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 3df2_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.676 121.899 121.223 -0.000 0.000 2.341 3 L HA 0.131 4.471 4.340 0.000 0.000 0.185 3 L C 1.376 178.245 176.870 -0.000 0.000 1.091 3 L CA 1.033 55.873 54.840 -0.000 0.000 0.899 3 L CB -0.269 41.789 42.059 -0.001 0.000 1.357 3 L HN 0.432 nan 8.230 nan 0.000 0.535 4 N N -1.199 117.501 118.700 -0.000 0.000 3.600 4 N HA -0.411 4.329 4.740 0.000 0.000 0.201 4 N C 1.281 176.791 175.510 -0.000 0.000 0.245 4 N CA 1.731 54.780 53.050 -0.000 0.000 2.387 4 N CB -1.427 37.060 38.487 -0.000 0.000 1.323 4 N HN 0.900 nan 8.380 nan 0.000 0.383 5 T N 1.404 115.957 114.554 -0.000 0.000 2.731 5 T HA -0.293 4.057 4.350 0.000 0.000 0.259 5 T C 1.009 175.708 174.700 -0.000 0.000 1.054 5 T CA 2.284 64.384 62.100 -0.000 0.000 1.158 5 T CB -1.514 67.354 68.868 -0.000 0.000 0.847 5 T HN 0.544 nan 8.240 nan 0.000 0.470 6 L N 0.755 121.978 121.223 -0.000 0.000 2.361 6 L HA 0.647 4.987 4.340 0.000 0.000 0.278 6 L C -0.244 176.626 176.870 -0.000 0.000 1.113 6 L CA -0.757 54.083 54.840 -0.000 0.000 0.849 6 L CB 0.634 42.693 42.059 -0.000 0.000 1.155 6 L HN 0.032 nan 8.230 nan 0.000 0.452 7 S N 2.686 118.385 115.700 -0.000 0.000 2.681 7 S HA 0.702 5.172 4.470 0.000 0.000 0.299 7 S C -1.891 172.709 174.600 -0.000 0.000 1.113 7 S CA -0.878 57.322 58.200 -0.000 0.000 1.013 7 S CB 1.338 64.538 63.200 -0.000 0.000 1.076 7 S HN 0.648 nan 8.310 nan 0.000 0.534 8 P HA 0.355 nan 4.420 nan 0.000 0.272 8 P C -0.265 177.034 177.300 -0.000 0.000 1.254 8 P CA -0.406 62.694 63.100 -0.000 0.000 0.795 8 P CB 0.077 31.777 31.700 -0.001 0.000 1.022 9 A N 0.351 123.171 122.820 -0.000 0.000 2.261 9 A HA 0.125 4.445 4.320 0.000 0.000 0.275 9 A C 0.452 178.035 177.584 -0.000 0.000 1.246 9 A CA 0.090 52.127 52.037 -0.000 0.000 0.810 9 A CB -0.408 18.592 19.000 -0.000 0.000 1.168 9 A HN 0.533 nan 8.150 nan 0.000 0.506 10 E N -0.990 119.210 120.200 -0.000 0.000 2.127 10 E HA 0.453 4.803 4.350 0.000 0.000 0.262 10 E C 0.415 177.015 176.600 -0.000 0.000 1.144 10 E CA 0.713 57.113 56.400 -0.000 0.000 1.144 10 E CB -0.464 29.236 29.700 0.000 0.000 1.297 10 E HN 1.120 nan 8.360 nan 0.000 0.469 11 G N 1.173 109.973 108.800 -0.000 0.000 2.977 11 G HA2 -0.213 3.747 3.960 0.000 0.000 0.211 11 G HA3 -0.213 3.747 3.960 0.000 0.000 0.211 11 G C 1.321 176.221 174.900 -0.000 0.000 0.994 11 G CA 0.091 45.191 45.100 -0.000 0.000 0.795 11 G HN 0.331 nan 8.290 nan 0.000 0.518 12 S N 0.883 116.583 115.700 -0.000 0.000 2.456 12 S HA -0.075 4.395 4.470 0.000 0.000 0.232 12 S C 1.061 175.661 174.600 -0.001 0.000 1.046 12 S CA 1.362 59.562 58.200 -0.001 0.000 1.175 12 S CB -0.200 62.999 63.200 -0.001 0.000 1.129 12 S HN 0.435 nan 8.310 nan 0.000 0.420 13 K N 2.463 122.863 120.400 -0.001 0.000 2.402 13 K HA 0.137 4.457 4.320 0.000 0.000 0.285 13 K C -0.048 176.551 176.600 -0.001 0.000 1.054 13 K CA 0.233 56.520 56.287 -0.001 0.000 1.001 13 K CB 0.325 32.825 32.500 -0.001 0.000 0.946 13 K HN 0.118 nan 8.250 nan 0.000 0.473 14 K N 2.332 122.732 120.400 -0.001 0.000 2.981 14 K HA 0.144 4.464 4.320 0.000 0.000 0.213 14 K C 0.712 177.312 176.600 -0.001 0.000 1.154 14 K CA -0.024 56.262 56.287 -0.001 0.000 1.111 14 K CB 0.017 32.516 32.500 -0.001 0.000 0.975 14 K HN 0.677 nan 8.250 nan 0.000 0.462 15 A N 0.713 123.532 122.820 -0.001 0.000 5.101 15 A HA -0.261 4.059 4.320 0.000 0.000 0.360 15 A C 0.848 178.431 177.584 -0.001 0.000 1.612 15 A CA 1.747 53.783 52.037 -0.001 0.000 0.689 15 A CB -1.751 17.248 19.000 -0.001 0.000 1.522 15 A HN 0.824 nan 8.150 nan 0.000 0.416 16 G N -2.134 106.665 108.800 -0.001 0.000 2.335 16 G HA2 0.541 4.501 3.960 0.000 0.000 0.592 16 G HA3 0.541 4.501 3.960 0.000 0.000 0.592 16 G C -0.417 174.482 174.900 -0.002 0.000 1.442 16 G CA 0.554 45.653 45.100 -0.002 0.000 0.976 16 G HN 1.913 nan 8.290 nan 0.000 0.652 17 K N -0.345 120.053 120.400 -0.002 0.000 2.185 17 K HA 0.556 4.876 4.320 0.000 0.000 0.245 17 K C 0.646 177.244 176.600 -0.003 0.000 1.035 17 K CA 0.181 56.466 56.287 -0.003 0.000 0.847 17 K CB 0.802 33.300 32.500 -0.004 0.000 1.056 17 K HN 0.590 nan 8.250 nan 0.000 0.518 18 R N -0.730 119.767 120.500 -0.004 0.000 4.109 18 R HA 0.164 4.504 4.340 0.000 0.000 0.101 18 R C -0.463 175.833 176.300 -0.006 0.000 0.690 18 R CA -0.024 56.073 56.100 -0.005 0.000 1.473 18 R CB -0.532 29.766 30.300 -0.004 0.000 1.608 18 R HN 0.589 nan 8.270 nan 0.000 0.431 19 L N -0.022 121.197 121.223 -0.007 0.000 0.590 19 L HA -0.183 4.157 4.340 0.000 0.000 0.356 19 L C 0.682 177.546 176.870 -0.010 0.000 1.004 19 L CA 1.239 56.073 54.840 -0.010 0.000 1.223 19 L CB -1.033 41.019 42.059 -0.012 0.000 0.012 19 L HN 0.649 nan 8.230 nan 0.000 0.094 20 G N 0.598 109.390 108.800 -0.013 0.000 2.356 20 G HA2 -0.287 3.673 3.960 0.000 0.000 0.296 20 G HA3 -0.287 3.673 3.960 0.000 0.000 0.296 20 G C 0.251 175.147 174.900 -0.008 0.000 1.022 