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 1oeo_1_X 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 VVHXSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI M 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 0.000 176.656 176.600 0.093 0.000 1.382 2 E CA 0.000 56.437 56.400 0.061 0.000 0.976 2 E CB 0.000 29.732 29.700 0.053 0.000 0.812 3 M N -0.218 119.442 119.600 0.101 0.000 2.446 3 M HA 0.036 4.517 4.480 0.001 0.000 0.263 3 M C 1.389 177.851 176.300 0.269 0.000 1.066 3 M CA 1.694 57.099 55.300 0.175 0.000 1.087 3 M CB -0.203 32.463 32.600 0.110 0.000 1.406 3 M HN 0.485 nan 8.290 nan 0.000 0.459 4 E N 1.435 121.744 120.200 0.182 0.000 2.118 4 E HA -0.187 4.164 4.350 0.001 0.000 0.195 4 E C 1.645 178.387 176.600 0.236 0.000 0.992 4 E CA 1.307 57.825 56.400 0.196 0.000 0.804 4 E CB 0.201 29.959 29.700 0.098 0.000 0.741 4 E HN 0.523 nan 8.360 nan 0.000 0.458 5 K N 0.558 121.056 120.400 0.164 0.000 2.062 5 K HA -0.130 4.190 4.320 0.001 0.000 0.205 5 K C 2.027 178.701 176.600 0.125 0.000 1.051 5 K CA 0.901 57.264 56.287 0.127 0.000 0.941 5 K CB -0.445 32.102 32.500 0.079 0.000 0.719 5 K HN 0.253 nan 8.250 nan 0.000 0.440 6 E N 0.408 120.696 120.200 0.148 0.000 2.070 6 E HA -0.218 4.133 4.350 0.001 0.000 0.197 6 E C 1.926 178.575 176.600 0.082 0.000 1.004 6 E CA 1.154 57.624 56.400 0.117 0.000 0.805 6 E CB -0.166 29.653 29.700 0.198 0.000 0.744 6 E HN 0.216 nan 8.360 nan 0.000 0.451 7 F N 1.888 121.893 119.950 0.091 0.000 2.046 7 F HA -0.210 4.318 4.527 0.001 0.000 0.297 7 F C 2.170 178.005 175.800 0.058 0.000 1.123 7 F CA 2.063 60.120 58.000 0.094 0.000 1.199 7 F CB -0.235 38.917 39.000 0.253 0.000 0.972 7 F HN 0.010 nan 8.300 nan 0.000 0.474 8 E N -0.286 120.046 120.200 0.219 0.000 2.130 8 E HA -0.336 4.015 4.350 0.001 0.000 0.196 8 E C 2.224 178.788 176.600 -0.060 0.000 0.998 8 E CA 1.562 58.012 56.400 0.083 0.000 0.806 8 E CB -0.434 29.361 29.700 0.159 0.000 0.738 8 E HN 0.628 nan 8.360 nan 0.000 0.459 9 Q N 0.755 120.511 119.800 -0.074 0.000 2.046 9 Q HA -0.173 4.168 4.340 0.001 0.000 0.200 9 Q C 2.309 178.162 176.000 -0.245 0.000 0.975 9 Q CA 1.108 56.836 55.803 -0.125 0.000 0.836 9 Q CB -0.062 28.619 28.738 -0.095 0.000 0.896 9 Q HN 0.290 nan 8.270 nan 0.000 0.428 10 I N 1.335 121.656 120.570 -0.415 0.000 2.194 10 I HA -0.308 3.863 4.170 0.001 0.000 0.246 10 I C 1.944 177.695 176.117 -0.611 0.000 1.093 10 I CA 1.369 62.235 61.300 -0.724 0.000 1.355 10 I CB -0.369 36.777 38.000 -1.424 0.000 1.046 10 I HN 0.227 nan 8.210 nan 0.000 0.413 11 D N 0.907 121.060 120.400 -0.412 0.000 2.087 11 D HA -0.229 4.412 4.640 0.001 0.000 0.192 11 D C 2.145 178.382 176.300 -0.106 0.000 0.993 11 D CA 1.380 55.292 54.000 -0.147 0.000 0.828 11 D CB -0.180 40.515 40.800 -0.175 0.000 0.968 11 D HN 0.175 nan 8.370 nan 0.000 0.448 12 K N 0.082 120.416 120.400 -0.109 0.000 2.063 12 K HA -0.080 4.241 4.320 0.001 0.000 0.208 12 K C 1.983 178.534 176.600 -0.082 0.000 1.048 12 K CA 1.325 57.569 56.287 -0.071 0.000 0.928 12 K CB 0.002 32.469 32.500 -0.056 0.000 0.713 12 K HN -0.044 nan 8.250 nan 0.000 0.442 13 S N -0.499 115.125 115.700 -0.126 0.000 2.481 13 S HA 0.035 4.506 4.470 0.001 0.000 0.231 13 S C 0.863 175.396 174.600 -0.113 0.000 0.996 13 S CA 0.730 58.857 58.200 -0.122 0.000 0.942 13 S CB 0.178 63.283 63.200 -0.158 0.000 0.768 13 S HN 0.639 nan 8.310 nan 0.000 0.520 14 G N 2.171 110.901 108.800 -0.116 0.000 2.323 14 G HA2 -0.280 3.680 3.960 0.001 0.000 0.292 14 G HA3 -0.280 3.680 3.960 0.001 0.000 0.292 14 G C 0.441 175.287 174.900 -0.090 0.000 1.040 14 G CA 0.575 45.641 45.100 -0.058 0.000 0.942 14 G HN 0.772 nan 8.290 nan 0.000 0.506 15 S N -2.338 113.219 115.700 -0.238 0.000 2.601 15 S HA 0.221 4.692 4.470 0.001 0.000 0.244 15 S C 1.405 175.857 174.600 -0.247 0.000 1.001 15 S CA 0.316 58.385 58.200 -0.219 0.000 0.984 15 S CB -0.212 62.852 63.200 -0.228 0.000 0.842 15 S HN 0.529 nan 8.310 nan 0.000 0.474 16 W N 2.097 123.358 121.300 -0.066 0.000 2.318 16 W HA -0.120 4.541 4.660 0.001 0.000 0.313 16 W C 2.760 179.307 176.519 0.048 0.000 1.221 16 W CA 1.251 58.572 57.345 -0.041 0.000 1.266 16 W CB -0.497 28.918 29.460 -0.074 0.000 1.150 16 W HN 0.502 nan 8.180 nan 0.000 0.496 17 A N 0.371 123.350 122.820 0.264 0.000 1.908 17 A HA -0.130 4.191 4.320 0.001 0.000 0.218 17 A C 2.043 179.737 177.584 0.184 0.000 1.181 17 A CA 2.561 54.735 52.037 0.229 0.000 0.627 17 A CB -1.348 17.743 19.000 0.152 0.000 0.818 17 A HN 0.233 nan 8.150 nan 0.000 0.445 18 A N -0.162 122.713 122.820 0.091 0.000 1.898 18 A HA -0.021 4.300 4.320 0.001 0.000 0.216 18 A C 2.022 179.634 177.584 0.047 0.000 1.181 18 A CA 1.525 53.586 52.037 0.041 0.000 0.620 18 A CB -0.464 18.528 19.000 -0.013 0.000 0.819 18 A HN 0.410 nan 8.150 nan 0.000 0.442 19 I N -1.444 119.153 120.570 0.045 0.000 2.179 19 I HA -0.228 3.943 4.170 0.001 0.000 0.242 19 I C 2.415 178.639 176.117 0.179 0.000 1.088 19 I CA 1.624 62.966 61.300 0.070 0.000 1.357 19 I CB -1.561 36.441 38.000 0.005 0.000 1.051 19 I HN 0.542 nan 8.210 nan 0.000 0.409 20 Y N 2.067 122.457 120.300 0.150 0.000 2.097 20 Y HA -0.328 4.223 4.550 0.001 0.000 0.282 20 Y C 2.854 178.827 175.900 0.122 0.000 1.152 20 Y CA 2.311 60.511 58.100 0.167 0.000 1.136 20 Y CB -0.588 37.984 38.460 0.186 0.000 0.975 20 Y HN 0.148 nan 8.280 nan 0.000 0.498 21 Q N 0.632 120.425 119.800 -0.012 0.000 2.135 21 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 21 Q C 1.839 177.803 176.000 -0.061 0.000 0.981 21 Q CA 2.247 57.998 55.803 -0.086 0.000 0.856 21 Q CB -0.762 27.983 28.738 0.011 0.000 0.902 21 Q HN 0.605 nan 8.270 nan 0.000 0.425 22 D N -0.846 119.548 120.400 -0.009 0.000 2.144 22 D HA -0.127 4.514 4.640 0.001 0.000 0.199 22 D C 1.706 178.027 176.300 0.033 0.000 0.984 22 D CA 1.248 55.265 54.000 0.027 0.000 0.834 22 D CB -0.147 40.671 40.800 0.030 0.000 0.955 22 D HN 0.414 nan 8.370 nan 0.000 0.465 23 I N 0.048 120.612 120.570 -0.010 0.000 2.163 23 I HA -0.251 3.920 4.170 0.001 0.000 0.243 23 I C 2.598 178.671 176.117 -0.073 0.000 1.085 23 I CA 0.947 62.238 61.300 -0.014 0.000 1.347 23 I CB -0.211 37.807 38.000 0.031 0.000 1.044 23 I HN 0.022 nan 8.210 nan 0.000 0.408 24 R N -0.370 120.012 120.500 -0.198 0.000 2.091 24 R HA -0.245 4.096 4.340 0.001 0.000 0.238 24 R C 2.331 178.600 176.300 -0.052 0.000 1.136 24 R CA 1.862 57.861 56.100 -0.168 0.000 0.959 24 R CB -0.769 29.378 30.300 -0.255 0.000 0.856 24 R HN 0.472 nan 8.270 nan 0.000 0.437 25 H N 0.945 119.959 119.070 -0.093 0.000 2.389 25 H HA -0.048 4.509 4.556 0.001 0.000 0.299 25 H C 1.608 176.905 175.328 -0.052 0.000 1.081 25 H CA 1.411 57.423 56.048 -0.061 0.000 1.345 25 H CB 0.213 29.946 29.762 -0.049 0.000 1.393 25 H HN 0.025 nan 8.280 nan 0.000 0.520 26 E N 0.532 120.689 120.200 -0.072 0.000 2.435 26 E HA 0.137 4.488 4.350 0.001 0.000 0.195 26 E C 0.687 177.222 176.600 -0.108 0.000 1.029 26 E CA 0.580 56.919 56.400 -0.102 0.000 0.865 26 E CB -0.260 29.439 29.700 -0.001 0.000 0.833 26 E HN 0.521 nan 8.360 nan 0.000 0.510 27 A N 1.197 123.967 122.820 -0.084 0.000 2.466 27 A HA 0.177 4.498 4.320 0.001 0.000 0.238 27 A C 0.561 178.078 177.584 -0.111 0.000 1.074 27 A CA -0.149 51.862 52.037 -0.042 0.000 0.774 27 A CB 0.323 19.328 19.000 0.009 0.000 1.015 27 A HN 0.048 nan 8.150 nan 0.000 0.498 28 S N 0.390 116.024 115.700 -0.108 0.000 2.579 28 S HA 0.322 4.792 4.470 0.001 0.000 0.275 28 S C -0.281 174.070 174.600 -0.416 0.000 1.345 28 S CA -0.077 57.909 58.200 -0.358 0.000 1.031 28 S CB 0.638 63.650 63.200 -0.313 0.000 0.892 28 S HN 0.720 nan 8.310 nan 0.000 0.529 29 D N 0.428 120.377 120.400 -0.752 0.000 2.549 29 D HA 0.562 5.202 4.640 0.001 0.000 0.251 29 D C -1.381 174.383 176.300 -0.892 0.000 1.153 29 D CA -0.329 53.339 54.000 -0.552 0.000 0.861 29 D CB 0.456 41.091 40.800 -0.276 0.000 1.207 29 D HN 0.315 nan 8.370 nan 0.000 0.543 30 F N 2.675 122.313 119.950 -0.519 0.000 2.603 30 F HA 0.541 5.069 4.527 0.001 0.000 0.317 30 F C -1.717 174.021 175.800 -0.105 0.000 1.066 30 F CA -1.942 55.779 58.000 -0.466 0.000 0.941 30 F CB 2.118 40.579 39.000 -0.898 0.000 1.291 30 F HN 0.130 nan 8.300 nan 0.000 0.472 31 P HA 0.126 nan 4.420 nan 0.000 0.271 31 P C -0.889 176.592 177.300 0.302 0.000 1.218 31 P CA -0.298 62.930 63.100 0.212 0.000 0.780 31 P CB 0.801 32.588 31.700 0.145 0.000 0.901 32 C N 3.031 122.478 119.300 0.245 0.000 3.163 32 C HA 0.313 4.773 4.460 0.001 0.000 0.228 32 C C 1.955 177.008 174.990 0.105 0.000 1.593 32 C CA -0.509 58.632 59.018 0.205 0.000 1.489 32 C CB -1.020 26.837 27.740 0.196 0.000 2.294 32 C HN 0.639 nan 8.230 nan 0.000 0.508 33 R N 0.514 121.066 120.500 0.086 0.000 2.075 33 R HA -0.074 4.266 4.340 0.001 0.000 0.232 33 R C 1.921 178.213 176.300 -0.014 0.000 1.126 33 R CA 1.331 57.452 56.100 0.036 0.000 0.963 33 R CB -0.129 30.195 30.300 0.039 0.000 0.858 33 R HN 0.503 nan 8.270 nan 0.000 0.435 34 V N 1.114 121.026 119.914 -0.003 0.000 2.343 34 V HA -0.231 3.890 4.120 0.001 0.000 0.247 34 V C 2.502 178.407 176.094 -0.314 0.000 1.051 34 V CA 1.911 64.164 62.300 -0.077 0.000 1.036 34 V CB -0.776 31.074 31.823 0.044 0.000 0.654 34 V HN 0.375 nan 8.190 nan 0.000 0.451 35 A N -0.597 122.073 122.820 -0.251 0.000 1.978 35 A HA -0.195 4.126 4.320 0.001 0.000 0.220 35 A C 2.135 179.527 177.584 -0.320 0.000 1.170 35 A CA 1.588 53.364 52.037 -0.435 0.000 0.636 35 A CB -0.293 18.713 19.000 0.009 0.000 0.810 35 A HN 0.416 nan 8.150 nan 0.000 0.448 36 K N -0.720 119.584 120.400 -0.161 0.000 2.393 36 K HA 0.215 4.536 4.320 0.001 0.000 0.193 36 K C -0.137 176.403 176.600 -0.100 0.000 1.026 36 K CA -0.269 55.962 56.287 -0.093 0.000 1.064 36 K CB -0.242 32.241 32.500 -0.028 0.000 0.833 36 K