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 2zmm_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 0.000 176.677 176.600 0.128 0.000 1.382 2 E CA 0.000 56.448 56.400 0.080 0.000 0.976 2 E CB 0.000 29.739 29.700 0.064 0.000 0.812 3 M N 2.058 121.740 119.600 0.137 0.000 2.106 3 M HA -0.120 4.360 4.480 0.001 0.000 0.259 3 M C 1.564 178.060 176.300 0.328 0.000 1.068 3 M CA 2.042 57.489 55.300 0.243 0.000 1.100 3 M CB -0.352 32.307 32.600 0.098 0.000 1.351 3 M HN 0.585 nan 8.290 nan 0.000 0.404 4 E N 0.966 121.284 120.200 0.197 0.000 2.106 4 E HA -0.144 4.207 4.350 0.001 0.000 0.192 4 E C 1.952 178.679 176.600 0.213 0.000 0.984 4 E CA 1.271 57.780 56.400 0.183 0.000 0.806 4 E CB 0.122 29.876 29.700 0.090 0.000 0.750 4 E HN 0.607 nan 8.360 nan 0.000 0.458 5 K N 0.327 120.821 120.400 0.156 0.000 2.062 5 K HA -0.149 4.172 4.320 0.001 0.000 0.205 5 K C 2.214 178.883 176.600 0.114 0.000 1.051 5 K CA 1.222 57.579 56.287 0.118 0.000 0.941 5 K CB -0.073 32.473 32.500 0.077 0.000 0.719 5 K HN 0.158 nan 8.250 nan 0.000 0.440 6 E N 0.580 120.865 120.200 0.142 0.000 2.077 6 E HA -0.209 4.142 4.350 0.001 0.000 0.193 6 E C 1.861 178.473 176.600 0.019 0.000 0.989 6 E CA 0.917 57.366 56.400 0.083 0.000 0.800 6 E CB -0.089 29.705 29.700 0.156 0.000 0.746 6 E HN 0.224 nan 8.360 nan 0.000 0.452 7 F N 1.934 121.904 119.950 0.033 0.000 2.069 7 F HA -0.194 4.334 4.527 0.001 0.000 0.298 7 F C 2.011 177.820 175.800 0.015 0.000 1.113 7 F CA 2.043 60.054 58.000 0.018 0.000 1.214 7 F CB -0.078 39.046 39.000 0.207 0.000 0.978 7 F HN 0.018 nan 8.300 nan 0.000 0.474 8 E N -0.483 119.868 120.200 0.251 0.000 2.150 8 E HA -0.272 4.079 4.350 0.001 0.000 0.193 8 E C 2.173 178.742 176.600 -0.052 0.000 0.985 8 E CA 1.098 57.575 56.400 0.128 0.000 0.814 8 E CB -0.289 29.517 29.700 0.176 0.000 0.752 8 E HN 0.605 nan 8.360 nan 0.000 0.466 9 Q N 0.678 120.426 119.800 -0.086 0.000 2.079 9 Q HA -0.145 4.196 4.340 0.001 0.000 0.200 9 Q C 2.115 177.958 176.000 -0.263 0.000 0.974 9 Q CA 1.032 56.754 55.803 -0.137 0.000 0.840 9 Q CB 0.082 28.756 28.738 -0.108 0.000 0.898 9 Q HN 0.307 nan 8.270 nan 0.000 0.430 10 I N 0.644 120.941 120.570 -0.454 0.000 2.353 10 I HA -0.202 3.969 4.170 0.001 0.000 0.248 10 I C 1.703 177.420 176.117 -0.666 0.000 1.119 10 I CA 0.901 61.751 61.300 -0.750 0.000 1.417 10 I CB -0.158 36.969 38.000 -1.456 0.000 1.078 10 I HN 0.191 nan 8.210 nan 0.000 0.421 11 D N 1.209 121.323 120.400 -0.477 0.000 2.123 11 D HA -0.176 4.465 4.640 0.001 0.000 0.200 11 D C 2.193 178.423 176.300 -0.117 0.000 0.976 11 D CA 1.072 54.956 54.000 -0.194 0.000 0.831 11 D CB 0.008 40.694 40.800 -0.189 0.000 0.974 11 D HN 0.311 nan 8.370 nan 0.000 0.469 12 K N 0.149 120.476 120.400 -0.121 0.000 2.097 12 K HA -0.083 4.238 4.320 0.001 0.000 0.206 12 K C 1.607 178.159 176.600 -0.080 0.000 1.049 12 K CA 1.692 57.936 56.287 -0.071 0.000 0.933 12 K CB -0.212 32.254 32.500 -0.058 0.000 0.717 12 K HN 0.112 nan 8.250 nan 0.000 0.442 13 S N -0.345 115.279 115.700 -0.127 0.000 2.556 13 S HA 0.208 4.679 4.470 0.001 0.000 0.216 13 S C 1.060 175.592 174.600 -0.114 0.000 0.970 13 S CA -0.029 58.102 58.200 -0.115 0.000 0.912 13 S CB 0.114 63.233 63.200 -0.135 0.000 0.790 13 S HN 0.564 nan 8.310 nan 0.000 0.504 14 G N 2.293 111.024 108.800 -0.116 0.000 2.412 14 G HA2 -0.254 3.707 3.960 0.001 0.000 0.297 14 G HA3 -0.254 3.707 3.960 0.001 0.000 0.297 14 G C 0.259 175.114 174.900 -0.076 0.000 0.965 14 G CA 0.445 45.511 45.100 -0.057 0.000 1.134 14 G HN 1.280 nan 8.290 nan 0.000 0.511 15 S N -2.138 113.436 115.700 -0.209 0.000 2.581 15 S HA 0.287 4.758 4.470 0.001 0.000 0.245 15 S C 1.111 175.594 174.600 -0.195 0.000 1.115 15 S CA -0.076 58.020 58.200 -0.174 0.000 1.093 15 S CB -0.102 62.981 63.200 -0.195 0.000 0.853 15 S HN 0.509 nan 8.310 nan 0.000 0.479 16 W N 1.542 122.794 121.300 -0.079 0.000 2.388 16 W HA 0.073 4.734 4.660 0.001 0.000 0.294 16 W C 2.590 179.125 176.519 0.027 0.000 1.212 16 W CA 0.853 58.163 57.345 -0.059 0.000 1.271 16 W CB -0.211 29.192 29.460 -0.094 0.000 1.126 16 W HN 0.574 nan 8.180 nan 0.000 0.535 17 A N 0.481 123.442 122.820 0.236 0.000 1.877 17 A HA -0.131 4.190 4.320 0.001 0.000 0.216 17 A C 2.057 179.745 177.584 0.173 0.000 1.186 17 A CA 2.438 54.595 52.037 0.200 0.000 0.620 17 A CB -1.287 17.790 19.000 0.127 0.000 0.822 17 A HN 0.200 nan 8.150 nan 0.000 0.443 18 A N -0.143 122.727 122.820 0.082 0.000 1.898 18 A HA -0.022 4.298 4.320 0.001 0.000 0.216 18 A C 2.033 179.637 177.584 0.034 0.000 1.181 18 A CA 1.518 53.575 52.037 0.032 0.000 0.620 18 A CB -0.475 18.511 19.000 -0.023 0.000 0.819 18 A HN 0.408 nan 8.150 nan 0.000 0.442 19 I N -1.415 119.172 120.570 0.029 0.000 2.163 19 I HA -0.238 3.933 4.170 0.001 0.000 0.243 19 I C 2.440 178.650 176.117 0.155 0.000 1.085 19 I CA 1.754 63.079 61.300 0.041 0.000 1.347 19 I CB -1.509 36.465 38.000 -0.044 0.000 1.044 19 I HN 0.570 nan 8.210 nan 0.000 0.408 20 Y N 2.129 122.512 120.300 0.138 0.000 2.181 20 Y HA -0.239 4.312 4.550 0.001 0.000 0.288 20 Y C 2.710 178.677 175.900 0.113 0.000 1.146 20 Y CA 1.632 59.824 58.100 0.154 0.000 1.164 20 Y CB -0.258 38.304 38.460 0.171 0.000 0.982 20 Y HN 0.166 nan 8.280 nan 0.000 0.515 21 Q N 0.431 120.243 119.800 0.020 0.000 2.170 21 Q HA -0.183 4.158 4.340 0.001 0.000 0.203 21 Q C 1.774 177.736 176.000 -0.063 0.000 0.976 21 Q CA 1.627 57.392 55.803 -0.062 0.000 0.858 21 Q CB -0.462 28.300 28.738 0.039 0.000 0.907 21 Q HN 0.601 nan 8.270 nan 0.000 0.433 22 D N 0.406 120.788 120.400 -0.030 0.000 2.123 22 D HA -0.126 4.514 4.640 0.001 0.000 0.196 22 D C 2.038 178.343 176.300 0.009 0.000 0.992 22 D CA 0.816 54.810 54.000 -0.011 0.000 0.833 22 D CB -0.197 40.596 40.800 -0.012 0.000 0.954 22 D HN 0.269 nan 8.370 nan 0.000 0.455 23 I N 0.710 121.253 120.570 -0.044 0.000 2.226 23 I HA -0.241 3.930 4.170 0.001 0.000 0.245 23 I C 2.589 178.650 176.117 -0.094 0.000 1.100 23 I CA 0.963 62.234 61.300 -0.049 0.000 1.374 23 I CB -0.111 37.867 38.000 -0.038 0.000 1.057 23 I HN -0.080 nan 8.210 nan 0.000 0.413 24 R N -0.485 119.886 120.500 -0.215 0.000 2.091 24 R HA -0.224 4.117 4.340 0.001 0.000 0.238 24 R C 2.430 178.702 176.300 -0.046 0.000 1.136 24 R CA 1.448 57.453 56.100 -0.158 0.000 0.959 24 R CB -0.662 29.512 30.300 -0.210 0.000 0.856 24 R HN 0.519 nan 8.270 nan 0.000 0.437 25 H N 1.185 120.200 119.070 -0.093 0.000 2.321 25 H HA -0.090 4.467 4.556 0.001 0.000 0.300 25 H C 1.107 176.403 175.328 -0.054 0.000 1.087 25 H CA 1.624 57.636 56.048 -0.060 0.000 1.319 25 H CB 0.321 30.053 29.762 -0.049 0.000 1.379 25 H HN 0.314 nan 8.280 nan 0.000 0.501 26 E N 0.458 120.686 120.200 0.047 0.000 2.442 26 E HA 0.177 4.527 4.350 0.001 0.000 0.195 26 E C 0.793 177.361 176.600 -0.054 0.000 1.030 26 E CA 0.047 56.449 56.400 0.003 0.000 0.869 26 E CB 0.315 30.054 29.700 0.065 0.000 0.857 26 E HN 0.366 nan 8.360 nan 0.000 0.505 27 A N 1.610 124.400 122.820 -0.049 0.000 2.520 27 A HA 0.093 4.413 4.320 0.001 0.000 0.235 27 A C 0.483 178.010 177.584 -0.095 0.000 1.065 27 A CA -0.169 51.850 52.037 -0.030 0.000 0.764 27 A CB 0.312 19.317 19.000 0.007 0.000 1.002 27 A HN 0.065 nan 8.150 nan 0.000 0.502 28 S N 0.426 116.067 115.700 -0.099 0.000 2.573 28 S HA 0.269 4.740 4.470 0.001 0.000 0.277 28 S C -0.130 174.227 174.600 -0.405 0.000 1.346 28 S CA 0.215 58.217 58.200 -0.331 0.000 1.034 28 S CB 0.480 63.511 63.200 -0.282 0.000 0.879 28 S HN 0.743 nan 8.310 nan 0.000 0.528 29 D N 0.579 120.528 120.400 -0.752 0.000 2.476 29 D HA 0.519 5.160 4.640 0.001 0.000 0.251 29 D C -1.483 174.299 176.300 -0.863 0.000 1.291 29 D CA -0.332 53.334 54.000 -0.556 0.000 0.939 29 D CB 0.296 40.920 40.800 -0.294 0.000 1.221 29 D HN 0.193 nan 8.370 nan 0.000 0.567 30 F N 2.943 122.538 119.950 -0.592 0.000 2.579 30 F HA 0.588 5.115 4.527 0.001 0.000 0.324 30 F C -1.704 174.027 175.800 -0.115 0.000 1.058 30 F CA -2.017 55.696 58.000 -0.479 0.000 0.944 30 F CB 1.405 39.956 39.000 -0.748 0.000 1.245 30 F HN 0.111 nan 8.300 nan 0.000 0.477 31 P HA 0.117 nan 4.420 nan 0.000 0.271 31 P C -0.761 176.709 177.300 0.285 0.000 1.218 31 P CA -0.178 63.041 63.100 0.199 0.000 0.780 31 P CB 0.759 32.542 31.700 0.138 0.000 0.901 32 C N 3.262 122.702 119.300 0.232 0.000 2.808 32 C HA 0.294 4.755 4.460 0.001 0.000 0.261 32 C C 2.015 177.067 174.990 0.103 0.000 1.574 32 C CA -0.441 58.698 59.018 0.201 0.000 1.611 32 C CB -1.244 26.612 27.740 0.194 0.000 2.726 32 C HN 0.652 nan 8.230 nan 0.000 0.528 33 R N 0.525 121.077 120.500 0.086 0.000 2.081 33 R HA -0.089 4.252 4.340 0.001 0.000 0.235 33 R C 1.969 178.263 176.300 -0.011 0.000 1.131 33 R CA 1.380 57.502 56.100 0.037 0.000 0.960 33 R CB -0.218 30.106 30.300 0.041 0.000 0.856 33 R HN 0.482 nan 8.270 nan 0.000 0.436 34 V N 1.166 121.079 119.914 -0.003 0.000 2.343 34 V HA -0.238 3.883 4.120 0.001 0.000 0.247 34 V C 2.451 178.369 176.094 -0.294 0.000 1.051 34 V CA 1.968 64.224 62.300 -0.073 0.000 1.036 34 V CB -0.777 31.067 31.823 0.035 0.000 0.654 34 V HN 0.410 nan 8.190 nan 0.000 0.451 35 A N -0.841 121.825 122.820 -0.256 0.000 2.019 35 A HA -0.158 4.162 4.320 0.001 0.000 0.219 35 A C 2.104 179.503 177.584 -0.309 0.000 1.164 35 A CA 1.398 53.152 52.037 -0.471 0.000 0.644 35 A CB -0.275 18.721 19.000 -0.006 0.000 0.805 35 A HN 0.382 nan 8.150 nan 0.000 0.449 36 K N -0.371 119.936 120.400 -0.156 0.000 2.404 36 K HA 0.284 4.604 4.320 0.001 0.000 0.194 36 K C 0.114 176.657 176.600 -0.095 0.000 1.023 36 K CA -0.096 56.137 56.287 -0.089 0.000 1.094 36 K CB -0.254 32.229 32.500 -0.027 0.000 0.841 36 K HN 0.474 nan 8.250 nan 0.000 0.523 37 L N 2.206 123.347 121.223 -0.137 0.000 2.490 37 L HA -0.002 4.339 4.340 0.001 0.000 0.274 37 L C -1.164 175.650 176.870 -0.094 0.000 1.201 37 L CA -1.125 53.653 54.840 -0.103 0.000 0.869 37 L CB 0.158 42.149 42.059 -0.113 0.000 1.123 37 L HN -0.116 nan 8.230 nan 0.000 0.484 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 1.091 178.367 177.300 -0.039 0.000 1.150 38 P CA 1.390 64.467 63.100 -0.038 0.000 0.843 38 P CB 0.063 31.750 31.700 -0.023 0.000 0.787 39 K N -1.560 118.815 120.400 -0.042 0.000 2.442 39 K HA -0.021 4.299 4.320 0.001 0.000 0.198 39 K C 1.009 177.588 176.600 -0.034 0.000 1.042 39 K CA 1.153 57.424 56.287 -0.027 0.000 0.958 39 K CB -0.496 31.993 32.500 -0.018 0.000 0.766 39 K HN 0.049 nan 8.250 nan 0.000 0.474 40 