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 2xah_1_B DATA FIRST_RESID 308 DATA SEQUENCE RKPPKGMFLS QEDVEAVSAN ATAATTVLRQ LDMELVSVKR QIQNIKQTNS DATA SEQUENCE ALKEKLDGGI EPYRLPEVIQ KCNARWTTEE QLLAVQAIRK YGRDFQAISD DATA SEQUENCE VIGNKSVVQV KNFFVNYRRR FNIDEVLQEW EAE 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 308 R HA 0.000 nan 4.340 nan 0.000 0.208 308 R C 0.000 176.288 176.300 -0.020 0.000 0.893 308 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 308 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 309 K N 1.556 121.939 120.400 -0.028 0.000 2.385 309 K HA 0.535 4.855 4.320 -0.000 0.000 0.248 309 K C -2.454 174.114 176.600 -0.053 0.000 0.955 309 K CA -1.577 54.686 56.287 -0.040 0.000 0.816 309 K CB 1.859 34.332 32.500 -0.044 0.000 1.250 309 K HN -0.141 nan 8.250 nan 0.000 0.434 310 P HA 0.045 nan 4.420 nan 0.000 0.271 310 P C -2.446 174.791 177.300 -0.104 0.000 1.233 310 P CA -0.737 62.309 63.100 -0.090 0.000 0.795 310 P CB -0.308 31.314 31.700 -0.129 0.000 0.936 311 P HA 0.084 nan 4.420 nan 0.000 0.271 311 P C -0.469 176.738 177.300 -0.155 0.000 1.244 311 P CA -0.140 62.900 63.100 -0.101 0.000 0.793 311 P CB 0.348 32.001 31.700 -0.078 0.000 0.984 312 K N 0.487 120.812 120.400 -0.125 0.000 2.379 312 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 312 K C 1.017 177.510 176.600 -0.179 0.000 1.044 312 K CA 0.885 57.086 56.287 -0.144 0.000 0.974 312 K CB -0.905 31.549 32.500 -0.078 0.000 0.962 312 K HN 0.730 nan 8.250 nan 0.000 0.474 313 G N 3.304 111.913 108.800 -0.317 0.000 2.179 313 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 313 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 313 G C -0.342 174.402 174.900 -0.260 0.000 1.010 313 G CA 0.536 45.475 45.100 -0.268 0.000 0.736 313 G HN 0.522 nan 8.290 nan 0.000 0.513 314 M N -0.364 118.954 119.600 -0.470 0.000 2.383 314 M HA 0.836 5.316 4.480 -0.000 0.000 0.325 314 M C -0.967 175.041 176.300 -0.486 0.000 1.092 314 M CA -1.113 54.047 55.300 -0.232 0.000 0.961 314 M CB 1.115 33.639 32.600 -0.127 0.000 1.672 314 M HN 0.041 nan 8.290 nan 0.000 0.438 315 F N 5.032 124.982 119.950 0.000 0.000 2.540 315 F HA 0.739 5.266 4.527 -0.000 0.000 0.317 315 F C -0.946 174.854 175.800 0.000 0.000 1.104 315 F CA -0.627 57.373 58.000 0.000 0.000 0.913 315 F CB 1.397 40.397 39.000 0.000 0.000 1.170 315 F HN 0.336 nan 8.300 nan 0.000 0.450 316 L N 2.790 124.101 121.223 0.146 0.000 2.491 316 L HA 0.184 4.524 4.340 -0.000 0.000 0.260 316 L C -0.469 176.434 176.870 0.056 0.000 1.200 316 L CA -0.061 54.824 54.840 0.075 0.000 0.882 316 L CB 1.507 43.584 42.059 0.030 0.000 1.058 316 L HN 0.601 nan 8.230 nan 0.000 0.487 317 S N 0.181 115.917 115.700 0.061 0.000 2.562 317 S HA 0.261 4.731 4.470 -0.000 0.000 0.275 317 S C 0.936 175.553 174.600 0.029 0.000 1.281 317 S CA -0.232 57.993 58.200 0.043 0.000 1.045 317 S CB 1.809 65.035 63.200 0.044 0.000 0.962 317 S HN 0.594 nan 8.310 nan 0.000 0.503 318 Q N 2.934 122.747 119.800 0.021 0.000 2.029 318 Q HA -0.216 4.124 4.340 -0.000 0.000 0.209 318 Q C 1.886 177.895 176.000 0.015 0.000 0.999 318 Q CA 2.858 58.670 55.803 0.015 0.000 0.857 318 Q CB -0.701 28.044 28.738 0.012 0.000 0.926 318 Q HN 0.939 nan 8.270 nan 0.000 0.415 319 E N -0.614 119.595 120.200 0.016 0.000 2.065 319 E HA -0.277 4.073 4.350 -0.000 0.000 0.201 319 E C 1.363 177.972 176.600 0.015 0.000 1.016 319 E CA 1.794 58.202 56.400 0.014 0.000 0.818 319 E CB -0.269 29.440 29.700 0.014 0.000 0.749 319 E HN 0.457 nan 8.360 nan 0.000 0.453 320 D N -0.265 120.147 120.400 0.020 0.000 2.178 320 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 320 D C 2.042 178.354 176.300 0.019 0.000 0.980 320 D CA 1.024 55.037 54.000 0.021 0.000 0.842 320 D CB -0.040 40.779 40.800 0.031 0.000 0.948 320 D HN 0.140 nan 8.370 nan 0.000 0.472 321 V N 1.110 121.036 119.914 0.020 0.000 2.270 321 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 321 V C 2.125 178.227 176.094 0.012 0.000 1.043 321 V CA 1.515 63.825 62.300 0.017 0.000 1.014 321 V CB -0.592 31.240 31.823 0.016 0.000 0.645 321 V HN 0.196 nan 8.190 nan 0.000 0.447 322 E N 0.657 120.864 120.200 0.011 0.000 2.267 322 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 322 E C 2.195 178.799 176.600 0.008 0.000 0.998 322 E CA 1.214 57.619 56.400 0.008 0.000 0.830 322 E CB -0.284 29.421 29.700 0.008 0.000 0.751 322 E HN 0.643 nan 8.360 nan 0.000 0.491 323 A N 0.759 123.584 122.820 0.009 0.000 1.898 323 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 323 A C 2.236 179.824 177.584 0.007 0.000 1.183 323 A CA 0.664 52.705 52.037 0.007 0.000 0.622 323 A CB 0.008 19.013 19.000 0.007 0.000 0.824 323 A HN 0.123 nan 8.150 nan 0.000 0.444 324 V N 1.029 120.948 119.914 0.008 0.000 3.646 324 V HA -0.012 4.108 4.120 -0.000 0.000 0.277 324 V C 1.976 178.074 