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 3eoy_1_F DATA FIRST_RESID 295 DATA SEQUENCE NLRYPIADVS GGIGMSPNYR FRQSMWIGIV SYSGSGLNWR VQVNSDIFIV DATA SEQUENCE DDYIHICLPA FDGFSIADGG DLSLNFVTGL LPPLLTGDTE PAFHNDVVTY DATA SEQUENCE GAQTVAIGLS SGGTPQYMSK NLWVEQWQDG VLRLRVEGGG SITHSNSKWP DATA SEQUENCE AMTVSYPRSF 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 295 N HA 0.000 nan 4.740 nan 0.000 0.220 295 N C 0.000 175.514 175.510 0.007 0.000 1.280 295 N CA 0.000 53.054 53.050 0.007 0.000 0.885 295 N CB 0.000 38.489 38.487 0.004 0.000 1.341 296 L N 1.530 122.760 121.223 0.011 0.000 2.296 296 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 296 L C -0.194 176.692 176.870 0.025 0.000 1.023 296 L CA -0.706 54.141 54.840 0.012 0.000 0.812 296 L CB 1.454 43.520 42.059 0.012 0.000 1.223 296 L HN -0.153 nan 8.230 nan 0.000 0.421 297 R N 2.788 123.300 120.500 0.020 0.000 2.255 297 R HA 0.224 4.564 4.340 -0.000 0.000 0.326 297 R C -0.595 175.739 176.300 0.057 0.000 0.986 297 R CA -0.899 55.228 56.100 0.045 0.000 0.847 297 R CB 1.050 31.369 30.300 0.033 0.000 1.111 297 R HN 0.390 nan 8.270 nan 0.000 0.452 298 Y N 5.591 125.865 120.300 -0.043 0.000 2.986 298 Y HA -0.091 4.459 4.550 -0.000 0.000 0.342 298 Y C -0.736 175.090 175.900 -0.124 0.000 1.275 298 Y CA -0.277 57.783 58.100 -0.068 0.000 1.527 298 Y CB 0.595 39.035 38.460 -0.033 0.000 1.296 298 Y HN 0.504 nan 8.280 nan 0.000 0.628 299 P HA -0.031 nan 4.420 nan 0.000 0.242 299 P C -0.329 176.650 177.300 -0.534 0.000 1.197 299 P CA 0.703 63.036 63.100 -1.279 0.000 0.765 299 P CB 0.051 30.744 31.700 -1.677 0.000 0.936 300 I N 0.956 121.356 120.570 -0.284 0.000 2.416 300 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 300 I C 0.876 176.968 176.117 -0.041 0.000 1.051 300 I CA -0.731 60.485 61.300 -0.140 0.000 1.375 300 I CB 0.321 38.261 38.000 -0.101 0.000 1.407 300 I HN -0.013 nan 8.210 nan 0.000 0.516 301 A N 5.126 127.938 122.820 -0.014 0.000 2.529 301 A HA 0.496 4.816 4.320 -0.000 0.000 0.296 301 A C -1.183 176.415 177.584 0.023 0.000 1.205 301 A CA -0.689 51.367 52.037 0.032 0.000 0.671 301 A CB 0.985 20.034 19.000 0.083 0.000 1.301 301 A HN 0.556 nan 8.150 nan 0.000 0.450 302 D N 0.018 120.438 120.400 0.032 0.000 2.316 302 D HA 0.468 5.108 4.640 -0.000 0.000 0.245 302 D C -1.013 175.304 176.300 0.029 0.000 1.171 302 D CA 0.305 54.319 54.000 0.025 0.000 0.856 302 D CB 0.817 41.631 40.800 0.023 0.000 1.090 302 D HN 0.238 nan 8.370 nan 0.000 0.476 303 V N 4.049 123.977 119.914 0.023 0.000 2.350 303 V HA 0.225 4.345 4.120 -0.000 0.000 0.285 303 V C 0.023 176.129 176.094 0.020 0.000 1.014 303 V CA -0.580 61.735 62.300 0.026 0.000 0.831 303 V CB 0.935 32.774 31.823 0.027 0.000 1.000 303 V HN 0.918 nan 8.190 nan 0.000 0.433 304 S N 3.315 119.028 115.700 0.021 0.000 3.405 304 S HA -0.158 4.312 4.470 -0.000 0.000 0.373 304 S C 1.345 175.953 174.600 0.013 0.000 0.939 304 S CA 1.014 59.224 58.200 0.017 0.000 1.295 304 S CB -1.690 61.519 63.200 0.015 0.000 0.919 304 S HN 2.572 nan 8.310 nan 0.000 0.535 305 G N 0.759 109.567 108.800 0.013 0.000 2.708 305 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.229 305 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.229 305 G C 1.007 175.913 174.900 0.009 0.000 1.236 305 G CA 0.562 45.669 45.100 0.010 0.000 0.749 305 G HN 2.193 nan 8.290 nan 0.000 0.515 306 G N -0.301 108.504 108.800 0.009 0.000 2.522 306 G HA2 0.585 4.545 3.960 -0.000 0.000 0.304 306 G HA3 0.585 4.545 3.960 -0.000 0.000 0.304 306 G C 0.094 174.998 174.900 0.006 0.000 1.210 306 G CA -0.578 44.525 45.100 0.006 0.000 0.960 306 G HN 0.700 nan 8.290 nan 0.000 0.497 307 I N 1.670 122.242 120.570 0.002 0.000 2.421 307 I HA 0.329 4.498 4.170 -0.000 0.000 0.291 307 I C 1.091 177.206 176.117 -0.004 0.000 1.089 307 I CA 0.330 61.629 61.300 -0.002 0.000 1.354 307 I CB 0.432 38.427 38.000 -0.007 0.000 1.413 307 I HN 0.546 nan 8.210 nan 0.000 0.513 308 G N 6.212 115.011 108.800 -0.002 0.000 3.243 308 G HA2 0.631 4.591 3.960 -0.000 0.000 0.248 308 G HA3 0.631 4.591 3.960 -0.000 0.000 0.248 308 G C -1.208 173.684 174.900 -0.013 0.000 1.267 308 G CA -0.718 44.381 45.100 -0.002 0.000 0.906 308 G HN 0.450 nan 8.290 nan 0.000 0.592 309 M N 1.260 120.860 119.600 0.001 0.000 2.243 309 M HA 0.533 5.013 4.480 -0.000 0.000 0.324 309 M C 0.079 176.402 176.300 0.038 0.000 1.031 309 M CA -0.570 54.724 55.300 -0.009 0.000 0.949 309 M CB 1.842 34.455 32.600 0.021 0.000 1.615 309 M HN 0.515 nan 8.290 nan 0.000 0.430 310 S N 5.477 121.192 115.700 0.025 0.000 2.546 310 S HA 0.160 4.630 4.470 -0.000 0.000 0.290 310 S C -1.914 172.790 174.600 0.173 0.000 1.262 310 S CA -0.946 57.325 58.200 0.119 0.000 1.083 310 S CB 0.489 63.817 63.200 0.213 0.000 0.859 310 S HN 0.600 nan 8.310 nan 0.000 0.495 311 P HA -0.061 nan 4.420 nan 0.000 0.219 311 P C 0.502 177.906 177.300 0.172 0.000 1.146 311 P CA 1.193 64.382 63.100 0.149 0.000 0.808 311 P CB -0.028 31.745 31.700 0.123 0.000 0.779 312 N N -2.240 116.581 118.700 0.202 0.000 2.381 312 N HA -0.180 4.560 4.740 -0.000 0.000 0.182 312 N C 1.520 177.176 175.510 0.242 0.000 1.025 312 N CA 0.458 53.623 53.050 0.193 0.000 0.888 312 N CB -0.577 38.030 38.487 0.199 0.000 0.965 312 N HN 0.221 nan 8.380 nan 0.000 0.438 313 Y N 1.529 121.917 120.300 0.147 0.000 2.314 313 Y HA 0.111 4.660 4.550 -0.001 0.000 0.294 313 Y C 1.877 177.803 175.900 0.044 0.000 1.119 313 Y CA 1.030 59.158 58.100 0.047 0.000 1.179 313 Y CB 0.083 38.407 38.460 -0.226 0.000 1.025 313 Y HN -0.125 nan 8.280 nan 0.000 0.541 314 R N -1.104 119.356 120.500 -0.068 0.000 2.057 314 R HA -0.009 4.330 4.340 -0.000 0.000 0.229 314 R C -0.420 175.919 176.300 