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 1ysr_1_C DATA FIRST_RESID 299 DATA SEQUENCE DDHVPVDITD LLDRAAHDAA RIYPDLDVSL VPSPTCIIVG LPAGLRLAVD DATA SEQUENCE NAIANAVKHG GATLVQLSAV SSRAGVEIAI DDNGSGVPEG ERQVVFERFX DATA SEQUENCE XXXXXXXXXX XLGLALVAQQ AQLHGGTASL ENSPLGGARL VLRLPGPS 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 299 D HA 0.000 nan 4.640 nan 0.000 0.175 299 D C 0.000 176.346 176.300 0.076 0.000 2.045 299 D CA 0.000 54.028 54.000 0.047 0.000 0.868 299 D CB 0.000 40.822 40.800 0.038 0.000 0.688 300 D N -0.371 120.097 120.400 0.113 0.000 2.219 300 D HA -0.078 4.561 4.640 -0.002 0.000 0.205 300 D C 0.043 176.390 176.300 0.077 0.000 0.970 300 D CA 1.012 55.063 54.000 0.086 0.000 0.851 300 D CB -0.023 40.819 40.800 0.071 0.000 0.943 300 D HN 0.384 nan 8.370 nan 0.000 0.488 301 H N 0.081 119.139 119.070 -0.019 0.000 2.742 301 H HA 0.290 4.846 4.556 -0.000 0.000 0.302 301 H C 0.271 175.604 175.328 0.009 0.000 1.069 301 H CA -0.421 55.621 56.048 -0.011 0.000 1.446 301 H CB 1.361 31.103 29.762 -0.034 0.000 1.462 301 H HN -0.140 nan 8.280 nan 0.000 0.499 302 V N 1.451 121.421 119.914 0.094 0.000 3.102 302 V HA 0.480 4.599 4.120 -0.002 0.000 0.312 302 V C -2.862 173.269 176.094 0.062 0.000 1.135 302 V CA -3.111 59.227 62.300 0.065 0.000 1.022 302 V CB 2.071 33.917 31.823 0.037 0.000 1.056 302 V HN 0.457 nan 8.190 nan 0.000 0.436 303 P HA 0.293 nan 4.420 nan 0.000 0.264 303 P C -0.862 176.459 177.300 0.036 0.000 1.193 303 P CA 0.247 63.373 63.100 0.043 0.000 0.763 303 P CB 0.728 32.447 31.700 0.032 0.000 0.810 304 V N 3.827 123.763 119.914 0.037 0.000 2.443 304 V HA 0.167 4.286 4.120 -0.002 0.000 0.293 304 V C -0.059 176.047 176.094 0.020 0.000 1.021 304 V CA -0.577 61.739 62.300 0.027 0.000 0.848 304 V CB 1.772 33.612 31.823 0.028 0.000 0.998 304 V HN 0.451 nan 8.190 nan 0.000 0.424 305 D N 4.799 125.208 120.400 0.016 0.000 2.359 305 D HA 0.138 4.777 4.640 -0.002 0.000 0.250 305 D C 1.022 177.327 176.300 0.009 0.000 1.264 305 D CA -0.153 53.855 54.000 0.013 0.000 0.911 305 D CB 0.952 41.760 40.800 0.013 0.000 1.056 305 D HN 0.291 nan 8.370 nan 0.000 0.499 306 I N 2.895 123.468 120.570 0.005 0.000 2.353 306 I HA -0.201 3.968 4.170 -0.002 0.000 0.248 306 I C 2.106 178.225 176.117 0.003 0.000 1.119 306 I CA 0.841 62.139 61.300 -0.004 0.000 1.417 306 I CB -0.989 37.004 38.000 -0.012 0.000 1.078 306 I HN 0.368 nan 8.210 nan 0.000 0.421 307 T N 0.293 114.851 114.554 0.007 0.000 2.708 307 T HA -0.224 4.125 4.350 -0.002 0.000 0.266 307 T C 1.624 176.337 174.700 0.021 0.000 1.037 307 T CA 1.902 64.009 62.100 0.012 0.000 1.146 307 T CB -0.331 68.544 68.868 0.012 0.000 0.865 307 T HN 0.296 nan 8.240 nan 0.000 0.435 308 D N 0.708 121.121 120.400 0.022 0.000 2.144 308 D HA -0.030 4.609 4.640 -0.002 0.000 0.200 308 D C 2.027 178.347 176.300 0.034 0.000 0.978 308 D CA 0.516 54.533 54.000 0.029 0.000 0.833 308 D CB -0.339 40.473 40.800 0.020 0.000 0.961 308 D HN 0.299 nan 8.370 nan 0.000 0.470 309 L N -0.138 121.099 121.223 0.023 0.000 2.017 309 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 309 L C 2.284 179.172 176.870 0.030 0.000 1.073 309 L CA 1.131 55.985 54.840 0.023 0.000 0.745 309 L CB -0.208 41.857 42.059 0.010 0.000 0.894 309 L HN 0.138 nan 8.230 nan 0.000 0.432 310 L N -0.493 120.744 121.223 0.024 0.000 2.083 310 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 310 L C 2.294 179.187 176.870 0.039 0.000 1.083 310 L CA 1.339 56.193 54.840 0.023 0.000 0.752 310 L CB -0.800 41.265 42.059 0.010 0.000 0.899 310 L HN 0.357 nan 8.230 nan 0.000 0.433 311 D N 0.325 120.761 120.400 0.060 0.000 2.097 311 D HA -0.158 4.481 4.640 -0.002 0.000 0.195 311 D C 2.348 178.773 176.300 0.209 0.000 0.989 311 D CA 1.292 55.361 54.000 0.115 0.000 0.827 311 D CB 0.101 40.981 40.800 0.133 0.000 0.966 311 D HN 0.149 nan 8.370 nan 0.000 0.456 312 R N 0.237 120.826 120.500 0.148 0.000 2.081 312 R HA -0.043 4.296 4.340 -0.002 0.000 0.235 312 R C 2.393 178.766 176.300 0.121 0.000 1.131 312 R CA 1.310 57.490 56.100 0.134 0.000 0.960 312 R CB -0.376 29.963 30.300 0.065 0.000 0.856 312 R HN 0.113 nan 8.270 nan 0.000 0.436 313 A N 1.401 124.269 122.820 0.081 0.000 1.908 313 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 313 A C 2.398 180.021 177.584 0.065 0.000 1.181 313 A CA 1.805 53.882 52.037 0.067 0.000 0.627 313 A CB -0.709 18.320 19.000 0.047 0.000 0.818 313 A HN 0.416 nan 8.150 nan 0.000 0.445 314 A N -0.828 122.012 122.820 0.033 0.000 1.877 314 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 314 A C 1.940 179.500 177.584 -0.039 0.000 1.186 314 A CA 1.871 53.889 52.037 -0.031 0.000 0.620 314 A CB -0.965 17.968 19.000 -0.112 0.000 0.822 314 A HN 0.682 nan 8.150 nan 0.000 0.443 