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 1y7g_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE EAFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 H N 1.632 120.673 119.070 -0.048 0.000 2.452 2 H HA 0.559 5.116 4.556 0.002 0.000 0.240 2 H C -1.436 173.864 175.328 -0.046 0.000 1.498 2 H CA -0.027 55.997 56.048 -0.041 0.000 1.142 2 H CB 0.151 29.894 29.762 -0.031 0.000 1.599 2 H HN 0.335 nan 8.280 nan 0.000 0.527 3 L N 1.791 122.855 121.223 -0.265 0.000 2.295 3 L HA 0.215 4.556 4.340 0.002 0.000 0.285 3 L C 0.577 177.266 176.870 -0.302 0.000 1.035 3 L CA -0.542 54.139 54.840 -0.265 0.000 0.806 3 L CB 1.892 43.846 42.059 -0.175 0.000 1.214 3 L HN 0.251 nan 8.230 nan 0.000 0.426 4 T N 4.349 118.734 114.554 -0.283 0.000 2.907 4 T HA 0.115 4.466 4.350 0.002 0.000 0.298 4 T C -1.604 173.013 174.700 -0.137 0.000 1.017 4 T CA -1.020 60.956 62.100 -0.206 0.000 1.118 4 T CB 1.468 70.237 68.868 -0.165 0.000 0.948 4 T HN 0.406 nan 8.240 nan 0.000 0.531 5 P HA -0.148 nan 4.420 nan 0.000 0.216 5 P C 1.123 178.380 177.300 -0.072 0.000 1.154 5 P CA 1.176 64.228 63.100 -0.079 0.000 0.865 5 P CB 0.228 31.892 31.700 -0.060 0.000 0.789 6 E N -0.464 119.695 120.200 -0.069 0.000 2.106 6 E HA -0.163 4.188 4.350 0.002 0.000 0.192 6 E C 1.964 178.524 176.600 -0.066 0.000 0.984 6 E CA 1.084 57.450 56.400 -0.057 0.000 0.806 6 E CB -0.666 29.005 29.700 -0.049 0.000 0.750 6 E HN 0.439 nan 8.360 nan 0.000 0.458 7 E N 0.602 120.748 120.200 -0.090 0.000 2.107 7 E HA -0.113 4.239 4.350 0.002 0.000 0.191 7 E C 1.876 178.402 176.600 -0.124 0.000 0.982 7 E CA 0.712 57.049 56.400 -0.106 0.000 0.809 7 E CB -0.017 29.605 29.700 -0.129 0.000 0.756 7 E HN 0.180 nan 8.360 nan 0.000 0.459 8 K N 0.817 121.144 120.400 -0.122 0.000 2.026 8 K HA -0.138 4.183 4.320 0.002 0.000 0.208 8 K C 2.539 179.083 176.600 -0.093 0.000 1.048 8 K CA 1.603 57.815 56.287 -0.124 0.000 0.929 8 K CB -0.283 32.152 32.500 -0.109 0.000 0.713 8 K HN 0.052 nan 8.250 nan 0.000 0.439 9 S N 1.010 116.671 115.700 -0.065 0.000 2.382 9 S HA -0.126 4.345 4.470 0.002 0.000 0.228 9 S C 2.243 176.836 174.600 -0.013 0.000 1.027 9 S CA 1.105 59.285 58.200 -0.034 0.000 0.991 9 S CB -0.180 63.003 63.200 -0.028 0.000 0.823 9 S HN 0.301 nan 8.310 nan 0.000 0.469 10 A N 1.243 124.049 122.820 -0.022 0.000 1.898 10 A HA 0.127 4.448 4.320 0.002 0.000 0.216 10 A C 2.431 180.055 177.584 0.067 0.000 1.181 10 A CA 1.497 53.543 52.037 0.015 0.000 0.620 10 A CB -1.118 17.881 19.000 -0.001 0.000 0.819 10 A HN 0.460 nan 8.150 nan 0.000 0.442 11 V N -0.678 119.205 119.914 -0.051 0.000 2.237 11 V HA -0.250 3.871 4.120 0.002 0.000 0.245 11 V C 2.746 178.903 176.094 0.104 0.000 1.046 11 V CA 2.593 64.785 62.300 -0.179 0.000 1.007 11 V CB -1.220 30.317 31.823 -0.478 0.000 0.638 11 V HN 0.586 nan 8.190 nan 0.000 0.445 12 T N -0.026 114.548 114.554 0.034 0.000 2.653 12 T HA -0.269 4.083 4.350 0.002 0.000 0.268 12 T C 1.921 176.723 174.700 0.170 0.000 1.035 12 T CA 2.006 64.162 62.100 0.094 0.000 1.154 12 T CB -0.419 68.456 68.868 0.012 0.000 0.862 12 T HN 0.586 nan 8.240 nan 0.000 0.441 13 A N 1.039 123.931 122.820 0.121 0.000 1.930 13 A HA 0.052 4.374 4.320 0.002 0.000 0.217 13 A C 2.239 179.883 177.584 0.101 0.000 1.175 13 A CA 0.979 53.075 52.037 0.098 0.000 0.627 13 A CB -0.571 18.463 19.000 0.057 0.000 0.815 13 A HN 0.454 nan 8.150 nan 0.000 0.443 14 L N -1.341 119.964 121.223 0.136 0.000 2.131 14 L HA -0.059 4.282 4.340 0.002 0.000 0.206 14 L C 2.122 179.030 176.870 0.063 0.000 1.087 14 L CA 1.542 56.363 54.840 -0.031 0.000 0.767 14 L CB -1.136 40.898 42.059 -0.041 0.000 0.917 14 L HN 0.749 nan 8.230 nan 0.000 0.441 15 W N 1.182 122.546 121.300 0.108 0.000 2.325 15 W HA -0.214 4.447 4.660 0.002 0.000 0.299 15 W C 1.947 178.539 176.519 0.121 0.000 1.215 15 W CA 1.519 58.961 57.345 0.161 0.000 1.244 15 W CB -0.293 29.295 29.460 0.214 0.000 1.140 15 W HN 0.359 nan 8.180 nan 0.000 0.523 16 G N 0.524 109.435 108.800 0.185 0.000 2.450 16 G HA2 -0.294 3.667 3.960 0.002 0.000 0.220 16 G HA3 -0.294 3.667 3.960 0.002 0.000 0.220 16 G C 1.471 176.387 174.900 0.026 0.000 1.130 16 G CA 0.819 45.975 45.100 0.093 0.000 0.760 16 G HN 0.259 nan 8.290 nan 0.000 0.557 17 K N -0.264 120.162 120.400 0.043 0.000 2.444 17 K HA 0.216 4.538 4.320 0.002 0.000 0.193 17 K C 0.060 176.734 176.600 0.124 0.000 1.024 17 K CA -0.316 56.047 56.287 0.127 0.000 1.077 17 K CB 0.755 33.426 32.500 0.286 0.000 0.833 17 K HN 0.145 nan 8.250 nan 0.000 0.517 18 V N 2.500 122.343 119.914 -0.117 0.000 2.546 18 V HA 0.039 4.160 4.120 0.002 0.000 0.284 18 V C 0.185 176.104 176.094 -0.292 0.000 1.050 18 V CA -0.871 61.249 62.300 -0.300 0.000 0.981 18 V CB 1.232 32.544 31.823 -0.851 0.000 0.990 18 V HN 0.219 nan 8.190 nan 0.000 0.474 19 N N 4.062 122.622 118.700 -0.235 0.000 2.500 19 N HA 0.135 4.876 4.740 0.002 0.000 0.236 19 N C 0.687 176.081 175.510 -0.193 0.000 1.022 19 N CA -0.082 52.868 53.050 -0.166 0.000 0.935 19 N CB 1.630 40.049 38.487 -0.113 0.000 1.147 19 N HN 0.393 nan 8.380 nan 0.000 0.512 20 V N 3.093 122.908 119.914 -0.164 0.000 2.490 20 V HA -0.219 3.902 4.120 0.002 0.000 0.250 20 V C 1.295 177.354 176.094 -0.059 0.000 1.061 20 V CA 1.569 63.807 62.300 -0.103 0.000 1.064 20 V CB -0.377 31.448 31.823 0.004 0.000 0.670 20 V HN 0.552 nan 8.190 nan 0.000 0.461 21 D N 0.173 120.543 120.400 -0.050 0.000 2.087 21 D HA -0.165 4.476 4.640 0.002 0.000 0.192 21 D C 2.262 178.540 176.300 -0.037 0.000 0.993 21 D CA 1.573 55.555 54.000 -0.030 0.000 0.828 21 D CB -0.211 40.576 40.800 -0.023 0.000 0.968 21 D HN 0.518 nan 8.370 nan 0.000 0.448 22 E N 0.036 120.206 120.200 -0.049 0.000 2.047 22 E HA -0.087 4.264 4.350 0.002 0.000 0.191 22 E C 2.261 178.825 176.600 -0.060 0.000 0.987 22 E CA 0.629 57.010 56.400 -0.033 0.000 0.799 22 E CB 0.072 29.765 29.700 -0.011 0.000 0.752 22 E HN 0.090 nan 8.360 nan 0.000 0.449 23 V N 0.833 120.656 119.914 -0.151 0.000 2.453 23 V HA -0.138 3.983 4.120 0.002 0.000 0.247 23 V C 2.300 178.321 176.094 -0.121 0.000 1.048 23 V CA 1.834 63.999 62.300 -0.226 0.000 1.049 23 V CB -0.760 30.840 31.823 -0.371 0.000 0.672 23 V HN 0.368 nan 8.190 nan 0.000 0.457 24 G N 0.262 109.016 108.800 -0.077 0.000 2.404 24 G HA2 -0.116 3.846 3.960 0.002 0.000 0.215 24 G HA3 -0.116 3.846 3.960 0.002 0.000 0.215 24 G C 1.647 176.526 174.900 -0.036 0.000 1.174 24 G CA 0.876 45.950 45.100 -0.044 0.000 0.780 24 G HN 0.554 nan 8.290 nan 0.000 0.537 25 G N 0.215 108.999 108.800 -0.026 0.000 2.421 25 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 25 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 25 G C 1.585 176.478 174.900 -0.012 0.000 1.171 25 G CA 1.137 46.229 45.100 -0.013 0.000 0.775 25 G HN 0.482 nan 8.290 nan 0.000 0.543 26 E N 0.241 120.435 120.200 -0.009 0.000 2.072 26 E HA -0.030 4.322 4.350 0.002 0.000 0.191 26 E C 2.920 179.513 176.600 -0.012 