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 2cm8_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 KELSHEDL 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 0.000 176.675 176.600 0.126 0.000 1.382 2 E CA 0.000 56.446 56.400 0.077 0.000 0.976 2 E CB 0.000 29.738 29.700 0.063 0.000 0.812 3 M N 2.401 122.083 119.600 0.137 0.000 2.106 3 M HA -0.134 4.347 4.480 0.001 0.000 0.259 3 M C 1.492 177.996 176.300 0.341 0.000 1.068 3 M CA 2.057 57.508 55.300 0.252 0.000 1.100 3 M CB -0.259 32.403 32.600 0.103 0.000 1.351 3 M HN 0.514 nan 8.290 nan 0.000 0.404 4 E N 0.850 121.178 120.200 0.213 0.000 2.106 4 E HA -0.194 4.156 4.350 0.001 0.000 0.192 4 E C 2.159 178.904 176.600 0.241 0.000 0.984 4 E CA 1.237 57.767 56.400 0.218 0.000 0.806 4 E CB 0.003 29.769 29.700 0.110 0.000 0.750 4 E HN 0.658 nan 8.360 nan 0.000 0.458 5 K N 0.818 121.319 120.400 0.168 0.000 2.057 5 K HA -0.217 4.103 4.320 0.001 0.000 0.206 5 K C 2.153 178.826 176.600 0.122 0.000 1.050 5 K CA 1.573 57.934 56.287 0.124 0.000 0.935 5 K CB -0.082 32.466 32.500 0.080 0.000 0.715 5 K HN 0.088 nan 8.250 nan 0.000 0.439 6 E N -0.118 120.170 120.200 0.147 0.000 2.085 6 E HA -0.240 4.110 4.350 0.001 0.000 0.194 6 E C 1.865 178.491 176.600 0.044 0.000 0.994 6 E CA 1.255 57.712 56.400 0.095 0.000 0.801 6 E CB -0.294 29.514 29.700 0.179 0.000 0.743 6 E HN 0.359 nan 8.360 nan 0.000 0.453 7 F N 1.628 121.627 119.950 0.082 0.000 2.065 7 F HA -0.212 4.316 4.527 0.001 0.000 0.298 7 F C 2.173 178.011 175.800 0.063 0.000 1.112 7 F CA 2.172 60.232 58.000 0.100 0.000 1.212 7 F CB -0.220 38.920 39.000 0.233 0.000 0.975 7 F HN 0.046 nan 8.300 nan 0.000 0.476 8 E N 0.037 120.333 120.200 0.160 0.000 2.051 8 E HA -0.255 4.095 4.350 0.001 0.000 0.192 8 E C 2.267 178.816 176.600 -0.085 0.000 0.991 8 E CA 1.411 57.842 56.400 0.052 0.000 0.799 8 E CB -0.508 29.262 29.700 0.115 0.000 0.748 8 E HN 0.434 nan 8.360 nan 0.000 0.449 9 Q N 0.447 120.192 119.800 -0.093 0.000 2.061 9 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 9 Q C 2.175 178.023 176.000 -0.254 0.000 0.984 9 Q CA 1.572 57.292 55.803 -0.138 0.000 0.846 9 Q CB -0.235 28.433 28.738 -0.116 0.000 0.902 9 Q HN 0.402 nan 8.270 nan 0.000 0.421 10 I N 0.704 121.014 120.570 -0.433 0.000 2.252 10 I HA -0.224 3.947 4.170 0.001 0.000 0.245 10 I C 1.962 177.719 176.117 -0.601 0.000 1.102 10 I CA 1.190 62.052 61.300 -0.730 0.000 1.385 10 I CB -0.321 36.798 38.000 -1.468 0.000 1.064 10 I HN 0.117 nan 8.210 nan 0.000 0.414 11 D N 0.996 121.152 120.400 -0.406 0.000 2.097 11 D HA -0.150 4.490 4.640 0.001 0.000 0.197 11 D C 2.137 178.375 176.300 -0.103 0.000 0.984 11 D CA 1.208 55.123 54.000 -0.142 0.000 0.826 11 D CB 0.060 40.749 40.800 -0.185 0.000 0.973 11 D HN -0.012 nan 8.370 nan 0.000 0.460 12 K N 0.216 120.548 120.400 -0.114 0.000 2.009 12 K HA -0.062 4.259 4.320 0.001 0.000 0.210 12 K C 2.002 178.555 176.600 -0.078 0.000 1.049 12 K CA 1.457 57.701 56.287 -0.071 0.000 0.929 12 K CB -0.630 31.834 32.500 -0.060 0.000 0.714 12 K HN 0.155 nan 8.250 nan 0.000 0.440 13 S N -0.526 115.102 115.700 -0.119 0.000 2.607 13 S HA 0.098 4.569 4.470 0.001 0.000 0.224 13 S C 1.141 175.677 174.600 -0.105 0.000 0.969 13 S CA 0.291 58.425 58.200 -0.110 0.000 0.927 13 S CB -0.549 62.572 63.200 -0.133 0.000 0.772 13 S HN 0.399 nan 8.310 nan 0.000 0.533 14 G N 1.910 110.648 108.800 -0.103 0.000 2.393 14 G HA2 -0.255 3.706 3.960 0.001 0.000 0.299 14 G HA3 -0.255 3.706 3.960 0.001 0.000 0.299 14 G C 0.267 175.125 174.900 -0.071 0.000 0.990 14 G CA 0.417 45.488 45.100 -0.048 0.000 1.118 14 G HN 1.318 nan 8.290 nan 0.000 0.513 15 S N -2.280 113.301 115.700 -0.198 0.000 2.711 15 S HA 0.283 4.754 4.470 0.001 0.000 0.247 15 S C 1.142 175.611 174.600 -0.219 0.000 1.079 15 S CA 0.021 58.111 58.200 -0.182 0.000 1.050 15 S CB -0.118 62.962 63.200 -0.201 0.000 0.885 15 S HN 0.496 nan 8.310 nan 0.000 0.498 16 W N 1.707 122.963 121.300 -0.073 0.000 2.388 16 W HA 0.067 4.727 4.660 0.001 0.000 0.294 16 W C 2.611 179.154 176.519 0.040 0.000 1.212 16 W CA 0.954 58.268 57.345 -0.052 0.000 1.271 16 W CB -0.277 29.130 29.460 -0.088 0.000 1.126 16 W HN 0.560 nan 8.180 nan 0.000 0.535 17 A N 0.437 123.399 122.820 0.237 0.000 1.908 17 A HA -0.121 4.200 4.320 0.001 0.000 0.218 17 A C 2.063 179.753 177.584 0.176 0.000 1.181 17 A CA 2.454 54.620 52.037 0.214 0.000 0.627 17 A CB -1.259 17.823 19.000 0.138 0.000 0.818 17 A HN 0.201 nan 8.150 nan 0.000 0.445 18 A N -0.196 122.672 122.820 0.080 0.000 1.897 18 A HA 0.009 4.330 4.320 0.001 0.000 0.215 18 A C 2.037 179.636 177.584 0.025 0.000 1.181 18 A CA 1.433 53.487 52.037 0.028 0.000 0.620 18 A CB -0.456 18.529 19.000 -0.024 0.000 0.821 18 A HN 0.395 nan 8.150 nan 0.000 0.443 19 I N -1.302 119.276 120.570 0.013 0.000 2.127 19 I HA -0.245 3.926 4.170 0.001 0.000 0.241 19 I C 2.440 178.636 176.117 0.133 0.000 1.075 19 I CA 1.776 63.087 61.300 0.019 0.000 1.334 19 I CB -1.475 36.480 38.000 -0.076 0.000 1.040 19 I HN 0.553 nan 8.210 nan 0.000 0.405 20 Y N 2.236 122.606 120.300 0.116 0.000 2.128 20 Y HA -0.267 4.283 4.550 0.001 0.000 0.284 20 Y C 2.729 178.693 175.900 0.107 0.000 1.154 20 Y CA 1.728 59.915 58.100 0.145 0.000 1.149 20 Y CB -0.421 38.141 38.460 0.171 0.000 0.976 20 Y HN 0.193 nan 8.280 nan 0.000 0.505 21 Q N 0.339 120.105 119.800 -0.057 0.000 2.170 21 Q HA -0.179 4.162 4.340 0.001 0.000 0.203 21 Q C 1.794 177.742 176.000 -0.086 0.000 0.976 21 Q CA 1.681 57.410 55.803 -0.124 0.000 0.858 21 Q CB -0.488 28.251 28.738 0.002 0.000 0.907 21 Q HN 0.603 nan 8.270 nan 0.000 0.433 22 D N 0.298 120.671 120.400 -0.045 0.000 2.144 22 D HA -0.099 4.542 4.640 0.001 0.000 0.199 22 D C 2.017 178.317 176.300 -0.000 0.000 0.984 22 D CA 0.669 54.651 54.000 -0.030 0.000 0.834 22 D CB -0.174 40.604 40.800 -0.038 0.000 0.955 22 D HN 0.266 nan 8.370 nan 0.000 0.465 23 I N 0.810 121.359 120.570 -0.034 0.000 2.226 23 I HA -0.246 3.924 4.170 0.001 0.000 0.245 23 I C 2.496 178.580 176.117 -0.055 0.000 1.100 23 I CA 1.017 62.306 61.300 -0.018 0.000 1.374 23 I CB -0.063 37.945 38.000 0.013 0.000 1.057 23 I HN -0.079 nan 8.210 nan 0.000 0.413 24 R N -0.539 119.863 120.500 -0.164 0.000 2.081 24 R HA -0.217 4.124 4.340 0.001 0.000 0.235 24 R C 2.440 178.720 176.300 -0.033 0.000 1.131 24 R CA 1.426 57.449 56.100 -0.130 0.000 0.960 24 R CB -0.732 29.444 30.300 -0.207 0.000 0.856 24 R HN 0.488 nan 8.270 nan 0.000 0.436 25 H N 1.541 120.558 119.070 -0.089 0.000 2.352 25 H HA -0.104 4.453 4.556 0.001 0.000 0.299 25 H C 1.065 176.360 175.328 -0.055 0.000 1.097 25 H CA 1.701 57.712 56.048 -0.061 0.000 1.311 25 H CB 0.242 29.973 29.762 -0.052 0.000 1.377 25 H HN 0.294 nan 8.280 nan 0.000 0.504 26 E N 0.428 120.713 120.200 0.142 0.000 2.481 26 E HA 0.185 4.536 4.350 0.001 0.000 0.195 26 E C 0.711 177.301 176.600 -0.017 0.000 1.047 26 E CA 0.104 56.549 56.400 0.075 0.000 0.867 26 E CB 0.240 29.999 29.700 0.099 0.000 0.858 26 E HN 0.408 nan 8.360 nan 0.000 0.513 27 A N 1.370 124.174 122.820 -0.027 0.000 2.498 27 A HA 0.121 4.442 4.320 0.001 0.000 0.239 27 A C 0.462 177.988 177.584 -0.096 0.000 1.068 27 A CA -0.215 51.809 52.037 -0.022 0.000 0.766 27 A CB 0.357 19.366 19.000 0.014 0.000 1.003 27 A HN 0.063 nan 8.150 nan 0.000 0.497 28 S N 0.631 116.259 115.700 -0.120 0.000 2.566 28 S HA 0.245 4.716 4.470 0.001 0.000 0.280 28 S C -0.133 174.208 174.600 -0.431 0.000 1.343 28 S CA 0.186 58.154 58.200 -0.386 0.000 1.036 28 S CB 0.403 63.355 63.200 -0.413 0.000 0.866 28 S HN 0.736 nan 8.310 nan 0.000 0.526 29 D N 0.575 120.513 120.400 -0.769 0.000 2.575 29 D HA 0.533 5.174 4.640 0.001 0.000 0.250 29 D C -1.525 174.292 176.300 -0.804 0.000 1.279 29 D CA -0.334 53.358 54.000 -0.514 0.000 0.925 29 D CB 0.370 41.002 40.800 -0.280 0.000 1.261 29 D HN 0.187 nan 8.370 nan 0.000 0.567 30 F N 2.831 122.484 119.950 -0.494 0.000 2.593 30 F HA 0.575 5.103 4.527 0.001 0.000 0.320 30 F C -1.701 174.056 175.800 -0.073 0.000 1.060 30 F CA -1.855 55.894 58.000 -0.418 0.000 0.940 30 F CB 1.474 40.031 39.000 -0.738 0.000 1.268 30 F HN 0.089 nan 8.300 nan 0.000 0.475 31 P HA 0.162 nan 4.420 nan 0.000 0.274 31 P C -0.766 176.707 177.300 0.289 0.000 1.231 31 P CA -0.216 63.009 63.100 0.207 0.000 0.790 31 P CB 0.958 32.738 31.700 0.134 0.000 0.951 32 C N 2.425 121.862 119.300 0.229 0.000 3.114 32 C HA 0.280 4.740 4.460 0.001 0.000 0.215 32 C C 2.083 177.130 174.990 0.095 0.000 1.759 32 C CA -0.403 58.731 59.018 0.194 0.000 1.455 32 C CB -1.416 26.433 27.740 0.182 0.000 2.528 32 C HN 0.757 nan 8.230 nan 0.000 0.511 33 R N 0.912 121.459 120.500 0.079 0.000 2.073 33 R HA -0.096 4.245 4.340 0.001 0.000 0.234 33 R C 1.667 177.955 176.300 -0.020 0.000 1.134 33 R CA 1.935 58.053 56.100 0.030 0.000 0.952 33 R CB -0.129 30.193 30.300 0.036 0.000 0.850 33 R HN 0.425 nan 8.270 nan 0.000 0.433 34 V N 1.442 121.347 119.914 -0.015 0.000 2.343 34 V HA -0.227 3.894 4.120 0.001 0.000 0.247 34 V C 2.598 178.499 176.094 -0.321 0.000 1.051 34 V CA 1.903 64.148 62.300 -0.091 0.000 1.036 34 V CB -0.887 30.946 31.823 0.017 0.000 0.654 34 V HN 0.576 nan 8.190 nan 0.000 0.451 35 A N -0.451 122.194 122.820 -0.292 0.000 1.940 35 A HA -0.204 4.116 4.320 0.001 0.000 0.219 35 A C 2.132 179.523 177.584 -0.322 0.000 1.176 35 A CA 1.617 53.363 52.037 -0.484 0.000 0.631 35 A CB -0.333 18.647 19.000 -0.033 0.000 0.814 35 A HN 0.423 nan 8.150 nan 0.000 0.446 36 K N -0.327 119.977 120.400 -0.159 0.000 2.444 36 K HA 0.241 4.561 4.320 0.001 0.000 0.193 36 K C 0.209 176.749 176.600 -0.101 0.000 1.024 36 K CA -0.070 56.160 56.287 -0.095 0.000 1.077 36 K CB -0.381 32.099 32.500 -0.033 0.000 0.833 36 K HN 0.483 nan 8.250 nan 0.000 0.517 37 L N 1.989 123.126 121.223 -0.143 0.000 2.485 37 L HA -0.005 4.335 4.340 0.001 0.000 0.275 37 L C -1.166 175.647 176.870 -0.095 0.000 1.207 37 L CA -1.152 53.625 54.840 -0.106 0.000 0.855 37 L CB 0.122 42.113 42.059 -0.114 0.000 1.114 37 L HN -0.123 nan 8.230 nan 0.000 0.485 38 P HA -0.230 nan 4.420 nan 0.000 0.216 38 P C 1.157 178.434 177.300 -0.038 0.000 1.157 38 P CA 1.491 64.568 63.100 -0.039 0.000 0.880 38 P CB 0.079 31.765 31.700 -0.023 0.000 0.791 39 K N -1.452 118.925 120.400 -0.039 0.000 2.360 39 K HA -0.071 4.250 4.320 0.001 0.000 0.201 39 K C 1.048 177.631 176.600 -0.028 0.000 1.046 39 K CA 1.366 57.639 56.287 -0.023 0.000 0.945 39 K CB -0.567 31.924 32.500 -0.015 0.000 0.750 39 K HN 0.089 nan 8.250 