.755 4.640 0.008 0.000 0.249 122 D C 0.992 177.294 176.300 0.004 0.000 1.223 122 D CA 0.423 54.435 54.000 0.021 0.000 0.865 122 D CB -1.062 39.765 40.800 0.044 0.000 0.974 122 D HN 0.322 nan 8.370 nan 0.000 0.491 123 G N 0.762 109.557 108.800 -0.009 0.000 2.379 123 G HA2 -0.329 3.636 3.960 0.008 0.000 0.297 123 G HA3 -0.329 3.636 3.960 0.008 0.000 0.297 123 G C -0.012 174.861 174.900 -0.046 0.000 1.004 123 G CA 0.458 45.554 45.100 -0.007 0.000 0.921 123 G HN 0.489 nan 8.290 nan 0.000 0.511 124 K N -1.501 118.832 120.400 -0.111 0.000 2.395 124 K HA 0.776 5.100 4.320 0.008 0.000 0.247 124 K C -0.804 175.632 176.600 -0.273 0.000 0.973 124 K CA -0.997 55.212 56.287 -0.131 0.000 0.828 124 K CB 3.023 35.543 32.500 0.033 0.000 1.272 124 K HN 0.094 nan 8.250 nan 0.000 0.439 125 V N 1.644 121.417 119.914 -0.235 0.000 2.653 125 V HA 0.172 4.297 4.120 0.008 0.000 0.298 125 V C -0.732 175.225 176.094 -0.229 0.000 1.097 125 V CA -0.836 61.269 62.300 -0.325 0.000 0.908 125 V CB 1.685 33.190 31.823 -0.530 0.000 1.024 125 V HN 0.976 nan 8.190 nan 0.000 0.435 126 S N 3.522 119.181 115.700 -0.068 0.000 2.718 126 S HA 0.833 5.308 4.470 0.008 0.000 0.300 126 S C -0.516 174.005 174.600 -0.131 0.000 1.117 126 S CA -0.852 57.330 58.200 -0.030 0.000 1.002 126 S CB 2.238 65.522 63.200 0.141 0.000 1.092 126 S HN 0.504 nan 8.310 nan 0.000 0.542 127 V N 1.664 121.542 119.914 -0.061 0.000 2.320 127 V HA 0.245 4.370 4.120 0.008 0.000 0.257 127 V C -0.477 175.632 176.094 0.024 0.000 0.996 127 V CA -0.680 61.632 62.300 0.021 0.000 0.928 127 V CB 0.789 32.702 31.823 0.150 0.000 1.169 127 V HN 0.757 nan 8.190 nan 0.000 0.475 128 V N 3.261 123.133 119.914 -0.069 0.000 2.377 128 V HA 0.079 4.204 4.120 0.008 0.000 0.254 128 V C 0.774 176.913 176.094 0.076 0.000 1.060 128 V CA 0.430 62.633 62.300 -0.161 0.000 1.068 128 V CB 0.409 31.994 31.823 -0.397 0.000 1.113 128 V HN 0.857 nan 8.190 nan 0.000 0.484 129 E N 4.027 124.262 120.200 0.057 0.000 2.318 129 E HA 0.388 4.743 4.350 0.008 0.000 0.265 129 E C -1.261 175.446 176.600 0.177 0.000 1.069 129 E CA -0.706 55.814 56.400 0.199 0.000 0.893 129 E CB 0.883 30.643 29.700 0.099 0.000 1.076 129 E HN 0.427 nan 8.360 nan 0.000 0.414 130 F N 2.505 122.437 119.950 -0.031 0.000 2.375 130 F HA 0.339 4.872 4.527 0.010 0.000 0.361 130 F C 0.628 176.414 175.800 -0.023 0.000 1.117 130 F CA -0.788 57.197 58.000 -0.025 0.000 1.037 130 F CB 1.198 40.189 39.000 -0.016 0.000 1.192 130 F HN 0.298 nan 8.300 nan 0.000 0.452 131 K N 2.341 122.777 120.400 0.059 0.000 2.400 131 K HA 0.084 4.408 4.320 0.008 0.000 0.253 131 K C 1.168 177.805 176.600 0.061 0.000 1.076 131 K CA -0.370 55.943 56.287 0.043 0.000 0.887 131 K CB 0.514 33.014 32.500 0.000 0.000 1.168 131 K HN 0.601 nan 8.250 nan 0.000 0.505 132 E N 0.965 121.190 120.200 0.041 0.000 2.106 132 E HA -0.152 4.202 4.350 0.008 0.000 0.192 132 E C 1.171 177.795 176.600 0.041 0.000 0.984 132 E CA 0.929 57.355 56.400 0.043 0.000 0.806 132 E CB -0.155 29.564 29.700 0.031 0.000 0.750 132 E HN 0.377 nan 8.360 nan 0.000 0.458 133 N N 0.075 118.792 118.700 0.028 0.000 2.521 133 N HA -0.003 4.742 4.740 0.008 0.000 0.188 133 N C 1.141 176.672 175.510 0.036 0.000 1.146 133 N CA 0.988 54.052 53.050 0.023 0.000 0.893 133 N CB 0.763 39.253 38.487 0.006 0.000 0.975 133 N HN 0.382 nan 8.380 nan 0.000 0.451 134 G N 0.101 108.938 108.800 0.062 0.000 2.176 134 G HA2 -0.306 3.659 3.960 0.008 0.000 0.253 134 G HA3 -0.306 3.659 3.960 0.008 0.000 0.253 134 G C 0.378 175.310 174.900 0.054 0.000 0.979 134 G CA 0.689 45.859 45.100 0.117 0.000 0.641 134 G HN 0.528 nan 8.290 nan 0.000 0.530 135 T N -0.090 114.446 114.554 -0.031 0.000 2.899 135 T HA 0.556 4.910 4.350 0.008 0.000 0.295 135 T C 0.685 175.224 174.700 -0.268 0.000 1.033 135 T CA 0.588 62.614 62.100 -0.124 0.000 1.084 135 T CB 1.528 70.349 68.868 -0.078 0.000 0.979 135 T HN 1.259 nan 8.240 nan 0.000 0.532 136 T N -0.868 113.471 114.554 -0.359 0.000 2.889 136 T HA 0.458 4.812 4.350 0.008 0.000 0.291 136 T C 0.161 174.708 174.700 -0.254 0.000 0.995 136 T CA -0.837 60.981 62.100 -0.470 0.000 1.092 136 T CB 1.224 69.775 68.868 -0.528 0.000 0.954 136 T HN 0.718 nan 8.240 nan 0.000 0.506 137 S N 4.331 119.894 115.700 -0.229 0.000 2.130 137 S HA 0.384 4.859 4.470 0.008 0.000 0.165 137 S C -2.554 171.980 174.600 -0.111 0.000 1.677 137 S CA -1.337 56.791 58.200 -0.120 0.000 1.227 137 S CB -0.014 63.145 63.200 -0.067 0.000 1.115 137 S HN 0.735 nan 8.310 nan 0.000 0.452 138 P HA 0.300 nan 4.420 nan 0.000 0.271 138 P C -0.785 176.511 177.300 -0.007 0.000 1.216 138 P CA -0.376 62.662 63.100 -0.103 0.000 0.771 138 P CB 0.661 32.339 31.700 -0.037 0.000 0.864 139 I N 4.521 125.104 120.570 0.023 0.000 2.782 139 I HA 0.196 4.370 4.170 0.008 0.000 0.279 139 I C 0.295 176.462 176.117 0.083 0.000 1.247 139 I CA -0.460 60.885 61.300 0.074 0.000 1.062 139 I CB 0.274 38.346 38.000 0.121 0.000 1.421 139 I HN 0.166 nan 8.210 nan 0.000 0.558 140 I N 5.327 125.932 120.570 0.059 0.000 3.079 140 I HA 0.423 4.597 4.170 0.008 0.000 0.295 140 I C 0.293 176.428 176.117 0.029 0.000 1.094 140 I CA -0.357 60.968 61.300 0.042 0.000 1.295 140 I CB 0.453 38.492 38.000 0.064 0.000 1.443 140 I HN 0.327 nan 8.210 nan 0.000 0.607 141 I N -1.694 118.852 120.570 -0.040 0.000 2.743 141 I HA 0.413 4.588 4.170 0.008 0.000 0.292 141 I C -1.635 174.406 176.117 -0.126 0.000 1.343 141 I CA -0.984 60.275 61.300 -0.068 0.000 1.038 141 I CB 2.001 39.905 38.000 -0.161 0.000 1.311 141 I HN 0.252 nan 8.210 nan 0.000 0.426 142 D N 