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 3i1p_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 0.527 121.749 121.223 -0.000 0.000 2.130 3 L HA 0.327 4.667 4.340 -0.000 0.000 0.200 3 L C 1.546 178.415 176.870 -0.000 0.000 1.075 3 L CA 1.617 56.457 54.840 -0.000 0.000 0.768 3 L CB -0.980 41.079 42.059 -0.000 0.000 0.933 3 L HN 0.599 nan 8.230 nan 0.000 0.451 4 N N -0.040 118.660 118.700 -0.000 0.000 1.409 4 N HA -0.360 4.380 4.740 -0.000 0.000 0.113 4 N C 0.158 175.668 175.510 -0.000 0.000 0.398 4 N CA 3.225 56.275 53.050 -0.000 0.000 0.788 4 N CB -0.777 37.710 38.487 -0.000 0.000 0.637 4 N HN 0.744 nan 8.380 nan 0.000 1.398 5 T N 0.367 114.921 114.554 -0.000 0.000 4.622 5 T HA 0.390 4.740 4.350 -0.000 0.000 0.223 5 T C -0.004 174.696 174.700 -0.000 0.000 0.939 5 T CA 0.205 62.305 62.100 -0.000 0.000 1.070 5 T CB -0.413 68.456 68.868 -0.000 0.000 1.391 5 T HN 0.239 nan 8.240 nan 0.000 1.063 6 L N 2.380 123.603 121.223 -0.000 0.000 2.541 6 L HA 0.488 4.828 4.340 -0.000 0.000 0.266 6 L C -0.377 176.493 176.870 -0.000 0.000 0.966 6 L CA -0.381 54.459 54.840 -0.000 0.000 0.871 6 L CB 1.743 43.802 42.059 -0.000 0.000 1.232 6 L HN 0.662 nan 8.230 nan 0.000 0.408 7 S N 4.329 120.029 115.700 -0.000 0.000 2.634 7 S HA 0.831 5.301 4.470 -0.000 0.000 0.296 7 S C -2.561 172.039 174.600 -0.000 0.000 1.104 7 S CA -0.978 57.222 58.200 -0.000 0.000 0.920 7 S CB 1.779 64.979 63.200 -0.000 0.000 1.111 7 S HN 0.506 nan 8.310 nan 0.000 0.493 8 P HA 0.513 nan 4.420 nan 0.000 0.278 8 P C 0.050 177.350 177.300 -0.000 0.000 1.266 8 P CA -0.470 62.630 63.100 -0.000 0.000 0.807 8 P CB 0.409 32.109 31.700 -0.000 0.000 1.094 9 A N 0.491 123.311 122.820 -0.000 0.000 2.552 9 A HA -0.046 4.274 4.320 -0.000 0.000 0.241 9 A C 0.483 178.067 177.584 -0.000 0.000 1.103 9 A CA 0.109 52.146 52.037 -0.000 0.000 0.789 9 A CB -0.509 18.491 19.000 -0.000 0.000 1.050 9 A HN 0.701 nan 8.150 nan 0.000 0.515 10 E N -0.388 119.812 120.200 0.000 0.000 2.283 10 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 10 E C 1.090 177.690 176.600 0.000 0.000 1.027 10 E CA 0.468 56.868 56.400 0.000 0.000 0.843 10 E CB 0.364 30.064 29.700 0.000 0.000 1.062 10 E HN 1.424 nan 8.360 nan 0.000 0.401 11 G N 3.168 111.968 108.800 0.000 0.000 2.233 11 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.270 11 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.270 11 G C 0.773 175.673 174.900 -0.000 0.000 1.011 11 G CA 1.035 46.135 45.100 -0.000 0.000 0.762 11 G HN 0.633 nan 8.290 nan 0.000 0.511 12 S N -1.685 114.015 115.700 -0.000 0.000 2.496 12 S HA 0.289 4.759 4.470 -0.000 0.000 0.224 12 S C 0.977 175.577 174.600 -0.000 0.000 0.996 12 S CA 0.773 58.972 58.200 -0.000 0.000 0.927 12 S CB 0.605 63.804 63.200 -0.000 0.000 0.774 12 S HN 0.401 nan 8.310 nan 0.000 0.524 13 K N 0.953 121.353 120.400 -0.000 0.000 2.281 13 K HA 0.529 4.849 4.320 -0.000 0.000 0.242 13 K C -0.360 176.240 176.600 -0.000 0.000 0.971 13 K CA -0.602 55.684 56.287 -0.000 0.000 0.834 13 K CB 1.191 33.691 32.500 -0.000 0.000 1.181 13 K HN -0.110 nan 8.250 nan 0.000 0.435 14 K N 0.835 121.235 120.400 -0.001 0.000 3.012 14 K HA 0.303 4.623 4.320 -0.000 0.000 0.207 14 K C -0.340 176.259 176.600 -0.001 0.000 1.130 14 K CA -0.093 56.194 56.287 -0.001 0.000 1.021 14 K CB 0.650 33.150 32.500 -0.001 0.000 0.736 14 K HN 0.873 nan 8.250 nan 0.000 0.448 15 A N 0.071 122.891 122.820 -0.001 0.000 6.484 15 A HA -0.120 4.200 4.320 -0.000 0.000 0.261 15 A C 0.314 177.897 177.584 -0.001 0.000 2.084 15 A CA 0.642 52.679 52.037 -0.001 0.000 0.721 15 A CB -1.300 17.700 19.000 -0.001 0.000 1.059 15 A HN 0.466 nan 8.150 nan 0.000 0.382 16 G N -0.637 108.162 108.800 -0.002 0.000 2.666 16 G HA2 0.662 4.622 3.960 -0.000 0.000 0.303 16 G HA3 0.662 4.622 3.960 -0.000 0.000 0.303 16 G C -0.266 174.633 174.900 -0.002 0.000 1.412 16 G CA 0.010 45.109 45.100 -0.002 0.000 0.979 16 G HN 1.394 nan 8.290 nan 0.000 0.507 17 K N 2.879 123.278 120.400 -0.003 0.000 2.440 17 K HA 0.031 4.351 4.320 -0.000 0.000 0.275 17 K C 0.620 177.218 176.600 -0.004 0.000 1.082 17 K CA -0.094 56.191 56.287 -0.003 0.000 1.135 17 K CB 1.100 33.598 32.500 -0.004 0.000 0.864 17 K HN 0.357 nan 8.250 nan 0.000 0.479 18 R N 1.915 122.413 120.500 -0.004 0.000 2.052 18 R HA 0.028 4.368 4.340 -0.000 0.000 0.224 18 R C 0.502 176.799 176.300 -0.005 0.000 1.165 18 R CA 0.403 56.501 56.100 -0.004 0.000 0.939 18 R CB -1.032 29.267 30.300 -0.003 0.000 0.834 18 R HN 0.817 nan 8.270 nan 0.000 0.435 19 L N -0.586 120.634 121.223 -0.006 0.000 1.216 19 L HA -0.174 4.166 4.340 -0.000 0.000 0.393 19 L C -0.058 176.806 176.870 -0.009 0.000 1.003 19 L CA 0.972 55.807 54.840 -0.009 0.000 1.226 19 L CB -0.410 41.643 42.059 -0.009 0.000 0.676 19 L HN 0.714 nan 8.230 nan 0.000 0.362 20 G N 4.014 112.807 108.800 -0.011 0.000 2.368 20 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.290 20 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.290 20 G C -0.065 174.831 174.900 -0.007 0.000 