0.000 0.985 26 E CA 0.742 57.145 56.400 0.004 0.000 0.801 26 E CB -0.125 29.609 29.700 0.055 0.000 0.750 26 E HN 0.351 nan 8.360 nan 0.000 0.452 27 A N 1.092 123.894 122.820 -0.030 0.000 1.858 27 A HA -0.183 4.139 4.320 0.002 0.000 0.216 27 A C 2.129 179.701 177.584 -0.021 0.000 1.190 27 A CA 1.169 53.184 52.037 -0.035 0.000 0.617 27 A CB -0.665 18.296 19.000 -0.065 0.000 0.827 27 A HN 0.303 nan 8.150 nan 0.000 0.443 28 L N -0.052 121.156 121.223 -0.025 0.000 2.046 28 L HA -0.001 4.340 4.340 0.002 0.000 0.208 28 L C 2.411 179.260 176.870 -0.036 0.000 1.077 28 L CA 2.215 57.040 54.840 -0.025 0.000 0.747 28 L CB -0.836 41.203 42.059 -0.034 0.000 0.896 28 L HN 0.319 nan 8.230 nan 0.000 0.432 29 G N -1.162 107.619 108.800 -0.031 0.000 2.402 29 G HA2 -0.223 3.739 3.960 0.002 0.000 0.216 29 G HA3 -0.223 3.739 3.960 0.002 0.000 0.216 29 G C 1.757 176.635 174.900 -0.036 0.000 1.162 29 G CA 0.587 45.668 45.100 -0.032 0.000 0.777 29 G HN 0.336 nan 8.290 nan 0.000 0.539 30 R N -0.623 119.857 120.500 -0.033 0.000 2.096 30 R HA 0.019 4.360 4.340 0.002 0.000 0.235 30 R C 2.473 178.746 176.300 -0.044 0.000 1.127 30 R CA 1.000 57.071 56.100 -0.049 0.000 0.968 30 R CB -0.440 29.832 30.300 -0.047 0.000 0.861 30 R HN 0.373 nan 8.270 nan 0.000 0.440 31 L N 1.005 122.231 121.223 0.005 0.000 2.012 31 L HA -0.180 4.161 4.340 0.002 0.000 0.210 31 L C 1.912 178.789 176.870 0.011 0.000 1.073 31 L CA 1.719 56.600 54.840 0.069 0.000 0.748 31 L CB -0.290 41.814 42.059 0.075 0.000 0.891 31 L HN 0.167 nan 8.230 nan 0.000 0.431 32 L N -1.558 119.655 121.223 -0.016 0.000 2.191 32 L HA -0.170 4.171 4.340 0.002 0.000 0.212 32 L C 2.216 179.044 176.870 -0.069 0.000 1.103 32 L CA 0.751 55.576 54.840 -0.024 0.000 0.769 32 L CB -0.441 41.607 42.059 -0.018 0.000 0.908 32 L HN 0.219 nan 8.230 nan 0.000 0.438 33 V N -1.432 118.425 119.914 -0.096 0.000 2.575 33 V HA -0.103 4.018 4.120 0.002 0.000 0.242 33 V C 2.265 178.230 176.094 -0.214 0.000 1.045 33 V CA 0.725 62.952 62.300 -0.121 0.000 1.065 33 V CB 0.562 32.329 31.823 -0.094 0.000 0.717 33 V HN 0.117 nan 8.190 nan 0.000 0.467 34 V N -1.119 118.596 119.914 -0.330 0.000 2.379 34 V HA -0.130 3.991 4.120 0.002 0.000 0.245 34 V C 0.883 176.406 176.094 -0.951 0.000 1.044 34 V CA 1.420 63.342 62.300 -0.630 0.000 1.036 34 V CB -0.605 30.755 31.823 -0.772 0.000 0.664 34 V HN 0.618 nan 8.190 nan 0.000 0.453 35 Y N 0.367 120.419 120.300 -0.415 0.000 2.836 35 Y HA 0.395 4.947 4.550 0.002 0.000 0.359 35 Y C -1.579 173.825 175.900 -0.828 0.000 1.060 35 Y CA -3.031 54.480 58.100 -0.981 0.000 1.161 35 Y CB 0.052 37.797 38.460 -1.192 0.000 1.225 35 Y HN 0.152 nan 8.280 nan 0.000 0.621 36 P HA -0.240 nan 4.420 nan 0.000 0.217 36 P C 1.153 178.461 177.300 0.013 0.000 1.148 36 P CA 1.889 64.940 63.100 -0.082 0.000 0.834 36 P CB -0.077 31.649 31.700 0.044 0.000 0.783 37 W N 0.813 122.165 121.300 0.086 0.000 2.468 37 W HA -0.057 4.604 4.660 0.002 0.000 0.262 37 W C 1.556 178.098 176.519 0.039 0.000 1.241 37 W CA 1.358 58.724 57.345 0.035 0.000 1.232 37 W CB -2.420 27.055 29.460 0.025 0.000 1.124 37 W HN -0.032 nan 8.180 nan 0.000 0.597 38 T N -1.694 112.808 114.554 -0.087 0.000 3.113 38 T HA -0.096 4.255 4.350 0.002 0.000 0.263 38 T C 1.441 176.292 174.700 0.252 0.000 1.143 38 T CA 1.158 63.353 62.100 0.158 0.000 1.090 38 T CB -0.439 68.501 68.868 0.121 0.000 0.922 38 T HN 0.464 nan 8.240 nan 0.000 0.521 39 Q N 1.036 120.914 119.800 