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 2uyy_1_C DATA FIRST_RESID 262 DATA SEQUENCE SITPTDKKIG FLGLGLMGSG IVSNLLKMGH TVTVWNRTAE KCDLFIQEGA DATA SEQUENCE RLGRTPAEVV STCDITFACV SDPKAAKDLV LGPSGVLQGI RPGKCYVDMS DATA SEQUENCE TVDADTVTEL AQVIVSRGGR FLEAPVSGNQ QLSNDGMLVI LAAGDRGLYE DATA SEQUENCE DCSSCFQAMG KTSFFLGEVG NAAKMMLIVN MVQGSFMATI AEGLTLAQVT DATA SEQUENCE GQSQQTLLDI LNQGQLASIF LDQKCQNILQ GNFKPDFYLK YIQKDLRLAI DATA SEQUENCE ALGDAVNHPT PMAAAANEVY KRAKALDQSD NDMSAVYRAY IH 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 262 S HA 0.000 nan 4.470 nan 0.000 0.327 262 S C 0.000 174.592 174.600 -0.013 0.000 1.055 262 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 262 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 263 I N 3.713 124.277 120.570 -0.011 0.000 2.634 263 I HA 0.395 4.565 4.170 0.000 0.000 0.284 263 I C 0.803 176.902 176.117 -0.030 0.000 1.124 263 I CA 0.322 61.613 61.300 -0.015 0.000 1.417 263 I CB 1.233 39.231 38.000 -0.004 0.000 1.396 263 I HN 0.790 nan 8.210 nan 0.000 0.571 264 T N 6.378 120.910 114.554 -0.037 0.000 2.832 264 T HA 0.481 4.831 4.350 0.000 0.000 0.296 264 T C -2.241 172.408 174.700 -0.085 0.000 0.968 264 T CA -1.405 60.659 62.100 -0.059 0.000 1.107 264 T CB 0.960 69.799 68.868 -0.047 0.000 0.916 264 T HN 0.440 nan 8.240 nan 0.000 0.517 265 P HA 0.193 nan 4.420 nan 0.000 0.275 265 P C 0.235 177.447 177.300 -0.148 0.000 1.228 265 P CA -0.325 62.599 63.100 -0.293 0.000 0.786 265 P CB 0.480 31.816 31.700 -0.607 0.000 0.927 266 T N 0.951 115.483 114.554 -0.036 0.000 2.937 266 T HA -0.021 4.329 4.350 0.000 0.000 0.316 266 T C 0.967 175.676 174.700 0.016 0.000 1.079 266 T CA 0.175 62.290 62.100 0.025 0.000 1.131 266 T CB -0.228 68.691 68.868 0.086 0.000 1.000 266 T HN 0.254 nan 8.240 nan 0.000 0.549 267 D N 2.456 122.861 120.400 0.008 0.000 2.218 267 D HA 0.013 4.653 4.640 0.000 0.000 0.204 267 D C 0.720 177.038 176.300 0.030 0.000 0.976 267 D CA 1.158 55.164 54.000 0.010 0.000 0.853 267 D CB 0.031 40.833 40.800 0.004 0.000 0.939 267 D HN 0.560 nan 8.370 nan 0.000 0.481 268 K N 1.052 121.477 120.400 0.041 0.000 2.448 268 K HA 0.076 4.396 4.320 0.000 0.000 0.278 268 K C 0.165 176.805 176.600 0.067 0.000 1.009 268 K CA 0.143 56.455 56.287 0.042 0.000 0.995 268 K CB 0.638 33.155 32.500 0.028 0.000 0.917 268 K HN -0.080 nan 8.250 nan 0.000 0.481 269 K N 3.057 123.489 120.400 0.053 0.000 2.378 269 K HA 0.098 4.418 4.320 0.000 0.000 0.288 269 K C -0.231 176.417 176.600 0.079 0.000 1.057 269 K CA -0.123 56.204 56.287 0.067 0.000 0.971 269 K CB 0.358 32.888 32.500 0.050 0.000 0.975 269 K HN 0.283 nan 8.250 nan 0.000 0.475 270 I N 2.624 123.266 120.570 0.120 0.000 2.385 270 I HA 0.284 4.454 4.170 0.000 0.000 0.294 270 I C 0.897 177.118 176.117 0.173 0.000 0.988 270 I CA -0.433 60.964 61.300 0.161 0.000 1.265 270 I CB 1.183 39.316 38.000 0.222 0.000 1.388 270 I HN 0.618 nan 8.210 nan 0.000 0.480 271 G N 4.913 113.819 108.800 0.176 0.000 2.420 271 G HA2 0.642 4.602 3.960 0.000 0.000 0.331 271 G HA3 0.642 4.602 3.960 0.000 0.000 0.331 271 G C -1.743 173.338 174.900 0.301 0.000 1.168 271 G CA -0.294 44.921 45.100 0.191 0.000 0.936 271 G HN 0.334 nan 8.290 nan 0.000 0.479 272 F N 1.215 121.256 119.950 0.151 0.000 2.573 272 F HA 0.568 5.095 4.527 -0.001 0.000 0.316 272 F C -0.817 175.088 175.800 0.174 0.000 1.148 272 F CA -0.891 57.200 58.000 0.151 0.000 0.940 272 F CB 1.842 40.872 39.000 0.049 0.000 1.214 272 F HN 0.254 nan 8.300 nan 0.000 0.448 273 L N 5.396 126.591 121.223 -0.046 0.000 2.325 273 L HA 0.788 5.128 4.340 0.000 0.000 0.281 273 L C 0.025 177.013 176.870 0.197 0.000 1.004 273 L CA -1.017 53.974 54.840 0.251 0.000 0.823 273 L CB 1.605 43.790 42.059 0.210 0.000 1.236 273 L HN 0.890 nan 8.230 nan 0.000 0.415 274 G N 3.767 112.756 108.800 0.316 0.000 3.055 274 G HA2 -0.150 3.810 3.960 0.000 0.000 0.654 274 G HA3 -0.150 3.810 3.960 0.000 0.000 0.654 274 G C -0.700 174.357 174.900 0.262 0.000 1.134 274 G CA -0.882 44.352 45.100 0.224 0.000 1.049 274 G HN 0.553 nan 8.290 nan 0.000 0.458 275 L N 2.747 124.039 121.223 0.115 0.000 2.923 275 L HA 0.452 4.792 4.340 0.000 0.000 0.231 275 L C 1.615 178.545 176.870 0.099 0.000 1.300 275 L CA 0.034 54.897 54.840 0.038 0.000 1.184 275 L CB -0.048 41.959 42.059 -0.088 0.000 1.511 275 L HN 0.655 nan 8.230 nan 0.000 0.448 276 G N -0.365 108.529 108.800 0.157 0.000 2.504 276 G HA2 0.169 4.129 3.960 0.000 0.000 0.257 276 G HA3 0.169 4.129 3.960 0.000 0.000 0.257 276 G C 0.783 175.795 174.900 0.187 0.000 1.451 276 G CA -0.521 44.696 45.100 0.193 0.000 1.059 276 G HN 0.152 nan 8.290 nan 0.000 0.550 277 L N -0.627 120.728 121.223 0.219 0.000 2.012 277 L HA -0.068 4.272 4.340 0.000 0.000 0.210 277 L C 2.877 179.837 176.870 0.150 0.000 1.073 277 L CA 1.864 56.785 54.840 0.136 0.000 0.748 277 L CB -0.296 41.793 42.059 0.050 0.000 0.891 277 L HN 0.335 nan 8.230 nan 0.000 0.431 278 M N -1.772 117.951 119.600 0.205 0.000 2.216 278 M HA 0.075 4.555 4.480 0.000 0.000 0.264 278 M C 2.315 178.685 176.300 0.117 0.000 1.080 278 M CA 1.362 56.767 55.300 0.175 0.000 1.153 278 M CB -1.937 30.792 32.600 0.215 0.000 1.356 278 M HN 0.325 nan 8.290 nan 0.000 0.432 279 G N 0.001 108.896 108.800 0.158 0.000 2.440 279 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 279 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 279 G C 1.778 176.549 174.900 -0.214 0.000 1.154 279 G CA 1.536 46.702 45.100 0.109 0.000 0.767 279 G HN 0.493 nan 8.290 nan 0.000 0.552 280 S N 0.574 116.239 115.700 -0.057 0.000 2.365 280 S HA -0.058 4.412 4.470 0.000 0.000 0.225 280 S C 2.514 177.146 174.600 0.054 0.000 1.039 280 S CA 2.139 60.348 58.200 0.015 0.000 1.033 280 S CB -0.805 62.538 63.200 0.238 0.000 0.887 280 S HN 0.480 nan 8.310 nan 0.000 0.447 281 G N 0.991 109.808 108.800 0.029 0.000 2.408 281 G HA2 -0.052 3.908 3.960 0.000 0.000 0.217 281 G HA3 -0.052 3.908 3.960 0.000 0.000 0.217 281 G C 1.447 176.306 174.900 -0.069 0.000 1.150 281 G CA 0.809 45.920 45.100 0.017 0.000 0.776 281 G HN 0.578 nan 8.290 nan 0.000 0.542 282 I N 0.375 120.842 120.570 -0.171 0.000 2.179 282 I HA -0.172 3.998 4.170 0.000 0.000 0.242 282 I C 2.774 178.649 176.117 -0.403 0.000 1.088 282 I CA 0.613 61.744 61.300 -0.281 0.000 1.357 282 I CB -0.262 37.535 38.000 -0.338 0.000 1.051 282 I HN 0.023 nan 8.210 nan 0.000 0.409 283 V N 0.055 119.616 119.914 -0.589 0.000 2.343 283 V HA -0.278 3.842 4.120 0.000 0.000 0.247 283 V C 2.543 178.555 176.094 -0.136 0.000 1.051 283 V CA 2.109 64.093 62.300 -0.526 0.000 1.036 283 V CB -0.573 30.757 31.823 -0.822 0.000 0.654 283 V HN 0.373 nan 8.190 nan 0.000 0.451 284 S N 0.463 116.191 115.700 0.045 0.000 2.365 284 S HA -0.230 4.240 4.470 0.000 0.000 0.225 284 S C 1.875 176.498 174.600 0.037 0.000 1.039 284 S CA 1.784 60.060 58.200 0.127 0.000 1.033 284 S CB -0.493 62.784 63.200 0.128 0.000 0.887 284 S HN 0.638 nan 8.310 nan 0.000 0.447 285 N N 1.207 119.900 118.700 -0.012 0.000 2.188 285 N HA 0.040 4.780 4.740 0.000 0.000 0.184 285 N C 1.742 177.254 175.510 0.003 0.000 1.018 285 N CA 0.719 53.764 53.050 -0.008 0.000 0.858 285 N CB -0.369 38.103 38.487 -0.025 0.000 0.989 285 N HN 0.340 nan 8.380 nan 0.000 0.426 286 L N 0.940 122.128 121.223 -0.060 0.000 2.046 286 L HA -0.136 4.204 4.340 0.000 0.000 0.208 286 L C 2.298 179.260 176.870 0.153 0.000 1.077 286 L CA 0.930 55.754 54.840 -0.027 0.000 0.747 286 L CB -0.416 41.508 42.059 -0.224 0.000 0.896 286 L HN 0.112 nan 8.230 nan 0.000 0.432 287 L N -0.572 120.698 121.223 0.078 0.000 2.056 287 L HA -0.212 4.128 4.340 0.000 0.000 0.207 287 L C 2.620 179.533 176.870 0.072 0.000 1.078 287 L CA 1.280 56.175 54.840 0.092 0.000 0.749 287 L CB -0.491 41.622 42.059 0.091 0.000 0.901 287 L HN 0.161 nan 8.230 nan 0.000 0.433 288 K N -0.414 120.021 120.400 0.057 0.000 2.074 288 K HA -0.177 4.143 4.320 0.000 0.000 0.209 288 K C 1.693 178.313 176.600 0.032 0.000 1.048 288 K CA 1.334 57.643 56.287 0.036 0.000 0.926 288 K CB -0.089 32.428 32.500 0.028 0.000 0.713 288 K HN 0.188 nan 8.250 nan 0.000 0.444 289 M N -0.624 119.012 119.600 0.061 0.000 2.568 289 M HA 0.117 4.597 4.480 0.000 0.000 0.226 289 M C 0.761 177.016 176.300 -0.075 0.000 1.148 289 M CA 0.501 55.818 55.300 0.028 0.000 1.007 289 M CB 0.237 32.895 32.600 0.096 0.000 1.651 289 M HN 0.427 nan 8.290 nan 0.000 0.488 290 G N 0.337 109.110 108.800 -0.046 0.000 2.134 290 G HA2 -0.214 3.746 3.960 0.000 0.000 0.209 290 G HA3 -0.214 3.746 3.960 0.000 0.000 0.209 290 G C -0.242 174.561 174.900 -0.160 0.000 0.993 290 G CA -0.234 44.802 45.100 -0.106 0.000 0.669 290 G HN 0.531 nan 8.290 nan 0.000 0.519 291 H N 0.443 119.516 119.070 0.004 0.000 2.551 291 H HA 0.545 5.102 4.556 0.000 0.000 0.358 291 H C 0.589 175.932 175.328 0.026 0.000 1.151 291 H CA 0.808 56.864 56.048 0.013 0.000 1.374 291 H CB 0.911 30.679 29.762 0.011 0.000 1.473 291 H HN 0.084 nan 8.280 nan 0.000 0.574 292 T N 3.314 117.959 114.554 0.152 0.000 2.729 292 T HA 0.351 4.701 4.350 0.000 0.000 0.296 292 T C -0.484 174.296 174.700 0.132 0.000 0.928 292 T CA -0.504 61.664 62.100 0.113 0.000 1.045 292 T CB -0.180 68.737 68.868 0.081 0.000 0.902 292 T HN 0.206 nan 8.240 nan 0.000 0.500 293 V N 3.905 123.891 119.914 0.120 0.000 2.588 293 V HA 0.485 4.605 4.120 0.000 0.000 0.304 293 V C 0.157 176.324 176.094 0.121 0.000 1.042 293 V CA -0.926 61.449 62.300 0.126 0.000 0.877 293 V CB 2.291 34.174 31.823 0.101 0.000 0.996 293 V HN 0.833 nan 8.190 nan 0.000 0.425 294 T N 4.238 118.875 114.554 0.138 0.000 2.779 294 T HA 0.617 4.967 4.350 0.000 0.000 0.280 294 T C -0.241 174.568 174.700 0.181 0.000 0.987 294 T CA -0.418 61.767 62.100 0.142 0.000 0.966 294 T CB 1.478 70.421 68.868 0.125 0.000 0.933 294 T HN 0.748 nan 8.240 nan 0.000 0.442 295 V N 1.179 121.199 119.914 0.177 0.000 2.769 295 V HA 0.934 5.054 4.120 0.000 0.000 0.312 295 V C -1.152 175.109 176.094 0.279 0.000 1.058 295 V CA -1.150 61.270 62.300 0.199 0.000 0.952 295 V CB 1.844 33.707 31.823 0.067 0.000 1.019 295 V HN 0.986 nan 8.190 nan 0.000 0.445 296 W N 3.548 124.903 121.300 0.092 0.000 3.217 296 W HA 0.770 5.430 4.660 -0.000 0.000 0.323 296 W C -1.421 175.149 176.519 0.085 0.000 1.216 296 W CA -0.379 57.014 57.345 0.080 0.000 1.194 296 W CB 1.914 31.416 29.460 0.070 0.000 1.397 296 W HN 0.928 nan 8.180 nan 0.000 0.537 297 N N 2.672 120.686 118.700 -1.143 0.000 2.367 297 N HA 