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 3h9z_1_C DATA FIRST_RESID 336 DATA SEQUENCE VSAYLSRPSP FDLFIRKSPT ITcLVVDLAP SKGTVQLTWS RASGKPVQHS DATA SEQUENCE TRKEEKQRNG TLTVTSTLPV GTRDWIEGET YQcRVTHPHL PRALMRSTTK DATA SEQUENCE TSGPRAAPEV YAFATPEWPG SRDKRTLAcL IQNFMPEDIS VQWLHNEVQL DATA SEQUENCE PDARHSTTQP RKTKGSGFFV FSRLEVTRAE WEQKDEFIcR AVHEAASPSQ DATA SEQUENCE TVQRAVSVN 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 336 V HA 0.000 nan 4.120 nan 0.000 0.244 336 V C 0.000 176.035 176.094 -0.098 0.000 1.182 336 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 336 V CB 0.000 31.744 31.823 -0.132 0.000 1.184 337 S N 1.970 117.603 115.700 -0.111 0.000 2.632 337 S HA 1.025 5.495 4.470 -0.000 0.000 0.289 337 S C -0.503 173.895 174.600 -0.336 0.000 1.115 337 S CA -0.246 57.816 58.200 -0.231 0.000 0.889 337 S CB 2.530 65.576 63.200 -0.257 0.000 1.116 337 S HN 2.054 nan 8.310 nan 0.000 0.486 338 A N 0.709 123.220 122.820 -0.516 0.000 2.454 338 A HA 0.879 5.199 4.320 -0.000 0.000 0.302 338 A C -1.852 175.325 177.584 -0.679 0.000 1.079 338 A CA -0.827 50.943 52.037 -0.445 0.000 0.731 338 A CB 0.966 19.840 19.000 -0.209 0.000 1.299 338 A HN 0.837 nan 8.150 nan 0.000 0.413 339 Y N -0.472 119.831 120.300 0.006 0.000 2.588 339 Y HA 0.701 5.251 4.550 -0.000 0.000 0.343 339 Y C -0.794 175.129 175.900 0.037 0.000 1.065 339 Y CA -0.938 57.175 58.100 0.022 0.000 1.038 339 Y CB 2.409 40.883 38.460 0.023 0.000 1.297 339 Y HN 0.594 nan 8.280 nan 0.000 0.467 340 L N 2.618 123.976 121.223 0.225 0.000 2.491 340 L HA 0.610 4.949 4.340 -0.000 0.000 0.267 340 L C -0.561 176.412 176.870 0.172 0.000 0.971 340 L CA -0.450 54.505 54.840 0.190 0.000 0.857 340 L CB 1.449 43.616 42.059 0.180 0.000 1.226 340 L HN 0.679 nan 8.230 nan 0.000 0.408 341 S N 4.255 120.034 115.700 0.133 0.000 2.687 341 S HA 0.790 5.260 4.470 -0.000 0.000 0.283 341 S C 0.110 174.724 174.600 0.023 0.000 1.170 341 S CA -0.836 57.404 58.200 0.068 0.000 1.008 341 S CB 1.611 64.823 63.200 0.019 0.000 1.026 341 S HN 0.670 nan 8.310 nan 0.000 0.541 342 R N 0.351 120.838 120.500 -0.021 0.000 2.607 342 R HA 0.529 4.869 4.340 -0.000 0.000 0.261 342 R C -2.606 173.487 176.300 -0.345 0.000 1.051 342 R CA -2.078 53.926 56.100 -0.159 0.000 1.110 342 R CB 0.004 30.334 30.300 0.049 0.000 1.158 342 R HN 0.449 nan 8.270 nan 0.000 0.543 343 P HA -0.019 nan 4.420 nan 0.000 0.272 343 P C -0.644 176.436 177.300 -0.367 0.000 1.223 343 P CA -0.184 62.571 63.100 -0.576 0.000 0.784 343 P CB 0.700 31.867 31.700 -0.887 0.000 0.923 344 S N 2.211 117.761 115.700 -0.250 0.000 2.565 344 S HA 0.232 4.702 4.470 -0.000 0.000 0.276 344 S C -1.767 172.732 174.600 -0.169 0.000 1.326 344 S CA -0.859 57.260 58.200 -0.135 0.000 1.045 344 S CB 0.421 63.605 63.200 -0.026 0.000 0.918 344 S HN 0.219 nan 8.310 nan 0.000 0.505 345 P HA -0.127 nan 4.420 nan 0.000 0.216 345 P C 1.188 178.534 177.300 0.077 0.000 1.150 345 P CA 0.849 63.941 63.100 -0.013 0.000 0.843 345 P CB -0.096 31.714 31.700 0.184 0.000 0.787 346 F N 1.535 121.461 119.950 -0.040 0.000 2.043 346 F HA -0.232 4.295 4.527 0.000 0.000 0.297 346 F C 1.667 177.421 175.800 -0.078 0.000 1.121 346 F CA 1.845 59.830 58.000 -0.027 0.000 1.199 346 F CB -1.148 37.835 39.000 -0.029 0.000 0.968 346 F HN -0.146 nan 8.300 nan 0.000 0.478 347 D N 0.221 120.462 120.400 -0.265 0.000 2.158 347 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 347 D C 2.215 178.272 176.300 -0.405 0.000 0.995 347 D CA 1.494 55.246 54.000 -0.412 0.000 0.846 347 D CB -0.605 40.028 40.800 -0.278 0.000 0.941 347 D HN 0.346 nan 8.370 nan 0.000 0.456 348 L N -1.219 119.734 121.223 -0.449 0.000 2.131 348 L HA 0.057 4.397 4.340 -0.000 0.000 0.206 348 L C 1.629 178.187 176.870 -0.520 0.000 1.087 348 L CA 1.502 55.971 54.840 -0.618 0.000 0.767 348 L CB -0.225 41.251 42.059 -0.972 0.000 0.917 348 L HN -0.029 nan 8.230 nan 0.000 0.441 349 F N -2.303 117.575 119.950 -0.120 0.000 2.637 349 F HA 0.136 4.663 4.527 -0.000 0.000 0.284 349 F C 1.832 177.581 175.800 -0.085 0.000 1.105 349 F CA -0.322 57.634 58.000 -0.073 0.000 1.356 349 F CB 0.314 39.294 39.000 -0.032 0.000 1.096 349 F HN -0.101 nan 8.300 nan 0.000 0.616 350 I N 0.194 120.774 120.570 0.016 0.000 2.726 350 I HA 0.024 4.194 4.170 -0.000 0.000 0.243 350 I C 2.018 178.007 176.117 -0.212 0.000 1.082 350 I CA 0.985 62.248 61.300 -0.062 0.000 1.447 350 I CB -1.307 36.705 38.000 0.021 0.000 1.250 350 I HN -0.001 nan 8.210 nan 0.000 0.453 351 R N 1.236 121.454 120.500 -0.469 0.000 2.237 351 R HA -0.034 4.306 4.340 -0.000 0.000 0.219 351 R C 0.367 176.522 176.300 -0.242 0.000 1.080 351 R CA 0.168 56.034 56.100 -0.389 0.000 0.995 351 R CB 0.015 29.990 30.300 -0.543 0.000 0.875 351 R HN 0.233 nan 8.270 nan 0.000 0.462 352 K N 0.387 120.657 120.400 -0.217 0.000 3.130 352 K HA -0.127 4.193 4.320 -0.000 0.000 0.282 352 K C -0.740 175.760 176.600 -0.167 0.000 1.145 352 K CA 1.372 57.566 56.287 -0.155 0.000 0.831 352 K CB -1.783 30.663 32.500 -0.091 0.000 1.226 352 K HN 0.381 nan 8.250 nan 0.000 0.478 353 S N 0.183 115.754 115.700 -0.216 0.000 2.259 353 S HA 0.366 4.836 4.470 -0.000 0.000 0.181 353 S C -2.173 172.278 174.600 -0.249 0.000 1.589 353 S CA -1.202 56.879 58.200 -0.199 0.000 1.234 353 S CB 2.200 65.301 63.200 -0.165 0.000 1.119 353 S HN -0.065 nan 8.310 nan 0.000 0.458 354 P HA 0.413 nan 4.420 nan 0.000 0.278 354 P C -0.297 176.781 177.300 -0.369 0.000 1.238 354 P CA -0.024 62.848 63.100 -0.379 0.000 0.794 354 P CB 1.248 32.658 31.700 -0.483 0.000 0.955 355 T N -0.322 114.000 114.554 -0.387 0.000 2.903 355 T HA 0.761 5.111 4.350 -0.000 0.000 0.299 355 T C 0.062 174.512 174.700 -0.417 0.000 1.093 355 T CA -0.881 60.998 62.100 -0.368 0.000 1.002 355 T CB 1.106 69.824 68.868 -0.251 0.000 1.127 355 T HN 0.444 nan 8.240 nan 0.000 0.488 356 I N -0.945 119.368 120.570 -0.428 0.000 2.693 356 I HA 0.830 5.000 4.170 -0.000 0.000 0.303 356 I C -1.025 175.017 176.117 -0.126 0.000 1.025 356 I CA -0.947 60.169 61.300 -0.306 0.000 1.086 356 I CB 2.495 40.307 38.000 -0.313 0.000 1.268 356 I HN 0.607 nan 8.210 nan 0.000 0.440 357 T N 3.557 118.134 114.554 0.039 0.000 2.841 357 T HA 0.273 4.623 4.350 -0.000 0.000 0.285 357 T C -0.920 173.935 174.700 0.258 0.000 0.991 357 T CA -0.350 61.841 62.100 0.152 0.000 0.966 357 T CB 1.202 70.110 68.868 0.066 0.000 0.962 357 T HN 0.757 nan 8.240 nan 0.000 0.438 358 c N 5.377 124.175 118.600 0.330 0.000 2.246 358 c HA 0.705 5.275 4.570 -0.000 0.000 0.329 358 c C -0.111 174.044 174.090 0.108 0.000 1.221 358 c CA -0.793 55.631 56.329 0.158 0.000 1.697 358 c CB -1.715 40.746 42.510 -0.081 0.000 2.312 358 c HN 0.816 nan 8.230 nan 0.000 0.509 359 L N 7.885 129.187 121.223 0.132 0.000 2.265 359 L HA 0.649 4.989 4.340 -0.000 0.000 0.289 359 L C -0.570 176.380 176.870 0.133 0.000 1.033 359 L CA 0.225 55.153 54.840 0.146 0.000 0.814 359 L CB 1.358 43.536 42.059 0.199 0.000 1.203 359 L HN 0.490 nan 8.230 nan 0.000 0.423 360 V N 6.335 126.295 119.914 0.076 0.000 2.328 360 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 360 V C -0.191 175.946 176.094 0.071 0.000 1.021 360 V CA -0.675 61.650 62.300 0.041 0.000 0.838 360 V CB 1.526 33.357 31.823 0.013 0.000 0.999 360 V HN 0.505 nan 8.190 nan 0.000 0.447 361 V N 4.213 124.178 119.914 0.085 0.000 2.334 361 V HA 0.280 4.400 4.120 -0.000 0.000 0.267 361 V C -0.110 