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 1ynm_1_A DATA FIRST_RESID 7 DATA SEQUENCE GSKTAKDGFK NEKDIADRFE NWKENSEAQD WLVTMGHNLD EIKSVKAVVL DATA SEQUENCE SGYKSDINVQ VLVFYKDALD IHNIQVKLVS NKRGFNQIDK HWLAHYQEMW DATA SEQUENCE KFDDNLLRIL RHFTGELPPY HSNTKDKRRM FMTEFSQEEQ NIVLNWLEKN DATA SEQUENCE RVLVLTDILR GRGDFAAEWV LVAQKVSNNA RWILRNINEV LQHYGSGDIS DATA SEQUENCE LSPRGSINFG RVTIQRKGGD NGRETANMLQ FKIDPTELFD I 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 7 G C 0.000 174.833 174.900 -0.111 0.000 0.946 7 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 8 S N 1.002 116.614 115.700 -0.146 0.000 2.508 8 S HA 0.717 5.186 4.470 -0.001 0.000 0.284 8 S C 0.409 174.770 174.600 -0.399 0.000 1.192 8 S CA -0.615 57.430 58.200 -0.259 0.000 1.070 8 S CB 0.848 63.941 63.200 -0.179 0.000 1.004 8 S HN 0.507 nan 8.310 nan 0.000 0.493 9 K N 1.736 121.702 120.400 -0.723 0.000 2.720 9 K HA 0.571 4.891 4.320 -0.001 0.000 0.281 9 K C -0.233 176.066 176.600 -0.502 0.000 1.019 9 K CA -0.577 55.315 56.287 -0.659 0.000 1.088 9 K CB 0.431 32.397 32.500 -0.891 0.000 1.449 9 K HN 0.645 nan 8.250 nan 0.000 0.542 10 T N -0.612 113.841 114.554 -0.169 0.000 4.054 10 T HA 0.469 4.818 4.350 -0.001 0.000 0.353 10 T C -1.920 172.917 174.700 0.229 0.000 0.979 10 T CA -0.598 61.540 62.100 0.064 0.000 1.047 10 T CB 0.379 69.224 68.868 -0.039 0.000 1.121 10 T HN 0.547 nan 8.240 nan 0.000 0.469 11 A N 4.583 127.610 122.820 0.344 0.000 2.276 11 A HA 0.561 4.880 4.320 -0.001 0.000 0.300 11 A C 1.173 178.735 177.584 -0.037 0.000 1.235 11 A CA -0.643 51.457 52.037 0.106 0.000 0.867 11 A CB 0.422 19.365 19.000 -0.095 0.000 1.137 11 A HN 0.945 nan 8.150 nan 0.000 0.527 12 K N 1.317 121.688 120.400 -0.048 0.000 2.589 12 K HA -0.005 4.315 4.320 -0.001 0.000 0.192 12 K C -0.695 175.847 176.600 -0.097 0.000 1.029 12 K CA 0.947 57.199 56.287 -0.058 0.000 1.031 12 K CB 0.218 32.693 32.500 -0.041 0.000 0.821 12 K HN 0.594 nan 8.250 nan 0.000 0.502 13 D N 1.016 121.315 120.400 -0.168 0.000 2.417 13 D HA 0.093 4.733 4.640 -0.001 0.000 0.207 13 D C 0.941 177.100 176.300 -0.236 0.000 1.075 13 D CA 0.708 54.596 54.000 -0.186 0.000 0.851 13 D CB 0.693 41.369 40.800 -0.207 0.000 0.976 13 D HN 0.392 nan 8.370 nan 0.000 0.505 14 G N 0.983 109.586 108.800 -0.328 0.000 2.782 14 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.228 14 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.228 14 G C -0.886 173.687 174.900 -0.544 0.000 1.372 14 G CA -0.801 44.120 45.100 -0.299 0.000 0.862 14 G HN 0.186 nan 8.290 nan 0.000 0.547 15 F N 0.782 120.780 119.950 0.080 0.000 2.579 15 F HA 0.470 4.996 4.527 -0.001 0.000 0.325 15 F C 1.263 177.104 175.800 0.068 0.000 1.162 15 F CA -0.987 57.063 58.000 0.082 0.000 0.946 15 F CB 2.227 41.295 39.000 0.113 0.000 1.211 15 F HN 0.501 nan 8.300 nan 0.000 0.447 16 K N 2.121 122.657 120.400 0.227 0.000 1.975 16 K HA 0.040 4.359 4.320 -0.001 0.000 0.210 16 K C 0.135 176.819 176.600 0.140 0.000 1.041 16 K CA 1.323 57.696 56.287 0.144 0.000 0.942 16 K CB -0.026 32.534 32.500 0.101 0.000 0.729 16 K HN 0.804 nan 8.250 nan 0.000 0.439 17 N N -1.634 117.148 118.700 0.136 0.000 3.308 17 N HA 0.047 4.787 4.740 -0.001 0.000 0.276 17 N C -0.068 175.492 175.510 0.085 0.000 1.533 17 N CA -0.683 52.423 53.050 0.094 0.000 0.878 17 N CB 0.913 39.439 38.487 0.064 0.000 1.566 17 N HN -0.124 nan 8.380 nan 0.000 0.546 18 E N 0.012 120.240 120.200 0.047 0.000 2.114 18 E HA -0.251 4.098 4.350 -0.001 0.000 0.199 18 E C 0.831 177.468 176.600 0.061 0.000 1.008 18 E CA 1.730 58.151 56.400 0.033 0.000 0.810 18 E CB -0.125 29.580 29.700 0.009 0.000 0.739 18 E HN 0.448 nan 8.360 nan 0.000 0.456 19 K N 0.336 120.772 120.400 0.060 0.000 2.147 19 K HA -0.176 4.143 4.320 -0.001 0.000 0.205 19 K C 1.850 178.511 176.600 0.102 0.000 1.049 19 K CA 1.387 57.715 56.287 0.068 0.000 0.936 19 K CB -0.086 32.444 32.500 0.050 0.000 0.722 19 K HN 0.091 nan 8.250 nan 0.000 0.446 20 D N 1.154 121.627 120.400 0.121 0.000 2.097 20 D HA -0.094 4.546 4.640 -0.001 0.000 0.197 20 D C 1.716 178.150 176.300 0.222 0.000 0.984 20 D CA 0.946 55.041 54.000 0.158 0.000 0.826 20 D CB 0.065 40.975 40.800 0.182 0.000 0.973 20 D HN 0.084 nan 8.370 nan 0.000 0.460 21 I N 0.326 121.038 120.570 0.236 0.000 2.315 21 I HA -0.201 3.969 4.170 -0.001 0.000 0.248 21 I C 2.417 178.764 176.117 0.384 0.000 1.117 21 I CA 0.898 62.375 61.300 0.295 0.000 1.404 21 I CB -0.257 37.801 38.000 0.097 0.000 1.071 21 I HN 0.058 nan 8.210 nan 0.000 0.419 22 A N 0.633 123.613 122.820 0.267 0.000 1.877 22 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 22 A C 1.986 179.738 177.584 0.281 0.000 1.186 22 A CA 2.025 54.216 52.037 0.257 0.000 0.620 22 A CB -0.595 18.474 19.000 0.114 0.000 0.822 22 A HN 0.329 nan 8.150 nan 0.000 0.443 23 D N -0.639 119.882 120.400 0.201 0.000 2.144 23 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 23 D C 2.091 178.499 176.300 0.181 0.000 0.984 23 D CA 0.933 55.030 54.000 0.162 0.000 0.834 23 D CB -0.379 40.487 40.800 0.109 0.000 0.955 23 D HN 0.382 nan 8.370 nan 0.000 0.465 24 R N -0.529 120.092 120.500 0.201 0.000 2.127 24 R HA -0.126 4.214 4.340 -0.001 0.000 0.238 24 R C 2.313 178.682 176.300 0.115 0.000 1.134 24 R CA 0.757 56.928 56.100 0.119 0.000 0.975 24 R CB -0.292 30.097 30.300 0.148 0.000 0.865 24 R HN 0.218 nan 8.270 nan 0.000 0.447 25 F N 0.951 121.031 119.950 0.215 0.000 2.084 25 F HA -0.140 4.387 4.527 -0.001 0.000 0.296 25 F C 2.239 178.167 175.800 0.213 0.000 1.111 25 F CA 1.398 59.524 58.000 0.210 0.000 1.224 25 F CB -0.022 39.077 39.000 0.164 0.000 0.991 25 F HN 0.024 nan 8.300 nan 0.000 0.471 26 E N -0.485 119.937 120.200 0.370 0.000 2.338 26 E HA -0.135 4.214 4.350 -0.001 0.000 0.197 26 E C 0.318 177.082 176.600 0.274 0.000 1.007 26 E CA 0.619 57.192 56.400 0.288 0.000 0.849 26 E CB -0.214 29.591 29.700 0.175 0.000 0.774 26 E HN 0.405 nan 8.360 nan 0.000 0.506 27 N N 0.693 119.513 118.700 0.200 0.000 2.467 27 N HA 0.000 4.740 4.740 -0.001 0.000 0.278 27 N C 0.967 176.466 175.510 -0.019 0.000 1.306 27 N CA -0.130 52.944 53.050 0.040 0.000 0.905 27 N CB 0.104 38.590 38.487 -0.001 0.000 1.236 27 N HN 0.364 nan 8.380 nan 0.000 0.509 28 W N 1.604 122.864 121.300 -0.065 0.000 2.321 28 W HA -0.100 4.560 4.660 -0.001 0.000 0.306 28 W C 1.074 177.525 176.519 -0.114 0.000 1.217 28 W CA 0.507 57.774 57.345 -0.130 0.000 1.257 28 W CB -0.859 28.543 29.460 -0.097 0.000 1.145 28 W HN -0.071 nan 8.180 nan 0.000 0.509 29 K N 0.730 120.438 120.400 -1.154 0.000 2.052 29 K HA -0.209 4.110 4.320 -0.001 0.000 0.215 29 K C 1.303 177.617 176.600 -0.477 0.000 1.053 29 K CA 1.895 57.539 56.287 -1.072 0.000 0.934 29 K CB -0.624 31.324 32.500 -0.919 0.000 0.717 29 K HN 0.250 nan 8.250 nan 0.000 0.450 30 E N 0.887 120.890 120.200 -0.328 0.000 2.423 30 E HA 0.063 4.412 4.350 -0.001 0.000 0.198 30 E C -0.629 175.869 176.600 -0.170 0.000 1.038 30 E CA -0.116 56.160 56.400 -0.208 0.000 1.011 30 E CB -0.272 29.330 29.700 -0.163 0.000 1.118 30 E HN 0.170 nan 8.360 nan 0.000 0.451 31 N N -0.237 118.354 118.700 -0.182 0.000 2.480 31 N HA 0.030 4.770 4.740 -0.001 0.000 0.289 31 N C 0.480 175.850 175.510 -0.233 0.000 1.073 31 N CA -0.102 52.827 53.050 -0.201 0.000 0.885 31 N CB 1.586 39.945 38.487 -0.214 0.000 1.421 31 N HN -0.210 nan 8.380 nan 0.000 0.503 32 S N 2.936 118.504 115.700 -0.221 0.000 2.348 32 S HA -0.154 4.315 4.470 -0.001 0.000 0.221 32 S C 1.086 175.480 174.600 -0.343 0.000 1.033 32 S CA 1.733 59.814 58.200 -0.198 0.000 1.010 32 S CB -0.172 62.956 63.200 -0.120 0.000 0.891 32 S HN 0.674 nan 8.310 nan 0.000 0.442 33 E N 1.635 121.503 120.200 -0.554 0.000 2.038 33 E HA -0.034 4.315 4.350 -0.001 0.000 0.195 33 E C 2.406 177.909 176.600 -1.829 0.000 1.000 33 E CA 1.381 57.089 56.400 -1.154 0.000 0.803 33 E CB -0.732 28.142 29.700 -1.377 0.000 0.750 33 E HN 0.592 nan 8.360 nan 0.000 0.448 34 A N 0.805 122.724 122.820 -1.501 0.000 1.948 34 A HA -0.336 3.983 4.320 -0.001 0.000 0.220 34 A C 2.116 179.370 177.584 -0.551 0.000 1.177 34 A CA 1.964 53.310 52.037 -1.151 0.000 0.636 34 A CB -0.623 18.038 19.000 -0.565 0.000 0.815 34 A HN 0.252 nan 8.150 nan 0.000 0.449 35 Q N -0.479 119.125 119.800 -0.327 0.000 2.030 35 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 35 Q C 1.741 177.681 176.000 -0.099 0.000 0.986 35 Q CA 1.616 57.376 55.803 -0.071 0.000 0.843 35 Q CB -0.244 28.489 28.738 -0.007 0.000 0.904 35 Q HN 0.639 nan 8.270 nan 0.000 0.420 36 D N -0.466 119.819 120.400 -0.193 0.000 2.116 36 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 36 D C 1.656 178.007 