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 2f71_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 0.000 176.676 176.600 0.126 0.000 1.382 2 E CA 0.000 56.448 56.400 0.080 0.000 0.976 2 E CB 0.000 29.738 29.700 0.064 0.000 0.812 3 M N 1.943 121.622 119.600 0.132 0.000 2.175 3 M HA 0.041 4.520 4.480 -0.002 0.000 0.264 3 M C 1.487 177.980 176.300 0.322 0.000 1.063 3 M CA 1.740 57.179 55.300 0.232 0.000 1.119 3 M CB -0.160 32.499 32.600 0.099 0.000 1.377 3 M HN 0.495 nan 8.290 nan 0.000 0.415 4 E N 1.148 121.468 120.200 0.199 0.000 2.107 4 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 4 E C 2.129 178.858 176.600 0.215 0.000 0.982 4 E CA 1.180 57.696 56.400 0.192 0.000 0.809 4 E CB 0.060 29.814 29.700 0.089 0.000 0.756 4 E HN 0.629 nan 8.360 nan 0.000 0.459 5 K N 0.846 121.339 120.400 0.155 0.000 2.026 5 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 5 K C 2.162 178.833 176.600 0.118 0.000 1.048 5 K CA 1.701 58.058 56.287 0.117 0.000 0.929 5 K CB -0.079 32.469 32.500 0.079 0.000 0.713 5 K HN 0.073 nan 8.250 nan 0.000 0.439 6 E N -0.287 120.000 120.200 0.144 0.000 2.058 6 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 6 E C 1.890 178.517 176.600 0.045 0.000 0.997 6 E CA 1.397 57.853 56.400 0.094 0.000 0.801 6 E CB -0.226 29.578 29.700 0.173 0.000 0.746 6 E HN 0.377 nan 8.360 nan 0.000 0.450 7 F N 1.999 121.988 119.950 0.066 0.000 2.091 7 F HA -0.260 4.266 4.527 -0.002 0.000 0.299 7 F C 2.250 178.072 175.800 0.038 0.000 1.103 7 F CA 1.827 59.867 58.000 0.066 0.000 1.228 7 F CB 0.028 39.160 39.000 0.221 0.000 0.984 7 F HN 0.023 nan 8.300 nan 0.000 0.477 8 E N 0.066 120.428 120.200 0.271 0.000 2.106 8 E HA -0.273 4.076 4.350 -0.002 0.000 0.192 8 E C 2.139 178.727 176.600 -0.020 0.000 0.984 8 E CA 1.330 57.828 56.400 0.164 0.000 0.806 8 E CB -0.687 29.114 29.700 0.169 0.000 0.750 8 E HN 0.671 nan 8.360 nan 0.000 0.458 9 Q N 0.717 120.479 119.800 -0.064 0.000 2.079 9 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 9 Q C 2.269 178.119 176.000 -0.251 0.000 0.974 9 Q CA 1.032 56.761 55.803 -0.124 0.000 0.840 9 Q CB -0.094 28.585 28.738 -0.097 0.000 0.898 9 Q HN 0.242 nan 8.270 nan 0.000 0.430 10 I N 1.089 121.396 120.570 -0.439 0.000 2.226 10 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 10 I C 1.881 177.622 176.117 -0.627 0.000 1.100 10 I CA 1.259 62.109 61.300 -0.751 0.000 1.374 10 I CB -0.282 36.814 38.000 -1.507 0.000 1.057 10 I HN 0.231 nan 8.210 nan 0.000 0.413 11 D N 0.875 121.015 120.400 -0.433 0.000 2.097 11 D HA -0.210 4.429 4.640 -0.002 0.000 0.195 11 D C 2.145 178.391 176.300 -0.090 0.000 0.989 11 D CA 1.229 55.143 54.000 -0.143 0.000 0.827 11 D CB -0.056 40.687 40.800 -0.095 0.000 0.966 11 D HN 0.161 nan 8.370 nan 0.000 0.456 12 K N 0.134 120.479 120.400 -0.093 0.000 2.097 12 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 12 K C 1.787 178.344 176.600 -0.071 0.000 1.049 12 K CA 1.577 57.832 56.287 -0.054 0.000 0.933 12 K CB -0.024 32.453 32.500 -0.039 0.000 0.717 12 K HN 0.139 nan 8.250 nan 0.000 0.442 13 S N -0.838 114.791 115.700 -0.119 0.000 2.558 13 S HA 0.124 4.593 4.470 -0.002 0.000 0.217 13 S C 1.053 175.587 174.600 -0.109 0.000 0.975 13 S CA 0.285 58.417 58.200 -0.112 0.000 0.912 13 S CB 0.158 63.276 63.200 -0.136 0.000 0.776 13 S HN 0.506 nan 8.310 nan 0.000 0.526 14 G N 1.668 110.400 108.800 -0.114 0.000 2.295 14 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.287 14 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.287 14 G C 0.311 175.156 174.900 -0.093 0.000 1.055 14 G CA 0.357 45.420 45.100 -0.062 0.000 0.922 14 G HN 1.350 nan 8.290 nan 0.000 0.503 15 S N -2.392 113.164 115.700 -0.240 0.000 2.664 15 S HA 0.254 4.723 4.470 -0.002 0.000 0.245 15 S C 1.319 175.771 174.600 -0.246 0.000 1.019 15 S CA 0.278 58.346 58.200 -0.221 0.000 0.996 15 S CB -0.205 62.848 63.200 -0.245 0.000 0.878 15 S HN 0.508 nan 8.310 nan 0.000 0.493 16 W N 2.137 123.379 121.300 -0.096 0.000 2.338 16 W HA -0.066 4.595 4.660 0.002 0.000 0.304 16 W C 2.706 179.233 176.519 0.014 0.000 1.212 16 W CA 1.175 58.474 57.345 -0.077 0.000 1.264 16 W CB -0.412 28.979 29.460 -0.114 0.000 1.142 16 W HN 0.513 nan 8.180 nan 0.000 0.512 17 A N 0.430 123.383 122.820 0.222 0.000 1.908 17 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 17 A C 2.058 179.736 177.584 0.158 0.000 1.181 17 A CA 2.524 54.678 52.037 0.195 0.000 0.627 17 A CB -1.312 17.762 19.000 0.124 0.000 0.818 17 A HN 0.223 nan 8.150 nan 0.000 0.445 18 A N -0.181 122.678 122.820 0.066 0.000 1.898 18 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 18 A C 2.052 179.650 177.584 0.024 0.000 1.181 18 A CA 1.468 53.516 52.037 0.018 0.000 0.620 18 A CB -0.462 18.518 19.000 -0.033 0.000 0.819 18 A HN 0.416 nan 8.150 nan 0.000 0.442 19 I N -1.476 119.105 120.570 0.018 0.000 2.179 19 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 19 I C 2.445 178.656 176.117 0.157 0.000 1.088 19 I CA 1.744 63.067 61.300 0.038 0.000 1.357 19 I CB -1.324 36.640 38.000 -0.060 0.000 1.051 19 I HN 0.551 nan 8.210 nan 0.000 0.409 20 Y N 2.111 122.485 120.300 0.122 0.000 2.145 20 Y HA -0.320 4.229 4.550 -0.002 0.000 0.286 20 Y C 2.789 178.751 175.900 0.103 0.000 1.145 20 Y CA 2.265 60.450 58.100 0.142 0.000 1.148 20 Y CB -0.521 38.036 38.460 0.161 0.000 0.981 20 Y HN 0.187 nan 8.280 nan 0.000 0.507 21 Q N 0.696 120.483 119.800 -0.021 0.000 2.124 21 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 21 Q C 1.587 177.542 176.000 -0.076 0.000 0.977 21 Q CA 2.268 58.010 55.803 -0.101 0.000 0.850 21 Q CB -0.559 28.170 28.738 -0.015 0.000 0.901 21 Q HN 0.491 nan 8.270 nan 0.000 0.429 22 D N -0.170 120.213 120.400 -0.028 0.000 2.123 22 D HA -0.146 4.493 4.640 -0.002 0.000 0.196 22 D C 1.886 178.203 176.300 0.029 0.000 0.992 22 D CA 1.373 55.379 54.000 0.011 0.000 0.833 22 D CB -0.216 40.592 40.800 0.013 0.000 0.954 22 D HN 0.379 nan 8.370 nan 0.000 0.455 23 I N 0.759 121.321 120.570 -0.013 0.000 2.163 23 I HA -0.274 3.895 4.170 -0.002 0.000 0.243 23 I C 2.506 178.582 176.117 -0.068 0.000 1.085 23 I CA 1.163 62.453 61.300 -0.016 0.000 1.347 23 I CB -0.108 37.905 38.000 0.022 0.000 1.044 23 I HN -0.078 nan 8.210 nan 0.000 0.408 24 R N -0.617 119.771 120.500 -0.187 0.000 2.091 24 R HA -0.227 4.112 4.340 -0.002 0.000 0.238 24 R C 2.426 178.708 176.300 -0.030 0.000 1.136 24 R CA 1.555 57.569 56.100 -0.144 0.000 0.959 24 R CB -0.726 29.443 30.300 -0.218 0.000 0.856 24 R HN 0.524 nan 8.270 nan 0.000 0.437 25 H N 0.585 119.600 119.070 -0.091 0.000 2.353 25 H HA -0.059 4.496 4.556 -0.002 0.000 0.300 25 H C 1.307 176.604 175.328 -0.052 0.000 1.090 25 H CA 1.175 57.187 56.048 -0.061 0.000 1.327 25 H CB 0.465 30.196 29.762 -0.052 0.000 1.383 25 H HN 0.126 nan 8.280 nan 0.000 0.508 26 E N 0.647 120.826 120.200 -0.035 0.000 2.442 26 E HA 0.117 4.466 4.350 -0.002 0.000 0.195 26 E C 0.612 177.158 176.600 -0.090 0.000 1.030 26 E CA 0.157 56.507 56.400 -0.085 0.000 0.869 26 E CB 0.119 29.826 29.700 0.012 0.000 0.857 26 E HN 0.386 nan 8.360 nan 0.000 0.505 27 A N 1.325 124.106 122.820 -0.064 0.000 2.483 27 A HA 0.122 4.441 4.320 -0.002 0.000 0.238 27 A C 0.570 178.095 177.584 -0.098 0.000 1.070 27 A CA -0.063 51.955 52.037 -0.033 0.000 0.770 27 A CB 0.275 19.285 19.000 0.015 0.000 1.008 27 A HN 0.027 nan 8.150 nan 0.000 0.497 28 S N 0.646 116.283 115.700 -0.106 0.000 2.563 28 S HA 0.212 4.681 4.470 -0.002 0.000 0.284 28 S C -0.143 174.250 174.600 -0.345 0.000 1.331 28 S CA 0.265 58.261 58.200 -0.339 0.000 1.047 28 S CB 0.349 63.352 63.200 -0.330 0.000 0.859 28 S HN 0.713 nan 8.310 nan 0.000 0.514 29 D N 1.110 121.138 120.400 -0.620 0.000 2.505 29 D HA 0.524 5.163 4.640 -0.002 0.000 0.250 29 D C -1.374 174.478 176.300 -0.747 0.000 1.164 29 D CA -0.344 53.401 54.000 -0.425 0.000 0.870 29 D CB 0.342 41.016 40.800 -0.210 0.000 1.160 29 D HN 0.178 nan 8.370 nan 0.000 0.549 30 F N 2.809 122.424 119.950 -0.559 0.000 2.579 30 F HA 0.568 5.094 4.527 -0.002 0.000 0.324 30 F C -1.672 174.049 175.800 -0.131 0.000 1.058 30 F CA -2.127 55.581 58.000 -0.486 0.000 0.944 30 F CB 1.199 39.701 39.000 -0.830 0.000 1.245 30 F HN 0.123 nan 8.300 nan 0.000 0.477 31 P HA 0.113 nan 4.420 nan 0.000 0.269 31 P C -0.656 176.810 177.300 0.277 0.000 1.209 31 P CA -0.145 63.071 63.100 0.192 0.000 0.776 31 P CB 0.529 32.307 31.700 0.130 0.000 0.876 32 C N 2.782 122.219 119.300 0.228 0.000 2.814 32 C HA 0.288 4.747 4.460 -0.002 0.000 0.242 32 C C 2.114 177.166 174.990 0.102 0.000 1.704 32 C CA -0.418 58.721 59.018 0.200 0.000 1.608 32 C CB -1.484 26.374 27.740 0.197 0.000 2.939 32 C HN 0.739 nan 8.230 nan 0.000 0.512 33 R N 0.995 121.545 120.500 0.083 0.000 2.096 33 R HA -0.125 4.214 4.340 -0.002 0.000 0.240 33 R C 1.716 178.009 176.300 -0.011 0.000 1.139 33 R CA 1.955 58.076 56.100 0.035 0.000 0.952 33 R CB -0.111 30.212 30.300 0.039 0.000 0.854 33 R HN 0.462 nan 8.270 nan 0.000 0.436 34 V N 1.014 120.926 119.914 -0.003 0.000 2.307 34 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 34 V C 2.539 178.458 176.094 -0.292 0.000 1.045 34 V CA 1.852 64.107 62.300 -0.076 0.000 1.024 34 V CB -0.847 30.992 31.823 0.027 0.000 0.651 34 V HN 0.544 nan 8.190 nan 0.000 0.449 35 A N -0.460 122.211 122.820 -0.249 0.000 1.978 35 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 35 A C 2.081 179.479 177.584 -0.311 0.000 1.170 35 A CA 1.555 53.319 52.037 -0.454 0.000 0.636 35 A CB -0.311 18.678 19.000 -0.018 0.000 0.810 35 A HN 0.415 nan 8.150 nan 0.000 0.448 36 K N -0.309 120.000 120.400 -0.152 0.000 2.444 36 K HA 0.267 4.586 4.320 -0.002 0.000 0.193 36 K C 0.144 176.688 176.600 -0.093 0.000 1.024 36 K CA -0.090 56.145 56.287 -0.088 0.000 1.077 36 K CB -0.369 32.116 32.500 -0.025 0.000 0.833 36 K HN 0.485 nan 8.250 nan 0.000 0.517 37 L N 2.059 123.201 121.223 -0.134 0.000 2.490 37 L HA 0.004 4.343 4.340 -0.002 0.000 0.274 37 L C -1.147 175.670 176.870 -0.089 0.000 1.201 37 L CA -1.175 53.606 54.840 -0.099 0.000 0.869 37 L CB 0.094 42.090 42.059 -0.106 0.000 1.123 37 L HN -0.120 nan 8.230 nan 0.000 0.484 38 P HA -0.236 nan 4.420 nan 0.000 0.216 38 P C 1.171 178.449 177.300 -0.037 0.000 1.154 38 P CA 1.468 64.546 63.100 -0.036 0.000 0.865 38 P CB 0.058 31.746 31.700 -0.021 0.000 0.789 39 K N -1.487 118.888 120.400 -0.040 0.000 2.362 39 K HA -0.057 4.262 4.320 -0.002 0.000 0.200 39 K C 1.102 177.683 176.600 -0.032 0.000 1.046 39 K CA 1.288 57.560 56.287 -0.025 0.000 0.952 39 K CB -0.531 31.959 32.500 -0.017 0.000 0.753 39 K HN 0.079 nan 8.250 nan 0.000 0.466 40 N N 1.308 119.954 118.700 -0.090 0.000 2.280 40 N HA -0.007 4.732 4.740 -0.002 0.000 0.192 40 N C 1.018 176.489 175.510 -0.065 0.000 1.109 40 N CA 0.277 53.251 53.050 -0.127 0.000 0.855 40 N CB 0.477 38.688 38.487 -0.460 0.000 0.974 40 N HN 0.342 nan 8.380 nan 0.000 0.482 41 K N 1.857 122.232 120.400 -0.041 0.000 2.044 41 K HA -0.152 4.167 4.320 -0.002 0.000 0.210 41 K C 1.120 177.729 176.600 0.014 0.000 1.049 41 K CA 1.660 57.938 56.287 -0.015 0.000 0.927 41 K CB 0.064 32.558 32.500 -0.009 0.000 0.713 41 K HN 0.175 nan 8.250 nan 0.000 0.443 42 N N 0.270 118.985 118.700 0.026 0.000 2.461 42 N HA -0.085 4.654 4.740 -0.002 0.000 0.188 42 N C 0.657 176.204 175.510 0.063 0.000 1.134 42 N CA 0.555 53.626 53.050 0.035 0.000 0.878 42 N CB 0.019 38.526 38.487 0.033 0.000 0.972 42 N HN 0.214 nan 8.380 nan 0.000 0.456 43 R N -0.747 119.817 120.500 0.107 0.000 2.334 43 R HA 0.221 4.560 4.340 -0.002 0.000 0.216 43 R C -0.459 175.940 176.300 0.165 0.000 0.905 43 R CA -0.122 56.084 56.100 0.176 0.000 1.064 43 R CB 0.110 30.604 30.300 0.323 0.000 1.046 43 R HN 0.171 nan 8.270 nan 0.000 0.508 44 N N 0.874 119.640 118.700 0.109 0.000 2.392 44 N HA 0.114 4.853 4.740 -0.002 0.000 0.283 44 N C 0.177 175.666 175.510 -0.035 0.000 1.003 44 N CA -0.188 52.907 53.050 0.075 0.000 0.892 44 N CB 2.092 40.635 38.487 0.094 0.000 1.193 44 N HN 0.015 nan 8.380 nan 0.000 0.487 45 R N 1.862 122.284 120.500 -0.131 0.000 2.090 45 R HA 0.014 4.353 4.340 -0.002 0.000 0.228 45 R C -0.392 175.598 176.300 -0.516 0.000 1.110 45 R CA 1.329 57.194 56.100 -0.393 0.000 0.973 45 R CB 0.221 30.164 30.300 -0.595 0.000 0.869 45 R HN 0.482 nan 8.270 nan 0.000 0.440 46 Y N -0.689 119.632 120.300 0.035 0.000 2.391 46 Y HA 0.326 4.876 4.550 -0.001 0.000 0.341 46 Y C 0.717 176.640 175.900 0.038 0.000 0.965 46 Y CA -1.203 56.919 58.100 0.037 0.000 1.067 46 Y CB 1.513 39.997 38.460 0.040 0.000 1.199 46 Y HN -0.184 nan 8.280 nan 0.000 0.450 47 R N 0.616 121.233 120.500 0.195 0.000 2.103 47 R HA -0.168 4.171 4.340 -0.002 0.000 0.242 47 R C -0.141 176.225 176.300 0.111 0.000 1.142 47 R CA 2.191 58.362 56.100 0.118 0.000 0.960 47 R CB 0.126 30.483 30.300 0.094 0.000 0.858 47 R HN 0.750 nan 8.270 nan 0.000 0.439 48 D N -0.514 119.962 120.400 0.127 0.000 2.368 48 D HA 0.110 4.749 4.640 -0.002 0.000 0.218 48 D C -0.751 175.600 176.300 0.085 0.000 1.112 48 D CA 0.165 54.218 54.000 0.089 0.000 0.834 48 D CB 1.034 41.874 40.800 0.066 0.000 0.953 48 D HN -0.049 nan 8.370 nan 0.000 0.505 49 V N 0.803 120.789 119.914 0.119 0.000 2.376 49 V HA 0.433 4.552 4.120 -0.002 0.000 0.287 49 V C -0.114 176.033 176.094 0.088 0.000 1.015 49 V CA -0.459 61.897 62.300 0.092 0.000 0.834 49 V CB 1.739 33.638 31.823 0.126 0.000 1.001 49 V HN -0.126 nan 8.190 nan 0.000 0.428 50 S N 5.997 121.718 115.700 0.036 0.000 2.569 50 S HA 0.693 5.162 4.470 -0.002 0.000 0.280 50 S C -2.915 171.661 174.600 -0.041 0.000 1.111 50 S CA -1.090 57.142 58.200 0.054 0.000 0.887 50 S CB 2.891 66.140 63.200 0.083 0.000 1.095 50 S HN 0.588 nan 8.310 nan 0.000 0.476 51 P HA 0.355 nan 4.420 nan 0.000 0.279 51 P C -0.910 176.410 177.300 0.034 0.000 1.239 51 P CA -0.458 62.603 63.100 -0.064 0.000 0.789 51 P CB 0.179 31.887 31.700 0.013 0.000 0.933 52 F N 1.513 121.497 119.950 0.058 0.000 2.553 52 F HA -0.001 4.525 4.527 -0.002 0.000 0.356 52 F C 1.897 177.699 175.800 0.003 0.000 1.142 52 F CA 0.278 58.312 58.000 0.057 0.000 1.322 52 F CB -0.497 38.520 39.000 0.028 0.000 1.126 52 F HN 0.318 nan 8.300 nan 0.000 0.599 53 D N 0.521 121.079 120.400 0.264 0.000 2.123 53 D HA -0.237 4.402 4.640 -0.002 0.000 0.196 53 D C 2.035 178.400 176.300 0.108 0.000 0.992 53 D CA 2.224 56.321 54.000 0.160 0.000 0.833 53 D CB -0.496 40.389 40.800 0.142 0.000 0.954 53 D HN 0.815 nan 8.370 nan 0.000 0.455 54 H N -0.041 119.060 119.070 0.052 0.000 2.457 54 H HA 0.035 4.590 4.556 -0.002 0.000 0.294 54 H C 1.479 176.834 175.328 0.046 0.000 1.064 54 H CA 1.813 57.846 56.048 -0.025 0.000 1.330 54 H CB -0.134 29.499 29.762 -0.216 0.000 1.395 54 H HN 0.071 nan 8.280 nan 0.000 0.541 55 S N 0.273 115.739 115.700 -0.390 0.000 2.603 55 S HA 0.139 4.608 4.470 -0.002 0.000 0.232 55 S C 0.739 175.313 174.600 -0.042 0.000 1.016 55 S CA -0.757 57.335 58.200 -0.180 0.000 0.976 55 S CB -0.031 63.054 63.200 -0.192 0.000 0.921 55 S HN 0.618 nan 8.310 nan 0.000 0.516 56 R N 1.327 121.816 120.500 -0.019 0.000 2.643 56 R HA 0.313 4.652 4.340 -0.002 0.000 0.270 56 R C -0.283 176.007 176.300 -0.018 0.000 1.061 56 R CA -0.519 55.576 56.100 -0.008 0.000 1.107 56 R CB 0.141 30.468 30.300 0.044 0.000 0.999 56 R HN 0.117 nan 8.270 nan 0.000 0.460 57 I N 2.626 123.160 120.570 -0.061 0.000 2.416 57 I HA 0.104 4.273 4.170 -0.002 0.000 0.288 57 I C 0.419 176.498 176.117 -0.063 0.000 1.051 57 I CA -0.163 61.098 61.300 -0.065 0.000 1.375 57 I CB 0.897 38.828 38.000 -0.114 0.000 1.407 57 I HN 0.637 nan 8.210 nan 0.000 0.516 58 K N 6.638 127.037 120.400 -0.000 0.000 2.183 58 K HA 0.510 4.829 4.320 -0.002 0.000 0.274 58 K C -0.497 176.127 176.600 0.040 0.000 1.009 58 K CA -0.697 55.607 56.287 0.029 0.000 0.888 58 K CB 1.560 34.111 32.500 0.084 0.000 1.078 58 K HN 0.404 nan 8.250 nan 0.000 0.459 59 L N 3.201 124.415 121.223 -0.015 0.000 2.439 59 L HA 0.083 4.422 4.340 -0.002 0.000 0.269 59 L C 1.269 178.224 176.870 0.143 0.000 1.179 59 L CA -0.019 54.805 54.840 -0.027 0.000 0.828 59 L CB 0.233 42.243 42.059 -0.082 0.000 1.106 59 L HN 0.754 nan 8.230 nan 0.000 0.467 60 H N 0.136 119.211 119.070 0.008 0.000 2.553 60 H HA -0.002 4.553 4.556 -0.002 0.000 0.265 60 H C 0.672 176.013 175.328 0.022 0.000 0.964 60 H CA -0.483 55.577 56.048 0.021 0.000 1.156 60 H CB 0.348 30.134 29.762 0.041 0.000 1.411 60 H HN 0.631 nan 8.280 nan 0.000 0.558 61 Q N 1.505 121.380 119.800 0.124 0.000 2.498 61 Q HA -0.131 4.208 4.340 -0.002 0.000 0.299 61 Q C -0.050 175.990 176.000 0.068 0.000 1.178 61 Q CA 0.657 56.504 55.803 0.072 0.000 0.997 61 Q CB 1.027 29.792 28.738 0.046 0.000 1.306 61 Q HN 0.273 nan 8.270 nan 0.000 0.468 62 E N 0.411 120.638 120.200 0.046 0.000 3.422 62 E HA -0.208 4.141 4.350 -0.002 0.000 0.150 62 E C 0.699 177.317 176.600 0.029 0.000 0.819 62 E CA 1.299 57.721 56.400 0.037 0.000 2.830 62 E CB -1.714 28.012 29.700 0.042 0.000 1.390 62 E HN 0.891 nan 8.360 nan 0.000 0.671 63 D N 1.073 121.491 120.400 0.030 0.000 2.078 63 D HA -0.066 4.573 4.640 -0.002 0.000 0.193 63 D C 0.601 176.914 176.300 0.022 0.000 0.990 63 D CA 1.871 55.888 54.000 0.028 0.000 0.827 63 D CB 0.117 40.940 40.800 0.038 0.000 0.975 63 D HN 0.073 nan 8.370 nan 0.000 0.451 64 N N -0.737 117.969 118.700 0.010 0.000 2.537 64 N HA 0.085 4.824 4.740 -0.002 0.000 0.281 64 N C -1.466 174.035 175.510 -0.016 0.000 1.097 64 N CA -0.409 52.645 53.050 0.007 0.000 0.964 64 N CB 1.689 40.180 38.487 0.006 0.000 1.588 64 N HN 0.154 nan 8.380 nan 0.000 0.511 65 D N 1.723 122.135 120.400 0.021 0.000 2.319 65 D HA -0.009 4.630 4.640 -0.002 0.000 0.230 65 D C -0.132 176.167 176.300 -0.002 0.000 1.094 65 D CA 0.057 54.063 54.000 0.011 0.000 0.856 65 D CB -0.456 40.371 40.800 0.046 0.000 0.915 65 D HN 0.412 nan 8.370 nan 0.000 0.517 66 Y N 0.944 121.178 120.300 -0.110 0.000 2.327 66 Y HA 0.476 5.024 4.550 -0.002 0.000 0.336 66 Y C -0.680 175.139 175.900 -0.135 0.000 1.035 66 Y CA -1.135 56.910 58.100 -0.093 0.000 1.165 66 Y CB 0.527 38.950 38.460 -0.063 0.000 1.181 66 Y HN -0.004 nan 8.280 nan 0.000 0.494 67 I N 5.983 125.968 120.570 -0.976 0.000 2.769 67 I HA 0.310 4.479 4.170 -0.002 0.000 0.298 67 I C -1.073 174.407 176.117 -1.062 0.000 1.128 67 I CA -0.981 59.806 61.300 -0.856 0.000 1.031 67 I CB 1.724 39.490 38.000 -0.391 0.000 1.235 67 I HN 0.632 nan 8.210 nan 0.000 0.423 68 N N 6.050 124.376 118.700 -0.625 0.000 2.739 68 N HA 0.478 5.217 4.740 -0.002 0.000 0.266 68 N C -1.269 174.126 175.510 -0.192 0.000 1.168 68 N CA 0.189 53.068 53.050 -0.286 0.000 1.055 68 N CB 0.224 38.687 38.487 -0.040 0.000 1.393 68 N HN 0.666 nan 8.380 nan 0.000 0.514 69 A N 1.400 124.096 122.820 -0.205 0.000 2.589 69 A HA 0.659 4.978 4.320 -0.002 0.000 0.296 69 A C -1.039 176.481 177.584 -0.107 0.000 1.062 69 A CA -0.630 51.322 52.037 -0.143 0.000 0.686 69 A CB 1.214 20.110 19.000 -0.174 0.000 1.282 69 A HN 0.326 nan 8.150 nan 0.000 0.404 70 S N 0.373 116.033 115.700 -0.067 0.000 2.536 70 S HA 0.606 5.075 4.470 -0.002 0.000 0.287 70 S C -1.061 173.536 174.600 -0.005 0.000 1.101 70 S CA -0.487 57.695 58.200 -0.030 0.000 0.950 70 S CB 1.552 64.740 63.200 -0.019 0.000 1.056 70 S HN 1.021 nan 8.310 nan 0.000 0.481 71 L N 3.859 125.087 121.223 0.008 0.000 2.260 71 L HA 0.520 4.859 4.340 -0.002 0.000 0.289 71 L C -0.964 175.882 176.870 -0.041 0.000 1.057 71 L CA 0.022 54.855 54.840 -0.012 0.000 0.811 71 L CB -0.075 41.972 42.059 -0.021 0.000 1.184 71 L HN 0.623 nan 8.230 nan 0.000 0.429 72 I N 5.887 126.412 120.570 -0.075 0.000 2.287 72 I HA 0.214 4.383 4.170 -0.002 0.000 0.290 72 I C 0.116 175.985 176.117 -0.414 0.000 1.069 72 I CA -0.357 60.797 61.300 -0.243 0.000 1.237 72 I CB 0.415 38.446 38.000 0.052 0.000 1.418 72 I HN 0.595 nan 8.210 nan 0.000 0.481 73 K N 7.729 127.574 120.400 -0.925 0.000 2.300 73 K HA 0.361 4.680 4.320 -0.002 0.000 0.264 73 K C -0.531 175.784 176.600 -0.474 0.000 1.083 73 K CA -0.713 55.252 56.287 -0.537 0.000 0.958 73 K CB 0.612 32.904 32.500 -0.347 0.000 1.318 73 K HN 0.440 nan 8.250 nan 0.000 0.448 74 M N 3.932 123.402 119.600 -0.216 0.000 2.319 74 M HA 0.046 4.525 4.480 -0.002 0.000 0.343 74 M C 0.988 177.270 176.300 -0.030 0.000 1.364 74 M CA 0.275 55.538 55.300 -0.061 0.000 1.292 74 M CB 0.426 33.049 32.600 0.038 0.000 1.432 74 M HN 0.689 nan 8.290 nan 0.000 0.448 75 E N 2.743 122.950 120.200 0.012 0.000 2.031 75 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 75 E C 1.477 178.089 176.600 0.020 0.000 0.994 75 E CA 1.662 58.075 56.400 0.022 0.000 0.800 75 E CB 0.267 30.004 29.700 0.061 0.000 0.752 75 E HN 0.772 nan 8.360 nan 0.000 0.447 76 E N -0.405 119.817 120.200 0.037 0.000 2.106 76 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 76 E C 1.805 178.416 176.600 0.019 0.000 0.984 76 E CA 0.887 57.305 56.400 0.031 0.000 0.806 76 E CB -0.095 29.631 29.700 0.043 0.000 0.750 76 E HN 0.324 nan 8.360 nan 0.000 0.458 77 A N 0.201 123.033 122.820 0.020 0.000 2.119 77 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 77 A C 0.731 178.304 177.584 -0.018 0.000 1.152 77 A