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_G 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 0.000 175.325 175.328 -0.005 0.000 0.993 8 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 8 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 9 N N 2.393 121.096 118.700 0.005 0.000 2.500 9 N HA 0.158 4.898 4.740 0.000 0.000 0.291 9 N C -0.560 174.948 175.510 -0.003 0.000 1.092 9 N CA -0.493 52.535 53.050 -0.038 0.000 0.890 9 N CB 2.169 40.619 38.487 -0.063 0.000 1.466 9 N HN 0.558 nan 8.380 nan 0.000 0.507 10 E N 1.629 121.833 120.200 0.007 0.000 2.474 10 E HA 0.304 4.654 4.350 0.000 0.000 0.195 10 E C -0.562 176.005 176.600 -0.056 0.000 1.039 10 E CA 0.291 56.688 56.400 -0.005 0.000 0.881 10 E CB 0.696 30.409 29.700 0.021 0.000 0.970 10 E HN 0.424 nan 8.360 nan 0.000 0.486 11 L N 1.208 122.369 121.223 -0.104 0.000 3.007 11 L HA 0.278 4.618 4.340 0.000 0.000 0.237 11 L C -1.349 175.333 176.870 -0.313 0.000 0.965 11 L CA -0.223 54.489 54.840 -0.214 0.000 1.116 11 L CB 0.768 42.691 42.059 -0.227 0.000 1.491 11 L HN -0.018 nan 8.230 nan 0.000 0.565 12 I N 2.328 122.743 120.570 -0.258 0.000 2.315 12 I HA 0.242 4.412 4.170 0.000 0.000 0.291 12 I C 1.259 177.231 176.117 -0.243 0.000 1.006 12 I CA -0.393 60.787 61.300 -0.200 0.000 1.265 12 I CB 1.127 39.064 38.000 -0.104 0.000 1.387 12 I HN 0.506 nan 8.210 nan 0.000 0.475 13 H N 2.966 122.044 119.070 0.013 0.000 2.502 13 H HA 0.144 4.700 4.556 -0.000 0.000 0.283 13 H C -0.120 175.202 175.328 -0.009 0.000 1.015 13 H CA 0.680 56.723 56.048 -0.008 0.000 1.298 13 H CB 0.320 30.134 29.762 0.087 0.000 1.411 13 H HN 0.537 nan 8.280 nan 0.000 0.556 14 D N -1.116 119.350 120.400 0.110 0.000 2.654 14 D HA 0.534 5.174 4.640 0.000 0.000 0.231 14 D C -1.388 174.949 176.300 0.060 0.000 1.239 14 D CA -0.466 53.583 54.000 0.083 0.000 0.790 14 D CB 1.909 42.775 40.800 0.110 0.000 1.480 14 D HN 0.152 nan 8.370 nan 0.000 0.442 15 A N 0.934 123.796 122.820 0.069 0.000 2.539 15 A HA 0.808 5.128 4.320 0.000 0.000 0.296 15 A C -1.530 176.138 177.584 0.141 0.000 1.073 15 A CA -0.496 51.589 52.037 0.080 0.000 0.700 15 A CB 1.652 20.671 19.000 0.032 0.000 1.296 15 A HN 0.363 nan 8.150 nan 0.000 0.405 16 V N 1.270 121.320 119.914 0.227 0.000 3.049 16 V HA 0.521 4.641 4.120 0.000 0.000 0.309 16 V C -0.864 175.430 176.094 0.333 0.000 1.148 16 V CA -0.483 62.006 62.300 0.315 0.000 0.990 16 V CB 2.086 34.171 31.823 0.436 0.000 1.039 16 V HN 0.812 nan 8.190 nan 0.000 0.430 17 L N 3.405 124.723 121.223 0.159 0.000 2.329 17 L HA 0.558 4.898 4.340 0.000 0.000 0.279 17 L C -0.462 176.248 176.870 -0.268 0.000 1.014 17 L CA -0.773 54.035 54.840 -0.053 0.000 0.814 17 L CB 1.838 43.876 42.059 -0.035 0.000 1.257 17 L HN 0.747 nan 8.230 nan 0.000 0.424 18 D N 1.069 121.092 120.400 -0.628 0.000 2.339 18 D HA -0.072 4.568 4.640 0.000 0.000 0.245 18 D C 0.905 177.088 176.300 -0.195 0.000 1.115 18 D CA -0.426 53.166 54.000 -0.680 0.000 0.917 18 D CB 1.075 41.250 40.800 -1.043 0.000 1.192 18 D HN 0.492 nan 8.370 nan 0.000 0.428 19 Y N 1.113 121.301 120.300 -0.186 0.000 2.181 19 Y HA -0.348 4.202 4.550 -0.000 0.000 0.279 19 Y C 0.882 176.759 175.900 -0.038 0.000 1.228 19 Y CA 1.930 59.973 58.100 -0.094 0.000 1.164 19 Y CB -0.212 38.205 38.460 -0.072 0.000 0.959 19 Y HN 0.430 nan 8.280 nan 0.000 0.521 20 Y N -0.752 119.467 120.300 -0.134 0.000 2.507 20 Y HA 0.354 4.904 4.550 0.000 0.000 0.254 20 Y C 1.497 177.299 175.900 -0.164 0.000 1.171 20 Y CA -0.494 57.518 58.100 -0.147 0.000 1.238 20 Y CB -0.043 38.369 38.460 -0.080 0.000 1.148 20 Y HN 0.073 nan 8.280 nan 0.000 0.525 21 G N 1.836 110.596 108.800 -0.066 0.000 2.369 21 G HA2 -0.383 3.577 3.960 0.000 0.000 0.286 21 G HA3 -0.383 3.577 3.960 0.000 0.000 0.286 21 G C 0.956 175.817 174.900 -0.065 0.000 0.938 21 G CA 1.213 46.252 45.100 -0.101 0.000 1.271 21 G HN 0.457 nan 8.290 nan 0.000 0.488 22 K N -0.681 119.671 120.400 -0.080 0.000 2.511 22 K HA 0.246 4.566 4.320 0.000 0.000 0.209 22 K C 1.023 177.615 176.600 -0.014 0.000 1.301 22 K CA 0.106 56.373 56.287 -0.033 0.000 0.967 22 K CB 0.608 33.098 32.500 -0.016 0.000 1.109 22 K HN 0.296 nan 8.250 nan 0.000 0.561 23 R N 1.345 121.790 120.500 -0.092 0.000 2.371 23 R HA 0.324 4.664 4.340 0.000 0.000 0.312 23 R C -1.617 174.739 176.300 0.094 0.000 0.980 23 R CA -0.807 55.306 56.100 0.022 0.000 0.867 23 R CB 1.010 31.294 30.300 -0.026 0.000 1.163 23 R HN 0.090 nan 8.270 nan 0.000 0.492 24 L N 2.951 124.342 121.223 0.279 0.000 2.334 24 L HA 0.628 4.968 4.340 0.000 0.000 0.277 24 L C -0.846 176.322 176.870 0.496 0.000 1.075 24 L CA 0.052 55.082 54.840 0.316 0.000 0.804 24 L CB 1.709 43.847 42.059 0.132 0.000 1.174 24 L HN 0.692 nan 8.230 nan 0.000 0.438 25 A N 3.047 126.153 122.820 0.477 0.000 2.586 25 A HA 0.587 4.907 4.320 0.000 0.000 0.320 25 A C -0.174 177.474 177.584 0.106 0.000 1.281 25 A CA -0.181 52.005 52.037 0.248 0.000 0.775 25 A CB -0.110 18.902 19.000 0.019 0.000 1.122 25 A HN 0.773 nan 8.150 nan 0.000 0.470 26 T N -0.764 113.844 114.554 0.089 0.000 2.845 26 T HA 0.548 4.898 4.350 0.000 0.000 0.288 26 T C 0.102 174.799 174.700 -0.006 0.000 0.980 26 T CA -0.461 61.655 62.100 0.027 0.000 1.071 26 T CB 0.752 69.606 68.868 -0.023 0.000 0.941 26 T HN 1.325 nan 8.240 nan 0.000 0.487 27 C N 2.158 121.451 119.300 -0.012 0.000 2.397 27 C HA 0.882 5.342 4.460 0.000 0.000 0.325 27 C C 0.591 175.594 174.990 0.022 0.000 1.201 27 C CA -0.550 58.454 59.018 -0.024 0.000 1.377 27 C CB 0.395 28.110 27.740 -0.041 0.000 2.038 27 C HN 1.142 nan 8.230 nan 0.000 0.457 28 S N 2.893 118.596 115.700 0.004 0.000 2.589 28 S HA 0.557 5.027 4.470 0.000 0.000 0.272 28 S C 0.843 175.507 174.600 0.106 0.000 1.096 28 S CA 0.045 58.253 58.200 0.013 0.000 0.985 28 S CB 0.493 63.663 63.200 -0.051 0.000 1.278 28 S HN 0.776 nan 8.310 nan 0.000 0.528 29 S N 1.293 117.048 115.700 0.092 0.000 2.458 29 S HA 0.039 4.509 4.470 0.000 0.000 0.223 29 S C 0.837 175.452 174.600 0.025 0.000 1.019 29 S CA 0.759 59.033 58.200 0.123 0.000 0.937 29 S CB -0.715 62.587 63.200 0.170 0.000 0.788 29 S HN 0.857 nan 8.310 nan 0.000 0.511 30 D N 1.670 122.076 120.400 0.010 0.000 2.379 30 D HA -0.005 4.635 4.640 0.000 0.000 0.243 30 D C 0.501 176.802 176.300 0.002 0.000 1.088 30 D CA 0.271 54.273 54.000 0.002 0.000 0.925 30 D CB -0.603 40.193 40.800 -0.007 0.000 0.888 30 D HN 0.313 nan 8.370 nan 0.000 0.529 31 K N -1.976 118.422 120.400 -0.004 0.000 3.547 31 K HA -0.205 4.115 4.320 0.000 0.000 0.309 31 K C 0.057 176.683 176.600 0.043 0.000 1.324 31 K CA 1.419 57.718 56.287 0.020 0.000 0.988 31 K CB -2.566 29.966 32.500 0.053 0.000 1.261 31 K HN 0.538 nan 8.250 nan 0.000 0.444 32 T N -0.555 113.995 114.554 -0.007 0.000 2.882 32 T HA 0.675 5.025 4.350 0.000 0.000 0.287 32 T C 0.122 174.757 174.700 -0.107 0.000 0.992 32 T CA -0.863 61.206 62.100 -0.052 0.000 1.076 32 T CB 1.432 70.259 68.868 -0.068 0.000 0.961 32 T HN 0.180 nan 8.240 nan 0.000 0.490 33 I N 2.565 123.003 120.570 -0.220 0.000 2.354 33 I HA 0.317 4.487 4.170 0.000 0.000 0.286 33 I C 0.198 176.124 176.117 -0.318 0.000 1.007 33 I CA -0.655 60.460 61.300 -0.308 0.000 1.167 33 I CB 1.291 38.948 38.000 -0.571 0.000 1.320 33 I HN 0.541 nan 8.210 nan 0.000 0.458 34 K N 6.528 126.838 120.400 -0.150 0.000 2.253 34 K HA 0.508 4.828 4.320 0.000 0.000 0.277 34 K C -0.820 175.784 176.600 0.007 0.000 1.053 34 K CA -0.695 55.521 56.287 -0.118 0.000 0.892 34 K CB 1.431 33.943 32.500 0.020 0.000 1.102 34 K HN 0.330 nan 8.250 nan 0.000 0.469 35 I N 3.983 124.441 120.570 -0.187 0.000 2.365 35 I HA 0.276 4.446 4.170 0.000 0.000 0.291 35 I C -0.519 175.617 176.117 0.032 0.000 1.004 35 I CA -0.129 61.181 61.300 0.016 0.000 1.311 35 I CB 0.312 38.234 38.000 -0.129 0.000 1.401 35 I HN 0.378 nan 8.210 nan 0.000 0.491 36 F N 3.799 123.811 119.950 0.103 0.000 2.598 36 F HA 0.526 5.053 4.527 0.000 0.000 0.327 36 F C 0.519 176.403 175.800 0.139 0.000 1.057 36 F CA -0.891 57.174 58.000 0.108 0.000 0.957 36 F CB 1.135 40.200 39.000 0.108 0.000 1.278 36 F HN 0.230 nan 8.300 nan 0.000 0.484 37 E N 1.815 122.203 120.200 0.313 0.000 2.400 37 E HA 0.295 4.645 4.350 0.000 0.000 0.232 37 E C -0.736 175.975 176.600 0.185 0.000 0.988 37 E CA -0.326 56.196 56.400 0.202 0.000 0.823 37 E CB 1.009 30.792 29.700 0.139 0.000 1.246 37 E HN 0.282 nan 8.360 nan 0.000 0.441 38 V N 2.149 122.162 119.914 0.165 0.000 2.872 38 V HA 0.028 4.148 4.120 0.000 0.000 0.307 38 V C 0.556 176.660 176.094 0.016 0.000 1.072 38 V CA 0.530 62.879 62.300 0.082 0.000 1.148 38 V CB 0.349 32.186 31.823 0.023 0.000 0.954 38 V HN 0.507 nan 8.190 nan 0.000 0.490 39 E N 1.926 122.099 120.200 -0.044 0.000 2.670 39 E HA 0.400 4.750 4.350 0.000 0.000 0.349 39 E C 0.463 177.010 176.600 -0.088 0.000 0.918 39 E CA 0.158 56.531 56.400 -0.045 0.000 0.774 39 E CB 1.287 30.986 29.700 -0.003 0.000 1.409 39 E HN 0.976 nan 8.360 nan 0.000 0.397 40 G N 3.343 112.084 108.800 -0.098 0.000 2.692 40 G HA2 -0.408 3.552 3.960 0.000 0.000 0.339 40 G HA3 -0.408 3.552 3.960 0.000 0.000 0.339 40 G C 0.748 175.551 174.900 -0.161 0.000 1.226 40 G CA 0.914 45.953 45.100 -0.101 0.000 0.979 40 G HN 0.586 nan 8.290 nan 0.000 0.549 41 E N 1.527 121.665 120.200 -0.102 0.000 2.472 41 E HA 0.131 4.481 4.350 0.000 0.000 0.196 41 E C 1.062 177.648 176.600 -0.023 0.000 1.033 41 E CA 