0.255 4.995 4.740 0.000 0.000 0.278 297 N C 0.600 175.072 175.510 -1.728 0.000 1.117 297 N CA -0.578 51.748 53.050 -1.206 0.000 0.867 297 N CB 1.853 40.077 38.487 -0.437 0.000 1.649 297 N HN 0.585 nan 8.380 nan 0.000 0.479 298 R N 0.819 120.474 120.500 -1.409 0.000 2.119 298 R HA -0.063 4.277 4.340 0.000 0.000 0.246 298 R C -0.200 175.901 176.300 -0.331 0.000 1.146 298 R CA 1.504 57.220 56.100 -0.639 0.000 0.962 298 R CB -0.350 29.851 30.300 -0.165 0.000 0.863 298 R HN 0.560 nan 8.270 nan 0.000 0.442 299 T N 0.438 114.824 114.554 -0.281 0.000 2.723 299 T HA 0.323 4.673 4.350 0.000 0.000 0.297 299 T C 0.694 175.283 174.700 -0.184 0.000 0.925 299 T CA 0.091 62.095 62.100 -0.160 0.000 1.030 299 T CB 1.590 70.404 68.868 -0.090 0.000 0.905 299 T HN 0.397 nan 8.240 nan 0.000 0.502 300 A N 3.514 126.256 122.820 -0.130 0.000 1.940 300 A HA -0.086 4.234 4.320 0.000 0.000 0.219 300 A C 2.329 179.887 177.584 -0.044 0.000 1.176 300 A CA 1.470 53.450 52.037 -0.096 0.000 0.631 300 A CB -0.392 18.591 19.000 -0.030 0.000 0.814 300 A HN 0.688 nan 8.150 nan 0.000 0.446 301 E N 0.062 120.247 120.200 -0.026 0.000 2.160 301 E HA -0.172 4.178 4.350 0.000 0.000 0.195 301 E C 1.927 178.540 176.600 0.021 0.000 0.991 301 E CA 1.289 57.689 56.400 0.001 0.000 0.810 301 E CB -0.401 29.299 29.700 -0.000 0.000 0.742 301 E HN 0.636 nan 8.360 nan 0.000 0.466 302 K N -0.280 120.132 120.400 0.021 0.000 2.362 302 K HA -0.017 4.303 4.320 0.000 0.000 0.200 302 K C 2.157 178.871 176.600 0.189 0.000 1.046 302 K CA 0.836 57.174 56.287 0.084 0.000 0.952 302 K CB -0.448 32.092 32.500 0.066 0.000 0.753 302 K HN 0.363 nan 8.250 nan 0.000 0.466 303 C N 1.170 120.550 119.300 0.133 0.000 2.468 303 C HA -0.025 4.435 4.460 0.000 0.000 0.277 303 C C 1.913 177.039 174.990 0.228 0.000 1.400 303 C CA 0.122 59.274 59.018 0.223 0.000 1.770 303 C CB -0.602 27.204 27.740 0.109 0.000 1.905 303 C HN 0.438 nan 8.230 nan 0.000 0.519 304 D N 1.493 121.958 120.400 0.109 0.000 2.133 304 D HA -0.127 4.513 4.640 0.000 0.000 0.195 304 D C 1.959 178.254 176.300 -0.009 0.000 0.997 304 D CA 1.199 55.226 54.000 0.046 0.000 0.840 304 D CB -0.444 40.364 40.800 0.013 0.000 0.947 304 D HN 0.439 nan 8.370 nan 0.000 0.452 305 L N -0.652 120.501 121.223 -0.117 0.000 2.201 305 L HA -0.100 4.240 4.340 0.000 0.000 0.212 305 L C 2.097 178.726 176.870 -0.403 0.000 1.105 305 L CA 0.669 55.312 54.840 -0.328 0.000 0.775 305 L CB -0.281 41.456 42.059 -0.537 0.000 0.913 305 L HN -0.010 nan 8.230 nan 0.000 0.440 306 F N -1.091 118.858 119.950 -0.002 0.000 2.317 306 F HA -0.055 4.472 4.527 -0.001 0.000 0.293 306 F C 2.187 177.994 175.800 0.011 0.000 1.085 306 F CA 0.213 58.213 58.000 -0.001 0.000 1.390 306 F CB -0.299 38.699 39.000 -0.004 0.000 1.077 306 F HN -0.117 nan 8.300 nan 0.000 0.517 307 I N 0.643 121.320 120.570 0.179 0.000 2.264 307 I HA -0.311 3.859 4.170 0.000 0.000 0.248 307 I C 2.279 178.431 176.117 0.059 0.000 1.111 307 I CA 1.545 62.910 61.300 0.109 0.000 1.382 307 I CB -1.002 37.051 38.000 0.087 0.000 1.060 307 I HN 0.205 nan 8.210 nan 0.000 0.418 308 Q N -0.189 119.623 119.800 0.020 0.000 2.119 308 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 308 Q C 1.769 177.767 176.000 -0.003 0.000 0.972 308 Q CA 1.293 57.092 55.803 -0.007 0.000 0.847 308 Q CB -0.159 28.553 28.738 -0.043 0.000 0.903 308 Q HN 0.571 nan 8.270 nan 0.000 0.433 309 E N -0.919 119.281 120.200 0.000 0.000 2.511 309 E HA 0.027 4.377 4.350 0.000 0.000 0.196 309 E C 0.567 177.198 176.600 0.051 0.000 1.066 309 E CA 0.338 56.749 56.400 0.018 0.000 0.871 309 E CB 0.398 30.111 29.700 0.022 0.000 0.863 309 E HN 0.502 nan 8.360 nan 0.000 0.520 310 G N 0.755 109.592 108.800 0.061 0.000 2.154 310 G HA2 -0.200 3.760 3.960 0.000 0.000 0.186 310 G HA3 -0.200 3.760 3.960 0.000 0.000 0.186 310 G C 0.244 175.193 174.900 0.082 0.000 1.000 310 G CA -0.165 44.973 45.100 0.062 0.000 0.664 310 G HN 0.407 nan 8.290 nan 0.000 0.513 311 A N 0.050 122.937 122.820 0.112 0.000 2.322 311 A HA 0.792 5.112 4.320 0.000 0.000 0.269 311 A C 0.694 178.341 177.584 0.106 0.000 1.094 311 A CA -0.114 51.995 52.037 0.120 0.000 0.807 311 A CB 0.514 19.607 19.000 0.155 0.000 1.047 311 A HN 0.455 nan 8.150 nan 0.000 0.487 312 R N 0.105 120.666 120.500 0.102 0.000 2.459 312 R HA 0.397 4.737 4.340 0.000 0.000 0.281 312 R C -1.135 175.234 176.300 0.114 0.000 1.050 312 R CA -0.663 55.494 56.100 0.096 0.000 1.055 312 R CB 0.842 31.194 30.300 0.087 0.000 1.045 312 R HN 0.585 nan 8.270 nan 0.000 0.495 313 L N 2.792 124.081 121.223 0.109 0.000 2.257 313 L HA 0.401 4.742 4.340 0.000 0.000 0.290 313 L C -0.154 176.801 176.870 0.143 0.000 1.044 313 L CA 0.190 55.106 54.840 0.128 0.000 0.810 313 L CB 1.326 43.451 42.059 0.110 0.000 1.193 313 L HN 0.685 nan 8.230 nan 0.000 0.425 314 G N 4.249 113.165 108.800 0.193 0.000 2.400 314 G HA2 0.325 4.285 3.960 0.000 0.000 0.301 314 G HA3 0.325 4.285 3.960 0.000 0.000 0.301 314 G C 0.454 175.516 174.900 0.268 0.000 1.154 314 G CA -0.552 44.667 45.100 0.198 0.000 0.852 314 G HN 0.663 nan 8.290 nan 0.000 0.511 315 R N -0.090 120.518 120.500 0.179 0.000 2.112 315 R HA 0.086 4.426 4.340 0.000 0.000 0.216 315 R C 1.099 177.509 176.300 0.183 0.000 1.080 315 R CA 1.234 57.449 56.100 0.192 0.000 0.996 315 R CB -0.262 30.101 30.300 0.105 0.000 0.902 315 R HN 0.693 nan 8.270 nan 0.000 0.449 316 T N -3.428 111.102 114.554 -0.040 0.000 2.864 316 T HA 0.344 4.694 4.350 0.000 0.000 0.299 316 T C -2.529 171.830 174.700 -0.568 0.000 1.166 316 T CA -1.850 60.033 62.100 -0.362 0.000 1.007 316 T CB 2.808 71.552 68.868 -0.206 0.000 1.219 316 T HN -0.301 nan 8.240 nan 0.000 0.506 317 P HA -0.078 nan 4.420 nan 0.000 0.215 317 P C 1.752 178.871 177.300 -0.300 0.000 1.157 317 P CA 2.003 64.741 63.100 -0.604 0.000 0.874 317 P CB -0.316 30.990 31.700 -0.656 0.000 0.790 318 A N -0.277 122.387 122.820 -0.259 0.000 1.892 318 A HA -0.281 4.039 4.320 0.000 0.000 0.218 318 A C 2.236 179.752 177.584 -0.113 0.000 1.188 318 A CA 2.142 54.082 52.037 -0.162 0.000 0.631 318 A CB -1.436 17.483 19.000 -0.134 0.000 0.822 318 A HN 0.165 nan 8.150 nan 0.000 0.447 319 E N -0.772 119.365 120.200 -0.106 0.000 2.106 319 E HA -0.067 4.283 4.350 0.000 0.000 0.192 319 E C 1.970 178.550 176.600 -0.033 0.000 0.984 319 E CA 1.006 57.373 56.400 -0.054 0.000 0.806 319 E CB -0.120 29.561 29.700 -0.032 0.000 0.750 319 E HN 0.367 nan 8.360 nan 0.000 0.458 320 V N 0.107 119.993 119.914 -0.046 0.000 2.295 320 V HA -0.249 3.871 4.120 0.000 0.000 0.246 320 V C 2.212 178.305 176.094 -0.002 0.000 1.049 320 V CA 1.412 63.713 62.300 0.002 0.000 1.024 320 V CB -0.382 31.456 31.823 0.025 0.000 0.648 320 V HN 0.169 nan 8.190 nan 0.000 0.447 321 V N -0.649 119.247 119.914 -0.031 0.000 2.343 321 V HA -0.261 3.859 4.120 0.000 0.000 0.247 321 V C 2.639 178.720 176.094 -0.021 0.000 1.051 321 V CA 2.347 64.633 62.300 -0.023 0.000 1.036 321 V CB -0.645 31.146 31.823 -0.053 0.000 0.654 321 V HN 0.557 nan 8.190 nan 0.000 0.451 322 S N -0.623 115.060 115.700 -0.030 0.000 2.382 322 S HA -0.196 4.274 4.470 0.000 0.000 0.228 322 S C 2.056 176.652 174.600 -0.007 0.000 1.027 322 S CA 2.153 60.340 58.200 -0.022 0.000 0.991 322 S CB -0.270 62.914 63.200 -0.026 0.000 0.823 322 S HN 0.723 nan 8.310 nan 0.000 0.469 323 T N 0.560 115.115 114.554 0.002 0.000 2.985 323 T HA 0.114 4.464 4.350 0.000 0.000 0.266 323 T C 0.805 175.517 174.700 0.020 0.000 1.076 323 T CA 0.486 62.595 62.100 0.014 0.000 1.135 323 T CB -0.130 68.753 68.868 0.026 0.000 0.890 323 T HN 0.379 nan 8.240 nan 0.000 0.480 324 C N 1.566 120.877 119.300 0.019 0.000 2.401 324 C HA 0.410 4.870 4.460 0.000 0.000 0.356 324 C C 1.408 176.401 174.990 0.006 0.000 1.192 324 C CA -0.996 58.036 59.018 0.024 0.000 2.028 324 C CB 1.655 29.418 27.740 0.038 0.000 2.344 324 C HN 0.445 nan 8.230 nan 0.000 0.525 325 D N 0.248 120.649 120.400 0.002 0.000 2.259 325 D HA 0.164 4.804 4.640 0.000 0.000 0.216 325 D C 0.098 176.369 176.300 -0.049 0.000 0.961 325 D CA 1.308 55.299 54.000 -0.015 0.000 0.878 325 D CB 0.315 41.111 40.800 -0.007 0.000 1.009 325 D HN 0.462 nan 8.370 nan 0.000 0.490 326 I N 0.973 121.496 120.570 -0.078 0.000 2.436 326 I HA 0.191 4.361 4.170 0.000 0.000 0.289 326 I C -0.636 175.341 176.117 -0.233 0.000 1.010 326 I CA -0.279 60.897 61.300 -0.208 0.000 1.098 326 I CB 2.340 40.156 38.000 -0.308 0.000 1.266 326 I HN -0.347 nan 8.210 nan 0.000 0.434 327 T N 6.016 120.408 114.554 -0.271 0.000 2.786 327 T HA 0.546 4.896 4.350 0.000 0.000 0.283 327 T C -0.514 173.915 174.700 -0.452 0.000 0.992 327 T CA -0.343 61.648 62.100 -0.182 0.000 0.954 327 T CB 0.587 69.472 68.868 0.028 0.000 0.934 327 T HN 0.106 nan 8.240 nan 0.000 0.440 328 F N 1.906 121.696 119.950 -0.268 0.000 2.399 328 F HA 0.687 5.213 4.527 -0.000 0.000 0.334 328 F C 0.650 175.987 175.800 -0.772 0.000 1.097 328 F CA -0.879 56.812 58.000 -0.516 0.000 1.076 328 F CB 1.102 39.861 39.000 -0.402 0.000 1.162 328 F HN 0.575 nan 8.300 nan 0.000 0.495 329 A N 1.706 124.208 122.820 -0.529 0.000 2.371 329 A HA 0.648 4.968 4.320 0.000 0.000 0.311 329 A C -1.404 176.023 177.584 -0.262 0.000 1.068 329 A CA -0.597 51.214 52.037 -0.377 0.000 0.744 329 A CB 1.418 20.363 19.000 -0.092 0.000 1.239 329 A HN 0.903 nan 8.150 nan 0.000 0.435 330 C N 4.011 123.220 119.300 -0.151 0.000 3.123 330 C HA 0.622 5.082 4.460 0.000 0.000 0.284 330 C C -0.196 174.850 174.990 0.093 0.000 1.076 330 C CA -0.028 59.005 59.018 0.024 0.000 1.416 330 C CB -1.180 26.667 27.740 0.178 0.000 1.841 330 C HN 1.227 nan 8.230 nan 0.000 0.501 331 V N 3.263 123.221 119.914 0.073 0.000 3.204 331 V HA 0.808 4.928 4.120 0.000 0.000 0.316 331 V C 1.052 177.161 176.094 0.025 0.000 1.160 331 V CA 0.387 62.743 62.300 0.092 0.000 1.044 331 V CB 1.418 33.316 31.823 0.125 0.000 1.136 331 V HN 0.691 nan 8.190 nan 0.000 0.455 332 S N -0.152 115.576 115.700 0.047 0.000 2.336 332 S HA 0.052 4.522 4.470 0.000 0.000 0.216 332 S C 0.454 175.020 174.600 -0.058 0.000 1.032 332 S CA 0.863 59.048 58.200 -0.024 0.000 0.973 332 S CB -0.470 62.843 63.200 0.188 0.000 0.888 332 S HN 0.870 nan 8.310 nan 0.000 0.455 333 D N 1.508 121.919 120.400 0.019 0.000 2.392 333 D HA 0.464 5.104 4.640 0.000 0.000 0.246 333 D C -1.974 174.344 176.300 0.030 0.000 1.013 333 D CA -2.285 51.729 54.000 0.024 0.000 0.993 333 D CB 1.092 41.917 40.800 0.042 0.000 1.219 333 D HN -0.077 nan 8.370 nan 0.000 