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_B 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 0.000 174.593 174.600 -0.011 0.000 1.055 262 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 262 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 263 I N 4.246 124.812 120.570 -0.006 0.000 2.845 263 I HA 0.346 4.516 4.170 -0.001 0.000 0.296 263 I C 0.582 176.684 176.117 -0.025 0.000 1.216 263 I CA 1.076 62.370 61.300 -0.010 0.000 1.438 263 I CB 0.958 38.959 38.000 0.002 0.000 1.342 263 I HN 0.436 nan 8.210 nan 0.000 0.577 264 T N 8.846 123.379 114.554 -0.035 0.000 2.832 264 T HA 0.459 4.809 4.350 -0.001 0.000 0.296 264 T C -2.282 172.366 174.700 -0.086 0.000 0.968 264 T CA -1.364 60.701 62.100 -0.058 0.000 1.107 264 T CB 0.343 69.183 68.868 -0.046 0.000 0.916 264 T HN 0.590 nan 8.240 nan 0.000 0.517 265 P HA 0.201 nan 4.420 nan 0.000 0.278 265 P C 0.028 177.223 177.300 -0.175 0.000 1.238 265 P CA -0.399 62.513 63.100 -0.313 0.000 0.794 265 P CB 0.506 31.813 31.700 -0.655 0.000 0.955 266 T N 0.890 115.402 114.554 -0.070 0.000 2.937 266 T HA -0.024 4.326 4.350 -0.001 0.000 0.316 266 T C 0.904 175.598 174.700 -0.009 0.000 1.079 266 T CA 0.295 62.396 62.100 0.001 0.000 1.131 266 T CB -0.253 68.656 68.868 0.069 0.000 1.000 266 T HN 0.268 nan 8.240 nan 0.000 0.549 267 D N 2.113 122.509 120.400 -0.007 0.000 2.219 267 D HA 0.032 4.672 4.640 -0.001 0.000 0.205 267 D C 0.709 177.020 176.300 0.019 0.000 0.970 267 D CA 1.144 55.143 54.000 -0.002 0.000 0.851 267 D CB 0.056 40.853 40.800 -0.005 0.000 0.943 267 D HN 0.527 nan 8.370 nan 0.000 0.488 268 K N 1.170 121.589 120.400 0.031 0.000 2.436 268 K HA 0.076 4.396 4.320 -0.001 0.000 0.275 268 K C 0.009 176.645 176.600 0.059 0.000 0.999 268 K CA 0.184 56.492 56.287 0.035 0.000 0.980 268 K CB 0.609 33.123 32.500 0.024 0.000 0.919 268 K HN -0.022 nan 8.250 nan 0.000 0.484 269 K N 3.209 123.637 120.400 0.047 0.000 2.378 269 K HA 0.122 4.442 4.320 -0.001 0.000 0.288 269 K C -0.152 176.493 176.600 0.075 0.000 1.057 269 K CA -0.108 56.216 56.287 0.061 0.000 0.971 269 K CB 0.371 32.898 32.500 0.044 0.000 0.975 269 K HN 0.283 nan 8.250 nan 0.000 0.475 270 I N 2.481 123.121 120.570 0.116 0.000 2.392 270 I HA 0.284 4.454 4.170 -0.001 0.000 0.295 270 I C 0.864 177.084 176.117 0.171 0.000 0.985 270 I CA -0.391 61.005 61.300 0.159 0.000 1.221 270 I CB 1.215 39.353 38.000 0.229 0.000 1.366 270 I HN 0.642 nan 8.210 nan 0.000 0.467 271 G N 4.853 113.757 108.800 0.174 0.000 2.417 271 G HA2 0.647 4.606 3.960 -0.001 0.000 0.334 271 G HA3 0.647 4.606 3.960 -0.001 0.000 0.334 271 G C -1.749 173.328 174.900 0.296 0.000 1.150 271 G CA -0.298 44.914 45.100 0.187 0.000 0.923 271 G HN 0.353 nan 8.290 nan 0.000 0.485 272 F N 1.167 121.208 119.950 0.152 0.000 2.585 272 F HA 0.543 5.069 4.527 -0.001 0.000 0.319 272 F C -0.829 175.090 175.800 0.198 0.000 1.165 272 F CA -0.870 57.227 58.000 0.161 0.000 0.949 272 F CB 1.786 40.816 39.000 0.050 0.000 1.218 272 F HN 0.246 nan 8.300 nan 0.000 0.453 273 L N 5.498 126.708 121.223 -0.021 0.000 2.305 273 L HA 0.789 5.129 4.340 -0.001 0.000 0.284 273 L C 0.028 177.050 176.870 0.254 0.000 1.013 273 L CA -0.972 54.041 54.840 0.289 0.000 0.819 273 L CB 1.581 43.776 42.059 0.226 0.000 1.227 273 L HN 0.885 nan 8.230 nan 0.000 0.417 274 G N 3.873 112.908 108.800 0.392 0.000 3.035 274 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.674 274 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.674 274 G C -0.682 174.425 174.900 0.344 0.000 1.159 274 G CA -0.898 44.380 45.100 0.298 0.000 1.098 274 G HN 0.547 nan 8.290 nan 0.000 0.473 275 L N 2.682 124.041 121.223 0.226 0.000 3.029 275 L HA 0.418 4.758 4.340 -0.001 0.000 0.231 275 L C 1.611 178.598 176.870 0.195 0.000 1.327 275 L CA 0.102 55.061 54.840 0.198 0.000 1.166 275 L CB -0.098 42.069 42.059 0.180 0.000 1.532 275 L HN 0.661 nan 8.230 nan 0.000 0.473 276 G N -0.299 108.630 108.800 0.215 0.000 2.504 276 G HA2 0.170 4.130 3.960 -0.001 0.000 0.257 276 G HA3 0.170 4.130 3.960 -0.001 0.000 0.257 276 G C 0.803 175.825 174.900 0.203 0.000 1.451 276 G CA -0.506 44.728 45.100 0.222 0.000 1.059 276 G HN 0.173 nan 8.290 nan 0.000 0.550 277 L N -0.744 120.609 121.223 0.218 0.000 2.012 277 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 277 L C 2.867 179.822 176.870 0.142 0.000 1.073 277 L CA 1.841 56.757 54.840 0.127 0.000 0.748 277 L CB -0.162 41.911 42.059 0.024 0.000 0.891 277 L HN 0.330 nan 8.230 nan 0.000 0.431 278 M N -1.817 117.902 119.600 0.197 0.000 2.299 278 M HA 0.090 4.570 4.480 -0.001 0.000 0.264 278 M C 2.331 178.713 176.300 0.135 0.000 1.095 278 M CA 1.385 56.789 55.300 0.173 0.000 1.165 278 M CB -1.933 30.792 32.600 0.208 0.000 1.349 278 M HN 0.315 nan 8.290 nan 0.000 0.446 279 G N -0.230 108.683 108.800 0.189 0.000 2.422 279 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 279 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 279 G C 1.797 176.625 174.900 -0.119 0.000 1.146 279 G CA 1.420 46.622 45.100 0.171 0.000 0.769 279 G HN 0.486 nan 8.290 nan 0.000 0.547 280 S N 0.448 116.171 115.700 0.039 0.000 2.359 280 S HA -0.035 4.435 4.470 -0.001 0.000 0.224 280 S C 2.508 177.146 174.600 0.064 0.000 1.035 280 S CA 2.016 60.290 58.200 0.123 0.000 1.018 280 S CB -0.707 62.648 63.200 0.258 0.000 0.876 280 S HN 0.457 nan 8.310 nan 0.000 0.448 281 G N 1.099 109.916 108.800 0.029 0.000 2.408 281 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.217 281 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.217 281 G C 1.413 176.265 174.900 -0.080 0.000 1.150 281 G CA 0.792 45.897 45.100 0.008 0.000 0.776 281 G HN 0.570 nan 8.290 nan 0.000 0.542 282 I N 0.439 120.910 120.570 -0.165 0.000 2.163 282 I HA -0.187 3.983 4.170 -0.001 0.000 0.243 282 I C 2.780 178.639 176.117 -0.430 0.000 1.085 282 I CA 0.682 61.819 61.300 -0.273 0.000 1.347 282 I CB -0.331 37.501 38.000 -0.280 0.000 1.044 282 I HN 0.023 nan 8.210 nan 0.000 0.408 283 V N -0.035 119.486 119.914 -0.656 0.000 2.295 283 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 283 V C 2.557 178.469 176.094 -0.303 0.000 1.049 283 V CA 2.115 64.006 62.300 -0.682 0.000 1.024 283 V CB -0.606 30.584 31.823 -1.055 0.000 0.648 283 V HN 0.369 nan 8.190 nan 0.000 0.447 284 S N 0.471 116.115 115.700 -0.093 0.000 2.359 284 S HA -0.233 4.237 4.470 -0.001 0.000 0.223 284 S C 1.887 176.490 174.600 0.006 0.000 1.039 284 S CA 1.827 60.074 58.200 0.079 0.000 1.042 284 S CB -0.489 62.790 63.200 0.131 0.000 0.915 284 S HN 0.635 nan 8.310 nan 0.000 0.439 285 N N 1.188 119.863 118.700 -0.042 0.000 2.244 285 N HA 0.045 4.784 4.740 -0.001 0.000 0.183 285 N C 1.701 177.195 175.510 -0.027 0.000 1.016 285 N CA 0.651 53.685 53.050 -0.028 0.000 0.866 285 N CB -0.387 38.078 38.487 -0.036 0.000 0.980 285 N HN 0.354 nan 8.380 nan 0.000 0.430 286 L N 0.733 121.892 121.223 -0.108 0.000 2.046 286 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 286 L C 2.237 179.169 176.870 0.104 0.000 1.077 286 L CA 0.891 55.667 54.840 -0.108 0.000 0.747 286 L CB -0.385 41.498 42.059 -0.292 0.000 0.896 286 L HN 0.104 nan 8.230 nan 0.000 0.432 287 L N -0.610 120.636 121.223 0.037 0.000 2.072 287 L HA -0.179 4.160 4.340 -0.001 0.000 0.205 287 L C 2.600 179.514 176.870 0.073 0.000 1.079 287 L CA 1.167 56.051 54.840 0.073 0.000 0.752 287 L CB -0.443 41.656 42.059 0.068 0.000 0.906 287 L HN 0.154 nan 8.230 nan 0.000 0.436 288 K N -0.384 120.051 120.400 0.059 0.000 2.113 288 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 288 K C 1.667 178.294 176.600 0.045 0.000 1.047 288 K CA 1.250 57.564 56.287 0.045 0.000 0.928 288 K CB -0.050 32.471 32.500 0.035 0.000 0.716 288 K HN 0.182 nan 8.250 nan 0.000 0.446 289 M N -0.588 119.060 119.600 0.080 0.000 2.505 289 M HA 0.122 4.602 4.480 -0.001 0.000 0.230 289 M C 0.717 177.001 176.300 -0.026 0.000 1.153 289 M CA 0.448 55.786 55.300 0.064 0.000 0.997 289 M CB 0.210 32.897 32.600 0.145 0.000 1.606 289 M HN 0.399 nan 8.290 nan 0.000 0.481 290 G N 0.534 109.331 108.800 -0.005 0.000 2.130 290 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 290 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 290 G C -0.283 174.526 174.900 -0.151 0.000 0.999 290 G CA -0.175 44.876 45.100 -0.082 0.000 0.686 290 G HN 0.534 nan 8.290 nan 0.000 0.515 291 H N 0.407 119.476 119.070 -0.003 0.000 2.551 291 H HA 0.551 5.107 4.556 -0.001 0.000 0.358 291 H C 0.666 176.003 175.328 0.015 0.000 1.151 291 H CA 0.762 56.813 56.048 0.005 0.000 1.374 291 H CB 0.874 30.638 29.762 0.003 0.000 1.473 291 H HN 0.098 nan 8.280 nan 0.000 0.574 292 T N 3.116 117.753 114.554 0.138 0.000 2.729 292 T HA 0.367 4.717 4.350 -0.001 0.000 0.296 292 T C -0.416 174.356 174.700 0.120 0.000 0.928 292 T CA -0.524 61.636 62.100 0.101 0.000 1.045 292 T CB -0.076 68.835 68.868 0.072 0.000 0.902 292 T HN 0.207 nan 8.240 nan 0.000 0.500 293 V N 3.834 123.808 119.914 0.101 0.000 2.588 293 V HA 0.457 4.577 4.120 -0.001 0.000 0.304 293 V C 0.167 176.319 176.094 0.096 0.000 1.042 293 V CA -0.879 61.480 62.300 0.100 0.000 0.877 293 V CB 2.258 34.112 31.823 0.052 0.000 0.996 293 V HN 0.855 nan 8.190 nan 0.000 0.425 294 T N 4.442 119.069 114.554 0.121 0.000 2.771 294 T HA 0.603 4.953 4.350 -0.001 0.000 0.281 294 T C -0.246 174.556 174.700 0.170 0.000 0.982 294 T CA -0.364 61.813 62.100 0.129 0.000 0.978 294 T CB 1.431 70.371 68.868 0.119 0.000 0.930 294 T HN 0.741 nan 8.240 nan 0.000 0.447 295 V N 1.453 121.467 119.914 0.167 0.000 2.769 295 V HA 0.940 5.060 4.120 -0.001 0.000 0.312 295 V C -1.180 175.093 176.094 0.299 0.000 1.058 295 V CA -1.135 61.286 62.300 0.201 0.000 0.952 295 V CB 1.865 33.720 31.823 0.052 0.000 1.019 295 V HN 0.982 nan 8.190 nan 0.000 0.445 296 W N 3.515 124.886 121.300 0.118 0.000 3.217 296 W HA 0.763 5.423 4.660 -0.000 0.000 0.323 296 W C -1.467 175.125 176.519 0.122 0.000 1.216 296 W CA -0.337 57.072 57.345 0.107 0.000 1.194 296 W CB 1.889 31.401 29.460 0.087 0.000 1.397 296 W HN 0.918 nan 8.180 nan 0.000 0.537 297 N N 2.731 120.830 118.700 -1.001 0.000 2.367 297 N HA 0.278 5.018 4.740 -0.001 0.000 0.278 297 N C 0.575 175.170 175.510 -1.525 0.000 1.117 297 N CA -0.612 51.834 53.050 -1.005 0.000 0.867 297 N CB 1.930 40.219 38.487 -0.330 0.000 1.649 297 N HN 0.583 nan 8.380 nan 0.000 0.479 298 R N 0.552 120.337 120.500 -1.191 0.000 2.119 298 R HA -0.046 4.294 4.340 -0.001 0.000 0.246 298 R C -0.215 175.887 176.300 -0.330 0.000 1.146 298 