176.094 0.007 0.000 1.274 324 V CA 1.478 63.783 62.300 0.008 0.000 1.164 324 V CB -0.447 31.382 31.823 0.010 0.000 0.926 324 V HN 0.755 nan 8.190 nan 0.000 0.442 325 S N -0.063 115.641 115.700 0.007 0.000 2.613 325 S HA 0.216 4.686 4.470 -0.000 0.000 0.235 325 S C 2.019 176.622 174.600 0.005 0.000 1.073 325 S CA 0.594 58.797 58.200 0.006 0.000 0.899 325 S CB 0.087 63.291 63.200 0.006 0.000 0.818 325 S HN 0.407 nan 8.310 nan 0.000 0.484 326 A N 2.662 125.485 122.820 0.004 0.000 2.104 326 A HA -0.067 4.253 4.320 -0.000 0.000 0.223 326 A C 0.923 178.508 177.584 0.003 0.000 1.164 326 A CA 1.823 53.862 52.037 0.004 0.000 0.659 326 A CB -1.143 17.859 19.000 0.003 0.000 0.808 326 A HN 0.959 nan 8.150 nan 0.000 0.465 327 N N -5.457 113.244 118.700 0.003 0.000 3.344 327 N HA 0.579 5.319 4.740 -0.000 0.000 0.296 327 N C 0.559 176.070 175.510 0.003 0.000 1.571 327 N CA 0.015 53.067 53.050 0.002 0.000 0.844 327 N CB 0.293 38.781 38.487 0.002 0.000 1.718 327 N HN 0.052 nan 8.380 nan 0.000 0.589 328 A N -0.803 122.018 122.820 0.002 0.000 1.902 328 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 328 A C 1.588 179.173 177.584 0.002 0.000 1.181 328 A CA 2.507 54.545 52.037 0.002 0.000 0.623 328 A CB -1.379 17.622 19.000 0.002 0.000 0.818 328 A HN 0.878 nan 8.150 nan 0.000 0.443 329 T N -4.010 110.545 114.554 0.002 0.000 3.084 329 T HA 0.547 4.897 4.350 -0.000 0.000 0.270 329 T C 1.500 176.201 174.700 0.002 0.000 1.008 329 T CA 0.724 62.825 62.100 0.002 0.000 0.900 329 T CB 0.318 69.186 68.868 0.001 0.000 1.084 329 T HN 0.541 nan 8.240 nan 0.000 0.538 330 A N 1.708 124.529 122.820 0.002 0.000 2.042 330 A HA 0.102 4.422 4.320 -0.000 0.000 0.222 330 A C 2.575 180.160 177.584 0.003 0.000 1.167 330 A CA 1.889 53.928 52.037 0.002 0.000 0.649 330 A CB -1.315 17.687 19.000 0.003 0.000 0.809 330 A HN 0.785 nan 8.150 nan 0.000 0.457 331 A N -0.265 122.557 122.820 0.003 0.000 1.837 331 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 331 A C 2.434 180.020 177.584 0.002 0.000 1.210 331 A CA 2.990 55.029 52.037 0.004 0.000 0.632 331 A CB -1.557 17.445 19.000 0.004 0.000 0.843 331 A HN 0.832 nan 8.150 nan 0.000 0.448 332 T N -3.478 111.077 114.554 0.002 0.000 3.023 332 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 332 T C 1.758 176.458 174.700 -0.000 0.000 1.093 332 T CA 1.580 63.680 62.100 0.001 0.000 1.129 332 T CB -0.720 68.148 68.868 0.001 0.000 0.899 332 T HN 0.362 nan 8.240 nan 0.000 0.491 333 T N 2.033 116.587 114.554 -0.000 0.000 2.607 333 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 333 T C 2.024 176.723 174.700 -0.002 0.000 1.049 333 T CA 1.560 63.660 62.100 -0.001 0.000 1.162 333 T CB -0.705 68.163 68.868 -0.000 0.000 0.863 333 T HN 0.202 nan 8.240 nan 0.000 0.424 334 V N 1.261 121.174 119.914 -0.001 0.000 2.515 334 V HA -0.016 4.104 4.120 -0.000 0.000 0.250 334 V C 2.210 178.302 176.094 -0.004 0.000 1.058 334 V CA 1.252 63.550 62.300 -0.002 0.000 1.064 334 V CB -0.481 31.341 31.823 -0.001 0.000 0.675 334 V HN 0.471 nan 8.190 nan 0.000 0.461 335 L N -1.001 120.219 121.223 -0.003 0.000 2.552 335 L HA -0.011 4.329 4.340 -0.000 0.000 0.227 335 L C 2.501 179.368 176.870 -0.006 0.000 1.146 335 L CA 0.842 55.678 54.840 -0.005 0.000 0.858 335 L CB -0.504 41.553 42.059 -0.004 0.000 0.969 335 L HN 0.224 nan 8.230 nan 0.000 0.451 336 R N -0.237 120.260 120.500 -0.005 0.000 2.090 336 R HA -0.066 4.274 4.340 -0.000 0.000 0.219 336 R C 2.207 178.504 176.300 -0.005 0.000 1.100 336 R CA 0.584 56.681 56.100 -0.005 0.000 0.991 336 R CB 0.057 30.355 30.300 -0.003 0.000 0.893 336 R HN 0.161 nan 8.270 nan 0.000 0.443 337 Q N 0.569 120.365 119.800 -0.005 0.000 2.197 337 Q HA -0.114 4.226 4.340 -0.000 0.000 0.207 337 Q C 1.846 177.841 176.000 -0.008 0.000 0.984 337 Q CA 1.356 57.156 55.803 -0.006 0.000 0.869 337 Q CB 0.007 28.741 28.738 -0.005 0.000 0.906 337 Q HN 0.320 nan 8.270 nan 0.000 0.426 338 L N -0.631 120.586 121.223 -0.009 0.000 2.127 338 L HA -0.091 4.249 4.340 -0.000 0.000 0.203 338 L C 1.556 178.419 176.870 -0.012 0.000 1.080 338 L CA 0.764 55.597 54.840 -0.012 0.000 0.768 338 L CB -0.387 41.663 42.059 -0.016 0.000 0.924 338 L HN 0.150 nan 8.230 nan 0.000 0.444 339 D N 0.054 120.448 120.400 -0.010 0.000 2.182 339 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 339 D C 2.234 178.529 176.300 -0.008 0.000 0.986 339 D CA 1.377 55.371 54.000 -0.009 0.000 0.847 339 D CB 0.092 40.887 40.800 -0.007 0.000 0.942 339 D HN 0.258 nan 8.370 nan 0.000 0.467 340 M N -0.285 119.310 119.600 -0.007 0.000 2.276 340 M HA -0.028 4.452 4.480 -0.000 0.000 0.262 340 M C 1.942 178.238 176.300 -0.008 0.000 1.098 340 M CA 0.646 55.942 55.300 -0.007 0.000 1.167 340 M CB 0.027 32.624 32.600 -0.006 0.000 1.337 340 M HN -0.198 nan 8.290 nan 0.000 0.446 341 E N 0.797 120.992 120.200 -0.008 0.000 2.253 341 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 341 E C 1.881 178.475 176.600 -0.010 0.000 1.014 341 E CA 1.335 57.729 56.400 -0.009 0.000 0.823 341 E CB -0.337 29.357 29.700 -0.010 0.000 0.736 341 E HN 0.397 nan 8.360 nan 0.000 0.478 342 L N -0.371 120.845 121.223 -0.011 0.000 2.034 342 L HA -0.072 4.268 4.340 -0.000 0.000 0.203 342 L C 2.428 179.292 176.870 -0.010 0.000 1.074 342 L CA 0.870 55.703 54.840 -0.012 0.000 0.748 342 L CB -0.458 41.593 42.059 -0.013 0.000 0.905 342 L HN -0.104 nan 8.230 nan 0.000 0.439 343 V N -0.576 119.333 119.914 -0.009 0.000 2.469 343 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 343 V C 2.677 178.767 176.094 -0.007 0.000 1.064 343 V CA 1.966 64.262 62.300 -0.007 0.000 1.066 343 V CB -0.208 31.612 31.823 -0.006 0.000 0.667 343 V HN 0.762 nan 8.190 nan 0.000 0.461 344 S N -1.710 113.986 115.700 -0.007 0.000 2.603 344 S HA -0.032 4.438 4.470 -0.000 0.000 0.229 344 S C 1.425 176.021 174.600 -0.007 0.000 0.972 344 S CA 1.316 59.512 58.200 -0.006 0.000 0.935 344 S CB 0.367 63.563 63.200 -0.006 0.000 0.769 344 S HN 0.379 nan 8.310 nan 0.000 0.536 345 V N 0.633 120.542 119.914 -0.008 0.000 3.013 345 V HA 0.186 4.306 4.120 -0.000 0.000 0.238 345 V C 2.310 178.400 176.094 -0.007 0.000 1.161 345 V CA 0.564 62.860 62.300 -0.008 0.000 1.170 345 V CB -0.301 31.517 31.823 -0.009 0.000 0.917 345 V HN 0.317 nan 8.190 nan 0.000 0.478 346 K N 0.778 121.173 120.400 -0.008 0.000 2.160 346 K HA -0.275 4.045 4.320 -0.000 0.000 0.206 346 K C 2.242 178.838 176.600 -0.006 0.000 1.047 346 K CA 2.156 58.438 56.287 -0.007 0.000 0.930 346 K CB -0.195 32.301 32.500 -0.007 0.000 0.720 346 K HN 0.480 nan 8.250 nan 0.000 0.450 347 R N 1.186 121.683 120.500 -0.006 0.000 2.062 347 R HA -0.160 4.180 4.340 -0.000 0.000 0.226 347 R C 2.287 178.584 176.300 -0.005 0.000 1.125 347 R CA 1.685 57.782 56.100 -0.005 0.000 0.966 347 R CB -0.411 29.886 30.300 -0.005 0.000 0.861 347 R HN 0.135 nan 8.270 nan 0.000 0.433 348 Q N 0.655 120.452 119.800 -0.005 0.000 2.197 348 Q HA -0.184 4.156 4.340 -0.000 0.000 0.207 348 Q C 1.969 177.966 176.000 -0.005 0.000 0.984 348 Q CA 1.975 57.775 55.803 -0.005 0.000 0.869 348 Q CB -0.173 28.562 28.738 -0.005 0.000 0.906 348 Q HN 0.576 nan 8.270 nan 0.000 0.426 349 I N 0.481 121.048 120.570 -0.005 0.000 2.127 349 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 349 I C 2.615 178.729 176.117 -0.005 0.000 1.075 349 I CA 1.579 62.876 61.300 -0.005 0.000 1.334 349 I CB -0.191 37.805 38.000 -0.006 0.000 1.040 349 I HN 0.363 nan 8.210 nan 0.000 0.405 350 Q N -0.052 119.746 119.800 -0.004 0.000 2.124 350 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 350 Q C 2.067 178.064 176.000 -0.004 0.000 0.977 350 Q CA 1.318 57.119 55.803 -0.004 0.000 0.850 350 Q CB -0.360 28.376 28.738 -0.004 0.000 0.901 350 Q HN 0.555 nan 8.270 nan 0.000 0.429 351 N N 0.705 119.402 118.700 -0.004 0.000 2.069 351 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 351 N C 1.642 177.150 175.510 -0.004 0.000 1.031 351 N CA 1.065 54.113 53.050 -0.004 0.000 0.852 351 N CB -0.023 38.462 38.487 -0.004 0.000 1.018 351 N HN 0.212 nan 8.380 nan 0.000 0.423 352 I N 0.491 121.059 120.570 -0.004 0.000 3.251 352 I HA -0.086 4.084 4.170 -0.000 0.000 0.277 352 I C 2.282 178.397 176.117 -0.004 0.000 1.268 352 I CA 0.364 61.662 61.300 -0.004 0.000 1.449 352 I CB 0.096 38.093 38.000 -0.004 0.000 1.083 352 I HN 0.070 nan 8.210 nan 0.000 0.464 353 K N 0.404 120.801 120.400 -0.004 0.000 2.167 353 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 353 K C 2.105 178.703 176.600 -0.003 0.000 1.052 353 K CA 0.944 57.228 56.287 -0.004 0.000 0.956 353 K CB 0.162 32.660 32.500 -0.003 0.000 0.735 353 K HN 0.211 nan 8.250 nan 0.000 0.451 354 Q N -0.336 119.462 119.800 -0.003 0.000 2.020 354 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 354 Q C 1.733 177.731 176.000 -0.003 0.000 0.974 354 Q CA 1.941 57.743 55.803 -0.003 0.000 0.829 354 Q CB 0.035 28.771 28.738 -0.003 0.000 0.894 354 Q HN 0.219 nan 8.270 nan 0.000 0.433 355 T N 1.232 115.784 114.554 -0.003 0.000 2.592 355 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 355 T C 1.486 176.183 174.700 -0.004 0.000 1.060 355 T CA 1.817 63.914 62.100 -0.004 0.000 1.167 355 T CB -0.430 68.436 68.868 -0.004 0.000 0.863 355 T HN 0.316 nan 8.240 nan 0.000 0.431 356 N N 0.430 119.127 118.700 -0.004 0.000 2.289 356 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 356 N C 2.031 177.538 175.510 -0.004 0.000 1.016 356 N CA 0.874 53.921 53.050 -0.005 0.000 0.872 356 N CB -0.521 37.963 38.487 -0.004 0.000 0.973 356 N HN 0.285 nan 8.380 nan 0.000 0.433 357 S N -0.135 115.563 115.700 -0.003 0.000 2.368 357 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 357 S C 1.900 176.498 174.600 -0.003 0.000 