CA 0.573 52.616 52.037 0.010 0.000 0.708 77 A CB 0.097 19.115 19.000 0.030 0.000 0.805 77 A HN 0.325 nan 8.150 nan 0.000 0.460 78 Q N -1.480 118.302 119.800 -0.031 0.000 2.468 78 Q HA -0.196 4.143 4.340 -0.002 0.000 0.289 78 Q C -0.055 175.888 176.000 -0.095 0.000 1.299 78 Q CA 1.484 57.255 55.803 -0.054 0.000 0.838 78 Q CB -1.515 27.200 28.738 -0.040 0.000 1.195 78 Q HN 0.876 nan 8.270 nan 0.000 0.456 79 R N -0.657 119.764 120.500 -0.132 0.000 2.673 79 R HA 0.638 4.977 4.340 -0.002 0.000 0.281 79 R C -1.058 175.036 176.300 -0.343 0.000 0.991 79 R CA -0.332 55.616 56.100 -0.253 0.000 0.896 79 R CB 1.623 31.745 30.300 -0.295 0.000 1.201 79 R HN 0.044 nan 8.270 nan 0.000 0.457 80 S N 1.767 117.205 115.700 -0.436 0.000 2.566 80 S HA 0.626 5.095 4.470 -0.002 0.000 0.298 80 S C -1.704 172.562 174.600 -0.557 0.000 1.083 80 S CA -0.508 57.463 58.200 -0.382 0.000 0.978 80 S CB 1.133 64.205 63.200 -0.214 0.000 1.073 80 S HN 0.445 nan 8.310 nan 0.000 0.491 81 Y N 0.298 120.558 120.300 -0.068 0.000 2.512 81 Y HA 0.579 5.128 4.550 -0.002 0.000 0.348 81 Y C -0.317 175.552 175.900 -0.053 0.000 0.990 81 Y CA -0.936 57.145 58.100 -0.032 0.000 1.033 81 Y CB 1.026 39.493 38.460 0.012 0.000 1.259 81 Y HN 0.442 nan 8.280 nan 0.000 0.461 82 I N 3.948 124.577 120.570 0.099 0.000 2.321 82 I HA 0.269 4.438 4.170 -0.002 0.000 0.291 82 I C -1.186 174.952 176.117 0.034 0.000 0.998 82 I CA -0.592 60.720 61.300 0.020 0.000 1.227 82 I CB 0.891 38.854 38.000 -0.062 0.000 1.368 82 I HN 0.297 nan 8.210 nan 0.000 0.466 83 L N 6.079 127.316 121.223 0.023 0.000 2.317 83 L HA 0.621 4.960 4.340 -0.002 0.000 0.281 83 L C 0.128 176.990 176.870 -0.014 0.000 1.024 83 L CA 0.082 54.929 54.840 0.012 0.000 0.810 83 L CB 1.744 43.806 42.059 0.005 0.000 1.240 83 L HN 0.513 nan 8.230 nan 0.000 0.427 84 T N 1.547 116.104 114.554 0.006 0.000 2.868 84 T HA 0.428 4.777 4.350 -0.002 0.000 0.306 84 T C -1.019 173.683 174.700 0.003 0.000 1.224 84 T CA -0.701 61.388 62.100 -0.018 0.000 1.012 84 T CB 1.325 70.169 68.868 -0.041 0.000 1.221 84 T HN 0.666 nan 8.240 nan 0.000 0.499 85 Q N 1.489 121.270 119.800 -0.031 0.000 2.492 85 Q HA 0.505 4.844 4.340 -0.002 0.000 0.238 85 Q C 0.607 176.521 176.000 -0.144 0.000 1.045 85 Q CA -0.625 55.163 55.803 -0.025 0.000 0.934 85 Q CB 0.066 28.792 28.738 -0.020 0.000 1.276 85 Q HN 0.760 nan 8.270 nan 0.000 0.521 86 G N 2.169 110.906 108.800 -0.104 0.000 2.313 86 G HA2 0.256 4.215 3.960 -0.002 0.000 0.250 86 G HA3 0.256 4.215 3.960 -0.002 0.000 0.250 86 G C -2.280 172.417 174.900 -0.338 0.000 1.281 86 G CA -0.925 44.002 45.100 -0.287 0.000 0.917 86 G HN 0.532 nan 8.290 nan 0.000 0.501 87 P HA 0.080 nan 4.420 nan 0.000 0.267 87 P C 0.163 177.335 177.300 -0.214 0.000 1.200 87 P CA -0.037 62.815 63.100 -0.415 0.000 0.772 87 P CB 0.901 32.193 31.700 -0.680 0.000 0.855 88 L N 4.416 125.555 121.223 -0.141 0.000 2.431 88 L HA 0.301 4.640 4.340 -0.002 0.000 0.260 88 L C -1.139 175.700 176.870 -0.052 0.000 1.098 88 L CA -2.038 52.752 54.840 -0.084 0.000 0.800 88 L CB 0.387 42.406 42.059 -0.067 0.000 1.210 88 L HN 0.219 nan 8.230 nan 0.000 0.465 89 P HA -0.140 nan 4.420 nan 0.000 0.218 89 P C 0.502 177.798 177.300 -0.007 0.000 1.146 89 P CA 1.142 64.238 63.100 -0.005 0.000 0.813 89 P CB 0.009 31.705 31.700 -0.007 0.000 0.778 90 N N -1.907 116.776 118.700 -0.027 0.000 2.280 90 N HA -0.002 4.737 4.740 -0.002 0.000 0.192 90 N C 0.728 176.142 175.510 -0.160 0.000 1.109 90 N CA 0.897 53.917 53.050 -0.049 0.000 0.855 90 N CB -0.863 37.621 38.487 -0.004 0.000 0.974 90 N HN 0.158 nan 8.380 nan 0.000 0.482 91 T N -4.257 110.209 114.554 -0.146 0.000 3.132 91 T HA 0.234 4.583 4.350 -0.002 0.000 0.274 91 T C 1.397 175.974 174.700 -0.204 0.000 1.011 91 T CA -0.277 61.699 62.100 -0.207 0.000 0.899 91 T CB -0.910 67.975 68.868 0.028 0.000 1.089 91 T HN 0.100 nan 8.240 nan 0.000 0.543 92 C N 1.426 120.638 119.300 -0.147 0.000 2.440 92 C HA 0.227 4.686 4.460 -0.002 0.000 0.278 92 C C 3.044 177.859 174.990 -0.292 0.000 1.295 92 C CA 0.774 59.720 59.018 -0.120 0.000 1.738 92 C CB -1.280 26.565 27.740 0.176 0.000 1.987 92 C HN 0.773 nan 8.230 nan 0.000 0.492 93 G N -0.262 108.379 108.800 -0.265 0.000 2.418 93 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 93 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 93 G C 1.118 175.950 174.900 -0.112 0.000 1.158 93 G CA 0.906 45.851 45.100 -0.258 0.000 0.771 93 G HN 0.733 nan 8.290 nan 0.000 0.545 94 H N -1.193 117.842 119.070 -0.058 0.000 2.353 94 H HA -0.045 4.510 4.556 -0.002 0.000 0.300 94 H C 2.220 177.470 175.328 -0.130 0.000 1.090 94 H CA 1.079 57.082 56.048 -0.074 0.000 1.327 94 H CB -0.163 29.555 29.762 -0.072 0.000 1.383 94 H HN 0.372 nan 8.280 nan 0.000 0.508 95 F N 0.472 120.275 119.950 -0.245 0.000 2.069 95 F HA -0.253 4.272 4.527 -0.002 0.000 0.298 95 F C 1.634 177.152 175.800 -0.470 0.000 1.113 95 F CA 1.475 59.194 58.000 -0.468 0.000 1.214 95 F CB -0.419 38.133 39.000 -0.747 0.000 0.978 95 F HN 0.115 nan 8.300 nan 0.000 0.474 96 W N 0.831 122.078 121.300 -0.089 0.000 2.402 96 W HA -0.076 4.583 4.660 -0.001 0.000 0.286 96 W C 2.557 179.025 176.519 -0.085 0.000 1.221 96 W CA 1.080 58.354 57.345 -0.118 0.000 1.257 96 W CB -0.509 28.837 29.460 -0.190 0.000 1.120 96 W HN 0.143 nan 8.180 nan 0.000 0.551 97 E N 0.828 121.081 120.200 0.089 0.000 2.085 97 E HA -0.314 4.035 4.350 -0.002 0.000 0.194 97 E C 2.139 178.743 176.600 0.006 0.000 0.994 97 E CA 1.775 58.216 56.400 0.068 0.000 0.801 97 E CB -0.369 29.358 29.700 0.043 0.000 0.743 97 E HN 0.303 nan 8.360 nan 0.000 0.453 98 M N 0.311 119.831 119.600 -0.133 0.000 2.086 98 M HA -0.166 4.313 4.480 -0.002 0.000 0.261 98 M C 2.129 178.303 176.300 -0.210 0.000 1.067 98 M CA 1.459 56.621 55.300 -0.228 0.000 1.116 98 M CB -0.005 32.395 32.600 -0.334 0.000 1.348 98 M HN 0.087 nan 8.290 nan 0.000 0.407 99 V N 0.124 119.887 119.914 -0.251 0.000 2.287 99 V HA -0.331 3.788 4.120 -0.002 0.000 0.248 99 V C 2.150 178.261 176.094 0.028 0.000 1.053 99 V CA 2.305 64.521 62.300 -0.140 0.000 1.027 99 V CB -1.148 30.637 31.823 -0.063 0.000 0.646 99 V HN 0.766 nan 8.190 nan 0.000 0.447 100 W N 1.166 122.452 121.300 -0.024 0.000 2.354 100 W HA -0.170 4.489 4.660 -0.002 0.000 0.315 100 W C 2.377 178.868 176.519 -0.047 0.000 1.206 100 W CA 2.120 59.465 57.345 -0.000 0.000 1.290 100 W CB -0.197 29.277 29.460 0.024 0.000 1.152 100 W HN 0.357 nan 8.180 nan 0.000 0.489 101 E N -0.308 119.954 120.200 0.103 0.000 2.150 101 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 101 E C 2.007 178.533 176.600 -0.124 0.000 0.985 101 E CA 1.070 57.434 56.400 -0.059 0.000 0.814 101 E CB -0.244 29.227 29.700 -0.382 0.000 0.752 101 E HN 0.239 nan 8.360 nan 0.000 0.466 102 Q N 0.264 119.981 119.800 -0.138 0.000 2.451 102 Q HA 0.020 4.359 4.340 -0.002 0.000 0.206 102 Q C 0.122 176.056 176.000 -0.110 0.000 0.947 102 Q CA 0.342 56.079 55.803 -0.111 0.000 0.937 102 Q CB 0.292 28.957 28.738 -0.121 0.000 1.025 102 Q HN 0.214 nan 8.270 nan 0.000 0.511 103 K N 0.280 120.583 120.400 -0.162 0.000 3.160 103 K HA -0.101 4.218 4.320 -0.002 0.000 0.280 103 K C -0.574 175.961 176.600 -0.108 0.000 1.154 103 K CA 0.359 56.539 56.287 -0.179 0.000 0.822 103 K CB -1.925 30.491 32.500 -0.139 0.000 1.239 103 K HN 0.081 nan 8.250 nan 0.000 0.489 104 S N 0.349 115.989 115.700 -0.101 0.000 2.560 104 S HA 0.116 4.585 4.470 -0.002 0.000 0.284 104 S C 1.240 175.788 174.600 -0.085 0.000 1.327 104 S CA -0.229 57.928 58.200 -0.072 0.000 1.055 104 S CB 1.561 64.718 63.200 -0.072 0.000 0.868 104 S HN 0.422 nan 8.310 nan 0.000 0.506 105 R N 1.868 122.285 120.500 -0.138 0.000 2.225 105 R HA 0.261 4.600 4.340 -0.002 0.000 0.194 105 R C 0.647 176.926 176.300 -0.034 0.000 0.957 105 R CA 0.642 56.608 56.100 -0.223 0.000 1.042 105 R CB 0.011 29.896 30.300 -0.692 0.000 1.004 105 R HN 0.676 nan 8.270 nan 0.000 0.509 106 G N -0.394 108.437 108.800 0.052 0.000 2.571 106 G HA2 0.570 4.529 3.960 -0.002 0.000 0.304 106 G HA3 0.570 4.529 3.960 -0.002 0.000 0.304 106 G C -1.751 173.266 174.900 0.194 0.000 1.314 106 G CA -0.501 44.722 45.100 0.205 0.000 0.975 106 G HN 0.004 nan 8.290 nan 0.000 0.485 107 V N 1.341 121.422 119.914 0.279 0.000 2.531 107 V HA 0.469 4.588 4.120 -0.002 0.000 0.301 107 V C -0.377 175.833 176.094 0.193 0.000 1.034 107 V CA -0.701 61.758 62.300 0.264 0.000 0.865 107 V CB 1.718 33.815 31.823 0.458 0.000 0.995 107 V HN 0.572 nan 8.190 nan 0.000 0.424 108 V N 6.142 126.091 119.914 0.058 0.000 2.370 108 V HA 0.501 4.620 4.120 -0.002 0.000 0.283 108 V C -0.080 175.847 176.094 -0.278 0.000 1.023 108 V CA -0.334 61.914 62.300 -0.087 0.000 0.857 108 V CB 1.514 33.140 31.823 -0.327 0.000 0.985 108 V HN 0.910 nan 8.190 nan 0.000 0.443 109 M N 5.923 125.318 119.600 -0.342 0.000 2.167 109 M HA 0.515 4.994 4.480 -0.002 0.000 0.333 109 M C -0.583 175.556 176.300 -0.268 0.000 1.030 109 M CA -0.408 54.528 55.300 -0.606 0.000 0.963 109 M CB 1.255 33.493 32.600 -0.602 0.000 1.589 109 M HN 0.576 nan 8.290 nan 0.000 0.431 110 L N 4.467 125.476 121.223 -0.356 0.000 2.808 110 L HA 0.277 4.616 4.340 -0.002 0.000 0.246 110 L C 0.287 177.058 176.870 -0.166 0.000 1.153 110 L CA -0.364 54.323 54.840 -0.255 0.000 0.956 110 L CB -0.501 41.228 42.059 -0.549 0.000 1.270 110 L HN 0.711 nan 8.230 nan 0.000 0.528 111 N N -0.175 118.496 118.700 -0.048 0.000 2.577 111 N HA 0.449 5.188 4.740 -0.002 0.000 0.285 111 N C -0.695 174.976 175.510 0.268 0.000 1.309 111 N CA -0.826 52.256 53.050 0.054 0.000 0.798 111 N CB 1.572 40.073 38.487 0.024 0.000 1.463 111 N HN -0.078 nan 8.380 nan 0.000 0.518 112 R N -0.286 120.360 120.500 0.244 0.000 2.720 112 R HA 0.331 4.670 4.340 -0.002 0.000 0.272 112 R C 1.579 178.029 176.300 0.250 0.000 0.991 112 R CA -0.837 55.449 56.100 0.310 0.000 1.010 112 R CB 1.715 32.145 30.300 0.217 0.000 1.141 112 R HN 0.507 nan 8.270 nan 0.000 0.494 113 V N -0.380 119.694 119.914 0.267 0.000 2.407 113 V HA -0.064 4.055 4.120 -0.002 0.000 0.248 113 V C 0.947 177.117 176.094 0.126 0.000 1.055 113 V CA 1.377 63.789 62.300 0.186 0.000 1.049 113 V CB -0.376 31.526 31.823 0.132 0.000 0.662 113 V HN 0.642 nan 8.190 nan 0.000 0.455 114 M N 1.074 120.744 119.600 0.116 0.000 2.167 114 M HA 0.519 4.998 4.480 -0.002 0.000 0.333 114 M C -1.143 175.215 176.300 0.097 0.000 1.030 114 M CA -0.173 55.181 55.300 0.090 0.000 0.963 114 M CB 1.417 34.057 32.600 0.067 0.000 1.589 114 M HN 0.406 nan 8.290 nan 0.000 0.431 115 E N 4.273 124.529 120.200 0.093 