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 2z7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 T N -1.588 112.985 114.554 0.032 0.000 3.023 2 T HA 0.395 4.879 4.350 0.224 0.000 0.253 2 T C 0.395 175.134 174.700 0.065 0.000 1.038 2 T CA 0.490 62.616 62.100 0.043 0.000 0.962 2 T CB -0.209 68.681 68.868 0.037 0.000 1.018 2 T HN 0.587 nan 8.240 nan 0.000 0.521 3 K N 0.542 120.983 120.400 0.068 0.000 2.464 3 K HA 0.798 5.252 4.320 0.224 0.000 0.253 3 K C -1.363 175.304 176.600 0.111 0.000 0.933 3 K CA -0.846 55.505 56.287 0.107 0.000 0.801 3 K CB 2.619 35.178 32.500 0.098 0.000 1.271 3 K HN 0.218 nan 8.250 nan 0.000 0.430 4 A N 1.247 124.179 122.820 0.187 0.000 2.569 4 A HA 0.863 5.318 4.320 0.224 0.000 0.290 4 A C -1.694 176.086 177.584 0.327 0.000 1.136 4 A CA -0.739 51.396 52.037 0.165 0.000 0.710 4 A CB 2.068 21.061 19.000 -0.012 0.000 1.303 4 A HN 0.406 nan 8.150 nan 0.000 0.413 5 V N -0.896 119.162 119.914 0.239 0.000 3.120 5 V HA 0.678 4.932 4.120 0.224 0.000 0.303 5 V C -1.506 174.681 176.094 0.156 0.000 1.238 5 V CA -0.306 62.103 62.300 0.182 0.000 1.008 5 V CB 1.751 33.606 31.823 0.053 0.000 1.064 5 V HN 1.708 nan 8.190 nan 0.000 0.434 6 C N 5.087 124.462 119.300 0.124 0.000 2.608 6 C HA 0.812 5.406 4.460 0.224 0.000 0.325 6 C C -0.954 174.045 174.990 0.015 0.000 1.147 6 C CA -0.274 58.808 59.018 0.107 0.000 1.359 6 C CB 1.076 28.962 27.740 0.243 0.000 1.912 6 C HN 0.829 nan 8.230 nan 0.000 0.466 7 V N 7.331 127.248 119.914 0.005 0.000 2.357 7 V HA 0.390 4.644 4.120 0.224 0.000 0.284 7 V C -0.046 176.047 176.094 -0.001 0.000 1.018 7 V CA -0.279 62.014 62.300 -0.011 0.000 0.841 7 V CB 1.322 33.138 31.823 -0.012 0.000 0.991 7 V HN 0.743 nan 8.190 nan 0.000 0.437 8 L N 5.898 127.121 121.223 0.000 0.000 2.290 8 L HA 0.568 5.043 4.340 0.224 0.000 0.284 8 L C 0.222 177.087 176.870 -0.010 0.000 1.078 8 L CA -0.082 54.758 54.840 0.000 0.000 0.815 8 L CB 0.573 42.640 42.059 0.014 0.000 1.162 8 L HN 0.515 nan 8.230 nan 0.000 0.435 9 K N 1.854 122.247 120.400 -0.012 0.000 2.508 9 K HA 0.761 5.215 4.320 0.224 0.000 0.260 9 K C -0.415 176.178 176.600 -0.013 0.000 0.949 9 K CA -0.667 55.613 56.287 -0.012 0.000 0.834 9 K CB 2.858 35.353 32.500 -0.009 0.000 1.365 9 K HN 0.758 nan 8.250 nan 0.000 0.437 10 G N 0.057 108.851 108.800 -0.010 0.000 2.870 10 G HA2 0.195 4.290 3.960 0.224 0.000 0.299 10 G HA3 0.195 4.290 3.960 0.224 0.000 0.299 10 G C -0.437 174.462 174.900 -0.001 0.000 1.324 10 G CA -0.342 44.754 45.100 -0.007 0.000 0.808 10 G HN 0.478 nan 8.290 nan 0.000 0.535 11 D N -0.341 120.061 120.400 0.003 0.000 2.240 11 D HA 0.095 4.869 4.640 0.224 0.000 0.206 11 D C 1.772 178.075 176.300 0.006 0.000 0.963 11 D CA 1.001 55.005 54.000 0.006 0.000 0.863 11 D CB 0.259 41.065 40.800 0.010 0.000 0.973 11 D HN 0.396 nan 8.370 nan 0.000 0.501 12 G N 1.480 110.284 108.800 0.007 0.000 2.624 12 G HA2 0.155 4.249 3.960 0.224 0.000 0.217 12 G HA3 0.155 4.249 3.960 0.224 0.000 0.217 12 G C -1.370 173.530 174.900 0.001 0.000 1.506 12 G CA -0.233 44.871 45.100 0.008 0.000 1.072 12 G HN 0.013 nan 8.290 nan 0.000 0.568 13 P HA 0.149 nan 4.420 nan 0.000 0.255 13 P C 0.071 177.359 177.300 -0.019 0.000 1.248 13 P CA -0.004 63.090 63.100 -0.008 0.000 0.807 13 P CB 0.262 31.958 31.700 -0.007 0.000 1.150 14 V N 2.700 122.601 119.914 -0.021 0.000 2.555 14 V HA 0.185 4.439 4.120 0.224 0.000 0.286 14 V C 0.524 176.600 176.094 -0.031 0.000 1.044 14 V CA 0.120 62.398 62.300 -0.037 0.000 1.026 14 V CB 0.381 32.179 31.823 -0.041 0.000 0.981 14 V HN 0.282 nan 8.190 nan 0.000 0.480 15 Q N 3.379 123.157 119.800 -0.037 0.000 2.534 15 Q HA 0.866 5.341 4.340 0.224 0.000 0.290 15 Q C -0.526 175.452 176.000 -0.037 0.000 0.991 15 Q CA -0.961 54.825 55.803 -0.029 0.000 0.783 15 Q CB 2.794 31.519 28.738 -0.022 0.000 1.470 15 Q HN 0.874 nan 8.270 nan 0.000 0.406 16 G N 0.106 108.887 108.800 -0.030 0.000 2.466 16 G HA2 0.530 4.624 3.960 0.224 0.000 0.291 16 G HA3 0.530 4.624 3.960 0.224 0.000 0.291 16 G C -1.606 173.271 174.900 -0.040 0.000 1.460 16 G CA -0.534 44.543 45.100 -0.039 0.000 0.791 16 G HN 0.474 nan 8.290 nan 0.000 0.505 17 T N 1.330 115.848 114.554 -0.060 0.000 2.840 17 T HA 0.586 5.070 4.350 0.224 0.000 0.287 17 T C -0.442 174.148 174.700 -0.184 0.000 0.991 17 T CA -0.407 61.624 62.100 -0.115 0.000 0.964 17 T CB 1.101 69.914 68.868 -0.093 0.000 0.954 17 T HN 0.408 nan 8.240 nan 0.000 0.438 18 I N 3.347 123.773 120.570 -0.240 0.000 2.433 18 I HA 0.411 4.715 4.170 0.224 0.000 0.292 18 I C -0.162 175.645 176.117 -0.516 0.000 1.001 18 I CA -0.751 60.369 61.300 -0.301 0.000 1.119 18 I CB 1.582 39.486 38.000 -0.159 0.000 1.289 18 I HN 0.696 nan 8.210 nan 0.000 0.438 19 H N 5.430 124.328 119.070 -0.288 0.000 2.492 19 H HA 0.635 5.321 4.556 0.217 0.000 0.345 19 H C -1.163 173.953 175.328 -0.354 0.000 1.136 19 H CA -0.198 55.746 56.048 -0.174 0.000 1.202 19 H CB 1.759 31.481 29.762 -0.067 0.000 1.524 19 H HN 0.302 nan 8.280 nan 0.000 0.506 20 F N 0.572 120.611 119.950 0.147 0.000 2.540 20 F HA 0.366 5.010 4.527 0.195 0.000 0.317 20 F C -0.090 175.762 175.800 0.087 0.000 1.104 20 F CA -0.724 57.336 58.000 0.099 0.000 0.913 20 F CB 2.098 41.135 