176.300 0.085 0.000 0.998 36 D CA 1.083 55.076 54.000 -0.012 0.000 0.836 36 D CB -0.088 40.789 40.800 0.129 0.000 0.951 36 D HN 0.347 nan 8.370 nan 0.000 0.449 37 W N 1.422 122.663 121.300 -0.098 0.000 2.332 37 W HA -0.095 4.564 4.660 -0.001 0.000 0.321 37 W C 2.577 179.028 176.519 -0.113 0.000 1.219 37 W CA 0.158 57.420 57.345 -0.139 0.000 1.277 37 W CB -1.468 27.817 29.460 -0.292 0.000 1.161 37 W HN 0.038 nan 8.180 nan 0.000 0.476 38 L N -0.244 121.072 121.223 0.155 0.000 2.043 38 L HA -0.268 4.072 4.340 -0.001 0.000 0.212 38 L C 2.328 179.261 176.870 0.106 0.000 1.075 38 L CA 1.310 56.229 54.840 0.132 0.000 0.752 38 L CB -1.405 40.643 42.059 -0.018 0.000 0.891 38 L HN -0.189 nan 8.230 nan 0.000 0.432 39 V N -0.647 119.309 119.914 0.070 0.000 2.261 39 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 39 V C 2.544 178.640 176.094 0.003 0.000 1.047 39 V CA 2.435 64.772 62.300 0.061 0.000 1.015 39 V CB -0.885 30.980 31.823 0.069 0.000 0.642 39 V HN 0.475 nan 8.190 nan 0.000 0.446 40 T N 0.173 114.722 114.554 -0.008 0.000 2.721 40 T HA -0.245 4.105 4.350 -0.001 0.000 0.268 40 T C 1.390 175.879 174.700 -0.352 0.000 1.038 40 T CA 1.796 63.839 62.100 -0.096 0.000 1.145 40 T CB -0.352 68.486 68.868 -0.051 0.000 0.858 40 T HN 0.387 nan 8.240 nan 0.000 0.459 41 M N 0.563 119.882 119.600 -0.467 0.000 2.571 41 M HA 0.314 4.794 4.480 -0.001 0.000 0.235 41 M C 1.145 177.223 176.300 -0.369 0.000 1.216 41 M CA -0.049 54.829 55.300 -0.702 0.000 0.979 41 M CB 0.260 32.237 32.600 -1.038 0.000 1.616 41 M HN 0.323 nan 8.290 nan 0.000 0.469 42 G N 1.163 109.848 108.800 -0.192 0.000 2.291 42 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.271 42 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.271 42 G C -0.568 174.176 174.900 -0.260 0.000 1.099 42 G CA -0.378 44.629 45.100 -0.155 0.000 0.919 42 G HN 0.612 nan 8.290 nan 0.000 0.496 43 H N -0.214 118.872 119.070 0.027 0.000 2.589 43 H HA 0.357 4.913 4.556 -0.001 0.000 0.351 43 H C -0.473 174.880 175.328 0.043 0.000 1.074 43 H CA -0.845 55.227 56.048 0.040 0.000 1.203 43 H CB 1.714 31.466 29.762 -0.017 0.000 1.558 43 H HN 0.230 nan 8.280 nan 0.000 0.522 44 N N 3.831 122.661 118.700 0.216 0.000 2.414 44 N HA 0.049 4.789 4.740 -0.001 0.000 0.256 44 N C 1.366 176.973 175.510 0.162 0.000 1.029 44 N CA -0.153 52.999 53.050 0.169 0.000 0.948 44 N CB 0.772 39.364 38.487 0.175 0.000 1.102 44 N HN 0.567 nan 8.380 nan 0.000 0.496 45 L N 2.231 123.541 121.223 0.144 0.000 2.034 45 L HA -0.255 4.084 4.340 -0.001 0.000 0.217 45 L C 1.199 178.214 176.870 0.241 0.000 1.077 45 L CA 1.358 56.301 54.840 0.170 0.000 0.769 45 L CB -0.270 41.943 42.059 0.258 0.000 0.890 45 L HN 0.496 nan 8.230 nan 0.000 0.435 46 D N -0.114 120.431 120.400 0.242 0.000 2.403 46 D HA -0.130 4.509 4.640 -0.001 0.000 0.227 46 D C 1.631 178.159 176.300 0.380 0.000 0.995 46 D CA 0.864 55.036 54.000 0.288 0.000 0.928 46 D CB 0.016 40.943 40.800 0.211 0.000 0.887 46 D HN 0.607 nan 8.370 nan 0.000 0.529 47 E N -0.103 120.276 120.200 0.297 0.000 2.413 47 E HA 0.144 4.493 4.350 -0.001 0.000 0.203 47 E C 0.704 177.236 176.600 -0.113 0.000 0.957 47 E CA -0.179 56.412 56.400 0.318 0.000 0.950 47 E CB 0.840 30.757 29.700 0.361 0.000 0.957 47 E HN 0.212 nan 8.360 nan 0.000 0.497 48 I N 2.647 123.087 120.570 -0.217 0.000 2.587 48 I HA -0.053 4.116 4.170 -0.001 0.000 0.284 48 I C 1.346 177.098 176.117 -0.608 0.000 1.134 48 I CA 0.351 61.333 61.300 -0.530 0.000 1.410 48 I CB 0.722 38.207 38.000 -0.858 0.000 1.392 48 I HN 0.025 nan 8.210 nan 0.000 0.545 49 K N 3.956 123.851 120.400 -0.841 0.000 2.159 49 K HA 0.118 4.438 4.320 -0.001 0.000 0.210 49 K C 0.747 177.246 176.600 -0.168 0.000 1.026 49 K CA 0.251 56.076 56.287 -0.770 0.000 0.959 49 K CB 0.472 32.455 32.500 -0.863 0.000 0.890 49 K HN 0.577 nan 8.250 nan 0.000 0.459 50 S N -0.349 115.235 115.700 -0.192 0.000 2.634 50 S HA 0.566 5.036 4.470 -0.001 0.000 0.296 50 S C -1.821 172.701 174.600 -0.130 0.000 1.104 50 S CA -0.712 57.460 58.200 -0.046 0.000 0.920 50 S CB 1.943 65.119 63.200 -0.040 0.000 1.111 50 S HN 0.079 nan 8.310 nan 0.000 0.493 51 V N 3.667 123.561 119.914 -0.033 0.000 2.610 51 V HA 0.607 4.726 4.120 -0.001 0.000 0.298 51 V C -1.100 174.991 176.094 -0.004 0.000 1.067 51 V CA -0.561 61.684 62.300 -0.093 0.000 0.894 51 V CB 1.471 33.199 31.823 -0.159 0.000 1.015 51 V HN 0.946 nan 8.190 nan 0.000 0.432 52 K N 5.312 125.680 120.400 -0.054 0.000 2.182 52 K HA 0.884 5.203 4.320 -0.001 0.000 0.262 52 K C -0.609 175.949 176.600 -0.069 0.000 0.957 52 K CA -0.243 56.025 56.287 -0.033 0.000 0.842 52 K CB 1.872 34.346 32.500 -0.043 0.000 1.099 52 K HN 0.908 nan 8.250 nan 0.000 0.438 53 A N 3.910 126.708 122.820 -0.037 0.000 2.363 53 A HA 0.436 4.756 4.320 -0.001 0.000 0.296 53 A C -1.235 176.315 177.584 -0.057 0.000 1.237 53 A CA -0.690 51.295 52.037 -0.086 0.000 0.773 53 A CB 1.066 20.054 19.000 -0.020 0.000 1.153 53 A HN 0.431 nan 8.150 nan 0.000 0.473 54 V N 3.188 123.048 119.914 -0.090 0.000 2.427 54 V HA 0.295 4.414 4.120 -0.001 0.000 0.286 54 V C 0.174 176.209 176.094 -0.099 0.000 1.034 54 V CA -0.571 61.682 62.300 -0.077 0.000 0.893 54 V CB 1.652 33.427 31.823 -0.080 0.000 0.982 54 V HN 0.601 nan 8.190 nan 0.000 0.452 55 V N 6.879 126.752 119.914 -0.068 0.000 2.455 55 V HA 0.299 4.419 4.120 -0.001 0.000 0.273 55 V C 0.236 176.277 176.094 -0.088 0.000 1.045 55 V CA -0.089 62.170 62.300 -0.068 0.000 0.976 55 V CB 0.959 32.763 31.823 -0.031 0.000 0.993 55 V HN 0.586 nan 8.190 nan 0.000 0.475 56 L N 3.828 124.981 121.223 -0.116 0.000 2.399 56 L HA 0.638 4.978 4.340 -0.001 0.000 0.265 56 L C 0.307 177.167 176.870 -0.016 0.000 1.089 56 L CA -0.120 54.658 54.840 -0.104 0.000 0.802 56 L CB 1.650 43.567 42.059 -0.237 0.000 1.180 56 L HN 0.607 nan 8.230 nan 0.000 0.454 57 S N -0.311 115.403 115.700 0.022 0.000 2.619 57 S HA 0.617 5.086 4.470 -0.001 0.000 0.280 57 S C 0.176 174.628 174.600 -0.247 0.000 1.150 57 S CA 0.219 58.377 58.200 -0.070 0.000 0.978 57 S CB 1.344 64.502 63.200 -0.070 0.000 1.041 57 S HN 0.998 nan 8.310 nan 0.000 0.485 58 G N 2.734 111.381 108.800 -0.254 0.000 2.132 58 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.228 58 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.228 58 G C -0.582 173.989 174.900 -0.548 0.000 1.000 58 G CA 0.336 45.193 45.100 -0.405 0.000 0.693 58 G HN 0.644 nan 8.290 nan 0.000 0.515 59 Y N -1.669 118.626 120.300 -0.008 0.000 2.638 59 Y HA 0.638 5.188 4.550 -0.001 0.000 0.339 59 Y C 1.108 177.026 175.900 0.030 0.000 1.084 59 Y CA -1.314 56.810 58.100 0.039 0.000 1.068 59 Y CB 0.787 39.274 38.460 0.045 0.000 1.294 59 Y HN -0.171 nan 8.280 nan 0.000 0.480 60 K N -0.106 120.438 120.400 0.241 0.000 2.439 60 K HA 0.122 4.441 4.320 -0.001 0.000 0.197 60 K C -0.106 176.560 176.600 0.110 0.000 1.041 60 K CA 0.378 56.749 56.287 0.140 0.000 0.970 60 K CB -0.167 32.408 32.500 0.125 0.000 0.773 60 K HN 0.409 nan 8.250 nan 0.000 0.479 61 S N 1.343 117.122 115.700 0.131 0.000 2.525 61 S HA 0.221 4.690 4.470 -0.001 0.000 0.290 61 S C 0.343 174.954 174.600 0.018 0.000 1.152 61 S CA -0.787 57.451 58.200 0.063 0.000 1.072 61 S CB 1.735 64.971 63.200 0.060 0.000 1.027 61 S HN 0.101 nan 8.310 nan 0.000 0.500 62 D N 0.869 121.259 120.400 -0.016 0.000 2.380 62 D HA 0.235 4.875 4.640 -0.001 0.000 0.212 62 D C 0.065 176.319 176.300 -0.078 0.000 1.021 62 D CA 0.758 54.735 54.000 -0.038 0.000 0.884 62 D CB 0.599 41.380 40.800 -0.031 0.000 1.001 62 D HN 0.391 nan 8.370 nan 0.000 0.506 63 I N 1.040 121.553 120.570 -0.095 0.000 2.499 63 I HA 0.190 4.360 4.170 -0.001 0.000 0.288 63 I C -0.634 175.384 176.117 -0.164 0.000 1.048 63 I CA -0.835 60.383 61.300 -0.137 0.000 1.062 63 I CB 2.151 40.062 38.000 -0.148 0.000 1.238 63 I HN -0.321 nan 8.210 nan 0.000 0.426 64 N N 5.629 124.218 118.700 -0.184 0.000 2.589 64 N HA 0.337 5.077 4.740 -0.001 0.000 0.232 64 N C -1.090 174.314 175.510 -0.176 0.000 1.015 64 N CA -0.306 52.661 53.050 -0.139 0.000 0.931 64 N CB 0.930 39.338 38.487 -0.132 0.000 1.150 64 N HN 0.307 nan 8.380 nan 0.000 0.512 65 V N 3.458 123.229 119.914 -0.238 0.000 2.461 65 V HA 0.220 4.340 4.120 -0.001 0.000 0.275 65 V C 0.086 176.037 176.094 -0.238 0.000 1.047 65 V CA -0.287 61.808 62.300 -0.342 0.000 0.955 65 V CB 1.021 32.487 31.823 -0.595 0.000 0.988 65 V HN 0.594 nan 8.190 nan 0.000 0.471 66 Q N 3.650 123.324 119.800 -0.209 0.000 2.341 66 Q HA 0.577 4.916 4.340 -0.001 0.000 0.268 66 Q C -1.197 174.674 176.000 -0.216 0.000 1.013 66 Q CA -0.483 55.206 55.803 -0.190 0.000 0.798 66 Q CB 2.415 31.079 28.738 -0.124 0.000 1.253 66 Q HN 