1.098 20 G CA 0.520 45.613 45.100 -0.011 0.000 1.073 20 G HN 1.847 nan 8.290 nan 0.000 0.511 21 R N -0.672 119.825 120.500 -0.005 0.000 3.072 21 R HA 0.595 4.935 4.340 -0.000 0.000 0.293 21 R C 0.386 176.684 176.300 -0.002 0.000 1.210 21 R CA -0.120 55.978 56.100 -0.003 0.000 1.121 21 R CB 0.728 31.026 30.300 -0.003 0.000 1.286 21 R HN 2.066 nan 8.270 nan 0.000 0.393 22 G N 1.696 110.495 108.800 -0.000 0.000 2.655 22 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.680 22 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.680 22 G C -0.265 174.636 174.900 0.002 0.000 1.302 22 G CA -0.155 44.946 45.100 0.001 0.000 0.872 22 G HN 0.419 nan 8.290 nan 0.000 0.540 23 I N 0.686 121.258 120.570 0.003 0.000 3.300 23 I HA 0.290 4.460 4.170 -0.000 0.000 0.279 23 I C 2.798 178.917 176.117 0.003 0.000 1.172 23 I CA 1.716 63.018 61.300 0.004 0.000 1.431 23 I CB -0.251 37.753 38.000 0.006 0.000 1.240 23 I HN 0.819 nan 8.210 nan 0.000 0.453 24 G N 0.165 108.967 108.800 0.003 0.000 2.484 24 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 24 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 24 G C 1.681 176.582 174.900 0.001 0.000 1.130 24 G CA 0.943 46.044 45.100 0.002 0.000 0.784 24 G HN 0.456 nan 8.290 nan 0.000 0.543 25 S N -0.097 115.604 115.700 0.001 0.000 2.440 25 S HA 0.168 4.638 4.470 -0.000 0.000 0.238 25 S C 2.068 176.667 174.600 -0.001 0.000 1.010 25 S CA 1.213 59.413 58.200 -0.001 0.000 0.972 25 S CB -0.454 62.745 63.200 -0.002 0.000 0.774 25 S HN 1.537 nan 8.310 nan 0.000 0.501 26 G N 0.389 109.188 108.800 -0.001 0.000 2.143 26 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.249 26 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.249 26 G C 0.406 175.304 174.900 -0.004 0.000 0.981 26 G CA 0.499 45.599 45.100 -0.001 0.000 0.665 26 G HN 0.583 nan 8.290 nan 0.000 0.528 27 L N -0.919 120.300 121.223 -0.006 0.000 3.337 27 L HA 0.368 4.708 4.340 -0.000 0.000 0.313 27 L C 1.887 178.748 176.870 -0.015 0.000 1.071 27 L CA 0.167 55.000 54.840 -0.011 0.000 1.192 27 L CB -0.232 41.820 42.059 -0.010 0.000 1.895 27 L HN 0.355 nan 8.230 nan 0.000 0.596 28 G N 1.309 110.103 108.800 -0.010 0.000 2.707 28 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.231 28 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.231 28 G C 0.137 175.028 174.900 -0.015 0.000 1.246 28 G CA 0.432 45.526 45.100 -0.010 0.000 0.852 28 G HN 0.367 nan 8.290 nan 0.000 0.584 29 K N -0.093 120.298 120.400 -0.015 0.000 6.012 29 K HA -0.173 4.147 4.320 -0.000 0.000 0.567 29 K C 0.073 176.642 176.600 -0.052 0.000 1.451 29 K CA 1.038 57.312 56.287 -0.021 0.000 1.465 29 K CB -1.708 30.789 32.500 -0.004 0.000 1.828 29 K HN 2.663 nan 8.250 nan 0.000 0.335 30 T N -0.441 114.079 114.554 -0.058 0.000 0.600 30 T HA -0.099 4.251 4.350 -0.000 0.000 0.767 30 T C 0.392 175.053 174.700 -0.064 0.000 0.991 30 T CA 0.435 62.484 62.100 -0.084 0.000 4.044 30 T CB -1.203 67.563 68.868 -0.170 0.000 2.284 30 T HN 1.339 nan 8.240 nan 0.000 0.395 31 G N 2.577 111.349 108.800 -0.047 0.000 2.916 31 G HA2 0.576 4.536 3.960 -0.000 0.000 0.280 31 G HA3 0.576 4.536 3.960 -0.000 0.000 0.280 31 G C 1.372 176.250 174.900 -0.036 0.000 0.758 31 G CA 0.120 45.200 45.100 -0.034 0.000 1.993 31 G HN 2.490 nan 8.290 nan 0.000 0.564 32 G N 1.192 109.967 108.800 -0.042 0.000 2.393 32 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.299 32 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.299 32 G C 0.941 175.816 174.900 -0.042 0.000 0.990 32 G CA 0.483 45.560 45.100 -0.038 0.000 1.118 32 G HN 0.697 nan 8.290 nan 0.000 0.513 33 R N -0.807 119.652 120.500 -0.068 0.000 2.435 33 R HA 0.417 4.757 4.340 -0.000 0.000 0.221 33 R C 1.767 178.016 176.300 -0.085 0.000 0.885 33 R CA 0.756 56.818 56.100 -0.063 0.000 1.018 33 R CB 0.491 30.755 30.300 -0.060 0.000 1.259 33 R HN 1.455 nan 8.270 nan 0.000 0.597 34 G N 0.724 109.426 108.800 -0.163 0.000 2.499 34 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 34 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 34 G C -0.998 173.637 174.900 -0.442 0.000 1.251 34 G CA -0.262 44.702 45.100 -0.227 0.000 0.917 34 G HN 0.423 nan 8.290 nan 0.000 0.580 35 H N 0.430 119.503 119.070 0.006 0.000 2.679 35 H HA 0.743 5.299 4.556 -0.000 0.000 0.367 35 H C 0.726 176.058 175.328 0.007 0.000 1.162 35 H CA -0.038 56.013 56.048 0.006 0.000 1.181 35 H CB 1.641 31.406 29.762 0.005 0.000 1.693 35 H HN 0.974 nan 8.280 nan 0.000 0.538 36 K N 0.192 120.664 120.400 0.120 0.000 2.140 36 K HA -0.145 4.175 4.320 -0.000 0.000 0.322 36 K C 0.588 177.217 176.600 0.049 0.000 1.645 36 K CA 1.331 57.661 56.287 0.072 0.000 0.779 36 K CB -0.929 31.614 32.500 0.071 0.000 0.959 36 K HN 1.210 nan 8.250 nan 0.000 0.857 37 G N -0.281 108.543 108.800 0.041 0.000 2.828 37 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.463 37 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.463 37 G C 0.114 175.032 174.900 0.029 0.000 1.394 37 G CA 0.769 45.890 45.100 0.035 0.000 0.862 37 