N N 1.158 119.805 118.700 -0.089 0.000 2.205 40 N HA 0.011 4.752 4.740 0.001 0.000 0.201 40 N C 0.838 176.309 175.510 -0.066 0.000 1.128 40 N CA 0.177 53.155 53.050 -0.120 0.000 0.867 40 N CB 0.604 38.834 38.487 -0.429 0.000 0.996 40 N HN 0.319 nan 8.380 nan 0.000 0.503 41 K N 1.789 122.163 120.400 -0.043 0.000 2.063 41 K HA -0.138 4.183 4.320 0.001 0.000 0.208 41 K C 1.112 177.719 176.600 0.011 0.000 1.048 41 K CA 1.568 57.845 56.287 -0.017 0.000 0.928 41 K CB 0.107 32.600 32.500 -0.013 0.000 0.713 41 K HN 0.153 nan 8.250 nan 0.000 0.442 42 N N 0.229 118.943 118.700 0.023 0.000 2.461 42 N HA -0.074 4.667 4.740 0.001 0.000 0.188 42 N C 0.586 176.134 175.510 0.063 0.000 1.134 42 N CA 0.458 53.528 53.050 0.033 0.000 0.878 42 N CB 0.071 38.577 38.487 0.032 0.000 0.972 42 N HN 0.207 nan 8.380 nan 0.000 0.456 43 R N -0.701 119.860 120.500 0.103 0.000 2.362 43 R HA 0.229 4.569 4.340 0.001 0.000 0.227 43 R C -0.487 175.911 176.300 0.162 0.000 0.905 43 R CA -0.167 56.034 56.100 0.169 0.000 1.067 43 R CB 0.117 30.593 30.300 0.293 0.000 1.078 43 R HN 0.157 nan 8.270 nan 0.000 0.516 44 N N 0.963 119.728 118.700 0.107 0.000 2.392 44 N HA 0.123 4.864 4.740 0.001 0.000 0.283 44 N C 0.194 175.693 175.510 -0.018 0.000 1.003 44 N CA -0.202 52.897 53.050 0.082 0.000 0.892 44 N CB 2.196 40.741 38.487 0.097 0.000 1.193 44 N HN 0.014 nan 8.380 nan 0.000 0.487 45 R N 1.919 122.369 120.500 -0.084 0.000 2.093 45 R HA 0.024 4.365 4.340 0.001 0.000 0.224 45 R C -0.392 175.603 176.300 -0.508 0.000 1.101 45 R CA 1.280 57.186 56.100 -0.324 0.000 0.979 45 R CB 0.238 30.289 30.300 -0.414 0.000 0.877 45 R HN 0.496 nan 8.270 nan 0.000 0.441 46 Y N -0.536 119.781 120.300 0.028 0.000 2.361 46 Y HA 0.311 4.863 4.550 0.002 0.000 0.337 46 Y C 0.707 176.626 175.900 0.032 0.000 0.965 46 Y CA -1.061 57.058 58.100 0.031 0.000 1.091 46 Y CB 1.546 40.024 38.460 0.029 0.000 1.182 46 Y HN -0.165 nan 8.280 nan 0.000 0.450 47 R N 0.777 121.379 120.500 0.171 0.000 2.105 47 R HA -0.164 4.177 4.340 0.001 0.000 0.239 47 R C -0.234 176.129 176.300 0.106 0.000 1.135 47 R CA 2.141 58.305 56.100 0.107 0.000 0.967 47 R CB 0.128 30.478 30.300 0.083 0.000 0.861 47 R HN 0.738 nan 8.270 nan 0.000 0.442 48 D N -0.294 120.181 120.400 0.125 0.000 2.368 48 D HA 0.117 4.757 4.640 0.001 0.000 0.218 48 D C -0.738 175.605 176.300 0.071 0.000 1.112 48 D CA 0.177 54.229 54.000 0.086 0.000 0.834 48 D CB 1.037 41.879 40.800 0.070 0.000 0.953 48 D HN -0.051 nan 8.370 nan 0.000 0.505 49 V N 0.883 120.856 119.914 0.099 0.000 2.357 49 V HA 0.387 4.508 4.120 0.001 0.000 0.281 49 V C -0.190 175.944 176.094 0.066 0.000 1.015 49 V CA -0.475 61.861 62.300 0.060 0.000 0.827 49 V CB 1.613 33.471 31.823 0.059 0.000 1.018 49 V HN -0.116 nan 8.190 nan 0.000 0.432 50 S N 6.087 121.797 115.700 0.018 0.000 2.599 50 S HA 0.709 5.180 4.470 0.001 0.000 0.287 50 S C -2.894 171.665 174.600 -0.069 0.000 1.105 50 S CA -1.191 57.031 58.200 0.037 0.000 0.899 50 S CB 2.835 66.080 63.200 0.074 0.000 1.100 50 S HN 0.582 nan 8.310 nan 0.000 0.482 51 P HA 0.371 nan 4.420 nan 0.000 0.284 51 P C -0.964 176.328 177.300 -0.014 0.000 1.253 51 P CA -0.472 62.567 63.100 -0.101 0.000 0.800 51 P CB 0.243 31.932 31.700 -0.018 0.000 0.961 52 F N 1.594 121.570 119.950 0.043 0.000 2.553 52 F HA -0.015 4.512 4.527 0.001 0.000 0.356 52 F C 1.929 177.716 175.800 -0.021 0.000 1.142 52 F CA 0.375 58.396 58.000 0.036 0.000 1.322 52 F CB -0.507 38.492 39.000 -0.002 0.000 1.126 52 F HN 0.324 nan 8.300 nan 0.000 0.599 53 D N 0.559 121.111 120.400 0.254 0.000 2.123 53 D HA -0.236 4.404 4.640 0.001 0.000 0.196 53 D C 2.049 178.408 176.300 0.098 0.000 0.992 53 D CA 2.257 56.350 54.000 0.156 0.000 0.833 53 D CB -0.458 40.431 40.800 0.149 0.000 0.954 53 D HN 0.814 nan 8.370 nan 0.000 0.455 54 H N -0.006 119.102 119.070 0.064 0.000 2.457 54 H HA 0.039 4.596 4.556 0.001 0.000 0.294 54 H C 1.494 176.852 175.328 0.050 0.000 1.064 54 H CA 1.796 57.837 56.048 -0.012 0.000 1.330 54 H CB -0.186 29.464 29.762 -0.187 0.000 1.395 54 H HN 0.057 nan 8.280 nan 0.000 0.541 55 S N 0.331 115.755 115.700 -0.459 0.000 2.578 55 S HA 0.144 4.615 4.470 0.001 0.000 0.231 55 S C 0.714 175.281 174.600 -0.054 0.000 0.994 55 S CA -0.790 57.292 58.200 -0.196 0.000 0.956 55 S CB -0.073 63.008 63.200 -0.199 0.000 0.870 55 S HN 0.626 nan 8.310 nan 0.000 0.494 56 R N 1.154 121.633 120.500 -0.035 0.000 2.594 56 R HA 0.361 4.702 4.340 0.001 0.000 0.272 56 R C -0.305 175.978 176.300 -0.028 0.000 1.074 56 R CA -0.604 55.484 56.100 -0.020 0.000 1.105 56 R CB 0.190 30.509 30.300 0.031 0.000 1.008 56 R HN 0.105 nan 8.270 nan 0.000 0.472 57 I N 2.663 123.190 120.570 -0.072 0.000 2.416 57 I HA 0.102 4.273 4.170 0.001 0.000 0.288 57 I C 0.369 176.438 176.117 -0.079 0.000 1.051 57 I CA -0.153 61.099 61.300 -0.079 0.000 1.375 57 I CB 0.916 38.840 38.000 -0.126 0.000 1.407 57 I HN 0.643 nan 8.210 nan 0.000 0.516 58 K N 6.867 127.256 120.400 -0.019 0.000 2.213 58 K HA 0.518 4.839 4.320 0.001 0.000 0.270 58 K C -0.590 176.021 176.600 0.018 0.000 1.002 58 K CA -0.699 55.597 56.287 0.016 0.000 0.868 58 K CB 1.678 34.224 32.500 0.077 0.000 1.093 58 K HN 0.412 nan 8.250 nan 0.000 0.454 59 L N 3.388 124.597 121.223 -0.022 0.000 2.426 59 L HA 0.126 4.467 4.340 0.001 0.000 0.271 59 L C 0.532 177.475 176.870 0.121 0.000 1.169 59 L CA -0.269 54.550 54.840 -0.036 0.000 0.836 59 L CB 0.163 42.177 42.059 -0.074 0.000 1.112 59 L HN 0.590 nan 8.230 nan 0.000 0.465 60 H N 3.024 122.103 119.070 0.015 0.000 2.970 60 H HA 0.125 4.681 4.556 0.001 0.000 0.226 60 H C -0.416 174.929 175.328 0.029 0.000 1.909 60 H CA -0.482 55.582 56.048 0.027 0.000 1.388 60 H CB -0.064 29.726 29.762 0.047 0.000 1.773 60 H HN 0.519 nan 8.280 nan 0.000 0.559 61 Q N -0.316 119.560 119.800 0.128 0.000 2.418 61 Q HA 0.279 4.620 4.340 0.001 0.000 0.282 61 Q C -0.269 175.764 176.000 0.055 0.000 1.044 61 Q CA -0.935 54.916 55.803 0.080 0.000 0.813 61 Q CB 1.696 30.473 28.738 0.064 0.000 1.428 61 Q HN 0.261 nan 8.270 nan 0.000 0.402 62 E N 0.745 120.971 120.200 0.044 0.000 2.170 62 E HA -0.144 4.206 4.350 0.001 0.000 0.191 62 E C 0.486 177.104 176.600 0.030 0.000 0.981 62 E CA 1.038 57.459 56.400 0.034 0.000 0.830 62 E CB 0.205 29.922 29.700 0.028 0.000 0.775 62 E HN 0.742 nan 8.360 nan 0.000 0.470 63 D N 1.059 121.478 120.400 0.033 0.000 2.137 63 D HA -0.154 4.487 4.640 0.001 0.000 0.193 63 D C 0.346 176.661 176.300 0.025 0.000 0.993 63 D CA 1.177 55.196 54.000 0.030 0.000 0.846 63 D CB 0.168 40.991 40.800 0.039 0.000 0.990 63 D HN -0.063 nan 8.370 nan 0.000 0.448 64 N N -0.777 117.933 118.700 0.016 0.000 2.549 64 N HA 0.091 4.832 4.740 0.001 0.000 0.290 64 N C -1.437 174.064 175.510 -0.015 0.000 1.122 64 N CA -0.408 52.647 53.050 0.008 0.000 0.885 64 N CB 1.488 39.977 38.487 0.003 0.000 1.455 64 N HN 0.069 nan 8.380 nan 0.000 0.521 65 D N 1.844 122.258 120.400 0.022 0.000 2.328 65 D HA -0.028 4.612 4.640 0.001 0.000 0.226 65 D C -0.080 176.221 176.300 0.002 0.000 1.066 65 D CA 0.004 54.011 54.000 0.013 0.000 0.861 65 D CB -0.483 40.346 40.800 0.049 0.000 0.912 65 D HN 0.426 nan 8.370 nan 0.000 0.521 66 Y N 0.929 121.165 120.300 -0.108 0.000 2.316 66 Y HA 0.470 5.021 4.550 0.001 0.000 0.331 66 Y C -0.658 175.159 175.900 -0.139 0.000 1.083 66 Y CA -0.956 57.086 58.100 -0.096 0.000 1.206 66 Y CB 0.572 38.993 38.460 -0.065 0.000 1.195 66 Y HN -0.001 nan 8.280 nan 0.000 0.497 67 I N 6.129 126.083 120.570 -1.025 0.000 2.722 67 I HA 0.285 4.455 4.170 0.001 0.000 0.295 67 I C -1.179 174.319 176.117 -1.032 0.000 1.161 67 I CA -0.941 59.843 61.300 -0.859 0.000 1.032 67 I CB 1.671 39.438 38.000 -0.388 0.000 1.244 67 I HN 0.647 nan 8.210 nan 0.000 0.421 68 N N 6.201 124.526 118.700 -0.625 0.000 2.671 68 N HA 0.441 5.182 4.740 0.001 0.000 0.274 68 N C -1.208 174.186 175.510 -0.194 0.000 1.188 68 N CA 0.276 53.153 53.050 -0.289 0.000 1.065 68 N CB 0.115 38.580 38.487 -0.036 0.000 1.415 68 N HN 0.662 nan 8.380 nan 0.000 0.511 69 A N 1.496 124.192 122.820 -0.207 0.000 2.540 69 A HA 0.605 4.926 4.320 0.001 0.000 0.297 69 A C -0.978 176.540 177.584 -0.111 0.000 1.056 69 A CA -0.666 51.285 52.037 -0.143 0.000 0.700 69 A CB 1.097 19.995 19.000 -0.171 0.000 1.280 69 A HN 0.326 nan 8.150 nan 0.000 0.398 70 S N 1.710 117.368 115.700 -0.070 0.000 2.513 70 S HA 0.628 5.099 4.470 0.001 0.000 0.299 70 S C -0.764 173.829 174.600 -0.012 0.000 1.087 70 S CA -0.630 57.547 58.200 -0.037 0.000 1.012 70 S CB 1.614 64.797 63.200 -0.027 0.000 1.044 70 S HN 0.791 nan 8.310 nan 0.000 0.485 71 L N 3.798 125.020 121.223 -0.001 0.000 2.261 71 L HA 0.470 4.811 4.340 0.001 0.000 0.289 71 L C -1.444 175.393 176.870 -0.054 0.000 1.059 71 L CA -0.411 54.416 54.840 -0.021 0.000 0.816 71 L CB -0.005 42.037 42.059 -0.028 0.000 1.191 71 L HN 0.573 nan 8.230 nan 0.000 0.431 72 I N 5.844 126.369 120.570 -0.076 0.000 2.281 72 I HA 0.203 4.374 4.170 0.001 0.000 0.293 72 I C 0.424 176.302 176.117 -0.400 0.000 1.085 72 I CA 0.114 61.271 61.300 -0.239 0.000 1.257 72 I CB 0.651 38.681 38.000 0.051 0.000 1.430 72 I HN 0.447 nan 8.210 nan 0.000 0.489 73 K N 7.155 127.024 120.400 -0.884 0.000 2.299 73 K HA 0.398 4.719 4.320 0.001 0.000 0.268 73 K C -0.711 175.615 176.600 -0.457 0.000 1.075 73 K CA -0.540 55.429 56.287 -0.530 0.000 0.936 73 K CB 0.470 32.761 32.500 -0.349 0.000 1.228 73 K HN 0.329 nan 8.250 nan 0.000 0.454 74 M N 3.931 123.410 119.600 -0.202 0.000 2.383 74 M HA 0.039 4.519 4.480 0.001 0.000 0.337 74 M C 0.989 177.277 176.300 -0.021 0.000 1.422 74 M CA 0.311 55.584 55.300 -0.044 0.000 1.333 74 M CB 0.304 32.934 32.600 0.049 0.000 1.488 74 M HN 0.741 nan 8.290 nan 0.000 0.454 75 E N 2.804 123.016 120.200 0.020 0.000 2.023 75 E HA -0.251 4.100 4.350 0.001 0.000 0.196 75 E C 1.507 178.120 176.600 0.021 0.000 1.003 75 E CA 1.975 58.390 56.400 0.026 0.000 0.809 75 E CB 0.207 29.946 29.700 0.065 0.000 0.755 75 E HN 0.775 nan 8.360 nan 0.000 0.449 76 E N -0.317 119.907 120.200 0.039 0.000 2.051 76 E HA -0.207 4.144 4.350 0.001 0.000 0.192 76 E C 1.864 178.475 176.600 0.018 0.000 0.991 76 E CA 1.148 57.567 56.400 0.031 0.000 0.799 76 E CB -0.180 29.546 29.700 0.044 0.000 0.748 76 E HN 0.338 nan 8.360 nan 0.000 0.449 77 A N 0.124 122.957 122.820 0.021 0.000 2.066 77 A HA -0.115 4.205 4.320 0.001 0.000 0.218 77 A C 0.853 178.426 177.584 -0.019 0.000 1.157 77 A CA 