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_E 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 0.000 176.014 176.094 -0.134 0.000 1.182 336 V CA 0.000 62.214 62.300 -0.144 0.000 1.235 336 V CB 0.000 31.678 31.823 -0.242 0.000 1.184 337 S N 2.361 117.972 115.700 -0.149 0.000 2.569 337 S HA 0.997 5.467 4.470 -0.000 0.000 0.280 337 S C -0.594 173.755 174.600 -0.418 0.000 1.111 337 S CA -0.255 57.779 58.200 -0.276 0.000 0.887 337 S CB 2.498 65.543 63.200 -0.258 0.000 1.095 337 S HN 2.085 nan 8.310 nan 0.000 0.476 338 A N 1.743 124.211 122.820 -0.587 0.000 2.359 338 A HA 0.781 5.101 4.320 -0.000 0.000 0.303 338 A C -1.685 175.524 177.584 -0.625 0.000 1.066 338 A CA -0.744 51.011 52.037 -0.470 0.000 0.730 338 A CB 0.644 19.504 19.000 -0.235 0.000 1.211 338 A HN 0.801 nan 8.150 nan 0.000 0.439 339 Y N 1.312 121.616 120.300 0.007 0.000 2.462 339 Y HA 0.666 5.216 4.550 -0.000 0.000 0.346 339 Y C -0.430 175.491 175.900 0.034 0.000 0.976 339 Y CA -1.094 57.019 58.100 0.022 0.000 1.044 339 Y CB 2.163 40.639 38.460 0.026 0.000 1.230 339 Y HN 0.567 nan 8.280 nan 0.000 0.455 340 L N 3.409 124.749 121.223 0.195 0.000 2.349 340 L HA 0.672 5.012 4.340 -0.000 0.000 0.278 340 L C -0.133 176.844 176.870 0.179 0.000 0.996 340 L CA -0.495 54.451 54.840 0.178 0.000 0.825 340 L CB 1.359 43.511 42.059 0.154 0.000 1.243 340 L HN 0.735 nan 8.230 nan 0.000 0.412 341 S N 4.829 120.623 115.700 0.157 0.000 2.730 341 S HA 0.769 5.239 4.470 -0.000 0.000 0.284 341 S C 0.110 174.748 174.600 0.062 0.000 1.153 341 S CA -0.769 57.488 58.200 0.094 0.000 0.995 341 S CB 1.431 64.658 63.200 0.045 0.000 1.058 341 S HN 0.692 nan 8.310 nan 0.000 0.552 342 R N 0.061 120.564 120.500 0.005 0.000 2.782 342 R HA 0.571 4.911 4.340 -0.000 0.000 0.258 342 R C -2.743 173.373 176.300 -0.307 0.000 1.055 342 R CA -2.274 53.754 56.100 -0.120 0.000 1.065 342 R CB 0.433 30.786 30.300 0.088 0.000 1.172 342 R HN 0.453 nan 8.270 nan 0.000 0.510 343 P HA -0.005 nan 4.420 nan 0.000 0.271 343 P C -0.644 176.469 177.300 -0.311 0.000 1.216 343 P CA -0.212 62.558 63.100 -0.550 0.000 0.776 343 P CB 0.810 31.975 31.700 -0.891 0.000 0.881 344 S N 3.126 118.703 115.700 -0.205 0.000 2.564 344 S HA 0.195 4.665 4.470 -0.000 0.000 0.278 344 S C -1.693 172.848 174.600 -0.099 0.000 1.333 344 S CA -0.753 57.395 58.200 -0.087 0.000 1.048 344 S CB 0.309 63.509 63.200 -0.000 0.000 0.900 344 S HN 0.224 nan 8.310 nan 0.000 0.505 345 P HA -0.107 nan 4.420 nan 0.000 0.216 345 P C 1.195 178.598 177.300 0.172 0.000 1.150 345 P CA 0.852 64.021 63.100 0.115 0.000 0.843 345 P CB -0.108 31.727 31.700 0.225 0.000 0.787 346 F N 1.236 121.196 119.950 0.016 0.000 2.091 346 F HA -0.231 4.296 4.527 0.000 0.000 0.299 346 F C 1.659 177.432 175.800 -0.045 0.000 1.103 346 F CA 1.844 59.848 58.000 0.006 0.000 1.228 346 F CB -0.871 38.126 39.000 -0.006 0.000 0.984 346 F HN -0.133 nan 8.300 nan 0.000 0.477 347 D N 0.053 120.343 120.400 -0.183 0.000 2.117 347 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 347 D C 2.270 178.353 176.300 -0.362 0.000 0.982 347 D CA 1.199 55.004 54.000 -0.324 0.000 0.828 347 D CB -0.648 40.020 40.800 -0.220 0.000 0.967 347 D HN 0.308 nan 8.370 nan 0.000 0.464 348 L N -0.592 120.382 121.223 -0.415 0.000 2.027 348 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 348 L C 1.821 178.369 176.870 -0.538 0.000 1.074 348 L CA 1.693 56.177 54.840 -0.592 0.000 0.745 348 L CB -0.441 41.055 42.059 -0.938 0.000 0.898 348 L HN -0.030 nan 8.230 nan 0.000 0.433 349 F N -2.194 117.683 119.950 -0.122 0.000 2.559 349 F HA 0.102 4.629 4.527 -0.000 0.000 0.286 349 F C 1.967 177.695 175.800 -0.120 0.000 1.108 349 F CA -0.149 57.798 58.000 -0.088 0.000 1.436 349 F CB 0.051 39.024 39.000 -0.045 0.000 1.130 349 F HN -0.088 nan 8.300 nan 0.000 0.584 350 I N 0.134 120.679 120.570 -0.041 0.000 2.522 350 I HA 0.014 4.184 4.170 -0.000 0.000 0.240 350 I C 2.138 178.084 176.117 -0.286 0.000 1.078 350 I CA 1.003 62.216 61.300 -0.145 0.000 1.422 350 I CB -1.252 36.662 38.000 -0.144 0.000 1.188 350 I HN 0.023 nan 8.210 nan 0.000 0.442 351 R N 1.162 121.339 120.500 -0.539 0.000 2.148 351 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 351 R C 0.305 176.455 176.300 -0.249 0.000 1.088 351 R CA 0.263 56.116 56.100 -0.411 0.000 0.985 351 R CB -0.065 29.926 30.300 -0.516 0.000 0.880 351 R HN 0.267 nan 8.270 nan 0.000 0.451 352 K N 0.546 120.803 120.400 -0.239 0.000 3.071 352 K HA -0.125 4.195 4.320 -0.000 0.000 0.265 352 K C -0.929 175.568 176.600 -0.172 0.000 1.060 352 K CA 0.863 57.044 56.287 -0.177 0.000 0.767 352 K CB -1.357 31.077 32.500 -0.109 0.000 1.241 352 K HN 0.350 nan 8.250 nan 0.000 0.486 353 S N -0.879 114.695 115.700 -0.211 0.000 2.293 353 S HA 0.338 4.808 4.470 -0.000 0.000 0.154 353 S C -2.370 172.089 174.600 -0.235 0.000 1.602 353 S CA -1.285 56.801 58.200 -0.191 0.000 1.260 353 S CB 1.378 64.486 63.200 -0.154 0.000 1.270 353 S HN -0.060 nan 8.310 nan 0.000 0.416 354 P HA 0.388 nan 4.420 nan 0.000 0.275 354 P C -0.124 176.955 177.300 -0.369 0.000 1.227 354 P CA 0.173 63.054 63.100 -0.366 0.000 0.781 354 P CB 1.244 32.666 31.700 -0.463 0.000 0.906 355 T N 0.129 114.452 114.554 -0.384 0.000 2.896 355 T HA 0.778 5.127 4.350 -0.000 0.000 0.297 355 T C -0.073 174.374 174.700 -0.421 0.000 1.108 355 T CA -0.893 60.978 62.100 -0.381 0.000 1.004 355 T CB 1.160 69.872 68.868 -0.260 0.000 1.159 355 T HN 0.432 nan 8.240 nan 0.000 0.499 356 I N -0.965 119.343 120.570 -0.437 0.000 2.646 356 I HA 0.818 4.988 4.170 -0.000 0.000 0.299 356 I C -1.148 174.901 176.117 -0.114 0.000 1.036 356 I CA -0.907 60.211 61.300 -0.304 0.000 1.074 356 I CB 2.586 40.392 38.000 -0.323 0.000 1.258 356 I HN 0.617 nan 8.210 nan 0.000 0.430 357 T N 4.195 118.801 114.554 0.086 0.000 2.841 357 T HA 0.273 4.623 4.350 -0.000 0.000 0.285 357 T C -0.885 173.997 174.700 0.304 0.000 0.991 357 T CA -0.320 61.905 62.100 0.209 0.000 0.966 357 T CB 1.132 70.058 68.868 0.098 0.000 0.962 357 T HN 0.755 nan 8.240 nan 0.000 0.438 358 c N 5.223 124.050 118.600 0.378 0.000 2.325 358 c HA 0.724 5.294 4.570 -0.000 0.000 0.347 358 c C -0.146 174.015 174.090 0.118 0.000 1.263 358 c CA -0.717 55.702 56.329 0.150 0.000 1.806 358 c CB -1.363 41.068 42.510 -0.131 0.000 2.405 358 c HN 0.795 nan 8.230 nan 0.000 0.537 359 L N 7.615 128.916 121.223 0.130 0.000 2.313 359 L HA 0.728 5.068 4.340 -0.000 0.000 0.283 359 L C -0.702 176.234 176.870 0.109 0.000 1.013 359 L CA 0.113 55.043 54.840 0.149 0.000 0.816 359 L CB 1.572 43.767 42.059 0.226 0.000 1.236 359 L HN 0.474 nan 8.230 nan 0.000 0.419 360 V N 6.178 126.135 119.914 0.072 0.000 2.378 360 V HA 0.427 4.547 4.120 -0.000 0.000 0.288 360 V C -0.486 175.643 176.094 0.058 0.000 1.016 360 V CA -0.637 61.678 62.300 0.026 0.000 0.840 360 V CB 1.799 33.630 31.823 0.013 0.000 0.994 360 V HN 0.517 nan 8.190 nan 0.000 0.431 361 V N 3.917 123.864 119.914 0.053 0.000 2.311 361 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 361 V C -0.300 175.811 176.094 0.029 0.000 1.022 361 V CA -0.403 61.941 62.300 0.073 0.000 0.830 361 V CB 1.470 33.377 31.823 0.140 0.000 1.012 361 V HN 0.860 nan 8.190 nan 0.000 0.452 362 D N 4.220 124.642 120.400 0.036 0.000 2.412 362 D HA 0.347 4.987 4.640 -0.000 0.000 0.224 362 D C 0.951 177.267 176.300 0.027 0.000 1.093 362 D CA -0.285 53.727 