20 G CA 0.637 45.729 45.100 -0.012 0.000 0.961 20 G HN 0.611 nan 8.290 nan 0.000 0.510 21 R N -0.072 120.424 120.500 -0.007 0.000 2.653 21 R HA 0.535 4.875 4.340 0.000 0.000 0.269 21 R C 0.806 177.104 176.300 -0.003 0.000 1.603 21 R CA -0.141 55.956 56.100 -0.004 0.000 1.671 21 R CB 0.284 30.582 30.300 -0.004 0.000 1.300 21 R HN 1.722 nan 8.270 nan 0.000 0.668 22 G N 1.176 109.975 108.800 -0.003 0.000 2.801 22 G HA2 -0.275 3.685 3.960 0.000 0.000 0.686 22 G HA3 -0.275 3.685 3.960 0.000 0.000 0.686 22 G C 0.833 175.732 174.900 -0.001 0.000 1.507 22 G CA -0.537 44.562 45.100 -0.001 0.000 0.980 22 G HN 0.272 nan 8.290 nan 0.000 0.589 23 I N 2.441 123.011 120.570 0.001 0.000 2.127 23 I HA -0.051 4.119 4.170 0.000 0.000 0.241 23 I C 3.178 179.296 176.117 0.002 0.000 1.075 23 I CA 2.820 64.121 61.300 0.002 0.000 1.334 23 I CB -0.959 37.044 38.000 0.004 0.000 1.040 23 I HN 0.926 nan 8.210 nan 0.000 0.405 24 G N -0.690 108.111 108.800 0.002 0.000 2.556 24 G HA2 -0.408 3.552 3.960 0.000 0.000 0.220 24 G HA3 -0.408 3.552 3.960 0.000 0.000 0.220 24 G C 1.826 176.727 174.900 0.001 0.000 1.156 24 G CA 1.437 46.538 45.100 0.002 0.000 0.766 24 G HN 0.447 nan 8.290 nan 0.000 0.583 25 S N 0.090 115.790 115.700 -0.000 0.000 2.434 25 S HA -0.018 4.452 4.470 0.000 0.000 0.243 25 S C 2.153 176.753 174.600 -0.000 0.000 1.045 25 S CA 2.044 60.243 58.200 -0.001 0.000 1.019 25 S CB -0.584 62.615 63.200 -0.002 0.000 0.811 25 S HN 1.889 nan 8.310 nan 0.000 0.485 26 G N -0.915 107.885 108.800 0.000 0.000 2.194 26 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 26 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 26 G C -0.012 174.888 174.900 -0.000 0.000 0.987 26 G CA 0.264 45.364 45.100 0.001 0.000 0.635 26 G HN 0.707 nan 8.290 nan 0.000 0.520 27 L N 1.178 122.400 121.223 -0.003 0.000 2.574 27 L HA 0.618 4.958 4.340 0.000 0.000 0.258 27 L C 1.482 178.347 176.870 -0.009 0.000 1.520 27 L CA 0.208 55.045 54.840 -0.006 0.000 0.775 27 L CB 0.459 42.514 42.059 -0.007 0.000 1.028 27 L HN 0.299 nan 8.230 nan 0.000 0.516 28 G N 0.860 109.655 108.800 -0.008 0.000 2.572 28 G HA2 -0.018 3.942 3.960 0.000 0.000 0.144 28 G HA3 -0.018 3.942 3.960 0.000 0.000 0.144 28 G C 0.682 175.572 174.900 -0.018 0.000 1.747 28 G CA 0.289 45.383 45.100 -0.009 0.000 1.007 28 G HN 0.533 nan 8.290 nan 0.000 0.452 29 K N -1.397 118.991 120.400 -0.021 0.000 2.633 29 K HA 0.198 4.518 4.320 0.000 0.000 0.283 29 K C 1.234 177.798 176.600 -0.061 0.000 1.081 29 K CA 1.158 57.423 56.287 -0.036 0.000 0.923 29 K CB -0.752 31.729 32.500 -0.033 0.000 1.110 29 K HN 1.062 nan 8.250 nan 0.000 0.480 30 T N -5.211 109.281 114.554 -0.103 0.000 7.879 30 T HA -0.240 4.110 4.350 0.000 0.000 0.329 30 T C 1.086 175.726 174.700 -0.100 0.000 1.790 30 T CA 1.746 63.748 62.100 -0.162 0.000 2.688 30 T CB -2.702 66.037 68.868 -0.214 0.000 2.624 30 T HN 1.797 nan 8.240 nan 0.000 1.233 31 G N 1.254 110.017 108.800 -0.063 0.000 2.439 31 G HA2 0.163 4.123 3.960 0.000 0.000 0.305 31 G HA3 0.163 4.123 3.960 0.000 0.000 0.305 31 G C 1.775 176.653 174.900 -0.036 0.000 0.966 31 G CA 0.776 45.851 45.100 -0.042 0.000 0.890 31 G HN 2.487 nan 8.290 nan 0.000 0.513 32 G N -0.330 108.448 108.800 -0.037 0.000 2.321 32 G HA2 -0.261 3.699 3.960 0.000 0.000 0.287 32 G HA3 -0.261 3.699 3.960 0.000 0.000 0.287 32 G C 0.904 175.790 174.900 -0.023 0.000 1.018 32 G CA 1.234 46.319 45.100 -0.024 0.000 0.855 32 G HN 1.787 nan 8.290 nan 0.000 0.507 33 R N -0.916 119.562 120.500 -0.036 0.000 2.590 33 R HA 0.512 4.852 4.340 0.000 0.000 0.410 33 R C 1.146 177.429 176.300 -0.029 0.000 1.010 33 R CA 0.502 56.586 56.100 -0.027 0.000 1.155 33 R CB 0.029 30.314 30.300 -0.026 0.000 1.455 33 R HN 1.635 nan 8.270 nan 0.000 0.567 34 G N 1.478 110.255 108.800 -0.038 0.000 2.525 34 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 34 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 34 G C -1.218 173.617 174.900 -0.108 0.000 1.238 34 G CA -0.087 45.009 45.100 -0.006 0.000 0.926 34 G HN 0.548 nan 8.290 nan 0.000 0.574 35 H N 1.208 120.280 119.070 0.002 0.000 2.529 35 H HA 0.608 5.164 4.556 0.000 0.000 0.348 35 H C 0.785 176.115 175.328 0.003 0.000 1.079 35 H CA 0.020 56.069 56.048 0.002 0.000 1.198 35 H CB 1.514 31.277 29.762 0.002 0.000 1.521 35 H HN 0.905 nan 8.280 nan 0.000 0.514 36 K N 1.062 121.517 120.400 0.092 0.000 2.275 36 K HA -0.188 4.132 4.320 0.000 0.000 0.310 36 K C 0.418 177.043 176.600 0.043 0.000 1.588 36 K CA 1.178 57.501 56.287 0.060 0.000 0.826 36 K CB -0.802 31.741 32.500 0.071 0.000 0.952 36 K HN 1.118 nan 8.250 nan 0.000 0.889 37 G N -0.150 108.671 108.800 0.034 0.000 2.730 37 G HA2 -0.259 3.701 3.960 0.000 0.000 0.686 37 G HA3 -0.259 3.701 3.960 0.000 0.000 0.686 37 G C 0.225 175.139 174.900 0.023 0.000 1.343 37 G CA 0.686 45.803 45.100 0.027 0.000 0.826 37 G HN 0.772 nan 8.290 nan 0.000 0.582 38 Q N -0.057 119.758 119.800 0.025 0.000 2.170 38 Q