0.065 0.000 1.136 314 R CA 1.199 57.242 56.100 -0.094 0.000 0.952 314 R CB -0.254 30.081 30.300 0.058 0.000 0.848 314 R HN 0.243 nan 8.270 nan 0.000 0.430 315 F N 0.642 120.572 119.950 -0.033 0.000 2.573 315 F HA 0.464 4.991 4.527 -0.000 0.000 0.316 315 F C -1.267 174.565 175.800 0.054 0.000 1.148 315 F CA -1.365 56.641 58.000 0.011 0.000 0.940 315 F CB 1.689 40.698 39.000 0.016 0.000 1.214 315 F HN -0.319 nan 8.300 nan 0.000 0.448 316 R N 4.370 124.463 120.500 -0.678 0.000 2.515 316 R HA 0.343 4.682 4.340 -0.000 0.000 0.291 316 R C -1.702 174.191 176.300 -0.679 0.000 1.046 316 R CA -0.483 55.310 56.100 -0.511 0.000 0.914 316 R CB 1.585 31.761 30.300 -0.207 0.000 1.191 316 R HN 0.790 nan 8.270 nan 0.000 0.435 317 Q N 2.353 121.801 119.800 -0.587 0.000 2.312 317 Q HA 0.690 5.030 4.340 -0.000 0.000 0.263 317 Q C -1.049 174.821 176.000 -0.218 0.000 0.995 317 Q CA -0.370 55.215 55.803 -0.364 0.000 0.853 317 Q CB 1.905 30.584 28.738 -0.099 0.000 1.300 317 Q HN 0.667 nan 8.270 nan 0.000 0.448 318 S N 2.615 118.161 115.700 -0.257 0.000 3.121 318 S HA 0.751 5.221 4.470 -0.000 0.000 0.324 318 S C -1.534 172.977 174.600 -0.148 0.000 1.192 318 S CA -0.625 57.479 58.200 -0.160 0.000 0.937 318 S CB 1.468 64.592 63.200 -0.127 0.000 1.336 318 S HN 0.692 nan 8.310 nan 0.000 0.664 319 M N 0.874 120.446 119.600 -0.046 0.000 2.534 319 M HA 0.370 4.850 4.480 -0.000 0.000 0.280 319 M C -2.491 173.911 176.300 0.171 0.000 1.217 319 M CA -0.345 54.969 55.300 0.023 0.000 0.893 319 M CB 2.322 34.925 32.600 0.006 0.000 1.730 319 M HN 0.781 nan 8.290 nan 0.000 0.483 320 W N 4.546 125.854 121.300 0.013 0.000 2.839 320 W HA 0.668 5.328 4.660 -0.000 0.000 0.334 320 W C -2.132 174.414 176.519 0.046 0.000 1.064 320 W CA -0.540 56.851 57.345 0.077 0.000 1.236 320 W CB 0.946 30.532 29.460 0.210 0.000 1.405 320 W HN 0.378 nan 8.180 nan 0.000 0.478 321 I N 7.318 127.539 120.570 -0.582 0.000 2.750 321 I HA 0.557 4.726 4.170 -0.000 0.000 0.279 321 I C 0.571 176.134 176.117 -0.923 0.000 1.206 321 I CA -0.137 60.787 61.300 -0.626 0.000 1.101 321 I CB 0.455 38.285 38.000 -0.284 0.000 1.431 321 I HN 0.526 nan 8.210 nan 0.000 0.551 322 G N 3.691 111.411 108.800 -1.800 0.000 3.217 322 G HA2 0.738 4.697 3.960 -0.000 0.000 0.213 322 G HA3 0.738 4.697 3.960 -0.000 0.000 0.213 322 G C -0.806 173.639 174.900 -0.758 0.000 1.294 322 G CA -0.464 43.920 45.100 -1.193 0.000 0.987 322 G HN 0.043 nan 8.290 nan 0.000 0.584 323 I N 1.242 121.689 120.570 -0.205 0.000 2.362 323 I HA 0.378 4.547 4.170 -0.000 0.000 0.289 323 I C -0.268 175.880 176.117 0.052 0.000 0.994 323 I CA -0.805 60.440 61.300 -0.091 0.000 1.158 323 I CB 1.072 39.044 38.000 -0.046 0.000 1.315 323 I HN -0.024 nan 8.210 nan 0.000 0.451 324 V N 5.661 125.543 119.914 -0.054 0.000 2.439 324 V HA 0.458 4.577 4.120 -0.000 0.000 0.282 324 V C 0.257 176.263 176.094 -0.146 0.000 1.039 324 V CA -0.294 61.941 62.300 -0.107 0.000 0.913 324 V CB 1.598 33.239 31.823 -0.304 0.000 0.983 324 V HN 0.848 nan 8.190 nan 0.000 0.460 325 S N 4.329 119.917 115.700 -0.186 0.000 2.605 325 S HA 0.558 5.027 4.470 -0.000 0.000 0.308 325 S C -0.972 173.402 174.600 -0.378 0.000 1.113 325 S CA -0.522 57.535 58.200 -0.239 0.000 1.049 325 S CB 1.171 64.268 63.200 -0.171 0.000 1.001 325 S HN 0.626 nan 8.310 nan 0.000 0.480 326 Y N 2.140 121.920 120.300 -0.865 0.000 2.326 326 Y HA 0.721 5.270 4.550 -0.001 0.000 0.324 326 Y C 0.274 175.825 175.900 -0.582 0.000 1.291 326 Y CA -0.058 57.505 58.100 -0.895 0.000 1.348 326 Y CB 1.243 38.713 38.460 -1.651 0.000 1.294 326 Y HN 0.715 nan 8.280 nan 0.000 0.525 327 S N 1.475 116.373 115.700 -1.337 0.000 2.580 327 S HA 0.647 5.117 4.470 -0.000 0.000 0.281 327 S C -1.116 173.010 174.600 -0.791 0.000 1.129 327 S CA 0.022 57.748 58.200 -0.789 0.000 0.862 327 S CB 0.744 63.684 63.200 -0.434 0.000 1.090 327 S HN 1.701 nan 8.310 nan 0.000 0.451 328 G N 1.316 109.878 108.800 -0.396 0.000 2.326 328 G HA2 0.427 4.386 3.960 -0.000 0.000 0.299 328 G HA3 0.427 4.386 3.960 -0.000 0.000 0.299 328 G C -0.063 174.805 174.900 -0.054 0.000 1.643 328 G CA 0.242 45.213 45.100 -0.215 0.000 0.916 328 G HN 1.775 nan 8.290 nan 0.000 0.700 329 S N -0.666 115.024 115.700 -0.016 0.000 3.641 329 S HA 0.063 4.533 4.470 -0.000 0.000 0.346 329 S C 2.509 177.128 174.600 0.032 0.000 1.074 329 S CA 2.422 60.638 58.200 0.027 0.000 1.026 329 S CB -1.258 61.984 63.200 0.069 0.000 0.908 329 S HN 2.950 nan 8.310 nan 0.000 0.479 330 G N -0.594 108.208 108.800 0.004 0.000 2.245 330 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 330 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 330 G C 0.051 174.974 174.900 0.037 0.000 0.985 330 G CA 0.395 45.502 45.100 0.012 0.000 0.625 330 G HN 0.730 nan 8.290 nan 0.000 0.536 331 L N 1.473 122.742 121.223 0.076 0.000 2.360 331 L HA 0.420 4.760 4.340 -0.000 0.000 0.276 331 L C -0.148 176.788 176.870 0.109 0.000 1.121 331 L CA -0.406 54.540 54.840 0.176 0.000 0.845 331 L CB 0.582 42.846 42.059 0.341 0.000 1.143 331 L HN 0.152 nan 8.230 nan 0.000 0.452 332 N N 4.955 123.753 118.700 0.164 0.000 2.260 332 N HA 0.573 5.313 4.740 -0.000 0.000 0.293 332 N C -1.495 174.182 175.510 0.279 0.000 1.058 332 N CA -0.484 52.605 53.050 0.064 0.000 0.824 332 N CB 2.796 41.290 38.487 0.011 0.000 1.551 332 N HN 0.636 nan 8.380 nan 0.000 0.475 333 W N 0.198 121.593 121.300 0.159 0.000 3.173 333 W HA 0.467 5.127 4.660 -0.001 0.000 0.313 333 W C -1.785 174.829 176.519 0.158 0.000 1.228 333 W CA -0.680 56.776 57.345 0.186 0.000 1.185 333 W CB 1.020 30.697 29.460 0.360 0.000 1.390 333 W HN 0.313 nan 8.180 nan 0.000 0.568 334 R N 0.902 121.704 120.500 0.503 0.000 2.867 334 R HA 