39.000 0.062 0.000 1.170 20 F HN 0.463 nan 8.300 nan 0.000 0.450 21 E N 1.671 122.015 120.200 0.239 0.000 2.290 21 E HA 0.696 5.180 4.350 0.224 0.000 0.274 21 E C -1.518 175.156 176.600 0.123 0.000 0.889 21 E CA -0.910 55.580 56.400 0.150 0.000 0.760 21 E CB 1.854 31.612 29.700 0.097 0.000 1.206 21 E HN 0.768 nan 8.360 nan 0.000 0.419 22 A N 4.444 127.322 122.820 0.097 0.000 2.409 22 A HA 0.416 4.870 4.320 0.224 0.000 0.262 22 A C -0.395 177.225 177.584 0.060 0.000 1.113 22 A CA -0.068 52.015 52.037 0.077 0.000 0.790 22 A CB 0.439 19.476 19.000 0.060 0.000 1.046 22 A HN 0.514 nan 8.150 nan 0.000 0.496 23 K N 2.814 123.248 120.400 0.056 0.000 2.652 23 K HA 0.502 4.956 4.320 0.224 0.000 0.249 23 K C 0.534 177.158 176.600 0.041 0.000 0.986 23 K CA 0.296 56.609 56.287 0.044 0.000 0.867 23 K CB 0.811 33.337 32.500 0.043 0.000 1.201 23 K HN 1.886 nan 8.250 nan 0.000 0.450 24 G N 3.580 112.401 108.800 0.034 0.000 2.574 24 G HA2 -0.354 3.741 3.960 0.224 0.000 0.286 24 G HA3 -0.354 3.741 3.960 0.224 0.000 0.286 24 G C 0.009 174.931 174.900 0.036 0.000 1.212 24 G CA 0.607 45.725 45.100 0.031 0.000 0.979 24 G HN 0.854 nan 8.290 nan 0.000 0.557 25 D N 1.206 121.627 120.400 0.036 0.000 2.460 25 D HA 0.349 5.124 4.640 0.224 0.000 0.229 25 D C 1.058 177.387 176.300 0.049 0.000 1.170 25 D CA 1.064 55.089 54.000 0.041 0.000 0.827 25 D CB -0.513 40.309 40.800 0.036 0.000 0.973 25 D HN 0.979 nan 8.370 nan 0.000 0.496 26 T N -3.380 111.206 114.554 0.053 0.000 2.907 26 T HA 0.670 5.154 4.350 0.224 0.000 0.290 26 T C -0.579 174.169 174.700 0.081 0.000 1.066 26 T CA -0.832 61.307 62.100 0.065 0.000 1.012 26 T CB 2.005 70.908 68.868 0.057 0.000 1.184 26 T HN -0.142 nan 8.240 nan 0.000 0.522 27 V N 1.553 121.529 119.914 0.103 0.000 2.483 27 V HA 0.471 4.726 4.120 0.224 0.000 0.297 27 V C -0.363 175.815 176.094 0.140 0.000 1.027 27 V CA -0.861 61.523 62.300 0.140 0.000 0.855 27 V CB 1.814 33.750 31.823 0.189 0.000 0.995 27 V HN 0.899 nan 8.190 nan 0.000 0.424 28 V N 6.060 126.047 119.914 0.121 0.000 2.385 28 V HA 0.338 4.592 4.120 0.224 0.000 0.269 28 V C 0.026 176.163 176.094 0.072 0.000 1.043 28 V CA -0.330 62.020 62.300 0.084 0.000 0.906 28 V CB 1.512 33.370 31.823 0.057 0.000 0.995 28 V HN 0.618 nan 8.190 nan 0.000 0.467 29 V N 5.321 125.255 119.914 0.034 0.000 2.398 29 V HA 0.723 4.977 4.120 0.224 0.000 0.286 29 V C 0.366 176.411 176.094 -0.081 0.000 1.026 29 V CA -0.213 62.033 62.300 -0.090 0.000 0.868 29 V CB 1.500 33.302 31.823 -0.034 0.000 0.982 29 V HN 1.043 nan 8.190 nan 0.000 0.443 30 T N 0.953 115.438 114.554 -0.114 0.000 2.804 30 T HA 0.986 5.471 4.350 0.224 0.000 0.290 30 T C 0.040 174.717 174.700 -0.039 0.000 1.099 30 T CA -0.113 61.953 62.100 -0.055 0.000 1.011 30 T CB 1.992 70.853 68.868 -0.013 0.000 1.291 30 T HN 1.820 nan 8.240 nan 0.000 0.523 31 G N 0.284 109.082 108.800 -0.004 0.000 2.306 31 G HA2 0.433 4.527 3.960 0.224 0.000 0.262 31 G HA3 0.433 4.527 3.960 0.224 0.000 0.262 31 G C -0.505 174.362 174.900 -0.055 0.000 1.263 31 G CA 0.231 45.344 45.100 0.020 0.000 1.088 31 G HN 2.277 nan 8.290 nan 0.000 0.489 32 S N -1.468 114.191 115.700 -0.069 0.000 2.565 32 S HA 0.797 5.401 4.470 0.224 0.000 0.269 32 S C -1.142 173.395 174.600 -0.105 0.000 1.153 32 S CA -0.613 57.529 58.200 -0.097 0.000 0.835 32 S CB 1.980 65.141 63.200 -0.065 0.000 1.122 32 S HN 1.329 nan 8.310 nan 0.000 0.462 33 I N 2.045 122.537 120.570 -0.130 0.000 2.478 33 I HA 0.508 4.813 4.170 0.224 0.000 0.287 33 I C -0.192 175.856 176.117 -0.116 0.000 1.042 33 I CA -0.473 60.753 61.300 -0.124 0.000 1.067 33 I CB 2.464 40.364 38.000 -0.166 0.000 1.233 33 I HN 0.942 nan 8.210 nan 0.000 0.431 34 T N 0.886 115.387 114.554 -0.088 0.000 2.912 34 T HA 0.725 5.209 4.350 0.224 0.000 0.288 34 T C 0.656 175.310 174.700 -0.076 0.000 1.030 34 T CA -0.007 62.046 62.100 -0.078 0.000 1.020 34 T CB 1.896 70.732 68.868 -0.053 0.000 1.056 34 T HN 1.076 nan 8.240 nan 0.000 0.480 35 G N 1.098 109.855 108.800 -0.071 0.000 2.144 35 G HA2 -0.149 3.946 3.960 0.224 0.000 0.218 35 G HA3 -0.149 3.946 3.960 0.224 0.000 0.218 35 G C -0.141 174.712 174.900 -0.078 0.000 0.988 35 G CA -0.112 44.953 45.100 -0.058 0.000 0.659 35 G HN 0.865 nan 8.290 nan 0.000 0.522 36 L N 1.458 122.600 121.223 -0.134 0.000 2.421 36 L HA 0.612 5.086 4.340 0.224 0.000 0.263 36 L C 1.515 178.338 176.870 -0.079 0.000 1.122 36 L CA -0.171 54.534 54.840 -0.225 0.000 0.804 36 L CB 0.976 42.743 42.059 -0.487 0.000 1.150 36 L HN 0.361 nan 8.230 nan 0.000 0.457 37 T N -2.019 112.567 114.554 0.053 0.000 2.910 37 T HA 0.168 4.653 4.350 0.224 0.000 0.293 37 T C -0.039 174.770 174.700 0.181 0.000 1.015 37 T CA -0.813 61.369 62.100 0.137 0.000 1.094 37 T CB 1.268 70.245 68.868 0.182 0.000 0.968 37 T HN 0.638 nan 8.240 nan 0.000 0.521 38 E N 0.813 121.073 120.200 0.100 0.000 2.442 38 E HA 0.403 4.887 4.350 0.224 0.000 0.262 38 E C 0.758 177.429 176.600 0.118 0.000 1.004 38 E CA 0.887 57.336 56.400 0.081 0.000 0.928 38 E CB -0.420 29.306 29.700 0.043 0.000 0.937 38 E HN 1.181 nan 8.360 nan 0.000 0.446 39 G N 3.465 112.329 108.800 0.106 0.000 2.409 39 G HA2 -0.153 3.941 3.960 0.224 0.000 0.421 39 G HA3 -0.153 3.941 3.960 0.224 