176.009 176.094 0.042 0.000 1.040 361 V CA -0.298 62.057 62.300 0.091 0.000 0.866 361 V CB 1.339 33.258 31.823 0.161 0.000 1.019 361 V HN 0.945 nan 8.190 nan 0.000 0.468 362 D N 4.202 124.626 120.400 0.041 0.000 2.427 362 D HA 0.373 5.013 4.640 -0.000 0.000 0.226 362 D C 0.679 176.993 176.300 0.024 0.000 1.076 362 D CA -0.487 53.527 54.000 0.022 0.000 0.849 362 D CB 1.596 42.429 40.800 0.055 0.000 1.052 362 D HN 0.241 nan 8.370 nan 0.000 0.515 363 L N 2.935 124.163 121.223 0.009 0.000 2.201 363 L HA 0.156 4.496 4.340 -0.000 0.000 0.212 363 L C 1.139 178.016 176.870 0.012 0.000 1.105 363 L CA 1.120 55.967 54.840 0.012 0.000 0.775 363 L CB -0.351 41.711 42.059 0.005 0.000 0.913 363 L HN 0.543 nan 8.230 nan 0.000 0.440 364 A N -0.680 122.145 122.820 0.008 0.000 2.483 364 A HA 0.617 4.937 4.320 -0.000 0.000 0.308 364 A C -2.435 175.177 177.584 0.046 0.000 1.291 364 A CA -1.239 50.808 52.037 0.016 0.000 0.774 364 A CB 0.028 19.027 19.000 -0.000 0.000 1.134 364 A HN -0.120 nan 8.150 nan 0.000 0.471 365 P HA 0.169 nan 4.420 nan 0.000 0.264 365 P C -0.218 177.147 177.300 0.109 0.000 1.229 365 P CA 0.709 63.866 63.100 0.095 0.000 0.780 365 P CB 0.693 32.432 31.700 0.065 0.000 0.808 366 S N 2.789 118.601 115.700 0.187 0.000 2.565 366 S HA 0.278 4.748 4.470 -0.000 0.000 0.290 366 S C 0.185 174.887 174.600 0.170 0.000 1.150 366 S CA -1.070 57.256 58.200 0.211 0.000 1.058 366 S CB 1.009 64.452 63.200 0.405 0.000 1.032 366 S HN 0.332 nan 8.310 nan 0.000 0.510 367 K N 1.689 122.178 120.400 0.148 0.000 2.036 367 K HA 0.193 4.513 4.320 -0.000 0.000 0.246 367 K C 0.089 176.718 176.600 0.049 0.000 1.189 367 K CA 0.127 56.470 56.287 0.093 0.000 1.255 367 K CB -1.088 31.466 32.500 0.091 0.000 0.909 367 K HN 0.826 nan 8.250 nan 0.000 0.382 368 G N 1.304 110.070 108.800 -0.057 0.000 2.433 368 G HA2 0.026 3.986 3.960 -0.000 0.000 0.306 368 G HA3 0.026 3.986 3.960 -0.000 0.000 0.306 368 G C -1.288 173.452 174.900 -0.267 0.000 1.627 368 G CA -0.809 44.157 45.100 -0.223 0.000 0.893 368 G HN 0.197 nan 8.290 nan 0.000 0.648 369 T N 1.376 115.794 114.554 -0.226 0.000 2.729 369 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 369 T C 0.787 175.357 174.700 -0.216 0.000 0.928 369 T CA -0.255 61.740 62.100 -0.175 0.000 1.045 369 T CB 0.280 69.085 68.868 -0.106 0.000 0.902 369 T HN 0.669 nan 8.240 nan 0.000 0.500 370 V N 6.267 126.071 119.914 -0.184 0.000 2.763 370 V HA 0.205 4.325 4.120 -0.000 0.000 0.306 370 V C 0.537 176.580 176.094 -0.084 0.000 1.059 370 V CA -0.058 62.172 62.300 -0.117 0.000 1.138 370 V CB 1.042 32.861 31.823 -0.006 0.000 0.940 370 V HN 0.838 nan 8.190 nan 0.000 0.489 371 Q N 3.745 123.497 119.800 -0.081 0.000 2.330 371 Q HA 0.576 4.916 4.340 -0.000 0.000 0.269 371 Q C -1.607 174.330 176.000 -0.105 0.000 1.022 371 Q CA -0.661 55.093 55.803 -0.081 0.000 0.796 371 Q CB 1.704 30.395 28.738 -0.077 0.000 1.271 371 Q HN 0.703 nan 8.270 nan 0.000 0.450 372 L N 3.410 124.556 121.223 -0.128 0.000 2.298 372 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 372 L C -0.585 176.119 176.870 -0.276 0.000 1.013 372 L CA -0.538 54.160 54.840 -0.237 0.000 0.824 372 L CB 1.841 43.751 42.059 -0.249 0.000 1.221 372 L HN 0.633 nan 8.230 nan 0.000 0.418 373 T N 0.737 115.095 114.554 -0.325 0.000 2.856 373 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 373 T C -0.901 173.615 174.700 -0.307 0.000 1.008 373 T CA -0.447 61.523 62.100 -0.218 0.000 0.997 373 T CB 1.394 70.206 68.868 -0.093 0.000 0.992 373 T HN 0.312 nan 8.240 nan 0.000 0.454 374 W N 1.598 122.907 121.300 0.015 0.000 2.639 374 W HA 0.649 5.309 4.660 -0.000 0.000 0.347 374 W C 0.460 177.006 176.519 0.045 0.000 1.067 374 W CA -0.417 56.954 57.345 0.044 0.000 1.218 374 W CB 1.553 31.046 29.460 0.054 0.000 1.393 374 W HN 0.819 nan 8.180 nan 0.000 0.557 375 S N 0.677 116.588 115.700 0.352 0.000 2.643 375 S HA 0.670 5.140 4.470 -0.000 0.000 0.270 375 S C -1.234 173.456 174.600 0.151 0.000 1.166 375 S CA -1.409 56.910 58.200 0.198 0.000 0.815 375 S CB 1.967 65.230 63.200 0.105 0.000 1.139 375 S HN 0.503 nan 8.310 nan 0.000 0.472 376 R N -0.261 120.255 120.500 0.026 0.000 2.664 376 R HA 0.712 5.052 4.340 -0.000 0.000 0.286 376 R C 1.120 177.364 176.300 -0.093 0.000 0.967 376 R CA -0.395 55.632 56.100 -0.122 0.000 0.933 376 R CB 1.717 31.902 30.300 -0.192 0.000 1.146 376 R HN 0.846 nan 8.270 nan 0.000 0.468 377 A N 1.264 124.008 122.820 -0.127 0.000 1.972 377 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 377 A C 1.853 179.393 177.584 -0.074 0.000 1.169 377 A CA 2.051 54.041 52.037 -0.079 0.000 0.635 377 A CB -0.377 18.575 19.000 -0.079 0.000 0.810 377 A HN 0.781 nan 8.150 nan 0.000 0.446 378 S N -2.038 113.602 115.700 -0.100 0.000 2.515 378 S HA 0.310 4.780 4.470 -0.000 0.000 0.231 378 S C 1.595 176.165 174.600 -0.049 0.000 0.987 378 S CA 1.176 59.332 58.200 -0.073 0.000 0.936 378 S CB -0.349 62.800 63.200 -0.085 0.000 0.766 378 S HN 1.887 nan 8.310 nan 0.000 0.528 379 G N 1.087 109.860 108.800 -0.045 0.000 2.217 379 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 379 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 379 G C 0.102 174.994 174.900 -0.014 0.000 0.990 379 G CA 0.178 45.265 45.100 -0.021 0.000 0.627 379 G HN 0.586 nan 8.290 nan 0.000 0.522 380 K N 1.357 121.743 120.400 -0.024 0.000 2.286 380 K HA 0.398 4.718 4.320 -0.000 0.000 0.256 380 K C -2.198 174.407 176.600 0.007 0.000 0.999 380 K CA -0.910 55.371 56.287 -0.010 0.000 0.908 380 K CB 0.322 32.811 32.500 -0.019 0.000 0.981 380 K HN 0.154 nan 8.250 nan 0.000 0.500 381 P HA 0.041 nan 4.420 nan 0.000 0.277 381 P C -0.769 176.565 177.300 0.056 0.000 1.240 381 P CA -0.577 62.547 63.100 0.041 0.000 0.798 381 P CB 0.751 32.473 31.700 0.036 0.000 0.979 382 V N -0.194 119.766 119.914 0.077 0.000 2.716 382 V HA 0.405 4.525 4.120 -0.000 0.000 0.304 382 V C 0.277 176.398 176.094 0.044 0.000 1.053 382 V CA -0.730 61.617 62.300 0.078 0.000 0.984 382 V CB 0.629 32.524 31.823 0.120 0.000 1.021 382 V HN 0.450 nan 8.190 nan 0.000 0.467 383 Q N 0.517 120.320 119.800 0.005 0.000 2.631 383 Q HA 0.210 4.550 4.340 -0.000 0.000 0.210 383 Q C -0.260 175.754 176.000 0.023 0.000 1.094 383 Q CA -0.244 55.565 55.803 0.011 0.000 1.055 383 Q CB 0.316 29.044 28.738 -0.017 0.000 1.261 383 Q HN 0.932 nan 8.270 nan 0.000 0.615 384 H N -0.115 118.939 119.070 -0.026 0.000 2.803 384 H HA 0.137 4.693 4.556 -0.000 0.000 0.330 384 H C -0.711 174.597 175.328 -0.033 0.000 1.057 384 H CA 0.042 56.086 56.048 -0.008 0.000 1.458 384 H CB 0.544 30.305 29.762 -0.003 0.000 1.470 384 H HN 0.491 nan 8.280 nan 0.000 0.560 385 S N 3.047 118.471 115.700 -0.460 0.000 2.621 385 S HA 0.485 4.955 4.470 -0.000 0.000 0.302 385 S C -0.521 173.940 174.600 -0.232 0.000 1.093 385 S CA -0.992 57.062 58.200 -0.244 0.000 1.017 385 S CB 1.873 65.046 63.200 -0.046 0.000 1.077 385 S HN 0.630 nan 8.310 nan 0.000 0.517 386 T N 2.134 116.667 114.554 -0.035 0.000 2.770 386 T HA 0.469 4.819 4.350 -0.000 0.000 0.283 386 T C -0.283 174.445 174.700 0.047 0.000 0.988 386 T CA -0.585 61.532 62.100 0.027 0.000 0.957 386 T CB 0.771 69.667 68.868 0.047 0.000 0.930 386 T HN 0.641 nan 8.240 nan 0.000 0.443 387 R N 2.413 122.939 120.500 0.044 0.000 2.474 387 R HA 0.619 4.959 4.340 -0.000 0.000 0.295 387 R C -0.940 175.384 176.300 0.041 0.000 0.980 387 R CA -0.779 55.347 56.100 