1.026 57.379 56.400 -0.079 0.000 0.886 41 E CB 0.357 30.052 29.700 -0.008 0.000 0.944 41 E HN 0.679 nan 8.360 nan 0.000 0.492 42 T N 0.695 115.239 114.554 -0.018 0.000 2.874 42 T HA 0.321 4.671 4.350 0.000 0.000 0.321 42 T C -0.487 174.313 174.700 0.167 0.000 1.075 42 T CA -0.966 61.205 62.100 0.119 0.000 0.966 42 T CB 0.063 68.983 68.868 0.086 0.000 1.001 42 T HN -0.039 nan 8.240 nan 0.000 0.476 43 H N 1.018 120.148 119.070 0.100 0.000 2.680 43 H HA 0.437 4.993 4.556 0.000 0.000 0.260 43 H C 0.146 175.672 175.328 0.329 0.000 1.328 43 H CA -1.411 54.742 56.048 0.175 0.000 1.269 43 H CB 0.167 29.973 29.762 0.073 0.000 1.446 43 H HN 0.614 nan 8.280 nan 0.000 0.527 44 K N 2.796 123.389 120.400 0.323 0.000 2.451 44 K HA 0.064 4.384 4.320 0.000 0.000 0.280 44 K C -0.258 176.393 176.600 0.085 0.000 1.020 44 K CA -0.685 55.713 56.287 0.186 0.000 1.008 44 K CB 0.523 33.088 32.500 0.109 0.000 0.917 44 K HN 0.384 nan 8.250 nan 0.000 0.478 45 L N 6.454 127.599 121.223 -0.129 0.000 2.418 45 L HA 0.069 4.409 4.340 0.000 0.000 0.274 45 L C 0.583 177.294 176.870 -0.265 0.000 1.135 45 L CA 0.722 55.246 54.840 -0.528 0.000 0.870 45 L CB 0.414 42.175 42.059 -0.498 0.000 1.154 45 L HN 0.808 nan 8.230 nan 0.000 0.462 46 I N 2.665 123.088 120.570 -0.245 0.000 4.312 46 I HA 0.207 4.377 4.170 0.000 0.000 0.324 46 I C -0.039 176.030 176.117 -0.080 0.000 1.298 46 I CA 0.176 61.428 61.300 -0.080 0.000 1.231 46 I CB 0.405 38.427 38.000 0.037 0.000 1.152 46 I HN 0.613 nan 8.210 nan 0.000 0.421 47 D N -0.419 119.871 120.400 -0.183 0.000 2.626 47 D HA 0.449 5.089 4.640 0.000 0.000 0.278 47 D C -0.997 175.144 176.300 -0.265 0.000 1.211 47 D CA 0.016 53.909 54.000 -0.178 0.000 0.903 47 D CB 2.904 43.583 40.800 -0.201 0.000 1.408 47 D HN -0.237 nan 8.370 nan 0.000 0.454 48 T N 0.726 115.144 114.554 -0.227 0.000 3.193 48 T HA 0.423 4.773 4.350 0.000 0.000 0.332 48 T C -0.916 173.666 174.700 -0.197 0.000 1.208 48 T CA -0.518 61.452 62.100 -0.217 0.000 1.080 48 T CB 0.904 69.685 68.868 -0.146 0.000 1.180 48 T HN 0.152 nan 8.240 nan 0.000 0.469 49 L N 3.065 124.127 121.223 -0.269 0.000 2.388 49 L HA 0.473 4.813 4.340 0.000 0.000 0.267 49 L C -0.112 176.748 176.870 -0.017 0.000 0.995 49 L CA -0.780 53.935 54.840 -0.207 0.000 0.864 49 L CB 1.583 43.166 42.059 -0.794 0.000 1.216 49 L HN 0.564 nan 8.230 nan 0.000 0.430 50 T N 1.425 116.060 114.554 0.135 0.000 2.799 50 T HA 0.588 4.938 4.350 0.000 0.000 0.286 50 T C 0.791 175.615 174.700 0.206 0.000 0.973 50 T CA -0.069 62.119 62.100 0.147 0.000 1.035 50 T CB 1.587 70.495 68.868 0.066 0.000 0.932 50 T HN 0.883 nan 8.240 nan 0.000 0.469 51 G N 1.966 110.864 108.800 0.163 0.000 4.731 51 G HA2 0.043 4.003 3.960 0.000 0.000 0.219 51 G HA3 0.043 4.003 3.960 0.000 0.000 0.219 51 G C -0.406 174.419 174.900 -0.124 0.000 0.668 51 G CA -0.368 44.727 45.100 -0.008 0.000 0.964 51 G HN 0.632 nan 8.290 nan 0.000 0.679 52 H N 0.685 119.811 119.070 0.095 0.000 2.492 52 H HA 0.397 4.953 4.556 -0.000 0.000 0.345 52 H C -0.305 175.016 175.328 -0.011 0.000 1.136 52 H CA -0.247 55.822 56.048 0.035 0.000 1.202 52 H CB 1.987 31.768 29.762 0.032 0.000 1.524 52 H HN 0.229 nan 8.280 nan 0.000 0.506 53 E N 1.651 121.918 120.200 0.113 0.000 2.336 53 E HA 0.354 4.704 4.350 0.000 0.000 0.214 53 E C 0.256 176.865 176.600 0.014 0.000 1.144 53 E CA -0.497 55.922 56.400 0.033 0.000 1.294 53 E CB 0.656 30.350 29.700 -0.010 0.000 1.263 53 E HN 0.747 nan 8.360 nan 0.000 0.439 54 G N 1.063 109.871 108.800 0.013 0.000 2.356 54 G HA2 0.187 4.147 3.960 0.000 0.000 0.294 54 G HA3 0.187 4.147 3.960 0.000 0.000 0.294 54 G C -3.207 171.586 174.900 -0.178 0.000 1.423 54 G CA -1.163 43.947 45.100 0.016 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 0.136 177.027 177.300 -0.681 0.000 1.204 55 P CA -0.252 62.587 63.100 -0.434 0.000 0.768 55 P CB 1.001 32.446 31.700 -0.426 0.000 0.842 56 V N 4.849 124.580 119.914 -0.305 0.000 2.405 56 V HA 0.028 4.148 4.120 0.000 0.000 0.264 56 V C 1.162 177.271 176.094 0.026 0.000 1.048 56 V CA 0.201 62.330 62.300 -0.285 0.000 0.966 56 V CB -0.413 31.321 31.823 -0.149 0.000 1.015 56 V HN 0.764 nan 8.190 nan 0.000 0.477 57 W N 3.708 124.948 121.300 -0.100 0.000 2.378 57 W HA 0.069 4.729 4.660 0.000 0.000 0.313 57 W C 1.240 177.738 176.519 -0.034 0.000 1.197 57 W CA -0.203 57.087 57.345 -0.092 0.000 1.304 57 W CB 0.223 29.615 29.460 -0.114 0.000 1.148 57 W HN 0.433 nan 8.180 nan 0.000 0.494 58 R N -0.609 120.022 120.500 0.217 0.000 2.698 58 R HA 0.388 4.728 4.340 0.000 0.000 0.275 58 R C -0.907 175.443 176.300 0.083 0.000 1.001 58 R CA -0.616 55.566 56.100 0.137 0.000 0.896 58 R CB 2.491 32.869 30.300 0.131 0.000 1.218 58 R HN -0.263 nan 8.270 nan 0.000 0.462 59 V N -1.733 118.226 119.914 0.074 0.000 3.046 59 V HA 0.796 4.916 4.120 0.000 0.000 0.316 59 V C -0.893 175.277 176.094 0.127 0.000 1.104 59 V CA -0.756 61.564 62.300 0.034 0.000 1.006 59 V CB 2.161 33.942 31.823 -0.070 0.000 1.058 59 V HN 0.862 nan 8.190 nan 0.000 0.440 60 D N 0.521 121.019 120.400 0.162 0.000 2.301 60 D HA 0.316 4.956 4.640 0.000 0.000 0.187 60 D C -1.147 175.499 176.300 0.576 0.000 1.264 60 D CA -0.258 53.973 54.000 0.385 0.000 0.849 60 D CB 0.621 41.646 40.800 0.375 0.000 1.828 60 D HN 0.580 nan 8.370 nan 0.000 0.526 61 W N 2.944 124.451 121.300 0.346 0.000 2.034 61 W HA 0.637 5.297 4.660 0.000 0.000 0.357 61 W C 0.927 177.405 176.519 -0.068 0.000 1.326 61 W CA -0.296 57.183 57.345 0.222 0.000 1.318 61 W CB 0.275 29.816 29.460 0.135 0.000 1.193 61 W HN 0.457 nan 8.180 nan 0.000 0.620 62 A N -0.207 122.445 122.820 -0.280 0.000 2.313 62 A HA 0.426 4.746 4.320 0.000 0.000 0.323 62 A C -1.254 176.205 177.584 -0.209 0.000 1.133 62 A CA -0.919 50.575 52.037 -0.906 0.000 0.847 62 A CB 0.238 18.191 19.000 -1.745 0.000 1.308 62 A HN 0.729 nan 8.150 nan 0.000 0.475 63 H N 0.460 119.414 119.070 -0.194 0.000 3.070 63 H HA 0.152 4.708 4.556 -0.000 0.000 0.313 63 H C -1.808 173.272 175.328 -0.412 0.000 0.997 63 H CA -0.847 55.017 56.048 -0.306 0.000 1.438 63 H CB 0.712 30.236 29.762 -0.398 0.000 1.455 63 H HN 0.255 nan 8.280 nan 0.000 0.575 64 P HA -0.190 nan 4.420 nan 0.000 0.231 64 P C 0.750 177.894 177.300 -0.260 0.000 1.154 64 P CA 1.214 64.185 63.100 -0.215 0.000 0.762 64 P CB 0.021 31.560 31.700 -0.268 0.000 0.790 65 K N -0.449 119.703 120.400 -0.413 0.000 2.555 65 K HA -0.022 4.298 4.320 0.000 0.000 0.193 65 K C -0.093 176.005 176.600 -0.837 0.000 1.032 65 K CA 0.554 56.389 56.287 -0.753 0.000 1.004 65 K CB -0.223 31.524 32.500 -1.255 0.000 0.804 65 K HN 0.168 nan 8.250 nan 0.000 0.496 66 F N 0.266 120.130 119.950 -0.142 0.000 2.623 66 F HA 0.287 4.814 4.527 -0.000 0.000 0.361 66 F C 0.941 176.651 175.800 -0.150 0.000 1.469 66 F CA -0.492 57.411 58.000 -0.162 0.000 1.126 66 F CB 0.977 39.829 39.000 -0.246 0.000 1.221 66 F HN 0.143 nan 8.300 nan 0.000 0.536 67 G N 1.133 109.917 108.800 -0.027 0.000 2.591 67 G HA2 -0.289 3.671 3.960 0.000 0.000 0.298 67 G HA3 -0.289 3.671 3.960 0.000 0.000 0.298 67 G C 0.061 174.935 174.900 -0.043 0.000 1.195 67 G CA 0.375 45.446 45.100 -0.049 0.000 0.989 67 G HN 0.295 nan 8.290 nan 0.000 0.551 68 T N 1.278 115.807 114.554 -0.042 0.000 3.327 68 T HA 0.585 4.935 4.350 0.000 0.000 0.373 68 T C 0.110 174.823 174.700 0.022 0.000 1.589 68 T CA -0.137 61.981 62.100 0.030 0.000 1.497 68 T CB 0.089 68.930 68.868 -0.045 0.000 1.032 68 T HN 0.551 nan 8.240 nan 0.000 0.640 69 I N 3.008 123.620 120.570 0.070 0.000 2.392 69 I HA 0.538 4.708 4.170 0.000 0.000 0.295 69 I C -0.725 175.523 176.117 0.218 0.000 0.985 69 I CA -1.188 60.168 61.300 0.094 0.000 1.221 69 I CB 1.824 39.770 38.000 -0.091 0.000 1.366 69 I HN 0.255 nan 8.210 nan 0.000 0.467 70 L N 7.081 128.536 121.223 0.386 0.000 2.427 70 L HA 0.663 5.003 4.340 0.000 0.000 0.264 70 L C -0.474 176.683 176.870 0.479 0.000 0.989 70 L CA -0.459 54.559 54.840 0.297 0.000 0.865 70 L CB 1.174 43.130 42.059 -0.171 0.000 1.209 70 L HN 0.608 nan 8.230 nan 0.000 0.430 71 A N 3.587 126.789 122.820 0.636 0.000 2.310 71 A HA 0.669 4.989 4.320 0.000 0.000 0.300 71 A C 0.224 177.944 177.584 0.226 0.000 1.269 71 A CA 0.164 52.424 52.037 0.372 0.000 0.909 71 A CB -0.106 18.854 19.000 -0.066 0.000 1.144 71 A HN 0.941 nan 8.150 nan 0.000 0.540 72 S N 1.366 117.244 115.700 0.297 0.000 2.549 72 S HA 0.646 5.116 4.470 0.000 0.000 0.297 72 S C -0.113 174.613 174.600 0.209 0.000 1.115 72 S CA -0.403 57.923 58.200 0.211 0.000 1.059 72 S CB 0.903 64.213 63.200 0.184 0.000 1.046 72 S HN 1.473 nan 8.310 nan 0.000 0.506 73 C N 1.312 120.657 119.300 0.076 0.000 2.345 73 C HA 0.905 5.365 4.460 0.000 0.000 0.323 73 C C 0.343 175.220 174.990 -0.188 0.000 1.276 73 C CA -0.549 58.478 59.018 0.016 0.000 1.543 73 C CB 0.238 28.020 27.740 0.070 0.000 2.211 73 C HN 0.899 nan 8.230 nan 0.000 0.493 74 S N 0.663 116.130 115.700 -0.388 0.000 2.806 74 S HA 0.500 4.970 4.470 0.000 0.000 0.315 74 S C 0.159 174.408 174.600 -0.585 0.000 1.127 74 S CA -0.404 57.388 58.200 -0.680 0.000 0.918 74 S CB 0.918 63.453 63.200 -1.108 0.000 1.240 74 S HN 0.921 nan 8.310 nan 0.000 0.552 75 Y N 1.674 121.429 120.300 -0.907 0.000 2.439 75 Y HA 0.076 4.626 4.550 -0.000 0.000 0.292 75 Y C 1.484 177.222 175.900 -0.269 0.000 1.130 75 Y CA 1.780 59.483 58.100 -0.661 0.000 1.254 75 Y CB -0.299 37.713 38.460 -0.747 0.000 1.000 