HN 0.291 nan 8.250 nan 0.000 0.521 37 L N 2.130 123.269 121.223 -0.140 0.000 2.525 37 L HA 0.013 4.354 4.340 0.001 0.000 0.278 37 L C -1.286 175.524 176.870 -0.099 0.000 1.218 37 L CA -1.228 53.547 54.840 -0.109 0.000 0.878 37 L CB 0.056 42.040 42.059 -0.124 0.000 1.127 37 L HN -0.080 nan 8.230 nan 0.000 0.492 38 P HA -0.223 nan 4.420 nan 0.000 0.216 38 P C 1.188 178.463 177.300 -0.042 0.000 1.157 38 P CA 1.814 64.889 63.100 -0.041 0.000 0.880 38 P CB 0.114 31.800 31.700 -0.024 0.000 0.791 39 K N -1.471 118.903 120.400 -0.042 0.000 2.360 39 K HA -0.093 4.228 4.320 0.001 0.000 0.201 39 K C 1.134 177.713 176.600 -0.036 0.000 1.046 39 K CA 1.401 57.671 56.287 -0.028 0.000 0.940 39 K CB -0.625 31.865 32.500 -0.018 0.000 0.748 39 K HN 0.101 nan 8.250 nan 0.000 0.465 40 N N 1.136 119.778 118.700 -0.096 0.000 2.280 40 N HA 0.018 4.759 4.740 0.001 0.000 0.192 40 N C 0.909 176.377 175.510 -0.071 0.000 1.109 40 N CA 0.250 53.221 53.050 -0.133 0.000 0.855 40 N CB 0.422 38.624 38.487 -0.474 0.000 0.974 40 N HN 0.302 nan 8.380 nan 0.000 0.482 41 K N 1.538 121.909 120.400 -0.049 0.000 2.113 41 K HA -0.154 4.166 4.320 0.001 0.000 0.208 41 K C 0.913 177.518 176.600 0.009 0.000 1.047 41 K CA 1.603 57.877 56.287 -0.021 0.000 0.928 41 K CB 0.076 32.568 32.500 -0.015 0.000 0.716 41 K HN 0.253 nan 8.250 nan 0.000 0.446 42 N N -0.280 118.435 118.700 0.025 0.000 2.383 42 N HA -0.045 4.696 4.740 0.001 0.000 0.192 42 N C 0.617 176.167 175.510 0.067 0.000 1.141 42 N CA 0.299 53.369 53.050 0.034 0.000 0.851 42 N CB 0.224 38.730 38.487 0.032 0.000 0.976 42 N HN 0.109 nan 8.380 nan 0.000 0.465 43 R N -0.755 119.812 120.500 0.112 0.000 2.362 43 R HA 0.237 4.578 4.340 0.001 0.000 0.227 43 R C -0.522 175.884 176.300 0.178 0.000 0.905 43 R CA -0.143 56.071 56.100 0.189 0.000 1.067 43 R CB 0.139 30.642 30.300 0.337 0.000 1.078 43 R HN 0.179 nan 8.270 nan 0.000 0.516 44 N N 0.766 119.532 118.700 0.111 0.000 2.372 44 N HA 0.125 4.866 4.740 0.001 0.000 0.285 44 N C 0.101 175.593 175.510 -0.029 0.000 1.008 44 N CA -0.229 52.867 53.050 0.077 0.000 0.880 44 N CB 2.171 40.712 38.487 0.090 0.000 1.239 44 N HN 0.004 nan 8.380 nan 0.000 0.484 45 R N 1.995 122.426 120.500 -0.115 0.000 2.075 45 R HA 0.032 4.372 4.340 0.001 0.000 0.226 45 R C -0.344 175.685 176.300 -0.452 0.000 1.114 45 R CA 1.267 57.156 56.100 -0.351 0.000 0.972 45 R CB 0.247 30.239 30.300 -0.512 0.000 0.869 45 R HN 0.539 nan 8.270 nan 0.000 0.437 46 Y N -0.859 119.451 120.300 0.017 0.000 2.361 46 Y HA 0.293 4.844 4.550 0.002 0.000 0.337 46 Y C 0.607 176.518 175.900 0.019 0.000 0.965 46 Y CA -1.105 57.003 58.100 0.014 0.000 1.091 46 Y CB 1.816 40.281 38.460 0.008 0.000 1.182 46 Y HN -0.195 nan 8.280 nan 0.000 0.450 47 R N 1.456 122.057 120.500 0.169 0.000 2.120 47 R HA -0.143 4.198 4.340 0.001 0.000 0.234 47 R C 1.168 177.526 176.300 0.096 0.000 1.123 47 R CA 2.067 58.228 56.100 0.100 0.000 0.975 47 R CB -0.096 30.252 30.300 0.079 0.000 0.866 47 R HN 0.831 nan 8.270 nan 0.000 0.446 48 D N -1.227 119.238 120.400 0.109 0.000 2.328 48 D HA -0.002 4.639 4.640 0.001 0.000 0.221 48 D C -0.537 175.800 176.300 0.062 0.000 1.072 48 D CA 0.053 54.095 54.000 0.071 0.000 0.850 48 D CB 0.270 41.097 40.800 0.045 0.000 0.922 48 D HN -0.039 nan 8.370 nan 0.000 0.516 49 V N 0.711 120.685 119.914 0.100 0.000 2.380 49 V HA 0.400 4.521 4.120 0.001 0.000 0.286 49 V C -0.379 175.756 176.094 0.068 0.000 1.015 49 V CA -0.569 61.774 62.300 0.071 0.000 0.834 49 V CB 1.354 33.236 31.823 0.098 0.000 1.009 49 V HN 0.031 nan 8.190 nan 0.000 0.428 50 S N 6.037 121.743 115.700 0.011 0.000 2.549 50 S HA 0.717 5.188 4.470 0.001 0.000 0.280 50 S C -2.885 171.673 174.600 -0.070 0.000 1.109 50 S CA -1.099 57.120 58.200 0.032 0.000 0.905 50 S CB 2.915 66.151 63.200 0.059 0.000 1.081 50 S HN 0.554 nan 8.310 nan 0.000 0.477 51 P HA 0.349 nan 4.420 nan 0.000 0.278 51 P C -0.921 176.365 177.300 -0.022 0.000 1.238 51 P CA -0.460 62.579 63.100 -0.101 0.000 0.794 51 P CB 0.217 31.917 31.700 -0.001 0.000 0.955 52 F N 1.109 121.079 119.950 0.033 0.000 2.518 52 F HA -0.014 4.514 4.527 0.001 0.000 0.359 52 F C 1.905 177.681 175.800 -0.040 0.000 1.118 52 F CA -0.302 57.706 58.000 0.014 0.000 1.287 52 F CB 0.159 39.116 39.000 -0.072 0.000 1.132 52 F HN 0.312 nan 8.300 nan 0.000 0.587 53 D N 1.023 121.566 120.400 0.238 0.000 2.133 53 D HA -0.270 4.371 4.640 0.001 0.000 0.192 53 D C 1.900 178.249 176.300 0.082 0.000 1.001 53 D CA 2.390 56.477 54.000 0.144 0.000 0.844 53 D CB -0.566 40.318 40.800 0.140 0.000 0.944 53 D HN 0.765 nan 8.370 nan 0.000 0.447 54 H N -0.178 118.925 119.070 0.056 0.000 2.491 54 H HA 0.057 4.614 4.556 0.001 0.000 0.290 54 H C 1.443 176.796 175.328 0.043 0.000 1.050 54 H CA 1.669 57.702 56.048 -0.025 0.000 1.309 54 H CB -0.174 29.459 29.762 -0.214 0.000 1.392 54 H HN 0.092 nan 8.280 nan 0.000 0.554 55 S N 0.264 115.747 115.700 -0.362 0.000 2.629 55 S HA 0.162 4.633 4.470 0.001 0.000 0.236 55 S C 0.631 175.218 174.600 -0.022 0.000 1.010 55 S CA -0.888 57.240 58.200 -0.119 0.000 0.981 55 S CB -0.013 63.121 63.200 -0.110 0.000 0.919 55 S HN 0.602 nan 8.310 nan 0.000 0.514 56 R N 1.103 121.595 120.500 -0.014 0.000 2.641 56 R HA 0.415 4.755 4.340 0.001 0.000 0.269 56 R C -0.285 176.007 176.300 -0.014 0.000 1.074 56 R CA -0.699 55.398 56.100 -0.005 0.000 1.133 56 R CB 0.215 30.539 30.300 0.040 0.000 1.029 56 R HN 0.096 nan 8.270 nan 0.000 0.488 57 I N 2.425 122.960 120.570 -0.058 0.000 2.471 57 I HA 0.088 4.259 4.170 0.001 0.000 0.286 57 I C 0.398 176.476 176.117 -0.066 0.000 1.079 57 I CA -0.115 61.145 61.300 -0.065 0.000 1.398 57 I CB 0.732 38.663 38.000 -0.115 0.000 1.403 57 I HN 0.618 nan 8.210 nan 0.000 0.530 58 K N 6.745 127.142 120.400 -0.004 0.000 2.211 58 K HA 0.505 4.826 4.320 0.001 0.000 0.275 58 K C -0.509 176.111 176.600 0.033 0.000 1.024 58 K CA -0.707 55.596 56.287 0.027 0.000 0.887 58 K CB 1.590 34.141 32.500 0.086 0.000 1.084 58 K HN 0.412 nan 8.250 nan 0.000 0.463 59 L N 3.419 124.631 121.223 -0.019 0.000 2.456 59 L HA 0.067 4.408 4.340 0.001 0.000 0.272 59 L C 0.491 177.441 176.870 0.133 0.000 1.189 59 L CA -0.079 54.744 54.840 -0.029 0.000 0.846 59 L CB 0.035 42.053 42.059 -0.069 0.000 1.111 59 L HN 0.579 nan 8.230 nan 0.000 0.475 60 H N 3.259 122.342 119.070 0.021 0.000 2.923 60 H HA 0.203 4.760 4.556 0.001 0.000 0.251 60 H C -0.342 175.006 175.328 0.033 0.000 1.741 60 H CA -0.346 55.722 56.048 0.033 0.000 1.387 60 H CB 0.172 29.966 29.762 0.054 0.000 1.740 60 H HN 0.366 nan 8.280 nan 0.000 0.544 61 Q N 1.600 121.480 119.800 0.133 0.000 2.281 61 Q HA 0.049 4.390 4.340 0.001 0.000 0.263 61 Q C 0.007 176.043 176.000 0.060 0.000 0.989 61 Q CA -0.400 55.452 55.803 0.082 0.000 0.852 61 Q CB 1.686 30.459 28.738 0.059 0.000 1.337 61 Q HN 0.630 nan 8.270 nan 0.000 0.418 62 E N 1.458 121.687 120.200 0.049 0.000 2.208 62 E HA -0.135 4.216 4.350 0.001 0.000 0.193 62 E C 0.242 176.862 176.600 0.033 0.000 0.988 62 E CA 1.085 57.508 56.400 0.037 0.000 0.828 62 E CB 0.422 30.140 29.700 0.031 0.000 0.763 62 E HN 0.535 nan 8.360 nan 0.000 0.478 63 D N 0.340 120.761 120.400 0.034 0.000 2.096 63 D HA -0.054 4.586 4.640 0.001 0.000 0.207 63 D C 0.356 176.672 176.300 0.027 0.000 0.976 63 D CA 0.944 54.963 54.000 0.031 0.000 0.875 63 D CB 0.256 41.078 40.800 0.037 0.000 1.009 63 D HN -0.097 nan 8.370 nan 0.000 0.449 64 N N -0.152 118.560 118.700 0.020 0.000 2.504 64 N HA 0.083 4.823 4.740 0.001 0.000 0.280 64 N C -1.347 174.161 175.510 -0.004 0.000 1.052 64 N CA -0.374 52.685 53.050 0.016 0.000 0.887 64 N CB 1.382 39.875 38.487 0.010 0.000 1.323 64 N HN 0.005 nan 8.380 nan 0.000 0.509 65 D N 2.021 122.441 120.400 0.032 0.000 2.319 65 D HA -0.054 4.587 4.640 0.001 0.000 0.230 65 D C -0.163 176.140 176.300 0.006 0.000 1.094 65 D CA -0.035 53.979 54.000 0.022 0.000 0.856 65 D CB -0.562 40.272 40.800 0.056 0.000 0.915 65 D HN 0.394 nan 8.370 nan 0.000 0.517 66 Y N 0.948 121.181 120.300 -0.111 0.000 2.313 66 Y HA 0.498 5.048 4.550 0.001 0.000 0.332 66 Y C -0.699 175.116 175.900 -0.140 0.000 1.071 66 Y CA -1.210 56.832 58.100 -0.097 0.000 1.169 66 Y CB 0.633 39.051 38.460 -0.069 0.000 1.192 66 Y HN 0.016 nan 8.280 nan 0.000 0.487 67 I N 5.879 125.777 120.570 -1.120 0.000 2.802 67 I HA 0.301 4.471 4.170 0.001 0.000 0.298 67 I C -1.266 174.184 176.117 -1.110 0.000 1.176 67 I CA -0.955 59.791 61.300 -0.924 0.000 1.025 67 I CB 1.816 39.573 38.000 -0.406 0.000 1.243 67 I HN 0.650 nan 8.210 nan 0.000 0.424 68 N N 5.907 124.218 118.700 -0.649 0.000 2.549 68 N HA 0.459 5.200 4.740 0.001 0.000 0.267 68 N C -1.193 174.202 175.510 -0.192 0.000 1.182 68 N CA 0.295 53.169 53.050 -0.293 0.000 1.019 68 N CB 0.147 38.618 38.487 -0.026 0.000 1.380 68 N HN 0.678 nan 8.380 nan 0.000 0.505 69 A N 1.574 124.273 122.820 -0.202 0.000 2.589 69 A HA 0.645 4.966 4.320 0.001 0.000 0.296 69 A C -1.023 176.503 177.584 -0.097 0.000 1.062 69 A CA -0.651 51.307 52.037 -0.131 0.000 0.686 69 A CB 1.171 20.075 19.000 -0.160 0.000 1.282 69 A HN 0.350 nan 8.150 nan 0.000 0.404 70 S N 0.343 116.011 115.700 -0.054 0.000 2.542 70 S HA 0.641 5.111 4.470 0.001 0.000 0.293 70 S C -1.029 173.576 174.600 0.009 0.000 1.089 70 S CA -0.519 57.670 58.200 -0.018 0.000 0.961 70 S CB 1.599 64.797 63.200 -0.004 0.000 1.062 70 S HN 1.095 nan 8.310 nan 0.000 0.483 71 L N 3.578 124.815 121.223 0.023 0.000 2.260 71 L HA 0.545 4.885 4.340 0.001 0.000 0.289 71 L C -1.071 175.779 176.870 -0.033 0.000 1.057 71 L CA -0.036 54.804 54.840 -0.000 0.000 0.811 71 L CB -0.061 41.992 42.059 -0.009 0.000 1.184 71 L HN 0.604 nan 8.230 nan 0.000 0.429 72 I N 5.719 126.245 120.570 -0.074 0.000 2.312 72 I HA 0.297 4.468 4.170 0.001 0.000 0.290 72 