54.000 0.021 0.000 0.850 362 D CB 1.372 42.222 40.800 0.083 0.000 1.046 362 D HN 0.370 nan 8.370 nan 0.000 0.507 363 L N 1.999 123.226 121.223 0.007 0.000 2.275 363 L HA 0.088 4.428 4.340 -0.000 0.000 0.215 363 L C 1.007 177.885 176.870 0.014 0.000 1.119 363 L CA 0.585 55.433 54.840 0.013 0.000 0.790 363 L CB -0.139 41.923 42.059 0.005 0.000 0.919 363 L HN 0.402 nan 8.230 nan 0.000 0.443 364 A N 0.059 122.888 122.820 0.015 0.000 3.216 364 A HA 0.512 4.832 4.320 -0.000 0.000 0.321 364 A C -2.441 175.173 177.584 0.050 0.000 1.042 364 A CA -1.009 51.040 52.037 0.020 0.000 0.838 364 A CB -0.155 18.846 19.000 0.002 0.000 1.136 364 A HN -0.093 nan 8.150 nan 0.000 0.483 365 P HA 0.197 nan 4.420 nan 0.000 0.262 365 P C 0.258 177.617 177.300 0.098 0.000 1.182 365 P CA 0.639 63.806 63.100 0.111 0.000 0.761 365 P CB 0.887 32.634 31.700 0.078 0.000 0.795 366 S N 1.458 117.245 115.700 0.146 0.000 2.638 366 S HA 0.519 4.989 4.470 -0.000 0.000 0.302 366 S C -0.440 174.229 174.600 0.115 0.000 1.096 366 S CA -1.163 57.107 58.200 0.117 0.000 0.953 366 S CB 1.265 64.528 63.200 0.106 0.000 1.107 366 S HN 0.428 nan 8.310 nan 0.000 0.503 367 K N 0.620 121.085 120.400 0.108 0.000 2.511 367 K HA 0.470 4.790 4.320 -0.000 0.000 0.280 367 K C 0.497 177.125 176.600 0.047 0.000 1.008 367 K CA 0.231 56.561 56.287 0.071 0.000 1.050 367 K CB -0.825 31.715 32.500 0.066 0.000 0.889 367 K HN 1.498 nan 8.250 nan 0.000 0.484 368 G N 1.491 110.272 108.800 -0.032 0.000 2.465 368 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.681 368 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.681 368 G C -1.067 173.746 174.900 -0.144 0.000 1.340 368 G CA -0.893 44.141 45.100 -0.110 0.000 0.884 368 G HN 0.603 nan 8.290 nan 0.000 0.650 369 T N 0.746 115.214 114.554 -0.143 0.000 2.829 369 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 369 T C 0.738 175.347 174.700 -0.152 0.000 0.990 369 T CA -0.439 61.591 62.100 -0.117 0.000 1.028 369 T CB 1.724 70.551 68.868 -0.069 0.000 0.951 369 T HN 0.879 nan 8.240 nan 0.000 0.460 370 V N 4.236 124.079 119.914 -0.117 0.000 2.649 370 V HA 0.265 4.385 4.120 -0.000 0.000 0.292 370 V C 0.056 176.125 176.094 -0.041 0.000 1.055 370 V CA -0.531 61.726 62.300 -0.071 0.000 1.023 370 V CB 1.021 32.853 31.823 0.014 0.000 0.992 370 V HN 0.731 nan 8.190 nan 0.000 0.480 371 Q N 4.421 124.198 119.800 -0.039 0.000 2.331 371 Q HA 0.597 4.937 4.340 -0.000 0.000 0.267 371 Q C -1.167 174.797 176.000 -0.060 0.000 1.006 371 Q CA -0.412 55.368 55.803 -0.039 0.000 0.818 371 Q CB 2.653 31.367 28.738 -0.040 0.000 1.276 371 Q HN 0.621 nan 8.270 nan 0.000 0.450 372 L N 2.240 123.421 121.223 -0.070 0.000 2.316 372 L HA 0.494 4.834 4.340 -0.000 0.000 0.280 372 L C -0.383 176.376 176.870 -0.185 0.000 1.006 372 L CA -0.394 54.347 54.840 -0.165 0.000 0.836 372 L CB 1.770 43.734 42.059 -0.159 0.000 1.221 372 L HN 0.437 nan 8.230 nan 0.000 0.418 373 T N 0.587 114.997 114.554 -0.241 0.000 2.792 373 T HA 0.430 4.780 4.350 -0.000 0.000 0.280 373 T C -0.904 173.682 174.700 -0.189 0.000 0.990 373 T CA -0.471 61.553 62.100 -0.126 0.000 0.960 373 T CB 0.895 69.735 68.868 -0.046 0.000 0.939 373 T HN 0.274 nan 8.240 nan 0.000 0.439 374 W N 2.210 123.541 121.300 0.051 0.000 2.496 374 W HA 0.607 5.267 4.660 -0.000 0.000 0.327 374 W C 0.514 177.075 176.519 0.070 0.000 1.086 374 W CA -0.394 56.993 57.345 0.071 0.000 1.222 374 W CB 1.502 31.010 29.460 0.079 0.000 1.304 374 W HN 0.769 nan 8.180 nan 0.000 0.547 375 S N 1.895 117.823 115.700 0.380 0.000 2.565 375 S HA 0.652 5.122 4.470 -0.000 0.000 0.269 375 S C -1.024 173.694 174.600 0.196 0.000 1.153 375 S CA -1.332 57.000 58.200 0.220 0.000 0.835 375 S CB 1.767 65.037 63.200 0.116 0.000 1.122 375 S HN 0.529 nan 8.310 nan 0.000 0.462 376 R N 0.145 120.682 120.500 0.062 0.000 2.596 376 R HA 0.717 5.057 4.340 -0.000 0.000 0.267 376 R C 1.253 177.509 176.300 -0.073 0.000 1.026 376 R CA -0.312 55.727 56.100 -0.101 0.000 1.087 376 R CB 1.182 31.364 30.300 -0.196 0.000 1.132 376 R HN 0.845 nan 8.270 nan 0.000 0.531 377 A N 0.701 123.450 122.820 -0.118 0.000 1.970 377 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 377 A C 1.939 179.479 177.584 -0.073 0.000 1.170 377 A CA 1.545 53.537 52.037 -0.075 0.000 0.645 377 A CB -0.366 18.588 19.000 -0.077 0.000 0.816 377 A HN 0.776 nan 8.150 nan 0.000 0.447 378 S N -1.514 114.125 115.700 -0.102 0.000 2.474 378 S HA 0.271 4.741 4.470 -0.000 0.000 0.235 378 S C 1.568 176.137 174.600 -0.052 0.000 0.997 378 S CA 1.225 59.379 58.200 -0.077 0.000 0.949 378 S CB -0.548 62.596 63.200 -0.094 0.000 0.766 378 S HN 1.902 nan 8.310 nan 0.000 0.517 379 G N 0.883 109.655 108.800 -0.046 0.000 2.159 379 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 379 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 379 G C 0.007 174.896 174.900 -0.019 0.000 0.977 379 G CA 0.368 45.454 45.100 -0.023 0.000 0.652 379 G HN 0.611 nan 8.290 nan 0.000 0.531 380 K N 0.553 120.935 120.400 -0.030 0.000 2.102 380 K HA 0.489 4.808 4.320 -0.000 0.000 0.244 380 K C -2.339 174.258 176.600 -0.004 0.000 1.021 380 K CA -1.692 54.583 56.287 -0.020 0.000 0.913 380 K CB 0.557 33.040 32.500 -0.029 0.000 1.062 380 K HN 0.017 nan 8.250 nan 0.000 0.485 381 P HA 0.005 nan 4.420 nan 0.000 0.276 381 P C -0.789 176.518 177.300 0.011 0.000 1.230 381 P CA -0.480 62.619 63.100 -0.002 0.000 0.776 381 P CB 0.644 32.332 31.700 -0.021 0.000 0.888 382 V N 0.797 120.725 119.914 0.023 0.000 2.716 382 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 382 V C 0.235 176.283 176.094 -0.077 0.000 1.053 382 V CA -0.720 61.598 62.300 0.030 0.000 0.984 382 V CB 0.751 32.637 31.823 0.104 0.000 1.021 382 V HN 0.434 nan 8.190 nan 0.000 0.467 383 Q N 0.933 120.663 119.800 -0.116 0.000 2.414 383 Q HA 0.313 4.653 4.340 -0.000 0.000 0.206 383 Q C -0.410 175.467 176.000 -0.205 0.000 1.058 383 Q CA -0.586 55.100 55.803 -0.195 0.000 1.025 383 Q CB 0.300 28.953 28.738 -0.140 0.000 1.196 383 Q HN 0.783 nan 8.270 nan 0.000 0.586 384 H N 0.667 119.713 119.070 -0.040 0.000 2.878 384 H HA 0.081 4.637 4.556 -0.000 0.000 0.290 384 H C 0.057 175.350 175.328 -0.059 0.000 1.065 384 H CA -0.109 55.924 56.048 -0.025 0.000 1.477 384 H CB 0.325 30.080 29.762 -0.013 0.000 1.484 384 H HN 0.556 nan 8.280 nan 0.000 0.504 385 S N 2.587 118.336 115.700 0.083 0.000 2.669 385 S HA 0.416 4.886 4.470 -0.000 0.000 0.270 385 S C 0.240 174.881 174.600 0.069 0.000 1.225 385 S CA -0.788 57.418 58.200 0.010 0.000 0.991 385 S CB 1.454 64.677 63.200 0.037 0.000 0.987 385 S HN 0.478 nan 8.310 nan 0.000 0.552 386 T N 1.434 116.021 114.554 0.055 0.000 2.809 386 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 386 T C -0.371 174.381 174.700 0.086 0.000 0.992 386 T CA -0.567 61.565 62.100 0.054 0.000 0.957 386 T CB 0.935 69.815 68.868 0.020 0.000 0.942 386 T HN 0.640 nan 8.240 nan 0.000 0.439 387 R N 2.591 123.139 120.500 0.080 0.000 2.474 387 R HA 0.593 4.933 4.340 -0.000 0.000 0.295 387 R C -0.734 175.601 176.300 0.057 0.000 0.980 387 R CA -0.730 55.420 56.100 0.084 0.000 0.934 387 R CB 0.854 31.199 30.300 0.075 0.000 1.101 387 R HN 0.573 nan 8.270 nan 0.000 0.469 388 K N 3.131 123.565 120.400 0.058 0.000 2.513 388 K HA 0.244 4.564 4.320 -0.000 0.000 0.251 388 K C -1.577 175.048 176.600 0.043 0.000 0.939 388 K CA -0.527 55.786 