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 1snu_1_B DATA FIRST_RESID 358 DATA SEQUENCE IDPSELTFVQ EIGSGQFGLV HLGYWLNKDK VAIKTIREGA MSEEDFIEEA DATA SEQUENCE EVMMKLSHPK LVQLYGVCLE QAPICLVFEF MEHGCLSDYL RTQRGLFAAE DATA SEQUENCE TLLGMCLDVC EGMAYLEEAC VIHRDLAARN CLVGENQVIK VSDFXXXXXX DATA SEQUENCE XXXXXXXXXX XXXPVKWASP EVFSFSRYSS KSDVWSFGVL MWEVFSEGKI DATA SEQUENCE PYENRSNSEV VEDISTGFRL YKPRLASTHV YQIMNHCWKE RPEDRPAFSR DATA SEQUENCE LLRQLAEIAE 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 358 I HA 0.000 nan 4.170 nan 0.000 0.288 358 I C 0.000 176.110 176.117 -0.012 0.000 1.063 358 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 358 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 359 D N 5.035 125.435 120.400 0.000 0.000 4.478 359 D HA -0.090 4.550 4.640 0.001 0.000 0.238 359 D C -2.498 173.834 176.300 0.053 0.000 1.056 359 D CA 0.435 54.435 54.000 -0.000 0.000 1.245 359 D CB 0.354 41.060 40.800 -0.158 0.000 0.794 359 D HN 0.188 nan 8.370 nan 0.000 0.394 360 P HA 0.219 nan 4.420 nan 0.000 0.287 360 P C -0.430 176.945 177.300 0.124 0.000 1.296 360 P CA -0.572 62.586 63.100 0.096 0.000 0.811 360 P CB 0.626 32.381 31.700 0.091 0.000 1.211 361 S N 0.238 115.996 115.700 0.096 0.000 3.806 361 S HA 0.004 4.474 4.470 0.001 0.000 0.218 361 S C 0.289 174.967 174.600 0.129 0.000 1.146 361 S CA 0.281 58.546 58.200 0.107 0.000 1.030 361 S CB -1.373 61.863 63.200 0.061 0.000 1.617 361 S HN 0.343 nan 8.310 nan 0.000 0.487 362 E N 1.571 121.889 120.200 0.197 0.000 2.989 362 E HA 0.269 4.619 4.350 0.001 0.000 0.207 362 E C -0.517 176.248 176.600 0.274 0.000 0.989 362 E CA -0.132 56.388 56.400 0.199 0.000 1.186 362 E CB 0.421 30.258 29.700 0.228 0.000 1.141 362 E HN 0.451 nan 8.360 nan 0.000 0.454 363 L N 0.196 121.571 121.223 0.253 0.000 2.333 363 L HA 0.578 4.918 4.340 0.001 0.000 0.269 363 L C -0.057 176.967 176.870 0.256 0.000 1.010 363 L CA -0.921 54.076 54.840 0.262 0.000 0.818 363 L CB 2.098 44.324 42.059 0.279 0.000 1.306 363 L HN -0.097 nan 8.230 nan 0.000 0.430 364 T N 1.261 115.944 114.554 0.216 0.000 2.833 364 T HA 0.444 4.795 4.350 0.001 0.000 0.297 364 T C -0.627 174.188 174.700 0.191 0.000 1.015 364 T CA -0.288 61.947 62.100 0.225 0.000 0.963 364 T CB 0.460 69.450 68.868 0.204 0.000 0.955 364 T HN 0.092 nan 8.240 nan 0.000 0.449 365 F N 3.298 123.245 119.950 -0.006 0.000 2.434 365 F HA 0.263 4.791 4.527 0.001 0.000 0.358 365 F C 1.251 177.047 175.800 -0.007 0.000 1.136 365 F CA -0.481 57.488 58.000 -0.052 0.000 1.157 365 F CB 0.572 39.468 39.000 -0.173 0.000 1.167 365 F HN 0.356 nan 8.300 nan 0.000 0.539 366 V N 1.931 121.894 119.914 0.083 0.000 2.403 366 V HA 0.034 4.154 4.120 0.001 0.000 0.239 366 V C 0.220 176.382 176.094 0.113 0.000 1.041 366 V CA 0.647 62.998 62.300 0.086 0.000 1.051 366 V CB -0.070 31.766 31.823 0.022 0.000 0.704 366 V HN 0.678 nan 8.190 nan 0.000 0.472 367 Q N -0.027 119.838 119.800 0.109 0.000 2.315 367 Q HA 0.316 4.656 4.340 0.001 0.000 0.273 367 Q C -0.867 175.223 176.000 0.150 0.000 1.053 367 Q CA -0.508 55.377 55.803 0.136 0.000 0.817 367 Q CB 2.235 31.003 28.738 0.050 0.000 1.326 367 Q HN 0.461 nan 8.270 nan 0.000 0.423 368 E N 3.789 124.058 120.200 0.114 0.000 2.265 368 E HA 0.101 4.451 4.350 0.001 0.000 0.272 368 E C -0.226 176.307 176.600 -0.112 0.000 1.067 368 E CA 0.263 56.539 56.400 -0.206 0.000 0.900 368 E CB 0.542 30.165 29.700 -0.128 0.000 1.017 368 E HN 0.720 nan 8.360 nan 0.000 0.431 369 I N 3.359 123.847 120.570 -0.138 0.000 4.181 369 I HA 0.296 4.467 4.170 0.001 0.000 0.331 369 I C 0.601 176.698 176.117 -0.034 0.000 1.312 369 I CA 0.198 61.481 61.300 -0.030 0.000 1.146 369 I CB 0.937 38.959 38.000 0.036 0.000 1.074 369 I HN 0.553 nan 8.210 nan 0.000 0.402 370 G N -0.788 107.965 108.800 -0.078 0.000 2.632 370 G HA2 0.587 4.547 3.960 0.001 0.000 0.292 370 G HA3 0.587 4.547 3.960 0.001 0.000 0.292 370 G C -1.265 173.605 174.900 -0.050 0.000 1.465 370 G CA -0.248 44.824 45.100 -0.047 0.000 0.824 370 G HN -0.001 nan 8.290 nan 0.000 0.509 371 S N -1.419 114.274 115.700 -0.012 0.000 2.840 371 S HA 0.962 5.432 4.470 0.001 0.000 0.307 371 S C -0.025 174.600 174.600 0.041 0.000 1.180 371 S CA -0.412 57.798 58.200 0.017 0.000 0.846 371 S CB 1.776 64.988 63.200 0.020 0.000 1.233 371 S HN 2.482 nan 8.310 nan 0.000 0.548 372 G N 0.947 109.788 108.800 0.069 0.000 2.594 372 G HA2 0.089 4.049 3.960 0.001 0.000 0.422 372 G HA3 0.089 4.049 3.960 0.001 0.000 0.422 372 G C -0.275 174.729 174.900 0.174 0.000 1.190 372 G CA -0.885 44.271 45.100 0.094 0.000 1.234 372 G HN 0.494 nan 8.290 nan 0.000 0.584 373 Q N -0.333 119.563 119.800 0.160 0.000 2.177 373 Q HA -0.211 4.129 4.340 0.001 0.000 0.338 373 Q C 0.549 176.718 176.000 0.282 0.000 1.142 373 Q CA 1.631 57.542 55.803 0.180 0.000 1.040 373 Q CB -0.580 28.262 28.738 0.172 0.000 1.339 373 Q HN 0.848 nan 8.270 nan 0.000 0.477 374 F N -2.678 117.290 119.950 0.030 0.000 3.020 374 F HA 0.299 4.827 4.527 0.001 0.000 0.392 374 F C 1.012 176.837 175.800 0.041 0.000 1.018 374 F CA 0.587 58.611 58.000 0.040 0.000 1.045 374 F CB 1.118 40.148 39.000 0.049 0.000 1.261 374 F HN 0.177 nan 8.300 nan 0.000 0.549 375 G N 0.559 109.472 108.800 0.188 0.000 2.357 375 G HA2 0.285 4.245 3.960 0.001 0.000 0.289 375 G HA3 0.285 4.245 3.960 0.001 0.000 0.289 375 G C -1.919 173.055 174.900 0.124 0.000 1.302 375 G CA -0.988 44.192 45.100 0.133 0.000 0.936 375 G HN 0.051 nan 8.290 nan 0.000 0.513 376 L N -0.495 120.808 121.223 0.134 0.000 2.304 376 L HA 0.903 5.243 4.340 0.001 0.000 0.268 376 L C 0.368 177.290 176.870 0.087 0.000 1.010 376 L CA -1.350 53.537 54.840 0.078 0.000 0.813 376 L CB 2.010 44.130 42.059 0.103 0.000 1.315 376 L HN 1.036 nan 8.230 nan 0.000 0.445 377 V N -2.958 116.917 119.914 -0.065 0.000 2.789 377 V HA 0.648 4.768 4.120 0.001 0.000 0.311 377 V C -1.029 174.927 176.094 -0.230 0.000 1.073 377 V CA -0.432 61.861 62.300 -0.011 0.000 0.921 377 V CB 1.863 33.684 31.823 -0.002 0.000 1.009 377 V HN 0.683 nan 8.190 nan 0.000 0.426 378 H N 2.771 121.830 119.070 -0.018 0.000 2.907 378 H HA 0.559 5.115 4.556 0.001 0.000 0.361 378 H C -1.257 173.977 175.328 -0.157 0.000 1.194 378 H CA -0.763 55.233 56.048 -0.086 0.000 1.152 378 H CB 2.703 32.353 29.762 -0.188 0.000 1.867 378 H HN 0.657 nan 8.280 nan 0.000 0.561 379 L N 1.404 122.590 121.223 -0.063 0.000 2.275 379 L HA 0.498 4.839 4.340 0.001 0.000 0.288 379 L C 0.202 176.854 176.870 -0.365 0.000 1.046 379 L CA 0.005 54.682 54.840 -0.272 0.000 0.805 379 L CB 0.776 42.643 42.059 -0.320 0.000 1.193 379 L HN 0.790 nan 8.230 nan 0.000 0.426 380 G N 2.971 111.459 108.800 -0.520 0.000 2.866 380 G HA2 0.533 4.493 3.960 0.001 0.000 0.289 380 G HA3 0.533 4.493 3.960 0.001 0.000 0.289 380 G C -2.249 172.240 174.900 -0.684 0.000 1.396 380 G CA -0.364 44.446 45.100 -0.484 0.000 0.848 380 G HN 0.417 nan 8.290 nan 0.000 0.515 381 Y N -1.089 119.176 120.300 -0.057 0.000 2.421 381 Y HA 0.449 4.999 4.550 0.000 0.000 0.339 381 Y C -1.069 174.864 175.900 0.055 0.000 0.996 381 Y CA -0.779 57.305 58.100 -0.026 0.000 1.046 381 Y CB 2.481 40.912 38.460 -0.049 0.000 1.226 381 Y HN 0.679 nan 8.280 nan 0.000 0.445 382 W N 5.933 127.213 121.300 -0.034 0.000 2.351 382 W HA 0.491 5.151 4.660 0.000 0.000 0.311 382 W C 0.019 176.511 176.519 -0.045 0.000 1.168 382 W CA -1.422 55.872 57.345 -0.084 0.000 1.200 382 W CB 0.504 29.824 29.460 -0.233 0.000 1.221 382 W HN 0.654 nan 8.180 nan 0.000 0.519 383 L N 6.035 127.006 121.223 -0.420 0.000 3.976 383 L HA -0.509 3.832 4.340 0.001 0.000 0.418 383 L C 0.946 177.671 176.870 -0.241 0.000 1.177 383 L CA 0.878 55.434 54.840 -0.474 0.000 0.968 383 L CB -1.703 39.834 42.059 -0.871 0.000 1.933 383 L HN 0.754 nan 8.230 nan 0.000 0.976 384 N N -0.818 117.830 118.700 -0.086 0.000 2.678 384 N HA -0.253 4.487 4.740 0.001 0.000 0.250 384 N C 1.310 176.729 175.510 -0.152 0.000 1.136 384 N CA 2.012 55.015 53.050 -0.079 0.000 0.757 384 N CB -0.379 38.046 38.487 -0.104 0.000 1.135 384 N HN 0.732 nan 8.380 nan 0.000 0.565 385 K N 0.297 120.620 120.400 -0.128 0.000 2.380 385 K HA 0.160 4.481 4.320 0.001 0.000 0.200 385 K C -0.377 176.218 176.600 -0.008 0.000 1.201 385 K CA 0.673 56.886 56.287 -0.122 0.000 0.916 385 K CB 0.642 33.028 32.500 -0.190 0.000 1.187 385 K HN -0.030 nan 8.250 nan 0.000 0.498 386 D N 1.638 122.066 120.400 0.046 0.000 2.217 386 D HA 0.140 4.780 4.640 0.001 0.000 0.243 386 D C -1.076 175.357 176.300 0.222 0.000 1.054 386 D CA -0.372 