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 2j28_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 3.012 123.512 120.500 0.000 0.000 2.537 2 R HA 0.613 4.953 4.340 -0.001 0.000 0.280 2 R C -0.693 175.607 176.300 0.000 0.000 1.058 2 R CA -0.453 55.647 56.100 0.000 0.000 1.057 2 R CB 0.134 30.434 30.300 0.000 0.000 0.973 2 R HN 0.753 nan 8.270 nan 0.000 0.438 3 L N 2.840 124.063 121.223 0.000 0.000 2.375 3 L HA 0.300 4.640 4.340 -0.001 0.000 0.268 3 L C -0.233 176.638 176.870 0.000 0.000 1.058 3 L CA -0.335 54.505 54.840 0.000 0.000 0.803 3 L CB 1.075 43.135 42.059 0.000 0.000 1.212 3 L HN 0.985 nan 8.230 nan 0.000 0.451 4 N N 0.078 118.779 118.700 0.000 0.000 3.733 4 N HA -0.351 4.388 4.740 -0.001 0.000 0.228 4 N C 0.471 175.981 175.510 0.000 0.000 0.875 4 N CA 1.211 54.261 53.050 0.000 0.000 0.959 4 N CB -0.968 37.519 38.487 0.000 0.000 0.790 4 N HN 0.863 nan 8.380 nan 0.000 0.647 5 T N -1.606 112.949 114.554 0.000 0.000 4.700 5 T HA -0.237 4.113 4.350 -0.001 0.000 0.326 5 T C 0.905 175.605 174.700 0.000 0.000 0.923 5 T CA 1.315 63.415 62.100 0.000 0.000 2.025 5 T CB -0.631 68.237 68.868 0.000 0.000 2.058 5 T HN 0.388 nan 8.240 nan 0.000 0.896 6 L N -0.495 120.729 121.223 0.000 0.000 1.938 6 L HA 0.115 4.454 4.340 -0.001 0.000 0.212 6 L C 2.239 179.109 176.870 0.000 0.000 1.085 6 L CA 2.313 57.153 54.840 0.000 0.000 0.760 6 L CB -1.290 40.770 42.059 0.000 0.000 0.888 6 L HN 0.549 nan 8.230 nan 0.000 0.433 7 S N -3.201 112.499 115.700 0.000 0.000 2.693 7 S HA -0.025 4.445 4.470 -0.001 0.000 0.178 7 S C -2.012 172.588 174.600 0.000 0.000 0.664 7 S CA 0.308 58.508 58.200 0.000 0.000 1.238 7 S CB -1.010 62.190 63.200 0.000 0.000 0.833 7 S HN 0.447 nan 8.310 nan 0.000 0.431 8 P HA 0.800 nan 4.420 nan 0.000 0.535 8 P C -0.137 177.164 177.300 0.000 0.000 0.926 8 P CA 2.131 65.231 63.100 0.000 0.000 2.509 8 P CB -0.150 31.550 31.700 0.000 0.000 1.141 9 A N -1.160 121.660 122.820 0.000 0.000 3.554 9 A HA 0.273 4.593 4.320 -0.001 0.000 0.158 9 A C -0.712 176.872 177.584 0.000 0.000 1.302 9 A CA 0.561 52.598 52.037 0.000 0.000 1.209 9 A CB -0.518 18.482 19.000 0.000 0.000 0.874 9 A HN 0.366 nan 8.150 nan 0.000 0.414 10 E N -1.250 118.950 120.200 0.000 0.000 2.390 10 E HA 0.491 4.841 4.350 -0.001 0.000 0.280 10 E C -0.473 176.127 176.600 0.000 0.000 0.992 10 E CA -0.289 56.111 56.400 0.000 0.000 0.790 10 E CB 2.098 31.797 29.700 -0.000 0.000 1.248 10 E HN 0.814 nan 8.360 nan 0.000 0.447 11 G N 0.723 109.523 108.800 -0.000 0.000 2.400 11 G HA2 0.386 4.346 3.960 -0.001 0.000 0.301 11 G HA3 0.386 4.346 3.960 -0.001 0.000 0.301 11 G C -0.157 174.743 174.900 -0.000 0.000 1.154 11 G CA -0.381 44.719 45.100 -0.000 0.000 0.852 11 G HN 0.342 nan 8.290 nan 0.000 0.511 12 S N 0.950 116.650 115.700 -0.000 0.000 2.560 12 S HA 0.024 4.493 4.470 -0.001 0.000 0.276 12 S C 1.398 175.998 174.600 -0.000 0.000 1.350 12 S CA -0.488 57.712 58.200 -0.000 0.000 1.024 12 S CB 0.958 64.158 63.200 -0.000 0.000 0.864 12 S HN 0.607 nan 8.310 nan 0.000 0.536 13 K N 3.054 123.453 120.400 -0.000 0.000 1.968 13 K HA -0.188 4.131 4.320 -0.001 0.000 0.222 13 K C 2.114 178.714 176.600 -0.000 0.000 1.043 13 K CA 1.940 58.227 56.287 -0.000 0.000 0.991 13 K CB -1.192 31.308 32.500 -0.000 0.000 0.744 13 K HN 0.799 nan 8.250 nan 0.000 0.445 14 K N 1.162 121.561 120.400 -0.000 0.000 2.229 14 K HA -0.252 4.068 4.320 -0.001 0.000 0.213 14 K C 1.050 177.649 176.600 -0.000 0.000 1.038 14 K CA 1.898 58.185 56.287 -0.000 0.000 0.936 14 K CB -1.325 31.175 32.500 -0.000 0.000 0.771 14 K HN 0.254 nan 8.250 nan 0.000 0.480 15 A N 1.556 124.376 122.820 -0.000 0.000 2.009 15 A HA -0.105 4.215 4.320 -0.001 0.000 0.247 15 A C 1.290 178.874 177.584 -0.000 0.000 1.301 15 A CA 0.740 52.777 52.037 -0.000 0.000 0.920 15 A CB -1.797 17.203 19.000 -0.000 0.000 1.025 15 A HN 0.639 nan 8.150 nan 0.000 0.342 16 G N 0.375 109.175 108.800 -0.000 0.000 3.305 16 G HA2 0.018 3.978 3.960 -0.001 0.000 0.203 16 G HA3 0.018 3.978 3.960 -0.001 0.000 0.203 16 G C 0.968 175.867 174.900 -0.000 0.000 1.168 16 G CA 0.863 45.963 45.100 -0.000 0.000 1.411 16 G HN 0.904 nan 8.290 nan 0.000 0.524 17 K N 0.041 120.441 120.400 -0.000 0.000 2.541 17 K HA -0.299 4.020 4.320 -0.001 0.000 0.098 17 K C 0.984 177.583 176.600 -0.000 0.000 0.778 17 K CA 1.619 57.906 56.287 -0.000 0.000 0.801 17 K CB -0.186 32.314 32.500 -0.000 0.000 0.309 17 K HN 0.376 nan 8.250 nan 0.000 1.063 18 R N 0.857 121.357 120.500 -0.000 0.000 2.358 18 R HA 0.284 4.624 4.340 -0.001 0.000 0.309 18 R C -0.055 176.244 176.300 -0.000 0.000 1.026 18 R CA -0.232 55.868 56.100 -0.000 0.000 0.909 18 R CB 0.099 30.399 30.300 -0.000 0.000 1.153 18 R HN 0.417 nan 8.270 nan 0.000 0.515 19 L N 1.420 122.643 121.223 -0.000 0.000 3.076 19 L HA 0.572 4.912 4.340 -0.001 0.000 0.173 19 L C 1.630 178.499 176.870 -0.001 0.000 1.343 19 L CA 0.930 55.770 54.840 -0.001 0.000 0.894 19 L CB -1.832 40.227 42.059 -0.001 0.000 1.372 19 L HN 0.676 nan 8.230 nan 0.000 0.565 20 G N 0.759 109.559 