R CA 1.500 57.241 56.100 -0.598 0.000 0.962 298 R CB -0.286 29.926 30.300 -0.146 0.000 0.863 298 R HN 0.586 nan 8.270 nan 0.000 0.442 299 T N 0.406 114.805 114.554 -0.259 0.000 2.728 299 T HA 0.323 4.673 4.350 -0.001 0.000 0.296 299 T C 0.685 175.279 174.700 -0.178 0.000 0.940 299 T CA 0.040 62.048 62.100 -0.153 0.000 1.013 299 T CB 1.676 70.496 68.868 -0.081 0.000 0.912 299 T HN 0.338 nan 8.240 nan 0.000 0.484 300 A N 3.225 125.962 122.820 -0.139 0.000 1.972 300 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 300 A C 2.323 179.877 177.584 -0.050 0.000 1.169 300 A CA 1.258 53.230 52.037 -0.109 0.000 0.635 300 A CB -0.410 18.560 19.000 -0.050 0.000 0.810 300 A HN 0.676 nan 8.150 nan 0.000 0.446 301 E N -0.237 119.942 120.200 -0.035 0.000 2.160 301 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 301 E C 1.984 178.582 176.600 -0.004 0.000 0.991 301 E CA 1.574 57.965 56.400 -0.015 0.000 0.810 301 E CB -0.430 29.261 29.700 -0.015 0.000 0.742 301 E HN 0.709 nan 8.360 nan 0.000 0.466 302 K N -0.163 120.237 120.400 0.001 0.000 2.280 302 K HA -0.030 4.290 4.320 -0.001 0.000 0.202 302 K C 1.946 178.620 176.600 0.123 0.000 1.047 302 K CA 1.032 57.346 56.287 0.044 0.000 0.942 302 K CB -0.567 31.969 32.500 0.060 0.000 0.739 302 K HN 0.344 nan 8.250 nan 0.000 0.457 303 C N 0.734 120.105 119.300 0.118 0.000 2.481 303 C HA 0.009 4.469 4.460 -0.001 0.000 0.275 303 C C 1.695 176.795 174.990 0.183 0.000 1.419 303 C CA 0.002 59.160 59.018 0.234 0.000 1.773 303 C CB -0.653 27.170 27.740 0.138 0.000 1.862 303 C HN 0.476 nan 8.230 nan 0.000 0.530 304 D N 1.544 121.974 120.400 0.050 0.000 2.123 304 D HA -0.117 4.523 4.640 -0.001 0.000 0.196 304 D C 1.920 178.174 176.300 -0.077 0.000 0.992 304 D CA 1.123 55.122 54.000 -0.001 0.000 0.833 304 D CB -0.394 40.391 40.800 -0.026 0.000 0.954 304 D HN 0.406 nan 8.370 nan 0.000 0.455 305 L N -0.671 120.410 121.223 -0.236 0.000 2.189 305 L HA -0.163 4.177 4.340 -0.001 0.000 0.214 305 L C 1.628 178.179 176.870 -0.532 0.000 1.097 305 L CA 0.868 55.429 54.840 -0.465 0.000 0.764 305 L CB -0.362 41.240 42.059 -0.761 0.000 0.900 305 L HN 0.048 nan 8.230 nan 0.000 0.436 306 F N -1.512 118.438 119.950 -0.000 0.000 2.765 306 F HA 0.100 4.626 4.527 -0.001 0.000 0.302 306 F C 2.027 177.833 175.800 0.011 0.000 1.111 306 F CA -0.041 57.960 58.000 0.002 0.000 1.359 306 F CB -0.332 38.668 39.000 0.001 0.000 1.097 306 F HN -0.065 nan 8.300 nan 0.000 0.577 307 I N 0.821 121.456 120.570 0.108 0.000 2.179 307 I HA -0.325 3.845 4.170 -0.001 0.000 0.242 307 I C 2.771 178.920 176.117 0.054 0.000 1.088 307 I CA 1.720 63.067 61.300 0.079 0.000 1.357 307 I CB -0.581 37.447 38.000 0.045 0.000 1.051 307 I HN 0.268 nan 8.210 nan 0.000 0.409 308 Q N 0.891 120.704 119.800 0.022 0.000 2.224 308 Q HA -0.196 4.144 4.340 -0.001 0.000 0.203 308 Q C 1.523 177.541 176.000 0.030 0.000 0.970 308 Q CA 1.358 57.168 55.803 0.013 0.000 0.865 308 Q CB -0.332 28.398 28.738 -0.014 0.000 0.922 308 Q HN 0.556 nan 8.270 nan 0.000 0.445 309 E N 0.162 120.396 120.200 0.056 0.000 2.489 309 E HA 0.063 4.413 4.350 -0.001 0.000 0.193 309 E C 0.312 176.969 176.600 0.095 0.000 1.057 309 E CA 0.329 56.780 56.400 0.085 0.000 0.866 309 E CB 0.328 30.113 29.700 0.142 0.000 0.916 309 E HN 0.683 nan 8.360 nan 0.000 0.500 310 G N 0.985 109.840 108.800 0.092 0.000 2.134 310 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.209 310 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.209 310 G C 0.216 175.169 174.900 0.089 0.000 0.993 310 G CA 0.003 45.150 45.100 0.078 0.000 0.669 310 G HN 0.402 nan 8.290 nan 0.000 0.519 311 A N -0.063 122.829 122.820 0.120 0.000 2.351 311 A HA 0.761 5.081 4.320 -0.001 0.000 0.257 311 A C 0.750 178.396 177.584 0.103 0.000 1.087 311 A CA -0.071 52.032 52.037 0.110 0.000 0.798 311 A CB 0.475 19.552 19.000 0.129 0.000 1.033 311 A HN 0.487 nan 8.150 nan 0.000 0.488 312 R N 1.021 121.577 120.500 0.094 0.000 2.410 312 R HA 0.435 4.775 4.340 -0.001 0.000 0.288 312 R C -0.973 175.393 176.300 0.111 0.000 1.051 312 R CA -0.380 55.776 56.100 0.092 0.000 1.021 312 R CB 0.545 30.894 30.300 0.081 0.000 1.032 312 R HN 0.704 nan 8.270 nan 0.000 0.481 313 L N 3.016 124.306 121.223 0.111 0.000 2.265 313 L HA 0.338 4.677 4.340 -0.001 0.000 0.288 313 L C 0.845 177.803 176.870 0.147 0.000 1.058 313 L CA -0.513 54.407 54.840 0.132 0.000 0.809 313 L CB 1.489 43.616 42.059 0.114 0.000 1.179 313 L HN 0.737 nan 8.230 nan 0.000 0.429 314 G N 2.389 111.309 108.800 0.200 0.000 2.448 314 G HA2 0.390 4.350 3.960 -0.001 0.000 0.285 314 G HA3 0.390 4.350 3.960 -0.001 0.000 0.285 314 G C 0.526 175.603 174.900 0.295 0.000 1.176 314 G CA -0.432 44.796 45.100 0.212 0.000 0.852 314 G HN 0.696 nan 8.290 nan 0.000 0.530 315 R N -0.729 119.898 120.500 0.212 0.000 2.112 315 R HA 0.181 4.520 4.340 -0.001 0.000 0.216 315 R C 1.191 177.655 176.300 0.273 0.000 1.080 315 R CA 1.320 57.558 56.100 0.230 0.000 0.996 315 R CB 0.255 30.631 30.300 0.127 0.000 0.902 315 R HN 0.675 nan 8.270 nan 0.000 0.449 316 T N -4.165 110.410 114.554 0.035 0.000 2.843 316 T HA 0.312 4.662 4.350 -0.001 0.000 0.302 316 T C -2.515 171.836 174.700 -0.582 0.000 1.232 316 T CA -2.081 59.853 62.100 -0.276 0.000 1.009 316 T CB 2.316 71.101 68.868 -0.138 0.000 1.254 316 T HN -0.306 nan 8.240 nan 0.000 0.504 317 P HA -0.053 nan 4.420 nan 0.000 0.215 317 P C 1.749 178.841 177.300 -0.347 0.000 1.157 317 P CA 2.005 64.687 63.100 -0.697 0.000 0.874 317 P CB -0.327 30.926 31.700 -0.746 0.000 0.790 318 A N -0.185 122.466 122.820 -0.283 0.000 1.892 318 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 318 A C 2.331 179.839 177.584 -0.127 0.000 1.188 318 A CA 2.158 54.089 52.037 -0.177 0.000 0.631 318 A CB -1.469 17.448 19.000 -0.139 0.000 0.822 318 A HN 0.199 nan 8.150 nan 0.000 0.447 319 E N -0.675 119.456 120.200 -0.114 0.000 2.106 319 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 319 E C 1.898 178.473 176.600 -0.043 0.000 0.984 319 E CA 1.051 57.415 56.400 -0.059 0.000 0.806 319 E CB -0.078 29.604 29.700 -0.030 0.000 0.750 319 E HN 0.339 nan 8.360 nan 0.000 0.458 320 V N 0.118 119.995 119.914 -0.062 0.000 2.295 320 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 320 V C 2.278 178.361 176.094 -0.019 0.000 1.049 320 V CA 1.403 63.695 62.300 -0.014 0.000 1.024 320 V CB -0.270 31.557 31.823 0.006 0.000 0.648 320 V HN 0.201 nan 8.190 nan 0.000 0.447 321 V N -0.674 119.206 119.914 -0.057 0.000 2.407 321 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 321 V C 2.622 178.693 176.094 -0.039 0.000 1.055 321 V CA 2.308 64.578 62.300 -0.049 0.000 1.049 321 V CB -0.597 31.170 31.823 -0.093 0.000 0.662 321 V HN 0.569 nan 8.190 nan 0.000 0.455 322 S N -0.946 114.728 115.700 -0.043 0.000 2.383 322 S HA -0.193 4.277 4.470 -0.001 0.000 0.227 322 S C 2.101 176.692 174.600 -0.014 0.000 1.026 322 S CA 2.091 60.273 58.200 -0.031 0.000 0.981 322 S CB -0.243 62.938 63.200 -0.033 0.000 0.818 322 S HN 0.670 nan 8.310 nan 0.000 0.472 323 T N 0.810 115.361 114.554 -0.005 0.000 2.942 323 T HA 0.108 4.457 4.350 -0.001 0.000 0.265 323 T C 0.729 175.437 174.700 0.014 0.000 1.062 323 T CA 0.660 62.766 62.100 0.009 0.000 1.139 323 T CB -0.111 68.769 68.868 0.021 0.000 0.883 323 T HN 0.411 nan 8.240 nan 0.000 0.468 324 C N 1.438 120.745 119.300 0.012 0.000 2.401 324 C HA 0.425 4.884 4.460 -0.001 0.000 0.356 324 C C 1.441 176.431 174.990 -0.000 0.000 1.192 324 C CA -1.041 57.987 59.018 0.017 0.000 2.028 324 C CB 1.544 29.303 27.740 0.032 0.000 2.344 324 C HN 0.448 nan 8.230 nan 0.000 0.525 325 D N 0.214 120.612 120.400 -0.003 0.000 2.201 325 D HA 0.170 4.810 4.640 -0.001 0.000 0.209 325 D C 0.125 176.394 176.300 -0.052 0.000 0.961 325 D CA 1.331 55.319 54.000 -0.019 0.000 0.861 325 D CB 0.304 41.097 40.800 -0.011 0.000 0.997 325 D HN 0.467 nan 8.370 nan 0.000 0.486 326 I N 0.938 121.460 120.570 -0.079 0.000 2.466 326 I HA 0.180 4.350 4.170 -0.001 0.000 0.289 326 I C -0.682 175.299 176.117 -0.226 0.000 1.026 326 I CA -0.266 60.911 61.300 -0.205 0.000 1.078 326 I CB 2.344 40.166 38.000 -0.296 0.000 1.249 326 I HN -0.350 nan 8.210 nan 0.000 0.429 327 T N 6.006 120.411 114.554 -0.248 0.000 2.786 327 T HA 0.536 4.885 4.350 -0.001 0.000 0.283 327 T C -0.494 173.982 174.700 -0.373 0.000 0.992 327 T CA -0.351 61.661 62.100 -0.146 0.000 0.954 327 T CB 0.571 69.472 68.868 0.056 0.000 0.934 327 T HN 0.091 nan 8.240 nan 0.000 0.440 328 F N 1.953 121.762 119.950 -0.234 0.000 2.385 328 F HA 0.678 5.205 4.527 -0.000 0.000 0.336 328 F C 0.673 176.061 175.800 -0.688 0.000 1.100 328 F CA -0.823 56.888 58.000 -0.481 0.000 1.116 328 F CB 1.065 39.804 39.000 -0.435 0.000 1.166 328 F HN 0.588 nan 8.300 nan 0.000 0.511 329 A N 1.659 124.213 122.820 -0.444 0.000 2.386 329 A HA 0.665 4.985 4.320 -0.001 0.000 0.311 329 A C -1.430 176.024 177.584 -0.218 0.000 1.068 329 A CA -0.590 51.270 52.037 -0.295 0.000 0.743 329 A CB 1.448 20.428 19.000 -0.034 0.000 1.258 329 A HN 0.886 nan 8.150 nan 0.000 0.429 330 C N 3.720 122.959 119.300 -0.100 0.000 3.123 330 C HA 0.624 5.084 4.460 -0.001 0.000 0.284 330 C C -0.328 174.727 174.990 0.109 0.000 1.076 330 C CA -0.018 59.026 59.018 0.044 0.000 1.416 330 C CB -1.090 26.754 27.740 0.174 0.000 1.841 330 C HN 1.231 nan 8.230 nan 0.000 0.501 331 V N 3.173 123.136 119.914 0.080 0.000 3.181 331 V HA 0.810 4.929 4.120 -0.001 0.000 0.314 331 V C 0.983 177.085 176.094 0.012 0.000 1.173 331 V CA 0.289 62.646 62.300 0.094 0.000 1.052 331 V CB 1.410 33.312 31.823 0.131 0.000 1.123 331 V HN 0.668 nan 8.190 nan 0.000 0.454 332 S N 0.991 116.705 115.700 0.024 0.000 2.325 332 S HA 0.031 4.501 4.470 -0.001 0.000 0.214 332 S C 0.358 174.901 174.600 -0.095 0.000 1.031 332 S CA 0.954 59.107 58.200 -0.079 0.000 0.972 332 S CB -0.788 62.497 63.200 0.141 0.000 0.908 332 S HN 0.975 nan 8.310 nan 0.000 0.453 333 D N 1.652 122.053 120.400 0.001 0.000 2.449 333 D HA 0.477 5.117 4.640 -0.001 0.000 0.250 333 D C -2.307 174.006 176.300 0.022 0.000 1.050 333 D CA -2.213 51.793 54.000 0.010 0.000 1.024 333 D CB 0.364 41.184 40.800 0.034 0.000 1.218 333 D HN -0.085 nan 8.370 nan 0.000 0.566 334 P HA -0.228 nan 4.420 nan 0.000 0.215 334 P C 1.213 178.535 177.300 0.036 0.000 1.157 334 P CA 1.402 64.520 63.100 0.031 0.000 0.874 334 P CB 0.188 31.902 31.700 0.023 0.000 0.790 335 K N -0.331 120.089 120.400 0.033 0.000 2.044 335 K HA -0.211 4.108 4.320 -0.001 0.000 0.210 335 K C 1.993 178.621 