nan 0.000 0.464 40 N N 0.686 119.337 118.700 -0.083 0.000 2.230 40 N HA 0.010 4.751 4.740 0.001 0.000 0.202 40 N C 0.829 176.303 175.510 -0.059 0.000 1.119 40 N CA 0.053 53.041 53.050 -0.103 0.000 0.851 40 N CB 0.478 38.724 38.487 -0.402 0.000 0.990 40 N HN 0.119 nan 8.380 nan 0.000 0.497 41 K N 2.286 122.662 120.400 -0.041 0.000 2.044 41 K HA -0.105 4.215 4.320 0.001 0.000 0.210 41 K C 1.038 177.646 176.600 0.013 0.000 1.049 41 K CA 1.157 57.433 56.287 -0.017 0.000 0.927 41 K CB -0.440 32.053 32.500 -0.012 0.000 0.713 41 K HN 0.572 nan 8.250 nan 0.000 0.443 42 N N -0.418 118.298 118.700 0.027 0.000 2.434 42 N HA -0.033 4.707 4.740 0.001 0.000 0.196 42 N C 0.928 176.479 175.510 0.068 0.000 1.183 42 N CA -0.048 53.024 53.050 0.037 0.000 0.849 42 N CB 0.102 38.610 38.487 0.035 0.000 0.992 42 N HN 0.072 nan 8.380 nan 0.000 0.460 43 R N -0.372 120.194 120.500 0.109 0.000 2.397 43 R HA 0.203 4.543 4.340 0.001 0.000 0.241 43 R C -0.490 175.912 176.300 0.170 0.000 0.914 43 R CA -0.174 56.032 56.100 0.176 0.000 1.071 43 R CB 0.249 30.732 30.300 0.306 0.000 1.116 43 R HN 0.229 nan 8.270 nan 0.000 0.524 44 N N 0.896 119.664 118.700 0.113 0.000 2.372 44 N HA 0.128 4.869 4.740 0.001 0.000 0.291 44 N C 0.129 175.627 175.510 -0.020 0.000 1.024 44 N CA -0.213 52.886 53.050 0.081 0.000 0.873 44 N CB 2.220 40.764 38.487 0.095 0.000 1.206 44 N HN 0.019 nan 8.380 nan 0.000 0.486 45 R N 1.836 122.277 120.500 -0.098 0.000 2.093 45 R HA 0.047 4.387 4.340 0.001 0.000 0.224 45 R C -0.411 175.599 176.300 -0.484 0.000 1.101 45 R CA 1.196 57.099 56.100 -0.328 0.000 0.979 45 R CB 0.254 30.281 30.300 -0.455 0.000 0.877 45 R HN 0.480 nan 8.270 nan 0.000 0.441 46 Y N -0.563 119.756 120.300 0.032 0.000 2.391 46 Y HA 0.339 4.890 4.550 0.002 0.000 0.341 46 Y C 0.707 176.627 175.900 0.033 0.000 0.965 46 Y CA -1.111 57.009 58.100 0.034 0.000 1.067 46 Y CB 1.592 40.073 38.460 0.036 0.000 1.199 46 Y HN -0.188 nan 8.280 nan 0.000 0.450 47 R N 0.667 121.277 120.500 0.183 0.000 2.091 47 R HA -0.153 4.187 4.340 0.001 0.000 0.238 47 R C -0.003 176.358 176.300 0.103 0.000 1.136 47 R CA 2.019 58.185 56.100 0.111 0.000 0.959 47 R CB 0.131 30.484 30.300 0.089 0.000 0.856 47 R HN 0.744 nan 8.270 nan 0.000 0.437 48 D N -0.383 120.087 120.400 0.117 0.000 2.336 48 D HA 0.080 4.721 4.640 0.001 0.000 0.228 48 D C -0.699 175.643 176.300 0.069 0.000 1.120 48 D CA 0.267 54.316 54.000 0.080 0.000 0.839 48 D CB 0.862 41.700 40.800 0.063 0.000 0.932 48 D HN -0.042 nan 8.370 nan 0.000 0.509 49 V N 0.770 120.742 119.914 0.097 0.000 2.419 49 V HA 0.343 4.464 4.120 0.001 0.000 0.287 49 V C -0.235 175.896 176.094 0.063 0.000 1.017 49 V CA -0.483 61.856 62.300 0.064 0.000 0.844 49 V CB 1.732 33.609 31.823 0.090 0.000 1.011 49 V HN -0.116 nan 8.190 nan 0.000 0.429 50 S N 6.037 121.741 115.700 0.007 0.000 2.569 50 S HA 0.721 5.192 4.470 0.001 0.000 0.280 50 S C -2.942 171.606 174.600 -0.087 0.000 1.111 50 S CA -1.162 57.052 58.200 0.023 0.000 0.887 50 S CB 2.968 66.201 63.200 0.055 0.000 1.095 50 S HN 0.577 nan 8.310 nan 0.000 0.476 51 P HA 0.422 nan 4.420 nan 0.000 0.288 51 P C -1.035 176.246 177.300 -0.031 0.000 1.267 51 P CA -0.507 62.526 63.100 -0.111 0.000 0.815 51 P CB 0.305 31.995 31.700 -0.017 0.000 0.989 52 F N 1.354 121.328 119.950 0.041 0.000 2.506 52 F HA 0.024 4.552 4.527 0.001 0.000 0.351 52 F C 1.931 177.720 175.800 -0.019 0.000 1.136 52 F CA 0.289 58.312 58.000 0.038 0.000 1.298 52 F CB -0.368 38.636 39.000 0.006 0.000 1.145 52 F HN 0.307 nan 8.300 nan 0.000 0.593 53 D N 0.264 120.813 120.400 0.249 0.000 2.144 53 D HA -0.218 4.422 4.640 0.001 0.000 0.199 53 D C 2.021 178.376 176.300 0.092 0.000 0.984 53 D CA 2.057 56.146 54.000 0.148 0.000 0.834 53 D CB -0.453 40.429 40.800 0.137 0.000 0.955 53 D HN 0.792 nan 8.370 nan 0.000 0.465 54 H N 0.131 119.237 119.070 0.059 0.000 2.457 54 H HA 0.037 4.594 4.556 0.001 0.000 0.294 54 H C 1.424 176.779 175.328 0.046 0.000 1.064 54 H CA 1.762 57.798 56.048 -0.020 0.000 1.330 54 H CB -0.144 29.491 29.762 -0.211 0.000 1.395 54 H HN 0.046 nan 8.280 nan 0.000 0.541 55 S N 0.246 115.681 115.700 -0.441 0.000 2.629 55 S HA 0.153 4.624 4.470 0.001 0.000 0.236 55 S C 0.701 175.279 174.600 -0.036 0.000 1.010 55 S CA -0.789 57.312 58.200 -0.165 0.000 0.981 55 S CB -0.018 63.090 63.200 -0.153 0.000 0.919 55 S HN 0.623 nan 8.310 nan 0.000 0.514 56 R N 1.192 121.678 120.500 -0.023 0.000 2.694 56 R HA 0.355 4.696 4.340 0.001 0.000 0.268 56 R C -0.351 175.938 176.300 -0.017 0.000 1.061 56 R CA -0.549 55.545 56.100 -0.011 0.000 1.133 56 R CB 0.190 30.512 30.300 0.037 0.000 1.020 56 R HN 0.116 nan 8.270 nan 0.000 0.475 57 I N 2.581 123.115 120.570 -0.061 0.000 2.371 57 I HA 0.142 4.312 4.170 0.001 0.000 0.290 57 I C 0.378 176.454 176.117 -0.068 0.000 1.028 57 I CA -0.282 60.978 61.300 -0.066 0.000 1.345 57 I CB 1.070 39.002 38.000 -0.114 0.000 1.407 57 I HN 0.633 nan 8.210 nan 0.000 0.501 58 K N 6.815 127.210 120.400 -0.007 0.000 2.183 58 K HA 0.523 4.843 4.320 0.001 0.000 0.274 58 K C -0.535 176.089 176.600 0.040 0.000 1.009 58 K CA -0.738 55.564 56.287 0.025 0.000 0.888 58 K CB 1.788 34.335 32.500 0.078 0.000 1.078 58 K HN 0.416 nan 8.250 nan 0.000 0.459 59 L N 3.011 124.232 121.223 -0.004 0.000 2.417 59 L HA 0.128 4.468 4.340 0.001 0.000 0.268 59 L C 0.690 177.649 176.870 0.148 0.000 1.158 59 L CA -0.247 54.587 54.840 -0.011 0.000 0.819 59 L CB 0.242 42.264 42.059 -0.061 0.000 1.112 59 L HN 0.604 nan 8.230 nan 0.000 0.458 60 H N 2.528 121.607 119.070 0.015 0.000 2.768 60 H HA 0.101 4.658 4.556 0.001 0.000 0.228 60 H C -0.440 174.905 175.328 0.029 0.000 1.812 60 H CA -0.453 55.611 56.048 0.028 0.000 1.273 60 H CB -0.018 29.773 29.762 0.048 0.000 1.631 60 H HN 0.495 nan 8.280 nan 0.000 0.526 61 Q N -0.063 119.814 119.800 0.127 0.000 2.331 61 Q HA 0.161 4.501 4.340 0.001 0.000 0.272 61 Q C 0.345 176.378 176.000 0.055 0.000 1.062 61 Q CA -0.917 54.934 55.803 0.080 0.000 0.806 61 Q CB 1.610 30.387 28.738 0.065 0.000 1.312 61 Q HN 0.522 nan 8.270 nan 0.000 0.431 62 E N 2.186 122.413 120.200 0.045 0.000 2.208 62 E HA -0.188 4.163 4.350 0.001 0.000 0.193 62 E C -0.265 176.354 176.600 0.031 0.000 0.988 62 E CA 1.443 57.863 56.400 0.033 0.000 0.828 62 E CB 0.005 29.721 29.700 0.027 0.000 0.763 62 E HN 0.696 nan 8.360 nan 0.000 0.478 63 D N 1.615 122.035 120.400 0.034 0.000 2.251 63 D HA -0.172 4.469 4.640 0.001 0.000 0.215 63 D C 0.584 176.900 176.300 0.026 0.000 1.047 63 D CA 1.684 55.704 54.000 0.032 0.000 0.920 63 D CB -0.142 40.683 40.800 0.042 0.000 1.186 63 D HN 0.109 nan 8.370 nan 0.000 0.482 64 N N -0.148 118.562 118.700 0.017 0.000 2.480 64 N HA 0.087 4.828 4.740 0.001 0.000 0.289 64 N C -1.446 174.058 175.510 -0.009 0.000 1.073 64 N CA -0.481 52.577 53.050 0.012 0.000 0.885 64 N CB 1.459 39.950 38.487 0.008 0.000 1.421 64 N HN 0.032 nan 8.380 nan 0.000 0.503 65 D N 1.993 122.407 120.400 0.024 0.000 2.325 65 D HA -0.026 4.615 4.640 0.001 0.000 0.225 65 D C -0.110 176.190 176.300 0.000 0.000 1.096 65 D CA -0.046 53.961 54.000 0.012 0.000 0.844 65 D CB -0.527 40.300 40.800 0.046 0.000 0.925 65 D HN 0.404 nan 8.370 nan 0.000 0.513 66 Y N 0.947 121.184 120.300 -0.106 0.000 2.316 66 Y HA 0.468 5.018 4.550 0.001 0.000 0.331 66 Y C -0.554 175.262 175.900 -0.139 0.000 1.083 66 Y CA -0.877 57.165 58.100 -0.098 0.000 1.206 66 Y CB 0.552 38.971 38.460 -0.068 0.000 1.195 66 Y HN 0.016 nan 8.280 nan 0.000 0.497 67 I N 6.044 125.940 120.570 -1.123 0.000 2.752 67 I HA 0.264 4.434 4.170 0.001 0.000 0.295 67 I C -1.301 174.180 176.117 -1.059 0.000 1.219 67 I CA -0.920 59.860 61.300 -0.867 0.000 1.030 67 I CB 1.725 39.487 38.000 -0.396 0.000 1.259 67 I HN 0.637 nan 8.210 nan 0.000 0.423 68 N N 6.188 124.514 118.700 -0.623 0.000 2.605 68 N HA 0.486 5.227 4.740 0.001 0.000 0.258 68 N C -1.222 174.172 175.510 -0.194 0.000 1.156 68 N CA 0.235 53.114 53.050 -0.285 0.000 1.008 68 N CB 0.285 38.751 38.487 -0.036 0.000 1.354 68 N HN 0.665 nan 8.380 nan 0.000 0.509 69 A N 1.557 124.253 122.820 -0.206 0.000 2.566 69 A HA 0.642 4.962 4.320 0.001 0.000 0.297 69 A C -1.015 176.506 177.584 -0.105 0.000 1.059 69 A CA -0.643 51.310 52.037 -0.140 0.000 0.691 69 A CB 1.177 20.075 19.000 -0.170 0.000 1.282 69 A HN 0.343 nan 8.150 nan 0.000 0.401 70 S N 0.475 116.137 115.700 -0.062 0.000 2.526 70 S HA 0.636 5.106 4.470 0.001 0.000 0.293 70 S C -1.005 173.598 174.600 0.005 0.000 1.092 70 S CA -0.509 57.677 58.200 -0.024 0.000 0.980 70 S CB 1.587 64.780 63.200 -0.011 0.000 1.048 70 S HN 1.083 nan 8.310 nan 0.000 0.483 71 L N 3.355 124.591 121.223 0.022 0.000 2.260 71 L HA 0.561 4.901 4.340 0.001 0.000 0.289 71 L C -1.442 175.415 176.870 -0.021 0.000 1.057 71 L CA -0.277 54.564 54.840 0.001 0.000 0.811 71 L CB 0.089 42.142 42.059 -0.010 0.000 1.184 71 L HN 0.484 nan 8.230 nan 0.000 0.429 72 I N 5.760 126.294 120.570 -0.060 0.000 2.291 72 I HA 0.310 4.481 4.170 0.001 0.000 0.290 72 I C 0.126 176.001 176.117 -0.403 0.000 1.050 72 I CA -0.161 61.000 61.300 -0.232 0.000 1.245 72 I CB 0.733 38.769 38.000 0.060 0.000 1.405 72 I HN 0.527 nan 8.210 nan 0.000 0.478 73 K N 7.216 127.057 120.400 -0.932 0.000 2.292 73 K HA 0.418 4.739 4.320 0.001 0.000 0.270 73 K C -0.868 175.461 176.600 -0.452 0.000 1.062 73 K CA -0.608 55.355 56.287 -0.542 0.000 0.916 73 K CB 0.587 32.864 32.500 -0.371 0.000 1.166 73 K HN 0.334 nan 8.250 nan 0.000 0.458 74 M N 4.082 123.565 119.600 -0.196 0.000 2.261 74 M HA 0.091 4.572 4.480 0.001 0.000 0.349 74 M C 0.912 177.195 176.300 -0.029 0.000 1.305 74 M CA 0.125 55.394 55.300 -0.053 0.000 1.240 74 M CB 0.496 33.122 32.600 0.043 0.000 1.394 74 M HN 0.741 nan 8.290 nan 0.000 0.438 75 E N 2.329 122.532 120.200 0.006 0.000 2.021 75 E HA -0.257 4.093 4.350 0.001 0.000 0.200 75 E C 1.481 178.090 176.600 0.015 0.000 1.015 75 E CA 2.054 58.464 56.400 0.017 0.000 0.824 75 E CB 0.226 29.959 29.700 0.054 0.000 0.762 75 E HN 0.780 nan 8.360 nan 0.000 0.454 76 E N -0.204 120.015 120.200 0.033 0.000 2.058 76 E HA -0.224 4.127 4.350 0.001 0.000 0.194 76 E C 1.844 178.452 176.600 0.015 0.000 0.997 76 E CA 1.291 57.707 56.400 0.026 0.000 0.801 76 E CB -0.191 29.532 29.700 0.037 0.000 0.746 76 E HN 0.298 nan 8.360 nan 0.000 0.450 77 A N 0.067 122.897 122.820 0.018 0.000 2.066 77 A HA -0.130 4.191 4.320 0.001 0.000 0.218 77 A C 0.835 178.407 177.584 -0.021 0.000 1.157 77 A CA 1.139 53.181 52.037 0.008 0.000 