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 1x3w_1_A DATA FIRST_RESID 8 DATA SEQUENCE NNIDFDSIAK XLLIKYKDFI LSKFKKAAPV ENIRFQNLVH TNQFAQGVLG DATA SEQUENCE QSQHLCTVYD NPSWHSIVLE TLDLDLIYKN VDKEFAKDGH AEGENIYTDY DATA SEQUENCE LVKELLRYFK QDFFKWCNKP DCNHCGQNTS ENXTPLGSQG PNGEESKFNC DATA SEQUENCE GTVEIYKCNR CGNITRFPRY NDPIKLLETR KGRCGEWCNL FTLILKSFGL DATA SEQUENCE DVRYVWNRED HVWCEYFSNF LNRWVHVDSC EQSFDQPYIY SINWNKKXSY DATA SEQUENCE CIAFGKDGVV DVSKRYILQN ELPRDQIKEE DLKFLCQFIT KRLRYSLNDD DATA SEQUENCE EIYQLACRDE QEQIELIRGK 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.492 175.510 -0.030 0.000 1.280 8 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 8 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 9 N N 0.684 119.349 118.700 -0.058 0.000 2.704 9 N HA 0.239 4.979 4.740 -0.000 0.000 0.226 9 N C -1.419 173.998 175.510 -0.155 0.000 1.368 9 N CA -0.211 52.798 53.050 -0.068 0.000 1.385 9 N CB 0.119 38.581 38.487 -0.041 0.000 1.500 9 N HN 0.512 nan 8.380 nan 0.000 0.580 10 I N -1.976 118.448 120.570 -0.245 0.000 2.948 10 I HA 0.075 4.245 4.170 -0.000 0.000 0.303 10 I C 0.204 175.960 176.117 -0.603 0.000 1.224 10 I CA 0.217 61.276 61.300 -0.402 0.000 1.442 10 I CB 0.398 38.121 38.000 -0.462 0.000 1.328 10 I HN 0.219 nan 8.210 nan 0.000 0.578 11 D N 5.186 125.341 120.400 -0.408 0.000 2.339 11 D HA 0.225 4.865 4.640 -0.000 0.000 0.241 11 D C 0.248 176.361 176.300 -0.311 0.000 1.183 11 D CA -0.219 53.604 54.000 -0.295 0.000 0.859 11 D CB 0.561 41.283 40.800 -0.130 0.000 1.067 11 D HN 0.437 nan 8.370 nan 0.000 0.484 12 F N 1.677 121.629 119.950 0.004 0.000 2.147 12 F HA -0.024 4.503 4.527 -0.000 0.000 0.291 12 F C 2.132 177.935 175.800 0.005 0.000 1.093 12 F CA 0.305 58.307 58.000 0.004 0.000 1.263 12 F CB -0.381 38.621 39.000 0.003 0.000 1.036 12 F HN 0.327 nan 8.300 nan 0.000 0.481 13 D N 0.235 120.742 120.400 0.178 0.000 2.157 13 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 13 D C 2.403 178.745 176.300 0.071 0.000 1.004 13 D CA 2.218 56.280 54.000 0.103 0.000 0.854 13 D CB -0.664 40.178 40.800 0.070 0.000 0.936 13 D HN 0.338 nan 8.370 nan 0.000 0.446 14 S N 0.020 115.747 115.700 0.045 0.000 2.387 14 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 14 S C 2.050 176.674 174.600 0.040 0.000 1.026 14 S CA 0.467 58.684 58.200 0.029 0.000 0.972 14 S CB -0.263 62.940 63.200 0.005 0.000 0.814 14 S HN 0.181 nan 8.310 nan 0.000 0.477 15 I N 2.378 122.979 120.570 0.053 0.000 2.439 15 I HA 0.149 4.319 4.170 -0.000 0.000 0.251 15 I C 2.381 178.550 176.117 0.087 0.000 1.139 15 I CA 0.501 61.842 61.300 0.068 0.000 1.438 15 I CB -1.027 37.019 38.000 0.077 0.000 1.085 15 I HN 0.364 nan 8.210 nan 0.000 0.427 16 A N 0.741 123.622 122.820 0.102 0.000 1.824 16 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 16 A C 1.747 179.368 177.584 0.062 0.000 1.209 16 A CA 1.327 53.411 52.037 0.079 0.000 0.614 16 A CB -0.882 18.164 19.000 0.077 0.000 0.852 16 A HN 0.468 nan 8.150 nan 0.000 0.447 20 L N 1.125 122.414 121.223 0.111 0.000 2.119 20 L HA -0.309 4.031 4.340 -0.000 0.000 0.226 20 L C 2.509 179.495 176.870 0.192 0.000 1.093 20 L CA 2.942 57.876 54.840 0.157 0.000 0.806 20 L CB -1.267 40.855 42.059 0.105 0.000 0.902 20 L HN 0.500 nan 8.230 nan 0.000 0.444 21 I N -0.793 119.845 120.570 0.114 0.000 2.162 21 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 21 I C 2.352 178.526 176.117 0.096 0.000 1.076 21 I CA 1.079 62.419 61.300 0.068 0.000 1.353 21 I CB -0.315 37.709 38.000 0.038 0.000 1.063 21 I HN 0.181 nan 8.210 nan 0.000 0.408 22 K N -0.181 120.291 120.400 0.119 0.000 2.360 22 K HA -0.244 4.076 4.320 -0.000 0.000 0.201 22 K C 2.007 178.743 176.600 0.228 0.000 1.046 22 K CA 1.477 57.848 56.287 0.139 0.000 0.940 22 K CB -0.311 32.261 32.500 0.120 0.000 0.748 22 K HN 0.378 nan 8.250 nan 0.000 0.465 23 Y N 2.116 122.491 120.300 0.126 0.000 2.177 23 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 23 Y C 2.304 178.284 175.900 0.134 0.000 1.117 23 Y CA 1.423 59.625 58.100 0.170 0.000 1.114 23 Y CB -0.236 38.312 38.460 0.146 0.000 1.017 23 Y HN -0.149 nan 8.280 nan 0.000 0.505 24 K N 0.293 120.716 120.400 0.039 0.000 2.362 24 K HA -0.209 4.111 4.320 -0.000 0.000 0.202 24 K C 1.412 177.915 176.600 -0.162 0.000 1.045 24 K CA 1.953 58.145 56.287 -0.159 0.000 0.936 24 K CB -0.268 32.020 32.500 -0.355 0.000 0.747 24 K HN 0.477 nan 8.250 nan 0.000 0.467 25 D N -0.232 120.137 120.400 -0.051 0.000 2.146 25 D HA -0.115 4.525 4.640 -0.000 0.000 0.209 25 D C 1.668 177.990 176.300 0.038 0.000 0.973 25 D CA 1.082 55.081 54.000 -0.002 0.000 0.860 25 D CB -0.237 40.592 40.800 0.049 0.000 1.015 25 D HN 0.288 nan 8.370 nan 0.000 0.465 26 F N 1.687 121.592 119.950 -0.076 0.000 2.091 26 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 26 F C 2.137 177.847 175.800 -0.151 0.000 1.103 26 F CA 0.932 58.884 58.000 -0.080 0.000 1.228 26 F CB -0.011 38.966 39.000 -0.039 0.000 0.984 26 F HN -0.163 nan 8.300 nan 0.000 0.477 27 I N 0.999 121.133 120.570 -0.727 0.000 2.151 27 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 27 I C 2.026 177.889 176.117 -0.424 0.000 1.080 27 I CA 1.295 62.114 61.300 -0.802 0.000 1.339 27 I CB -1.260 36.348 38.000 -0.654 0.000 1.039 27 I HN 0.235 nan 8.210 nan 0.000 0.409 28 L N -0.517 120.594 121.223 -0.188 0.000 2.675 28 L HA -0.031 4.309 4.340 -0.000 0.000 0.238 28 L C 1.956 178.826 176.870 0.000 0.000 1.155 28 L CA 1.059 55.869 54.840 -0.051 0.000 0.881 28 L CB -0.625 41.417 42.059 -0.028 0.000 1.008 28 L HN 0.131 nan 8.230 nan 0.000 0.443 29 S N -2.061 113.633 115.700 -0.010 0.000 2.731 29 S HA 0.016 4.486 4.470 -0.000 0.000 0.244 29 S C 1.723 176.379 174.600 0.094 0.000 1.084 29 S CA -0.131 58.116 58.200 0.078 0.000 0.877 29 S CB 0.248 63.531 63.200 0.139 0.000 0.798 29 S HN 0.292 nan 8.310 nan 0.000 0.496 30 K N 1.362 121.769 120.400 0.011 0.000 2.032 30 K HA -0.112 4.208 4.320 -0.000 0.000 0.218 30 K C 1.076 177.755 176.600 0.131 0.000 1.054 30 K CA 1.795 58.068 56.287 -0.024 0.000 0.941 30 K CB -0.305 31.952 32.500 -0.404 0.000 0.720 30 K HN 0.410 nan 8.250 nan 0.000 0.449 31 F N 0.367 120.309 119.950 -0.013 0.000 2.765 31 F HA 0.080 4.607 4.527 -0.000 0.000 0.302 31 F C 1.003 176.824 175.800 0.036 0.000 1.111 31 F CA -0.924 57.059 58.000 -0.028 0.000 1.359 31 F CB 0.403 39.361 39.000 -0.070 0.000 1.097 31 F HN -0.007 nan 8.300 nan 0.000 0.577 32 K N 2.080 122.614 120.400 0.224 0.000 2.120 32 K HA 0.172 4.492 4.320 -0.000 0.000 0.245 32 K C -0.315 176.424 176.600 0.232 0.000 1.024 32 K CA -0.308 56.095 56.287 0.193 0.000 0.906 32 K CB 0.388 32.964 32.500 0.126 0.000 1.051 32 K HN 0.123 nan 8.250 nan 0.000 0.491 33 K N -0.871 119.648 120.400 0.197 0.000 7.525 33 K HA -0.199 4.121 4.320 -0.000 0.000 0.614 33 K C -1.208 175.547 176.600 0.257 0.000 2.593 33 K CA 0.972 57.355 56.287 0.161 0.000 1.986 33 K CB -1.562 31.011 32.500 0.121 0.000 1.989 33 K HN 0.531 nan 8.250 nan 0.000 0.290 34 A N 2.231 125.131 122.820 0.133 0.000 2.347 34 A HA 0.552 4.872 4.320 -0.000 0.000 0.287 34 A C 0.547 178.243 177.584 0.188 0.000 1.199 34 A CA 0.047 52.210 52.037 0.209 0.000 0.851 34 A CB 0.308 19.332 19.000 0.041 0.000 1.118 34 A HN 1.018 nan 8.150 nan 0.000 0.525 35 A N 4.824 127.792 122.820 0.247 0.000 2.366 35 A HA 0.620 4.940 4.320 -0.000 0.000 0.272 35 A C -1.439 176.259 177.584 0.190 0.000 1.135 35 A CA -1.339 50.815 52.037 0.194 0.000 0.804 35 A CB 0.254 19.373 19.000 0.199 0.000 1.064 35 A HN 0.612 nan 8.150 nan 0.000 0.499 36 P HA -0.014 nan 4.420 nan 0.000 0.239 36 P C 1.367 178.728 177.300 0.101 0.000 1.188 36 P CA 1.066 64.237 63.100 0.118 0.000 0.794 36 P CB -0.247 31.503 31.700 0.083 0.000 0.937 37 V N -1.385 118.580 119.914 0.085 0.000 2.427 37 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 37 V C 2.104 178.223 176.094 0.040 0.000 1.051 37 V CA 1.536 63.868 62.300 0.053 0.000 1.048 37 V CB -1.536 30.310 31.823 0.039 0.000 0.666 37 V HN 0.017 nan 8.190 nan 0.000 0.456 38 E N 0.858 121.105 120.200 0.079 0.000 2.033 38 E HA -0.160 4.190 4.350 -0.000 0.000 0.189 38 E C 2.177 178.821 176.600 0.074 0.000 0.979 38 E CA 1.193 57.630 56.400 0.062 0.000 0.802 38 E CB -0.340 29.491 29.700 0.219 0.000 0.763 38 E HN 0.628 nan 8.360 nan 0.000 0.449 39 N N 1.137 119.930 118.700 0.154 0.000 2.144 39 N HA -0.229 4.511 4.740 -0.000 0.000 0.195 39 N C 1.936 177.554 175.510 0.179 0.000 1.006 39 N CA 1.801 54.973 53.050 0.203 0.000 0.880 39 N CB -0.207 38.441 38.487 0.269 0.000 1.018 39 N HN 0.238 nan 8.380 nan 0.000 0.443 40 I N -1.044 119.595 120.570 0.114 0.000 2.202 40 I HA -0.108 4.062 4.170 -0.000 0.000 0.242 40 I C 2.289 178.438 176.117 0.052 0.000 1.091 40 I CA 1.329 62.678 61.300 0.081 0.000 1.368 40 I CB -0.656 37.377 38.000 0.055 0.000 1.058 40 I HN 0.067 nan 8.210 nan 0.000 0.410 41 R N 0.374 120.889 120.500 0.026 0.000 2.066 41 R HA -0.205 4.135 4.340 -0.000 0.000 0.232 41 R C 2.366 178.720 176.300 0.089 0.000 1.131 41 R CA 1.914 58.011 56.100 -0.006 0.000 0.955 41 R CB -0.689 29.521 30.300 -0.150 0.000 0.851 41 R HN 0.445 nan 8.270 nan 0.000 0.432 42 F N 2.147 122.107 119.950 0.018 0.000 2.011 42 F HA -0.323 4.204 4.527 -0.000 0.000 0.296 42 F C 2.489 178.248 175.800 -0.070 0.000 1.144 42 F CA 2.378 60.352 58.000 -0.042 0.000 1.185 42 F CB -0.944 37.674 39.000 -0.637 0.000 0.961 42 F HN 0.089 nan 8.300 nan 0.000 0.485 43 Q N 0.816 120.445 119.800 -0.285 0.000 2.082 43 Q HA -0.350 3.990 4.340 -0.000 0.000 0.211 43 Q C 2.009 177.804 176.000 -0.342 0.000 1.002 43 Q CA 2.653 58.235 55.803 -0.368 0.000 0.868 43 Q CB -0.833 27.913 28.738 0.013 0.000 0.931 43 Q HN 0.747 nan 8.270 nan 0.000 0.414 44 N N -1.002 117.637 118.700 -0.102 0.000 2.250 44 N HA -0.129 4.611 4.740 -0.000 0.000 0.181 44 N C 1.712 177.189 175.510 -0.054 0.000 1.017 44 N CA 1.088 54.151 53.050 0.020 0.000 0.866 44 N CB -0.335 38.179 38.487 0.044 0.000 0.985 44 N HN 0.378 nan 8.380 nan 0.000 0.429 45 L N 0.149 121.315 121.223 -0.095 0.000 2.083 45 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 45 L C 1.820 178.608 176.870 -0.136 0.000 1.083 45 L CA 0.942 55.751 54.840 -0.051 0.000 0.752 45 L CB -0.292 41.797 42.059 0.050 0.000 0.899 45 L HN 0.081 nan 8.230 nan 0.000 0.433 46 V N 0.077 119.775 119.914 -0.360 0.000 2.380 46 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 46 V C 2.110 177.981 176.094 -0.370 0.000 1.063 46 V CA 2.474 64.495 62.300 -0.465 0.000 1.055 46 V CB -1.035 30.287 31.823 -0.836 0.000 0.657 46 V HN 0.657 nan 8.190 nan 0.000 0.455 47 H N -1.195 117.809 119.070 -0.111 0.000 2.525 47 H HA 0.005 4.561 4.556 -0.000 0.000 0.275 47 H C 2.288 177.597 175.328 -0.031 0.000 0.984 47 H CA 1.129 57.139 56.048 -0.064 0.000 1.264 47 H CB -0.039 29.686 29.762 -0.061 0.000 1.432 47 H HN 0.393 nan 8.280 nan 0.000 0.549 48 T N 0.249 114.839 114.554 0.060 0.000 2.698 48 T HA -0.134 4.216 4.350 -0.000 0.000 0.260 48 T C 0.996 175.725 174.700 0.048 0.000 1.044 48 T CA 1.184 63.315 62.100 0.051 0.000 1.149 48 T CB -0.282 68.610 68.868 0.040 0.000 0.864 48 T HN 0.232 nan 8.240 nan 0.000 0.419 49 N N 1.204 119.931 118.700 