75 Y HN 0.712 nan 8.280 nan 0.000 0.554 76 D N -0.677 119.512 120.400 -0.352 0.000 2.490 76 D HA 0.024 4.664 4.640 0.000 0.000 0.255 76 D C 1.753 177.928 176.300 -0.208 0.000 1.248 76 D CA 0.826 54.655 54.000 -0.285 0.000 0.887 76 D CB -1.024 39.720 40.800 -0.093 0.000 0.978 76 D HN 0.493 nan 8.370 nan 0.000 0.491 77 G N 0.511 109.177 108.800 -0.224 0.000 2.230 77 G HA2 -0.365 3.595 3.960 0.000 0.000 0.270 77 G HA3 -0.365 3.595 3.960 0.000 0.000 0.270 77 G C 0.214 175.092 174.900 -0.037 0.000 0.987 77 G CA 0.809 45.846 45.100 -0.105 0.000 0.664 77 G HN 0.522 nan 8.290 nan 0.000 0.539 78 K N -0.394 119.993 120.400 -0.022 0.000 2.207 78 K HA 0.627 4.947 4.320 0.000 0.000 0.255 78 K C -0.431 176.243 176.600 0.122 0.000 0.941 78 K CA -0.909 55.395 56.287 0.029 0.000 0.825 78 K CB 2.885 35.400 32.500 0.024 0.000 1.119 78 K HN -0.010 nan 8.250 nan 0.000 0.430 79 V N 4.359 124.349 119.914 0.126 0.000 2.347 79 V HA 0.302 4.422 4.120 0.000 0.000 0.280 79 V C -0.455 175.759 176.094 0.199 0.000 1.021 79 V CA -0.766 61.648 62.300 0.190 0.000 0.847 79 V CB 0.926 32.852 31.823 0.172 0.000 0.990 79 V HN 0.590 nan 8.190 nan 0.000 0.444 80 L N 5.974 127.375 121.223 0.297 0.000 2.280 80 L HA 0.525 4.865 4.340 0.000 0.000 0.287 80 L C -0.570 176.452 176.870 0.254 0.000 1.023 80 L CA -0.554 54.367 54.840 0.134 0.000 0.819 80 L CB 1.599 43.601 42.059 -0.095 0.000 1.212 80 L HN 0.465 nan 8.230 nan 0.000 0.420 81 I N 2.902 123.573 120.570 0.168 0.000 2.474 81 I HA 0.212 4.382 4.170 0.000 0.000 0.287 81 I C -0.266 175.982 176.117 0.218 0.000 1.048 81 I CA 0.302 61.805 61.300 0.338 0.000 1.383 81 I CB 0.614 38.848 38.000 0.390 0.000 1.412 81 I HN 0.375 nan 8.210 nan 0.000 0.531 82 W N 4.940 126.401 121.300 0.268 0.000 3.307 82 W HA 0.781 5.441 4.660 -0.000 0.000 0.325 82 W C -0.423 176.300 176.519 0.340 0.000 1.255 82 W CA -0.891 56.660 57.345 0.344 0.000 1.006 82 W CB 0.614 30.323 29.460 0.415 0.000 1.608 82 W HN 0.276 nan 8.180 nan 0.000 0.620 83 K N 0.910 121.643 120.400 0.556 0.000 2.633 83 K HA 0.071 4.391 4.320 0.000 0.000 0.268 83 K C -1.613 174.576 176.600 -0.686 0.000 1.005 83 K CA -0.532 55.659 56.287 -0.160 0.000 0.976 83 K CB 1.264 33.748 32.500 -0.028 0.000 1.372 83 K HN 0.507 nan 8.250 nan 0.000 0.420 84 E N 2.681 122.048 120.200 -1.389 0.000 2.259 84 E HA 0.094 4.444 4.350 0.000 0.000 0.281 84 E C -1.175 175.126 176.600 -0.499 0.000 1.037 84 E CA -0.176 55.474 56.400 -1.250 0.000 0.854 84 E CB 1.049 30.026 29.700 -1.206 0.000 1.051 84 E HN 0.397 nan 8.360 nan 0.000 0.409 85 E N 4.102 124.120 120.200 -0.302 0.000 2.235 85 E HA 0.191 4.541 4.350 0.000 0.000 0.252 85 E C -1.150 175.392 176.600 -0.097 0.000 0.886 85 E CA -0.448 55.860 56.400 -0.153 0.000 0.767 85 E CB 0.374 30.019 29.700 -0.091 0.000 1.205 85 E HN 0.573 nan 8.360 nan 0.000 0.421 86 N N 3.581 122.230 118.700 -0.085 0.000 2.725 86 N HA -0.252 4.488 4.740 0.000 0.000 0.249 86 N C 0.651 176.141 175.510 -0.033 0.000 1.103 86 N CA 1.353 54.374 53.050 -0.049 0.000 0.707 86 N CB -1.353 37.115 38.487 -0.032 0.000 1.043 86 N HN 0.886 nan 8.380 nan 0.000 0.553 87 G N -1.082 107.691 108.800 -0.045 0.000 2.195 87 G HA2 -0.301 3.659 3.960 0.000 0.000 0.224 87 G HA3 -0.301 3.659 3.960 0.000 0.000 0.224 87 G C -0.028 174.894 174.900 0.036 0.000 0.990 87 G CA 0.290 45.390 45.100 0.000 0.000 0.639 87 G HN 0.544 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 0.471 4.811 4.340 0.000 0.000 0.292 88 R C -0.602 175.744 176.300 0.075 0.000 1.008 88 R CA -0.868 55.286 56.100 0.090 0.000 0.896 88 R CB 1.180 31.529 30.300 0.081 0.000 1.187 88 R HN 0.132 nan 8.270 nan 0.000 0.440 89 W N 1.637 122.986 121.300 0.082 0.000 2.079 89 W HA 0.227 4.887 4.660 -0.000 0.000 0.354 89 W C 0.399 176.993 176.519 0.125 0.000 1.302 89 W CA 0.710 58.132 57.345 0.129 0.000 1.281 89 W CB 0.823 30.393 29.460 0.182 0.000 1.165 89 W HN 0.506 nan 8.180 nan 0.000 0.603 90 S N 0.247 116.176 115.700 0.381 0.000 2.616 90 S HA 0.198 4.668 4.470 0.000 0.000 0.276 90 S C -1.235 173.417 174.600 0.087 0.000 1.159 90 S CA -1.222 57.086 58.200 0.179 0.000 1.000 90 S CB 0.597 63.843 63.200 0.076 0.000 1.117 90 S HN 0.505 nan 8.310 nan 0.000 0.464 91 Q N 2.761 122.472 119.800 -0.148 0.000 2.282 91 Q HA 0.175 4.515 4.340 0.000 0.000 0.276 91 Q C 0.763 176.655 176.000 -0.181 0.000 1.198 91 Q CA 0.180 55.729 55.803 -0.423 0.000 0.943 91 Q CB -0.003 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 1.062 121.595 120.570 -0.061 0.000 2.617 92 I HA -0.067 4.103 4.170 0.000 0.000 0.256 92 I C 0.811 176.939 176.117 0.018 0.000 1.167 92 I CA 0.465 61.771 61.300 0.010 0.000 1.469 92 I CB 0.264 38.314 38.000 0.083 0.000 1.098 92 I HN 0.611 nan 8.210 nan 0.000 0.436 93 A N -0.611 122.215 122.820 0.011 0.000 2.536 93 A HA 0.708 5.028 4.320 0.000 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 1.759 20.809 19.000 0.085 0.000 1.291 93 A HN -0.173 nan 8.150 nan 0.000 0.439 94 V N 0.315 120.221 119.914 -0.012 0.000 3.147 94 V HA 0.722 4.842 4.120 0.000 0.000 0.299 94 V C -1.882 174.242 176.094 0.050 0.000 1.302 94 V CA -0.296 62.005 62.300 0.001 0.000 1.015 94 V CB 2.246 34.028 31.823 -0.068 0.000 1.086 94 V HN 1.308 nan 8.190 nan 0.000 0.437 95 H N 4.853 123.892 119.070 -0.050 0.000 3.277 95 H HA 0.650 5.207 4.556 0.000 0.000 0.329 95 H C -0.843 174.443 175.328 -0.071 0.000 1.034 95 H CA 0.342 56.341 56.048 -0.082 0.000 1.530 95 H CB 1.735 31.443 29.762 -0.091 0.000 1.837 95 H HN 0.893 nan 8.280 nan 0.000 0.493 96 A N 5.087 127.628 122.820 -0.465 0.000 2.806 96 A HA 0.173 4.493 4.320 0.000 0.000 0.266 96 A C 0.906 178.214 177.584 -0.460 0.000 0.926 96 A CA 0.106 51.934 52.037 -0.348 0.000 1.068 96 A CB -0.555 18.355 19.000 -0.150 0.000 1.189 96 A HN 0.447 nan 8.150 nan 0.000 0.481 97 V N -1.188 118.236 119.914 -0.817 0.000 3.431 97 V HA 0.166 4.286 4.120 0.000 0.000 0.303 97 V C -0.075 175.700 176.094 -0.532 0.000 1.179 97 V CA 0.280 62.226 62.300 -0.589 0.000 1.284 97 V CB -1.826 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 0.689 119.665 119.070 -0.156 0.000 2.529 98 H HA 0.454 5.010 4.556 -0.000 0.000 0.348 98 H C 0.684 175.965 175.328 -0.077 0.000 1.079 98 H CA 0.024 56.017 56.048 -0.091 0.000 1.198 98 H CB 2.165 31.884 29.762 -0.072 0.000 1.521 98 H HN 0.483 nan 8.280 nan 0.000 0.514 99 S N 1.162 116.906 115.700 0.075 0.000 2.859 99 S HA 0.543 5.013 4.470 0.000 0.000 0.245 99 S C 0.634 175.242 174.600 0.014 0.000 1.008 99 S CA 0.054 58.266 58.200 0.021 0.000 1.089 99 S CB -0.314 62.896 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 5.043 4.320 0.000 0.000 0.305 100 A C -0.431 177.143 177.584 -0.016 0.000 1.110 100 A CA -0.573 51.463 52.037 -0.001 0.000 0.616 100 A CB -0.087 18.941 19.000 0.046 0.000 1.371 100 A HN 0.342 nan 8.150 nan 0.000 0.525 101 S N 0.087 115.800 115.700 0.022 0.000 2.498 101 S HA 0.409 4.879 4.470 0.000 0.000 0.281 101 S C -0.070 174.620 174.600 0.150 0.000 1.265 101 S CA -0.233 58.021 58.200 0.090 0.000 1.071 101 S CB -0.449 63.009 63.200 0.429 0.000 0.894 101 S HN 1.147 nan 8.310 nan 0.000 0.491 102 V N 7.475 127.448 119.914 0.099 0.000 2.488 102 V HA 0.176 4.296 4.120 0.000 0.000 0.277 102 V C 1.173 177.422 176.094 0.259 0.000 1.046 102 V CA -0.354 62.009 62.300 0.105 0.000 0.986 102 V CB 1.003 32.868 31.823 0.070 0.000 0.989 102 V HN 0.888 nan 8.190 nan 0.000 0.475 103 N N 2.447 121.258 118.700 0.185 0.000 2.324 103 N HA 0.026 4.766 4.740 0.000 0.000 0.192 103 N C 0.867 176.449 175.510 0.120 0.000 1.046 103 N CA 0.886 54.047 53.050 0.186 0.000 0.898 103 N CB 0.185 38.706 38.487 0.057 0.000 1.079 103 N HN 0.726 nan 8.380 nan 0.000 0.456 104 S N -0.159 115.569 115.700 0.047 0.000 2.704 104 S HA 0.634 5.104 4.470 0.000 0.000 0.305 104 S C -0.407 174.202 174.600 0.015 0.000 1.107 104 S CA -0.664 57.557 58.200 0.035 0.000 0.993 104 S CB 2.424 65.631 63.200 0.011 0.000 1.110 104 S HN 0.004 nan 8.310 nan 0.000 0.534 105 V N 1.275 121.201 119.914 0.021 0.000 2.735 105 V HA 0.455 4.575 4.120 0.000 0.000 0.276 105 V C -1.680 174.407 176.094 -0.012 0.000 1.083 105 V CA -0.090 62.192 62.300 -0.030 0.000 0.923 105 V CB 1.079 32.885 31.823 -0.028 0.000 1.053 105 V HN 1.071 nan 8.190 nan 0.000 0.471 106 Q N 5.367 125.179 119.800 0.021 0.000 2.292 106 Q HA 0.439 4.779 4.340 0.000 0.000 0.270 106 Q C -0.915 175.225 176.000 0.234 0.000 1.024 106 Q CA -0.642 55.266 55.803 0.175 0.000 0.768 106 Q CB 1.633 30.547 28.738 0.293 0.000 1.250 106 Q HN 0.764 nan 8.270 nan 0.000 0.447 107 W N 1.660 123.094 121.300 0.223 0.000 1.918 107 W HA 0.323 4.983 4.660 -0.000 0.000 0.355 107 W C 0.608 177.021 176.519 -0.177 0.000 1.368 107 W CA 0.103 57.507 57.345 0.097 0.000 1.412 107 W CB 0.258 29.775 29.460 0.095 0.000 1.309 107 W HN 0.661 nan 8.180 nan 0.000 0.667 108 A N 0.543 123.252 122.820 -0.185 0.000 2.309 108 A HA 0.731 5.051 4.320 0.000 0.000 0.317 108 A C -2.539 174.815 177.584 -0.384 0.000 1.134 108 A CA -1.772 49.715 52.037 -0.918 0.000 0.866 108 A CB 0.052 18.268 19.000 -1.307 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 0.296 177.372 177.300 -0.373 0.000 1.226 109 P CA 0.104 62.950 63.100 -0.424 0.000 0.765 109 P CB 0.227 31.487 31.700 -0.732 0.000 0.835 110 H N 2.248 121.238 119.070 -0.134 0.000 2.554 110 H HA -0.150 4.406 4.556 0.000 0.000 0.292 110 H C 0.128 175.409 