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 3mgh_1_A DATA FIRST_RESID 249 DATA SEQUENCE ATNHNLHITE KLEVLAKAYS VQGDKWRALG YAKAINALKS FHKPVTSYQE DATA SEQUENCE ACSIPGIGKR MAEKIIEILE SGHLRKLDHI SESVPVLELF SNIWGAGTKT DATA SEQUENCE AQMWYQQGFR SLEDIRSQAS LTTQQAIGLK HYSDFLERMP REEATEIEQT DATA SEQUENCE VQKAAQAFNS GLLCVACGSY RRGKATCGDV DVLITHPDGR SHRGIFSRLL DATA SEQUENCE DSLRQEGFLT DDLVKGXXXX XETKYLGVCR LPGPGRRHRR LDIIVVPYSE DATA SEQUENCE FACALLYFTG SAHFNRSMRA LAKTKGMSLS EHALSTAVVR NXXXCKVGPG DATA SEQUENCE RVLPTPTEKD VFRLLGLPYR EPAERDW 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.569 177.584 -0.024 0.000 1.274 249 A CA 0.000 52.038 52.037 0.001 0.000 0.836 249 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 250 T N -0.165 114.336 114.554 -0.088 0.000 2.888 250 T HA 0.522 4.872 4.350 0.000 0.000 0.284 250 T C -0.498 173.996 174.700 -0.343 0.000 1.017 250 T CA -0.373 61.611 62.100 -0.193 0.000 1.022 250 T CB 1.128 69.866 68.868 -0.216 0.000 1.013 250 T HN 0.308 nan 8.240 nan 0.000 0.465 251 N N 1.859 120.444 118.700 -0.192 0.000 2.402 251 N HA 0.154 4.894 4.740 0.000 0.000 0.252 251 N C 0.133 175.544 175.510 -0.165 0.000 1.118 251 N CA -0.002 52.984 53.050 -0.106 0.000 0.945 251 N CB 0.133 38.626 38.487 0.010 0.000 1.147 251 N HN 0.703 nan 8.380 nan 0.000 0.495 252 H N 1.809 120.923 119.070 0.074 0.000 2.536 252 H HA 0.262 4.818 4.556 0.000 0.000 0.276 252 H C -0.069 175.299 175.328 0.066 0.000 1.019 252 H CA 0.058 56.142 56.048 0.060 0.000 1.159 252 H CB 0.289 30.077 29.762 0.043 0.000 1.373 252 H HN 0.511 nan 8.280 nan 0.000 0.584 253 N N 0.450 119.231 118.700 0.134 0.000 2.451 253 N HA 0.011 4.751 4.740 0.000 0.000 0.271 253 N C 0.906 176.460 175.510 0.072 0.000 1.410 253 N CA 0.071 53.181 53.050 0.100 0.000 0.884 253 N CB 0.874 39.408 38.487 0.079 0.000 1.332 253 N HN 0.210 nan 8.380 nan 0.000 0.498 254 L N 1.101 122.372 121.223 0.081 0.000 2.012 254 L HA -0.163 4.177 4.340 0.000 0.000 0.210 254 L C 2.297 179.236 176.870 0.116 0.000 1.073 254 L CA 2.107 56.994 54.840 0.078 0.000 0.748 254 L CB -0.601 41.501 42.059 0.072 0.000 0.891 254 L HN 0.247 nan 8.230 nan 0.000 0.431 255 H N -0.741 118.346 119.070 0.029 0.000 2.457 255 H HA -0.110 4.446 4.556 0.001 0.000 0.297 255 H C 2.002 177.347 175.328 0.029 0.000 1.092 255 H CA 2.117 58.183 56.048 0.030 0.000 1.309 255 H CB -0.106 29.677 29.762 0.034 0.000 1.382 255 H HN 0.488 nan 8.280 nan 0.000 0.535 256 I N -0.495 120.060 120.570 -0.025 0.000 2.339 256 I HA -0.183 3.987 4.170 0.000 0.000 0.245 256 I C 2.450 178.529 176.117 -0.063 0.000 1.096 256 I CA 1.376 62.621 61.300 -0.092 0.000 1.408 256 I CB -0.361 37.610 38.000 -0.048 0.000 1.092 256 I HN 0.398 nan 8.210 nan 0.000 0.423 257 T N -1.780 112.758 114.554 -0.026 0.000 2.867 257 T HA -0.146 4.204 4.350 0.000 0.000 0.268 257 T C 1.582 176.274 174.700 -0.013 0.000 1.057 257 T CA 1.139 63.223 62.100 -0.027 0.000 1.136 257 T CB -0.378 68.471 68.868 -0.031 0.000 0.874 257 T HN 0.342 nan 8.240 nan 0.000 0.466 258 E N 1.020 121.221 120.200 0.002 0.000 2.031 258 E HA -0.121 4.230 4.350 0.000 0.000 0.193 258 E C 2.497 179.094 176.600 -0.004 0.000 0.994 258 E CA 1.068 57.478 56.400 0.017 0.000 0.800 258 E CB -0.006 29.730 29.700 0.059 0.000 0.752 258 E HN 0.333 nan 8.360 nan 0.000 0.447 259 K N 0.675 121.051 120.400 -0.039 0.000 2.032 259 K HA -0.154 4.166 4.320 0.000 0.000 0.209 259 K C 2.274 178.856 176.600 -0.030 0.000 1.048 259 K CA 0.990 57.248 56.287 -0.049 0.000 0.927 259 K CB -0.577 31.856 32.500 -0.111 0.000 0.712 259 K HN 0.222 nan 8.250 nan 0.000 0.441 260 L N 0.883 122.102 121.223 -0.007 0.000 2.042 260 L HA -0.207 4.133 4.340 0.000 0.000 0.210 260 L C 2.423 179.322 176.870 0.048 0.000 1.076 260 L CA 1.388 56.267 54.840 0.065 0.000 0.749 260 L CB -0.446 41.663 42.059 0.082 0.000 0.893 260 L HN 0.290 nan 8.230 nan 0.000 0.432 261 E N -0.353 119.856 120.200 0.015 0.000 2.077 261 E HA -0.194 4.156 4.350 0.000 0.000 0.193 261 E C 2.233 178.816 176.600 -0.028 0.000 0.989 261 E CA 1.341 57.743 56.400 0.004 0.000 0.800 261 E CB 0.002 29.705 29.700 0.004 0.000 0.746 261 E HN 0.260 nan 8.360 nan 0.000 0.452 262 V N 1.182 121.073 119.914 -0.038 0.000 2.392 262 V HA -0.257 3.864 4.120 0.000 0.000 0.249 262 V C 2.233 178.247 176.094 -0.134 0.000 1.059 262 V CA 1.409 63.669 62.300 -0.066 0.000 1.051 262 V CB -0.416 31.375 31.823 -0.053 0.000 0.658 262 V HN 0.270 nan 8.190 nan 0.000 0.455 263 L N 0.621 121.746 121.223 -0.163 0.000 2.109 263 L HA 0.101 4.441 4.340 0.000 0.000 0.207 263 L C 2.427 179.054 176.870 -0.405 0.000 1.086 263 L CA 2.093 56.738 54.840 -0.325 0.000 0.760 263 L CB -1.056 40.827 42.059 -0.293 0.000 0.910 263 L HN 0.199 nan 8.230 nan 0.000 0.437 264 A N -0.468 122.206 122.820 -0.243 0.000 1.877 264 A HA -0.240 4.080 4.320 0.000 0.000 0.216 264 A C 2.337 179.883 177.584 -0.063 0.000 1.186 264 A CA 1.881 53.845 52.037 -0.122 0.000 0.620 264 A CB -0.624 18.397 19.000 0.035 0.000 0.822 264 A HN 0.363 nan 8.150 nan 0.000 0.443 265 K N 0.305 120.663 120.400 -0.070 0.000 2.074 265 K HA -0.077 4.243 4.320 0.000 0.000 0.209 265 K C 2.010 178.558 176.600 -0.087 0.000 1.048 265 K CA 1.815 58.070 56.287 -0.054 0.000 0.926 265 K CB -0.763 31.710 32.500 -0.044 0.000 0.713 265 K HN 0.365 nan 8.250 nan 0.000 0.444 266 A N -0.573 122.147 122.820 -0.167 0.000 1.908 266 A HA -0.169 4.151 4.320 0.000 0.000 0.218 266 A C 2.112 179.587 177.584 -0.183 0.000 1.181 266 A CA 1.671 53.577 52.037 -0.217 0.000 0.627 266 A CB -0.937 17.864 19.000 -0.332 0.000 0.818 266 A HN 0.394 nan 8.150 nan 0.000 0.445 267 Y N 0.018 120.223 120.300 -0.159 0.000 2.224 267 Y HA -0.134 4.417 4.550 0.001 0.000 0.289 267 Y C 3.166 178.998 175.900 -0.113 0.000 1.146 267 Y CA 0.948 58.961 58.100 -0.144 0.000 1.182 267 Y CB -0.816 37.529 38.460 -0.190 0.000 0.983 267 Y HN 0.369 nan 8.280 nan 0.000 0.524 268 S N -0.195 115.537 115.700 0.053 0.000 2.356 268 S HA -0.161 4.309 4.470 0.000 0.000 0.223 268 S C 2.266 176.848 174.600 -0.030 0.000 1.032 268 S CA 1.758 59.954 58.200 -0.006 0.000 1.005 268 S CB -0.865 62.327 63.200 -0.013 0.000 0.867 268 S HN 0.322 nan 8.310 nan 0.000 0.449 269 V N -0.024 119.868 119.914 -0.036 0.000 2.626 269 V HA -0.016 4.104 4.120 0.000 0.000 0.252 269 V C 1.937 178.003 176.094 -0.047 0.000 1.067 269 V CA 1.713 63.989 62.300 -0.041 0.000 1.081 269 V CB -1.152 30.643 31.823 -0.046 0.000 0.686 269 V HN 0.506 nan 8.190 nan 0.000 0.468 270 Q N 1.071 120.845 119.800 -0.044 0.000 2.515 270 Q HA 0.242 4.582 4.340 0.000 0.000 0.212 270 Q C 1.748 177.732 176.000 -0.026 0.000 0.970 270 Q CA 0.647 56.427 55.803 -0.038 0.000 0.941 270 Q CB 0.008 28.733 28.738 -0.023 0.000 0.998 270 Q HN 0.965 nan 8.270 nan 0.000 0.518 271 G N 1.640 110.417 108.800 -0.038 0.000 2.162 271 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 271 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 271 G C 0.011 174.870 174.900 -0.068 0.000 0.976 271 G CA 0.293 45.355 45.100 -0.064 0.000 0.655 271 G HN 0.392 nan 8.290 nan 0.000 0.533 272 D N 0.755 121.139 120.400 -0.026 0.000 2.801 272 D HA 0.185 4.825 4.640 0.000 0.000 0.232 272 D C 1.691 177.933 176.300 -0.097 0.000 1.128 272 D CA 0.056 54.033 54.000 -0.038 0.000 1.003 272 D CB -0.171 40.631 40.800 0.002 0.000 1.110 272 D HN 0.490 nan 8.370 nan 0.000 0.477 273 K N 0.641 120.915 120.400 -0.210 0.000 2.089 273 K HA -0.200 4.120 4.320 0.000 0.000 0.210 273 K C 1.355 177.750 176.600 -0.342 0.000 1.048 273 K CA 1.351 57.414 56.287 -0.374 0.000 0.926 273 K CB -0.073 32.035 32.500 -0.653 0.000 0.714 273 K HN 0.404 nan 8.250 nan 0.000 0.448 274 W N 0.465 121.746 121.300 -0.031 0.000 2.453 274 W HA 0.028 4.686 4.660 -0.003 0.000 0.289 274 W C 2.549 179.041 176.519 -0.044 0.000 1.215 274 W CA 0.310 57.635 57.345 -0.033 0.000 1.297 274 W CB -0.050 29.387 29.460 -0.038 0.000 1.113 274 W HN 0.117 nan 8.180 nan 0.000 0.551 275 R N 0.952 121.512 120.500 0.099 0.000 2.092 275 R HA -0.126 4.215 4.340 0.000 0.000 0.231 275 R C 2.230 178.568 176.300 0.064 0.000 1.119 275 R CA 1.615 57.701 56.100 -0.023 0.000 0.970 275 R CB -0.507 29.581 30.300 -0.353 0.000 0.864 275 R HN 0.116 nan 8.270 nan 0.000 0.440 276 A N 1.281 124.115 122.820 0.022 0.000 1.902 276 A HA -0.173 4.147 4.320 0.000 0.000 0.217 276 A C 2.009 179.682 177.584 0.148 0.000 1.181 276 A CA 1.256 53.350 52.037 0.096 0.000 0.623 276 A CB -0.609 18.418 19.000 0.044 0.000 0.818 276 A HN 0.390 nan 8.150 nan 0.000 0.443 277 L N 0.335 121.636 121.223 0.130 0.000 2.017 277 L HA -0.046 4.294 4.340 0.000 0.000 0.208 277 L C 2.384 179.337 176.870 0.138 0.000 1.073 277 L CA 2.513 57.451 54.840 0.163 0.000 0.745 277 L CB -1.391 40.820 42.059 0.254 0.000 0.894 277 L HN 0.298 nan 8.230 nan 0.000 0.432 278 G N -1.630 107.252 108.800 0.137 0.000 2.469 278 G HA2 -0.362 3.599 3.960 0.000 0.000 0.219 278 G HA3 -0.362 3.599 3.960 0.000 0.000 0.219 278 G C 1.468 176.352 174.900 -0.027 0.000 1.150 278 G CA 1.254 46.376 45.100 0.036 0.000 0.763 278 G HN 0.492 nan 8.290 nan 0.000 0.561 279 Y N 1.268 121.551 120.300 -0.027 0.000 2.128 279 Y HA -0.028 4.522 4.550 -0.001 0.000 0.284 279 Y C 3.215 179.068 175.900 -0.078 0.000 1.154 279 Y CA 1.149 59.230 58.100 -0.033 0.000 1.149 279 Y CB -0.556 37.921 38.460 0.028 0.000 0.976 279 Y HN 0.270 nan 8.280 nan 0.000 0.505 280 A N 0.196 123.065 122.820 0.082 0.000 1.892 280 A HA -0.276 4.044 4.320 0.000 0.000 0.218 280 A C 2.178 179.615 177.584 -0.246 0.000 1.188 280 A CA 2.229 54.222 52.037 -0.073 0.000 0.631 280 A CB -0.631 18.373 19.000 0.006 0.000 0.822 280 A HN 0.454 nan 8.150 nan 0.000 0.447 281 K N -0.436 119.856 120.400 -0.181 0.000 2.057 281 K HA -0.066 4.254 4.320 0.000 0.000 0.207 281 K C 2.313 178.768 176.600 -0.240 0.000 1.049 281 K CA 1.172 57.329 56.287 -0.217 0.000 0.931 281 K CB -0.355 32.077 32.500 -0.113 0.000 0.714 281 K HN 0.454 nan 8.250 nan 0.000 0.440 282 A N 1.308 124.002 122.820 -0.211 0.000 1.933 282 A HA -0.150 4.170 4.320 0.000 0.000 0.218 282 A C 2.123 179.566 177.584 -0.235 0.000 1.175 282 A CA 1.320 53.220 52.037 -0.229 0.000 0.628 282 A CB -0.563 18.275 19.000 -0.270 0.000 0.814 282 A HN 0.183 nan 8.150 nan 0.000 0.444 283 I N 0.101 120.534 120.570 -0.228 0.000 2.252 283 I HA -0.246 3.925 4.170 0.000 0.000 0.245 283 I C 2.099 177.985 176.117 -0.385 0.000 1.102 283 I CA 1.075 62.234 61.300 -0.235 0.000 1.385 283 I CB -0.384 37.513 38.000 -0.171 0.000 1.064 283 I HN 0.300 nan 8.210 nan 0.000 0.414 284 N N 1.222 119.565 118.700 -0.596 0.000 2.120 284 N HA -0.142 4.598 4.740 0.000 0.000 0.188 284 N C 1.940 177.067 175.510 -0.639 0.000 1.024 284 N CA 1.626 54.028 53.050 -1.081 0.000 0.852 284 N CB -0.497 37.069 38.487 -1.535 0.000 1.003 284 N HN 0.343 nan 8.380 nan 0.000 0.424 285 A N 1.260 123.865 122.820 -0.358 0.000 1.940 285 A HA -0.087 4.234 4.320 0.000 0.000 0.219 285 A C 2.353 179.898 177.584 -0.065 0.000 1.176 285 A CA 1.032 52.988 52.037 -0.134 0.000 0.631 285 A CB -0.731 18.186 19.000 -0.138 0.000 0.814 285 A HN 0.238 nan 8.150 nan 0.000 0.446 286 L N -1.282 119.860 121.223 -0.135 0.000 2.217 286 L HA -0.110 4.230 4.340 0.000 0.000 0.211 