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 1uow_1_A DATA FIRST_RESID 263 DATA SEQUENCE SGGGGGILEK LGDICFSLRY VPTAGKLTVV ILEAKNLKKM DVGGLSDPYV DATA SEQUENCE KIHLMQNGKR LKKKKTTIKK NTLNPYYNES FSFEVPFEQI QKVQVVVTVL DATA SEQUENCE DYDKIGKNDA IGKVFVGYNS TGAELRHWSD MLANPRRPIA QWHTLQVEEE DATA SEQUENCE VDAMLAV 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 263 S HA 0.000 nan 4.470 nan 0.000 0.327 263 S C 0.000 174.599 174.600 -0.002 0.000 1.055 263 S CA 0.000 58.202 58.200 0.002 0.000 1.107 263 S CB 0.000 63.201 63.200 0.002 0.000 0.593 264 G N 0.402 109.198 108.800 -0.007 0.000 2.660 264 G HA2 0.448 4.407 3.960 -0.002 0.000 0.215 264 G HA3 0.448 4.407 3.960 -0.002 0.000 0.215 264 G C 1.047 175.936 174.900 -0.017 0.000 1.345 264 G CA 0.783 45.875 45.100 -0.013 0.000 0.877 264 G HN 2.906 nan 8.290 nan 0.000 0.549 265 G N -1.525 107.258 108.800 -0.028 0.000 2.601 265 G HA2 0.430 4.389 3.960 -0.002 0.000 0.261 265 G HA3 0.430 4.389 3.960 -0.002 0.000 0.261 265 G C 1.690 176.573 174.900 -0.028 0.000 1.289 265 G CA 1.918 46.995 45.100 -0.038 0.000 0.920 265 G HN 3.257 nan 8.290 nan 0.000 0.571 266 G N -2.303 106.481 108.800 -0.027 0.000 2.131 266 G HA2 0.171 4.130 3.960 -0.002 0.000 0.223 266 G HA3 0.171 4.130 3.960 -0.002 0.000 0.223 266 G C 2.014 176.904 174.900 -0.016 0.000 0.990 266 G CA 1.161 46.252 45.100 -0.015 0.000 0.671 266 G HN 2.373 nan 8.290 nan 0.000 0.521 267 G N 0.436 109.221 108.800 -0.025 0.000 2.462 267 G HA2 0.165 4.124 3.960 -0.002 0.000 0.220 267 G HA3 0.165 4.124 3.960 -0.002 0.000 0.220 267 G C 1.584 176.477 174.900 -0.012 0.000 1.121 267 G CA 1.586 46.674 45.100 -0.021 0.000 0.758 267 G HN 1.506 nan 8.290 nan 0.000 0.559 268 G N 0.079 108.875 108.800 -0.007 0.000 2.985 268 G HA2 0.147 4.106 3.960 -0.002 0.000 0.209 268 G HA3 0.147 4.106 3.960 -0.002 0.000 0.209 268 G C 1.430 176.334 174.900 0.006 0.000 1.165 268 G CA 0.055 45.157 45.100 0.003 0.000 0.776 268 G HN 0.288 nan 8.290 nan 0.000 0.541 269 I N 0.855 121.425 120.570 0.001 0.000 2.194 269 I HA -0.113 4.056 4.170 -0.002 0.000 0.246 269 I C 2.363 178.477 176.117 -0.005 0.000 1.093 269 I CA 1.128 62.427 61.300 -0.002 0.000 1.355 269 I CB -0.120 37.875 38.000 -0.008 0.000 1.046 269 I HN 0.106 nan 8.210 nan 0.000 0.413 270 L N -0.279 120.940 121.223 -0.006 0.000 2.611 270 L HA 0.042 4.381 4.340 -0.002 0.000 0.229 270 L C 1.708 178.576 176.870 -0.003 0.000 1.137 270 L CA 0.182 55.018 54.840 -0.006 0.000 0.901 270 L CB -0.292 41.762 42.059 -0.008 0.000 1.098 270 L HN 0.268 nan 8.230 nan 0.000 0.456 271 E N 0.345 120.546 120.200 0.000 0.000 2.435 271 E HA -0.090 4.259 4.350 -0.002 0.000 0.195 271 E C 0.051 176.655 176.600 0.005 0.000 1.029 271 E CA -0.051 56.351 56.400 0.003 0.000 0.865 271 E CB 0.195 29.898 29.700 0.005 0.000 0.833 271 E HN 0.202 nan 8.360 nan 0.000 0.510 272 K N -0.098 120.305 120.400 0.005 0.000 3.096 272 K HA -0.200 4.119 4.320 -0.002 0.000 0.266 272 K C 0.446 177.054 176.600 0.013 0.000 1.043 272 K CA 0.217 56.507 56.287 0.005 0.000 0.758 272 K CB -1.693 30.808 32.500 0.002 0.000 1.260 272 K HN 0.183 nan 8.250 nan 0.000 0.481 273 L N -1.073 120.162 121.223 0.021 0.000 2.463 273 L HA 0.231 4.570 4.340 -0.002 0.000 0.219 273 L C 1.206 178.101 176.870 0.043 0.000 1.088 273 L CA 0.390 55.248 54.840 0.029 0.000 0.849 273 L CB 0.337 42.414 42.059 0.029 0.000 1.012 273 L HN 0.605 nan 8.230 nan 0.000 0.468 274 G N -0.182 108.645 108.800 0.046 0.000 2.384 274 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.668 274 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.668 274 G C -1.881 173.079 174.900 0.099 0.000 1.280 274 G CA -0.856 44.283 45.100 0.065 0.000 0.992 274 G HN 0.004 nan 8.290 nan 0.000 0.512 275 D N -0.824 119.669 120.400 0.156 0.000 2.645 275 D HA 0.646 5.285 4.640 -0.002 0.000 0.228 275 D C -0.832 175.737 176.300 0.448 0.000 1.148 275 D CA -0.318 53.845 54.000 0.272 0.000 0.860 275 D CB 2.942 43.849 40.800 0.178 0.000 1.548 275 D HN 0.586 nan 8.370 nan 0.000 0.460 276 I N 0.419 121.275 120.570 0.476 0.000 2.647 276 I HA 0.366 4.535 4.170 -0.002 0.000 0.295 276 I C -1.441 174.710 176.117 0.057 0.000 1.078 276 I CA -0.438 61.057 61.300 0.325 0.000 1.048 276 I CB 1.737 39.923 38.000 0.310 0.000 1.239 276 I HN 0.435 nan 8.210 nan 0.000 0.421 277 C N 8.157 127.185 119.300 -0.454 0.000 2.345 277 C HA 0.837 5.296 4.460 -0.002 0.000 0.323 277 C C -0.806 174.045 174.990 -0.232 0.000 1.276 277 C CA -0.517 57.976 59.018 -0.875 0.000 1.543 277 C CB -0.207 26.402 27.740 -1.886 0.000 2.211 277 C HN 0.651 nan 8.230 nan 0.000 0.493 278 F N 3.587 123.475 119.950 -0.104 0.000 2.645 278 F HA 0.784 5.310 4.527 -0.001 0.000 0.310 278 F C -0.343 175.555 175.800 0.163 0.000 1.102 278 F CA -0.650 57.380 58.000 0.050 0.000 0.952 278 F CB 0.909 39.980 39.000 0.118 0.000 1.326 278 F HN 0.516 nan 8.300 nan 0.000 0.456 279 S N 2.023 117.952 115.700 0.381 0.000 2.608 279 S HA 0.866 5.335 4.470 -0.002 0.000 0.291 279 S C -1.168 173.663 174.600 0.385 0.000 1.146 279 S CA -0.693 57.704 58.200 0.329 0.000 1.043 279 S CB 1.595 64.906 63.200 0.185 0.000 1.037 279 S HN 0.797 nan 8.310 nan 0.000 0.520 280 L N 1.704 123.093 121.223 0.276 0.000 2.381 280 L HA 0.693 5.033 4.340 -0.002 0.000 0.268 280 L C -0.038 176.895 176.870 0.105 0.000 0.997 280 L CA -0.683 54.250 54.840 0.154 0.000 0.818 280 L CB 2.156 44.193 42.059 -0.038 0.000 1.310 280 L HN 0.798 nan 8.230 nan 0.000 0.416 281 R N 1.920 122.480 120.500 0.099 0.000 2.604 281 R HA 0.458 4.797 4.340 -0.002 0.000 0.281 281 R C -2.219 174.151 176.300 0.117 0.000 1.020 