315 H N -0.001 119.087 119.070 0.029 0.000 2.352 315 H HA -0.116 4.442 4.556 0.005 0.000 0.299 315 H C 1.615 176.960 175.328 0.028 0.000 1.097 315 H CA 1.829 57.892 56.048 0.025 0.000 1.311 315 H CB -0.006 29.766 29.762 0.017 0.000 1.377 315 H HN 0.441 nan 8.280 nan 0.000 0.504 316 D N -0.031 120.461 120.400 0.153 0.000 2.144 316 D HA -0.077 4.562 4.640 -0.002 0.000 0.200 316 D C 2.230 178.576 176.300 0.077 0.000 0.978 316 D CA 1.112 55.166 54.000 0.089 0.000 0.833 316 D CB -0.439 40.400 40.800 0.066 0.000 0.961 316 D HN 0.433 nan 8.370 nan 0.000 0.470 317 A N 0.994 123.882 122.820 0.113 0.000 1.969 317 A HA 0.000 4.319 4.320 -0.002 0.000 0.218 317 A C 2.281 179.988 177.584 0.204 0.000 1.169 317 A CA 1.848 54.010 52.037 0.209 0.000 0.635 317 A CB -0.559 18.585 19.000 0.240 0.000 0.810 317 A HN 0.223 nan 8.150 nan 0.000 0.445 318 A N -0.116 122.770 122.820 0.110 0.000 1.969 318 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 318 A C 2.219 179.845 177.584 0.070 0.000 1.169 318 A CA 1.364 53.449 52.037 0.080 0.000 0.635 318 A CB -0.374 18.643 19.000 0.030 0.000 0.810 318 A HN 0.573 nan 8.150 nan 0.000 0.445 319 R N -0.843 119.689 120.500 0.053 0.000 2.119 319 R HA 0.150 4.489 4.340 -0.002 0.000 0.222 319 R C 1.755 178.038 176.300 -0.030 0.000 1.088 319 R CA 1.263 57.374 56.100 0.018 0.000 0.984 319 R CB -0.284 30.025 30.300 0.015 0.000 0.884 319 R HN 0.524 nan 8.270 nan 0.000 0.447 320 I N -0.606 119.914 120.570 -0.084 0.000 2.480 320 I HA -0.115 4.054 4.170 -0.002 0.000 0.251 320 I C 0.068 175.981 176.117 -0.341 0.000 1.124 320 I CA 0.613 61.752 61.300 -0.268 0.000 1.444 320 I CB 0.268 37.989 38.000 -0.464 0.000 1.098 320 I HN -0.010 nan 8.210 nan 0.000 0.428 321 Y N 2.392 122.688 120.300 -0.007 0.000 2.331 321 Y HA 0.343 4.890 4.550 -0.006 0.000 0.338 321 Y C -2.091 173.802 175.900 -0.012 0.000 0.976 321 Y CA -3.367 54.725 58.100 -0.013 0.000 1.137 321 Y CB 0.206 38.655 38.460 -0.017 0.000 1.172 321 Y HN -0.078 nan 8.280 nan 0.000 0.478 322 P HA 0.058 nan 4.420 nan 0.000 0.275 322 P C -0.535 176.806 177.300 0.069 0.000 1.227 322 P CA -0.033 63.108 63.100 0.069 0.000 0.781 322 P CB 0.874 32.599 31.700 0.042 0.000 0.906 323 D N -0.580 119.846 120.400 0.044 0.000 2.716 323 D HA -0.170 4.469 4.640 -0.002 0.000 0.239 323 D C -0.529 175.785 176.300 0.022 0.000 1.125 323 D CA 0.855 54.871 54.000 0.026 0.000 0.681 323 D CB -1.277 39.534 40.800 0.018 0.000 1.070 323 D HN 0.260 nan 8.370 nan 0.000 0.432 324 L N 0.872 122.114 121.223 0.033 0.000 2.409 324 L HA 0.441 4.780 4.340 -0.002 0.000 0.272 324 L C -0.994 175.880 176.870 0.005 0.000 0.980 324 L CA -0.600 54.247 54.840 0.012 0.000 0.826 324 L CB 2.002 44.077 42.059 0.026 0.000 1.268 324 L HN -0.141 nan 8.230 nan 0.000 0.407 325 D N 4.286 124.677 120.400 -0.016 0.000 2.396 325 D HA 0.375 5.014 4.640 -0.002 0.000 0.225 325 D C -1.431 174.849 176.300 -0.034 0.000 1.121 325 D CA 0.158 54.146 54.000 -0.021 0.000 0.853 325 D CB 1.409 42.196 40.800 -0.022 0.000 1.043 325 D HN 0.365 nan 8.370 nan 0.000 0.500 326 V N 3.443 123.334 119.914 -0.038 0.000 2.623 326 V HA 0.747 4.866 4.120 -0.002 0.000 0.304 326 V C -1.168 174.880 176.094 -0.078 0.000 1.054 326 V CA -0.203 62.067 62.300 -0.050 0.000 0.882 326 V CB 1.674 33.478 31.823 -0.033 0.000 1.002 326 V HN 0.682 nan 8.190 nan 0.000 0.424 327 S N 5.987 121.642 115.700 -0.075 0.000 2.570 327 S HA 0.709 5.178 4.470 -0.002 0.000 0.270 327 S C -1.273 173.286 174.600 -0.068 0.000 1.149 327 S CA -0.814 57.327 58.200 -0.098 0.000 0.837 327 S CB 1.673 64.824 63.200 -0.082 0.000 1.124 327 S HN 1.264 nan 8.310 nan 0.000 0.465 328 L N 3.146 124.329 121.223 -0.068 0.000 2.313 328 L HA 0.586 4.925 4.340 -0.002 0.000 0.282 328 L C 0.031 176.887 176.870 -0.023 0.000 1.092 328 L CA -0.423 54.398 54.840 -0.032 0.000 0.831 328 L CB 0.948 42.999 42.059 -0.014 0.000 1.159 328 L HN 0.808 nan 8.230 nan 0.000 0.442 329 V N 4.580 124.484 119.914 -0.017 0.000 2.715 329 V HA 0.458 4.577 4.120 -0.002 0.000 0.299 329 V C -2.087 174.005 176.094 -0.004 0.000 1.054 329 V CA -1.636 60.657 62.300 -0.011 0.000 1.077 329 V CB -0.167 31.649 31.823 -0.011 0.000 0.972 329 V HN 0.818 nan 8.190 nan 0.000 0.484 330 P HA 0.084 nan 4.420 nan 0.000 0.259 330 P C -0.462 176.839 177.300 0.002 0.000 1.155 330 P CA 1.005 64.107 63.100 0.003 0.000 0.759 330 P CB 0.117 31.819 31.700 0.002 0.000 0.753 331 S N 3.578 119.280 115.700 0.004 0.000 2.537 331 S HA 0.525 4.994 4.470 -0.002 0.000 0.270 331 S C -2.617 171.986 174.600 0.006 0.000 1.142 331 S CA -1.072 57.130 58.200 0.004 0.000 0.870 331 S CB 1.424 64.626 63.200 0.003 0.000 1.112 331 S HN 0.334 nan 8.310 nan 0.000 0.466 332 P HA 0.192 nan 4.420 nan 0.000 0.272 332 P C -0.604 176.700 