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 3obl_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALYNVENQWG GSSAPWNEGG QWEIGSRSDQ NVVAINVESG DDGQTLNGTM DATA SEQUENCE TYAGEGPIGF RATLLGNNSY EVENQWGGDS APWHSGGNWI LGSRENQNVV DATA SEQUENCE AINVESGDDG QTLNGTMTYA GEGPIGFKGT LT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 2 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 3 L N 1.509 122.697 121.223 -0.058 0.000 2.289 3 L HA 0.592 4.796 4.340 -0.227 0.000 0.285 3 L C -1.133 175.661 176.870 -0.128 0.000 1.049 3 L CA -0.444 54.409 54.840 0.022 0.000 0.804 3 L CB 0.955 43.024 42.059 0.017 0.000 1.195 3 L HN 0.729 nan 8.230 nan 0.000 0.428 4 Y N 1.387 121.723 120.300 0.059 0.000 2.409 4 Y HA 0.334 4.765 4.550 -0.198 0.000 0.343 4 Y C 0.106 176.006 175.900 -0.001 0.000 0.973 4 Y CA -1.032 57.074 58.100 0.011 0.000 1.064 4 Y CB 1.583 40.044 38.460 0.000 0.000 1.207 4 Y HN 0.471 nan 8.280 nan 0.000 0.452 5 N N 2.133 120.874 118.700 0.068 0.000 2.422 5 N HA 0.316 4.920 4.740 -0.227 0.000 0.264 5 N C -0.998 174.439 175.510 -0.122 0.000 1.063 5 N CA -0.137 52.914 53.050 0.002 0.000 0.959 5 N CB 1.592 40.065 38.487 -0.024 0.000 1.087 5 N HN 0.278 nan 8.380 nan 0.000 0.483 6 V N 2.269 122.055 119.914 -0.213 0.000 2.547 6 V HA 0.364 4.348 4.120 -0.227 0.000 0.299 6 V C 0.190 176.104 176.094 -0.300 0.000 1.040 6 V CA -0.632 61.352 62.300 -0.527 0.000 0.913 6 V CB 1.779 32.999 31.823 -1.005 0.000 0.992 6 V HN 0.553 nan 8.190 nan 0.000 0.449 7 E N 2.933 122.934 120.200 -0.332 0.000 2.288 7 E HA 0.527 4.741 4.350 -0.227 0.000 0.268 7 E C -1.251 175.444 176.600 0.159 0.000 0.885 7 E CA -0.731 55.651 56.400 -0.030 0.000 0.767 7 E CB 2.360 32.051 29.700 -0.014 0.000 1.220 7 E HN 0.761 nan 8.360 nan 0.000 0.427 8 N N 1.043 119.915 118.700 0.287 0.000 2.312 8 N HA 0.312 4.916 4.740 -0.227 0.000 0.296 8 N C -1.446 173.962 175.510 -0.169 0.000 1.193 8 N CA -0.810 52.392 53.050 0.253 0.000 0.773 8 N CB 2.025 40.750 38.487 0.396 0.000 1.435 8 N HN 0.272 nan 8.380 nan 0.000 0.484 9 Q N 1.369 120.896 119.800 -0.456 0.000 2.285 9 Q HA 0.449 4.653 4.340 -0.227 0.000 0.269 9 Q C -2.023 173.778 176.000 -0.332 0.000 1.030 9 Q CA -0.795 54.476 55.803 -0.887 0.000 0.788 9 Q CB 1.521 29.193 28.738 -1.777 0.000 1.266 9 Q HN 0.725 nan 8.270 nan 0.000 0.438 10 W N 1.940 123.097 121.300 -0.240 0.000 2.962 10 W HA 0.794 5.313 4.660 -0.235 0.000 0.341 10 W C 0.386 176.829 176.519 -0.127 0.000 1.155 10 W CA -0.540 56.723 57.345 -0.137 0.000 1.165 10 W CB 0.618 30.043 29.460 -0.058 0.000 1.435 10 W HN 0.814 nan 8.180 nan 0.000 0.546 11 G N 0.345 109.241 108.800 0.159 0.000 2.159 11 G HA2 0.392 4.216 3.960 -0.227 0.000 0.227 11 G HA3 0.392 4.216 3.960 -0.227 0.000 0.227 11 G C 0.550 175.442 174.900 -0.013 0.000 0.986 11 G CA 0.222 45.364 45.100 0.070 0.000 0.651 11 G HN 2.564 nan 8.290 nan 0.000 0.523 12 G N -1.623 107.154 108.800 -0.038 0.000 2.479 12 G HA2 0.400 4.224 3.960 -0.227 0.000 0.686 12 G HA3 0.400 4.224 3.960 -0.227 0.000 0.686 12 G C 0.869 175.710 174.900 -0.099 0.000 1.295 12 G CA 0.830 45.900 45.100 -0.050 0.000 0.922 12 G HN 1.834 nan 8.290 nan 0.000 0.582 13 S N -1.400 114.265 115.700 -0.060 0.000 2.507 13 S HA 0.083 4.417 4.470 -0.227 0.000 0.235 13 S C 2.001 176.571 174.600 -0.049 0.000 0.988 13 S CA 1.890 60.060 58.200 -0.050 0.000 0.944 13 S CB -0.150 63.051 63.200 0.002 0.000 0.762 13 S HN 2.134 nan 8.310 nan 0.000 0.526 14 S N 0.215 115.879 115.700 -0.060 0.000 2.539 14 S HA 0.672 5.006 4.470 -0.227 0.000 0.221 14 S C 0.624 175.171 174.600 -0.088 0.000 0.987 14 S CA -0.155 58.018 58.200 -0.045 0.000 0.929 14 S CB -0.031 63.154 63.200 -0.024 0.000 0.832 14 S HN 0.693 nan 8.310 nan 0.000 0.492 15 A N 3.127 125.848 122.820 -0.165 0.000 2.313 15 A HA 0.688 4.872 4.320 -0.227 0.000 0.261 15 A C -2.277 175.125 177.584 -0.304 0.000 1.090 15 A CA -1.644 50.260 52.037 -0.223 0.000 0.807 15 A CB -0.265 18.573 19.000 -0.270 0.000 1.055 15 A HN 0.359 nan 8.150 nan 0.000 0.492 16 P HA 0.142 nan 4.420 nan 0.000 0.272 16 P C -1.084 175.966 177.300 -0.416 0.000 1.240 16 P CA -0.140 62.820 63.100 -0.232 0.000 0.791 16 P CB 0.369 31.966 31.700 -0.171 0.000 0.978 17 W N 0.540 121.715 121.300 -0.209 0.000 2.375 17 W HA 0.343 4.858 4.660 -0.241 0.000 0.336 17 W C 0.615 176.989 176.519 -0.242 0.000 1.160 17 W CA 0.046 57.255 57.345 -0.226 0.000 1.266 17 W CB 0.646 30.015 29.460 -0.151 0.000 1.195 17 W HN 0.200 nan 8.180 nan 0.000 0.599 18 N N 1.357 120.030 118.700 -0.044 0.000 2.225 18 N HA 0.173 4.777 4.740 -0.227 0.000 0.298 18 N C -1.318 174.242 