I C -0.036 175.830 176.117 -0.417 0.000 1.008 72 I CA -0.538 60.599 61.300 -0.272 0.000 1.226 72 I CB 0.979 38.995 38.000 0.028 0.000 1.371 72 I HN 0.600 nan 8.210 nan 0.000 0.468 73 K N 7.702 127.538 120.400 -0.941 0.000 2.339 73 K HA 0.456 4.777 4.320 0.001 0.000 0.264 73 K C -0.970 175.388 176.600 -0.403 0.000 0.986 73 K CA -0.742 55.233 56.287 -0.520 0.000 0.866 73 K CB 0.995 33.256 32.500 -0.398 0.000 1.103 73 K HN 0.442 nan 8.250 nan 0.000 0.441 74 M N 4.153 123.653 119.600 -0.167 0.000 2.103 74 M HA 0.115 4.595 4.480 0.001 0.000 0.350 74 M C 0.838 177.124 176.300 -0.025 0.000 1.100 74 M CA -0.071 55.208 55.300 -0.034 0.000 1.042 74 M CB 0.752 33.386 32.600 0.057 0.000 1.368 74 M HN 0.751 nan 8.290 nan 0.000 0.404 75 E N 2.610 122.816 120.200 0.009 0.000 2.031 75 E HA -0.213 4.138 4.350 0.001 0.000 0.193 75 E C 1.420 178.025 176.600 0.008 0.000 0.994 75 E CA 1.684 58.090 56.400 0.011 0.000 0.800 75 E CB 0.307 30.035 29.700 0.047 0.000 0.752 75 E HN 0.769 nan 8.360 nan 0.000 0.447 76 E N -0.336 119.878 120.200 0.023 0.000 2.072 76 E HA -0.166 4.185 4.350 0.001 0.000 0.191 76 E C 1.747 178.350 176.600 0.004 0.000 0.985 76 E CA 0.971 57.381 56.400 0.016 0.000 0.801 76 E CB -0.110 29.606 29.700 0.026 0.000 0.750 76 E HN 0.316 nan 8.360 nan 0.000 0.452 77 A N 0.109 122.933 122.820 0.007 0.000 2.167 77 A HA -0.048 4.272 4.320 0.001 0.000 0.214 77 A C 0.674 178.240 177.584 -0.030 0.000 1.151 77 A CA 0.409 52.444 52.037 -0.002 0.000 0.735 77 A CB 0.151 19.163 19.000 0.020 0.000 0.802 77 A HN 0.312 nan 8.150 nan 0.000 0.467 78 Q N -1.758 118.017 119.800 -0.041 0.000 2.478 78 Q HA -0.185 4.155 4.340 0.001 0.000 0.286 78 Q C -0.291 175.642 176.000 -0.112 0.000 1.299 78 Q CA 1.203 56.967 55.803 -0.066 0.000 0.826 78 Q CB -1.322 27.384 28.738 -0.053 0.000 1.199 78 Q HN 0.696 nan 8.270 nan 0.000 0.451 79 R N -0.623 119.788 120.500 -0.148 0.000 2.686 79 R HA 0.675 5.016 4.340 0.001 0.000 0.286 79 R C -0.912 175.154 176.300 -0.390 0.000 0.969 79 R CA -0.293 55.628 56.100 -0.299 0.000 0.898 79 R CB 1.664 31.786 30.300 -0.295 0.000 1.183 79 R HN 0.028 nan 8.270 nan 0.000 0.456 80 S N 2.249 117.649 115.700 -0.499 0.000 2.536 80 S HA 0.686 5.157 4.470 0.001 0.000 0.298 80 S C -1.650 172.619 174.600 -0.552 0.000 1.083 80 S CA -0.535 57.422 58.200 -0.406 0.000 0.995 80 S CB 1.000 64.064 63.200 -0.225 0.000 1.058 80 S HN 0.430 nan 8.310 nan 0.000 0.488 81 Y N 0.459 120.721 120.300 -0.065 0.000 2.492 81 Y HA 0.550 5.101 4.550 0.001 0.000 0.346 81 Y C -0.371 175.504 175.900 -0.043 0.000 0.997 81 Y CA -0.902 57.184 58.100 -0.023 0.000 1.025 81 Y CB 0.873 39.348 38.460 0.025 0.000 1.263 81 Y HN 0.441 nan 8.280 nan 0.000 0.454 82 I N 4.461 125.094 120.570 0.104 0.000 2.315 82 I HA 0.300 4.471 4.170 0.001 0.000 0.291 82 I C -0.716 175.431 176.117 0.050 0.000 1.006 82 I CA -0.408 60.913 61.300 0.034 0.000 1.265 82 I CB 0.744 38.719 38.000 -0.042 0.000 1.387 82 I HN 0.383 nan 8.210 nan 0.000 0.475 83 L N 5.776 127.023 121.223 0.039 0.000 2.317 83 L HA 0.594 4.934 4.340 0.001 0.000 0.281 83 L C -0.011 176.866 176.870 0.011 0.000 1.024 83 L CA -0.206 54.655 54.840 0.035 0.000 0.810 83 L CB 1.871 43.949 42.059 0.031 0.000 1.240 83 L HN 0.559 nan 8.230 nan 0.000 0.427 84 T N 1.196 115.771 114.554 0.035 0.000 2.841 84 T HA 0.333 4.684 4.350 0.001 0.000 0.296 84 T C -0.959 173.761 174.700 0.033 0.000 1.166 84 T CA -0.589 61.516 62.100 0.008 0.000 1.007 84 T CB 1.982 70.842 68.868 -0.014 0.000 1.253 84 T HN 0.691 nan 8.240 nan 0.000 0.511 85 Q N 1.061 120.854 119.800 -0.012 0.000 2.396 85 Q HA 0.585 4.925 4.340 0.001 0.000 0.221 85 Q C 0.566 176.472 176.000 -0.157 0.000 1.025 85 Q CA -0.844 54.953 55.803 -0.009 0.000 0.946 85 Q CB 0.179 28.915 28.738 -0.005 0.000 1.224 85 Q HN 0.758 nan 8.270 nan 0.000 0.539 86 G N 1.711 110.424 108.800 -0.145 0.000 2.365 86 G HA2 0.293 4.254 3.960 0.001 0.000 0.249 86 G HA3 0.293 4.254 3.960 0.001 0.000 0.249 86 G C -2.344 172.310 174.900 -0.410 0.000 1.288 86 G CA -0.950 43.915 45.100 -0.392 0.000 0.887 86 G HN 0.476 nan 8.290 nan 0.000 0.524 87 P HA 0.075 nan 4.420 nan 0.000 0.267 87 P C 0.097 177.259 177.300 -0.230 0.000 1.200 87 P CA 0.019 62.839 63.100 -0.467 0.000 0.772 87 P CB 0.762 32.021 31.700 -0.736 0.000 0.855 88 L N 4.746 125.879 121.223 -0.149 0.000 2.387 88 L HA 0.324 4.665 4.340 0.001 0.000 0.266 88 L C -1.153 175.682 176.870 -0.058 0.000 1.059 88 L CA -2.110 52.676 54.840 -0.090 0.000 0.801 88 L CB 0.780 42.800 42.059 -0.066 0.000 1.223 88 L HN 0.245 nan 8.230 nan 0.000 0.456 89 P HA -0.175 nan 4.420 nan 0.000 0.216 89 P C 0.565 177.860 177.300 -0.009 0.000 1.154 89 P CA 1.402 64.496 63.100 -0.009 0.000 0.865 89 P CB -0.048 31.646 31.700 -0.011 0.000 0.789 90 N N -1.889 116.797 118.700 -0.023 0.000 2.336 90 N HA -0.008 4.733 4.740 0.001 0.000 0.189 90 N C 0.621 176.045 175.510 -0.143 0.000 1.113 90 N CA 0.936 53.960 53.050 -0.043 0.000 0.858 90 N CB -0.817 37.671 38.487 0.001 0.000 0.970 90 N HN 0.195 nan 8.380 nan 0.000 0.471 91 T N -3.889 110.592 114.554 -0.122 0.000 3.174 91 T HA 0.247 4.597 4.350 0.001 0.000 0.269 91 T C 1.434 176.022 174.700 -0.187 0.000 1.017 91 T CA -0.380 61.616 62.100 -0.173 0.000 0.899 91 T CB -0.873 68.027 68.868 0.054 0.000 1.077 91 T HN 0.101 nan 8.240 nan 0.000 0.552 92 C N 1.394 120.604 119.300 -0.150 0.000 2.446 92 C HA 0.188 4.649 4.460 0.001 0.000 0.277 92 C C 3.065 177.879 174.990 -0.294 0.000 1.275 92 C CA 0.830 59.761 59.018 -0.145 0.000 1.727 92 C CB -1.292 26.528 27.740 0.133 0.000 2.010 92 C HN 0.763 nan 8.230 nan 0.000 0.486 93 G N -0.264 108.406 108.800 -0.218 0.000 2.418 93 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 93 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 93 G C 1.109 175.970 174.900 -0.066 0.000 1.158 93 G CA 0.953 45.960 45.100 -0.154 0.000 0.771 93 G HN 0.740 nan 8.290 nan 0.000 0.545 94 H N -1.095 117.958 119.070 -0.027 0.000 2.352 94 H HA -0.083 4.473 4.556 0.000 0.000 0.299 94 H C 2.235 177.491 175.328 -0.120 0.000 1.097 94 H CA 1.175 57.188 56.048 -0.058 0.000 1.311 94 H CB -0.202 29.524 29.762 -0.061 0.000 1.377 94 H HN 0.377 nan 8.280 nan 0.000 0.504 95 F N 0.374 120.189 119.950 -0.226 0.000 2.095 95 F HA -0.258 4.270 4.527 0.001 0.000 0.298 95 F C 1.643 177.165 175.800 -0.463 0.000 1.104 95 F CA 1.477 59.201 58.000 -0.459 0.000 1.232 95 F CB -0.355 38.207 39.000 -0.730 0.000 0.987 95 F HN 0.113 nan 8.300 nan 0.000 0.475 96 W N 0.789 122.027 121.300 -0.104 0.000 2.518 96 W HA -0.012 4.648 4.660 0.000 0.000 0.273 96 W C 2.531 179.009 176.519 -0.068 0.000 1.247 96 W CA 0.958 58.235 57.345 -0.114 0.000 1.288 96 W CB -0.420 28.952 29.460 -0.146 0.000 1.107 96 W HN 0.134 nan 8.180 nan 0.000 0.586 97 E N 0.831 121.099 120.200 0.114 0.000 2.085 97 E HA -0.311 4.040 4.350 0.001 0.000 0.194 97 E C 2.110 178.723 176.600 0.022 0.000 0.994 97 E CA 1.748 58.207 56.400 0.098 0.000 0.801 97 E CB -0.355 29.387 29.700 0.069 0.000 0.743 97 E HN 0.293 nan 8.360 nan 0.000 0.453 98 M N 0.353 119.875 119.600 -0.129 0.000 2.067 98 M HA -0.174 4.306 4.480 0.001 0.000 0.260 98 M C 2.168 178.338 176.300 -0.217 0.000 1.069 98 M CA 1.583 56.746 55.300 -0.229 0.000 1.117 98 M CB -0.055 32.337 32.600 -0.346 0.000 1.334 98 M HN 0.099 nan 8.290 nan 0.000 0.407 99 V N 0.233 119.973 119.914 -0.289 0.000 2.282 99 V HA -0.350 3.771 4.120 0.001 0.000 0.249 99 V C 2.149 178.254 176.094 0.019 0.000 1.057 99 V CA 2.434 64.641 62.300 -0.155 0.000 1.032 99 V CB -1.231 30.549 31.823 -0.071 0.000 0.645 99 V HN 0.785 nan 8.190 nan 0.000 0.447 100 W N 1.152 122.442 121.300 -0.017 0.000 2.354 100 W HA -0.179 4.483 4.660 0.003 0.000 0.315 100 W C 2.327 178.823 176.519 -0.039 0.000 1.206 100 W CA 2.126 59.479 57.345 0.012 0.000 1.290 100 W CB -0.140 29.340 29.460 0.032 0.000 1.152 100 W HN 0.359 nan 8.180 nan 0.000 0.489 101 E N -0.318 119.904 120.200 0.037 0.000 2.152 101 E HA -0.205 4.145 4.350 0.001 0.000 0.192 101 E C 2.023 178.528 176.600 -0.158 0.000 0.983 101 E CA 0.848 57.188 56.400 -0.099 0.000 0.818 101 E CB -0.211 29.242 29.700 -0.411 0.000 0.758 101 E HN 0.198 nan 8.360 nan 0.000 0.467 102 Q N 0.365 120.069 119.800 -0.160 0.000 2.451 102 Q HA 0.026 4.367 4.340 0.001 0.000 0.206 102 Q C 0.078 176.004 176.000 -0.124 0.000 0.947 102 Q CA 0.341 56.070 55.803 -0.123 0.000 0.937 102 Q CB 0.291 28.954 28.738 -0.125 0.000 1.025 102 Q HN 0.209 nan 8.270 nan 0.000 0.511 103 K N 0.199 120.486 120.400 -0.188 0.000 3.160 103 K HA -0.105 4.216 4.320 0.001 0.000 0.280 103 K C -0.510 176.032 176.600 -0.098 0.000 1.154 103 K CA 0.366 56.536 56.287 -0.194 0.000 0.822 103 K CB -1.956 30.452 32.500 -0.153 0.000 1.239 103 K HN 0.090 nan 8.250 nan 0.000 0.489 104 S N 0.341 115.988 115.700 -0.089 0.000 2.568 104 S HA 0.094 4.565 4.470 0.001 0.000 0.282 104 S C 1.259 175.835 174.600 -0.040 0.000 1.338 104 S CA -0.152 58.020 58.200 -0.047 0.000 1.045 104 S CB 1.559 64.725 63.200 -0.057 0.000 0.873 104 S HN 0.415 nan 8.310 nan 0.000 0.516 105 R N 1.748 122.205 120.500 -0.072 0.000 2.195 105 R HA 0.256 4.597 4.340 0.001 0.000 0.197 105 R C 0.703 176.990 176.300 -0.022 0.000 0.990 105 R CA 0.785 56.785 56.100 -0.167 0.000 1.048 105 R CB -0.189 29.746 30.300 -0.610 0.000 0.997 105 R HN 0.683 nan 8.270 nan 0.000 0.502 106 G N -0.321 108.499 108.800 0.034 0.000 2.519 106 G HA2 0.572 4.533 3.960 0.001 0.000 0.307 106 G HA3 0.572 4.533 3.960 0.001 0.000 0.307 106 G C -1.657 173.331 174.900 0.148 0.000 1.266 106 G CA -0.515 44.671 45.100 0.143 0.000 0.970 106 G HN 0.017 nan 8.290 nan 0.000 0.481 107 V N 1.051 121.098 119.914 0.220 0.000 2.540 107 V HA 0.493 4.613 4.120 0.001 0.000 0.302 107 V C -0.363 175.786 176.094 0.093 