108.800 -0.001 0.000 2.623 20 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.241 20 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.241 20 G C 1.456 176.355 174.900 -0.001 0.000 1.114 20 G CA 1.050 46.150 45.100 -0.001 0.000 0.682 20 G HN 0.347 nan 8.290 nan 0.000 0.524 21 R N 0.873 121.372 120.500 -0.001 0.000 2.100 21 R HA 0.119 4.458 4.340 -0.001 0.000 0.220 21 R C 2.840 179.140 176.300 -0.001 0.000 1.091 21 R CA 1.500 57.599 56.100 -0.001 0.000 0.986 21 R CB -1.267 29.033 30.300 -0.001 0.000 0.888 21 R HN 0.535 nan 8.270 nan 0.000 0.444 22 G N 2.494 111.294 108.800 -0.001 0.000 2.491 22 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 22 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 22 G C 1.187 176.086 174.900 -0.001 0.000 1.180 22 G CA 0.947 46.047 45.100 -0.001 0.000 0.774 22 G HN 0.088 nan 8.290 nan 0.000 0.562 23 I N -0.152 120.418 120.570 -0.001 0.000 5.682 23 I HA 0.462 4.632 4.170 -0.001 0.000 0.235 23 I C 1.822 177.938 176.117 -0.001 0.000 0.788 23 I CA 0.844 62.144 61.300 -0.001 0.000 2.300 23 I CB -1.536 36.464 38.000 -0.001 0.000 1.429 23 I HN 0.474 nan 8.210 nan 0.000 0.494 24 G N 0.466 109.265 108.800 -0.001 0.000 2.692 24 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.248 24 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.248 24 G C 0.359 175.257 174.900 -0.002 0.000 1.340 24 G CA 0.948 46.047 45.100 -0.002 0.000 0.896 24 G HN 0.972 nan 8.290 nan 0.000 0.570 25 S N -2.586 113.113 115.700 -0.002 0.000 4.114 25 S HA 0.090 4.560 4.470 -0.001 0.000 0.618 25 S C 2.827 177.425 174.600 -0.003 0.000 1.937 25 S CA 3.584 61.783 58.200 -0.003 0.000 4.228 25 S CB -1.253 61.945 63.200 -0.003 0.000 0.216 25 S HN 3.375 nan 8.310 nan 0.000 0.528 26 G N 0.225 109.023 108.800 -0.003 0.000 2.358 26 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.224 26 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.224 26 G C 0.861 175.759 174.900 -0.003 0.000 1.073 26 G CA 0.592 45.690 45.100 -0.003 0.000 0.635 26 G HN 2.213 nan 8.290 nan 0.000 0.509 27 L N -0.584 120.637 121.223 -0.004 0.000 2.149 27 L HA 0.221 4.561 4.340 -0.001 0.000 0.464 27 L C 0.489 177.355 176.870 -0.006 0.000 1.003 27 L CA 1.018 55.855 54.840 -0.005 0.000 1.247 27 L CB -0.488 41.568 42.059 -0.005 0.000 1.117 27 L HN 1.766 nan 8.230 nan 0.000 0.567 28 G N 4.314 113.110 108.800 -0.007 0.000 2.372 28 G HA2 0.443 4.403 3.960 -0.001 0.000 0.283 28 G HA3 0.443 4.403 3.960 -0.001 0.000 0.283 28 G C -0.322 174.572 174.900 -0.009 0.000 1.177 28 G CA -0.223 44.872 45.100 -0.008 0.000 0.842 28 G HN 0.942 nan 8.290 nan 0.000 0.503 29 K N 0.463 120.857 120.400 -0.009 0.000 2.336 29 K HA 0.278 4.598 4.320 -0.001 0.000 0.262 29 K C 1.102 177.694 176.600 -0.013 0.000 0.992 29 K CA -0.086 56.196 56.287 -0.009 0.000 0.927 29 K CB 0.426 32.922 32.500 -0.007 0.000 0.956 29 K HN 0.574 nan 8.250 nan 0.000 0.495 30 T N -0.096 114.449 114.554 -0.014 0.000 2.832 30 T HA 0.499 4.848 4.350 -0.001 0.000 0.296 30 T C 0.411 175.100 174.700 -0.019 0.000 0.968 30 T CA 0.113 62.201 62.100 -0.021 0.000 1.107 30 T CB 0.720 69.575 68.868 -0.021 0.000 0.916 30 T HN 0.775 nan 8.240 nan 0.000 0.517 31 G N 1.273 110.059 108.800 -0.024 0.000 2.441 31 G HA2 0.424 4.384 3.960 -0.001 0.000 0.233 31 G HA3 0.424 4.384 3.960 -0.001 0.000 0.233 31 G C 0.035 174.926 174.900 -0.016 0.000 1.703 31 G CA -0.179 44.910 45.100 -0.018 0.000 1.020 31 G HN 1.311 nan 8.290 nan 0.000 0.600 32 G N -0.040 108.746 108.800 -0.023 0.000 2.861 32 G HA2 0.446 4.405 3.960 -0.001 0.000 0.160 32 G HA3 0.446 4.405 3.960 -0.001 0.000 0.160 32 G C 0.388 175.278 174.900 -0.017 0.000 1.570 32 G CA -0.333 44.757 45.100 -0.017 0.000 0.925 32 G HN 0.520 nan 8.290 nan 0.000 0.754 33 R N 1.204 121.687 120.500 -0.028 0.000 2.566 33 R HA 0.220 4.560 4.340 -0.001 0.000 0.273 33 R C 1.822 178.116 176.300 -0.011 0.000 0.981 33 R CA 0.723 56.810 56.100 -0.021 0.000 1.091 33 R CB 0.413 30.687 30.300 -0.045 0.000 0.924 33 R HN 0.537 nan 8.270 nan 0.000 0.411 34 G N 3.534 112.359 108.800 0.042 0.000 3.051 34 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.266 34 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.266 34 G C 0.174 175.138 174.900 0.107 0.000 1.060 34 G CA 1.363 46.516 45.100 0.088 0.000 0.757 34 G HN 0.872 nan 8.290 nan 0.000 0.926 35 H N 0.619 119.689 119.070 0.001 0.000 2.690 35 H HA 0.785 5.341 4.556 -0.001 0.000 0.289 35 H C 0.215 175.544 175.328 0.001 0.000 1.089 35 H CA -0.292 55.756 56.048 0.001 0.000 1.299 35 H CB 1.530 31.293 29.762 0.001 0.000 1.405 35 H HN 0.284 nan 8.280 nan 0.000 0.463 36 K N 1.873 122.215 120.400 -0.096 0.000 1.932 36 K HA 0.582 4.902 4.320 -0.001 0.000 0.262 36 K C 1.147 177.720 176.600 -0.045 0.000 0.987 36 K CA 0.414 56.631 56.287 -0.117 0.000 1.217 36 K CB 0.146 32.601 32.500 -0.075 0.000 2.659 36 K HN 0.703 nan 8.250 nan 0.000 0.982 37 G N -0.361 108.421 108.800 -0.030 0.000 2.527 37 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.218 37 