175.510 0.083 0.000 1.076 18 N CA -0.914 52.115 53.050 -0.035 0.000 0.792 18 N CB 1.956 40.349 38.487 -0.157 0.000 1.498 18 N HN 0.366 nan 8.380 nan 0.000 0.474 19 E N -0.060 120.193 120.200 0.087 0.000 2.415 19 E HA 0.217 4.431 4.350 -0.227 0.000 0.263 19 E C 0.781 177.479 176.600 0.163 0.000 0.995 19 E CA 0.372 56.830 56.400 0.097 0.000 0.915 19 E CB 0.454 30.202 29.700 0.081 0.000 0.951 19 E HN 0.738 nan 8.360 nan 0.000 0.449 20 G N 2.377 111.277 108.800 0.167 0.000 3.863 20 G HA2 0.504 4.328 3.960 -0.227 0.000 0.290 20 G HA3 0.504 4.328 3.960 -0.227 0.000 0.290 20 G C 0.414 175.558 174.900 0.407 0.000 1.018 20 G CA 0.122 45.400 45.100 0.296 0.000 0.824 20 G HN 0.841 nan 8.290 nan 0.000 0.507 21 G N -0.177 108.802 108.800 0.298 0.000 2.655 21 G HA2 -0.124 3.700 3.960 -0.227 0.000 0.680 21 G HA3 -0.124 3.700 3.960 -0.227 0.000 0.680 21 G C -0.680 174.452 174.900 0.387 0.000 1.302 21 G CA -0.938 44.371 45.100 0.349 0.000 0.872 21 G HN 0.410 nan 8.290 nan 0.000 0.540 22 Q N -0.512 119.515 119.800 0.378 0.000 2.314 22 Q HA 0.501 4.705 4.340 -0.227 0.000 0.259 22 Q C -0.880 175.435 176.000 0.525 0.000 0.951 22 Q CA -0.414 55.603 55.803 0.357 0.000 0.909 22 Q CB 1.419 30.282 28.738 0.208 0.000 1.236 22 Q HN 0.464 nan 8.270 nan 0.000 0.444 23 W N 1.232 122.632 121.300 0.168 0.000 2.578 23 W HA 0.374 4.880 4.660 -0.257 0.000 0.346 23 W C 0.033 176.669 176.519 0.196 0.000 1.075 23 W CA -0.861 56.602 57.345 0.197 0.000 1.233 23 W CB 1.138 30.730 29.460 0.221 0.000 1.358 23 W HN 0.472 nan 8.180 nan 0.000 0.574 24 E N 2.042 122.474 120.200 0.386 0.000 2.155 24 E HA 0.601 4.815 4.350 -0.227 0.000 0.264 24 E C -1.470 175.172 176.600 0.069 0.000 0.886 24 E CA -0.183 56.350 56.400 0.221 0.000 0.752 24 E CB 0.566 30.361 29.700 0.158 0.000 1.133 24 E HN 0.389 nan 8.360 nan 0.000 0.414 25 I N 4.757 125.270 120.570 -0.096 0.000 2.468 25 I HA 0.661 4.695 4.170 -0.227 0.000 0.285 25 I C 0.098 175.743 176.117 -0.785 0.000 1.039 25 I CA -0.360 60.560 61.300 -0.633 0.000 1.074 25 I CB 1.867 39.667 38.000 -0.333 0.000 1.228 25 I HN 0.799 nan 8.210 nan 0.000 0.436 26 G N 3.861 111.678 108.800 -1.638 0.000 2.699 26 G HA2 -0.125 3.699 3.960 -0.227 0.000 0.686 26 G HA3 -0.125 3.699 3.960 -0.227 0.000 0.686 26 G C -0.240 174.562 174.900 -0.163 0.000 1.301 26 G CA -0.372 44.413 45.100 -0.524 0.000 0.816 26 G HN 0.563 nan 8.290 nan 0.000 0.595 27 S N 0.394 116.240 115.700 0.244 0.000 3.073 27 S HA 0.354 4.688 4.470 -0.227 0.000 0.252 27 S C 0.377 175.051 174.600 0.123 0.000 0.953 27 S CA -0.356 57.961 58.200 0.195 0.000 1.105 27 S CB 0.457 63.851 63.200 0.324 0.000 1.070 27 S HN 0.722 nan 8.310 nan 0.000 0.574 28 R N 0.970 121.511 120.500 0.067 0.000 2.621 28 R HA 0.387 4.591 4.340 -0.227 0.000 0.292 28 R C 0.864 177.151 176.300 -0.022 0.000 0.969 28 R CA -0.296 55.771 56.100 -0.055 0.000 0.887 28 R CB 1.453 31.581 30.300 -0.288 0.000 1.180 28 R HN 0.264 nan 8.270 nan 0.000 0.450 29 S N 0.348 116.031 115.700 -0.030 0.000 2.461 29 S HA -0.051 4.283 4.470 -0.227 0.000 0.228 29 S C 0.578 175.163 174.600 -0.025 0.000 1.005 29 S CA 0.713 58.901 58.200 -0.018 0.000 0.942 29 S CB 0.172 63.363 63.200 -0.016 0.000 0.776 29 S HN 0.574 nan 8.310 nan 0.000 0.514 30 D N 0.958 121.331 120.400 -0.045 0.000 2.398 30 D HA 0.214 4.718 4.640 -0.227 0.000 0.210 30 D C -0.108 176.171 176.300 -0.035 0.000 1.094 30 D CA 0.213 54.188 54.000 -0.041 0.000 0.839 30 D CB 0.444 41.211 40.800 -0.053 0.000 0.963 30 D HN 0.536 nan 8.370 nan 0.000 0.506 31 Q N 0.593 120.374 119.800 -0.032 0.000 2.271 31 Q HA 0.304 4.508 4.340 -0.227 0.000 0.268 31 Q C -0.794 175.299 176.000 0.155 0.000 1.021 31 Q CA -0.669 55.152 55.803 0.031 0.000 0.802 31 Q CB 2.333 31.050 28.738 -0.036 0.000 1.282 31 Q HN -0.127 nan 8.270 nan 0.000 0.431 32 N N 0.470 119.276 118.700 0.176 0.000 2.495 32 N HA 0.322 4.926 4.740 -0.227 0.000 0.280 32 N C -0.529 175.128 175.510 0.245 0.000 1.168 32 N CA -0.357 52.827 53.050 0.223 0.000 0.978 32 N CB 1.445 40.032 38.487 0.167 0.000 1.191 32 N HN 0.236 nan 8.380 nan 0.000 0.497 33 V N 1.569 121.565 119.914 0.137 0.000 2.585 33 V HA 0.000 3.984 4.120 -0.227 0.000 0.296 33 V C 1.494 177.584 176.094 -0.008 0.000 1.035 33 V CA 0.062 62.327 62.300 -0.058 0.000 1.084 33 V CB 0.972 32.689 31.823 -0.177 0.000 0.953 33 V HN 0.619 nan 8.190 nan 0.000 0.483 34 V N 1.399 121.299 119.914 -0.023 0.000 3.556 34 V HA 0.811 4.795 4.120 -0.227 0.000 0.287 34 V C 0.406 176.473 176.094 -0.044 0.000 1.422 34 V CA 0.560 62.853 62.300 -0.012 0.000 1.038 34 V CB 0.149 31.982 31.823 0.017 0.000 0.850 34 