G HN 0.700 nan 8.290 nan 0.000 0.540 38 Q N -0.591 119.228 119.800 0.031 0.000 2.302 38 Q HA 0.116 4.456 4.340 -0.000 0.000 0.202 38 Q C 1.597 177.613 176.000 0.026 0.000 0.936 38 Q CA 0.851 56.672 55.803 0.030 0.000 0.886 38 Q CB -0.099 28.663 28.738 0.040 0.000 0.986 38 Q HN 0.496 nan 8.270 nan 0.000 0.487 39 K N 0.991 121.407 120.400 0.026 0.000 3.165 39 K HA 0.053 4.373 4.320 -0.000 0.000 0.270 39 K C 0.205 176.810 176.600 0.009 0.000 1.111 39 K CA 0.221 56.519 56.287 0.019 0.000 1.216 39 K CB 0.386 32.898 32.500 0.020 0.000 1.229 39 K HN 0.229 nan 8.250 nan 0.000 0.435 40 S N -0.681 115.023 115.700 0.007 0.000 4.585 40 S HA 0.156 4.626 4.470 -0.000 0.000 0.155 40 S C -0.323 174.277 174.600 0.000 0.000 0.954 40 S CA -0.776 57.422 58.200 -0.002 0.000 1.213 40 S CB 0.220 63.416 63.200 -0.007 0.000 1.901 40 S HN 0.204 nan 8.310 nan 0.000 0.805 41 R N 2.344 122.846 120.500 0.004 0.000 3.856 41 R HA -0.086 4.254 4.340 -0.000 0.000 0.090 41 R C 0.014 176.316 176.300 0.003 0.000 0.558 41 R CA 0.475 56.578 56.100 0.005 0.000 0.705 41 R CB -1.595 28.710 30.300 0.009 0.000 1.208 41 R HN 0.673 nan 8.270 nan 0.000 0.192 42 S N 1.742 117.443 115.700 0.001 0.000 2.811 42 S HA 0.220 4.690 4.470 -0.000 0.000 0.325 42 S C 0.860 175.461 174.600 0.001 0.000 1.224 42 S CA 1.044 59.244 58.200 0.000 0.000 1.125 42 S CB -0.268 62.932 63.200 -0.000 0.000 0.867 42 S HN 1.133 nan 8.310 nan 0.000 0.512 43 G N 3.730 112.531 108.800 0.002 0.000 2.587 43 G HA2 0.112 4.072 3.960 -0.000 0.000 0.245 43 G HA3 0.112 4.072 3.960 -0.000 0.000 0.245 43 G C 0.076 174.979 174.900 0.005 0.000 0.959 43 G CA -0.232 44.869 45.100 0.003 0.000 1.268 43 G HN 1.379 nan 8.290 nan 0.000 0.448 44 G N -0.021 108.784 108.800 0.009 0.000 2.618 44 G HA2 0.970 4.930 3.960 -0.000 0.000 0.280 44 G HA3 0.970 4.930 3.960 -0.000 0.000 0.280 44 G C 0.009 174.921 174.900 0.021 0.000 1.458 44 G CA 0.653 45.761 45.100 0.014 0.000 1.224 44 G HN 2.277 nan 8.290 nan 0.000 0.576 45 G N 0.145 108.962 108.800 0.029 0.000 2.351 45 G HA2 0.548 4.508 3.960 -0.000 0.000 0.296 45 G HA3 0.548 4.508 3.960 -0.000 0.000 0.296 45 G C -0.141 174.792 174.900 0.055 0.000 1.685 45 G CA 0.222 45.348 45.100 0.043 0.000 0.936 45 G HN 1.819 nan 8.290 nan 0.000 0.714 46 V N 0.010 119.981 119.914 0.096 0.000 3.843 46 V HA 0.798 4.918 4.120 -0.000 0.000 0.289 46 V C 0.762 176.914 176.094 0.097 0.000 1.065 46 V CA 0.101 62.478 62.300 0.128 0.000 1.079 46 V CB 0.330 32.347 31.823 0.323 0.000 1.192 46 V HN 1.314 nan 8.190 nan 0.000 0.464 47 R N 0.367 120.929 120.500 0.103 0.000 2.573 47 R HA 0.561 4.901 4.340 -0.000 0.000 0.272 47 R C -0.080 176.285 176.300 0.107 0.000 1.009 47 R CA -0.877 55.269 56.100 0.076 0.000 1.059 47 R CB 0.053 30.377 30.300 0.040 0.000 1.112 47 R HN 0.806 nan 8.270 nan 0.000 0.517 48 R N 1.087 121.625 120.500 0.063 0.000 2.723 48 R HA 0.292 4.632 4.340 -0.000 0.000 0.358 48 R C 0.341 176.685 176.300 0.072 0.000 0.966 48 R CA 0.542 56.673 56.100 0.053 0.000 1.022 48 R CB -0.675 29.634 30.300 0.014 0.000 0.945 48 R HN 1.032 nan 8.270 nan 0.000 0.420 49 G N 2.013 110.893 108.800 0.132 0.000 2.370 49 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.174 49 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.174 49 G C -0.290 174.811 174.900 0.335 0.000 1.002 49 G CA -0.637 44.592 45.100 0.216 0.000 0.730 49 G HN 0.550 nan 8.290 nan 0.000 0.497 50 F N 1.678 121.690 119.950 0.104 0.000 2.385 50 F HA 0.649 5.176 4.527 -0.000 0.000 0.336 50 F C 0.767 176.596 175.800 0.049 0.000 1.100 50 F CA -0.451 57.594 58.000 0.075 0.000 1.116 50 F CB 1.157 40.188 39.000 0.051 0.000 1.166 50 F HN 0.033 nan 8.300 nan 0.000 0.511 51 E N 3.265 122.935 120.200 -0.883 0.000 3.105 51 E HA 0.248 4.598 4.350 -0.000 0.000 0.198 51 E C 0.665 176.801 176.600 -0.773 0.000 0.976 51 E CA 0.294 56.321 56.400 -0.621 0.000 1.219 51 E CB 1.023 30.558 29.700 -0.275 0.000 1.081 51 E HN 1.042 nan 8.360 nan 0.000 0.464 52 G N 0.119 108.062 108.800 -1.429 0.000 2.194 52 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 52 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 52 G C 0.929 175.664 174.900 -0.274 0.000 0.987 52 G CA -0.145 44.563 45.100 -0.653 0.000 0.635 52 G HN 0.796 nan 8.290 nan 0.000 0.520 53 G N -0.888 107.721 108.800 -0.317 0.000 2.428 53 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.199 53 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.199 53 G C 0.262 175.194 174.900 0.054 0.000 1.005 53 G CA 0.945 46.170 45.100 0.208 0.000 0.671 53 G HN 1.327 nan 8.290 nan 0.000 0.485 54 Q N 1.102 120.856 119.800 -0.077 0.000 2.247 54 Q HA 0.358 4.698 4.340 -0.000 0.000 0.288 54 Q C 0.826 176.784 176.000 -0.069 0.000 1.079 54 Q CA -0.293 55.468 55.803 -0.071 0.000 0.932 54 Q CB 0.196 28.874 28.738 -0.099 0.000 1.133 54 Q HN 0.414 nan 8.270 nan 0.000 0.377 55 M N 7.980 127.547 119.600 -0.055 0.000 2.563 55 M HA -0.036 4.444 4.480 -0.000 0.000 0.423 55 M C -2.255 173.956 176.300 -0.149 0.000 1.706 55 M CA -0.535 