0.045 0.000 0.934 387 R CB 0.781 31.099 30.300 0.031 0.000 1.101 387 R HN 0.423 nan 8.270 nan 0.000 0.469 388 K N 2.611 123.034 120.400 0.039 0.000 2.565 388 K HA 0.236 4.556 4.320 -0.000 0.000 0.249 388 K C -1.716 174.902 176.600 0.030 0.000 0.958 388 K CA -0.328 55.978 56.287 0.033 0.000 0.806 388 K CB 1.627 34.147 32.500 0.034 0.000 1.194 388 K HN 0.560 nan 8.250 nan 0.000 0.434 389 E N 3.327 123.542 120.200 0.025 0.000 2.171 389 E HA 0.289 4.639 4.350 -0.000 0.000 0.271 389 E C -1.107 175.506 176.600 0.023 0.000 0.916 389 E CA -0.774 55.640 56.400 0.024 0.000 0.774 389 E CB 1.821 31.532 29.700 0.019 0.000 1.128 389 E HN 0.646 nan 8.360 nan 0.000 0.403 390 E N 2.821 123.036 120.200 0.024 0.000 2.287 390 E HA 0.279 4.629 4.350 -0.000 0.000 0.274 390 E C -1.095 175.519 176.600 0.023 0.000 0.896 390 E CA -0.969 55.444 56.400 0.021 0.000 0.788 390 E CB 1.703 31.414 29.700 0.019 0.000 1.244 390 E HN 0.153 nan 8.360 nan 0.000 0.408 391 K N 2.953 123.365 120.400 0.020 0.000 2.326 391 K HA 0.081 4.401 4.320 -0.000 0.000 0.275 391 K C -0.256 176.354 176.600 0.018 0.000 1.018 391 K CA -0.140 56.159 56.287 0.021 0.000 0.962 391 K CB 0.742 33.254 32.500 0.019 0.000 0.953 391 K HN 0.485 nan 8.250 nan 0.000 0.475 392 Q N 2.524 122.335 119.800 0.018 0.000 2.286 392 Q HA 0.239 4.579 4.340 -0.000 0.000 0.250 392 Q C 0.982 176.989 176.000 0.013 0.000 1.021 392 Q CA -0.446 55.366 55.803 0.015 0.000 0.930 392 Q CB 0.787 29.536 28.738 0.017 0.000 1.266 392 Q HN 0.627 nan 8.270 nan 0.000 0.491 393 R N 0.678 121.183 120.500 0.010 0.000 2.090 393 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 393 R C 1.256 177.561 176.300 0.009 0.000 1.110 393 R CA 1.393 57.498 56.100 0.008 0.000 0.973 393 R CB -0.101 30.202 30.300 0.005 0.000 0.869 393 R HN 0.600 nan 8.270 nan 0.000 0.440 394 N N 0.065 118.771 118.700 0.010 0.000 2.515 394 N HA -0.003 4.737 4.740 -0.000 0.000 0.191 394 N C 0.925 176.442 175.510 0.012 0.000 1.182 394 N CA 1.005 54.062 53.050 0.010 0.000 0.879 394 N CB 0.362 38.855 38.487 0.011 0.000 0.984 394 N HN 0.329 nan 8.380 nan 0.000 0.453 395 G N -0.751 108.058 108.800 0.014 0.000 2.157 395 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.239 395 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.239 395 G C 0.205 175.117 174.900 0.020 0.000 0.982 395 G CA 0.514 45.624 45.100 0.016 0.000 0.650 395 G HN 0.819 nan 8.290 nan 0.000 0.527 396 T N -1.708 112.859 114.554 0.022 0.000 2.847 396 T HA 0.701 5.051 4.350 -0.000 0.000 0.279 396 T C -0.065 174.654 174.700 0.032 0.000 0.984 396 T CA -0.245 61.871 62.100 0.028 0.000 0.988 396 T CB 2.291 71.177 68.868 0.029 0.000 1.040 396 T HN 1.183 nan 8.240 nan 0.000 0.528 397 L N 1.367 122.615 121.223 0.040 0.000 2.343 397 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 397 L C -0.243 176.656 176.870 0.048 0.000 0.996 397 L CA -0.177 54.689 54.840 0.043 0.000 0.831 397 L CB 1.589 43.679 42.059 0.051 0.000 1.232 397 L HN 0.899 nan 8.230 nan 0.000 0.413 398 T N 4.581 119.161 114.554 0.043 0.000 2.771 398 T HA 0.603 4.952 4.350 -0.000 0.000 0.291 398 T C -0.549 174.178 174.700 0.045 0.000 0.954 398 T CA -0.210 61.919 62.100 0.049 0.000 1.045 398 T CB 0.920 69.815 68.868 0.045 0.000 0.917 398 T HN 0.370 nan 8.240 nan 0.000 0.484 399 V N 4.349 124.292 119.914 0.048 0.000 2.531 399 V HA 0.639 4.759 4.120 -0.000 0.000 0.301 399 V C 0.354 176.476 176.094 0.045 0.000 1.034 399 V CA -0.981 61.342 62.300 0.040 0.000 0.865 399 V CB 1.770 33.611 31.823 0.030 0.000 0.995 399 V HN 1.066 nan 8.190 nan 0.000 0.424 400 T N 0.696 115.280 114.554 0.049 0.000 2.924 400 T HA 0.782 5.131 4.350 -0.000 0.000 0.291 400 T C -0.446 174.302 174.700 0.081 0.000 1.045 400 T CA -0.786 61.355 62.100 0.067 0.000 1.015 400 T CB 1.985 70.893 68.868 0.067 0.000 1.103 400 T HN 0.664 nan 8.240 nan 0.000 0.496 401 S N 0.373 116.156 115.700 0.138 0.000 2.557 401 S HA 0.629 5.099 4.470 -0.000 0.000 0.291 401 S C -1.056 173.726 174.600 0.303 0.000 1.116 401 S CA -0.546 57.786 58.200 0.219 0.000 0.992 401 S CB 1.405 64.770 63.200 0.276 0.000 1.028 401 S HN 0.872 nan 8.310 nan 0.000 0.484 402 T N 4.932 119.581 114.554 0.158 0.000 2.791 402 T HA 0.470 4.820 4.350 -0.000 0.000 0.288 402 T C -1.090 173.526 174.700 -0.140 0.000 0.999 402 T CA -0.337 61.777 62.100 0.023 0.000 0.952 402 T CB 0.895 69.756 68.868 -0.013 0.000 0.938 402 T HN 0.527 nan 8.240 nan 0.000 0.444 403 L N 7.041 128.024 121.223 -0.400 0.000 2.280 403 L HA 0.558 4.897 4.340 -0.000 0.000 0.287 403 L C -2.630 173.951 176.870 -0.481 0.000 1.023 403 L CA -2.252 52.192 54.840 -0.659 0.000 0.819 403 L CB 0.973 42.147 42.059 -1.476 0.000 1.212 403 L HN 0.284 nan 8.230 nan 0.000 0.420 404 P HA 0.244 nan 4.420 nan 0.000 0.271 404 P C -1.195 175.935 177.300 -0.283 0.000 1.216 404 P CA -0.110 62.833 63.100 -0.260 0.000 0.776 404 P CB 1.029 32.635 31.700 -0.156 0.000 0.881 405 V N 0.072 119.814 119.914 -0.287 0.000 3.102 405 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 405 V C 0.120 176.153 176.094 -0.102 0.000 1.135 405 V CA -1.129 61.038 62.300 -0.222 0.000 1.022 405 V CB 1.613 33.167 31.823 -0.449 0.000 1.056 405 V HN 0.586 nan 8.190 nan 0.000 0.436 406 G N 0.585 109.402 108.800 0.029 0.000 2.415 406 G HA2 0.447 4.407 3.960 -0.000 0.000 0.269 406 G HA3 0.447 4.407 3.960 -0.000 0.000 0.269 406 G C 0.591 175.530 174.900 0.065 0.000 1.209 406 G CA 0.467 45.593 45.100 0.044 0.000 0.835 406 G HN 0.982 nan 8.290 nan 0.000 0.534 407 T N 1.408 115.974 114.554 0.019 0.000 2.674 407 T HA -0.181 4.169 4.350 -0.000 0.000 0.265 407 T C 2.420 177.184 174.700 0.105 0.000 1.039 407 T CA 1.418 63.535 62.100 0.028 0.000 1.150 407 T CB -0.123 68.743 68.868 -0.004 0.000 0.864 407 T HN 0.555 nan 8.240 nan 0.000 0.427 408 R N 0.833 121.385 120.500 0.085 0.000 2.066 408 R HA -0.126 4.213 4.340 -0.000 0.000 0.232 408 R C 1.992 178.353 176.300 0.102 0.000 1.131 408 R CA 1.764 57.915 56.100 0.086 0.000 0.955 408 R CB -0.293 30.041 30.300 0.056 0.000 0.851 408 R HN 0.279 nan 8.270 nan 0.000 0.432 409 D N -0.002 120.472 120.400 0.122 0.000 2.116 409 D HA -0.272 4.367 4.640 -0.000 0.000 0.193 409 D C 1.554 177.962 176.300 0.180 0.000 0.998 409 D CA 1.240 55.323 54.000 0.139 0.000 0.836 409 D CB -0.574 40.347 40.800 0.201 0.000 0.951 409 D HN 0.455 nan 8.370 nan 0.000 0.449 410 W N 1.451 122.808 121.300 0.096 0.000 2.379 410 W HA -0.130 4.530 4.660 -0.000 0.000 0.307 410 W C 1.779 178.330 176.519 0.053 0.000 1.200 410 W CA 0.560 57.962 57.345 0.095 0.000 1.297 410 W CB -0.211 29.233 29.460 -0.027 0.000 1.140 410 W HN -0.125 nan 8.180 nan 0.000 0.507 411 I N 1.307 121.975 120.570 0.164 0.000 2.264 411 I HA -0.258 3.911 4.170 -0.000 0.000 0.248 411 I C 1.931 178.032 176.117 -0.027 0.000 1.111 411 I CA 1.700 63.055 61.300 0.092 0.000 1.382 411 I CB -1.288 36.821 38.000 0.180 0.000 1.060 411 I HN 0.079 nan 8.210 nan 0.000 0.418 412 E N 0.030 120.215 120.200 -0.024 0.000 2.481 412 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 412 E C 1.181 177.723 176.600 -0.096 0.000 1.047 412 E CA 0.535 56.912 56.400 -0.038 0.000 0.867 412 E CB 0.131 29.823 29.700 -0.013 0.000 0.858 412 E HN 0.620 nan 8.360 nan 0.000 0.513 413 G N 2.289 110.978 108.800 -0.185 0.000 2.145 413 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.145 413 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.145 