V HN 1.009 nan 8.190 nan 0.000 0.437 35 A N 0.323 123.100 122.820 -0.071 0.000 2.594 35 A HA 0.866 5.050 4.320 -0.227 0.000 0.296 35 A C -1.380 176.133 177.584 -0.119 0.000 1.061 35 A CA -0.472 51.511 52.037 -0.090 0.000 0.689 35 A CB 1.580 20.544 19.000 -0.060 0.000 1.280 35 A HN 0.347 nan 8.150 nan 0.000 0.406 36 I N 1.650 122.119 120.570 -0.168 0.000 2.571 36 I HA 0.414 4.448 4.170 -0.227 0.000 0.289 36 I C -0.922 175.051 176.117 -0.240 0.000 1.115 36 I CA -0.607 60.553 61.300 -0.234 0.000 1.045 36 I CB 2.568 40.401 38.000 -0.278 0.000 1.238 36 I HN 0.568 nan 8.210 nan 0.000 0.424 37 N N 6.216 124.774 118.700 -0.238 0.000 2.640 37 N HA 0.528 5.133 4.740 -0.227 0.000 0.262 37 N C -1.491 173.903 175.510 -0.193 0.000 1.174 37 N CA -0.324 52.617 53.050 -0.181 0.000 0.791 37 N CB 1.555 39.976 38.487 -0.110 0.000 1.279 37 N HN 0.468 nan 8.380 nan 0.000 0.535 38 V N -0.771 119.005 119.914 -0.229 0.000 3.078 38 V HA 0.806 4.790 4.120 -0.227 0.000 0.311 38 V C -0.425 175.590 176.094 -0.131 0.000 1.138 38 V CA -0.725 61.450 62.300 -0.207 0.000 1.007 38 V CB 2.302 33.892 31.823 -0.388 0.000 1.045 38 V HN 0.410 nan 8.190 nan 0.000 0.432 39 E N 0.586 120.741 120.200 -0.075 0.000 2.413 39 E HA 0.650 4.864 4.350 -0.227 0.000 0.277 39 E C -1.468 175.121 176.600 -0.018 0.000 0.958 39 E CA -0.754 55.618 56.400 -0.046 0.000 0.779 39 E CB 2.361 32.044 29.700 -0.030 0.000 1.278 39 E HN 0.866 nan 8.360 nan 0.000 0.456 40 S N -0.578 115.118 115.700 -0.007 0.000 2.500 40 S HA 0.576 4.910 4.470 -0.227 0.000 0.301 40 S C 0.212 174.819 174.600 0.011 0.000 1.092 40 S CA -0.254 57.953 58.200 0.012 0.000 1.030 40 S CB 1.300 64.517 63.200 0.029 0.000 1.031 40 S HN 0.651 nan 8.310 nan 0.000 0.483 41 G N 1.601 110.408 108.800 0.011 0.000 3.126 41 G HA2 0.155 3.979 3.960 -0.227 0.000 0.224 41 G HA3 0.155 3.979 3.960 -0.227 0.000 0.224 41 G C 0.009 174.915 174.900 0.010 0.000 1.142 41 G CA -0.088 45.017 45.100 0.008 0.000 0.759 41 G HN 0.777 nan 8.290 nan 0.000 0.550 42 D N -0.925 119.484 120.400 0.016 0.000 2.788 42 D HA 0.212 4.716 4.640 -0.227 0.000 0.289 42 D C 0.162 176.478 176.300 0.026 0.000 1.340 42 D CA -0.815 53.194 54.000 0.016 0.000 0.831 42 D CB 0.144 40.949 40.800 0.009 0.000 1.103 42 D HN -0.069 nan 8.370 nan 0.000 0.476 43 D N -0.536 119.884 120.400 0.032 0.000 3.079 43 D HA -0.141 4.363 4.640 -0.227 0.000 0.214 43 D C 1.322 177.663 176.300 0.068 0.000 1.145 43 D CA 1.924 55.950 54.000 0.043 0.000 0.958 43 D CB -1.270 39.549 40.800 0.032 0.000 1.117 43 D HN 0.702 nan 8.370 nan 0.000 0.416 44 G N -1.022 107.825 108.800 0.079 0.000 2.179 44 G HA2 -0.323 3.501 3.960 -0.227 0.000 0.220 44 G HA3 -0.323 3.501 3.960 -0.227 0.000 0.220 44 G C 0.927 175.934 174.900 0.179 0.000 0.990 44 G CA 0.547 45.730 45.100 0.137 0.000 0.646 44 G HN 0.335 nan 8.290 nan 0.000 0.517 45 Q N 0.322 120.178 119.800 0.094 0.000 2.167 45 Q HA 0.025 4.229 4.340 -0.227 0.000 0.202 45 Q C 1.467 177.529 176.000 0.104 0.000 0.970 45 Q CA 1.918 57.753 55.803 0.053 0.000 0.855 45 Q CB -0.092 28.651 28.738 0.007 0.000 0.911 45 Q HN 1.005 nan 8.270 nan 0.000 0.438 46 T N -2.436 112.188 114.554 0.116 0.000 2.909 46 T HA 0.713 4.927 4.350 -0.227 0.000 0.299 46 T C -0.597 174.164 174.700 0.102 0.000 1.073 46 T CA -0.817 61.352 62.100 0.116 0.000 0.999 46 T CB 1.627 70.510 68.868 0.025 0.000 1.098 46 T HN -0.021 nan 8.240 nan 0.000 0.477 47 L N 3.136 124.416 121.223 0.094 0.000 2.385 47 L HA 0.686 4.890 4.340 -0.227 0.000 0.273 47 L C -0.812 176.144 176.870 0.143 0.000 0.990 47 L CA -0.843 54.040 54.840 0.070 0.000 0.821 47 L CB 1.912 43.970 42.059 -0.001 0.000 1.279 47 L HN 0.937 nan 8.230 nan 0.000 0.412 48 N N 1.891 120.658 118.700 0.111 0.000 2.416 48 N HA 0.891 5.495 4.740 -0.227 0.000 0.276 48 N C -0.442 175.136 175.510 0.114 0.000 1.261 48 N CA -0.147 53.009 53.050 0.177 0.000 0.790 48 N CB 2.459 41.004 38.487 0.098 0.000 1.554 48 N HN 0.675 nan 8.380 nan 0.000 0.481 49 G N -0.798 108.102 108.800 0.167 0.000 2.530 49 G HA2 0.280 4.104 3.960 -0.227 0.000 0.081 49 G HA3 0.280 4.104 3.960 -0.227 0.000 0.081 49 G C -1.627 173.352 174.900 0.132 0.000 1.062 49 G CA 0.137 45.284 45.100 0.080 0.000 1.108 49 G HN 0.849 nan 8.290 nan 0.000 0.466 50 T N 0.325 114.898 114.554 0.033 0.000 2.906 50 T HA 0.718 4.932 4.350 -0.227 0.000 0.295 50 T C -0.372 174.313 174.700 -0.026 0.000 1.075 50 T CA 0.243 62.377 62.100 0.057 0.000 1.005 50 T CB 1.260 70.142 68.868 0.024 0.000 1.136 50 T HN 1.156 nan 8.240 nan 0.000 0.498 51 M N 0.728 120.360 119.600 0.052 0.000 2.664 51 M HA 0.814 5.158 4.480 -0.227 