1.029 357 S CA 1.149 59.348 58.200 -0.003 0.000 0.988 357 S CB -0.186 63.012 63.200 -0.002 0.000 0.838 357 S HN 0.379 nan 8.310 nan 0.000 0.462 358 A N 1.608 124.426 122.820 -0.003 0.000 1.872 358 A HA 0.177 4.496 4.320 -0.000 0.000 0.214 358 A C 2.128 179.710 177.584 -0.004 0.000 1.187 358 A CA 1.035 53.070 52.037 -0.003 0.000 0.614 358 A CB -0.807 18.192 19.000 -0.003 0.000 0.826 358 A HN 0.551 nan 8.150 nan 0.000 0.442 359 L N -0.868 120.351 121.223 -0.005 0.000 2.349 359 L HA -0.176 4.164 4.340 -0.000 0.000 0.220 359 L C 2.403 179.268 176.870 -0.008 0.000 1.130 359 L CA 1.427 56.263 54.840 -0.007 0.000 0.791 359 L CB -0.418 41.636 42.059 -0.008 0.000 0.918 359 L HN 0.462 nan 8.230 nan 0.000 0.444 360 K N -0.432 119.964 120.400 -0.006 0.000 2.211 360 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 360 K C 1.927 178.524 176.600 -0.005 0.000 1.052 360 K CA 0.369 56.653 56.287 -0.006 0.000 0.973 360 K CB 0.214 32.712 32.500 -0.004 0.000 0.766 360 K HN 0.181 nan 8.250 nan 0.000 0.466 361 E N 0.783 120.981 120.200 -0.003 0.000 2.274 361 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 361 E C 1.501 178.100 176.600 -0.001 0.000 0.996 361 E CA 0.942 57.342 56.400 -0.001 0.000 0.840 361 E CB 0.300 30.000 29.700 0.000 0.000 0.772 361 E HN 0.128 nan 8.360 nan 0.000 0.491 362 K N 0.254 120.651 120.400 -0.004 0.000 2.025 362 K HA -0.006 4.314 4.320 -0.000 0.000 0.207 362 K C 1.844 178.437 176.600 -0.012 0.000 1.049 362 K CA 0.703 56.986 56.287 -0.007 0.000 0.933 362 K CB 0.034 32.528 32.500 -0.010 0.000 0.714 362 K HN 0.098 nan 8.250 nan 0.000 0.438 363 L N 1.586 122.800 121.223 -0.014 0.000 2.749 363 L HA -0.055 4.285 4.340 -0.000 0.000 0.245 363 L C 0.091 176.955 176.870 -0.010 0.000 1.156 363 L CA 0.041 54.869 54.840 -0.020 0.000 0.890 363 L CB -0.741 41.306 42.059 -0.020 0.000 1.036 363 L HN 0.231 nan 8.230 nan 0.000 0.441 364 D N 0.060 120.458 120.400 -0.002 0.000 2.390 364 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 364 D C 1.114 177.424 176.300 0.016 0.000 1.144 364 D CA 1.297 55.301 54.000 0.006 0.000 0.880 364 D CB 0.932 41.737 40.800 0.008 0.000 1.182 364 D HN 0.238 nan 8.370 nan 0.000 0.451 365 G N 1.963 110.776 108.800 0.021 0.000 2.218 365 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 365 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 365 G C 0.953 175.879 174.900 0.042 0.000 0.994 365 G CA 0.247 45.370 45.100 0.038 0.000 0.637 365 G HN 1.451 nan 8.290 nan 0.000 0.505 366 G N 0.354 109.166 108.800 0.019 0.000 2.564 366 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.273 366 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.273 366 G C 0.824 175.723 174.900 -0.001 0.000 1.242 366 G CA 1.154 46.259 45.100 0.009 0.000 0.951 366 G HN 1.914 nan 8.290 nan 0.000 0.564 367 I N -2.516 118.061 120.570 0.011 0.000 3.816 367 I HA 0.480 4.650 4.170 -0.000 0.000 0.334 367 I C 1.335 177.568 176.117 0.194 0.000 1.551 367 I CA -0.003 61.309 61.300 0.021 0.000 1.153 367 I CB 0.746 38.715 38.000 -0.053 0.000 1.197 367 I HN 0.238 nan 8.210 nan 0.000 0.439 368 E N 2.560 122.858 120.200 0.164 0.000 2.077 368 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 368 E C -0.576 176.106 176.600 0.136 0.000 0.989 368 E CA 1.341 57.816 56.400 0.125 0.000 0.800 368 E CB -1.511 28.233 29.700 0.073 0.000 0.746 368 E HN 0.500 nan 8.360 nan 0.000 0.452 369 P HA -0.006 nan 4.420 nan 0.000 0.253 369 P C -0.089 177.045 177.300 -0.276 0.000 1.281 369 P CA 0.727 63.785 63.100 -0.071 0.000 0.792 369 P CB -0.409 31.181 31.700 -0.184 0.000 1.193 370 Y N -2.036 118.265 120.300 0.003 0.000 2.563 370 Y HA 0.281 4.831 4.550 -0.000 0.000 0.250 370 Y C 1.110 177.012 175.900 0.004 0.000 1.126 370 Y CA -0.723 57.379 58.100 0.004 0.000 1.231 370 Y CB 0.622 39.085 38.460 0.005 0.000 1.288 370 Y HN -0.220 nan 8.280 nan 0.000 0.537 371 R N 1.771 122.345 120.500 0.125 0.000 2.297 371 R HA 0.447 4.787 4.340 -0.000 0.000 0.308 371 R C -1.099 175.226 176.300 0.042 0.000 1.029 371 R CA -0.311 55.836 56.100 0.078 0.000 0.929 371 R CB 0.546 30.884 30.300 0.063 0.000 1.046 371 R HN 0.174 nan 8.270 nan 0.000 0.461 372 L N 6.972 128.216 121.223 0.036 0.000 2.262 372 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 372 L C -1.532 175.346 176.870 0.013 0.000 1.035 372 L CA -2.105 52.747 54.840 0.021 0.000 0.820 372 L CB 1.348 43.420 42.059 0.022 0.000 1.204 372 L HN 0.618 nan 8.230 nan 0.000 0.424 373 P HA -0.151 nan 4.420 nan 0.000 0.270 373 P C -0.310 176.991 177.300 0.002 0.000 1.181 373 P CA 0.019 63.121 63.100 0.004 0.000 0.767 373 P CB 0.476 32.176 31.700 0.000 0.000 0.799 374 E N 1.466 121.667 120.200 0.001 0.000 2.292 374 E HA 0.167 4.517 4.350 -0.000 0.000 0.265 374 E C -0.576 176.022 176.600 -0.004 0.000 1.093 374 E CA -0.268 56.132 56.400 -0.001 0.000 0.922 