HA -0.092 4.248 4.340 0.000 0.000 0.203 38 Q C 2.338 178.353 176.000 0.025 0.000 0.976 38 Q CA 1.624 57.444 55.803 0.028 0.000 0.858 38 Q CB -0.171 28.590 28.738 0.039 0.000 0.907 38 Q HN 0.522 nan 8.270 nan 0.000 0.433 39 K N 0.530 120.943 120.400 0.022 0.000 2.360 39 K HA -0.046 4.274 4.320 0.000 0.000 0.201 39 K C 1.102 177.708 176.600 0.011 0.000 1.046 39 K CA 0.448 56.745 56.287 0.018 0.000 0.940 39 K CB -0.160 32.349 32.500 0.015 0.000 0.748 39 K HN 0.085 nan 8.250 nan 0.000 0.465 40 S N -0.315 115.390 115.700 0.009 0.000 2.738 40 S HA 0.457 4.927 4.470 0.000 0.000 0.284 40 S C -0.828 173.773 174.600 0.002 0.000 1.146 40 S CA -0.550 57.650 58.200 -0.001 0.000 0.997 40 S CB 0.593 63.790 63.200 -0.006 0.000 1.081 40 S HN 0.315 nan 8.310 nan 0.000 0.553 41 R N 0.171 120.669 120.500 -0.004 0.000 1.041 41 R HA -0.106 4.234 4.340 0.000 0.000 0.426 41 R C -0.181 176.120 176.300 0.001 0.000 1.363 41 R CA 0.535 56.634 56.100 -0.001 0.000 1.277 41 R CB -1.858 28.444 30.300 0.004 0.000 3.597 41 R HN 0.977 nan 8.270 nan 0.000 0.505 42 S N 1.398 117.098 115.700 -0.000 0.000 2.559 42 S HA 0.307 4.777 4.470 0.000 0.000 0.282 42 S C 1.670 176.273 174.600 0.004 0.000 1.336 42 S CA 0.368 58.569 58.200 0.001 0.000 1.037 42 S CB 1.307 64.506 63.200 -0.000 0.000 0.853 42 S HN 1.823 nan 8.310 nan 0.000 0.523 43 G N 1.935 110.738 108.800 0.005 0.000 2.322 43 G HA2 -0.214 3.746 3.960 0.000 0.000 0.264 43 G HA3 -0.214 3.746 3.960 0.000 0.000 0.264 43 G C 0.658 175.565 174.900 0.012 0.000 0.992 43 G CA 0.431 45.535 45.100 0.007 0.000 0.624 43 G HN 1.747 nan 8.290 nan 0.000 0.543 44 G N 0.244 109.052 108.800 0.013 0.000 2.299 44 G HA2 0.612 4.572 3.960 0.000 0.000 0.256 44 G HA3 0.612 4.572 3.960 0.000 0.000 0.256 44 G C 0.481 175.395 174.900 0.024 0.000 1.259 44 G CA 0.835 45.947 45.100 0.019 0.000 0.943 44 G HN 1.760 nan 8.290 nan 0.000 0.479 45 G N 0.864 109.686 108.800 0.036 0.000 2.050 45 G HA2 0.493 4.453 3.960 0.000 0.000 0.274 45 G HA3 0.493 4.453 3.960 0.000 0.000 0.274 45 G C -0.477 174.464 174.900 0.069 0.000 1.733 45 G CA -0.249 44.878 45.100 0.044 0.000 0.905 45 G HN 1.546 nan 8.290 nan 0.000 0.728 46 V N 0.740 120.714 119.914 0.100 0.000 2.901 46 V HA 0.534 4.654 4.120 0.000 0.000 0.307 46 V C 1.288 177.478 176.094 0.160 0.000 1.084 46 V CA -0.150 62.261 62.300 0.185 0.000 1.184 46 V CB 0.516 32.475 31.823 0.226 0.000 0.941 46 V HN 1.217 nan 8.190 nan 0.000 0.493 47 R N 3.652 124.247 120.500 0.158 0.000 2.861 47 R HA 0.174 4.514 4.340 0.000 0.000 0.268 47 R C 0.160 176.521 176.300 0.102 0.000 1.027 47 R CA -0.352 55.785 56.100 0.062 0.000 1.163 47 R CB 0.308 30.572 30.300 -0.059 0.000 1.060 47 R HN 0.791 nan 8.270 nan 0.000 0.483 48 R N 0.901 121.422 120.500 0.035 0.000 2.585 48 R HA 0.108 4.448 4.340 0.000 0.000 0.275 48 R C 0.517 176.845 176.300 0.047 0.000 1.018 48 R CA 0.851 56.962 56.100 0.018 0.000 1.072 48 R CB 0.085 30.358 30.300 -0.046 0.000 0.953 48 R HN 0.947 nan 8.270 nan 0.000 0.419 49 G N 2.937 111.774 108.800 0.062 0.000 2.369 49 G HA2 -0.301 3.659 3.960 0.000 0.000 0.286 49 G HA3 -0.301 3.659 3.960 0.000 0.000 0.286 49 G C -0.314 174.777 174.900 0.317 0.000 0.938 49 G CA 0.153 45.328 45.100 0.125 0.000 1.271 49 G HN 0.703 nan 8.290 nan 0.000 0.488 50 F N 1.238 121.241 119.950 0.088 0.000 2.449 50 F HA 0.320 4.847 4.527 0.000 0.000 0.329 50 F C 0.778 176.617 175.800 0.065 0.000 1.245 50 F CA -1.188 56.867 58.000 0.091 0.000 1.193 50 F CB 0.442 39.479 39.000 0.062 0.000 1.425 50 F HN 0.323 nan 8.300 nan 0.000 0.544 51 E N 3.546 123.815 120.200 0.116 0.000 2.351 51 E HA 0.066 4.416 4.350 0.000 0.000 0.241 51 E C 1.302 177.758 176.600 -0.241 0.000 1.243 51 E CA 0.658 57.031 56.400 -0.045 0.000 0.963 51 E CB -0.076 29.642 29.700 0.029 0.000 1.042 51 E HN 0.944 nan 8.360 nan 0.000 0.468 52 G N 3.781 112.325 108.800 -0.427 0.000 4.011 52 G HA2 -0.436 3.524 3.960 0.000 0.000 0.348 52 G HA3 -0.436 3.524 3.960 0.000 0.000 0.348 52 G C 0.899 175.304 174.900 -0.824 0.000 1.310 52 G CA 0.515 45.311 45.100 -0.506 0.000 1.056 52 G HN 0.763 nan 8.290 nan 0.000 0.728 53 G N -0.641 107.948 108.800 -0.352 0.000 2.293 53 G HA2 0.443 4.404 3.960 0.000 0.000 0.180 53 G HA3 0.443 4.404 3.960 0.000 0.000 0.180 53 G C 0.631 175.591 174.900 0.100 0.000 1.517 53 G CA 1.053 46.128 45.100 -0.043 0.000 0.645 53 G HN 1.194 nan 8.290 nan 0.000 1.119 54 Q N 0.071 119.880 119.800 0.014 0.000 2.730 54 Q HA 0.289 4.629 4.340 0.000 0.000 0.255 54 Q C 0.195 176.223 176.000 0.048 0.000 1.155 54 Q CA -0.040 55.779 55.803 0.026 0.000 1.035 54 Q CB 0.397 29.135 28.738 -0.000 0.000 1.335 54 Q HN 0.111 nan 8.270 nan 0.000 0.556 55 M N 2.101 121.711 119.600 0.017 0.000 2.513 55 M HA 0.156 4.636 4.480 0.000 0.000 0.341 55 M C -2.293 173.996 176.300 -0.019 0.000 1.689 55 M CA -1.796 53.496 55.300 -0.014 0.000 1.202 55 M CB 0.262 32.845 32.600 -0.029 0.000 1.996 55 M HN 0.446 nan 8.290 nan 0.000 