56.287 0.044 0.000 0.793 388 K CB 1.845 34.370 32.500 0.041 0.000 1.241 388 K HN 0.640 nan 8.250 nan 0.000 0.431 389 E N 2.752 122.973 120.200 0.034 0.000 2.222 389 E HA 0.225 4.575 4.350 -0.000 0.000 0.267 389 E C -1.483 175.135 176.600 0.029 0.000 0.884 389 E CA -0.778 55.642 56.400 0.034 0.000 0.764 389 E CB 2.474 32.191 29.700 0.028 0.000 1.169 389 E HN 0.513 nan 8.360 nan 0.000 0.413 390 E N 3.205 123.424 120.200 0.032 0.000 2.317 390 E HA 0.117 4.467 4.350 -0.000 0.000 0.270 390 E C -1.340 175.277 176.600 0.029 0.000 0.899 390 E CA -0.732 55.685 56.400 0.027 0.000 0.814 390 E CB 0.934 30.649 29.700 0.026 0.000 1.296 390 E HN 0.373 nan 8.360 nan 0.000 0.404 391 K N 3.638 124.053 120.400 0.025 0.000 2.379 391 K HA 0.208 4.528 4.320 -0.000 0.000 0.284 391 K C 0.050 176.664 176.600 0.022 0.000 1.044 391 K CA -0.593 55.709 56.287 0.026 0.000 0.974 391 K CB 0.947 33.460 32.500 0.023 0.000 0.962 391 K HN 0.304 nan 8.250 nan 0.000 0.474 392 Q N 2.244 122.059 119.800 0.024 0.000 2.237 392 Q HA 0.099 4.439 4.340 -0.000 0.000 0.219 392 Q C 1.016 177.026 176.000 0.017 0.000 0.999 392 Q CA -0.256 55.559 55.803 0.020 0.000 0.959 392 Q CB 0.860 29.612 28.738 0.023 0.000 1.173 392 Q HN 0.701 nan 8.270 nan 0.000 0.527 393 R N 0.849 121.357 120.500 0.014 0.000 2.115 393 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 393 R C 1.093 177.400 176.300 0.011 0.000 1.111 393 R CA 1.647 57.754 56.100 0.011 0.000 0.976 393 R CB 0.073 30.378 30.300 0.009 0.000 0.870 393 R HN 0.620 nan 8.270 nan 0.000 0.445 394 N N -0.989 117.719 118.700 0.013 0.000 2.461 394 N HA 0.050 4.790 4.740 -0.000 0.000 0.188 394 N C 0.894 176.413 175.510 0.014 0.000 1.134 394 N CA 0.926 53.984 53.050 0.013 0.000 0.878 394 N CB 0.621 39.116 38.487 0.014 0.000 0.972 394 N HN 0.304 nan 8.380 nan 0.000 0.456 395 G N -1.523 107.287 108.800 0.017 0.000 2.176 395 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 395 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 395 G C -0.020 174.895 174.900 0.024 0.000 0.986 395 G CA 0.284 45.395 45.100 0.019 0.000 0.643 395 G HN 0.441 nan 8.290 nan 0.000 0.522 396 T N 1.348 115.918 114.554 0.026 0.000 2.870 396 T HA 0.455 4.805 4.350 -0.000 0.000 0.300 396 T C 0.164 174.886 174.700 0.038 0.000 0.989 396 T CA 0.138 62.257 62.100 0.033 0.000 1.139 396 T CB 1.655 70.543 68.868 0.034 0.000 0.920 396 T HN 0.623 nan 8.240 nan 0.000 0.537 397 L N 4.799 126.050 121.223 0.047 0.000 2.260 397 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 397 L C 0.068 176.972 176.870 0.056 0.000 1.057 397 L CA 0.132 55.002 54.840 0.051 0.000 0.811 397 L CB 0.646 42.742 42.059 0.061 0.000 1.184 397 L HN 0.555 nan 8.230 nan 0.000 0.429 398 T N 4.909 119.494 114.554 0.052 0.000 2.744 398 T HA 0.542 4.892 4.350 -0.000 0.000 0.291 398 T C -0.436 174.298 174.700 0.057 0.000 0.957 398 T CA -0.362 61.774 62.100 0.059 0.000 1.002 398 T CB 1.082 69.983 68.868 0.056 0.000 0.919 398 T HN 0.350 nan 8.240 nan 0.000 0.468 399 V N 4.531 124.482 119.914 0.061 0.000 2.444 399 V HA 0.608 4.728 4.120 -0.000 0.000 0.294 399 V C 0.382 176.514 176.094 0.064 0.000 1.022 399 V CA -0.898 61.435 62.300 0.056 0.000 0.850 399 V CB 1.561 33.413 31.823 0.049 0.000 0.992 399 V HN 1.085 nan 8.190 nan 0.000 0.426 400 T N 0.902 115.499 114.554 0.071 0.000 2.887 400 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 400 T C -0.435 174.336 174.700 0.118 0.000 1.021 400 T CA -0.766 61.390 62.100 0.094 0.000 1.000 400 T CB 1.913 70.835 68.868 0.090 0.000 1.034 400 T HN 0.541 nan 8.240 nan 0.000 0.467 401 S N 0.998 116.809 115.700 0.184 0.000 2.561 401 S HA 0.595 5.065 4.470 -0.000 0.000 0.303 401 S C -0.735 174.081 174.600 0.360 0.000 1.110 401 S CA -0.567 57.806 58.200 0.290 0.000 1.034 401 S CB 0.992 64.432 63.200 0.399 0.000 1.010 401 S HN 0.839 nan 8.310 nan 0.000 0.482 402 T N 5.308 119.969 114.554 0.178 0.000 2.756 402 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 402 T C -0.768 173.826 174.700 -0.177 0.000 0.985 402 T CA -0.322 61.788 62.100 0.016 0.000 0.955 402 T CB 0.729 69.585 68.868 -0.019 0.000 0.930 402 T HN 0.513 nan 8.240 nan 0.000 0.451 403 L N 7.034 127.964 121.223 -0.489 0.000 2.287 403 L HA 0.555 4.895 4.340 -0.000 0.000 0.287 403 L C -2.682 173.864 176.870 -0.540 0.000 1.022 403 L CA -2.279 52.120 54.840 -0.735 0.000 0.814 403 L CB 1.113 42.208 42.059 -1.607 0.000 1.217 403 L HN 0.274 nan 8.230 nan 0.000 0.420 404 P HA 0.236 nan 4.420 nan 0.000 0.276 404 P C -1.154 175.947 177.300 -0.331 0.000 1.235 404 P CA -0.192 62.724 63.100 -0.305 0.000 0.772 404 P CB 1.106 32.689 31.700 -0.195 0.000 0.871 405 V N 0.750 120.452 119.914 -0.353 0.000 2.919 405 V HA 0.885 5.005 4.120 -0.000 0.000 0.316 405 V C 0.340 176.351 176.094 -0.137 0.000 1.077 405 V CA -1.022 61.097 62.300 -0.302 0.000 0.977 405 V CB 1.506 33.004 31.823 -0.543 0.000 1.039 405 V HN 0.589 nan 8.190 nan 0.000 0.441 406 G N 1.332 110.133 108.800 0.001 0.000 2.442 406 G HA2 0.412 4.372 3.960 -0.000 0.000 0.249 406 G HA3 0.412 4.372 3.960 -0.000 0.000 0.249 406 G C 0.633 175.562 174.900 0.048 0.000 1.263 406 G CA 0.435 45.547 45.100 0.021 0.000 0.846 406 G HN 0.978 nan 8.290 nan 0.000 0.555 407 T N 1.938 116.494 114.554 0.003 0.000 2.777 407 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 407 T C 2.605 177.350 174.700 0.076 0.000 1.040 407 T CA 0.778 62.880 62.100 0.004 0.000 1.141 407 T CB -0.048 68.795 68.868 -0.042 0.000 0.868 407 T HN 0.344 nan 8.240 nan 0.000 0.444 408 R N 1.342 121.880 120.500 0.064 0.000 2.073 408 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 408 R C 2.054 178.406 176.300 0.086 0.000 1.120 408 R CA 1.054 57.194 56.100 0.067 0.000 0.967 408 R CB -0.814 29.511 30.300 0.041 0.000 0.862 408 R HN 0.419 nan 8.270 nan 0.000 0.436 409 D N -0.115 120.354 120.400 0.115 0.000 2.123 409 D HA -0.227 4.413 4.640 -0.000 0.000 0.196 409 D C 1.631 178.052 176.300 0.202 0.000 0.992 409 D CA 0.778 54.864 54.000 0.145 0.000 0.833 409 D CB -0.336 40.596 40.800 0.220 0.000 0.954 409 D HN 0.326 nan 8.370 nan 0.000 0.455 410 W N 1.124 122.481 121.300 0.095 0.000 2.407 410 W HA -0.092 4.568 4.660 -0.000 0.000 0.305 410 W C 1.702 178.244 176.519 0.039 0.000 1.196 410 W CA 0.465 57.864 57.345 0.091 0.000 1.311 410 W CB -0.133 29.315 29.460 -0.020 0.000 1.135 410 W HN -0.138 nan 8.180 nan 0.000 0.514 411 I N 1.216 121.879 120.570 0.156 0.000 2.361 411 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 411 I C 1.463 177.565 176.117 -0.025 0.000 1.133 411 I CA 1.627 62.974 61.300 0.080 0.000 1.413 411 I CB -1.169 36.913 38.000 0.137 0.000 1.073 411 I HN 0.064 nan 8.210 nan 0.000 0.424 412 E N 0.199 120.382 120.200 -0.029 0.000 2.437 412 E HA 0.212 4.562 4.350 -0.000 0.000 0.189 412 E C 0.955 177.494 176.600 -0.101 0.000 1.054 412 E CA 0.342 56.714 56.400 -0.046 0.000 0.874 412 E CB 0.150 29.841 29.700 -0.016 0.000 1.011 412 E HN 0.538 nan 8.360 nan 0.000 0.474 413 G N 2.582 111.265 108.800 -0.195 0.000 2.164 413 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.212 413 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.212 413 G C -0.104 174.654 174.900 -0.237 0.000 1.031 413 G CA 0.028 44.977 45.100 -0.252 0.000 0.730 413 G HN 0.239 nan 8.290 nan 0.000 0.501 414 E N 0.712 120.781 120.200 -0.218 0.000 2.383 414 E HA 0.604 4.954 