0.000 0.279 51 M C -1.482 174.831 176.300 0.022 0.000 1.275 51 M CA -0.708 54.592 55.300 0.001 0.000 0.829 51 M CB 2.247 34.890 32.600 0.073 0.000 1.727 51 M HN 0.411 nan 8.290 nan 0.000 0.459 52 T N 0.727 115.262 114.554 -0.031 0.000 2.921 52 T HA 0.541 4.755 4.350 -0.227 0.000 0.297 52 T C -1.670 173.001 174.700 -0.049 0.000 1.013 52 T CA -0.370 61.728 62.100 -0.002 0.000 0.990 52 T CB 0.862 69.735 68.868 0.008 0.000 1.023 52 T HN 0.498 nan 8.240 nan 0.000 0.447 53 Y N 1.714 122.054 120.300 0.066 0.000 2.301 53 Y HA 0.556 4.984 4.550 -0.203 0.000 0.325 53 Y C 0.985 176.892 175.900 0.012 0.000 1.203 53 Y CA -0.802 57.325 58.100 0.044 0.000 1.255 53 Y CB 0.700 39.175 38.460 0.024 0.000 1.232 53 Y HN 0.837 nan 8.280 nan 0.000 0.501 54 A N 1.757 124.699 122.820 0.203 0.000 2.567 54 A HA 0.367 4.551 4.320 -0.227 0.000 0.240 54 A C 1.386 179.010 177.584 0.066 0.000 1.053 54 A CA 0.892 52.991 52.037 0.103 0.000 0.755 54 A CB -1.101 17.950 19.000 0.085 0.000 0.978 54 A HN 1.548 nan 8.150 nan 0.000 0.507 55 G N 1.639 110.461 108.800 0.037 0.000 2.179 55 G HA2 -0.202 3.622 3.960 -0.227 0.000 0.260 55 G HA3 -0.202 3.622 3.960 -0.227 0.000 0.260 55 G C 0.028 174.929 174.900 0.002 0.000 0.977 55 G CA 0.698 45.804 45.100 0.011 0.000 0.641 55 G HN 0.897 nan 8.290 nan 0.000 0.533 56 E N -0.422 119.791 120.200 0.021 0.000 2.316 56 E HA 0.594 4.808 4.350 -0.227 0.000 0.258 56 E C 0.803 177.416 176.600 0.021 0.000 0.952 56 E CA -0.576 55.828 56.400 0.008 0.000 0.818 56 E CB 1.402 31.110 29.700 0.014 0.000 1.260 56 E HN 0.312 nan 8.360 nan 0.000 0.416 57 G N 0.897 109.708 108.800 0.018 0.000 2.557 57 G HA2 0.352 4.176 3.960 -0.227 0.000 0.292 57 G HA3 0.352 4.176 3.960 -0.227 0.000 0.292 57 G C -2.332 172.597 174.900 0.048 0.000 1.237 57 G CA -0.984 44.133 45.100 0.029 0.000 0.978 57 G HN 0.262 nan 8.290 nan 0.000 0.498 58 P HA 0.246 nan 4.420 nan 0.000 0.271 58 P C -0.246 177.109 177.300 0.090 0.000 1.218 58 P CA 0.195 63.330 63.100 0.058 0.000 0.780 58 P CB 1.021 32.744 31.700 0.039 0.000 0.901 59 I N -1.804 118.841 120.570 0.126 0.000 2.892 59 I HA 0.723 4.757 4.170 -0.227 0.000 0.306 59 I C 0.251 176.455 176.117 0.144 0.000 1.078 59 I CA -1.463 59.939 61.300 0.169 0.000 1.032 59 I CB 2.111 40.296 38.000 0.309 0.000 1.229 59 I HN 0.289 nan 8.210 nan 0.000 0.435 60 G N 2.403 111.236 108.800 0.054 0.000 2.554 60 G HA2 0.330 4.154 3.960 -0.227 0.000 0.238 60 G HA3 0.330 4.154 3.960 -0.227 0.000 0.238 60 G C -1.407 173.670 174.900 0.295 0.000 1.259 60 G CA -0.097 45.051 45.100 0.079 0.000 0.843 60 G HN 0.653 nan 8.290 nan 0.000 0.582 61 F N 2.585 122.687 119.950 0.253 0.000 2.557 61 F HA 0.649 5.106 4.527 -0.116 0.000 0.316 61 F C 0.062 175.960 175.800 0.163 0.000 1.141 61 F CA -1.246 56.867 58.000 0.187 0.000 0.922 61 F CB 1.613 40.608 39.000 -0.008 0.000 1.194 61 F HN 0.648 nan 8.300 nan 0.000 0.443 62 R N 4.875 125.239 120.500 -0.227 0.000 2.673 62 R HA 0.952 5.156 4.340 -0.227 0.000 0.281 62 R C -2.195 173.751 176.300 -0.590 0.000 0.991 62 R CA -1.116 54.801 56.100 -0.305 0.000 0.896 62 R CB 1.940 31.974 30.300 -0.443 0.000 1.201 62 R HN 0.735 nan 8.270 nan 0.000 0.457 63 A N 1.572 124.191 122.820 -0.335 0.000 2.486 63 A HA 0.657 4.841 4.320 -0.227 0.000 0.300 63 A C -1.110 176.499 177.584 0.041 0.000 1.048 63 A CA -0.744 51.146 52.037 -0.245 0.000 0.696 63 A CB 2.432 21.270 19.000 -0.270 0.000 1.278 63 A HN 0.676 nan 8.150 nan 0.000 0.405 64 T N 2.007 116.599 114.554 0.063 0.000 2.829 64 T HA 0.481 4.695 4.350 -0.227 0.000 0.280 64 T C -0.524 174.151 174.700 -0.041 0.000 0.999 64 T CA -0.337 61.788 62.100 0.042 0.000 0.983 64 T CB 1.158 69.991 68.868 -0.058 0.000 0.968 64 T HN 0.688 nan 8.240 nan 0.000 0.446 65 L N 4.409 125.489 121.223 -0.239 0.000 2.361 65 L HA 0.338 4.542 4.340 -0.227 0.000 0.278 65 L C 0.581 177.254 176.870 -0.328 0.000 1.113 65 L CA 0.221 54.670 54.840 -0.652 0.000 0.849 65 L CB -0.062 41.637 42.059 -0.600 0.000 1.155 65 L HN 0.728 nan 8.230 nan 0.000 0.452 66 L N 4.748 125.794 121.223 -0.294 0.000 2.298 66 L HA 0.469 4.673 4.340 -0.227 0.000 0.209 66 L C 0.976 177.762 176.870 -0.141 0.000 1.084 66 L CA 0.458 55.203 54.840 -0.158 0.000 0.816 66 L CB -0.440 41.561 42.059 -0.097 0.000 0.967 66 L HN 0.885 nan 8.230 nan 0.000 0.460 67 G N -1.189 107.505 108.800 -0.178 0.000 2.312 67 G HA2 -0.006 3.818 3.960 -0.227 0.000 0.347 67 G HA3 -0.006 3.818 3.960 -0.227 0.000 0.347 67 G C -0.791 174.051 174.900 -0.098 0.000 1.564 67 G CA -0.879 44.150 45.100 -0.118 0.000 0.981 67 G HN 0.015 nan 8.290 nan 0.000 0.678 68 N N 0.957 