0.670 77 A CB -0.180 18.837 19.000 0.029 0.000 0.804 77 A HN 0.469 nan 8.150 nan 0.000 0.453 78 Q N -1.968 117.812 119.800 -0.033 0.000 2.487 78 Q HA -0.203 4.138 4.340 0.001 0.000 0.279 78 Q C -0.034 175.904 176.000 -0.103 0.000 1.228 78 Q CA 1.094 56.862 55.803 -0.058 0.000 0.873 78 Q CB -1.461 27.250 28.738 -0.045 0.000 1.260 78 Q HN 0.789 nan 8.270 nan 0.000 0.471 79 R N -0.190 120.225 120.500 -0.142 0.000 2.673 79 R HA 0.632 4.972 4.340 0.001 0.000 0.281 79 R C -1.237 174.837 176.300 -0.375 0.000 0.991 79 R CA -0.329 55.606 56.100 -0.276 0.000 0.896 79 R CB 1.985 32.092 30.300 -0.321 0.000 1.201 79 R HN 0.036 nan 8.270 nan 0.000 0.457 80 S N 1.814 117.239 115.700 -0.460 0.000 2.568 80 S HA 0.655 5.125 4.470 0.001 0.000 0.302 80 S C -1.729 172.546 174.600 -0.541 0.000 1.082 80 S CA -0.447 57.521 58.200 -0.386 0.000 1.009 80 S CB 1.024 64.095 63.200 -0.216 0.000 1.069 80 S HN 0.438 nan 8.310 nan 0.000 0.500 81 Y N 0.307 120.564 120.300 -0.071 0.000 2.534 81 Y HA 0.559 5.110 4.550 0.001 0.000 0.345 81 Y C -0.427 175.444 175.900 -0.047 0.000 1.031 81 Y CA -0.880 57.202 58.100 -0.031 0.000 1.022 81 Y CB 0.992 39.462 38.460 0.015 0.000 1.292 81 Y HN 0.426 nan 8.280 nan 0.000 0.459 82 I N 3.992 124.627 120.570 0.109 0.000 2.330 82 I HA 0.276 4.446 4.170 0.001 0.000 0.289 82 I C -1.226 174.915 176.117 0.039 0.000 1.001 82 I CA -0.609 60.707 61.300 0.027 0.000 1.193 82 I CB 0.901 38.869 38.000 -0.054 0.000 1.345 82 I HN 0.320 nan 8.210 nan 0.000 0.461 83 L N 6.323 127.564 121.223 0.030 0.000 2.295 83 L HA 0.576 4.917 4.340 0.001 0.000 0.285 83 L C 0.190 177.056 176.870 -0.007 0.000 1.035 83 L CA 0.199 55.050 54.840 0.019 0.000 0.806 83 L CB 1.659 43.725 42.059 0.011 0.000 1.214 83 L HN 0.503 nan 8.230 nan 0.000 0.426 84 T N 1.676 116.238 114.554 0.014 0.000 2.841 84 T HA 0.492 4.842 4.350 0.001 0.000 0.296 84 T C -0.958 173.751 174.700 0.015 0.000 1.166 84 T CA -0.671 61.423 62.100 -0.010 0.000 1.007 84 T CB 1.365 70.214 68.868 -0.031 0.000 1.253 84 T HN 0.655 nan 8.240 nan 0.000 0.511 85 Q N 1.052 120.837 119.800 -0.025 0.000 2.317 85 Q HA 0.599 4.939 4.340 0.001 0.000 0.229 85 Q C 0.530 176.444 176.000 -0.144 0.000 0.984 85 Q CA -0.907 54.888 55.803 -0.013 0.000 0.911 85 Q CB 0.259 28.994 28.738 -0.005 0.000 1.217 85 Q HN 0.747 nan 8.270 nan 0.000 0.501 86 G N 1.755 110.496 108.800 -0.099 0.000 2.343 86 G HA2 0.300 4.261 3.960 0.001 0.000 0.254 86 G HA3 0.300 4.261 3.960 0.001 0.000 0.254 86 G C -2.373 172.321 174.900 -0.343 0.000 1.277 86 G CA -0.989 43.937 45.100 -0.290 0.000 0.909 86 G HN 0.452 nan 8.290 nan 0.000 0.502 87 P HA 0.039 nan 4.420 nan 0.000 0.266 87 P C 0.059 177.234 177.300 -0.208 0.000 1.193 87 P CA 0.167 63.003 63.100 -0.440 0.000 0.770 87 P CB 0.634 31.884 31.700 -0.749 0.000 0.836 88 L N 5.241 126.384 121.223 -0.134 0.000 2.400 88 L HA 0.353 4.694 4.340 0.001 0.000 0.264 88 L C -1.266 175.576 176.870 -0.046 0.000 1.061 88 L CA -2.065 52.730 54.840 -0.076 0.000 0.799 88 L CB 0.829 42.855 42.059 -0.055 0.000 1.240 88 L HN 0.263 nan 8.230 nan 0.000 0.461 89 P HA -0.142 nan 4.420 nan 0.000 0.218 89 P C 0.559 177.858 177.300 -0.001 0.000 1.146 89 P CA 1.160 64.260 63.100 0.000 0.000 0.813 89 P CB 0.020 31.719 31.700 -0.002 0.000 0.778 90 N N -1.862 116.828 118.700 -0.017 0.000 2.280 90 N HA -0.007 4.734 4.740 0.001 0.000 0.192 90 N C 0.760 176.189 175.510 -0.135 0.000 1.109 90 N CA 0.955 53.984 53.050 -0.035 0.000 0.855 90 N CB -0.862 37.631 38.487 0.010 0.000 0.974 90 N HN 0.156 nan 8.380 nan 0.000 0.482 91 T N -3.923 110.564 114.554 -0.112 0.000 3.129 91 T HA 0.239 4.589 4.350 0.001 0.000 0.267 91 T C 1.472 176.062 174.700 -0.184 0.000 1.018 91 T CA -0.307 61.699 62.100 -0.157 0.000 0.903 91 T CB -0.893 68.017 68.868 0.070 0.000 1.067 91 T HN 0.103 nan 8.240 nan 0.000 0.549 92 C N 1.454 120.665 119.300 -0.148 0.000 2.440 92 C HA 0.183 4.644 4.460 0.001 0.000 0.278 92 C C 3.067 177.862 174.990 -0.324 0.000 1.295 92 C CA 0.854 59.781 59.018 -0.152 0.000 1.738 92 C CB -1.313 26.503 27.740 0.126 0.000 1.987 92 C HN 0.767 nan 8.230 nan 0.000 0.492 93 G N -0.424 108.222 108.800 -0.256 0.000 2.418 93 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 93 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 93 G C 1.112 175.962 174.900 -0.084 0.000 1.158 93 G CA 0.886 45.864 45.100 -0.204 0.000 0.771 93 G HN 0.737 nan 8.290 nan 0.000 0.545 94 H N -1.149 117.896 119.070 -0.041 0.000 2.353 94 H HA -0.048 4.508 4.556 0.000 0.000 0.300 94 H C 2.215 177.469 175.328 -0.123 0.000 1.090 94 H CA 1.117 57.127 56.048 -0.062 0.000 1.327 94 H CB -0.180 29.544 29.762 -0.064 0.000 1.383 94 H HN 0.368 nan 8.280 nan 0.000 0.508 95 F N 0.486 120.296 119.950 -0.234 0.000 2.069 95 F HA -0.268 4.259 4.527 0.001 0.000 0.298 95 F C 1.635 177.141 175.800 -0.491 0.000 1.113 95 F CA 1.507 59.225 58.000 -0.470 0.000 1.214 95 F CB -0.424 38.123 39.000 -0.755 0.000 0.978 95 F HN 0.121 nan 8.300 nan 0.000 0.474 96 W N 0.811 122.063 121.300 -0.079 0.000 2.436 96 W HA -0.073 4.587 4.660 0.000 0.000 0.284 96 W C 2.551 179.027 176.519 -0.073 0.000 1.225 96 W CA 1.079 58.359 57.345 -0.109 0.000 1.271 96 W CB -0.462 28.901 29.460 -0.161 0.000 1.114 96 W HN 0.148 nan 8.180 nan 0.000 0.559 97 E N 0.769 121.027 120.200 0.097 0.000 2.077 97 E HA -0.290 4.061 4.350 0.001 0.000 0.193 97 E C 2.131 178.742 176.600 0.018 0.000 0.989 97 E CA 1.587 58.039 56.400 0.086 0.000 0.800 97 E CB -0.328 29.409 29.700 0.062 0.000 0.746 97 E HN 0.311 nan 8.360 nan 0.000 0.452 98 M N 0.264 119.789 119.600 -0.125 0.000 2.117 98 M HA -0.145 4.336 4.480 0.001 0.000 0.262 98 M C 2.043 178.216 176.300 -0.212 0.000 1.065 98 M CA 1.286 56.454 55.300 -0.221 0.000 1.114 98 M CB 0.075 32.477 32.600 -0.331 0.000 1.361 98 M HN 0.065 nan 8.290 nan 0.000 0.408 99 V N 0.071 119.832 119.914 -0.254 0.000 2.343 99 V HA -0.309 3.812 4.120 0.001 0.000 0.247 99 V C 2.140 178.254 176.094 0.034 0.000 1.051 99 V CA 2.172 64.381 62.300 -0.151 0.000 1.036 99 V CB -1.075 30.707 31.823 -0.067 0.000 0.654 99 V HN 0.764 nan 8.190 nan 0.000 0.451 100 W N 1.273 122.561 121.300 -0.021 0.000 2.353 100 W HA -0.163 4.498 4.660 0.003 0.000 0.319 100 W C 2.366 178.854 176.519 -0.051 0.000 1.207 100 W CA 2.048 59.394 57.345 0.002 0.000 1.291 100 W CB -0.255 29.225 29.460 0.033 0.000 1.159 100 W HN 0.354 nan 8.180 nan 0.000 0.478 101 E N -0.229 120.035 120.200 0.106 0.000 2.153 101 E HA -0.249 4.101 4.350 0.001 0.000 0.194 101 E C 1.938 178.446 176.600 -0.153 0.000 0.988 101 E CA 1.114 57.457 56.400 -0.094 0.000 0.811 101 E CB -0.233 29.200 29.700 -0.446 0.000 0.746 101 E HN 0.229 nan 8.360 nan 0.000 0.466 102 Q N 0.191 119.901 119.800 -0.150 0.000 2.403 102 Q HA 0.047 4.387 4.340 0.001 0.000 0.203 102 Q C -0.021 175.908 176.000 -0.117 0.000 0.932 102 Q CA 0.248 55.978 55.803 -0.121 0.000 0.945 102 Q CB 0.375 29.036 28.738 -0.128 0.000 1.045 102 Q HN 0.215 nan 8.270 nan 0.000 0.511 103 K N 0.322 120.620 120.400 -0.170 0.000 3.129 103 K HA -0.109 4.212 4.320 0.001 0.000 0.273 103 K C -0.503 176.035 176.600 -0.103 0.000 1.123 103 K CA 0.342 56.519 56.287 -0.183 0.000 0.800 103 K CB -1.933 30.483 32.500 -0.140 0.000 1.238 103 K HN 0.066 nan 8.250 nan 0.000 0.492 104 S N 0.150 115.793 115.700 -0.095 0.000 2.576 104 S HA 0.185 4.656 4.470 0.001 0.000 0.276 104 S C 1.276 175.838 174.600 -0.064 0.000 1.339 104 S CA -0.360 57.804 58.200 -0.061 0.000 1.039 104 S CB 1.640 64.799 63.200 -0.068 0.000 0.902 104 S HN 0.458 nan 8.310 nan 0.000 0.516 105 R N 1.669 122.107 120.500 -0.103 0.000 2.221 105 R HA 0.287 4.628 4.340 0.001 0.000 0.195 105 R C 0.640 176.922 176.300 -0.031 0.000 0.956 105 R CA 0.706 56.688 56.100 -0.196 0.000 1.064 105 R CB -0.110 29.798 30.300 -0.652 0.000 1.049 105 R HN 0.663 nan 8.270 nan 0.000 0.534 106 G N -0.369 108.453 108.800 0.037 0.000 2.519 106 G HA2 0.588 4.549 3.960 0.001 0.000 0.307 106 G HA3 0.588 4.549 3.960 0.001 0.000 0.307 106 G C -1.727 173.276 174.900 0.172 0.000 1.266 106 G CA -0.520 44.682 45.100 0.170 0.000 0.970 106 G HN 0.007 nan 8.290 nan 0.000 0.481 107 V N 0.999 121.065 119.914 0.253 0.000 2.483 107 V HA 0.455 4.575 4.120 0.001 0.000 0.297 107 V C -0.467 175.709 176.094 0.136 0.000 1.027 107 V CA -0.653 61.789 62.300 0.237 0.000 0.855 107 V CB 1.758 33.854 31.823 0.455 0.000 0.995 107 V HN 0.567 nan 8.190 nan 0.000 0.424 108 V N 6.227 126.154 119.914 0.022 0.000 2.357 108 V HA 0.490 4.611 4.120 0.001 0.000 0.284 108 V C -0.071 175.856 176.094 -0.278 0.000 1.018 108 V CA -0.346 61.884 62.300 -0.117 0.000 0.841 108 V CB 1.505 33.117 31.823 -0.352 0.000 0.991 108 V HN 0.911 nan 8.190 nan 0.000 0.437 109 M N 6.010 125.399 119.600 -0.352 0.000 2.167 109 M HA 0.503 4.984 4.480 0.001 0.000 0.333 109 M C -0.453 175.679 176.300 -0.280 0.000 1.030 109 M CA -0.355 54.588 55.300 -0.596 0.000 0.963 109 M CB 1.100 33.326 32.600 -0.624 0.000 1.589 109 M HN 0.572 nan 8.290 nan 0.000 0.431 110 L N 4.603 125.612 121.223 -0.356 0.000 2.728 110 L HA 0.271 4.611 4.340 0.001 0.000 0.238 110 L C 0.371 177.166 176.870 -0.125 0.000 1.143 110 L CA -0.365 54.336 54.840 -0.230 0.000 0.937 110 L CB -0.722 41.032 42.059 -0.508 0.000 1.225 110 L HN 0.730 nan 8.230 nan 0.000 0.507 111 N N -0.297 118.384 118.700 -0.032 0.000 2.701 111 N HA 0.449 5.190 4.740 0.001 0.000 0.290 111 N C -0.724 174.963 175.510 0.295 0.000 1.338 111 N CA -0.834 52.265 53.050 0.082 0.000 0.799 111 N CB 1.674 40.183 38.487 0.036 0.000 1.491 111 N HN -0.084 nan 8.380 nan 0.000 0.540 112 R N -0.481 120.180 120.500 0.268 0.000 2.720 112 R HA 0.432 4.773 4.340 0.001 0.000 0.272 112 R C 1.188 177.648 176.300 0.267 0.000 0.991 112 R CA -0.894 55.408 56.100 0.337 0.000 1.010 112 R CB 1.815 32.255 30.300 0.233 0.000 1.141 112 R HN 0.301 nan 8.270 nan 0.000 0.494 113 V N 1.263 121.343 119.914 0.277 0.000 2.392 113 V HA -0.158 3.963 4.120 0.001 0.000 0.249 113 V C 0.986 177.159 176.094 0.133 0.000 1.059 113 V CA 1.621 64.035 62.300 0.190 0.000 1.051 113 V CB -0.229 31.669 31.823 0.125 0.000 0.658 113 V HN 0.619 nan 8.190 nan 0.000 0.455 114 M N -0.026 119.650 119.600 0.126 0.000 2.321 114 M HA 0.463 4.944 4.480 0.001 0.000 0.315 114 M C -1.287 175.076 176.300 0.105 0.000 1.052 114 M CA -0.205 55.154 55.300 0.098 0.000 0.936 114 M CB 1.899 34.542 32.600 0.072 0.000 1.639 114 M HN 0.152 nan 8.290 nan 0.000 0.433 115 E N 3.502 123.762 120.200 0.101 0.000 