175.328 -0.078 0.000 1.066 110 H CA 1.177 57.182 56.048 -0.071 0.000 1.206 110 H CB -0.401 29.087 29.762 -0.457 0.000 1.351 110 H HN 0.413 nan 8.280 nan 0.000 0.598 111 E N 0.078 119.967 120.200 -0.519 0.000 2.489 111 E HA 0.073 4.423 4.350 0.000 0.000 0.193 111 E C 0.959 177.605 176.600 0.078 0.000 1.057 111 E CA 0.129 56.360 56.400 -0.282 0.000 0.866 111 E CB -0.047 29.463 29.700 -0.317 0.000 0.916 111 E HN 0.714 nan 8.360 nan 0.000 0.500 112 Y N -0.745 119.498 120.300 -0.096 0.000 2.462 112 Y HA 0.279 4.829 4.550 -0.000 0.000 0.261 112 Y C 1.393 177.272 175.900 -0.036 0.000 1.146 112 Y CA -0.380 57.674 58.100 -0.077 0.000 1.283 112 Y CB 0.766 39.128 38.460 -0.164 0.000 1.090 112 Y HN 0.141 nan 8.280 nan 0.000 0.526 113 G N 1.727 110.627 108.800 0.167 0.000 2.594 113 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 113 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 113 G C -2.424 172.433 174.900 -0.072 0.000 1.163 113 G CA -0.183 44.980 45.100 0.106 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 0.878 178.164 177.300 -0.023 0.000 1.599 114 P CA -0.432 62.278 63.100 -0.649 0.000 1.239 114 P CB 0.043 31.144 31.700 -0.999 0.000 1.581 115 L N 0.128 121.404 121.223 0.088 0.000 2.510 115 L HA 0.004 4.344 4.340 0.000 0.000 0.300 115 L C 0.828 177.833 176.870 0.226 0.000 1.283 115 L CA 0.683 55.637 54.840 0.190 0.000 0.834 115 L CB -0.333 41.842 42.059 0.192 0.000 1.085 115 L HN 0.034 nan 8.230 nan 0.000 0.545 116 L N 1.142 122.459 121.223 0.157 0.000 2.403 116 L HA 0.693 5.033 4.340 0.000 0.000 0.253 116 L C -1.468 175.476 176.870 0.123 0.000 1.045 116 L CA -0.518 54.278 54.840 -0.073 0.000 0.845 116 L CB 2.060 43.889 42.059 -0.384 0.000 1.447 116 L HN 0.379 nan 8.230 nan 0.000 0.411 117 L N 2.370 123.617 121.223 0.039 0.000 2.491 117 L HA 0.704 5.044 4.340 0.000 0.000 0.267 117 L C -1.504 175.277 176.870 -0.148 0.000 0.971 117 L CA -0.167 54.621 54.840 -0.087 0.000 0.857 117 L CB 1.800 43.757 42.059 -0.170 0.000 1.226 117 L HN 0.341 nan 8.230 nan 0.000 0.408 118 V N 3.353 123.182 119.914 -0.142 0.000 2.581 118 V HA 0.922 5.042 4.120 0.000 0.000 0.303 118 V C -0.028 175.953 176.094 -0.189 0.000 1.041 118 V CA -0.388 61.863 62.300 -0.082 0.000 0.907 118 V CB 1.736 33.616 31.823 0.095 0.000 0.994 118 V HN 0.849 nan 8.190 nan 0.000 0.442 119 A N 2.839 125.548 122.820 -0.186 0.000 2.457 119 A HA 0.750 5.070 4.320 0.000 0.000 0.283 119 A C -0.376 177.087 177.584 -0.202 0.000 1.166 119 A CA -0.335 51.564 52.037 -0.231 0.000 0.740 119 A CB 1.548 20.454 19.000 -0.156 0.000 1.181 119 A HN 0.711 nan 8.150 nan 0.000 0.446 120 S N 0.884 116.372 115.700 -0.353 0.000 2.718 120 S HA 0.522 4.992 4.470 0.000 0.000 0.300 120 S C 1.359 175.900 174.600 -0.098 0.000 1.117 120 S CA 0.078 58.146 58.200 -0.221 0.000 1.002 120 S CB 1.407 64.399 63.200 -0.347 0.000 1.092 120 S HN 0.694 nan 8.310 nan 0.000 0.542 121 S N 1.485 117.190 115.700 0.010 0.000 2.442 121 S HA -0.096 4.374 4.470 0.000 0.000 0.236 121 S C 0.977 175.604 174.600 0.044 0.000 1.007 121 S CA 1.135 59.379 58.200 0.074 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 1.382 121.788 120.400 0.010 0.000 2.494 122 D HA 0.110 4.750 4.640 0.000 0.000 0.249 122 D C 0.992 177.294 176.300 0.004 0.000 1.223 122 D CA 0.423 54.436 54.000 0.022 0.000 0.865 122 D CB -1.061 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 0.761 109.556 108.800 -0.008 0.000 2.379 123 G HA2 -0.329 3.631 3.960 0.000 0.000 0.297 123 G HA3 -0.329 3.631 3.960 0.000 0.000 0.297 123 G C -0.012 174.860 174.900 -0.047 0.000 1.004 123 G CA 0.457 45.553 45.100 -0.008 0.000 0.921 123 G HN 0.489 nan 8.290 nan 0.000 0.511 124 K N -1.500 118.833 120.400 -0.111 0.000 2.395 124 K HA 0.775 5.095 4.320 0.000 0.000 0.247 124 K C -0.805 175.632 176.600 -0.271 0.000 0.973 124 K CA -0.997 55.212 56.287 -0.130 0.000 0.828 124 K CB 3.025 35.545 32.500 0.033 0.000 1.272 124 K HN 0.094 nan 8.250 nan 0.000 0.439 125 V N 1.645 121.420 119.914 -0.231 0.000 2.653 125 V HA 0.172 4.292 4.120 0.000 0.000 0.298 125 V C -0.731 175.227 176.094 -0.227 0.000 1.097 125 V CA -0.836 61.272 62.300 -0.320 0.000 0.908 125 V CB 1.685 33.195 31.823 -0.521 0.000 1.024 125 V HN 0.976 nan 8.190 nan 0.000 0.435 126 S N 3.522 119.182 115.700 -0.066 0.000 2.718 126 S HA 0.833 5.303 4.470 0.000 0.000 0.300 126 S C -0.517 174.004 174.600 -0.133 0.000 1.117 126 S CA -0.852 57.329 58.200 -0.031 0.000 1.002 126 S CB 2.237 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 1.665 121.540 119.914 -0.065 0.000 2.320 127 V HA 0.245 4.365 4.120 0.000 0.000 0.257 127 V C -0.475 175.632 176.094 0.021 0.000 0.996 127 V CA -0.681 61.629 62.300 0.016 0.000 0.928 127 V CB 0.789 32.695 31.823 0.138 0.000 1.169 127 V HN 0.757 nan 8.190 nan 0.000 0.475 128 V N 3.262 123.134 119.914 -0.070 0.000 2.393 128 V HA 0.078 4.198 4.120 0.000 0.000 0.257 128 V C 0.775 176.914 176.094 0.075 0.000 1.040 128 V CA 0.433 62.636 62.300 -0.163 0.000 1.097 128 V CB 0.404 31.988 31.823 -0.398 0.000 1.101 128 V HN 0.857 nan 8.190 nan 0.000 0.479 129 E N 4.029 124.262 120.200 0.055 0.000 2.318 129 E HA 0.388 4.738 4.350 0.000 0.000 0.265 129 E C -1.260 175.444 176.600 0.174 0.000 1.069 129 E CA -0.707 55.812 56.400 0.197 0.000 0.893 129 E CB 0.883 30.642 29.700 0.097 0.000 1.076 129 E HN 0.427 nan 8.360 nan 0.000 0.414 130 F N 2.500 122.429 119.950 -0.035 0.000 2.375 130 F HA 0.340 4.867 4.527 -0.000 0.000 0.361 130 F C 0.628 176.411 175.800 -0.028 0.000 1.117 130 F CA -0.788 57.194 58.000 -0.029 0.000 1.037 130 F CB 1.200 40.187 39.000 -0.021 0.000 1.192 130 F HN 0.298 nan 8.300 nan 0.000 0.452 131 K N 2.342 122.775 120.400 0.054 0.000 2.400 131 K HA 0.084 4.404 4.320 0.000 0.000 0.253 131 K C 1.168 177.802 176.600 0.056 0.000 1.076 131 K CA -0.371 55.939 56.287 0.038 0.000 0.887 131 K CB 0.514 33.012 32.500 -0.003 0.000 1.168 131 K HN 0.601 nan 8.250 nan 0.000 0.505 132 E N 0.964 121.186 120.200 0.036 0.000 2.106 132 E HA -0.153 4.197 4.350 0.000 0.000 0.192 132 E C 1.172 177.793 176.600 0.036 0.000 0.984 132 E CA 0.929 57.352 56.400 0.037 0.000 0.806 132 E CB -0.155 29.561 29.700 0.026 0.000 0.750 132 E HN 0.377 nan 8.360 nan 0.000 0.458 133 N N 0.076 118.790 118.700 0.024 0.000 2.521 133 N HA -0.003 4.737 4.740 0.000 0.000 0.188 133 N C 1.142 176.671 175.510 0.033 0.000 1.146 133 N CA 0.989 54.051 53.050 0.020 0.000 0.893 133 N CB 0.762 39.251 38.487 0.003 0.000 0.975 133 N HN 0.382 nan 8.380 nan 0.000 0.451 134 G N 0.099 108.934 108.800 0.058 0.000 2.176 134 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 134 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 134 G C 0.377 175.308 174.900 0.051 0.000 0.979 134 G CA 0.687 45.855 45.100 0.113 0.000 0.641 134 G HN 0.528 nan 8.290 nan 0.000 0.530 135 T N -0.094 114.440 114.554 -0.034 0.000 2.899 135 T HA 0.556 4.906 4.350 0.000 0.000 0.295 135 T C 0.683 175.221 174.700 -0.270 0.000 1.033 135 T CA 0.587 62.611 62.100 -0.126 0.000 1.084 135 T CB 1.530 70.350 68.868 -0.080 0.000 0.979 135 T HN 1.257 nan 8.240 nan 0.000 0.532 136 T N -0.873 113.465 114.554 -0.360 0.000 2.889 136 T HA 0.458 4.808 4.350 0.000 0.000 0.291 136 T C 0.160 174.706 174.700 -0.255 0.000 0.995 136 T CA -0.838 60.979 62.100 -0.472 0.000 1.092 136 T CB 1.226 69.776 68.868 -0.529 0.000 0.954 136 T HN 0.718 nan 8.240 nan 0.000 0.506 137 S N 4.325 119.887 115.700 -0.230 0.000 2.130 137 S HA 0.384 4.854 4.470 0.000 0.000 0.165 137 S C -2.554 171.979 174.600 -0.112 0.000 1.677 137 S CA -1.337 56.790 58.200 -0.122 0.000 1.227 137 S CB -0.015 63.144 63.200 -0.069 0.000 1.115 137 S HN 0.735 nan 8.310 nan 0.000 0.452 138 P HA 0.299 nan 4.420 nan 0.000 0.271 138 P C -0.785 176.510 177.300 -0.009 0.000 1.216 138 P CA -0.375 62.662 63.100 -0.105 0.000 0.771 138 P CB 0.660 32.337 31.700 -0.039 0.000 0.864 139 I N 4.527 125.109 120.570 0.020 0.000 2.782 139 I HA 0.196 4.366 4.170 0.000 0.000 0.279 139 I C 0.296 176.460 176.117 0.078 0.000 1.247 139 I CA -0.459 60.883 61.300 0.071 0.000 1.062 139 I CB 0.277 38.348 38.000 0.118 0.000 1.421 139 I HN 0.166 nan 8.210 nan 0.000 0.558 140 I N 5.334 125.937 120.570 0.055 0.000 3.079 140 I HA 0.423 4.593 4.170 0.000 0.000 0.295 140 I C 0.292 176.423 176.117 0.023 0.000 1.094 140 I CA -0.358 60.965 61.300 0.038 0.000 1.295 140 I CB 0.455 38.492 38.000 0.062 0.000 1.443 140 I HN 0.326 nan 8.210 nan 0.000 0.607 141 I N -1.693 118.850 120.570 -0.046 0.000 2.743 141 I HA 0.413 4.583 4.170 0.000 0.000 0.292 141 I C -1.634 174.404 176.117 -0.132 0.000 1.343 141 I CA -0.984 60.270 61.300 -0.077 0.000 1.038 141 I CB 2.001 39.893 38.000 -0.180 0.000 1.311 141 I HN 0.251 nan 8.210 nan 0.000 0.426 142 D N 4.327 124.716 120.400 -0.018 0.000 2.383 142 D HA 0.376 5.016 4.640 0.000 0.000 0.252 142 D C 0.611 176.915 176.300 0.007 0.000 1.166 142 D CA 0.254 54.254 54.000 -0.001 0.000 0.879 142 D CB 2.299 43.132 40.800 0.055 0.000 1.164 142 D HN 0.783 nan 8.370 nan 0.000 0.462 143 A N 3.355 126.122 122.820 -0.088 0.000 1.969 143 A HA 0.085 4.405 4.320 0.000 0.000 0.205 143 A C 0.196 177.595 177.584 -0.309 0.000 1.364 143 A CA 0.500 52.468 52.037 -0.114 0.000 0.756 143 A CB 0.121 18.938 19.000 -0.305 0.000 0.988 143 A HN 0.657 nan 8.150 nan 0.000 0.490 144 H N -2.329 116.768 119.070 0.045 0.000 2.782 144 H HA 0.555 