4.350 -0.000 0.000 0.264 414 E C 0.392 176.833 176.600 -0.266 0.000 1.050 414 E CA 0.248 56.511 56.400 -0.228 0.000 0.896 414 E CB 0.514 30.086 29.700 -0.214 0.000 0.982 414 E HN 0.117 nan 8.360 nan 0.000 0.424 415 T N 4.509 118.888 114.554 -0.293 0.000 2.794 415 T HA 0.385 4.735 4.350 -0.000 0.000 0.280 415 T C -1.114 173.457 174.700 -0.214 0.000 0.987 415 T CA -0.261 61.753 62.100 -0.144 0.000 0.993 415 T CB 0.100 68.924 68.868 -0.074 0.000 0.939 415 T HN 0.290 nan 8.240 nan 0.000 0.449 416 Y N 1.762 122.165 120.300 0.172 0.000 2.377 416 Y HA 0.520 5.070 4.550 0.000 0.000 0.339 416 Y C 0.452 176.516 175.900 0.273 0.000 1.011 416 Y CA -0.940 57.311 58.100 0.252 0.000 1.093 416 Y CB 1.579 40.231 38.460 0.320 0.000 1.201 416 Y HN 0.446 nan 8.280 nan 0.000 0.455 417 Q N 2.319 122.347 119.800 0.380 0.000 2.333 417 Q HA 0.526 4.866 4.340 -0.000 0.000 0.267 417 Q C -1.543 174.515 176.000 0.098 0.000 1.012 417 Q CA -0.708 55.219 55.803 0.207 0.000 0.824 417 Q CB 2.024 30.823 28.738 0.101 0.000 1.290 417 Q HN 0.900 nan 8.270 nan 0.000 0.449 418 c N 4.849 123.365 118.600 -0.140 0.000 2.281 418 c HA 0.607 5.177 4.570 -0.000 0.000 0.325 418 c C -0.392 173.530 174.090 -0.281 0.000 1.282 418 c CA -0.427 55.597 56.329 -0.508 0.000 1.640 418 c CB 0.479 42.500 42.510 -0.815 0.000 2.288 418 c HN 0.934 nan 8.230 nan 0.000 0.507 419 R N 4.545 124.889 120.500 -0.260 0.000 2.393 419 R HA 0.748 5.088 4.340 -0.000 0.000 0.310 419 R C -1.284 174.917 176.300 -0.164 0.000 0.968 419 R CA -0.387 55.618 56.100 -0.159 0.000 0.867 419 R CB 1.363 31.604 30.300 -0.098 0.000 1.124 419 R HN 0.689 nan 8.270 nan 0.000 0.450 420 V N 2.987 122.831 119.914 -0.116 0.000 2.459 420 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 420 V C -0.331 175.738 176.094 -0.041 0.000 1.029 420 V CA -0.639 61.610 62.300 -0.085 0.000 0.874 420 V CB 1.990 33.767 31.823 -0.075 0.000 0.985 420 V HN 0.814 nan 8.190 nan 0.000 0.438 421 T N 3.934 118.473 114.554 -0.025 0.000 3.064 421 T HA 0.292 4.642 4.350 -0.000 0.000 0.367 421 T C -0.379 174.327 174.700 0.010 0.000 1.202 421 T CA -0.251 61.843 62.100 -0.009 0.000 1.133 421 T CB -0.320 68.530 68.868 -0.031 0.000 1.074 421 T HN 0.715 nan 8.240 nan 0.000 0.519 422 H N 4.851 123.892 119.070 -0.048 0.000 2.629 422 H HA 0.159 4.715 4.556 -0.000 0.000 0.357 422 H C -1.502 173.781 175.328 -0.076 0.000 1.121 422 H CA -1.700 54.323 56.048 -0.041 0.000 1.406 422 H CB 1.864 31.618 29.762 -0.012 0.000 1.456 422 H HN 0.243 nan 8.280 nan 0.000 0.579 423 P HA -0.072 nan 4.420 nan 0.000 0.226 423 P C -0.268 176.762 177.300 -0.451 0.000 1.153 423 P CA 1.285 64.143 63.100 -0.403 0.000 0.777 423 P CB 0.309 31.682 31.700 -0.545 0.000 0.794 424 H N -0.282 118.907 119.070 0.198 0.000 2.624 424 H HA 0.320 4.876 4.556 0.000 0.000 0.233 424 H C -0.327 175.106 175.328 0.174 0.000 1.376 424 H CA -0.719 55.445 56.048 0.194 0.000 1.137 424 H CB -0.050 29.824 29.762 0.187 0.000 1.867 424 H HN -0.001 nan 8.280 nan 0.000 0.547 425 L N -1.907 119.428 121.223 0.187 0.000 2.386 425 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 425 L C -1.852 175.047 176.870 0.048 0.000 0.993 425 L CA -2.090 52.802 54.840 0.086 0.000 0.819 425 L CB 1.033 43.124 42.059 0.054 0.000 1.294 425 L HN -0.145 nan 8.230 nan 0.000 0.414 426 P HA 0.039 nan 4.420 nan 0.000 0.215 426 P C -0.183 177.120 177.300 0.006 0.000 1.157 426 P CA 0.994 64.104 63.100 0.017 0.000 0.856 426 P CB 0.339 32.045 31.700 0.011 0.000 0.786 427 R N -0.010 120.490 120.500 -0.001 0.000 2.562 427 R HA 0.635 4.975 4.340 -0.000 0.000 0.298 427 R C -0.439 175.854 176.300 -0.012 0.000 0.961 427 R CA -0.753 55.342 56.100 -0.008 0.000 0.881 427 R CB 2.030 32.324 30.300 -0.011 0.000 1.159 427 R HN 0.038 nan 8.270 nan 0.000 0.450 428 A N 4.289 127.100 122.820 -0.015 0.000 2.488 428 A HA 0.204 4.524 4.320 -0.000 0.000 0.249 428 A C 0.247 177.810 177.584 -0.034 0.000 1.083 428 A CA -0.248 51.775 52.037 -0.022 0.000 0.768 428 A CB 0.133 19.117 19.000 -0.025 0.000 1.017 428 A HN 0.641 nan 8.150 nan 0.000 0.496 429 L N 2.696 123.892 121.223 -0.046 0.000 2.380 429 L HA 0.306 4.646 4.340 -0.000 0.000 0.273 429 L C 0.292 177.123 176.870 -0.066 0.000 1.138 429 L CA 0.368 55.172 54.840 -0.060 0.000 0.832 429 L CB 0.654 42.665 42.059 -0.081 0.000 1.124 429 L HN 0.700 nan 8.230 nan 0.000 0.454 430 M N 4.383 123.950 119.600 -0.056 0.000 2.253 430 M HA 0.475 4.955 4.480 -0.000 0.000 0.314 430 M C -0.863 175.413 176.300 -0.040 0.000 1.019 430 M CA -0.601 54.669 55.300 -0.050 0.000 0.932 430 M CB 1.890 34.472 32.600 -0.030 0.000 1.606 430 M HN 0.413 nan 8.290 nan 0.000 0.430 431 R N 1.802 122.275 120.500 -0.045 0.000 2.621 431 R HA 0.689 5.029 4.340 -0.000 0.000 0.292 431 R C -0.982 175.341 176.300 0.038 0.000 0.969 431 R CA -0.577 55.519 56.100 -0.007 0.000 0.887 431 R CB 2.105 32.392 30.300 -0.022 0.000 1.180 431 R HN 0.837 nan 8.270 nan 0.000 0.450 432 S N -0.231 115.518 115.700 0.082 0.000 2.568 432 S HA 0.690 5.160 4.470 -0.000 0.000 0.293 432 S C -0.476 174.234 174.600 0.182 0.000 1.089 432 S CA -0.697 57.584 58.200 0.135 0.000 0.945 432 S CB 2.640 65.896 63.200 0.094 0.000 1.077 432 S HN 0.475 nan 8.310 nan 0.000 0.485 433 T N 0.481 115.196 114.554 0.268 0.000 2.900 433 T HA 0.782 5.132 4.350 -0.000 0.000 0.303 433 T C -1.296 173.600 174.700 0.327 0.000 1.142 433 T CA -0.192 62.104 62.100 0.326 0.000 1.007 433 T CB 1.952 71.072 68.868 0.420 0.000 1.156 433 T HN 1.038 nan 8.240 nan 0.000 0.490 434 T N 1.643 116.314 114.554 0.196 0.000 2.830 434 T HA 0.403 4.753 4.350 -0.000 0.000 0.322 434 T C -1.543 172.892 174.700 -0.443 0.000 1.501 434 T CA -0.745 61.197 62.100 -0.263 0.000 1.036 434 T CB 1.421 70.194 68.868 -0.159 0.000 1.379 434 T HN 0.785 nan 8.240 nan 0.000 0.493 435 K N 2.205 122.009 120.400 -0.993 0.000 2.453 435 K HA 0.131 4.451 4.320 -0.000 0.000 0.280 435 K C 0.070 176.578 176.600 -0.154 0.000 1.045 435 K CA 0.196 56.145 56.287 -0.564 0.000 1.059 435 K CB 0.267 32.345 32.500 -0.703 0.000 0.901 435 K HN 0.606 nan 8.250 nan 0.000 0.475 436 T N 2.791 117.362 114.554 0.029 0.000 2.779 436 T HA 0.099 4.448 4.350 -0.000 0.000 0.296 436 T C -0.520 174.210 174.700 0.050 0.000 0.938 436 T CA -0.231 61.901 62.100 0.052 0.000 1.119 436 T CB 0.254 69.180 68.868 0.097 0.000 0.891 436 T HN 0.496 nan 8.240 nan 0.000 0.526 437 S N 4.218 119.938 115.700 0.033 0.000 2.158 437 S HA 0.515 4.985 4.470 -0.000 0.000 0.160 437 S C 0.575 175.205 174.600 0.050 0.000 1.693 437 S CA -0.827 57.395 58.200 0.037 0.000 1.251 437 S CB 0.807 64.008 63.200 0.002 0.000 1.153 437 S HN 0.972 nan 8.310 nan 0.000 0.439 438 G N 2.118 110.965 108.800 0.078 0.000 2.782 438 G HA2 0.688 4.648 3.960 -0.000 0.000 0.201 438 G HA3 0.688 4.648 3.960 -0.000 0.000 0.201 438 G C -2.674 172.276 174.900 0.083 0.000 1.374 438 G CA -1.358 43.790 45.100 0.080 0.000 1.039 438 G HN 0.378 nan 8.290 nan 0.000 0.576 439 P HA 0.325 nan 4.420 nan 0.000 0.269 439 P C -0.446 176.925 177.300 0.118 0.000 1.215 439 P CA -0.019 63.130 63.100 0.082 0.000 0.780 439 P CB 0.668 32.408 31.700 0.066 0.000 0.898 440 R N 0.792 121.359 120.500 0.113 0.000 2.664 440 R HA 0.842 5.182 4.340 -0.000 0.000 0.286 440 R C -0.960 175.422 176.300 0.137 0.000 0.967 440 R CA -0.820 55.373 56.100 0.154 0.000 0.933 440 R CB 2.004 32.381 30.300 0.127 0.000 