0.131 0.000 2.436 39 Q HA 0.004 4.346 4.340 0.002 0.000 0.209 39 Q C 2.458 178.452 176.000 -0.009 0.000 0.965 39 Q CA 0.645 56.542 55.803 0.156 0.000 0.910 39 Q CB -0.257 28.535 28.738 0.090 0.000 0.980 39 Q HN 0.738 nan 8.270 nan 0.000 0.491 40 R N 0.040 120.426 120.500 -0.189 0.000 2.241 40 R HA -0.116 4.225 4.340 0.002 0.000 0.224 40 R C 0.831 176.815 176.300 -0.528 0.000 1.101 40 R CA 1.261 57.129 56.100 -0.386 0.000 0.995 40 R CB -0.270 29.693 30.300 -0.562 0.000 0.870 40 R HN 0.223 nan 8.270 nan 0.000 0.463 41 F N -0.308 119.410 119.950 -0.386 0.000 2.746 41 F HA 0.269 4.797 4.527 0.002 0.000 0.297 41 F C 0.299 175.450 175.800 -1.081 0.000 1.113 41 F CA -0.178 57.371 58.000 -0.751 0.000 1.367 41 F CB 0.416 38.860 39.000 -0.926 0.000 1.111 41 F HN -0.133 nan 8.300 nan 0.000 0.590 42 F N -0.207 119.607 119.950 -0.227 0.000 2.627 42 F HA 0.320 4.848 4.527 0.002 0.000 0.329 42 F C 1.227 176.843 175.800 -0.306 0.000 1.378 42 F CA -0.534 57.087 58.000 -0.631 0.000 1.134 42 F CB 0.085 38.477 39.000 -1.014 0.000 1.229 42 F HN -0.211 nan 8.300 nan 0.000 0.537 43 E N 0.531 120.700 120.200 -0.052 0.000 2.072 43 E HA -0.142 4.209 4.350 0.002 0.000 0.191 43 E C 2.214 178.884 176.600 0.117 0.000 0.985 43 E CA 1.547 57.962 56.400 0.025 0.000 0.801 43 E CB -0.189 29.512 29.700 0.001 0.000 0.750 43 E HN 0.428 nan 8.360 nan 0.000 0.452 44 S N -0.375 115.434 115.700 0.182 0.000 2.603 44 S HA 0.016 4.487 4.470 0.002 0.000 0.229 44 S C 1.827 176.681 174.600 0.424 0.000 0.972 44 S CA 0.199 58.559 58.200 0.267 0.000 0.935 44 S CB -0.697 62.657 63.200 0.257 0.000 0.769 44 S HN 0.205 nan 8.310 nan 0.000 0.536 45 F N 2.108 122.115 119.950 0.095 0.000 2.456 45 F HA 0.302 4.830 4.527 0.002 0.000 0.298 45 F C 2.034 177.863 175.800 0.048 0.000 1.104 45 F CA 0.092 58.136 58.000 0.073 0.000 1.435 45 F CB -0.032 39.017 39.000 0.082 0.000 1.078 45 F HN 0.588 nan 8.300 nan 0.000 0.546 46 G N 0.463 109.403 108.800 0.235 0.000 2.395 46 G HA2 -0.232 3.729 3.960 0.002 0.000 0.201 46 G HA3 -0.232 3.729 3.960 0.002 0.000 0.201 46 G C -1.473 173.490 174.900 0.106 0.000 1.206 46 G CA -0.375 44.805 45.100 0.133 0.000 1.210 46 G HN 0.131 nan 8.290 nan 0.000 0.557 47 D N 1.259 121.707 120.400 0.079 0.000 2.352 47 D HA 0.542 5.183 4.640 0.002 0.000 0.245 47 D C 0.909 177.243 176.300 0.058 0.000 1.224 47 D CA -0.122 53.912 54.000 0.056 0.000 0.879 47 D CB 0.172 40.996 40.800 0.040 0.000 1.057 47 D HN 0.501 nan 8.370 nan 0.000 0.491 48 L N 2.849 124.105 121.223 0.054 0.000 3.288 48 L HA 0.231 4.573 4.340 0.002 0.000 0.293 48 L C 1.458 178.345 176.870 0.029 0.000 1.294 48 L CA -0.318 54.549 54.840 0.045 0.000 1.006 48 L CB 0.457 42.551 42.059 0.060 0.000 1.407 48 L HN 0.213 nan 8.230 nan 0.000 0.592 49 S N -0.320 115.396 115.700 0.025 0.000 2.453 49 S HA -0.016 4.455 4.470 0.002 0.000 0.231 49 S C 1.020 175.626 174.600 0.010 0.000 1.005 49 S CA 1.210 59.421 58.200 0.018 0.000 0.949 49 S CB -0.194 63.016 63.200 0.017 0.000 0.774 49 S HN 0.680 nan 8.310 nan 0.000 0.510 50 T N -2.619 111.939 114.554 0.007 0.000 2.883 50 T HA 0.436 4.788 4.350 0.002 0.000 0.301 50 T C -2.839 171.857 174.700 -0.007 0.000 1.158 50 T CA -1.867 60.232 62.100 -0.002 0.000 1.007 50 T CB 1.756 70.623 68.868 -0.001 0.000 1.186 50 T HN -0.325 nan 8.240 nan 0.000 0.499 51 P HA -0.176 nan 4.420 nan 0.000 0.214 51 P C 1.192 178.482 177.300 -0.017 0.000 1.169 51 P CA 1.583 64.668 63.100 -0.025 0.000 0.908 