2.314 115 E HA 0.336 4.687 4.350 0.001 0.000 0.272 115 E C -1.099 175.555 176.600 0.088 0.000 0.884 115 E CA -0.920 55.540 56.400 0.100 0.000 0.753 115 E CB 1.951 31.718 29.700 0.112 0.000 1.213 115 E HN 0.672 nan 8.360 nan 0.000 0.432 116 K N 0.920 121.367 120.400 0.078 0.000 3.156 116 K HA -0.288 4.033 4.320 0.001 0.000 0.266 116 K C 0.660 177.295 176.600 0.058 0.000 0.966 116 K CA 0.652 56.978 56.287 0.065 0.000 0.719 116 K CB -1.612 30.931 32.500 0.071 0.000 1.333 116 K HN 1.088 nan 8.250 nan 0.000 0.468 117 G N -0.567 108.265 108.800 0.054 0.000 2.175 117 G HA2 -0.394 3.567 3.960 0.001 0.000 0.265 117 G HA3 -0.394 3.567 3.960 0.001 0.000 0.265 117 G C 0.012 174.940 174.900 0.047 0.000 0.979 117 G CA 0.743 45.870 45.100 0.045 0.000 0.663 117 G HN 0.951 nan 8.290 nan 0.000 0.533 118 S N -1.164 114.571 115.700 0.058 0.000 2.627 118 S HA 0.774 5.244 4.470 0.001 0.000 0.283 118 S C -0.346 174.293 174.600 0.064 0.000 1.127 118 S CA -1.170 57.064 58.200 0.057 0.000 0.863 118 S CB 2.042 65.280 63.200 0.063 0.000 1.121 118 S HN 0.610 nan 8.310 nan 0.000 0.479 119 L N 2.314 123.567 121.223 0.051 0.000 2.325 119 L HA 0.343 4.684 4.340 0.001 0.000 0.284 119 L C 0.881 177.785 176.870 0.057 0.000 1.089 119 L CA -0.505 54.364 54.840 0.049 0.000 0.836 119 L CB 0.289 42.363 42.059 0.025 0.000 1.184 119 L HN 0.679 nan 8.230 nan 0.000 0.444 120 K N 1.583 122.034 120.400 0.086 0.000 2.393 120 K HA 0.188 4.509 4.320 0.001 0.000 0.193 120 K C -0.053 176.602 176.600 0.091 0.000 1.026 120 K CA 0.248 56.600 56.287 0.108 0.000 1.064 120 K CB 0.288 32.873 32.500 0.141 0.000 0.833 120 K HN 0.601 nan 8.250 nan 0.000 0.521 121 C N -0.271 119.080 119.300 0.085 0.000 3.283 121 C HA 0.633 5.094 4.460 0.001 0.000 0.359 121 C C -0.856 174.184 174.990 0.083 0.000 1.160 121 C CA -1.025 58.047 59.018 0.090 0.000 1.232 121 C CB 0.802 28.666 27.740 0.206 0.000 1.571 121 C HN 0.441 nan 8.230 nan 0.000 0.522 122 A N 2.903 125.760 122.820 0.061 0.000 2.346 122 A HA 0.557 4.877 4.320 0.001 0.000 0.252 122 A C 0.040 177.666 177.584 0.071 0.000 1.089 122 A CA 0.084 52.151 52.037 0.050 0.000 0.797 122 A CB 0.253 19.275 19.000 0.036 0.000 1.047 122 A HN 0.989 nan 8.150 nan 0.000 0.494 123 Q N 0.949 120.705 119.800 -0.074 0.000 2.664 123 Q HA 0.254 4.594 4.340 0.001 0.000 0.223 123 Q C -0.211 175.659 176.000 -0.217 0.000 1.298 123 Q CA 0.222 55.814 55.803 -0.352 0.000 0.965 123 Q CB -0.604 27.916 28.738 -0.364 0.000 1.510 123 Q HN 0.701 nan 8.270 nan 0.000 0.567 124 Y N 0.881 121.157 120.300 -0.040 0.000 2.490 124 Y HA 0.299 4.850 4.550 0.001 0.000 0.281 124 Y C -0.488 175.742 175.900 0.550 0.000 1.174 124 Y CA -1.089 57.158 58.100 0.244 0.000 1.295 124 Y CB -0.374 38.124 38.460 0.064 0.000 1.062 124 Y HN 0.382 nan 8.280 nan 0.000 0.522 125 W N 0.508 121.725 121.300 -0.138 0.000 2.950 125 W HA 0.764 5.425 4.660 0.001 0.000 0.340 125 W C -3.154 173.300 176.519 -0.108 0.000 1.139 125 W CA -3.248 54.043 57.345 -0.090 0.000 1.188 125 W CB 0.807 30.070 29.460 -0.328 0.000 1.426 125 W HN -0.331 nan 8.180 nan 0.000 0.531 126 P HA 0.071 nan 4.420 nan 0.000 0.276 126 P C -0.258 176.980 177.300 -0.104 0.000 1.230 126 P CA 0.316 63.336 63.100 -0.133 0.000 0.776 126 P CB 1.756 33.416 31.700 -0.067 0.000 0.888 127 Q N 1.357 121.050 119.800 -0.178 0.000 2.398 127 Q HA 0.061 4.402 4.340 0.001 0.000 0.204 127 Q C 0.236 176.227 176.000 -0.015 0.000 0.932 127 Q CA 0.872 56.626 55.803 -0.081 0.000 0.916 127 Q CB 0.243 28.899 28.738 -0.137 0.000 1.024 127 Q HN 0.493 nan 8.270 nan 0.000 0.504 128 K N -0.036 120.343 120.400 -0.035 0.000 2.378 128 K HA 0.189 4.509 4.320 0.001 0.000 0.252 128 K C -0.283 176.304 176.600 -0.023 0.000 0.931 128 K CA -0.379 55.895 56.287 -0.023 0.000 0.794 128 K CB 1.851 34.330 32.500 -0.035 0.000 1.181 128 K HN -0.169 nan 8.250 nan 0.000 0.425 129 E N 1.635 121.828 120.200 -0.012 0.000 2.086 129 E HA -0.264 4.087 4.350 0.001 0.000 0.200 129 E C 1.470 178.053 176.600 -0.028 0.000 1.012 129 E CA 1.784 58.175 56.400 -0.016 0.000 0.812 129 E CB 0.161 29.855 29.700 -0.010 0.000 0.743 129 E HN 0.605 nan 8.360 nan 0.000 0.453 130 E N 0.371 120.553 120.200 -0.030 0.000 2.511 130 E HA -0.107 4.243 4.350 0.001 0.000 0.196 130 E C -0.068 176.503 176.600 -0.047 0.000 1.066 130 E CA 0.611 56.990 56.400 -0.035 0.000 0.871 130 E CB 0.202 29.883 29.700 -0.030 0.000 0.863 130 E HN -0.017 nan 8.360 nan 0.000 0.520 131 K N 2.914 123.280 120.400 -0.055 0.000 2.533 131 K HA 0.127 4.448 4.320 0.001 0.000 0.207 131 K C 0.250 176.796 176.600 -0.090 0.000 1.052 131 K CA -0.245 55.998 56.287 -0.073 0.000 1.030 131 K CB 0.846 33.300 32.500 -0.077 0.000 1.522 131 K HN 0.273 nan 8.250 nan 0.000 0.543 132 E N 2.052 122.196 120.200 -0.093 0.000 2.392 132 E HA 0.203 4.554 4.350 0.001 0.000 0.256 132 E C -0.472 176.028 176.600 -0.166 0.000 1.145 132 E CA -0.183 56.149 56.400 -0.113 0.000 0.929 132 E CB 0.961 30.601 29.700 -0.100 0.000 0.998 132 E HN 0.187 nan 8.360 nan 0.000 0.442 133 M N 1.183 120.650 119.600 -0.222 0.000 2.456 133 M HA 0.418 4.899 4.480 0.001 0.000 0.324 133 M C -0.563 175.433 176.300 -0.507 0.000 1.124 133 M CA -0.905 54.163 55.300 -0.387 0.000 0.959 133 M CB 1.795 34.118 32.600 -0.462 0.000 1.692 133 M HN 0.334 nan 8.290 nan 0.000 0.444 134 I N 2.900 123.131 120.570 -0.565 0.000 2.418 134 I HA 0.358 4.528 4.170 0.001 0.000 0.287 134 I C -1.225 174.542 176.117 -0.584 0.000 1.008 134 I CA -0.413 60.622 61.300 -0.441 0.000 1.104 134 I CB 1.282 39.144 38.000 -0.230 0.000 1.264 134 I HN 0.581 nan 8.210 nan 0.000 0.438 135 F N 4.913 124.849 119.950 -0.024 0.000 2.303 135 F HA 0.356 4.883 4.527 0.001 0.000 0.368 135 F C 1.622 177.415 175.800 -0.011 0.000 1.105 135 F CA -0.489 57.513 58.000 0.004 0.000 1.153 135 F CB 0.622 39.658 39.000 0.059 0.000 1.362 135 F HN 0.504 nan 8.300 nan 0.000 0.511 136 E N 1.225 121.460 120.200 0.058 0.000 2.110 136 E HA -0.213 4.138 4.350 0.001 0.000 0.193 136 E C 1.655 178.291 176.600 0.060 0.000 0.988 136 E CA 1.507 57.928 56.400 0.034 0.000 0.804 136 E CB 0.023 29.725 29.700 0.003 0.000 0.745 136 E HN 0.683 nan 8.360 nan 0.000 0.458 137 D N 0.434 120.883 120.400 0.083 0.000 2.149 137 D HA -0.159 4.482 4.640 0.001 0.000 0.198 137 D C 1.804 178.161 176.300 0.094 0.000 0.990 137 D CA 1.926 55.975 54.000 0.082 0.000 0.839 137 D CB -0.676 40.170 40.800 0.077 0.000 0.948 137 D HN 0.224 nan 8.370 nan 0.000 0.460 138 T N -4.243 110.380 114.554 0.115 0.000 3.092 138 T HA 0.142 4.492 4.350 0.001 0.000 0.258 138 T C 0.469 175.198 174.700 0.047 0.000 1.031 138 T CA -0.042 62.114 62.100 0.093 0.000 0.925 138 T CB -0.583 68.352 68.868 0.112 0.000 1.036 138 T HN 0.082 nan 8.240 nan 0.000 0.544 139 N N 0.703 119.432 118.700 0.048 0.000 2.714 139 N HA -0.125 4.616 4.740 0.001 0.000 0.253 139 N C -1.107 174.379 175.510 -0.039 0.000 1.024 139 N CA 0.368 53.416 53.050 -0.003 0.000 0.726 139 N CB -1.802 36.666 38.487 -0.032 0.000 0.908 139 N HN 0.699 nan 8.380 nan 0.000 0.542 140 L N -0.342 120.905 121.223 0.041 0.000 2.370 140 L HA 0.510 4.851 4.340 0.001 0.000 0.266 140 L C 0.288 177.198 176.870 0.067 0.000 1.002 140 L CA -0.848 54.006 54.840 0.024 0.000 0.818 140 L CB 2.090 44.216 42.059 0.110 0.000 1.325 140 L HN 0.064 nan 8.230 nan 0.000 0.418 141 K N 2.473 122.860 120.400 -0.023 0.000 2.270 141 K HA 0.683 5.004 4.320 0.001 0.000 0.255 141 K C -1.805 174.752 176.600 -0.071 0.000 0.936 141 K CA -0.688 55.560 56.287 -0.064 0.000 0.809 141 K CB 2.017 34.467 32.500 -0.082 0.000 1.131 141 K HN 0.386 nan 8.250 nan 0.000 0.427 142 L N 2.974 124.128 121.223 -0.114 0.000 2.376 142 L HA 0.483 4.823 4.340 0.001 0.000 0.275 142 L C -1.468 175.324 176.870 -0.131 0.000 0.987 142 L CA 0.121 54.864 54.840 -0.163 0.000 0.828 142 L CB 2.137 44.053 42.059 -0.238 0.000 1.249 142 L HN 0.647 nan 8.230 nan 0.000 0.409 143 T N 5.259 119.753 114.554 -0.100 0.000 2.824 143 T HA 0.465 4.816 4.350 0.001 0.000 0.282 143 T C -0.864 173.811 174.700 -0.041 0.000 0.993 143 T CA -0.409 61.651 62.100 -0.065 0.000 0.967 143 T CB 1.514 70.353 68.868 -0.049 0.000 0.960 143 T HN 0.526 nan 8.240 nan 0.000 0.441 144 L N 4.715 125.927 121.223 -0.018 0.000 2.361 144 L HA 0.309 4.650 4.340 0.001 0.000 0.278 144 L C 0.520 177.390 176.870 0.000 0.000 1.113 144 L CA 0.111 54.957 54.840 0.011 0.000 0.849 144 L CB -0.124 41.959 42.059 0.039 0.000 1.155 144 L HN 0.592 nan 8.230 nan 0.000 0.452 145 I N 2.468 123.038 120.570 -0.000 0.000 2.927 145 I HA 0.186 4.357 4.170 0.001 0.000 0.268 145 I C 0.792 176.910 176.117 0.001 0.000 1.153 145 I CA 1.079 62.378 61.300 -0.002 0.000 1.459 145 I CB -0.816 37.182 38.000 -0.003 0.000 1.149 145 I HN 0.815 nan 8.210 nan 0.000 0.443 146 S N 0.725 116.426 115.700 0.003 0.000 2.627 146 S HA 0.524 4.995 4.470 0.001 0.000 0.268 146 S C -1.208 173.395 174.600 0.004 0.000 1.130 146 S CA -0.883 57.319 58.200 0.004 0.000 0.819 146 S CB 2.123 65.323 63.200 -0.001 0.000 1.100 146 S HN 0.293 nan 8.310 nan 0.000 0.465 147 E N 0.136 120.339 120.200 0.006 0.000 2.366 147 E HA 0.619 4.970 4.350 0.001 0.000 0.278 147 E C -2.152 174.444 176.600 -0.007 0.000 0.923 147 E CA -0.775 55.628 56.400 0.005 0.000 0.761 147 E CB 1.920 31.643 29.700 0.037 0.000 1.231 147 E HN 0.458 nan 8.360 nan 0.000 0.443 148 D N 3.046 123.434 120.400 -0.020 0.000 2.454 148 D HA 0.311 4.951 4.640 0.001 0.000 0.247 148 D C -0.948 175.303 176.300 -0.081 0.000 1.129 148 D CA -0.460 53.518 54.000 -0.037 0.000 0.877 148 D CB 0.781 41.567 40.800 -0.022 0.000 1.082 148 D HN 0.509 nan 8.370 nan 0.000 0.537 149 I N 4.089 124.606 120.570 -0.088 0.000 2.352 149 I HA 0.207 4.378 4.170 0.001 0.000 0.290 149 I C 0.859 176.848 176.117 -0.214 0.000 1.036 149 I CA -0.459 60.760 61.300 -0.135 0.000 1.336 149 I CB 0.664 38.619 38.000 -0.075 0.000 1.407 149 I HN 0.077 nan 8.210 nan 0.000 0.497 150 K N 3.288 123.454 120.400 -0.391 0.000 2.303 150 K HA 0.360 4.680 4.320 0.001 0.000 0.233 150 K C 1.105 177.512 176.600 -0.321 0.000 1.046 150 K CA -0.452 55.566 56.287 -0.448 0.000 0.895 150 K CB 1.343 33.278 32.500 -0.940 0.000 1.220 150 K HN 0.593 nan 8.250 nan 0.000 0.470 151 S N -0.194 115.402 115.700 -0.173 0.000 2.368 151 S HA -0.194 4.276 4.470 0.001 0.000 0.225 151 S C 1.619 176.234 174.600 0.024 0.000 1.030 151 S CA 1.619 59.810 58.200 -0.015 0.000 0.999 151 S CB -0.484 62.783 63.200 0.112 0.000 0.844 151 S HN 0.677 nan 8.310 nan 0.000 0.459 152 Y