0.000 2.256 115 E HA 0.324 4.673 4.350 -0.002 0.000 0.268 115 E C -0.984 175.666 176.600 0.084 0.000 0.877 115 E CA -0.823 55.632 56.400 0.091 0.000 0.757 115 E CB 1.714 31.471 29.700 0.094 0.000 1.183 115 E HN 0.671 nan 8.360 nan 0.000 0.418 116 K N 1.259 121.704 120.400 0.076 0.000 3.077 116 K HA -0.289 4.029 4.320 -0.002 0.000 0.264 116 K C 0.680 177.317 176.600 0.062 0.000 1.008 116 K CA 0.620 56.949 56.287 0.068 0.000 0.740 116 K CB -1.584 30.963 32.500 0.078 0.000 1.273 116 K HN 1.091 nan 8.250 nan 0.000 0.477 117 G N -1.399 107.435 108.800 0.056 0.000 2.179 117 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.260 117 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.260 117 G C 0.042 174.971 174.900 0.049 0.000 0.977 117 G CA 0.415 45.543 45.100 0.047 0.000 0.641 117 G HN 0.442 nan 8.290 nan 0.000 0.533 118 S N -0.081 115.655 115.700 0.060 0.000 2.599 118 S HA 0.771 5.240 4.470 -0.002 0.000 0.294 118 S C -0.384 174.254 174.600 0.065 0.000 1.094 118 S CA -0.857 57.379 58.200 0.061 0.000 0.931 118 S CB 1.807 65.050 63.200 0.073 0.000 1.093 118 S HN 0.266 nan 8.310 nan 0.000 0.488 119 L N 3.112 124.366 121.223 0.052 0.000 2.268 119 L HA 0.372 4.711 4.340 -0.002 0.000 0.289 119 L C 0.953 177.853 176.870 0.050 0.000 1.064 119 L CA 0.120 54.988 54.840 0.046 0.000 0.824 119 L CB 0.401 42.474 42.059 0.025 0.000 1.202 119 L HN 0.682 nan 8.230 nan 0.000 0.433 120 K N 1.390 121.836 120.400 0.077 0.000 2.367 120 K HA 0.163 4.482 4.320 -0.002 0.000 0.194 120 K C 0.200 176.846 176.600 0.077 0.000 1.027 120 K CA 0.214 56.558 56.287 0.096 0.000 1.075 120 K CB 0.681 33.257 32.500 0.127 0.000 0.845 120 K HN 0.536 nan 8.250 nan 0.000 0.529 121 C N 0.323 119.668 119.300 0.076 0.000 3.247 121 C HA 0.603 5.062 4.460 -0.002 0.000 0.375 121 C C -0.777 174.265 174.990 0.086 0.000 1.102 121 C CA -1.009 58.059 59.018 0.084 0.000 1.227 121 C CB 0.907 28.769 27.740 0.203 0.000 1.586 121 C HN 0.473 nan 8.230 nan 0.000 0.544 122 A N 3.069 125.926 122.820 0.061 0.000 2.366 122 A HA 0.532 4.851 4.320 -0.002 0.000 0.249 122 A C 0.077 177.719 177.584 0.097 0.000 1.084 122 A CA 0.069 52.142 52.037 0.058 0.000 0.794 122 A CB 0.238 19.260 19.000 0.036 0.000 1.034 122 A HN 0.982 nan 8.150 nan 0.000 0.491 123 Q N 0.919 120.692 119.800 -0.045 0.000 2.664 123 Q HA 0.257 4.596 4.340 -0.002 0.000 0.223 123 Q C -0.254 175.640 176.000 -0.176 0.000 1.298 123 Q CA 0.347 55.976 55.803 -0.289 0.000 0.965 123 Q CB -0.580 27.956 28.738 -0.337 0.000 1.510 123 Q HN 0.710 nan 8.270 nan 0.000 0.567 124 Y N 1.128 121.419 120.300 -0.015 0.000 2.466 124 Y HA 0.333 4.882 4.550 -0.002 0.000 0.272 124 Y C -0.513 175.725 175.900 0.563 0.000 1.169 124 Y CA -1.156 57.092 58.100 0.247 0.000 1.285 124 Y CB -0.240 38.257 38.460 0.060 0.000 1.078 124 Y HN 0.397 nan 8.280 nan 0.000 0.523 125 W N 0.574 121.787 121.300 -0.144 0.000 2.864 125 W HA 0.801 5.460 4.660 -0.002 0.000 0.343 125 W C -3.204 173.242 176.519 -0.121 0.000 1.109 125 W CA -3.194 54.088 57.345 -0.106 0.000 1.192 125 W CB 0.869 30.121 29.460 -0.347 0.000 1.426 125 W HN -0.345 nan 8.180 nan 0.000 0.529 126 P HA 0.130 nan 4.420 nan 0.000 0.280 126 P C -0.253 176.967 177.300 -0.134 0.000 1.244 126 P CA 0.117 63.118 63.100 -0.164 0.000 0.784 126 P CB 1.728 33.381 31.700 -0.077 0.000 0.913 127 Q N 1.071 120.746 119.800 -0.208 0.000 2.424 127 Q HA 0.075 4.414 4.340 -0.002 0.000 0.204 127 Q C 0.186 176.171 176.000 -0.025 0.000 0.933 127 Q CA 0.865 56.609 55.803 -0.099 0.000 0.929 127 Q CB 0.235 28.878 28.738 -0.158 0.000 1.037 127 Q HN 0.462 nan 8.270 nan 0.000 0.511 128 K N -0.198 120.176 120.400 -0.044 0.000 2.427 128 K HA 0.183 4.502 4.320 -0.002 0.000 0.252 128 K C -0.321 176.262 176.600 -0.029 0.000 0.931 128 K CA -0.394 55.876 56.287 -0.029 0.000 0.793 128 K CB 1.834 34.308 32.500 -0.042 0.000 1.211 128 K HN -0.173 nan 8.250 nan 0.000 0.426 129 E N 1.524 121.714 120.200 -0.017 0.000 2.097 129 E HA -0.255 4.094 4.350 -0.002 0.000 0.196 129 E C 1.399 177.980 176.600 -0.032 0.000 1.000 129 E CA 1.689 58.078 56.400 -0.019 0.000 0.804 129 E CB 0.176 29.868 29.700 -0.013 0.000 0.740 129 E HN 0.580 nan 8.360 nan 0.000 0.454 130 E N 0.702 120.882 120.200 -0.034 0.000 2.502 130 E HA -0.082 4.267 4.350 -0.002 0.000 0.194 130 E C -0.034 176.535 176.600 -0.051 0.000 1.062 130 E CA 0.516 56.893 56.400 -0.039 0.000 0.867 130 E CB 0.136 29.817 29.700 -0.033 0.000 0.888 130 E HN 0.078 nan 8.360 nan 0.000 0.510 131 K N 2.767 123.131 120.400 -0.061 0.000 2.606 131 K HA 0.097 4.416 4.320 -0.002 0.000 0.196 131 K C 0.062 176.603 176.600 -0.098 0.000 1.048 131 K CA -0.325 55.914 56.287 -0.080 0.000 1.017 131 K CB 0.921 33.371 32.500 -0.083 0.000 1.413 131 K HN 0.191 nan 8.250 nan 0.000 0.568 132 E N 2.552 122.692 120.200 -0.100 0.000 2.392 132 E HA 0.130 4.479 4.350 -0.002 0.000 0.256 132 E C -0.460 176.035 176.600 -0.175 0.000 1.145 132 E CA -0.056 56.272 56.400 -0.120 0.000 0.929 132 E CB 0.917 30.555 29.700 -0.104 0.000 0.998 132 E HN 0.223 nan 8.360 nan 0.000 0.442 133 M N 1.439 120.899 119.600 -0.234 0.000 2.364 133 M HA 0.376 4.855 4.480 -0.002 0.000 0.334 133 M C -0.607 175.382 176.300 -0.518 0.000 1.107 133 M CA -0.887 54.165 55.300 -0.413 0.000 0.988 133 M CB 1.632 33.930 32.600 -0.504 0.000 1.673 133 M HN 0.335 nan 8.290 nan 0.000 0.441 134 I N 3.266 123.510 120.570 -0.544 0.000 2.406 134 I HA 0.362 4.530 4.170 -0.002 0.000 0.290 134 I C -1.052 174.737 176.117 -0.548 0.000 0.999 134 I CA -0.480 60.573 61.300 -0.411 0.000 1.124 134 I CB 1.115 38.990 38.000 -0.209 0.000 1.289 134 I HN 0.567 nan 8.210 nan 0.000 0.441 135 F N 4.858 124.793 119.950 -0.026 0.000 2.303 135 F HA 0.352 4.878 4.527 -0.001 0.000 0.368 135 F C 1.627 177.419 175.800 -0.012 0.000 1.105 135 F CA -0.456 57.545 58.000 0.001 0.000 1.153 135 F CB 0.715 39.746 39.000 0.051 0.000 1.362 135 F HN 0.427 nan 8.300 nan 0.000 0.511 136 E N 1.631 121.882 120.200 0.085 0.000 2.106 136 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 136 E C 1.784 178.424 176.600 0.067 0.000 0.984 136 E CA 1.378 57.804 56.400 0.044 0.000 0.806 136 E CB -0.120 29.586 29.700 0.010 0.000 0.750 136 E HN 0.699 nan 8.360 nan 0.000 0.458 137 D N 0.666 121.122 120.400 0.093 0.000 2.149 137 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 137 D C 1.630 177.988 176.300 0.097 0.000 0.990 137 D CA 2.023 56.077 54.000 0.090 0.000 0.839 137 D CB -0.619 40.235 40.800 0.090 0.000 0.948 137 D HN 0.243 nan 8.370 nan 0.000 0.460 138 T N -4.448 110.174 114.554 0.114 0.000 3.085 138 T HA 0.168 4.517 4.350 -0.002 0.000 0.264 138 T C 0.404 175.126 174.700 0.037 0.000 1.019 138 T CA -0.153 61.999 62.100 0.086 0.000 0.910 138 T CB -0.437 68.491 68.868 0.100 0.000 1.059 138 T HN 0.035 nan 8.240 nan 0.000 0.542 139 N N 0.841 119.566 118.700 0.042 0.000 2.714 139 N HA -0.118 4.621 4.740 -0.002 0.000 0.253 139 N C -1.099 174.377 175.510 -0.057 0.000 1.024 139 N CA 0.393 53.437 53.050 -0.011 0.000 0.726 139 N CB -1.743 36.720 38.487 -0.041 0.000 0.908 139 N HN 0.700 nan 8.380 nan 0.000 0.542 140 L N -0.468 120.774 121.223 0.032 0.000 2.370 140 L HA 0.525 4.864 4.340 -0.002 0.000 0.266 140 L C 0.241 177.162 176.870 0.085 0.000 1.002 140 L CA -0.839 54.013 54.840 0.021 0.000 0.818 140 L CB 2.161 44.278 42.059 0.097 0.000 1.325 140 L HN 0.059 nan 8.230 nan 0.000 0.418 141 K N 2.289 122.687 120.400 -0.004 0.000 2.316 141 K HA 0.732 5.051 4.320 -0.002 0.000 0.251 141 K C -1.881 174.686 176.600 -0.056 0.000 0.934 141 K CA -0.687 55.574 56.287 -0.044 0.000 0.802 141 K CB 2.242 34.698 32.500 -0.073 0.000 1.171 141 K HN 0.402 nan 8.250 nan 0.000 0.426 142 L N 2.559 123.721 121.223 -0.101 0.000 2.439 142 L HA 0.483 4.822 4.340 -0.002 0.000 0.270 142 L C -1.576 175.214 176.870 -0.132 0.000 0.972 142 L CA 0.146 54.889 54.840 -0.161 0.000 0.836 142 L CB 2.189 44.097 42.059 -0.252 0.000 1.255 142 L HN 0.679 nan 8.230 nan 0.000 0.404 143 T N 5.149 119.642 114.554 -0.103 0.000 2.841 143 T HA 0.472 4.821 4.350 -0.002 0.000 0.283 143 T C -0.850 173.823 174.700 -0.045 0.000 1.000 143 T CA -0.429 61.630 62.100 -0.068 0.000 0.977 143 T CB 1.575 70.412 68.868 -0.052 0.000 0.979 143 T HN 0.522 nan 8.240 nan 0.000 0.446 144 L N 4.647 125.857 121.223 -0.021 0.000 2.361 144 L HA 0.275 4.614 4.340 -0.002 0.000 0.278 144 L C 0.591 177.461 176.870 -0.002 0.000 1.113 144 L CA 0.103 54.948 54.840 0.008 0.000 0.849 144 L CB -0.146 41.936 42.059 0.038 0.000 1.155 144 L HN 0.596 nan 8.230 nan 0.000 0.452 145 I N 2.292 122.862 120.570 -0.001 0.000 2.628 145 I HA 0.165 4.334 4.170 -0.002 0.000 0.255 145 I C 0.795 176.913 176.117 0.000 0.000 1.119 145 I CA 1.010 62.308 61.300 -0.003 0.000 1.448 145 I CB -0.921 37.076 38.000 -0.004 0.000 1.133 145 I HN 0.787 nan 8.210 nan 0.000 0.438 146 S N 0.599 116.300 115.700 0.003 0.000 2.615 146 S HA 0.588 5.057 4.470 -0.002 0.000 0.268 146 S C -1.126 173.477 174.600 0.006 0.000 1.146 146 S CA -0.925 57.277 58.200 0.004 0.000 0.818 146 S CB 2.376 65.575 63.200 -0.001 0.000 1.111 146 S HN 0.288 nan 8.310 nan 0.000 0.465 147 E N -0.017 120.187 120.200 0.007 0.000 2.366 147 E HA 0.640 4.989 4.350 -0.002 0.000 0.278 147 E C -2.133 174.462 176.600 -0.008 0.000 0.923 147 E CA -0.815 55.589 56.400 0.006 0.000 0.761 147 E CB 1.891 31.613 29.700 0.037 0.000 1.231 147 E HN 0.428 nan 8.360 nan 0.000 0.443 148 D N 2.577 122.962 120.400 -0.024 0.000 2.454 148 D HA 0.321 4.960 4.640 -0.002 0.000 0.247 148 D C -1.095 175.149 176.300 -0.093 0.000 1.129 148 D CA -0.474 53.499 54.000 -0.045 0.000 0.877 148 D CB 0.823 41.605 40.800 -0.031 0.000 1.082 148 D HN 0.500 nan 8.370 nan 0.000 0.537 149 I N 4.450 124.961 120.570 -0.099 0.000 2.312 149 I HA 0.197 4.366 4.170 -0.002 0.000 0.291 149 I C 0.818 176.803 176.117 -0.220 0.000 1.031 149 I CA -0.512 60.705 61.300 -0.139 0.000 1.293 149 I CB 0.599 38.556 38.000 -0.071 0.000 1.403 149 I HN 0.026 nan 8.210 nan 0.000 0.484 150 K N 3.328 123.483 120.400 -0.407 0.000 2.393 150 K HA 0.376 4.695 4.320 -0.002 0.000 0.241 150 K C 1.159 177.571 176.600 -0.315 0.000 1.055 150 K CA -0.441 55.569 56.287 -0.461 0.000 0.951 150 K CB 1.141 33.081 32.500 -0.933 0.000 1.285 150 K HN 0.554 nan 8.250 nan 0.000 0.500 151 S N -0.455 115.146 115.700 -0.165 0.000 2.402 151 S HA -0.162 4.307 4.470 -0.002 0.000 0.229 151 S C 1.488 176.121 174.600 0.054 0.000 1.021 151 S CA 1.273 59.473 58.200 -0.001 0.000 0.974 151 S CB -0.442 62.833 63.200 0.125 0.000 0.800 151 S HN 0.689 nan 8.310 nan 