286 L C 2.478 179.369 176.870 0.035 0.000 1.107 286 L CA 1.168 55.967 54.840 -0.068 0.000 0.783 286 L CB -0.249 41.744 42.059 -0.110 0.000 0.919 286 L HN 0.360 nan 8.230 nan 0.000 0.442 287 K N -0.355 120.030 120.400 -0.024 0.000 2.155 287 K HA -0.079 4.241 4.320 0.000 0.000 0.203 287 K C 2.008 178.748 176.600 0.233 0.000 1.052 287 K CA 1.526 57.855 56.287 0.070 0.000 0.948 287 K CB 0.006 32.497 32.500 -0.016 0.000 0.728 287 K HN 0.281 nan 8.250 nan 0.000 0.448 288 S N -0.055 115.832 115.700 0.312 0.000 2.556 288 S HA 0.081 4.551 4.470 0.000 0.000 0.216 288 S C 0.267 175.066 174.600 0.331 0.000 0.970 288 S CA -0.626 57.798 58.200 0.372 0.000 0.912 288 S CB -0.243 63.261 63.200 0.507 0.000 0.790 288 S HN 0.076 nan 8.310 nan 0.000 0.504 289 F N 4.497 124.526 119.950 0.133 0.000 2.484 289 F HA 0.276 4.804 4.527 0.001 0.000 0.360 289 F C 1.679 177.556 175.800 0.127 0.000 1.101 289 F CA -1.040 57.011 58.000 0.085 0.000 1.251 289 F CB 0.666 39.657 39.000 -0.016 0.000 1.132 289 F HN 0.377 nan 8.300 nan 0.000 0.570 290 H N 2.248 121.012 119.070 -0.511 0.000 2.541 290 H HA 0.030 4.586 4.556 0.000 0.000 0.289 290 H C -0.249 174.834 175.328 -0.408 0.000 1.054 290 H CA 1.363 57.205 56.048 -0.344 0.000 1.250 290 H CB -0.227 29.285 29.762 -0.416 0.000 1.369 290 H HN 0.482 nan 8.280 nan 0.000 0.578 291 K N -1.939 118.013 120.400 -0.748 0.000 2.607 291 K HA 0.414 4.734 4.320 0.000 0.000 0.287 291 K C -3.500 173.055 176.600 -0.075 0.000 0.996 291 K CA -2.344 53.625 56.287 -0.530 0.000 0.876 291 K CB 1.225 33.430 32.500 -0.491 0.000 1.496 291 K HN -0.204 nan 8.250 nan 0.000 0.415 292 P HA 0.002 nan 4.420 nan 0.000 0.264 292 P C -0.395 176.970 177.300 0.109 0.000 1.193 292 P CA -0.407 62.758 63.100 0.109 0.000 0.763 292 P CB 0.542 32.292 31.700 0.082 0.000 0.810 293 V N 3.714 123.693 119.914 0.108 0.000 2.585 293 V HA 0.060 4.180 4.120 0.000 0.000 0.296 293 V C 1.537 177.651 176.094 0.034 0.000 1.035 293 V CA 1.124 63.450 62.300 0.043 0.000 1.084 293 V CB 0.346 32.100 31.823 -0.114 0.000 0.953 293 V HN 0.772 nan 8.190 nan 0.000 0.483 294 T N -1.007 113.573 114.554 0.043 0.000 3.004 294 T HA 0.261 4.612 4.350 0.000 0.000 0.266 294 T C 0.344 175.070 174.700 0.044 0.000 0.986 294 T CA 0.359 62.486 62.100 0.044 0.000 0.902 294 T CB 0.251 69.149 68.868 0.050 0.000 1.118 294 T HN 0.786 nan 8.240 nan 0.000 0.522 295 S N -0.441 115.282 115.700 0.038 0.000 2.537 295 S HA 0.478 4.948 4.470 0.000 0.000 0.270 295 S C 0.163 174.800 174.600 0.061 0.000 1.142 295 S CA -0.917 57.320 58.200 0.062 0.000 0.870 295 S CB 1.255 64.496 63.200 0.070 0.000 1.112 295 S HN 0.093 nan 8.310 nan 0.000 0.466 296 Y N 1.677 121.961 120.300 -0.027 0.000 2.151 296 Y HA -0.248 4.301 4.550 -0.000 0.000 0.284 296 Y C 2.627 178.501 175.900 -0.042 0.000 1.166 296 Y CA 2.527 60.604 58.100 -0.038 0.000 1.163 296 Y CB -0.066 38.377 38.460 -0.029 0.000 0.974 296 Y HN 0.913 nan 8.280 nan 0.000 0.511 297 Q N 0.074 119.987 119.800 0.188 0.000 2.167 297 Q HA -0.244 4.097 4.340 0.000 0.000 0.202 297 Q C 2.258 178.251 176.000 -0.011 0.000 0.970 297 Q CA 1.686 57.546 55.803 0.095 0.000 0.855 297 Q CB -0.222 28.584 28.738 0.113 0.000 0.911 297 Q HN 0.708 nan 8.270 nan 0.000 0.438 298 E N -0.266 119.927 120.200 -0.012 0.000 2.047 298 E HA -0.198 4.152 4.350 0.000 0.000 0.191 298 E C 1.852 178.349 176.600 -0.172 0.000 0.987 298 E CA 0.987 57.368 56.400 -0.032 0.000 0.799 298 E CB -0.161 29.551 29.700 0.021 0.000 0.752 298 E HN 0.465 nan 8.360 nan 0.000 0.449 299 A N 0.490 123.168 122.820 -0.236 0.000 1.940 299 A HA -0.226 4.095 4.320 0.000 0.000 0.219 299 A C 2.415 179.804 177.584 -0.325 0.000 1.176 299 A CA 1.567 53.402 52.037 -0.337 0.000 0.631 299 A CB -0.938 17.860 19.000 -0.336 0.000 0.814 299 A HN 0.528 nan 8.150 nan 0.000 0.446 300 C N -0.016 119.098 119.300 -0.310 0.000 2.448 300 C HA -0.003 4.457 4.460 0.000 0.000 0.280 300 C C 3.180 178.079 174.990 -0.151 0.000 1.398 300 C CA 1.109 59.976 59.018 -0.252 0.000 1.774 300 C CB -1.192 26.410 27.740 -0.229 0.000 1.888 300 C HN 0.799 nan 8.230 nan 0.000 0.519 301 S N -0.005 115.625 115.700 -0.117 0.000 2.561 301 S HA 0.136 4.606 4.470 0.000 0.000 0.225 301 S C 0.422 174.985 174.600 -0.061 0.000 0.977 301 S CA 0.443 58.610 58.200 -0.055 0.000 0.926 301 S CB -0.547 62.654 63.200 0.001 0.000 0.769 301 S HN 0.603 nan 8.310 nan 0.000 0.533 302 I N 3.089 123.575 120.570 -0.140 0.000 2.371 302 I HA 0.302 4.473 4.170 0.000 0.000 0.290 302 I C -2.536 173.516 176.117 -0.109 0.000 1.028 302 I CA -2.580 58.634 61.300 -0.143 0.000 1.345 302 I CB 1.015 38.828 38.000 -0.312 0.000 1.407 302 I HN -0.006 nan 8.210 nan 0.000 0.501 303 P HA 0.154 nan 4.420 nan 0.000 0.271 303 P C 0.701 177.955 177.300 -0.076 0.000 1.226 303 P CA 0.388 63.458 63.100 -0.052 0.000 0.765 303 P CB 0.843 32.536 31.700 -0.012 0.000 0.835 304 G N 2.807 111.549 108.800 -0.096 0.000 2.231 304 G HA2 -0.168 3.792 3.960 0.000 0.000 0.206 304 G HA3 -0.168 3.792 3.960 0.000 0.000 0.206 304 G C -0.076 174.726 174.900 -0.163 0.000 0.996 304 G CA -0.475 44.554 45.100 -0.119 0.000 0.645 304 G HN 0.474 nan 8.290 nan 0.000 0.498 305 I N 1.501 121.967 120.570 -0.174 0.000 2.418 305 I HA 0.646 4.816 4.170 0.000 0.000 0.287 305 I C 0.785 176.780 176.117 -0.203 0.000 1.008 305 I CA -0.375 60.797 61.300 -0.215 0.000 1.104 305 I CB 1.808 39.657 38.000 -0.252 0.000 1.264 305 I HN 0.198 nan 8.210 nan 0.000 0.438 306 G N 2.826 111.505 108.800 -0.201 0.000 3.108 306 G HA2 0.531 4.491 3.960 0.000 0.000 0.268 306 G HA3 0.531 4.491 3.960 0.000 0.000 0.268 306 G C 0.700 175.488 174.900 -0.186 0.000 1.361 306 G CA 0.185 45.184 45.100 -0.167 0.000 1.047 306 G HN 0.563 nan 8.290 nan 0.000 0.540 307 K N -0.170 120.165 120.400 -0.108 0.000 2.015 307 K HA -0.166 4.154 4.320 0.000 0.000 0.216 307 K C 2.329 178.912 176.600 -0.028 0.000 1.052 307 K CA 2.230 58.501 56.287 -0.026 0.000 0.937 307 K CB -1.068 31.475 32.500 0.072 0.000 0.719 307 K HN 0.533 nan 8.250 nan 0.000 0.446 308 R N -1.108 119.369 120.500 -0.038 0.000 2.105 308 R HA -0.068 4.272 4.340 0.000 0.000 0.239 308 R C 2.554 178.809 176.300 -0.075 0.000 1.135 308 R CA 1.717 57.800 56.100 -0.028 0.000 0.967 308 R CB -0.389 29.892 30.300 -0.031 0.000 0.861 308 R HN 0.511 nan 8.270 nan 0.000 0.442 309 M N 0.503 120.005 119.600 -0.163 0.000 2.160 309 M HA 0.034 4.514 4.480 0.000 0.000 0.264 309 M C 2.207 178.390 176.300 -0.194 0.000 1.073 309 M CA 1.531 56.697 55.300 -0.222 0.000 1.142 309 M CB -0.322 32.094 32.600 -0.306 0.000 1.358 309 M HN 0.118 nan 8.290 nan 0.000 0.422 310 A N -0.408 122.255 122.820 -0.263 0.000 1.917 310 A HA -0.285 4.035 4.320 0.000 0.000 0.219 310 A C 2.090 179.589 177.584 -0.141 0.000 1.182 310 A CA 2.308 54.133 52.037 -0.353 0.000 0.633 310 A CB -1.105 17.407 19.000 -0.814 0.000 0.819 310 A HN 0.669 nan 8.150 nan 0.000 0.448 311 E N -0.193 120.012 120.200 0.007 0.000 2.070 311 E HA -0.243 4.108 4.350 0.000 0.000 0.197 311 E C 1.957 178.591 176.600 0.058 0.000 1.004 311 E CA 1.862 58.351 56.400 0.148 0.000 0.805 311 E CB -0.100 29.685 29.700 0.142 0.000 0.744 311 E HN 0.667 nan 8.360 nan 0.000 0.451 312 K N -0.229 120.176 120.400 0.008 0.000 2.167 312 K HA -0.031 4.289 4.320 0.000 0.000 0.203 312 K C 2.135 178.721 176.600 -0.023 0.000 1.052 312 K CA 0.903 57.191 56.287 0.002 0.000 0.956 312 K CB 0.021 32.536 32.500 0.025 0.000 0.735 312 K HN 0.212 nan 8.250 nan 0.000 0.451 313 I N 1.107 121.646 120.570 -0.052 0.000 2.202 313 I HA -0.267 3.903 4.170 0.000 0.000 0.242 313 I C 1.970 178.069 176.117 -0.030 0.000 1.091 313 I CA 0.911 62.172 61.300 -0.065 0.000 1.368 313 I CB -0.158 37.772 38.000 -0.116 0.000 1.058 313 I HN 0.090 nan 8.210 nan 0.000 0.410 314 I N 0.607 121.178 120.570 0.003 0.000 2.315 314 I HA -0.255 3.915 4.170 0.000 0.000 0.248 314 I C 2.517 178.654 176.117 0.034 0.000 1.117 314 I CA 1.455 62.780 61.300 0.041 0.000 1.404 314 I CB -1.345 36.722 38.000 0.112 0.000 1.071 314 I HN 0.397 nan 8.210 nan 0.000 0.419 315 E N 1.498 121.714 120.200 0.026 0.000 2.085 315 E HA -0.223 4.127 4.350 0.000 0.000 0.194 315 E C 2.334 178.939 176.600 0.008 0.000 0.994 315 E CA 1.500 57.911 56.400 0.018 0.000 0.801 315 E CB -0.065 29.639 29.700 0.006 0.000 0.743 315 E HN 0.476 nan 8.360 nan 0.000 0.453 316 I N 0.625 121.183 120.570 -0.019 0.000 2.252 316 I HA -0.209 3.961 4.170 0.000 0.000 0.245 316 I C 2.507 178.625 176.117 0.001 0.000 1.102 316 I CA 0.308 61.581 61.300 -0.045 0.000 1.385 316 I CB -0.284 37.644 38.000 -0.120 0.000 1.064 316 I HN 0.239 nan 8.210 nan 0.000 0.414 317 L N 1.050 122.280 121.223 0.013 0.000 1.990 317 L HA -0.224 4.117 4.340 0.000 0.000 0.213 317 L C 2.342 179.250 176.870 0.062 0.000 1.072 317 L CA 2.052 56.918 54.840 0.043 0.000 0.755 317 L CB -0.683 41.395 42.059 0.032 0.000 0.889 317 L HN 0.201 nan 8.230 nan 0.000 0.432 318 E N -1.278 118.953 120.200 0.052 0.000 2.385 318 E HA 0.039 4.389 4.350 0.000 0.000 0.194 318 E C 2.074 178.710 176.600 0.061 0.000 1.013 318 E CA 0.859 57.291 56.400 0.053 0.000 0.866 318 E CB 0.211 29.937 29.700 0.043 0.000 0.832 318 E HN 0.510 nan 8.360 nan 0.000 0.500 319 S N -1.124 114.618 115.700 0.070 0.000 2.545 319 S HA 0.246 4.716 4.470 0.000 0.000 0.232 319 S C 1.553 176.229 174.600 0.127 0.000 1.070 319 S CA 0.628 58.880 58.200 0.087 0.000 0.923 319 S CB 0.992 64.243 63.200 0.085 0.000 0.806 319 S HN 0.411 nan 8.310 nan 0.000 0.506 320 G N 0.767 109.660 108.800 0.154 0.000 2.241 320 G HA2 -0.227 3.734 3.960 0.000 0.000 0.244 320 G HA3 -0.227 3.734 3.960 0.000 0.000 0.244 320 G C 0.012 175.063 174.900 0.253 0.000 0.998 320 G CA 0.437 45.708 45.100 0.285 0.000 0.621 320 G HN 0.618 nan 8.290 nan 0.000 0.519 321 H N -1.106 117.982 119.070 0.030 0.000 2.894 321 H HA 0.801 5.357 4.556 0.001 0.000 0.368 321 H C -1.193 174.123 175.328 -0.020 0.000 1.181 321 H CA -1.096 54.951 56.048 -0.003 0.000 1.146 321 H CB 1.668 31.441 29.762 0.019 0.000 1.839 321 H HN 0.443 nan 8.280 nan 0.000 0.557 322 L N 3.308 124.115 121.223 -0.694 0.000 2.377 322 L HA 0.431 4.771 4.340 0.000 0.000 0.270 322 L C 0.727 177.225 176.870 -0.621 0.000 0.991 322 L CA -0.134 54.424 54.840 -0.471 0.000 0.851 322 L CB 0.856 42.753 42.059 -0.270 0.000 1.218 322 L HN 0.751 nan 8.230 nan 0.000 0.420 323 R N 1.825 122.144 120.500 -0.302 0.000 2.117 323 R HA -0.227 4.113 4.340 0.000 0.000 0.243 323 R C 1.590 177.860 176.300 -0.049 0.000 1.143 323 R CA 1.897 57.918 56.100 -0.131 0.000 0.968 323 R CB -0.099 30.212 30.300 0.019 0.000 0.863 323 R HN 0.527 nan 8.270 nan 0.000 0.444 324 K N 1.240 121.622 120.400 -0.030 0.000 2.113 324 K HA -0.136 4.184 4.320 0.000 0.000 0.208 324 K C 1.773 178.353 176.600 -0.033 0.000 1.047 324 K CA 1.350 57.654 56.287 0.027 0.000 0.928 324 K CB -0.298 32.201 32.500 -0.001 0.000 0.716 324 K HN 0.139 nan 8.250 nan 0.000 0.446 325 L N 0.628 121.775 121.223 -0.127 0.000 2.187 325 L HA -0.213 4.127 4.340 0.000 0.000 0.213 325 L C 1.300 178.121 176.870 -0.083 0.000 1.100 325 L CA 1.258 56.029 54.840 -0.114 0.000 0.765 325 L CB -0.502 41.492 42.059 -0.108 0.000 0.904 325 L HN 0.277 nan 8.230 nan 0.000 0.437 326 D N -1.476 118.855 120.400 -0.115 0.000 2.363 326 D HA -0.078 4.562 4.640 0.000 0.000 0.220 326 D C 1.318 177.400 176.300 -0.362 0.000 0.994 326 D CA 0.904 54.780 54.000 -0.207 0.000 0.890 326 D CB 0.065 40.712 40.800 -0.256 0.000 0.906 326 D HN 0.420 nan 8.370 nan 0.000 0.530 327 H N -0.488 118.560 119.070 -0.037 0.000 2.512 327 H HA 0.273 4.829 4.556 0.001 0.000 0.276 327 H C 0.339 175.626 175.328 -0.068 0.000 1.126 327 H CA -0.295 55.728 56.048 -0.041 0.000 1.060 327 H CB 0.913 30.655 29.762 -0.035 0.000 1.646 327 H HN 0.086 nan 8.280 nan 0.000 0.571 328 I N 1.731 122.289 120.570 -0.020 0.000 2.496 328 I HA -0.051 4.119 4.170 0.000 0.000 0.285 328 I C 1.059 177.142 176.117 -0.056 0.000 1.080 328 I CA -0.029 61.226 61.300 -0.075 0.000 1.404 328 I CB 0.940 38.863 38.000 -0.128 0.000 1.403 328 I HN 0.055 nan 8.210 nan 0.000 0.539 329 S N 5.005 120.668 115.700 -0.063 0.000 2.573 329 S HA -0.082 4.389 4.470 0.000 0.000 0.297 329 S C 1.473 176.035 174.600 -0.064 0.000 1.280 329 S CA -0.105 58.062 58.200 -0.055 0.000 1.061 329 S CB 0.341 63.494 63.200 -0.080 0.000 0.812 329 S HN 0.755 nan 8.310 nan 0.000 0.500 330 E N 3.276 123.459 120.200 -0.028 0.000 2.273 330 E HA -0.177 4.173 4.350 0.000 0.000 0.198 330 E C 1.813 178.394 176.600 -0.032 0.000 1.002 330 E CA 1.428 57.822 56.400 -0.011 0.000 0.828 330 E CB -0.439 29.282 29.700 0.034 0.000 0.747 330 E HN 0.765 nan 8.360 nan 0.000 0.491 331 S N 0.795 116.425 115.700 -0.116 0.000 2.423 331 S HA -0.120 4.350 4.470 0.000 0.000 0.231 331 S C 2.089 176.496 174.600 -0.321 0.000 1.014 331 S CA 0.855 58.826 58.200 -0.383 0.000 0.965 331 S CB -0.487 62.264 63.200 -0.749 0.000 0.785 331 S HN 0.193 nan 8.310 nan 0.000 0.495 332 V N 3.448 123.239 119.914 -0.206 0.000 2.282 332 V HA -0.112 4.009 4.120 0.000 0.000 0.249 332 V C -0.362 175.649 176.094 -0.140 0.000 1.057 332 V CA 2.312 64.510 62.300 -0.171 0.000 1.032 332 V CB -1.579 30.159 31.823 -0.142 0.000 0.645 332 V HN 0.434 nan 8.190 nan 0.000 0.447 333 P HA -0.053 nan 4.420 nan 0.000 0.221 333 P C 1.777 179.004 177.300 -0.121 0.000 1.150 333 P CA 0.996 64.047 63.100 -0.081 0.000 0.800 333 P CB 0.008 31.677 31.700 -0.051 0.000 0.787 334 V N -0.588 119.225 119.914 -0.169 0.000 2.407 334 V HA -0.156 3.964 4.120 0.000 0.000 0.245 334 V C 2.391 178.204 176.094 -0.467 0.000 1.041 334 V CA 1.306 63.398 62.300 -0.346 0.000 1.040 334 V CB -1.148 30.559 31.823 -0.194 0.000 0.671 334 V HN 0.053 nan 8.190 nan 0.000 0.455 335 L N 0.150 121.213 121.223 -0.267 0.000 2.042 335 L HA -0.250 4.090 4.340 0.000 0.000 0.210 335 L C 2.595 179.446 176.870 -0.032 0.000 1.076 335 L CA 2.250 57.017 54.840 -0.122 0.000 0.749 335 L CB -0.588 41.390 42.059 -0.136 0.000 0.893 335 L HN 0.462 nan 8.230 nan 0.000 0.432 336 E N 0.469 120.636 120.200 -0.054 0.000 2.072 336 E HA -0.265 4.085 4.350 0.000 0.000 0.191 336 E C 2.261 178.914 176.600 0.088 0.000 0.985 336 E CA 1.013 57.422 56.400 0.014 0.000 0.801 336 E CB -0.026 29.673 29.700 -0.003 0.000 0.750 336 E HN 0.261 nan 8.360 nan 0.000 0.452 337 L N 0.498 121.741 121.223 0.034 0.000 1.971 337 L HA -0.203 4.137 4.340 0.000 0.000 0.215 337 L C 2.170 179.265 176.870 0.374 0.000 1.072 337 L CA 1.919 56.843 54.840 0.140 0.000 0.758 337 L CB -0.688 41.338 42.059 -0.056 0.000 0.889 337 L HN 0.276 nan 8.230 nan 0.000 0.433 338 F N -0.846 119.244 119.950 0.232 0.000 2.186 338 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 338 F C 2.459 178.449 175.800 0.315 0.000 1.090 338 F CA 0.647 58.845 58.000 0.329 0.000 1.307 338 F CB -0.544 38.735 39.000 0.465 0.000 1.019 338 F HN 0.333 nan 8.300 nan 0.000 0.489 339 S N -0.647 115.282 115.700 0.382 0.000 2.650 339 S HA -0.014 4.456 4.470 0.000 0.000 0.219 339 S C 1.019 175.731 174.600 0.186 0.000 0.960 339 S CA 0.085 58.417 58.200 0.220 0.000 0.925 339 S CB -0.482 62.781 63.200 0.105 0.000 0.775 339 S HN 0.229 nan 8.310 nan 0.000 0.525 340 N N 1.411 120.273 118.700 0.269 0.000 2.467 340 N HA 0.269 5.009 4.740 0.000 0.000 0.184 340 N C -0.091 175.558 175.510 0.232 0.000 1.106 340 N CA 0.175 53.345 53.050 0.200 0.000 0.892 340 N CB -0.075 38.526 38.487 0.190 0.000 0.969 340 N HN 0.537 nan 8.380 nan 0.000 0.454 341 I N 0.959 121.750 120.570 0.369 0.000 2.363 341 I HA 0.023 4.193 4.170 0.000 0.000 0.292 341 I C 0.214 176.529 176.117 0.331 0.000 1.075 341 I CA -0.683 60.857 61.300 0.401 0.000 1.333 341 I CB 0.204 38.464 38.000 0.433 0.000 1.415 341 I HN 0.091 nan 8.210 nan 0.000 0.502 342 W N 7.188 128.614 121.300 0.209 0.000 2.435 342 W HA 0.135 4.796 4.660 0.002 0.000 0.337 342 W C 1.386 177.992 176.519 0.144 0.000 1.300 342 W CA 1.879 59.324 57.345 0.167 0.000 1.298 342 W CB 0.424 30.012 29.460 0.215 0.000 1.217 342 W HN 0.817 nan 8.180 nan 0.000 0.565 343 G N 2.739 111.391 108.800 -0.246 0.000 2.213 343 G HA2 -0.145 3.815 3.960 0.000 0.000 0.236 343 G HA3 -0.145 3.815 3.960 0.000 0.000 0.236 343 G C -0.094 174.760 174.900 -0.076 0.000 0.991 343 G CA -0.135 44.886 45.100 -0.132 0.000 0.629 343 G HN 1.308 nan 8.290 nan 0.000 0.517 344 A N 0.302 123.115 122.820 -0.012 0.000 2.292 344 A HA 0.895 5.216 4.320 0.000 0.000 0.319 344 A C 0.699 178.236 177.584 -0.079 0.000 1.206 344 A CA 0.886 52.901 52.037 -0.037 0.000 0.835 344 A CB 1.257 20.338 19.000 0.135 0.000 1.164 344 A HN 1.677 nan 8.150 nan 0.000 0.505 345 G N -0.335 108.384 108.800 -0.135 0.000 3.107 345 G HA2 0.427 4.387 3.960 0.000 0.000 0.232 345 G HA3 0.427 4.387 3.960 0.000 0.000 0.232 345 G C 0.862 175.706 174.900 -0.093 0.000 1.339 345 G CA 0.662 45.691 45.100 -0.118 0.000 1.033 345 G HN 0.637 nan 8.290 nan 0.000 0.567 346 T N -0.434 114.068 114.554 -0.087 0.000 2.821 346 T HA -0.072 4.278 4.350 0.000 0.000 0.267 346 T C 2.283 176.938 174.700 -0.074 0.000 1.046 346 T CA 1.762 63.824 62.100 -0.064 0.000 1.139 346 T CB -0.294 68.532 68.868 -0.070 0.000 0.871 346 T HN 0.248 nan 8.240 nan 0.000 0.454 347 K N 0.733 121.070 120.400 -0.104 0.000 2.057 347 K HA -0.015 4.305 4.320 0.000 0.000 0.207 347 K C 2.427 178.922 176.600 -0.175 0.000 1.049 347 K CA 1.564 57.784 56.287 -0.111 0.000 0.931 347 K CB -1.095 31.339 32.500 -0.110 0.000 0.714 347 K HN 0.384 nan 8.250 nan 0.000 0.440 348 T N 1.379 115.764 114.554 -0.283 0.000 2.812 348 T HA -0.026 4.325 4.350 0.000 0.000 0.264 348 T C 2.008 176.374 174.700 -0.557 0.000 1.042 348 T CA 1.209 62.953 62.100 -0.593 0.000 1.140 348 T CB -0.182 68.208 68.868 -0.797 0.000 0.870 348 T HN 0.296 nan 8.240 nan 0.000 0.445 349 A N 1.409 124.140 122.820 -0.148 0.000 1.908 349 A HA -0.218 4.102 4.320 0.000 0.000 0.218 349 A C 2.277 180.061 177.584 0.332 0.000 1.181 349 A CA 2.021 54.231 52.037 0.288 0.000 0.627 349 A CB -0.794 18.367 19.000 0.269 0.000 0.818 349 A HN 0.552 nan 8.150 nan 0.000 0.445 350 Q N -1.053 118.820 119.800 0.122 0.000 2.050 350 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 350 Q C 2.165 178.273 176.000 0.180 0.000 0.980 350 Q CA 1.888 57.767 55.803 0.127 0.000 0.840 350 Q CB -0.218 28.538 28.738 0.030 0.000 0.898 350 Q HN 0.738 nan 8.270 nan 0.000 0.424 351 M N -0.670 118.964 119.600 0.058 0.000 2.080 351 M HA -0.214 4.266 4.480 0.000 0.000 0.260 351 M C 1.393 177.840 176.300 0.245 0.000 1.068 351 M CA 1.715 57.053 55.300 0.062 0.000 1.109 351 M CB -0.278 32.267 32.600 -0.092 0.000 1.342 351 M HN 0.351 nan 8.290 nan 0.000 0.405 352 W N -0.198 121.245 121.300 0.237 0.000 2.350 352 W HA -0.222 4.440 4.660 0.003 0.000 0.289 352 W C 2.323 179.090 176.519 0.412 0.000 1.215 352 W CA 1.189 58.738 57.345 0.340 0.000 1.236 352 W CB -1.482 28.045 29.460 0.112 0.000 1.130 352 W HN 0.432 nan 8.180 nan 0.000 0.541 353 Y N 1.367 121.997 120.300 0.550 0.000 2.263 353 Y HA -0.207 4.343 4.550 -0.000 0.000 0.292 353 Y C 2.448 178.456 175.900 0.179 0.000 1.130 353 Y CA 1.761 60.092 58.100 0.385 0.000 1.179 353 Y CB -0.394 38.228 38.460 0.270 0.000 0.998 353 Y HN -0.201 nan 8.280 nan 0.000 0.532 354 Q N 0.258 120.236 119.800 0.298 0.000 2.291 354 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 354 Q C 1.568 177.566 176.000 -0.004 0.000 0.976 354 Q CA 1.392 57.277 55.803 0.137 0.000 0.875 354 Q CB -0.264 28.552 28.738 0.130 0.000 0.927 354 Q HN 0.676 nan 8.270 nan 0.000 0.450 355 Q N -1.149 118.625 119.800 -0.043 0.000 2.403 355 Q HA 0.162 4.502 4.340 0.000 0.000 0.203 355 Q C 0.681 176.392 176.000 -0.482 0.000 0.932 355 Q CA 0.430 56.081 55.803 -0.254 0.000 0.945 355 Q CB 0.604 29.168 28.738 -0.290 0.000 1.045 355 Q HN 0.517 nan 8.270 nan 0.000 0.511 356 G N 0.462 109.050 108.800 -0.353 0.000 2.175 356 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 356 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 356 G C 0.007 174.757 174.900 -0.250 0.000 0.982 356 G CA -0.466 44.428 45.100 -0.343 0.000 0.641 356 G HN 0.321 nan 8.290 nan 0.000 0.527 357 F N 0.290 120.254 119.950 0.023 0.000 2.553 357 F HA 0.527 5.053 4.527 -0.000 0.000 0.356 357 F C 1.829 177.790 175.800 0.267 0.000 1.142 357 F CA -0.079 57.976 58.000 0.090 0.000 1.322 357 F CB 0.571 39.552 39.000 -0.031 0.000 1.126 357 F HN -0.092 nan 8.300 nan 0.000 0.599 358 R N 0.104 120.904 120.500 0.500 0.000 2.532 358 R HA 0.111 4.452 4.340 0.000 0.000 0.312 358 R C -0.657 175.793 176.300 0.249 0.000 0.923 358 R CA 0.226 56.498 56.100 0.288 0.000 1.115 358 R CB 0.590 30.945 30.300 0.093 0.000 1.703 358 R HN 0.665 nan 8.270 nan 0.000 0.498 359 S N -1.226 114.672 115.700 0.329 0.000 2.607 359 S HA 0.420 4.890 4.470 0.000 0.000 0.273 359 S C 0.926 175.610 174.600 0.140 0.000 1.148 359 S CA -0.836 57.475 58.200 0.184 0.000 0.833 359 S CB 1.412 64.644 63.200 0.053 0.000 1.130 359 S HN -0.030 nan 8.310 nan 0.000 0.470 360 L N 0.386 121.614 121.223 0.008 0.000 2.083 360 L HA -0.039 4.302 4.340 0.000 0.000 0.209 360 L C 2.749 179.484 176.870 -0.225 0.000 1.083 360 L CA 1.800 56.542 54.840 -0.163 0.000 0.752 360 L CB -0.619 41.266 42.059 -0.291 0.000 0.899 360 L HN 0.847 nan 8.230 nan 0.000 0.433 361 E N 0.656 120.762 120.200 -0.156 0.000 2.110 361 E HA -0.210 4.140 4.350 0.000 0.000 0.193 361 E C 1.676 178.159 176.600 -0.194 0.000 0.988 361 E CA 1.346 57.653 56.400 -0.155 0.000 0.804 361 E CB -0.046 29.595 29.700 -0.097 0.000 0.745 361 E HN 0.349 nan 8.360 nan 0.000 0.458 362 D N 0.076 120.371 120.400 -0.176 0.000 2.092 362 D HA -0.162 4.478 4.640 0.000 0.000 0.193 362 D C 1.904 177.831 176.300 -0.622 0.000 0.994 362 D CA 1.056 54.919 54.000 -0.229 0.000 0.828 362 D CB -0.218 40.579 40.800 -0.004 0.000 0.963 362 D HN 0.223 nan 8.370 nan 0.000 0.450 363 I N 0.866 120.961 120.570 -0.793 0.000 2.163 363 I HA -0.226 3.944 4.170 0.000 0.000 0.243 363 I C 2.490 178.147 176.117 -0.766 0.000 1.085 363 I CA 0.951 61.559 61.300 -1.154 0.000 1.347 363 I CB -1.012 36.273 38.000 -1.191 0.000 1.044 363 I HN 0.028 nan 8.210 nan 0.000 0.408 364 R N 0.907 121.109 120.500 -0.497 0.000 2.097 364 R HA -0.202 4.138 4.340 0.000 0.000 0.236 364 R C 2.601 178.726 176.300 -0.291 0.000 1.135 364 R CA 2.719 58.617 56.100 -0.336 0.000 0.934 364 R CB -0.006 30.148 30.300 -0.243 0.000 0.846 364 R HN 0.562 nan 8.270 nan 0.000 0.431 365 S N -0.064 115.474 115.700 -0.270 0.000 2.303 365 S HA -0.100 4.370 4.470 0.000 