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 3oat_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 -0.001 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 2.524 123.746 121.223 -0.001 0.000 2.651 3 L HA -0.095 4.245 4.340 0.000 0.000 0.236 3 L C 0.195 177.064 176.870 -0.001 0.000 1.173 3 L CA 2.052 56.891 54.840 -0.001 0.000 0.843 3 L CB -0.472 41.586 42.059 -0.001 0.000 0.964 3 L HN 0.426 nan 8.230 nan 0.000 0.454 4 N N -3.139 115.560 118.700 -0.001 0.000 2.390 4 N HA -0.030 4.710 4.740 0.000 0.000 0.259 4 N C 0.553 176.063 175.510 -0.001 0.000 1.395 4 N CA 0.387 53.436 53.050 -0.001 0.000 0.852 4 N CB 0.421 38.907 38.487 -0.001 0.000 1.371 4 N HN -0.006 nan 8.380 nan 0.000 0.491 5 T N -1.660 112.894 114.554 -0.001 0.000 3.275 5 T HA 0.326 4.676 4.350 0.000 0.000 0.298 5 T C -0.349 174.350 174.700 -0.001 0.000 0.988 5 T CA -0.423 61.676 62.100 -0.001 0.000 0.936 5 T CB -0.316 68.552 68.868 -0.001 0.000 1.159 5 T HN 0.108 nan 8.240 nan 0.000 0.519 6 L N 2.024 123.246 121.223 -0.001 0.000 2.313 6 L HA 0.879 5.219 4.340 0.000 0.000 0.283 6 L C 0.030 176.900 176.870 -0.001 0.000 1.013 6 L CA -0.931 53.908 54.840 -0.001 0.000 0.816 6 L CB 1.810 43.869 42.059 -0.001 0.000 1.236 6 L HN 0.226 nan 8.230 nan 0.000 0.419 7 S N 1.154 116.854 115.700 -0.001 0.000 2.638 7 S HA 0.900 5.370 4.470 0.000 0.000 0.302 7 S C -2.321 172.278 174.600 -0.001 0.000 1.096 7 S CA -1.081 57.119 58.200 -0.001 0.000 0.953 7 S CB 1.353 64.552 63.200 -0.001 0.000 1.107 7 S HN 0.629 nan 8.310 nan 0.000 0.503 8 P HA 0.506 nan 4.420 nan 0.000 0.278 8 P C -0.458 176.842 177.300 -0.001 0.000 1.258 8 P CA -0.506 62.594 63.100 -0.001 0.000 0.811 8 P CB 0.418 32.117 31.700 -0.001 0.000 1.063 9 A N 0.992 123.811 122.820 -0.001 0.000 2.498 9 A HA 0.102 4.422 4.320 0.000 0.000 0.239 9 A C 0.579 178.162 177.584 -0.001 0.000 1.068 9 A CA -0.106 51.930 52.037 -0.001 0.000 0.766 9 A CB -0.435 18.565 19.000 -0.001 0.000 1.003 9 A HN 0.629 nan 8.150 nan 0.000 0.497 10 E N 1.209 121.408 120.200 -0.001 0.000 2.465 10 E HA 0.356 4.706 4.350 0.000 0.000 0.260 10 E C 1.280 177.879 176.600 -0.001 0.000 0.980 10 E CA 1.475 57.875 56.400 -0.001 0.000 0.927 10 E CB -0.082 29.617 29.700 -0.001 0.000 0.934 10 E HN 1.691 nan 8.360 nan 0.000 0.459 11 G N 3.168 111.967 108.800 -0.001 0.000 2.253 11 G HA2 -0.396 3.564 3.960 0.000 0.000 0.251 11 G HA3 -0.396 3.564 3.960 0.000 0.000 0.251 11 G C 1.255 176.154 174.900 -0.001 0.000 0.998 11 G CA 1.190 46.289 45.100 -0.001 0.000 0.621 11 G HN 0.792 nan 8.290 nan 0.000 0.524 12 S N 0.275 115.974 115.700 -0.001 0.000 2.343 12 S HA -0.021 4.449 4.470 0.000 0.000 0.219 12 S C 1.256 175.855 174.600 -0.002 0.000 1.033 12 S CA 1.799 59.998 58.200 -0.001 0.000 1.014 12 S CB -0.133 63.066 63.200 -0.001 0.000 0.915 12 S HN 0.358 nan 8.310 nan 0.000 0.435 13 K N 2.756 123.155 120.400 -0.002 0.000 2.265 13 K HA 0.221 4.541 4.320 0.000 0.000 0.242 13 K C -0.226 176.372 176.600 -0.002 0.000 1.137 13 K CA -0.186 56.100 56.287 -0.002 0.000 1.082 13 K CB 0.724 33.222 32.500 -0.002 0.000 1.731 13 K HN 0.495 nan 8.250 nan 0.000 0.392 14 K N 0.722 121.120 120.400 -0.002 0.000 2.286 14 K HA 0.088 4.408 4.320 0.000 0.000 0.256 14 K C 1.166 177.765 176.600 -0.002 0.000 0.999 14 K CA 0.397 56.683 56.287 -0.002 0.000 0.908 14 K CB 0.643 33.141 32.500 -0.002 0.000 0.981 14 K HN 0.304 nan 8.250 nan 0.000 0.500 15 A N 2.533 125.352 122.820 -0.002 0.000 2.817 15 A HA 0.014 4.334 4.320 0.000 0.000 0.206 15 A C 0.964 178.546 177.584 -0.003 0.000 1.089 15 A CA 1.734 53.770 52.037 -0.003 0.000 1.047 15 A CB -1.735 17.263 19.000 -0.003 0.000 0.732 15 A HN 1.445 nan 8.150 nan 0.000 0.553 16 G N -1.866 106.932 108.800 -0.004 0.000 3.160 16 G HA2 0.217 4.177 3.960 0.000 0.000 0.573 16 G HA3 0.217 4.177 3.960 0.000 0.000 0.573 16 G C -0.654 174.243 174.900 -0.005 0.000 1.286 16 G CA -0.022 45.076 45.100 -0.004 0.000 1.151 16 G HN 0.628 nan 8.290 nan 0.000 0.555 17 K N 1.303 121.700 120.400 -0.005 0.000 2.401 17 K HA 0.342 4.662 4.320 0.000 0.000 0.278 17 K C 1.378 177.973 176.600 -0.007 0.000 1.018 17 K CA 0.077 56.361 56.287 -0.006 0.000 0.981 17 K CB 1.123 33.619 32.500 -0.007 0.000 0.933 17 K HN 0.558 nan 8.250 nan 0.000 0.477 18 R N 1.943 122.438 120.500 -0.007 0.000 2.107 18 R HA 0.279 4.619 4.340 0.000 0.000 0.195 18 R C -0.065 176.230 176.300 -0.010 0.000 1.214 18 R CA -0.049 56.046 56.100 -0.008 0.000 1.129 18 R CB 0.071 30.367 30.300 -0.007 0.000 1.045 18 R HN 0.692 nan 8.270 nan 0.000 0.489 19 L N -1.238 119.979 121.223 -0.010 0.000 0.584 19 L HA -0.219 4.121 4.340 0.000 0.000 0.356 19 L C 0.124 176.986 176.870 -0.014 0.000 1.004 19 L CA 0.449 55.281 54.840 -0.013 0.000 1.223 19 L CB -0.460 41.590 42.059 -0.014 0.000 0.012 19 L HN 0.625 nan 8.230 nan 0.000 0.091 20 G N 2.002 110.791 108.800 -0.018 0.000 2.166 20 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 20 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 