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 1h6g_1_A DATA FIRST_RESID 377 DATA SEQUENCE DLRRQLRKAV XDHVSDSFLE TNVPLLVLIE AAKNGNEKEV KEYAQVFREH DATA SEQUENCE ANKLIEVANL ACSISNNEEG VKLVRXSASQ LEALCPQVIN AALALAAKPQ DATA SEQUENCE SKLAQENXDL FKEQWEKQVR VLTDAVDDIT SIDDFLAVSE NHILEDVNKC DATA SEQUENCE VIALQEKDVD GLDRTAGAIR GRAARVIHVV TSEXDNYEPG VYTEKVLEAT DATA SEQUENCE KLLSNTVXPR FTEQVEAAVE ALSSDPAQPX DENEFIDASR LVYDGIRDIR DATA SEQUENCE KAVL 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 377 D HA 0.000 nan 4.640 nan 0.000 0.175 377 D C 0.000 176.231 176.300 -0.115 0.000 2.045 377 D CA 0.000 53.917 54.000 -0.137 0.000 0.868 377 D CB 0.000 40.740 40.800 -0.099 0.000 0.688 378 L N 1.721 122.896 121.223 -0.080 0.000 2.056 378 L HA 0.258 4.618 4.340 0.033 0.000 0.207 378 L C 3.171 180.000 176.870 -0.069 0.000 1.078 378 L CA 3.133 57.935 54.840 -0.064 0.000 0.749 378 L CB -2.449 39.582 42.059 -0.046 0.000 0.901 378 L HN 0.402 nan 8.230 nan 0.000 0.433 379 R N -0.041 120.416 120.500 -0.071 0.000 2.096 379 R HA -0.104 4.256 4.340 0.033 0.000 0.235 379 R C 2.660 178.908 176.300 -0.086 0.000 1.127 379 R CA 2.923 58.983 56.100 -0.067 0.000 0.968 379 R CB -1.804 28.460 30.300 -0.060 0.000 0.861 379 R HN 0.902 nan 8.270 nan 0.000 0.440 380 R N -0.274 120.147 120.500 -0.132 0.000 2.120 380 R HA -0.058 4.301 4.340 0.033 0.000 0.234 380 R C 2.707 178.933 176.300 -0.123 0.000 1.123 380 R CA 2.301 58.296 56.100 -0.175 0.000 0.975 380 R CB -1.709 28.393 30.300 -0.331 0.000 0.866 380 R HN 0.841 nan 8.270 nan 0.000 0.446 381 Q N 0.132 119.872 119.800 -0.100 0.000 2.083 381 Q HA 0.235 4.594 4.340 0.033 0.000 0.198 381 Q C 2.384 178.354 176.000 -0.051 0.000 0.969 381 Q CA 1.451 57.212 55.803 -0.071 0.000 0.838 381 Q CB -0.527 28.174 28.738 -0.061 0.000 0.900 381 Q HN 0.539 nan 8.270 nan 0.000 0.436 382 L N 0.681 121.874 121.223 -0.049 0.000 2.046 382 L HA -0.146 4.214 4.340 0.033 0.000 0.208 382 L C 2.538 179.389 176.870 -0.032 0.000 1.077 382 L CA 1.981 56.799 54.840 -0.036 0.000 0.747 382 L CB -0.435 41.603 42.059 -0.035 0.000 0.896 382 L HN 0.383 nan 8.230 nan 0.000 0.432 383 R N 0.127 120.603 120.500 -0.039 0.000 2.097 383 R HA -0.239 4.120 4.340 0.033 0.000 0.236 383 R C 2.339 178.626 176.300 -0.021 0.000 1.135 383 R CA 2.343 58.425 56.100 -0.030 0.000 0.934 383 R CB -1.151 29.128 30.300 -0.036 0.000 0.846 383 R HN 0.481 nan 8.270 nan 0.000 0.431 384 K N 0.986 121.370 120.400 -0.026 0.000 2.097 384 K HA -0.016 4.324 4.320 0.033 0.000 0.206 384 K C 2.223 178.817 176.600 -0.011 0.000 1.049 384 K CA 1.648 57.925 56.287 -0.016 0.000 0.933 384 K CB -0.934 31.553 32.500 -0.022 0.000 0.717 384 K HN 0.395 nan 8.250 nan 0.000 0.442 385 A N 0.961 123.772 122.820 -0.016 0.000 1.865 385 A HA 0.326 4.665 4.320 0.033 0.000 0.217 385 A C 2.141 179.723 177.584 -0.004 0.000 1.191 385 A CA 1.696 53.728 52.037 -0.009 0.000 0.623 385 A CB -1.285 17.707 19.000 -0.013 0.000 0.826 385 A HN 1.103 nan 8.150 nan 0.000 0.444 389 H N -0.546 118.532 119.070 0.013 0.000 2.529 389 H HA 0.670 5.245 4.556 0.033 0.000 0.277 389 H C 2.095 177.433 175.328 0.015 0.000 0.999 389 H CA 1.463 57.520 56.048 0.014 0.000 1.256 389 H CB -0.348 29.418 29.762 0.008 0.000 1.402 389 H HN 1.326 nan 8.280 nan 0.000 0.566 390 V N 0.426 120.348 119.914 0.014 0.000 1.909 390 V HA 0.597 4.737 4.120 0.033 0.000 0.253 390 V C 1.500 177.603 176.094 0.015 0.000 1.734 390 V CA 0.800 63.108 62.300 0.014 0.000 1.661 390 V CB -2.018 29.813 31.823 0.013 0.000 1.552 390 V HN 1.582 nan 8.190 nan 0.000 0.506 391 S N 0.654 116.367 115.700 0.021 0.000 3.450 391 S HA 0.042 4.532 4.470 0.033 0.000 0.288 391 S C 0.585 175.194 174.600 0.016 0.000 1.256 391 S CA 1.524 59.739 58.200 0.025 0.000 0.910 391 S CB -2.360 60.853 63.200 0.020 0.000 1.090 391 S HN 2.458 nan 8.310 nan 0.000 0.630 392 D N 0.116 120.524 120.400 0.013 0.000 2.667 392 D HA 0.646 5.306 4.640 0.033 0.000 0.226 392 D C 1.587 177.859 176.300 -0.047 0.000 1.137 392 D CA 1.293 55.290 54.000 -0.004 0.000 0.855 392 D CB -0.775 40.036 40.800 0.018 0.000 1.194 392 D HN 1.886 nan 8.370 nan 0.000 0.492 393 S N -0.232 115.392 115.700 -0.128 0.000 2.354 393 S HA 0.012 4.502 4.470 0.033 0.000 0.219 393 S C 1.672 176.005 174.600 -0.444 0.000 1.035 393 S CA 1.737 59.756 58.200 -0.303 0.000 1.037 393 S CB -0.420 62.488 63.200 -0.487 0.000 0.956 393 S HN 0.614 nan 8.310 nan 0.000 0.428 394 F N 1.046 120.875 119.950 -0.202 0.000 2.748 394 F HA 0.233 4.779 4.527 0.032 0.000 0.299 394 F C 1.522 177.048 175.800 -0.456 0.000 1.154 394 F CA 0.208 57.898 58.000 -0.518 0.000 1.446 394 F CB 0.107 38.916 39.000 -0.320 0.000 1.112 394 F HN 0.152 nan 8.300 nan 0.000 0.584 395 L N -0.767 120.429 121.223 -0.045 0.000 2.664 395 L HA 0.139 4.499 4.340 0.033 0.000 0.233 395 L C 0.546 177.496 176.870 0.133 0.000 1.113 395 L CA 0.061 54.932 54.840 0.051 0.000 0.896 395 L CB -0.280 41.807 42.059 0.047 0.000 1.163 395 L HN -0.096 nan 8.230 nan 0.000 0.497 396 E N 1.835 122.137 120.200 0.169 0.000 2.220 396 E HA -0.013 4.357 4.350 0.033 0.000 0.272 396 E C 1.010 177.812 176.600 0.336 0.000 1.099 396 E CA 0.234 56.767 56.400 0.221 0.000 0.907 396 E CB 0.832 30.627 29.700 0.159 0.000 1.022 396 E HN 0.245 nan 8.360 nan 0.000 0.428 397 T N 0.305 115.046 114.554 0.312 0.000 2.971 397 T HA 0.132 4.502 4.350 0.033 0.000 0.252 397 T C 1.019 175.980 174.700 0.436 0.000 1.022 397 T CA 0.434 62.763 62.100 0.382 0.000 0.980 397 T CB -0.184 69.007 68.868 0.538 0.000 1.044 397 T HN 0.402 nan 8.240 nan 0.000 0.501 398 N N 1.170 120.080 118.700 0.352 0.000 2.142 398 N HA -0.009 4.751 4.740 0.033 0.000 0.186 398 N C 1.698 177.290 175.510 0.137 0.000 1.023 398 N CA 1.049 54.266 53.050 0.277 0.000 0.852 398 N CB -0.134 38.485 38.487 0.220 0.000 0.998 398 N HN 0.118 nan 8.380 nan 0.000 0.424 399 V N 1.506 121.478 119.914 0.095 0.000 2.307 399 V HA -0.106 4.033 4.120 0.033 0.000 0.245 399 V C -0.926 175.144 176.094 -0.039 0.000 1.045 399 V CA 1.693 64.002 62.300 0.015 0.000 1.024 399 V CB -1.127 30.698 31.823 0.004 0.000 0.651 399 V HN 0.208 nan 8.190 nan 0.000 0.449 400 P HA -0.141 nan 4.420 nan 0.000 0.218 400 P C 1.882 179.109 177.300 -0.122 0.000 1.148 400 P CA 1.098 64.152 63.100 -0.077 0.000 0.822 400 P CB -0.030 31.646 31.700 -0.042 0.000 0.784 401 L N -0.902 120.267 121.223 -0.090 0.000 2.056 401 L HA -0.119 4.241 4.340 0.033 0.000 0.207 401 L C 2.067 178.779 176.870 -0.263 0.000 1.078 401 L CA 1.766 56.372 54.840 -0.390 0.000 0.749 401 L CB -1.329 40.501 42.059 -0.382 0.000 0.901 401 L HN -0.124 nan 8.230 nan 0.000 0.433 402 L N -1.643 119.495 121.223 -0.141 0.000 2.083 402 L HA -0.200 4.159 4.340 0.033 0.000 0.209 402 L C 2.415 179.188 176.870 -0.160 0.000 1.083 402 L CA 1.021 55.791 54.840 -0.118 0.000 0.752 402 L CB -0.771 41.246 42.059 -0.069 0.000 0.899 402 L HN 0.135 nan 8.230 nan 0.000 0.433 403 V N 0.215 119.996 119.914 -0.222 0.000 2.307 403 V HA -0.291 3.849 4.120 0.033 0.000 0.245 403 V C 2.354 178.265 176.094 -0.304 0.000 1.045 403 V CA 1.784 63.883 62.300 -0.334 0.000 1.024 403 V CB -0.372 31.120 31.823 -0.552 0.000 0.651 403 V HN 0.416 nan 8.190 nan 0.000 0.449 404 L N -0.293 120.776 121.223 -0.256 0.000 2.042 404 L HA -0.199 4.161 4.340 0.033 0.000 0.210 404 L C 2.379 179.175 176.870 -0.123 0.000 1.076 404 L CA 1.966 56.731 54.840 -0.126 0.000 0.749 404 L CB -0.279 41.633 42.059 -0.244 0.000 0.893 404 L HN 0.225 nan 8.230 nan 0.000 0.432 405 I N 0.166 120.634 120.570 -0.171 0.000 2.226 405 I HA -0.291 3.899 4.170 0.033 0.000 0.245 405 I C 2.521 178.593 176.117 -0.076 0.000 1.100 405 I CA 1.455 62.681 61.300 -0.123 0.000 1.374 405 I CB -0.285 37.644 38.000 -0.119 0.000 1.057 405 I HN 0.381 nan 8.210 nan 0.000 0.413 406 E N 1.363 121.516 120.200 -0.079 0.000 2.106 406 E HA -0.170 4.200 4.350 0.033 0.000 0.192 406 E C 2.095 178.683 176.600 -0.021 0.000 0.984 406 E CA 1.536 57.905 56.400 -0.051 0.000 0.806 406 E CB -0.117 29.544 29.700 -0.064 0.000 0.750 406 E HN 0.414 nan 8.360 nan 0.000 0.458 407 A N 0.695 123.517 122.820 0.004 0.000 1.930 407 A HA -0.018 4.322 4.320 0.033 0.000 0.217 407 A C 2.422 180.015 177.584 0.015 0.000 1.175 407 A CA 1.898 53.967 52.037 0.053 0.000 0.627 407 A CB -0.955 18.140 19.000 0.160 0.000 0.815 407 A HN 0.370 nan 8.150 nan 0.000 0.443 408 A N 0.016 122.831 122.820 -0.009 0.000 1.877 408 A HA -0.187 4.152 4.320 0.033 0.000 