119.617 118.700 -0.066 0.000 2.716 68 N HA -0.205 4.399 4.740 -0.227 0.000 0.250 68 N C 0.944 176.434 175.510 -0.032 0.000 1.033 68 N CA 1.574 54.604 53.050 -0.035 0.000 0.727 68 N CB -0.788 37.690 38.487 -0.015 0.000 0.950 68 N HN 1.097 nan 8.380 nan 0.000 0.541 69 N N -3.443 115.221 118.700 -0.061 0.000 2.863 69 N HA -0.179 4.425 4.740 -0.227 0.000 0.245 69 N C -0.998 174.537 175.510 0.042 0.000 1.001 69 N CA 1.330 54.375 53.050 -0.009 0.000 0.901 69 N CB -1.299 37.188 38.487 0.000 0.000 1.124 69 N HN 0.442 nan 8.380 nan 0.000 0.582 70 S N 0.465 116.135 115.700 -0.050 0.000 2.499 70 S HA 0.541 4.875 4.470 -0.227 0.000 0.279 70 S C -0.343 174.196 174.600 -0.102 0.000 1.219 70 S CA -0.339 57.881 58.200 0.033 0.000 1.062 70 S CB 0.823 64.037 63.200 0.024 0.000 0.978 70 S HN 0.168 nan 8.310 nan 0.000 0.489 71 Y N 0.946 121.284 120.300 0.064 0.000 2.409 71 Y HA 0.437 4.868 4.550 -0.198 0.000 0.343 71 Y C 0.155 176.055 175.900 0.001 0.000 0.973 71 Y CA -1.134 56.975 58.100 0.015 0.000 1.064 71 Y CB 1.198 39.657 38.460 -0.002 0.000 1.207 71 Y HN 0.494 nan 8.280 nan 0.000 0.452 72 E N 2.168 122.413 120.200 0.075 0.000 2.152 72 E HA 0.439 4.653 4.350 -0.227 0.000 0.285 72 E C -1.538 174.995 176.600 -0.111 0.000 1.043 72 E CA -0.282 56.125 56.400 0.012 0.000 0.839 72 E CB 0.648 30.338 29.700 -0.016 0.000 1.069 72 E HN 0.401 nan 8.360 nan 0.000 0.399 73 V N 4.987 124.778 119.914 -0.206 0.000 2.472 73 V HA 0.401 4.385 4.120 -0.227 0.000 0.290 73 V C 0.076 176.005 176.094 -0.276 0.000 1.037 73 V CA -0.576 61.418 62.300 -0.510 0.000 0.908 73 V CB 1.517 32.762 31.823 -0.963 0.000 0.985 73 V HN 0.717 nan 8.190 nan 0.000 0.454 74 E N 3.073 123.099 120.200 -0.290 0.000 2.277 74 E HA 0.548 4.762 4.350 -0.227 0.000 0.266 74 E C -1.213 175.510 176.600 0.204 0.000 0.901 74 E CA -0.767 55.641 56.400 0.013 0.000 0.782 74 E CB 2.344 32.069 29.700 0.042 0.000 1.228 74 E HN 0.769 nan 8.360 nan 0.000 0.424 75 N N 0.863 119.765 118.700 0.337 0.000 2.321 75 N HA 0.302 4.906 4.740 -0.227 0.000 0.290 75 N C -1.531 173.888 175.510 -0.151 0.000 1.212 75 N CA -0.806 52.404 53.050 0.266 0.000 0.767 75 N CB 2.098 40.856 38.487 0.452 0.000 1.494 75 N HN 0.264 nan 8.380 nan 0.000 0.479 76 Q N 1.392 120.919 119.800 -0.455 0.000 2.271 76 Q HA 0.444 4.648 4.340 -0.227 0.000 0.268 76 Q C -2.045 173.782 176.000 -0.288 0.000 1.021 76 Q CA -0.777 54.502 55.803 -0.873 0.000 0.802 76 Q CB 1.540 29.203 28.738 -1.793 0.000 1.282 76 Q HN 0.727 nan 8.270 nan 0.000 0.431 77 W N 1.948 123.147 121.300 -0.169 0.000 2.962 77 W HA 0.793 5.313 4.660 -0.235 0.000 0.341 77 W C 0.392 176.866 176.519 -0.075 0.000 1.155 77 W CA -0.538 56.754 57.345 -0.088 0.000 1.165 77 W CB 0.631 30.080 29.460 -0.017 0.000 1.435 77 W HN 0.815 nan 8.180 nan 0.000 0.546 78 G N 0.351 109.264 108.800 0.189 0.000 2.159 78 G HA2 0.390 4.214 3.960 -0.227 0.000 0.227 78 G HA3 0.390 4.214 3.960 -0.227 0.000 0.227 78 G C 0.545 175.447 174.900 0.004 0.000 0.986 78 G CA 0.220 45.373 45.100 0.089 0.000 0.651 78 G HN 2.563 nan 8.290 nan 0.000 0.523 79 G N -0.986 107.801 108.800 -0.022 0.000 2.497 79 G HA2 0.307 4.131 3.960 -0.227 0.000 0.686 79 G HA3 0.307 4.131 3.960 -0.227 0.000 0.686 79 G C -0.032 174.816 174.900 -0.086 0.000 1.288 79 G CA 0.434 45.512 45.100 -0.037 0.000 0.899 79 G HN 0.444 nan 8.290 nan 0.000 0.608 80 D N -0.197 120.174 120.400 -0.048 0.000 2.351 80 D HA 0.064 4.568 4.640 -0.227 0.000 0.216 80 D C 2.194 178.473 176.300 -0.034 0.000 0.968 80 D CA 1.575 55.554 54.000 -0.035 0.000 0.899 80 D CB 0.131 40.938 40.800 0.012 0.000 0.907 80 D HN 0.294 nan 8.370 nan 0.000 0.514 81 S N -0.458 115.212 115.700 -0.050 0.000 2.540 81 S HA 0.352 4.686 4.470 -0.227 0.000 0.218 81 S C 0.759 175.312 174.600 -0.078 0.000 0.977 81 S CA -0.402 57.775 58.200 -0.038 0.000 0.918 81 S CB 0.671 63.858 63.200 -0.021 0.000 0.806 81 S HN 0.290 nan 8.310 nan 0.000 0.496 82 A N 2.778 125.506 122.820 -0.154 0.000 2.287 82 A HA 0.637 4.821 4.320 -0.227 0.000 0.273 82 A C -2.596 174.804 177.584 -0.306 0.000 1.091 82 A CA -1.538 50.370 52.037 -0.216 0.000 0.817 82 A CB -0.363 18.482 19.000 -0.258 0.000 1.069 82 A HN 0.094 nan 8.150 nan 0.000 0.492 83 P HA 0.120 nan 4.420 nan 0.000 0.269 83 P C -1.100 175.813 177.300 -0.646 0.000 1.209 83 P CA 0.140 63.011 63.100 -0.381 0.000 0.776 83 P CB 0.280 31.740 31.700 -0.400 0.000 0.876 84 W N 1.810 122.806 121.300 -0.506 0.000 2.313 84 W HA 0.295 4.811 4.660 -0.240 0.000 0.328 84 W C 0.739 176.867 176.519 -0.652 0.000 1.197 84 W CA 0.363 57.422 57.345 -0.477 0.000 1.235 84 W CB 0.531 29.835 29.460 -0.260 0.000 1.158 84 W HN 0.332 nan 8.180 nan 0.000 0.578 85 H N 0.626 119.675 119.070 -0.035 0.000 2.690 85 H HA 0.288 4.706 4.556 -0.229 0.000 0.368 85 H C -0.455 174.932 175.328 0.098 0.000 1.150 85 H CA -0.969 55.070 56.048 -0.016 0.000 1.174 85 H CB 1.821 31.515 29.762 -0.114 0.000 1.684 85 H HN 0.170 nan 8.280 nan 0.000 0.538 86 S N 0.826 116.661 115.700 0.225 0.000 2.537 86 S HA 0.121 4.455 4.470 -0.227 0.000 0.286 86 S C 1.230 175.975 174.600 0.242 0.000 1.299 86 S CA 0.091 58.398 58.200 0.178 0.000 1.067 86 S CB 0.525 63.810 63.200 0.142 0.000 0.864 86 S HN 0.819 nan 8.310 nan 0.000 0.494 87 G N 1.409 110.343 108.800 0.223 0.000 3.774 87 G HA2 0.547 4.371 3.960 -0.227 0.000 0.287 87 G HA3 0.547 4.371 3.960 -0.227 0.000 0.287 87 G C 0.558 175.717 174.900 0.433 0.000 1.030 87 G CA 0.076 45.380 45.100 0.341 0.000 0.824 87 G HN 1.202 nan 8.290 nan 0.000 0.518 88 G N 0.467 109.456 108.800 0.316 0.000 2.757 88 G HA2 -0.188 3.636 3.960 -0.227 0.000 0.638 88 G HA3 -0.188 3.636 3.960 -0.227 0.000 0.638 88 G C -0.853 174.283 174.900 0.393 0.000 1.344 88 G CA -0.880 44.433 45.100 0.355 0.000 0.855 88 G HN 0.338 nan 8.290 nan 0.000 0.537 89 N N 0.070 119.004 118.700 0.389 0.000 2.425 89 N HA 0.542 5.146 4.740 -0.227 0.000 0.268 89 N C -0.719 175.128 175.510 0.562 0.000 0.991 89 N CA -0.138 53.138 53.050 0.377 0.000 0.931 89 N CB 0.976 39.595 38.487 0.220 0.000 1.130 89 N HN 0.464 nan 8.380 nan 0.000 0.493 90 W N 1.629 123.037 121.300 0.179 0.000 2.576 90 W HA 0.596 5.101 4.660 -0.258 0.000 0.360 90 W C 0.233 176.872 176.519 0.201 0.000 1.109 90 W CA -0.652 56.816 57.345 0.204 0.000 1.237 90 W CB 0.652 30.247 29.460 0.225 0.000 1.369 90 W HN 0.200 nan 8.180 nan 0.000 0.609 91 I N 2.936 123.743 120.570 0.394 0.000 2.410 91 I HA 0.342 4.376 4.170 -0.227 0.000 0.286 91 I C -0.904 175.250 176.117 0.061 0.000 1.009 91 I CA -0.692 60.742 61.300 0.223 0.000 1.111 91 I CB 0.788 38.877 38.000 0.148 0.000 1.262 91 I HN -0.004 nan 8.210 nan 0.000 0.443 92 L N 6.389 127.545 121.223 -0.112 0.000 2.404 92 L HA 0.837 5.041 4.340 -0.227 0.000 0.272 92 L C 0.193 176.575 176.870 -0.812 0.000 0.980 92 L CA -0.549 53.896 54.840 -0.659 0.000 0.836 92 L CB 1.730 43.580 42.059 -0.348 0.000 1.238 92 L HN 0.843 nan 8.230 nan 0.000 0.408 93 G N 1.956 109.748 108.800 -1.681 0.000 2.662 93 G HA2 -0.083 3.741 3.960 -0.227 0.000 0.686 93 G HA3 -0.083 3.741 3.960 -0.227 0.000 0.686 93 G C -0.229 174.554 174.900 -0.194 0.000 1.271 93 G CA -0.293 44.490 45.100 -0.529 0.000 0.816 93 G HN 0.507 nan 8.290 nan 0.000 0.608 94 S N 0.299 116.131 115.700 0.220 0.000 3.093 94 S HA 0.344 4.678 4.470 -0.227 0.000 0.251 94 S C 0.407 175.081 174.600 0.123 0.000 0.905 94 S CA -0.350 57.959 58.200 0.182 0.000 1.124 94 S CB 0.430 63.815 63.200 0.309 0.000 1.124 94 S HN 0.731 nan 8.310 nan 0.000 0.574 95 R N 0.555 121.099 120.500 0.073 0.000 2.750 95 R HA 0.436 4.640 4.340 -0.227 0.000 0.281 95 R C 0.543 176.836 176.300 -0.012 0.000 0.972 95 R CA -0.694 55.383 56.100 -0.037 0.000 0.912 95 R CB 1.221 31.376 30.300 -0.242 0.000 1.187 95 R HN -0.010 nan 8.270 nan 0.000 0.464 96 E N 1.214 121.400 120.200 -0.024 0.000 2.112 96 E HA -0.054 4.160 4.350 -0.227 0.000 0.190 96 E C 0.510 177.098 176.600 -0.020 0.000 0.979 96 E CA 1.525 57.916 56.400 -0.015 0.000 0.814 96 E CB 0.271 29.963 29.700 -0.014 0.000 0.762 96 E HN 0.459 nan 8.360 nan 0.000 0.460 97 N N -0.046 118.630 118.700 -0.040 0.000 2.205 97 N HA 0.074 4.678 4.740 -0.227 0.000 0.201 97 N C -0.550 174.942 175.510 -0.030 0.000 1.128 97 N CA 0.144 53.173 53.050 -0.035 0.000 0.867 97 N CB 0.794 39.254 38.487 -0.044 0.000 0.996 97 N HN 0.188 nan 8.380 nan 0.000 0.503 98 Q N 0.331 120.111 119.800 -0.032 0.000 2.305 98 Q HA 0.370 4.574 4.340 -0.227 0.000 0.271 98 Q C -0.987 175.102 176.000 0.149 0.000 1.046 98 Q CA -0.647 55.173 55.803 0.029 0.000 0.798 98 Q CB 2.127 30.842 28.738 -0.040 0.000 1.286 98 Q HN 0.006 nan 8.270 nan 0.000 0.435 99 N N 0.407 119.217 118.700 0.183 0.000 2.476 99 N HA 0.340 4.944 4.740 -0.227 0.000 0.275 99 N C -0.576 175.096 175.510 0.271 0.000 1.190 99 N CA -0.358 52.831 53.050 0.232 0.000 0.977 99 N CB 1.470 40.059 38.487 0.170 0.000 1.200 99 N HN 0.225 nan 8.380 nan 0.000 0.515 100 V N 1.571 121.580 119.914 0.159 0.000 2.572 100 V HA 0.013 3.997 4.120 -0.227 0.000 0.291 100 V C 1.462 177.564 176.094 0.014 0.000 1.039 100 V CA -0.001 62.284 62.300 -0.024 0.000 1.055 100 V CB 1.049 32.789 31.823 -0.139 0.000 0.969 100 V HN 0.618 nan 8.190 nan 0.000 0.482 101 V N 1.428 121.340 119.914 -0.003 0.000 3.556 101 