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 2h4g_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.668 176.600 0.113 0.000 1.382 2 E CA 0.000 56.444 56.400 0.073 0.000 0.976 2 E CB 0.000 29.739 29.700 0.065 0.000 0.812 3 M N 1.939 121.613 119.600 0.124 0.000 2.319 3 M HA 0.154 4.634 4.480 0.001 0.000 0.265 3 M C 1.464 177.948 176.300 0.306 0.000 1.068 3 M CA 1.588 57.015 55.300 0.212 0.000 1.118 3 M CB -0.012 32.657 32.600 0.114 0.000 1.395 3 M HN 0.549 nan 8.290 nan 0.000 0.435 4 E N 1.449 121.766 120.200 0.195 0.000 2.107 4 E HA -0.127 4.224 4.350 0.001 0.000 0.191 4 E C 1.822 178.552 176.600 0.216 0.000 0.982 4 E CA 1.080 57.592 56.400 0.187 0.000 0.809 4 E CB 0.162 29.914 29.700 0.087 0.000 0.756 4 E HN 0.601 nan 8.360 nan 0.000 0.459 5 K N 0.557 121.050 120.400 0.156 0.000 2.057 5 K HA -0.147 4.174 4.320 0.001 0.000 0.206 5 K C 2.213 178.886 176.600 0.121 0.000 1.050 5 K CA 1.369 57.727 56.287 0.119 0.000 0.935 5 K CB -0.083 32.465 32.500 0.078 0.000 0.715 5 K HN 0.141 nan 8.250 nan 0.000 0.439 6 E N 0.410 120.696 120.200 0.143 0.000 2.110 6 E HA -0.210 4.141 4.350 0.001 0.000 0.193 6 E C 1.807 178.435 176.600 0.045 0.000 0.988 6 E CA 0.876 57.331 56.400 0.091 0.000 0.804 6 E CB -0.057 29.739 29.700 0.160 0.000 0.745 6 E HN 0.243 nan 8.360 nan 0.000 0.458 7 F N 1.960 121.950 119.950 0.065 0.000 2.069 7 F HA -0.161 4.367 4.527 0.001 0.000 0.298 7 F C 1.911 177.733 175.800 0.037 0.000 1.113 7 F CA 1.907 59.944 58.000 0.062 0.000 1.214 7 F CB -0.004 39.121 39.000 0.209 0.000 0.978 7 F HN -0.000 nan 8.300 nan 0.000 0.474 8 E N -0.519 119.839 120.200 0.264 0.000 2.347 8 E HA -0.222 4.129 4.350 0.001 0.000 0.196 8 E C 2.022 178.607 176.600 -0.024 0.000 1.008 8 E CA 0.726 57.211 56.400 0.143 0.000 0.852 8 E CB -0.255 29.559 29.700 0.191 0.000 0.783 8 E HN 0.617 nan 8.360 nan 0.000 0.505 9 Q N 0.826 120.582 119.800 -0.074 0.000 2.137 9 Q HA -0.090 4.250 4.340 0.001 0.000 0.198 9 Q C 2.025 177.881 176.000 -0.238 0.000 0.960 9 Q CA 0.799 56.531 55.803 -0.119 0.000 0.847 9 Q CB 0.193 28.874 28.738 -0.095 0.000 0.915 9 Q HN 0.314 nan 8.270 nan 0.000 0.448 10 I N 0.611 120.928 120.570 -0.421 0.000 2.500 10 I HA -0.146 4.024 4.170 0.001 0.000 0.252 10 I C 1.568 177.318 176.117 -0.611 0.000 1.142 10 I CA 0.748 61.627 61.300 -0.703 0.000 1.451 10 I CB -0.116 37.051 38.000 -1.389 0.000 1.093 10 I HN 0.144 nan 8.210 nan 0.000 0.430 11 D N 1.285 121.436 120.400 -0.415 0.000 2.149 11 D HA -0.181 4.460 4.640 0.001 0.000 0.201 11 D C 2.231 178.482 176.300 -0.082 0.000 0.972 11 D CA 1.068 54.981 54.000 -0.144 0.000 0.835 11 D CB 0.056 40.791 40.800 -0.108 0.000 0.966 11 D HN 0.273 nan 8.370 nan 0.000 0.476 12 K N 0.178 120.522 120.400 -0.093 0.000 2.062 12 K HA -0.062 4.259 4.320 0.001 0.000 0.205 12 K C 1.710 178.267 176.600 -0.071 0.000 1.051 12 K CA 1.543 57.798 56.287 -0.054 0.000 0.941 12 K CB -0.279 32.196 32.500 -0.041 0.000 0.719 12 K HN 0.087 nan 8.250 nan 0.000 0.440 13 S N 0.190 115.820 115.700 -0.116 0.000 2.701 13 S HA 0.129 4.600 4.470 0.001 0.000 0.220 13 S C 1.041 175.571 174.600 -0.117 0.000 0.954 13 S CA 0.215 58.347 58.200 -0.112 0.000 0.936 13 S CB -0.586 62.534 63.200 -0.134 0.000 0.777 13 S HN 0.575 nan 8.310 nan 0.000 0.518 14 G N 1.805 110.542 108.800 -0.105 0.000 2.441 14 G HA2 -0.256 3.705 3.960 0.001 0.000 0.298 14 G HA3 -0.256 3.705 3.960 0.001 0.000 0.298 14 G C 0.199 175.050 174.900 -0.082 0.000 0.949 14 G CA 0.488 45.552 45.100 -0.061 0.000 1.072 14 G HN 1.413 nan 8.290 nan 0.000 0.512 15 S N -2.204 113.373 115.700 -0.206 0.000 2.422 15 S HA 0.365 4.836 4.470 0.001 0.000 0.226 15 S C 0.817 175.274 174.600 -0.239 0.000 1.242 15 S CA -0.445 57.646 58.200 -0.182 0.000 1.231 15 S CB 0.032 63.120 63.200 -0.187 0.000 1.067 15 S HN 0.455 nan 8.310 nan 0.000 0.462 16 W N 1.280 122.529 121.300 -0.086 0.000 2.476 16 W HA 0.211 4.871 4.660 0.001 0.000 0.281 16 W C 2.494 179.025 176.519 0.019 0.000 1.230 16 W CA 0.651 57.952 57.345 -0.074 0.000 1.287 16 W CB -0.158 29.234 29.460 -0.113 0.000 1.108 16 W HN 0.635 nan 8.180 nan 0.000 0.567 17 A N 0.580 123.537 122.820 0.229 0.000 1.883 17 A HA -0.142 4.179 4.320 0.001 0.000 0.217 17 A C 2.065 179.751 177.584 0.170 0.000 1.186 17 A CA 2.494 54.651 52.037 0.201 0.000 0.624 17 A CB -1.280 17.796 19.000 0.125 0.000 0.822 17 A HN 0.188 nan 8.150 nan 0.000 0.444 18 A N -0.185 122.680 122.820 0.076 0.000 1.873 18 A HA -0.037 4.284 4.320 0.001 0.000 0.215 18 A C 2.037 179.638 177.584 0.027 0.000 1.186 18 A CA 1.566 53.618 52.037 0.025 0.000 0.616 18 A CB -0.483 18.500 19.000 -0.030 0.000 0.823 18 A HN 0.406 nan 8.150 nan 0.000 0.442 19 I N -1.458 119.124 120.570 0.019 0.000 2.226 19 I HA -0.224 3.947 4.170 0.001 0.000 0.245 19 I C 2.421 178.627 176.117 0.148 0.000 1.100 19 I CA 1.626 62.944 61.300 0.030 0.000 1.374 19 I CB -1.430 36.531 38.000 -0.065 0.000 1.057 19 I HN 0.562 nan 8.210 nan 0.000 0.413 20 Y N 2.208 122.581 120.300 0.122 0.000 2.181 20 Y HA -0.233 4.318 4.550 0.001 0.000 0.288 20 Y C 2.660 178.624 175.900 0.107 0.000 1.146 20 Y CA 1.608 59.795 58.100 0.146 0.000 1.164 20 Y CB -0.276 38.282 38.460 0.163 0.000 0.982 20 Y HN 0.177 nan 8.280 nan 0.000 0.515 21 Q N 0.219 120.007 119.800 -0.019 0.000 2.167 21 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 21 Q C 1.730 177.688 176.000 -0.070 0.000 0.970 21 Q CA 1.518 57.263 55.803 -0.096 0.000 0.855 21 Q CB -0.402 28.344 28.738 0.013 0.000 0.911 21 Q HN 0.579 nan 8.270 nan 0.000 0.438 22 D N 0.303 120.683 120.400 -0.034 0.000 2.144 22 D HA -0.066 4.574 4.640 0.001 0.000 0.200 22 D C 1.953 178.257 176.300 0.008 0.000 0.978 22 D CA 0.604 54.594 54.000 -0.016 0.000 0.833 22 D CB -0.028 40.760 40.800 -0.020 0.000 0.961 22 D HN 0.260 nan 8.370 nan 0.000 0.470 23 I N 0.630 121.180 120.570 -0.033 0.000 2.315 23 I HA -0.192 3.978 4.170 0.001 0.000 0.248 23 I C 2.444 178.516 176.117 -0.075 0.000 1.117 23 I CA 0.797 62.081 61.300 -0.026 0.000 1.404 23 I CB -0.005 37.996 38.000 0.002 0.000 1.071 23 I HN -0.098 nan 8.210 nan 0.000 0.419 24 R N -0.516 119.869 120.500 -0.191 0.000 2.092 24 R HA -0.193 4.148 4.340 0.001 0.000 0.231 24 R C 2.383 178.654 176.300 -0.047 0.000 1.119 24 R CA 1.172 57.174 56.100 -0.162 0.000 0.970 24 R CB -0.587 29.562 30.300 -0.252 0.000 0.864 24 R HN 0.478 nan 8.270 nan 0.000 0.440 25 H N 1.247 120.261 119.070 -0.094 0.000 2.389 25 H HA -0.040 4.517 4.556 0.001 0.000 0.299 25 H C 0.989 176.284 175.328 -0.054 0.000 1.081 25 H CA 1.362 57.373 56.048 -0.062 0.000 1.345 25 H CB 0.400 30.131 29.762 -0.052 0.000 1.393 25 H HN 0.290 nan 8.280 nan 0.000 0.520 26 E N 0.323 120.572 120.200 0.080 0.000 2.442 26 E HA 0.193 4.543 4.350 0.001 0.000 0.195 26 E C 0.766 177.346 176.600 -0.032 0.000 1.030 26 E CA 0.067 56.488 56.400 0.034 0.000 0.869 26 E CB 0.371 30.115 29.700 0.073 0.000 0.857 26 E HN 0.371 nan 8.360 nan 0.000 0.505 27 A N 1.478 124.278 122.820 -0.033 0.000 2.520 27 A HA 0.077 4.397 4.320 0.001 0.000 0.235 27 A C 0.484 178.020 177.584 -0.081 0.000 1.065 27 A CA -0.085 51.941 52.037 -0.019 0.000 0.764 27 A CB 0.308 19.315 19.000 0.013 0.000 1.002 27 A HN 0.061 nan 8.150 nan 0.000 0.502 28 S N 0.300 115.951 115.700 -0.082 0.000 2.573 28 S HA 0.269 4.739 4.470 0.001 0.000 0.277 28 S C -0.117 174.263 174.600 -0.368 0.000 1.346 28 S CA 0.310 58.327 58.200 -0.306 0.000 1.034 28 S CB 0.438 63.485 63.200 -0.255 0.000 0.879 28 S HN 0.742 nan 8.310 nan 0.000 0.528 29 D N 0.632 120.589 120.400 -0.738 0.000 2.476 29 D HA 0.506 5.147 4.640 0.001 0.000 0.251 29 D C -1.524 174.280 176.300 -0.828 0.000 1.291 29 D CA -0.296 53.391 54.000 -0.522 0.000 0.939 29 D CB 0.295 40.924 40.800 -0.285 0.000 1.221 29 D HN 0.182 nan 8.370 nan 0.000 0.567 30 F N 2.939 122.559 119.950 -0.549 0.000 2.579 30 F HA 0.595 5.122 4.527 0.001 0.000 0.324 30 F C -1.717 174.019 175.800 -0.106 0.000 1.058 30 F CA -1.966 55.753 58.000 -0.469 0.000 0.944 30 F CB 1.431 39.945 39.000 -0.809 0.000 1.245 30 F HN 0.104 nan 8.300 nan 0.000 0.477 31 P HA 0.127 nan 4.420 nan 0.000 0.275 31 P C -0.669 176.792 177.300 0.268 0.000 1.227 31 P CA -0.191 63.025 63.100 0.192 0.000 0.781 31 P CB 1.001 32.778 31.700 0.128 0.000 0.906 32 C N 3.151 122.586 119.300 0.225 0.000 2.624 32 C HA 0.266 4.726 4.460 0.001 0.000 0.263 32 C C 2.255 177.305 174.990 0.099 0.000 1.587 32 C CA -0.383 58.756 59.018 0.200 0.000 1.718 32 C CB -1.722 26.134 27.740 0.194 0.000 3.050 32 C HN 0.769 nan 8.230 nan 0.000 0.517 33 R N 1.070 121.620 120.500 0.084 0.000 2.112 33 R HA -0.156 4.185 4.340 0.001 0.000 0.242 33 R C 1.731 178.021 176.300 -0.016 0.000 1.137 33 R CA 2.169 58.289 56.100 0.034 0.000 0.944 33 R CB -0.239 30.084 30.300 0.040 0.000 0.857 33 R HN 0.427 nan 8.270 nan 0.000 0.435 34 V N 1.069 120.976 119.914 -0.012 0.000 2.343 34 V HA -0.227 3.893 4.120 0.001 0.000 0.247 34 V C 2.538 178.438 176.094 -0.325 0.000 1.051 34 V CA 1.919 64.164 62.300 -0.091 0.000 1.036 34 V CB -0.874 30.956 31.823 0.011 0.000 0.654 34 V HN 0.596 nan 8.190 nan 0.000 0.451 35 A N -0.773 121.876 122.820 -0.285 0.000 2.019 35 A HA -0.163 4.158 4.320 0.001 0.000 0.219 35 A C 2.063 179.458 177.584 -0.316 0.000 1.164 35 A CA 1.385 53.127 52.037 -0.491 0.000 0.644 35 A CB -0.276 18.727 19.000 0.004 0.000 0.805 35 A HN 0.396 nan 8.150 nan 0.000 0.449 36 K N -0.263 120.041 120.400 -0.160 0.000 2.417 36 K HA 0.283 4.604 4.320 0.001 0.000 0.196 36 K C -0.031 176.509 176.600 -0.100 0.000 1.023 36 K CA -0.087 56.145 56.287 -0.093 0.000 1.122 36 K CB -0.240 32.242 32.500 -0.030 0.000 0.850 36 K HN 0.461 nan 8.250 nan 0.000 0.521 37 L N 1.982 123.115 121.223 -0.151 0.000 2.453 37 L HA 0.030 4.371 4.340 0.001 0.000 0.272 37 L C -1.193 175.620 176.870 -0.095 0.000 1.182 37 L CA -1.285 53.488 54.840 -0.111 0.000 0.858 37 L CB 0.358 42.342 42.059 -0.125 0.000 1.120 37 L HN -0.128 nan 8.230 nan 0.000 0.474 38 P HA -0.229 nan 4.420 nan 0.000 0.217 38 P C 1.081 178.359 177.300 -0.036 0.000 1.151 38 P CA 1.415 64.493 63.100 -0.037 0.000 0.849 38 P CB 0.078 31.764 31.700 -0.023 0.000 0.787 39 K N -1.613 118.763 120.400 -0.040 0.000 2.439 39 K HA -0.013 4.307 4.320 0.001 0.000 0.197 39 K C 0.922 177.506 176.600 -0.026 0.000 1.041 39 K CA 1.123 57.395 56.287 -0.024 0.000 0.970 39 K CB -0.439 32.051 32.500 -0.016 0.000 0.773 39 K HN 0.072 nan 8.250 nan 0.000 0.479 40 