0.000 1.035 107 V CA -0.712 61.714 62.300 0.210 0.000 0.873 107 V CB 1.743 33.829 31.823 0.438 0.000 0.992 107 V HN 0.535 nan 8.190 nan 0.000 0.428 108 V N 6.072 125.978 119.914 -0.012 0.000 2.357 108 V HA 0.500 4.621 4.120 0.001 0.000 0.284 108 V C -0.141 175.792 176.094 -0.268 0.000 1.018 108 V CA -0.328 61.890 62.300 -0.136 0.000 0.841 108 V CB 1.484 33.045 31.823 -0.436 0.000 0.991 108 V HN 0.917 nan 8.190 nan 0.000 0.437 109 M N 6.114 125.524 119.600 -0.316 0.000 2.181 109 M HA 0.528 5.009 4.480 0.001 0.000 0.323 109 M C -0.691 175.452 176.300 -0.261 0.000 1.004 109 M CA -0.381 54.571 55.300 -0.581 0.000 0.941 109 M CB 1.257 33.500 32.600 -0.594 0.000 1.579 109 M HN 0.561 nan 8.290 nan 0.000 0.427 110 L N 3.999 125.050 121.223 -0.288 0.000 2.857 110 L HA 0.331 4.672 4.340 0.001 0.000 0.249 110 L C -0.375 176.499 176.870 0.007 0.000 1.172 110 L CA -0.336 54.466 54.840 -0.064 0.000 0.980 110 L CB -0.499 41.483 42.059 -0.128 0.000 1.299 110 L HN 0.758 nan 8.230 nan 0.000 0.535 111 N N -1.060 117.660 118.700 0.034 0.000 2.405 111 N HA 0.522 5.263 4.740 0.001 0.000 0.285 111 N C -0.607 175.070 175.510 0.278 0.000 1.262 111 N CA -0.971 52.144 53.050 0.107 0.000 0.773 111 N CB 1.236 39.756 38.487 0.056 0.000 1.490 111 N HN -0.113 nan 8.380 nan 0.000 0.486 112 R N 0.053 120.697 120.500 0.239 0.000 2.532 112 R HA 0.344 4.684 4.340 0.001 0.000 0.272 112 R C 0.612 177.053 176.300 0.235 0.000 1.032 112 R CA -0.882 55.391 56.100 0.287 0.000 1.089 112 R CB 1.170 31.567 30.300 0.162 0.000 1.098 112 R HN 0.400 nan 8.270 nan 0.000 0.526 113 V N 1.416 121.482 119.914 0.253 0.000 2.490 113 V HA -0.142 3.979 4.120 0.001 0.000 0.250 113 V C 0.929 177.086 176.094 0.105 0.000 1.061 113 V CA 1.514 63.922 62.300 0.180 0.000 1.064 113 V CB -0.226 31.672 31.823 0.124 0.000 0.670 113 V HN 0.623 nan 8.190 nan 0.000 0.461 114 M N 0.015 119.669 119.600 0.089 0.000 2.321 114 M HA 0.476 4.957 4.480 0.001 0.000 0.315 114 M C -1.131 175.200 176.300 0.052 0.000 1.052 114 M CA -0.118 55.216 55.300 0.057 0.000 0.936 114 M CB 1.787 34.410 32.600 0.039 0.000 1.639 114 M HN 0.119 nan 8.290 nan 0.000 0.433 115 E N 3.310 123.528 120.200 0.031 0.000 2.356 115 E HA 0.339 4.690 4.350 0.001 0.000 0.275 115 E C -0.999 175.589 176.600 -0.021 0.000 0.904 115 E CA -0.877 55.526 56.400 0.004 0.000 0.757 115 E CB 1.982 31.674 29.700 -0.014 0.000 1.232 115 E HN 0.727 nan 8.360 nan 0.000 0.442 116 K N 0.549 120.928 120.400 -0.035 0.000 3.020 116 K HA -0.291 4.030 4.320 0.001 0.000 0.266 116 K C 0.657 177.269 176.600 0.019 0.000 1.067 116 K CA 0.706 56.979 56.287 -0.023 0.000 0.780 116 K CB -1.474 30.959 32.500 -0.113 0.000 1.220 116 K HN 1.070 nan 8.250 nan 0.000 0.483 117 G N -1.008 107.807 108.800 0.025 0.000 2.168 117 G HA2 -0.341 3.620 3.960 0.001 0.000 0.263 117 G HA3 -0.341 3.620 3.960 0.001 0.000 0.263 117 G C -0.020 174.894 174.900 0.023 0.000 0.977 117 G CA 0.547 45.664 45.100 0.028 0.000 0.659 117 G HN 0.397 nan 8.290 nan 0.000 0.533 118 S N -0.731 114.982 115.700 0.021 0.000 2.599 118 S HA 0.728 5.199 4.470 0.001 0.000 0.294 118 S C 0.068 174.682 174.600 0.024 0.000 1.094 118 S CA -0.816 57.397 58.200 0.022 0.000 0.931 118 S CB 1.848 65.064 63.200 0.027 0.000 1.093 118 S HN 0.406 nan 8.310 nan 0.000 0.488 119 L N 2.782 124.016 121.223 0.019 0.000 2.360 119 L HA 0.332 4.673 4.340 0.001 0.000 0.276 119 L C 0.993 177.880 176.870 0.028 0.000 1.121 119 L CA -0.265 54.587 54.840 0.021 0.000 0.845 119 L CB 0.410 42.472 42.059 0.005 0.000 1.143 119 L HN 0.550 nan 8.230 nan 0.000 0.452 120 K N 2.072 122.502 120.400 0.051 0.000 2.354 120 K HA 0.191 4.512 4.320 0.001 0.000 0.194 120 K C 0.045 176.683 176.600 0.064 0.000 1.045 120 K CA 0.282 56.611 56.287 0.069 0.000 1.026 120 K CB 0.310 32.861 32.500 0.086 0.000 0.866 120 K HN 0.804 nan 8.250 nan 0.000 0.530 121 C N -2.552 116.790 119.300 0.069 0.000 3.312 121 C HA 0.794 5.255 4.460 0.001 0.000 0.332 121 C C -0.243 174.784 174.990 0.062 0.000 1.340 121 C CA -1.564 57.485 59.018 0.051 0.000 1.265 121 C CB 0.687 28.475 27.740 0.080 0.000 1.563 121 C HN 0.246 nan 8.230 nan 0.000 0.471 122 A N 0.714 123.560 122.820 0.043 0.000 2.406 122 A HA 0.535 4.856 4.320 0.001 0.000 0.243 122 A C 0.266 177.898 177.584 0.080 0.000 1.082 122 A CA 0.186 52.250 52.037 0.045 0.000 0.786 122 A CB 0.153 19.175 19.000 0.037 0.000 1.029 122 A HN 1.221 nan 8.150 nan 0.000 0.495 123 Q N 1.015 120.779 119.800 -0.060 0.000 2.534 123 Q HA 0.277 4.617 4.340 0.001 0.000 0.223 123 Q C -0.377 175.504 176.000 -0.197 0.000 1.239 123 Q CA 0.335 55.947 55.803 -0.318 0.000 0.936 123 Q CB -0.489 28.036 28.738 -0.355 0.000 1.457 123 Q HN 0.694 nan 8.270 nan 0.000 0.547 124 Y N 1.411 121.690 120.300 -0.034 0.000 2.457 124 Y HA 0.382 4.932 4.550 0.001 0.000 0.263 124 Y C -0.633 175.605 175.900 0.564 0.000 1.164 124 Y CA -1.246 57.007 58.100 0.256 0.000 1.274 124 Y CB -0.324 38.188 38.460 0.086 0.000 1.097 124 Y HN 0.396 nan 8.280 nan 0.000 0.523 125 W N 0.310 121.536 121.300 -0.123 0.000 2.950 125 W HA 0.800 5.461 4.660 0.001 0.000 0.340 125 W C -3.215 173.236 176.519 -0.113 0.000 1.139 125 W CA -3.122 54.168 57.345 -0.092 0.000 1.188 125 W CB 0.841 30.101 29.460 -0.335 0.000 1.426 125 W HN -0.328 nan 8.180 nan 0.000 0.531 126 P HA 0.121 nan 4.420 nan 0.000 0.279 126 P C -0.352 176.881 177.300 -0.113 0.000 1.239 126 P CA 0.183 63.199 63.100 -0.140 0.000 0.789 126 P CB 1.857 33.511 31.700 -0.077 0.000 0.933 127 Q N 0.917 120.612 119.800 -0.175 0.000 2.384 127 Q HA 0.104 4.445 4.340 0.001 0.000 0.207 127 Q C 0.152 176.132 176.000 -0.032 0.000 0.904 127 Q CA 0.705 56.449 55.803 -0.099 0.000 0.933 127 Q CB 0.351 28.994 28.738 -0.158 0.000 1.077 127 Q HN 0.470 nan 8.270 nan 0.000 0.522 128 K N 0.381 120.754 120.400 -0.045 0.000 2.427 128 K HA 0.106 4.426 4.320 0.001 0.000 0.252 128 K C 0.131 176.714 176.600 -0.028 0.000 0.931 128 K CA -0.417 55.851 56.287 -0.030 0.000 0.793 128 K CB 1.615 34.090 32.500 -0.042 0.000 1.211 128 K HN -0.114 nan 8.250 nan 0.000 0.426 129 E N 1.717 121.907 120.200 -0.018 0.000 2.160 129 E HA -0.213 4.137 4.350 0.001 0.000 0.195 129 E C 0.502 177.084 176.600 -0.031 0.000 0.991 129 E CA 1.539 57.927 56.400 -0.020 0.000 0.810 129 E CB -0.116 29.576 29.700 -0.012 0.000 0.742 129 E HN 0.565 nan 8.360 nan 0.000 0.466 130 E N 1.032 121.212 120.200 -0.033 0.000 2.511 130 E HA 0.071 4.422 4.350 0.001 0.000 0.196 130 E C 0.185 176.754 176.600 -0.050 0.000 1.066 130 E CA 0.409 56.786 56.400 -0.038 0.000 0.871 130 E CB -0.041 29.639 29.700 -0.034 0.000 0.863 130 E HN 0.126 nan 8.360 nan 0.000 0.520 131 K N 2.020 122.384 120.400 -0.059 0.000 2.562 131 K HA 0.147 4.468 4.320 0.001 0.000 0.206 131 K C -0.798 175.746 176.600 -0.094 0.000 1.033 131 K CA -0.424 55.817 56.287 -0.077 0.000 1.029 131 K CB 0.767 33.220 32.500 -0.079 0.000 1.393 131 K HN 0.015 nan 8.250 nan 0.000 0.539 132 E N 1.405 121.547 120.200 -0.097 0.000 2.397 132 E HA 0.196 4.547 4.350 0.001 0.000 0.254 132 E C 0.052 176.546 176.600 -0.176 0.000 1.231 132 E CA -0.053 56.275 56.400 -0.120 0.000 0.954 132 E CB 0.568 30.202 29.700 -0.111 0.000 1.024 132 E HN 0.254 nan 8.360 nan 0.000 0.481 133 M N 0.785 120.241 119.600 -0.240 0.000 2.383 133 M HA 0.427 4.908 4.480 0.001 0.000 0.325 133 M C -0.809 175.176 176.300 -0.525 0.000 1.092 133 M CA -0.582 54.465 55.300 -0.421 0.000 0.961 133 M CB 1.436 33.734 32.600 -0.504 0.000 1.672 133 M HN 0.282 nan 8.290 nan 0.000 0.438 134 I N 2.937 123.184 120.570 -0.538 0.000 2.404 134 I HA 0.373 4.544 4.170 0.001 0.000 0.293 134 I C -1.168 174.604 176.117 -0.575 0.000 0.992 134 I CA -0.436 60.608 61.300 -0.426 0.000 1.149 134 I CB 1.524 39.393 38.000 -0.219 0.000 1.315 134 I HN 0.614 nan 8.210 nan 0.000 0.446 135 F N 4.962 124.900 119.950 -0.020 0.000 2.313 135 F HA 0.303 4.831 4.527 0.001 0.000 0.369 135 F C 1.502 177.299 175.800 -0.005 0.000 1.109 135 F CA -0.391 57.614 58.000 0.010 0.000 1.132 135 F CB 0.767 39.806 39.000 0.066 0.000 1.291 135 F HN 0.517 nan 8.300 nan 0.000 0.496 136 E N 1.319 121.567 120.200 0.080 0.000 2.107 136 E HA -0.186 4.165 4.350 0.001 0.000 0.191 136 E C 1.709 178.347 176.600 0.064 0.000 0.982 136 E CA 1.278 57.703 56.400 0.041 0.000 0.809 136 E CB 0.051 29.756 29.700 0.010 0.000 0.756 136 E HN 0.701 nan 8.360 nan 0.000 0.459 137 D N 0.231 120.682 120.400 0.086 0.000 2.182 137 D HA -0.158 4.483 4.640 0.001 0.000 0.201 137 D C 1.659 178.018 176.300 0.099 0.000 0.986 137 D CA 1.799 55.851 54.000 0.086 0.000 0.847 137 D CB -0.509 40.341 40.800 0.083 0.000 0.942 137 D HN 0.232 nan 8.370 nan 0.000 0.467 138 T N -4.547 110.077 114.554 0.117 0.000 3.084 138 T HA 0.149 4.500 4.350 0.001 0.000 0.270 138 T C 0.517 175.247 174.700 0.050 0.000 1.008 138 T CA -0.336 61.821 62.100 0.095 0.000 0.900 138 T CB -0.196 68.742 68.868 0.115 0.000 1.084 138 T HN -0.015 nan 8.240 nan 0.000 0.538 139 N N 1.117 119.848 118.700 0.051 0.000 2.738 139 N HA -0.106 4.635 4.740 0.001 0.000 0.249 139 N C -1.012 174.475 175.510 -0.039 0.000 1.047 139 N CA 0.400 53.449 53.050 -0.002 0.000 0.707 139 N CB -1.578 36.886 38.487 -0.038 0.000 0.937 139 N HN 0.629 nan 8.380 nan 0.000 0.545 140 L N 0.008 121.259 121.223 0.047 0.000 2.362 140 L HA 0.474 4.815 4.340 0.001 0.000 0.271 140 L C 0.435 177.353 176.870 0.081 0.000 1.002 140 L CA -0.698 54.167 54.840 0.042 0.000 0.818 140 L CB 2.157 44.299 42.059 0.138 0.000 1.298 140 L HN -0.037 nan 8.230 nan 0.000 0.420 141 K N 2.682 123.075 120.400 -0.012 0.000 2.221 141 K HA 0.689 5.010 4.320 0.001 0.000 0.258 141 K C -1.662 174.901 176.600 -0.061 0.000 0.944 141 K CA -0.665 55.589 56.287 -0.056 0.000 0.823 141 K CB 1.858 34.312 32.500 -0.076 0.000 1.113 141 