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 1bcm_1_A DATA FIRST_RESID 257 DATA SEQUENCE VEHLDAMQWI NGDGYLHNVF VRWFNGDVIR PKTWFWQDVK TRKILGWRCD DATA SEQUENCE VSENIDSIRL SFMDVVTRYG IPEDFHITID NTRGAANKWL TGGAPNRYRF DATA SEQUENCE KVKEDDPKGL FLLMGAKMHW TSVVAGKGWG QAKPVERAFG VGGLEEYVDK DATA SEQUENCE HPALAGAYTG PNPQAKPDNY GDRAVDAELF LKTLAEGVAM FNARTGRETE DATA SEQUENCE MCGGKLSFDD VFEREYARTI VRKPTEEQKR MLLLPAEAVN VSRKGEFTLK DATA SEQUENCE VGGSLKGAKN VYYNMALMNA GVKKVVVRFD PQQLHSTVYC YTLDGRFICE DATA SEQUENCE AECL 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 257 V HA 0.000 nan 4.120 nan 0.000 0.244 257 V C 0.000 176.154 176.094 0.100 0.000 1.182 257 V CA 0.000 62.341 62.300 0.068 0.000 1.235 257 V CB 0.000 31.898 31.823 0.126 0.000 1.184 258 E N 4.528 124.798 120.200 0.118 0.000 2.301 258 E HA 0.271 nan 4.350 nan 0.000 0.275 258 E C -0.323 176.536 176.600 0.432 0.000 1.030 258 E CA -1.285 55.227 56.400 0.187 0.000 0.852 258 E CB 2.409 32.092 29.700 -0.028 0.000 1.060 258 E HN 0.058 8.451 8.360 0.055 0.000 0.401 259 H N 6.026 125.236 119.070 0.233 0.000 3.034 259 H HA -0.191 nan 4.556 nan 0.000 0.324 259 H C -1.697 173.773 175.328 0.237 0.000 1.015 259 H CA 1.063 57.223 56.048 0.187 0.000 1.429 259 H CB 0.867 30.694 29.762 0.109 0.000 1.429 259 H HN 0.257 8.740 8.280 0.339 0.000 0.585 260 L N 5.534 126.499 121.223 -0.430 0.000 2.334 260 L HA 0.348 nan 4.340 nan 0.000 0.275 260 L C -1.555 175.022 176.870 -0.488 0.000 1.036 260 L CA -1.337 53.249 54.840 -0.424 0.000 0.807 260 L CB 3.036 44.743 42.059 -0.588 0.000 1.231 260 L HN 0.002 7.899 8.230 -0.555 0.000 0.438 261 D N 2.572 122.872 120.400 -0.168 0.000 2.547 261 D HA 0.436 nan 4.640 nan 0.000 0.231 261 D C -1.461 174.821 176.300 -0.030 0.000 1.099 261 D CA -1.296 52.683 54.000 -0.035 0.000 0.901 261 D CB 4.455 45.335 40.800 0.133 0.000 1.478 261 D HN -0.095 8.286 8.370 -0.123 -0.085 0.471 262 A N 1.113 123.912 122.820 -0.036 0.000 2.488 262 A HA -0.107 nan 4.320 nan 0.000 0.249 262 A C 0.004 177.646 177.584 0.098 0.000 1.083 262 A CA 1.105 53.130 52.037 -0.021 0.000 0.768 262 A CB 0.167 19.046 19.000 -0.202 0.000 1.017 262 A HN 0.550 8.670 8.150 -0.049 0.000 0.496 263 M N -0.387 119.315 119.600 0.171 0.000 2.954 263 M HA -0.465 nan 4.480 nan 0.000 0.195 263 M C 1.073 177.552 176.300 0.300 0.000 0.617 263 M CA 1.871 57.304 55.300 0.221 0.000 0.746 263 M CB -1.763 30.977 32.600 0.233 0.000 2.677 263 M HN 0.377 9.049 8.290 0.156 -0.289 0.286 264 Q N -1.005 118.947 119.800 0.252 0.000 2.124 264 Q HA -0.234 nan 4.340 nan 0.000 0.202 264 Q C -0.553 175.742 176.000 0.491 0.000 0.977 264 Q CA 2.976 58.992 55.803 0.356 0.000 0.850 264 Q CB 0.999 29.886 28.738 0.249 0.000 0.901 264 Q HN -0.482 7.667 8.270 0.162 0.218 0.429 265 W N -2.763 118.584 121.300 0.077 0.000 2.756 265 W HA 0.411 nan 4.660 nan 0.000 0.333 265 W C -2.310 174.218 176.519 0.014 0.000 1.025 265 W CA -2.265 55.102 57.345 0.037 0.000 1.246 265 W CB 2.047 31.370 29.460 -0.230 0.000 1.358 265 W HN -0.732 7.575 8.180 0.240 0.017 0.444 266 I N 2.710 123.388 120.570 0.179 0.000 2.530 266 I HA 0.733 nan 4.170 nan 0.000 0.297 266 I C -3.198 172.967 176.117 0.080 0.000 1.011 266 I CA -2.338 58.974 61.300 0.019 0.000 1.107 266 I CB 3.037 41.088 38.000 0.085 0.000 1.285 266 I HN 0.612 9.030 8.210 0.348 0.000 0.436 267 N N 3.747 122.449 118.700 0.004 0.000 2.400 267 N HA 0.523 nan 4.740 nan 0.000 0.288 267 N C -0.866 174.721 175.510 0.129 0.000 1.024 267 N CA -1.324 51.752 53.050 0.044 0.000 0.894 267 N CB 3.086 41.435 38.487 -0.230 0.000 1.173 267 N HN 0.516 8.851 8.380 -0.076 0.000 0.487 268 G N 3.006 111.854 108.800 0.079 0.000 2.367 268 G HA2 0.298 nan 3.960 nan 0.000 0.314 268 G HA3 0.298 nan 3.960 nan 0.000 0.314 268 G C -2.384 171.930 174.900 -0.976 0.000 1.130 268 G CA -0.800 43.908 45.100 -0.653 0.000 0.864 268 G HN 0.491 8.914 8.290 0.221 0.000 0.486 269 D N 1.095 120.480 120.400 -1.691 0.000 2.609 269 D HA 0.168 nan 4.640 nan 0.000 0.239 269 D C -1.590 173.743 176.300 -1.611 0.000 1.229 269 D CA -1.000 52.184 54.000 -1.360 0.000 0.808 269 D CB 4.615 45.043 40.800 -0.620 0.000 1.448 269 D HN -0.233 6.916 8.370 -2.034 0.000 0.433 270 G N -0.655 107.547 108.800 -0.997 0.000 2.537 270 G HA2 0.519 nan 3.960 nan 0.000 0.323 270 G HA3 0.519 nan 3.960 nan 0.000 0.323 270 G C -2.373 172.548 174.900 0.035 0.000 1.207 270 G CA -1.244 43.523 45.100 -0.556 0.000 0.976 270 G HN -0.068 7.820 8.290 -0.669 0.000 0.487 271 Y N -0.795 119.552 120.300 0.078 0.000 2.442 271 Y HA 0.155 nan 4.550 nan 0.000 0.330 271 Y C -2.460 173.445 175.900 0.008 0.000 1.100 271 Y CA -1.588 56.527 58.100 0.025 0.000 1.034 271 Y CB 4.396 42.851 38.460 -0.008 0.000 1.285 271 Y HN 0.273 8.762 8.280 0.349 0.000 0.440 272 L N 7.626 128.417 121.223 -0.720 0.000 2.264 272 L HA 0.511 nan 4.340 nan 0.000 0.289 272 L C -1.631 174.611 176.870 -1.047 0.000 1.044 272 L CA -1.270 53.207 54.840 -0.606 0.000 0.807 272 L CB 1.075 42.925 42.059 -0.348 0.000 1.192 272 L HN 0.371 8.168 8.230 -0.722 0.000 0.425 273 H N 6.296 125.078 119.070 -0.481 0.000 2.646 273 H HA 0.076 nan 4.556 nan 0.000 0.325 273 H C 0.118 175.260 175.328 -0.311 0.000 1.075 273 H CA 0.680 56.561 56.048 -0.278 0.000 1.421 273 H CB 1.224 30.993 29.762 0.011 0.000 1.461 273 H HN 0.753 8.899 8.280 -0.222 0.000 0.525 274 N N 4.574 123.203 118.700 -0.118 0.000 3.052 274 N HA 0.083 nan 4.740 nan 0.000 0.302 274 N C -2.097 173.220 175.510 -0.322 0.000 1.332 274 N CA 0.213 53.082 53.050 -0.301 0.000 1.129 274 N CB -0.204 38.094 38.487 -0.315 0.000 1.436 274 N HN 0.293 9.028 8.380 0.022 -0.342 0.536 275 V N -0.853 118.895 119.914 -0.277 0.000 2.777 275 V HA 0.278 nan 4.120 nan 0.000 0.306 275 V C -1.517 174.353 176.094 -0.373 0.000 1.112 275 V CA -1.133 61.055 62.300 -0.188 0.000 0.917 275 V CB 2.828 34.701 31.823 0.083 0.000 1.018 275 V HN -0.688 7.230 8.190 -0.331 0.073 0.426 276 F N 6.649 126.429 119.950 -0.283 0.000 2.427 276 F HA 0.197 nan 4.527 nan 0.000 0.352 276 F C -1.033 174.681 175.800 -0.144 0.000 1.100 276 F CA 0.180 58.033 58.000 -0.245 0.000 1.191 276 F CB 1.835 40.661 39.000 -0.290 0.000 1.128 276 F HN 0.052 8.172 8.300 -0.129 0.102 0.533 277 V N 3.899 123.845 119.914 0.054 0.000 2.709 277 V HA 0.500 nan 4.120 nan 0.000 0.308 277 V C -1.799 174.360 176.094 0.108 0.000 1.062 277 V CA -1.589 60.723 62.300 0.019 0.000 0.901 277 V CB 3.683 35.410 31.823 -0.159 0.000 1.003 277 V HN 0.959 9.191 8.190 0.070 0.000 0.425 278 R N 4.498 125.046 120.500 0.079 0.000 2.419 278 R HA 0.304 nan 4.340 nan 0.000 0.305 278 R C -0.732 175.582 176.300 0.024 0.000 1.242 278 R CA -1.245 54.896 56.100 0.069 0.000 1.105 278 R CB 0.540 30.857 30.300 0.029 0.000 1.116 278 R HN 0.233 8.533 8.270 0.051 0.000 0.523 279 W N 6.871 128.099 121.300 -0.121 0.000 2.079 279 W HA -0.138 nan 4.660 nan 0.000 0.354 279 W C 0.601 177.042 176.519 -0.130 0.000 1.302 279 W CA 0.916 58.153 57.345 -0.181 0.000 1.281 279 W CB 1.383 30.815 29.460 -0.047 0.000 1.165 279 W HN 0.689 9.044 8.180 0.291 0.000 0.603 280 F N -0.618 119.039 119.950 -0.488 0.000 2.323 280 F HA -0.489 nan 4.527 nan 0.000 0.301 280 F C 0.156 175.955 175.800 -0.001 0.000 1.060 280 F CA 3.199 61.048 58.000 -0.253 0.000 1.398 280 F CB -0.648 38.157 39.000 -0.324 0.000 1.075 280 F HN 0.493 7.635 8.300 -1.931 0.000 0.540 281 N N -3.781 115.087 118.700 0.281 0.000 2.273 281 N HA -0.018 nan 4.740 nan 0.000 0.231 281 N C 1.046 176.651 175.510 0.160 0.000 1.134 281 N CA -0.892 52.293 53.050 0.224 0.000 0.856 281 N CB -0.663 37.976 38.487 0.254 0.000 1.068 281 N HN -0.541 8.009 8.380 0.376 0.055 0.510 282 G N 0.543 109.421 108.800 0.129 0.000 2.212 282 G HA2 -0.445 nan 3.960 nan 0.000 0.266 282 G HA3 -0.445 nan 3.960 nan 0.000 0.266 282 G C -0.934 174.027 174.900 0.101 0.000 0.978 282 G CA 0.771 45.926 45.100 0.092 0.000 0.632 282 G HN 0.285 8.484 8.290 0.117 0.160 0.537 283 D N 1.907 122.392 120.400 0.142 0.000 2.389 283 D HA 0.001 nan 4.640 nan 0.000 0.247 283 D C -0.737 175.643 176.300 0.133 0.000 1.128 283 D CA 0.912 54.985 54.000 0.122 0.000 0.884 283 D CB 0.755 41.626 40.800 0.118 0.000 1.194 283 D HN -0.736 7.853 8.370 0.186 -0.108 0.441 284 V N 3.155 123.133 119.914 0.107 0.000 2.348 284 V HA 0.494 nan 4.120 nan 0.000 0.270 284 V C -0.432 175.774 176.094 0.187 0.000 1.037 284 V CA -0.097 62.289 62.300 0.143 0.000 0.872 284 V CB -0.147 31.730 31.823 0.090 0.000 1.002 284 V HN 0.126 8.365 8.190 0.082 0.000 0.464 285 I N 3.032 123.697 120.570 0.158 0.000 3.279 285 I HA 0.474 nan 4.170 nan 0.000 0.315 285 I C -2.059 173.968 176.117 -0.149 0.000 1.187 285 I CA -2.649 58.670 61.300 0.033 0.000 0.953 285 I CB 4.140 42.084 38.000 -0.093 0.000 1.279 285 I HN 0.840 9.135 8.210 0.142 0.000 0.465 286 R N 0.795 121.106 120.500 -0.316 0.000 2.280 286 R HA 0.478 nan 4.340 nan 0.000 0.326 286 R C -2.079 174.025 176.300 -0.327 0.000 1.080 286 R CA -3.083 52.750 56.100 -0.445 0.000 1.002 286 R CB -0.146 29.824 30.300 -0.551 0.000 1.136 286 R HN 0.519 8.634 8.270 -0.258 0.000 0.509 287 P HA -0.089 nan 4.420 nan 0.000 0.264 287 P C -1.280 176.035 177.300 0.026 0.000 1.179 287 P CA 0.145 63.084 63.100 -0.269 0.000 0.763 287 P CB 0.322 31.788 31.700 -0.390 0.000 0.806 288 K N 2.002 122.427 120.400 0.042 0.000 2.270 288 K HA 0.743 nan 4.320 nan 0.000 0.255 288 K C -1.018 175.846 176.600 0.439 0.000 0.936 288 K CA -1.062 55.346 56.287 0.201 0.000 0.809 288 K CB 2.521 35.026 32.500 0.009 0.000 1.131 288 K HN -0.046 8.149 8.250 -0.092 0.000 0.427 289 T N 4.924 119.788 114.554 0.517 0.000 2.876 289 T HA 0.624 nan 4.350 nan 0.000 0.289 289 T C -2.186 172.543 174.700 0.048 0.000 1.014 289 T CA -0.401 61.903 62.100 0.339 0.000 0.986 289 T CB 3.131 72.170 68.868 0.285 0.000 1.021 289 T HN 0.793 9.184 8.240 0.434 0.110 0.458 290 W N 5.138 126.221 121.300 -0.362 0.000 2.417 290 W HA 0.529 nan 4.660 nan 0.000 0.315 290 W C -2.460 173.680 176.519 -0.631 0.000 1.045 290 W CA -1.933 55.010 57.345 -0.670 0.000 1.221 290 W CB 2.593 31.605 29.460 -0.747 0.000 1.309 290 W HN -0.086 8.156 8.180 0.103 0.000 0.453 291 F N 5.196 124.776 119.950 -0.617 0.000 2.523 291 F HA 0.576 nan 4.527 nan 0.000 0.329 291 F C -1.621 173.835 175.800 -0.573 0.000 1.061 291 F CA -1.456 56.336 58.000 -0.348 0.000 0.967 291 F CB 3.378 42.189 39.000 -0.315 0.000 1.218 291 F HN 0.790 8.541 8.300 -0.914 0.000 0.480 292 W N 0.413 121.825 121.300 0.186 0.000 2.424 292 W HA 0.317 nan 4.660 nan 0.000 0.318 292 W C -2.174 174.350 176.519 0.008 0.000 1.016 292 W CA -1.642 55.754 57.345 0.085 0.000 1.268 292 W CB 2.201 31.756 29.460 0.157 0.000 1.297 292 W HN 0.493 8.951 8.180 0.464 0.000 0.428 293 Q N 5.456 125.344 119.800 0.146 0.000 2.282 293 Q HA 0.515 nan 4.340 nan 0.000 0.260 293 Q C -1.812 174.132 176.000 -0.093 0.000 0.964 293 Q CA -1.693 54.084 55.803 -0.043 0.000 0.880 293 Q CB 4.185 32.820 28.738 -0.172 0.000 1.286 293 Q HN 0.639 8.992 8.270 0.138 0.000 0.445 294 D N 5.505 125.813 120.400 -0.154 0.000 2.338 294 D HA 0.042 nan 4.640 nan 0.000 0.255 294 D C 0.586 176.721 176.300 -0.274 0.000 1.237 294 D CA 0.019 53.923 54.000 -0.159 0.000 0.883 294 D CB 0.650 41.386 40.800 -0.105 0.000 1.087 294 D HN 0.172 8.434 8.370 -0.180 0.000 0.485 295 V N 7.059 126.742 119.914 -0.386 0.000 2.332 295 V HA -0.437 nan 4.120 nan 0.000 0.248 295 V C 0.869 176.707 176.094 -0.426 0.000 1.055 295 V CA 3.959 65.926 62.300 -0.555 0.000 1.038 295 V CB -0.235 30.947 31.823 -1.068 0.000 0.651 295 V HN 0.026 7.989 8.190 -0.379 0.000 0.450 296 K N -3.703 116.503 120.400 -0.322 0.000 2.057 296 K HA -0.164 nan 4.320 nan 0.000 0.206 296 K C 1.277 177.732 176.600 -0.242 0.000 1.050 296 K CA 2.520 58.648 56.287 -0.264 0.000 0.935 296 K CB 0.165 32.538 32.500 -0.212 0.000 0.715 296 K HN -0.017 8.067 8.250 -0.277 0.000 0.439 297 T N -6.912 107.513 114.554 -0.215 0.000 3.001 297 T HA 0.225 nan 4.350 nan 0.000 0.251 297 T C 0.926 175.295 174.700 -0.550 0.000 1.040 297 T CA -0.392 61.572 62.100 -0.227 0.000 0.985 297 T CB 1.153 70.025 68.868 0.007 0.000 1.011 297 T HN -0.646 7.666 8.240 -0.173 -0.176 0.509 298 R N -4.092 116.065 120.500 -0.571 0.000 3.840 298 R HA -0.274 nan 4.340 nan 0.000 0.464 298 R C -0.556 175.392 176.300 -0.587 0.000 0.986 298 R CA 0.693 56.328 56.100 -0.775 0.000 1.305 298 R CB -2.593 26.890 30.300 -1.362 0.000 1.950 298 R HN 0.457 8.400 8.270 -0.405 0.084 0.526 299 K N 1.169 121.334 120.400 -0.392 0.000 2.436 299 K HA -0.108 nan 4.320 nan 0.000 0.275 299 K C -1.041 175.451 176.600 -0.180 0.000 0.999 299 K CA 0.548 56.729 56.287 -0.177 0.000 0.980 299 K CB 0.771 33.094 32.500 -0.295 0.000 0.919 299 K HN -0.720 7.225 8.250 -0.363 0.088 0.484 300 I N 5.016 125.534 120.570 -0.087 0.000 2.352 300 I HA -0.058 nan 4.170 nan 0.000 0.290 300 I C -0.133 176.011 176.117 0.045 0.000 1.036 300 I CA 0.851 62.113 61.300 -0.063 0.000 1.336 300 I CB -0.093 37.791 38.000 -0.193 0.000 1.407 300 I HN 0.249 8.850 8.210 0.008 -0.386 0.497 301 L N 5.540 126.821 121.223 0.097 0.000 2.416 301 L HA 0.164 nan 4.340 nan 0.000 0.216 301 L C -0.581 176.506 176.870 0.363 0.000 1.098 301 L CA 0.463 55.387 54.840 0.139 0.000 0.840 301 L CB 0.725 42.763 42.059 -0.034 0.000 0.981 301 L HN 0.551 8.853 8.230 0.120 0.000 0.462 302 G N -6.745 102.359 108.800 0.506 0.000 2.523 302 G HA2 0.211 nan 3.960 nan 0.000 0.291 302 G HA3 0.211 nan 3.960 nan 0.000 0.291 302 G C -3.135 172.158 174.900 0.655 0.000 1.450 302 G CA 0.349 45.698 45.100 0.415 0.000 0.790 302 G HN -0.883 7.739 8.290 0.553 0.000 0.496 303 W N -3.449 117.968 121.300 0.194 0.000 3.064 303 W HA 0.550 nan 4.660 nan 0.000 0.328 303 W C -2.992 173.573 176.519 0.076 0.000 1.210 303 W CA -0.657 56.703 57.345 0.025 0.000 1.178 303 W CB 2.138 31.451 29.460 -0.244 0.000 1.416 303 W HN 0.030 7.954 8.180 -0.427 0.000 0.568 304 R N -0.309 120.292 120.500 0.167 0.000 2.548 304 R HA 0.317 nan 4.340 nan 0.000 0.280 304 R C -2.036 174.455 176.300 0.319 0.000 1.061 304 R CA -1.386 54.821 56.100 0.179 0.000 0.915 304 R CB 4.145 34.549 30.300 0.173 0.000 1.210 304 R HN 0.076 8.472 8.270 0.211 0.000 0.442 305 C N 3.596 123.133 119.300 0.395 0.000 2.376 305 C HA 0.669 nan 4.460 nan 0.000 0.335 305 C C -0.895 174.331 174.990 0.393 0.000 1.229 305 C CA -1.775 57.504 59.018 0.436 0.000 1.867 305 C CB -0.055 28.028 27.740 0.572 0.000 2.319 305 C HN 0.349 8.811 8.230 0.386 0.000 0.515 306 D N 4.830 125.311 120.400 0.135 0.000 2.615 306 D HA 0.187 nan 4.640 nan 0.000 0.267 306 D C 0.631 176.603 176.300 -0.547 0.000 1.236 306 D CA -0.617 53.312 54.000 -0.117 0.000 0.839 306 D CB 3.380 44.221 40.800 0.067 0.000 1.380 306 D HN -0.177 8.265 8.370 0.121 0.000 0.433 307 V N -5.250 114.217 119.914 -0.746 0.000 2.867 307 V HA -0.003 nan 4.120 nan 0.000 0.260 307 V C -1.072 174.776 176.094 -0.411 0.000 1.099 307 V CA 1.679 63.556 62.300 -0.704 0.000 1.122 307 V CB -0.392 31.093 31.823 -0.563 0.000 0.708 307 V HN 0.283 8.093 8.190 -0.634 0.000 0.490 308 S N -2.588 112.909 115.700 -0.338 0.000 2.724 308 S HA 0.047 nan 4.470 nan 0.000 0.278 308 S C -1.850 172.463 174.600 -0.478 0.000 1.190 308 S CA -1.147 56.840 58.200 -0.355 0.000 0.860 308 S CB 1.812 64.830 63.200 -0.303 0.000 1.206 308 S HN -0.707 7.377 8.310 -0.299 0.047 0.507 309 E N 1.426 121.198 120.200 -0.714 0.000 2.259 309 E HA 0.057 nan 4.350 nan 0.000 0.281 309 E C -1.187 175.061 176.600 -0.586 0.000 1.037 309 E CA 0.507 56.153 56.400 -1.257 0.000 0.854 309 E CB 0.202 28.976 29.700 -1.543 0.000 1.051 309 E HN 0.156 8.165 8.360 -0.584 0.000 0.409 310 N N -0.225 118.309 118.700 -0.276 0.000 2.935 310 N HA 0.082 nan 4.740 nan 0.000 0.248 310 N C -0.235 175.325 175.510 0.082 0.000 1.276 310 N CA -0.605 52.406 53.050 -0.064 0.000 0.906 310 N CB 2.099 40.539 38.487 -0.078 0.000 1.564 310 N HN -0.076 8.219 8.380 -0.141 0.000 0.500 311 I N -0.189 120.405 120.570 0.041 0.000 2.248 311 I HA -0.562 nan 4.170 nan 0.000 0.248 311 I C 0.571 176.726 176.117 0.064 0.000 1.107 311 I CA 4.247 65.566 61.300 0.031 0.000 1.373 311 I CB -0.584 37.422 38.000 0.009 0.000 1.055 311 I HN -0.154 8.061 8.210 0.008 0.000 0.418 312 D N -0.591 119.863 120.400 0.089 0.000 2.149 312 D HA -0.374 nan 4.640 nan 0.000 0.194 312 D C 2.477 178.865 176.300 0.148 0.000 1.001 312 D CA 3.634 57.710 54.000 0.125 0.000 0.849 312 D CB -1.154 39.751 40.800 0.174 0.000 0.939 312 D HN 0.197 8.588 8.370 0.072 0.022 0.449 313 S N -0.581 115.219 115.700 0.167 0.000 2.402 313 S HA -0.215 nan 4.470 nan 0.000 0.229 313 S C 2.215 176.869 174.600 0.090 0.000 1.021 313 S CA 3.490 61.806 58.200 0.193 0.000 0.974 313 S CB -0.127 63.277 63.200 0.340 0.000 0.800 313 S HN -0.589 7.826 8.310 0.176 0.001 0.484 314 I N 1.856 122.374 120.570 -0.088 0.000 2.233 314 I HA -0.413 nan 4.170 nan 0.000 0.243 314 I C 1.354 177.644 176.117 0.289 0.000 1.093 314 I CA 3.204 64.367 61.300 -0.228 0.000 1.380 314 I CB -0.414 37.297 38.000 -0.481 0.000 1.067 314 I HN -0.058 7.986 8.210 -0.047 0.138 0.413 315 R N 0.587 121.269 120.500 0.303 0.000 2.082 315 R HA -0.334 nan 4.340 nan 0.000 0.234 315 R C 2.565 179.066 176.300 0.335 0.000 1.136 315 R CA 4.007 60.352 56.100 0.408 0.000 0.935 315 R CB 0.005 30.459 30.300 0.257 0.000 0.842 315 R HN -0.019 8.367 8.270 0.192 0.000 0.430 316 L N -3.363 118.000 121.223 0.234 0.000 2.156 316 L HA -0.223 nan 4.340 nan 0.000 0.208 316 L C 2.091 179.082 176.870 0.201 0.000 1.095 316 L CA 2.815 57.762 54.840 0.179 0.000 0.770 316 L CB -0.335 41.796 42.059 0.120 0.000 0.914 316 L HN 0.258 8.608 8.230 0.200 0.000 0.439 317 S N 0.468 116.344 115.700 0.293 0.000 2.406 317 S HA -0.293 nan 4.470 nan 0.000 0.228 317 S C 1.962 176.842 174.600 0.466 0.000 1.020 317 S CA 3.247 61.664 58.200 0.361 0.000 0.965 317 S CB -0.386 63.079 63.200 0.441 0.000 0.798 317 S HN -0.415 8.076 8.310 0.301 0.000 0.488 318 F N 4.991 125.151 119.950 0.351 0.000 2.095 318 F HA -0.342 nan 4.527 nan 0.000 0.298 318 F C 0.989 176.741 175.800 -0.079 0.000 1.104 318 F CA 3.478 61.426 58.000 -0.086 0.000 1.232 318 F CB 0.125 38.904 39.000 -0.369 0.000 0.987 318 F HN -0.098 8.624 8.300 0.702 0.000 0.475 319 M N -0.668 119.023 119.600 0.151 0.000 2.106 319 M HA -0.579 nan 4.480 nan 0.000 0.259 319 M C 1.630 177.885 176.300 -0.075 0.000 1.068 319 M CA 4.072 59.395 55.300 0.039 0.000 1.100 319 M CB -0.302 32.358 32.600 0.099 0.000 1.351 319 M HN -0.267 8.215 8.290 0.319 0.000 0.404 320 D N -0.174 120.199 120.400 -0.045 0.000 2.097 320 D HA -0.258 nan 4.640 nan 0.000 0.195 320 D C 2.422 178.647 176.300 -0.126 0.000 0.989 320 D CA 3.275 57.220 54.000 -0.091 0.000 0.827 320 D CB -0.447 40.295 40.800 -0.097 0.000 0.966 320 D HN -0.492 7.809 8.370 0.024 0.084 0.456 321 V N 0.205 120.059 119.914 -0.100 0.000 2.233 321 V HA -0.366 nan 4.120 nan 0.000 0.247 321 V C 2.090 178.093 176.094 -0.152 0.000 1.050 321 V CA 4.329 66.592 62.300 -0.062 0.000 1.010 321 V CB -0.510 31.220 31.823 -0.154 0.000 0.637 321 V HN -0.307 7.845 8.190 -0.064 0.000 0.444 322 V N -4.539 115.145 119.914 -0.384 0.000 2.490 322 V HA -0.387 nan 4.120 nan 0.000 0.250 322 V C 2.015 177.983 176.094 -0.210 0.000 1.061 322 V CA 4.497 66.586 62.300 -0.352 0.000 1.064 322 V CB -1.417 30.122 31.823 -0.474 0.000 0.670 322 V HN 0.142 7.999 8.190 -0.555 0.000 0.461 323 T N 2.863 117.303 114.554 -0.190 0.000 2.777 323 T HA -0.266 nan 4.350 nan 0.000 0.266 323 T C 1.217 175.802 174.700 -0.191 0.000 1.040 323 T CA 4.367 66.374 62.100 -0.154 0.000 1.141 323 T CB -0.437 68.353 68.868 -0.129 0.000 0.868 323 T HN -0.012 8.107 8.240 -0.201 0.000 0.444 324 R N -1.277 119.046 120.500 -0.295 0.000 2.093 324 R HA -0.185 nan 4.340 nan 0.000 0.224 324 R C 2.265 178.200 176.300 -0.609 0.000 1.101 324 R CA 2.943 58.730 56.100 -0.522 0.000 0.979 324 R CB 0.701 30.521 30.300 -0.800 0.000 0.877 324 R HN -0.286 7.819 8.270 -0.275 0.000 0.441 325 Y N -5.758 114.494 120.300 -0.080 0.000 2.444 325 Y HA 0.000 nan 4.550 nan 0.000 0.252 325 Y C -0.172 175.757 175.900 0.049 0.000 1.091 325 Y CA -0.075 58.021 58.100 -0.008 0.000 1.276 325 Y CB 1.766 40.180 38.460 -0.076 0.000 1.170 325 Y HN -0.313 7.860 8.280 -0.178 0.000 0.517 326 G N -0.554 108.264 108.800 0.031 0.000 2.712 326 G HA2 -0.339 nan 3.960 nan 0.000 0.683 326 G HA3 -0.339 nan 3.960 nan 0.000 0.683 326 G C -1.488 173.284 174.900 -0.213 0.000 1.320 326 G CA -0.417 44.649 45.100 -0.055 0.000 0.847 326 G HN -0.427 7.721 8.290 -0.042 0.116 0.553 327 I N 0.669 121.085 120.570 -0.256 0.000 2.330 327 I HA 0.286 nan 4.170 nan 0.000 0.289 327 I C -1.646 174.298 176.117 -0.289 0.000 1.001 327 I CA -2.902 58.126 61.300 -0.453 0.000 1.193 327 I CB 1.652 39.476 38.000 -0.294 0.000 1.345 327 I HN 0.636 8.633 8.210 -0.164 0.115 0.461 328 P HA 0.046 nan 4.420 nan 0.000 0.273 328 P C -0.803 176.497 177.300 0.000 0.000 1.250 328 P CA -0.550 62.502 63.100 -0.079 0.000 0.793 328 P CB 0.663 32.382 31.700 0.031 0.000 1.011 329 E N 0.579 120.808 120.200 0.047 0.000 2.047 329 E HA -0.368 nan 4.350 nan 0.000 0.191 329 E C -0.194 176.478 176.600 0.120 0.000 0.987 329 E CA 2.762 59.201 56.400 0.065 0.000 0.799 329 E CB 0.229 29.962 29.700 0.056 0.000 0.752 329 E HN 0.284 8.669 8.360 0.043 0.000 0.449 330 D N -1.958 118.555 120.400 0.188 0.000 2.514 330 D HA 0.048 nan 4.640 nan 0.000 0.267 330 D C -1.666 174.857 176.300 0.371 0.000 1.165 330 D CA -1.548 52.599 54.000 0.244 0.000 0.958 330 D CB -0.812 40.169 40.800 0.302 0.000 0.992 330 D HN -0.267 8.219 8.370 0.192 0.000 0.506 331 F N 2.210 122.200 119.950 0.067 0.000 2.456 331 F HA 0.018 nan 4.527 nan 0.000 0.358 331 F C -1.216 174.568 