4.328 124.723 120.400 -0.008 0.000 2.383 142 D HA 0.377 5.021 4.640 0.008 0.000 0.252 142 D C 0.610 176.927 176.300 0.028 0.000 1.166 142 D CA 0.253 54.259 54.000 0.009 0.000 0.879 142 D CB 2.300 43.138 40.800 0.063 0.000 1.164 142 D HN 0.783 nan 8.370 nan 0.000 0.462 143 A N 3.354 126.130 122.820 -0.073 0.000 1.969 143 A HA 0.085 4.410 4.320 0.008 0.000 0.205 143 A C 0.196 177.607 177.584 -0.289 0.000 1.364 143 A CA 0.500 52.486 52.037 -0.084 0.000 0.756 143 A CB 0.121 18.943 19.000 -0.297 0.000 0.988 143 A HN 0.657 nan 8.150 nan 0.000 0.490 144 H N -2.333 116.770 119.070 0.055 0.000 2.782 144 H HA 0.555 5.117 4.556 0.010 0.000 0.347 144 H C 0.951 176.253 175.328 -0.043 0.000 1.038 144 H CA -0.280 55.766 56.048 -0.004 0.000 1.255 144 H CB 2.057 31.782 29.762 -0.062 0.000 1.623 144 H HN 0.308 nan 8.280 nan 0.000 0.525 145 A N 3.438 126.309 122.820 0.084 0.000 1.870 145 A HA -0.212 4.113 4.320 0.008 0.000 0.219 145 A C 1.531 179.108 177.584 -0.012 0.000 1.224 145 A CA 1.812 53.864 52.037 0.025 0.000 0.650 145 A CB -0.622 18.386 19.000 0.013 0.000 0.836 145 A HN 0.755 nan 8.150 nan 0.000 0.454 146 I N -0.408 120.110 120.570 -0.087 0.000 3.749 146 I HA 0.339 4.513 4.170 0.008 0.000 0.314 146 I C 0.958 176.961 176.117 -0.190 0.000 1.278 146 I CA 0.455 61.675 61.300 -0.133 0.000 1.158 146 I CB -1.332 36.537 38.000 -0.218 0.000 1.018 146 I HN 0.579 nan 8.210 nan 0.000 0.435 147 G N 0.609 109.342 108.800 -0.111 0.000 2.515 147 G HA2 -0.023 3.942 3.960 0.008 0.000 0.686 147 G HA3 -0.023 3.942 3.960 0.008 0.000 0.686 147 G C -1.107 173.740 174.900 -0.089 0.000 1.274 147 G CA -1.073 43.995 45.100 -0.053 0.000 0.874 147 G HN -0.099 nan 8.290 nan 0.000 0.631 148 V N 0.739 120.653 119.914 -0.001 0.000 2.531 148 V HA 0.452 4.576 4.120 0.008 0.000 0.301 148 V C 0.878 176.993 176.094 0.035 0.000 1.034 148 V CA -0.527 61.783 62.300 0.017 0.000 0.865 148 V CB 1.716 33.567 31.823 0.046 0.000 0.995 148 V HN 0.856 nan 8.190 nan 0.000 0.424 149 N N 1.765 120.487 118.700 0.037 0.000 2.392 149 N HA 0.128 4.872 4.740 0.008 0.000 0.177 149 N C 0.426 175.946 175.510 0.018 0.000 1.066 149 N CA 0.275 53.363 53.050 0.063 0.000 0.895 149 N CB 0.645 39.206 38.487 0.123 0.000 0.988 149 N HN 0.613 nan 8.380 nan 0.000 0.457 150 S N -0.781 114.926 115.700 0.012 0.000 2.627 150 S HA 0.682 5.156 4.470 0.008 0.000 0.268 150 S C -2.165 172.438 174.600 0.004 0.000 1.130 150 S CA -0.494 57.710 58.200 0.008 0.000 0.819 150 S CB 1.546 64.761 63.200 0.025 0.000 1.100 150 S HN 0.096 nan 8.310 nan 0.000 0.465 151 A N 1.889 124.702 122.820 -0.012 0.000 2.508 151 A HA 0.649 4.973 4.320 0.008 0.000 0.297 151 A C -0.808 176.758 177.584 -0.030 0.000 1.036 151 A CA -0.403 51.603 52.037 -0.052 0.000 0.957 151 A CB 1.074 19.924 19.000 -0.249 0.000 1.428 151 A HN 0.696 nan 8.150 nan 0.000 0.393 152 S N 0.842 116.606 115.700 0.108 0.000 2.593 152 S HA 0.711 5.186 4.470 0.008 0.000 0.297 152 S C -0.349 174.417 174.600 0.277 0.000 1.112 152 S CA -0.306 58.029 58.200 0.226 0.000 1.043 152 S CB 0.663 64.064 63.200 0.335 0.000 1.054 152 S HN 0.628 nan 8.310 nan 0.000 0.516 153 W N 1.108 122.565 121.300 0.263 0.000 2.030 153 W HA 0.612 5.275 4.660 0.006 0.000 0.371 153 W C 0.124 176.733 176.519 0.150 0.000 1.456 153 W CA -0.315 57.187 57.345 0.261 0.000 1.570 153 W CB 0.526 30.119 29.460 0.221 0.000 1.249 153 W HN 0.620 nan 8.180 nan 0.000 0.677 154 A N 2.666 125.672 122.820 0.310 0.000 2.353 154 A HA 0.504 4.828 4.320 0.008 0.000 0.299 154 A C -2.552 174.937 177.584 -0.159 0.000 1.089 154 A CA -1.557 50.227 52.037 -0.423 0.000 0.736 154 A CB 0.562 18.675 19.000 -1.479 0.000 1.195 154 A HN 0.318 nan 8.150 nan 0.000 0.447 155 P HA 0.477 nan 4.420 nan 0.000 0.271 155 P C -0.229 177.051 177.300 -0.034 0.000 1.216 155 P CA 0.266 63.333 63.100 -0.055 0.000 0.771 155 P CB 1.601 33.306 31.700 0.008 0.000 0.864 156 A N 2.601 125.436 122.820 0.026 0.000 2.567 156 A HA 0.880 5.204 4.320 0.008 0.000 0.289 156 A C -0.646 176.989 177.584 0.084 0.000 1.177 156 A CA -0.388 51.700 52.037 0.085 0.000 0.694 156 A CB 1.415 20.508 19.000 0.155 0.000 1.292 156 A HN 0.474 nan 8.150 nan 0.000 0.425 171 R N 1.214 121.789 120.500 0.126 0.000 2.543 171 R HA 0.785 5.130 4.340 0.008 0.000 0.268 171 R C -0.328 176.123 176.300 0.253 0.000 1.067 171 R CA -0.514 55.705 56.100 0.198 0.000 1.142 171 R CB 0.679 31.015 30.300 0.060 0.000 1.110 171 R HN 0.335 nan 8.270 nan 0.000 0.549 172 K N 0.456 121.024 120.400 0.280 0.000 2.579 172 K HA 0.430 4.754 4.320 0.008 0.000 0.284 172 K C -1.625 175.021 176.600 0.077 0.000 0.990 172 K CA -0.768 55.579 56.287 0.100 0.000 0.880 172 K CB 1.917 34.478 32.500 0.102 0.000 1.488 172 K HN 0.462 nan 8.250 nan 0.000 0.425 173 F N -2.135 117.868 119.950 0.088 0.000 2.678 173 F HA 0.629 5.159 4.527 0.005 0.000 0.308 173 F C -1.463 174.471 175.800 0.224 0.000 1.118 173 F CA -1.190 56.800 58.000 -0.015 0.000 0.959 173 F CB 0.453 39.069 39.000 -0.639 0.000 1.305 173 F HN 0.209 nan 8.300 nan 0.000 0.443 174 V N 1.586 121.852 119.914 0.587 0.000 2.713 174 V HA 0.900 5.024 4.120 0.008 0.000 0.307 174 V C -0.752 175.553 176.094 0.353 0.000 1.052 174 V CA 0.221 62.779 62.300 0.431 0.000 0.967 174 V CB 1.973 33.984 31.823 0.313 0.000 1.019 174 V HN 1.262 nan 8.190 nan 0.000 0.459 175 T N 2.330 117.075 114.554 0.317 0.000 2.937 175 T HA 0.659 5.013 4.350 0.008 0.000 0.297 175 T C -0.178 174.679 174.700 0.262 0.000 0.991 175 T CA -0.058 62.208 62.100 0.277 0.000 0.990 175 T CB 0.972 70.047 68.868 0.345 0.000 0.991 175 