176.600 0.047 0.000 1.049 335 K CA 1.897 58.205 56.287 0.035 0.000 0.927 335 K CB -0.684 31.836 32.500 0.033 0.000 0.713 335 K HN -0.010 nan 8.250 nan 0.000 0.443 336 A N 0.718 123.573 122.820 0.057 0.000 1.898 336 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 336 A C 2.298 179.934 177.584 0.087 0.000 1.181 336 A CA 1.747 53.831 52.037 0.077 0.000 0.620 336 A CB -0.745 18.307 19.000 0.087 0.000 0.819 336 A HN 0.491 nan 8.150 nan 0.000 0.442 337 A N -0.159 122.710 122.820 0.081 0.000 1.877 337 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 337 A C 2.132 179.770 177.584 0.090 0.000 1.186 337 A CA 1.849 53.949 52.037 0.104 0.000 0.620 337 A CB -0.445 18.618 19.000 0.104 0.000 0.822 337 A HN 0.519 nan 8.150 nan 0.000 0.443 338 K N -0.798 119.637 120.400 0.059 0.000 2.057 338 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 338 K C 1.859 178.471 176.600 0.021 0.000 1.049 338 K CA 1.636 57.943 56.287 0.032 0.000 0.931 338 K CB -0.231 32.280 32.500 0.019 0.000 0.714 338 K HN 0.559 nan 8.250 nan 0.000 0.440 339 D N 0.754 121.174 120.400 0.033 0.000 2.117 339 D HA -0.160 4.480 4.640 -0.001 0.000 0.198 339 D C 1.788 178.101 176.300 0.021 0.000 0.982 339 D CA 0.545 54.562 54.000 0.029 0.000 0.828 339 D CB 0.051 40.879 40.800 0.047 0.000 0.967 339 D HN -0.005 nan 8.370 nan 0.000 0.464 340 L N -0.245 121.004 121.223 0.044 0.000 2.127 340 L HA -0.093 4.247 4.340 -0.001 0.000 0.211 340 L C 1.978 178.808 176.870 -0.066 0.000 1.089 340 L CA 1.359 56.210 54.840 0.019 0.000 0.757 340 L CB -0.251 41.863 42.059 0.091 0.000 0.899 340 L HN 0.040 nan 8.230 nan 0.000 0.434 341 V N -0.998 118.883 119.914 -0.054 0.000 2.426 341 V HA -0.126 3.994 4.120 -0.001 0.000 0.242 341 V C 2.120 178.146 176.094 -0.114 0.000 1.036 341 V CA 1.600 63.822 62.300 -0.129 0.000 1.044 341 V CB -0.171 31.593 31.823 -0.098 0.000 0.688 341 V HN 0.383 nan 8.190 nan 0.000 0.462 342 L N -0.332 120.850 121.223 -0.069 0.000 2.554 342 L HA 0.356 4.696 4.340 -0.001 0.000 0.225 342 L C 1.524 178.365 176.870 -0.048 0.000 1.104 342 L CA 0.264 55.068 54.840 -0.059 0.000 0.866 342 L CB -0.455 41.579 42.059 -0.042 0.000 1.047 342 L HN 0.398 nan 8.230 nan 0.000 0.468 343 G N 0.801 109.577 108.800 -0.040 0.000 2.653 343 G HA2 0.261 4.221 3.960 -0.001 0.000 0.265 343 G HA3 0.261 4.221 3.960 -0.001 0.000 0.265 343 G C -2.384 172.492 174.900 -0.040 0.000 1.237 343 G CA -0.733 44.352 45.100 -0.026 0.000 0.946 343 G HN -0.096 nan 8.290 nan 0.000 0.522 344 P HA 0.149 nan 4.420 nan 0.000 0.268 344 P C 0.142 177.414 177.300 -0.046 0.000 1.204 344 P CA 0.165 63.248 63.100 -0.028 0.000 0.768 344 P CB 1.147 32.843 31.700 -0.007 0.000 0.842 345 S N 0.109 115.771 115.700 -0.062 0.000 3.533 345 S HA -0.157 4.313 4.470 -0.001 0.000 0.347 345 S C 1.014 175.515 174.600 -0.165 0.000 1.101 345 S CA 1.041 59.183 58.200 -0.096 0.000 1.009 345 S CB -1.725 61.431 63.200 -0.073 0.000 0.916 345 S HN 0.967 nan 8.310 nan 0.000 0.496 346 G N -0.001 108.709 108.800 -0.150 0.000 2.588 346 G HA2 0.438 4.398 3.960 -0.001 0.000 0.278 346 G HA3 0.438 4.398 3.960 -0.001 0.000 0.278 346 G C 1.002 175.770 174.900 -0.220 0.000 1.307 346 G CA -0.145 44.840 45.100 -0.193 0.000 1.016 346 G HN 0.318 nan 8.290 nan 0.000 0.503 347 V N -0.025 119.731 119.914 -0.263 0.000 2.332 347 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 347 V C 2.820 178.752 176.094 -0.269 0.000 1.055 347 V CA 1.692 63.797 62.300 -0.325 0.000 1.038 347 V CB -0.674 30.824 31.823 -0.543 0.000 0.651 347 V HN 0.489 nan 8.190 nan 0.000 0.450 348 L N 0.076 121.164 121.223 -0.224 0.000 2.079 348 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 348 L C 2.448 179.243 176.870 -0.126 0.000 1.081 348 L CA 1.903 56.644 54.840 -0.166 0.000 0.752 348 L CB -0.718 41.263 42.059 -0.131 0.000 0.896 348 L HN 0.378 nan 8.230 nan 0.000 0.433 349 Q N -1.229 118.500 119.800 -0.119 0.000 2.437 349 Q HA -0.068 4.271 4.340 -0.001 0.000 0.210 349 Q C 1.719 177.666 176.000 -0.089 0.000 0.972 349 Q CA 0.946 56.694 55.803 -0.092 0.000 0.903 349 Q CB -0.249 28.437 28.738 -0.085 0.000 0.967 349 Q HN 0.670 nan 8.270 nan 0.000 0.486 350 G N -0.347 108.387 108.800 -0.110 0.000 3.020 350 G HA2 0.121 4.081 3.960 -0.001 0.000 0.217 350 G HA3 0.121 4.081 3.960 -0.001 0.000 0.217 350 G C 0.542 175.394 174.900 -0.080 0.000 1.144 350 G CA -0.326 44.718 45.100 -0.093 0.000 0.760 350 G HN 0.058 nan 8.290 nan 0.000 0.548 351 I N 1.893 122.410 120.570 -0.089 0.000 2.529 351 I HA 0.341 4.510 4.170 -0.001 0.000 0.284 351 I C 0.494 176.583 176.117 -0.047 0.000 1.082 351 I CA 0.006 61.264 61.300 -0.068 0.000 1.406 351 I CB 0.666 38.620 38.000 -0.076 0.000 1.405 351 I HN 0.355 nan 8.210 nan 0.000 0.548 352 R N 5.438 125.919 120.500 -0.032 0.000 2.781 352 R HA 0.617 4.957 4.340 -0.001 0.000 0.269 352 R C -3.096 173.195 176.300 -0.014 0.000 1.025 352 R CA -1.979 54.107 56.100 -0.023 0.000 0.914 352 R CB 0.578 30.864 30.300 -0.022 0.000 1.236 352 R HN 0.118 nan 8.270 nan 0.000 0.465 353 P HA -0.028 nan 4.420 nan 0.000 0.260 353 P C 0.527 177.825 177.300 -0.003 0.000 1.172 353 P CA 2.164 65.261 63.100 -0.004 0.000 0.760 353 P CB 0.561 32.259 31.700 -0.004 0.000 0.773 354 G N 2.453 111.254 108.800 0.002 0.000 2.475 354 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.209 354 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.209 354 G C 0.016 174.916 174.900 0.000 0.000 1.127 354 G CA -0.455 44.646 45.100 0.001 0.000 0.681 354 G HN 0.486 nan 8.290 nan 0.000 0.517 355 K N 0.794 121.193 120.400 -0.003 0.000 2.518 355 K HA 0.402 4.722 4.320 -0.001 0.000 0.276 355 K C 0.125 176.730 176.600 0.009 0.000 0.974 355 K CA 0.414 56.698 56.287 -0.005 0.000 0.986 355 K CB 0.484 32.976 32.500 -0.012 0.000 0.901 355 K HN 0.462 nan 8.250 nan 0.000 0.497 356 C N 2.509 121.806 119.300 -0.006 0.000 2.498 356 C HA 0.419 4.879 4.460 -0.001 0.000 0.316 356 C C -0.767 174.226 174.990 0.005 0.000 1.209 356 C CA -0.898 58.113 59.018 -0.012 0.000 1.518 356 C CB 0.170 27.859 27.740 -0.084 0.000 2.147 356 C HN 0.716 nan 8.230 nan 0.000 0.483 357 Y N 2.034 122.247 120.300 -0.145 0.000 2.361 357 Y HA 0.678 5.228 4.550 -0.001 0.000 0.337 357 Y C -0.786 174.894 175.900 -0.366 0.000 0.965 357 Y CA -0.817 57.165 58.100 -0.196 0.000 1.091 357 Y CB 1.390 39.841 38.460 -0.016 0.000 1.182 357 Y HN 0.470 nan 8.280 nan 0.000 0.450 358 V N 6.151 125.553 119.914 -0.854 0.000 2.326 358 V HA 0.229 4.349 4.120 -0.001 0.000 0.281 358 V C -0.649 174.958 176.094 -0.812 0.000 1.015 358 V CA -0.891 60.963 62.300 -0.743 0.000 0.823 358 V CB 1.225 32.744 31.823 -0.506 0.000 1.009 358 V HN 0.682 nan 8.190 nan 0.000 0.436 359 D N 4.950 124.881 120.400 -0.782 0.000 2.313 359 D HA 0.370 5.010 4.640 -0.001 0.000 0.239 359 D C 0.549 176.744 176.300 -0.175 0.000 1.142 359 D CA -0.216 53.519 54.000 -0.443 0.000 0.847 359 D CB 1.642 42.369 40.800 -0.122 0.000 1.082 359 D HN 0.465 nan 8.370 nan 0.000 0.480 360 M N 1.191 120.734 119.600 -0.095 0.000 2.371 360 M HA 0.070 4.550 4.480 -0.001 0.000 0.246 360 M C 0.580 176.886 176.300 0.009 0.000 1.103 360 M CA -0.217 55.083 55.300 -0.001 0.000 1.010 360 M CB 0.411 33.049 32.600 0.064 0.000 1.457 360 M HN 0.079 nan 8.290 nan 0.000 0.486 361 S N 1.078 116.778 115.700 0.000 0.000 2.572 361 S HA 0.126 4.595 4.470 -0.001 0.000 0.279 361 S C 0.453 175.052 174.600 -0.001 0.000 1.341 361 S CA -0.111 58.089 58.200 0.000 0.000 1.043 361 S CB 0.725 63.936 63.200 0.018 0.000 0.887 361 S HN 0.197 nan 8.310 nan 0.000 0.516 362 T N 2.975 117.516 114.554 -0.023 0.000 2.747 362 T HA 0.476 4.826 4.350 -0.001 0.000 0.301 362 T C 0.227 174.924 174.700 -0.006 0.000 0.952 362 T CA -0.465 61.630 62.100 -0.008 0.000 0.983 362 T CB -0.269 68.604 68.868 0.008 0.000 0.930 362 T HN 0.563 nan 8.240 nan 0.000 0.494 363 V N 1.042 120.963 119.914 0.011 0.000 3.156 363 V HA 0.729 4.849 4.120 -0.001 0.000 0.311 363 V C -0.476 175.627 176.094 0.016 0.000 1.208 363 V CA -1.368 60.943 62.300 0.017 0.000 1.063 363 V CB 2.049 33.893 31.823 0.035 0.000 1.098 363 V HN 0.733 nan 8.190 nan 0.000 0.452 364 D N 0.566 120.975 120.400 0.015 0.000 2.354 364 D HA 0.367 5.006 4.640 -0.001 0.000 0.247 364 D C 1.078 177.384 176.300 0.010 0.000 1.138 364 D CA 0.180 54.185 54.000 0.009 0.000 0.958 364 D CB 2.070 42.874 40.800 0.007 0.000 1.144 364 D HN 0.918 nan 8.370 nan 0.000 0.458 365 A N 1.152 123.973 122.820 0.002 0.000 1.972 365 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 365 A C 1.650 179.232 177.584 -0.004 0.000 1.169 365 A CA 1.441 53.478 52.037 -0.000 0.000 0.635 365 A CB -0.402 18.591 19.000 -0.011 0.000 0.810 365 A HN 0.578 nan 8.150 nan 0.000 0.446 366 D N -0.699 119.698 120.400 -0.006 0.000 2.117 366 D HA -0.073 4.567 4.640 -0.001 0.000 0.198 366 D C 2.027 178.317 176.300 -0.016 0.000 0.982 366 D CA 1.749 55.741 54.000 -0.013 0.000 0.828 366 D CB -0.503 40.291 40.800 -0.010 0.000 0.967 366 D HN 0.376 nan 8.370 nan 0.000 0.464 367 T N 0.617 115.169 114.554 -0.003 0.000 2.708 367 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 367 T C 2.236 176.934 174.700 -0.003 0.000 1.037 367 T CA 1.818 63.919 62.100 0.001 0.000 1.146 367 T CB -0.343 68.537 68.868 0.020 0.000 0.865 367 T HN 0.153 nan 8.240 nan 0.000 0.435 368 V N 0.130 120.058 119.914 0.022 0.000 2.490 368 V HA -0.136 3.983 4.120 -0.001 0.000 0.250 368 V C 2.355 178.398 176.094 -0.085 0.000 1.061 368 V CA 2.015 64.342 62.300 0.046 0.000 1.064 368 V CB -1.658 30.252 31.823 0.144 0.000 0.670 368 V HN 0.360 nan 8.190 nan 0.000 0.461 369 T N 0.357 114.873 114.554 -0.064 0.000 2.777 369 T HA -0.175 4.174 4.350 -0.001 0.000 0.266 369 T C 1.846 176.463 174.700 -0.139 0.000 1.040 369 T CA 2.029 64.072 62.100 -0.095 0.000 1.141 369 T CB -0.276 68.561 68.868 -0.052 0.000 0.868 369 T HN 0.811 nan 8.240 nan 0.000 0.444 370 E N 0.607 120.743 120.200 -0.108 0.000 2.072 370 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 370 E C 2.200 178.707 176.600 -0.156 0.000 0.985 370 E CA 0.866 57.203 56.400 -0.105 0.000 0.801 370 E CB -0.199 29.463 29.700 -0.064 0.000 0.750 370 E HN 0.439 nan 8.360 nan 0.000 0.452 371 L N 0.538 121.648 121.223 -0.189 0.000 2.056 371 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 371 L C 2.759 179.312 176.870 -0.529 0.000 1.078 371 L CA 1.054 55.743 54.840 -0.252 0.000 0.749 371 L CB -0.487 41.497 42.059 -0.125 0.000 0.901 371 L HN 0.213 nan 8.230 nan 0.000 0.433 372 A N -0.492 121.815 122.820 -0.855 