54.712 55.300 -0.088 0.000 1.001 55 M CB 0.176 32.728 32.600 -0.079 0.000 2.123 55 M HN 0.389 nan 8.290 nan 0.000 0.494 56 P HA -0.120 nan 4.420 nan 0.000 0.267 56 P C 0.748 177.864 177.300 -0.306 0.000 1.195 56 P CA -0.099 62.818 63.100 -0.305 0.000 0.773 56 P CB 0.406 31.713 31.700 -0.656 0.000 0.837 57 L N 4.131 125.281 121.223 -0.122 0.000 1.978 57 L HA -0.261 4.079 4.340 -0.000 0.000 0.218 57 L C 2.291 179.137 176.870 -0.040 0.000 1.075 57 L CA 2.040 56.859 54.840 -0.035 0.000 0.767 57 L CB -1.630 40.463 42.059 0.056 0.000 0.890 57 L HN 0.530 nan 8.230 nan 0.000 0.434 58 Y N -1.796 118.501 120.300 -0.006 0.000 2.384 58 Y HA -0.119 4.431 4.550 0.000 0.000 0.289 58 Y C 2.323 178.212 175.900 -0.017 0.000 1.152 58 Y CA 1.035 59.125 58.100 -0.016 0.000 1.258 58 Y CB -0.805 37.646 38.460 -0.015 0.000 0.979 58 Y HN 0.095 nan 8.280 nan 0.000 0.549 59 R N 0.490 120.701 120.500 -0.482 0.000 2.223 59 R HA 0.124 4.464 4.340 -0.000 0.000 0.198 59 R C 2.087 178.293 176.300 -0.156 0.000 0.984 59 R CA 0.501 56.417 56.100 -0.306 0.000 1.018 59 R CB 0.021 30.081 30.300 -0.401 0.000 0.945 59 R HN 0.452 nan 8.270 nan 0.000 0.479 60 R N 0.050 120.468 120.500 -0.138 0.000 2.073 60 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 60 R C 0.212 176.487 176.300 -0.040 0.000 1.120 60 R CA 0.698 56.754 56.100 -0.073 0.000 0.967 60 R CB -0.209 30.056 30.300 -0.057 0.000 0.862 60 R HN -0.068 nan 8.270 nan 0.000 0.436 61 L N 2.489 123.695 121.223 -0.029 0.000 2.334 61 L HA 0.269 4.609 4.340 -0.000 0.000 0.277 61 L C -1.626 175.233 176.870 -0.019 0.000 1.075 61 L CA -2.231 52.604 54.840 -0.007 0.000 0.804 61 L CB 0.599 42.664 42.059 0.011 0.000 1.174 61 L HN 0.013 nan 8.230 nan 0.000 0.438 62 P HA 0.245 nan 4.420 nan 0.000 0.297 62 P C -1.559 175.686 177.300 -0.093 0.000 1.303 62 P CA -0.617 62.467 63.100 -0.027 0.000 0.753 62 P CB 0.572 32.276 31.700 0.006 0.000 1.281 63 K N -0.240 120.097 120.400 -0.105 0.000 2.579 63 K HA 0.364 4.684 4.320 -0.000 0.000 0.250 63 K C -0.073 176.439 176.600 -0.148 0.000 0.952 63 K CA -0.619 55.524 56.287 -0.239 0.000 0.857 63 K CB 0.562 32.968 32.500 -0.158 0.000 1.123 63 K HN 0.239 nan 8.250 nan 0.000 0.433 64 F N 0.607 120.585 119.950 0.047 0.000 2.703 64 F HA 0.250 4.777 4.527 0.000 0.000 0.299 64 F C 0.756 176.604 175.800 0.080 0.000 1.229 64 F CA -1.144 56.886 58.000 0.049 0.000 1.430 64 F CB -0.984 38.042 39.000 0.043 0.000 1.053 64 F HN 0.644 nan 8.300 nan 0.000 0.513 65 G N 0.917 109.789 108.800 0.121 0.000 2.469 65 G HA2 0.196 4.156 3.960 -0.000 0.000 0.229 65 G HA3 0.196 4.156 3.960 -0.000 0.000 0.229 65 G C -1.070 174.032 174.900 0.337 0.000 1.222 65 G CA 0.523 45.723 45.100 0.167 0.000 0.861 65 G HN 0.552 nan 8.290 nan 0.000 0.538 66 F N -0.360 119.647 119.950 0.096 0.000 3.086 66 F HA 0.446 4.973 4.527 -0.000 0.000 0.335 66 F C -0.526 175.311 175.800 0.062 0.000 1.082 66 F CA -0.126 57.917 58.000 0.071 0.000 0.853 66 F CB 0.556 39.600 39.000 0.072 0.000 1.676 66 F HN 1.100 nan 8.300 nan 0.000 0.442 67 T N -0.491 113.356 114.554 -1.179 0.000 2.900 67 T HA 0.558 4.908 4.350 -0.000 0.000 0.303 67 T C 0.052 174.172 174.700 -0.967 0.000 1.142 67 T CA 0.064 61.704 62.100 -0.767 0.000 1.007 67 T CB 1.617 70.234 68.868 -0.417 0.000 1.156 67 T HN 0.612 nan 8.240 nan 0.000 0.490 68 S N 1.236 116.687 115.700 -0.416 0.000 2.344 68 S HA -0.001 4.469 4.470 -0.000 0.000 0.217 68 S C 1.246 175.730 174.600 -0.193 0.000 1.033 68 S CA 0.696 58.757 58.200 -0.231 0.000 1.017 68 S CB -0.582 62.552 63.200 -0.110 0.000 0.941 68 S HN 0.857 nan 8.310 nan 0.000 0.430 69 R N 0.564 120.970 120.500 -0.156 0.000 3.878 69 R HA -0.120 4.220 4.340 -0.000 0.000 0.330 69 R C 0.158 176.434 176.300 -0.040 0.000 1.186 69 R CA 1.103 57.150 56.100 -0.089 0.000 0.885 69 R CB -1.710 28.536 30.300 -0.090 0.000 1.377 69 R HN 0.597 nan 8.270 nan 0.000 0.523 70 K N -1.798 118.576 120.400 -0.043 0.000 2.850 70 K HA 0.328 4.648 4.320 -0.000 0.000 0.175 70 K C 0.348 176.925 176.600 -0.037 0.000 1.137 70 K CA 0.694 56.961 56.287 -0.034 0.000 1.125 70 K CB 0.443 32.900 32.500 -0.072 0.000 0.766 70 K HN 0.132 nan 8.250 nan 0.000 0.438 71 A N -0.489 122.318 122.820 -0.022 0.000 2.141 71 A HA 0.378 4.698 4.320 -0.000 0.000 0.196 71 A C 1.676 179.263 177.584 0.006 0.000 1.502 71 A CA 0.626 52.656 52.037 -0.012 0.000 1.075 71 A CB 0.202 19.186 19.000 -0.027 0.000 1.217 71 A HN 0.212 nan 8.150 nan 0.000 0.477 72 A N 0.675 123.494 122.820 -0.001 0.000 2.125 72 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 72 A C 1.797 179.395 177.584 0.024 0.000 1.156 72 A CA 1.567 53.606 52.037 0.004 0.000 0.671 72 A CB -0.782 18.214 19.000 -0.007 0.000 0.794 72 A HN 1.010 nan 8.150 nan 0.000 0.459 73 I N -5.740 114.860 120.570 0.050 0.000 4.312 73 I HA 0.193 4.363 4.170 -0.000 0.000 0.324 73 I C 0.109 176.295 176.117 0.114 0.000 1.298 73 I CA 0.022 61.368 61.300 0.077 0.000 1.231 73 I CB 0.055 38.117 38.000 0.103 0.000 1.152 73 I HN -0.119 nan 8.210 nan 0.000 0.421 74 T N 3.515 