0.611 nan 8.270 nan 0.000 0.457 67 V N 3.911 123.663 119.914 -0.270 0.000 2.357 67 V HA 0.319 4.438 4.120 -0.001 0.000 0.284 67 V C -0.341 175.581 176.094 -0.286 0.000 1.018 67 V CA -0.686 61.416 62.300 -0.330 0.000 0.841 67 V CB 1.399 32.920 31.823 -0.503 0.000 0.991 67 V HN 0.701 nan 8.190 nan 0.000 0.437 68 L N 5.761 126.815 121.223 -0.281 0.000 2.260 68 L HA 0.593 4.932 4.340 -0.001 0.000 0.289 68 L C -0.391 176.252 176.870 -0.379 0.000 1.057 68 L CA -0.168 54.517 54.840 -0.258 0.000 0.811 68 L CB 1.536 43.481 42.059 -0.189 0.000 1.184 68 L HN 0.531 nan 8.230 nan 0.000 0.429 69 V N 5.040 124.713 119.914 -0.401 0.000 2.630 69 V HA 0.248 4.367 4.120 -0.001 0.000 0.305 69 V C 0.723 176.542 176.094 -0.458 0.000 1.046 69 V CA -0.183 61.777 62.300 -0.567 0.000 0.934 69 V CB 1.943 33.308 31.823 -0.763 0.000 1.003 69 V HN 0.752 nan 8.190 nan 0.000 0.451 70 F N 4.004 123.805 119.950 -0.248 0.000 2.065 70 F HA -0.274 4.253 4.527 -0.001 0.000 0.298 70 F C 2.031 177.807 175.800 -0.040 0.000 1.112 70 F CA 2.774 60.719 58.000 -0.092 0.000 1.212 70 F CB -0.599 38.410 39.000 0.015 0.000 0.975 70 F HN 0.861 nan 8.300 nan 0.000 0.476 71 Y N 1.380 121.818 120.300 0.230 0.000 2.114 71 Y HA -0.145 4.404 4.550 -0.001 0.000 0.282 71 Y C 1.095 177.052 175.900 0.094 0.000 1.165 71 Y CA 0.799 58.982 58.100 0.137 0.000 1.148 71 Y CB -1.143 37.383 38.460 0.109 0.000 0.972 71 Y HN -0.003 nan 8.280 nan 0.000 0.504 72 K N 0.123 120.619 120.400 0.160 0.000 2.346 72 K HA 0.242 4.562 4.320 -0.001 0.000 0.238 72 K C -0.602 176.013 176.600 0.025 0.000 1.039 72 K CA -0.385 55.980 56.287 0.130 0.000 0.861 72 K CB 1.554 34.167 32.500 0.187 0.000 1.278 72 K HN -0.067 nan 8.250 nan 0.000 0.460 73 D N 0.016 120.435 120.400 0.032 0.000 2.349 73 D HA 0.093 4.733 4.640 -0.001 0.000 0.215 73 D C 0.355 176.646 176.300 -0.015 0.000 1.016 73 D CA 0.263 54.267 54.000 0.007 0.000 0.870 73 D CB 0.409 41.220 40.800 0.018 0.000 0.917 73 D HN 0.575 nan 8.370 nan 0.000 0.524 74 A N 0.468 123.281 122.820 -0.012 0.000 2.269 74 A HA 0.574 4.893 4.320 -0.001 0.000 0.319 74 A C -0.426 177.123 177.584 -0.058 0.000 1.110 74 A CA -0.500 51.523 52.037 -0.024 0.000 0.847 74 A CB 0.636 19.636 19.000 -0.000 0.000 1.161 74 A HN 0.041 nan 8.150 nan 0.000 0.497 75 L N -0.158 121.025 121.223 -0.067 0.000 2.330 75 L HA 0.567 4.906 4.340 -0.001 0.000 0.271 75 L C -0.569 176.245 176.870 -0.094 0.000 1.013 75 L CA -0.813 53.965 54.840 -0.103 0.000 0.816 75 L CB 0.777 42.764 42.059 -0.119 0.000 1.287 75 L HN 0.417 nan 8.230 nan 0.000 0.435 76 D N 1.726 122.053 120.400 -0.120 0.000 2.225 76 D HA 0.498 5.138 4.640 -0.001 0.000 0.248 76 D C -0.444 175.633 176.300 -0.371 0.000 1.096 76 D CA 0.150 54.055 54.000 -0.157 0.000 0.863 76 D CB 1.934 42.728 40.800 -0.010 0.000 1.156 76 D HN 0.401 nan 8.370 nan 0.000 0.450 77 I N 3.289 123.676 120.570 -0.305 0.000 2.339 77 I HA 0.141 4.310 4.170 -0.001 0.000 0.290 77 I C -0.314 175.692 176.117 -0.185 0.000 0.994 77 I CA -0.698 60.450 61.300 -0.254 0.000 1.191 77 I CB 1.081 39.029 38.000 -0.086 0.000 1.343 77 I HN 0.148 nan 8.210 nan 0.000 0.458 78 H N 5.023 124.124 119.070 0.050 0.000 2.539 78 H HA 0.379 4.934 4.556 -0.001 0.000 0.332 78 H C -0.899 174.471 175.328 0.069 0.000 1.031 78 H CA -0.939 55.176 56.048 0.112 0.000 1.206 78 H CB 1.121 30.926 29.762 0.072 0.000 1.446 78 H HN 0.501 nan 8.280 nan 0.000 0.496 79 N N 3.644 122.505 118.700 0.269 0.000 2.426 79 N HA 0.344 5.083 4.740 -0.001 0.000 0.257 79 N C -0.299 175.320 175.510 0.182 0.000 1.002 79 N CA -0.280 52.870 53.050 0.167 0.000 0.942 79 N CB 1.458 40.050 38.487 0.175 0.000 1.112 79 N HN 0.404 nan 8.380 nan 0.000 0.499 80 I N 1.274 121.894 120.570 0.084 0.000 2.493 80 I HA 0.240 4.409 4.170 -0.001 0.000 0.298 80 I C -0.024 176.111 176.117 0.030 0.000 0.998 80 I CA -0.839 60.511 61.300 0.084 0.000 1.137 80 I CB 1.865 39.868 38.000 0.005 0.000 1.310 80 I HN 0.417 nan 8.210 nan 0.000 0.445 81 Q N 4.893 124.717 119.800 0.041 0.000 2.290 81 Q HA 0.547 4.886 4.340 -0.001 0.000 0.259 81 Q C -1.705 174.283 176.000 -0.021 0.000 0.941 81 Q CA -0.578 55.234 55.803 0.014 0.000 0.912 81 Q CB 1.896 30.651 28.738 0.027 0.000 1.244 81 Q HN 0.535 nan 8.270 nan 0.000 0.441 82 V N 4.205 124.094 119.914 -0.042 0.000 2.459 82 V HA 0.434 4.553 4.120 -0.001 0.000 0.295 82 V C -0.730 175.330 176.094 -0.058 0.000 1.029 82 V CA -0.722 61.534 62.300 -0.074 0.000 0.874 82 V CB 1.748 33.516 31.823 -0.092 0.000 0.985 82 V HN 0.675 nan 8.190 nan 0.000 0.438 83 K N 4.655 125.014 120.400 -0.067 0.000 2.559 83 K HA 0.566 4.886 4.320 -0.001 0.000 0.249 83 K C -1.044 175.529 176.600 -0.045 0.000 0.958 83 K CA -0.150 56.104 56.287 -0.055 0.000 0.901 83 K CB 1.193 33.650 32.500 -0.072 0.000 1.124 83 K HN 0.550 nan 8.250 nan 0.000 0.437 84 L N 3.767 124.978 121.223 -0.020 0.000 2.281 84 L HA 0.421 4.761 4.340 -0.001 0.000 0.285 84 L C -0.178 176.715 176.870 0.038 0.000 1.074 84 L CA -0.918 53.932 54.840 0.017 0.000 0.817 84 L CB 0.948 43.027 42.059 0.033 0.000 1.168 84 L HN 0.194 nan 8.230 nan 0.000 0.434 85 V N 2.265 122.223 119.914 0.073 0.000 2.850 85 V HA 0.409 4.529 4.120 -0.001 0.000 0.315 85 V C 0.525 176.689 176.094 0.117 0.000 1.064 85 V CA -0.414 61.932 62.300 0.078 0.000 0.979 85 V CB 2.073 33.943 31.823 0.079 0.000 1.039 85 V HN 0.966 nan 8.190 nan 0.000 0.452 86 S N 1.748 117.507 115.700 0.097 0.000 2.481 86 S HA 0.159 4.628 4.470 -0.001 0.000 0.267 86 S C 0.836 175.508 174.600 0.119 0.000 1.174 86 S CA 0.233 58.493 58.200 0.100 0.000 1.027 86 S CB 0.218 63.464 63.200 0.077 0.000 1.117 86 S HN 0.752 nan 8.310 nan 0.000 0.495 87 N N -0.262 118.497 118.700 0.099 0.000 2.280 87 N HA 0.150 4.889 4.740 -0.001 0.000 0.192 87 N C -0.516 175.048 175.510 0.089 0.000 1.109 87 N CA -0.052 53.058 53.050 0.100 0.000 0.855 87 N CB 0.006 38.540 38.487 0.078 0.000 0.974 87 N HN 0.437 nan 8.380 nan 0.000 0.482 88 K N 0.653 121.101 120.400 0.079 0.000 2.281 88 K HA 0.379 4.698 4.320 -0.001 0.000 0.242 88 K C -0.531 176.104 176.600 0.058 0.000 0.971 88 K CA -0.882 55.446 56.287 0.068 0.000 0.834 88 K CB 1.508 34.044 32.500 0.061 0.000 1.181 88 K HN -0.062 nan 8.250 nan 0.000 0.435 89 R N 0.841 121.369 120.500 0.047 0.000 2.570 89 R HA 0.220 4.559 4.340 -0.001 0.000 0.277 89 R C 0.235 176.541 176.300 0.010 0.000 1.039 89 R CA 0.209 56.315 56.100 0.009 0.000 1.065 89 R CB 0.427 30.737 30.300 0.016 0.000 0.964 89 R HN 0.926 nan 8.270 nan 0.000 0.428 90 G N 1.399 110.162 108.800 -0.062 0.000 2.608 90 G HA2 0.553 4.513 3.960 -0.001 0.000 0.291 90 G HA3 0.553 4.513 3.960 -0.001 0.000 0.291 90 G C -1.756 173.065 174.900 -0.132 0.000 1.425 90 G CA -0.687 44.418 45.100 0.009 0.000 0.787 90 G HN 0.288 nan 8.290 nan 0.000 0.484 91 F N 0.726 120.704 119.950 0.047 0.000 2.482 91 F HA 0.470 4.997 4.527 -0.001 0.000 0.331 91 F C 0.583 176.399 175.800 0.027 0.000 1.115 91 F CA -0.555 57.471 58.000 0.044 0.000 0.955 91 F CB 2.219 41.252 39.000 0.055 0.000 1.136 91 F HN 0.290 nan 8.300 nan 0.000 0.452 92 N N 2.166 120.959 118.700 0.154 0.000 2.370 92 N HA 0.236 4.975 4.740 -0.001 0.000 0.303 92 N C -1.246 174.327 175.510 0.106 0.000 1.103 92 N CA -1.020 52.084 53.050 0.090 0.000 0.848 92 N CB 1.986 40.482 38.487 0.016 0.000 1.235 92 N HN 0.602 nan 8.380 nan 0.000 0.496 93 Q N 1.919 121.766 119.800 0.078 0.000 2.314 93 Q HA 0.176 4.515 4.340 -0.001 0.000 0.258 93 Q C 0.340 176.380 176.000 0.067 0.000 0.954 93 Q CA -0.019 55.834 55.803 0.085 0.000 0.890 93 Q CB 0.611 29.378 28.738 0.048 0.000 1.210 93 Q HN 0.769 nan 8.270 nan 0.000 0.410 94 I N -0.856 119.776 120.570 0.103 0.000 4.327 94 I HA 0.529 4.699 4.170 -0.001 0.000 0.331 94 I C -0.252 175.925 176.117 0.101 0.000 1.348 94 I CA -0.301 61.040 61.300 0.068 0.000 1.152 94 I CB 0.891 38.911 38.000 0.033 0.000 1.151 94 I HN 0.426 nan 8.210 nan 0.000 0.410 95 D N 1.981 122.484 120.400 0.171 0.000 2.738 95 D HA 0.269 4.909 4.640 -0.001 0.000 0.229 95 D C -1.826 174.677 176.300 0.338 0.000 1.200 95 D CA -0.347 53.791 54.000 0.231 0.000 0.746 95 D CB 2.605 43.528 40.800 0.204 0.000 1.597 95 D HN 0.180 nan 8.370 nan 0.000 0.471 96 K N 3.093 123.623 120.400 0.217 0.000 2.587 96 K HA 0.348 4.667 4.320 -0.001 0.000 0.256 96 K C -1.882 174.531 176.600 -0.312 0.000 0.974 96 K CA -0.511 55.838 56.287 0.105 0.000 0.855 96 K CB 1.189 33.643 32.500 -0.076 0.000 1.292 96 K HN 0.525 nan 8.250 nan 0.000 0.444 97 H N 1.495 120.549 119.070 -0.027 0.000 2.933 97 H HA 0.225 4.781 4.556 -0.001 0.000 0.310 97 H C -0.966 174.286 175.328 -0.127 0.000 1.351 97 H CA -0.807 55.030 56.048 -0.352 0.000 1.137 97 H