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 2qbi_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 0.890 122.113 121.223 -0.000 0.000 2.394 3 L HA 0.114 4.454 4.340 0.000 0.000 0.229 3 L C 1.186 178.056 176.870 -0.000 0.000 1.225 3 L CA 1.297 56.137 54.840 -0.000 0.000 0.829 3 L CB 0.002 42.060 42.059 -0.000 0.000 1.195 3 L HN 0.494 nan 8.230 nan 0.000 0.548 4 N N -1.405 117.295 118.700 -0.000 0.000 3.841 4 N HA -0.388 4.352 4.740 0.000 0.000 0.224 4 N C 1.267 176.777 175.510 -0.000 0.000 0.190 4 N CA 1.717 54.767 53.050 -0.000 0.000 3.178 4 N CB -1.204 37.283 38.487 -0.000 0.000 1.264 4 N HN 0.902 nan 8.380 nan 0.000 0.308 5 T N 1.463 116.017 114.554 -0.000 0.000 2.774 5 T HA -0.239 4.111 4.350 0.000 0.000 0.264 5 T C 0.973 175.673 174.700 -0.000 0.000 1.037 5 T CA 1.923 64.023 62.100 -0.000 0.000 1.152 5 T CB -1.200 67.668 68.868 -0.000 0.000 0.842 5 T HN 0.507 nan 8.240 nan 0.000 0.483 6 L N 0.646 121.869 121.223 -0.000 0.000 2.315 6 L HA 0.677 5.017 4.340 0.000 0.000 0.283 6 L C -0.470 176.400 176.870 -0.000 0.000 1.089 6 L CA -0.822 54.018 54.840 -0.000 0.000 0.833 6 L CB 0.825 42.884 42.059 -0.000 0.000 1.170 6 L HN -0.041 nan 8.230 nan 0.000 0.442 7 S N 2.786 118.486 115.700 -0.000 0.000 2.664 7 S HA 0.716 5.186 4.470 0.000 0.000 0.304 7 S C -1.960 172.641 174.600 0.000 0.000 1.099 7 S CA -0.897 57.303 58.200 0.000 0.000 1.003 7 S CB 1.337 64.537 63.200 0.000 0.000 1.092 7 S HN 0.642 nan 8.310 nan 0.000 0.525 8 P HA 0.397 nan 4.420 nan 0.000 0.271 8 P C -0.360 176.940 177.300 0.000 0.000 1.244 8 P CA -0.453 62.647 63.100 0.000 0.000 0.793 8 P CB 0.101 31.801 31.700 0.000 0.000 0.984 9 A N 0.540 123.360 122.820 0.000 0.000 2.364 9 A HA 0.119 4.439 4.320 0.000 0.000 0.258 9 A C 0.424 178.008 177.584 0.000 0.000 1.131 9 A CA 0.092 52.129 52.037 0.000 0.000 0.800 9 A CB -0.298 18.702 19.000 0.000 0.000 1.086 9 A HN 0.511 nan 8.150 nan 0.000 0.508 10 E N -0.564 119.636 120.200 0.000 0.000 2.069 10 E HA 0.453 4.803 4.350 0.000 0.000 0.254 10 E C 0.478 177.078 176.600 0.001 0.000 1.088 10 E CA 0.742 57.142 56.400 0.001 0.000 1.017 10 E CB -0.357 29.343 29.700 0.001 0.000 1.226 10 E HN 1.151 nan 8.360 nan 0.000 0.458 11 G N 1.431 110.231 108.800 0.001 0.000 2.559 11 G HA2 -0.192 3.768 3.960 0.000 0.000 0.202 11 G HA3 -0.192 3.768 3.960 0.000 0.000 0.202 11 G C 1.326 176.226 174.900 0.001 0.000 0.992 11 G CA 0.141 45.242 45.100 0.001 0.000 0.764 11 G HN 0.330 nan 8.290 nan 0.000 0.525 12 S N 0.297 115.998 115.700 0.000 0.000 2.359 12 S HA 0.018 4.488 4.470 0.000 0.000 0.224 12 S C 1.064 175.664 174.600 0.000 0.000 1.035 12 S CA 1.171 59.371 58.200 0.000 0.000 1.018 12 S CB -0.075 63.125 63.200 0.000 0.000 0.876 12 S HN 0.429 nan 8.310 nan 0.000 0.448 13 K N 1.772 122.172 120.400 0.000 0.000 2.265 13 K HA 0.330 4.650 4.320 0.000 0.000 0.267 13 K C -0.499 176.102 176.600 0.001 0.000 0.994 13 K CA -0.374 55.913 56.287 0.000 0.000 0.860 13 K CB 1.154 33.654 32.500 0.000 0.000 1.099 13 K HN -0.110 nan 8.250 nan 0.000 0.448 14 K N 2.246 122.646 120.400 0.001 0.000 2.965 14 K HA 0.196 4.516 4.320 0.000 0.000 0.216 14 K C 0.542 177.143 176.600 0.001 0.000 1.164 14 K CA -0.061 56.227 56.287 0.001 0.000 1.153 14 K CB -0.213 32.288 32.500 0.001 0.000 1.045 14 K HN 0.785 nan 8.250 nan 0.000 0.460 15 A N 0.510 123.331 122.820 0.001 0.000 5.149 15 A HA -0.232 4.088 4.320 0.000 0.000 0.344 15 A C 0.737 178.321 177.584 0.000 0.000 1.715 15 A CA 1.392 53.430 52.037 0.001 0.000 0.700 15 A CB -1.719 17.281 19.000 0.001 0.000 1.461 15 A HN 0.756 nan 8.150 nan 0.000 0.399 16 G N -1.688 107.112 108.800 0.001 0.000 2.318 16 G HA2 0.584 4.544 3.960 0.000 0.000 0.302 16 G HA3 0.584 4.544 3.960 0.000 0.000 0.302 16 G C -0.537 174.364 174.900 0.000 0.000 1.633 16 G CA 0.543 45.643 45.100 0.000 0.000 0.965 16 G HN 1.880 nan 8.290 nan 0.000 0.698 17 K N 0.588 120.989 120.400 0.001 0.000 2.402 17 K HA 0.399 4.719 4.320 0.000 0.000 0.265 17 K C 0.443 177.043 176.600 -0.000 0.000 0.978 17 K CA 0.115 56.403 56.287 0.000 0.000 0.913 17 K CB 1.016 33.516 32.500 0.000 0.000 0.954 17 K HN 0.520 nan 8.250 nan 0.000 0.511 18 R N 0.119 120.619 120.500 -0.000 0.000 3.749 18 R HA 0.196 4.536 4.340 0.000 0.000 0.142 18 R C -0.347 175.952 176.300 -0.002 0.000 0.750 18 R CA -0.092 56.008 56.100 -0.001 0.000 1.004 18 R CB -0.484 29.816 30.300 -0.001 0.000 1.509 18 R HN 0.630 nan 8.270 nan 0.000 0.494 19 L N -0.208 121.014 121.223 -0.002 0.000 0.596 19 L HA -0.175 4.165 4.340 0.000 0.000 0.356 19 L C 0.542 177.409 176.870 -0.005 0.000 1.005 19 L CA 1.122 55.960 54.840 -0.004 0.000 1.223 19 L CB -1.003 41.053 42.059 -0.005 0.000 0.021 19 L HN 0.662 nan 8.230 nan 0.000 0.096 20 G N 1.115 109.911 108.800 -0.007 0.000 2.366 20 G HA2 -0.268 3.692 3.960 0.000 0.000 0.299 20 G HA3 -0.268 3.692 3.960 0.000 0.000 0.299 20 G C 0.391 175.289 174.900 -0.004 0.000 1.020 20 G CA 0.591 45.687 