53.695 54.000 0.112 0.000 0.838 386 D CB 1.800 42.574 40.800 -0.044 0.000 1.162 386 D HN 0.065 nan 8.370 nan 0.000 0.472 387 K N 1.740 122.279 120.400 0.232 0.000 2.378 387 K HA 0.260 4.580 4.320 0.001 0.000 0.288 387 K C -0.243 176.368 176.600 0.018 0.000 1.057 387 K CA -0.287 55.988 56.287 -0.020 0.000 0.971 387 K CB 0.374 32.907 32.500 0.056 0.000 0.975 387 K HN 0.314 nan 8.250 nan 0.000 0.475 388 V N 0.171 120.003 119.914 -0.137 0.000 3.141 388 V HA 0.849 4.970 4.120 0.001 0.000 0.312 388 V C -1.004 175.148 176.094 0.097 0.000 1.157 388 V CA -1.090 61.255 62.300 0.075 0.000 1.041 388 V CB 1.876 33.698 31.823 -0.002 0.000 1.071 388 V HN 0.670 nan 8.190 nan 0.000 0.441 389 A N 2.903 125.867 122.820 0.241 0.000 2.508 389 A HA 0.776 5.097 4.320 0.001 0.000 0.336 389 A C -0.418 177.287 177.584 0.203 0.000 1.360 389 A CA -0.429 51.745 52.037 0.228 0.000 0.841 389 A CB -0.319 18.831 19.000 0.250 0.000 1.136 389 A HN 0.837 nan 8.150 nan 0.000 0.489 390 I N 2.006 122.592 120.570 0.025 0.000 2.452 390 I HA 0.124 4.294 4.170 0.001 0.000 0.287 390 I C 0.736 176.952 176.117 0.164 0.000 1.079 390 I CA 0.341 61.651 61.300 0.017 0.000 1.387 390 I CB 0.957 38.764 38.000 -0.321 0.000 1.404 390 I HN 0.583 nan 8.210 nan 0.000 0.522 391 K N 6.810 127.373 120.400 0.271 0.000 2.404 391 K HA 0.354 4.675 4.320 0.001 0.000 0.257 391 K C -0.445 176.313 176.600 0.264 0.000 1.026 391 K CA -0.515 55.950 56.287 0.297 0.000 0.951 391 K CB 0.696 33.449 32.500 0.421 0.000 1.203 391 K HN 0.725 nan 8.250 nan 0.000 0.446 392 T N 2.028 116.734 114.554 0.252 0.000 2.922 392 T HA 0.269 4.619 4.350 0.001 0.000 0.285 392 T C 1.359 176.100 174.700 0.068 0.000 1.005 392 T CA -1.053 61.140 62.100 0.154 0.000 1.061 392 T CB 0.905 69.899 68.868 0.209 0.000 1.007 392 T HN 0.250 nan 8.240 nan 0.000 0.502 393 I N 0.637 121.159 120.570 -0.080 0.000 4.732 393 I HA 0.438 4.608 4.170 0.001 0.000 0.183 393 I C 1.014 177.094 176.117 -0.061 0.000 0.976 393 I CA 0.430 61.660 61.300 -0.117 0.000 1.451 393 I CB -0.501 37.306 38.000 -0.323 0.000 1.312 393 I HN 0.944 nan 8.210 nan 0.000 0.434 394 R N -0.744 119.695 120.500 -0.102 0.000 3.288 394 R HA 0.054 4.394 4.340 0.001 0.000 0.284 394 R C -0.168 176.074 176.300 -0.097 0.000 0.967 394 R CA -0.249 55.805 56.100 -0.078 0.000 0.836 394 R CB -0.058 30.198 30.300 -0.074 0.000 1.344 394 R HN 0.327 nan 8.270 nan 0.000 0.534 395 E N -0.279 119.876 120.200 -0.076 0.000 2.347 395 E HA 0.061 4.412 4.350 0.001 0.000 0.196 395 E C 0.730 177.284 176.600 -0.076 0.000 1.008 395 E CA 1.204 57.561 56.400 -0.071 0.000 0.852 395 E CB 0.323 29.992 29.700 -0.052 0.000 0.783 395 E HN 0.637 nan 8.360 nan 0.000 0.505 396 G N 0.273 109.018 108.800 -0.092 0.000 2.759 396 G HA2 0.128 4.088 3.960 0.001 0.000 0.197 396 G HA3 0.128 4.088 3.960 0.001 0.000 0.197 396 G C 1.580 176.393 174.900 -0.145 0.000 1.067 396 G CA 0.393 45.436 45.100 -0.095 0.000 0.742 396 G HN 0.244 nan 8.290 nan 0.000 0.651 397 A N 0.089 122.783 122.820 -0.211 0.000 1.969 397 A HA -0.047 4.274 4.320 0.001 0.000 0.223 397 A C 1.250 178.602 177.584 -0.388 0.000 1.218 397 A CA 1.792 53.588 52.037 -0.400 0.000 0.667 397 A CB -0.271 18.453 19.000 -0.460 0.000 0.826 397 A HN 0.415 nan 8.150 nan 0.000 0.472 398 M N -2.754 116.719 119.600 -0.210 0.000 2.683 398 M HA 0.323 4.803 4.480 0.001 0.000 0.274 398 M C -1.063 175.216 176.300 -0.035 0.000 1.272 398 M CA -0.535 54.709 55.300 -0.093 0.000 0.833 398 M CB 2.544 35.148 32.600 0.007 0.000 1.708 398 M HN 0.131 nan 8.290 nan 0.000 0.463 399 S N 0.400 116.111 115.700 0.018 0.000 2.585 399 S HA 0.244 4.714 4.470 0.001 0.000 0.277 399 S C 0.702 175.336 174.600 0.057 0.000 1.241 399 S CA -0.875 57.339 58.200 0.025 0.000 1.041 399 S CB 1.465 64.683 63.200 0.030 0.000 0.987 399 S HN 0.613 nan 8.310 nan 0.000 0.512 400 E N 2.126 122.347 120.200 0.035 0.000 2.065 400 E HA -0.267 4.083 4.350 0.001 0.000 0.201 400 E C 2.014 178.672 176.600 0.096 0.000 1.016 400 E CA 2.027 58.457 56.400 0.050 0.000 0.818 400 E CB -0.265 29.450 29.700 0.025 0.000 0.749 400 E HN 0.968 nan 8.360 nan 0.000 0.453 401 E N 0.664 120.906 120.200 0.070 0.000 2.107 401 E HA -0.189 4.161 4.350 0.001 0.000 0.191 401 E C 1.785 178.433 176.600 0.079 0.000 0.982 401 E CA 1.354 57.794 56.400 0.066 0.000 0.809 401 E CB -0.138 29.586 29.700 0.040 0.000 0.756 401 E HN 0.012 nan 8.360 nan 0.000 0.459 402 D N -0.221 120.232 120.400 0.089 0.000 2.149 402 D HA -0.199 4.441 4.640 0.001 0.000 0.198 402 D C 1.588 177.968 176.300 0.134 0.000 0.990 402 D CA 1.030 55.087 54.000 0.094 0.000 0.839 402 D CB -0.258 40.597 40.800 0.091 0.000 0.948 402 D HN 0.323 nan 8.370 nan 0.000 0.460 403 F N 0.619 120.581 119.950 0.021 0.000 2.163 403 F HA 0.091 4.619 4.527 0.001 0.000 0.297 403 F C 2.020 177.829 175.800 0.014 0.000 1.094 403 F CA 0.919 58.935 58.000 0.028 0.000 1.290 403 F CB -0.174 38.840 39.000 0.023 0.000 1.017 403 F HN -0.065 nan 8.300 nan 0.000 0.483 404 I N 0.033 120.685 120.570 0.137 0.000 2.700 404 I HA -0.232 3.938 4.170 0.001 0.000 0.261 404 I C 2.025 178.110 176.117 -0.054 0.000 1.219 404 I CA 1.308 62.624 61.300 0.027 0.000 1.463 404 I CB -0.465 37.583 38.000 0.080 0.000 1.092 404 I HN 0.303 nan 8.210 nan 0.000 0.452 405 E N 0.386 120.559 120.200 -0.045 0.000 2.250 405 E HA -0.099 4.251 4.350 0.001 0.000 0.192 405 E C 1.895 178.445 176.600 -0.083 0.000 0.986 405 E CA 0.371 56.744 56.400 -0.044 0.000 0.849 405 E CB 0.323 30.018 29.700 -0.009 0.000 0.797 405 E HN 0.465 nan 8.360 nan 0.000 0.482 406 E N 0.080 120.194 120.200 -0.144 0.000 2.060 406 E HA -0.023 4.327 4.350 0.001 0.000 0.189 406 E C 1.959 178.417 176.600 -0.236 0.000 0.974 406 E CA 0.595 56.896 56.400 -0.165 0.000 0.808 406 E CB 0.064 29.666 29.700 -0.164 0.000 0.768 406 E HN 0.142 nan 8.360 nan 0.000 0.453 407 A N 1.508 124.075 122.820 -0.421 0.000 2.070 407 A HA -0.241 4.079 4.320 0.001 0.000 0.220 407 A C 1.970 179.423 177.584 -0.219 0.000 1.159 407 A CA 1.529 53.322 52.037 -0.406 0.000 0.656 407 A CB -0.442 18.205 19.000 -0.588 0.000 0.800 407 A HN 0.283 nan 8.150 nan 0.000 0.453 408 E N -0.164 119.936 120.200 -0.166 0.000 2.072 408 E HA -0.123 4.228 4.350 0.001 0.000 0.191 408 E C 1.649 178.217 176.600 -0.054 0.000 0.985 408 E CA 1.532 57.879 56.400 -0.090 0.000 0.801 408 E CB -0.080 29.581 29.700 -0.065 0.000 0.750 408 E HN 0.326 nan 8.360 nan 0.000 0.452 409 V N 1.006 120.893 119.914 -0.046 0.000 2.591 409 V HA -0.166 3.954 4.120 0.001 0.000 0.249 409 V C 2.410 178.532 176.094 0.047 0.000 1.053 409 V CA 1.404 63.704 62.300 0.001 0.000 1.068 409 V CB -0.342 31.483 31.823 0.004 0.000 0.689 409 V HN 0.372 nan 8.190 nan 0.000 0.462 410 M N -0.877 118.737 119.600 0.023 0.000 2.213 410 M HA -0.177 4.303 4.480 0.001 0.000 0.263 410 M C 2.126 178.475 176.300 0.082 0.000 1.062 410 M CA 1.802 57.158 55.300 0.094 0.000 1.105 410 M CB -0.121 32.436 32.600 -0.073 0.000 1.385 410 M HN 0.291 nan 8.290 nan 0.000 0.417 411 M N -1.048 118.551 119.600 -0.001 0.000 2.319 411 M HA -0.180 4.300 4.480 0.001 0.000 0.265 411 M C 1.982 178.300 176.300 0.030 0.000 1.068 411 M CA 1.178 56.472 55.300 -0.011 0.000 1.118 411 M CB -0.355 32.217 32.600 -0.048 0.000 1.395 411 M HN 0.043 nan 8.290 nan 0.000 0.435 412 K N 1.183 121.611 120.400 0.046 0.000 2.026 412 K HA 0.024 4.344 4.320 0.001 0.000 0.208 412 K C 0.425 177.091 176.600 0.110 0.000 1.048 412 K CA 0.904 57.226 56.287 0.059 0.000 0.929 412 K CB -0.305 32.221 32.500 0.044 0.000 0.713 412 K HN 0.199 nan 8.250 nan 0.000 0.439 413 L N 0.796 122.118 121.223 0.165 0.000 2.436 413 L HA 0.243 4.584 4.340 0.001 0.000 0.265 413 L C -0.419 176.579 176.870 0.215 0.000 1.168 413 L CA -0.461 54.544 54.840 0.275 0.000 0.815 413 L CB 1.347 43.579 42.059 0.289 0.000 1.109 413 L HN 0.163 nan 8.230 nan 0.000 0.462 414 S N 0.596 116.385 115.700 0.147 0.000 2.586 414 S HA 0.473 4.944 4.470 0.001 0.000 0.296 414 S C -1.248 173.073 174.600 -0.465 0.000 1.120 414 S CA -0.919 57.229 58.200 -0.087 0.000 0.927 414 S CB 1.103 64.290 63.200 -0.022 0.000 1.114 414 S HN 0.801 nan 8.310 nan 0.000 0.453 415 H N 2.415 121.167 119.070 -0.529 0.000 3.094 415 H HA 0.308 4.864 4.556 0.001 0.000 0.335 415 H C -2.779 172.372 175.328 -0.296 0.000 1.254 415 H CA -1.221 54.467 56.048 -0.600 0.000 1.240 415 H CB 2.122 31.279 29.762 -1.009 0.000 1.936 415 H HN 0.384 nan 8.280 nan 0.000 0.536 416 P HA -0.111 nan 4.420 nan 0.000 0.222 416 P C 0.540 177.812 177.300 -0.047 0.000 1.142 416 P CA 1.021 