0.044 0.000 2.405 49 N HA 0.158 4.898 4.740 -0.000 0.000 0.299 49 N C 0.801 176.347 175.510 0.060 0.000 1.075 49 N CA -0.674 52.418 53.050 0.069 0.000 0.884 49 N CB 1.440 39.989 38.487 0.102 0.000 1.194 49 N HN 0.398 nan 8.380 nan 0.000 0.491 50 Q N 2.774 122.623 119.800 0.081 0.000 2.204 50 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 50 Q C 1.346 177.390 176.000 0.072 0.000 0.946 50 Q CA 0.532 56.369 55.803 0.057 0.000 0.859 50 Q CB -0.440 28.332 28.738 0.056 0.000 0.946 50 Q HN 0.658 nan 8.270 nan 0.000 0.474 51 F N 2.368 122.305 119.950 -0.022 0.000 2.192 51 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 51 F C 2.143 177.913 175.800 -0.050 0.000 1.079 51 F CA 1.420 59.395 58.000 -0.041 0.000 1.303 51 F CB -0.203 38.762 39.000 -0.058 0.000 1.024 51 F HN 0.196 nan 8.300 nan 0.000 0.494 52 A N 0.137 123.025 122.820 0.113 0.000 1.858 52 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 52 A C 2.210 179.736 177.584 -0.096 0.000 1.190 52 A CA 1.604 53.648 52.037 0.013 0.000 0.617 52 A CB -0.932 18.105 19.000 0.061 0.000 0.827 52 A HN 0.467 nan 8.150 nan 0.000 0.443 53 Q N -0.426 119.320 119.800 -0.090 0.000 2.077 53 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 53 Q C 2.217 178.117 176.000 -0.166 0.000 0.989 53 Q CA 1.757 57.491 55.803 -0.115 0.000 0.853 53 Q CB -1.116 27.573 28.738 -0.082 0.000 0.907 53 Q HN 0.663 nan 8.270 nan 0.000 0.418 54 G N 0.896 109.560 108.800 -0.227 0.000 2.719 54 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 54 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 54 G C 1.513 176.158 174.900 -0.424 0.000 1.234 54 G CA 2.554 47.434 45.100 -0.368 0.000 0.788 54 G HN 0.435 nan 8.290 nan 0.000 0.619 55 V N -0.358 119.305 119.914 -0.418 0.000 2.490 55 V HA -0.035 4.085 4.120 -0.000 0.000 0.250 55 V C 2.425 178.486 176.094 -0.055 0.000 1.061 55 V CA 1.900 64.094 62.300 -0.178 0.000 1.064 55 V CB -0.501 31.265 31.823 -0.096 0.000 0.670 55 V HN 0.348 nan 8.190 nan 0.000 0.461 56 L N 1.720 122.898 121.223 -0.075 0.000 2.027 56 L HA 0.052 4.392 4.340 -0.000 0.000 0.206 56 L C 2.500 179.334 176.870 -0.059 0.000 1.074 56 L CA 2.671 57.511 54.840 -0.000 0.000 0.745 56 L CB -1.645 40.432 42.059 0.029 0.000 0.898 56 L HN 0.427 nan 8.230 nan 0.000 0.433 57 G N -0.374 108.349 108.800 -0.129 0.000 2.459 57 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 57 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 57 G C 1.381 176.144 174.900 -0.227 0.000 1.183 57 G CA 0.767 45.773 45.100 -0.156 0.000 0.776 57 G HN 0.588 nan 8.290 nan 0.000 0.552 58 Q N 0.676 120.244 119.800 -0.386 0.000 2.061 58 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 58 Q C 2.992 178.655 176.000 -0.561 0.000 0.984 58 Q CA 1.900 57.307 55.803 -0.661 0.000 0.846 58 Q CB -0.398 27.617 28.738 -1.206 0.000 0.902 58 Q HN 0.642 nan 8.270 nan 0.000 0.421 59 S N 0.788 116.328 115.700 -0.266 0.000 2.353 59 S HA -0.289 4.181 4.470 -0.000 0.000 0.222 59 S C 1.987 176.554 174.600 -0.055 0.000 1.035 59 S CA 1.478 59.682 58.200 0.006 0.000 1.025 59 S CB -0.386 62.882 63.200 0.114 0.000 0.902 59 S HN 0.328 nan 8.310 nan 0.000 0.440 60 Q N -0.129 119.637 119.800 -0.058 0.000 2.135 60 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 60 Q C 2.251 178.228 176.000 -0.039 0.000 0.981 60 Q CA 1.931 57.710 55.803 -0.040 0.000 0.856 60 Q CB -0.245 28.479 28.738 -0.023 0.000 0.902 60 Q HN 0.816 nan 8.270 nan 0.000 0.425 61 H N -0.178 118.791 119.070 -0.168 0.000 2.268 61 H HA -0.011 4.545 4.556 -0.000 0.000 0.313 61 H C 2.068 177.315 175.328 -0.135 0.000 1.056 61 H CA 1.106 57.055 56.048 -0.165 0.000 1.369 61 H CB -0.157 29.480 29.762 -0.209 0.000 1.422 61 H HN 0.156 nan 8.280 nan 0.000 0.520 62 L N 0.485 121.588 121.223 -0.201 0.000 2.021 62 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 62 L C 3.099 179.952 176.870 -0.029 0.000 1.074 62 L CA 1.496 56.247 54.840 -0.148 0.000 0.760 62 L CB -0.668 41.241 42.059 -0.250 0.000 0.889 62 L HN 0.378 nan 8.230 nan 0.000 0.433 63 C N -0.740 118.543 119.300 -0.029 0.000 2.443 63 C HA -0.094 4.366 4.460 -0.000 0.000 0.290 63 C C 2.201 177.189 174.990 -0.003 0.000 1.476 63 C CA 1.306 60.337 59.018 0.022 0.000 1.772 63 C CB -1.595 26.157 27.740 0.020 0.000 1.714 63 C HN 0.748 nan 8.230 nan 0.000 0.562 64 T N -4.436 110.090 114.554 -0.047 0.000 3.212 64 T HA 0.179 4.529 4.350 -0.000 0.000 0.157 64 T C 1.418 176.072 174.700 -0.077 0.000 0.908 64 T CA 0.589 62.654 62.100 -0.059 0.000 0.954 64 T CB -0.324 68.483 68.868 -0.102 0.000 1.709 64 T HN -0.097 nan 8.240 nan 0.000 0.335 65 V N 0.817 120.591 119.914 -0.234 0.000 1.162 65 V HA -0.363 3.757 4.120 -0.000 0.000 0.122 65 V C 1.815 177.704 176.094 -0.343 0.000 2.062 65 V CA 2.667 64.730 62.300 -0.395 0.000 2.986 65 V CB -1.468 29.922 31.823 -0.721 0.000 1.062 65 V HN 0.730 nan 8.190 nan 0.000 0.796 66 Y N 0.198 120.466 120.300 -0.054 0.000 2.462 66 Y HA 0.232 4.782 4.550 -0.000 0.000 0.293 66 Y C 0.799 176.766 175.900 0.111 0.000 1.195 66 Y CA 0.451 58.611 58.100 0.099 0.000 1.276 66 Y CB -0.034 38.487 38.460 0.100 0.000 1.082 66 Y HN 0.478 nan 8.280 nan 0.000 0.514 67 D N -0.134 120.346 120.400 0.134 0.000 2.930 67 D HA 0.136 4.776 4.640 -0.000 0.000 0.304 67 D C -0.652 175.681 176.300 0.055 0.000 1.298 67 D CA -0.132 54.013 54.000 0.241 0.000 0.949 67 D CB -0.047 40.804 40.800 0.085 0.000 1.013 67 D HN -0.004 nan 8.370 nan 0.000 0.510 68 N N 1.117 119.841 118.700 0.039 0.000 2.626 68 N HA 0.180 4.920 4.740 -0.000 0.000 0.242 68 N C -1.941 173.684 175.510 0.191 0.000 1.005 68 N CA -1.773 51.158 53.050 -0.198 0.000 0.905 68 N CB 1.896 39.825 38.487 -0.930 0.000 1.128 68 N HN 0.009 nan 8.380 nan 0.000 0.512 69 P HA -0.112 nan 4.420 nan 0.000 0.222 69 P C 1.167 178.555 177.300 0.147 0.000 1.147 69 P CA 0.928 64.120 63.100 0.153 0.000 0.790 69 P CB 0.387 32.067 31.700 -0.033 0.000 0.780 70 S N -0.763 114.974 115.700 0.061 0.000 2.434 70 S HA -0.281 4.189 4.470 -0.000 0.000 0.240 70 S C 1.651 176.376 174.600 0.210 0.000 1.052 70 S CA 1.448 59.694 58.200 0.077 0.000 1.198 70 S CB -2.022 61.167 63.200 -0.018 0.000 1.124 70 S HN 0.104 nan 8.310 nan 0.000 0.426 71 W N 2.559 123.867 121.300 0.012 0.000 2.315 71 W HA -0.079 4.581 4.660 0.000 0.000 0.323 71 W C 2.816 179.302 176.519 -0.055 0.000 1.233 71 W CA 0.996 58.307 57.345 -0.056 0.000 1.267 71 W CB -1.837 27.530 29.460 -0.155 0.000 1.160 71 W HN 0.530 nan 8.180 nan 0.000 0.474 72 H N -0.647 118.567 119.070 0.240 0.000 2.362 72 H HA -0.183 4.373 4.556 -0.000 0.000 0.294 72 H C 2.312 177.673 175.328 0.055 0.000 1.113 72 H CA 2.199 58.317 56.048 0.115 0.000 1.253 72 H CB -0.849 28.948 29.762 0.059 0.000 1.363 72 H HN 0.090 nan 8.280 nan 0.000 0.494 73 S N 0.451 116.258 115.700 0.179 0.000 2.344 73 S HA -0.113 4.357 4.470 -0.000 0.000 0.217 73 S C 2.348 176.994 174.600 0.076 0.000 1.033 73 S CA 1.074 59.329 58.200 0.093 0.000 1.017 73 S CB -0.119 63.127 63.200 0.077 0.000 0.941 73 S HN 0.225 nan 8.310 nan 0.000 0.430 74 I N 1.816 122.445 120.570 0.097 0.000 2.121 74 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 74 I C 2.569 178.723 176.117 0.062 0.000 1.047 74 I CA 1.535 62.883 61.300 0.079 0.000 1.308 74 I CB -2.141 35.909 38.000 0.084 0.000 1.015 74 I HN 0.300 nan 8.210 nan 0.000 0.410 75 V N 1.369 121.311 119.914 0.047 0.000 2.287 75 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 75 V C 2.576 178.685 176.094 0.026 0.000 1.053 75 V CA 1.653 63.968 62.300 0.025 0.000 1.027 75 V CB -0.448 31.368 31.823 -0.012 0.000 0.646 75 V HN 0.309 nan 8.190 nan 0.000 0.447 76 L N 0.231 121.457 121.223 0.005 0.000 2.127 76 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 76 L C 2.745 179.619 176.870 0.007 0.000 1.089 76 L CA 2.081 56.897 54.840 -0.039 0.000 0.757 76 L CB -1.612 40.396 42.059 -0.085 0.000 0.899 76 L HN 0.488 nan 8.230 nan 0.000 0.434 77 E N -0.782 119.438 120.200 0.033 0.000 2.028 77 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 77 E C 2.183 178.829 176.600 0.077 0.000 0.984 77 E CA 1.793 58.222 56.400 0.049 0.000 0.800 77 E CB -0.651 29.080 29.700 0.052 0.000 0.758 77 E HN 0.556 nan 8.360 nan 0.000 0.448 78 T N -0.827 113.787 114.554 0.101 0.000 2.942 78 T HA 0.044 4.394 4.350 -0.000 0.000 0.265 78 T C 1.325 176.159 174.700 0.224 0.000 1.062 78 T CA 0.067 62.263 62.100 0.160 0.000 1.139 78 T CB -0.304 68.678 68.868 0.190 0.000 0.883 78 T HN -0.077 nan 8.240 nan 0.000 0.468 79 L N 1.928 123.249 121.223 0.163 0.000 2.473 79 L HA 0.274 4.614 4.340 -0.000 0.000 0.268 79 L C 0.392 177.338 176.870 0.127 0.000 1.215 79 L CA -0.302 54.639 54.840 0.167 0.000 0.823 79 L CB 0.187 42.273 42.059 0.046 0.000 1.099 79 L HN 0.225 nan 8.230 nan 0.000 0.483 80 D N 1.487 121.929 120.400 0.069 0.000 2.485 80 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 80 D C 0.639 176.874 176.300 -0.107 0.000 1.112 80 D CA -0.265 53.746 54.000 0.019 0.000 0.911 80 D CB 0.766 41.638 40.800 0.119 0.000 1.019 80 D HN 0.287 nan 8.370 nan 0.000 0.516 81 L N 2.388 123.617 121.223 0.010 0.000 2.109 81 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 81 L C 1.965 178.937 176.870 0.171 0.000 1.086 81 L CA 0.724 55.626 54.840 0.103 0.000 0.760 81 L CB -0.372 41.816 42.059 0.215 0.000 0.910 81 L HN 0.303 nan 8.230 nan 0.000 0.437 82 D N 0.356 120.829 120.400 0.122 0.000 2.127 82 D HA -0.267 4.373 4.640 -0.000 0.000 0.190 82 D C 2.081 178.440 176.300 0.098 0.000 1.000 82 D CA 1.660 55.729 54.000 0.115 0.000 0.839 82 D CB -0.056 40.792 40.800 0.081 0.000 0.955 82 D HN 0.161 nan 8.370 nan 0.000 0.446 83 L N 0.237 121.490 121.223 0.050 0.000 2.046 83 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 83 L C 2.113 178.974 176.870 -0.015 0.000 1.077 83 L CA 1.479 56.340 54.840 0.035 0.000 0.747 83 L CB -0.612 41.480 42.059 0.056 0.000 0.896 83 L HN 0.249 nan 8.230 nan 0.000 0.432 84 I N -1.366 119.120 120.570 -0.140 0.000 2.099 84 I HA -0.378 3.792 4.170 -0.000 0.000 0.239 84 I C 2.334 178.365 176.117 -0.144 0.000 1.066 84 I CA 1.988 63.144 61.300 -0.239 0.000 1.324 84 I CB -0.536 37.201 38.000 -0.439 0.000 1.037 84 I HN 0.242 nan 8.210 nan 0.000 0.401 85 Y N 0.700 121.013 120.300 0.022 0.000 2.224 85 Y HA -0.280 4.270 4.550 -0.000 0.000 0.289 85 Y C 2.638 178.580 175.900 0.070 0.000 1.146 85 Y CA 1.529 59.671 58.100 0.070 0.000 1.182 85 Y CB -0.316 38.202 38.460 0.097 0.000 0.983 85 Y HN 0.089 nan 8.280 nan 0.000 0.524 86 K N 0.450 120.970 120.400 0.200 0.000 2.059 86 K HA -0.268 4.052 4.320 -0.000 0.000 0.212 86 K C 1.656 178.327 176.600 0.118 0.000 1.050 86 K CA 2.082 58.452 56.287 0.138 0.000 0.927 86 K CB -0.127 32.435 32.500 0.103 0.000 0.714 86 K HN 0.276 nan 8.250 nan 0.000 0.447 87 N N 0.038 118.790 118.700 0.087 0.000 2.171 87 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 87 N C 1.866 177.422 175.510 0.077 0.000 1.021 87 N CA 1.353 54.446 53.050 0.072 0.000 0.854 87 N CB -0.225 38.291 38.487 0.048 0.000 0.994 87 N HN 0.038 nan 8.380 nan 0.000 0.426 88 V N 2.101 122.041 119.914 0.045 0.000 2.343 88 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 88 V C 1.765 177.923 