281 R CA -0.642 55.505 56.100 0.077 0.000 0.899 281 R CB 2.305 32.645 30.300 0.067 0.000 1.205 281 R HN 0.543 nan 8.270 nan 0.000 0.450 282 Y N 3.420 123.678 120.300 -0.070 0.000 2.406 282 Y HA 0.448 4.997 4.550 -0.002 0.000 0.340 282 Y C -1.443 174.432 175.900 -0.040 0.000 0.975 282 Y CA -0.688 57.370 58.100 -0.070 0.000 1.056 282 Y CB 1.952 40.314 38.460 -0.163 0.000 1.210 282 Y HN 0.257 nan 8.280 nan 0.000 0.448 283 V N 9.778 129.265 119.914 -0.711 0.000 2.284 283 V HA 0.261 4.380 4.120 -0.002 0.000 0.274 283 V C -2.040 173.596 176.094 -0.762 0.000 1.023 283 V CA -1.554 60.431 62.300 -0.525 0.000 0.808 283 V CB 1.222 32.885 31.823 -0.266 0.000 1.035 283 V HN 0.723 nan 8.190 nan 0.000 0.445 284 P HA -0.102 nan 4.420 nan 0.000 0.215 284 P C 1.777 179.004 177.300 -0.121 0.000 1.153 284 P CA 1.363 64.274 63.100 -0.315 0.000 0.853 284 P CB 0.219 31.854 31.700 -0.108 0.000 0.788 285 T N -0.622 113.851 114.554 -0.136 0.000 2.684 285 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 285 T C 1.819 176.517 174.700 -0.004 0.000 1.036 285 T CA 1.830 63.897 62.100 -0.055 0.000 1.148 285 T CB -0.836 67.991 68.868 -0.069 0.000 0.863 285 T HN 0.074 nan 8.240 nan 0.000 0.436 286 A N 0.150 122.934 122.820 -0.059 0.000 2.132 286 A HA 0.500 4.819 4.320 -0.002 0.000 0.213 286 A C 1.816 179.396 177.584 -0.006 0.000 1.154 286 A CA 0.860 52.878 52.037 -0.031 0.000 0.753 286 A CB -0.659 18.308 19.000 -0.054 0.000 0.826 286 A HN 0.773 nan 8.150 nan 0.000 0.469 287 G N -0.184 108.592 108.800 -0.040 0.000 2.295 287 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.287 287 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.287 287 G C 0.046 174.999 174.900 0.088 0.000 1.055 287 G CA 0.744 45.887 45.100 0.071 0.000 0.922 287 G HN 0.754 nan 8.290 nan 0.000 0.503 288 K N -0.202 120.151 120.400 -0.080 0.000 2.263 288 K HA 0.643 4.962 4.320 -0.002 0.000 0.272 288 K C -0.362 176.311 176.600 0.121 0.000 1.033 288 K CA -1.105 55.203 56.287 0.034 0.000 0.884 288 K CB 0.652 33.140 32.500 -0.019 0.000 1.107 288 K HN 0.180 nan 8.250 nan 0.000 0.460 289 L N 4.183 125.591 121.223 0.308 0.000 2.280 289 L HA 0.431 4.770 4.340 -0.002 0.000 0.287 289 L C -1.185 175.881 176.870 0.328 0.000 1.023 289 L CA 0.245 55.318 54.840 0.388 0.000 0.819 289 L CB 1.685 44.007 42.059 0.438 0.000 1.212 289 L HN 0.597 nan 8.230 nan 0.000 0.420 290 T N 4.556 119.255 114.554 0.242 0.000 2.797 290 T HA 0.651 5.000 4.350 -0.002 0.000 0.279 290 T C -0.738 174.108 174.700 0.242 0.000 0.991 290 T CA -0.425 61.798 62.100 0.206 0.000 0.979 290 T CB 1.566 70.502 68.868 0.114 0.000 0.943 290 T HN 0.318 nan 8.240 nan 0.000 0.444 291 V N 3.769 123.859 119.914 0.292 0.000 2.409 291 V HA 0.471 4.590 4.120 -0.002 0.000 0.291 291 V C -0.319 175.951 176.094 0.293 0.000 1.020 291 V CA -0.813 61.665 62.300 0.297 0.000 0.848 291 V CB 1.778 33.779 31.823 0.296 0.000 0.990 291 V HN 0.713 nan 8.190 nan 0.000 0.430 292 V N 5.806 125.878 119.914 0.262 0.000 2.357 292 V HA 0.422 4.541 4.120 -0.002 0.000 0.284 292 V C -0.009 176.245 176.094 0.266 0.000 1.018 292 V CA -0.581 61.851 62.300 0.220 0.000 0.841 292 V CB 1.608 33.516 31.823 0.142 0.000 0.991 292 V HN 0.600 nan 8.190 nan 0.000 0.437 293 I N 6.296 127.032 120.570 0.276 0.000 2.436 293 I HA 0.177 4.346 4.170 -0.002 0.000 0.289 293 I C 0.902 177.154 176.117 0.226 0.000 1.083 293 I CA 0.451 61.889 61.300 0.229 0.000 1.372 293 I CB 0.779 38.858 38.000 0.132 0.000 1.408 293 I HN 0.597 nan 8.210 nan 0.000 0.516 294 L N 5.370 126.688 121.223 0.158 0.000 2.187 294 L HA 0.162 4.501 4.340 -0.002 0.000 0.197 294 L C 0.852 177.753 176.870 0.052 0.000 1.090 294 L CA 0.680 55.571 54.840 0.085 0.000 0.781 294 L CB 0.035 42.070 42.059 -0.040 0.000 0.956 294 L HN 0.676 nan 8.230 nan 0.000 0.463 295 E N -0.341 119.815 120.200 -0.073 0.000 2.401 295 E HA 0.604 4.953 4.350 -0.002 0.000 0.280 295 E C -1.778 174.814 176.600 -0.013 0.000 1.039 295 E CA -0.819 55.463 56.400 -0.197 0.000 0.814 295 E CB 2.171 31.379 29.700 -0.820 0.000 1.275 295 E HN -0.019 nan 8.360 nan 0.000 0.448 296 A N 1.314 124.206 122.820 0.120 0.000 2.423 296 A HA 0.808 5.127 4.320 -0.002 0.000 0.304 296 A C -0.964 176.766 177.584 0.243 0.000 1.104 296 A CA -0.594 51.600 52.037 0.262 0.000 0.757 296 A CB 1.543 20.703 19.000 0.268 0.000 1.313 296 A HN 0.712 nan 8.150 nan 0.000 0.423 297 K N 0.313 120.876 120.400 0.270 0.000 2.512 297 K HA 0.553 4.872 4.320 -0.002 0.000 0.263 297 K C -0.746 175.901 176.600 0.078 0.000 0.966 297 K CA -0.825 55.544 56.287 0.135 0.000 0.851 297 K CB 1.137 33.666 32.500 0.048 0.000 1.395 297 K HN 0.482 nan 8.250 nan 0.000 0.440 298 N N 0.549 119.276 118.700 0.045 0.000 2.725 298 N HA -0.172 4.567 4.740 -0.002 0.000 0.249 298 N C -0.632 174.904 175.510 0.044 0.000 1.103 298 N CA 0.774 53.839 53.050 0.025 0.000 0.707 298 N CB -1.479 37.000 38.487 -0.013 0.000 1.043 298 N HN 0.595 nan 8.380 nan 0.000 0.553 299 L N 0.404 121.667 121.223 0.066 0.000 2.461 299 L HA 0.102 4.441 4.340 -0.002 0.000 0.272 299 L C 1.363 178.264 176.870 0.051 0.000 1.197 299 L CA -0.011 54.870 54.840 0.069 0.000 0.836 299 L CB 0.421 42.532 42.059 0.087 0.000 1.105 299 L HN 0.098 nan 8.230 nan 0.000 0.477 300 K N 2.821 123.247 120.400 0.044 0.000 2.436 300 K HA 0.064 4.383 4.320 -0.002 0.000 0.275 300 K C -0.407 176.216 176.600 0.039 0.000 0.999 300 K CA -0.210 56.098 56.287 0.035 0.000 0.980 300 K CB 0.528 33.045 32.500 0.028 0.000 0.919 300 K HN 0.405 nan 8.250 nan 0.000 0.484 301 K N 4.056 124.477 120.400 0.034 0.000 2.322 301 K HA 0.096 4.415 4.320 -0.002 0.000 