1.146 440 R HN 0.593 nan 8.270 nan 0.000 0.468 441 A N 1.146 124.071 122.820 0.175 0.000 2.532 441 A HA 0.605 4.925 4.320 -0.000 0.000 0.296 441 A C -1.192 176.426 177.584 0.056 0.000 1.058 441 A CA -0.659 51.438 52.037 0.100 0.000 0.729 441 A CB 1.529 20.573 19.000 0.073 0.000 1.285 441 A HN 0.760 nan 8.150 nan 0.000 0.396 442 A N 3.461 126.289 122.820 0.014 0.000 2.407 442 A HA 0.720 5.040 4.320 -0.000 0.000 0.248 442 A C -2.271 175.265 177.584 -0.079 0.000 1.082 442 A CA -1.185 50.819 52.037 -0.055 0.000 0.785 442 A CB -0.393 18.589 19.000 -0.029 0.000 1.020 442 A HN 0.564 nan 8.150 nan 0.000 0.489 443 P HA 0.228 nan 4.420 nan 0.000 0.275 443 P C -0.784 176.467 177.300 -0.082 0.000 1.228 443 P CA -0.101 62.963 63.100 -0.060 0.000 0.786 443 P CB 0.604 32.157 31.700 -0.244 0.000 0.927 444 E N 0.684 120.858 120.200 -0.043 0.000 2.249 444 E HA 0.391 4.741 4.350 -0.000 0.000 0.280 444 E C -0.620 175.775 176.600 -0.342 0.000 1.016 444 E CA -0.890 55.389 56.400 -0.203 0.000 0.830 444 E CB 1.036 30.694 29.700 -0.069 0.000 1.081 444 E HN 0.149 nan 8.360 nan 0.000 0.395 445 V N 3.938 123.505 119.914 -0.577 0.000 2.448 445 V HA 0.342 4.462 4.120 -0.000 0.000 0.295 445 V C -1.179 174.461 176.094 -0.757 0.000 1.025 445 V CA -0.809 61.187 62.300 -0.506 0.000 0.859 445 V CB 0.386 32.004 31.823 -0.342 0.000 0.988 445 V HN 0.581 nan 8.190 nan 0.000 0.431 446 Y N 2.421 122.638 120.300 -0.139 0.000 2.406 446 Y HA 0.792 5.342 4.550 -0.000 0.000 0.340 446 Y C 0.205 175.835 175.900 -0.449 0.000 0.975 446 Y CA -0.729 57.203 58.100 -0.280 0.000 1.056 446 Y CB 2.243 40.605 38.460 -0.164 0.000 1.210 446 Y HN 0.712 nan 8.280 nan 0.000 0.448 447 A N 3.708 126.227 122.820 -0.502 0.000 2.355 447 A HA 0.918 5.238 4.320 -0.000 0.000 0.317 447 A C -1.629 175.620 177.584 -0.559 0.000 1.094 447 A CA -0.600 51.235 52.037 -0.337 0.000 0.764 447 A CB 0.618 19.568 19.000 -0.084 0.000 1.230 447 A HN 0.614 nan 8.150 nan 0.000 0.448 448 F N 0.564 120.643 119.950 0.216 0.000 2.588 448 F HA 0.742 5.269 4.527 -0.000 0.000 0.314 448 F C 0.441 176.304 175.800 0.105 0.000 1.069 448 F CA -0.581 57.504 58.000 0.143 0.000 0.931 448 F CB 2.516 41.593 39.000 0.128 0.000 1.260 448 F HN 0.728 nan 8.300 nan 0.000 0.465 449 A N 0.678 123.633 122.820 0.225 0.000 2.355 449 A HA 0.702 5.022 4.320 -0.000 0.000 0.317 449 A C -0.290 177.322 177.584 0.047 0.000 1.094 449 A CA -0.760 51.317 52.037 0.068 0.000 0.764 449 A CB 0.754 19.736 19.000 -0.030 0.000 1.230 449 A HN 0.802 nan 8.150 nan 0.000 0.448 450 T N 1.365 115.924 114.554 0.008 0.000 2.926 450 T HA 0.479 4.829 4.350 -0.000 0.000 0.307 450 T C -2.015 172.666 174.700 -0.032 0.000 1.059 450 T CA -0.933 61.178 62.100 0.018 0.000 1.122 450 T CB 0.128 69.023 68.868 0.044 0.000 0.972 450 T HN 0.493 nan 8.240 nan 0.000 0.545 451 P HA 0.213 nan 4.420 nan 0.000 0.274 451 P C -0.382 176.815 177.300 -0.173 0.000 1.246 451 P CA -0.541 62.462 63.100 -0.161 0.000 0.795 451 P CB 0.472 32.004 31.700 -0.280 0.000 1.006 452 E N 0.842 120.911 120.200 -0.219 0.000 2.104 452 E HA 0.067 4.417 4.350 -0.000 0.000 0.278 452 E C -1.001 175.486 176.600 -0.189 0.000 1.127 452 E CA -0.251 56.062 56.400 -0.145 0.000 0.897 452 E CB 0.069 29.692 29.700 -0.128 0.000 1.043 452 E HN 0.307 nan 8.360 nan 0.000 0.410 453 W N 5.554 126.839 121.300 -0.024 0.000 2.390 453 W HA 0.291 4.951 4.660 -0.000 0.000 0.312 453 W C -1.858 174.660 176.519 -0.002 0.000 1.123 453 W CA -2.142 55.195 57.345 -0.014 0.000 1.202 453 W CB 0.923 30.374 29.460 -0.015 0.000 1.251 453 W HN 0.477 nan 8.180 nan 0.000 0.511 454 P HA 0.163 nan 4.420 nan 0.000 0.268 454 P C 0.741 178.133 177.300 0.152 0.000 1.204 454 P CA 1.102 64.296 63.100 0.156 0.000 0.768 454 P CB 0.817 32.593 31.700 0.127 0.000 0.842 455 G N 1.609 110.473 108.800 0.108 0.000 2.278 455 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.210 455 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.210 455 G C 0.007 174.955 174.900 0.079 0.000 1.000 455 G CA 0.167 45.315 45.100 0.081 0.000 0.635 455 G HN 0.858 nan 8.290 nan 0.000 0.495 456 S N 0.018 115.782 115.700 0.106 0.000 2.383 456 S HA 0.603 5.073 4.470 -0.000 0.000 0.196 456 S C 0.300 174.982 174.600 0.137 0.000 1.364 456 S CA 0.033 58.296 58.200 0.105 0.000 1.212 456 S CB 0.875 64.131 63.200 0.094 0.000 1.171 456 S HN 0.941 nan 8.310 nan 0.000 0.456 457 R N 0.087 120.674 120.500 0.146 0.000 2.546 457 R HA 0.407 4.747 4.340 -0.000 0.000 0.320 457 R C -0.746 175.737 176.300 0.304 0.000 1.021 457 R CA -0.391 55.835 56.100 0.210 0.000 1.088 457 R CB -0.087 30.312 30.300 0.166 0.000 1.278 457 R HN 0.273 nan 8.270 nan 0.000 0.557 458 D N 0.896 121.427 120.400 0.218 0.000 2.417 458 D HA 0.175 4.815 4.640 -0.000 0.000 0.207 458 D C -0.277 176.116 176.300 0.155 0.000 1.075 458 D CA 0.523 54.593 54.000 0.118 0.000 0.851 458 D CB 0.694 41.516 40.800 0.036 0.000 0.976 458 D HN 0.156 nan 8.370 nan 0.000 0.505 459 K N 0.165 120.739 120.400 0.291 0.000 2.532 459 K HA 0.509 4.829 4.320 -0.000 0.000 0.265 459 K C -0.564 176.187 176.600 0.251 0.000 0.948 459 K CA -0.810 55.642 56.287 0.276 0.000 0.842 459 K CB 2.897 35.462 32.500 0.108 0.000 1.392 459 K HN -0.285 nan 8.250 nan 0.000 0.436 460 R N 0.374 120.976 120.500 0.171 0.000 2.836 460 R HA 0.488 4.828 4.340 -0.000 0.000 0.269 460 R C -1.036 175.218 176.300 -0.077 0.000 1.010 460 R CA -0.843 55.241 56.100 -0.027 0.000 0.930 460 R CB 2.137 32.301 30.300 -0.227 0.000 1.218 460 R HN 0.621 nan 8.270 nan 0.000 0.473 461 T N 2.113 116.615 114.554 -0.086 0.000 2.770 461 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 461 T C 0.228 174.858 174.700 -0.116 0.000 0.988 461 T CA -0.609 61.431 62.100 -0.102 0.000 0.957 461 T CB 0.985 69.827 68.868 -0.044 0.000 0.930 461 T HN 0.179 nan 8.240 nan 0.000 0.443 462 L N 2.477 123.574 121.223 -0.210 0.000 2.325 462 L HA 0.815 5.155 4.340 -0.000 0.000 0.279 462 L C 0.269 177.170 176.870 0.052 0.000 1.054 462 L CA -0.964 53.788 54.840 -0.146 0.000 0.804 462 L CB 1.232 43.022 42.059 -0.449 0.000 1.200 462 L HN 0.700 nan 8.230 nan 0.000 0.436 463 A N 1.955 124.972 122.820 0.328 0.000 2.414 463 A HA 0.651 4.971 4.320 -0.000 0.000 0.306 463 A C -1.328 176.652 177.584 0.660 0.000 1.054 463 A CA -0.445 51.887 52.037 0.492 0.000 0.724 463 A CB 1.820 21.064 19.000 0.408 0.000 1.267 463 A HN 0.754 nan 8.150 nan 0.000 0.418 464 c N 2.902 121.874 118.600 0.621 0.000 2.482 464 c HA 0.743 5.313 4.570 -0.000 0.000 0.317 464 c C -1.280 173.042 174.090 0.386 0.000 1.197 464 c CA -0.564 55.983 56.329 0.362 0.000 1.432 464 c CB 0.581 43.089 42.510 -0.004 0.000 2.062 464 c HN 0.979 nan 8.230 nan 0.000 0.471 465 L N 7.914 129.335 121.223 0.330 0.000 2.298 465 L HA 0.698 5.038 4.340 -0.000 0.000 0.284 465 L C -0.873 176.062 176.870 0.108 0.000 1.013 465 L CA -0.100 54.820 54.840 0.132 0.000 0.824 465 L CB 0.916 43.114 42.059 0.233 0.000 1.221 465 L HN 0.508 nan 8.230 nan 0.000 0.418 466 I N 5.585 126.186 120.570 0.052 0.000 2.339 466 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 466 I C -0.146 176.172 176.117 0.336 0.000 0.994 466 I CA -0.240 61.122 61.300 0.103 0.000 1.191 466 I CB 1.096 39.092 38.000 -0.006 0.000 1.343 466 I HN 0.804 nan 8.210 nan 0.000 0.458 467 Q N 4.717 124.716 119.800 0.332 0.000 2.511 467 Q HA 0.511 4.851 4.340 -0.000 0.000 0.289 467 Q