0.000 0.421 39 G C -1.267 173.721 174.900 0.147 0.000 1.259 39 G CA -0.387 44.764 45.100 0.085 0.000 1.011 39 G HN 0.616 nan 8.290 nan 0.000 0.497 40 D N 0.419 120.855 120.400 0.060 0.000 2.329 40 D HA 0.670 5.445 4.640 0.224 0.000 0.246 40 D C -0.054 176.233 176.300 -0.021 0.000 1.111 40 D CA 0.474 54.522 54.000 0.079 0.000 0.941 40 D CB 0.904 41.721 40.800 0.028 0.000 1.169 40 D HN 0.506 nan 8.370 nan 0.000 0.441 41 H N -1.046 118.041 119.070 0.027 0.000 3.096 41 H HA 0.455 5.143 4.556 0.218 0.000 0.335 41 H C 0.362 175.743 175.328 0.087 0.000 0.990 41 H CA -0.723 55.363 56.048 0.064 0.000 1.393 41 H CB 1.427 31.214 29.762 0.043 0.000 1.742 41 H HN 0.417 nan 8.280 nan 0.000 0.501 42 G N 1.524 110.446 108.800 0.203 0.000 2.464 42 G HA2 0.174 4.268 3.960 0.224 0.000 0.231 42 G HA3 0.174 4.268 3.960 0.224 0.000 0.231 42 G C -0.865 174.093 174.900 0.095 0.000 1.267 42 G CA 0.197 45.358 45.100 0.102 0.000 0.863 42 G HN 0.425 nan 8.290 nan 0.000 0.559 43 F N 2.280 121.966 119.950 -0.441 0.000 2.659 43 F HA 0.478 5.041 4.527 0.061 0.000 0.342 43 F C -0.297 175.313 175.800 -0.317 0.000 1.168 43 F CA -1.009 56.832 58.000 -0.264 0.000 1.003 43 F CB 1.031 39.972 39.000 -0.098 0.000 1.267 43 F HN 0.614 nan 8.300 nan 0.000 0.463 44 H N 2.643 121.656 119.070 -0.096 0.000 2.865 44 H HA 0.718 5.406 4.556 0.220 0.000 0.372 44 H C -1.198 174.075 175.328 -0.092 0.000 1.173 44 H CA -1.441 54.534 56.048 -0.121 0.000 1.147 44 H CB 2.275 31.935 29.762 -0.169 0.000 1.805 44 H HN 0.207 nan 8.280 nan 0.000 0.553 45 V N 2.385 122.372 119.914 0.122 0.000 2.370 45 V HA 0.135 4.390 4.120 0.224 0.000 0.279 45 V C 0.059 176.305 176.094 0.252 0.000 1.029 45 V CA -0.476 61.892 62.300 0.113 0.000 0.870 45 V CB 0.453 32.320 31.823 0.073 0.000 0.984 45 V HN 0.730 nan 8.190 nan 0.000 0.451 46 H N 2.669 121.748 119.070 0.014 0.000 2.496 46 H HA 0.213 4.898 4.556 0.215 0.000 0.342 46 H C 0.686 175.972 175.328 -0.070 0.000 1.170 46 H CA -0.509 55.571 56.048 0.053 0.000 1.274 46 H CB 2.161 31.975 29.762 0.087 0.000 1.538 46 H HN 0.669 nan 8.280 nan 0.000 0.542 47 Q N 1.686 121.441 119.800 -0.075 0.000 2.045 47 Q HA -0.128 4.346 4.340 0.224 0.000 0.206 47 Q C -0.399 175.258 176.000 -0.571 0.000 0.991 47 Q CA 1.600 57.155 55.803 -0.412 0.000 0.851 47 Q CB 0.194 28.466 28.738 -0.777 0.000 0.911 47 Q HN 0.343 nan 8.270 nan 0.000 0.418 48 F N -1.326 118.640 119.950 0.027 0.000 2.425 48 F HA 0.438 5.103 4.527 0.230 0.000 0.331 48 F C 0.895 176.684 175.800 -0.017 0.000 1.085 48 F CA -0.790 57.206 58.000 -0.007 0.000 1.028 48 F CB 1.396 40.405 39.000 0.014 0.000 1.177 48 F HN -0.063 nan 8.300 nan 0.000 0.487 49 G N 0.949 109.840 108.800 0.150 0.000 3.943 49 G HA2 0.129 4.223 3.960 0.224 0.000 0.275 49 G HA3 0.129 4.223 3.960 0.224 0.000 0.275 49 G C -0.950 173.989 174.900 0.065 0.000 1.234 49 G CA -0.163 44.972 45.100 0.058 0.000 1.522 49 G HN 0.495 nan 8.290 nan 0.000 0.636 50 D N 0.439 120.897 120.400 0.098 0.000 2.414 50 D HA 0.130 4.904 4.640 0.224 0.000 0.232 50 D C 0.025 176.351 176.300 0.043 0.000 1.070 50 D CA -0.672 53.361 54.000 0.055 0.000 0.839 50 D CB 1.158 41.983 40.800 0.043 0.000 1.079 50 D HN 0.112 nan 8.370 nan 0.000 0.521 51 N N 2.009 120.721 118.700 0.021 0.000 2.380 51 N HA -0.010 4.864 4.740 0.224 0.000 0.255 51 N C 1.111 176.626 175.510 0.009 0.000 1.158 51 N CA 0.072 53.130 53.050 0.014 0.000 0.878 51 N CB 0.316 38.807 38.487 0.006 0.000 1.138 51 N HN 0.333 nan 8.380 nan 0.000 0.509 52 T N -2.868 111.690 114.554 0.006 0.000 3.035 52 T HA -0.013 4.471 4.350 0.224 0.000 0.268 52 T C 0.727 175.429 174.700 0.004 0.000 1.109 52 T CA 0.909 63.010 62.100 0.000 0.000 1.119 52 T CB 0.045 68.908 68.868 -0.008 0.000 0.900 52 T HN 0.092 nan 8.240 nan 0.000 0.503 53 Q N 1.104 120.911 119.800 0.011 0.000 2.333 53 Q HA 0.427 4.901 4.340 0.224 0.000 0.365 53 Q C 1.006 177.018 176.000 0.020 0.000 0.882 53 Q CA 0.108 55.920 55.803 0.015 0.000 1.124 53 Q CB 0.794 29.544 28.738 0.019 0.000 1.345 53 Q HN 0.630 nan 8.270 nan 0.000 0.409 54 G N 0.609 109.417 108.800 0.014 0.000 2.552 54 G HA2 -0.351 3.743 3.960 0.224 0.000 0.265 54 G HA3 -0.351 3.743 3.960 0.224 0.000 0.265 54 G C 0.728 175.636 174.900 0.013 0.000 1.234 54 G CA 0.036 45.143 45.100 0.011 0.000 0.944 54 G HN 0.470 nan 8.290 nan 0.000 0.568 55 c N 0.625 119.230 118.600 0.007 0.000 2.576 55 c HA 0.285 4.990 4.570 0.224 0.000 0.267 55 c C 2.927 177.041 174.090 0.039 0.000 1.364 55 c CA 1.374 57.700 56.329 -0.005 0.000 1.723 55 c CB -1.472 41.009 42.510 -0.050 0.000 1.778 55 c HN 0.790 nan 8.230 nan 0.000 0.572 56 T N 1.585 116.174 114.554 0.058 0.000 2.812 56 T HA -0.112 4.372 4.350 0.224 0.000 0.264 56 T C 1.914 176.680 174.700 0.109 0.000 1.042 56 T CA 1.876 64.030 62.100 0.090 0.000 1.140 56 T CB -0.283 68.626 68.868 0.068 0.000 0.870 56 T HN 0.728 nan 8.240 nan 0.000 0.445 57 S N 1.559 117.309 115.700 0.083 0.000 2.595 57 S HA 0.213 4.817 4.470 0.224 0.000 0.235 57 S C 2.005 176.700 174.600 0.159 0.000 0.974 57 S CA 0.424 58.676 58.200 0.088 0.000 0.942 57 S CB -0.410 62.815 63.200 0.041 0.000 0.766 57 S HN 0.478 nan 8.310 nan 0.000 0.536 58 A N 1.301 124.235 122.820 0.190 0.000 2.167 58 A