1.064 53.108 52.037 0.010 0.000 0.670 77 A CB -0.164 18.855 19.000 0.031 0.000 0.804 77 A HN 0.447 nan 8.150 nan 0.000 0.453 78 Q N -1.906 117.876 119.800 -0.031 0.000 2.478 78 Q HA -0.201 4.139 4.340 0.001 0.000 0.286 78 Q C -0.023 175.919 176.000 -0.096 0.000 1.299 78 Q CA 1.078 56.848 55.803 -0.055 0.000 0.826 78 Q CB -1.456 27.257 28.738 -0.043 0.000 1.199 78 Q HN 0.778 nan 8.270 nan 0.000 0.451 79 R N -0.136 120.285 120.500 -0.133 0.000 2.673 79 R HA 0.656 4.996 4.340 0.001 0.000 0.281 79 R C -1.291 174.796 176.300 -0.355 0.000 0.991 79 R CA -0.373 55.575 56.100 -0.253 0.000 0.896 79 R CB 1.917 32.044 30.300 -0.288 0.000 1.201 79 R HN 0.048 nan 8.270 nan 0.000 0.457 80 S N 1.870 117.305 115.700 -0.443 0.000 2.566 80 S HA 0.614 5.085 4.470 0.001 0.000 0.298 80 S C -1.670 172.594 174.600 -0.560 0.000 1.083 80 S CA -0.496 57.466 58.200 -0.397 0.000 0.978 80 S CB 1.077 64.145 63.200 -0.221 0.000 1.073 80 S HN 0.437 nan 8.310 nan 0.000 0.491 81 Y N 0.338 120.601 120.300 -0.061 0.000 2.512 81 Y HA 0.591 5.141 4.550 0.001 0.000 0.348 81 Y C -0.262 175.611 175.900 -0.045 0.000 0.990 81 Y CA -0.989 57.098 58.100 -0.022 0.000 1.033 81 Y CB 0.969 39.446 38.460 0.027 0.000 1.259 81 Y HN 0.432 nan 8.280 nan 0.000 0.461 82 I N 3.976 124.613 120.570 0.111 0.000 2.328 82 I HA 0.247 4.418 4.170 0.001 0.000 0.287 82 I C -1.196 174.948 176.117 0.045 0.000 1.012 82 I CA -0.547 60.771 61.300 0.030 0.000 1.195 82 I CB 0.779 38.749 38.000 -0.050 0.000 1.350 82 I HN 0.298 nan 8.210 nan 0.000 0.464 83 L N 6.165 127.409 121.223 0.035 0.000 2.289 83 L HA 0.592 4.933 4.340 0.001 0.000 0.285 83 L C 0.208 177.074 176.870 -0.006 0.000 1.049 83 L CA 0.234 55.087 54.840 0.022 0.000 0.804 83 L CB 1.651 43.718 42.059 0.013 0.000 1.195 83 L HN 0.516 nan 8.230 nan 0.000 0.428 84 T N 1.777 116.339 114.554 0.014 0.000 2.843 84 T HA 0.425 4.776 4.350 0.001 0.000 0.302 84 T C -1.018 173.691 174.700 0.015 0.000 1.232 84 T CA -0.702 61.393 62.100 -0.009 0.000 1.009 84 T CB 1.340 70.193 68.868 -0.025 0.000 1.254 84 T HN 0.664 nan 8.240 nan 0.000 0.504 85 Q N 1.403 121.192 119.800 -0.018 0.000 2.382 85 Q HA 0.536 4.877 4.340 0.001 0.000 0.229 85 Q C 0.577 176.507 176.000 -0.117 0.000 1.006 85 Q CA -0.685 55.117 55.803 -0.002 0.000 0.916 85 Q CB 0.167 28.915 28.738 0.016 0.000 1.235 85 Q HN 0.772 nan 8.270 nan 0.000 0.512 86 G N 2.141 110.898 108.800 -0.072 0.000 2.313 86 G HA2 0.263 4.223 3.960 0.001 0.000 0.250 86 G HA3 0.263 4.223 3.960 0.001 0.000 0.250 86 G C -2.348 172.359 174.900 -0.321 0.000 1.281 86 G CA -0.892 44.054 45.100 -0.256 0.000 0.917 86 G HN 0.485 nan 8.290 nan 0.000 0.501 87 P HA 0.074 nan 4.420 nan 0.000 0.266 87 P C 0.139 177.315 177.300 -0.207 0.000 1.193 87 P CA 0.007 62.852 63.100 -0.426 0.000 0.770 87 P CB 0.707 31.968 31.700 -0.731 0.000 0.836 88 L N 4.695 125.842 121.223 -0.127 0.000 2.400 88 L HA 0.342 4.683 4.340 0.001 0.000 0.264 88 L C -1.210 175.635 176.870 -0.042 0.000 1.061 88 L CA -2.029 52.769 54.840 -0.070 0.000 0.799 88 L CB 0.592 42.621 42.059 -0.049 0.000 1.240 88 L HN 0.256 nan 8.230 nan 0.000 0.461 89 P HA -0.152 nan 4.420 nan 0.000 0.217 89 P C 0.506 177.806 177.300 0.001 0.000 1.148 89 P CA 1.242 64.343 63.100 0.003 0.000 0.828 89 P CB -0.012 31.687 31.700 -0.001 0.000 0.783 90 N N -2.016 116.675 118.700 -0.015 0.000 2.280 90 N HA -0.000 4.740 4.740 0.001 0.000 0.192 90 N C 0.700 176.134 175.510 -0.127 0.000 1.109 90 N CA 0.882 53.913 53.050 -0.032 0.000 0.855 90 N CB -0.860 37.634 38.487 0.013 0.000 0.974 90 N HN 0.162 nan 8.380 nan 0.000 0.482 91 T N -4.266 110.220 114.554 -0.114 0.000 3.145 91 T HA 0.238 4.589 4.350 0.001 0.000 0.281 91 T C 1.371 175.960 174.700 -0.186 0.000 1.003 91 T CA -0.289 61.716 62.100 -0.159 0.000 0.901 91 T CB -0.956 67.955 68.868 0.071 0.000 1.112 91 T HN 0.093 nan 8.240 nan 0.000 0.535 92 C N 1.461 120.670 119.300 -0.152 0.000 2.440 92 C HA 0.201 4.662 4.460 0.001 0.000 0.278 92 C C 3.044 177.841 174.990 -0.322 0.000 1.295 92 C CA 0.863 59.795 59.018 -0.143 0.000 1.738 92 C CB -1.294 26.522 27.740 0.126 0.000 1.987 92 C HN 0.780 nan 8.230 nan 0.000 0.492 93 G N -0.311 108.310 108.800 -0.299 0.000 2.418 93 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 93 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 93 G C 1.110 175.928 174.900 -0.137 0.000 1.158 93 G CA 0.904 45.841 45.100 -0.272 0.000 0.771 93 G HN 0.737 nan 8.290 nan 0.000 0.545 94 H N -1.259 117.776 119.070 -0.059 0.000 2.389 94 H HA -0.002 4.555 4.556 0.000 0.000 0.299 94 H C 2.191 177.441 175.328 -0.130 0.000 1.081 94 H CA 0.980 56.983 56.048 -0.074 0.000 1.345 94 H CB -0.146 29.574 29.762 -0.069 0.000 1.393 94 H HN 0.365 nan 8.280 nan 0.000 0.520 95 F N 0.436 120.241 119.950 -0.242 0.000 2.069 95 F HA -0.250 4.277 4.527 0.001 0.000 0.298 95 F C 1.552 177.071 175.800 -0.468 0.000 1.113 95 F CA 1.470 59.191 58.000 -0.464 0.000 1.214 95 F CB -0.382 38.167 39.000 -0.751 0.000 0.978 95 F HN 0.113 nan 8.300 nan 0.000 0.474 96 W N 0.785 122.015 121.300 -0.118 0.000 2.467 96 W HA -0.048 4.612 4.660 0.000 0.000 0.275 96 W C 2.534 178.999 176.519 -0.089 0.000 1.239 96 W CA 1.000 58.264 57.345 -0.134 0.000 1.266 96 W CB -0.452 28.899 29.460 -0.181 0.000 1.112 96 W HN 0.147 nan 8.180 nan 0.000 0.576 97 E N 0.874 121.128 120.200 0.090 0.000 2.051 97 E HA -0.301 4.050 4.350 0.001 0.000 0.192 97 E C 2.140 178.747 176.600 0.012 0.000 0.991 97 E CA 1.685 58.131 56.400 0.076 0.000 0.799 97 E CB -0.369 29.363 29.700 0.052 0.000 0.748 97 E HN 0.289 nan 8.360 nan 0.000 0.449 98 M N 0.412 119.934 119.600 -0.131 0.000 2.080 98 M HA -0.178 4.303 4.480 0.001 0.000 0.260 98 M C 2.151 178.328 176.300 -0.205 0.000 1.068 98 M CA 1.581 56.746 55.300 -0.224 0.000 1.109 98 M CB -0.060 32.338 32.600 -0.335 0.000 1.342 98 M HN 0.099 nan 8.290 nan 0.000 0.405 99 V N 0.108 119.868 119.914 -0.258 0.000 2.332 99 V HA -0.332 3.788 4.120 0.001 0.000 0.248 99 V C 2.135 178.252 176.094 0.038 0.000 1.055 99 V CA 2.323 64.535 62.300 -0.146 0.000 1.038 99 V CB -1.097 30.677 31.823 -0.081 0.000 0.651 99 V HN 0.772 nan 8.190 nan 0.000 0.450 100 W N 1.101 122.389 121.300 -0.020 0.000 2.378 100 W HA -0.160 4.502 4.660 0.003 0.000 0.313 100 W C 2.362 178.856 176.519 -0.041 0.000 1.197 100 W CA 2.014 59.362 57.345 0.005 0.000 1.304 100 W CB -0.211 29.269 29.460 0.034 0.000 1.148 100 W HN 0.347 nan 8.180 nan 0.000 0.494 101 E N -0.283 119.978 120.200 0.100 0.000 2.153 101 E HA -0.240 4.111 4.350 0.001 0.000 0.194 101 E C 1.961 178.481 176.600 -0.132 0.000 0.988 101 E CA 1.086 57.447 56.400 -0.065 0.000 0.811 101 E CB -0.186 29.299 29.700 -0.358 0.000 0.746 101 E HN 0.215 nan 8.360 nan 0.000 0.466 102 Q N 0.129 119.845 119.800 -0.141 0.000 2.360 102 Q HA 0.058 4.398 4.340 0.001 0.000 0.202 102 Q C -0.013 175.917 176.000 -0.116 0.000 0.915 102 Q CA 0.222 55.955 55.803 -0.116 0.000 0.943 102 Q CB 0.448 29.111 28.738 -0.125 0.000 1.064 102 Q HN 0.204 nan 8.270 nan 0.000 0.511 103 K N 0.278 120.576 120.400 -0.170 0.000 3.160 103 K HA -0.108 4.213 4.320 0.001 0.000 0.280 103 K C -0.532 176.001 176.600 -0.112 0.000 1.154 103 K CA 0.370 56.543 56.287 -0.190 0.000 0.822 103 K CB -1.920 30.491 32.500 -0.149 0.000 1.239 103 K HN 0.083 nan 8.250 nan 0.000 0.489 104 S N 0.294 115.936 115.700 -0.096 0.000 2.562 104 S HA 0.125 4.596 4.470 0.001 0.000 0.281 104 S C 1.207 175.767 174.600 -0.067 0.000 1.333 104 S CA -0.282 57.882 58.200 -0.061 0.000 1.052 104 S CB 1.587 64.750 63.200 -0.061 0.000 0.884 104 S HN 0.409 nan 8.310 nan 0.000 0.506 105 R N 1.649 122.085 120.500 -0.107 0.000 2.279 105 R HA 0.266 4.607 4.340 0.001 0.000 0.195 105 R C 0.638 176.931 176.300 -0.011 0.000 0.905 105 R CA 0.517 56.508 56.100 -0.181 0.000 1.044 105 R CB 0.151 30.083 30.300 -0.615 0.000 1.056 105 R HN 0.687 nan 8.270 nan 0.000 0.535 106 G N -0.372 108.467 108.800 0.065 0.000 2.542 106 G HA2 0.556 4.517 3.960 0.001 0.000 0.311 106 G HA3 0.556 4.517 3.960 0.001 0.000 0.311 106 G C -1.714 173.312 174.900 0.211 0.000 1.298 106 G CA -0.463 44.763 45.100 0.210 0.000 0.973 106 G HN -0.001 nan 8.290 nan 0.000 0.487 107 V N 1.671 121.761 119.914 0.293 0.000 2.444 107 V HA 0.428 4.548 4.120 0.001 0.000 0.294 107 V C -0.324 175.890 176.094 0.200 0.000 1.022 107 V CA -0.684 61.782 62.300 0.276 0.000 0.850 107 V CB 1.677 33.777 31.823 0.461 0.000 0.992 107 V HN 0.565 nan 8.190 nan 0.000 0.426 108 V N 6.281 126.247 119.914 0.087 0.000 2.347 108 V HA 0.479 4.600 4.120 0.001 0.000 0.280 108 V C -0.040 175.922 176.094 -0.220 0.000 1.021 108 V CA -0.315 61.952 62.300 -0.055 0.000 0.847 108 V CB 1.469 33.128 31.823 -0.274 0.000 0.990 108 V HN 0.907 nan 8.190 nan 0.000 0.444 109 M N 5.817 125.246 119.600 -0.285 0.000 2.114 109 M HA 0.492 4.972 4.480 0.001 0.000 0.332 109 M C -0.392 175.764 176.300 -0.239 0.000 1.014 109 M CA -0.389 54.599 55.300 -0.520 0.000 0.956 109 M CB 1.150 33.434 32.600 -0.526 0.000 1.551 109 M HN 0.574 nan 8.290 nan 0.000 0.427 110 L N 3.755 124.769 121.223 -0.349 0.000 2.693 110 L HA 0.279 4.619 4.340 0.001 0.000 0.235 110 L C -0.045 176.717 176.870 -0.180 0.000 1.127 110 L CA -0.212 54.471 54.840 -0.261 0.000 0.914 110 L CB -0.459 41.285 42.059 -0.525 0.000 1.193 110 L HN 0.741 nan 8.230 nan 0.000 0.502 111 N N -0.943 117.714 118.700 -0.072 0.000 2.381 111 N HA 0.500 5.241 4.740 0.001 0.000 0.294 111 N C -0.528 175.144 175.510 0.270 0.000 1.216 111 N CA -0.950 52.125 53.050 0.041 0.000 0.803 111 N CB 1.225 39.714 38.487 0.003 0.000 1.372 111 N HN -0.119 nan 8.380 nan 0.000 0.500 112 R N 0.108 120.755 120.500 0.244 0.000 2.500 112 R HA 0.321 4.661 4.340 0.001 0.000 0.277 112 R C 0.729 177.187 176.300 0.263 0.000 1.026 112 R CA -0.843 55.445 56.100 0.314 0.000 1.058 112 R CB 1.296 31.718 30.300 0.203 0.000 1.078 112 R HN 0.415 nan 8.270 nan 0.000 0.509 113 V N 1.657 121.743 119.914 0.287 0.000 2.287 113 V HA -0.191 3.930 4.120 0.001 0.000 0.248 113 V C 1.123 177.299 176.094 0.137 0.000 1.053 113 V CA 1.627 64.050 62.300 0.205 0.000 1.027 113 V CB -0.218 31.698 31.823 0.156 0.000 0.646 113 V HN 0.647 nan 8.190 nan 0.000 0.447 114 M N 0.402 120.075 119.600 0.122 0.000 2.205 114 M HA 0.411 4.891 4.480 0.001 0.000 0.344 114 M C -0.989 175.370 176.300 0.099 0.000 1.085 114 M CA -0.040 55.316 55.300 0.094 0.000 1.001 114 M CB 1.225 33.867 32.600 0.070 0.000 1.626 114 