0.458 56 P HA -0.107 nan 4.420 nan 0.000 0.271 56 P C 0.708 178.000 177.300 -0.013 0.000 1.233 56 P CA -0.196 62.914 63.100 0.016 0.000 0.795 56 P CB 0.462 32.174 31.700 0.021 0.000 0.936 57 L N 2.242 123.534 121.223 0.115 0.000 2.017 57 L HA -0.157 4.183 4.340 0.000 0.000 0.208 57 L C 1.812 178.752 176.870 0.117 0.000 1.073 57 L CA 1.707 56.615 54.840 0.113 0.000 0.745 57 L CB -1.544 40.602 42.059 0.146 0.000 0.894 57 L HN 0.474 nan 8.230 nan 0.000 0.432 58 Y N -2.244 118.078 120.300 0.038 0.000 2.497 58 Y HA 0.212 4.762 4.550 0.000 0.000 0.345 58 Y C 1.475 177.391 175.900 0.026 0.000 1.204 58 Y CA -0.232 57.885 58.100 0.028 0.000 1.265 58 Y CB -0.437 38.034 38.460 0.019 0.000 1.121 58 Y HN 0.046 nan 8.280 nan 0.000 0.493 59 R N 0.081 120.408 120.500 -0.288 0.000 2.562 59 R HA 0.219 4.559 4.340 0.000 0.000 0.191 59 R C 1.789 178.020 176.300 -0.115 0.000 0.835 59 R CA 0.271 56.195 56.100 -0.293 0.000 1.036 59 R CB -0.103 29.958 30.300 -0.399 0.000 1.437 59 R HN 0.357 nan 8.270 nan 0.000 0.654 60 R N 0.618 121.078 120.500 -0.066 0.000 2.115 60 R HA 0.096 4.436 4.340 0.000 0.000 0.226 60 R C 0.060 176.365 176.300 0.007 0.000 1.100 60 R CA 0.625 56.712 56.100 -0.021 0.000 0.980 60 R CB -0.177 30.119 30.300 -0.005 0.000 0.875 60 R HN -0.120 nan 8.270 nan 0.000 0.445 61 L N 2.188 123.427 121.223 0.027 0.000 2.331 61 L HA 0.222 4.562 4.340 0.000 0.000 0.278 61 L C -1.804 175.109 176.870 0.073 0.000 1.106 61 L CA -1.610 53.268 54.840 0.062 0.000 0.824 61 L CB 0.054 42.170 42.059 0.094 0.000 1.142 61 L HN -0.124 nan 8.230 nan 0.000 0.443 62 P HA 0.143 nan 4.420 nan 0.000 0.278 62 P C -1.091 176.295 177.300 0.144 0.000 1.270 62 P CA -0.438 62.723 63.100 0.102 0.000 0.800 62 P CB 0.339 32.104 31.700 0.109 0.000 1.142 63 K N 0.252 120.729 120.400 0.128 0.000 2.378 63 K HA 0.548 4.868 4.320 0.000 0.000 0.252 63 K C -1.380 175.311 176.600 0.151 0.000 0.931 63 K CA -0.728 55.594 56.287 0.059 0.000 0.794 63 K CB 1.245 33.736 32.500 -0.016 0.000 1.181 63 K HN 0.402 nan 8.250 nan 0.000 0.425 64 F N 0.425 120.401 119.950 0.044 0.000 2.564 64 F HA 0.490 5.017 4.527 0.000 0.000 0.361 64 F C 0.343 176.189 175.800 0.078 0.000 1.161 64 F CA -0.979 57.053 58.000 0.053 0.000 1.198 64 F CB 0.886 39.914 39.000 0.046 0.000 1.424 64 F HN 0.686 nan 8.300 nan 0.000 0.517 65 G N 1.444 110.279 108.800 0.058 0.000 2.529 65 G HA2 0.368 4.328 3.960 0.000 0.000 0.234 65 G HA3 0.368 4.328 3.960 0.000 0.000 0.234 65 G C -0.794 174.248 174.900 0.236 0.000 1.527 65 G CA -0.271 44.864 45.100 0.058 0.000 1.062 65 G HN 0.954 nan 8.290 nan 0.000 0.558 66 F N -0.670 119.284 119.950 0.007 0.000 2.157 66 F HA -0.084 4.443 4.527 0.000 0.000 0.523 66 F C -0.040 175.770 175.800 0.017 0.000 1.292 66 F CA 0.017 58.028 58.000 0.019 0.000 1.678 66 F CB -1.242 37.781 39.000 0.038 0.000 2.692 66 F HN 0.976 nan 8.300 nan 0.000 0.722 67 T N 2.800 116.987 114.554 -0.612 0.000 2.841 67 T HA 0.559 4.909 4.350 0.000 0.000 0.283 67 T C 0.935 175.203 174.700 -0.721 0.000 1.000 67 T CA -0.173 61.621 62.100 -0.511 0.000 0.977 67 T CB 1.641 70.365 68.868 -0.241 0.000 0.979 67 T HN 1.505 nan 8.240 nan 0.000 0.446 68 S N 2.512 117.917 115.700 -0.491 0.000 2.380 68 S HA -0.296 4.174 4.470 0.000 0.000 0.229 68 S C 1.637 176.095 174.600 -0.236 0.000 1.050 68 S CA 1.380 59.374 58.200 -0.343 0.000 1.100 68 S CB -0.826 62.278 63.200 -0.159 0.000 0.984 68 S HN 0.905 nan 8.310 nan 0.000 0.434 69 R N 0.549 120.952 120.500 -0.162 0.000 3.989 69 R HA -0.171 4.169 4.340 0.000 0.000 0.377 69 R C 0.802 177.080 176.300 -0.036 0.000 1.158 69 R CA 1.630 57.677 56.100 -0.089 0.000 1.035 69 R CB -1.652 28.594 30.300 -0.090 0.000 1.557 69 R HN 0.827 nan 8.270 nan 0.000 0.551 70 K N -2.228 118.151 120.400 -0.035 0.000 2.889 70 K HA 0.258 4.578 4.320 0.000 0.000 0.209 70 K C 1.500 178.116 176.600 0.027 0.000 1.651 70 K CA 0.437 56.731 56.287 0.013 0.000 1.170 70 K CB -0.363 32.125 32.500 -0.019 0.000 1.981 70 K HN 0.007 nan 8.250 nan 0.000 0.522 71 A N 1.569 124.379 122.820 -0.016 0.000 2.084 71 A HA -0.115 4.205 4.320 0.000 0.000 0.221 71 A C 2.137 179.733 177.584 0.019 0.000 1.161 71 A CA 2.045 54.081 52.037 -0.002 0.000 0.653 71 A CB -0.773 18.213 19.000 -0.023 0.000 0.802 71 A HN 0.500 nan 8.150 nan 0.000 0.457 72 A N 0.334 123.158 122.820 0.006 0.000 2.019 72 A HA -0.034 4.286 4.320 0.000 0.000 0.219 72 A C 1.972 179.574 177.584 0.030 0.000 1.164 72 A CA 1.383 53.424 52.037 0.007 0.000 0.644 72 A CB -0.655 18.338 19.000 -0.012 0.000 0.805 72 A HN 1.120 nan 8.150 nan 0.000 0.449 73 I N -4.184 116.423 120.570 0.061 0.000 3.883 73 I HA 0.175 4.345 4.170 0.000 0.000 0.326 73 I C -0.070 176.116 176.117 0.114 0.000 1.283 73 I CA 0.087 61.433 61.300 0.077 0.000 1.161 73 I CB 0.040 38.098 38.000 0.095 0.000 1.012 73 I HN -0.069 nan 8.210 nan 0.000 0.421 74 T N 2.606 117.238 114.554 0.129 0.000 2.845 74 T HA 0.679 5.029 4.350 0.000 0.000 0.288 74 T C 0.364 