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.218 37 G C -0.254 174.638 174.900 -0.013 0.000 1.177 37 G CA 1.352 46.447 45.100 -0.010 0.000 0.695 37 G HN 0.899 nan 8.290 nan 0.000 0.517 38 Q N -1.368 118.419 119.800 -0.022 0.000 0.906 38 Q HA -0.087 4.252 4.340 -0.001 0.000 0.405 38 Q C 0.478 176.475 176.000 -0.005 0.000 1.047 38 Q CA 1.715 57.507 55.803 -0.019 0.000 0.418 38 Q CB -1.050 27.669 28.738 -0.032 0.000 5.308 38 Q HN 1.513 nan 8.270 nan 0.000 0.447 39 K N -2.335 118.063 120.400 -0.005 0.000 0.937 39 K HA -0.142 4.178 4.320 -0.001 0.000 0.807 39 K C 0.142 176.745 176.600 0.005 0.000 2.012 39 K CA 0.757 57.044 56.287 0.000 0.000 1.378 39 K CB -1.639 30.861 32.500 0.001 0.000 2.580 39 K HN 0.891 nan 8.250 nan 0.000 0.292 40 S N 0.179 115.882 115.700 0.005 0.000 2.731 40 S HA 0.019 4.489 4.470 -0.001 0.000 0.249 40 S C 1.092 175.697 174.600 0.008 0.000 1.390 40 S CA 0.401 58.605 58.200 0.007 0.000 0.964 40 S CB 0.309 63.512 63.200 0.006 0.000 0.965 40 S HN 0.383 nan 8.310 nan 0.000 0.579 41 R N 0.595 121.100 120.500 0.008 0.000 2.359 41 R HA 0.152 4.491 4.340 -0.001 0.000 0.231 41 R C 1.189 177.493 176.300 0.006 0.000 0.913 41 R CA 0.400 56.505 56.100 0.009 0.000 1.075 41 R CB -0.153 30.152 30.300 0.008 0.000 1.087 41 R HN 0.542 nan 8.270 nan 0.000 0.515 42 S N -0.924 114.780 115.700 0.005 0.000 2.649 42 S HA 0.116 4.586 4.470 -0.001 0.000 0.246 42 S C 1.116 175.719 174.600 0.005 0.000 1.057 42 S CA 0.576 58.778 58.200 0.004 0.000 1.051 42 S CB 0.488 63.690 63.200 0.003 0.000 1.018 42 S HN 0.426 nan 8.310 nan 0.000 0.569 43 G N 1.462 110.265 108.800 0.006 0.000 2.283 43 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.280 43 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.280 43 G C 0.525 175.429 174.900 0.006 0.000 1.029 43 G CA 0.141 45.244 45.100 0.006 0.000 0.840 43 G HN 1.196 nan 8.290 nan 0.000 0.505 44 G N -1.140 107.663 108.800 0.006 0.000 2.138 44 G HA2 0.506 4.466 3.960 -0.001 0.000 0.256 44 G HA3 0.506 4.466 3.960 -0.001 0.000 0.256 44 G C 1.132 176.038 174.900 0.010 0.000 1.141 44 G CA 1.298 46.403 45.100 0.008 0.000 0.967 44 G HN 1.667 nan 8.290 nan 0.000 0.435 45 G N 0.705 109.513 108.800 0.012 0.000 4.366 45 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.194 45 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.194 45 G C 1.350 176.259 174.900 0.014 0.000 1.275 45 G CA 0.672 45.780 45.100 0.013 0.000 0.847 45 G HN 1.036 nan 8.290 nan 0.000 0.299 46 V N 2.307 122.228 119.914 0.011 0.000 2.527 46 V HA -0.059 4.061 4.120 -0.001 0.000 0.255 46 V C 1.556 177.659 176.094 0.015 0.000 1.081 46 V CA 2.015 64.322 62.300 0.011 0.000 1.092 46 V CB -0.711 31.118 31.823 0.009 0.000 0.673 46 V HN 0.482 nan 8.190 nan 0.000 0.470 47 R N 1.228 121.739 120.500 0.017 0.000 2.205 47 R HA 0.459 4.799 4.340 -0.001 0.000 0.342 47 R C -0.154 176.166 176.300 0.032 0.000 1.058 47 R CA -0.257 55.857 56.100 0.023 0.000 0.904 47 R CB 0.685 30.997 30.300 0.019 0.000 1.089 47 R HN 0.380 nan 8.270 nan 0.000 0.471 48 R N 1.617 122.140 120.500 0.039 0.000 3.121 48 R HA 0.634 4.974 4.340 -0.001 0.000 0.242 48 R C 0.139 176.480 176.300 0.069 0.000 1.402 48 R CA 0.540 56.669 56.100 0.048 0.000 1.042 48 R CB 1.557 31.876 30.300 0.031 0.000 1.410 48 R HN 0.695 nan 8.270 nan 0.000 0.494 49 G N -0.163 108.676 108.800 0.065 0.000 2.475 49 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.198 49 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.198 49 G C -0.839 174.093 174.900 0.052 0.000 2.226 49 G CA -0.388 44.753 45.100 0.070 0.000 1.626 49 G HN 0.330 nan 8.290 nan 0.000 0.534 50 F N 4.402 124.352 119.950 0.000 0.000 2.541 50 F HA 0.289 4.815 4.527 -0.000 0.000 0.378 50 F C 2.224 178.025 175.800 0.001 0.000 1.068 50 F CA 0.361 58.361 58.000 0.000 0.000 1.199 50 F CB 1.142 40.140 39.000 -0.003 0.000 1.091 50 F HN 0.571 nan 8.300 nan 0.000 0.555 51 E N 3.292 123.426 120.200 -0.109 0.000 2.257 51 E HA -0.288 4.061 4.350 -0.001 0.000 0.229 51 E C 1.164 177.787 176.600 0.039 0.000 1.089 51 E CA 1.803 58.180 56.400 -0.039 0.000 0.947 51 E CB -0.779 28.882 29.700 -0.065 0.000 0.808 51 E HN 0.916 nan 8.360 nan 0.000 0.471 52 G N -0.609 108.250 108.800 0.098 0.000 2.398 52 G HA2 0.293 4.252 3.960 -0.001 0.000 0.221 52 G HA3 0.293 4.252 3.960 -0.001 0.000 0.221 52 G C 0.046 174.998 174.900 0.087 0.000 1.112 52 G CA 0.168 45.321 45.100 0.087 0.000 0.823 52 G HN 0.872 nan 8.290 nan 0.000 0.487 53 G N -0.030 108.850 108.800 0.133 0.000 2.167 53 G HA2 0.647 4.607 3.960 -0.001 0.000 0.300 53 G HA3 0.647 4.607 3.960 -0.001 0.000 0.300 53 G C 0.031 175.010 174.900 0.132 0.000 1.842 53 G CA 0.656 45.819 45.100 0.106 0.000 1.035 53 G HN 0.730 nan 8.290 nan 0.000 0.489 54 Q N -0.011 119.827 119.800 0.062 0.000 1.341 54 Q HA -0.289 4.051 4.340 -0.001 0.000 0.428 54 Q C 1.529 177.549 176.000 0.033 0.000 0.983 54 Q CA 2.106 57.915 55.803 0.011 0.000 0.569 54 Q CB -0.404 28.319 28.738 -0.025 0.000 4.882 54 Q HN 0.885 nan 8.270 nan 0.000 0.593 55 M N -2.560 117.034 119.600 -0.009 0.000 2.069 55 M HA 0.178 4.658 4.480 -0.001 0.000 0.208 55 M C -1.396 174.908 176.300 0.006 0.000 1.459 55 M CA 0.422 55.731 55.300 0.016 0.000 0.992 55 M CB 0.415 32.965 32.600 -0.083 0.000 1.566 55 M HN 0.397 nan 8.290 nan 0.000 0.571 56 P HA 0.095 nan 4.420 nan 0.000 0.251 56 P C 0.130 177.337 177.300 -0.155 0.000 1.223 56 P CA 0.348 63.400 63.100 -0.080 0.000 0.796 56 P CB 0.138 31.785 31.700 -0.089 0.000 1.068 57 L N 1.399 122.527 121.223 -0.158 0.000 2.583 57 L HA -0.022 4.318 4.340 -0.001 0.000 0.280 57 L C -0.050 176.676 176.870 -0.240 0.000 1.261 57 L CA 0.856 55.511 54.840 -0.308 0.000 1.164 57 L CB -2.372 39.605 42.059 -0.137 0.000 1.402 57 L HN 0.347 nan 8.230 nan 0.000 0.443 58 Y N 1.103 121.402 120.300 -0.002 0.000 3.689 58 Y HA -0.288 4.262 4.550 -0.000 0.000 0.221 58 Y C 1.367 177.255 175.900 -0.020 0.000 1.247 58 Y CA 0.102 58.194 58.100 -0.014 0.000 1.671 58 Y CB -0.931 37.523 38.460 -0.010 0.000 1.521 58 Y HN 0.557 nan 8.280 nan 0.000 0.632 59 R N -1.098 119.432 120.500 0.050 0.000 2.541 59 R HA 0.352 4.692 4.340 -0.001 0.000 0.332 59 R C 1.215 177.510 176.300 -0.008 0.000 0.951 59 R CA 0.171 56.290 56.100 0.032 0.000 1.136 59 R CB 0.830 31.163 30.300 0.055 0.000 1.449 59 R HN 0.458 nan 8.270 nan 0.000 0.531 60 R N -1.292 119.193 120.500 -0.024 0.000 2.834 60 R HA 0.219 4.558 4.340 -0.001 0.000 0.129 60 R C 1.617 177.890 176.300 -0.045 0.000 0.870 60 R CA 0.010 56.083 56.100 -0.044 0.000 1.989 60 R CB -0.205 30.077 30.300 -0.031 0.000 1.647 60 R HN -0.000 nan 8.270 nan 0.000 0.512 61 L N 1.856 123.057 121.223 -0.037 0.000 2.083 61 L HA 0.149 4.489 4.340 -0.001 0.000 0.209 61 L C -1.456 175.420 176.870 0.009 0.000 1.083 61 L CA 0.954 55.779 54.840 -0.024 0.000 0.752 61 L CB -0.616 41.413 42.059 -0.050 0.000 0.899 61 L HN 0.023 nan 8.230 nan 0.000 0.433 62 P HA 0.089 nan 4.420 nan 0.000 0.272 62 P C -0.937 176.341 177.300 -0.037 0.000 1.254 62 P CA -0.022 63.105 63.100 0.046 0.000 0.795 62 P CB 0.430 32.182 31.700 0.086 0.000 1.022 63 K N -0.477 119.906 120.400 -0.028 0.000 2.258 63 K HA 0.502 4.821 4.320 -0.001 0.000 0.236 63 K C -0.313 176.264 176.600 -0.039 0.000 1.008 63 K CA -0.568 55.699 56.287 -0.033 0.000 0.869 63 K CB 0.210 32.731 32.500 0.035 0.000 1.171 63 K HN 0.105 nan 8.250 nan 0.000 0.447 64 F N -0.707 119.267 119.950 0.039 0.000 2.050 64 F HA 0.447 4.974 4.527 -0.000 0.000 0.251 64 F C 1.474 177.305 175.800 0.051 0.000 1.053 64 F CA 1.183 59.210 58.000 0.045 0.000 1.191 64 F CB 0.332 39.360 39.000 0.048 0.000 1.806 64 F HN 0.654 nan 8.300 nan 0.000 0.529 65 G N -1.193 107.848 108.800 0.401 0.000 3.454 65 G HA2 0.323 4.282 3.960 -0.001 0.000 0.162 65 G HA3 0.323 4.282 3.960 -0.001 0.000 0.162 65 G C -1.703 173.351 174.900 0.258 0.000 1.223 65 G CA -0.211 45.035 45.100 0.242 0.000 1.394 65 G HN 0.527 nan 8.290 nan 0.000 0.709 66 F N 2.078 122.047 119.950 0.031 0.000 2.639 66 F HA 0.463 4.990 4.527 -0.001 0.000 0.326 66 F C 0.375 176.164 175.800 -0.019 0.000 1.150 66 F CA -0.389 57.599 58.000 -0.019 0.000 1.057 66 F CB 1.474 40.463 39.000 -0.018 0.000 1.300 66 F HN 0.736 nan 8.300 nan 0.000 0.486 67 T N 2.169 116.599 114.554 -0.207 0.000 2.854 67 T HA 0.142 4.492 4.350 -0.001 0.000 0.336 67 T C 0.544 174.784 174.700 -0.768 0.000 1.095 67 T CA -0.387 61.461 62.100 -0.421 0.000 1.118 67 T CB 0.590 69.296 68.868 -0.270 0.000 1.025 67 T HN 0.610 nan 8.240 nan 0.000 0.549 68 S N 1.778 117.229 115.700 -0.414 0.000 2.580 68 S HA 0.170 4.640 4.470 -0.001 0.000 0.261 68 S C 0.876 175.228 174.600 -0.414 0.000 1.366 68 S CA -0.796 57.199 58.200 -0.343 0.000 0.996 68 S CB 0.029 63.119 63.200 -0.183 0.000 0.902 68 S HN 0.803 nan 8.310 nan 0.000 0.566 69 R N 1.159 121.498 120.500 -0.267 0.000 2.459 69 R HA 0.340 4.679 4.340 -0.001 0.000 0.281 69 R C 0.458 176.695 176.300 -0.106 0.000 1.050 69 R CA -0.928 55.064 56.100 -0.180 0.000 1.055 69 R CB 0.433 30.674 30.300 -0.098 0.000 1.045 69 R HN 0.448 nan 8.270 nan 0.000 0.495 70 K N 1.473 121.835 120.400 -0.063 0.000 2.009 70 K HA -0.105 4.215 4.320 -0.001 0.000 0.210 70 K C 1.046 177.631 176.600 -0.025 0.000 1.049 70 K CA 1.592 57.859 56.287 -0.034 0.000 0.929 70 K CB -0.643 31.853 32.500 -0.007 0.000 0.714 70 K HN 0.761 nan 8.250 nan 0.000 0.440 71 A N 1.540 124.350 122.820 -0.016 0.000 2.531 71 A HA 0.305 4.625 4.320 -0.001 0.000 0.236 71 A C 1.187 178.760 177.584 -0.018 0.000 1.062 71 A CA 0.593 52.627 52.037 -0.006 0.000 0.760 71 A CB 0.126 19.121 19.000 -0.008 0.000 0.995 71 A HN 0.371 nan 8.150 nan 0.000 0.501 72 A N 2.415 125.232 122.820 -0.004 0.000 3.164 72 A HA 0.415 4.734 4.320 -0.001 0.000 0.156 72 A C 0.438 178.013 177.584 -0.014 0.000 1.114 72 A CA 1.384 53.416 52.037 -0.009 0.000 0.992 72 A CB -0.718 18.285 19.000 0.005 0.000 0.925 72 A HN 1.109 nan 8.150 nan 0.000 0.541 73 I N -1.932 118.637 120.570 -0.002 0.000 2.689 73 I HA 0.396 4.566 4.170 -0.001 0.000 0.299 73 I C 0.212 176.337 176.117 0.012 0.000 1.059 73 I CA -0.420 60.876 61.300 -0.006 0.000 1.055 73 I CB 