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 1vs8_1_L DATA FIRST_RESID 1 DATA SEQUENCE MRLNTLSPAE GSKKAGKRLG RGIGSGLGKT GGRGHKGQKS RSGGGVRRGF DATA SEQUENCE EGGQMPLYRR LPKFGFTSRK AAITAEIRLS DLAKVEGGVV DLNTLKAANI DATA SEQUENCE IGIQIEFAKV ILAGEVTTPV TVRGLRVTKG ARAAIEAAGG KIEE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 R N 2.726 123.226 120.500 0.000 0.000 2.590 2 R HA 0.609 4.949 4.340 -0.000 0.000 0.274 2 R C -0.955 175.345 176.300 0.000 0.000 1.061 2 R CA -0.328 55.772 56.100 0.000 0.000 1.081 2 R CB -0.285 30.015 30.300 0.000 0.000 0.984 2 R HN 0.656 nan 8.270 nan 0.000 0.448 3 L N 3.455 124.678 121.223 0.000 0.000 2.312 3 L HA 0.246 4.586 4.340 -0.000 0.000 0.281 3 L C 0.186 177.056 176.870 0.000 0.000 1.070 3 L CA -0.433 54.407 54.840 0.000 0.000 0.805 3 L CB 0.943 43.002 42.059 0.000 0.000 1.174 3 L HN 0.939 nan 8.230 nan 0.000 0.434 4 N N 0.356 119.056 118.700 0.000 0.000 1.170 4 N HA -0.389 4.351 4.740 -0.000 0.000 0.121 4 N C 0.843 176.353 175.510 0.000 0.000 0.786 4 N CA 1.389 54.439 53.050 0.000 0.000 0.876 4 N CB -1.081 37.406 38.487 0.000 0.000 1.094 4 N HN 0.823 nan 8.380 nan 0.000 0.586 5 T N -2.401 112.153 114.554 0.000 0.000 8.547 5 T HA -0.224 4.126 4.350 -0.000 0.000 0.354 5 T C 0.641 175.341 174.700 0.000 0.000 1.814 5 T CA 1.644 63.744 62.100 0.000 0.000 2.663 5 T CB -0.591 68.277 68.868 0.000 0.000 2.776 5 T HN 0.387 nan 8.240 nan 0.000 1.256 6 L N -0.836 120.387 121.223 0.000 0.000 2.145 6 L HA 0.340 4.680 4.340 -0.000 0.000 0.201 6 L C 2.097 178.967 176.870 0.000 0.000 1.075 6 L CA 1.970 56.810 54.840 0.000 0.000 0.773 6 L CB -0.773 41.286 42.059 0.000 0.000 0.936 6 L HN 0.496 nan 8.230 nan 0.000 0.451 7 S N -2.607 113.093 115.700 0.000 0.000 1.813 7 S HA -0.035 4.435 4.470 -0.000 0.000 0.249 7 S C -1.992 172.608 174.600 0.000 0.000 0.614 7 S CA 0.270 58.470 58.200 0.000 0.000 0.922 7 S CB -1.230 61.970 63.200 0.000 0.000 0.758 7 S HN 0.396 nan 8.310 nan 0.000 0.487 8 P HA 0.968 nan 4.420 nan 0.000 0.328 8 P C -0.153 177.147 177.300 0.000 0.000 0.908 8 P CA 1.139 64.240 63.100 0.000 0.000 0.623 8 P CB 0.577 32.278 31.700 0.000 0.000 1.431 9 A N -1.339 121.482 122.820 0.000 0.000 1.869 9 A HA 0.424 4.744 4.320 -0.000 0.000 0.147 9 A C -0.265 177.319 177.584 0.000 0.000 1.424 9 A CA 0.425 52.463 52.037 0.000 0.000 1.956 9 A CB 0.176 19.176 19.000 0.000 0.000 1.927 9 A HN 0.487 nan 8.150 nan 0.000 1.065 10 E N -1.167 119.033 120.200 0.000 0.000 2.392 10 E HA 0.503 4.853 4.350 -0.000 0.000 0.279 10 E C -0.592 176.009 176.600 0.000 0.000 0.964 10 E CA -0.316 56.084 56.400 0.000 0.000 0.777 10 E CB 2.102 31.802 29.700 0.000 0.000 1.249 10 E HN 0.647 nan 8.360 nan 0.000 0.449 11 G N 0.823 109.623 108.800 0.000 0.000 2.451 11 G HA2 0.379 4.339 3.960 -0.000 0.000 0.303 11 G HA3 0.379 4.339 3.960 -0.000 0.000 0.303 11 G C -0.361 174.539 174.900 0.000 0.000 1.166 11 G CA -0.383 44.717 45.100 0.000 0.000 0.884 11 G HN 0.386 nan 8.290 nan 0.000 0.514 12 S N 0.288 115.988 115.700 0.000 0.000 2.576 12 S HA 0.085 4.555 4.470 -0.000 0.000 0.272 12 S C 1.356 175.956 174.600 -0.000 0.000 1.352 12 S CA -0.588 57.612 58.200 0.000 0.000 1.021 12 S CB 1.186 64.386 63.200 0.000 0.000 0.887 12 S HN 0.582 nan 8.310 nan 0.000 0.542 13 K N 2.680 123.080 120.400 -0.000 0.000 1.973 13 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 13 K C 2.081 178.681 176.600 -0.000 0.000 1.045 13 K CA 1.640 57.927 56.287 -0.000 0.000 0.937 13 K CB -1.005 31.495 32.500 -0.000 0.000 0.721 13 K HN 0.740 nan 8.250 nan 0.000 0.438 14 K N 1.405 121.805 120.400 -0.000 0.000 2.091 14 K HA -0.276 4.044 4.320 -0.000 0.000 0.225 14 K C 0.763 177.363 176.600 -0.000 0.000 1.028 14 K CA 1.989 58.276 56.287 -0.000 0.000 0.965 14 K CB -1.512 30.988 32.500 -0.000 0.000 0.786 14 K HN 0.247 nan 8.250 nan 0.000 0.459 15 A N 0.989 123.809 122.820 -0.000 0.000 1.716 15 A HA -0.114 4.206 4.320 -0.000 0.000 0.234 15 A C 1.267 178.851 177.584 -0.000 0.000 1.206 15 A CA 0.774 52.811 52.037 -0.000 0.000 0.747 15 A CB -1.802 17.198 19.000 -0.000 0.000 1.176 15 A HN 0.847 nan 8.150 nan 0.000 0.274 16 G N 0.341 109.141 108.800 -0.000 0.000 2.653 16 G HA2 0.140 4.099 3.960 -0.000 0.000 0.212 16 G HA3 0.140 4.099 3.960 -0.000 0.000 0.212 16 G C 0.838 175.737 174.900 -0.000 0.000 1.138 16 G CA 0.931 46.031 45.100 -0.000 0.000 0.782 16 G HN 1.112 nan 8.290 nan 0.000 0.535 17 K N -1.283 119.117 120.400 -0.000 0.000 2.413 17 K HA -0.282 4.038 4.320 -0.000 0.000 0.244 17 K C 0.591 177.191 176.600 0.000 0.000 1.515 17 K CA 0.967 57.254 56.287 0.000 0.000 0.820 17 K CB -0.203 32.297 32.500 -0.000 0.000 0.792 17 K HN 0.378 nan 8.250 nan 0.000 0.941 18 R N 1.607 122.107 120.500 0.000 0.000 2.202 18 R HA 0.247 4.587 4.340 -0.000 0.000 0.334 18 R C 0.443 176.743 176.300 -0.000 0.000 1.036 18 R CA 0.030 56.130 56.100 0.000 0.000 0.878 18 R CB 0.060 30.360 30.300 0.000 0.000 1.067 18 R HN 0.465 nan 8.270 nan 0.000 0.457 19 L N 2.795 124.018 121.223 -0.000 0.000 2.586 19 L HA 0.441 4.781 4.340 -0.000 0.000 0.204 19 L C 