45.100 -0.007 0.000 1.026 20 G HN 0.641 nan 8.290 nan 0.000 0.512 21 R N -0.247 120.252 120.500 -0.003 0.000 2.648 21 R HA 0.505 4.845 4.340 0.000 0.000 0.341 21 R C 0.859 177.159 176.300 0.000 0.000 1.154 21 R CA 0.072 56.171 56.100 -0.001 0.000 1.228 21 R CB 0.173 30.473 30.300 -0.001 0.000 1.311 21 R HN 1.857 nan 8.270 nan 0.000 0.659 22 G N 0.416 109.216 108.800 0.001 0.000 2.730 22 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 22 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 22 G C 0.857 175.759 174.900 0.004 0.000 1.343 22 G CA -0.490 44.611 45.100 0.002 0.000 0.826 22 G HN 0.170 nan 8.290 nan 0.000 0.582 23 I N 1.505 122.078 120.570 0.005 0.000 2.286 23 I HA -0.096 4.074 4.170 0.000 0.000 0.248 23 I C 3.056 179.177 176.117 0.006 0.000 1.115 23 I CA 1.895 63.200 61.300 0.007 0.000 1.392 23 I CB -0.598 37.407 38.000 0.008 0.000 1.065 23 I HN 0.796 nan 8.210 nan 0.000 0.418 24 G N 1.042 109.845 108.800 0.005 0.000 2.529 24 G HA2 -0.374 3.586 3.960 0.000 0.000 0.219 24 G HA3 -0.374 3.586 3.960 0.000 0.000 0.219 24 G C 1.719 176.621 174.900 0.004 0.000 1.177 24 G CA 1.343 46.445 45.100 0.004 0.000 0.773 24 G HN 0.529 nan 8.290 nan 0.000 0.573 25 S N 0.349 116.051 115.700 0.004 0.000 2.571 25 S HA 0.217 4.687 4.470 0.000 0.000 0.245 25 S C 2.093 176.696 174.600 0.004 0.000 0.976 25 S CA 1.086 59.288 58.200 0.003 0.000 0.954 25 S CB -0.686 62.515 63.200 0.002 0.000 0.756 25 S HN 1.759 nan 8.310 nan 0.000 0.535 26 G N 0.779 109.582 108.800 0.006 0.000 2.186 26 G HA2 -0.264 3.696 3.960 0.000 0.000 0.266 26 G HA3 -0.264 3.696 3.960 0.000 0.000 0.266 26 G C 0.197 175.101 174.900 0.008 0.000 0.982 26 G CA 0.780 45.885 45.100 0.008 0.000 0.670 26 G HN 0.695 nan 8.290 nan 0.000 0.533 27 L N 0.598 121.825 121.223 0.006 0.000 2.913 27 L HA 0.471 4.811 4.340 0.000 0.000 0.283 27 L C 1.594 178.465 176.870 0.001 0.000 1.336 27 L CA -0.352 54.491 54.840 0.004 0.000 0.815 27 L CB 0.251 42.311 42.059 0.002 0.000 1.188 27 L HN 0.229 nan 8.230 nan 0.000 0.551 28 G N 1.047 109.849 108.800 0.003 0.000 2.597 28 G HA2 0.019 3.979 3.960 0.000 0.000 0.194 28 G HA3 0.019 3.979 3.960 0.000 0.000 0.194 28 G C 0.171 175.067 174.900 -0.007 0.000 1.625 28 G CA -0.445 44.655 45.100 0.001 0.000 1.050 28 G HN 0.521 nan 8.290 nan 0.000 0.531 29 K N -0.685 119.708 120.400 -0.010 0.000 2.542 29 K HA 0.129 4.449 4.320 0.000 0.000 0.276 29 K C 0.548 177.119 176.600 -0.048 0.000 0.963 29 K CA 1.031 57.301 56.287 -0.029 0.000 0.975 29 K CB -0.233 32.249 32.500 -0.030 0.000 0.901 29 K HN 1.238 nan 8.250 nan 0.000 0.506 30 T N -1.905 112.605 114.554 -0.073 0.000 3.946 30 T HA -0.185 4.165 4.350 0.000 0.000 0.356 30 T C 0.650 175.323 174.700 -0.045 0.000 0.758 30 T CA 0.489 62.536 62.100 -0.088 0.000 1.911 30 T CB -2.598 66.167 68.868 -0.172 0.000 1.835 30 T HN 1.418 nan 8.240 nan 0.000 0.807 31 G N 0.925 109.707 108.800 -0.029 0.000 2.859 31 G HA2 0.370 4.330 3.960 0.000 0.000 0.327 31 G HA3 0.370 4.330 3.960 0.000 0.000 0.327 31 G C 1.404 176.299 174.900 -0.009 0.000 0.283 31 G CA 0.463 45.554 45.100 -0.014 0.000 1.236 31 G HN 2.384 nan 8.290 nan 0.000 0.291 32 G N 2.065 110.864 108.800 -0.002 0.000 2.421 32 G HA2 -0.283 3.677 3.960 0.000 0.000 0.300 32 G HA3 -0.283 3.677 3.960 0.000 0.000 0.300 32 G C 0.907 175.810 174.900 0.005 0.000 0.974 32 G CA 0.741 45.844 45.100 0.006 0.000 1.062 32 G HN 1.527 nan 8.290 nan 0.000 0.514 33 R N -0.523 119.976 120.500 -0.001 0.000 2.590 33 R HA 0.530 4.870 4.340 0.000 0.000 0.410 33 R C 1.089 177.392 176.300 0.004 0.000 1.010 33 R CA 0.206 56.305 56.100 -0.001 0.000 1.155 33 R CB 0.067 30.360 30.300 -0.011 0.000 1.455 33 R HN 1.672 nan 8.270 nan 0.000 0.567 34 G N 1.308 110.123 108.800 0.024 0.000 2.750 34 G HA2 -0.306 3.654 3.960 0.000 0.000 0.228 34 G HA3 -0.306 3.654 3.960 0.000 0.000 0.228 34 G C -1.350 173.574 174.900 0.041 0.000 1.367 34 G CA -0.358 44.783 45.100 0.069 0.000 0.871 34 G HN 0.517 nan 8.290 nan 0.000 0.560 35 H N 1.425 120.498 119.070 0.005 0.000 2.541 35 H HA 0.579 5.135 4.556 0.000 0.000 0.316 35 H C 0.770 176.102 175.328 0.005 0.000 1.043 35 H CA 0.359 56.410 56.048 0.005 0.000 1.232 35 H CB 0.973 30.737 29.762 0.004 0.000 1.406 35 H HN 0.863 nan 8.280 nan 0.000 0.469 36 K N 1.482 121.906 120.400 0.040 0.000 0.975 36 K HA -0.099 4.221 4.320 0.000 0.000 0.771 36 K C 0.154 176.775 176.600 0.035 0.000 2.087 36 K CA 1.044 57.352 56.287 0.035 0.000 1.461 36 K CB -0.440 32.095 32.500 0.058 0.000 2.591 36 K HN 1.112 nan 8.250 nan 0.000 0.353 37 G N -0.104 108.713 108.800 0.028 0.000 2.576 37 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 37 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 37 G C 0.100 175.014 174.900 0.023 0.000 1.242 37 G CA 0.403 45.520 45.100 0.027 0.000 0.819 37 G HN 0.661 nan 8.290 nan 0.000 0.655 38 Q N -0.009 119.808 119.800 0.028 0.000 2.096 38 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 