0.786 5.126 4.340 -0.000 0.000 0.268 334 R C -1.394 175.102 176.300 0.327 0.000 1.014 334 R CA -0.931 55.347 56.100 0.297 0.000 0.946 334 R CB 2.778 33.145 30.300 0.113 0.000 1.208 334 R HN 0.303 nan 8.270 nan 0.000 0.477 335 V N 1.396 121.401 119.914 0.153 0.000 2.851 335 V HA 0.249 4.369 4.120 -0.000 0.000 0.307 335 V C -0.812 175.228 176.094 -0.089 0.000 1.129 335 V CA -0.953 61.383 62.300 0.059 0.000 0.932 335 V CB 1.898 33.752 31.823 0.051 0.000 1.024 335 V HN 0.617 nan 8.190 nan 0.000 0.426 336 Q N 2.214 121.958 119.800 -0.093 0.000 2.267 336 Q HA 0.650 4.990 4.340 -0.000 0.000 0.255 336 Q C -1.286 174.583 176.000 -0.217 0.000 0.923 336 Q CA 0.114 55.812 55.803 -0.175 0.000 0.925 336 Q CB 1.880 30.544 28.738 -0.124 0.000 1.195 336 Q HN 0.689 nan 8.270 nan 0.000 0.417 337 V N 3.930 123.638 119.914 -0.344 0.000 3.114 337 V HA 0.480 4.599 4.120 -0.000 0.000 0.308 337 V C -1.643 174.259 176.094 -0.320 0.000 1.168 337 V CA -0.771 61.354 62.300 -0.291 0.000 1.015 337 V CB 2.803 34.450 31.823 -0.294 0.000 1.050 337 V HN 0.897 nan 8.190 nan 0.000 0.433 338 N N 2.622 121.228 118.700 -0.156 0.000 2.518 338 N HA 0.664 5.404 4.740 -0.000 0.000 0.254 338 N C -1.155 174.357 175.510 0.003 0.000 0.979 338 N CA -0.262 52.727 53.050 -0.102 0.000 0.930 338 N CB 1.693 40.146 38.487 -0.056 0.000 1.152 338 N HN 0.846 nan 8.380 nan 0.000 0.505 339 S N 0.729 116.469 115.700 0.066 0.000 2.542 339 S HA 0.505 4.975 4.470 -0.000 0.000 0.293 339 S C -0.833 173.833 174.600 0.110 0.000 1.089 339 S CA -1.044 57.246 58.200 0.150 0.000 0.961 339 S CB 1.978 65.346 63.200 0.281 0.000 1.062 339 S HN 0.205 nan 8.310 nan 0.000 0.483 340 D N 0.866 121.290 120.400 0.041 0.000 2.329 340 D HA 0.483 5.123 4.640 -0.000 0.000 0.246 340 D C -0.431 175.694 176.300 -0.292 0.000 1.111 340 D CA -0.004 53.896 54.000 -0.166 0.000 0.941 340 D CB 0.992 41.658 40.800 -0.223 0.000 1.169 340 D HN 0.549 nan 8.370 nan 0.000 0.441 341 I N 1.539 121.771 120.570 -0.564 0.000 2.512 341 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 341 I C -1.126 174.581 176.117 -0.684 0.000 1.069 341 I CA -0.635 60.395 61.300 -0.449 0.000 1.056 341 I CB 1.252 39.129 38.000 -0.204 0.000 1.229 341 I HN 0.084 nan 8.210 nan 0.000 0.429 342 F N 6.453 126.430 119.950 0.046 0.000 2.495 342 F HA 0.597 5.124 4.527 -0.000 0.000 0.327 342 F C -0.021 175.776 175.800 -0.004 0.000 1.103 342 F CA -0.733 57.277 58.000 0.017 0.000 0.949 342 F CB 1.650 40.773 39.000 0.205 0.000 1.142 342 F HN 0.119 nan 8.300 nan 0.000 0.457 343 I N 3.963 124.559 120.570 0.043 0.000 2.382 343 I HA 0.436 4.605 4.170 -0.000 0.000 0.285 343 I C -1.147 174.984 176.117 0.024 0.000 1.007 343 I CA -0.784 60.499 61.300 -0.029 0.000 1.142 343 I CB 1.513 39.441 38.000 -0.120 0.000 1.289 343 I HN 0.218 nan 8.210 nan 0.000 0.453 344 V N 5.962 125.933 119.914 0.095 0.000 2.378 344 V HA 0.368 4.488 4.120 -0.000 0.000 0.288 344 V C 0.122 176.165 176.094 -0.086 0.000 1.016 344 V CA -0.478 61.864 62.300 0.070 0.000 0.840 344 V CB 1.019 32.959 31.823 0.195 0.000 0.994 344 V HN 0.837 nan 8.190 nan 0.000 0.431 345 D N 3.040 123.179 120.400 -0.435 0.000 3.845 345 D HA -0.239 4.401 4.640 -0.000 0.000 0.144 345 D C 0.480 176.573 176.300 -0.345 0.000 0.889 345 D CA 1.724 55.238 54.000 -0.811 0.000 1.096 345 D CB -0.288 40.365 40.800 -0.245 0.000 0.515 345 D HN 0.693 nan 8.370 nan 0.000 0.525 346 D N 0.287 120.670 120.400 -0.028 0.000 2.358 346 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 346 D C -0.059 176.102 176.300 -0.231 0.000 1.123 346 D CA 0.265 54.217 54.000 -0.079 0.000 0.833 346 D CB 0.046 40.761 40.800 -0.140 0.000 0.946 346 D HN 0.247 nan 8.370 nan 0.000 0.505 347 Y N 0.113 120.287 120.300 -0.210 0.000 2.549 347 Y HA 0.507 5.056 4.550 -0.001 0.000 0.339 347 Y C 0.061 175.668 175.900 -0.489 0.000 1.053 347 Y CA -1.103 56.791 58.100 -0.344 0.000 1.105 347 Y CB 2.481 40.760 38.460 -0.301 0.000 1.258 347 Y HN -0.215 nan 8.280 nan 0.000 0.478 348 I N 2.068 122.289 120.570 -0.582 0.000 2.533 348 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 348 I C -1.519 174.191 176.117 -0.679 0.000 1.056 348 I CA -0.565 60.378 61.300 -0.596 0.000 1.057 348 I CB 1.119 38.723 38.000 -0.660 0.000 1.240 348 I HN 0.647 nan 8.210 nan 0.000 0.423 349 H N 7.949 126.993 119.070 -0.043 0.000 2.489 349 H HA 0.500 5.056 4.556 -0.001 0.000 0.343 349 H C -0.894 174.486 175.328 0.087 0.000 1.086 349 H CA -0.536 55.567 56.048 0.092 0.000 1.198 349 H CB 2.218 32.127 29.762 0.244 0.000 1.490 349 H HN 0.481 nan 8.280 nan 0.000 0.504 350 I N 2.998 123.710 120.570 0.236 0.000 2.390 350 I HA 0.140 4.310 4.170 -0.000 0.000 0.283 350 I C -0.028 176.254 176.117 0.274 0.000 1.016 350 I CA -0.545 60.885 61.300 0.217 0.000 1.151 350 I CB 0.920 39.073 38.000 0.256 0.000 1.293 350 I HN 0.424 nan 8.210 nan 0.000 0.458 351 C N 7.370 126.822 119.300 0.254 0.000 2.210 351 C HA 0.330 4.789 4.460 -0.000 0.000 0.377 351 C C 0.779 175.918 174.990 0.249 0.000 1.037 351 C CA -0.758 58.422 59.018 0.270 0.000 1.405 351 C CB -1.710 26.216 27.740 0.310 0.000 1.802 351 C HN 0.555 nan 8.230 nan 0.000 0.495 352 L N 6.278 127.662 121.223 0.268 0.000 2.410 352 L HA 0.267 4.607 4.340 -0.000 0.000 0.273 352 L C -1.469 175.560 176.870 0.264 0.000 1.144 352 L CA -0.911 54.088 54.840 0.265 0.000 0.863 352 L CB 0.516 42.747 42.059 0.286 0.000 1.140 352 L HN 0.334 nan 8.230 nan 0.000 0.463 353 P HA 0.193 nan 4.420 nan 0.000 0.277 353 P C -0.798 176.704 177.300 0.337 0.000 1.271 353 P CA -0.594 62.644 63.100 0.231 0.000 0.795 353 P CB 0.993 32.794 31.700 0.168 0.000 1.101 354 A N 0.770 123.754 122.820 0.273 0.000 2.386 354 A HA 0.558 4.878 4.320 -0.000 