N N 1.296 119.949 118.700 -0.079 0.000 2.214 40 N HA 0.023 4.763 4.740 0.001 0.000 0.214 40 N C 0.668 176.151 175.510 -0.045 0.000 1.132 40 N CA 0.100 53.097 53.050 -0.089 0.000 0.856 40 N CB 0.755 39.011 38.487 -0.385 0.000 1.020 40 N HN 0.319 nan 8.380 nan 0.000 0.509 41 K N 1.798 122.181 120.400 -0.029 0.000 2.063 41 K HA -0.128 4.192 4.320 0.001 0.000 0.208 41 K C 1.045 177.654 176.600 0.016 0.000 1.048 41 K CA 1.508 57.789 56.287 -0.010 0.000 0.928 41 K CB 0.125 32.620 32.500 -0.008 0.000 0.713 41 K HN 0.156 nan 8.250 nan 0.000 0.442 42 N N 0.210 118.927 118.700 0.028 0.000 2.434 42 N HA -0.061 4.680 4.740 0.001 0.000 0.196 42 N C 0.491 176.039 175.510 0.064 0.000 1.183 42 N CA 0.351 53.421 53.050 0.034 0.000 0.849 42 N CB 0.148 38.654 38.487 0.031 0.000 0.992 42 N HN 0.178 nan 8.380 nan 0.000 0.460 43 R N -0.724 119.841 120.500 0.109 0.000 2.397 43 R HA 0.242 4.583 4.340 0.001 0.000 0.241 43 R C -0.541 175.856 176.300 0.163 0.000 0.914 43 R CA -0.216 55.988 56.100 0.173 0.000 1.071 43 R CB 0.206 30.693 30.300 0.311 0.000 1.116 43 R HN 0.173 nan 8.270 nan 0.000 0.524 44 N N 0.880 119.645 118.700 0.108 0.000 2.372 44 N HA 0.131 4.872 4.740 0.001 0.000 0.285 44 N C 0.120 175.611 175.510 -0.032 0.000 1.008 44 N CA -0.231 52.865 53.050 0.076 0.000 0.880 44 N CB 2.288 40.835 38.487 0.099 0.000 1.239 44 N HN 0.015 nan 8.380 nan 0.000 0.484 45 R N 1.847 122.280 120.500 -0.112 0.000 2.093 45 R HA 0.030 4.370 4.340 0.001 0.000 0.224 45 R C -0.374 175.605 176.300 -0.534 0.000 1.101 45 R CA 1.216 57.104 56.100 -0.354 0.000 0.979 45 R CB 0.228 30.248 30.300 -0.466 0.000 0.877 45 R HN 0.476 nan 8.270 nan 0.000 0.441 46 Y N -0.230 120.084 120.300 0.023 0.000 2.350 46 Y HA 0.325 4.876 4.550 0.002 0.000 0.338 46 Y C 0.805 176.723 175.900 0.031 0.000 0.961 46 Y CA -1.017 57.100 58.100 0.027 0.000 1.100 46 Y CB 1.567 40.041 38.460 0.025 0.000 1.179 46 Y HN -0.144 nan 8.280 nan 0.000 0.454 47 R N 0.929 121.529 120.500 0.167 0.000 2.105 47 R HA -0.151 4.189 4.340 0.001 0.000 0.239 47 R C 0.047 176.411 176.300 0.107 0.000 1.135 47 R CA 2.016 58.179 56.100 0.106 0.000 0.967 47 R CB 0.142 30.492 30.300 0.082 0.000 0.861 47 R HN 0.754 nan 8.270 nan 0.000 0.442 48 D N -0.219 120.257 120.400 0.127 0.000 2.328 48 D HA 0.054 4.695 4.640 0.001 0.000 0.226 48 D C -0.433 175.915 176.300 0.079 0.000 1.066 48 D CA 0.309 54.363 54.000 0.090 0.000 0.861 48 D CB 0.780 41.624 40.800 0.074 0.000 0.912 48 D HN -0.016 nan 8.370 nan 0.000 0.521 49 V N 0.960 120.940 119.914 0.109 0.000 2.357 49 V HA 0.327 4.448 4.120 0.001 0.000 0.281 49 V C -0.193 175.944 176.094 0.073 0.000 1.015 49 V CA -0.468 61.876 62.300 0.072 0.000 0.827 49 V CB 1.579 33.453 31.823 0.086 0.000 1.018 49 V HN -0.124 nan 8.190 nan 0.000 0.432 50 S N 5.972 121.687 115.700 0.025 0.000 2.599 50 S HA 0.704 5.175 4.470 0.001 0.000 0.287 50 S C -2.912 171.654 174.600 -0.057 0.000 1.105 50 S CA -1.180 57.046 58.200 0.043 0.000 0.899 50 S CB 2.860 66.108 63.200 0.080 0.000 1.100 50 S HN 0.572 nan 8.310 nan 0.000 0.482 51 P HA 0.371 nan 4.420 nan 0.000 0.284 51 P C -1.010 176.292 177.300 0.003 0.000 1.253 51 P CA -0.430 62.620 63.100 -0.084 0.000 0.800 51 P CB 0.251 31.950 31.700 -0.000 0.000 0.961 52 F N 1.438 121.402 119.950 0.023 0.000 2.506 52 F HA 0.029 4.556 4.527 0.001 0.000 0.351 52 F C 1.932 177.711 175.800 -0.035 0.000 1.136 52 F CA 0.177 58.182 58.000 0.009 0.000 1.298 52 F CB -0.343 38.609 39.000 -0.081 0.000 1.145 52 F HN 0.318 nan 8.300 nan 0.000 0.593 53 D N 0.240 120.783 120.400 0.237 0.000 2.144 53 D HA -0.211 4.430 4.640 0.001 0.000 0.199 53 D C 2.011 178.374 176.300 0.106 0.000 0.984 53 D CA 2.005 56.094 54.000 0.150 0.000 0.834 53 D CB -0.409 40.472 40.800 0.136 0.000 0.955 53 D HN 0.786 nan 8.370 nan 0.000 0.465 54 H N 0.440 119.541 119.070 0.051 0.000 2.457 54 H HA 0.017 4.574 4.556 0.001 0.000 0.294 54 H C 1.493 176.849 175.328 0.047 0.000 1.064 54 H CA 1.824 57.856 56.048 -0.026 0.000 1.330 54 H CB -0.206 29.421 29.762 -0.225 0.000 1.395 54 H HN 0.039 nan 8.280 nan 0.000 0.541 55 S N 0.436 115.921 115.700 -0.360 0.000 2.629 55 S HA 0.148 4.618 4.470 0.001 0.000 0.236 55 S C 0.744 175.339 174.600 -0.009 0.000 1.010 55 S CA -0.776 57.367 58.200 -0.095 0.000 0.981 55 S CB -0.053 63.102 63.200 -0.074 0.000 0.919 55 S HN 0.634 nan 8.310 nan 0.000 0.514 56 R N 1.208 121.706 120.500 -0.003 0.000 2.641 56 R HA 0.333 4.674 4.340 0.001 0.000 0.269 56 R C -0.417 175.881 176.300 -0.003 0.000 1.074 56 R CA -0.521 55.581 56.100 0.003 0.000 1.133 56 R CB 0.202 30.533 30.300 0.052 0.000 1.029 56 R HN 0.124 nan 8.270 nan 0.000 0.488 57 I N 2.756 123.296 120.570 -0.049 0.000 2.352 57 I HA 0.150 4.320 4.170 0.001 0.000 0.290 57 I C 0.268 176.351 176.117 -0.056 0.000 1.036 57 I CA -0.365 60.903 61.300 -0.054 0.000 1.336 57 I CB 1.067 39.007 38.000 -0.100 0.000 1.407 57 I HN 0.624 nan 8.210 nan 0.000 0.497 58 K N 6.790 127.194 120.400 0.007 0.000 2.227 58 K HA 0.493 4.813 4.320 0.001 0.000 0.280 58 K C -0.455 176.179 176.600 0.057 0.000 1.041 58 K CA -0.637 55.673 56.287 0.037 0.000 0.905 58 K CB 1.513 34.064 32.500 0.084 0.000 1.068 58 K HN 0.425 nan 8.250 nan 0.000 0.470 59 L N 3.319 124.544 121.223 0.002 0.000 2.426 59 L HA 0.083 4.424 4.340 0.001 0.000 0.271 59 L C 0.648 177.606 176.870 0.146 0.000 1.169 59 L CA -0.158 54.676 54.840 -0.010 0.000 0.836 59 L CB 0.205 42.221 42.059 -0.071 0.000 1.112 59 L HN 0.612 nan 8.230 nan 0.000 0.465 60 H N 2.902 121.977 119.070 0.008 0.000 2.966 60 H HA 0.108 4.665 4.556 0.001 0.000 0.217 60 H C -0.375 174.966 175.328 0.021 0.000 1.906 60 H CA -0.475 55.586 56.048 0.022 0.000 1.351 60 H CB -0.018 29.769 29.762 0.042 0.000 1.722 60 H HN 0.514 nan 8.280 nan 0.000 0.562 61 Q N -0.521 119.350 119.800 0.118 0.000 2.456 61 Q HA 0.279 4.619 4.340 0.001 0.000 0.284 61 Q C -0.245 175.782 176.000 0.046 0.000 1.061 61 Q CA -0.952 54.893 55.803 0.070 0.000 0.799 61 Q CB 1.656 30.425 28.738 0.052 0.000 1.445 61 Q HN 0.267 nan 8.270 nan 0.000 0.411 62 E N 0.860 121.082 120.200 0.036 0.000 2.122 62 E HA -0.136 4.214 4.350 0.001 0.000 0.190 62 E C 0.493 177.108 176.600 0.025 0.000 0.977 62 E CA 1.091 57.507 56.400 0.027 0.000 0.820 62 E CB 0.120 29.834 29.700 0.023 0.000 0.770 62 E HN 0.765 nan 8.360 nan 0.000 0.462 63 D N 1.120 121.535 120.400 0.026 0.000 2.157 63 D HA -0.160 4.481 4.640 0.001 0.000 0.197 63 D C 0.368 176.680 176.300 0.020 0.000 0.995 63 D CA 1.190 55.205 54.000 0.024 0.000 0.860 63 D CB 0.170 40.989 40.800 0.031 0.000 1.016 63 D HN -0.063 nan 8.370 nan 0.000 0.452 64 N N -0.780 117.925 118.700 0.010 0.000 2.500 64 N HA 0.099 4.840 4.740 0.001 0.000 0.291 64 N C -1.522 173.977 175.510 -0.018 0.000 1.092 64 N CA -0.411 52.642 53.050 0.005 0.000 0.890 64 N CB 1.595 40.082 38.487 0.001 0.000 1.466 64 N HN 0.132 nan 8.380 nan 0.000 0.507 65 D N 1.985 122.397 120.400 0.019 0.000 2.358 65 D HA -0.001 4.640 4.640 0.001 0.000 0.224 65 D C -0.127 176.181 176.300 0.013 0.000 1.123 65 D CA -0.071 53.936 54.000 0.011 0.000 0.833 65 D CB -0.473 40.355 40.800 0.046 0.000 0.946 65 D HN 0.370 nan 8.370 nan 0.000 0.505 66 Y N 0.856 121.095 120.300 -0.102 0.000 2.299 66 Y HA 0.524 5.074 4.550 0.001 0.000 0.326 66 Y C -0.597 175.229 175.900 -0.124 0.000 1.164 66 Y CA -0.994 57.053 58.100 -0.088 0.000 1.234 66 Y CB 0.722 39.147 38.460 -0.058 0.000 1.219 66 Y HN 0.027 nan 8.280 nan 0.000 0.497 67 I N 5.723 125.592 120.570 -1.169 0.000 2.743 67 I HA 0.186 4.357 4.170 0.001 0.000 0.292 67 I C -1.472 174.065 176.117 -0.966 0.000 1.343 67 I CA -0.770 60.026 61.300 -0.841 0.000 1.038 67 I CB 1.573 39.344 38.000 -0.382 0.000 1.311 67 I HN 0.656 nan 8.210 nan 0.000 0.426 68 N N 6.345 124.697 118.700 -0.580 0.000 2.671 68 N HA 0.468 5.209 4.740 0.001 0.000 0.274 68 N C -1.113 174.286 175.510 -0.185 0.000 1.188 68 N CA 0.341 53.224 53.050 -0.278 0.000 1.065 68 N CB 0.253 38.708 38.487 -0.053 0.000 1.415 68 N HN 0.646 nan 8.380 nan 0.000 0.511 69 A N 1.540 124.244 122.820 -0.193 0.000 2.566 69 A HA 0.614 4.934 4.320 0.001 0.000 0.297 69 A C -0.961 176.566 177.584 -0.095 0.000 1.059 69 A CA -0.657 51.304 52.037 -0.126 0.000 0.691 69 A CB 1.157 20.070 19.000 -0.145 0.000 1.282 69 A HN 0.335 nan 8.150 nan 0.000 0.401 70 S N 0.557 116.224 115.700 -0.055 0.000 2.513 70 S HA 0.623 5.094 4.470 0.001 0.000 0.299 70 S C -0.875 173.731 174.600 0.010 0.000 1.087 70 S CA -0.505 57.683 58.200 -0.020 0.000 1.012 70 S CB 1.563 64.753 63.200 -0.016 0.000 1.044 70 S HN 1.039 nan 8.310 nan 0.000 0.485 71 L N 4.045 125.284 121.223 0.027 0.000 2.268 71 L HA 0.463 4.804 4.340 0.001 0.000 0.289 71 L C -0.998 175.851 176.870 -0.035 0.000 1.064 71 L CA -0.262 54.580 54.840 0.002 0.000 0.824 71 L CB 0.014 42.069 42.059 -0.007 0.000 1.202 71 L HN 0.511 nan 8.230 nan 0.000 0.433 72 I N 5.173 125.714 120.570 -0.048 0.000 2.278 72 I HA 0.166 4.337 4.170 0.001 0.000 0.296 72 I C 0.311 176.191 176.117 -0.394 0.000 1.121 72 I CA -0.097 61.087 61.300 -0.193 0.000 1.267 72 I CB 0.177 38.227 38.000 0.083 0.000 1.447 72 I HN 0.636 nan 8.210 nan 0.000 0.509 73 K N 7.425 127.259 120.400 -0.944 0.000 2.257 73 K HA 0.319 4.639 4.320 0.001 0.000 0.270 73 K C -0.348 175.962 176.600 -0.483 0.000 1.098 73 K CA -0.537 55.404 56.287 -0.576 0.000 0.943 73 K CB 0.503 32.771 32.500 -0.387 0.000 1.316 73 K HN 0.306 nan 8.250 nan 0.000 0.447 74 M N 3.747 123.223 119.600 -0.206 0.000 2.264 74 M HA 0.033 4.514 4.480 0.001 0.000 0.340 74 M C 1.019 177.306 176.300 -0.021 0.000 1.420 74 M CA 0.350 55.624 55.300 -0.044 0.000 1.254 74 M CB 0.319 32.953 32.600 0.056 0.000 1.575 74 M HN 0.725 nan 8.290 nan 0.000 0.452 75 E N 2.903 123.115 120.200 0.020 0.000 2.023 75 E HA -0.243 4.107 4.350 0.001 0.000 0.196 75 E C 1.501 178.116 176.600 0.026 0.000 1.003 75 E CA 1.897 58.314 56.400 0.029 0.000 0.809 75 E CB 0.200 29.941 29.700 0.068 0.000 0.755 75 E HN 0.781 nan 8.360 nan 0.000 0.449 76 E N -0.215 120.011 120.200 0.043 0.000 2.051 76 E HA -0.200 4.151 4.350 0.001 0.000 0.192 76 E C 1.926 178.541 176.600 0.024 0.000 0.991 76 E CA 1.085 57.507 56.400 0.036 0.000 0.799 76 E CB -0.192 29.537 29.700 0.047 0.000 0.748 76 E HN 0.323 nan 8.360 nan 0.000 0.449 77 A N 0.197 123.034 122.820 0.029 0.000 2.015 77 A HA -0.152 4.168 4.320 0.001 0.000 0.219 77 A C 1.074 178.653 177.584 -0.007 0.000 1.163 77 A CA 