M HN 0.211 nan 8.290 nan 0.000 0.442 115 E N 4.121 124.378 120.200 0.095 0.000 2.256 115 E HA 0.310 4.661 4.350 0.001 0.000 0.268 115 E C -1.025 175.627 176.600 0.086 0.000 0.877 115 E CA -0.822 55.634 56.400 0.093 0.000 0.757 115 E CB 1.784 31.543 29.700 0.099 0.000 1.183 115 E HN 0.673 nan 8.360 nan 0.000 0.418 116 K N 1.226 121.671 120.400 0.076 0.000 3.071 116 K HA -0.296 4.025 4.320 0.001 0.000 0.262 116 K C 0.679 177.314 176.600 0.058 0.000 0.977 116 K CA 0.636 56.962 56.287 0.066 0.000 0.721 116 K CB -1.536 31.008 32.500 0.074 0.000 1.293 116 K HN 1.100 nan 8.250 nan 0.000 0.475 117 G N -0.712 108.120 108.800 0.054 0.000 2.212 117 G HA2 -0.384 3.577 3.960 0.001 0.000 0.266 117 G HA3 -0.384 3.577 3.960 0.001 0.000 0.266 117 G C 0.024 174.951 174.900 0.046 0.000 0.978 117 G CA 0.617 45.744 45.100 0.045 0.000 0.632 117 G HN 1.015 nan 8.290 nan 0.000 0.537 118 S N -0.696 115.039 115.700 0.059 0.000 2.600 118 S HA 0.796 5.267 4.470 0.001 0.000 0.300 118 S C -0.251 174.387 174.600 0.063 0.000 1.087 118 S CA -1.000 57.235 58.200 0.059 0.000 0.965 118 S CB 2.178 65.420 63.200 0.071 0.000 1.089 118 S HN 0.659 nan 8.310 nan 0.000 0.496 119 L N 2.868 124.121 121.223 0.049 0.000 2.282 119 L HA 0.388 4.729 4.340 0.001 0.000 0.287 119 L C 1.020 177.921 176.870 0.053 0.000 1.075 119 L CA -0.552 54.316 54.840 0.048 0.000 0.839 119 L CB 0.530 42.604 42.059 0.026 0.000 1.219 119 L HN 0.695 nan 8.230 nan 0.000 0.434 120 K N 1.222 121.672 120.400 0.085 0.000 2.459 120 K HA 0.147 4.468 4.320 0.001 0.000 0.193 120 K C -0.020 176.636 176.600 0.092 0.000 1.030 120 K CA 0.251 56.601 56.287 0.104 0.000 1.026 120 K CB 0.159 32.736 32.500 0.129 0.000 0.809 120 K HN 0.562 nan 8.250 nan 0.000 0.504 121 C N -0.115 119.238 119.300 0.088 0.000 3.199 121 C HA 0.592 5.052 4.460 0.001 0.000 0.392 121 C C -0.794 174.252 174.990 0.094 0.000 1.050 121 C CA -1.120 57.958 59.018 0.099 0.000 1.222 121 C CB 0.763 28.634 27.740 0.219 0.000 1.595 121 C HN 0.444 nan 8.230 nan 0.000 0.560 122 A N 3.284 126.143 122.820 0.065 0.000 2.366 122 A HA 0.505 4.826 4.320 0.001 0.000 0.249 122 A C 0.144 177.787 177.584 0.098 0.000 1.084 122 A CA 0.129 52.203 52.037 0.060 0.000 0.794 122 A CB 0.222 19.245 19.000 0.039 0.000 1.034 122 A HN 1.001 nan 8.150 nan 0.000 0.491 123 Q N 1.049 120.826 119.800 -0.039 0.000 2.513 123 Q HA 0.236 4.576 4.340 0.001 0.000 0.227 123 Q C -0.218 175.692 176.000 -0.149 0.000 1.257 123 Q CA 0.425 56.065 55.803 -0.271 0.000 0.915 123 Q CB -0.594 27.945 28.738 -0.333 0.000 1.507 123 Q HN 0.711 nan 8.270 nan 0.000 0.543 124 Y N 1.160 121.463 120.300 0.004 0.000 2.466 124 Y HA 0.337 4.887 4.550 0.001 0.000 0.272 124 Y C -0.555 175.695 175.900 0.584 0.000 1.169 124 Y CA -1.177 57.079 58.100 0.261 0.000 1.285 124 Y CB -0.296 38.197 38.460 0.055 0.000 1.078 124 Y HN 0.390 nan 8.280 nan 0.000 0.523 125 W N 0.616 121.835 121.300 -0.135 0.000 2.950 125 W HA 0.774 5.435 4.660 0.001 0.000 0.340 125 W C -3.148 173.308 176.519 -0.105 0.000 1.139 125 W CA -3.226 54.069 57.345 -0.084 0.000 1.188 125 W CB 0.828 30.097 29.460 -0.319 0.000 1.426 125 W HN -0.334 nan 8.180 nan 0.000 0.531 126 P HA 0.039 nan 4.420 nan 0.000 0.271 126 P C -0.270 176.960 177.300 -0.117 0.000 1.216 126 P CA 0.404 63.424 63.100 -0.132 0.000 0.771 126 P CB 1.589 33.255 31.700 -0.057 0.000 0.864 127 Q N 1.172 120.853 119.800 -0.199 0.000 2.408 127 Q HA 0.082 4.423 4.340 0.001 0.000 0.205 127 Q C 0.207 176.197 176.000 -0.017 0.000 0.919 127 Q CA 0.794 56.541 55.803 -0.094 0.000 0.932 127 Q CB 0.290 28.933 28.738 -0.159 0.000 1.058 127 Q HN 0.467 nan 8.270 nan 0.000 0.517 128 K N -0.377 120.000 120.400 -0.037 0.000 2.468 128 K HA 0.171 4.491 4.320 0.001 0.000 0.252 128 K C -0.350 176.236 176.600 -0.025 0.000 0.932 128 K CA -0.373 55.900 56.287 -0.024 0.000 0.794 128 K CB 1.824 34.302 32.500 -0.037 0.000 1.241 128 K HN -0.176 nan 8.250 nan 0.000 0.428 129 E N 1.497 121.689 120.200 -0.014 0.000 2.070 129 E HA -0.256 4.094 4.350 0.001 0.000 0.197 129 E C 1.388 177.970 176.600 -0.031 0.000 1.004 129 E CA 1.692 58.082 56.400 -0.017 0.000 0.805 129 E CB 0.178 29.871 29.700 -0.011 0.000 0.744 129 E HN 0.587 nan 8.360 nan 0.000 0.451 130 E N 0.786 120.967 120.200 -0.033 0.000 2.511 130 E HA -0.094 4.257 4.350 0.001 0.000 0.196 130 E C -0.011 176.559 176.600 -0.050 0.000 1.066 130 E CA 0.582 56.959 56.400 -0.038 0.000 0.871 130 E CB 0.081 29.762 29.700 -0.032 0.000 0.863 130 E HN 0.067 nan 8.360 nan 0.000 0.520 131 K N 2.667 123.031 120.400 -0.059 0.000 2.606 131 K HA 0.085 4.406 4.320 0.001 0.000 0.196 131 K C -0.062 176.479 176.600 -0.098 0.000 1.048 131 K CA -0.382 55.858 56.287 -0.078 0.000 1.017 131 K CB 0.909 33.361 32.500 -0.081 0.000 1.413 131 K HN 0.162 nan 8.250 nan 0.000 0.568 132 E N 3.150 123.288 120.200 -0.102 0.000 2.392 132 E HA 0.127 4.477 4.350 0.001 0.000 0.256 132 E C -0.498 175.991 176.600 -0.186 0.000 1.145 132 E CA -0.079 56.245 56.400 -0.127 0.000 0.929 132 E CB 0.955 30.587 29.700 -0.114 0.000 0.998 132 E HN 0.264 nan 8.360 nan 0.000 0.442 133 M N 1.790 121.237 119.600 -0.256 0.000 2.294 133 M HA 0.441 4.922 4.480 0.001 0.000 0.335 133 M C -0.344 175.612 176.300 -0.572 0.000 1.079 133 M CA -0.596 54.439 55.300 -0.441 0.000 0.982 133 M CB 1.604 33.877 32.600 -0.544 0.000 1.651 133 M HN 0.378 nan 8.290 nan 0.000 0.437 134 I N 3.028 123.263 120.570 -0.558 0.000 2.362 134 I HA 0.345 4.515 4.170 0.001 0.000 0.289 134 I C -1.240 174.567 176.117 -0.516 0.000 0.994 134 I CA -0.502 60.536 61.300 -0.437 0.000 1.158 134 I CB 1.255 39.123 38.000 -0.219 0.000 1.315 134 I HN 0.558 nan 8.210 nan 0.000 0.451 135 F N 5.248 125.180 119.950 -0.030 0.000 2.303 135 F HA 0.306 4.833 4.527 0.000 0.000 0.368 135 F C 1.447 177.238 175.800 -0.015 0.000 1.105 135 F CA -0.487 57.511 58.000 -0.003 0.000 1.153 135 F CB 0.378 39.407 39.000 0.048 0.000 1.362 135 F HN 0.507 nan 8.300 nan 0.000 0.511 136 E N 1.279 121.532 120.200 0.089 0.000 2.110 136 E HA -0.219 4.132 4.350 0.001 0.000 0.193 136 E C 1.686 178.325 176.600 0.065 0.000 0.988 136 E CA 1.537 57.965 56.400 0.047 0.000 0.804 136 E CB 0.025 29.734 29.700 0.016 0.000 0.745 136 E HN 0.684 nan 8.360 nan 0.000 0.458 137 D N 0.125 120.577 120.400 0.086 0.000 2.144 137 D HA -0.151 4.489 4.640 0.001 0.000 0.199 137 D C 1.775 178.128 176.300 0.088 0.000 0.984 137 D CA 1.856 55.904 54.000 0.080 0.000 0.834 137 D CB -0.557 40.287 40.800 0.074 0.000 0.955 137 D HN 0.237 nan 8.370 nan 0.000 0.465 138 T N -4.375 110.240 114.554 0.102 0.000 3.054 138 T HA 0.135 4.486 4.350 0.001 0.000 0.255 138 T C 0.483 175.206 174.700 0.038 0.000 1.035 138 T CA -0.061 62.088 62.100 0.081 0.000 0.941 138 T CB -0.363 68.559 68.868 0.090 0.000 1.026 138 T HN 0.047 nan 8.240 nan 0.000 0.533 139 N N 0.573 119.300 118.700 0.046 0.000 2.727 139 N HA -0.107 4.634 4.740 0.001 0.000 0.251 139 N C -1.512 173.971 175.510 -0.045 0.000 1.040 139 N CA 0.217 53.264 53.050 -0.005 0.000 0.712 139 N CB -1.614 36.852 38.487 -0.034 0.000 0.912 139 N HN 0.393 nan 8.380 nan 0.000 0.545 140 L N 0.185 121.430 121.223 0.036 0.000 2.381 140 L HA 0.568 4.909 4.340 0.001 0.000 0.268 140 L C 0.307 177.213 176.870 0.059 0.000 0.997 140 L CA -0.596 54.254 54.840 0.015 0.000 0.818 140 L CB 1.799 43.918 42.059 0.100 0.000 1.310 140 L HN 0.198 nan 8.230 nan 0.000 0.416 141 K N 2.092 122.468 120.400 -0.039 0.000 2.259 141 K HA 0.800 5.121 4.320 0.001 0.000 0.252 141 K C -1.754 174.787 176.600 -0.099 0.000 0.936 141 K CA -0.649 55.587 56.287 -0.084 0.000 0.810 141 K CB 1.775 34.215 32.500 -0.100 0.000 1.143 141 K HN 0.448 nan 8.250 nan 0.000 0.427 142 L N 2.757 123.890 121.223 -0.149 0.000 2.406 142 L HA 0.487 4.828 4.340 0.001 0.000 0.272 142 L C -1.558 175.222 176.870 -0.150 0.000 0.980 142 L CA 0.156 54.882 54.840 -0.191 0.000 0.831 142 L CB 2.165 44.063 42.059 -0.269 0.000 1.253 142 L HN 0.673 nan 8.230 nan 0.000 0.406 143 T N 5.296 119.782 114.554 -0.113 0.000 2.824 143 T HA 0.464 4.814 4.350 0.001 0.000 0.282 143 T C -0.839 173.835 174.700 -0.042 0.000 0.993 143 T CA -0.397 61.659 62.100 -0.072 0.000 0.967 143 T CB 1.508 70.341 68.868 -0.057 0.000 0.960 143 T HN 0.536 nan 8.240 nan 0.000 0.441 144 L N 4.819 126.033 121.223 -0.016 0.000 2.418 144 L HA 0.281 4.621 4.340 0.001 0.000 0.274 144 L C 0.572 177.444 176.870 0.002 0.000 1.135 144 L CA 0.185 55.034 54.840 0.016 0.000 0.870 144 L CB -0.143 41.945 42.059 0.049 0.000 1.154 144 L HN 0.607 nan 8.230 nan 0.000 0.462 145 I N 2.391 122.961 120.570 0.001 0.000 2.927 145 I HA 0.176 4.347 4.170 0.001 0.000 0.268 145 I C 0.744 176.862 176.117 0.001 0.000 1.153 145 I CA 1.006 62.304 61.300 -0.002 0.000 1.459 145 I CB -0.759 37.239 38.000 -0.004 0.000 1.149 145 I HN 0.800 nan 8.210 nan 0.000 0.443 146 S N 0.727 116.430 115.700 0.004 0.000 2.627 146 S HA 0.526 4.997 4.470 0.001 0.000 0.268 146 S C -1.193 173.412 174.600 0.007 0.000 1.130 146 S CA -0.929 57.273 58.200 0.005 0.000 0.819 146 S CB 2.199 65.398 63.200 -0.001 0.000 1.100 146 S HN 0.273 nan 8.310 nan 0.000 0.465 147 E N 0.079 120.284 120.200 0.009 0.000 2.343 147 E HA 0.597 4.948 4.350 0.001 0.000 0.278 147 E C -2.122 174.474 176.600 -0.006 0.000 0.910 147 E CA -0.791 55.614 56.400 0.008 0.000 0.757 147 E CB 1.910 31.634 29.700 0.041 0.000 1.218 147 E HN 0.434 nan 8.360 nan 0.000 0.435 148 D N 3.035 123.423 120.400 -0.020 0.000 2.461 148 D HA 0.310 4.951 4.640 0.001 0.000 0.240 148 D C -0.943 175.307 176.300 -0.083 0.000 1.094 148 D CA -0.487 53.490 54.000 -0.038 0.000 0.868 148 D CB 0.636 41.421 40.800 -0.025 0.000 1.062 148 D HN 0.477 nan 8.370 nan 0.000 0.530 149 I N 4.296 124.814 120.570 -0.087 0.000 2.337 149 I HA 0.190 4.360 4.170 0.001 0.000 0.291 149 I C 0.861 176.852 176.117 -0.210 0.000 1.046 149 I CA -0.493 60.729 61.300 -0.130 0.000 1.324 149 I CB 0.618 38.577 38.000 -0.067 0.000 1.409 149 I HN 0.028 nan 8.210 nan 0.000 0.494 150 K N 3.336 123.502 120.400 -0.390 0.000 2.393 150 K HA 0.373 4.694 4.320 0.001 0.000 0.241 150 K C 1.143 177.557 176.600 -0.310 0.000 1.055 150 K CA -0.458 55.557 56.287 -0.452 0.000 0.951 150 K CB 1.148 33.078 32.500 -0.951 0.000 1.285 150 K HN 0.569 nan 8.250 nan 0.000 0.500 151 S N -0.395 115.202 115.700 -0.171 0.000 2.383 151 S HA -0.173 4.298 4.470 0.001 0.000 0.227 151 S C 1.574 176.215 174.600 0.069 0.000 1.026 151 S CA 1.435 