20 G C 0.363 175.255 174.900 -0.013 0.000 0.986 20 G CA 0.598 45.687 45.100 -0.018 0.000 0.683 20 G HN 0.870 nan 8.290 nan 0.000 0.527 21 R N 0.487 120.980 120.500 -0.012 0.000 2.694 21 R HA 0.527 4.867 4.340 0.000 0.000 0.334 21 R C 1.165 177.460 176.300 -0.007 0.000 1.143 21 R CA 0.093 56.187 56.100 -0.009 0.000 1.073 21 R CB -0.517 29.779 30.300 -0.008 0.000 1.366 21 R HN 1.767 nan 8.270 nan 0.000 0.577 22 G N 0.232 109.027 108.800 -0.008 0.000 2.690 22 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 22 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 22 G C 0.973 175.870 174.900 -0.005 0.000 1.277 22 G CA -0.460 44.636 45.100 -0.006 0.000 0.799 22 G HN 0.136 nan 8.290 nan 0.000 0.613 23 I N 1.463 122.031 120.570 -0.003 0.000 2.069 23 I HA -0.230 3.940 4.170 0.000 0.000 0.237 23 I C 3.074 179.190 176.117 -0.001 0.000 1.053 23 I CA 2.587 63.886 61.300 -0.001 0.000 1.311 23 I CB -0.787 37.214 38.000 0.001 0.000 1.030 23 I HN 0.834 nan 8.210 nan 0.000 0.398 24 G N 0.502 109.301 108.800 -0.001 0.000 2.475 24 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 24 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 24 G C 1.754 176.653 174.900 -0.002 0.000 1.125 24 G CA 1.220 46.320 45.100 -0.001 0.000 0.755 24 G HN 0.546 nan 8.290 nan 0.000 0.565 25 S N 0.043 115.741 115.700 -0.003 0.000 2.407 25 S HA 0.122 4.592 4.470 0.000 0.000 0.235 25 S C 2.002 176.600 174.600 -0.004 0.000 1.036 25 S CA 1.832 60.029 58.200 -0.004 0.000 1.013 25 S CB -0.432 62.765 63.200 -0.006 0.000 0.820 25 S HN 1.819 nan 8.310 nan 0.000 0.476 26 G N 1.127 109.925 108.800 -0.004 0.000 3.662 26 G HA2 -0.196 3.764 3.960 0.000 0.000 0.251 26 G HA3 -0.196 3.764 3.960 0.000 0.000 0.251 26 G C -0.435 174.461 174.900 -0.007 0.000 1.815 26 G CA -0.308 44.789 45.100 -0.004 0.000 1.373 26 G HN 1.072 nan 8.290 nan 0.000 0.571 27 L N 2.652 123.870 121.223 -0.009 0.000 2.395 27 L HA 0.705 5.045 4.340 0.000 0.000 0.268 27 L C 0.895 177.755 176.870 -0.018 0.000 1.223 27 L CA -0.116 54.715 54.840 -0.015 0.000 1.093 27 L CB -0.222 41.828 42.059 -0.015 0.000 1.349 27 L HN 1.078 nan 8.230 nan 0.000 0.427 28 G N 1.036 109.825 108.800 -0.019 0.000 2.563 28 G HA2 0.565 4.525 3.960 0.000 0.000 0.302 28 G HA3 0.565 4.525 3.960 0.000 0.000 0.302 28 G C -0.922 173.961 174.900 -0.028 0.000 1.301 28 G CA -1.020 44.068 45.100 -0.020 0.000 0.965 28 G HN 0.586 nan 8.290 nan 0.000 0.480 29 K N 0.463 120.844 120.400 -0.032 0.000 7.314 29 K HA -0.275 4.045 4.320 0.000 0.000 0.694 29 K C 0.881 177.436 176.600 -0.075 0.000 2.568 29 K CA 1.669 57.929 56.287 -0.045 0.000 1.889 29 K CB -0.629 31.850 32.500 -0.036 0.000 2.060 29 K HN 2.454 nan 8.250 nan 0.000 0.284 30 T N 0.484 114.985 114.554 -0.090 0.000 9.639 30 T HA -0.260 4.090 4.350 0.000 0.000 0.362 30 T C 1.428 176.079 174.700 -0.082 0.000 1.812 30 T CA 2.494 64.520 62.100 -0.122 0.000 2.782 30 T CB -2.318 66.409 68.868 -0.234 0.000 2.606 30 T HN 2.458 nan 8.240 nan 0.000 1.105 31 G N 1.744 110.509 108.800 -0.059 0.000 2.422 31 G HA2 0.234 4.194 3.960 0.000 0.000 0.301 31 G HA3 0.234 4.194 3.960 0.000 0.000 0.301 31 G C 1.839 176.716 174.900 -0.039 0.000 0.981 31 G CA 0.809 45.885 45.100 -0.041 0.000 0.994 31 G HN 2.515 nan 8.290 nan 0.000 0.514 32 G N -0.457 108.316 108.800 -0.045 0.000 2.203 32 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 32 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 32 G C 1.104 175.984 174.900 -0.033 0.000 1.012 32 G CA 1.169 46.249 45.100 -0.035 0.000 0.749 32 G HN 1.606 nan 8.290 nan 0.000 0.512 33 R N -0.110 120.361 120.500 -0.047 0.000 2.362 33 R HA 0.482 4.822 4.340 0.000 0.000 0.227 33 R C 1.504 177.777 176.300 -0.045 0.000 0.905 33 R CA 0.693 56.770 56.100 -0.038 0.000 1.067 33 R CB 0.045 30.324 30.300 -0.035 0.000 1.078 33 R HN 1.575 nan 8.270 nan 0.000 0.516 34 G N 1.549 110.305 108.800 -0.074 0.000 2.498 34 G HA2 -0.324 3.636 3.960 0.000 0.000 0.251 34 G HA3 -0.324 3.636 3.960 0.000 0.000 0.251 34 G C -1.063 173.739 174.900 -0.163 0.000 1.170 34 G CA -0.008 45.050 45.100 -0.070 0.000 0.944 34 G HN 0.579 nan 8.290 nan 0.000 0.567 35 H N 1.268 120.339 119.070 0.001 0.000 2.792 35 H HA 0.583 5.139 4.556 0.000 0.000 0.298 35 H C 0.455 175.784 175.328 0.001 0.000 1.042 35 H CA 0.044 56.093 56.048 0.001 0.000 1.300 35 H CB 0.834 30.598 29.762 0.002 0.000 1.431 35 H HN 0.845 nan 8.280 nan 0.000 0.496 36 K N 1.329 121.789 120.400 0.100 0.000 1.009 36 K HA -0.112 4.208 4.320 0.000 0.000 0.792 36 K C 0.024 176.650 176.600 0.043 0.000 2.000 36 K CA 0.699 57.027 56.287 0.069 0.000 1.316 36 K CB -0.666 31.884 32.500 0.082 0.000 2.454 36 K HN 1.051 nan 8.250 nan 0.000 0.347 37 G N 0.502 109.320 108.800 0.030 0.000 2.767 37 G HA2 -0.246 3.714 3.960 0.000 0.000 0.686 37 G HA3 -0.246 3.714 3.960 0.000 0.000 0.686 37 G C 0.334 175.239 174.900 0.008 0.000 1.213 37 G CA 0.861 45.973 45.100 0.021 0.000 0.803 37 G HN 0.751 nan 8.290 nan 