177.300 0.007 0.000 1.230 332 P CA -0.239 62.864 63.100 0.006 0.000 0.788 332 P CB 0.000 31.703 31.700 0.004 0.000 0.949 333 T N 1.388 115.946 114.554 0.008 0.000 2.853 333 T HA 0.197 4.546 4.350 -0.002 0.000 0.298 333 T C 0.010 174.715 174.700 0.008 0.000 0.978 333 T CA 0.149 62.254 62.100 0.009 0.000 1.152 333 T CB -0.601 68.272 68.868 0.010 0.000 0.914 333 T HN 0.381 nan 8.240 nan 0.000 0.539 334 C N 5.990 125.294 119.300 0.007 0.000 2.386 334 C HA 0.430 4.889 4.460 -0.002 0.000 0.318 334 C C 0.108 175.103 174.990 0.010 0.000 1.128 334 C CA -1.425 57.597 59.018 0.007 0.000 1.438 334 C CB -0.991 26.752 27.740 0.004 0.000 1.987 334 C HN 0.675 nan 8.230 nan 0.000 0.426 335 I N 4.935 125.513 120.570 0.013 0.000 2.371 335 I HA 0.432 4.601 4.170 -0.002 0.000 0.290 335 I C 0.437 176.568 176.117 0.023 0.000 1.028 335 I CA -0.099 61.212 61.300 0.018 0.000 1.345 335 I CB 0.082 38.094 38.000 0.019 0.000 1.407 335 I HN 0.709 nan 8.210 nan 0.000 0.501 336 I N 4.317 124.905 120.570 0.030 0.000 3.237 336 I HA 0.752 4.921 4.170 -0.002 0.000 0.308 336 I C -0.693 175.467 176.117 0.072 0.000 1.093 336 I CA -1.012 60.317 61.300 0.048 0.000 1.001 336 I CB 2.136 40.165 38.000 0.048 0.000 1.245 336 I HN 0.079 nan 8.210 nan 0.000 0.485 337 V N 1.745 121.722 119.914 0.105 0.000 2.435 337 V HA 0.912 5.031 4.120 -0.002 0.000 0.290 337 V C 0.464 176.701 176.094 0.238 0.000 1.030 337 V CA 0.373 62.755 62.300 0.136 0.000 0.881 337 V CB 0.538 32.429 31.823 0.113 0.000 0.983 337 V HN 1.154 nan 8.190 nan 0.000 0.445 338 G N 3.570 112.493 108.800 0.205 0.000 2.427 338 G HA2 0.454 4.413 3.960 -0.002 0.000 0.306 338 G HA3 0.454 4.413 3.960 -0.002 0.000 0.306 338 G C -1.890 173.003 174.900 -0.012 0.000 1.280 338 G CA -0.839 44.398 45.100 0.228 0.000 0.837 338 G HN 0.521 nan 8.290 nan 0.000 0.482 339 L N 2.432 123.737 121.223 0.137 0.000 2.297 339 L HA 0.334 4.673 4.340 -0.002 0.000 0.277 339 L C -1.251 175.642 176.870 0.037 0.000 1.040 339 L CA -1.847 52.957 54.840 -0.059 0.000 0.867 339 L CB 2.197 44.178 42.059 -0.130 0.000 1.244 339 L HN 0.378 nan 8.230 nan 0.000 0.433 340 P HA -0.213 nan 4.420 nan 0.000 0.215 340 P C 1.347 178.656 177.300 0.015 0.000 1.153 340 P CA 1.332 64.440 63.100 0.014 0.000 0.853 340 P CB 0.464 32.170 31.700 0.010 0.000 0.788 341 A N 0.527 123.355 122.820 0.015 0.000 1.877 341 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 341 A C 2.670 180.272 177.584 0.031 0.000 1.186 341 A CA 2.195 54.245 52.037 0.020 0.000 0.620 341 A CB -1.948 17.062 19.000 0.017 0.000 0.822 341 A HN 0.293 nan 8.150 nan 0.000 0.443 342 G N -0.315 108.510 108.800 0.041 0.000 2.422 342 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.218 342 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.218 342 G C 1.555 176.484 174.900 0.048 0.000 1.146 342 G CA 1.037 46.176 45.100 0.065 0.000 0.769 342 G HN 0.426 nan 8.290 nan 0.000 0.547 343 L N -0.168 121.064 121.223 0.016 0.000 2.093 343 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 343 L C 2.874 179.735 176.870 -0.014 0.000 1.085 343 L CA 1.165 55.976 54.840 -0.050 0.000 0.755 343 L CB -0.272 41.723 42.059 -0.106 0.000 0.904 343 L HN 0.143 nan 8.230 nan 0.000 0.435 344 R N 0.772 121.275 120.500 0.006 0.000 2.075 344 R HA -0.177 4.162 4.340 -0.002 0.000 0.232 344 R C 2.126 178.446 176.300 0.032 0.000 1.126 344 R CA 1.549 57.660 56.100 0.019 0.000 0.963 344 R CB -0.853 29.460 30.300 0.023 0.000 0.858 344 R HN 0.219 nan 8.270 nan 0.000 0.435 345 L N 0.400 121.646 121.223 0.038 0.000 2.012 345 L HA -0.073 4.266 4.340 -0.002 0.000 0.210 345 L C 2.157 179.060 176.870 0.056 0.000 1.073 345 L CA 2.411 57.282 54.840 0.053 0.000 0.748 345 L CB -1.044 41.051 42.059 0.060 0.000 0.891 345 L HN 0.275 nan 8.230 nan 0.000 0.431 346 A N -1.006 121.842 122.820 0.045 0.000 1.883 346 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 346 A C 2.270 179.879 177.584 0.042 0.000 1.186 346 A CA 2.361 54.424 52.037 0.044 0.000 0.624 346 A CB -1.268 17.745 19.000 0.021 0.000 0.822 346 A HN 0.344 nan 8.150 nan 0.000 0.444 347 V N 0.532 120.463 119.914 0.029 0.000 2.295 347 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 347 V C 2.226 178.346 176.094 0.044 0.000 1.049 347 V CA 2.311 64.628 62.300 0.029 0.000 1.024 347 V CB -0.908 30.927 31.823 0.020 0.000 0.648 347 V HN 0.499 nan 8.190 nan 0.000 0.447 348 D N -0.012 120.422 120.400 0.056 0.000 2.116 348 D HA -0.199 4.440 4.640 -0.002 0.000 0.193 348 D C 2.107 178.460 176.300 0.089 0.000 0.998 348 D CA 1.530 55.579 54.000 0.081 0.000 0.836 348 D CB -0.508 40.340 40.800 0.080 0.000 0.951 348 D HN 0.483 nan 8.370 nan 0.000 0.449 349 N N 0.154 118.900 118.700 0.077 0.000 2.188 349 N HA -0.128 4.611 4.740 -0.002 0.000 0.184 349 N