51 P CB -0.050 31.631 31.700 -0.032 0.000 0.791 52 D N -0.352 120.040 120.400 -0.013 0.000 2.133 52 D HA -0.180 4.461 4.640 0.002 0.000 0.195 52 D C 1.877 178.175 176.300 -0.002 0.000 0.997 52 D CA 1.709 55.704 54.000 -0.009 0.000 0.840 52 D CB -0.801 39.993 40.800 -0.009 0.000 0.947 52 D HN 0.167 nan 8.370 nan 0.000 0.452 53 A N 0.852 123.673 122.820 0.002 0.000 2.015 53 A HA -0.023 4.299 4.320 0.002 0.000 0.219 53 A C 2.531 180.126 177.584 0.018 0.000 1.163 53 A CA 0.764 52.808 52.037 0.012 0.000 0.646 53 A CB -0.332 18.678 19.000 0.016 0.000 0.806 53 A HN 0.160 nan 8.150 nan 0.000 0.448 54 V N -0.415 119.506 119.914 0.011 0.000 2.374 54 V HA -0.152 3.969 4.120 0.002 0.000 0.241 54 V C 2.524 178.623 176.094 0.008 0.000 1.034 54 V CA 1.542 63.851 62.300 0.014 0.000 1.037 54 V CB -0.581 31.243 31.823 0.000 0.000 0.682 54 V HN 0.451 nan 8.190 nan 0.000 0.463 55 M N 0.885 120.483 119.600 -0.003 0.000 2.213 55 M HA -0.055 4.426 4.480 0.002 0.000 0.263 55 M C 2.149 178.448 176.300 -0.002 0.000 1.062 55 M CA 1.971 57.267 55.300 -0.006 0.000 1.105 55 M CB -1.712 30.880 32.600 -0.013 0.000 1.385 55 M HN 0.442 nan 8.290 nan 0.000 0.417 56 G N -0.029 108.771 108.800 0.001 0.000 2.603 56 G HA2 -0.110 3.852 3.960 0.002 0.000 0.214 56 G HA3 -0.110 3.852 3.960 0.002 0.000 0.214 56 G C 0.791 175.693 174.900 0.004 0.000 1.140 56 G CA -0.203 44.898 45.100 0.001 0.000 0.800 56 G HN 0.432 nan 8.290 nan 0.000 0.533 57 N N 1.790 120.498 118.700 0.014 0.000 2.429 57 N HA 0.042 4.783 4.740 0.002 0.000 0.271 57 N C -0.987 174.525 175.510 0.004 0.000 1.272 57 N CA -1.344 51.718 53.050 0.020 0.000 0.921 57 N CB 1.810 40.329 38.487 0.054 0.000 1.128 57 N HN 0.049 nan 8.380 nan 0.000 0.481 58 P HA -0.136 nan 4.420 nan 0.000 0.218 58 P C 0.860 178.115 177.300 -0.075 0.000 1.149 58 P CA 1.207 64.285 63.100 -0.036 0.000 0.817 58 P CB 0.474 32.151 31.700 -0.039 0.000 0.785 59 K N -0.307 120.013 120.400 -0.133 0.000 2.097 59 K HA -0.035 4.286 4.320 0.002 0.000 0.205 59 K C 2.094 178.553 176.600 -0.235 0.000 1.050 59 K CA 0.806 56.882 56.287 -0.353 0.000 0.938 59 K CB -0.363 31.723 32.500 -0.690 0.000 0.718 59 K HN -0.044 nan 8.250 nan 0.000 0.442 60 V N 1.201 121.125 119.914 0.016 0.000 2.307 60 V HA -0.235 3.886 4.120 0.002 0.000 0.245 60 V C 1.920 178.056 176.094 0.070 0.000 1.045 60 V CA 1.687 64.071 62.300 0.140 0.000 1.024 60 V CB -0.238 31.647 31.823 0.103 0.000 0.651 60 V HN 0.214 nan 8.190 nan 0.000 0.449 61 K N 0.511 120.925 120.400 0.022 0.000 2.026 61 K HA -0.093 4.228 4.320 0.002 0.000 0.208 61 K C 2.173 178.782 176.600 0.014 0.000 1.048 61 K CA 1.640 57.933 56.287 0.009 0.000 0.929 61 K CB -0.633 31.865 32.500 -0.004 0.000 0.713 61 K HN 0.469 nan 8.250 nan 0.000 0.439 62 A N -0.187 122.638 122.820 0.007 0.000 1.968 62 A HA -0.165 4.156 4.320 0.002 0.000 0.217 62 A C 1.959 179.587 177.584 0.072 0.000 1.169 62 A CA 1.645 53.691 52.037 0.015 0.000 0.638 62 A CB -0.638 18.350 19.000 -0.021 0.000 0.812 62 A HN 0.401 nan 8.150 nan 0.000 0.446 63 H N -0.234 118.842 119.070 0.010 0.000 2.395 63 H HA 0.045 4.602 4.556 0.002 0.000 0.299 63 H C 2.131 177.511 175.328 0.086 0.000 1.070 63 H CA 1.480 57.587 56.048 0.100 0.000 1.356 63 H CB -0.488 29.427 29.762 0.254 0.000 1.401 63 H HN 0.323 nan 8.280 nan 0.000 0.524 64 G N 0.544 109.353 108.800 0.015 0.000 2.418 64 G HA2 -0.273 3.688 3.960 0.002 0.000 0.217 64 G HA3 -0.273 3.688 3.960 0.002 0.000 0.217 64 