0.000 0.603 38 Q N 0.202 120.003 119.800 0.001 0.000 2.167 38 Q HA -0.314 4.026 4.340 0.000 0.000 0.218 38 Q C 2.465 178.456 176.000 -0.015 0.000 1.033 38 Q CA 2.600 58.395 55.803 -0.013 0.000 0.918 38 Q CB -0.149 28.575 28.738 -0.024 0.000 1.019 38 Q HN 0.670 nan 8.270 nan 0.000 0.417 39 K N 0.342 120.737 120.400 -0.007 0.000 2.283 39 K HA -0.053 4.267 4.320 0.000 0.000 0.202 39 K C 1.534 178.128 176.600 -0.011 0.000 1.048 39 K CA 0.765 57.047 56.287 -0.009 0.000 0.948 39 K CB -0.015 32.486 32.500 0.001 0.000 0.742 39 K HN 0.351 nan 8.250 nan 0.000 0.458 40 S N 0.350 116.045 115.700 -0.009 0.000 2.546 40 S HA 0.257 4.727 4.470 0.000 0.000 0.265 40 S C -0.188 174.402 174.600 -0.015 0.000 1.190 40 S CA -0.710 57.480 58.200 -0.015 0.000 1.014 40 S CB 0.719 63.910 63.200 -0.016 0.000 1.087 40 S HN 0.243 nan 8.310 nan 0.000 0.525 41 R N -0.740 119.751 120.500 -0.016 0.000 1.210 41 R HA -0.096 4.244 4.340 0.000 0.000 0.422 41 R C -0.601 175.689 176.300 -0.018 0.000 1.319 41 R CA 0.497 56.588 56.100 -0.015 0.000 0.951 41 R CB -1.824 28.467 30.300 -0.014 0.000 3.017 41 R HN 0.905 nan 8.270 nan 0.000 0.506 42 S N 1.381 117.071 115.700 -0.016 0.000 2.737 42 S HA 0.239 4.709 4.470 0.000 0.000 0.315 42 S C 1.234 175.823 174.600 -0.018 0.000 1.236 42 S CA 1.502 59.692 58.200 -0.016 0.000 1.093 42 S CB 0.109 63.301 63.200 -0.014 0.000 0.832 42 S HN 1.440 nan 8.310 nan 0.000 0.507 43 G N 3.751 112.539 108.800 -0.020 0.000 2.392 43 G HA2 0.041 4.001 3.960 0.000 0.000 0.290 43 G HA3 0.041 4.001 3.960 0.000 0.000 0.290 43 G C 0.159 175.042 174.900 -0.029 0.000 1.032 43 G CA -0.064 45.023 45.100 -0.023 0.000 1.269 43 G HN 1.277 nan 8.290 nan 0.000 0.511 44 G N -0.851 107.930 108.800 -0.031 0.000 2.682 44 G HA2 1.097 5.057 3.960 0.000 0.000 0.300 44 G HA3 1.097 5.057 3.960 0.000 0.000 0.300 44 G C 0.225 175.099 174.900 -0.042 0.000 1.391 44 G CA 0.692 45.769 45.100 -0.038 0.000 0.990 44 G HN 2.177 nan 8.290 nan 0.000 0.501 45 G N -1.389 107.375 108.800 -0.060 0.000 2.320 45 G HA2 0.566 4.526 3.960 0.000 0.000 0.274 45 G HA3 0.566 4.526 3.960 0.000 0.000 0.274 45 G C -1.088 173.740 174.900 -0.120 0.000 1.324 45 G CA 0.620 45.680 45.100 -0.066 0.000 0.957 45 G HN 2.076 nan 8.290 nan 0.000 0.481 46 V N -2.355 117.488 119.914 -0.118 0.000 2.971 46 V HA 0.879 4.999 4.120 0.000 0.000 0.309 46 V C 0.289 176.323 176.094 -0.100 0.000 1.130 46 V CA -0.477 61.691 62.300 -0.219 0.000 0.964 46 V CB 1.475 33.101 31.823 -0.329 0.000 1.029 46 V HN 1.694 nan 8.190 nan 0.000 0.427 47 R N 1.638 122.077 120.500 -0.102 0.000 2.817 47 R HA 0.237 4.577 4.340 0.000 0.000 0.264 47 R C -0.001 176.339 176.300 0.067 0.000 1.009 47 R CA -0.221 55.882 56.100 0.004 0.000 1.133 47 R CB 0.151 30.479 30.300 0.046 0.000 1.013 47 R HN 0.735 nan 8.270 nan 0.000 0.453 48 R N 0.958 121.472 120.500 0.024 0.000 2.583 48 R HA 0.108 4.448 4.340 0.000 0.000 0.274 48 R C 1.323 177.617 176.300 -0.010 0.000 0.998 48 R CA 1.898 57.994 56.100 -0.007 0.000 1.081 48 R CB 0.180 30.443 30.300 -0.062 0.000 0.940 48 R HN 0.950 nan 8.270 nan 0.000 0.413 49 G N 2.345 111.142 108.800 -0.004 0.000 2.245 49 G HA2 -0.348 3.612 3.960 0.000 0.000 0.264 49 G HA3 -0.348 3.612 3.960 0.000 0.000 0.264 49 G C 0.136 175.139 174.900 0.172 0.000 0.985 49 G CA 0.095 45.189 45.100 -0.009 0.000 0.625 49 G HN 0.571 nan 8.290 nan 0.000 0.536 50 F N 2.647 122.637 119.950 0.066 0.000 2.607 50 F HA 0.423 4.950 4.527 0.000 0.000 0.374 50 F C 1.171 177.010 175.800 0.065 0.000 1.104 50 F CA 0.858 58.910 58.000 0.086 0.000 1.296 50 F CB 0.579 39.613 39.000 0.057 0.000 1.085 50 F HN 0.322 nan 8.300 nan 0.000 0.584 51 E N 4.472 124.480 120.200 -0.320 0.000 3.729 51 E HA 0.463 4.813 4.350 0.000 0.000 0.195 51 E C 0.419 176.877 176.600 -0.237 0.000 1.005 51 E CA -0.178 56.145 56.400 -0.128 0.000 1.356 51 E CB 0.115 29.776 29.700 -0.066 0.000 1.138 51 E HN 0.983 nan 8.360 nan 0.000 0.450 52 G N 0.542 109.121 108.800 -0.368 0.000 2.725 52 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 52 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 52 G C 0.769 175.316 174.900 -0.589 0.000 1.357 52 G CA -0.447 44.538 45.100 -0.190 0.000 0.866 52 G HN 0.425 nan 8.290 nan 0.000 0.548 53 G N -0.504 108.170 108.800 -0.210 0.000 2.448 53 G HA2 0.090 4.050 3.960 0.000 0.000 0.219 53 G HA3 0.090 4.050 3.960 0.000 0.000 0.219 53 G C 0.943 175.720 174.900 -0.205 0.000 1.127 53 G CA 1.586 46.575 45.100 -0.184 0.000 0.766 53 G HN 1.019 nan 8.290 nan 0.000 0.552 54 Q N -0.332 119.360 119.800 -0.180 0.000 2.375 54 Q HA 0.030 4.370 4.340 0.000 0.000 0.344 54 Q C 0.278 176.191 176.000 -0.146 0.000 1.169 54 Q CA -0.188 55.537 55.803 -0.131 0.000 1.035 54 Q CB 0.218 28.894 28.738 -0.103 0.000 1.222 54 Q HN 0.270 nan 8.270 nan 0.000 0.412 55 M N 6.182 125.719 119.600 -0.104 0.000 2.184 55 M HA 0.287 4.767 4.480 0.000 0.000 0.351 55 M C -2.314 173.925 176.300 -0.102 0.000 1.395 55 M CA -1.488 53.746 55.300 -0.111 