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 3h9y_1_B DATA FIRST_RESID 335 DATA SEQUENCE GVSAYLSRPS PFDLFIRKSP TITcLVVDLA PSKGTVQLTW SRASGKPVQH DATA SEQUENCE STRKEEKQRN GTLTVTSTLP VGTRDWIEGE TYQcRVTHPH LPRALMRSTT DATA SEQUENCE KTSGPRAAPE VYAFATPEWP GSRDKRTLAc LIQNFMPEDI SVQWLHNEVQ DATA SEQUENCE LPDARHSTTQ PRKTKGSGFF VFSRLEVTRA EWEQKDEFIc RAVHEAASPS DATA SEQUENCE QTVQRAVSVN 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 335 G HA2 0.000 nan 3.960 nan 0.000 0.244 335 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 335 G C 0.000 174.882 174.900 -0.030 0.000 0.946 335 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 336 V N 2.645 122.529 119.914 -0.049 0.000 2.406 336 V HA 0.666 4.786 4.120 0.000 0.000 0.272 336 V C -0.032 176.015 176.094 -0.077 0.000 1.043 336 V CA -0.169 62.094 62.300 -0.062 0.000 0.915 336 V CB 1.155 32.930 31.823 -0.080 0.000 0.988 336 V HN 0.219 nan 8.190 nan 0.000 0.466 337 S N 3.024 118.674 115.700 -0.082 0.000 2.566 337 S HA 0.911 5.381 4.470 0.000 0.000 0.298 337 S C -0.238 174.200 174.600 -0.269 0.000 1.083 337 S CA -0.478 57.606 58.200 -0.192 0.000 0.978 337 S CB 1.968 65.100 63.200 -0.114 0.000 1.073 337 S HN 1.076 nan 8.310 nan 0.000 0.491 338 A N 1.955 124.469 122.820 -0.510 0.000 2.455 338 A HA 0.802 5.123 4.320 0.000 0.000 0.300 338 A C -2.042 175.160 177.584 -0.636 0.000 1.040 338 A CA -0.592 51.209 52.037 -0.393 0.000 0.697 338 A CB 0.871 19.745 19.000 -0.210 0.000 1.265 338 A HN 0.733 nan 8.150 nan 0.000 0.407 339 Y N 0.881 121.184 120.300 0.005 0.000 2.442 339 Y HA 0.640 5.190 4.550 0.000 0.000 0.344 339 Y C -0.557 175.367 175.900 0.041 0.000 0.976 339 Y CA -0.862 57.252 58.100 0.023 0.000 1.040 339 Y CB 2.339 40.814 38.460 0.024 0.000 1.228 339 Y HN 0.584 nan 8.280 nan 0.000 0.451 340 L N 3.789 125.130 121.223 0.197 0.000 2.343 340 L HA 0.643 4.984 4.340 0.000 0.000 0.278 340 L C -0.221 176.756 176.870 0.178 0.000 0.996 340 L CA -0.465 54.486 54.840 0.186 0.000 0.831 340 L CB 1.229 43.391 42.059 0.172 0.000 1.232 340 L HN 0.650 nan 8.230 nan 0.000 0.413 341 S N 4.904 120.693 115.700 0.148 0.000 2.617 341 S HA 0.720 5.191 4.470 0.000 0.000 0.283 341 S C 0.179 174.799 174.600 0.034 0.000 1.189 341 S CA -0.756 57.494 58.200 0.083 0.000 1.036 341 S CB 1.393 64.615 63.200 0.038 0.000 1.014 341 S HN 0.693 nan 8.310 nan 0.000 0.522 342 R N 0.871 121.372 120.500 0.001 0.000 2.546 342 R HA 0.492 4.832 4.340 0.000 0.000 0.266 342 R C -2.476 173.632 176.300 -0.320 0.000 1.086 342 R CA -1.939 54.083 56.100 -0.130 0.000 1.160 342 R CB -0.090 30.248 30.300 0.064 0.000 1.138 342 R HN 0.481 nan 8.270 nan 0.000 0.567 343 P HA 0.005 nan 4.420 nan 0.000 0.274 343 P C -0.678 176.418 177.300 -0.341 0.000 1.231 343 P CA -0.324 62.444 63.100 -0.554 0.000 0.790 343 P CB 0.787 31.966 31.700 -0.868 0.000 0.951 344 S N 2.112 117.677 115.700 -0.225 0.000 2.564 344 S HA 0.175 4.645 4.470 0.000 0.000 0.278 344 S C -1.718 172.809 174.600 -0.122 0.000 1.333 344 S CA -0.674 57.462 58.200 -0.107 0.000 1.048 344 S CB 0.143 63.337 63.200 -0.009 0.000 0.900 344 S HN 0.234 nan 8.310 nan 0.000 0.505 345 P HA -0.083 nan 4.420 nan 0.000 0.218 345 P C 1.140 178.505 177.300 0.108 0.000 1.148 345 P CA 0.777 63.911 63.100 0.057 0.000 0.822 345 P CB -0.088 31.729 31.700 0.194 0.000 0.784 346 F N 1.328 121.269 119.950 -0.016 0.000 2.069 346 F HA -0.199 4.328 4.527 0.000 0.000 0.298 346 F C 1.672 177.434 175.800 -0.064 0.000 1.113 346 F CA 1.781 59.775 58.000 -0.010 0.000 1.214 346 F CB -0.840 38.151 39.000 -0.014 0.000 0.978 346 F HN -0.174 nan 8.300 nan 0.000 0.474 347 D N 0.331 120.604 120.400 -0.212 0.000 2.117 347 D HA -0.163 4.477 4.640 0.000 0.000 0.197 347 D C 2.239 178.306 176.300 -0.390 0.000 0.987 347 D CA 1.351 55.148 54.000 -0.338 0.000 0.829 347 D CB -0.577 40.095 40.800 -0.214 0.000 0.961 347 D HN 0.328 nan 8.370 nan 0.000 0.460 348 L N -0.714 120.237 121.223 -0.454 0.000 2.044 348 L HA -0.031 4.310 4.340 0.000 0.000 0.205 348 L C 1.795 178.299 176.870 -0.611 0.000 1.075 348 L CA 1.633 56.080 54.840 -0.654 0.000 0.747 348 L CB -0.451 41.005 42.059 -1.006 0.000 0.903 348 L HN -0.046 nan 8.230 nan 0.000 0.435 349 F N -2.520 117.346 119.950 -0.141 0.000 2.559 349 F HA 0.113 4.640 4.527 0.000 0.000 0.286 349 F C 1.865 177.579 175.800 -0.144 0.000 1.108 349 F CA -0.135 57.802 58.000 -0.105 0.000 1.436 349 F CB 0.019 38.983 39.000 -0.060 0.000 1.130 349 F HN -0.024 nan 8.300 nan 0.000 0.584 350 I N 0.152 120.665 120.570 -0.095 0.000 2.522 350 I HA 0.003 4.173 4.170 0.000 0.000 0.240 350 I C 2.232 178.161 176.117 -0.312 0.000 1.078 350 I CA 1.069 62.253 61.300 -0.194 0.000 1.422 350 I CB -0.768 37.093 38.000 -0.231 0.000 1.188 350 I HN -0.147 nan 8.210 nan 0.000 0.442 351 R N 0.933 121.086 120.500 -0.578 0.000 2.115 351 R HA -0.044 4.296 4.340 0.000 0.000 0.230 351 R C 0.269 176.415 176.300 -0.256 0.000 1.111 351 R CA 0.557 56.405 56.100 -0.420 0.000 0.976 351 R CB -0.205 29.787 30.300 -0.513 0.000 0.870 351 R HN 0.276 nan 8.270 nan 0.000 0.445 352 K N 0.507 120.755 120.400 -0.255 0.000 3.071 352 K HA -0.119 4.201 4.320 0.000 0.000 0.265 352 K C -0.662 175.832 176.600 -0.176 0.000 1.060 352 K CA 0.890 57.065 56.287 -0.187 0.000 0.767 352 K CB -1.531 30.900 32.500 -0.114 0.000 1.241 352 K HN 0.348 nan 8.250 nan 0.000 0.486 353 S N -0.581 114.992 115.700 -0.212 0.000 2.112 353 S HA 0.321 4.791 4.470 0.000 0.000 0.151 353 S C -2.098 172.362 174.600 -0.234 0.000 1.723 353 S CA -1.260 56.828 58.200 -0.187 0.000 1.263 353 S CB 1.212 64.324 63.200 -0.147 0.000 1.194 353 S HN -0.042 nan 8.310 nan 0.000 0.419 354 P HA 0.311 nan 4.420 nan 0.000 0.271 354 P C -0.092 176.987 177.300 -0.368 0.000 1.218 354 P CA 0.222 63.094 63.100 -0.380 0.000 0.780 354 P CB 1.040 32.436 31.700 -0.506 0.000 0.901 355 T N -0.304 114.021 114.554 -0.382 0.000 2.906 355 T HA 0.773 5.123 4.350 0.000 0.000 0.295 355 T C 0.118 174.564 174.700 -0.423 0.000 1.075 355 T CA -0.916 60.963 62.100 -0.369 0.000 1.005 355 T CB 1.196 69.914 68.868 -0.249 0.000 1.136 355 T HN 0.445 nan 8.240 nan 0.000 0.498 356 I N -1.134 119.179 120.570 -0.428 0.000 2.693 356 I HA 0.827 4.997 4.170 0.000 0.000 0.303 356 I C -1.057 174.992 176.117 -0.113 0.000 1.025 356 I CA -0.913 60.212 61.300 -0.293 0.000 1.086 356 I CB 2.520 40.349 38.000 -0.286 0.000 1.268 356 I HN 0.596 nan 8.210 nan 0.000 0.440 357 T N 3.804 118.402 114.554 0.073 0.000 2.879 357 T HA 0.278 4.629 4.350 0.000 0.000 0.290 357 T C -1.018 173.861 174.700 0.299 0.000 0.993 357 T CA -0.344 61.869 62.100 0.189 0.000 0.975 357 T CB 1.156 70.077 68.868 0.089 0.000 0.981 357 T HN 0.764 nan 8.240 nan 0.000 0.439 358 c N 5.690 124.525 118.600 0.392 0.000 2.239 358 c HA 0.735 5.305 4.570 0.000 0.000 0.325 358 c C -0.187 173.980 174.090 0.127 0.000 1.231 358 c CA -0.809 55.630 56.329 0.183 0.000 1.652 358 c CB -1.651 40.789 42.510 -0.116 0.000 2.284 358 c HN 0.821 nan 8.230 nan 0.000 0.499 359 L N 7.790 129.098 121.223 0.142 0.000 2.282 359 L HA 0.734 5.074 4.340 0.000 0.000 0.288 359 L C -0.637 176.319 176.870 0.143 0.000 1.033 359 L CA 0.210 55.140 54.840 0.149 0.000 0.807 359 L CB 1.505 43.673 42.059 0.181 0.000 1.209 359 L HN 0.488 nan 8.230 nan 0.000 0.423 360 V N 6.070 126.036 119.914 0.086 0.000 2.409 360 V HA 0.500 4.620 4.120 0.000 0.000 0.291 360 V