0.216 408 A C 2.101 179.675 177.584 -0.018 0.000 1.186 408 A CA 1.890 53.913 52.037 -0.023 0.000 0.620 408 A CB -0.490 18.482 19.000 -0.047 0.000 0.822 408 A HN 0.531 nan 8.150 nan 0.000 0.443 409 K N -0.166 120.223 120.400 -0.019 0.000 2.103 409 K HA -0.104 4.236 4.320 0.033 0.000 0.207 409 K C 0.764 177.359 176.600 -0.009 0.000 1.048 409 K CA 1.323 57.601 56.287 -0.014 0.000 0.930 409 K CB -0.176 32.314 32.500 -0.017 0.000 0.716 409 K HN 0.377 nan 8.250 nan 0.000 0.444 410 N N 0.202 118.899 118.700 -0.005 0.000 2.370 410 N HA 0.010 4.769 4.740 0.033 0.000 0.198 410 N C 0.368 175.878 175.510 -0.001 0.000 1.156 410 N CA 0.768 53.818 53.050 -0.001 0.000 0.839 410 N CB 0.771 39.261 38.487 0.005 0.000 0.989 410 N HN 0.325 nan 8.380 nan 0.000 0.468 411 G N 1.550 110.347 108.800 -0.004 0.000 2.305 411 G HA2 -0.298 3.682 3.960 0.033 0.000 0.287 411 G HA3 -0.298 3.682 3.960 0.033 0.000 0.287 411 G C -0.040 174.856 174.900 -0.007 0.000 1.036 411 G CA -0.026 45.070 45.100 -0.007 0.000 0.887 411 G HN 0.365 nan 8.290 nan 0.000 0.505 412 N N 0.456 119.154 118.700 -0.004 0.000 2.699 412 N HA 0.266 5.025 4.740 0.033 0.000 0.232 412 N C 1.373 176.873 175.510 -0.018 0.000 1.027 412 N CA -0.235 52.810 53.050 -0.007 0.000 0.920 412 N CB 0.463 38.953 38.487 0.004 0.000 1.148 412 N HN 0.528 nan 8.380 nan 0.000 0.509 413 E N 1.942 122.127 120.200 -0.024 0.000 2.085 413 E HA -0.266 4.104 4.350 0.033 0.000 0.194 413 E C 1.826 178.397 176.600 -0.047 0.000 0.994 413 E CA 1.878 58.258 56.400 -0.033 0.000 0.801 413 E CB 0.147 29.829 29.700 -0.029 0.000 0.743 413 E HN 0.686 nan 8.360 nan 0.000 0.453 414 K N 1.547 121.916 120.400 -0.052 0.000 2.057 414 K HA -0.176 4.163 4.320 0.033 0.000 0.206 414 K C 1.761 178.288 176.600 -0.123 0.000 1.050 414 K CA 1.544 57.786 56.287 -0.075 0.000 0.935 414 K CB -0.708 31.752 32.500 -0.066 0.000 0.715 414 K HN 0.149 nan 8.250 nan 0.000 0.439 415 E N 0.063 120.193 120.200 -0.116 0.000 2.077 415 E HA -0.115 4.254 4.350 0.033 0.000 0.193 415 E C 2.096 178.589 176.600 -0.178 0.000 0.989 415 E CA 1.171 57.452 56.400 -0.200 0.000 0.800 415 E CB -0.149 29.536 29.700 -0.026 0.000 0.746 415 E HN 0.291 nan 8.360 nan 0.000 0.452 416 V N 1.506 121.393 119.914 -0.045 0.000 2.255 416 V HA -0.292 3.848 4.120 0.033 0.000 0.247 416 V C 2.213 178.278 176.094 -0.048 0.000 1.051 416 V CA 1.861 64.157 62.300 -0.007 0.000 1.018 416 V CB -0.354 31.454 31.823 -0.026 0.000 0.641 416 V HN 0.234 nan 8.190 nan 0.000 0.445 417 K N -0.549 119.806 120.400 -0.075 0.000 2.152 417 K HA -0.254 4.085 4.320 0.033 0.000 0.206 417 K C 2.160 178.704 176.600 -0.092 0.000 1.048 417 K CA 1.722 57.968 56.287 -0.070 0.000 0.933 417 K CB -0.127 32.334 32.500 -0.065 0.000 0.721 417 K HN 0.574 nan 8.250 nan 0.000 0.447 418 E N -0.132 119.955 120.200 -0.189 0.000 2.051 418 E HA -0.142 4.228 4.350 0.033 0.000 0.189 418 E C 1.563 178.049 176.600 -0.190 0.000 0.979 418 E CA 0.871 57.120 56.400 -0.251 0.000 0.803 418 E CB 0.060 29.487 29.700 -0.454 0.000 0.761 418 E HN 0.261 nan 8.360 nan 0.000 0.451 419 Y N 0.071 120.353 120.300 -0.029 0.000 2.439 419 Y HA 0.027 4.596 4.550 0.031 0.000 0.292 419 Y C 2.093 177.980 175.900 -0.021 0.000 1.130 419 Y CA 0.679 58.757 58.100 -0.037 0.000 1.254 419 Y CB -0.689 37.731 38.460 -0.066 0.000 1.000 419 Y HN 0.138 nan 8.280 nan 0.000 0.554 420 A N -0.052 122.826 122.820 0.096 0.000 1.933 420 A HA -0.241 4.099 4.320 0.033 0.000 0.218 420 A C 2.150 179.809 177.584 0.126 0.000 1.175 420 A CA 1.688 53.776 52.037 0.085 0.000 0.628 420 A CB -0.554 18.457 19.000 0.018 0.000 0.814 420 A HN 0.504 nan 8.150 nan 0.000 0.444 421 Q N -0.658 119.187 119.800 0.075 0.000 2.079 421 Q HA -0.084 4.275 4.340 0.033 0.000 0.200 421 Q C 2.169 178.224 176.000 0.091 0.000 0.974 421 Q CA 1.486 57.328 55.803 0.066 0.000 0.840 421 Q CB -0.278 28.482 28.738 0.037 0.000 0.898 421 Q HN 0.501 nan 8.270 nan 0.000 0.430 422 V N 0.680 120.658 119.914 0.106 0.000 2.270 422 V HA -0.249 3.891 4.120 0.033 0.000 0.245 422 V C 1.945 178.038 176.094 -0.002 0.000 1.043 422 V CA 1.830 64.178 62.300 0.080 0.000 1.014 422 V CB -0.634 31.235 31.823 0.077 0.000 0.645 422 V HN 0.331 nan 8.190 nan 0.000 0.447 423 F N 1.279 121.147 119.950 -0.137 0.000 2.091 423 F HA -0.239 4.306 4.527 0.031 0.000 0.299 423 F C 2.624 178.382 175.800 -0.070 0.000 1.103 423 F CA 2.330 60.226 58.000 -0.173 0.000 1.228 423 F CB -0.409 38.464 39.000 -0.212 0.000 0.984 423 F HN -0.071 nan 8.300 nan 0.000 0.477 424 R N 0.000 120.439 120.500 -0.102 0.000 2.092 424 R HA -0.201 4.159 4.340 0.033 0.000 0.231 424 R C 2.257 178.526 176.300 -0.052 0.000 1.119 424 R CA 1.725 57.734 56.100 -0.152 0.000 0.970 424 R CB -0.399 29.897 30.300 -0.007 0.000 0.864 424 R HN 0.380 nan 8.270 nan 0.000 0.440 425 E N -0.134 120.096 120.200 0.050 0.000 2.072 425 E HA -0.168 4.201 4.350 0.033 0.000 0.191 425 E C 1.607 178.321 176.600 0.190 0.000 0.985 425 E CA 1.674 58.146 56.400 0.120 0.000 0.801 425 E CB -0.219 29.584 29.700 0.171 0.000 0.750 425 E HN 0.537 nan 8.360 nan 0.000 0.452 426 H N -0.729 118.356 119.070 0.025 0.000 2.357 426 H HA 0.004 4.580 4.556 0.033 0.000 0.301 426 H C 1.911 177.247 175.328 0.013 0.000 1.082 426 H CA 0.702 56.783 56.048 0.056 0.000 1.342 426 H CB 0.070 29.876 29.762 0.075 0.000 1.389 426 H HN 0.340 nan 8.280 nan 0.000 0.511 427 A N 1.692 124.542 122.820 0.050 0.000 1.908 427 A HA -0.217 4.122 4.320 0.033 0.000 0.218 427 A C 2.132 179.753 177.584 0.062 0.000 1.181 427 A CA 1.700 53.775 52.037 0.064 0.000 0.627 427 A CB -0.316 18.660 19.000 -0.041 0.000 0.818 427 A HN 0.389 nan 8.150 nan 0.000 0.445 428 N N -0.059 118.663 118.700 0.037 0.000 2.188 428 N HA -0.102 4.658 4.740 0.033 0.000 0.184 428 N C 1.608 177.138 175.510 0.032 0.000 1.018 428 N CA 1.142 54.212 53.050 0.033 0.000 0.858 428 N CB -0.233 38.268 38.487 0.024 0.000 0.989 428 N HN 0.342 nan 8.380 nan 0.000 0.426 429 K N 1.037 121.462 120.400 0.043 0.000 2.026 429 K HA -0.068 4.272 4.320 0.033 0.000 0.208 429 K C 2.018 178.636 176.600 0.030 0.000 1.048 429 K CA 0.398 56.701 56.287 0.027 0.000 0.929 429 K CB -0.839 31.676 32.500 0.025 0.000 0.713 429 K HN 0.139 nan 8.250 nan 0.000 0.439 430 L N 1.627 122.878 121.223 0.048 0.000 2.012 430 L HA -0.174 4.185 4.340 0.033 0.000 0.210 430 L C 2.041 178.920 176.870 0.015 0.000 1.073 430 L CA 1.550 56.412 54.840 0.037 0.000 0.748 430 L CB -0.457 41.634 42.059 0.054 0.000 0.891 430 L HN 0.051 nan 8.230 nan 0.000 0.431 431 I N -0.200 120.381 120.570 0.018 0.000 2.226 431 I HA -0.268 3.921 4.170 0.033 0.000 0.245 431 I C 2.556 178.674 176.117 0.003 0.000 1.100 431 I CA 1.522 62.826 61.300 0.007 0.000 1.374 431 I CB -1.238 36.771 38.000 0.016 0.000 1.057 431 I HN 0.540 nan 8.210 nan 0.000 0.413 432 E N 0.809 121.012 120.200 0.006 0.000 2.077 432 E HA -0.168 4.202 4.350 0.033 0.000 0.193 432 E C 2.388 178.986 176.600 -0.003 0.000 0.989 432 E CA 1.170 57.569 56.400 -0.000 0.000 0.800 432 E CB 0.223 29.922 29.700 -0.003 0.000 0.746 432 E HN 0.206 nan 8.360 nan 0.000 0.452 433 V N 1.080 120.994 119.914 -0.000 0.000 2.343 433 V HA -0.268 3.871 4.120 0.033 0.000 0.247 433 V C 2.386 178.477 176.094 -0.005 0.000 1.051 433 V CA 1.816 64.115 62.300 -0.001 0.000 1.036 433 V CB -0.601 31.225 31.823 0.005 0.000 0.654 433 V HN 0.429 nan 8.190 nan 0.000 0.451 434 A N 0.099 122.916 122.820 -0.006 0.000 1.902 434 A HA -0.211 4.129 4.320 0.033 0.000 0.217 434 A C 2.078 179.656 177.584 -0.010 0.000 1.181 434 A CA 1.901 53.932 52.037 -0.011 0.000 0.623 434 A CB -0.604 18.387 19.000 -0.016 0.000 0.818 434 A HN 0.591 nan 8.150 nan 0.000 0.443 435 N N -0.249 118.446 118.700 -0.008 0.000 2.142 435 N HA -0.112 4.647 4.740 0.033 0.000 0.186 435 N C 1.582 177.086 175.510 -0.009 0.000 1.023 435 N CA 1.204 54.249 53.050 -0.008 0.000 0.852 435 N CB -0.473 38.011 38.487 -0.006 0.000 0.998 435 N HN 0.326 nan 8.380 nan 0.000 0.424 436 L N 1.583 122.800 121.223 -0.010 0.000 2.012 436 L HA -0.075 4.284 4.340 0.033 0.000 0.210 436 L C 2.258 179.120 176.870 -0.013 0.000 1.073 436 L CA 1.471 56.304 54.840 -0.012 0.000 0.748 436 L CB -1.154 40.898 42.059 -0.012 0.000 0.891 436 L HN 0.115 nan 8.230 nan 0.000 0.431 437 A N -1.806 121.007 122.820 -0.013 0.000 1.986 437 A HA -0.287 4.053 4.320 0.033 0.000 0.220 437 A C 2.428 180.003 177.584 -0.015 0.000 1.171 437 A CA 1.966 53.995 52.037 -0.014 0.000 0.640 437 A CB -1.445 17.548 