T HN 1.183 nan 8.240 nan 0.000 0.440 176 G N 1.375 110.245 108.800 0.116 0.000 2.320 176 G HA2 0.606 4.570 3.960 0.008 0.000 0.300 176 G HA3 0.606 4.570 3.960 0.008 0.000 0.300 176 G C 0.280 175.093 174.900 -0.145 0.000 1.126 176 G CA -0.471 44.622 45.100 -0.011 0.000 0.896 176 G HN 1.012 nan 8.290 nan 0.000 0.436 177 G N 0.276 108.771 108.800 -0.508 0.000 2.828 177 G HA2 0.564 4.529 3.960 0.008 0.000 0.244 177 G HA3 0.564 4.529 3.960 0.008 0.000 0.244 177 G C 0.763 175.328 174.900 -0.557 0.000 1.365 177 G CA 0.280 44.935 45.100 -0.743 0.000 1.041 177 G HN 0.983 nan 8.290 nan 0.000 0.560 178 A N -0.940 121.416 122.820 -0.772 0.000 2.167 178 A HA 0.220 4.545 4.320 0.008 0.000 0.208 178 A C 1.363 178.332 177.584 -1.026 0.000 1.198 178 A CA 1.190 52.363 52.037 -1.441 0.000 0.863 178 A CB 0.169 17.820 19.000 -2.248 0.000 0.904 178 A HN 0.548 nan 8.150 nan 0.000 0.484 179 D N -0.222 119.829 120.400 -0.582 0.000 2.370 179 D HA 0.003 4.648 4.640 0.008 0.000 0.230 179 D C -0.625 175.541 176.300 -0.223 0.000 1.143 179 D CA -0.182 53.626 54.000 -0.319 0.000 0.834 179 D CB -0.642 40.050 40.800 -0.180 0.000 0.944 179 D HN 0.132 nan 8.370 nan 0.000 0.504 180 N N 0.099 118.645 118.700 -0.257 0.000 2.740 180 N HA -0.168 4.577 4.740 0.008 0.000 0.248 180 N C -0.678 174.791 175.510 -0.069 0.000 1.062 180 N CA 0.459 53.448 53.050 -0.101 0.000 0.704 180 N CB -1.780 36.708 38.487 0.003 0.000 0.968 180 N HN 0.485 nan 8.380 nan 0.000 0.547 181 L N -0.979 120.136 121.223 -0.181 0.000 2.271 181 L HA 0.784 5.129 4.340 0.008 0.000 0.265 181 L C 0.276 177.079 176.870 -0.111 0.000 1.013 181 L CA -1.116 53.656 54.840 -0.113 0.000 0.820 181 L CB 1.891 43.949 42.059 -0.003 0.000 1.352 181 L HN -0.133 nan 8.230 nan 0.000 0.443 182 V N 1.121 120.973 119.914 -0.104 0.000 2.568 182 V HA 0.264 4.389 4.120 0.008 0.000 0.276 182 V C -0.578 175.406 176.094 -0.184 0.000 1.002 182 V CA -0.897 61.317 62.300 -0.143 0.000 0.879 182 V CB 1.252 32.869 31.823 -0.343 0.000 1.040 182 V HN 0.630 nan 8.190 nan 0.000 0.457 183 K N 4.202 124.632 120.400 0.050 0.000 2.098 183 K HA 0.682 5.007 4.320 0.008 0.000 0.261 183 K C -0.913 175.693 176.600 0.010 0.000 0.987 183 K CA -0.850 55.416 56.287 -0.035 0.000 0.916 183 K CB 1.950 34.472 32.500 0.036 0.000 1.039 183 K HN 0.335 nan 8.250 nan 0.000 0.455 184 I N 2.688 123.174 120.570 -0.140 0.000 2.466 184 I HA 0.199 4.374 4.170 0.008 0.000 0.279 184 I C -1.062 174.991 176.117 -0.107 0.000 1.033 184 I CA -0.690 60.623 61.300 0.021 0.000 1.123 184 I CB 0.355 38.404 38.000 0.082 0.000 1.237 184 I HN 0.527 nan 8.210 nan 0.000 0.460 185 W N 5.768 126.893 121.300 -0.292 0.000 2.375 185 W HA 0.556 5.218 4.660 0.003 0.000 0.336 185 W C 0.512 176.862 176.519 -0.282 0.000 1.160 185 W CA -0.552 56.561 57.345 -0.386 0.000 1.266 185 W CB 0.980 29.988 29.460 -0.754 0.000 1.195 185 W HN 0.277 nan 8.180 nan 0.000 0.599 186 K N 2.406 122.893 120.400 0.145 0.000 2.507 186 K HA 0.224 4.548 4.320 0.008 0.000 0.251 186 K C -1.229 175.423 176.600 0.087 0.000 0.943 186 K CA -0.984 55.385 56.287 0.137 0.000 0.794 186 K CB 1.237 33.779 32.500 0.070 0.000 1.188 186 K HN 0.430 nan 8.250 nan 0.000 0.428 187 Y N 3.425 123.580 120.300 -0.241 0.000 2.578 187 Y HA 0.154 4.707 4.550 0.004 0.000 0.339 187 Y C -0.661 175.083 175.900 -0.260 0.000 1.231 187 Y CA 0.482 58.215 58.100 -0.613 0.000 1.461 187 Y CB 0.593 38.582 38.460 -0.784 0.000 1.323 187 Y HN 0.611 nan 8.280 nan 0.000 0.590 188 N N 2.795 120.906 118.700 -0.981 0.000 2.425 188 N HA 0.132 4.877 4.740 0.008 0.000 0.289 188 N C -0.189 174.798 175.510 -0.871 0.000 1.074 188 N CA -0.226 52.378 53.050 -0.743 0.000 0.905 188 N CB 2.239 40.534 38.487 -0.320 0.000 1.586 188 N HN 0.736 nan 8.380 nan 0.000 0.490 189 S N 1.603 116.895 115.700 -0.681 0.000 2.368 189 S HA -0.130 4.344 4.470 0.008 0.000 0.225 189 S C 0.701 175.181 174.600 -0.199 0.000 1.030 189 S CA 1.319 59.290 58.200 -0.381 0.000 0.999 189 S CB -0.009 63.071 63.200 -0.200 0.000 0.844 189 S HN 0.601 nan 8.310 nan 0.000 0.459 190 D N 1.264 121.560 120.400 -0.172 0.000 2.309 190 D HA 0.060 4.705 4.640 0.008 0.000 0.212 190 D C 1.581 177.836 176.300 -0.076 0.000 0.968 190 D CA 1.005 54.946 54.000 -0.098 0.000 0.882 190 D CB -0.069 40.680 40.800 -0.085 0.000 0.918 190 D HN 0.447 nan 8.370 nan 0.000 0.503 191 A N -0.799 121.959 122.820 -0.103 0.000 2.259 191 A HA 0.068 4.392 4.320 0.008 0.000 0.213 191 A C 1.183 178.766 177.584 -0.002 0.000 1.209 191 A CA 0.014 52.026 52.037 -0.042 0.000 0.910 191 A CB 0.435 19.417 19.000 -0.029 0.000 0.946 191 A HN -0.086 nan 8.150 nan 0.000 0.497 192 Q N -1.164 118.618 119.800 -0.029 0.000 2.151 192 Q HA -0.206 4.138 4.340 0.008 0.000 0.161 192 Q C 0.314 176.442 176.000 0.214 0.000 0.610 192 Q CA 2.053 57.924 55.803 0.113 0.000 1.451 192 Q CB -2.197 26.597 28.738 0.093 0.000 1.538 192 Q HN 0.611 nan 8.270 nan 0.000 0.864 193 T N 0.172 114.822 114.554 0.161 0.000 2.812 193 T HA 0.502 4.857 4.350 0.008 0.000 0.282 193 T C -0.655 174.212 174.700 0.279 0.000 0.990 193 T CA -0.491 61.758 62.100 0.249 0.000 0.960 193 T CB 0.331 69.317 68.868 0.196 0.000 0.948 193 T HN 0.081 nan 8.240 nan 0.000 0.438 194 Y N 3.184 123.650 120.300 0.276 0.000 2.954 194 Y HA 0.019 4.573 4.550 0.006 0.000 0.351 194 Y C 0.813 176.899 175.900 0.311 0.000 1.282 194 Y CA 0.342 58.609 58.100 0.279 0.000 1.614 194 Y CB -0.123 38.485 38.460 0.247 0.000 1.183 194 Y HN 0.259 nan 8.280 nan 0.000 0.566 195 V N 6.333 126.409 119.914 0.271 0.000 2.406 195 V HA 0.078 4.203 4.120 0.008 