38 Q C 2.460 178.477 176.000 0.028 0.000 0.982 38 Q CA 1.782 57.604 55.803 0.031 0.000 0.850 38 Q CB -0.161 28.603 28.738 0.044 0.000 0.901 38 Q HN 0.541 nan 8.270 nan 0.000 0.422 39 K N 0.640 121.057 120.400 0.029 0.000 2.286 39 K HA -0.108 4.212 4.320 0.000 0.000 0.203 39 K C 1.357 177.967 176.600 0.016 0.000 1.045 39 K CA 0.869 57.171 56.287 0.025 0.000 0.935 39 K CB -0.258 32.257 32.500 0.025 0.000 0.737 39 K HN 0.225 nan 8.250 nan 0.000 0.460 40 S N -0.169 115.538 115.700 0.011 0.000 2.738 40 S HA 0.474 4.944 4.470 0.000 0.000 0.284 40 S C -0.566 174.034 174.600 -0.000 0.000 1.146 40 S CA -0.683 57.517 58.200 0.000 0.000 0.997 40 S CB 1.389 64.583 63.200 -0.009 0.000 1.081 40 S HN 0.313 nan 8.310 nan 0.000 0.553 41 R N -0.261 120.235 120.500 -0.008 0.000 0.993 41 R HA -0.099 4.241 4.340 0.000 0.000 0.431 41 R C -0.180 176.118 176.300 -0.003 0.000 1.365 41 R CA 0.494 56.591 56.100 -0.006 0.000 1.251 41 R CB -1.826 28.473 30.300 -0.002 0.000 3.538 41 R HN 1.214 nan 8.270 nan 0.000 0.512 42 S N 0.892 116.589 115.700 -0.004 0.000 2.559 42 S HA 0.307 4.777 4.470 0.000 0.000 0.282 42 S C 1.573 176.173 174.600 0.000 0.000 1.336 42 S CA 0.321 58.520 58.200 -0.003 0.000 1.037 42 S CB 1.309 64.507 63.200 -0.004 0.000 0.853 42 S HN 1.791 nan 8.310 nan 0.000 0.523 43 G N 1.664 110.465 108.800 0.001 0.000 2.205 43 G HA2 -0.197 3.763 3.960 0.000 0.000 0.269 43 G HA3 -0.197 3.763 3.960 0.000 0.000 0.269 43 G C 0.720 175.624 174.900 0.006 0.000 0.977 43 G CA 0.525 45.626 45.100 0.002 0.000 0.652 43 G HN 1.589 nan 8.290 nan 0.000 0.539 44 G N -0.468 108.337 108.800 0.008 0.000 2.630 44 G HA2 0.638 4.598 3.960 0.000 0.000 0.236 44 G HA3 0.638 4.598 3.960 0.000 0.000 0.236 44 G C 0.831 175.743 174.900 0.020 0.000 1.248 44 G CA 1.191 46.300 45.100 0.014 0.000 0.844 44 G HN 2.067 nan 8.290 nan 0.000 0.588 45 G N -1.625 107.194 108.800 0.031 0.000 2.770 45 G HA2 0.348 4.308 3.960 0.000 0.000 0.686 45 G HA3 0.348 4.308 3.960 0.000 0.000 0.686 45 G C -0.302 174.634 174.900 0.060 0.000 1.180 45 G CA -0.149 44.976 45.100 0.042 0.000 0.767 45 G HN 1.939 nan 8.290 nan 0.000 0.646 46 V N 0.077 120.048 119.914 0.094 0.000 3.214 46 V HA 0.861 4.981 4.120 0.000 0.000 0.306 46 V C 1.393 177.557 176.094 0.116 0.000 1.078 46 V CA 0.059 62.451 62.300 0.154 0.000 1.077 46 V CB 1.080 33.070 31.823 0.279 0.000 1.121 46 V HN 1.561 nan 8.190 nan 0.000 0.468 47 R N 1.540 122.094 120.500 0.090 0.000 2.954 47 R HA 0.279 4.619 4.340 0.000 0.000 0.276 47 R C 0.253 176.608 176.300 0.092 0.000 1.218 47 R CA -0.381 55.737 56.100 0.029 0.000 1.149 47 R CB 0.235 30.483 30.300 -0.086 0.000 1.112 47 R HN 0.750 nan 8.270 nan 0.000 0.577 48 R N -0.945 119.587 120.500 0.052 0.000 2.357 48 R HA 0.244 4.584 4.340 0.000 0.000 0.296 48 R C -0.024 176.347 176.300 0.118 0.000 1.052 48 R CA 0.937 57.072 56.100 0.057 0.000 0.988 48 R CB 1.152 31.447 30.300 -0.009 0.000 1.025 48 R HN 0.927 nan 8.270 nan 0.000 0.469 49 G N 3.762 112.649 108.800 0.144 0.000 2.366 49 G HA2 -0.307 3.653 3.960 0.000 0.000 0.299 49 G HA3 -0.307 3.653 3.960 0.000 0.000 0.299 49 G C -0.220 174.919 174.900 0.398 0.000 1.020 49 G CA 0.269 45.511 45.100 0.236 0.000 1.026 49 G HN 0.661 nan 8.290 nan 0.000 0.512 50 F N 0.733 120.754 119.950 0.119 0.000 2.344 50 F HA 0.397 4.924 4.527 0.000 0.000 0.344 50 F C 0.900 176.732 175.800 0.054 0.000 1.140 50 F CA -1.059 56.997 58.000 0.093 0.000 1.256 50 F CB 0.384 39.422 39.000 0.064 0.000 1.573 50 F HN 0.231 nan 8.300 nan 0.000 0.547 51 E N 4.464 124.652 120.200 -0.020 0.000 2.188 51 E HA 0.063 4.413 4.350 0.000 0.000 0.243 51 E C 1.267 177.624 176.600 -0.406 0.000 1.269 51 E CA 0.923 57.227 56.400 -0.161 0.000 0.979 51 E CB -0.021 29.633 29.700 -0.076 0.000 1.076 51 E HN 1.021 nan 8.360 nan 0.000 0.452 52 G N 3.415 111.906 108.800 -0.516 0.000 2.952 52 G HA2 -0.426 3.534 3.960 0.000 0.000 0.346 52 G HA3 -0.426 3.534 3.960 0.000 0.000 0.346 52 G C 0.847 175.151 174.900 -0.993 0.000 1.191 52 G CA 0.413 45.172 45.100 -0.569 0.000 0.961 52 G HN 0.723 nan 8.290 nan 0.000 0.588 53 G N -0.439 108.043 108.800 -0.530 0.000 2.578 53 G HA2 0.471 4.431 3.960 0.000 0.000 0.184 53 G HA3 0.471 4.431 3.960 0.000 0.000 0.184 53 G C 0.813 175.681 174.900 -0.052 0.000 1.289 53 G CA 1.189 46.127 45.100 -0.270 0.000 0.847 53 G HN 1.097 nan 8.290 nan 0.000 0.880 54 Q N -0.177 119.564 119.800 -0.098 0.000 3.047 54 Q HA 0.383 4.723 4.340 0.000 0.000 0.188 54 Q C 0.296 176.279 176.000 -0.027 0.000 1.187 54 Q CA -0.154 55.620 55.803 -0.047 0.000 1.296 54 Q CB 0.274 28.975 28.738 -0.063 0.000 1.368 54 Q HN 0.122 nan 8.270 nan 0.000 0.711 55 M N 1.688 121.262 119.600 -0.044 0.000 2.143 55 M HA 0.287 4.767 4.480 0.000 0.000 0.348 55 M C -2.355 173.875 176.300 -0.117 0.000 1.375 55 M CA -1.991 53.265 55.300 -0.073 0.000 1.124 55 M CB 0.990 33.548 32.600 -0.070 0.000 1.669 55 M HN 0.356 nan 8.290 nan 