19.000 -0.012 0.000 0.811 437 A HN 0.605 nan 8.150 nan 0.000 0.451 438 C N -0.143 119.149 119.300 -0.013 0.000 2.432 438 C HA -0.045 4.435 4.460 0.033 0.000 0.280 438 C C 3.234 178.216 174.990 -0.013 0.000 1.353 438 C CA 1.312 60.322 59.018 -0.013 0.000 1.766 438 C CB -1.176 26.557 27.740 -0.011 0.000 1.924 438 C HN 0.806 nan 8.230 nan 0.000 0.509 439 S N 0.961 116.653 115.700 -0.013 0.000 2.561 439 S HA 0.035 4.524 4.470 0.033 0.000 0.225 439 S C 0.960 175.551 174.600 -0.015 0.000 0.977 439 S CA 0.790 58.983 58.200 -0.013 0.000 0.926 439 S CB -0.610 62.582 63.200 -0.013 0.000 0.769 439 S HN 0.796 nan 8.310 nan 0.000 0.533 440 I N -1.455 119.105 120.570 -0.017 0.000 3.426 440 I HA 0.522 4.712 4.170 0.033 0.000 0.329 440 I C -0.289 175.816 176.117 -0.020 0.000 1.553 440 I CA -0.636 60.652 61.300 -0.020 0.000 1.019 440 I CB 0.624 38.609 38.000 -0.025 0.000 1.376 440 I HN 0.157 nan 8.210 nan 0.000 0.525 441 S N 2.015 117.705 115.700 -0.018 0.000 2.519 441 S HA 0.388 4.878 4.470 0.033 0.000 0.309 441 S C 0.652 175.242 174.600 -0.016 0.000 1.100 441 S CA -0.693 57.495 58.200 -0.020 0.000 1.059 441 S CB 1.011 64.198 63.200 -0.022 0.000 1.008 441 S HN 0.580 nan 8.310 nan 0.000 0.478 442 N N 3.728 122.418 118.700 -0.018 0.000 2.280 442 N HA -0.033 4.726 4.740 0.033 0.000 0.192 442 N C -0.201 175.304 175.510 -0.009 0.000 1.109 442 N CA -0.324 52.721 53.050 -0.008 0.000 0.855 442 N CB -0.131 38.355 38.487 -0.003 0.000 0.974 442 N HN 0.413 nan 8.380 nan 0.000 0.482 443 N N 2.809 121.494 118.700 -0.025 0.000 2.605 443 N HA -0.039 4.720 4.740 0.033 0.000 0.258 443 N C 1.070 176.571 175.510 -0.016 0.000 1.156 443 N CA -0.019 53.012 53.050 -0.032 0.000 1.008 443 N CB 0.593 39.045 38.487 -0.059 0.000 1.354 443 N HN 0.422 nan 8.380 nan 0.000 0.509 444 E N 1.553 121.752 120.200 -0.002 0.000 2.160 444 E HA -0.172 4.197 4.350 0.033 0.000 0.195 444 E C 0.417 177.015 176.600 -0.003 0.000 0.991 444 E CA 1.129 57.529 56.400 -0.001 0.000 0.810 444 E CB 0.137 29.840 29.700 0.005 0.000 0.742 444 E HN 0.322 nan 8.360 nan 0.000 0.466 445 E N 0.352 120.550 120.200 -0.003 0.000 2.250 445 E HA 0.016 4.386 4.350 0.033 0.000 0.192 445 E C 2.053 178.647 176.600 -0.010 0.000 0.986 445 E CA 0.884 57.281 56.400 -0.004 0.000 0.849 445 E CB 0.116 29.817 29.700 0.000 0.000 0.797 445 E HN 0.480 nan 8.360 nan 0.000 0.482 446 G N 0.741 109.529 108.800 -0.020 0.000 2.394 446 G HA2 -0.154 3.825 3.960 0.033 0.000 0.215 446 G HA3 -0.154 3.825 3.960 0.033 0.000 0.215 446 G C 1.775 176.665 174.900 -0.017 0.000 1.165 446 G CA 0.446 45.532 45.100 -0.023 0.000 0.784 446 G HN 0.155 nan 8.290 nan 0.000 0.535 447 V N 0.663 120.568 119.914 -0.016 0.000 2.490 447 V HA -0.123 4.017 4.120 0.033 0.000 0.250 447 V C 2.734 178.822 176.094 -0.010 0.000 1.061 447 V CA 2.188 64.481 62.300 -0.013 0.000 1.064 447 V CB -0.183 31.633 31.823 -0.012 0.000 0.670 447 V HN 0.313 nan 8.190 nan 0.000 0.461 448 K N 0.204 120.599 120.400 -0.008 0.000 2.057 448 K HA -0.124 4.215 4.320 0.033 0.000 0.206 448 K C 1.874 178.470 176.600 -0.006 0.000 1.050 448 K CA 1.359 57.643 56.287 -0.005 0.000 0.935 448 K CB -0.557 31.941 32.500 -0.003 0.000 0.715 448 K HN 0.336 nan 8.250 nan 0.000 0.439 449 L N 0.006 121.224 121.223 -0.007 0.000 2.083 449 L HA -0.078 4.281 4.340 0.033 0.000 0.209 449 L C 1.760 178.622 176.870 -0.013 0.000 1.083 449 L CA 1.422 56.257 54.840 -0.008 0.000 0.752 449 L CB -0.377 41.678 42.059 -0.007 0.000 0.899 449 L HN 0.018 nan 8.230 nan 0.000 0.433 450 V N -0.118 119.788 119.914 -0.014 0.000 2.270 450 V HA -0.168 3.971 4.120 0.033 0.000 0.245 450 V C 1.964 178.048 176.094 -0.017 0.000 1.043 450 V CA 1.191 63.481 62.300 -0.018 0.000 1.014 450 V CB -0.581 31.232 31.823 -0.016 0.000 0.645 450 V HN 0.402 nan 8.190 nan 0.000 0.447 454 A N 1.985 124.784 122.820 -0.035 0.000 1.877 454 A HA 0.003 4.343 4.320 0.033 0.000 0.216 454 A C 2.239 179.816 177.584 -0.011 0.000 1.186 454 A CA 2.571 54.590 52.037 -0.030 0.000 0.620 454 A CB -1.182 17.808 19.000 -0.018 0.000 0.822 454 A HN 1.236 nan 8.150 nan 0.000 0.443 455 S N -0.372 115.327 115.700 -0.001 0.000 2.399 455 S HA -0.238 4.252 4.470 0.033 0.000 0.231 455 S C 1.868 176.483 174.600 0.025 0.000 1.022 455 S CA 1.452 59.661 58.200 0.014 0.000 0.983 455 S CB -0.521 62.687 63.200 0.013 0.000 0.803 455 S HN 0.691 nan 8.310 nan 0.000 0.480 456 Q N 0.091 119.899 119.800 0.013 0.000 2.172 456 Q HA 0.152 4.511 4.340 0.033 0.000 0.200 456 Q C 2.120 178.143 176.000 0.037 0.000 0.964 456 Q CA 0.967 56.786 55.803 0.026 0.000 0.855 456 Q CB -0.299 28.444 28.738 0.007 0.000 0.918 456 Q HN 0.467 nan 8.270 nan 0.000 0.444 457 L N 1.130 122.346 121.223 -0.011 0.000 2.072 457 L HA -0.158 4.201 4.340 0.033 0.000 0.205 457 L C 2.249 179.206 176.870 0.144 0.000 1.079 457 L CA 1.766 56.582 54.840 -0.039 0.000 0.752 457 L CB -0.306 41.641 42.059 -0.186 0.000 0.906 457 L HN 0.183 nan 8.230 nan 0.000 0.436 458 E N -0.618 119.640 120.200 0.096 0.000 2.070 458 E HA -0.278 4.092 4.350 0.033 0.000 0.197 458 E C 2.035 178.712 176.600 0.128 0.000 1.004 458 E CA 1.389 57.854 56.400 0.109 0.000 0.805 458 E CB -0.166 29.571 29.700 0.062 0.000 0.744 458 E HN 0.577 nan 8.360 nan 0.000 0.451 459 A N 0.464 123.354 122.820 0.116 0.000 1.968 459 A HA -0.090 4.250 4.320 0.033 0.000 0.217 459 A C 2.044 179.728 177.584 0.167 0.000 1.169 459 A CA 0.896 53.003 52.037 0.117 0.000 0.638 459 A CB -0.381 18.676 19.000 0.095 0.000 0.812 459 A HN 0.371 nan 8.150 nan 0.000 0.446 460 L N -0.696 120.670 121.223 0.238 0.000 2.179 460 L HA -0.069 4.291 4.340 0.033 0.000 0.208 460 L C 2.471 179.575 176.870 0.390 0.000 1.096 460 L CA 1.704 56.753 54.840 0.348 0.000 0.779 460 L CB -0.854 41.456 42.059 0.417 0.000 0.922 460 L HN 0.518 nan 8.230 nan 0.000 0.443 461 C N 1.519 121.086 119.300 0.445 0.000 2.359 461 C HA -0.135 4.345 4.460 0.033 0.000 0.277 461 C C 0.146 175.212 174.990 0.127 0.000 1.192 461 C CA 1.645 60.827 59.018 0.272 0.000 1.759 461 C CB -1.704 26.143 27.740 0.179 0.000 2.038 461 C HN 0.492 nan 8.230 nan 0.000 0.448 462 P HA -0.134 nan 4.420 nan 0.000 0.222 462 P C 1.232 178.492 177.300 -0.067 0.000 1.147 462 P CA 1.664 64.772 63.100 0.014 0.000 0.790 462 P CB -0.408 31.303 31.700 0.018 0.000 0.780 463 Q N -0.580 119.168 119.800 -0.087 0.000 2.230 463 Q HA -0.028 4.331 4.340 0.033 0.000 0.202 463 Q C 2.182 177.795 176.000 -0.645 0.000 0.963 463 Q CA 0.851 56.464 55.803 -0.318 0.000 0.866 463 Q CB -0.319 28.292 28.738 -0.212 0.000 0.931 463 Q HN 0.153 nan 8.270 nan 0.000 0.452 464 V N 0.778 120.477 119.914 -0.357 0.000 2.407 464 V HA -0.202 3.937 4.120 0.033 0.000 0.245 464 V C 2.055 177.941 176.094 -0.346 0.000 1.041 464 V CA 1.261 63.343 62.300 -0.364 0.000 1.040 464 V CB -0.268 31.433 31.823 -0.203 0.000 0.671 464 V HN 0.321 nan 8.190 nan 0.000 0.455 465 I N 0.716 121.152 120.570 -0.224 0.000 2.226 465 I HA -0.221 3.969 4.170 0.033 0.000 0.245 465 I C 2.257 178.268 176.117 -0.176 0.000 1.100 465 I CA 1.419 62.613 61.300 -0.178 0.000 1.374 465 I CB -0.446 37.521 38.000 -0.056 0.000 1.057 465 I HN 0.354 nan 8.210 nan 0.000 0.413 466 N N 1.066 119.652 118.700 -0.191 0.000 2.309 466 N HA -0.094 4.666 4.740 0.033 0.000 0.182 466 N C 1.806 177.206 175.510 -0.183 0.000 1.018 466 N CA 1.383 54.334 53.050 -0.164 0.000 0.876 466 N CB -0.335 38.062 38.487 -0.149 0.000 0.972 466 N HN 0.349 nan 8.380 nan 0.000 0.434 467 A N 0.648 123.298 122.820 -0.283 0.000 1.968 467 A HA 0.143 4.482 4.320 0.033 0.000 0.217 467 A C 2.308 179.823 177.584 -0.115 0.000 1.169 467 A CA 1.551 53.478 52.037 -0.184 0.000 0.638 467 A CB -0.620 18.262 19.000 -0.196 0.000 0.812 467 A HN 0.286 nan 8.150 nan 0.000 0.446 468 A N -0.089 122.639 122.820 -0.154 0.000 1.855 468 A HA -0.013 4.327 4.320 0.033 0.000 0.215 468 A C 2.143 179.675 177.584 -0.087 0.000 1.191 468 A CA 1.390 53.352 52.037 -0.125 0.000 0.613 468 A CB -0.644 18.253 19.000 -0.172 0.000 0.829 468 A HN 0.441 nan 8.150 nan 0.000 0.442 469 L N -0.726 120.443 121.223 -0.089 0.000 2.079 469 L HA -0.235 4.125 4.340 0.033 0.000 0.210 469 L C 3.100 179.941 176.870 -0.048 0.000 1.081 469 L CA 1.056 55.858 54.840 -0.063 0.000 0.752 469 L CB -0.529 41.494 42.059 -0.060 0.000 0.896 469 L HN 0.486 nan 8.230 nan 0.000 0.433 470 A N -0.046 122.744 122.820 -0.051 0.000 1.877 470 A HA -0.238 4.102 4.320 0.033 0.000 0.216 470 A C 2.181 179.751 177.584 -0.023 