0.000 0.272 195 V C -0.006 176.119 176.094 0.052 0.000 1.043 195 V CA -0.971 61.419 62.300 0.152 0.000 0.915 195 V CB 1.147 32.978 31.823 0.014 0.000 0.988 195 V HN 0.500 nan 8.190 nan 0.000 0.466 196 L N 4.716 125.827 121.223 -0.186 0.000 2.477 196 L HA 0.175 4.520 4.340 0.008 0.000 0.272 196 L C 0.993 177.634 176.870 -0.382 0.000 1.157 196 L CA 0.977 55.385 54.840 -0.720 0.000 0.889 196 L CB 0.303 41.635 42.059 -1.211 0.000 1.158 196 L HN 0.864 nan 8.230 nan 0.000 0.473 197 E N 1.663 121.675 120.200 -0.314 0.000 2.306 197 E HA 0.201 4.556 4.350 0.008 0.000 0.201 197 E C -0.351 176.165 176.600 -0.140 0.000 0.874 197 E CA 0.085 56.389 56.400 -0.161 0.000 0.972 197 E CB 0.637 30.301 29.700 -0.061 0.000 0.957 197 E HN 0.694 nan 8.360 nan 0.000 0.492 198 S N -0.217 115.390 115.700 -0.156 0.000 2.541 198 S HA 0.509 4.984 4.470 0.008 0.000 0.280 198 S C -1.048 173.425 174.600 -0.212 0.000 1.112 198 S CA -0.715 57.422 58.200 -0.105 0.000 0.925 198 S CB 2.177 65.427 63.200 0.082 0.000 1.067 198 S HN 0.046 nan 8.310 nan 0.000 0.479 199 T N 2.836 117.265 114.554 -0.208 0.000 2.900 199 T HA 0.680 5.035 4.350 0.008 0.000 0.295 199 T C -1.142 173.388 174.700 -0.283 0.000 1.044 199 T CA -0.568 61.383 62.100 -0.248 0.000 0.995 199 T CB 0.874 69.629 68.868 -0.189 0.000 1.072 199 T HN 0.405 nan 8.240 nan 0.000 0.473 200 L N 1.861 122.831 121.223 -0.421 0.000 2.401 200 L HA 0.619 4.963 4.340 0.008 0.000 0.266 200 L C -0.294 176.357 176.870 -0.365 0.000 0.991 200 L CA -0.924 53.590 54.840 -0.544 0.000 0.818 200 L CB 2.442 43.719 42.059 -1.302 0.000 1.321 200 L HN 0.539 nan 8.230 nan 0.000 0.413 201 E N 0.623 120.733 120.200 -0.149 0.000 2.212 201 E HA 0.646 5.000 4.350 0.008 0.000 0.268 201 E C 0.130 176.796 176.600 0.110 0.000 0.902 201 E CA -0.303 56.087 56.400 -0.017 0.000 0.779 201 E CB 2.369 32.063 29.700 -0.010 0.000 1.172 201 E HN 0.847 nan 8.360 nan 0.000 0.409 202 G N 2.195 111.024 108.800 0.048 0.000 4.449 202 G HA2 -0.030 3.935 3.960 0.008 0.000 0.195 202 G HA3 -0.030 3.935 3.960 0.008 0.000 0.195 202 G C -0.292 174.478 174.900 -0.217 0.000 0.806 202 G CA -0.362 44.710 45.100 -0.046 0.000 0.774 202 G HN 0.441 nan 8.290 nan 0.000 0.508 203 H N 0.732 119.848 119.070 0.078 0.000 2.573 203 H HA 0.552 5.112 4.556 0.007 0.000 0.351 203 H C 0.432 175.774 175.328 0.024 0.000 1.163 203 H CA 0.262 56.334 56.048 0.040 0.000 1.205 203 H CB 2.091 31.873 29.762 0.033 0.000 1.605 203 H HN 0.134 nan 8.280 nan 0.000 0.525 204 S N 0.374 116.172 115.700 0.164 0.000 2.575 204 S HA 0.164 4.639 4.470 0.008 0.000 0.237 204 S C 0.063 174.725 174.600 0.103 0.000 0.975 204 S CA -0.434 57.825 58.200 0.099 0.000 0.960 204 S CB 0.365 63.607 63.200 0.069 0.000 0.822 204 S HN 0.603 nan 8.310 nan 0.000 0.472 205 D N -0.293 120.181 120.400 0.122 0.000 2.685 205 D HA 0.165 4.809 4.640 0.008 0.000 0.236 205 D C -1.490 174.920 176.300 0.184 0.000 1.233 205 D CA -0.500 53.604 54.000 0.173 0.000 0.760 205 D CB 0.688 41.565 40.800 0.129 0.000 1.410 205 D HN 0.109 nan 8.370 nan 0.000 0.439 206 W N 1.834 123.106 121.300 -0.046 0.000 2.505 206 W HA -0.055 4.610 4.660 0.009 0.000 0.358 206 W C 0.833 177.284 176.519 -0.112 0.000 0.929 206 W CA 0.002 57.308 57.345 -0.066 0.000 0.983 206 W CB -0.629 28.807 29.460 -0.041 0.000 1.057 206 W HN 0.051 nan 8.180 nan 0.000 0.582 207 V N 6.903 126.795 119.914 -0.037 0.000 2.399 207 V HA -0.151 3.974 4.120 0.008 0.000 0.245 207 V C 1.973 178.035 176.094 -0.054 0.000 1.089 207 V CA -0.161 62.060 62.300 -0.132 0.000 1.196 207 V CB -0.343 31.412 31.823 -0.115 0.000 1.221 207 V HN 0.470 nan 8.190 nan 0.000 0.482 208 R N 2.189 122.673 120.500 -0.026 0.000 2.223 208 R HA -0.143 4.202 4.340 0.008 0.000 0.229 208 R C 0.723 177.036 176.300 0.022 0.000 1.105 208 R CA 1.665 57.794 56.100 0.049 0.000 0.880 208 R CB -0.173 30.169 30.300 0.070 0.000 0.853 208 R HN 0.720 nan 8.270 nan 0.000 0.429 209 D N -0.759 119.632 120.400 -0.015 0.000 2.457 209 D HA 0.379 5.024 4.640 0.008 0.000 0.240 209 D C -1.189 175.105 176.300 -0.011 0.000 1.041 209 D CA -0.564 53.434 54.000 -0.002 0.000 0.861 209 D CB 1.966 42.767 40.800 0.002 0.000 1.394 209 D HN -0.030 nan 8.370 nan 0.000 0.473 210 V N -0.516 119.419 119.914 0.036 0.000 2.789 210 V HA 1.026 5.151 4.120 0.008 0.000 0.311 210 V C -0.911 175.265 176.094 0.136 0.000 1.073 210 V CA -0.925 61.420 62.300 0.076 0.000 0.921 210 V CB 1.221 33.099 31.823 0.091 0.000 1.009 210 V HN 0.725 nan 8.190 nan 0.000 0.426 211 A N 3.752 126.688 122.820 0.192 0.000 2.486 211 A HA 0.765 5.090 4.320 0.008 0.000 0.300 211 A C -1.432 176.524 177.584 0.620 0.000 1.048 211 A CA -0.498 51.745 52.037 0.344 0.000 0.696 211 A CB 1.853 20.960 19.000 0.180 0.000 1.278 211 A HN 1.192 nan 8.150 nan 0.000 0.405 212 W N 1.751 123.341 121.300 0.483 0.000 2.516 212 W HA 0.653 5.318 4.660 0.007 0.000 0.343 212 W C -0.067 176.707 176.519 0.424 0.000 1.094 212 W CA -0.381 57.230 57.345 0.443 0.000 1.250 212 W CB 2.125 31.797 29.460 0.354 0.000 1.308 212 W HN 0.677 nan 8.180 nan 0.000 0.588 213 S N 4.473 120.475 115.700 0.503 0.000 2.525 213 S HA 0.429 4.903 4.470 0.008 0.000 0.290 213 S C -1.823 172.931 174.600 0.257 0.000 1.152 213 S CA -1.540 56.647 58.200 -0.022 0.000 1.072 213 S CB 1.485 64.110 63.200 -0.958 0.000 1.027 213 S HN 0.296 nan 8.310 nan 0.000 0.500 214 P HA 0.126 nan 4.420 nan 0.000 0.235 214 P C -0.448 176.926 177.300 0.123 0.000 1.725 214 P CA -0.034 63.170 63.100 0.173 0.000 0.894 214 P CB -0.578 31.227 31.700 0.175 0.000 1.704 215 T N -0.069 