0.000 0.207 365 S C 1.848 176.318 174.600 -0.217 0.000 1.025 365 S CA 0.500 58.582 58.200 -0.196 0.000 0.953 365 S CB -0.525 62.596 63.200 -0.131 0.000 0.932 365 S HN 0.397 nan 8.310 nan 0.000 0.472 366 Q N 1.563 121.213 119.800 -0.250 0.000 2.364 366 Q HA 0.327 4.667 4.340 0.000 0.000 0.207 366 Q C 0.696 176.575 176.000 -0.201 0.000 0.970 366 Q CA 0.799 56.530 55.803 -0.121 0.000 0.888 366 Q CB -0.323 28.520 28.738 0.175 0.000 0.951 366 Q HN 0.651 nan 8.270 nan 0.000 0.469 367 A N 1.210 123.677 122.820 -0.589 0.000 2.306 367 A HA 0.484 4.804 4.320 0.000 0.000 0.330 367 A C -0.112 177.354 177.584 -0.196 0.000 1.146 367 A CA -0.772 50.934 52.037 -0.551 0.000 0.827 367 A CB 0.982 19.169 19.000 -1.355 0.000 1.178 367 A HN 0.196 nan 8.150 nan 0.000 0.490 368 S N 1.185 116.922 115.700 0.063 0.000 2.489 368 S HA 0.623 5.093 4.470 0.000 0.000 0.277 368 S C -0.523 174.199 174.600 0.203 0.000 1.230 368 S CA -0.372 57.897 58.200 0.116 0.000 1.053 368 S CB -0.080 63.208 63.200 0.147 0.000 0.955 368 S HN 0.516 nan 8.310 nan 0.000 0.488 369 L N 3.288 124.580 121.223 0.115 0.000 2.362 369 L HA 0.496 4.837 4.340 0.000 0.000 0.275 369 L C 0.868 177.807 176.870 0.114 0.000 0.998 369 L CA -0.889 54.044 54.840 0.155 0.000 0.820 369 L CB 2.252 44.343 42.059 0.053 0.000 1.270 369 L HN 0.896 nan 8.230 nan 0.000 0.415 370 T N -2.088 112.544 114.554 0.131 0.000 2.748 370 T HA 0.034 4.385 4.350 0.000 0.000 0.304 370 T C 1.153 175.909 174.700 0.094 0.000 1.041 370 T CA -0.159 61.999 62.100 0.098 0.000 1.033 370 T CB 0.788 69.715 68.868 0.098 0.000 0.995 370 T HN 0.637 nan 8.240 nan 0.000 0.536 371 T N 0.868 115.470 114.554 0.081 0.000 2.788 371 T HA -0.123 4.227 4.350 0.000 0.000 0.268 371 T C 2.164 176.922 174.700 0.096 0.000 1.044 371 T CA 1.650 63.792 62.100 0.069 0.000 1.139 371 T CB -0.314 68.588 68.868 0.057 0.000 0.867 371 T HN 0.653 nan 8.240 nan 0.000 0.454 372 Q N 0.837 120.725 119.800 0.147 0.000 2.020 372 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 372 Q C 2.623 178.784 176.000 0.268 0.000 0.982 372 Q CA 1.410 57.355 55.803 0.235 0.000 0.838 372 Q CB -0.228 28.730 28.738 0.366 0.000 0.899 372 Q HN 0.587 nan 8.270 nan 0.000 0.423 373 Q N 0.089 120.035 119.800 0.243 0.000 2.152 373 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 373 Q C 2.066 178.164 176.000 0.162 0.000 0.985 373 Q CA 1.418 57.371 55.803 0.249 0.000 0.863 373 Q CB -0.261 28.642 28.738 0.276 0.000 0.904 373 Q HN 0.396 nan 8.270 nan 0.000 0.422 374 A N 0.772 123.646 122.820 0.091 0.000 1.898 374 A HA -0.164 4.156 4.320 0.000 0.000 0.216 374 A C 2.026 179.588 177.584 -0.037 0.000 1.181 374 A CA 1.125 53.163 52.037 0.003 0.000 0.620 374 A CB -0.574 18.416 19.000 -0.017 0.000 0.819 374 A HN 0.320 nan 8.150 nan 0.000 0.442 375 I N -0.278 120.296 120.570 0.007 0.000 2.286 375 I HA -0.205 3.965 4.170 0.000 0.000 0.248 375 I C 2.674 178.791 176.117 0.000 0.000 1.115 375 I CA 1.086 62.370 61.300 -0.026 0.000 1.392 375 I CB -0.651 37.382 38.000 0.055 0.000 1.065 375 I HN 0.405 nan 8.210 nan 0.000 0.418 376 G N 1.072 109.968 108.800 0.159 0.000 2.418 376 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 376 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 376 G C 1.629 176.604 174.900 0.125 0.000 1.158 376 G CA 0.500 45.755 45.100 0.259 0.000 0.771 376 G HN 0.225 nan 8.290 nan 0.000 0.545 377 L N 1.498 122.765 121.223 0.072 0.000 2.056 377 L HA 0.048 4.388 4.340 0.000 0.000 0.207 377 L C 2.848 179.675 176.870 -0.072 0.000 1.078 377 L CA 2.493 57.352 54.840 0.032 0.000 0.749 377 L CB -0.505 41.516 42.059 -0.064 0.000 0.901 377 L HN 0.436 nan 8.230 nan 0.000 0.433 378 K N -2.288 117.976 120.400 -0.226 0.000 2.288 378 K HA -0.142 4.178 4.320 0.000 0.000 0.201 378 K C 0.635 176.950 176.600 -0.475 0.000 1.048 378 K CA 1.254 57.325 56.287 -0.360 0.000 0.956 378 K CB -0.353 31.868 32.500 -0.466 0.000 0.746 378 K HN 0.425 nan 8.250 nan 0.000 0.461 379 H N -0.309 118.539 119.070 -0.371 0.000 2.487 379 H HA 0.045 4.601 4.556 0.000 0.000 0.290 379 H C 0.547 175.574 175.328 -0.502 0.000 1.081 379 H CA -0.459 55.200 56.048 -0.649 0.000 1.116 379 H CB -0.172 28.727 29.762 -1.438 0.000 1.560 379 H HN 0.301 nan 8.280 nan 0.000 0.548 380 Y N 1.780 121.969 120.300 -0.186 0.000 2.097 380 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 380 Y C 2.177 178.103 175.900 0.042 0.000 1.152 380 Y CA 2.046 60.127 58.100 -0.031 0.000 1.136 380 Y CB 0.167 38.628 38.460 0.002 0.000 0.975 380 Y HN 0.057 nan 8.280 nan 0.000 0.498 381 S N 0.063 115.903 115.700 0.234 0.000 2.371 381 S HA -0.162 4.308 4.470 0.000 0.000 0.224 381 S C 1.471 176.131 174.600 0.100 0.000 1.029 381 S CA 1.181 59.483 58.200 0.169 0.000 0.978 381 S CB -0.405 62.907 63.200 0.186 0.000 0.833 381 S HN 0.508 nan 8.310 nan 0.000 0.466 382 D N 1.007 121.465 120.400 0.097 0.000 2.133 382 D HA -0.065 4.576 4.640 0.000 0.000 0.195 382 D C 1.322 177.794 176.300 0.286 0.000 0.997 382 D CA 0.981 55.073 54.000 0.154 0.000 0.840 382 D CB -0.260 40.630 40.800 0.149 0.000 0.947 382 D HN 0.283 nan 8.370 nan 0.000 0.452 383 F N 0.120 120.079 119.950 0.014 0.000 2.558 383 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 383 F C 2.165 177.937 175.800 -0.047 0.000 1.119 383 F CA 0.028 58.019 58.000 -0.014 0.000 1.451 383 F CB -0.604 38.399 39.000 0.006 0.000 1.091 383 F HN 0.007 nan 8.300 nan 0.000 0.563 384 L N -0.765 120.513 121.223 0.092 0.000 2.270 384 L HA -0.009 4.331 4.340 0.000 0.000 0.210 384 L C 0.830 177.728 176.870 0.047 0.000 1.104 384 L CA 0.534 55.378 54.840 0.006 0.000 0.804 384 L CB -0.115 41.890 42.059 -0.089 0.000 0.937 384 L HN -0.157 nan 8.230 nan 0.000 0.450 385 E N 1.401 121.644 120.200 0.073 0.000 2.316 385 E HA 0.137 4.487 4.350 0.000 0.000 0.275 385 E C -0.231 176.406 176.600 0.062 0.000 1.029 385 E CA -0.007 56.433 56.400 0.067 0.000 0.871 385 E CB 0.725 30.469 29.700 0.074 0.000 1.022 385 E HN 0.192 nan 8.360 nan 0.000 0.418 386 R N 2.086 122.617 120.500 0.052 0.000 2.490 386 R HA 0.260 4.600 4.340 0.000 0.000 0.280 386 R C 0.718 177.048 176.300 0.050 0.000 1.077 386 R CA -0.142 55.987 56.100 0.048 0.000 1.065 386 R CB 0.543 30.871 30.300 0.046 0.000 1.003 386 R HN 0.499 nan 8.270 nan 0.000 0.470 387 M N 1.458 121.088 119.600 0.050 0.000 2.409 387 M HA 0.522 5.002 4.480 0.000 0.000 0.329 387 M C -2.468 173.867 176.300 0.058 0.000 1.180 387 M CA -2.314 53.017 55.300 0.051 0.000 1.053 387 M CB 1.591 34.218 32.600 0.046 0.000 1.586 387 M HN 0.153 nan 8.290 nan 0.000 0.461 388 P HA 0.105 nan 4.420 nan 0.000 0.268 388 P C -0.034 177.318 177.300 0.086 0.000 1.204 388 P CA -0.085 63.051 63.100 0.060 0.000 0.768 388 P CB 0.531 32.261 31.700 0.050 0.000 0.842 389 R N 2.875 123.432 120.500 0.096 0.000 2.174 389 R HA -0.268 4.072 4.340 0.000 0.000 0.253 389 R C 1.018 177.441 176.300 0.204 0.000 1.165 389 R CA 1.994 58.191 56.100 0.162 0.000 0.984 389 R CB -0.202 30.146 30.300 0.079 0.000 0.873 389 R HN 0.398 nan 8.270 nan 0.000 0.456 390 E N 0.099 120.374 120.200 0.124 0.000 2.208 390 E HA -0.159 4.191 4.350 0.000 0.000 0.193 390 E C 1.653 178.306 176.600 0.088 0.000 0.988 390 E CA 1.300 57.765 56.400 0.108 0.000 0.828 390 E CB -0.033 29.709 29.700 0.069 0.000 0.763 390 E HN 0.529 nan 8.360 nan 0.000 0.478 391 E N 0.239 120.485 120.200 0.077 0.000 2.152 391 E HA -0.103 4.247 4.350 0.000 0.000 0.192 391 E C 1.907 178.535 176.600 0.046 0.000 0.983 391 E CA 0.799 57.234 56.400 0.058 0.000 0.818 391 E CB -0.039 29.692 29.700 0.051 0.000 0.758 391 E HN 0.250 nan 8.360 nan 0.000 0.467 392 A N 0.322 123.173 122.820 0.053 0.000 1.933 392 A HA -0.169 4.151 4.320 0.000 0.000 0.218 392 A C 2.334 179.808 177.584 -0.184 0.000 1.175 392 A CA 1.958 53.965 52.037 -0.049 0.000 0.628 392 A CB -0.891 18.119 19.000 0.018 0.000 0.814 392 A HN 0.323 nan 8.150 nan 0.000 0.444 393 T N 0.138 114.670 114.554 -0.037 0.000 2.708 393 T HA -0.142 4.209 4.350 0.000 0.000 0.266 393 T C 1.748 176.427 174.700 -0.035 0.000 1.037 393 T CA 1.666 63.747 62.100 -0.032 0.000 1.146 393 T CB -0.279 68.669 68.868 0.134 0.000 0.865 393 T HN 0.683 nan 8.240 nan 0.000 0.435 394 E N 0.746 120.948 120.200 0.002 0.000 2.031 394 E HA -0.073 4.277 4.350 0.000 0.000 0.193 394 E C 2.240 178.833 176.600 -0.012 0.000 0.994 394 E CA 1.010 57.410 56.400 0.000 0.000 0.800 394 E CB -0.344 29.372 29.700 0.027 0.000 0.752 394 E HN 0.429 nan 8.360 nan 0.000 0.447 395 I N 1.432 122.028 120.570 0.044 0.000 2.118 395 I HA -0.308 3.862 4.170 0.000 0.000 0.241 395 I C 2.825 178.959 176.117 0.029 0.000 1.070 395 I CA 1.279 62.665 61.300 0.143 0.000 1.327 395 I CB -0.338 37.769 38.000 0.178 0.000 1.034 395 I HN 0.178 nan 8.210 nan 0.000 0.405 396 E N 0.688 120.850 120.200 -0.064 0.000 2.085 396 E HA -0.271 4.079 4.350 0.000 0.000 0.194 396 E C 2.121 178.674 176.600 -0.077 0.000 0.994 396 E CA 1.505 57.849 56.400 -0.093 0.000 0.801 396 E CB -0.051 29.527 29.700 -0.203 0.000 0.743 396 E HN 0.447 nan 8.360 nan 0.000 0.453 397 Q N -0.021 119.730 119.800 -0.081 0.000 2.084 397 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 397 Q C 2.274 178.199 176.000 -0.126 0.000 0.978 397 Q CA 1.684 57.441 55.803 -0.076 0.000 0.844 397 Q CB -0.827 27.879 28.738 -0.053 0.000 0.898 397 Q HN 0.314 nan 8.270 nan 0.000 0.426 398 T N 0.944 115.370 114.554 -0.213 0.000 2.699 398 T HA -0.119 4.231 4.350 0.000 0.000 0.268 398 T C 2.042 176.540 174.700 -0.337 0.000 1.036 398 T CA 1.516 63.379 62.100 -0.396 0.000 1.147 398 T CB -0.246 68.094 68.868 -0.880 0.000 0.862 398 T HN 0.054 nan 8.240 nan 0.000 0.446 399 V N 1.301 121.078 119.914 -0.227 0.000 2.307 399 V HA -0.184 3.936 4.120 0.000 0.000 0.245 399 V C 2.631 178.705 176.094 -0.035 0.000 1.045 399 V CA 1.790 64.040 62.300 -0.083 0.000 1.024 399 V CB -0.671 31.164 31.823 0.019 0.000 0.651 399 V HN 0.490 nan 8.190 nan 0.000 0.449 400 Q N 0.324 120.102 119.800 -0.037 0.000 2.084 400 Q HA -0.280 4.060 4.340 0.000 0.000 0.202 400 Q C 2.391 178.387 176.000 -0.007 0.000 0.978 400 Q CA 2.116 57.914 55.803 -0.009 0.000 0.844 400 Q CB -0.129 28.602 28.738 -0.012 0.000 0.898 400 Q HN 0.640 nan 8.270 nan 0.000 0.426 401 K N -0.521 119.856 120.400 -0.039 0.000 2.148 401 K HA -0.083 4.237 4.320 0.000 0.000 0.204 401 K C 1.790 178.378 176.600 -0.021 0.000 1.050 401 K CA 1.026 57.290 56.287 -0.037 0.000 0.942 401 K CB -0.104 32.358 32.500 -0.063 0.000 0.724 401 K HN 0.231 nan 8.250 nan 0.000 0.446 402 A N 0.741 123.552 122.820 -0.015 0.000 2.016 402 A HA 0.076 4.396 4.320 0.000 0.000 0.217 402 A C 2.194 179.892 177.584 0.189 0.000 1.162 402 A CA 1.269 53.334 52.037 0.047 0.000 0.662 402 A CB -0.402 18.618 19.000 0.033 0.000 0.812 402 A HN 0.444 nan 8.150 nan 0.000 0.450 403 A N -0.403 122.507 122.820 0.149 0.000 1.872 403 A HA -0.150 4.170 4.320 0.000 0.000 0.214 403 A C 2.046 179.759 177.584 0.215 0.000 1.187 403 A CA 1.461 53.619 52.037 0.202 0.000 0.614 403 A CB -0.490 18.574 19.000 0.107 0.000 0.826 403 A HN 0.586 nan 8.150 nan 0.000 0.442 404 Q N -0.621 119.245 119.800 0.111 0.000 2.369 404 Q HA 0.092 4.432 4.340 0.000 0.000 0.206 404 Q C 2.100 178.130 176.000 0.051 0.000 0.963 404 Q CA 