CB 0.825 30.095 29.762 -0.820 0.000 1.853 97 H HN 0.482 nan 8.280 nan 0.000 0.539 98 W N 1.099 122.439 121.300 0.065 0.000 2.202 98 W HA 0.034 4.693 4.660 -0.001 0.000 0.332 98 W C 1.204 177.829 176.519 0.177 0.000 1.263 98 W CA -0.727 56.673 57.345 0.093 0.000 1.223 98 W CB 0.619 30.097 29.460 0.030 0.000 1.128 98 W HN 0.367 nan 8.180 nan 0.000 0.573 99 L N 3.008 124.552 121.223 0.535 0.000 2.043 99 L HA -0.289 4.050 4.340 -0.001 0.000 0.212 99 L C 2.395 179.479 176.870 0.358 0.000 1.075 99 L CA 2.234 57.368 54.840 0.490 0.000 0.752 99 L CB -1.954 40.308 42.059 0.338 0.000 0.891 99 L HN 0.722 nan 8.230 nan 0.000 0.432 100 A N -1.069 121.885 122.820 0.223 0.000 1.903 100 A HA -0.354 3.965 4.320 -0.001 0.000 0.219 100 A C 2.282 179.866 177.584 0.001 0.000 1.191 100 A CA 2.200 54.286 52.037 0.081 0.000 0.638 100 A CB -1.030 17.993 19.000 0.038 0.000 0.823 100 A HN 0.649 nan 8.150 nan 0.000 0.451 101 H N -1.957 117.050 119.070 -0.106 0.000 2.319 101 H HA -0.231 4.324 4.556 -0.001 0.000 0.297 101 H C 1.805 176.844 175.328 -0.482 0.000 1.097 101 H CA 2.518 58.370 56.048 -0.327 0.000 1.285 101 H CB -0.383 29.099 29.762 -0.466 0.000 1.368 101 H HN 0.544 nan 8.280 nan 0.000 0.495 102 Y N 0.460 120.631 120.300 -0.215 0.000 2.224 102 Y HA -0.203 4.347 4.550 -0.001 0.000 0.289 102 Y C 3.025 178.644 175.900 -0.467 0.000 1.146 102 Y CA 1.601 59.404 58.100 -0.496 0.000 1.182 102 Y CB -0.618 37.786 38.460 -0.094 0.000 0.983 102 Y HN 0.428 nan 8.280 nan 0.000 0.524 103 Q N 0.393 120.014 119.800 -0.297 0.000 2.079 103 Q HA -0.217 4.123 4.340 -0.001 0.000 0.200 103 Q C 2.356 178.041 176.000 -0.525 0.000 0.974 103 Q CA 1.517 56.770 55.803 -0.916 0.000 0.840 103 Q CB -0.154 28.138 28.738 -0.744 0.000 0.898 103 Q HN 0.509 nan 8.270 nan 0.000 0.430 104 E N 0.439 120.412 120.200 -0.378 0.000 2.085 104 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 104 E C 1.851 178.270 176.600 -0.301 0.000 0.994 104 E CA 1.430 57.651 56.400 -0.298 0.000 0.801 104 E CB -0.178 29.357 29.700 -0.276 0.000 0.743 104 E HN 0.477 nan 8.360 nan 0.000 0.453 105 M N -1.052 118.279 119.600 -0.448 0.000 2.334 105 M HA -0.065 4.414 4.480 -0.001 0.000 0.266 105 M C 0.989 177.257 176.300 -0.053 0.000 1.082 105 M CA 1.043 56.105 55.300 -0.396 0.000 1.141 105 M CB 0.140 32.276 32.600 -0.773 0.000 1.380 105 M HN 0.129 nan 8.290 nan 0.000 0.440 106 W N 0.277 121.571 121.300 -0.009 0.000 3.058 106 W HA 0.286 4.946 4.660 -0.001 0.000 0.306 106 W C 0.082 176.671 176.519 0.117 0.000 1.188 106 W CA -0.280 57.169 57.345 0.174 0.000 1.651 106 W CB -0.230 29.548 29.460 0.530 0.000 1.051 106 W HN 0.058 nan 8.180 nan 0.000 0.592 107 K N 0.567 120.973 120.400 0.010 0.000 3.619 107 K HA -0.225 4.095 4.320 -0.001 0.000 0.275 107 K C -0.553 176.070 176.600 0.038 0.000 0.993 107 K CA 0.501 56.743 56.287 -0.074 0.000 0.787 107 K CB -2.335 30.192 32.500 0.046 0.000 1.431 107 K HN 0.099 nan 8.250 nan 0.000 0.451 108 F N -1.630 118.393 119.950 0.123 0.000 2.450 108 F HA 0.604 5.130 4.527 -0.001 0.000 0.328 108 F C 0.819 176.605 175.800 -0.024 0.000 1.068 108 F CA -1.848 56.160 58.000 0.013 0.000 1.007 108 F CB 0.638 39.361 39.000 -0.462 0.000 1.251 108 F HN -0.059 nan 8.300 nan 0.000 0.492 109 D N 0.939 121.497 120.400 0.262 0.000 2.461 109 D HA -0.132 4.507 4.640 -0.001 0.000 0.231 109 D C 0.616 177.027 176.300 0.185 0.000 1.208 109 D CA 0.730 54.829 54.000 0.166 0.000 0.879 109 D CB 0.551 41.422 40.800 0.118 0.000 1.220 109 D HN 0.621 nan 8.370 nan 0.000 0.480 110 D N 0.467 120.933 120.400 0.109 0.000 2.317 110 D HA -0.104 4.536 4.640 -0.001 0.000 0.211 110 D C 1.563 177.926 176.300 0.104 0.000 0.966 110 D CA 0.356 54.415 54.000 0.098 0.000 0.876 110 D CB 0.119 40.953 40.800 0.058 0.000 0.927 110 D HN 0.446 nan 8.370 nan 0.000 0.519 111 N N 0.530 119.285 118.700 0.091 0.000 2.109 111 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 111 N C 1.975 177.510 175.510 0.043 0.000 1.034 111 N CA 0.425 53.520 53.050 0.075 0.000 0.846 111 N CB 0.055 38.580 38.487 0.064 0.000 1.010 111 N HN 0.044 nan 8.380 nan 0.000 0.425 112 L N 1.557 122.778 121.223 -0.003 0.000 2.191 112 L HA -0.046 4.293 4.340 -0.001 0.000 0.212 112 L C 2.089 178.837 176.870 -0.204 0.000 1.103 112 L CA 1.052 55.786 54.840 -0.177 0.000 0.769 112 L CB -0.806 41.029 42.059 -0.373 0.000 0.908 112 L HN 0.260 nan 8.230 nan 0.000 0.438 113 L N 0.425 121.673 121.223 0.042 0.000 2.056 113 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 113 L C 2.790 179.704 176.870 0.073 0.000 1.078 113 L CA 2.223 57.162 54.840 0.165 0.000 0.749 113 L CB -0.841 41.415 42.059 0.328 0.000 0.901 113 L HN 0.545 nan 8.230 nan 0.000 0.433 114 R N -0.313 120.236 120.500 0.082 0.000 2.119 114 R HA -0.055 4.285 4.340 -0.001 0.000 0.222 114 R C 2.215 178.616 176.300 0.168 0.000 1.088 114 R CA 1.593 57.750 56.100 0.096 0.000 0.984 114 R CB -0.838 29.543 30.300 0.135 0.000 0.884 114 R HN 0.449 nan 8.270 nan 0.000 0.447 115 I N 1.581 122.229 120.570 0.130 0.000 2.208 115 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 115 I C 2.265 178.386 176.117 0.007 0.000 1.097 115 I CA 1.430 62.791 61.300 0.102 0.000 1.363 115 I CB -0.174 37.758 38.000 -0.112 0.000 1.051 115 I HN 0.205 nan 8.210 nan 0.000 0.413 116 L N -0.196 120.981 121.223 -0.076 0.000 2.156 116 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 116 L C 2.640 179.567 176.870 0.095 0.000 1.095 116 L CA 0.930 55.745 54.840 -0.042 0.000 0.770 116 L CB -0.500 41.461 42.059 -0.162 0.000 0.914 116 L HN 0.151 nan 8.230 nan 0.000 0.439 117 R N -0.991 119.539 120.500 0.050 0.000 2.152 117 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 117 R C 2.117 178.377 176.300 -0.068 0.000 1.117 117 R CA 0.816 56.909 56.100 -0.012 0.000 0.981 117 R CB -0.243 30.007 30.300 -0.083 0.000 0.870 117 R HN 0.486 nan 8.270 nan 0.000 0.451 118 H N -1.133 117.987 119.070 0.082 0.000 2.436 118 H HA -0.077 4.479 4.556 -0.001 0.000 0.294 118 H C 1.720 177.143 175.328 0.159 0.000 1.048 118 H CA 0.959 57.038 56.048 0.052 0.000 1.353 118 H CB -0.063 29.687 29.762 -0.020 0.000 1.414 118 H HN 0.137 nan 8.280 nan 0.000 0.536 119 F N 2.079 122.161 119.950 0.221 0.000 2.146 119 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 119 F C 2.535 178.301 175.800 -0.056 0.000 1.096 119 F CA 1.896 59.959 58.000 0.106 0.000 1.275 119 F CB -0.383 38.590 39.000 -0.046 0.000 1.008 119 F HN 0.066 nan 8.300 nan 0.000 0.480 120 T N -3.014 111.456 114.554 -0.140 0.000 3.088 120 T HA 0.323 4.673 4.350 -0.001 0.000 0.259 120 T C 1.729 176.328 174.700 -0.168 0.000 1.122 120 T CA 0.682 62.639 62.100 -0.239 0.000 1.095 120 T CB -0.197 68.657 68.868 -0.023 0.000 0.930 120 T HN 0.696 nan 8.240 nan 0.000 0.508 121 G N 1.163 109.893 108.800 -0.117 0.000 2.179 121 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.220 121 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.220 121 G C 0.602 175.460 174.900 -0.070 0.000 0.990 121 G CA 0.257 45.297 45.100 -0.100 0.000 0.646 121 G HN 0.522 nan 8.290 nan 0.000 0.517 122 E N -0.429 119.741 120.200 -0.049 0.000 2.396 122 E HA 0.091 4.441 4.350 -0.001 0.000 0.200 122 E C 0.783 177.298 176.600 -0.141 0.000 1.023 122 E CA 0.612 56.971 56.400 -0.069 0.000 0.857 122 E CB 0.034 29.708 29.700 -0.043 0.000 0.775 122 E HN 0.542 nan 8.360 nan 0.000 0.525 123 L N 0.292 121.389 121.223 -0.210 0.000 2.422 123 L HA 0.386 4.726 4.340 -0.001 0.000 0.264 123 L C -2.519 174.243 176.870 -0.180 0.000 0.984 123 L CA -2.575 52.081 54.840 -0.307 0.000 0.819 123 L CB 2.114 43.720 42.059 -0.756 0.000 1.330 123 L HN -0.288 nan 8.230 nan 0.000 0.410 124 P HA 0.118 nan 4.420 nan 0.000 0.269 124 P C -2.493 174.864 177.300 0.095 0.000 1.209 124 P CA -0.837 62.271 63.100 0.015 0.000 0.776 124 P CB -0.056 31.659 31.700 0.025 0.000 0.876 125 P HA -0.037 nan 4.420 nan 0.000 0.268 125 P C 0.514 177.744 177.300 -0.117 0.000 1.208 125 P CA 0.433 63.471 63.100 -0.104 0.000 0.777 125 P CB 0.159 31.803 31.700 -0.093 0.000 0.875 126 Y N -0.059 120.001 120.300 -0.399 0.000 2.097 126 Y HA -0.199 4.351 4.550 -0.001 0.000 0.282 126 Y C 1.536 177.102 175.900 -0.557 0.000 1.152 126 Y CA 0.861 58.585 58.100 -0.626 0.000 1.136 126 Y CB -0.090 37.713 38.460 -1.095 0.000 0.975 126 Y HN 0.421 nan 8.280 nan 0.000 0.498 127 H N -1.251 117.874 119.070 0.091 0.000 2.797 127 H HA 0.303 4.858 4.556 -0.001 0.000 0.362 127 H C -0.126 175.212 175.328 0.016 0.000 1.183 127 H CA -0.929 55.144 56.048 0.040 0.000 1.197 127 H CB 1.140 30.917 29.762 0.025 0.000 1.835 127 H HN -0.063 nan 8.280 nan 0.000 0.567 128 S N 0.456 116.249 115.700 0.155 