1.326 53.376 52.037 0.021 0.000 0.646 77 A CB -0.204 18.823 19.000 0.045 0.000 0.806 77 A HN 0.488 nan 8.150 nan 0.000 0.448 78 Q N -2.201 117.586 119.800 -0.021 0.000 2.504 78 Q HA -0.191 4.149 4.340 0.001 0.000 0.274 78 Q C 0.021 175.967 176.000 -0.090 0.000 1.103 78 Q CA 1.050 56.824 55.803 -0.048 0.000 0.962 78 Q CB -1.269 27.447 28.738 -0.036 0.000 1.322 78 Q HN 0.790 nan 8.270 nan 0.000 0.500 79 R N -0.321 120.103 120.500 -0.127 0.000 2.744 79 R HA 0.692 5.033 4.340 0.001 0.000 0.279 79 R C -1.221 174.866 176.300 -0.355 0.000 0.977 79 R CA -0.361 55.587 56.100 -0.253 0.000 0.906 79 R CB 2.020 32.147 30.300 -0.290 0.000 1.197 79 R HN 0.023 nan 8.270 nan 0.000 0.463 80 S N 1.311 116.732 115.700 -0.465 0.000 2.568 80 S HA 0.665 5.136 4.470 0.001 0.000 0.293 80 S C -1.796 172.468 174.600 -0.559 0.000 1.089 80 S CA -0.481 57.483 58.200 -0.393 0.000 0.945 80 S CB 1.149 64.222 63.200 -0.212 0.000 1.077 80 S HN 0.450 nan 8.310 nan 0.000 0.485 81 Y N 0.119 120.389 120.300 -0.049 0.000 2.562 81 Y HA 0.573 5.124 4.550 0.001 0.000 0.345 81 Y C -0.494 175.387 175.900 -0.033 0.000 1.045 81 Y CA -0.928 57.166 58.100 -0.011 0.000 1.028 81 Y CB 1.036 39.519 38.460 0.039 0.000 1.297 81 Y HN 0.422 nan 8.280 nan 0.000 0.463 82 I N 3.769 124.418 120.570 0.132 0.000 2.359 82 I HA 0.244 4.415 4.170 0.001 0.000 0.284 82 I C -1.246 174.902 176.117 0.053 0.000 1.018 82 I CA -0.628 60.698 61.300 0.043 0.000 1.173 82 I CB 0.932 38.913 38.000 -0.032 0.000 1.326 82 I HN 0.307 nan 8.210 nan 0.000 0.462 83 L N 6.103 127.352 121.223 0.043 0.000 2.265 83 L HA 0.468 4.808 4.340 0.001 0.000 0.288 83 L C 0.257 177.125 176.870 -0.004 0.000 1.058 83 L CA 0.354 55.208 54.840 0.023 0.000 0.809 83 L CB 1.412 43.478 42.059 0.013 0.000 1.179 83 L HN 0.480 nan 8.230 nan 0.000 0.429 84 T N 2.989 117.550 114.554 0.011 0.000 2.912 84 T HA 0.269 4.620 4.350 0.001 0.000 0.299 84 T C -0.576 174.122 174.700 -0.004 0.000 1.052 84 T CA -0.569 61.525 62.100 -0.011 0.000 0.996 84 T CB 1.011 69.873 68.868 -0.009 0.000 1.070 84 T HN 0.588 nan 8.240 nan 0.000 0.465 85 Q N 1.992 121.775 119.800 -0.029 0.000 3.383 85 Q HA 0.011 4.352 4.340 0.001 0.000 0.396 85 Q C 0.846 176.741 176.000 -0.176 0.000 1.054 85 Q CA 0.704 56.476 55.803 -0.051 0.000 1.234 85 Q CB -0.086 28.611 28.738 -0.068 0.000 1.085 85 Q HN 0.896 nan 8.270 nan 0.000 0.473 86 G N 5.371 114.078 108.800 -0.155 0.000 2.187 86 G HA2 0.069 4.029 3.960 0.001 0.000 0.239 86 G HA3 0.069 4.029 3.960 0.001 0.000 0.239 86 G C -2.503 172.190 174.900 -0.345 0.000 1.200 86 G CA -0.933 43.948 45.100 -0.365 0.000 0.888 86 G HN 0.437 nan 8.290 nan 0.000 0.482 87 P HA 0.371 nan 4.420 nan 0.000 0.282 87 P C -0.010 177.159 177.300 -0.218 0.000 1.259 87 P CA -0.608 62.236 63.100 -0.426 0.000 0.826 87 P CB 1.241 32.497 31.700 -0.739 0.000 1.064 88 L N 3.273 124.402 121.223 -0.156 0.000 2.400 88 L HA 0.391 4.732 4.340 0.001 0.000 0.264 88 L C -1.347 175.480 176.870 -0.071 0.000 1.061 88 L CA -2.047 52.736 54.840 -0.096 0.000 0.799 88 L CB 0.882 42.897 42.059 -0.074 0.000 1.240 88 L HN 0.263 nan 8.230 nan 0.000 0.461 89 P HA -0.150 nan 4.420 nan 0.000 0.217 89 P C 0.585 177.871 177.300 -0.024 0.000 1.148 89 P CA 1.217 64.306 63.100 -0.018 0.000 0.828 89 P CB 0.027 31.719 31.700 -0.014 0.000 0.783 90 N N -1.888 116.785 118.700 -0.044 0.000 2.336 90 N HA -0.011 4.730 4.740 0.001 0.000 0.189 90 N C 0.803 176.195 175.510 -0.198 0.000 1.113 90 N CA 1.043 54.051 53.050 -0.069 0.000 0.858 90 N CB -0.885 37.590 38.487 -0.019 0.000 0.970 90 N HN 0.175 nan 8.380 nan 0.000 0.471 91 T N -4.041 110.401 114.554 -0.188 0.000 3.085 91 T HA 0.220 4.570 4.350 0.001 0.000 0.264 91 T C 1.534 176.072 174.700 -0.269 0.000 1.019 91 T CA -0.274 61.655 62.100 -0.285 0.000 0.910 91 T CB -0.882 67.980 68.868 -0.010 0.000 1.059 91 T HN 0.107 nan 8.240 nan 0.000 0.542 92 C N 1.589 120.758 119.300 -0.219 0.000 2.425 92 C HA 0.145 4.605 4.460 0.001 0.000 0.277 92 C C 3.042 177.808 174.990 -0.372 0.000 1.280 92 C CA 0.884 59.762 59.018 -0.234 0.000 1.744 92 C CB -1.367 26.356 27.740 -0.029 0.000 1.989 92 C HN 0.779 nan 8.230 nan 0.000 0.491 93 G N -0.510 108.100 108.800 -0.316 0.000 2.402 93 G HA2 -0.185 3.776 3.960 0.001 0.000 0.216 93 G HA3 -0.185 3.776 3.960 0.001 0.000 0.216 93 G C 1.118 175.979 174.900 -0.064 0.000 1.162 93 G CA 0.795 45.774 45.100 -0.202 0.000 0.777 93 G HN 0.734 nan 8.290 nan 0.000 0.539 94 H N -1.157 117.878 119.070 -0.058 0.000 2.353 94 H HA -0.047 4.509 4.556 0.000 0.000 0.300 94 H C 2.230 177.474 175.328 -0.140 0.000 1.090 94 H CA 1.041 57.043 56.048 -0.076 0.000 1.327 94 H CB -0.159 29.558 29.762 -0.075 0.000 1.383 94 H HN 0.354 nan 8.280 nan 0.000 0.508 95 F N 0.558 120.358 119.950 -0.249 0.000 2.069 95 F HA -0.265 4.263 4.527 0.000 0.000 0.298 95 F C 1.559 177.055 175.800 -0.508 0.000 1.113 95 F CA 1.523 59.229 58.000 -0.491 0.000 1.214 95 F CB -0.459 38.064 39.000 -0.796 0.000 0.978 95 F HN 0.118 nan 8.300 nan 0.000 0.474 96 W N 0.669 121.861 121.300 -0.181 0.000 2.519 96 W HA -0.015 4.645 4.660 0.000 0.000 0.266 96 W C 2.489 178.949 176.519 -0.099 0.000 1.253 96 W CA 0.873 58.111 57.345 -0.178 0.000 1.274 96 W CB -0.384 29.009 29.460 -0.111 0.000 1.114 96 W HN 0.128 nan 8.180 nan 0.000 0.596 97 E N 0.802 121.049 120.200 0.078 0.000 2.072 97 E HA -0.272 4.079 4.350 0.001 0.000 0.191 97 E C 2.142 178.745 176.600 0.004 0.000 0.985 97 E CA 1.481 57.928 56.400 0.078 0.000 0.801 97 E CB -0.295 29.438 29.700 0.055 0.000 0.750 97 E HN 0.290 nan 8.360 nan 0.000 0.452 98 M N 0.368 119.882 119.600 -0.143 0.000 2.086 98 M HA -0.164 4.317 4.480 0.001 0.000 0.261 98 M C 2.096 178.267 176.300 -0.216 0.000 1.067 98 M CA 1.397 56.561 55.300 -0.227 0.000 1.116 98 M CB 0.003 32.409 32.600 -0.322 0.000 1.348 98 M HN 0.051 nan 8.290 nan 0.000 0.407 99 V N 0.067 119.811 119.914 -0.284 0.000 2.392 99 V HA -0.317 3.803 4.120 0.001 0.000 0.249 99 V C 2.131 178.233 176.094 0.014 0.000 1.059 99 V CA 2.189 64.385 62.300 -0.173 0.000 1.051 99 V CB -1.128 30.630 31.823 -0.109 0.000 0.658 99 V HN 0.764 nan 8.190 nan 0.000 0.455 100 W N 1.155 122.434 121.300 -0.034 0.000 2.408 100 W HA -0.112 4.550 4.660 0.003 0.000 0.311 100 W C 2.344 178.830 176.519 -0.055 0.000 1.190 100 W CA 1.791 59.134 57.345 -0.004 0.000 1.321 100 W CB -0.210 29.268 29.460 0.029 0.000 1.143 100 W HN 0.330 nan 8.180 nan 0.000 0.501 101 E N -0.059 120.204 120.200 0.106 0.000 2.118 101 E HA -0.262 4.089 4.350 0.001 0.000 0.195 101 E C 1.993 178.502 176.600 -0.152 0.000 0.992 101 E CA 1.314 57.664 56.400 -0.083 0.000 0.804 101 E CB -0.214 29.234 29.700 -0.419 0.000 0.741 101 E HN 0.153 nan 8.360 nan 0.000 0.458 102 Q N 0.188 119.895 119.800 -0.156 0.000 2.451 102 Q HA 0.020 4.361 4.340 0.001 0.000 0.206 102 Q C 0.035 175.964 176.000 -0.118 0.000 0.947 102 Q CA 0.388 56.117 55.803 -0.122 0.000 0.937 102 Q CB 0.277 28.939 28.738 -0.126 0.000 1.025 102 Q HN 0.223 nan 8.270 nan 0.000 0.511 103 K N 0.252 120.547 120.400 -0.175 0.000 3.192 103 K HA -0.098 4.223 4.320 0.001 0.000 0.278 103 K C -0.574 175.954 176.600 -0.120 0.000 1.164 103 K CA 0.338 56.507 56.287 -0.196 0.000 0.816 103 K CB -2.034 30.378 32.500 -0.147 0.000 1.256 103 K HN 0.074 nan 8.250 nan 0.000 0.497 104 S N 0.229 115.864 115.700 -0.108 0.000 2.576 104 S HA 0.168 4.638 4.470 0.001 0.000 0.276 104 S C 1.255 175.806 174.600 -0.082 0.000 1.339 104 S CA -0.538 57.619 58.200 -0.073 0.000 1.039 104 S CB 1.768 64.927 63.200 -0.068 0.000 0.902 104 S HN 0.456 nan 8.310 nan 0.000 0.516 105 R N 0.846 121.272 120.500 -0.123 0.000 2.344 105 R HA 0.242 4.583 4.340 0.001 0.000 0.209 105 R C 0.572 176.856 176.300 -0.026 0.000 0.886 105 R CA 0.156 56.144 56.100 -0.187 0.000 1.040 105 R CB 0.256 30.197 30.300 -0.598 0.000 1.114 105 R HN 0.697 nan 8.270 nan 0.000 0.547 106 G N 0.210 109.041 108.800 0.051 0.000 2.571 106 G HA2 0.530 4.490 3.960 0.001 0.000 0.304 106 G HA3 0.530 4.490 3.960 0.001 0.000 0.304 106 G C -1.711 173.314 174.900 0.209 0.000 1.314 106 G CA -0.375 44.844 45.100 0.198 0.000 0.975 106 G HN -0.013 nan 8.290 nan 0.000 0.485 107 V N 1.167 121.257 119.914 0.293 0.000 2.483 107 V HA 0.440 4.561 4.120 0.001 0.000 0.297 107 V C -0.422 175.799 176.094 0.211 0.000 1.027 107 V CA -0.683 61.792 62.300 0.291 0.000 0.855 107 V CB 1.790 33.918 31.823 0.508 0.000 0.995 107 V HN 0.584 nan 8.190 nan 0.000 0.424 108 V N 6.013 125.978 119.914 0.085 0.000 2.311 108 V HA 0.433 4.554 4.120 0.001 0.000 0.275 108 V C 0.019 175.960 176.094 -0.254 0.000 1.022 108 V CA -0.266 62.000 62.300 -0.057 0.000 0.830 108 V CB 1.336 32.989 31.823 -0.284 0.000 1.012 108 V HN 0.909 nan 8.190 nan 0.000 0.452 109 M N 5.557 124.951 119.600 -0.343 0.000 2.113 109 M HA 0.461 4.942 4.480 0.001 0.000 0.352 109 M C -0.166 175.922 176.300 -0.354 0.000 1.170 109 M CA -0.288 54.626 55.300 -0.643 0.000 1.053 109 M CB 0.942 33.182 32.600 -0.601 0.000 1.601 109 M HN 0.575 nan 8.290 nan 0.000 0.459 110 L N 4.060 125.011 121.223 -0.453 0.000 2.728 110 L HA 0.255 4.596 4.340 0.001 0.000 0.238 110 L C -0.079 176.665 176.870 -0.210 0.000 1.143 110 L CA -0.199 54.446 54.840 -0.326 0.000 0.937 110 L CB -0.427 41.279 42.059 -0.590 0.000 1.225 110 L HN 0.754 nan 8.230 nan 0.000 0.507 111 N N -1.012 117.629 118.700 -0.098 0.000 2.701 111 N HA 0.511 5.252 4.740 0.001 0.000 0.290 111 N C -0.581 175.088 175.510 0.265 0.000 1.338 111 N CA -0.972 52.102 53.050 0.040 0.000 0.799 111 N CB 1.234 39.721 38.487 0.001 0.000 1.491 111 N HN -0.146 nan 8.380 nan 0.000 0.540 112 R N -0.254 120.397 120.500 0.250 0.000 2.668 112 R HA 0.399 4.740 4.340 0.001 0.000 0.279 112 R C 0.582 177.042 176.300 0.268 0.000 0.976 112 R CA -0.941 55.354 56.100 0.325 0.000 0.978 112 R CB 1.727 32.153 30.300 0.209 0.000 1.133 112 R HN 0.400 nan 8.270 nan 0.000 0.484 113 V N 1.575 121.666 119.914 0.296 0.000 2.332 113 V HA -0.186 3.935 4.120 0.001 0.000 0.248 113 V C 1.076 177.252 176.094 0.136 0.000 1.055 113 V CA 1.661 64.086 62.300 0.208 0.000 1.038 113 V CB -0.232 31.685 31.823 0.156 0.000 0.651 113 V HN 0.641 nan 8.190 nan 0.000 0.450 114 M N 0.060 119.734 119.600 0.124 0.000 2.243 114 M HA 0.459 4.940 4.480 0.001 0.000 0.324 114 M C -0.995 175.363 176.300 0.096 0.000 1.031 114 M CA -0.121 55.235 55.300 0.093 0.000 0.949 114 M CB 1.692 34.334 32.600 0.070 0.000 1.615 114 M HN 0.148 