C 1.715 177.259 175.510 0.056 0.000 1.018 349 N CA 1.063 54.160 53.050 0.077 0.000 0.858 349 N CB 0.117 38.649 38.487 0.075 0.000 0.989 349 N HN 0.061 nan 8.380 nan 0.000 0.426 350 A N 1.282 124.128 122.820 0.043 0.000 1.933 350 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 350 A C 2.180 179.763 177.584 -0.002 0.000 1.175 350 A CA 0.863 52.914 52.037 0.023 0.000 0.628 350 A CB -0.489 18.529 19.000 0.030 0.000 0.814 350 A HN 0.326 nan 8.150 nan 0.000 0.444 351 I N -0.552 120.018 120.570 -0.001 0.000 2.286 351 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 351 I C 2.968 179.009 176.117 -0.126 0.000 1.104 351 I CA 0.871 62.133 61.300 -0.063 0.000 1.397 351 I CB -0.318 37.667 38.000 -0.025 0.000 1.072 351 I HN 0.349 nan 8.210 nan 0.000 0.417 352 A N 1.030 123.847 122.820 -0.004 0.000 1.908 352 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 352 A C 2.004 179.587 177.584 -0.002 0.000 1.181 352 A CA 2.393 54.454 52.037 0.039 0.000 0.627 352 A CB -0.918 18.182 19.000 0.167 0.000 0.818 352 A HN 0.420 nan 8.150 nan 0.000 0.445 353 N N 0.135 118.869 118.700 0.056 0.000 2.084 353 N HA -0.058 4.681 4.740 -0.002 0.000 0.190 353 N C 1.898 177.426 175.510 0.031 0.000 1.030 353 N CA 1.676 54.804 53.050 0.130 0.000 0.849 353 N CB -0.379 38.145 38.487 0.063 0.000 1.012 353 N HN 0.464 nan 8.380 nan 0.000 0.423 354 A N 0.163 122.956 122.820 -0.046 0.000 1.892 354 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 354 A C 2.319 179.828 177.584 -0.125 0.000 1.188 354 A CA 1.613 53.603 52.037 -0.078 0.000 0.631 354 A CB -0.866 18.076 19.000 -0.096 0.000 0.822 354 A HN 0.131 nan 8.150 nan 0.000 0.447 355 V N -0.137 119.644 119.914 -0.221 0.000 2.273 355 V HA -0.186 3.933 4.120 -0.002 0.000 0.242 355 V C 2.426 178.395 176.094 -0.208 0.000 1.035 355 V CA 2.137 64.268 62.300 -0.281 0.000 1.013 355 V CB -0.677 30.786 31.823 -0.601 0.000 0.652 355 V HN 0.531 nan 8.190 nan 0.000 0.452 356 K N -0.646 119.608 120.400 -0.243 0.000 2.026 356 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 356 K C 2.105 178.430 176.600 -0.459 0.000 1.048 356 K CA 1.567 57.641 56.287 -0.354 0.000 0.929 356 K CB -0.256 31.949 32.500 -0.491 0.000 0.713 356 K HN 0.578 nan 8.250 nan 0.000 0.439 357 H N -1.173 117.877 119.070 -0.032 0.000 2.476 357 H HA 0.090 4.645 4.556 -0.002 0.000 0.292 357 H C 2.167 177.470 175.328 -0.041 0.000 1.019 357 H CA 1.150 57.178 56.048 -0.032 0.000 1.330 357 H CB 0.030 29.770 29.762 -0.036 0.000 1.451 357 H HN 0.300 nan 8.280 nan 0.000 0.535 358 G N -0.034 108.780 108.800 0.023 0.000 2.712 358 G HA2 0.111 4.070 3.960 -0.002 0.000 0.212 358 G HA3 0.111 4.070 3.960 -0.002 0.000 0.212 358 G C 1.282 176.163 174.900 -0.032 0.000 1.142 358 G CA 0.462 45.557 45.100 -0.008 0.000 0.789 358 G HN 0.581 nan 8.290 nan 0.000 0.535 359 G N -0.424 108.345 108.800 -0.053 0.000 2.225 359 G HA2 0.065 4.024 3.960 -0.002 0.000 0.267 359 G HA3 0.065 4.024 3.960 -0.002 0.000 0.267 359 G C 0.556 175.419 174.900 -0.061 0.000 1.024 359 G CA 0.416 45.483 45.100 -0.054 0.000 0.784 359 G HN 1.371 nan 8.290 nan 0.000 0.507 360 A N -0.136 122.635 122.820 -0.081 0.000 2.511 360 A HA 0.618 4.937 4.320 -0.002 0.000 0.242 360 A C 1.514 179.046 177.584 -0.086 0.000 1.069 360 A CA 1.454 53.442 52.037 -0.082 0.000 0.763 360 A CB 0.290 19.231 19.000 -0.098 0.000 1.001 360 A HN 1.586 nan 8.150 nan 0.000 0.498 361 T N -0.311 114.207 114.554 -0.061 0.000 3.044 361 T HA 0.422 4.771 4.350 -0.002 0.000 0.260 361 T C -0.062 174.609 174.700 -0.047 0.000 1.019 361 T CA 0.141 62.211 62.100 -0.050 0.000 0.921 361 T CB -0.271 68.579 68.868 -0.031 0.000 1.053 361 T HN 0.774 nan 8.240 nan 0.000 0.533 362 L N 1.261 122.452 121.223 -0.052 0.000 2.464 362 L HA 0.808 5.147 4.340 -0.002 0.000 0.266 362 L C -1.836 175.002 176.870 -0.054 0.000 0.965 362 L CA -0.965 53.847 54.840 -0.046 0.000 0.833 362 L CB 2.385 44.424 42.059 -0.033 0.000 1.296 362 L HN -0.005 nan 8.230 nan 0.000 0.405 363 V N 4.279 124.160 119.914 -0.055 0.000 2.760 363 V HA 0.573 4.692 4.120 -0.002 0.000 0.309 363 V C -0.912 175.157 176.094 -0.043 0.000 1.077 363 V CA -0.531 61.736 62.300 -0.055 0.000 0.910 363 V CB 2.054 33.833 31.823 -0.074 0.000 1.008 363 V HN 0.797 nan 8.190 nan 0.000 0.424 364 Q N 4.247 124.027 119.800 -0.034 0.000 2.330 364 Q HA 0.693 5.032 4.340 -0.002 0.000 0.269 364 Q C -1.405 174.581 176.000 -0.023 0.000 1.022 364 Q CA -0.580 55.206 55.803 -0.029 0.000 0.796 364 Q CB 2.891 31.615 28.738 -0.023 0.000 1.271 364 Q HN 0.590 nan 8.270 nan 0.000 0.450 365 L N 1.552 122.762 121.223 -0.022 0.000 2.334 365 L HA 0.718 5.057 4.340 -0.002 0.000 0.275 365 L C 0.034 176.897 176.870 -0.012 0.000 1.036 365 L CA -0.618 54.213 54.840 -0.015 0.000 0.807 365 L CB 