0.000 1.933 372 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 372 A C 2.265 179.614 177.584 -0.393 0.000 1.175 372 A CA 1.885 53.309 52.037 -1.021 0.000 0.628 372 A CB -0.536 17.997 19.000 -0.777 0.000 0.814 372 A HN 0.498 nan 8.150 nan 0.000 0.444 373 Q N 0.064 119.707 119.800 -0.262 0.000 2.079 373 Q HA -0.132 4.208 4.340 -0.001 0.000 0.200 373 Q C 2.037 177.967 176.000 -0.117 0.000 0.974 373 Q CA 2.364 58.081 55.803 -0.143 0.000 0.840 373 Q CB -0.333 28.339 28.738 -0.109 0.000 0.898 373 Q HN 0.660 nan 8.270 nan 0.000 0.430 374 V N -1.676 118.159 119.914 -0.131 0.000 2.427 374 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 374 V C 2.132 178.170 176.094 -0.092 0.000 1.051 374 V CA 1.465 63.705 62.300 -0.100 0.000 1.048 374 V CB -0.700 31.065 31.823 -0.096 0.000 0.666 374 V HN 0.336 nan 8.190 nan 0.000 0.456 375 I N 0.257 120.760 120.570 -0.112 0.000 2.202 375 I HA -0.155 4.015 4.170 -0.001 0.000 0.242 375 I C 2.594 178.699 176.117 -0.020 0.000 1.091 375 I CA 1.606 62.871 61.300 -0.059 0.000 1.368 375 I CB -0.306 37.700 38.000 0.010 0.000 1.058 375 I HN 0.197 nan 8.210 nan 0.000 0.410 376 V N 0.843 120.743 119.914 -0.023 0.000 2.407 376 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 376 V C 2.627 178.712 176.094 -0.014 0.000 1.055 376 V CA 2.107 64.408 62.300 0.001 0.000 1.049 376 V CB -0.720 31.105 31.823 0.003 0.000 0.662 376 V HN 0.617 nan 8.190 nan 0.000 0.455 377 S N 0.566 116.247 115.700 -0.032 0.000 2.442 377 S HA -0.167 4.303 4.470 -0.001 0.000 0.236 377 S C 1.689 176.274 174.600 -0.026 0.000 1.007 377 S CA 0.997 59.179 58.200 -0.030 0.000 0.965 377 S CB -0.356 62.821 63.200 -0.039 0.000 0.773 377 S HN 0.639 nan 8.310 nan 0.000 0.504 378 R N 0.541 121.024 120.500 -0.029 0.000 2.515 378 R HA 0.304 4.644 4.340 -0.001 0.000 0.294 378 R C 1.268 177.557 176.300 -0.018 0.000 1.021 378 R CA 0.386 56.469 56.100 -0.028 0.000 1.081 378 R CB 0.097 30.373 30.300 -0.040 0.000 1.263 378 R HN 0.591 nan 8.270 nan 0.000 0.557 379 G N 0.401 109.196 108.800 -0.008 0.000 2.176 379 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 379 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 379 G C 0.462 175.368 174.900 0.011 0.000 0.979 379 G CA -0.103 44.997 45.100 0.000 0.000 0.641 379 G HN 0.542 nan 8.290 nan 0.000 0.530 380 G N -0.606 108.205 108.800 0.017 0.000 2.599 380 G HA2 0.605 4.565 3.960 -0.001 0.000 0.264 380 G HA3 0.605 4.565 3.960 -0.001 0.000 0.264 380 G C 0.057 175.004 174.900 0.077 0.000 1.200 380 G CA -0.573 44.552 45.100 0.042 0.000 0.896 380 G HN 0.516 nan 8.290 nan 0.000 0.536 381 R N -0.916 119.642 120.500 0.098 0.000 2.664 381 R HA 0.536 4.875 4.340 -0.001 0.000 0.286 381 R C -1.633 174.794 176.300 0.211 0.000 0.967 381 R CA -0.593 55.584 56.100 0.128 0.000 0.933 381 R CB 2.240 32.583 30.300 0.072 0.000 1.146 381 R HN 0.424 nan 8.270 nan 0.000 0.468 382 F N 2.557 122.545 119.950 0.063 0.000 2.547 382 F HA 0.524 5.051 4.527 -0.001 0.000 0.316 382 F C -1.734 174.113 175.800 0.079 0.000 1.121 382 F CA -1.062 56.988 58.000 0.082 0.000 0.911 382 F CB 1.492 40.545 39.000 0.089 0.000 1.179 382 F HN 0.320 nan 8.300 nan 0.000 0.443 383 L N 5.692 126.548 121.223 -0.613 0.000 2.408 383 L HA 0.495 4.835 4.340 -0.001 0.000 0.268 383 L C -1.268 175.217 176.870 -0.642 0.000 0.986 383 L CA -0.311 54.319 54.840 -0.349 0.000 0.820 383 L CB 2.099 44.128 42.059 -0.050 0.000 1.303 383 L HN 0.707 nan 8.230 nan 0.000 0.411 384 E N 3.887 123.918 120.200 -0.281 0.000 2.216 384 E HA 0.728 5.077 4.350 -0.001 0.000 0.279 384 E C -0.853 175.710 176.600 -0.061 0.000 0.997 384 E CA -0.762 55.533 56.400 -0.175 0.000 0.817 384 E CB 1.805 31.517 29.700 0.019 0.000 1.096 384 E HN 0.699 nan 8.360 nan 0.000 0.393 385 A N 4.361 127.162 122.820 -0.032 0.000 3.453 385 A HA 0.329 4.648 4.320 -0.001 0.000 0.262 385 A C -2.553 175.026 177.584 -0.008 0.000 1.026 385 A CA -1.240 50.801 52.037 0.006 0.000 0.938 385 A CB 0.257 19.334 19.000 0.130 0.000 1.246 385 A HN 0.554 nan 8.150 nan 0.000 0.546 386 P HA 0.312 nan 4.420 nan 0.000 0.269 386 P C 0.028 177.310 177.300 -0.031 0.000 1.215 386 P CA 0.290 63.380 63.100 -0.016 0.000 0.780 386 P CB 1.330 33.017 31.700 -0.022 0.000 0.898 387 V N -1.399 118.509 119.914 -0.011 0.000 2.628 387 V HA 0.641 4.761 4.120 -0.001 0.000 0.306 387 V C -0.049 176.017 176.094 -0.046 0.000 1.045 387 V CA -0.892 61.395 62.300 -0.022 0.000 0.905 387 V CB 1.526 33.359 31.823 0.016 0.000 0.997 387 V HN 0.577 nan 8.190 nan 0.000 0.436 388 S N 2.666 118.320 115.700 -0.078 0.000 2.437 388 S HA 0.941 5.411 4.470 -0.001 0.000 0.305 388 S C 0.215 174.746 174.600 -0.115 0.000 1.109 388 S CA 0.642 58.763 58.200 -0.132 0.000 1.099 388 S CB 0.618 63.732 63.200 -0.143 0.000 1.004 388 S HN 2.158 nan 8.310 nan 0.000 0.475 389 G N 3.777 112.471 108.800 -0.177 0.000 2.441 389 G HA2 0.285 4.245 3.960 -0.001 0.000 0.222 389 G HA3 0.285 4.245 3.960 -0.001 0.000 0.222 389 G C -1.651 173.169 174.900 -0.133 0.000 1.254 389 G CA -0.084 44.951 45.100 -0.108 0.000 0.959 389 G HN 1.201 nan 8.290 nan 0.000 0.474 390 N N -1.952 116.748 118.700 0.000 0.000 3.179 390 N HA 0.348 5.087 4.740 -0.001 0.000 0.250 390 N C 0.743 176.318 175.510 0.109 0.000 1.507 390 N CA 0.090 53.199 53.050 0.098 0.000 0.883 390 N CB 0.970 39.513 38.487 0.093 0.000 1.435 390 N HN 0.720 nan 8.380 nan 0.000 0.532 391 Q N -0.946 118.923 119.800 0.115 0.000 2.077 391 Q HA -0.292 4.048 4.340 -0.001 0.000 0.206 391 Q C 1.391 177.420 176.000 0.047 0.000 0.989 391 Q CA 2.183 58.027 55.803 0.068 0.000 0.853 391 Q CB -0.090 28.663 28.738 0.025 0.000 0.907 391 Q HN 0.625 nan 8.270 nan 0.000 0.418 392 Q N 0.272 120.095 119.800 0.039 0.000 2.050 392 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 392 Q C 1.991 178.007 176.000 0.027 0.000 0.980 392 Q CA 1.698 57.518 55.803 0.027 0.000 0.840 392 Q CB -0.288 28.462 28.738 0.021 0.000 0.898 392 Q HN 0.541 nan 8.270 nan 0.000 0.424 393 L N -0.346 120.896 121.223 0.031 0.000 2.083 393 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 393 L C 2.534 179.419 176.870 0.025 0.000 1.083 393 L CA 1.345 56.200 54.840 0.026 0.000 0.752 393 L CB -0.744 41.329 42.059 0.022 0.000 0.899 393 L HN 0.251 nan 8.230 nan 0.000 0.433 394 S N 0.324 116.044 115.700 0.033 0.000 2.359 394 S HA -0.189 4.281 4.470 -0.001 0.000 0.224 394 S C 1.865 176.476 174.600 0.018 0.000 1.035 394 S CA 1.751 59.969 58.200 0.030 0.000 1.018 394 S CB -0.219 63.012 63.200 0.050 0.000 0.876 394 S HN 0.445 nan 8.310 nan 0.000 0.448 395 N N 1.868 120.583 118.700 0.024 0.000 2.120 395 N HA -0.058 4.682 4.740 -0.001 0.000 0.188 395 N C 1.117 176.636 175.510 0.014 0.000 1.024 395 N CA 1.434 54.496 53.050 0.020 0.000 0.852 395 N CB -0.706 37.793 38.487 0.021 0.000 1.003 395 N HN 0.485 nan 8.380 nan 0.000 0.424 396 D N -0.195 120.213 120.400 0.015 0.000 2.363 396 D HA 0.065 4.705 4.640 -0.001 0.000 0.220 396 D C 0.909 177.216 176.300 0.012 0.000 0.994 396 D CA 0.593 54.600 54.000 0.013 0.000 0.890 396 D CB -0.235 40.573 40.800 0.014 0.000 0.906 396 D HN 0.346 nan 8.370 nan 0.000 0.530 397 G N 1.183 109.988 108.800 0.009 0.000 2.198 397 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.257 397 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.257 397 G C 0.593 175.502 174.900 0.014 0.000 1.042 397 G CA 0.138 45.242 45.100 0.007 0.000 0.791 397 G HN 0.170 nan 8.290 nan 0.000 0.502 398 M N -0.080 119.530 119.600 0.016 0.000 2.685 398 M HA 0.375 4.855 4.480 -0.001 0.000 0.355 398 M C 1.046 177.358 176.300 0.019 0.000 1.197 398 M CA -0.233 55.079 55.300 0.020 0.000 0.947 398 M CB -0.148 32.464 32.600 0.020 0.000 1.346 398 M HN 0.228 nan 8.290 nan 0.000 0.516 399 L N 0.407 121.640 121.223 0.016 0.000 2.467 399 L HA 0.237 4.577 4.340 -0.001 0.000 0.270 399 L C 0.277 177.156 176.870 0.015 0.000 1.205 399 L CA -0.408 54.438 54.840 0.010 0.000 0.828 399 L CB 0.530 42.594 42.059 0.008 0.000 1.101 399 L HN -0.141 nan 8.230 nan 0.000 0.479 400 V N 3.573 123.492 119.914 0.008 0.000 2.370 400 V HA 0.317 4.436 4.120 -0.001 0.000 0.279 400 V C 0.117 176.214 176.094 0.004 0.000 1.029 400 V CA -0.297 62.026 62.300 0.039 0.000 0.870 400 V CB 1.380 33.226 31.823 0.038 0.000 0.984 400 V HN 0.409 nan 8.190 nan 0.000 0.451 401 I N 6.180 126.756 120.570 0.010 0.000 2.336 401 I HA 0.394 4.563 4.170 -0.001 0.000 0.292 401 I C -0.324 175.779 176.117 -0.022 0.000 0.991 401 I CA -0.124 61.120 61.300 -0.093 0.000 1.227 401 I CB 1.218 39.015 38.000 -0.338 0.000 1.366 401 I HN 0.329 nan 8.210 nan 0.000 0.466 402 L N 6.691 127.874 121.223 -0.068 0.000 2.294 402 L HA 0.771 5.111 4.340 -0.001 0.000 0.283 402 L C -0.044 176.772 176.870 -0.090 0.000 1.015 402 L CA -0.474 54.327 54.840 -0.064 0.000 0.831 402 L CB 1.247 43.234 42.059 -0.119 0.000 1.217 402 L HN 0.682 nan 8.230 nan 0.000 0.420 403 A N 3.285 126.046 122.820 -0.098 0.000 2.380 403 A HA 1.000 5.320 4.320 -0.001 0.000 0.315 403 A C -0.712 176.674 177.584 -0.330 0.000 1.101 403 A CA -0.405 51.577 52.037 -0.093 0.000 0.771 403 A CB 1.986 21.057 19.000 0.119 0.000 1.287 403 A HN 0.782 nan 8.150 nan 0.000 0.436 404 A N -0.032 122.626 122.820 -0.270 0.000 2.589 404 A HA 0.916 5.236 4.320 -0.001 0.000 0.296 404 A C 0.205 177.732 177.584 -0.094 0.000 1.062 404 A CA 0.390 52.163 52.037 -0.440 0.000 0.686 404 A CB 0.766 19.582 19.000 -0.306 0.000 1.282 404 A HN 2.825 nan 8.150 nan 0.000 0.404 405 G N 0.639 109.430 108.800 -0.016 0.000 2.390 405 G HA2 0.154 4.114 3.960 -0.001 0.000 0.202 405 G HA3 0.154 4.114 3.960 -0.001 0.000 0.202 405 G C -0.769 174.322 174.900 0.319 0.000 1.210 405 G CA 0.155 45.365 45.100 0.184 0.000 1.271 405 G HN 1.222 nan 8.290 nan 0.000 0.543 406 D N 1.155 121.717 120.400 0.269 0.000 2.342 406 D HA 0.360 5.000 4.640 -0.001 0.000 0.260 406 D C 1.536 177.963 176.300 0.211 0.000 1.278 406 D CA -0.242 53.885 54.000 0.211 0.000 0.910 406 D CB 1.398 42.289 40.800 0.151 0.000 1.079 406 D HN 0.496 nan 8.370 nan 0.000 0.496 407 R N 3.284 123.857 120.500 0.122 0.000 2.081 407 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 407 R C 2.058 178.330 176.300 -0.047 0.000 1.131 407 R CA 1.997 58.000 56.100 -0.161 0.000 0.960 407 R CB -0.725 29.439 30.300 -0.226 0.000 0.856 407 R HN 0.519 nan 8.270 nan 0.000 0.436 408 G N 0.671 109.474 108.800 0.005 0.000 2.440 408 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 408 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 408 G C 1.252 