K HN 0.396 nan 8.250 nan 0.000 0.431 142 L N 2.691 123.852 121.223 -0.104 0.000 2.385 142 L HA 0.547 4.888 4.340 0.001 0.000 0.273 142 L C -1.457 175.338 176.870 -0.124 0.000 0.990 142 L CA 0.141 54.890 54.840 -0.151 0.000 0.821 142 L CB 2.348 44.271 42.059 -0.228 0.000 1.279 142 L HN 0.669 nan 8.230 nan 0.000 0.412 143 T N 5.159 119.657 114.554 -0.095 0.000 2.848 143 T HA 0.452 4.803 4.350 0.001 0.000 0.285 143 T C -0.921 173.758 174.700 -0.036 0.000 0.995 143 T CA -0.384 61.679 62.100 -0.061 0.000 0.970 143 T CB 1.462 70.303 68.868 -0.045 0.000 0.976 143 T HN 0.602 nan 8.240 nan 0.000 0.441 144 L N 4.621 125.836 121.223 -0.014 0.000 2.360 144 L HA 0.316 4.657 4.340 0.001 0.000 0.276 144 L C 0.450 177.322 176.870 0.004 0.000 1.121 144 L CA 0.169 55.018 54.840 0.015 0.000 0.845 144 L CB -0.050 42.036 42.059 0.045 0.000 1.143 144 L HN 0.612 nan 8.230 nan 0.000 0.452 145 I N 2.332 122.905 120.570 0.005 0.000 3.172 145 I HA 0.206 4.377 4.170 0.001 0.000 0.278 145 I C 0.728 176.846 176.117 0.002 0.000 1.174 145 I CA 0.971 62.272 61.300 0.002 0.000 1.445 145 I CB -0.661 37.341 38.000 0.003 0.000 1.175 145 I HN 0.794 nan 8.210 nan 0.000 0.447 146 S N 0.039 115.741 115.700 0.003 0.000 2.615 146 S HA 0.559 5.029 4.470 0.001 0.000 0.268 146 S C -1.030 173.570 174.600 -0.001 0.000 1.146 146 S CA -0.795 57.405 58.200 0.000 0.000 0.818 146 S CB 2.889 66.087 63.200 -0.004 0.000 1.111 146 S HN 0.167 nan 8.310 nan 0.000 0.465 147 E N 0.023 120.221 120.200 -0.004 0.000 2.304 147 E HA 0.475 4.825 4.350 0.001 0.000 0.277 147 E C -2.397 174.183 176.600 -0.032 0.000 0.898 147 E CA -0.362 56.035 56.400 -0.006 0.000 0.764 147 E CB 1.782 31.497 29.700 0.024 0.000 1.216 147 E HN 0.579 nan 8.360 nan 0.000 0.419 148 D N 4.912 125.273 120.400 -0.064 0.000 2.440 148 D HA 0.319 4.960 4.640 0.001 0.000 0.252 148 D C -0.928 175.267 176.300 -0.176 0.000 1.180 148 D CA -0.396 53.544 54.000 -0.100 0.000 0.894 148 D CB 0.720 41.465 40.800 -0.092 0.000 1.111 148 D HN 0.430 nan 8.370 nan 0.000 0.544 149 I N 4.376 124.854 120.570 -0.154 0.000 2.312 149 I HA 0.198 4.368 4.170 0.001 0.000 0.291 149 I C 0.729 176.695 176.117 -0.251 0.000 1.031 149 I CA -0.522 60.661 61.300 -0.195 0.000 1.293 149 I CB 0.554 38.487 38.000 -0.113 0.000 1.403 149 I HN -0.011 nan 8.210 nan 0.000 0.484 150 K N 3.514 123.666 120.400 -0.413 0.000 2.288 150 K HA 0.412 4.733 4.320 0.001 0.000 0.234 150 K C 1.061 177.496 176.600 -0.276 0.000 1.037 150 K CA -0.594 55.461 56.287 -0.386 0.000 0.914 150 K CB 0.984 33.081 32.500 -0.672 0.000 1.197 150 K HN 0.533 nan 8.250 nan 0.000 0.471 151 S N -0.554 115.070 115.700 -0.127 0.000 2.406 151 S HA -0.146 4.324 4.470 0.001 0.000 0.228 151 S C 1.714 176.328 174.600 0.024 0.000 1.020 151 S CA 1.141 59.338 58.200 -0.005 0.000 0.965 151 S CB -0.542 62.723 63.200 0.108 0.000 0.798 151 S HN 0.690 nan 8.310 nan 0.000 0.488 152 Y N 0.098 120.380 120.300 -0.030 0.000 2.445 152 Y HA 0.580 5.131 4.550 0.001 0.000 0.247 152 Y C 0.266 176.098 175.900 -0.113 0.000 1.129 152 Y CA -1.533 56.513 58.100 -0.091 0.000 1.251 152 Y CB -0.041 38.436 38.460 0.028 0.000 1.176 152 Y HN 0.377 nan 8.280 nan 0.000 0.522 153 Y N -1.852 118.169 120.300 -0.464 0.000 2.641 153 Y HA 0.752 5.303 4.550 0.001 0.000 0.333 153 Y C -1.569 174.217 175.900 -0.189 0.000 1.174 153 Y CA -1.572 56.350 58.100 -0.296 0.000 1.057 153 Y CB 1.249 39.682 38.460 -0.045 0.000 1.322 153 Y HN -0.152 nan 8.280 nan 0.000 0.457 154 T N 2.632 117.147 114.554 -0.066 0.000 2.861 154 T HA 0.640 4.991 4.350 0.001 0.000 0.287 154 T C -1.412 173.327 174.700 0.065 0.000 1.003 154 T CA -0.694 61.317 62.100 -0.149 0.000 0.977 154 T CB 1.735 70.553 68.868 -0.084 0.000 0.996 154 T HN 0.612 nan 8.240 nan 0.000 0.448 155 V N 4.090 123.973 119.914 -0.052 0.000 2.495 155 V HA 0.582 4.703 4.120 0.001 0.000 0.298 155 V C -0.087 175.922 176.094 -0.142 0.000 1.031 155 V CA -0.913 61.294 62.300 -0.155 0.000 0.871 155 V CB 1.655 33.363 31.823 -0.192 0.000 0.988 155 V HN 0.724 nan 8.190 nan 0.000 0.432 156 R N 3.304 123.718 120.500 -0.145 0.000 2.711 156 R HA 0.635 4.976 4.340 0.001 0.000 0.284 156 R C -1.041 175.212 176.300 -0.077 0.000 0.968 156 R CA -0.826 55.234 56.100 -0.067 0.000 0.924 156 R CB 2.247 32.535 30.300 -0.020 0.000 1.162 156 R HN 0.674 nan 8.270 nan 0.000 0.465 157 Q N 2.349 122.125 119.800 -0.040 0.000 2.256 157 Q HA 0.514 4.855 4.340 0.001 0.000 0.257 157 Q C -0.761 175.240 176.000 0.001 0.000 0.936 157 Q CA -0.462 55.330 55.803 -0.019 0.000 0.903 157 Q CB 1.883 30.614 28.738 -0.011 0.000 1.263 157 Q HN 0.308 nan 8.270 nan 0.000 0.440 158 L N 1.176 122.407 121.223 0.013 0.000 2.388 158 L HA 0.535 4.875 4.340 0.001 0.000 0.264 158 L C -0.533 176.340 176.870 0.004 0.000 0.998 158 L CA -0.781 54.058 54.840 -0.002 0.000 0.817 158 L CB 2.342 44.394 42.059 -0.012 0.000 1.338 158 L HN 0.622 nan 8.230 nan 0.000 0.414 159 E N 2.416 122.608 120.200 -0.014 0.000 2.158 159 E HA 0.420 4.771 4.350 0.001 0.000 0.271 159 E C -1.779 174.818 176.600 -0.005 0.000 0.911 159 E CA -0.829 55.579 56.400 0.013 0.000 0.767 159 E CB 2.140 31.849 29.700 0.014 0.000 1.120 159 E HN 0.354 nan 8.360 nan 0.000 0.405 160 L N 4.431 125.692 121.223 0.063 0.000 2.287 160 L HA 0.385 4.726 4.340 0.001 0.000 0.287 160 L C -0.817 176.152 176.870 0.164 0.000 1.022 160 L CA -0.221 54.671 54.840 0.088 0.000 0.814 160 L CB 1.468 43.660 42.059 0.220 0.000 1.217 160 L HN 0.632 nan 8.230 nan 0.000 0.420 161 E N 3.931 124.145 120.200 0.023 0.000 2.145 161 E HA 0.213 4.564 4.350 0.001 0.000 0.270 161 E C -0.800 175.640 176.600 -0.266 0.000 0.906 161 E CA -0.707 55.661 56.400 -0.054 0.000 0.761 161 E CB 0.911 30.585 29.700 -0.044 0.000 1.116 161 E HN 0.591 nan 8.360 nan 0.000 0.408 162 N N 5.504 123.850 118.700 -0.590 0.000 2.406 162 N HA 0.021 4.762 4.740 0.001 0.000 0.265 162 N C 0.714 176.024 175.510 -0.333 0.000 1.203 162 N CA 0.204 52.812 53.050 -0.738 0.000 0.945 162 N CB 0.556 38.310 38.487 -1.222 0.000 1.165 162 N HN 0.700 nan 8.380 nan 0.000 0.485 163 L N 2.306 123.395 121.223 -0.225 0.000 2.275 163 L HA -0.116 4.225 4.340 0.001 0.000 0.215 163 L C 1.890 178.700 176.870 -0.099 0.000 1.119 163 L CA 0.871 55.636 54.840 -0.125 0.000 0.790 163 L CB -0.348 41.658 42.059 -0.088 0.000 0.919 163 L HN 0.475 nan 8.230 nan 0.000 0.443 164 T N -1.407 113.076 114.554 -0.117 0.000 2.737 164 T HA -0.157 4.193 4.350 0.001 0.000 0.265 164 T C 1.859 176.528 174.700 -0.051 0.000 1.038 164 T CA 2.005 64.062 62.100 -0.072 0.000 1.144 164 T CB -0.253 68.576 68.868 -0.064 0.000 0.866 164 T HN 0.517 nan 8.240 nan 0.000 0.434 165 T N -1.246 113.270 114.554 -0.063 0.000 3.040 165 T HA 0.175 4.526 4.350 0.001 0.000 0.250 165 T C 0.930 175.631 174.700 0.001 0.000 1.058 165 T CA 0.078 62.173 62.100 -0.008 0.000 0.988 165 T CB -0.116 68.777 68.868 0.042 0.000 0.993 165 T HN 0.409 nan 8.240 nan 0.000 0.519 166 Q N 0.097 119.877 119.800 -0.034 0.000 2.416 166 Q HA -0.188 4.153 4.340 0.001 0.000 0.235 166 Q C -0.041 175.981 176.000 0.036 0.000 0.773 166 Q CA 1.029 56.825 55.803 -0.012 0.000 1.286 166 Q CB -1.571 27.167 28.738 0.001 0.000 1.556 166 Q HN 0.824 nan 8.270 nan 0.000 0.650 167 E N 0.364 120.611 120.200 0.078 0.000 2.390 167 E HA 0.253 4.604 4.350 0.001 0.000 0.261 167 E C -0.562 176.198 176.600 0.266 0.000 1.076 167 E CA 0.422 56.949 56.400 0.212 0.000 0.905 167 E CB 0.905 30.832 29.700 0.378 0.000 0.984 167 E HN -0.000 nan 8.360 nan 0.000 0.427 168 T N 2.972 117.703 114.554 0.295 0.000 2.886 168 T HA 0.497 4.847 4.350 0.001 0.000 0.292 168 T C -1.028 173.829 174.700 0.262 0.000 1.012 168 T CA -0.563 61.685 62.100 0.248 0.000 0.982 168 T CB 0.935 69.880 68.868 0.128 0.000 1.018 168 T HN 0.406 nan 8.240 nan 0.000 0.451 169 R N 1.493 122.156 120.500 0.272 0.000 2.771 169 R HA 0.426 4.767 4.340 0.001 0.000 0.274 169 R C -0.961 175.406 176.300 0.112 0.000 0.987 169 R CA -0.926 55.258 56.100 0.140 0.000 0.908 169 R CB 2.240 32.572 30.300 0.053 0.000 1.213 169 R HN 0.585 nan 8.270 nan 0.000 0.468 170 E N 3.252 123.491 120.200 0.066 0.000 2.200 170 E HA 0.216 4.567 4.350 0.001 0.000 0.283 170 E C -0.672 175.960 176.600 0.053 0.000 1.015 170 E CA -0.484 55.948 56.400 0.054 0.000 0.819 170 E CB 0.736 30.459 29.700 0.037 0.000 1.081 170 E HN 0.264 nan 8.360 nan 0.000 0.397 171 I N 5.769 126.388 120.570 0.081 0.000 2.404 171 I HA 0.258 4.429 4.170 0.001 0.000 0.293 171 I C -0.105 176.075 176.117 0.106 0.000 0.992 171 I CA -0.780 60.595 61.300 0.125 0.000 1.149 171 I CB 1.192 39.347 38.000 0.257 0.000 1.315 171 I HN 0.611 nan 8.210 nan 0.000 0.446 172 L N 5.636 126.913 121.223 0.090 0.000 2.292 172 L HA 0.350 4.691 4.340 0.001 0.000 0.284 172 L C 0.280 177.185 176.870 0.059 0.000 1.065 172 L CA -0.380 54.464 54.840 0.005 0.000 0.806 172 L CB 0.737 42.806 42.059 0.017 0.000 1.175 172 L HN 0.508 nan 8.230 nan 0.000 0.431 173 H N 4.090 123.048 119.070 -0.186 0.000 2.595 173 H HA 0.330 4.887 4.556 0.001 0.000 0.313 173 H C -1.513 173.657 175.328 -0.263 0.000 1.023 173 H CA -0.576 55.397 56.048 -0.124 0.000 1.218 173 H CB 0.900 30.553 29.762 -0.182 0.000 1.403 173 H HN 0.381 nan 8.280 nan 0.000 0.477 174 F N 4.522 124.366 119.950 -0.177 0.000 2.361 174 F HA 0.178 4.706 4.527 0.001 0.000 0.364 174 F C 0.370 176.247 175.800 0.129 0.000 1.117 174 F CA -0.482 57.557 58.000 0.064 0.000 1.071 174 F CB 0.751 39.723 39.000 -0.047 0.000 1.188 174 F HN 0.568 nan 8.300 nan 0.000 0.464 175 H N 4.183 123.382 119.070 0.214 0.000 2.685 175 H HA 0.212 4.769 4.556 0.001 0.000 0.307 175 H C -1.395 173.968 175.328 0.059 0.000 1.017 175 H CA -0.947 55.096 56.048 -0.009 0.000 1.237 175 H CB 0.747 30.442 29.762 -0.112 0.000 1.409 175 H HN 