1.679 178.549 176.870 -0.000 0.000 1.053 19 L CA 0.916 55.756 54.840 -0.000 0.000 0.856 19 L CB -2.185 39.874 42.059 -0.000 0.000 1.192 19 L HN 0.786 nan 8.230 nan 0.000 0.484 20 G N 2.816 111.616 108.800 -0.000 0.000 3.282 20 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.367 20 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.367 20 G C 1.507 176.407 174.900 -0.000 0.000 1.377 20 G CA 1.895 46.995 45.100 0.000 0.000 1.254 20 G HN 0.396 nan 8.290 nan 0.000 0.717 21 R N 1.574 122.074 120.500 -0.000 0.000 2.133 21 R HA -0.115 4.225 4.340 -0.000 0.000 0.247 21 R C 2.742 179.042 176.300 -0.000 0.000 1.151 21 R CA 2.365 58.465 56.100 -0.000 0.000 0.971 21 R CB -1.725 28.575 30.300 -0.000 0.000 0.866 21 R HN 0.817 nan 8.270 nan 0.000 0.447 22 G N 2.166 110.965 108.800 -0.000 0.000 2.514 22 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 22 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 22 G C 1.317 176.217 174.900 -0.001 0.000 1.198 22 G CA 1.023 46.123 45.100 -0.000 0.000 0.780 22 G HN 0.154 nan 8.290 nan 0.000 0.565 23 I N 0.254 120.823 120.570 -0.001 0.000 5.440 23 I HA 0.350 4.520 4.170 -0.000 0.000 0.231 23 I C 2.220 178.337 176.117 -0.001 0.000 0.932 23 I CA 1.068 62.367 61.300 -0.001 0.000 1.720 23 I CB -1.697 36.303 38.000 -0.001 0.000 1.458 23 I HN 0.446 nan 8.210 nan 0.000 0.463 24 G N 0.824 109.624 108.800 -0.000 0.000 2.581 24 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.291 24 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.291 24 G C 0.596 175.496 174.900 -0.001 0.000 1.277 24 G CA 1.645 46.745 45.100 -0.000 0.000 0.959 24 G HN 0.743 nan 8.290 nan 0.000 0.554 25 S N -2.120 113.579 115.700 -0.001 0.000 4.138 25 S HA -0.020 4.449 4.470 -0.000 0.000 0.574 25 S C 3.067 177.667 174.600 -0.001 0.000 1.895 25 S CA 2.909 61.109 58.200 -0.001 0.000 4.239 25 S CB -1.448 61.752 63.200 -0.001 0.000 0.264 25 S HN 3.082 nan 8.310 nan 0.000 0.489 26 G N 1.641 110.440 108.800 -0.001 0.000 2.609 26 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.235 26 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.235 26 G C 0.527 175.425 174.900 -0.002 0.000 1.177 26 G CA 0.739 45.838 45.100 -0.001 0.000 0.707 26 G HN 2.183 nan 8.290 nan 0.000 0.513 27 L N -1.064 120.158 121.223 -0.002 0.000 1.435 27 L HA 0.121 4.461 4.340 -0.000 0.000 0.394 27 L C 0.512 177.380 176.870 -0.003 0.000 1.004 27 L CA 0.660 55.498 54.840 -0.003 0.000 1.225 27 L CB -0.397 41.660 42.059 -0.003 0.000 0.571 27 L HN 1.742 nan 8.230 nan 0.000 0.324 28 G N 4.740 113.538 108.800 -0.003 0.000 2.361 28 G HA2 0.266 4.226 3.960 -0.000 0.000 0.260 28 G HA3 0.266 4.226 3.960 -0.000 0.000 0.260 28 G C -0.027 174.870 174.900 -0.005 0.000 1.261 28 G CA 0.087 45.185 45.100 -0.003 0.000 0.897 28 G HN 0.994 nan 8.290 nan 0.000 0.499 29 K N 1.573 121.970 120.400 -0.005 0.000 2.542 29 K HA 0.050 4.370 4.320 -0.000 0.000 0.276 29 K C 0.684 177.279 176.600 -0.009 0.000 0.963 29 K CA 0.239 56.522 56.287 -0.006 0.000 0.975 29 K CB 0.222 32.719 32.500 -0.005 0.000 0.901 29 K HN 0.419 nan 8.250 nan 0.000 0.506 30 T N 2.025 116.572 114.554 -0.011 0.000 2.834 30 T HA 0.398 4.748 4.350 -0.000 0.000 0.298 30 T C 0.124 174.813 174.700 -0.017 0.000 0.966 30 T CA 0.301 62.390 62.100 -0.017 0.000 1.141 30 T CB 0.664 69.521 68.868 -0.018 0.000 0.905 30 T HN 0.780 nan 8.240 nan 0.000 0.535 31 G N 1.067 109.853 108.800 -0.022 0.000 2.992 31 G HA2 0.397 4.357 3.960 -0.000 0.000 0.677 31 G HA3 0.397 4.357 3.960 -0.000 0.000 0.677 31 G C 0.153 175.047 174.900 -0.011 0.000 1.191 31 G CA -0.264 44.825 45.100 -0.018 0.000 1.178 31 G HN 1.200 nan 8.290 nan 0.000 0.506 32 G N 1.206 110.000 108.800 -0.009 0.000 4.166 32 G HA2 0.257 4.217 3.960 -0.000 0.000 0.115 32 G HA3 0.257 4.217 3.960 -0.000 0.000 0.115 32 G C 0.446 175.351 174.900 0.008 0.000 1.297 32 G CA 0.162 45.262 45.100 0.000 0.000 1.045 32 G HN 0.790 nan 8.290 nan 0.000 0.346 33 R N 2.216 122.720 120.500 0.007 0.000 2.638 33 R HA 0.321 4.661 4.340 -0.000 0.000 0.351 33 R C 1.607 177.937 176.300 0.049 0.000 0.871 33 R CA 1.236 57.350 56.100 0.023 0.000 1.091 33 R CB -0.582 29.729 30.300 0.017 0.000 0.900 33 R HN 1.051 nan 8.270 nan 0.000 0.405 34 G N 3.473 112.314 108.800 0.068 0.000 2.698 34 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.346 34 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.346 34 G C -0.268 174.720 174.900 0.146 0.000 1.287 34 G CA 0.754 45.923 45.100 0.114 0.000 0.990 34 G HN 0.932 nan 8.290 nan 0.000 0.545 35 H N 1.693 120.763 119.070 0.001 0.000 2.934 35 H HA 0.782 5.338 4.556 -0.000 0.000 0.273 35 H C 0.421 175.750 175.328 0.001 0.000 1.121 35 H CA 0.419 56.468 56.048 0.001 0.000 1.451 35 H CB 1.309 31.072 29.762 0.000 0.000 1.469 35 H HN 0.566 nan 8.280 nan 0.000 0.476 36 K N 2.260 122.589 120.400 -0.118 0.000 2.989 36 K HA 0.521 4.841 4.320 -0.000 0.000 0.260 36 K C 1.319 177.850 176.600 -0.115 0.000 0.982 36 K CA 0.583 56.771 56.287 -0.164 0.000 1.553 36 K CB -0.174 32.278 32.500 -0.081 0.000 3.152 36 K HN 0.716 nan 8.250 