0.674 56.523 55.803 0.076 0.000 0.894 404 Q CB -0.261 28.495 28.738 0.030 0.000 0.965 404 Q HN 0.679 nan 8.270 nan 0.000 0.475 405 A N -0.112 122.716 122.820 0.014 0.000 2.067 405 A HA -0.115 4.205 4.320 0.000 0.000 0.219 405 A C 1.426 178.891 177.584 -0.198 0.000 1.158 405 A CA 0.947 52.911 52.037 -0.122 0.000 0.661 405 A CB -0.315 18.552 19.000 -0.222 0.000 0.801 405 A HN 0.291 nan 8.150 nan 0.000 0.452 406 F N -0.863 119.091 119.950 0.007 0.000 2.317 406 F HA 0.192 4.720 4.527 0.001 0.000 0.290 406 F C 0.947 176.758 175.800 0.018 0.000 1.075 406 F CA 0.846 58.853 58.000 0.011 0.000 1.380 406 F CB 0.349 39.360 39.000 0.019 0.000 1.093 406 F HN 0.219 nan 8.300 nan 0.000 0.524 407 N N -0.623 118.209 118.700 0.220 0.000 2.599 407 N HA 0.014 4.755 4.740 0.000 0.000 0.283 407 N C 0.398 175.986 175.510 0.130 0.000 1.160 407 N CA 0.365 53.510 53.050 0.158 0.000 0.869 407 N CB 1.335 39.927 38.487 0.176 0.000 1.448 407 N HN -0.005 nan 8.380 nan 0.000 0.535 408 S N 1.109 116.857 115.700 0.081 0.000 2.500 408 S HA -0.046 4.424 4.470 0.000 0.000 0.239 408 S C 1.655 176.266 174.600 0.018 0.000 0.989 408 S CA 1.259 59.483 58.200 0.041 0.000 0.951 408 S CB -0.211 63.000 63.200 0.019 0.000 0.759 408 S HN 0.544 nan 8.310 nan 0.000 0.523 409 G N 0.987 109.816 108.800 0.047 0.000 2.572 409 G HA2 0.244 4.204 3.960 0.000 0.000 0.216 409 G HA3 0.244 4.204 3.960 0.000 0.000 0.216 409 G C 0.474 175.177 174.900 -0.328 0.000 1.133 409 G CA -0.326 44.698 45.100 -0.125 0.000 0.791 409 G HN 0.507 nan 8.290 nan 0.000 0.538 410 L N 1.078 122.258 121.223 -0.072 0.000 2.525 410 L HA 0.172 4.512 4.340 0.000 0.000 0.278 410 L C 0.036 176.846 176.870 -0.099 0.000 1.218 410 L CA -0.076 54.735 54.840 -0.048 0.000 0.878 410 L CB 0.757 42.865 42.059 0.083 0.000 1.127 410 L HN 0.008 nan 8.230 nan 0.000 0.492 411 L N 3.083 124.231 121.223 -0.126 0.000 2.282 411 L HA 0.399 4.739 4.340 0.000 0.000 0.288 411 L C -0.717 176.144 176.870 -0.015 0.000 1.033 411 L CA -0.450 54.339 54.840 -0.085 0.000 0.807 411 L CB 1.479 43.443 42.059 -0.158 0.000 1.209 411 L HN 0.631 nan 8.230 nan 0.000 0.423 412 C N 3.506 122.824 119.300 0.031 0.000 2.369 412 C HA 0.710 5.170 4.460 0.000 0.000 0.322 412 C C 0.084 175.129 174.990 0.093 0.000 1.258 412 C CA -0.810 58.241 59.018 0.056 0.000 1.487 412 C CB 1.239 28.998 27.740 0.032 0.000 2.165 412 C HN 0.512 nan 8.230 nan 0.000 0.483 413 V N 2.833 122.826 119.914 0.131 0.000 2.531 413 V HA 0.710 4.830 4.120 0.000 0.000 0.301 413 V C 0.333 176.482 176.094 0.091 0.000 1.034 413 V CA -0.392 61.992 62.300 0.139 0.000 0.865 413 V CB 1.721 33.671 31.823 0.212 0.000 0.995 413 V HN 1.039 nan 8.190 nan 0.000 0.424 414 A N 3.474 126.329 122.820 0.057 0.000 2.362 414 A HA 0.570 4.890 4.320 0.000 0.000 0.276 414 A C 0.317 177.985 177.584 0.140 0.000 1.153 414 A CA -0.102 51.932 52.037 -0.006 0.000 0.813 414 A CB 0.104 18.904 19.000 -0.333 0.000 1.081 414 A HN 0.942 nan 8.150 nan 0.000 0.507 415 C N 1.305 120.675 119.300 0.116 0.000 2.496 415 C HA 0.897 5.357 4.460 0.000 0.000 0.148 415 C C 1.912 176.995 174.990 0.154 0.000 2.859 415 C CA 0.477 59.585 59.018 0.150 0.000 1.950 415 C CB -0.513 27.323 27.740 0.161 0.000 2.862 415 C HN 1.691 nan 8.230 nan 0.000 0.345 416 G N 1.137 110.014 108.800 0.127 0.000 2.582 416 G HA2 -0.341 3.620 3.960 0.000 0.000 0.300 416 G HA3 -0.341 3.620 3.960 0.000 0.000 0.300 416 G C 1.110 176.060 174.900 0.083 0.000 1.300 416 G CA 1.561 46.718 45.100 0.094 0.000 0.959 416 G HN 1.538 nan 8.290 nan 0.000 0.548 417 S N -1.366 114.381 115.700 0.080 0.000 2.423 417 S HA -0.095 4.375 4.470 0.000 0.000 0.231 417 S C 1.999 176.639 174.600 0.068 0.000 1.014 417 S CA 1.936 60.168 58.200 0.054 0.000 0.965 417 S CB -0.388 62.842 63.200 0.050 0.000 0.785 417 S HN 1.029 nan 8.310 nan 0.000 0.495 418 Y N 2.804 123.106 120.300 0.004 0.000 2.053 418 Y HA -0.199 4.351 4.550 0.000 0.000 0.277 418 Y C 2.787 178.686 175.900 -0.001 0.000 1.159 418 Y CA 2.242 60.345 58.100 0.006 0.000 1.125 418 Y CB -0.507 37.963 38.460 0.017 0.000 0.969 418 Y HN 0.240 nan 8.280 nan 0.000 0.492 419 R N 0.414 121.008 120.500 0.157 0.000 2.120 419 R HA -0.106 4.235 4.340 0.000 0.000 0.234 419 R C 1.953 178.212 176.300 -0.068 0.000 1.123 419 R CA 1.439 57.567 56.100 0.047 0.000 0.975 419 R CB -0.181 30.181 30.300 0.104 0.000 0.866 419 R HN 0.319 nan 8.270 nan 0.000 0.446 420 R N -0.614 119.845 120.500 -0.068 0.000 2.328 420 R HA 0.078 4.418 4.340 0.000 0.000 0.200 420 R C 0.642 176.863 176.300 -0.131 0.000 0.983 420 R CA 0.649 56.682 56.100 -0.111 0.000 1.062 420 R CB 0.360 30.595 30.300 -0.108 0.000 0.956 420 R HN 0.512 nan 8.270 nan 0.000 0.479 421 G N 1.730 110.431 108.800 -0.166 0.000 2.137 421 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 421 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 421 G C -0.154 174.661 174.900 -0.142 0.000 1.002 421 G CA -0.222 44.765 45.100 -0.188 0.000 0.702 421 G HN 0.079 nan 8.290 nan 0.000 0.515 422 K N 0.043 120.380 120.400 -0.106 0.000 2.295 422 K HA 0.600 4.920 4.320 0.000 0.000 0.270 422 K C 1.542 178.113 176.600 -0.047 0.000 1.011 422 K CA 0.243 56.498 56.287 -0.055 0.000 0.953 422 K CB 0.908 33.400 32.500 -0.013 0.000 0.956 422 K HN 0.456 nan 8.250 nan 0.000 0.477 423 A N 1.593 124.399 122.820 -0.023 0.000 2.016 423 A HA -0.050 4.270 4.320 0.000 0.000 0.217 423 A C 0.870 178.467 177.584 0.023 0.000 1.162 423 A CA 1.501 53.533 52.037 -0.007 0.000 0.662 423 A CB -0.220 18.778 19.000 -0.003 0.000 0.812 423 A HN 0.768 nan 8.150 nan 0.000 0.450 424 T N -4.066 110.507 114.554 0.031 0.000 2.906 424 T HA 0.578 4.928 4.350 0.000 0.000 0.295 424 T C -0.859 173.878 174.700 0.061 0.000 1.061 424 T CA -0.863 61.267 62.100 0.050 0.000 1.000 424 T CB 1.510 70.405 68.868 0.044 0.000 1.103 424 T HN 0.194 nan 8.240 nan 0.000 0.486 425 C N 1.472 120.816 119.300 0.074 0.000 2.498 425 C HA 0.794 5.254 4.460 0.000 0.000 0.316 425 C C 1.800 176.820 174.990 0.050 0.000 1.209 425 C CA -0.441 58.623 59.018 0.076 0.000 1.518 425 C CB 1.116 28.926 27.740 0.116 0.000 2.147 425 C HN 1.206 nan 8.230 nan 0.000 0.483 426 G N 0.906 109.729 108.800 0.038 0.000 2.551 426 G HA2 0.262 4.222 3.960 0.000 0.000 0.216 426 G HA3 0.262 4.222 3.960 0.000 0.000 0.216 426 G C -0.002 174.886 174.900 -0.019 0.000 1.137 426 G CA 0.892 46.003 45.100 0.018 0.000 0.798 426 G HN 0.889 nan 8.290 nan 0.000 0.536 427 D N -1.775 118.616 120.400 -0.015 0.000 2.671 427 D HA 0.376 5.016 4.640 0.000 0.000 0.273 427 D C -1.235 175.052 176.300 -0.022 0.000 1.264 427 D CA -0.723 53.243 54.000 -0.057 0.000 0.788 427 D CB 1.282 42.032 40.800 -0.083 0.000 1.324 427 D HN -0.060 nan 8.370 nan 0.000 0.424 428 V N 0.138 120.026 119.914 -0.043 0.000 2.555 428 V HA 0.589 4.710 4.120 0.000 0.000 0.302 428 V C -1.011 175.069 176.094 -0.023 0.000 1.038 428 V CA -0.622 61.658 62.300 -0.033 0.000 0.887 428 V CB 1.699 33.493 31.823 -0.049 0.000 0.991 428 V HN 0.547 nan 8.190 nan 0.000 0.434 429 D N 2.478 122.871 120.400 -0.013 0.000 2.549 429 D HA 0.511 5.151 4.640 0.000 0.000 0.251 429 D C -0.780 175.500 176.300 -0.033 0.000 1.153 429 D CA -0.084 53.903 54.000 -0.023 0.000 0.861 429 D CB 2.109 42.913 40.800 0.007 0.000 1.207 429 D HN 0.265 nan 8.370 nan 0.000 0.543 430 V N 3.357 123.251 119.914 -0.034 0.000 2.328 430 V HA 0.289 4.409 4.120 0.000 0.000 0.278 430 V C -0.300 175.770 176.094 -0.039 0.000 1.021 430 V CA -0.821 61.469 62.300 -0.016 0.000 0.838 430 V CB 1.243 33.076 31.823 0.016 0.000 0.999 430 V HN 0.358 nan 8.190 nan 0.000 0.447 431 L N 7.575 128.792 121.223 -0.009 0.000 2.292 431 L HA 0.621 4.961 4.340 0.000 0.000 0.284 431 L C -0.426 176.484 176.870 0.067 0.000 1.065 431 L CA 0.329 55.172 54.840 0.005 0.000 0.806 431 L CB 0.823 42.944 42.059 0.103 0.000 1.175 431 L HN 0.507 nan 8.230 nan 0.000 0.431 432 I N 4.716 125.294 120.570 0.013 0.000 2.436 432 I HA 0.488 4.658 4.170 0.000 0.000 0.289 432 I C -0.032 176.073 176.117 -0.019 0.000 1.010 432 I CA -0.318 60.984 61.300 0.003 0.000 1.098 432 I CB 1.988 39.976 38.000 -0.021 0.000 1.266 432 I HN 0.639 nan 8.210 nan 0.000 0.434 433 T N 3.523 118.038 114.554 -0.065 0.000 2.696 433 T HA 0.434 4.784 4.350 0.000 0.000 0.291 433 T C -1.759 172.932 174.700 -0.016 0.000 1.095 433 T CA -0.423 61.626 62.100 -0.084 0.000 1.026 433 T CB 1.778 70.518 68.868 -0.213 0.000 1.390 433 T HN 0.597 nan 8.240 nan 0.000 0.513 434 H N 0.673 119.723 119.070 -0.034 0.000 2.759 434 H HA 0.384 4.940 4.556 0.000 0.000 0.354 434 H C -2.334 172.846 175.328 -0.246 0.000 1.074 434 H CA -1.842 54.166 56.048 -0.067 0.000 1.226 434 H CB 2.623 32.397 29.762 0.020 0.000 1.648 434 H HN 0.307 nan 8.280 nan 0.000 0.529 435 P HA -0.120 nan 4.420 nan 0.000 0.217 435 P C 0.351 177.270 177.300 -0.635 0.000 1.150 435 P CA 0.906 63.310 63.100 -1.161 0.000 0.832 435 P CB 0.227 31.520 31.700 -0.677 0.000 0.787 436 D N -0.687 119.740 120.400 0.046 0.000 2.372 436 D HA -0.032 4.609 4.640 0.000 0.000 0.243 436 D C 1.762 178.062 176.300 -0.001 0.000 1.297 436 D CA 0.464 54.484 54.000 0.034 0.000 0.958 436 D CB -0.225 40.618 40.800 0.070 0.000 1.114 436 D HN 0.021 nan 8.370 nan 0.000 0.496 437 G N -0.126 108.672 108.800 -0.003 0.000 2.802 437 G HA2 -0.196 3.764 3.960 0.000 0.000 0.222 437 G HA3 -0.196 3.764 3.960 0.000 0.000 0.222 437 G C 1.088 176.051 174.900 0.105 0.000 1.248 437 G CA 2.897 48.019 45.100 0.037 0.000 0.787 437 G HN 1.108 nan 8.290 nan 0.000 0.643 438 R N -1.174 119.359 120.500 0.056 0.000 2.606 438 R HA 0.521 4.861 4.340 0.000 0.000 0.202 438 R C 0.693 176.888 176.300 -0.176 0.000 1.371 438 R CA 0.696 56.881 56.100 0.143 0.000 1.355 438 R CB -0.774 29.629 30.300 0.171 0.000 1.477 438 R HN 0.359 nan 8.270 nan 0.000 0.775 439 S N 1.099 116.645 115.700 -0.256 0.000 2.720 439 S HA -0.043 4.428 4.470 0.000 0.000 0.222 439 S C 1.658 176.149 174.600 -0.182 0.000 0.958 439 S CA 0.599 58.573 58.200 -0.376 0.000 0.943 439 S CB -0.456 62.273 63.200 -0.786 0.000 0.779 439 S HN 0.872 nan 8.310 nan 0.000 0.526 440 H N 0.596 119.636 119.070 -0.049 0.000 2.482 440 H HA 0.184 4.740 4.556 0.000 0.000 0.286 440 H C 1.108 176.425 175.328 -0.018 0.000 1.017 440 H CA 0.470 56.518 56.048 0.000 0.000 1.322 440 H CB -0.660 29.115 29.762 0.021 0.000 1.426 440 H HN 0.350 nan 8.280 nan 0.000 0.546 441 R N 1.214 121.307 120.500 -0.678 0.000 2.537 441 R HA 0.379 4.720 4.340 0.000 0.000 0.280 441 R C 1.539 177.744 176.300 -0.160 0.000 1.058 441 R CA 0.711 56.598 56.100 -0.355 0.000 1.057 441 R CB -1.085 28.980 30.300 -0.392 0.000 0.973 441 R HN 0.747 nan 8.270 nan 0.000 0.438 442 G N 0.783 109.543 108.800 -0.066 0.000 2.284 442 G HA2 -0.266 3.694 3.960 0.000 0.000 0.230 442 G HA3 -0.266 3.694 3.960 0.000 0.000 0.230 442 G C 0.976 175.843 174.900 -0.055 0.000 1.021 442 G CA 1.114 46.186 45.100 -0.048 0.000 0.619 442 G HN 1.574 nan 8.290 nan 0.000 0.510 443 I N -1.286 119.245 120.570 -0.064 0.000 3.603 443 I HA 0.465 4.636 4.170 0.000 0.000 0.297 443 I C 1.994 178.019 176.117 -0.153 0.000 1.269 443 I CA 0.245 61.437 61.300 -0.181 0.000 1.361 443 I CB -0.766 37.130 38.000 -0.173 0.000 1.063 443 I HN 0.237 nan 8.210 nan 0.000 