0.000 0.469 56 P HA -0.085 nan 4.420 nan 0.000 0.270 56 P C 0.494 177.644 177.300 -0.249 0.000 1.227 56 P CA -0.273 62.683 63.100 -0.240 0.000 0.788 56 P CB 0.471 31.863 31.700 -0.513 0.000 0.926 57 L N 2.713 123.876 121.223 -0.101 0.000 2.046 57 L HA -0.151 4.189 4.340 0.000 0.000 0.208 57 L C 1.686 178.542 176.870 -0.024 0.000 1.077 57 L CA 1.729 56.554 54.840 -0.026 0.000 0.747 57 L CB -1.770 40.323 42.059 0.056 0.000 0.896 57 L HN 0.454 nan 8.230 nan 0.000 0.432 58 Y N -2.022 118.287 120.300 0.015 0.000 2.497 58 Y HA 0.190 4.740 4.550 0.000 0.000 0.345 58 Y C 1.586 177.485 175.900 -0.003 0.000 1.204 58 Y CA -0.136 57.965 58.100 0.001 0.000 1.265 58 Y CB -0.608 37.853 38.460 0.001 0.000 1.121 58 Y HN 0.042 nan 8.280 nan 0.000 0.493 59 R N 0.835 121.172 120.500 -0.273 0.000 3.007 59 R HA 0.153 4.493 4.340 0.000 0.000 0.162 59 R C 1.771 178.007 176.300 -0.106 0.000 1.083 59 R CA 0.551 56.512 56.100 -0.231 0.000 1.093 59 R CB -0.460 29.633 30.300 -0.345 0.000 1.305 59 R HN 0.388 nan 8.270 nan 0.000 0.511 60 R N 1.955 122.396 120.500 -0.097 0.000 2.387 60 R HA 0.068 4.408 4.340 0.000 0.000 0.203 60 R C -0.582 175.706 176.300 -0.021 0.000 1.121 60 R CA 0.540 56.610 56.100 -0.049 0.000 1.129 60 R CB -0.574 29.699 30.300 -0.044 0.000 0.905 60 R HN -0.062 nan 8.270 nan 0.000 0.477 61 L N 1.584 122.796 121.223 -0.017 0.000 2.376 61 L HA 0.451 4.791 4.340 0.000 0.000 0.275 61 L C -2.171 174.697 176.870 -0.003 0.000 0.987 61 L CA -2.033 52.813 54.840 0.009 0.000 0.828 61 L CB 1.878 43.953 42.059 0.027 0.000 1.249 61 L HN -0.044 nan 8.230 nan 0.000 0.409 62 P HA 0.177 nan 4.420 nan 0.000 0.269 62 P C -1.155 176.104 177.300 -0.068 0.000 1.217 62 P CA -0.337 62.767 63.100 0.006 0.000 0.783 62 P CB 0.327 32.060 31.700 0.056 0.000 0.898 63 K N 1.440 121.778 120.400 -0.103 0.000 2.274 63 K HA 0.462 4.782 4.320 0.000 0.000 0.262 63 K C -0.950 175.549 176.600 -0.169 0.000 0.961 63 K CA -0.655 55.465 56.287 -0.278 0.000 0.833 63 K CB 0.769 33.159 32.500 -0.182 0.000 1.102 63 K HN 0.277 nan 8.250 nan 0.000 0.436 64 F N 1.053 121.034 119.950 0.051 0.000 2.359 64 F HA 0.424 4.951 4.527 0.000 0.000 0.355 64 F C 0.670 176.520 175.800 0.083 0.000 1.132 64 F CA -1.130 56.907 58.000 0.062 0.000 1.246 64 F CB 0.103 39.137 39.000 0.057 0.000 1.569 64 F HN 0.688 nan 8.300 nan 0.000 0.561 65 G N 1.273 110.170 108.800 0.161 0.000 2.466 65 G HA2 0.311 4.271 3.960 0.000 0.000 0.279 65 G HA3 0.311 4.271 3.960 0.000 0.000 0.279 65 G C -0.777 174.310 174.900 0.313 0.000 1.410 65 G CA -0.208 44.993 45.100 0.169 0.000 1.065 65 G HN 0.843 nan 8.290 nan 0.000 0.547 66 F N -1.099 118.889 119.950 0.062 0.000 2.152 66 F HA -0.056 4.471 4.527 0.000 0.000 0.519 66 F C -0.055 175.781 175.800 0.061 0.000 1.288 66 F CA 0.108 58.142 58.000 0.057 0.000 1.663 66 F CB -1.138 37.898 39.000 0.060 0.000 2.676 66 F HN 1.155 nan 8.300 nan 0.000 0.722 67 T N 2.875 117.101 114.554 -0.547 0.000 2.881 67 T HA 0.562 4.912 4.350 0.000 0.000 0.290 67 T C 0.889 175.203 174.700 -0.643 0.000 1.000 67 T CA -0.127 61.683 62.100 -0.484 0.000 0.978 67 T CB 1.543 70.298 68.868 -0.188 0.000 0.997 67 T HN 1.703 nan 8.240 nan 0.000 0.443 68 S N 2.734 118.138 115.700 -0.493 0.000 2.425 68 S HA -0.376 4.094 4.470 0.000 0.000 0.256 68 S C 1.680 176.162 174.600 -0.197 0.000 1.101 68 S CA 1.568 59.577 58.200 -0.317 0.000 1.188 68 S CB -0.938 62.174 63.200 -0.146 0.000 1.085 68 S HN 1.019 nan 8.310 nan 0.000 0.439 69 R N 0.872 121.290 120.500 -0.137 0.000 3.953 69 R HA -0.186 4.154 4.340 0.000 0.000 0.340 69 R C 0.824 177.106 176.300 -0.029 0.000 1.195 69 R CA 1.761 57.820 56.100 -0.068 0.000 0.929 69 R CB -1.631 28.640 30.300 -0.048 0.000 1.402 69 R HN 0.857 nan 8.270 nan 0.000 0.540 70 K N -2.805 117.581 120.400 -0.024 0.000 2.937 70 K HA 0.251 4.571 4.320 0.000 0.000 0.194 70 K C 1.409 178.024 176.600 0.025 0.000 1.589 70 K CA 0.493 56.794 56.287 0.023 0.000 1.303 70 K CB -0.347 32.205 32.500 0.086 0.000 1.864 70 K HN 0.027 nan 8.250 nan 0.000 0.608 71 A N 1.448 124.277 122.820 0.015 0.000 2.076 71 A HA -0.058 4.262 4.320 0.000 0.000 0.220 71 A C 2.109 179.691 177.584 -0.004 0.000 1.160 71 A CA 1.869 53.919 52.037 0.021 0.000 0.653 71 A CB -0.651 18.348 19.000 -0.001 0.000 0.801 71 A HN 0.456 nan 8.150 nan 0.000 0.455 72 A N 0.407 123.211 122.820 -0.026 0.000 2.015 72 A HA -0.010 4.311 4.320 0.000 0.000 0.219 72 A C 1.916 179.471 177.584 -0.049 0.000 1.163 72 A CA 1.317 53.332 52.037 -0.036 0.000 0.646 72 A CB -0.623 18.352 19.000 -0.042 0.000 0.806 72 A HN 1.086 nan 8.150 nan 0.000 0.448 73 I N -4.107 116.421 120.570 -0.070 0.000 3.875 73 I HA 0.212 4.382 4.170 0.000 0.000 0.329 73 I C -0.160 175.880 176.117 -0.128 0.000 1.295 73 I CA 0.043 61.265 61.300 -0.131 0.000 1.129 73 I CB 0.106 37.972 38.000 -0.224 0.000 1.008 73 I HN -0.080 nan 8.210 nan 0.000 0.413 74 T N 2.387 116.922 114.554 -0.031 0.000 2.795 74 T HA 