413 G C -0.064 174.695 174.900 -0.234 0.000 1.017 413 G CA -0.080 44.872 45.100 -0.248 0.000 0.682 413 G HN 0.197 nan 8.290 nan 0.000 0.504 414 E N 0.878 120.954 120.200 -0.206 0.000 2.436 414 E HA 0.500 4.850 4.350 -0.000 0.000 0.262 414 E C 0.334 176.792 176.600 -0.237 0.000 1.063 414 E CA 0.812 57.078 56.400 -0.224 0.000 0.944 414 E CB 0.363 29.914 29.700 -0.248 0.000 0.950 414 E HN 0.140 nan 8.360 nan 0.000 0.444 415 T N 4.108 118.511 114.554 -0.252 0.000 2.792 415 T HA 0.382 4.732 4.350 -0.000 0.000 0.280 415 T C -1.157 173.438 174.700 -0.175 0.000 0.990 415 T CA -0.317 61.721 62.100 -0.104 0.000 0.960 415 T CB 0.120 68.954 68.868 -0.058 0.000 0.939 415 T HN 0.280 nan 8.240 nan 0.000 0.439 416 Y N 1.790 122.174 120.300 0.141 0.000 2.387 416 Y HA 0.516 5.066 4.550 -0.000 0.000 0.336 416 Y C 0.732 176.790 175.900 0.263 0.000 1.067 416 Y CA -0.971 57.263 58.100 0.223 0.000 1.114 416 Y CB 1.426 40.050 38.460 0.273 0.000 1.208 416 Y HN 0.427 nan 8.280 nan 0.000 0.458 417 Q N 1.867 121.919 119.800 0.420 0.000 2.356 417 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 417 Q C -1.428 174.666 176.000 0.156 0.000 1.058 417 Q CA -0.785 55.166 55.803 0.247 0.000 0.802 417 Q CB 3.015 31.823 28.738 0.117 0.000 1.303 417 Q HN 0.766 nan 8.270 nan 0.000 0.444 418 c N 2.939 121.475 118.600 -0.106 0.000 2.319 418 c HA 0.571 5.141 4.570 -0.000 0.000 0.323 418 c C -0.361 173.547 174.090 -0.304 0.000 1.277 418 c CA -0.415 55.590 56.329 -0.540 0.000 1.517 418 c CB 0.429 42.480 42.510 -0.765 0.000 2.206 418 c HN 0.893 nan 8.230 nan 0.000 0.486 419 R N 5.086 125.412 120.500 -0.290 0.000 2.295 419 R HA 0.669 5.009 4.340 -0.000 0.000 0.324 419 R C -1.400 174.793 176.300 -0.179 0.000 0.968 419 R CA -0.357 55.638 56.100 -0.175 0.000 0.837 419 R CB 1.154 31.386 30.300 -0.113 0.000 1.133 419 R HN 0.672 nan 8.270 nan 0.000 0.450 420 V N 4.388 124.221 119.914 -0.136 0.000 2.364 420 V HA 0.270 4.390 4.120 -0.000 0.000 0.272 420 V C -0.166 175.892 176.094 -0.060 0.000 1.036 420 V CA -0.298 61.938 62.300 -0.106 0.000 0.880 420 V CB 1.620 33.387 31.823 -0.093 0.000 0.991 420 V HN 0.800 nan 8.190 nan 0.000 0.460 421 T N 4.908 119.430 114.554 -0.052 0.000 2.963 421 T HA 0.287 4.637 4.350 -0.000 0.000 0.343 421 T C -0.340 174.352 174.700 -0.013 0.000 1.146 421 T CA -0.215 61.867 62.100 -0.030 0.000 1.016 421 T CB -0.214 68.623 68.868 -0.051 0.000 1.046 421 T HN 0.662 nan 8.240 nan 0.000 0.496 422 H N 4.348 123.378 119.070 -0.066 0.000 2.548 422 H HA 0.190 4.746 4.556 -0.000 0.000 0.331 422 H C -1.765 173.500 175.328 -0.106 0.000 1.093 422 H CA -1.950 54.055 56.048 -0.072 0.000 1.367 422 H CB 1.928 31.667 29.762 -0.038 0.000 1.455 422 H HN 0.255 nan 8.280 nan 0.000 0.519 423 P HA -0.138 nan 4.420 nan 0.000 0.216 423 P C -0.370 176.828 177.300 -0.170 0.000 1.153 423 P CA 1.583 64.492 63.100 -0.318 0.000 0.858 423 P CB 0.085 31.424 31.700 -0.602 0.000 0.789 424 H N -0.390 118.864 119.070 0.307 0.000 2.702 424 H HA 0.427 4.983 4.556 -0.000 0.000 0.252 424 H C -0.388 175.018 175.328 0.130 0.000 1.493 424 H CA -0.920 55.260 56.048 0.221 0.000 1.273 424 H CB -0.490 29.395 29.762 0.205 0.000 1.537 424 H HN -0.053 nan 8.280 nan 0.000 0.547 425 L N -0.407 120.910 121.223 0.156 0.000 2.700 425 L HA 0.391 4.731 4.340 -0.000 0.000 0.255 425 L C -2.418 174.477 176.870 0.041 0.000 0.933 425 L CA -1.860 53.019 54.840 0.065 0.000 0.920 425 L CB 0.582 42.660 42.059 0.032 0.000 1.472 425 L HN 0.028 nan 8.230 nan 0.000 0.426 426 P HA 0.139 nan 4.420 nan 0.000 0.214 426 P C -0.224 177.079 177.300 0.004 0.000 1.162 426 P CA 1.053 64.161 63.100 0.013 0.000 0.874 426 P CB 0.216 31.919 31.700 0.005 0.000 0.784 427 R N -0.153 120.345 120.500 -0.003 0.000 2.514 427 R HA 0.663 5.003 4.340 -0.000 0.000 0.301 427 R C -0.435 175.856 176.300 -0.014 0.000 0.962 427 R CA -0.749 55.346 56.100 -0.009 0.000 0.882 427 R CB 1.737 32.029 30.300 -0.013 0.000 1.143 427 R HN 0.049 nan 8.270 nan 0.000 0.452 428 A N 3.901 126.711 122.820 -0.017 0.000 2.462 428 A HA 0.186 4.506 4.320 -0.000 0.000 0.243 428 A C -0.051 177.512 177.584 -0.036 0.000 1.076 428 A CA -0.172 51.850 52.037 -0.025 0.000 0.773 428 A CB 0.170 19.152 19.000 -0.030 0.000 1.010 428 A HN 0.642 nan 8.150 nan 0.000 0.493 429 L N 3.816 125.010 121.223 -0.047 0.000 2.290 429 L HA 0.346 4.685 4.340 -0.000 0.000 0.284 429 L C 0.393 177.221 176.870 -0.070 0.000 1.078 429 L CA -0.336 54.468 54.840 -0.061 0.000 0.815 429 L CB 0.963 42.976 42.059 -0.077 0.000 1.162 429 L HN 0.793 nan 8.230 nan 0.000 0.435 430 M N 3.546 123.112 119.600 -0.058 0.000 2.294 430 M HA 0.610 5.090 4.480 -0.000 0.000 0.335 430 M C -1.179 175.096 176.300 -0.043 0.000 1.079 430 M CA -0.442 54.826 55.300 -0.053 0.000 0.982 430 M CB 1.914 34.494 32.600 -0.033 0.000 1.651 430 M HN 0.452 nan 8.290 nan 0.000 0.437 431 R N 2.220 122.695 120.500 -0.041 0.000 2.686 431 R HA 0.749 5.089 4.340 -0.000 0.000 0.283 431 R C -0.997 175.334 176.300 0.051 0.000 0.978 431 R CA -0.400 55.699 56.100 -0.003 0.000 0.897 431 R CB 2.209 32.501 30.300 -0.014 0.000 1.192 431 R HN 1.031 nan 8.270 nan 0.000 0.457 432 S N -0.496 115.259 115.700 0.091 0.000 2.549 432 S HA 0.637 5.107 4.470 -0.000 0.000 0.280 432 S C -0.687 174.022 174.600 0.182 0.000 1.109 432 S CA -0.645 57.644 58.200 0.147 0.000 0.905 432 S CB 2.644 65.908 63.200 0.105 0.000 1.081 432 S HN 0.492 nan 8.310 nan 0.000 0.477 433 T N 0.584 115.297 114.554 0.265 0.000 2.906 433 T HA 0.810 5.160 4.350 -0.000 0.000 0.295 433 T C -1.137 173.731 174.700 0.280 0.000 1.075 433 T CA -0.188 62.089 62.100 0.294 0.000 1.005 433 T CB 1.969 71.065 68.868 0.380 0.000 1.136 433 T HN 1.025 nan 8.240 nan 0.000 0.498 434 T N 1.473 116.117 114.554 0.150 0.000 2.830 434 T HA 0.407 4.757 4.350 -0.000 0.000 0.322 434 T C -1.485 173.013 174.700 -0.338 0.000 1.501 434 T CA -0.734 61.229 62.100 -0.228 0.000 1.036 434 T CB 1.472 70.250 68.868 -0.149 0.000 1.379 434 T HN 0.783 nan 8.240 nan 0.000 0.493 435 K N 2.339 122.248 120.400 -0.818 0.000 2.472 435 K HA 0.164 4.483 4.320 -0.000 0.000 0.280 435 K C -0.148 176.392 176.600 -0.099 0.000 1.028 435 K CA 0.215 56.266 56.287 -0.393 0.000 1.045 435 K CB 0.093 32.230 32.500 -0.604 0.000 0.902 435 K HN 0.641 nan 8.250 nan 0.000 0.478 436 T N 2.922 117.506 114.554 0.050 0.000 2.902 436 T HA 0.009 4.359 4.350 -0.000 0.000 0.301 436 T C -0.077 174.649 174.700 0.045 0.000 1.012 436 T CA 0.126 62.261 62.100 0.058 0.000 1.151 436 T CB 0.656 69.582 68.868 0.096 0.000 0.946 436 T HN 0.419 nan 8.240 nan 0.000 0.542 437 S N 2.068 117.788 115.700 0.034 0.000 2.542 437 S HA 0.621 5.091 4.470 -0.000 0.000 0.245 437 S C 0.488 175.114 174.600 0.044 0.000 1.325 437 S CA -0.688 57.528 58.200 0.027 0.000 1.176 437 S CB 0.660 63.856 63.200 -0.006 0.000 1.045 437 S HN 0.983 nan 8.310 nan 0.000 0.481 438 G N 2.991 111.831 108.800 0.066 0.000 3.137 438 G HA2 0.672 4.632 3.960 -0.000 0.000 0.196 438 G HA3 0.672 4.632 3.960 -0.000 0.000 0.196 438 G C -3.094 171.850 174.900 0.073 0.000 1.135 438 G CA -0.786 44.353 45.100 0.066 0.000 0.803 438 G HN 0.433 nan 8.290 nan 0.000 0.619 439 P HA 0.439 nan 4.420 nan 0.000 0.274 439 P C -0.737 176.631 177.300 0.113 0.000 1.231 439 P CA -0.300 62.847 63.100 0.078 0.000 0.790 439 P CB 0.727 32.464 31.700 0.062 0.000 0.951 440 R N 1.234 121.800 120.500 0.109 0.000 2.604 440 R HA 