HA 0.519 4.973 4.320 0.224 0.000 0.214 58 A C 1.569 179.375 177.584 0.371 0.000 1.151 58 A CA 0.570 52.761 52.037 0.256 0.000 0.735 58 A CB -1.138 17.968 19.000 0.176 0.000 0.802 58 A HN 1.362 nan 8.150 nan 0.000 0.467 59 G N -0.593 108.420 108.800 0.355 0.000 2.642 59 G HA2 -0.170 3.925 3.960 0.224 0.000 0.231 59 G HA3 -0.170 3.925 3.960 0.224 0.000 0.231 59 G C -2.452 172.542 174.900 0.157 0.000 1.338 59 G CA -0.232 45.062 45.100 0.322 0.000 0.883 59 G HN 0.490 nan 8.290 nan 0.000 0.570 60 P HA 0.243 nan 4.420 nan 0.000 0.279 60 P C -0.174 176.957 177.300 -0.282 0.000 1.282 60 P CA -0.313 62.676 63.100 -0.186 0.000 0.788 60 P CB 0.318 31.915 31.700 -0.172 0.000 1.139 61 H N -0.869 117.915 119.070 -0.476 0.000 2.848 61 H HA 0.039 4.741 4.556 0.243 0.000 0.341 61 H C 0.087 175.256 175.328 -0.264 0.000 1.060 61 H CA -0.664 55.139 56.048 -0.407 0.000 1.444 61 H CB -0.002 29.607 29.762 -0.255 0.000 1.446 61 H HN 0.284 nan 8.280 nan 0.000 0.583 62 F N 3.798 123.662 119.950 -0.143 0.000 2.546 62 F HA -0.062 4.590 4.527 0.207 0.000 0.388 62 F C 0.244 175.945 175.800 -0.164 0.000 1.051 62 F CA -0.341 57.560 58.000 -0.165 0.000 1.130 62 F CB -0.254 38.684 39.000 -0.103 0.000 1.044 62 F HN 0.482 nan 8.300 nan 0.000 0.553 63 N N 8.070 126.484 118.700 -0.476 0.000 2.703 63 N HA 0.304 5.179 4.740 0.224 0.000 0.283 63 N C -2.027 173.193 175.510 -0.484 0.000 1.851 63 N CA -1.604 51.148 53.050 -0.497 0.000 0.826 63 N CB 0.475 38.644 38.487 -0.531 0.000 1.239 63 N HN 0.281 nan 8.380 nan 0.000 0.495 64 P HA -0.073 nan 4.420 nan 0.000 0.225 64 P C 0.714 177.739 177.300 -0.458 0.000 1.148 64 P CA 0.751 63.531 63.100 -0.533 0.000 0.779 64 P CB 0.545 31.795 31.700 -0.750 0.000 0.780 65 L N -0.806 120.147 121.223 -0.450 0.000 2.628 65 L HA 0.153 4.628 4.340 0.224 0.000 0.229 65 L C 0.378 177.145 176.870 -0.170 0.000 1.137 65 L CA -0.109 54.549 54.840 -0.302 0.000 0.909 65 L CB -0.571 41.311 42.059 -0.294 0.000 1.137 65 L HN -0.163 nan 8.230 nan 0.000 0.470 66 S N 0.928 116.536 115.700 -0.153 0.000 3.524 66 S HA -0.171 4.433 4.470 0.224 0.000 0.377 66 S C 0.136 174.715 174.600 -0.035 0.000 0.949 66 S CA 0.970 59.120 58.200 -0.083 0.000 1.264 66 S CB -1.125 62.035 63.200 -0.066 0.000 0.918 66 S HN 0.471 nan 8.310 nan 0.000 0.517 67 K N 0.269 120.677 120.400 0.014 0.000 2.313 67 K HA 0.504 4.958 4.320 0.224 0.000 0.235 67 K C 0.086 176.746 176.600 0.099 0.000 1.035 67 K CA -1.134 55.169 56.287 0.026 0.000 0.868 67 K CB 1.276 33.764 32.500 -0.021 0.000 1.232 67 K HN 0.090 nan 8.250 nan 0.000 0.459 68 K N 0.729 121.117 120.400 -0.019 0.000 2.107 68 K HA 0.118 4.572 4.320 0.224 0.000 0.251 68 K C -0.153 176.199 176.600 -0.414 0.000 1.012 68 K CA -0.508 55.735 56.287 -0.073 0.000 0.920 68 K CB 0.438 32.904 32.500 -0.056 0.000 1.033 68 K HN 0.477 nan 8.250 nan 0.000 0.478 69 H N -0.727 117.950 119.070 -0.655 0.000 2.852 69 H HA 0.279 4.969 4.556 0.222 0.000 0.362 69 H C 0.130 175.252 175.328 -0.343 0.000 1.122 69 H CA 1.296 56.874 56.048 -0.783 0.000 1.419 69 H CB 0.597 30.132 29.762 -0.377 0.000 1.401 69 H HN 0.665 nan 8.280 nan 0.000 0.609 70 G N 1.165 109.373 108.800 -0.986 0.000 2.650 70 G HA2 0.484 4.578 3.960 0.224 0.000 0.310 70 G HA3 0.484 4.578 3.960 0.224 0.000 0.310 70 G C -0.625 173.953 174.900 -0.536 0.000 1.270 70 G CA -0.469 44.303 45.100 -0.547 0.000 0.810 70 G HN 0.898 nan 8.290 nan 0.000 0.493 71 G N -0.733 107.930 108.800 -0.228 0.000 2.461 71 G HA2 0.625 4.720 3.960 0.224 0.000 0.329 71 G HA3 0.625 4.720 3.960 0.224 0.000 0.329 71 G C -0.960 173.898 174.900 -0.070 0.000 1.170 71 G CA -0.942 44.096 45.100 -0.103 0.000 0.935 71 G HN 0.355 nan 8.290 nan 0.000 0.492 72 P HA -0.138 nan 4.420 nan 0.000 0.217 72 P C 1.085 178.384 177.300 -0.002 0.000 1.148 72 P CA 1.287 64.394 63.100 0.011 0.000 0.828 72 P CB 0.314 32.045 31.700 0.052 0.000 0.783 73 K N -0.860 119.536 120.400 -0.006 0.000 2.432 73 K HA 0.027 4.481 4.320 0.224 0.000 0.196 73 K C 0.458 177.045 176.600 -0.022 0.000 1.038 73 K CA 0.189 56.471 56.287 -0.008 0.000 0.986 73 K CB -0.186 32.313 32.500 -0.003 0.000 0.782 73 K HN 0.226 nan 8.250 nan 0.000 0.485 74 D N 1.329 121.704 120.400 -0.041 0.000 2.372 74 D HA -0.037 4.738 4.640 0.224 0.000 0.243 74 D C 0.761 177.028 176.300 -0.055 0.000 1.121 74 D CA 0.192 54.159 54.000 -0.054 0.000 0.898 74 D CB 1.466 42.217 40.800 -0.083 0.000 1.202 74 D HN 0.108 nan 8.370 nan 0.000 0.428 75 E N 0.673 120.844 120.200 -0.049 0.000 2.216 75 E HA -0.162 4.322 4.350 0.224 0.000 0.192 75 E C 0.026 176.588 176.600 -0.062 0.000 0.988 75 E CA 0.475 56.847 56.400 -0.047 0.000 0.834 75 E CB 0.336 30.014 29.700 -0.036 0.000 0.772 75 E HN 0.249 nan 8.360 nan 0.000 0.479 76 E N 1.017 121.173 120.200 -0.074 0.000 2.042 76 E HA 0.140 4.624 4.350 0.224 0.000 0.260 76 E C -1.085 175.430 176.600 -0.141 0.000 0.975 76 E CA -0.356 55.989 56.400 -0.091 0.000 0.799 76 E CB 0.156 29.808 29.700 -0.079 0.000 1.131 76 E HN 0.216 nan 8.360 nan 0.000 0.423 77 R N 1.625 122.036 120.500 -0.148 0.000 2.734 77 R HA 0.480 4.954 4.340 0.224 0.000 0.271 77 R C -0.834 175.388 176.300 -0.129 0.000 1.021 77 R CA -0.953 55.015 56.100 -0.220 0.000 0.893 77 R CB 0.783 