nan 0.000 0.970 37 G N -0.231 108.529 108.800 -0.067 0.000 2.640 37 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.226 37 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.226 37 G C -0.083 174.789 174.900 -0.047 0.000 1.222 37 G CA 1.442 46.517 45.100 -0.042 0.000 0.729 37 G HN 0.858 nan 8.290 nan 0.000 0.516 38 Q N -1.286 118.471 119.800 -0.072 0.000 1.160 38 Q HA -0.128 4.212 4.340 -0.000 0.000 0.426 38 Q C 0.547 176.527 176.000 -0.033 0.000 1.014 38 Q CA 1.742 57.508 55.803 -0.061 0.000 0.499 38 Q CB -1.000 27.701 28.738 -0.062 0.000 5.099 38 Q HN 1.465 nan 8.270 nan 0.000 0.531 39 K N -2.281 118.103 120.400 -0.027 0.000 0.937 39 K HA -0.157 4.163 4.320 -0.000 0.000 0.807 39 K C 0.138 176.731 176.600 -0.011 0.000 2.012 39 K CA 0.789 57.066 56.287 -0.016 0.000 1.378 39 K CB -1.652 30.840 32.500 -0.013 0.000 2.580 39 K HN 0.898 nan 8.250 nan 0.000 0.292 40 S N 0.221 115.917 115.700 -0.007 0.000 2.687 40 S HA 0.015 4.485 4.470 -0.000 0.000 0.248 40 S C 1.081 175.679 174.600 -0.003 0.000 1.390 40 S CA 0.308 58.506 58.200 -0.004 0.000 0.963 40 S CB 0.346 63.544 63.200 -0.003 0.000 0.957 40 S HN 0.384 nan 8.310 nan 0.000 0.584 41 R N 0.600 121.100 120.500 -0.001 0.000 2.356 41 R HA 0.120 4.460 4.340 -0.000 0.000 0.234 41 R C 1.110 177.410 176.300 0.000 0.000 0.929 41 R CA 0.632 56.733 56.100 0.001 0.000 1.084 41 R CB -0.373 29.928 30.300 0.002 0.000 1.105 41 R HN 0.665 nan 8.270 nan 0.000 0.515 42 S N -2.681 113.019 115.700 -0.001 0.000 2.817 42 S HA 0.145 4.615 4.470 -0.000 0.000 0.262 42 S C 1.062 175.661 174.600 -0.002 0.000 1.051 42 S CA 0.204 58.403 58.200 -0.001 0.000 1.185 42 S CB 0.826 64.024 63.200 -0.002 0.000 1.152 42 S HN 0.279 nan 8.310 nan 0.000 0.653 43 G N 1.483 110.282 108.800 -0.002 0.000 2.305 43 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.287 43 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.287 43 G C 0.550 175.449 174.900 -0.001 0.000 1.036 43 G CA -0.116 44.983 45.100 -0.003 0.000 0.887 43 G HN 1.325 nan 8.290 nan 0.000 0.505 44 G N -0.694 108.105 108.800 -0.001 0.000 2.472 44 G HA2 0.531 4.491 3.960 -0.000 0.000 0.291 44 G HA3 0.531 4.491 3.960 -0.000 0.000 0.291 44 G C 1.056 175.958 174.900 0.003 0.000 0.898 44 G CA 0.850 45.951 45.100 0.001 0.000 1.645 44 G HN 1.511 nan 8.290 nan 0.000 0.459 45 G N 0.407 109.209 108.800 0.004 0.000 3.355 45 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.198 45 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.198 45 G C 1.313 176.217 174.900 0.007 0.000 1.540 45 G CA 0.587 45.691 45.100 0.005 0.000 0.796 45 G HN 0.586 nan 8.290 nan 0.000 0.900 46 V N 2.382 122.300 119.914 0.005 0.000 2.828 46 V HA -0.011 4.109 4.120 -0.000 0.000 0.260 46 V C 1.407 177.507 176.094 0.010 0.000 1.101 46 V CA 1.550 63.854 62.300 0.006 0.000 1.123 46 V CB -1.206 30.619 31.823 0.005 0.000 0.704 46 V HN 0.576 nan 8.190 nan 0.000 0.493 47 R N 1.279 121.787 120.500 0.012 0.000 2.221 47 R HA 0.704 5.044 4.340 -0.000 0.000 0.327 47 R C -0.422 175.893 176.300 0.026 0.000 1.033 47 R CA -0.613 55.498 56.100 0.018 0.000 0.887 47 R CB 0.770 31.079 30.300 0.015 0.000 1.057 47 R HN 0.142 nan 8.270 nan 0.000 0.455 48 R N 1.551 122.071 120.500 0.033 0.000 2.548 48 R HA 0.481 4.821 4.340 -0.000 0.000 0.280 48 R C -0.526 175.807 176.300 0.055 0.000 1.061 48 R CA 0.145 56.268 56.100 0.040 0.000 0.915 48 R CB 2.235 32.550 30.300 0.025 0.000 1.210 48 R HN 0.903 nan 8.270 nan 0.000 0.442 49 G N 1.823 110.671 108.800 0.080 0.000 3.791 49 G HA2 0.023 3.983 3.960 -0.000 0.000 0.117 49 G HA3 0.023 3.983 3.960 -0.000 0.000 0.117 49 G C -1.011 173.954 174.900 0.108 0.000 1.177 49 G CA -0.364 44.797 45.100 0.101 0.000 1.242 49 G HN 0.298 nan 8.290 nan 0.000 0.502 50 F N 4.195 124.145 119.950 -0.000 0.000 2.487 50 F HA 0.214 4.741 4.527 -0.000 0.000 0.364 50 F C 2.149 177.948 175.800 -0.001 0.000 1.126 50 F CA -0.002 57.998 58.000 -0.000 0.000 1.135 50 F CB 0.878 39.877 39.000 -0.001 0.000 1.127 50 F HN 0.583 nan 8.300 nan 0.000 0.559 51 E N 3.007 123.210 120.200 0.006 0.000 2.755 51 E HA -0.342 4.008 4.350 -0.000 0.000 0.241 51 E C 1.204 177.837 176.600 0.055 0.000 0.977 51 E CA 2.013 58.422 56.400 0.014 0.000 1.398 51 E CB -1.040 28.656 29.700 -0.006 0.000 1.343 51 E HN 0.850 nan 8.360 nan 0.000 0.482 52 G N -0.291 108.560 108.800 0.086 0.000 3.977 52 G HA2 0.370 4.330 3.960 -0.000 0.000 0.224 52 G HA3 0.370 4.330 3.960 -0.000 0.000 0.224 52 G C -0.015 174.921 174.900 0.061 0.000 0.978 52 G CA 0.254 45.394 45.100 0.067 0.000 1.222 52 G HN 0.862 nan 8.290 nan 0.000 0.696 53 G N 0.242 109.099 108.800 0.094 0.000 2.160 53 G HA2 0.623 4.583 3.960 -0.000 0.000 0.288 53 G HA3 0.623 4.583 3.960 -0.000 0.000 0.288 53 G C -0.043 174.911 174.900 0.090 0.000 1.335 53 G CA 0.406 45.544 45.100 0.063 0.000 1.249 53 G HN 0.517 nan 8.290 nan 0.000 0.614 54 Q N 0.165 119.989 119.800 0.041 0.000 1.457 54 Q HA -0.292 4.048 4.340 -0.000 0.000 0.442 54 Q C 1.524 177.565 176.000 0.069 0.000 0.961 54 Q CA 2.262 58.068 55.803 0.005 0.000 0.596 54 Q CB -0.288 28.434 28.738 -0.027 0.000 4.789 54 Q HN 0.867 nan 8.270 nan 0.000 0.637 55 M N -2.414 117.203 119.600 0.029 0.000 2.069 55 M HA 0.219 4.699 4.480 -0.000 0.000 0.208 55 M C -1.487 174.869 176.300 0.094 0.000 1.459 55 M CA 0.429 55.795 55.300 0.111 0.000 0.992 55 M CB 0.421 32.992 32.600 -0.048 0.000 1.566 55 M HN 0.420 nan 8.290 nan 0.000 0.571 56 P HA 0.205 nan 4.420 nan 0.000 0.249 56 P C -0.544 176.750 177.300 -0.010 0.000 1.544 56 P CA 0.236 63.351 63.100 0.025 0.000 0.932 56 P CB -0.086 31.617 31.700 0.004 0.000 1.524 57 L N 0.712 121.917 121.223 -0.030 0.000 2.475 57 L HA 0.239 4.579 4.340 -0.000 0.000 0.253 57 L C 0.172 176.992 176.870 -0.084 0.000 1.137 57 L CA -0.002 54.723 54.840 -0.191 0.000 1.058 57 L CB -1.543 40.398 42.059 -0.196 0.000 1.382 57 L HN 0.361 nan 8.230 nan 0.000 0.416 58 Y N 0.084 120.413 120.300 0.049 0.000 4.841 58 Y HA -0.290 4.260 4.550 -0.000 0.000 0.242 58 Y C 1.447 177.382 175.900 0.058 0.000 1.002 58 Y CA -0.109 58.020 58.100 0.049 0.000 2.011 58 Y CB -0.607 37.876 38.460 0.039 0.000 1.554 58 Y HN 0.521 nan 8.280 nan 0.000 0.618 59 R N 0.042 120.663 120.500 0.201 0.000 2.468 59 R HA 0.315 4.655 4.340 -0.000 0.000 0.280 59 R C 1.135 177.523 176.300 0.146 0.000 0.963 59 R CA 0.302 56.494 56.100 0.153 0.000 1.083 59 R CB 0.660 31.042 30.300 0.137 0.000 1.200 59 R HN 0.506 nan 8.270 nan 0.000 0.541 60 R N -1.821 118.770 120.500 0.151 0.000 3.262 60 R HA 0.175 4.515 4.340 -0.000 0.000 0.076 60 R C 1.580 177.951 176.300 0.119 0.000 0.789 60 R CA -0.076 56.101 56.100 0.127 0.000 2.301 60 R CB -0.511 29.847 30.300 0.096 0.000 1.525 60 R HN 0.014 nan 8.270 nan 0.000 0.473 61 L N 2.095 123.399 121.223 0.134 0.000 2.081 61 L HA 0.019 4.359 4.340 -0.000 0.000 0.212 61 L C -1.413 175.531 176.870 0.124 0.000 1.080 61 L CA 1.269 56.187 54.840 0.131 0.000 0.754 61 L CB -0.653 41.511 42.059 0.174 0.000 0.893 61 L HN 0.085 nan 8.230 nan 0.000 0.433 62 P HA 0.092 nan 4.420 nan 0.000 0.285 62 P C -1.046 176.313 177.300 0.099 0.000 1.282 62 P CA -0.011 63.144 63.100 0.093 0.000 0.778 62 P CB 0.366 32.114 31.700 0.081 0.000 1.222 63 K N -0.854 119.609 120.400 0.105 0.000 2.435 63 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 63 K C -0.560 176.204 176.600 0.274 0.000 0.954 63 K CA -0.591 55.771 56.287 0.124 0.000 0.820 63 K CB 0.574 33.106 32.500 0.054 0.000 1.292 63 K HN 0.243 nan 8.250 nan 0.000 0.436 64 F N 0.441 120.401 119.950 0.017 0.000 2.378 64 F HA 0.207 4.734 4.527 -0.000 0.000 0.290 64 F C 1.559 177.379 175.800 0.032 0.000 1.282 64 F CA 0.546 58.562 58.000 0.027 0.000 1.278 64 F CB 0.479 39.499 39.000 0.034 0.000 1.364 64 F HN 0.707 nan 8.300 nan 0.000 0.514 65 G N -0.429 108.517 108.800 0.244 0.000 3.481 65 G HA2 0.316 4.276 3.960 -0.000 0.000 0.180 65 G HA3 0.316 4.276 3.960 -0.000 0.000 0.180 65 G C -1.729 173.322 174.900 0.253 0.000 1.345 65 G CA -0.322 44.883 45.100 0.174 0.000 1.104 65 G HN 0.536 nan 8.290 nan 0.000 0.749 66 F N 2.275 122.229 119.950 0.006 0.000 2.605 66 F HA 0.452 4.979 4.527 -0.000 0.000 0.320 66 F C 0.542 176.326 175.800 -0.027 0.000 1.159 66 F CA -0.662 57.339 58.000 0.002 0.000 0.999 66 F CB 1.758 40.761 39.000 0.005 0.000 1.258 66 F HN 0.709 nan 8.300 nan 0.000 0.464 67 T N 2.110 116.707 114.554 0.071 0.000 2.788 67 T HA 0.102 4.452 4.350 -0.000 0.000 0.333 67 T C 0.603 174.944 174.700 -0.598 0.000 1.090 67 T CA -0.456 61.511 62.100 -0.222 0.000 1.094 67 T CB 0.640 69.471 68.868 -0.061 0.000 0.999 67 T HN 0.576 nan 8.240 nan 0.000 0.549 68 S N 1.433 116.917 115.700 -0.359 0.000 2.580 68 S HA 0.199 4.669 4.470 -0.000 0.000 0.261 68 S C 0.834 175.185 174.600 -0.415 0.000 1.366 68 S CA -0.728 57.267 58.200 -0.341 0.000 0.996 68 S CB -0.005 63.080 63.200 -0.190 0.000 0.902 68 S HN 0.879 nan 8.310 nan 0.000 0.566 69 R N 0.669 120.989 120.500 -0.299 0.000 2.598 69 R HA 0.425 4.765 4.340 -0.000 0.000 0.279 69 R C 0.231 176.466 176.300 -0.109 0.000 0.984 69 R CA -0.997 54.974 56.100 -0.215 0.000 0.999 69 R CB 0.556 30.758 30.300 -0.163 0.000 1.114 69 R HN 0.345 nan 8.270 nan 0.000 0.493 70 K N 1.398 121.764 120.400 -0.057 0.000 2.020 70 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 70 K C 0.946 177.532 176.600 -0.023 0.000 1.050 70 K CA 1.800 58.071 56.287 -0.026 0.000 0.929 70 K CB -0.821 31.681 32.500 0.003 0.000 0.714 70 K HN 0.780 nan 8.250 nan 0.000 0.443 71 A N 1.700 124.508 122.820 -0.019 0.000 2.545 71 A HA 0.289 4.609 4.320 -0.000 0.000 0.253 71 A C 1.261 178.828 177.584 -0.028 0.000 1.074 71 A CA 0.590 52.620 52.037 -0.011 0.000 0.760 71 A CB -0.000 18.987 19.000 -0.022 0.000 1.005 71 A HN 0.370 nan 8.150 nan 0.000 0.506 72 A N 3.424 126.237 122.820 -0.012 0.000 2.918 72 A HA 0.301 4.621 4.320 -0.000 0.000 0.167 72 A C 0.894 178.460 177.584 -0.030 0.000 1.069 72 A CA 1.465 53.490 52.037 -0.021 0.000 0.981 72 A CB -0.708 18.289 19.000 -0.005 0.000 0.875 72 A HN 1.498 nan 8.150 nan 0.000 0.559 73 I N -2.846 117.714 120.570 -0.016 0.000 2.509 73 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 73 I C -0.096 176.017 176.117 -0.006 0.000 1.020 73 I CA -0.305 60.982 61.300 -0.023 0.000 1.088 73 I CB 1.914 39.902 38.000 -0.019 0.000 1.267 73 I HN 0.421 nan 8.210 nan 0.000 0.430 74 T N 2.756 117.293 114.554 -0.029 0.000 2.800 74 T HA 0.358 4.708 4.350 -0.000 0.000 0.266 74 T C 0.768 175.485 174.700 0.027 0.000 0.939 74 T CA -0.298 61.793 62.100 -0.015 0.000 1.199 74 T CB -0.362 68.457 68.868 -0.082 0.000 0.899 74 T HN 0.959 nan 8.240 nan 0.000 0.555 75 A N 3.084 125.942 122.820 0.063 0.000 2.589 75 A HA 0.043 4.363 4.320 -0.000 0.000 0.265 75 A C 0.693 178.302 177.584 0.042 0.000 0.973 75 A CA -0.030 52.038 52.037 0.052 0.000 0.902 75 A CB -0.442 18.598 19.000 0.067 0.000 0.846 75 A HN 0.895 nan 8.150 nan 0.000 0.489 76 E N 1.132 121.346 120.200 0.023 0.000 2.360 76 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 76 E C -0.460 176.153 176.600 0.021 0.000 1.022 76 E CA 0.010 56.420 56.400 0.017 0.000 0.887 76 E CB 0.336 30.041 29.700 0.007 0.000 0.990 76 E HN 0.491 nan 8.360 nan 0.000 0.426 77 I N 2.522 123.105 120.570 0.021 0.000 2.933 77 I HA 0.277 4.447 4.170 -0.000 0.000 0.306 77 I C -0.186 175.940 176.117 0.015 0.000 1.516 77 I CA -0.450 60.862 61.300 0.020 0.000 0.819 77 I CB 0.414 38.431 38.000 0.027 0.000 2.085 77 I HN 0.252 nan 8.210 nan 0.000 0.621 78 R N 1.656 122.162 120.500 0.010 0.000 2.500 78 R HA 0.065 4.405 4.340 -0.000 0.000 0.281 78 R C 1.206 177.511 176.300 0.008 0.000 0.953 78 R CA 0.173 56.278 56.100 0.008 0.000 1.108 78 R CB 0.730 31.033 30.300 0.005 0.000 0.901 78 R HN 0.574 nan 8.270 nan 0.000 0.410 79 L N 1.996 123.223 121.223 0.007 0.000 2.021 79 L HA -0.338 4.002 4.340 -0.000 0.000 0.215 79 L C 2.618 179.491 176.870 0.005 0.000 1.074 79 L CA 1.849 56.693 54.840 0.007 0.000 0.760 79 L CB -0.540 41.523 42.059 0.006 0.000 0.889 79 L HN 0.739 nan 8.230 nan 0.000 0.433 80 S N -0.199 115.504 115.700 0.004 0.000 2.374 80 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 80 S C 1.520 176.122 174.600 0.003 0.000 1.037 80 S CA 1.850 60.052 58.200 0.003 0.000 1.024 80 S CB -0.318 62.883 63.200 0.002 0.000 0.861 80 S HN 0.449 nan 8.310 nan 0.000 0.456 81 D N 1.489 121.891 120.400 0.003 0.000 2.203 81 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 81 D C 1.825 178.126 176.300 0.003 0.000 0.997 81 D CA 0.910 54.912 54.000 0.003 0.000 0.863 81 D CB -0.568 40.235 40.800 0.005 0.000 0.928 81 D HN 0.416 nan 8.370 nan 0.000 0.458 82 L N 0.572 121.797 121.223 0.003 0.000 1.924 82 L HA -0.182 4.158 4.340 -0.000 0.000 0.222 82 L C 1.773 178.643 176.870 0.001 0.000 1.081 82 L CA 1.612 56.453 54.840 0.002 0.000 0.780 82 L CB -0.586 41.475 42.059 0.002 0.000 0.891 82 L HN -0.006 nan 8.230 nan 0.000 0.434 83 A N -0.828 121.993 122.820 0.001 0.000 3.019 83 A HA 0.068 4.388 4.320 -0.000 0.000 0.262 83 A C 1.531 179.115 177.584 0.000 0.000 1.509 83 A CA 0.146 52.183 52.037 -0.000 0.000 1.159 83 A CB -0.385 18.615 19.000 -0.000 0.000 1.042 83 A HN 0.460 nan 8.150 nan 0.000 0.641 84 K N -0.945 119.455 120.400 0.000 0.000 2.550 84 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 84 K C 1.299 177.899 176.600 -0.000 0.000 1.429 84 K CA 1.014 57.301 56.287 0.000 0.000 0.997 84 K CB 0.202 32.703 32.500 0.001 0.000 1.328 84 K HN 0.216 nan 8.250 nan 0.000 0.546 85 V N 0.967 120.881 119.914 -0.000 0.000 2.261 85 V HA 0.052 4.172 4.120 -0.000 0.000 0.235 85 V C -0.416 175.677 176.094 -0.002 0.000 1.044 85 V CA 1.530 63.830 62.300 -0.001 0.000 1.007 85 V CB 0.437 32.259 31.823 -0.001 0.000 0.647 85 V HN 0.409 nan 8.190 nan 0.000 0.462 86 E N -0.218 119.981 120.200 -0.002 0.000 2.278 86 E HA 0.514 4.864 4.350 -0.000 0.000 0.272 86 E C -0.231 176.368 176.600 -0.003 0.000 0.890 86 E CA 0.025 56.423 56.400 -0.003 0.000 0.770 86 E CB 1.180 30.878 29.700 -0.003 0.000 1.212 86 E HN 0.654 nan 8.360 nan 0.000 0.415 87 G N 2.197 110.996 108.800 -0.003 0.000 2.353 87 G HA2 0.467 4.427 3.960 -0.000 0.000 0.239 87 G HA3 0.467 4.427 3.960 -0.000 0.000 0.239 87 G C 0.533 175.431 174.900 -0.003 0.000 1.295 87 G CA 0.598 45.697 45.100 -0.003 0.000 0.884 87 G HN 1.027 nan 8.290 nan 0.000 0.537 88 G N -0.598 108.200 108.800 -0.003 0.000 2.352 88 G HA2 0.152 4.112 3.960 -0.000 0.000 0.324 88 G HA3 0.152 4.112 3.960 -0.000 0.000 0.324 88 G C -0.025 174.872 174.900 -0.005 0.000 1.249 88 G CA -0.107 44.990 45.100 -0.004 0.000 1.053 88 G HN 1.873 nan 8.290 nan 0.000 0.492 89 V N 0.874 120.784 119.914 -0.006 0.000 2.450 89 V HA 0.372 4.492 4.120 -0.000 0.000 0.264 89 V C 1.306 177.395 176.094 -0.009 0.000 0.996 89 V CA 0.897 63.193 62.300 -0.008 0.000 1.138 89 V CB 0.500 32.317 31.823 -0.010 0.000 1.051 89 V HN 1.782 nan 8.190 nan 0.000 0.470 90 V N 8.456 128.366 119.914 -0.007 0.000 2.248 90 V HA 0.169 4.289 4.120 -0.000 0.000 0.309 90 V C 0.781 176.868 176.094 -0.010 0.000 1.722 90 V CA -0.138 62.158 62.300 -0.007 0.000 1.693 90 V CB -0.322 31.499 31.823 -0.004 0.000 1.470 90 V HN 1.043 nan 8.190 nan 0.000 0.518 91 D N 3.553 123.944 120.400 -0.014 0.000 2.545 91 D HA -0.062 4.578 4.640 -0.000 