V HA 0.803 4.787 4.120 -0.227 0.000 0.287 101 V C 0.426 176.503 176.094 -0.030 0.000 1.422 101 V CA 0.562 62.864 62.300 0.004 0.000 1.038 101 V CB 0.143 31.984 31.823 0.029 0.000 0.850 101 V HN 0.976 nan 8.190 nan 0.000 0.437 102 A N 0.361 123.147 122.820 -0.056 0.000 2.589 102 A HA 0.875 5.059 4.320 -0.227 0.000 0.296 102 A C -1.355 176.166 177.584 -0.106 0.000 1.062 102 A CA -0.503 51.488 52.037 -0.077 0.000 0.686 102 A CB 1.632 20.600 19.000 -0.053 0.000 1.282 102 A HN 0.355 nan 8.150 nan 0.000 0.404 103 I N 1.637 122.114 120.570 -0.155 0.000 2.571 103 I HA 0.424 4.458 4.170 -0.227 0.000 0.289 103 I C -0.900 175.076 176.117 -0.234 0.000 1.115 103 I CA -0.610 60.555 61.300 -0.225 0.000 1.045 103 I CB 2.546 40.386 38.000 -0.268 0.000 1.238 103 I HN 0.555 nan 8.210 nan 0.000 0.424 104 N N 5.923 124.482 118.700 -0.234 0.000 2.607 104 N HA 0.562 5.166 4.740 -0.227 0.000 0.271 104 N C -1.788 173.604 175.510 -0.196 0.000 1.142 104 N CA -0.145 52.795 53.050 -0.184 0.000 0.810 104 N CB 1.589 40.009 38.487 -0.111 0.000 1.306 104 N HN 0.331 nan 8.380 nan 0.000 0.536 105 V N 1.485 121.258 119.914 -0.236 0.000 3.078 105 V HA 0.632 4.616 4.120 -0.227 0.000 0.311 105 V C -0.310 175.696 176.094 -0.147 0.000 1.138 105 V CA -0.771 61.398 62.300 -0.218 0.000 1.007 105 V CB 2.525 34.101 31.823 -0.411 0.000 1.045 105 V HN 0.474 nan 8.190 nan 0.000 0.432 106 E N 0.262 120.409 120.200 -0.089 0.000 2.429 106 E HA 0.660 4.874 4.350 -0.227 0.000 0.276 106 E C -1.372 175.207 176.600 -0.034 0.000 0.953 106 E CA -0.670 55.694 56.400 -0.060 0.000 0.787 106 E CB 2.421 32.097 29.700 -0.040 0.000 1.307 106 E HN 0.605 nan 8.360 nan 0.000 0.458 107 S N -0.751 114.936 115.700 -0.021 0.000 2.521 107 S HA 0.559 4.893 4.470 -0.227 0.000 0.295 107 S C 0.156 174.757 174.600 0.002 0.000 1.098 107 S CA -0.282 57.917 58.200 -0.001 0.000 0.999 107 S CB 1.317 64.526 63.200 0.015 0.000 1.034 107 S HN 0.650 nan 8.310 nan 0.000 0.483 108 G N 1.663 110.465 108.800 0.003 0.000 3.126 108 G HA2 0.164 3.989 3.960 -0.227 0.000 0.224 108 G HA3 0.164 3.989 3.960 -0.227 0.000 0.224 108 G C 0.023 174.926 174.900 0.005 0.000 1.142 108 G CA -0.026 45.075 45.100 0.002 0.000 0.759 108 G HN 0.786 nan 8.290 nan 0.000 0.550 109 D N -1.125 119.281 120.400 0.010 0.000 2.804 109 D HA 0.203 4.707 4.640 -0.227 0.000 0.308 109 D C 0.140 176.452 176.300 0.020 0.000 1.371 109 D CA -0.805 53.202 54.000 0.010 0.000 0.823 109 D CB 0.086 40.888 40.800 0.005 0.000 1.126 109 D HN -0.079 nan 8.370 nan 0.000 0.467 110 D N -0.479 119.936 120.400 0.025 0.000 3.090 110 D HA -0.124 4.380 4.640 -0.227 0.000 0.215 110 D C 1.295 177.629 176.300 0.058 0.000 1.140 110 D CA 1.862 55.883 54.000 0.035 0.000 0.937 110 D CB -1.290 39.525 40.800 0.025 0.000 1.108 110 D HN 0.718 nan 8.370 nan 0.000 0.420 111 G N -0.505 108.337 108.800 0.069 0.000 2.179 111 G HA2 -0.363 3.461 3.960 -0.227 0.000 0.220 111 G HA3 -0.363 3.461 3.960 -0.227 0.000 0.220 111 G C 0.766 175.768 174.900 0.170 0.000 0.990 111 G CA 1.035 46.210 45.100 0.125 0.000 0.646 111 G HN 0.485 nan 8.290 nan 0.000 0.517 112 Q N 0.806 120.660 119.800 0.089 0.000 2.119 112 Q HA 0.166 4.370 4.340 -0.227 0.000 0.201 112 Q C 0.985 177.050 176.000 0.108 0.000 0.972 112 Q CA 2.259 58.093 55.803 0.053 0.000 0.847 112 Q CB 0.024 28.766 28.738 0.007 0.000 0.903 112 Q HN 0.543 nan 8.270 nan 0.000 0.433 113 T N 0.218 114.838 114.554 0.110 0.000 2.886 113 T HA 0.609 4.823 4.350 -0.227 0.000 0.292 113 T C -1.038 173.711 174.700 0.082 0.000 1.012 113 T CA -0.651 61.507 62.100 0.096 0.000 0.982 113 T CB 1.420 70.296 68.868 0.013 0.000 1.018 113 T HN 0.112 nan 8.240 nan 0.000 0.451 114 L N 4.244 125.511 121.223 0.074 0.000 2.362 114 L HA 0.662 4.866 4.340 -0.227 0.000 0.275 114 L C -0.312 176.627 176.870 0.116 0.000 0.998 114 L CA -0.822 54.041 54.840 0.037 0.000 0.820 114 L CB 1.420 43.445 42.059 -0.057 0.000 1.270 114 L HN 0.729 nan 8.230 nan 0.000 0.415 115 N N 2.069 120.815 118.700 0.076 0.000 2.416 115 N HA 0.828 5.432 4.740 -0.227 0.000 0.276 115 N C -0.497 175.062 175.510 0.081 0.000 1.261 115 N CA -0.051 53.085 53.050 0.142 0.000 0.790 115 N CB 2.846 41.375 38.487 0.070 0.000 1.554 115 N HN 0.667 nan 8.380 nan 0.000 0.481 116 G N -0.359 108.525 108.800 0.140 0.000 2.530 116 G HA2 0.204 4.028 3.960 -0.227 0.000 0.081 116 G HA3 0.204 4.028 3.960 -0.227 0.000 0.081 116 G C -1.596 173.374 174.900 0.117 0.000 1.062 116 G CA 0.239 45.379 45.100 0.067 0.000 1.108 116 G HN 0.869 nan 8.290 nan 0.000 0.466 117 T N 0.158 114.727 114.554 0.024 0.000 2.906 117 T HA 0.722 4.936 4.350 -0.227 0.000 0.295 117 T C -0.363 174.322 174.700 -0.025 0.000 1.075 117 T CA 0.307 62.439 62.100 0.053 0.000 1.005 117 T CB 1.313 70.198 68.868 0.027 0.000 1.136 117 T HN 1.226 nan 8.240 nan 0.000 0.498 118 M N 0.814 120.447 119.600 0.054 0.000 2.664 118 M HA 0.806 5.150 4.480 -0.227 0.000 0.279 118 M C -1.454 174.860 176.300 0.023 0.000 1.275 118 M CA -0.733 54.571 55.300 0.007 0.000 0.829 118 M CB 2.210 34.863 32.600 0.089 0.000 1.727 118 M HN 0.421 nan 8.290 nan 0.000 0.459 119 T N 0.720 115.257 114.554 -0.027 0.000 2.928 119 T HA 0.542 4.756 4.350 -0.227 0.000 0.296 119 T C -1.653 173.020 174.700 -0.045 0.000 1.000 119 T CA -0.370 61.731 62.100 0.002 0.000 0.989 119 T CB 0.837 69.713 68.868 0.014 0.000 1.005 119 T HN 0.491 nan 8.240 nan 0.000 0.442 120 Y N 1.736 122.082 120.300 0.077 0.000 2.301 120 Y HA 0.555 4.984 4.550 -0.201 0.000 0.325 120 Y C 0.981 176.894 175.900 0.022 0.000 1.203 120 Y CA -0.864 57.270 58.100 0.056 0.000 1.255 120 Y CB 0.695 39.177 38.460 0.036 0.000 1.232 120 Y HN 0.838 nan 8.280 nan 0.000 0.501 121 A N 1.781 124.732 122.820 0.218 0.000 2.567 121 A HA 0.361 4.545 4.320 -0.227 0.000 0.240 121 A C 1.380 179.009 177.584 0.075 0.000 1.053 121 A CA 0.967 53.071 52.037 0.112 0.000 0.755 121 A CB -1.146 17.911 19.000 0.095 0.000 0.978 121 A HN 1.553 nan 8.150 nan 0.000 0.507 122 G N 1.730 110.557 108.800 0.044 0.000 2.176 122 G HA2 -0.196 3.628 3.960 -0.227 0.000 0.253 122 G HA3 -0.196 3.628 3.960 -0.227 0.000 0.253 122 G C 0.029 174.933 174.900 0.007 0.000 0.979 122 G CA 0.644 45.754 45.100 0.016 0.000 0.641 122 G HN 0.886 nan 8.290 nan 0.000 0.530 123 E N -0.412 119.804 120.200 0.027 0.000 2.316 123 E HA 0.600 4.814 4.350 -0.227 0.000 0.258 123 E C 0.799 177.413 176.600 0.023 0.000 0.952 123 E CA -0.562 55.846 56.400 0.012 0.000 0.818 123 E CB 1.394 31.107 29.700 0.022 0.000 1.260 123 E HN 0.309 nan 8.360 nan 0.000 0.416 124 G N 0.788 109.598 108.800 0.018 0.000 2.535 124 G HA2 0.373 4.197 3.960 -0.227 0.000 0.303 124 G HA3 0.373 4.197 3.960 -0.227 0.000 0.303 124 G C -2.364 172.564 174.900 0.047 0.000 1.237 124 G CA -1.050 44.066 45.100 0.028 0.000 0.986 124 G HN 0.261 nan 8.290 nan 0.000 0.494 125 P HA 0.232 nan 4.420 nan 0.000 0.269 125 P C -0.247 177.106 177.300 0.089 0.000 1.209 125 P CA 0.239 63.374 63.100 0.057 0.000 0.776 125 P CB 0.992 32.715 31.700 0.038 0.000 0.876 126 I N -1.794 118.850 120.570 0.124 0.000 2.892 126 I HA 0.726 4.760 4.170 -0.227 0.000 0.306 126 I C 0.227 176.432 176.117 0.146 0.000 1.078 126 I CA -1.479 59.922 61.300 0.168 0.000 1.032 126 I CB 2.113 40.297 38.000 0.306 0.000 1.229 126 I HN 0.282 nan 8.210 nan 0.000 0.435 127 G N 2.299 111.140 108.800 0.068 0.000 2.491 127 G HA2 0.350 4.174 3.960 -0.227 0.000 0.242 127 G HA3 0.350 4.174 3.960 -0.227 0.000 0.242 127 G C -1.427 173.674 174.900 0.335 0.000 1.266 127 G CA -0.129 45.042 45.100 0.118 0.000 0.844 127 G HN 0.646 nan 8.290 nan 0.000 0.571 128 F N 1.773 121.877 119.950 0.255 0.000 2.557 128 F HA 0.597 5.059 4.527 -0.108 0.000 0.316 128 F C -0.191 175.670 175.800 0.102 0.000 1.141 128 F CA -1.169 56.924 58.000 0.155 0.000 0.922 128 F CB 1.868 40.842 39.000 -0.044 0.000 1.194 128 F HN 0.511 nan 8.300 nan 0.000 0.443 129 K N 4.755 125.007 120.400 -0.247 0.000 2.507 129 K HA 0.806 4.990 4.320 -0.227 0.000 0.251 129 K C -1.206 175.026 176.600 -0.613 0.000 0.943 129 K CA -1.049 55.034 56.287 -0.339 0.000 0.794 129 K CB 2.145 34.331 32.500 -0.523 0.000 1.188 129 K HN 0.761 nan 8.250 nan 0.000 0.428 130 G N 1.597 110.182 108.800 -0.357 0.000 2.590 130 G HA2 0.522 4.346 3.960 -0.227 0.000 0.310 130 G HA3 0.522 4.346 3.960 -0.227 0.000 0.310 130 G C -1.210 173.724 174.900 0.057 0.000 1.347 130 G CA -0.576 44.368 45.100 -0.260 0.000 0.963 130 G HN 0.457 nan 8.290 nan 0.000 0.494 131 T N 2.332 116.931 114.554 0.074 0.000 2.807 131 T HA 0.338 4.552 4.350 -0.227 0.000 0.279 131 T C -0.205 174.476 174.700 -0.031 0.000 0.993 131 T CA -0.470 61.661 62.100 0.051 0.000 0.970 131 T CB 1.783 70.616 68.868 -0.059 0.000 0.950 131 T HN 0.406 nan 8.240 nan 0.000 0.441 132 L N 4.860 125.960 121.223 -0.206 0.000 2.513 132 L HA 0.282 4.486 4.340 -0.227 0.000 0.272 132 L C 1.116 177.814 176.870 -0.287 0.000 1.187 132 L CA 0.475 54.977 54.840 -0.563 0.000 0.895 132 L CB 0.086 41.855 42.059 -0.482 0.000 1.147 132 L HN 0.893 nan 8.230 nan 0.000 0.483 133 T N 0.000 114.393 114.554 -0.268 0.000 3.816 133 T HA 0.000 4.214 4.350 -0.227 0.000 0.228 133 T CA 0.000 62.014 62.100 -0.143 0.000 1.349 133 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658