0.000 1.117 55 M CB 1.079 33.626 32.600 -0.088 0.000 1.708 55 M HN 0.298 nan 8.290 nan 0.000 0.468 56 P HA 0.089 nan 4.420 nan 0.000 0.279 56 P C 0.496 177.794 177.300 -0.004 0.000 1.239 56 P CA -0.523 62.556 63.100 -0.035 0.000 0.789 56 P CB 0.803 32.530 31.700 0.045 0.000 0.933 57 L N 4.378 125.650 121.223 0.080 0.000 2.095 57 L HA -0.246 4.094 4.340 0.000 0.000 0.229 57 L C 1.701 178.656 176.870 0.142 0.000 1.097 57 L CA 2.099 57.001 54.840 0.103 0.000 0.813 57 L CB -1.711 40.420 42.059 0.120 0.000 0.907 57 L HN 0.559 nan 8.230 nan 0.000 0.445 58 Y N -2.054 118.252 120.300 0.011 0.000 2.487 58 Y HA 0.218 4.768 4.550 0.000 0.000 0.339 58 Y C 1.495 177.406 175.900 0.019 0.000 1.191 58 Y CA -0.232 57.881 58.100 0.022 0.000 1.279 58 Y CB -0.320 38.154 38.460 0.023 0.000 1.122 58 Y HN 0.146 nan 8.280 nan 0.000 0.500 59 R N -0.190 120.177 120.500 -0.221 0.000 2.773 59 R HA 0.161 4.501 4.340 0.000 0.000 0.196 59 R C 1.703 177.940 176.300 -0.106 0.000 0.938 59 R CA 0.073 56.036 56.100 -0.229 0.000 1.265 59 R CB -0.055 30.029 30.300 -0.360 0.000 1.668 59 R HN 0.317 nan 8.270 nan 0.000 0.583 60 R N 0.724 121.179 120.500 -0.075 0.000 2.096 60 R HA 0.014 4.354 4.340 0.000 0.000 0.235 60 R C 0.248 176.539 176.300 -0.015 0.000 1.127 60 R CA 0.906 56.982 56.100 -0.040 0.000 0.968 60 R CB -0.210 30.075 30.300 -0.025 0.000 0.861 60 R HN -0.121 nan 8.270 nan 0.000 0.440 61 L N 2.640 123.866 121.223 0.005 0.000 2.305 61 L HA 0.255 4.595 4.340 0.000 0.000 0.281 61 L C -1.788 175.110 176.870 0.048 0.000 1.085 61 L CA -2.414 52.445 54.840 0.032 0.000 0.813 61 L CB 0.625 42.718 42.059 0.058 0.000 1.157 61 L HN 0.003 nan 8.230 nan 0.000 0.436 62 P HA 0.255 nan 4.420 nan 0.000 0.276 62 P C -0.892 176.499 177.300 0.152 0.000 1.252 62 P CA -0.686 62.461 63.100 0.077 0.000 0.802 62 P CB 1.069 32.809 31.700 0.066 0.000 1.035 63 K N 0.336 120.818 120.400 0.137 0.000 2.107 63 K HA 0.353 4.673 4.320 0.000 0.000 0.251 63 K C 0.303 177.061 176.600 0.263 0.000 1.012 63 K CA -0.083 56.296 56.287 0.154 0.000 0.920 63 K CB 0.334 32.868 32.500 0.058 0.000 1.033 63 K HN 0.593 nan 8.250 nan 0.000 0.478 64 F N -2.984 116.991 119.950 0.041 0.000 3.087 64 F HA 0.301 4.828 4.527 0.000 0.000 0.371 64 F C 0.524 176.366 175.800 0.071 0.000 1.144 64 F CA -0.778 57.251 58.000 0.048 0.000 1.030 64 F CB -0.287 38.736 39.000 0.039 0.000 1.366 64 F HN 0.597 nan 8.300 nan 0.000 0.522 65 G N 1.616 110.229 108.800 -0.312 0.000 2.467 65 G HA2 0.318 4.278 3.960 0.000 0.000 0.243 65 G HA3 0.318 4.278 3.960 0.000 0.000 0.243 65 G C -0.872 174.088 174.900 0.099 0.000 1.521 65 G CA 0.669 45.626 45.100 -0.238 0.000 1.055 65 G HN 0.921 nan 8.290 nan 0.000 0.553 66 F N -1.442 118.454 119.950 -0.091 0.000 2.475 66 F HA 0.103 4.630 4.527 0.000 0.000 0.266 66 F C -1.026 174.750 175.800 -0.041 0.000 0.851 66 F CA -0.849 57.126 58.000 -0.042 0.000 0.889 66 F CB -0.650 38.343 39.000 -0.012 0.000 1.754 66 F HN 0.620 nan 8.300 nan 0.000 0.612 67 T N 5.395 119.908 114.554 -0.069 0.000 2.867 67 T HA 0.485 4.835 4.350 0.000 0.000 0.282 67 T C 0.747 175.293 174.700 -0.257 0.000 1.000 67 T CA 0.286 62.243 62.100 -0.239 0.000 1.042 67 T CB 1.887 70.712 68.868 -0.073 0.000 0.973 67 T HN 0.758 nan 8.240 nan 0.000 0.465 68 S N 2.237 117.762 115.700 -0.291 0.000 2.362 68 S HA -0.010 4.460 4.470 0.000 0.000 0.221 68 S C 1.611 176.203 174.600 -0.013 0.000 1.032 68 S CA 1.264 59.352 58.200 -0.187 0.000 0.973 68 S CB -0.300 62.789 63.200 -0.185 0.000 0.849 68 S HN 0.817 nan 8.310 nan 0.000 0.465 69 R N -0.681 119.814 120.500 -0.009 0.000 1.656 69 R HA -0.244 4.096 4.340 0.000 0.000 0.093 69 R C 1.718 178.044 176.300 0.044 0.000 0.929 69 R CA 1.902 58.018 56.100 0.028 0.000 1.941 69 R CB -1.677 28.655 30.300 0.054 0.000 0.482 69 R HN 0.450 nan 8.270 nan 0.000 0.706 70 K N 0.894 121.325 120.400 0.052 0.000 2.057 70 K HA 0.016 4.336 4.320 0.000 0.000 0.207 70 K C 2.035 178.680 176.600 0.075 0.000 1.049 70 K CA 1.667 58.004 56.287 0.084 0.000 0.931 70 K CB -0.167 32.368 32.500 0.058 0.000 0.714 70 K HN 0.394 nan 8.250 nan 0.000 0.440 71 A N 0.826 123.659 122.820 0.021 0.000 1.978 71 A HA -0.117 4.203 4.320 0.000 0.000 0.220 71 A C 2.230 179.828 177.584 0.023 0.000 1.170 71 A CA 1.827 53.869 52.037 0.009 0.000 0.636 71 A CB -0.758 18.220 19.000 -0.037 0.000 0.810 71 A HN 0.474 nan 8.150 nan 0.000 0.448 72 A N -0.012 122.820 122.820 0.020 0.000 2.119 72 A HA 0.142 4.462 4.320 0.000 0.000 0.217 72 A C 1.568 179.170 177.584 0.031 0.000 1.153 72 A CA 1.169 53.216 52.037 0.017 0.000 0.692 72 A CB -0.639 18.367 19.000 0.009 0.000 0.799 72 A HN 0.959 nan 8.150 nan 0.000 0.458 73 I N -2.330 118.278 120.570 0.063 0.000 3.762 73 I HA 0.265 4.435 4.170 0.000 0.000 0.333 73 I C -0.306 175.888 176.117 0.128 0.000 1.566 73 I CA -0.104 61.235 61.300 0.066 0.000 1.129 73 I CB 0.169 38.202 38.000 0.055 0.000 1.218 73 I HN 0.063 nan 8.210 nan 0.000 0.456 74 T N -0.460 114.172 114.554 0.131 