0.448 444 F N 1.599 121.443 119.950 -0.176 0.000 2.025 444 F HA -0.354 4.173 4.527 -0.000 0.000 0.297 444 F C 2.849 178.539 175.800 -0.184 0.000 1.132 444 F CA 1.804 59.718 58.000 -0.142 0.000 1.191 444 F CB -0.080 38.888 39.000 -0.054 0.000 0.963 444 F HN 0.212 nan 8.300 nan 0.000 0.481 445 S N 0.064 115.670 115.700 -0.157 0.000 2.387 445 S HA -0.249 4.221 4.470 0.000 0.000 0.230 445 S C 1.976 176.421 174.600 -0.257 0.000 1.035 445 S CA 1.605 59.647 58.200 -0.264 0.000 1.014 445 S CB -0.392 62.722 63.200 -0.144 0.000 0.836 445 S HN 0.402 nan 8.310 nan 0.000 0.466 446 R N -0.200 120.122 120.500 -0.296 0.000 2.073 446 R HA 0.039 4.379 4.340 0.000 0.000 0.229 446 R C 2.354 178.402 176.300 -0.420 0.000 1.120 446 R CA 1.271 57.154 56.100 -0.361 0.000 0.967 446 R CB -0.549 29.439 30.300 -0.520 0.000 0.862 446 R HN 0.411 nan 8.270 nan 0.000 0.436 447 L N 1.419 122.306 121.223 -0.561 0.000 1.990 447 L HA -0.192 4.148 4.340 0.000 0.000 0.213 447 L C 1.900 178.700 176.870 -0.117 0.000 1.072 447 L CA 1.783 56.481 54.840 -0.238 0.000 0.755 447 L CB -0.496 41.492 42.059 -0.117 0.000 0.889 447 L HN 0.126 nan 8.230 nan 0.000 0.432 448 L N -0.640 120.436 121.223 -0.246 0.000 2.012 448 L HA -0.222 4.119 4.340 0.000 0.000 0.210 448 L C 2.330 179.096 176.870 -0.173 0.000 1.073 448 L CA 1.456 56.110 54.840 -0.311 0.000 0.748 448 L CB -1.071 40.655 42.059 -0.555 0.000 0.891 448 L HN 0.298 nan 8.230 nan 0.000 0.431 449 D N -0.583 119.739 120.400 -0.130 0.000 2.144 449 D HA -0.181 4.460 4.640 0.000 0.000 0.199 449 D C 2.371 178.679 176.300 0.014 0.000 0.984 449 D CA 1.560 55.530 54.000 -0.050 0.000 0.834 449 D CB -0.121 40.660 40.800 -0.031 0.000 0.955 449 D HN 0.175 nan 8.370 nan 0.000 0.465 450 S N 0.035 115.776 115.700 0.068 0.000 2.353 450 S HA -0.105 4.365 4.470 0.000 0.000 0.222 450 S C 2.135 176.781 174.600 0.077 0.000 1.035 450 S CA 0.742 59.011 58.200 0.116 0.000 1.025 450 S CB -0.344 63.007 63.200 0.253 0.000 0.902 450 S HN 0.191 nan 8.310 nan 0.000 0.440 451 L N 0.714 121.979 121.223 0.069 0.000 2.131 451 L HA -0.074 4.267 4.340 0.000 0.000 0.210 451 L C 2.944 179.887 176.870 0.122 0.000 1.092 451 L CA 1.386 56.293 54.840 0.112 0.000 0.759 451 L CB -0.460 41.685 42.059 0.144 0.000 0.903 451 L HN 0.344 nan 8.230 nan 0.000 0.435 452 R N 0.299 120.829 120.500 0.049 0.000 2.057 452 R HA -0.179 4.161 4.340 0.000 0.000 0.229 452 R C 2.499 178.830 176.300 0.051 0.000 1.136 452 R CA 1.638 57.761 56.100 0.039 0.000 0.952 452 R CB -0.143 30.155 30.300 -0.004 0.000 0.848 452 R HN 0.510 nan 8.270 nan 0.000 0.430 453 Q N 0.035 119.860 119.800 0.041 0.000 2.170 453 Q HA -0.207 4.133 4.340 0.000 0.000 0.203 453 Q C 1.700 177.728 176.000 0.047 0.000 0.976 453 Q CA 1.676 57.502 55.803 0.038 0.000 0.858 453 Q CB -0.330 28.427 28.738 0.031 0.000 0.907 453 Q HN 0.424 nan 8.270 nan 0.000 0.433 454 E N 0.661 120.897 120.200 0.059 0.000 2.209 454 E HA -0.146 4.204 4.350 0.000 0.000 0.196 454 E C 0.843 177.493 176.600 0.084 0.000 0.993 454 E CA 1.107 57.544 56.400 0.061 0.000 0.819 454 E CB -0.138 29.598 29.700 0.060 0.000 0.745 454 E HN 0.676 nan 8.360 nan 0.000 0.477 455 G N -0.423 108.439 108.800 0.103 0.000 2.253 455 G HA2 -0.299 3.661 3.960 0.000 0.000 0.209 455 G HA3 -0.299 3.661 3.960 0.000 0.000 0.209 455 G C 0.573 175.559 174.900 0.143 0.000 0.997 455 G CA 0.201 45.363 45.100 0.104 0.000 0.640 455 G HN 0.370 nan 8.290 nan 0.000 0.496 456 F N 1.526 121.482 119.950 0.011 0.000 2.084 456 F HA 0.385 4.913 4.527 0.000 0.000 0.296 456 F C 1.378 177.194 175.800 0.027 0.000 1.111 456 F CA 1.018 59.024 58.000 0.009 0.000 1.224 456 F CB -0.083 38.918 39.000 0.002 0.000 0.991 456 F HN 0.102 nan 8.300 nan 0.000 0.471 457 L N 1.296 122.524 121.223 0.009 0.000 2.313 457 L HA 0.154 4.494 4.340 0.000 0.000 0.282 457 L C 1.394 178.269 176.870 0.008 0.000 1.092 457 L CA 0.273 55.085 54.840 -0.047 0.000 0.831 457 L CB 1.082 43.154 42.059 0.022 0.000 1.159 457 L HN 0.231 nan 8.230 nan 0.000 0.442 458 T N -2.205 112.358 114.554 0.015 0.000 3.034 458 T HA 0.172 4.522 4.350 0.000 0.000 0.248 458 T C 0.433 175.181 174.700 0.081 0.000 1.040 458 T CA -0.000 62.145 62.100 0.076 0.000 1.107 458 T CB 0.551 69.517 68.868 0.163 0.000 0.932 458 T HN 0.452 nan 8.240 nan 0.000 0.474 459 D N 1.127 121.573 120.400 0.076 0.000 2.753 459 D HA 0.361 5.001 4.640 0.000 0.000 0.224 459 D C -1.613 174.725 176.300 0.064 0.000 1.213 459 D CA -0.446 53.598 54.000 0.073 0.000 0.833 459 D CB 2.526 43.384 40.800 0.098 0.000 1.607 459 D HN 0.176 nan 8.370 nan 0.000 0.463 460 D N 1.721 122.154 120.400 0.056 0.000 2.168 460 D HA 0.312 4.952 4.640 0.000 0.000 0.246 460 D C 0.897 177.151 176.300 -0.076 0.000 1.050 460 D CA -0.380 53.642 54.000 0.038 0.000 0.857 460 D CB 2.840 43.717 40.800 0.130 0.000 1.169 460 D HN 0.232 nan 8.370 nan 0.000 0.453 461 L N 0.638 121.720 121.223 -0.236 0.000 2.526 461 L HA 0.210 4.550 4.340 0.000 0.000 0.210 461 L C 0.144 176.956 176.870 -0.095 0.000 1.048 461 L CA 0.365 55.064 54.840 -0.236 0.000 0.852 461 L CB 0.658 42.342 42.059 -0.626 0.000 1.128 461 L HN 0.116 nan 8.230 nan 0.000 0.482 462 V N -0.057 119.762 119.914 -0.158 0.000 2.711 462 V HA 0.215 4.335 4.120 0.000 0.000 0.304 462 V C -0.963 175.120 176.094 -0.018 0.000 1.097 462 V CA -0.754 61.534 62.300 -0.019 0.000 0.906 462 V CB 1.920 33.777 31.823 0.057 0.000 1.015 462 V HN -0.109 nan 8.190 nan 0.000 0.427 463 K N 2.856 123.300 120.400 0.073 0.000 2.419 463 K HA 0.661 4.981 4.320 0.000 0.000 0.244 463 K C 0.446 177.126 176.600 0.133 0.000 1.045 463 K CA -0.106 56.262 56.287 0.134 0.000 1.004 463 K CB 1.501 34.062 32.500 0.102 0.000 1.376 463 K HN 1.067 nan 8.250 nan 0.000 0.460 471 T N -1.484 113.241 114.554 0.285 0.000 3.087 471 T HA 0.357 4.707 4.350 0.000 0.000 0.283 471 T C 0.399 175.104 174.700 0.009 0.000 0.956 471 T CA -0.192 61.958 62.100 0.083 0.000 0.894 471 T CB 1.139 70.028 68.868 0.036 0.000 1.160 471 T HN -0.155 nan 8.240 nan 0.000 0.532 472 K N 0.673 121.251 120.400 0.298 0.000 2.471 472 K HA 0.467 4.787 4.320 0.000 0.000 0.252 472 K C -2.175 174.690 176.600 0.442 0.000 0.938 472 K CA -0.869 55.579 56.287 0.268 0.000 0.796 472 K CB 2.221 34.830 32.500 0.181 0.000 1.161 472 K HN 0.286 nan 8.250 nan 0.000 0.425 473 Y N 5.025 125.532 120.300 0.345 0.000 2.341 473 Y HA 0.418 4.968 4.550 0.001 0.000 0.338 473 Y C -1.716 174.240 175.900 0.092 0.000 0.965 473 Y CA -1.036 57.189 58.100 0.209 0.000 1.108 473 Y CB 0.906 39.484 38.460 0.196 0.000 1.180 473 Y HN 0.393 nan 8.280 nan 0.000 0.458 474 L N 6.813 127.667 121.223 -0.616 0.000 2.305 474 L HA 0.852 5.192 4.340 0.000 0.000 0.284 474 L C 0.283 176.519 176.870 -1.056 0.000 1.013 474 L CA -0.392 54.072 54.840 -0.628 0.000 0.819 474 L CB 1.126 43.017 42.059 -0.281 0.000 1.227 474 L HN 0.907 nan 8.230 nan 0.000 0.417 475 G N 2.010 110.275 108.800 -0.893 0.000 2.846 475 G HA2 0.710 4.670 3.960 0.000 0.000 0.299 475 G HA3 0.710 4.670 3.960 0.000 0.000 0.299 475 G C -1.791 172.933 174.900 -0.294 0.000 1.242 475 G CA -0.433 44.318 45.100 -0.580 0.000 0.800 475 G HN 0.205 nan 8.290 nan 0.000 0.538 476 V N 0.115 119.968 119.914 -0.102 0.000 2.686 476 V HA 0.556 4.676 4.120 0.000 0.000 0.306 476 V C 0.070 176.094 176.094 -0.116 0.000 1.065 476 V CA -0.717 61.532 62.300 -0.085 0.000 0.894 476 V CB 0.866 32.702 31.823 0.021 0.000 1.004 476 V HN 1.316 nan 8.190 nan 0.000 0.424 477 C N 3.820 122.976 119.300 -0.240 0.000 2.771 477 C HA 1.004 5.464 4.460 0.000 0.000 0.333 477 C C -0.485 174.253 174.990 -0.420 0.000 1.267 477 C CA -0.910 57.781 59.018 -0.546 0.000 1.721 477 C CB 1.949 29.026 27.740 -1.105 0.000 2.222 477 C HN 1.070 nan 8.230 nan 0.000 0.485 478 R N 1.396 121.588 120.500 -0.514 0.000 2.515 478 R HA 0.585 4.925 4.340 0.000 0.000 0.278 478 R C -1.427 174.812 176.300 -0.102 0.000 1.107 478 R CA -0.606 55.313 56.100 -0.302 0.000 0.945 478 R CB 1.163 31.227 30.300 -0.393 0.000 1.219 478 R HN 0.962 nan 8.270 nan 0.000 0.434 479 L N 4.358 125.600 121.223 0.031 0.000 2.476 479 L HA 0.342 4.683 4.340 0.000 0.000 0.264 479 L C -1.785 175.139 176.870 0.091 0.000 1.224 479 L CA -1.780 53.167 54.840 0.179 0.000 0.821 479 L CB 0.461 42.600 42.059 0.133 0.000 1.101 479 L HN 0.505 nan 8.230 nan 0.000 0.488 480 P HA 0.306 nan 4.420 nan 0.000 0.271 480 P C -0.317 176.999 177.300 0.026 0.000 1.218 480 P CA 0.131 63.264 63.100 0.054 0.000 0.780 480 P CB 0.854 32.582 31.700 0.046 0.000 0.901 481 G N 1.964 110.773 108.800 0.015 0.000 2.570 481 G HA2 0.007 3.967 3.960 0.000 0.000 0.686 481 G HA3 0.007 3.967 3.960 0.000 0.000 0.686 481 G C -3.071 171.829 174.900 -0.000 0.000 1.257 481 G CA -1.082 44.023 45.100 0.008 0.000 0.846 481 G HN 0.516 nan 8.290 nan 0.000 0.627 482 P HA 0.396 nan 4.420 nan 0.000 0.268 482 P C 1.113 178.414 177.300 0.001 0.000 1.204 482 P CA 1.634 64.736 63.100 0.003 0.000 0.768 482 P CB 0.797 32.501 31.700 0.007 0.000 0.842 483 G N 2.030 110.830 108.800 -0.001 0.000 2.148 483 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 483 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 483 G C 0.288 175.184 174.900 -0.008 0.000 0.981 483 G CA -0.330 44.771 45.100 0.002 0.000 0.670 483 G HN 0.564 nan 8.290 nan 0.000 0.528 484 R N 0.295 120.777 120.500 -0.031 0.000 2.441 484 R HA 0.478 4.819 4.340 0.000 0.000 0.284 484 R C 0.999 177.242 176.300 -0.094 0.000 1.070 484 R CA -0.286 55.782 56.100 -0.053 0.000 1.047 484 R CB 0.512 30.771 30.300 -0.069 0.000 1.016 484 R HN 0.481 nan 8.270 nan 0.000 0.477 485 R N 1.145 121.605 120.500 -0.067 0.000 2.532 485 R HA 0.261 4.601 4.340 0.000 0.000 0.272 485 R C -0.319 175.900 176.300 -0.135 0.000 1.032 485 R CA -0.768 55.302 56.100 -0.049 0.000 1.089 485 R CB 0.635 30.958 30.300 0.038 0.000 1.098 485 R HN 0.509 nan 8.270 nan 0.000 0.526 486 H N 1.251 120.302 119.070 -0.031 0.000 2.722 486 H HA 0.193 4.749 4.556 0.000 0.000 0.328 486 H C -0.102 175.270 175.328 0.073 0.000 1.067 486 H CA 0.222 56.209 56.048 -0.103 0.000 1.447 486 H CB 0.591 30.084 29.762 -0.448 0.000 1.469 486 H HN 0.027 nan 8.280 nan 0.000 0.544 487 R N 2.207 122.761 120.500 0.090 0.000 2.670 487 R HA 0.359 4.699 4.340 0.000 0.000 0.289 487 R C -0.336 175.850 176.300 -0.190 0.000 0.965 487 R CA -1.296 54.804 56.100 -0.000 0.000 0.899 487 R CB 1.902 32.173 30.300 -0.049 0.000 1.173 487 R HN 0.547 nan 8.270 nan 0.000 0.456 488 R N 1.630 121.851 120.500 -0.464 0.000 2.389 488 R HA 0.309 4.650 4.340 0.000 0.000 0.295 488 R C -0.882 175.230 176.300 -0.314 0.000 1.075 488 R CA -0.171 55.547 56.100 -0.637 0.000 1.005 488 R CB 0.157 29.936 30.300 -0.868 0.000 0.987 488 R HN 0.480 nan 8.270 nan 0.000 0.452 489 L N 3.358 124.426 121.223 -0.259 0.000 2.455 489 L HA 0.552 4.892 4.340 0.000 0.000 0.264 489 L C -1.842 174.984 176.870 -0.073 0.000 0.968 489 L CA -0.433 54.343 54.840 -0.108 0.000 0.827 489 L CB 2.460 44.497 42.059 -0.038 0.000 1.317 489 L HN 0.675 nan 8.230 nan 0.000 0.407 490 D N 5.072 125.467 120.400 -0.009 0.000 2.646 490 D HA 0.627 5.267 4.640 0.000 0.000 0.245 490 D C -0.834 175.520 176.300 0.092 0.000 1.099 490 D CA 0.251 54.262 54.000 0.018 0.000 0.849 490 D CB 2.490 