0.538 334 P HA -0.158 nan 4.420 nan 0.000 0.215 334 P C 1.253 178.576 177.300 0.038 0.000 1.157 334 P CA 1.620 64.741 63.100 0.035 0.000 0.868 334 P CB 0.439 32.154 31.700 0.026 0.000 0.788 335 K N -0.243 120.177 120.400 0.034 0.000 2.074 335 K HA -0.194 4.126 4.320 0.000 0.000 0.209 335 K C 1.973 178.601 176.600 0.046 0.000 1.048 335 K CA 1.827 58.135 56.287 0.035 0.000 0.926 335 K CB -0.664 31.855 32.500 0.031 0.000 0.713 335 K HN -0.015 nan 8.250 nan 0.000 0.444 336 A N 0.791 123.645 122.820 0.057 0.000 1.898 336 A HA -0.033 4.287 4.320 0.000 0.000 0.216 336 A C 2.312 179.948 177.584 0.087 0.000 1.181 336 A CA 1.668 53.751 52.037 0.077 0.000 0.620 336 A CB -0.742 18.310 19.000 0.086 0.000 0.819 336 A HN 0.491 nan 8.150 nan 0.000 0.442 337 A N -0.071 122.799 122.820 0.083 0.000 1.877 337 A HA -0.169 4.151 4.320 0.000 0.000 0.216 337 A C 2.124 179.762 177.584 0.089 0.000 1.186 337 A CA 1.861 53.961 52.037 0.106 0.000 0.620 337 A CB -0.444 18.623 19.000 0.111 0.000 0.822 337 A HN 0.526 nan 8.150 nan 0.000 0.443 338 K N -0.800 119.634 120.400 0.057 0.000 2.057 338 K HA -0.181 4.139 4.320 0.000 0.000 0.207 338 K C 1.848 178.458 176.600 0.016 0.000 1.049 338 K CA 1.541 57.844 56.287 0.028 0.000 0.931 338 K CB -0.223 32.286 32.500 0.016 0.000 0.714 338 K HN 0.498 nan 8.250 nan 0.000 0.440 339 D N 0.826 121.244 120.400 0.030 0.000 2.144 339 D HA -0.147 4.493 4.640 0.000 0.000 0.200 339 D C 1.755 178.066 176.300 0.017 0.000 0.978 339 D CA 0.554 54.569 54.000 0.025 0.000 0.833 339 D CB 0.038 40.864 40.800 0.045 0.000 0.961 339 D HN -0.027 nan 8.370 nan 0.000 0.470 340 L N -0.262 120.986 121.223 0.041 0.000 2.079 340 L HA -0.100 4.240 4.340 0.000 0.000 0.210 340 L C 2.134 178.968 176.870 -0.061 0.000 1.081 340 L CA 1.311 56.163 54.840 0.020 0.000 0.752 340 L CB -0.259 41.859 42.059 0.097 0.000 0.896 340 L HN 0.001 nan 8.230 nan 0.000 0.433 341 V N -1.088 118.790 119.914 -0.059 0.000 2.379 341 V HA -0.145 3.975 4.120 0.000 0.000 0.243 341 V C 2.096 178.116 176.094 -0.122 0.000 1.035 341 V CA 1.590 63.804 62.300 -0.143 0.000 1.035 341 V CB -0.207 31.530 31.823 -0.144 0.000 0.673 341 V HN 0.362 nan 8.190 nan 0.000 0.457 342 L N -0.342 120.836 121.223 -0.076 0.000 2.554 342 L HA 0.357 4.697 4.340 0.000 0.000 0.225 342 L C 1.488 178.326 176.870 -0.052 0.000 1.104 342 L CA 0.231 55.032 54.840 -0.065 0.000 0.866 342 L CB -0.376 41.654 42.059 -0.048 0.000 1.047 342 L HN 0.398 nan 8.230 nan 0.000 0.468 343 G N 0.660 109.433 108.800 -0.046 0.000 2.621 343 G HA2 0.290 4.250 3.960 0.000 0.000 0.271 343 G HA3 0.290 4.250 3.960 0.000 0.000 0.271 343 G C -2.425 172.447 174.900 -0.047 0.000 1.236 343 G CA -0.795 44.286 45.100 -0.033 0.000 0.958 343 G HN -0.115 nan 8.290 nan 0.000 0.512 344 P HA 0.149 nan 4.420 nan 0.000 0.268 344 P C 0.111 177.375 177.300 -0.060 0.000 1.204 344 P CA 0.228 63.306 63.100 -0.037 0.000 0.768 344 P CB 1.123 32.813 31.700 -0.016 0.000 0.842 345 S N -0.380 115.276 115.700 -0.074 0.000 3.445 345 S HA -0.161 4.309 4.470 0.000 0.000 0.319 345 S C 0.994 175.489 174.600 -0.175 0.000 1.209 345 S CA 1.082 59.215 58.200 -0.111 0.000 0.934 345 S CB -2.168 60.972 63.200 -0.101 0.000 0.999 345 S HN 0.973 nan 8.310 nan 0.000 0.582 346 G N 0.269 108.977 108.800 -0.153 0.000 2.588 346 G HA2 0.469 4.429 3.960 0.000 0.000 0.281 346 G HA3 0.469 4.429 3.960 0.000 0.000 0.281 346 G C 0.992 175.771 174.900 -0.203 0.000 1.236 346 G CA -0.189 44.799 45.100 -0.187 0.000 0.969 346 G HN 0.353 nan 8.290 nan 0.000 0.504 347 V N 0.070 119.843 119.914 -0.234 0.000 2.324 347 V HA -0.186 3.934 4.120 0.000 0.000 0.250 347 V C 2.841 178.792 176.094 -0.237 0.000 1.060 347 V CA 1.853 63.987 62.300 -0.276 0.000 1.042 347 V CB -0.766 30.770 31.823 -0.477 0.000 0.650 347 V HN 0.495 nan 8.190 nan 0.000 0.450 348 L N -0.058 121.037 121.223 -0.213 0.000 2.042 348 L HA -0.231 4.109 4.340 0.000 0.000 0.210 348 L C 2.526 179.323 176.870 -0.122 0.000 1.076 348 L CA 1.920 56.662 54.840 -0.164 0.000 0.749 348 L CB -0.660 41.319 42.059 -0.134 0.000 0.893 348 L HN 0.372 nan 8.230 nan 0.000 0.432 349 Q N -1.213 118.518 119.800 -0.114 0.000 2.364 349 Q HA -0.109 4.231 4.340 0.000 0.000 0.209 349 Q C 1.768 177.719 176.000 -0.083 0.000 0.977 349 Q CA 1.048 56.798 55.803 -0.089 0.000 0.885 349 Q CB -0.310 28.377 28.738 -0.085 0.000 0.941 349 Q HN 0.674 nan 8.270 nan 0.000 0.464 350 G N -0.454 108.287 108.800 -0.098 0.000 3.020 350 G HA2 0.111 4.071 3.960 0.000 0.000 0.217 350 G HA3 0.111 4.071 3.960 0.000 0.000 0.217 350 G C 0.511 175.370 174.900 -0.067 0.000 1.144 350 G CA -0.327 44.725 45.100 -0.080 0.000 0.760 350 G HN 0.058 nan 8.290 nan 0.000 0.548 351 I N 1.949 122.473 120.570 -0.077 0.000 2.529 351 I HA 0.361 4.531 4.170 0.000 0.000 0.284 351 I C 0.467 176.559 176.117 -0.041 0.000 1.082 351 I CA -0.015 61.249 61.300 -0.060 0.000 1.406 351 I CB 0.650 38.606 38.000 -0.074 0.000 1.405 351 I HN 0.356 nan 8.210 nan 0.000 0.548 352 R N 5.476 125.960 120.500 -0.027 0.000 2.752 352 R HA 0.613 4.953 4.340 0.000 0.000 0.271 352 R C -3.092 173.202 176.300 -0.011 0.000 1.026 352 R CA -1.957 54.131 56.100 -0.020 0.000 0.901 352 R CB 0.456 30.744 30.300 -0.019 0.000 1.243 352 R HN 0.120 nan 8.270 nan 0.000 0.463 353 P HA 0.042 nan 4.420 nan 0.000 0.262 353 P C 0.469 177.768 177.300 -0.002 0.000 1.182 353 P CA 1.630 64.729 63.100 -0.002 0.000 0.761 353 P CB 0.684 32.382 31.700 -0.002 0.000 0.795 354 G N 2.144 110.945 108.800 0.001 0.000 2.436 354 G HA2 -0.161 3.799 3.960 0.000 0.000 0.204 354 G HA3 -0.161 3.799 3.960 0.000 0.000 0.204 354 G C -0.112 174.786 174.900 -0.002 0.000 1.026 354 G CA -0.475 44.625 45.100 -0.001 0.000 0.658 354 G HN 0.463 nan 8.290 nan 0.000 0.499 355 K N 0.730 121.130 120.400 -0.001 0.000 2.270 355 K HA 0.638 4.958 4.320 0.000 0.000 0.276 355 K C -0.159 176.448 176.600 0.011 0.000 1.023 355 K CA -0.177 56.109 56.287 -0.002 0.000 0.955 355 K CB 1.215 33.711 32.500 -0.006 0.000 0.975 355 K HN 0.340 nan 8.250 nan 0.000 0.471 356 C N 2.384 121.682 119.300 -0.002 0.000 2.455 356 C HA 0.445 4.905 4.460 0.000 0.000 0.320 356 C C -0.820 174.172 174.990 0.002 0.000 1.226 356 C CA -0.894 58.119 59.018 -0.008 0.000 1.569 356 C CB 0.137 27.829 27.740 -0.080 0.000 2.200 356 C HN 0.762 nan 8.230 nan 0.000 0.491 357 Y N 1.915 122.130 120.300 -0.142 0.000 2.391 357 Y HA 0.686 5.236 4.550 -0.000 0.000 0.341 357 Y C -0.828 174.860 175.900 -0.353 0.000 0.965 357 Y CA -0.725 57.260 58.100 -0.192 0.000 1.067 357 Y CB 1.357 39.804 38.460 -0.022 0.000 1.199 357 Y HN 0.456 nan 8.280 nan 0.000 0.450 358 V N 6.052 125.457 119.914 -0.849 0.000 2.349 358 V HA 0.225 4.345 4.120 0.000 0.000 0.284 358 V C -0.830 174.794 176.094 -0.785 0.000 1.014 358 V CA -0.844 61.022 62.300 -0.724 0.000 0.826 358 V CB 1.262 32.772 31.823 -0.520 0.000 1.009 358 V HN 0.691 nan 8.190 nan 0.000 0.431 359 D N 4.890 124.846 120.400 -0.739 0.000 2.313 359 D HA 0.381 5.021 4.640 0.000 0.000 0.239 359 D C 0.625 176.829 176.300 -0.160 0.000 1.142 359 D CA -0.197 53.553 54.000 -0.417 0.000 0.847 359 D CB 1.552 42.315 40.800 -0.062 0.000 1.082 359 D HN 0.470 nan 8.370 nan 0.000 0.480 360 M N 1.066 120.614 119.600 -0.087 0.000 2.371 360 M HA 0.096 4.576 4.480 0.000 0.000 0.246 360 M C 0.607 176.919 176.300 0.020 0.000 1.103 360 M CA -0.245 55.062 55.300 0.012 0.000 1.010 360 M CB 0.341 32.990 32.600 0.082 0.000 1.457 360 M HN 0.087 nan 8.290 nan 0.000 0.486 361 S N 1.262 116.967 115.700 0.008 0.000 2.579 361 S HA 0.100 4.570 4.470 0.000 0.000 0.275 361 S C 0.487 175.092 174.600 0.008 0.000 1.345 361 S CA -0.007 58.197 58.200 0.007 0.000 1.031 361 S CB 0.656 63.871 63.200 0.025 0.000 0.892 361 S HN 0.206 nan 8.310 nan 0.000 0.529 362 T N 3.046 117.589 114.554 -0.018 0.000 2.747 362 T HA 0.471 4.821 4.350 0.000 0.000 0.301 362 T C 0.213 174.913 174.700 0.000 0.000 0.952 362 T CA -0.474 61.624 62.100 -0.002 0.000 0.983 362 T CB -0.332 68.540 68.868 0.008 0.000 0.930 362 T HN 0.537 nan 8.240 nan 0.000 0.494 363 V N 0.931 120.857 119.914 0.020 0.000 3.156 363 V HA 0.739 4.859 4.120 0.000 0.000 0.311 363 V C -0.345 175.763 176.094 0.023 0.000 1.208 363 V CA -1.401 60.914 62.300 0.025 0.000 1.063 363 V CB 1.950 33.799 31.823 0.044 0.000 1.098 363 V HN 0.699 nan 8.190 nan 0.000 0.452 364 D N 0.601 121.014 120.400 0.020 0.000 2.358 364 D HA 0.353 4.993 4.640 0.000 0.000 0.244 364 D C 1.087 177.396 176.300 0.015 0.000 1.163 364 D CA 0.190 54.198 54.000 0.014 0.000 0.945 364 D CB 1.885 42.691 40.800 0.010 0.000 1.152 364 D HN 0.901 nan 8.370 nan 0.000 0.451 365 A N 0.907 123.730 122.820 0.006 0.000 1.969 365 A HA -0.190 4.130 4.320 0.000 0.000 0.218 365 A C 1.644 179.227 177.584 -0.002 0.000 1.169 365 A CA 1.351 53.390 52.037 0.003 0.000 0.635 365 A CB -0.388 18.607 19.000 -0.008 0.000 0.810 365 A HN 0.563 nan 8.150 nan 0.000 0.445 366 D N -0.609 119.788 120.400 -0.005 0.000 2.144 366 D HA -0.075 4.565 4.640 0.000 0.000 0.200 366 D C 1.991 178.281 176.300 -0.016 0.000 0.978 366 D CA 1.745 55.737 54.000 -0.013 0.000 0.833 366 D CB -0.491 40.302 40.800 -0.010 0.000 0.961 366 D HN 0.375 nan 8.370 nan 0.000 0.470 367 T N 0.337 114.890 114.554 -0.002 0.000 2.708 367 T HA -0.114 4.236 4.350 0.000 0.000 0.266 367 T C 2.072 176.771 174.700 -0.001 0.000 1.037 367 T CA 0.740 62.842 62.100 0.003 0.000 1.146 367 T CB -0.415 68.468 68.868 0.024 0.000 0.865 367 T HN -0.030 nan 8.240 nan 0.000 0.435 368 V N 1.097 121.026 119.914 0.024 0.000 2.427 368 V HA -0.175 3.945 4.120 0.000 0.000 0.248 368 V C 2.541 178.575 176.094 -0.099 0.000 1.051 368 V CA 2.139 64.467 62.300 0.046 0.000 1.048 368 V CB -0.808 31.095 31.823 0.134 0.000 0.666 368 V HN 0.544 nan 8.190 nan 0.000 0.456 369 T N -0.283 114.227 114.554 -0.074 0.000 2.777 369 T HA -0.189 4.161 4.350 0.000 0.000 0.266 369 T C 1.770 176.381 174.700 -0.149 0.000 1.040 369 T CA 1.800 63.836 62.100 -0.107 0.000 1.141 369 T CB -0.175 68.658 68.868 -0.058 0.000 0.868 369 T HN 0.734 nan 8.240 nan 0.000 0.444 370 E N 0.769 120.901 120.200 -0.114 0.000 2.047 370 E HA -0.099 4.251 4.350 0.000 0.000 0.191 370 E C 2.200 178.703 176.600 -0.162 0.000 0.987 370 E CA 0.883 57.217 56.400 -0.110 0.000 0.799 370 E CB -0.217 29.442 29.700 -0.069 0.000 0.752 370 E HN 0.424 nan 8.360 nan 0.000 0.449 371 L N 0.536 121.645 121.223 -0.190 0.000 2.046 371 L HA -0.146 4.194 4.340 0.000 0.000 0.208 371 L C 2.769 