0.000 2.603 128 S HA 0.111 4.581 4.470 -0.001 0.000 0.268 128 S C 0.148 174.788 174.600 0.066 0.000 1.317 128 S CA -0.753 57.495 58.200 0.080 0.000 1.012 128 S CB 0.337 63.572 63.200 0.059 0.000 0.926 128 S HN 0.703 nan 8.310 nan 0.000 0.539 129 N N -0.134 118.592 118.700 0.043 0.000 2.806 129 N HA -0.126 4.614 4.740 -0.001 0.000 0.248 129 N C -0.345 175.187 175.510 0.038 0.000 1.081 129 N CA 1.097 54.167 53.050 0.034 0.000 0.680 129 N CB -2.188 36.314 38.487 0.026 0.000 0.941 129 N HN 1.010 nan 8.380 nan 0.000 0.554 130 T N -3.380 111.198 114.554 0.041 0.000 2.928 130 T HA 0.426 4.775 4.350 -0.001 0.000 0.284 130 T C 1.502 176.244 174.700 0.070 0.000 1.008 130 T CA -0.843 61.289 62.100 0.053 0.000 1.057 130 T CB 2.350 71.241 68.868 0.039 0.000 1.018 130 T HN 0.080 nan 8.240 nan 0.000 0.493 131 K N 0.396 120.851 120.400 0.092 0.000 2.097 131 K HA -0.182 4.138 4.320 -0.001 0.000 0.214 131 K C 0.712 177.388 176.600 0.127 0.000 1.052 131 K CA 1.840 58.174 56.287 0.079 0.000 0.932 131 K CB -0.052 32.462 32.500 0.023 0.000 0.716 131 K HN 0.679 nan 8.250 nan 0.000 0.455 132 D N -0.330 120.187 120.400 0.194 0.000 2.344 132 D HA 0.069 4.709 4.640 -0.001 0.000 0.239 132 D C 0.230 176.558 176.300 0.047 0.000 1.064 132 D CA -0.136 53.934 54.000 0.117 0.000 0.829 132 D CB 1.736 42.605 40.800 0.115 0.000 1.129 132 D HN -0.093 nan 8.370 nan 0.000 0.506 133 K N 2.963 123.379 120.400 0.026 0.000 2.152 133 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 133 K C 1.542 178.137 176.600 -0.009 0.000 1.048 133 K CA 1.135 57.428 56.287 0.011 0.000 0.933 133 K CB 0.320 32.826 32.500 0.010 0.000 0.721 133 K HN 0.311 nan 8.250 nan 0.000 0.447 134 R N -0.248 120.239 120.500 -0.023 0.000 2.161 134 R HA -0.026 4.313 4.340 -0.001 0.000 0.213 134 R C 0.501 176.756 176.300 -0.075 0.000 1.055 134 R CA 0.800 56.873 56.100 -0.044 0.000 0.996 134 R CB 0.197 30.468 30.300 -0.049 0.000 0.901 134 R HN 0.172 nan 8.270 nan 0.000 0.456 135 R N -1.022 119.416 120.500 -0.103 0.000 2.929 135 R HA 0.481 4.821 4.340 -0.001 0.000 0.259 135 R C -1.183 175.025 176.300 -0.153 0.000 1.141 135 R CA -0.784 55.222 56.100 -0.156 0.000 0.991 135 R CB 0.627 30.759 30.300 -0.279 0.000 1.287 135 R HN -0.189 nan 8.270 nan 0.000 0.450 136 M N 0.647 120.143 119.600 -0.174 0.000 2.327 136 M HA 0.494 4.974 4.480 -0.001 0.000 0.298 136 M C -1.272 175.072 176.300 0.073 0.000 1.065 136 M CA -0.495 54.739 55.300 -0.111 0.000 0.916 136 M CB 2.083 34.413 32.600 -0.450 0.000 1.630 136 M HN 0.325 nan 8.290 nan 0.000 0.442 137 F N 1.906 121.950 119.950 0.157 0.000 2.382 137 F HA 0.273 4.800 4.527 -0.001 0.000 0.331 137 F C 1.591 177.710 175.800 0.532 0.000 1.121 137 F CA -0.566 57.637 58.000 0.339 0.000 1.183 137 F CB 0.599 39.706 39.000 0.178 0.000 1.207 137 F HN 0.615 nan 8.300 nan 0.000 0.555 138 M N 0.406 120.436 119.600 0.717 0.000 2.143 138 M HA -0.221 4.258 4.480 -0.001 0.000 0.258 138 M C 2.092 178.676 176.300 0.473 0.000 1.071 138 M CA 1.685 57.254 55.300 0.449 0.000 1.088 138 M CB -1.816 30.812 32.600 0.048 0.000 1.360 138 M HN 0.710 nan 8.290 nan 0.000 0.404 139 T N 0.534 115.303 114.554 0.358 0.000 2.721 139 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 139 T C 1.313 176.138 174.700 0.208 0.000 1.038 139 T CA 1.482 63.719 62.100 0.228 0.000 1.145 139 T CB -0.248 68.709 68.868 0.148 0.000 0.858 139 T HN 0.516 nan 8.240 nan 0.000 0.459 140 E N -0.489 119.841 120.200 0.216 0.000 2.463 140 E HA 0.156 4.505 4.350 -0.001 0.000 0.191 140 E C -0.417 176.132 176.600 -0.086 0.000 1.083 140 E CA -0.188 56.239 56.400 0.046 0.000 0.872 140 E CB 0.062 29.753 29.700 -0.016 0.000 0.966 140 E HN 0.427 nan 8.360 nan 0.000 0.491 141 F N 0.624 120.643 119.950 0.115 0.000 2.483 141 F HA 0.192 4.719 4.527 -0.001 0.000 0.329 141 F C 0.981 176.845 175.800 0.106 0.000 1.064 141 F CA -1.223 56.848 58.000 0.117 0.000 0.986 141 F CB 1.196 40.243 39.000 0.079 0.000 1.218 141 F HN -0.207 nan 8.300 nan 0.000 0.484 142 S N 0.807 116.699 115.700 0.319 0.000 2.572 142 S HA 0.020 4.490 4.470 -0.001 0.000 0.279 142 S C 0.905 175.603 174.600 0.164 0.000 1.341 142 S CA -0.626 57.688 58.200 0.191 0.000 1.043 142 S CB 1.283 64.575 63.200 0.152 0.000 0.887 142 S HN 0.721 nan 8.310 nan 0.000 0.516 143 Q N 1.159 121.024 119.800 0.109 0.000 2.152 143 Q HA -0.224 4.116 4.340 -0.001 0.000 0.206 143 Q C 1.961 178.000 176.000 0.065 0.000 0.985 143 Q CA 2.396 58.247 55.803 0.079 0.000 0.863 143 Q CB -0.454 28.318 28.738 0.056 0.000 0.904 143 Q HN 0.958 nan 8.270 nan 0.000 0.422 144 E N -0.191 120.049 120.200 0.067 0.000 2.038 144 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 144 E C 1.656 178.284 176.600 0.047 0.000 1.000 144 E CA 1.537 57.968 56.400 0.053 0.000 0.803 144 E CB -0.072 29.660 29.700 0.053 0.000 0.750 144 E HN 0.564 nan 8.360 nan 0.000 0.448 145 E N 0.109 120.355 120.200 0.077 0.000 2.106 145 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 145 E C 2.300 178.858 176.600 -0.070 0.000 0.984 145 E CA 0.745 57.164 56.400 0.032 0.000 0.806 145 E CB -0.075 29.716 29.700 0.152 0.000 0.750 145 E HN 0.390 nan 8.360 nan 0.000 0.458 146 Q N 0.624 120.419 119.800 -0.009 0.000 2.061 146 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 146 Q C 2.039 178.003 176.000 -0.061 0.000 0.984 146 Q CA 1.160 56.929 55.803 -0.056 0.000 0.846 146 Q CB -0.047 28.707 28.738 0.028 0.000 0.902 146 Q HN 0.200 nan 8.270 nan 0.000 0.421 147 N N 0.593 119.284 118.700 -0.015 0.000 2.104 147 N HA -0.135 4.605 4.740 -0.001 0.000 0.190 147 N C 1.787 177.293 175.510 -0.007 0.000 1.024 147 N CA 1.077 54.124 53.050 -0.004 0.000 0.853 147 N CB -0.244 38.251 38.487 0.013 0.000 1.008 147 N HN 0.266 nan 8.380 nan 0.000 0.424 148 I N 0.427 120.987 120.570 -0.017 0.000 2.208 148 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 148 I C 2.037 178.140 176.117 -0.024 0.000 1.097 148 I CA 0.900 62.196 61.300 -0.008 0.000 1.363 148 I CB -0.295 37.690 38.000 -0.026 0.000 1.051 148 I HN -0.064 nan 8.210 nan 0.000 0.413 149 V N 1.067 120.912 119.914 -0.115 0.000 2.244 149 V HA -0.263 3.856 4.120 -0.001 0.000 0.244 149 V C 2.393 178.464 176.094 -0.039 0.000 1.042 149 V CA 1.662 63.864 62.300 -0.163 0.000 1.006 149 V CB -0.545 31.078 31.823 -0.335 0.000 0.641 149 V HN 0.347 nan 8.190 nan 0.000 0.446 150 L N 0.426 121.620 121.223 -0.048 0.000 2.079 150 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 150 L C 2.446 179.346 176.870 0.050 0.000 1.081 150 L CA 1.508 56.351 54.840 0.005 0.000 0.752 150 L CB -0.788 41.266 42.059 -0.009 0.000 0.896 150 L HN 0.436 nan 8.230 nan 0.000 0.433 151 N N -0.826 117.905 118.700 0.052 0.000 2.270 151 N HA -0.205 4.534 4.740 -0.001 0.000 0.181 151 N C 1.528 177.088 175.510 0.084 0.000 1.016 151 N CA 1.148 54.230 53.050 0.053 0.000 0.870 151 N CB -0.270 38.245 38.487 0.047 0.000 0.979 151 N HN 0.452 nan 8.380 nan 0.000 0.431 152 W N 1.669 122.935 121.300 -0.056 0.000 2.418 152 W HA 0.077 4.736 4.660 -0.001 0.000 0.292 152 W C 1.849 178.334 176.519 -0.058 0.000 1.213 152 W CA 0.606 57.919 57.345 -0.053 0.000 1.283 152 W CB -0.234 29.179 29.460 -0.078 0.000 1.119 152 W HN -0.061 nan 8.180 nan 0.000 0.542 153 L N 0.378 121.760 121.223 0.265 0.000 2.056 153 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 153 L C 2.724 179.636 176.870 0.071 0.000 1.078 153 L CA 1.356 56.293 54.840 0.162 0.000 0.749 153 L CB -0.853 41.347 42.059 0.235 0.000 0.901 153 L HN -0.051 nan 8.230 nan 0.000 0.433 154 E N 0.679 120.900 120.200 0.035 0.000 2.058 154 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 154 E C 2.114 178.648 176.600 -0.109 0.000 0.997 154 E CA 1.477 57.865 56.400 -0.020 0.000 0.801 154 E CB 0.025 29.713 29.700 -0.020 0.000 0.746 154 E HN 0.376 nan 8.360 nan 0.000 0.450 155 K N 0.028 120.317 120.400 -0.184 0.000 2.103 155 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 155 K C 1.157 177.531 176.600 -0.375 0.000 1.052 155 K CA 1.109 57.245 56.287 -0.253 0.000 0.945 155 K CB 0.116 32.463 32.500 -0.254 0.000 0.722 155 K HN -0.025 nan 8.250 nan 0.000 0.443 156 N N 0.915 119.249 118.700 -0.609 0.000 2.238 156 N HA 0.002 4.741 4.740 -0.001 0.000 0.222 156 N C 0.908 176.154 175.510 -0.440 0.000 1.133 156 N CA -0.053 52.572 53.050 -0.709 0.000 0.854 156 N CB 0.495 38.114 38.487 -1.447 0.000 1.041 156 N HN 0.234 nan 8.380 nan 0.000 0.510 157 R N 0.930 121.321 120.500 -0.182 0.000 2.168 157 R HA -0.178 4.161 4.340 -0.001 0.000 0.242 157 R C 1.554 177.888 176.300 0.056 0.000 1.123 157 R CA 1.932 58.082 56.100 0.083 0.000 0.928 157 R CB -0.418 29.845 30.300 -0.062 0.000 0.873 157 R