C -0.337 175.796 176.094 0.066 0.000 1.020 360 V CA -0.682 61.644 62.300 0.043 0.000 0.848 360 V CB 1.735 33.556 31.823 -0.005 0.000 0.990 360 V HN 0.546 nan 8.190 nan 0.000 0.430 361 V N 3.556 123.519 119.914 0.082 0.000 2.435 361 V HA 0.546 4.666 4.120 0.000 0.000 0.290 361 V C -0.594 175.516 176.094 0.026 0.000 1.030 361 V CA -0.364 61.983 62.300 0.080 0.000 0.881 361 V CB 1.913 33.827 31.823 0.152 0.000 0.983 361 V HN 0.902 nan 8.190 nan 0.000 0.445 362 D N 3.129 123.536 120.400 0.012 0.000 2.473 362 D HA 0.506 5.146 4.640 0.000 0.000 0.253 362 D C 0.474 176.768 176.300 -0.010 0.000 1.233 362 D CA -0.288 53.701 54.000 -0.018 0.000 0.908 362 D CB 1.793 42.568 40.800 -0.042 0.000 1.170 362 D HN 0.333 nan 8.370 nan 0.000 0.558 363 L N 2.292 123.510 121.223 -0.008 0.000 2.093 363 L HA 0.466 4.806 4.340 0.000 0.000 0.208 363 L C 1.419 178.284 176.870 -0.008 0.000 1.085 363 L CA 1.845 56.684 54.840 -0.002 0.000 0.755 363 L CB -1.050 nan 42.059 nan 0.000 0.904 363 L HN 0.584 nan 8.230 nan 0.000 0.435 364 A N 0.243 123.052 122.820 -0.019 0.000 2.644 364 A HA 0.643 4.963 4.320 0.000 0.000 0.343 364 A C -2.524 175.039 177.584 -0.034 0.000 1.324 364 A CA -1.317 50.709 52.037 -0.018 0.000 0.846 364 A CB -0.350 18.642 19.000 -0.013 0.000 1.128 364 A HN 0.319 nan 8.150 nan 0.000 0.484 365 P HA 0.001 nan 4.420 nan 0.000 0.258 365 P C 0.349 177.644 177.300 -0.009 0.000 1.214 365 P CA 0.598 63.684 63.100 -0.023 0.000 0.872 365 P CB 0.593 32.293 31.700 0.000 0.000 0.890 366 S N 4.743 120.427 115.700 -0.028 0.000 4.183 366 S HA 0.023 4.494 4.470 0.000 0.000 0.195 366 S C 0.381 175.058 174.600 0.127 0.000 1.421 366 S CA -0.604 57.621 58.200 0.041 0.000 0.920 366 S CB -1.021 62.213 63.200 0.057 0.000 1.525 366 S HN 0.090 nan 8.310 nan 0.000 0.447 367 K N 2.486 122.934 120.400 0.080 0.000 2.539 367 K HA -0.142 4.179 4.320 0.000 0.000 0.238 367 K C 0.571 177.242 176.600 0.119 0.000 1.307 367 K CA 0.962 57.299 56.287 0.083 0.000 1.275 367 K CB -1.411 31.116 32.500 0.044 0.000 0.891 367 K HN 0.738 nan 8.250 nan 0.000 0.535 368 G N 0.412 109.328 108.800 0.193 0.000 2.619 368 G HA2 0.349 4.309 3.960 0.000 0.000 0.305 368 G HA3 0.349 4.309 3.960 0.000 0.000 0.305 368 G C -1.306 173.662 174.900 0.113 0.000 1.330 368 G CA -0.656 44.517 45.100 0.121 0.000 0.789 368 G HN 0.108 nan 8.290 nan 0.000 0.487 369 T N 1.366 115.899 114.554 -0.034 0.000 2.781 369 T HA 0.445 4.795 4.350 0.000 0.000 0.305 369 T C 0.444 175.183 174.700 0.064 0.000 1.001 369 T CA -0.201 61.907 62.100 0.014 0.000 0.950 369 T CB 0.638 69.491 68.868 -0.025 0.000 0.955 369 T HN 1.170 nan 8.240 nan 0.000 0.471 370 V N 3.237 123.257 119.914 0.176 0.000 2.415 370 V HA 0.361 4.481 4.120 0.000 0.000 0.267 370 V C 0.017 176.143 176.094 0.054 0.000 1.042 370 V CA -0.696 61.699 62.300 0.159 0.000 1.000 370 V CB -0.041 31.854 31.823 0.119 0.000 1.015 370 V HN 0.771 nan 8.190 nan 0.000 0.478 371 Q N 5.243 125.057 119.800 0.024 0.000 2.296 371 Q HA 0.593 4.933 4.340 0.000 0.000 0.257 371 Q C -0.838 175.136 176.000 -0.043 0.000 0.942 371 Q CA -0.300 55.499 55.803 -0.007 0.000 0.939 371 Q CB 2.084 30.813 28.738 -0.014 0.000 1.198 371 Q HN 0.785 nan 8.270 nan 0.000 0.429 372 L N 2.831 124.015 121.223 -0.065 0.000 2.287 372 L HA 0.448 4.789 4.340 0.000 0.000 0.287 372 L C -0.369 176.388 176.870 -0.188 0.000 1.022 372 L CA -0.416 54.322 54.840 -0.169 0.000 0.814 372 L CB 1.501 43.444 42.059 -0.193 0.000 1.217 372 L HN 0.593 nan 8.230 nan 0.000 0.420 373 T N 1.040 115.452 114.554 -0.238 0.000 2.807 373 T HA 0.415 4.765 4.350 0.000 0.000 0.279 373 T C -0.878 173.691 174.700 -0.218 0.000 0.993 373 T CA -0.440 61.581 62.100 -0.132 0.000 0.970 373 T CB 0.999 69.839 68.868 -0.047 0.000 0.950 373 T HN 0.299 nan 8.240 nan 0.000 0.441 374 W N 2.172 123.504 121.300 0.053 0.000 2.496 374 W HA 0.599 5.259 4.660 0.000 0.000 0.327 374 W C 0.483 177.039 176.519 0.061 0.000 1.086 374 W CA -0.417 56.971 57.345 0.072 0.000 1.222 374 W CB 1.417 30.928 29.460 0.085 0.000 1.304 374 W HN 0.763 nan 8.180 nan 0.000 0.547 375 S N 1.725 117.639 115.700 0.357 0.000 2.565 375 S HA 0.659 5.130 4.470 0.000 0.000 0.269 375 S C -1.155 173.533 174.600 0.148 0.000 1.153 375 S CA -1.388 56.928 58.200 0.193 0.000 0.835 375 S CB 1.964 65.225 63.200 0.102 0.000 1.122 375 S HN 0.529 nan 8.310 nan 0.000 0.462 376 R N 0.103 120.616 120.500 0.022 0.000 2.664 376 R HA 0.702 5.042 4.340 0.000 0.000 0.286 376 R C 1.176 177.417 176.300 -0.098 0.000 0.967 376 R CA -0.393 55.628 56.100 -0.131 0.000 0.933 376 R CB 1.696 31.870 30.300 -0.210 0.000 1.146 376 R HN 0.863 nan 8.270 nan 0.000 0.468 377 A N 1.282 124.024 122.820 -0.131 0.000 1.972 377 A HA -0.174 4.146 4.320 0.000 0.000 0.219 377 A C 1.926 179.463 177.584 -0.078 0.000 1.169 377 A CA 2.043 54.029 52.037 -0.085 0.000 0.635 377 A CB -0.392 18.554 19.000 -0.089 0.000 0.810 377 A HN 0.794 nan 8.150 nan 0.000 0.446 378 S N -1.902 113.736 115.700 -0.104 0.000 2.481 378 S HA 0.286 4.756 4.470 0.000 0.000 0.231 378 S C 1.605 176.172 174.600 -0.055 0.000 0.996 378 S CA 1.276 59.428 58.200 -0.079 0.000 0.942 378 S CB -0.436 62.708 63.200 -0.094 0.000 0.768 378 S HN 1.930 nan 8.310 nan 0.000 0.520 379 G N 0.813 109.582 108.800 -0.051 0.000 2.175 379 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 379 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 379 G C 0.027 174.910 174.900 -0.027 0.000 0.982 379 G CA 0.190 45.272 45.100 -0.031 0.000 0.641 379 G HN 0.605 nan 8.290 nan 0.000 0.527 380 K N 1.568 121.943 120.400 -0.041 0.000 2.219 380 K HA 0.441 4.762 4.320 0.000 0.000 0.258 380 K C -1.949 174.640 176.600 -0.018 0.000 1.008 380 K CA -1.084 55.185 56.287 -0.031 0.000 0.928 380 K CB 0.678 33.155 32.500 -0.038 0.000 0.983 380 K HN 0.152 nan 8.250 nan 0.000 0.484 381 P HA 0.027 nan 4.420 nan 0.000 0.274 381 P C -0.673 176.628 177.300 0.003 0.000 1.231 381 P CA -0.442 62.654 63.100 -0.007 0.000 0.790 381 P CB 0.753 32.439 31.700 -0.023 0.000 0.951 382 V N -0.177 119.746 119.914 0.015 0.000 2.617 382 V HA 0.389 4.510 4.120 0.000 0.000 0.298 382 V C 0.470 176.523 176.094 -0.068 0.000 1.048 382 V CA -0.865 61.448 62.300 0.021 0.000 0.964 382 V CB 0.473 32.352 31.823 0.093 0.000 1.004 382 V HN 0.468 nan 8.190 nan 0.000 0.466 383 Q N 0.562 120.303 119.800 -0.099 0.000 2.500 383 Q HA 0.275 4.615 4.340 0.000 0.000 0.215 383 Q C -0.434 175.468 176.000 -0.163 0.000 1.062 383 Q CA -0.274 55.431 55.803 -0.164 0.000 0.996 383 Q CB 0.359 29.026 28.738 -0.118 0.000 1.239 383 Q HN 0.846 nan 8.270 nan 0.000 0.578 384 H N -0.279 118.776 119.070 -0.025 0.000 2.848 384 H HA 0.117 4.674 4.556 0.001 0.000 0.341 384 H C -0.172 175.130 175.328 -0.043 0.000 1.060 384 H CA -0.137 55.906 56.048 -0.010 0.000 1.444 384 H CB 0.606 30.368 29.762 -0.001 0.000 1.446 384 H HN 0.473 nan 8.280 nan 0.000 0.583 385 S N 2.200 117.973 115.700 0.122 0.000 2.578 385 S HA 0.429 4.899 4.470 0.000 0.000 0.301 385 S C 0.047 174.708 174.600 0.101 0.000 1.091 385 S CA -1.129 57.099 58.200 0.046 0.000 1.032 385 S CB 1.865 65.101 63.200 0.060 0.000 1.064 385 S HN 0.539 nan 8.310 nan 0.000 0.508 386 T N 1.741 116.338 114.554 0.072 0.000 2.816 386 T HA 0.588 4.939 4.350 0.000 0.000 0.282 386 T C 0.003 174.770 174.700 0.112 0.000 0.993 386 T CA -0.603 61.540 62.100 0.071 0.000 0.994 386 T CB 