30.980 30.300 -0.173 0.000 1.244 77 R HN 0.315 nan 8.270 nan 0.000 0.464 78 H N -0.341 118.666 119.070 -0.105 0.000 2.551 78 H HA 0.148 4.834 4.556 0.217 0.000 0.358 78 H C 1.000 176.255 175.328 -0.122 0.000 1.151 78 H CA -0.829 55.155 56.048 -0.107 0.000 1.374 78 H CB 1.912 31.666 29.762 -0.012 0.000 1.473 78 H HN 0.263 nan 8.280 nan 0.000 0.574 79 V N 2.381 122.246 119.914 -0.082 0.000 2.392 79 V HA -0.214 4.041 4.120 0.224 0.000 0.249 79 V C 2.288 178.417 176.094 0.059 0.000 1.059 79 V CA 2.330 64.575 62.300 -0.092 0.000 1.051 79 V CB -0.698 30.941 31.823 -0.306 0.000 0.658 79 V HN 1.074 nan 8.190 nan 0.000 0.455 80 G N -0.675 108.190 108.800 0.109 0.000 2.776 80 G HA2 -0.101 3.993 3.960 0.224 0.000 0.209 80 G HA3 -0.101 3.993 3.960 0.224 0.000 0.209 80 G C 0.287 175.260 174.900 0.121 0.000 1.145 80 G CA -0.009 45.188 45.100 0.160 0.000 0.791 80 G HN 0.466 nan 8.290 nan 0.000 0.530 81 D N 0.873 121.343 120.400 0.116 0.000 2.398 81 D HA 0.151 4.925 4.640 0.224 0.000 0.250 81 D C 0.973 177.371 176.300 0.164 0.000 1.287 81 D CA 0.132 54.218 54.000 0.144 0.000 0.992 81 D CB 0.872 41.647 40.800 -0.042 0.000 1.071 81 D HN 0.155 nan 8.370 nan 0.000 0.514 82 L N 1.334 122.697 121.223 0.233 0.000 2.791 82 L HA 0.235 4.709 4.340 0.224 0.000 0.239 82 L C 1.595 178.595 176.870 0.218 0.000 1.203 82 L CA -0.378 54.579 54.840 0.196 0.000 1.002 82 L CB -0.294 41.882 42.059 0.195 0.000 1.295 82 L HN 0.497 nan 8.230 nan 0.000 0.504 83 G N 1.120 110.047 108.800 0.213 0.000 2.556 83 G HA2 -0.275 3.819 3.960 0.224 0.000 0.283 83 G HA3 -0.275 3.819 3.960 0.224 0.000 0.283 83 G C -0.091 174.899 174.900 0.151 0.000 1.177 83 G CA -0.244 44.962 45.100 0.177 0.000 0.978 83 G HN 0.363 nan 8.290 nan 0.000 0.554 84 N N -0.084 118.686 118.700 0.116 0.000 2.292 84 N HA 0.610 5.484 4.740 0.224 0.000 0.303 84 N C -0.325 175.200 175.510 0.024 0.000 1.140 84 N CA 0.255 53.356 53.050 0.086 0.000 0.788 84 N CB 2.364 40.893 38.487 0.070 0.000 1.361 84 N HN 1.262 nan 8.380 nan 0.000 0.489 85 V N -1.481 118.417 119.914 -0.026 0.000 2.604 85 V HA 0.637 4.891 4.120 0.224 0.000 0.305 85 V C -0.001 176.070 176.094 -0.037 0.000 1.043 85 V CA -0.554 61.667 62.300 -0.133 0.000 0.888 85 V CB 1.438 33.028 31.823 -0.389 0.000 0.995 85 V HN 0.534 nan 8.190 nan 0.000 0.429 86 T N 4.241 118.771 114.554 -0.041 0.000 2.744 86 T HA 0.742 5.226 4.350 0.224 0.000 0.291 86 T C 0.237 174.926 174.700 -0.018 0.000 0.957 86 T CA 0.192 62.293 62.100 0.001 0.000 1.002 86 T CB 1.188 70.054 68.868 -0.004 0.000 0.919 86 T HN 1.337 nan 8.240 nan 0.000 0.468 87 A N 3.520 126.350 122.820 0.017 0.000 2.306 87 A HA 0.666 5.121 4.320 0.224 0.000 0.314 87 A C 0.198 177.782 177.584 -0.000 0.000 1.164 87 A CA -0.928 51.095 52.037 -0.023 0.000 0.822 87 A CB 0.482 19.449 19.000 -0.055 0.000 1.130 87 A HN 0.854 nan 8.150 nan 0.000 0.496 88 D N 1.135 121.525 120.400 -0.017 0.000 2.506 88 D HA 0.221 4.995 4.640 0.224 0.000 0.272 88 D C 0.748 177.046 176.300 -0.003 0.000 1.214 88 D CA -0.538 53.457 54.000 -0.008 0.000 1.067 88 D CB 0.403 41.194 40.800 -0.015 0.000 1.117 88 D HN 0.352 nan 8.370 nan 0.000 0.578 89 K N -0.429 119.970 120.400 -0.001 0.000 2.113 89 K HA -0.172 4.282 4.320 0.224 0.000 0.208 89 K C 1.086 177.684 176.600 -0.004 0.000 1.047 89 K CA 1.428 57.716 56.287 0.001 0.000 0.928 89 K CB -0.554 31.946 32.500 0.000 0.000 0.716 89 K HN 0.412 nan 8.250 nan 0.000 0.446 90 N N -0.221 118.473 118.700 -0.011 0.000 2.521 90 N HA 0.003 4.877 4.740 0.224 0.000 0.188 90 N C 0.682 176.179 175.510 -0.022 0.000 1.146 90 N CA 0.822 53.863 53.050 -0.015 0.000 0.893 90 N CB 0.439 38.916 38.487 -0.017 0.000 0.975 90 N HN 0.385 nan 8.380 nan 0.000 0.451 91 G N -0.585 108.199 108.800 -0.026 0.000 2.160 91 G HA2 -0.251 3.843 3.960 0.224 0.000 0.251 91 G HA3 -0.251 3.843 3.960 0.224 0.000 0.251 91 G C -0.368 174.492 174.900 -0.068 0.000 1.008 91 G CA 0.292 45.366 45.100 -0.044 0.000 0.724 91 G HN 0.195 nan 8.290 nan 0.000 0.514 92 V N -0.011 119.866 119.914 -0.061 0.000 2.495 92 V HA 0.847 5.101 4.120 0.224 0.000 0.298 92 V C 0.397 176.442 176.094 -0.082 0.000 1.031 92 V CA -0.312 61.945 62.300 -0.072 0.000 0.871 92 V CB 1.797 33.589 31.823 -0.053 0.000 0.988 92 V HN 1.225 nan 8.190 nan 0.000 0.432 93 A N 6.027 128.781 122.820 -0.111 0.000 2.318 93 A HA 0.831 5.285 4.320 0.224 0.000 0.317 93 A C -0.752 176.753 177.584 -0.131 0.000 1.159 93 A CA -0.535 51.428 52.037 -0.124 0.000 0.799 93 A CB 0.724 19.623 19.000 -0.168 0.000 1.194 93 A HN 0.619 nan 8.150 nan 0.000 0.479 94 I N 3.393 123.898 120.570 -0.109 0.000 2.331 94 I HA 0.232 4.536 4.170 0.224 0.000 0.292 94 I C 0.002 176.040 176.117 -0.132 0.000 0.998 94 I CA -0.378 60.861 61.300 -0.102 0.000 1.267 94 I CB 1.140 39.099 38.000 -0.068 0.000 1.386 94 I HN 0.285 nan 8.210 nan 0.000 0.476 95 V N 6.269 126.088 119.914 -0.159 0.000 2.461 95 V HA 0.309 4.563 4.120 0.224 0.000 0.275 95 V C 0.157 176.183 176.094 -0.112 0.000 1.047 95 V CA -0.189 61.994 62.300 -0.195 0.000 0.955 95 V CB 1.368 33.020 31.823 -0.286 0.000 0.988 95 V HN 0.692 nan 8.190 nan 0.000 0.471 96 D N 5.172 125.520 120.400 -0.086 0.000 2.365 96 D HA 0.437 5.211 4.640 0.224 0.000 0.235 96 D