59.639 58.200 0.006 0.000 0.981 151 S CB -0.445 62.833 63.200 0.130 0.000 0.818 151 S HN 0.688 nan 8.310 nan 0.000 0.472 152 Y N -0.068 120.186 120.300 -0.076 0.000 2.563 152 Y HA 0.581 5.132 4.550 0.001 0.000 0.250 152 Y C -0.030 175.838 175.900 -0.053 0.000 1.126 152 Y CA -1.831 56.246 58.100 -0.038 0.000 1.231 152 Y CB -0.226 38.231 38.460 -0.005 0.000 1.288 152 Y HN 0.394 nan 8.280 nan 0.000 0.537 153 Y N -1.840 118.131 120.300 -0.549 0.000 2.609 153 Y HA 0.829 5.380 4.550 0.001 0.000 0.336 153 Y C -1.393 174.390 175.900 -0.195 0.000 1.129 153 Y CA -1.635 56.215 58.100 -0.418 0.000 1.040 153 Y CB 1.389 39.533 38.460 -0.526 0.000 1.310 153 Y HN -0.119 nan 8.280 nan 0.000 0.460 154 T N 2.409 116.996 114.554 0.054 0.000 2.886 154 T HA 0.601 4.952 4.350 0.001 0.000 0.292 154 T C -1.455 173.339 174.700 0.157 0.000 1.012 154 T CA -0.718 61.392 62.100 0.017 0.000 0.982 154 T CB 1.773 70.658 68.868 0.028 0.000 1.018 154 T HN 0.612 nan 8.240 nan 0.000 0.451 155 V N 4.074 124.028 119.914 0.067 0.000 2.384 155 V HA 0.534 4.655 4.120 0.001 0.000 0.287 155 V C 0.008 176.051 176.094 -0.086 0.000 1.020 155 V CA -0.818 61.452 62.300 -0.050 0.000 0.850 155 V CB 1.387 33.186 31.823 -0.040 0.000 0.987 155 V HN 0.697 nan 8.190 nan 0.000 0.436 156 R N 3.490 123.917 120.500 -0.122 0.000 2.589 156 R HA 0.589 4.930 4.340 0.001 0.000 0.293 156 R C -0.841 175.401 176.300 -0.097 0.000 0.963 156 R CA -0.756 55.306 56.100 -0.063 0.000 0.905 156 R CB 2.225 32.511 30.300 -0.024 0.000 1.144 156 R HN 0.659 nan 8.270 nan 0.000 0.459 157 Q N 2.170 121.936 119.800 -0.056 0.000 2.290 157 Q HA 0.371 4.712 4.340 0.001 0.000 0.259 157 Q C -1.003 174.987 176.000 -0.017 0.000 0.941 157 Q CA -0.721 55.057 55.803 -0.042 0.000 0.912 157 Q CB 1.479 30.200 28.738 -0.028 0.000 1.244 157 Q HN 0.079 nan 8.270 nan 0.000 0.441 158 L N 1.853 123.071 121.223 -0.007 0.000 2.354 158 L HA 0.411 4.752 4.340 0.001 0.000 0.269 158 L C -0.414 176.449 176.870 -0.012 0.000 1.005 158 L CA -0.458 54.373 54.840 -0.015 0.000 0.819 158 L CB 1.942 43.990 42.059 -0.018 0.000 1.311 158 L HN 0.606 nan 8.230 nan 0.000 0.423 159 E N 2.572 122.754 120.200 -0.030 0.000 2.129 159 E HA 0.426 4.776 4.350 0.001 0.000 0.268 159 E C -1.525 175.055 176.600 -0.033 0.000 0.900 159 E CA -0.457 55.937 56.400 -0.009 0.000 0.755 159 E CB 1.339 31.037 29.700 -0.003 0.000 1.117 159 E HN 0.554 nan 8.360 nan 0.000 0.410 160 L N 4.583 125.825 121.223 0.030 0.000 2.272 160 L HA 0.450 4.790 4.340 0.001 0.000 0.289 160 L C -0.768 176.180 176.870 0.130 0.000 1.032 160 L CA -0.410 54.458 54.840 0.046 0.000 0.810 160 L CB 1.217 43.380 42.059 0.173 0.000 1.205 160 L HN 0.683 nan 8.230 nan 0.000 0.422 161 E N 4.439 124.627 120.200 -0.020 0.000 2.176 161 E HA 0.145 4.495 4.350 0.001 0.000 0.267 161 E C -0.884 175.512 176.600 -0.341 0.000 0.893 161 E CA -0.801 55.539 56.400 -0.100 0.000 0.761 161 E CB 1.300 30.962 29.700 -0.063 0.000 1.133 161 E HN 0.501 nan 8.360 nan 0.000 0.409 162 N N 5.460 123.757 118.700 -0.672 0.000 2.402 162 N HA 0.001 4.742 4.740 0.001 0.000 0.259 162 N C 0.628 175.940 175.510 -0.329 0.000 1.167 162 N CA -0.104 52.488 53.050 -0.763 0.000 0.949 162 N CB 0.581 38.369 38.487 -1.165 0.000 1.212 162 N HN 0.577 nan 8.380 nan 0.000 0.493 163 L N 3.045 124.132 121.223 -0.227 0.000 2.187 163 L HA -0.108 4.233 4.340 0.001 0.000 0.213 163 L C 2.095 178.907 176.870 -0.097 0.000 1.100 163 L CA 1.416 56.180 54.840 -0.126 0.000 0.765 163 L CB -1.054 40.950 42.059 -0.092 0.000 0.904 163 L HN 0.514 nan 8.230 nan 0.000 0.437 164 T N -1.692 112.794 114.554 -0.113 0.000 2.857 164 T HA -0.110 4.240 4.350 0.001 0.000 0.266 164 T C 1.627 176.304 174.700 -0.039 0.000 1.048 164 T CA 1.725 63.786 62.100 -0.065 0.000 1.139 164 T CB -0.170 68.663 68.868 -0.059 0.000 0.874 164 T HN 0.554 nan 8.240 nan 0.000 0.455 165 T N -1.379 113.147 114.554 -0.046 0.000 3.010 165 T HA 0.210 4.561 4.350 0.001 0.000 0.257 165 T C 0.847 175.555 174.700 0.014 0.000 1.020 165 T CA -0.096 62.010 62.100 0.009 0.000 0.938 165 T CB -0.012 68.896 68.868 0.067 0.000 1.049 165 T HN 0.336 nan 8.240 nan 0.000 0.522 166 Q N 0.346 120.132 119.800 -0.023 0.000 2.406 166 Q HA -0.205 4.135 4.340 0.001 0.000 0.236 166 Q C -0.030 175.995 176.000 0.040 0.000 0.799 166 Q CA 1.056 56.854 55.803 -0.008 0.000 1.286 166 Q CB -1.503 27.236 28.738 0.002 0.000 1.615 166 Q HN 0.853 nan 8.270 nan 0.000 0.621 167 E N 0.542 120.797 120.200 0.092 0.000 2.383 167 E HA 0.219 4.570 4.350 0.001 0.000 0.264 167 E C -0.598 176.176 176.600 0.290 0.000 1.050 167 E CA 0.379 56.915 56.400 0.226 0.000 0.896 167 E CB 0.830 30.768 29.700 0.397 0.000 0.982 167 E HN 0.010 nan 8.360 nan 0.000 0.424 168 T N 3.987 118.704 114.554 0.272 0.000 2.876 168 T HA 0.541 4.892 4.350 0.001 0.000 0.289 168 T C -0.786 174.054 174.700 0.233 0.000 1.014 168 T CA -0.674 61.569 62.100 0.238 0.000 0.986 168 T CB 1.107 70.044 68.868 0.116 0.000 1.021 168 T HN 0.420 nan 8.240 nan 0.000 0.458 169 R N 1.242 121.885 120.500 0.239 0.000 2.651 169 R HA 0.378 4.719 4.340 0.001 0.000 0.278 169 R C -0.983 175.371 176.300 0.090 0.000 1.010 169 R CA -0.885 55.288 56.100 0.121 0.000 0.896 169 R CB 2.423 32.752 30.300 0.048 0.000 1.211 169 R HN 0.616 nan 8.270 nan 0.000 0.456 170 E N 3.571 123.796 120.200 0.041 0.000 2.229 170 E HA 0.213 4.564 4.350 0.001 0.000 0.283 170 E C -0.605 176.012 176.600 0.028 0.000 1.030 170 E CA -0.467 55.950 56.400 0.029 0.000 0.836 170 E CB 0.715 30.423 29.700 0.013 0.000 1.068 170 E HN 0.273 nan 8.360 nan 0.000 0.401 171 I N 5.115 125.719 120.570 0.057 0.000 2.404 171 I HA 0.237 4.408 4.170 0.001 0.000 0.293 171 I C -0.568 175.589 176.117 0.067 0.000 0.992 171 I CA -0.996 60.366 61.300 0.104 0.000 1.149 171 I CB 1.052 39.197 38.000 0.242 0.000 1.315 171 I HN 0.541 nan 8.210 nan 0.000 0.446 172 L N 6.085 127.333 121.223 0.041 0.000 2.275 172 L HA 0.348 4.688 4.340 0.001 0.000 0.288 172 L C 0.210 176.990 176.870 -0.150 0.000 1.046 172 L CA -0.130 54.633 54.840 -0.128 0.000 0.805 172 L CB 0.253 42.221 42.059 -0.152 0.000 1.193 172 L HN 0.443 nan 8.230 nan 0.000 0.426 173 H N 4.344 123.169 119.070 -0.408 0.000 2.551 173 H HA 0.358 4.915 4.556 0.001 0.000 0.321 173 H C -1.450 173.610 175.328 -0.446 0.000 1.028 173 H CA -0.524 55.358 56.048 -0.276 0.000 1.215 173 H CB 0.772 30.393 29.762 -0.234 0.000 1.414 173 H HN 0.371 nan 8.280 nan 0.000 0.480 174 F N 4.498 124.290 119.950 -0.263 0.000 2.375 174 F HA 0.193 4.721 4.527 0.001 0.000 0.361 174 F C 0.368 176.191 175.800 0.039 0.000 1.117 174 F CA -0.593 57.362 58.000 -0.075 0.000 1.037 174 F CB 0.800 39.696 39.000 -0.174 0.000 1.192 174 F HN 0.542 nan 8.300 nan 0.000 0.452 175 H N 4.082 123.242 119.070 0.149 0.000 2.718 175 H HA 0.228 4.785 4.556 0.001 0.000 0.295 175 H C -1.359 174.062 175.328 0.156 0.000 1.051 175 H CA -0.773 55.297 56.048 0.036 0.000 1.260 175 H CB 0.712 30.434 29.762 -0.067 0.000 1.403 175 H HN 0.726 nan 8.280 nan 0.000 0.488 176 Y N 4.915 125.234 120.300 0.031 0.000 2.452 176 Y HA -0.002 4.549 4.550 0.001 0.000 0.348 176 Y C 1.152 177.017 175.900 -0.058 0.000 0.985 176 Y CA 0.006 57.952 58.100 -0.257 0.000 1.214 176 Y CB 0.897 38.995 38.460 -0.603 0.000 1.136 176 Y HN 0.715 nan 8.280 nan 0.000 0.523 177 T N -1.840 112.803 114.554 0.148 0.000 3.069 177 T HA -0.006 4.345 4.350 0.001 0.000 0.252 177 T C 0.838 175.668 174.700 0.215 0.000 1.053 177 T CA 0.564 62.697 62.100 0.055 0.000 0.964 177 T CB -0.075 68.706 68.868 -0.144 0.000 1.005 177 T HN 0.642 nan 8.240 nan 0.000 0.532 178 T N -2.357 112.445 114.554 0.413 0.000 3.296 178 T HA 0.261 4.612 4.350 0.001 0.000 0.285 178 T C -0.630 174.278 174.700 0.347 0.000 1.014 178 T CA -0.780 61.522 62.100 0.337 0.000 0.920 178 T CB -0.361 68.684 68.868 0.297 0.000 1.143 178 T HN 0.364 nan 8.240 nan 0.000 0.522 179 W N 4.122 125.445 121.300 0.039 0.000 2.283 179 W HA 0.517 5.178 4.660 0.002 0.000 0.317 179 W C -3.109 173.326 176.519 -0.141 0.000 1.042 179 W CA -3.487 53.722 57.345 -0.228 0.000 1.348 179 W CB 1.041 30.130 29.460 -0.618 0.000 1.216 179 W HN 0.075 nan 8.180 nan 0.000 0.404 180 P HA -0.014 nan 4.420 nan 0.000 0.271 180 P C 0.033 177.388 177.300 0.091 0.000 1.216 180 P CA 0.401 63.594 63.100 0.155 0.000 0.771 180 P CB 0.680 32.451 31.700 0.118 0.000 0.864 181 D N 3.233 123.653 120.400 0.032 0.000 2.488 181 D HA -0.120 4.520 4.640 0.001 0.000 0.238 181 D C 0.116 176.482 176.300 0.110 0.000 1.138 181 D CA -0.057 53.913 54.000 -0.050 0.000 0.873 181 D CB -0.010 40.817 40.800 0.045 0.000 1.183 181 D HN 0.379 nan 8.370 nan 0.000 0.458 182 F N -0.307 119.588 119.950 -0.091 0.000 3.048 182 F HA -0.202 4.325 4.527 0.001 0.000 0.287 182 F C 1.211 176.985 175.800 -0.043 0.000 0.796 182 F CA 1.169 59.126 58.000 -0.072 0.000 1.111 182 F CB -1.515 37.449 39.000 -0.060 0.000 1.320 182 F HN 0.691 nan 8.300 nan 0.000 0.430 183 G N -0.776 108.090 108.800 0.109 0.000 3.175 183 G HA2 0.775 4.736 3.960 0.001 0.000 0.255 183 G HA3 0.775 4.736 3.960 0.001 0.000 0.255 183 G C -0.728 174.256 174.900 0.141 0.000 1.352 183 G CA -0.108 45.051 45.100 0.099 0.000 1.037 183 G HN 0.660 nan 8.290 nan 0.000 0.556 184 V N -3.043 116.823 119.914 -0.081 0.000 3.001 184 V HA 0.780 4.901 4.120 0.001 0.000 0.314 184 V C -2.770 172.786 176.094 -0.897 0.000 1.099 184 V CA -2.527 59.461 62.300 -0.521 0.000 0.989 184 V CB 1.664 33.127 31.823 -0.599 0.000 1.040 184 V HN 0.532 nan 8.190 nan 0.000 0.434 185 P HA 0.126 nan 4.420 nan 0.000 0.269 185 P C 0.807 177.782 177.300 -0.541 0.000 1.217 185 P CA 0.120 62.536 63.100 -1.140 0.000 0.783 185 P CB 0.538 31.537 31.700 -1.169 0.000 0.898 186 E N 0.769 120.811 120.200 -0.264 0.000 2.118 186 E HA -0.134 4.217 4.350 0.001 0.000 0.195 186 E C -0.132 176.430 176.600 -0.062 0.000 0.992 186 E CA 1.072 57.391 56.400 -0.135 0.000 0.804 186 E CB 0.100 29.732 29.700 -0.113 0.000 0.741 186 E HN 0.532 nan 8.360 nan 0.000 0.458 187 S N -2.554 113.139 115.700 -0.011 0.000 2.567 187 S HA 0.270 4.741 4.470 0.001 0.000 0.270 187 S C -2.552 172.157 174.600 0.182 0.000 1.152 187 S CA -1.209 57.041 58.200 0.084 0.000 0.835 187 S CB 1.675 64.869 63.200 -0.010 0.000 1.115 187 S HN -0.227 nan 8.310 nan 0.000 0.459 188 P HA -0.074 nan 4.420 nan 0.000 0.216 188 P C 1.583 178.759 177.300 -0.207 0.000 1.150 188 P CA 2.270 65.236 63.100 -0.224 0.000 0.843 188 P CB -0.183 