118.139 114.554 0.118 0.000 2.737 74 T HA 0.637 4.987 4.350 -0.000 0.000 0.296 74 T C 0.264 175.009 174.700 0.075 0.000 0.922 74 T CA -0.131 62.049 62.100 0.132 0.000 1.079 74 T CB 1.107 70.017 68.868 0.070 0.000 0.892 74 T HN 0.435 nan 8.240 nan 0.000 0.514 75 A N 3.613 126.479 122.820 0.078 0.000 2.263 75 A HA 0.791 5.111 4.320 -0.000 0.000 0.318 75 A C -0.067 177.542 177.584 0.041 0.000 1.111 75 A CA -0.908 51.157 52.037 0.047 0.000 0.901 75 A CB 0.781 19.804 19.000 0.037 0.000 1.280 75 A HN 0.859 nan 8.150 nan 0.000 0.503 76 E N 0.187 120.404 120.200 0.028 0.000 2.265 76 E HA 0.579 4.929 4.350 -0.000 0.000 0.262 76 E C -1.445 175.166 176.600 0.018 0.000 0.889 76 E CA -0.499 55.915 56.400 0.023 0.000 0.789 76 E CB 0.965 30.675 29.700 0.016 0.000 1.221 76 E HN 0.494 nan 8.360 nan 0.000 0.414 77 I N 2.563 123.144 120.570 0.019 0.000 2.713 77 I HA 0.420 4.590 4.170 -0.000 0.000 0.300 77 I C 0.665 176.789 176.117 0.011 0.000 1.009 77 I CA -0.840 60.469 61.300 0.014 0.000 1.305 77 I CB 0.989 38.997 38.000 0.014 0.000 1.430 77 I HN 0.458 nan 8.210 nan 0.000 0.546 78 R N 2.866 123.371 120.500 0.009 0.000 2.854 78 R HA 0.434 4.774 4.340 -0.000 0.000 0.271 78 R C 0.187 176.491 176.300 0.006 0.000 0.996 78 R CA -0.952 55.152 56.100 0.007 0.000 0.961 78 R CB 1.688 31.991 30.300 0.006 0.000 1.182 78 R HN 0.572 nan 8.270 nan 0.000 0.479 79 L N 1.586 122.812 121.223 0.005 0.000 2.711 79 L HA -0.035 4.305 4.340 -0.000 0.000 0.242 79 L C 0.992 177.865 176.870 0.004 0.000 1.153 79 L CA 0.730 55.573 54.840 0.005 0.000 0.898 79 L CB 0.045 42.106 42.059 0.004 0.000 1.044 79 L HN 0.666 nan 8.230 nan 0.000 0.437 80 S N -3.826 111.876 115.700 0.004 0.000 2.568 80 S HA 0.135 4.605 4.470 -0.000 0.000 0.232 80 S C 0.428 175.030 174.600 0.003 0.000 0.975 80 S CA -0.592 57.610 58.200 0.003 0.000 0.949 80 S CB 0.183 63.385 63.200 0.003 0.000 0.829 80 S HN 0.280 nan 8.310 nan 0.000 0.479 81 D N 1.674 122.076 120.400 0.003 0.000 3.016 81 D HA 0.401 5.041 4.640 -0.000 0.000 0.237 81 D C 1.623 177.925 176.300 0.003 0.000 1.275 81 D CA 0.312 54.314 54.000 0.003 0.000 1.231 81 D CB -0.825 39.977 40.800 0.004 0.000 0.924 81 D HN 0.169 nan 8.370 nan 0.000 0.200 82 L N 0.876 122.101 121.223 0.003 0.000 3.432 82 L HA -0.400 3.940 4.340 -0.000 0.000 0.082 82 L C 2.211 179.082 176.870 0.002 0.000 4.371 82 L CA 2.940 57.782 54.840 0.003 0.000 0.630 82 L CB -2.210 39.851 42.059 0.004 0.000 3.500 82 L HN 0.263 nan 8.230 nan 0.000 0.621 83 A N -0.227 122.595 122.820 0.002 0.000 1.884 83 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 83 A C 1.538 179.122 177.584 0.001 0.000 1.197 83 A CA 2.051 54.089 52.037 0.001 0.000 0.637 83 A CB -0.596 18.405 19.000 0.001 0.000 0.827 83 A HN 0.495 nan 8.150 nan 0.000 0.450 84 K N -0.130 120.271 120.400 0.001 0.000 2.351 84 K HA 0.291 4.611 4.320 -0.000 0.000 0.287 84 K C -0.586 176.015 176.600 0.000 0.000 1.068 84 K CA 0.567 56.855 56.287 0.001 0.000 0.998 84 K CB 0.238 32.738 32.500 0.001 0.000 0.968 84 K HN 0.279 nan 8.250 nan 0.000 0.464 85 V N 4.679 124.593 119.914 -0.000 0.000 5.949 85 V HA -0.036 4.084 4.120 -0.000 0.000 0.943 85 V C -0.212 175.881 176.094 -0.002 0.000 2.619 85 V CA -0.041 62.259 62.300 -0.001 0.000 4.852 85 V CB -0.449 31.373 31.823 -0.001 0.000 0.290 85 V HN 1.050 nan 8.190 nan 0.000 0.671 86 E N 0.331 120.530 120.200 -0.001 0.000 4.609 86 E HA -0.273 4.077 4.350 -0.000 0.000 0.178 86 E C 1.129 177.729 176.600 -0.001 0.000 1.274 86 E CA 2.514 58.913 56.400 -0.001 0.000 2.344 86 E CB -1.500 28.199 29.700 -0.002 0.000 1.833 86 E HN 1.472 nan 8.360 nan 0.000 0.404 87 G N -0.503 108.296 108.800 -0.001 0.000 3.979 87 G HA2 0.128 4.088 3.960 -0.000 0.000 0.113 87 G HA3 0.128 4.088 3.960 -0.000 0.000 0.113 87 G C 0.429 175.328 174.900 -0.001 0.000 1.904 87 G CA 0.506 45.605 45.100 -0.001 0.000 0.982 87 G HN 0.771 nan 8.290 nan 0.000 0.300 88 G N 1.223 110.022 108.800 -0.002 0.000 2.230 88 G HA2 0.516 4.476 3.960 -0.000 0.000 0.282 88 G HA3 0.516 4.476 3.960 -0.000 0.000 0.282 88 G C 0.659 175.557 174.900 -0.003 0.000 0.999 88 G CA 1.429 46.528 45.100 -0.002 0.000 1.326 88 G HN 1.861 nan 8.290 nan 0.000 0.397 89 V N 1.710 121.623 119.914 -0.002 0.000 3.697 89 V HA -0.259 3.861 4.120 -0.000 0.000 0.527 89 V C 0.672 176.765 176.094 -0.002 0.000 0.682 89 V CA 1.104 63.403 62.300 -0.002 0.000 2.086 89 V CB 0.010 31.831 31.823 -0.003 0.000 2.493 89 V HN 0.983 nan 8.190 nan 0.000 0.516 90 V N 6.630 126.543 119.914 -0.002 0.000 2.306 90 V HA 0.247 4.367 4.120 -0.000 0.000 0.286 90 V C 0.748 176.840 176.094 -0.004 0.000 1.404 90 V CA 0.546 62.845 62.300 -0.002 0.000 1.467 90 V CB 0.242 32.066 31.823 0.001 0.000 1.459 90 V HN 0.935 nan 8.190 nan 0.000 0.518 91 D N 0.857 121.253 120.400 -0.006 0.000 2.383 91 D HA -0.020 4.620 4.640 -0.000 0.000 0.233 91 D C 1.454 177.746 176.300 -0.013 0.000 1.233 91 D CA 0.120 54.114 54.000 -0.010 0.000 0.881 91 D CB 1.022 41.815 40.800 -0.012 0.000 1.212 91 D HN 0.247 nan 8.370 nan 0.000 