N 0.168 120.380 120.300 -0.147 0.000 2.527 152 Y HA 0.594 5.144 4.550 0.001 0.000 0.247 152 Y C -0.024 175.752 175.900 -0.206 0.000 1.138 152 Y CA -2.004 56.000 58.100 -0.160 0.000 1.228 152 Y CB -0.463 37.899 38.460 -0.164 0.000 1.252 152 Y HN 0.429 nan 8.280 nan 0.000 0.531 153 Y N -1.974 117.940 120.300 -0.644 0.000 2.581 153 Y HA 0.820 5.370 4.550 0.001 0.000 0.337 153 Y C -1.374 174.392 175.900 -0.222 0.000 1.108 153 Y CA -1.752 56.063 58.100 -0.474 0.000 1.033 153 Y CB 1.315 39.462 38.460 -0.522 0.000 1.318 153 Y HN -0.114 nan 8.280 nan 0.000 0.459 154 T N 2.584 117.155 114.554 0.029 0.000 2.893 154 T HA 0.637 4.987 4.350 0.001 0.000 0.293 154 T C -1.457 173.333 174.700 0.150 0.000 1.027 154 T CA -0.724 61.379 62.100 0.004 0.000 0.988 154 T CB 1.816 70.692 68.868 0.015 0.000 1.043 154 T HN 0.612 nan 8.240 nan 0.000 0.461 155 V N 3.921 123.869 119.914 0.058 0.000 2.448 155 V HA 0.562 4.683 4.120 0.001 0.000 0.295 155 V C -0.123 175.909 176.094 -0.104 0.000 1.025 155 V CA -0.849 61.401 62.300 -0.083 0.000 0.859 155 V CB 1.527 33.296 31.823 -0.090 0.000 0.988 155 V HN 0.712 nan 8.190 nan 0.000 0.431 156 R N 3.214 123.633 120.500 -0.135 0.000 2.740 156 R HA 0.588 4.928 4.340 0.001 0.000 0.282 156 R C -0.807 175.436 176.300 -0.095 0.000 0.969 156 R CA -0.762 55.296 56.100 -0.069 0.000 0.918 156 R CB 2.468 32.753 30.300 -0.025 0.000 1.175 156 R HN 0.721 nan 8.270 nan 0.000 0.464 157 Q N 3.427 123.194 119.800 -0.054 0.000 2.325 157 Q HA 0.416 4.756 4.340 0.001 0.000 0.262 157 Q C -1.303 174.687 176.000 -0.016 0.000 0.968 157 Q CA -0.455 55.323 55.803 -0.041 0.000 0.877 157 Q CB 0.958 29.678 28.738 -0.029 0.000 1.253 157 Q HN 0.501 nan 8.270 nan 0.000 0.448 158 L N 2.512 123.731 121.223 -0.007 0.000 2.333 158 L HA 0.586 4.926 4.340 0.001 0.000 0.269 158 L C -0.506 176.358 176.870 -0.010 0.000 1.010 158 L CA -0.860 53.970 54.840 -0.016 0.000 0.818 158 L CB 2.093 44.132 42.059 -0.035 0.000 1.306 158 L HN 0.657 nan 8.230 nan 0.000 0.430 159 E N 2.092 122.277 120.200 -0.025 0.000 2.155 159 E HA 0.439 4.790 4.350 0.001 0.000 0.264 159 E C -1.716 174.877 176.600 -0.012 0.000 0.886 159 E CA -0.793 55.609 56.400 0.003 0.000 0.752 159 E CB 1.898 31.602 29.700 0.006 0.000 1.133 159 E HN 0.372 nan 8.360 nan 0.000 0.414 160 L N 4.302 125.559 121.223 0.057 0.000 2.296 160 L HA 0.447 4.788 4.340 0.001 0.000 0.286 160 L C -0.967 176.012 176.870 0.182 0.000 1.023 160 L CA -0.197 54.694 54.840 0.085 0.000 0.812 160 L CB 1.505 43.688 42.059 0.208 0.000 1.223 160 L HN 0.661 nan 8.230 nan 0.000 0.421 161 E N 3.910 124.125 120.200 0.025 0.000 2.199 161 E HA 0.240 4.590 4.350 0.001 0.000 0.265 161 E C -1.070 175.336 176.600 -0.324 0.000 0.882 161 E CA -0.731 55.631 56.400 -0.062 0.000 0.759 161 E CB 1.066 30.743 29.700 -0.039 0.000 1.148 161 E HN 0.620 nan 8.360 nan 0.000 0.412 162 N N 5.811 124.106 118.700 -0.675 0.000 2.415 162 N HA 0.049 4.790 4.740 0.001 0.000 0.250 162 N C 0.754 176.055 175.510 -0.348 0.000 1.127 162 N CA 0.094 52.649 53.050 -0.825 0.000 0.945 162 N CB 0.556 38.287 38.487 -1.261 0.000 1.196 162 N HN 0.727 nan 8.380 nan 0.000 0.499 163 L N 2.246 123.329 121.223 -0.233 0.000 2.265 163 L HA -0.149 4.192 4.340 0.001 0.000 0.215 163 L C 1.824 178.636 176.870 -0.098 0.000 1.117 163 L CA 0.930 55.693 54.840 -0.128 0.000 0.782 163 L CB -0.315 41.689 42.059 -0.093 0.000 0.914 163 L HN 0.481 nan 8.230 nan 0.000 0.441 164 T N -1.507 112.977 114.554 -0.116 0.000 2.812 164 T HA -0.122 4.228 4.350 0.001 0.000 0.264 164 T C 1.839 176.515 174.700 -0.040 0.000 1.042 164 T CA 1.900 63.959 62.100 -0.067 0.000 1.140 164 T CB -0.135 68.696 68.868 -0.063 0.000 0.870 164 T HN 0.529 nan 8.240 nan 0.000 0.445 165 T N -1.242 113.285 114.554 -0.045 0.000 3.001 165 T HA 0.204 4.554 4.350 0.001 0.000 0.251 165 T C 0.872 175.580 174.700 0.015 0.000 1.040 165 T CA -0.009 62.096 62.100 0.008 0.000 0.985 165 T CB -0.015 68.891 68.868 0.064 0.000 1.011 165 T HN 0.377 nan 8.240 nan 0.000 0.509 166 Q N 0.091 119.880 119.800 -0.019 0.000 2.416 166 Q HA -0.182 4.159 4.340 0.001 0.000 0.235 166 Q C -0.091 175.937 176.000 0.047 0.000 0.773 166 Q CA 0.949 56.751 55.803 -0.002 0.000 1.286 166 Q CB -1.599 27.144 28.738 0.008 0.000 1.556 166 Q HN 0.822 nan 8.270 nan 0.000 0.650 167 E N 1.336 121.595 120.200 0.099 0.000 2.373 167 E HA 0.259 4.610 4.350 0.001 0.000 0.267 167 E C 0.064 176.853 176.600 0.315 0.000 1.032 167 E CA 0.732 57.275 56.400 0.239 0.000 0.889 167 E CB 0.762 30.707 29.700 0.409 0.000 0.984 167 E HN 0.224 nan 8.360 nan 0.000 0.425 168 T N 1.789 116.521 114.554 0.297 0.000 2.906 168 T HA 0.688 5.039 4.350 0.001 0.000 0.295 168 T C -0.461 174.390 174.700 0.251 0.000 1.061 168 T CA -0.985 61.283 62.100 0.280 0.000 1.000 168 T CB 1.544 70.493 68.868 0.135 0.000 1.103 168 T HN 0.485 nan 8.240 nan 0.000 0.486 169 R N 0.473 121.119 120.500 0.243 0.000 2.740 169 R HA 0.478 4.819 4.340 0.001 0.000 0.273 169 R C -1.172 175.181 176.300 0.088 0.000 0.998 169 R CA -0.925 55.241 56.100 0.110 0.000 0.900 169 R CB 2.376 32.683 30.300 0.012 0.000 1.223 169 R HN 0.868 nan 8.270 nan 0.000 0.466 170 E N 3.166 123.392 120.200 0.042 0.000 2.200 170 E HA 0.248 4.599 4.350 0.001 0.000 0.283 170 E C -0.692 175.925 176.600 0.029 0.000 1.015 170 E CA -0.514 55.905 56.400 0.031 0.000 0.819 170 E CB 0.783 30.492 29.700 0.016 0.000 1.081 170 E HN 0.277 nan 8.360 nan 0.000 0.397 171 I N 5.733 126.336 120.570 0.056 0.000 2.433 171 I HA 0.276 4.447 4.170 0.001 0.000 0.292 171 I C -0.152 176.010 176.117 0.075 0.000 1.001 171 I CA -0.805 60.557 61.300 0.103 0.000 1.119 171 I CB 1.236 39.377 38.000 0.235 0.000 1.289 171 I HN 0.624 nan 8.210 nan 0.000 0.438 172 L N 5.673 126.929 121.223 0.055 0.000 2.289 172 L HA 0.381 4.722 4.340 0.001 0.000 0.285 172 L C 0.115 176.955 176.870 -0.049 0.000 1.049 172 L CA -0.415 54.377 54.840 -0.080 0.000 0.804 172 L CB 0.973 42.980 42.059 -0.086 0.000 1.195 172 L HN 0.518 nan 8.230 nan 0.000 0.428 173 H N 4.035 122.915 119.070 -0.316 0.000 2.511 173 H HA 0.363 4.920 4.556 0.001 0.000 0.328 173 H C -1.553 173.546 175.328 -0.383 0.000 1.044 173 H CA -0.588 55.334 56.048 -0.210 0.000 1.212 173 H CB 1.142 30.773 29.762 -0.219 0.000 1.428 173 H HN 0.368 nan 8.280 nan 0.000 0.483 174 F N 4.371 124.189 119.950 -0.220 0.000 2.347 174 F HA 0.178 4.706 4.527 0.001 0.000 0.366 174 F C 0.352 176.170 175.800 0.031 0.000 1.107 174 F CA -0.581 57.400 58.000 -0.033 0.000 1.058 174 F CB 0.808 39.726 39.000 -0.137 0.000 1.236 174 F HN 0.550 nan 8.300 nan 0.000 0.456 175 H N 3.876 123.011 119.070 0.108 0.000 2.661 175 H HA 0.201 4.758 4.556 0.001 0.000 0.290 175 H C -1.234 174.156 175.328 0.104 0.000 1.082 175 H CA -0.903 55.148 56.048 0.004 0.000 1.234 175 H CB 0.622 30.333 29.762 -0.084 0.000 1.387 175 H HN 0.623 nan 8.280 nan 0.000 0.476 176 Y N 4.859 125.162 120.300 0.004 0.000 2.436 176 Y HA 0.000 4.551 4.550 0.001 0.000 0.343 176 Y C 1.170 177.033 175.900 -0.061 0.000 1.008 176 Y CA 0.181 58.099 58.100 -0.303 0.000 1.241 176 Y CB 0.904 38.988 38.460 -0.627 0.000 1.153 176 Y HN 0.706 nan 8.280 nan 0.000 0.521 177 T N -1.519 113.002 114.554 -0.054 0.000 3.069 177 T HA 0.012 4.363 4.350 0.001 0.000 0.252 177 T C 0.822 175.615 174.700 0.154 0.000 1.053 177 T CA 0.595 62.667 62.100 -0.047 0.000 0.964 177 T CB -0.278 68.447 68.868 -0.237 0.000 1.005 177 T HN 0.621 nan 8.240 nan 0.000 0.532 178 T N -1.955 112.788 114.554 0.315 0.000 3.308 178 T HA 0.288 4.639 4.350 0.001 0.000 0.270 178 T C -0.772 174.192 174.700 0.441 0.000 0.992 178 T CA -0.807 61.484 62.100 0.318 0.000 0.931 178 T CB -0.406 68.594 68.868 0.222 0.000 1.142 178 T HN 0.362 nan 8.240 nan 0.000 0.525 179 W N 3.600 125.030 121.300 0.217 0.000 2.299 179 W HA 0.505 5.166 4.660 0.002 0.000 0.319 179 W C -3.182 173.319 176.519 -0.029 0.000 1.008 179 W CA -3.405 53.928 57.345 -0.019 0.000 1.384 179 W CB 1.390 30.683 29.460 -0.278 0.000 1.220 179 W HN 0.107 nan 8.180 nan 0.000 0.402 180 P HA -0.009 nan 4.420 nan 0.000 0.271 180 P C -0.080 177.291 177.300 0.118 0.000 1.216 180 P CA 0.413 63.626 63.100 0.188 0.000 0.776 180 P CB 0.754 32.542 31.700 0.146 0.000 0.881 181 D N 3.292 123.734 120.400 0.070 0.000 2.488 181 D HA -0.096 4.544 4.640 0.001 0.000 0.238 181 D C 0.259 176.656 176.300 0.163 0.000 1.138 181 D CA -0.076 53.937 54.000 0.022 0.000 0.873 181 D CB -0.131 40.740 40.800 0.119 0.000 1.183 181 D HN 0.386 nan 8.370 nan 0.000 0.458 182 F N -0.397 119.508 119.950 -0.076 0.000 3.006 182 F HA -0.204 4.323 4.527 0.001 0.000 0.289 182 F C 1.297 177.083 175.800 -0.024 0.000 0.772 182 F CA 1.176 59.141 58.000 -0.058 0.000 1.162 182 F CB -1.382 37.589 39.000 -0.049 0.000 1.382 182 F HN 0.663 nan 8.300 nan 0.000 0.406 183 G N -0.667 108.211 108.800 0.129 0.000 2.938 183 G HA2 0.760 4.721 3.960 0.001 0.000 0.258 183 G HA3 0.760 4.721 3.960 0.001 0.000 0.258 183 G C -0.601 174.404 174.900 0.175 0.000 1.356 183 G CA -0.076 45.099 45.100 0.126 0.000 1.052 183 G HN 0.645 nan 8.290 nan 0.000 0.550 184 V N -3.268 116.613 119.914 -0.055 0.000 3.074 184 V HA 0.766 4.887 4.120 0.001 0.000 0.314 184 V C -2.794 172.727 176.094 -0.956 0.000 1.117 184 V CA -2.449 59.542 62.300 -0.516 0.000 1.014 184 V CB 1.636 33.104 31.823 -0.592 0.000 1.057 184 V HN 0.528 nan 8.190 nan 0.000 0.438 185 P HA 0.241 nan 4.420 nan 0.000 0.273 185 P C 0.706 177.645 177.300 -0.601 0.000 1.250 185 P CA -0.063 62.295 63.100 -1.236 0.000 0.793 185 P CB 0.658 31.577 31.700 -1.302 0.000 1.011 186 E N -0.043 119.981 120.200 -0.293 0.000 2.118 186 E HA -0.105 4.246 4.350 0.001 0.000 0.195 186 E C 0.005 176.546 176.600 -0.098 0.000 0.992 186 E CA 1.081 57.383 56.400 -0.164 0.000 0.804 186 E CB 0.101 29.713 29.700 -0.146 0.000 0.741 186 E HN 0.539 nan 8.360 nan 0.000 0.458 187 S N -2.932 112.740 115.700 -0.047 0.000 2.587 187 S HA 0.259 4.730 4.470 0.001 0.000 0.269 187 S C -2.575 172.119 174.600 0.157 0.000 1.154 187 S CA -1.230 57.005 58.200 0.057 0.000 0.824 187 S CB 1.602 64.786 63.200 -0.027 0.000 1.118 187 S HN -0.246 nan 8.310 nan 0.000 0.462 188 P HA -0.035 nan 4.420 nan 0.000 0.216 188 P C 1.706 178.920 177.300 -0.144 0.000 1.150 188 P CA 2.260 65.278 63.100 -0.137 0.000 0.837 188 P CB -0.219 31.284 31.700 -0.329 0.000 0.786 189 A N -0.213 122.499 122.820 -0.180 0.000 1.873 189 A HA -0.257 4.064 4.320 0.001 0.000 0.218 189 A C 2.329 179.836 177.584 -0.128 0.000 1.193 