374 E CB -0.269 29.431 29.700 -0.001 0.000 1.001 374 E HN 0.238 nan 8.360 nan 0.000 0.444 375 V N 4.116 124.026 119.914 -0.005 0.000 2.408 375 V HA 0.354 4.474 4.120 -0.000 0.000 0.267 375 V C 0.410 176.498 176.094 -0.011 0.000 1.047 375 V CA -0.607 61.688 62.300 -0.009 0.000 0.937 375 V CB 0.063 31.881 31.823 -0.010 0.000 0.999 375 V HN 0.552 nan 8.190 nan 0.000 0.472 376 I N 3.200 123.763 120.570 -0.012 0.000 2.503 376 I HA 0.715 4.885 4.170 -0.000 0.000 0.277 376 I C -0.173 175.934 176.117 -0.017 0.000 1.078 376 I CA -0.549 60.743 61.300 -0.013 0.000 1.184 376 I CB 0.882 38.876 38.000 -0.011 0.000 1.353 376 I HN 0.859 nan 8.210 nan 0.000 0.490 377 Q N 4.162 123.949 119.800 -0.021 0.000 2.372 377 Q HA 0.558 4.898 4.340 -0.000 0.000 0.273 377 Q C -1.359 174.621 176.000 -0.033 0.000 1.078 377 Q CA -1.078 54.709 55.803 -0.026 0.000 0.806 377 Q CB 2.283 31.004 28.738 -0.029 0.000 1.332 377 Q HN 0.279 nan 8.270 nan 0.000 0.435 378 K N 1.616 121.996 120.400 -0.034 0.000 2.383 378 K HA 0.123 4.443 4.320 -0.000 0.000 0.286 378 K C -0.404 176.165 176.600 -0.052 0.000 1.051 378 K CA -0.365 55.900 56.287 -0.037 0.000 0.974 378 K CB 0.846 33.327 32.500 -0.031 0.000 0.968 378 K HN 0.738 nan 8.250 nan 0.000 0.475 379 C N 5.332 124.600 119.300 -0.053 0.000 2.727 379 C HA -0.024 4.436 4.460 -0.000 0.000 0.384 379 C C 1.075 176.015 174.990 -0.084 0.000 1.256 379 C CA -0.253 58.722 59.018 -0.072 0.000 1.410 379 C CB -2.032 25.674 27.740 -0.056 0.000 2.120 379 C HN 0.645 nan 8.230 nan 0.000 0.590 380 N N 2.413 121.046 118.700 -0.112 0.000 2.317 380 N HA 0.295 5.035 4.740 -0.000 0.000 0.245 380 N C 0.607 176.016 175.510 -0.167 0.000 1.294 380 N CA 0.640 53.618 53.050 -0.121 0.000 0.924 380 N CB 1.118 39.531 38.487 -0.123 0.000 1.186 380 N HN 0.689 nan 8.380 nan 0.000 0.495 381 A N 1.107 123.842 122.820 -0.141 0.000 2.390 381 A HA 0.243 4.563 4.320 -0.000 0.000 0.225 381 A C 0.506 177.997 177.584 -0.154 0.000 1.232 381 A CA -0.034 51.922 52.037 -0.136 0.000 0.964 381 A CB 0.311 19.287 19.000 -0.041 0.000 1.064 381 A HN 0.527 nan 8.150 nan 0.000 0.525 382 R N -0.686 119.734 120.500 -0.134 0.000 2.390 382 R HA 0.328 4.668 4.340 -0.000 0.000 0.291 382 R C -1.421 174.793 176.300 -0.143 0.000 1.070 382 R CA -0.103 55.968 56.100 -0.048 0.000 1.014 382 R CB 0.202 30.507 30.300 0.009 0.000 1.007 382 R HN 0.483 nan 8.270 nan 0.000 0.466 383 W N 3.739 125.102 121.300 0.105 0.000 2.226 383 W HA 0.146 4.806 4.660 0.000 0.000 0.379 383 W C 0.411 176.974 176.519 0.074 0.000 0.923 383 W CA -0.543 56.865 57.345 0.106 0.000 1.524 383 W CB 0.307 29.862 29.460 0.159 0.000 1.552 383 W HN 0.532 nan 8.180 nan 0.000 0.337 384 T N -1.478 113.190 114.554 0.190 0.000 2.937 384 T HA -0.025 4.325 4.350 -0.000 0.000 0.316 384 T C 1.340 176.144 174.700 0.174 0.000 1.079 384 T CA 0.254 62.439 62.100 0.141 0.000 1.131 384 T CB 1.246 70.157 68.868 0.071 0.000 1.000 384 T HN 0.417 nan 8.240 nan 0.000 0.549 385 T N 1.622 116.256 114.554 0.133 0.000 2.699 385 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 385 T C 1.730 176.486 174.700 0.093 0.000 1.036 385 T CA 1.814 63.987 62.100 0.121 0.000 1.147 385 T CB -0.563 68.359 68.868 0.089 0.000 0.862 385 T HN 0.950 nan 8.240 nan 0.000 0.446 386 E N 1.669 121.912 120.200 0.070 0.000 2.097 386 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 386 E C 1.976 178.612 176.600 0.059 0.000 1.000 386 E CA 1.759 58.186 56.400 0.046 0.000 0.804 386 E CB -0.244 29.475 29.700 0.032 0.000 0.740 386 E HN 0.624 nan 8.360 nan 0.000 0.454 387 E N 0.191 120.456 120.200 0.108 0.000 2.107 387 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 387 E C 2.305 179.041 176.600 0.227 0.000 0.982 387 E CA 1.321 57.813 56.400 0.155 0.000 0.809 387 E CB 0.012 29.808 29.700 0.160 0.000 0.756 387 E HN 0.423 nan 8.360 nan 0.000 0.459 388 Q N 0.240 120.202 119.800 0.270 0.000 2.170 388 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 388 Q C 2.196 178.170 176.000 -0.044 0.000 0.976 388 Q CA 0.922 56.844 55.803 0.198 0.000 0.858 388 Q CB -0.060 28.828 28.738 0.250 0.000 0.907 388 Q HN 0.315 nan 8.270 nan 0.000 0.433 389 L N 0.181 121.367 121.223 -0.062 0.000 2.044 389 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 389 L C 2.299 179.099 176.870 -0.117 0.000 1.075 389 L CA 0.735 55.486 54.840 -0.148 0.000 0.747 389 L CB -0.387 41.616 42.059 -0.093 0.000 0.903 389 L HN 0.232 nan 8.230 nan 0.000 0.435 390 L N -0.278 120.914 121.223 -0.053 0.000 2.010 390 L HA -0.335 4.005 4.340 -0.000 0.000 0.219 390 L C 2.866 179.694 176.870 -0.070 0.000 1.077 390 L CA 1.488 56.306 54.840 -0.036 0.000 0.773 390 L CB -0.987 41.070 42.059 -0.003 0.000 0.892 390 L HN 0.327 nan 8.230 nan 0.000 0.436 391 A N 0.007 122.754 122.820 -0.123 0.000 1.859 391 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 