0.873 5.213 4.340 -0.000 0.000 0.287 440 R C -0.620 175.757 176.300 0.129 0.000 0.970 440 R CA -0.859 55.331 56.100 0.150 0.000 0.946 440 R CB 1.852 32.233 30.300 0.134 0.000 1.127 440 R HN 0.586 nan 8.270 nan 0.000 0.473 441 A N 0.709 123.626 122.820 0.161 0.000 2.589 441 A HA 0.670 4.990 4.320 -0.000 0.000 0.296 441 A C -1.092 176.518 177.584 0.044 0.000 1.062 441 A CA -0.604 51.487 52.037 0.090 0.000 0.686 441 A CB 1.750 20.788 19.000 0.063 0.000 1.282 441 A HN 0.768 nan 8.150 nan 0.000 0.404 442 A N 2.366 125.188 122.820 0.004 0.000 2.351 442 A HA 0.762 5.082 4.320 -0.000 0.000 0.257 442 A C -2.414 175.124 177.584 -0.075 0.000 1.087 442 A CA -1.357 50.643 52.037 -0.062 0.000 0.798 442 A CB -0.315 18.663 19.000 -0.036 0.000 1.033 442 A HN 0.557 nan 8.150 nan 0.000 0.488 443 P HA 0.279 nan 4.420 nan 0.000 0.279 443 P C -0.898 176.356 177.300 -0.077 0.000 1.239 443 P CA -0.147 62.927 63.100 -0.043 0.000 0.789 443 P CB 0.744 32.307 31.700 -0.229 0.000 0.933 444 E N 1.005 121.176 120.200 -0.048 0.000 2.249 444 E HA 0.412 4.762 4.350 -0.000 0.000 0.280 444 E C -0.593 175.782 176.600 -0.374 0.000 1.016 444 E CA -0.965 55.295 56.400 -0.234 0.000 0.830 444 E CB 1.191 30.806 29.700 -0.142 0.000 1.081 444 E HN 0.157 nan 8.360 nan 0.000 0.395 445 V N 3.761 123.324 119.914 -0.585 0.000 2.495 445 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 445 V C -1.161 174.488 176.094 -0.742 0.000 1.031 445 V CA -0.814 61.184 62.300 -0.502 0.000 0.871 445 V CB 0.447 32.071 31.823 -0.332 0.000 0.988 445 V HN 0.581 nan 8.190 nan 0.000 0.432 446 Y N 2.217 122.439 120.300 -0.129 0.000 2.421 446 Y HA 0.782 5.332 4.550 -0.000 0.000 0.339 446 Y C 0.183 175.826 175.900 -0.427 0.000 0.996 446 Y CA -0.727 57.204 58.100 -0.281 0.000 1.046 446 Y CB 2.179 40.509 38.460 -0.218 0.000 1.226 446 Y HN 0.722 nan 8.280 nan 0.000 0.445 447 A N 3.569 126.137 122.820 -0.419 0.000 2.350 447 A HA 0.923 5.243 4.320 -0.000 0.000 0.324 447 A C -1.568 175.716 177.584 -0.499 0.000 1.118 447 A CA -0.574 51.296 52.037 -0.279 0.000 0.783 447 A CB 0.606 19.562 19.000 -0.074 0.000 1.236 447 A HN 0.631 nan 8.150 nan 0.000 0.457 448 F N 0.334 120.403 119.950 0.197 0.000 2.599 448 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 448 F C 0.403 176.258 175.800 0.092 0.000 1.076 448 F CA -0.518 57.559 58.000 0.128 0.000 0.937 448 F CB 2.583 41.650 39.000 0.111 0.000 1.282 448 F HN 0.720 nan 8.300 nan 0.000 0.460 449 A N 0.936 123.897 122.820 0.234 0.000 2.343 449 A HA 0.665 4.985 4.320 -0.000 0.000 0.316 449 A C -0.327 177.286 177.584 0.048 0.000 1.104 449 A CA -0.735 51.346 52.037 0.073 0.000 0.768 449 A CB 0.753 19.755 19.000 0.003 0.000 1.213 449 A HN 0.776 nan 8.150 nan 0.000 0.456 450 T N 1.291 115.842 114.554 -0.004 0.000 2.918 450 T HA 0.535 4.885 4.350 -0.000 0.000 0.302 450 T C -2.229 172.462 174.700 -0.015 0.000 1.045 450 T CA -1.060 61.037 62.100 -0.004 0.000 1.114 450 T CB 0.214 69.068 68.868 -0.024 0.000 0.965 450 T HN 0.375 nan 8.240 nan 0.000 0.540 451 P HA 0.213 nan 4.420 nan 0.000 0.273 451 P C -0.247 177.083 177.300 0.049 0.000 1.250 451 P CA -0.632 62.480 63.100 0.020 0.000 0.793 451 P CB 0.291 32.019 31.700 0.046 0.000 1.011 452 E N 1.024 121.235 120.200 0.020 0.000 2.328 452 E HA -0.029 4.321 4.350 -0.000 0.000 0.265 452 E C -0.775 175.894 176.600 0.115 0.000 1.057 452 E CA -0.344 56.085 56.400 0.048 0.000 0.916 452 E CB 0.286 29.996 29.700 0.016 0.000 0.993 452 E HN 0.382 nan 8.360 nan 0.000 0.446 453 W N 6.625 127.909 121.300 -0.026 0.000 2.316 453 W HA 0.255 4.915 4.660 -0.000 0.000 0.321 453 W C -2.267 174.248 176.519 -0.007 0.000 1.203 453 W CA -2.534 54.799 57.345 -0.019 0.000 1.214 453 W CB 0.866 30.312 29.460 -0.022 0.000 1.169 453 W HN 0.451 nan 8.180 nan 0.000 0.561 454 P HA 0.070 nan 4.420 nan 0.000 0.257 454 P C 0.404 177.656 177.300 -0.081 0.000 1.189 454 P CA 1.599 64.471 63.100 -0.380 0.000 0.780 454 P CB 0.161 31.492 31.700 -0.615 0.000 0.772 455 G N 2.370 111.195 108.800 0.042 0.000 3.432 455 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.188 455 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.188 455 G C -0.403 174.562 174.900 0.110 0.000 2.301 455 G CA 0.085 45.256 45.100 0.118 0.000 1.337 455 G HN 0.635 nan 8.290 nan 0.000 0.406 456 S N 0.936 116.725 115.700 0.149 0.000 2.601 456 S HA 0.702 5.172 4.470 -0.000 0.000 0.312 456 S C 0.453 175.137 174.600 0.139 0.000 1.107 456 S CA -0.454 57.820 58.200 0.123 0.000 1.129 456 S CB 1.874 65.141 63.200 0.113 0.000 0.982 456 S HN 0.499 nan 8.310 nan 0.000 0.469 457 R N 1.058 121.634 120.500 0.128 0.000 2.276 457 R HA 0.206 4.546 4.340 -0.000 0.000 0.196 457 R C -0.016 176.436 176.300 0.254 0.000 0.961 457 R CA 0.372 56.570 56.100 0.164 0.000 1.024 457 R CB -0.035 30.340 30.300 0.125 0.000 0.940 457 R HN 0.470 nan 8.270 nan 0.000 0.480 458 D N 0.284 120.799 120.400 0.192 0.000 2.388 458 D HA 0.146 4.785 4.640 -0.000 0.000 0.221 458 D C -0.412 176.004 176.300 0.193 0.000 1.133 458 D CA 0.355 54.444 54.000 0.149 0.000 0.831 458 D CB 0.403 41.218 40.800 0.026 0.000 0.962 458 D HN 0.037 nan 8.370 nan 0.000 0.502 459 K N 0.149 120.744 120.400 0.325 0.000 2.542 459 K HA 0.470 4.790 4.320 -0.000 0.000 0.259 459 K C -0.588 176.151 176.600 0.231 0.000 0.932 459 K CA -0.814 55.641 56.287 0.279 0.000 0.820 459 K CB 2.760 35.328 32.500 0.113 0.000 1.345 459 K HN -0.283 nan 8.250 nan 0.000 0.432 460 R N 0.581 121.167 120.500 0.143 0.000 2.808 460 R HA 0.500 4.840 4.340 -0.000 0.000 0.272 460 R C -1.013 175.213 176.300 -0.123 0.000 0.995 460 R CA -0.824 55.230 56.100 -0.075 0.000 0.917 460 R CB 2.336 32.439 30.300 -0.328 0.000 1.217 460 R HN 0.614 nan 8.270 nan 0.000 0.471 461 T N 2.633 117.105 114.554 -0.137 0.000 2.771 461 T HA 0.541 4.891 4.350 -0.000 0.000 0.281 461 T C 0.162 174.762 174.700 -0.168 0.000 0.982 461 T CA -0.568 61.437 62.100 -0.159 0.000 0.978 461 T CB 0.960 69.755 68.868 -0.121 0.000 0.930 461 T HN 0.190 nan 8.240 nan 0.000 0.447 462 L N 2.311 123.380 121.223 -0.257 0.000 2.334 462 L HA 0.875 5.215 4.340 -0.000 0.000 0.275 462 L C 0.131 176.992 176.870 -0.015 0.000 1.036 462 L CA -1.077 53.661 54.840 -0.171 0.000 0.807 462 L CB 1.399 43.240 42.059 -0.364 0.000 1.231 462 L HN 0.690 nan 8.230 nan 0.000 0.438 463 A N 1.535 124.521 122.820 0.276 0.000 2.449 463 A HA 0.693 5.013 4.320 -0.000 0.000 0.302 463 A C -1.430 176.503 177.584 0.581 0.000 1.048 463 A CA -0.474 51.816 52.037 0.421 0.000 0.708 463 A CB 1.883 21.083 19.000 0.334 0.000 1.274 463 A HN 0.762 nan 8.150 nan 0.000 0.410 464 c N 2.716 121.663 118.600 0.580 0.000 2.609 464 c HA 0.790 5.360 4.570 -0.000 0.000 0.313 464 c C -1.638 172.678 174.090 0.377 0.000 1.175 464 c CA -0.548 55.997 56.329 0.360 0.000 1.434 464 c CB 0.841 43.388 42.510 0.062 0.000 2.005 464 c HN 1.113 nan 8.230 nan 0.000 0.471 465 L N 7.175 128.583 121.223 0.309 0.000 2.325 465 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 465 L C -0.992 175.960 176.870 0.137 0.000 1.004 465 L CA -0.149 54.797 54.840 0.177 0.000 0.823 465 L CB 1.088 43.321 42.059 0.289 0.000 1.236 465 L HN 0.659 nan 8.230 nan 0.000 0.415 466 I N 5.565 126.190 120.570 0.092 0.000 2.436 466 I HA 0.580 4.750 4.170 -0.000 0.000 0.289 466 I C -0.629 175.714 176.117 0.377 0.000 1.010 466 I CA -0.329 61.054 61.300 0.137 0.000 1.098 466 I CB 1.804 39.815 38.000 0.019 0.000 