0.000 0.227 91 D C 1.346 177.634 176.300 -0.020 0.000 1.150 91 D CA -0.556 53.432 54.000 -0.021 0.000 1.046 91 D CB 0.934 41.719 40.800 -0.025 0.000 1.098 91 D HN 0.288 nan 8.370 nan 0.000 0.502 92 L N 1.325 122.539 121.223 -0.015 0.000 2.725 92 L HA -0.256 4.084 4.340 -0.000 0.000 0.232 92 L C 0.538 177.401 176.870 -0.012 0.000 1.182 92 L CA 1.271 56.105 54.840 -0.010 0.000 0.809 92 L CB -0.766 41.291 42.059 -0.002 0.000 0.935 92 L HN 0.382 nan 8.230 nan 0.000 0.453 93 N N -2.061 116.627 118.700 -0.020 0.000 2.612 93 N HA -0.029 4.711 4.740 -0.000 0.000 0.224 93 N C 1.746 177.246 175.510 -0.017 0.000 1.051 93 N CA 1.322 54.360 53.050 -0.020 0.000 0.889 93 N CB -0.334 38.133 38.487 -0.033 0.000 1.449 93 N HN 0.316 nan 8.380 nan 0.000 0.442 94 T N 0.207 114.750 114.554 -0.019 0.000 2.635 94 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 94 T C 1.654 176.347 174.700 -0.011 0.000 1.040 94 T CA 1.432 63.523 62.100 -0.016 0.000 1.156 94 T CB -0.308 68.550 68.868 -0.017 0.000 0.863 94 T HN 0.072 nan 8.240 nan 0.000 0.430 95 L N -1.370 119.847 121.223 -0.010 0.000 2.948 95 L HA 0.470 4.810 4.340 -0.000 0.000 0.259 95 L C 0.375 177.242 176.870 -0.006 0.000 1.136 95 L CA -0.412 54.423 54.840 -0.007 0.000 0.959 95 L CB -0.019 42.036 42.059 -0.007 0.000 1.370 95 L HN -0.122 nan 8.230 nan 0.000 0.552 96 K N 1.485 121.882 120.400 -0.006 0.000 2.504 96 K HA 0.084 4.404 4.320 -0.000 0.000 0.278 96 K C 1.047 177.645 176.600 -0.002 0.000 1.025 96 K CA 0.746 57.031 56.287 -0.004 0.000 1.093 96 K CB 0.619 33.117 32.500 -0.003 0.000 0.873 96 K HN 0.192 nan 8.250 nan 0.000 0.483 97 A N 3.366 126.185 122.820 -0.002 0.000 2.014 97 A HA 0.426 4.746 4.320 -0.000 0.000 0.210 97 A C 1.117 178.700 177.584 -0.000 0.000 1.188 97 A CA 0.905 52.941 52.037 -0.001 0.000 0.731 97 A CB -0.414 18.584 19.000 -0.002 0.000 0.858 97 A HN 0.905 nan 8.150 nan 0.000 0.464 98 A N 0.318 123.138 122.820 -0.000 0.000 5.568 98 A HA -0.389 3.931 4.320 -0.000 0.000 0.322 98 A C 0.986 178.570 177.584 0.000 0.000 1.802 98 A CA 2.215 54.252 52.037 0.001 0.000 0.727 98 A CB -1.547 17.454 19.000 0.003 0.000 1.362 98 A HN 0.675 nan 8.150 nan 0.000 0.396 99 N N -1.501 117.200 118.700 0.001 0.000 2.499 99 N HA 0.457 5.197 4.740 -0.000 0.000 0.182 99 N C 0.490 175.999 175.510 -0.001 0.000 1.034 99 N CA 1.210 54.259 53.050 -0.001 0.000 0.882 99 N CB 0.527 39.014 38.487 -0.001 0.000 1.125 99 N HN 0.539 nan 8.380 nan 0.000 0.436 100 I N 0.811 121.382 120.570 0.000 0.000 2.914 100 I HA 0.232 4.402 4.170 -0.000 0.000 0.303 100 I C -0.690 175.428 176.117 0.002 0.000 1.553 100 I CA 0.115 61.415 61.300 -0.000 0.000 0.799 100 I CB 0.982 38.981 38.000 -0.002 0.000 2.056 100 I HN 0.027 nan 8.210 nan 0.000 0.613 101 I N 0.892 121.464 120.570 0.003 0.000 4.655 101 I HA 0.186 4.356 4.170 -0.000 0.000 0.333 101 I C 1.851 177.970 176.117 0.003 0.000 1.312 101 I CA 0.478 61.781 61.300 0.005 0.000 1.270 101 I CB 0.506 38.511 38.000 0.007 0.000 1.318 101 I HN 0.367 nan 8.210 nan 0.000 0.456 102 G N 3.001 111.802 108.800 0.001 0.000 3.392 102 G HA2 0.231 4.191 3.960 -0.000 0.000 0.247 102 G HA3 0.231 4.191 3.960 -0.000 0.000 0.247 102 G C 1.182 176.082 174.900 -0.001 0.000 1.161 102 G CA -0.005 45.095 45.100 -0.001 0.000 1.739 102 G HN 0.412 nan 8.290 nan 0.000 0.619 103 I N -3.009 117.562 120.570 0.001 0.000 4.169 103 I HA 0.430 4.600 4.170 -0.000 0.000 0.230 103 I C 1.021 177.138 176.117 0.001 0.000 1.009 103 I CA -0.217 61.084 61.300 0.001 0.000 1.554 103 I CB -0.117 37.885 38.000 0.003 0.000 1.437 103 I HN 0.151 nan 8.210 nan 0.000 0.458 104 Q N 0.338 120.139 119.800 0.003 0.000 2.962 104 Q HA 0.537 4.877 4.340 -0.000 0.000 0.371 104 Q C -0.869 175.131 176.000 0.001 0.000 0.809 104 Q CA -0.623 55.181 55.803 0.002 0.000 0.839 104 Q CB 1.209 29.949 28.738 0.004 0.000 2.192 104 Q HN 0.222 nan 8.270 nan 0.000 0.337 105 I N 2.022 122.593 120.570 0.002 0.000 2.412 105 I HA 0.392 4.562 4.170 -0.000 0.000 0.279 105 I C -0.646 175.477 176.117 0.010 0.000 1.063 105 I CA -0.233 61.064 61.300 -0.004 0.000 1.193 105 I CB -0.096 37.897 38.000 -0.012 0.000 1.370 105 I HN 0.600 nan 8.210 nan 0.000 0.479 106 E N 3.647 123.861 120.200 0.023 0.000 3.010 106 E HA 0.527 4.877 4.350 -0.000 0.000 0.199 106 E C -0.349 176.301 176.600 0.082 0.000 0.698 106 E CA -0.491 55.953 56.400 0.075 0.000 1.360 106 E CB 0.707 30.460 29.700 0.087 0.000 1.860 106 E HN 0.114 nan 8.360 nan 0.000 0.376 107 F N -0.698 119.249 119.950 -0.006 0.000 2.317 107 F HA 0.624 5.151 4.527 -0.000 0.000 0.266 107 F C 0.788 176.585 175.800 -0.005 0.000 0.913 107 F CA 0.716 58.713 58.000 -0.004 0.000 1.117 107 F CB 0.590 39.587 39.000 -0.004 0.000 1.980 107 F HN 0.463 nan 8.300 nan 0.000 0.600 108 A N -0.788 122.191 122.820 0.266 0.000 2.239 108 A HA 0.441 4.761 4.320 -0.000 0.000 0.138 108 A C -0.116 177.561 177.584 0.155 0.000 1.532 108 A CA 0.206 52.320 52.037 0.129 0.000 2.638 108 A CB -0.297 18.717 19.000 0.023 0.000 2.739 108 A HN 0.601 nan 8.150 nan 0.000 1.178 109 K N -3.137 117.336 120.400 0.122 