1.535 43.586 42.059 -0.013 0.000 1.231 365 L HN 0.713 nan 8.230 nan 0.000 0.438 366 S N 0.871 116.566 115.700 -0.008 0.000 2.547 366 S HA 0.875 5.344 4.470 -0.002 0.000 0.270 366 S C -1.162 173.435 174.600 -0.005 0.000 1.150 366 S CA -0.734 57.462 58.200 -0.006 0.000 0.850 366 S CB 2.156 65.352 63.200 -0.007 0.000 1.118 366 S HN 0.844 nan 8.310 nan 0.000 0.461 367 A N 1.424 124.242 122.820 -0.004 0.000 2.381 367 A HA 0.784 5.103 4.320 -0.002 0.000 0.299 367 A C -1.179 176.403 177.584 -0.003 0.000 1.049 367 A CA -0.764 51.270 52.037 -0.005 0.000 0.715 367 A CB 1.613 20.610 19.000 -0.004 0.000 1.222 367 A HN 1.164 nan 8.150 nan 0.000 0.428 368 V N 2.682 122.593 119.914 -0.004 0.000 2.409 368 V HA 0.543 4.662 4.120 -0.002 0.000 0.291 368 V C 0.194 176.286 176.094 -0.003 0.000 1.020 368 V CA -0.443 61.855 62.300 -0.003 0.000 0.848 368 V CB 1.692 33.513 31.823 -0.003 0.000 0.990 368 V HN 1.011 nan 8.190 nan 0.000 0.430 369 S N 3.486 119.186 115.700 -0.001 0.000 2.654 369 S HA 0.913 5.382 4.470 -0.002 0.000 0.283 369 S C -0.056 174.544 174.600 0.000 0.000 1.180 369 S CA -0.590 57.610 58.200 0.000 0.000 1.021 369 S CB 1.866 65.067 63.200 0.002 0.000 1.018 369 S HN 1.026 nan 8.310 nan 0.000 0.532 370 S N 0.483 116.183 115.700 0.001 0.000 2.688 370 S HA 0.473 4.942 4.470 -0.002 0.000 0.275 370 S C 0.282 174.883 174.600 0.002 0.000 1.175 370 S CA -1.254 56.946 58.200 0.001 0.000 0.818 370 S CB 0.966 64.166 63.200 -0.001 0.000 1.157 370 S HN 0.613 nan 8.310 nan 0.000 0.482 371 R N 0.266 120.767 120.500 0.002 0.000 2.159 371 R HA 0.020 4.359 4.340 -0.002 0.000 0.237 371 R C 2.137 178.439 176.300 0.003 0.000 1.131 371 R CA 1.466 57.567 56.100 0.003 0.000 0.982 371 R CB -0.765 29.536 30.300 0.002 0.000 0.868 371 R HN 0.719 nan 8.270 nan 0.000 0.453 372 A N 0.241 123.062 122.820 0.002 0.000 2.072 372 A HA 0.301 4.620 4.320 -0.002 0.000 0.216 372 A C 1.153 178.740 177.584 0.005 0.000 1.156 372 A CA 1.152 53.191 52.037 0.002 0.000 0.701 372 A CB 0.123 19.122 19.000 -0.001 0.000 0.816 372 A HN 0.473 nan 8.150 nan 0.000 0.458 373 G N -2.281 106.522 108.800 0.004 0.000 2.384 373 G HA2 0.318 4.277 3.960 -0.002 0.000 0.150 373 G HA3 0.318 4.277 3.960 -0.002 0.000 0.150 373 G C -0.931 173.971 174.900 0.002 0.000 1.269 373 G CA 0.120 45.224 45.100 0.007 0.000 1.094 373 G HN 1.069 nan 8.290 nan 0.000 0.467 374 V N 0.557 120.470 119.914 -0.002 0.000 2.823 374 V HA 0.803 4.922 4.120 -0.002 0.000 0.312 374 V C -0.938 175.148 176.094 -0.013 0.000 1.072 374 V CA -0.376 61.920 62.300 -0.007 0.000 0.937 374 V CB 1.781 33.598 31.823 -0.009 0.000 1.013 374 V HN 0.917 nan 8.190 nan 0.000 0.430 375 E N 5.368 125.561 120.200 -0.012 0.000 2.102 375 E HA 0.484 4.833 4.350 -0.002 0.000 0.263 375 E C -1.068 175.523 176.600 -0.014 0.000 0.894 375 E CA -0.504 55.887 56.400 -0.015 0.000 0.746 375 E CB 1.151 30.845 29.700 -0.011 0.000 1.129 375 E HN 0.688 nan 8.360 nan 0.000 0.416 376 I N 3.504 124.063 120.570 -0.019 0.000 2.365 376 I HA 0.428 4.597 4.170 -0.002 0.000 0.291 376 I C 0.050 176.162 176.117 -0.009 0.000 1.004 376 I CA -0.440 60.850 61.300 -0.016 0.000 1.311 376 I CB 1.511 39.497 38.000 -0.024 0.000 1.401 376 I HN 0.502 nan 8.210 nan 0.000 0.491 377 A N 7.304 130.121 122.820 -0.005 0.000 2.365 377 A HA 0.853 5.172 4.320 -0.002 0.000 0.318 377 A C -0.847 176.738 177.584 0.000 0.000 1.091 377 A CA -0.469 51.569 52.037 0.001 0.000 0.763 377 A CB 0.986 19.987 19.000 0.000 0.000 1.248 377 A HN 0.599 nan 8.150 nan 0.000 0.442 378 I N 2.163 122.736 120.570 0.006 0.000 2.437 378 I HA 0.294 4.463 4.170 -0.002 0.000 0.279 378 I C -1.077 175.038 176.117 -0.004 0.000 1.028 378 I CA 0.121 61.421 61.300 -0.001 0.000 1.142 378 I CB 1.591 39.594 38.000 0.004 0.000 1.266 378 I HN 0.548 nan 8.210 nan 0.000 0.461 379 D N 4.433 124.826 120.400 -0.012 0.000 2.163 379 D HA 0.561 5.200 4.640 -0.002 0.000 0.248 379 D C -0.835 175.449 176.300 -0.025 0.000 1.035 379 D CA -0.263 53.728 54.000 -0.014 0.000 0.872 379 D CB 1.416 42.208 40.800 -0.013 0.000 1.183 379 D HN 0.629 nan 8.370 nan 0.000 0.445 380 D N -1.030 119.353 120.400 -0.027 0.000 2.552 380 D HA 0.274 4.913 4.640 -0.002 0.000 0.239 380 D C -0.350 175.931 176.300 -0.032 0.000 1.139 380 D CA -0.890 53.088 54.000 -0.038 0.000 0.914 380 D CB 0.798 41.568 40.800 -0.050 0.000 1.461 380 D HN 0.169 nan 8.370 nan 0.000 0.462 381 N N 0.119 118.797 118.700 -0.036 0.000 2.279 381 N HA 0.207 4.946 4.740 -0.002 0.000 0.226 381 N C 0.466 175.958 175.510 -0.030 0.000 1.126 381 N CA -0.466 52.567 53.050 -0.029 0.000 0.846 381 N CB 0.470 38.941 38.487 -0.027 0.000 1.050 381 N HN 0.504 nan 8.380 nan 0.000 0.502 382 G N 0.355 109.134 108.800 -0.035 0.000 2.489 382 G HA2 0.199 4.158 3.960 -0.002 0.000 