0.467 92 L N 1.396 122.607 121.223 -0.020 0.000 1.965 92 L HA -0.308 4.032 4.340 -0.000 0.000 0.226 92 L C 1.901 178.753 176.870 -0.029 0.000 1.083 92 L CA 1.686 56.508 54.840 -0.029 0.000 0.790 92 L CB -1.341 40.691 42.059 -0.046 0.000 0.898 92 L HN 0.516 nan 8.230 nan 0.000 0.439 93 N N -1.332 117.349 118.700 -0.031 0.000 1.896 93 N HA -0.007 4.733 4.740 -0.000 0.000 0.244 93 N C 1.061 176.561 175.510 -0.017 0.000 1.164 93 N CA 0.882 53.917 53.050 -0.026 0.000 0.981 93 N CB -0.735 37.735 38.487 -0.029 0.000 1.319 93 N HN 0.226 nan 8.380 nan 0.000 0.437 94 T N 0.033 114.578 114.554 -0.015 0.000 12.481 94 T HA -0.222 4.128 4.350 -0.000 0.000 0.418 94 T C 1.356 176.051 174.700 -0.008 0.000 1.450 94 T CA 2.206 64.299 62.100 -0.011 0.000 2.393 94 T CB -1.663 67.199 68.868 -0.009 0.000 2.837 94 T HN 0.423 nan 8.240 nan 0.000 0.792 95 L N 1.229 122.448 121.223 -0.007 0.000 2.043 95 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 95 L C 2.560 179.427 176.870 -0.005 0.000 1.075 95 L CA 2.260 57.097 54.840 -0.005 0.000 0.752 95 L CB -0.696 41.361 42.059 -0.003 0.000 0.891 95 L HN 0.432 nan 8.230 nan 0.000 0.432 96 K N 0.745 121.140 120.400 -0.007 0.000 1.969 96 K HA -0.167 4.153 4.320 -0.000 0.000 0.216 96 K C 2.182 178.778 176.600 -0.007 0.000 1.048 96 K CA 1.616 57.899 56.287 -0.007 0.000 0.948 96 K CB -0.508 31.986 32.500 -0.011 0.000 0.726 96 K HN 0.279 nan 8.250 nan 0.000 0.442 97 A N 1.031 123.846 122.820 -0.008 0.000 2.186 97 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 97 A C 1.488 179.068 177.584 -0.005 0.000 1.159 97 A CA 1.484 53.517 52.037 -0.007 0.000 0.680 97 A CB -0.386 18.610 19.000 -0.008 0.000 0.787 97 A HN 0.359 nan 8.150 nan 0.000 0.467 98 A N 1.011 123.828 122.820 -0.005 0.000 3.257 98 A HA 0.449 4.769 4.320 -0.000 0.000 0.308 98 A C 0.228 177.811 177.584 -0.003 0.000 1.175 98 A CA -0.266 51.769 52.037 -0.004 0.000 1.018 98 A CB -1.110 17.887 19.000 -0.003 0.000 1.088 98 A HN 0.767 nan 8.150 nan 0.000 0.567 99 N N 0.148 118.846 118.700 -0.003 0.000 2.777 99 N HA -0.109 4.631 4.740 -0.000 0.000 0.290 99 N C -0.650 174.860 175.510 -0.001 0.000 1.040 99 N CA 1.441 54.490 53.050 -0.002 0.000 0.819 99 N CB -1.239 37.247 38.487 -0.002 0.000 0.952 99 N HN 0.899 nan 8.380 nan 0.000 0.584 100 I N 0.157 120.726 120.570 -0.001 0.000 2.624 100 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 100 I C -0.242 175.875 176.117 0.001 0.000 1.774 100 I CA -0.650 60.651 61.300 0.001 0.000 1.013 100 I CB 0.838 38.839 38.000 0.001 0.000 1.557 100 I HN 0.233 nan 8.210 nan 0.000 0.509 101 I N 4.246 124.818 120.570 0.003 0.000 4.683 101 I HA -0.006 4.164 4.170 -0.000 0.000 0.123 101 I C 0.687 176.807 176.117 0.005 0.000 0.556 101 I CA 1.603 62.907 61.300 0.005 0.000 1.151 101 I CB -2.112 35.891 38.000 0.004 0.000 2.431 101 I HN 1.959 nan 8.210 nan 0.000 0.578 102 G N 0.936 109.737 108.800 0.001 0.000 3.187 102 G HA2 0.200 4.160 3.960 -0.000 0.000 0.682 102 G HA3 0.200 4.160 3.960 -0.000 0.000 0.682 102 G C 0.201 175.099 174.900 -0.003 0.000 1.266 102 G CA -0.206 44.894 45.100 0.000 0.000 0.902 102 G HN 0.637 nan 8.290 nan 0.000 0.589 103 I N 0.676 121.243 120.570 -0.005 0.000 2.399 103 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 103 I C 2.635 178.747 176.117 -0.009 0.000 1.146 103 I CA 1.925 63.220 61.300 -0.009 0.000 1.412 103 I CB -0.614 37.380 38.000 -0.009 0.000 1.076 103 I HN 0.600 nan 8.210 nan 0.000 0.432 104 Q N 1.258 121.057 119.800 -0.003 0.000 2.084 104 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 104 Q C 1.313 177.316 176.000 0.004 0.000 0.978 104 Q CA 0.819 56.623 55.803 0.002 0.000 0.844 104 Q CB -0.620 28.122 28.738 0.006 0.000 0.898 104 Q HN 0.438 nan 8.270 nan 0.000 0.426 105 I N 1.706 122.279 120.570 0.006 0.000 3.094 105 I HA -0.146 4.024 4.170 -0.000 0.000 0.291 105 I C 1.177 177.282 176.117 -0.021 0.000 1.250 105 I CA 0.950 62.258 61.300 0.014 0.000 1.401 105 I CB -0.052 37.958 38.000 0.016 0.000 1.343 105 I HN 0.298 nan 8.210 nan 0.000 0.599 106 E N 1.749 121.932 120.200 -0.028 0.000 2.655 106 E HA 0.229 4.579 4.350 -0.000 0.000 0.212 106 E C -1.017 175.290 176.600 -0.490 0.000 0.927 106 E CA 0.069 56.336 56.400 -0.221 0.000 1.406 106 E CB 0.781 30.355 29.700 -0.210 0.000 1.385 106 E HN 0.400 nan 8.360 nan 0.000 0.748 107 F N 0.627 120.576 119.950 -0.001 0.000 2.588 107 F HA 0.702 5.229 4.527 -0.000 0.000 0.310 107 F C -0.619 175.180 175.800 -0.001 0.000 1.082 107 F CA -1.080 56.919 58.000 -0.001 0.000 0.929 107 F CB 2.126 41.127 39.000 -0.000 0.000 1.254 107 F HN -0.179 nan 8.300 nan 0.000 0.455 108 A N 3.197 126.126 122.820 0.181 0.000 2.427 108 A HA 0.721 5.041 4.320 -0.000 0.000 0.298 108 A C -0.892 176.742 177.584 0.083 0.000 1.036 108 A CA -0.798 51.298 52.037 0.099 0.000 0.701 108 A CB 1.589 20.619 19.000 0.051 0.000 1.250 108 A HN 0.539 nan 8.150 nan 0.000 0.412 109 K N 0.559 120.995 120.400 0.060 0.000 2.520 109 K HA 0.707 5.027 4.320 -0.000 0.000 0.256 109 K C 0.436 177.053 