114.562 114.554 0.128 0.000 2.947 215 T HA 0.236 4.591 4.350 0.008 0.000 0.337 215 T C 0.356 175.155 174.700 0.165 0.000 1.139 215 T CA -0.407 61.758 62.100 0.110 0.000 0.992 215 T CB 0.009 68.903 68.868 0.043 0.000 1.043 215 T HN -0.202 nan 8.240 nan 0.000 0.498 216 V N 7.364 127.356 119.914 0.129 0.000 3.111 216 V HA 0.223 4.348 4.120 0.008 0.000 0.381 216 V C 0.887 177.049 176.094 0.114 0.000 1.387 216 V CA -0.084 62.291 62.300 0.126 0.000 1.550 216 V CB -1.261 30.618 31.823 0.093 0.000 1.305 216 V HN 0.694 nan 8.190 nan 0.000 0.494 217 L N -0.146 121.161 121.223 0.140 0.000 2.687 217 L HA 0.451 4.795 4.340 0.008 0.000 0.252 217 L C 1.621 178.566 176.870 0.126 0.000 1.115 217 L CA -0.359 54.555 54.840 0.124 0.000 0.893 217 L CB 1.447 43.585 42.059 0.133 0.000 1.670 217 L HN 0.174 nan 8.230 nan 0.000 0.531 218 L N 0.273 121.561 121.223 0.107 0.000 2.040 218 L HA -0.271 4.074 4.340 0.008 0.000 0.228 218 L C 1.633 178.532 176.870 0.048 0.000 1.092 218 L CA 2.177 57.060 54.840 0.072 0.000 0.805 218 L CB -0.736 41.361 42.059 0.065 0.000 0.905 218 L HN 0.693 nan 8.230 nan 0.000 0.443 219 R N -1.482 119.044 120.500 0.044 0.000 3.151 219 R HA 0.576 4.920 4.340 0.008 0.000 0.231 219 R C -0.824 175.445 176.300 -0.052 0.000 1.511 219 R CA -0.775 55.275 56.100 -0.083 0.000 1.047 219 R CB 1.216 31.362 30.300 -0.257 0.000 1.565 219 R HN -0.177 nan 8.270 nan 0.000 0.513 220 S N -0.143 115.447 115.700 -0.183 0.000 2.502 220 S HA 0.508 4.983 4.470 0.008 0.000 0.304 220 S C -1.612 172.890 174.600 -0.164 0.000 1.097 220 S CA -0.558 57.653 58.200 0.019 0.000 1.045 220 S CB 0.794 64.109 63.200 0.191 0.000 1.019 220 S HN 0.374 nan 8.310 nan 0.000 0.481 221 Y N 1.879 122.192 120.300 0.021 0.000 2.446 221 Y HA 0.714 5.269 4.550 0.008 0.000 0.338 221 Y C -0.116 175.766 175.900 -0.031 0.000 1.055 221 Y CA -1.221 56.872 58.100 -0.011 0.000 1.101 221 Y CB 1.056 39.370 38.460 -0.243 0.000 1.221 221 Y HN 0.384 nan 8.280 nan 0.000 0.460 222 L N 2.628 124.076 121.223 0.375 0.000 2.541 222 L HA 0.650 4.995 4.340 0.008 0.000 0.266 222 L C -0.876 176.283 176.870 0.481 0.000 0.966 222 L CA -1.020 54.077 54.840 0.428 0.000 0.871 222 L CB 1.860 43.928 42.059 0.014 0.000 1.232 222 L HN 0.769 nan 8.230 nan 0.000 0.408 223 A N 2.066 125.158 122.820 0.452 0.000 2.280 223 A HA 0.628 4.952 4.320 0.008 0.000 0.320 223 A C 0.235 177.801 177.584 -0.030 0.000 1.366 223 A CA -0.414 51.614 52.037 -0.016 0.000 0.938 223 A CB 0.561 19.226 19.000 -0.559 0.000 1.157 223 A HN 0.630 nan 8.150 nan 0.000 0.536 224 S N 2.482 118.234 115.700 0.087 0.000 2.423 224 S HA 0.521 4.995 4.470 0.008 0.000 0.317 224 S C -0.117 174.478 174.600 -0.008 0.000 1.065 224 S CA -0.599 57.676 58.200 0.126 0.000 1.111 224 S CB 0.756 64.192 63.200 0.392 0.000 0.968 224 S HN 0.469 nan 8.310 nan 0.000 0.474 225 V N 2.978 122.797 119.914 -0.160 0.000 2.953 225 V HA 0.672 4.796 4.120 0.008 0.000 0.304 225 V C 0.610 176.488 176.094 -0.360 0.000 1.073 225 V CA 0.046 62.184 62.300 -0.269 0.000 1.064 225 V CB 1.720 33.375 31.823 -0.280 0.000 1.047 225 V HN 1.035 nan 8.190 nan 0.000 0.478 226 S N 1.172 116.630 115.700 -0.404 0.000 2.840 226 S HA 0.374 4.849 4.470 0.008 0.000 0.307 226 S C 0.304 174.743 174.600 -0.268 0.000 1.180 226 S CA -0.282 57.681 58.200 -0.395 0.000 0.846 226 S CB 1.885 64.680 63.200 -0.674 0.000 1.233 226 S HN 0.687 nan 8.310 nan 0.000 0.548 227 Q N 0.754 120.454 119.800 -0.166 0.000 2.250 227 Q HA 0.061 4.405 4.340 0.008 0.000 0.200 227 Q C 0.947 176.873 176.000 -0.123 0.000 0.941 227 Q CA 1.849 57.560 55.803 -0.153 0.000 0.872 227 Q CB -0.130 28.592 28.738 -0.027 0.000 0.965 227 Q HN 0.757 nan 8.270 nan 0.000 0.480 228 D N -0.186 120.182 120.400 -0.055 0.000 2.379 228 D HA -0.136 4.508 4.640 0.008 0.000 0.243 228 D C -0.425 175.872 176.300 -0.005 0.000 1.088 228 D CA 0.207 54.202 54.000 -0.007 0.000 0.925 228 D CB -0.260 40.572 40.800 0.053 0.000 0.888 228 D HN 0.239 nan 8.370 nan 0.000 0.529 229 R N -0.543 119.923 120.500 -0.056 0.000 3.422 229 R HA -0.134 4.211 4.340 0.008 0.000 0.267 229 R C -0.334 176.079 176.300 0.187 0.000 1.074 229 R CA 1.112 57.222 56.100 0.017 0.000 0.718 229 R CB -2.703 27.629 30.300 0.052 0.000 1.157 229 R HN 0.559 nan 8.270 nan 0.000 0.440 230 T N -3.909 110.704 114.554 0.098 0.000 2.901 230 T HA 0.615 4.970 4.350 0.008 0.000 0.293 230 T C -0.415 174.329 174.700 0.073 0.000 1.084 230 T CA -0.751 61.452 62.100 0.172 0.000 1.008 230 T CB 2.647 71.607 68.868 0.152 0.000 1.170 230 T HN 0.253 nan 8.240 nan 0.000 0.509 231 C N 2.643 121.974 119.300 0.052 0.000 2.547 231 C HA 0.645 5.110 4.460 0.008 0.000 0.327 231 C C -0.512 174.397 174.990 -0.135 0.000 1.076 231 C CA -0.823 58.137 59.018 -0.097 0.000 1.390 231 C CB -1.763 25.799 27.740 -0.297 0.000 1.918 231 C HN 0.875 nan 8.230 nan 0.000 0.438 232 I N 6.144 126.662 120.570 -0.087 0.000 2.396 232 I HA 0.396 4.571 4.170 0.008 0.000 0.292 232 I C -0.056 175.747 176.117 -0.524 0.000 0.999 232 I CA -0.152 60.910 61.300 -0.397 0.000 1.310 232 I CB 1.310 38.942 38.000 -0.613 0.000 1.404 232 I HN 0.498 nan 8.210 nan 0.000 0.496 233 I N 5.518 125.741 120.570 -0.579 0.000 2.354 233 I HA 0.166 4.341 4.170 0.008 0.000 0.286 233 I C -1.044 174.844 176.117 -0.381 0.000 1.007 233 I CA -0.364 60.718 61.300 -0.363 0.000 1.167 233 I CB 0.770 38.625 38.000 -0.240 0.000 1.320 233 I HN 0.508 nan 8.210 nan 0.000 0.458 234 W N 5.624 126.969 121.300 0.075 0.000 2.318 234 W HA 0.290 4.956 4.660 0.010 0.000 0.362 234 W C 0.636 177.367 176.519 0.353 0.000 