189 A CA 2.777 54.672 52.037 -0.238 0.000 0.629 189 A CB -1.664 17.316 19.000 -0.034 0.000 0.826 189 A HN 0.216 nan 8.150 nan 0.000 0.447 190 S N -0.828 114.830 115.700 -0.069 0.000 2.370 190 S HA -0.173 4.297 4.470 0.001 0.000 0.226 190 S C 1.728 176.471 174.600 0.238 0.000 1.033 190 S CA 1.518 59.675 58.200 -0.073 0.000 1.011 190 S CB -0.669 62.275 63.200 -0.426 0.000 0.852 190 S HN 0.636 nan 8.310 nan 0.000 0.457 191 F N 2.540 122.558 119.950 0.115 0.000 2.102 191 F HA -0.037 4.491 4.527 0.001 0.000 0.298 191 F C 1.873 177.781 175.800 0.180 0.000 1.105 191 F CA 1.208 59.336 58.000 0.212 0.000 1.239 191 F CB -0.441 38.617 39.000 0.097 0.000 0.991 191 F HN 0.065 nan 8.300 nan 0.000 0.474 192 L N 0.270 121.416 121.223 -0.128 0.000 2.083 192 L HA -0.231 4.110 4.340 0.001 0.000 0.209 192 L C 2.262 179.024 176.870 -0.180 0.000 1.083 192 L CA 1.700 56.303 54.840 -0.395 0.000 0.752 192 L CB -0.971 40.404 42.059 -1.141 0.000 0.899 192 L HN 0.274 nan 8.230 nan 0.000 0.433 193 N N 0.328 118.996 118.700 -0.054 0.000 2.104 193 N HA -0.275 4.466 4.740 0.001 0.000 0.190 193 N C 1.769 177.323 175.510 0.072 0.000 1.024 193 N CA 1.438 54.573 53.050 0.142 0.000 0.853 193 N CB -0.216 38.426 38.487 0.258 0.000 1.008 193 N HN 0.250 nan 8.380 nan 0.000 0.424 194 F N 0.372 120.256 119.950 -0.110 0.000 2.113 194 F HA -0.017 4.511 4.527 0.001 0.000 0.297 194 F C 1.984 177.655 175.800 -0.215 0.000 1.103 194 F CA 0.859 58.686 58.000 -0.288 0.000 1.248 194 F CB -0.616 38.331 39.000 -0.088 0.000 0.999 194 F HN 0.160 nan 8.300 nan 0.000 0.475 195 L N -0.214 120.882 121.223 -0.213 0.000 2.042 195 L HA -0.191 4.149 4.340 0.001 0.000 0.210 195 L C 1.990 178.626 176.870 -0.390 0.000 1.076 195 L CA 1.964 56.591 54.840 -0.354 0.000 0.749 195 L CB -1.312 40.409 42.059 -0.564 0.000 0.893 195 L HN 0.131 nan 8.230 nan 0.000 0.432 196 F N -0.201 119.557 119.950 -0.320 0.000 2.293 196 F HA -0.107 4.420 4.527 0.001 0.000 0.300 196 F C 2.405 178.051 175.800 -0.256 0.000 1.086 196 F CA 0.995 58.847 58.000 -0.246 0.000 1.375 196 F CB -0.482 38.417 39.000 -0.169 0.000 1.045 196 F HN 0.040 nan 8.300 nan 0.000 0.516 197 K N 0.275 120.559 120.400 -0.194 0.000 2.057 197 K HA -0.081 4.239 4.320 0.001 0.000 0.206 197 K C 2.221 178.560 176.600 -0.436 0.000 1.050 197 K CA 1.048 57.196 56.287 -0.232 0.000 0.935 197 K CB -0.706 31.602 32.500 -0.319 0.000 0.715 197 K HN 0.123 nan 8.250 nan 0.000 0.439 198 V N 1.259 120.681 119.914 -0.820 0.000 2.295 198 V HA -0.245 3.876 4.120 0.001 0.000 0.246 198 V C 2.504 178.265 176.094 -0.554 0.000 1.049 198 V CA 1.682 63.303 62.300 -1.131 0.000 1.024 198 V CB -0.447 30.815 31.823 -0.934 0.000 0.648 198 V HN 0.309 nan 8.190 nan 0.000 0.447 199 R N 0.011 120.260 120.500 -0.418 0.000 2.080 199 R HA -0.205 4.136 4.340 0.001 0.000 0.236 199 R C 2.292 178.487 176.300 -0.175 0.000 1.137 199 R CA 1.975 57.893 56.100 -0.302 0.000 0.943 199 R CB -0.404 29.641 30.300 -0.426 0.000 0.846 199 R HN 0.630 nan 8.270 nan 0.000 0.431 200 E N 0.270 120.390 120.200 -0.134 0.000 2.265 200 E HA -0.145 4.205 4.350 0.001 0.000 0.196 200 E C 1.815 178.418 176.600 0.005 0.000 0.996 200 E CA 1.359 57.740 56.400 -0.032 0.000 0.832 200 E CB -0.021 29.686 29.700 0.012 0.000 0.756 200 E HN 0.368 nan 8.360 nan 0.000 0.491 201 S N -0.737 114.961 115.700 -0.003 0.000 2.522 201 S HA 0.080 4.551 4.470 0.001 0.000 0.227 201 S C 1.719 176.363 174.600 0.073 0.000 0.986 201 S CA 0.538 58.792 58.200 0.091 0.000 0.929 201 S CB 0.271 63.636 63.200 0.275 0.000 0.769 201 S HN 0.384 nan 8.310 nan 0.000 0.529 202 G N 0.599 109.421 108.800 0.037 0.000 2.199 202 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 202 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 202 G C 1.027 175.997 174.900 0.116 0.000 0.982 202 G CA 0.463 45.619 45.100 0.094 0.000 0.632 202 G HN 0.618 nan 8.290 nan 0.000 0.529 203 S N -0.117 115.595 115.700 0.019 0.000 2.442 203 S HA 0.060 4.531 4.470 0.001 0.000 0.236 203 S C 1.939 176.540 174.600 0.002 0.000 1.007 203 S CA 1.307 59.500 58.200 -0.012 0.000 0.965 203 S CB -0.112 63.101 63.200 0.021 0.000 0.773 203 S HN 0.521 nan 8.310 nan 0.000 0.504 204 L N 0.967 122.175 121.223 -0.025 0.000 2.607 204 L HA 0.215 4.555 4.340 0.001 0.000 0.228 204 L C 0.269 177.103 176.870 -0.061 0.000 1.123 204 L CA -0.175 54.628 54.840 -0.062 0.000 0.890 204 L CB 0.048 42.048 42.059 -0.099 0.000 1.103 204 L HN 0.065 nan 8.230 nan 0.000 0.468 205 S N 1.309 117.016 115.700 0.013 0.000 2.580 205 S HA 0.133 4.603 4.470 0.001 0.000 0.274 205 S C -1.236 173.332 174.600 -0.053 0.000 1.329 205 S CA -0.928 57.262 58.200 -0.017 0.000 1.036 205 S CB 0.914 64.120 63.200 0.009 0.000 0.919 205 S HN 0.069 nan 8.310 nan 0.000 0.515 206 P HA -0.093 nan 4.420 nan 0.000 0.225 206 P C 0.319 177.539 177.300 -0.133 0.000 1.148 206 P CA 0.926 63.965 63.100 -0.103 0.000 0.779 206 P CB 0.096 31.741 31.700 -0.092 0.000 0.780 207 E N -1.399 118.673 120.200 -0.213 0.000 2.347 207 E HA -0.084 4.266 4.350 0.001 0.000 0.196 207 E C 0.891 177.265 176.600 -0.377 0.000 1.008 207 E CA 0.774 56.989 56.400 -0.310 0.000 0.852 207 E CB -0.463 28.988 29.700 -0.415 0.000 0.783 207 E HN 0.510 nan 8.360 nan 0.000 0.505 208 H N -0.731 118.301 119.070 -0.063 0.000 2.615 208 H HA 0.479 5.036 4.556 0.001 0.000 0.346 208 H C 0.739 176.018 175.328 -0.082 0.000 1.200 208 H CA -0.580 55.426 56.048 -0.069 0.000 1.264 208 H CB 0.801 30.529 29.762 -0.055 0.000 1.699 208 H HN 0.139 nan 8.280 nan 0.000 0.567 209 G N 0.534 109.367 108.800 0.054 0.000 2.651 209 G HA2 0.208 4.169 3.960 0.001 0.000 0.260 209 G HA3 0.208 4.169 3.960 0.001 0.000 0.260 209 G C -2.383 172.499 174.900 -0.029 0.000 1.216 209 G CA -0.946 44.142 45.100 -0.021 0.000 0.913 209 G HN 0.323 nan 8.290 nan 0.000 0.535 210 P HA 0.132 nan 4.420 nan 0.000 0.268 210 P C 0.233 177.505 177.300 -0.047 0.000 1.205 210 P CA -0.412 62.639 63.100 -0.081 0.000 0.771 210 P CB 0.957 32.606 31.700 -0.084 0.000 0.858 211 V N 4.751 124.651 119.914 -0.024 0.000 2.740 211 V HA 0.034 4.155 4.120 0.001 0.000 0.303 211 V C -0.186 175.935 176.094 0.044 0.000 1.054 211 V CA -0.012 62.305 62.300 0.028 0.000 1.106 211 V CB 0.728 32.599 31.823 0.081 0.000 0.957 211 V HN 0.178 nan 8.190 nan 0.000 0.486 212 V N 7.361 127.287 119.914 0.019 0.000 2.383 212 V HA 0.379 4.500 4.120 0.001 0.000 0.275 212 V C -0.059 176.074 176.094 0.064 0.000 1.036 212 V CA -0.281 62.019 62.300 -0.000 0.000 0.889 212 V CB 1.393 33.136 31.823 -0.134 0.000 0.985 212 V HN 0.683 nan 8.190 nan 0.000 0.459 213 V N 5.739 125.692 119.914 0.064 0.000 2.495 213 V HA 0.655 4.776 4.120 0.001 0.000 0.298 213 V C -0.490 175.633 176.094 0.048 0.000 1.031 213 V CA -0.581 61.718 62.300 -0.002 0.000 0.871 213 V CB 1.613 33.430 31.823 -0.011 0.000 0.988 213 V HN 1.172 nan 8.190 nan 0.000 0.432 214 H N 2.268 121.287 119.070 -0.085 0.000 3.037 214 H HA 0.833 5.390 4.556 0.002 0.000 0.355 214 H C -0.355 174.896 175.328 -0.128 0.000 1.263 214 H CA -0.378 55.618 56.048 -0.087 0.000 1.129 214 H CB 1.444 31.173 29.762 -0.054 0.000 1.861 214 H HN 0.750 nan 8.280 nan 0.000 0.546 215 C N 0.115 119.385 119.300 -0.049 0.000 4.337 215 C HA 0.625 5.086 4.460 0.001 0.000 0.261 215 C C 1.880 176.936 174.990 0.110 0.000 4.123 215 C CA 0.165 59.109 59.018 -0.124 0.000 1.751 215 C CB 0.912 28.483 27.740 -0.282 0.000 4.928 215 C HN 0.826 nan 8.230 nan 0.000 0.515 216 S N 0.114 115.845 115.700 0.052 0.000 2.387 216 S HA 0.189 4.660 4.470 0.001 0.000 0.221 216 S C 1.835 176.587 174.600 0.254 0.000 1.041 216 S CA 1.346 59.649 58.200 0.172 0.000 0.959 216 S CB -0.614 62.716 63.200 0.216 0.000 0.843 216 S HN 0.993 nan 8.310 nan 0.000 0.488 217 A N -0.315 122.601 122.820 0.160 0.000 2.095 217 A HA 0.512 4.833 4.320 0.001 0.000 0.212 217 A C 1.558 179.166 177.584 0.041 0.000 1.162 217 A CA 0.910 53.040 52.037 0.154 0.000 0.753 217 A CB -0.746 18.190 19.000 -0.107 0.000 0.840 217 A HN 1.311 nan 8.150 nan 0.000 0.468 218 G N -0.186 108.604 108.800 -0.016 0.000 2.182 218 G HA2 -0.270 3.691 3.960 0.001 0.000 0.248 218 G HA3 -0.270 3.691 3.960 0.001 0.000 0.248 218 G C 0.611 175.470 174.900 -0.068 0.000 1.042 218 G CA 0.839 45.921 45.100 -0.030 0.000 0.775 218 G HN 1.338 nan 8.290 nan 0.000 0.501 219 I N -5.105 115.395 120.570 -0.116 0.000 4.738 219 I HA 0.425 4.596 4.170 0.001 0.000 0.315 219 I C 1.910 177.941 176.117 -0.142 0.000 1.214 219 I CA 0.777 62.014 61.300 -0.105 0.000 1.337 219 I CB -0.408 37.540 38.000 -0.086 0.000 1.433 219 I HN 0.066 nan 8.210 nan 0.000 0.472 220 G N 1.957 110.609 108.800 -0.246 0.000 2.607 220 G HA2 -0.036 3.925 3.960 0.001 0.000 0.215 220 G HA3 -0.036 3.925 3.960 0.001 0.000 0.215 220 G C 1.636 176.349 174.900 -0.311 0.000 1.275 220 G CA 0.642 45.566 45.100 -0.293 0.000 0.842 220 G HN 0.209 nan 8.290 nan 0.000 0.555 221 R N 0.335 120.515 120.500 -0.533 0.000 2.075 221 R HA 0.022 4.362 4.340 0.001 0.000 0.232 221 R C 3.033 179.018 176.300 -0.525 0.000 1.126 221 R CA 1.333 56.888 56.100 -0.909 0.000 0.963 221 R CB -0.356 29.025 30.300 -1.531 0.000 0.858 221 R HN 0.288 nan 8.270 nan 0.000 0.435 222 S N 0.088 115.582 115.700 -0.344 0.000 2.368 222 S HA -0.119 4.352 4.470 0.001 0.000 0.225 222 S C 2.041 176.623 174.600 -0.030 0.000 1.030 222 S CA 1.387 59.495 58.200 -0.154 0.000 0.999 222 S CB -0.483 62.640 63.200 -0.129 0.000 0.844 222 S HN 0.629 nan 8.310 nan 0.000 0.459 223 G N 1.272 110.037 108.800 -0.059 0.000 2.421 223 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 223 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 223 G C 1.471 176.396 174.900 0.041 0.000 1.171 223 G CA 1.532 46.627 45.100 -0.010 0.000 0.775 223 G HN 0.490 nan 8.290 nan 0.000 0.543 224 T N 0.755 115.352 114.554 0.073 0.000 2.684 224 T HA -0.151 4.200 4.350 0.001 0.000 0.267 224 T C 1.933 176.793 174.700 0.267 0.000 1.036 224 T CA 1.241 63.440 62.100 0.165 0.000 1.148 224 T CB -0.318 68.722 68.868 0.287 0.000 0.863 224 T HN 0.245 nan 8.240 nan 0.000 0.436 225 F N 1.350 121.454 119.950 0.257 0.000 2.069 225 F HA -0.182 4.346 4.527 0.001 0.000 0.298 225 F C 2.470 178.348 175.800 0.130 0.000 1.113 225 F CA 0.981 59.224 58.000 0.405 0.000 1.214 225 F CB -0.663 38.505 39.000 0.280 0.000 0.978 225 F HN 0.169 nan 8.300 nan 0.000 0.474 226 C N -0.046 119.263 119.300 0.015 0.000 2.446 226 C HA -0.091 4.370 4.460 0.001 0.000 0.277 226 C C 2.629 177.451 174.990 -0.280 0.000 