1.661 39.658 38.000 -0.004 0.000 1.243 73 I HN 0.452 nan 8.210 nan 0.000 0.425 74 T N 1.686 116.241 114.554 0.002 0.000 2.829 74 T HA 0.488 4.838 4.350 -0.001 0.000 0.293 74 T C 0.515 175.249 174.700 0.055 0.000 0.970 74 T CA -0.612 61.507 62.100 0.031 0.000 1.168 74 T CB 0.172 69.033 68.868 -0.012 0.000 0.911 74 T HN 0.946 nan 8.240 nan 0.000 0.535 75 A N 3.148 126.022 122.820 0.089 0.000 2.583 75 A HA 0.194 4.514 4.320 -0.001 0.000 0.249 75 A C 0.682 178.299 177.584 0.054 0.000 1.035 75 A CA -0.187 51.889 52.037 0.064 0.000 0.777 75 A CB -0.460 18.581 19.000 0.069 0.000 0.942 75 A HN 0.972 nan 8.150 nan 0.000 0.516 76 E N 1.176 121.396 120.200 0.033 0.000 2.392 76 E HA 0.425 4.775 4.350 -0.001 0.000 0.256 76 E C -0.220 176.397 176.600 0.028 0.000 1.145 76 E CA 0.210 56.626 56.400 0.027 0.000 0.929 76 E CB 0.332 30.042 29.700 0.016 0.000 0.998 76 E HN 0.888 nan 8.360 nan 0.000 0.442 77 I N -0.533 120.052 120.570 0.025 0.000 2.489 77 I HA 0.191 4.361 4.170 -0.001 0.000 0.316 77 I C -0.455 175.672 176.117 0.017 0.000 1.579 77 I CA -0.460 60.853 61.300 0.022 0.000 0.754 77 I CB -0.820 37.197 38.000 0.028 0.000 1.935 77 I HN 0.364 nan 8.210 nan 0.000 0.620 78 R N 1.502 122.011 120.500 0.014 0.000 2.640 78 R HA -0.049 4.291 4.340 -0.001 0.000 0.255 78 R C 1.005 177.311 176.300 0.009 0.000 0.882 78 R CA 0.674 56.780 56.100 0.011 0.000 1.082 78 R CB 0.588 30.893 30.300 0.008 0.000 0.883 78 R HN 0.598 nan 8.270 nan 0.000 0.421 79 L N 2.170 123.398 121.223 0.008 0.000 2.201 79 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 79 L C 2.563 179.436 176.870 0.005 0.000 1.105 79 L CA 1.155 55.999 54.840 0.007 0.000 0.775 79 L CB -0.365 41.698 42.059 0.007 0.000 0.913 79 L HN 0.696 nan 8.230 nan 0.000 0.440 80 S N 0.264 115.966 115.700 0.004 0.000 2.345 80 S HA -0.213 4.257 4.470 -0.001 0.000 0.220 80 S C 1.507 176.109 174.600 0.002 0.000 1.031 80 S CA 1.656 59.857 58.200 0.003 0.000 0.996 80 S CB -0.169 63.033 63.200 0.003 0.000 0.882 80 S HN 0.399 nan 8.310 nan 0.000 0.445 81 D N 1.474 121.875 120.400 0.003 0.000 2.292 81 D HA -0.116 4.524 4.640 -0.001 0.000 0.205 81 D C 1.671 177.972 176.300 0.002 0.000 0.994 81 D CA 0.799 54.801 54.000 0.003 0.000 0.897 81 D CB -0.429 40.373 40.800 0.004 0.000 0.907 81 D HN 0.405 nan 8.370 nan 0.000 0.467 82 L N 0.276 121.500 121.223 0.002 0.000 1.908 82 L HA -0.181 4.159 4.340 -0.001 0.000 0.227 82 L C 1.678 178.548 176.870 -0.001 0.000 1.087 82 L CA 1.452 56.293 54.840 0.001 0.000 0.797 82 L CB -0.645 41.415 42.059 0.001 0.000 0.893 82 L HN -0.002 nan 8.230 nan 0.000 0.432 83 A N -0.426 122.394 122.820 -0.001 0.000 3.019 83 A HA 0.043 4.363 4.320 -0.001 0.000 0.262 83 A C 1.469 179.052 177.584 -0.001 0.000 1.509 83 A CA 0.114 52.150 52.037 -0.001 0.000 1.159 83 A CB -0.438 18.561 19.000 -0.001 0.000 1.042 83 A HN 0.448 nan 8.150 nan 0.000 0.641 84 K N -0.647 119.753 120.400 -0.001 0.000 2.511 84 K HA 0.093 4.413 4.320 -0.001 0.000 0.206 84 K C 1.101 177.701 176.600 -0.001 0.000 1.333 84 K CA 1.105 57.392 56.287 -0.000 0.000 0.957 84 K CB 0.161 32.661 32.500 0.000 0.000 1.172 84 K HN 0.254 nan 8.250 nan 0.000 0.547 85 V N 0.979 120.892 119.914 -0.001 0.000 2.446 85 V HA 0.050 4.170 4.120 -0.001 0.000 0.244 85 V C -0.365 175.728 176.094 -0.002 0.000 1.039 85 V CA 1.571 63.870 62.300 -0.001 0.000 1.045 85 V CB 0.199 32.022 31.823 -0.001 0.000 0.681 85 V HN 0.464 nan 8.190 nan 0.000 0.459 86 E N -1.222 118.976 120.200 -0.003 0.000 2.451 86 E HA 0.464 4.814 4.350 -0.001 0.000 0.295 86 E C -0.364 176.234 176.600 -0.003 0.000 0.966 86 E CA 0.192 56.590 56.400 -0.003 0.000 0.808 86 E CB 1.140 30.837 29.700 -0.004 0.000 1.242 86 E HN 0.314 nan 8.360 nan 0.000 0.412 87 G N 2.027 110.825 108.800 -0.003 0.000 2.356 87 G HA2 0.542 4.501 3.960 -0.001 0.000 0.273 87 G HA3 0.542 4.501 3.960 -0.001 0.000 0.273 87 G C 0.405 175.303 174.900 -0.004 0.000 1.213 87 G CA 0.589 45.687 45.100 -0.003 0.000 0.955 87 G HN 0.895 nan 8.290 nan 0.000 0.454 88 G N -0.152 108.646 108.800 -0.005 0.000 2.347 88 G HA2 0.298 4.257 3.960 -0.001 0.000 0.224 88 G HA3 0.298 4.257 3.960 -0.001 0.000 0.224 88 G C -0.867 174.029 174.900 -0.007 0.000 1.318 88 G CA 0.053 45.149 45.100 -0.006 0.000 1.016 88 G HN 1.473 nan 8.290 nan 0.000 0.469 89 V N 1.432 121.341 119.914 -0.008 0.000 2.320 89 V HA 0.590 4.710 4.120 -0.001 0.000 0.265 89 V C 0.633 176.720 176.094 -0.012 0.000 1.048 89 V CA -0.152 62.142 62.300 -0.010 0.000 0.865 89 V CB 0.690 32.506 31.823 -0.012 0.000 1.043 89 V HN 1.384 nan 8.190 nan 0.000 0.474 90 V N 8.542 128.450 119.914 -0.011 0.000 1.956 90 V HA 0.154 4.273 4.120 -0.001 0.000 0.248 90 V C 0.792 176.875 176.094 -0.017 0.000 1.615 90 V CA -0.028 62.265 62.300 -0.012 0.000 1.558 90 V CB -0.358 31.461 31.823 -0.008 0.000 1.529 90 V HN 1.029 nan 8.190 nan 0.000 0.505 91 D N 4.521 124.909 120.400 -0.020 0.000 2.671 91 D HA -0.060 4.579 4.640 -0.001 0.000 0.228 91 D C 1.443 177.725 176.300 -0.029 0.000 1.102 91 D CA -0.557 53.425 54.000 -0.029 0.000 