C -1.283 175.010 176.300 -0.012 0.000 1.368 96 D CA -0.165 53.810 54.000 -0.041 0.000 1.001 96 D CB 1.311 42.092 40.800 -0.033 0.000 1.364 96 D HN 0.394 nan 8.370 nan 0.000 0.577 97 I N 1.874 122.452 120.570 0.014 0.000 2.647 97 I HA 0.402 4.706 4.170 0.224 0.000 0.295 97 I C -0.519 175.633 176.117 0.059 0.000 1.078 97 I CA -1.037 60.293 61.300 0.051 0.000 1.048 97 I CB 2.783 40.847 38.000 0.106 0.000 1.239 97 I HN -0.021 nan 8.210 nan 0.000 0.421 98 V N 3.737 123.686 119.914 0.059 0.000 2.407 98 V HA 0.368 4.622 4.120 0.224 0.000 0.291 98 V C -1.082 175.054 176.094 0.070 0.000 1.018 98 V CA -0.399 61.938 62.300 0.062 0.000 0.842 98 V CB 1.765 33.614 31.823 0.044 0.000 0.996 98 V HN 0.691 nan 8.190 nan 0.000 0.426 99 D N 5.824 126.276 120.400 0.088 0.000 2.498 99 D HA 0.580 5.355 4.640 0.224 0.000 0.247 99 D C -1.825 174.520 176.300 0.076 0.000 1.070 99 D CA -1.678 52.373 54.000 0.085 0.000 0.842 99 D CB 3.317 44.183 40.800 0.110 0.000 1.361 99 D HN 0.280 nan 8.370 nan 0.000 0.484 100 P HA 0.038 nan 4.420 nan 0.000 0.257 100 P C 0.804 178.133 177.300 0.049 0.000 1.241 100 P CA -0.025 63.105 63.100 0.049 0.000 0.816 100 P CB 0.740 32.461 31.700 0.034 0.000 1.150 101 L N 0.405 121.659 121.223 0.052 0.000 2.286 101 L HA 0.271 4.745 4.340 0.224 0.000 0.203 101 L C 1.366 178.283 176.870 0.079 0.000 1.068 101 L CA 0.305 55.172 54.840 0.044 0.000 0.811 101 L CB -0.748 41.320 42.059 0.015 0.000 0.989 101 L HN -0.169 nan 8.230 nan 0.000 0.467 102 I N -2.012 118.622 120.570 0.106 0.000 2.882 102 I HA 0.375 4.679 4.170 0.224 0.000 0.286 102 I C 0.397 176.588 176.117 0.123 0.000 1.139 102 I CA 0.029 61.414 61.300 0.141 0.000 1.379 102 I CB 0.679 38.767 38.000 0.147 0.000 1.410 102 I HN 0.040 nan 8.210 nan 0.000 0.594 103 S N 3.272 119.043 115.700 0.119 0.000 2.588 103 S HA 0.572 5.176 4.470 0.224 0.000 0.275 103 S C -0.056 174.564 174.600 0.033 0.000 1.130 103 S CA -0.889 57.362 58.200 0.086 0.000 0.855 103 S CB 1.692 64.955 63.200 0.105 0.000 1.116 103 S HN 0.714 nan 8.310 nan 0.000 0.472 104 L N 2.421 123.654 121.223 0.017 0.000 2.667 104 L HA 0.358 4.832 4.340 0.224 0.000 0.232 104 L C 0.268 177.126 176.870 -0.020 0.000 1.138 104 L CA -0.054 54.770 54.840 -0.026 0.000 0.921 104 L CB 0.080 42.134 42.059 -0.009 0.000 1.180 104 L HN 0.711 nan 8.230 nan 0.000 0.487 105 S N -1.594 114.107 115.700 0.001 0.000 2.596 105 S HA 0.828 5.432 4.470 0.224 0.000 0.270 105 S C -0.179 174.419 174.600 -0.003 0.000 1.155 105 S CA -0.180 58.016 58.200 -0.007 0.000 0.827 105 S CB 2.268 65.466 63.200 -0.003 0.000 1.130 105 S HN 0.295 nan 8.310 nan 0.000 0.467 106 G N 0.990 109.772 108.800 -0.030 0.000 2.795 106 G HA2 -0.122 3.972 3.960 0.224 0.000 0.664 106 G HA3 -0.122 3.972 3.960 0.224 0.000 0.664 106 G C 0.210 175.034 174.900 -0.127 0.000 1.381 106 G CA 0.201 45.265 45.100 -0.061 0.000 0.853 106 G HN 0.924 nan 8.290 nan 0.000 0.545 107 E N -0.751 119.286 120.200 -0.272 0.000 2.172 107 E HA -0.258 4.227 4.350 0.224 0.000 0.213 107 E C 0.823 177.114 176.600 -0.516 0.000 1.051 107 E CA 2.418 58.485 56.400 -0.555 0.000 0.860 107 E CB -0.148 28.898 29.700 -1.089 0.000 0.755 107 E HN 0.497 nan 8.360 nan 0.000 0.462 108 Y N 0.019 120.396 120.300 0.129 0.000 2.839 108 Y HA 0.280 4.963 4.550 0.221 0.000 0.361 108 Y C 0.266 176.306 175.900 0.234 0.000 1.008 108 Y CA -0.513 57.756 58.100 0.282 0.000 1.534 108 Y CB 0.360 38.933 38.460 0.188 0.000 1.395 108 Y HN -0.180 nan 8.280 nan 0.000 0.534 109 S N 1.165 116.944 115.700 0.131 0.000 2.592 109 S HA 0.283 4.887 4.470 0.224 0.000 0.271 109 S C 1.177 175.696 174.600 -0.134 0.000 1.326 109 S CA -0.566 57.641 58.200 0.011 0.000 1.024 109 S CB 0.438 63.609 63.200 -0.049 0.000 0.921 109 S HN 0.572 nan 8.310 nan 0.000 0.527 110 I N 1.932 122.394 120.570 -0.180 0.000 3.883 110 I HA 0.434 4.738 4.170 0.224 0.000 0.326 110 I C 0.020 175.937 176.117 -0.333 0.000 1.283 110 I CA -0.288 60.811 61.300 -0.336 0.000 1.161 110 I CB -0.060 37.770 38.000 -0.284 0.000 1.012 110 I HN 0.414 nan 8.210 nan 0.000 0.421 111 I N 3.445 123.863 120.570 -0.253 0.000 2.556 111 I HA 0.212 4.516 4.170 0.224 0.000 0.284 111 I C 1.430 177.441 176.117 -0.177 0.000 1.114 111 I CA 1.156 62.329 61.300 -0.211 0.000 1.418 111 I CB 0.690 38.604 38.000 -0.144 0.000 1.394 111 I HN 0.548 nan 8.210 nan 0.000 0.552 112 G N 5.171 113.881 108.800 -0.150 0.000 2.175 112 G HA2 -0.210 3.884 3.960 0.224 0.000 0.244 112 G HA3 -0.210 3.884 3.960 0.224 0.000 0.244 112 G C 0.420 175.250 174.900 -0.117 0.000 0.982 112 G CA -0.372 44.664 45.100 -0.107 0.000 0.641 112 G HN 0.584 nan 8.290 nan 0.000 0.527 113 R N -0.385 120.004 120.500 -0.185 0.000 2.719 113 R HA 0.711 5.186 4.340 0.224 0.000 0.233 113 R C -0.505 175.721 176.300 -0.124 0.000 1.257 113 R CA -0.255 55.731 56.100 -0.190 0.000 1.109 113 R CB 0.624 30.706 30.300 -0.363 0.000 1.447 113 R HN 0.121 nan 8.270 nan 0.000 0.537 114 T N 1.335 115.842 114.554 -0.079 0.000 2.807 114 T HA 0.331 4.815 4.350 0.224 0.000 0.279 114 T C -0.555 174.105 174.700 -0.067 0.000 0.993 114 T CA -0.614 61.455 62.100 -0.051 0.000 0.970 114 T CB 1.243 70.102 68.868 -0.015 0.000 0.950 114 T HN 0.099 nan 8.240 nan 0.000 0.441 115 