1.275 226 C CA 0.667 59.419 59.018 -0.445 0.000 1.727 226 C CB -1.418 25.880 27.740 -0.737 0.000 2.010 226 C HN 0.639 nan 8.230 nan 0.000 0.486 227 L N 2.230 123.389 121.223 -0.105 0.000 1.989 227 L HA -0.090 4.251 4.340 0.001 0.000 0.211 227 L C 2.617 179.463 176.870 -0.040 0.000 1.071 227 L CA 2.487 57.302 54.840 -0.042 0.000 0.749 227 L CB -1.035 41.030 42.059 0.011 0.000 0.890 227 L HN 0.274 nan 8.230 nan 0.000 0.431 228 A N -0.809 121.996 122.820 -0.024 0.000 1.883 228 A HA -0.312 4.009 4.320 0.001 0.000 0.217 228 A C 2.109 179.674 177.584 -0.032 0.000 1.186 228 A CA 2.080 54.115 52.037 -0.003 0.000 0.624 228 A CB -1.155 17.923 19.000 0.130 0.000 0.822 228 A HN 0.613 nan 8.150 nan 0.000 0.444 229 D N -1.275 119.050 120.400 -0.124 0.000 2.097 229 D HA -0.114 4.527 4.640 0.001 0.000 0.195 229 D C 1.986 178.275 176.300 -0.019 0.000 0.989 229 D CA 2.023 55.935 54.000 -0.146 0.000 0.827 229 D CB -0.238 40.425 40.800 -0.227 0.000 0.966 229 D HN 0.342 nan 8.370 nan 0.000 0.456 230 T N -0.916 113.661 114.554 0.037 0.000 2.708 230 T HA -0.166 4.185 4.350 0.001 0.000 0.266 230 T C 2.204 176.925 174.700 0.035 0.000 1.037 230 T CA 1.277 63.426 62.100 0.083 0.000 1.146 230 T CB -0.656 68.282 68.868 0.117 0.000 0.865 230 T HN 0.296 nan 8.240 nan 0.000 0.435 231 C N 0.925 120.232 119.300 0.011 0.000 2.413 231 C HA 0.021 4.482 4.460 0.001 0.000 0.276 231 C C 2.696 177.695 174.990 0.015 0.000 1.248 231 C CA 0.468 59.486 59.018 0.001 0.000 1.742 231 C CB -1.375 26.345 27.740 -0.033 0.000 2.017 231 C HN 0.521 nan 8.230 nan 0.000 0.481 232 L N -0.155 121.082 121.223 0.024 0.000 2.093 232 L HA -0.128 4.213 4.340 0.001 0.000 0.208 232 L C 2.505 179.408 176.870 0.056 0.000 1.085 232 L CA 0.878 55.755 54.840 0.062 0.000 0.755 232 L CB -0.618 41.496 42.059 0.091 0.000 0.904 232 L HN 0.306 nan 8.230 nan 0.000 0.435 233 L N -0.283 120.954 121.223 0.024 0.000 2.056 233 L HA -0.177 4.163 4.340 0.001 0.000 0.207 233 L C 2.287 179.172 176.870 0.024 0.000 1.078 233 L CA 1.623 56.473 54.840 0.017 0.000 0.749 233 L CB -0.361 41.697 42.059 -0.002 0.000 0.901 233 L HN 0.097 nan 8.230 nan 0.000 0.433 234 L N -0.804 120.434 121.223 0.025 0.000 2.017 234 L HA -0.251 4.090 4.340 0.001 0.000 0.208 234 L C 2.633 179.518 176.870 0.025 0.000 1.073 234 L CA 2.012 56.866 54.840 0.024 0.000 0.745 234 L CB -0.512 41.561 42.059 0.025 0.000 0.894 234 L HN 0.468 nan 8.230 nan 0.000 0.432 235 M N -2.350 117.268 119.600 0.031 0.000 2.476 235 M HA -0.100 4.381 4.480 0.001 0.000 0.262 235 M C 1.430 177.751 176.300 0.035 0.000 1.079 235 M CA 1.544 56.863 55.300 0.032 0.000 1.104 235 M CB -0.442 32.181 32.600 0.037 0.000 1.409 235 M HN 0.002 nan 8.290 nan 0.000 0.467 236 D N 1.594 122.020 120.400 0.043 0.000 2.149 236 D HA -0.062 4.579 4.640 0.001 0.000 0.201 236 D C 1.801 178.114 176.300 0.022 0.000 0.972 236 D CA 1.164 55.190 54.000 0.042 0.000 0.835 236 D CB 0.036 40.871 40.800 0.058 0.000 0.966 236 D HN 0.416 nan 8.370 nan 0.000 0.476 237 K N -0.303 120.108 120.400 0.018 0.000 2.113 237 K HA -0.081 4.240 4.320 0.001 0.000 0.208 237 K C 1.660 178.265 176.600 0.008 0.000 1.047 237 K CA 0.946 57.240 56.287 0.010 0.000 0.928 237 K CB 0.122 32.628 32.500 0.009 0.000 0.716 237 K HN 0.023 nan 8.250 nan 0.000 0.446 238 R N -0.075 120.431 120.500 0.010 0.000 2.600 238 R HA 0.077 4.417 4.340 0.001 0.000 0.392 238 R C -0.624 175.680 176.300 0.007 0.000 1.032 238 R CA -0.072 56.032 56.100 0.007 0.000 1.139 238 R CB 0.760 31.065 30.300 0.008 0.000 1.400 238 R HN -0.056 nan 8.270 nan 0.000 0.566 239 K N 1.432 121.837 120.400 0.008 0.000 3.071 239 K HA -0.202 4.119 4.320 0.001 0.000 0.262 239 K C -0.676 175.929 176.600 0.009 0.000 0.977 239 K CA 0.987 57.278 56.287 0.006 0.000 0.721 239 K CB -1.213 31.284 32.500 -0.004 0.000 1.293 239 K HN 0.263 nan 8.250 nan 0.000 0.475 240 D N 0.063 120.472 120.400 0.014 0.000 2.441 240 D HA 0.184 4.825 4.640 0.001 0.000 0.287 240 D C -1.317 174.994 176.300 0.019 0.000 1.198 240 D CA -2.042 51.967 54.000 0.014 0.000 0.894 240 D CB 1.020 41.828 40.800 0.013 0.000 1.070 240 D HN -0.049 nan 8.370 nan 0.000 0.499 241 P HA -0.178 nan 4.420 nan 0.000 0.218 241 P C 1.272 178.585 177.300 0.022 0.000 1.146 241 P CA 0.876 63.990 63.100 0.024 0.000 0.813 241 P CB 0.160 31.877 31.700 0.028 0.000 0.778 242 S N -0.134 115.579 115.700 0.023 0.000 2.481 242 S HA -0.073 4.398 4.470 0.001 0.000 0.231 242 S C 2.022 176.636 174.600 0.024 0.000 0.996 242 S CA 1.135 59.351 58.200 0.026 0.000 0.942 242 S CB -1.313 61.902 63.200 0.026 0.000 0.768 242 S HN 0.314 nan 8.310 nan 0.000 0.520 243 S N 0.640 116.352 115.700 0.020 0.000 2.496 243 S HA 0.173 4.644 4.470 0.001 0.000 0.224 243 S C 0.544 175.155 174.600 0.019 0.000 0.996 243 S CA -0.122 58.090 58.200 0.020 0.000 0.927 243 S CB -0.593 62.617 63.200 0.018 0.000 0.774 243 S HN 0.306 nan 8.310 nan 0.000 0.524 244 V N 3.352 123.275 119.914 0.014 0.000 2.455 244 V HA 0.295 4.415 4.120 0.001 0.000 0.273 244 V C -0.149 175.944 176.094 -0.002 0.000 1.045 244 V CA -0.450 61.854 62.300 0.006 0.000 0.976 244 V CB 0.940 32.762 31.823 -0.003 0.000 0.993 244 V HN 0.341 nan 8.190 nan 0.000 0.475 245 D N 4.770 125.174 120.400 0.006 0.000 2.443 245 D HA 0.319 4.960 4.640 0.001 0.000 0.221 245 D C 1.044 177.339 176.300 -0.009 0.000 1.097 245 D CA -0.276 53.730 54.000 0.011 0.000 0.865 245 D CB 1.176 41.996 40.800 0.033 0.000 1.034 245 D HN 0.435 nan 8.370 nan 0.000 0.511 246 I N 2.953 123.474 120.570 -0.081 0.000 2.208 246 I HA -0.300 3.870 4.170 0.001 0.000 0.245 246 I C 2.293 178.411 176.117 0.002 0.000 1.097 246 I CA 0.978 62.202 61.300 -0.126 0.000 1.363 246 I CB -0.012 37.720 38.000 -0.445 0.000 1.051 246 I HN 0.292 nan 8.210 nan 0.000 0.413 247 K N 0.620 121.065 120.400 0.075 0.000 2.057 247 K HA -0.202 4.118 4.320 0.001 0.000 0.207 247 K C 2.181 178.842 176.600 0.101 0.000 1.049 247 K CA 1.211 57.580 56.287 0.138 0.000 0.931 247 K CB -0.166 32.435 32.500 0.168 0.000 0.714 247 K HN 0.042 nan 8.250 nan 0.000 0.440 248 K N 0.994 121.440 120.400 0.077 0.000 2.057 248 K HA -0.081 4.240 4.320 0.001 0.000 0.207 248 K C 1.941 178.590 176.600 0.082 0.000 1.049 248 K CA 0.841 57.171 56.287 0.072 0.000 0.931 248 K CB -0.345 32.190 32.500 0.058 0.000 0.714 248 K HN -0.089 nan 8.250 nan 0.000 0.440 249 V N 0.792 120.748 119.914 0.070 0.000 2.358 249 V HA -0.205 3.916 4.120 0.001 0.000 0.246 249 V C 2.127 178.284 176.094 0.105 0.000 1.047 249 V CA 1.478 63.827 62.300 0.081 0.000 1.035 249 V CB -0.462 31.391 31.823 0.051 0.000 0.658 249 V HN 0.254 nan 8.190 nan 0.000 0.452 250 L N -0.258 121.026 121.223 0.101 0.000 2.046 250 L HA -0.134 4.207 4.340 0.001 0.000 0.208 250 L C 2.175 179.129 176.870 0.140 0.000 1.077 250 L CA 1.845 56.758 54.840 0.123 0.000 0.747 250 L CB -0.642 41.500 42.059 0.140 0.000 0.896 250 L HN 0.203 nan 8.230 nan 0.000 0.432 251 L N -0.662 120.637 121.223 0.126 0.000 2.083 251 L HA -0.200 4.140 4.340 0.001 0.000 0.209 251 L C 2.570 179.527 176.870 0.144 0.000 1.083 251 L CA 1.408 56.319 54.840 0.119 0.000 0.752 251 L CB -0.519 41.595 42.059 0.091 0.000 0.899 251 L HN 0.346 nan 8.230 nan 0.000 0.433 252 E N 0.527 120.824 120.200 0.161 0.000 2.077 252 E HA -0.229 4.121 4.350 0.001 0.000 0.193 252 E C 2.227 179.035 176.600 0.347 0.000 0.989 252 E CA 1.589 58.120 56.400 0.218 0.000 0.800 252 E CB -0.143 29.681 29.700 0.208 0.000 0.746 252 E HN 0.316 nan 8.360 nan 0.000 0.452 253 M N -0.338 119.450 119.600 0.313 0.000 2.159 253 M HA -0.096 4.385 4.480 0.001 0.000 0.263 253 M C 2.230 178.770 176.300 0.400 0.000 1.063 253 M CA 1.387 56.917 55.300 0.382 0.000 1.110 253 M CB -0.213 32.514 32.600 0.212 0.000 1.374 253 M HN -0.001 nan 8.290 nan 0.000 0.411 254 R N 0.369 121.037 120.500 0.281 0.000 2.357 254 R HA -0.074 4.267 4.340 0.001 0.000 0.202 254 R C 1.645 178.163 176.300 0.363 0.000 1.047 254 R CA 0.685 56.955 56.100 0.283 0.000 1.034 254 R CB -0.076 30.343 30.300 0.200 0.000 0.875 254 R HN 0.406 nan 8.270 nan 0.000 0.473 255 K N -0.794 119.761 120.400 0.259 0.000 2.366 255 K HA -0.031 4.290 4.320 0.001 0.000 0.198 255 K C 0.839 177.505 176.600 0.110 0.000 1.044 255 K CA 0.883 57.258 56.287 0.147 0.000 0.973 255 K CB 0.242 32.614 32.500 -0.214 0.000 0.767 255 K HN 0.128 nan 8.250 nan 0.000 0.475 256 F N 0.106 120.341 119.950 0.475 0.000 2.678 256 F HA 0.225 4.752 4.527 0.001 0.000 0.291 256 F C 0.725 176.680 175.800 0.258 0.000 1.123 256 F CA -0.231 57.980 58.000 0.353 0.000 1.395 256 F CB 0.595 39.714 39.000 0.198 0.000 1.121 256 F HN -0.222 nan 8.300 nan 0.000 0.592 257 R N 0.995 121.696 120.500 0.335 0.000 2.561 257 R HA 0.384 4.725 4.340 0.001 0.000 0.266 257 R C -0.811 175.453 176.300 -0.061 0.000 1.091 257 R CA -0.703 55.336 56.100 -0.102 0.000 0.927 257 R CB 1.424 31.703 30.300 -0.035 0.000 1.240 257 R HN 0.108 nan 8.270 nan 0.000 0.449 258 M N 1.921 121.305 119.600 -0.361 0.000 2.226 258 M HA 0.384 4.865 4.480 0.001 0.000 0.324 258 M C 0.946 177.238 176.300 -0.013 0.000 1.112 258 M CA 1.197 56.459 55.300 -0.064 0.000 1.176 258 M CB 0.693 33.229 32.600 -0.107 0.000 1.430 258 M HN 0.801 nan 8.290 nan 0.000 0.462 259 G N 1.902 110.733 108.800 0.051 0.000 2.187 259 G HA2 -0.231 3.730 3.960 0.001 0.000 0.261 259 G HA3 -0.231 3.730 3.960 0.001 0.000 0.261 259 G C -0.044 174.890 174.900 0.056 0.000 1.000 259 G CA 0.262 45.394 45.100 0.052 0.000 0.718 259 G HN 0.776 nan 8.290 nan 0.000 0.519 260 L N 0.809 122.073 121.223 0.069 0.000 2.562 260 L HA 0.269 4.610 4.340 0.001 0.000 0.271 260 L C 0.935 177.870 176.870 0.108 0.000 1.167 260 L CA -0.081 54.797 54.840 0.063 0.000 0.917 260 L CB 0.019 42.127 42.059 0.081 0.000 1.187 260 L HN 0.286 nan 8.230 nan 0.000 0.482 261 I N 3.257 123.867 120.570 0.066 0.000 7.624 261 I HA -0.197 3.974 4.170 0.001 0.000 0.126 261 I C 0.609 176.814 176.117 0.146 0.000 1.843 261 I CA 0.189 61.545 61.300 0.093 0.000 2.037 261 I CB -0.528 37.587 38.000 0.191 0.000 3.685 261 I HN 0.847 nan 8.210 nan 0.000 0.169 262 Q N 2.626 122.427 119.800 0.001 0.000 2.384 262 Q HA 0.149 4.490 4.340 0.001 0.000 0.207 262 Q C 0.955 176.971 176.000 0.025 0.000 0.904 262 Q CA 1.191 57.020 55.803 0.043 0.000 0.933 262 Q CB 1.101 29.727 28.738 -0.187 0.000 1.077 262 Q HN 0.890 nan 8.270 nan 0.000 0.522 263 T N -5.483 108.902 114.554 -0.282 0.000 2.883 263 T HA 0.635 4.986 4.350 0.001 0.000 0.301 263 T C 0.730 174.895 174.700 -0.893 0.000 