nan 8.290 nan 0.000 0.430 115 E N 3.428 123.683 120.200 0.090 0.000 2.292 115 E HA 0.321 4.671 4.350 0.001 0.000 0.272 115 E C -1.039 175.611 176.600 0.083 0.000 0.881 115 E CA -0.741 55.712 56.400 0.089 0.000 0.754 115 E CB 1.854 31.609 29.700 0.091 0.000 1.201 115 E HN 0.661 nan 8.360 nan 0.000 0.425 116 K N 1.358 121.804 120.400 0.077 0.000 3.156 116 K HA -0.312 4.009 4.320 0.001 0.000 0.266 116 K C 0.688 177.326 176.600 0.062 0.000 0.966 116 K CA 0.662 56.991 56.287 0.070 0.000 0.719 116 K CB -1.506 31.043 32.500 0.081 0.000 1.333 116 K HN 1.086 nan 8.250 nan 0.000 0.468 117 G N -1.086 107.747 108.800 0.055 0.000 2.245 117 G HA2 -0.362 3.599 3.960 0.001 0.000 0.264 117 G HA3 -0.362 3.599 3.960 0.001 0.000 0.264 117 G C 0.118 175.047 174.900 0.049 0.000 0.985 117 G CA 0.642 45.770 45.100 0.047 0.000 0.625 117 G HN 0.433 nan 8.290 nan 0.000 0.536 118 S N -0.242 115.494 115.700 0.060 0.000 2.549 118 S HA 0.669 5.140 4.470 0.001 0.000 0.297 118 S C 0.281 174.918 174.600 0.062 0.000 1.115 118 S CA -0.645 57.591 58.200 0.061 0.000 1.059 118 S CB 1.550 64.797 63.200 0.078 0.000 1.046 118 S HN 0.385 nan 8.310 nan 0.000 0.506 119 L N 3.777 125.028 121.223 0.046 0.000 2.401 119 L HA 0.234 4.574 4.340 0.001 0.000 0.283 119 L C 1.176 178.074 176.870 0.045 0.000 1.151 119 L CA -0.286 54.579 54.840 0.043 0.000 0.942 119 L CB 0.038 42.110 42.059 0.021 0.000 1.283 119 L HN 0.483 nan 8.230 nan 0.000 0.442 120 K N 0.889 121.334 120.400 0.075 0.000 2.525 120 K HA 0.100 4.421 4.320 0.001 0.000 0.192 120 K C 0.074 176.719 176.600 0.075 0.000 1.029 120 K CA 0.217 56.558 56.287 0.090 0.000 1.029 120 K CB -0.081 32.489 32.500 0.117 0.000 0.814 120 K HN 0.559 nan 8.250 nan 0.000 0.503 121 C N -0.475 118.869 119.300 0.072 0.000 3.279 121 C HA 0.584 5.045 4.460 0.001 0.000 0.386 121 C C -0.771 174.263 174.990 0.073 0.000 1.081 121 C CA -1.080 57.981 59.018 0.072 0.000 1.192 121 C CB 0.736 28.580 27.740 0.174 0.000 1.552 121 C HN 0.442 nan 8.230 nan 0.000 0.559 122 A N 3.218 126.065 122.820 0.045 0.000 2.406 122 A HA 0.494 4.815 4.320 0.001 0.000 0.243 122 A C 0.131 177.749 177.584 0.057 0.000 1.082 122 A CA 0.151 52.211 52.037 0.038 0.000 0.786 122 A CB 0.184 19.197 19.000 0.020 0.000 1.029 122 A HN 1.021 nan 8.150 nan 0.000 0.495 123 Q N 0.854 120.607 119.800 -0.078 0.000 2.431 123 Q HA 0.274 4.614 4.340 0.001 0.000 0.234 123 Q C -0.438 175.443 176.000 -0.200 0.000 1.203 123 Q CA 0.485 56.091 55.803 -0.328 0.000 0.902 123 Q CB -0.440 28.080 28.738 -0.363 0.000 1.455 123 Q HN 0.700 nan 8.270 nan 0.000 0.515 124 Y N 1.485 121.752 120.300 -0.055 0.000 2.507 124 Y HA 0.419 4.970 4.550 0.001 0.000 0.254 124 Y C -0.953 175.311 175.900 0.606 0.000 1.171 124 Y CA -1.333 56.915 58.100 0.246 0.000 1.238 124 Y CB -0.364 38.114 38.460 0.031 0.000 1.148 124 Y HN 0.375 nan 8.280 nan 0.000 0.525 125 W N 0.347 121.590 121.300 -0.094 0.000 3.127 125 W HA 0.783 5.444 4.660 0.002 0.000 0.330 125 W C -3.276 173.191 176.519 -0.088 0.000 1.187 125 W CA -3.030 54.281 57.345 -0.056 0.000 1.198 125 W CB 0.895 30.172 29.460 -0.306 0.000 1.408 125 W HN -0.257 nan 8.180 nan 0.000 0.529 126 P HA 0.066 nan 4.420 nan 0.000 0.276 126 P C -0.282 176.964 177.300 -0.090 0.000 1.230 126 P CA 0.376 63.391 63.100 -0.141 0.000 0.776 126 P CB 1.791 33.450 31.700 -0.067 0.000 0.888 127 Q N 1.280 120.980 119.800 -0.168 0.000 2.392 127 Q HA 0.085 4.426 4.340 0.001 0.000 0.203 127 Q C 0.133 176.132 176.000 -0.000 0.000 0.917 127 Q CA 0.772 56.543 55.803 -0.053 0.000 0.939 127 Q CB 0.271 28.939 28.738 -0.117 0.000 1.063 127 Q HN 0.472 nan 8.270 nan 0.000 0.516 128 K N -0.360 120.025 120.400 -0.025 0.000 2.535 128 K HA 0.152 4.473 4.320 0.001 0.000 0.250 128 K C -0.432 176.155 176.600 -0.021 0.000 0.948 128 K CA -0.347 55.930 56.287 -0.017 0.000 0.796 128 K CB 1.833 34.314 32.500 -0.031 0.000 1.216 128 K HN -0.163 nan 8.250 nan 0.000 0.432 129 E N 1.667 121.860 120.200 -0.010 0.000 2.086 129 E HA -0.296 4.055 4.350 0.001 0.000 0.205 129 E C 1.494 178.076 176.600 -0.029 0.000 1.027 129 E CA 2.047 58.438 56.400 -0.016 0.000 0.830 129 E CB 0.122 29.816 29.700 -0.010 0.000 0.751 129 E HN 0.649 nan 8.360 nan 0.000 0.456 130 E N 0.593 120.776 120.200 -0.030 0.000 2.472 130 E HA -0.160 4.191 4.350 0.001 0.000 0.200 130 E C 0.069 176.641 176.600 -0.048 0.000 1.046 130 E CA 0.833 57.211 56.400 -0.035 0.000 0.871 130 E CB 0.073 29.755 29.700 -0.031 0.000 0.806 130 E HN 0.011 nan 8.360 nan 0.000 0.533 131 K N 2.738 123.105 120.400 -0.055 0.000 2.459 131 K HA 0.108 4.429 4.320 0.001 0.000 0.218 131 K C 0.123 176.668 176.600 -0.093 0.000 1.067 131 K CA -0.238 56.005 56.287 -0.074 0.000 1.045 131 K CB 0.839 33.293 32.500 -0.076 0.000 1.623 131 K HN 0.263 nan 8.250 nan 0.000 0.509 132 E N 2.670 122.810 120.200 -0.100 0.000 2.349 132 E HA 0.202 4.553 4.350 0.001 0.000 0.265 132 E C -0.506 175.982 176.600 -0.185 0.000 1.064 132 E CA -0.243 56.082 56.400 -0.126 0.000 0.886 132 E CB 1.091 30.724 29.700 -0.112 0.000 1.036 132 E HN 0.205 nan 8.360 nan 0.000 0.413 133 M N 2.233 121.679 119.600 -0.257 0.000 2.363 133 M HA 0.446 4.927 4.480 0.001 0.000 0.343 133 M C -0.351 175.595 176.300 -0.590 0.000 1.165 133 M CA -0.654 54.381 55.300 -0.442 0.000 1.046 133 M CB 1.389 33.664 32.600 -0.541 0.000 1.648 133 M HN 0.414 nan 8.290 nan 0.000 0.452 134 I N 2.698 122.901 120.570 -0.612 0.000 2.439 134 I HA 0.314 4.485 4.170 0.001 0.000 0.285 134 I C -1.302 174.497 176.117 -0.529 0.000 1.021 134 I CA -0.389 60.626 61.300 -0.475 0.000 1.091 134 I CB 1.287 39.146 38.000 -0.236 0.000 1.242 134 I HN 0.509 nan 8.210 nan 0.000 0.439 135 F N 5.030 124.973 119.950 -0.012 0.000 2.351 135 F HA 0.261 4.789 4.527 0.000 0.000 0.362 135 F C 1.539 177.339 175.800 0.001 0.000 1.131 135 F CA -0.479 57.531 58.000 0.017 0.000 1.187 135 F CB 0.480 39.524 39.000 0.075 0.000 1.434 135 F HN 0.537 nan 8.300 nan 0.000 0.553 136 E N 1.458 121.708 120.200 0.084 0.000 2.209 136 E HA -0.233 4.118 4.350 0.001 0.000 0.196 136 E C 1.666 178.309 176.600 0.070 0.000 0.993 136 E CA 1.610 58.039 56.400 0.049 0.000 0.819 136 E CB 0.185 29.895 29.700 0.017 0.000 0.745 136 E HN 0.698 nan 8.360 nan 0.000 0.477 137 D N -1.000 119.461 120.400 0.102 0.000 2.194 137 D HA -0.119 4.522 4.640 0.001 0.000 0.204 137 D C 1.652 178.016 176.300 0.106 0.000 0.964 137 D CA 1.587 55.644 54.000 0.096 0.000 0.846 137 D CB -0.383 40.474 40.800 0.095 0.000 0.962 137 D HN 0.204 nan 8.370 nan 0.000 0.490 138 T N -3.763 110.866 114.554 0.125 0.000 3.085 138 T HA 0.138 4.489 4.350 0.001 0.000 0.264 138 T C 0.434 175.167 174.700 0.055 0.000 1.019 138 T CA -0.177 61.984 62.100 0.102 0.000 0.910 138 T CB -0.522 68.421 68.868 0.125 0.000 1.059 138 T HN 0.028 nan 8.240 nan 0.000 0.542 139 N N 0.797 119.530 118.700 0.054 0.000 2.696 139 N HA -0.126 4.615 4.740 0.001 0.000 0.256 139 N C -1.134 174.355 175.510 -0.035 0.000 1.031 139 N CA 0.405 53.456 53.050 0.001 0.000 0.730 139 N CB -1.762 36.707 38.487 -0.030 0.000 0.894 139 N HN 0.724 nan 8.380 nan 0.000 0.544 140 L N -0.333 120.913 121.223 0.038 0.000 2.409 140 L HA 0.521 4.862 4.340 0.001 0.000 0.262 140 L C 0.109 177.002 176.870 0.039 0.000 0.992 140 L CA -0.882 53.971 54.840 0.021 0.000 0.817 140 L CB 2.197 44.327 42.059 0.117 0.000 1.350 140 L HN 0.078 nan 8.230 nan 0.000 0.411 141 K N 2.009 122.383 120.400 -0.042 0.000 2.316 141 K HA 0.727 5.048 4.320 0.001 0.000 0.251 141 K C -1.829 174.709 176.600 -0.103 0.000 0.934 141 K CA -0.672 55.552 56.287 -0.105 0.000 0.802 141 K CB 2.193 34.628 32.500 -0.109 0.000 1.171 141 K HN 0.394 nan 8.250 nan 0.000 0.426 142 L N 2.517 123.642 121.223 -0.163 0.000 2.381 142 L HA 0.536 4.876 4.340 0.001 0.000 0.274 142 L C -1.506 175.276 176.870 -0.147 0.000 0.988 142 L CA 0.146 54.877 54.840 -0.182 0.000 0.824 142 L CB 2.255 44.173 42.059 -0.233 0.000 1.263 142 L HN 0.658 nan 8.230 nan 0.000 0.410 143 T N 5.208 119.696 114.554 -0.110 0.000 2.848 143 T HA 0.452 4.803 4.350 0.001 0.000 0.285 143 T C -0.934 173.740 174.700 -0.042 0.000 0.995 143 T CA -0.404 61.653 62.100 -0.072 0.000 0.970 143 T CB 1.501 70.335 68.868 -0.057 0.000 0.976 143 T HN 0.570 nan 8.240 nan 0.000 0.441 144 L N 4.650 125.863 121.223 -0.016 0.000 2.361 144 L HA 0.323 4.664 4.340 0.001 0.000 0.278 144 L C 0.549 177.420 176.870 0.001 0.000 1.113 144 L CA 0.117 54.967 54.840 0.016 0.000 0.849 144 L CB -0.114 41.976 42.059 0.051 0.000 1.155 144 L HN 0.611 nan 8.230 nan 0.000 0.452 145 I N 2.515 123.084 120.570 -0.001 0.000 2.927 145 I HA 0.175 4.346 4.170 0.001 0.000 0.268 145 I C 0.749 176.866 176.117 0.000 0.000 1.153 145 I CA 1.047 62.344 61.300 -0.004 0.000 1.459 145 I CB -0.821 37.175 38.000 -0.006 0.000 1.149 145 I HN 0.820 nan 8.210 nan 0.000 0.443 146 S N 0.855 116.556 115.700 0.003 0.000 2.627 146 S HA 0.530 5.001 4.470 0.001 0.000 0.268 146 S C -1.268 173.335 174.600 0.004 0.000 1.130 146 S CA -0.912 57.290 58.200 0.003 0.000 0.819 146 S CB 2.075 65.274 63.200 -0.002 0.000 1.100 146 S HN 0.278 nan 8.310 nan 0.000 0.465 147 E N -0.046 120.156 120.200 0.004 0.000 2.354 147 E HA 0.555 4.906 4.350 0.001 0.000 0.283 147 E C -2.196 174.396 176.600 -0.013 0.000 0.938 147 E CA -0.741 55.660 56.400 0.001 0.000 0.777 147 E CB 1.689 31.408 29.700 0.031 0.000 1.222 147 E HN 0.446 nan 8.360 nan 0.000 0.423 148 D N 3.551 123.933 120.400 -0.030 0.000 2.472 148 D HA 0.287 4.928 4.640 0.001 0.000 0.234 148 D C -0.750 175.487 176.300 -0.105 0.000 1.088 148 D CA -0.447 53.522 54.000 -0.051 0.000 0.882 148 D CB 0.572 41.351 40.800 -0.036 0.000 1.037 148 D HN 0.503 nan 8.370 nan 0.000 0.520 149 I N 4.048 124.557 120.570 -0.101 0.000 2.471 149 I HA 0.154 4.324 4.170 0.001 0.000 0.286 149 I C 1.031 177.017 176.117 -0.217 0.000 1.079 149 I CA -0.247 60.965 61.300 -0.146 0.000 1.398 149 I CB 0.536 38.487 38.000 -0.081 0.000 1.403 149 I HN 0.116 nan 8.210 nan 0.000 0.530 150 K N 3.098 123.273 120.400 -0.375 0.000 2.296 150 K HA 0.323 4.643 4.320 0.001 0.000 0.243 150 K C 0.953 177.387 176.600 -0.277 0.000 1.082 150 K CA -0.620 55.419 56.287 -0.413 0.000 0.929 150 K CB 0.822 32.816 32.500 -0.844 0.000 1.353 150 K HN 0.419 nan 8.250 nan 0.000 0.536 151 S N -0.129 115.480 115.700 -0.152 0.000 2.402 151 S HA -0.143 4.328 4.470 0.001 0.000 0.229 151 S C 1.161 175.827 174.600 0.110 0.000 1.021 151 S CA 1.726 59.960 