0.283 301 K C 0.358 176.978 176.600 0.034 0.000 1.042 301 K CA -0.113 56.196 56.287 0.037 0.000 0.958 301 K CB 0.715 33.234 32.500 0.031 0.000 0.984 301 K HN 0.534 nan 8.250 nan 0.000 0.473 302 M N 1.434 121.058 119.600 0.039 0.000 2.289 302 M HA 0.165 4.644 4.480 -0.002 0.000 0.335 302 M C -0.841 175.478 176.300 0.032 0.000 0.961 302 M CA 0.121 55.442 55.300 0.035 0.000 1.018 302 M CB 0.369 32.994 32.600 0.042 0.000 1.678 302 M HN 0.457 nan 8.290 nan 0.000 0.589 303 D N 1.969 122.390 120.400 0.034 0.000 2.629 303 D HA 0.348 4.987 4.640 -0.002 0.000 0.250 303 D C -0.124 176.191 176.300 0.025 0.000 1.126 303 D CA -0.209 53.809 54.000 0.030 0.000 0.852 303 D CB 3.024 43.848 40.800 0.040 0.000 1.335 303 D HN -0.021 nan 8.370 nan 0.000 0.518 304 V N -0.025 119.900 119.914 0.018 0.000 2.540 304 V HA 0.494 4.613 4.120 -0.002 0.000 0.297 304 V C 1.335 177.440 176.094 0.018 0.000 1.024 304 V CA 0.490 62.799 62.300 0.016 0.000 1.105 304 V CB 0.415 32.245 31.823 0.011 0.000 0.938 304 V HN 0.882 nan 8.190 nan 0.000 0.482 305 G N 2.290 111.101 108.800 0.018 0.000 2.159 305 G HA2 0.015 3.974 3.960 -0.002 0.000 0.256 305 G HA3 0.015 3.974 3.960 -0.002 0.000 0.256 305 G C 0.636 175.549 174.900 0.023 0.000 0.977 305 G CA 0.098 45.209 45.100 0.018 0.000 0.652 305 G HN 1.930 nan 8.290 nan 0.000 0.531 306 G N -1.652 107.164 108.800 0.027 0.000 3.003 306 G HA2 0.788 4.747 3.960 -0.002 0.000 0.243 306 G HA3 0.788 4.747 3.960 -0.002 0.000 0.243 306 G C 0.278 175.201 174.900 0.037 0.000 1.176 306 G CA -0.089 45.031 45.100 0.033 0.000 0.812 306 G HN 0.505 nan 8.290 nan 0.000 0.584 307 L N -1.255 119.996 121.223 0.046 0.000 2.679 307 L HA 0.652 4.991 4.340 -0.002 0.000 0.217 307 L C 0.435 177.342 176.870 0.062 0.000 1.659 307 L CA -0.452 54.419 54.840 0.052 0.000 2.908 307 L CB 0.515 42.608 42.059 0.055 0.000 2.698 307 L HN 0.477 nan 8.230 nan 0.000 0.828 308 S N -1.245 114.502 115.700 0.079 0.000 2.651 308 S HA 0.383 4.852 4.470 -0.002 0.000 0.279 308 S C -1.694 172.983 174.600 0.129 0.000 1.148 308 S CA -0.627 57.632 58.200 0.098 0.000 0.837 308 S CB 2.091 65.348 63.200 0.094 0.000 1.138 308 S HN 0.334 nan 8.310 nan 0.000 0.478 309 D N 2.863 123.367 120.400 0.174 0.000 2.517 309 D HA 0.271 4.910 4.640 -0.002 0.000 0.301 309 D C -2.635 173.845 176.300 0.300 0.000 1.202 309 D CA -1.089 53.050 54.000 0.231 0.000 0.910 309 D CB 1.131 42.111 40.800 0.300 0.000 1.021 309 D HN 0.190 nan 8.370 nan 0.000 0.499 310 P HA 0.156 nan 4.420 nan 0.000 0.279 310 P C -0.849 176.717 177.300 0.444 0.000 1.239 310 P CA -0.260 63.014 63.100 0.289 0.000 0.789 310 P CB 0.747 32.599 31.700 0.254 0.000 0.933 311 Y N 0.176 120.602 120.300 0.210 0.000 2.638 311 Y HA 0.745 5.294 4.550 -0.001 0.000 0.339 311 Y C -1.518 174.363 175.900 -0.032 0.000 1.084 311 Y CA -1.593 56.584 58.100 0.127 0.000 1.068 311 Y CB 0.703 39.224 38.460 0.102 0.000 1.294 311 Y HN 0.093 nan 8.280 nan 0.000 0.480 312 V N 1.899 121.715 119.914 -0.164 0.000 2.604 312 V HA 0.490 4.610 4.120 -0.002 0.000 0.305 312 V C -0.714 175.284 176.094 -0.159 0.000 1.043 312 V CA -1.052 61.081 62.300 -0.278 0.000 0.888 312 V CB 1.588 33.165 31.823 -0.410 0.000 0.995 312 V HN 0.788 nan 8.190 nan 0.000 0.429 313 K N 3.381 123.690 120.400 -0.152 0.000 2.207 313 K HA 0.787 5.106 4.320 -0.002 0.000 0.255 313 K C -1.578 174.964 176.600 -0.096 0.000 0.941 313 K CA -0.625 55.619 56.287 -0.073 0.000 0.825 313 K CB 1.500 34.045 32.500 0.076 0.000 1.119 313 K HN 0.557 nan 8.250 nan 0.000 0.430 314 I N 3.528 124.006 120.570 -0.154 0.000 2.406 314 I HA 0.286 4.455 4.170 -0.002 0.000 0.290 314 I C -0.922 175.159 176.117 -0.060 0.000 0.999 314 I CA -0.616 60.619 61.300 -0.109 0.000 1.124 314 I CB 1.600 39.505 38.000 -0.157 0.000 1.289 314 I HN 0.560 nan 8.210 nan 0.000 0.441 315 H N 4.963 123.937 119.070 -0.160 0.000 2.495 315 H HA 0.635 5.190 4.556 -0.002 0.000 0.348 315 H C -0.972 174.173 175.328 -0.305 0.000 1.113 315 H CA -0.798 55.153 56.048 -0.161 0.000 1.195 315 H CB 1.862 31.541 29.762 -0.138 0.000 1.521 315 H HN 0.438 nan 8.280 nan 0.000 0.509 316 L N 3.301 124.367 121.223 -0.262 0.000 2.275 316 L HA 0.475 4.814 4.340 -0.002 0.000 0.288 316 L C -0.985 175.783 176.870 -0.169 0.000 1.046 316 L CA 0.096 54.721 54.840 -0.358 0.000 0.805 316 L CB 0.111 41.884 42.059 -0.477 0.000 1.193 316 L HN 0.631 nan 8.230 nan 0.000 0.426 317 M N 4.813 124.302 119.600 -0.185 0.000 2.591 317 M HA 0.509 4.988 4.480 -0.002 0.000 0.306 317 M C -1.122 175.087 176.300 -0.151 0.000 1.190 317 M CA -0.616 54.591 55.300 -0.155 0.000 0.889 317 M CB 2.376 34.853 32.600 -0.204 0.000 1.728 317 M HN 0.617 nan 8.290 nan 0.000 0.458 318 Q N 1.513 121.242 119.800 -0.117 0.000 2.295 318 Q HA 0.249 4.588 4.340 -0.002 0.000 0.268 318 Q C -0.642 175.309 176.000 -0.082 0.000 1.010 318 Q CA -0.272 55.470 55.803 -0.101 0.000 0.856 318 Q CB 1.713 30.396 28.738 -0.090 0.000 1.349 318 Q HN 0.908 nan 8.270 nan 0.000 0.412 319 N N 2.397 121.058 118.700 -0.065 0.000 2.721 319 N HA -0.271 4.468 4.740 -0.002 0.000 0.249 319 N C 0.403 175.875 175.510 -0.063 0.000 1.072 319 N CA 1.129 54.151 53.050 -0.047 0.000 0.710 319 N CB -0.948 37.516 38.487 -0.040 0.000 0.993 319 N HN 1.161 nan 8.380 nan 0.000 0.547 320 G N -0.826 107.917 108.800 -0.094 0.000 2.179 320 G HA2 -0.290 3.670 3.960 -0.002 0.000 0.260 320 G HA3 -0.290 3.670 3.960 -0.002 0.000 0.260 320 G C -0.244 174.605 174.900 -0.084 0.000 0.977 320 G CA 0.809 45.849 45.100 -0.099 0.000 0.641 320 G HN 0.426 nan 8.290 nan 0.000 0.533 321 K N 0.650 121.006 120.400 -0.074 0.000 2.206 321 K HA 