0.978 234 W CA -0.766 56.663 57.345 0.140 0.000 1.509 234 W CB 0.656 30.004 29.460 -0.187 0.000 1.437 234 W HN 0.370 nan 8.180 nan 0.000 0.361 235 T N 0.033 114.818 114.554 0.384 0.000 2.738 235 T HA 0.275 4.630 4.350 0.008 0.000 0.298 235 T C -0.377 174.356 174.700 0.055 0.000 0.962 235 T CA -0.772 61.412 62.100 0.141 0.000 0.972 235 T CB 1.290 70.170 68.868 0.020 0.000 0.928 235 T HN 0.427 nan 8.240 nan 0.000 0.474 236 Q N 3.488 123.180 119.800 -0.179 0.000 2.303 236 Q HA 0.183 4.528 4.340 0.008 0.000 0.257 236 Q C 0.281 176.066 176.000 -0.358 0.000 0.941 236 Q CA -0.816 54.675 55.803 -0.521 0.000 0.931 236 Q CB 0.900 28.773 28.738 -1.442 0.000 1.215 236 Q HN 0.735 nan 8.270 nan 0.000 0.437 237 D N 3.242 123.494 120.400 -0.248 0.000 2.205 237 D HA -0.210 4.435 4.640 0.008 0.000 0.190 237 D C 0.491 176.695 176.300 -0.160 0.000 1.002 237 D CA 1.868 55.769 54.000 -0.166 0.000 0.848 237 D CB 0.055 40.782 40.800 -0.120 0.000 0.975 237 D HN 0.730 nan 8.370 nan 0.000 0.449 238 N N -0.825 117.770 118.700 -0.176 0.000 3.587 238 N HA 0.028 4.773 4.740 0.008 0.000 0.339 238 N C 0.114 175.534 175.510 -0.149 0.000 1.636 238 N CA -0.544 52.431 53.050 -0.125 0.000 0.788 238 N CB 0.540 38.986 38.487 -0.068 0.000 2.205 238 N HN -0.124 nan 8.380 nan 0.000 0.600 239 E N -0.068 120.085 120.200 -0.077 0.000 2.510 239 E HA -0.077 4.277 4.350 0.008 0.000 0.202 239 E C 0.500 177.052 176.600 -0.080 0.000 1.072 239 E CA 0.977 57.343 56.400 -0.058 0.000 0.883 239 E CB 0.081 29.775 29.700 -0.009 0.000 0.818 239 E HN 0.437 nan 8.360 nan 0.000 0.548 240 Q N -0.371 119.363 119.800 -0.109 0.000 2.243 240 Q HA 0.157 4.502 4.340 0.008 0.000 0.167 240 Q C 0.950 176.871 176.000 -0.132 0.000 0.619 240 Q CA 0.043 55.788 55.803 -0.097 0.000 0.745 240 Q CB -0.196 28.504 28.738 -0.064 0.000 1.071 240 Q HN 0.177 nan 8.270 nan 0.000 0.502 241 G N 4.776 113.502 108.800 -0.123 0.000 2.093 241 G HA2 -0.004 3.961 3.960 0.008 0.000 0.257 241 G HA3 -0.004 3.961 3.960 0.008 0.000 0.257 241 G C -2.240 172.544 174.900 -0.195 0.000 1.004 241 G CA -0.495 44.532 45.100 -0.122 0.000 0.949 241 G HN 0.122 nan 8.290 nan 0.000 0.400 242 P HA -0.048 nan 4.420 nan 0.000 0.270 242 P C 0.277 177.489 177.300 -0.146 0.000 1.221 242 P CA -0.290 62.715 63.100 -0.157 0.000 0.788 242 P CB 0.607 32.316 31.700 0.015 0.000 0.904 243 W N 0.739 122.071 121.300 0.053 0.000 2.131 243 W HA 0.071 4.734 4.660 0.006 0.000 0.357 243 W C 0.928 177.542 176.519 0.158 0.000 1.312 243 W CA 0.299 57.722 57.345 0.129 0.000 1.334 243 W CB -0.423 29.188 29.460 0.251 0.000 1.238 243 W HN 0.183 nan 8.180 nan 0.000 0.626 244 K N 1.509 122.143 120.400 0.391 0.000 2.535 244 K HA 0.224 4.549 4.320 0.008 0.000 0.253 244 K C -0.538 176.108 176.600 0.076 0.000 0.953 244 K CA -1.136 55.270 56.287 0.198 0.000 0.863 244 K CB 1.744 34.307 32.500 0.104 0.000 1.111 244 K HN 0.241 nan 8.250 nan 0.000 0.431 245 K N 1.473 121.852 120.400 -0.035 0.000 2.401 245 K HA 0.115 4.440 4.320 0.008 0.000 0.278 245 K C -0.733 175.716 176.600 -0.252 0.000 1.018 245 K CA 0.626 56.678 56.287 -0.392 0.000 0.981 245 K CB 0.502 32.838 32.500 -0.273 0.000 0.933 245 K HN 0.486 nan 8.250 nan 0.000 0.477 246 T N 4.812 119.165 114.554 -0.335 0.000 3.365 246 T HA 0.159 4.514 4.350 0.008 0.000 0.290 246 T C -0.488 174.108 174.700 -0.175 0.000 0.941 246 T CA -0.667 61.346 62.100 -0.144 0.000 1.522 246 T CB -0.038 68.846 68.868 0.026 0.000 0.865 246 T HN 0.470 nan 8.240 nan 0.000 0.572 247 L N 3.333 124.446 121.223 -0.183 0.000 2.737 247 L HA -0.022 4.322 4.340 0.008 0.000 0.275 247 L C 1.917 178.714 176.870 -0.122 0.000 1.179 247 L CA -0.352 54.390 54.840 -0.163 0.000 0.970 247 L CB -0.009 41.977 42.059 -0.121 0.000 1.268 247 L HN 0.478 nan 8.230 nan 0.000 0.485 248 L N 4.477 125.592 121.223 -0.181 0.000 2.071 248 L HA -0.260 4.085 4.340 0.008 0.000 0.244 248 L C 1.257 178.054 176.870 -0.122 0.000 1.107 248 L CA 2.208 56.924 54.840 -0.206 0.000 0.838 248 L CB -0.229 41.564 42.059 -0.443 0.000 0.936 248 L HN 0.768 nan 8.230 nan 0.000 0.445 249 K N -0.916 119.345 120.400 -0.231 0.000 2.208 249 K HA 0.337 4.662 4.320 0.008 0.000 0.247 249 K C -0.088 176.414 176.600 -0.162 0.000 0.953 249 K CA -0.512 55.682 56.287 -0.155 0.000 0.837 249 K CB 1.177 33.554 32.500 -0.204 0.000 1.131 249 K HN 0.199 nan 8.250 nan 0.000 0.431 250 E N 1.013 121.150 120.200 -0.104 0.000 2.320 250 E HA 0.031 4.386 4.350 0.008 0.000 0.189 250 E C -0.833 175.698 176.600 -0.115 0.000 1.100 250 E CA 0.167 56.510 56.400 -0.094 0.000 1.009 250 E CB 0.221 29.889 29.700 -0.053 0.000 1.145 250 E HN 0.482 nan 8.360 nan 0.000 0.454 251 E N 0.533 120.619 120.200 -0.190 0.000 2.369 251 E HA 0.293 4.648 4.350 0.008 0.000 0.270 251 E C -0.780 175.642 176.600 -0.298 0.000 0.909 251 E CA -0.804 55.478 56.400 -0.196 0.000 0.775 251 E CB 1.879 31.471 29.700 -0.180 0.000 1.270 251 E HN -0.080 nan 8.360 nan 0.000 0.445 252 K N 1.197 121.481 120.400 -0.193 0.000 2.237 252 K HA 0.274 4.598 4.320 0.008 0.000 0.270 252 K C -0.685 175.795 176.600 -0.200 0.000 1.015 252 K CA -0.255 55.950 56.287 -0.136 0.000 0.949 252 K CB 0.454 32.929 32.500 -0.041 0.000 0.976 252 K HN 0.246 nan 8.250 nan 0.000 0.472 253 F N 3.198 123.097 119.950 -0.085 0.000 2.429 253 F HA 0.125 4.656 4.527 0.008 0.000 0.348 253 F C -0.948 174.808 175.800 -0.074 0.000 1.109 253 F CA -2.171 55.787 58.000 -0.072 0.000 1.232 253 F CB 0.293 39.232 39.000 -0.102 0.000 1.157 253 F HN 0.478 nan 8.300 nan 0.000 0.564 254 P HA -0.177 nan 4.420 nan 0.000 0.235 254 P C -0.573 