0.000 0.248 354 A C -0.130 177.664 177.584 0.350 0.000 1.082 354 A CA 0.139 52.340 52.037 0.274 0.000 0.789 354 A CB -0.774 18.317 19.000 0.152 0.000 1.025 354 A HN 0.568 nan 8.150 nan 0.000 0.490 355 F N -0.997 119.038 119.950 0.140 0.000 2.711 355 F HA 0.661 5.187 4.527 -0.000 0.000 0.313 355 F C -1.170 174.684 175.800 0.091 0.000 1.141 355 F CA -1.533 56.507 58.000 0.067 0.000 0.941 355 F CB 1.020 40.021 39.000 0.003 0.000 1.349 355 F HN 0.410 nan 8.300 nan 0.000 0.464 356 D N 0.210 120.651 120.400 0.069 0.000 2.198 356 D HA 0.632 5.271 4.640 -0.000 0.000 0.247 356 D C -0.198 175.945 176.300 -0.262 0.000 1.010 356 D CA -0.178 53.755 54.000 -0.112 0.000 0.880 356 D CB 2.043 42.748 40.800 -0.159 0.000 1.209 356 D HN 1.006 nan 8.370 nan 0.000 0.451 357 G N -0.153 108.350 108.800 -0.494 0.000 2.827 357 G HA2 0.589 4.549 3.960 -0.000 0.000 0.296 357 G HA3 0.589 4.549 3.960 -0.000 0.000 0.296 357 G C -1.284 172.807 174.900 -1.348 0.000 1.362 357 G CA -0.553 43.831 45.100 -1.192 0.000 0.809 357 G HN 0.282 nan 8.290 nan 0.000 0.522 358 F N -0.012 119.180 119.950 -1.264 0.000 2.590 358 F HA 0.608 5.135 4.527 -0.000 0.000 0.379 358 F C 1.290 176.962 175.800 -0.214 0.000 1.154 358 F CA -0.598 57.022 58.000 -0.634 0.000 1.136 358 F CB 0.315 38.956 39.000 -0.597 0.000 1.601 358 F HN 0.295 nan 8.300 nan 0.000 0.504 359 S N 1.201 116.985 115.700 0.140 0.000 2.553 359 S HA 0.277 4.747 4.470 -0.000 0.000 0.293 359 S C -0.421 174.456 174.600 0.462 0.000 1.296 359 S CA -0.019 58.202 58.200 0.036 0.000 1.046 359 S CB -0.481 62.677 63.200 -0.070 0.000 0.810 359 S HN 0.480 nan 8.310 nan 0.000 0.505 360 I N -1.544 119.323 120.570 0.494 0.000 2.722 360 I HA 0.853 5.023 4.170 -0.000 0.000 0.295 360 I C -0.252 176.127 176.117 0.438 0.000 1.161 360 I CA -1.346 60.218 61.300 0.441 0.000 1.032 360 I CB 1.749 39.776 38.000 0.044 0.000 1.244 360 I HN 0.603 nan 8.210 nan 0.000 0.421 361 A N 3.546 126.667 122.820 0.502 0.000 2.272 361 A HA 0.283 4.603 4.320 -0.000 0.000 0.275 361 A C 0.592 178.326 177.584 0.251 0.000 1.096 361 A CA 0.142 52.367 52.037 0.314 0.000 0.822 361 A CB 0.430 19.575 19.000 0.241 0.000 1.088 361 A HN 0.944 nan 8.150 nan 0.000 0.495 362 D N -0.276 120.223 120.400 0.164 0.000 2.117 362 D HA 0.051 4.691 4.640 -0.000 0.000 0.197 362 D C 0.949 177.322 176.300 0.121 0.000 0.987 362 D CA 1.989 56.059 54.000 0.115 0.000 0.829 362 D CB -0.033 40.819 40.800 0.087 0.000 0.961 362 D HN 0.662 nan 8.370 nan 0.000 0.460 363 G N -1.361 107.512 108.800 0.123 0.000 2.487 363 G HA2 0.608 4.568 3.960 -0.000 0.000 0.314 363 G HA3 0.608 4.568 3.960 -0.000 0.000 0.314 363 G C -0.321 174.638 174.900 0.099 0.000 1.267 363 G CA -0.135 45.024 45.100 0.098 0.000 0.937 363 G HN 0.293 nan 8.290 nan 0.000 0.481 364 G N 0.675 109.535 108.800 0.100 0.000 2.682 364 G HA2 0.637 4.597 3.960 -0.000 0.000 0.290 364 G HA3 0.637 4.597 3.960 -0.000 0.000 0.290 364 G C -1.841 173.010 174.900 -0.081 0.000 1.425 364 G CA -0.707 44.379 45.100 -0.023 0.000 0.807 364 G HN 0.419 nan 8.290 nan 0.000 0.482 365 D N 0.136 120.368 120.400 -0.280 0.000 2.502 365 D HA 0.414 5.054 4.640 -0.000 0.000 0.249 365 D C -1.090 175.094 176.300 -0.193 0.000 1.092 365 D CA -0.299 53.584 54.000 -0.195 0.000 0.839 365 D CB 2.917 43.599 40.800 -0.198 0.000 1.264 365 D HN 0.148 nan 8.370 nan 0.000 0.511 366 L N 1.723 122.913 121.223 -0.055 0.000 2.287 366 L HA 0.313 4.653 4.340 -0.000 0.000 0.287 366 L C -0.607 176.195 176.870 -0.113 0.000 1.022 366 L CA -0.155 54.654 54.840 -0.053 0.000 0.814 366 L CB 1.358 43.443 42.059 0.043 0.000 1.217 366 L HN 0.177 nan 8.230 nan 0.000 0.420 367 S N 5.768 121.368 115.700 -0.166 0.000 2.498 367 S HA 0.614 5.083 4.470 -0.000 0.000 0.317 367 S C -0.558 173.917 174.600 -0.209 0.000 1.090 367 S CA -0.635 57.458 58.200 -0.179 0.000 1.089 367 S CB 1.074 64.163 63.200 -0.185 0.000 0.997 367 S HN 0.422 nan 8.310 nan 0.000 0.470 368 L N 3.284 124.317 121.223 -0.317 0.000 2.265 368 L HA 0.433 4.772 4.340 -0.000 0.000 0.288 368 L C 0.182 176.635 176.870 -0.695 0.000 1.058 368 L CA -0.711 53.793 54.840 -0.559 0.000 0.809 368 L CB 0.351 41.740 42.059 -1.116 0.000 1.179 368 L HN 0.537 nan 8.230 nan 0.000 0.429 369 N N 2.464 120.974 118.700 -0.317 0.000 2.521 369 N HA 0.184 4.924 4.740 -0.000 0.000 0.236 369 N C 0.139 175.549 175.510 -0.167 0.000 1.067 369 N CA -0.226 52.701 53.050 -0.205 0.000 0.939 369 N CB 0.345 38.826 38.487 -0.010 0.000 1.201 369 N HN 0.319 nan 8.380 nan 0.000 0.511 370 F N 2.097 121.983 119.950 -0.106 0.000 2.811 370 F HA 0.088 4.615 4.527 -0.000 0.000 0.301 370 F C 1.797 177.641 175.800 0.074 0.000 1.151 370 F CA -0.081 57.857 58.000 -0.104 0.000 1.412 370 F CB -0.041 38.869 39.000 -0.150 0.000 1.113 370 F HN 0.354 nan 8.300 nan 0.000 0.579 371 V N -0.728 119.293 119.914 0.179 0.000 2.759 371 V HA -0.138 3.982 4.120 -0.000 0.000 0.256 371 V C 0.962 177.156 176.094 0.168 0.000 1.080 371 V CA 1.661 64.041 62.300 0.134 0.000 1.101 371 V CB -1.302 30.550 31.823 0.049 0.000 0.698 371 V HN 0.453 nan 8.190 nan 0.000 0.477 372 T N -3.597 111.103 114.554 0.243 0.000 2.923 372 T HA 0.632 4.982 4.350 -0.000 0.000 0.311 372 T C 0.346 175.251 174.700 0.341 0.000 1.183 372 T CA 0.196 62.429 62.100 0.222 0.000 1.020 372 T CB 2.002 70.937 68.868 0.112 0.000 1.165 372 T HN 0.681 nan 8.240 nan 0.000 0.482 373 G N 1.076 110.011 108.800 0.225 0.000 2.255 373 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.196 373 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.196 373 G C -0.149 174.922 174.900 0.285 0.000 0.998 373 G CA -0.316 44.849 45.100 0.109 0.000 0.656 373 G HN 0.907 nan 8.290 nan 0.000 0.490 374 L N 1.065 122.528 