1.266 466 I HN 0.761 nan 8.210 nan 0.000 0.434 467 Q N 4.272 124.295 119.800 0.372 0.000 2.534 467 Q HA 0.506 4.846 4.340 -0.000 0.000 0.290 467 Q C -0.599 175.508 176.000 0.179 0.000 0.991 467 Q CA -0.919 55.050 55.803 0.276 0.000 0.783 467 Q CB 1.593 30.428 28.738 0.161 0.000 1.470 467 Q HN 0.489 nan 8.270 nan 0.000 0.406 468 N N -0.972 117.714 118.700 -0.022 0.000 2.800 468 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 468 N C -1.082 174.416 175.510 -0.020 0.000 1.078 468 N CA 1.492 54.516 53.050 -0.044 0.000 0.804 468 N CB -1.800 36.697 38.487 0.017 0.000 1.135 468 N HN 0.641 nan 8.380 nan 0.000 0.565 469 F N 0.358 120.312 119.950 0.007 0.000 2.379 469 F HA 0.736 5.263 4.527 -0.000 0.000 0.332 469 F C 0.769 176.657 175.800 0.147 0.000 1.096 469 F CA -1.166 56.781 58.000 -0.088 0.000 1.105 469 F CB 0.878 39.651 39.000 -0.379 0.000 1.189 469 F HN -0.026 nan 8.300 nan 0.000 0.515 470 M N 1.657 121.453 119.600 0.327 0.000 2.470 470 M HA 0.587 5.067 4.480 -0.000 0.000 0.285 470 M C -3.106 173.492 176.300 0.495 0.000 1.213 470 M CA -2.027 53.543 55.300 0.449 0.000 0.901 470 M CB 2.462 35.243 32.600 0.302 0.000 1.718 470 M HN 0.264 nan 8.290 nan 0.000 0.469 471 P HA 0.094 nan 4.420 nan 0.000 0.302 471 P C -0.189 177.337 177.300 0.377 0.000 1.301 471 P CA 0.121 63.435 63.100 0.356 0.000 0.745 471 P CB 0.291 32.113 31.700 0.205 0.000 1.331 472 E N -1.190 118.969 120.200 -0.068 0.000 2.385 472 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 472 E C -0.436 176.231 176.600 0.111 0.000 1.013 472 E CA 0.120 56.359 56.400 -0.268 0.000 0.866 472 E CB -0.434 28.566 29.700 -1.167 0.000 0.832 472 E HN 0.218 nan 8.360 nan 0.000 0.500 473 D N 1.829 122.272 120.400 0.070 0.000 2.382 473 D HA 0.201 4.841 4.640 -0.000 0.000 0.259 473 D C -0.413 175.912 176.300 0.041 0.000 1.224 473 D CA 0.582 54.604 54.000 0.037 0.000 0.894 473 D CB 1.062 41.874 40.800 0.021 0.000 1.127 473 D HN 0.257 nan 8.370 nan 0.000 0.487 474 I N 0.864 121.436 120.570 0.004 0.000 2.722 474 I HA 0.145 4.315 4.170 -0.000 0.000 0.295 474 I C -0.874 175.212 176.117 -0.051 0.000 1.161 474 I CA -0.443 60.816 61.300 -0.069 0.000 1.032 474 I CB 1.790 39.584 38.000 -0.343 0.000 1.244 474 I HN 0.071 nan 8.210 nan 0.000 0.421 475 S N 4.818 120.497 115.700 -0.035 0.000 2.475 475 S HA 0.672 5.142 4.470 -0.000 0.000 0.298 475 S C -0.861 173.683 174.600 -0.094 0.000 1.119 475 S CA -0.543 57.639 58.200 -0.029 0.000 1.085 475 S CB 1.827 65.046 63.200 0.032 0.000 1.028 475 S HN 0.330 nan 8.310 nan 0.000 0.489 476 V N 4.330 124.187 119.914 -0.096 0.000 2.540 476 V HA 0.588 4.707 4.120 -0.000 0.000 0.302 476 V C -0.394 175.555 176.094 -0.242 0.000 1.035 476 V CA -0.741 61.447 62.300 -0.185 0.000 0.873 476 V CB 1.557 33.293 31.823 -0.146 0.000 0.992 476 V HN 0.947 nan 8.190 nan 0.000 0.428 477 Q N 2.663 122.244 119.800 -0.366 0.000 2.416 477 Q HA 0.609 4.949 4.340 -0.000 0.000 0.281 477 Q C -2.137 173.623 176.000 -0.399 0.000 1.067 477 Q CA -0.940 54.661 55.803 -0.336 0.000 0.809 477 Q CB 2.472 31.052 28.738 -0.263 0.000 1.418 477 Q HN 0.568 nan 8.270 nan 0.000 0.411 478 W N 1.234 122.398 121.300 -0.227 0.000 2.606 478 W HA 0.659 5.319 4.660 -0.000 0.000 0.332 478 W C -1.143 175.383 176.519 0.012 0.000 1.052 478 W CA -0.470 56.823 57.345 -0.086 0.000 1.223 478 W CB 1.598 31.025 29.460 -0.055 0.000 1.383 478 W HN 0.519 nan 8.180 nan 0.000 0.524 479 L N 2.033 123.438 121.223 0.302 0.000 2.350 479 L HA 0.540 4.880 4.340 -0.000 0.000 0.260 479 L C -0.634 176.421 176.870 0.309 0.000 1.015 479 L CA -1.004 53.972 54.840 0.228 0.000 0.821 479 L CB 2.188 44.306 42.059 0.099 0.000 1.370 479 L HN 0.449 nan 8.230 nan 0.000 0.416 480 H N 2.511 121.630 119.070 0.082 0.000 3.083 480 H HA 0.246 4.802 4.556 -0.000 0.000 0.339 480 H C -0.706 174.593 175.328 -0.048 0.000 1.020 480 H CA -0.407 55.619 56.048 -0.038 0.000 1.360 480 H CB 1.311 31.069 29.762 -0.007 0.000 1.811 480 H HN 0.777 nan 8.280 nan 0.000 0.493 481 N N 3.563 122.056 118.700 -0.345 0.000 2.714 481 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 481 N C 0.260 175.708 175.510 -0.105 0.000 1.117 481 N CA 1.454 54.350 53.050 -0.257 0.000 0.719 481 N CB -0.808 37.500 38.487 -0.297 0.000 1.081 481 N HN 0.901 nan 8.380 nan 0.000 0.557 482 E N -1.848 118.320 120.200 -0.053 0.000 3.286 482 E HA -0.199 4.151 4.350 -0.000 0.000 0.292 482 E C -0.591 176.013 176.600 0.007 0.000 0.928 482 E CA 1.122 57.513 56.400 -0.014 0.000 0.982 482 E CB -1.158 28.529 29.700 -0.023 0.000 1.500 482 E HN 0.506 nan 8.360 nan 0.000 0.441 483 V N 0.664 120.591 119.914 0.020 0.000 2.483 483 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 483 V C 0.077 176.219 176.094 0.081 0.000 1.035 483 V CA -0.284 62.043 62.300 0.045 0.000 0.896 483 V CB 1.709 33.557 31.823 0.041 0.000 0.986 483 V HN 0.273 nan 8.190 nan 0.000 0.447 484 Q N 4.934 124.776 119.800 0.069 0.000 2.297 484 Q HA 0.393 4.733 4.340 -0.000 0.000 0.267 484 Q C -0.746 175.319 176.000 0.107 0.000 1.006 484 Q CA -0.231 55.616 55.803 0.074 0.000 0.896 484 Q CB 0.914 29.669 28.738 0.027 0.000 1.186 484 Q HN 0.842 nan 8.270 nan 0.000 0.392 485 L N 6.049 127.367 121.223 0.158 0.000 2.436 485 L HA 0.324 4.664 4.340 -0.000 0.000 0.265 485 L C -1.890 175.071 176.870 0.153 0.000 1.168 485 L CA -2.104 52.837 54.840 0.169 0.000 0.815 485 L CB 0.405 42.594 42.059 0.216 0.000 1.109 485 L HN 0.620 nan 8.230 nan 0.000 0.462 486 P HA -0.009 nan 4.420 nan 0.000 0.265 486 P C -0.124 177.221 177.300 0.075 0.000 1.193 486 P CA -0.100 63.045 63.100 0.075 0.000 0.765 486 P CB 0.478 32.205 31.700 0.044 0.000 0.823 487 D N 2.942 123.362 120.400 0.034 0.000 2.157 487 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 487 D C 1.834 177.981 176.300 -0.256 0.000 1.004 487 D CA 2.112 56.055 54.000 -0.094 0.000 0.854 487 D CB -0.586 40.176 40.800 -0.063 0.000 0.936 487 D HN 0.416 nan 8.370 nan 0.000 0.446 488 A N 0.588 123.333 122.820 -0.125 0.000 2.186 488 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 488 A C 2.048 179.566 177.584 -0.111 0.000 1.159 488 A CA 0.954 52.920 52.037 -0.118 0.000 0.680 488 A CB -0.239 18.725 19.000 -0.060 0.000 0.787 488 A HN 0.027 nan 8.150 nan 0.000 0.467 489 R N -0.135 120.320 120.500 -0.074 0.000 2.153 489 R HA -0.004 4.336 4.340 -0.000 0.000 0.218 489 R C 0.624 176.904 176.300 -0.033 0.000 1.072 489 R CA 1.049 57.130 56.100 -0.030 0.000 0.990 489 R CB -0.309 30.010 30.300 0.032 0.000 0.889 489 R HN 0.938 nan 8.270 nan 0.000 0.452 490 H N -2.855 116.194 119.070 -0.035 0.000 2.797 490 H HA 0.496 5.052 4.556 -0.000 0.000 0.362 490 H C -1.206 174.144 175.328 0.037 0.000 1.183 490 H CA -0.635 55.395 56.048 -0.029 0.000 1.197 490 H CB 1.894 31.679 29.762 0.038 0.000 1.835 490 H HN -0.204 nan 8.280 nan 0.000 0.567 491 S N 0.562 116.376 115.700 0.190 0.000 2.647 491 S HA 0.386 4.856 4.470 -0.000 0.000 0.300 491 S C -1.259 173.505 174.600 0.273 0.000 1.129 491 S CA -0.462 57.818 58.200 0.132 0.000 1.029 491 S CB 1.032 64.274 63.200 0.071 0.000 1.007 491 S HN 0.706 nan 8.310 nan 0.000 0.484 492 T N 3.773 118.480 114.554 0.256 0.000 2.792 492 T HA 0.508 4.857 4.350 -0.000 0.000 0.280 492 T C 0.325 175.131 174.700 0.176 0.000 0.990 492 T CA -0.565 61.691 62.100 0.259 0.000 0.960 492 T CB 1.384 70.410 68.868 0.264 0.000 0.939 492 T HN 0.807 nan 8.240 nan 0.000 0.439 493 T N 