391 A C 2.276 179.720 177.584 -0.233 0.000 1.242 391 A CA 2.509 54.379 52.037 -0.278 0.000 0.661 391 A CB -1.316 17.286 19.000 -0.662 0.000 0.842 391 A HN 0.182 nan 8.150 nan 0.000 0.455 392 V N 0.155 119.926 119.914 -0.239 0.000 2.511 392 V HA -0.369 3.751 4.120 -0.000 0.000 0.257 392 V C 2.608 178.624 176.094 -0.130 0.000 1.088 392 V CA 2.593 64.769 62.300 -0.206 0.000 1.098 392 V CB -0.820 30.781 31.823 -0.370 0.000 0.674 392 V HN 0.695 nan 8.190 nan 0.000 0.470 393 Q N -1.462 118.275 119.800 -0.105 0.000 2.302 393 Q HA 0.108 4.448 4.340 -0.000 0.000 0.202 393 Q C 2.344 178.333 176.000 -0.019 0.000 0.936 393 Q CA 1.012 56.781 55.803 -0.057 0.000 0.886 393 Q CB -0.141 28.568 28.738 -0.048 0.000 0.986 393 Q HN 0.670 nan 8.270 nan 0.000 0.487 394 A N 1.101 123.930 122.820 0.015 0.000 1.968 394 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 394 A C 2.004 179.667 177.584 0.131 0.000 1.169 394 A CA 0.817 52.947 52.037 0.155 0.000 0.638 394 A CB -0.436 18.655 19.000 0.153 0.000 0.812 394 A HN 0.241 nan 8.150 nan 0.000 0.446 395 I N -1.025 119.553 120.570 0.014 0.000 2.163 395 I HA -0.236 3.933 4.170 -0.000 0.000 0.240 395 I C 2.624 178.720 176.117 -0.035 0.000 1.081 395 I CA 1.662 62.953 61.300 -0.015 0.000 1.353 395 I CB -0.331 37.633 38.000 -0.059 0.000 1.054 395 I HN 0.270 nan 8.210 nan 0.000 0.407 396 R N 1.615 122.119 120.500 0.007 0.000 2.133 396 R HA -0.225 4.115 4.340 -0.000 0.000 0.247 396 R C 2.075 178.458 176.300 0.138 0.000 1.151 396 R CA 1.836 57.979 56.100 0.072 0.000 0.971 396 R CB -0.382 29.934 30.300 0.027 0.000 0.866 396 R HN 0.291 nan 8.270 nan 0.000 0.447 397 K N -2.213 118.171 120.400 -0.027 0.000 2.308 397 K HA -0.007 4.313 4.320 -0.000 0.000 0.197 397 K C 0.705 177.156 176.600 -0.248 0.000 1.049 397 K CA 0.658 56.824 56.287 -0.201 0.000 0.991 397 K CB 0.265 32.416 32.500 -0.581 0.000 0.836 397 K HN 0.198 nan 8.250 nan 0.000 0.500 398 Y N -0.738 119.548 120.300 -0.023 0.000 2.430 398 Y HA 0.262 4.812 4.550 -0.000 0.000 0.254 398 Y C 1.204 176.641 175.900 -0.772 0.000 1.088 398 Y CA 0.193 58.207 58.100 -0.144 0.000 1.267 398 Y CB 1.007 39.411 38.460 -0.092 0.000 1.204 398 Y HN 0.250 nan 8.280 nan 0.000 0.515 399 G N 1.084 109.094 108.800 -1.316 0.000 2.536 399 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.280 399 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.280 399 G C 1.000 175.419 174.900 -0.802 0.000 1.152 399 G CA 0.467 44.466 45.100 -1.835 0.000 0.970 399 G HN 0.296 nan 8.290 nan 0.000 0.549 400 R N 1.048 121.035 120.500 -0.855 0.000 2.317 400 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 400 R C 0.473 176.051 176.300 -1.203 0.000 0.914 400 R CA 0.382 55.921 56.100 -0.936 0.000 1.060 400 R CB 0.053 29.912 30.300 -0.735 0.000 1.015 400 R HN 0.433 nan 8.270 nan 0.000 0.498 401 D N 0.416 120.425 120.400 -0.651 0.000 2.385 401 D HA -0.099 4.541 4.640 -0.000 0.000 0.260 401 D C 0.250 176.355 176.300 -0.326 0.000 1.326 401 D CA 0.134 53.876 54.000 -0.430 0.000 1.023 401 D CB 0.082 40.766 40.800 -0.193 0.000 1.083 401 D HN 0.018 nan 8.370 nan 0.000 0.517 402 F N 1.737 121.644 119.950 -0.072 0.000 2.502 402 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 402 F C 2.331 178.117 175.800 -0.023 0.000 1.111 402 F CA 0.296 58.282 58.000 -0.024 0.000 1.445 402 F CB -0.437 38.536 39.000 -0.045 0.000 1.081 402 F HN 0.356 nan 8.300 nan 0.000 0.558 403 Q N 1.128 120.973 119.800 0.074 0.000 2.062 403 Q HA -0.004 4.336 4.340 -0.000 0.000 0.196 403 Q C 2.259 178.227 176.000 -0.053 0.000 0.967 403 Q CA 1.801 57.618 55.803 0.022 0.000 0.832 403 Q CB -0.595 28.142 28.738 -0.002 0.000 0.899 403 Q HN 0.233 nan 8.270 nan 0.000 0.442 404 A N 0.937 123.666 122.820 -0.151 0.000 1.865 404 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 404 A C 2.192 179.605 177.584 -0.285 0.000 1.191 404 A CA 1.698 53.535 52.037 -0.334 0.000 0.623 404 A CB -0.982 17.630 19.000 -0.646 0.000 0.826 404 A HN 0.501 nan 8.150 nan 0.000 0.444 405 I N -0.196 120.285 120.570 -0.149 0.000 2.118 405 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 405 I C 2.893 179.016 176.117 0.010 0.000 1.070 405 I CA 1.898 63.195 61.300 -0.004 0.000 1.327 405 I CB -0.581 37.499 38.000 0.134 0.000 1.034 405 I HN 0.506 nan 8.210 nan 0.000 0.405 406 S N 0.708 116.434 115.700 0.043 0.000 2.387 406 S HA -0.247 4.223 4.470 -0.000 0.000 0.230 406 S C 1.673 176.264 174.600 -0.016 0.000 1.035 406 S CA 2.039 60.257 58.200 0.030 0.000 1.014 406 S CB -0.389 62.841 63.200 0.050 0.000 0.836 406 S HN 0.387 nan 8.310 nan 0.000 0.466 407 D N 0.667 121.041 120.400 -0.044 0.000 2.097 407 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 407 D C 2.212 178.485 176.300 -0.045 0.000 0.984 407 D CA 1.226 55.195 54.000 -0.052 0.000 0.826 407 D CB -0.757 39.996 40.800 -0.078 0.000 