175.800 -0.027 0.000 1.095 331 F CA -1.070 56.981 58.000 0.086 0.000 1.216 331 F CB 1.054 40.087 39.000 0.056 0.000 1.125 331 F HN -0.482 8.002 8.300 0.307 0.000 0.549 332 H N 7.546 126.649 119.070 0.055 0.000 2.658 332 H HA 0.516 nan 4.556 nan 0.000 0.337 332 H C -1.547 173.766 175.328 -0.025 0.000 1.009 332 H CA -0.905 55.185 56.048 0.071 0.000 1.231 332 H CB 2.809 32.705 29.762 0.223 0.000 1.508 332 H HN 0.204 8.703 8.280 0.364 0.000 0.517 333 I N 5.189 125.759 120.570 -0.000 0.000 2.378 333 I HA 0.507 nan 4.170 nan 0.000 0.291 333 I C -1.438 174.823 176.117 0.239 0.000 0.992 333 I CA -1.989 59.306 61.300 -0.008 0.000 1.154 333 I CB 0.763 38.629 38.000 -0.222 0.000 1.315 333 I HN 0.925 9.005 8.210 -0.034 0.110 0.448 334 T N 8.869 123.650 114.554 0.379 0.000 2.812 334 T HA 0.595 nan 4.350 nan 0.000 0.282 334 T C -1.650 173.206 174.700 0.260 0.000 0.990 334 T CA -0.479 61.829 62.100 0.347 0.000 0.960 334 T CB 1.576 70.782 68.868 0.562 0.000 0.948 334 T HN 0.297 8.792 8.240 0.426 0.000 0.438 335 I N 7.207 127.826 120.570 0.083 0.000 2.698 335 I HA 0.217 nan 4.170 nan 0.000 0.276 335 I C -2.151 174.134 176.117 0.281 0.000 1.166 335 I CA -1.006 60.415 61.300 0.201 0.000 1.101 335 I CB 1.930 40.059 38.000 0.215 0.000 1.305 335 I HN 0.770 8.916 8.210 -0.107 0.000 0.526 336 D N 5.870 126.415 120.400 0.242 0.000 2.383 336 D HA -0.189 nan 4.640 nan 0.000 0.275 336 D C -0.525 175.950 176.300 0.293 0.000 1.344 336 D CA 1.142 55.295 54.000 0.256 0.000 0.984 336 D CB -0.313 40.591 40.800 0.173 0.000 1.104 336 D HN 0.051 8.533 8.370 0.186 0.000 0.524 337 N N 6.748 125.671 118.700 0.371 0.000 2.275 337 N HA 0.165 nan 4.740 nan 0.000 0.236 337 N C 1.159 176.797 175.510 0.214 0.000 1.154 337 N CA -0.607 52.630 53.050 0.313 0.000 0.866 337 N CB 1.403 40.113 38.487 0.372 0.000 1.093 337 N HN -0.401 8.124 8.380 0.439 0.119 0.515 338 T N 3.583 118.254 114.554 0.195 0.000 2.493 338 T HA -0.378 nan 4.350 nan 0.000 0.256 338 T C 1.217 175.981 174.700 0.107 0.000 1.195 338 T CA 3.892 66.078 62.100 0.143 0.000 1.183 338 T CB -0.577 68.366 68.868 0.124 0.000 0.863 338 T HN -0.029 8.548 8.240 0.214 -0.209 0.418 339 R N 0.931 121.491 120.500 0.099 0.000 2.189 339 R HA 0.056 nan 4.340 nan 0.000 0.223 339 R C 0.758 177.103 176.300 0.076 0.000 1.092 339 R CA 0.321 56.468 56.100 0.077 0.000 0.989 339 R CB -0.397 29.946 30.300 0.071 0.000 0.876 339 R HN 0.373 8.707 8.270 0.106 0.000 0.457 340 G N -3.419 105.440 108.800 0.098 0.000 2.135 340 G HA2 -0.245 nan 3.960 nan 0.000 0.183 340 G HA3 -0.245 nan 3.960 nan 0.000 0.183 340 G C -0.061 174.912 174.900 0.121 0.000 1.004 340 G CA -0.332 44.823 45.100 0.093 0.000 0.677 340 G HN -0.378 7.819 8.290 0.120 0.165 0.512 341 A N -0.487 122.420 122.820 0.146 0.000 2.239 341 A HA 0.041 nan 4.320 nan 0.000 0.209 341 A C -0.625 177.119 177.584 0.268 0.000 1.171 341 A CA 1.627 53.768 52.037 0.173 0.000 0.768 341 A CB -0.684 18.406 19.000 0.150 0.000 0.790 341 A HN 0.166 8.402 8.150 0.144 0.000 0.478 342 A N -5.131 117.863 122.820 0.289 0.000 2.431 342 A HA 0.309 nan 4.320 nan 0.000 0.239 342 A C 0.599 178.374 177.584 0.319 0.000 1.230 342 A CA -0.156 52.128 52.037 0.411 0.000 0.928 342 A CB 0.715 19.980 19.000 0.442 0.000 1.006 342 A HN 0.185 8.712 8.150 0.237 -0.236 0.520 343 N N -0.148 118.666 118.700 0.190 0.000 2.258 343 N HA -0.344 nan 4.740 nan 0.000 0.187 343 N C 1.212 176.766 175.510 0.074 0.000 1.012 343 N CA 3.091 56.200 53.050 0.098 0.000 0.870 343 N CB -0.409 38.108 38.487 0.051 0.000 0.977 343 N HN -0.254 8.100 8.380 0.176 0.132 0.434 344 K N -1.982 118.469 120.400 0.085 0.000 2.076 344 K HA -0.116 nan 4.320 nan 0.000 0.204 344 K C 2.539 179.100 176.600 -0.065 0.000 1.051 344 K CA 2.403 58.665 56.287 -0.042 0.000 0.949 344 K CB -0.088 32.332 32.500 -0.133 0.000 0.726 344 K HN -0.065 8.242 8.250 0.146 0.031 0.443 345 W N -1.323 119.991 121.300 0.022 0.000 2.425 345 W HA -0.221 nan 4.660 nan 0.000 0.277 345 W C 0.865 177.329 176.519 -0.092 0.000 1.231 345 W CA 2.719 60.038 57.345 -0.043 0.000 1.248 345 W CB 0.159 29.590 29.460 -0.048 0.000 1.117 345 W HN -0.620 7.704 8.180 0.377 0.082 0.568 346 L N -5.723 115.600 121.223 0.167 0.000 2.599 346 L HA -0.001 nan 4.340 nan 0.000 0.230 346 L C -0.269 176.607 176.870 0.010 0.000 1.141 346 L CA 0.241 55.127 54.840 0.078 0.000 0.877 346 L CB -0.615 41.491 42.059 0.080 0.000 1.009 346 L HN -0.651 7.667 8.230 0.198 0.030 0.447 347 T N 2.044 116.594 114.554 -0.006 0.000 2.817 347 T HA 0.179 nan 4.350 nan 0.000 0.293 347 T C 0.336 175.010 174.700 -0.044 0.000 0.964 347 T CA 0.433 62.511 62.100 -0.036 0.000 1.085 347 T CB 0.938 69.775 68.868 -0.051 0.000 0.921 347 T HN -0.912 7.276 8.240 0.000 0.052 0.502 348 G N 3.146 111.919 108.800 -0.044 0.000 2.406 348 G HA2 0.024 nan 3.960 nan 0.000 0.251 348 G HA3 0.024 nan 3.960 nan 0.000 0.251 348 G C -0.463 174.404 174.900 -0.054 0.000 1.271 348 G CA -0.300 44.775 45.100 -0.041 0.000 0.859 348 G HN 0.242 8.506 8.290 -0.044 0.000 0.540 349 G N 0.760 109.525 108.800 -0.059 0.000 2.651 349 G HA2 -0.167 nan 3.960 nan 0.000 0.260 349 G HA3 -0.167 nan 3.960 nan 0.000 0.260 349 G C -0.917 173.934 174.900 -0.082 0.000 1.216 349 G CA -0.232 44.814 45.100 -0.089 0.000 0.913 349 G HN -0.091 8.173 8.290 -0.043 0.000 0.535 350 A N 0.716 123.476 122.820 -0.100 0.000 2.409 350 A HA 0.138 nan 4.320 nan 0.000 0.262 350 A C -0.580 176.951 177.584 -0.088 0.000 1.113 350 A CA -1.950 50.038 52.037 -0.081 0.000 0.790 350 A CB 0.570 19.521 19.000 -0.081 0.000 1.046 350 A HN 0.282 8.360 8.150 -0.120 0.000 0.496 351 P HA -0.269 nan 4.420 nan 0.000 0.219 351 P C -0.399 176.873 177.300 -0.046 0.000 1.151 351 P CA 1.993 65.082 63.100 -0.019 0.000 0.850 351 P CB -0.183 31.522 31.700 0.009 0.000 0.784 352 N N -3.842 114.815 118.700 -0.071 0.000 2.389 352 N HA -0.029 nan 4.740 nan 0.000 0.237 352 N C 1.541 176.941 175.510 -0.183 0.000 1.148 352 N CA -0.628 52.370 53.050 -0.087 0.000 0.854 352 N CB -2.038 36.426 38.487 -0.038 0.000 1.115 352 N HN 0.198 8.497 8.380 -0.065 0.042 0.492 353 R N 1.171 121.478 120.500 -0.321 0.000 2.117 353 R HA -0.378 nan 4.340 nan 0.000 0.243 353 R C 0.375 176.244 176.300 -0.718 0.000 1.143 353 R CA 4.104 59.834 56.100 -0.616 0.000 0.968 353 R CB 0.071 29.755 30.300 -1.026 0.000 0.863 353 R HN -0.221 7.776 8.270 -0.259 0.118 0.444 354 Y N -7.096 113.063 120.300 -0.235 0.000 2.699 354 Y HA 0.214 nan 4.550 nan 0.000 0.282 354 Y C -0.414 175.328 175.900 -0.264 0.000 1.058 354 Y CA -2.199 55.731 58.100 -0.282 0.000 1.194 354 Y CB -1.139 37.000 38.460 -0.536 0.000 1.193 354 Y HN -0.517 7.494 8.280 -0.413 0.020 0.562 355 R N -0.574 119.899 120.500 -0.045 0.000 1.242 355 R HA -0.501 nan 4.340 nan 0.000 0.031 355 R C -1.068 175.288 176.300 0.094 0.000 0.958 355 R CA 2.569 58.701 56.100 0.054 0.000 1.982 355 R CB -1.160 29.227 30.300 0.145 0.000 0.179 355 R HN -0.120 7.927 8.270 -0.097 0.164 0.729 356 F N -1.472 118.544 119.950 0.111 0.000 2.506 356 F HA 0.143 nan 4.527 nan 0.000 0.351 356 F C -1.067 174.805 175.800 0.120 0.000 1.136 356 F CA -0.546 57.508 58.000 0.089 0.000 1.298 356 F CB 0.494 39.523 39.000 0.048 0.000 1.145 356 F HN -0.429 7.971 8.300 0.259 0.055 0.593 357 K N 0.832 121.389 120.400 0.262 0.000 2.185 357 K HA 0.228 nan 4.320 nan 0.000 0.271 357 K C -1.035 175.708 176.600 0.238 0.000 1.013 357 K CA -0.359 56.029 56.287 0.169 0.000 0.943 357 K CB 0.441 33.016 32.500 0.125 0.000 0.998 357 K HN -0.038 8.392 8.250 0.299 0.000 0.468 358 V N 1.999 122.021 119.914 0.181 0.000 2.769 358 V HA 0.488 nan 4.120 nan 0.000 0.312 358 V C -0.747 175.429 176.094 0.137 0.000 1.058 358 V CA -2.061 60.372 62.300 0.222 0.000 0.952 358 V CB 1.929 33.904 31.823 0.253 0.000 1.019 358 V HN -0.296 7.965 8.190 0.118 0.000 0.445 359 K N 2.760 123.235 120.400 0.125 0.000 2.276 359 K HA 0.087 nan 4.320 nan 0.000 0.283 359 K C -0.590 176.035 176.600 0.042 0.000 1.044 359 K CA -0.622 55.707 56.287 0.070 0.000 0.944 359 K CB 0.840 33.373 32.500 0.056 0.000 1.012 359 K HN 0.548 8.893 8.250 0.157 0.000 0.472 360 E N 6.185 126.399 120.200 0.022 0.000 1.944 360 E HA -0.144 nan 4.350 nan 0.000 0.272 360 E C -0.740 175.852 176.600 -0.013 0.000 1.195 360 E CA 0.352 56.754 56.400 0.003 0.000 0.926 360 E CB -0.503 29.195 29.700 -0.004 0.000 1.051 360 E HN 0.277 8.651 8.360 0.023 0.000 0.404 361 D N 5.232 125.619 120.400 -0.022 0.000 2.668 361 D HA 0.192 nan 4.640 nan 0.000 0.249 361 D C -1.382 174.880 176.300 -0.064 0.000 1.150 361 D CA -0.993 52.981 54.000 -0.043 0.000 1.090 361 D CB 1.096 41.868 40.800 -0.046 0.000 1.244 361 D HN -0.305 8.056 8.370 -0.014 0.000 0.636 362 D N -2.759 117.584 120.400 -0.095 0.000 2.616 362 D HA 0.224 nan 4.640 nan 0.000 0.238 362 D C -0.976 175.187 176.300 -0.228 0.000 1.354 362 D CA -2.596 51.322 54.000 -0.137 0.000 0.970 362 D CB 1.622 42.349 40.800 -0.122 0.000 1.369 362 D HN -0.086 8.226 8.370 -0.096 0.000 0.585 363 P HA -0.240 nan 4.420 nan 0.000 0.216 363 P C 1.108 177.732 177.300 -1.127 0.000 1.150 363 P CA 1.467 64.226 63.100 -0.568 0.000 0.837 363 P CB 0.499 31.956 31.700 -0.404 0.000 0.786 364 K N -1.906 118.023 120.400 -0.785 0.000 2.113 364 K HA -0.337 nan 4.320 nan 0.000 0.208 364 K C 2.366 178.712 176.600 -0.423 0.000 1.047 364 K CA 3.052 58.972 56.287 -0.611 0.000 0.928 364 K CB -0.509 31.887 32.500 -0.173 0.000 0.716 364 K HN -0.531 7.560 8.250 -0.492 -0.137 0.446 365 G N -2.893 105.723 108.800 -0.307 0.000 2.448 365 G HA2 -0.130 nan 3.960 nan 0.000 0.218 365 G HA3 -0.130 nan 3.960 nan 0.000 0.218 365 G C 0.975 175.781 174.900 -0.157 0.000 1.135 365 G CA 1.670 46.666 45.100 -0.174 0.000 0.784 365 G HN -0.325 7.781 8.290 -0.307 -0.001 0.543 366 L N 1.185 122.267 121.223 -0.236 0.000 2.072 366 L HA -0.264 nan 4.340 nan 0.000 0.205 366 L C 1.921 178.830 176.870 0.064 0.000 1.079 366 L CA 2.393 57.182 54.840 -0.085 0.000 0.752 366 L CB -0.309 41.714 42.059 -0.059 0.000 0.906 366 L HN -0.731 7.146 8.230 -0.365 0.135 0.436 367 F N -1.909 117.919 119.950 -0.202 0.000 2.126 367 F HA -0.321 nan 4.527 nan 0.000 0.299 367 F C 2.441 178.171 175.800 -0.116 0.000 1.096 367 F CA 1.471 59.285 58.000 -0.310 0.000 1.255 367 F CB -1.696 37.006 39.000 -0.498 0.000 0.997 367 F HN -0.033 7.961 8.300 -0.509 0.000 0.479 368 L N -2.722 118.551 121.223 0.083 0.000 2.046 368 L HA -0.346 nan 4.340 nan 0.000 0.208 368 L C 2.467 179.369 176.870 0.053 0.000 1.077 368 L CA 2.882 57.750 54.840 0.046 0.000 0.747 368 L CB -0.560 41.505 42.059 0.009 0.000 0.896 368 L HN -0.808 7.423 8.230 0.018 0.010 0.432 369 L N -2.136 119.115 121.223 0.047 0.000 2.046 369 L HA -0.362 nan 4.340 nan 0.000 0.208 369 L C 1.821 178.736 176.870 0.076 0.000 1.077 369 L CA 2.629 57.496 54.840 0.046 0.000 0.747 369 L CB -0.074 42.002 42.059 0.028 