5.111 4.556 -0.000 0.000 0.347 144 H C 0.951 176.249 175.328 -0.050 0.000 1.038 144 H CA -0.279 55.762 56.048 -0.012 0.000 1.255 144 H CB 2.056 31.775 29.762 -0.071 0.000 1.623 144 H HN 0.308 nan 8.280 nan 0.000 0.525 145 A N 3.438 126.305 122.820 0.078 0.000 1.870 145 A HA -0.212 4.108 4.320 0.000 0.000 0.219 145 A C 1.530 179.105 177.584 -0.016 0.000 1.224 145 A CA 1.812 53.861 52.037 0.021 0.000 0.650 145 A CB -0.621 18.385 19.000 0.009 0.000 0.836 145 A HN 0.755 nan 8.150 nan 0.000 0.454 146 I N -0.410 120.103 120.570 -0.094 0.000 3.749 146 I HA 0.339 4.509 4.170 0.000 0.000 0.314 146 I C 0.957 176.959 176.117 -0.191 0.000 1.278 146 I CA 0.455 61.673 61.300 -0.137 0.000 1.158 146 I CB -1.327 36.538 38.000 -0.225 0.000 1.018 146 I HN 0.579 nan 8.210 nan 0.000 0.435 147 G N 0.608 109.341 108.800 -0.112 0.000 2.515 147 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 147 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 147 G C -1.107 173.742 174.900 -0.084 0.000 1.274 147 G CA -1.074 43.999 45.100 -0.045 0.000 0.874 147 G HN -0.099 nan 8.290 nan 0.000 0.631 148 V N 0.741 120.659 119.914 0.007 0.000 2.531 148 V HA 0.452 4.572 4.120 0.000 0.000 0.301 148 V C 0.880 176.999 176.094 0.041 0.000 1.034 148 V CA -0.528 61.785 62.300 0.022 0.000 0.865 148 V CB 1.716 33.568 31.823 0.048 0.000 0.995 148 V HN 0.856 nan 8.190 nan 0.000 0.424 149 N N 1.763 120.489 118.700 0.042 0.000 2.392 149 N HA 0.127 4.867 4.740 0.000 0.000 0.177 149 N C 0.426 175.948 175.510 0.020 0.000 1.066 149 N CA 0.277 53.366 53.050 0.064 0.000 0.895 149 N CB 0.644 39.203 38.487 0.120 0.000 0.988 149 N HN 0.614 nan 8.380 nan 0.000 0.457 150 S N -0.783 114.925 115.700 0.014 0.000 2.627 150 S HA 0.681 5.151 4.470 0.000 0.000 0.268 150 S C -2.165 172.439 174.600 0.007 0.000 1.130 150 S CA -0.494 57.712 58.200 0.010 0.000 0.819 150 S CB 1.544 64.758 63.200 0.024 0.000 1.100 150 S HN 0.096 nan 8.310 nan 0.000 0.465 151 A N 1.889 124.705 122.820 -0.008 0.000 2.508 151 A HA 0.649 4.969 4.320 0.000 0.000 0.297 151 A C -0.807 176.764 177.584 -0.022 0.000 1.036 151 A CA -0.403 51.607 52.037 -0.045 0.000 0.957 151 A CB 1.076 19.934 19.000 -0.237 0.000 1.428 151 A HN 0.697 nan 8.150 nan 0.000 0.393 152 S N 0.837 116.605 115.700 0.113 0.000 2.593 152 S HA 0.712 5.182 4.470 0.000 0.000 0.297 152 S C -0.352 174.420 174.600 0.286 0.000 1.112 152 S CA -0.307 58.033 58.200 0.233 0.000 1.043 152 S CB 0.664 64.069 63.200 0.340 0.000 1.054 152 S HN 0.629 nan 8.310 nan 0.000 0.516 153 W N 1.104 122.568 121.300 0.273 0.000 2.030 153 W HA 0.612 5.272 4.660 -0.000 0.000 0.371 153 W C 0.122 176.737 176.519 0.160 0.000 1.456 153 W CA -0.316 57.192 57.345 0.271 0.000 1.570 153 W CB 0.528 30.128 29.460 0.233 0.000 1.249 153 W HN 0.620 nan 8.180 nan 0.000 0.677 154 A N 2.671 125.676 122.820 0.308 0.000 2.353 154 A HA 0.504 4.824 4.320 0.000 0.000 0.299 154 A C -2.555 174.926 177.584 -0.172 0.000 1.089 154 A CA -1.561 50.201 52.037 -0.459 0.000 0.736 154 A CB 0.570 18.627 19.000 -1.570 0.000 1.195 154 A HN 0.317 nan 8.150 nan 0.000 0.447 155 P HA 0.476 nan 4.420 nan 0.000 0.271 155 P C -0.229 177.058 177.300 -0.021 0.000 1.216 155 P CA 0.269 63.345 63.100 -0.040 0.000 0.771 155 P CB 1.602 33.319 31.700 0.028 0.000 0.864 156 A N 2.612 125.458 122.820 0.043 0.000 2.567 156 A HA 0.880 5.200 4.320 0.000 0.000 0.289 156 A C -0.647 176.998 177.584 0.102 0.000 1.177 156 A CA -0.387 51.710 52.037 0.101 0.000 0.694 156 A CB 1.413 20.514 19.000 0.168 0.000 1.292 156 A HN 0.474 nan 8.150 nan 0.000 0.425 171 R N 1.214 121.792 120.500 0.131 0.000 2.543 171 R HA 0.785 5.125 4.340 0.000 0.000 0.268 171 R C -0.328 176.129 176.300 0.261 0.000 1.067 171 R CA -0.514 55.707 56.100 0.202 0.000 1.142 171 R CB 0.680 31.009 30.300 0.048 0.000 1.110 171 R HN 0.335 nan 8.270 nan 0.000 0.549 172 K N 0.459 121.034 120.400 0.293 0.000 2.579 172 K HA 0.430 4.750 4.320 0.000 0.000 0.284 172 K C -1.624 175.030 176.600 0.091 0.000 0.990 172 K CA -0.769 55.585 56.287 0.112 0.000 0.880 172 K CB 1.917 34.484 32.500 0.112 0.000 1.488 172 K HN 0.462 nan 8.250 nan 0.000 0.425 173 F N -2.135 117.872 119.950 0.095 0.000 2.678 173 F HA 0.630 5.157 4.527 0.000 0.000 0.308 173 F C -1.462 174.473 175.800 0.225 0.000 1.118 173 F CA -1.191 56.801 58.000 -0.014 0.000 0.959 173 F CB 0.453 39.062 39.000 -0.652 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 0.588 0.000 2.713 174 V HA 0.900 5.020 4.120 0.000 0.000 0.307 174 V C -0.752 175.553 176.094 0.352 0.000 1.052 174 V CA 0.220 62.779 62.300 0.432 0.000 0.967 174 V CB 1.973 33.985 31.823 0.315 0.000 1.019 174 V HN 1.262 nan 8.190 nan 0.000 0.459 175 T N 2.331 117.075 114.554 0.317 0.000 2.937 175 T HA 0.659 5.009 4.350 0.000 0.000 0.297 175 T C -0.178 174.683 174.700 0.268 0.000 0.991 175 T CA -0.059 62.208 62.100 0.277 0.000 0.990 175 T CB 0.972 70.043 68.868 0.338 0.000 0.991 175 T HN 1.183 nan 8.240 nan 0.000 0.440 176 G N 1.375 110.247 108.800 0.122 0.000 2.320 176 G HA2 0.605 4.565 3.960 0.000 0.000 0.300 176 G HA3 0.605 4.565 3.960 0.000 0.000 0.300 176 G C 0.281 175.091 174.900 -0.149 0.000 1.126 176 G CA -0.470 44.624 45.100 -0.009 0.000 0.896 176 G HN 1.012 nan 8.290 nan 0.000 0.436 177 G N 0.277 108.755 108.800 -0.536 0.000 2.828 177 G HA2 0.564 4.524 3.960 0.000 0.000 0.244 177 G HA3 0.564 4.524 3.960 0.000 0.000 0.244 177 G C 0.763 175.315 174.900 -0.579 0.000 1.365 177 G CA 0.281 44.900 45.100 -0.801 0.000 1.041 177 G HN 0.983 nan 8.290 nan 0.000 0.560 178 A N -0.940 121.407 122.820 -0.788 0.000 2.167 178 A HA 0.220 4.540 4.320 0.000 0.000 0.208 178 A C 1.362 178.326 177.584 -1.033 0.000 1.198 178 A CA 1.189 52.358 52.037 -1.448 0.000 0.863 178 A CB 0.170 17.818 19.000 -2.254 0.000 0.904 178 A HN 0.548 nan 8.150 nan 0.000 0.484 179 D N -0.225 119.823 120.400 -0.587 0.000 2.370 179 D HA 0.003 4.643 4.640 0.000 0.000 0.230 179 D C -0.624 175.541 176.300 -0.224 0.000 1.143 179 D CA -0.184 53.623 54.000 -0.321 0.000 0.834 179 D CB -0.641 40.052 40.800 -0.178 0.000 0.944 179 D HN 0.132 nan 8.370 nan 0.000 0.504 180 N N 0.099 118.643 118.700 -0.260 0.000 2.740 180 N HA -0.168 4.572 4.740 0.000 0.000 0.248 180 N C -0.678 174.790 175.510 -0.068 0.000 1.062 180 N CA 0.459 53.447 53.050 -0.103 0.000 0.704 180 N CB -1.780 36.708 38.487 0.001 0.000 0.968 180 N HN 0.485 nan 8.380 nan 0.000 0.547 181 L N -0.981 120.136 121.223 -0.177 0.000 2.271 181 L HA 0.784 5.124 4.340 0.000 0.000 0.265 181 L C 0.274 177.083 176.870 -0.102 0.000 1.013 181 L CA -1.116 53.661 54.840 -0.105 0.000 0.820 181 L CB 1.892 43.958 42.059 0.010 0.000 1.352 181 L HN -0.133 nan 8.230 nan 0.000 0.443 182 V N 1.121 120.975 119.914 -0.101 0.000 2.568 182 V HA 0.264 4.384 4.120 0.000 0.000 0.276 182 V C -0.579 175.403 176.094 -0.187 0.000 1.002 182 V CA -0.897 61.318 62.300 -0.142 0.000 0.879 182 V CB 1.253 32.870 31.823 -0.343 0.000 1.040 182 V HN 0.630 nan 8.190 nan 0.000 0.457 183 K N 4.200 124.626 120.400 0.044 0.000 2.098 183 K HA 0.683 5.003 4.320 0.000 0.000 0.261 183 K C -0.914 175.692 176.600 0.010 0.000 0.987 183 K CA -0.852 55.411 56.287 -0.038 0.000 0.916 183 K CB 1.954 34.475 32.500 0.036 0.000 1.039 183 K HN 0.335 nan 8.250 nan 0.000 0.455 184 I N 2.684 123.171 120.570 -0.138 0.000 2.466 184 I HA 0.199 4.369 4.170 0.000 0.000 0.279 184 I C -1.062 174.993 176.117 -0.104 0.000 1.033 184 I CA -0.690 60.624 61.300 0.023 0.000 1.123 184 I CB 0.348 38.399 38.000 0.085 0.000 1.237 184 I HN 0.526 nan 8.210 nan 0.000 0.460 185 W N 5.762 126.889 121.300 -0.289 0.000 2.375 185 W HA 0.555 5.215 4.660 0.000 0.000 0.336 185 W C 0.515 176.868 176.519 -0.277 0.000 1.160 185 W CA -0.551 56.565 57.345 -0.382 0.000 1.266 185 W CB 0.977 29.986 29.460 -0.751 0.000 1.195 185 W HN 0.276 nan 8.180 nan 0.000 0.599 186 K N 2.407 122.897 120.400 0.149 0.000 2.507 186 K HA 0.224 4.544 4.320 0.000 0.000 0.251 186 K C -1.229 175.425 176.600 0.091 0.000 0.943 186 K CA -0.984 55.388 56.287 0.142 0.000 0.794 186 K CB 1.236 33.780 32.500 0.074 0.000 1.188 186 K HN 0.430 nan 8.250 nan 0.000 0.428 187 Y N 3.427 123.584 120.300 -0.238 0.000 2.578 187 Y HA 0.155 4.705 4.550 0.000 0.000 0.339 187 Y C -0.662 175.083 175.900 -0.258 0.000 1.231 187 Y CA 0.479 58.212 58.100 -0.611 0.000 1.461 187 Y CB 0.594 38.584 38.460 -0.782 0.000 1.323 187 Y HN 0.611 nan 8.280 nan 0.000 0.590 188 N N 2.798 120.910 118.700 -0.980 0.000 2.425 188 N HA 0.132 4.872 4.740 0.000 0.000 0.289 188 N C -0.189 174.799 175.510 -0.870 0.000 1.074 188 N CA -0.225 52.380 53.050 -0.742 0.000 0.905 188 N CB 2.239 40.535 38.487 -0.318 0.000 1.586 188 N HN 0.736 nan 8.380 nan 0.000 0.490 189 S N 1.607 116.899 115.700 -0.680 0.000 2.368 189 S HA -0.131 4.339 4.470 0.000 0.000 0.225 189 S C 0.701 175.182 174.600 -0.199 0.000 1.030 189 S CA 1.322 59.294 58.200 -0.380 0.000 0.999 189 S CB -0.010 63.071 63.200 -0.200 0.000 0.844 189 S HN 0.602 nan 8.310 nan 0.000 0.459 190 D N 1.263 121.560 120.400 -0.172 0.000 2.309 190 D HA 0.060 4.700 4.640 0.000 0.000 0.212 190 D C 1.581 177.836 176.300 -0.075 0.000 0.968 190 D CA 1.007 54.948 54.000 -0.098 0.000 0.882 190 D CB -0.070 40.680 40.800 -0.084 0.000 0.918 190 D HN 0.447 nan 8.370 nan 0.000 0.503 191 A N -0.801 121.958 122.820 -0.102 0.000 2.259 191 A HA 0.068 4.388 4.320 0.000 