63.962 63.100 -0.265 0.000 0.788 416 P CB 0.346 31.846 31.700 -0.334 0.000 0.767 417 K N -0.606 119.912 120.400 0.196 0.000 2.498 417 K HA 0.295 4.616 4.320 0.001 0.000 0.207 417 K C 0.335 176.974 176.600 0.066 0.000 1.033 417 K CA -0.235 56.131 56.287 0.131 0.000 1.138 417 K CB 0.349 32.929 32.500 0.135 0.000 0.860 417 K HN 0.283 nan 8.250 nan 0.000 0.490 418 L N 1.133 122.393 121.223 0.063 0.000 2.349 418 L HA 0.336 4.676 4.340 0.001 0.000 0.278 418 L C 0.032 177.008 176.870 0.176 0.000 0.996 418 L CA -1.138 53.770 54.840 0.113 0.000 0.825 418 L CB 2.182 44.252 42.059 0.018 0.000 1.243 418 L HN -0.291 nan 8.230 nan 0.000 0.412 419 V N 3.562 123.604 119.914 0.214 0.000 2.681 419 V HA -0.134 3.987 4.120 0.001 0.000 0.306 419 V C 0.556 176.764 176.094 0.190 0.000 1.077 419 V CA 0.501 62.877 62.300 0.128 0.000 1.224 419 V CB 0.473 32.308 31.823 0.021 0.000 0.879 419 V HN 0.772 nan 8.190 nan 0.000 0.494 420 Q N 2.735 122.600 119.800 0.109 0.000 2.260 420 Q HA 0.531 4.871 4.340 0.001 0.000 0.242 420 Q C -0.691 175.333 176.000 0.041 0.000 0.932 420 Q CA -0.829 54.999 55.803 0.042 0.000 0.891 420 Q CB 1.799 30.482 28.738 -0.092 0.000 1.222 420 Q HN 0.550 nan 8.270 nan 0.000 0.453 421 L N 1.062 122.221 121.223 -0.106 0.000 2.325 421 L HA 0.221 4.562 4.340 0.001 0.000 0.278 421 L C -0.641 176.036 176.870 -0.321 0.000 1.023 421 L CA 0.225 54.903 54.840 -0.271 0.000 0.811 421 L CB 0.955 42.812 42.059 -0.336 0.000 1.249 421 L HN 0.684 nan 8.230 nan 0.000 0.431 422 Y N 2.272 122.405 120.300 -0.279 0.000 2.396 422 Y HA 0.513 5.063 4.550 0.000 0.000 0.292 422 Y C 1.263 176.888 175.900 -0.459 0.000 1.128 422 Y CA 0.656 58.549 58.100 -0.346 0.000 1.194 422 Y CB 0.787 38.986 38.460 -0.436 0.000 1.124 422 Y HN 0.664 nan 8.280 nan 0.000 0.543 423 G N -0.798 107.832 108.800 -0.284 0.000 2.428 423 G HA2 0.444 4.405 3.960 0.001 0.000 0.304 423 G HA3 0.444 4.405 3.960 0.001 0.000 0.304 423 G C -1.988 172.766 174.900 -0.244 0.000 1.303 423 G CA -0.174 44.756 45.100 -0.283 0.000 0.825 423 G HN 0.184 nan 8.290 nan 0.000 0.484 424 V N -3.639 116.182 119.914 -0.154 0.000 2.962 424 V HA 0.807 4.927 4.120 0.001 0.000 0.313 424 V C -0.677 175.410 176.094 -0.010 0.000 1.099 424 V CA -1.100 61.164 62.300 -0.059 0.000 0.971 424 V CB 1.487 33.299 31.823 -0.019 0.000 1.028 424 V HN 1.075 nan 8.190 nan 0.000 0.430 425 C N 3.710 123.038 119.300 0.048 0.000 2.335 425 C HA 0.622 5.083 4.460 0.001 0.000 0.318 425 C C 0.996 176.016 174.990 0.051 0.000 1.150 425 C CA -0.339 58.704 59.018 0.041 0.000 1.466 425 C CB -0.310 27.457 27.740 0.046 0.000 2.024 425 C HN 0.916 nan 8.230 nan 0.000 0.429 426 L N 2.265 123.517 121.223 0.048 0.000 2.766 426 L HA 0.136 4.476 4.340 0.001 0.000 0.242 426 L C 2.112 178.994 176.870 0.020 0.000 1.136 426 L CA 0.220 55.087 54.840 0.045 0.000 0.933 426 L CB -0.205 41.896 42.059 0.070 0.000 1.241 426 L HN 0.733 nan 8.230 nan 0.000 0.522 427 E N 0.826 121.036 120.200 0.017 0.000 2.510 427 E HA -0.072 4.278 4.350 0.001 0.000 0.202 427 E C -0.019 176.579 176.600 -0.003 0.000 1.072 427 E CA 0.344 56.750 56.400 0.010 0.000 0.883 427 E CB 0.083 29.792 29.700 0.015 0.000 0.818 427 E HN 0.492 nan 8.360 nan 0.000 0.548 428 Q N -2.485 117.307 119.800 -0.013 0.000 0.300 428 Q HA 0.111 4.452 4.340 0.001 0.000 0.244 428 Q C -0.277 175.696 176.000 -0.045 0.000 1.091 428 Q CA 0.036 55.820 55.803 -0.031 0.000 0.268 428 Q CB -1.463 27.259 28.738 -0.026 0.000 5.582 428 Q HN 0.898 nan 8.270 nan 0.000 0.289 429 A N -2.046 120.740 122.820 -0.056 0.000 6.171 429 A HA -0.043 4.277 4.320 0.001 0.000 0.224 429 A C -2.528 175.005 177.584 -0.085 0.000 2.376 429 A CA -0.020 51.974 52.037 -0.070 0.000 0.695 429 A CB -2.151 16.803 19.000 -0.077 0.000 0.858 429 A HN 0.528 nan 8.150 nan 0.000 0.344 430 P HA 0.335 nan 4.420 nan 0.000 0.259 430 P C 0.021 177.254 177.300 -0.112 0.000 1.211 430 P CA 0.238 63.278 63.100 -0.099 0.000 0.810 430 P CB -0.033 31.625 31.700 -0.071 0.000 0.815 431 I N 3.991 124.449 120.570 -0.187 0.000 2.775 431 I HA -0.070 4.100 4.170 0.001 0.000 0.290 431 I C 0.899 176.850 176.117 -0.277 0.000 1.203 431 I CA 0.936 62.093 61.300 -0.238 0.000 1.433 431 I CB 0.023 37.790 38.000 -0.387 0.000 1.354 431 I HN 0.532 nan 8.210 nan 0.000 0.579 432 C N 6.385 125.637 119.300 -0.079 0.000 3.171 432 C HA 0.723 5.183 4.460 0.001 0.000 0.308 432 C C -1.026 174.077 174.990 0.189 0.000 1.334 432 C CA -1.076 57.977 59.018 0.057 0.000 1.473 432 C CB 1.327 29.151 27.740 0.140 0.000 1.866 432 C HN 0.575 nan 8.230 nan 0.000 0.465 433 L N 2.083 123.437 121.223 0.219 0.000 2.346 433 L HA 0.715 5.055 4.340 0.001 0.000 0.276 433 L C -0.284 176.495 176.870 -0.152 0.000 1.006 433 L CA -0.430 54.410 54.840 0.001 0.000 0.817 433 L CB 2.000 44.043 42.059 -0.026 0.000 1.272 433 L HN 0.754 nan 8.230 nan 0.000 0.421 434 V N 4.897 124.621 119.914 -0.316 0.000 2.313 434 V HA 0.423 4.543 4.120 0.001 0.000 0.278 434 V C -0.323 175.630 176.094 -0.234 0.000 1.017 434 V CA -0.510 61.667 62.300 -0.203 0.000 0.823 434 V CB 0.420 32.123 31.823 -0.200 0.000 1.010 434 V HN 0.408 nan 8.190 nan 0.000 0.443 435 F N 2.235 122.224 119.950 0.065 0.000 2.440 435 F HA 0.502 5.029 4.527 0.000 0.000 0.328 435 F C 1.010 176.938 175.800 0.214 0.000 1.070 435 F CA -1.110 56.937 58.000 0.078 0.000 1.011 435 F CB 0.937 39.937 39.000 0.000 0.000 1.226 435 F HN 0.598 nan 8.300 nan 0.000 0.491 436 E N 0.626 121.066 120.200 0.401 0.000 2.422 436 E HA 0.064 4.415 4.350 0.001 0.000 0.260 436 E C -1.268 175.516 176.600 0.306 0.000 1.108 436 E CA -0.368 56.281 56.400 0.414 0.000 0.943 436 E CB 0.554 30.365 29.700 0.184 0.000 0.961 436 E HN 0.460 nan 8.360 nan 0.000 0.443 437 F N 2.449 122.491 119.950 0.153 0.000 2.410 437 F HA 0.251 4.778 4.527 0.000 0.000 0.349 437 F C -0.374 175.439 175.800 0.021 0.000 1.117 437 F CA -1.114 56.917 58.000 0.052 0.000 1.104 437 F CB 1.076 40.077 39.000 0.002 0.000 1.122 437 F HN 0.362 nan 8.300 nan 0.000 0.483 438 M N 5.389 124.488 119.600 -0.835 0.000 2.261 438 M HA 0.094 4.574 4.480 0.001 0.000 0.349 438 M C 0.802 176.631 176.300 -0.784 0.000 1.305 438 M CA -0.212 54.745 55.300 -0.572 0.000 1.240 438 M CB 0.327 32.682 32.600 -0.409 0.000 1.394 438 M HN 0.627 nan 8.290 nan 0.000 0.438 439 E N 1.397 121.371 120.200 -0.376 0.000 2.494 439 E HA -0.171 4.180 4.350 0.001 0.000 0.209 439 E C 0.376 176.755 176.600 -0.368 0.000 1.185 439 E CA 1.208 57.514 56.400 -0.156 0.000 0.940 439 E CB -0.178 29.461 29.700 -0.102 0.000 0.902 439 E HN 0.440 nan 8.360 nan 0.000 0.577 440 H N -2.207 116.757 119.070 -0.177 0.000 3.480 440 H HA 0.279 4.836 4.556 0.000 0.000 0.257 440 H C 0.793 176.035 175.328 -0.143 0.000 1.196 440 H CA 0.393 56.348 56.048 -0.154 0.000 1.100 440 H CB 0.407 29.969 29.762 -0.333 0.000 1.683 440 H HN 0.210 nan 8.280 nan 0.000 0.702 441 G N 1.138 109.889 108.800 -0.082 0.000 2.697 441 G HA2 -0.301 3.659 3.960 0.001 0.000 0.240 441 G HA3 -0.301 3.659 3.960 0.001 0.000 0.240 441 G C 0.631 175.495 174.900 -0.060 0.000 1.346 441 G CA -0.290 44.774 45.100 -0.060 0.000 0.887 441 G HN 0.662 nan 8.290 nan 0.000 0.569 442 C N -1.011 118.278 119.300 -0.018 0.000 2.656 442 C HA 0.638 5.098 4.460 0.001 0.000 0.391 442 C C 2.150 177.171 174.990 0.052 0.000 1.300 442 C CA -0.006 59.003 59.018 -0.014 0.000 2.302 442 C CB 0.603 28.333 27.740 -0.018 0.000 2.655 442 C HN 1.345 nan 8.230 nan 0.000 0.656 443 L N 2.349 123.592 121.223 0.033 0.000 2.131 443 L HA -0.024 4.316 4.340 0.001 0.000 0.210 443 L C 2.604 179.532 176.870 0.095 0.000 1.092 443 L CA 2.088 56.977 54.840 0.081 0.000 0.759 443 L CB -1.348 40.722 42.059 0.018 0.000 0.903 443 L HN 1.010 nan 8.230 nan 0.000 0.435 444 S N -0.367 115.369 115.700 0.061 0.000 2.378 444 S HA -0.219 4.251 4.470 0.001 0.000 0.221 444 S C 1.621 176.269 174.600 0.080 0.000 1.037 444 S CA 1.812 60.050 58.200 0.065 0.000 1.069 444 S CB -0.332 62.895 63.200 0.046 0.000 1.006 444 S HN 0.577 nan 8.310 nan 0.000 0.423 445 D N -0.756 119.698 120.400 0.090 0.000 2.264 445 D HA -0.066 4.574 4.640 0.001 0.000 0.208 445 D C 1.489 177.868 176.300 0.132 0.000 0.966 445 D CA 0.723 54.782 54.000 0.098 0.000 0.864 445 D CB -0.242 40.613 40.800 0.092 0.000 0.933 445 D HN 0.539 nan 8.370 nan 0.000 0.499 446 Y N 0.930 121.249 120.300 0.032 0.000 2.395 446 Y HA 0.026 4.576 4.550 0.000 0.000 0.293 446 Y C 2.016 177.976 175.900 0.100 0.000 1.123 446 Y CA 0.721 58.850 58.100 0.049 0.000 1.227 446 Y CB -0.144 38.330 38.460 0.024 0.000 