HN -0.066 nan 8.270 nan 0.000 0.434 158 V N 1.360 121.234 119.914 -0.067 0.000 2.407 158 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 158 V C 2.359 178.412 176.094 -0.069 0.000 1.055 158 V CA 1.802 64.069 62.300 -0.055 0.000 1.049 158 V CB -0.523 31.259 31.823 -0.069 0.000 0.662 158 V HN 0.437 nan 8.190 nan 0.000 0.455 159 L N -0.290 120.838 121.223 -0.159 0.000 2.027 159 L HA -0.128 4.212 4.340 -0.001 0.000 0.206 159 L C 2.423 179.141 176.870 -0.253 0.000 1.074 159 L CA 1.810 56.537 54.840 -0.188 0.000 0.745 159 L CB -0.164 41.721 42.059 -0.290 0.000 0.898 159 L HN 0.211 nan 8.230 nan 0.000 0.433 160 V N 0.009 119.651 119.914 -0.453 0.000 2.307 160 V HA -0.285 3.835 4.120 -0.001 0.000 0.245 160 V C 2.474 178.523 176.094 -0.076 0.000 1.045 160 V CA 1.492 63.453 62.300 -0.564 0.000 1.024 160 V CB -0.411 30.937 31.823 -0.791 0.000 0.651 160 V HN 0.381 nan 8.190 nan 0.000 0.449 161 L N 0.848 122.147 121.223 0.125 0.000 1.989 161 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 161 L C 2.846 179.783 176.870 0.112 0.000 1.071 161 L CA 2.961 57.926 54.840 0.210 0.000 0.749 161 L CB -1.043 41.124 42.059 0.180 0.000 0.890 161 L HN 0.620 nan 8.230 nan 0.000 0.431 162 T N -4.187 110.411 114.554 0.073 0.000 2.746 162 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 162 T C 1.722 176.482 174.700 0.099 0.000 1.039 162 T CA 1.373 63.514 62.100 0.068 0.000 1.142 162 T CB -0.655 68.239 68.868 0.043 0.000 0.866 162 T HN 0.318 nan 8.240 nan 0.000 0.444 163 D N 1.781 122.272 120.400 0.152 0.000 2.117 163 D HA -0.017 4.623 4.640 -0.001 0.000 0.198 163 D C 2.165 178.572 176.300 0.178 0.000 0.982 163 D CA 1.433 55.566 54.000 0.222 0.000 0.828 163 D CB -0.323 40.754 40.800 0.462 0.000 0.967 163 D HN 0.715 nan 8.370 nan 0.000 0.464 164 I N -2.444 118.207 120.570 0.135 0.000 2.617 164 I HA -0.096 4.073 4.170 -0.001 0.000 0.256 164 I C 1.624 177.769 176.117 0.046 0.000 1.167 164 I CA 0.657 61.978 61.300 0.034 0.000 1.469 164 I CB 0.045 37.911 38.000 -0.222 0.000 1.098 164 I HN -0.099 nan 8.210 nan 0.000 0.436 165 L N 1.691 122.952 121.223 0.062 0.000 2.269 165 L HA 0.109 4.448 4.340 -0.001 0.000 0.200 165 L C 2.818 179.721 176.870 0.055 0.000 1.069 165 L CA 1.697 56.569 54.840 0.054 0.000 0.804 165 L CB -0.983 41.118 42.059 0.071 0.000 0.987 165 L HN 0.449 nan 8.230 nan 0.000 0.468 166 R N -0.345 120.190 120.500 0.058 0.000 2.175 166 R HA 0.291 4.631 4.340 -0.001 0.000 0.202 166 R C 1.097 177.437 176.300 0.067 0.000 1.018 166 R CA 0.873 57.001 56.100 0.046 0.000 1.029 166 R CB 0.062 30.375 30.300 0.021 0.000 0.959 166 R HN 0.196 nan 8.270 nan 0.000 0.480 167 G N 0.911 109.762 108.800 0.085 0.000 2.593 167 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.237 167 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.237 167 G C -1.077 173.870 174.900 0.080 0.000 1.312 167 G CA -0.063 45.097 45.100 0.100 0.000 0.896 167 G HN 0.440 nan 8.290 nan 0.000 0.574 168 R N -0.853 119.694 120.500 0.078 0.000 2.764 168 R HA 0.655 4.994 4.340 -0.001 0.000 0.270 168 R C 0.365 176.686 176.300 0.036 0.000 1.014 168 R CA -0.057 56.072 56.100 0.048 0.000 0.904 168 R CB 1.534 31.861 30.300 0.045 0.000 1.236 168 R HN 2.681 nan 8.270 nan 0.000 0.466 169 G N 0.977 109.775 108.800 -0.003 0.000 2.627 169 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.214 169 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.214 169 G C -0.094 174.738 174.900 -0.112 0.000 1.331 169 G CA -0.065 45.006 45.100 -0.049 0.000 0.891 169 G HN 0.650 nan 8.290 nan 0.000 0.539 170 D N -0.542 119.710 120.400 -0.246 0.000 2.218 170 D HA -0.037 4.603 4.640 -0.001 0.000 0.204 170 D C 1.524 177.520 176.300 -0.507 0.000 0.976 170 D CA 1.506 55.239 54.000 -0.446 0.000 0.853 170 D CB -0.056 40.330 40.800 -0.690 0.000 0.939 170 D HN 0.211 nan 8.370 nan 0.000 0.481 171 F N 0.580 120.439 119.950 -0.153 0.000 2.772 171 F HA 0.374 4.901 4.527 -0.001 0.000 0.302 171 F C 0.789 176.560 175.800 -0.048 0.000 1.136 171 F CA -1.172 56.722 58.000 -0.176 0.000 1.322 171 F CB -0.395 38.328 39.000 -0.461 0.000 0.967 171 F HN -0.254 nan 8.300 nan 0.000 0.513 172 A N 0.760 123.643 122.820 0.106 0.000 2.466 172 A HA 0.567 4.886 4.320 -0.001 0.000 0.238 172 A C 0.607 178.242 177.584 0.085 0.000 1.074 172 A CA 0.071 52.161 52.037 0.089 0.000 0.774 172 A CB 0.017 19.041 19.000 0.039 0.000 1.015 172 A HN 0.356 nan 8.150 nan 0.000 0.498 173 A N 0.783 123.644 122.820 0.067 0.000 2.347 173 A HA 0.472 4.791 4.320 -0.001 0.000 0.287 173 A C 0.704 178.278 177.584 -0.017 0.000 1.199 173 A CA 0.141 52.208 52.037 0.051 0.000 0.851 173 A CB 0.177 19.207 19.000 0.049 0.000 1.118 173 A HN 0.943 nan 8.150 nan 0.000 0.525 174 E N 2.096 122.276 120.200 -0.032 0.000 2.251 174 E HA 0.134 4.483 4.350 -0.001 0.000 0.194 174 E C -0.589 175.672 176.600 -0.566 0.000 0.964 174 E CA 0.742 56.975 56.400 -0.280 0.000 0.868 174 E CB 0.155 29.725 29.700 -0.217 0.000 0.828 174 E HN 0.745 nan 8.360 nan 0.000 0.481 175 W N -0.628 120.681 121.300 0.014 0.000 2.936 175 W HA 0.606 5.265 4.660 -0.001 0.000 0.338 175 W C -1.229 175.281 176.519 -0.014 0.000 1.121 175 W CA -0.938 56.408 57.345 0.001 0.000 1.209 175 W CB 1.564 31.018 29.460 -0.009 0.000 1.420 175 W HN -0.420 nan 8.180 nan 0.000 0.516 176 V N 4.245 124.292 119.914 0.221 0.000 2.448 176 V HA 0.404 4.523 4.120 -0.001 0.000 0.295 176 V C -0.516 175.623 176.094 0.075 0.000 1.025 176 V CA -1.059 61.303 62.300 0.104 0.000 0.859 176 V CB 1.502 33.367 31.823 0.069 0.000 0.988 176 V HN 0.500 nan 8.190 nan 0.000 0.431 177 L N 6.254 127.464 121.223 -0.020 0.000 2.280 177 L HA 0.634 4.973 4.340 -0.001 0.000 0.287 177 L C -0.981 175.847 176.870 -0.070 0.000 1.023 177 L CA -0.427 54.354 54.840 -0.100 0.000 0.819 177 L CB 1.638 43.493 42.059 -0.341 0.000 1.212 177 L HN 0.441 nan 8.230 nan 0.000 0.420 178 V N 4.810 124.731 119.914 0.012 0.000 2.370 178 V HA 0.680 4.799 4.120 -0.001 0.000 0.283 178 V C 0.183 176.368 176.094 0.152 0.000 1.023 178 V CA -0.435 61.851 62.300 -0.024 0.000 0.857 178 V CB 1.258 32.954 31.823 -0.212 0.000 0.985 178 V HN 0.855 nan 8.190 nan 0.000 0.443 179 A N 4.069 126.938 122.820 0.082 0.000 2.393 179 A HA 0.675 4.994 4.320 -0.001 0.000 0.306 179 A C -0.551 177.194 177.584 0.268 0.000 1.050 179 A CA -0.686 51.443 52.037 0.152 0.000 0.724 179 A CB 1.417 20.148 19.000 -0.448 0.000 1.248 179 A HN 0.741 nan 8.150 nan 0.000 0.424 180 Q N 0.889 120.959 119.800 0.450 0.000 2.297 180 Q HA 0.153 4.492 4.340 -0.001 0.000 0.267 180 Q C -0.007 176.197 176.000 0.341 0.000 1.006 180 Q CA 0.265 56.288 55.803 0.366 0.000 0.896 180 Q CB 0.512 29.448 28.738 0.330 0.000 1.186 180 Q HN 0.569 nan 8.270 nan 0.000 0.392 181 K N 4.023 124.564 120.400 0.233 0.000 2.502 181 K HA 0.155 4.474 4.320 -0.001 0.000 0.244 181 K C -0.840 175.859 176.600 0.165 0.000 1.249 181 K CA -0.319 56.091 56.287 0.205 0.000 1.193 181 K CB -0.281 32.303 32.500 0.140 0.000 1.674 181 K HN 0.435 nan 8.250 nan 0.000 0.302 182 V N -2.407 117.612 119.914 0.176 0.000 3.158 182 V HA 0.436 4.555 4.120 -0.001 0.000 0.311 182 V C 0.423 176.562 176.094 0.076 0.000 1.181 182 V CA -0.766 61.600 62.300 0.111 0.000 1.054 182 V CB 1.935 33.819 31.823 0.100 0.000 1.085 182 V HN 0.167 nan 8.190 nan 0.000 0.446 183 S N 0.737 116.461 115.700 0.039 0.000 2.517 183 S HA 0.315 4.785 4.470 -0.001 0.000 0.214 183 S C 0.350 174.938 174.600 -0.022 0.000 0.991 183 S CA -0.007 58.194 58.200 0.003 0.000 0.906 183 S CB -0.386 62.817 63.200 0.005 0.000 0.789 183 S HN 0.822 nan 8.310 nan 0.000 0.513 184 N N 2.479 121.176 118.700 -0.005 0.000 2.430 184 N HA 0.251 4.990 4.740 -0.001 0.000 0.290 184 N C -1.374 174.135 175.510 -0.002 0.000 1.063 184 N CA -0.345 52.696 53.050 -0.015 0.000 0.883 184 N CB 1.311 39.792 38.487 -0.009 0.000 1.465 184 N HN -0.037 nan 8.380 nan 0.000 0.493 185 N N 0.157 118.850 118.700 -0.013 0.000 2.671 185 N HA -0.183 4.556 4.740 -0.001 0.000 0.261 185 N C -0.637 174.897 175.510 0.041 0.000 1.053 185 N CA 0.485 53.539 53.050 0.007 0.000 0.732 185 N CB -0.734 37.751 38.487 -0.003 0.000 0.887 185 N HN 0.671 nan 8.380 nan 0.000 0.546 186 A N 1.107 123.975 122.820 0.080 0.000 2.354 186 A HA 0.349 4.669 4.320 -0.001 0.000 0.281 186 A C 0.942 178.707 177.584 0.302 0.000 1.174 186 A CA -0.368 51.789 52.037 0.199 0.000 0.828 186 A CB 0.649 19.817 19.000 0.281 0.000 1.099 186 A HN 0.398 nan 8.150 nan 0.000 0.516 187 R N 1.893 122.472 120.500 0.132 0.000 2.738 187 R HA 0.370 4.709 4.340 -0.001 0.000 0.268 187 R C -0.640 175.821 176.300 0.268 0.000 1.062 187 R CA 0.372 56.409 56.100 -0.106 0.000 1.158 187 