179.342 176.870 -0.495 0.000 1.077 371 L CA 1.071 55.766 54.840 -0.242 0.000 0.747 371 L CB -0.551 41.443 42.059 -0.108 0.000 0.896 371 L HN 0.240 nan 8.230 nan 0.000 0.432 372 A N -0.566 121.752 122.820 -0.837 0.000 1.933 372 A HA -0.272 4.048 4.320 0.000 0.000 0.218 372 A C 2.252 179.607 177.584 -0.382 0.000 1.175 372 A CA 1.746 53.176 52.037 -1.012 0.000 0.628 372 A CB -0.481 17.980 19.000 -0.899 0.000 0.814 372 A HN 0.474 nan 8.150 nan 0.000 0.444 373 Q N -0.037 119.605 119.800 -0.263 0.000 2.046 373 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 373 Q C 2.073 178.002 176.000 -0.119 0.000 0.975 373 Q CA 2.378 58.093 55.803 -0.146 0.000 0.836 373 Q CB -0.324 28.347 28.738 -0.112 0.000 0.896 373 Q HN 0.654 nan 8.270 nan 0.000 0.428 374 V N -1.630 118.205 119.914 -0.132 0.000 2.427 374 V HA -0.203 3.917 4.120 0.000 0.000 0.248 374 V C 2.114 178.151 176.094 -0.096 0.000 1.051 374 V CA 1.516 63.755 62.300 -0.102 0.000 1.048 374 V CB -0.735 31.026 31.823 -0.103 0.000 0.666 374 V HN 0.329 nan 8.190 nan 0.000 0.456 375 I N 0.178 120.679 120.570 -0.114 0.000 2.202 375 I HA -0.160 4.010 4.170 0.000 0.000 0.242 375 I C 2.591 178.694 176.117 -0.024 0.000 1.091 375 I CA 1.588 62.849 61.300 -0.066 0.000 1.368 375 I CB -0.268 37.728 38.000 -0.006 0.000 1.058 375 I HN 0.188 nan 8.210 nan 0.000 0.410 376 V N 0.773 120.671 119.914 -0.026 0.000 2.407 376 V HA -0.274 3.846 4.120 0.000 0.000 0.248 376 V C 2.638 178.722 176.094 -0.016 0.000 1.055 376 V CA 2.143 64.441 62.300 -0.002 0.000 1.049 376 V CB -0.721 31.102 31.823 -0.001 0.000 0.662 376 V HN 0.623 nan 8.190 nan 0.000 0.455 377 S N 0.542 116.221 115.700 -0.034 0.000 2.442 377 S HA -0.180 4.290 4.470 0.000 0.000 0.236 377 S C 1.696 176.279 174.600 -0.028 0.000 1.007 377 S CA 1.061 59.242 58.200 -0.032 0.000 0.965 377 S CB -0.354 62.822 63.200 -0.041 0.000 0.773 377 S HN 0.637 nan 8.310 nan 0.000 0.504 378 R N 0.496 120.978 120.500 -0.031 0.000 2.552 378 R HA 0.298 4.638 4.340 0.000 0.000 0.314 378 R C 1.275 177.563 176.300 -0.019 0.000 1.041 378 R CA 0.391 56.473 56.100 -0.029 0.000 1.076 378 R CB 0.077 30.352 30.300 -0.041 0.000 1.290 378 R HN 0.594 nan 8.270 nan 0.000 0.563 379 G N 0.393 109.187 108.800 -0.010 0.000 2.176 379 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 379 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 379 G C 0.458 175.364 174.900 0.009 0.000 0.979 379 G CA -0.063 45.037 45.100 -0.001 0.000 0.641 379 G HN 0.543 nan 8.290 nan 0.000 0.530 380 G N -0.674 108.135 108.800 0.014 0.000 2.562 380 G HA2 0.617 4.577 3.960 0.000 0.000 0.275 380 G HA3 0.617 4.577 3.960 0.000 0.000 0.275 380 G C 0.027 174.971 174.900 0.072 0.000 1.196 380 G CA -0.605 44.518 45.100 0.038 0.000 0.908 380 G HN 0.501 nan 8.290 nan 0.000 0.524 381 R N -0.985 119.571 120.500 0.094 0.000 2.664 381 R HA 0.542 4.882 4.340 0.000 0.000 0.286 381 R C -1.598 174.829 176.300 0.211 0.000 0.967 381 R CA -0.586 55.590 56.100 0.127 0.000 0.933 381 R CB 2.211 32.556 30.300 0.075 0.000 1.146 381 R HN 0.437 nan 8.270 nan 0.000 0.468 382 F N 2.641 122.632 119.950 0.069 0.000 2.561 382 F HA 0.533 5.060 4.527 -0.000 0.000 0.313 382 F C -1.795 174.062 175.800 0.094 0.000 1.126 382 F CA -1.037 57.020 58.000 0.096 0.000 0.918 382 F CB 1.421 40.482 39.000 0.102 0.000 1.199 382 F HN 0.323 nan 8.300 nan 0.000 0.444 383 L N 5.739 126.625 121.223 -0.562 0.000 2.408 383 L HA 0.483 4.823 4.340 0.000 0.000 0.268 383 L C -1.234 175.240 176.870 -0.661 0.000 0.986 383 L CA -0.288 54.360 54.840 -0.321 0.000 0.820 383 L CB 2.074 44.111 42.059 -0.036 0.000 1.303 383 L HN 0.710 nan 8.230 nan 0.000 0.411 384 E N 3.939 123.972 120.200 -0.278 0.000 2.216 384 E HA 0.715 5.065 4.350 0.000 0.000 0.279 384 E C -0.851 175.728 176.600 -0.035 0.000 0.997 384 E CA -0.750 55.557 56.400 -0.155 0.000 0.817 384 E CB 1.787 31.526 29.700 0.065 0.000 1.096 384 E HN 0.683 nan 8.360 nan 0.000 0.393 385 A N 4.472 127.287 122.820 -0.008 0.000 3.453 385 A HA 0.328 4.648 4.320 0.000 0.000 0.262 385 A C -2.532 175.064 177.584 0.020 0.000 1.026 385 A CA -1.258 50.799 52.037 0.033 0.000 0.938 385 A CB 0.244 19.342 19.000 0.163 0.000 1.246 385 A HN 0.564 nan 8.150 nan 0.000 0.546 386 P HA 0.291 nan 4.420 nan 0.000 0.270 386 P C 0.065 177.363 177.300 -0.002 0.000 1.223 386 P CA 0.345 63.450 63.100 0.008 0.000 0.785 386 P CB 1.251 32.951 31.700 0.000 0.000 0.923 387 V N -1.715 118.208 119.914 0.014 0.000 2.680 387 V HA 0.674 4.794 4.120 0.000 0.000 0.309 387 V C -0.189 175.892 176.094 -0.021 0.000 1.052 387 V CA -0.892 61.410 62.300 0.004 0.000 0.908 387 V CB 1.646 33.489 31.823 0.034 0.000 1.001 387 V HN 0.570 nan 8.190 nan 0.000 0.431 388 S N 2.393 118.064 115.700 -0.048 0.000 2.449 388 S HA 0.950 5.420 4.470 0.000 0.000 0.310 388 S C 0.173 174.714 174.600 -0.098 0.000 1.096 388 S CA 0.621 58.759 58.200 -0.104 0.000 1.095 388 S CB 0.635 63.776 63.200 -0.098 0.000 1.007 388 S HN 2.150 nan 8.310 nan 0.000 0.474 389 G N 3.748 112.445 108.800 -0.173 0.000 2.441 389 G HA2 0.305 4.265 3.960 0.000 0.000 0.222 389 G HA3 0.305 4.265 3.960 0.000 0.000 0.222 389 G C -1.699 173.107 174.900 -0.158 0.000 1.254 389 G CA -0.077 44.958 45.100 -0.109 0.000 0.959 389 G HN 1.193 nan 8.290 nan 0.000 0.474 390 N N -1.919 116.776 118.700 -0.009 0.000 3.179 390 N HA 0.302 5.042 4.740 0.000 0.000 0.250 390 N C 0.743 176.323 175.510 0.118 0.000 1.507 390 N CA 0.098 53.208 53.050 0.100 0.000 0.883 390 N CB 0.927 39.466 38.487 0.087 0.000 1.435 390 N HN 0.718 nan 8.380 nan 0.000 0.532 391 Q N -0.829 119.047 119.800 0.127 0.000 2.077 391 Q HA -0.314 4.026 4.340 0.000 0.000 0.206 391 Q C 1.389 177.420 176.000 0.051 0.000 0.989 391 Q CA 2.342 58.191 55.803 0.077 0.000 0.853 391 Q CB -0.106 28.651 28.738 0.031 0.000 0.907 391 Q HN 0.634 nan 8.270 nan 0.000 0.418 392 Q N 0.283 120.107 119.800 0.039 0.000 2.050 392 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 392 Q C 2.013 178.028 176.000 0.026 0.000 0.980 392 Q CA 1.716 57.534 55.803 0.025 0.000 0.840 392 Q CB -0.307 28.441 28.738 0.017 0.000 0.898 392 Q HN 0.540 nan 8.270 nan 0.000 0.424 393 L N -0.406 120.835 121.223 0.031 0.000 2.046 393 L HA -0.170 4.170 4.340 0.000 0.000 0.208 393 L C 2.548 179.434 176.870 0.025 0.000 1.077 393 L CA 1.356 56.211 54.840 0.025 0.000 0.747 393 L CB -0.685 41.388 42.059 0.023 0.000 0.896 393 L HN 0.259 nan 8.230 nan 0.000 0.432 394 S N 0.150 115.872 115.700 0.035 0.000 2.359 394 S HA -0.188 4.282 4.470 0.000 0.000 0.224 394 S C 1.847 176.459 174.600 0.020 0.000 1.035 394 S CA 1.708 59.927 58.200 0.032 0.000 1.018 394 S CB -0.211 63.022 63.200 0.054 0.000 0.876 394 S HN 0.449 nan 8.310 nan 0.000 0.448 395 N N 1.811 120.526 118.700 0.026 0.000 2.120 395 N HA -0.060 4.680 4.740 0.000 0.000 0.188 395 N C 1.091 176.609 175.510 0.013 0.000 1.024 395 N CA 1.347 54.410 53.050 0.021 0.000 0.852 395 N CB -0.674 37.825 38.487 0.021 0.000 1.003 395 N HN 0.475 nan 8.380 nan 0.000 0.424 396 D N -0.102 120.306 120.400 0.013 0.000 2.363 396 D HA 0.062 4.702 4.640 0.000 0.000 0.226 396 D C 0.886 177.192 176.300 0.010 0.000 1.020 396 D CA 0.517 54.524 54.000 0.010 0.000 0.892 396 D CB -0.204 40.602 40.800 0.011 0.000 0.900 396 D HN 0.341 nan 8.370 nan 0.000 0.531 397 G N 1.282 110.087 108.800 0.008 0.000 2.221 397 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 397 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 397 G C 0.604 175.511 174.900 0.012 0.000 1.041 397 G CA 0.119 45.223 45.100 0.006 0.000 0.807 397 G HN 0.194 nan 8.290 nan 0.000 0.502 398 M N -0.013 119.595 119.600 0.014 0.000 2.778 398 M HA 0.360 4.840 4.480 0.000 0.000 0.359 398 M C 0.989 177.300 176.300 0.018 0.000 1.216 398 M CA -0.108 55.202 55.300 0.016 0.000 0.935 398 M CB -0.065 32.545 32.600 0.017 0.000 1.330 398 M HN 0.211 nan 8.290 nan 0.000 0.516 399 L N 0.510 121.743 121.223 0.016 0.000 2.452 399 L HA 0.249 4.589 4.340 0.000 0.000 0.267 399 L C 0.274 177.154 176.870 0.017 0.000 1.188 399 L CA -0.449 54.399 54.840 0.013 0.000 0.821 399 L CB 0.530 42.598 42.059 0.014 0.000 1.102 399 L HN -0.124 nan 8.230 nan 0.000 0.470 400 V N 3.611 123.537 119.914 0.019 0.000 2.383 400 V HA 0.314 4.434 4.120 0.000 0.000 0.275 400 V C 0.145 176.257 176.094 0.029 0.000 1.036 400 V CA -0.280 62.051 62.300 0.052 0.000 0.889 400 V CB 1.251 33.119 31.823 0.075 0.000 0.985 400 V HN 0.415 nan 8.190 nan 0.000 0.459 401 I N 6.149 126.729 120.570 0.016 0.000 2.336 401 I HA 0.405 4.575 4.170 0.000 0.000 0.292 401 I C -0.343 175.778 176.117 0.006 0.000 0.991 401 I CA -0.171 61.083 61.300 -0.076 0.000 1.227 401 I CB 1.227 39.035 38.000 -0.321 0.000 1.366 401 I HN 0.339 nan 8.210 nan 0.000 0.466 402 L N 6.623 127.833 121.223 -0.022 0.000 2.294 402 L HA 0.776 5.116 4.340 0.000 0.000 0.283 402 L C -0.066 176.777 176.870 -0.044 0.000 1.015 402 L CA -0.499 54.336 54.840 -0.008 0.000 0.831 402 L CB 1.338 43.362 42.059 -0.058 0.000 1.217 402 L HN 0.679 nan 8.230 nan 0.000 0.420 403 A N 3.239 126.035 122.820 -0.041 0.000 2.356 403 A HA 1.002 5.322 4.320 0.000 0.000 0.323 403 A C -0.686 176.753 177.584 -0.242 0.000 1.119 403 A CA -0.386 51.636 52.037 -0.025 0.000 0.790 403 A CB 1.967 21.091 19.000 0.207 0.000 1.273 403 A HN 0.799 nan 8.150 nan 0.000 0.452 404 A N 0.009 122.717 122.820 -0.187 0.000 2.589 404 A HA 0.925 5.245 4.320 0.000 0.000 0.296 404 A C 0.201 177.764 177.584 -0.035 0.000 1.062 404 A CA 0.372 52.181 52.037 -0.380 0.000 0.686 404 A CB 0.743 19.574 19.000 -0.282 0.000 1.282 404 A HN 2.824 nan 8.150 nan 0.000 0.404 405 G N 0.524 109.343 108.800 0.033 0.000 2.390 405 G HA2 0.128 4.088 3.960 0.000 0.000 0.202 405 G HA3 0.128 4.088 3.960 0.000 0.000 0.202 405 G C -0.756 174.341 174.900 0.327 0.000 1.210 405 G CA 0.137 45.363 45.100 0.211 0.000 1.271 405 G HN 1.177 nan 8.290 nan 0.000 0.543 406 D N 1.194 121.759 120.400 0.275 0.000 2.342 406 D HA 0.331 4.971 4.640 0.000 0.000 0.260 406 D C 1.559 177.975 176.300 0.194 0.000 1.278 406 D CA -0.229 53.897 54.000 0.208 0.000 0.910 406 D CB 1.375 42.266 40.800 0.153 0.000 1.079 406 D HN 0.482 nan 8.370 nan 0.000 0.496 407 R N 3.284 123.842 120.500 0.097 0.000 2.096 407 R HA -0.061 4.279 4.340 0.000 0.000 0.235 407 R C 2.050 178.314 176.300 -0.059 0.000 1.127 407 R CA 1.952 57.933 56.100 -0.197 0.000 0.968 407 R CB -0.694 29.450 30.300 -0.260 0.000 0.861 407 R HN 0.516 nan 8.270 nan 0.000 0.440 408 