121.223 0.401 0.000 2.417 374 L HA 0.649 4.988 4.340 -0.000 0.000 0.268 374 L C 0.545 177.501 176.870 0.143 0.000 1.158 374 L CA -0.907 54.113 54.840 0.299 0.000 0.819 374 L CB 1.133 43.325 42.059 0.221 0.000 1.112 374 L HN 0.203 nan 8.230 nan 0.000 0.458 375 L N 5.342 126.620 121.223 0.093 0.000 2.289 375 L HA 0.517 4.857 4.340 -0.000 0.000 0.285 375 L C -2.293 174.592 176.870 0.024 0.000 1.049 375 L CA -1.652 53.215 54.840 0.045 0.000 0.804 375 L CB 0.935 43.010 42.059 0.026 0.000 1.195 375 L HN 0.263 nan 8.230 nan 0.000 0.428 376 P HA 0.062 nan 4.420 nan 0.000 0.264 376 P C -2.203 175.095 177.300 -0.004 0.000 1.179 376 P CA -0.439 62.666 63.100 0.008 0.000 0.763 376 P CB -0.075 31.630 31.700 0.009 0.000 0.806 377 P HA 0.119 nan 4.420 nan 0.000 0.249 377 P C -0.307 176.981 177.300 -0.021 0.000 1.544 377 P CA 0.257 63.347 63.100 -0.015 0.000 0.932 377 P CB 0.272 31.959 31.700 -0.022 0.000 1.524 378 L N 0.797 122.009 121.223 -0.017 0.000 2.380 378 L HA 0.266 4.606 4.340 -0.000 0.000 0.273 378 L C 0.506 177.374 176.870 -0.003 0.000 1.138 378 L CA -0.406 54.419 54.840 -0.026 0.000 0.832 378 L CB 0.666 42.707 42.059 -0.031 0.000 1.124 378 L HN -0.038 nan 8.230 nan 0.000 0.454 379 L N 2.359 123.573 121.223 -0.016 0.000 2.342 379 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 379 L C 1.268 178.152 176.870 0.024 0.000 1.008 379 L CA -0.633 54.214 54.840 0.012 0.000 0.818 379 L CB 1.778 43.839 42.059 0.003 0.000 1.296 379 L HN 0.560 nan 8.230 nan 0.000 0.427 380 T N 0.856 115.462 114.554 0.087 0.000 2.849 380 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 380 T C 1.731 176.545 174.700 0.190 0.000 1.066 380 T CA 1.652 63.850 62.100 0.164 0.000 1.130 380 T CB -0.149 68.847 68.868 0.213 0.000 0.864 380 T HN 0.942 nan 8.240 nan 0.000 0.481 381 G N 1.219 110.088 108.800 0.116 0.000 2.471 381 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.219 381 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.219 381 G C 1.253 176.095 174.900 -0.095 0.000 1.125 381 G CA 0.476 45.613 45.100 0.061 0.000 0.775 381 G HN 0.397 nan 8.290 nan 0.000 0.548 382 D N 0.323 120.662 120.400 -0.102 0.000 2.310 382 D HA -0.085 4.555 4.640 -0.000 0.000 0.212 382 D C 2.657 178.788 176.300 -0.281 0.000 0.965 382 D CA 1.503 55.402 54.000 -0.169 0.000 0.879 382 D CB -0.035 40.680 40.800 -0.141 0.000 0.921 382 D HN 0.497 nan 8.370 nan 0.000 0.510 383 T N -1.909 112.449 114.554 -0.326 0.000 3.129 383 T HA 0.007 4.357 4.350 -0.000 0.000 0.251 383 T C 0.656 174.921 174.700 -0.725 0.000 1.117 383 T CA -0.339 61.488 62.100 -0.455 0.000 1.034 383 T CB 0.155 68.699 68.868 -0.540 0.000 0.968 383 T HN 0.010 nan 8.240 nan 0.000 0.526 384 E N 2.632 122.257 120.200 -0.959 0.000 2.324 384 E HA 0.227 4.577 4.350 -0.000 0.000 0.271 384 E C -2.556 173.566 176.600 -0.796 0.000 1.028 384 E CA -2.386 53.128 56.400 -1.476 0.000 0.890 384 E CB 0.678 29.714 29.700 -1.107 0.000 1.004 384 E HN 0.212 nan 8.360 nan 0.000 0.431 385 P HA 0.007 nan 4.420 nan 0.000 0.272 385 P C -0.295 176.547 177.300 -0.763 0.000 1.230 385 P CA 0.099 62.725 63.100 -0.789 0.000 0.788 385 P CB 0.887 31.691 31.700 -1.493 0.000 0.949 386 A N 2.164 124.584 122.820 -0.667 0.000 2.019 386 A HA -0.139 4.180 4.320 -0.000 0.000 0.219 386 A C 1.237 178.432 177.584 -0.648 0.000 1.164 386 A CA 1.380 53.129 52.037 -0.480 0.000 0.644 386 A CB -1.431 17.464 19.000 -0.176 0.000 0.805 386 A HN 0.666 nan 8.150 nan 0.000 0.449 387 F N -1.551 118.171 119.950 -0.380 0.000 2.696 387 F HA 0.320 4.847 4.527 -0.000 0.000 0.296 387 F C 0.894 176.541 175.800 -0.255 0.000 1.181 387 F CA -0.868 56.939 58.000 -0.322 0.000 1.411 387 F CB -1.272 37.643 39.000 -0.141 0.000 1.014 387 F HN 0.270 nan 8.300 nan 0.000 0.512 388 H N 1.095 120.091 119.070 -0.123 0.000 1.452 388 H HA -0.337 4.218 4.556 -0.000 0.000 0.090 388 H C 1.056 176.446 175.328 0.103 0.000 1.026 388 H CA 1.799 57.808 56.048 -0.065 0.000 1.901 388 H CB -1.401 28.368 29.762 0.011 0.000 2.257 388 H HN 0.552 nan 8.280 nan 0.000 0.961 389 N N 3.244 122.170 118.700 0.376 0.000 2.275 389 N HA 0.018 4.758 4.740 -0.000 0.000 0.236 389 N C -0.695 174.985 175.510 0.284 0.000 1.154 389 N CA -0.079 53.182 53.050 0.352 0.000 0.866 389 N CB 0.402 39.068 38.487 0.298 0.000 1.093 389 N HN 0.273 nan 8.380 nan 0.000 0.515 390 D N 0.787 121.371 120.400 0.308 0.000 2.361 390 D HA 0.060 4.699 4.640 -0.000 0.000 0.239 390 D C 0.139 176.530 176.300 0.152 0.000 1.200 390 D CA -0.009 54.103 54.000 0.187 0.000 0.915 390 D CB 1.996 42.877 40.800 0.135 0.000 1.170 390 D HN -0.153 nan 8.370 nan 0.000 0.444 391 V N 1.347 121.303 119.914 0.071 0.000 2.465 391 V HA 0.313 4.433 4.120 -0.000 0.000 0.279 391 V C 0.761 176.833 176.094 -0.036 0.000 1.045 391 V CA -0.266 62.069 62.300 0.059 0.000 0.938 391 V CB 1.252 33.113 31.823 0.064 0.000 0.986 391 V HN 0.430 nan 8.190 nan 0.000 0.467 392 V N 2.616 122.503 119.914 -0.045 0.000 3.119 392 V HA 0.749 4.868 4.120 -0.000 0.000 0.309 392 V C -0.113 175.960 176.094 -0.034 0.000 1.304 392 V CA -0.531 61.674 62.300 -0.158 0.000 1.057 392 V CB 2.270 33.799 31.823 -0.490 0.000 1.150 392 V HN 0.653 nan 8.190 nan 0.000 0.474 393 T N 0.467 114.938 114.554 -0.138 0.000 3.748 393 T HA 0.289 4.639 4.350 -0.000 0.000 0.281 393 T C -0.820 173.795 174.700 -0.141 0.000 0.977 393 T CA 0.072 61.936 62.100 -0.393 0.000 1.056 393 T CB -0.679 67.763 68.868 -0.711 0.000 1.138 393 T HN 0.715 nan 8.240 nan 0.000 0.498 394 Y N 1.716 122.014 120.300 -0.004 0.000 2.346 394 Y HA 0.432 4.981 4.550 -0.000 0.000 0.330 394 Y C 1.251 177.294 175.900 0.238 0.000 1.178 394 Y CA 0.903 59.060 58.100 0.095 0.000 1.331 394 Y CB 0.487 39.032 