2.208 116.881 114.554 0.199 0.000 2.802 493 T HA 0.271 4.621 4.350 -0.000 0.000 0.305 493 T C 0.149 174.904 174.700 0.092 0.000 1.053 493 T CA -0.891 61.299 62.100 0.150 0.000 1.058 493 T CB 0.486 69.482 68.868 0.213 0.000 0.988 493 T HN 0.309 nan 8.240 nan 0.000 0.539 494 Q N 1.417 121.243 119.800 0.045 0.000 2.299 494 Q HA 0.327 4.667 4.340 -0.000 0.000 0.246 494 Q C -2.323 173.654 176.000 -0.038 0.000 0.935 494 Q CA -2.092 53.717 55.803 0.010 0.000 0.887 494 Q CB 0.581 29.318 28.738 -0.001 0.000 1.223 494 Q HN 0.537 nan 8.270 nan 0.000 0.439 495 P HA 0.062 nan 4.420 nan 0.000 0.264 495 P C -0.549 176.700 177.300 -0.086 0.000 1.183 495 P CA 0.531 63.601 63.100 -0.050 0.000 0.763 495 P CB 0.578 32.240 31.700 -0.063 0.000 0.807 496 R N 1.887 122.235 120.500 -0.254 0.000 2.795 496 R HA 0.382 4.722 4.340 -0.000 0.000 0.275 496 R C -0.303 175.955 176.300 -0.070 0.000 0.981 496 R CA -1.124 54.839 56.100 -0.229 0.000 0.917 496 R CB 1.674 31.638 30.300 -0.560 0.000 1.202 496 R HN 0.282 nan 8.270 nan 0.000 0.469 497 K N 1.793 122.215 120.400 0.036 0.000 2.368 497 K HA 0.066 4.386 4.320 -0.000 0.000 0.282 497 K C 0.378 177.045 176.600 0.111 0.000 1.035 497 K CA 0.189 56.418 56.287 -0.097 0.000 0.973 497 K CB 1.070 33.505 32.500 -0.109 0.000 0.957 497 K HN 0.740 nan 8.250 nan 0.000 0.474 498 T N -0.524 114.041 114.554 0.019 0.000 2.771 498 T HA 0.197 4.547 4.350 -0.000 0.000 0.290 498 T C 1.277 175.954 174.700 -0.039 0.000 1.005 498 T CA -0.517 61.611 62.100 0.046 0.000 0.944 498 T CB 0.770 69.621 68.868 -0.027 0.000 1.147 498 T HN 0.331 nan 8.240 nan 0.000 0.534 499 K N 0.391 120.764 120.400 -0.045 0.000 2.148 499 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 499 K C 1.711 178.274 176.600 -0.062 0.000 1.050 499 K CA 1.155 57.415 56.287 -0.045 0.000 0.942 499 K CB -0.902 31.573 32.500 -0.042 0.000 0.724 499 K HN 0.753 nan 8.250 nan 0.000 0.446 500 G N 0.100 108.854 108.800 -0.077 0.000 3.022 500 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.157 500 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.157 500 G C 1.065 175.888 174.900 -0.128 0.000 1.691 500 G CA -0.117 44.933 45.100 -0.083 0.000 1.079 500 G HN 0.128 nan 8.290 nan 0.000 0.549 501 S N -0.566 115.050 115.700 -0.140 0.000 2.497 501 S HA 0.266 4.736 4.470 -0.000 0.000 0.218 501 S C 1.323 175.714 174.600 -0.348 0.000 1.023 501 S CA 0.340 58.425 58.200 -0.192 0.000 0.913 501 S CB 0.129 63.268 63.200 -0.101 0.000 0.800 501 S HN 0.765 nan 8.310 nan 0.000 0.505 502 G N 0.481 109.107 108.800 -0.291 0.000 2.611 502 G HA2 0.513 4.473 3.960 -0.000 0.000 0.273 502 G HA3 0.513 4.473 3.960 -0.000 0.000 0.273 502 G C -0.663 173.877 174.900 -0.600 0.000 1.305 502 G CA -0.227 44.673 45.100 -0.333 0.000 1.010 502 G HN 0.239 nan 8.290 nan 0.000 0.509 503 F N -1.278 118.363 119.950 -0.514 0.000 2.598 503 F HA 0.696 5.223 4.527 -0.000 0.000 0.327 503 F C -0.147 175.216 175.800 -0.728 0.000 1.057 503 F CA -0.702 56.949 58.000 -0.581 0.000 0.957 503 F CB 2.331 40.958 39.000 -0.622 0.000 1.278 503 F HN 0.549 nan 8.300 nan 0.000 0.484 504 F N -0.075 119.752 119.950 -0.205 0.000 2.613 504 F HA 0.878 5.405 4.527 -0.000 0.000 0.310 504 F C -1.965 173.907 175.800 0.120 0.000 1.085 504 F CA -1.314 56.655 58.000 -0.051 0.000 0.945 504 F CB 1.305 40.238 39.000 -0.112 0.000 1.298 504 F HN 0.427 nan 8.300 nan 0.000 0.455 505 V N 2.977 123.051 119.914 0.267 0.000 3.049 505 V HA 0.657 4.777 4.120 -0.000 0.000 0.309 505 V C -1.923 174.259 176.094 0.146 0.000 1.148 505 V CA -1.036 61.358 62.300 0.156 0.000 0.990 505 V CB 2.421 34.370 31.823 0.210 0.000 1.039 505 V HN 0.815 nan 8.190 nan 0.000 0.430 506 F N 2.913 123.037 119.950 0.291 0.000 2.532 506 F HA 0.738 5.265 4.527 -0.000 0.000 0.321 506 F C 0.295 176.238 175.800 0.238 0.000 1.089 506 F CA -0.312 57.858 58.000 0.282 0.000 0.926 506 F CB 2.384 41.547 39.000 0.272 0.000 1.168 506 F HN 0.461 nan 8.300 nan 0.000 0.459 507 S N 3.191 119.186 115.700 0.492 0.000 2.538 507 S HA 0.591 5.061 4.470 -0.000 0.000 0.288 507 S C -1.140 173.766 174.600 0.509 0.000 1.108 507 S CA -0.673 57.807 58.200 0.468 0.000 0.971 507 S CB 1.196 64.661 63.200 0.443 0.000 1.041 507 S HN 0.724 nan 8.310 nan 0.000 0.483 508 R N 3.291 123.994 120.500 0.339 0.000 2.562 508 R HA 0.745 5.085 4.340 -0.000 0.000 0.298 508 R C -1.941 174.296 176.300 -0.104 0.000 0.961 508 R CA -0.738 55.436 56.100 0.123 0.000 0.881 508 R CB 1.231 31.571 30.300 0.066 0.000 1.159 508 R HN 0.511 nan 8.270 nan 0.000 0.450 509 L N 3.191 124.167 121.223 -0.412 0.000 2.504 509 L HA 0.362 4.702 4.340 -0.000 0.000 0.265 509 L C -1.144 175.441 176.870 -0.475 0.000 0.975 509 L CA -0.152 54.312 54.840 -0.627 0.000 0.864 509 L CB 1.953 43.127 42.059 -1.474 0.000 1.212 509 L HN 0.680 nan 8.230 nan 0.000 0.416 510 E N 3.798 123.826 120.200 -0.286 0.000 2.344 510 E HA 0.448 4.798 4.350 -0.000 0.000 0.270 510 E C -0.472 175.996 176.600 -0.221 0.000 1.021 510 E CA -0.228 56.044 56.400 -0.213 0.000 0.887 510 E CB 1.503 31.129 29.700 -0.123 0.000 0.997 510 E HN 0.529 nan 8.360 nan 0.000 0.429 511 V N 0.112 119.904 119.914 -0.204 0.000 2.815 511 V HA 0.622 4.742 4.120 -0.000 0.000 0.314 511 V C 0.171 176.309 176.094 0.073 0.000 1.064 511 V CA -0.915 61.298 62.300 -0.144 0.000 0.952 511 V CB 1.681 33.258 31.823 -0.411 0.000 1.020 511 V HN 0.749 nan 8.190 nan 0.000 0.439 512 T N 0.113 114.696 114.554 0.049 0.000 2.927 512 T HA 0.444 4.794 4.350 -0.000 0.000 0.281 512 T C 0.870 175.341 174.700 -0.382 0.000 0.998 512 T CA -0.057 62.019 62.100 -0.041 0.000 1.019 512 T CB 1.614 70.427 68.868 -0.093 0.000 1.061 512 T HN 0.903 nan 8.240 nan 0.000 0.518 513 R N 0.407 120.413 120.500 -0.824 0.000 2.120 513 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 513 R C 2.417 178.116 176.300 -1.002 0.000 1.123 513 R CA 1.454 56.517 56.100 -1.729 0.000 0.975 513 R CB -0.948 28.801 30.300 -0.919 0.000 0.866 513 R HN 0.818 nan 8.270 nan 0.000 0.446 514 A N 0.850 123.387 122.820 -0.471 0.000 1.933 514 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 514 A C 1.854 179.349 177.584 -0.149 0.000 1.175 514 A CA 1.572 53.459 52.037 -0.251 0.000 0.628 514 A CB -0.362 18.558 19.000 -0.134 0.000 0.814 514 A HN 0.512 nan 8.150 nan 0.000 0.444 515 E N -1.085 119.066 120.200 -0.082 0.000 2.047 515 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 515 E C 1.795 178.556 176.600 0.268 0.000 0.987 515 E CA 1.540 58.014 56.400 0.123 0.000 0.799 515 E CB -0.316 29.444 29.700 0.100 0.000 0.752 515 E HN 1.030 nan 8.360 nan 0.000 0.449 516 W N 1.466 122.922 121.300 0.260 0.000 2.770 516 W HA 0.153 4.813 4.660 -0.000 0.000 0.256 516 W C 1.246 177.868 176.519 0.172 0.000 1.291 516 W CA 0.161 57.683 57.345 0.295 0.000 1.396 516 W CB -0.082 29.577 29.460 0.332 0.000 1.114 516 W HN -0.090 nan 8.180 nan 0.000 0.637 517 E N 0.491 120.640 120.200 -0.086 0.000 2.112 517 E HA -0.223 4.127 4.350 -0.000 0.000 0.190 517 E C 2.264 178.892 176.600 0.046 0.000 0.979 517 E CA 1.064 57.455 56.400 -0.015 0.000 0.814 517 E CB -0.337 29.264 29.700 -0.166 0.000 0.762 517 E HN 0.267 nan 8.360 nan 0.000 0.460 518 Q N 1.379 121.203 119.800 0.040 0.000 2.020 518 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 518 Q C 0.358 176.384 176.000 0.044 0.000 0.982 518 Q CA 1.307 57.136 55.803 0.044 0.000 0.838 518 Q CB 0.234 29.004 28.738 0.054 0.000 