0.451 69.343 68.868 0.038 0.000 1.025 386 T HN 0.772 nan 8.240 nan 0.000 0.529 387 R N 0.427 120.978 120.500 0.085 0.000 2.604 387 R HA 0.563 4.904 4.340 0.000 0.000 0.270 387 R C -1.860 174.476 176.300 0.060 0.000 1.052 387 R CA -0.792 55.361 56.100 0.089 0.000 0.902 387 R CB 1.324 31.677 30.300 0.089 0.000 1.233 387 R HN 0.586 nan 8.270 nan 0.000 0.455 388 K N 2.783 123.217 120.400 0.057 0.000 2.615 388 K HA 0.225 4.545 4.320 0.000 0.000 0.249 388 K C -1.523 175.101 176.600 0.040 0.000 0.977 388 K CA -0.485 55.828 56.287 0.042 0.000 0.833 388 K CB 1.736 34.259 32.500 0.037 0.000 1.208 388 K HN 0.641 nan 8.250 nan 0.000 0.443 389 E N 2.853 123.073 120.200 0.034 0.000 2.174 389 E HA 0.186 4.537 4.350 0.000 0.000 0.282 389 E C -0.997 175.618 176.600 0.025 0.000 0.992 389 E CA -0.471 55.948 56.400 0.031 0.000 0.803 389 E CB 1.784 31.503 29.700 0.031 0.000 1.090 389 E HN 0.363 nan 8.360 nan 0.000 0.396 390 E N 2.711 122.926 120.200 0.024 0.000 2.199 390 E HA 0.214 4.565 4.350 0.000 0.000 0.265 390 E C -0.921 175.689 176.600 0.018 0.000 0.882 390 E CA -0.661 55.750 56.400 0.019 0.000 0.759 390 E CB 1.843 31.553 29.700 0.017 0.000 1.148 390 E HN 0.170 nan 8.360 nan 0.000 0.412 391 K N 2.979 123.388 120.400 0.015 0.000 2.297 391 K HA 0.173 4.493 4.320 0.000 0.000 0.286 391 K C 0.037 176.643 176.600 0.010 0.000 1.053 391 K CA -0.465 55.830 56.287 0.013 0.000 0.940 391 K CB 0.857 33.364 32.500 0.012 0.000 1.019 391 K HN 0.310 nan 8.250 nan 0.000 0.475 392 Q N 1.859 121.665 119.800 0.010 0.000 2.169 392 Q HA 0.203 4.543 4.340 0.000 0.000 0.234 392 Q C 0.933 176.937 176.000 0.006 0.000 0.980 392 Q CA -0.549 55.259 55.803 0.008 0.000 0.941 392 Q CB 0.743 29.486 28.738 0.009 0.000 1.199 392 Q HN 0.361 nan 8.270 nan 0.000 0.496 393 R N 1.233 121.735 120.500 0.004 0.000 2.105 393 R HA -0.127 4.214 4.340 0.000 0.000 0.239 393 R C 1.260 177.562 176.300 0.004 0.000 1.135 393 R CA 1.577 57.679 56.100 0.003 0.000 0.967 393 R CB -0.470 29.831 30.300 0.002 0.000 0.861 393 R HN 0.644 nan 8.270 nan 0.000 0.442 394 N N -0.275 118.428 118.700 0.005 0.000 2.421 394 N HA 0.069 4.809 4.740 0.000 0.000 0.201 394 N C 0.194 175.707 175.510 0.005 0.000 1.198 394 N CA 0.771 53.824 53.050 0.005 0.000 0.838 394 N CB -0.082 38.408 38.487 0.005 0.000 1.011 394 N HN 0.205 nan 8.380 nan 0.000 0.463 395 G N -0.829 107.974 108.800 0.005 0.000 2.326 395 G HA2 -0.214 3.746 3.960 0.000 0.000 0.286 395 G HA3 -0.214 3.746 3.960 0.000 0.000 0.286 395 G C -0.342 174.561 174.900 0.005 0.000 1.096 395 G CA 0.514 45.617 45.100 0.005 0.000 1.003 395 G HN 0.741 nan 8.290 nan 0.000 0.503 396 T N -1.025 113.533 114.554 0.007 0.000 2.909 396 T HA 0.637 4.987 4.350 0.000 0.000 0.299 396 T C -0.659 174.047 174.700 0.010 0.000 1.073 396 T CA -0.693 61.411 62.100 0.007 0.000 0.999 396 T CB 1.567 70.441 68.868 0.010 0.000 1.098 396 T HN 1.139 nan 8.240 nan 0.000 0.477 397 L N 3.804 125.032 121.223 0.009 0.000 2.272 397 L HA 0.658 4.998 4.340 0.000 0.000 0.289 397 L C -0.135 176.746 176.870 0.019 0.000 1.032 397 L CA 0.240 55.088 54.840 0.014 0.000 0.810 397 L CB 1.313 43.380 42.059 0.013 0.000 1.205 397 L HN 0.727 nan 8.230 nan 0.000 0.422 398 T N 4.890 119.459 114.554 0.025 0.000 2.756 398 T HA 0.534 4.884 4.350 0.000 0.000 0.290 398 T C -0.698 174.024 174.700 0.037 0.000 0.985 398 T CA -0.277 61.844 62.100 0.034 0.000 0.955 398 T CB 0.946 69.834 68.868 0.034 0.000 0.930 398 T HN 0.325 nan 8.240 nan 0.000 0.451 399 V N 5.053 124.992 119.914 0.041 0.000 2.384 399 V HA 0.601 4.721 4.120 0.000 0.000 0.287 399 V C 0.470 176.598 176.094 0.055 0.000 1.020 399 V CA -0.791 61.535 62.300 0.043 0.000 0.850 399 V CB 1.585 33.429 31.823 0.035 0.000 0.987 399 V HN 1.039 nan 8.190 nan 0.000 0.436 400 T N 1.224 115.817 114.554 0.065 0.000 2.856 400 T HA 0.723 5.073 4.350 0.000 0.000 0.283 400 T C -0.465 174.304 174.700 0.116 0.000 1.008 400 T CA -0.709 61.443 62.100 0.087 0.000 0.997 400 T CB 1.803 70.715 68.868 0.075 0.000 0.992 400 T HN 0.567 nan 8.240 nan 0.000 0.454 401 S N 1.435 117.244 115.700 0.182 0.000 2.571 401 S HA 0.639 5.109 4.470 0.000 0.000 0.284 401 S C -0.856 173.955 174.600 0.351 0.000 1.128 401 S CA -0.569 57.799 58.200 0.280 0.000 0.970 401 S CB 1.334 64.762 63.200 0.380 0.000 1.039 401 S HN 0.882 nan 8.310 nan 0.000 0.485 402 T N 4.826 119.490 114.554 0.184 0.000 2.779 402 T HA 0.518 4.868 4.350 0.000 0.000 0.280 402 T C -1.007 173.598 174.700 -0.158 0.000 0.987 402 T CA -0.396 61.721 62.100 0.027 0.000 0.966 402 T CB 1.064 69.924 68.868 -0.013 0.000 0.933 402 T HN 0.506 nan 8.240 nan 0.000 0.442 403 L N 6.426 127.375 121.223 -0.457 0.000 2.298 403 L HA 0.541 4.881 4.340 0.000 0.000 0.284 403 L C -2.678 173.892 176.870 -0.500 0.000 1.013 403 L CA -2.299 52.114 54.840 -0.711 0.000 0.824 403 L CB 1.092 42.180 42.059 -1.618 0.000 1.221 403 L HN 0.291 nan 8.230 nan 0.000 0.418 404 P HA 0.180 nan 4.420 nan 0.000 0.268 404 P C -1.147 175.981 177.300 -0.287 0.000 1.205 404 P CA 0.007 62.946 63.100 -0.269 0.000 0.771 404 P CB 0.998 32.596 31.700 -0.169 0.000 0.858 405 V N 2.857 122.600 119.914 -0.286 0.000 2.789 405 V HA 0.570 4.691 4.120 0.000 0.000 0.311 405 V C 0.656 176.680 176.094 -0.116 0.000 1.073 405 V CA -0.700 61.447 62.300 -0.254 0.000 0.921 405 V CB 2.169 33.674 31.823 -0.530 0.000 1.009 405 V HN 0.708 nan 8.190 nan 0.000 0.426 406 G N 1.811 110.618 108.800 0.013 0.000 2.340 406 G HA2 0.293 4.253 3.960 0.000 0.000 0.245 406 G HA3 0.293 4.253 3.960 0.000 0.000 0.245 406 G C 0.919 175.850 174.900 0.052 0.000 1.294 406 G CA 0.464 45.585 45.100 0.035 0.000 0.896 406 G HN 0.799 nan 8.290 nan 0.000 0.522 407 T N 2.065 116.620 114.554 0.002 0.000 2.777 407 T HA -0.126 4.225 4.350 0.000 0.000 0.266 407 T C 2.393 177.138 174.700 0.076 0.000 1.040 407 T CA 0.993 63.092 62.100 -0.002 0.000 1.141 407 T CB -0.052 68.786 68.868 -0.051 0.000 0.868 407 T HN 0.515 nan 8.240 nan 0.000 0.444 408 R N 0.776 121.315 120.500 0.064 0.000 2.090 408 R HA -0.105 4.235 4.340 0.000 0.000 0.228 408 R C 1.837 178.191 176.300 0.090 0.000 1.110 408 R CA 1.410 57.552 56.100 0.070 0.000 0.973 408 R CB -0.198 30.127 30.300 0.043 0.000 0.869 408 R HN 0.308 nan 8.270 nan 0.000 0.440 409 D N -0.152 120.317 120.400 0.116 0.000 2.123 409 D HA -0.264 4.377 4.640 0.000 0.000 0.196 409 D C 1.537 177.958 176.300 0.202 0.000 0.992 409 D CA 0.930 55.017 54.000 0.145 0.000 0.833 409 D CB -0.519 40.402 40.800 0.202 0.000 0.954 409 D HN 0.406 nan 8.370 nan 0.000 0.455 410 W N 1.274 122.627 121.300 0.089 0.000 2.379 410 W HA -0.146 4.515 4.660 0.001 0.000 0.307 410 W C 1.562 178.109 176.519 0.046 0.000 1.200 410 W CA 0.639 58.031 57.345 0.079 0.000 1.297 410 W CB -0.058 29.371 29.460 -0.053 0.000 1.140 410 W HN -0.116 nan 8.180 nan 0.000 0.507 411 I N 1.049 121.703 120.570 0.140 0.000 2.614 411 I HA -0.181 3.989 4.170 0.000 0.000 0.258 411 I C 1.629 177.745 176.117 -0.003 0.000 1.189 411 I CA 1.420 62.773 61.300 0.088 0.000 1.462 411 I CB -1.354 36.746 38.000 0.167 0.000 1.092 411 I HN 0.073 nan 8.210 nan 0.000 0.442 412 E N 0.353 120.543 120.200 -0.015 0.000 2.479 412 E HA 0.221 4.571 4.350 0.000 0.000 0.193 412 E C 1.078 177.626 176.600 -0.086 0.000 1.049 412 E CA 0.432 56.811 56.400 -0.035 0.000 0.870 412 E CB 0.209 29.902 29.700 -0.011 0.000 0.944 412 E HN 0.528 nan 