176.094 0.106 0.000 1.051 88 V CA 1.642 63.941 62.300 -0.002 0.000 1.036 88 V CB -0.503 31.213 31.823 -0.178 0.000 0.654 88 V HN 0.170 nan 8.190 nan 0.000 0.451 89 D N 0.005 120.528 120.400 0.204 0.000 2.117 89 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 89 D C 2.160 178.596 176.300 0.227 0.000 0.987 89 D CA 1.411 55.575 54.000 0.273 0.000 0.829 89 D CB -0.246 40.697 40.800 0.239 0.000 0.961 89 D HN 0.423 nan 8.370 nan 0.000 0.460 90 K N 0.605 121.104 120.400 0.165 0.000 2.059 90 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 90 K C 1.875 178.564 176.600 0.149 0.000 1.050 90 K CA 1.522 57.888 56.287 0.133 0.000 0.927 90 K CB 0.055 32.617 32.500 0.103 0.000 0.714 90 K HN -0.097 nan 8.250 nan 0.000 0.447 91 E N -0.613 119.699 120.200 0.186 0.000 2.230 91 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 91 E C 1.510 178.324 176.600 0.356 0.000 0.987 91 E CA 0.488 57.037 56.400 0.248 0.000 0.841 91 E CB -0.098 29.748 29.700 0.244 0.000 0.783 91 E HN 0.347 nan 8.360 nan 0.000 0.481 92 F N 0.346 120.337 119.950 0.068 0.000 2.113 92 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 92 F C 2.060 177.831 175.800 -0.049 0.000 1.103 92 F CA 1.366 59.243 58.000 -0.204 0.000 1.248 92 F CB -0.190 38.723 39.000 -0.144 0.000 0.999 92 F HN 0.092 nan 8.300 nan 0.000 0.475 93 A N 0.354 123.229 122.820 0.093 0.000 1.978 93 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 93 A C 2.184 179.750 177.584 -0.031 0.000 1.170 93 A CA 1.640 53.684 52.037 0.011 0.000 0.636 93 A CB -0.717 18.338 19.000 0.091 0.000 0.810 93 A HN 0.423 nan 8.150 nan 0.000 0.448 94 K N -0.841 119.572 120.400 0.022 0.000 1.990 94 K HA -0.255 4.065 4.320 -0.000 0.000 0.225 94 K C 1.857 178.448 176.600 -0.015 0.000 1.053 94 K CA 2.169 58.471 56.287 0.025 0.000 0.982 94 K CB -0.219 32.323 32.500 0.071 0.000 0.734 94 K HN 0.626 nan 8.250 nan 0.000 0.448 95 D N -2.170 118.222 120.400 -0.013 0.000 2.943 95 D HA 0.047 4.687 4.640 -0.000 0.000 0.282 95 D C -0.195 176.000 176.300 -0.175 0.000 1.148 95 D CA 1.223 55.190 54.000 -0.055 0.000 1.006 95 D CB 0.338 41.136 40.800 -0.004 0.000 1.168 95 D HN 0.381 nan 8.370 nan 0.000 0.450 96 G N 1.180 109.835 108.800 -0.241 0.000 2.694 96 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.247 96 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.247 96 G C 0.266 175.089 174.900 -0.129 0.000 0.989 96 G CA 0.776 45.566 45.100 -0.517 0.000 1.252 96 G HN 0.634 nan 8.290 nan 0.000 0.483 97 H N 1.324 120.379 119.070 -0.024 0.000 2.734 97 H HA -0.043 4.513 4.556 -0.000 0.000 0.206 97 H C 2.402 177.774 175.328 0.073 0.000 0.991 97 H CA 4.342 60.413 56.048 0.039 0.000 1.539 97 H CB 0.022 29.783 29.762 -0.002 0.000 2.056 97 H HN 1.094 nan 8.280 nan 0.000 1.035 98 A N 0.109 123.162 122.820 0.388 0.000 3.272 98 A HA 0.151 4.471 4.320 -0.000 0.000 0.201 98 A C 0.729 178.444 177.584 0.217 0.000 2.039 98 A CA 0.173 52.390 52.037 0.300 0.000 0.955 98 A CB -0.496 18.814 19.000 0.517 0.000 1.292 98 A HN 0.584 nan 8.150 nan 0.000 0.453 99 E N 0.414 120.771 120.200 0.262 0.000 2.349 99 E HA 0.356 4.706 4.350 -0.000 0.000 0.262 99 E C 0.155 176.873 176.600 0.196 0.000 1.088 99 E CA 0.102 56.604 56.400 0.170 0.000 0.899 99 E CB 1.002 30.774 29.700 0.121 0.000 1.044 99 E HN 0.497 nan 8.360 nan 0.000 0.420 100 G N 3.150 112.032 108.800 0.135 0.000 2.369 100 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.287 100 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.287 100 G C 0.213 175.227 174.900 0.189 0.000 1.009 100 G CA 0.462 45.654 45.100 0.153 0.000 1.393 100 G HN 0.316 nan 8.290 nan 0.000 0.432 101 E N 0.890 121.256 120.200 0.277 0.000 2.368 101 E HA 0.138 4.488 4.350 -0.000 0.000 0.257 101 E C 0.646 177.453 176.600 0.345 0.000 1.022 101 E CA -0.783 55.797 56.400 0.300 0.000 0.886 101 E CB 0.501 30.430 29.700 0.382 0.000 1.740 101 E HN 0.359 nan 8.360 nan 0.000 0.456 102 N N 0.342 119.269 118.700 0.378 0.000 2.521 102 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 102 N C 1.559 177.305 175.510 0.394 0.000 1.146 102 N CA -0.049 53.209 53.050 0.345 0.000 0.893 102 N CB 0.062 38.733 38.487 0.307 0.000 0.975 102 N HN 0.228 nan 8.380 nan 0.000 0.451 103 I N 0.832 121.670 120.570 0.446 0.000 2.479 103 I HA -0.336 3.834 4.170 -0.000 0.000 0.258 103 I C 1.716 177.960 176.117 0.211 0.000 1.165 103 I CA 1.215 62.589 61.300 0.123 0.000 1.422 103 I CB -0.366 37.568 38.000 -0.110 0.000 1.087 103 I HN 0.240 nan 8.210 nan 0.000 0.441 104 Y N 0.514 120.853 120.300 0.065 0.000 2.128 104 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 104 Y C 2.864 178.755 175.900 -0.016 0.000 1.154 104 Y CA 2.487 60.443 58.100 -0.240 0.000 1.149 104 Y CB -0.701 37.369 38.460 -0.649 0.000 0.976 104 Y HN 0.302 nan 8.280 nan 0.000 0.505 105 T N -0.899 113.808 114.554 0.256 0.000 2.881 105 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 105 T C 1.456 176.237 174.700 0.135 0.000 1.068 105 T CA 1.889 64.117 62.100 0.213 0.000 1.131 105 T CB -0.480 68.556 68.868 0.281 0.000 0.871 105 T HN 0.410 nan 8.240 nan 0.000 0.479 106 D N 0.302 120.834 120.400 0.220 0.000 2.087 106 D HA -0.076 4.564 4.640 -0.000 0.000 0.192 106 D C 1.818 178.093 176.300 -0.041 0.000 0.993 106 D CA 1.535 55.630 54.000 0.159 0.000 0.828 106 D CB -0.798 40.035 40.800 0.054 0.000 0.968 106 D HN 0.620 nan 8.370 nan 0.000 0.448 107 Y N 0.398 120.539 120.300 -0.265 0.000 2.241 107 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 107 Y C 2.309 178.011 175.900 -0.329 0.000 1.166 107 Y CA 0.006 57.926 58.100 -0.299 0.000 1.203 107 Y CB -0.200 38.102 38.460 -0.264 0.000 0.977 107 Y HN -0.016 nan 8.280 nan 0.000 0.529 108 L N -0.282 120.813 121.223 -0.213 0.000 1.955 108 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 108 L C 2.225 178.929 176.870 -0.276 0.000 1.072 108 L CA 1.636 56.301 54.840 -0.292 0.000 0.755 108 L CB -1.026 40.888 42.059 -0.242 0.000 0.888 108 L HN 0.006 nan 8.230 nan 0.000 0.432 109 V N 0.027 119.800 119.914 -0.235 0.000 2.231 109 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 109 V C 2.617 178.710 176.094 -0.001 0.000 1.054 109 V CA 2.360 64.555 62.300 -0.174 0.000 1.015 109 V CB -0.931 30.790 31.823 -0.169 0.000 0.638 109 V HN 0.481 nan 8.190 nan 0.000 0.444 110 K N -0.592 119.792 120.400 -0.027 0.000 2.071 110 K HA -0.306 4.014 4.320 -0.000 0.000 0.217 110 K C 2.322 178.902 176.600 -0.033 0.000 1.054 110 K CA 2.126 58.364 56.287 -0.081 0.000 0.937 110 K CB -0.313 31.963 32.500 -0.374 0.000 0.719 110 K HN 0.438 nan 8.250 nan 0.000 0.454 111 E N 0.634 120.786 120.200 -0.079 0.000 2.028 111 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 111 E C 2.091 178.714 176.600 0.039 0.000 0.988 111 E CA 0.679 57.058 56.400 -0.035 0.000 0.799 111 E CB -0.113 29.533 29.700 -0.091 0.000 0.755 111 E HN 0.133 nan 8.360 nan 0.000 0.447 112 L N 1.129 122.321 121.223 -0.051 0.000 2.064 112 L HA -0.272 4.068 4.340 -0.000 0.000 0.216 112 L C 2.560 179.654 176.870 0.372 0.000 1.077 112 L CA 1.305 56.167 54.840 0.036 0.000 0.766 112 L CB -1.373 40.541 42.059 -0.241 0.000 0.890 112 L HN 0.248 nan 8.230 nan 0.000 0.435 113 L N 0.101 121.518 121.223 0.323 0.000 1.971 113 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 113 L C 2.913 179.929 176.870 0.243 0.000 1.072 113 L CA 2.432 57.419 54.840 0.245 0.000 0.758 113 L CB -1.171 40.975 42.059 0.145 0.000 0.889 113 L HN 0.459 nan 8.230 nan 0.000 0.433 114 R N -1.426 119.191 120.500 0.195 0.000 2.081 114 R HA -0.257 4.083 4.340 -0.000 0.000 0.235 114 R C 2.353 178.804 176.300 0.251 0.000 1.131 114 R CA 1.882 58.094 56.100 0.187 0.000 0.960 114 R CB -1.505 28.872 30.300 0.129 0.000 0.856 114 R HN 0.319 nan 8.270 nan 0.000 0.436 115 Y N 0.609 121.017 120.300 0.179 0.000 2.165 115 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 115 Y C 1.879 177.979 175.900 0.333 0.000 1.155 115 Y CA 1.602 59.826 58.100 0.206 0.000 1.164 115 Y CB -0.416 38.129 38.460 0.142 0.000 0.978 115 Y HN 0.120 nan 8.280 nan 0.000 0.513 116 F N 0.765 120.814 119.950 0.165 0.000 2.146 116 F HA -0.070 4.457 4.527 0.000 0.000 0.298 116 F C 2.402 178.300 175.800 0.162 0.000 1.096 116 F CA 1.990 60.074 58.000 0.140 0.000 1.275 116 F CB -0.486 38.677 39.000 0.270 0.000 1.008 116 F HN 0.017 nan 8.300 nan 0.000 0.480 117 K N -0.058 120.520 120.400 0.297 0.000 1.992 117 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 117 K C 1.246 177.938 176.600 0.154 0.000 1.036 117 K CA 1.087 57.543 56.287 0.282 0.000 0.946 117 K CB -0.334 32.343 32.500 0.294 0.000 0.742 117 K HN 0.056 nan 8.250 nan 0.000 0.442 118 Q N 0.632 120.502 119.800 0.117 0.000 2.380 118 Q HA 0.003 4.343 4.340 -0.000 0.000 0.254 118 Q C -0.683 175.333 176.000 0.027 0.000 0.927 118 Q CA 0.432 56.278 55.803 0.072 0.000 0.950 118 Q CB 0.573 29.355 28.738 0.074 0.000 1.206 118 Q HN 0.337 nan 8.270 nan 0.000 0.414 119 D N -2.925 117.454 120.400 -0.034 0.000 1.874 119 D HA -0.061 4.579 4.640 -0.000 0.000 0.411 119 D C 0.203 176.363 176.300 -0.232 0.000 1.282 119 D CA -0.010 53.912 54.000 -0.130 0.000 1.161 119 D CB -0.596 40.090 40.800 -0.190 0.000 2.504 119 D HN 0.221 nan 8.370 nan 0.000 0.334 120 F N 0.875 120.525 119.950 -0.500 0.000 2.188 120 F HA 0.372 4.899 4.527 0.000 0.000 0.289 120 F C 0.410 176.014 175.800 -0.326 0.000 1.082 120 F CA 0.640 58.360 58.000 -0.467 0.000 1.282 120 F CB 0.398 39.089 39.000 -0.515 0.000 1.060 120 F HN -0.135 nan 8.300 nan 0.000 0.493 121 F N 1.170 120.728 119.950 -0.654 0.000 2.425 121 F HA 0.344 4.871 4.527 0.000 0.000 0.331 121 F C -0.357 175.228 175.800 -0.358 0.000 1.085 121 F CA -1.087 56.417 58.000 -0.827 0.000 1.028 121 F CB 0.919 38.838 39.000 -1.801 0.000 1.177 121 F HN -0.187 nan 8.300 nan 0.000 0.487 122 K N 4.634 124.769 120.400 -0.442 0.000 2.259 122 K HA 0.240 4.560 4.320 -0.000 0.000 0.252 122 K C -1.444 175.343 176.600 0.312 0.000 0.936 122 K CA -0.643 55.651 56.287 0.011 0.000 0.810 122 K CB 1.235 33.655 32.500 -0.134 0.000 1.143 122 K HN 0.618 nan 8.250 nan 0.000 0.427 123 W N 5.018 126.465 121.300 0.244 0.000 2.272 123 W HA 0.395 5.055 4.660 -0.000 0.000 0.318 123 W C -1.137 175.327 176.519 -0.092 0.000 1.255 123 W CA -1.104 56.268 57.345 0.046 0.000 1.200 123 W CB 1.382 30.675 29.460 -0.278 0.000 1.170 123 W HN 0.682 nan 8.180 nan 0.000 0.549 124 C N 8.071 127.038 119.300 -0.555 0.000 2.294 124 C HA 0.226 4.686 4.460 -0.000 0.000 0.319 124 C C 0.935 175.643 174.990 -0.470 0.000 1.164 124 C CA -0.447 58.259 59.018 -0.521 0.000 1.497 124 C CB -0.822 26.439 27.740 -0.797 0.000 2.061 124 C HN 0.876 nan 8.230 nan 0.000 0.438 125 N N 3.141 121.792 118.700 -0.082 0.000 2.255 125 N HA 0.159 4.899 4.740 -0.000 0.000 0.192 125 N C 0.085 175.502 175.510 -0.155 0.000 1.049 125 N CA 1.059 54.126 53.050 0.027 0.000 0.886 125 N CB 0.247 38.823 38.487 0.148 0.000 1.064 125 N HN 0.675 nan 8.380 nan 0.000 0.457 126 K N 0.827 121.093 120.400 -0.222 0.000 2.164 126 K HA 0.378 4.698 4.320 -0.000 0.000 0.258 126 K C -2.520 173.743 176.600 -0.561 0.000 0.951 126 K CA -2.045 53.950 56.287 -0.486 0.000 0.844 126 K CB 1.804 34.156 32.500 -0.247 0.000 