0.973 407 D HN 0.332 nan 8.370 nan 0.000 0.460 408 V N 1.865 121.747 119.914 -0.053 0.000 2.255 408 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 408 V C 2.569 178.657 176.094 -0.009 0.000 1.051 408 V CA 1.259 63.549 62.300 -0.017 0.000 1.018 408 V CB -0.400 31.432 31.823 0.014 0.000 0.641 408 V HN 0.202 nan 8.190 nan 0.000 0.445 409 I N -0.247 120.316 120.570 -0.011 0.000 2.423 409 I HA -0.130 4.040 4.170 -0.000 0.000 0.254 409 I C 2.117 178.210 176.117 -0.041 0.000 1.151 409 I CA 1.264 62.554 61.300 -0.018 0.000 1.421 409 I CB -0.814 37.178 38.000 -0.012 0.000 1.079 409 I HN 0.581 nan 8.210 nan 0.000 0.431 410 G N 1.693 110.469 108.800 -0.041 0.000 2.640 410 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.226 410 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.226 410 G C 0.504 175.368 174.900 -0.060 0.000 1.222 410 G CA 0.441 45.514 45.100 -0.044 0.000 0.729 410 G HN 0.533 nan 8.290 nan 0.000 0.516 411 N N -0.081 118.563 118.700 -0.093 0.000 2.610 411 N HA 0.360 5.100 4.740 -0.000 0.000 0.307 411 N C -0.575 174.825 175.510 -0.183 0.000 1.813 411 N CA -0.343 52.636 53.050 -0.117 0.000 0.901 411 N CB 0.588 39.007 38.487 -0.112 0.000 1.354 411 N HN 0.395 nan 8.380 nan 0.000 0.491 412 K N 0.383 120.689 120.400 -0.157 0.000 2.482 412 K HA 0.304 4.624 4.320 -0.000 0.000 0.251 412 K C -0.504 176.067 176.600 -0.050 0.000 0.936 412 K CA -0.438 55.746 56.287 -0.171 0.000 0.791 412 K CB 2.274 34.606 32.500 -0.281 0.000 1.213 412 K HN 0.347 nan 8.250 nan 0.000 0.428 413 S N 0.156 115.841 115.700 -0.025 0.000 2.592 413 S HA 0.106 4.576 4.470 -0.000 0.000 0.271 413 S C 1.487 176.116 174.600 0.048 0.000 1.326 413 S CA -0.649 57.556 58.200 0.009 0.000 1.024 413 S CB 0.823 64.025 63.200 0.002 0.000 0.921 413 S HN 0.299 nan 8.310 nan 0.000 0.527 414 V N 2.288 122.230 119.914 0.047 0.000 2.764 414 V HA -0.135 3.985 4.120 -0.000 0.000 0.261 414 V C 2.035 178.138 176.094 0.014 0.000 1.108 414 V CA 1.723 64.063 62.300 0.066 0.000 1.129 414 V CB -1.473 30.389 31.823 0.065 0.000 0.701 414 V HN 0.774 nan 8.190 nan 0.000 0.495 415 V N -1.086 118.838 119.914 0.016 0.000 2.581 415 V HA -0.082 4.038 4.120 -0.000 0.000 0.240 415 V C 2.373 178.510 176.094 0.071 0.000 1.054 415 V CA 1.494 63.786 62.300 -0.014 0.000 1.076 415 V CB 0.417 32.237 31.823 -0.005 0.000 0.748 415 V HN 0.471 nan 8.190 nan 0.000 0.474 416 Q N -0.183 119.704 119.800 0.144 0.000 2.096 416 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 416 Q C 2.167 178.446 176.000 0.466 0.000 0.993 416 Q CA 2.864 58.848 55.803 0.302 0.000 0.862 416 Q CB -0.447 28.446 28.738 0.258 0.000 0.915 416 Q HN 0.627 nan 8.270 nan 0.000 0.416 417 V N 1.182 121.325 119.914 0.383 0.000 2.282 417 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 417 V C 2.101 178.463 176.094 0.446 0.000 1.057 417 V CA 2.118 64.674 62.300 0.426 0.000 1.032 417 V CB -0.574 31.452 31.823 0.337 0.000 0.645 417 V HN 0.338 nan 8.190 nan 0.000 0.447 418 K N -0.091 120.323 120.400 0.022 0.000 2.057 418 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 418 K C 2.123 178.785 176.600 0.103 0.000 1.049 418 K CA 1.495 57.625 56.287 -0.262 0.000 0.931 418 K CB -0.344 31.816 32.500 -0.568 0.000 0.714 418 K HN 0.495 nan 8.250 nan 0.000 0.440 419 N N 0.710 119.500 118.700 0.150 0.000 2.120 419 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 419 N C 1.742 177.373 175.510 0.202 0.000 1.024 419 N CA 0.991 54.133 53.050 0.153 0.000 0.852 419 N CB -0.343 38.240 38.487 0.159 0.000 1.003 419 N HN 0.097 nan 8.380 nan 0.000 0.424 420 F N 1.496 121.538 119.950 0.153 0.000 2.063 420 F HA -0.270 4.257 4.527 0.000 0.000 0.298 420 F C 1.939 177.779 175.800 0.068 0.000 1.105 420 F CA 1.557 59.575 58.000 0.030 0.000 1.215 420 F CB -0.530 38.370 39.000 -0.166 0.000 0.972 420 F HN -0.099 nan 8.300 nan 0.000 0.483 421 F N -0.175 119.947 119.950 0.286 0.000 2.287 421 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 421 F C 1.971 177.790 175.800 0.032 0.000 1.069 421 F CA 1.413 59.533 58.000 0.200 0.000 1.372 421 F CB -0.636 38.476 39.000 0.186 0.000 1.056 421 F HN -0.090 nan 8.300 nan 0.000 0.523 422 V N -1.618 118.371 119.914 0.125 0.000 2.922 422 V HA -0.061 4.059 4.120 -0.000 0.000 0.242 422 V C 1.891 177.896 176.094 -0.147 0.000 1.094 422 V CA 0.857 63.160 62.300 0.005 0.000 1.106 422 V CB -0.619 31.206 31.823 0.004 0.000 0.799 422 V HN 0.198 nan 8.190 nan 0.000 0.474 423 N N 0.745 119.275 118.700 -0.284 0.000 2.062 423 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 423 N C 1.767 176.855 175.510 -0.703 0.000 1.042 423 N CA 1.899 54.619 53.050 -0.551 0.000 0.845 423 N CB -0.517 37.483 38.487 -0.813 0.000 1.024 423 N HN 0.554 nan 8.380 nan 0.000 0.424 424 Y N 1.193 121.113 120.300 -0.633 0.000 2.529 424 Y HA 0.212 4.762 4.550 -0.000 0.000 0.290 