0.637 nan 8.280 nan 0.000 0.488 176 Y N 4.979 125.188 120.300 -0.152 0.000 2.393 176 Y HA 0.057 4.608 4.550 0.001 0.000 0.338 176 Y C 0.841 176.664 175.900 -0.127 0.000 1.029 176 Y CA 0.196 58.019 58.100 -0.462 0.000 1.239 176 Y CB 1.032 38.969 38.460 -0.872 0.000 1.170 176 Y HN 0.710 nan 8.280 nan 0.000 0.515 177 T N -1.333 112.930 114.554 -0.484 0.000 3.044 177 T HA 0.052 4.402 4.350 0.001 0.000 0.260 177 T C 0.731 175.258 174.700 -0.289 0.000 1.019 177 T CA 0.502 62.375 62.100 -0.379 0.000 0.921 177 T CB -0.256 68.353 68.868 -0.431 0.000 1.053 177 T HN 0.644 nan 8.240 nan 0.000 0.533 178 T N -2.429 111.837 114.554 -0.480 0.000 3.200 178 T HA 0.232 4.582 4.350 0.001 0.000 0.284 178 T C -0.019 174.641 174.700 -0.067 0.000 1.009 178 T CA -0.800 61.144 62.100 -0.260 0.000 0.907 178 T CB -0.232 68.471 68.868 -0.274 0.000 1.120 178 T HN 0.442 nan 8.240 nan 0.000 0.534 179 W N 5.015 126.294 121.300 -0.036 0.000 2.253 179 W HA 0.288 4.949 4.660 0.002 0.000 0.322 179 W C -2.465 174.036 176.519 -0.030 0.000 1.342 179 W CA -2.250 55.145 57.345 0.082 0.000 1.218 179 W CB 0.828 30.355 29.460 0.112 0.000 1.205 179 W HN 0.116 nan 8.180 nan 0.000 0.551 180 P HA -0.051 nan 4.420 nan 0.000 0.269 180 P C 0.409 177.801 177.300 0.153 0.000 1.209 180 P CA 0.292 63.425 63.100 0.055 0.000 0.776 180 P CB 1.130 32.802 31.700 -0.047 0.000 0.876 181 D N 0.737 121.179 120.400 0.070 0.000 2.133 181 D HA -0.106 4.534 4.640 0.001 0.000 0.195 181 D C 0.337 176.452 176.300 -0.309 0.000 0.997 181 D CA 1.629 55.567 54.000 -0.104 0.000 0.840 181 D CB -0.305 40.421 40.800 -0.124 0.000 0.947 181 D HN 0.372 nan 8.370 nan 0.000 0.452 182 F N -1.196 118.785 119.950 0.053 0.000 2.538 182 F HA 0.532 5.060 4.527 0.002 0.000 0.325 182 F C 1.386 177.194 175.800 0.014 0.000 1.066 182 F CA -0.239 57.780 58.000 0.032 0.000 0.946 182 F CB 1.881 40.884 39.000 0.005 0.000 1.199 182 F HN 0.105 nan 8.300 nan 0.000 0.473 183 G N 0.601 109.518 108.800 0.195 0.000 2.601 183 G HA2 0.019 3.980 3.960 0.001 0.000 0.252 183 G HA3 0.019 3.980 3.960 0.001 0.000 0.252 183 G C -1.044 173.848 174.900 -0.014 0.000 1.294 183 G CA -0.444 44.694 45.100 0.063 0.000 0.912 183 G HN 1.432 nan 8.290 nan 0.000 0.574 184 V N -3.178 116.590 119.914 -0.245 0.000 3.046 184 V HA 0.869 4.990 4.120 0.001 0.000 0.316 184 V C -2.381 173.210 176.094 -0.837 0.000 1.104 184 V CA -1.914 59.967 62.300 -0.698 0.000 1.006 184 V CB 1.682 33.108 31.823 -0.662 0.000 1.058 184 V HN 0.827 nan 8.190 nan 0.000 0.440 185 P HA 0.199 nan 4.420 nan 0.000 0.266 185 P C 0.476 177.602 177.300 -0.290 0.000 1.195 185 P CA 0.055 62.734 63.100 -0.701 0.000 0.768 185 P CB 0.400 31.684 31.700 -0.693 0.000 0.838 186 E N 0.390 120.500 120.200 -0.150 0.000 2.077 186 E HA -0.100 4.250 4.350 0.001 0.000 0.193 186 E C 0.560 177.172 176.600 0.021 0.000 0.989 186 E CA 0.829 57.199 56.400 -0.050 0.000 0.800 186 E CB -0.110 29.562 29.700 -0.048 0.000 0.746 186 E HN 0.363 nan 8.360 nan 0.000 0.452 187 S N 0.594 116.312 115.700 0.030 0.000 2.513 187 S HA 0.253 4.724 4.470 0.001 0.000 0.299 187 S C -2.202 172.463 174.600 0.108 0.000 1.087 187 S CA -1.833 56.392 58.200 0.042 0.000 1.012 187 S CB 1.729 64.928 63.200 -0.002 0.000 1.044 187 S HN -0.136 nan 8.310 nan 0.000 0.485 188 P HA 0.197 nan 4.420 nan 0.000 0.245 188 P C 1.157 178.443 177.300 -0.024 0.000 1.212 188 P CA 0.255 63.329 63.100 -0.044 0.000 0.774 188 P CB -0.086 31.355 31.700 -0.432 0.000 0.999 189 A N 0.922 123.711 122.820 -0.053 0.000 1.873 189 A HA -0.186 4.135 4.320 0.001 0.000 0.218 189 A C 2.520 180.004 177.584 -0.166 0.000 1.193 189 A CA 2.325 54.290 52.037 -0.119 0.000 0.629 189 A CB -1.506 17.428 19.000 -0.109 0.000 0.826 189 A HN 0.217 nan 8.150 nan 0.000 0.447 190 S N -1.539 114.080 115.700 -0.135 0.000 2.368 190 S HA -0.092 4.378 4.470 0.001 0.000 0.224 190 S C 1.673 176.357 174.600 0.141 0.000 1.029 190 S CA 1.347 59.390 58.200 -0.262 0.000 0.988 190 S CB -0.480 62.674 63.200 -0.078 0.000 0.838 190 S HN 0.553 nan 8.310 nan 0.000 0.462 191 F N 2.202 122.190 119.950 0.062 0.000 2.134 191 F HA -0.051 4.477 4.527 0.001 0.000 0.299 191 F C 1.827 177.570 175.800 -0.095 0.000 1.097 191 F CA 1.119 59.074 58.000 -0.074 0.000 1.264 191 F CB -0.442 38.537 39.000 -0.034 0.000 1.001 191 F HN 0.109 nan 8.300 nan 0.000 0.479 192 L N -0.159 120.939 121.223 -0.209 0.000 2.046 192 L HA -0.271 4.070 4.340 0.001 0.000 0.208 192 L C 2.390 178.688 176.870 -0.953 0.000 1.077 192 L CA 1.288 55.726 54.840 -0.671 0.000 0.747 192 L CB -0.819 40.890 42.059 -0.584 0.000 0.896 192 L HN 0.137 nan 8.230 nan 0.000 0.432 193 N N -0.146 118.272 118.700 -0.470 0.000 2.104 193 N HA -0.245 4.496 4.740 0.001 0.000 0.190 193 N C 1.757 177.225 175.510 -0.071 0.000 1.024 193 N CA 1.512 54.438 53.050 -0.206 0.000 0.853 193 N CB -0.344 38.090 38.487 -0.087 0.000 1.008 193 N HN 0.231 nan 8.380 nan 0.000 0.424 194 F N 1.695 121.592 119.950 -0.088 0.000 2.102 194 F HA -0.150 4.378 4.527 0.001 0.000 0.298 194 F C 2.208 177.798 175.800 -0.350 0.000 1.105 194 F CA 0.819 58.705 58.000 -0.190 0.000 1.239 194 F CB -0.612 38.418 39.000 0.049 0.000 0.991 194 F HN -0.021 nan 8.300 nan 0.000 0.474 195 L N 0.205 121.103 121.223 -0.542 0.000 2.043 195 L HA -0.227 4.114 4.340 0.001 0.000 0.212 195 L C 2.173 178.779 176.870 -0.441 0.000 1.075 195 L CA 1.997 56.463 54.840 -0.624 0.000 0.752 195 L CB -1.276 40.297 42.059 -0.811 0.000 0.891 195 L HN 0.273 nan 8.230 nan 0.000 0.432 196 F N -0.581 119.185 119.950 -0.307 0.000 2.234 196 F HA -0.175 4.353 4.527 0.001 0.000 0.299 196 F C 2.260 177.908 175.800 -0.254 0.000 1.087 196 F CA 0.324 58.188 58.000 -0.226 0.000 1.340 196 F CB -0.359 38.556 39.000 -0.141 0.000 1.031 196 F HN 0.041 nan 8.300 nan 0.000 0.500 197 K N 0.540 120.835 120.400 -0.175 0.000 2.097 197 K HA -0.089 4.231 4.320 0.001 0.000 0.205 197 K C 2.106 178.371 176.600 -0.557 0.000 1.050 197 K CA 0.895 57.028 56.287 -0.256 0.000 0.938 197 K CB -0.971 31.327 32.500 -0.337 0.000 0.718 197 K HN 0.186 nan 8.250 nan 0.000 0.442 198 V N 1.553 120.913 119.914 -0.923 0.000 2.295 198 V HA -0.218 3.903 4.120 0.001 0.000 0.246 198 V C 2.479 178.267 176.094 -0.509 0.000 1.049 198 V CA 1.607 63.211 62.300 -1.160 0.000 1.024 198 V CB -0.466 30.827 31.823 -0.882 0.000 0.648 198 V HN 0.287 nan 8.190 nan 0.000 0.447 199 R N 0.018 120.350 120.500 -0.280 0.000 2.083 199 R HA -0.198 4.143 4.340 0.001 0.000 0.237 199 R C 2.297 178.547 176.300 -0.083 0.000 1.137 199 R CA 1.835 57.862 56.100 -0.121 0.000 0.951 199 R CB -0.393 29.884 30.300 -0.039 0.000 0.851 199 R HN 0.612 nan 8.270 nan 0.000 0.434 200 E N 0.369 120.526 120.200 -0.072 0.000 2.209 200 E HA -0.171 4.180 4.350 0.001 0.000 0.196 200 E C 1.912 178.519 176.600 0.012 0.000 0.993 200 E CA 1.550 57.940 56.400 -0.016 0.000 0.819 200 E CB -0.030 29.680 29.700 0.017 0.000 0.745 200 E HN 0.377 nan 8.360 nan 0.000 0.477 201 S N -1.063 114.635 115.700 -0.004 0.000 2.522 201 S HA 0.073 4.543 4.470 0.001 0.000 0.227 201 S C 1.714 176.352 174.600 0.063 0.000 0.986 201 S CA 0.604 58.855 58.200 0.086 0.000 0.929 201 S CB 0.382 63.716 63.200 0.223 0.000 0.769 201 S HN 0.404 nan 8.310 nan 0.000 0.529 202 G N 0.653 109.473 108.800 0.034 0.000 2.241 202 G HA2 -0.329 3.632 3.960 0.001 0.000 0.244 202 G HA3 -0.329 3.632 3.960 0.001 0.000 0.244 202 G C 1.097 176.046 174.900 0.083 0.000 0.998 202 G CA 0.416 45.569 45.100 0.088 0.000 0.621 202 G HN 0.606 nan 8.290 nan 0.000 0.519 203 S N 0.106 115.801 115.700 -0.008 0.000 2.423 203 S HA -0.049 4.422 4.470 0.001 0.000 0.238 203 S C 1.925 176.527 174.600 0.003 0.000 1.028 203 S CA 1.505 59.687 58.200 -0.030 0.000 1.000 203 S CB -0.167 63.029 63.200 -0.006 0.000 0.797 203 S HN 0.551 nan 8.310 nan 0.000 0.487 204 L N 0.608 121.828 121.223 -0.005 0.000 2.640 204 L HA 0.225 4.565 4.340 0.001 0.000 0.230 204 L C 0.236 177.077 176.870 -0.048 0.000 1.123 204 L CA -0.144 54.674 54.840 -0.036 0.000 0.900 204 L CB 0.159 42.195 42.059 -0.038 0.000 1.146 204 L HN 0.063 nan 8.230 nan 0.000 0.484 205 S N 0.481 116.193 115.700 0.019 0.000 2.610 205 S HA 0.238 4.708 4.470 0.001 0.000 0.273 205 S C -1.571 173.014 174.600 -0.026 0.000 1.274 205 S CA -0.966 57.236 58.200 0.002 0.000 1.023 205 S CB 1.374 64.597 63.200 0.038 0.000 0.962 205 S HN -0.065 nan 8.310 nan 0.000 0.523 206 P HA -0.104 nan 4.420 nan 0.000 0.226 206 P C 1.290 178.513 177.300 -0.128 0.000 1.153 206 P CA 0.589 63.634 63.100 -0.092 0.000 0.777 206 P CB 0.019 31.668 31.700 -0.085 0.000 0.794 207 E N -0.260 119.822 120.200 -0.197 0.000 2.409 207 E HA -0.163 4.187 4.350 0.001 0.000 0.198 207 E C -0.144 176.157 176.600 -0.500 0.000 1.024 207 E CA 0.905 57.100 56.400 -0.341 0.000 0.861 207 E CB -0.805 28.668 29.700 -0.378 0.000 0.788 207 E HN 0.396 nan 8.360 nan 0.000 0.521 208 H N -0.651 118.385 119.070 -0.058 0.000 2.710 208 H HA 0.544 5.101 4.556 0.001 0.000 0.361 208 H C 0.530 175.813 175.328 -0.076 0.000 1.175 208 H CA -0.406 55.605 56.048 -0.063 0.000 1.206 208 H CB 1.642 31.376 29.762 -0.047 0.000 1.750 208 H HN 0.143 nan 8.280 nan 0.000 0.553 209 G N 0.901 109.727 108.800 0.045 0.000 2.750 209 G HA2 0.103 4.064 3.960 0.001 0.000 0.250 209 G HA3 0.103 4.064 3.960 0.001 0.000 0.250 209 G C -2.292 172.597 174.900 -0.018 0.000 1.230 209 G CA -0.863 44.227 45.100 -0.017 0.000 0.883 209 G HN 0.386 nan 8.290 nan 0.000 0.573 210 P HA 0.125 nan 4.420 nan 0.000 0.268 210 P C 0.360 177.641 177.300 -0.033 0.000 1.205 210 P CA -0.428 62.632 63.100 -0.066 0.000 0.771 210 P CB 0.915 32.571 31.700 -0.072 0.000 0.858 211 V N 4.452 124.361 119.914 -0.008 0.000 2.872 211 V HA -0.013 4.108 4.120 0.001 0.000 0.307 211 V C -0.092 176.024 176.094 0.037 0.000 