0.000 0.484 152 Y N -0.191 120.040 120.300 -0.114 0.000 2.672 152 Y HA 0.595 5.144 4.550 -0.002 0.000 0.252 152 Y C -0.106 175.703 175.900 -0.152 0.000 1.132 152 Y CA -1.950 56.083 58.100 -0.112 0.000 1.228 152 Y CB -0.309 38.093 38.460 -0.098 0.000 1.310 152 Y HN 0.369 nan 8.280 nan 0.000 0.549 153 Y N -1.971 117.978 120.300 -0.586 0.000 2.624 153 Y HA 0.834 5.383 4.550 -0.001 0.000 0.334 153 Y C -1.399 174.372 175.900 -0.216 0.000 1.155 153 Y CA -1.757 56.077 58.100 -0.444 0.000 1.046 153 Y CB 1.325 39.501 38.460 -0.474 0.000 1.316 153 Y HN -0.114 nan 8.280 nan 0.000 0.457 154 T N 2.324 116.890 114.554 0.020 0.000 2.881 154 T HA 0.601 4.950 4.350 -0.002 0.000 0.290 154 T C -1.426 173.351 174.700 0.128 0.000 1.000 154 T CA -0.707 61.388 62.100 -0.008 0.000 0.978 154 T CB 1.705 70.583 68.868 0.017 0.000 0.997 154 T HN 0.624 nan 8.240 nan 0.000 0.443 155 V N 4.130 124.073 119.914 0.050 0.000 2.417 155 V HA 0.566 4.685 4.120 -0.002 0.000 0.291 155 V C 0.025 176.065 176.094 -0.090 0.000 1.024 155 V CA -0.878 61.380 62.300 -0.070 0.000 0.861 155 V CB 1.456 33.239 31.823 -0.066 0.000 0.985 155 V HN 0.710 nan 8.190 nan 0.000 0.436 156 R N 3.378 123.800 120.500 -0.130 0.000 2.637 156 R HA 0.599 4.938 4.340 -0.002 0.000 0.291 156 R C -0.962 175.277 176.300 -0.100 0.000 0.963 156 R CA -0.774 55.288 56.100 -0.064 0.000 0.901 156 R CB 2.224 32.516 30.300 -0.012 0.000 1.160 156 R HN 0.672 nan 8.270 nan 0.000 0.457 157 Q N 2.733 122.500 119.800 -0.055 0.000 2.314 157 Q HA 0.425 4.764 4.340 -0.002 0.000 0.259 157 Q C -0.753 175.236 176.000 -0.019 0.000 0.951 157 Q CA -0.318 55.460 55.803 -0.042 0.000 0.909 157 Q CB 1.583 30.305 28.738 -0.027 0.000 1.236 157 Q HN 0.303 nan 8.270 nan 0.000 0.444 158 L N 1.342 122.557 121.223 -0.013 0.000 2.333 158 L HA 0.560 4.899 4.340 -0.002 0.000 0.269 158 L C -0.345 176.514 176.870 -0.018 0.000 1.010 158 L CA -0.835 53.990 54.840 -0.024 0.000 0.818 158 L CB 2.021 44.054 42.059 -0.044 0.000 1.306 158 L HN 0.572 nan 8.230 nan 0.000 0.430 159 E N 1.971 122.151 120.200 -0.032 0.000 2.165 159 E HA 0.446 4.795 4.350 -0.002 0.000 0.266 159 E C -1.697 174.889 176.600 -0.024 0.000 0.889 159 E CA -0.781 55.616 56.400 -0.005 0.000 0.756 159 E CB 1.879 31.580 29.700 0.001 0.000 1.131 159 E HN 0.354 nan 8.360 nan 0.000 0.411 160 L N 4.267 125.515 121.223 0.041 0.000 2.296 160 L HA 0.445 4.784 4.340 -0.002 0.000 0.286 160 L C -0.943 176.034 176.870 0.179 0.000 1.023 160 L CA -0.186 54.696 54.840 0.070 0.000 0.812 160 L CB 1.530 43.696 42.059 0.177 0.000 1.223 160 L HN 0.624 nan 8.230 nan 0.000 0.421 161 E N 3.598 123.817 120.200 0.032 0.000 2.199 161 E HA 0.250 4.599 4.350 -0.002 0.000 0.265 161 E C -1.076 175.351 176.600 -0.287 0.000 0.882 161 E CA -0.790 55.584 56.400 -0.042 0.000 0.759 161 E CB 1.136 30.818 29.700 -0.031 0.000 1.148 161 E HN 0.606 nan 8.360 nan 0.000 0.412 162 N N 5.131 123.476 118.700 -0.592 0.000 2.401 162 N HA 0.074 4.813 4.740 -0.002 0.000 0.255 162 N C 0.602 175.923 175.510 -0.316 0.000 1.110 162 N CA 0.099 52.706 53.050 -0.739 0.000 0.949 162 N CB 0.667 38.456 38.487 -1.163 0.000 1.110 162 N HN 0.667 nan 8.380 nan 0.000 0.490 163 L N 2.221 123.312 121.223 -0.219 0.000 2.291 163 L HA -0.080 4.259 4.340 -0.002 0.000 0.214 163 L C 1.794 178.608 176.870 -0.093 0.000 1.120 163 L CA 0.808 55.577 54.840 -0.120 0.000 0.799 163 L CB -0.272 41.735 42.059 -0.087 0.000 0.925 163 L HN 0.495 nan 8.230 nan 0.000 0.446 164 T N -1.393 113.093 114.554 -0.113 0.000 2.821 164 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 164 T C 1.832 176.506 174.700 -0.043 0.000 1.046 164 T CA 1.955 64.014 62.100 -0.068 0.000 1.139 164 T CB -0.198 68.629 68.868 -0.068 0.000 0.871 164 T HN 0.528 nan 8.240 nan 0.000 0.454 165 T N -1.401 113.123 114.554 -0.049 0.000 3.001 165 T HA 0.206 4.555 4.350 -0.002 0.000 0.251 165 T C 0.904 175.611 174.700 0.011 0.000 1.040 165 T CA 0.013 62.115 62.100 0.002 0.000 0.985 165 T CB -0.033 68.866 68.868 0.052 0.000 1.011 165 T HN 0.383 nan 8.240 nan 0.000 0.509 166 Q N 0.472 120.260 119.800 -0.019 0.000 2.416 166 Q HA -0.174 4.165 4.340 -0.002 0.000 0.235 166 Q C -0.806 175.225 176.000 0.051 0.000 0.773 166 Q CA 0.978 56.781 55.803 0.001 0.000 1.286 166 Q CB -1.810 26.933 28.738 0.007 0.000 1.556 166 Q HN 0.755 nan 8.270 nan 0.000 0.650 167 E N 1.249 121.513 120.200 0.107 0.000 2.373 167 E HA 0.275 4.623 4.350 -0.002 0.000 0.267 167 E C 0.385 177.165 176.600 0.301 0.000 1.032 167 E CA 0.696 57.236 56.400 0.235 0.000 0.889 167 E CB 0.698 30.644 29.700 0.409 0.000 0.984 167 E HN 0.243 nan 8.360 nan 0.000 0.425 168 T N 0.679 115.391 114.554 0.264 0.000 2.908 168 T HA 0.687 5.036 4.350 -0.002 0.000 0.290 168 T C -0.244 174.590 174.700 0.223 0.000 1.034 168 T CA -1.160 61.090 62.100 0.251 0.000 1.010 168 T CB 1.491 70.434 68.868 0.124 0.000 1.068 168 T HN 0.369 nan 8.240 nan 0.000 0.481 169 R N 0.575 121.207 120.500 0.220 0.000 2.673 169 R HA 0.452 4.791 4.340 -0.002 0.000 0.281 169 R C -0.982 175.362 176.300 0.074 0.000 0.991 169 R CA -0.861 55.291 56.100 0.088 0.000 0.896 169 R CB 2.472 32.760 30.300 -0.020 0.000 1.201 169 R HN 0.845 nan 8.270 nan 0.000 0.457 170 E N 3.445 123.665 120.200 0.032 0.000 2.229 170 E HA 0.197 4.546 4.350 -0.002 0.000 0.283 170 E C -0.610 176.000 176.600 0.017 0.000 1.030 170 E CA -0.427 55.987 56.400 0.023 0.000 0.836 170 E CB 0.687 30.394 29.700 0.012 0.000 1.068 170 E HN 0.271 nan 8.360 nan 0.000 0.401 171 I N 5.354 125.950 120.570 0.043 0.000 2.433 171 I HA 0.249 4.418 4.170 -0.002 0.000 0.292 171 I C -0.381 175.768 176.117 0.054 0.000 1.001 171 I CA -0.927 60.424 61.300 0.085 0.000 1.119 171 I CB 1.188 39.314 38.000 0.209 0.000 1.289 171 I HN 0.564 nan 8.210 nan 0.000 0.438 172 L N 5.681 126.922 121.223 0.030 0.000 2.289 172 L HA 0.358 4.697 4.340 -0.002 0.000 0.285 172 L C 0.073 176.854 176.870 -0.149 0.000 1.049 172 L CA -0.211 54.548 54.840 -0.134 0.000 0.804 172 L CB 0.861 42.792 42.059 -0.213 0.000 1.195 172 L HN 0.552 nan 8.230 nan 0.000 0.428 173 H N 4.154 122.976 119.070 -0.412 0.000 2.511 173 H HA 0.356 4.911 4.556 -0.002 0.000 0.328 173 H C -1.509 173.531 175.328 -0.480 0.000 1.044 173 H CA -0.510 55.366 56.048 -0.285 0.000 1.212 173 H CB 1.134 30.753 29.762 -0.239 0.000 1.428 173 H HN 0.321 nan 8.280 nan 0.000 0.483 174 F N 4.538 124.335 119.950 -0.254 0.000 2.347 174 F HA 0.189 4.716 4.527 -0.001 0.000 0.366 174 F C 0.301 176.117 175.800 0.027 0.000 1.107 174 F CA -0.582 57.372 58.000 -0.077 0.000 1.058 174 F CB 0.790 39.679 39.000 -0.184 0.000 1.236 174 F HN 0.544 nan 8.300 nan 0.000 0.456 175 H N 3.745 122.875 119.070 0.100 0.000 2.638 175 H HA 0.221 4.776 4.556 -0.002 0.000 0.303 175 H C -1.350 174.060 175.328 0.137 0.000 1.034 175 H CA -0.918 55.117 56.048 -0.021 0.000 1.225 175 H CB 0.717 30.395 29.762 -0.139 0.000 1.394 175 H HN 0.612 nan 8.280 nan 0.000 0.477 176 Y N 4.936 125.259 120.300 0.037 0.000 2.486 176 Y HA 0.021 4.570 4.550 -0.001 0.000 0.348 176 Y C 1.125 176.977 175.900 -0.079 0.000 1.000 176 Y CA 0.041 58.001 58.100 -0.233 0.000 1.253 176 Y CB 0.945 39.062 38.460 -0.571 0.000 1.140 176 Y HN 0.717 nan 8.280 nan 0.000 0.526 177 T N -1.502 113.043 114.554 -0.016 0.000 3.069 177 T HA 0.029 4.378 4.350 -0.002 0.000 0.252 177 T C 0.762 175.552 174.700 0.150 0.000 1.053 177 T CA 0.613 62.676 62.100 -0.061 0.000 0.964 177 T CB -0.264 68.461 68.868 -0.239 0.000 1.005 177 T HN 0.612 nan 8.240 nan 0.000 0.532 178 T N -2.235 112.520 114.554 0.334 0.000 3.380 178 T HA 0.273 4.622 4.350 -0.002 0.000 0.289 178 T C -0.793 174.148 174.700 0.402 0.000 1.012 178 T CA -0.774 61.512 62.100 0.310 0.000 0.944 178 T CB -0.386 68.624 68.868 0.237 0.000 1.172 178 T HN 0.362 nan 8.240 nan 0.000 0.502 179 W N 4.177 125.574 121.300 0.162 0.000 2.282 179 W HA 0.512 5.171 4.660 -0.002 0.000 0.322 179 W C -3.049 173.426 176.519 -0.072 0.000 1.011 179 W CA -3.454 53.844 57.345 -0.078 0.000 1.392 179 W CB 1.140 30.377 29.460 -0.371 0.000 1.215 179 W HN 0.092 nan 8.180 nan 0.000 0.394 180 P HA -0.025 nan 4.420 nan 0.000 0.269 180 P C -0.153 177.210 177.300 0.105 0.000 1.209 180 P CA 0.178 63.381 63.100 0.172 0.000 0.776 180 P CB 0.845 32.622 31.700 0.128 0.000 0.876 181 D N 1.638 122.053 120.400 0.024 0.000 2.455 181 D HA -0.004 4.635 4.640 -0.002 0.000 0.241 181 D C 0.331 176.655 176.300 0.039 0.000 1.138 181 D CA 0.212 54.150 54.000 -0.102 0.000 0.877 181 D CB -0.300 40.469 40.800 -0.052 0.000 1.187 181 D HN 0.347 nan 8.370 nan 0.000 0.451 182 F N -0.287 119.633 119.950 -0.050 0.000 3.069 182 F HA -0.227 4.299 4.527 -0.002 0.000 0.285 182 F C 1.074 176.869 175.800 -0.009 0.000 0.827 182 F CA 0.791 58.768 58.000 -0.038 0.000 1.108 182 F CB -1.457 37.519 39.000 -0.040 0.000 1.252 182 F HN 0.366 nan 8.300 nan 0.000 0.483 183 G N -0.690 108.192 108.800 0.138 0.000 3.108 183 G HA2 0.786 4.745 3.960 -0.002 0.000 0.268 183 G HA3 0.786 4.745 3.960 -0.002 0.000 0.268 183 G C -0.748 174.243 174.900 0.152 0.000 1.361 183 G CA -0.138 45.032 45.100 0.116 0.000 1.047 183 G HN 0.629 nan 8.290 nan 0.000 0.540 184 V N -2.991 116.849 119.914 -0.124 0.000 3.001 184 V HA 0.785 4.904 4.120 -0.002 0.000 0.314 184 V C -2.764 172.738 176.094 -0.988 0.000 1.099 184 V CA -2.514 59.411 62.300 -0.624 0.000 0.989 184 V CB 1.686 33.133 31.823 -0.626 0.000 1.040 184 V HN 0.544 nan 8.190 nan 0.000 0.434 185 P HA 0.209 nan 4.420 nan 0.000 0.270 185 P C 0.578 177.549 177.300 -0.548 0.000 1.227 185 P CA 0.018 62.440 63.100 -1.129 0.000 0.788 185 P CB 0.491 31.492 31.700 -1.164 0.000 0.926 186 E N -0.347 119.696 120.200 -0.262 0.000 2.150 186 E HA -0.057 4.292 4.350 -0.002 0.000 0.193 186 E C 0.376 176.943 176.600 -0.056 0.000 0.985 186 E CA 1.043 57.361 56.400 -0.137 0.000 0.814 186 E CB 0.031 29.669 29.700 -0.104 0.000 0.752 186 E HN 0.556 nan 8.360 nan 0.000 0.466 187 S N -1.852 113.844 115.700 -0.005 0.000 2.588 187 S HA 0.235 4.704 4.470 -0.002 0.000 0.269 187 S C -2.636 172.075 174.600 0.185 0.000 1.157 187 S CA -1.379 56.872 58.200 0.084 0.000 0.824 187 S CB 1.940 65.141 63.200 0.000 0.000 1.126 187 S HN -0.328 nan 8.310 nan 0.000 0.464 188 P HA -0.109 nan 4.420 nan 0.000 0.216 188 P C 1.663 178.852 177.300 -0.184 0.000 1.153 188 P CA 2.478 65.470 63.100 -0.180 0.000 0.858 188 P CB -0.209 31.282 31.700 -0.349 0.000 0.789 189 A N -0.739 121.966 122.820 -0.191 0.000 1.883 189 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 189 A C 2.378 179.906 177.584 -0.094 0.000 1.186 