0.736 5.086 4.350 0.000 0.000 0.282 74 T C 0.182 174.894 174.700 0.021 0.000 0.980 74 T CA -0.276 61.847 62.100 0.039 0.000 1.012 74 T CB 1.650 70.583 68.868 0.108 0.000 0.936 74 T HN 0.436 nan 8.240 nan 0.000 0.457 75 A N 2.635 125.472 122.820 0.029 0.000 2.326 75 A HA 0.791 5.111 4.320 0.000 0.000 0.303 75 A C -0.246 177.353 177.584 0.026 0.000 1.164 75 A CA -0.682 51.365 52.037 0.017 0.000 0.929 75 A CB 0.877 19.882 19.000 0.009 0.000 1.363 75 A HN 0.771 nan 8.150 nan 0.000 0.498 76 E N 0.485 120.695 120.200 0.017 0.000 2.502 76 E HA 0.434 4.784 4.350 0.000 0.000 0.261 76 E C -1.354 175.254 176.600 0.013 0.000 0.974 76 E CA -0.250 56.160 56.400 0.017 0.000 0.795 76 E CB 0.572 30.279 29.700 0.012 0.000 1.385 76 E HN 0.567 nan 8.360 nan 0.000 0.400 77 I N 3.075 123.654 120.570 0.015 0.000 2.779 77 I HA 0.205 4.375 4.170 0.000 0.000 0.285 77 I C 0.480 176.603 176.117 0.009 0.000 1.134 77 I CA 0.109 61.416 61.300 0.012 0.000 1.398 77 I CB 0.663 38.671 38.000 0.014 0.000 1.404 77 I HN 0.392 nan 8.210 nan 0.000 0.587 78 R N 4.973 125.478 120.500 0.007 0.000 2.670 78 R HA 0.387 4.727 4.340 0.000 0.000 0.289 78 R C 0.563 176.866 176.300 0.005 0.000 0.965 78 R CA -0.886 55.217 56.100 0.006 0.000 0.899 78 R CB 1.648 31.950 30.300 0.005 0.000 1.173 78 R HN 0.571 nan 8.270 nan 0.000 0.456 79 L N 1.019 122.245 121.223 0.005 0.000 2.129 79 L HA -0.267 4.073 4.340 0.000 0.000 0.212 79 L C 2.113 178.985 176.870 0.004 0.000 1.087 79 L CA 1.859 56.702 54.840 0.004 0.000 0.757 79 L CB -0.497 41.565 42.059 0.004 0.000 0.896 79 L HN 0.781 nan 8.230 nan 0.000 0.434 80 S N -1.170 114.532 115.700 0.003 0.000 2.400 80 S HA -0.135 4.335 4.470 0.000 0.000 0.232 80 S C 0.879 175.480 174.600 0.003 0.000 1.025 80 S CA 0.878 59.079 58.200 0.003 0.000 0.993 80 S CB -0.528 62.673 63.200 0.002 0.000 0.808 80 S HN 0.415 nan 8.310 nan 0.000 0.478 81 D N 1.593 121.995 120.400 0.003 0.000 2.206 81 D HA 0.386 5.026 4.640 0.000 0.000 0.272 81 D C 1.666 177.968 176.300 0.004 0.000 1.196 81 D CA 0.145 54.147 54.000 0.003 0.000 1.012 81 D CB -0.242 40.561 40.800 0.004 0.000 1.139 81 D HN 0.262 nan 8.370 nan 0.000 0.522 82 L N -1.191 120.034 121.223 0.004 0.000 3.530 82 L HA -0.375 3.965 4.340 0.000 0.000 0.357 82 L C 1.857 178.729 176.870 0.003 0.000 2.051 82 L CA 1.792 56.634 54.840 0.004 0.000 2.804 82 L CB -1.576 40.486 42.059 0.005 0.000 1.640 82 L HN 0.461 nan 8.230 nan 0.000 0.757 83 A N 0.167 122.989 122.820 0.003 0.000 2.178 83 A HA -0.114 4.206 4.320 0.000 0.000 0.218 83 A C 1.591 179.176 177.584 0.002 0.000 1.157 83 A CA 1.876 53.915 52.037 0.002 0.000 0.689 83 A CB -0.441 18.560 19.000 0.002 0.000 0.787 83 A HN 0.692 nan 8.150 nan 0.000 0.465 84 K N -1.083 119.319 120.400 0.002 0.000 2.506 84 K HA 0.364 4.684 4.320 0.000 0.000 0.204 84 K C 0.264 176.865 176.600 0.002 0.000 1.045 84 K CA 0.025 56.313 56.287 0.002 0.000 1.074 84 K CB 0.224 32.724 32.500 0.001 0.000 0.842 84 K HN 0.012 nan 8.250 nan 0.000 0.514 85 V N 2.319 122.234 119.914 0.002 0.000 3.544 85 V HA -0.034 4.086 4.120 0.000 0.000 0.304 85 V C -0.307 175.788 176.094 0.002 0.000 1.256 85 V CA 0.489 62.790 62.300 0.003 0.000 1.232 85 V CB -1.609 30.216 31.823 0.004 0.000 1.065 85 V HN 0.674 nan 8.190 nan 0.000 0.423 86 E N 0.309 120.510 120.200 0.002 0.000 2.937 86 E HA -0.032 4.318 4.350 0.000 0.000 0.152 86 E C 0.450 177.051 176.600 0.002 0.000 1.769 86 E CA 1.309 57.710 56.400 0.002 0.000 0.688 86 E CB -1.255 28.445 29.700 0.001 0.000 1.091 86 E HN 1.273 nan 8.360 nan 0.000 0.362 87 G N 1.013 109.814 108.800 0.002 0.000 2.527 87 G HA2 -0.041 3.919 3.960 0.000 0.000 0.262 87 G HA3 -0.041 3.919 3.960 0.000 0.000 0.262 87 G C 0.756 175.657 174.900 0.003 0.000 1.153 87 G CA 0.399 45.500 45.100 0.002 0.000 0.954 87 G HN 1.428 nan 8.290 nan 0.000 0.552 88 G N -1.926 106.876 108.800 0.003 0.000 3.122 88 G HA2 0.654 4.614 3.960 0.000 0.000 0.180 88 G HA3 0.654 4.614 3.960 0.000 0.000 0.180 88 G C 0.829 175.732 174.900 0.004 0.000 1.279 88 G CA 0.869 45.971 45.100 0.003 0.000 0.987 88 G HN 2.339 nan 8.290 nan 0.000 0.589 89 V N -0.796 119.120 119.914 0.005 0.000 5.008 89 V HA -0.181 3.939 4.120 0.000 0.000 0.396 89 V C -0.047 176.051 176.094 0.007 0.000 0.688 89 V CA 0.186 62.490 62.300 0.006 0.000 1.527 89 V CB -0.766 31.061 31.823 0.006 0.000 1.817 89 V HN 0.773 nan 8.190 nan 0.000 0.473 90 V N 7.860 127.778 119.914 0.008 0.000 2.149 90 V HA 0.206 4.326 4.120 0.000 0.000 0.245 90 V C 0.962 177.063 176.094 0.012 0.000 1.349 90 V CA 0.198 62.503 62.300 0.009 0.000 1.289 90 V CB 0.266 32.095 31.823 0.010 0.000 1.401 90 V HN 0.909 nan 8.190 nan 0.000 0.501 91 D N 1.966 122.372 120.400 0.011 0.000 2.390 91 D HA 0.034 4.674 4.640 0.000 0.000 0.236 91 D C 1.513 177.824 176.300 0.019 0.000 1.189 91 D CA -0.059 53.949 54.000 0.014 0.000 0.887 91 D CB 1.309 42.115 40.800 0.011 0.000 1.198 91 D HN 0.382 nan 8.370 nan 0.000 0.444 