0.443 4.762 4.320 -0.002 0.000 0.264 321 K C 0.364 176.935 176.600 -0.049 0.000 0.967 321 K CA -0.769 55.487 56.287 -0.052 0.000 0.844 321 K CB 1.353 33.829 32.500 -0.040 0.000 1.099 321 K HN 0.303 nan 8.250 nan 0.000 0.441 322 R N 3.454 123.943 120.500 -0.017 0.000 2.242 322 R HA 0.178 4.517 4.340 -0.002 0.000 0.334 322 R C 1.118 177.428 176.300 0.016 0.000 1.071 322 R CA -0.101 56.018 56.100 0.031 0.000 0.922 322 R CB 0.223 30.601 30.300 0.131 0.000 1.023 322 R HN 0.489 nan 8.270 nan 0.000 0.458 323 L N 1.545 122.766 121.223 -0.004 0.000 2.168 323 L HA 0.085 4.424 4.340 -0.002 0.000 0.203 323 L C 0.564 177.447 176.870 0.023 0.000 1.078 323 L CA 1.037 55.878 54.840 0.001 0.000 0.780 323 L CB -0.073 41.979 42.059 -0.011 0.000 0.939 323 L HN 0.333 nan 8.230 nan 0.000 0.451 324 K N 0.852 121.268 120.400 0.028 0.000 2.502 324 K HA 0.472 4.791 4.320 -0.002 0.000 0.257 324 K C -1.265 175.329 176.600 -0.011 0.000 0.938 324 K CA -0.592 55.741 56.287 0.076 0.000 0.819 324 K CB 2.752 35.414 32.500 0.271 0.000 1.333 324 K HN -0.168 nan 8.250 nan 0.000 0.434 325 K N 2.344 122.700 120.400 -0.074 0.000 2.443 325 K HA 0.506 4.825 4.320 -0.002 0.000 0.252 325 K C -0.476 176.031 176.600 -0.154 0.000 0.933 325 K CA -0.948 55.160 56.287 -0.299 0.000 0.792 325 K CB 2.430 34.700 32.500 -0.383 0.000 1.185 325 K HN 0.381 nan 8.250 nan 0.000 0.425 326 K N 1.971 122.254 120.400 -0.195 0.000 2.443 326 K HA 0.496 4.816 4.320 -0.002 0.000 0.251 326 K C -0.594 175.812 176.600 -0.324 0.000 0.972 326 K CA -0.887 55.254 56.287 -0.243 0.000 0.833 326 K CB 2.978 35.227 32.500 -0.417 0.000 1.317 326 K HN 0.742 nan 8.250 nan 0.000 0.441 327 K N -1.314 118.929 120.400 -0.260 0.000 2.527 327 K HA 0.355 4.674 4.320 -0.002 0.000 0.260 327 K C -0.277 176.332 176.600 0.015 0.000 0.937 327 K CA -0.764 55.443 56.287 -0.134 0.000 0.826 327 K CB 1.482 34.010 32.500 0.047 0.000 1.359 327 K HN 0.624 nan 8.250 nan 0.000 0.434 328 T N -1.054 113.543 114.554 0.071 0.000 2.788 328 T HA 0.198 4.547 4.350 -0.002 0.000 0.280 328 T C 0.732 175.553 174.700 0.202 0.000 0.984 328 T CA -0.138 62.104 62.100 0.238 0.000 0.972 328 T CB 0.725 69.635 68.868 0.071 0.000 1.039 328 T HN 0.753 nan 8.240 nan 0.000 0.530 329 T N -0.683 114.011 114.554 0.233 0.000 2.795 329 T HA 0.372 4.721 4.350 -0.002 0.000 0.314 329 T C 0.256 175.105 174.700 0.250 0.000 1.069 329 T CA -0.729 61.471 62.100 0.166 0.000 1.071 329 T CB -0.295 68.662 68.868 0.148 0.000 0.988 329 T HN 0.568 nan 8.240 nan 0.000 0.543 330 I N 1.804 122.438 120.570 0.106 0.000 2.353 330 I HA 0.337 4.507 4.170 -0.002 0.000 0.293 330 I C 0.392 176.585 176.117 0.127 0.000 0.992 330 I CA -0.957 60.423 61.300 0.133 0.000 1.268 330 I CB 1.150 39.071 38.000 -0.131 0.000 1.387 330 I HN 0.416 nan 8.210 nan 0.000 0.478 331 K N 6.273 126.782 120.400 0.182 0.000 2.185 331 K HA 0.436 4.756 4.320 -0.002 0.000 0.269 331 K C -0.583 176.077 176.600 0.100 0.000 0.987 331 K CA -0.916 55.419 56.287 0.080 0.000 0.865 331 K CB 1.406 33.895 32.500 -0.019 0.000 1.090 331 K HN 0.279 nan 8.250 nan 0.000 0.450 332 K N 1.730 122.172 120.400 0.070 0.000 2.172 332 K HA 0.116 4.435 4.320 -0.002 0.000 0.276 332 K C 0.201 176.847 176.600 0.076 0.000 1.013 332 K CA -0.552 55.786 56.287 0.085 0.000 0.913 332 K CB 0.404 32.944 32.500 0.067 0.000 1.055 332 K HN 0.623 nan 8.250 nan 0.000 0.461 333 N N 0.693 119.447 118.700 0.088 0.000 2.708 333 N HA -0.198 4.541 4.740 -0.002 0.000 0.255 333 N C -1.505 174.044 175.510 0.066 0.000 1.046 333 N CA 1.163 54.256 53.050 0.072 0.000 0.715 333 N CB -0.641 37.881 38.487 0.058 0.000 0.895 333 N HN 0.700 nan 8.380 nan 0.000 0.545 334 T N -0.199 114.401 114.554 0.077 0.000 2.932 334 T HA 0.513 4.862 4.350 -0.002 0.000 0.318 334 T C 0.553 175.304 174.700 0.085 0.000 1.265 334 T CA -0.707 61.437 62.100 0.074 0.000 1.036 334 T CB 0.683 69.592 68.868 0.069 0.000 1.209 334 T HN 0.132 nan 8.240 nan 0.000 0.484 335 L N 2.888 124.159 121.223 0.080 0.000 2.640 335 L HA 0.438 4.777 4.340 -0.002 0.000 0.230 335 L C 0.272 177.200 176.870 0.097 0.000 1.123 335 L CA 0.077 54.968 54.840 0.084 0.000 0.900 335 L CB -0.066 42.033 42.059 0.066 0.000 1.146 335 L HN 0.531 nan 8.230 nan 0.000 0.484 336 N N 0.270 119.033 118.700 0.106 0.000 2.703 336 N HA 0.170 4.909 4.740 -0.002 0.000 0.283 336 N C -2.668 172.926 175.510 0.139 0.000 1.851 336 N CA -0.865 52.262 53.050 0.128 0.000 0.826 336 N CB 0.971 39.547 38.487 0.149 0.000 1.239 336 N HN -0.025 nan 8.380 nan 0.000 0.495 337 P HA 0.073 nan 4.420 nan 0.000 0.275 337 P C -1.009 176.191 177.300 -0.167 0.000 1.227 337 P CA 0.109 63.167 63.100 -0.071 0.000 0.781 337 P CB 0.845 32.428 31.700 -0.195 0.000 0.906 338 Y N 1.470 121.607 120.300 -0.271 0.000 2.360 338 Y HA 0.274 4.823 4.550 -0.002 0.000 0.337 338 Y C 0.965 176.640 175.900 -0.377 0.000 1.039 338 Y CA 0.101 58.092 58.100 -0.182 0.000 1.109 338 Y CB 1.487 39.916 38.460 -0.052 0.000 1.201 338 Y HN 0.367 nan 8.280 nan 0.000 0.458 339 Y N -0.104 120.302 120.300 0.176 0.000 2.740 339 Y HA 0.092 4.641 4.550 -0.002 0.000 0.257 339 Y C 1.052 177.029 175.900 0.128 0.000 1.064 339 Y CA -0.021 58.167 58.100 0.147 0.000 1.351 339 Y CB 0.061 38.607 38.460 0.144 0.000 1.439 339 Y HN 0.667 nan 8.280 nan 0.000 0.488 340 N N 1.673 120.546 118.700 0.288 0.000 2.714 340 N HA -0.211 4.528 4.740 -0.002 0.000 0.253 340 N C -1.268 174.317 175.510 0.124 0.000 1.024 340 N CA 0.200 53.357 53.050 0.178 0.000 0.726 340 N CB -0.723 37.847 38.487 0.139 0.000 0.908 340 N HN 0.537 nan 8.380 nan 0.000 0.542 341 E N 0.582 120.868 120.200 0.143 0.000 