189 A CA 2.414 54.312 52.037 -0.232 0.000 0.624 189 A CB -1.596 17.404 19.000 0.000 0.000 0.822 189 A HN 0.140 nan 8.150 nan 0.000 0.444 190 S N -1.152 114.526 115.700 -0.037 0.000 2.359 190 S HA -0.151 4.318 4.470 -0.002 0.000 0.224 190 S C 1.688 176.425 174.600 0.229 0.000 1.035 190 S CA 1.544 59.720 58.200 -0.040 0.000 1.018 190 S CB -0.548 62.463 63.200 -0.314 0.000 0.876 190 S HN 0.625 nan 8.310 nan 0.000 0.448 191 F N 2.179 122.191 119.950 0.104 0.000 2.102 191 F HA -0.068 4.458 4.527 -0.001 0.000 0.298 191 F C 1.831 177.723 175.800 0.154 0.000 1.105 191 F CA 1.323 59.432 58.000 0.183 0.000 1.239 191 F CB -0.382 38.695 39.000 0.128 0.000 0.991 191 F HN 0.081 nan 8.300 nan 0.000 0.474 192 L N 0.143 121.284 121.223 -0.136 0.000 2.093 192 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 192 L C 2.237 179.026 176.870 -0.136 0.000 1.085 192 L CA 1.559 56.175 54.840 -0.374 0.000 0.755 192 L CB -0.946 40.407 42.059 -1.176 0.000 0.904 192 L HN 0.240 nan 8.230 nan 0.000 0.435 193 N N 0.341 119.031 118.700 -0.018 0.000 2.104 193 N HA -0.289 4.450 4.740 -0.002 0.000 0.190 193 N C 1.765 177.308 175.510 0.056 0.000 1.024 193 N CA 1.552 54.698 53.050 0.160 0.000 0.853 193 N CB -0.225 38.416 38.487 0.257 0.000 1.008 193 N HN 0.263 nan 8.380 nan 0.000 0.424 194 F N 0.287 120.144 119.950 -0.154 0.000 2.113 194 F HA -0.029 4.497 4.527 -0.002 0.000 0.297 194 F C 2.001 177.650 175.800 -0.252 0.000 1.103 194 F CA 0.848 58.642 58.000 -0.344 0.000 1.248 194 F CB -0.599 38.296 39.000 -0.176 0.000 0.999 194 F HN 0.152 nan 8.300 nan 0.000 0.475 195 L N -0.204 120.887 121.223 -0.220 0.000 2.042 195 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 195 L C 2.020 178.651 176.870 -0.399 0.000 1.076 195 L CA 1.955 56.573 54.840 -0.369 0.000 0.749 195 L CB -1.261 40.462 42.059 -0.559 0.000 0.893 195 L HN 0.141 nan 8.230 nan 0.000 0.432 196 F N -0.047 119.732 119.950 -0.284 0.000 2.234 196 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 196 F C 2.465 178.129 175.800 -0.227 0.000 1.087 196 F CA 1.534 59.410 58.000 -0.207 0.000 1.340 196 F CB -0.548 38.374 39.000 -0.130 0.000 1.031 196 F HN 0.109 nan 8.300 nan 0.000 0.500 197 K N 0.630 120.925 120.400 -0.175 0.000 2.026 197 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 197 K C 1.930 178.291 176.600 -0.398 0.000 1.048 197 K CA 1.436 57.593 56.287 -0.216 0.000 0.929 197 K CB -0.662 31.679 32.500 -0.265 0.000 0.713 197 K HN 0.089 nan 8.250 nan 0.000 0.439 198 V N 0.903 120.353 119.914 -0.773 0.000 2.295 198 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 198 V C 2.357 178.123 176.094 -0.546 0.000 1.049 198 V CA 2.189 63.833 62.300 -1.093 0.000 1.024 198 V CB -0.492 30.760 31.823 -0.952 0.000 0.648 198 V HN 0.313 nan 8.190 nan 0.000 0.447 199 R N -0.050 120.200 120.500 -0.418 0.000 2.091 199 R HA -0.171 4.168 4.340 -0.002 0.000 0.238 199 R C 2.296 178.499 176.300 -0.162 0.000 1.136 199 R CA 1.741 57.661 56.100 -0.300 0.000 0.959 199 R CB -0.342 29.694 30.300 -0.440 0.000 0.856 199 R HN 0.607 nan 8.270 nan 0.000 0.437 200 E N 0.245 120.375 120.200 -0.117 0.000 2.265 200 E HA -0.142 4.207 4.350 -0.002 0.000 0.196 200 E C 1.870 178.478 176.600 0.014 0.000 0.996 200 E CA 1.343 57.734 56.400 -0.015 0.000 0.832 200 E CB 0.018 29.733 29.700 0.025 0.000 0.756 200 E HN 0.367 nan 8.360 nan 0.000 0.491 201 S N -0.578 115.127 115.700 0.007 0.000 2.481 201 S HA -0.002 4.467 4.470 -0.002 0.000 0.231 201 S C 1.762 176.411 174.600 0.082 0.000 0.996 201 S CA 0.726 58.982 58.200 0.094 0.000 0.942 201 S CB 0.048 63.397 63.200 0.249 0.000 0.768 201 S HN 0.379 nan 8.310 nan 0.000 0.520 202 G N 0.413 109.240 108.800 0.044 0.000 2.179 202 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.260 202 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.260 202 G C 0.966 175.943 174.900 0.127 0.000 0.977 202 G CA 0.525 45.678 45.100 0.087 0.000 0.641 202 G HN 0.612 nan 8.290 nan 0.000 0.533 203 S N -0.230 115.498 115.700 0.047 0.000 2.442 203 S HA 0.073 4.542 4.470 -0.002 0.000 0.236 203 S C 1.962 176.583 174.600 0.035 0.000 1.007 203 S CA 1.217 59.428 58.200 0.018 0.000 0.965 203 S CB -0.120 63.100 63.200 0.034 0.000 0.773 203 S HN 0.531 nan 8.310 nan 0.000 0.504 204 L N 1.154 122.376 121.223 -0.001 0.000 2.611 204 L HA 0.219 4.558 4.340 -0.002 0.000 0.229 204 L C 0.978 177.836 176.870 -0.021 0.000 1.137 204 L CA -0.279 54.540 54.840 -0.034 0.000 0.901 204 L CB -0.172 41.839 42.059 -0.081 0.000 1.098 204 L HN 0.117 nan 8.230 nan 0.000 0.456 205 S N 1.424 117.155 115.700 0.053 0.000 2.560 205 S HA 0.101 4.570 4.470 -0.002 0.000 0.284 205 S C -1.058 173.509 174.600 -0.054 0.000 1.327 205 S CA -1.084 57.110 58.200 -0.009 0.000 1.055 205 S CB 0.770 63.948 63.200 -0.036 0.000 0.868 205 S HN 0.055 nan 8.310 nan 0.000 0.506 206 P HA -0.045 nan 4.420 nan 0.000 0.228 206 P C 0.540 177.769 177.300 -0.120 0.000 1.151 206 P CA 0.885 63.928 63.100 -0.094 0.000 0.770 206 P CB 0.018 31.667 31.700 -0.084 0.000 0.786 207 E N -1.288 118.796 120.200 -0.194 0.000 2.347 207 E HA -0.092 4.257 4.350 -0.002 0.000 0.196 207 E C 0.238 176.640 176.600 -0.330 0.000 1.008 207 E CA 0.426 56.661 56.400 -0.276 0.000 0.852 207 E CB -0.251 29.239 29.700 -0.350 0.000 0.783 207 E HN 0.573 nan 8.360 nan 0.000 0.505 208 H N -1.078 117.956 119.070 -0.060 0.000 2.615 208 H HA 0.388 4.943 4.556 -0.002 0.000 0.346 208 H C 0.613 175.894 175.328 -0.078 0.000 1.200 208 H CA -0.711 55.298 56.048 -0.066 0.000 1.264 208 H CB 1.269 30.999 29.762 -0.053 0.000 1.699 208 H HN 0.029 nan 8.280 nan 0.000 0.567 209 G N 0.597 109.436 108.800 0.064 0.000 2.716 209 G HA2 0.148 4.107 3.960 -0.002 0.000 0.251 209 G HA3 0.148 4.107 3.960 -0.002 0.000 0.251 209 G C -2.355 172.531 174.900 -0.024 0.000 1.224 209 G CA -0.978 44.113 45.100 -0.014 0.000 0.891 209 G HN 0.371 nan 8.290 nan 0.000 0.561 210 P HA 0.153 nan 4.420 nan 0.000 0.268 210 P C 0.235 177.507 177.300 -0.047 0.000 1.204 210 P CA -0.438 62.612 63.100 -0.083 0.000 0.768 210 P CB 0.794 32.442 31.700 -0.088 0.000 0.842 211 V N 3.979 123.878 119.914 -0.024 0.000 2.788 211 V HA -0.048 4.071 4.120 -0.002 0.000 0.307 211 V C 0.720 176.845 176.094 0.052 0.000 1.069 211 V CA 0.228 62.549 62.300 0.034 0.000 1.173 211 V CB 0.625 32.501 31.823 0.088 0.000 0.925 211 V HN 0.243 nan 8.190 nan 0.000 0.492 212 V N 5.924 125.854 119.914 0.026 0.000 2.432 212 V HA 0.353 4.472 4.120 -0.002 0.000 0.275 212 V C -0.015 176.114 176.094 0.059 0.000 1.043 212 V CA -0.253 62.051 62.300 0.006 0.000 0.925 212 V CB 1.506 33.266 31.823 -0.105 0.000 0.985 212 V HN 0.600 nan 8.190 nan 0.000 0.466 213 V N 5.631 125.575 119.914 0.050 0.000 2.540 213 V HA 0.647 4.766 4.120 -0.002 0.000 0.302 213 V C -0.539 175.568 176.094 0.022 0.000 1.035 213 V CA -0.608 61.669 62.300 -0.038 0.000 0.873 213 V CB 1.688 33.467 31.823 -0.073 0.000 0.992 213 V HN 1.179 nan 8.190 nan 0.000 0.428 214 H N 2.093 121.102 119.070 -0.102 0.000 3.016 214 H HA 0.846 5.401 4.556 -0.002 0.000 0.362 214 H C -0.217 175.023 175.328 -0.147 0.000 1.233 214 H CA -0.315 55.671 56.048 -0.103 0.000 1.124 214 H CB 1.474 31.197 29.762 -0.065 0.000 1.850 214 H HN 0.772 nan 8.280 nan 0.000 0.549 215 C N 0.062 119.329 119.300 -0.055 0.000 4.212 215 C HA 0.637 5.096 4.460 -0.002 0.000 0.235 215 C C 1.538 176.588 174.990 0.100 0.000 3.607 215 C CA 0.240 59.190 59.018 -0.114 0.000 1.820 215 C CB 0.819 28.375 27.740 -0.307 0.000 4.340 215 C HN 0.818 nan 8.230 nan 0.000 0.498 216 S N 1.063 116.776 115.700 0.021 0.000 2.341 216 S HA 0.189 4.658 4.470 -0.002 0.000 0.216 216 S C 1.957 176.686 174.600 0.215 0.000 1.034 216 S CA 1.190 59.469 58.200 0.131 0.000 0.964 216 S CB -0.769 62.524 63.200 0.156 0.000 0.882 216 S HN 1.027 nan 8.310 nan 0.000 0.469 217 A N 0.288 123.200 122.820 0.154 0.000 2.132 217 A HA 0.504 4.823 4.320 -0.002 0.000 0.213 217 A C 1.603 179.221 177.584 0.058 0.000 1.154 217 A CA 0.822 52.970 52.037 0.185 0.000 0.753 217 A CB -0.748 18.236 19.000 -0.026 0.000 0.826 217 A HN 1.033 nan 8.150 nan 0.000 0.469 218 G N -0.289 108.507 108.800 -0.007 0.000 2.160 218 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.244 218 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.244 218 G C 0.651 175.518 174.900 -0.055 0.000 1.022 218 G CA 0.873 45.959 45.100 -0.024 0.000 0.741 218 G HN 1.359 nan 8.290 nan 0.000 0.508 219 I N -5.034 115.481 120.570 -0.092 0.000 4.578 219 I HA 0.453 4.622 4.170 -0.002 0.000 0.312 219 I C 1.872 177.925 176.117 -0.106 0.000 1.224 219 I CA 0.907 62.161 61.300 -0.077 0.000 1.318 219 I CB -0.331 37.642 38.000 -0.045 0.000 1.388 219 I HN 0.048 nan 8.210 nan 0.000 0.461 220 G N 1.785 110.465 108.800 -0.199 0.000 2.518 220 G HA2 0.000 3.959 3.960 -0.002 0.000 0.213 220 G HA3 0.000 3.959 3.960 -0.002 0.000 0.213 220 G C 1.663 176.394 174.900 -0.281 0.000 1.226 220 G CA 0.501 45.465 45.100 -0.227 0.000 0.822 220 G HN 0.207 nan 8.290 nan 0.000 0.546 221 R N 0.448 120.642 120.500 -0.510 0.000 2.066 221 R HA 0.025 4.364 4.340 -0.002 0.000 0.232 221 R C 3.023 178.988 176.300 -0.559 0.000 1.131 221 R CA 1.383 56.955 56.100 -0.880 0.000 0.955 221 R CB -0.433 28.982 30.300 -1.474 0.000 0.851 221 R HN 0.275 nan 8.270 nan 0.000 0.432 222 S N 0.149 115.629 115.700 -0.367 0.000 2.370 222 S HA -0.136 4.333 4.470 -0.002 0.000 0.226 222 S C 2.035 176.607 174.600 -0.047 0.000 1.033 222 S CA 1.442 59.533 58.200 -0.183 0.000 1.011 222 S CB -0.505 62.608 63.200 -0.145 0.000 0.852 222 S HN 0.640 nan 8.310 nan 0.000 0.457 223 G N 1.040 109.806 108.800 -0.057 0.000 2.422 223 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.218 223 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.218 223 G C 1.452 176.382 174.900 0.049 0.000 1.146 223 G CA 1.439 46.539 45.100 0.001 0.000 0.769 223 G HN 0.490 nan 8.290 nan 0.000 0.547 224 T N 0.761 115.360 114.554 0.075 0.000 2.708 224 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 224 T C 1.917 176.754 174.700 0.229 0.000 1.037 224 T CA 1.171 63.366 62.100 0.157 0.000 1.146 224 T CB -0.333 68.696 68.868 0.269 0.000 0.865 224 T HN 0.265 nan 8.240 nan 0.000 0.435 225 F N 1.166 121.251 119.950 0.224 0.000 2.069 225 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 225 F C 2.743 178.628 175.800 0.142 0.000 1.113 225 F CA 1.442 59.670 58.000 0.382 0.000 1.214 225 F CB -0.816 38.366 39.000 0.304 0.000 0.978 225 F HN 0.242 nan 8.300 nan 0.000 0.474 226 C N 0.383 119.732 119.300 0.082 0.000 2.429 226 C HA -0.147 4.312 