0.000 1.186 470 A CA 1.688 53.707 52.037 -0.031 0.000 0.620 470 A CB -0.688 18.297 19.000 -0.024 0.000 0.822 470 A HN 0.338 nan 8.150 nan 0.000 0.443 471 L N -0.242 120.965 121.223 -0.026 0.000 2.083 471 L HA -0.037 4.323 4.340 0.033 0.000 0.209 471 L C 2.614 179.473 176.870 -0.020 0.000 1.083 471 L CA 2.064 56.893 54.840 -0.018 0.000 0.752 471 L CB -0.661 41.386 42.059 -0.020 0.000 0.899 471 L HN 0.340 nan 8.230 nan 0.000 0.433 472 A N -0.453 122.351 122.820 -0.027 0.000 1.940 472 A HA -0.131 4.209 4.320 0.033 0.000 0.219 472 A C 2.416 179.989 177.584 -0.018 0.000 1.176 472 A CA 1.836 53.859 52.037 -0.022 0.000 0.631 472 A CB -1.053 17.931 19.000 -0.028 0.000 0.814 472 A HN 0.579 nan 8.150 nan 0.000 0.446 473 A N -1.647 121.162 122.820 -0.018 0.000 1.970 473 A HA 0.084 4.424 4.320 0.033 0.000 0.216 473 A C 1.103 178.681 177.584 -0.010 0.000 1.170 473 A CA 1.035 53.063 52.037 -0.014 0.000 0.645 473 A CB 0.094 19.085 19.000 -0.015 0.000 0.816 473 A HN 0.186 nan 8.150 nan 0.000 0.447 474 K N -0.197 120.198 120.400 -0.009 0.000 3.084 474 K HA 0.230 4.569 4.320 0.033 0.000 0.172 474 K C -2.469 174.128 176.600 -0.004 0.000 1.078 474 K CA -1.770 54.514 56.287 -0.005 0.000 0.875 474 K CB 1.079 33.577 32.500 -0.002 0.000 1.064 474 K HN 0.248 nan 8.250 nan 0.000 0.597 475 P HA -0.162 nan 4.420 nan 0.000 0.221 475 P C 0.564 177.862 177.300 -0.003 0.000 1.145 475 P CA 1.191 64.287 63.100 -0.005 0.000 0.795 475 P CB 0.565 32.261 31.700 -0.006 0.000 0.775 476 Q N -0.549 119.250 119.800 -0.002 0.000 2.392 476 Q HA 0.079 4.439 4.340 0.033 0.000 0.203 476 Q C 0.956 176.957 176.000 0.001 0.000 0.917 476 Q CA 0.174 55.977 55.803 -0.000 0.000 0.939 476 Q CB -0.413 28.325 28.738 -0.001 0.000 1.063 476 Q HN 0.154 nan 8.270 nan 0.000 0.516 477 S N 1.333 117.034 115.700 0.002 0.000 2.506 477 S HA 0.026 4.516 4.470 0.033 0.000 0.291 477 S C 1.142 175.746 174.600 0.007 0.000 1.230 477 S CA -0.181 58.022 58.200 0.005 0.000 1.107 477 S CB 0.507 63.710 63.200 0.006 0.000 0.942 477 S HN 0.002 nan 8.310 nan 0.000 0.502 478 K N 4.395 124.799 120.400 0.007 0.000 2.147 478 K HA 0.051 4.391 4.320 0.033 0.000 0.205 478 K C 1.766 178.373 176.600 0.013 0.000 1.049 478 K CA 1.316 57.608 56.287 0.008 0.000 0.936 478 K CB -0.367 32.137 32.500 0.007 0.000 0.722 478 K HN 0.759 nan 8.250 nan 0.000 0.446 479 L N -0.423 120.809 121.223 0.015 0.000 2.056 479 L HA -0.128 4.231 4.340 0.033 0.000 0.207 479 L C 2.029 178.918 176.870 0.030 0.000 1.078 479 L CA 1.495 56.348 54.840 0.021 0.000 0.749 479 L CB -0.367 41.705 42.059 0.021 0.000 0.901 479 L HN 0.244 nan 8.230 nan 0.000 0.433 480 A N -0.847 121.988 122.820 0.025 0.000 1.972 480 A HA -0.243 4.096 4.320 0.033 0.000 0.219 480 A C 2.099 179.701 177.584 0.030 0.000 1.169 480 A CA 1.622 53.676 52.037 0.029 0.000 0.635 480 A CB -0.399 18.610 19.000 0.014 0.000 0.810 480 A HN 0.629 nan 8.150 nan 0.000 0.446 481 Q N -0.556 119.257 119.800 0.021 0.000 2.049 481 Q HA -0.175 4.184 4.340 0.033 0.000 0.198 481 Q C 1.946 177.961 176.000 0.026 0.000 0.971 481 Q CA 1.566 57.379 55.803 0.018 0.000 0.833 481 Q CB -0.210 28.533 28.738 0.010 0.000 0.896 481 Q HN 0.774 nan 8.270 nan 0.000 0.434 482 E N 0.922 121.138 120.200 0.025 0.000 2.077 482 E HA -0.108 4.262 4.350 0.033 0.000 0.193 482 E C 0.534 177.157 176.600 0.037 0.000 0.989 482 E CA 0.372 56.786 56.400 0.023 0.000 0.800 482 E CB 0.034 29.743 29.700 0.014 0.000 0.746 482 E HN 0.215 nan 8.360 nan 0.000 0.452 486 L N 0.380 121.608 121.223 0.009 0.000 2.156 486 L HA 0.045 4.404 4.340 0.033 0.000 0.208 486 L C 2.206 179.016 176.870 -0.100 0.000 1.095 486 L CA 0.957 55.748 54.840 -0.081 0.000 0.770 486 L CB -0.291 41.660 42.059 -0.180 0.000 0.914 486 L HN -0.052 nan 8.230 nan 0.000 0.439 487 F N 0.418 120.396 119.950 0.048 0.000 2.206 487 F HA -0.156 4.376 4.527 0.009 0.000 0.298 487 F C 2.614 178.484 175.800 0.117 0.000 1.090 487 F CA 1.312 59.359 58.000 0.078 0.000 1.323 487 F CB -0.321 38.706 39.000 0.045 0.000 1.028 487 F HN -0.031 nan 8.300 nan 0.000 0.492 488 K N 0.431 120.970 120.400 0.232 0.000 2.002 488 K HA -0.198 4.142 4.320 0.033 0.000 0.209 488 K C 1.945 178.669 176.600 0.207 0.000 1.048 488 K CA 1.718 58.113 56.287 0.180 0.000 0.930 488 K CB -0.137 32.414 32.500 0.086 0.000 0.714 488 K HN 0.081 nan 8.250 nan 0.000 0.438 489 E N 0.639 120.917 120.200 0.130 0.000 2.110 489 E HA -0.219 4.151 4.350 0.033 0.000 0.193 489 E C 2.076 178.744 176.600 0.113 0.000 0.988 489 E CA 1.141 57.600 56.400 0.099 0.000 0.804 489 E CB -0.142 29.585 29.700 0.045 0.000 0.745 489 E HN 0.372 nan 8.360 nan 0.000 0.458 490 Q N 0.193 120.068 119.800 0.124 0.000 2.119 490 Q HA -0.121 4.238 4.340 0.033 0.000 0.201 490 Q C 1.752 177.872 176.000 0.200 0.000 0.972 490 Q CA 1.223 57.099 55.803 0.122 0.000 0.847 490 Q CB -0.433 28.358 28.738 0.088 0.000 0.903 490 Q HN 0.448 nan 8.270 nan 0.000 0.433 491 W N 1.090 122.470 121.300 0.133 0.000 2.355 491 W HA -0.184 4.493 4.660 0.029 0.000 0.309 491 W C 1.284 177.874 176.519 0.118 0.000 1.206 491 W CA 1.902 59.344 57.345 0.161 0.000 1.284 491 W CB -0.044 29.552 29.460 0.226 0.000 1.145 491 W HN 0.290 nan 8.180 nan 0.000 0.502 492 E N 0.374 120.712 120.200 0.230 0.000 2.070 492 E HA -0.267 4.102 4.350 0.033 0.000 0.197 492 E C 2.101 178.691 176.600 -0.017 0.000 1.004 492 E CA 1.849 58.309 56.400 0.101 0.000 0.805 492 E CB -0.283 29.499 29.700 0.136 0.000 0.744 492 E HN 0.282 nan 8.360 nan 0.000 0.451 493 K N 0.358 120.757 120.400 -0.001 0.000 2.057 493 K HA -0.191 4.149 4.320 0.033 0.000 0.206 493 K C 2.286 178.837 176.600 -0.082 0.000 1.050 493 K CA 1.173 57.444 56.287 -0.027 0.000 0.935 493 K CB -0.070 32.427 32.500 -0.005 0.000 0.715 493 K HN -0.069 nan 8.250 nan 0.000 0.439 494 Q N 0.929 120.652 119.800 -0.128 0.000 2.119 494 Q HA -0.083 4.277 4.340 0.033 0.000 0.201 494 Q C 1.853 177.676 176.000 -0.294 0.000 0.972 494 Q CA 1.202 56.888 55.803 -0.194 0.000 0.847 494 Q CB -0.084 28.527 28.738 -0.212 0.000 0.903 494 Q HN 0.059 nan 8.270 nan 0.000 0.433 495 V N 0.200 119.859 119.914 -0.425 0.000 2.427 495 V HA -0.218 3.922 4.120 0.033 0.000 0.248 495 V C 2.319 178.309 176.094 -0.174 0.000 1.051 495 V CA 1.897 63.970 62.300 -0.380 0.000 1.048 495 V CB -0.381 31.198 31.823 -0.407 0.000 0.666 495 V HN 0.325 nan 8.190 nan 0.000 0.456 496 R N -0.672 119.757 120.500 -0.118 0.000 2.066 496 R HA -0.119 4.240 4.340 0.033 0.000 0.232 496 R C 2.258 178.524 176.300 -0.056 0.000 1.131 496 R CA 1.467 57.532 56.100 -0.060 0.000 0.955 496 R CB -0.442 29.838 30.300 -0.033 0.000 0.851 496 R HN 0.385 nan 8.270 nan 0.000 0.432 497 V N 1.352 121.226 119.914 -0.067 0.000 2.287 497 V HA -0.261 3.879 4.120 0.033 0.000 0.248 497 V C 2.208 178.269 176.094 -0.054 0.000 1.053 497 V CA 1.634 63.904 62.300 -0.051 0.000 1.027 497 V CB -0.466 31.325 31.823 -0.053 0.000 0.646 497 V HN 0.279 nan 8.190 nan 0.000 0.447 498 L N 0.848 122.021 121.223 -0.084 0.000 2.017 498 L HA -0.173 4.186 4.340 0.033 0.000 0.208 498 L C 2.773 179.614 176.870 -0.049 0.000 1.073 498 L CA 2.900 57.695 54.840 -0.074 0.000 0.745 498 L CB -1.086 40.908 42.059 -0.108 0.000 0.894 498 L HN 0.625 nan 8.230 nan 0.000 0.432 499 T N -4.202 110.322 114.554 -0.049 0.000 2.821 499 T HA -0.153 4.217 4.350 0.033 0.000 0.267 499 T C 1.619 176.311 174.700 -0.013 0.000 1.046 499 T CA 1.263 63.347 62.100 -0.026 0.000 1.139 499 T CB -0.635 68.220 68.868 -0.021 0.000 0.871 499 T HN 0.334 nan 8.240 nan 0.000 0.454 500 D N 1.863 122.255 120.400 -0.013 0.000 2.183 500 D HA 0.125 4.785 4.640 0.033 0.000 0.203 500 D C 2.419 178.720 176.300 0.002 0.000 0.969 500 D CA 1.208 55.208 54.000 0.001 0.000 0.842 500 D CB -0.500 40.303 40.800 0.005 0.000 0.957 500 D HN 0.592 nan 8.370 nan 0.000 0.484 501 A N 0.585 123.400 122.820 -0.008 0.000 1.930 501 A HA -0.085 4.255 4.320 0.033 0.000 0.217 501 A C 2.455 180.034 177.584 -0.008 0.000 1.175 501 A CA 0.826 52.858 52.037 -0.008 0.000 0.627 501 A CB -0.533 18.457 19.000 -0.016 0.000 0.815 501 A HN 0.135 nan 8.150 nan 0.000 0.443 502 V N 0.466 120.373 119.914 -0.011 0.000 2.548 502 V HA -0.188 3.952 4.120 0.033 0.000 0.249 502 V C 2.288 178.381 176.094 -0.002 0.000 1.055 502 V CA 2.236 64.530 62.300 -0.009 0.000 1.065 502 V CB -0.571 31.245 31.823 -0.011 0.000 0.681 502 V HN 0.702 nan 8.190 nan 0.000 0.462 503 D N 0.439 120.842 120.400 0.004 0.000 2.117 503 D HA -0.206 4.454 4.640 