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 -0.041 0.000 0.910 191 A CB 0.435 19.418 19.000 -0.028 0.000 0.946 191 A HN -0.086 nan 8.150 nan 0.000 0.497 192 Q N -1.164 118.619 119.800 -0.028 0.000 2.151 192 Q HA -0.206 4.134 4.340 0.000 0.000 0.161 192 Q C 0.315 176.444 176.000 0.215 0.000 0.610 192 Q CA 2.054 57.925 55.803 0.113 0.000 1.451 192 Q CB -2.196 26.598 28.738 0.094 0.000 1.538 192 Q HN 0.611 nan 8.270 nan 0.000 0.864 193 T N 0.170 114.821 114.554 0.162 0.000 2.812 193 T HA 0.502 4.852 4.350 0.000 0.000 0.282 193 T C -0.656 174.213 174.700 0.281 0.000 0.990 193 T CA -0.491 61.759 62.100 0.250 0.000 0.960 193 T CB 0.332 69.318 68.868 0.197 0.000 0.948 193 T HN 0.081 nan 8.240 nan 0.000 0.438 194 Y N 3.188 123.655 120.300 0.278 0.000 2.954 194 Y HA 0.019 4.569 4.550 0.000 0.000 0.351 194 Y C 0.813 176.901 175.900 0.313 0.000 1.282 194 Y CA 0.343 58.612 58.100 0.282 0.000 1.614 194 Y CB -0.126 38.485 38.460 0.251 0.000 1.183 194 Y HN 0.259 nan 8.280 nan 0.000 0.566 195 V N 6.338 126.416 119.914 0.273 0.000 2.406 195 V HA 0.077 4.197 4.120 0.000 0.000 0.272 195 V C -0.004 176.122 176.094 0.054 0.000 1.043 195 V CA -0.970 61.422 62.300 0.154 0.000 0.915 195 V CB 1.143 32.975 31.823 0.015 0.000 0.988 195 V HN 0.500 nan 8.190 nan 0.000 0.466 196 L N 4.722 125.834 121.223 -0.185 0.000 2.477 196 L HA 0.175 4.515 4.340 0.000 0.000 0.272 196 L C 0.994 177.636 176.870 -0.380 0.000 1.157 196 L CA 0.976 55.385 54.840 -0.718 0.000 0.889 196 L CB 0.302 41.637 42.059 -1.207 0.000 1.158 196 L HN 0.863 nan 8.230 nan 0.000 0.473 197 E N 1.664 121.677 120.200 -0.311 0.000 2.306 197 E HA 0.201 4.551 4.350 0.000 0.000 0.201 197 E C -0.352 176.165 176.600 -0.138 0.000 0.874 197 E CA 0.086 56.391 56.400 -0.159 0.000 0.972 197 E CB 0.637 30.302 29.700 -0.058 0.000 0.957 197 E HN 0.694 nan 8.360 nan 0.000 0.492 198 S N -0.213 115.395 115.700 -0.154 0.000 2.541 198 S HA 0.508 4.978 4.470 0.000 0.000 0.280 198 S C -1.047 173.426 174.600 -0.211 0.000 1.112 198 S CA -0.715 57.422 58.200 -0.103 0.000 0.925 198 S CB 2.176 65.427 63.200 0.085 0.000 1.067 198 S HN 0.045 nan 8.310 nan 0.000 0.479 199 T N 2.845 117.275 114.554 -0.207 0.000 2.900 199 T HA 0.681 5.031 4.350 0.000 0.000 0.295 199 T C -1.139 173.392 174.700 -0.283 0.000 1.044 199 T CA -0.569 61.382 62.100 -0.248 0.000 0.995 199 T CB 0.874 69.628 68.868 -0.190 0.000 1.072 199 T HN 0.405 nan 8.240 nan 0.000 0.473 200 L N 1.859 122.829 121.223 -0.422 0.000 2.401 200 L HA 0.619 4.959 4.340 0.000 0.000 0.266 200 L C -0.294 176.356 176.870 -0.366 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 -1.303 0.000 1.321 200 L HN 0.539 nan 8.230 nan 0.000 0.413 201 E N 0.621 120.731 120.200 -0.150 0.000 2.212 201 E HA 0.646 4.996 4.350 0.000 0.000 0.268 201 E C 0.129 176.795 176.600 0.110 0.000 0.902 201 E CA -0.304 56.086 56.400 -0.017 0.000 0.779 201 E CB 2.368 32.062 29.700 -0.010 0.000 1.172 201 E HN 0.847 nan 8.360 nan 0.000 0.409 202 G N 2.193 111.022 108.800 0.047 0.000 4.449 202 G HA2 -0.030 3.930 3.960 0.000 0.000 0.195 202 G HA3 -0.030 3.930 3.960 0.000 0.000 0.195 202 G C -0.294 174.475 174.900 -0.217 0.000 0.806 202 G CA -0.362 44.710 45.100 -0.046 0.000 0.774 202 G HN 0.440 nan 8.290 nan 0.000 0.508 203 H N 0.730 119.846 119.070 0.077 0.000 2.573 203 H HA 0.553 5.109 4.556 0.000 0.000 0.351 203 H C 0.429 175.770 175.328 0.022 0.000 1.163 203 H CA 0.260 56.331 56.048 0.039 0.000 1.205 203 H CB 2.092 31.872 29.762 0.032 0.000 1.605 203 H HN 0.134 nan 8.280 nan 0.000 0.525 204 S N 0.378 116.175 115.700 0.162 0.000 2.575 204 S HA 0.165 4.635 4.470 0.000 0.000 0.237 204 S C 0.062 174.723 174.600 0.101 0.000 0.975 204 S CA -0.435 57.823 58.200 0.097 0.000 0.960 204 S CB 0.365 63.605 63.200 0.068 0.000 0.822 204 S HN 0.603 nan 8.310 nan 0.000 0.472 205 D N -0.291 120.180 120.400 0.120 0.000 2.685 205 D HA 0.165 4.805 4.640 0.000 0.000 0.236 205 D C -1.489 174.919 176.300 0.180 0.000 1.233 205 D CA -0.500 53.602 54.000 0.169 0.000 0.760 205 D CB 0.687 41.562 40.800 0.125 0.000 1.410 205 D HN 0.109 nan 8.370 nan 0.000 0.439 206 W N 1.830 123.099 121.300 -0.051 0.000 2.505 206 W HA -0.055 4.605 4.660 0.000 0.000 0.358 206 W C 0.830 177.278 176.519 -0.119 0.000 0.929 206 W CA 0.002 57.303 57.345 -0.073 0.000 0.983 206 W CB -0.630 28.801 29.460 -0.049 0.000 1.057 206 W HN 0.051 nan 8.180 nan 0.000 0.582 207 V N 6.901 126.789 119.914 -0.043 0.000 2.399 207 V HA -0.150 3.970 4.120 0.000 0.000 0.245 207 V C 1.972 178.030 176.094 -0.060 0.000 1.089 207 V CA -0.164 62.054 62.300 -0.137 0.000 1.196 207 V CB -0.338 31.413 31.823 -0.119 0.000 1.221 207 V HN 0.470 nan 8.190 nan 0.000 0.482 208 R N 2.192 122.672 120.500 -0.033 0.000 2.223 208 R HA -0.142 4.198 4.340 0.000 0.000 0.229 208 R C 0.722 177.031 176.300 0.014 0.000 1.105 208 R CA 1.663 57.786 56.100 0.039 0.000 0.880 208 R CB -0.172 30.163 30.300 0.059 0.000 0.853 208 R HN 0.720 nan 8.270 nan 0.000 0.429 209 D N -0.756 119.631 120.400 -0.022 0.000 2.457 209 D HA 0.379 5.019 4.640 0.000 0.000 0.240 209 D C -1.188 175.104 176.300 -0.014 0.000 1.041 209 D CA -0.564 53.431 54.000 -0.008 0.000 0.861 209 D CB 1.965 42.762 40.800 -0.005 0.000 1.394 209 D HN -0.030 nan 8.370 nan 0.000 0.473 210 V N -0.515 119.419 119.914 0.033 0.000 2.789 210 V HA 1.026 5.146 4.120 0.000 0.000 0.311 210 V C -0.911 175.264 176.094 0.135 0.000 1.073 210 V CA -0.926 61.419 62.300 0.075 0.000 0.921 210 V CB 1.222 33.099 31.823 0.091 0.000 1.009 210 V HN 0.726 nan 8.190 nan 0.000 0.426 211 A N 3.745 126.680 122.820 0.192 0.000 2.486 211 A HA 0.765 5.085 4.320 0.000 0.000 0.300 211 A C -1.433 176.524 177.584 0.622 0.000 1.048 211 A CA -0.498 51.745 52.037 0.344 0.000 0.696 211 A CB 1.853 20.961 19.000 0.180 0.000 1.278 211 A HN 1.192 nan 8.150 nan 0.000 0.405 212 W N 1.751 123.342 121.300 0.486 0.000 2.516 212 W HA 0.653 5.313 4.660 -0.000 0.000 0.343 212 W C -0.066 176.710 176.519 0.428 0.000 1.094 212 W CA -0.378 57.235 57.345 0.447 0.000 1.250 212 W CB 2.124 31.800 29.460 0.360 0.000 1.308 212 W HN 0.677 nan 8.180 nan 0.000 0.588 213 S N 4.478 120.482 115.700 0.507 0.000 2.525 213 S HA 0.428 4.898 4.470 0.000 0.000 0.290 213 S C -1.824 172.933 174.600 0.262 0.000 1.152 213 S CA -1.544 56.645 58.200 -0.019 0.000 1.072 213 S CB 1.489 64.115 63.200 -0.957 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 -0.446 176.930 177.300 0.127 0.000 1.725 214 P CA -0.033 63.174 63.100 0.177 0.000 0.894 214 P CB -0.579 31.227 31.700 0.177 0.000 1.704 215 T N -0.069 114.565 114.554 0.132 0.000 2.947 215 T HA 0.236 4.586 4.350 0.000 0.000 0.337 215 T C 0.358 175.160 174.700 0.170 0.000 1.139 215 T CA -0.407 61.760 62.100 0.113 0.000 0.992 215 T CB 0.005 68.900 68.868 0.045 0.000 1.043 215 T HN -0.203 nan 8.240 nan 0.000 0.498 216 V N 7.362 127.357 119.914 0.135 0.000 3.111 216 V HA 0.223 4.343 4.120 0.000 0.000 0.381 216 V C 0.888 177.053 176.094 0.119 0.000 1.387 216 V CA -0.083 62.297 62.300 0.132 0.000 1.550 216 V CB -1.264 30.620 31.823 0.101 0.000 1.305 216 V HN 0.694 nan 8.190 nan 0.000 0.494 217 L N -0.146 121.164 121.223 0.144 0.000 2.687 217 L HA 0.451 4.791 4.340 0.000 0.000 0.252 217 L C 1.621 178.568 176.870 0.129 0.000 1.115 217 L CA -0.359 54.558 54.840 0.128 0.000 0.893 217 L CB 1.446 43.587 42.059 0.135 0.000 1.670 217 L HN 0.174 nan 8.230 nan 0.000 0.531 218 L N 0.272 121.561 121.223 0.110 0.000 2.040 218 L HA -0.271 4.069 4.340 0.000 0.000 0.228 218 L C 1.633 178.533 176.870 0.050 0.000 1.092 218 L CA 2.176 57.060 54.840 0.074 0.000 0.805 218 L CB -0.736 41.363 42.059 0.067 0.000 0.905 218 L HN 0.693 nan 8.230 nan 0.000 0.443 219 R N -1.483 119.045 120.500 0.047 0.000 3.151 219 R HA 0.576 4.916 4.340 0.000 0.000 0.231 219 R C -0.825 175.446 176.300 -0.049 0.000 1.511 219 R CA -0.776 55.276 56.100 -0.080 0.000 1.047 219 R CB 1.216 31.364 30.300 -0.255 0.000 1.565 219 R HN -0.178 nan 8.270 nan 0.000 0.513 220 S N -0.143 115.450 115.700 -0.179 0.000 2.502 220 S HA 0.508 4.978 4.470 0.000 0.000 0.304 220 S C -1.612 172.892 174.600 -0.161 0.000 1.097 220 S CA -0.559 57.655 58.200 0.023 0.000 1.045 220 S CB 0.795 64.112 63.200 0.195 0.000 1.019 220 S HN 0.374 nan 8.310 nan 0.000 0.481 221 Y N 1.877 122.191 120.300 0.023 0.000 2.446 221 Y HA 0.714 5.264 4.550 -0.000 0.000 0.338 221 Y C -0.116 175.766 175.900 -0.030 0.000 1.055 221 Y CA -1.223 56.871 58.100 -0.010 0.000 1.101 221 Y CB 1.055 39.369 38.460 -0.243 0.000 1.221 221 Y HN 0.384 nan 8.280 nan 0.000 0.460 222 L N 2.627 124.076 121.223 0.377 0.000 2.541 222 L HA 0.650 4.990 4.340 0.000 0.000 0.266 222 L C -0.875 176.284 176.870 0.483 0.000 0.966 222 L CA -1.020 54.078 54.840 0.430 0.000 0.871 222 L CB 1.861 43.930 42.059 0.016 0.000 1.232 222 L HN 0.769 nan 8.230 nan 0.000 0.408 223 A N 2.065 125.158 122.820 0.454 0.000 2.280 223 A HA 0.627 4.947 4.320 0.000 0.000 0.320 223 A C 0.236 177.801 177.584 -0.031 0.000 1.366 223 A CA -0.414 51.614 52.037 -0.016 0.000 0.938 223 A CB 0.559 19.224 19.000 -0.559 0.000 1.157 223 A HN 0.630 nan 8.150 nan 0.000 0.536 224 S N 2.483 118.235 115.700 0.087 0.000 2.423 224 S HA 0.520 4.990 4.470 0.000 0.000 0.317 224 S C -0.115 174.479 174.600 -0.010 0.000 1.065 224 S CA -0.599 57.676 58.200 0.125 0.000 1.111 224 S CB 0.753 64.188 63.200 0.392 0.000 0.968 224 