43.274 40.800 -0.027 0.000 1.448 490 D HN 0.485 nan 8.370 nan 0.000 0.489 491 I N 2.103 122.805 120.570 0.219 0.000 2.466 491 I HA 0.430 4.600 4.170 0.000 0.000 0.289 491 I C -0.695 175.457 176.117 0.058 0.000 1.026 491 I CA -0.824 60.580 61.300 0.173 0.000 1.078 491 I CB 1.612 39.807 38.000 0.326 0.000 1.249 491 I HN 0.099 nan 8.210 nan 0.000 0.429 492 I N 6.577 127.046 120.570 -0.167 0.000 2.465 492 I HA 0.445 4.616 4.170 0.000 0.000 0.291 492 I C -0.454 175.475 176.117 -0.313 0.000 1.014 492 I CA -0.742 60.384 61.300 -0.290 0.000 1.093 492 I CB 2.036 39.741 38.000 -0.490 0.000 1.267 492 I HN 0.119 nan 8.210 nan 0.000 0.431 493 V N 6.232 125.890 119.914 -0.427 0.000 2.417 493 V HA 0.697 4.818 4.120 0.000 0.000 0.291 493 V C -0.294 175.716 176.094 -0.140 0.000 1.024 493 V CA -0.736 61.376 62.300 -0.313 0.000 0.861 493 V CB 1.705 33.247 31.823 -0.470 0.000 0.985 493 V HN 0.559 nan 8.190 nan 0.000 0.436 494 V N 3.521 123.373 119.914 -0.103 0.000 2.789 494 V HA 0.747 4.868 4.120 0.000 0.000 0.311 494 V C -2.685 173.194 176.094 -0.359 0.000 1.073 494 V CA -2.627 59.619 62.300 -0.089 0.000 0.921 494 V CB 2.122 33.982 31.823 0.061 0.000 1.009 494 V HN 0.632 nan 8.190 nan 0.000 0.426 495 P HA -0.004 nan 4.420 nan 0.000 0.268 495 P C -0.047 177.160 177.300 -0.155 0.000 1.208 495 P CA 0.338 63.084 63.100 -0.590 0.000 0.777 495 P CB 0.590 32.217 31.700 -0.121 0.000 0.875 496 Y N 2.024 122.219 120.300 -0.175 0.000 2.274 496 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 496 Y C 2.757 178.687 175.900 0.050 0.000 1.145 496 Y CA 2.330 60.395 58.100 -0.059 0.000 1.203 496 Y CB -0.693 37.752 38.460 -0.026 0.000 0.984 496 Y HN 0.360 nan 8.280 nan 0.000 0.533 497 S N -0.207 115.552 115.700 0.098 0.000 2.440 497 S HA -0.204 4.266 4.470 0.000 0.000 0.238 497 S C 1.532 176.145 174.600 0.022 0.000 1.010 497 S CA 1.809 60.040 58.200 0.051 0.000 0.972 497 S CB -0.332 62.913 63.200 0.075 0.000 0.774 497 S HN 0.699 nan 8.310 nan 0.000 0.501 498 E N -0.800 119.425 120.200 0.043 0.000 2.481 498 E HA 0.147 4.497 4.350 0.000 0.000 0.198 498 E C 1.030 177.690 176.600 0.100 0.000 1.027 498 E CA -0.275 56.169 56.400 0.074 0.000 0.900 498 E CB -0.073 29.701 29.700 0.123 0.000 0.993 498 E HN 0.519 nan 8.360 nan 0.000 0.482 499 F N 2.411 122.278 119.950 -0.138 0.000 2.115 499 F HA -0.305 4.222 4.527 0.000 0.000 0.300 499 F C 2.134 177.898 175.800 -0.061 0.000 1.092 499 F CA 1.688 59.605 58.000 -0.137 0.000 1.245 499 F CB -0.510 38.292 39.000 -0.330 0.000 0.995 499 F HN 0.028 nan 8.300 nan 0.000 0.481 500 A N -0.834 121.923 122.820 -0.106 0.000 1.855 500 A HA -0.202 4.118 4.320 0.000 0.000 0.215 500 A C 2.465 179.997 177.584 -0.087 0.000 1.191 500 A CA 1.729 53.672 52.037 -0.157 0.000 0.613 500 A CB -1.586 17.378 19.000 -0.060 0.000 0.829 500 A HN 0.515 nan 8.150 nan 0.000 0.442 501 C N -0.822 118.458 119.300 -0.035 0.000 2.413 501 C HA 0.028 4.488 4.460 0.000 0.000 0.277 501 C C 3.304 178.289 174.990 -0.008 0.000 1.265 501 C CA 0.800 59.804 59.018 -0.024 0.000 1.752 501 C CB -1.432 26.291 27.740 -0.029 0.000 1.998 501 C HN 0.689 nan 8.230 nan 0.000 0.489 502 A N -0.025 122.810 122.820 0.026 0.000 1.873 502 A HA -0.105 4.216 4.320 0.000 0.000 0.215 502 A C 2.017 179.738 177.584 0.227 0.000 1.186 502 A CA 1.375 53.511 52.037 0.165 0.000 0.616 502 A CB -0.655 18.508 19.000 0.271 0.000 0.823 502 A HN 0.433 nan 8.150 nan 0.000 0.442 503 L N -0.892 120.340 121.223 0.014 0.000 2.042 503 L HA -0.148 4.192 4.340 0.000 0.000 0.210 503 L C 2.307 179.206 176.870 0.048 0.000 1.076 503 L CA 1.734 56.541 54.840 -0.055 0.000 0.749 503 L CB -0.820 41.026 42.059 -0.355 0.000 0.893 503 L HN 0.399 nan 8.230 nan 0.000 0.432 504 L N -1.759 119.494 121.223 0.050 0.000 1.988 504 L HA -0.237 4.103 4.340 0.000 0.000 0.207 504 L C 2.375 179.310 176.870 0.109 0.000 1.071 504 L CA 1.834 56.736 54.840 0.103 0.000 0.744 504 L CB -1.183 40.930 42.059 0.090 0.000 0.893 504 L HN 0.387 nan 8.230 nan 0.000 0.433 505 Y N -0.587 119.657 120.300 -0.093 0.000 2.081 505 Y HA -0.340 4.210 4.550 -0.000 0.000 0.280 505 Y C 2.226 177.988 175.900 -0.231 0.000 1.163 505 Y CA 2.270 60.226 58.100 -0.240 0.000 1.135 505 Y CB -0.540 37.614 38.460 -0.509 0.000 0.970 505 Y HN 0.219 nan 8.280 nan 0.000 0.498 506 F N -1.019 118.997 119.950 0.110 0.000 2.558 506 F HA -0.077 4.450 4.527 0.000 0.000 0.298 506 F C 2.413 178.202 175.800 -0.017 0.000 1.119 506 F CA 1.443 59.461 58.000 0.029 0.000 1.451 506 F CB -0.870 38.200 39.000 0.115 0.000 1.091 506 F HN -0.053 nan 8.300 nan 0.000 0.563 507 T N -0.672 113.961 114.554 0.131 0.000 2.904 507 T HA 0.171 4.521 4.350 0.000 0.000 0.267 507 T C 1.639 176.340 174.700 0.003 0.000 1.059 507 T CA 0.969 63.107 62.100 0.063 0.000 1.137 507 T CB -0.788 68.100 68.868 0.033 0.000 0.879 507 T HN 0.484 nan 8.240 nan 0.000 0.467 508 G N 1.519 110.308 108.800 -0.019 0.000 2.582 508 G HA2 -0.311 3.649 3.960 0.000 0.000 0.288 508 G HA3 -0.311 3.649 3.960 0.000 0.000 0.288 508 G C 0.457 175.376 174.900 0.031 0.000 1.247 508 G CA 0.259 45.359 45.100 -0.000 0.000 0.972 508 G HN 1.038 nan 8.290 nan 0.000 0.557 509 S N 0.251 115.982 115.700 0.051 0.000 2.606 509 S HA 0.583 5.053 4.470 0.000 0.000 0.257 509 S C 1.972 176.607 174.600 0.060 0.000 1.327 509 S CA 0.846 59.083 58.200 0.061 0.000 0.984 509 S CB 1.110 64.381 63.200 0.118 0.000 0.941 509 S HN 2.319 nan 8.310 nan 0.000 0.576 510 A N 0.822 123.598 122.820 -0.073 0.000 1.917 510 A HA -0.172 4.148 4.320 0.000 0.000 0.219 510 A C 2.156 179.698 177.584 -0.070 0.000 1.182 510 A CA 1.899 53.843 52.037 -0.155 0.000 0.633 510 A CB -1.561 17.291 19.000 -0.247 0.000 0.819 510 A HN 0.962 nan 8.150 nan 0.000 0.448 511 H N -1.953 117.187 119.070 0.117 0.000 2.353 511 H HA -0.128 4.427 4.556 -0.000 0.000 0.300 511 H C 1.982 177.421 175.328 0.184 0.000 1.090 511 H CA 1.619 57.759 56.048 0.154 0.000 1.327 511 H CB -0.789 29.107 29.762 0.224 0.000 1.383 511 H HN 0.646 nan 8.280 nan 0.000 0.508 512 F N 2.387 122.457 119.950 0.200 0.000 2.069 512 F HA -0.253 4.275 4.527 0.001 0.000 0.298 512 F C 2.115 177.938 175.800 0.038 0.000 1.113 512 F CA 1.293 59.360 58.000 0.112 0.000 1.214 512 F CB -0.164 38.872 39.000 0.059 0.000 0.978 512 F HN -0.013 nan 8.300 nan 0.000 0.474 513 N N 0.698 119.394 118.700 -0.007 0.000 2.060 513 N HA -0.260 4.480 4.740 0.000 0.000 0.195 513 N C 2.006 177.424 175.510 -0.152 0.000 1.028 513 N CA 1.711 54.672 53.050 -0.148 0.000 0.861 513 N CB -0.686 37.724 38.487 -0.127 0.000 1.029 513 N HN 0.364 nan 8.380 nan 0.000 0.428 514 R N 0.539 121.006 120.500 -0.055 0.000 2.083 514 R HA -0.025 4.315 4.340 0.000 0.000 0.237 514 R C 2.034 178.301 176.300 -0.056 0.000 1.137 514 R CA 1.688 57.780 56.100 -0.013 0.000 0.951 514 R CB -0.175 30.165 30.300 0.067 0.000 0.851 514 R HN 0.123 nan 8.270 nan 0.000 0.434 515 S N 0.160 115.815 115.700 -0.075 0.000 2.399 515 S HA -0.096 4.374 4.470 0.000 0.000 0.231 515 S C 1.823 176.305 174.600 -0.197 0.000 1.022 515 S CA 1.091 59.234 58.200 -0.096 0.000 0.983 515 S CB -0.032 63.141 63.200 -0.045 0.000 0.803 515 S HN 0.297 nan 8.310 nan 0.000 0.480 516 M N 0.986 120.372 119.600 -0.357 0.000 2.200 516 M HA 0.046 4.526 4.480 0.000 0.000 0.265 516 M C 2.100 178.270 176.300 -0.217 0.000 1.066 516 M CA 1.187 56.256 55.300 -0.385 0.000 1.127 516 M CB -0.954 31.281 32.600 -0.608 0.000 1.379 516 M HN 0.259 nan 8.290 nan 0.000 0.420 517 R N 0.040 120.447 120.500 -0.156 0.000 2.073 517 R HA -0.067 4.273 4.340 0.000 0.000 0.234 517 R C 2.311 178.566 176.300 -0.076 0.000 1.134 517 R CA 1.568 57.613 56.100 -0.092 0.000 0.952 517 R CB -0.533 29.737 30.300 -0.049 0.000 0.850 517 R HN 0.363 nan 8.270 nan 0.000 0.433 518 A N 1.255 124.033 122.820 -0.070 0.000 1.933 518 A HA -0.164 4.156 4.320 0.000 0.000 0.218 518 A C 2.111 179.661 177.584 -0.057 0.000 1.175 518 A CA 1.079 53.083 52.037 -0.055 0.000 0.628 518 A CB -0.459 18.515 19.000 -0.043 0.000 0.814 518 A HN 0.249 nan 8.150 nan 0.000 0.444 519 L N -0.227 120.952 121.223 -0.072 0.000 1.994 519 L HA -0.070 4.270 4.340 0.000 0.000 0.208 519 L C 2.747 179.582 176.870 -0.059 0.000 1.071 519 L CA 2.258 57.061 54.840 -0.062 0.000 0.745 519 L CB -0.755 41.260 42.059 -0.074 0.000 0.892 519 L HN 0.345 nan 8.230 nan 0.000 0.431 520 A N -0.430 122.343 122.820 -0.077 0.000 1.927 520 A HA -0.360 3.960 4.320 0.000 0.000 0.220 520 A C 2.461 180.017 177.584 -0.047 0.000 1.185 520 A CA 2.424 54.422 52.037 -0.065 0.000 0.639 520 A CB -0.823 18.131 19.000 -0.078 0.000 0.820 520 A HN 0.557 nan 8.150 nan 0.000 0.451 521 K N -0.616 119.756 120.400 -0.047 0.000 2.063 521 K HA -0.181 4.139 4.320 0.000 0.000 0.208 521 K C 2.150 178.731 176.600 -0.033 0.000 1.048 521 K CA 2.081 58.345 56.287 -0.038 0.000 0.928 521 K CB -0.392 32.084 32.500 -0.040 0.000 0.713 521 K HN 0.672 nan 8.250 nan 0.000 0.442 522 T N -0.901 113.634 114.554 -0.033 0.000 2.881 522 T HA -0.063 4.287 4.350 0.000 0.000 0.270 522 T C 1.197 175.885 174.700 -0.021 0.000 1.068 522 T CA 0.906 62.991 62.100 -0.026 0.000 1.131 522 T CB -0.049 68.805 68.868 -0.023 0.000 0.871 522 T HN 0.141 nan 8.240 nan 0.000 0.479 523 K N 1.083 121.470 120.400 -0.022 0.000 2.500 523 K HA 0.335 4.655 4.320 0.000 0.000 0.206 523 K C 1.465 178.055 176.600 -0.017 0.000 1.034 523 K CA 0.382 56.659 56.287 -0.017 0.000 1.179 523 K CB 0.101 32.591 32.500 -0.016 0.000 0.884 523 K HN 0.553 nan 8.250 nan 0.000 0.493 524 G N 1.698 110.486 108.800 -0.019 0.000 2.175 524 G HA2 -0.314 3.647 3.960 0.000 0.000 0.265 524 G HA3 -0.314 3.647 3.960 0.000 0.000 0.265 524 G C 0.159 175.048 174.900 -0.019 0.000 0.979 524 G CA 0.646 45.736 45.100 -0.017 0.000 0.663 524 G HN 0.295 nan 8.290 nan 0.000 0.533 525 M N 0.242 119.828 119.600 -0.024 0.000 2.762 525 M HA 0.630 5.110 4.480 0.000 0.000 0.306 525 M C 0.469 176.751 176.300 -0.032 0.000 1.223 525 M CA -0.367 54.918 55.300 -0.026 0.000 0.896 525 M CB 2.289 34.872 32.600 -0.028 0.000 1.684 525 M HN 0.481 nan 8.290 nan 0.000 0.491 526 S N 1.226 116.907 115.700 -0.031 0.000 2.542 526 S HA 0.826 5.296 4.470 0.000 0.000 0.293 526 S C -1.405 173.171 174.600 -0.041 0.000 1.089 526 S CA -0.876 57.304 58.200 -0.034 0.000 0.961 526 S CB 1.912 65.097 63.200 -0.025 0.000 1.062 526 S HN 0.617 nan 8.310 nan 0.000 0.483 527 L N 2.827 124.019 121.223 -0.052 0.000 2.376 527 L HA 0.810 5.150 4.340 0.000 0.000 0.275 527 L C -0.263 176.568 176.870 -0.065 0.000 0.987 527 L CA 0.202 55.004 54.840 -0.064 0.000 0.828 527 L CB 1.808 43.812 42.059 -0.092 0.000 1.249 527 L HN 1.110 nan 8.230 nan 0.000 0.409 528 S N 2.170 117.819 115.700 -0.086 0.000 2.810 528 S HA 0.455 4.925 4.470 0.000 0.000 0.315 528 S C 0.605 175.027 174.600 -0.297 0.000 1.138 528 S CA -0.044 58.052 58.200 -0.174 0.000 0.889 528 S CB 1.081 64.210 63.200 -0.117 0.000 1.236 528 S HN 0.741 nan 8.310 nan 0.000 0.548 529 E N -0.178 119.624 120.200 -0.663 0.000 2.409 529 E HA -0.164 4.186 4.350 0.000 0.000 0.198 529 E C 0.766 177.102 176.600 -0.439 0.000 1.024 529 E CA 0.989 56.931 56.400 -0.764 0.000 0.861 529 E CB -0.408 28.496 29.700 -1.326 0.000 0.788 529 E HN 0.719 nan 8.360 nan 0.000 0.521 530 H