8.360 nan 0.000 0.492 413 G N 2.481 111.182 108.800 -0.165 0.000 2.145 413 G HA2 -0.230 3.731 3.960 0.000 0.000 0.176 413 G HA3 -0.230 3.731 3.960 0.000 0.000 0.176 413 G C -0.130 174.639 174.900 -0.219 0.000 1.013 413 G CA -0.143 44.826 45.100 -0.218 0.000 0.689 413 G HN 0.203 nan 8.290 nan 0.000 0.506 414 E N 1.075 121.153 120.200 -0.202 0.000 2.373 414 E HA 0.567 4.917 4.350 0.000 0.000 0.267 414 E C 0.429 176.873 176.600 -0.259 0.000 1.032 414 E CA 0.370 56.637 56.400 -0.223 0.000 0.889 414 E CB 0.447 30.016 29.700 -0.219 0.000 0.984 414 E HN 0.147 nan 8.360 nan 0.000 0.425 415 T N 4.722 119.108 114.554 -0.279 0.000 2.767 415 T HA 0.353 4.703 4.350 0.000 0.000 0.284 415 T C -0.994 173.581 174.700 -0.208 0.000 0.973 415 T CA -0.291 61.725 62.100 -0.141 0.000 0.996 415 T CB 0.072 68.892 68.868 -0.080 0.000 0.927 415 T HN 0.280 nan 8.240 nan 0.000 0.456 416 Y N 1.795 122.177 120.300 0.137 0.000 2.377 416 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 416 Y C 0.472 176.530 175.900 0.262 0.000 1.011 416 Y CA -0.969 57.270 58.100 0.231 0.000 1.093 416 Y CB 1.579 40.218 38.460 0.300 0.000 1.201 416 Y HN 0.517 nan 8.280 nan 0.000 0.455 417 Q N 2.006 122.044 119.800 0.397 0.000 2.375 417 Q HA 0.625 4.965 4.340 0.000 0.000 0.271 417 Q C -1.708 174.378 176.000 0.144 0.000 1.074 417 Q CA -0.787 55.155 55.803 0.231 0.000 0.808 417 Q CB 2.200 31.002 28.738 0.107 0.000 1.327 417 Q HN 0.885 nan 8.270 nan 0.000 0.441 418 c N 4.261 122.801 118.600 -0.100 0.000 2.301 418 c HA 0.607 5.177 4.570 0.000 0.000 0.323 418 c C -0.693 173.239 174.090 -0.264 0.000 1.265 418 c CA -0.482 55.568 56.329 -0.466 0.000 1.503 418 c CB 0.582 42.654 42.510 -0.730 0.000 2.195 418 c HN 0.949 nan 8.230 nan 0.000 0.477 419 R N 5.318 125.672 120.500 -0.242 0.000 2.265 419 R HA 0.674 5.014 4.340 0.000 0.000 0.328 419 R C -1.247 174.962 176.300 -0.152 0.000 0.969 419 R CA -0.291 55.722 56.100 -0.145 0.000 0.832 419 R CB 1.053 31.301 30.300 -0.087 0.000 1.139 419 R HN 0.689 nan 8.270 nan 0.000 0.457 420 V N 3.754 123.596 119.914 -0.121 0.000 2.532 420 V HA 0.496 4.617 4.120 0.000 0.000 0.295 420 V C 0.002 176.068 176.094 -0.047 0.000 1.041 420 V CA -0.365 61.880 62.300 -0.092 0.000 0.926 420 V CB 1.906 33.675 31.823 -0.091 0.000 0.992 420 V HN 0.849 nan 8.190 nan 0.000 0.457 421 T N 3.222 117.767 114.554 -0.015 0.000 2.894 421 T HA 0.513 4.864 4.350 0.000 0.000 0.309 421 T C -1.422 173.329 174.700 0.085 0.000 1.208 421 T CA -0.452 61.657 62.100 0.015 0.000 1.016 421 T CB 1.577 70.439 68.868 -0.009 0.000 1.192 421 T HN 0.813 nan 8.240 nan 0.000 0.491 422 H N 1.623 120.680 119.070 -0.021 0.000 3.038 422 H HA 0.279 4.835 4.556 0.000 0.000 0.362 422 H C -2.347 172.987 175.328 0.010 0.000 1.167 422 H CA -1.716 54.331 56.048 -0.002 0.000 1.197 422 H CB 2.664 32.428 29.762 0.003 0.000 1.840 422 H HN 0.287 nan 8.280 nan 0.000 0.540 423 P HA -0.168 nan 4.420 nan 0.000 0.216 423 P C -0.014 177.342 177.300 0.093 0.000 1.157 423 P CA 1.533 64.575 63.100 -0.097 0.000 0.880 423 P CB 0.079 31.675 31.700 -0.174 0.000 0.791 424 H N -0.333 118.830 119.070 0.155 0.000 2.700 424 H HA 0.468 5.025 4.556 0.001 0.000 0.269 424 H C -0.628 174.812 175.328 0.187 0.000 1.222 424 H CA -0.881 55.269 56.048 0.170 0.000 1.254 424 H CB -0.676 29.176 29.762 0.149 0.000 1.413 424 H HN -0.195 nan 8.280 nan 0.000 0.507 425 L N 2.853 124.008 121.223 -0.114 0.000 2.720 425 L HA 0.542 4.883 4.340 0.000 0.000 0.261 425 L C -1.897 174.889 176.870 -0.140 0.000 1.046 425 L CA -1.725 53.039 54.840 -0.126 0.000 0.886 425 L CB -0.138 41.912 42.059 -0.015 0.000 1.493 425 L HN 0.236 nan 8.230 nan 0.000 0.407 426 P HA 0.012 nan 4.420 nan 0.000 0.210 426 P C -0.428 176.836 177.300 -0.061 0.000 1.191 426 P CA 1.301 64.348 63.100 -0.087 0.000 0.917 426 P CB 0.079 31.738 31.700 -0.068 0.000 0.778 427 R N -1.896 118.575 120.500 -0.048 0.000 2.781 427 R HA 0.723 5.064 4.340 0.000 0.000 0.269 427 R C -1.137 175.143 176.300 -0.034 0.000 1.025 427 R CA -0.974 55.104 56.100 -0.037 0.000 0.914 427 R CB 0.766 31.046 30.300 -0.033 0.000 1.236 427 R HN 0.009 nan 8.270 nan 0.000 0.465 428 A N 1.926 124.727 122.820 -0.030 0.000 2.524 428 A HA 0.291 4.611 4.320 0.000 0.000 0.250 428 A C 0.034 177.592 177.584 -0.043 0.000 1.078 428 A CA -0.315 51.702 52.037 -0.034 0.000 0.761 428 A CB -0.133 18.848 19.000 -0.032 0.000 1.012 428 A HN 0.522 nan 8.150 nan 0.000 0.500 429 L N 3.371 124.561 121.223 -0.054 0.000 2.290 429 L HA 0.362 4.702 4.340 0.000 0.000 0.284 429 L C 0.158 176.985 176.870 -0.072 0.000 1.078 429 L CA 0.268 55.067 54.840 -0.067 0.000 0.815 429 L CB 0.735 42.742 42.059 -0.085 0.000 1.162 429 L HN 0.699 nan 8.230 nan 0.000 0.435 430 M N 4.561 124.125 119.600 -0.061 0.000 2.190 430 M HA 0.475 4.955 4.480 0.000 0.000 0.312 430 M C -0.822 175.452 176.300 -0.043 0.000 0.990 430 M CA -0.639 54.629 55.300 -0.053 0.000 0.927 430 M CB 2.017 34.597 32.600 -0.033 0.000 1.571 430 M HN 0.410 nan 8.290 nan 0.000 0.427 431 R N 1.852 122.327 120.500 -0.043 0.000 2.494 431 R HA 0.659 4.999 4.340 0.000 0.000 0.305 431 R C -0.772 175.555 176.300 0.045 0.000 0.959 431 R CA -0.479 55.616 56.100 -0.007 0.000 0.864 431 R CB 2.048 32.334 30.300 -0.023 0.000 1.159 431 R HN 0.842 nan 8.270 nan 0.000 0.446 432 S N -0.105 115.642 115.700 0.078 0.000 2.566 432 S HA 0.693 5.163 4.470 0.000 0.000 0.298 432 S C -0.430 174.271 174.600 0.169 0.000 1.083 432 S CA -0.673 57.604 58.200 0.129 0.000 0.978 432 S CB 2.600 65.853 63.200 0.087 0.000 1.073 432 S HN 0.471 nan 8.310 nan 0.000 0.491 433 T N 0.467 115.168 114.554 0.245 0.000 2.923 433 T HA 0.738 5.088 4.350 0.000 0.000 0.311 433 T C -1.181 173.673 174.700 0.256 0.000 1.183 433 T CA -0.172 62.102 62.100 0.289 0.000 1.020 433 T CB 1.882 70.985 68.868 0.392 0.000 1.165 433 T HN 1.050 nan 8.240 nan 0.000 0.482 434 T N 1.948 116.556 114.554 0.088 0.000 2.749 434 T HA 0.465 4.815 4.350 0.000 0.000 0.310 434 T C -1.427 173.037 174.700 -0.394 0.000 1.496 434 T CA -0.706 61.187 62.100 -0.345 0.000 1.006 434 T CB 1.606 70.348 68.868 -0.210 0.000 1.457 434 T HN 0.755 nan 8.240 nan 0.000 0.497 435 K N 1.733 121.687 120.400 -0.743 0.000 2.355 435 K HA 0.359 4.679 4.320 0.000 0.000 0.270 435 K C 0.385 176.918 176.600 -0.112 0.000 1.003 435 K CA -0.162 55.918 56.287 -0.345 0.000 0.957 435 K CB 0.429 32.654 32.500 -0.460 0.000 0.939 435 K HN 0.755 nan 8.250 nan 0.000 0.482 436 T N -0.005 114.561 114.554 0.020 0.000 2.919 436 T HA 0.068 4.418 4.350 0.000 0.000 0.302 436 T C 0.776 175.488 174.700 0.020 0.000 1.031 436 T CA -0.334 61.791 62.100 0.042 0.000 1.127 436 T CB 1.083 70.006 68.868 0.092 0.000 0.952 436 T HN 0.546 nan 8.240 nan 0.000 0.540 437 S N 0.745 116.455 115.700 0.018 0.000 2.650 437 S HA 0.435 4.905 4.470 0.000 0.000 0.240 437 S C 1.015 175.634 174.600 0.031 0.000 1.007 437 S CA -0.434 57.775 58.200 0.015 0.000 0.984 437 S CB 0.064 63.262 63.200 -0.003 0.000 0.910 437 S HN 1.078 nan 8.310 nan 0.000 0.509 438 G N 2.054 110.883 108.800 0.048 0.000 2.543 438 G HA2 0.598 4.558 3.960 0.000 0.000 0.267 438 G HA3 0.598 4.558 3.960 0.000 0.000 0.267 438 G C -2.803 172.138 174.900 0.068 0.000 1.406 438 G CA -1.731 43.403 45.100 0.056 0.000 1.048 438 G HN 0.280 nan 8.290 nan 0.000 0.548 439 P HA 0.308 nan 4.420 nan 0.000 0.268 439 P C -0.474 176.892 177.300 