G N 0.677 109.479 108.800 0.002 0.000 2.418 408 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 408 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 408 G C 1.246 176.162 174.900 0.027 0.000 1.158 408 G CA 0.830 45.936 45.100 0.010 0.000 0.771 408 G HN 0.347 nan 8.290 nan 0.000 0.545 409 L N -0.356 120.899 121.223 0.053 0.000 2.083 409 L HA 0.016 4.356 4.340 0.000 0.000 0.209 409 L C 2.450 179.371 176.870 0.084 0.000 1.083 409 L CA 1.563 56.428 54.840 0.041 0.000 0.752 409 L CB -0.997 41.088 42.059 0.042 0.000 0.899 409 L HN 0.363 nan 8.230 nan 0.000 0.433 410 Y N 0.813 121.135 120.300 0.036 0.000 2.128 410 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 410 Y C 2.380 178.322 175.900 0.069 0.000 1.154 410 Y CA 2.324 60.507 58.100 0.139 0.000 1.149 410 Y CB -0.194 38.297 38.460 0.052 0.000 0.976 410 Y HN 0.408 nan 8.280 nan 0.000 0.505 411 E N -0.382 119.826 120.200 0.013 0.000 2.106 411 E HA -0.196 4.154 4.350 0.000 0.000 0.192 411 E C 1.648 178.183 176.600 -0.108 0.000 0.984 411 E CA 1.171 57.514 56.400 -0.094 0.000 0.806 411 E CB -0.163 29.520 29.700 -0.029 0.000 0.750 411 E HN 0.550 nan 8.360 nan 0.000 0.458 412 D N 0.247 120.600 120.400 -0.079 0.000 2.178 412 D HA -0.120 4.520 4.640 0.000 0.000 0.201 412 D C 1.443 177.660 176.300 -0.139 0.000 0.980 412 D CA 0.752 54.700 54.000 -0.086 0.000 0.842 412 D CB -0.295 40.465 40.800 -0.067 0.000 0.948 412 D HN 0.205 nan 8.370 nan 0.000 0.472 413 C N 0.396 119.548 119.300 -0.247 0.000 2.573 413 C HA 0.119 4.579 4.460 0.000 0.000 0.273 413 C C 2.675 177.373 174.990 -0.486 0.000 1.346 413 C CA -0.217 58.520 59.018 -0.468 0.000 1.702 413 C CB -1.420 25.752 27.740 -0.946 0.000 1.751 413 C HN 0.310 nan 8.230 nan 0.000 0.583 414 S N 2.598 118.145 115.700 -0.256 0.000 2.369 414 S HA -0.237 4.233 4.470 0.000 0.000 0.225 414 S C 2.264 176.828 174.600 -0.061 0.000 1.043 414 S CA 2.765 60.880 58.200 -0.142 0.000 1.074 414 S CB -0.365 62.775 63.200 -0.100 0.000 0.962 414 S HN 0.801 nan 8.310 nan 0.000 0.433 415 S N 0.145 115.837 115.700 -0.014 0.000 2.382 415 S HA -0.112 4.358 4.470 0.000 0.000 0.228 415 S C 2.155 176.815 174.600 0.100 0.000 1.027 415 S CA 1.300 59.559 58.200 0.097 0.000 0.991 415 S CB -1.399 61.916 63.200 0.193 0.000 0.823 415 S HN 0.711 nan 8.310 nan 0.000 0.469 416 C N 0.927 120.168 119.300 -0.098 0.000 2.432 416 C HA 0.107 4.567 4.460 0.000 0.000 0.277 416 C C 2.437 177.338 174.990 -0.149 0.000 1.249 416 C CA 0.443 59.255 59.018 -0.343 0.000 1.725 416 C CB -1.777 25.688 27.740 -0.457 0.000 2.028 416 C HN 0.561 nan 8.230 nan 0.000 0.477 417 F N 1.264 121.160 119.950 -0.090 0.000 2.234 417 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 417 F C 2.589 178.354 175.800 -0.058 0.000 1.087 417 F CA 1.131 59.086 58.000 -0.075 0.000 1.340 417 F CB -1.315 37.642 39.000 -0.071 0.000 1.031 417 F HN 0.405 nan 8.300 nan 0.000 0.500 418 Q N -0.404 119.475 119.800 0.133 0.000 2.119 418 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 418 Q C 2.498 178.532 176.000 0.057 0.000 0.972 418 Q CA 1.286 57.133 55.803 0.073 0.000 0.847 418 Q CB -0.368 28.400 28.738 0.050 0.000 0.903 418 Q HN 0.390 nan 8.270 nan 0.000 0.433 419 A N 1.734 124.588 122.820 0.057 0.000 1.873 419 A HA -0.176 4.144 4.320 0.000 0.000 0.215 419 A C 2.124 179.713 177.584 0.008 0.000 1.186 419 A CA 1.658 53.721 52.037 0.042 0.000 0.616 419 A CB -0.554 18.484 19.000 0.065 0.000 0.823 419 A HN 0.510 nan 8.150 nan 0.000 0.442 420 M N -1.723 117.873 119.600 -0.007 0.000 2.506 420 M HA 0.265 4.745 4.480 0.000 0.000 0.260 420 M C 0.879 177.188 176.300 0.014 0.000 1.104 420 M CA 1.021 56.310 55.300 -0.017 0.000 1.112 420 M CB -0.062 32.513 32.600 -0.043 0.000 1.401 420 M HN 0.205 nan 8.290 nan 0.000 0.473 421 G N 0.541 109.362 108.800 0.035 0.000 2.533 421 G HA2 0.354 4.314 3.960 0.000 0.000 0.304 421 G HA3 0.354 4.314 3.960 0.000 0.000 0.304 421 G C -0.275 174.639 174.900 0.023 0.000 1.263 421 G CA -0.645 44.473 45.100 0.029 0.000 0.964 421 G HN 0.190 nan 8.290 nan 0.000 0.479 422 K N -0.864 119.547 120.400 0.018 0.000 2.098 422 K HA 0.136 4.456 4.320 0.000 0.000 0.203 422 K C 0.621 177.223 176.600 0.003 0.000 1.051 422 K CA 1.295 57.591 56.287 0.014 0.000 0.957 422 K CB 0.156 32.669 32.500 0.022 0.000 0.738 422 K HN 0.489 nan 8.250 nan 0.000 0.447 423 T N -1.220 113.333 114.554 -0.001 0.000 2.749 423 T HA 0.275 4.625 4.350 0.000 0.000 0.310 423 T C -2.085 172.586 174.700 -0.049 0.000 1.496 423 T CA -0.636 61.436 62.100 -0.047 0.000 1.006 423 T CB 1.582 70.405 68.868 -0.076 0.000 1.457 423 T HN 0.191 nan 8.240 nan 0.000 0.497 424 S N 1.356 116.978 115.700 -0.130 0.000 2.540 424 S HA 0.814 5.284 4.470 0.000 0.000 0.275 424 S C -1.895 172.632 174.600 -0.122 0.000 1.123 424 S CA -0.624 57.544 58.200 -0.054 0.000 0.907 424 S CB 0.946 64.120 63.200 -0.043 0.000 1.081 424 S HN 0.498 nan 8.310 nan 0.000 0.476 425 F N 2.782 122.768 119.950 0.061 0.000 2.520 425 F HA 0.605 5.132 4.527 -0.000 0.000 0.322 425 F C -0.555 175.245 175.800 -0.001 0.000 1.103 425 F CA -0.857 57.171 58.000 0.046 0.000 0.926 425 F CB 1.784 40.770 39.000 -0.024 0.000 1.154 425 F HN 0.674 nan 8.300 nan 0.000 0.453 426 F N 4.620 124.523 119.950 -0.078 0.000 2.411 426 F HA 0.511 5.038 4.527 0.000 0.000 0.352 426 F C -0.354 175.363 175.800 -0.138 0.000 1.123 426 F CA -0.591 57.197 58.000 -0.354 0.000 1.044 426 F CB 0.861 39.399 39.000 -0.770 0.000 1.135 426 F HN 0.389 nan 8.300 nan 0.000 0.461 427 L N 6.127 126.911 121.223 -0.731 0.000 2.857 427 L HA 0.447 4.787 4.340 0.000 0.000 0.249 427 L C 1.026 177.594 176.870 -0.504 0.000 1.172 427 L CA 0.369 54.952 54.840 -0.428 0.000 0.980 427 L CB -0.371 41.523 42.059 -0.275 0.000 1.299 427 L HN 0.993 nan 8.230 nan 0.000 0.535 428 G N 1.413 109.654 108.800 -0.931 0.000 2.601 428 G HA2 -0.229 3.731 3.960 0.000 0.000 0.224 428 G HA3 -0.229 3.731 3.960 0.000 0.000 0.224 428 G C -0.188 174.500 174.900 -0.353 0.000 1.171 428 G CA -0.035 44.784 45.100 -0.467 0.000 1.009 428 G HN 0.414 nan 8.290 nan 0.000 0.589 429 E N 0.247 120.362 120.200 -0.141 0.000 2.390 429 E HA 0.470 4.820 4.350 0.000 0.000 0.261 429 E C 0.444 177.009 176.600 -0.059 0.000 1.076 429 E CA -0.469 55.899 56.400 -0.053 0.000 0.905 429 E CB 1.144 30.834 29.700 -0.016 0.000 0.984 429 E HN 0.694 nan 8.360 nan 0.000 0.427 430 V N 3.137 123.061 119.914 0.016 0.000 2.644 430 V HA 0.164 4.284 4.120 0.000 0.000 0.305 430 V C 1.440 177.544 176.094 0.017 0.000 1.053 430 V CA 1.859 64.195 62.300 0.060 0.000 1.186 430 V CB -0.013 31.879 31.823 0.115 0.000 0.895 430 V HN 1.050 nan 8.190 nan 0.000 0.490 431 G N 3.886 112.698 108.800 0.019 0.000 2.436 431 G HA2 -0.247 3.713 3.960 0.000 0.000 0.204 431 G HA3 -0.247 3.713 3.960 0.000 0.000 0.204 431 G C 0.845 175.725 174.900 -0.034 0.000 1.026 431 G CA 0.283 45.380 45.100 -0.005 0.000 0.658 431 G HN 0.560 nan 8.290 nan 0.000 0.499 432 N N 1.495 120.155 118.700 -0.067 0.000 2.188 432 N HA 0.040 4.780 4.740 0.000 0.000 0.184 432 N C 2.534 177.981 175.510 -0.104 0.000 1.018 432 N CA 1.865 54.856 53.050 -0.098 0.000 0.858 432 N CB -0.481 37.922 38.487 -0.140 0.000 0.989 432 N HN 0.722 nan 8.380 nan 0.000 0.426 433 A N 1.212 123.968 122.820 -0.107 0.000 1.902 433 A HA 0.029 4.349 4.320 0.000 0.000 0.217 433 A C 2.404 179.954 177.584 -0.058 0.000 1.181 433 A CA 1.828 53.809 52.037 -0.094 0.000 0.623 433 A CB -0.765 18.184 19.000 -0.085 0.000 0.818 433 A HN 0.309 nan 8.150 nan 0.000 0.443 434 A N -0.095 122.708 122.820 -0.029 0.000 1.883 434 A HA -0.202 4.118 4.320 0.000 0.000 0.217 434 A C 2.130 179.696 177.584 -0.030 0.000 1.186 434 A CA 1.944 53.973 52.037 -0.014 0.000 0.624 434 A CB -0.465 18.539 19.000 0.008 0.000 0.822 434 A HN 0.547 nan 8.150 nan 0.000 0.444 435 K N -1.705 118.670 120.400 -0.042 0.000 2.057 435 K HA -0.115 4.205 4.320 0.000 0.000 0.207 435 K C 2.087 178.648 176.600 -0.064 0.000 1.049 435 K CA 1.685 57.943 56.287 -0.049 0.000 0.931 435 K CB -0.233 32.234 32.500 -0.056 0.000 0.714 435 K HN 0.459 nan 8.250 nan 0.000 0.440 436 M N 0.475 120.025 119.600 -0.083 0.000 2.132 436 M HA -0.098 4.382 4.480 0.000 0.000 0.263 436 M C 2.140 178.383 176.300 -0.096 0.000 1.065 436 M CA 1.400 56.637 55.300 -0.105 0.000 1.122 436 M CB -0.111 32.406 32.600 -0.140 0.000 1.365 436 M HN 0.052 nan 8.290 nan 0.000 0.411 437 M N -0.181 119.372 119.600 -0.078 0.000 2.117 437 M HA -0.130 4.350 4.480 0.000 0.000 0.262 437 M C 1.684 177.958 176.300 -0.044 0.000 1.065 437 M CA 1.853 57.115 55.300 -0.063 0.000 1.114 437 M CB -0.651 31.925 32.600 -0.041 0.000 1.361 437 M HN 0.362 nan 8.290 nan 0.000 0.408 438 L N -0.909 120.295 121.223 -0.032 0.000 2.083 438 L HA -0.223 4.117 4.340 0.000 0.000 0.209 438 L C 2.309 179.164 176.870 -0.024 0.000 1.083 438 L CA 1.222 56.052 54.840 -0.017 0.000 0.752 438 L CB -0.701 41.351 42.059 -0.011 0.000 0.899 438 L HN 0.344 nan 8.230 nan 0.000 0.433 439 I N -1.209 119.335 120.570 -0.044 0.000 2.233 439 I HA -0.217 3.953 4.170 0.000 0.000 0.243 439 I C 2.455 178.536 176.117 -0.061 0.000 1.093 439 I CA 0.752 62.023 61.300 -0.049 0.000 1.380 439 I CB -0.262 37.698 38.000 -0.067 0.000 1.067 439 I HN -0.027 nan 8.210 nan 0.000 0.413 440 V N 1.461 121.325 119.914 -0.083 0.000 2.282 440 V HA -0.302 3.818 4.120 0.000 0.000 0.249 440 V C 2.095 178.138 176.094 -0.085 0.000 1.057 440 V CA 2.077 64.315 62.300 -0.103 0.000 1.032 440 V CB -0.847 30.901 31.823 -0.125 0.000 0.645 440 V HN 0.468 nan 8.190 nan 0.000 0.447 441 N N -0.706 117.962 118.700 -0.054 0.000 2.331 441 N HA -0.075 4.665 4.740 0.000 0.000 0.180 441 N C 1.692 177.206 175.510 0.007 0.000 1.019 441 N CA 1.190 54.228 53.050 -0.019 0.000 0.881 441 N CB -0.350 38.154 38.487 0.029 0.000 0.972 441 N HN 0.495 nan 8.380 nan 0.000 0.435 442 M N 0.369 119.970 119.600 0.002 0.000 2.117 442 M HA -0.119 4.361 4.480 0.000 0.000 0.262 442 M C 1.538 177.860 176.300 0.037 0.000 1.065 442 M CA 1.301 56.615 55.300 0.023 0.000 1.114 442 M CB 0.033 32.644 32.600 0.019 0.000 1.361 442 M HN -0.123 nan 8.290 nan 0.000 0.408 443 V N 0.551 120.465 119.914 -0.000 0.000 2.295 443 V HA -0.305 3.815 4.120 0.000 0.000 0.246 443 V C 2.272 178.376 176.094 0.017 0.000 1.049 443 V CA 2.077 64.371 62.300 -0.009 0.000 1.024 443 V CB -0.814 30.964 31.823 -0.075 0.000 0.648 443 V HN 0.578 nan 8.190 nan 0.000 0.447 444 Q N -0.269 119.507 119.800 -0.041 0.000 2.050 444 