1.012 446 Y HN -0.115 nan 8.280 nan 0.000 0.552 447 L N -0.882 120.328 121.223 -0.021 0.000 2.131 447 L HA -0.101 4.239 4.340 0.001 0.000 0.206 447 L C 2.417 179.286 176.870 -0.002 0.000 1.087 447 L CA 0.804 55.592 54.840 -0.087 0.000 0.767 447 L CB -0.277 41.693 42.059 -0.148 0.000 0.917 447 L HN -0.006 nan 8.230 nan 0.000 0.441 448 R N 0.012 120.514 120.500 0.004 0.000 2.088 448 R HA -0.102 4.239 4.340 0.001 0.000 0.232 448 R C 1.194 177.495 176.300 0.002 0.000 1.136 448 R CA 1.515 57.626 56.100 0.017 0.000 0.926 448 R CB -0.989 29.331 30.300 0.035 0.000 0.837 448 R HN 0.382 nan 8.270 nan 0.000 0.429 449 T N -1.402 113.142 114.554 -0.016 0.000 2.918 449 T HA 0.091 4.442 4.350 0.001 0.000 0.302 449 T C 0.335 174.968 174.700 -0.112 0.000 1.045 449 T CA -0.046 62.028 62.100 -0.043 0.000 1.114 449 T CB 1.364 70.218 68.868 -0.023 0.000 0.965 449 T HN 0.405 nan 8.240 nan 0.000 0.540 450 Q N -0.663 119.046 119.800 -0.151 0.000 2.393 450 Q HA -0.153 4.187 4.340 0.001 0.000 0.211 450 Q C 0.457 176.309 176.000 -0.247 0.000 0.653 450 Q CA 0.906 56.531 55.803 -0.298 0.000 1.331 450 Q CB -1.298 27.137 28.738 -0.505 0.000 1.349 450 Q HN 0.851 nan 8.270 nan 0.000 0.824 451 R N -0.717 119.750 120.500 -0.056 0.000 2.944 451 R HA 0.207 4.547 4.340 0.001 0.000 0.279 451 R C 1.445 177.720 176.300 -0.042 0.000 1.048 451 R CA 1.289 57.411 56.100 0.038 0.000 1.196 451 R CB -0.316 29.997 30.300 0.022 0.000 1.134 451 R HN 0.431 nan 8.270 nan 0.000 0.525 452 G N 0.628 109.441 108.800 0.021 0.000 2.291 452 G HA2 -0.274 3.686 3.960 0.001 0.000 0.287 452 G HA3 -0.274 3.686 3.960 0.001 0.000 0.287 452 G C 0.446 175.291 174.900 -0.092 0.000 0.998 452 G CA 0.990 46.080 45.100 -0.016 0.000 0.728 452 G HN 0.471 nan 8.290 nan 0.000 0.519 453 L N -1.291 119.787 121.223 -0.242 0.000 2.857 453 L HA 0.446 4.787 4.340 0.001 0.000 0.249 453 L C 0.131 176.700 176.870 -0.503 0.000 1.172 453 L CA -0.328 54.280 54.840 -0.386 0.000 0.980 453 L CB 0.143 41.894 42.059 -0.514 0.000 1.299 453 L HN 0.147 nan 8.230 nan 0.000 0.535 454 F N 0.220 120.121 119.950 -0.082 0.000 2.507 454 F HA 0.642 5.169 4.527 0.001 0.000 0.327 454 F C 0.567 176.337 175.800 -0.051 0.000 1.068 454 F CA -0.836 57.116 58.000 -0.079 0.000 0.965 454 F CB 1.438 40.368 39.000 -0.116 0.000 1.192 454 F HN -0.201 nan 8.300 nan 0.000 0.476 455 A N 0.989 123.913 122.820 0.174 0.000 2.317 455 A HA 0.671 4.991 4.320 0.001 0.000 0.327 455 A C 0.784 178.432 177.584 0.107 0.000 1.178 455 A CA -0.092 52.008 52.037 0.105 0.000 0.817 455 A CB 0.940 19.983 19.000 0.071 0.000 1.189 455 A HN 1.015 nan 8.150 nan 0.000 0.489 456 A N 1.570 124.460 122.820 0.117 0.000 1.971 456 A HA -0.218 4.103 4.320 0.001 0.000 0.222 456 A C 1.410 179.078 177.584 0.140 0.000 1.182 456 A CA 2.129 54.272 52.037 0.178 0.000 0.649 456 A CB -0.685 18.447 19.000 0.219 0.000 0.818 456 A HN 0.896 nan 8.150 nan 0.000 0.458 457 E N -1.073 119.189 120.200 0.103 0.000 2.510 457 E HA -0.069 4.281 4.350 0.001 0.000 0.202 457 E C 1.149 177.785 176.600 0.060 0.000 1.072 457 E CA 1.051 57.500 56.400 0.082 0.000 0.883 457 E CB -0.193 29.546 29.700 0.065 0.000 0.818 457 E HN 0.682 nan 8.360 nan 0.000 0.548 458 T N -0.083 114.497 114.554 0.043 0.000 3.098 458 T HA 0.110 4.460 4.350 0.001 0.000 0.246 458 T C 1.798 176.447 174.700 -0.085 0.000 0.983 458 T CA -0.238 61.882 62.100 0.033 0.000 1.094 458 T CB 0.112 69.057 68.868 0.129 0.000 1.035 458 T HN 0.020 nan 8.240 nan 0.000 0.456 459 L N 1.320 122.402 121.223 -0.235 0.000 2.127 459 L HA -0.032 4.308 4.340 0.001 0.000 0.211 459 L C 2.318 178.878 176.870 -0.516 0.000 1.089 459 L CA 0.901 55.388 54.840 -0.589 0.000 0.757 459 L CB -0.520 40.928 42.059 -1.018 0.000 0.899 459 L HN 0.192 nan 8.230 nan 0.000 0.434 460 L N 0.039 121.143 121.223 -0.199 0.000 2.156 460 L HA 0.036 4.376 4.340 0.001 0.000 0.208 460 L C 2.311 179.210 176.870 0.047 0.000 1.095 460 L CA 1.684 56.570 54.840 0.078 0.000 0.770 460 L CB -0.823 41.392 42.059 0.258 0.000 0.914 460 L HN 0.092 nan 8.230 nan 0.000 0.439 461 G N -0.634 108.174 108.800 0.013 0.000 2.422 461 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 461 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 461 G C 1.514 176.425 174.900 0.017 0.000 1.140 461 G CA 0.975 46.093 45.100 0.029 0.000 0.775 461 G HN 0.394 nan 8.290 nan 0.000 0.545 462 M N -0.082 119.497 119.600 -0.035 0.000 2.117 462 M HA -0.063 4.417 4.480 0.001 0.000 0.262 462 M C 2.704 179.009 176.300 0.008 0.000 1.065 462 M CA 0.956 56.230 55.300 -0.044 0.000 1.114 462 M CB -0.452 32.067 32.600 -0.134 0.000 1.361 462 M HN 0.270 nan 8.290 nan 0.000 0.408 463 C N 0.391 119.701 119.300 0.016 0.000 2.432 463 C HA -0.121 4.340 4.460 0.001 0.000 0.277 463 C C 2.674 177.837 174.990 0.287 0.000 1.249 463 C CA 0.647 59.753 59.018 0.147 0.000 1.725 463 C CB -1.032 26.804 27.740 0.161 0.000 2.028 463 C HN 0.518 nan 8.230 nan 0.000 0.477 464 L N 0.630 121.965 121.223 0.186 0.000 2.079 464 L HA -0.182 4.159 4.340 0.001 0.000 0.210 464 L C 2.283 179.213 176.870 0.100 0.000 1.081 464 L CA 1.464 56.391 54.840 0.146 0.000 0.752 464 L CB -0.590 41.531 42.059 0.102 0.000 0.896 464 L HN 0.384 nan 8.230 nan 0.000 0.433 465 D N -0.696 119.754 120.400 0.083 0.000 2.097 465 D HA -0.150 4.491 4.640 0.001 0.000 0.197 465 D C 2.324 178.652 176.300 0.045 0.000 0.984 465 D CA 1.148 55.183 54.000 0.058 0.000 0.826 465 D CB -0.242 40.582 40.800 0.040 0.000 0.973 465 D HN 0.088 nan 8.370 nan 0.000 0.460 466 V N 0.669 120.638 119.914 0.093 0.000 2.287 466 V HA -0.275 3.846 4.120 0.001 0.000 0.248 466 V C 2.762 178.842 176.094 -0.024 0.000 1.053 466 V CA 1.423 63.780 62.300 0.096 0.000 1.027 466 V CB -0.500 31.485 31.823 0.269 0.000 0.646 466 V HN 0.333 nan 8.190 nan 0.000 0.447 467 C N -0.120 119.197 119.300 0.029 0.000 2.413 467 C HA -0.184 4.276 4.460 0.001 0.000 0.277 467 C C 2.711 177.571 174.990 -0.216 0.000 1.265 467 C CA 1.603 60.473 59.018 -0.248 0.000 1.752 467 C CB -1.016 26.654 27.740 -0.117 0.000 1.998 467 C HN 0.646 nan 8.230 nan 0.000 0.489 468 E N -0.349 119.788 120.200 -0.104 0.000 2.106 468 E HA -0.076 4.274 4.350 0.001 0.000 0.192 468 E C 2.290 178.697 176.600 -0.322 0.000 0.984 468 E CA 1.269 57.606 56.400 -0.104 0.000 0.806 468 E CB -0.353 29.381 29.700 0.056 0.000 0.750 468 E HN 0.771 nan 8.360 nan 0.000 0.458 469 G N 0.817 109.438 108.800 -0.297 0.000 2.404 469 G HA2 -0.226 3.734 3.960 0.001 0.000 0.215 469 G HA3 -0.226 3.734 3.960 0.001 0.000 0.215 469 G C 1.458 176.104 174.900 -0.423 0.000 1.174 469 G CA 0.566 45.436 45.100 -0.384 0.000 0.780 469 G HN 0.056 nan 8.290 nan 0.000 0.537 470 M N 1.468 120.736 119.600 -0.554 0.000 2.108 470 M HA 0.055 4.536 4.480 0.001 0.000 0.261 470 M C 2.970 178.856 176.300 -0.691 0.000 1.066 470 M CA 1.040 55.791 55.300 -0.916 0.000 1.107 470 M CB -1.473 29.943 32.600 -1.973 0.000 1.356 470 M HN 0.312 nan 8.290 nan 0.000 0.406 471 A N -0.842 121.709 122.820 -0.449 0.000 1.908 471 A HA -0.240 4.080 4.320 0.001 0.000 0.218 471 A C 2.213 179.701 177.584 -0.161 0.000 1.181 471 A CA 1.737 53.673 52.037 -0.169 0.000 0.627 471 A CB -1.253 17.692 19.000 -0.092 0.000 0.818 471 A HN 0.534 nan 8.150 nan 0.000 0.445 472 Y N 0.325 120.410 120.300 -0.358 0.000 2.181 472 Y HA -0.126 4.424 4.550 0.001 0.000 0.288 472 Y C 1.947 177.696 175.900 -0.252 0.000 1.146 472 Y CA 1.770 59.681 58.100 -0.315 0.000 1.164 472 Y CB -0.198 37.946 38.460 -0.526 0.000 0.982 472 Y HN 0.214 nan 8.280 nan 0.000 0.515 473 L N 0.167 121.232 121.223 -0.263 0.000 2.056 473 L HA -0.188 4.152 4.340 0.001 0.000 0.207 473 L C 2.583 179.321 176.870 -0.221 0.000 1.078 473 L CA 1.857 56.528 54.840 -0.283 0.000 0.749 473 L CB -0.684 41.219 42.059 -0.259 0.000 0.901 473 L HN 0.325 nan 8.230 nan 0.000 0.433 474 E N 0.680 120.786 120.200 -0.156 0.000 2.070 474 E HA -0.327 4.023 4.350 0.001 0.000 0.197 474 E C 2.043 178.594 176.600 -0.082 0.000 1.004 474 E CA 1.812 58.196 56.400 -0.028 0.000 0.805 474 E CB -0.061 29.712 29.700 0.122 0.000 0.744 474 E HN 0.462 nan 8.360 nan 0.000 0.451 475 E N -0.366 119.745 120.200 -0.149 0.000 2.153 475 E HA -0.166 4.185 4.350 0.001 0.000 0.194 475 E C 1.670 178.149 176.600 -0.201 0.000 0.988 475 E CA 0.911 57.214 56.400 -0.161 0.000 0.811 475 E CB -0.105 29.484 29.700 -0.186 0.000 0.746 475 E HN 0.360 nan 8.360 nan 0.000 0.466 476 A N -0.054 122.589 122.820 -0.295 0.000 2.208 476 A HA 0.056 4.377 4.320 0.001 0.000 0.209 476 A C 1.015 178.514 177.584 -0.141 0.000 1.161 476 A CA 0.547 52.429 52.037 -0.257 0.000 0.782 476 A CB -0.461 18.322 19.000 -0.362 0.000 0.816 476 A HN 0.478 nan 8.150 nan 0.000 0.477 477 C N -1.157 118.078 119.300 -0.108 0.000 4.354 477 C HA -0.098 4.362 4.460 0.001 0.000 0.307 477 C C 0.216 175.184 174.990 -0.036 0.000 1.318 477 C CA 0.033 59.022 59.018 -0.049 0.000 2.060 477 C CB -3.278 24.440 27.740 -0.037 0.000 1.283 477 C HN 0.383 nan 8.230 nan 0.000 0.723 478 V N 2.244 122.129 119.914 -0.048 0.000 2.350 478 V HA 0.475 4.596 4.120 0.001 0.000 0.285 478 V C 0.146 176.251 176.094 0.017 0.000 1.014 478 V CA -0.365 61.919 62.300 -0.027 0.000 0.831 478 V CB 1.262 33.045 31.823 -0.068 0.000 1.000 478 V HN 0.328 nan 8.190 nan 0.000 0.433 479 I N 4.771 125.375 120.570 0.057 0.000 2.352 479 I HA 0.260 4.430 4.170 0.001 0.000 0.290 479 I C 0.455 176.659 176.117 0.145 0.000 1.036 479 I CA -0.577 60.798 61.300 0.125 0.000 1.336 479 I CB 0.349 38.436 38.000 0.145 0.000 1.407 479 I HN 0.517 nan 8.210 nan 0.000 0.497 480 H N 7.301 126.424 119.070 0.088 0.000 2.969 480 H HA 0.231 4.787 4.556 0.001 0.000 0.269 480 H C 0.546 175.952 175.328 0.130 0.000 1.223 480 H CA -0.037 56.068 56.048 0.095 0.000 1.400 480 H CB 0.358 30.168 29.762 0.080 0.000 1.500 480 H HN 0.467 nan 8.280 nan 0.000 0.486 481 R N 2.768 123.398 120.500 0.218 0.000 2.389 481 R HA -0.033 4.307 4.340 0.001 0.000 0.210 481 R C -0.288 176.203 176.300 0.319 0.000 1.157 481 R CA 0.460 56.662 56.100 0.169 0.000 1.169 481 R CB 0.131 30.226 30.300 -0.342 0.000 1.004 481 R HN 0.420 nan 8.270 nan 0.000 0.482 482 D N -0.042 120.664 120.400 0.510 0.000 3.937 482 D HA -0.003 4.638 4.640 0.001 0.000 0.250 482 D C -1.482 174.928 176.300 0.184 0.000 1.434 482 D CA -0.360 53.838 54.000 0.330 0.000 0.834 482 D CB -0.065 40.839 40.800 0.174 0.000 1.395 482 D HN -0.020 nan 8.370 nan 0.000 0.778 483 L N 1.551 122.738 121.223 -0.060 0.000 2.313 483 L HA 0.821 5.161 4.340 0.001 0.000 0.282 483 L C -0.632 176.182 176.870 -0.093 0.000 1.092 483 L CA 0.333 54.978 54.840 -0.326 0.000 0.831 483 L CB 0.820 42.707 42.059 -0.287 0.000 1.159 483 L HN 0.306 nan 8.230 nan 0.000 0.442 484 A N 3.876 126.566 122.820 -0.216 0.000 2.605 484 A HA 0.684 5.004 4.320 0.001 0.000 0.294 484 A C 0.592 178.086 177.584 -0.151 0.000 1.062 484 A CA -0.171 51.658 52.037 -0.346 0.000 0.682 484 A CB 0.677 18.919 19.000 -1.264 0.000 1.278 484 A HN 1.096 nan 8.150 nan 0.000 0.410 485 A N 0.815 123.634 122.820 -0.002 0.000 1.940 485 A HA -0.247 4.073 4.320 0.001 0.000 0.221 485 A C 1.989 179.549 177.584 -0.040 0.000 1.190 485 A CA 2.544 54.590 52.037 0.015 0.000 0.647 485 A CB -0.627 18.422 19.000 0.082 0.000 0.821 485 A HN 1.138 nan 8.150 nan 0.000 0.457 486 R N -0.404 120.035 120.500 -0.102 0.000 2.211 486 R HA -0.142 4.199 4.340 0.001 0.000 0.240 486 R C 0.563 176.804 176.300 -0.098 0.000 1.144 486 R CA 1.784 57.820 56.100 -0.106 0.000 0.992 486 R CB -0.212 29.976 30.300 -0.186 0.000 0.869 486 R HN 0.520 nan 8.270 nan 0.000 0.462 487 N N -0.911 117.730 118.700 -0.099 0.000 2.214 487 N HA 0.097 4.837 4.740 0.001 0.000 0.214 487 N C -1.027 174.473 175.510 -0.017 0.000 1.132 487 N CA -0.004 53.015 53.050 -0.051 0.000 0.856 487 N CB 0.621 39.112 38.487 0.006 0.000 1.020 487 N HN 0.100 nan 8.380 nan 0.000 0.509 488 C N 0.948 120.230 119.300 -0.030 0.000 2.435 488 C HA 0.613 5.073 4.460 0.001 0.000 0.333 488 C C 0.218 175.178 174.990 -0.050 0.000 1.202 488 C CA -0.873 58.133 59.018 -0.020 0.000 1.830 488 C CB 0.893 28.628 27.740 -0.008 0.000 2.326 488 C HN 0.168 nan 8.230 nan 0.000 0.507 489 L N 2.423 123.604 121.223 -0.069 0.000 2.346 489 L HA 0.664 5.004 4.340 0.001 0.000 0.276 489 L C -0.506 176.289 176.870 -0.125 0.000 1.006 489 L CA -0.502 54.270 54.840 -0.113 0.000 0.817 489 L CB 1.482 43.445 42.059 -0.160 0.000 1.272 489 L HN 0.371 nan 8.230 nan 0.000 0.421 490 V N 1.822 121.631 119.914 -0.174 0.000 2.439 490 V HA 0.745 4.865 4.120 0.001 0.000 0.282 490 V C 0.544 176.539 176.094 -0.164 0.000 1.039 490 V CA -0.055 62.099 62.300 -0.244 0.000 0.913 490 V CB 0.976 32.431 31.823 -0.613 0.000 0.983 490 V HN 0.972 nan 8.190 nan 0.000 0.460 491 G N 2.710 111.451 108.800 -0.099 0.000 3.340 491 G HA2 0.410 4.371 3.960 0.001 0.000 0.176 491 G HA3 0.410 4.371 3.960 0.001 0.000 0.176 491 G C -0.466 174.455 174.900 0.035 0.000 1.103 491 G CA -0.596 44.473 45.100 -0.051 0.000 0.779 491 G HN 0.563 nan 8.290 nan 0.000 0.673 492 E N 2.187 122.390 120.200 0.004 0.000 2.775 492 E HA 0.085 4.435 4.350 0.001 0.000 0.248 492 E C 0.041 176.671 176.600 0.050 0.000 1.130 492 E CA 0.921 57.337 56.400 0.027 0.000 0.992 492 E CB -1.141 28.569 29.700 0.016 0.000 1.077 492 E HN 0.678 nan 8.360 nan 0.000 0.443 493 N N 2.309 121.071 118.700 0.103 0.000 2.573 493 N HA -0.327 4.413 4.740 0.001 0.000 0.275 493 N C -0.538 175.001 175.510 0.049 0.000 1.208 493 N CA 1.062 54.169 53.050 0.095 0.000 0.688 493 N CB -1.528 37.003 38.487 0.073 0.000 0.882 493 N HN 0.531 nan 8.380 nan 0.000 0.548 494 Q N -4.217 115.589 119.800 0.010 0.000 2.348 494 Q HA -0.215 4.126 4.340 0.001 0.000 0.221 494 Q C -0.508 175.484 176.000 -0.014 0.000 0.735 494 Q CA 1.500 57.300 55.803 -0.006 0.000 1.351 494 Q CB -2.083 26.702 28.738 0.078 0.000 1.640 494 Q HN 0.656 nan 8.270 nan 0.000 0.667 495 V N 2.702 122.606 119.914 -0.017 0.000 2.488 495 V HA 0.148 4.269 4.120 0.001 0.000 0.277 495 V C 0.708 176.779 176.094 -0.039 0.000 1.046 495 V CA 0.012 62.303 62.300 -0.015 0.000 0.986 495 V CB 0.884 32.701 31.823 -0.009 0.000 0.989 495 V HN 0.120 nan 8.190 nan 0.000 0.475 496 I N 5.523 126.077 120.570 -0.026 0.000 2.428 496 I HA 0.543 4.713 4.170 0.001 0.000 0.296 496 I C 0.121 176.230 176.117 -0.013 0.000 0.985 496 I CA -0.537 60.743 61.300 -0.033 0.000 1.260 496 I CB 1.443 39.431 38.000 -0.019 0.000 1.389 496 I HN 0.570 nan 8.210 nan 0.000 0.484 497 K N 3.447 123.837 120.400 -0.017 0.000 2.422 497 K HA 0.577 4.897 4.320 0.001 0.000 0.251 497 K C -1.222 175.395 176.600 0.028 0.000 0.933 497 K CA -0.733 55.559 56.287 0.009 0.000 0.798 497 K CB 3.009 35.512 32.500 0.005 0.000 1.238 497 K HN 0.239 nan 8.250 nan 0.000 0.428 498 V N 2.359 122.311 119.914 0.065 0.000 2.546 498 V HA 0.258 4.379 4.120 0.001 0.000 0.284 498 V C 0.413 176.682 176.094 0.293 0.000 1.050 498 V CA -0.033 62.346 62.300 0.131 0.000 0.981 498 V CB 1.103 32.979 31.823 0.088 0.000 0.990 498 V HN 0.998 nan 8.190 nan 0.000 0.474 499 S N 1.956 117.807 115.700 0.252 0.000 2.998 499 S HA 0.451 4.921 4.470 0.001 0.000 0.323 499 S C -0.022 174.608 174.600 0.052 0.000 1.141 499 S CA -0.245 58.003 58.200 0.081 0.000 0.873 499 S CB 1.537 64.623 63.200 -0.190 0.000 1.315 499 S HN 0.683 nan 8.310 nan 0.000 0.637 500 D N 0.490 120.727 120.400 -0.271 0.000 2.792 500 D HA -0.134 4.507 4.640 0.001 0.000 0.231 500 D C -0.282 175.829 176.300 -0.314 0.000 1.160 500 D CA 1.371 55.218 54.000 -0.256 0.000 0.697 500 D CB -1.356 39.369 40.800 -0.125 0.000 1.070 500 D HN 0.489 nan 8.370 nan 0.000 0.426 522 V N 1.057 121.064 119.914 0.154 0.000 2.527 522 V HA -0.295 3.826 4.120 0.001 0.000 0.255 522 V C 2.390 178.452 176.094 -0.053 0.000 1.081 522 V CA 2.137 64.426 62.300 -0.017 0.000 1.092 522 V CB -0.610 31.085 31.823 -0.212 0.000 0.673 522 V HN 0.418 nan 8.190 nan 0.000 0.470 523 K N -1.313 119.097 120.400 0.017 0.000 2.148 523 K HA -0.125 4.195 4.320 0.001 0.000 0.204 523 K C 1.715 178.229 176.600 -0.143 0.000 1.050 523 K CA 1.340 57.509 56.287 -0.197 0.000 0.942 523 K CB -0.099 32.175 32.500 -0.376 0.000 0.724 523 K HN 0.547 nan 8.250 nan 0.000 0.446 524 W N 0.728 122.197 121.300 0.281 0.000 3.220 524 W HA 0.312 4.972 4.660 0.000 0.000 0.328 524 W C 0.164 176.917 176.519 0.390 0.000 1.205 524 W CA -0.579 56.989 57.345 0.372 0.000 1.773 524 W CB 0.259 29.895 29.460 0.294 0.000 1.086 524 W HN -0.095 nan 8.180 nan 0.000 0.622 525 A N 1.263 124.347 122.820 0.440 0.000 2.310 525 A HA 0.460 4.781 4.320 0.001 0.000 0.299 525 A C 0.661 178.080 177.584 -0.276 0.000 1.147 525 A CA -0.210 51.969 52.037 0.237 0.000 0.818 525 A CB 0.501 19.682 19.000 0.303 0.000 1.096 525 A HN 0.052 nan 8.150 nan 0.000 0.495 526 S N 2.262 117.552 115.700 -0.684 0.000 2.614 526 S HA 0.363 4.834 4.470 0.001 0.000 0.265 526 S C -2.072 171.494 174.600 -1.722 0.000 1.303 526 S CA -0.881 56.398 58.200 -1.536 0.000 1.000 526 S CB 0.473 63.284 63.200 -0.649 0.000 0.935 526 S HN 0.428 nan 8.310 nan 0.000 0.551 527 P HA -0.190 nan 4.420 nan 0.000 0.216 527 P C 1.627 