0.000 2.881 74 T HA 0.855 5.205 4.350 0.000 0.000 0.291 74 T C -0.415 174.335 174.700 0.083 0.000 0.990 74 T CA -0.508 61.690 62.100 0.163 0.000 0.976 74 T CB 2.223 71.190 68.868 0.164 0.000 0.970 74 T HN 0.282 nan 8.240 nan 0.000 0.438 75 A N 2.904 125.765 122.820 0.068 0.000 2.386 75 A HA 0.879 5.199 4.320 0.000 0.000 0.308 75 A C -0.125 177.481 177.584 0.036 0.000 1.128 75 A CA -1.081 50.979 52.037 0.039 0.000 0.789 75 A CB 1.265 20.280 19.000 0.024 0.000 1.325 75 A HN 0.994 nan 8.150 nan 0.000 0.437 76 E N -0.116 120.098 120.200 0.023 0.000 2.227 76 E HA 0.642 4.992 4.350 0.000 0.000 0.268 76 E C -1.642 174.967 176.600 0.016 0.000 0.990 76 E CA -0.585 55.827 56.400 0.020 0.000 0.856 76 E CB 1.401 31.110 29.700 0.015 0.000 1.159 76 E HN 0.278 nan 8.360 nan 0.000 0.401 77 I N 2.226 122.805 120.570 0.015 0.000 2.521 77 I HA 0.221 4.391 4.170 0.000 0.000 0.277 77 I C -0.120 176.003 176.117 0.009 0.000 1.054 77 I CA -0.455 60.852 61.300 0.011 0.000 1.117 77 I CB 1.337 39.344 38.000 0.013 0.000 1.217 77 I HN 0.416 nan 8.210 nan 0.000 0.469 78 R N 4.874 125.378 120.500 0.007 0.000 2.583 78 R HA 0.093 4.433 4.340 0.000 0.000 0.274 78 R C 1.121 177.424 176.300 0.005 0.000 0.998 78 R CA -0.164 55.940 56.100 0.006 0.000 1.081 78 R CB 0.577 30.880 30.300 0.004 0.000 0.940 78 R HN 0.622 nan 8.270 nan 0.000 0.413 79 L N 1.882 123.108 121.223 0.005 0.000 2.129 79 L HA -0.289 4.051 4.340 0.000 0.000 0.212 79 L C 2.570 179.442 176.870 0.004 0.000 1.087 79 L CA 1.951 56.794 54.840 0.005 0.000 0.757 79 L CB -0.538 41.523 42.059 0.004 0.000 0.896 79 L HN 0.837 nan 8.230 nan 0.000 0.434 80 S N -1.321 114.381 115.700 0.003 0.000 2.383 80 S HA -0.130 4.340 4.470 0.000 0.000 0.229 80 S C 0.907 175.508 174.600 0.002 0.000 1.030 80 S CA 0.636 58.837 58.200 0.003 0.000 1.002 80 S CB -0.474 62.728 63.200 0.002 0.000 0.829 80 S HN 0.343 nan 8.310 nan 0.000 0.467 81 D N 1.254 121.655 120.400 0.003 0.000 2.223 81 D HA 0.187 4.828 4.640 0.000 0.000 0.250 81 D C 1.517 177.819 176.300 0.003 0.000 1.287 81 D CA 0.630 54.631 54.000 0.003 0.000 0.977 81 D CB -0.054 40.748 40.800 0.003 0.000 1.177 81 D HN 0.398 nan 8.370 nan 0.000 0.536 82 L N -1.631 119.594 121.223 0.003 0.000 3.015 82 L HA -0.394 3.946 4.340 0.000 0.000 0.389 82 L C 1.502 178.374 176.870 0.002 0.000 0.737 82 L CA 1.786 56.628 54.840 0.003 0.000 3.213 82 L CB -1.496 40.566 42.059 0.004 0.000 0.600 82 L HN 0.420 nan 8.230 nan 0.000 0.774 83 A N 0.304 123.125 122.820 0.002 0.000 2.125 83 A HA -0.170 4.150 4.320 0.000 0.000 0.219 83 A C 1.595 179.180 177.584 0.001 0.000 1.156 83 A CA 1.852 53.890 52.037 0.002 0.000 0.671 83 A CB -0.492 18.509 19.000 0.002 0.000 0.794 83 A HN 0.738 nan 8.150 nan 0.000 0.459 84 K N -1.117 119.284 120.400 0.001 0.000 2.478 84 K HA 0.419 4.739 4.320 0.000 0.000 0.205 84 K C 0.614 177.213 176.600 -0.000 0.000 1.033 84 K CA 0.163 56.450 56.287 0.000 0.000 1.091 84 K CB 0.301 32.801 32.500 0.000 0.000 0.844 84 K HN -0.003 nan 8.250 nan 0.000 0.507 85 V N 1.656 121.570 119.914 0.000 0.000 2.809 85 V HA -0.116 4.004 4.120 0.000 0.000 0.256 85 V C 0.199 176.292 176.094 -0.001 0.000 1.080 85 V CA 1.403 63.702 62.300 -0.000 0.000 1.102 85 V CB -0.870 30.953 31.823 0.000 0.000 0.705 85 V HN 0.798 nan 8.190 nan 0.000 0.475 86 E N -0.207 119.993 120.200 -0.001 0.000 4.675 86 E HA -0.061 4.289 4.350 0.000 0.000 0.163 86 E C 0.036 176.636 176.600 -0.001 0.000 1.720 86 E CA 0.591 56.991 56.400 -0.001 0.000 1.052 86 E CB -1.341 28.359 29.700 -0.001 0.000 1.047 86 E HN 1.093 nan 8.360 nan 0.000 0.344 87 G N 1.968 110.768 108.800 -0.000 0.000 2.766 87 G HA2 0.265 4.226 3.960 0.000 0.000 0.208 87 G HA3 0.265 4.226 3.960 0.000 0.000 0.208 87 G C 0.951 175.851 174.900 0.000 0.000 0.991 87 G CA 0.436 45.535 45.100 -0.000 0.000 1.212 87 G HN 1.410 nan 8.290 nan 0.000 0.617 88 G N -0.321 108.479 108.800 0.001 0.000 3.372 88 G HA2 -0.189 3.771 3.960 0.000 0.000 0.367 88 G HA3 -0.189 3.771 3.960 0.000 0.000 0.367 88 G C 1.436 176.337 174.900 0.002 0.000 2.118 88 G CA 1.998 47.099 45.100 0.001 0.000 2.394 88 G HN 2.162 nan 8.290 nan 0.000 0.911 89 V N 0.864 120.779 119.914 0.002 0.000 2.498 89 V HA 0.591 4.711 4.120 0.000 0.000 0.279 89 V C 0.241 176.336 176.094 0.002 0.000 1.048 89 V CA -0.638 61.663 62.300 0.002 0.000 0.967 89 V CB 1.739 33.563 31.823 0.002 0.000 0.988 89 V HN 0.302 nan 8.190 nan 0.000 0.473 90 V N 7.566 127.482 119.914 0.004 0.000 2.304 90 V HA 0.322 4.442 4.120 0.000 0.000 0.262 90 V C 0.302 176.399 176.094 0.004 0.000 1.061 90 V CA -0.367 61.935 62.300 0.004 0.000 0.872 90 V CB 0.730 32.556 31.823 0.006 0.000 1.077 90 V HN 0.916 nan 8.190 nan 0.000 0.480 91 D N 2.594 122.995 120.400 0.001 0.000 2.354 91 D HA 0.270 4.910 4.640 0.000 0.000 0.247 91 D C 1.295 177.594 176.300 -0.001 0.000 1.138 91 D CA -0.320 53.680 54.000 -0.000 0.000 0.958 91 D CB 1.772 42.570 40.800 -0.004 0.000 1.144 91 D HN 0.269 nan 8.370 nan 0.000 0.458 