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 444 Q C 2.328 178.421 176.000 0.156 0.000 0.980 444 Q CA 1.919 57.675 55.803 -0.079 0.000 0.840 444 Q CB -0.578 28.064 28.738 -0.160 0.000 0.898 444 Q HN 0.704 nan 8.270 nan 0.000 0.424 445 G N -0.656 108.239 108.800 0.159 0.000 2.418 445 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 445 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 445 G C 1.465 176.582 174.900 0.360 0.000 1.158 445 G CA 0.983 46.222 45.100 0.232 0.000 0.771 445 G HN 0.284 nan 8.290 nan 0.000 0.545 446 S N 0.365 116.226 115.700 0.268 0.000 2.368 446 S HA -0.067 4.403 4.470 0.000 0.000 0.224 446 S C 1.914 176.711 174.600 0.328 0.000 1.029 446 S CA 0.880 59.247 58.200 0.277 0.000 0.988 446 S CB -0.374 62.943 63.200 0.195 0.000 0.838 446 S HN 0.339 nan 8.310 nan 0.000 0.462 447 F N 2.202 122.239 119.950 0.145 0.000 2.134 447 F HA -0.063 4.465 4.527 0.000 0.000 0.299 447 F C 2.147 178.096 175.800 0.249 0.000 1.097 447 F CA 1.206 59.298 58.000 0.154 0.000 1.264 447 F CB -0.622 38.431 39.000 0.089 0.000 1.001 447 F HN 0.140 nan 8.300 nan 0.000 0.479 448 M N 0.626 120.403 119.600 0.295 0.000 2.159 448 M HA -0.048 4.432 4.480 0.000 0.000 0.263 448 M C 2.224 178.599 176.300 0.125 0.000 1.063 448 M CA 1.979 57.411 55.300 0.221 0.000 1.110 448 M CB -1.009 31.856 32.600 0.441 0.000 1.374 448 M HN 0.136 nan 8.290 nan 0.000 0.411 449 A N -1.367 121.575 122.820 0.203 0.000 1.902 449 A HA -0.154 4.166 4.320 0.000 0.000 0.217 449 A C 2.222 179.845 177.584 0.065 0.000 1.181 449 A CA 2.293 54.420 52.037 0.150 0.000 0.623 449 A CB -1.362 17.768 19.000 0.218 0.000 0.818 449 A HN 0.551 nan 8.150 nan 0.000 0.443 450 T N 0.195 114.788 114.554 0.065 0.000 2.777 450 T HA -0.062 4.288 4.350 0.000 0.000 0.266 450 T C 1.787 176.421 174.700 -0.111 0.000 1.040 450 T CA 1.429 63.538 62.100 0.016 0.000 1.141 450 T CB -0.383 68.574 68.868 0.148 0.000 0.868 450 T HN 0.421 nan 8.240 nan 0.000 0.444 451 I N 1.254 121.698 120.570 -0.211 0.000 2.226 451 I HA -0.202 3.968 4.170 0.000 0.000 0.245 451 I C 2.857 178.880 176.117 -0.157 0.000 1.100 451 I CA 1.191 62.349 61.300 -0.236 0.000 1.374 451 I CB -0.409 37.389 38.000 -0.338 0.000 1.057 451 I HN 0.195 nan 8.210 nan 0.000 0.413 452 A N 0.001 122.730 122.820 -0.152 0.000 1.930 452 A HA -0.244 4.076 4.320 0.000 0.000 0.217 452 A C 2.283 179.524 177.584 -0.571 0.000 1.175 452 A CA 1.736 53.678 52.037 -0.157 0.000 0.627 452 A CB -0.559 18.425 19.000 -0.027 0.000 0.815 452 A HN 0.478 nan 8.150 nan 0.000 0.443 453 E N -0.526 119.193 120.200 -0.802 0.000 2.077 453 E HA -0.103 4.247 4.350 0.000 0.000 0.193 453 E C 2.038 178.408 176.600 -0.382 0.000 0.989 453 E CA 0.997 56.856 56.400 -0.903 0.000 0.800 453 E CB -0.368 29.028 29.700 -0.508 0.000 0.746 453 E HN 0.520 nan 8.360 nan 0.000 0.452 454 G N 0.868 109.534 108.800 -0.223 0.000 2.404 454 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 454 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 454 G C 1.542 176.396 174.900 -0.078 0.000 1.174 454 G CA 0.566 45.601 45.100 -0.108 0.000 0.780 454 G HN 0.181 nan 8.290 nan 0.000 0.537 455 L N 1.074 122.261 121.223 -0.059 0.000 2.056 455 L HA -0.062 4.278 4.340 0.000 0.000 0.207 455 L C 3.361 180.252 176.870 0.035 0.000 1.078 455 L CA 1.763 56.623 54.840 0.033 0.000 0.749 455 L CB -0.687 41.459 42.059 0.145 0.000 0.901 455 L HN 0.431 nan 8.230 nan 0.000 0.433 456 T N -2.342 112.167 114.554 -0.075 0.000 2.904 456 T HA -0.158 4.192 4.350 0.000 0.000 0.267 456 T C 1.825 176.480 174.700 -0.075 0.000 1.059 456 T CA 0.681 62.705 62.100 -0.126 0.000 1.137 456 T CB -0.363 68.336 68.868 -0.282 0.000 0.879 456 T HN 0.097 nan 8.240 nan 0.000 0.467 457 L N 1.825 123.001 121.223 -0.079 0.000 2.046 457 L HA 0.268 4.608 4.340 0.000 0.000 0.208 457 L C 2.851 179.704 176.870 -0.028 0.000 1.077 457 L CA 1.590 56.408 54.840 -0.038 0.000 0.747 457 L CB -1.324 40.713 42.059 -0.036 0.000 0.896 457 L HN 0.366 nan 8.230 nan 0.000 0.432 458 A N -1.040 121.767 122.820 -0.023 0.000 1.883 458 A HA -0.301 4.019 4.320 0.000 0.000 0.217 458 A C 2.257 179.834 177.584 -0.011 0.000 1.186 458 A CA 1.837 53.868 52.037 -0.010 0.000 0.624 458 A CB -0.774 18.226 19.000 0.000 0.000 0.822 458 A HN 0.550 nan 8.150 nan 0.000 0.444 459 Q N -0.131 119.667 119.800 -0.005 0.000 2.045 459 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 459 Q C 1.807 177.781 176.000 -0.044 0.000 0.991 459 Q CA 2.501 58.300 55.803 -0.006 0.000 0.851 459 Q CB -0.706 28.043 28.738 0.018 0.000 0.911 459 Q HN 0.307 nan 8.270 nan 0.000 0.418 460 V N 0.299 120.166 119.914 -0.078 0.000 2.970 460 V HA -0.120 4.000 4.120 0.000 0.000 0.260 460 V C 1.778 177.825 176.094 -0.078 0.000 1.100 460 V CA 1.836 64.058 62.300 -0.130 0.000 1.122 460 V CB -0.617 31.080 31.823 -0.211 0.000 0.721 460 V HN 0.712 nan 8.190 nan 0.000 0.483 461 T N -3.035 111.493 114.554 -0.044 0.000 3.186 461 T HA 0.387 4.737 4.350 0.000 0.000 0.257 461 T C 1.380 176.068 174.700 -0.020 0.000 1.029 461 T CA 0.515 62.599 62.100 -0.026 0.000 0.916 461 T CB 0.496 69.356 68.868 -0.014 0.000 1.041 461 T HN 0.742 nan 8.240 nan 0.000 0.562 462 G N 1.282 110.068 108.800 -0.023 0.000 2.148 462 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 462 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 462 G C -0.073 174.821 174.900 -0.010 0.000 0.981 462 G CA -0.099 44.992 45.100 -0.016 0.000 0.670 462 G HN 0.619 nan 8.290 nan 0.000 0.528 463 Q N 0.096 119.891 119.800 -0.008 0.000 2.212 463 Q HA 0.591 4.931 4.340 0.000 0.000 0.238 463 Q C 0.377 176.376 176.000 -0.001 0.000 0.955 463 Q CA -0.069 55.732 55.803 -0.004 0.000 0.906 463 Q CB 1.528 30.265 28.738 -0.003 0.000 1.215 463 Q HN 0.372 nan 8.270 nan 0.000 0.478 464 S N 0.581 116.281 115.700 -0.001 0.000 2.489 464 S HA 0.084 4.554 4.470 0.000 0.000 0.277 464 S C 0.851 175.452 174.600 0.001 0.000 1.230 464 S CA -0.206 57.994 58.200 -0.000 0.000 1.053 464 S CB 0.588 63.787 63.200 -0.003 0.000 0.955 464 S HN 0.462 nan 8.310 nan 0.000 0.488 465 Q N 2.591 122.394 119.800 0.005 0.000 2.124 465 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 465 Q C 1.976 177.971 176.000 -0.008 0.000 0.977 465 Q CA 1.641 57.447 55.803 0.005 0.000 0.850 465 Q CB -0.177 28.570 28.738 0.016 0.000 0.901 465 Q HN 0.851 nan 8.270 nan 0.000 0.429 466 Q N 0.313 120.105 119.800 -0.013 0.000 2.084 466 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 466 Q C 1.809 177.802 176.000 -0.011 0.000 0.978 466 Q CA 2.197 57.989 55.803 -0.018 0.000 0.844 466 Q CB -0.295 28.431 28.738 -0.020 0.000 0.898 466 Q HN 0.273 nan 8.270 nan 0.000 0.426 467 T N 0.985 115.535 114.554 -0.006 0.000 2.821 467 T HA -0.113 4.237 4.350 0.000 0.000 0.267 467 T C 1.578 176.278 174.700 0.001 0.000 1.046 467 T CA 1.038 63.136 62.100 -0.003 0.000 1.139 467 T CB -0.344 68.523 68.868 -0.001 0.000 0.871 467 T HN 0.267 nan 8.240 nan 0.000 0.454 468 L N 1.223 122.447 121.223 0.001 0.000 2.012 468 L HA -0.004 4.336 4.340 0.000 0.000 0.210 468 L C 2.157 179.031 176.870 0.006 0.000 1.073 468 L CA 1.544 56.387 54.840 0.005 0.000 0.748 468 L CB -0.882 41.179 42.059 0.004 0.000 0.891 468 L HN 0.177 nan 8.230 nan 0.000 0.431 469 L N -0.410 120.812 121.223 -0.001 0.000 2.046 469 L HA -0.193 4.147 4.340 0.000 0.000 0.208 469 L C 2.061 178.935 176.870 0.005 0.000 1.077 469 L CA 1.897 56.736 54.840 -0.002 0.000 0.747 469 L CB -1.010 41.039 42.059 -0.018 0.000 0.896 469 L HN 0.330 nan 8.230 nan 0.000 0.432 470 D N -0.217 120.184 120.400 0.002 0.000 2.123 470 D HA -0.213 4.427 4.640 0.000 0.000 0.196 470 D C 2.314 178.621 176.300 0.011 0.000 0.992 470 D CA 1.972 55.975 54.000 0.004 0.000 0.833 470 D CB -0.192 40.608 40.800 0.001 0.000 0.954 470 D HN 0.441 nan 8.370 nan 0.000 0.455 471 I N 0.527 121.104 120.570 0.013 0.000 2.179 471 I HA -0.236 3.934 4.170 0.000 0.000 0.242 471 I C 2.484 178.617 176.117 0.026 0.000 1.088 471 I CA 0.697 62.007 61.300 0.017 0.000 1.357 471 I CB -0.185 37.825 38.000 0.016 0.000 1.051 471 I HN -0.042 nan 8.210 nan 0.000 0.409 472 L N 0.461 121.704 121.223 0.032 0.000 2.042 472 L HA -0.250 4.090 4.340 0.000 0.000 0.210 472 L C 2.229 179.129 176.870 0.050 0.000 1.076 472 L CA 1.266 56.135 54.840 0.049 0.000 0.749 472 L CB -0.755 41.341 42.059 0.061 0.000 0.893 472 L HN 0.353 nan 8.230 nan 0.000 0.432 473 N N -0.479 118.244 118.700 0.038 0.000 2.381 473 N HA -0.157 4.583 4.740 0.000 0.000 0.182 473 N C 1.745 177.272 175.510 0.028 0.000 1.025 473 N CA 0.885 53.955 53.050 0.034 0.000 0.888 473 N CB -0.044 38.457 38.487 0.023 0.000 0.965 473 N HN 0.415 nan 8.380 nan 0.000 0.438 474 Q N -0.062 119.752 119.800 0.024 0.000 2.432 474 Q HA 0.131 4.471 4.340 0.000 0.000 0.205 474 Q C 1.074 177.087 176.000 0.022 0.000 0.945 474 Q CA 0.106 55.921 55.803 0.020 0.000 0.924 474 Q CB 0.106 28.853 28.738 0.016 0.000 1.016 474 Q HN 0.227 nan 8.270 nan 0.000 0.503 475 G N -0.134 108.684 108.800 0.029 0.000 2.537 475 G HA2 0.121 4.081 3.960 0.000 0.000 0.297 475 G HA3 0.121 4.081 3.960 0.000 0.000 0.297 475 G C 0.638 175.555 174.900 0.029 0.000 1.310 475 G CA -0.315 44.802 45.100 0.029 0.000 1.027 475 G HN -0.033 nan 8.290 nan 0.000 0.505 476 Q N -0.844 118.971 119.800 0.024 0.000 2.297 476 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 476 Q C 2.320 178.332 176.000 0.020 0.000 0.962 476 Q CA 0.412 56.225 55.803 0.017 0.000 0.879 476 Q CB -0.004 28.739 28.738 0.009 0.000 0.947 476 Q HN 0.438 nan 8.270 nan 0.000 0.462 477 L N 0.757 122.002 121.223 0.037 0.000 2.599 477 L HA 0.125 4.465 4.340 0.000 0.000 0.230 477 L C 0.559 177.482 176.870 0.089 0.000 1.141 477 L CA -0.407 54.465 54.840 0.052 0.000 0.877 477 L CB -0.118 41.999 42.059 0.097 0.000 1.009 477 L HN -0.036 nan 8.230 nan 0.000 0.447 478 A N 0.495 123.359 122.820 0.073 0.000 2.548 478 A HA 0.278 4.598 4.320 0.000 0.000 0.247 478 A C 0.418 178.055 177.584 0.087 0.000 1.067 478 A CA 0.624 52.710 52.037 0.081 0.000 0.757 478 A CB -0.088 18.944 19.000 0.053 0.000 0.996 478 A HN 0.401 nan 8.150 nan 0.000 0.504 479 S N 1.684 117.459 115.700 0.125 0.000 2.579 479 S HA 0.562 5.032 4.470 0.000 0.000 0.272 479 S C 0.618 175.306 174.600 0.146 0.000 1.141 479 S CA -0.505 57.775 58.200 0.134 0.000 0.843 479 S CB 0.641 63.946 63.200 0.175 0.000 1.122 479 S HN 0.464 nan 8.310 nan 0.000 0.468 480 I N 0.413 121.061 120.570 0.130 0.000 2.194 480 I HA -0.144 4.026 