0.110 0.000 1.204 439 P CA 0.226 63.373 63.100 0.077 0.000 0.768 439 P CB 0.638 32.378 31.700 0.067 0.000 0.842 440 R N 1.457 122.022 120.500 0.109 0.000 2.854 440 R HA 0.901 5.242 4.340 0.000 0.000 0.271 440 R C -1.124 175.261 176.300 0.142 0.000 0.994 440 R CA -0.950 55.242 56.100 0.154 0.000 0.945 440 R CB 2.295 32.678 30.300 0.138 0.000 1.194 440 R HN 0.496 nan 8.270 nan 0.000 0.476 441 A N 0.956 123.889 122.820 0.188 0.000 2.512 441 A HA 0.639 4.959 4.320 0.000 0.000 0.294 441 A C -1.088 176.557 177.584 0.102 0.000 1.054 441 A CA -0.640 51.469 52.037 0.121 0.000 0.756 441 A CB 1.380 20.430 19.000 0.082 0.000 1.293 441 A HN 0.780 nan 8.150 nan 0.000 0.395 442 A N 3.833 126.691 122.820 0.062 0.000 2.445 442 A HA 0.677 4.998 4.320 0.000 0.000 0.242 442 A C -2.191 175.369 177.584 -0.041 0.000 1.075 442 A CA -0.961 51.080 52.037 0.006 0.000 0.777 442 A CB -0.424 18.581 19.000 0.008 0.000 1.013 442 A HN 0.571 nan 8.150 nan 0.000 0.493 443 P HA 0.225 nan 4.420 nan 0.000 0.275 443 P C -0.781 176.473 177.300 -0.077 0.000 1.228 443 P CA -0.122 62.952 63.100 -0.043 0.000 0.786 443 P CB 0.680 32.261 31.700 -0.199 0.000 0.927 444 E N 0.799 120.967 120.200 -0.054 0.000 2.249 444 E HA 0.399 4.749 4.350 0.000 0.000 0.280 444 E C -0.616 175.755 176.600 -0.382 0.000 1.016 444 E CA -0.878 55.388 56.400 -0.224 0.000 0.830 444 E CB 1.153 30.800 29.700 -0.087 0.000 1.081 444 E HN 0.167 nan 8.360 nan 0.000 0.395 445 V N 3.872 123.408 119.914 -0.630 0.000 2.540 445 V HA 0.362 4.482 4.120 0.000 0.000 0.302 445 V C -1.249 174.370 176.094 -0.791 0.000 1.035 445 V CA -0.843 61.141 62.300 -0.526 0.000 0.873 445 V CB 0.651 32.274 31.823 -0.334 0.000 0.992 445 V HN 0.582 nan 8.190 nan 0.000 0.428 446 Y N 2.344 122.558 120.300 -0.142 0.000 2.386 446 Y HA 0.781 5.331 4.550 0.000 0.000 0.334 446 Y C 0.177 175.828 175.900 -0.415 0.000 1.002 446 Y CA -0.728 57.196 58.100 -0.294 0.000 1.068 446 Y CB 2.196 40.520 38.460 -0.225 0.000 1.203 446 Y HN 0.716 nan 8.280 nan 0.000 0.443 447 A N 3.924 126.508 122.820 -0.394 0.000 2.331 447 A HA 0.907 5.228 4.320 0.000 0.000 0.320 447 A C -1.532 175.793 177.584 -0.431 0.000 1.138 447 A CA -0.557 51.342 52.037 -0.229 0.000 0.790 447 A CB 0.541 19.512 19.000 -0.050 0.000 1.206 447 A HN 0.645 nan 8.150 nan 0.000 0.470 448 F N 0.621 120.692 119.950 0.202 0.000 2.603 448 F HA 0.738 5.266 4.527 0.000 0.000 0.317 448 F C 0.462 176.318 175.800 0.094 0.000 1.066 448 F CA -0.558 57.522 58.000 0.134 0.000 0.941 448 F CB 2.586 41.660 39.000 0.123 0.000 1.291 448 F HN 0.712 nan 8.300 nan 0.000 0.472 449 A N 0.842 123.802 122.820 0.233 0.000 2.356 449 A HA 0.655 4.975 4.320 0.000 0.000 0.310 449 A C -0.340 177.268 177.584 0.039 0.000 1.075 449 A CA -0.740 51.338 52.037 0.068 0.000 0.746 449 A CB 0.785 19.777 19.000 -0.014 0.000 1.221 449 A HN 0.779 nan 8.150 nan 0.000 0.443 450 T N 1.436 115.983 114.554 -0.011 0.000 2.900 450 T HA 0.524 4.875 4.350 0.000 0.000 0.307 450 T C -1.918 172.766 174.700 -0.026 0.000 1.065 450 T CA -0.933 61.160 62.100 -0.011 0.000 1.105 450 T CB 0.306 69.160 68.868 -0.023 0.000 0.979 450 T HN 0.475 nan 8.240 nan 0.000 0.544 451 P HA 0.245 nan 4.420 nan 0.000 0.277 451 P C -0.202 177.127 177.300 0.048 0.000 1.271 451 P CA -0.672 62.434 63.100 0.010 0.000 0.795 451 P CB 0.451 32.169 31.700 0.030 0.000 1.101 452 E N 0.140 120.362 120.200 0.036 0.000 2.414 452 E HA -0.011 4.339 4.350 0.000 0.000 0.263 452 E C -0.948 175.749 176.600 0.161 0.000 1.000 452 E CA -0.279 56.170 56.400 0.082 0.000 0.914 452 E CB 0.428 30.156 29.700 0.046 0.000 0.948 452 E HN 0.379 nan 8.360 nan 0.000 0.444 453 W N 5.975 127.269 121.300 -0.011 0.000 2.469 453 W HA 0.317 4.977 4.660 0.000 0.000 0.320 453 W C -2.392 174.127 176.519 0.001 0.000 1.086 453 W CA -2.604 54.735 57.345 -0.009 0.000 1.211 453 W CB 1.258 30.710 29.460 -0.012 0.000 1.298 453 W HN 0.447 nan 8.180 nan 0.000 0.525 454 P HA 0.045 nan 4.420 nan 0.000 0.260 454 P C 0.533 177.848 177.300 0.024 0.000 1.172 454 P CA 2.067 65.051 63.100 -0.194 0.000 0.760 454 P CB 0.253 31.740 31.700 -0.356 0.000 0.773 455 G N 2.534 111.367 108.800 0.055 0.000 2.217 455 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 455 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 455 G C 0.261 175.233 174.900 0.120 0.000 0.990 455 G CA 0.260 45.415 45.100 0.092 0.000 0.627 455 G HN 0.772 nan 8.290 nan 0.000 0.522 456 S N 0.077 115.873 115.700 0.160 0.000 2.204 456 S HA 0.507 4.977 4.470 0.000 0.000 0.178 456 S C 1.088 175.782 174.600 0.156 0.000 1.493 456 S CA 0.299 58.589 58.200 0.149 0.000 1.266 456 S CB 0.662 63.956 63.200 0.158 0.000 1.232 456 S HN 0.846 nan 8.310 nan 0.000 0.406 457 R N 0.172 120.753 120.500 0.136 0.000 2.235 457 R HA 0.126 4.467 4.340 0.000 0.000 0.213 457 R C -0.216 176.231 176.300 0.244 0.000 1.059 457 R CA 0.813 57.012 56.100 0.164 0.000 0.997 457 R CB -0.408 29.966 30.300 0.123 0.000 0.884 457 R HN 0.251 nan 8.270 nan 0.000 0.462 458 D N 0.788 121.298 120.400 0.182 0.000 2.342 458 D HA 0.139 4.780 4.640 0.000 0.000 0.221 458 D C -0.455 175.954 176.300 0.182 0.000 1.101 458 D CA 0.418 54.503 54.000 0.141 0.000 0.837 458 D CB 0.461 41.276 40.800 0.024 0.000 0.938 458 D HN 0.257 nan 8.370 nan 0.000 0.508 459 K N 0.495 121.063 120.400 0.280 0.000 2.464 459 K HA 0.524 4.844 4.320 0.000 0.000 0.253 459 K C -0.264 176.476 176.600 0.234 0.000 0.933 459 K CA -0.870 55.561 56.287 0.241 0.000 0.801 459 K CB 2.770 35.331 32.500 0.102 0.000 1.271 459 K HN -0.300 nan 8.250 nan 0.000 0.430 460 R N 0.643 121.249 120.500 0.178 0.000 2.808 460 R HA 0.495 4.835 4.340 0.000 0.000 0.272 460 R C -0.943 175.306 176.300 -0.084 0.000 0.995 460 R CA -0.827 55.261 56.100 -0.020 0.000 0.917 460 R CB 2.217 32.390 30.300 -0.212 0.000 1.217 460 R HN 0.622 nan 8.270 nan 0.000 0.471 461 T N 2.290 116.775 114.554 -0.115 0.000 2.779 461 T HA 0.509 4.859 4.350 0.000 0.000 0.280 461 T C 0.164 174.772 174.700 -0.152 0.000 0.987 461 T CA -0.623 61.389 62.100 -0.146 0.000 0.966 461 T CB 1.040 69.839 68.868 -0.116 0.000 0.933 461 T HN 0.179 nan 8.240 nan 0.000 0.442 462 L N 2.697 123.770 121.223 -0.250 0.000 2.289 462 L HA 0.755 5.095 4.340 0.000 0.000 0.285 462 L C 0.264 177.114 176.870 -0.034 0.000 1.049 462 L CA -0.936 53.783 54.840 -0.201 0.000 0.804 462 L CB 1.117 42.866 42.059 -0.517 0.000 1.195 462 L HN 0.691 nan 8.230 nan 0.000 0.428 463 A N 2.785 125.753 122.820 0.247 0.000 2.343 463 A HA 0.588 4.908 4.320 0.000 0.000 0.316 463 A C -1.071 176.872 177.584 0.598 0.000 1.104 463 A CA -0.440 51.842 52.037 0.409 0.000 0.768 463 A CB 1.654 20.855 19.000 0.335 0.000 1.213 463 A HN 0.778 nan 8.150 nan 0.000 0.456 464 c N 3.947 122.914 118.600 0.613 0.000 2.369 464 c HA 0.711 5.282 4.570 0.000 0.000 0.322 464 c C -0.885 173.433 174.090 0.380 0.000 1.258 464 c CA -0.629 55.936 56.329 0.393 0.000 1.487 464 c CB 0.185 42.764 42.510 0.115 0.000 2.165 464 c HN 0.954 nan 8.230 nan 0.000 0.483 465 L N 7.984 129.404 121.223 0.329 0.000 2.272 465 L HA 0.718 5.058 4.340 0.000 0.000 0.289 465 L C -0.676 176.251 176.870 0.095 0.000 1.032 465 L CA 0.087 54.995 54.840 0.112 0.000 0.810 465 L CB 0.694 42.877 42.059 0.206 0.000 1.205 465 L HN 0.633 nan 8.230 nan 0.000 0.422 466 I N 5.963 126.559 120.570 0.044 0.000 2.418 466 I HA 0.498 4.668 4.170 0.000 0.000 0.287 