176.163 174.900 0.020 0.000 1.154 408 G CA 0.845 45.948 45.100 0.006 0.000 0.767 408 G HN 0.341 nan 8.290 nan 0.000 0.552 409 L N -0.390 120.863 121.223 0.049 0.000 2.083 409 L HA 0.011 4.350 4.340 -0.001 0.000 0.209 409 L C 2.449 179.365 176.870 0.076 0.000 1.083 409 L CA 1.506 56.367 54.840 0.035 0.000 0.752 409 L CB -0.948 41.133 42.059 0.036 0.000 0.899 409 L HN 0.369 nan 8.230 nan 0.000 0.433 410 Y N 0.797 121.119 120.300 0.037 0.000 2.128 410 Y HA -0.265 4.285 4.550 -0.001 0.000 0.284 410 Y C 2.399 178.334 175.900 0.059 0.000 1.154 410 Y CA 2.329 60.509 58.100 0.133 0.000 1.149 410 Y CB -0.222 38.284 38.460 0.076 0.000 0.976 410 Y HN 0.392 nan 8.280 nan 0.000 0.505 411 E N -0.470 119.697 120.200 -0.056 0.000 2.150 411 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 411 E C 1.627 178.144 176.600 -0.138 0.000 0.985 411 E CA 1.080 57.390 56.400 -0.150 0.000 0.814 411 E CB -0.137 29.525 29.700 -0.064 0.000 0.752 411 E HN 0.540 nan 8.360 nan 0.000 0.466 412 D N 0.140 120.480 120.400 -0.099 0.000 2.218 412 D HA -0.114 4.525 4.640 -0.001 0.000 0.204 412 D C 1.386 177.598 176.300 -0.146 0.000 0.976 412 D CA 0.734 54.676 54.000 -0.096 0.000 0.853 412 D CB -0.216 40.541 40.800 -0.072 0.000 0.939 412 D HN 0.197 nan 8.370 nan 0.000 0.481 413 C N 0.167 119.315 119.300 -0.253 0.000 2.573 413 C HA 0.146 4.605 4.460 -0.001 0.000 0.273 413 C C 2.663 177.365 174.990 -0.479 0.000 1.346 413 C CA -0.334 58.412 59.018 -0.454 0.000 1.702 413 C CB -1.298 25.890 27.740 -0.921 0.000 1.751 413 C HN 0.277 nan 8.230 nan 0.000 0.583 414 S N 2.311 117.850 115.700 -0.269 0.000 2.380 414 S HA -0.233 4.237 4.470 -0.001 0.000 0.229 414 S C 2.293 176.853 174.600 -0.067 0.000 1.050 414 S CA 2.641 60.748 58.200 -0.155 0.000 1.100 414 S CB -0.259 62.874 63.200 -0.113 0.000 0.984 414 S HN 0.834 nan 8.310 nan 0.000 0.434 415 S N -0.063 115.625 115.700 -0.020 0.000 2.402 415 S HA -0.098 4.372 4.470 -0.001 0.000 0.229 415 S C 2.130 176.783 174.600 0.090 0.000 1.021 415 S CA 1.269 59.525 58.200 0.094 0.000 0.974 415 S CB -1.224 62.083 63.200 0.177 0.000 0.800 415 S HN 0.695 nan 8.310 nan 0.000 0.484 416 C N 0.933 120.174 119.300 -0.098 0.000 2.453 416 C HA 0.136 4.595 4.460 -0.001 0.000 0.277 416 C C 2.418 177.317 174.990 -0.152 0.000 1.262 416 C CA 0.314 59.126 59.018 -0.342 0.000 1.718 416 C CB -1.760 25.715 27.740 -0.442 0.000 2.031 416 C HN 0.547 nan 8.230 nan 0.000 0.480 417 F N 1.207 121.103 119.950 -0.089 0.000 2.186 417 F HA -0.108 4.419 4.527 -0.001 0.000 0.299 417 F C 2.582 178.353 175.800 -0.049 0.000 1.090 417 F CA 1.181 59.141 58.000 -0.067 0.000 1.307 417 F CB -1.325 37.647 39.000 -0.046 0.000 1.019 417 F HN 0.371 nan 8.300 nan 0.000 0.489 418 Q N -0.490 119.391 119.800 0.136 0.000 2.167 418 Q HA -0.086 4.254 4.340 -0.001 0.000 0.202 418 Q C 2.453 178.488 176.000 0.059 0.000 0.970 418 Q CA 1.211 57.062 55.803 0.080 0.000 0.855 418 Q CB -0.282 28.489 28.738 0.055 0.000 0.911 418 Q HN 0.375 nan 8.270 nan 0.000 0.438 419 A N 1.388 124.237 122.820 0.049 0.000 1.873 419 A HA -0.183 4.137 4.320 -0.001 0.000 0.215 419 A C 2.075 179.659 177.584 0.000 0.000 1.186 419 A CA 1.681 53.736 52.037 0.029 0.000 0.616 419 A CB -0.537 18.475 19.000 0.021 0.000 0.823 419 A HN 0.531 nan 8.150 nan 0.000 0.442 420 M N -1.753 117.840 119.600 -0.013 0.000 2.514 420 M HA 0.281 4.761 4.480 -0.001 0.000 0.258 420 M C 0.860 177.169 176.300 0.015 0.000 1.119 420 M CA 0.977 56.264 55.300 -0.020 0.000 1.111 420 M CB 0.027 32.600 32.600 -0.046 0.000 1.390 420 M HN 0.202 nan 8.290 nan 0.000 0.475 421 G N 0.688 109.512 108.800 0.040 0.000 2.519 421 G HA2 0.352 4.311 3.960 -0.001 0.000 0.307 421 G HA3 0.352 4.311 3.960 -0.001 0.000 0.307 421 G C -0.228 174.694 174.900 0.036 0.000 1.266 421 G CA -0.645 44.478 45.100 0.038 0.000 0.970 421 G HN 0.217 nan 8.290 nan 0.000 0.481 422 K N -0.739 119.681 120.400 0.033 0.000 2.137 422 K HA 0.118 4.438 4.320 -0.001 0.000 0.202 422 K C 0.663 177.283 176.600 0.033 0.000 1.052 422 K CA 1.374 57.680 56.287 0.033 0.000 0.961 422 K CB 0.155 32.676 32.500 0.035 0.000 0.741 422 K HN 0.511 nan 8.250 nan 0.000 0.452 423 T N -1.250 113.330 114.554 0.044 0.000 2.749 423 T HA 0.291 4.641 4.350 -0.001 0.000 0.310 423 T C -2.059 172.671 174.700 0.050 0.000 1.496 423 T CA -0.648 61.468 62.100 0.026 0.000 1.006 423 T CB 1.615 70.498 68.868 0.024 0.000 1.457 423 T HN 0.147 nan 8.240 nan 0.000 0.497 424 S N 1.276 116.972 115.700 -0.007 0.000 2.540 424 S HA 0.815 5.285 4.470 -0.001 0.000 0.275 424 S C -1.900 172.702 174.600 0.005 0.000 1.123 424 S CA -0.646 57.599 58.200 0.075 0.000 0.907 424 S CB 0.882 64.124 63.200 0.071 0.000 1.081 424 S HN 0.536 nan 8.310 nan 0.000 0.476 425 F N 2.835 122.809 119.950 0.040 0.000 2.520 425 F HA 0.602 5.129 4.527 -0.000 0.000 0.322 425 F C -0.578 175.186 175.800 -0.061 0.000 1.103 425 F CA -0.933 57.075 58.000 0.014 0.000 0.926 425 F CB 1.728 40.702 39.000 -0.044 0.000 1.154 425 F HN 0.629 nan 8.300 nan 0.000 0.453 426 F N 4.348 124.217 119.950 -0.134 0.000 2.411 426 F HA 0.518 5.045 4.527 -0.001 0.000 0.352 426 F C -0.403 175.306 175.800 -0.151 0.000 1.123 426 F CA -0.617 57.155 58.000 -0.380 0.000 1.044 426 F CB 0.911 39.468 39.000 -0.738 0.000 1.135 426 F HN 0.379 nan 8.300 nan 0.000 0.461 427 L N 6.211 127.004 121.223 -0.717 0.000 2.857 427 L HA 0.467 4.806 4.340 -0.001 0.000 0.249 427 L C 1.010 177.596 176.870 -0.474 0.000 1.172 427 L CA 0.320 54.914 54.840 -0.410 0.000 0.980 427 L CB -0.407 41.488 42.059 -0.273 0.000 1.299 427 L HN 0.986 nan 8.230 nan 0.000 0.535 428 G N 0.242 108.533 108.800 -0.848 0.000 2.601 428 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.224 428 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.224 428 G C -0.401 174.311 174.900 -0.314 0.000 1.171 428 G CA -0.079 44.785 45.100 -0.394 0.000 1.009 428 G HN 0.080 nan 8.290 nan 0.000 0.589 429 E N -0.331 119.794 120.200 -0.125 0.000 2.390 429 E HA 0.456 4.806 4.350 -0.001 0.000 0.261 429 E C 1.085 177.649 176.600 -0.059 0.000 1.076 429 E CA 0.140 56.512 56.400 -0.047 0.000 0.905 429 E CB 0.937 30.628 29.700 -0.017 0.000 0.984 429 E HN 1.370 nan 8.360 nan 0.000 0.427 430 V N 4.069 123.990 119.914 0.011 0.000 2.644 430 V HA 0.357 4.476 4.120 -0.001 0.000 0.305 430 V C 1.894 177.995 176.094 0.013 0.000 1.053 430 V CA 1.781 64.112 62.300 0.052 0.000 1.186 430 V CB 0.052 31.950 31.823 0.125 0.000 0.895 430 V HN 1.159 nan 8.190 nan 0.000 0.490 431 G N 3.887 112.693 108.800 0.010 0.000 2.436 431 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.204 431 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.204 431 G C 0.817 175.693 174.900 -0.041 0.000 1.026 431 G CA 0.275 45.369 45.100 -0.011 0.000 0.658 431 G HN 0.565 nan 8.290 nan 0.000 0.499 432 N N 1.512 120.168 118.700 -0.074 0.000 2.188 432 N HA 0.085 4.825 4.740 -0.001 0.000 0.184 432 N C 2.486 177.928 175.510 -0.113 0.000 1.018 432 N CA 1.908 54.896 53.050 -0.102 0.000 0.858 432 N CB -0.521 37.882 38.487 -0.141 0.000 0.989 432 N HN 0.742 nan 8.380 nan 0.000 0.426 433 A N 1.049 123.796 122.820 -0.122 0.000 1.898 433 A HA 0.071 4.391 4.320 -0.001 0.000 0.216 433 A C 2.377 179.915 177.584 -0.077 0.000 1.181 433 A CA 1.753 53.721 52.037 -0.115 0.000 0.620 433 A CB -0.793 18.138 19.000 -0.115 0.000 0.819 433 A HN 0.295 nan 8.150 nan 0.000 0.442 434 A N 0.012 122.804 122.820 -0.046 0.000 1.883 434 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 434 A C 2.129 179.688 177.584 -0.041 0.000 1.186 434 A CA 1.980 54.000 52.037 -0.028 0.000 0.624 434 A CB -0.491 18.507 19.000 -0.003 0.000 0.822 434 A HN 0.542 nan 8.150 nan 0.000 0.444 435 K N -1.721 118.649 120.400 -0.050 0.000 2.057 435 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 435 K C 2.095 178.653 176.600 -0.070 0.000 1.049 435 K CA 1.710 57.964 56.287 -0.055 0.000 0.931 435 K CB -0.241 32.224 32.500 -0.058 0.000 0.714 435 K HN 0.462 nan 8.250 nan 0.000 0.440 436 M N 0.493 120.039 119.600 -0.090 0.000 2.132 436 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 436 M C 2.141 178.374 176.300 -0.112 0.000 1.065 436 M CA 1.443 56.675 55.300 -0.114 0.000 1.122 436 M CB -0.136 32.377 32.600 -0.145 0.000 1.365 436 M HN 0.053 nan 8.290 nan 0.000 0.411 437 M N -0.207 119.334 119.600 -0.098 0.000 2.117 437 M HA -0.126 4.354 4.480 -0.001 0.000 0.262 437 M C 1.701 177.963 176.300 -0.063 0.000 1.065 437 M CA 1.854 57.101 55.300 -0.087 0.000 1.114 437 M CB -0.648 31.913 32.600 -0.065 0.000 1.361 437 M HN 0.365 nan 8.290 nan 0.000 0.408 438 L N -1.020 120.175 121.223 -0.046 0.000 2.083 438 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 438 L C 2.295 179.144 176.870 -0.035 0.000 1.083 438 L CA 1.119 55.942 54.840 -0.028 0.000 0.752 438 L CB -0.652 41.396 42.059 -0.019 0.000 0.899 438 L HN 0.327 nan 8.230 nan 0.000 0.433 439 I N -1.253 119.284 120.570 -0.054 0.000 2.233 439 I HA -0.222 3.948 4.170 -0.001 0.000 0.243 439 I C 2.443 178.516 176.117 -0.073 0.000 1.093 439 I CA 0.754 62.019 61.300 -0.058 0.000 1.380 439 I CB -0.203 37.752 38.000 -0.074 0.000 1.067 439 I HN -0.047 nan 8.210 nan 0.000 0.413 440 V N 1.352 121.206 119.914 -0.100 0.000 2.282 440 V HA -0.316 3.804 4.120 -0.001 0.000 0.249 440 V C 2.080 178.107 176.094 -0.111 0.000 1.057 440 V CA 2.152 64.377 62.300 -0.126 0.000 1.032 440 V CB -0.803 30.926 31.823 -0.156 0.000 0.645 440 V HN 0.456 nan 8.190 nan 0.000 0.447 441 N N -0.876 117.776 118.700 -0.079 0.000 2.331 441 N HA -0.059 4.681 4.740 -0.001 0.000 0.180 441 N C 1.659 177.160 175.510 -0.014 0.000 1.019 441 N CA 1.093 54.115 53.050 -0.048 0.000 0.881 441 N CB -0.343 38.145 38.487 0.003 0.000 0.972 441 N HN 0.469 nan 8.380 nan 0.000 0.435 442 M N 0.204 119.797 119.600 -0.012 0.000 2.086 442 M HA -0.142 4.337 4.480 -0.001 0.000 0.261 442 M C 1.450 177.765 176.300 0.024 0.000 1.067 442 M CA 1.368 56.676 55.300 0.013 0.000 1.116 442 M CB 0.013 32.620 32.600 0.011 0.000 1.348 442 M HN -0.088 nan 8.290 nan 0.000 0.407 443 V N 0.360 120.265 119.914 -0.015 0.000 2.295 443 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 443 V C 2.268 178.358 176.094 -0.007 0.000 1.049 443 V CA 2.137 64.422 62.300 -0.025 0.000 1.024 443 V CB -0.891 30.879 31.823 -0.088 0.000 0.648 443 V HN 0.587 nan 8.190 nan 0.000 0.447 444 Q N -0.169 119.591 119.800 -0.067 0.000 2.050 444 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 444 Q C 2.313 178.388 176.000 0.125 0.000 0.980 444 Q CA 