58.200 0.056 0.000 0.974 151 S CB -0.056 63.282 63.200 0.229 0.000 0.800 151 S HN 0.560 nan 8.310 nan 0.000 0.484 152 Y N -0.847 119.394 120.300 -0.098 0.000 2.858 152 Y HA 0.468 5.019 4.550 0.001 0.000 0.270 152 Y C -0.471 175.350 175.900 -0.133 0.000 1.063 152 Y CA -1.374 56.669 58.100 -0.096 0.000 1.263 152 Y CB -0.532 37.876 38.460 -0.087 0.000 1.378 152 Y HN 0.288 nan 8.280 nan 0.000 0.578 153 Y N -1.591 118.347 120.300 -0.604 0.000 2.592 153 Y HA 0.830 5.381 4.550 0.001 0.000 0.334 153 Y C -1.438 174.332 175.900 -0.218 0.000 1.136 153 Y CA -1.489 56.341 58.100 -0.450 0.000 1.042 153 Y CB 1.397 39.540 38.460 -0.529 0.000 1.325 153 Y HN -0.058 nan 8.280 nan 0.000 0.457 154 T N 2.573 117.125 114.554 -0.003 0.000 2.893 154 T HA 0.645 4.996 4.350 0.001 0.000 0.291 154 T C -1.441 173.326 174.700 0.112 0.000 1.028 154 T CA -0.777 61.295 62.100 -0.047 0.000 0.995 154 T CB 1.896 70.749 68.868 -0.025 0.000 1.051 154 T HN 0.603 nan 8.240 nan 0.000 0.470 155 V N 3.528 123.457 119.914 0.026 0.000 2.378 155 V HA 0.498 4.619 4.120 0.001 0.000 0.288 155 V C -0.114 175.921 176.094 -0.098 0.000 1.016 155 V CA -0.836 61.428 62.300 -0.060 0.000 0.840 155 V CB 1.368 33.184 31.823 -0.012 0.000 0.994 155 V HN 0.687 nan 8.190 nan 0.000 0.431 156 R N 3.480 123.902 120.500 -0.130 0.000 2.445 156 R HA 0.484 4.825 4.340 0.001 0.000 0.308 156 R C -0.541 175.702 176.300 -0.094 0.000 0.961 156 R CA -0.635 55.428 56.100 -0.062 0.000 0.862 156 R CB 2.349 32.638 30.300 -0.019 0.000 1.144 156 R HN 0.714 nan 8.270 nan 0.000 0.447 157 Q N 4.291 124.057 119.800 -0.057 0.000 2.360 157 Q HA 0.324 4.665 4.340 0.001 0.000 0.254 157 Q C -1.087 174.901 176.000 -0.021 0.000 0.975 157 Q CA -0.337 55.440 55.803 -0.044 0.000 0.912 157 Q CB 0.666 29.386 28.738 -0.030 0.000 1.212 157 Q HN 0.480 nan 8.270 nan 0.000 0.452 158 L N 2.168 123.379 121.223 -0.019 0.000 2.313 158 L HA 0.603 4.944 4.340 0.001 0.000 0.268 158 L C -0.287 176.568 176.870 -0.026 0.000 1.010 158 L CA -0.890 53.932 54.840 -0.030 0.000 0.814 158 L CB 1.736 43.758 42.059 -0.063 0.000 1.304 158 L HN 0.587 nan 8.230 nan 0.000 0.441 159 E N 1.551 121.727 120.200 -0.039 0.000 2.185 159 E HA 0.404 4.754 4.350 0.001 0.000 0.261 159 E C -1.745 174.841 176.600 -0.024 0.000 0.879 159 E CA -0.818 55.576 56.400 -0.010 0.000 0.756 159 E CB 1.974 31.673 29.700 -0.002 0.000 1.152 159 E HN 0.367 nan 8.360 nan 0.000 0.416 160 L N 4.533 125.783 121.223 0.045 0.000 2.272 160 L HA 0.398 4.739 4.340 0.001 0.000 0.289 160 L C -0.819 176.171 176.870 0.201 0.000 1.032 160 L CA -0.103 54.790 54.840 0.089 0.000 0.810 160 L CB 1.377 43.560 42.059 0.207 0.000 1.205 160 L HN 0.598 nan 8.230 nan 0.000 0.422 161 E N 3.795 124.018 120.200 0.038 0.000 2.199 161 E HA 0.250 4.600 4.350 0.001 0.000 0.265 161 E C -1.019 175.404 176.600 -0.294 0.000 0.882 161 E CA -0.770 55.599 56.400 -0.050 0.000 0.759 161 E CB 1.080 30.756 29.700 -0.040 0.000 1.148 161 E HN 0.591 nan 8.360 nan 0.000 0.412 162 N N 5.544 123.864 118.700 -0.634 0.000 2.415 162 N HA 0.062 4.803 4.740 0.001 0.000 0.250 162 N C 0.746 176.045 175.510 -0.350 0.000 1.127 162 N CA 0.048 52.627 53.050 -0.784 0.000 0.945 162 N CB 0.459 38.178 38.487 -1.281 0.000 1.196 162 N HN 0.721 nan 8.380 nan 0.000 0.499 163 L N 1.964 123.047 121.223 -0.232 0.000 2.187 163 L HA -0.184 4.157 4.340 0.001 0.000 0.213 163 L C 1.780 178.584 176.870 -0.110 0.000 1.100 163 L CA 1.075 55.835 54.840 -0.134 0.000 0.765 163 L CB -0.435 41.566 42.059 -0.097 0.000 0.904 163 L HN 0.489 nan 8.230 nan 0.000 0.437 164 T N -1.500 112.975 114.554 -0.131 0.000 2.777 164 T HA -0.147 4.204 4.350 0.001 0.000 0.266 164 T C 1.834 176.497 174.700 -0.061 0.000 1.040 164 T CA 1.963 64.013 62.100 -0.083 0.000 1.141 164 T CB -0.239 68.581 68.868 -0.080 0.000 0.868 164 T HN 0.546 nan 8.240 nan 0.000 0.444 165 T N -1.394 113.114 114.554 -0.077 0.000 3.022 165 T HA 0.200 4.551 4.350 0.001 0.000 0.250 165 T C 0.947 175.640 174.700 -0.011 0.000 1.060 165 T CA 0.063 62.151 62.100 -0.020 0.000 1.013 165 T CB -0.038 68.847 68.868 0.027 0.000 0.982 165 T HN 0.369 nan 8.240 nan 0.000 0.508 166 Q N 0.146 119.917 119.800 -0.048 0.000 2.424 166 Q HA -0.180 4.161 4.340 0.001 0.000 0.234 166 Q C -0.090 175.924 176.000 0.023 0.000 0.748 166 Q CA 1.006 56.794 55.803 -0.024 0.000 1.286 166 Q CB -1.407 27.326 28.738 -0.008 0.000 1.494 166 Q HN 0.852 nan 8.270 nan 0.000 0.683 167 E N 1.239 121.478 120.200 0.065 0.000 2.343 167 E HA 0.314 4.664 4.350 0.001 0.000 0.269 167 E C -0.033 176.736 176.600 0.283 0.000 1.047 167 E CA 0.583 57.103 56.400 0.200 0.000 0.874 167 E CB 0.845 30.754 29.700 0.348 0.000 1.033 167 E HN 0.213 nan 8.360 nan 0.000 0.409 168 T N 1.592 116.313 114.554 0.277 0.000 2.907 168 T HA 0.691 5.041 4.350 0.001 0.000 0.292 168 T C -0.364 174.484 174.700 0.247 0.000 1.043 168 T CA -1.003 61.261 62.100 0.275 0.000 1.003 168 T CB 1.590 70.536 68.868 0.130 0.000 1.084 168 T HN 0.489 nan 8.240 nan 0.000 0.483 169 R N 0.289 120.928 120.500 0.233 0.000 2.698 169 R HA 0.470 4.811 4.340 0.001 0.000 0.275 169 R C -1.093 175.248 176.300 0.068 0.000 1.001 169 R CA -0.873 55.281 56.100 0.090 0.000 0.896 169 R CB 2.401 32.681 30.300 -0.032 0.000 1.218 169 R HN 0.803 nan 8.270 nan 0.000 0.462 170 E N 3.149 123.365 120.200 0.026 0.000 2.167 170 E HA 0.225 4.576 4.350 0.001 0.000 0.284 170 E C -0.687 175.920 176.600 0.011 0.000 1.016 170 E CA -0.483 55.927 56.400 0.017 0.000 0.817 170 E CB 0.754 30.459 29.700 0.008 0.000 1.080 170 E HN 0.268 nan 8.360 nan 0.000 0.397 171 I N 5.862 126.453 120.570 0.035 0.000 2.406 171 I HA 0.278 4.449 4.170 0.001 0.000 0.290 171 I C -0.095 176.051 176.117 0.049 0.000 0.999 171 I CA -0.768 60.579 61.300 0.078 0.000 1.124 171 I CB 1.180 39.295 38.000 0.192 0.000 1.289 171 I HN 0.531 nan 8.210 nan 0.000 0.441 172 L N 5.683 126.919 121.223 0.021 0.000 2.289 172 L HA 0.383 4.724 4.340 0.001 0.000 0.285 172 L C 0.172 176.937 176.870 -0.176 0.000 1.049 172 L CA -0.421 54.330 54.840 -0.147 0.000 0.804 172 L CB 0.960 42.911 42.059 -0.180 0.000 1.195 172 L HN 0.528 nan 8.230 nan 0.000 0.428 173 H N 4.000 122.815 119.070 -0.425 0.000 2.551 173 H HA 0.348 4.905 4.556 0.001 0.000 0.321 173 H C -1.482 173.554 175.328 -0.487 0.000 1.028 173 H CA -0.635 55.233 56.048 -0.300 0.000 1.215 173 H CB 1.066 30.686 29.762 -0.237 0.000 1.414 173 H HN 0.365 nan 8.280 nan 0.000 0.480 174 F N 4.424 124.245 119.950 -0.215 0.000 2.332 174 F HA 0.173 4.701 4.527 0.001 0.000 0.368 174 F C 0.393 176.205 175.800 0.020 0.000 1.110 174 F CA -0.566 57.406 58.000 -0.047 0.000 1.087 174 F CB 0.614 39.529 39.000 -0.141 0.000 1.235 174 F HN 0.548 nan 8.300 nan 0.000 0.470 175 H N 3.734 122.841 119.070 0.061 0.000 2.597 175 H HA 0.215 4.772 4.556 0.001 0.000 0.303 175 H C -1.267 174.135 175.328 0.124 0.000 1.057 175 H CA -0.767 55.267 56.048 -0.022 0.000 1.261 175 H CB 0.677 30.359 29.762 -0.135 0.000 1.397 175 H HN 0.690 nan 8.280 nan 0.000 0.461 176 Y N 4.938 125.287 120.300 0.082 0.000 2.425 176 Y HA 0.022 4.572 4.550 0.001 0.000 0.347 176 Y C 1.130 177.034 175.900 0.006 0.000 0.976 176 Y CA -0.125 57.846 58.100 -0.216 0.000 1.190 176 Y CB 0.920 39.011 38.460 -0.616 0.000 1.136 176 Y HN 0.730 nan 8.280 nan 0.000 0.517 177 T N -1.594 113.017 114.554 0.095 0.000 3.069 177 T HA -0.013 4.338 4.350 0.001 0.000 0.252 177 T C 0.868 175.702 174.700 0.224 0.000 1.053 177 T CA 0.586 62.729 62.100 0.072 0.000 0.964 177 T CB -0.177 68.605 68.868 -0.144 0.000 1.005 177 T HN 0.646 nan 8.240 nan 0.000 0.532 178 T N -2.309 112.493 114.554 0.412 0.000 3.266 178 T HA 0.259 4.609 4.350 0.001 0.000 0.278 178 T C -0.542 174.406 174.700 0.413 0.000 1.010 178 T CA -0.811 61.504 62.100 0.358 0.000 0.909 178 T CB -0.374 68.655 68.868 0.268 0.000 1.122 178 T HN 0.372 nan 8.240 nan 0.000 0.536 179 W N 3.976 125.374 121.300 0.163 0.000 2.288 179 W HA 0.494 5.155 4.660 0.002 0.000 0.325 179 W C -3.085 173.382 176.519 -0.085 0.000 1.019 179 W CA -3.422 53.855 57.345 -0.114 0.000 1.403 179 W CB 1.057 30.248 29.460 -0.448 0.000 1.226 179 W HN 0.103 nan 8.180 nan 0.000 0.391 180 P HA -0.025 nan 4.420 nan 0.000 0.268 180 P C -0.093 177.278 177.300 0.117 0.000 1.205 180 P CA 0.454 63.657 63.100 0.171 0.000 0.771 180 P CB 0.763 32.538 31.700 0.125 0.000 0.858 181 D N 2.910 123.333 120.400 0.037 0.000 2.424 181 D HA -0.032 4.609 4.640 0.001 0.000 0.244 181 D C 0.207 176.538 176.300 0.052 0.000 1.134 181 D CA -0.216 53.732 54.000 -0.087 0.000 0.881 181 D CB -0.016 40.747 40.800 -0.062 0.000 1.191 181 D HN 0.339 nan 8.370 nan 0.000 0.445 182 F N -0.400 119.508 119.950 -0.070 0.000 3.006 182 F HA -0.178 4.349 4.527 0.001 0.000 0.289 182 F C 1.144 176.926 175.800 -0.028 0.000 0.772 182 F CA 1.202 59.167 58.000 -0.059 0.000 1.162 182 F CB -1.471 37.499 39.000 -0.050 0.000 1.382 182 F HN 0.685 nan 8.300 nan 0.000 0.406 183 G N -0.851 108.026 108.800 0.130 0.000 3.175 183 G HA2 0.782 4.743 3.960 0.001 0.000 0.255 183 G HA3 0.782 4.743 3.960 0.001 0.000 0.255 183 G C -0.714 174.279 174.900 0.154 0.000 1.352 183 G CA -0.079 45.091 45.100 0.116 0.000 1.037 183 G HN 0.715 nan 8.290 nan 0.000 0.556 184 V N -3.255 116.607 119.914 -0.087 0.000 3.102 184 V HA 0.779 4.899 4.120 0.001 0.000 0.312 184 V C -2.800 172.748 176.094 -0.909 0.000 1.135 184 V CA -2.401 59.566 62.300 -0.557 0.000 1.022 184 V CB 1.574 33.063 31.823 -0.558 0.000 1.056 184 V HN 0.549 nan 8.190 nan 0.000 0.436 185 P HA 0.203 nan 4.420 nan 0.000 0.271 185 P C 0.548 177.573 177.300 -0.459 0.000 1.238 185 P CA 0.010 62.484 63.100 -1.044 0.000 0.794 185 P CB 0.443 31.489 31.700 -1.090 0.000 0.959 186 E N -0.576 119.489 120.200 -0.225 0.000 2.274 186 E HA -0.019 4.332 4.350 0.001 0.000 0.194 186 E C 0.309 176.882 176.600 -0.044 0.000 0.996 186 E CA 0.792 57.124 56.400 -0.114 0.000 0.840 186 E CB 0.048 29.689 29.700 -0.099 0.000 0.772 186 E HN 0.511 nan 8.360 nan 0.000 0.491 187 S N -1.933 113.770 115.700 0.005 0.000 2.595 187 S HA 0.185 4.656 4.470 0.001 0.000 0.270 187 S C -2.757 171.929 174.600 0.143 0.000 1.145 187 S CA -1.205 57.036 58.200 0.068 0.000 0.825 187 S CB 1.644 64.831 63.200 -0.023 0.000 1.107 187 S HN -0.317 nan 8.310 nan 0.000 0.461 188 P HA 0.081 nan 4.420 nan 0.000 0.220 188 P C 1.530 178.699 177.300 -0.219 0.000 1.148 188 P CA 1.780 64.748 63.100 -0.221 0.000 0.803 188 