466 I C -0.592 175.725 176.117 0.333 0.000 1.008 466 I CA -0.428 60.933 61.300 0.102 0.000 1.104 466 I CB 1.590 39.590 38.000 0.000 0.000 1.264 466 I HN 0.732 nan 8.210 nan 0.000 0.438 467 Q N 4.638 124.634 119.800 0.327 0.000 2.482 467 Q HA 0.499 4.840 4.340 0.000 0.000 0.286 467 Q C -0.675 175.431 176.000 0.177 0.000 1.007 467 Q CA -0.923 55.038 55.803 0.263 0.000 0.801 467 Q CB 1.784 30.616 28.738 0.156 0.000 1.455 467 Q HN 0.509 nan 8.270 nan 0.000 0.398 468 N N -0.521 118.181 118.700 0.002 0.000 2.776 468 N HA -0.161 4.579 4.740 0.000 0.000 0.249 468 N C -1.252 174.255 175.510 -0.005 0.000 1.111 468 N CA 1.430 54.462 53.050 -0.031 0.000 0.711 468 N CB -1.791 36.711 38.487 0.024 0.000 1.065 468 N HN 0.637 nan 8.380 nan 0.000 0.556 469 F N -0.048 119.898 119.950 -0.007 0.000 2.425 469 F HA 0.810 5.338 4.527 0.001 0.000 0.331 469 F C 0.564 176.431 175.800 0.112 0.000 1.085 469 F CA -1.294 56.633 58.000 -0.122 0.000 1.028 469 F CB 1.186 39.902 39.000 -0.473 0.000 1.177 469 F HN 0.027 nan 8.300 nan 0.000 0.487 470 M N 1.029 120.825 119.600 0.327 0.000 2.414 470 M HA 0.611 5.091 4.480 0.000 0.000 0.287 470 M C -3.242 173.363 176.300 0.507 0.000 1.181 470 M CA -1.992 53.582 55.300 0.456 0.000 0.933 470 M CB 2.275 35.059 32.600 0.307 0.000 1.732 470 M HN 0.253 nan 8.290 nan 0.000 0.486 471 P HA 0.020 nan 4.420 nan 0.000 0.278 471 P C 0.228 177.793 177.300 0.441 0.000 1.270 471 P CA -0.005 63.314 63.100 0.364 0.000 0.800 471 P CB 0.249 32.075 31.700 0.211 0.000 1.142 472 E N -0.539 119.677 120.200 0.025 0.000 2.347 472 E HA -0.097 4.253 4.350 0.000 0.000 0.196 472 E C -0.547 176.132 176.600 0.130 0.000 1.008 472 E CA 0.793 57.051 56.400 -0.237 0.000 0.852 472 E CB -0.917 28.157 29.700 -1.043 0.000 0.783 472 E HN 0.332 nan 8.360 nan 0.000 0.505 473 D N 1.677 122.140 120.400 0.106 0.000 2.434 473 D HA 0.323 4.964 4.640 0.000 0.000 0.252 473 D C -0.253 176.094 176.300 0.078 0.000 1.185 473 D CA 0.450 54.485 54.000 0.058 0.000 0.886 473 D CB 0.748 41.564 40.800 0.026 0.000 1.148 473 D HN 0.216 nan 8.370 nan 0.000 0.483 474 I N 0.614 121.193 120.570 0.016 0.000 2.842 474 I HA 0.256 4.426 4.170 0.000 0.000 0.297 474 I C -1.276 174.817 176.117 -0.039 0.000 1.380 474 I CA -0.326 60.938 61.300 -0.060 0.000 1.018 474 I CB 1.640 39.430 38.000 -0.350 0.000 1.311 474 I HN 0.161 nan 8.210 nan 0.000 0.439 475 S N 4.639 120.323 115.700 -0.028 0.000 2.513 475 S HA 0.729 5.199 4.470 0.000 0.000 0.299 475 S C -1.174 173.383 174.600 -0.073 0.000 1.087 475 S CA -0.587 57.606 58.200 -0.011 0.000 1.012 475 S CB 2.162 65.408 63.200 0.076 0.000 1.044 475 S HN 0.344 nan 8.310 nan 0.000 0.485 476 V N 3.223 123.082 119.914 -0.091 0.000 2.487 476 V HA 0.508 4.628 4.120 0.000 0.000 0.298 476 V C -0.830 175.102 176.094 -0.270 0.000 1.028 476 V CA -0.713 61.464 62.300 -0.205 0.000 0.860 476 V CB 1.635 33.335 31.823 -0.205 0.000 0.991 476 V HN 0.805 nan 8.190 nan 0.000 0.427 477 Q N 2.751 122.358 119.800 -0.323 0.000 2.387 477 Q HA 0.604 4.944 4.340 0.000 0.000 0.273 477 Q C -1.533 174.255 176.000 -0.353 0.000 1.089 477 Q CA -0.249 55.404 55.803 -0.249 0.000 0.824 477 Q CB 2.473 31.129 28.738 -0.137 0.000 1.367 477 Q HN 0.689 nan 8.270 nan 0.000 0.443 478 W N 2.103 123.327 121.300 -0.127 0.000 2.529 478 W HA 0.645 5.306 4.660 0.001 0.000 0.321 478 W C -1.034 175.527 176.519 0.070 0.000 1.047 478 W CA -0.433 56.903 57.345 -0.015 0.000 1.216 478 W CB 0.921 30.388 29.460 0.011 0.000 1.357 478 W HN 0.378 nan 8.180 nan 0.000 0.489 479 L N 3.503 124.913 121.223 0.312 0.000 2.346 479 L HA 0.555 4.895 4.340 0.000 0.000 0.274 479 L C -0.267 176.807 176.870 0.339 0.000 1.007 479 L CA -1.006 53.983 54.840 0.249 0.000 0.818 479 L CB 1.876 44.012 42.059 0.127 0.000 1.284 479 L HN 0.439 nan 8.230 nan 0.000 0.424 480 H N 3.873 123.022 119.070 0.132 0.000 2.856 480 H HA 0.222 4.778 4.556 0.000 0.000 0.355 480 H C -0.608 174.716 175.328 -0.007 0.000 1.079 480 H CA -0.547 55.515 56.048 0.023 0.000 1.240 480 H CB 1.556 31.359 29.762 0.069 0.000 1.701 480 H HN 0.776 nan 8.280 nan 0.000 0.527 481 N N 3.651 122.120 118.700 -0.385 0.000 2.735 481 N HA -0.203 4.538 4.740 0.000 0.000 0.248 481 N C -0.299 175.151 175.510 -0.101 0.000 1.083 481 N CA 1.500 54.388 53.050 -0.270 0.000 0.703 481 N CB -1.072 37.242 38.487 -0.289 0.000 1.005 481 N HN 0.860 nan 8.380 nan 0.000 0.550 482 E N -3.087 117.083 120.200 -0.049 0.000 2.791 482 E HA -0.180 4.170 4.350 0.000 0.000 0.271 482 E C -0.818 175.793 176.600 0.018 0.000 1.044 482 E CA 1.085 57.480 56.400 -0.008 0.000 0.814 482 E CB -1.176 28.513 29.700 -0.019 0.000 1.400 482 E HN 0.383 nan 8.360 nan 0.000 0.423 483 V N 0.859 120.796 119.914 0.039 0.000 2.577 483 V HA 0.198 4.318 4.120 0.000 0.000 0.303 483 V C 0.062 176.220 176.094 0.108 0.000 1.042 483 V CA -0.703 61.634 62.300 0.062 0.000 0.872 483 V CB 1.948 33.800 31.823 0.048 0.000 0.998 483 V HN 0.240 nan 8.190 nan 0.000 0.423 484 Q N 4.375 124.238 119.800 0.105 0.000 2.271 484 Q HA 0.313 4.653 4.340 0.000 0.000 0.273 484 Q C -0.677 175.404 176.000 0.135 0.000 1.051 484 Q CA -0.078 55.798 55.803 0.121 0.000 0.901 484 Q CB 0.614 29.411 28.738 0.098 0.000 1.174 484 Q HN 0.629 nan 8.270 nan 0.000 0.385 485 L N 5.868 127.202 121.223 0.184 0.000 2.464 485 L HA 0.304 4.644 4.340 0.000 0.000 0.264 485 L C -1.851 175.105 176.870 0.143 0.000 1.199 485 L CA -2.103 52.843 54.840 0.176 0.000 0.818 485 L CB 0.093 42.286 42.059 0.223 0.000 1.102 485 L HN 0.611 nan 8.230 nan 0.000 0.473 486 P HA 0.005 nan 4.420 nan 0.000 0.266 486 P C -0.257 177.076 177.300 0.055 0.000 1.195 486 P CA -0.116 63.020 63.100 0.059 0.000 0.768 486 P CB 0.474 32.194 31.700 0.033 0.000 0.838 487 D N 2.393 122.796 120.400 0.005 0.000 2.133 487 D HA -0.193 4.448 4.640 0.000 0.000 0.195 487 D C 1.831 177.981 176.300 -0.249 0.000 0.997 487 D CA 1.974 55.920 54.000 -0.089 0.000 0.840 487 D CB -0.684 40.057 40.800 -0.098 0.000 0.947 487 D HN 0.406 nan 8.370 nan 0.000 0.452 488 A N 0.544 123.281 122.820 -0.137 0.000 2.172 488 A HA -0.127 4.193 4.320 0.000 0.000 0.216 488 A C 2.049 179.559 177.584 -0.123 0.000 1.154 488 A CA 0.706 52.663 52.037 -0.133 0.000 0.701 488 A CB -0.229 18.728 19.000 -0.073 0.000 0.789 488 A HN 0.002 nan 8.150 nan 0.000 0.465 489 R N 0.108 120.556 120.500 -0.087 0.000 2.120 489 R HA -0.065 4.276 4.340 0.000 0.000 0.234 489 R C 0.655 176.923 176.300 -0.054 0.000 1.123 489 R CA 1.310 57.381 56.100 -0.048 0.000 0.975 489 R CB -0.381 29.932 30.300 0.022 0.000 0.866 489 R HN 0.938 nan 8.270 nan 0.000 0.446 490 H N -2.850 116.203 119.070 -0.027 0.000 2.797 490 H HA 0.486 5.042 4.556 0.000 0.000 0.362 490 H C -1.213 174.137 175.328 0.037 0.000 1.183 490 H CA -0.621 55.412 56.048 -0.025 0.000 1.197 490 H CB 1.921 31.728 29.762 0.075 0.000 1.835 490 H HN -0.194 nan 8.280 nan 0.000 0.567 491 S N 0.633 116.445 115.700 0.186 0.000 2.594 491 S HA 0.378 4.848 4.470 0.000 0.000 0.296 491 S C -1.176 173.599 174.600 0.292 0.000 1.124 491 S CA -0.515 57.768 58.200 0.138 0.000 1.011 491 S CB 1.056 64.293 63.200 0.062 0.000 1.016 491 S HN 0.716 nan 8.310 nan 0.000 0.485 492 T N 3.666 118.386 114.554 0.277 0.000 2.824 492 T HA 0.509 4.860 4.350 0.000 0.000 0.280 492 T C 0.474 175.284 174.700 0.183 0.000 0.995 492 T CA -0.626 61.632 62.100 0.265 0.000 1.009 492 T CB 1.344 70.360 