175.113 174.700 0.082 0.000 0.980 74 T CA -0.181 62.009 62.100 0.150 0.000 1.071 74 T CB 1.605 70.550 68.868 0.129 0.000 0.941 74 T HN 0.435 nan 8.240 nan 0.000 0.487 75 A N 2.386 125.251 122.820 0.075 0.000 2.517 75 A HA 0.699 5.019 4.320 0.000 0.000 0.280 75 A C 0.157 177.765 177.584 0.041 0.000 1.353 75 A CA -0.576 51.488 52.037 0.045 0.000 0.907 75 A CB 0.604 19.624 19.000 0.033 0.000 1.495 75 A HN 0.796 nan 8.150 nan 0.000 0.506 76 E N 0.217 120.434 120.200 0.029 0.000 3.352 76 E HA 0.338 4.688 4.350 0.000 0.000 0.254 76 E C -1.128 175.484 176.600 0.020 0.000 1.229 76 E CA -0.230 56.185 56.400 0.025 0.000 0.949 76 E CB 0.182 29.894 29.700 0.019 0.000 1.373 76 E HN 0.575 nan 8.360 nan 0.000 0.392 77 I N 1.776 122.359 120.570 0.021 0.000 2.993 77 I HA -0.090 4.080 4.170 0.000 0.000 0.301 77 I C 0.774 176.899 176.117 0.014 0.000 1.229 77 I CA 1.039 62.349 61.300 0.016 0.000 1.435 77 I CB 0.348 38.359 38.000 0.018 0.000 1.328 77 I HN 0.330 nan 8.210 nan 0.000 0.584 78 R N 4.341 124.847 120.500 0.011 0.000 2.740 78 R HA 0.418 4.758 4.340 0.000 0.000 0.282 78 R C 0.642 176.947 176.300 0.008 0.000 0.969 78 R CA -0.785 55.320 56.100 0.009 0.000 0.918 78 R CB 1.426 31.730 30.300 0.008 0.000 1.175 78 R HN 0.588 nan 8.270 nan 0.000 0.464 79 L N 1.136 122.363 121.223 0.007 0.000 2.046 79 L HA -0.204 4.136 4.340 0.000 0.000 0.208 79 L C 2.365 179.238 176.870 0.005 0.000 1.077 79 L CA 1.857 56.701 54.840 0.006 0.000 0.747 79 L CB -0.451 41.612 42.059 0.006 0.000 0.896 79 L HN 0.804 nan 8.230 nan 0.000 0.432 80 S N -0.551 115.152 115.700 0.005 0.000 2.380 80 S HA -0.217 4.253 4.470 0.000 0.000 0.229 80 S C 1.190 175.793 174.600 0.004 0.000 1.043 80 S CA 1.506 59.708 58.200 0.004 0.000 1.038 80 S CB -0.610 62.592 63.200 0.004 0.000 0.872 80 S HN 0.407 nan 8.310 nan 0.000 0.456 81 D N 1.919 122.322 120.400 0.004 0.000 1.821 81 D HA 0.225 4.865 4.640 0.000 0.000 0.307 81 D C 1.934 178.236 176.300 0.004 0.000 1.054 81 D CA 0.740 54.742 54.000 0.004 0.000 0.832 81 D CB -0.825 39.978 40.800 0.004 0.000 1.150 81 D HN 0.383 nan 8.370 nan 0.000 0.407 82 L N -0.351 120.875 121.223 0.004 0.000 3.640 82 L HA -0.417 3.923 4.340 0.000 0.000 0.053 82 L C 2.089 178.961 176.870 0.003 0.000 4.284 82 L CA 1.811 56.653 54.840 0.004 0.000 0.728 82 L CB -1.593 40.469 42.059 0.005 0.000 3.467 82 L HN 0.318 nan 8.230 nan 0.000 0.808 83 A N -0.380 122.442 122.820 0.003 0.000 2.076 83 A HA -0.187 4.133 4.320 0.000 0.000 0.220 83 A C 1.752 179.337 177.584 0.001 0.000 1.160 83 A CA 2.189 54.227 52.037 0.002 0.000 0.653 83 A CB -0.513 18.489 19.000 0.002 0.000 0.801 83 A HN 0.581 nan 8.150 nan 0.000 0.455 84 K N -0.470 119.931 120.400 0.001 0.000 2.611 84 K HA 0.102 4.422 4.320 0.000 0.000 0.193 84 K C 0.694 177.294 176.600 0.000 0.000 1.026 84 K CA 0.268 56.555 56.287 0.001 0.000 1.063 84 K CB -0.045 32.456 32.500 0.001 0.000 0.839 84 K HN 0.245 nan 8.250 nan 0.000 0.505 85 V N 1.373 121.287 119.914 0.000 0.000 3.331 85 V HA -0.010 4.110 4.120 0.000 0.000 0.332 85 V C -0.384 175.709 176.094 -0.001 0.000 1.341 85 V CA 0.007 62.307 62.300 -0.001 0.000 1.218 85 V CB -1.168 30.655 31.823 -0.000 0.000 1.152 85 V HN 0.442 nan 8.190 nan 0.000 0.445 86 E N 0.711 120.910 120.200 -0.001 0.000 2.708 86 E HA -0.003 4.347 4.350 0.000 0.000 0.150 86 E C 0.222 176.822 176.600 -0.001 0.000 1.853 86 E CA 1.169 57.568 56.400 -0.001 0.000 0.643 86 E CB -1.224 28.474 29.700 -0.002 0.000 1.078 86 E HN 1.310 nan 8.360 nan 0.000 0.345 87 G N 0.278 109.078 108.800 -0.001 0.000 2.466 87 G HA2 0.254 4.214 3.960 0.000 0.000 0.316 87 G HA3 0.254 4.214 3.960 0.000 0.000 0.316 87 G C 0.490 175.390 174.900 -0.000 0.000 1.270 87 G CA -0.317 44.782 45.100 -0.001 0.000 0.982 87 G HN 1.033 nan 8.290 nan 0.000 0.506 88 G N -1.949 106.851 108.800 0.000 0.000 2.630 88 G HA2 0.683 4.643 3.960 0.000 0.000 0.223 88 G HA3 0.683 4.643 3.960 0.000 0.000 0.223 88 G C 1.031 175.931 174.900 0.000 0.000 1.434 88 G CA 0.855 45.955 45.100 0.001 0.000 1.057 88 G HN 2.426 nan 8.290 nan 0.000 0.570 89 V N -1.290 118.625 119.914 0.001 0.000 4.591 89 V HA -0.183 3.937 4.120 0.000 0.000 0.449 89 V C 0.028 176.123 176.094 0.001 0.000 0.685 89 V CA 0.136 62.437 62.300 0.001 0.000 1.751 89 V CB -0.718 31.105 31.823 0.000 0.000 2.089 89 V HN 0.715 nan 8.190 nan 0.000 0.491 90 V N 8.168 128.083 119.914 0.002 0.000 2.229 90 V HA 0.215 4.335 4.120 0.000 0.000 0.245 90 V C 0.868 176.962 176.094 0.001 0.000 1.243 90 V CA 0.401 62.702 62.300 0.002 0.000 1.176 90 V CB 0.524 32.350 31.823 0.005 0.000 1.323 90 V HN 0.931 nan 8.190 nan 0.000 0.499 91 D N 2.026 122.425 120.400 -0.002 0.000 2.393 91 D HA 0.179 4.819 4.640 0.000 0.000 0.246 91 D C 1.347 177.642 176.300 -0.009 0.000 1.275 91 D CA -0.245 53.752 54.000 -0.005 0.000 0.979 91 D CB 1.130 41.925 40.800 -0.008 0.000 1.101 91 D HN 0.234 nan 8.370 nan 0.000 0.505 92 L N 0.624 121.838 121.223 -0.015 0.000 1.955 