38.460 0.141 0.000 1.253 394 Y HN 0.516 nan 8.280 nan 0.000 0.529 395 G N 3.552 112.024 108.800 -0.546 0.000 2.225 395 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.267 395 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.267 395 G C 0.173 175.151 174.900 0.130 0.000 1.024 395 G CA 0.085 45.110 45.100 -0.124 0.000 0.784 395 G HN 1.283 nan 8.290 nan 0.000 0.507 396 A N -0.038 122.849 122.820 0.112 0.000 2.561 396 A HA 0.501 4.821 4.320 -0.000 0.000 0.251 396 A C 0.731 178.420 177.584 0.176 0.000 1.062 396 A CA 1.360 53.539 52.037 0.236 0.000 0.761 396 A CB 0.103 19.141 19.000 0.062 0.000 0.986 396 A HN 1.540 nan 8.150 nan 0.000 0.510 397 Q N 1.408 121.345 119.800 0.228 0.000 2.495 397 Q HA 0.659 4.998 4.340 -0.000 0.000 0.287 397 Q C -1.089 175.007 176.000 0.160 0.000 1.078 397 Q CA -0.829 55.072 55.803 0.163 0.000 0.793 397 Q CB 1.366 30.199 28.738 0.158 0.000 1.459 397 Q HN 0.404 nan 8.270 nan 0.000 0.422 398 T N 1.026 115.649 114.554 0.116 0.000 2.837 398 T HA 0.529 4.878 4.350 -0.000 0.000 0.285 398 T C -1.209 173.542 174.700 0.085 0.000 0.984 398 T CA -0.528 61.629 62.100 0.095 0.000 1.049 398 T CB 1.324 70.232 68.868 0.068 0.000 0.947 398 T HN 0.413 nan 8.240 nan 0.000 0.472 399 V N 2.440 122.396 119.914 0.071 0.000 2.711 399 V HA 0.743 4.862 4.120 -0.000 0.000 0.304 399 V C -0.856 175.242 176.094 0.008 0.000 1.097 399 V CA -0.786 61.551 62.300 0.060 0.000 0.906 399 V CB 1.453 33.340 31.823 0.106 0.000 1.015 399 V HN 1.088 nan 8.190 nan 0.000 0.427 400 A N 7.756 130.580 122.820 0.007 0.000 2.328 400 A HA 0.839 5.159 4.320 -0.000 0.000 0.284 400 A C -0.525 177.052 177.584 -0.011 0.000 1.160 400 A CA -0.343 51.697 52.037 0.006 0.000 0.818 400 A CB 0.303 19.322 19.000 0.032 0.000 1.087 400 A HN 0.838 nan 8.150 nan 0.000 0.504 401 I N 2.067 122.562 120.570 -0.125 0.000 2.465 401 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 401 I C 0.802 176.664 176.117 -0.424 0.000 1.014 401 I CA -0.597 60.491 61.300 -0.354 0.000 1.093 401 I CB 2.269 39.819 38.000 -0.750 0.000 1.267 401 I HN 0.718 nan 8.210 nan 0.000 0.431 402 G N 6.929 115.350 108.800 -0.632 0.000 2.339 402 G HA2 0.623 4.582 3.960 -0.000 0.000 0.287 402 G HA3 0.623 4.582 3.960 -0.000 0.000 0.287 402 G C -0.717 173.779 174.900 -0.673 0.000 1.163 402 G CA -0.384 44.023 45.100 -1.155 0.000 0.872 402 G HN 0.431 nan 8.290 nan 0.000 0.464 403 L N 2.451 123.326 121.223 -0.579 0.000 2.333 403 L HA 0.666 5.006 4.340 -0.000 0.000 0.280 403 L C 0.269 176.984 176.870 -0.258 0.000 1.004 403 L CA -0.710 53.881 54.840 -0.416 0.000 0.820 403 L CB 1.990 43.701 42.059 -0.580 0.000 1.247 403 L HN 0.693 nan 8.230 nan 0.000 0.416 404 S N 0.372 115.993 115.700 -0.131 0.000 2.651 404 S HA 0.535 5.004 4.470 -0.000 0.000 0.279 404 S C -0.342 174.257 174.600 -0.002 0.000 1.148 404 S CA -0.707 57.447 58.200 -0.076 0.000 0.837 404 S CB 2.055 65.192 63.200 -0.104 0.000 1.138 404 S HN 0.374 nan 8.310 nan 0.000 0.478 405 S N 0.485 116.183 115.700 -0.004 0.000 2.525 405 S HA 0.613 5.083 4.470 -0.000 0.000 0.242 405 S C 1.160 175.758 174.600 -0.003 0.000 1.164 405 S CA -0.110 58.095 58.200 0.009 0.000 1.154 405 S CB -0.123 63.085 63.200 0.013 0.000 0.875 405 S HN 1.686 nan 8.310 nan 0.000 0.482 406 G N 1.314 110.106 108.800 -0.014 0.000 2.659 406 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.212 406 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.212 406 G C 0.746 175.634 174.900 -0.021 0.000 1.226 406 G CA -0.050 45.041 45.100 -0.014 0.000 0.739 406 G HN 0.761 nan 8.290 nan 0.000 0.528 407 G N 0.037 108.825 108.800 -0.019 0.000 2.913 407 G HA2 0.381 4.341 3.960 -0.000 0.000 0.145 407 G HA3 0.381 4.341 3.960 -0.000 0.000 0.145 407 G C 0.692 175.576 174.900 -0.028 0.000 1.801 407 G CA 1.485 46.574 45.100 -0.019 0.000 1.033 407 G HN 1.315 nan 8.290 nan 0.000 0.495 408 T N 1.678 116.217 114.554 -0.025 0.000 2.832 408 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 408 T C -2.381 172.283 174.700 -0.060 0.000 0.968 408 T CA -1.177 60.907 62.100 -0.027 0.000 1.107 408 T CB 0.886 69.748 68.868 -0.011 0.000 0.916 408 T HN 0.102 nan 8.240 nan 0.000 0.517 409 P HA 0.288 nan 4.420 nan 0.000 0.280 409 P C -1.141 176.018 177.300 -0.235 0.000 1.244 409 P CA -0.375 62.587 63.100 -0.231 0.000 0.784 409 P CB 0.481 31.984 31.700 -0.328 0.000 0.913 410 Q N 2.423 122.036 119.800 -0.311 0.000 2.333 410 Q HA 0.321 4.661 4.340 -0.000 0.000 0.268 410 Q C -1.277 174.521 176.000 -0.337 0.000 1.007 410 Q CA -0.710 54.979 55.803 -0.189 0.000 0.810 410 Q CB 0.602 29.267 28.738 -0.121 0.000 1.264 410 Q HN 0.362 nan 8.270 nan 0.000 0.452 411 Y N 2.915 123.150 120.300 -0.109 0.000 2.316 411 Y HA 0.265 4.815 4.550 -0.000 0.000 0.331 411 Y C 0.217 176.042 175.900 -0.126 0.000 1.083 411 Y CA -0.342 57.680 58.100 -0.131 0.000 1.206 411 Y CB 0.823 39.218 38.460 -0.109 0.000 1.195 411 Y HN 0.422 nan 8.280 nan 0.000 0.497 412 M N 2.038 121.602 119.600 -0.060 0.000 2.268 412 M HA 0.281 4.760 4.480 -0.000 0.000 0.344 412 M C -0.349 175.922 176.300 -0.048 0.000 1.106 412 M CA -0.762 54.492 55.300 -0.076 0.000 1.010 412 M CB 1.618 34.125 32.600 -0.155 0.000 1.649 412 M HN 0.449 nan 8.290 nan 0.000 0.443 413 S N 3.618 119.305 115.700 -0.021 0.000 2.400 413 S HA 0.357 4.827 4.470 -0.000 0.000 0.295 413 S C 0.077 174.672 174.600 -0.008 0.000 1.113 413 S CA -0.557 57.639 58.200 -0.007 0.000 1.064 413 S CB 0.359 63.564 63.200 0.008 0.000 0.990 413 S HN 0.397 nan 8.310 nan 0.000 0.502 414 K N 2.511 122.900 120.400 -0.018 0.000 2.221 414 K HA 0.332 4.652 4.320 -0.000 0.000 0.243 414 K C -0.254 176.377 176.600 0.052 0.000 0.968 414 K CA -0.741 55.545 56.287 -0.002 0.000 