C -0.700 175.434 176.000 0.223 0.000 1.021 467 Q CA -0.821 55.156 55.803 0.290 0.000 0.785 467 Q CB 1.984 30.820 28.738 0.164 0.000 1.472 467 Q HN 0.430 nan 8.270 nan 0.000 0.411 468 N N -0.407 118.316 118.700 0.040 0.000 2.754 468 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 468 N C -1.381 174.145 175.510 0.027 0.000 1.093 468 N CA 1.374 54.417 53.050 -0.012 0.000 0.699 468 N CB -1.745 36.761 38.487 0.032 0.000 1.016 468 N HN 0.624 nan 8.380 nan 0.000 0.552 469 F N -0.521 119.433 119.950 0.006 0.000 2.470 469 F HA 0.841 5.368 4.527 -0.000 0.000 0.329 469 F C 0.478 176.371 175.800 0.155 0.000 1.072 469 F CA -1.317 56.628 58.000 -0.092 0.000 0.989 469 F CB 1.321 40.077 39.000 -0.408 0.000 1.193 469 F HN 0.004 nan 8.300 nan 0.000 0.481 470 M N 1.230 121.052 119.600 0.370 0.000 2.413 470 M HA 0.570 5.050 4.480 -0.000 0.000 0.287 470 M C -3.213 173.404 176.300 0.528 0.000 1.186 470 M CA -1.911 53.679 55.300 0.483 0.000 0.927 470 M CB 2.461 35.244 32.600 0.306 0.000 1.715 470 M HN 0.287 nan 8.290 nan 0.000 0.478 471 P HA 0.081 nan 4.420 nan 0.000 0.288 471 P C -0.099 177.440 177.300 0.399 0.000 1.291 471 P CA 0.144 63.466 63.100 0.370 0.000 0.766 471 P CB 0.197 32.018 31.700 0.202 0.000 1.242 472 E N -1.194 118.945 120.200 -0.103 0.000 2.427 472 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 472 E C -0.450 176.212 176.600 0.104 0.000 1.028 472 E CA 0.335 56.524 56.400 -0.351 0.000 0.864 472 E CB -0.600 28.385 29.700 -1.191 0.000 0.813 472 E HN 0.242 nan 8.360 nan 0.000 0.514 473 D N 1.721 122.176 120.400 0.092 0.000 2.363 473 D HA 0.263 4.903 4.640 -0.000 0.000 0.263 473 D C -0.547 175.791 176.300 0.063 0.000 1.258 473 D CA 0.466 54.503 54.000 0.061 0.000 0.907 473 D CB 0.798 41.624 40.800 0.043 0.000 1.107 473 D HN 0.243 nan 8.370 nan 0.000 0.495 474 I N 0.791 121.378 120.570 0.029 0.000 2.752 474 I HA 0.198 4.368 4.170 -0.000 0.000 0.295 474 I C -1.014 175.081 176.117 -0.037 0.000 1.219 474 I CA -0.432 60.837 61.300 -0.052 0.000 1.030 474 I CB 1.732 39.528 38.000 -0.340 0.000 1.259 474 I HN 0.023 nan 8.210 nan 0.000 0.423 475 S N 5.073 120.757 115.700 -0.028 0.000 2.433 475 S HA 0.594 5.064 4.470 -0.000 0.000 0.310 475 S C -0.792 173.753 174.600 -0.092 0.000 1.097 475 S CA -0.516 57.673 58.200 -0.017 0.000 1.103 475 S CB 1.566 64.801 63.200 0.059 0.000 0.992 475 S HN 0.333 nan 8.310 nan 0.000 0.469 476 V N 5.232 125.083 119.914 -0.104 0.000 2.435 476 V HA 0.576 4.696 4.120 -0.000 0.000 0.290 476 V C -0.126 175.809 176.094 -0.264 0.000 1.030 476 V CA -0.629 61.544 62.300 -0.211 0.000 0.881 476 V CB 1.413 33.118 31.823 -0.197 0.000 0.983 476 V HN 0.918 nan 8.190 nan 0.000 0.445 477 Q N 2.954 122.538 119.800 -0.360 0.000 2.456 477 Q HA 0.551 4.891 4.340 -0.000 0.000 0.284 477 Q C -2.098 173.699 176.000 -0.339 0.000 1.061 477 Q CA -0.950 54.676 55.803 -0.295 0.000 0.799 477 Q CB 2.285 30.890 28.738 -0.221 0.000 1.445 477 Q HN 0.572 nan 8.270 nan 0.000 0.411 478 W N 1.211 122.427 121.300 -0.139 0.000 2.606 478 W HA 0.628 5.288 4.660 -0.000 0.000 0.332 478 W C -1.107 175.442 176.519 0.050 0.000 1.052 478 W CA -0.570 56.765 57.345 -0.017 0.000 1.223 478 W CB 1.565 31.051 29.460 0.043 0.000 1.383 478 W HN 0.468 nan 8.180 nan 0.000 0.524 479 L N 3.002 124.423 121.223 0.330 0.000 2.365 479 L HA 0.460 4.800 4.340 -0.000 0.000 0.273 479 L C -0.349 176.690 176.870 0.281 0.000 1.000 479 L CA -0.781 54.194 54.840 0.225 0.000 0.819 479 L CB 1.773 43.892 42.059 0.100 0.000 1.284 479 L HN 0.439 nan 8.230 nan 0.000 0.418 480 H N 3.962 123.078 119.070 0.075 0.000 2.771 480 H HA 0.287 4.843 4.556 -0.000 0.000 0.361 480 H C -0.490 174.805 175.328 -0.056 0.000 1.108 480 H CA -0.581 55.431 56.048 -0.060 0.000 1.201 480 H CB 1.576 31.313 29.762 -0.041 0.000 1.681 480 H HN 0.708 nan 8.280 nan 0.000 0.534 481 N N 4.469 122.855 118.700 -0.524 0.000 2.714 481 N HA -0.212 4.528 4.740 -0.000 0.000 0.252 481 N C -0.223 175.200 175.510 -0.145 0.000 1.014 481 N CA 1.393 54.238 53.050 -0.343 0.000 0.735 481 N CB -0.434 37.840 38.487 -0.356 0.000 0.924 481 N HN 0.801 nan 8.380 nan 0.000 0.540 482 E N -4.161 115.986 120.200 -0.089 0.000 4.278 482 E HA -0.225 4.125 4.350 -0.000 0.000 0.339 482 E C 0.286 176.883 176.600 -0.005 0.000 0.624 482 E CA 1.330 57.708 56.400 -0.037 0.000 1.405 482 E CB -1.303 28.373 29.700 -0.039 0.000 1.797 482 E HN 0.424 nan 8.360 nan 0.000 0.400 483 V N 1.775 121.689 119.914 -0.001 0.000 2.481 483 V HA 0.262 4.382 4.120 -0.000 0.000 0.286 483 V C 0.406 176.540 176.094 0.067 0.000 1.042 483 V CA -0.311 62.008 62.300 0.032 0.000 0.928 483 V CB 1.592 33.432 31.823 0.029 0.000 0.986 483 V HN 0.258 nan 8.190 nan 0.000 0.462 484 Q N 4.697 124.532 119.800 0.059 0.000 2.274 484 Q HA 0.238 4.578 4.340 -0.000 0.000 0.280 484 Q C -0.584 175.478 176.000 0.103 0.000 1.047 484 Q CA -0.065 55.778 55.803 0.067 0.000 0.907 484 Q CB 0.571 29.307 28.738 -0.004 0.000 1.171 484 Q HN 0.739 nan 8.270 nan 0.000 0.381 485 L N 5.971 127.293 121.223 0.165 0.000 2.464 485 L HA 0.262 4.602 4.340 -0.000 0.000 0.264 485 L C -1.858 175.097 176.870 0.142 0.000 1.199 485 L CA -1.995 52.948 54.840 0.172 0.000 0.818 485 L CB 0.021 42.217 42.059 0.229 0.000 1.102 485 L HN 0.606 nan 8.230 nan 0.000 0.473 486 P HA -0.010 nan 4.420 nan 0.000 0.266 486 P C -0.328 176.994 177.300 0.037 0.000 1.195 486 P CA -0.063 63.070 63.100 0.056 0.000 0.768 486 P CB 0.463 32.181 31.700 0.030 0.000 0.838 487 D N 1.961 122.350 120.400 -0.018 0.000 2.218 487 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 487 D C 1.856 177.959 176.300 -0.327 0.000 0.976 487 D CA 1.419 55.314 54.000 -0.174 0.000 0.853 487 D CB -0.472 40.273 40.800 -0.092 0.000 0.939 487 D HN 0.375 nan 8.370 nan 0.000 0.481 488 A N 0.683 123.412 122.820 -0.152 0.000 2.070 488 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 488 A C 2.106 179.620 177.584 -0.117 0.000 1.159 488 A CA 0.840 52.804 52.037 -0.122 0.000 0.656 488 A CB -0.178 18.786 19.000 -0.059 0.000 0.800 488 A HN -0.019 nan 8.150 nan 0.000 0.453 489 R N 0.230 120.673 120.500 -0.095 0.000 2.092 489 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 489 R C 0.791 177.078 176.300 -0.022 0.000 1.119 489 R CA 1.327 57.405 56.100 -0.037 0.000 0.970 489 R CB -0.516 29.802 30.300 0.031 0.000 0.864 489 R HN 0.920 nan 8.270 nan 0.000 0.440 490 H N -2.677 116.408 119.070 0.025 0.000 2.676 490 H HA 0.476 5.032 4.556 -0.000 0.000 0.352 490 H C -1.035 174.347 175.328 0.090 0.000 1.193 490 H CA -0.604 55.474 56.048 0.051 0.000 1.243 490 H CB 1.745 31.629 29.762 0.204 0.000 1.751 490 H HN -0.190 nan 8.280 nan 0.000 0.567 491 S N 0.866 116.739 115.700 0.288 0.000 2.707 491 S HA 0.307 4.777 4.470 -0.000 0.000 0.312 491 S C -1.138 173.651 174.600 0.315 0.000 1.116 491 S CA -0.533 57.795 58.200 0.212 0.000 1.078 491 S CB 0.564 63.836 63.200 0.120 0.000 0.997 491 S HN 0.697 nan 8.310 nan 0.000 0.477 492 T N 4.051 118.795 114.554 0.316 0.000 2.771 492 T HA 0.470 4.820 4.350 -0.000 0.000 0.281 492 T C 0.540 175.358 174.700 0.197 0.000 0.982 492 T CA -0.544 61.723 62.100 0.279 0.000 0.978 492 T CB 1.262 70.291 68.868 0.268 0.000 0.930 492 T HN 0.793 nan 8.240 nan 0.000 0.447 493 T N 2.269 116.952 114.554 0.216 0.000 2.802 493 T HA 0.223 4.573 4.350 -0.000 0.000 0.305 493 T C 0.141 174.905 174.700 0.108 0.000 