92 L N 1.262 122.500 121.223 0.025 0.000 2.051 92 L HA -0.237 4.103 4.340 0.000 0.000 0.214 92 L C 1.671 178.556 176.870 0.025 0.000 1.076 92 L CA 1.247 56.108 54.840 0.035 0.000 0.758 92 L CB -0.881 41.206 42.059 0.046 0.000 0.890 92 L HN 0.367 nan 8.230 nan 0.000 0.433 93 N N -1.110 117.599 118.700 0.015 0.000 1.746 93 N HA 0.068 4.808 4.740 0.000 0.000 0.227 93 N C 1.019 176.532 175.510 0.005 0.000 1.154 93 N CA 0.580 53.633 53.050 0.006 0.000 1.033 93 N CB -0.425 38.063 38.487 0.001 0.000 1.387 93 N HN 0.122 nan 8.380 nan 0.000 0.443 94 T N 1.272 115.828 114.554 0.003 0.000 12.792 94 T HA -0.242 4.108 4.350 0.000 0.000 0.419 94 T C 1.612 176.313 174.700 0.001 0.000 1.441 94 T CA 2.659 64.760 62.100 0.003 0.000 2.374 94 T CB -1.570 67.301 68.868 0.005 0.000 2.832 94 T HN 0.387 nan 8.240 nan 0.000 0.733 95 L N 1.769 122.994 121.223 0.003 0.000 2.197 95 L HA -0.144 4.196 4.340 0.000 0.000 0.215 95 L C 2.415 179.283 176.870 -0.002 0.000 1.095 95 L CA 2.114 56.955 54.840 0.002 0.000 0.764 95 L CB -0.619 41.442 42.059 0.004 0.000 0.897 95 L HN 0.404 nan 8.230 nan 0.000 0.436 96 K N 0.277 120.675 120.400 -0.004 0.000 2.002 96 K HA -0.060 4.260 4.320 0.000 0.000 0.209 96 K C 2.094 178.690 176.600 -0.007 0.000 1.048 96 K CA 1.455 57.737 56.287 -0.008 0.000 0.930 96 K CB -0.400 32.093 32.500 -0.012 0.000 0.714 96 K HN 0.332 nan 8.250 nan 0.000 0.438 97 A N 0.691 123.508 122.820 -0.005 0.000 2.235 97 A HA 0.162 4.482 4.320 0.000 0.000 0.208 97 A C 1.721 179.303 177.584 -0.003 0.000 1.172 97 A CA 0.944 52.979 52.037 -0.004 0.000 0.786 97 A CB -0.193 18.805 19.000 -0.003 0.000 0.804 97 A HN 0.301 nan 8.150 nan 0.000 0.479 98 A N -0.640 122.178 122.820 -0.003 0.000 2.465 98 A HA 0.416 4.736 4.320 0.000 0.000 0.255 98 A C 0.333 177.916 177.584 -0.002 0.000 1.274 98 A CA -0.215 51.821 52.037 -0.002 0.000 0.920 98 A CB -0.421 18.578 19.000 -0.000 0.000 1.033 98 A HN 0.424 nan 8.150 nan 0.000 0.516 99 N N -0.740 117.957 118.700 -0.004 0.000 2.501 99 N HA -0.180 4.560 4.740 0.000 0.000 0.291 99 N C -0.226 175.282 175.510 -0.004 0.000 1.304 99 N CA 1.124 54.171 53.050 -0.005 0.000 0.686 99 N CB -0.905 37.580 38.487 -0.004 0.000 0.924 99 N HN 0.721 nan 8.380 nan 0.000 0.533 100 I N -0.619 119.948 120.570 -0.004 0.000 3.331 100 I HA 0.041 4.211 4.170 0.000 0.000 0.380 100 I C -0.573 175.542 176.117 -0.003 0.000 0.924 100 I CA -0.052 61.246 61.300 -0.003 0.000 0.991 100 I CB -0.076 37.923 38.000 -0.001 0.000 3.277 100 I HN 0.265 nan 8.210 nan 0.000 0.916 101 I N 0.757 121.323 120.570 -0.006 0.000 3.694 101 I HA 0.581 4.751 4.170 0.000 0.000 0.259 101 I C 0.787 176.895 176.117 -0.016 0.000 1.070 101 I CA 0.969 62.264 61.300 -0.009 0.000 1.833 101 I CB 0.453 38.449 38.000 -0.008 0.000 1.648 101 I HN 0.139 nan 8.210 nan 0.000 0.431 102 G N 1.152 109.940 108.800 -0.020 0.000 2.380 102 G HA2 0.114 4.074 3.960 0.000 0.000 0.250 102 G HA3 0.114 4.074 3.960 0.000 0.000 0.250 102 G C -0.067 174.814 174.900 -0.032 0.000 1.578 102 G CA -0.618 44.467 45.100 -0.026 0.000 0.974 102 G HN 0.046 nan 8.290 nan 0.000 0.680 103 I N 0.986 121.538 120.570 -0.029 0.000 2.290 103 I HA -0.267 3.903 4.170 0.000 0.000 0.253 103 I C 2.719 178.810 176.117 -0.044 0.000 1.112 103 I CA 1.767 63.048 61.300 -0.031 0.000 1.377 103 I CB 0.045 38.029 38.000 -0.026 0.000 1.060 103 I HN 0.582 nan 8.210 nan 0.000 0.428 104 Q N -0.192 119.577 119.800 -0.051 0.000 2.331 104 Q HA 0.095 4.435 4.340 0.000 0.000 0.203 104 Q C 1.014 176.953 176.000 -0.102 0.000 0.944 104 Q CA 0.310 56.072 55.803 -0.069 0.000 0.892 104 Q CB 0.065 28.767 28.738 -0.061 0.000 0.983 104 Q HN 0.372 nan 8.270 nan 0.000 0.482 105 I N 1.385 121.900 120.570 -0.092 0.000 3.094 105 I HA -0.157 4.013 4.170 0.000 0.000 0.291 105 I C 1.303 177.314 176.117 -0.176 0.000 1.250 105 I CA 1.102 62.329 61.300 -0.120 0.000 1.401 105 I CB 0.089 38.047 38.000 -0.069 0.000 1.343 105 I HN 0.238 nan 8.210 nan 0.000 0.599 106 E N 1.548 121.577 120.200 -0.285 0.000 2.783 106 E HA 0.164 4.514 4.350 0.000 0.000 0.205 106 E C -0.857 175.623 176.600 -0.199 0.000 0.955 106 E CA 0.096 56.261 56.400 -0.392 0.000 1.594 106 E CB 0.588 29.792 29.700 -0.825 0.000 1.686 106 E HN 0.363 nan 8.360 nan 0.000 0.902 107 F N 0.953 120.902 119.950 -0.002 0.000 2.522 107 F HA 0.786 5.313 4.527 0.000 0.000 0.324 107 F C 0.101 175.900 175.800 -0.002 0.000 1.077 107 F CA -1.490 56.509 58.000 -0.001 0.000 0.944 107 F CB 1.836 40.836 39.000 -0.000 0.000 1.175 107 F HN -0.081 nan 8.300 nan 0.000 0.468 108 A N 2.026 124.962 122.820 0.194 0.000 2.601 108 A HA 0.736 5.056 4.320 0.000 0.000 0.291 108 A C -1.388 176.238 177.584 0.070 0.000 1.075 108 A CA -1.019 51.078 52.037 0.101 0.000 0.671 108 A CB 1.931 20.969 19.000 0.064 0.000 1.277 108 A HN 0.557 nan 8.150 nan 0.000 0.417 109 K N 0.412 120.841 120.400 0.047 0.000 2.281 109 K HA 0.547 4.867 4.320 0.000 0.000 0.242 109 K C 0.687 