1.044 91 D CB 0.715 41.498 40.800 -0.029 0.000 1.113 91 D HN 0.296 nan 8.370 nan 0.000 0.480 92 L N 1.067 122.275 121.223 -0.026 0.000 2.612 92 L HA -0.306 4.034 4.340 -0.001 0.000 0.217 92 L C 1.057 177.914 176.870 -0.021 0.000 1.117 92 L CA 1.508 56.335 54.840 -0.021 0.000 0.802 92 L CB -1.012 41.036 42.059 -0.018 0.000 0.887 92 L HN 0.405 nan 8.230 nan 0.000 0.445 93 N N -2.213 116.470 118.700 -0.028 0.000 2.460 93 N HA -0.017 4.723 4.740 -0.001 0.000 0.193 93 N C 1.701 177.200 175.510 -0.019 0.000 1.080 93 N CA 1.164 54.200 53.050 -0.024 0.000 0.869 93 N CB -0.314 38.153 38.487 -0.034 0.000 1.201 93 N HN 0.433 nan 8.380 nan 0.000 0.457 94 T N 0.627 115.169 114.554 -0.021 0.000 2.569 94 T HA -0.058 4.292 4.350 -0.001 0.000 0.263 94 T C 1.803 176.495 174.700 -0.012 0.000 1.074 94 T CA 1.081 63.171 62.100 -0.017 0.000 1.176 94 T CB -0.628 68.229 68.868 -0.017 0.000 0.863 94 T HN 0.083 nan 8.240 nan 0.000 0.410 95 L N -0.464 120.752 121.223 -0.012 0.000 2.664 95 L HA 0.387 4.726 4.340 -0.001 0.000 0.233 95 L C 0.509 177.374 176.870 -0.007 0.000 1.113 95 L CA -0.411 54.424 54.840 -0.009 0.000 0.896 95 L CB 0.054 42.108 42.059 -0.008 0.000 1.163 95 L HN 0.033 nan 8.230 nan 0.000 0.497 96 K N 0.616 121.011 120.400 -0.008 0.000 2.326 96 K HA 0.280 4.599 4.320 -0.001 0.000 0.275 96 K C 0.728 177.326 176.600 -0.004 0.000 1.018 96 K CA 0.474 56.757 56.287 -0.006 0.000 0.962 96 K CB 1.288 33.785 32.500 -0.006 0.000 0.953 96 K HN 0.023 nan 8.250 nan 0.000 0.475 97 A N 2.229 125.047 122.820 -0.003 0.000 2.138 97 A HA 0.517 4.837 4.320 -0.001 0.000 0.203 97 A C 1.028 178.612 177.584 -0.000 0.000 1.286 97 A CA 0.804 52.840 52.037 -0.002 0.000 0.929 97 A CB -0.412 18.587 19.000 -0.002 0.000 0.975 97 A HN 0.820 nan 8.150 nan 0.000 0.480 98 A N 0.569 123.389 122.820 -0.000 0.000 5.395 98 A HA -0.414 3.905 4.320 -0.001 0.000 0.324 98 A C 1.099 178.684 177.584 0.001 0.000 1.813 98 A CA 2.332 54.370 52.037 0.001 0.000 0.714 98 A CB -1.689 17.313 19.000 0.003 0.000 1.374 98 A HN 0.654 nan 8.150 nan 0.000 0.390 99 N N -1.410 117.291 118.700 0.002 0.000 2.513 99 N HA 0.483 5.223 4.740 -0.001 0.000 0.196 99 N C 0.248 175.759 175.510 0.001 0.000 1.041 99 N CA 1.199 54.250 53.050 0.001 0.000 0.916 99 N CB 0.456 38.944 38.487 0.002 0.000 1.172 99 N HN 0.555 nan 8.380 nan 0.000 0.444 100 I N 1.408 121.979 120.570 0.002 0.000 2.714 100 I HA 0.267 4.436 4.170 -0.001 0.000 0.274 100 I C -1.245 174.874 176.117 0.004 0.000 1.261 100 I CA 0.019 61.320 61.300 0.002 0.000 1.008 100 I CB 1.501 39.502 38.000 0.002 0.000 1.289 100 I HN 0.065 nan 8.210 nan 0.000 0.529 101 I N 3.221 123.793 120.570 0.004 0.000 2.831 101 I HA 0.263 4.432 4.170 -0.001 0.000 0.326 101 I C 1.108 177.226 176.117 0.002 0.000 1.449 101 I CA 0.269 61.572 61.300 0.005 0.000 0.809 101 I CB 0.945 38.948 38.000 0.005 0.000 2.112 101 I HN 0.539 nan 8.210 nan 0.000 0.584 102 G N 0.936 109.737 108.800 0.001 0.000 3.324 102 G HA2 0.238 4.197 3.960 -0.001 0.000 0.251 102 G HA3 0.238 4.197 3.960 -0.001 0.000 0.251 102 G C 1.171 176.071 174.900 0.000 0.000 1.072 102 G CA -0.010 45.090 45.100 -0.000 0.000 0.787 102 G HN 0.333 nan 8.290 nan 0.000 0.537 103 I N -0.816 119.755 120.570 0.002 0.000 2.286 103 I HA 0.159 4.329 4.170 -0.001 0.000 0.191 103 I C 1.368 177.487 176.117 0.003 0.000 1.044 103 I CA 0.638 61.940 61.300 0.003 0.000 1.359 103 I CB -0.541 37.463 38.000 0.006 0.000 1.159 103 I HN 0.017 nan 8.210 nan 0.000 0.406 104 Q N -0.435 119.368 119.800 0.007 0.000 3.158 104 Q HA 0.524 4.864 4.340 -0.001 0.000 0.235 104 Q C -0.248 175.755 176.000 0.004 0.000 1.110 104 Q CA -0.543 55.263 55.803 0.006 0.000 0.546 104 Q CB 0.853 29.597 28.738 0.009 0.000 4.477 104 Q HN 0.339 nan 8.270 nan 0.000 0.307 105 I N 2.061 122.635 120.570 0.007 0.000 3.207 105 I HA 0.277 4.447 4.170 -0.001 0.000 0.343 105 I C -0.564 175.565 176.117 0.019 0.000 1.378 105 I CA -0.127 61.172 61.300 -0.001 0.000 1.004 105 I CB -1.057 36.938 38.000 -0.009 0.000 1.836 105 I HN 0.467 nan 8.210 nan 0.000 0.513 106 E N 0.568 120.791 120.200 0.039 0.000 2.816 106 E HA 0.278 4.628 4.350 -0.001 0.000 0.260 106 E C 0.259 176.929 176.600 0.116 0.000 1.414 106 E CA -0.302 56.154 56.400 0.095 0.000 1.074 106 E CB 0.504 30.254 29.700 0.084 0.000 1.123 106 E HN 0.053 nan 8.360 nan 0.000 0.664 107 F N -0.783 119.165 119.950 -0.002 0.000 2.033 107 F HA 0.373 4.900 4.527 -0.000 0.000 0.215 107 F C 1.153 176.951 175.800 -0.002 0.000 0.855 107 F CA 1.042 59.041 58.000 -0.001 0.000 1.163 107 F CB -0.070 38.930 39.000 -0.001 0.000 2.041 107 F HN 0.467 nan 8.300 nan 0.000 0.590 108 A N -1.155 121.783 122.820 0.195 0.000 2.064 108 A HA 0.427 4.747 4.320 -0.001 0.000 0.124 108 A C -0.006 177.647 177.584 0.115 0.000 1.521 108 A CA 0.241 52.330 52.037 0.087 0.000 2.622 108 A CB -0.410 18.582 19.000 -0.014 0.000 2.716 108 A HN 0.547 nan 8.150 nan 0.000 1.217 109 K N -2.798 117.657 120.400 0.092 0.000 1.335 109 K HA -0.123 4.197 4.320 -0.001 0.000 0.798 109 K C 0.404 177.033 