68.868 0.247 0.000 0.955 492 T HN 0.796 nan 8.240 nan 0.000 0.452 493 T N 1.664 116.345 114.554 0.211 0.000 2.813 493 T HA 0.245 4.595 4.350 0.000 0.000 0.297 493 T C 0.197 174.962 174.700 0.108 0.000 1.036 493 T CA -0.862 61.338 62.100 0.167 0.000 1.044 493 T CB 0.238 69.251 68.868 0.241 0.000 0.993 493 T HN 0.555 nan 8.240 nan 0.000 0.535 494 Q N 1.431 121.267 119.800 0.060 0.000 2.352 494 Q HA 0.252 4.592 4.340 0.000 0.000 0.260 494 Q C -2.366 173.617 176.000 -0.028 0.000 0.976 494 Q CA -1.743 54.071 55.803 0.018 0.000 0.881 494 Q CB -0.100 28.641 28.738 0.006 0.000 1.235 494 Q HN 0.476 nan 8.270 nan 0.000 0.419 495 P HA 0.018 nan 4.420 nan 0.000 0.265 495 P C -0.821 176.453 177.300 -0.042 0.000 1.222 495 P CA 0.559 63.635 63.100 -0.040 0.000 0.767 495 P CB 0.513 32.157 31.700 -0.093 0.000 0.801 496 R N 2.630 122.964 120.500 -0.278 0.000 2.778 496 R HA 0.405 4.745 4.340 0.000 0.000 0.277 496 R C 0.041 176.234 176.300 -0.178 0.000 0.977 496 R CA -1.050 54.882 56.100 -0.280 0.000 0.950 496 R CB 1.735 31.659 30.300 -0.627 0.000 1.165 496 R HN 0.323 nan 8.270 nan 0.000 0.474 497 K N 1.280 121.632 120.400 -0.080 0.000 2.322 497 K HA 0.061 4.382 4.320 0.000 0.000 0.283 497 K C 0.427 177.044 176.600 0.029 0.000 1.042 497 K CA -0.045 56.102 56.287 -0.233 0.000 0.958 497 K CB 0.915 33.272 32.500 -0.238 0.000 0.984 497 K HN 0.604 nan 8.250 nan 0.000 0.473 498 T N 0.250 114.806 114.554 0.004 0.000 2.754 498 T HA 0.178 4.529 4.350 0.000 0.000 0.286 498 T C 0.121 174.808 174.700 -0.022 0.000 0.997 498 T CA -0.862 61.286 62.100 0.080 0.000 0.982 498 T CB 0.597 69.469 68.868 0.007 0.000 1.027 498 T HN 0.196 nan 8.240 nan 0.000 0.529 499 K N 1.285 121.672 120.400 -0.022 0.000 2.297 499 K HA 0.511 4.831 4.320 0.000 0.000 0.286 499 K C 1.127 177.697 176.600 -0.050 0.000 1.053 499 K CA 0.429 56.695 56.287 -0.036 0.000 0.940 499 K CB 0.373 32.856 32.500 -0.029 0.000 1.019 499 K HN 1.105 nan 8.250 nan 0.000 0.475 500 G N 2.257 111.024 108.800 -0.055 0.000 3.185 500 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 500 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 500 G C -0.561 174.292 174.900 -0.078 0.000 1.754 500 G CA 0.038 45.105 45.100 -0.054 0.000 1.225 500 G HN 0.917 nan 8.290 nan 0.000 0.539 501 S N -0.310 115.334 115.700 -0.093 0.000 2.618 501 S HA 0.916 5.386 4.470 0.000 0.000 0.277 501 S C 0.608 175.095 174.600 -0.187 0.000 1.138 501 S CA 0.716 58.839 58.200 -0.130 0.000 0.844 501 S CB 1.668 64.824 63.200 -0.073 0.000 1.127 501 S HN 2.924 nan 8.310 nan 0.000 0.474 502 G N 0.192 108.823 108.800 -0.281 0.000 2.681 502 G HA2 0.080 4.040 3.960 0.000 0.000 0.220 502 G HA3 0.080 4.040 3.960 0.000 0.000 0.220 502 G C -1.072 173.439 174.900 -0.649 0.000 1.353 502 G CA -0.242 44.657 45.100 -0.336 0.000 0.872 502 G HN 1.044 nan 8.290 nan 0.000 0.557 503 F N -0.548 119.054 119.950 -0.579 0.000 2.640 503 F HA 0.847 5.374 4.527 0.001 0.000 0.324 503 F C 0.357 175.757 175.800 -0.667 0.000 1.077 503 F CA -0.308 57.310 58.000 -0.638 0.000 0.965 503 F CB 2.085 40.641 39.000 -0.740 0.000 1.351 503 F HN 0.742 nan 8.300 nan 0.000 0.487 504 F N 0.191 120.038 119.950 -0.171 0.000 2.599 504 F HA 0.894 5.421 4.527 0.000 0.000 0.311 504 F C -1.482 174.417 175.800 0.165 0.000 1.076 504 F CA -1.528 56.464 58.000 -0.014 0.000 0.937 504 F CB 1.161 40.109 39.000 -0.087 0.000 1.282 504 F HN 0.413 nan 8.300 nan 0.000 0.460 505 V N -0.456 119.654 119.914 0.327 0.000 3.040 505 V HA 0.694 4.815 4.120 0.000 0.000 0.312 505 V C -1.610 174.601 176.094 0.195 0.000 1.115 505 V CA -1.221 61.217 62.300 0.230 0.000 0.998 505 V CB 1.950 33.909 31.823 0.227 0.000 1.042 505 V HN 0.861 nan 8.190 nan 0.000 0.433 506 F N 1.103 121.240 119.950 0.312 0.000 2.495 506 F HA 0.738 5.265 4.527 0.001 0.000 0.327 506 F C 0.572 176.517 175.800 0.241 0.000 1.103 506 F CA -0.262 57.907 58.000 0.283 0.000 0.949 506 F CB 2.272 41.432 39.000 0.267 0.000 1.142 506 F HN 0.679 nan 8.300 nan 0.000 0.457 507 S N 3.476 119.457 115.700 0.467 0.000 2.454 507 S HA 0.575 5.045 4.470 0.000 0.000 0.306 507 S C -0.765 174.135 174.600 0.501 0.000 1.100 507 S CA -0.650 57.828 58.200 0.463 0.000 1.087 507 S CB 0.823 64.272 63.200 0.416 0.000 1.019 507 S HN 0.712 nan 8.310 nan 0.000 0.480 508 R N 3.594 124.299 120.500 0.343 0.000 2.437 508 R HA 0.643 4.984 4.340 0.000 0.000 0.310 508 R C -1.868 174.396 176.300 -0.059 0.000 0.955 508 R CA -0.710 55.470 56.100 0.132 0.000 0.851 508 R CB 1.083 31.426 30.300 0.072 0.000 1.161 508 R HN 0.534 nan 8.270 nan 0.000 0.446 509 L N 3.703 124.715 121.223 -0.352 0.000 2.406 509 L HA 0.377 4.717 4.340 0.000 0.000 0.270 509 L C -0.960 175.648 176.870 -0.436 0.000 0.982 509 L CA -0.185 54.305 54.840 -0.584 0.000 0.843 509 L CB 1.858 43.074 42.059 -1.405 0.000 1.225 509 L HN 0.639 nan 8.230 nan 0.000 0.412 510 E N 3.835 123.871 120.200 -0.274 0.000 2.316 510 E HA 0.485 4.836 4.350 0.000 0.000 0.275 510 E C -0.658 175.811 176.600 -0.219 0.000 1.029 510 E CA -0.234 56.042 56.400 -0.205 0.000 0.871 510 E CB 1.443 31.067 29.700 -0.126 0.000 1.022 510 E HN 0.505 nan 8.360 nan 0.000 0.418 511 V N -0.166 119.637 119.914 -0.184 0.000 2.962 511 V HA 0.667 4.787 4.120 0.000 0.000 0.313 511 V C -0.035 176.085 176.094 0.042 0.000 1.099 511 V CA -0.966 61.251 62.300 -0.139 0.000 0.971 511 V CB 1.766 33.367 31.823 -0.371 0.000 1.028 511 V HN 0.752 nan 8.190 nan 0.000 0.430 512 T N -0.213 114.350 114.554 0.015 0.000 2.952 512 T HA 0.495 4.845 4.350 0.000 0.000 0.286 512 T C 0.840 175.298 174.700 -0.403 0.000 1.024 512 T CA -0.168 61.887 62.100 -0.075 0.000 1.029 512 T CB 1.945 70.752 68.868 -0.102 0.000 1.094 512 T HN 0.900 nan 8.240 nan 0.000 0.515 513 R N 0.446 120.470 120.500 -0.792 0.000 2.091 513 R HA -0.074 4.266 4.340 0.000 0.000 0.238 513 R C 2.512 178.234 176.300 -0.963 0.000 1.136 513 R CA 1.602 56.748 56.100 -1.589 0.000 0.959 513 R CB -1.028 28.760 30.300 -0.854 0.000 0.856 513 R HN 0.837 nan 8.270 nan 0.000 0.437 514 A N 0.941 123.485 122.820 -0.460 0.000 1.917 514 A HA -0.238 4.082 4.320 0.000 0.000 0.219 514 A C 1.907 179.397 177.584 -0.157 0.000 1.182 514 A CA 1.875 53.763 52.037 -0.247 0.000 0.633 514 A CB -0.474 18.447 19.000 -0.132 0.000 0.819 514 A HN 0.542 nan 8.150 nan 0.000 0.448 515 E N -1.322 118.819 120.200 -0.099 0.000 2.047 515 E HA -0.197 4.154 4.350 0.000 0.000 0.191 515 E C 1.867 178.625 176.600 0.263 0.000 0.987 515 E CA 1.477 57.952 56.400 0.125 0.000 0.799 515 E CB -0.327 29.469 29.700 0.161 0.000 0.752 515 E HN 1.035 nan 8.360 nan 0.000 0.449 516 W N 1.642 123.109 121.300 0.278 0.000 2.584 516 W HA 0.081 4.741 4.660 0.001 0.000 0.264 516 W C 1.293 177.909 176.519 0.163 0.000 1.264 516 W CA 0.365 57.885 57.345 0.292 0.000 1.306 516 W CB -0.187 29.481 29.460 0.346 0.000 1.110 516 W HN -0.084 nan 8.180 nan 0.000 0.606 517 E N 0.438 120.593 120.200 -0.075 0.000 2.158 517 E HA -0.216 4.134 4.350 0.000 0.000 0.191 517 E C 2.231 178.860 176.600 0.049 0.000 0.982 517 E CA 1.034 57.437 56.400 0.005 0.000 0.823 517 E CB -0.283 29.324 29.700 -0.155 0.000 0.766 517 E HN 0.344 nan 8.360 nan 0.000 0.468 518 Q N 1.486 121.312 119.800 0.044 0.000 2.016 518 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 518 Q C 0.480 176.507 176.000 0.045 0.000 0.978 518 Q CA 1.237 57.065 55.803 0.043 0.000 0.833 518 Q CB 