1.099 126 K HN 0.193 nan 8.250 nan 0.000 0.435 127 P HA -0.006 nan 4.420 nan 0.000 0.269 127 P C -0.816 176.293 177.300 -0.317 0.000 1.215 127 P CA -0.141 62.636 63.100 -0.538 0.000 0.780 127 P CB 0.503 31.929 31.700 -0.456 0.000 0.898 128 D N 0.455 120.723 120.400 -0.220 0.000 2.382 128 D HA 0.013 4.653 4.640 -0.000 0.000 0.240 128 D C 0.111 176.357 176.300 -0.092 0.000 1.146 128 D CA -0.032 53.890 54.000 -0.130 0.000 0.897 128 D CB 0.219 40.956 40.800 -0.104 0.000 1.197 128 D HN 0.323 nan 8.370 nan 0.000 0.432 129 C N 3.464 122.738 119.300 -0.044 0.000 2.629 129 C HA 0.070 4.530 4.460 -0.000 0.000 0.410 129 C C 1.688 176.684 174.990 0.010 0.000 1.339 129 C CA -0.620 58.398 59.018 0.000 0.000 1.810 129 C CB -1.458 26.301 27.740 0.032 0.000 2.549 129 C HN 0.624 nan 8.230 nan 0.000 0.589 130 N N 4.142 122.855 118.700 0.021 0.000 2.048 130 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 130 N C 1.893 177.435 175.510 0.053 0.000 1.061 130 N CA 1.980 55.041 53.050 0.020 0.000 0.849 130 N CB -0.888 37.607 38.487 0.013 0.000 1.044 130 N HN 0.876 nan 8.380 nan 0.000 0.429 131 H N 0.654 119.720 119.070 -0.008 0.000 2.330 131 H HA -0.153 4.403 4.556 -0.000 0.000 0.290 131 H C 0.620 175.943 175.328 -0.008 0.000 1.111 131 H CA 1.585 57.630 56.048 -0.005 0.000 1.226 131 H CB -0.840 28.922 29.762 0.001 0.000 1.355 131 H HN 0.316 nan 8.280 nan 0.000 0.485 132 C N 0.363 119.824 119.300 0.268 0.000 2.946 132 C HA 0.322 4.782 4.460 -0.000 0.000 0.257 132 C C 1.929 176.935 174.990 0.027 0.000 1.644 132 C CA 0.028 59.151 59.018 0.175 0.000 1.918 132 C CB -0.611 27.198 27.740 0.114 0.000 2.002 132 C HN 0.721 nan 8.230 nan 0.000 0.635 133 G N -0.578 108.232 108.800 0.017 0.000 2.712 133 G HA2 0.165 4.125 3.960 -0.000 0.000 0.258 133 G HA3 0.165 4.125 3.960 -0.000 0.000 0.258 133 G C 0.492 175.379 174.900 -0.021 0.000 1.241 133 G CA 0.029 45.122 45.100 -0.012 0.000 0.923 133 G HN 0.816 nan 8.290 nan 0.000 0.548 134 Q N -0.498 119.284 119.800 -0.031 0.000 1.984 134 Q HA -0.076 4.264 4.340 -0.000 0.000 0.196 134 Q C 0.911 176.886 176.000 -0.042 0.000 0.975 134 Q CA 0.754 56.533 55.803 -0.040 0.000 0.827 134 Q CB -0.215 28.498 28.738 -0.042 0.000 0.894 134 Q HN 0.547 nan 8.270 nan 0.000 0.438 135 N N 0.957 119.635 118.700 -0.036 0.000 2.895 135 N HA -0.002 4.738 4.740 -0.000 0.000 0.277 135 N C -1.132 174.358 175.510 -0.033 0.000 1.185 135 N CA 0.231 53.259 53.050 -0.038 0.000 1.106 135 N CB 0.152 38.620 38.487 -0.033 0.000 1.422 135 N HN 0.091 nan 8.380 nan 0.000 0.521 136 T N -0.149 114.382 114.554 -0.038 0.000 3.633 136 T HA 0.220 4.570 4.350 -0.000 0.000 0.278 136 T C 0.903 175.580 174.700 -0.038 0.000 0.991 136 T CA -0.343 61.740 62.100 -0.028 0.000 1.036 136 T CB -0.344 68.515 68.868 -0.015 0.000 1.148 136 T HN 0.239 nan 8.240 nan 0.000 0.501 137 S N 1.349 117.020 115.700 -0.049 0.000 2.344 137 S HA -0.098 4.372 4.470 -0.000 0.000 0.217 137 S C 1.816 176.400 174.600 -0.028 0.000 1.033 137 S CA 1.868 60.032 58.200 -0.061 0.000 1.017 137 S CB -0.328 62.833 63.200 -0.065 0.000 0.941 137 S HN 0.847 nan 8.310 nan 0.000 0.430 138 E N 3.063 123.252 120.200 -0.018 0.000 2.240 138 E HA -0.257 4.093 4.350 -0.000 0.000 0.236 138 E C 0.588 177.196 176.600 0.013 0.000 1.085 138 E CA 2.050 58.448 56.400 -0.003 0.000 0.979 138 E CB -0.724 28.972 29.700 -0.007 0.000 0.845 138 E HN 0.695 nan 8.360 nan 0.000 0.483 142 P HA 0.081 nan 4.420 nan 0.000 0.257 142 P C 0.602 177.722 177.300 -0.300 0.000 1.189 142 P CA -0.375 62.416 63.100 -0.514 0.000 0.780 142 P CB 0.532 32.026 31.700 -0.343 0.000 0.772 143 L N 2.366 123.413 121.223 -0.293 0.000 2.179 143 L HA 0.178 4.518 4.340 -0.000 0.000 0.208 143 L C 1.533 178.320 176.870 -0.139 0.000 1.096 143 L CA 1.928 56.673 54.840 -0.158 0.000 0.779 143 L CB -1.374 40.622 42.059 -0.105 0.000 0.922 143 L HN 0.645 nan 8.230 nan 0.000 0.443 144 G N -1.666 107.026 108.800 -0.179 0.000 2.368 144 G HA2 0.248 4.208 3.960 -0.000 0.000 0.269 144 G HA3 0.248 4.208 3.960 -0.000 0.000 0.269 144 G C -1.389 173.450 174.900 -0.101 0.000 1.291 144 G CA 0.052 45.083 45.100 -0.114 0.000 0.903 144 G HN 0.200 nan 8.290 nan 0.000 0.483 145 S N -0.898 114.769 115.700 -0.056 0.000 2.588 145 S HA 0.863 5.333 4.470 -0.000 0.000 0.275 145 S C -0.697 173.885 174.600 -0.030 0.000 1.130 145 S CA -0.189 57.988 58.200 -0.038 0.000 0.855 145 S CB 2.245 65.428 63.200 -0.029 0.000 1.116 145 S HN 1.466 nan 8.310 nan 0.000 0.472 146 Q N 0.040 119.824 119.800 -0.028 0.000 2.737 146 Q HA 0.674 5.014 4.340 -0.000 0.000 0.307 146 Q C -0.049 175.937 176.000 -0.022 0.000 0.905 146 Q CA -1.421 54.370 55.803 -0.021 0.000 0.753 146 Q CB 0.282 29.011 28.738 -0.015 0.000 1.463 146 Q HN 0.920 nan 8.270 nan 0.000 0.455 147 G N 0.701 109.493 108.800 -0.013 0.000 2.630 147 G HA2 0.411 4.371 3.960 -0.000 0.000 0.236 147 G HA3 0.411 4.371 3.960 -0.000 0.000 0.236 147 G C -2.425 172.473 174.900 -0.003 0.000 1.248 147 G CA -0.624 44.471 45.100 -0.008 0.000 0.844 147 G HN 0.385 nan 8.290 nan 0.000 0.588 148 P HA 0.086 nan 4.420 nan 0.000 0.278 148 P C 0.947 178.272 177.300 0.041 0.000 1.238 148 P CA -0.681 62.435 63.100 0.027 0.000 0.794 148 P CB 1.000 32.734 31.700 0.058 0.000 0.955 149 N N 2.157 120.890 118.700 0.055 0.000 2.084 149 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 149 N C 1.123 176.667 175.510 0.057 0.000 1.030 149 N CA 2.149 55.231 53.050 0.053 0.000 0.849 149 N CB -0.328 38.195 38.487 0.059 0.000 1.012 149 N HN 0.564 nan 8.380 nan 0.000 0.423 150 G N 0.261 109.109 108.800 0.079 0.000 3.465 150 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.196 150 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.196 150 G C 0.831 175.782 174.900 0.085 0.000 1.170 150 G CA 0.198 45.336 45.100 0.065 0.000 0.887 150 G HN 0.265 nan 8.290 nan 0.000 0.444 151 E N 1.501 121.769 120.200 0.113 0.000 2.347 151 E HA 0.007 4.357 4.350 -0.000 0.000 0.196 151 E C 1.954 178.735 176.600 0.302 0.000 1.008 151 E CA 1.395 57.895 56.400 0.166 0.000 0.852 151 E CB 0.025 29.817 29.700 0.153 0.000 0.783 151 E HN 0.854 nan 8.360 nan 0.000 0.505 152 E N -1.453 118.917 120.200 0.283 0.000 2.624 152 E HA 0.179 4.529 4.350 -0.000 0.000 0.210 152 E C 0.667 177.486 176.600 0.364 0.000 0.997 152 E CA -0.020 56.649 56.400 0.448 0.000 0.999 152 E CB 0.476 30.410 29.700 0.390 0.000 1.040 152 E HN -0.086 nan 8.360 nan 0.000 0.469 153 S N 0.929 116.749 115.700 0.199 0.000 2.502 153 S HA 0.113 4.583 4.470 -0.000 0.000 0.215 153 S C 1.491 176.103 174.600 0.020 0.000 1.009 153 S CA -0.330 57.937 58.200 0.111 0.000 0.908 153 S CB 0.138 63.372 63.200 0.055 0.000 0.801 153 S HN 0.142 nan 8.310 nan 0.000 0.505 154 K N 0.533 120.906 120.400 -0.046 0.000 2.442 154 K HA 0.003 4.323 4.320 -0.000 0.000 0.199 154 K C -0.461 175.646 176.600 -0.822 0.000 1.044 154 K CA 0.955 56.996 56.287 -0.410 0.000 0.941 154 K CB -0.053 32.137 32.500 -0.517 0.000 0.759 154 K HN 0.325 nan 8.250 nan 0.000 0.472 155 F N -0.902 119.005 119.950 -0.072 0.000 2.679 155 F HA 0.258 4.785 4.527 -0.000 0.000 0.341 155 F C 0.413 176.199 175.800 -0.023 0.000 1.095 155 F CA -1.343 56.569 58.000 -0.147 0.000 1.004 155 F CB 0.441 39.154 39.000 -0.478 0.000 1.388 155 F HN -0.268 nan 8.300 nan 0.000 0.505 156 N N 1.247 120.052 118.700 0.175 0.000 2.558 156 N HA 0.290 5.030 4.740 -0.000 0.000 0.233 156 N C -1.867 173.753 175.510 0.183 0.000 1.038 156 N CA 0.258 53.386 53.050 0.131 0.000 0.934 156 N CB 0.809 39.333 38.487 0.061 0.000 1.175 156 N HN 0.636 nan 8.380 nan 0.000 0.512 157 C N 2.402 121.808 119.300 0.176 0.000 2.607 157 C HA 0.610 5.070 4.460 -0.000 0.000 0.350 157 C C 1.331 176.354 174.990 0.055 0.000 1.101 157 C CA -0.472 58.634 59.018 0.147 0.000 1.282 157 C CB 0.542 28.447 27.740 0.274 0.000 1.825 157 C HN 0.742 nan 8.230 nan 0.000 0.460 158 G N 3.115 111.917 108.800 0.003 0.000 2.719 158 G HA2 0.361 4.321 3.960 -0.000 0.000 0.211 158 G HA3 0.361 4.321 3.960 -0.000 0.000 0.211 158 G C 0.379 175.261 174.900 -0.031 0.000 1.140 158 G CA 0.475 45.568 45.100 -0.012 0.000 0.790 158 G HN 0.732 nan 8.290 nan 0.000 0.529 159 T N 0.281 114.796 114.554 -0.066 0.000 2.921 159 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 159 T C -1.121 173.480 174.700 -0.164 0.000 1.013 159 T CA -0.336 61.710 62.100 -0.091 0.000 0.990 159 T CB 2.692 71.513 68.868 -0.078 0.000 1.023 159 T HN -0.065 nan 8.240 nan 0.000 0.447 160 V N 3.021 122.857 119.914 -0.130 0.000 2.448 160 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 160 V C 0.049 176.098 176.094 -0.075 0.000 1.025 160 V CA -0.963 61.243 62.300 -0.156 0.000 0.859 160 V CB 1.655 33.418 31.823 -0.100 0.000 0.988 160 V HN 0.835 nan 8.190 nan 0.000 0.431 161 E N 3.535 123.711 120.200 -0.040 0.000 2.249 161 E HA 0.545 4.895 4.350 -0.000 0.000 0.280 161 E C -0.693 176.046 176.600 0.232 0.000 1.016 161 E CA -0.554 55.920 56.400 0.123 0.000 0.830 161 E CB 2.217 32.129 29.700 0.354 0.000 1.081 161 E HN 0.673 nan 8.360 nan 0.000 0.395 162 I N 0.857 121.471 120.570 0.072 0.000 2.474 162 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 162 I C -1.681 174.395 176.117 -0.069 0.000 1.005 162 I CA -0.511 60.848 61.300 0.098 0.000 1.113 162 I CB 0.806 38.818 38.000 0.020 0.000 1.289 162 I HN 0.317 nan 8.210 nan 0.000 0.436 163 Y N 4.329 124.648 120.300 0.032 0.000 2.477 163 Y HA 0.665 5.215 4.550 -0.000 0.000 0.347 163 Y C -0.446 175.461 175.900 0.011 0.000 0.981 163 Y CA -0.785 57.330 58.100 0.024 0.000 1.033 163 Y CB 1.916 40.392 38.460 0.027 0.000 1.245 163 Y HN 0.547 nan 8.280 nan 0.000 0.455 164 K N 1.893 122.358 120.400 0.108 0.000 2.235 164 K HA 0.502 4.822 4.320 -0.000 0.000 0.266 164 K C -1.242 175.399 176.600 0.069 0.000 0.980 164 K CA -0.473 55.850 56.287 0.060 0.000 0.849 164 K CB 1.017 33.526 32.500 0.014 0.000 1.098 164 K HN 0.759 nan 8.250 nan 0.000 0.445 165 C N 6.075 125.403 119.300 0.046 0.000 2.256 165 C HA 0.372 4.832 4.460 -0.000 0.000 0.333 165 C C 0.637 175.634 174.990 0.012 0.000 1.183 165 C CA -0.698 58.340 59.018 0.034 0.000 1.692 165 C CB -1.248 26.506 27.740 0.023 0.000 2.274 165 C HN 0.862 nan 8.230 nan 0.000 0.509 166 N N 3.028 121.738 118.700 0.017 0.000 2.573 166 N HA -0.024 4.716 4.740 -0.000 0.000 0.187 166 N C 1.673 177.183 175.510 0.001 0.000 1.107 166 N CA 0.844 53.898 53.050 0.007 0.000 0.918 166 N CB -0.026 38.468 38.487 0.011 0.000 0.966 166 N HN 0.746 nan 8.380 nan 0.000 0.448 167 R N -0.832 119.669 120.500 0.002 0.000 2.175 167 R HA 0.122 4.462 4.340 -0.000 0.000 0.202 167 R C 2.000 178.293 176.300 -0.012 0.000 1.018 167 R CA 0.723 56.824 56.100 0.002 0.000 1.029 167 R CB 0.148 30.457 30.300 0.014 0.000 0.959 167 R HN 0.383 nan 8.270 nan 0.000 0.480 168 C N -2.403 116.876 119.300 -0.035 0.000 3.188 168 C HA 0.493 4.953 4.460 -0.000 0.000 0.315 168 C C 1.394 176.306 174.990 -0.130 0.000 1.285 168 C CA 0.062 59.015 59.018 -0.109 0.000 1.729 168 C CB 0.215 27.825 27.740 -0.217 0.000 2.257 168 C HN 0.559 nan 8.230 nan 0.000 0.645 169 G N 1.720 110.475 108.800 -0.076 0.000 2.176 169 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.252 169 