G C 1.737 176.614 174.900 -0.039 0.000 1.158 64 G CA 0.636 45.712 45.100 -0.041 0.000 0.771 64 G HN 0.351 nan 8.290 nan 0.000 0.545 65 K N 0.511 120.905 120.400 -0.011 0.000 2.148 65 K HA -0.042 4.280 4.320 0.002 0.000 0.204 65 K C 2.394 179.008 176.600 0.024 0.000 1.050 65 K CA 1.286 57.580 56.287 0.010 0.000 0.942 65 K CB -0.134 32.376 32.500 0.016 0.000 0.724 65 K HN 0.320 nan 8.250 nan 0.000 0.446 66 K N 0.236 120.636 120.400 -0.001 0.000 2.062 66 K HA -0.054 4.268 4.320 0.002 0.000 0.205 66 K C 1.961 178.566 176.600 0.008 0.000 1.051 66 K CA 0.746 57.042 56.287 0.015 0.000 0.941 66 K CB 0.148 32.666 32.500 0.030 0.000 0.719 66 K HN -0.095 nan 8.250 nan 0.000 0.440 67 V N 1.520 121.380 119.914 -0.089 0.000 2.270 67 V HA -0.240 3.881 4.120 0.002 0.000 0.245 67 V C 2.272 178.418 176.094 0.086 0.000 1.043 67 V CA 1.372 63.650 62.300 -0.036 0.000 1.014 67 V CB -0.305 31.431 31.823 -0.145 0.000 0.645 67 V HN 0.399 nan 8.190 nan 0.000 0.447 68 L N 0.248 121.523 121.223 0.087 0.000 2.201 68 L HA -0.070 4.271 4.340 0.002 0.000 0.212 68 L C 2.475 179.538 176.870 0.322 0.000 1.105 68 L CA 1.930 56.889 54.840 0.198 0.000 0.775 68 L CB -1.562 40.572 42.059 0.124 0.000 0.913 68 L HN 0.487 nan 8.230 nan 0.000 0.440 69 G N -0.280 108.647 108.800 0.213 0.000 2.453 69 G HA2 -0.278 3.683 3.960 0.002 0.000 0.215 69 G HA3 -0.278 3.683 3.960 0.002 0.000 0.215 69 G C 1.743 176.781 174.900 0.231 0.000 1.201 69 G CA 0.920 46.144 45.100 0.206 0.000 0.784 69 G HN 0.467 nan 8.290 nan 0.000 0.545 70 A N 0.217 123.164 122.820 0.211 0.000 1.940 70 A HA -0.006 4.316 4.320 0.002 0.000 0.219 70 A C 2.203 179.983 177.584 0.327 0.000 1.176 70 A CA 1.758 53.936 52.037 0.235 0.000 0.631 70 A CB -0.572 18.576 19.000 0.247 0.000 0.814 70 A HN 0.479 nan 8.150 nan 0.000 0.446 71 F N 0.472 120.523 119.950 0.170 0.000 2.075 71 F HA -0.141 4.387 4.527 0.002 0.000 0.297 71 F C 2.662 178.516 175.800 0.091 0.000 1.113 71 F CA 1.883 59.958 58.000 0.126 0.000 1.218 71 F CB -0.456 38.572 39.000 0.048 0.000 0.984 71 F HN 0.207 nan 8.300 nan 0.000 0.472 72 S N 0.219 116.162 115.700 0.405 0.000 2.374 72 S HA -0.248 4.223 4.470 0.002 0.000 0.227 72 S C 1.632 176.295 174.600 0.104 0.000 1.037 72 S CA 1.956 60.358 58.200 0.336 0.000 1.024 72 S CB -0.592 62.967 63.200 0.598 0.000 0.861 72 S HN 0.518 nan 8.310 nan 0.000 0.456 73 D N 0.278 120.742 120.400 0.107 0.000 2.219 73 D HA 0.014 4.655 4.640 0.002 0.000 0.205 73 D C 1.987 178.286 176.300 -0.001 0.000 0.970 73 D CA 1.052 55.087 54.000 0.058 0.000 0.851 73 D CB -0.885 39.934 40.800 0.032 0.000 0.943 73 D HN 0.515 nan 8.370 nan 0.000 0.488 74 G N 0.451 109.196 108.800 -0.091 0.000 2.471 74 G HA2 -0.130 3.832 3.960 0.002 0.000 0.219 74 G HA3 -0.130 3.832 3.960 0.002 0.000 0.219 74 G C 1.519 176.325 174.900 -0.158 0.000 1.125 74 G CA 0.000 45.000 45.100 -0.167 0.000 0.775 74 G HN 0.268 nan 8.290 nan 0.000 0.548 75 L N 0.359 121.426 121.223 -0.259 0.000 2.552 75 L HA 0.161 4.503 4.340 0.002 0.000 0.227 75 L C 2.748 179.512 176.870 -0.177 0.000 1.146 75 L CA 0.469 55.120 54.840 -0.316 0.000 0.858 75 L CB 0.051 41.809 42.059 -0.503 0.000 0.969 75 L HN 0.305 nan 8.230 nan 0.000 0.451 76 A N -1.540 121.228 122.820 -0.086 0.000 2.267 76 A HA 0.045 4.366 4.320 0.002 0.000 0.213 76 A C 0.509 177.822 177.584 -0.451 0.000 1.192 76 A CA 0.195 52.117 52.037 -0.193 0.000 0.851 76 A CB -0.264 18.644 19.000 -0.153 0.000 0.881 76 A HN 0.471 