S HN 0.469 nan 8.310 nan 0.000 0.474 225 V N 2.980 122.796 119.914 -0.162 0.000 2.953 225 V HA 0.671 4.791 4.120 0.000 0.000 0.304 225 V C 0.611 176.487 176.094 -0.364 0.000 1.073 225 V CA 0.046 62.183 62.300 -0.272 0.000 1.064 225 V CB 1.720 33.373 31.823 -0.283 0.000 1.047 225 V HN 1.035 nan 8.190 nan 0.000 0.478 226 S N 1.175 116.630 115.700 -0.408 0.000 2.840 226 S HA 0.375 4.845 4.470 0.000 0.000 0.307 226 S C 0.305 174.741 174.600 -0.273 0.000 1.180 226 S CA -0.281 57.679 58.200 -0.399 0.000 0.846 226 S CB 1.885 64.678 63.200 -0.677 0.000 1.233 226 S HN 0.688 nan 8.310 nan 0.000 0.548 227 Q N 0.753 120.451 119.800 -0.171 0.000 2.250 227 Q HA 0.061 4.401 4.340 0.000 0.000 0.200 227 Q C 0.945 176.869 176.000 -0.127 0.000 0.941 227 Q CA 1.848 57.556 55.803 -0.158 0.000 0.872 227 Q CB -0.130 28.588 28.738 -0.033 0.000 0.965 227 Q HN 0.757 nan 8.270 nan 0.000 0.480 228 D N -0.186 120.179 120.400 -0.058 0.000 2.379 228 D HA -0.136 4.504 4.640 0.000 0.000 0.243 228 D C -0.426 175.870 176.300 -0.007 0.000 1.088 228 D CA 0.205 54.199 54.000 -0.010 0.000 0.925 228 D CB -0.260 40.570 40.800 0.051 0.000 0.888 228 D HN 0.239 nan 8.370 nan 0.000 0.529 229 R N -0.540 119.926 120.500 -0.058 0.000 3.422 229 R HA -0.134 4.206 4.340 0.000 0.000 0.267 229 R C -0.334 176.078 176.300 0.187 0.000 1.074 229 R CA 1.112 57.222 56.100 0.016 0.000 0.718 229 R CB -2.700 27.631 30.300 0.052 0.000 1.157 229 R HN 0.559 nan 8.270 nan 0.000 0.440 230 T N -3.909 110.702 114.554 0.096 0.000 2.901 230 T HA 0.615 4.965 4.350 0.000 0.000 0.293 230 T C -0.415 174.328 174.700 0.072 0.000 1.084 230 T CA -0.750 61.452 62.100 0.171 0.000 1.008 230 T CB 2.647 71.606 68.868 0.151 0.000 1.170 230 T HN 0.253 nan 8.240 nan 0.000 0.509 231 C N 2.643 121.973 119.300 0.050 0.000 2.547 231 C HA 0.645 5.105 4.460 0.000 0.000 0.327 231 C C -0.513 174.396 174.990 -0.135 0.000 1.076 231 C CA -0.823 58.136 59.018 -0.098 0.000 1.390 231 C CB -1.764 25.797 27.740 -0.298 0.000 1.918 231 C HN 0.875 nan 8.230 nan 0.000 0.438 232 I N 6.141 126.658 120.570 -0.088 0.000 2.396 232 I HA 0.396 4.566 4.170 0.000 0.000 0.292 232 I C -0.054 175.748 176.117 -0.524 0.000 0.999 232 I CA -0.150 60.912 61.300 -0.397 0.000 1.310 232 I CB 1.308 38.940 38.000 -0.613 0.000 1.404 232 I HN 0.498 nan 8.210 nan 0.000 0.496 233 I N 5.522 125.745 120.570 -0.579 0.000 2.328 233 I HA 0.166 4.336 4.170 0.000 0.000 0.287 233 I C -1.043 174.845 176.117 -0.381 0.000 1.012 233 I CA -0.364 60.718 61.300 -0.363 0.000 1.195 233 I CB 0.768 38.623 38.000 -0.241 0.000 1.350 233 I HN 0.508 nan 8.210 nan 0.000 0.464 234 W N 5.624 126.970 121.300 0.076 0.000 2.318 234 W HA 0.289 4.949 4.660 -0.000 0.000 0.362 234 W C 0.637 177.369 176.519 0.354 0.000 0.978 234 W CA -0.766 56.664 57.345 0.141 0.000 1.509 234 W CB 0.658 30.006 29.460 -0.187 0.000 1.437 234 W HN 0.370 nan 8.180 nan 0.000 0.361 235 T N 0.037 114.822 114.554 0.385 0.000 2.738 235 T HA 0.275 4.625 4.350 0.000 0.000 0.298 235 T C -0.378 174.357 174.700 0.057 0.000 0.962 235 T CA -0.772 61.414 62.100 0.143 0.000 0.972 235 T CB 1.290 70.171 68.868 0.021 0.000 0.928 235 T HN 0.427 nan 8.240 nan 0.000 0.474 236 Q N 3.486 123.180 119.800 -0.177 0.000 2.303 236 Q HA 0.183 4.523 4.340 0.000 0.000 0.257 236 Q C 0.280 176.066 176.000 -0.356 0.000 0.941 236 Q CA -0.816 54.675 55.803 -0.519 0.000 0.931 236 Q CB 0.902 28.776 28.738 -1.439 0.000 1.215 236 Q HN 0.735 nan 8.270 nan 0.000 0.437 237 D N 3.241 123.493 120.400 -0.246 0.000 2.205 237 D HA -0.209 4.431 4.640 0.000 0.000 0.190 237 D C 0.491 176.696 176.300 -0.157 0.000 1.002 237 D CA 1.867 55.769 54.000 -0.164 0.000 0.848 237 D CB 0.055 40.784 40.800 -0.119 0.000 0.975 237 D HN 0.730 nan 8.370 nan 0.000 0.449 238 N N -0.824 117.772 118.700 -0.173 0.000 3.587 238 N HA 0.028 4.768 4.740 0.000 0.000 0.339 238 N C 0.111 175.533 175.510 -0.147 0.000 1.636 238 N CA -0.544 52.432 53.050 -0.123 0.000 0.788 238 N CB 0.540 38.988 38.487 -0.065 0.000 2.205 238 N HN -0.125 nan 8.380 nan 0.000 0.600 239 E N -0.069 120.087 120.200 -0.074 0.000 2.510 239 E HA -0.076 4.274 4.350 0.000 0.000 0.202 239 E C 0.498 177.051 176.600 -0.078 0.000 1.072 239 E CA 0.973 57.340 56.400 -0.055 0.000 0.883 239 E CB 0.081 29.778 29.700 -0.006 0.000 0.818 239 E HN 0.437 nan 8.360 nan 0.000 0.548 240 Q N -0.373 119.363 119.800 -0.106 0.000 2.243 240 Q HA 0.157 4.497 4.340 0.000 0.000 0.167 240 Q C 0.949 176.871 176.000 -0.131 0.000 0.619 240 Q CA 0.042 55.788 55.803 -0.095 0.000 0.745 240 Q CB -0.195 28.505 28.738 -0.063 0.000 1.071 240 Q HN 0.177 nan 8.270 nan 0.000 0.502 241 G N 4.775 113.502 108.800 -0.121 0.000 2.093 241 G HA2 -0.003 3.957 3.960 0.000 0.000 0.257 241 G HA3 -0.003 3.957 3.960 0.000 0.000 0.257 241 G C -2.240 172.544 174.900 -0.193 0.000 1.004 241 G CA -0.495 44.533 45.100 -0.121 0.000 0.949 241 G HN 0.122 nan 8.290 nan 0.000 0.400 242 P HA -0.049 nan 4.420 nan 0.000 0.270 242 P C 0.277 177.490 177.300 -0.145 0.000 1.221 242 P CA -0.290 62.716 63.100 -0.156 0.000 0.788 242 P CB 0.606 32.316 31.700 0.017 0.000 0.904 243 W N 0.742 122.075 121.300 0.055 0.000 2.131 243 W HA 0.070 4.730 4.660 0.000 0.000 0.357 243 W C 0.929 177.544 176.519 0.160 0.000 1.312 243 W CA 0.300 57.724 57.345 0.131 0.000 1.334 243 W CB -0.425 29.187 29.460 0.253 0.000 1.238 243 W HN 0.183 nan 8.180 nan 0.000 0.626 244 K N 1.510 122.145 120.400 0.392 0.000 2.535 244 K HA 0.224 4.544 4.320 0.000 0.000 0.253 244 K C -0.536 176.110 176.600 0.076 0.000 0.953 244 K CA -1.136 55.270 56.287 0.199 0.000 0.863 244 K CB 1.743 34.306 32.500 0.105 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 4.435 4.320 0.000 0.000 0.278 245 K C -0.733 175.716 176.600 -0.252 0.000 1.018 245 K CA 0.626 56.677 56.287 -0.392 0.000 0.981 245 K CB 0.502 32.839 32.500 -0.273 0.000 0.933 245 K HN 0.486 nan 8.250 nan 0.000 0.477 246 T N 4.813 119.166 114.554 -0.335 0.000 3.365 246 T HA 0.159 4.509 4.350 0.000 0.000 0.290 246 T C -0.488 174.107 174.700 -0.175 0.000 0.941 246 T CA -0.667 61.347 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 -0.184 0.000 2.737 247 L HA -0.022 4.318 4.340 0.000 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 -0.164 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 4.476 125.591 121.223 -0.181 0.000 2.071 248 L HA -0.260 4.080 4.340 0.000 0.000 0.244 248 L C 1.257 178.054 176.870 -0.122 0.000 1.107 248 L CA 2.208 56.925 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 -0.917 119.344 120.400 -0.231 0.000 2.208 249 K HA 0.337 4.657 4.320 0.000 0.000 0.247 249 K C -0.090 176.413 176.600 -0.162 0.000 0.953 249 K CA -0.512 55.682 56.287 -0.155 0.000 0.837 249 K CB 1.178 33.556 32.500 -0.203 0.000 1.131 249 K HN 0.199 nan 8.250 nan 0.000 0.431 250 E N 1.013 121.151 120.200 -0.104 0.000 2.320 250 E HA 0.031 4.381 4.350 0.000 0.000 0.189 250 E C -0.834 175.697 176.600 -0.115 0.000 1.100 250 E CA 0.166 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 0.481 nan 8.360 nan 0.000 0.454 251 E N 0.534 120.621 120.200 -0.189 0.000 2.369 251 E HA 0.293 4.643 4.350 0.000 0.000 0.270 251 E C -0.781 175.640 176.600 -0.297 0.000 0.909 251 E CA -0.804 55.479 56.400 -0.195 0.000 0.775 251 E CB 1.879 31.472 29.700 -0.179 0.000 1.270 251 E HN -0.080 nan 8.360 nan 0.000 0.445 252 K N 1.202 121.487 120.400 -0.193 0.000 2.237 252 K HA 0.273 4.593 4.320 0.000 0.000 0.270 252 K C -0.685 175.795 176.600 -0.200 0.000 1.015 252 K CA -0.254 55.951 56.287 -0.136 0.000 0.949 252 K CB 0.453 32.929 32.500 -0.040 0.000 0.976 252 K HN 0.247 nan 8.250 nan 0.000 0.472 253 F N 3.209 123.109 119.950 -0.084 0.000 2.429 253 F HA 0.124 4.651 4.527 -0.000 0.000 0.348 253 F C -0.948 174.809 175.800 -0.072 0.000 1.109 253 F CA -2.171 55.787 58.000 -0.070 0.000 1.232 253 F CB 0.293 39.232 39.000 -0.101 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 -0.573 176.735 177.300 0.013 0.000 1.166 254 P CA 1.293 64.416 63.100 0.038 0.000 0.760 254 P CB -0.021 31.703 31.700 0.039 0.000 0.815 255 D N -2.897 117.502 120.400 -0.001 0.000 2.842 255 D HA 0.076 4.716 4.640 0.000 0.000 0.248 255 D C -0.898 175.282 176.300 -0.199 0.000 1.140 255 D CA -0.580 53.372 54.000 -0.081 0.000 0.728 255 D CB 0.882 41.641 40.800 -0.068 0.000 1.595 255 D HN -0.372 nan 8.370 nan 0.000 0.450 256 V N 2.495 122.225 119.914 -0.308 0.000 2.902 256 V HA 0.003 4.123 4.120 0.000 0.000 0.297 256 V C 0.542 176.119 176.094 -0.861 0.000 1.230 256 V CA 0.565 62.543 62.300 -0.537 0.000 1.344 256 V CB -0.155 31.278 31.823 -0.650 0.000 0.889 256 V HN 0.388 nan 8.190 nan 0.000 0.515 257 L N 3.625 124.387 121.223 -0.768 0.000 2.343 257 L HA 0.358 4.698 4.340 0.000 0.000 0.275 257 L C 0.330 176.770 176.870 -0.717 0.000 1.056 257 L CA -0.150 54.238 54.840 -0.753 0.000 0.804 257 L CB 1.401 43.099 42.059 -0.602 0.000 1.203 257 L HN 0.743 nan 8.230 nan 0.000 0.440 258 W N 0.161 121.355 121.300 -0.177 0.000 3.653 258 W HA 0.253 4.913 4.660 0.000 0.000 0.226 258 W C 0.823 177.252 176.519 -0.150 0.000 0.999 258 W CA -0.559 56.696 57.345 -0.151 0.000 2.473 258 W CB 0.182 29.568 29.460 -0.123 0.000 1.228 258 W HN 0.243 nan 8.180 nan 0.000 0.616 259 R N 1.130 121.708 120.500 0.129 0.000 2.532 259 R HA 0.638 4.978 4.340 0.000 0.000 0.272 259 R C -0.735 175.511 176.300 -0.090 0.000 1.032 259 R CA -0.344 