92 L HA -0.187 4.153 4.340 0.000 0.000 0.213 92 L C 2.008 178.861 176.870 -0.029 0.000 1.072 92 L CA 1.003 55.827 54.840 -0.027 0.000 0.755 92 L CB -0.943 41.091 42.059 -0.042 0.000 0.888 92 L HN 0.353 nan 8.230 nan 0.000 0.432 93 N N 0.209 118.892 118.700 -0.028 0.000 2.084 93 N HA -0.140 4.600 4.740 0.000 0.000 0.188 93 N C 1.511 177.010 175.510 -0.017 0.000 1.078 93 N CA 1.958 54.992 53.050 -0.026 0.000 0.877 93 N CB -1.223 37.250 38.487 -0.024 0.000 1.051 93 N HN 0.473 nan 8.380 nan 0.000 0.440 94 T N 1.538 116.084 114.554 -0.013 0.000 12.246 94 T HA -0.329 4.021 4.350 0.000 0.000 0.410 94 T C 1.841 176.536 174.700 -0.008 0.000 1.451 94 T CA 2.927 65.022 62.100 -0.009 0.000 2.343 94 T CB -1.525 67.339 68.868 -0.007 0.000 2.798 94 T HN 0.223 nan 8.240 nan 0.000 0.792 95 L N 1.885 123.104 121.223 -0.007 0.000 2.081 95 L HA 0.049 4.389 4.340 0.000 0.000 0.212 95 L C 2.888 179.753 176.870 -0.007 0.000 1.080 95 L CA 2.281 57.118 54.840 -0.005 0.000 0.754 95 L CB -0.860 41.198 42.059 -0.002 0.000 0.893 95 L HN 0.383 nan 8.230 nan 0.000 0.433 96 K N 0.082 120.475 120.400 -0.011 0.000 2.113 96 K HA -0.103 4.217 4.320 0.000 0.000 0.208 96 K C 1.659 178.252 176.600 -0.012 0.000 1.047 96 K CA 1.374 57.653 56.287 -0.014 0.000 0.928 96 K CB -0.210 32.277 32.500 -0.021 0.000 0.716 96 K HN 0.403 nan 8.250 nan 0.000 0.446 97 A N -0.334 122.479 122.820 -0.011 0.000 2.411 97 A HA 0.330 4.650 4.320 0.000 0.000 0.251 97 A C 0.690 178.270 177.584 -0.007 0.000 1.317 97 A CA 0.383 52.414 52.037 -0.009 0.000 0.904 97 A CB 0.220 19.214 19.000 -0.010 0.000 0.993 97 A HN 0.221 nan 8.150 nan 0.000 0.504 98 A N 0.764 123.580 122.820 -0.006 0.000 2.585 98 A HA 0.413 4.733 4.320 0.000 0.000 0.281 98 A C 0.347 177.929 177.584 -0.003 0.000 0.945 98 A CA -0.091 51.944 52.037 -0.004 0.000 1.031 98 A CB -0.965 18.034 19.000 -0.003 0.000 1.221 98 A HN 1.006 nan 8.150 nan 0.000 0.496 99 N N -0.084 118.613 118.700 -0.004 0.000 2.718 99 N HA -0.235 4.505 4.740 0.000 0.000 0.268 99 N C 0.111 175.620 175.510 -0.002 0.000 0.965 99 N CA 1.489 54.537 53.050 -0.003 0.000 0.817 99 N CB -1.685 36.800 38.487 -0.003 0.000 0.914 99 N HN 0.792 nan 8.380 nan 0.000 0.558 100 I N -2.985 117.584 120.570 -0.002 0.000 4.864 100 I HA 0.183 4.353 4.170 0.000 0.000 0.337 100 I C 0.128 176.246 176.117 0.002 0.000 1.283 100 I CA -0.183 61.117 61.300 0.001 0.000 1.350 100 I CB 0.231 38.231 38.000 0.001 0.000 1.412 100 I HN 0.160 nan 8.210 nan 0.000 0.487 101 I N 1.292 121.862 120.570 -0.000 0.000 3.632 101 I HA 0.497 4.667 4.170 0.000 0.000 0.246 101 I C 0.882 176.998 176.117 -0.001 0.000 1.125 101 I CA 1.112 62.413 61.300 0.001 0.000 1.519 101 I CB -0.239 37.760 38.000 -0.002 0.000 1.555 101 I HN 0.205 nan 8.210 nan 0.000 0.452 102 G N 1.028 109.824 108.800 -0.007 0.000 2.521 102 G HA2 0.032 3.992 3.960 0.000 0.000 0.589 102 G HA3 0.032 3.992 3.960 0.000 0.000 0.589 102 G C 0.231 175.122 174.900 -0.015 0.000 1.501 102 G CA -0.489 44.606 45.100 -0.008 0.000 0.887 102 G HN 0.102 nan 8.290 nan 0.000 0.654 103 I N 0.820 121.380 120.570 -0.016 0.000 2.163 103 I HA -0.224 3.946 4.170 0.000 0.000 0.243 103 I C 2.727 178.828 176.117 -0.027 0.000 1.085 103 I CA 1.383 62.670 61.300 -0.021 0.000 1.347 103 I CB -0.108 37.882 38.000 -0.018 0.000 1.044 103 I HN 0.528 nan 8.210 nan 0.000 0.408 104 Q N 0.491 120.279 119.800 -0.021 0.000 2.364 104 Q HA -0.032 4.308 4.340 0.000 0.000 0.209 104 Q C 0.837 176.821 176.000 -0.027 0.000 0.977 104 Q CA 0.684 56.475 55.803 -0.021 0.000 0.885 104 Q CB -0.212 28.519 28.738 -0.011 0.000 0.941 104 Q HN 0.422 nan 8.270 nan 0.000 0.464 105 I N 1.046 121.599 120.570 -0.028 0.000 2.993 105 I HA -0.099 4.071 4.170 0.000 0.000 0.286 105 I C 1.128 177.186 176.117 -0.098 0.000 1.215 105 I CA 0.937 62.218 61.300 -0.032 0.000 1.393 105 I CB 0.228 38.218 38.000 -0.018 0.000 1.371 105 I HN 0.205 nan 8.210 nan 0.000 0.602 106 E N 2.126 122.229 120.200 -0.162 0.000 2.671 106 E HA 0.210 4.560 4.350 0.000 0.000 0.204 106 E C -1.240 174.883 176.600 -0.794 0.000 0.940 106 E CA 0.083 56.212 56.400 -0.451 0.000 1.328 106 E CB 0.847 30.218 29.700 -0.548 0.000 1.214 106 E HN 0.381 nan 8.360 nan 0.000 0.624 107 F N 0.688 120.637 119.950 -0.001 0.000 2.619 107 F HA 0.727 5.254 4.527 0.000 0.000 0.308 107 F C -0.545 175.255 175.800 0.000 0.000 1.097 107 F CA -0.968 57.033 58.000 0.000 0.000 0.953 107 F CB 2.214 41.215 39.000 0.001 0.000 1.287 107 F HN -0.102 nan 8.300 nan 0.000 0.446 108 A N 2.154 125.097 122.820 0.204 0.000 2.590 108 A HA 0.728 5.048 4.320 0.000 0.000 0.294 108 A C -1.896 175.739 177.584 0.085 0.000 1.046 108 A CA -1.025 51.078 52.037 0.110 0.000 0.684 108 A CB 1.832 20.871 19.000 0.065 0.000 1.279 108 A HN 0.612 nan 8.150 nan 0.000 0.415 109 K N 1.208 121.642 120.400 0.057 0.000 2.324 109 K HA 0.492 4.812 4.320 0.000 0.000 0.253 109 K C 0.775 177.392 176.600 0.030 0.000 0.932 109 K CA -0.829 55.483 