nan 8.150 nan 0.000 0.494 77 H N -1.543 117.425 119.070 -0.171 0.000 2.676 77 H HA 0.300 4.857 4.556 0.002 0.000 0.238 77 H C 0.568 175.802 175.328 -0.158 0.000 1.276 77 H CA -0.601 55.348 56.048 -0.165 0.000 0.983 77 H CB 0.065 29.705 29.762 -0.203 0.000 2.000 77 H HN 0.171 nan 8.280 nan 0.000 0.584 78 L N 0.526 121.702 121.223 -0.080 0.000 2.447 78 L HA -0.091 4.251 4.340 0.002 0.000 0.225 78 L C 0.825 177.650 176.870 -0.076 0.000 1.148 78 L CA 1.583 56.362 54.840 -0.101 0.000 0.808 78 L CB 0.069 42.041 42.059 -0.145 0.000 0.928 78 L HN 0.389 nan 8.230 nan 0.000 0.448 79 D N -1.521 118.841 120.400 -0.063 0.000 2.363 79 D HA 0.101 4.742 4.640 0.002 0.000 0.214 79 D C 0.112 176.389 176.300 -0.038 0.000 1.093 79 D CA 0.215 54.185 54.000 -0.051 0.000 0.837 79 D CB 0.220 40.986 40.800 -0.058 0.000 0.948 79 D HN 0.209 nan 8.370 nan 0.000 0.507 80 N N 0.501 119.182 118.700 -0.031 0.000 2.926 80 N HA 0.049 4.790 4.740 0.002 0.000 0.201 80 N C 0.476 175.957 175.510 -0.049 0.000 1.419 80 N CA 0.006 53.035 53.050 -0.035 0.000 0.838 80 N CB -0.139 38.332 38.487 -0.026 0.000 1.534 80 N HN -0.162 nan 8.380 nan 0.000 0.569 81 L N -0.010 121.196 121.223 -0.027 0.000 2.156 81 L HA 0.076 4.417 4.340 0.002 0.000 0.208 81 L C 2.063 178.968 176.870 0.059 0.000 1.095 81 L CA 0.634 55.494 54.840 0.033 0.000 0.770 81 L CB -0.153 41.977 42.059 0.119 0.000 0.914 81 L HN 0.193 nan 8.230 nan 0.000 0.439 82 K N 0.935 121.328 120.400 -0.011 0.000 2.020 82 K HA -0.134 4.187 4.320 0.002 0.000 0.212 82 K C 2.067 178.663 176.600 -0.006 0.000 1.050 82 K CA 1.714 57.974 56.287 -0.045 0.000 0.929 82 K CB -0.936 31.441 32.500 -0.205 0.000 0.714 82 K HN 0.288 nan 8.250 nan 0.000 0.443 83 G N -1.233 107.535 108.800 -0.054 0.000 2.421 83 G HA2 -0.180 3.781 3.960 0.002 0.000 0.217 83 G HA3 -0.180 3.781 3.960 0.002 0.000 0.217 83 G C 1.395 176.201 174.900 -0.157 0.000 1.143 83 G CA 1.274 46.335 45.100 -0.066 0.000 0.784 83 G HN 0.332 nan 8.290 nan 0.000 0.541 84 T N 0.646 115.031 114.554 -0.282 0.000 2.821 84 T HA -0.008 4.344 4.350 0.002 0.000 0.267 84 T C 1.544 175.840 174.700 -0.672 0.000 1.046 84 T CA 0.673 62.409 62.100 -0.607 0.000 1.139 84 T CB -0.249 68.085 68.868 -0.890 0.000 0.871 84 T HN 0.313 nan 8.240 nan 0.000 0.454 85 F N 0.585 120.479 119.950 -0.094 0.000 2.641 85 F HA 0.515 5.044 4.527 0.002 0.000 0.302 85 F C 2.081 177.877 175.800 -0.007 0.000 1.098 85 F CA -0.572 57.388 58.000 -0.066 0.000 1.318 85 F CB -0.240 38.700 39.000 -0.100 0.000 1.035 85 F HN 0.077 nan 8.300 nan 0.000 0.551 86 A N 0.416 123.307 122.820 0.118 0.000 1.859 86 A HA -0.224 4.097 4.320 0.002 0.000 0.217 86 A C 2.293 179.939 177.584 0.104 0.000 1.198 86 A CA 2.679 54.791 52.037 0.125 0.000 0.629 86 A CB -1.191 17.857 19.000 0.079 0.000 0.830 86 A HN 0.307 nan 8.150 nan 0.000 0.446 87 T N -0.243 114.352 114.554 0.068 0.000 2.788 87 T HA -0.088 4.263 4.350 0.002 0.000 0.268 87 T C 1.762 176.523 174.700 0.101 0.000 1.044 87 T CA 1.393 63.529 62.100 0.060 0.000 1.139 87 T CB -0.274 68.612 68.868 0.029 0.000 0.867 87 T HN 0.197 nan 8.240 nan 0.000 0.454 88 L N 1.050 122.366 121.223 0.154 0.000 2.093 88 L HA 0.075 4.416 4.340 0.002 0.000 0.208 88 L C 2.673 179.714 176.870 0.284 0.000 1.085 88 L CA 1.324 56.313 54.840 0.248 0.000 0.755 88 L CB -0.985 41.254 42.059 0.300 0.000 0.904 88 L HN 0.193 nan 8.230 nan 0.000 0.435 89 S N -0.836 114.985 115.700 0.203 0.000 2.368 89 S HA -0.179 4.292 