31.284 31.700 -0.388 0.000 0.787 189 A N 0.033 122.738 122.820 -0.192 0.000 1.873 189 A HA -0.186 4.134 4.320 0.001 0.000 0.215 189 A C 2.408 179.917 177.584 -0.125 0.000 1.186 189 A CA 2.387 54.282 52.037 -0.238 0.000 0.616 189 A CB -1.601 17.389 19.000 -0.016 0.000 0.823 189 A HN 0.344 nan 8.150 nan 0.000 0.442 190 S N -1.140 114.517 115.700 -0.072 0.000 2.402 190 S HA -0.153 4.318 4.470 0.001 0.000 0.229 190 S C 1.838 176.528 174.600 0.151 0.000 1.021 190 S CA 1.373 59.517 58.200 -0.092 0.000 0.974 190 S CB -0.720 62.226 63.200 -0.422 0.000 0.800 190 S HN 0.566 nan 8.310 nan 0.000 0.484 191 F N 2.388 122.374 119.950 0.060 0.000 2.113 191 F HA 0.159 4.687 4.527 0.001 0.000 0.297 191 F C 1.943 177.812 175.800 0.116 0.000 1.103 191 F CA 1.145 59.254 58.000 0.182 0.000 1.248 191 F CB -0.383 38.703 39.000 0.144 0.000 0.999 191 F HN 0.123 nan 8.300 nan 0.000 0.475 192 L N 0.406 121.537 121.223 -0.154 0.000 2.083 192 L HA -0.240 4.101 4.340 0.001 0.000 0.209 192 L C 2.250 178.933 176.870 -0.310 0.000 1.083 192 L CA 1.666 56.217 54.840 -0.481 0.000 0.752 192 L CB -0.952 40.339 42.059 -1.280 0.000 0.899 192 L HN 0.273 nan 8.230 nan 0.000 0.433 193 N N 0.321 118.935 118.700 -0.144 0.000 2.104 193 N HA -0.284 4.457 4.740 0.001 0.000 0.190 193 N C 1.763 177.264 175.510 -0.015 0.000 1.024 193 N CA 1.542 54.621 53.050 0.049 0.000 0.853 193 N CB -0.242 38.357 38.487 0.186 0.000 1.008 193 N HN 0.259 nan 8.380 nan 0.000 0.424 194 F N 0.272 120.089 119.950 -0.222 0.000 2.146 194 F HA -0.023 4.505 4.527 0.001 0.000 0.298 194 F C 1.983 177.630 175.800 -0.256 0.000 1.096 194 F CA 0.788 58.546 58.000 -0.404 0.000 1.275 194 F CB -0.551 38.256 39.000 -0.323 0.000 1.008 194 F HN 0.152 nan 8.300 nan 0.000 0.480 195 L N -0.296 120.808 121.223 -0.198 0.000 2.042 195 L HA -0.191 4.150 4.340 0.001 0.000 0.210 195 L C 1.967 178.707 176.870 -0.217 0.000 1.076 195 L CA 1.917 56.601 54.840 -0.260 0.000 0.749 195 L CB -1.328 40.468 42.059 -0.437 0.000 0.893 195 L HN 0.123 nan 8.230 nan 0.000 0.432 196 F N -0.040 119.720 119.950 -0.316 0.000 2.293 196 F HA -0.109 4.419 4.527 0.001 0.000 0.300 196 F C 2.440 178.086 175.800 -0.258 0.000 1.086 196 F CA 1.332 59.185 58.000 -0.245 0.000 1.375 196 F CB -0.586 38.321 39.000 -0.156 0.000 1.045 196 F HN 0.115 nan 8.300 nan 0.000 0.516 197 K N 0.491 120.788 120.400 -0.171 0.000 2.026 197 K HA -0.110 4.210 4.320 0.001 0.000 0.208 197 K C 1.987 178.343 176.600 -0.406 0.000 1.048 197 K CA 1.351 57.500 56.287 -0.231 0.000 0.929 197 K CB -0.635 31.661 32.500 -0.341 0.000 0.713 197 K HN 0.081 nan 8.250 nan 0.000 0.439 198 V N 0.991 120.442 119.914 -0.771 0.000 2.295 198 V HA -0.241 3.880 4.120 0.001 0.000 0.246 198 V C 2.342 178.114 176.094 -0.538 0.000 1.049 198 V CA 2.066 63.713 62.300 -1.088 0.000 1.024 198 V CB -0.478 30.809 31.823 -0.894 0.000 0.648 198 V HN 0.311 nan 8.190 nan 0.000 0.447 199 R N 0.049 120.317 120.500 -0.387 0.000 2.083 199 R HA -0.165 4.176 4.340 0.001 0.000 0.237 199 R C 2.216 178.399 176.300 -0.196 0.000 1.137 199 R CA 1.724 57.646 56.100 -0.298 0.000 0.951 199 R CB -0.342 29.694 30.300 -0.441 0.000 0.851 199 R HN 0.611 nan 8.270 nan 0.000 0.434 200 E N 0.411 120.513 120.200 -0.163 0.000 2.418 200 E HA -0.099 4.252 4.350 0.001 0.000 0.197 200 E C 1.801 178.399 176.600 -0.004 0.000 1.026 200 E CA 1.109 57.473 56.400 -0.060 0.000 0.862 200 E CB 0.101 29.791 29.700 -0.015 0.000 0.799 200 E HN 0.352 nan 8.360 nan 0.000 0.518 201 S N -0.538 115.162 115.700 0.001 0.000 2.489 201 S HA 0.043 4.514 4.470 0.001 0.000 0.228 201 S C 1.757 176.409 174.600 0.086 0.000 0.995 201 S CA 0.621 58.884 58.200 0.106 0.000 0.934 201 S CB 0.173 63.559 63.200 0.309 0.000 0.771 201 S HN 0.348 nan 8.310 nan 0.000 0.522 202 G N 0.465 109.290 108.800 0.042 0.000 2.176 202 G HA2 -0.293 3.667 3.960 0.001 0.000 0.253 202 G HA3 -0.293 3.667 3.960 0.001 0.000 0.253 202 G C 0.925 175.907 174.900 0.137 0.000 0.979 202 G CA 0.454 45.605 45.100 0.084 0.000 0.641 202 G HN 0.597 nan 8.290 nan 0.000 0.530 203 S N -0.201 115.541 115.700 0.070 0.000 2.442 203 S HA 0.076 4.547 4.470 0.001 0.000 0.236 203 S C 2.036 176.681 174.600 0.074 0.000 1.007 203 S CA 1.215 59.448 58.200 0.055 0.000 0.965 203 S CB -0.116 63.131 63.200 0.078 0.000 0.773 203 S HN 0.536 nan 8.310 nan 0.000 0.504 204 L N 0.889 122.129 121.223 0.027 0.000 2.592 204 L HA 0.207 4.548 4.340 0.001 0.000 0.227 204 L C 1.094 177.952 176.870 -0.019 0.000 1.127 204 L CA -0.228 54.602 54.840 -0.017 0.000 0.884 204 L CB -0.223 41.797 42.059 -0.065 0.000 1.065 204 L HN 0.136 nan 8.230 nan 0.000 0.457 205 S N 1.602 117.325 115.700 0.038 0.000 2.558 205 S HA 0.049 4.520 4.470 0.001 0.000 0.288 205 S C -0.987 173.559 174.600 -0.091 0.000 1.318 205 S CA -1.024 57.149 58.200 -0.045 0.000 1.056 205 S CB 0.675 63.814 63.200 -0.101 0.000 0.853 205 S HN 0.078 nan 8.310 nan 0.000 0.505 206 P HA -0.040 nan 4.420 nan 0.000 0.228 206 P C 0.605 177.821 177.300 -0.140 0.000 1.151 206 P CA 0.659 63.691 63.100 -0.113 0.000 0.770 206 P CB 0.151 31.793 31.700 -0.097 0.000 0.786 207 E N -0.620 119.443 120.200 -0.228 0.000 2.427 207 E HA -0.045 4.306 4.350 0.001 0.000 0.196 207 E C 0.469 176.875 176.600 -0.323 0.000 1.028 207 E CA 0.545 56.772 56.400 -0.288 0.000 0.864 207 E CB -0.382 29.107 29.700 -0.352 0.000 0.813 207 E HN 0.586 nan 8.360 nan 0.000 0.514 208 H N -1.187 117.847 119.070 -0.060 0.000 2.630 208 H HA 0.501 5.058 4.556 0.001 0.000 0.343 208 H C 0.757 176.038 175.328 -0.078 0.000 1.232 208 H CA -0.512 55.496 56.048 -0.066 0.000 1.294 208 H CB 1.016 30.747 29.762 -0.052 0.000 1.746 208 H HN 0.008 nan 8.280 nan 0.000 0.593 209 G N 0.486 109.326 108.800 0.067 0.000 2.684 209 G HA2 0.156 4.116 3.960 0.001 0.000 0.255 209 G HA3 0.156 4.116 3.960 0.001 0.000 0.255 209 G C -2.268 172.619 174.900 -0.022 0.000 1.219 209 G CA -1.052 44.040 45.100 -0.014 0.000 0.901 209 G HN 0.410 nan 8.290 nan 0.000 0.548 210 P HA 0.068 nan 4.420 nan 0.000 0.268 210 P C 0.337 177.613 177.300 -0.040 0.000 1.204 210 P CA -0.194 62.859 63.100 -0.079 0.000 0.768 210 P CB 1.138 32.785 31.700 -0.089 0.000 0.842 211 V N 4.630 124.534 119.914 -0.017 0.000 2.763 211 V HA -0.029 4.092 4.120 0.001 0.000 0.306 211 V C 0.019 176.152 176.094 0.065 0.000 1.059 211 V CA 0.156 62.484 62.300 0.047 0.000 1.138 211 V CB 0.764 32.649 31.823 0.103 0.000 0.940 211 V HN 0.216 nan 8.190 nan 0.000 0.489 212 V N 7.278 127.220 119.914 0.046 0.000 2.407 212 V HA 0.384 4.505 4.120 0.001 0.000 0.278 212 V C -0.046 176.102 176.094 0.089 0.000 1.037 212 V CA -0.281 62.037 62.300 0.030 0.000 0.900 212 V CB 1.433 33.208 31.823 -0.081 0.000 0.983 212 V HN 0.675 nan 8.190 nan 0.000 0.459 213 V N 5.679 125.643 119.914 0.083 0.000 2.495 213 V HA 0.631 4.751 4.120 0.001 0.000 0.298 213 V C -0.547 175.580 176.094 0.055 0.000 1.031 213 V CA -0.591 61.716 62.300 0.013 0.000 0.871 213 V CB 1.641 33.461 31.823 -0.005 0.000 0.988 213 V HN 1.173 nan 8.190 nan 0.000 0.432 214 H N 2.312 121.334 119.070 -0.080 0.000 3.012 214 H HA 0.800 5.357 4.556 0.002 0.000 0.367 214 H C -0.245 175.004 175.328 -0.132 0.000 1.211 214 H CA -0.393 55.602 56.048 -0.088 0.000 1.139 214 H CB 1.391 31.118 29.762 -0.058 0.000 1.838 214 H HN 0.715 nan 8.280 nan 0.000 0.550 215 C N 0.516 119.750 119.300 -0.110 0.000 3.570 215 C HA 0.608 5.068 4.460 0.001 0.000 0.117 215 C C 2.005 177.049 174.990 0.091 0.000 2.588 215 C CA 0.221 59.146 59.018 -0.156 0.000 1.911 215 C CB 0.807 28.365 27.740 -0.303 0.000 3.282 215 C HN 0.828 nan 8.230 nan 0.000 0.406 216 S N 0.264 115.974 115.700 0.018 0.000 2.355 216 S HA 0.181 4.651 4.470 0.001 0.000 0.216 216 S C 1.890 176.617 174.600 0.212 0.000 1.037 216 S CA 1.318 59.600 58.200 0.137 0.000 0.955 216 S CB -0.697 62.600 63.200 0.163 0.000 0.877 216 S HN 0.967 nan 8.310 nan 0.000 0.488 217 A N -0.383 122.490 122.820 0.087 0.000 2.095 217 A HA 0.506 4.827 4.320 0.001 0.000 0.212 217 A C 1.564 179.152 177.584 0.007 0.000 1.162 217 A CA 0.939 53.019 52.037 0.072 0.000 0.753 217 A CB -0.765 18.094 19.000 -0.235 0.000 0.840 217 A HN 1.354 nan 8.150 nan 0.000 0.468 218 G N -0.246 108.529 108.800 -0.042 0.000 2.160 218 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 218 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 218 G C 0.618 175.472 174.900 -0.077 0.000 1.022 218 G CA 0.851 45.924 45.100 -0.044 0.000 0.741 218 G HN 1.361 nan 8.290 nan 0.000 0.508 219 I N -5.083 115.413 120.570 -0.123 0.000 4.738 219 I HA 0.438 4.609 4.170 0.001 0.000 0.315 219 I C 1.881 177.920 176.117 -0.130 0.000 1.214 219 I CA 0.820 62.058 61.300 -0.103 0.000 1.337 219 I CB -0.393 37.557 38.000 -0.083 0.000 1.433 219 I HN 0.071 nan 8.210 nan 0.000 0.472 220 G N 1.896 110.561 108.800 -0.224 0.000 2.605 220 G HA2 -0.035 3.926 3.960 0.001 0.000 0.215 220 G HA3 -0.035 3.926 3.960 0.001 0.000 0.215 220 G C 1.607 176.324 174.900 -0.305 0.000 1.279 220 G CA 0.665 45.607 45.100 -0.263 0.000 0.831 220 G HN 0.205 nan 8.290 nan 0.000 0.560 221 R N 0.297 120.480 120.500 -0.530 0.000 2.081 221 R HA -0.008 4.333 4.340 0.001 0.000 0.235 221 R C 3.051 179.018 176.300 -0.555 0.000 1.131 221 R CA 1.393 56.955 56.100 -0.898 0.000 0.960 221 R CB -0.366 29.041 30.300 -1.487 0.000 0.856 221 R HN 0.300 nan 8.270 nan 0.000 0.436 222 S N -0.000 115.485 115.700 -0.358 0.000 2.370 222 S HA -0.127 4.344 4.470 0.001 0.000 0.226 222 S C 2.034 176.615 174.600 -0.033 0.000 1.033 222 S CA 1.398 59.499 58.200 -0.166 0.000 1.011 222 S CB -0.480 62.639 63.200 -0.135 0.000 0.852 222 S HN 0.633 nan 8.310 nan 0.000 0.457 223 G N 1.155 109.923 108.800 -0.054 0.000 2.418 223 G HA2 -0.187 3.774 3.960 0.001 0.000 0.217 223 G HA3 -0.187 3.774 3.960 0.001 0.000 0.217 223 G C 1.457 176.390 174.900 0.055 0.000 1.158 223 G CA 1.486 46.587 45.100 0.002 0.000 0.771 223 G HN 0.491 nan 8.290 nan 0.000 0.545 224 T N 0.685 115.289 114.554 0.083 0.000 2.708 224 T HA -0.120 4.231 4.350 0.001 0.000 0.266 224 T C 1.925 176.793 174.700 0.279 0.000 1.037 224 T CA 1.132 63.341 62.100 0.182 0.000 1.146 224 T CB -0.321 68.729 68.868 0.303 0.000 0.865 224 T HN 0.259 nan 8.240 nan 0.000 0.435 225 F N 1.336 121.453 119.950 0.278 0.000 2.095 225 F HA -0.207 4.321 4.527 0.001 0.000 0.298 225 F C 2.431 178.337 175.800 0.176 0.000 1.104 225 F CA 1.131 59.395 58.000 0.441 0.000 1.232 225 F CB -0.570 38.637 