0.899 518 Q HN -0.124 nan 8.270 nan 0.000 0.423 519 K N 0.856 121.319 120.400 0.104 0.000 2.619 519 K HA 0.100 4.420 4.320 -0.000 0.000 0.251 519 K C -1.909 174.781 176.600 0.150 0.000 0.987 519 K CA -0.207 56.109 56.287 0.047 0.000 0.844 519 K CB 1.488 33.883 32.500 -0.175 0.000 1.237 519 K HN -0.128 nan 8.250 nan 0.000 0.447 520 D N 3.615 124.120 120.400 0.175 0.000 2.845 520 D HA 0.113 4.753 4.640 -0.000 0.000 0.235 520 D C -1.126 175.275 176.300 0.167 0.000 1.158 520 D CA 0.277 54.440 54.000 0.273 0.000 0.990 520 D CB 0.103 41.072 40.800 0.282 0.000 1.094 520 D HN 0.576 nan 8.370 nan 0.000 0.486 521 E N 1.410 121.601 120.200 -0.015 0.000 2.349 521 E HA 0.243 4.593 4.350 -0.000 0.000 0.290 521 E C -1.536 174.983 176.600 -0.136 0.000 0.901 521 E CA -0.604 55.810 56.400 0.023 0.000 0.800 521 E CB 0.611 30.311 29.700 0.000 0.000 1.303 521 E HN -0.016 nan 8.360 nan 0.000 0.397 522 F N 4.066 124.153 119.950 0.227 0.000 2.520 522 F HA 0.507 5.034 4.527 -0.000 0.000 0.322 522 F C -0.029 175.913 175.800 0.236 0.000 1.103 522 F CA -0.964 57.206 58.000 0.283 0.000 0.926 522 F CB 1.261 40.430 39.000 0.282 0.000 1.154 522 F HN 0.295 nan 8.300 nan 0.000 0.453 523 I N 2.490 123.266 120.570 0.343 0.000 2.336 523 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 523 I C -0.277 175.800 176.117 -0.066 0.000 0.991 523 I CA -0.678 60.691 61.300 0.116 0.000 1.227 523 I CB 1.244 39.266 38.000 0.036 0.000 1.366 523 I HN 0.600 nan 8.210 nan 0.000 0.466 524 c N 7.998 126.365 118.600 -0.389 0.000 2.285 524 c HA 0.620 5.190 4.570 -0.000 0.000 0.335 524 c C 0.329 174.107 174.090 -0.520 0.000 1.267 524 c CA -0.446 55.339 56.329 -0.907 0.000 1.762 524 c CB 0.189 42.050 42.510 -1.082 0.000 2.365 524 c HN 0.920 nan 8.230 nan 0.000 0.527 525 R N 4.452 124.659 120.500 -0.489 0.000 2.480 525 R HA 0.702 5.042 4.340 -0.000 0.000 0.306 525 R C -0.849 175.276 176.300 -0.292 0.000 0.958 525 R CA -0.119 55.798 56.100 -0.306 0.000 0.861 525 R CB 1.395 31.566 30.300 -0.215 0.000 1.171 525 R HN 0.882 nan 8.270 nan 0.000 0.445 526 A N 4.098 126.780 122.820 -0.230 0.000 2.287 526 A HA 0.534 4.854 4.320 -0.000 0.000 0.317 526 A C -0.996 176.519 177.584 -0.116 0.000 1.220 526 A CA -0.657 51.259 52.037 -0.202 0.000 0.835 526 A CB 1.391 20.248 19.000 -0.238 0.000 1.180 526 A HN 0.483 nan 8.150 nan 0.000 0.500 527 V N 4.587 124.466 119.914 -0.059 0.000 2.394 527 V HA 0.472 4.592 4.120 -0.000 0.000 0.282 527 V C -0.110 176.035 176.094 0.085 0.000 1.031 527 V CA -0.247 62.078 62.300 0.042 0.000 0.881 527 V CB 1.004 32.915 31.823 0.147 0.000 0.982 527 V HN 0.944 nan 8.190 nan 0.000 0.451 528 H N 3.042 122.084 119.070 -0.046 0.000 3.086 528 H HA 0.204 4.760 4.556 -0.000 0.000 0.353 528 H C 0.701 175.934 175.328 -0.158 0.000 1.134 528 H CA -0.302 55.714 56.048 -0.053 0.000 1.248 528 H CB 2.284 31.963 29.762 -0.139 0.000 1.878 528 H HN 0.803 nan 8.280 nan 0.000 0.527 529 E N 3.197 123.129 120.200 -0.445 0.000 2.136 529 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 529 E C 0.951 177.431 176.600 -0.201 0.000 1.019 529 E CA 1.954 58.063 56.400 -0.485 0.000 0.819 529 E CB 0.080 29.697 29.700 -0.138 0.000 0.739 529 E HN 0.562 nan 8.360 nan 0.000 0.458 530 A N -0.018 122.920 122.820 0.196 0.000 2.308 530 A HA 0.480 4.800 4.320 -0.000 0.000 0.217 530 A C 0.791 178.415 177.584 0.067 0.000 1.216 530 A CA 0.379 52.497 52.037 0.136 0.000 0.864 530 A CB 0.203 19.330 19.000 0.211 0.000 0.902 530 A HN 0.279 nan 8.150 nan 0.000 0.499 531 A N 1.581 124.434 122.820 0.056 0.000 2.444 531 A HA 0.500 4.820 4.320 -0.000 0.000 0.287 531 A C 0.777 178.321 177.584 -0.065 0.000 1.195 531 A CA 0.364 52.385 52.037 -0.026 0.000 0.858 531 A CB -0.563 18.416 19.000 -0.035 0.000 1.117 531 A HN 0.843 nan 8.150 nan 0.000 0.521 532 S N 3.059 118.728 115.700 -0.052 0.000 2.617 532 S HA 0.695 5.165 4.470 -0.000 0.000 0.283 532 S C -1.509 173.061 174.600 -0.050 0.000 1.189 532 S CA -0.873 57.294 58.200 -0.055 0.000 1.036 532 S CB 1.373 64.549 63.200 -0.039 0.000 1.014 532 S HN 0.541 nan 8.310 nan 0.000 0.522 533 P HA 0.190 nan 4.420 nan 0.000 0.259 533 P C 0.584 177.850 177.300 -0.058 0.000 1.233 533 P CA 0.034 63.106 63.100 -0.047 0.000 0.827 533 P CB 0.173 31.854 31.700 -0.031 0.000 1.154 534 S N -0.528 115.138 115.700 -0.057 0.000 2.568 534 S HA 0.097 4.567 4.470 -0.000 0.000 0.232 534 S C 0.571 175.129 174.600 -0.069 0.000 0.975 534 S CA -0.376 57.796 58.200 -0.046 0.000 0.949 534 S CB -0.367 62.819 63.200 -0.024 0.000 0.829 534 S HN -0.025 nan 8.310 nan 0.000 0.479 535 Q N -0.260 119.462 119.800 -0.130 0.000 2.481 535 Q HA -0.143 4.197 4.340 -0.000 0.000 0.258 535 Q C -0.641 175.312 176.000 -0.079 0.000 0.961 535 Q CA 1.358 57.044 55.803 -0.195 0.000 1.121 535 Q CB -3.162 25.351 28.738 -0.374 0.000 1.503 535 Q HN 0.648 nan 8.270 nan 0.000 0.544 536 T N -0.220 114.300 114.554 -0.057 0.000 2.916 536 T HA 0.731 5.081 4.350 -0.000 0.000 0.298 536 T C -0.362 174.297 174.700 -0.069 0.000 1.031 536 T CA -0.477 61.596 62.100 -0.045 0.000 0.993 536 T CB 2.655 71.508 68.868 -0.024 0.000 1.045 536 T HN 0.038 nan 8.240 nan 0.000 0.454 537 V N 3.317 123.175 119.914 -0.094 0.000 2.888 537 V HA 0.704 4.824 4.120 -0.000 0.000 0.309 537 V C -0.902 175.105 176.094 -0.145 0.000 1.114 537 V CA -0.994 61.237 62.300 -0.115 0.000 0.940 537 V CB 2.103 33.847 31.823 -0.131 0.000 1.021 537 V HN 0.988 nan 8.190 nan 0.000 0.426 538 Q N 3.305 123.020 119.800 -0.142 0.000 2.456 538 Q HA 0.772 5.112 4.340 -0.000 0.000 0.284 538 Q C -1.648 174.258 176.000 -0.156 0.000 1.061 538 Q CA -1.251 54.454 55.803 -0.163 0.000 0.799 538 Q CB 3.129 31.788 28.738 -0.132 0.000 1.445 538 Q HN 0.511 nan 8.270 nan 0.000 0.411 539 R N 0.350 120.746 120.500 -0.174 0.000 2.628 539 R HA 0.725 5.065 4.340 -0.000 0.000 0.288 539 R C -1.180 175.071 176.300 -0.082 0.000 0.980 539 R CA -0.516 55.502 56.100 -0.135 0.000 0.891 539 R CB 2.335 32.531 30.300 -0.173 0.000 1.188 539 R HN 0.858 nan 8.270 nan 0.000 0.450 540 A N 1.754 124.556 122.820 -0.030 0.000 2.302 540 A HA 0.633 4.953 4.320 -0.000 0.000 0.285 540 A C -0.612 177.009 177.584 0.062 0.000 1.105 540 A CA -0.502 51.557 52.037 0.037 0.000 0.816 540 A CB 1.237 20.257 19.000 0.033 0.000 1.067 540 A HN 0.416 nan 8.150 nan 0.000 0.489 541 V N 1.403 121.409 119.914 0.153 0.000 2.932 541 V HA 0.646 4.766 4.120 -0.000 0.000 0.307 541 V C -0.463 175.770 176.094 0.231 0.000 1.147 541 V CA -0.300 62.094 62.300 0.157 0.000 0.951 541 V CB 2.455 34.379 31.823 0.168 0.000 1.031 541 V HN 0.999 nan 8.190 nan 0.000 0.426 542 S N 3.737 119.532 115.700 0.158 0.000 2.549 542 S HA 0.506 4.976 4.470 -0.000 0.000 0.297 542 S C 0.720 175.360 174.600 0.067 0.000 1.115 542 S CA -0.388 57.907 58.200 0.160 0.000 1.059 542 S CB 1.876 65.139 63.200 0.105 0.000 1.046 542 S HN 0.658 nan 8.310 nan 0.000 0.506 543 V N 2.451 122.368 119.914 0.004 0.000 2.307 543 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 543 V C 0.892 176.863 176.094 -0.205 0.000 1.045 543 V CA 1.549 63.705 62.300 -0.239 0.000 1.024 543 V CB -0.411 31.017 31.823 -0.658 0.000 0.651 543 V HN 0.664 nan 8.190 nan 0.000 0.449 544 N N 0.000 118.623 118.700 -0.129 0.000 1.763 544 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 544 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 544 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667