0.846 414 K CB 1.534 33.999 32.500 -0.057 0.000 1.141 414 K HN 0.480 nan 8.250 nan 0.000 0.434 415 N N 1.974 120.729 118.700 0.091 0.000 2.438 415 N HA 0.385 5.124 4.740 -0.000 0.000 0.282 415 N C -1.490 174.084 175.510 0.107 0.000 1.037 415 N CA -0.410 52.746 53.050 0.177 0.000 0.942 415 N CB 0.783 39.452 38.487 0.304 0.000 1.136 415 N HN 0.366 nan 8.380 nan 0.000 0.481 416 L N 3.954 125.274 121.223 0.161 0.000 2.409 416 L HA 0.751 5.090 4.340 -0.000 0.000 0.262 416 L C -1.926 175.078 176.870 0.224 0.000 0.992 416 L CA -0.572 54.281 54.840 0.021 0.000 0.817 416 L CB 1.211 43.328 42.059 0.096 0.000 1.350 416 L HN 0.815 nan 8.230 nan 0.000 0.411 417 W N 2.599 123.990 121.300 0.151 0.000 3.066 417 W HA 0.621 5.280 4.660 -0.000 0.000 0.330 417 W C -2.143 174.481 176.519 0.176 0.000 1.253 417 W CA -1.195 56.242 57.345 0.154 0.000 1.187 417 W CB 0.325 29.850 29.460 0.108 0.000 1.434 417 W HN 0.245 nan 8.180 nan 0.000 0.572 418 V N 2.509 122.726 119.914 0.505 0.000 2.446 418 V HA 0.018 4.138 4.120 -0.000 0.000 0.276 418 V C 0.846 177.227 176.094 0.477 0.000 1.030 418 V CA 0.850 63.383 62.300 0.389 0.000 1.033 418 V CB 0.708 32.784 31.823 0.422 0.000 0.993 418 V HN 0.849 nan 8.190 nan 0.000 0.477 419 E N 4.134 124.522 120.200 0.313 0.000 2.079 419 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 419 E C 0.721 177.465 176.600 0.239 0.000 0.961 419 E CA 0.339 56.942 56.400 0.338 0.000 0.823 419 E CB 0.450 30.280 29.700 0.217 0.000 0.789 419 E HN 0.755 nan 8.360 nan 0.000 0.459 420 Q N -0.913 119.005 119.800 0.196 0.000 2.545 420 Q HA 0.203 4.543 4.340 -0.000 0.000 0.273 420 Q C -2.238 173.886 176.000 0.207 0.000 0.975 420 Q CA -0.730 55.202 55.803 0.215 0.000 0.876 420 Q CB 0.958 29.784 28.738 0.146 0.000 1.472 420 Q HN 0.248 nan 8.270 nan 0.000 0.389 421 W N 4.072 125.392 121.300 0.034 0.000 2.411 421 W HA 0.518 5.178 4.660 -0.000 0.000 0.317 421 W C -1.370 175.150 176.519 0.003 0.000 1.030 421 W CA -0.240 57.092 57.345 -0.022 0.000 1.239 421 W CB 1.429 30.829 29.460 -0.099 0.000 1.304 421 W HN 0.629 nan 8.180 nan 0.000 0.437 422 Q N 5.241 124.757 119.800 -0.474 0.000 2.271 422 Q HA 0.195 4.534 4.340 -0.000 0.000 0.268 422 Q C -0.739 174.818 176.000 -0.738 0.000 1.021 422 Q CA -0.462 55.066 55.803 -0.458 0.000 0.802 422 Q CB 1.430 30.064 28.738 -0.173 0.000 1.282 422 Q HN 0.560 nan 8.270 nan 0.000 0.431 423 D N 3.319 123.285 120.400 -0.723 0.000 2.697 423 D HA -0.199 4.441 4.640 -0.000 0.000 0.238 423 D C 0.635 176.556 176.300 -0.631 0.000 1.152 423 D CA 1.799 55.489 54.000 -0.518 0.000 0.666 423 D CB -1.284 39.354 40.800 -0.269 0.000 1.037 423 D HN 1.115 nan 8.370 nan 0.000 0.423 424 G N -1.909 106.201 108.800 -1.150 0.000 2.168 424 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.263 424 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.263 424 G C 0.330 174.961 174.900 -0.449 0.000 0.977 424 G CA 0.383 45.193 45.100 -0.484 0.000 0.659 424 G HN 0.695 nan 8.290 nan 0.000 0.533 425 V N 1.249 120.694 119.914 -0.781 0.000 2.350 425 V HA 0.593 4.712 4.120 -0.000 0.000 0.285 425 V C 0.149 175.967 176.094 -0.461 0.000 1.014 425 V CA -0.911 61.098 62.300 -0.485 0.000 0.831 425 V CB 1.543 33.154 31.823 -0.353 0.000 1.000 425 V HN 0.398 nan 8.190 nan 0.000 0.433 426 L N 6.213 127.310 121.223 -0.211 0.000 2.281 426 L HA 0.505 4.845 4.340 -0.000 0.000 0.285 426 L C 0.143 176.973 176.870 -0.066 0.000 1.074 426 L CA 0.247 55.109 54.840 0.037 0.000 0.817 426 L CB 0.640 42.879 42.059 0.300 0.000 1.168 426 L HN 0.666 nan 8.230 nan 0.000 0.434 427 R N 6.015 126.499 120.500 -0.026 0.000 2.310 427 R HA 0.575 4.914 4.340 -0.000 0.000 0.324 427 R C -1.526 174.768 176.300 -0.011 0.000 0.955 427 R CA -0.617 55.454 56.100 -0.048 0.000 0.830 427 R CB 0.664 30.928 30.300 -0.060 0.000 1.154 427 R HN 0.747 nan 8.270 nan 0.000 0.458 428 L N 3.832 125.034 121.223 -0.035 0.000 2.309 428 L HA 0.555 4.895 4.340 -0.000 0.000 0.282 428 L C 0.115 176.879 176.870 -0.176 0.000 1.036 428 L CA -1.186 53.618 54.840 -0.059 0.000 0.806 428 L CB 1.433 43.501 42.059 0.013 0.000 1.220 428 L HN 0.429 nan 8.230 nan 0.000 0.429 429 R N 1.903 122.137 120.500 -0.444 0.000 2.357 429 R HA 0.546 4.886 4.340 -0.000 0.000 0.296 429 R C -1.253 174.675 176.300 -0.620 0.000 1.052 429 R CA -0.279 55.471 56.100 -0.584 0.000 0.988 429 R CB 1.227 30.998 30.300 -0.881 0.000 1.025 429 R HN 0.432 nan 8.270 nan 0.000 0.469 430 V N 5.909 125.659 119.914 -0.274 0.000 2.398 430 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 430 V C -0.665 175.411 176.094 -0.030 0.000 1.014 430 V CA -0.529 61.713 62.300 -0.096 0.000 0.838 430 V CB 0.814 32.756 31.823 0.199 0.000 1.018 430 V HN 0.972 nan 8.190 nan 0.000 0.432 431 E N 3.232 123.389 120.200 -0.071 0.000 2.459 431 E HA 0.873 5.223 4.350 -0.000 0.000 0.275 431 E C 0.107 176.749 176.600 0.070 0.000 0.987 431 E CA -0.536 55.883 56.400 0.032 0.000 0.828 431 E CB 2.243 31.978 29.700 0.058 0.000 1.428 431 E HN 1.073 nan 8.360 nan 0.000 0.457 432 G N -1.134 107.714 108.800 0.079 0.000 2.760 432 G HA2 0.207 4.167 3.960 -0.000 0.000 0.246 432 G HA3 0.207 4.167 3.960 -0.000 0.000 0.246 432 G C 0.740 175.663 174.900 0.039 0.000 1.359 432 G CA 0.406 45.551 45.100 0.075 0.000 0.861 432 G HN 1.874 nan 8.290 nan 0.000 0.541 433 G N -1.356 107.464 108.800 0.034 0.000 2.143 433 G HA2 0.457 4.417 3.960 -0.000 0.000 0.249 433 G HA3 0.457 4.417 3.960 -0.000 0.000 0.249 433 G C 1.827 176.725 174.900 -0.004 0.000 0.981 433 G CA 0.711 45.817 45.100 0.009 0.000 0.665 433 G HN 3.275 nan 8.290 nan 0.000 0.528 434 G N -1.586 107.219 108.800 0.008 0.000 2.915 434 G HA2 0.317 4.277 3.960 -0.000 0.000 0.337 434 G HA3 