424 Y C 2.286 177.903 175.900 -0.472 0.000 1.177 424 Y CA -0.234 57.404 58.100 -0.770 0.000 1.305 424 Y CB -0.237 37.429 38.460 -1.322 0.000 1.047 424 Y HN -0.018 nan 8.280 nan 0.000 0.522 425 R N 0.798 121.185 120.500 -0.189 0.000 2.153 425 R HA -0.251 4.089 4.340 -0.000 0.000 0.252 425 R C 2.073 178.346 176.300 -0.045 0.000 1.158 425 R CA 1.923 57.991 56.100 -0.054 0.000 0.975 425 R CB 0.013 30.302 30.300 -0.019 0.000 0.871 425 R HN 0.357 nan 8.270 nan 0.000 0.450 426 R N -0.602 119.835 120.500 -0.106 0.000 2.062 426 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 426 R C 2.097 178.363 176.300 -0.057 0.000 1.128 426 R CA 1.327 57.381 56.100 -0.077 0.000 0.960 426 R CB -0.217 30.019 30.300 -0.107 0.000 0.855 426 R HN 0.290 nan 8.270 nan 0.000 0.432 427 R N -0.545 119.879 120.500 -0.127 0.000 2.290 427 R HA 0.138 4.478 4.340 -0.000 0.000 0.197 427 R C 0.418 176.764 176.300 0.077 0.000 0.913 427 R CA 0.200 56.234 56.100 -0.109 0.000 1.040 427 R CB 0.381 30.528 30.300 -0.255 0.000 0.992 427 R HN 0.069 nan 8.270 nan 0.000 0.500 428 F N 1.199 121.138 119.950 -0.019 0.000 2.772 428 F HA 0.245 4.772 4.527 -0.000 0.000 0.302 428 F C -0.132 175.664 175.800 -0.006 0.000 1.136 428 F CA -1.984 56.005 58.000 -0.019 0.000 1.322 428 F CB -0.730 38.248 39.000 -0.037 0.000 0.967 428 F HN -0.117 nan 8.300 nan 0.000 0.513 429 N N 0.975 119.774 118.700 0.165 0.000 2.704 429 N HA -0.255 4.485 4.740 -0.000 0.000 0.259 429 N C 1.276 176.851 175.510 0.109 0.000 0.957 429 N CA 0.427 53.541 53.050 0.105 0.000 0.804 429 N CB -1.213 37.325 38.487 0.085 0.000 0.917 429 N HN 0.405 nan 8.380 nan 0.000 0.545 430 I N -1.124 119.517 120.570 0.119 0.000 2.530 430 I HA -0.245 3.925 4.170 -0.000 0.000 0.257 430 I C 1.575 177.775 176.117 0.138 0.000 1.179 430 I CA 0.943 62.317 61.300 0.123 0.000 1.440 430 I CB -0.218 37.852 38.000 0.117 0.000 1.087 430 I HN 0.219 nan 8.210 nan 0.000 0.440 431 D N 1.386 121.856 120.400 0.118 0.000 2.088 431 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 431 D C 2.069 178.433 176.300 0.106 0.000 0.992 431 D CA 1.435 55.502 54.000 0.110 0.000 0.831 431 D CB -0.176 40.673 40.800 0.083 0.000 0.973 431 D HN 0.298 nan 8.370 nan 0.000 0.447 432 E N -0.206 120.047 120.200 0.088 0.000 2.049 432 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 432 E C 2.243 178.900 176.600 0.096 0.000 1.007 432 E CA 1.198 57.647 56.400 0.081 0.000 0.809 432 E CB -0.083 29.655 29.700 0.064 0.000 0.749 432 E HN 0.021 nan 8.360 nan 0.000 0.450 433 V N 1.002 120.974 119.914 0.096 0.000 2.282 433 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 433 V C 2.332 178.518 176.094 0.154 0.000 1.057 433 V CA 1.714 64.075 62.300 0.102 0.000 1.032 433 V CB -0.474 31.393 31.823 0.073 0.000 0.645 433 V HN 0.300 nan 8.190 nan 0.000 0.447 434 L N 0.101 121.424 121.223 0.167 0.000 2.093 434 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 434 L C 2.783 179.809 176.870 0.260 0.000 1.085 434 L CA 2.016 56.986 54.840 0.216 0.000 0.755 434 L CB -0.544 41.635 42.059 0.200 0.000 0.904 434 L HN 0.544 nan 8.230 nan 0.000 0.435 435 Q N -0.317 119.592 119.800 0.181 0.000 2.369 435 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 435 Q C 1.478 177.554 176.000 0.125 0.000 0.963 435 Q CA 1.105 56.997 55.803 0.147 0.000 0.894 435 Q CB -0.028 28.771 28.738 0.102 0.000 0.965 435 Q HN 0.549 nan 8.270 nan 0.000 0.475 436 E N 0.015 120.296 120.200 0.134 0.000 2.170 436 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 436 E C 1.446 178.115 176.600 0.115 0.000 0.981 436 E CA 0.564 57.023 56.400 0.097 0.000 0.830 436 E CB -0.180 29.567 29.700 0.079 0.000 0.775 436 E HN 0.523 nan 8.360 nan 0.000 0.470 437 W N 2.618 123.923 121.300 0.009 0.000 2.374 437 W HA -0.158 4.502 4.660 -0.000 0.000 0.288 437 W C 1.675 178.195 176.519 0.000 0.000 1.218 437 W CA 1.469 58.814 57.345 -0.000 0.000 1.245 437 W CB 0.124 29.593 29.460 0.015 0.000 1.126 437 W HN 0.006 nan 8.180 nan 0.000 0.545 438 E N 0.035 120.269 120.200 0.056 0.000 2.047 438 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 438 E C 2.299 178.770 176.600 -0.215 0.000 0.987 438 E CA 1.385 57.694 56.400 -0.150 0.000 0.799 438 E CB -0.601 29.146 29.700 0.079 0.000 0.752 438 E HN 0.241 nan 8.360 nan 0.000 0.449 439 A N 1.012 123.768 122.820 -0.107 0.000 2.234 439 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 439 A C 0.809 178.307 177.584 -0.144 0.000 1.167 439 A CA 0.969 52.948 52.037 -0.097 0.000 0.698 439 A CB -0.307 18.667 19.000 -0.044 0.000 0.779 439 A HN 0.181 nan 8.150 nan 0.000 0.475 440 E N 0.000 120.056 120.200 -0.240 0.000 2.725 440 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 440 E CA 0.000 56.249 56.400 -0.252 0.000 0.976 440 E CB 0.000 29.529 29.700 -0.285 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440