M N 3.570 123.124 119.600 -0.078 0.000 2.188 115 M HA 0.524 5.138 4.480 0.224 0.000 0.357 115 M C -0.888 175.307 176.300 -0.174 0.000 1.204 115 M CA -1.232 53.995 55.300 -0.123 0.000 1.095 115 M CB 0.876 33.464 32.600 -0.020 0.000 1.604 115 M HN 0.332 nan 8.290 nan 0.000 0.464 116 V N 4.405 124.158 119.914 -0.268 0.000 2.588 116 V HA 0.581 4.835 4.120 0.224 0.000 0.304 116 V C -1.023 174.939 176.094 -0.221 0.000 1.042 116 V CA -0.994 61.105 62.300 -0.336 0.000 0.877 116 V CB 2.259 33.650 31.823 -0.721 0.000 0.996 116 V HN 0.601 nan 8.190 nan 0.000 0.425 117 V N 5.183 125.027 119.914 -0.116 0.000 2.417 117 V HA 0.568 4.822 4.120 0.224 0.000 0.291 117 V C -0.201 175.853 176.094 -0.066 0.000 1.024 117 V CA -0.259 62.069 62.300 0.047 0.000 0.861 117 V CB 1.261 33.151 31.823 0.113 0.000 0.985 117 V HN 0.895 nan 8.190 nan 0.000 0.436 118 H N 3.556 122.731 119.070 0.175 0.000 2.509 118 H HA 0.297 4.983 4.556 0.216 0.000 0.359 118 H C 0.730 176.197 175.328 0.232 0.000 1.253 118 H CA 0.158 56.313 56.048 0.178 0.000 1.373 118 H CB 1.684 31.550 29.762 0.173 0.000 1.555 118 H HN 0.819 nan 8.280 nan 0.000 0.586 119 E N 1.080 121.470 120.200 0.317 0.000 2.016 119 E HA -0.063 4.421 4.350 0.224 0.000 0.190 119 E C -0.313 176.274 176.600 -0.022 0.000 0.985 119 E CA 0.885 57.397 56.400 0.187 0.000 0.802 119 E CB 0.321 30.102 29.700 0.135 0.000 0.762 119 E HN 0.445 nan 8.360 nan 0.000 0.448 120 K N 0.622 121.011 120.400 -0.017 0.000 2.168 120 K HA 0.381 4.835 4.320 0.224 0.000 0.239 120 K C -2.497 174.049 176.600 -0.090 0.000 0.999 120 K CA -2.138 54.082 56.287 -0.112 0.000 0.900 120 K CB 1.150 33.620 32.500 -0.049 0.000 1.111 120 K HN -0.057 nan 8.250 nan 0.000 0.452 121 P HA -0.055 nan 4.420 nan 0.000 0.271 121 P C -1.069 176.251 177.300 0.033 0.000 1.244 121 P CA 0.025 63.109 63.100 -0.026 0.000 0.793 121 P CB 0.393 32.076 31.700 -0.028 0.000 0.984 122 D N -0.052 120.401 120.400 0.088 0.000 2.349 122 D HA 0.088 4.862 4.640 0.224 0.000 0.232 122 D C 0.255 176.640 176.300 0.142 0.000 1.071 122 D CA -0.355 53.741 54.000 0.160 0.000 0.832 122 D CB 0.207 41.183 40.800 0.293 0.000 1.086 122 D HN 0.256 nan 8.370 nan 0.000 0.504 123 D N 3.769 124.238 120.400 0.114 0.000 2.378 123 D HA -0.096 4.678 4.640 0.224 0.000 0.227 123 D C 0.912 177.279 176.300 0.111 0.000 1.012 123 D CA 0.102 54.154 54.000 0.088 0.000 0.905 123 D CB -0.434 40.397 40.800 0.052 0.000 0.895 123 D HN 0.542 nan 8.370 nan 0.000 0.532 124 L N -1.366 119.973 121.223 0.193 0.000 3.717 124 L HA -0.199 4.275 4.340 0.224 0.000 0.411 124 L C 1.144 178.057 176.870 0.072 0.000 1.233 124 L CA 0.108 55.020 54.840 0.120 0.000 0.917 124 L CB -2.393 39.694 42.059 0.047 0.000 1.902 124 L HN 0.435 nan 8.230 nan 0.000 0.894 125 G N 0.109 109.028 108.800 0.198 0.000 2.221 125 G HA2 -0.324 3.770 3.960 0.224 0.000 0.265 125 G HA3 -0.324 3.770 3.960 0.224 0.000 0.265 125 G C 0.604 175.530 174.900 0.043 0.000 1.041 125 G CA 0.645 45.817 45.100 0.120 0.000 0.807 125 G HN 0.631 nan 8.290 nan 0.000 0.502 126 R N -1.042 119.485 120.500 0.044 0.000 2.566 126 R HA 0.268 4.742 4.340 0.224 0.000 0.388 126 R C 2.181 178.492 176.300 0.018 0.000 0.989 126 R CA 0.370 56.483 56.100 0.022 0.000 1.164 126 R CB 0.464 30.774 30.300 0.017 0.000 1.459 126 R HN 0.290 nan 8.270 nan 0.000 0.553 127 G N -0.291 108.522 108.800 0.021 0.000 2.623 127 G HA2 0.165 4.259 3.960 0.224 0.000 0.214 127 G HA3 0.165 4.259 3.960 0.224 0.000 0.214 127 G C 1.041 175.944 174.900 0.004 0.000 1.138 127 G CA 0.851 45.957 45.100 0.011 0.000 0.794 127 G HN 0.435 nan 8.290 nan 0.000 0.535 128 G N 0.423 109.225 108.800 0.003 0.000 2.475 128 G HA2 -0.302 3.792 3.960 0.224 0.000 0.209 128 G HA3 -0.302 3.792 3.960 0.224 0.000 0.209 128 G C 0.604 175.502 174.900 -0.004 0.000 1.127 128 G CA 0.368 45.468 45.100 -0.001 0.000 0.681 128 G HN 0.980 nan 8.290 nan 0.000 0.517 129 N N 1.140 119.836 118.700 -0.006 0.000 2.255 129 N HA 0.470 5.344 4.740 0.224 0.000 0.253 129 N C 0.770 176.271 175.510 -0.015 0.000 1.313 129 N CA 0.676 53.720 53.050 -0.011 0.000 0.912 129 N CB 0.308 38.787 38.487 -0.013 0.000 1.145 129 N HN 0.171 nan 8.380 nan 0.000 0.511 130 E N -1.832 118.357 120.200 -0.019 0.000 2.385 130 E HA -0.021 4.463 4.350 0.224 0.000 0.194 130 E C 0.649 177.226 176.600 -0.038 0.000 1.013 130 E CA 0.425 56.811 56.400 -0.023 0.000 0.866 130 E CB -0.057 29.631 29.700 -0.020 0.000 0.832 130 E HN 0.641 nan 8.360 nan 0.000 0.500 131 E N -0.689 119.484 120.200 -0.045 0.000 2.489 131 E HA 0.059 4.544 4.350 0.224 0.000 0.193 131 E C 1.490 178.033 176.600 -0.096 0.000 1.057 131 E CA 0.163 56.520 56.400 -0.072 0.000 0.866 131 E CB -0.063 29.601 29.700 -0.061 0.000 0.916 131 E HN 0.060 nan 8.360 nan 0.000 0.500 132 S N -1.332 114.333 115.700 -0.058 0.000 2.458 132 S HA -0.036 4.568 4.470 0.224 0.000 0.223 132 S C 1.500 176.100 174.600 -0.001 0.000 1.019 132 S CA 1.161 59.340 58.200 -0.035 0.000 0.937 132 S CB -0.016 63.184 63.200 -0.000 0.000 0.788 132 S HN 0.360 nan 8.310 nan 0.000 0.511 133 T N -1.508 113.040 114.554 -0.010 0.000 3.186 133 T HA 0.436 4.920 4.350 0.224 0.000 0.257 133 T C 0.908 175.615 174.700 0.012 0.000 1.029 133 T CA -0.313 61.801 