4.460 -0.002 0.000 0.277 226 C C 2.705 177.560 174.990 -0.226 0.000 1.262 226 C CA 1.243 60.062 59.018 -0.332 0.000 1.733 226 C CB -1.680 25.799 27.740 -0.434 0.000 2.010 226 C HN 0.671 nan 8.230 nan 0.000 0.483 227 L N 2.086 123.263 121.223 -0.076 0.000 2.017 227 L HA 0.073 4.412 4.340 -0.002 0.000 0.208 227 L C 2.664 179.514 176.870 -0.034 0.000 1.073 227 L CA 2.653 57.477 54.840 -0.027 0.000 0.745 227 L CB -1.153 40.918 42.059 0.021 0.000 0.894 227 L HN 0.370 nan 8.230 nan 0.000 0.432 228 A N -0.791 122.009 122.820 -0.033 0.000 1.877 228 A HA -0.291 4.028 4.320 -0.002 0.000 0.216 228 A C 2.104 179.674 177.584 -0.024 0.000 1.186 228 A CA 1.965 53.992 52.037 -0.018 0.000 0.620 228 A CB -1.097 17.924 19.000 0.035 0.000 0.822 228 A HN 0.595 nan 8.150 nan 0.000 0.443 229 D N -1.219 119.116 120.400 -0.109 0.000 2.097 229 D HA -0.113 4.526 4.640 -0.002 0.000 0.195 229 D C 1.956 178.256 176.300 0.001 0.000 0.989 229 D CA 1.999 55.924 54.000 -0.126 0.000 0.827 229 D CB -0.193 40.475 40.800 -0.220 0.000 0.966 229 D HN 0.338 nan 8.370 nan 0.000 0.456 230 T N -0.983 113.602 114.554 0.051 0.000 2.746 230 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 230 T C 2.180 176.909 174.700 0.050 0.000 1.039 230 T CA 1.217 63.378 62.100 0.102 0.000 1.142 230 T CB -0.593 68.355 68.868 0.132 0.000 0.866 230 T HN 0.299 nan 8.240 nan 0.000 0.444 231 C N 0.925 120.238 119.300 0.022 0.000 2.429 231 C HA 0.058 4.517 4.460 -0.002 0.000 0.277 231 C C 2.680 177.685 174.990 0.024 0.000 1.262 231 C CA 0.387 59.411 59.018 0.010 0.000 1.733 231 C CB -1.362 26.363 27.740 -0.026 0.000 2.010 231 C HN 0.516 nan 8.230 nan 0.000 0.483 232 L N 0.044 121.288 121.223 0.035 0.000 2.056 232 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 232 L C 2.531 179.440 176.870 0.066 0.000 1.078 232 L CA 0.917 55.800 54.840 0.072 0.000 0.749 232 L CB -0.680 41.444 42.059 0.109 0.000 0.901 232 L HN 0.304 nan 8.230 nan 0.000 0.433 233 L N -0.117 121.128 121.223 0.038 0.000 2.017 233 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 233 L C 2.329 179.218 176.870 0.032 0.000 1.073 233 L CA 1.743 56.600 54.840 0.029 0.000 0.745 233 L CB -0.434 41.634 42.059 0.015 0.000 0.894 233 L HN 0.088 nan 8.230 nan 0.000 0.432 234 L N -0.839 120.404 121.223 0.034 0.000 2.012 234 L HA -0.271 4.068 4.340 -0.002 0.000 0.210 234 L C 2.707 179.595 176.870 0.031 0.000 1.073 234 L CA 2.169 57.027 54.840 0.030 0.000 0.748 234 L CB -0.602 41.476 42.059 0.031 0.000 0.891 234 L HN 0.491 nan 8.230 nan 0.000 0.431 235 M N -2.090 117.532 119.600 0.036 0.000 2.296 235 M HA -0.128 4.351 4.480 -0.002 0.000 0.265 235 M C 1.670 177.994 176.300 0.040 0.000 1.064 235 M CA 1.783 57.105 55.300 0.037 0.000 1.109 235 M CB -0.591 32.033 32.600 0.041 0.000 1.396 235 M HN 0.013 nan 8.290 nan 0.000 0.430 236 D N 1.325 121.755 120.400 0.051 0.000 2.117 236 D HA -0.146 4.493 4.640 -0.002 0.000 0.198 236 D C 1.982 178.300 176.300 0.030 0.000 0.982 236 D CA 1.324 55.354 54.000 0.051 0.000 0.828 236 D CB -0.016 40.827 40.800 0.072 0.000 0.967 236 D HN 0.270 nan 8.370 nan 0.000 0.464 237 K N 0.596 121.011 120.400 0.024 0.000 2.097 237 K HA -0.026 4.293 4.320 -0.002 0.000 0.206 237 K C 1.932 178.539 176.600 0.012 0.000 1.049 237 K CA 1.243 57.539 56.287 0.015 0.000 0.933 237 K CB -0.036 32.470 32.500 0.011 0.000 0.717 237 K HN 0.070 nan 8.250 nan 0.000 0.442 238 R N 0.016 120.525 120.500 0.015 0.000 2.290 238 R HA 0.163 4.502 4.340 -0.002 0.000 0.197 238 R C -0.185 176.121 176.300 0.011 0.000 0.913 238 R CA -0.041 56.067 56.100 0.013 0.000 1.040 238 R CB 0.311 30.620 30.300 0.015 0.000 0.992 238 R HN -0.062 nan 8.270 nan 0.000 0.500 239 K N 1.982 122.389 120.400 0.012 0.000 3.311 239 K HA -0.194 4.125 4.320 -0.002 0.000 0.270 239 K C -0.872 175.734 176.600 0.010 0.000 0.927 239 K CA 0.916 57.208 56.287 0.009 0.000 0.706 239 K CB -1.328 31.171 32.500 -0.001 0.000 1.418 239 K HN 0.274 nan 8.250 nan 0.000 0.459 240 D N -0.842 119.567 120.400 0.016 0.000 2.381 240 D HA 0.250 4.889 4.640 -0.002 0.000 0.245 240 D C -1.996 174.316 176.300 0.021 0.000 1.297 240 D CA -1.862 52.148 54.000 0.016 0.000 0.931 240 D CB 1.289 42.098 40.800 0.015 0.000 1.334 240 D HN -0.155 nan 8.370 nan 0.000 0.535 241 P HA -0.142 nan 4.420 nan 0.000 0.218 241 P C 1.392 178.707 177.300 0.024 0.000 1.148 241 P CA 1.080 64.195 63.100 0.025 0.000 0.822 241 P CB 0.203 31.920 31.700 0.028 0.000 0.784 242 S N -0.822 114.892 115.700 0.024 0.000 2.507 242 S HA -0.096 4.373 4.470 -0.002 0.000 0.235 242 S C 1.873 176.488 174.600 0.026 0.000 0.988 242 S CA 1.177 59.393 58.200 0.027 0.000 0.944 242 S CB -1.426 61.790 63.200 0.026 0.000 0.762 242 S HN 0.261 nan 8.310 nan 0.000 0.526 243 S N 0.311 116.025 115.700 0.023 0.000 2.527 243 S HA 0.198 4.667 4.470 -0.002 0.000 0.222 243 S C 0.454 175.068 174.600 0.023 0.000 0.985 243 S CA -0.226 57.988 58.200 0.023 0.000 0.921 243 S CB -0.424 62.788 63.200 0.021 0.000 0.772 243 S HN 0.306 nan 8.310 nan 0.000 0.529 244 V N 2.877 122.802 119.914 0.019 0.000 2.407 244 V HA 0.409 4.528 4.120 -0.002 0.000 0.278 244 V C -0.507 175.591 176.094 0.006 0.000 1.037 244 V CA -0.727 61.580 62.300 0.011 0.000 0.900 244 V CB 1.395 33.219 31.823 0.001 0.000 0.983 244 V HN 0.316 nan 8.190 nan 0.000 0.459 245 D N 4.480 124.888 120.400 0.013 0.000 2.472 245 D HA 0.347 4.986 4.640 -0.002 0.000 0.234 245 D C 0.942 177.245 176.300 0.004 0.000 1.088 245 D CA -0.305 53.707 54.000 0.021 0.000 0.882 245 D CB 1.154 41.978 40.800 0.041 0.000 1.037 245 D HN 0.423 nan 8.370 nan 0.000 0.520 246 I N 2.714 123.248 120.570 -0.061 0.000 2.226 246 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 246 I C 2.227 178.350 176.117 0.010 0.000 1.100 246 I CA 0.858 62.091 61.300 -0.112 0.000 1.374 246 I CB 0.070 37.817 38.000 -0.421 0.000 1.057 246 I HN 0.287 nan 8.210 nan 0.000 0.413 247 K N 0.761 121.211 120.400 0.083 0.000 2.097 247 K HA -0.211 4.108 4.320 -0.002 0.000 0.205 247 K C 2.174 178.839 176.600 0.109 0.000 1.050 247 K CA 1.141 57.515 56.287 0.144 0.000 0.938 247 K CB -0.158 32.448 32.500 0.176 0.000 0.718 247 K HN 0.223 nan 8.250 nan 0.000 0.442 248 K N 1.202 121.653 120.400 0.085 0.000 2.057 248 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 248 K C 1.958 178.612 176.600 0.090 0.000 1.049 248 K CA 1.093 57.428 56.287 0.080 0.000 0.931 248 K CB 0.074 32.613 32.500 0.066 0.000 0.714 248 K HN -0.084 nan 8.250 nan 0.000 0.440 249 V N 1.612 121.573 119.914 0.079 0.000 2.343 249 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 249 V C 2.285 178.447 176.094 0.114 0.000 1.051 249 V CA 1.454 63.807 62.300 0.089 0.000 1.036 249 V CB -0.476 31.383 31.823 0.061 0.000 0.654 249 V HN 0.352 nan 8.190 nan 0.000 0.451 250 L N -0.286 121.003 121.223 0.110 0.000 2.046 250 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 250 L C 2.189 179.148 176.870 0.148 0.000 1.077 250 L CA 1.828 56.747 54.840 0.132 0.000 0.747 250 L CB -0.611 41.536 42.059 0.148 0.000 0.896 250 L HN 0.205 nan 8.230 nan 0.000 0.432 251 L N -0.699 120.603 121.223 0.132 0.000 2.083 251 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 251 L C 2.556 179.516 176.870 0.150 0.000 1.083 251 L CA 1.427 56.341 54.840 0.123 0.000 0.752 251 L CB -0.527 41.587 42.059 0.091 0.000 0.899 251 L HN 0.342 nan 8.230 nan 0.000 0.433 252 E N 0.549 120.849 120.200 0.167 0.000 2.051 252 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 252 E C 2.217 179.031 176.600 0.357 0.000 0.991 252 E CA 1.577 58.114 56.400 0.229 0.000 0.799 252 E CB -0.159 29.674 29.700 0.220 0.000 0.748 252 E HN 0.317 nan 8.360 nan 0.000 0.449 253 M N -0.290 119.500 119.600 0.317 0.000 2.108 253 M HA -0.138 4.341 4.480 -0.002 0.000 0.261 253 M C 2.280 178.824 176.300 0.407 0.000 1.066 253 M CA 1.590 57.114 55.300 0.375 0.000 1.107 253 M CB -0.226 32.501 32.600 0.212 0.000 1.356 253 M HN -0.007 nan 8.290 nan 0.000 0.406 254 R N 0.303 120.976 120.500 0.289 0.000 2.328 254 R HA -0.062 4.277 4.340 -0.002 0.000 0.207 254 R C 1.773 178.292 176.300 0.364 0.000 1.056 254 R CA 0.688 56.958 56.100 0.283 0.000 1.016 254 R CB -0.123 30.298 30.300 0.202 0.000 0.872 254 R HN 0.416 nan 8.270 nan 0.000 0.471 255 K N -0.572 119.987 120.400 0.264 0.000 2.283 255 K HA -0.091 4.228 4.320 -0.002 0.000 0.202 255 K C 0.946 177.645 176.600 0.165 0.000 1.048 255 K CA 1.119 57.498 56.287 0.154 0.000 0.948 255 K CB 0.121 32.480 32.500 -0.233 0.000 0.742 255 K HN 0.145 nan 8.250 nan 0.000 0.458 256 F N -0.180 120.054 119.950 0.474 0.000 2.622 256 F HA 0.218 4.744 4.527 -0.002 0.000 0.288 256 F C 0.786 176.704 175.800 0.197 0.000 1.120 256 F CA -0.240 57.955 58.000 0.324 0.000 1.423 256 F CB 0.581 39.688 39.000 0.179 0.000 1.127 256 F HN -0.216 nan 8.300 nan 0.000 0.588 257 R N 0.967 121.620 120.500 0.256 0.000 2.566 257 R HA 0.398 4.737 4.340 -0.002 0.000 0.271 257 R C -0.834 175.385 176.300 -0.135 0.000 1.071 257 R CA -0.756 55.244 56.100 -0.167 0.000 0.915 257 R CB 1.481 31.746 30.300 -0.059 0.000 1.228 257 R HN 0.104 nan 8.270 nan 0.000 0.449 258 M N 1.969 121.321 119.600 -0.414 0.000 2.248 258 M HA 0.370 4.849 4.480 -0.002 0.000 0.337 258 M C 0.871 177.166 176.300 -0.009 0.000 1.121 258 M CA 1.296 56.535 55.300 -0.102 0.000 1.155 258 M CB 0.759 33.281 32.600 -0.130 0.000 1.514 258 M HN 0.823 nan 8.290 nan 0.000 0.452 259 G N 2.293 111.130 108.800 0.063 0.000 2.153 259 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.252 259 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.252 259 G C -0.093 174.862 174.900 0.091 0.000 0.994 259 G CA 0.161 45.307 45.100 0.077 0.000 0.698 259 G HN 0.780 nan 8.290 nan 0.000 0.521 260 L N 0.562 121.840 121.223 0.091 0.000 2.534 260 L HA 0.401 4.740 4.340 -0.002 0.000 0.271 260 L C 1.331 178.285 176.870 0.140 0.000 1.178 260 L CA 0.052 54.944 54.840 0.086 0.000 0.907 260 L CB 0.118 42.232 42.059 0.092 0.000 1.164 260 L HN 0.344 nan 8.230 nan 0.000 0.482 261 I N 3.189 123.822 120.570 0.105 0.000 8.102 261 I HA -0.235 3.934 4.170 -0.002 0.000 0.126 261 I C 0.516 176.759 176.117 0.210 0.000 1.850 261 I CA 0.150 61.528 61.300 0.131 0.000 2.038 261 I CB -0.253 37.858 38.000 0.184 0.000 3.769 261 I HN 0.823 nan 8.210 nan 0.000 0.169 262 Q N 2.924 122.782 119.800 0.096 0.000 2.281 262 Q HA 0.160 4.499 4.340 -0.002 0.000 0.215 262 Q C 0.720 176.774 176.000 0.089 0.000 0.867 262 Q CA 1.188 57.107 55.803 0.194 0.000 0.940 262 Q CB 1.228 30.064 28.738 0.164 0.000 1.111 262 Q HN 0.862 nan 8.270 nan 