176.733 177.300 0.010 0.000 1.166 254 P CA 1.294 64.415 63.100 0.035 0.000 0.760 254 P CB -0.020 31.701 31.700 0.036 0.000 0.815 255 D N -2.899 117.499 120.400 -0.004 0.000 2.842 255 D HA 0.076 4.720 4.640 0.008 0.000 0.248 255 D C -0.898 175.281 176.300 -0.201 0.000 1.140 255 D CA -0.580 53.370 54.000 -0.084 0.000 0.728 255 D CB 0.881 41.638 40.800 -0.073 0.000 1.595 255 D HN -0.372 nan 8.370 nan 0.000 0.450 256 V N 2.488 122.217 119.914 -0.308 0.000 2.902 256 V HA 0.003 4.128 4.120 0.008 0.000 0.297 256 V C 0.541 176.120 176.094 -0.859 0.000 1.230 256 V CA 0.566 62.545 62.300 -0.535 0.000 1.344 256 V CB -0.156 31.279 31.823 -0.646 0.000 0.889 256 V HN 0.388 nan 8.190 nan 0.000 0.515 257 L N 3.614 124.377 121.223 -0.766 0.000 2.343 257 L HA 0.359 4.704 4.340 0.008 0.000 0.275 257 L C 0.328 176.771 176.870 -0.712 0.000 1.056 257 L CA -0.152 54.237 54.840 -0.752 0.000 0.804 257 L CB 1.406 43.104 42.059 -0.600 0.000 1.203 257 L HN 0.743 nan 8.230 nan 0.000 0.440 258 W N 0.155 121.352 121.300 -0.172 0.000 3.653 258 W HA 0.253 4.917 4.660 0.007 0.000 0.226 258 W C 0.822 177.258 176.519 -0.138 0.000 0.999 258 W CA -0.558 56.704 57.345 -0.139 0.000 2.473 258 W CB 0.182 29.575 29.460 -0.111 0.000 1.228 258 W HN 0.243 nan 8.180 nan 0.000 0.616 259 R N 1.132 121.714 120.500 0.137 0.000 2.532 259 R HA 0.638 4.982 4.340 0.008 0.000 0.272 259 R C -0.734 175.514 176.300 -0.085 0.000 1.032 259 R CA -0.343 55.772 56.100 0.025 0.000 1.089 259 R CB 1.087 31.413 30.300 0.042 0.000 1.098 259 R HN 0.109 nan 8.270 nan 0.000 0.526 260 A N 0.902 123.655 122.820 -0.111 0.000 2.684 260 A HA 0.287 4.612 4.320 0.008 0.000 0.289 260 A C -0.818 176.617 177.584 -0.248 0.000 1.139 260 A CA -0.398 51.500 52.037 -0.232 0.000 0.793 260 A CB 1.130 19.961 19.000 -0.282 0.000 1.334 260 A HN 0.476 nan 8.150 nan 0.000 0.408 261 S N 1.450 117.020 115.700 -0.216 0.000 2.482 261 S HA 0.731 5.205 4.470 0.008 0.000 0.303 261 S C -0.684 173.835 174.600 -0.135 0.000 1.091 261 S CA -0.350 57.780 58.200 -0.117 0.000 1.057 261 S CB 0.512 63.723 63.200 0.019 0.000 1.031 261 S HN 0.548 nan 8.310 nan 0.000 0.485 262 W N 2.445 123.813 121.300 0.114 0.000 2.283 262 W HA 0.500 5.164 4.660 0.007 0.000 0.341 262 W C 0.843 177.429 176.519 0.111 0.000 1.206 262 W CA -0.698 56.718 57.345 0.117 0.000 1.294 262 W CB 0.947 30.500 29.460 0.155 0.000 1.154 262 W HN 0.716 nan 8.180 nan 0.000 0.613 263 S N 0.919 116.867 115.700 0.413 0.000 2.651 263 S HA 0.458 4.933 4.470 0.008 0.000 0.291 263 S C 0.346 175.071 174.600 0.209 0.000 1.141 263 S CA -0.763 57.582 58.200 0.242 0.000 1.027 263 S CB 1.083 64.394 63.200 0.184 0.000 1.043 263 S HN 0.546 nan 8.310 nan 0.000 0.530 264 L N 1.253 122.559 121.223 0.138 0.000 1.960 264 L HA 0.125 4.470 4.340 0.008 0.000 0.209 264 L C 1.744 178.661 176.870 0.078 0.000 1.090 264 L CA 0.865 55.767 54.840 0.104 0.000 0.759 264 L CB -0.670 41.425 42.059 0.061 0.000 0.892 264 L HN 0.736 nan 8.230 nan 0.000 0.436 265 S N -0.412 115.321 115.700 0.054 0.000 2.405 265 S HA 0.426 4.901 4.470 0.008 0.000 0.291 265 S C 0.506 175.137 174.600 0.051 0.000 1.137 265 S CA 0.354 58.577 58.200 0.040 0.000 1.061 265 S CB 0.077 63.288 63.200 0.019 0.000 1.001 265 S HN 0.618 nan 8.310 nan 0.000 0.507 266 G N 4.482 113.312 108.800 0.051 0.000 2.425 266 G HA2 -0.206 3.759 3.960 0.008 0.000 0.177 266 G HA3 -0.206 3.759 3.960 0.008 0.000 0.177 266 G C 0.351 175.298 174.900 0.078 0.000 0.999 266 G CA -0.022 45.114 45.100 0.060 0.000 0.723 266 G HN 0.928 nan 8.290 nan 0.000 0.491 267 N N -0.592 118.150 118.700 0.070 0.000 2.686 267 N HA -0.186 4.559 4.740 0.008 0.000 0.249 267 N C 0.425 176.110 175.510 0.292 0.000 1.082 267 N CA 1.081 54.155 53.050 0.041 0.000 0.725 267 N CB -0.935 37.441 38.487 -0.185 0.000 1.009 267 N HN 0.856 nan 8.380 nan 0.000 0.545 268 V N 0.078 120.197 119.914 0.341 0.000 2.953 268 V HA 0.422 4.547 4.120 0.008 0.000 0.304 268 V C 0.600 177.000 176.094 0.510 0.000 1.073 268 V CA -0.488 62.051 62.300 0.399 0.000 1.064 268 V CB 1.475 33.443 31.823 0.243 0.000 1.047 268 V HN 0.253 nan 8.190 nan 0.000 0.478 269 L N 2.865 124.308 121.223 0.368 0.000 2.362 269 L HA 0.856 5.200 4.340 0.008 0.000 0.275 269 L C -0.157 176.752 176.870 0.065 0.000 0.998 269 L CA -0.251 54.613 54.840 0.040 0.000 0.820 269 L CB 1.435 43.311 42.059 -0.305 0.000 1.270 269 L HN 0.757 nan 8.230 nan 0.000 0.415 270 A N 5.921 128.719 122.820 -0.037 0.000 2.318 270 A HA 0.796 5.121 4.320 0.008 0.000 0.324 270 A C -1.365 176.182 177.584 -0.062 0.000 1.170 270 A CA -0.501 51.546 52.037 0.017 0.000 0.810 270 A CB 0.801 19.815 19.000 0.023 0.000 1.198 270 A HN 0.695 nan 8.150 nan 0.000 0.484 271 L N 2.293 123.509 121.223 -0.011 0.000 2.342 271 L HA 0.318 4.662 4.340 0.008 0.000 0.276 271 L C 0.017 176.840 176.870 -0.078 0.000 0.997 271 L CA -0.409 54.361 54.840 -0.118 0.000 0.838 271 L CB 2.090 44.011 42.059 -0.231 0.000 1.224 271 L HN 0.669 nan 8.230 nan 0.000 0.416 272 S N 2.319 117.976 115.700 -0.072 0.000 3.869 272 S HA 0.226 4.700 4.470 0.008 0.000 0.241 272 S C 0.697 175.266 174.600 -0.051 0.000 1.363 272 S CA -0.526 57.669 58.200 -0.009 0.000 0.894 272 S CB 0.311 63.543 63.200 0.053 0.000 1.519 272 S HN 0.741 nan 8.310 nan 0.000 0.470 273 G N 0.998 109.720 108.800 -0.129 0.000 2.442 273 G HA2 0.419 4.383 3.960 0.008 0.000 0.249 273 G HA3 0.419 4.383 3.960 0.008 0.000 0.249 273 G C 0.837 175.644 174.900 -0.154 0.000 1.263 273 G CA -0.781 44.170 45.100 -0.250 0.000 0.846 273 G HN 0.629 nan 8.290 nan 0.000 0.555 