P CB -0.122 31.316 31.700 -0.436 0.000 0.782 189 A N -0.704 121.991 122.820 -0.208 0.000 1.873 189 A HA -0.151 4.170 4.320 0.001 0.000 0.215 189 A C 2.324 179.829 177.584 -0.131 0.000 1.186 189 A CA 2.020 53.901 52.037 -0.260 0.000 0.616 189 A CB -1.443 17.536 19.000 -0.035 0.000 0.823 189 A HN 0.102 nan 8.150 nan 0.000 0.442 190 S N -0.934 114.726 115.700 -0.067 0.000 2.359 190 S HA -0.158 4.313 4.470 0.001 0.000 0.224 190 S C 1.700 176.416 174.600 0.193 0.000 1.035 190 S CA 1.608 59.769 58.200 -0.065 0.000 1.018 190 S CB -0.555 62.482 63.200 -0.272 0.000 0.876 190 S HN 0.617 nan 8.310 nan 0.000 0.448 191 F N 2.308 122.310 119.950 0.087 0.000 2.075 191 F HA -0.064 4.464 4.527 0.001 0.000 0.297 191 F C 1.892 177.766 175.800 0.124 0.000 1.113 191 F CA 1.318 59.428 58.000 0.183 0.000 1.218 191 F CB -0.494 38.579 39.000 0.122 0.000 0.984 191 F HN 0.071 nan 8.300 nan 0.000 0.472 192 L N 0.274 121.383 121.223 -0.189 0.000 2.079 192 L HA -0.263 4.078 4.340 0.001 0.000 0.210 192 L C 2.252 178.914 176.870 -0.346 0.000 1.081 192 L CA 1.710 56.236 54.840 -0.524 0.000 0.752 192 L CB -0.991 40.235 42.059 -1.387 0.000 0.896 192 L HN 0.279 nan 8.230 nan 0.000 0.433 193 N N 0.326 118.925 118.700 -0.168 0.000 2.084 193 N HA -0.271 4.470 4.740 0.001 0.000 0.190 193 N C 1.768 177.275 175.510 -0.005 0.000 1.030 193 N CA 1.462 54.542 53.050 0.051 0.000 0.849 193 N CB -0.251 38.347 38.487 0.185 0.000 1.012 193 N HN 0.245 nan 8.380 nan 0.000 0.423 194 F N 0.489 120.315 119.950 -0.207 0.000 2.102 194 F HA -0.068 4.460 4.527 0.001 0.000 0.298 194 F C 2.009 177.653 175.800 -0.261 0.000 1.105 194 F CA 0.936 58.706 58.000 -0.384 0.000 1.239 194 F CB -0.670 38.211 39.000 -0.198 0.000 0.991 194 F HN 0.162 nan 8.300 nan 0.000 0.474 195 L N -0.301 120.783 121.223 -0.232 0.000 2.042 195 L HA -0.206 4.134 4.340 0.001 0.000 0.210 195 L C 1.988 178.716 176.870 -0.236 0.000 1.076 195 L CA 1.914 56.582 54.840 -0.287 0.000 0.749 195 L CB -1.341 40.480 42.059 -0.397 0.000 0.893 195 L HN 0.130 nan 8.230 nan 0.000 0.432 196 F N -0.223 119.528 119.950 -0.332 0.000 2.325 196 F HA -0.082 4.446 4.527 0.001 0.000 0.299 196 F C 2.378 178.016 175.800 -0.270 0.000 1.090 196 F CA 0.851 58.699 58.000 -0.254 0.000 1.392 196 F CB -0.531 38.373 39.000 -0.160 0.000 1.053 196 F HN 0.046 nan 8.300 nan 0.000 0.521 197 K N 0.131 120.405 120.400 -0.210 0.000 2.097 197 K HA -0.060 4.261 4.320 0.001 0.000 0.205 197 K C 2.217 178.539 176.600 -0.463 0.000 1.050 197 K CA 0.901 57.044 56.287 -0.241 0.000 0.938 197 K CB -0.655 31.676 32.500 -0.281 0.000 0.718 197 K HN 0.134 nan 8.250 nan 0.000 0.442 198 V N 1.187 120.608 119.914 -0.820 0.000 2.307 198 V HA -0.222 3.898 4.120 0.001 0.000 0.245 198 V C 2.448 178.204 176.094 -0.562 0.000 1.045 198 V CA 1.590 63.217 62.300 -1.122 0.000 1.024 198 V CB -0.410 30.872 31.823 -0.902 0.000 0.651 198 V HN 0.293 nan 8.190 nan 0.000 0.449 199 R N 0.115 120.362 120.500 -0.421 0.000 2.080 199 R HA -0.179 4.162 4.340 0.001 0.000 0.236 199 R C 2.278 178.446 176.300 -0.221 0.000 1.137 199 R CA 1.846 57.751 56.100 -0.325 0.000 0.943 199 R CB -0.406 29.607 30.300 -0.478 0.000 0.846 199 R HN 0.624 nan 8.270 nan 0.000 0.431 200 E N 0.534 120.618 120.200 -0.194 0.000 2.265 200 E HA -0.153 4.198 4.350 0.001 0.000 0.196 200 E C 1.895 178.481 176.600 -0.024 0.000 0.996 200 E CA 1.398 57.750 56.400 -0.080 0.000 0.832 200 E CB -0.073 29.609 29.700 -0.030 0.000 0.756 200 E HN 0.367 nan 8.360 nan 0.000 0.491 201 S N -0.421 115.261 115.700 -0.029 0.000 2.481 201 S HA 0.020 4.490 4.470 0.001 0.000 0.231 201 S C 1.771 176.411 174.600 0.066 0.000 0.996 201 S CA 0.722 58.971 58.200 0.080 0.000 0.942 201 S CB 0.058 63.418 63.200 0.267 0.000 0.768 201 S HN 0.407 nan 8.310 nan 0.000 0.520 202 G N 0.423 109.237 108.800 0.023 0.000 2.199 202 G HA2 -0.324 3.637 3.960 0.001 0.000 0.254 202 G HA3 -0.324 3.637 3.960 0.001 0.000 0.254 202 G C 1.041 176.008 174.900 0.111 0.000 0.982 202 G CA 0.513 45.656 45.100 0.072 0.000 0.632 202 G HN 0.615 nan 8.290 nan 0.000 0.529 203 S N 0.029 115.749 115.700 0.033 0.000 2.419 203 S HA -0.012 4.458 4.470 0.001 0.000 0.235 203 S C 2.087 176.703 174.600 0.027 0.000 1.019 203 S CA 1.417 59.617 58.200 -0.001 0.000 0.982 203 S CB -0.179 63.047 63.200 0.044 0.000 0.789 203 S HN 0.542 nan 8.310 nan 0.000 0.490 204 L N 1.147 122.369 121.223 -0.002 0.000 2.591 204 L HA 0.170 4.511 4.340 0.001 0.000 0.228 204 L C 1.200 178.057 176.870 -0.021 0.000 1.133 204 L CA -0.240 54.581 54.840 -0.032 0.000 0.880 204 L CB -0.343 41.675 42.059 -0.069 0.000 1.033 204 L HN 0.161 nan 8.230 nan 0.000 0.450 205 S N 1.474 117.203 115.700 0.049 0.000 2.563 205 S HA 0.050 4.521 4.470 0.001 0.000 0.284 205 S C -0.973 173.604 174.600 -0.038 0.000 1.331 205 S CA -0.976 57.226 58.200 0.002 0.000 1.047 205 S CB 0.665 63.864 63.200 -0.001 0.000 0.859 205 S HN 0.081 nan 8.310 nan 0.000 0.514 206 P HA -0.001 nan 4.420 nan 0.000 0.233 206 P C 0.437 177.667 177.300 -0.116 0.000 1.167 206 P CA 0.757 63.803 63.100 -0.090 0.000 0.770 206 P CB 0.058 31.708 31.700 -0.083 0.000 0.837 207 E N -1.293 118.789 120.200 -0.196 0.000 2.482 207 E HA -0.038 4.312 4.350 0.001 0.000 0.196 207 E C 0.414 176.818 176.600 -0.326 0.000 1.047 207 E CA 0.355 56.592 56.400 -0.273 0.000 0.869 207 E CB -0.039 29.451 29.700 -0.351 0.000 0.836 207 E HN 0.513 nan 8.360 nan 0.000 0.520 208 H N -0.872 118.160 119.070 -0.062 0.000 2.676 208 H HA 0.357 4.914 4.556 0.001 0.000 0.352 208 H C 0.520 175.801 175.328 -0.079 0.000 1.193 208 H CA -0.545 55.463 56.048 -0.068 0.000 1.243 208 H CB 1.099 30.829 29.762 -0.054 0.000 1.751 208 H HN 0.032 nan 8.280 nan 0.000 0.567 209 G N 0.894 109.731 108.800 0.061 0.000 2.634 209 G HA2 0.177 4.138 3.960 0.001 0.000 0.255 209 G HA3 0.177 4.138 3.960 0.001 0.000 0.255 209 G C -2.254 172.631 174.900 -0.025 0.000 1.205 209 G CA -0.935 44.155 45.100 -0.016 0.000 0.884 209 G HN 0.367 nan 8.290 nan 0.000 0.549 210 P HA 0.055 nan 4.420 nan 0.000 0.268 210 P C 0.194 177.470 177.300 -0.041 0.000 1.205 210 P CA -0.124 62.929 63.100 -0.079 0.000 0.771 210 P CB 1.199 32.845 31.700 -0.090 0.000 0.858 211 V N 4.509 124.411 119.914 -0.019 0.000 2.655 211 V HA 0.007 4.127 4.120 0.001 0.000 0.300 211 V C 0.084 176.223 176.094 0.074 0.000 1.044 211 V CA -0.089 62.237 62.300 0.044 0.000 1.095 211 V CB 0.875 32.756 31.823 0.096 0.000 0.952 211 V HN 0.230 nan 8.190 nan 0.000 0.485 212 V N 7.536 127.479 119.914 0.049 0.000 2.461 212 V HA 0.345 4.465 4.120 0.001 0.000 0.275 212 V C 0.049 176.195 176.094 0.088 0.000 1.047 212 V CA -0.139 62.184 62.300 0.038 0.000 0.955 212 V CB 1.325 33.118 31.823 -0.050 0.000 0.988 212 V HN 0.672 nan 8.190 nan 0.000 0.471 213 V N 5.391 125.351 119.914 0.077 0.000 2.540 213 V HA 0.635 4.755 4.120 0.001 0.000 0.302 213 V C -0.700 175.412 176.094 0.031 0.000 1.035 213 V CA -0.636 61.658 62.300 -0.010 0.000 0.873 213 V CB 1.855 33.658 31.823 -0.032 0.000 0.992 213 V HN 1.174 nan 8.190 nan 0.000 0.428 214 H N 2.376 121.378 119.070 -0.114 0.000 3.087 214 H HA 0.622 5.179 4.556 0.002 0.000 0.348 214 H C -0.135 175.093 175.328 -0.165 0.000 1.092 214 H CA -0.394 55.583 56.048 -0.119 0.000 1.285 214 H CB 0.812 30.517 29.762 -0.094 0.000 1.875 214 H HN 0.726 nan 8.280 nan 0.000 0.512 215 C N 1.578 120.760 119.300 -0.196 0.000 2.131 215 C HA 0.546 5.007 4.460 0.001 0.000 0.077 215 C C 2.062 177.116 174.990 0.108 0.000 2.551 215 C CA 0.395 59.305 59.018 -0.180 0.000 1.751 215 C CB 0.255 27.803 27.740 -0.320 0.000 2.559 215 C HN 0.820 nan 8.230 nan 0.000 0.278 216 S N 0.035 115.744 115.700 0.016 0.000 2.444 216 S HA 0.267 4.737 4.470 0.001 0.000 0.223 216 S C 1.923 176.649 174.600 0.210 0.000 1.054 216 S CA 0.927 59.202 58.200 0.124 0.000 0.947 216 S CB -0.689 62.590 63.200 0.132 0.000 0.850 216 S HN 0.943 nan 8.310 nan 0.000 0.527 217 A N -0.189 122.698 122.820 0.111 0.000 2.147 217 A HA 0.511 4.832 4.320 0.001 0.000 0.211 217 A C 1.564 179.157 177.584 0.016 0.000 1.160 217 A CA 0.924 53.029 52.037 0.113 0.000 0.781 217 A CB -0.803 18.069 19.000 -0.214 0.000 0.842 217 A HN 1.376 nan 8.150 nan 0.000 0.475 218 G N -0.279 108.498 108.800 -0.039 0.000 2.160 218 G HA2 -0.277 3.683 3.960 0.001 0.000 0.244 218 G HA3 -0.277 3.683 3.960 0.001 0.000 0.244 218 G C 0.634 175.485 174.900 -0.081 0.000 1.022 218 G CA 0.865 45.936 45.100 -0.048 0.000 0.741 218 G HN 1.380 nan 8.290 nan 0.000 0.508 219 I N -5.058 115.436 120.570 -0.126 0.000 4.866 219 I HA 0.438 4.608 4.170 0.001 0.000 0.325 219 I C 1.830 177.867 176.117 -0.133 0.000 1.240 219 I CA 0.829 62.065 61.300 -0.106 0.000 1.355 219 I CB -0.374 37.579 38.000 -0.077 0.000 1.395 219 I HN 0.076 nan 8.210 nan 0.000 0.479 220 G N 1.983 110.646 108.800 -0.228 0.000 2.662 220 G HA2 -0.044 3.917 3.960 0.001 0.000 0.215 220 G HA3 -0.044 3.917 3.960 0.001 0.000 0.215 220 G C 1.570 176.289 174.900 -0.301 0.000 1.310 220 G CA 0.726 45.670 45.100 -0.260 0.000 0.849 220 G HN 0.210 nan 8.290 nan 0.000 0.568 221 R N 0.269 120.454 120.500 -0.525 0.000 2.081 221 R HA -0.029 4.312 4.340 0.001 0.000 0.235 221 R C 3.053 179.010 176.300 -0.571 0.000 1.131 221 R CA 1.471 57.040 56.100 -0.885 0.000 0.960 221 R CB -0.397 29.028 30.300 -1.458 0.000 0.856 221 R HN 0.309 nan 8.270 nan 0.000 0.436 222 S N -0.063 115.410 115.700 -0.379 0.000 2.370 222 S HA -0.122 4.349 4.470 0.001 0.000 0.226 222 S C 2.005 176.574 174.600 -0.052 0.000 1.033 222 S CA 1.360 59.445 58.200 -0.192 0.000 1.011 222 S CB -0.409 62.699 63.200 -0.153 0.000 0.852 222 S HN 0.635 nan 8.310 nan 0.000 0.457 223 G N 1.176 109.935 108.800 -0.068 0.000 2.402 223 G HA2 -0.156 3.805 3.960 0.001 0.000 0.216 223 G HA3 -0.156 3.805 3.960 0.001 0.000 0.216 223 G C 1.440 176.360 174.900 0.033 0.000 1.162 223 G CA 1.355 46.448 45.100 -0.011 0.000 0.777 223 G HN 0.489 nan 8.290 nan 0.000 0.539 224 T N 0.727 115.308 114.554 0.046 0.000 2.788 224 T HA -0.124 4.227 4.350 0.001 0.000 0.268 224 T C 1.908 176.730 174.700 0.203 0.000 1.044 224 T CA 1.129 63.301 62.100 0.121 0.000 1.139 224 T CB -0.259 68.728 68.868 0.199 0.000 0.867 224 T HN 0.274 nan 8.240 nan 0.000 0.454 225 F N 1.200 121.251 119.950 0.168 0.000 2.113 225 F HA -0.099 4.429 4.527 0.001 0.000 0.297 225 F C 2.351 178.241 175.800 0.150 0.000 1.103 225 F CA 0.675 58.905 58.000 0.383 0.000 1.248 225 F CB -0.606 38.588 