R CB 0.496 30.381 30.300 -0.692 0.000 1.046 187 R HN 0.914 nan 8.270 nan 0.000 0.493 188 W N 2.962 124.332 121.300 0.116 0.000 3.298 188 W HA 0.534 5.193 4.660 -0.001 0.000 0.302 188 W C -2.304 174.443 176.519 0.379 0.000 1.255 188 W CA -0.889 56.686 57.345 0.384 0.000 1.196 188 W CB 0.607 30.303 29.460 0.393 0.000 1.364 188 W HN 0.555 nan 8.180 nan 0.000 0.566 189 I N 2.962 123.910 120.570 0.630 0.000 2.787 189 I HA 0.524 4.694 4.170 -0.001 0.000 0.294 189 I C -2.089 174.284 176.117 0.427 0.000 1.365 189 I CA -0.908 60.595 61.300 0.338 0.000 1.029 189 I CB 2.339 40.491 38.000 0.253 0.000 1.313 189 I HN 0.393 nan 8.210 nan 0.000 0.431 190 L N 7.413 128.885 121.223 0.415 0.000 2.343 190 L HA 0.648 4.988 4.340 -0.001 0.000 0.278 190 L C -1.128 175.928 176.870 0.310 0.000 0.996 190 L CA -0.078 54.947 54.840 0.308 0.000 0.831 190 L CB 0.956 43.186 42.059 0.284 0.000 1.232 190 L HN 0.512 nan 8.230 nan 0.000 0.413 191 R N 3.225 123.914 120.500 0.315 0.000 2.744 191 R HA 0.371 4.710 4.340 -0.001 0.000 0.279 191 R C -0.860 175.639 176.300 0.332 0.000 0.977 191 R CA -1.180 55.109 56.100 0.316 0.000 0.906 191 R CB 1.715 32.112 30.300 0.163 0.000 1.197 191 R HN 0.633 nan 8.270 nan 0.000 0.463 192 N N 0.672 119.477 118.700 0.175 0.000 2.479 192 N HA -0.046 4.693 4.740 -0.001 0.000 0.257 192 N C 1.228 176.625 175.510 -0.189 0.000 1.232 192 N CA -0.089 52.760 53.050 -0.335 0.000 0.920 192 N CB 0.577 38.776 38.487 -0.479 0.000 1.105 192 N HN 0.617 nan 8.380 nan 0.000 0.444 193 I N 2.814 123.222 120.570 -0.271 0.000 2.315 193 I HA -0.297 3.872 4.170 -0.001 0.000 0.251 193 I C 1.281 177.354 176.117 -0.074 0.000 1.125 193 I CA 1.510 62.736 61.300 -0.123 0.000 1.392 193 I CB -0.403 37.515 38.000 -0.135 0.000 1.065 193 I HN 0.642 nan 8.210 nan 0.000 0.424 194 N N 0.691 119.320 118.700 -0.117 0.000 2.223 194 N HA -0.171 4.569 4.740 -0.001 0.000 0.185 194 N C 1.701 177.197 175.510 -0.024 0.000 1.016 194 N CA 1.474 54.484 53.050 -0.067 0.000 0.863 194 N CB -0.230 38.206 38.487 -0.085 0.000 0.983 194 N HN 0.557 nan 8.380 nan 0.000 0.429 195 E N -0.267 119.922 120.200 -0.017 0.000 2.158 195 E HA -0.007 4.342 4.350 -0.001 0.000 0.191 195 E C 1.714 178.342 176.600 0.047 0.000 0.982 195 E CA 0.443 56.853 56.400 0.017 0.000 0.823 195 E CB 0.198 29.915 29.700 0.028 0.000 0.766 195 E HN 0.091 nan 8.360 nan 0.000 0.468 196 V N 1.527 121.481 119.914 0.066 0.000 2.379 196 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 196 V C 2.265 178.486 176.094 0.210 0.000 1.044 196 V CA 1.225 63.617 62.300 0.153 0.000 1.036 196 V CB -0.350 31.575 31.823 0.169 0.000 0.664 196 V HN 0.237 nan 8.190 nan 0.000 0.453 197 L N -0.081 121.215 121.223 0.122 0.000 2.017 197 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 197 L C 2.698 179.611 176.870 0.073 0.000 1.073 197 L CA 1.915 56.820 54.840 0.109 0.000 0.745 197 L CB -0.625 41.462 42.059 0.048 0.000 0.894 197 L HN 0.382 nan 8.230 nan 0.000 0.432 198 Q N -0.548 119.273 119.800 0.035 0.000 2.096 198 Q HA -0.276 4.064 4.340 -0.001 0.000 0.204 198 Q C 2.190 178.168 176.000 -0.037 0.000 0.982 198 Q CA 1.852 57.651 55.803 -0.007 0.000 0.850 198 Q CB -0.398 28.334 28.738 -0.009 0.000 0.901 198 Q HN 0.494 nan 8.270 nan 0.000 0.422 199 H N -0.933 118.060 119.070 -0.128 0.000 2.276 199 H HA -0.140 4.415 4.556 -0.001 0.000 0.301 199 H C 1.301 176.427 175.328 -0.337 0.000 1.073 199 H CA 1.990 57.874 56.048 -0.273 0.000 1.311 199 H CB -0.340 29.170 29.762 -0.419 0.000 1.379 199 H HN 0.405 nan 8.280 nan 0.000 0.494 200 Y N 0.297 120.697 120.300 0.167 0.000 2.497 200 Y HA 0.013 4.562 4.550 -0.001 0.000 0.292 200 Y C 2.729 178.606 175.900 -0.039 0.000 1.137 200 Y CA 0.891 59.054 58.100 0.104 0.000 1.285 200 Y CB -0.383 38.177 38.460 0.166 0.000 0.991 200 Y HN 0.318 nan 8.280 nan 0.000 0.556 201 G N -1.284 107.517 108.800 0.001 0.000 2.813 201 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.209 201 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.209 201 G C 0.667 175.449 174.900 -0.196 0.000 1.150 201 G CA 0.055 45.079 45.100 -0.125 0.000 0.785 201 G HN 0.168 nan 8.290 nan 0.000 0.535 202 S N -0.561 115.023 115.700 -0.194 0.000 2.645 202 S HA 0.650 5.120 4.470 -0.001 0.000 0.266 202 S C 0.628 175.121 174.600 -0.177 0.000 1.258 202 S CA 0.416 58.498 58.200 -0.197 0.000 0.990 202 S CB 1.089 64.150 63.200 -0.231 0.000 0.967 202 S HN 1.288 nan 8.310 nan 0.000 0.556 203 G N 1.463 110.177 108.800 -0.143 0.000 2.707 203 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.686 203 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.686 203 G C -0.980 173.857 174.900 -0.104 0.000 1.315 203 G CA -0.292 44.746 45.100 -0.104 0.000 0.832 203 G HN 0.854 nan 8.290 nan 0.000 0.573 204 D N -0.958 119.401 120.400 -0.069 0.000 2.478 204 D HA 0.614 5.253 4.640 -0.001 0.000 0.269 204 D C 0.666 176.933 176.300 -0.055 0.000 1.232 204 D CA -0.795 53.167 54.000 -0.064 0.000 1.059 204 D CB 0.685 41.463 40.800 -0.037 0.000 1.104 204 D HN 0.640 nan 8.370 nan 0.000 0.566 205 I N 0.572 121.123 120.570 -0.031 0.000 2.354 205 I HA 0.360 4.529 4.170 -0.001 0.000 0.286 205 I C -0.212 175.921 176.117 0.026 0.000 1.007 205 I CA -0.215 61.098 61.300 0.021 0.000 1.167 205 I CB 0.702 38.733 38.000 0.053 0.000 1.320 205 I HN 0.585 nan 8.210 nan 0.000 0.458 206 S N 6.237 121.958 115.700 0.034 0.000 2.819 206 S HA 0.677 5.146 4.470 -0.001 0.000 0.299 206 S C -1.248 173.367 174.600 0.025 0.000 1.192 206 S CA -0.901 57.313 58.200 0.023 0.000 0.847 206 S CB 1.628 64.839 63.200 0.018 0.000 1.224 206 S HN 0.212 nan 8.310 nan 0.000 0.537 207 L N 2.739 123.976 121.223 0.024 0.000 2.309 207 L HA 0.641 4.981 4.340 -0.001 0.000 0.282 207 L C 0.805 177.701 176.870 0.043 0.000 1.036 207 L CA -0.010 54.851 54.840 0.035 0.000 0.806 207 L CB 1.459 43.543 42.059 0.042 0.000 1.220 207 L HN 1.016 nan 8.230 nan 0.000 0.429 208 S N 3.244 118.977 115.700 0.056 0.000 2.614 208 S HA 0.391 4.861 4.470 -0.001 0.000 0.265 208 S C -1.818 172.805 174.600 0.038 0.000 1.303 208 S CA -0.879 57.347 58.200 0.045 0.000 1.000 208 S CB 0.592 63.818 63.200 0.044 0.000 0.935 208 S HN 0.530 nan 8.310 nan 0.000 0.551 209 P HA -0.099 nan 4.420 nan 0.000 0.218 209 P C 1.019 178.301 177.300 -0.031 0.000 1.146 209 P CA 1.198 64.297 63.100 -0.002 0.000 0.813 209 P CB 0.017 31.712 31.700 -0.008 0.000 0.778 210 R N -2.115 118.362 120.500 -0.039 0.000 2.093 210 R HA 0.301 4.641 4.340 -0.001 0.000 0.224 210 R C 1.624 177.871 176.300 -0.089 0.000 1.101 210 R CA 1.217 57.222 56.100 -0.157 0.000 0.979 210 R CB -0.716 29.492 30.300 -0.153 0.000 0.877 210 R HN 0.151 nan 8.270 nan 0.000 0.441 211 G N 0.545 109.437 108.800 0.153 0.000 2.174 211 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.140 211 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.140 211 G C -0.101 175.092 174.900 0.489 0.000 1.031 211 G CA -0.073 45.228 45.100 0.335 0.000 0.728 211 G HN 0.401 nan 8.290 nan 0.000 0.496 212 S N -0.257 115.663 115.700 0.366 0.000 2.672 212 S HA 0.820 5.289 4.470 -0.001 0.000 0.276 212 S C 0.255 174.940 174.600 0.141 0.000 1.207 212 S CA -0.865 57.539 58.200 0.341 0.000 1.002 212 S CB 1.896 65.234 63.200 0.230 0.000 0.998 212 S HN 0.496 nan 8.310 nan 0.000 0.542 213 I N 1.696 122.299 120.570 0.055 0.000 2.365 213 I HA 0.253 4.422 4.170 -0.001 0.000 0.291 213 I C -0.021 176.126 176.117 0.050 0.000 1.004 213 I CA -0.462 60.827 61.300 -0.018 0.000 1.311 213 I CB 0.733 38.645 38.000 -0.147 0.000 1.401 213 I HN 0.687 nan 8.210 nan 0.000 0.491 214 N N 5.968 124.712 118.700 0.073 0.000 2.558 214 N HA 0.171 4.910 4.740 -0.001 0.000 0.233 214 N C -0.777 174.837 175.510 0.173 0.000 1.038 214 N CA -0.407 52.708 53.050 0.110 0.000 0.934 214 N CB 0.582 39.112 38.487 0.072 0.000 1.175 214 N HN 0.448 nan 8.380 nan 0.000 0.512 215 F N 3.499 123.484 119.950 0.059 0.000 2.509 215 F HA 0.349 4.875 4.527 -0.001 0.000 0.344 215 F C 1.222 177.079 175.800 0.095 0.000 1.197 215 F CA -0.138 57.907 58.000 0.075 0.000 1.294 215 F CB -0.759 38.321 39.000 0.134 0.000 1.643 215 F HN 0.620 nan 8.300 nan 0.000 0.596 216 G N 4.319 113.047 108.800 -0.120 0.000 2.543 216 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.286 216 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.286 216 G C 1.045 175.957 174.900 0.019 0.000 1.153 216 G CA 0.110 45.125 45.100 -0.142 0.000 0.968 216 G HN 0.455 nan 8.290 nan 0.000 0.544 217 R N 0.260 120.802 120.500 0.071 0.000 2.334 217 R HA 0.337 4.677 4.340 -0.001 0.000 0.220 217 R C 0.453 177.003 176.300 0.418 0.000 0.917 217 R CA 0.426 56.659 56.100 0.221 0.000 1.073 217 