2.176 341 E HA 0.313 4.662 4.350 -0.002 0.000 0.267 341 E C -0.917 175.561 176.600 -0.202 0.000 0.893 341 E CA -0.573 55.811 56.400 -0.027 0.000 0.761 341 E CB 1.930 31.685 29.700 0.093 0.000 1.133 341 E HN 0.208 nan 8.360 nan 0.000 0.409 342 S N 2.902 118.328 115.700 -0.457 0.000 2.565 342 S HA 0.684 5.153 4.470 -0.002 0.000 0.290 342 S C -1.270 172.790 174.600 -0.900 0.000 1.150 342 S CA -0.486 57.471 58.200 -0.404 0.000 1.058 342 S CB 0.343 63.425 63.200 -0.197 0.000 1.032 342 S HN 0.361 nan 8.310 nan 0.000 0.510 343 F N 1.304 121.230 119.950 -0.040 0.000 2.591 343 F HA 0.555 5.081 4.527 -0.002 0.000 0.309 343 F C 0.268 175.949 175.800 -0.198 0.000 1.098 343 F CA -0.664 57.242 58.000 -0.156 0.000 0.937 343 F CB 2.316 41.220 39.000 -0.161 0.000 1.250 343 F HN 0.405 nan 8.300 nan 0.000 0.447 344 S N 1.603 117.172 115.700 -0.218 0.000 2.542 344 S HA 0.820 5.289 4.470 -0.002 0.000 0.293 344 S C -1.474 172.829 174.600 -0.496 0.000 1.089 344 S CA -0.621 57.469 58.200 -0.184 0.000 0.961 344 S CB 1.387 64.551 63.200 -0.061 0.000 1.062 344 S HN 0.378 nan 8.310 nan 0.000 0.483 345 F N 0.966 120.978 119.950 0.104 0.000 2.577 345 F HA 0.447 4.973 4.527 -0.002 0.000 0.318 345 F C 0.235 176.096 175.800 0.101 0.000 1.065 345 F CA -0.876 57.179 58.000 0.092 0.000 0.929 345 F CB 1.482 40.539 39.000 0.095 0.000 1.237 345 F HN 0.409 nan 8.300 nan 0.000 0.468 346 E N 1.775 122.140 120.200 0.275 0.000 2.092 346 E HA 0.552 4.901 4.350 -0.002 0.000 0.271 346 E C -1.377 175.346 176.600 0.205 0.000 0.919 346 E CA -0.563 55.955 56.400 0.196 0.000 0.760 346 E CB 2.092 31.864 29.700 0.120 0.000 1.106 346 E HN 0.250 nan 8.360 nan 0.000 0.408 347 V N 4.957 125.018 119.914 0.244 0.000 2.488 347 V HA 0.262 4.381 4.120 -0.002 0.000 0.293 347 V C -2.338 173.902 176.094 0.244 0.000 1.027 347 V CA -2.159 60.264 62.300 0.204 0.000 0.862 347 V CB 1.593 33.525 31.823 0.181 0.000 1.008 347 V HN 0.555 nan 8.190 nan 0.000 0.428 348 P HA 0.125 nan 4.420 nan 0.000 0.269 348 P C 0.876 178.249 177.300 0.122 0.000 1.215 348 P CA -0.209 62.944 63.100 0.089 0.000 0.780 348 P CB 0.395 32.056 31.700 -0.066 0.000 0.898 349 F N 0.872 120.944 119.950 0.202 0.000 2.269 349 F HA -0.124 4.402 4.527 -0.002 0.000 0.301 349 F C 1.317 177.174 175.800 0.095 0.000 1.082 349 F CA 1.155 59.285 58.000 0.216 0.000 1.360 349 F CB -1.160 37.961 39.000 0.200 0.000 1.041 349 F HN 0.182 nan 8.300 nan 0.000 0.512 350 E N 0.047 119.934 120.200 -0.523 0.000 2.338 350 E HA -0.104 4.245 4.350 -0.002 0.000 0.197 350 E C 1.666 178.192 176.600 -0.123 0.000 1.007 350 E CA 0.760 56.977 56.400 -0.305 0.000 0.849 350 E CB -0.251 29.198 29.700 -0.417 0.000 0.774 350 E HN 0.499 nan 8.360 nan 0.000 0.506 351 Q N -0.657 119.088 119.800 -0.091 0.000 2.217 351 Q HA 0.159 4.498 4.340 -0.002 0.000 0.217 351 Q C 1.543 177.522 176.000 -0.034 0.000 0.844 351 Q CA -0.041 55.721 55.803 -0.067 0.000 0.957 351 Q CB 0.485 29.184 28.738 -0.065 0.000 1.127 351 Q HN 0.269 nan 8.270 nan 0.000 0.503 352 I N 1.327 121.886 120.570 -0.017 0.000 2.614 352 I HA -0.198 3.971 4.170 -0.002 0.000 0.258 352 I C 1.402 177.599 176.117 0.132 0.000 1.189 352 I CA 1.527 62.796 61.300 -0.052 0.000 1.462 352 I CB 0.204 37.933 38.000 -0.452 0.000 1.092 352 I HN 0.109 nan 8.210 nan 0.000 0.442 353 Q N -0.218 119.639 119.800 0.095 0.000 2.403 353 Q HA 0.034 4.374 4.340 -0.002 0.000 0.203 353 Q C 0.974 176.969 176.000 -0.009 0.000 0.932 353 Q CA 0.361 56.263 55.803 0.165 0.000 0.945 353 Q CB 0.167 28.977 28.738 0.121 0.000 1.045 353 Q HN 0.438 nan 8.270 nan 0.000 0.511 354 K N 0.039 120.362 120.400 -0.128 0.000 2.469 354 K HA 0.145 4.464 4.320 -0.002 0.000 0.204 354 K C -0.169 176.303 176.600 -0.213 0.000 1.047 354 K CA -0.078 55.971 56.287 -0.397 0.000 1.072 354 K CB 1.423 33.676 32.500 -0.412 0.000 0.863 354 K HN -0.010 nan 8.250 nan 0.000 0.530 355 V N -1.404 118.451 119.914 -0.097 0.000 2.994 355 V HA 0.517 4.636 4.120 -0.002 0.000 0.318 355 V C -1.026 174.923 176.094 -0.242 0.000 1.085 355 V CA -0.993 61.233 62.300 -0.124 0.000 0.998 355 V CB 1.846 33.622 31.823 -0.078 0.000 1.063 355 V HN -0.043 nan 8.190 nan 0.000 0.447 356 Q N 0.913 120.543 119.800 -0.283 0.000 2.365 356 Q HA 0.760 5.099 4.340 -0.002 0.000 0.269 356 Q C -1.157 174.642 176.000 -0.336 0.000 1.061 356 Q CA -0.568 55.010 55.803 -0.374 0.000 0.816 356 Q CB 2.435 30.905 28.738 -0.448 0.000 1.325 356 Q HN 0.737 nan 8.270 nan 0.000 0.446 357 V N 2.373 122.095 119.914 -0.320 0.000 2.384 357 V HA 0.475 4.594 4.120 -0.002 0.000 0.287 357 V C -0.740 175.253 176.094 -0.168 0.000 1.020 357 V CA -0.730 61.417 62.300 -0.255 0.000 0.850 357 V CB 1.526 33.247 31.823 -0.170 0.000 0.987 357 V HN 0.553 nan 8.190 nan 0.000 0.436 358 V N 5.852 125.669 119.914 -0.162 0.000 2.398 358 V HA 0.520 4.639 4.120 -0.002 0.000 0.286 358 V C -0.193 175.827 176.094 -0.123 0.000 1.026 358 V CA -0.601 61.640 62.300 -0.098 0.000 0.868 358 V CB 1.839 33.581 31.823 -0.134 0.000 0.982 358 V HN 0.576 nan 8.190 nan 0.000 0.443 359 V N 3.946 123.778 119.914 -0.136 0.000 2.444 359 V HA 0.549 4.668 4.120 -0.002 0.000 0.294 359 V C 0.047 176.086 176.094 -0.092 0.000 1.022 359 V CA -0.201 61.993 62.300 -0.177 0.000 0.850 359 V CB 2.030 33.651 31.823 -0.337 0.000 0.992 359 V HN 0.968 nan 8.190 nan 0.000 0.426 360 T N 4.183 118.677 114.554 -0.099 0.000 2.824 360 T HA 0.579 4.928 4.350 -0.002 0.000 0.282 360 T C -0.420 174.197 174.700 -0.138 0.000 0.993 360 T CA -0.455 61.587 62.100 -0.097 0.000 0.967 360 T CB 1.859 70.664 68.868 -0.106 0.000 0.960 360 T HN 0.311 nan 8.240 nan 0.000 0.441 