176.600 0.048 0.000 2.063 109 K CA 1.846 58.188 56.287 0.090 0.000 1.278 109 K CB -1.294 31.282 32.500 0.127 0.000 2.393 109 K HN 1.714 nan 8.250 nan 0.000 0.323 110 V N -2.592 117.348 119.914 0.043 0.000 3.071 110 V HA 0.323 4.443 4.120 -0.001 0.000 0.244 110 V C 1.087 177.195 176.094 0.024 0.000 1.644 110 V CA 0.467 62.783 62.300 0.027 0.000 1.090 110 V CB -1.087 30.748 31.823 0.020 0.000 0.981 110 V HN 1.207 nan 8.190 nan 0.000 0.422 111 I N -0.662 119.924 120.570 0.027 0.000 5.504 111 I HA -0.313 3.857 4.170 -0.001 0.000 0.128 111 I C -0.597 175.529 176.117 0.015 0.000 1.242 111 I CA 0.933 62.245 61.300 0.021 0.000 2.596 111 I CB -0.853 37.158 38.000 0.018 0.000 2.176 111 I HN 0.253 nan 8.210 nan 0.000 0.313 112 L N 1.757 122.986 121.223 0.012 0.000 2.313 112 L HA 0.707 5.046 4.340 -0.001 0.000 0.283 112 L C 0.769 177.644 176.870 0.008 0.000 1.013 112 L CA 0.332 55.178 54.840 0.009 0.000 0.816 112 L CB 1.435 43.499 42.059 0.007 0.000 1.236 112 L HN 0.815 nan 8.230 nan 0.000 0.419 113 A N 2.595 125.420 122.820 0.007 0.000 2.213 113 A HA 0.922 5.241 4.320 -0.001 0.000 0.220 113 A C 0.556 178.143 177.584 0.005 0.000 2.232 113 A CA 0.483 52.524 52.037 0.006 0.000 1.017 113 A CB 0.235 19.239 19.000 0.007 0.000 1.372 113 A HN 0.753 nan 8.150 nan 0.000 0.614 114 G N -2.290 106.513 108.800 0.005 0.000 2.316 114 G HA2 0.519 4.479 3.960 -0.001 0.000 0.296 114 G HA3 0.519 4.479 3.960 -0.001 0.000 0.296 114 G C -0.283 174.619 174.900 0.003 0.000 1.399 114 G CA 0.827 45.929 45.100 0.004 0.000 0.833 114 G HN 1.000 nan 8.290 nan 0.000 0.565 115 E N -2.062 118.139 120.200 0.003 0.000 2.973 115 E HA 0.040 4.390 4.350 -0.001 0.000 0.318 115 E C 0.610 177.212 176.600 0.002 0.000 1.406 115 E CA 3.250 59.652 56.400 0.002 0.000 1.522 115 E CB -1.142 28.559 29.700 0.002 0.000 1.856 115 E HN 2.605 nan 8.360 nan 0.000 0.541 116 V N -2.964 116.951 119.914 0.002 0.000 3.511 116 V HA -0.024 4.096 4.120 -0.001 0.000 0.502 116 V C -0.484 175.611 176.094 0.001 0.000 0.682 116 V CA 1.447 63.748 62.300 0.002 0.000 2.051 116 V CB -1.427 30.397 31.823 0.002 0.000 2.482 116 V HN 0.957 nan 8.190 nan 0.000 0.508 117 T N 5.795 120.349 114.554 0.001 0.000 2.833 117 T HA 0.644 4.994 4.350 -0.001 0.000 0.297 117 T C 0.539 175.239 174.700 0.000 0.000 1.015 117 T CA 0.478 62.578 62.100 0.001 0.000 0.963 117 T CB 1.510 70.379 68.868 0.000 0.000 0.955 117 T HN 1.364 nan 8.240 nan 0.000 0.449 118 T N 3.750 118.304 114.554 0.000 0.000 2.967 118 T HA 0.197 4.546 4.350 -0.001 0.000 0.238 118 T C -1.495 173.205 174.700 -0.001 0.000 1.024 118 T CA 0.354 62.454 62.100 -0.000 0.000 1.234 118 T CB -0.921 67.948 68.868 0.000 0.000 0.931 118 T HN 0.452 nan 8.240 nan 0.000 0.417 119 P HA -0.097 nan 4.420 nan 0.000 0.015 119 P C -0.367 176.931 177.300 -0.002 0.000 0.806 119 P CA 0.455 63.554 63.100 -0.001 0.000 1.034 119 P CB -1.126 30.573 31.700 -0.001 0.000 1.907 120 V N -0.843 119.070 119.914 -0.002 0.000 2.443 120 V HA 0.011 4.131 4.120 -0.001 0.000 0.326 120 V C 1.115 177.207 176.094 -0.004 0.000 1.580 120 V CA 0.591 62.889 62.300 -0.003 0.000 1.629 120 V CB -0.913 30.909 31.823 -0.002 0.000 1.471 120 V HN 0.237 nan 8.190 nan 0.000 0.532 121 T N 0.071 114.622 114.554 -0.004 0.000 3.057 121 T HA 0.204 4.554 4.350 -0.001 0.000 0.232 121 T C -0.052 174.644 174.700 -0.007 0.000 1.018 121 T CA 0.070 62.167 62.100 -0.005 0.000 1.506 121 T CB -0.602 68.263 68.868 -0.005 0.000 1.063 121 T HN 0.195 nan 8.240 nan 0.000 0.613 122 V N 4.104 124.014 119.914 -0.008 0.000 2.769 122 V HA 0.770 4.890 4.120 -0.001 0.000 0.312 122 V C 0.137 176.221 176.094 -0.016 0.000 1.061 122 V CA -1.297 60.996 62.300 -0.012 0.000 0.931 122 V CB 1.973 33.789 31.823 -0.011 0.000 1.010 122 V HN 0.960 nan 8.190 nan 0.000 0.433 123 R N 1.885 122.373 120.500 -0.021 0.000 2.698 123 R HA 0.833 5.173 4.340 -0.001 0.000 0.275 123 R C 0.311 176.586 176.300 -0.041 0.000 1.001 123 R CA -0.185 55.898 56.100 -0.028 0.000 0.896 123 R CB 1.992 32.277 30.300 -0.025 0.000 1.218 123 R HN 1.049 nan 8.270 nan 0.000 0.462 124 G N 0.904 109.671 108.800 -0.056 0.000 2.480 124 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.193 124 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.193 124 G C -0.670 174.150 174.900 -0.132 0.000 1.004 124 G CA -0.017 45.032 45.100 -0.084 0.000 0.696 124 G HN 0.559 nan 8.290 nan 0.000 0.478 125 L N -2.800 118.355 121.223 -0.114 0.000 2.528 125 L HA 0.803 5.142 4.340 -0.001 0.000 0.267 125 L C 1.052 177.873 176.870 -0.082 0.000 0.961 125 L CA -0.209 54.529 54.840 -0.169 0.000 0.866 125 L CB 1.300 43.251 42.059 -0.179 0.000 1.248 125 L HN 0.191 nan 8.230 nan 0.000 0.404 126 R N 2.743 123.201 120.500 -0.070 0.000 2.622 126 R HA -0.322 4.018 4.340 -0.001 0.000 0.121 126 R C 0.491 176.840 176.300 0.081 0.000 0.563 126 R CA 3.448 59.607 56.100 0.097 0.000 0.204 126 R CB -0.751 29.767 30.300 0.364 0.000 0.587 126 R HN 1.898 nan 8.270 nan 0.000 0.230 127 V N -2.196 117.762 119.914 0.073 0.000 3.666 127 V HA -0.250 3.869 