1.072 211 V CA 0.186 62.506 62.300 0.033 0.000 1.148 211 V CB 0.688 32.563 31.823 0.088 0.000 0.954 211 V HN 0.183 nan 8.190 nan 0.000 0.490 212 V N 7.191 127.112 119.914 0.012 0.000 2.370 212 V HA 0.407 4.527 4.120 0.001 0.000 0.279 212 V C -0.112 176.016 176.094 0.056 0.000 1.029 212 V CA -0.330 61.970 62.300 -0.001 0.000 0.870 212 V CB 1.459 33.207 31.823 -0.124 0.000 0.984 212 V HN 0.665 nan 8.190 nan 0.000 0.451 213 V N 5.704 125.651 119.914 0.055 0.000 2.495 213 V HA 0.679 4.800 4.120 0.001 0.000 0.298 213 V C -0.362 175.774 176.094 0.069 0.000 1.031 213 V CA -0.551 61.741 62.300 -0.014 0.000 0.871 213 V CB 1.580 33.373 31.823 -0.051 0.000 0.988 213 V HN 1.182 nan 8.190 nan 0.000 0.432 217 A N 0.671 123.619 122.820 0.214 0.000 2.115 217 A HA 0.617 4.938 4.320 0.001 0.000 0.211 217 A C 1.599 179.244 177.584 0.101 0.000 1.169 217 A CA 1.219 53.395 52.037 0.231 0.000 0.787 217 A CB -0.544 18.455 19.000 -0.002 0.000 0.858 217 A HN 1.776 nan 8.150 nan 0.000 0.474 218 G N 0.013 108.846 108.800 0.055 0.000 2.212 218 G HA2 -0.240 3.721 3.960 0.001 0.000 0.255 218 G HA3 -0.240 3.721 3.960 0.001 0.000 0.255 218 G C 0.565 175.467 174.900 0.003 0.000 1.062 218 G CA 0.717 45.839 45.100 0.036 0.000 0.815 218 G HN 1.360 nan 8.290 nan 0.000 0.497 219 I N -5.142 115.414 120.570 -0.023 0.000 4.866 219 I HA 0.416 4.587 4.170 0.001 0.000 0.325 219 I C 1.746 177.843 176.117 -0.033 0.000 1.240 219 I CA 0.780 62.069 61.300 -0.019 0.000 1.355 219 I CB -0.305 37.687 38.000 -0.013 0.000 1.395 219 I HN 0.099 nan 8.210 nan 0.000 0.479 220 G N 2.082 110.828 108.800 -0.091 0.000 2.654 220 G HA2 -0.001 3.960 3.960 0.001 0.000 0.215 220 G HA3 -0.001 3.960 3.960 0.001 0.000 0.215 220 G C 1.552 176.334 174.900 -0.196 0.000 1.310 220 G CA 0.564 45.584 45.100 -0.132 0.000 0.866 220 G HN 0.197 nan 8.290 nan 0.000 0.558 221 R N 0.486 120.745 120.500 -0.402 0.000 2.091 221 R HA -0.059 4.282 4.340 0.001 0.000 0.238 221 R C 2.959 179.181 176.300 -0.130 0.000 1.136 221 R CA 1.565 57.340 56.100 -0.543 0.000 0.959 221 R CB -0.466 29.290 30.300 -0.907 0.000 0.856 221 R HN 0.297 nan 8.270 nan 0.000 0.437 222 S N 0.093 115.739 115.700 -0.090 0.000 2.382 222 S HA -0.111 4.359 4.470 0.001 0.000 0.228 222 S C 2.051 176.691 174.600 0.068 0.000 1.027 222 S CA 1.303 59.510 58.200 0.012 0.000 0.991 222 S CB -0.415 62.773 63.200 -0.021 0.000 0.823 222 S HN 0.644 nan 8.310 nan 0.000 0.469 223 G N 1.282 110.100 108.800 0.031 0.000 2.402 223 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 223 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 223 G C 1.456 176.406 174.900 0.085 0.000 1.162 223 G CA 1.416 46.543 45.100 0.046 0.000 0.777 223 G HN 0.477 nan 8.290 nan 0.000 0.539 224 T N 0.762 115.395 114.554 0.132 0.000 2.684 224 T HA -0.151 4.200 4.350 0.001 0.000 0.267 224 T C 1.925 176.823 174.700 0.331 0.000 1.036 224 T CA 1.230 63.463 62.100 0.222 0.000 1.148 224 T CB -0.323 68.690 68.868 0.241 0.000 0.863 224 T HN 0.251 nan 8.240 nan 0.000 0.436 225 F N 1.231 121.357 119.950 0.293 0.000 2.095 225 F HA -0.185 4.343 4.527 0.002 0.000 0.298 225 F C 2.371 178.135 175.800 -0.060 0.000 1.104 225 F CA 1.068 59.191 58.000 0.206 0.000 1.232 225 F CB -0.508 38.578 39.000 0.142 0.000 0.987 225 F HN 0.177 nan 8.300 nan 0.000 0.475 226 C N -0.376 118.865 119.300 -0.099 0.000 2.467 226 C HA 0.004 4.465 4.460 0.001 0.000 0.279 226 C C 2.563 177.357 174.990 -0.327 0.000 1.347 226 C CA 0.342 59.024 59.018 -0.560 0.000 1.748 226 C CB -1.203 25.993 27.740 -0.906 0.000 1.977 226 C HN 0.611 nan 8.230 nan 0.000 0.501 227 L N 2.190 123.332 121.223 -0.134 0.000 2.017 227 L HA -0.008 4.333 4.340 0.001 0.000 0.208 227 L C 2.594 179.426 176.870 -0.063 0.000 1.073 227 L CA 2.411 57.219 54.840 -0.052 0.000 0.745 227 L CB -1.003 41.067 42.059 0.019 0.000 0.894 227 L HN 0.255 nan 8.230 nan 0.000 0.432 228 A N -0.703 122.076 122.820 -0.068 0.000 1.858 228 A HA -0.288 4.033 4.320 0.001 0.000 0.216 228 A C 2.108 179.607 177.584 -0.142 0.000 1.190 228 A CA 1.906 53.887 52.037 -0.093 0.000 0.617 228 A CB -1.174 17.789 19.000 -0.061 0.000 0.827 228 A HN 0.575 nan 8.150 nan 0.000 0.443 229 D N -1.054 119.195 120.400 -0.251 0.000 2.106 229 D HA -0.145 4.496 4.640 0.001 0.000 0.191 229 D C 1.954 178.236 176.300 -0.030 0.000 0.997 229 D CA 2.203 56.090 54.000 -0.189 0.000 0.834 229 D CB -0.314 40.341 40.800 -0.241 0.000 0.956 229 D HN 0.346 nan 8.370 nan 0.000 0.448 230 T N -1.054 113.512 114.554 0.021 0.000 2.777 230 T HA -0.132 4.219 4.350 0.001 0.000 0.266 230 T C 2.196 176.910 174.700 0.023 0.000 1.040 230 T CA 1.233 63.377 62.100 0.072 0.000 1.141 230 T CB -0.562 68.375 68.868 0.116 0.000 0.868 230 T HN 0.295 nan 8.240 nan 0.000 0.444 231 C N 0.922 120.219 119.300 -0.006 0.000 2.429 231 C HA 0.062 4.522 4.460 0.001 0.000 0.277 231 C C 2.687 177.669 174.990 -0.013 0.000 1.262 231 C CA 0.391 59.399 59.018 -0.016 0.000 1.733 231 C CB -1.332 26.380 27.740 -0.046 0.000 2.010 231 C HN 0.518 nan 8.230 nan 0.000 0.483 232 L N 0.007 121.223 121.223 -0.013 0.000 2.083 232 L HA -0.164 4.177 4.340 0.001 0.000 0.209 232 L C 2.600 179.474 176.870 0.007 0.000 1.083 232 L CA 1.257 56.101 54.840 0.007 0.000 0.752 232 L CB -0.568 41.513 42.059 0.036 0.000 0.899 232 L HN 0.398 nan 8.230 nan 0.000 0.433 233 L N -0.542 120.684 121.223 0.005 0.000 2.017 233 L HA -0.244 4.096 4.340 0.001 0.000 0.208 233 L C 2.522 179.391 176.870 -0.002 0.000 1.073 233 L CA 1.337 56.177 54.840 -0.000 0.000 0.745 233 L CB -0.289 41.770 42.059 0.001 0.000 0.894 233 L HN 0.285 nan 8.230 nan 0.000 0.432 234 L N -1.073 120.152 121.223 0.003 0.000 2.083 234 L HA -0.268 4.073 4.340 0.001 0.000 0.209 234 L C 2.594 179.464 176.870 -0.001 0.000 1.083 234 L CA 1.294 56.136 54.840 0.003 0.000 0.752 234 L CB -0.348 41.717 42.059 0.009 0.000 0.899 234 L HN 0.340 nan 8.230 nan 0.000 0.433 235 M N -0.913 118.685 119.600 -0.003 0.000 2.296 235 M HA -0.191 4.290 4.480 0.001 0.000 0.265 235 M C 1.410 177.706 176.300 -0.007 0.000 1.064 235 M CA 1.293 56.591 55.300 -0.004 0.000 1.109 235 M CB -0.253 32.345 32.600 -0.004 0.000 1.396 235 M HN 0.132 nan 8.290 nan 0.000 0.430 236 D N 0.228 120.622 120.400 -0.010 0.000 2.305 236 D HA -0.063 4.578 4.640 0.001 0.000 0.206 236 D C 1.806 178.096 176.300 -0.017 0.000 0.974 236 D CA 0.930 54.920 54.000 -0.017 0.000 0.871 236 D CB 0.212 40.998 40.800 -0.022 0.000 0.947 236 D HN 0.405 nan 8.370 nan 0.000 0.516 237 K N -0.483 119.909 120.400 -0.012 0.000 2.348 237 K HA 0.137 4.457 4.320 0.001 0.000 0.194 237 K C 0.803 177.398 176.600 -0.008 0.000 1.052 237 K CA -0.174 56.105 56.287 -0.012 0.000 1.004 237 K CB 0.577 33.070 32.500 -0.012 0.000 0.873 237 K HN -0.231 nan 8.250 nan 0.000 0.523 238 R N 1.386 121.883 120.500 -0.005 0.000 2.539 238 R HA 0.159 4.500 4.340 0.001 0.000 0.275 238 R C 0.821 177.119 176.300 -0.004 0.000 1.077 238 R CA -0.060 56.039 56.100 -0.002 0.000 1.097 238 R CB 0.786 31.087 30.300 0.001 0.000 1.018 238 R HN 0.050 nan 8.270 nan 0.000 0.483 239 K N 0.658 121.056 120.400 -0.003 0.000 2.063 239 K HA -0.155 4.166 4.320 0.001 0.000 0.208 239 K C 0.088 176.687 176.600 -0.002 0.000 1.048 239 K CA 1.340 57.625 56.287 -0.003 0.000 0.928 239 K CB 0.084 32.583 32.500 -0.002 0.000 0.713 239 K HN 0.473 nan 8.250 nan 0.000 0.442 240 D N -0.188 120.212 120.400 0.001 0.000 2.472 240 D HA 0.140 4.781 4.640 0.001 0.000 0.234 240 D C -2.127 174.175 176.300 0.003 0.000 1.088 240 D CA -2.542 51.460 54.000 0.003 0.000 0.882 240 D CB 1.556 42.359 40.800 0.005 0.000 1.037 240 D HN -0.184 nan 8.370 nan 0.000 0.520 241 P HA -0.148 nan 4.420 nan 0.000 0.216 241 P C 1.281 178.584 177.300 0.004 0.000 1.150 241 P CA 1.009 64.110 63.100 0.001 0.000 0.837 241 P CB 0.112 31.811 31.700 -0.002 0.000 0.786 242 S N -0.772 114.933 115.700 0.008 0.000 2.547 242 S HA -0.079 4.391 4.470 0.001 0.000 0.235 242 S C 1.817 176.427 174.600 0.016 0.000 0.980 242 S CA 1.044 59.252 58.200 0.014 0.000 0.941 242 S CB -1.442 61.769 63.200 0.018 0.000 0.763 242 S HN 0.254 nan 8.310 nan 0.000 0.532 243 S N 0.577 116.284 115.700 0.013 0.000 2.561 243 S HA 0.147 4.618 4.470 0.001 0.000 0.225 243 S C 0.535 175.143 174.600 0.014 0.000 0.977 243 S CA -0.158 58.051 58.200 0.015 0.000 0.926 243 S CB -0.668 62.540 63.200 0.013 0.000 0.769 243 S HN 0.311 nan 8.310 nan 0.000 0.533 244 V N 3.455 123.373 119.914 0.008 0.000 2.446 244 V HA 0.211 4.332 4.120 0.001 0.000 0.276 244 V C -0.013 176.078 176.094 -0.005 0.000 1.030 244 V CA -0.084 62.217 62.300 0.001 0.000 1.033 244 V CB 0.482 32.301 31.823 -0.007 0.000 0.993 244 V HN 0.380 nan 8.190 nan 0.000 0.477 245 D N 4.926 125.328 120.400 0.002 0.000 2.427 245 D HA 0.319 4.960 4.640 0.001 0.000 0.226 245 D C 1.006 177.297 176.300 -0.016 0.000 1.076 245 D CA -0.421 53.581 54.000 0.004 0.000 0.849 245 D CB 1.269 42.087 40.800 0.030 0.000 1.052 245 D HN 0.396 nan 8.370 nan 0.000 0.515 246 I N 2.939 123.455 120.570 -0.089 0.000 2.264 246 I HA -0.266 3.905 4.170 0.001 0.000 0.248 246 I C 2.100 178.210 176.117 -0.011 0.000 1.111 246 I CA 0.856 62.080 61.300 -0.128 0.000 1.382 246 I CB -0.015 37.735 38.000 -0.416 0.000 1.060 246 I HN 0.306 nan 8.210 nan 0.000 0.418 247 K N 0.984 121.413 120.400 0.049 0.000 2.097 247 K HA -0.190 4.131 4.320 0.001 0.000 0.205 247 K C 2.196 178.855 176.600 0.099 0.000 1.050 247 K CA 1.110 57.472 56.287 0.125 0.000 0.938 247 K CB -0.147 32.450 32.500 0.163 0.000 0.718 247 K HN 0.253 nan 8.250 nan 0.000 0.442 248 K N 1.321 121.766 120.400 0.075 0.000 2.097 248 K HA -0.094 4.227 4.320 0.001 0.000 0.205 248 K C 1.922 178.571 176.600 0.082 0.000 1.050 248 K CA 0.941 57.271 56.287 0.072 0.000 0.938 248 K CB 0.136 32.670 32.500 