177.301 176.600 0.023 0.000 0.971 109 K CA -0.717 55.589 56.287 0.030 0.000 0.834 109 K CB 2.005 34.520 32.500 0.024 0.000 1.181 109 K HN 0.355 nan 8.250 nan 0.000 0.435 110 V N 1.088 121.012 119.914 0.017 0.000 2.283 110 V HA -0.124 3.996 4.120 0.000 0.000 0.243 110 V C 0.686 176.786 176.094 0.011 0.000 1.039 110 V CA 0.777 63.084 62.300 0.013 0.000 1.016 110 V CB -0.486 31.343 31.823 0.010 0.000 0.650 110 V HN 0.686 nan 8.190 nan 0.000 0.449 111 I N -1.045 119.530 120.570 0.009 0.000 9.017 111 I HA -0.210 3.960 4.170 0.000 0.000 0.126 111 I C -0.452 175.669 176.117 0.006 0.000 1.835 111 I CA 0.263 61.567 61.300 0.008 0.000 2.084 111 I CB -0.990 37.015 38.000 0.009 0.000 3.884 111 I HN 0.335 nan 8.210 nan 0.000 0.183 112 L N 4.565 125.791 121.223 0.005 0.000 2.290 112 L HA 0.681 5.021 4.340 0.000 0.000 0.284 112 L C 0.922 177.794 176.870 0.004 0.000 1.078 112 L CA 0.391 55.234 54.840 0.004 0.000 0.815 112 L CB 1.422 43.482 42.059 0.003 0.000 1.162 112 L HN 0.799 nan 8.230 nan 0.000 0.435 113 A N 3.191 126.013 122.820 0.004 0.000 2.026 113 A HA 0.578 4.898 4.320 0.000 0.000 0.201 113 A C 1.309 178.894 177.584 0.003 0.000 1.318 113 A CA 0.537 52.576 52.037 0.003 0.000 0.857 113 A CB 0.233 19.235 19.000 0.003 0.000 0.939 113 A HN 1.379 nan 8.150 nan 0.000 0.476 114 G N -0.654 108.148 108.800 0.002 0.000 2.200 114 G HA2 0.086 4.046 3.960 0.000 0.000 0.145 114 G HA3 0.086 4.046 3.960 0.000 0.000 0.145 114 G C -0.539 174.362 174.900 0.002 0.000 1.021 114 G CA 0.106 45.207 45.100 0.002 0.000 0.720 114 G HN 0.487 nan 8.290 nan 0.000 0.494 115 E N -1.277 118.925 120.200 0.002 0.000 2.416 115 E HA 0.866 5.216 4.350 0.000 0.000 0.273 115 E C 0.276 176.877 176.600 0.002 0.000 0.935 115 E CA -0.229 56.172 56.400 0.002 0.000 0.784 115 E CB 2.889 32.590 29.700 0.002 0.000 1.301 115 E HN 0.858 nan 8.360 nan 0.000 0.454 116 V N -0.323 119.592 119.914 0.002 0.000 6.387 116 V HA -0.006 4.114 4.120 0.000 0.000 0.080 116 V C 0.338 176.433 176.094 0.002 0.000 0.968 116 V CA 1.282 63.584 62.300 0.002 0.000 0.764 116 V CB 0.128 31.953 31.823 0.002 0.000 1.166 116 V HN 0.813 nan 8.190 nan 0.000 0.709 117 T N 1.009 115.564 114.554 0.002 0.000 13.322 117 T HA -0.336 4.014 4.350 0.000 0.000 0.419 117 T C 0.852 175.553 174.700 0.002 0.000 1.441 117 T CA 2.824 64.925 62.100 0.002 0.000 2.359 117 T CB -2.033 66.836 68.868 0.001 0.000 2.804 117 T HN 1.727 nan 8.240 nan 0.000 0.600 118 T N 5.547 120.102 114.554 0.002 0.000 2.834 118 T HA 0.434 4.784 4.350 0.000 0.000 0.298 118 T C -2.842 171.859 174.700 0.002 0.000 0.966 118 T CA -1.449 60.652 62.100 0.002 0.000 1.141 118 T CB 0.701 69.570 68.868 0.002 0.000 0.905 118 T HN 0.149 nan 8.240 nan 0.000 0.535 119 P HA 0.263 nan 4.420 nan 0.000 0.267 119 P C -1.030 176.271 177.300 0.003 0.000 1.209 119 P CA -0.206 62.896 63.100 0.002 0.000 0.763 119 P CB 0.580 32.281 31.700 0.002 0.000 0.816 120 V N 2.387 122.303 119.914 0.003 0.000 3.040 120 V HA 0.627 4.747 4.120 0.000 0.000 0.312 120 V C 0.119 176.215 176.094 0.004 0.000 1.115 120 V CA -0.721 61.581 62.300 0.004 0.000 0.998 120 V CB 2.412 34.237 31.823 0.004 0.000 1.042 120 V HN 0.549 nan 8.190 nan 0.000 0.433 121 T N -0.639 113.918 114.554 0.004 0.000 3.155 121 T HA 0.505 4.855 4.350 0.000 0.000 0.384 121 T C -0.393 174.310 174.700 0.006 0.000 1.351 121 T CA -0.561 61.542 62.100 0.005 0.000 1.198 121 T CB 0.380 69.251 68.868 0.004 0.000 1.106 121 T HN 0.887 nan 8.240 nan 0.000 0.564 122 V N 1.255 121.173 119.914 0.007 0.000 2.694 122 V HA 0.450 4.570 4.120 0.000 0.000 0.306 122 V C 0.546 176.646 176.094 0.010 0.000 1.054 122 V CA -0.521 61.785 62.300 0.009 0.000 1.161 122 V CB 0.026 31.855 31.823 0.010 0.000 0.916 122 V HN 0.827 nan 8.190 nan 0.000 0.490 123 R N 3.199 123.707 120.500 0.012 0.000 2.599 123 R HA 0.544 4.884 4.340 0.000 0.000 0.295 123 R C 0.670 176.982 176.300 0.019 0.000 0.963 123 R CA 0.041 56.149 56.100 0.014 0.000 0.883 123 R CB 1.438 31.745 30.300 0.012 0.000 1.171 123 R HN 1.632 nan 8.270 nan 0.000 0.450 124 G N 3.259 112.071 108.800 0.020 0.000 2.386 124 G HA2 -0.258 3.702 3.960 0.000 0.000 0.295 124 G HA3 -0.258 3.702 3.960 0.000 0.000 0.295 124 G C -0.425 174.498 174.900 0.037 0.000 0.979 124 G CA 0.875 45.992 45.100 0.028 0.000 1.193 124 G HN 0.451 nan 8.290 nan 0.000 0.508 125 L N -2.188 119.053 121.223 0.029 0.000 2.816 125 L HA 0.763 5.103 4.340 0.000 0.000 0.262 125 L C 0.399 177.281 176.870 0.020 0.000 1.106 125 L CA -1.436 53.425 54.840 0.034 0.000 0.973 125 L CB 1.526 43.605 42.059 0.033 0.000 1.570 125 L HN 0.245 nan 8.230 nan 0.000 0.379 126 R N -0.728 119.784 120.500 0.021 0.000 2.939 126 R HA 0.896 5.236 4.340 0.000 0.000 0.254 126 R C -1.688 174.619 176.300 0.011 0.000 1.123 126 R CA -0.675 55.430 56.100 0.009 0.000 1.020 126 R CB 2.381 32.683 30.300 0.003 0.000 1.206 126 R HN 0.312 nan 8.270 nan 0.000 0.491 127 V N -0.100 119.817 119.914 0.005 