39.000 0.324 0.000 0.999 225 F HN 0.139 nan 8.300 nan 0.000 0.475 226 C N 0.156 119.496 119.300 0.065 0.000 2.440 226 C HA -0.079 4.381 4.460 0.001 0.000 0.278 226 C C 2.638 177.480 174.990 -0.246 0.000 1.295 226 C CA 0.661 59.461 59.018 -0.364 0.000 1.738 226 C CB -1.389 25.994 27.740 -0.594 0.000 1.987 226 C HN 0.632 nan 8.230 nan 0.000 0.492 227 L N 2.189 123.360 121.223 -0.087 0.000 2.017 227 L HA -0.046 4.295 4.340 0.001 0.000 0.208 227 L C 2.612 179.462 176.870 -0.034 0.000 1.073 227 L CA 2.447 57.268 54.840 -0.031 0.000 0.745 227 L CB -1.099 40.969 42.059 0.016 0.000 0.894 227 L HN 0.261 nan 8.230 nan 0.000 0.432 228 A N -0.864 121.937 122.820 -0.032 0.000 1.908 228 A HA -0.299 4.021 4.320 0.001 0.000 0.218 228 A C 2.091 179.671 177.584 -0.007 0.000 1.181 228 A CA 2.040 54.072 52.037 -0.009 0.000 0.627 228 A CB -1.077 17.959 19.000 0.061 0.000 0.818 228 A HN 0.602 nan 8.150 nan 0.000 0.445 229 D N -1.117 119.233 120.400 -0.083 0.000 2.084 229 D HA -0.111 4.529 4.640 0.001 0.000 0.194 229 D C 2.011 178.337 176.300 0.043 0.000 0.990 229 D CA 2.055 56.016 54.000 -0.065 0.000 0.826 229 D CB -0.272 40.455 40.800 -0.122 0.000 0.971 229 D HN 0.340 nan 8.370 nan 0.000 0.453 230 T N -0.782 113.824 114.554 0.085 0.000 2.720 230 T HA -0.193 4.158 4.350 0.001 0.000 0.268 230 T C 2.233 176.971 174.700 0.064 0.000 1.037 230 T CA 1.290 63.463 62.100 0.122 0.000 1.144 230 T CB -0.724 68.228 68.868 0.140 0.000 0.864 230 T HN 0.293 nan 8.240 nan 0.000 0.444 231 C N 0.759 120.079 119.300 0.033 0.000 2.425 231 C HA 0.067 4.528 4.460 0.001 0.000 0.277 231 C C 2.704 177.713 174.990 0.032 0.000 1.280 231 C CA 0.359 59.387 59.018 0.017 0.000 1.744 231 C CB -1.360 26.368 27.740 -0.020 0.000 1.989 231 C HN 0.519 nan 8.230 nan 0.000 0.491 232 L N 0.007 121.257 121.223 0.045 0.000 2.056 232 L HA -0.117 4.224 4.340 0.001 0.000 0.207 232 L C 2.504 179.416 176.870 0.070 0.000 1.078 232 L CA 0.948 55.834 54.840 0.077 0.000 0.749 232 L CB -0.677 41.449 42.059 0.111 0.000 0.901 232 L HN 0.297 nan 8.230 nan 0.000 0.433 233 L N -0.288 120.966 121.223 0.050 0.000 2.083 233 L HA -0.190 4.150 4.340 0.001 0.000 0.209 233 L C 2.241 179.133 176.870 0.037 0.000 1.083 233 L CA 1.644 56.506 54.840 0.037 0.000 0.752 233 L CB -0.337 41.738 42.059 0.027 0.000 0.899 233 L HN 0.100 nan 8.230 nan 0.000 0.433 234 L N -0.827 120.420 121.223 0.040 0.000 1.988 234 L HA -0.235 4.106 4.340 0.001 0.000 0.207 234 L C 2.702 179.592 176.870 0.033 0.000 1.071 234 L CA 2.011 56.872 54.840 0.035 0.000 0.744 234 L CB -0.585 41.496 42.059 0.037 0.000 0.893 234 L HN 0.460 nan 8.230 nan 0.000 0.433 235 M N -1.704 117.918 119.600 0.037 0.000 2.358 235 M HA -0.155 4.326 4.480 0.001 0.000 0.264 235 M C 1.565 177.890 176.300 0.040 0.000 1.064 235 M CA 1.856 57.178 55.300 0.037 0.000 1.093 235 M CB -0.569 32.056 32.600 0.042 0.000 1.401 235 M HN 0.063 nan 8.290 nan 0.000 0.440 236 D N 1.303 121.732 120.400 0.049 0.000 2.123 236 D HA -0.087 4.554 4.640 0.001 0.000 0.200 236 D C 1.756 178.073 176.300 0.027 0.000 0.976 236 D CA 1.369 55.397 54.000 0.048 0.000 0.831 236 D CB 0.025 40.864 40.800 0.065 0.000 0.974 236 D HN 0.461 nan 8.370 nan 0.000 0.469 237 K N -0.353 120.060 120.400 0.022 0.000 2.147 237 K HA -0.016 4.304 4.320 0.001 0.000 0.205 237 K C 2.038 178.644 176.600 0.011 0.000 1.049 237 K CA 0.880 57.175 56.287 0.013 0.000 0.936 237 K CB 0.136 32.643 32.500 0.012 0.000 0.722 237 K HN 0.111 nan 8.250 nan 0.000 0.446 238 R N 0.066 120.575 120.500 0.015 0.000 2.335 238 R HA 0.124 4.465 4.340 0.001 0.000 0.210 238 R C -0.161 176.145 176.300 0.011 0.000 0.892 238 R CA -0.158 55.950 56.100 0.013 0.000 1.048 238 R CB 0.526 30.835 30.300 0.016 0.000 1.067 238 R HN -0.107 nan 8.270 nan 0.000 0.524 239 K N 1.927 122.335 120.400 0.013 0.000 3.077 239 K HA -0.180 4.140 4.320 0.001 0.000 0.264 239 K C -0.870 175.737 176.600 0.012 0.000 1.008 239 K CA 0.954 57.247 56.287 0.010 0.000 0.740 239 K CB -1.387 31.113 32.500 -0.001 0.000 1.273 239 K HN 0.297 nan 8.250 nan 0.000 0.477 240 D N -0.925 119.486 120.400 0.018 0.000 2.330 240 D HA 0.292 4.933 4.640 0.001 0.000 0.249 240 D C -1.956 174.358 176.300 0.024 0.000 1.306 240 D CA -1.987 52.025 54.000 0.019 0.000 0.956 240 D CB 1.352 42.162 40.800 0.017 0.000 1.261 240 D HN -0.178 nan 8.370 nan 0.000 0.544 241 P HA -0.112 nan 4.420 nan 0.000 0.216 241 P C 1.163 178.480 177.300 0.028 0.000 1.150 241 P CA 0.922 64.040 63.100 0.030 0.000 0.843 241 P CB 0.378 32.098 31.700 0.033 0.000 0.787 242 S N -0.811 114.906 115.700 0.028 0.000 2.507 242 S HA -0.072 4.398 4.470 0.001 0.000 0.235 242 S C 1.632 176.249 174.600 0.029 0.000 0.988 242 S CA 1.266 59.484 58.200 0.031 0.000 0.944 242 S CB -0.843 62.374 63.200 0.029 0.000 0.762 242 S HN 0.299 nan 8.310 nan 0.000 0.526 243 S N 0.438 116.153 115.700 0.026 0.000 2.671 243 S HA 0.233 4.704 4.470 0.001 0.000 0.220 243 S C 0.180 174.795 174.600 0.025 0.000 0.951 243 S CA -0.436 57.779 58.200 0.025 0.000 0.932 243 S CB -0.114 63.100 63.200 0.023 0.000 0.777 243 S HN 0.094 nan 8.310 nan 0.000 0.508 244 V N 2.417 122.345 119.914 0.023 0.000 2.357 244 V HA 0.400 4.520 4.120 0.001 0.000 0.284 244 V C -0.735 175.365 176.094 0.010 0.000 1.018 244 V CA -0.766 61.544 62.300 0.016 0.000 0.841 244 V CB 1.504 33.331 31.823 0.007 0.000 0.991 244 V HN 0.307 nan 8.190 nan 0.000 0.437 245 D N 4.524 124.934 120.400 0.016 0.000 2.443 245 D HA 0.362 5.003 4.640 0.001 0.000 0.221 245 D C 1.066 177.366 176.300 0.000 0.000 1.097 245 D CA -0.229 53.783 54.000 0.021 0.000 0.865 245 D CB 1.250 42.075 40.800 0.041 0.000 1.034 245 D HN 0.429 nan 8.370 nan 0.000 0.511 246 I N 2.945 123.475 120.570 -0.068 0.000 2.163 246 I HA -0.300 3.871 4.170 0.001 0.000 0.243 246 I C 2.228 178.346 176.117 0.001 0.000 1.085 246 I CA 1.018 62.243 61.300 -0.123 0.000 1.347 246 I CB -0.011 37.711 38.000 -0.465 0.000 1.044 246 I HN 0.303 nan 8.210 nan 0.000 0.408 247 K N 0.763 121.210 120.400 0.078 0.000 2.057 247 K HA -0.222 4.098 4.320 0.001 0.000 0.207 247 K C 2.186 178.848 176.600 0.104 0.000 1.049 247 K CA 1.326 57.697 56.287 0.140 0.000 0.931 247 K CB -0.167 32.437 32.500 0.174 0.000 0.714 247 K HN 0.173 nan 8.250 nan 0.000 0.440 248 K N 1.002 121.452 120.400 0.082 0.000 2.097 248 K HA -0.109 4.211 4.320 0.001 0.000 0.206 248 K C 1.883 178.535 176.600 0.086 0.000 1.049 248 K CA 0.909 57.242 56.287 0.077 0.000 0.933 248 K CB 0.111 32.649 32.500 0.064 0.000 0.717 248 K HN -0.094 nan 8.250 nan 0.000 0.442 249 V N 1.227 121.187 119.914 0.076 0.000 2.427 249 V HA -0.207 3.914 4.120 0.001 0.000 0.248 249 V C 2.120 178.280 176.094 0.110 0.000 1.051 249 V CA 1.316 63.668 62.300 0.087 0.000 1.048 249 V CB -0.364 31.494 31.823 0.059 0.000 0.666 249 V HN 0.355 nan 8.190 nan 0.000 0.456 250 L N -0.400 120.886 121.223 0.106 0.000 2.093 250 L HA -0.073 4.268 4.340 0.001 0.000 0.208 250 L C 2.112 179.068 176.870 0.143 0.000 1.085 250 L CA 1.783 56.699 54.840 0.126 0.000 0.755 250 L CB -0.527 41.616 42.059 0.141 0.000 0.904 250 L HN 0.197 nan 8.230 nan 0.000 0.435 251 L N -0.724 120.576 121.223 0.128 0.000 2.093 251 L HA -0.165 4.176 4.340 0.001 0.000 0.208 251 L C 2.536 179.495 176.870 0.149 0.000 1.085 251 L CA 1.255 56.168 54.840 0.122 0.000 0.755 251 L CB -0.484 41.630 42.059 0.092 0.000 0.904 251 L HN 0.308 nan 8.230 nan 0.000 0.435 252 E N 0.541 120.838 120.200 0.161 0.000 2.077 252 E HA -0.238 4.113 4.350 0.001 0.000 0.193 252 E C 2.225 179.030 176.600 0.341 0.000 0.989 252 E CA 1.592 58.122 56.400 0.218 0.000 0.800 252 E CB -0.126 29.699 29.700 0.208 0.000 0.746 252 E HN 0.311 nan 8.360 nan 0.000 0.452 253 M N -0.381 119.406 119.600 0.311 0.000 2.229 253 M HA -0.050 4.431 4.480 0.001 0.000 0.264 253 M C 1.942 178.474 176.300 0.386 0.000 1.063 253 M CA 1.172 56.696 55.300 0.374 0.000 1.114 253 M CB -0.006 32.724 32.600 0.217 0.000 1.387 253 M HN -0.015 nan 8.290 nan 0.000 0.420 254 R N 0.046 120.714 120.500 0.281 0.000 2.323 254 R HA -0.036 4.305 4.340 0.001 0.000 0.198 254 R C 1.497 178.023 176.300 0.377 0.000 0.988 254 R CA 0.528 56.798 56.100 0.283 0.000 1.041 254 R CB -0.051 30.370 30.300 0.201 0.000 0.926 254 R HN 0.406 nan 8.270 nan 0.000 0.476 255 K N -0.555 120.009 120.400 0.274 0.000 2.305 255 K HA -0.002 4.319 4.320 0.001 0.000 0.199 255 K C 0.825 177.498 176.600 0.121 0.000 1.047 255 K CA 0.892 57.279 56.287 0.168 0.000 0.976 255 K CB 0.253 32.626 32.500 -0.212 0.000 0.765 255 K HN 0.106 nan 8.250 nan 0.000 0.474 256 F N 0.098 120.330 119.950 0.469 0.000 2.717 256 F HA 0.237 4.765 4.527 0.001 0.000 0.295 256 F C 0.629 176.547 175.800 0.195 0.000 1.117 256 F CA -0.258 57.938 58.000 0.327 0.000 1.361 256 F CB 0.632 39.747 39.000 0.191 0.000 1.112 256 F HN -0.225 nan 8.300 nan 0.000 0.594 257 R N 0.979 121.642 120.500 0.272 0.000 2.563 257 R HA 0.359 4.700 4.340 0.001 0.000 0.262 257 R C -0.857 175.365 176.300 -0.128 0.000 1.128 257 R CA -0.661 55.331 56.100 -0.180 0.000 0.969 257 R CB 1.295 31.558 30.300 -0.061 0.000 1.251 257 R HN 0.107 nan 8.270 nan 0.000 0.442 258 M N 1.843 121.200 119.600 -0.406 0.000 2.232 258 M HA 0.404 4.884 4.480 0.001 0.000 0.321 258 M C 0.952 177.245 176.300 -0.011 0.000 1.101 258 M CA 1.184 56.439 55.300 -0.075 0.000 1.181 258 M CB 0.590 33.138 32.600 -0.086 0.000 1.432 258 M HN 0.807 nan 8.290 nan 0.000 0.457 259 G N 1.474 110.306 108.800 0.054 0.000 2.153 259 G HA2 -0.211 3.749 3.960 0.001 0.000 0.252 259 G HA3 -0.211 3.749 3.960 0.001 0.000 0.252 259 G C -0.081 174.860 174.900 0.068 0.000 0.994 259 G CA -0.026 45.109 45.100 0.058 0.000 0.698 259 G HN 0.750 nan 8.290 nan 0.000 0.521 260 L N 0.783 122.052 121.223 0.078 0.000 2.562 260 L HA 0.322 4.663 4.340 0.001 0.000 0.271 260 L C 1.396 178.340 176.870 0.124 0.000 1.167 260 L CA 0.198 55.084 54.840 0.076 0.000 0.917 260 L CB -0.091 42.024 42.059 0.092 0.000 1.187 260 L HN 0.360 nan 8.230 nan 0.000 0.482 261 I N 3.124 123.745 120.570 0.085 0.000 8.673 261 I HA -0.278 3.893 4.170 0.001 0.000 0.126 261 I C 0.389 176.637 176.117 0.217 0.000 1.860 261 I CA 0.267 61.637 61.300 0.117 0.000 2.038 261 I CB -0.218 37.889 38.000 0.179 0.000 3.874 261 I HN 0.798 nan 8.210 nan 0.000 0.169 262 Q N 2.375 122.225 119.800 0.083 0.000 2.254 262 Q HA 0.179 4.520 4.340 0.001 0.000 0.259 262 Q C 0.459 176.472 176.000 0.021 0.000 0.815 262 Q CA 1.443 