0.000 3.581 109 K HA -0.118 4.202 4.320 -0.000 0.000 0.721 109 K C 0.463 177.098 176.600 0.058 0.000 1.929 109 K CA 1.308 57.660 56.287 0.108 0.000 1.182 109 K CB -1.584 30.995 32.500 0.133 0.000 2.118 109 K HN 1.718 nan 8.250 nan 0.000 0.337 110 V N -2.690 117.252 119.914 0.048 0.000 3.506 110 V HA 0.300 4.420 4.120 -0.000 0.000 0.192 110 V C 0.759 176.867 176.094 0.024 0.000 1.522 110 V CA 0.399 62.717 62.300 0.030 0.000 1.124 110 V CB -0.984 30.852 31.823 0.022 0.000 1.112 110 V HN 1.353 nan 8.190 nan 0.000 0.532 111 I N -0.853 119.732 120.570 0.024 0.000 9.107 111 I HA -0.258 3.912 4.170 -0.000 0.000 0.126 111 I C -0.773 175.351 176.117 0.012 0.000 1.831 111 I CA 0.188 61.498 61.300 0.017 0.000 2.089 111 I CB -0.424 37.584 38.000 0.014 0.000 3.893 111 I HN 0.360 nan 8.210 nan 0.000 0.185 112 L N 4.158 125.387 121.223 0.009 0.000 2.278 112 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 112 L C 1.120 177.993 176.870 0.005 0.000 1.072 112 L CA 0.535 55.379 54.840 0.007 0.000 0.819 112 L CB 1.188 43.250 42.059 0.006 0.000 1.176 112 L HN 0.829 nan 8.230 nan 0.000 0.435 113 A N 3.183 126.006 122.820 0.005 0.000 2.080 113 A HA 0.791 5.111 4.320 -0.000 0.000 0.211 113 A C 0.643 178.229 177.584 0.003 0.000 1.708 113 A CA 0.572 52.611 52.037 0.004 0.000 0.825 113 A CB 0.333 19.336 19.000 0.005 0.000 1.261 113 A HN 0.739 nan 8.150 nan 0.000 0.573 114 G N -1.823 106.979 108.800 0.003 0.000 2.347 114 G HA2 0.513 4.473 3.960 -0.000 0.000 0.303 114 G HA3 0.513 4.473 3.960 -0.000 0.000 0.303 114 G C -0.423 174.479 174.900 0.002 0.000 1.481 114 G CA 0.445 45.547 45.100 0.003 0.000 0.914 114 G HN 0.840 nan 8.290 nan 0.000 0.638 115 E N -2.174 118.027 120.200 0.002 0.000 3.335 115 E HA 0.126 4.476 4.350 -0.000 0.000 0.245 115 E C 0.456 177.057 176.600 0.002 0.000 1.424 115 E CA 2.902 59.303 56.400 0.002 0.000 2.044 115 E CB -0.803 28.898 29.700 0.001 0.000 2.060 115 E HN 2.593 nan 8.360 nan 0.000 0.514 116 V N -4.166 115.749 119.914 0.002 0.000 3.264 116 V HA 0.017 4.137 4.120 -0.000 0.000 0.470 116 V C -0.471 175.624 176.094 0.001 0.000 0.682 116 V CA 1.008 63.309 62.300 0.002 0.000 2.011 116 V CB -1.520 30.305 31.823 0.002 0.000 2.470 116 V HN 0.963 nan 8.190 nan 0.000 0.498 117 T N 5.688 120.242 114.554 0.001 0.000 3.042 117 T HA 0.504 4.854 4.350 -0.000 0.000 0.356 117 T C 0.907 175.607 174.700 0.000 0.000 1.233 117 T CA 0.590 62.690 62.100 0.001 0.000 1.038 117 T CB 1.109 69.977 68.868 0.000 0.000 1.089 117 T HN 1.440 nan 8.240 nan 0.000 0.531 118 T N 4.051 118.605 114.554 0.001 0.000 2.523 118 T HA -0.001 4.349 4.350 -0.000 0.000 0.253 118 T C -1.340 173.360 174.700 -0.000 0.000 1.139 118 T CA 1.222 63.322 62.100 0.000 0.000 1.230 118 T CB -1.038 67.831 68.868 0.001 0.000 0.871 118 T HN 0.430 nan 8.240 nan 0.000 0.396 119 P HA -0.093 nan 4.420 nan 0.000 0.014 119 P C -1.079 176.221 177.300 -0.001 0.000 0.642 119 P CA 0.438 63.538 63.100 -0.001 0.000 1.035 119 P CB -1.109 30.590 31.700 -0.001 0.000 1.908 120 V N -0.092 119.821 119.914 -0.001 0.000 2.275 120 V HA 0.181 4.301 4.120 -0.000 0.000 0.272 120 V C 0.933 177.026 176.094 -0.002 0.000 1.028 120 V CA -0.025 62.274 62.300 -0.002 0.000 0.810 120 V CB 1.146 32.968 31.823 -0.001 0.000 1.043 120 V HN 0.172 nan 8.190 nan 0.000 0.453 121 T N 2.262 116.814 114.554 -0.003 0.000 2.848 121 T HA 0.363 4.713 4.350 -0.000 0.000 0.283 121 T C -0.190 174.506 174.700 -0.006 0.000 0.919 121 T CA -0.397 61.700 62.100 -0.004 0.000 1.071 121 T CB 0.261 69.126 68.868 -0.005 0.000 0.912 121 T HN 0.238 nan 8.240 nan 0.000 0.570 122 V N 5.851 125.761 119.914 -0.006 0.000 2.368 122 V HA 0.454 4.574 4.120 -0.000 0.000 0.266 122 V C 0.587 176.674 176.094 -0.012 0.000 1.045 122 V CA -0.930 61.365 62.300 -0.008 0.000 0.899 122 V CB -0.234 31.586 31.823 -0.004 0.000 1.006 122 V HN 0.985 nan 8.190 nan 0.000 0.470 123 R N 3.095 123.585 120.500 -0.017 0.000 2.534 123 R HA 0.803 5.143 4.340 -0.000 0.000 0.301 123 R C 0.479 176.759 176.300 -0.034 0.000 0.961 123 R CA -0.189 55.898 56.100 -0.022 0.000 0.871 123 R CB 1.727 32.015 30.300 -0.020 0.000 1.170 123 R HN 0.847 nan 8.270 nan 0.000 0.446 124 G N 2.273 111.046 108.800 -0.044 0.000 2.154 124 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.186 124 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.186 124 G C -0.425 174.413 174.900 -0.103 0.000 1.000 124 G CA -0.022 45.036 45.100 -0.069 0.000 0.664 124 G HN 0.590 nan 8.290 nan 0.000 0.513 125 L N -3.055 118.116 121.223 -0.086 0.000 2.620 125 L HA 0.657 4.997 4.340 -0.000 0.000 0.261 125 L C 1.140 177.984 176.870 -0.042 0.000 0.978 125 L CA -0.433 54.340 54.840 -0.112 0.000 0.897 125 L CB 0.961 42.973 42.059 -0.079 0.000 1.207 125 L HN 0.160 nan 8.230 nan 0.000 0.425 126 R N 2.861 123.336 120.500 -0.042 0.000 2.418 126 R HA -0.345 3.995 4.340 -0.000 0.000 0.161 126 R C 0.724 177.072 176.300 0.080 0.000 0.790 126 R CA 3.745 59.902 56.100 0.095 0.000 0.202 126 R CB -0.772 29.738 30.300 0.348 0.000 0.596 126 R HN 1.816 nan 8.270 nan 0.000 0.227 127 V N -4.181 115.783 119.914 0.083 0.000 3.713 127 V HA -0.237 3.883 4.120 -0.000 0.000 0.529 127 V C -0.224 175.903 176.094 0.056 0.000 0.682 127 V CA 1.531 63.864 62.300 0.056 0.000 2.089 127 V CB -1.363 30.479 31.823 0.032 0.000 2.494 127 V HN 1.097 nan 8.190 nan 0.000 0.516 128 T N 0.062 114.639 114.554 0.039 0.000 2.938 128 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 128 T C 0.745 175.458 174.700 0.022 0.000 1.028 128 T CA 0.051 62.169 62.100 0.031 0.000 1.005 128 T CB 1.882 70.764 68.868 0.023 0.000 1.157 128 T HN 1.040 nan 8.240 nan 0.000 0.550 129 K N 0.507 120.918 120.400 0.018 0.000 2.009 129 K HA 0.000 4.320 4.320 -0.000 0.000 0.210 129 K C 2.297 178.903 176.600 0.011 0.000 1.049 129 K CA 1.710 58.005 56.287 0.014 0.000 0.929 129 K CB -0.783 31.724 32.500 0.011 0.000 0.714 129 K HN 0.788 nan 8.250 nan 0.000 0.440 130 G N 0.018 108.824 108.800 0.010 0.000 2.650 130 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.214 130 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.214 130 G C 1.401 176.306 174.900 0.009 0.000 1.136 130 G CA 0.666 45.771 45.100 0.008 0.000 0.789 130 G HN 0.324 nan 8.290 nan 0.000 0.536 131 A N 1.193 124.019 122.820 0.011 0.000 1.874 131 A HA 0.102 4.422 4.320 -0.000 0.000 0.214 131 A C 2.262 179.852 177.584 0.011 0.000 1.189 131 A CA 1.697 53.741 52.037 0.012 0.000 0.615 131 A CB -0.359 18.650 19.000 0.016 0.000 0.830 131 A HN 0.257 nan 8.150 nan 0.000 0.443 132 R N 0.601 121.108 120.500 0.012 0.000 2.211 132 R HA -0.110 4.230 4.340 -0.000 0.000 0.240 132 R C 1.906 178.210 176.300 0.007 0.000 1.144 132 R CA 1.679 57.785 56.100 0.010 0.000 0.992 132 R CB -0.897 29.409 30.300 0.010 0.000 0.869 132 R HN 0.436 nan 8.270 nan 0.000 0.462 133 A N 0.263 123.087 122.820 0.007 0.000 1.873 133 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 133 A C 2.426 180.013 177.584 0.005 0.000 1.193 133 A CA 2.142 54.182 52.037 0.005 0.000 0.629 133 A CB -1.319 17.684 19.000 0.005 0.000 0.826 133 A HN 0.500 nan 8.150 nan 0.000 0.447 134 A N 0.166 122.989 122.820 0.005 0.000 1.892 134 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 134 A C 1.740 179.326 177.584 0.004 0.000 1.188 134 A CA 1.787 53.826 52.037 0.004 0.000 0.631 134 A CB -0.634 18.369 19.000 0.004 0.000 0.822 134 A HN 0.569 nan 8.150 nan 0.000 0.447 135 I N -0.320 120.253 120.570 0.004 0.000 3.550 135 I HA -0.006 4.164 4.170 -0.000 0.000 0.295 135 I C 1.307 177.425 176.117 0.003 0.000 1.291 135 I CA 0.773 62.075 61.300 0.003 0.000 1.298 135 I CB -1.686 36.316 38.000 0.003 0.000 1.026 135 I HN 0.189 nan 8.210 nan 0.000 0.491 136 E N 2.057 122.259 120.200 0.003 0.000 2.472 136 E HA -0.001 4.349 4.350 -0.000 0.000 0.200 136 E C 1.698 178.299 176.600 0.002 0.000 1.046 136 E CA 0.547 56.949 56.400 0.003 0.000 0.871 136 E CB -0.027 29.674 29.700 0.003 0.000 0.806 136 E HN 0.503 nan 8.360 nan 0.000 0.533 137 A N -1.135 121.686 122.820 0.002 0.000 2.577 137 A HA 0.680 5.000 4.320 -0.000 0.000 0.280 137 A C 0.754 178.339 177.584 0.001 0.000 1.331 137 A CA 0.531 52.569 52.037 0.001 0.000 0.935 137 A CB -0.034 18.966 19.000 0.001 0.000 1.082 137 A HN 0.202 nan 8.150 nan 0.000 0.525 138 A N -1.192 121.628 122.820 0.001 0.000 2.686 138 A HA 0.872 5.192 4.320 -0.000 0.000 0.178 138 A C 0.461 178.045 177.584 -0.000 0.000 1.076 138 A CA 0.216 52.253 52.037 -0.000 0.000 1.681 138 A CB -0.106 18.894 19.000 -0.000 0.000 2.250 138 A HN 1.484 nan 8.150 nan 0.000 0.846 139 G N -2.758 106.041 108.800 -0.001 0.000 2.649 139 G HA2 0.553 4.513 3.960 -0.000 0.000 0.290 139 G HA3 0.553 4.513 3.960 -0.000 0.000 0.290 139 G C 0.185 175.084 174.900 -0.002 0.000 1.426 139 G CA 0.583 45.683 45.100 -0.001 0.000 0.794 139 G HN 1.400 nan 8.290 nan 0.000 0.483 140 G N -1.154 107.645 108.800 -0.002 0.000 2.710 140 G HA2 0.402 4.362 3.960 -0.000 0.000 0.215 140 G HA3 0.402 4.362 3.960 -0.000 0.000 0.215 140 G C 1.124 176.021 174.900 -0.006 0.000 1.345 140 G CA 1.440 46.539 45.100 -0.003 0.000 0.812 140 G HN 0.932 nan 8.290 nan 0.000 0.606 141 K N -0.363 120.033 120.400 -0.006 0.000 11.088 141 K HA -0.315 4.005 4.320 -0.000 0.000 0.518 141 K C 0.905 177.497 176.600 -0.012 0.000 0.411 141 K CA 1.495 57.777 56.287 -0.009 0.000 1.873 141 K CB -1.715 30.779 32.500 -0.010 0.000 0.794 141 K HN 1.128 nan 8.250 nan 0.000 1.246 142 I N 2.765 123.325 120.570 -0.016 0.000 3.516 142 I HA -0.253 3.917 4.170 -0.000 0.000 0.126 142 I C 0.293 176.393 176.117 -0.029 0.000 0.976 142 I CA 1.266 62.552 61.300 -0.024 0.000 2.749 142 I CB 0.115 38.103 38.000 -0.020 0.000 1.138 142 I HN 0.376 nan 8.210 nan 0.000 0.344 143 E N 8.164 128.342 120.200 -0.037 0.000 2.229 143 E HA 0.324 4.674 4.350 -0.000 0.000 0.283 143 E C -0.411 176.155 176.600 -0.056 0.000 1.030 143 E CA -0.654 55.723 56.400 -0.039 0.000 0.836 143 E CB 1.268 30.946 29.700 -0.036 0.000 1.068 143 E HN 0.475 nan 8.360 nan 0.000 0.401 144 E N 0.000 120.172 120.200 -0.046 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 144 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440