0.317 4.277 3.960 -0.000 0.000 0.337 434 G C -0.019 174.872 174.900 -0.015 0.000 1.477 434 G CA 0.878 45.980 45.100 0.003 0.000 0.916 434 G HN 2.074 nan 8.290 nan 0.000 0.550 435 S N -1.497 114.196 115.700 -0.010 0.000 2.671 435 S HA 0.855 5.325 4.470 -0.000 0.000 0.277 435 S C -0.395 174.197 174.600 -0.013 0.000 1.165 435 S CA 0.158 58.343 58.200 -0.025 0.000 0.822 435 S CB 1.366 64.579 63.200 0.022 0.000 1.150 435 S HN 2.005 nan 8.310 nan 0.000 0.479 436 I N -0.675 119.886 120.570 -0.015 0.000 3.195 436 I HA 0.650 4.820 4.170 -0.000 0.000 0.313 436 I C -0.634 175.562 176.117 0.131 0.000 1.237 436 I CA -1.004 60.308 61.300 0.021 0.000 0.963 436 I CB 1.801 39.787 38.000 -0.024 0.000 1.278 436 I HN 0.590 nan 8.210 nan 0.000 0.460 437 T N 1.472 116.102 114.554 0.127 0.000 2.884 437 T HA 0.581 4.931 4.350 -0.000 0.000 0.298 437 T C -0.314 174.521 174.700 0.226 0.000 0.998 437 T CA -0.145 62.055 62.100 0.168 0.000 1.124 437 T CB 0.132 69.043 68.868 0.070 0.000 0.931 437 T HN 0.938 nan 8.240 nan 0.000 0.531 438 H N -0.293 118.774 119.070 -0.005 0.000 2.967 438 H HA 0.492 5.048 4.556 -0.000 0.000 0.318 438 H C -0.301 175.032 175.328 0.009 0.000 1.375 438 H CA -0.643 55.393 56.048 -0.019 0.000 1.132 438 H CB 0.723 30.453 29.762 -0.054 0.000 1.848 438 H HN 0.589 nan 8.280 nan 0.000 0.524 439 S N 0.033 115.701 115.700 -0.053 0.000 2.628 439 S HA 0.261 4.730 4.470 -0.000 0.000 0.246 439 S C -0.055 174.564 174.600 0.031 0.000 1.062 439 S CA -0.349 57.816 58.200 -0.058 0.000 1.028 439 S CB 0.369 63.569 63.200 -0.001 0.000 0.985 439 S HN 0.554 nan 8.310 nan 0.000 0.551 440 N N 1.881 120.606 118.700 0.042 0.000 2.262 440 N HA 0.589 5.328 4.740 -0.000 0.000 0.295 440 N C -1.589 173.901 175.510 -0.034 0.000 1.161 440 N CA -0.203 52.815 53.050 -0.053 0.000 0.767 440 N CB 2.285 40.712 38.487 -0.099 0.000 1.499 440 N HN 0.405 nan 8.380 nan 0.000 0.476 441 S N -0.564 115.040 115.700 -0.160 0.000 2.571 441 S HA 0.419 4.889 4.470 -0.000 0.000 0.284 441 S C -0.869 173.605 174.600 -0.211 0.000 1.128 441 S CA -0.924 57.158 58.200 -0.197 0.000 0.970 441 S CB 2.293 65.428 63.200 -0.107 0.000 1.039 441 S HN 0.490 nan 8.310 nan 0.000 0.485 442 K N 2.720 122.937 120.400 -0.305 0.000 2.265 442 K HA 0.468 4.787 4.320 -0.000 0.000 0.267 442 K C -1.621 174.810 176.600 -0.282 0.000 0.994 442 K CA -0.548 55.620 56.287 -0.199 0.000 0.860 442 K CB 0.672 33.078 32.500 -0.155 0.000 1.099 442 K HN 0.701 nan 8.250 nan 0.000 0.448 443 W N 5.436 126.448 121.300 -0.479 0.000 2.512 443 W HA 0.372 5.032 4.660 -0.000 0.000 0.335 443 W C -2.013 174.341 176.519 -0.275 0.000 1.088 443 W CA -2.086 54.959 57.345 -0.500 0.000 1.236 443 W CB 0.725 29.496 29.460 -1.148 0.000 1.307 443 W HN 0.472 nan 8.180 nan 0.000 0.567 444 P HA 0.390 nan 4.420 nan 0.000 0.279 444 P C -0.887 176.544 177.300 0.218 0.000 1.276 444 P CA -0.464 62.717 63.100 0.135 0.000 0.801 444 P CB 0.935 32.699 31.700 0.107 0.000 1.127 445 A N 1.681 124.616 122.820 0.191 0.000 2.409 445 A HA 0.517 4.837 4.320 -0.000 0.000 0.262 445 A C 0.260 177.981 177.584 0.228 0.000 1.113 445 A CA -0.074 52.098 52.037 0.225 0.000 0.790 445 A CB -0.651 18.453 19.000 0.174 0.000 1.046 445 A HN 0.479 nan 8.150 nan 0.000 0.496 446 M N 1.683 121.447 119.600 0.274 0.000 2.457 446 M HA 0.378 4.857 4.480 -0.000 0.000 0.300 446 M C -0.656 175.801 176.300 0.262 0.000 1.141 446 M CA -0.184 55.273 55.300 0.261 0.000 0.901 446 M CB 2.685 35.469 32.600 0.307 0.000 1.687 446 M HN 0.526 nan 8.290 nan 0.000 0.449 447 T N 2.266 116.967 114.554 0.245 0.000 2.770 447 T HA 0.571 4.921 4.350 -0.000 0.000 0.283 447 T C -0.610 174.269 174.700 0.298 0.000 0.988 447 T CA -0.526 61.735 62.100 0.268 0.000 0.957 447 T CB 1.179 70.190 68.868 0.238 0.000 0.930 447 T HN 0.389 nan 8.240 nan 0.000 0.443 448 V N 3.818 123.929 119.914 0.328 0.000 2.435 448 V HA 0.633 4.753 4.120 -0.000 0.000 0.290 448 V C -0.016 176.314 176.094 0.393 0.000 1.030 448 V CA -0.516 62.007 62.300 0.372 0.000 0.881 448 V CB 1.710 33.756 31.823 0.371 0.000 0.983 448 V HN 0.996 nan 8.190 nan 0.000 0.445 449 S N 3.738 119.711 115.700 0.455 0.000 2.632 449 S HA 0.988 5.458 4.470 -0.000 0.000 0.289 449 S C -1.223 173.690 174.600 0.521 0.000 1.115 449 S CA -0.775 57.620 58.200 0.326 0.000 0.889 449 S CB 2.168 65.622 63.200 0.424 0.000 1.116 449 S HN 0.910 nan 8.310 nan 0.000 0.486 450 Y N -3.269 117.085 120.300 0.090 0.000 2.721 450 Y HA 0.460 5.010 4.550 -0.001 0.000 0.357 450 Y C -3.749 171.889 175.900 -0.438 0.000 1.183 450 Y CA -1.987 55.947 58.100 -0.277 0.000 1.231 450 Y CB -0.427 37.815 38.460 -0.363 0.000 1.390 450 Y HN 0.383 nan 8.280 nan 0.000 0.488 451 P HA 0.107 nan 4.420 nan 0.000 0.264 451 P C -0.706 176.337 177.300 -0.428 0.000 1.183 451 P CA 0.162 62.924 63.100 -0.562 0.000 0.763 451 P CB 0.538 31.994 31.700 -0.406 0.000 0.807 452 R N 2.457 122.725 120.500 -0.387 0.000 2.474 452 R HA 0.446 4.786 4.340 -0.000 0.000 0.295 452 R C -0.016 176.198 176.300 -0.143 0.000 0.980 452 R CA -0.616 55.298 56.100 -0.309 0.000 0.934 452 R CB 0.811 30.924 30.300 -0.312 0.000 1.101 452 R HN 0.396 nan 8.270 nan 0.000 0.469 453 S N 3.180 118.759 115.700 -0.202 0.000 2.562 453 S HA 0.263 4.732 4.470 -0.000 0.000 0.281 453 S C -0.517 174.109 174.600 0.043 0.000 1.333 453 S CA -0.416 57.699 58.200 -0.141 0.000 1.052 453 S CB 0.091 63.147 63.200 -0.240 0.000 0.884 453 S HN 0.401 nan 8.310 nan 0.000 0.506 454 F N 0.000 119.903 119.950 -0.078 0.000 2.286 454 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 454 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 454 F CB 0.000 39.003 39.000 0.005 0.000 1.145 454 F HN 0.000 nan 8.300 nan 0.000 0.574