39.000 0.345 0.000 0.987 225 F HN 0.163 nan 8.300 nan 0.000 0.475 226 C N -0.082 119.262 119.300 0.074 0.000 2.457 226 C HA -0.077 4.384 4.460 0.001 0.000 0.278 226 C C 2.604 177.449 174.990 -0.241 0.000 1.309 226 C CA 0.624 59.427 59.018 -0.359 0.000 1.735 226 C CB -1.351 26.027 27.740 -0.603 0.000 1.992 226 C HN 0.644 nan 8.230 nan 0.000 0.493 227 L N 2.194 123.371 121.223 -0.077 0.000 2.012 227 L HA -0.067 4.273 4.340 0.001 0.000 0.210 227 L C 2.600 179.452 176.870 -0.030 0.000 1.073 227 L CA 2.471 57.296 54.840 -0.024 0.000 0.748 227 L CB -1.029 41.045 42.059 0.025 0.000 0.891 227 L HN 0.266 nan 8.230 nan 0.000 0.431 228 A N -0.791 122.015 122.820 -0.024 0.000 1.883 228 A HA -0.303 4.018 4.320 0.001 0.000 0.217 228 A C 2.108 179.683 177.584 -0.016 0.000 1.186 228 A CA 2.036 54.066 52.037 -0.011 0.000 0.624 228 A CB -1.133 17.904 19.000 0.062 0.000 0.822 228 A HN 0.609 nan 8.150 nan 0.000 0.444 229 D N -1.289 119.055 120.400 -0.092 0.000 2.097 229 D HA -0.112 4.528 4.640 0.001 0.000 0.195 229 D C 1.966 178.280 176.300 0.024 0.000 0.989 229 D CA 1.999 55.945 54.000 -0.091 0.000 0.827 229 D CB -0.215 40.480 40.800 -0.175 0.000 0.966 229 D HN 0.336 nan 8.370 nan 0.000 0.456 230 T N -0.922 113.672 114.554 0.067 0.000 2.708 230 T HA -0.171 4.179 4.350 0.001 0.000 0.266 230 T C 2.186 176.920 174.700 0.056 0.000 1.037 230 T CA 1.283 63.452 62.100 0.116 0.000 1.146 230 T CB -0.646 68.307 68.868 0.142 0.000 0.865 230 T HN 0.303 nan 8.240 nan 0.000 0.435 231 C N 0.880 120.195 119.300 0.024 0.000 2.429 231 C HA 0.042 4.503 4.460 0.001 0.000 0.277 231 C C 2.699 177.700 174.990 0.019 0.000 1.262 231 C CA 0.398 59.421 59.018 0.008 0.000 1.733 231 C CB -1.377 26.344 27.740 -0.031 0.000 2.010 231 C HN 0.521 nan 8.230 nan 0.000 0.483 232 L N -0.018 121.222 121.223 0.027 0.000 2.046 232 L HA -0.163 4.177 4.340 0.001 0.000 0.208 232 L C 2.623 179.522 176.870 0.050 0.000 1.077 232 L CA 1.169 56.042 54.840 0.055 0.000 0.747 232 L CB -0.633 41.473 42.059 0.078 0.000 0.896 232 L HN 0.411 nan 8.230 nan 0.000 0.432 233 L N -0.650 120.593 121.223 0.032 0.000 1.994 233 L HA -0.249 4.092 4.340 0.001 0.000 0.208 233 L C 2.611 179.495 176.870 0.024 0.000 1.071 233 L CA 1.230 56.083 54.840 0.023 0.000 0.745 233 L CB -0.148 41.922 42.059 0.018 0.000 0.892 233 L HN 0.241 nan 8.230 nan 0.000 0.431 234 L N -0.459 120.781 121.223 0.028 0.000 1.990 234 L HA -0.339 4.002 4.340 0.001 0.000 0.213 234 L C 2.589 179.473 176.870 0.023 0.000 1.072 234 L CA 2.231 57.086 54.840 0.025 0.000 0.755 234 L CB -1.213 40.863 42.059 0.029 0.000 0.889 234 L HN 0.439 nan 8.230 nan 0.000 0.432 235 M N -0.879 118.738 119.600 0.027 0.000 2.108 235 M HA -0.255 4.226 4.480 0.001 0.000 0.261 235 M C 1.901 178.218 176.300 0.029 0.000 1.066 235 M CA 2.058 57.376 55.300 0.029 0.000 1.107 235 M CB -0.225 32.397 32.600 0.036 0.000 1.356 235 M HN 0.169 nan 8.290 nan 0.000 0.406 236 D N 0.421 120.842 120.400 0.035 0.000 2.097 236 D HA -0.191 4.449 4.640 0.001 0.000 0.195 236 D C 1.867 178.175 176.300 0.013 0.000 0.989 236 D CA 1.370 55.388 54.000 0.030 0.000 0.827 236 D CB -0.085 40.739 40.800 0.041 0.000 0.966 236 D HN 0.231 nan 8.370 nan 0.000 0.456 237 K N 0.508 120.914 120.400 0.011 0.000 2.097 237 K HA -0.042 4.279 4.320 0.001 0.000 0.206 237 K C 1.923 178.525 176.600 0.003 0.000 1.049 237 K CA 1.235 57.524 56.287 0.004 0.000 0.933 237 K CB -0.013 32.489 32.500 0.003 0.000 0.717 237 K HN 0.063 nan 8.250 nan 0.000 0.442 238 R N 0.042 120.546 120.500 0.007 0.000 2.280 238 R HA 0.172 4.512 4.340 0.001 0.000 0.195 238 R C -0.159 176.143 176.300 0.004 0.000 0.935 238 R CA -0.051 56.053 56.100 0.006 0.000 1.033 238 R CB 0.304 30.610 30.300 0.010 0.000 0.964 238 R HN -0.074 nan 8.270 nan 0.000 0.489 239 K N 1.983 122.385 120.400 0.004 0.000 3.278 239 K HA -0.191 4.129 4.320 0.001 0.000 0.270 239 K C -0.922 175.681 176.600 0.004 0.000 0.955 239 K CA 0.972 57.260 56.287 0.000 0.000 0.723 239 K CB -1.371 31.124 32.500 -0.009 0.000 1.382 239 K HN 0.318 nan 8.250 nan 0.000 0.461 240 D N -1.008 119.398 120.400 0.011 0.000 2.337 240 D HA 0.259 4.900 4.640 0.001 0.000 0.238 240 D C -2.051 174.260 176.300 0.018 0.000 1.331 240 D CA -1.723 52.285 54.000 0.013 0.000 0.967 240 D CB 1.290 42.097 40.800 0.011 0.000 1.382 240 D HN -0.173 nan 8.370 nan 0.000 0.549 241 P HA -0.072 nan 4.420 nan 0.000 0.218 241 P C 1.143 178.456 177.300 0.022 0.000 1.148 241 P CA 0.763 63.877 63.100 0.023 0.000 0.822 241 P CB 0.398 32.114 31.700 0.027 0.000 0.784 242 S N -0.866 114.848 115.700 0.023 0.000 2.515 242 S HA -0.058 4.413 4.470 0.001 0.000 0.231 242 S C 1.779 176.395 174.600 0.025 0.000 0.987 242 S CA 1.154 59.370 58.200 0.027 0.000 0.936 242 S CB -0.760 62.456 63.200 0.026 0.000 0.766 242 S HN 0.312 nan 8.310 nan 0.000 0.528 243 S N 0.258 115.971 115.700 0.022 0.000 2.558 243 S HA 0.163 4.633 4.470 0.001 0.000 0.217 243 S C 0.495 175.108 174.600 0.022 0.000 0.975 243 S CA -0.324 57.888 58.200 0.021 0.000 0.912 243 S CB -0.101 63.111 63.200 0.019 0.000 0.776 243 S HN 0.217 nan 8.310 nan 0.000 0.526 244 V N 2.541 122.466 119.914 0.018 0.000 2.432 244 V HA 0.417 4.538 4.120 0.001 0.000 0.275 244 V C -1.072 175.027 176.094 0.008 0.000 1.043 244 V CA -0.676 61.631 62.300 0.011 0.000 0.925 244 V CB 1.272 33.094 31.823 -0.000 0.000 0.985 244 V HN 0.329 nan 8.190 nan 0.000 0.466 245 D N 5.976 126.386 120.400 0.017 0.000 2.473 245 D HA 0.295 4.936 4.640 0.001 0.000 0.226 245 D C 1.147 177.455 176.300 0.013 0.000 1.089 245 D CA -0.216 53.800 54.000 0.027 0.000 0.883 245 D CB 1.025 41.851 40.800 0.044 0.000 1.029 245 D HN 0.557 nan 8.370 nan 0.000 0.517 246 I N 2.690 123.235 120.570 -0.043 0.000 2.163 246 I HA -0.309 3.862 4.170 0.001 0.000 0.243 246 I C 2.191 178.323 176.117 0.024 0.000 1.085 246 I CA 1.016 62.260 61.300 -0.095 0.000 1.347 246 I CB -0.043 37.718 38.000 -0.398 0.000 1.044 246 I HN 0.302 nan 8.210 nan 0.000 0.408 247 K N 0.714 121.174 120.400 0.100 0.000 2.097 247 K HA -0.212 4.109 4.320 0.001 0.000 0.206 247 K C 2.200 178.864 176.600 0.108 0.000 1.049 247 K CA 1.222 57.597 56.287 0.147 0.000 0.933 247 K CB -0.174 32.431 32.500 0.175 0.000 0.717 247 K HN 0.241 nan 8.250 nan 0.000 0.442 248 K N 1.012 121.464 120.400 0.085 0.000 2.097 248 K HA -0.094 4.227 4.320 0.001 0.000 0.205 248 K C 1.972 178.624 176.600 0.087 0.000 1.050 248 K CA 0.860 57.194 56.287 0.078 0.000 0.938 248 K CB 0.146 32.685 32.500 0.065 0.000 0.718 248 K HN -0.069 nan 8.250 nan 0.000 0.442 249 V N 1.588 121.549 119.914 0.079 0.000 2.358 249 V HA -0.238 3.883 4.120 0.001 0.000 0.246 249 V C 2.221 178.382 176.094 0.113 0.000 1.047 249 V CA 1.291 63.645 62.300 0.090 0.000 1.035 249 V CB -0.368 31.492 31.823 0.063 0.000 0.658 249 V HN 0.334 nan 8.190 nan 0.000 0.452 250 L N -0.299 120.989 121.223 0.107 0.000 2.046 250 L HA -0.137 4.204 4.340 0.001 0.000 0.208 250 L C 2.172 179.127 176.870 0.141 0.000 1.077 250 L CA 1.860 56.776 54.840 0.126 0.000 0.747 250 L CB -0.600 41.543 42.059 0.140 0.000 0.896 250 L HN 0.200 nan 8.230 nan 0.000 0.432 251 L N -0.685 120.613 121.223 0.125 0.000 2.046 251 L HA -0.204 4.137 4.340 0.001 0.000 0.208 251 L C 2.574 179.529 176.870 0.141 0.000 1.077 251 L CA 1.436 56.346 54.840 0.116 0.000 0.747 251 L CB -0.518 41.593 42.059 0.087 0.000 0.896 251 L HN 0.345 nan 8.230 nan 0.000 0.432 252 E N 0.512 120.806 120.200 0.156 0.000 2.058 252 E HA -0.250 4.100 4.350 0.001 0.000 0.194 252 E C 2.214 179.013 176.600 0.332 0.000 0.997 252 E CA 1.658 58.183 56.400 0.208 0.000 0.801 252 E CB -0.168 29.655 29.700 0.205 0.000 0.746 252 E HN 0.314 nan 8.360 nan 0.000 0.450 253 M N -0.332 119.454 119.600 0.309 0.000 2.159 253 M HA -0.110 4.371 4.480 0.001 0.000 0.263 253 M C 2.235 178.774 176.300 0.399 0.000 1.063 253 M CA 1.438 56.963 55.300 0.376 0.000 1.110 253 M CB -0.156 32.575 32.600 0.219 0.000 1.374 253 M HN 0.015 nan 8.290 nan 0.000 0.411 254 R N 0.173 120.843 120.500 0.284 0.000 2.316 254 R HA -0.059 4.282 4.340 0.001 0.000 0.202 254 R C 1.744 178.268 176.300 0.373 0.000 1.029 254 R CA 0.655 56.925 56.100 0.285 0.000 1.018 254 R CB -0.095 30.326 30.300 0.202 0.000 0.888 254 R HN 0.413 nan 8.270 nan 0.000 0.471 255 K N -0.504 120.054 120.400 0.262 0.000 2.283 255 K HA -0.094 4.226 4.320 0.001 0.000 0.202 255 K C 0.925 177.622 176.600 0.162 0.000 1.048 255 K CA 1.130 57.505 56.287 0.146 0.000 0.948 255 K CB 0.125 32.469 32.500 -0.260 0.000 0.742 255 K HN 0.147 nan 8.250 nan 0.000 0.458 256 F N -0.268 119.956 119.950 0.456 0.000 2.694 256 F HA 0.223 4.751 4.527 0.001 0.000 0.292 256 F C 0.692 176.624 175.800 0.221 0.000 1.121 256 F CA -0.342 57.857 58.000 0.331 0.000 1.352 256 F CB 0.647 39.758 39.000 0.186 0.000 1.107 256 F HN -0.219 nan 8.300 nan 0.000 0.597 257 R N 1.117 121.804 120.500 0.311 0.000 2.561 257 R HA 0.397 4.738 4.340 0.001 0.000 0.266 257 R C -0.777 175.459 176.300 -0.108 0.000 1.091 257 R CA -0.743 55.279 56.100 -0.131 0.000 0.927 257 R CB 1.402 31.672 30.300 -0.050 0.000 1.240 257 R HN 0.110 nan 8.270 nan 0.000 0.449 258 M N 2.114 121.452 119.600 -0.436 0.000 2.245 258 M HA 0.353 4.834 4.480 0.001 0.000 0.330 258 M C 0.906 177.198 176.300 -0.014 0.000 1.098 258 M CA 1.327 56.574 55.300 -0.088 0.000 1.172 258 M CB 0.658 33.186 32.600 -0.119 0.000 1.467 258 M HN 0.829 nan 8.290 nan 0.000 0.454 259 G N 2.131 110.965 108.800 0.057 0.000 2.166 259 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 259 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 259 G C -0.014 174.927 174.900 0.068 0.000 0.986 259 G CA 0.227 45.363 45.100 0.059 0.000 0.683 259 G HN 0.795 nan 8.290 nan 0.000 0.527 260 L N 0.538 121.806 121.223 0.075 0.000 2.628 260 L HA 0.283 4.624 4.340 0.001 0.000 0.274 260 L C 1.364 178.306 176.870 0.120 0.000 1.209 260 L CA 0.374 55.258 54.840 0.073 0.000 0.930 260 L CB -0.077 42.036 42.059 0.089 0.000 1.183 260 L HN 0.363 nan 8.230 nan 0.000 0.492 261 I N 2.320 122.939 120.570 0.081 0.000 8.263 261 I HA -0.260 3.911 4.170 0.001 0.000 0.126 261 I C 0.460 176.679 176.117 0.171 0.000 1.853 261 I CA 0.155 61.521 61.300 0.109 0.000 2.038 261 I CB -0.195 37.916 38.000 0.186 0.000 3.798 261 I HN 0.762 nan 8.210 nan 0.000 0.169 262 Q N 4.796 124.609 119.800 0.021 0.000 2.392 262 Q HA 0.136 4.477 4.340 0.001 0.000 0.219 262 Q C 0.565 176.522 176.000 -0.072 0.000 0.895 