1.158 263 T CA -0.200 61.624 62.100 -0.460 0.000 1.007 263 T CB 1.547 70.346 68.868 -0.115 0.000 1.186 263 T HN -0.111 nan 8.240 nan 0.000 0.499 264 A N 0.620 122.982 122.820 -0.764 0.000 1.972 264 A HA -0.029 4.292 4.320 0.001 0.000 0.219 264 A C 1.851 179.294 177.584 -0.236 0.000 1.169 264 A CA 2.185 53.985 52.037 -0.395 0.000 0.635 264 A CB -1.185 17.819 19.000 0.006 0.000 0.810 264 A HN 0.955 nan 8.150 nan 0.000 0.446 265 D N -1.000 119.273 120.400 -0.212 0.000 2.224 265 D HA -0.093 4.548 4.640 0.001 0.000 0.205 265 D C 2.128 178.342 176.300 -0.144 0.000 0.965 265 D CA 1.058 54.939 54.000 -0.199 0.000 0.852 265 D CB -0.105 40.620 40.800 -0.124 0.000 0.947 265 D HN 0.579 nan 8.370 nan 0.000 0.494 266 Q N -0.603 119.124 119.800 -0.122 0.000 2.119 266 Q HA -0.091 4.250 4.340 0.001 0.000 0.201 266 Q C 2.000 178.013 176.000 0.022 0.000 0.972 266 Q CA 0.580 56.371 55.803 -0.019 0.000 0.847 266 Q CB -0.007 28.715 28.738 -0.025 0.000 0.903 266 Q HN 0.292 nan 8.270 nan 0.000 0.433 267 L N 1.011 122.216 121.223 -0.030 0.000 1.994 267 L HA -0.186 4.155 4.340 0.001 0.000 0.208 267 L C 2.388 179.277 176.870 0.032 0.000 1.071 267 L CA 1.823 56.737 54.840 0.123 0.000 0.745 267 L CB -0.448 41.772 42.059 0.269 0.000 0.892 267 L HN 0.035 nan 8.230 nan 0.000 0.431 268 R N -1.434 118.816 120.500 -0.416 0.000 2.091 268 R HA -0.261 4.079 4.340 0.001 0.000 0.238 268 R C 2.382 178.511 176.300 -0.286 0.000 1.136 268 R CA 2.094 57.611 56.100 -0.971 0.000 0.959 268 R CB -0.659 28.752 30.300 -1.483 0.000 0.856 268 R HN 0.440 nan 8.270 nan 0.000 0.437 269 F N 1.142 120.925 119.950 -0.278 0.000 2.171 269 F HA -0.146 4.382 4.527 0.001 0.000 0.300 269 F C 2.206 177.881 175.800 -0.209 0.000 1.090 269 F CA 1.741 59.599 58.000 -0.237 0.000 1.293 269 F CB -0.231 38.605 39.000 -0.273 0.000 1.013 269 F HN -0.015 nan 8.300 nan 0.000 0.486 270 S N -0.488 115.168 115.700 -0.074 0.000 2.370 270 S HA -0.233 4.237 4.470 0.001 0.000 0.226 270 S C 1.768 176.292 174.600 -0.126 0.000 1.033 270 S CA 1.545 59.676 58.200 -0.114 0.000 1.011 270 S CB -0.713 62.515 63.200 0.047 0.000 0.852 270 S HN 0.471 nan 8.310 nan 0.000 0.457 271 Y N 1.741 121.961 120.300 -0.134 0.000 2.145 271 Y HA -0.059 4.491 4.550 0.001 0.000 0.286 271 Y C 2.172 177.887 175.900 -0.308 0.000 1.145 271 Y CA 0.870 58.929 58.100 -0.068 0.000 1.148 271 Y CB -0.614 37.994 38.460 0.246 0.000 0.981 271 Y HN 0.157 nan 8.280 nan 0.000 0.507 272 L N -1.048 119.983 121.223 -0.321 0.000 2.042 272 L HA -0.301 4.040 4.340 0.001 0.000 0.210 272 L C 2.643 179.209 176.870 -0.508 0.000 1.076 272 L CA 1.275 55.796 54.840 -0.532 0.000 0.749 272 L CB -0.904 40.796 42.059 -0.599 0.000 0.893 272 L HN 0.244 nan 8.230 nan 0.000 0.432 273 A N -0.475 121.950 122.820 -0.657 0.000 1.873 273 A HA -0.133 4.188 4.320 0.001 0.000 0.215 273 A C 2.314 179.758 177.584 -0.232 0.000 1.186 273 A CA 1.713 53.448 52.037 -0.504 0.000 0.616 273 A CB -0.771 17.857 19.000 -0.619 0.000 0.823 273 A HN 0.191 nan 8.150 nan 0.000 0.442 274 V N 0.276 120.075 119.914 -0.191 0.000 2.295 274 V HA -0.261 3.859 4.120 0.001 0.000 0.246 274 V C 2.431 178.491 176.094 -0.057 0.000 1.049 274 V CA 2.021 64.268 62.300 -0.089 0.000 1.024 274 V CB -0.718 31.039 31.823 -0.110 0.000 0.648 274 V HN 0.565 nan 8.190 nan 0.000 0.447 275 I N 0.185 120.693 120.570 -0.103 0.000 2.226 275 I HA -0.245 3.925 4.170 0.001 0.000 0.245 275 I C 2.629 178.728 176.117 -0.029 0.000 1.100 275 I CA 1.913 63.170 61.300 -0.071 0.000 1.374 275 I CB -0.333 37.584 38.000 -0.140 0.000 1.057 275 I HN 0.367 nan 8.210 nan 0.000 0.413 276 E N 1.478 121.639 120.200 -0.065 0.000 2.072 276 E HA -0.138 4.213 4.350 0.001 0.000 0.191 276 E C 2.167 178.890 176.600 0.204 0.000 0.985 276 E CA 1.600 58.023 56.400 0.038 0.000 0.801 276 E CB -0.546 29.125 29.700 -0.047 0.000 0.750 276 E HN 0.365 nan 8.360 nan 0.000 0.452 277 G N 0.283 109.152 108.800 0.115 0.000 2.432 277 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 277 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 277 G C 1.692 176.805 174.900 0.355 0.000 1.135 277 G CA 0.938 46.207 45.100 0.282 0.000 0.767 277 G HN 0.450 nan 8.290 nan 0.000 0.550 278 A N 0.995 123.937 122.820 0.203 0.000 1.986 278 A HA -0.085 4.236 4.320 0.001 0.000 0.220 278 A C 2.284 179.961 177.584 0.156 0.000 1.171 278 A CA 2.031 54.164 52.037 0.159 0.000 0.640 278 A CB -0.355 18.696 19.000 0.084 0.000 0.811 278 A HN 0.432 nan 8.150 nan 0.000 0.451 279 K N -1.539 118.963 120.400 0.170 0.000 2.063 279 K HA -0.156 4.165 4.320 0.001 0.000 0.208 279 K C 1.772 178.420 176.600 0.080 0.000 1.048 279 K CA 1.682 58.030 56.287 0.101 0.000 0.928 279 K CB -0.374 32.180 32.500 0.090 0.000 0.713 279 K HN 0.559 nan 8.250 nan 0.000 0.442 280 F N 1.845 121.806 119.950 0.017 0.000 2.075 280 F HA -0.215 4.313 4.527 0.001 0.000 0.297 280 F C 1.927 177.752 175.800 0.042 0.000 1.113 280 F CA 1.178 59.148 58.000 -0.049 0.000 1.218 280 F CB -0.016 38.940 39.000 -0.074 0.000 0.984 280 F HN -0.137 nan 8.300 nan 0.000 0.472 281 I N 0.501 121.183 120.570 0.187 0.000 2.194 281 I HA -0.304 3.866 4.170 0.001 0.000 0.246 281 I C 1.934 178.013 176.117 -0.062 0.000 1.093 281 I CA 1.417 62.763 61.300 0.076 0.000 1.355 281 I CB -1.290 36.809 38.000 0.167 0.000 1.046 281 I HN 0.284 nan 8.210 nan 0.000 0.413 282 M N -0.030 119.547 119.600 -0.039 0.000 2.633 282 M HA 0.172 4.653 4.480 0.001 0.000 0.226 282 M C 1.475 177.713 176.300 -0.103 0.000 1.137 282 M CA 0.573 55.840 55.300 -0.055 0.000 1.020 282 M CB -1.041 31.549 32.600 -0.017 0.000 1.675 282 M HN 0.478 nan 8.290 nan 0.000 0.500 283 G N 0.289 108.975 108.800 -0.190 0.000 2.211 283 G HA2 -0.189 3.772 3.960 0.001 0.000 0.201 283 G HA3 -0.189 3.772 3.960 0.001 0.000 0.201 283 G C 0.057 174.837 174.900 -0.200 0.000 0.997 283 G CA -0.024 44.957 45.100 -0.198 0.000 0.652 283 G HN 0.444 nan 8.290 nan 0.000 0.500 284 D N 1.295 121.581 120.400 -0.190 0.000 2.563 284 D HA 0.602 5.243 4.640 0.001 0.000 0.222 284 D C 1.568 177.759 176.300 -0.182 0.000 1.145 284 D CA 0.410 54.319 54.000 -0.152 0.000 1.001 284 D CB 0.288 41.025 40.800 -0.106 0.000 1.049 284 D HN 0.032 nan 8.370 nan 0.000 0.515 285 S N 0.734 116.316 115.700 -0.196 0.000 2.383 285 S HA -0.196 4.274 4.470 0.001 0.000 0.229 285 S C 2.039 176.614 174.600 -0.041 0.000 1.030 285 S CA 1.377 59.514 58.200 -0.105 0.000 1.002 285 S CB -0.097 63.053 63.200 -0.084 0.000 0.829 285 S HN 0.678 nan 8.310 nan 0.000 0.467 286 S N 0.996 116.636 115.700 -0.100 0.000 2.440 286 S HA -0.057 4.414 4.470 0.001 0.000 0.238 286 S C 1.756 176.214 174.600 -0.238 0.000 1.010 286 S CA 1.007 59.131 58.200 -0.127 0.000 0.972 286 S CB -0.662 62.477 63.200 -0.101 0.000 0.774 286 S HN 0.288 nan 8.310 nan 0.000 0.501 287 V N 1.381 121.095 119.914 -0.334 0.000 2.594 287 V HA -0.194 3.926 4.120 0.001 0.000 0.253 287 V C 2.730 178.136 176.094 -1.146 0.000 1.069 287 V CA 2.283 64.196 62.300 -0.646 0.000 1.082 287 V CB -0.744 30.692 31.823 -0.645 0.000 0.680 287 V HN 0.669 nan 8.190 nan 0.000 0.469 288 Q N -0.482 118.783 119.800 -0.893 0.000 2.084 288 Q HA -0.276 4.065 4.340 0.001 0.000 0.202 288 Q C 2.001 177.790 176.000 -0.351 0.000 0.978 288 Q CA 2.299 57.624 55.803 -0.796 0.000 0.844 288 Q CB -0.134 28.306 28.738 -0.497 0.000 0.898 288 Q HN 0.864 nan 8.270 nan 0.000 0.426 289 D N -0.345 119.909 120.400 -0.242 0.000 2.117 289 D HA -0.201 4.439 4.640 0.001 0.000 0.197 289 D C 1.779 178.022 176.300 -0.094 0.000 0.987 289 D CA 1.518 55.453 54.000 -0.108 0.000 0.829 289 D CB 0.059 40.811 40.800 -0.080 0.000 0.961 289 D HN 0.257 nan 8.370 nan 0.000 0.460 290 Q N -0.870 118.819 119.800 -0.184 0.000 2.096 290 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 290 Q C 1.981 177.992 176.000 0.018 0.000 0.982 290 Q CA 1.382 57.118 55.803 -0.113 0.000 0.850 290 Q CB -0.212 28.421 28.738 -0.174 0.000 0.901 290 Q HN 0.501 nan 8.270 nan 0.000 0.422 291 W N 1.252 122.509 121.300 -0.072 0.000 2.355 291 W HA -0.124 4.536 4.660 0.001 0.000 0.309 291 W C 2.126 178.619 176.519 -0.042 0.000 1.206 291 W CA 0.764 58.064 57.345 -0.075 0.000 1.284 291 W CB -0.972 28.422 29.460 -0.111 0.000 1.145 291 W HN 0.191 nan 8.180 nan 0.000 0.502 292 K N 0.528 121.059 120.400 0.219 0.000 2.044 292 K HA -0.260 4.061 4.320 0.001 0.000 0.210 292 K C 1.900 178.571 176.600 0.118 0.000 1.049 292 K CA 2.084 58.474 56.287 0.172 0.000 0.927 292 K CB -0.136 32.440 32.500 0.127 0.000 0.713 292 K HN -0.158 nan 8.250 nan 0.000 0.443 293 E N 0.913 121.157 120.200 0.074 0.000 2.012 293 E HA -0.149 4.201 4.350 0.001 0.000 0.197 293 E C 1.956 178.526 176.600 -0.050 0.000 1.007 293 E CA 1.493 57.925 56.400 0.054 0.000 0.816 293 E CB -0.299 29.427 29.700 0.043 0.000 0.762 293 E HN 0.319 nan 8.360 nan 0.000 0.451 294 L N 0.668 121.830 121.223 -0.102 0.000 2.187 294 L HA -0.175 4.166 4.340 0.001 0.000 0.213 294 L C 2.381 178.909 176.870 -0.570 0.000 1.100 294 L CA 1.367 56.017 54.840 -0.317 0.000 0.765 294 L CB -0.693 41.310 42.059 -0.094 0.000 0.904 294 L HN 0.185 nan 8.230 nan 0.000 0.437 295 S N -1.524 114.026 115.700 -0.249 0.000 2.453 295 S HA -0.187 4.283 4.470 0.001 0.000 0.231 295 S C 0.714 175.253 174.600 -0.101 0.000 1.005 295 S CA 0.406 58.492 58.200 -0.191 0.000 0.949 295 S CB -0.533 62.722 63.200 0.091 0.000 0.774 295 S HN 0.654 nan 8.310 nan 0.000 0.510 296 H N 1.456 120.586 119.070 0.099 0.000 2.756 296 H HA -0.144 4.413 4.556 0.001 0.000 0.315 296 H C 0.990 176.411 175.328 0.155 0.000 1.210 296 H CA 0.638 56.742 56.048 0.093 0.000 1.150 296 H CB -1.946 27.841 29.762 0.043 0.000 1.463 296 H HN 0.874 nan 8.280 nan 0.000 0.427 297 E N -0.213 120.175 120.200 0.313 0.000 2.268 297 E HA -0.089 4.262 4.350 0.001 0.000 0.195 297 E C 0.341 176.998 176.600 0.094 0.000 0.995 297 E CA 0.953 57.510 56.400 0.263 0.000 0.836 297 E CB 0.360 30.221 29.700 0.268 0.000 0.763 297 E HN 0.465 nan 8.360 nan 0.000 0.491 298 D N 0.295 120.758 120.400 0.105 0.000 2.388 298 D HA 0.542 5.183 4.640 0.001 0.000 0.254 298 D C 0.300 176.626 176.300 0.044 0.000 1.111 298 D CA 0.442 54.472 54.000 0.050 0.000 0.993 298 D CB 1.678 42.511 40.800 0.054 0.000 1.118 298 D HN 0.210 nan 8.370 nan 0.000 0.502 299 L N 0.000 121.234 121.223 0.018 0.000 2.949 299 L HA 0.000 4.341 4.340 0.001 0.000 0.249 299 L CA 0.000 nan 54.840 nan 0.000 0.813 299 L CB 0.000 nan 42.059 nan 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502