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.252 169 G C -0.504 174.354 174.900 -0.069 0.000 1.024 169 G CA 0.470 45.534 45.100 -0.060 0.000 0.755 169 G HN 0.786 nan 8.290 nan 0.000 0.507 170 N N -0.290 118.363 118.700 -0.078 0.000 2.342 170 N HA 0.560 5.300 4.740 -0.000 0.000 0.293 170 N C 0.412 175.921 175.510 -0.002 0.000 1.026 170 N CA -1.107 51.907 53.050 -0.061 0.000 0.857 170 N CB 0.972 39.389 38.487 -0.117 0.000 1.256 170 N HN 0.029 nan 8.380 nan 0.000 0.484 171 I N 2.003 122.582 120.570 0.014 0.000 2.618 171 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 171 I C 0.513 176.668 176.117 0.064 0.000 1.146 171 I CA 0.591 61.918 61.300 0.045 0.000 1.425 171 I CB 0.173 38.195 38.000 0.038 0.000 1.383 171 I HN 0.462 nan 8.210 nan 0.000 0.562 172 T N 7.694 122.307 114.554 0.097 0.000 2.807 172 T HA 0.478 4.828 4.350 -0.000 0.000 0.279 172 T C 0.174 174.958 174.700 0.140 0.000 0.993 172 T CA -0.773 61.383 62.100 0.093 0.000 0.970 172 T CB 1.410 70.314 68.868 0.060 0.000 0.950 172 T HN 0.430 nan 8.240 nan 0.000 0.441 173 R N 1.991 122.558 120.500 0.111 0.000 2.540 173 R HA 0.576 4.916 4.340 -0.000 0.000 0.287 173 R C -1.004 175.392 176.300 0.160 0.000 0.980 173 R CA -0.773 55.405 56.100 0.130 0.000 0.966 173 R CB 1.555 31.895 30.300 0.065 0.000 1.106 173 R HN 0.667 nan 8.270 nan 0.000 0.480 174 F N 4.433 124.375 119.950 -0.012 0.000 2.676 174 F HA 0.406 4.933 4.527 -0.000 0.000 0.371 174 F C -2.564 173.148 175.800 -0.147 0.000 1.141 174 F CA -2.430 55.509 58.000 -0.103 0.000 1.133 174 F CB 1.663 40.585 39.000 -0.130 0.000 1.376 174 F HN 0.326 nan 8.300 nan 0.000 0.491 175 P HA 0.298 nan 4.420 nan 0.000 0.286 175 P C -1.327 175.342 177.300 -1.052 0.000 1.261 175 P CA -0.475 62.186 63.100 -0.732 0.000 0.821 175 P CB 1.303 32.550 31.700 -0.755 0.000 1.013 176 R N 2.570 122.608 120.500 -0.769 0.000 2.247 176 R HA 0.382 4.722 4.340 -0.000 0.000 0.329 176 R C -0.557 175.585 176.300 -0.262 0.000 1.014 176 R CA -0.479 55.279 56.100 -0.569 0.000 0.907 176 R CB 0.231 30.272 30.300 -0.431 0.000 1.146 176 R HN 0.458 nan 8.270 nan 0.000 0.499 177 Y N 1.141 121.392 120.300 -0.082 0.000 2.320 177 Y HA 0.171 4.721 4.550 -0.000 0.000 0.324 177 Y C 1.062 176.967 175.900 0.009 0.000 1.190 177 Y CA -0.958 57.131 58.100 -0.019 0.000 1.215 177 Y CB 1.224 39.674 38.460 -0.016 0.000 1.221 177 Y HN 0.454 nan 8.280 nan 0.000 0.486 178 N N -0.131 118.685 118.700 0.192 0.000 2.322 178 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 178 N C -0.657 174.874 175.510 0.034 0.000 1.088 178 N CA 0.066 53.170 53.050 0.091 0.000 0.885 178 N CB 0.243 38.745 38.487 0.024 0.000 1.013 178 N HN 0.492 nan 8.380 nan 0.000 0.472 179 D N 1.415 121.831 120.400 0.027 0.000 2.342 179 D HA 0.074 4.714 4.640 -0.000 0.000 0.260 179 D C -1.799 174.390 176.300 -0.185 0.000 1.278 179 D CA -1.967 51.976 54.000 -0.094 0.000 0.910 179 D CB 1.102 41.894 40.800 -0.013 0.000 1.079 179 D HN 0.064 nan 8.370 nan 0.000 0.496 180 P HA -0.094 nan 4.420 nan 0.000 0.222 180 P C 1.369 178.510 177.300 -0.265 0.000 1.147 180 P CA 0.552 63.482 63.100 -0.282 0.000 0.790 180 P CB 0.235 31.679 31.700 -0.426 0.000 0.780 181 I N -0.678 119.656 120.570 -0.393 0.000 2.286 181 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 181 I C 2.180 178.232 176.117 -0.109 0.000 1.104 181 I CA 1.270 62.419 61.300 -0.251 0.000 1.397 181 I CB -1.320 36.521 38.000 -0.266 0.000 1.072 181 I HN -0.049 nan 8.210 nan 0.000 0.417 182 K N 1.830 122.158 120.400 -0.120 0.000 2.074 182 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 182 K C 1.801 178.323 176.600 -0.129 0.000 1.048 182 K CA 1.352 57.493 56.287 -0.243 0.000 0.926 182 K CB -0.705 31.468 32.500 -0.544 0.000 0.713 182 K HN 0.089 nan 8.250 nan 0.000 0.444 183 L N 0.528 121.751 121.223 0.000 0.000 2.642 183 L HA -0.082 4.258 4.340 -0.000 0.000 0.236 183 L C 1.551 178.577 176.870 0.261 0.000 1.169 183 L CA 0.911 55.867 54.840 0.193 0.000 0.851 183 L CB -0.538 41.659 42.059 0.230 0.000 0.968 183 L HN 0.173 nan 8.230 nan 0.000 0.453 184 L N -1.841 119.466 121.223 0.140 0.000 2.477 184 L HA 0.044 4.384 4.340 -0.000 0.000 0.220 184 L C 2.038 178.983 176.870 0.125 0.000 1.106 184 L CA 0.949 55.919 54.840 0.218 0.000 0.851 184 L CB -0.258 41.888 42.059 0.145 0.000 0.994 184 L HN 0.201 nan 8.230 nan 0.000 0.462 185 E N -1.019 119.199 120.200 0.029 0.000 2.057 185 E HA 0.015 4.364 4.350 -0.000 0.000 0.191 185 E C 0.895 177.462 176.600 -0.055 0.000 0.959 185 E CA 0.620 57.001 56.400 -0.031 0.000 0.828 185 E CB -0.218 29.428 29.700 -0.089 0.000 0.800 185 E HN 0.329 nan 8.360 nan 0.000 0.460 186 T N -0.120 114.408 114.554 -0.043 0.000 2.930 186 T HA 0.133 4.483 4.350 -0.000 0.000 0.306 186 T C 0.629 175.260 174.700 -0.115 0.000 1.045 186 T CA -0.370 61.697 62.100 -0.055 0.000 1.134 186 T CB 0.781 69.677 68.868 0.046 0.000 0.961 186 T HN -0.107 nan 8.240 nan 0.000 0.545 187 R N 1.741 122.055 120.500 -0.309 0.000 2.509 187 R HA 0.189 4.529 4.340 -0.000 0.000 0.300 187 R C 0.533 176.046 176.300 -1.313 0.000 0.985 187 R CA -0.135 55.597 56.100 -0.612 0.000 1.092 187 R CB 0.082 30.046 30.300 -0.561 0.000 1.237 187 R HN 0.809 nan 8.270 nan 0.000 0.546 188 K N -0.266 119.659 120.400 -0.792 0.000 2.118 188 K HA 0.735 5.055 4.320 -0.000 0.000 0.254 188 K C -0.075 176.281 176.600 -0.407 0.000 0.961 188 K CA -0.679 55.227 56.287 -0.635 0.000 0.876 188 K CB 2.263 34.552 32.500 -0.351 0.000 1.077 188 K HN -0.016 nan 8.250 nan 0.000 0.440 189 G N 0.936 109.649 108.800 -0.145 0.000 2.355 189 G HA2 0.178 4.138 3.960 -0.000 0.000 0.296 189 G HA3 0.178 4.138 3.960 -0.000 0.000 0.296 189 G C -1.008 173.800 174.900 -0.153 0.000 1.507 189 G CA -0.989 44.200 45.100 0.147 0.000 0.823 189 G HN 0.467 nan 8.290 nan 0.000 0.569 190 R N -0.608 119.724 120.500 -0.279 0.000 2.716 190 R HA 0.354 4.694 4.340 -0.000 0.000 0.202 190 R C 2.116 178.193 176.300 -0.372 0.000 1.114 190 R CA 0.247 55.823 56.100 -0.872 0.000 1.084 190 R CB -0.613 29.522 30.300 -0.274 0.000 1.282 190 R HN 0.800 nan 8.270 nan 0.000 0.506 191 C N 0.482 119.714 119.300 -0.114 0.000 2.453 191 C HA -0.010 4.450 4.460 -0.000 0.000 0.277 191 C C 2.624 177.770 174.990 0.261 0.000 1.262 191 C CA 1.200 60.347 59.018 0.215 0.000 1.718 191 C CB -1.649 26.257 27.740 0.276 0.000 2.031 191 C HN 0.828 nan 8.230 nan 0.000 0.480 192 G N 1.540 110.462 108.800 0.203 0.000 2.586 192 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 192 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 192 G C 1.631 176.706 174.900 0.292 0.000 1.216 192 G CA 1.459 46.694 45.100 0.226 0.000 0.786 192 G HN 0.838 nan 8.290 nan 0.000 0.583 193 E N -0.604 119.782 120.200 0.309 0.000 2.158 193 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 193 E C 2.254 179.078 176.600 0.373 0.000 0.982 193 E CA 0.563 57.163 56.400 0.333 0.000 0.823 193 E CB -0.796 29.115 29.700 0.352 0.000 0.766 193 E HN 0.667 nan 8.360 nan 0.000 0.468 194 W N 1.739 123.209 121.300 0.284 0.000 2.305 194 W HA -0.314 4.346 4.660 -0.000 0.000 0.308 194 W C 2.374 179.035 176.519 0.236 0.000 1.226 194 W CA 2.122 59.657 57.345 0.317 0.000 1.253 194 W CB -0.503 29.166 29.460 0.349 0.000 1.146 194 W HN 0.275 nan 8.180 nan 0.000 0.507 195 C N 0.442 119.994 119.300 0.420 0.000 2.610 195 C HA -0.188 4.272 4.460 -0.000 0.000 0.285 195 C C 2.637 177.806 174.990 0.300 0.000 1.267 195 C CA 1.707 60.906 59.018 0.302 0.000 1.716 195 C CB -1.517 26.336 27.740 0.188 0.000 2.117 195 C HN 0.498 nan 8.230 nan 0.000 0.481 196 N N 0.664 119.607 118.700 0.405 0.000 2.184 196 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 196 N C 1.589 177.269 175.510 0.285 0.000 0.923 196 N CA 2.883 56.182 53.050 0.416 0.000 0.897 196 N CB -1.030 37.651 38.487 0.323 0.000 1.060 196 N HN 0.688 nan 8.380 nan 0.000 0.763 197 L N -1.305 119.986 121.223 0.114 0.000 1.971 197 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 197 L C 2.266 179.058 176.870 -0.130 0.000 1.072 197 L CA 2.043 56.864 54.840 -0.032 0.000 0.758 197 L CB -0.623 41.347 42.059 -0.148 0.000 0.889 197 L HN 0.315 nan 8.230 nan 0.000 0.433 198 F N 0.459 120.150 119.950 -0.432 0.000 2.202 198 F HA -0.268 4.259 4.527 -0.000 0.000 0.301 198 F C 2.408 178.033 175.800 -0.292 0.000 1.082 198 F CA 2.076 59.697 58.000 -0.632 0.000 1.313 198 F CB -0.329 38.200 39.000 -0.786 0.000 1.024 198 F HN 0.094 nan 8.300 nan 0.000 0.495 199 T N 1.380 115.943 114.554 0.015 0.000 2.635 199 T HA -0.298 4.052 4.350 -0.000 0.000 0.267 199 T C 2.066 176.654 174.700 -0.187 0.000 1.040 199 T CA 1.902 63.952 62.100 -0.084 0.000 1.156 199 T CB -0.744 68.033 68.868 -0.151 0.000 0.863 199 T HN 0.415 nan 8.240 nan 0.000 0.430 200 L N 0.520 121.716 121.223 -0.044 0.000 2.017 200 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 200 L C 2.293 179.108 176.870 -0.092 0.000 1.073 200 L CA 1.484 56.373 54.840 0.081 0.000 0.745 200 L CB -0.425 41.787 42.059 0.255 0.000 0.894 200 L HN 0.221 nan 8.230 nan 0.000 0.432 201 I N -0.051 120.364 120.570 -0.259 0.000 2.381 201 I HA -0.372 3.798 4.170 -0.000 0.000 0.255 201 I C 2.299 178.238 176.117 -0.297 0.000 1.140 201 I CA 1.440 62.537 61.300 -0.338 0.000 1.404 201 I CB -0.310 37.280 38.000 -0.684 0.000 1.075 201 I HN 0.349 nan 8.210 nan 0.000 0.433 202 L N -0.419 120.566 121.223 -0.397 0.000 2.127 202 L HA -0.087 4.253 4.340 -0.000 0.000 0.203 202 L C 2.526 179.409 176.870 0.021 0.000 1.080 202 L CA 0.762 55.443 54.840 -0.264 0.000 0.768 202 L CB -0.510 41.389 42.059 -0.268 0.000 0.924 202 L HN 0.082 nan 8.230 nan 0.000 0.444 203 K N 0.239 120.677 120.400 0.064 0.000 2.147 203 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 203 K C 2.136 178.950 176.600 0.357 0.000 1.049 203 K CA 1.263 57.678 56.287 0.213 0.000 0.936 203 K CB -0.146 32.500 32.500 0.242 0.000 0.722 203 K HN 0.253 nan 8.250 nan 0.000 0.446 204 S N 0.060 115.958 115.700 0.329 0.000 2.453 204 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 204 S C 1.471 176.190 174.600 0.199 0.000 1.005 204 S CA 0.555 59.006 58.200 0.417 0.000 0.949 204 S CB -0.189 63.126 63.200 0.192 0.000 0.774 204 S HN 0.227 nan 8.310 nan 0.000 0.510 205 F N 1.772 121.744 119.950 0.038 0.000 2.773 205 F HA 0.283 4.810 4.527 -0.000 0.000 0.304 205 F C 1.616 177.440 175.800 0.039 0.000 1.129 205 F CA -0.118 57.897 58.000 0.024 0.000 1.378 205 F CB -0.295 38.684 39.000 -0.033 0.000 1.095 205 F HN 0.289 nan 8.300 nan 0.000 0.565 206 G N 1.870 110.788 108.800 0.196 0.000 2.372 206 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.297 206 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.297 206 G C -0.398 174.588 174.900 0.143 0.000 1.005 206 G CA -0.271 44.903 45.100 0.124 0.000 1.173 206 G HN 0.126 nan 8.290 nan 0.000 0.511 207 L N -0.093 121.232 121.223 0.170 0.000 2.376 207 L HA 0.562 4.902 4.340 -0.000 0.000 0.267 207 L C 0.714 177.722 176.870 0.229 0.000 1.035 207 L CA -1.006 53.956 54.840 0.203 0.000 0.800 207 L CB 0.746 42.904 42.059 0.165 0.000 1.290 207 L HN 0.225 nan 8.230 nan 0.000 0.462 208 D N 0.444 121.012 120.400 0.279 0.000 2.317 208 D HA 0.382 5.022 4.640 -0.000 0.000 0.252 208 