4.170 0.000 0.000 0.246 480 I C 2.177 178.386 176.117 0.153 0.000 1.093 480 I CA 1.831 63.199 61.300 0.113 0.000 1.355 480 I CB -0.356 37.701 38.000 0.096 0.000 1.046 480 I HN 0.731 nan 8.210 nan 0.000 0.413 481 F N 1.049 121.039 119.950 0.067 0.000 2.075 481 F HA -0.281 4.246 4.527 -0.000 0.000 0.297 481 F C 2.254 178.106 175.800 0.087 0.000 1.113 481 F CA 1.648 59.700 58.000 0.086 0.000 1.218 481 F CB -0.296 38.783 39.000 0.133 0.000 0.984 481 F HN -0.050 nan 8.300 nan 0.000 0.472 482 L N 0.900 122.330 121.223 0.346 0.000 2.012 482 L HA -0.237 4.103 4.340 0.000 0.000 0.210 482 L C 1.928 178.800 176.870 0.003 0.000 1.073 482 L CA 2.539 57.486 54.840 0.180 0.000 0.748 482 L CB -1.386 40.854 42.059 0.302 0.000 0.891 482 L HN 0.336 nan 8.230 nan 0.000 0.431 483 D N -1.580 118.836 120.400 0.026 0.000 2.097 483 D HA -0.257 4.383 4.640 0.000 0.000 0.197 483 D C 2.213 178.468 176.300 -0.075 0.000 0.984 483 D CA 1.471 55.460 54.000 -0.018 0.000 0.826 483 D CB -0.042 40.760 40.800 0.004 0.000 0.973 483 D HN 0.511 nan 8.370 nan 0.000 0.460 484 Q N -0.512 119.232 119.800 -0.093 0.000 2.050 484 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 484 Q C 1.792 177.670 176.000 -0.204 0.000 0.980 484 Q CA 1.313 57.037 55.803 -0.132 0.000 0.840 484 Q CB 0.141 28.810 28.738 -0.116 0.000 0.898 484 Q HN 0.021 nan 8.270 nan 0.000 0.424 485 K N -0.197 120.015 120.400 -0.313 0.000 2.148 485 K HA -0.086 4.234 4.320 0.000 0.000 0.204 485 K C 2.089 178.553 176.600 -0.228 0.000 1.050 485 K CA 0.845 56.936 56.287 -0.327 0.000 0.942 485 K CB -0.708 31.474 32.500 -0.529 0.000 0.724 485 K HN 0.335 nan 8.250 nan 0.000 0.446 486 C N 1.351 120.538 119.300 -0.188 0.000 2.446 486 C HA -0.048 4.412 4.460 0.000 0.000 0.277 486 C C 2.696 177.586 174.990 -0.166 0.000 1.275 486 C CA 0.425 59.355 59.018 -0.148 0.000 1.727 486 C CB -0.471 27.209 27.740 -0.100 0.000 2.010 486 C HN 0.507 nan 8.230 nan 0.000 0.486 487 Q N 0.940 120.646 119.800 -0.157 0.000 2.084 487 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 487 Q C 1.913 177.779 176.000 -0.223 0.000 0.978 487 Q CA 1.300 57.008 55.803 -0.157 0.000 0.844 487 Q CB -0.537 28.126 28.738 -0.125 0.000 0.898 487 Q HN 0.673 nan 8.270 nan 0.000 0.426 488 N N 1.065 119.604 118.700 -0.267 0.000 2.021 488 N HA -0.167 4.573 4.740 0.000 0.000 0.198 488 N C 1.920 177.077 175.510 -0.590 0.000 1.041 488 N CA 1.251 54.057 53.050 -0.406 0.000 0.862 488 N CB -0.513 37.736 38.487 -0.396 0.000 1.048 488 N HN 0.241 nan 8.380 nan 0.000 0.427 489 I N 0.738 121.013 120.570 -0.493 0.000 2.226 489 I HA -0.228 3.942 4.170 0.000 0.000 0.245 489 I C 2.024 177.886 176.117 -0.426 0.000 1.100 489 I CA 0.788 61.768 61.300 -0.532 0.000 1.374 489 I CB -0.199 37.551 38.000 -0.417 0.000 1.057 489 I HN 0.088 nan 8.210 nan 0.000 0.413 490 L N -0.177 120.874 121.223 -0.287 0.000 2.083 490 L HA -0.224 4.116 4.340 0.000 0.000 0.209 490 L C 2.246 179.009 176.870 -0.177 0.000 1.083 490 L CA 1.373 56.100 54.840 -0.189 0.000 0.752 490 L CB -0.470 41.509 42.059 -0.132 0.000 0.899 490 L HN 0.326 nan 8.230 nan 0.000 0.433 491 Q N -0.384 119.284 119.800 -0.220 0.000 2.403 491 Q HA 0.094 4.434 4.340 0.000 0.000 0.203 491 Q C 1.296 177.173 176.000 -0.204 0.000 0.932 491 Q CA 0.491 56.183 55.803 -0.184 0.000 0.945 491 Q CB 0.443 29.072 28.738 -0.181 0.000 1.045 491 Q HN 0.571 nan 8.270 nan 0.000 0.511 492 G N 2.447 111.073 108.800 -0.289 0.000 2.179 492 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 492 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 492 G C -0.218 174.481 174.900 -0.334 0.000 1.010 492 G CA 0.487 45.449 45.100 -0.230 0.000 0.736 492 G HN 0.387 nan 8.290 nan 0.000 0.513 493 N N -0.447 117.906 118.700 -0.579 0.000 2.527 493 N HA 0.609 5.349 4.740 0.000 0.000 0.236 493 N C 0.160 175.292 175.510 -0.631 0.000 0.999 493 N CA -0.933 51.863 53.050 -0.424 0.000 0.935 493 N CB 0.114 38.437 38.487 -0.274 0.000 1.132 493 N HN 0.035 nan 8.380 nan 0.000 0.511 494 F N 1.577 121.508 119.950 -0.033 0.000 2.772 494 F HA 0.327 4.854 4.527 0.001 0.000 0.302 494 F C 1.016 176.817 175.800 0.002 0.000 1.136 494 F CA -0.617 57.374 58.000 -0.014 0.000 1.322 494 F CB 0.050 39.053 39.000 0.004 0.000 0.967 494 F HN 0.320 nan 8.300 nan 0.000 0.513 495 K N 4.013 124.458 120.400 0.075 0.000 2.484 495 K HA 0.041 4.361 4.320 0.000 0.000 0.280 495 K C -2.350 174.273 176.600 0.038 0.000 1.013 495 K CA -1.384 54.934 56.287 0.051 0.000 1.029 495 K CB 0.417 32.920 32.500 0.004 0.000 0.902 495 K HN -0.056 nan 8.250 nan 0.000 0.481 496 P HA 0.018 nan 4.420 nan 0.000 0.271 496 P C -0.775 176.463 177.300 -0.103 0.000 1.233 496 P CA 0.077 63.144 63.100 -0.056 0.000 0.764 496 P CB 1.229 32.811 31.700 -0.195 0.000 0.825 497 D N 1.978 122.365 120.400 -0.021 0.000 2.394 497 D HA 0.114 4.754 4.640 0.000 0.000 0.226 497 D C -0.671 175.715 176.300 0.143 0.000 0.990 497 D CA 0.572 54.589 54.000 0.029 0.000 0.902 497 D CB 0.183 41.017 40.800 0.056 0.000 1.038 497 D HN 0.225 nan 8.370 nan 0.000 0.499 498 F N 0.686 120.608 119.950 -0.046 0.000 2.585 498 F HA 0.286 4.814 4.527 0.002 0.000 0.319 498 F C -1.175 174.632 175.800 0.012 0.000 1.165 498 F CA -1.115 56.891 58.000 0.011 0.000 0.949 498 F CB 0.691 39.778 39.000 0.144 0.000 1.218 498 F HN -0.269 nan 8.300 nan 0.000 0.453 499 Y N 5.614 125.674 120.300 -0.401 0.000 2.712 499 Y HA -0.028 4.523 4.550 0.002 0.000 0.333 499 Y C 1.430 177.193 175.900 -0.229 0.000 1.225 499 Y CA 0.503 58.340 58.100 -0.439 0.000 1.499 499 Y CB 0.455 38.319 38.460 -0.993 0.000 1.288 499 Y HN 0.734 nan 8.280 nan 0.000 0.575 500 L N 3.729 125.027 121.223 0.126 0.000 2.042 500 L HA -0.271 4.069 4.340 0.000 0.000 0.210 500 L C 2.311 179.235 176.870 0.090 0.000 1.076 500 L CA 1.843 56.788 54.840 0.174 0.000 0.749 500 L CB -0.286 41.898 42.059 0.210 0.000 0.893 500 L HN 0.790 nan 8.230 nan 0.000 0.432 501 K N -1.587 118.816 120.400 0.006 0.000 2.152 501 K HA -0.251 4.069 4.320 0.000 0.000 0.206 501 K C 1.904 178.555 176.600 0.085 0.000 1.048 501 K CA 1.690 57.976 56.287 -0.001 0.000 0.933 501 K CB -0.749 31.696 32.500 -0.092 0.000 0.721 501 K HN 0.259 nan 8.250 nan 0.000 0.447 502 Y N 1.014 121.267 120.300 -0.080 0.000 2.200 502 Y HA -0.091 4.459 4.550 0.000 0.000 0.290 502 Y C 2.268 178.135 175.900 -0.054 0.000 1.137 502 Y CA -0.019 57.998 58.100 -0.138 0.000 1.163 502 Y CB -0.563 37.605 38.460 -0.486 0.000 0.988 502 Y HN 0.031 nan 8.280 nan 0.000 0.518 503 I N -0.041 120.607 120.570 0.129 0.000 2.353 503 I HA -0.207 3.963 4.170 0.000 0.000 0.248 503 I C 2.535 178.553 176.117 -0.164 0.000 1.119 503 I CA 1.229 62.554 61.300 0.042 0.000 1.417 503 I CB -0.566 37.434 38.000 0.000 0.000 1.078 503 I HN 0.158 nan 8.210 nan 0.000 0.421 504 Q N 0.937 120.621 119.800 -0.193 0.000 2.124 504 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 504 Q C 2.228 178.211 176.000 -0.029 0.000 0.977 504 Q CA 1.725 57.444 55.803 -0.141 0.000 0.850 504 Q CB -0.235 28.499 28.738 -0.008 0.000 0.901 504 Q HN 0.545 nan 8.270 nan 0.000 0.429 505 K N 0.124 120.535 120.400 0.018 0.000 2.026 505 K HA -0.175 4.145 4.320 0.000 0.000 0.208 505 K C 1.353 177.969 176.600 0.027 0.000 1.048 505 K CA 1.763 58.072 56.287 0.035 0.000 0.929 505 K CB -0.057 32.480 32.500 0.062 0.000 0.713 505 K HN 0.108 nan 8.250 nan 0.000 0.439 506 D N 1.034 121.455 120.400 0.036 0.000 2.144 506 D HA -0.136 4.504 4.640 0.000 0.000 0.199 506 D C 2.097 178.406 176.300 0.016 0.000 0.984 506 D CA 0.907 54.929 54.000 0.037 0.000 0.834 506 D CB -0.134 40.711 40.800 0.075 0.000 0.955 506 D HN 0.250 nan 8.370 nan 0.000 0.465 507 L N 0.404 121.623 121.223 -0.008 0.000 2.027 507 L HA -0.122 4.218 4.340 0.000 0.000 0.206 507 L C 2.626 179.508 176.870 0.019 0.000 1.074 507 L CA 0.974 55.815 54.840 0.002 0.000 0.745 507 L CB -0.291 41.758 42.059 -0.016 0.000 0.898 507 L HN -0.039 nan 8.230 nan 0.000 0.433 508 R N 0.629 121.140 120.500 0.017 0.000 2.083 508 R HA -0.193 4.147 4.340 0.000 0.000 0.237 508 R C 2.227 178.540 176.300 0.022 0.000 1.137 508 R CA 1.644 57.758 56.100 0.024 0.000 0.951 508 R CB -0.320 29.994 30.300 0.024 0.000 0.851 508 R HN 0.301 nan 8.270 nan 0.000 0.434 509 L N 0.158 121.393 121.223 0.020 0.000 2.109 509 L HA -0.019 4.321 4.340 0.000 0.000 0.207 509 L C 2.781 179.661 176.870 0.016 0.000 1.086 509 L CA 0.997 55.847 54.840 0.017 0.000 0.760 509 L CB -0.592 41.476 42.059 0.016 0.000 0.910 509 L HN 0.371 nan 8.230 nan 0.000 0.437 510 A N 0.690 123.521 122.820 0.018 0.000 1.908 510 A HA -0.197 4.123 4.320 0.000 0.000 0.218 510 A C 2.201 179.802 177.584 0.028 0.000 1.181 510 A CA 1.578 53.627 52.037 0.019 0.000 0.627 510 A CB -0.666 18.347 19.000 0.021 0.000 0.818 510 A HN 0.350 nan 8.150 nan 0.000 0.445 511 I N -0.261 120.328 120.570 0.032 0.000 2.226 511 I HA -0.284 3.886 4.170 0.000 0.000 0.245 511 I C 2.927 179.063 176.117 0.031 0.000 1.100 511 I CA 1.044 62.365 61.300 0.036 0.000 1.374 511 I CB -0.363 37.658 38.000 0.035 0.000 1.057 511 I HN 0.364 nan 8.210 nan 0.000 0.413 512 A N 0.723 123.557 122.820 0.024 0.000 1.972 512 A HA -0.202 4.118 4.320 0.000 0.000 0.219 512 A C 2.250 179.845 177.584 0.018 0.000 1.169 512 A CA 1.409 53.458 52.037 0.020 0.000 0.635 512 A CB -0.670 18.339 19.000 0.015 0.000 0.810 512 A HN 0.399 nan 8.150 nan 0.000 0.446 513 L N 0.100 121.333 121.223 0.017 0.000 2.017 513 L HA 0.003 4.343 4.340 0.000 0.000 0.208 513 L C 2.347 179.230 176.870 0.021 0.000 1.073 513 L CA 2.409 57.255 54.840 0.010 0.000 0.745 513 L CB -1.104 40.955 42.059 0.000 0.000 0.894 513 L HN 0.268 nan 8.230 nan 0.000 0.432 514 G N -1.058 107.767 108.800 0.041 0.000 2.422 514 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 514 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 514 G C 1.437 176.379 174.900 0.071 0.000 1.146 514 G CA 0.751 45.899 45.100 0.081 0.000 0.769 514 G HN 0.529 nan 8.290 nan 0.000 0.547 515 D N 1.230 121.656 120.400 0.045 0.000 2.123 515 D HA -0.110 4.530 4.640 0.000 0.000 0.196 515 D C 2.713 179.030 176.300 0.027 0.000 0.992 515 D CA 1.281 55.300 54.000 0.032 0.000 0.833 515 D CB -0.168 40.645 40.800 0.022 0.000 0.954 515 D HN 0.247 nan 8.370 nan 0.000 0.455 516 A N 0.399 123.232 122.820 0.022 0.000 2.019 516 A HA -0.111 4.209 4.320 0.000 0.000 0.219 516 A C 2.120 179.714 177.584 0.015 0.000 1.164 516 A CA 1.749 53.794 52.037 0.014 0.000 0.644 516 A CB -0.279 18.725 19.000 