0.000 0.896 369 L HN -0.675 7.494 8.230 0.032 0.081 0.432 370 M N -3.536 116.139 119.600 0.124 0.000 2.279 370 M HA -0.219 nan 4.480 nan 0.000 0.264 370 M C 0.648 177.046 176.300 0.162 0.000 1.062 370 M CA 2.010 57.406 55.300 0.160 0.000 1.099 370 M CB 0.510 33.267 32.600 0.262 0.000 1.394 370 M HN -0.215 8.157 8.290 0.136 0.000 0.426 371 G N -5.214 103.686 108.800 0.166 0.000 2.234 371 G HA2 -0.188 nan 3.960 nan 0.000 0.153 371 G HA3 -0.188 nan 3.960 nan 0.000 0.153 371 G C -1.248 173.771 174.900 0.199 0.000 1.013 371 G CA -0.634 44.559 45.100 0.155 0.000 0.712 371 G HN -0.787 7.465 8.290 0.152 0.129 0.491 372 A N 1.014 123.957 122.820 0.205 0.000 2.328 372 A HA 0.105 nan 4.320 nan 0.000 0.284 372 A C -0.820 176.713 177.584 -0.086 0.000 1.160 372 A CA -0.375 51.697 52.037 0.059 0.000 0.818 372 A CB 0.737 19.749 19.000 0.019 0.000 1.087 372 A HN -0.481 7.792 8.150 0.206 0.000 0.504 373 K N 4.785 125.055 120.400 -0.215 0.000 2.253 373 K HA 0.256 nan 4.320 nan 0.000 0.277 373 K C -0.665 175.708 176.600 -0.377 0.000 1.053 373 K CA -1.274 54.843 56.287 -0.282 0.000 0.892 373 K CB 1.119 33.398 32.500 -0.368 0.000 1.102 373 K HN -0.074 8.011 8.250 -0.276 0.000 0.469 374 M N 3.324 122.693 119.600 -0.384 0.000 2.274 374 M HA 0.277 nan 4.480 nan 0.000 0.344 374 M C -0.385 175.421 176.300 -0.823 0.000 1.161 374 M CA 0.088 55.097 55.300 -0.486 0.000 1.126 374 M CB 1.301 33.708 32.600 -0.321 0.000 1.522 374 M HN 0.443 8.577 8.290 -0.261 0.000 0.461 375 H N 0.732 119.531 119.070 -0.451 0.000 2.771 375 H HA 0.275 nan 4.556 nan 0.000 0.361 375 H C -1.315 173.714 175.328 -0.498 0.000 1.108 375 H CA -0.493 55.376 56.048 -0.297 0.000 1.201 375 H CB 3.091 32.829 29.762 -0.041 0.000 1.681 375 H HN 0.428 8.397 8.280 -0.518 0.000 0.534 376 W N 0.995 122.436 121.300 0.234 0.000 2.570 376 W HA 0.115 nan 4.660 nan 0.000 0.410 376 W C -0.783 175.843 176.519 0.179 0.000 0.889 376 W CA -0.850 56.611 57.345 0.194 0.000 2.386 376 W CB -0.006 29.535 29.460 0.135 0.000 1.228 376 W HN 0.657 9.001 8.180 0.274 0.000 0.692 377 T N -6.596 108.143 114.554 0.308 0.000 2.696 377 T HA 0.290 nan 4.350 nan 0.000 0.291 377 T C -0.772 174.060 174.700 0.221 0.000 1.095 377 T CA -2.061 60.184 62.100 0.241 0.000 1.026 377 T CB 2.881 71.869 68.868 0.201 0.000 1.390 377 T HN -0.607 7.738 8.240 0.278 0.062 0.513 378 S N -1.544 114.268 115.700 0.187 0.000 2.558 378 S HA 0.076 nan 4.470 nan 0.000 0.217 378 S C -0.630 174.117 174.600 0.245 0.000 0.975 378 S CA 0.804 59.125 58.200 0.201 0.000 0.912 378 S CB 0.737 64.025 63.200 0.146 0.000 0.776 378 S HN 0.204 8.611 8.310 0.162 0.000 0.526 379 V N -5.729 114.286 119.914 0.170 0.000 3.113 379 V HA 0.694 nan 4.120 nan 0.000 0.316 379 V C -1.178 174.862 176.094 -0.089 0.000 1.125 379 V CA -2.118 60.245 62.300 0.105 0.000 1.026 379 V CB 3.188 35.053 31.823 0.069 0.000 1.080 379 V HN -0.851 7.380 8.190 0.144 0.045 0.444 380 V N 2.307 122.061 119.914 -0.266 0.000 2.315 380 V HA 0.397 nan 4.120 nan 0.000 0.265 380 V C 0.292 176.147 176.094 -0.398 0.000 1.019 380 V CA -1.072 60.911 62.300 -0.529 0.000 0.824 380 V CB -0.306 30.924 31.823 -0.989 0.000 1.072 380 V HN 0.416 8.398 8.190 -0.163 0.110 0.448 381 A N 7.617 130.308 122.820 -0.215 0.000 1.915 381 A HA -0.305 nan 4.320 nan 0.000 0.220 381 A C 1.732 179.185 177.584 -0.218 0.000 1.198 381 A CA 3.413 55.356 52.037 -0.156 0.000 0.647 381 A CB -0.674 18.283 19.000 -0.072 0.000 0.825 381 A HN 0.487 8.548 8.150 -0.148 0.000 0.456 382 G N -2.816 105.839 108.800 -0.242 0.000 2.462 382 G HA2 -0.216 nan 3.960 nan 0.000 0.220 382 G HA3 -0.216 nan 3.960 nan 0.000 0.220 382 G C 0.585 175.247 174.900 -0.397 0.000 1.121 382 G CA 1.203 46.152 45.100 -0.252 0.000 0.758 382 G HN 0.280 8.436 8.290 -0.209 0.008 0.559 383 K N -1.108 118.889 120.400 -0.671 0.000 2.367 383 K HA 0.204 nan 4.320 nan 0.000 0.195 383 K C 0.137 176.318 176.600 -0.698 0.000 1.060 383 K CA -1.040 54.661 56.287 -0.975 0.000 1.022 383 K CB 1.186 32.321 32.500 -2.275 0.000 0.894 383 K HN -0.406 7.269 8.250 -0.695 0.158 0.540 384 G N -2.656 105.872 108.800 -0.453 0.000 2.141 384 G HA2 -0.313 nan 3.960 nan 0.000 0.242 384 G HA3 -0.313 nan 3.960 nan 0.000 0.242 384 G C -0.300 174.593 174.900 -0.011 0.000 0.982 384 G CA 0.312 45.304 45.100 -0.179 0.000 0.662 384 G HN -0.285 7.628 8.290 -0.445 0.110 0.527 385 W N 0.030 121.230 121.300 -0.166 0.000 2.283 385 W HA 0.240 nan 4.660 nan 0.000 0.341 385 W C -0.189 176.312 176.519 -0.030 0.000 1.206 385 W CA -2.094 55.186 57.345 -0.109 0.000 1.294 385 W CB 0.504 29.750 29.460 -0.356 0.000 1.154 385 W HN -0.461 7.438 8.180 -0.403 0.039 0.613 386 G N -1.152 107.883 108.800 0.391 0.000 3.462 386 G HA2 -0.122 nan 3.960 nan 0.000 0.168 386 G HA3 -0.122 nan 3.960 nan 0.000 0.168 386 G C -0.678 174.390 174.900 0.280 0.000 1.220 386 G CA 0.648 45.922 45.100 0.291 0.000 0.862 386 G HN 0.274 8.847 8.290 0.471 0.000 0.812 387 Q N 1.920 121.872 119.800 0.254 0.000 3.035 387 Q HA 0.248 nan 4.340 nan 0.000 0.354 387 Q C -0.363 175.609 176.000 -0.046 0.000 1.247 387 Q CA -1.850 54.006 55.803 0.090 0.000 1.068 387 Q CB -2.254 26.499 28.738 0.024 0.000 1.424 387 Q HN -0.111 8.341 8.270 0.303 0.000 0.486 388 A N 2.520 125.357 122.820 0.029 0.000 1.884 388 A HA -0.383 nan 4.320 nan 0.000 0.219 388 A C -1.181 176.236 177.584 -0.279 0.000 1.197 388 A CA 3.579 55.472 52.037 -0.240 0.000 0.637 388 A CB 0.071 19.126 19.000 0.091 0.000 0.827 388 A HN -0.405 7.822 8.150 0.223 0.057 0.450 389 K N -2.363 117.963 120.400 -0.124 0.000 2.130 389 K HA 0.370 nan 4.320 nan 0.000 0.268 389 K C -2.757 173.797 176.600 -0.078 0.000 0.983 389 K CA -4.162 52.057 56.287 -0.114 0.000 0.893 389 K CB 1.077 33.537 32.500 -0.067 0.000 1.066 389 K HN -0.295 7.927 8.250 -0.047 -0.000 0.450 390 P HA -0.031 nan 4.420 nan 0.000 0.272 390 P C -0.613 176.708 177.300 0.034 0.000 1.240 390 P CA -0.426 62.682 63.100 0.013 0.000 0.791 390 P CB 1.208 32.971 31.700 0.104 0.000 0.978 391 V N -3.119 116.832 119.914 0.061 0.000 2.229 391 V HA -0.177 nan 4.120 nan 0.000 0.243 391 V C 0.721 176.816 176.094 0.003 0.000 1.042 391 V CA 1.860 64.181 62.300 0.035 0.000 1.000 391 V CB -0.756 31.095 31.823 0.045 0.000 0.637 391 V HN -0.060 8.181 8.190 0.085 0.000 0.446 392 E N 1.345 121.537 120.200 -0.012 0.000 2.299 392 E HA 0.022 nan 4.350 nan 0.000 0.272 392 E C 1.237 177.734 176.600 -0.172 0.000 1.043 392 E CA -0.575 55.722 56.400 -0.171 0.000 0.895 392 E CB 0.176 29.610 29.700 -0.444 0.000 1.011 392 E HN -0.166 8.240 8.360 0.076 0.000 0.432 393 R N 7.997 128.417 120.500 -0.134 0.000 2.170 393 R HA -0.323 nan 4.340 nan 0.000 0.242 393 R C 1.441 177.682 176.300 -0.098 0.000 1.145 393 R CA 2.885 58.930 56.100 -0.090 0.000 0.984 393 R CB -0.091 30.168 30.300 -0.070 0.000 0.869 393 R HN 0.752 8.950 8.270 -0.120 0.000 0.455 394 A N -0.861 121.828 122.820 -0.220 0.000 1.978 394 A HA -0.192 nan 4.320 nan 0.000 0.220 394 A C 1.524 179.151 177.584 0.073 0.000 1.170 394 A CA 2.558 54.483 52.037 -0.186 0.000 0.636 394 A CB -0.540 18.207 19.000 -0.422 0.000 0.810 394 A HN -0.579 7.555 8.150 -0.299 -0.164 0.448 395 F N -6.021 114.028 119.950 0.165 0.000 2.789 395 F HA 0.060 nan 4.527 nan 0.000 0.300 395 F C -0.146 175.795 175.800 0.235 0.000 1.132 395 F CA -1.162 57.006 58.000 0.280 0.000 1.404 395 F CB -0.198 38.903 39.000 0.168 0.000 1.114 395 F HN -0.531 7.485 8.300 -0.261 0.128 0.584 396 G N -3.059 105.860 108.800 0.199 0.000 2.671 396 G HA2 0.280 nan 3.960 nan 0.000 0.275 396 G HA3 0.280 nan 3.960 nan 0.000 0.275 396 G C 0.487 175.260 174.900 -0.211 0.000 1.368 396 G CA -1.352 43.732 45.100 -0.026 0.000 1.044 396 G HN -0.720 7.463 8.290 0.136 0.188 0.543 397 V N -3.734 115.982 119.914 -0.330 0.000 2.568 397 V HA -0.272 nan 4.120 nan 0.000 0.253 397 V C 2.260 178.030 176.094 -0.540 0.000 1.072 397 V CA 2.412 64.393 62.300 -0.531 0.000 1.084 397 V CB -0.904 30.707 31.823 -0.353 0.000 0.676 397 V HN 0.689 8.725 8.190 -0.257 0.000 0.469 398 G N 1.312 109.931 108.800 -0.303 0.000 2.448 398 G HA2 -0.304 nan 3.960 nan 0.000 0.219 398 G HA3 -0.304 nan 3.960 nan 0.000 0.219 398 G C 1.100 175.892 174.900 -0.181 0.000 1.127 398 G CA 1.619 46.583 45.100 -0.228 0.000 0.766 398 G HN 0.302 8.433 8.290 -0.206 0.035 0.552 399 G N 0.655 109.401 108.800 -0.090 0.000 2.498 399 G HA2 -0.182 nan 3.960 nan 0.000 0.219 399 G HA3 -0.182 nan 3.960 nan 0.000 0.219 399 G C 0.937 175.915 174.900 0.130 0.000 1.119 399 G CA 0.894 46.074 45.100 0.134 0.000 0.766 399 G HN -0.162 7.942 8.290 -0.091 0.131 0.552 400 L N -0.531 120.554 121.223 -0.229 0.000 2.599 400 L HA -0.138 nan 4.340 nan 0.000 0.230 400 L C 0.635 177.465 176.870 -0.066 0.000 1.141 400 L CA 0.463 55.172 54.840 -0.218 0.000 0.877 400 L CB -0.470 41.230 42.059 -0.599 0.000 1.009 400 L HN -0.499 7.292 8.230 -0.444 0.172 0.447 401 E N 0.552 120.711 120.200 -0.068 0.000 2.106 401 E HA -0.386 nan 4.350 nan 0.000 0.192 401 E C 1.159 177.804 176.600 0.076 0.000 0.984 401 E CA 3.650 60.103 56.400 0.088 0.000 0.806 401 E CB 0.052 29.822 29.700 0.117 0.000 0.750 401 E HN -0.374 7.848 8.360 -0.122 0.065 0.458 402 E N -2.076 118.109 120.200 -0.024 0.000 2.285 402 E HA -0.208 nan 4.350 nan 0.000 0.194 402 E C 1.454 177.885 176.600 -0.281 0.000 0.997 402 E CA 2.220 58.503 56.400 -0.195 0.000 0.845 402 E CB -0.506 28.990 29.700 -0.340 0.000 0.782 402 E HN -0.321 8.036 8.360 -0.005 0.000 0.491 403 Y N -4.173 116.154 120.300 0.046 0.000 2.509 403 Y HA -0.007 nan 4.550 nan 0.000 0.270 403 Y C 0.046 176.016 175.900 0.116 0.000 1.103 403 Y CA 2.128 60.270 58.100 0.070 0.000 1.278 403 Y CB 1.086 39.577 38.460 0.052 0.000 1.087 403 Y HN -0.495 7.862 8.280 0.173 0.026 0.542 404 V N -1.487 118.569 119.914 0.236 0.000 3.050 404 V HA -0.166 nan 4.120 nan 0.000 0.223 404 V C 1.987 178.249 176.094 0.279 0.000 1.162 404 V CA 2.027 64.451 62.300 0.206 0.000 1.247 404 V CB 0.208 32.151 31.823 0.198 0.000 1.125 404 V HN -0.667 7.652 8.190 0.215 0.000 0.508 405 D N 1.127 121.748 120.400 0.368 0.000 2.133 405 D HA -0.208 nan 4.640 nan 0.000 0.195 405 D C 1.790 178.228 176.300 0.230 0.000 0.997 405 D CA 2.918 57.189 54.000 0.451 0.000 0.840 405 D CB -0.240 40.907 40.800 0.579 0.000 0.947 405 D HN -0.138 8.460 8.370 0.380 0.000 0.452 406 K N -4.461 115.962 120.400 0.038 0.000 2.459 406 K HA -0.031 nan 4.320 nan 0.000 0.193 406 K C 0.028 176.594 176.600 -0.057 0.000 1.030 406 K CA -0.283 55.892 56.287 -0.186 0.000 1.026 406 K CB 0.047 32.425 32.500 -0.203 0.000 0.809 406 K HN -0.371 7.936 8.250 0.096 0.000 0.504 407 H N 3.772 122.830 119.070 -0.021 0.000 3.140 407 H HA -0.062 nan 4.556 nan 0.000 0.316 407 H C -0.680 174.653 175.328 0.008 0.000 0.986 407 H CA 0.477 56.528 56.048 0.004 0.000 1.397 407 H CB 0.623 30.414 29.762 0.048 0.000 1.377 