0.271 382 G HA3 0.199 4.158 3.960 -0.002 0.000 0.271 382 G C 0.761 175.646 174.900 -0.024 0.000 1.427 382 G CA 0.073 45.154 45.100 -0.033 0.000 1.057 382 G HN 0.289 nan 8.290 nan 0.000 0.532 383 S N -1.268 114.420 115.700 -0.020 0.000 2.607 383 S HA 0.380 4.849 4.470 -0.002 0.000 0.224 383 S C 1.344 175.935 174.600 -0.016 0.000 0.969 383 S CA 0.714 58.905 58.200 -0.015 0.000 0.927 383 S CB -0.767 62.426 63.200 -0.010 0.000 0.772 383 S HN 2.311 nan 8.310 nan 0.000 0.533 384 G N 0.189 108.977 108.800 -0.020 0.000 2.782 384 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.228 384 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.228 384 G C -0.778 174.105 174.900 -0.030 0.000 1.372 384 G CA -0.501 44.585 45.100 -0.023 0.000 0.862 384 G HN 0.930 nan 8.290 nan 0.000 0.547 385 V N 2.299 122.191 119.914 -0.036 0.000 2.409 385 V HA 0.520 4.639 4.120 -0.002 0.000 0.291 385 V C -1.724 174.349 176.094 -0.035 0.000 1.020 385 V CA -1.128 61.142 62.300 -0.050 0.000 0.848 385 V CB 1.763 33.538 31.823 -0.081 0.000 0.990 385 V HN 0.721 nan 8.190 nan 0.000 0.430 386 P HA 0.030 nan 4.420 nan 0.000 0.265 386 P C 0.822 178.111 177.300 -0.019 0.000 1.187 386 P CA 0.117 63.203 63.100 -0.022 0.000 0.766 386 P CB 0.792 32.478 31.700 -0.022 0.000 0.820 387 E N 2.976 123.170 120.200 -0.010 0.000 2.097 387 E HA -0.198 4.151 4.350 -0.002 0.000 0.196 387 E C 1.998 178.596 176.600 -0.002 0.000 1.000 387 E CA 2.319 58.717 56.400 -0.003 0.000 0.804 387 E CB -1.139 28.561 29.700 0.000 0.000 0.740 387 E HN 0.584 nan 8.360 nan 0.000 0.454 388 G N -0.363 108.433 108.800 -0.007 0.000 2.509 388 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 388 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 388 G C 1.266 176.160 174.900 -0.010 0.000 1.124 388 G CA 0.609 45.706 45.100 -0.005 0.000 0.776 388 G HN 0.357 nan 8.290 nan 0.000 0.547 389 E N -0.337 119.849 120.200 -0.022 0.000 2.447 389 E HA 0.092 4.441 4.350 -0.002 0.000 0.195 389 E C 2.341 178.912 176.600 -0.048 0.000 1.028 389 E CA -0.340 56.036 56.400 -0.041 0.000 0.876 389 E CB 0.183 29.846 29.700 -0.061 0.000 0.885 389 E HN 0.308 nan 8.360 nan 0.000 0.500 390 R N 0.319 120.807 120.500 -0.019 0.000 2.280 390 R HA -0.090 4.249 4.340 -0.002 0.000 0.207 390 R C 1.577 177.938 176.300 0.102 0.000 1.043 390 R CA 0.861 56.964 56.100 0.004 0.000 1.006 390 R CB 0.139 30.460 30.300 0.035 0.000 0.885 390 R HN 0.067 nan 8.270 nan 0.000 0.467 391 Q N -0.828 119.030 119.800 0.096 0.000 2.304 391 Q HA 0.049 4.388 4.340 -0.002 0.000 0.204 391 Q C 1.985 178.066 176.000 0.135 0.000 0.936 391 Q CA 0.586 56.488 55.803 0.166 0.000 0.878 391 Q CB 0.249 29.044 28.738 0.094 0.000 0.983 391 Q HN 0.010 nan 8.270 nan 0.000 0.516 392 V N 0.359 120.297 119.914 0.040 0.000 2.626 392 V HA -0.176 3.943 4.120 -0.002 0.000 0.252 392 V C 2.048 178.113 176.094 -0.047 0.000 1.067 392 V CA 1.332 63.636 62.300 0.007 0.000 1.081 392 V CB -0.434 31.383 31.823 -0.010 0.000 0.686 392 V HN 0.238 nan 8.190 nan 0.000 0.468 393 V N -0.220 119.615 119.914 -0.132 0.000 2.469 393 V HA -0.253 3.866 4.120 -0.002 0.000 0.251 393 V C 2.014 177.901 176.094 -0.344 0.000 1.064 393 V CA 2.134 64.268 62.300 -0.277 0.000 1.066 393 V CB -0.498 31.086 31.823 -0.399 0.000 0.667 393 V HN 0.544 nan 8.190 nan 0.000 0.461 394 F N 0.442 120.335 119.950 -0.095 0.000 2.771 394 F HA 0.083 4.608 4.527 -0.003 0.000 0.299 394 F C 2.152 177.861 175.800 -0.153 0.000 1.177 394 F CA 0.965 58.893 58.000 -0.120 0.000 1.450 394 F CB -0.190 38.762 39.000 -0.081 0.000 1.114 394 F HN 0.321 nan 8.300 nan 0.000 0.587 395 E N -0.467 119.733 120.200 0.000 0.000 2.476 395 E HA 0.114 4.463 4.350 -0.002 0.000 0.199 395 E C 0.356 176.892 176.600 -0.107 0.000 1.021 395 E CA -0.011 56.367 56.400 -0.036 0.000 0.907 395 E CB 0.403 30.109 29.700 0.011 0.000 0.974 395 E HN 0.309 nan 8.360 nan 0.000 0.489 396 R N 0.121 120.520 120.500 -0.169 0.000 2.732 396 R HA 0.503 4.842 4.340 -0.002 0.000 0.278 396 R C -0.634 175.499 176.300 -0.279 0.000 0.976 396 R CA -0.645 55.379 56.100 -0.127 0.000 0.963 396 R CB 1.228 31.486 30.300 -0.071 0.000 1.150 396 R HN -0.138 nan 8.270 nan 0.000 0.478 411 G N 0.937 109.577 108.800 -0.267 0.000 2.704 411 G HA2 0.553 4.512 3.960 -0.002 0.000 0.279 411 G HA3 0.553 4.512 3.960 -0.002 0.000 0.279 411 G C -0.749 174.027 174.900 -0.207 0.000 1.510 411 G CA -0.188 44.783 45.100 -0.214 0.000 1.144 411 G HN 0.065 nan 8.290 nan 0.000 0.564 412 L N 2.332 123.381 121.223 -0.290 0.000 3.168 412 L HA 0.226 4.565 4.340 -0.002 0.000 0.277 412 L C 2.246 179.036 176.870 -0.134 0.000 1.245 412 L CA -0.053 54.645 54.840 -0.237 0.000 1.035 412 L CB 0.917 42.684 42.059 -0.486 0.000 1.399 412 L HN 0.616 nan 8.230 nan 0.000 0.580 413 A