361 V N 4.690 124.539 119.914 -0.110 0.000 2.394 361 V HA 0.562 4.681 4.120 -0.002 0.000 0.282 361 V C -0.512 175.472 176.094 -0.183 0.000 1.031 361 V CA -0.694 61.523 62.300 -0.137 0.000 0.881 361 V CB 0.914 32.723 31.823 -0.023 0.000 0.982 361 V HN 0.645 nan 8.190 nan 0.000 0.451 362 L N 3.356 124.367 121.223 -0.352 0.000 2.333 362 L HA 0.593 4.932 4.340 -0.002 0.000 0.263 362 L C -0.443 176.332 176.870 -0.157 0.000 1.014 362 L CA -0.500 54.145 54.840 -0.324 0.000 0.820 362 L CB 1.861 43.590 42.059 -0.550 0.000 1.352 362 L HN 0.610 nan 8.230 nan 0.000 0.421 363 D N -0.004 120.407 120.400 0.018 0.000 2.274 363 D HA 0.180 4.819 4.640 -0.002 0.000 0.239 363 D C -0.992 175.481 176.300 0.288 0.000 1.104 363 D CA -0.279 53.813 54.000 0.153 0.000 0.840 363 D CB 0.605 41.463 40.800 0.096 0.000 1.100 363 D HN 0.353 nan 8.370 nan 0.000 0.477 364 Y N 3.598 124.088 120.300 0.316 0.000 2.442 364 Y HA 0.281 4.830 4.550 -0.002 0.000 0.330 364 Y C -0.752 175.232 175.900 0.139 0.000 1.129 364 Y CA 0.237 58.495 58.100 0.264 0.000 1.365 364 Y CB 0.603 39.176 38.460 0.188 0.000 1.233 364 Y HN 0.328 nan 8.280 nan 0.000 0.529 365 D N 5.594 125.619 120.400 -0.625 0.000 2.646 365 D HA 0.152 4.791 4.640 -0.002 0.000 0.245 365 D C 0.396 176.129 176.300 -0.945 0.000 1.099 365 D CA -0.612 53.025 54.000 -0.605 0.000 0.849 365 D CB 2.202 42.861 40.800 -0.236 0.000 1.448 365 D HN 0.694 nan 8.370 nan 0.000 0.489 366 K N 1.409 121.406 120.400 -0.670 0.000 2.097 366 K HA 0.008 4.328 4.320 -0.002 0.000 0.206 366 K C 0.196 176.686 176.600 -0.184 0.000 1.049 366 K CA 1.071 57.147 56.287 -0.351 0.000 0.933 366 K CB 0.260 32.723 32.500 -0.061 0.000 0.717 366 K HN 0.440 nan 8.250 nan 0.000 0.442 367 I N 0.233 120.709 120.570 -0.156 0.000 2.498 367 I HA 0.376 4.545 4.170 -0.002 0.000 0.290 367 I C -0.402 175.664 176.117 -0.085 0.000 1.032 367 I CA -0.588 60.662 61.300 -0.084 0.000 1.073 367 I CB 2.175 40.147 38.000 -0.047 0.000 1.251 367 I HN 0.352 nan 8.210 nan 0.000 0.426 368 G N 4.311 113.077 108.800 -0.057 0.000 2.629 368 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.686 368 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.686 368 G C -0.804 174.075 174.900 -0.034 0.000 1.232 368 G CA -0.945 44.131 45.100 -0.040 0.000 0.803 368 G HN 0.819 nan 8.290 nan 0.000 0.638 369 K N 0.505 120.899 120.400 -0.010 0.000 2.484 369 K HA 0.071 4.390 4.320 -0.002 0.000 0.280 369 K C 0.694 177.305 176.600 0.017 0.000 1.013 369 K CA 0.308 56.602 56.287 0.011 0.000 1.029 369 K CB -0.013 32.494 32.500 0.013 0.000 0.902 369 K HN 0.539 nan 8.250 nan 0.000 0.481 370 N N 3.957 122.693 118.700 0.059 0.000 2.442 370 N HA 0.019 4.758 4.740 -0.002 0.000 0.265 370 N C -1.157 174.392 175.510 0.064 0.000 1.138 370 N CA -0.516 52.592 53.050 0.097 0.000 0.956 370 N CB 0.615 39.261 38.487 0.265 0.000 1.067 370 N HN 0.487 nan 8.380 nan 0.000 0.474 371 D N 1.529 121.950 120.400 0.035 0.000 2.304 371 D HA 0.152 4.791 4.640 -0.002 0.000 0.250 371 D C 0.097 176.392 176.300 -0.008 0.000 1.107 371 D CA -0.214 53.793 54.000 0.012 0.000 0.885 371 D CB 1.115 41.920 40.800 0.008 0.000 1.192 371 D HN 0.453 nan 8.370 nan 0.000 0.436 372 A N 2.405 125.211 122.820 -0.025 0.000 2.440 372 A HA 0.194 4.513 4.320 -0.002 0.000 0.251 372 A C 1.389 178.957 177.584 -0.027 0.000 1.089 372 A CA -0.311 51.698 52.037 -0.047 0.000 0.779 372 A CB 0.178 19.148 19.000 -0.051 0.000 1.022 372 A HN 0.653 nan 8.150 nan 0.000 0.492 373 I N 1.570 122.123 120.570 -0.029 0.000 2.235 373 I HA 0.192 4.362 4.170 -0.002 0.000 0.241 373 I C 1.433 177.549 176.117 -0.001 0.000 1.085 373 I CA 1.495 62.792 61.300 -0.004 0.000 1.378 373 I CB -0.182 37.825 38.000 0.011 0.000 1.076 373 I HN 0.755 nan 8.210 nan 0.000 0.415 374 G N 0.410 109.206 108.800 -0.007 0.000 2.441 374 G HA2 0.488 4.447 3.960 -0.002 0.000 0.294 374 G HA3 0.488 4.447 3.960 -0.002 0.000 0.294 374 G C -1.767 173.131 174.900 -0.003 0.000 1.393 374 G CA -0.601 44.500 45.100 0.002 0.000 0.796 374 G HN 0.167 nan 8.290 nan 0.000 0.494 375 K N -2.021 118.384 120.400 0.008 0.000 2.548 375 K HA 0.833 5.153 4.320 -0.002 0.000 0.282 375 K C -1.102 175.517 176.600 0.030 0.000 1.006 375 K CA -0.930 55.361 56.287 0.007 0.000 0.892 375 K CB 2.125 34.610 32.500 -0.024 0.000 1.499 375 K HN 1.511 nan 8.250 nan 0.000 0.433 376 V N -2.312 117.623 119.914 0.035 0.000 3.216 376 V HA 0.811 4.930 4.120 -0.002 0.000 0.302 376 V C -1.196 174.933 176.094 0.059 0.000 1.286 376 V CA -1.087 61.222 62.300 0.017 0.000 1.048 376 V CB 1.320 33.160 31.823 0.028 0.000 1.081 376 V HN 0.933 nan 8.190 nan 0.000 0.442 377 F N 1.354 121.242 119.950 -0.104 0.000 2.599 377 F HA 0.994 5.520 4.527 -0.001 0.000 0.311 377 F C -0.712 174.991 175.800 -0.162 0.000 1.076 377 F CA -1.047 56.859 58.000 -0.157 0.000 0.937 377 F CB 1.757 40.646 39.000 -0.185 0.000 1.282 377 F HN 0.741 nan 8.300 nan 0.000 0.460 378 V N 0.260 120.181 119.914 0.011 0.000 2.960 378 V HA 1.080 5.199 4.120 -0.002 0.000 0.315 378 V C 0.098 175.879 176.094 -0.522 0.000 1.087 378 V CA -0.114 62.102 62.300 -0.141 0.000 0.982 378 V CB 0.627 32.506 31.823 0.093 0.000 1.039 378 V HN 2.179 nan 8.190 nan 0.000 0.437 379 G N 1.424 109.656 108.800 -0.947 0.000 2.408 379 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.204 379 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.204 379 G C -0.714 173.863 174.900 -0.537 0.000 1.186 379 G CA -0.132 43.976 45.100 -1.653 0.000 1.139 379 G HN 1.773 nan 8.290 nan 0.000 0.563 380 Y N 2.602 122.643 120.300 -0.430 0.000 2.632 380 Y HA 0.304 4.853 4.550 -0.001 0.000 0.329 