407 H HN -0.587 7.626 8.280 0.212 0.194 0.585 408 P HA -0.416 nan 4.420 nan 0.000 0.217 408 P C 0.549 177.940 177.300 0.151 0.000 1.162 408 P CA 3.026 66.121 63.100 -0.008 0.000 0.901 408 P CB -0.073 31.563 31.700 -0.106 0.000 0.793 409 A N -4.067 118.961 122.820 0.345 0.000 1.986 409 A HA -0.167 nan 4.320 nan 0.000 0.220 409 A C 1.673 179.385 177.584 0.213 0.000 1.171 409 A CA 2.504 54.702 52.037 0.269 0.000 0.640 409 A CB -0.422 18.737 19.000 0.266 0.000 0.811 409 A HN -0.170 8.336 8.150 0.593 0.000 0.451 410 L N -4.329 117.041 121.223 0.244 0.000 2.628 410 L HA 0.121 nan 4.340 nan 0.000 0.229 410 L C 0.740 177.753 176.870 0.239 0.000 1.137 410 L CA -0.836 54.150 54.840 0.243 0.000 0.909 410 L CB -0.737 41.498 42.059 0.294 0.000 1.137 410 L HN -0.205 8.062 8.230 0.297 0.142 0.470 411 A N 0.280 123.208 122.820 0.180 0.000 1.948 411 A HA -0.280 nan 4.320 nan 0.000 0.220 411 A C 1.573 179.287 177.584 0.216 0.000 1.177 411 A CA 3.265 55.396 52.037 0.156 0.000 0.636 411 A CB -0.730 18.324 19.000 0.090 0.000 0.815 411 A HN -0.016 8.039 8.150 0.162 0.192 0.449 412 G N -4.493 104.431 108.800 0.207 0.000 2.464 412 G HA2 -0.127 nan 3.960 nan 0.000 0.217 412 G HA3 -0.127 nan 3.960 nan 0.000 0.217 412 G C 0.076 175.187 174.900 0.351 0.000 1.138 412 G CA 0.541 45.776 45.100 0.225 0.000 0.793 412 G HN 0.269 8.649 8.290 0.183 0.020 0.539 413 A N 0.013 123.038 122.820 0.342 0.000 2.147 413 A HA 0.086 nan 4.320 nan 0.000 0.211 413 A C -0.036 177.687 177.584 0.232 0.000 1.160 413 A CA -0.276 51.976 52.037 0.359 0.000 0.781 413 A CB 0.437 19.588 19.000 0.251 0.000 0.842 413 A HN -0.757 7.564 8.150 0.286 0.000 0.475 414 Y N 0.555 120.947 120.300 0.154 0.000 2.805 414 Y HA -0.455 nan 4.550 nan 0.000 0.337 414 Y C -0.666 175.266 175.900 0.054 0.000 1.252 414 Y CA 1.930 60.082 58.100 0.086 0.000 1.515 414 Y CB 0.893 39.423 38.460 0.118 0.000 1.305 414 Y HN -0.462 8.069 8.280 0.418 0.000 0.600 415 T N -0.193 113.945 114.554 -0.693 0.000 2.966 415 T HA 0.183 nan 4.350 nan 0.000 0.254 415 T C 0.315 174.701 174.700 -0.524 0.000 0.961 415 T CA -0.569 61.267 62.100 -0.440 0.000 0.915 415 T CB 2.483 71.098 68.868 -0.422 0.000 1.186 415 T HN 0.383 7.964 8.240 -1.098 0.000 0.505 416 G N 3.553 111.664 108.800 -1.147 0.000 2.760 416 G HA2 -0.178 nan 3.960 nan 0.000 0.246 416 G HA3 -0.178 nan 3.960 nan 0.000 0.246 416 G C -2.321 172.406 174.900 -0.289 0.000 1.359 416 G CA -0.539 44.231 45.100 -0.550 0.000 0.861 416 G HN -0.785 6.370 8.290 -1.892 0.000 0.541 417 P HA -0.033 nan 4.420 nan 0.000 0.237 417 P C -1.646 175.615 177.300 -0.066 0.000 1.723 417 P CA -0.478 62.576 63.100 -0.077 0.000 0.882 417 P CB -1.313 30.379 31.700 -0.013 0.000 1.810 418 N N 0.802 119.451 118.700 -0.085 0.000 2.439 418 N HA 0.242 nan 4.740 nan 0.000 0.243 418 N C -0.599 174.878 175.510 -0.055 0.000 1.088 418 N CA -1.994 51.031 53.050 -0.043 0.000 0.940 418 N CB -0.717 37.762 38.487 -0.013 0.000 1.180 418 N HN -0.614 7.602 8.380 -0.135 0.084 0.505 419 P HA -0.239 nan 4.420 nan 0.000 0.213 419 P C -0.207 177.074 177.300 -0.032 0.000 1.170 419 P CA 1.621 64.693 63.100 -0.046 0.000 0.902 419 P CB 0.415 32.098 31.700 -0.029 0.000 0.789 420 Q N -1.500 118.295 119.800 -0.008 0.000 2.553 420 Q HA 0.129 nan 4.340 nan 0.000 0.221 420 Q C -1.299 174.725 176.000 0.039 0.000 1.219 420 Q CA -0.708 55.102 55.803 0.012 0.000 0.955 420 Q CB -1.166 27.579 28.738 0.012 0.000 1.399 420 Q HN 0.144 8.410 8.270 -0.006 0.000 0.551 421 A N 3.769 126.629 122.820 0.065 0.000 2.304 421 A HA 0.238 nan 4.320 nan 0.000 0.314 421 A C -0.906 176.815 177.584 0.229 0.000 1.187 421 A CA -0.153 51.976 52.037 0.154 0.000 0.810 421 A CB 1.327 20.415 19.000 0.148 0.000 1.183 421 A HN -0.366 7.810 8.150 0.044 0.000 0.487 422 K N 5.137 125.640 120.400 0.172 0.000 2.363 422 K HA 0.322 nan 4.320 nan 0.000 0.289 422 K C -1.587 175.005 176.600 -0.014 0.000 1.063 422 K CA -2.265 54.077 56.287 0.091 0.000 0.967 422 K CB -1.281 31.241 32.500 0.038 0.000 0.987 422 K HN 0.337 8.682 8.250 0.158 0.000 0.473 423 P HA -0.232 nan 4.420 nan 0.000 0.217 423 P C 0.836 177.955 177.300 -0.301 0.000 1.150 423 P CA 2.083 64.955 63.100 -0.379 0.000 0.832 423 P CB 0.161 31.868 31.700 0.012 0.000 0.787 424 D N -3.473 116.847 120.400 -0.133 0.000 2.116 424 D HA -0.283 nan 4.640 nan 0.000 0.193 424 D C 1.914 178.135 176.300 -0.132 0.000 0.998 424 D CA 2.987 56.926 54.000 -0.102 0.000 0.836 424 D CB -1.130 39.635 40.800 -0.058 0.000 0.951 424 D HN 0.490 8.795 8.370 -0.078 0.017 0.449 425 N N -1.179 117.434 118.700 -0.144 0.000 2.223 425 N HA -0.211 nan 4.740 nan 0.000 0.185 425 N C 1.298 176.615 175.510 -0.322 0.000 1.016 425 N CA 1.925 54.857 53.050 -0.197 0.000 0.863 425 N CB -0.133 38.249 38.487 -0.175 0.000 0.983 425 N HN -0.318 7.993 8.380 -0.115 0.000 0.429 426 Y N -0.869 119.203 120.300 -0.382 0.000 2.470 426 Y HA -0.010 nan 4.550 nan 0.000 0.302 426 Y C 0.482 176.220 175.900 -0.270 0.000 1.194 426 Y CA -0.572 57.288 58.100 -0.401 0.000 1.271 426 Y CB -0.473 37.482 38.460 -0.842 0.000 1.092 426 Y HN -0.508 7.479 8.280 -0.264 0.134 0.513 427 G N 0.432 109.163 108.800 -0.115 0.000 2.511 427 G HA2 -0.478 nan 3.960 nan 0.000 0.216 427 G HA3 -0.478 nan 3.960 nan 0.000 0.216 427 G C 0.706 175.593 174.900 -0.022 0.000 1.218 427 G CA 2.305 47.370 45.100 -0.059 0.000 0.788 427 G HN -0.578 7.537 8.290 -0.150 0.084 0.560 428 D N -0.506 119.870 120.400 -0.040 0.000 2.312 428 D HA -0.087 nan 4.640 nan 0.000 0.211 428 D C 1.653 177.957 176.300 0.007 0.000 0.964 428 D CA 2.365 56.355 54.000 -0.018 0.000 0.877 428 D CB -0.295 40.485 40.800 -0.033 0.000 0.924 428 D HN 0.231 8.559 8.370 -0.070 0.000 0.515 429 R N -1.946 118.561 120.500 0.011 0.000 2.246 429 R HA 0.030 nan 4.340 nan 0.000 0.199 429 R C 0.171 176.588 176.300 0.196 0.000 0.984 429 R CA 0.124 56.276 56.100 0.087 0.000 1.015 429 R CB 0.193 30.507 30.300 0.024 0.000 0.930 429 R HN -0.110 7.990 8.270 -0.024 0.156 0.475 430 A N 0.090 123.020 122.820 0.182 0.000 2.565 430 A HA -0.086 nan 4.320 nan 0.000 0.237 430 A C -0.369 177.297 177.584 0.138 0.000 1.053 430 A CA 0.707 52.856 52.037 0.187 0.000 0.755 430 A CB 0.742 19.827 19.000 0.141 0.000 0.980 430 A HN -0.582 7.604 8.150 0.125 0.039 0.506 431 V N 3.103 123.101 119.914 0.141 0.000 2.834 431 V HA 0.148 nan 4.120 nan 0.000 0.301 431 V C -0.915 175.225 176.094 0.077 0.000 1.066 431 V CA -0.959 61.413 62.300 0.121 0.000 1.052 431 V CB 2.806 34.726 31.823 0.162 0.000 1.021 431 V HN -0.121 8.163 8.190 0.155 0.000 0.480 432 D N 4.245 124.678 120.400 0.055 0.000 2.425 432 D HA -0.010 nan 4.640 nan 0.000 0.247 432 D C 0.389 176.671 176.300 -0.031 0.000 1.147 432 D CA 0.756 54.755 54.000 -0.003 0.000 0.879 432 D CB 1.151 41.950 40.800 -0.001 0.000 1.179 432 D HN 0.061 8.471 8.370 0.067 0.000 0.456 433 A N 6.576 129.287 122.820 -0.182 0.000 1.884 433 A HA -0.457 nan 4.320 nan 0.000 0.219 433 A C 1.650 179.107 177.584 -0.212 0.000 1.197 433 A CA 3.721 55.556 52.037 -0.336 0.000 0.637 433 A CB -0.250 18.098 19.000 -1.088 0.000 0.827 433 A HN -0.100 7.916 8.150 -0.224 0.000 0.450 434 E N -2.427 117.646 120.200 -0.212 0.000 2.118 434 E HA -0.372 nan 4.350 nan 0.000 0.195 434 E C 2.246 178.865 176.600 0.031 0.000 0.992 434 E CA 3.177 59.562 56.400 -0.025 0.000 0.804 434 E CB -0.576 29.138 29.700 0.024 0.000 0.741 434 E HN 0.146 8.417 8.360 -0.275 -0.076 0.458 435 L N -0.262 120.981 121.223 0.034 0.000 2.056 435 L HA -0.251 nan 4.340 nan 0.000 0.207 435 L C 1.141 178.051 176.870 0.067 0.000 1.078 435 L CA 2.771 57.641 54.840 0.050 0.000 0.749 435 L CB -0.306 41.789 42.059 0.060 0.000 0.901 435 L HN -0.580 7.671 8.230 0.012 -0.014 0.433 436 F N 0.442 120.382 119.950 -0.016 0.000 2.102 436 F HA -0.419 nan 4.527 nan 0.000 0.298 436 F C 1.388 177.204 175.800 0.026 0.000 1.105 436 F CA 4.100 62.100 58.000 0.001 0.000 1.239 436 F CB 0.043 39.058 39.000 0.025 0.000 0.991 436 F HN -0.195 8.160 8.300 0.226 0.080 0.474 437 L N -1.830 119.428 121.223 0.059 0.000 2.012 437 L HA -0.614 nan 4.340 nan 0.000 0.210 437 L C 1.774 178.629 176.870 -0.024 0.000 1.073 437 L CA 3.482 58.344 54.840 0.038 0.000 0.748 437 L CB -0.676 41.502 42.059 0.198 0.000 0.891 437 L HN 0.309 8.669 8.230 0.218 0.000 0.431 438 K N -1.324 119.072 120.400 -0.007 0.000 2.032 438 K HA -0.418 nan 4.320 nan 0.000 0.209 438 K C 2.213 178.760 176.600 -0.088 0.000 1.048 438 K CA 3.791 60.073 56.287 -0.008 0.000 0.927 438 K CB -0.198 32.304 32.500 0.004 0.000 0.712 438 K HN -0.420 7.841 8.250 0.018 0.000 0.441 439 T N 2.907 117.344 114.554 -0.195 0.000 2.684 439 T HA -0.285 nan 4.350 nan 0.000 0.267 439 T C 2.074 176.593 174.700 -0.302 0.000 1.036 439 T CA 4.663 66.565 62.100 -0.330 0.000 1.148 439 T CB -0.565 68.058 68.868 -0.408 0.000 0.863 439 T HN -0.103 7.963 8.240 -0.174 0.070 0.436 440 L N 0.858 121.838 121.223 -0.405 0.000 1.989 440 L HA -0.463 nan 4.340 nan 0.000 0.211 440 L C 1.183 177.944 176.870 -0.181 0.000 1.071 440 L CA 3.330 57.954 54.840 -0.360 0.000 0.749 440 L CB -0.506 41.288 42.059 -0.442 0.000 0.890 440 L HN 0.334 8.072 8.230 -0.515 0.183 0.431 441 A N -2.314 120.511 122.820 0.010 0.000 1.917 441 A HA -0.457 nan 4.320 nan 0.000 0.219 441 A C 2.149 179.757 177.584 0.040 0.000 1.182 441 A CA 3.289 55.433 52.037 0.179 0.000 0.633 441 A CB -1.005 18.160 19.000 0.275 0.000 0.819 441 A HN 0.245 8.409 8.150 0.023 0.000 0.448 442 E N -2.046 118.152 120.200 -0.002 0.000 2.107 442 E HA -0.328 nan 4.350 nan 0.000 0.191 442 E C 2.711 179.311 176.600 -0.000 0.000 0.982 442 E CA 2.390 58.798 56.400 0.013 0.000 0.809 442 E CB -0.024 29.691 29.700 0.025 0.000 0.756 442 E HN -0.384 7.876 8.360 -0.028 0.084 0.459 443 G N 0.208 108.990 108.800 -0.031 0.000 2.459 443 G HA2 -0.343 nan 3.960 nan 0.000 0.217 443 G HA3 -0.343 nan 3.960 nan 0.000 0.217 443 G C 1.346 176.163 174.900 -0.139 0.000 1.183 443 G CA 2.290 47.403 45.100 0.022 0.000 0.776 443 G HN 0.242 8.294 8.290 -0.081 0.189 0.552 444 V N 2.905 122.653 119.914 -0.277 0.000 2.287 444 V HA -0.428 nan 4.120 nan 0.000 0.248 444 V C 2.105 178.072 176.094 -0.212 0.000 1.053 444 V CA 3.904 65.960 62.300 -0.407 0.000 1.027 444 V CB -0.917 30.453 31.823 -0.754 0.000 0.646 444 V HN -0.066 7.949 8.190 -0.292 0.000 0.447 445 A N -1.278 121.474 122.820 -0.113 0.000 1.986 445 A HA -0.380 nan 4.320 nan 0.000 0.220 445 A C 2.195 179.740 177.584 -0.065 0.000 1.171 445 A CA 3.187 55.207 52.037 -0.029 0.000 0.640 445 A CB -0.648 18.369 19.000 0.029 0.000 0.811 445 A HN -0.378 7.709 8.150 -0.106 0.000 0.451 446 M N -3.218 116.310 119.600 -0.120 0.000 2.288 446 M HA -0.301 nan 4.480 nan 0.000 0.266 446 M C 1.750 177.802 176.300 -0.413 0.000 1.072 446 M CA 3.256 58.448 55.300 -0.181 0.000 1.132 446 M CB 0.193 32.756 32.600 -0.062 0.000 1.386 446 