0.000 3.177 127 V HA 0.364 4.484 4.120 0.000 0.000 0.287 127 V C -0.976 175.120 176.094 0.003 0.000 1.465 127 V CA -0.539 61.764 62.300 0.006 0.000 1.020 127 V CB 2.347 34.174 31.823 0.005 0.000 1.152 127 V HN 0.975 nan 8.190 nan 0.000 0.448 128 T N 1.805 116.361 114.554 0.004 0.000 2.788 128 T HA 0.284 4.634 4.350 0.000 0.000 0.287 128 T C 0.894 175.595 174.700 0.001 0.000 1.007 128 T CA 0.197 62.299 62.100 0.002 0.000 1.005 128 T CB 0.712 69.582 68.868 0.003 0.000 1.012 128 T HN 1.085 nan 8.240 nan 0.000 0.530 129 K N -0.300 120.100 120.400 0.000 0.000 2.525 129 K HA 0.202 4.522 4.320 0.000 0.000 0.192 129 K C 1.695 178.296 176.600 0.000 0.000 1.029 129 K CA 0.507 56.794 56.287 -0.000 0.000 1.029 129 K CB -0.241 32.258 32.500 -0.001 0.000 0.814 129 K HN 0.674 nan 8.250 nan 0.000 0.503 130 G N 0.253 109.054 108.800 0.001 0.000 2.673 130 G HA2 0.082 4.042 3.960 0.000 0.000 0.208 130 G HA3 0.082 4.042 3.960 0.000 0.000 0.208 130 G C 1.387 176.288 174.900 0.002 0.000 1.128 130 G CA 0.208 45.308 45.100 0.001 0.000 0.805 130 G HN 0.345 nan 8.290 nan 0.000 0.526 131 A N 0.324 123.145 122.820 0.002 0.000 2.238 131 A HA 0.311 4.631 4.320 0.000 0.000 0.210 131 A C 2.073 179.659 177.584 0.003 0.000 1.179 131 A CA 0.906 52.945 52.037 0.003 0.000 0.827 131 A CB -0.174 18.828 19.000 0.004 0.000 0.856 131 A HN 0.288 nan 8.150 nan 0.000 0.488 132 R N -0.016 120.485 120.500 0.002 0.000 2.057 132 R HA 0.000 4.340 4.340 0.000 0.000 0.229 132 R C 2.053 178.354 176.300 0.001 0.000 1.136 132 R CA 1.405 57.506 56.100 0.002 0.000 0.952 132 R CB -0.303 29.998 30.300 0.001 0.000 0.848 132 R HN 0.343 nan 8.270 nan 0.000 0.430 133 A N 0.452 123.273 122.820 0.001 0.000 2.067 133 A HA 0.124 4.444 4.320 0.000 0.000 0.217 133 A C 2.180 179.764 177.584 0.001 0.000 1.156 133 A CA 1.064 53.101 52.037 0.001 0.000 0.683 133 A CB -0.323 18.678 19.000 0.001 0.000 0.808 133 A HN 0.541 nan 8.150 nan 0.000 0.455 134 A N 0.237 123.058 122.820 0.002 0.000 1.855 134 A HA -0.072 4.248 4.320 0.000 0.000 0.215 134 A C 2.148 179.733 177.584 0.002 0.000 1.191 134 A CA 1.452 53.490 52.037 0.002 0.000 0.613 134 A CB -0.570 18.431 19.000 0.002 0.000 0.829 134 A HN 0.601 nan 8.150 nan 0.000 0.442 135 I N -0.556 120.015 120.570 0.002 0.000 2.202 135 I HA -0.215 3.955 4.170 0.000 0.000 0.242 135 I C 2.283 178.402 176.117 0.002 0.000 1.091 135 I CA 1.763 63.065 61.300 0.003 0.000 1.368 135 I CB -0.284 37.718 38.000 0.003 0.000 1.058 135 I HN 0.439 nan 8.210 nan 0.000 0.410 136 E N 0.957 121.158 120.200 0.002 0.000 2.160 136 E HA -0.248 4.102 4.350 0.000 0.000 0.195 136 E C 2.224 178.825 176.600 0.001 0.000 0.991 136 E CA 1.141 57.542 56.400 0.002 0.000 0.810 136 E CB -0.232 29.469 29.700 0.001 0.000 0.742 136 E HN 0.670 nan 8.360 nan 0.000 0.466 137 A N 1.456 124.277 122.820 0.001 0.000 1.958 137 A HA -0.145 4.175 4.320 0.000 0.000 0.221 137 A C 1.864 179.449 177.584 0.001 0.000 1.178 137 A CA 1.711 53.749 52.037 0.001 0.000 0.642 137 A CB -0.262 18.739 19.000 0.001 0.000 0.816 137 A HN 0.224 nan 8.150 nan 0.000 0.453 138 A N -0.964 121.857 122.820 0.002 0.000 3.249 138 A HA 0.508 4.828 4.320 0.000 0.000 0.297 138 A C 1.112 178.697 177.584 0.002 0.000 1.302 138 A CA 0.359 52.397 52.037 0.002 0.000 1.074 138 A CB -1.286 17.715 19.000 0.002 0.000 1.132 138 A HN 1.923 nan 8.150 nan 0.000 0.575 139 G N 0.522 109.323 108.800 0.002 0.000 2.393 139 G HA2 0.013 3.973 3.960 0.000 0.000 0.299 139 G HA3 0.013 3.973 3.960 0.000 0.000 0.299 139 G C 0.561 175.462 174.900 0.002 0.000 0.990 139 G CA 0.396 45.497 45.100 0.002 0.000 1.118 139 G HN 1.430 nan 8.290 nan 0.000 0.513 140 G N -0.575 108.226 108.800 0.002 0.000 2.451 140 G HA2 0.631 4.591 3.960 0.000 0.000 0.303 140 G HA3 0.631 4.591 3.960 0.000 0.000 0.303 140 G C -0.276 174.625 174.900 0.002 0.000 1.166 140 G CA -0.353 44.748 45.100 0.002 0.000 0.884 140 G HN 0.463 nan 8.290 nan 0.000 0.514 141 K N 0.967 121.368 120.400 0.003 0.000 2.468 141 K HA 0.446 4.766 4.320 0.000 0.000 0.252 141 K C -1.573 175.029 176.600 0.004 0.000 0.932 141 K CA -0.719 55.570 56.287 0.003 0.000 0.794 141 K CB 1.978 34.480 32.500 0.003 0.000 1.241 141 K HN 0.261 nan 8.250 nan 0.000 0.428 142 I N 4.927 125.499 120.570 0.003 0.000 2.354 142 I HA 0.131 4.301 4.170 0.000 0.000 0.292 142 I C 1.532 177.651 176.117 0.003 0.000 0.989 142 I CA -0.387 60.914 61.300 0.003 0.000 1.188 142 I CB 1.717 39.718 38.000 0.002 0.000 1.342 142 I HN 0.684 nan 8.210 nan 0.000 0.457 143 E N 4.576 124.779 120.200 0.005 0.000 2.004 143 E HA -0.028 4.322 4.350 0.000 0.000 0.194 143 E C 0.209 176.811 176.600 0.004 0.000 0.981 143 E CA 0.497 56.900 56.400 0.005 0.000 0.842 143 E CB -0.223 29.482 29.700 0.009 0.000 0.796 143 E HN 0.542 nan 8.360 nan 0.000 0.477 144 E N 0.000 120.202 120.200 0.003 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 144 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440