0.297 29.067 28.738 0.054 0.000 0.895 518 Q HN -0.067 nan 8.270 nan 0.000 0.427 519 K N 0.874 121.335 120.400 0.101 0.000 2.656 519 K HA 0.086 4.406 4.320 0.000 0.000 0.253 519 K C -1.843 174.828 176.600 0.118 0.000 1.002 519 K CA -0.246 56.068 56.287 0.045 0.000 0.880 519 K CB 1.187 33.586 32.500 -0.168 0.000 1.232 519 K HN -0.179 nan 8.250 nan 0.000 0.456 520 D N 3.990 124.472 120.400 0.138 0.000 2.713 520 D HA 0.097 4.737 4.640 0.000 0.000 0.229 520 D C -1.197 175.164 176.300 0.101 0.000 1.136 520 D CA 0.398 54.523 54.000 0.209 0.000 1.010 520 D CB 0.233 41.186 40.800 0.255 0.000 1.084 520 D HN 0.572 nan 8.370 nan 0.000 0.495 521 E N 2.035 122.185 120.200 -0.083 0.000 2.428 521 E HA 0.174 4.524 4.350 0.000 0.000 0.307 521 E C -1.523 175.003 176.600 -0.124 0.000 0.902 521 E CA -0.538 55.860 56.400 -0.004 0.000 0.799 521 E CB 0.425 30.125 29.700 0.001 0.000 1.351 521 E HN 0.004 nan 8.360 nan 0.000 0.392 522 F N 3.828 123.924 119.950 0.244 0.000 2.508 522 F HA 0.578 5.105 4.527 0.000 0.000 0.325 522 F C 0.118 176.080 175.800 0.271 0.000 1.090 522 F CA -0.777 57.403 58.000 0.300 0.000 0.945 522 F CB 1.450 40.615 39.000 0.275 0.000 1.156 522 F HN 0.287 nan 8.300 nan 0.000 0.463 523 I N 2.664 123.476 120.570 0.403 0.000 2.389 523 I HA 0.246 4.417 4.170 0.000 0.000 0.288 523 I C -0.838 175.220 176.117 -0.099 0.000 0.999 523 I CA -0.663 60.719 61.300 0.137 0.000 1.129 523 I CB 1.550 39.585 38.000 0.058 0.000 1.288 523 I HN 0.598 nan 8.210 nan 0.000 0.444 524 c N 7.808 126.126 118.600 -0.470 0.000 2.373 524 c HA 0.430 5.001 4.570 0.000 0.000 0.354 524 c C 0.399 174.173 174.090 -0.525 0.000 1.249 524 c CA -0.383 55.357 56.329 -0.981 0.000 1.784 524 c CB -0.316 41.456 42.510 -1.229 0.000 2.408 524 c HN 0.858 nan 8.230 nan 0.000 0.542 525 R N 4.811 125.038 120.500 -0.456 0.000 2.387 525 R HA 0.665 5.005 4.340 0.000 0.000 0.314 525 R C -0.524 175.614 176.300 -0.269 0.000 0.958 525 R CA -0.197 55.738 56.100 -0.276 0.000 0.846 525 R CB 1.204 31.406 30.300 -0.164 0.000 1.147 525 R HN 0.869 nan 8.270 nan 0.000 0.447 526 A N 4.156 126.843 122.820 -0.221 0.000 2.292 526 A HA 0.478 4.798 4.320 0.000 0.000 0.319 526 A C -0.780 176.740 177.584 -0.107 0.000 1.206 526 A CA -0.647 51.275 52.037 -0.192 0.000 0.835 526 A CB 1.388 20.244 19.000 -0.239 0.000 1.164 526 A HN 0.499 nan 8.150 nan 0.000 0.505 527 V N 4.681 124.565 119.914 -0.049 0.000 2.350 527 V HA 0.412 4.533 4.120 0.000 0.000 0.276 527 V C -0.068 176.065 176.094 0.065 0.000 1.028 527 V CA -0.255 62.066 62.300 0.034 0.000 0.860 527 V CB 0.724 32.634 31.823 0.144 0.000 0.990 527 V HN 0.941 nan 8.190 nan 0.000 0.453 528 H N 3.971 122.991 119.070 -0.082 0.000 2.954 528 H HA 0.230 4.787 4.556 0.000 0.000 0.361 528 H C 0.819 176.076 175.328 -0.118 0.000 1.122 528 H CA -0.239 55.767 56.048 -0.069 0.000 1.217 528 H CB 2.433 32.106 29.762 -0.149 0.000 1.776 528 H HN 0.855 nan 8.280 nan 0.000 0.533 529 E N 2.639 122.596 120.200 -0.404 0.000 2.209 529 E HA -0.122 4.228 4.350 0.000 0.000 0.196 529 E C 1.036 177.538 176.600 -0.163 0.000 0.993 529 E CA 1.286 57.519 56.400 -0.279 0.000 0.819 529 E CB 0.109 29.844 29.700 0.058 0.000 0.745 529 E HN 0.445 nan 8.360 nan 0.000 0.477 530 A N 1.219 124.075 122.820 0.059 0.000 2.178 530 A HA 0.441 4.762 4.320 0.000 0.000 0.211 530 A C 1.352 178.998 177.584 0.104 0.000 1.157 530 A CA 0.320 52.456 52.037 0.166 0.000 0.780 530 A CB -0.031 19.164 19.000 0.324 0.000 0.828 530 A HN 0.355 nan 8.150 nan 0.000 0.476 531 A N 0.901 123.770 122.820 0.081 0.000 2.425 531 A HA 0.520 4.840 4.320 0.000 0.000 0.249 531 A C 0.616 178.155 177.584 -0.074 0.000 1.084 531 A CA 0.441 52.471 52.037 -0.012 0.000 0.781 531 A CB -0.066 18.915 19.000 -0.031 0.000 1.019 531 A HN 0.992 nan 8.150 nan 0.000 0.490 532 S N 2.100 117.766 115.700 -0.056 0.000 2.536 532 S HA 0.732 5.202 4.470 0.000 0.000 0.298 532 S C -1.808 172.759 174.600 -0.055 0.000 1.083 532 S CA -0.868 57.297 58.200 -0.058 0.000 0.995 532 S CB 1.672 64.851 63.200 -0.036 0.000 1.058 532 S HN 0.597 nan 8.310 nan 0.000 0.488 533 P HA 0.305 nan 4.420 nan 0.000 0.251 533 P C 0.267 177.520 177.300 -0.079 0.000 1.223 533 P CA -0.040 63.027 63.100 -0.055 0.000 0.796 533 P CB 0.254 31.931 31.700 -0.038 0.000 1.068 534 S N -0.038 115.605 115.700 -0.095 0.000 2.754 534 S HA 0.133 4.604 4.470 0.000 0.000 0.247 534 S C -0.036 174.454 174.600 -0.183 0.000 1.031 534 S CA -0.291 57.844 58.200 -0.109 0.000 1.014 534 S CB 0.133 63.295 63.200 -0.064 0.000 0.918 534 S HN -0.021 nan 8.310 nan 0.000 0.519 535 Q N 1.252 120.897 119.800 -0.258 0.000 2.480 535 Q HA -0.161 4.180 4.340 0.000 0.000 0.265 535 Q C 0.114 175.996 176.000 -0.196 0.000 1.072 535 Q CA 1.392 56.972 55.803 -0.372 0.000 1.018 535 Q CB -2.462 25.700 28.738 -0.961 0.000 1.433 535 Q HN 0.711 nan 8.270 nan 0.000 0.513 536 T N -4.046 110.436 114.554 -0.120 0.000 2.909 536 T HA 0.819 5.169 4.350 0.000 0.000 0.299 536 T C -0.481 174.167 174.700 -0.088 0.000 1.073 536 T CA -0.706 61.345 62.100 -0.082 0.000 0.999 536 T CB 2.449 71.284 68.868 -0.056 0.000 1.098 536 T HN 0.090 nan 8.240 nan 0.000 0.477 537 V N 3.075 122.927 119.914 -0.104 0.000 2.623 537 V HA 0.685 4.805 4.120 0.000 0.000 0.304 537 V C -0.615 175.388 176.094 -0.151 0.000 1.054 537 V CA -0.851 61.375 62.300 -0.124 0.000 0.882 537 V CB 1.513 33.252 31.823 -0.139 0.000 1.002 537 V HN 1.171 nan 8.190 nan 0.000 0.424 538 Q N 3.481 123.194 119.800 -0.144 0.000 2.456 538 Q HA 0.914 5.254 4.340 0.000 0.000 0.283 538 Q C -1.271 174.636 176.000 -0.154 0.000 1.084 538 Q CA -1.260 54.445 55.803 -0.163 0.000 0.801 538 Q CB 3.277 31.938 28.738 -0.128 0.000 1.434 538 Q HN 0.552 nan 8.270 nan 0.000 0.419 539 R N 0.414 120.813 120.500 -0.169 0.000 2.533 539 R HA 0.693 5.033 4.340 0.000 0.000 0.288 539 R C -1.573 174.678 176.300 -0.082 0.000 1.039 539 R CA 0.033 56.053 56.100 -0.133 0.000 0.909 539 R CB 2.390 32.584 30.300 -0.177 0.000 1.195 539 R HN 0.869 nan 8.270 nan 0.000 0.438 540 A N 2.468 125.274 122.820 -0.025 0.000 2.304 540 A HA 0.684 5.005 4.320 0.000 0.000 0.271 540 A C -0.830 176.799 177.584 0.074 0.000 1.091 540 A CA -0.431 51.635 52.037 0.049 0.000 0.812 540 A CB 1.223 20.255 19.000 0.053 0.000 1.056 540 A HN 0.518 nan 8.150 nan 0.000 0.489 541 V N 0.590 120.605 119.914 0.169 0.000 3.049 541 V HA 0.719 4.840 4.120 0.000 0.000 0.309 541 V C -0.451 175.788 176.094 0.241 0.000 1.148 541 V CA -0.288 62.111 62.300 0.166 0.000 0.990 541 V CB 2.650 34.572 31.823 0.166 0.000 1.039 541 V HN 1.063 nan 8.190 nan 0.000 0.430 542 S N 2.589 118.390 115.700 0.168 0.000 2.568 542 S HA 0.526 4.997 4.470 0.000 0.000 0.293 542 S C 0.520 175.157 174.600 0.061 0.000 1.089 542 S CA -0.366 57.937 58.200 0.171 0.000 0.945 542 S CB 1.893 65.160 63.200 0.112 0.000 1.077 542 S HN 0.612 nan 8.310 nan 0.000 0.485 543 V N 1.961 121.862 119.914 -0.023 0.000 2.379 543 V HA -0.063 4.057 4.120 0.000 0.000 0.245 543 V C 0.775 176.727 176.094 -0.237 0.000 1.044 543 V CA 1.130 63.254 62.300 -0.292 0.000 1.036 543 V CB -1.098 30.214 31.823 -0.852 0.000 0.664 543 V HN 0.931 nan 8.190 nan 0.000 0.453 544 N N 0.000 118.618 118.700 -0.136 0.000 1.763 544 N HA 0.000 4.740 4.740 0.000 0.000 0.220 544 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 544 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667