92 L N 1.099 122.321 121.223 -0.003 0.000 2.129 92 L HA -0.215 4.125 4.340 0.000 0.000 0.212 92 L C 1.722 178.578 176.870 -0.023 0.000 1.087 92 L CA 1.191 56.026 54.840 -0.009 0.000 0.757 92 L CB -0.422 41.628 42.059 -0.015 0.000 0.896 92 L HN 0.469 nan 8.230 nan 0.000 0.434 93 N N -3.001 115.686 118.700 -0.023 0.000 2.625 93 N HA 0.084 4.824 4.740 0.000 0.000 0.276 93 N C 0.896 176.397 175.510 -0.015 0.000 1.326 93 N CA 0.319 53.355 53.050 -0.024 0.000 0.816 93 N CB 0.491 38.962 38.487 -0.027 0.000 1.213 93 N HN -0.144 nan 8.380 nan 0.000 0.393 94 T N 0.367 114.913 114.554 -0.013 0.000 12.940 94 T HA -0.219 4.131 4.350 0.000 0.000 0.419 94 T C 1.425 176.120 174.700 -0.007 0.000 1.444 94 T CA 1.909 64.004 62.100 -0.009 0.000 2.373 94 T CB -1.548 67.316 68.868 -0.006 0.000 2.821 94 T HN 0.449 nan 8.240 nan 0.000 0.696 95 L N 1.115 122.334 121.223 -0.006 0.000 2.021 95 L HA -0.233 4.107 4.340 0.000 0.000 0.215 95 L C 2.634 179.500 176.870 -0.007 0.000 1.074 95 L CA 2.645 57.483 54.840 -0.004 0.000 0.760 95 L CB -0.516 41.542 42.059 -0.002 0.000 0.889 95 L HN 0.403 nan 8.230 nan 0.000 0.433 96 K N -0.248 120.146 120.400 -0.011 0.000 2.059 96 K HA -0.272 4.048 4.320 0.000 0.000 0.212 96 K C 2.102 178.695 176.600 -0.012 0.000 1.050 96 K CA 1.768 58.046 56.287 -0.014 0.000 0.927 96 K CB -0.190 32.297 32.500 -0.021 0.000 0.714 96 K HN 0.349 nan 8.250 nan 0.000 0.447 97 A N 0.701 123.515 122.820 -0.011 0.000 1.908 97 A HA -0.110 4.211 4.320 0.000 0.000 0.218 97 A C 2.095 179.675 177.584 -0.007 0.000 1.181 97 A CA 1.948 53.980 52.037 -0.009 0.000 0.627 97 A CB -0.677 18.318 19.000 -0.008 0.000 0.818 97 A HN 0.452 nan 8.150 nan 0.000 0.445 98 A N -1.590 121.226 122.820 -0.006 0.000 2.291 98 A HA 0.292 4.612 4.320 0.000 0.000 0.220 98 A C 0.868 178.450 177.584 -0.004 0.000 1.262 98 A CA 0.792 52.826 52.037 -0.004 0.000 0.867 98 A CB -0.832 18.166 19.000 -0.003 0.000 0.888 98 A HN 0.691 nan 8.150 nan 0.000 0.487 99 N N -2.218 116.478 118.700 -0.005 0.000 2.828 99 N HA -0.231 4.509 4.740 0.000 0.000 0.248 99 N C 0.562 176.070 175.510 -0.004 0.000 1.044 99 N CA 1.347 54.394 53.050 -0.005 0.000 0.851 99 N CB -1.705 36.779 38.487 -0.004 0.000 1.136 99 N HN 0.856 nan 8.380 nan 0.000 0.572 100 I N -4.198 116.370 120.570 -0.003 0.000 3.226 100 I HA 0.256 4.426 4.170 0.000 0.000 0.277 100 I C 1.428 177.544 176.117 -0.001 0.000 1.243 100 I CA 0.597 61.896 61.300 -0.002 0.000 1.459 100 I CB 0.058 38.057 38.000 -0.000 0.000 1.093 100 I HN 0.073 nan 8.210 nan 0.000 0.453 101 I N 0.982 121.549 120.570 -0.004 0.000 3.196 101 I HA 0.567 4.737 4.170 0.000 0.000 0.248 101 I C 0.985 177.098 176.117 -0.007 0.000 1.105 101 I CA 0.675 61.972 61.300 -0.004 0.000 1.482 101 I CB -0.200 37.796 38.000 -0.007 0.000 1.400 101 I HN 0.407 nan 8.210 nan 0.000 0.464 102 G N 0.834 109.627 108.800 -0.011 0.000 3.363 102 G HA2 -0.080 3.880 3.960 0.000 0.000 0.685 102 G HA3 -0.080 3.880 3.960 0.000 0.000 0.685 102 G C 0.574 175.461 174.900 -0.021 0.000 1.199 102 G CA -0.213 44.879 45.100 -0.013 0.000 0.946 102 G HN 0.121 nan 8.290 nan 0.000 0.558 103 I N 1.057 121.614 120.570 -0.021 0.000 2.151 103 I HA -0.243 3.927 4.170 0.000 0.000 0.243 103 I C 2.736 178.831 176.117 -0.037 0.000 1.080 103 I CA 1.735 63.019 61.300 -0.027 0.000 1.339 103 I CB -0.186 37.801 38.000 -0.022 0.000 1.039 103 I HN 0.581 nan 8.210 nan 0.000 0.409 104 Q N 0.304 120.085 119.800 -0.032 0.000 2.291 104 Q HA -0.027 4.313 4.340 0.000 0.000 0.206 104 Q C 0.847 176.811 176.000 -0.060 0.000 0.976 104 Q CA 0.597 56.377 55.803 -0.039 0.000 0.875 104 Q CB -0.210 28.514 28.738 -0.024 0.000 0.927 104 Q HN 0.416 nan 8.270 nan 0.000 0.450 105 I N 1.715 122.249 120.570 -0.059 0.000 2.775 105 I HA -0.135 4.035 4.170 0.000 0.000 0.290 105 I C 1.339 177.348 176.117 -0.180 0.000 1.203 105 I CA 0.894 62.145 61.300 -0.081 0.000 1.433 105 I CB 0.411 38.382 38.000 -0.048 0.000 1.354 105 I HN 0.223 nan 8.210 nan 0.000 0.579 106 E N 4.129 124.134 120.200 -0.325 0.000 2.434 106 E HA 0.163 4.513 4.350 0.000 0.000 0.207 106 E C -0.803 175.254 176.600 -0.906 0.000 0.929 106 E CA 0.377 56.341 56.400 -0.726 0.000 1.001 106 E CB 0.617 29.637 29.700 -1.135 0.000 1.016 106 E HN 0.425 nan 8.360 nan 0.000 0.502 107 F N 0.139 120.089 119.950 -0.000 0.000 2.599 107 F HA 0.713 5.240 4.527 0.000 0.000 0.311 107 F C -0.462 175.337 175.800 -0.001 0.000 1.076 107 F CA -1.294 56.706 58.000 0.000 0.000 0.937 107 F CB 1.995 40.996 39.000 0.001 0.000 1.282 107 F HN -0.250 nan 8.300 nan 0.000 0.460 108 A N 1.763 124.703 122.820 0.199 0.000 2.577 108 A HA 0.725 5.045 4.320 0.000 0.000 0.297 108 A C -1.424 176.207 177.584 0.078 0.000 1.060 108 A CA -0.985 51.114 52.037 0.104 0.000 0.697 108 A CB 1.682 20.718 19.000 0.060 0.000 1.281 108 A HN 0.738 nan 8.150 nan 0.000 0.402 109 K N 0.607 121.038 120.400 0.052 0.000 2.280 109 K HA 0.696 5.016 4.320 0.000 0.000 0.234 109 K C 0.257 176.872 176.600 0.025 0.000 