1.884 57.622 55.803 -0.109 0.000 0.840 444 Q CB -0.505 28.106 28.738 -0.212 0.000 0.898 444 Q HN 0.692 nan 8.270 nan 0.000 0.424 445 G N -0.692 108.187 108.800 0.131 0.000 2.402 445 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 445 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 445 G C 1.474 176.582 174.900 0.347 0.000 1.162 445 G CA 0.898 46.121 45.100 0.206 0.000 0.777 445 G HN 0.293 nan 8.290 nan 0.000 0.539 446 S N 0.348 116.202 115.700 0.258 0.000 2.368 446 S HA -0.086 4.384 4.470 -0.001 0.000 0.225 446 S C 1.920 176.712 174.600 0.319 0.000 1.030 446 S CA 0.938 59.299 58.200 0.269 0.000 0.999 446 S CB -0.372 62.941 63.200 0.188 0.000 0.844 446 S HN 0.334 nan 8.310 nan 0.000 0.459 447 F N 2.075 122.107 119.950 0.138 0.000 2.126 447 F HA -0.081 4.447 4.527 0.000 0.000 0.299 447 F C 2.193 178.135 175.800 0.238 0.000 1.096 447 F CA 1.350 59.439 58.000 0.149 0.000 1.255 447 F CB -0.631 38.426 39.000 0.096 0.000 0.997 447 F HN 0.148 nan 8.300 nan 0.000 0.479 448 M N 0.512 120.305 119.600 0.321 0.000 2.159 448 M HA -0.053 4.427 4.480 -0.001 0.000 0.263 448 M C 2.220 178.597 176.300 0.128 0.000 1.063 448 M CA 2.007 57.454 55.300 0.245 0.000 1.110 448 M CB -0.931 31.944 32.600 0.458 0.000 1.374 448 M HN 0.128 nan 8.290 nan 0.000 0.411 449 A N -1.206 121.734 122.820 0.201 0.000 1.902 449 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 449 A C 2.210 179.814 177.584 0.033 0.000 1.181 449 A CA 2.333 54.444 52.037 0.124 0.000 0.623 449 A CB -1.418 17.694 19.000 0.186 0.000 0.818 449 A HN 0.564 nan 8.150 nan 0.000 0.443 450 T N 0.335 114.909 114.554 0.033 0.000 2.708 450 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 450 T C 1.785 176.391 174.700 -0.157 0.000 1.037 450 T CA 1.602 63.687 62.100 -0.026 0.000 1.146 450 T CB -0.434 68.482 68.868 0.080 0.000 0.865 450 T HN 0.432 nan 8.240 nan 0.000 0.435 451 I N 1.350 121.764 120.570 -0.260 0.000 2.226 451 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 451 I C 2.858 178.870 176.117 -0.175 0.000 1.100 451 I CA 1.176 62.313 61.300 -0.271 0.000 1.374 451 I CB -0.436 37.356 38.000 -0.346 0.000 1.057 451 I HN 0.187 nan 8.210 nan 0.000 0.413 452 A N 0.127 122.847 122.820 -0.168 0.000 1.933 452 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 452 A C 2.305 179.531 177.584 -0.596 0.000 1.175 452 A CA 1.895 53.819 52.037 -0.188 0.000 0.628 452 A CB -0.620 18.323 19.000 -0.094 0.000 0.814 452 A HN 0.493 nan 8.150 nan 0.000 0.444 453 E N -0.517 119.206 120.200 -0.795 0.000 2.077 453 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 453 E C 2.020 178.399 176.600 -0.368 0.000 0.989 453 E CA 1.137 57.026 56.400 -0.851 0.000 0.800 453 E CB -0.416 29.030 29.700 -0.423 0.000 0.746 453 E HN 0.505 nan 8.360 nan 0.000 0.452 454 G N 0.788 109.454 108.800 -0.224 0.000 2.402 454 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.216 454 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.216 454 G C 1.546 176.400 174.900 -0.077 0.000 1.162 454 G CA 0.591 45.624 45.100 -0.112 0.000 0.777 454 G HN 0.198 nan 8.290 nan 0.000 0.539 455 L N 1.084 122.271 121.223 -0.060 0.000 2.056 455 L HA -0.056 4.283 4.340 -0.001 0.000 0.207 455 L C 3.366 180.267 176.870 0.051 0.000 1.078 455 L CA 1.733 56.594 54.840 0.034 0.000 0.749 455 L CB -0.633 41.504 42.059 0.130 0.000 0.901 455 L HN 0.429 nan 8.230 nan 0.000 0.433 456 T N -2.262 112.263 114.554 -0.048 0.000 2.904 456 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 456 T C 1.817 176.495 174.700 -0.037 0.000 1.059 456 T CA 0.762 62.810 62.100 -0.088 0.000 1.137 456 T CB -0.397 68.321 68.868 -0.250 0.000 0.879 456 T HN 0.109 nan 8.240 nan 0.000 0.467 457 L N 1.865 123.057 121.223 -0.053 0.000 2.093 457 L HA 0.290 4.630 4.340 -0.001 0.000 0.208 457 L C 2.826 179.690 176.870 -0.011 0.000 1.085 457 L CA 1.591 56.421 54.840 -0.016 0.000 0.755 457 L CB -1.340 40.707 42.059 -0.021 0.000 0.904 457 L HN 0.356 nan 8.230 nan 0.000 0.435 458 A N -0.943 121.871 122.820 -0.010 0.000 1.877 458 A HA -0.293 4.027 4.320 -0.001 0.000 0.216 458 A C 2.257 179.842 177.584 0.002 0.000 1.186 458 A CA 1.809 53.845 52.037 -0.001 0.000 0.620 458 A CB -0.762 18.240 19.000 0.004 0.000 0.822 458 A HN 0.567 nan 8.150 nan 0.000 0.443 459 Q N -0.008 119.800 119.800 0.013 0.000 2.045 459 Q HA -0.137 4.203 4.340 -0.001 0.000 0.206 459 Q C 1.786 177.773 176.000 -0.021 0.000 0.991 459 Q CA 2.570 58.382 55.803 0.014 0.000 0.851 459 Q CB -0.715 28.052 28.738 0.048 0.000 0.911 459 Q HN 0.311 nan 8.270 nan 0.000 0.418 460 V N 0.417 120.304 119.914 -0.045 0.000 2.970 460 V HA -0.127 3.993 4.120 -0.001 0.000 0.260 460 V C 1.817 177.872 176.094 -0.066 0.000 1.100 460 V CA 1.847 64.086 62.300 -0.101 0.000 1.122 460 V CB -0.741 30.991 31.823 -0.152 0.000 0.721 460 V HN 0.705 nan 8.190 nan 0.000 0.483 461 T N -2.858 111.676 114.554 -0.034 0.000 3.186 461 T HA 0.405 4.755 4.350 -0.001 0.000 0.257 461 T C 1.388 176.078 174.700 -0.017 0.000 1.029 461 T CA 0.495 62.582 62.100 -0.022 0.000 0.916 461 T CB 0.475 69.336 68.868 -0.011 0.000 1.041 461 T HN 0.750 nan 8.240 nan 0.000 0.562 462 G N 1.356 110.144 108.800 -0.020 0.000 2.143 462 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.248 462 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.248 462 G C -0.085 174.811 174.900 -0.007 0.000 0.991 462 G CA -0.115 44.977 45.100 -0.014 0.000 0.689 462 G HN 0.621 nan 8.290 nan 0.000 0.522 463 Q N 0.109 119.906 119.800 -0.005 0.000 2.212 463 Q HA 0.592 4.932 4.340 -0.001 0.000 0.238 463 Q C 0.387 176.388 176.000 0.001 0.000 0.955 463 Q CA -0.073 55.729 55.803 -0.002 0.000 0.906 463 Q CB 1.486 30.223 28.738 -0.001 0.000 1.215 463 Q HN 0.417 nan 8.270 nan 0.000 0.478 464 S N 0.644 116.344 115.700 0.001 0.000 2.465 464 S HA 0.073 4.543 4.470 -0.001 0.000 0.279 464 S C 0.868 175.469 174.600 0.002 0.000 1.201 464 S CA -0.214 57.986 58.200 0.001 0.000 1.053 464 S CB 0.532 63.730 63.200 -0.002 0.000 0.953 464 S HN 0.461 nan 8.310 nan 0.000 0.488 465 Q N 2.571 122.375 119.800 0.005 0.000 2.096 465 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 465 Q C 1.942 177.937 176.000 -0.009 0.000 0.982 465 Q CA 1.769 57.574 55.803 0.004 0.000 0.850 465 Q CB -0.208 28.538 28.738 0.013 0.000 0.901 465 Q HN 0.831 nan 8.270 nan 0.000 0.422 466 Q N 0.298 120.090 119.800 -0.014 0.000 2.096 466 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 466 Q C 1.804 177.796 176.000 -0.012 0.000 0.982 466 Q CA 2.213 58.004 55.803 -0.019 0.000 0.850 466 Q CB -0.369 28.357 28.738 -0.020 0.000 0.901 466 Q HN 0.309 nan 8.270 nan 0.000 0.422 467 T N 0.915 115.465 114.554 -0.007 0.000 2.867 467 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 467 T C 1.582 176.282 174.700 -0.000 0.000 1.057 467 T CA 0.937 63.035 62.100 -0.003 0.000 1.136 467 T CB -0.297 68.570 68.868 -0.002 0.000 0.874 467 T HN 0.248 nan 8.240 nan 0.000 0.466 468 L N 1.361 122.583 121.223 -0.001 0.000 2.012 468 L HA 0.006 4.346 4.340 -0.001 0.000 0.210 468 L C 2.138 179.009 176.870 0.003 0.000 1.073 468 L CA 1.516 56.357 54.840 0.002 0.000 0.748 468 L CB -0.889 41.170 42.059 0.000 0.000 0.891 468 L HN 0.173 nan 8.230 nan 0.000 0.431 469 L N -0.350 120.870 121.223 -0.004 0.000 2.046 469 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 469 L C 2.042 178.914 176.870 0.003 0.000 1.077 469 L CA 1.933 56.771 54.840 -0.005 0.000 0.747 469 L CB -1.151 40.896 42.059 -0.019 0.000 0.896 469 L HN 0.321 nan 8.230 nan 0.000 0.432 470 D N -0.192 120.209 120.400 0.000 0.000 2.123 470 D HA -0.208 4.431 4.640 -0.001 0.000 0.196 470 D C 2.322 178.628 176.300 0.010 0.000 0.992 470 D CA 1.971 55.972 54.000 0.003 0.000 0.833 470 D CB -0.198 40.602 40.800 -0.000 0.000 0.954 470 D HN 0.451 nan 8.370 nan 0.000 0.455 471 I N 0.406 120.983 120.570 0.011 0.000 2.202 471 I HA -0.221 3.949 4.170 -0.001 0.000 0.242 471 I C 2.434 178.565 176.117 0.024 0.000 1.091 471 I CA 0.651 61.960 61.300 0.016 0.000 1.368 471 I CB -0.148 37.861 38.000 0.015 0.000 1.058 471 I HN -0.025 nan 8.210 nan 0.000 0.410 472 L N 0.473 121.713 121.223 0.029 0.000 2.042 472 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 472 L C 2.158 179.057 176.870 0.047 0.000 1.076 472 L CA 1.245 56.112 54.840 0.045 0.000 0.749 472 L CB -0.737 41.354 42.059 0.053 0.000 0.893 472 L HN 0.349 nan 8.230 nan 0.000 0.432 473 N N -0.489 118.232 118.700 0.036 0.000 2.381 473 N HA -0.148 4.591 4.740 -0.001 0.000 0.182 473 N C 1.743 177.270 175.510 0.028 0.000 1.025 473 N CA 0.810 53.880 53.050 0.033 0.000 0.888 473 N CB -0.031 38.469 38.487 0.023 0.000 0.965 473 N HN 0.380 nan 8.380 nan 0.000 0.438 474 Q N -0.164 119.651 119.800 0.024 0.000 2.424 474 Q HA 0.158 4.497 4.340 -0.001 0.000 0.204 474 Q C 1.076 177.089 176.000 0.023 0.000 0.933 474 Q CA 0.093 55.908 55.803 0.020 0.000 0.929 474 Q CB 0.071 28.819 28.738 0.016 0.000 1.037 474 Q HN 0.232 nan 8.270 nan 0.000 0.511 475 G N -0.130 108.688 108.800 0.030 0.000 2.537 475 G HA2 0.133 4.093 3.960 -0.001 0.000 0.297 475 G HA3 0.133 4.093 3.960 -0.001 0.000 0.297 475 G C 0.590 175.509 174.900 0.032 0.000 1.310 475 G CA -0.303 44.815 45.100 0.031 0.000 1.027 475 G HN -0.031 nan 8.290 nan 0.000 0.505 476 Q N -0.843 118.975 119.800 0.029 0.000 2.435 476 Q HA 0.103 4.443 4.340 -0.001 0.000 0.207 476 Q C 2.255 178.271 176.000 0.026 0.000 0.956 476 Q CA 0.287 56.104 55.803 0.022 0.000 0.917 476 Q CB 0.101 28.847 28.738 0.014 0.000 0.997 476 Q HN 0.438 nan 8.270 nan 0.000 0.497 477 L N 0.671 121.921 121.223 0.046 0.000 2.591 477 L HA 0.155 4.495 4.340 -0.001 0.000 0.228 477 L C 0.528 177.454 176.870 0.094 0.000 1.133 477 L CA -0.394 54.486 54.840 0.065 0.000 0.880 477 L CB -0.007 42.123 42.059 0.117 0.000 1.033 477 L HN -0.045 nan 8.230 nan 0.000 0.450 478 A N 0.385 123.250 122.820 0.075 0.000 2.548 478 A HA 0.310 4.630 4.320 -0.001 0.000 0.247 478 A C 0.371 178.005 177.584 0.083 0.000 1.067 478 A CA 0.594 52.679 52.037 0.081 0.000 0.757 478 A CB -0.064 18.968 19.000 0.054 0.000 0.996 478 A HN 0.385 nan 8.150 nan 0.000 0.504 479 S N 1.735 117.506 115.700 0.118 0.000 2.579 479 S HA 0.551 5.020 4.470 -0.001 0.000 0.272 479 S C 0.627 175.311 174.600 0.140 0.000 1.141 479 S CA -0.536 57.740 58.200 0.125 0.000 0.843 479 S CB 0.628 63.924 63.200 0.160 0.000 1.122 479 S HN 0.484 nan 8.310 nan 0.000 0.468 480 I N 0.496 121.141 120.570 0.124 0.000 2.194 480 I HA -0.149 4.020 4.170 -0.001 0.000 0.246 480 I C 2.187 178.394 