N 0.693 119.668 119.070 -0.158 0.000 2.506 530 H HA 0.476 5.032 4.556 -0.000 0.000 0.289 530 H C 0.665 175.963 175.328 -0.050 0.000 1.009 530 H CA 0.999 57.002 56.048 -0.074 0.000 1.303 530 H CB 1.074 30.797 29.762 -0.064 0.000 1.453 530 H HN 0.279 nan 8.280 nan 0.000 0.526 531 A N 0.602 123.456 122.820 0.057 0.000 2.599 531 A HA 0.399 4.719 4.320 0.000 0.000 0.294 531 A C -1.834 175.746 177.584 -0.008 0.000 1.055 531 A CA -0.690 51.363 52.037 0.026 0.000 0.683 531 A CB 0.994 20.016 19.000 0.037 0.000 1.278 531 A HN 0.090 nan 8.150 nan 0.000 0.412 532 L N 1.347 122.562 121.223 -0.013 0.000 2.276 532 L HA 0.781 5.121 4.340 0.000 0.000 0.286 532 L C -0.183 176.680 176.870 -0.012 0.000 1.061 532 L CA 0.633 55.459 54.840 -0.024 0.000 0.807 532 L CB 1.259 43.299 42.059 -0.030 0.000 1.177 532 L HN 0.655 nan 8.230 nan 0.000 0.429 533 S N 2.160 117.851 115.700 -0.015 0.000 2.595 533 S HA 0.465 4.935 4.470 0.000 0.000 0.281 533 S C -0.437 174.156 174.600 -0.011 0.000 1.117 533 S CA -0.574 57.620 58.200 -0.009 0.000 0.873 533 S CB 1.799 64.996 63.200 -0.006 0.000 1.108 533 S HN 0.713 nan 8.310 nan 0.000 0.477 534 T N 1.957 116.507 114.554 -0.008 0.000 2.856 534 T HA 0.491 4.841 4.350 0.000 0.000 0.306 534 T C 0.585 175.279 174.700 -0.010 0.000 1.062 534 T CA -0.069 62.026 62.100 -0.008 0.000 1.083 534 T CB 0.182 69.047 68.868 -0.005 0.000 0.984 534 T HN 0.808 nan 8.240 nan 0.000 0.542 535 A N 2.335 125.149 122.820 -0.011 0.000 2.536 535 A HA 0.387 4.707 4.320 0.000 0.000 0.234 535 A C 0.591 178.169 177.584 -0.010 0.000 1.076 535 A CA -0.247 51.783 52.037 -0.012 0.000 0.769 535 A CB -0.319 18.673 19.000 -0.013 0.000 1.020 535 A HN 0.960 nan 8.150 nan 0.000 0.508 536 V N 0.289 120.198 119.914 -0.010 0.000 2.953 536 V HA 0.546 4.666 4.120 0.000 0.000 0.304 536 V C 0.488 176.577 176.094 -0.008 0.000 1.073 536 V CA -0.923 61.372 62.300 -0.008 0.000 1.064 536 V CB 0.877 32.695 31.823 -0.008 0.000 1.047 536 V HN 0.638 nan 8.190 nan 0.000 0.478 537 V N 4.544 124.454 119.914 -0.006 0.000 2.614 537 V HA 0.477 4.597 4.120 0.000 0.000 0.291 537 V C 0.680 176.771 176.094 -0.006 0.000 1.049 537 V CA -0.175 62.121 62.300 -0.006 0.000 1.038 537 V CB 0.440 32.260 31.823 -0.005 0.000 0.980 537 V HN 1.057 nan 8.190 nan 0.000 0.481 538 R N 3.423 123.919 120.500 -0.006 0.000 3.315 538 R HA 0.595 4.935 4.340 0.000 0.000 0.239 538 R C -0.822 175.475 176.300 -0.006 0.000 1.532 538 R CA -1.005 55.091 56.100 -0.007 0.000 1.033 538 R CB 1.302 31.597 30.300 -0.008 0.000 1.586 538 R HN 0.676 nan 8.270 nan 0.000 0.512 544 K N -0.738 119.660 120.400 -0.004 0.000 2.690 544 K HA 0.715 5.035 4.320 0.000 0.000 0.305 544 K C -0.792 175.806 176.600 -0.003 0.000 1.200 544 K CA 0.669 56.954 56.287 -0.004 0.000 1.071 544 K CB 0.168 32.666 32.500 -0.003 0.000 1.366 544 K HN 1.941 nan 8.250 nan 0.000 0.513 545 V N -0.716 119.196 119.914 -0.003 0.000 3.252 545 V HA 0.791 4.912 4.120 0.000 0.000 0.320 545 V C 0.603 176.695 176.094 -0.003 0.000 1.459 545 V CA 0.606 62.904 62.300 -0.003 0.000 1.095 545 V CB 0.337 32.158 31.823 -0.003 0.000 0.997 545 V HN 1.615 nan 8.190 nan 0.000 0.469 546 G N -0.296 108.501 108.800 -0.004 0.000 2.429 546 G HA2 0.500 4.460 3.960 0.000 0.000 0.300 546 G HA3 0.500 4.460 3.960 0.000 0.000 0.300 546 G C -3.645 171.252 174.900 -0.005 0.000 1.598 546 G CA -0.595 44.502 45.100 -0.004 0.000 0.863 546 G HN 0.008 nan 8.290 nan 0.000 0.614 547 P HA 0.406 nan 4.420 nan 0.000 0.272 547 P C 0.811 178.108 177.300 -0.006 0.000 1.230 547 P CA 0.171 63.267 63.100 -0.007 0.000 0.788 547 P CB 0.916 32.611 31.700 -0.010 0.000 0.949 548 G N 0.871 109.667 108.800 -0.006 0.000 2.580 548 G HA2 0.372 4.332 3.960 0.000 0.000 0.278 548 G HA3 0.372 4.332 3.960 0.000 0.000 0.278 548 G C -0.482 174.415 174.900 -0.004 0.000 1.212 548 G CA -0.451 44.646 45.100 -0.005 0.000 0.939 548 G HN 0.374 nan 8.290 nan 0.000 0.513 549 R N -0.760 119.739 120.500 -0.002 0.000 2.491 549 R HA 0.319 4.659 4.340 0.000 0.000 0.283 549 R C -0.072 176.229 176.300 0.001 0.000 1.072 549 R CA -0.200 55.900 56.100 0.000 0.000 1.048 549 R CB 0.654 30.955 30.300 0.002 0.000 0.983 549 R HN 0.180 nan 8.270 nan 0.000 0.450 550 V N 6.745 126.660 119.914 0.003 0.000 2.555 550 V HA 0.156 4.276 4.120 0.000 0.000 0.286 550 V C 0.207 176.306 176.094 0.008 0.000 1.044 550 V CA -0.314 61.989 62.300 0.006 0.000 1.026 550 V CB 0.892 32.721 31.823 0.009 0.000 0.981 550 V HN 0.592 nan 8.190 nan 0.000 0.480 551 L N 7.541 128.768 121.223 0.007 0.000 2.260 551 L HA 0.384 4.725 4.340 0.000 0.000 0.289 551 L C -2.240 174.638 176.870 0.014 0.000 1.057 551 L CA -1.812 53.034 54.840 0.009 0.000 0.811 551 L CB 0.922 42.984 42.059 0.006 0.000 1.184 551 L HN 0.431 nan 8.230 nan 0.000 0.429 552 P HA 0.017 nan 4.420 nan 0.000 0.261 552 P C -0.289 177.024 177.300 0.022 0.000 1.183 552 P CA 0.087 63.200 63.100 0.023 0.000 0.761 552 P CB 0.418 32.135 31.700 0.027 0.000 0.785 553 T N 0.528 115.093 114.554 0.019 0.000 3.209 553 T HA 0.360 4.710 4.350 0.000 0.000 0.366 553 T C -2.331 172.374 174.700 0.008 0.000 1.293 553 T CA -1.937 60.173 62.100 0.017 0.000 1.417 553 T CB 1.012 69.888 68.868 0.013 0.000 1.013 553 T HN 0.031 nan 8.240 nan 0.000 0.572 554 P HA 0.013 nan 4.420 nan 0.000 0.220 554 P C 0.789 178.086 177.300 -0.006 0.000 1.148 554 P CA 1.146 64.247 63.100 0.001 0.000 0.803 554 P CB 0.125 31.845 31.700 0.033 0.000 0.782 555 T N -5.354 109.204 114.554 0.007 0.000 2.883 555 T HA 0.327 4.677 4.350 0.000 0.000 0.296 555 T C 0.833 175.560 174.700 0.046 0.000 1.117 555 T CA -0.838 61.264 62.100 0.003 0.000 1.006 555 T CB 1.861 70.722 68.868 -0.012 0.000 1.191 555 T HN -0.126 nan 8.240 nan 0.000 0.508 556 E N 0.452 120.703 120.200 0.085 0.000 2.085 556 E HA -0.159 4.191 4.350 0.000 0.000 0.194 556 E C 1.836 178.688 176.600 0.421 0.000 0.994 556 E CA 1.166 57.724 56.400 0.263 0.000 0.801 556 E CB -0.105 29.846 29.700 0.418 0.000 0.743 556 E HN 0.613 nan 8.360 nan 0.000 0.453 557 K N 0.798 121.326 120.400 0.214 0.000 2.063 557 K HA -0.179 4.141 4.320 0.000 0.000 0.208 557 K C 1.827 178.558 176.600 0.218 0.000 1.048 557 K CA 1.506 57.897 56.287 0.174 0.000 0.928 557 K CB -0.047 32.335 32.500 -0.196 0.000 0.713 557 K HN 0.105 nan 8.250 nan 0.000 0.442 558 D N 0.431 120.903 120.400 0.120 0.000 2.116 558 D HA -0.173 4.467 4.640 0.000 0.000 0.193 558 D C 1.961 178.328 176.300 0.112 0.000 0.998 558 D CA 1.268 55.324 54.000 0.093 0.000 0.836 558 D CB -0.277 40.554 40.800 0.053 0.000 0.951 558 D HN -0.019 nan 8.370 nan 0.000 0.449 559 V N 0.639 120.623 119.914 0.117 0.000 2.343 559 V HA -0.240 3.881 4.120 0.000 0.000 0.247 559 V C 2.250 178.349 176.094 0.009 0.000 1.051 559 V CA 1.390 63.704 62.300 0.023 0.000 1.036 559 V CB -0.615 31.173 31.823 -0.059 0.000 0.654 559 V HN 0.070 nan 8.190 nan 0.000 0.451 560 F N 0.140 120.154 119.950 0.107 0.000 2.146 560 F HA -0.115 4.413 4.527 0.001 0.000 0.298 560 F C 2.625 178.472 175.800 0.078 0.000 1.096 560 F CA 2.023 60.090 58.000 0.111 0.000 1.275 560 F CB -0.443 38.669 39.000 0.187 0.000 1.008 560 F HN -0.037 nan 8.300 nan 0.000 0.480 561 R N 0.918 121.579 120.500 0.269 0.000 2.080 561 R HA -0.176 4.165 4.340 0.000 0.000 0.236 561 R C 2.102 178.459 176.300 0.096 0.000 1.137 561 R CA 1.632 57.824 56.100 0.152 0.000 0.943 561 R CB -0.660 29.706 30.300 0.111 0.000 0.846 561 R HN 0.299 nan 8.270 nan 0.000 0.431 562 L N 0.837 122.103 121.223 0.071 0.000 2.261 562 L HA -0.142 4.198 4.340 0.000 0.000 0.216 562 L C 1.629 178.513 176.870 0.024 0.000 1.114 562 L CA 0.783 55.645 54.840 0.037 0.000 0.777 562 L CB -0.148 41.924 42.059 0.021 0.000 0.910 562 L HN 0.304 nan 8.230 nan 0.000 0.440 563 L N -0.232 121.007 121.223 0.027 0.000 2.685 563 L HA 0.247 4.587 4.340 0.000 0.000 0.233 563 L C 1.160 178.054 176.870 0.039 0.000 1.173 563 L CA -0.084 54.761 54.840 0.009 0.000 0.961 563 L CB -0.316 41.721 42.059 -0.036 0.000 1.217 563 L HN 0.309 nan 8.230 nan 0.000 0.478 564 G N 1.552 110.386 108.800 0.058 0.000 2.371 564 G HA2 -0.273 3.687 3.960 0.000 0.000 0.299 564 G HA3 -0.273 3.687 3.960 0.000 0.000 0.299 564 G C -0.650 174.302 174.900 0.087 0.000 1.014 564 G CA 0.250 45.388 45.100 0.063 0.000 1.097 564 G HN 0.199 nan 8.290 nan 0.000 0.512 565 L N 0.774 122.081 121.223 0.140 0.000 2.422 565 L HA 0.778 5.118 4.340 0.000 0.000 0.264 565 L C -2.172 174.835 176.870 0.227 0.000 0.984 565 L CA -2.417 52.538 54.840 0.192 0.000 0.819 565 L CB 2.276 44.488 42.059 0.255 0.000 1.330 565 L HN -0.005 nan 8.230 nan 0.000 0.410 566 P HA 0.092 nan 4.420 nan 0.000 0.275 566 P C -1.227 176.044 177.300 -0.047 0.000 1.227 566 P CA -0.103 63.040 63.100 0.071 0.000 0.781 566 P CB 0.350 32.069 31.700 0.030 0.000 0.906 567 Y N 3.650 123.780 120.300 -0.283 0.000 2.526 567 Y HA 0.089 4.639 4.550 0.000 0.000 0.330 567 Y C 0.446 175.936 175.900 -0.683 0.000 1.156 567 Y CA 0.246 57.909 58.100 -0.729 0.000 1.419 567 Y CB 0.546 38.744 38.460 -0.437 0.000 1.250 567 Y HN 0.266 nan 8.280 nan 0.000 0.540 568 R N 5.696 125.168 120.500 -1.712 0.000 2.393 568 R HA 0.219 4.559 4.340 0.000 0.000 0.315 568 R C -0.629 174.931 176.300 -1.234 0.000 0.952 568 R CA -0.798 54.689 56.100 -1.022 0.000 0.842 568 R CB 1.420 31.430 30.300 -0.483 0.000 1.163 568 R HN 0.752 nan 8.270 nan 0.000 0.450 569 E N 3.306 123.019 120.200 -0.812 0.000 2.422 569 E HA -0.023 4.327 4.350 0.000 0.000 0.260 569 E C -1.511 174.853 176.600 -0.393 0.000 1.108 569 E CA -1.547 54.549 56.400 -0.506 0.000 0.943 569 E CB 0.595 30.181 29.700 -0.189 0.000 0.961 569 E HN 0.278 nan 8.360 nan 0.000 0.443 570 P HA -0.286 nan 4.420 nan 0.000 0.218 570 P C 0.749 177.897 177.300 -0.253 0.000 1.154 570 P CA 1.892 64.853 63.100 -0.233 0.000 0.872 570 P CB 0.079 31.706 31.700 -0.122 0.000 0.790 571 A N -0.790 121.902 122.820 -0.213 0.000 2.172 571 A HA -0.152 4.168 4.320 0.000 0.000 0.216 571 A C 1.603 179.038 177.584 -0.247 0.000 1.154 571 A CA 1.291 53.208 52.037 -0.200 0.000 0.701 571 A CB -0.914 17.992 19.000 -0.156 0.000 0.789 571 A HN 0.255 nan 8.150 nan 0.000 0.465 572 E N -0.804 119.214 120.200 -0.302 0.000 2.501 572 E HA 0.115 4.465 4.350 0.000 0.000 0.200 572 E C 0.291 176.643 176.600 -0.413 0.000 1.016 572 E CA -0.139 56.064 56.400 -0.328 0.000 0.921 572 E CB 0.392 29.920 29.700 -0.287 0.000 1.034 572 E HN 0.490 nan 8.360 nan 0.000 0.468 573 R N 0.630 120.842 120.500 -0.480 0.000 2.791 573 R HA 0.141 4.481 4.340 0.000 0.000 0.357 573 R C 0.006 176.087 176.300 -0.365 0.000 1.173 573 R CA -0.129 55.584 56.100 -0.645 0.000 1.060 573 R CB 0.372 29.964 30.300 -1.181 0.000 1.406 573 R HN 0.007 nan 8.270 nan 0.000 0.580 574 D N 0.926 121.103 120.400 -0.371 0.000 2.219 574 D HA -0.088 4.553 4.640 0.000 0.000 0.205 574 D C 0.437 176.841 176.300 0.174 0.000 0.970 574 D CA 1.338 55.226 54.000 -0.187 0.000 0.851 574 D CB 0.210 40.779 40.800 -0.385 0.000 0.943 574 D HN 0.335 nan 8.370 nan 0.000 0.488 575 W N 0.000 121.388 121.300 0.147 0.000 2.388 575 W HA 0.000 4.660 4.660 0.000 0.000 0.303 575 W CA 0.000 57.486 57.345 0.235 0.000 1.226 575 W CB 0.000 29.537 29.460 0.128 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535