R CB 0.095 30.492 30.300 0.161 0.000 1.056 217 R HN 0.352 nan 8.270 nan 0.000 0.506 218 V N 1.083 121.218 119.914 0.368 0.000 2.547 218 V HA 0.285 4.404 4.120 -0.001 0.000 0.299 218 V C 0.324 176.632 176.094 0.358 0.000 1.040 218 V CA -0.570 61.988 62.300 0.431 0.000 0.913 218 V CB 2.145 34.297 31.823 0.548 0.000 0.992 218 V HN -0.002 nan 8.190 nan 0.000 0.449 219 T N 5.537 120.253 114.554 0.271 0.000 2.795 219 T HA 0.665 5.015 4.350 -0.001 0.000 0.282 219 T C -0.312 174.406 174.700 0.029 0.000 0.980 219 T CA -0.092 62.061 62.100 0.088 0.000 1.012 219 T CB 0.750 69.534 68.868 -0.141 0.000 0.936 219 T HN 0.404 nan 8.240 nan 0.000 0.457 220 I N 4.270 124.802 120.570 -0.064 0.000 2.389 220 I HA 0.437 4.606 4.170 -0.001 0.000 0.288 220 I C 0.074 176.158 176.117 -0.055 0.000 0.999 220 I CA -0.753 60.372 61.300 -0.291 0.000 1.129 220 I CB 1.322 39.030 38.000 -0.487 0.000 1.288 220 I HN 0.651 nan 8.210 nan 0.000 0.444 221 Q N 5.377 125.140 119.800 -0.062 0.000 2.615 221 Q HA 0.547 4.886 4.340 -0.001 0.000 0.298 221 Q C -0.851 175.053 176.000 -0.160 0.000 1.023 221 Q CA -1.245 54.562 55.803 0.006 0.000 0.768 221 Q CB 1.989 30.698 28.738 -0.048 0.000 1.500 221 Q HN 0.548 nan 8.270 nan 0.000 0.441 222 R N 0.777 121.028 120.500 -0.413 0.000 2.543 222 R HA 0.029 4.368 4.340 -0.001 0.000 0.277 222 R C 0.828 176.990 176.300 -0.230 0.000 1.074 222 R CA -0.199 55.653 56.100 -0.414 0.000 1.076 222 R CB 0.715 30.663 30.300 -0.587 0.000 0.993 222 R HN 0.730 nan 8.270 nan 0.000 0.459 223 K N 3.475 123.774 120.400 -0.168 0.000 2.127 223 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 223 K C 0.204 176.731 176.600 -0.121 0.000 1.047 223 K CA 1.777 57.986 56.287 -0.131 0.000 0.927 223 K CB -0.764 31.647 32.500 -0.147 0.000 0.716 223 K HN 0.936 nan 8.250 nan 0.000 0.450 224 G N -0.189 108.525 108.800 -0.143 0.000 2.434 224 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.224 224 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.224 224 G C 0.180 175.032 174.900 -0.079 0.000 0.807 224 G CA 0.178 45.207 45.100 -0.117 0.000 1.113 224 G HN 0.637 nan 8.290 nan 0.000 0.327 225 G N 1.149 109.908 108.800 -0.069 0.000 2.488 225 G HA2 0.649 4.609 3.960 -0.001 0.000 0.318 225 G HA3 0.649 4.609 3.960 -0.001 0.000 0.318 225 G C 0.315 175.194 174.900 -0.035 0.000 1.188 225 G CA -0.092 44.976 45.100 -0.054 0.000 0.944 225 G HN 0.864 nan 8.290 nan 0.000 0.495 226 D N 0.680 121.059 120.400 -0.035 0.000 2.422 226 D HA -0.103 4.536 4.640 -0.001 0.000 0.283 226 D C 0.576 176.865 176.300 -0.018 0.000 1.428 226 D CA 0.144 54.128 54.000 -0.025 0.000 1.117 226 D CB -0.569 40.212 40.800 -0.032 0.000 1.120 226 D HN 0.573 nan 8.370 nan 0.000 0.543 227 N N 1.028 119.720 118.700 -0.013 0.000 2.815 227 N HA -0.200 4.540 4.740 -0.001 0.000 0.247 227 N C 0.834 176.339 175.510 -0.008 0.000 1.030 227 N CA 0.765 53.810 53.050 -0.008 0.000 0.881 227 N CB -1.489 36.995 38.487 -0.006 0.000 1.134 227 N HN 0.837 nan 8.380 nan 0.000 0.582 228 G N 0.818 109.610 108.800 -0.014 0.000 2.370 228 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.293 228 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.293 228 G C 0.851 175.752 174.900 0.002 0.000 0.992 228 G CA 1.062 46.155 45.100 -0.012 0.000 1.247 228 G HN 0.540 nan 8.290 nan 0.000 0.505 229 R N 0.130 120.633 120.500 0.004 0.000 2.190 229 R HA 0.210 4.550 4.340 -0.001 0.000 0.209 229 R C 2.197 178.529 176.300 0.054 0.000 1.100 229 R CA 1.878 57.991 56.100 0.021 0.000 0.887 229 R CB -0.155 30.154 30.300 0.015 0.000 0.767 229 R HN 0.455 nan 8.270 nan 0.000 0.466 230 E N -2.345 117.914 120.200 0.099 0.000 2.646 230 E HA 0.011 4.360 4.350 -0.001 0.000 0.207 230 E C 1.272 178.042 176.600 0.285 0.000 0.922 230 E CA 0.431 56.960 56.400 0.215 0.000 1.482 230 E CB -0.008 29.845 29.700 0.254 0.000 1.509 230 E HN 0.188 nan 8.360 nan 0.000 0.831 231 T N -0.594 113.998 114.554 0.065 0.000 2.822 231 T HA -0.141 4.209 4.350 -0.001 0.000 0.270 231 T C 1.725 176.310 174.700 -0.192 0.000 1.064 231 T CA 1.887 63.867 62.100 -0.200 0.000 1.131 231 T CB -0.312 68.452 68.868 -0.173 0.000 0.858 231 T HN 0.248 nan 8.240 nan 0.000 0.483 232 A N 1.432 124.215 122.820 -0.063 0.000 2.076 232 A HA -0.071 4.249 4.320 -0.001 0.000 0.220 232 A C 2.026 179.575 177.584 -0.058 0.000 1.160 232 A CA 1.682 53.679 52.037 -0.066 0.000 0.653 232 A CB -0.538 18.439 19.000 -0.038 0.000 0.801 232 A HN 0.594 nan 8.150 nan 0.000 0.455 233 N N -0.640 118.089 118.700 0.048 0.000 2.322 233 N HA 0.183 4.923 4.740 -0.001 0.000 0.194 233 N C 0.143 175.756 175.510 0.172 0.000 1.126 233 N CA 0.175 53.308 53.050 0.138 0.000 0.845 233 N CB -0.121 38.538 38.487 0.286 0.000 0.976 233 N HN 0.548 nan 8.380 nan 0.000 0.475 234 M N 0.274 119.808 119.600 -0.111 0.000 2.247 234 M HA 0.152 4.631 4.480 -0.001 0.000 0.326 234 M C 0.056 176.346 176.300 -0.015 0.000 1.134 234 M CA -0.767 54.434 55.300 -0.165 0.000 1.136 234 M CB 0.906 33.193 32.600 -0.522 0.000 1.454 234 M HN -0.080 nan 8.290 nan 0.000 0.467 235 L N 1.983 123.288 121.223 0.137 0.000 2.395 235 L HA 0.292 4.631 4.340 -0.001 0.000 0.269 235 L C -0.498 176.420 176.870 0.080 0.000 1.133 235 L CA 0.450 55.340 54.840 0.083 0.000 0.812 235 L CB 0.939 43.063 42.059 0.110 0.000 1.125 235 L HN 0.692 nan 8.230 nan 0.000 0.452 236 Q N 3.170 122.926 119.800 -0.073 0.000 2.289 236 Q HA 0.410 4.749 4.340 -0.001 0.000 0.270 236 Q C -1.982 173.973 176.000 -0.075 0.000 1.038 236 Q CA -0.577 55.240 55.803 0.025 0.000 0.812 236 Q CB 1.417 30.148 28.738 -0.012 0.000 1.300 236 Q HN 0.543 nan 8.270 nan 0.000 0.427 237 F N 2.360 122.361 119.950 0.085 0.000 2.443 237 F HA 0.579 5.105 4.527 -0.001 0.000 0.335 237 F C 0.147 176.004 175.800 0.097 0.000 1.104 237 F CA -0.392 57.664 58.000 0.094 0.000 1.013 237 F CB 1.505 40.577 39.000 0.120 0.000 1.136 237 F HN 0.283 nan 8.300 nan 0.000 0.470 238 K N 4.159 124.731 120.400 0.286 0.000 2.512 238 K HA 0.817 5.137 4.320 -0.001 0.000 0.263 238 K C -1.199 175.624 176.600 0.372 0.000 0.966 238 K CA -0.901 55.549 56.287 0.273 0.000 0.851 238 K CB 3.319 35.967 32.500 0.246 0.000 1.395 238 K HN 0.691 nan 8.250 nan 0.000 0.440 239 I N -2.566 118.184 120.570 0.299 0.000 3.191 239 I HA 0.454 4.624 4.170 -0.001 0.000 0.313 239 I C -1.349 174.703 176.117 -0.108 0.000 1.193 239 I CA -0.884 60.509 61.300 0.156 0.000 0.968 239 I CB 2.371 40.130 38.000 -0.402 0.000 1.262 239 I HN 0.353 nan 8.210 nan 0.000 0.456 240 D N 3.297 123.509 120.400 -0.313 0.000 2.473 240 D HA 0.426 5.065 4.640 -0.001 0.000 0.226 240 D C -1.978 174.241 176.300 -0.134 0.000 1.089 240 D CA -2.385 51.338 54.000 -0.461 0.000 0.883 240 D CB 1.614 42.006 40.800 -0.681 0.000 1.029 240 D HN 0.255 nan 8.370 nan 0.000 0.517 241 P HA -0.142 nan 4.420 nan 0.000 0.218 241 P C 1.303 178.423 177.300 -0.300 0.000 1.146 241 P CA 1.341 64.354 63.100 -0.146 0.000 0.813 241 P CB 0.035 31.632 31.700 -0.171 0.000 0.778 242 T N -3.307 111.055 114.554 -0.319 0.000 2.977 242 T HA -0.119 4.231 4.350 -0.001 0.000 0.271 242 T C 1.556 176.073 174.700 -0.304 0.000 1.105 242 T CA 0.906 62.734 62.100 -0.455 0.000 1.116 242 T CB -0.843 67.968 68.868 -0.096 0.000 0.878 242 T HN 0.237 nan 8.240 nan 0.000 0.509 243 E N 0.419 120.500 120.200 -0.198 0.000 2.268 243 E HA -0.002 4.347 4.350 -0.001 0.000 0.195 243 E C 1.511 177.913 176.600 -0.330 0.000 0.995 243 E CA 0.430 56.733 56.400 -0.161 0.000 0.836 243 E CB -0.200 29.456 29.700 -0.074 0.000 0.763 243 E HN 0.326 nan 8.360 nan 0.000 0.491 244 L N -0.050 120.921 121.223 -0.420 0.000 2.549 244 L HA -0.093 4.246 4.340 -0.001 0.000 0.229 244 L C 1.412 178.201 176.870 -0.135 0.000 1.158 244 L CA 1.189 55.812 54.840 -0.362 0.000 0.842 244 L CB -0.368 41.524 42.059 -0.278 0.000 0.952 244 L HN 0.097 nan 8.230 nan 0.000 0.452 245 F N -0.233 119.670 119.950 -0.078 0.000 2.187 245 F HA -0.074 4.452 4.527 -0.001 0.000 0.295 245 F C 2.175 177.942 175.800 -0.055 0.000 1.091 245 F CA 0.735 58.701 58.000 -0.056 0.000 1.308 245 F CB -0.655 38.324 39.000 -0.035 0.000 1.030 245 F HN 0.200 nan 8.300 nan 0.000 0.487 246 D N 0.754 121.245 120.400 0.151 0.000 2.363 246 D HA 0.042 4.681 4.640 -0.001 0.000 0.220 246 D C 0.951 177.280 176.300 0.049 0.000 0.994 246 D CA 0.613 54.662 54.000 0.082 0.000 0.890 246 D CB 0.063 40.906 40.800 0.072 0.000 0.906 246 D HN 0.283 nan 8.370 nan 0.000 0.530 247 I N 0.000 120.587 120.570 0.028 0.000 2.984 247 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 247 I CA 0.000 61.315 61.300 0.026 0.000 1.566 247 I CB 0.000 38.009 38.000 0.015 0.000 1.214 247 I HN 0.000 nan 8.210 nan 0.000 0.494