M HN -0.518 7.596 8.290 -0.111 0.110 0.432 447 F N 1.651 121.132 119.950 -0.782 0.000 2.102 447 F HA -0.500 nan 4.527 nan 0.000 0.298 447 F C 1.530 177.106 175.800 -0.374 0.000 1.105 447 F CA 4.407 61.929 58.000 -0.797 0.000 1.239 447 F CB 0.204 38.819 39.000 -0.642 0.000 0.991 447 F HN -0.302 7.668 8.300 -0.395 0.094 0.474 448 N N -0.832 117.895 118.700 0.045 0.000 2.381 448 N HA -0.278 nan 4.740 nan 0.000 0.182 448 N C 0.986 176.444 175.510 -0.088 0.000 1.025 448 N CA 3.025 56.113 53.050 0.063 0.000 0.888 448 N CB -0.551 37.986 38.487 0.084 0.000 0.965 448 N HN -0.012 8.408 8.380 0.068 0.000 0.438 449 A N -2.575 120.158 122.820 -0.145 0.000 2.115 449 A HA 0.124 nan 4.320 nan 0.000 0.211 449 A C -0.087 177.390 177.584 -0.180 0.000 1.169 449 A CA -0.468 51.493 52.037 -0.127 0.000 0.787 449 A CB 0.382 19.341 19.000 -0.069 0.000 0.858 449 A HN -0.961 6.902 8.150 -0.167 0.187 0.474 450 R N 0.707 121.053 120.500 -0.256 0.000 2.537 450 R HA -0.141 nan 4.340 nan 0.000 0.281 450 R C 0.101 176.238 176.300 -0.271 0.000 0.988 450 R CA 0.522 56.487 56.100 -0.225 0.000 1.077 450 R CB 0.835 31.004 30.300 -0.218 0.000 0.932 450 R HN -0.413 7.665 8.270 -0.321 0.000 0.409 451 T N -1.212 113.237 114.554 -0.175 0.000 2.833 451 T HA 0.102 nan 4.350 nan 0.000 0.292 451 T C 0.367 174.970 174.700 -0.161 0.000 1.031 451 T CA -0.834 61.169 62.100 -0.162 0.000 0.937 451 T CB 0.379 69.188 68.868 -0.098 0.000 1.256 451 T HN -0.241 7.924 8.240 -0.124 0.000 0.551 452 G N 0.317 109.043 108.800 -0.124 0.000 2.323 452 G HA2 -0.429 nan 3.960 nan 0.000 0.292 452 G HA3 -0.429 nan 3.960 nan 0.000 0.292 452 G C -0.002 174.829 174.900 -0.115 0.000 1.040 452 G CA 0.453 45.496 45.100 -0.096 0.000 0.942 452 G HN 0.061 8.289 8.290 -0.103 0.000 0.506 453 R N -0.555 119.835 120.500 -0.183 0.000 2.248 453 R HA -0.024 nan 4.340 nan 0.000 0.328 453 R C 0.125 176.369 176.300 -0.093 0.000 1.067 453 R CA -2.382 53.576 56.100 -0.236 0.000 0.924 453 R CB -0.125 29.869 30.300 -0.510 0.000 1.013 453 R HN -0.750 7.407 8.270 -0.188 0.000 0.454 454 E N 3.248 123.502 120.200 0.089 0.000 2.482 454 E HA -0.191 nan 4.350 nan 0.000 0.200 454 E C -0.388 176.278 176.600 0.110 0.000 1.147 454 E CA 0.820 57.318 56.400 0.164 0.000 0.912 454 E CB -1.489 28.394 29.700 0.305 0.000 0.938 454 E HN 0.424 8.915 8.360 0.219 0.000 0.519 455 T N -3.526 110.977 114.554 -0.086 0.000 2.862 455 T HA 0.196 nan 4.350 nan 0.000 0.276 455 T C 0.629 175.297 174.700 -0.053 0.000 0.974 455 T CA -2.187 59.846 62.100 -0.112 0.000 0.966 455 T CB 2.470 71.180 68.868 -0.262 0.000 1.072 455 T HN -0.522 7.520 8.240 -0.145 0.110 0.538 456 E N 1.707 121.877 120.200 -0.049 0.000 2.017 456 E HA -0.265 nan 4.350 nan 0.000 0.193 456 E C 1.564 178.138 176.600 -0.043 0.000 0.997 456 E CA 3.165 59.544 56.400 -0.035 0.000 0.804 456 E CB -0.362 29.316 29.700 -0.036 0.000 0.757 456 E HN 0.513 8.839 8.360 -0.056 0.000 0.448 457 M N -1.875 117.688 119.600 -0.061 0.000 2.110 457 M HA -0.222 nan 4.480 nan 0.000 0.257 457 M C 2.403 178.682 176.300 -0.035 0.000 1.071 457 M CA 2.448 57.717 55.300 -0.052 0.000 1.096 457 M CB -0.876 31.684 32.600 -0.066 0.000 1.300 457 M HN -0.262 7.980 8.290 -0.080 0.000 0.411 458 C N -4.105 115.174 119.300 -0.035 0.000 2.450 458 C HA -0.096 nan 4.460 nan 0.000 0.279 458 C C 1.092 176.057 174.990 -0.041 0.000 1.335 458 C CA 1.471 60.466 59.018 -0.038 0.000 1.749 458 C CB -0.499 27.203 27.740 -0.064 0.000 1.963 458 C HN -0.455 7.748 8.230 -0.044 0.000 0.501 459 G N -0.052 108.726 108.800 -0.037 0.000 2.356 459 G HA2 -0.430 nan 3.960 nan 0.000 0.296 459 G HA3 -0.430 nan 3.960 nan 0.000 0.296 459 G C 0.065 174.950 174.900 -0.025 0.000 1.022 459 G CA 0.459 45.544 45.100 -0.025 0.000 0.961 459 G HN -0.041 7.997 8.290 -0.039 0.228 0.510 460 G N -2.392 106.389 108.800 -0.031 0.000 2.366 460 G HA2 -0.377 nan 3.960 nan 0.000 0.299 460 G HA3 -0.377 nan 3.960 nan 0.000 0.299 460 G C -0.827 174.050 174.900 -0.038 0.000 1.020 460 G CA 0.254 45.336 45.100 -0.031 0.000 1.026 460 G HN -0.229 8.039 8.290 -0.037 0.000 0.512 461 K N -2.307 118.062 120.400 -0.052 0.000 3.130 461 K HA 0.099 nan 4.320 nan 0.000 0.201 461 K C -0.974 175.591 176.600 -0.060 0.000 1.858 461 K CA -0.082 56.177 56.287 -0.047 0.000 1.442 461 K CB 1.125 33.605 32.500 -0.033 0.000 2.171 461 K HN -0.624 7.588 8.250 -0.063 0.000 0.617 462 L N -0.146 121.039 121.223 -0.063 0.000 2.400 462 L HA 0.377 nan 4.340 nan 0.000 0.264 462 L C -1.081 175.718 176.870 -0.118 0.000 1.061 462 L CA -1.556 53.245 54.840 -0.066 0.000 0.799 462 L CB 1.732 43.771 42.059 -0.034 0.000 1.240 462 L HN -0.425 7.769 8.230 -0.060 0.000 0.461 463 S N -1.930 113.704 115.700 -0.110 0.000 2.690 463 S HA 0.410 nan 4.470 nan 0.000 0.291 463 S C 1.301 175.867 174.600 -0.056 0.000 1.138 463 S CA -1.050 57.032 58.200 -0.196 0.000 1.013 463 S CB 2.670 65.776 63.200 -0.158 0.000 1.053 463 S HN 0.176 8.781 8.310 -0.065 -0.333 0.539 464 F N 1.388 121.240 119.950 -0.163 0.000 2.154 464 F HA -0.324 nan 4.527 nan 0.000 0.301 464 F C 1.926 177.702 175.800 -0.040 0.000 1.087 464 F CA 2.252 60.171 58.000 -0.135 0.000 1.274 464 F CB -0.930 37.963 39.000 -0.179 0.000 1.009 464 F HN 0.901 8.896 8.300 -0.508 0.000 0.485 465 D N -1.296 119.188 120.400 0.139 0.000 2.144 465 D HA -0.276 nan 4.640 nan 0.000 0.199 465 D C 2.384 178.768 176.300 0.140 0.000 0.984 465 D CA 3.670 57.745 54.000 0.126 0.000 0.834 465 D CB -0.756 40.083 40.800 0.066 0.000 0.955 465 D HN -0.125 8.285 8.370 0.071 0.003 0.465 466 D N 0.035 120.484 120.400 0.081 0.000 2.092 466 D HA -0.244 nan 4.640 nan 0.000 0.193 466 D C 2.601 178.945 176.300 0.073 0.000 0.994 466 D CA 3.138 57.174 54.000 0.061 0.000 0.828 466 D CB -0.155 40.656 40.800 0.019 0.000 0.963 466 D HN -0.435 7.851 8.370 0.049 0.114 0.450 467 V N -3.361 116.601 119.914 0.080 0.000 2.515 467 V HA -0.255 nan 4.120 nan 0.000 0.250 467 V C 1.383 177.519 176.094 0.069 0.000 1.058 467 V CA 3.470 65.804 62.300 0.056 0.000 1.064 467 V CB -1.008 30.837 31.823 0.038 0.000 0.675 467 V HN -0.421 7.822 8.190 0.088 0.000 0.461 468 F N 2.252 122.198 119.950 -0.007 0.000 2.113 468 F HA -0.371 nan 4.527 nan 0.000 0.297 468 F C 1.406 177.229 175.800 0.039 0.000 1.103 468 F CA 4.288 62.276 58.000 -0.020 0.000 1.248 468 F CB 0.597 39.553 39.000 -0.073 0.000 0.999 468 F HN -0.021 8.433 8.300 0.256 0.000 0.475 469 E N -0.831 119.476 120.200 0.179 0.000 2.085 469 E HA -0.513 nan 4.350 nan 0.000 0.194 469 E C 2.448 179.054 176.600 0.011 0.000 0.994 469 E CA 3.388 59.861 56.400 0.121 0.000 0.801 469 E CB -0.406 29.375 29.700 0.135 0.000 0.743 469 E HN 0.162 8.675 8.360 0.256 0.000 0.453 470 R N -1.122 119.375 120.500 -0.005 0.000 2.061 470 R HA -0.302 nan 4.340 nan 0.000 0.230 470 R C 2.350 178.606 176.300 -0.074 0.000 1.140 470 R CA 2.965 59.048 56.100 -0.028 0.000 0.940 470 R CB 0.029 30.320 30.300 -0.014 0.000 0.839 470 R HN -0.510 7.769 8.270 0.024 0.005 0.429 471 E N -2.958 117.173 120.200 -0.115 0.000 2.106 471 E HA -0.228 nan 4.350 nan 0.000 0.192 471 E C 2.589 179.065 176.600 -0.206 0.000 0.984 471 E CA 2.099 58.414 56.400 -0.141 0.000 0.806 471 E CB -0.098 29.520 29.700 -0.137 0.000 0.750 471 E HN -0.035 8.157 8.360 -0.103 0.107 0.458 472 Y N 0.937 120.912 120.300 -0.542 0.000 2.256 472 Y HA -0.367 nan 4.550 nan 0.000 0.288 472 Y C 1.339 177.076 175.900 -0.271 0.000 1.155 472 Y CA 2.989 60.738 58.100 -0.585 0.000 1.203 472 Y CB -0.241 37.592 38.460 -1.044 0.000 0.980 472 Y HN 0.423 8.326 8.280 -0.442 0.111 0.530 473 A N -2.107 120.576 122.820 -0.229 0.000 2.121 473 A HA -0.151 nan 4.320 nan 0.000 0.218 473 A C 0.998 178.460 177.584 -0.203 0.000 1.154 473 A CA 2.194 54.105 52.037 -0.209 0.000 0.679 473 A CB -0.769 18.180 19.000 -0.085 0.000 0.795 473 A HN -0.200 7.844 8.150 -0.138 0.024 0.458 474 R N -4.720 115.674 120.500 -0.177 0.000 2.276 474 R HA 0.069 nan 4.340 nan 0.000 0.196 474 R C 0.289 176.503 176.300 -0.142 0.000 0.961 474 R CA 0.059 56.085 56.100 -0.124 0.000 1.024 474 R CB 0.299 30.557 30.300 -0.070 0.000 0.940 474 R HN -0.416 7.582 8.270 -0.179 0.164 0.480 475 T N 1.933 116.350 114.554 -0.229 0.000 2.913 475 T HA 0.055 nan 4.350 nan 0.000 0.287 475 T C -0.591 173.968 174.700 -0.234 0.000 1.008 475 T CA 0.148 62.120 62.100 -0.213 0.000 1.067 475 T CB 0.826 69.541 68.868 -0.255 0.000 0.996 475 T HN -0.567 7.310 8.240 -0.324 0.169 0.513 476 I N 4.733 125.218 120.570 -0.142 0.000 2.362 476 I HA 0.290 nan 4.170 nan 0.000 0.289 476 I C -1.690 174.369 176.117 -0.097 0.000 0.994 476 I CA -0.605 60.625 61.300 -0.117 0.000 1.158 476 I CB 1.479 39.437 38.000 -0.070 0.000 1.315 476 I HN 0.108 8.262 8.210 -0.094 0.000 0.451 477 V N 0.577 120.430 119.914 -0.102 0.000 3.102 477 V HA 0.642 nan 4.120 nan 0.000 0.312 477 V C -1.155 174.905 176.094 -0.057 0.000 1.135 477 V CA -2.716 59.540 62.300 -0.073 0.000 1.022 477 V CB 2.657 34.457 31.823 -0.039 0.000 1.056 477 V HN 0.069 8.189 8.190 -0.117 0.000 0.436 478 R N 0.387 120.850 120.500 -0.060 0.000 2.637 478 R HA 0.427 nan 4.340 nan 0.000 0.291 478 R C -1.285 174.982 176.300 -0.055 0.000 0.963 478 R CA -1.493 54.578 56.100 -0.049 0.000 0.901 478 R CB 3.718 33.992 30.300 -0.043 0.000 1.160 478 R HN 0.368 8.486 8.270 -0.080 0.104 0.457 479 K N 4.017 124.391 120.400 -0.042 0.000 2.201 479 K HA 0.307 nan 4.320 nan 0.000 0.278 479 K C -1.701 174.868 176.600 -0.051 0.000 1.027 479 K CA -2.956 53.302 56.287 -0.048 0.000 0.909 479 K CB -0.348 32.130 32.500 -0.037 0.000 1.062 479 K HN 0.203 8.432 8.250 -0.035 0.000 0.465 480 P HA 0.054 nan 4.420 nan 0.000 0.268 480 P C -0.829 176.441 177.300 -0.049 0.000 1.208 480 P CA -0.039 63.031 63.100 -0.049 0.000 0.777 480 P CB 0.470 32.139 31.700 -0.052 0.000 0.875 481 T N -1.687 112.841 114.554 -0.044 0.000 2.754 481 T HA 0.108 nan 4.350 nan 0.000 0.286 481 T C 1.174 175.829 174.700 -0.076 0.000 0.997 481 T CA -1.288 60.781 62.100 -0.052 0.000 0.982 481 T CB 1.589 70.431 68.868 -0.044 0.000 1.027 481 T HN 0.087 8.642 8.240 -0.035 -0.336 0.529 482 E N 0.446 120.591 120.200 -0.092 0.000 2.049 482 E HA -0.387 nan 4.350 nan 0.000 0.198 482 E C 2.175 178.664 176.600 -0.186 0.000 1.007 482 E CA 4.073 60.388 56.400 -0.141 0.000 0.809 482 E CB -0.189 29.424 29.700 -0.146 0.000 0.749 482 E HN 0.473 8.787 8.360 -0.076 0.000 0.450 483 E N -2.369 117.737 120.200 -0.156 0.000 2.106 483 E HA -0.254 nan 4.350 nan 0.000 0.192 483 E C 2.521 179.058 176.600 -0.105 0.000 0.984 483 E CA 2.859 59.171 56.400 -0.146 0.000 0.806 483 E CB -0.635 29.012 29.700 -0.089 0.000 0.750 483 E HN 0.208 8.494 8.360 -0.123 0.000 0.458 484 Q N -0.742 119.016 119.800 -0.071 0.000 2.152 484 Q HA -0.337 nan 4.340 nan 0.000 0.206 484 Q C 2.586 178.565 176.000 -0.035 0.000 0.985 484 Q CA 2.972 58.755 55.803 -0.034 0.000 