176.600 0.029 0.000 1.033 109 K CA -0.283 56.029 56.287 0.041 0.000 1.007 109 K CB 1.305 33.822 32.500 0.029 0.000 1.330 109 K HN 0.482 nan 8.250 nan 0.000 0.507 110 V N 0.155 120.082 119.914 0.021 0.000 3.155 110 V HA 0.012 4.132 4.120 -0.000 0.000 0.225 110 V C 0.649 176.750 176.094 0.012 0.000 1.462 110 V CA 0.071 62.381 62.300 0.016 0.000 1.270 110 V CB -0.183 31.649 31.823 0.016 0.000 1.112 110 V HN 0.777 nan 8.190 nan 0.000 0.479 111 I N 0.742 121.318 120.570 0.011 0.000 3.954 111 I HA -0.273 3.897 4.170 -0.000 0.000 0.139 111 I C -0.287 175.833 176.117 0.006 0.000 1.037 111 I CA 1.493 62.797 61.300 0.008 0.000 2.657 111 I CB -1.266 36.738 38.000 0.007 0.000 1.390 111 I HN 0.424 nan 8.210 nan 0.000 0.364 112 L N -1.102 120.124 121.223 0.005 0.000 2.446 112 L HA 0.798 5.138 4.340 -0.000 0.000 0.268 112 L C 0.260 177.132 176.870 0.004 0.000 0.975 112 L CA -0.242 54.601 54.840 0.004 0.000 0.848 112 L CB 1.580 43.642 42.059 0.004 0.000 1.225 112 L HN 0.927 nan 8.230 nan 0.000 0.410 113 A N 3.101 125.923 122.820 0.004 0.000 1.944 113 A HA 0.805 5.125 4.320 -0.000 0.000 0.207 113 A C 1.276 178.861 177.584 0.003 0.000 1.265 113 A CA 0.996 53.035 52.037 0.003 0.000 0.712 113 A CB 0.097 19.099 19.000 0.003 0.000 0.915 113 A HN 1.143 nan 8.150 nan 0.000 0.470 114 G N -0.972 107.829 108.800 0.003 0.000 2.684 114 G HA2 0.180 4.140 3.960 -0.000 0.000 0.107 114 G HA3 0.180 4.140 3.960 -0.000 0.000 0.107 114 G C -0.857 174.044 174.900 0.002 0.000 1.201 114 G CA -0.011 45.090 45.100 0.002 0.000 1.113 114 G HN 0.256 nan 8.290 nan 0.000 0.356 115 E N 0.160 120.362 120.200 0.002 0.000 2.739 115 E HA 0.259 4.609 4.350 -0.000 0.000 0.278 115 E C 0.897 177.498 176.600 0.002 0.000 0.978 115 E CA 1.046 57.447 56.400 0.002 0.000 0.978 115 E CB 1.811 31.512 29.700 0.002 0.000 0.982 115 E HN 0.684 nan 8.360 nan 0.000 0.469 116 V N 1.600 121.515 119.914 0.002 0.000 3.054 116 V HA -0.018 4.102 4.120 -0.000 0.000 0.227 116 V C 0.636 176.731 176.094 0.002 0.000 1.252 116 V CA 1.459 63.760 62.300 0.002 0.000 1.279 116 V CB -0.175 31.649 31.823 0.002 0.000 1.118 116 V HN 0.990 nan 8.190 nan 0.000 0.504 117 T N 0.967 115.521 114.554 0.001 0.000 13.670 117 T HA -0.357 3.993 4.350 -0.000 0.000 0.415 117 T C 0.651 175.352 174.700 0.001 0.000 1.443 117 T CA 1.881 63.981 62.100 0.001 0.000 2.307 117 T CB -2.035 66.834 68.868 0.001 0.000 2.689 117 T HN 1.054 nan 8.240 nan 0.000 0.291 118 T N 4.764 119.319 114.554 0.001 0.000 2.831 118 T HA 0.263 4.613 4.350 -0.000 0.000 0.291 118 T C -2.237 172.464 174.700 0.001 0.000 0.981 118 T CA -1.025 61.075 62.100 0.001 0.000 1.174 118 T CB 0.196 69.064 68.868 0.001 0.000 0.929 118 T HN 0.314 nan 8.240 nan 0.000 0.532 119 P HA 0.127 nan 4.420 nan 0.000 0.262 119 P C -0.117 177.184 177.300 0.001 0.000 1.647 119 P CA -0.212 62.889 63.100 0.001 0.000 0.865 119 P CB -0.458 31.242 31.700 0.001 0.000 1.834 120 V N -0.514 119.401 119.914 0.001 0.000 3.287 120 V HA 0.036 4.156 4.120 -0.000 0.000 0.306 120 V C 1.175 177.270 176.094 0.002 0.000 1.103 120 V CA 0.336 62.636 62.300 0.001 0.000 1.159 120 V CB 0.439 32.262 31.823 0.001 0.000 1.036 120 V HN 0.155 nan 8.190 nan 0.000 0.487 121 T N 1.867 116.422 114.554 0.001 0.000 2.794 121 T HA 0.468 4.818 4.350 -0.000 0.000 0.280 121 T C -0.510 174.191 174.700 0.002 0.000 0.987 121 T CA -0.597 61.504 62.100 0.002 0.000 0.993 121 T CB 0.979 69.848 68.868 0.002 0.000 0.939 121 T HN 0.823 nan 8.240 nan 0.000 0.449 122 V N 5.193 125.109 119.914 0.004 0.000 2.387 122 V HA 0.574 4.694 4.120 -0.000 0.000 0.260 122 V C 0.280 176.377 176.094 0.005 0.000 1.054 122 V CA -0.665 61.638 62.300 0.005 0.000 0.967 122 V CB -0.171 31.656 31.823 0.008 0.000 1.036 122 V HN 0.750 nan 8.190 nan 0.000 0.481 123 R N 3.804 124.305 120.500 0.002 0.000 2.407 123 R HA 0.579 4.919 4.340 -0.000 0.000 0.303 123 R C 1.158 177.457 176.300 -0.001 0.000 0.981 123 R CA -0.094 56.006 56.100 0.000 0.000 0.905 123 R CB 1.668 31.966 30.300 -0.003 0.000 1.099 123 R HN 1.265 nan 8.270 nan 0.000 0.459 124 G N 2.216 111.017 108.800 0.001 0.000 2.179 124 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 124 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 124 G C 0.004 174.908 174.900 0.007 0.000 1.010 124 G CA 0.405 45.504 45.100 -0.002 0.000 0.736 124 G HN 0.407 nan 8.290 nan 0.000 0.513 125 L N -1.961 119.273 121.223 0.018 0.000 2.299 125 L HA 0.825 5.165 4.340 -0.000 0.000 0.268 125 L C 0.727 177.623 176.870 0.043 0.000 1.012 125 L CA -1.448 53.411 54.840 0.031 0.000 0.816 125 L CB 1.381 43.453 42.059 0.023 0.000 1.355 125 L HN 0.018 nan 8.230 nan 0.000 0.457 126 R N 0.380 120.910 120.500 0.050 0.000 2.371 126 R HA 0.506 4.846 4.340 -0.000 0.000 0.312 126 R C -1.234 175.085 176.300 0.031 0.000 0.980 126 R CA -0.369 55.758 56.100 0.046 0.000 0.867 126 R CB 2.017 32.353 30.300 0.060 0.000 1.163 126 R HN 0.279 nan 8.270 nan 0.000 0.492 127 V N 3.436 123.364 119.914 0.023 0.000 2.435 127 V HA 0.326 4.446 4.120 -0.000 0.000 0.290 127 