56.287 0.041 0.000 0.799 109 K CB 2.169 34.688 32.500 0.032 0.000 1.154 109 K HN 0.397 nan 8.250 nan 0.000 0.425 110 V N 2.617 122.546 119.914 0.025 0.000 2.250 110 V HA -0.285 3.835 4.120 0.000 0.000 0.250 110 V C 1.106 177.210 176.094 0.016 0.000 1.060 110 V CA 1.495 63.807 62.300 0.019 0.000 1.030 110 V CB -0.747 31.086 31.823 0.016 0.000 0.643 110 V HN 0.770 nan 8.190 nan 0.000 0.445 111 I N -2.663 117.916 120.570 0.015 0.000 9.092 111 I HA -0.230 3.940 4.170 0.000 0.000 0.126 111 I C -0.006 176.118 176.117 0.010 0.000 1.832 111 I CA -0.042 61.266 61.300 0.013 0.000 2.088 111 I CB -1.170 36.838 38.000 0.014 0.000 3.892 111 I HN 0.220 nan 8.210 nan 0.000 0.185 112 L N 2.046 123.275 121.223 0.009 0.000 2.540 112 L HA 0.659 4.999 4.340 0.000 0.000 0.215 112 L C 0.988 177.863 176.870 0.007 0.000 1.204 112 L CA 1.415 56.259 54.840 0.008 0.000 0.841 112 L CB 1.001 43.064 42.059 0.007 0.000 1.420 112 L HN 1.000 nan 8.230 nan 0.000 0.519 113 A N -1.307 121.516 122.820 0.006 0.000 2.011 113 A HA 0.428 4.748 4.320 0.000 0.000 0.183 113 A C 0.860 178.447 177.584 0.005 0.000 2.000 113 A CA 0.594 52.634 52.037 0.006 0.000 1.623 113 A CB -0.743 18.261 19.000 0.006 0.000 1.510 113 A HN 1.706 nan 8.150 nan 0.000 0.297 114 G N -0.388 108.415 108.800 0.005 0.000 2.151 114 G HA2 0.202 4.162 3.960 0.000 0.000 0.140 114 G HA3 0.202 4.162 3.960 0.000 0.000 0.140 114 G C -0.425 174.477 174.900 0.004 0.000 1.020 114 G CA 0.526 45.629 45.100 0.004 0.000 0.688 114 G HN 0.886 nan 8.290 nan 0.000 0.500 115 E N -1.855 118.348 120.200 0.004 0.000 2.458 115 E HA 0.861 5.211 4.350 0.000 0.000 0.278 115 E C 0.337 176.939 176.600 0.004 0.000 1.004 115 E CA -0.158 56.244 56.400 0.004 0.000 0.823 115 E CB 2.383 32.085 29.700 0.004 0.000 1.396 115 E HN 0.950 nan 8.360 nan 0.000 0.463 116 V N -1.345 118.571 119.914 0.004 0.000 5.615 116 V HA -0.084 4.036 4.120 0.000 0.000 0.111 116 V C 0.429 176.525 176.094 0.003 0.000 1.180 116 V CA 1.529 63.831 62.300 0.004 0.000 0.712 116 V CB -0.361 31.464 31.823 0.004 0.000 0.856 116 V HN 0.811 nan 8.190 nan 0.000 0.692 117 T N 1.250 115.805 114.554 0.003 0.000 13.621 117 T HA -0.379 3.971 4.350 0.000 0.000 0.419 117 T C 0.883 175.584 174.700 0.002 0.000 1.441 117 T CA 3.125 65.226 62.100 0.002 0.000 2.349 117 T CB -2.051 66.818 68.868 0.002 0.000 2.788 117 T HN 1.951 nan 8.240 nan 0.000 0.506 118 T N 5.572 120.128 114.554 0.002 0.000 2.829 118 T HA 0.341 4.691 4.350 0.000 0.000 0.293 118 T C -2.778 171.923 174.700 0.002 0.000 0.970 118 T CA -1.157 60.944 62.100 0.002 0.000 1.168 118 T CB 0.392 69.261 68.868 0.002 0.000 0.911 118 T HN 0.218 nan 8.240 nan 0.000 0.535 119 P HA 0.218 nan 4.420 nan 0.000 0.263 119 P C -0.838 176.464 177.300 0.003 0.000 1.276 119 P CA -0.123 62.978 63.100 0.003 0.000 0.986 119 P CB 0.229 31.931 31.700 0.002 0.000 1.105 120 V N 2.905 122.821 119.914 0.003 0.000 3.019 120 V HA 0.588 4.708 4.120 0.000 0.000 0.317 120 V C 0.767 176.863 176.094 0.004 0.000 1.094 120 V CA -0.547 61.754 62.300 0.003 0.000 1.000 120 V CB 2.185 34.010 31.823 0.003 0.000 1.060 120 V HN 0.439 nan 8.190 nan 0.000 0.443 121 T N -0.273 114.283 114.554 0.004 0.000 2.937 121 T HA 0.822 5.172 4.350 0.000 0.000 0.283 121 T C -0.765 173.938 174.700 0.005 0.000 1.012 121 T CA -0.664 61.439 62.100 0.004 0.000 0.997 121 T CB 1.788 70.658 68.868 0.004 0.000 1.136 121 T HN 0.483 nan 8.240 nan 0.000 0.551 122 V N 1.083 121.001 119.914 0.006 0.000 2.686 122 V HA 0.683 4.803 4.120 0.000 0.000 0.306 122 V C -0.382 175.717 176.094 0.008 0.000 1.065 122 V CA -1.053 61.251 62.300 0.007 0.000 0.894 122 V CB 1.750 33.579 31.823 0.010 0.000 1.004 122 V HN 0.940 nan 8.190 nan 0.000 0.424 123 R N 2.607 123.110 120.500 0.006 0.000 2.494 123 R HA 0.591 4.931 4.340 0.000 0.000 0.305 123 R C 0.497 176.800 176.300 0.007 0.000 0.959 123 R CA 0.209 56.312 56.100 0.005 0.000 0.864 123 R CB 1.405 31.706 30.300 0.002 0.000 1.159 123 R HN 1.308 nan 8.270 nan 0.000 0.446 124 G N 3.718 112.524 108.800 0.010 0.000 2.296 124 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 124 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 124 G C -0.574 174.339 174.900 0.021 0.000 0.887 124 G CA 0.893 46.001 45.100 0.014 0.000 1.318 124 G HN 0.605 nan 8.290 nan 0.000 0.403 125 L N -0.770 120.473 121.223 0.033 0.000 3.079 125 L HA 0.736 5.076 4.340 0.000 0.000 0.278 125 L C -0.017 176.881 176.870 0.047 0.000 1.026 125 L CA -1.290 53.577 54.840 0.046 0.000 0.963 125 L CB 1.018 43.096 42.059 0.032 0.000 1.526 125 L HN 0.456 nan 8.230 nan 0.000 0.397 126 R N 0.049 120.581 120.500 0.054 0.000 2.730 126 R HA 0.917 5.257 4.340 0.000 0.000 0.228 126 R C -1.309 175.009 176.300 0.031 0.000 1.312 126 R CA -0.484 55.641 56.100 0.042 0.000 1.093 126 R CB 1.447 31.774 30.300 0.046 0.000 1.583 126 R HN 0.399 nan 8.270 nan 0.000 0.535 127 V N -0.616 119.313 119.914 0.024 0.000 3.022 127 V HA 0.269 4.389 4.120 0.000 