1.053 493 T CA -0.899 61.303 62.100 0.170 0.000 1.058 493 T CB 0.477 69.487 68.868 0.236 0.000 0.988 493 T HN 0.326 nan 8.240 nan 0.000 0.539 494 Q N 1.414 121.251 119.800 0.061 0.000 2.293 494 Q HA 0.301 4.641 4.340 -0.000 0.000 0.251 494 Q C -2.330 173.654 176.000 -0.025 0.000 0.930 494 Q CA -2.044 53.773 55.803 0.022 0.000 0.893 494 Q CB 0.615 29.359 28.738 0.010 0.000 1.215 494 Q HN 0.541 nan 8.270 nan 0.000 0.425 495 P HA 0.024 nan 4.420 nan 0.000 0.260 495 P C -0.412 176.837 177.300 -0.085 0.000 1.185 495 P CA 0.646 63.714 63.100 -0.053 0.000 0.763 495 P CB 0.461 32.116 31.700 -0.075 0.000 0.776 496 R N 2.502 122.801 120.500 -0.335 0.000 2.828 496 R HA 0.418 4.758 4.340 -0.000 0.000 0.264 496 R C 0.130 176.346 176.300 -0.139 0.000 1.022 496 R CA -1.023 54.898 56.100 -0.299 0.000 1.021 496 R CB 1.520 31.473 30.300 -0.578 0.000 1.163 496 R HN 0.336 nan 8.270 nan 0.000 0.494 497 K N 1.190 121.590 120.400 -0.001 0.000 2.276 497 K HA 0.089 4.409 4.320 -0.000 0.000 0.283 497 K C 0.415 177.090 176.600 0.124 0.000 1.044 497 K CA -0.174 56.054 56.287 -0.099 0.000 0.944 497 K CB 1.126 33.545 32.500 -0.135 0.000 1.012 497 K HN 0.631 nan 8.250 nan 0.000 0.472 498 T N -0.390 114.198 114.554 0.056 0.000 2.689 498 T HA 0.100 4.450 4.350 -0.000 0.000 0.308 498 T C 1.147 175.839 174.700 -0.014 0.000 1.021 498 T CA -0.440 61.704 62.100 0.072 0.000 0.973 498 T CB 0.543 69.402 68.868 -0.015 0.000 1.113 498 T HN 0.383 nan 8.240 nan 0.000 0.522 499 K N 0.242 120.621 120.400 -0.035 0.000 2.288 499 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 499 K C 1.562 178.131 176.600 -0.052 0.000 1.048 499 K CA 0.864 57.129 56.287 -0.037 0.000 0.956 499 K CB -0.784 31.693 32.500 -0.038 0.000 0.746 499 K HN 0.736 nan 8.250 nan 0.000 0.461 500 G N 0.057 108.816 108.800 -0.068 0.000 2.783 500 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.182 500 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.182 500 G C 0.796 175.621 174.900 -0.125 0.000 1.516 500 G CA -0.048 45.005 45.100 -0.079 0.000 1.079 500 G HN 0.171 nan 8.290 nan 0.000 0.573 501 S N -1.248 114.367 115.700 -0.143 0.000 2.511 501 S HA 0.301 4.771 4.470 -0.000 0.000 0.214 501 S C 1.182 175.563 174.600 -0.366 0.000 0.997 501 S CA 0.653 58.730 58.200 -0.204 0.000 0.908 501 S CB -0.554 62.577 63.200 -0.116 0.000 0.803 501 S HN 0.814 nan 8.310 nan 0.000 0.504 502 G N 0.320 108.929 108.800 -0.318 0.000 2.547 502 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 502 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 502 G C -0.715 173.799 174.900 -0.643 0.000 1.211 502 G CA -0.508 44.358 45.100 -0.390 0.000 0.950 502 G HN 0.294 nan 8.290 nan 0.000 0.504 503 F N -0.905 118.726 119.950 -0.532 0.000 2.457 503 F HA 0.713 5.240 4.527 -0.000 0.000 0.330 503 F C 0.112 175.485 175.800 -0.712 0.000 1.069 503 F CA -0.587 57.030 58.000 -0.638 0.000 1.009 503 F CB 1.881 40.449 39.000 -0.719 0.000 1.276 503 F HN 0.518 nan 8.300 nan 0.000 0.492 504 F N -0.329 119.492 119.950 -0.214 0.000 2.613 504 F HA 0.828 5.355 4.527 -0.000 0.000 0.310 504 F C -1.867 174.007 175.800 0.124 0.000 1.085 504 F CA -1.370 56.604 58.000 -0.044 0.000 0.945 504 F CB 1.222 40.160 39.000 -0.103 0.000 1.298 504 F HN 0.424 nan 8.300 nan 0.000 0.455 505 V N 2.916 122.979 119.914 0.249 0.000 2.925 505 V HA 0.664 4.784 4.120 -0.000 0.000 0.311 505 V C -1.924 174.228 176.094 0.096 0.000 1.104 505 V CA -1.000 61.387 62.300 0.145 0.000 0.954 505 V CB 2.253 34.194 31.823 0.197 0.000 1.022 505 V HN 0.808 nan 8.190 nan 0.000 0.427 506 F N 3.309 123.431 119.950 0.286 0.000 2.480 506 F HA 0.748 5.275 4.527 -0.000 0.000 0.329 506 F C 0.451 176.389 175.800 0.230 0.000 1.091 506 F CA -0.227 57.937 58.000 0.273 0.000 0.972 506 F CB 2.302 41.465 39.000 0.271 0.000 1.150 506 F HN 0.503 nan 8.300 nan 0.000 0.467 507 S N 2.921 118.904 115.700 0.472 0.000 2.521 507 S HA 0.600 5.070 4.470 -0.000 0.000 0.295 507 S C -1.115 173.794 174.600 0.515 0.000 1.098 507 S CA -0.695 57.775 58.200 0.449 0.000 0.999 507 S CB 1.164 64.583 63.200 0.364 0.000 1.034 507 S HN 0.716 nan 8.310 nan 0.000 0.483 508 R N 3.419 124.151 120.500 0.387 0.000 2.480 508 R HA 0.697 5.037 4.340 -0.000 0.000 0.306 508 R C -1.987 174.339 176.300 0.043 0.000 0.958 508 R CA -0.710 55.514 56.100 0.205 0.000 0.861 508 R CB 1.166 31.543 30.300 0.129 0.000 1.171 508 R HN 0.519 nan 8.270 nan 0.000 0.445 509 L N 3.708 124.793 121.223 -0.231 0.000 2.406 509 L HA 0.363 4.703 4.340 -0.000 0.000 0.270 509 L C -0.981 175.667 176.870 -0.369 0.000 0.982 509 L CA -0.169 54.391 54.840 -0.466 0.000 0.843 509 L CB 1.897 43.214 42.059 -1.237 0.000 1.225 509 L HN 0.655 nan 8.230 nan 0.000 0.412 510 E N 4.131 124.201 120.200 -0.217 0.000 2.257 510 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 510 E C -0.495 175.991 176.600 -0.190 0.000 1.049 510 E CA -0.280 56.021 56.400 -0.164 0.000 0.876 510 E CB 1.378 31.026 29.700 -0.086 0.000 1.035 510 E HN 0.497 nan 8.360 nan 0.000 0.419 511 V N 0.388 120.186 119.914 -0.193 0.000 2.667 511 V HA 0.590 4.710 4.120 -0.000 0.000 0.308 511 V C 0.200 176.315 176.094 0.034 0.000 1.048 511 V CA -0.897 61.306 62.300 -0.162 0.000 0.928 511 V CB 1.642 33.188 31.823 -0.462 0.000 1.004 511 V HN 0.714 nan 8.190 nan 0.000 0.444 512 T N 0.543 115.095 114.554 -0.004 0.000 2.934 512 T HA 0.416 4.766 4.350 -0.000 0.000 0.283 512 T C 0.889 175.337 174.700 -0.419 0.000 1.005 512 T CA -0.262 61.779 62.100 -0.097 0.000 1.041 512 T CB 1.615 70.416 68.868 -0.112 0.000 1.042 512 T HN 0.892 nan 8.240 nan 0.000 0.505 513 R N 0.584 120.575 120.500 -0.849 0.000 2.120 513 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 513 R C 2.299 177.983 176.300 -1.028 0.000 1.123 513 R CA 1.325 56.362 56.100 -1.771 0.000 0.975 513 R CB -0.878 28.836 30.300 -0.977 0.000 0.866 513 R HN 0.834 nan 8.270 nan 0.000 0.446 514 A N 0.648 123.173 122.820 -0.493 0.000 2.015 514 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 514 A C 1.771 179.261 177.584 -0.156 0.000 1.163 514 A CA 1.225 53.103 52.037 -0.264 0.000 0.646 514 A CB -0.199 18.713 19.000 -0.147 0.000 0.806 514 A HN 0.474 nan 8.150 nan 0.000 0.448 515 E N -0.995 119.130 120.200 -0.125 0.000 2.016 515 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 515 E C 1.838 178.566 176.600 0.214 0.000 0.985 515 E CA 1.408 57.848 56.400 0.067 0.000 0.802 515 E CB -0.333 29.389 29.700 0.036 0.000 0.762 515 E HN 0.996 nan 8.360 nan 0.000 0.448 516 W N 1.816 123.266 121.300 0.248 0.000 2.465 516 W HA 0.019 4.679 4.660 -0.000 0.000 0.268 516 W C 1.314 177.934 176.519 0.168 0.000 1.242 516 W CA 0.502 58.020 57.345 0.288 0.000 1.248 516 W CB -0.268 29.384 29.460 0.319 0.000 1.118 516 W HN -0.038 nan 8.180 nan 0.000 0.587 517 E N 0.333 120.508 120.200 -0.042 0.000 2.107 517 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 517 E C 2.293 178.928 176.600 0.059 0.000 0.982 517 E CA 1.224 57.628 56.400 0.007 0.000 0.809 517 E CB -0.367 29.242 29.700 -0.152 0.000 0.756 517 E HN 0.336 nan 8.360 nan 0.000 0.459 518 Q N 1.120 120.955 119.800 0.058 0.000 2.020 518 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 518 Q C 0.345 176.383 176.000 0.063 0.000 0.982 518 Q CA 1.191 57.029 55.803 0.059 0.000 0.838 518 Q CB 0.288 29.070 28.738 0.073 0.000 0.899 518 Q HN -0.149 nan 8.270 nan 0.000 0.423 519 