V C 0.128 176.230 176.094 0.013 0.000 1.030 127 V CA -0.262 62.048 62.300 0.017 0.000 0.881 127 V CB 1.986 33.817 31.823 0.014 0.000 0.983 127 V HN 0.809 nan 8.190 nan 0.000 0.445 128 T N 6.218 120.778 114.554 0.011 0.000 2.856 128 T HA -0.000 4.350 4.350 -0.000 0.000 0.329 128 T C 1.347 176.051 174.700 0.006 0.000 1.094 128 T CA 0.647 62.751 62.100 0.008 0.000 1.112 128 T CB 0.300 69.172 68.868 0.006 0.000 1.009 128 T HN 0.941 nan 8.240 nan 0.000 0.550 129 K N 1.026 121.429 120.400 0.005 0.000 2.209 129 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 129 K C 2.226 178.828 176.600 0.004 0.000 1.048 129 K CA 1.433 57.723 56.287 0.004 0.000 0.940 129 K CB -0.397 32.105 32.500 0.003 0.000 0.729 129 K HN 0.617 nan 8.250 nan 0.000 0.451 130 G N 0.727 109.529 108.800 0.003 0.000 2.459 130 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.213 130 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.213 130 G C 1.615 176.517 174.900 0.004 0.000 1.155 130 G CA 0.344 45.446 45.100 0.003 0.000 0.811 130 G HN 0.402 nan 8.290 nan 0.000 0.534 131 A N 0.392 123.215 122.820 0.005 0.000 2.067 131 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 131 A C 2.201 179.789 177.584 0.006 0.000 1.156 131 A CA 1.363 53.403 52.037 0.005 0.000 0.683 131 A CB -0.259 18.745 19.000 0.006 0.000 0.808 131 A HN 0.327 nan 8.150 nan 0.000 0.455 132 R N -0.234 120.270 120.500 0.006 0.000 2.075 132 R HA 0.077 4.417 4.340 -0.000 0.000 0.226 132 R C 1.763 178.066 176.300 0.005 0.000 1.114 132 R CA 1.084 57.188 56.100 0.006 0.000 0.972 132 R CB -0.249 30.055 30.300 0.007 0.000 0.869 132 R HN 0.349 nan 8.270 nan 0.000 0.437 133 A N -0.247 122.575 122.820 0.004 0.000 2.261 133 A HA 0.231 4.551 4.320 -0.000 0.000 0.208 133 A C 1.294 178.879 177.584 0.003 0.000 1.223 133 A CA 0.863 52.902 52.037 0.003 0.000 0.833 133 A CB -0.101 18.901 19.000 0.003 0.000 0.830 133 A HN 0.483 nan 8.150 nan 0.000 0.483 134 A N -1.326 121.496 122.820 0.003 0.000 2.498 134 A HA 0.443 4.763 4.320 -0.000 0.000 0.238 134 A C 1.457 179.043 177.584 0.003 0.000 1.225 134 A CA 0.484 52.523 52.037 0.003 0.000 0.978 134 A CB -0.037 18.964 19.000 0.003 0.000 1.142 134 A HN 0.493 nan 8.150 nan 0.000 0.552 135 I N -1.440 119.132 120.570 0.004 0.000 2.899 135 I HA 0.133 4.303 4.170 -0.000 0.000 0.257 135 I C 1.923 178.042 176.117 0.003 0.000 1.115 135 I CA 0.927 62.229 61.300 0.004 0.000 1.451 135 I CB 0.255 38.258 38.000 0.004 0.000 1.251 135 I HN 0.372 nan 8.210 nan 0.000 0.456 136 E N 0.998 121.200 120.200 0.004 0.000 2.208 136 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 136 E C 2.039 178.640 176.600 0.003 0.000 0.988 136 E CA 1.038 57.440 56.400 0.003 0.000 0.828 136 E CB 0.091 29.793 29.700 0.004 0.000 0.763 136 E HN 0.622 nan 8.360 nan 0.000 0.478 137 A N 1.229 124.051 122.820 0.003 0.000 1.840 137 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 137 A C 2.143 179.728 177.584 0.002 0.000 1.198 137 A CA 1.268 53.306 52.037 0.002 0.000 0.608 137 A CB -0.517 18.485 19.000 0.002 0.000 0.839 137 A HN 0.287 nan 8.150 nan 0.000 0.443 138 A N -0.603 122.218 122.820 0.002 0.000 2.281 138 A HA 0.457 4.777 4.320 -0.000 0.000 0.231 138 A C 1.092 178.677 177.584 0.002 0.000 1.317 138 A CA 0.740 52.778 52.037 0.002 0.000 0.959 138 A CB -1.689 17.312 19.000 0.002 0.000 0.900 138 A HN 2.116 nan 8.150 nan 0.000 0.497 139 G N -1.673 107.128 108.800 0.002 0.000 3.292 139 G HA2 0.466 4.426 3.960 -0.000 0.000 0.636 139 G HA3 0.466 4.426 3.960 -0.000 0.000 0.636 139 G C 0.081 174.982 174.900 0.002 0.000 1.069 139 G CA -0.247 44.854 45.100 0.002 0.000 0.890 139 G HN 2.106 nan 8.290 nan 0.000 0.427 140 G N 0.976 109.777 108.800 0.002 0.000 2.387 140 G HA2 0.695 4.655 3.960 -0.000 0.000 0.294 140 G HA3 0.695 4.655 3.960 -0.000 0.000 0.294 140 G C -1.437 173.465 174.900 0.003 0.000 1.509 140 G CA -0.242 44.860 45.100 0.003 0.000 0.806 140 G HN 0.642 nan 8.290 nan 0.000 0.546 141 K N -0.109 120.292 120.400 0.003 0.000 2.385 141 K HA 0.766 5.086 4.320 -0.000 0.000 0.248 141 K C -1.404 175.199 176.600 0.004 0.000 0.955 141 K CA -0.867 55.422 56.287 0.003 0.000 0.816 141 K CB 2.166 34.667 32.500 0.002 0.000 1.250 141 K HN 0.322 nan 8.250 nan 0.000 0.434 142 I N 2.872 123.445 120.570 0.005 0.000 2.474 142 I HA 0.138 4.308 4.170 -0.000 0.000 0.294 142 I C 1.254 177.374 176.117 0.006 0.000 1.005 142 I CA -0.306 60.998 61.300 0.006 0.000 1.113 142 I CB 1.904 39.908 38.000 0.007 0.000 1.289 142 I HN 0.584 nan 8.210 nan 0.000 0.436 143 E N 4.295 124.499 120.200 0.006 0.000 2.516 143 E HA -0.119 4.231 4.350 -0.000 0.000 0.199 143 E C 0.455 177.059 176.600 0.007 0.000 1.069 143 E CA 0.325 56.728 56.400 0.005 0.000 0.876 143 E CB -0.039 29.664 29.700 0.004 0.000 0.843 143 E HN 0.617 nan 8.360 nan 0.000 0.530 144 E N 0.000 120.205 120.200 0.009 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.406 56.400 0.010 0.000 0.976 144 E CB 0.000 29.706 29.700 0.011 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440