55.766 56.100 0.018 0.000 1.089 259 R CB 1.089 31.411 30.300 0.036 0.000 1.098 259 R HN 0.109 nan 8.270 nan 0.000 0.526 260 A N 0.904 123.654 122.820 -0.116 0.000 2.684 260 A HA 0.287 4.607 4.320 0.000 0.000 0.289 260 A C -0.816 176.617 177.584 -0.251 0.000 1.139 260 A CA -0.398 51.498 52.037 -0.235 0.000 0.793 260 A CB 1.128 19.957 19.000 -0.285 0.000 1.334 260 A HN 0.476 nan 8.150 nan 0.000 0.408 261 S N 1.448 117.016 115.700 -0.219 0.000 2.482 261 S HA 0.730 5.200 4.470 0.000 0.000 0.303 261 S C -0.681 173.836 174.600 -0.138 0.000 1.091 261 S CA -0.349 57.778 58.200 -0.120 0.000 1.057 261 S CB 0.511 63.719 63.200 0.014 0.000 1.031 261 S HN 0.548 nan 8.310 nan 0.000 0.485 262 W N 2.443 123.810 121.300 0.111 0.000 2.253 262 W HA 0.500 5.160 4.660 0.000 0.000 0.348 262 W C 0.843 177.425 176.519 0.106 0.000 1.229 262 W CA -0.698 56.715 57.345 0.114 0.000 1.335 262 W CB 0.947 30.499 29.460 0.153 0.000 1.165 262 W HN 0.716 nan 8.180 nan 0.000 0.631 263 S N 0.914 116.859 115.700 0.408 0.000 2.651 263 S HA 0.458 4.928 4.470 0.000 0.000 0.291 263 S C 0.346 175.068 174.600 0.202 0.000 1.141 263 S CA -0.764 57.578 58.200 0.236 0.000 1.027 263 S CB 1.082 64.389 63.200 0.178 0.000 1.043 263 S HN 0.546 nan 8.310 nan 0.000 0.530 264 L N 1.253 122.553 121.223 0.129 0.000 1.960 264 L HA 0.125 4.465 4.340 0.000 0.000 0.209 264 L C 1.744 178.656 176.870 0.071 0.000 1.090 264 L CA 0.866 55.762 54.840 0.094 0.000 0.759 264 L CB -0.671 41.414 42.059 0.045 0.000 0.892 264 L HN 0.736 nan 8.230 nan 0.000 0.436 265 S N -0.412 115.315 115.700 0.045 0.000 2.405 265 S HA 0.426 4.896 4.470 0.000 0.000 0.291 265 S C 0.506 175.133 174.600 0.045 0.000 1.137 265 S CA 0.354 58.573 58.200 0.033 0.000 1.061 265 S CB 0.078 63.284 63.200 0.011 0.000 1.001 265 S HN 0.618 nan 8.310 nan 0.000 0.507 266 G N 4.482 113.310 108.800 0.047 0.000 2.425 266 G HA2 -0.206 3.754 3.960 0.000 0.000 0.177 266 G HA3 -0.206 3.754 3.960 0.000 0.000 0.177 266 G C 0.351 175.297 174.900 0.076 0.000 0.999 266 G CA -0.022 45.112 45.100 0.057 0.000 0.723 266 G HN 0.929 nan 8.290 nan 0.000 0.491 267 N N -0.592 118.149 118.700 0.068 0.000 2.686 267 N HA -0.186 4.554 4.740 0.000 0.000 0.249 267 N C 0.424 176.108 175.510 0.290 0.000 1.082 267 N CA 1.080 54.154 53.050 0.039 0.000 0.725 267 N CB -0.936 37.440 38.487 -0.186 0.000 1.009 267 N HN 0.856 nan 8.380 nan 0.000 0.545 268 V N 0.079 120.197 119.914 0.339 0.000 2.953 268 V HA 0.422 4.542 4.120 0.000 0.000 0.304 268 V C 0.600 176.998 176.094 0.507 0.000 1.073 268 V CA -0.488 62.050 62.300 0.398 0.000 1.064 268 V CB 1.474 33.442 31.823 0.240 0.000 1.047 268 V HN 0.253 nan 8.190 nan 0.000 0.478 269 L N 2.869 124.312 121.223 0.366 0.000 2.362 269 L HA 0.856 5.196 4.340 0.000 0.000 0.275 269 L C -0.156 176.752 176.870 0.064 0.000 0.998 269 L CA -0.251 54.612 54.840 0.038 0.000 0.820 269 L CB 1.433 43.308 42.059 -0.307 0.000 1.270 269 L HN 0.757 nan 8.230 nan 0.000 0.415 270 A N 5.923 128.720 122.820 -0.038 0.000 2.318 270 A HA 0.796 5.116 4.320 0.000 0.000 0.324 270 A C -1.365 176.182 177.584 -0.063 0.000 1.170 270 A CA -0.501 51.545 52.037 0.016 0.000 0.810 270 A CB 0.801 19.814 19.000 0.021 0.000 1.198 270 A HN 0.696 nan 8.150 nan 0.000 0.484 271 L N 2.292 123.509 121.223 -0.011 0.000 2.342 271 L HA 0.318 4.658 4.340 0.000 0.000 0.276 271 L C 0.017 176.841 176.870 -0.076 0.000 0.997 271 L CA -0.409 54.361 54.840 -0.117 0.000 0.838 271 L CB 2.090 44.010 42.059 -0.230 0.000 1.224 271 L HN 0.669 nan 8.230 nan 0.000 0.416 272 S N 2.319 117.977 115.700 -0.070 0.000 3.869 272 S HA 0.225 4.695 4.470 0.000 0.000 0.241 272 S C 0.698 175.270 174.600 -0.046 0.000 1.363 272 S CA -0.526 57.671 58.200 -0.005 0.000 0.894 272 S CB 0.310 63.544 63.200 0.057 0.000 1.519 272 S HN 0.742 nan 8.310 nan 0.000 0.470 273 G N 1.001 109.726 108.800 -0.124 0.000 2.442 273 G HA2 0.418 4.378 3.960 0.000 0.000 0.249 273 G HA3 0.418 4.378 3.960 0.000 0.000 0.249 273 G C 0.837 175.649 174.900 -0.147 0.000 1.263 273 G CA -0.780 44.173 45.100 -0.245 0.000 0.846 273 G HN 0.630 nan 8.290 nan 0.000 0.555 274 G N 0.677 109.259 108.800 -0.362 0.000 3.337 274 G HA2 0.109 4.069 3.960 0.000 0.000 0.226 274 G HA3 0.109 4.069 3.960 0.000 0.000 0.226 274 G C 0.515 175.422 174.900 0.012 0.000 1.295 274 G CA 0.369 45.419 45.100 -0.083 0.000 1.427 274 G HN 0.698 nan 8.290 nan 0.000 0.535 275 D N -1.060 119.344 120.400 0.006 0.000 2.479 275 D HA 0.093 4.733 4.640 0.000 0.000 0.218 275 D C 0.684 177.011 176.300 0.046 0.000 1.177 275 D CA -0.666 53.352 54.000 0.030 0.000 0.830 275 D CB 0.214 41.033 40.800 0.030 0.000 1.014 275 D HN 0.166 nan 8.370 nan 0.000 0.503 276 N N -0.570 118.164 118.700 0.056 0.000 2.993 276 N HA -0.157 4.583 4.740 0.000 0.000 0.207 276 N C -0.371 175.164 175.510 0.042 0.000 0.916 276 N CA 1.275 54.353 53.050 0.048 0.000 1.033 276 N CB -0.736 37.775 38.487 0.039 0.000 1.028 276 N HN 0.339 nan 8.380 nan 0.000 0.565 277 K N -0.392 120.036 120.400 0.046 0.000 2.556 277 K HA 0.708 5.028 4.320 0.000 0.000 0.274 277 K C -1.728 174.901 176.600 0.049 0.000 0.966 277 K CA -0.660 55.653 56.287 0.043 0.000 0.865 277 K CB 1.719 34.244 32.500 0.041 0.000 1.444 277 K HN -0.131 nan 8.250 nan 0.000 0.433 278 V N 2.875 122.817 119.914 0.046 0.000 2.347 278 V HA 0.412 4.532 4.120 0.000 0.000 0.280 278 V C 0.089 176.228 176.094 0.076 0.000 1.021 278 V CA -0.525 61.806 62.300 0.052 0.000 0.847 278 V CB 0.791 32.637 31.823 0.038 0.000 0.990 278 V HN 0.942 nan 8.190 nan 0.000 0.444 279 T N 3.448 118.088 114.554 0.143 0.000 2.828 279 T HA 0.702 5.052 4.350 0.000 0.000 0.290 279 T C -0.478 174.328 174.700 0.177 0.000 1.019 279 T CA -0.522 61.698 62.100 0.200 0.000 1.031 279 T CB 0.982 70.203 68.868 0.588 0.000 1.001 279 T HN 0.383 nan 8.240 nan 0.000 0.531 280 L N 1.432 122.635 121.223 -0.033 0.000 2.441 280 L HA 0.486 4.826 4.340 0.000 0.000 0.270 280 L C -1.490 175.289 176.870 -0.152 0.000 0.973 280 L CA -0.789 54.068 54.840 0.030 0.000 0.842 280 L CB 1.554 43.613 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 5.247 4.660 -0.000 0.000 0.321 281 W C -0.284 176.464 176.519 0.381 0.000 1.037 281 W CA -0.781 56.698 57.345 0.222 0.000 1.220 281 W CB 1.496 31.080 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 0.518 0.000 2.267 282 K HA 0.625 4.945 4.320 0.000 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 0.437 0.000 0.824 282 K CB 2.668 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 1.903 121.984 120.200 -0.198 0.000 2.283 283 E HA 0.065 4.415 4.350 0.000 0.000 0.278 283 E C -0.870 175.504 176.600 -0.376 0.000 1.027 283 E CA -0.585 55.307 56.400 -0.846 0.000 0.843 283 E CB 0.789 29.567 29.700 -1.538 0.000 1.062 283 E HN 0.713 nan 8.360 nan 0.000 0.401 284 N N 2.535 121.050 118.700 -0.308 0.000 2.671 284 N HA 0.161 4.901 4.740 0.000 0.000 0.303 284 N C 0.213 175.634 175.510 -0.147 0.000 1.277 284 N CA -0.617 52.338 53.050 -0.159 0.000 0.933 284 N CB 0.295 38.730 38.487 -0.088 0.000 1.190 284 N HN 0.354 nan 8.380 nan 0.000 0.600 285 L N -0.730 120.442 121.223 -0.086 0.000 2.549 285 L HA 0.061 4.401 4.340 0.000 0.000 0.229 285 L C 1.735 178.571 176.870 -0.056 0.000 1.158 285 L CA 1.100 55.902 54.840 -0.063 0.000 0.842 285 L CB -0.728 41.308 42.059 -0.039 0.000 0.952 285 L HN 0.620 nan 8.230 nan 0.000 0.452 286 E N -0.074 120.088 120.200 -0.064 0.000 2.481 286 E HA 0.039 4.389 4.350 0.000 0.000 0.195 286 E C 1.851 178.418 176.600 -0.054 0.000 1.047 286 E CA 0.724 57.098 56.400 -0.043 0.000 0.867 286 E CB 0.198 29.881 29.700 -0.027 0.000 0.858 286 E HN 0.451 nan 8.360 nan 0.000 0.513 287 G N 1.611 110.346 108.800 -0.109 0.000 2.267 287 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 287 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 287 G C 0.415 175.198 174.900 -0.196 0.000 0.998 287 G CA 0.751 45.779 45.100 -0.121 0.000 0.620 287 G HN 0.283 nan 8.290 nan 0.000 0.529 288 K N -0.539 119.778 120.400 -0.140 0.000 2.098 288 K HA 0.516 4.836 4.320 0.000 0.000 0.257 288 K C -0.372 176.121 176.600 -0.178 0.000 0.999 288 K CA -0.642 55.625 56.287 -0.032 0.000 0.924 288 K CB 0.735 33.276 32.500 0.069 0.000 1.028 288 K HN 0.204 nan 8.250 nan 0.000 0.466 289 W N 0.978 122.382 121.300 0.173 0.000 2.449 289 W HA 0.378 5.038 4.660 0.000 0.000 0.331 289 W C 0.082 176.800 176.519 0.331 0.000 1.119 289 W CA -0.371 57.129 57.345 0.258 0.000 1.240 289 W CB 0.845 30.490 29.460 0.309 0.000 1.251 289 W HN 0.519 nan 8.180 nan 0.000 0.576 290 E N 3.338 123.813 120.200 0.458 0.000 2.317 290 E HA 0.403 4.753 4.350 0.000 0.000 0.270 290 E C -2.466 174.145 176.600 0.018 0.000 0.885 290 E CA -2.642 53.905 56.400 0.245 0.000 0.760 290 E CB 2.476 32.233 29.700 0.095 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 -1.404 175.707 177.300 -0.315 0.000 1.230 291 P CA -0.091 62.590 63.100 -0.699 0.000 0.776 291 P CB 1.325 32.481 31.700 -0.906 0.000 0.888 292 A N 2.204 124.869 122.820 -0.258 0.000 2.454 292 A HA 0.940 5.260 4.320 0.000 0.000 0.302 292 A C -0.124 177.392 177.584 -0.114 0.000 1.079 292 A CA -0.250 51.712 52.037 -0.124 0.000 0.731 292 A CB 1.765 20.738 19.000 -0.045 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 3.960 3.960 0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 0.000 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