176.117 0.150 0.000 1.093 480 I CA 1.855 63.221 61.300 0.110 0.000 1.355 480 I CB -0.382 37.674 38.000 0.094 0.000 1.046 480 I HN 0.728 nan 8.210 nan 0.000 0.413 481 F N 1.282 121.273 119.950 0.069 0.000 2.069 481 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 481 F C 2.284 178.150 175.800 0.110 0.000 1.113 481 F CA 1.738 59.795 58.000 0.095 0.000 1.214 481 F CB -0.328 38.753 39.000 0.135 0.000 0.978 481 F HN -0.064 nan 8.300 nan 0.000 0.474 482 L N 0.732 122.154 121.223 0.331 0.000 2.012 482 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 482 L C 1.952 178.823 176.870 0.002 0.000 1.073 482 L CA 2.562 57.509 54.840 0.179 0.000 0.748 482 L CB -1.144 41.092 42.059 0.294 0.000 0.891 482 L HN 0.301 nan 8.230 nan 0.000 0.431 483 D N -1.762 118.653 120.400 0.025 0.000 2.097 483 D HA -0.247 4.393 4.640 -0.001 0.000 0.197 483 D C 2.142 178.400 176.300 -0.070 0.000 0.984 483 D CA 1.127 55.117 54.000 -0.015 0.000 0.826 483 D CB -0.028 40.777 40.800 0.007 0.000 0.973 483 D HN 0.385 nan 8.370 nan 0.000 0.460 484 Q N 0.348 120.095 119.800 -0.087 0.000 2.050 484 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 484 Q C 1.775 177.663 176.000 -0.187 0.000 0.980 484 Q CA 1.651 57.382 55.803 -0.120 0.000 0.840 484 Q CB -0.083 28.596 28.738 -0.098 0.000 0.898 484 Q HN 0.074 nan 8.270 nan 0.000 0.424 485 K N -0.491 119.729 120.400 -0.300 0.000 2.148 485 K HA -0.034 4.286 4.320 -0.001 0.000 0.204 485 K C 2.271 178.752 176.600 -0.198 0.000 1.050 485 K CA 0.990 57.097 56.287 -0.300 0.000 0.942 485 K CB -0.894 31.310 32.500 -0.494 0.000 0.724 485 K HN 0.285 nan 8.250 nan 0.000 0.446 486 C N 1.094 120.292 119.300 -0.170 0.000 2.440 486 C HA -0.057 4.403 4.460 -0.001 0.000 0.278 486 C C 2.756 177.657 174.990 -0.147 0.000 1.295 486 C CA 0.523 59.461 59.018 -0.134 0.000 1.738 486 C CB -0.581 27.103 27.740 -0.094 0.000 1.987 486 C HN 0.533 nan 8.230 nan 0.000 0.492 487 Q N 0.636 120.353 119.800 -0.139 0.000 2.119 487 Q HA -0.137 4.203 4.340 -0.001 0.000 0.201 487 Q C 1.968 177.851 176.000 -0.195 0.000 0.972 487 Q CA 1.219 56.938 55.803 -0.140 0.000 0.847 487 Q CB -0.144 28.530 28.738 -0.108 0.000 0.903 487 Q HN 0.647 nan 8.270 nan 0.000 0.433 488 N N 0.771 119.339 118.700 -0.221 0.000 2.036 488 N HA -0.175 4.564 4.740 -0.001 0.000 0.195 488 N C 1.730 176.942 175.510 -0.497 0.000 1.037 488 N CA 1.274 54.129 53.050 -0.325 0.000 0.855 488 N CB -0.326 38.001 38.487 -0.267 0.000 1.033 488 N HN 0.239 nan 8.380 nan 0.000 0.423 489 I N 0.750 121.084 120.570 -0.393 0.000 2.163 489 I HA -0.245 3.925 4.170 -0.001 0.000 0.243 489 I C 2.034 177.900 176.117 -0.419 0.000 1.085 489 I CA 0.891 61.911 61.300 -0.466 0.000 1.347 489 I CB -0.259 37.506 38.000 -0.392 0.000 1.044 489 I HN 0.082 nan 8.210 nan 0.000 0.408 490 L N -0.140 120.916 121.223 -0.279 0.000 2.131 490 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 490 L C 2.389 179.144 176.870 -0.191 0.000 1.092 490 L CA 1.096 55.820 54.840 -0.193 0.000 0.759 490 L CB -0.425 41.555 42.059 -0.131 0.000 0.903 490 L HN 0.314 nan 8.230 nan 0.000 0.435 491 Q N -0.198 119.461 119.800 -0.235 0.000 2.403 491 Q HA 0.058 4.398 4.340 -0.001 0.000 0.203 491 Q C 1.406 177.252 176.000 -0.256 0.000 0.932 491 Q CA 0.756 56.434 55.803 -0.208 0.000 0.945 491 Q CB 0.492 29.116 28.738 -0.190 0.000 1.045 491 Q HN 0.565 nan 8.270 nan 0.000 0.511 492 G N 2.556 111.128 108.800 -0.379 0.000 2.179 492 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.257 492 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.257 492 G C 0.013 174.551 174.900 -0.603 0.000 1.010 492 G CA 0.615 45.465 45.100 -0.416 0.000 0.736 492 G HN 0.396 nan 8.290 nan 0.000 0.513 493 N N -0.412 117.841 118.700 -0.746 0.000 2.485 493 N HA 0.602 5.341 4.740 -0.001 0.000 0.243 493 N C 0.131 175.251 175.510 -0.651 0.000 0.987 493 N CA -0.991 51.748 53.050 -0.518 0.000 0.940 493 N CB 0.116 38.425 38.487 -0.297 0.000 1.122 493 N HN 0.016 nan 8.380 nan 0.000 0.509 494 F N 1.741 121.677 119.950 -0.024 0.000 2.791 494 F HA 0.274 4.800 4.527 -0.002 0.000 0.308 494 F C 1.052 176.859 175.800 0.011 0.000 1.138 494 F CA -0.613 57.384 58.000 -0.005 0.000 1.294 494 F CB -0.063 38.944 39.000 0.012 0.000 0.975 494 F HN 0.371 nan 8.300 nan 0.000 0.512 495 K N 4.228 124.684 120.400 0.094 0.000 2.448 495 K HA 0.066 4.386 4.320 -0.001 0.000 0.278 495 K C -2.574 174.063 176.600 0.061 0.000 1.009 495 K CA -1.163 55.165 56.287 0.068 0.000 0.995 495 K CB 0.546 33.057 32.500 0.018 0.000 0.917 495 K HN -0.018 nan 8.250 nan 0.000 0.481 496 P HA 0.055 nan 4.420 nan 0.000 0.271 496 P C -0.737 176.516 177.300 -0.079 0.000 1.233 496 P CA 0.065 63.148 63.100 -0.028 0.000 0.764 496 P CB 1.105 32.726 31.700 -0.133 0.000 0.825 497 D N 1.933 122.328 120.400 -0.007 0.000 2.379 497 D HA 0.128 4.768 4.640 -0.001 0.000 0.218 497 D C -0.694 175.687 176.300 0.135 0.000 1.006 497 D CA 0.542 54.563 54.000 0.036 0.000 0.893 497 D CB 0.194 41.035 40.800 0.068 0.000 1.019 497 D HN 0.234 nan 8.370 nan 0.000 0.503 498 F N 0.759 120.679 119.950 -0.050 0.000 2.617 498 F HA 0.295 4.822 4.527 -0.001 0.000 0.325 498 F C -1.208 174.584 175.800 -0.013 0.000 1.179 498 F CA -1.110 56.882 58.000 -0.013 0.000 0.965 498 F CB 0.633 39.705 39.000 0.121 0.000 1.232 498 F HN -0.271 nan 8.300 nan 0.000 0.461 499 Y N 5.557 125.578 120.300 -0.466 0.000 2.702 499 Y HA -0.012 4.538 4.550 -0.001 0.000 0.336 499 Y C 1.404 177.134 175.900 -0.283 0.000 1.235 499 Y CA 0.471 58.289 58.100 -0.471 0.000 1.492 499 Y CB 0.452 38.346 38.460 -0.944 0.000 1.308 499 Y HN 0.746 nan 8.280 nan 0.000 0.589 500 L N 3.506 124.787 121.223 0.095 0.000 2.042 500 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 500 L C 2.330 179.235 176.870 0.058 0.000 1.076 500 L CA 1.901 56.824 54.840 0.139 0.000 0.749 500 L CB -0.345 41.824 42.059 0.183 0.000 0.893 500 L HN 0.787 nan 8.230 nan 0.000 0.432 501 K N -1.665 118.724 120.400 -0.018 0.000 2.152 501 K HA -0.244 4.076 4.320 -0.001 0.000 0.206 501 K C 1.891 178.536 176.600 0.075 0.000 1.048 501 K CA 1.655 57.935 56.287 -0.013 0.000 0.933 501 K CB -0.753 31.691 32.500 -0.093 0.000 0.721 501 K HN 0.284 nan 8.250 nan 0.000 0.447 502 Y N 1.033 121.272 120.300 -0.103 0.000 2.200 502 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 502 Y C 2.256 178.114 175.900 -0.071 0.000 1.137 502 Y CA -0.167 57.836 58.100 -0.163 0.000 1.163 502 Y CB -0.563 37.586 38.460 -0.518 0.000 0.988 502 Y HN 0.018 nan 8.280 nan 0.000 0.518 503 I N 0.040 120.672 120.570 0.103 0.000 2.315 503 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 503 I C 2.512 178.530 176.117 -0.164 0.000 1.117 503 I CA 1.285 62.612 61.300 0.045 0.000 1.404 503 I CB -0.564 37.434 38.000 -0.003 0.000 1.071 503 I HN 0.172 nan 8.210 nan 0.000 0.419 504 Q N 0.737 120.429 119.800 -0.180 0.000 2.119 504 Q HA -0.249 4.090 4.340 -0.001 0.000 0.201 504 Q C 2.234 178.222 176.000 -0.021 0.000 0.972 504 Q CA 1.501 57.230 55.803 -0.125 0.000 0.847 504 Q CB -0.185 28.555 28.738 0.004 0.000 0.903 504 Q HN 0.515 nan 8.270 nan 0.000 0.433 505 K N 0.206 120.619 120.400 0.022 0.000 2.026 505 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 505 K C 1.299 177.917 176.600 0.029 0.000 1.048 505 K CA 1.694 58.004 56.287 0.038 0.000 0.929 505 K CB 0.001 32.538 32.500 0.061 0.000 0.713 505 K HN 0.105 nan 8.250 nan 0.000 0.439 506 D N 1.106 121.529 120.400 0.039 0.000 2.144 506 D HA -0.131 4.509 4.640 -0.001 0.000 0.199 506 D C 2.085 178.395 176.300 0.016 0.000 0.984 506 D CA 0.845 54.868 54.000 0.038 0.000 0.834 506 D CB -0.133 40.715 40.800 0.079 0.000 0.955 506 D HN 0.237 nan 8.370 nan 0.000 0.465 507 L N 0.384 121.604 121.223 -0.006 0.000 2.017 507 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 507 L C 2.634 179.516 176.870 0.021 0.000 1.073 507 L CA 1.012 55.855 54.840 0.004 0.000 0.745 507 L CB -0.298 41.754 42.059 -0.011 0.000 0.894 507 L HN -0.019 nan 8.230 nan 0.000 0.432 508 R N 0.642 121.154 120.500 0.020 0.000 2.103 508 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 508 R C 2.223 178.537 176.300 0.023 0.000 1.142 508 R CA 1.633 57.748 56.100 0.026 0.000 0.960 508 R CB -0.287 30.029 30.300 0.026 0.000 0.858 508 R HN 0.303 nan 8.270 nan 0.000 0.439 509 L N 0.023 121.258 121.223 0.020 0.000 2.109 509 L HA 0.019 4.359 4.340 -0.001 0.000 0.207 509 L C 2.739 179.618 176.870 0.015 0.000 1.086 509 L CA 0.912 55.761 54.840 0.016 0.000 0.760 509 L CB -0.523 41.544 42.059 0.014 0.000 0.910 509 L HN 0.354 nan 8.230 nan 0.000 0.437 510 A N 0.582 123.412 122.820 0.016 0.000 1.902 510 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 510 A C 2.203 179.804 177.584 0.027 0.000 1.181 510 A CA 1.462 53.508 52.037 0.016 0.000 0.623 510 A CB -0.607 18.403 19.000 0.017 0.000 0.818 510 A HN 0.334 nan 8.150 nan 0.000 0.443 511 I N -0.222 120.367 120.570 0.032 0.000 2.226 511 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 511 I C 2.914 179.049 176.117 0.031 0.000 1.100 511 I CA 1.021 62.343 61.300 0.037 0.000 1.374 511 I CB -0.261 37.761 38.000 0.036 0.000 1.057 511 I HN 0.348 nan 8.210 nan 0.000 0.413 512 A N 0.520 123.355 122.820 0.024 0.000 1.972 512 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 512 A C 2.232 179.826 177.584 0.018 0.000 1.169 512 A CA 1.425 53.473 52.037 0.019 0.000 0.635 512 A CB -0.672 18.337 19.000 0.015 0.000 0.810 512 A HN 0.396 nan 8.150 nan 0.000 0.446 513 L N 0.055 121.288 121.223 0.016 0.000 2.056 513 L HA 0.028 4.367 4.340 -0.001 0.000 0.207 513 L C 2.351 179.233 176.870 0.021 0.000 1.078 513 L CA 2.328 57.174 54.840 0.009 0.000 0.749 513 L CB -1.127 40.931 42.059 -0.001 0.000 0.901 513 L HN 0.270 nan 8.230 nan 0.000 0.433 514 G N -1.058 107.767 108.800 0.042 0.000 2.418 514 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.217 514 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.217 514 G C 1.443 176.386 174.900 0.073 0.000 1.158 514 G CA 0.756 45.907 45.100 0.085 0.000 0.771 514 G HN 0.502 nan 8.290 nan 0.000 0.545 515 D N 1.160 121.587 120.400 0.046 0.000 2.123 515 D HA -0.115 4.524 4.640 -0.001 0.000 0.196 515 D C 2.724 179.041 176.300 0.028 0.000 0.992 515 D CA 1.300 55.320 54.000 0.033 0.000 0.833 515 D CB -0.163 40.651 40.800 0.023 0.000 0.954 515 D HN 0.252 nan 8.370 nan 0.000 0.455 516 A N 0.328 123.162 122.820 0.023 0.000 2.019 516 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 516 A C 2.095 179.688 177.584 0.016 0.000 1.164 516 A CA 