178.438 177.300 -0.816 0.000 1.153 527 P CA 1.499 63.547 63.100 -1.753 0.000 0.858 527 P CB -0.117 31.034 31.700 -0.915 0.000 0.789 528 E N -0.488 119.399 120.200 -0.521 0.000 2.267 528 E HA -0.117 4.233 4.350 0.001 0.000 0.197 528 E C 1.686 178.197 176.600 -0.148 0.000 0.998 528 E CA 1.250 57.514 56.400 -0.225 0.000 0.830 528 E CB -1.064 28.479 29.700 -0.262 0.000 0.751 528 E HN 0.123 nan 8.360 nan 0.000 0.491 529 V N 1.019 120.727 119.914 -0.344 0.000 2.331 529 V HA -0.143 3.978 4.120 0.001 0.000 0.242 529 V C 2.217 178.280 176.094 -0.052 0.000 1.034 529 V CA 1.351 63.462 62.300 -0.315 0.000 1.027 529 V CB -0.747 30.808 31.823 -0.446 0.000 0.667 529 V HN 0.211 nan 8.190 nan 0.000 0.457 530 F N 1.615 121.460 119.950 -0.174 0.000 2.037 530 F HA -0.360 4.168 4.527 0.001 0.000 0.296 530 F C 2.698 178.411 175.800 -0.146 0.000 1.132 530 F CA 1.843 59.753 58.000 -0.150 0.000 1.211 530 F CB -0.780 38.117 39.000 -0.170 0.000 0.951 530 F HN 0.313 nan 8.300 nan 0.000 0.503 531 S N -0.912 114.846 115.700 0.097 0.000 2.439 531 S HA -0.008 4.463 4.470 0.001 0.000 0.224 531 S C 0.784 175.060 174.600 -0.541 0.000 1.029 531 S CA 0.478 58.508 58.200 -0.283 0.000 0.946 531 S CB -0.371 62.551 63.200 -0.462 0.000 0.797 531 S HN 0.312 nan 8.310 nan 0.000 0.504 532 F N 1.430 121.345 119.950 -0.058 0.000 2.791 532 F HA 0.475 5.003 4.527 0.001 0.000 0.316 532 F C 0.679 176.445 175.800 -0.057 0.000 1.134 532 F CA -1.258 56.711 58.000 -0.051 0.000 1.222 532 F CB -0.664 38.298 39.000 -0.063 0.000 1.034 532 F HN -0.129 nan 8.300 nan 0.000 0.516 533 S N 1.443 117.180 115.700 0.062 0.000 3.294 533 S HA -0.308 4.162 4.470 0.001 0.000 0.361 533 S C 0.741 175.340 174.600 -0.002 0.000 0.935 533 S CA 0.475 58.678 58.200 0.006 0.000 1.263 533 S CB -1.209 62.093 63.200 0.170 0.000 0.891 533 S HN 0.536 nan 8.310 nan 0.000 0.487 534 R N 1.370 121.798 120.500 -0.120 0.000 2.522 534 R HA 0.324 4.665 4.340 0.001 0.000 0.290 534 R C -0.841 175.370 176.300 -0.148 0.000 1.216 534 R CA -0.402 55.663 56.100 -0.058 0.000 1.250 534 R CB 0.249 30.517 30.300 -0.055 0.000 1.143 534 R HN 0.279 nan 8.270 nan 0.000 0.553 535 Y N 1.092 121.423 120.300 0.052 0.000 2.309 535 Y HA 0.259 4.809 4.550 0.001 0.000 0.327 535 Y C 0.866 176.797 175.900 0.051 0.000 1.172 535 Y CA 0.402 58.539 58.100 0.063 0.000 1.280 535 Y CB 1.573 40.082 38.460 0.081 0.000 1.234 535 Y HN 0.552 nan 8.280 nan 0.000 0.512 536 S N -0.712 115.103 115.700 0.192 0.000 2.611 536 S HA 0.234 4.704 4.470 0.001 0.000 0.268 536 S C 0.289 174.981 174.600 0.153 0.000 1.156 536 S CA -0.504 57.772 58.200 0.126 0.000 0.817 536 S CB 1.225 64.458 63.200 0.056 0.000 1.122 536 S HN 0.477 nan 8.310 nan 0.000 0.466 537 S N 0.523 116.300 115.700 0.129 0.000 2.400 537 S HA -0.063 4.408 4.470 0.001 0.000 0.232 537 S C 1.589 176.266 174.600 0.129 0.000 1.025 537 S CA 1.159 59.466 58.200 0.178 0.000 0.993 537 S CB -0.489 62.806 63.200 0.159 0.000 0.808 537 S HN 0.597 nan 8.310 nan 0.000 0.478 538 K N 1.235 121.664 120.400 0.049 0.000 2.209 538 K HA 0.058 4.379 4.320 0.001 0.000 0.204 538 K C 2.186 178.843 176.600 0.094 0.000 1.048 538 K CA 0.878 57.168 56.287 0.005 0.000 0.940 538 K CB -0.695 31.803 32.500 -0.002 0.000 0.729 538 K HN 0.332 nan 8.250 nan 0.000 0.451 539 S N 1.727 117.506 115.700 0.132 0.000 2.368 539 S HA -0.130 4.340 4.470 0.001 0.000 0.225 539 S C 1.411 176.200 174.600 0.315 0.000 1.030 539 S CA 1.389 59.691 58.200 0.170 0.000 0.999 539 S CB -0.216 63.056 63.200 0.120 0.000 0.844 539 S HN 0.278 nan 8.310 nan 0.000 0.459 540 D N 1.209 121.812 120.400 0.339 0.000 2.144 540 D HA -0.053 4.587 4.640 0.001 0.000 0.199 540 D C 1.963 178.561 176.300 0.497 0.000 0.984 540 D CA 0.630 54.912 54.000 0.469 0.000 0.834 540 D CB -0.447 40.700 40.800 0.578 0.000 0.955 540 D HN 0.195 nan 8.370 nan 0.000 0.465 541 V N 0.625 120.602 119.914 0.105 0.000 2.343 541 V HA -0.195 3.925 4.120 0.001 0.000 0.247 541 V C 2.121 178.329 176.094 0.190 0.000 1.051 541 V CA 1.252 63.437 62.300 -0.192 0.000 1.036 541 V CB -0.516 31.024 31.823 -0.473 0.000 0.654 541 V HN 0.408 nan 8.190 nan 0.000 0.451 542 W N 1.219 122.596 121.300 0.128 0.000 2.354 542 W HA -0.204 4.456 4.660 0.001 0.000 0.315 542 W C 2.570 179.310 176.519 0.369 0.000 1.206 542 W CA 2.131 59.623 57.345 0.244 0.000 1.290 542 W CB -0.695 28.877 29.460 0.187 0.000 1.152 542 W HN 0.307 nan 8.180 nan 0.000 0.489 543 S N 0.824 116.958 115.700 0.724 0.000 2.374 543 S HA -0.271 4.199 4.470 0.001 0.000 0.227 543 S C 1.597 176.542 174.600 0.575 0.000 1.037 543 S CA 1.852 60.467 58.200 0.692 0.000 1.024 543 S CB -1.098 62.451 63.200 0.582 0.000 0.861 543 S HN 0.333 nan 8.310 nan 0.000 0.456 544 F N 2.360 122.526 119.950 0.359 0.000 2.202 544 F HA -0.034 4.493 4.527 0.000 0.000 0.301 544 F C 2.169 178.075 175.800 0.177 0.000 1.082 544 F CA 1.108 59.283 58.000 0.292 0.000 1.313 544 F CB -0.876 38.350 39.000 0.377 0.000 1.024 544 F HN 0.209 nan 8.300 nan 0.000 0.495 545 G N -0.197 108.662 108.800 0.097 0.000 2.418 545 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 545 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 545 G C 1.716 176.711 174.900 0.159 0.000 1.158 545 G CA 1.197 46.140 45.100 -0.262 0.000 0.771 545 G HN 0.325 nan 8.290 nan 0.000 0.545 546 V N 1.057 121.238 119.914 0.444 0.000 2.358 546 V HA -0.088 4.033 4.120 0.001 0.000 0.246 546 V C 2.656 178.997 176.094 0.412 0.000 1.047 546 V CA 1.524 64.063 62.300 0.398 0.000 1.035 546 V CB -0.506 31.389 31.823 0.120 0.000 0.658 546 V HN 0.412 nan 8.190 nan 0.000 0.452 547 L N -0.996 120.454 121.223 0.379 0.000 2.131 547 L HA -0.197 4.143 4.340 0.001 0.000 0.210 547 L C 2.358 179.254 176.870 0.043 0.000 1.092 547 L CA 1.745 56.743 54.840 0.263 0.000 0.759 547 L CB -0.163 41.990 42.059 0.158 0.000 0.903 547 L HN 0.268 nan 8.230 nan 0.000 0.435 548 M N -1.708 117.815 119.600 -0.128 0.000 2.229 548 M HA -0.216 4.264 4.480 0.001 0.000 0.264 548 M C 1.994 178.386 176.300 0.153 0.000 1.063 548 M CA 1.925 57.149 55.300 -0.128 0.000 1.114 548 M CB -0.371 32.053 32.600 -0.294 0.000 1.387 548 M HN 0.534 nan 8.290 nan 0.000 0.420 549 W N 1.749 123.077 121.300 0.048 0.000 2.379 549 W HA -0.172 4.488 4.660 0.001 0.000 0.307 549 W C 1.886 178.432 176.519 0.045 0.000 1.200 549 W CA 1.761 59.155 57.345 0.082 0.000 1.297 549 W CB -0.110 29.411 29.460 0.102 0.000 1.140 549 W HN 0.177 nan 8.180 nan 0.000 0.507 550 E N -0.201 120.183 120.200 0.308 0.000 2.204 550 E HA -0.227 4.123 4.350 0.001 0.000 0.195 550 E C 2.091 178.618 176.600 -0.122 0.000 0.990 550 E CA 1.514 57.979 56.400 0.109 0.000 0.821 550 E CB -0.585 29.316 29.700 0.336 0.000 0.750 550 E HN 0.215 nan 8.360 nan 0.000 0.477 551 V N 0.453 120.295 119.914 -0.121 0.000 2.283 551 V HA -0.192 3.929 4.120 0.001 0.000 0.243 551 V C 1.772 177.593 176.094 -0.455 0.000 1.039 551 V CA 1.578 63.696 62.300 -0.303 0.000 1.016 551 V CB -0.361 31.263 31.823 -0.331 0.000 0.650 551 V HN 0.189 nan 8.190 nan 0.000 0.449 552 F N 0.830 120.606 119.950 -0.291 0.000 2.502 552 F HA -0.079 4.448 4.527 0.000 0.000 0.298 552 F C 2.470 178.045 175.800 -0.374 0.000 1.111 552 F CA 1.191 59.014 58.000 -0.294 0.000 1.445 552 F CB -0.324 38.534 39.000 -0.237 0.000 1.081 552 F HN 0.270 nan 8.300 nan 0.000 0.558 553 S N -0.440 114.999 115.700 -0.435 0.000 2.593 553 S HA -0.000 4.470 4.470 0.001 0.000 0.217 553 S C 0.530 174.939 174.600 -0.318 0.000 0.966 553 S CA 0.122 57.995 58.200 -0.545 0.000 0.914 553 S CB -0.624 61.802 63.200 -1.290 0.000 0.776 553 S HN 0.483 nan 8.310 nan 0.000 0.523 554 E N 0.192 120.221 120.200 -0.285 0.000 2.416 554 E HA -0.139 4.211 4.350 0.001 0.000 0.249 554 E C 0.453 176.969 176.600 -0.139 0.000 1.124 554 E CA 0.297 56.568 56.400 -0.216 0.000 0.732 554 E CB -1.996 27.662 29.700 -0.070 0.000 1.286 554 E HN 1.098 nan 8.360 nan 0.000 0.394 555 G N 0.371 109.085 108.800 -0.143 0.000 2.303 555 G HA2 -0.328 3.633 3.960 0.001 0.000 0.260 555 G HA3 -0.328 3.633 3.960 0.001 0.000 0.260 555 G C -0.056 174.861 174.900 0.028 0.000 1.106 555 G CA 0.574 45.656 45.100 -0.029 0.000 0.900 555 G HN 0.209 nan 8.290 nan 0.000 0.495 556 K N -0.874 119.523 120.400 -0.005 0.000 2.106 556 K HA 0.715 5.035 4.320 0.001 0.000 0.246 556 K C 0.783 177.605 176.600 0.370 0.000 0.987 556 K CA -0.928 55.438 56.287 0.131 0.000 0.904 556 K CB 0.980 33.514 32.500 0.057 0.000 1.071 556 K HN 0.219 nan 8.250 nan 0.000 0.453 557 I N 4.481 125.264 120.570 0.355 0.000 2.325 557 I HA 0.192 