1.028 109 K CA -0.845 55.463 56.287 0.034 0.000 0.882 109 K CB 1.959 34.473 32.500 0.024 0.000 1.194 109 K HN 0.296 nan 8.250 nan 0.000 0.458 110 V N 0.572 120.497 119.914 0.019 0.000 2.806 110 V HA 0.083 4.203 4.120 0.000 0.000 0.239 110 V C -0.097 176.003 176.094 0.011 0.000 1.113 110 V CA 0.041 62.350 62.300 0.015 0.000 1.137 110 V CB -0.299 31.532 31.823 0.013 0.000 0.865 110 V HN 0.713 nan 8.190 nan 0.000 0.482 111 I N -0.435 120.141 120.570 0.009 0.000 8.633 111 I HA -0.192 3.978 4.170 0.000 0.000 0.126 111 I C -0.396 175.724 176.117 0.006 0.000 1.860 111 I CA 0.264 61.569 61.300 0.007 0.000 2.037 111 I CB -0.169 37.836 38.000 0.008 0.000 3.867 111 I HN 0.125 nan 8.210 nan 0.000 0.169 112 L N 6.427 127.653 121.223 0.005 0.000 2.404 112 L HA 0.475 4.815 4.340 0.000 0.000 0.277 112 L C 0.870 177.742 176.870 0.004 0.000 1.184 112 L CA 0.214 55.056 54.840 0.004 0.000 1.013 112 L CB 0.110 42.171 42.059 0.003 0.000 1.318 112 L HN 0.803 nan 8.230 nan 0.000 0.435 113 A N 3.855 126.677 122.820 0.004 0.000 3.106 113 A HA 0.546 4.866 4.320 0.000 0.000 0.306 113 A C 0.893 178.479 177.584 0.003 0.000 1.192 113 A CA 0.118 52.157 52.037 0.004 0.000 0.994 113 A CB -0.256 18.746 19.000 0.004 0.000 1.107 113 A HN 0.817 nan 8.150 nan 0.000 0.585 114 G N 0.747 109.549 108.800 0.003 0.000 2.977 114 G HA2 -0.020 3.940 3.960 0.000 0.000 0.308 114 G HA3 -0.020 3.940 3.960 0.000 0.000 0.308 114 G C -0.025 174.876 174.900 0.003 0.000 1.491 114 G CA 0.176 45.277 45.100 0.002 0.000 0.971 114 G HN 1.778 nan 8.290 nan 0.000 0.557 115 E N -3.721 116.480 120.200 0.002 0.000 2.689 115 E HA 0.012 4.362 4.350 0.000 0.000 0.165 115 E C -0.320 176.281 176.600 0.002 0.000 1.609 115 E CA 0.477 56.879 56.400 0.002 0.000 0.674 115 E CB -1.726 27.975 29.700 0.002 0.000 1.103 115 E HN 1.853 nan 8.360 nan 0.000 0.373 116 V N 1.764 121.680 119.914 0.002 0.000 2.623 116 V HA 0.567 4.687 4.120 0.000 0.000 0.304 116 V C 0.198 176.294 176.094 0.002 0.000 1.054 116 V CA 0.508 62.810 62.300 0.003 0.000 0.882 116 V CB 2.300 34.125 31.823 0.003 0.000 1.002 116 V HN 0.610 nan 8.190 nan 0.000 0.424 117 T N 2.448 117.004 114.554 0.002 0.000 3.272 117 T HA 0.144 4.494 4.350 0.000 0.000 0.247 117 T C 0.804 175.505 174.700 0.002 0.000 0.990 117 T CA 0.786 62.887 62.100 0.002 0.000 1.213 117 T CB 0.031 68.900 68.868 0.001 0.000 1.124 117 T HN 0.935 nan 8.240 nan 0.000 0.401 118 T N 3.238 117.793 114.554 0.002 0.000 2.946 118 T HA 0.238 4.588 4.350 0.000 0.000 0.311 118 T C -2.889 171.813 174.700 0.002 0.000 1.063 118 T CA -1.152 60.949 62.100 0.002 0.000 1.139 118 T CB 0.119 68.988 68.868 0.002 0.000 0.994 118 T HN -0.053 nan 8.240 nan 0.000 0.547 119 P HA 0.390 nan 4.420 nan 0.000 0.276 119 P C -0.875 176.427 177.300 0.003 0.000 1.264 119 P CA -0.454 62.647 63.100 0.002 0.000 0.769 119 P CB 0.689 32.390 31.700 0.002 0.000 0.840 120 V N 3.236 123.152 119.914 0.003 0.000 2.667 120 V HA 0.489 4.609 4.120 0.000 0.000 0.308 120 V C 0.441 176.537 176.094 0.004 0.000 1.048 120 V CA -0.432 61.870 62.300 0.003 0.000 0.928 120 V CB 2.179 34.005 31.823 0.004 0.000 1.004 120 V HN 0.476 nan 8.190 nan 0.000 0.444 121 T N 3.353 117.909 114.554 0.004 0.000 2.795 121 T HA 0.605 4.955 4.350 0.000 0.000 0.282 121 T C -1.076 173.628 174.700 0.006 0.000 0.980 121 T CA -0.382 61.721 62.100 0.005 0.000 1.012 121 T CB 1.244 70.115 68.868 0.004 0.000 0.936 121 T HN 0.671 nan 8.240 nan 0.000 0.457 122 V N 6.566 126.485 119.914 0.007 0.000 2.483 122 V HA 0.717 4.837 4.120 0.000 0.000 0.297 122 V C -0.668 175.433 176.094 0.011 0.000 1.027 122 V CA -0.969 61.336 62.300 0.009 0.000 0.855 122 V CB 1.546 33.375 31.823 0.010 0.000 0.995 122 V HN 0.993 nan 8.190 nan 0.000 0.424 123 R N 4.731 125.238 120.500 0.012 0.000 2.437 123 R HA 0.659 4.999 4.340 0.000 0.000 0.310 123 R C 0.868 177.179 176.300 0.018 0.000 0.955 123 R CA 0.524 56.632 56.100 0.013 0.000 0.851 123 R CB 1.535 31.841 30.300 0.010 0.000 1.161 123 R HN 1.469 nan 8.270 nan 0.000 0.446 124 G N 3.465 112.280 108.800 0.024 0.000 2.241 124 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 124 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 124 G C -0.015 174.915 174.900 0.050 0.000 0.998 124 G CA 0.087 45.209 45.100 0.036 0.000 0.621 124 G HN 0.428 nan 8.290 nan 0.000 0.519 125 L N 0.524 121.772 121.223 0.042 0.000 2.399 125 L HA 0.592 4.932 4.340 0.000 0.000 0.266 125 L C 1.196 178.092 176.870 0.044 0.000 1.114 125 L CA -0.894 53.976 54.840 0.051 0.000 0.804 125 L CB 0.956 43.037 42.059 0.037 0.000 1.146 125 L HN 0.179 nan 8.230 nan 0.000 0.451 126 R N 0.693 121.222 120.500 0.050 0.000 2.582 126 R HA 0.526 4.866 4.340 0.000 0.000 0.271 126 R C -0.937 175.377 176.300 0.024 0.000 1.078 126 R CA -0.205 55.913 56.100 0.031 0.000 1.127 126 R CB 1.402 31.718 30.300 0.025 0.000 1.038 126 R HN 0.439 nan 8.270 nan 0.000 0.500 127 V N 3.123 123.046 119.914 0.015 0.000 2.817 127 V HA 0.331 4.451 4.120 0.000 