0.863 484 Q CB -0.140 28.591 28.738 -0.013 0.000 0.904 484 Q HN -0.451 7.700 8.270 -0.069 0.078 0.422 485 K N -0.939 119.416 120.400 -0.075 0.000 2.007 485 K HA -0.261 nan 4.320 nan 0.000 0.206 485 K C 2.781 179.315 176.600 -0.110 0.000 1.047 485 K CA 2.971 59.211 56.287 -0.079 0.000 0.937 485 K CB -0.158 32.278 32.500 -0.106 0.000 0.718 485 K HN -0.563 7.617 8.250 -0.095 0.013 0.438 486 R N -0.383 119.999 120.500 -0.196 0.000 2.117 486 R HA -0.332 nan 4.340 nan 0.000 0.243 486 R C 3.107 179.320 176.300 -0.144 0.000 1.143 486 R CA 2.973 58.935 56.100 -0.230 0.000 0.968 486 R CB -0.252 29.863 30.300 -0.308 0.000 0.863 486 R HN -0.586 7.549 8.270 -0.226 0.000 0.444 487 M N -1.646 117.882 119.600 -0.120 0.000 2.358 487 M HA -0.222 nan 4.480 nan 0.000 0.264 487 M C 2.158 178.427 176.300 -0.052 0.000 1.064 487 M CA 1.504 56.741 55.300 -0.104 0.000 1.093 487 M CB -0.909 31.647 32.600 -0.072 0.000 1.401 487 M HN -0.058 8.149 8.290 -0.112 0.016 0.440 488 L N -3.325 117.892 121.223 -0.011 0.000 2.554 488 L HA -0.131 nan 4.340 nan 0.000 0.226 488 L C 0.005 176.879 176.870 0.007 0.000 1.137 488 L CA 0.030 54.903 54.840 0.054 0.000 0.863 488 L CB -0.543 41.593 42.059 0.128 0.000 0.985 488 L HN -0.191 7.876 8.230 -0.022 0.149 0.451 489 L N -1.826 119.362 121.223 -0.057 0.000 2.479 489 L HA 0.116 nan 4.340 nan 0.000 0.249 489 L C -0.827 175.932 176.870 -0.185 0.000 1.178 489 L CA -0.818 53.950 54.840 -0.119 0.000 0.811 489 L CB 0.836 42.842 42.059 -0.090 0.000 1.187 489 L HN -0.382 7.602 8.230 -0.070 0.204 0.480 490 L N -1.285 119.696 121.223 -0.403 0.000 2.326 490 L HA 0.267 nan 4.340 nan 0.000 0.278 490 L C -1.747 175.010 176.870 -0.188 0.000 1.092 490 L CA -2.339 52.265 54.840 -0.393 0.000 0.810 490 L CB -0.423 41.225 42.059 -0.685 0.000 1.153 490 L HN 0.056 7.933 8.230 -0.589 0.000 0.439 491 P HA 0.348 nan 4.420 nan 0.000 0.291 491 P C -1.832 175.635 177.300 0.278 0.000 1.378 491 P CA -1.078 62.096 63.100 0.124 0.000 0.853 491 P CB -0.321 31.397 31.700 0.030 0.000 1.002 492 A N 5.787 128.859 122.820 0.420 0.000 2.371 492 A HA 0.158 nan 4.320 nan 0.000 0.257 492 A C -0.442 177.272 177.584 0.216 0.000 1.089 492 A CA -1.131 51.155 52.037 0.414 0.000 0.794 492 A CB 0.787 20.000 19.000 0.355 0.000 1.029 492 A HN 0.909 9.314 8.150 0.425 0.000 0.488 493 E N 1.569 121.890 120.200 0.201 0.000 2.415 493 E HA -0.212 nan 4.350 nan 0.000 0.263 493 E C -0.166 176.478 176.600 0.073 0.000 0.995 493 E CA -0.117 56.355 56.400 0.120 0.000 0.915 493 E CB 0.434 30.205 29.700 0.118 0.000 0.951 493 E HN -0.127 8.394 8.360 0.268 0.000 0.449 494 A N 4.703 127.546 122.820 0.038 0.000 2.581 494 A HA -0.113 nan 4.320 nan 0.000 0.257 494 A C -0.613 176.962 177.584 -0.015 0.000 1.022 494 A CA 1.086 53.120 52.037 -0.004 0.000 0.812 494 A CB 0.031 19.030 19.000 -0.001 0.000 0.918 494 A HN 0.176 8.352 8.150 0.043 0.000 0.516 495 V N -1.855 118.017 119.914 -0.070 0.000 2.427 495 V HA 0.262 nan 4.120 nan 0.000 0.286 495 V C -0.811 175.249 176.094 -0.057 0.000 1.034 495 V CA -2.297 59.976 62.300 -0.045 0.000 0.893 495 V CB 1.445 33.246 31.823 -0.036 0.000 0.982 495 V HN 0.147 8.259 8.190 -0.130 0.000 0.452 496 N N 5.098 123.800 118.700 0.003 0.000 2.431 496 N HA 0.124 nan 4.740 nan 0.000 0.265 496 N C 0.056 175.593 175.510 0.044 0.000 1.184 496 N CA 0.534 53.590 53.050 0.011 0.000 0.943 496 N CB 0.907 39.409 38.487 0.025 0.000 1.080 496 N HN 0.218 8.612 8.380 0.024 0.000 0.477 497 V N 5.173 125.102 119.914 0.025 0.000 2.775 497 V HA 0.245 nan 4.120 nan 0.000 0.299 497 V C 0.016 176.159 176.094 0.081 0.000 1.062 497 V CA -0.698 61.655 62.300 0.087 0.000 1.063 497 V CB 0.460 32.314 31.823 0.051 0.000 0.994 497 V HN 0.309 8.394 8.190 -0.016 0.096 0.483 498 S N 6.680 122.444 115.700 0.107 0.000 2.693 498 S HA 0.355 nan 4.470 nan 0.000 0.276 498 S C 1.032 175.674 174.600 0.071 0.000 1.192 498 S CA -1.131 57.114 58.200 0.075 0.000 0.994 498 S CB 1.986 65.228 63.200 0.068 0.000 1.012 498 S HN 0.309 8.710 8.310 0.151 0.000 0.550 499 R N 1.149 121.679 120.500 0.050 0.000 2.139 499 R HA -0.209 nan 4.340 nan 0.000 0.243 499 R C 1.039 177.376 176.300 0.061 0.000 1.145 499 R CA 2.515 58.642 56.100 0.045 0.000 0.976 499 R CB -1.359 28.959 30.300 0.030 0.000 0.866 499 R HN 0.709 9.003 8.270 0.041 0.000 0.449 500 K N -2.614 117.827 120.400 0.069 0.000 2.504 500 K HA -0.041 nan 4.320 nan 0.000 0.195 500 K C 0.419 177.136 176.600 0.196 0.000 1.036 500 K CA -0.708 55.633 56.287 0.089 0.000 0.984 500 K CB -0.285 32.233 32.500 0.029 0.000 0.788 500 K HN -0.218 8.042 8.250 0.057 0.025 0.488 501 G N 0.068 108.977 108.800 0.181 0.000 2.303 501 G HA2 -0.356 nan 3.960 nan 0.000 0.260 501 G HA3 -0.356 nan 3.960 nan 0.000 0.260 501 G C -1.902 173.193 174.900 0.325 0.000 1.106 501 G CA 0.244 45.474 45.100 0.217 0.000 0.900 501 G HN 0.127 8.307 8.290 0.132 0.189 0.495 502 E N -3.141 117.229 120.200 0.282 0.000 2.408 502 E HA 1.094 nan 4.350 nan 0.000 0.275 502 E C -2.453 174.332 176.600 0.309 0.000 0.935 502 E CA -2.800 53.754 56.400 0.257 0.000 0.775 502 E CB 3.719 33.502 29.700 0.137 0.000 1.277 502 E HN -0.776 7.715 8.360 0.220 0.000 0.455 503 F N -4.466 115.546 119.950 0.103 0.000 2.645 503 F HA 0.539 nan 4.527 nan 0.000 0.310 503 F C -1.930 173.933 175.800 0.104 0.000 1.102 503 F CA -1.601 56.444 58.000 0.077 0.000 0.952 503 F CB 2.417 41.444 39.000 0.046 0.000 1.326 503 F HN 0.481 8.635 8.300 -0.244 0.000 0.456 504 T N 0.791 115.453 114.554 0.179 0.000 2.918 504 T HA 0.751 nan 4.350 nan 0.000 0.286 504 T C -0.549 174.213 174.700 0.103 0.000 1.026 504 T CA -0.654 61.484 62.100 0.064 0.000 1.031 504 T CB 1.333 70.219 68.868 0.029 0.000 1.046 504 T HN 0.242 8.622 8.240 0.234 0.000 0.479 505 L N 3.850 125.093 121.223 0.034 0.000 2.504 505 L HA 0.284 nan 4.340 nan 0.000 0.265 505 L C -1.427 175.432 176.870 -0.018 0.000 0.975 505 L CA -0.406 54.384 54.840 -0.083 0.000 0.864 505 L CB 3.201 45.107 42.059 -0.255 0.000 1.212 505 L HN 0.889 9.119 8.230 -0.000 0.000 0.416 506 K N 4.740 125.181 120.400 0.069 0.000 2.166 506 K HA 0.014 nan 4.320 nan 0.000 0.273 506 K C -0.616 176.158 176.600 0.291 0.000 1.095 506 K CA -0.430 55.943 56.287 0.144 0.000 0.985 506 K CB -1.232 31.351 32.500 0.139 0.000 1.172 506 K HN 0.264 8.556 8.250 0.069 0.000 0.401 507 V N 7.089 127.153 119.914 0.250 0.000 2.370 507 V HA 0.068 nan 4.120 nan 0.000 0.257 507 V C -0.697 175.544 176.094 0.245 0.000 1.064 507 V CA 0.083 62.591 62.300 0.346 0.000 0.975 507 V CB -1.509 30.465 31.823 0.252 0.000 1.067 507 V HN 0.153 8.433 8.190 0.150 0.000 0.485 508 G N 5.698 114.643 108.800 0.241 0.000 3.392 508 G HA2 0.378 nan 3.960 nan 0.000 0.185 508 G HA3 0.378 nan 3.960 nan 0.000 0.185 508 G C -0.971 174.025 174.900 0.161 0.000 1.206 508 G CA -0.497 44.705 45.100 0.169 0.000 0.776 508 G HN 0.481 8.844 8.290 0.286 0.099 0.697 509 G N 1.193 110.050 108.800 0.095 0.000 2.629 509 G HA2 -0.309 nan 3.960 nan 0.000 0.313 509 G HA3 -0.309 nan 3.960 nan 0.000 0.313 509 G C 0.375 175.344 174.900 0.116 0.000 1.217 509 G CA 1.293 46.420 45.100 0.046 0.000 0.994 509 G HN -0.083 8.255 8.290 0.081 0.000 0.549 510 S N 3.620 119.407 115.700 0.144 0.000 2.593 510 S HA -0.009 nan 4.470 nan 0.000 0.217 510 S C 0.079 174.968 174.600 0.480 0.000 0.966 510 S CA 1.451 59.828 58.200 0.295 0.000 0.914 510 S CB 0.866 64.210 63.200 0.240 0.000 0.776 510 S HN -0.184 8.161 8.310 0.059 0.000 0.523 511 L N 0.708 122.152 121.223 0.368 0.000 2.304 511 L HA 0.165 nan 4.340 nan 0.000 0.268 511 L C -1.162 175.841 176.870 0.221 0.000 1.010 511 L CA -1.487 53.532 54.840 0.298 0.000 0.813 511 L CB 2.340 44.549 42.059 0.250 0.000 1.315 511 L HN -0.357 7.983 8.230 0.307 0.074 0.445 512 K N 0.145 120.632 120.400 0.145 0.000 2.366 512 K HA -0.176 nan 4.320 nan 0.000 0.279 512 K C 0.204 176.869 176.600 0.107 0.000 1.098 512 K CA 0.171 56.530 56.287 0.120 0.000 1.087 512 K CB -1.412 31.122 32.500 0.056 0.000 0.901 512 K HN 0.120 8.407 8.250 0.061 0.000 0.463 513 G N 1.276 110.142 108.800 0.112 0.000 2.195 513 G HA2 -0.201 nan 3.960 nan 0.000 0.264 513 G HA3 -0.201 nan 3.960 nan 0.000 0.264 513 G C -1.371 173.574 174.900 0.074 0.000 1.148 513 G CA 0.259 45.419 45.100 0.100 0.000 1.023 513 G HN 0.037 8.399 8.290 0.119 0.000 0.429 514 A N 4.681 127.547 122.820 0.077 0.000 2.593 514 A HA 0.331 nan 4.320 nan 0.000 0.290 514 A C -2.590 175.017 177.584 0.039 0.000 1.126 514 A CA -0.649 51.414 52.037 0.044 0.000 0.695 514 A CB 3.213 22.231 19.000 0.029 0.000 1.290 514 A HN 0.509 8.608 8.150 0.104 0.113 0.414 515 K N -0.697 119.703 120.400 -0.002 0.000 2.626 515 K HA 0.249 nan 4.320 nan 0.000 0.223 515 K C -1.758 174.789 176.600 -0.089 0.000 0.992 515 K CA -1.216 55.059 56.287 -0.020 0.000 1.024 515 K CB 0.776 33.268 32.500 -0.013 0.000 1.225 515 K HN 0.179 8.418 8.250 -0.018 0.000 0.498 516 N N 5.870 124.491 118.700 -0.132 0.000 2.498 516 N HA 0.164 nan 4.740 nan 0.000 0.287 516 N C -1.864 173.382 175.510 -0.441 0.000 1.097 516 N CA -1.121 51.728 53.050 -0.335 0.000 0.973 516 N CB 1.501 39.721 38.487 -0.444 0.000 1.153 516 N HN -0.205 8.134 8.380 -0.069 0.000 0.472 517 V N 0.961 120.527 119.914 -0.581 0.000 2.588 517 V HA 0.583 nan 4.120 nan 0.000 0.304 517 V C -1.488 174.155 176.094 -0.750 0.000 1.042 517 V CA -0.934 61.071 62.300 -0.491 0.000 0.877 517 V CB 1.534 33.203 31.823 -0.258 0.000 0.996 517 V HN 0.146 8.002 8.190 -0.558 0.000 0.425 518 Y N 3.875 123.786 120.300 -0.649 0.000 2.446 518 Y HA 0.712 nan 4.550 nan 0.000 0.338 518 Y C -1.795 173.877 175.900 -0.381 0.000 1.055 518 Y CA -2.429 55.300 58.100 -0.618 0.000 1.101 518 Y CB 2.686 40.539 38.460 -1.012 0.000 1.221 518 Y HN 0.731 8.604 8.280 -0.678 0.000 0.460 519 Y N 3.194 123.414 120.300 -0.134 0.000 2.492 519 Y HA 0.450 nan 4.550 nan 0.000 0.346 519 Y C -2.923 172.978 175.900 0.002 0.000 0.997 519 Y CA -1.651 56.420 58.100 -0.048 0.000 1.025 519 Y CB 4.317 42.737 38.460 -0.066 0.000 1.263 519 Y HN 0.104 8.415 8.280 0.051 0.000 0.454 520 N N 5.447 123.667 118.700 -0.799 0.000 2.616 520 N HA 0.315 nan 4.740 nan 0.000 0.281 520 N C 0.410 175.511 175.510 -0.681 0.000 1.145 520 N CA -0.578 52.036 53.050 -0.727 0.000 0.919 520 N CB 1.525 39.842 38.487 -0.283 0.000 1.509 520 N HN -0.123 7.922 8.380 -0.560 0.000 0.537 521 M N 4.323 123.483 119.600 -0.733 0.000 2.622 521 M HA -0.594 nan 4.480 nan 0.000 0.257 521 M C 1.258 177.467 176.300 -0.152 0.000 1.047 521 M CA 4.894 60.020 55.300 -0.290 0.000 1.054 521 M CB -0.285 32.231 32.600 -0.139 0.000 1.295 521 M HN 0.468 8.231 8.290 -0.877 0.000 0.462 522 A N -2.375 120.353 122.820 -0.154 0.000 1.884 522 A HA -0.332 nan 4.320 nan 0.000 0.219 522 A C 2.016 179.544 177.584 -0.093 0.000 1.197 522 A CA 2.717 54.686 52.037 -0.113 0.000 0.637 522 A CB -0.817 18.100 19.000 -0.137 