4.362 4.170 0.001 0.000 0.291 557 I C -1.921 174.325 176.117 0.214 0.000 1.019 557 I CA -2.107 59.385 61.300 0.320 0.000 1.302 557 I CB 1.115 39.251 38.000 0.226 0.000 1.401 557 I HN 0.364 nan 8.210 nan 0.000 0.485 558 P HA 0.067 nan 4.420 nan 0.000 0.276 558 P C -0.939 176.075 177.300 -0.476 0.000 1.230 558 P CA -0.030 62.575 63.100 -0.825 0.000 0.776 558 P CB 0.330 31.375 31.700 -1.092 0.000 0.888 559 Y N -0.879 119.241 120.300 -0.299 0.000 3.168 559 Y HA -0.255 4.295 4.550 0.001 0.000 0.207 559 Y C 1.651 177.499 175.900 -0.087 0.000 1.280 559 Y CA 0.849 58.850 58.100 -0.166 0.000 1.235 559 Y CB -2.645 35.692 38.460 -0.205 0.000 1.370 559 Y HN 0.454 nan 8.280 nan 0.000 0.537 560 E N 1.452 121.687 120.200 0.059 0.000 2.005 560 E HA -0.218 4.132 4.350 0.001 0.000 0.198 560 E C 0.972 177.611 176.600 0.065 0.000 1.010 560 E CA 1.232 57.682 56.400 0.084 0.000 0.825 560 E CB -0.099 29.665 29.700 0.107 0.000 0.769 560 E HN 0.543 nan 8.360 nan 0.000 0.456 561 N N 1.635 120.366 118.700 0.053 0.000 2.926 561 N HA 0.010 4.750 4.740 0.001 0.000 0.284 561 N C -0.682 174.830 175.510 0.003 0.000 1.303 561 N CA 0.536 53.602 53.050 0.027 0.000 1.062 561 N CB -0.013 38.486 38.487 0.019 0.000 1.389 561 N HN 0.096 nan 8.380 nan 0.000 0.538 562 R N -0.919 119.586 120.500 0.009 0.000 2.698 562 R HA 0.303 4.644 4.340 0.001 0.000 0.275 562 R C -0.572 175.704 176.300 -0.041 0.000 1.001 562 R CA -0.507 55.576 56.100 -0.028 0.000 0.896 562 R CB 1.899 32.184 30.300 -0.026 0.000 1.218 562 R HN -0.011 nan 8.270 nan 0.000 0.462 563 S N 0.007 115.662 115.700 -0.075 0.000 2.707 563 S HA 0.213 4.683 4.470 0.001 0.000 0.276 563 S C 0.630 175.149 174.600 -0.134 0.000 1.179 563 S CA -0.568 57.584 58.200 -0.080 0.000 0.992 563 S CB 0.895 64.050 63.200 -0.074 0.000 1.030 563 S HN 0.590 nan 8.310 nan 0.000 0.554 564 N N 1.201 119.823 118.700 -0.131 0.000 2.216 564 N HA -0.048 4.692 4.740 0.001 0.000 0.183 564 N C 1.592 176.957 175.510 -0.242 0.000 1.017 564 N CA 1.493 54.427 53.050 -0.195 0.000 0.861 564 N CB -0.472 37.929 38.487 -0.143 0.000 0.986 564 N HN 0.650 nan 8.380 nan 0.000 0.428 565 S N -0.484 115.111 115.700 -0.175 0.000 2.603 565 S HA 0.107 4.577 4.470 0.001 0.000 0.220 565 S C 1.504 176.002 174.600 -0.170 0.000 0.967 565 S CA 0.234 58.333 58.200 -0.167 0.000 0.920 565 S CB 0.405 63.536 63.200 -0.116 0.000 0.773 565 S HN 0.312 nan 8.310 nan 0.000 0.529 566 E N 0.849 120.937 120.200 -0.187 0.000 2.175 566 E HA 0.091 4.441 4.350 0.001 0.000 0.195 566 E C 1.667 178.120 176.600 -0.244 0.000 0.934 566 E CA 0.265 56.556 56.400 -0.181 0.000 0.870 566 E CB 0.175 29.786 29.700 -0.149 0.000 0.838 566 E HN 0.282 nan 8.360 nan 0.000 0.474 567 V N 0.810 120.530 119.914 -0.322 0.000 2.343 567 V HA -0.222 3.899 4.120 0.001 0.000 0.247 567 V C 2.294 178.098 176.094 -0.483 0.000 1.051 567 V CA 1.294 63.308 62.300 -0.477 0.000 1.036 567 V CB -0.284 31.133 31.823 -0.677 0.000 0.654 567 V HN 0.178 nan 8.190 nan 0.000 0.451 568 V N -0.184 119.404 119.914 -0.543 0.000 2.469 568 V HA -0.314 3.806 4.120 0.001 0.000 0.251 568 V C 2.425 178.393 176.094 -0.210 0.000 1.064 568 V CA 2.429 64.388 62.300 -0.569 0.000 1.066 568 V CB -0.382 31.131 31.823 -0.516 0.000 0.667 568 V HN 0.662 nan 8.190 nan 0.000 0.461 569 E N -0.275 119.817 120.200 -0.180 0.000 2.016 569 E HA -0.200 4.151 4.350 0.001 0.000 0.190 569 E C 1.983 178.548 176.600 -0.059 0.000 0.985 569 E CA 1.352 57.694 56.400 -0.098 0.000 0.802 569 E CB -0.081 29.555 29.700 -0.108 0.000 0.762 569 E HN 0.605 nan 8.360 nan 0.000 0.448 570 D N 0.540 120.876 120.400 -0.108 0.000 2.116 570 D HA -0.205 4.436 4.640 0.001 0.000 0.193 570 D C 2.086 178.467 176.300 0.135 0.000 0.998 570 D CA 1.115 55.076 54.000 -0.066 0.000 0.836 570 D CB -0.254 40.384 40.800 -0.270 0.000 0.951 570 D HN 0.277 nan 8.370 nan 0.000 0.449 571 I N 0.778 121.426 120.570 0.130 0.000 2.315 571 I HA -0.202 3.968 4.170 0.001 0.000 0.248 571 I C 2.390 178.630 176.117 0.205 0.000 1.117 571 I CA 0.709 62.149 61.300 0.234 0.000 1.404 571 I CB 0.087 38.246 38.000 0.266 0.000 1.071 571 I HN -0.146 nan 8.210 nan 0.000 0.419 572 S N -0.349 115.444 115.700 0.155 0.000 2.402 572 S HA -0.163 4.307 4.470 0.001 0.000 0.229 572 S C 2.040 176.698 174.600 0.096 0.000 1.021 572 S CA 1.820 60.093 58.200 0.121 0.000 0.974 572 S CB -0.371 62.888 63.200 0.098 0.000 0.800 572 S HN 0.653 nan 8.310 nan 0.000 0.484 573 T N -1.942 112.668 114.554 0.093 0.000 3.085 573 T HA 0.332 4.682 4.350 0.001 0.000 0.263 573 T C 1.385 176.149 174.700 0.107 0.000 1.127 573 T CA 1.131 63.281 62.100 0.083 0.000 1.103 573 T CB 0.211 69.119 68.868 0.066 0.000 0.921 573 T HN 0.508 nan 8.240 nan 0.000 0.510 574 G N 0.410 109.295 108.800 0.141 0.000 2.205 574 G HA2 -0.115 3.845 3.960 0.001 0.000 0.180 574 G HA3 -0.115 3.845 3.960 0.001 0.000 0.180 574 G C -0.182 174.803 174.900 0.142 0.000 1.004 574 G CA -0.320 44.858 45.100 0.131 0.000 0.670 574 G HN 0.563 nan 8.290 nan 0.000 0.496 575 F N 2.064 122.037 119.950 0.037 0.000 2.563 575 F HA 0.688 5.215 4.527 0.001 0.000 0.363 575 F C 0.555 176.342 175.800 -0.022 0.000 1.123 575 F CA 0.038 58.048 58.000 0.018 0.000 1.307 575 F CB 0.647 39.659 39.000 0.020 0.000 1.115 575 F HN 0.125 nan 8.300 nan 0.000 0.592 576 R N 4.370 124.230 120.500 -1.067 0.000 2.698 576 R HA 0.476 4.816 4.340 0.001 0.000 0.275 576 R C -1.453 174.083 176.300 -1.273 0.000 1.001 576 R CA -1.060 54.458 56.100 -0.969 0.000 0.896 576 R CB 1.375 31.369 30.300 -0.511 0.000 1.218 576 R HN 0.720 nan 8.270 nan 0.000 0.462 577 L N 4.150 124.652 121.223 -1.202 0.000 2.540 577 L HA 0.111 4.452 4.340 0.001 0.000 0.276 577 L C 0.238 176.900 176.870 -0.347 0.000 1.212 577 L CA -0.027 54.198 54.840 -1.025 0.000 0.893 577 L CB -0.072 40.993 42.059 -1.656 0.000 1.138 577 L HN 0.602 nan 8.230 nan 0.000 0.491 578 Y N 1.831 122.096 120.300 -0.058 0.000 2.607 578 Y HA 0.079 4.629 4.550 0.000 0.000 0.348 578 Y C 0.372 176.388 175.900 0.193 0.000 1.261 578 Y CA -1.046 57.124 58.100 0.116 0.000 1.480 578 Y CB 0.143 38.657 38.460 0.090 0.000 1.358 578 Y HN 0.463 nan 8.280 nan 0.000 0.630 579 K N 5.062 125.345 120.400 -0.194 0.000 2.322 579 K HA 0.279 4.600 4.320 0.001 0.000 0.283 579 K C -2.598 174.015 176.600 0.022 0.000 1.042 579 K CA -1.771 54.172 56.287 -0.574 0.000 0.958 579 K CB 0.362 32.133 32.500 -1.215 0.000 0.984 579 K HN 0.605 nan 8.250 nan 0.000 0.473 580 P HA 0.084 nan 4.420 nan 0.000 0.281 580 P C -0.092 177.193 177.300 -0.026 0.000 1.249 580 P CA -0.419 62.702 63.100 0.035 0.000 0.810 580 P CB 0.994 32.555 31.700 -0.231 0.000 1.008 581 R N 1.910 122.412 120.500 0.003 0.000 2.119 581 R HA -0.127 4.214 4.340 0.001 0.000 0.246 581 R C 1.697 177.989 176.300 -0.013 0.000 1.146 581 R CA 1.459 57.548 56.100 -0.018 0.000 0.962 581 R CB -1.364 28.931 30.300 -0.009 0.000 0.863 581 R HN 0.366 nan 8.270 nan 0.000 0.442 582 L N 1.161 122.397 121.223 0.022 0.000 2.622 582 L HA 0.124 4.464 4.340 0.001 0.000 0.233 582 L C 0.797 177.725 176.870 0.097 0.000 1.156 582 L CA -0.043 54.855 54.840 0.096 0.000 0.866 582 L CB -0.104 42.048 42.059 0.156 0.000 0.980 582 L HN 0.260 nan 8.230 nan 0.000 0.448 583 A N -0.173 122.591 122.820 -0.093 0.000 2.276 583 A HA 0.498 4.818 4.320 0.001 0.000 0.316 583 A C 0.509 177.951 177.584 -0.237 0.000 1.229 583 A CA -0.472 51.351 52.037 -0.356 0.000 0.851 583 A CB 0.703 19.442 19.000 -0.436 0.000 1.165 583 A HN 0.235 nan 8.150 nan 0.000 0.513 584 S N 1.354 116.919 115.700 -0.224 0.000 2.617 584 S HA 0.208 4.679 4.470 0.001 0.000 0.259 584 S C 1.391 175.914 174.600 -0.128 0.000 1.301 584 S CA 0.513 58.642 58.200 -0.119 0.000 0.984 584 S CB 0.618 63.789 63.200 -0.049 0.000 0.954 584 S HN 1.417 nan 8.310 nan 0.000 0.572 585 T N -1.047 113.440 114.554 -0.112 0.000 2.867 585 T HA -0.146 4.204 4.350 0.001 0.000 0.268 585 T C 1.550 176.154 174.700 -0.161 0.000 1.057 585 T CA 1.300 63.320 62.100 -0.134 0.000 1.136 585 T CB -0.812 67.949 68.868 -0.179 0.000 0.874 585 T HN 0.706 nan 8.240 nan 0.000 0.466 586 H N 0.312 119.348 119.070 -0.058 0.000 2.389 586 H HA 0.099 4.655 4.556 0.001 0.000 0.299 586 H C 2.534 177.799 175.328 -0.105 0.000 1.081 586 H CA 1.440 57.450 56.048 -0.063 0.000 1.345 586 H CB -0.358 29.377 29.762 -0.045 0.000 1.393 586 H HN 0.296 nan 8.280 nan 0.000 0.520 587 V N 0.803 120.685 119.914 -0.053 0.000 2.332 587 V HA -0.283 3.837 4.120 0.001 0.000 0.248 587 V C 2.244 178.236 176.094 -0.171 0.000 1.055 587 V CA 1.713 63.888 62.300 -0.209 0.000 1.038 587 V CB -0.786 30.711 31.823 -0.543 0.000 0.651 587 V HN 0.336 nan 8.190 nan 0.000 0.450 588 Y N 0.953 121.083 120.300 -0.283 0.000 2.274 588 Y HA -0.215 4.335 4.550 0.001 0.000 0.290 588 Y C 2.624 178.340 175.900 -0.307 0.000 1.145 588 Y CA 1.472 59.415 58.100 -0.262 0.000 1.203 588 Y CB -0.401 37.956 38.460 -0.172 0.000 0.984 588 Y HN 0.375 nan 8.280 nan 0.000 0.533 589 Q N -0.411 119.259 119.800 -0.215 0.000 2.050 589 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 589 Q C 2.327 177.992 176.000 -0.559 0.000 0.980 589 Q CA 2.017 57.581 55.803 -0.399 0.000 0.840 589 Q CB -0.273 28.342 28.738 -0.206 0.000 0.898 589 Q HN 0.487 nan 8.270 nan 0.000 0.424 590 I N 0.350 120.754 120.570 -0.276 0.000 2.286 590 I HA -0.294 3.876 4.170 0.001 0.000 0.248 590 I C 2.370 178.262 176.117 -0.375 0.000 1.115 590 I CA 1.166 62.363 61.300 -0.170 0.000 1.392 590 I CB -0.268 37.702 38.000 -0.050 0.000 1.065 590 I HN 0.335 nan 8.210 nan 0.000 0.418 591 M N 0.075 119.331 119.600 -0.574 0.000 2.117 591 M HA -0.203 4.277 4.480 0.001 0.000 0.262 591 M C 1.882 177.324 176.300 -1.431 0.000 1.065 591 M CA 1.694 56.352 55.300 -1.071 0.000 1.114 591 M CB -0.450 31.517 32.600 -1.055 0.000 1.361 591 M HN 0.232 nan 8.290 nan 0.000 0.408 592 N N -0.798 117.314 118.700 -0.979 0.000 2.459 592 N HA -0.101 4.639 4.740 0.001 0.000 0.181 592 N C 1.373 176.630 175.510 -0.421 0.000 1.046 592 N CA 0.885 53.559 53.050 -0.627 0.000 0.904 592 N CB -0.131 38.025 38.487 -0.553 0.000 0.964 592 N HN 0.429 nan 8.380 nan 0.000 0.444 593 H N -0.629 118.229 119.070 -0.353 0.000 2.482 593 H HA 0.130 4.686 4.556 0.001 0.000 0.286 593 H C 1.967 177.146 175.328 -0.249 0.000 1.017 593 H CA 0.281 56.194 56.048 -0.225 0.000 1.322 593 H CB -0.244 29.413 29.762 -0.176 0.000 1.426 593 H HN 0.203 nan 8.280 nan 0.000 0.546 594 C N -0.231 118.880 119.300 -0.314 0.000 2.448 594 C HA -0.078 4.382 4.460 0.001 0.000 0.280 594 C C 1.643 176.401 174.990 -0.388 0.000 1.398 594 C CA -0.017 58.789 59.018 -0.352 0.000 1.774 594 C CB -1.002 26.438 27.740 -0.501 0.000 1.888 594 C HN 0.618 nan 8.230 nan 0.000 0.519 595 W N 1.168 122.165 121.300 -0.506 0.000 3.239 595 W HA 0.277 4.938 4.660 0.001 0.000 0.368 595 W C 0.702 177.066 176.519 -0.258 0.000 1.154 595 W CA -0.735 56.069 57.345 -0.902 0.000 1.860 595 W CB -0.707 28.185 29.460 -0.945 0.000 1.094 595 W HN 0.180 nan 8.180 nan 0.000 0.643 596 K N 1.069 121.545 120.400 0.125 0.000 2.397 596 K HA -0.074 4.246 4.320 0.001 0.000 0.265 596 K C 1.320 178.111 176.600 0.318 0.000 0.982 596 K CA 0.277 56.670 56.287 0.176 0.000 0.931 596 K CB 1.031 33.597 32.500 0.111 0.000 0.943 596 K HN 0.072 nan 8.250 nan 0.000 0.501 597 E N 1.801 122.131 120.200 0.217 0.000 2.047 597 E HA -0.122 4.229 4.350 0.001 0.000 0.191 597 E C 0.091 176.741 176.600 0.084 0.000 0.987 597 E CA 1.139 57.641 56.400 0.170 0.000 0.799 597 E CB 0.140 29.892 29.700 0.088 0.000 0.752 597 E HN 0.351 nan 8.360 nan 0.000 0.449 598 R N 1.742 122.274 120.500 0.053 0.000 2.298 598 R HA 0.077 4.417 4.340 0.001 0.000 0.310 598 R C -1.513 174.798 176.300 0.019 0.000 1.068 598 R CA -1.249 54.853 56.100 0.004 0.000 0.957 598 R CB 0.599 30.892 30.300 -0.011 0.000 1.003 598 R HN 0.025 nan 8.270 nan 0.000 0.454 599 P HA -0.266 nan 4.420 nan 0.000 0.216 599 P C 0.562 177.852 177.300 -0.016 0.000 1.150 599 P CA 1.462 64.561 63.100 -0.001 0.000 0.837 599 P CB 0.166 31.844 31.700 -0.036 0.000 0.786 600 E N -0.094 120.089 120.200 -0.029 0.000 2.338 600 E HA -0.158 4.193 4.350 0.001 0.000 0.197 600 E C 0.784 177.363 176.600 -0.036 0.000 1.007 600 E CA 0.865 57.244 56.400 -0.035 0.000 0.849 600 E CB -0.700 28.978 29.700 -0.038 0.000 0.774 600 E HN 0.276 nan 8.360 nan 0.000 0.506 601 D N 0.794 121.180 120.400 -0.023 0.000 2.349 601 D HA 0.099 4.739 4.640 0.001 0.000 0.214 601 D C 0.152 176.431 176.300 -0.036 0.000 1.063 601 D CA 0.033 54.016 54.000 -0.028 0.000 0.847 601 D CB 0.374 41.172 40.800 -0.005 0.000 0.933 601 D HN 0.120 nan 8.370 nan 0.000 0.513 602 R N 1.391 121.873 120.500 -0.030 0.000 2.457 602 R HA 0.351 4.691 4.340 0.001 0.000 0.284 602 R C -2.415 173.823 176.300 -0.104 0.000 1.024 602 R CA -1.497 54.573 56.100 -0.049 0.000 1.025 602 R CB 0.703 30.990 30.300 -0.022 0.000 1.063 602 R HN -0.110 nan 8.270 nan 0.000 0.493 603 P HA 0.074 nan 4.420 nan 0.000 0.274 603 P C -1.000 176.180 177.300 -0.200 0.000 1.237 603 P CA -0.273 62.737 63.100 -0.151 0.000 0.793 603 P CB 0.765 32.382 31.700 -0.140 0.000 0.977 604 A N 1.367 124.090 122.820 -0.162 0.000 2.322 604 A HA 0.280 4.601 4.320 0.001 0.000 0.269 604 A C 0.888 178.359 177.584 -0.188 0.000 1.094 604 A CA -0.304 51.631 52.037 -0.171 0.000 0.807 604 A CB -0.629 18.324 19.000 -0.078 0.000 1.047 604 A HN 0.554 nan 8.150 nan 0.000 0.487 605 F N 1.253 121.128 119.950 -0.125 0.000 2.154 605 F HA -0.289 4.238 4.527 0.001 0.000 0.301 605 F C 2.906 178.610 175.800 -0.160 0.000 1.087 605 F CA 2.277 60.157 58.000 -0.200 0.000 1.274 605 F CB -0.131 38.734 39.000 -0.225 0.000 1.009 605 F HN 0.695 nan 8.300 nan 0.000 0.485 606 S N 0.392 116.133 115.700 0.068 0.000 2.370 606 S HA -0.297 4.173 4.470 0.001 0.000 0.226 606 S C 1.945 176.541 174.600 -0.006 0.000 1.033 606 S CA 1.327 59.538 58.200 0.019 0.000 1.011 606 S CB -0.635 62.569 63.200 0.006 0.000 0.852 606 S HN 0.403 nan 8.310 nan 0.000 0.457 607 R N 1.180 121.662 120.500 -0.029 0.000 2.090 607 R HA 0.217 4.557 4.340 0.001 0.000 0.228 607 R C 2.312 178.590 176.300 -0.035 0.000 1.110 607 R CA 1.091 57.166 56.100 -0.041 0.000 0.973 607 R CB -0.737 29.524 30.300 -0.065 0.000 0.869 607 R HN 0.474 nan 8.270 nan 0.000 0.440 608 L N 0.078 121.273 121.223 -0.047 0.000 2.083 608 L HA -0.179 4.162 4.340 0.001 0.000 0.209 608 L C 1.986 178.861 176.870 0.009 0.000 1.083 608 L CA 0.740 55.564 54.840 -0.028 0.000 0.752 608 L CB -0.490 41.520 42.059 -0.082 0.000 0.899 608 L HN 0.297 nan 8.230 nan 0.000 0.433 609 L N 0.113 121.338 121.223 0.003 0.000 1.971 609 L HA -0.272 4.069 4.340 0.001 0.000 0.215 609 L C 2.745 179.628 176.870 0.022 0.000 1.072 609 L CA 1.933 56.783 54.840 0.017 0.000 0.758 609 L CB -0.937 41.128 42.059 0.011 0.000 0.889 609 L HN 0.152 nan 8.230 nan 0.000 0.433 610 R N -0.889 119.617 120.500 0.009 0.000 2.091 610 R HA -0.167 4.173 4.340 0.001 0.000 0.238 610 R C 2.235 178.537 176.300 0.005 0.000 1.136 610 R CA 1.342 57.444 56.100 0.004 0.000 0.959 610 R CB -0.416 29.880 30.300 -0.006 0.000 0.856 610 R HN 0.544 nan 8.270 nan 0.000 0.437 611 Q N -0.028 119.776 119.800 0.006 0.000 2.050 611 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 611 Q C 2.094 178.109 176.000 0.025 0.000 0.980 611 Q CA 1.311 57.120 55.803 0.010 0.000 0.840 611 Q CB -0.146 28.602 28.738 0.018 0.000 0.898 611 Q HN 0.329 nan 8.270 nan 0.000 0.424 612 L N 0.119 121.375 121.223 0.055 0.000 2.201 612 L HA -0.142 4.199 4.340 0.001 0.000 0.212 612 L C 2.447 179.351 176.870 0.058 0.000 1.105 612 L CA 0.695 55.583 54.840 0.081 0.000 0.775 612 L CB -0.548 41.593 42.059 0.137 0.000 0.913 612 L HN 0.213 nan 8.230 nan 0.000 0.440 613 A N 0.132 122.976 122.820 0.040 0.000 1.898 613 A HA -0.203 4.117 4.320 0.001 0.000 0.216 613 A C 2.190 179.781 177.584 0.011 0.000 1.181 613 A CA 1.549 53.603 52.037 0.028 0.000 0.620 613 A CB -0.336 18.677 19.000 0.021 0.000 0.819 613 A HN 0.421 nan 8.150 nan 0.000 0.442 614 E N -0.296 119.901 120.200 -0.004 0.000 2.047 614 E HA -0.039 4.311 4.350 0.001 0.000 0.191 614 E C 0.228 176.804 176.600 -0.041 0.000 0.987 614 E CA 0.585 56.968 56.400 -0.029 0.000 0.799 614 E CB -0.198 29.473 29.700 -0.049 0.000 0.752 614 E HN 0.597 nan 8.360 nan 0.000 0.449 615 I N 0.732 121.282 120.570 -0.033 0.000 2.382 615 I HA 0.014 4.184 4.170 0.001 0.000 0.297 615 I C 0.469 176.598 176.117 0.019 0.000 1.172 615 I CA 0.105 61.389 61.300 -0.027 0.000 1.825 615 I CB -0.056 37.943 38.000 -0.002 0.000 1.509 615 I HN 0.129 nan 8.210 nan 0.000 0.842 616 A N 3.688 126.516 122.820 0.013 0.000 2.509 616 A HA 0.097 4.418 4.320 0.001 0.000 0.169 616 A C 0.320 177.916 177.584 0.020 0.000 1.956 616 A CA -0.312 51.745 52.037 0.033 0.000 1.166 616 A CB 0.313 19.337 19.000 0.041 0.000 1.180 616 A HN 0.497 nan 8.150 nan 0.000 0.406 617 E N 0.000 120.201 120.200 0.002 0.000 2.725 617 E HA 0.000 4.350 4.350 0.001 0.000 0.291 617 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 617 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 617 E HN 0.000 nan 8.360 nan 0.000 0.440