0.058 0.000 0.718 248 K HN -0.096 nan 8.250 nan 0.000 0.442 249 V N 1.824 121.780 119.914 0.070 0.000 2.358 249 V HA -0.230 3.891 4.120 0.001 0.000 0.246 249 V C 2.327 178.485 176.094 0.107 0.000 1.047 249 V CA 1.350 63.699 62.300 0.082 0.000 1.035 249 V CB -0.523 31.330 31.823 0.051 0.000 0.658 249 V HN 0.348 nan 8.190 nan 0.000 0.452 250 L N -0.019 121.265 121.223 0.102 0.000 2.012 250 L HA -0.158 4.183 4.340 0.001 0.000 0.210 250 L C 2.201 179.159 176.870 0.147 0.000 1.073 250 L CA 1.920 56.837 54.840 0.129 0.000 0.748 250 L CB -0.693 41.454 42.059 0.148 0.000 0.891 250 L HN 0.212 nan 8.230 nan 0.000 0.431 251 L N -0.666 120.635 121.223 0.130 0.000 2.131 251 L HA -0.190 4.151 4.340 0.001 0.000 0.210 251 L C 2.545 179.506 176.870 0.152 0.000 1.092 251 L CA 1.321 56.235 54.840 0.123 0.000 0.759 251 L CB -0.528 41.584 42.059 0.088 0.000 0.903 251 L HN 0.355 nan 8.230 nan 0.000 0.435 252 E N 0.530 120.831 120.200 0.167 0.000 2.077 252 E HA -0.226 4.124 4.350 0.001 0.000 0.193 252 E C 2.234 179.054 176.600 0.368 0.000 0.989 252 E CA 1.542 58.079 56.400 0.229 0.000 0.800 252 E CB -0.143 29.683 29.700 0.209 0.000 0.746 252 E HN 0.309 nan 8.360 nan 0.000 0.452 253 M N -0.346 119.447 119.600 0.321 0.000 2.117 253 M HA -0.122 4.358 4.480 0.001 0.000 0.262 253 M C 2.322 178.877 176.300 0.425 0.000 1.065 253 M CA 1.498 57.030 55.300 0.386 0.000 1.114 253 M CB -0.174 32.556 32.600 0.216 0.000 1.361 253 M HN -0.003 nan 8.290 nan 0.000 0.408 254 R N 0.235 120.918 120.500 0.304 0.000 2.293 254 R HA -0.110 4.230 4.340 0.001 0.000 0.219 254 R C 1.799 178.338 176.300 0.398 0.000 1.091 254 R CA 0.945 57.228 56.100 0.305 0.000 1.004 254 R CB -0.116 30.312 30.300 0.213 0.000 0.865 254 R HN 0.365 nan 8.270 nan 0.000 0.469 255 K N -0.823 119.753 120.400 0.294 0.000 2.283 255 K HA -0.088 4.232 4.320 0.001 0.000 0.202 255 K C 0.878 177.574 176.600 0.160 0.000 1.048 255 K CA 1.026 57.423 56.287 0.183 0.000 0.948 255 K CB 0.159 32.529 32.500 -0.215 0.000 0.742 255 K HN 0.173 nan 8.250 nan 0.000 0.458 256 F N -0.240 119.997 119.950 0.479 0.000 2.678 256 F HA 0.222 4.750 4.527 0.001 0.000 0.291 256 F C 0.743 176.692 175.800 0.248 0.000 1.123 256 F CA -0.354 57.861 58.000 0.359 0.000 1.395 256 F CB 0.605 39.724 39.000 0.199 0.000 1.121 256 F HN -0.223 nan 8.300 nan 0.000 0.592 257 R N 1.202 121.898 120.500 0.327 0.000 2.566 257 R HA 0.409 4.749 4.340 0.001 0.000 0.271 257 R C -0.832 175.412 176.300 -0.094 0.000 1.071 257 R CA -0.739 55.297 56.100 -0.107 0.000 0.915 257 R CB 1.480 31.766 30.300 -0.022 0.000 1.228 257 R HN 0.117 nan 8.270 nan 0.000 0.449 258 M N 2.076 121.424 119.600 -0.419 0.000 2.240 258 M HA 0.412 4.893 4.480 0.001 0.000 0.333 258 M C 0.860 177.158 176.300 -0.002 0.000 1.110 258 M CA 1.252 56.498 55.300 -0.090 0.000 1.173 258 M CB 0.894 33.418 32.600 -0.127 0.000 1.458 258 M HN 0.824 nan 8.290 nan 0.000 0.458 259 G N 1.989 110.832 108.800 0.071 0.000 2.162 259 G HA2 -0.218 3.743 3.960 0.001 0.000 0.260 259 G HA3 -0.218 3.743 3.960 0.001 0.000 0.260 259 G C -0.060 174.897 174.900 0.094 0.000 0.976 259 G CA 0.149 45.294 45.100 0.074 0.000 0.655 259 G HN 0.782 nan 8.290 nan 0.000 0.533 260 L N 1.185 122.468 121.223 0.099 0.000 2.559 260 L HA 0.279 4.620 4.340 0.001 0.000 0.274 260 L C 1.056 178.017 176.870 0.152 0.000 1.205 260 L CA -0.110 54.791 54.840 0.101 0.000 0.907 260 L CB 0.072 42.196 42.059 0.108 0.000 1.153 260 L HN 0.297 nan 8.230 nan 0.000 0.490 261 I N 3.008 123.651 120.570 0.122 0.000 8.102 261 I HA -0.251 3.920 4.170 0.001 0.000 0.126 261 I C 0.691 176.920 176.117 0.187 0.000 1.850 261 I CA 0.508 61.892 61.300 0.140 0.000 2.038 261 I CB -0.873 37.258 38.000 0.218 0.000 3.769 261 I HN 0.919 nan 8.210 nan 0.000 0.169 262 Q N 2.245 122.070 119.800 0.042 0.000 2.378 262 Q HA 0.122 4.463 4.340 0.001 0.000 0.216 262 Q C 0.794 176.763 176.000 -0.051 0.000 0.892 262 Q CA 1.268 57.112 55.803 0.070 0.000 0.931 262 Q CB 0.927 29.651 28.738 -0.024 0.000 1.086 262 Q HN 0.884 nan 8.270 nan 0.000 0.528 263 T N -5.355 108.981 114.554 -0.364 0.000 2.883 263 T HA 0.604 4.955 4.350 0.001 0.000 0.296 263 T C 0.603 174.732 174.700 -0.951 0.000 1.117 263 T CA -0.303 61.447 62.100 -0.584 0.000 1.006 263 T CB 1.516 70.246 68.868 -0.230 0.000 1.191 263 T HN -0.074 nan 8.240 nan 0.000 0.508 264 A N 0.436 122.809 122.820 -0.746 0.000 1.972 264 A HA -0.023 4.298 4.320 0.001 0.000 0.219 264 A C 1.922 179.346 177.584 -0.267 0.000 1.169 264 A CA 1.876 53.697 52.037 -0.360 0.000 0.635 264 A CB -1.073 17.943 19.000 0.026 0.000 0.810 264 A HN 0.902 nan 8.150 nan 0.000 0.446 265 D N -0.655 119.602 120.400 -0.239 0.000 2.144 265 D HA -0.125 4.516 4.640 0.001 0.000 0.200 265 D C 2.139 178.350 176.300 -0.149 0.000 0.978 265 D CA 1.166 55.036 54.000 -0.218 0.000 0.833 265 D CB -0.213 40.504 40.800 -0.138 0.000 0.961 265 D HN 0.576 nan 8.370 nan 0.000 0.470 266 Q N -0.507 119.225 119.800 -0.113 0.000 2.124 266 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 266 Q C 2.114 178.154 176.000 0.067 0.000 0.977 266 Q CA 0.642 56.457 55.803 0.020 0.000 0.850 266 Q CB -0.046 28.690 28.738 -0.002 0.000 0.901 266 Q HN 0.230 nan 8.270 nan 0.000 0.429 267 L N 0.905 122.114 121.223 -0.024 0.000 1.994 267 L HA -0.208 4.132 4.340 0.001 0.000 0.208 267 L C 2.376 179.296 176.870 0.083 0.000 1.071 267 L CA 1.872 56.802 54.840 0.150 0.000 0.745 267 L CB -0.493 41.744 42.059 0.296 0.000 0.892 267 L HN 0.058 nan 8.230 nan 0.000 0.431 268 R N -1.445 118.801 120.500 -0.422 0.000 2.083 268 R HA -0.270 4.071 4.340 0.001 0.000 0.237 268 R C 2.396 178.624 176.300 -0.119 0.000 1.137 268 R CA 2.128 57.711 56.100 -0.862 0.000 0.951 268 R CB -0.732 28.720 30.300 -1.413 0.000 0.851 268 R HN 0.408 nan 8.270 nan 0.000 0.434 269 F N 1.333 121.176 119.950 -0.179 0.000 2.161 269 F HA -0.212 4.315 4.527 0.001 0.000 0.300 269 F C 2.216 178.005 175.800 -0.019 0.000 1.089 269 F CA 2.008 59.945 58.000 -0.105 0.000 1.282 269 F CB -0.273 38.634 39.000 -0.155 0.000 1.010 269 F HN 0.019 nan 8.300 nan 0.000 0.485 270 S N -0.688 115.050 115.700 0.063 0.000 2.356 270 S HA -0.212 4.259 4.470 0.001 0.000 0.223 270 S C 1.774 176.368 174.600 -0.010 0.000 1.032 270 S CA 1.378 59.590 58.200 0.021 0.000 1.005 270 S CB -0.797 62.489 63.200 0.143 0.000 0.867 270 S HN 0.447 nan 8.310 nan 0.000 0.449 271 Y N 1.823 122.113 120.300 -0.015 0.000 2.097 271 Y HA -0.115 4.436 4.550 0.001 0.000 0.282 271 Y C 2.242 178.005 175.900 -0.228 0.000 1.152 271 Y CA 1.081 59.193 58.100 0.021 0.000 1.136 271 Y CB -0.608 38.053 38.460 0.335 0.000 0.975 271 Y HN 0.145 nan 8.280 nan 0.000 0.498 272 L N -1.119 120.002 121.223 -0.170 0.000 2.042 272 L HA -0.315 4.026 4.340 0.001 0.000 0.210 272 L C 2.605 179.244 176.870 -0.384 0.000 1.076 272 L CA 1.227 55.811 54.840 -0.427 0.000 0.749 272 L CB -0.779 41.047 42.059 -0.388 0.000 0.893 272 L HN 0.288 nan 8.230 nan 0.000 0.432 273 A N -0.630 121.915 122.820 -0.458 0.000 1.873 273 A HA -0.147 4.174 4.320 0.001 0.000 0.215 273 A C 2.263 179.725 177.584 -0.204 0.000 1.186 273 A CA 1.733 53.544 52.037 -0.376 0.000 0.616 273 A CB -0.772 18.000 19.000 -0.380 0.000 0.823 273 A HN 0.206 nan 8.150 nan 0.000 0.442 274 V N 0.235 120.049 119.914 -0.165 0.000 2.295 274 V HA -0.270 3.850 4.120 0.001 0.000 0.246 274 V C 2.430 178.471 176.094 -0.089 0.000 1.049 274 V CA 2.035 64.271 62.300 -0.107 0.000 1.024 274 V CB -0.755 30.999 31.823 -0.114 0.000 0.648 274 V HN 0.561 nan 8.190 nan 0.000 0.447 275 I N -0.159 120.337 120.570 -0.123 0.000 2.163 275 I HA -0.210 3.961 4.170 0.001 0.000 0.243 275 I C 2.669 178.741 176.117 -0.075 0.000 1.085 275 I CA 1.534 62.769 61.300 -0.108 0.000 1.347 275 I CB -0.432 37.455 38.000 -0.189 0.000 1.044 275 I HN 0.323 nan 8.210 nan 0.000 0.408 276 E N 0.745 120.884 120.200 -0.102 0.000 2.107 276 E HA -0.117 4.234 4.350 0.001 0.000 0.191 276 E C 2.299 178.923 176.600 0.041 0.000 0.982 276 E CA 1.311 57.685 56.400 -0.044 0.000 0.809 276 E CB -0.523 29.126 29.700 -0.086 0.000 0.756 276 E HN 0.574 nan 8.360 nan 0.000 0.459 277 G N 1.504 110.319 108.800 0.024 0.000 2.422 277 G HA2 -0.206 3.754 3.960 0.001 0.000 0.218 277 G HA3 -0.206 3.754 3.960 0.001 0.000 0.218 277 G C 1.764 176.774 174.900 0.183 0.000 1.146 277 G CA 1.168 46.359 45.100 0.152 0.000 0.769 277 G HN 0.377 nan 8.290 nan 0.000 0.547 278 A N 0.821 123.691 122.820 0.083 0.000 1.902 278 A HA 0.015 4.336 4.320 0.001 0.000 0.217 278 A C 2.276 179.898 177.584 0.063 0.000 1.181 278 A CA 1.967 54.039 52.037 0.059 0.000 0.623 278 A CB -0.331 18.679 19.000 0.018 0.000 0.818 278 A HN 0.360 nan 8.150 nan 0.000 0.443 279 K N -1.779 118.662 120.400 0.069 0.000 2.280 279 K HA -0.042 4.278 4.320 0.001 0.000 0.202 279 K C 1.516 178.175 176.600 0.098 0.000 1.047 279 K CA 1.239 57.564 56.287 0.063 0.000 0.942 279 K CB -0.235 32.295 32.500 0.051 0.000 0.739 279 K HN 0.539 nan 8.250 nan 0.000 0.457 280 F N 0.574 120.530 119.950 0.010 0.000 2.179 280 F HA 0.026 4.554 4.527 0.001 0.000 0.292 280 F C 1.689 177.464 175.800 -0.042 0.000 1.089 280 F CA 0.778 58.784 58.000 0.009 0.000 1.295 280 F CB 0.004 39.053 39.000 0.081 0.000 1.041 280 F HN -0.151 nan 8.300 nan 0.000 0.487 281 I N 0.289 120.897 120.570 0.065 0.000 2.102 281 I HA -0.017 4.154 4.170 0.001 0.000 0.228 281 I C 1.135 177.192 176.117 -0.100 0.000 1.057 281 I CA 2.055 63.314 61.300 -0.070 0.000 1.334 281 I CB -0.178 37.809 38.000 -0.021 0.000 1.096 281 I HN 0.203 nan 8.210 nan 0.000 0.396 282 M N 0.000 119.566 119.600 -0.057 0.000 2.572 282 M HA 0.000 4.481 4.480 0.001 0.000 0.227 282 M CA 0.000 nan 55.300 nan 0.000 0.988 282 M CB 0.000 nan 32.600 nan 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411