N 0.471 123.075 122.820 -0.361 0.000 1.978 413 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 413 A C 2.127 179.519 177.584 -0.321 0.000 1.170 413 A CA 1.487 53.208 52.037 -0.526 0.000 0.636 413 A CB -0.319 17.793 19.000 -1.480 0.000 0.810 413 A HN 0.431 nan 8.150 nan 0.000 0.448 414 L N -0.665 120.428 121.223 -0.217 0.000 2.083 414 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 414 L C 2.526 179.429 176.870 0.056 0.000 1.083 414 L CA 1.130 55.989 54.840 0.031 0.000 0.752 414 L CB -0.487 41.641 42.059 0.114 0.000 0.899 414 L HN 0.276 nan 8.230 nan 0.000 0.433 415 V N -0.124 119.835 119.914 0.074 0.000 2.307 415 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 415 V C 2.712 178.855 176.094 0.082 0.000 1.045 415 V CA 1.789 64.157 62.300 0.112 0.000 1.024 415 V CB -0.894 31.052 31.823 0.204 0.000 0.651 415 V HN 0.476 nan 8.190 nan 0.000 0.449 416 A N -0.662 122.224 122.820 0.109 0.000 1.933 416 A HA -0.292 4.026 4.320 -0.002 0.000 0.218 416 A C 2.266 179.853 177.584 0.004 0.000 1.175 416 A CA 2.022 54.050 52.037 -0.016 0.000 0.628 416 A CB -0.535 18.473 19.000 0.014 0.000 0.814 416 A HN 0.622 nan 8.150 nan 0.000 0.444 417 Q N -1.007 118.815 119.800 0.036 0.000 2.050 417 Q HA -0.242 4.097 4.340 -0.002 0.000 0.202 417 Q C 2.104 178.157 176.000 0.088 0.000 0.980 417 Q CA 1.700 57.542 55.803 0.065 0.000 0.840 417 Q CB -0.153 28.644 28.738 0.098 0.000 0.898 417 Q HN 0.616 nan 8.270 nan 0.000 0.424 418 Q N -0.192 119.667 119.800 0.098 0.000 2.119 418 Q HA -0.077 4.262 4.340 -0.002 0.000 0.201 418 Q C 2.045 178.168 176.000 0.206 0.000 0.972 418 Q CA 1.286 57.187 55.803 0.163 0.000 0.847 418 Q CB -0.407 28.394 28.738 0.104 0.000 0.903 418 Q HN 0.493 nan 8.270 nan 0.000 0.433 419 A N 1.229 124.092 122.820 0.073 0.000 1.883 419 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 419 A C 2.108 179.745 177.584 0.087 0.000 1.186 419 A CA 1.845 53.905 52.037 0.038 0.000 0.624 419 A CB -0.657 18.308 19.000 -0.058 0.000 0.822 419 A HN 0.383 nan 8.150 nan 0.000 0.444 420 Q N -0.410 119.425 119.800 0.058 0.000 2.084 420 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 420 Q C 2.053 178.097 176.000 0.074 0.000 0.978 420 Q CA 1.452 57.283 55.803 0.047 0.000 0.844 420 Q CB -0.228 28.526 28.738 0.027 0.000 0.898 420 Q HN 0.706 nan 8.270 nan 0.000 0.426 421 L N -0.144 121.140 121.223 0.102 0.000 2.261 421 L HA -0.188 4.151 4.340 -0.002 0.000 0.216 421 L C 1.275 178.144 176.870 -0.003 0.000 1.114 421 L CA 1.068 55.940 54.840 0.053 0.000 0.777 421 L CB -0.234 41.844 42.059 0.032 0.000 0.910 421 L HN 0.298 nan 8.230 nan 0.000 0.440 422 H N -1.048 118.084 119.070 0.103 0.000 2.549 422 H HA 0.239 4.795 4.556 -0.001 0.000 0.279 422 H C 1.433 176.793 175.328 0.053 0.000 1.018 422 H CA 0.362 56.480 56.048 0.117 0.000 1.175 422 H CB 0.421 30.232 29.762 0.080 0.000 1.485 422 H HN 0.240 nan 8.280 nan 0.000 0.543 423 G N 0.392 109.257 108.800 0.108 0.000 2.198 423 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.260 423 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.260 423 G C 0.586 175.512 174.900 0.044 0.000 1.025 423 G CA 0.305 45.436 45.100 0.052 0.000 0.769 423 G HN 0.759 nan 8.290 nan 0.000 0.507 424 G N -1.525 107.306 108.800 0.052 0.000 3.016 424 G HA2 0.978 4.937 3.960 -0.002 0.000 0.270 424 G HA3 0.978 4.937 3.960 -0.002 0.000 0.270 424 G C -0.056 174.826 174.900 -0.029 0.000 1.352 424 G CA 0.525 45.633 45.100 0.013 0.000 1.060 424 G HN 1.354 nan 8.290 nan 0.000 0.538 425 T N -3.400 111.116 114.554 -0.063 0.000 2.916 425 T HA 0.771 5.120 4.350 -0.002 0.000 0.292 425 T C -0.592 174.000 174.700 -0.181 0.000 1.055 425 T CA -0.363 61.663 62.100 -0.122 0.000 1.009 425 T CB 1.962 70.765 68.868 -0.108 0.000 1.118 425 T HN 1.540 nan 8.240 nan 0.000 0.497 426 A N 1.407 124.025 122.820 -0.336 0.000 2.393 426 A HA 0.898 5.217 4.320 -0.002 0.000 0.306 426 A C -0.054 177.113 177.584 -0.696 0.000 1.050 426 A CA -0.606 51.151 52.037 -0.466 0.000 0.724 426 A CB 1.347 20.002 19.000 -0.574 0.000 1.248 426 A HN 1.697 nan 8.150 nan 0.000 0.424 427 S N 1.205 116.719 115.700 -0.310 0.000 2.685 427 S HA 0.855 5.324 4.470 -0.002 0.000 0.282 427 S C -1.551 173.186 174.600 0.228 0.000 1.159 427 S CA -0.726 57.432 58.200 -0.070 0.000 0.833 427 S CB 1.316 64.488 63.200 -0.047 0.000 1.151 427 S HN 0.836 nan 8.310 nan 0.000 0.485 428 L N 1.467 122.853 121.223 0.273 0.000 2.386 428 L HA 0.708 5.047 4.340 -0.002 0.000 0.271 428 L C -0.410 176.515 176.870 0.092 0.000 0.993 428 L CA -0.329 54.621 54.840 0.183 0.000 0.819 428 L CB 1.534 43.688 42.059 0.160 0.000 1.294 428 L HN 1.113 nan 8.230 nan 0.000 0.414 429 E N 2.033 122.266 120.200 0.056 0.000 2.450 429 E HA 0.499 4.848 4.350 -0.002 0.000 0.272 429 