0.006 0.000 0.805 516 A HN 0.311 nan 8.150 nan 0.000 0.449 517 V N -4.783 115.146 119.914 0.026 0.000 3.121 517 V HA 0.279 4.399 4.120 0.000 0.000 0.344 517 V C -0.048 176.082 176.094 0.059 0.000 1.390 517 V CA -0.102 62.215 62.300 0.029 0.000 1.177 517 V CB -1.159 30.670 31.823 0.009 0.000 1.163 517 V HN 0.421 nan 8.190 nan 0.000 0.484 518 N N 1.612 120.346 118.700 0.056 0.000 2.727 518 N HA -0.261 4.479 4.740 0.000 0.000 0.249 518 N C -0.273 175.291 175.510 0.091 0.000 1.048 518 N CA 1.582 54.665 53.050 0.055 0.000 0.714 518 N CB -1.994 36.514 38.487 0.036 0.000 0.959 518 N HN 1.000 nan 8.380 nan 0.000 0.544 519 H N -0.287 118.782 119.070 -0.002 0.000 2.685 519 H HA 0.437 4.993 4.556 -0.000 0.000 0.307 519 H C -2.380 172.949 175.328 0.001 0.000 1.017 519 H CA -1.756 54.291 56.048 -0.002 0.000 1.237 519 H CB 0.957 30.717 29.762 -0.004 0.000 1.409 519 H HN -0.066 nan 8.280 nan 0.000 0.488 520 P HA 0.040 nan 4.420 nan 0.000 0.265 520 P C -0.476 176.726 177.300 -0.164 0.000 1.193 520 P CA 0.050 63.044 63.100 -0.177 0.000 0.765 520 P CB 0.641 32.239 31.700 -0.171 0.000 0.823 521 T N -0.477 114.059 114.554 -0.031 0.000 3.585 521 T HA 0.285 4.635 4.350 0.000 0.000 0.252 521 T C -1.844 172.868 174.700 0.021 0.000 1.382 521 T CA -1.629 60.485 62.100 0.022 0.000 1.584 521 T CB 0.399 69.309 68.868 0.070 0.000 0.892 521 T HN 0.159 nan 8.240 nan 0.000 0.671 522 P HA -0.066 nan 4.420 nan 0.000 0.217 522 P C 1.492 178.815 177.300 0.039 0.000 1.150 522 P CA 0.669 63.779 63.100 0.016 0.000 0.832 522 P CB 0.166 31.868 31.700 0.003 0.000 0.787 523 M N 0.415 120.043 119.600 0.047 0.000 2.086 523 M HA -0.042 4.438 4.480 0.000 0.000 0.261 523 M C 2.243 178.596 176.300 0.088 0.000 1.067 523 M CA 1.858 57.200 55.300 0.070 0.000 1.116 523 M CB -1.576 31.067 32.600 0.072 0.000 1.348 523 M HN -0.099 nan 8.290 nan 0.000 0.407 524 A N -0.658 122.210 122.820 0.080 0.000 1.933 524 A HA -0.004 4.316 4.320 0.000 0.000 0.218 524 A C 2.329 179.964 177.584 0.085 0.000 1.175 524 A CA 2.029 54.119 52.037 0.088 0.000 0.628 524 A CB -1.310 17.732 19.000 0.070 0.000 0.814 524 A HN 0.557 nan 8.150 nan 0.000 0.444 525 A N -0.138 122.720 122.820 0.065 0.000 1.902 525 A HA 0.149 4.469 4.320 0.000 0.000 0.217 525 A C 2.509 180.132 177.584 0.065 0.000 1.181 525 A CA 2.153 54.223 52.037 0.056 0.000 0.623 525 A CB -0.998 18.024 19.000 0.037 0.000 0.818 525 A HN 1.031 nan 8.150 nan 0.000 0.443 526 A N -0.173 122.688 122.820 0.068 0.000 1.873 526 A HA 0.201 4.521 4.320 0.000 0.000 0.215 526 A C 2.533 180.178 177.584 0.102 0.000 1.186 526 A CA 2.030 54.109 52.037 0.070 0.000 0.616 526 A CB -1.118 17.923 19.000 0.069 0.000 0.823 526 A HN 1.089 nan 8.150 nan 0.000 0.442 527 A N 0.464 123.372 122.820 0.147 0.000 1.892 527 A HA -0.289 4.031 4.320 0.000 0.000 0.218 527 A C 1.981 179.742 177.584 0.295 0.000 1.188 527 A CA 2.385 54.563 52.037 0.236 0.000 0.631 527 A CB -0.867 18.303 19.000 0.284 0.000 0.822 527 A HN 0.620 nan 8.150 nan 0.000 0.447 528 N N -0.237 118.587 118.700 0.208 0.000 2.104 528 N HA -0.163 4.577 4.740 0.000 0.000 0.190 528 N C 1.593 177.195 175.510 0.152 0.000 1.024 528 N CA 1.780 54.939 53.050 0.182 0.000 0.853 528 N CB -0.186 38.361 38.487 0.100 0.000 1.008 528 N HN 0.457 nan 8.380 nan 0.000 0.424 529 E N -0.182 120.072 120.200 0.090 0.000 2.106 529 E HA -0.065 4.285 4.350 0.000 0.000 0.192 529 E C 2.115 178.714 176.600 -0.001 0.000 0.984 529 E CA 0.543 56.965 56.400 0.036 0.000 0.806 529 E CB -0.384 29.321 29.700 0.010 0.000 0.750 529 E HN 0.254 nan 8.360 nan 0.000 0.458 530 V N 0.626 120.529 119.914 -0.018 0.000 2.358 530 V HA -0.247 3.873 4.120 0.000 0.000 0.246 530 V C 2.039 178.056 176.094 -0.128 0.000 1.047 530 V CA 1.549 63.757 62.300 -0.153 0.000 1.035 530 V CB -0.687 31.001 31.823 -0.224 0.000 0.658 530 V HN 0.193 nan 8.190 nan 0.000 0.452 531 Y N 0.476 120.774 120.300 -0.004 0.000 2.242 531 Y HA -0.183 4.367 4.550 -0.001 0.000 0.291 531 Y C 2.481 178.378 175.900 -0.004 0.000 1.137 531 Y CA 1.622 59.732 58.100 0.016 0.000 1.181 531 Y CB -0.291 38.202 38.460 0.056 0.000 0.989 531 Y HN 0.160 nan 8.280 nan 0.000 0.527 532 K N -0.108 120.373 120.400 0.135 0.000 2.097 532 K HA -0.204 4.116 4.320 0.000 0.000 0.206 532 K C 2.221 178.826 176.600 0.009 0.000 1.049 532 K CA 1.362 57.686 56.287 0.062 0.000 0.933 532 K CB -0.143 32.383 32.500 0.042 0.000 0.717 532 K HN 0.129 nan 8.250 nan 0.000 0.442 533 R N 0.388 120.867 120.500 -0.034 0.000 2.083 533 R HA -0.147 4.193 4.340 0.000 0.000 0.237 533 R C 2.137 178.393 176.300 -0.073 0.000 1.137 533 R CA 1.565 57.619 56.100 -0.077 0.000 0.951 533 R CB -0.281 29.933 30.300 -0.143 0.000 0.851 533 R HN 0.223 nan 8.270 nan 0.000 0.434 534 A N 0.973 123.748 122.820 -0.075 0.000 1.908 534 A HA -0.196 4.124 4.320 0.000 0.000 0.218 534 A C 1.971 179.543 177.584 -0.020 0.000 1.181 534 A CA 1.722 53.722 52.037 -0.062 0.000 0.627 534 A CB -0.353 18.609 19.000 -0.064 0.000 0.818 534 A HN 0.357 nan 8.150 nan 0.000 0.445 535 K N -0.401 120.008 120.400 0.015 0.000 2.057 535 K HA -0.018 4.302 4.320 0.000 0.000 0.206 535 K C 2.221 178.815 176.600 -0.010 0.000 1.050 535 K CA 1.039 57.333 56.287 0.012 0.000 0.935 535 K CB -0.310 32.208 32.500 0.029 0.000 0.715 535 K HN 0.436 nan 8.250 nan 0.000 0.439 536 A N 1.062 123.871 122.820 -0.017 0.000 2.019 536 A HA -0.089 4.231 4.320 0.000 0.000 0.219 536 A C 1.661 179.227 177.584 -0.031 0.000 1.164 536 A CA 1.119 53.142 52.037 -0.025 0.000 0.644 536 A CB -0.405 18.577 19.000 -0.030 0.000 0.805 536 A HN 0.193 nan 8.150 nan 0.000 0.449 537 L N -0.413 120.787 121.223 -0.039 0.000 2.688 537 L HA 0.121 4.461 4.340 0.000 0.000 0.234 537 L C -0.306 176.542 176.870 -0.036 0.000 1.192 537 L CA -0.096 54.718 54.840 -0.042 0.000 0.984 537 L CB -0.356 41.669 42.059 -0.058 0.000 1.232 537 L HN 0.292 nan 8.230 nan 0.000 0.465 538 D N 0.165 120.548 120.400 -0.029 0.000 2.907 538 D HA -0.171 4.469 4.640 0.000 0.000 0.226 538 D C 0.805 177.090 176.300 -0.025 0.000 1.141 538 D CA 0.581 54.566 54.000 -0.025 0.000 0.779 538 D CB -0.290 40.497 40.800 -0.022 0.000 1.095 538 D HN 0.420 nan 8.370 nan 0.000 0.430 539 Q N -0.906 118.879 119.800 -0.025 0.000 2.319 539 Q HA 0.167 4.507 4.340 0.000 0.000 0.202 539 Q C 1.806 177.809 176.000 0.005 0.000 0.896 539 Q CA 0.082 55.873 55.803 -0.019 0.000 0.942 539 Q CB 0.434 29.148 28.738 -0.039 0.000 1.083 539 Q HN 0.184 nan 8.270 nan 0.000 0.510 540 S N 1.738 117.430 115.700 -0.014 0.000 2.392 540 S HA -0.143 4.327 4.470 0.000 0.000 0.232 540 S C 0.918 175.467 174.600 -0.086 0.000 1.041 540 S CA 1.548 59.724 58.200 -0.041 0.000 1.026 540 S CB 0.023 63.176 63.200 -0.079 0.000 0.845 540 S HN 0.387 nan 8.310 nan 0.000 0.465 541 D N 0.730 121.083 120.400 -0.078 0.000 2.340 541 D HA 0.199 4.840 4.640 0.000 0.000 0.217 541 D C 0.132 176.535 176.300 0.172 0.000 1.081 541 D CA 0.024 53.978 54.000 -0.077 0.000 0.842 541 D CB -0.046 40.666 40.800 -0.146 0.000 0.934 541 D HN 0.272 nan 8.370 nan 0.000 0.511 542 N N 0.644 119.425 118.700 0.136 0.000 2.448 542 N HA 0.076 4.816 4.740 0.000 0.000 0.274 542 N C -0.069 175.555 175.510 0.190 0.000 1.239 542 N CA -0.404 52.745 53.050 0.165 0.000 0.982 542 N CB 0.644 39.205 38.487 0.124 0.000 1.199 542 N HN -0.087 nan 8.380 nan 0.000 0.576 543 D N 0.128 120.647 120.400 0.197 0.000 2.419 543 D HA -0.044 4.596 4.640 0.000 0.000 0.236 543 D C 1.633 178.081 176.300 0.246 0.000 1.165 543 D CA 0.001 54.119 54.000 0.198 0.000 0.882 543 D CB 0.587 41.506 40.800 0.198 0.000 1.201 543 D HN 0.505 nan 8.370 nan 0.000 0.443 544 M N 1.175 120.944 119.600 0.282 0.000 2.260 544 M HA -0.185 4.295 4.480 0.000 0.000 0.261 544 M C 1.521 178.038 176.300 0.362 0.000 1.066 544 M CA 1.819 57.348 55.300 0.381 0.000 1.082 544 M CB -0.555 32.310 32.600 0.442 0.000 1.388 544 M HN 0.272 nan 8.290 nan 0.000 0.419 545 S N 0.969 116.847 115.700 0.297 0.000 2.469 545 S HA 0.082 4.552 4.470 0.000 0.000 0.238 545 S C 1.980 176.777 174.600 0.328 0.000 0.998 545 S CA 0.730 59.110 58.200 0.300 0.000 0.957 545 S CB -0.756 62.592 63.200 0.247 0.000 0.764 545 S HN 0.655 nan 8.310 nan 0.000 0.514 546 A N 1.049 123.963 122.820 0.156 0.000 2.248 546 A HA 0.209 4.529 4.320 0.000 0.000 0.210 546 A C 2.050 179.541 177.584 -0.154 0.000 1.174 546 A CA 0.767 52.591 52.037 -0.355 0.000 0.750 546 A CB -0.890 17.909 19.000 -0.335 0.000 0.780 546 A HN 0.502 nan 8.150 nan 0.000 0.478 547 V N -1.074 118.822 119.914 -0.029 0.000 2.568 547 V HA -0.294 3.826 4.120 0.000 0.000 0.253 547 V C 1.991 178.098 176.094 0.022 0.000 1.072 547 V CA 2.338 64.555 62.300 -0.139 0.000 1.084 547 V CB -0.891 30.658 31.823 -0.458 0.000 0.676 547 V HN 0.757 nan 8.190 nan 0.000 0.469 548 Y N 1.547 121.833 120.300 -0.022 0.000 2.173 548 Y HA -0.344 4.206 4.550 -0.001 0.000 0.282 548 Y C 2.499 178.410 175.900 0.020 0.000 1.192 548 Y CA 2.450 60.582 58.100 0.053 0.000 1.176 548 Y CB -0.133 38.364 38.460 0.062 0.000 0.969 548 Y HN 0.237 nan 8.280 nan 0.000 0.519 549 R N -0.333 120.170 120.500 0.005 0.000 2.237 549 R HA -0.031 4.309 4.340 0.000 0.000 0.219 549 R C 2.331 178.564 176.300 -0.111 0.000 1.080 549 R CA 0.657 56.718 56.100 -0.065 0.000 0.995 549 R CB -0.336 29.895 30.300 -0.117 0.000 0.875 549 R HN 0.418 nan 8.270 nan 0.000 0.462 550 A N -0.319 122.412 122.820 -0.149 0.000 2.119 550 A HA -0.113 4.207 4.320 0.000 0.000 0.217 550 A C 1.198 178.560 177.584 -0.369 0.000 1.153 550 A CA 0.944 52.821 52.037 -0.267 0.000 0.692 550 A CB -0.211 18.569 19.000 -0.366 0.000 0.799 550 A HN 0.312 nan 8.150 nan 0.000 0.458 551 Y N -0.741 119.433 120.300 -0.211 0.000 2.503 551 Y HA 0.332 4.882 4.550 0.001 0.000 0.277 551 Y C 0.844 176.649 175.900 -0.159 0.000 1.102 551 Y CA -0.558 57.421 58.100 -0.203 0.000 1.261 551 Y CB 0.033 38.341 38.460 -0.252 0.000 1.096 551 Y HN 0.064 nan 8.280 nan 0.000 0.546 552 I N 1.638 122.171 120.570 -0.062 0.000 2.826 552 I HA -0.186 3.984 4.170 0.000 0.000 0.295 552 I C 0.870 177.033 176.117 0.078 0.000 1.213 552 I CA 0.636 61.933 61.300 -0.005 0.000 1.436 552 I CB 0.186 38.170 38.000 -0.026 0.000 1.348 552 I HN 0.296 nan 8.210 nan 0.000 0.570 553 H N 0.000 119.043 119.070 -0.045 0.000 2.539 553 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 553 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 553 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 553 H HN 0.000 nan 8.280 nan 0.000 0.496