380 Y C 1.594 177.486 175.900 -0.014 0.000 1.174 380 Y CA 1.788 59.794 58.100 -0.157 0.000 1.469 380 Y CB -0.107 38.272 38.460 -0.134 0.000 1.242 380 Y HN 0.805 nan 8.280 nan 0.000 0.540 381 N N 1.095 119.552 118.700 -0.404 0.000 2.948 381 N HA -0.244 4.495 4.740 -0.002 0.000 0.239 381 N C -0.537 174.955 175.510 -0.030 0.000 0.954 381 N CA 0.480 53.376 53.050 -0.257 0.000 0.941 381 N CB -1.029 37.311 38.487 -0.245 0.000 1.101 381 N HN 0.576 nan 8.380 nan 0.000 0.579 382 S N 0.079 115.739 115.700 -0.067 0.000 2.603 382 S HA 0.599 5.069 4.470 -0.002 0.000 0.268 382 S C 0.492 174.988 174.600 -0.172 0.000 1.317 382 S CA 0.380 58.412 58.200 -0.280 0.000 1.012 382 S CB 1.831 64.850 63.200 -0.302 0.000 0.926 382 S HN 0.274 nan 8.310 nan 0.000 0.539 383 T N -2.076 112.364 114.554 -0.190 0.000 2.865 383 T HA 0.783 5.132 4.350 -0.002 0.000 0.294 383 T C 0.831 175.499 174.700 -0.054 0.000 1.119 383 T CA -0.260 61.782 62.100 -0.098 0.000 1.007 383 T CB 0.741 69.547 68.868 -0.102 0.000 1.225 383 T HN 1.983 nan 8.240 nan 0.000 0.515 384 G N 1.134 109.922 108.800 -0.019 0.000 2.611 384 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.301 384 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.301 384 G C 1.274 176.197 174.900 0.038 0.000 1.233 384 G CA 1.090 46.192 45.100 0.003 0.000 0.993 384 G HN 1.872 nan 8.290 nan 0.000 0.553 385 A N -0.980 121.871 122.820 0.051 0.000 2.015 385 A HA 0.148 4.467 4.320 -0.002 0.000 0.219 385 A C 2.156 179.867 177.584 0.213 0.000 1.163 385 A CA 2.465 54.553 52.037 0.085 0.000 0.646 385 A CB -0.443 18.580 19.000 0.038 0.000 0.806 385 A HN 0.719 nan 8.150 nan 0.000 0.448 386 E N -0.532 119.781 120.200 0.188 0.000 2.047 386 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 386 E C 1.871 178.580 176.600 0.182 0.000 0.987 386 E CA 1.007 57.513 56.400 0.177 0.000 0.799 386 E CB -0.398 29.250 29.700 -0.087 0.000 0.752 386 E HN 0.490 nan 8.360 nan 0.000 0.449 387 L N 0.761 122.044 121.223 0.100 0.000 2.046 387 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 387 L C 2.205 179.203 176.870 0.214 0.000 1.077 387 L CA 1.656 56.578 54.840 0.137 0.000 0.747 387 L CB -0.327 41.771 42.059 0.064 0.000 0.896 387 L HN -0.055 nan 8.230 nan 0.000 0.432 388 R N -1.167 119.440 120.500 0.178 0.000 2.081 388 R HA -0.236 4.103 4.340 -0.002 0.000 0.235 388 R C 2.441 178.891 176.300 0.251 0.000 1.131 388 R CA 1.855 58.055 56.100 0.168 0.000 0.960 388 R CB -0.989 29.373 30.300 0.104 0.000 0.856 388 R HN 0.589 nan 8.270 nan 0.000 0.436 389 H N -0.507 118.676 119.070 0.190 0.000 2.321 389 H HA -0.160 4.396 4.556 -0.001 0.000 0.300 389 H C 1.574 177.056 175.328 0.256 0.000 1.087 389 H CA 1.932 58.103 56.048 0.205 0.000 1.319 389 H CB -0.664 29.277 29.762 0.299 0.000 1.379 389 H HN 0.376 nan 8.280 nan 0.000 0.501 390 W N 0.581 121.968 121.300 0.145 0.000 2.358 390 W HA -0.205 4.454 4.660 -0.002 0.000 0.303 390 W C 2.525 179.083 176.519 0.065 0.000 1.208 390 W CA 1.824 59.198 57.345 0.049 0.000 1.274 390 W CB -0.417 29.072 29.460 0.048 0.000 1.138 390 W HN 0.297 nan 8.180 nan 0.000 0.515 391 S N 0.500 116.348 115.700 0.248 0.000 2.368 391 S HA -0.187 4.282 4.470 -0.002 0.000 0.225 391 S C 1.339 175.973 174.600 0.057 0.000 1.030 391 S CA 1.953 60.229 58.200 0.127 0.000 0.999 391 S CB -0.467 62.822 63.200 0.148 0.000 0.844 391 S HN 0.160 nan 8.310 nan 0.000 0.459 392 D N 1.094 121.551 120.400 0.096 0.000 2.117 392 D HA -0.107 4.532 4.640 -0.002 0.000 0.197 392 D C 1.899 178.218 176.300 0.033 0.000 0.987 392 D CA 1.117 55.164 54.000 0.078 0.000 0.829 392 D CB -0.452 40.423 40.800 0.125 0.000 0.961 392 D HN 0.461 nan 8.370 nan 0.000 0.460 393 M N 0.144 119.738 119.600 -0.011 0.000 2.080 393 M HA -0.179 4.300 4.480 -0.002 0.000 0.260 393 M C 1.931 178.158 176.300 -0.122 0.000 1.068 393 M CA 1.413 56.654 55.300 -0.100 0.000 1.109 393 M CB -0.076 32.360 32.600 -0.273 0.000 1.342 393 M HN -0.012 nan 8.290 nan 0.000 0.405 394 L N -0.074 121.029 121.223 -0.201 0.000 2.201 394 L HA -0.088 4.251 4.340 -0.002 0.000 0.212 394 L C 2.578 179.428 176.870 -0.033 0.000 1.105 394 L CA 0.820 55.580 54.840 -0.134 0.000 0.775 394 L CB -0.753 41.203 42.059 -0.172 0.000 0.913 394 L HN 0.402 nan 8.230 nan 0.000 0.440 395 A N -0.289 122.521 122.820 -0.018 0.000 2.119 395 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 395 A C 0.635 178.222 177.584 0.005 0.000 1.152 395 A CA 0.755 52.794 52.037 0.005 0.000 0.708 395 A CB -0.384 18.625 19.000 0.016 0.000 0.805 395 A HN 0.486 nan 8.150 nan 0.000 0.460 396 N N 0.371 119.073 118.700 0.003 0.000 2.765 396 N HA 0.294 5.033 4.740 -0.002 0.000 0.277 396 N C -3.154 172.357 175.510 0.001 0.000 1.750 396 N CA -1.200 51.852 53.050 0.005 0.000 0.827 396 N CB 1.077 39.572 38.487 0.013 0.000 1.200 396 N HN 0.056 nan 8.380 nan 0.000 0.494 397 P HA -0.033 nan 4.420 nan 0.000 0.263 397 P C 0.221 177.503 177.300 -0.030 0.000 1.175 397 P CA 0.344 63.432 63.100 -0.019 0.000 0.761 397 P CB 0.532 32.210 31.700 -0.037 0.000 0.794 398 R N -1.246 119.228 120.500 -0.043 0.000 3.884 398 R HA -0.219 4.120 4.340 -0.002 0.000 0.464 398 R C 0.650 176.944 176.300 -0.011 0.000 0.963 398 R CA 1.060 57.137 56.100 -0.038 0.000 1.408 398 R CB -1.327 28.947 30.300 -0.042 0.000 2.054 398 R HN 0.496 nan 8.270 nan 0.000 0.522 399 R N 2.044 122.545 120.500 0.001 0.000 2.254 399 R HA 0.256 4.595 4.340 -0.002 0.000 0.318 399 R C -2.440 173.880 176.300 0.033 0.000 1.031 399 R CA -1.772 54.337 56.100 0.015 0.000 0.905 399 R CB 0.906 31.216 30.300 0.016 0.000 1.050 399 R HN -0.180 nan 8.270 nan 0.000 0.456 