K N 0.966 121.450 120.400 0.139 0.000 2.619 519 K HA 0.106 4.426 4.320 -0.000 0.000 0.251 519 K C -2.011 174.696 176.600 0.179 0.000 0.987 519 K CA -0.229 56.105 56.287 0.079 0.000 0.844 519 K CB 1.492 33.896 32.500 -0.159 0.000 1.237 519 K HN -0.125 nan 8.250 nan 0.000 0.447 520 D N 3.607 124.111 120.400 0.174 0.000 2.741 520 D HA 0.143 4.783 4.640 -0.000 0.000 0.233 520 D C -1.146 175.241 176.300 0.145 0.000 1.160 520 D CA 0.267 54.420 54.000 0.256 0.000 1.003 520 D CB 0.122 41.081 40.800 0.265 0.000 1.064 520 D HN 0.569 nan 8.370 nan 0.000 0.503 521 E N 1.917 122.107 120.200 -0.017 0.000 2.343 521 E HA 0.234 4.584 4.350 -0.000 0.000 0.288 521 E C -1.632 174.866 176.600 -0.170 0.000 0.907 521 E CA -0.624 55.788 56.400 0.021 0.000 0.792 521 E CB 0.681 30.381 29.700 0.000 0.000 1.275 521 E HN 0.010 nan 8.360 nan 0.000 0.402 522 F N 4.243 124.327 119.950 0.224 0.000 2.518 522 F HA 0.511 5.038 4.527 -0.000 0.000 0.323 522 F C -0.054 175.921 175.800 0.291 0.000 1.129 522 F CA -0.617 57.561 58.000 0.298 0.000 0.920 522 F CB 1.415 40.574 39.000 0.265 0.000 1.160 522 F HN 0.324 nan 8.300 nan 0.000 0.440 523 I N 3.214 124.002 120.570 0.365 0.000 2.321 523 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 523 I C -0.516 175.593 176.117 -0.013 0.000 0.998 523 I CA -0.645 60.744 61.300 0.147 0.000 1.227 523 I CB 1.306 39.337 38.000 0.050 0.000 1.368 523 I HN 0.603 nan 8.210 nan 0.000 0.466 524 c N 7.931 126.324 118.600 -0.345 0.000 2.325 524 c HA 0.518 5.088 4.570 -0.000 0.000 0.347 524 c C 0.254 174.061 174.090 -0.471 0.000 1.263 524 c CA -0.374 55.460 56.329 -0.824 0.000 1.806 524 c CB -0.134 41.711 42.510 -1.109 0.000 2.405 524 c HN 0.885 nan 8.230 nan 0.000 0.537 525 R N 4.567 124.813 120.500 -0.425 0.000 2.534 525 R HA 0.709 5.049 4.340 -0.000 0.000 0.301 525 R C -0.845 175.294 176.300 -0.268 0.000 0.961 525 R CA -0.188 55.749 56.100 -0.271 0.000 0.871 525 R CB 1.432 31.627 30.300 -0.176 0.000 1.170 525 R HN 0.866 nan 8.270 nan 0.000 0.446 526 A N 3.831 126.519 122.820 -0.220 0.000 2.318 526 A HA 0.554 4.874 4.320 -0.000 0.000 0.324 526 A C -0.994 176.525 177.584 -0.109 0.000 1.170 526 A CA -0.669 51.249 52.037 -0.198 0.000 0.810 526 A CB 1.560 20.407 19.000 -0.255 0.000 1.198 526 A HN 0.475 nan 8.150 nan 0.000 0.484 527 V N 4.393 124.277 119.914 -0.050 0.000 2.370 527 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 527 V C -0.137 175.995 176.094 0.064 0.000 1.029 527 V CA -0.241 62.084 62.300 0.042 0.000 0.870 527 V CB 0.942 32.863 31.823 0.163 0.000 0.984 527 V HN 0.946 nan 8.190 nan 0.000 0.451 528 H N 3.087 122.103 119.070 -0.090 0.000 3.029 528 H HA 0.211 4.767 4.556 0.000 0.000 0.358 528 H C 0.642 175.838 175.328 -0.221 0.000 1.129 528 H CA -0.338 55.646 56.048 -0.106 0.000 1.230 528 H CB 2.392 32.055 29.762 -0.165 0.000 1.827 528 H HN 0.803 nan 8.280 nan 0.000 0.530 529 E N 3.020 122.893 120.200 -0.545 0.000 2.171 529 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 529 E C 1.039 177.511 176.600 -0.213 0.000 0.997 529 E CA 1.530 57.635 56.400 -0.491 0.000 0.810 529 E CB 0.156 29.756 29.700 -0.167 0.000 0.738 529 E HN 0.566 nan 8.360 nan 0.000 0.467 530 A N 0.258 123.173 122.820 0.158 0.000 2.238 530 A HA 0.389 4.709 4.320 -0.000 0.000 0.210 530 A C 1.563 179.190 177.584 0.073 0.000 1.179 530 A CA 0.474 52.612 52.037 0.169 0.000 0.827 530 A CB 0.165 19.340 19.000 0.292 0.000 0.856 530 A HN 0.257 nan 8.150 nan 0.000 0.488 531 A N 1.544 124.387 122.820 0.040 0.000 3.074 531 A HA 0.470 4.790 4.320 -0.000 0.000 0.251 531 A C 0.852 178.393 177.584 -0.071 0.000 1.695 531 A CA 0.232 52.251 52.037 -0.030 0.000 1.343 531 A CB -1.351 17.625 19.000 -0.042 0.000 1.078 531 A HN 0.588 nan 8.150 nan 0.000 0.644 532 S N 0.630 116.292 115.700 -0.062 0.000 2.585 532 S HA 0.405 4.875 4.470 -0.000 0.000 0.273 532 S C -0.970 173.601 174.600 -0.047 0.000 1.339 532 S CA -0.581 57.579 58.200 -0.066 0.000 1.028 532 S CB 0.502 63.673 63.200 -0.049 0.000 0.906 532 S HN 0.469 nan 8.310 nan 0.000 0.528 533 P HA 0.116 nan 4.420 nan 0.000 0.245 533 P C 0.925 178.192 177.300 -0.056 0.000 1.203 533 P CA 0.323 63.396 63.100 -0.045 0.000 0.792 533 P CB -0.023 31.661 31.700 -0.027 0.000 0.997 534 S N -1.119 114.546 115.700 -0.058 0.000 2.535 534 S HA 0.021 4.491 4.470 -0.000 0.000 0.214 534 S C 0.799 175.353 174.600 -0.077 0.000 0.980 534 S CA -0.204 57.967 58.200 -0.050 0.000 0.907 534 S CB -0.484 62.696 63.200 -0.033 0.000 0.790 534 S HN 0.001 nan 8.310 nan 0.000 0.510 535 Q N -0.108 119.611 119.800 -0.135 0.000 2.494 535 Q HA -0.131 4.209 4.340 -0.000 0.000 0.266 535 Q C -0.545 175.393 176.000 -0.104 0.000 1.053 535 Q CA 1.290 56.962 55.803 -0.218 0.000 1.029 535 Q CB -2.980 25.517 28.738 -0.402 0.000 1.423 535 Q HN 0.618 nan 8.270 nan 0.000 0.516 536 T N -0.356 114.156 114.554 -0.070 0.000 2.993 536 T HA 0.664 5.014 4.350 -0.000 0.000 0.312 536 T C -0.797 173.859 174.700 -0.074 0.000 1.115 536 T CA -0.394 61.674 62.100 -0.052 0.000 1.027 536 T CB 2.429 71.282 68.868 -0.026 0.000 1.116 536 T HN 0.003 nan 8.240 nan 0.000 0.464 537 V N 4.266 124.120 119.914 -0.099 0.000 2.686 537 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 537 V C -0.624 175.379 176.094 -0.151 0.000 1.065 537 V CA -0.885 61.340 62.300 -0.124 0.000 0.894 537 V CB 1.917 33.652 31.823 -0.147 0.000 1.004 537 V HN 0.948 nan 8.190 nan 0.000 0.424 538 Q N 3.330 123.041 119.800 -0.148 0.000 2.544 538 Q HA 0.938 5.278 4.340 -0.000 0.000 0.291 538 Q C -1.262 174.638 176.000 -0.167 0.000 1.068 538 Q CA -1.281 54.422 55.803 -0.166 0.000 0.785 538 Q CB 3.240 31.903 28.738 -0.125 0.000 1.481 538 Q HN 0.514 nan 8.270 nan 0.000 0.430 539 R N 0.322 120.716 120.500 -0.176 0.000 2.522 539 R HA 0.684 5.024 4.340 -0.000 0.000 0.283 539 R C -1.953 174.293 176.300 -0.090 0.000 1.074 539 R CA 0.156 56.168 56.100 -0.147 0.000 0.925 539 R CB 2.139 32.317 30.300 -0.204 0.000 1.205 539 R HN 0.878 nan 8.270 nan 0.000 0.436 540 A N 2.760 125.561 122.820 -0.031 0.000 2.302 540 A HA 0.733 5.053 4.320 -0.000 0.000 0.285 540 A C -0.910 176.715 177.584 0.068 0.000 1.105 540 A CA -0.491 51.573 52.037 0.045 0.000 0.816 540 A CB 1.370 20.395 19.000 0.042 0.000 1.067 540 A HN 0.606 nan 8.150 nan 0.000 0.489 541 V N 1.348 121.360 119.914 0.163 0.000 2.888 541 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 541 V C -0.344 175.886 176.094 0.227 0.000 1.114 541 V CA -0.320 62.074 62.300 0.156 0.000 0.940 541 V CB 2.496 34.413 31.823 0.156 0.000 1.021 541 V HN 0.987 nan 8.190 nan 0.000 0.426 542 S N 3.620 119.408 115.700 0.147 0.000 2.509 542 S HA 0.476 4.945 4.470 -0.000 0.000 0.297 542 S C 0.696 175.325 174.600 0.048 0.000 1.118 542 S CA -0.431 57.859 58.200 0.150 0.000 1.074 542 S CB 1.869 65.123 63.200 0.090 0.000 1.038 542 S HN 0.630 nan 8.310 nan 0.000 0.498 543 V N 2.782 122.690 119.914 -0.010 0.000 2.453 543 V HA -0.065 4.055 4.120 -0.000 0.000 0.247 543 V C 0.661 176.570 176.094 -0.308 0.000 1.048 543 V CA 0.981 63.103 62.300 -0.297 0.000 1.049 543 V CB -1.079 30.320 31.823 -0.707 0.000 0.672 543 V HN 0.934 nan 8.190 nan 0.000 0.457 544 N N 0.000 118.582 118.700 -0.197 0.000 1.763 544 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 544 N CA 0.000 52.969 53.050 -0.135 0.000 0.885 544 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667