0.033 0.000 0.197 503 D C 1.733 178.043 176.300 0.017 0.000 0.987 503 D CA 1.413 55.421 54.000 0.013 0.000 0.829 503 D CB -0.129 40.682 40.800 0.019 0.000 0.961 503 D HN 0.386 nan 8.370 nan 0.000 0.460 504 D N -0.173 120.236 120.400 0.015 0.000 2.218 504 D HA -0.097 4.562 4.640 0.033 0.000 0.204 504 D C 1.893 178.184 176.300 -0.015 0.000 0.976 504 D CA 0.815 54.821 54.000 0.010 0.000 0.853 504 D CB -0.220 40.585 40.800 0.009 0.000 0.939 504 D HN 0.603 nan 8.370 nan 0.000 0.481 505 I N -1.764 118.797 120.570 -0.016 0.000 3.875 505 I HA 0.144 4.333 4.170 0.033 0.000 0.329 505 I C 1.066 177.174 176.117 -0.016 0.000 1.295 505 I CA 0.290 61.575 61.300 -0.026 0.000 1.129 505 I CB 0.139 38.124 38.000 -0.025 0.000 1.008 505 I HN -0.203 nan 8.210 nan 0.000 0.413 506 T N -3.531 111.021 114.554 -0.003 0.000 3.043 506 T HA 0.294 4.663 4.350 0.033 0.000 0.272 506 T C 0.473 175.186 174.700 0.021 0.000 0.990 506 T CA -0.126 61.977 62.100 0.004 0.000 0.897 506 T CB 0.206 69.076 68.868 0.002 0.000 1.111 506 T HN 0.204 nan 8.240 nan 0.000 0.529 507 S N 0.838 116.555 115.700 0.028 0.000 2.590 507 S HA 0.383 4.872 4.470 0.033 0.000 0.286 507 S C 0.086 174.724 174.600 0.063 0.000 1.147 507 S CA -0.875 57.356 58.200 0.052 0.000 0.963 507 S CB 0.718 63.949 63.200 0.051 0.000 1.124 507 S HN 0.501 nan 8.310 nan 0.000 0.458 508 I N 0.742 121.362 120.570 0.082 0.000 3.812 508 I HA 0.349 4.538 4.170 0.033 0.000 0.320 508 I C 0.886 177.118 176.117 0.191 0.000 1.276 508 I CA 0.139 61.520 61.300 0.134 0.000 1.164 508 I CB -0.134 37.936 38.000 0.116 0.000 1.009 508 I HN 0.361 nan 8.210 nan 0.000 0.431 509 D N 2.185 122.658 120.400 0.122 0.000 2.104 509 D HA -0.232 4.428 4.640 0.033 0.000 0.194 509 D C 1.692 178.044 176.300 0.087 0.000 0.994 509 D CA 1.858 55.913 54.000 0.093 0.000 0.830 509 D CB -0.055 40.785 40.800 0.067 0.000 0.959 509 D HN 0.509 nan 8.370 nan 0.000 0.452 510 D N -1.132 119.327 120.400 0.099 0.000 2.097 510 D HA -0.169 4.491 4.640 0.033 0.000 0.195 510 D C 1.777 178.143 176.300 0.109 0.000 0.989 510 D CA 0.594 54.645 54.000 0.085 0.000 0.827 510 D CB -0.190 40.662 40.800 0.086 0.000 0.966 510 D HN 0.116 nan 8.370 nan 0.000 0.456 511 F N 0.881 120.839 119.950 0.015 0.000 2.091 511 F HA -0.183 4.363 4.527 0.032 0.000 0.299 511 F C 1.783 177.594 175.800 0.017 0.000 1.103 511 F CA 1.438 59.450 58.000 0.020 0.000 1.228 511 F CB -0.359 38.648 39.000 0.011 0.000 0.984 511 F HN 0.025 nan 8.300 nan 0.000 0.477 512 L N -0.293 120.860 121.223 -0.117 0.000 2.072 512 L HA -0.126 4.233 4.340 0.033 0.000 0.205 512 L C 2.817 179.572 176.870 -0.191 0.000 1.079 512 L CA 1.051 55.756 54.840 -0.225 0.000 0.752 512 L CB -1.230 40.811 42.059 -0.030 0.000 0.906 512 L HN 0.265 nan 8.230 nan 0.000 0.436 513 A N -0.465 122.296 122.820 -0.099 0.000 1.930 513 A HA -0.133 4.207 4.320 0.033 0.000 0.217 513 A C 2.352 179.866 177.584 -0.117 0.000 1.175 513 A CA 1.515 53.502 52.037 -0.083 0.000 0.627 513 A CB -0.694 18.283 19.000 -0.038 0.000 0.815 513 A HN 0.181 nan 8.150 nan 0.000 0.443 514 V N -0.402 119.436 119.914 -0.126 0.000 2.358 514 V HA -0.186 3.954 4.120 0.033 0.000 0.246 514 V C 2.809 178.808 176.094 -0.158 0.000 1.047 514 V CA 2.258 64.481 62.300 -0.129 0.000 1.035 514 V CB -0.528 31.284 31.823 -0.019 0.000 0.658 514 V HN 0.569 nan 8.190 nan 0.000 0.452 515 S N -0.661 114.877 115.700 -0.270 0.000 2.370 515 S HA -0.284 4.206 4.470 0.033 0.000 0.226 515 S C 1.983 176.496 174.600 -0.144 0.000 1.033 515 S CA 1.983 60.025 58.200 -0.265 0.000 1.011 515 S CB -0.313 62.545 63.200 -0.570 0.000 0.852 515 S HN 0.743 nan 8.310 nan 0.000 0.457 516 E N 1.224 121.330 120.200 -0.157 0.000 2.051 516 E HA -0.205 4.165 4.350 0.033 0.000 0.192 516 E C 1.732 178.323 176.600 -0.016 0.000 0.991 516 E CA 1.147 57.498 56.400 -0.081 0.000 0.799 516 E CB -0.116 29.532 29.700 -0.087 0.000 0.748 516 E HN 0.344 nan 8.360 nan 0.000 0.449 517 N N 0.275 118.908 118.700 -0.112 0.000 2.069 517 N HA -0.176 4.583 4.740 0.033 0.000 0.191 517 N C 1.778 177.165 175.510 -0.204 0.000 1.031 517 N CA 1.262 54.207 53.050 -0.176 0.000 0.852 517 N CB -0.609 37.687 38.487 -0.319 0.000 1.018 517 N HN 0.383 nan 8.380 nan 0.000 0.423 518 H N 0.497 119.552 119.070 -0.024 0.000 2.389 518 H HA 0.040 4.615 4.556 0.032 0.000 0.299 518 H C 2.090 177.413 175.328 -0.007 0.000 1.081 518 H CA 0.475 56.511 56.048 -0.019 0.000 1.345 518 H CB -0.025 29.718 29.762 -0.031 0.000 1.393 518 H HN 0.143 nan 8.280 nan 0.000 0.520 519 I N 0.695 121.316 120.570 0.085 0.000 2.226 519 I HA -0.225 3.964 4.170 0.033 0.000 0.245 519 I C 2.568 178.733 176.117 0.080 0.000 1.100 519 I CA 0.723 62.061 61.300 0.063 0.000 1.374 519 I CB -0.901 37.120 38.000 0.036 0.000 1.057 519 I HN 0.176 nan 8.210 nan 0.000 0.413 520 L N 1.120 122.407 121.223 0.106 0.000 2.012 520 L HA -0.215 4.145 4.340 0.033 0.000 0.210 520 L C 2.500 179.350 176.870 -0.033 0.000 1.073 520 L CA 1.981 56.814 54.840 -0.012 0.000 0.748 520 L CB -0.844 41.147 42.059 -0.114 0.000 0.891 520 L HN 0.259 nan 8.230 nan 0.000 0.431 521 E N -0.869 119.328 120.200 -0.005 0.000 2.051 521 E HA -0.251 4.118 4.350 0.033 0.000 0.192 521 E C 1.741 178.364 176.600 0.039 0.000 0.991 521 E CA 1.537 57.945 56.400 0.012 0.000 0.799 521 E CB -0.043 29.680 29.700 0.038 0.000 0.748 521 E HN 0.555 nan 8.360 nan 0.000 0.449 522 D N -0.123 120.314 120.400 0.062 0.000 2.144 522 D HA -0.126 4.534 4.640 0.033 0.000 0.199 522 D C 2.010 178.356 176.300 0.076 0.000 0.984 522 D CA 0.677 54.721 54.000 0.073 0.000 0.834 522 D CB -0.105 40.741 40.800 0.076 0.000 0.955 522 D HN 0.096 nan 8.370 nan 0.000 0.465 523 V N 1.398 121.337 119.914 0.042 0.000 2.358 523 V HA -0.197 3.943 4.120 0.033 0.000 0.246 523 V C 2.258 178.398 176.094 0.077 0.000 1.047 523 V CA 1.482 63.807 62.300 0.042 0.000 1.035 523 V CB -0.493 31.318 31.823 -0.021 0.000 0.658 523 V HN 0.301 nan 8.190 nan 0.000 0.452 524 N N 0.180 118.900 118.700 0.034 0.000 2.120 524 N HA -0.212 4.548 4.740 0.033 0.000 0.188 524 N C 1.906 177.451 175.510 0.058 0.000 1.024 524 N CA 1.354 54.423 53.050 0.031 0.000 0.852 524 N CB -0.011 38.472 38.487 -0.007 0.000 1.003 524 N HN 0.473 nan 8.380 nan 0.000 0.424 525 K N 0.199 120.637 120.400 0.063 0.000 2.147 525 K HA -0.104 4.236 4.320 0.033 0.000 0.205 525 K C 2.292 178.952 176.600 0.100 0.000 1.049 525 K CA 0.872 57.200 56.287 0.068 0.000 0.936 525 K CB -0.188 32.351 32.500 0.066 0.000 0.722 525 K HN 0.272 nan 8.250 nan 0.000 0.446 526 C N 0.463 119.858 119.300 0.158 0.000 2.446 526 C HA -0.066 4.414 4.460 0.033 0.000 0.277 526 C C 2.508 177.651 174.990 0.255 0.000 1.275 526 C CA 0.541 59.709 59.018 0.251 0.000 1.727 526 C CB -0.516 27.453 27.740 0.382 0.000 2.010 526 C HN 0.229 nan 8.230 nan 0.000 0.486 527 V N 0.763 120.827 119.914 0.250 0.000 2.427 527 V HA -0.148 3.992 4.120 0.033 0.000 0.248 527 V C 2.158 178.266 176.094 0.022 0.000 1.051 527 V CA 2.055 64.454 62.300 0.166 0.000 1.048 527 V CB -0.532 31.399 31.823 0.179 0.000 0.666 527 V HN 0.549 nan 8.190 nan 0.000 0.456 528 I N 0.427 121.017 120.570 0.034 0.000 2.315 528 I HA -0.204 3.986 4.170 0.033 0.000 0.248 528 I C 2.622 178.728 176.117 -0.019 0.000 1.117 528 I CA 1.333 62.634 61.300 0.002 0.000 1.404 528 I CB -0.475 37.532 38.000 0.011 0.000 1.071 528 I HN 0.272 nan 8.210 nan 0.000 0.419 529 A N 0.614 123.432 122.820 -0.004 0.000 1.908 529 A HA -0.235 4.104 4.320 0.033 0.000 0.218 529 A C 2.260 179.794 177.584 -0.083 0.000 1.181 529 A CA 1.678 53.703 52.037 -0.021 0.000 0.627 529 A CB -0.821 18.188 19.000 0.015 0.000 0.818 529 A HN 0.405 nan 8.150 nan 0.000 0.445 530 L N 0.003 121.129 121.223 -0.161 0.000 1.994 530 L HA -0.239 4.121 4.340 0.033 0.000 0.208 530 L C 2.555 179.306 176.870 -0.198 0.000 1.071 530 L CA 2.537 57.189 54.840 -0.312 0.000 0.745 530 L CB -0.665 41.002 42.059 -0.653 0.000 0.892 530 L HN 0.534 nan 8.230 nan 0.000 0.431 531 Q N -0.602 119.115 119.800 -0.138 0.000 2.170 531 Q HA -0.202 4.157 4.340 0.033 0.000 0.203 531 Q C 1.560 177.520 176.000 -0.066 0.000 0.976 531 Q CA 1.707 57.456 55.803 -0.089 0.000 0.858 531 Q CB -0.209 28.494 28.738 -0.057 0.000 0.907 531 Q HN 0.657 nan 8.270 nan 0.000 0.433 532 E N 0.542 120.707 120.200 -0.059 0.000 2.465 532 E HA 0.012 4.382 4.350 0.033 0.000 0.191 532 E C -0.596 175.977 176.600 -0.045 0.000 1.053 532 E CA -0.220 56.156 56.400 -0.041 0.000 0.869 532 E CB 0.319 30.002 29.700 -0.028 0.000 0.977 532 E HN 0.039 nan 8.360 nan 0.000 0.483 533 K N 1.606 121.968 120.400 -0.063 0.000 3.156 533 K HA -0.192 4.148 4.320 0.033 0.000 0.266 533 K C -0.788 175.785 176.600 -0.045 0.000 0.966 533 K CA 0.735 56.985 56.287 -0.062 0.000 0.719 533 K CB -1.317 31.154 32.500 -0.048 0.000 1.333 533 K HN 0.129 nan 8.250 nan 0.000 0.468 534 D N 0.026 120.399 120.400 -0.044 0.000 2.493 534 D HA 0.212 4.872 4.640 0.033 0.000 0.235 534 D C 0.937 177.224 176.300 -0.022 0.000 1.117 534 D CA -0.471 53.514 54.000 -0.026 0.000 0.930 534 D CB 0.685 41.475 40.800 -0.017 0.000 1.010 534 D HN -0.064 nan 8.370 nan 0.000 0.514 535 V N 3.282 123.183 119.914 -0.021 0.000 2.392 535 V HA -0.231 3.908 4.120 0.033 0.000 0.249 535 V C 1.660 177.754 176.094 -0.001 0.000 1.059 535 V CA 1.726 64.018 62.300 -0.014 0.000 1.051 535 V CB -0.247 31.567 31.823 -0.013 0.000 0.658 535 V HN 0.487 nan 8.190 nan 0.000 0.455 536 D N 0.418 120.818 120.400 0.001 0.000 2.087 536 D HA -0.124 4.535 4.640 0.033 0.000 0.192 536 D C 2.205 178.515 176.300 0.017 0.000 0.993 536 D CA 1.744 55.748 54.000 0.008 0.000 0.828 536 D CB -0.790 40.014 40.800 0.006 0.000 0.968 536 D HN 0.432 nan 8.370 nan 0.000 0.448 537 G N 0.345 109.155 108.800 0.017 0.000 2.442 537 G HA2 -0.232 3.747 3.960 0.033 0.000 0.219 537 G HA3 -0.232 3.747 3.960 0.033 0.000 0.219 537 G C 1.597 176.527 174.900 0.049 0.000 1.141 537 G CA 0.530 45.648 45.100 0.030 0.000 0.763 537 G HN 0.187 nan 8.290 nan 0.000 0.554 538 L N 0.855 122.104 121.223 0.043 0.000 1.994 538 L HA -0.032 4.327 4.340 0.033 0.000 0.208 538 L C 2.383 179.296 176.870 0.072 0.000 1.071 538 L CA 1.967 56.852 54.840 0.075 0.000 0.745 538 L CB -0.503 41.583 42.059 0.046 0.000 0.892 538 L HN 0.125 nan 8.230 nan 0.000 0.431 539 D N -1.151 119.272 120.400 0.039 0.000 2.117 539 D HA -0.211 4.448 4.640 0.033 0.000 0.197 539 D C 2.291 178.616 176.300 0.042 0.000 0.987 539 D CA 1.102 55.119 54.000 0.028 0.000 0.829 539 D CB -0.031 40.778 40.800 0.014 0.000 0.961 539 D HN 0.280 nan 8.370 nan 0.000 0.460 540 R N 0.468 120.994 120.500 0.043 0.000 2.075 540 R HA -0.118 4.241 4.340 0.033 0.000 0.232 540 R C 2.322 178.664 176.300 0.069 0.000 1.126 540 R CA 1.921 58.049 56.100 0.046 0.000 0.963 540 R CB -0.225 30.096 30.300 0.036 0.000 0.858 540 R HN 0.234 nan 8.270 nan 0.000 0.435 541 T N -1.842 112.766 114.554 0.090 0.000 2.821 541 T HA 0.011 4.381 4.350 0.033 0.000 0.267 541 T C 2.014 176.817 174.700 0.173 0.000 1.046 541 T CA 0.974 63.147 62.100 0.122 0.000 1.139 541 T CB -0.305 68.647 68.868 0.139 0.000 0.871 541 T HN 0.291 nan 8.240 nan 0.000 0.454 542 A N 1.691 124.623 122.820 0.186 0.000 1.972 542 A HA 0.273 4.613 4.320 0.033 0.000 0.219 542 A C 2.683 180.380 177.584 0.188 0.000 1.169 542 A CA 1.542 53.725 52.037 0.244 0.000 0.635 542 A CB -1.540 17.472 19.000 0.020 0.000 0.810 542 A HN 0.624 nan 8.150 nan 0.000 0.446 543 G N -0.534 108.331 108.800 0.108 0.000 2.408 543 G HA2 0.040 4.019 3.960 0.033 0.000 0.217 543 G HA3 0.040 4.019 3.960 0.033 0.000 0.217 543 G C 1.692 176.643 174.900 0.084 0.000 1.150 543 G CA 1.248 46.397 45.100 0.081 0.000 0.776 543 G HN 0.752 nan 8.290 nan 0.000 0.542 544 A N 0.520 123.390 122.820 0.083 0.000 1.930 544 A HA 0.137 4.476 4.320 0.033 0.000 0.217 544 A C 2.370 179.996 177.584 0.070 0.000 1.175 544 A CA 1.029 53.104 52.037 0.063 0.000 0.627 544 A CB -0.271 18.760 19.000 0.051 0.000 0.815 544 A HN 0.372 nan 8.150 nan 0.000 0.443 545 I N -0.795 119.838 120.570 0.104 0.000 2.163 545 I HA -0.255 3.934 4.170 0.033 0.000 0.240 545 I C 2.755 178.916 176.117 0.072 0.000 1.081 545 I CA 1.341 62.682 61.300 0.069 0.000 1.353 545 I CB -0.311 37.728 38.000 0.066 0.000 1.054 545 I HN 0.269 nan 8.210 nan 0.000 0.407 546 R N 0.582 121.168 120.500 0.142 0.000 2.091 546 R HA -0.120 4.240 4.340 0.033 0.000 0.238 546 R C 2.386 178.730 176.300 0.074 0.000 1.136 546 R CA 1.528 57.699 56.100 0.118 0.000 0.959 546 R CB -0.806 29.576 30.300 0.136 0.000 0.856 546 R HN 0.454 nan 8.270 nan 0.000 0.437 547 G N 0.608 109.448 108.800 0.067 0.000 2.408 547 G HA2 -0.258 3.721 3.960 0.033 0.000 0.217 547 G HA3 -0.258 3.721 3.960 0.033 0.000 0.217 547 G C 1.472 176.409 174.900 0.062 0.000 1.150 547 G CA 0.310 45.444 45.100 0.056 0.000 0.776 547 G HN 0.224 nan 8.290 nan 0.000 0.542 548 R N 0.316 120.847 120.500 0.052 0.000 2.073 548 R HA 0.129 4.489 4.340 0.033 0.000 0.229 548 R C 2.887 179.216 176.300 0.049 0.000 1.120 548 R CA 1.223 57.353 56.100 0.051 0.000 0.967 548 R CB -0.302 30.012 30.300 0.024 0.000 0.862 548 R HN 0.262 nan 8.270 nan 0.000 0.436 549 A N 0.928 123.764 122.820 0.026 0.000 1.883 549 A HA -0.163 4.177 4.320 0.033 0.000 0.217 549 A C 2.358 179.972 177.584 0.049 0.000 1.186 549 A CA 1.852 53.896 52.037 0.012 0.000 0.624 549 A CB -0.904 18.089 19.000 -0.012 0.000 0.822 549 A HN 0.522 nan 8.150 nan 0.000 0.444 550 A N -0.114 122.743 122.820 0.062 0.000 1.908 550 A HA -0.198 4.142 4.320 0.033 0.000 0.218 550 A C 2.241 179.900 177.584 0.125 0.000 1.181 550 A CA 2.007 54.089 52.037 0.076 0.000 0.627 550 A CB -0.495 18.539 19.000 0.058 0.000 0.818 550 A HN 0.634 nan 8.150 nan 0.000 0.445 551 R N -0.563 120.029 120.500 0.153 0.000 2.092 551 R HA -0.044 4.316 4.340 0.033 0.000 0.231 551 R C 1.742 178.235 176.300 0.321 0.000 1.119 551 R CA 1.567 57.813 56.100 0.244 0.000 0.970 551 R CB -0.474 29.983 30.300 0.263 0.000 0.864 551 R HN 0.223 nan 8.270 nan 0.000 0.440 552 V N 1.166 121.244 119.914 0.273 0.000 2.343 552 V HA -0.235 3.905 4.120 0.033 0.000 0.247 552 V C 2.277 178.479 176.094 0.181 0.000 1.051 552 V CA 1.912 64.380 62.300 0.280 0.000 1.036 552 V CB -0.300 31.567 31.823 0.073 0.000 0.654 552 V HN 0.334 nan 8.190 nan 0.000 0.451 553 I N -0.381 120.261 120.570 0.121 0.000 2.286 553 I HA -0.273 3.916 4.170 0.033 0.000 0.248 553 I C 2.499 178.676 176.117 0.100 0.000 1.115 553 I CA 1.934 63.282 61.300 0.081 0.000 1.392 553 I CB -0.512 37.525 38.000 0.062 0.000 1.065 553 I HN 0.449 nan 8.210 nan 0.000 0.418 554 H N 0.661 119.756 119.070 0.041 0.000 2.326 554 H HA -0.099 4.476 4.556 0.032 0.000 0.301 554 H C 2.058 177.382 175.328 -0.006 0.000 1.081 554 H CA 1.889 57.946 56.048 0.015 0.000 1.334 554 H CB -0.350 29.419 29.762 0.011 0.000 1.385 554 H HN 0.065 nan 8.280 nan 0.000 0.504 555 V N -0.010 119.726 119.914 -0.297 0.000 2.626 555 V HA -0.168 3.972 4.120 0.033 0.000 0.252 555 V C 2.520 178.498 176.094 -0.192 0.000 1.067 555 V CA 1.393 63.444 62.300 -0.416 0.000 1.081 555 V CB -0.354 31.153 31.823 -0.526 0.000 0.686 555 V HN 0.341 nan 8.190 nan 0.000 0.468 556 V N -0.859 119.025 119.914 -0.051 0.000 2.446 556 V HA -0.162 3.978 4.120 0.033 0.000 0.244 556 V C 2.500 178.564 176.094 -0.049 0.000 1.039 556 V CA 2.131 64.415 62.300 -0.028 0.000 1.045 556 V CB -0.571 31.249 31.823 -0.005 0.000 0.681 556 V HN 0.538 nan 8.190 nan 0.000 0.459 557 T N 0.937 115.468 114.554 -0.038 0.000 2.622 557 T HA -0.226 4.144 4.350 0.033 0.000 0.266 557 T C 2.198 176.889 174.700 -0.014 0.000 1.047 557 T CA 2.348 64.437 62.100 -0.017 0.000 1.159 557 T CB -0.400 68.481 68.868 0.021 0.000 0.863 557 T HN 0.716 nan 8.240 nan 0.000 0.422 558 S N 1.244 116.919 115.700 -0.043 0.000 2.370 558 S HA -0.109 4.380 4.470 0.033 0.000 0.226 558 S C 1.170 175.770 174.600 -0.001 0.000 1.033 558 S CA 1.033 59.216 58.200 -0.029 0.000 1.011 558 S CB -0.464 62.683 63.200 -0.089 0.000 0.852 558 S HN 0.563 nan 8.310 nan 0.000 0.457 562 N N -0.026 118.795 118.700 0.202 0.000 1.872 562 N HA -0.004 4.755 4.740 0.033 0.000 0.223 562 N C -0.866 174.509 175.510 -0.225 0.000 1.424 562 N CA 0.126 53.170 53.050 -0.011 0.000 0.710 562 N CB 1.272 39.733 38.487 -0.044 0.000 1.074 562 N HN 0.141 nan 8.380 nan 0.000 0.544 563 Y N 1.034 121.360 120.300 0.043 0.000 2.662 563 Y HA 0.552 5.122 4.550 0.032 0.000 0.335 563 Y C 0.095 176.024 175.900 0.047 0.000 1.066 563 Y CA -0.784 57.345 58.100 0.048 0.000 1.116 563 Y CB 0.968 39.499 38.460 0.118 0.000 1.308 563 Y HN -0.247 nan 8.280 nan 0.000 0.502 564 E N 0.569 120.896 120.200 0.213 0.000 2.249 564 E HA 0.509 4.878 4.350 0.033 0.000 0.263 564 E C -2.745 173.939 176.600 0.139 0.000 0.950 564 E CA -2.167 54.310 56.400 0.128 0.000 0.827 564 E CB 0.572 30.315 29.700 0.072 0.000 1.220 564 E HN 0.232 nan 8.360 nan 0.000 0.411 565 P HA 0.258 nan 4.420 nan 0.000 0.265 565 P C -0.524 176.825 177.300 0.082 0.000 1.193 565 P CA 