D C -1.119 175.486 176.300 0.508 0.000 1.174 208 D CA 0.155 54.330 54.000 0.292 0.000 0.866 208 D CB 1.235 42.103 40.800 0.114 0.000 1.127 208 D HN 0.109 nan 8.370 nan 0.000 0.467 209 V N 3.758 123.947 119.914 0.458 0.000 2.709 209 V HA 0.443 4.563 4.120 -0.000 0.000 0.308 209 V C 0.026 176.291 176.094 0.286 0.000 1.062 209 V CA -0.918 61.642 62.300 0.434 0.000 0.901 209 V CB 2.352 34.309 31.823 0.224 0.000 1.003 209 V HN 0.398 nan 8.190 nan 0.000 0.425 210 R N 1.776 122.377 120.500 0.168 0.000 2.668 210 R HA 0.570 4.910 4.340 -0.000 0.000 0.279 210 R C -1.412 174.933 176.300 0.074 0.000 0.976 210 R CA -0.699 55.400 56.100 -0.003 0.000 0.978 210 R CB 2.008 32.137 30.300 -0.286 0.000 1.133 210 R HN 0.786 nan 8.270 nan 0.000 0.484 211 Y N 2.356 122.639 120.300 -0.028 0.000 2.342 211 Y HA 0.403 4.953 4.550 -0.000 0.000 0.338 211 Y C -0.690 175.218 175.900 0.013 0.000 0.965 211 Y CA -0.866 57.221 58.100 -0.022 0.000 1.159 211 Y CB 1.164 39.619 38.460 -0.009 0.000 1.157 211 Y HN 0.369 nan 8.280 nan 0.000 0.486 212 V N 7.469 127.153 119.914 -0.382 0.000 2.439 212 V HA 0.411 4.531 4.120 -0.000 0.000 0.282 212 V C -1.529 174.157 176.094 -0.680 0.000 1.039 212 V CA -0.541 61.442 62.300 -0.528 0.000 0.913 212 V CB 0.743 32.083 31.823 -0.805 0.000 0.983 212 V HN 0.866 nan 8.190 nan 0.000 0.460 213 W N 7.971 129.034 121.300 -0.395 0.000 2.411 213 W HA 0.517 5.177 4.660 -0.000 0.000 0.317 213 W C -0.528 175.859 176.519 -0.220 0.000 1.030 213 W CA -0.708 56.495 57.345 -0.236 0.000 1.239 213 W CB 1.140 30.709 29.460 0.182 0.000 1.304 213 W HN 0.746 nan 8.180 nan 0.000 0.437 214 N N 5.113 123.315 118.700 -0.831 0.000 2.455 214 N HA 0.124 4.864 4.740 -0.000 0.000 0.280 214 N C 1.219 176.032 175.510 -1.163 0.000 1.055 214 N CA -0.099 52.496 53.050 -0.759 0.000 0.961 214 N CB 1.292 39.626 38.487 -0.255 0.000 1.121 214 N HN 0.842 nan 8.380 nan 0.000 0.476 215 R N 2.103 121.907 120.500 -1.161 0.000 2.139 215 R HA -0.106 4.234 4.340 -0.000 0.000 0.243 215 R C 0.053 176.223 176.300 -0.217 0.000 1.145 215 R CA 1.417 57.042 56.100 -0.791 0.000 0.976 215 R CB 0.105 30.271 30.300 -0.223 0.000 0.866 215 R HN 0.608 nan 8.270 nan 0.000 0.449 216 E N 1.554 121.671 120.200 -0.139 0.000 2.325 216 E HA 0.075 4.425 4.350 -0.000 0.000 0.295 216 E C -0.876 175.753 176.600 0.050 0.000 1.461 216 E CA -0.041 56.360 56.400 0.002 0.000 1.698 216 E CB -0.118 29.598 29.700 0.028 0.000 1.496 216 E HN 0.238 nan 8.360 nan 0.000 0.474 217 D N 0.908 121.346 120.400 0.063 0.000 2.705 217 D HA -0.195 4.445 4.640 -0.000 0.000 0.240 217 D C -0.822 175.622 176.300 0.240 0.000 1.137 217 D CA 1.189 55.280 54.000 0.151 0.000 0.677 217 D CB -1.524 39.376 40.800 0.166 0.000 1.049 217 D HN 0.564 nan 8.370 nan 0.000 0.427 218 H N -2.065 117.019 119.070 0.024 0.000 3.046 218 H HA 0.691 5.247 4.556 -0.000 0.000 0.363 218 H C -1.092 174.230 175.328 -0.010 0.000 1.203 218 H CA -0.572 55.526 56.048 0.084 0.000 1.169 218 H CB 1.559 31.378 29.762 0.095 0.000 1.851 218 H HN 0.004 nan 8.280 nan 0.000 0.546 219 V N 0.907 120.639 119.914 -0.304 0.000 3.087 219 V HA 0.832 4.952 4.120 -0.000 0.000 0.306 219 V C -1.394 174.616 176.094 -0.140 0.000 1.187 219 V CA -0.794 61.277 62.300 -0.382 0.000 0.999 219 V CB 1.682 33.254 31.823 -0.419 0.000 1.049 219 V HN 0.971 nan 8.190 nan 0.000 0.431 220 W N 0.982 122.090 121.300 -0.319 0.000 2.871 220 W HA 0.863 5.523 4.660 -0.000 0.000 0.416 220 W C -1.134 175.299 176.519 -0.144 0.000 1.108 220 W CA -0.495 56.767 57.345 -0.138 0.000 1.179 220 W CB 0.390 29.885 29.460 0.058 0.000 1.479 220 W HN 1.023 nan 8.180 nan 0.000 0.598 221 C N -0.471 118.963 119.300 0.224 0.000 2.634 221 C HA 0.786 5.246 4.460 -0.000 0.000 0.313 221 C C -0.615 174.553 174.990 0.296 0.000 1.198 221 C CA -0.820 58.280 59.018 0.135 0.000 1.605 221 C CB 1.454 29.280 27.740 0.144 0.000 2.196 221 C HN 0.728 nan 8.230 nan 0.000 0.486 222 E N 0.320 120.666 120.200 0.243 0.000 2.231 222 E HA 0.525 4.875 4.350 -0.000 0.000 0.277 222 E C -1.467 175.476 176.600 0.572 0.000 0.999 222 E CA -0.297 56.324 56.400 0.369 0.000 0.827 222 E CB 1.781 31.622 29.700 0.236 0.000 1.101 222 E HN 0.784 nan 8.360 nan 0.000 0.393 223 Y N 2.362 122.956 120.300 0.489 0.000 2.477 223 Y HA 0.467 5.017 4.550 -0.000 0.000 0.347 223 Y C -1.801 174.296 175.900 0.329 0.000 0.981 223 Y CA -1.299 57.062 58.100 0.435 0.000 1.033 223 Y CB 1.041 39.637 38.460 0.227 0.000 1.245 223 Y HN 0.532 nan 8.280 nan 0.000 0.455 224 F N 5.338 125.011 119.950 -0.463 0.000 2.404 224 F HA 0.424 4.951 4.527 -0.000 0.000 0.358 224 F C -0.064 175.158 175.800 -0.964 0.000 1.120 224 F CA -0.316 57.052 58.000 -1.054 0.000 1.144 224 F CB 0.880 39.009 39.000 -1.452 0.000 1.133 224 F HN 0.559 nan 8.300 nan 0.000 0.495 225 S N 4.668 119.786 115.700 -0.971 0.000 2.457 225 S HA 0.241 4.711 4.470 -0.000 0.000 0.289 225 S C 0.660 175.262 174.600 0.003 0.000 1.163 225 S CA -0.552 57.417 58.200 -0.385 0.000 1.078 225 S CB 0.594 63.646 63.200 -0.247 0.000 0.987 225 S HN 0.886 nan 8.310 nan 0.000 0.482 226 N N 3.198 122.067 118.700 0.282 0.000 2.354 226 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 226 N C 1.208 176.840 175.510 0.204 0.000 1.021 226 N CA 0.793 54.016 53.050 0.287 0.000 0.887 226 N CB -0.144 38.472 38.487 0.214 0.000 0.974 226 N HN 0.742 nan 8.380 nan 0.000 0.437 227 F N 1.474 121.489 119.950 0.107 0.000 2.026 227 F HA -0.134 4.393 4.527 -0.000 0.000 0.296 227 F C 1.502 177.319 175.800 0.029 0.000 1.133 227 F CA 1.423 59.475 58.000 0.087 0.000 1.188 227 F CB -0.164 38.907 39.000 0.118 0.000 0.968 227 F HN -0.106 nan 8.300 nan 0.000 0.476 228 L N 1.006 122.403 121.223 0.292 0.000 2.418 228 L HA -0.025 4.315 4.340 -0.000 0.000 0.218 228 L C 0.092 176.895 176.870 -0.112 0.000 1.125 228 L CA 0.825 55.710 54.840 0.076 0.000 0.835 228 L CB -1.732 40.411 42.059 0.140 0.000 0.953 228 L HN 0.484 nan 8.230 nan 0.000 0.454 229 N N 1.059 119.673 118.700 -0.144 0.000 2.676 229 N HA -0.283 4.457 4.740 -0.000 0.000 0.290 229 N C -0.124 175.103 175.510 -0.471 0.000 1.109 229 N CA 0.738 53.648 53.050 -0.234 0.000 0.779 229 N CB -0.798 37.761 38.487 0.120 0.000 0.947 229 N HN 0.658 nan 8.380 nan 0.000 0.566 230 R N -1.233 118.648 120.500 -1.032 0.000 2.752 230 R HA 0.469 4.809 4.340 -0.000 0.000 0.277 230 R C -1.338 174.215 176.300 -1.246 0.000 1.024 230 R CA -1.323 54.265 56.100 -0.854 0.000 0.866 230 R CB 0.385 30.494 30.300 -0.318 0.000 1.278 230 R HN 0.143 nan 8.270 nan 0.000 0.473 231 W N 0.542 121.499 121.300 -0.571 0.000 2.126 231 W HA 0.475 5.135 4.660 -0.000 0.000 0.346 231 W C -0.097 176.234 176.519 -0.314 0.000 1.279 231 W CA -0.053 57.064 57.345 -0.379 0.000 1.259 231 W CB 0.964 30.368 29.460 -0.094 0.000 1.133 231 W HN 0.157 nan 8.180 nan 0.000 0.592 232 V N 2.434 122.335 119.914 -0.022 0.000 2.588 232 V HA 0.096 4.216 4.120 -0.000 0.000 0.304 232 V C 0.033 176.165 176.094 0.062 0.000 1.042 232 V CA -1.196 61.042 62.300 -0.103 0.000 0.877 232 V CB 1.351 32.947 31.823 -0.378 0.000 0.996 232 V HN 0.499 nan 8.190 nan 0.000 0.425 233 H N 5.384 124.454 119.070 -0.001 0.000 2.955 233 H HA 0.416 4.972 4.556 -0.000 0.000 0.290 233 H C -0.799 174.518 175.328 -0.019 0.000 1.047 233 H CA 0.074 56.213 56.048 0.151 0.000 1.484 233 H CB 1.346 31.205 29.762 0.162 0.000 1.501 233 H HN 0.540 nan 8.280 nan 0.000 0.521 234 V N 3.683 123.423 119.914 -0.289 0.000 2.604 234 V HA 0.423 4.543 4.120 -0.000 0.000 0.305 234 V C -0.953 174.966 176.094 -0.292 0.000 1.043 234 V CA -0.864 61.216 62.300 -0.367 0.000 0.888 234 V CB 2.002 33.806 31.823 -0.032 0.000 0.995 234 V HN 0.812 nan 8.190 nan 0.000 0.429 235 D N 2.976 123.174 120.400 -0.336 0.000 2.757 235 D HA 0.446 5.086 4.640 -0.000 0.000 0.249 235 D C 0.860 177.119 176.300 -0.068 0.000 1.168 235 D CA 0.263 54.231 54.000 -0.054 0.000 0.870 235 D CB 2.593 43.420 40.800 0.044 0.000 1.411 235 D HN 0.749 nan 8.370 nan 0.000 0.525 236 S N 1.241 116.896 115.700 -0.074 0.000 2.436 236 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 236 S C 1.973 176.797 174.600 0.373 0.000 1.014 236 S CA 0.394 58.504 58.200 -0.150 0.000 0.950 236 S CB -0.439 62.368 63.200 -0.654 0.000 0.784 236 S HN 0.594 nan 8.310 nan 0.000 0.504 237 C N 2.060 121.598 119.300 0.397 0.000 2.491 237 C HA 0.069 4.529 4.460 -0.000 0.000 0.283 237 C C 1.356 176.411 174.990 0.108 0.000 1.238 237 C CA 0.240 59.354 59.018 0.160 0.000 1.735 237 C CB -1.014 26.867 27.740 0.236 0.000 2.080 237 C HN 0.552 nan 8.230 nan 0.000 0.463 238 E N 1.514 121.802 120.200 0.146 0.000 2.360 238 E HA 0.032 4.381 4.350 -0.000 0.000 0.269 238 E C 0.064 176.707 176.600 0.072 0.000 1.022 238 E CA 0.132 56.586 56.400 0.090 0.000 0.887 238 E CB 0.049 29.805 29.700 0.093 0.000 0.990 238 E HN 0.528 nan 8.360 nan 0.000 0.426 239 Q N 1.997 121.836 119.800 0.064 0.000 2.945 239 Q HA 0.035 4.375 4.340 -0.000 0.000 0.323 239 Q C -0.418 175.601 176.000 0.032 0.000 1.188 239 Q CA -0.139 55.702 55.803 0.064 0.000 0.929 239 Q CB 0.025 28.816 28.738 0.089 0.000 1.531 239 Q HN 0.372 nan 8.270 nan 0.000 0.444 240 S N -0.001 115.691 115.700 -0.014 0.000 2.480 240 S HA 0.192 4.662 4.470 -0.000 0.000 0.286 240 S C 0.157 174.737 174.600 -0.035 0.000 1.180 240 S CA -0.749 57.430 58.200 -0.035 0.000 1.075 240 S CB 0.695 63.833 63.200 -0.104 0.000 0.996 240 S HN 0.529 nan 8.310 nan 0.000 0.487 241 F N 3.692 123.594 119.950 -0.080 0.000 2.092 241 F HA 0.332 4.859 4.527 -0.000 0.000 0.286 241 F C 0.979 176.764 175.800 -0.026 0.000 1.116 241 F CA 1.072 59.043 58.000 -0.049 0.000 1.185 241 F CB 0.167 39.151 39.000 -0.026 0.000 1.034 241 F HN 0.627 nan 8.300 nan 0.000 0.479 242 D N 0.516 120.931 120.400 0.025 0.000 2.513 242 D HA 0.183 4.823 4.640 -0.000 0.000 0.295 242 D C -1.362 174.916 176.300 -0.037 0.000 1.202 242 D CA -0.168 53.788 54.000 -0.073 0.000 0.849 242 D CB -0.059 40.767 40.800 0.044 0.000 1.116 242 D HN 0.437 nan 8.370 nan 0.000 0.502 243 Q N 1.425 121.189 119.800 -0.060 0.000 3.394 243 Q HA 0.267 4.607 4.340 -0.000 0.000 0.285 243 Q C -2.300 172.978 176.000 -1.203 0.000 0.866 243 Q CA -1.469 53.883 55.803 -0.751 0.000 0.844 243 Q CB 1.664 29.846 28.738 -0.925 0.000 1.472 243 Q HN 0.066 nan 8.270 nan 0.000 0.401 244 P HA -0.234 nan 4.420 nan 0.000 0.220 244 P C 0.716 177.694 177.300 -0.537 0.000 1.144 244 P CA 1.451 64.129 63.100 -0.703 0.000 0.800 244 P CB -0.080 31.359 31.700 -0.436 0.000 0.772 245 Y N -1.392 118.691 120.300 -0.363 0.000 2.138 245 Y HA -0.045 4.505 4.550 -0.000 0.000 0.286 245 Y C 2.456 178.093 175.900 -0.437 0.000 1.115 245 Y CA -0.134 57.796 58.100 -0.284 0.000 1.105 245 Y CB -1.799 36.540 38.460 -0.201 0.000 1.004 245 Y HN -0.309 nan 8.280 nan 0.000 0.494 246 I N 0.312 120.501 120.570 -0.635 0.000 4.539 246 I HA -0.539 3.631 4.170 -0.000 0.000 0.087 246 I C 2.263 177.844 176.117 -0.895 0.000 0.645 246 I CA 2.930 63.741 61.300 -0.816 0.000 0.683 246 I CB -1.591 35.571 38.000 -1.398 0.000 0.606 246 I HN 0.350 nan 8.210 nan 0.000 0.193 247 Y N 0.588 120.295 120.300 -0.989 0.000 2.014 247 Y HA -0.251 4.299 4.550 -0.000 0.000 0.270 247 Y C 3.024 178.748 175.900 -0.292 0.000 