0.000 0.827 522 A HN -0.297 7.744 8.150 -0.182 0.000 0.450 523 L N -2.905 118.253 121.223 -0.108 0.000 2.054 523 L HA -0.531 nan 4.340 nan 0.000 0.220 523 L C 1.615 178.476 176.870 -0.015 0.000 1.081 523 L CA 2.826 57.630 54.840 -0.059 0.000 0.780 523 L CB -0.407 41.643 42.059 -0.016 0.000 0.893 523 L HN -0.223 7.917 8.230 -0.150 0.000 0.438 524 M N -2.554 117.052 119.600 0.010 0.000 2.315 524 M HA -0.469 nan 4.480 nan 0.000 0.264 524 M C 1.413 177.725 176.300 0.019 0.000 1.075 524 M CA 3.348 58.674 55.300 0.045 0.000 1.093 524 M CB 0.109 32.764 32.600 0.091 0.000 1.251 524 M HN -0.512 7.764 8.290 -0.010 0.009 0.449 525 N N -1.775 116.931 118.700 0.010 0.000 2.272 525 N HA -0.203 nan 4.740 nan 0.000 0.185 525 N C 0.501 176.005 175.510 -0.009 0.000 1.014 525 N CA 1.471 54.522 53.050 0.002 0.000 0.870 525 N CB -0.146 38.341 38.487 -0.000 0.000 0.975 525 N HN -0.547 7.839 8.380 0.011 0.000 0.433 526 A N 0.469 123.276 122.820 -0.022 0.000 2.483 526 A HA -0.012 nan 4.320 nan 0.000 0.238 526 A C 0.539 178.109 177.584 -0.022 0.000 1.070 526 A CA -0.225 51.793 52.037 -0.031 0.000 0.770 526 A CB 0.219 19.187 19.000 -0.054 0.000 1.008 526 A HN -0.063 8.044 8.150 -0.027 0.027 0.497 527 G N 1.519 110.307 108.800 -0.021 0.000 3.008 527 G HA2 0.006 nan 3.960 nan 0.000 0.272 527 G HA3 0.006 nan 3.960 nan 0.000 0.272 527 G C -0.940 173.949 174.900 -0.017 0.000 0.764 527 G CA 0.107 45.198 45.100 -0.014 0.000 2.029 527 G HN 0.139 8.416 8.290 -0.023 0.000 0.587 528 V N -0.739 119.163 119.914 -0.019 0.000 2.638 528 V HA 0.406 nan 4.120 nan 0.000 0.306 528 V C -1.721 174.364 176.094 -0.015 0.000 1.052 528 V CA -1.621 60.665 62.300 -0.024 0.000 0.885 528 V CB 1.371 33.167 31.823 -0.045 0.000 0.999 528 V HN -0.556 7.579 8.190 -0.015 0.046 0.424 529 K N 3.736 124.128 120.400 -0.014 0.000 2.286 529 K HA 0.202 nan 4.320 nan 0.000 0.203 529 K C -1.210 175.380 176.600 -0.016 0.000 1.078 529 K CA 0.782 57.065 56.287 -0.006 0.000 0.957 529 K CB 0.795 33.295 32.500 -0.001 0.000 1.018 529 K HN 0.464 8.704 8.250 -0.017 0.000 0.484 530 K N -3.174 117.209 120.400 -0.029 0.000 2.267 530 K HA 0.639 nan 4.320 nan 0.000 0.246 530 K C -1.829 174.722 176.600 -0.081 0.000 0.954 530 K CA -1.009 55.249 56.287 -0.048 0.000 0.824 530 K CB 3.263 35.747 32.500 -0.027 0.000 1.167 530 K HN -0.846 7.389 8.250 -0.025 0.000 0.431 531 V N 0.920 120.750 119.914 -0.140 0.000 2.925 531 V HA 0.589 nan 4.120 nan 0.000 0.311 531 V C -2.158 173.844 176.094 -0.155 0.000 1.104 531 V CA -2.037 60.156 62.300 -0.178 0.000 0.954 531 V CB 4.636 36.253 31.823 -0.343 0.000 1.022 531 V HN 0.189 8.285 8.190 -0.157 0.000 0.427 532 V N 7.135 127.020 119.914 -0.049 0.000 2.350 532 V HA 0.475 nan 4.120 nan 0.000 0.276 532 V C -0.943 175.195 176.094 0.073 0.000 1.028 532 V CA -1.154 61.158 62.300 0.020 0.000 0.860 532 V CB 0.661 32.529 31.823 0.074 0.000 0.990 532 V HN 0.716 8.797 8.190 -0.002 0.108 0.453 533 V N 8.848 128.780 119.914 0.030 0.000 2.509 533 V HA 0.332 nan 4.120 nan 0.000 0.284 533 V C -1.081 175.190 176.094 0.295 0.000 1.047 533 V CA -0.601 61.761 62.300 0.103 0.000 0.952 533 V CB 0.777 32.575 31.823 -0.041 0.000 0.988 533 V HN 0.448 8.638 8.190 -0.000 0.000 0.469 534 R N 5.194 125.926 120.500 0.386 0.000 2.409 534 R HA 0.859 nan 4.340 nan 0.000 0.313 534 R C -1.289 175.279 176.300 0.447 0.000 0.953 534 R CA -1.256 55.054 56.100 0.351 0.000 0.849 534 R CB 1.560 32.014 30.300 0.257 0.000 1.171 534 R HN 0.801 9.215 8.270 0.413 0.104 0.458 535 F N 1.142 121.187 119.950 0.157 0.000 2.764 535 F HA 0.629 nan 4.527 nan 0.000 0.347 535 F C -2.730 173.134 175.800 0.105 0.000 1.151 535 F CA -3.322 54.758 58.000 0.134 0.000 1.021 535 F CB 2.393 41.433 39.000 0.067 0.000 1.438 535 F HN 0.413 8.715 8.300 0.002 0.000 0.516 536 D N -2.151 118.322 120.400 0.122 0.000 2.736 536 D HA 0.510 nan 4.640 nan 0.000 0.243 536 D C -1.175 175.241 176.300 0.193 0.000 1.304 536 D CA -3.467 50.542 54.000 0.015 0.000 0.934 536 D CB 2.369 43.205 40.800 0.060 0.000 1.382 536 D HN 0.193 8.778 8.370 0.358 0.000 0.571 537 P HA -0.326 nan 4.420 nan 0.000 0.218 537 P C 0.511 177.904 177.300 0.155 0.000 1.152 537 P CA 2.184 65.395 63.100 0.184 0.000 0.857 537 P CB 0.411 32.173 31.700 0.104 0.000 0.787 538 Q N -5.387 114.493 119.800 0.133 0.000 2.369 538 Q HA -0.196 nan 4.340 nan 0.000 0.206 538 Q C 1.232 177.322 176.000 0.150 0.000 0.963 538 Q CA 2.024 57.907 55.803 0.133 0.000 0.894 538 Q CB -0.029 28.777 28.738 0.114 0.000 0.965 538 Q HN -0.636 7.916 8.270 0.121 -0.209 0.475 539 Q N -4.009 115.823 119.800 0.053 0.000 2.189 539 Q HA 0.220 nan 4.340 nan 0.000 0.223 539 Q C 1.582 177.461 176.000 -0.202 0.000 0.828 539 Q CA -0.960 54.750 55.803 -0.155 0.000 0.967 539 Q CB 1.057 29.772 28.738 -0.039 0.000 1.139 539 Q HN 0.029 8.195 8.270 0.099 0.163 0.497 540 L N 2.464 123.703 121.223 0.027 0.000 2.137 540 L HA -0.399 nan 4.340 nan 0.000 0.213 540 L C 0.543 177.472 176.870 0.099 0.000 1.085 540 L CA 3.472 58.375 54.840 0.104 0.000 0.760 540 L CB -0.531 41.631 42.059 0.171 0.000 0.893 540 L HN -0.310 7.873 8.230 0.119 0.118 0.434 541 H N -5.774 113.342 119.070 0.077 0.000 2.547 541 H HA -0.001 nan 4.556 nan 0.000 0.272 541 H C 0.166 175.513 175.328 0.032 0.000 0.989 541 H CA 1.869 57.935 56.048 0.031 0.000 1.214 541 H CB -0.120 29.632 29.762 -0.016 0.000 1.389 541 H HN 0.412 8.652 8.280 -0.004 0.038 0.577 542 S N 0.155 115.640 115.700 -0.358 0.000 2.998 542 S HA 0.173 nan 4.470 nan 0.000 0.208 542 S C -1.205 173.362 174.600 -0.054 0.000 0.876 542 S CA 1.893 59.977 58.200 -0.193 0.000 0.836 542 S CB 2.351 65.379 63.200 -0.287 0.000 0.817 542 S HN 0.206 8.043 8.310 -0.452 0.202 0.631 543 T N 1.738 116.238 114.554 -0.091 0.000 2.908 543 T HA 0.692 nan 4.350 nan 0.000 0.290 543 T C -1.816 172.786 174.700 -0.163 0.000 1.034 543 T CA -0.474 61.558 62.100 -0.113 0.000 1.010 543 T CB 2.735 71.489 68.868 -0.190 0.000 1.068 543 T HN -0.645 7.507 8.240 -0.148 0.000 0.481 544 V N -3.995 115.751 119.914 -0.280 0.000 3.114 544 V HA 0.875 nan 4.120 nan 0.000 0.308 544 V C -2.129 173.756 176.094 -0.347 0.000 1.168 544 V CA -2.377 59.778 62.300 -0.242 0.000 1.015 544 V CB 3.224 34.875 31.823 -0.286 0.000 1.050 544 V HN 0.636 8.663 8.190 -0.271 0.000 0.433 545 Y N -1.151 119.257 120.300 0.179 0.000 2.352 545 Y HA 0.573 nan 4.550 nan 0.000 0.339 545 Y C -0.360 175.676 175.900 0.227 0.000 0.992 545 Y CA -2.070 56.193 58.100 0.272 0.000 1.100 545 Y CB 2.704 41.424 38.460 0.434 0.000 1.192 545 Y HN -0.171 8.303 8.280 0.322 0.000 0.458 546 C N 2.808 122.186 119.300 0.130 0.000 2.391 546 C HA 0.734 nan 4.460 nan 0.000 0.339 546 C C -1.377 173.491 174.990 -0.204 0.000 1.205 546 C CA -0.806 58.190 59.018 -0.037 0.000 1.937 546 C CB 0.988 28.609 27.740 -0.198 0.000 2.341 546 C HN 0.884 9.134 8.230 0.034 0.000 0.516 547 Y N 0.309 120.609 120.300 0.000 0.000 2.562 547 Y HA 0.472 nan 4.550 nan 0.000 0.345 547 Y C -0.554 175.332 175.900 -0.024 0.000 1.045 547 Y CA -1.398 56.723 58.100 0.036 0.000 1.028 547 Y CB 4.368 42.884 38.460 0.094 0.000 1.297 547 Y HN 0.645 9.032 8.280 0.179 0.000 0.463 548 T N -1.710 112.920 114.554 0.126 0.000 2.788 548 T HA 0.276 nan 4.350 nan 0.000 0.287 548 T C 1.683 176.429 174.700 0.076 0.000 1.007 548 T CA -1.360 60.774 62.100 0.057 0.000 1.005 548 T CB 1.004 69.894 68.868 0.036 0.000 1.012 548 T HN 0.505 8.833 8.240 0.148 0.000 0.530 549 L N -1.230 120.015 121.223 0.037 0.000 2.549 549 L HA -0.131 nan 4.340 nan 0.000 0.230 549 L C 0.542 177.434 176.870 0.037 0.000 1.162 549 L CA 2.164 57.023 54.840 0.032 0.000 0.834 549 L CB -0.616 41.453 42.059 0.016 0.000 0.947 549 L HN 0.681 8.923 8.230 0.020 0.000 0.452 550 D N -3.265 117.164 120.400 0.048 0.000 2.379 550 D HA -0.019 nan 4.640 nan 0.000 0.208 550 D C 1.210 177.550 176.300 0.067 0.000 1.065 550 D CA -0.219 53.808 54.000 0.045 0.000 0.848 550 D CB 1.005 41.827 40.800 0.037 0.000 0.949 550 D HN -0.536 7.789 8.370 0.053 0.078 0.509 551 G N -0.351 108.516 108.800 0.111 0.000 2.218 551 G HA2 -0.408 nan 3.960 nan 0.000 0.216 551 G HA3 -0.408 nan 3.960 nan 0.000 0.216 551 G C -0.862 174.225 174.900 0.311 0.000 0.994 551 G CA -0.137 45.062 45.100 0.166 0.000 0.637 551 G HN -0.023 8.161 8.290 0.119 0.178 0.505 552 R N 0.327 120.959 120.500 0.219 0.000 2.442 552 R HA 0.118 nan 4.340 nan 0.000 0.291 552 R C -1.157 175.247 176.300 0.173 0.000 1.069 552 R CA -0.632 55.585 56.100 0.195 0.000 1.022 552 R CB 0.363 30.718 30.300 0.092 0.000 0.976 552 R HN -0.621 7.739 8.270 0.150 0.000 0.443 553 F N 4.711 124.613 119.950 -0.080 0.000 2.533 553 F HA -0.029 nan 4.527 nan 0.000 0.378 553 F C -0.608 175.022 175.800 -0.283 0.000 1.070 553 F CA -1.065 56.657 58.000 -0.464 0.000 1.172 553 F CB 0.028 38.830 39.000 -0.331 0.000 1.085 553 F HN 0.016 8.493 8.300 0.295 0.000 0.552 554 I N 7.716 127.823 120.570 -0.772 0.000 2.368 554 I HA -0.116 nan 4.170 nan 0.000 0.238 554 I C -0.276 175.331 176.117 -0.851 0.000 1.076 554 I CA 1.914 62.855 61.300 -0.599 0.000 1.397 554 I CB 0.984 38.760 38.000 -0.372 0.000 1.141 554 I HN 0.502 8.116 8.210 -0.825 0.102 0.430 555 C N -5.517 113.149 119.300 -1.057 0.000 3.249 555 C HA 0.330 nan 4.460 nan 0.000 0.350 555 C C -2.322 172.385 174.990 -0.472 0.000 1.431 555 C CA -1.777 56.776 59.018 -0.776 0.000 1.209 555 C CB 2.177 29.689 27.740 -0.380 0.000 1.546 555 C HN -0.595 7.035 8.230 -0.999 0.000 0.450 556 E N 0.720 120.819 120.200 -0.167 0.000 2.028 556 E HA 0.280 nan 4.350 nan 0.000 0.266 556 E C -0.979 175.546 176.600 -0.125 0.000 0.962 556 E CA -1.346 55.008 56.400 -0.075 0.000 0.784 556 E CB 0.373 30.087 29.700 0.024 0.000 1.114 556 E HN 0.289 8.552 8.360 -0.162 0.000 0.414 557 A N 7.010 129.774 122.820 -0.093 0.000 2.404 557 A HA 0.125 nan 4.320 nan 0.000 0.273 557 A C -1.444 176.137 177.584 -0.004 0.000 1.144 557 A CA -0.393 51.641 52.037 -0.006 0.000 0.806 557 A CB 0.901 20.026 19.000 0.208 0.000 1.080 557 A HN 0.169 8.263 8.150 -0.093 0.000 0.509 558 E N 3.026 123.227 120.200 0.001 0.000 2.280 558 E HA 0.597 nan 4.350 nan 0.000 0.261 558 E C -1.015 175.633 176.600 0.081 0.000 1.088 558 E CA -1.950 54.466 56.400 0.026 0.000 0.915 558 E CB 3.030 32.722 29.700 -0.013 0.000 1.141 558 E HN 0.055 8.393 8.360 -0.037 0.000 0.433 559 C N 0.129 119.436 119.300 0.011 0.000 2.396 559 C HA 0.535 nan 4.460 nan 0.000 0.359 559 C C -0.495 174.399 174.990 -0.160 0.000 1.307 559 C CA -0.137 58.752 59.018 -0.214 0.000 2.392 559 C CB 0.474 28.073 27.740 -0.235 0.000 2.245 559 C HN -0.143 8.091 8.230 0.006 0.000 0.615 560 L N 0.000 121.087 121.223 -0.227 0.000 2.949 560 L HA 0.000 nan 4.340 nan 0.000 0.249 560 L CA 0.000 54.759 54.840 -0.135 0.000 0.813 560 L CB 0.000 41.976 42.059 -0.139 0.000 0.961 560 L HN 0.000 8.012 8.230 -0.363 0.000 0.502