0.253 63.400 63.100 0.078 0.000 0.765 565 P CB 0.642 32.372 31.700 0.050 0.000 0.823 566 G N -0.033 108.818 108.800 0.085 0.000 2.428 566 G HA2 0.215 4.195 3.960 0.033 0.000 0.304 566 G HA3 0.215 4.195 3.960 0.033 0.000 0.304 566 G C 0.243 175.189 174.900 0.077 0.000 1.303 566 G CA -0.655 44.495 45.100 0.083 0.000 0.825 566 G HN 0.185 nan 8.290 nan 0.000 0.484 567 V N 0.091 120.049 119.914 0.074 0.000 3.141 567 V HA -0.020 4.120 4.120 0.033 0.000 0.265 567 V C 1.895 178.025 176.094 0.061 0.000 1.126 567 V CA 1.986 64.316 62.300 0.051 0.000 1.141 567 V CB -1.116 30.732 31.823 0.042 0.000 0.743 567 V HN 0.580 nan 8.190 nan 0.000 0.492 568 Y N 2.206 122.490 120.300 -0.026 0.000 2.109 568 Y HA -0.203 4.367 4.550 0.032 0.000 0.281 568 Y C 2.736 178.586 175.900 -0.084 0.000 1.113 568 Y CA 2.342 60.409 58.100 -0.056 0.000 1.098 568 Y CB -0.798 37.628 38.460 -0.057 0.000 0.996 568 Y HN 0.188 nan 8.280 nan 0.000 0.485 569 T N 1.106 115.628 114.554 -0.053 0.000 2.653 569 T HA -0.229 4.140 4.350 0.033 0.000 0.268 569 T C 1.652 176.246 174.700 -0.177 0.000 1.035 569 T CA 1.801 63.802 62.100 -0.164 0.000 1.154 569 T CB -0.363 68.544 68.868 0.064 0.000 0.862 569 T HN 0.380 nan 8.240 nan 0.000 0.441 570 E N 1.326 121.473 120.200 -0.087 0.000 2.038 570 E HA -0.116 4.253 4.350 0.033 0.000 0.195 570 E C 2.299 178.834 176.600 -0.109 0.000 1.000 570 E CA 1.184 57.541 56.400 -0.073 0.000 0.803 570 E CB -0.261 29.419 29.700 -0.033 0.000 0.750 570 E HN 0.511 nan 8.360 nan 0.000 0.448 571 K N 0.417 120.737 120.400 -0.133 0.000 2.097 571 K HA -0.086 4.254 4.320 0.033 0.000 0.206 571 K C 2.243 178.729 176.600 -0.191 0.000 1.049 571 K CA 0.878 57.081 56.287 -0.139 0.000 0.933 571 K CB -0.039 32.388 32.500 -0.122 0.000 0.717 571 K HN -0.048 nan 8.250 nan 0.000 0.442 572 V N 1.636 121.370 119.914 -0.301 0.000 2.307 572 V HA -0.211 3.928 4.120 0.033 0.000 0.245 572 V C 2.119 178.099 176.094 -0.191 0.000 1.045 572 V CA 1.521 63.637 62.300 -0.307 0.000 1.024 572 V CB -0.301 31.230 31.823 -0.488 0.000 0.651 572 V HN 0.274 nan 8.190 nan 0.000 0.449 573 L N 0.420 121.544 121.223 -0.165 0.000 2.217 573 L HA -0.142 4.217 4.340 0.033 0.000 0.211 573 L C 2.667 179.492 176.870 -0.076 0.000 1.107 573 L CA 1.645 56.424 54.840 -0.101 0.000 0.783 573 L CB -0.653 41.360 42.059 -0.077 0.000 0.919 573 L HN 0.563 nan 8.230 nan 0.000 0.442 574 E N 0.770 120.922 120.200 -0.080 0.000 2.107 574 E HA -0.157 4.213 4.350 0.033 0.000 0.191 574 E C 2.213 178.775 176.600 -0.063 0.000 0.982 574 E CA 1.031 57.395 56.400 -0.060 0.000 0.809 574 E CB -0.221 29.446 29.700 -0.054 0.000 0.756 574 E HN 0.367 nan 8.360 nan 0.000 0.459 575 A N 1.459 124.230 122.820 -0.082 0.000 1.933 575 A HA -0.128 4.211 4.320 0.033 0.000 0.218 575 A C 2.396 179.937 177.584 -0.072 0.000 1.175 575 A CA 1.933 53.921 52.037 -0.082 0.000 0.628 575 A CB -0.960 17.978 19.000 -0.102 0.000 0.814 575 A HN 0.293 nan 8.150 nan 0.000 0.444 576 T N -0.859 113.653 114.554 -0.070 0.000 2.857 576 T HA -0.071 4.299 4.350 0.033 0.000 0.266 576 T C 2.042 176.721 174.700 -0.034 0.000 1.048 576 T CA 1.761 63.831 62.100 -0.050 0.000 1.139 576 T CB -0.094 68.746 68.868 -0.047 0.000 0.874 576 T HN 0.502 nan 8.240 nan 0.000 0.455 577 K N 0.854 121.234 120.400 -0.035 0.000 2.062 577 K HA 0.090 4.430 4.320 0.033 0.000 0.205 577 K C 2.006 178.592 176.600 -0.023 0.000 1.051 577 K CA 0.694 56.967 56.287 -0.023 0.000 0.941 577 K CB -0.569 31.918 32.500 -0.023 0.000 0.719 577 K HN 0.138 nan 8.250 nan 0.000 0.440 578 L N 0.595 121.799 121.223 -0.031 0.000 2.079 578 L HA -0.120 4.240 4.340 0.033 0.000 0.210 578 L C 1.929 178.781 176.870 -0.029 0.000 1.081 578 L CA 1.368 56.190 54.840 -0.030 0.000 0.752 578 L CB -0.569 41.468 42.059 -0.037 0.000 0.896 578 L HN 0.277 nan 8.230 nan 0.000 0.433 579 L N -0.822 120.378 121.223 -0.037 0.000 1.961 579 L HA -0.194 4.166 4.340 0.033 0.000 0.210 579 L C 2.825 179.685 176.870 -0.018 0.000 1.072 579 L CA 2.285 57.102 54.840 -0.038 0.000 0.749 579 L CB -1.077 40.954 42.059 -0.048 0.000 0.889 579 L HN 0.576 nan 8.230 nan 0.000 0.432 580 S N -1.040 114.654 115.700 -0.009 0.000 2.382 580 S HA -0.155 4.334 4.470 0.033 0.000 0.228 580 S C 1.784 176.388 174.600 0.006 0.000 1.027 580 S CA 1.405 59.607 58.200 0.004 0.000 0.991 580 S CB -0.733 62.471 63.200 0.008 0.000 0.823 580 S HN 0.602 nan 8.310 nan 0.000 0.469 581 N N 0.473 119.174 118.700 0.000 0.000 2.409 581 N HA 0.115 4.874 4.740 0.033 0.000 0.174 581 N C 1.193 176.705 175.510 0.002 0.000 1.037 581 N CA 1.416 54.467 53.050 0.002 0.000 0.898 581 N CB 0.054 38.539 38.487 -0.002 0.000 1.010 581 N HN 0.502 nan 8.380 nan 0.000 0.445 582 T N 0.481 115.034 114.554 -0.001 0.000 3.114 582 T HA 0.175 4.544 4.350 0.033 0.000 0.240 582 T C 1.190 175.894 174.700 0.006 0.000 0.983 582 T CA -0.108 61.992 62.100 0.000 0.000 1.151 582 T CB 0.450 69.315 68.868 -0.006 0.000 0.974 582 T HN -0.216 nan 8.240 nan 0.000 0.442 586 R N 0.057 120.581 120.500 0.041 0.000 2.153 586 R HA 0.009 4.368 4.340 0.033 0.000 0.218 586 R C 1.776 178.097 176.300 0.036 0.000 1.072 586 R CA 1.088 57.204 56.100 0.026 0.000 0.990 586 R CB -0.479 29.834 30.300 0.023 0.000 0.889 586 R HN 0.229 nan 8.270 nan 0.000 0.452 587 F N 2.218 122.110 119.950 -0.097 0.000 2.146 587 F HA -0.054 4.493 4.527 0.032 0.000 0.298 587 F C 1.820 177.537 175.800 -0.139 0.000 1.096 587 F CA 1.933 59.838 58.000 -0.158 0.000 1.275 587 F CB -0.606 38.312 39.000 -0.136 0.000 1.008 587 F HN -0.081 nan 8.300 nan 0.000 0.480 588 T N 0.426 114.896 114.554 -0.140 0.000 2.699 588 T HA -0.289 4.081 4.350 0.033 0.000 0.268 588 T C 1.873 176.442 174.700 -0.218 0.000 1.036 588 T CA 1.843 63.796 62.100 -0.244 0.000 1.147 588 T CB -0.502 68.327 68.868 -0.065 0.000 0.862 588 T HN 0.569 nan 8.240 nan 0.000 0.446 589 E N 0.317 120.440 120.200 -0.128 0.000 2.152 589 E HA -0.175 4.195 4.350 0.033 0.000 0.192 589 E C 2.138 178.683 176.600 -0.091 0.000 0.983 589 E CA 0.752 57.102 56.400 -0.084 0.000 0.818 589 E CB 0.006 29.681 29.700 -0.041 0.000 0.758 589 E HN 0.345 nan 8.360 nan 0.000 0.467 590 Q N 0.372 120.082 119.800 -0.149 0.000 2.119 590 Q HA -0.075 4.285 4.340 0.033 0.000 0.201 590 Q C 2.405 178.379 176.000 -0.043 0.000 0.972 590 Q CA 0.970 56.710 55.803 -0.106 0.000 0.847 590 Q CB -0.135 28.469 28.738 -0.224 0.000 0.903 590 Q HN 0.264 nan 8.270 nan 0.000 0.433 591 V N 1.106 120.865 119.914 -0.259 0.000 2.270 591 V HA -0.234 3.906 4.120 0.033 0.000 0.245 591 V C 2.352 178.439 176.094 -0.011 0.000 1.043 591 V CA 1.932 64.171 62.300 -0.102 0.000 1.014 591 V CB -0.521 31.060 31.823 -0.403 0.000 0.645 591 V HN 0.260 nan 8.190 nan 0.000 0.447 592 E N 0.949 121.105 120.200 -0.074 0.000 2.033 592 E HA -0.256 4.114 4.350 0.033 0.000 0.199 592 E C 2.174 178.773 176.600 -0.001 0.000 1.011 592 E CA 2.106 58.485 56.400 -0.036 0.000 0.815 592 E CB -0.736 28.937 29.700 -0.046 0.000 0.755 592 E HN 0.493 nan 8.360 nan 0.000 0.451 593 A N 0.472 123.299 122.820 0.011 0.000 1.940 593 A HA -0.097 4.242 4.320 0.033 0.000 0.219 593 A C 2.403 180.013 177.584 0.043 0.000 1.176 593 A CA 2.366 54.420 52.037 0.028 0.000 0.631 593 A CB -0.952 18.070 19.000 0.037 0.000 0.814 593 A HN 0.382 nan 8.150 nan 0.000 0.446 594 A N -0.713 122.159 122.820 0.086 0.000 1.898 594 A HA 0.037 4.377 4.320 0.033 0.000 0.216 594 A C 2.233 179.816 177.584 -0.003 0.000 1.181 594 A CA 1.680 53.742 52.037 0.041 0.000 0.620 594 A CB -0.853 18.169 19.000 0.035 0.000 0.819 594 A HN 0.361 nan 8.150 nan 0.000 0.442 595 V N 0.187 120.108 119.914 0.012 0.000 2.295 595 V HA -0.274 3.865 4.120 0.033 0.000 0.246 595 V C 2.419 178.508 176.094 -0.007 0.000 1.049 595 V CA 2.332 64.630 62.300 -0.004 0.000 1.024 595 V CB -0.874 30.949 31.823 -0.000 0.000 0.648 595 V HN 0.654 nan 8.190 nan 0.000 0.447 596 E N 0.358 120.556 120.200 -0.003 0.000 2.058 596 E HA -0.244 4.126 4.350 0.033 0.000 0.194 596 E C 2.289 178.885 176.600 -0.006 0.000 0.997 596 E CA 1.516 57.913 56.400 -0.004 0.000 0.801 596 E CB -0.376 29.323 29.700 -0.002 0.000 0.746 596 E HN 0.609 nan 8.360 nan 0.000 0.450 597 A N 0.711 123.527 122.820 -0.006 0.000 1.930 597 A HA -0.121 4.218 4.320 0.033 0.000 0.217 597 A C 2.064 179.637 177.584 -0.018 0.000 1.175 597 A CA 0.891 52.922 52.037 -0.011 0.000 0.627 597 A CB -0.303 18.692 19.000 -0.009 0.000 0.815 597 A HN 0.125 nan 8.150 nan 0.000 0.443 598 L N -0.035 121.173 121.223 -0.026 0.000 2.291 598 L HA 0.048 4.407 4.340 0.033 0.000 0.214 598 L C 1.827 178.683 176.870 -0.023 0.000 1.120 598 L CA 1.547 56.367 54.840 -0.032 0.000 0.799 598 L CB -0.296 41.736 42.059 -0.046 0.000 0.925 598 L HN 0.251 nan 8.230 nan 0.000 0.446 599 S N -1.552 114.137 115.700 -0.017 0.000 2.660 599 S HA 0.155 4.645 4.470 0.033 0.000 0.227 599 S C 1.098 175.691 174.600 -0.011 0.000 0.948 599 S CA -0.180 58.012 58.200 -0.013 0.000 0.948 599 S CB -0.031 63.163 63.200 -0.010 0.000 0.779 599 S HN 0.296 nan 8.310 nan 0.000 0.487 600 S N 2.387 118.080 115.700 -0.012 0.000 2.546 600 S HA 0.389 4.878 4.470 0.033 0.000 0.265 600 S C -0.417 174.177 174.600 -0.010 0.000 1.190 600 S CA -0.703 57.491 58.200 -0.010 0.000 1.014 600 S CB 0.267 63.461 63.200 -0.010 0.000 1.087 600 S HN 0.605 nan 8.310 nan 0.000 0.525 601 D N -0.078 120.317 120.400 -0.009 0.000 2.492 601 D HA 0.274 4.934 4.640 0.033 0.000 0.229 601 D C -2.562 173.734 176.300 -0.007 0.000 1.345 601 D CA -0.960 53.035 54.000 -0.008 0.000 0.912 601 D CB -0.622 40.173 40.800 -0.007 0.000 1.526 601 D HN 0.284 nan 8.370 nan 0.000 0.505 602 P HA 0.460 nan 4.420 nan 0.000 0.272 602 P C -0.044 177.249 177.300 -0.011 0.000 1.254 602 P CA -0.658 62.436 63.100 -0.010 0.000 0.795 602 P CB 0.510 32.204 31.700 -0.010 0.000 1.022 603 A N 1.228 124.039 122.820 -0.014 0.000 2.531 603 A HA 0.046 4.386 4.320 0.033 0.000 0.236 603 A C 0.561 178.136 177.584 -0.015 0.000 1.062 603 A CA -0.049 51.977 52.037 -0.017 0.000 0.760 603 A CB -0.305 18.681 19.000 -0.023 0.000 0.995 603 A HN 0.502 nan 8.150 nan 0.000 0.501 604 Q N 2.203 121.995 119.800 -0.013 0.000 2.261 604 Q HA 0.322 4.681 4.340 0.033 0.000 0.252 604 Q C -1.785 174.208 176.000 -0.011 0.000 0.915 604 Q CA -1.510 54.287 55.803 -0.010 0.000 0.915 604 Q CB 0.930 29.664 28.738 -0.007 0.000 1.204 604 Q HN 0.665 nan 8.270 nan 0.000 0.421 608 E N 0.995 121.223 120.200 0.047 0.000 2.204 608 E HA -0.120 4.249 4.350 0.033 0.000 0.194 608 E C 1.315 177.992 176.600 0.129 0.000 0.989 608 E CA 0.388 56.822 56.400 0.057 0.000 0.824 608 E CB 0.379 30.075 29.700 -0.007 0.000 0.756 608 E HN 0.390 nan 8.360 nan 0.000 0.477 609 N N 1.108 119.863 118.700 0.092 0.000 2.120 609 N HA -0.149 4.611 4.740 0.033 0.000 0.188 609 N C 1.699 177.275 175.510 0.110 0.000 1.024 609 N CA 0.886 53.990 53.050 0.090 0.000 0.852 609 N CB 0.020 38.541 38.487 0.056 0.000 1.003 609 N HN 0.224 nan 8.380 nan 0.000 0.424 610 E N -0.040 120.228 120.200 0.113 0.000 2.106 610 E HA -0.124 4.246 4.350 0.033 0.000 0.192 610 E C 1.732 178.412 176.600 0.133 0.000 0.984 610 E CA 0.370 56.830 56.400 0.099 0.000 0.806 610 E CB -0.253 29.495 29.700 0.081 0.000 0.750 610 E HN 0.306 nan 8.360 nan 0.000 0.458 611 F N 1.697 121.672 119.950 0.041 0.000 2.113 611 F HA -0.181 4.365 4.527 0.032 0.000 0.297 611 F C 2.136 177.990 175.800 0.089 0.000 1.103 611 F CA 1.009 59.045 58.000 0.060 0.000 1.248 611 F CB -0.145 38.877 39.000 0.037 0.000 0.999 611 F HN -0.100 nan 8.300 nan 0.000 0.475 612 I N 0.497 121.308 120.570 0.402 0.000 2.163 612 I HA -0.300 3.889 4.170 0.033 0.000 0.243 612 I C 2.178 178.371 176.117 0.126 0.000 1.085 612 I CA 2.039 63.499 61.300 0.268 0.000 1.347 612 I CB -1.484 36.624 38.000 0.180 0.000 1.044 612 I HN 0.217 nan 8.210 nan 0.000 0.408 613 D N 0.989 121.446 120.400 0.094 0.000 2.092 613 D HA -0.169 4.491 4.640 0.033 0.000 0.193 613 D C 2.192 178.509 176.300 0.027 0.000 0.994 613 D CA 1.840 55.871 54.000 0.052 0.000 0.828 613 D CB 0.117 40.944 40.800 0.045 0.000 0.963 613 D HN 0.279 nan 8.370 nan 0.000 0.450 614 A N -0.357 122.471 122.820 0.013 0.000 1.933 614 A HA -0.131 4.208 4.320 0.033 0.000 0.218 614 A C 2.349 179.929 177.584 -0.005 0.000 1.175 614 A CA 2.023 54.063 52.037 0.006 0.000 0.628 614 A CB -0.595 18.402 19.000 -0.005 0.000 0.814 614 A HN 0.287 nan 8.150 nan 0.000 0.444 615 S N -0.717 114.967 115.700 -0.026 0.000 2.368 615 S HA -0.126 4.363 4.470 0.033 0.000 0.224 615 S C 2.036 176.569 174.600 -0.111 0.000 1.029 615 S CA 1.086 59.218 58.200 -0.113 0.000 0.988 615 S CB -0.337 62.887 63.200 0.041 0.000 0.838 615 S HN 0.637 nan 8.310 nan 0.000 0.462 616 R N 0.545 121.036 120.500 -0.015 0.000 2.120 616 R HA -0.024 4.336 4.340 0.033 0.000 0.234 616 R C 1.839 178.157 176.300 0.030 0.000 1.123 616 R CA 0.893 57.008 56.100 0.025 0.000 0.975 616 R CB -0.332 29.989 30.300 0.036 0.000 0.866 616 R HN 0.251 nan 8.270 nan 0.000 0.446 617 L N 0.343 121.554 121.223 -0.020 0.000 2.275 617 L HA -0.104 4.255 4.340 0.033 0.000 0.215 617 L C 2.060 178.878 176.870 -0.086 0.000 1.119 617 L CA 1.118 55.936 54.840 -0.036 0.000 0.790 617 L CB -0.277 41.764 42.059 -0.029 0.000 0.919 617 L HN -0.003 nan 8.230 nan 0.000 0.443 618 V N -1.697 118.123 119.914 -0.156 0.000 2.323 618 V HA -0.307 3.833 4.120 0.033 0.000 0.244 618 V C 2.191 178.198 176.094 -0.145 0.000 1.041 618 V CA 1.638 63.802 62.300 -0.228 0.000 1.025 618 V CB -0.775 30.761 31.823 -0.478 0.000 0.656 618 V HN 0.470 nan 8.190 nan 0.000 0.451 619 Y N 1.752 121.948 120.300 -0.173 0.000 2.128 619 Y HA -0.272 4.297 4.550 0.032 0.000 0.284 619 Y C 2.358 178.201 175.900 -0.095 0.000 1.154 619 Y CA 2.110 60.136 58.100 -0.123 0.000 1.149 619 Y CB -0.495 37.905 38.460 -0.100 0.000 0.976 619 Y HN 0.341 nan 8.280 nan 0.000 0.505 620 D N -0.127 120.191 120.400 -0.138 0.000 2.116 620 D HA -0.194 4.466 4.640 0.033 0.000 0.193 620 D C 2.392 178.558 176.300 -0.223 0.000 0.998 620 D CA 1.671 55.567 54.000 -0.174 0.000 0.836 620 D CB -1.056 39.723 40.800 -0.034 0.000 0.951 620 D HN 0.554 nan 8.370 nan 0.000 0.449 621 G N 0.651 109.347 108.800 -0.173 0.000 2.446 621 G HA2 -0.225 3.755 3.960 0.033 0.000 0.217 621 G HA3 -0.225 3.755 3.960 0.033 0.000 0.217 621 G C 1.835 176.625 174.900 -0.183 0.000 1.168 621 G CA 0.478 45.487 45.100 -0.151 0.000 0.771 621 G HN 0.273 nan 8.290 nan 0.000 0.551 622 I N 0.225 120.657 120.570 -0.231 0.000 2.252 622 I HA -0.090 4.099 4.170 0.033 0.000 0.245 622 I C 2.774 178.726 176.117 -0.276 0.000 1.102 622 I CA 1.149 62.313 61.300 -0.227 0.000 1.385 622 I CB -0.091 37.775 38.000 -0.224 0.000 1.064 622 I HN 0.084 nan 8.210 nan 0.000 0.414 623 R N 1.273 121.512 120.500 -0.435 0.000 2.096 623 R HA -0.194 4.166 4.340 0.033 0.000 0.235 623 R C 1.680 177.839 176.300 -0.235 0.000 1.127 623 R CA 1.825 57.679 56.100 -0.411 0.000 0.968 623 R CB -0.533 29.369 30.300 -0.664 0.000 0.861 623 R HN 0.279 nan 8.270 nan 0.000 0.440 624 D N -0.099 120.178 120.400 -0.204 0.000 2.149 624 D HA -0.078 4.581 4.640 0.033 0.000 0.201 624 D C 1.924 178.149 176.300 -0.125 0.000 0.972 624 D CA 1.335 55.252 54.000 -0.138 0.000 0.835 624 D CB -0.098 40.632 40.800 -0.116 0.000 0.966 624 D HN 0.301 nan 8.370 nan 0.000 0.476 625 I N 0.711 121.203 120.570 -0.131 0.000 2.127 625 I HA -0.269 3.921 4.170 0.033 0.000 0.241 625 I C 2.648 178.701 176.117 -0.107 0.000 1.075 625 I CA 0.997 62.228 61.300 -0.115 0.000 1.334 625 I CB -0.155 37.786 38.000 -0.098 0.000 1.040 625 I HN -0.072 nan 8.210 nan 0.000 0.405 626 R N 1.345 121.780 120.500 -0.109 0.000 2.083 626 R HA -0.211 4.149 4.340 0.033 0.000 0.237 626 R C 2.315 178.575 176.300 -0.066 0.000 1.137 626 R CA 1.674 57.724 56.100 -0.083 0.000 0.951 626 R CB -0.090 30.152 30.300 -0.098 0.000 0.851 626 R HN 0.265 nan 8.270 nan 0.000 0.434 627 K N -0.159 120.195 120.400 -0.078 0.000 2.032 627 K HA -0.145 4.195 4.320 0.033 0.000 0.209 627 K C 2.130 178.700 176.600 -0.050 0.000 1.048 627 K CA 1.459 57.713 56.287 -0.054 0.000 0.927 627 K CB -0.207 32.258 32.500 -0.059 0.000 0.712 627 K HN 0.263 nan 8.250 nan 0.000 0.441 628 A N 1.097 123.865 122.820 -0.087 0.000 1.883 628 A HA -0.146 4.193 4.320 0.033 0.000 0.217 628 A C 2.381 179.872 177.584 -0.154 0.000 1.186 628 A CA 1.594 53.553 52.037 -0.130 0.000 0.624 628 A CB -0.780 18.111 19.000 -0.181 0.000 0.822 628 A HN 0.093 nan 8.150 nan 0.000 0.444 629 V N 0.095 119.930 119.914 -0.131 0.000 2.469 629 V HA -0.143 3.997 4.120 0.033 0.000 0.251 629 V C 1.564 177.721 176.094 0.106 0.000 1.064 629 V CA 1.136 63.395 62.300 -0.068 0.000 1.066 629 V CB -0.776 31.027 31.823 -0.033 0.000 0.667 629 V HN 0.429 nan 8.190 nan 0.000 0.461 630 L N 0.000 121.260 121.223 0.062 0.000 2.949 630 L HA 0.000 4.360 4.340 0.033 0.000 0.249 630 L CA 0.000 54.887 54.840 0.079 0.000 0.813 630 L CB 0.000 42.080 42.059 0.035 0.000 0.961 630 L HN 0.000 nan 8.230 nan 0.000 0.502