1.145 247 Y CA 2.083 59.667 58.100 -0.860 0.000 1.106 247 Y CB -1.441 36.532 38.460 -0.812 0.000 0.968 247 Y HN 0.317 nan 8.280 nan 0.000 0.484 248 S N -0.252 115.434 115.700 -0.023 0.000 2.399 248 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 248 S C 1.875 176.497 174.600 0.038 0.000 1.022 248 S CA 1.416 59.638 58.200 0.036 0.000 0.983 248 S CB -0.540 62.691 63.200 0.051 0.000 0.803 248 S HN 0.474 nan 8.310 nan 0.000 0.480 249 I N -0.201 120.382 120.570 0.022 0.000 2.899 249 I HA 0.115 4.285 4.170 -0.000 0.000 0.257 249 I C 1.577 177.734 176.117 0.068 0.000 1.115 249 I CA 1.256 62.578 61.300 0.037 0.000 1.451 249 I CB -1.622 36.382 38.000 0.008 0.000 1.251 249 I HN 0.256 nan 8.210 nan 0.000 0.456 250 N N 0.318 119.066 118.700 0.080 0.000 2.120 250 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 250 N C 1.581 177.278 175.510 0.312 0.000 1.024 250 N CA 1.683 54.833 53.050 0.167 0.000 0.852 250 N CB -0.232 38.372 38.487 0.196 0.000 1.003 250 N HN 0.425 nan 8.380 nan 0.000 0.424 251 W N 0.856 122.131 121.300 -0.042 0.000 2.576 251 W HA 0.184 4.844 4.660 0.000 0.000 0.270 251 W C 0.510 177.014 176.519 -0.024 0.000 1.255 251 W CA -0.062 57.259 57.345 -0.041 0.000 1.314 251 W CB -0.748 28.686 29.460 -0.043 0.000 1.101 251 W HN 0.028 nan 8.180 nan 0.000 0.595 252 N N 0.750 119.585 118.700 0.224 0.000 2.756 252 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 252 N C 0.051 175.640 175.510 0.133 0.000 1.062 252 N CA 0.709 53.835 53.050 0.127 0.000 0.696 252 N CB -0.845 37.692 38.487 0.083 0.000 0.946 252 N HN 0.057 nan 8.380 nan 0.000 0.548 253 K N 1.154 121.655 120.400 0.168 0.000 2.258 253 K HA 0.213 4.533 4.320 -0.000 0.000 0.264 253 K C 0.707 177.356 176.600 0.080 0.000 1.007 253 K CA 0.178 56.550 56.287 0.142 0.000 0.941 253 K CB 0.871 33.470 32.500 0.165 0.000 0.966 253 K HN 0.089 nan 8.250 nan 0.000 0.480 257 Y N 0.549 120.844 120.300 -0.008 0.000 2.513 257 Y HA 0.708 5.258 4.550 -0.000 0.000 0.340 257 Y C -0.845 175.023 175.900 -0.053 0.000 1.055 257 Y CA -0.995 57.130 58.100 0.041 0.000 1.020 257 Y CB 2.198 40.768 38.460 0.182 0.000 1.301 257 Y HN 0.442 nan 8.280 nan 0.000 0.453 258 C N 5.268 124.692 119.300 0.206 0.000 2.381 258 C HA 0.686 5.146 4.460 -0.000 0.000 0.328 258 C C -0.923 174.146 174.990 0.131 0.000 1.190 258 C CA -0.830 58.241 59.018 0.088 0.000 1.369 258 C CB -0.417 27.427 27.740 0.175 0.000 2.029 258 C HN 0.458 nan 8.230 nan 0.000 0.448 259 I N 2.824 123.471 120.570 0.129 0.000 2.603 259 I HA 0.754 4.924 4.170 -0.000 0.000 0.300 259 I C 0.314 176.261 176.117 -0.284 0.000 1.017 259 I CA -0.560 60.697 61.300 -0.071 0.000 1.098 259 I CB 1.398 39.326 38.000 -0.119 0.000 1.279 259 I HN 0.695 nan 8.210 nan 0.000 0.437 260 A N 5.311 127.828 122.820 -0.504 0.000 2.355 260 A HA 0.859 5.179 4.320 -0.000 0.000 0.317 260 A C -1.427 175.781 177.584 -0.625 0.000 1.094 260 A CA -0.362 51.425 52.037 -0.418 0.000 0.764 260 A CB 0.773 19.581 19.000 -0.321 0.000 1.230 260 A HN 0.429 nan 8.150 nan 0.000 0.448 261 F N 1.399 121.331 119.950 -0.029 0.000 2.477 261 F HA 0.690 5.217 4.527 -0.000 0.000 0.335 261 F C 0.727 176.505 175.800 -0.037 0.000 1.130 261 F CA -0.659 57.320 58.000 -0.035 0.000 0.948 261 F CB 2.318 41.310 39.000 -0.014 0.000 1.154 261 F HN 0.750 nan 8.300 nan 0.000 0.439 262 G N 1.627 110.480 108.800 0.088 0.000 2.642 262 G HA2 0.446 4.406 3.960 -0.000 0.000 0.293 262 G HA3 0.446 4.406 3.960 -0.000 0.000 0.293 262 G C -0.019 174.918 174.900 0.061 0.000 1.341 262 G CA -1.135 44.009 45.100 0.073 0.000 0.916 262 G HN 0.613 nan 8.290 nan 0.000 0.474 263 K N -0.927 119.513 120.400 0.068 0.000 2.519 263 K HA 0.016 4.336 4.320 -0.000 0.000 0.196 263 K C 0.504 177.101 176.600 -0.005 0.000 1.041 263 K CA 1.807 58.112 56.287 0.030 0.000 0.954 263 K CB 0.357 32.881 32.500 0.039 0.000 0.774 263 K HN 0.250 nan 8.250 nan 0.000 0.480 264 D N -0.356 120.052 120.400 0.012 0.000 2.449 264 D HA 0.210 4.850 4.640 -0.000 0.000 0.210 264 D C 0.056 176.315 176.300 -0.068 0.000 1.094 264 D CA 0.637 54.622 54.000 -0.026 0.000 0.846 264 D CB 1.224 42.040 40.800 0.026 0.000 1.003 264 D HN 0.359 nan 8.370 nan 0.000 0.504 265 G N -0.326 108.442 108.800 -0.054 0.000 2.616 265 G HA2 0.412 4.372 3.960 -0.000 0.000 0.294 265 G HA3 0.412 4.372 3.960 -0.000 0.000 0.294 265 G C -1.632 173.203 174.900 -0.108 0.000 1.489 265 G CA -0.498 44.544 45.100 -0.097 0.000 0.836 265 G HN -0.108 nan 8.290 nan 0.000 0.527 266 V N 0.762 120.594 119.914 -0.137 0.000 2.370 266 V HA 0.727 4.847 4.120 -0.000 0.000 0.283 266 V C -0.205 175.762 176.094 -0.213 0.000 1.023 266 V CA -0.805 61.356 62.300 -0.232 0.000 0.857 266 V CB 1.119 32.834 31.823 -0.180 0.000 0.985 266 V HN 1.037 nan 8.190 nan 0.000 0.443 267 V N 4.225 123.984 119.914 -0.258 0.000 2.668 267 V HA 0.492 4.612 4.120 -0.000 0.000 0.304 267 V C -0.745 175.260 176.094 -0.149 0.000 1.071 267 V CA -0.603 61.606 62.300 -0.152 0.000 0.894 267 V CB 2.055 33.815 31.823 -0.106 0.000 1.008 267 V HN 0.942 nan 8.190 nan 0.000 0.425 268 D N 4.813 125.184 120.400 -0.049 0.000 2.412 268 D HA 0.058 4.697 4.640 -0.000 0.000 0.257 268 D C 0.723 177.045 176.300 0.037 0.000 1.217 268 D CA 0.667 54.685 54.000 0.030 0.000 0.897 268 D CB 1.524 42.392 40.800 0.114 0.000 1.132 268 D HN 0.770 nan 8.370 nan 0.000 0.493 269 V N 1.423 121.375 119.914 0.064 0.000 3.043 269 V HA 0.157 4.277 4.120 -0.000 0.000 0.357 269 V C 1.604 177.811 176.094 0.189 0.000 1.372 269 V CA -0.313 62.046 62.300 0.098 0.000 1.214 269 V CB -0.135 31.768 31.823 0.135 0.000 1.224 269 V HN 0.328 nan 8.190 nan 0.000 0.507 270 S N 1.590 117.390 115.700 0.167 0.000 2.353 270 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 270 S C 1.835 176.508 174.600 0.122 0.000 1.035 270 S CA 1.979 60.286 58.200 0.178 0.000 1.025 270 S CB -0.332 62.930 63.200 0.103 0.000 0.902 270 S HN 0.717 nan 8.310 nan 0.000 0.440 271 K N 0.972 121.404 120.400 0.053 0.000 2.442 271 K HA -0.135 4.185 4.320 -0.000 0.000 0.200 271 K C 2.131 178.706 176.600 -0.042 0.000 1.045 271 K CA 0.834 57.127 56.287 0.010 0.000 0.937 271 K CB -0.177 32.325 32.500 0.004 0.000 0.757 271 K HN 0.344 nan 8.250 nan 0.000 0.474 272 R N -0.181 120.254 120.500 -0.109 0.000 2.161 272 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 272 R C 0.982 177.008 176.300 -0.456 0.000 1.055 272 R CA 0.982 56.873 56.100 -0.348 0.000 0.996 272 R CB 0.195 30.139 30.300 -0.593 0.000 0.901 272 R HN 0.131 nan 8.270 nan 0.000 0.456 273 Y N -0.001 120.329 120.300 0.049 0.000 2.740 273 Y HA 0.305 4.855 4.550 0.000 0.000 0.257 273 Y C 0.894 176.803 175.900 0.015 0.000 1.064 273 Y CA -0.485 57.633 58.100 0.032 0.000 1.351 273 Y CB 0.311 38.853 38.460 0.136 0.000 1.439 273 Y HN -0.198 nan 8.280 nan 0.000 0.488 274 I N 4.904 125.598 120.570 0.207 0.000 2.856 274 I HA -0.036 4.134 4.170 -0.000 0.000 0.312 274 I C -0.719 175.428 176.117 0.050 0.000 1.186 274 I CA 0.359 61.718 61.300 0.098 0.000 2.036 274 I CB -0.732 37.302 38.000 0.057 0.000 1.589 274 I HN 0.174 nan 8.210 nan 0.000 0.968 275 L N 3.706 124.955 121.223 0.043 0.000 3.030 275 L HA 0.579 4.919 4.340 -0.000 0.000 0.252 275 L C -0.199 176.677 176.870 0.010 0.000 1.316 275 L CA -0.814 54.036 54.840 0.016 0.000 0.975 275 L CB -0.531 41.532 42.059 0.006 0.000 1.357 275 L HN 0.711 nan 8.230 nan 0.000 0.534 276 Q N 1.386 121.192 119.800 0.010 0.000 3.293 276 Q HA -0.014 4.326 4.340 -0.000 0.000 0.153 276 Q C -1.010 174.998 176.000 0.014 0.000 0.996 276 Q CA 0.188 55.995 55.803 0.007 0.000 1.123 276 Q CB -0.400 28.341 28.738 0.006 0.000 2.077 276 Q HN 0.586 nan 8.270 nan 0.000 0.597 277 N N 0.550 119.256 118.700 0.011 0.000 2.738 277 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 277 N C -1.068 174.447 175.510 0.008 0.000 1.047 277 N CA 1.288 54.347 53.050 0.014 0.000 0.707 277 N CB -0.617 37.887 38.487 0.028 0.000 0.937 277 N HN 0.620 nan 8.380 nan 0.000 0.545 278 E N 0.877 121.075 120.200 -0.004 0.000 2.289 278 E HA 0.296 4.646 4.350 -0.000 0.000 0.278 278 E C -0.214 176.370 176.600 -0.028 0.000 1.032 278 E CA -0.600 55.788 56.400 -0.019 0.000 0.854 278 E CB 0.619 30.303 29.700 -0.026 0.000 1.046 278 E HN 0.125 nan 8.360 nan 0.000 0.409 279 L N 4.765 125.961 121.223 -0.046 0.000 2.387 279 L HA 0.422 4.762 4.340 -0.000 0.000 0.266 279 L C -1.929 174.894 176.870 -0.078 0.000 1.059 279 L CA -2.102 52.710 54.840 -0.045 0.000 0.801 279 L CB 0.625 42.666 42.059 -0.030 0.000 1.223 279 L HN 0.628 nan 8.230 nan 0.000 0.456 280 P HA 0.007 nan 4.420 nan 0.000 0.258 280 P C -0.572 176.667 177.300 -0.102 0.000 1.172 280 P CA 0.315 63.381 63.100 -0.056 0.000 0.762 280 P CB 0.225 31.915 31.700 -0.016 0.000 0.764 281 R N 3.942 124.351 120.500 -0.151 0.000 2.247 281 R HA 0.379 4.719 4.340 -0.000 0.000 0.329 281 R C -0.986 175.281 176.300 -0.055 0.000 1.014 281 R CA -0.225 55.698 56.100 -0.296 0.000 0.907 281 R CB 0.043 30.128 30.300 -0.359 0.000 1.146 281 R HN 0.433 nan 8.270 nan 0.000 0.499 282 D N 3.342 123.792 120.400 0.085 0.000 2.484 282 D HA -0.007 4.633 4.640 -0.000 0.000 0.223 282 D C -0.716 175.569 176.300 -0.025 0.000 1.350 282 D CA -0.498 53.528 54.000 0.042 0.000 0.940 282 D CB 0.313 41.124 40.800 0.018 0.000 1.525 282 D HN 0.488 nan 8.370 nan 0.000 0.504 283 Q N 1.447 121.130 119.800 -0.196 0.000 2.110 283 Q HA 0.420 4.760 4.340 -0.000 0.000 0.232 283 Q C 0.103 176.037 176.000 -0.110 0.000 0.810 283 Q CA -0.236 55.451 55.803 -0.193 0.000 1.083 283 Q CB 1.757 30.291 28.738 -0.339 0.000 1.193 283 Q HN 0.662 nan 8.270 nan 0.000 0.471 284 I N -0.059 120.477 120.570 -0.056 0.000 2.728 284 I HA 0.131 4.301 4.170 -0.000 0.000 0.286 284 I C -1.497 174.665 176.117 0.075 0.000 1.623 284 I CA -0.431 60.897 61.300 0.046 0.000 1.048 284 I CB 1.533 39.595 38.000 0.102 0.000 1.474 284 I HN -0.151 nan 8.210 nan 0.000 0.439 285 K N 4.929 125.382 120.400 0.088 0.000 2.472 285 K HA -0.036 4.284 4.320 -0.000 0.000 0.280 285 K C 0.729 177.397 176.600 0.112 0.000 1.028 285 K CA 0.242 56.580 56.287 0.086 0.000 1.045 285 K CB 0.696 33.244 32.500 0.079 0.000 0.902 285 K HN 0.506 nan 8.250 nan 0.000 0.478 286 E N 2.525 122.783 120.200 0.096 0.000 2.273 286 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 286 E C 1.313 177.992 176.600 0.132 0.000 1.002 286 E CA 1.551 58.018 56.400 0.112 0.000 0.828 286 E CB 0.202 29.946 29.700 0.074 0.000 0.747 286 E HN 0.559 nan 8.360 nan 0.000 0.491 287 E N -0.702 119.573 120.200 0.125 0.000 2.498 287 E HA -0.021 4.329 4.350 -0.000 0.000 0.203 287 E C 0.552 177.266 176.600 0.190 0.000 1.013 287 E CA 0.227 56.714 56.400 0.144 0.000 0.927 287 E CB 0.056 29.823 29.700 0.111 0.000 1.012 287 E HN 0.142 nan 8.360 nan 0.000 0.482 288 D N 0.758 121.273 120.400 0.192 0.000 2.194 288 D HA -0.034 4.606 4.640 -0.000 0.000 0.204 288 D C 1.858 178.335 176.300 0.295 0.000 0.964 288 D CA 0.406 54.558 54.000 0.254 0.000 0.846 288 D CB 0.127 41.046 40.800 0.198 0.000 0.962 288 D HN 0.191 nan 8.370 nan 0.000 0.490 289 L N 1.168 122.540 121.223 0.248 0.000 1.976 289 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 289 L C 2.031 179.025 176.870 0.208 0.000 