400 P HA 0.185 nan 4.420 nan 0.000 0.281 400 P C -0.863 176.486 177.300 0.080 0.000 1.252 400 P CA -0.257 62.884 63.100 0.069 0.000 0.778 400 P CB 0.842 32.580 31.700 0.064 0.000 0.895 401 I N 2.218 122.864 120.570 0.127 0.000 2.410 401 I HA 0.470 4.639 4.170 -0.002 0.000 0.286 401 I C 0.243 176.490 176.117 0.216 0.000 1.009 401 I CA -1.151 60.239 61.300 0.151 0.000 1.111 401 I CB 1.149 39.267 38.000 0.197 0.000 1.262 401 I HN 0.316 nan 8.210 nan 0.000 0.443 402 A N 6.621 129.473 122.820 0.054 0.000 2.306 402 A HA 0.725 5.044 4.320 -0.002 0.000 0.314 402 A C -0.310 177.085 177.584 -0.315 0.000 1.164 402 A CA -0.339 51.659 52.037 -0.065 0.000 0.822 402 A CB 1.457 20.409 19.000 -0.080 0.000 1.130 402 A HN 0.781 nan 8.150 nan 0.000 0.496 403 Q N 0.986 120.433 119.800 -0.589 0.000 2.426 403 Q HA 0.331 4.670 4.340 -0.002 0.000 0.278 403 Q C -1.921 173.607 176.000 -0.787 0.000 1.007 403 Q CA -0.557 54.798 55.803 -0.746 0.000 0.850 403 Q CB 1.404 29.430 28.738 -1.187 0.000 1.427 403 Q HN 0.801 nan 8.270 nan 0.000 0.391 404 W N 1.429 122.409 121.300 -0.533 0.000 2.251 404 W HA 0.352 5.012 4.660 -0.000 0.000 0.329 404 W C -0.104 175.995 176.519 -0.700 0.000 1.234 404 W CA 0.408 57.499 57.345 -0.423 0.000 1.228 404 W CB 0.734 30.053 29.460 -0.236 0.000 1.135 404 W HN 0.575 nan 8.180 nan 0.000 0.576 405 H N -0.281 118.890 119.070 0.169 0.000 2.806 405 H HA 0.327 4.882 4.556 -0.001 0.000 0.367 405 H C -0.472 174.955 175.328 0.166 0.000 1.136 405 H CA -0.891 55.227 56.048 0.117 0.000 1.178 405 H CB 1.529 31.349 29.762 0.097 0.000 1.718 405 H HN 0.102 nan 8.280 nan 0.000 0.540 406 T N 3.559 118.242 114.554 0.214 0.000 2.832 406 T HA 0.240 4.589 4.350 -0.002 0.000 0.296 406 T C 0.501 175.283 174.700 0.137 0.000 0.968 406 T CA -0.600 61.585 62.100 0.141 0.000 1.107 406 T CB 0.240 69.152 68.868 0.073 0.000 0.916 406 T HN 0.207 nan 8.240 nan 0.000 0.517 407 L N 3.132 124.426 121.223 0.120 0.000 2.439 407 L HA 0.384 4.723 4.340 -0.002 0.000 0.269 407 L C 0.544 177.444 176.870 0.051 0.000 1.179 407 L CA -0.270 54.624 54.840 0.089 0.000 0.828 407 L CB 0.543 42.651 42.059 0.083 0.000 1.106 407 L HN 0.612 nan 8.230 nan 0.000 0.467 408 Q N 1.230 121.050 119.800 0.034 0.000 2.413 408 Q HA 0.482 4.821 4.340 -0.002 0.000 0.276 408 Q C -0.958 175.049 176.000 0.010 0.000 1.099 408 Q CA -0.954 54.859 55.803 0.017 0.000 0.814 408 Q CB 2.514 31.255 28.738 0.005 0.000 1.379 408 Q HN 0.482 nan 8.270 nan 0.000 0.436 409 V N 0.469 120.386 119.914 0.005 0.000 2.763 409 V HA -0.006 4.113 4.120 -0.002 0.000 0.306 409 V C 1.063 177.155 176.094 -0.003 0.000 1.059 409 V CA 0.617 62.917 62.300 0.000 0.000 1.138 409 V CB 1.091 32.913 31.823 -0.002 0.000 0.940 409 V HN 1.114 nan 8.190 nan 0.000 0.489 410 E N 1.764 121.958 120.200 -0.011 0.000 2.118 410 E HA -0.287 4.062 4.350 -0.002 0.000 0.195 410 E C 1.821 178.411 176.600 -0.017 0.000 0.992 410 E CA 1.706 58.094 56.400 -0.019 0.000 0.804 410 E CB 0.071 29.753 29.700 -0.031 0.000 0.741 410 E HN 1.009 nan 8.360 nan 0.000 0.458 411 E N 0.919 121.111 120.200 -0.014 0.000 2.070 411 E HA -0.252 4.097 4.350 -0.002 0.000 0.197 411 E C 1.772 178.367 176.600 -0.008 0.000 1.004 411 E CA 2.193 58.586 56.400 -0.013 0.000 0.805 411 E CB -0.054 29.640 29.700 -0.010 0.000 0.744 411 E HN 0.421 nan 8.360 nan 0.000 0.451 412 E N -0.725 119.473 120.200 -0.003 0.000 2.046 412 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 412 E C 2.214 178.827 176.600 0.021 0.000 0.982 412 E CA 1.226 57.628 56.400 0.004 0.000 0.800 412 E CB 0.047 29.747 29.700 0.001 0.000 0.756 412 E HN 0.138 nan 8.360 nan 0.000 0.449 413 V N 2.000 121.933 119.914 0.030 0.000 2.343 413 V HA -0.235 3.885 4.120 -0.002 0.000 0.247 413 V C 1.575 177.705 176.094 0.060 0.000 1.051 413 V CA 1.889 64.239 62.300 0.083 0.000 1.036 413 V CB -0.432 31.443 31.823 0.088 0.000 0.654 413 V HN 0.186 nan 8.190 nan 0.000 0.451 414 D N 0.452 120.851 120.400 -0.003 0.000 2.178 414 D HA -0.077 4.562 4.640 -0.002 0.000 0.202 414 D C 2.205 178.481 176.300 -0.040 0.000 0.974 414 D CA 1.479 55.452 54.000 -0.045 0.000 0.841 414 D CB -0.279 40.487 40.800 -0.056 0.000 0.953 414 D HN 0.436 nan 8.370 nan 0.000 0.478 415 A N 0.349 123.159 122.820 -0.017 0.000 1.972 415 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 415 A C 2.176 179.752 177.584 -0.013 0.000 1.169 415 A CA 1.062 53.089 52.037 -0.017 0.000 0.635 415 A CB -0.452 18.543 19.000 -0.009 0.000 0.810 415 A HN 0.169 nan 8.150 nan 0.000 0.446 416 M N -1.011 118.602 119.600 0.023 0.000 2.419 416 M HA 0.070 4.549 4.480 -0.002 0.000 0.264 416 M C 1.669 177.940 176.300 -0.047 0.000 1.082 416 M CA 0.898 56.231 55.300 0.054 0.000 1.119 416 M CB -0.166 32.556 32.600 0.204 0.000 1.398 416 M HN 0.343 nan 8.290 nan 0.000 0.453 417 L N -0.546 120.596 121.223 -0.136 0.000 2.375 417 L HA 0.191 4.530 4.340 -0.002 0.000 0.215 417 L C 1.314 178.070 176.870 -0.191 0.000 1.108 417 L CA -0.545 54.117 54.840 -0.297 0.000 0.830 417 L CB -0.298 41.551 42.059 -0.348 0.000 0.959 417 L HN 0.111 nan 8.230 nan 0.000 0.457 418 A N 0.144 122.892 122.820 -0.120 0.000 2.366 418 A HA 0.608 4.927 4.320 -0.002 0.000 0.249 418 A C -0.050 177.489 177.584 -0.074 0.000 1.084 418 A CA 0.615 52.598 52.037 -0.090 0.000 0.794 418 A CB 0.396 19.357 19.000 -0.065 0.000 1.034 418 A HN 0.113 nan 8.150 nan 0.000 0.491 419 V N 0.000 119.878 119.914 -0.060 0.000 2.409 419 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 419 V CA 0.000 nan 62.300 nan 0.000 1.235 419 V CB 0.000 nan 31.823 nan 0.000 1.184 419 V HN 0.000 nan 8.190 nan 0.000 0.556