0.000 0.272 127 V C -1.259 174.843 176.094 0.014 0.000 1.584 127 V CA -0.605 61.706 62.300 0.018 0.000 0.974 127 V CB 2.071 33.904 31.823 0.016 0.000 1.219 127 V HN 0.944 nan 8.190 nan 0.000 0.450 128 T N 2.475 117.036 114.554 0.012 0.000 2.860 128 T HA 0.278 4.628 4.350 0.000 0.000 0.299 128 T C 1.086 175.791 174.700 0.008 0.000 1.045 128 T CA 0.139 62.244 62.100 0.009 0.000 1.071 128 T CB 0.950 69.823 68.868 0.009 0.000 0.985 128 T HN 1.124 nan 8.240 nan 0.000 0.537 129 K N 0.517 120.921 120.400 0.007 0.000 2.365 129 K HA 0.058 4.378 4.320 0.000 0.000 0.199 129 K C 1.964 178.567 176.600 0.005 0.000 1.045 129 K CA 0.983 57.274 56.287 0.006 0.000 0.962 129 K CB -0.477 32.026 32.500 0.005 0.000 0.759 129 K HN 0.687 nan 8.250 nan 0.000 0.469 130 G N 0.183 108.987 108.800 0.006 0.000 2.683 130 G HA2 0.053 4.013 3.960 0.000 0.000 0.213 130 G HA3 0.053 4.013 3.960 0.000 0.000 0.213 130 G C 1.405 176.309 174.900 0.006 0.000 1.142 130 G CA 0.332 45.435 45.100 0.005 0.000 0.793 130 G HN 0.401 nan 8.290 nan 0.000 0.534 131 A N 0.471 123.295 122.820 0.007 0.000 1.997 131 A HA 0.293 4.613 4.320 0.000 0.000 0.212 131 A C 2.136 179.724 177.584 0.007 0.000 1.178 131 A CA 1.073 53.114 52.037 0.007 0.000 0.698 131 A CB -0.233 18.773 19.000 0.009 0.000 0.842 131 A HN 0.261 nan 8.150 nan 0.000 0.458 132 R N 0.201 120.706 120.500 0.007 0.000 2.113 132 R HA -0.171 4.169 4.340 0.000 0.000 0.231 132 R C 2.254 178.558 176.300 0.006 0.000 1.129 132 R CA 1.885 57.989 56.100 0.007 0.000 0.915 132 R CB -0.509 29.795 30.300 0.007 0.000 0.837 132 R HN 0.376 nan 8.270 nan 0.000 0.430 133 A N 0.504 123.327 122.820 0.005 0.000 2.024 133 A HA -0.128 4.192 4.320 0.000 0.000 0.220 133 A C 2.326 179.913 177.584 0.004 0.000 1.164 133 A CA 1.781 53.821 52.037 0.005 0.000 0.643 133 A CB -0.742 18.260 19.000 0.004 0.000 0.806 133 A HN 0.640 nan 8.150 nan 0.000 0.451 134 A N -0.098 122.724 122.820 0.005 0.000 1.865 134 A HA -0.136 4.184 4.320 0.000 0.000 0.217 134 A C 2.204 179.790 177.584 0.005 0.000 1.191 134 A CA 1.622 53.662 52.037 0.005 0.000 0.623 134 A CB -0.584 18.419 19.000 0.005 0.000 0.826 134 A HN 0.647 nan 8.150 nan 0.000 0.444 135 I N -0.984 119.589 120.570 0.005 0.000 2.439 135 I HA -0.142 4.028 4.170 0.000 0.000 0.251 135 I C 2.050 178.169 176.117 0.005 0.000 1.139 135 I CA 1.134 62.437 61.300 0.005 0.000 1.438 135 I CB -0.156 37.847 38.000 0.006 0.000 1.085 135 I HN 0.282 nan 8.210 nan 0.000 0.427 136 E N 1.121 121.324 120.200 0.005 0.000 2.160 136 E HA -0.215 4.135 4.350 0.000 0.000 0.195 136 E C 2.167 178.770 176.600 0.004 0.000 0.991 136 E CA 1.206 57.608 56.400 0.004 0.000 0.810 136 E CB -0.272 29.430 29.700 0.004 0.000 0.742 136 E HN 0.623 nan 8.360 nan 0.000 0.466 137 A N 0.820 123.642 122.820 0.004 0.000 2.125 137 A HA 0.020 4.341 4.320 0.000 0.000 0.219 137 A C 1.455 179.041 177.584 0.003 0.000 1.156 137 A CA 1.350 53.389 52.037 0.003 0.000 0.671 137 A CB 0.007 19.009 19.000 0.003 0.000 0.794 137 A HN 0.131 nan 8.150 nan 0.000 0.459 138 A N -1.142 121.680 122.820 0.003 0.000 3.030 138 A HA 0.524 4.844 4.320 0.000 0.000 0.335 138 A C 0.983 178.569 177.584 0.003 0.000 1.089 138 A CA 0.211 52.250 52.037 0.003 0.000 0.807 138 A CB -0.757 18.245 19.000 0.003 0.000 1.099 138 A HN 1.654 nan 8.150 nan 0.000 0.474 139 G N 1.466 110.268 108.800 0.003 0.000 2.447 139 G HA2 -0.038 3.922 3.960 0.000 0.000 0.293 139 G HA3 -0.038 3.922 3.960 0.000 0.000 0.293 139 G C 0.844 175.746 174.900 0.003 0.000 0.894 139 G CA 1.006 46.108 45.100 0.003 0.000 1.066 139 G HN 1.487 nan 8.290 nan 0.000 0.503 140 G N -1.008 107.794 108.800 0.004 0.000 2.418 140 G HA2 0.472 4.432 3.960 0.000 0.000 0.276 140 G HA3 0.472 4.432 3.960 0.000 0.000 0.276 140 G C 0.236 175.138 174.900 0.005 0.000 1.442 140 G CA 0.564 45.666 45.100 0.004 0.000 1.066 140 G HN 0.572 nan 8.290 nan 0.000 0.553 141 K N -2.204 118.199 120.400 0.005 0.000 2.736 141 K HA 0.392 4.712 4.320 0.000 0.000 0.290 141 K C -1.790 174.814 176.600 0.007 0.000 1.033 141 K CA -0.585 55.706 56.287 0.006 0.000 0.852 141 K CB 1.507 34.010 32.500 0.005 0.000 1.494 141 K HN 0.318 nan 8.250 nan 0.000 0.378 142 I N 1.149 121.724 120.570 0.008 0.000 3.074 142 I HA 0.377 4.547 4.170 0.000 0.000 0.310 142 I C 0.980 177.103 176.117 0.010 0.000 1.153 142 I CA -0.581 60.724 61.300 0.010 0.000 0.993 142 I CB 1.813 39.819 38.000 0.010 0.000 1.237 142 I HN 0.662 nan 8.210 nan 0.000 0.443 143 E N 1.899 122.106 120.200 0.012 0.000 3.868 143 E HA 0.573 4.923 4.350 0.000 0.000 0.331 143 E C -0.474 176.134 176.600 0.014 0.000 0.699 143 E CA -0.366 56.041 56.400 0.012 0.000 1.672 143 E CB -0.071 29.637 29.700 0.013 0.000 2.271 143 E HN 0.526 nan 8.360 nan 0.000 0.482 144 E N 0.000 120.211 120.200 0.018 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.412 56.400 0.020 0.000 0.976 144 E CB 0.000 29.712 29.700 0.020 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440