0.000 0.513 263 T N -5.096 109.303 114.554 -0.258 0.000 2.883 263 T HA 0.639 4.988 4.350 -0.002 0.000 0.301 263 T C 0.769 174.960 174.700 -0.848 0.000 1.158 263 T CA -0.156 61.672 62.100 -0.452 0.000 1.007 263 T CB 1.703 70.500 68.868 -0.118 0.000 1.186 263 T HN -0.098 nan 8.240 nan 0.000 0.499 264 A N 0.834 123.234 122.820 -0.699 0.000 1.933 264 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 264 A C 1.881 179.317 177.584 -0.247 0.000 1.175 264 A CA 2.159 53.981 52.037 -0.358 0.000 0.628 264 A CB -1.172 17.830 19.000 0.003 0.000 0.814 264 A HN 0.940 nan 8.150 nan 0.000 0.444 265 D N -0.885 119.381 120.400 -0.222 0.000 2.183 265 D HA -0.095 4.544 4.640 -0.002 0.000 0.203 265 D C 2.145 178.348 176.300 -0.162 0.000 0.969 265 D CA 1.106 54.974 54.000 -0.220 0.000 0.842 265 D CB -0.145 40.572 40.800 -0.139 0.000 0.957 265 D HN 0.588 nan 8.370 nan 0.000 0.484 266 Q N -0.550 119.173 119.800 -0.127 0.000 2.124 266 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 266 Q C 2.029 178.034 176.000 0.008 0.000 0.977 266 Q CA 0.713 56.496 55.803 -0.033 0.000 0.850 266 Q CB -0.053 28.677 28.738 -0.014 0.000 0.901 266 Q HN 0.276 nan 8.270 nan 0.000 0.429 267 L N 0.951 122.147 121.223 -0.045 0.000 2.017 267 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 267 L C 2.376 179.252 176.870 0.010 0.000 1.073 267 L CA 1.803 56.704 54.840 0.101 0.000 0.745 267 L CB -0.432 41.769 42.059 0.237 0.000 0.894 267 L HN 0.047 nan 8.230 nan 0.000 0.432 268 R N -1.422 118.806 120.500 -0.453 0.000 2.091 268 R HA -0.270 4.069 4.340 -0.002 0.000 0.238 268 R C 2.386 178.547 176.300 -0.233 0.000 1.136 268 R CA 2.161 57.697 56.100 -0.940 0.000 0.959 268 R CB -0.679 28.723 30.300 -1.497 0.000 0.856 268 R HN 0.431 nan 8.270 nan 0.000 0.437 269 F N 1.391 121.186 119.950 -0.259 0.000 2.134 269 F HA -0.237 4.290 4.527 -0.001 0.000 0.299 269 F C 2.561 178.247 175.800 -0.190 0.000 1.097 269 F CA 1.935 59.804 58.000 -0.219 0.000 1.264 269 F CB -0.364 38.470 39.000 -0.276 0.000 1.001 269 F HN 0.177 nan 8.300 nan 0.000 0.479 270 S N -0.626 115.073 115.700 -0.002 0.000 2.368 270 S HA -0.282 4.187 4.470 -0.002 0.000 0.225 270 S C 1.980 176.530 174.600 -0.083 0.000 1.030 270 S CA 1.381 59.537 58.200 -0.073 0.000 0.999 270 S CB -1.436 61.785 63.200 0.036 0.000 0.844 270 S HN 0.481 nan 8.310 nan 0.000 0.459 271 Y N 2.041 122.297 120.300 -0.073 0.000 2.128 271 Y HA 0.023 4.572 4.550 -0.003 0.000 0.284 271 Y C 2.420 178.182 175.900 -0.231 0.000 1.154 271 Y CA 1.224 59.322 58.100 -0.003 0.000 1.149 271 Y CB -0.626 38.041 38.460 0.344 0.000 0.976 271 Y HN 0.213 nan 8.280 nan 0.000 0.505 272 L N -1.107 119.978 121.223 -0.229 0.000 2.046 272 L HA -0.268 4.071 4.340 -0.002 0.000 0.208 272 L C 2.657 179.237 176.870 -0.483 0.000 1.077 272 L CA 1.182 55.737 54.840 -0.476 0.000 0.747 272 L CB -0.878 40.838 42.059 -0.573 0.000 0.896 272 L HN 0.229 nan 8.230 nan 0.000 0.432 273 A N -0.434 122.007 122.820 -0.631 0.000 1.902 273 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 273 A C 2.309 179.760 177.584 -0.222 0.000 1.181 273 A CA 1.784 53.529 52.037 -0.487 0.000 0.623 273 A CB -0.765 17.892 19.000 -0.572 0.000 0.818 273 A HN 0.201 nan 8.150 nan 0.000 0.443 274 V N 0.091 119.899 119.914 -0.176 0.000 2.358 274 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 274 V C 2.407 178.470 176.094 -0.052 0.000 1.047 274 V CA 1.916 64.168 62.300 -0.079 0.000 1.035 274 V CB -0.682 31.083 31.823 -0.096 0.000 0.658 274 V HN 0.560 nan 8.190 nan 0.000 0.452 275 I N 0.144 120.657 120.570 -0.095 0.000 2.226 275 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 275 I C 2.617 178.715 176.117 -0.032 0.000 1.100 275 I CA 1.754 63.013 61.300 -0.068 0.000 1.374 275 I CB -0.277 37.645 38.000 -0.131 0.000 1.057 275 I HN 0.349 nan 8.210 nan 0.000 0.413 276 E N 1.370 121.529 120.200 -0.067 0.000 2.047 276 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 276 E C 2.193 178.900 176.600 0.177 0.000 0.987 276 E CA 1.683 58.097 56.400 0.022 0.000 0.799 276 E CB -0.571 29.083 29.700 -0.076 0.000 0.752 276 E HN 0.368 nan 8.360 nan 0.000 0.449 277 G N 0.160 109.021 108.800 0.102 0.000 2.432 277 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.219 277 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.219 277 G C 1.678 176.773 174.900 0.325 0.000 1.135 277 G CA 0.917 46.176 45.100 0.265 0.000 0.767 277 G HN 0.444 nan 8.290 nan 0.000 0.550 278 A N 0.994 123.926 122.820 0.188 0.000 1.986 278 A HA -0.087 4.232 4.320 -0.002 0.000 0.220 278 A C 2.283 179.952 177.584 0.141 0.000 1.171 278 A CA 2.024 54.149 52.037 0.147 0.000 0.640 278 A CB -0.351 18.695 19.000 0.078 0.000 0.811 278 A HN 0.428 nan 8.150 nan 0.000 0.451 279 K N -1.622 118.875 120.400 0.161 0.000 2.063 279 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 279 K C 1.778 178.431 176.600 0.089 0.000 1.048 279 K CA 1.672 58.025 56.287 0.109 0.000 0.928 279 K CB -0.347 32.221 32.500 0.114 0.000 0.713 279 K HN 0.559 nan 8.250 nan 0.000 0.442 280 F N 1.742 121.704 119.950 0.021 0.000 2.084 280 F HA -0.192 4.334 4.527 -0.002 0.000 0.296 280 F C 1.918 177.731 175.800 0.022 0.000 1.111 280 F CA 1.078 59.040 58.000 -0.063 0.000 1.224 280 F CB -0.000 38.912 39.000 -0.147 0.000 0.991 280 F HN -0.143 nan 8.300 nan 0.000 0.471 281 I N 0.512 121.187 120.570 0.175 0.000 2.194 281 I HA -0.307 3.862 4.170 -0.002 0.000 0.246 281 I C 1.912 177.988 176.117 -0.068 0.000 1.093 281 I CA 1.486 62.834 61.300 0.080 0.000 1.355 281 I CB -1.248 36.858 38.000 0.176 0.000 1.046 281 I HN 0.287 nan 8.210 nan 0.000 0.413 282 M N -0.328 119.243 119.600 -0.048 0.000 2.568 282 M HA 0.232 4.711 4.480 -0.002 0.000 0.226 282 M C 1.353 177.587 176.300 -0.110 0.000 1.148 282 M CA 0.532 55.796 55.300 -0.060 0.000 1.007 282 M CB -0.561 32.028 32.600 -0.017 0.000 1.651 282 M HN 0.454 nan 8.290 nan 0.000 0.488 283 G N 0.507 109.185 108.800 -0.204 0.000 2.192 283 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.193 283 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.193 283 G C -0.038 174.733 174.900 -0.214 0.000 0.999 283 G CA -0.161 44.800 45.100 -0.232 0.000 0.659 283 G HN 0.419 nan 8.290 nan 0.000 0.503 284 D N 1.548 121.836 120.400 -0.187 0.000 2.551 284 D HA 0.523 5.162 4.640 -0.002 0.000 0.223 284 D C 1.771 177.969 176.300 -0.169 0.000 1.144 284 D CA 0.464 54.379 54.000 -0.142 0.000 1.025 284 D CB 0.049 40.794 40.800 -0.091 0.000 1.085 284 D HN 0.136 nan 8.370 nan 0.000 0.506 285 S N 0.742 116.324 115.700 -0.197 0.000 2.392 285 S HA -0.260 4.209 4.470 -0.002 0.000 0.232 285 S C 2.079 176.660 174.600 -0.031 0.000 1.041 285 S CA 1.447 59.581 58.200 -0.110 0.000 1.026 285 S CB -0.269 62.877 63.200 -0.090 0.000 0.845 285 S HN 0.652 nan 8.310 nan 0.000 0.465 286 S N 2.052 117.691 115.700 -0.100 0.000 2.442 286 S HA -0.105 4.364 4.470 -0.002 0.000 0.236 286 S C 1.979 176.432 174.600 -0.244 0.000 1.007 286 S CA 1.048 59.168 58.200 -0.132 0.000 0.965 286 S CB -0.949 62.188 63.200 -0.105 0.000 0.773 286 S HN 0.554 nan 8.310 nan 0.000 0.504 287 V N -0.299 119.414 119.914 -0.334 0.000 2.626 287 V HA -0.165 3.954 4.120 -0.002 0.000 0.252 287 V C 2.643 178.004 176.094 -1.223 0.000 1.067 287 V CA 1.934 63.839 62.300 -0.657 0.000 1.081 287 V CB -1.460 29.996 31.823 -0.612 0.000 0.686 287 V HN 0.589 nan 8.190 nan 0.000 0.468 288 Q N 0.643 119.826 119.800 -1.028 0.000 2.084 288 Q HA -0.309 4.030 4.340 -0.002 0.000 0.202 288 Q C 2.100 177.827 176.000 -0.455 0.000 0.978 288 Q CA 2.465 57.667 55.803 -1.002 0.000 0.844 288 Q CB -0.258 28.035 28.738 -0.742 0.000 0.898 288 Q HN 0.774 nan 8.270 nan 0.000 0.426 289 D N -0.653 119.568 120.400 -0.298 0.000 2.183 289 D HA -0.137 4.502 4.640 -0.002 0.000 0.203 289 D C 1.800 178.027 176.300 -0.123 0.000 0.969 289 D CA 0.982 54.897 54.000 -0.142 0.000 0.842 289 D CB 0.184 40.930 40.800 -0.090 0.000 0.957 289 D HN 0.316 nan 8.370 nan 0.000 0.484 290 Q N -0.767 118.908 119.800 -0.208 0.000 2.084 290 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 290 Q C 1.800 177.804 176.000 0.007 0.000 0.978 290 Q CA 1.077 56.808 55.803 -0.121 0.000 0.844 290 Q CB -0.149 28.491 28.738 -0.163 0.000 0.898 290 Q HN 0.484 nan 8.270 nan 0.000 0.426 291 W N 1.434 122.687 121.300 -0.079 0.000 2.338 291 W HA -0.139 4.520 4.660 -0.002 0.000 0.304 291 W C 2.079 178.566 176.519 -0.053 0.000 1.212 291 W CA 0.755 58.053 57.345 -0.078 0.000 1.264 291 W CB -0.872 28.525 29.460 -0.105 0.000 1.142 291 W HN 0.200 nan 8.180 nan 0.000 0.512 292 K N 0.531 121.041 120.400 0.184 0.000 2.032 292 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 292 K C 1.829 178.476 176.600 0.078 0.000 1.048 292 K CA 1.701 58.072 56.287 0.141 0.000 0.927 292 K CB -0.068 32.489 32.500 0.096 0.000 0.712 292 K HN -0.125 nan 8.250 nan 0.000 0.441 293 E N 0.947 121.166 120.200 0.031 0.000 2.051 293 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 293 E C 2.132 178.643 176.600 -0.148 0.000 0.991 293 E CA 1.095 57.489 56.400 -0.009 0.000 0.799 293 E CB -0.283 29.419 29.700 0.004 0.000 0.748 293 E HN 0.373 nan 8.360 nan 0.000 0.449 294 L N 1.410 122.545 121.223 -0.148 0.000 2.275 294 L HA -0.112 4.227 4.340 -0.002 0.000 0.215 294 L C 2.431 178.963 176.870 -0.563 0.000 1.119 294 L CA 1.189 55.840 54.840 -0.315 0.000 0.790 294 L CB -0.389 41.627 42.059 -0.072 0.000 0.919 294 L HN 0.101 nan 8.230 nan 0.000 0.443 295 S N -1.946 113.582 115.700 -0.285 0.000 2.527 295 S HA -0.126 4.343 4.470 -0.002 0.000 0.222 295 S C 0.669 175.206 174.600 -0.105 0.000 0.985 295 S CA 0.069 58.157 58.200 -0.186 0.000 0.921 295 S CB -0.470 62.794 63.200 0.107 0.000 0.772 295 S HN 0.619 nan 8.310 nan 0.000 0.529 296 H N 1.471 120.605 119.070 0.106 0.000 2.713 296 H HA -0.164 4.391 4.556 -0.002 0.000 0.311 296 H C 1.049 176.478 175.328 0.170 0.000 1.175 296 H CA 0.821 56.930 56.048 0.101 0.000 1.143 296 H CB -2.160 27.632 29.762 0.050 0.000 1.434 296 H HN 0.872 nan 8.280 nan 0.000 0.418 297 E N -0.376 120.007 120.200 0.305 0.000 2.268 297 E HA -0.114 4.235 4.350 -0.002 0.000 0.195 297 E C 0.554 177.219 176.600 0.108 0.000 0.995 297 E CA 1.018 57.595 56.400 0.294 0.000 0.836 297 E CB 0.304 30.199 29.700 0.325 0.000 0.763 297 E HN 0.474 nan 8.360 nan 0.000 0.491 298 D N 0.000 120.464 120.400 0.106 0.000 6.856 298 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 298 D CA 0.000 54.030 54.000 0.049 0.000 0.868 298 D CB 0.000 40.832 40.800 0.053 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683