262 Q CA 1.670 57.502 55.803 0.047 0.000 0.929 262 Q CB 0.607 29.296 28.738 -0.081 0.000 1.077 262 Q HN 0.814 nan 8.270 nan 0.000 0.532 263 T N -4.495 109.854 114.554 -0.341 0.000 2.906 263 T HA 0.749 5.100 4.350 0.001 0.000 0.295 263 T C 0.719 174.905 174.700 -0.857 0.000 1.075 263 T CA -0.386 61.392 62.100 -0.536 0.000 1.005 263 T CB 1.264 70.028 68.868 -0.173 0.000 1.136 263 T HN -0.014 nan 8.240 nan 0.000 0.498 264 A N 0.624 123.016 122.820 -0.712 0.000 1.972 264 A HA -0.017 4.303 4.320 0.001 0.000 0.219 264 A C 1.885 179.334 177.584 -0.225 0.000 1.169 264 A CA 2.048 53.886 52.037 -0.332 0.000 0.635 264 A CB -1.151 17.857 19.000 0.013 0.000 0.810 264 A HN 0.941 nan 8.150 nan 0.000 0.446 265 D N -0.845 119.423 120.400 -0.220 0.000 2.183 265 D HA -0.098 4.543 4.640 0.001 0.000 0.203 265 D C 2.145 178.350 176.300 -0.158 0.000 0.969 265 D CA 1.111 54.980 54.000 -0.219 0.000 0.842 265 D CB -0.141 40.574 40.800 -0.142 0.000 0.957 265 D HN 0.574 nan 8.370 nan 0.000 0.484 266 Q N -0.540 119.187 119.800 -0.121 0.000 2.119 266 Q HA -0.115 4.226 4.340 0.001 0.000 0.201 266 Q C 2.080 178.097 176.000 0.028 0.000 0.972 266 Q CA 0.716 56.504 55.803 -0.025 0.000 0.847 266 Q CB -0.054 28.672 28.738 -0.019 0.000 0.903 266 Q HN 0.293 nan 8.270 nan 0.000 0.433 267 L N 0.952 122.168 121.223 -0.011 0.000 2.017 267 L HA -0.180 4.161 4.340 0.001 0.000 0.208 267 L C 2.392 179.297 176.870 0.058 0.000 1.073 267 L CA 1.791 56.711 54.840 0.133 0.000 0.745 267 L CB -0.416 41.812 42.059 0.282 0.000 0.894 267 L HN 0.032 nan 8.230 nan 0.000 0.432 268 R N -1.340 118.927 120.500 -0.389 0.000 2.091 268 R HA -0.263 4.078 4.340 0.001 0.000 0.238 268 R C 2.373 178.556 176.300 -0.194 0.000 1.136 268 R CA 2.101 57.676 56.100 -0.875 0.000 0.959 268 R CB -0.666 28.764 30.300 -1.450 0.000 0.856 268 R HN 0.460 nan 8.270 nan 0.000 0.437 269 F N 1.155 120.959 119.950 -0.243 0.000 2.216 269 F HA -0.141 4.386 4.527 0.001 0.000 0.300 269 F C 2.167 177.849 175.800 -0.196 0.000 1.085 269 F CA 1.680 59.550 58.000 -0.216 0.000 1.326 269 F CB -0.134 38.703 39.000 -0.272 0.000 1.027 269 F HN -0.007 nan 8.300 nan 0.000 0.497 270 S N -0.360 115.346 115.700 0.010 0.000 2.370 270 S HA -0.239 4.232 4.470 0.001 0.000 0.226 270 S C 1.726 176.257 174.600 -0.114 0.000 1.033 270 S CA 1.593 59.752 58.200 -0.067 0.000 1.011 270 S CB -0.741 62.491 63.200 0.053 0.000 0.852 270 S HN 0.474 nan 8.310 nan 0.000 0.457 271 Y N 1.238 121.480 120.300 -0.097 0.000 2.097 271 Y HA -0.118 4.433 4.550 0.001 0.000 0.282 271 Y C 2.244 177.965 175.900 -0.298 0.000 1.152 271 Y CA 0.799 58.867 58.100 -0.054 0.000 1.136 271 Y CB -0.725 37.896 38.460 0.268 0.000 0.975 271 Y HN 0.127 nan 8.280 nan 0.000 0.498 272 L N -0.277 120.768 121.223 -0.297 0.000 1.990 272 L HA -0.288 4.053 4.340 0.001 0.000 0.213 272 L C 2.546 179.108 176.870 -0.512 0.000 1.072 272 L CA 2.126 56.656 54.840 -0.517 0.000 0.755 272 L CB -1.638 40.049 42.059 -0.620 0.000 0.889 272 L HN 0.246 nan 8.230 nan 0.000 0.432 273 A N -1.392 121.026 122.820 -0.671 0.000 1.877 273 A HA -0.151 4.170 4.320 0.001 0.000 0.216 273 A C 2.374 179.801 177.584 -0.262 0.000 1.186 273 A CA 1.975 53.692 52.037 -0.532 0.000 0.620 273 A CB -0.906 17.722 19.000 -0.619 0.000 0.822 273 A HN 0.241 nan 8.150 nan 0.000 0.443 274 V N 0.093 119.882 119.914 -0.208 0.000 2.307 274 V HA -0.241 3.880 4.120 0.001 0.000 0.245 274 V C 2.419 178.469 176.094 -0.073 0.000 1.045 274 V CA 1.906 64.143 62.300 -0.105 0.000 1.024 274 V CB -0.691 31.060 31.823 -0.120 0.000 0.651 274 V HN 0.560 nan 8.190 nan 0.000 0.449 275 I N 0.227 120.729 120.570 -0.114 0.000 2.163 275 I HA -0.271 3.900 4.170 0.001 0.000 0.243 275 I C 2.633 178.727 176.117 -0.038 0.000 1.085 275 I CA 1.985 63.237 61.300 -0.080 0.000 1.347 275 I CB -0.276 37.639 38.000 -0.141 0.000 1.044 275 I HN 0.369 nan 8.210 nan 0.000 0.408 276 E N 1.275 121.430 120.200 -0.075 0.000 2.072 276 E HA -0.137 4.213 4.350 0.001 0.000 0.191 276 E C 2.160 178.864 176.600 0.172 0.000 0.985 276 E CA 1.570 57.982 56.400 0.020 0.000 0.801 276 E CB -0.528 29.125 29.700 -0.078 0.000 0.750 276 E HN 0.371 nan 8.360 nan 0.000 0.452 277 G N 0.154 108.999 108.800 0.073 0.000 2.448 277 G HA2 -0.211 3.749 3.960 0.001 0.000 0.219 277 G HA3 -0.211 3.749 3.960 0.001 0.000 0.219 277 G C 1.654 176.759 174.900 0.342 0.000 1.127 277 G CA 0.817 46.057 45.100 0.234 0.000 0.766 277 G HN 0.435 nan 8.290 nan 0.000 0.552 278 A N 0.935 123.872 122.820 0.194 0.000 2.024 278 A HA -0.043 4.278 4.320 0.001 0.000 0.220 278 A C 2.282 179.966 177.584 0.168 0.000 1.164 278 A CA 1.909 54.040 52.037 0.157 0.000 0.643 278 A CB -0.309 18.739 19.000 0.080 0.000 0.806 278 A HN 0.425 nan 8.150 nan 0.000 0.451 279 K N -1.468 119.049 120.400 0.195 0.000 2.032 279 K HA -0.148 4.173 4.320 0.001 0.000 0.209 279 K C 1.790 178.479 176.600 0.148 0.000 1.048 279 K CA 1.660 58.033 56.287 0.143 0.000 0.927 279 K CB -0.381 32.202 32.500 0.138 0.000 0.712 279 K HN 0.537 nan 8.250 nan 0.000 0.441 280 F N 2.087 122.114 119.950 0.127 0.000 2.102 280 F HA -0.198 4.330 4.527 0.001 0.000 0.298 280 F C 1.891 177.773 175.800 0.137 0.000 1.105 280 F CA 1.152 59.218 58.000 0.110 0.000 1.239 280 F CB -0.073 39.073 39.000 0.242 0.000 0.991 280 F HN -0.137 nan 8.300 nan 0.000 0.474 281 I N 0.466 121.170 120.570 0.223 0.000 2.194 281 I HA -0.293 3.877 4.170 0.001 0.000 0.246 281 I C 1.832 177.899 176.117 -0.083 0.000 1.093 281 I CA 1.412 62.750 61.300 0.064 0.000 1.355 281 I CB -1.273 36.820 38.000 0.155 0.000 1.046 281 I HN 0.270 nan 8.210 nan 0.000 0.413 282 M N -0.054 119.520 119.600 -0.044 0.000 2.530 282 M HA 0.255 4.735 4.480 0.001 0.000 0.231 282 M C 1.238 177.480 176.300 -0.098 0.000 1.180 282 M CA 0.275 55.541 55.300 -0.056 0.000 0.985 282 M CB -0.810 31.782 32.600 -0.014 0.000 1.623 282 M HN 0.436 nan 8.290 nan 0.000 0.475 283 G N 0.624 109.314 108.800 -0.184 0.000 2.138 283 G HA2 -0.177 3.784 3.960 0.001 0.000 0.193 283 G HA3 -0.177 3.784 3.960 0.001 0.000 0.193 283 G C -0.210 174.600 174.900 -0.151 0.000 0.998 283 G CA -0.147 44.838 45.100 -0.191 0.000 0.668 283 G HN 0.451 nan 8.290 nan 0.000 0.516 284 D N 1.260 121.582 120.400 -0.130 0.000 2.336 284 D HA 0.472 5.113 4.640 0.001 0.000 0.249 284 D C 1.641 177.890 176.300 -0.084 0.000 1.213 284 D CA 0.388 54.336 54.000 -0.086 0.000 0.870 284 D CB 0.898 41.665 40.800 -0.055 0.000 1.076 284 D HN 0.285 nan 8.370 nan 0.000 0.483 285 S N 1.321 116.977 115.700 -0.074 0.000 2.575 285 S HA -0.035 4.435 4.470 0.001 0.000 0.215 285 S C 1.416 175.976 174.600 -0.066 0.000 0.966 285 S CA 0.212 58.387 58.200 -0.041 0.000 0.911 285 S CB -0.027 63.151 63.200 -0.036 0.000 0.780 285 S HN 0.360 nan 8.310 nan 0.000 0.514 286 S N 1.325 116.956 115.700 -0.115 0.000 2.514 286 S HA 0.068 4.539 4.470 0.001 0.000 0.223 286 S C 1.835 176.263 174.600 -0.286 0.000 1.046 286 S CA 0.405 58.514 58.200 -0.152 0.000 0.914 286 S CB -0.774 62.359 63.200 -0.112 0.000 0.807 286 S HN 0.561 nan 8.310 nan 0.000 0.497 287 V N 0.486 120.156 119.914 -0.406 0.000 2.490 287 V HA -0.189 3.932 4.120 0.001 0.000 0.250 287 V C 2.617 177.876 176.094 -1.392 0.000 1.061 287 V CA 2.059 63.876 62.300 -0.804 0.000 1.064 287 V CB -1.468 29.884 31.823 -0.784 0.000 0.670 287 V HN 0.510 nan 8.190 nan 0.000 0.461 288 Q N 0.119 119.288 119.800 -1.052 0.000 2.084 288 Q HA -0.251 4.090 4.340 0.001 0.000 0.202 288 Q C 2.081 177.827 176.000 -0.424 0.000 0.978 288 Q CA 2.233 57.513 55.803 -0.872 0.000 0.844 288 Q CB -0.150 28.314 28.738 -0.457 0.000 0.898 288 Q HN 0.703 nan 8.270 nan 0.000 0.426 289 D N -0.115 120.108 120.400 -0.294 0.000 2.149 289 D HA -0.137 4.503 4.640 0.001 0.000 0.201 289 D C 1.933 178.152 176.300 -0.134 0.000 0.972 289 D CA 0.938 54.850 54.000 -0.147 0.000 0.835 289 D CB -0.063 40.678 40.800 -0.099 0.000 0.966 289 D HN 0.383 nan 8.370 nan 0.000 0.476 290 Q N -0.216 119.448 119.800 -0.225 0.000 2.045 290 Q HA -0.181 4.160 4.340 0.001 0.000 0.206 290 Q C 2.277 178.269 176.000 -0.014 0.000 0.991 290 Q CA 1.217 56.934 55.803 -0.143 0.000 0.851 290 Q CB -0.211 28.409 28.738 -0.197 0.000 0.911 290 Q HN 0.400 nan 8.270 nan 0.000 0.418 291 W N 1.336 122.574 121.300 -0.103 0.000 2.318 291 W HA -0.170 4.491 4.660 0.001 0.000 0.313 291 W C 2.136 178.606 176.519 -0.081 0.000 1.221 291 W CA 0.898 58.174 57.345 -0.114 0.000 1.266 291 W CB -1.006 28.352 29.460 -0.171 0.000 1.150 291 W HN 0.234 nan 8.180 nan 0.000 0.496 292 K N 0.413 120.910 120.400 0.162 0.000 2.063 292 K HA -0.201 4.119 4.320 0.001 0.000 0.208 292 K C 1.853 178.499 176.600 0.077 0.000 1.048 292 K CA 1.704 58.067 56.287 0.127 0.000 0.928 292 K CB -0.057 32.495 32.500 0.087 0.000 0.713 292 K HN -0.056 nan 8.250 nan 0.000 0.442 293 E N 0.575 120.795 120.200 0.032 0.000 2.028 293 E HA -0.159 4.191 4.350 0.001 0.000 0.191 293 E C 2.044 178.575 176.600 -0.115 0.000 0.988 293 E CA 0.865 57.269 56.400 0.007 0.000 0.799 293 E CB -0.201 29.506 29.700 0.012 0.000 0.755 293 E HN 0.211 nan 8.360 nan 0.000 0.447 294 L N 1.530 122.674 121.223 -0.131 0.000 2.265 294 L HA -0.139 4.202 4.340 0.001 0.000 0.215 294 L C 2.471 178.981 176.870 -0.599 0.000 1.117 294 L CA 1.603 56.265 54.840 -0.297 0.000 0.782 294 L CB -1.004 41.007 42.059 -0.080 0.000 0.914 294 L HN 0.105 nan 8.230 nan 0.000 0.441 295 S N -1.874 113.638 115.700 -0.313 0.000 2.496 295 S HA -0.121 4.350 4.470 0.001 0.000 0.224 295 S C 0.741 175.262 174.600 -0.131 0.000 0.996 295 S CA 0.377 58.443 58.200 -0.225 0.000 0.927 295 S CB -0.711 62.541 63.200 0.086 0.000 0.774 295 S HN 0.643 nan 8.310 nan 0.000 0.524 296 H N 1.455 120.594 119.070 0.114 0.000 2.791 296 H HA -0.159 4.398 4.556 0.001 0.000 0.302 296 H C 1.023 176.459 175.328 0.180 0.000 1.198 296 H CA 0.750 56.864 56.048 0.110 0.000 1.145 296 H CB -2.221 27.577 29.762 0.060 0.000 1.385 296 H HN 0.867 nan 8.280 nan 0.000 0.409 297 E N -0.039 120.357 120.200 0.327 0.000 2.333 297 E HA -0.119 4.232 4.350 0.001 0.000 0.198 297 E C 0.410 177.068 176.600 0.096 0.000 1.007 297 E CA 1.126 57.690 56.400 0.274 0.000 0.845 297 E CB 0.321 30.178 29.700 0.263 0.000 0.766 297 E HN 0.486 nan 8.360 nan 0.000 0.507 298 D N 0.000 120.469 120.400 0.116 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.037 54.000 0.061 0.000 0.868 298 D CB 0.000 40.838 40.800 0.063 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683