62.100 0.024 0.000 0.916 133 T CB 0.480 69.351 68.868 0.004 0.000 1.041 133 T HN 0.308 nan 8.240 nan 0.000 0.562 134 K N 1.220 121.575 120.400 -0.075 0.000 2.412 134 K HA 0.113 4.567 4.320 0.224 0.000 0.201 134 K C 1.710 178.104 176.600 -0.343 0.000 1.275 134 K CA 0.794 57.022 56.287 -0.098 0.000 0.910 134 K CB 0.682 33.114 32.500 -0.113 0.000 1.346 134 K HN 0.278 nan 8.250 nan 0.000 0.490 135 T N -3.820 110.444 114.554 -0.483 0.000 3.087 135 T HA 0.249 4.733 4.350 0.224 0.000 0.283 135 T C 1.007 175.304 174.700 -0.671 0.000 0.956 135 T CA 0.384 62.101 62.100 -0.638 0.000 0.894 135 T CB 1.061 69.706 68.868 -0.372 0.000 1.160 135 T HN 0.309 nan 8.240 nan 0.000 0.532 136 G N 2.575 111.013 108.800 -0.604 0.000 2.179 136 G HA2 -0.357 3.737 3.960 0.224 0.000 0.257 136 G HA3 -0.357 3.737 3.960 0.224 0.000 0.257 136 G C 0.320 175.167 174.900 -0.088 0.000 1.010 136 G CA 0.186 45.150 45.100 -0.227 0.000 0.736 136 G HN 0.787 nan 8.290 nan 0.000 0.513 137 N N -2.361 116.265 118.700 -0.122 0.000 2.708 137 N HA -0.224 4.650 4.740 0.224 0.000 0.249 137 N C 1.500 176.969 175.510 -0.068 0.000 1.097 137 N CA 1.487 54.491 53.050 -0.076 0.000 0.710 137 N CB -1.099 37.364 38.487 -0.039 0.000 1.032 137 N HN 1.444 nan 8.380 nan 0.000 0.551 138 A N -0.097 122.651 122.820 -0.120 0.000 2.209 138 A HA 0.433 4.888 4.320 0.224 0.000 0.212 138 A C 1.730 179.265 177.584 -0.081 0.000 1.158 138 A CA 1.360 53.315 52.037 -0.137 0.000 0.742 138 A CB -0.499 18.306 19.000 -0.323 0.000 0.790 138 A HN 1.128 nan 8.150 nan 0.000 0.472 139 G N -0.600 108.170 108.800 -0.050 0.000 2.598 139 G HA2 -0.090 4.004 3.960 0.224 0.000 0.244 139 G HA3 -0.090 4.004 3.960 0.224 0.000 0.244 139 G C 0.422 175.436 174.900 0.189 0.000 1.302 139 G CA 0.393 45.527 45.100 0.057 0.000 0.903 139 G HN 1.763 nan 8.290 nan 0.000 0.575 140 S N -0.435 115.373 115.700 0.181 0.000 2.587 140 S HA 0.485 5.089 4.470 0.224 0.000 0.260 140 S C 0.611 175.378 174.600 0.277 0.000 1.353 140 S CA 0.818 59.138 58.200 0.200 0.000 0.995 140 S CB 0.538 63.810 63.200 0.119 0.000 0.912 140 S HN 0.822 nan 8.310 nan 0.000 0.568 141 R N 1.946 122.543 120.500 0.161 0.000 2.215 141 R HA 0.381 4.856 4.340 0.224 0.000 0.337 141 R C 0.583 176.888 176.300 0.009 0.000 1.010 141 R CA -0.323 55.787 56.100 0.017 0.000 0.871 141 R CB 0.615 30.889 30.300 -0.043 0.000 1.134 141 R HN 0.632 nan 8.270 nan 0.000 0.477 142 L N 1.279 122.510 121.223 0.012 0.000 2.131 142 L HA 0.175 4.649 4.340 0.224 0.000 0.206 142 L C 0.890 177.754 176.870 -0.009 0.000 1.087 142 L CA 0.721 55.574 54.840 0.021 0.000 0.767 142 L CB -0.024 42.065 42.059 0.050 0.000 0.917 142 L HN 0.580 nan 8.230 nan 0.000 0.441 143 A N -1.049 121.750 122.820 -0.035 0.000 2.594 143 A HA 0.653 5.107 4.320 0.224 0.000 0.295 143 A C -1.078 176.470 177.584 -0.060 0.000 1.071 143 A CA -0.532 51.484 52.037 -0.035 0.000 0.685 143 A CB 1.429 20.416 19.000 -0.022 0.000 1.285 143 A HN 0.279 nan 8.150 nan 0.000 0.405 144 c N -1.019 117.551 118.600 -0.049 0.000 3.306 144 c HA 1.042 5.746 4.570 0.224 0.000 0.335 144 c C 0.005 174.075 174.090 -0.033 0.000 1.382 144 c CA -0.087 56.204 56.329 -0.064 0.000 1.254 144 c CB 1.200 43.647 42.510 -0.106 0.000 1.555 144 c HN 2.469 nan 8.230 nan 0.000 0.463 145 G N -0.105 108.678 108.800 -0.029 0.000 2.632 145 G HA2 0.614 4.708 3.960 0.224 0.000 0.292 145 G HA3 0.614 4.708 3.960 0.224 0.000 0.292 145 G C -1.663 173.227 174.900 -0.016 0.000 1.465 145 G CA -0.465 44.628 45.100 -0.013 0.000 0.824 145 G HN 1.317 nan 8.290 nan 0.000 0.509 146 V N 1.477 121.381 119.914 -0.016 0.000 2.583 146 V HA 0.290 4.544 4.120 0.224 0.000 0.287 146 V C 0.647 176.719 176.094 -0.037 0.000 1.051 146 V CA -0.327 61.955 62.300 -0.030 0.000 1.010 146 V CB 1.257 33.066 31.823 -0.023 0.000 0.988 146 V HN 0.551 nan 8.190 nan 0.000 0.478 147 I N 4.403 124.924 120.570 -0.083 0.000 2.436 147 I HA 0.402 4.706 4.170 0.224 0.000 0.289 147 I C 0.993 177.045 176.117 -0.107 0.000 1.083 147 I CA 0.677 61.901 61.300 -0.126 0.000 1.372 147 I CB 0.545 38.354 38.000 -0.319 0.000 1.408 147 I HN 0.753 nan 8.210 nan 0.000 0.516 148 G N 6.487 115.256 108.800 -0.053 0.000 2.511 148 G HA2 0.670 4.764 3.960 0.224 0.000 0.318 148 G HA3 0.670 4.764 3.960 0.224 0.000 0.318 148 G C -0.462 174.427 174.900 -0.018 0.000 1.210 148 G CA -0.854 44.225 45.100 -0.035 0.000 0.969 148 G HN 0.460 nan 8.290 nan 0.000 0.484 149 I N 1.106 121.668 120.570 -0.014 0.000 2.556 149 I HA 0.338 4.642 4.170 0.224 0.000 0.284 149 I C 0.884 177.019 176.117 0.030 0.000 1.114 149 I CA 0.058 61.360 61.300 0.003 0.000 1.418 149 I CB 1.105 39.104 38.000 -0.003 0.000 1.394 149 I HN 0.485 nan 8.210 nan 0.000 0.552 150 A N 7.025 129.878 122.820 0.054 0.000 2.330 150 A HA 0.523 4.977 4.320 0.224 0.000 0.329 150 A C -0.156 177.464 177.584 0.059 0.000 1.135 150 A CA -0.770 51.312 52.037 0.074 0.000 0.817 150 A CB 1.229 20.306 19.000 0.127 0.000 1.269 150 A HN 0.742 nan 8.150 nan 0.000 0.469 151 K N 0.000 120.433 120.400 0.055 0.000 2.780 151 K HA 0.000 4.454 4.320 0.224 0.000 0.191 151 K CA 0.000 56.311 56.287 0.039 0.000 0.838 151 K CB 0.000 32.520 32.500 0.033 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543