274 G N 0.666 109.245 108.800 -0.369 0.000 3.337 274 G HA2 0.109 4.073 3.960 0.008 0.000 0.226 274 G HA3 0.109 4.073 3.960 0.008 0.000 0.226 274 G C 0.514 175.414 174.900 -0.001 0.000 1.295 274 G CA 0.370 45.413 45.100 -0.095 0.000 1.427 274 G HN 0.698 nan 8.290 nan 0.000 0.535 275 D N -1.059 119.338 120.400 -0.006 0.000 2.479 275 D HA 0.093 4.738 4.640 0.008 0.000 0.218 275 D C 0.684 177.004 176.300 0.034 0.000 1.177 275 D CA -0.665 53.346 54.000 0.019 0.000 0.830 275 D CB 0.214 41.028 40.800 0.023 0.000 1.014 275 D HN 0.166 nan 8.370 nan 0.000 0.503 276 N N -0.572 118.153 118.700 0.041 0.000 2.993 276 N HA -0.157 4.588 4.740 0.008 0.000 0.207 276 N C -0.370 175.158 175.510 0.030 0.000 0.916 276 N CA 1.275 54.345 53.050 0.034 0.000 1.033 276 N CB -0.735 37.767 38.487 0.025 0.000 1.028 276 N HN 0.339 nan 8.380 nan 0.000 0.565 277 K N -0.389 120.033 120.400 0.036 0.000 2.556 277 K HA 0.708 5.032 4.320 0.008 0.000 0.274 277 K C -1.727 174.898 176.600 0.042 0.000 0.966 277 K CA -0.661 55.647 56.287 0.035 0.000 0.865 277 K CB 1.721 34.242 32.500 0.034 0.000 1.444 277 K HN -0.131 nan 8.250 nan 0.000 0.433 278 V N 2.876 122.814 119.914 0.040 0.000 2.347 278 V HA 0.412 4.536 4.120 0.008 0.000 0.280 278 V C 0.089 176.227 176.094 0.073 0.000 1.021 278 V CA -0.525 61.804 62.300 0.048 0.000 0.847 278 V CB 0.789 32.633 31.823 0.035 0.000 0.990 278 V HN 0.942 nan 8.190 nan 0.000 0.444 279 T N 3.449 118.087 114.554 0.140 0.000 2.828 279 T HA 0.702 5.057 4.350 0.008 0.000 0.290 279 T C -0.478 174.328 174.700 0.176 0.000 1.019 279 T CA -0.523 61.696 62.100 0.198 0.000 1.031 279 T CB 0.984 70.204 68.868 0.587 0.000 1.001 279 T HN 0.383 nan 8.240 nan 0.000 0.531 280 L N 1.430 122.633 121.223 -0.034 0.000 2.441 280 L HA 0.486 4.831 4.340 0.008 0.000 0.270 280 L C -1.491 175.288 176.870 -0.152 0.000 0.973 280 L CA -0.789 54.069 54.840 0.030 0.000 0.842 280 L CB 1.555 43.615 42.059 0.001 0.000 1.239 280 L HN 0.743 nan 8.230 nan 0.000 0.406 281 W N 3.804 125.176 121.300 0.119 0.000 2.532 281 W HA 0.587 5.252 4.660 0.008 0.000 0.321 281 W C -0.284 176.464 176.519 0.382 0.000 1.037 281 W CA -0.779 56.699 57.345 0.222 0.000 1.220 281 W CB 1.498 31.081 29.460 0.206 0.000 1.361 281 W HN 0.261 nan 8.180 nan 0.000 0.468 282 K N 0.989 121.700 120.400 0.519 0.000 2.267 282 K HA 0.626 4.950 4.320 0.008 0.000 0.246 282 K C -0.725 176.034 176.600 0.265 0.000 0.954 282 K CA -1.019 55.531 56.287 0.438 0.000 0.824 282 K CB 2.667 35.279 32.500 0.186 0.000 1.167 282 K HN 0.489 nan 8.250 nan 0.000 0.431 283 E N 1.897 121.978 120.200 -0.198 0.000 2.283 283 E HA 0.065 4.420 4.350 0.008 0.000 0.278 283 E C -0.871 175.503 176.600 -0.376 0.000 1.027 283 E CA -0.586 55.306 56.400 -0.847 0.000 0.843 283 E CB 0.791 29.567 29.700 -1.539 0.000 1.062 283 E HN 0.713 nan 8.360 nan 0.000 0.401 284 N N 2.531 121.046 118.700 -0.308 0.000 2.671 284 N HA 0.161 4.906 4.740 0.008 0.000 0.303 284 N C 0.212 175.634 175.510 -0.147 0.000 1.277 284 N CA -0.617 52.337 53.050 -0.159 0.000 0.933 284 N CB 0.294 38.729 38.487 -0.088 0.000 1.190 284 N HN 0.354 nan 8.380 nan 0.000 0.600 285 L N -0.731 120.440 121.223 -0.086 0.000 2.549 285 L HA 0.060 4.405 4.340 0.008 0.000 0.229 285 L C 1.733 178.570 176.870 -0.056 0.000 1.158 285 L CA 1.102 55.904 54.840 -0.063 0.000 0.842 285 L CB -0.729 41.307 42.059 -0.039 0.000 0.952 285 L HN 0.621 nan 8.230 nan 0.000 0.452 286 E N -0.075 120.087 120.200 -0.064 0.000 2.481 286 E HA 0.039 4.394 4.350 0.008 0.000 0.195 286 E C 1.851 178.418 176.600 -0.055 0.000 1.047 286 E CA 0.723 57.096 56.400 -0.044 0.000 0.867 286 E CB 0.198 29.881 29.700 -0.028 0.000 0.858 286 E HN 0.451 nan 8.360 nan 0.000 0.513 287 G N 1.614 110.348 108.800 -0.110 0.000 2.267 287 G HA2 -0.323 3.641 3.960 0.008 0.000 0.257 287 G HA3 -0.323 3.641 3.960 0.008 0.000 0.257 287 G C 0.417 175.199 174.900 -0.196 0.000 0.998 287 G CA 0.756 45.783 45.100 -0.122 0.000 0.620 287 G HN 0.283 nan 8.290 nan 0.000 0.529 288 K N -0.540 119.776 120.400 -0.140 0.000 2.098 288 K HA 0.516 4.840 4.320 0.008 0.000 0.257 288 K C -0.372 176.121 176.600 -0.179 0.000 0.999 288 K CA -0.640 55.627 56.287 -0.033 0.000 0.924 288 K CB 0.732 33.273 32.500 0.068 0.000 1.028 288 K HN 0.204 nan 8.250 nan 0.000 0.466 289 W N 0.976 122.379 121.300 0.173 0.000 2.449 289 W HA 0.379 5.044 4.660 0.008 0.000 0.331 289 W C 0.080 176.798 176.519 0.331 0.000 1.119 289 W CA -0.372 57.128 57.345 0.258 0.000 1.240 289 W CB 0.846 30.491 29.460 0.309 0.000 1.251 289 W HN 0.519 nan 8.180 nan 0.000 0.576 290 E N 3.339 123.814 120.200 0.458 0.000 2.317 290 E HA 0.403 4.757 4.350 0.008 0.000 0.270 290 E C -2.467 174.144 176.600 0.017 0.000 0.885 290 E CA -2.642 53.905 56.400 0.244 0.000 0.760 290 E CB 2.478 32.234 29.700 0.094 0.000 1.227 290 E HN 0.008 nan 8.360 nan 0.000 0.434 291 P HA 0.196 nan 4.420 nan 0.000 0.276 291 P C -1.403 175.708 177.300 -0.315 0.000 1.230 291 P CA -0.091 62.589 63.100 -0.700 0.000 0.776 291 P CB 1.325 32.481 31.700 -0.906 0.000 0.888 292 A N 2.205 124.869 122.820 -0.259 0.000 2.454 292 A HA 0.940 5.265 4.320 0.008 0.000 0.302 292 A C -0.123 177.393 177.584 -0.114 0.000 1.079 292 A CA -0.250 51.712 52.037 -0.125 0.000 0.731 292 A CB 1.765 20.738 19.000 -0.044 0.000 1.299 292 A HN 0.815 nan 8.150 nan 0.000 0.413 293 G N 0.000 108.756 108.800 -0.073 0.000 5.446 293 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 293 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 293 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925