1.651 53.696 52.037 0.014 0.000 0.644 516 A CB -0.229 18.775 19.000 0.006 0.000 0.805 516 A HN 0.293 nan 8.150 nan 0.000 0.449 517 V N -4.707 115.223 119.914 0.026 0.000 3.121 517 V HA 0.272 4.392 4.120 -0.001 0.000 0.344 517 V C -0.034 176.095 176.094 0.059 0.000 1.390 517 V CA -0.116 62.202 62.300 0.029 0.000 1.177 517 V CB -1.142 30.687 31.823 0.009 0.000 1.163 517 V HN 0.429 nan 8.190 nan 0.000 0.484 518 N N 1.595 120.330 118.700 0.057 0.000 2.727 518 N HA -0.262 4.478 4.740 -0.001 0.000 0.249 518 N C -0.246 175.319 175.510 0.090 0.000 1.048 518 N CA 1.568 54.651 53.050 0.056 0.000 0.714 518 N CB -1.941 36.568 38.487 0.037 0.000 0.959 518 N HN 0.992 nan 8.380 nan 0.000 0.544 519 H N -0.043 119.027 119.070 -0.001 0.000 2.638 519 H HA 0.427 4.983 4.556 -0.001 0.000 0.303 519 H C -2.329 173.000 175.328 0.002 0.000 1.034 519 H CA -1.699 54.349 56.048 -0.001 0.000 1.225 519 H CB 0.934 30.694 29.762 -0.004 0.000 1.394 519 H HN -0.060 nan 8.280 nan 0.000 0.477 520 P HA 0.046 nan 4.420 nan 0.000 0.265 520 P C -0.568 176.625 177.300 -0.179 0.000 1.193 520 P CA 0.017 63.008 63.100 -0.182 0.000 0.765 520 P CB 0.636 32.234 31.700 -0.169 0.000 0.823 521 T N -0.590 113.941 114.554 -0.039 0.000 3.504 521 T HA 0.279 4.629 4.350 -0.001 0.000 0.286 521 T C -1.861 172.850 174.700 0.018 0.000 1.530 521 T CA -1.554 60.557 62.100 0.018 0.000 1.652 521 T CB 0.568 69.477 68.868 0.069 0.000 0.895 521 T HN 0.183 nan 8.240 nan 0.000 0.674 522 P HA -0.053 nan 4.420 nan 0.000 0.218 522 P C 1.469 178.790 177.300 0.036 0.000 1.149 522 P CA 0.577 63.685 63.100 0.013 0.000 0.817 522 P CB 0.194 31.894 31.700 0.001 0.000 0.785 523 M N 0.576 120.203 119.600 0.045 0.000 2.077 523 M HA -0.025 4.455 4.480 -0.001 0.000 0.261 523 M C 2.289 178.640 176.300 0.085 0.000 1.070 523 M CA 1.760 57.101 55.300 0.067 0.000 1.125 523 M CB -1.708 30.934 32.600 0.069 0.000 1.339 523 M HN -0.098 nan 8.290 nan 0.000 0.409 524 A N -0.564 122.303 122.820 0.078 0.000 1.908 524 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 524 A C 2.346 179.980 177.584 0.084 0.000 1.181 524 A CA 2.240 54.328 52.037 0.086 0.000 0.627 524 A CB -1.366 17.675 19.000 0.068 0.000 0.818 524 A HN 0.559 nan 8.150 nan 0.000 0.445 525 A N -0.175 122.683 122.820 0.063 0.000 1.877 525 A HA 0.127 4.447 4.320 -0.001 0.000 0.216 525 A C 2.529 180.150 177.584 0.061 0.000 1.186 525 A CA 2.276 54.345 52.037 0.053 0.000 0.620 525 A CB -1.068 17.952 19.000 0.034 0.000 0.822 525 A HN 1.086 nan 8.150 nan 0.000 0.443 526 A N -0.188 122.670 122.820 0.063 0.000 1.877 526 A HA 0.169 4.488 4.320 -0.001 0.000 0.216 526 A C 2.535 180.174 177.584 0.091 0.000 1.186 526 A CA 2.156 54.231 52.037 0.062 0.000 0.620 526 A CB -1.111 17.926 19.000 0.062 0.000 0.822 526 A HN 1.105 nan 8.150 nan 0.000 0.443 527 A N 0.335 123.238 122.820 0.138 0.000 1.908 527 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 527 A C 1.977 179.739 177.584 0.297 0.000 1.181 527 A CA 2.287 54.461 52.037 0.228 0.000 0.627 527 A CB -0.820 18.352 19.000 0.287 0.000 0.818 527 A HN 0.626 nan 8.150 nan 0.000 0.445 528 N N -0.157 118.670 118.700 0.212 0.000 2.104 528 N HA -0.165 4.575 4.740 -0.001 0.000 0.190 528 N C 1.581 177.182 175.510 0.152 0.000 1.024 528 N CA 1.783 54.948 53.050 0.191 0.000 0.853 528 N CB -0.192 38.358 38.487 0.106 0.000 1.008 528 N HN 0.431 nan 8.380 nan 0.000 0.424 529 E N -0.135 120.116 120.200 0.085 0.000 2.106 529 E HA -0.071 4.279 4.350 -0.001 0.000 0.192 529 E C 2.112 178.705 176.600 -0.010 0.000 0.984 529 E CA 0.557 56.975 56.400 0.030 0.000 0.806 529 E CB -0.407 29.296 29.700 0.004 0.000 0.750 529 E HN 0.258 nan 8.360 nan 0.000 0.458 530 V N 0.621 120.516 119.914 -0.032 0.000 2.358 530 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 530 V C 2.031 178.027 176.094 -0.164 0.000 1.047 530 V CA 1.513 63.712 62.300 -0.169 0.000 1.035 530 V CB -0.667 31.022 31.823 -0.224 0.000 0.658 530 V HN 0.188 nan 8.190 nan 0.000 0.452 531 Y N 0.629 120.927 120.300 -0.004 0.000 2.224 531 Y HA -0.163 4.388 4.550 0.000 0.000 0.289 531 Y C 2.497 178.393 175.900 -0.007 0.000 1.146 531 Y CA 1.498 59.607 58.100 0.015 0.000 1.182 531 Y CB -0.297 38.194 38.460 0.051 0.000 0.983 531 Y HN 0.173 nan 8.280 nan 0.000 0.524 532 K N -0.133 120.341 120.400 0.124 0.000 2.097 532 K HA -0.221 4.099 4.320 -0.001 0.000 0.206 532 K C 2.259 178.860 176.600 0.002 0.000 1.049 532 K CA 1.411 57.732 56.287 0.057 0.000 0.933 532 K CB -0.188 32.335 32.500 0.038 0.000 0.717 532 K HN 0.244 nan 8.250 nan 0.000 0.442 533 R N 1.044 121.519 120.500 -0.042 0.000 2.073 533 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 533 R C 2.227 178.480 176.300 -0.079 0.000 1.134 533 R CA 1.462 57.512 56.100 -0.083 0.000 0.952 533 R CB -0.278 29.934 30.300 -0.146 0.000 0.850 533 R HN 0.157 nan 8.270 nan 0.000 0.433 534 A N 1.331 124.100 122.820 -0.084 0.000 1.908 534 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 534 A C 2.029 179.597 177.584 -0.027 0.000 1.181 534 A CA 1.816 53.810 52.037 -0.070 0.000 0.627 534 A CB -0.397 18.561 19.000 -0.070 0.000 0.818 534 A HN 0.405 nan 8.150 nan 0.000 0.445 535 K N -0.482 119.922 120.400 0.008 0.000 2.097 535 K HA -0.031 4.288 4.320 -0.001 0.000 0.206 535 K C 2.220 178.811 176.600 -0.015 0.000 1.049 535 K CA 1.046 57.337 56.287 0.006 0.000 0.933 535 K CB -0.313 32.201 32.500 0.024 0.000 0.717 535 K HN 0.446 nan 8.250 nan 0.000 0.442 536 A N 1.028 123.835 122.820 -0.022 0.000 2.070 536 A HA -0.086 4.234 4.320 -0.001 0.000 0.220 536 A C 1.667 179.230 177.584 -0.035 0.000 1.159 536 A CA 1.090 53.110 52.037 -0.029 0.000 0.656 536 A CB -0.364 18.616 19.000 -0.034 0.000 0.800 536 A HN 0.193 nan 8.150 nan 0.000 0.453 537 L N -0.384 120.813 121.223 -0.043 0.000 2.688 537 L HA 0.099 4.438 4.340 -0.001 0.000 0.234 537 L C -0.350 176.496 176.870 -0.039 0.000 1.192 537 L CA -0.133 54.679 54.840 -0.046 0.000 0.984 537 L CB -0.316 41.705 42.059 -0.064 0.000 1.232 537 L HN 0.277 nan 8.230 nan 0.000 0.465 538 D N 0.327 120.708 120.400 -0.032 0.000 2.870 538 D HA -0.177 4.462 4.640 -0.001 0.000 0.228 538 D C 0.870 177.152 176.300 -0.030 0.000 1.147 538 D CA 0.628 54.611 54.000 -0.029 0.000 0.757 538 D CB -0.354 40.432 40.800 -0.024 0.000 1.091 538 D HN 0.392 nan 8.370 nan 0.000 0.429 539 Q N -1.076 118.705 119.800 -0.031 0.000 2.280 539 Q HA 0.186 4.525 4.340 -0.001 0.000 0.201 539 Q C 1.798 177.793 176.000 -0.008 0.000 0.890 539 Q CA 0.053 55.840 55.803 -0.027 0.000 0.947 539 Q CB 0.427 29.137 28.738 -0.047 0.000 1.081 539 Q HN 0.175 nan 8.270 nan 0.000 0.502 540 S N 1.745 117.429 115.700 -0.027 0.000 2.380 540 S HA -0.148 4.322 4.470 -0.001 0.000 0.229 540 S C 0.844 175.375 174.600 -0.115 0.000 1.043 540 S CA 1.631 59.796 58.200 -0.058 0.000 1.038 540 S CB 0.026 63.172 63.200 -0.089 0.000 0.872 540 S HN 0.374 nan 8.310 nan 0.000 0.456 541 D N 0.752 121.084 120.400 -0.113 0.000 2.342 541 D HA 0.209 4.849 4.640 -0.001 0.000 0.221 541 D C 0.112 176.489 176.300 0.128 0.000 1.101 541 D CA 0.009 53.921 54.000 -0.146 0.000 0.837 541 D CB -0.063 40.626 40.800 -0.186 0.000 0.938 541 D HN 0.269 nan 8.370 nan 0.000 0.508 542 N N 0.420 119.191 118.700 0.119 0.000 2.491 542 N HA 0.099 4.838 4.740 -0.001 0.000 0.279 542 N C -0.107 175.515 175.510 0.187 0.000 1.236 542 N CA -0.444 52.703 53.050 0.161 0.000 0.982 542 N CB 0.592 39.150 38.487 0.118 0.000 1.194 542 N HN -0.087 nan 8.380 nan 0.000 0.582 543 D N 0.107 120.624 120.400 0.194 0.000 2.400 543 D HA -0.033 4.606 4.640 -0.001 0.000 0.238 543 D C 1.661 178.097 176.300 0.227 0.000 1.157 543 D CA -0.036 54.079 54.000 0.192 0.000 0.889 543 D CB 0.615 41.537 40.800 0.204 0.000 1.199 543 D HN 0.505 nan 8.370 nan 0.000 0.436 544 M N 1.186 120.947 119.600 0.268 0.000 2.267 544 M HA -0.177 4.302 4.480 -0.001 0.000 0.263 544 M C 1.500 178.009 176.300 0.348 0.000 1.063 544 M CA 1.776 57.292 55.300 0.360 0.000 1.090 544 M CB -0.525 32.331 32.600 0.427 0.000 1.392 544 M HN 0.272 nan 8.290 nan 0.000 0.422 545 S N 0.876 116.742 115.700 0.277 0.000 2.507 545 S HA 0.113 4.582 4.470 -0.001 0.000 0.235 545 S C 1.962 176.693 174.600 0.219 0.000 0.988 545 S CA 0.653 59.007 58.200 0.256 0.000 0.944 545 S CB -0.721 62.624 63.200 0.242 0.000 0.762 545 S HN 0.647 nan 8.310 nan 0.000 0.526 546 A N 1.024 123.890 122.820 0.075 0.000 2.248 546 A HA 0.187 4.507 4.320 -0.001 0.000 0.210 546 A C 2.058 179.540 177.584 -0.170 0.000 1.174 546 A CA 0.802 52.632 52.037 -0.344 0.000 0.750 546 A CB -0.883 17.943 19.000 -0.289 0.000 0.780 546 A HN 0.494 nan 8.150 nan 0.000 0.478 547 V N -1.167 118.728 119.914 -0.032 0.000 2.688 547 V HA -0.276 3.844 4.120 -0.001 0.000 0.256 547 V C 2.001 178.104 176.094 0.016 0.000 1.084 547 V CA 2.233 64.455 62.300 -0.131 0.000 1.103 547 V CB -0.892 30.674 31.823 -0.430 0.000 0.688 547 V HN 0.753 nan 8.190 nan 0.000 0.480 548 Y N 1.599 121.870 120.300 -0.048 0.000 2.173 548 Y HA -0.342 4.207 4.550 -0.002 0.000 0.282 548 Y C 2.492 178.399 175.900 0.011 0.000 1.192 548 Y CA 2.436 60.548 58.100 0.020 0.000 1.176 548 Y CB -0.146 38.326 38.460 0.020 0.000 0.969 548 Y HN 0.237 nan 8.280 nan 0.000 0.519 549 R N -0.435 120.050 120.500 -0.024 0.000 2.280 549 R HA -0.007 4.333 4.340 -0.001 0.000 0.207 549 R C 2.293 178.518 176.300 -0.125 0.000 1.043 549 R CA 0.603 56.651 56.100 -0.086 0.000 1.006 549 R CB -0.307 29.914 30.300 -0.131 0.000 0.885 549 R HN 0.408 nan 8.270 nan 0.000 0.467 550 A N -0.333 122.396 122.820 -0.152 0.000 2.119 550 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 550 A C 1.189 178.549 177.584 -0.374 0.000 1.153 550 A CA 0.892 52.768 52.037 -0.269 0.000 0.692 550 A CB -0.175 18.610 19.000 -0.358 0.000 0.799 550 A HN 0.305 nan 8.150 nan 0.000 0.458 551 Y N -0.718 119.432 120.300 -0.249 0.000 2.503 551 Y HA 0.333 4.882 4.550 -0.002 0.000 0.277 551 Y C 0.820 176.576 175.900 -0.240 0.000 1.102 551 Y CA -0.526 57.420 58.100 -0.256 0.000 1.261 551 Y CB 0.066 38.350 38.460 -0.292 0.000 1.096 551 Y HN 0.065 nan 8.280 nan 0.000 0.546 552 I N 1.628 122.131 120.570 -0.111 0.000 2.826 552 I HA -0.180 3.990 4.170 -0.001 0.000 0.295 552 I C 0.877 176.991 176.117 -0.005 0.000 1.213 552 I CA 0.561 61.836 61.300 -0.042 0.000 1.436 552 I CB 0.199 38.178 38.000 -0.035 0.000 1.348 552 I HN 0.279 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 4.557 4.556 0.001 0.000 0.296 553 H CA 0.000 56.029 56.048 -0.031 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