4.120 -0.001 0.000 0.517 127 V C 0.294 176.419 176.094 0.053 0.000 0.682 127 V CA 1.402 63.732 62.300 0.051 0.000 2.067 127 V CB -1.849 29.990 31.823 0.027 0.000 2.480 127 V HN 0.785 nan 8.190 nan 0.000 0.513 128 T N 2.390 116.971 114.554 0.045 0.000 2.701 128 T HA 0.365 4.714 4.350 -0.001 0.000 0.303 128 T C 0.991 175.707 174.700 0.027 0.000 1.030 128 T CA 0.668 62.789 62.100 0.036 0.000 1.010 128 T CB 1.064 69.949 68.868 0.028 0.000 1.007 128 T HN 0.984 nan 8.240 nan 0.000 0.532 129 K N 0.861 121.274 120.400 0.022 0.000 1.965 129 K HA -0.016 4.304 4.320 -0.001 0.000 0.214 129 K C 2.513 179.121 176.600 0.014 0.000 1.046 129 K CA 1.577 57.874 56.287 0.017 0.000 0.944 129 K CB -1.068 31.440 32.500 0.014 0.000 0.726 129 K HN 0.820 nan 8.250 nan 0.000 0.441 130 G N 0.366 109.174 108.800 0.012 0.000 2.498 130 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 130 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 130 G C 1.425 176.331 174.900 0.010 0.000 1.119 130 G CA 1.002 46.108 45.100 0.010 0.000 0.766 130 G HN 0.381 nan 8.290 nan 0.000 0.552 131 A N 0.978 123.806 122.820 0.013 0.000 1.874 131 A HA 0.105 4.425 4.320 -0.001 0.000 0.214 131 A C 2.275 179.866 177.584 0.011 0.000 1.189 131 A CA 1.715 53.759 52.037 0.013 0.000 0.615 131 A CB -0.380 18.630 19.000 0.017 0.000 0.830 131 A HN 0.271 nan 8.150 nan 0.000 0.443 132 R N 0.621 121.128 120.500 0.012 0.000 2.261 132 R HA -0.100 4.239 4.340 -0.001 0.000 0.236 132 R C 1.832 178.137 176.300 0.007 0.000 1.141 132 R CA 1.617 57.722 56.100 0.010 0.000 1.001 132 R CB -0.868 29.438 30.300 0.011 0.000 0.866 132 R HN 0.433 nan 8.270 nan 0.000 0.468 133 A N 0.026 122.850 122.820 0.007 0.000 1.933 133 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 133 A C 2.377 179.963 177.584 0.005 0.000 1.175 133 A CA 1.620 53.661 52.037 0.006 0.000 0.628 133 A CB -0.985 18.018 19.000 0.006 0.000 0.814 133 A HN 0.475 nan 8.150 nan 0.000 0.444 134 A N 0.563 123.386 122.820 0.005 0.000 1.873 134 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 134 A C 1.594 179.180 177.584 0.004 0.000 1.193 134 A CA 1.658 53.697 52.037 0.004 0.000 0.629 134 A CB -0.607 18.395 19.000 0.005 0.000 0.826 134 A HN 0.565 nan 8.150 nan 0.000 0.447 135 I N -0.405 120.167 120.570 0.004 0.000 3.684 135 I HA 0.069 4.238 4.170 -0.001 0.000 0.308 135 I C 0.797 176.915 176.117 0.002 0.000 1.263 135 I CA 0.594 61.896 61.300 0.003 0.000 1.174 135 I CB -1.466 36.535 38.000 0.003 0.000 1.021 135 I HN 0.152 nan 8.210 nan 0.000 0.451 136 E N 2.069 122.271 120.200 0.003 0.000 2.482 136 E HA 0.092 4.442 4.350 -0.001 0.000 0.196 136 E C 1.739 178.340 176.600 0.002 0.000 1.047 136 E CA 0.305 56.706 56.400 0.002 0.000 0.869 136 E CB 0.116 29.818 29.700 0.003 0.000 0.836 136 E HN 0.513 nan 8.360 nan 0.000 0.520 137 A N -0.746 122.074 122.820 0.001 0.000 2.532 137 A HA 0.680 5.000 4.320 -0.001 0.000 0.273 137 A C 0.738 178.323 177.584 0.000 0.000 1.342 137 A CA 0.640 52.677 52.037 0.001 0.000 0.929 137 A CB -0.191 18.809 19.000 0.001 0.000 1.051 137 A HN 0.174 nan 8.150 nan 0.000 0.521 138 A N -1.860 120.960 122.820 0.000 0.000 3.289 138 A HA 0.771 5.091 4.320 -0.001 0.000 0.115 138 A C 0.380 177.963 177.584 -0.001 0.000 1.427 138 A CA 0.388 52.425 52.037 -0.001 0.000 2.606 138 A CB -0.404 18.596 19.000 -0.001 0.000 2.953 138 A HN 2.005 nan 8.150 nan 0.000 1.262 139 G N -2.991 105.808 108.800 -0.001 0.000 2.317 139 G HA2 0.567 4.527 3.960 -0.001 0.000 0.293 139 G HA3 0.567 4.527 3.960 -0.001 0.000 0.293 139 G C 0.371 175.269 174.900 -0.003 0.000 1.287 139 G CA 0.805 45.904 45.100 -0.001 0.000 0.850 139 G HN 1.759 nan 8.290 nan 0.000 0.515 140 G N -1.484 107.314 108.800 -0.003 0.000 2.853 140 G HA2 0.419 4.378 3.960 -0.001 0.000 0.202 140 G HA3 0.419 4.378 3.960 -0.001 0.000 0.202 140 G C 1.094 175.989 174.900 -0.009 0.000 1.118 140 G CA 1.520 46.617 45.100 -0.006 0.000 0.831 140 G HN 0.885 nan 8.290 nan 0.000 0.613 141 K N -0.541 119.854 120.400 -0.008 0.000 6.395 141 K HA -0.282 4.038 4.320 -0.001 0.000 0.314 141 K C 0.980 177.571 176.600 -0.014 0.000 0.630 141 K CA 1.597 57.878 56.287 -0.011 0.000 1.058 141 K CB -1.699 30.793 32.500 -0.014 0.000 0.792 141 K HN 1.372 nan 8.250 nan 0.000 0.909 142 I N 1.268 121.825 120.570 -0.021 0.000 8.880 142 I HA -0.227 3.943 4.170 -0.001 0.000 0.126 142 I C -0.277 175.819 176.117 -0.034 0.000 1.837 142 I CA 1.379 62.661 61.300 -0.032 0.000 2.080 142 I CB -0.355 37.626 38.000 -0.032 0.000 3.865 142 I HN 0.554 nan 8.210 nan 0.000 0.182 143 E N 6.905 127.077 120.200 -0.047 0.000 2.151 143 E HA 0.562 4.912 4.350 -0.001 0.000 0.275 143 E C -0.430 176.133 176.600 -0.062 0.000 0.936 143 E CA -0.851 55.523 56.400 -0.044 0.000 0.777 143 E CB 1.974 31.649 29.700 -0.041 0.000 1.108 143 E HN 0.600 nan 8.360 nan 0.000 0.401 144 E N 0.000 120.173 120.200 -0.045 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 144 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 144 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440