0.000 0.303 127 V C -0.318 175.780 176.094 0.008 0.000 1.151 127 V CA -0.422 61.886 62.300 0.012 0.000 0.929 127 V CB 1.952 33.782 31.823 0.012 0.000 1.030 127 V HN 1.040 nan 8.190 nan 0.000 0.427 128 T N 3.204 117.762 114.554 0.007 0.000 2.701 128 T HA 0.255 4.605 4.350 0.000 0.000 0.303 128 T C 1.094 175.796 174.700 0.004 0.000 1.030 128 T CA 0.343 62.446 62.100 0.005 0.000 1.010 128 T CB 0.588 69.459 68.868 0.004 0.000 1.007 128 T HN 0.818 nan 8.240 nan 0.000 0.532 129 K N 0.861 121.263 120.400 0.003 0.000 2.002 129 K HA -0.066 4.254 4.320 0.000 0.000 0.209 129 K C 2.607 179.208 176.600 0.003 0.000 1.048 129 K CA 1.457 57.746 56.287 0.003 0.000 0.930 129 K CB -1.060 31.441 32.500 0.002 0.000 0.714 129 K HN 0.809 nan 8.250 nan 0.000 0.438 130 G N 1.225 110.027 108.800 0.003 0.000 2.491 130 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 130 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 130 G C 1.617 176.519 174.900 0.004 0.000 1.180 130 G CA 1.335 46.437 45.100 0.003 0.000 0.774 130 G HN 0.402 nan 8.290 nan 0.000 0.562 131 A N 0.369 123.192 122.820 0.004 0.000 1.897 131 A HA 0.088 4.408 4.320 0.000 0.000 0.215 131 A C 2.314 179.902 177.584 0.005 0.000 1.181 131 A CA 1.751 53.791 52.037 0.005 0.000 0.620 131 A CB -0.486 18.518 19.000 0.006 0.000 0.821 131 A HN 0.362 nan 8.150 nan 0.000 0.443 132 R N -0.175 120.328 120.500 0.005 0.000 2.112 132 R HA -0.208 4.132 4.340 0.000 0.000 0.242 132 R C 2.289 178.592 176.300 0.004 0.000 1.137 132 R CA 1.885 57.988 56.100 0.005 0.000 0.944 132 R CB -0.503 29.800 30.300 0.005 0.000 0.857 132 R HN 0.438 nan 8.270 nan 0.000 0.435 133 A N 0.361 123.183 122.820 0.004 0.000 1.892 133 A HA -0.180 4.140 4.320 0.000 0.000 0.218 133 A C 2.366 179.952 177.584 0.003 0.000 1.188 133 A CA 2.052 54.091 52.037 0.003 0.000 0.631 133 A CB -0.952 18.049 19.000 0.003 0.000 0.822 133 A HN 0.599 nan 8.150 nan 0.000 0.447 134 A N -0.501 122.322 122.820 0.003 0.000 1.872 134 A HA 0.019 4.339 4.320 0.000 0.000 0.214 134 A C 2.119 179.705 177.584 0.003 0.000 1.187 134 A CA 1.371 53.410 52.037 0.003 0.000 0.614 134 A CB -0.603 18.399 19.000 0.003 0.000 0.826 134 A HN 0.449 nan 8.150 nan 0.000 0.442 135 I N -0.137 120.436 120.570 0.004 0.000 2.118 135 I HA -0.320 3.850 4.170 0.000 0.000 0.241 135 I C 2.575 178.694 176.117 0.004 0.000 1.070 135 I CA 1.965 63.267 61.300 0.004 0.000 1.327 135 I CB -0.351 37.652 38.000 0.005 0.000 1.034 135 I HN 0.432 nan 8.210 nan 0.000 0.405 136 E N 0.460 120.662 120.200 0.004 0.000 2.023 136 E HA -0.238 4.112 4.350 0.000 0.000 0.196 136 E C 2.212 178.813 176.600 0.003 0.000 1.003 136 E CA 1.360 57.762 56.400 0.003 0.000 0.809 136 E CB -0.298 29.404 29.700 0.003 0.000 0.755 136 E HN 0.529 nan 8.360 nan 0.000 0.449 137 A N 0.573 123.395 122.820 0.003 0.000 2.225 137 A HA 0.016 4.336 4.320 0.000 0.000 0.215 137 A C 1.577 179.163 177.584 0.002 0.000 1.164 137 A CA 1.229 53.267 52.037 0.002 0.000 0.710 137 A CB -0.155 18.846 19.000 0.002 0.000 0.780 137 A HN 0.211 nan 8.150 nan 0.000 0.473 138 A N -1.452 121.369 122.820 0.002 0.000 3.041 138 A HA 0.505 4.825 4.320 0.000 0.000 0.307 138 A C 1.303 178.889 177.584 0.002 0.000 1.116 138 A CA 0.515 52.553 52.037 0.002 0.000 1.001 138 A CB -1.056 17.945 19.000 0.002 0.000 1.112 138 A HN 1.734 nan 8.150 nan 0.000 0.556 139 G N -0.634 108.167 108.800 0.002 0.000 2.155 139 G HA2 -0.097 3.863 3.960 0.000 0.000 0.257 139 G HA3 -0.097 3.863 3.960 0.000 0.000 0.257 139 G C 0.794 175.696 174.900 0.003 0.000 0.983 139 G CA 0.519 45.620 45.100 0.002 0.000 0.676 139 G HN 1.499 nan 8.290 nan 0.000 0.528 140 G N -0.919 107.883 108.800 0.003 0.000 2.588 140 G HA2 0.623 4.583 3.960 0.000 0.000 0.281 140 G HA3 0.623 4.583 3.960 0.000 0.000 0.281 140 G C -0.220 174.683 174.900 0.004 0.000 1.236 140 G CA 0.344 45.447 45.100 0.004 0.000 0.969 140 G HN 0.649 nan 8.290 nan 0.000 0.504 141 K N -1.188 119.215 120.400 0.005 0.000 2.502 141 K HA 0.596 4.916 4.320 0.000 0.000 0.257 141 K C -1.313 175.291 176.600 0.006 0.000 0.938 141 K CA -0.701 55.589 56.287 0.005 0.000 0.819 141 K CB 1.600 34.103 32.500 0.005 0.000 1.333 141 K HN 0.299 nan 8.250 nan 0.000 0.434 142 I N 4.348 124.922 120.570 0.007 0.000 2.493 142 I HA 0.269 4.439 4.170 0.000 0.000 0.279 142 I C -0.353 175.769 176.117 0.009 0.000 1.045 142 I CA -0.649 60.656 61.300 0.008 0.000 1.106 142 I CB 1.522 39.528 38.000 0.009 0.000 1.216 142 I HN 0.611 nan 8.210 nan 0.000 0.459 143 E N 5.200 125.405 120.200 0.010 0.000 2.212 143 E HA 0.502 4.852 4.350 0.000 0.000 0.270 143 E C -0.815 175.793 176.600 0.014 0.000 0.956 143 E CA -0.872 55.534 56.400 0.010 0.000 0.825 143 E CB 1.819 31.525 29.700 0.009 0.000 1.167 143 E HN 0.567 nan 8.360 nan 0.000 0.400 144 E N 0.000 120.209 120.200 0.014 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.411 56.400 0.019 0.000 0.976 144 E CB 0.000 29.711 29.700 0.018 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440