E C -1.047 175.564 176.600 0.018 0.000 0.967 429 E CA -1.113 55.305 56.400 0.031 0.000 0.818 429 E CB 1.212 30.926 29.700 0.023 0.000 1.401 429 E HN 0.344 nan 8.360 nan 0.000 0.450 430 N N 0.620 119.326 118.700 0.010 0.000 2.525 430 N HA 0.116 4.855 4.740 -0.002 0.000 0.271 430 N C -0.862 174.650 175.510 0.002 0.000 1.194 430 N CA -0.024 53.028 53.050 0.003 0.000 0.964 430 N CB 1.533 40.021 38.487 0.001 0.000 1.126 430 N HN 0.342 nan 8.380 nan 0.000 0.452 431 S N 0.912 116.611 115.700 -0.002 0.000 2.509 431 S HA 0.395 4.864 4.470 -0.002 0.000 0.297 431 S C -1.710 172.886 174.600 -0.006 0.000 1.118 431 S CA -1.746 56.451 58.200 -0.004 0.000 1.074 431 S CB 1.056 64.251 63.200 -0.008 0.000 1.038 431 S HN 0.233 nan 8.310 nan 0.000 0.498 432 P HA -0.020 nan 4.420 nan 0.000 0.224 432 P C 0.707 178.002 177.300 -0.009 0.000 1.142 432 P CA 0.959 64.055 63.100 -0.006 0.000 0.778 432 P CB 0.048 31.744 31.700 -0.006 0.000 0.764 433 L N -3.358 117.859 121.223 -0.011 0.000 2.529 433 L HA 0.269 4.608 4.340 -0.002 0.000 0.223 433 L C 1.787 178.648 176.870 -0.014 0.000 1.113 433 L CA 0.825 55.657 54.840 -0.014 0.000 0.861 433 L CB -0.400 41.649 42.059 -0.017 0.000 1.012 433 L HN 0.136 nan 8.230 nan 0.000 0.461 434 G N -0.837 107.955 108.800 -0.013 0.000 2.352 434 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.204 434 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.204 434 G C 0.583 175.474 174.900 -0.014 0.000 1.004 434 G CA -0.190 44.902 45.100 -0.013 0.000 0.648 434 G HN 0.422 nan 8.290 nan 0.000 0.491 435 G N 0.470 109.260 108.800 -0.017 0.000 3.365 435 G HA2 0.783 4.741 3.960 -0.002 0.000 0.185 435 G HA3 0.783 4.741 3.960 -0.002 0.000 0.185 435 G C 0.441 175.331 174.900 -0.016 0.000 1.565 435 G CA 0.741 45.830 45.100 -0.019 0.000 0.984 435 G HN 1.522 nan 8.290 nan 0.000 0.604 436 A N -0.787 122.022 122.820 -0.019 0.000 2.294 436 A HA 0.775 5.094 4.320 -0.002 0.000 0.330 436 A C -0.078 177.503 177.584 -0.005 0.000 1.133 436 A CA -0.586 51.443 52.037 -0.013 0.000 0.836 436 A CB 1.045 20.031 19.000 -0.023 0.000 1.190 436 A HN 0.553 nan 8.150 nan 0.000 0.492 437 R N 1.776 122.281 120.500 0.008 0.000 2.435 437 R HA 0.462 4.801 4.340 -0.002 0.000 0.308 437 R C -1.888 174.436 176.300 0.039 0.000 0.975 437 R CA -0.608 55.501 56.100 0.015 0.000 0.867 437 R CB 0.958 31.266 30.300 0.012 0.000 1.171 437 R HN 0.580 nan 8.270 nan 0.000 0.470 438 L N 5.962 127.213 121.223 0.047 0.000 2.264 438 L HA 0.444 4.783 4.340 -0.002 0.000 0.289 438 L C -1.332 175.577 176.870 0.065 0.000 1.044 438 L CA -0.469 54.428 54.840 0.095 0.000 0.807 438 L CB 1.681 43.803 42.059 0.106 0.000 1.192 438 L HN 0.385 nan 8.230 nan 0.000 0.425 439 V N 6.580 126.530 119.914 0.060 0.000 2.417 439 V HA 0.458 4.577 4.120 -0.002 0.000 0.291 439 V C -0.505 175.581 176.094 -0.012 0.000 1.024 439 V CA -0.650 61.659 62.300 0.016 0.000 0.861 439 V CB 1.612 33.438 31.823 0.005 0.000 0.985 439 V HN 0.663 nan 8.190 nan 0.000 0.436 440 L N 6.778 127.988 121.223 -0.022 0.000 2.325 440 L HA 0.629 4.968 4.340 -0.002 0.000 0.281 440 L C -0.230 176.612 176.870 -0.046 0.000 1.004 440 L CA -0.189 54.622 54.840 -0.047 0.000 0.823 440 L CB 1.381 43.417 42.059 -0.039 0.000 1.236 440 L HN 0.569 nan 8.230 nan 0.000 0.415 441 R N 6.095 126.564 120.500 -0.052 0.000 2.343 441 R HA 0.686 5.025 4.340 -0.002 0.000 0.320 441 R C -1.377 174.905 176.300 -0.030 0.000 0.956 441 R CA -0.640 55.438 56.100 -0.036 0.000 0.836 441 R CB 1.421 31.701 30.300 -0.034 0.000 1.151 441 R HN 0.590 nan 8.270 nan 0.000 0.450 442 L N 4.723 125.933 121.223 -0.022 0.000 2.365 442 L HA 0.549 4.888 4.340 -0.002 0.000 0.273 442 L C -2.152 174.728 176.870 0.017 0.000 1.000 442 L CA -2.421 52.418 54.840 -0.002 0.000 0.819 442 L CB 2.251 44.292 42.059 -0.030 0.000 1.284 442 L HN 0.342 nan 8.230 nan 0.000 0.418 443 P HA 0.144 nan 4.420 nan 0.000 0.274 443 P C -0.147 177.176 177.300 0.038 0.000 1.231 443 P CA -0.172 62.946 63.100 0.030 0.000 0.790 443 P CB 0.956 32.674 31.700 0.031 0.000 0.951 444 G N 1.993 110.808 108.800 0.026 0.000 2.562 444 G HA2 0.379 4.338 3.960 -0.002 0.000 0.275 444 G HA3 0.379 4.338 3.960 -0.002 0.000 0.275 444 G C -1.519 173.399 174.900 0.029 0.000 1.196 444 G CA -0.984 44.132 45.100 0.027 0.000 0.908 444 G HN 0.372 nan 8.290 nan 0.000 0.524 445 P HA 0.157 nan 4.420 nan 0.000 0.251 445 P C 0.570 177.880 177.300 0.017 0.000 1.223 445 P CA 0.089 63.206 63.100 0.028 0.000 0.796 445 P CB 0.650 32.370 31.700 0.033 0.000 1.068 446 S N 0.000 115.708 115.700 0.014 0.000 2.498 446 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 446 S CA 0.000 58.206 58.200 0.009 0.000 1.107 446 S CB 0.000 63.205 63.200 0.009 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517