1.071 289 L CA 1.696 56.685 54.840 0.249 0.000 0.746 289 L CB -0.325 41.905 42.059 0.285 0.000 0.890 289 L HN -0.239 nan 8.230 nan 0.000 0.432 290 K N -0.591 119.932 120.400 0.205 0.000 2.032 290 K HA -0.287 4.033 4.320 -0.000 0.000 0.218 290 K C 2.185 178.917 176.600 0.220 0.000 1.054 290 K CA 2.299 58.698 56.287 0.187 0.000 0.941 290 K CB -1.098 31.510 32.500 0.180 0.000 0.720 290 K HN 0.380 nan 8.250 nan 0.000 0.449 291 F N 2.013 122.042 119.950 0.132 0.000 2.063 291 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 291 F C 2.210 178.120 175.800 0.183 0.000 1.109 291 F CA 1.377 59.464 58.000 0.145 0.000 1.212 291 F CB -0.810 38.261 39.000 0.118 0.000 0.973 291 F HN 0.019 nan 8.300 nan 0.000 0.480 292 L N -0.235 120.906 121.223 -0.136 0.000 1.951 292 L HA -0.400 3.940 4.340 -0.000 0.000 0.222 292 L C 2.716 179.499 176.870 -0.146 0.000 1.078 292 L CA 2.411 57.128 54.840 -0.205 0.000 0.778 292 L CB -0.991 41.093 42.059 0.042 0.000 0.893 292 L HN 0.392 nan 8.230 nan 0.000 0.436 293 C N -0.701 118.574 119.300 -0.041 0.000 2.376 293 C HA -0.279 4.181 4.460 -0.000 0.000 0.275 293 C C 2.663 177.608 174.990 -0.075 0.000 1.200 293 C CA 1.277 60.264 59.018 -0.051 0.000 1.756 293 C CB -1.239 26.490 27.740 -0.018 0.000 2.050 293 C HN 0.588 nan 8.230 nan 0.000 0.460 294 Q N -0.848 118.944 119.800 -0.014 0.000 2.096 294 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 294 Q C 2.016 177.993 176.000 -0.039 0.000 0.982 294 Q CA 1.852 57.682 55.803 0.045 0.000 0.850 294 Q CB -0.342 28.503 28.738 0.177 0.000 0.901 294 Q HN 0.760 nan 8.270 nan 0.000 0.422 295 F N 0.884 120.650 119.950 -0.307 0.000 2.095 295 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 295 F C 1.787 177.330 175.800 -0.429 0.000 1.104 295 F CA 1.197 58.947 58.000 -0.418 0.000 1.232 295 F CB -0.096 38.417 39.000 -0.812 0.000 0.987 295 F HN 0.031 nan 8.300 nan 0.000 0.475 296 I N 0.346 120.681 120.570 -0.391 0.000 2.226 296 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 296 I C 2.491 178.348 176.117 -0.433 0.000 1.100 296 I CA 1.972 63.032 61.300 -0.400 0.000 1.374 296 I CB -2.033 35.870 38.000 -0.161 0.000 1.057 296 I HN 0.311 nan 8.210 nan 0.000 0.413 297 T N -0.641 113.692 114.554 -0.368 0.000 2.737 297 T HA -0.212 4.138 4.350 -0.000 0.000 0.265 297 T C 1.952 176.283 174.700 -0.615 0.000 1.038 297 T CA 1.194 63.054 62.100 -0.399 0.000 1.144 297 T CB -0.342 68.340 68.868 -0.309 0.000 0.866 297 T HN 0.264 nan 8.240 nan 0.000 0.434 298 K N 1.181 121.175 120.400 -0.677 0.000 1.987 298 K HA -0.202 4.118 4.320 -0.000 0.000 0.216 298 K C 2.716 178.685 176.600 -1.052 0.000 1.051 298 K CA 1.360 57.160 56.287 -0.812 0.000 0.942 298 K CB -0.362 31.827 32.500 -0.519 0.000 0.722 298 K HN 0.177 nan 8.250 nan 0.000 0.444 299 R N 1.144 120.974 120.500 -1.117 0.000 2.139 299 R HA -0.138 4.202 4.340 -0.000 0.000 0.243 299 R C 2.301 178.183 176.300 -0.696 0.000 1.145 299 R CA 1.292 56.735 56.100 -1.094 0.000 0.976 299 R CB -0.498 29.265 30.300 -0.895 0.000 0.866 299 R HN 0.425 nan 8.270 nan 0.000 0.449 300 L N 0.127 121.020 121.223 -0.550 0.000 2.465 300 L HA -0.061 4.279 4.340 -0.000 0.000 0.224 300 L C 1.564 178.239 176.870 -0.325 0.000 1.145 300 L CA 0.951 55.584 54.840 -0.345 0.000 0.834 300 L CB 0.069 41.960 42.059 -0.280 0.000 0.944 300 L HN 0.099 nan 8.230 nan 0.000 0.451 301 R N -2.849 117.372 120.500 -0.464 0.000 2.476 301 R HA 0.080 4.420 4.340 -0.000 0.000 0.276 301 R C 1.485 177.648 176.300 -0.229 0.000 0.941 301 R CA -0.085 55.802 56.100 -0.356 0.000 1.088 301 R CB 0.151 30.170 30.300 -0.469 0.000 1.216 301 R HN 0.259 nan 8.270 nan 0.000 0.533 302 Y N -0.126 120.079 120.300 -0.159 0.000 2.283 302 Y HA -0.350 4.200 4.550 -0.000 0.000 0.285 302 Y C 2.615 178.471 175.900 -0.073 0.000 1.176 302 Y CA 1.316 59.353 58.100 -0.105 0.000 1.229 302 Y CB -0.011 38.390 38.460 -0.099 0.000 0.975 302 Y HN 0.126 nan 8.280 nan 0.000 0.537 303 S N 0.429 116.173 115.700 0.074 0.000 2.354 303 S HA -0.155 4.315 4.470 -0.000 0.000 0.219 303 S C 0.821 175.431 174.600 0.015 0.000 1.035 303 S CA 0.474 58.691 58.200 0.028 0.000 1.037 303 S CB -0.699 62.497 63.200 -0.006 0.000 0.956 303 S HN 0.229 nan 8.310 nan 0.000 0.428 304 L N 2.909 124.128 121.223 -0.008 0.000 2.529 304 L HA 0.047 4.387 4.340 -0.000 0.000 0.287 304 L C 0.867 177.747 176.870 0.016 0.000 1.241 304 L CA -0.392 54.444 54.840 -0.006 0.000 0.857 304 L CB -0.280 41.766 42.059 -0.023 0.000 1.113 304 L HN 0.528 nan 8.230 nan 0.000 0.504 305 N N 0.810 119.518 118.700 0.014 0.000 2.262 305 N HA -0.053 4.687 4.740 -0.000 0.000 0.260 305 N C 0.027 175.559 175.510 0.036 0.000 1.305 305 N CA -0.175 52.888 53.050 0.021 0.000 0.913 305 N CB 0.220 38.714 38.487 0.012 0.000 1.116 305 N HN 0.484 nan 8.380 nan 0.000 0.512 306 D N -2.163 118.256 120.400 0.032 0.000 2.319 306 D HA 0.108 4.748 4.640 -0.000 0.000 0.230 306 D C -0.123 176.205 176.300 0.047 0.000 1.094 306 D CA 0.295 54.319 54.000 0.039 0.000 0.856 306 D CB 0.047 40.857 40.800 0.017 0.000 0.915 306 D HN 0.430 nan 8.370 nan 0.000 0.517 307 D N -0.281 120.152 120.400 0.056 0.000 3.194 307 D HA -0.008 4.632 4.640 -0.000 0.000 0.290 307 D C 1.553 177.919 176.300 0.110 0.000 1.280 307 D CA -0.073 53.980 54.000 0.088 0.000 1.058 307 D CB -0.164 40.669 40.800 0.055 0.000 1.241 307 D HN 0.065 nan 8.370 nan 0.000 0.421 308 E N 1.355 121.590 120.200 0.059 0.000 2.181 308 E HA -0.259 4.091 4.350 -0.000 0.000 0.225 308 E C 2.170 178.806 176.600 0.060 0.000 1.073 308 E CA 1.394 57.816 56.400 0.037 0.000 0.916 308 E CB -0.300 29.407 29.700 0.013 0.000 0.793 308 E HN 0.226 nan 8.360 nan 0.000 0.472 309 I N -0.338 120.283 120.570 0.085 0.000 2.208 309 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 309 I C 2.318 178.562 176.117 0.212 0.000 1.097 309 I CA 1.393 62.775 61.300 0.137 0.000 1.363 309 I CB -0.039 38.049 38.000 0.148 0.000 1.051 309 I HN 0.186 nan 8.210 nan 0.000 0.413 310 Y N 0.692 121.016 120.300 0.041 0.000 2.176 310 Y HA -0.229 4.321 4.550 -0.000 0.000 0.291 310 Y C 2.633 178.542 175.900 0.015 0.000 1.122 310 Y CA 1.549 59.646 58.100 -0.006 0.000 1.128 310 Y CB -0.588 37.847 38.460 -0.041 0.000 1.005 310 Y HN 0.131 nan 8.280 nan 0.000 0.509 311 Q N 0.602 120.475 119.800 0.122 0.000 2.197 311 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 311 Q C 2.154 178.114 176.000 -0.067 0.000 0.993 311 Q CA 2.350 58.156 55.803 0.006 0.000 0.883 311 Q CB -0.389 28.386 28.738 0.063 0.000 0.916 311 Q HN 0.651 nan 8.270 nan 0.000 0.418 312 L N -0.551 120.662 121.223 -0.018 0.000 2.023 312 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 312 L C 2.541 179.432 176.870 0.035 0.000 1.073 312 L CA 0.943 55.785 54.840 0.004 0.000 0.745 312 L CB -0.801 41.272 42.059 0.024 0.000 0.900 312 L HN 0.167 nan 8.230 nan 0.000 0.435 313 A N -0.861 122.005 122.820 0.075 0.000 2.084 313 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 313 A C 2.369 179.881 177.584 -0.120 0.000 1.161 313 A CA 1.863 53.923 52.037 0.039 0.000 0.653 313 A CB -1.000 17.910 19.000 -0.150 0.000 0.802 313 A HN 0.544 nan 8.150 nan 0.000 0.457 314 C N -1.245 117.929 119.300 -0.211 0.000 2.587 314 C HA -0.001 4.459 4.460 -0.000 0.000 0.282 314 C C 2.806 177.775 174.990 -0.035 0.000 1.277 314 C CA 0.888 59.800 59.018 -0.177 0.000 1.702 314 C CB -0.898 26.674 27.740 -0.279 0.000 2.113 314 C HN 0.778 nan 8.230 nan 0.000 0.490 315 R N 1.122 121.619 120.500 -0.005 0.000 2.204 315 R HA -0.226 4.114 4.340 -0.000 0.000 0.253 315 R C 1.271 177.660 176.300 0.147 0.000 1.172 315 R CA 2.461 58.614 56.100 0.088 0.000 0.994 315 R CB -0.763 29.579 30.300 0.071 0.000 0.874 315 R HN 0.508 nan 8.270 nan 0.000 0.462 316 D N 0.602 121.070 120.400 0.113 0.000 2.077 316 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 316 D C 1.947 178.307 176.300 0.101 0.000 0.989 316 D CA 1.248 55.326 54.000 0.131 0.000 0.831 316 D CB -0.356 40.523 40.800 0.132 0.000 0.979 316 D HN 0.241 nan 8.370 nan 0.000 0.449 317 E N 0.528 120.765 120.200 0.063 0.000 2.070 317 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 317 E C 2.103 178.737 176.600 0.058 0.000 1.004 317 E CA 0.841 57.274 56.400 0.056 0.000 0.805 317 E CB -0.198 29.533 29.700 0.050 0.000 0.744 317 E HN 0.335 nan 8.360 nan 0.000 0.451 318 Q N 0.267 120.101 119.800 0.058 0.000 2.173 318 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 318 Q C 2.011 178.055 176.000 0.074 0.000 0.989 318 Q CA 1.314 57.152 55.803 0.058 0.000 0.872 318 Q CB -0.172 28.607 28.738 0.067 0.000 0.909 318 Q HN 0.465 nan 8.270 nan 0.000 0.420 319 E N -0.267 120.000 120.200 0.112 0.000 2.057 319 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 319 E C 1.858 178.507 176.600 0.081 0.000 0.969 319 E CA 0.318 56.793 56.400 0.125 0.000 0.812 319 E CB 0.202 30.030 29.700 0.214 0.000 0.777 319 E HN 0.092 nan 8.360 nan 0.000 0.455 320 Q N 0.910 120.757 119.800 0.079 0.000 2.197 320 Q HA -0.166 4.174 4.340 -0.000 0.000 0.211 320 Q C 1.775 177.802 176.000 0.044 0.000 0.993 320 Q CA 1.462 57.301 55.803 0.060 0.000 0.883 320 Q CB -0.260 28.517 28.738 0.064 0.000 0.916 320 Q HN 0.386 nan 8.270 nan 0.000 0.418 321 I N -0.449 120.145 120.570 0.041 0.000 3.793 321 I HA -0.027 4.143 4.170 -0.000 0.000 0.315 321 I C 1.723 177.852 176.117 0.019 0.000 1.275 321 I CA 0.280 61.596 61.300 0.027 0.000 1.214 321 I CB 0.112 38.125 38.000 0.021 0.000 1.018 321 I HN 0.263 nan 8.210 nan 0.000 0.439 322 E N -0.068 120.145 120.200 0.023 0.000 2.251 322 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 322 E C 1.877 178.478 176.600 0.001 0.000 0.964 322 E CA 0.288 56.694 56.400 0.010 0.000 0.868 322 E CB 0.378 30.087 29.700 0.015 0.000 0.828 322 E HN 0.240 nan 8.360 nan 0.000 0.481 323 L N 1.542 122.770 121.223 0.008 0.000 1.950 323 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 323 L C 2.525 179.396 176.870 0.001 0.000 1.079 323 L CA 1.509 56.348 54.840 -0.002 0.000 0.754 323 L CB -0.999 41.066 42.059 0.009 0.000 0.889 323 L HN 0.228 nan 8.230 nan 0.000 0.433 324 I N -0.951 119.627 120.570 0.012 0.000 2.502 324 I HA -0.371 3.799 4.170 -0.000 0.000 0.258 324 I C 2.625 178.745 176.117 0.006 0.000 1.172 324 I CA 1.049 62.357 61.300 0.013 0.000 1.430 324 I CB -0.000 38.013 38.000 0.021 0.000 1.086 324 I HN 0.257 nan 8.210 nan 0.000 0.440 325 R N 0.727 121.229 120.500 0.003 0.000 2.127 325 R HA 0.048 4.388 4.340 -0.000 0.000 0.217 325 R C 1.590 177.886 176.300 -0.007 0.000 1.074 325 R CA 1.128 57.227 56.100 -0.001 0.000 0.991 325 R CB -0.239 30.059 30.300 -0.002 0.000 0.895 325 R HN 0.418 nan 8.270 nan 0.000 0.450 326 G N 1.219 110.013 108.800 -0.010 0.000 2.175 326 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.265 326 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.265 326 G C -0.032 174.857 174.900 -0.019 0.000 0.979 326 G CA 0.818 45.908 45.100 -0.018 0.000 0.663 326 G HN 0.572 nan 8.290 nan 0.000 0.533 327 K N 0.000 120.391 120.400 -0.015 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 327 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 327 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543