57.335 55.803 0.148 0.000 0.961 262 Q CB 1.339 30.108 28.738 0.052 0.000 1.140 262 Q HN 0.889 nan 8.270 nan 0.000 0.502 263 T N -4.195 110.181 114.554 -0.298 0.000 2.901 263 T HA 0.701 5.052 4.350 0.001 0.000 0.293 263 T C 0.759 174.944 174.700 -0.859 0.000 1.084 263 T CA -0.096 61.700 62.100 -0.507 0.000 1.008 263 T CB 1.710 70.491 68.868 -0.145 0.000 1.170 263 T HN -0.070 nan 8.240 nan 0.000 0.509 264 A N 0.314 122.732 122.820 -0.671 0.000 2.015 264 A HA 0.037 4.358 4.320 0.001 0.000 0.219 264 A C 1.840 179.273 177.584 -0.252 0.000 1.163 264 A CA 1.887 53.715 52.037 -0.348 0.000 0.646 264 A CB -1.143 17.861 19.000 0.007 0.000 0.806 264 A HN 0.951 nan 8.150 nan 0.000 0.448 265 D N -0.707 119.554 120.400 -0.233 0.000 2.149 265 D HA -0.110 4.530 4.640 0.001 0.000 0.201 265 D C 2.163 178.366 176.300 -0.161 0.000 0.972 265 D CA 1.189 55.056 54.000 -0.222 0.000 0.835 265 D CB -0.100 40.617 40.800 -0.138 0.000 0.966 265 D HN 0.560 nan 8.370 nan 0.000 0.476 266 Q N -0.535 119.193 119.800 -0.121 0.000 2.167 266 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 266 Q C 2.053 178.067 176.000 0.022 0.000 0.970 266 Q CA 0.643 56.430 55.803 -0.026 0.000 0.855 266 Q CB -0.049 28.677 28.738 -0.019 0.000 0.911 266 Q HN 0.299 nan 8.270 nan 0.000 0.438 267 L N 0.958 122.163 121.223 -0.030 0.000 2.056 267 L HA -0.153 4.188 4.340 0.001 0.000 0.207 267 L C 2.346 179.252 176.870 0.061 0.000 1.078 267 L CA 1.745 56.658 54.840 0.122 0.000 0.749 267 L CB -0.383 41.824 42.059 0.247 0.000 0.901 267 L HN 0.022 nan 8.230 nan 0.000 0.433 268 R N -1.487 118.779 120.500 -0.390 0.000 2.092 268 R HA -0.225 4.116 4.340 0.001 0.000 0.231 268 R C 2.324 178.510 176.300 -0.190 0.000 1.119 268 R CA 1.799 57.378 56.100 -0.869 0.000 0.970 268 R CB -0.555 28.922 30.300 -1.371 0.000 0.864 268 R HN 0.437 nan 8.270 nan 0.000 0.440 269 F N 1.114 120.927 119.950 -0.229 0.000 2.186 269 F HA -0.107 4.420 4.527 0.001 0.000 0.299 269 F C 2.152 177.851 175.800 -0.168 0.000 1.090 269 F CA 1.589 59.470 58.000 -0.199 0.000 1.307 269 F CB -0.186 38.658 39.000 -0.261 0.000 1.019 269 F HN -0.027 nan 8.300 nan 0.000 0.489 270 S N -0.220 115.518 115.700 0.063 0.000 2.365 270 S HA -0.257 4.213 4.470 0.001 0.000 0.225 270 S C 1.770 176.331 174.600 -0.066 0.000 1.039 270 S CA 1.743 59.934 58.200 -0.015 0.000 1.033 270 S CB -0.847 62.399 63.200 0.076 0.000 0.887 270 S HN 0.472 nan 8.310 nan 0.000 0.447 271 Y N 1.097 121.365 120.300 -0.053 0.000 2.081 271 Y HA -0.153 4.398 4.550 0.001 0.000 0.280 271 Y C 2.307 178.076 175.900 -0.218 0.000 1.163 271 Y CA 1.022 59.131 58.100 0.015 0.000 1.135 271 Y CB -0.742 37.935 38.460 0.362 0.000 0.970 271 Y HN 0.135 nan 8.280 nan 0.000 0.498 272 L N -0.378 120.722 121.223 -0.205 0.000 2.012 272 L HA -0.249 4.091 4.340 0.001 0.000 0.210 272 L C 2.449 179.018 176.870 -0.502 0.000 1.073 272 L CA 2.105 56.649 54.840 -0.492 0.000 0.748 272 L CB -1.276 40.432 42.059 -0.585 0.000 0.891 272 L HN 0.224 nan 8.230 nan 0.000 0.431 273 A N -1.692 120.753 122.820 -0.626 0.000 1.898 273 A HA -0.117 4.204 4.320 0.001 0.000 0.216 273 A C 2.281 179.721 177.584 -0.240 0.000 1.181 273 A CA 1.739 53.479 52.037 -0.495 0.000 0.620 273 A CB -0.893 17.790 19.000 -0.528 0.000 0.819 273 A HN 0.243 nan 8.150 nan 0.000 0.442 274 V N 0.300 120.107 119.914 -0.178 0.000 2.295 274 V HA -0.265 3.856 4.120 0.001 0.000 0.246 274 V C 2.422 178.480 176.094 -0.060 0.000 1.049 274 V CA 2.010 64.260 62.300 -0.082 0.000 1.024 274 V CB -0.739 31.029 31.823 -0.092 0.000 0.648 274 V HN 0.563 nan 8.190 nan 0.000 0.447 275 I N 0.125 120.633 120.570 -0.102 0.000 2.163 275 I HA -0.251 3.920 4.170 0.001 0.000 0.243 275 I C 2.648 178.739 176.117 -0.044 0.000 1.085 275 I CA 1.868 63.122 61.300 -0.077 0.000 1.347 275 I CB -0.330 37.579 38.000 -0.151 0.000 1.044 275 I HN 0.350 nan 8.210 nan 0.000 0.408 276 E N 1.422 121.568 120.200 -0.090 0.000 2.047 276 E HA -0.146 4.204 4.350 0.001 0.000 0.191 276 E C 2.166 178.857 176.600 0.153 0.000 0.987 276 E CA 1.656 58.054 56.400 -0.003 0.000 0.799 276 E CB -0.620 29.007 29.700 -0.121 0.000 0.752 276 E HN 0.371 nan 8.360 nan 0.000 0.449 277 G N 0.073 108.905 108.800 0.052 0.000 2.470 277 G HA2 -0.194 3.767 3.960 0.001 0.000 0.220 277 G HA3 -0.194 3.767 3.960 0.001 0.000 0.220 277 G C 1.640 176.738 174.900 0.330 0.000 1.121 277 G CA 0.869 46.093 45.100 0.208 0.000 0.766 277 G HN 0.435 nan 8.290 nan 0.000 0.553 278 A N 0.903 123.840 122.820 0.194 0.000 2.019 278 A HA -0.005 4.315 4.320 0.001 0.000 0.219 278 A C 2.272 179.960 177.584 0.173 0.000 1.164 278 A CA 1.831 53.967 52.037 0.165 0.000 0.644 278 A CB -0.299 18.754 19.000 0.088 0.000 0.805 278 A HN 0.408 nan 8.150 nan 0.000 0.449 279 K N -1.429 119.084 120.400 0.189 0.000 2.032 279 K HA -0.170 4.150 4.320 0.001 0.000 0.209 279 K C 1.774 178.453 176.600 0.132 0.000 1.048 279 K CA 1.727 58.094 56.287 0.134 0.000 0.927 279 K CB -0.379 32.199 32.500 0.130 0.000 0.712 279 K HN 0.542 nan 8.250 nan 0.000 0.441 280 F N 2.008 122.011 119.950 0.089 0.000 2.084 280 F HA -0.193 4.335 4.527 0.001 0.000 0.296 280 F C 1.941 177.807 175.800 0.110 0.000 1.111 280 F CA 1.194 59.228 58.000 0.056 0.000 1.224 280 F CB -0.128 38.953 39.000 0.135 0.000 0.991 280 F HN -0.141 nan 8.300 nan 0.000 0.471 281 I N 0.392 121.124 120.570 0.269 0.000 2.236 281 I HA -0.305 3.866 4.170 0.001 0.000 0.249 281 I C 1.908 178.001 176.117 -0.039 0.000 1.102 281 I CA 1.457 62.828 61.300 0.117 0.000 1.365 281 I CB -1.210 36.909 38.000 0.199 0.000 1.051 281 I HN 0.302 nan 8.210 nan 0.000 0.420 282 M N -0.483 119.106 119.600 -0.017 0.000 2.494 282 M HA 0.223 4.704 4.480 0.001 0.000 0.232 282 M C 1.379 177.630 176.300 -0.082 0.000 1.137 282 M CA 0.400 55.679 55.300 -0.035 0.000 1.012 282 M CB -0.532 32.068 32.600 0.001 0.000 1.567 282 M HN 0.428 nan 8.290 nan 0.000 0.486 283 G N 0.188 108.892 108.800 -0.160 0.000 2.205 283 G HA2 -0.167 3.793 3.960 0.001 0.000 0.180 283 G HA3 -0.167 3.793 3.960 0.001 0.000 0.180 283 G C -0.049 174.736 174.900 -0.190 0.000 1.004 283 G CA -0.129 44.849 45.100 -0.203 0.000 0.670 283 G HN 0.416 nan 8.290 nan 0.000 0.496 284 D N 1.432 121.740 120.400 -0.152 0.000 2.508 284 D HA 0.534 5.175 4.640 0.001 0.000 0.224 284 D C 1.525 177.746 176.300 -0.132 0.000 1.171 284 D CA 0.366 54.295 54.000 -0.117 0.000 1.006 284 D CB 0.327 41.083 40.800 -0.072 0.000 1.073 284 D HN 0.047 nan 8.370 nan 0.000 0.513 285 S N 1.002 116.615 115.700 -0.145 0.000 2.447 285 S HA -0.157 4.313 4.470 0.001 0.000 0.233 285 S C 2.040 176.629 174.600 -0.018 0.000 1.006 285 S CA 0.972 59.149 58.200 -0.038 0.000 0.957 285 S CB -0.046 63.131 63.200 -0.038 0.000 0.773 285 S HN 0.662 nan 8.310 nan 0.000 0.507 286 S N 2.023 117.667 115.700 -0.093 0.000 2.419 286 S HA -0.104 4.366 4.470 0.001 0.000 0.233 286 S C 2.014 176.456 174.600 -0.263 0.000 1.016 286 S CA 1.083 59.203 58.200 -0.133 0.000 0.974 286 S CB -0.937 62.202 63.200 -0.102 0.000 0.786 286 S HN 0.479 nan 8.310 nan 0.000 0.492 287 V N -0.234 119.451 119.914 -0.382 0.000 2.469 287 V HA -0.213 3.908 4.120 0.001 0.000 0.251 287 V C 2.697 178.002 176.094 -1.315 0.000 1.064 287 V CA 1.997 63.849 62.300 -0.747 0.000 1.066 287 V CB -1.529 29.823 31.823 -0.784 0.000 0.667 287 V HN 0.536 nan 8.190 nan 0.000 0.461 288 Q N 0.377 119.539 119.800 -1.063 0.000 2.061 288 Q HA -0.262 4.078 4.340 0.001 0.000 0.204 288 Q C 2.081 177.840 176.000 -0.403 0.000 0.984 288 Q CA 2.320 57.589 55.803 -0.890 0.000 0.846 288 Q CB -0.186 28.286 28.738 -0.443 0.000 0.902 288 Q HN 0.745 nan 8.270 nan 0.000 0.421 289 D N -0.151 120.088 120.400 -0.269 0.000 2.219 289 D HA -0.146 4.495 4.640 0.001 0.000 0.205 289 D C 1.797 178.028 176.300 -0.114 0.000 0.970 289 D CA 0.963 54.888 54.000 -0.125 0.000 0.851 289 D CB -0.049 40.700 40.800 -0.084 0.000 0.943 289 D HN 0.433 nan 8.370 nan 0.000 0.488 290 Q N -0.473 119.199 119.800 -0.212 0.000 2.123 290 Q HA -0.096 4.245 4.340 0.001 0.000 0.199 290 Q C 2.075 178.073 176.000 -0.004 0.000 0.966 290 Q CA 0.668 56.393 55.803 -0.130 0.000 0.845 290 Q CB 0.001 28.631 28.738 -0.181 0.000 0.907 290 Q HN 0.372 nan 8.270 nan 0.000 0.439 291 W N 1.481 122.723 121.300 -0.097 0.000 2.388 291 W HA -0.057 4.604 4.660 0.001 0.000 0.294 291 W C 1.993 178.466 176.519 -0.077 0.000 1.212 291 W CA 0.545 57.824 57.345 -0.110 0.000 1.271 291 W CB -0.605 28.756 29.460 -0.165 0.000 1.126 291 W HN 0.161 nan 8.180 nan 0.000 0.535 292 K N 0.478 120.981 120.400 0.171 0.000 2.057 292 K HA -0.166 4.154 4.320 0.001 0.000 0.206 292 K C 1.852 178.496 176.600 0.073 0.000 1.050 292 K CA 1.269 57.636 56.287 0.133 0.000 0.935 292 K CB 0.042 32.603 32.500 0.102 0.000 0.715 292 K HN -0.137 nan 8.250 nan 0.000 0.439 293 E N 0.891 121.110 120.200 0.032 0.000 2.017 293 E HA -0.179 4.171 4.350 0.001 0.000 0.193 293 E C 2.029 178.556 176.600 -0.121 0.000 0.997 293 E CA 0.846 57.251 56.400 0.008 0.000 0.804 293 E CB -0.357 29.350 29.700 0.011 0.000 0.757 293 E HN 0.160 nan 8.360 nan 0.000 0.448 294 L N 1.517 122.658 121.223 -0.136 0.000 2.129 294 L HA -0.187 4.154 4.340 0.001 0.000 0.212 294 L C 2.489 179.024 176.870 -0.558 0.000 1.087 294 L CA 1.932 56.599 54.840 -0.288 0.000 0.757 294 L CB -1.246 40.770 42.059 -0.070 0.000 0.896 294 L HN 0.142 nan 8.230 nan 0.000 0.434 295 S N -2.102 113.422 115.700 -0.295 0.000 2.436 295 S HA -0.128 4.343 4.470 0.001 0.000 0.228 295 S C 0.657 175.173 174.600 -0.140 0.000 1.014 295 S CA 0.487 58.552 58.200 -0.225 0.000 0.950 295 S CB -0.672 62.568 63.200 0.066 0.000 0.784 295 S HN 0.646 nan 8.310 nan 0.000 0.504 296 H N 1.622 120.756 119.070 0.107 0.000 2.819 296 H HA -0.129 4.428 4.556 0.001 0.000 0.315 296 H C 0.932 176.362 175.328 0.170 0.000 1.242 296 H CA 0.648 56.758 56.048 0.102 0.000 1.157 296 H CB -2.156 27.637 29.762 0.051 0.000 1.451 296 H HN 0.853 nan 8.280 nan 0.000 0.430 297 E N -0.234 120.155 120.200 0.316 0.000 2.338 297 E HA -0.095 4.256 4.350 0.001 0.000 0.197 297 E C 0.401 177.062 176.600 0.103 0.000 1.007 297 E CA 0.895 57.458 56.400 0.271 0.000 0.849 297 E CB 0.386 30.244 29.700 0.263 0.000 0.774 297 E HN 0.514 nan 8.360 nan 0.000 0.506 298 D N 0.000 120.468 120.400 0.113 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.035 54.000 0.059 0.000 0.868 298 D CB 0.000 40.837 40.800 0.061 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683