4.470 0.002 0.000 0.224 89 S C 1.819 176.488 174.600 0.116 0.000 1.029 89 S CA 1.378 59.703 58.200 0.210 0.000 0.988 89 S CB -0.135 63.203 63.200 0.230 0.000 0.838 89 S HN 0.589 nan 8.310 nan 0.000 0.462 90 E N 0.552 120.793 120.200 0.068 0.000 2.072 90 E HA -0.140 4.211 4.350 0.002 0.000 0.191 90 E C 2.126 178.700 176.600 -0.042 0.000 0.985 90 E CA 1.144 57.541 56.400 -0.006 0.000 0.801 90 E CB -0.366 29.339 29.700 0.008 0.000 0.750 90 E HN 0.419 nan 8.360 nan 0.000 0.452 91 L N 1.027 122.257 121.223 0.011 0.000 1.989 91 L HA -0.209 4.133 4.340 0.002 0.000 0.211 91 L C 2.100 178.900 176.870 -0.118 0.000 1.071 91 L CA 2.056 56.870 54.840 -0.042 0.000 0.749 91 L CB -0.503 41.551 42.059 -0.008 0.000 0.890 91 L HN 0.070 nan 8.230 nan 0.000 0.431 92 H N -2.209 116.846 119.070 -0.024 0.000 2.421 92 H HA -0.175 4.382 4.556 0.002 0.000 0.298 92 H C 2.336 177.583 175.328 -0.135 0.000 1.087 92 H CA 1.866 57.947 56.048 0.055 0.000 1.330 92 H CB -0.357 29.616 29.762 0.352 0.000 1.388 92 H HN 0.567 nan 8.280 nan 0.000 0.526 93 C N 0.238 119.306 119.300 -0.386 0.000 2.675 93 C HA -0.081 4.381 4.460 0.002 0.000 0.285 93 C C 2.262 176.974 174.990 -0.464 0.000 1.282 93 C CA 0.945 59.482 59.018 -0.801 0.000 1.708 93 C CB -0.450 26.582 27.740 -1.180 0.000 2.134 93 C HN 0.560 nan 8.230 nan 0.000 0.494 94 D N 0.152 120.356 120.400 -0.326 0.000 2.183 94 D HA -0.048 4.593 4.640 0.002 0.000 0.203 94 D C 2.042 178.146 176.300 -0.328 0.000 0.969 94 D CA 1.257 55.125 54.000 -0.219 0.000 0.842 94 D CB -0.151 40.622 40.800 -0.045 0.000 0.957 94 D HN 0.475 nan 8.370 nan 0.000 0.484 95 K N -0.505 119.684 120.400 -0.351 0.000 2.273 95 K HA 0.273 4.594 4.320 0.002 0.000 0.206 95 K C 2.065 178.441 176.600 -0.373 0.000 1.072 95 K CA 0.090 56.206 56.287 -0.284 0.000 0.953 95 K CB 0.136 32.548 32.500 -0.147 0.000 1.043 95 K HN -0.032 nan 8.250 nan 0.000 0.477 96 L N 0.149 121.167 121.223 -0.342 0.000 2.270 96 L HA 0.048 4.390 4.340 0.002 0.000 0.210 96 L C -0.159 176.650 176.870 -0.103 0.000 1.104 96 L CA 0.377 55.093 54.840 -0.206 0.000 0.804 96 L CB -0.553 41.376 42.059 -0.218 0.000 0.937 96 L HN 0.431 nan 8.230 nan 0.000 0.450 97 H N -0.733 118.362 119.070 0.041 0.000 2.770 97 H HA -0.100 4.457 4.556 0.002 0.000 0.309 97 H C -0.276 175.159 175.328 0.179 0.000 1.206 97 H CA 0.198 56.309 56.048 0.105 0.000 1.147 97 H CB -2.117 27.707 29.762 0.102 0.000 1.422 97 H HN 0.094 nan 8.280 nan 0.000 0.420 98 V N 1.278 121.254 119.914 0.103 0.000 2.461 98 V HA 0.056 4.177 4.120 0.002 0.000 0.275 98 V C 1.041 177.070 176.094 -0.108 0.000 1.047 98 V CA -0.472 61.660 62.300 -0.281 0.000 0.955 98 V CB 1.786 33.385 31.823 -0.373 0.000 0.988 98 V HN 0.279 nan 8.190 nan 0.000 0.471 99 D N 6.848 127.181 120.400 -0.112 0.000 2.383 99 D HA 0.165 4.806 4.640 0.002 0.000 0.252 99 D C -1.532 174.457 176.300 -0.519 0.000 1.166 99 D CA -1.904 52.011 54.000 -0.141 0.000 0.879 99 D CB 1.792 42.625 40.800 0.055 0.000 1.164 99 D HN 0.219 nan 8.370 nan 0.000 0.462 100 P HA -0.159 nan 4.420 nan 0.000 0.220 100 P C 0.893 177.892 177.300 -0.502 0.000 1.144 100 P CA 0.855 63.492 63.100 -0.771 0.000 0.800 100 P CB 0.270 31.652 31.700 -0.529 0.000 0.772 101 E N 0.360 120.373 120.200 -0.311 0.000 2.204 101 E HA -0.156 4.195 4.350 0.002 0.000 0.195 101 E C 1.904 178.405 176.600 -0.165 0.000 0.990 101 E CA 1.370 57.675 56.400 -0.159 0.000 0.821 101 E CB -1.086 28.572 29.700 -0.070 0.000 0.750 101 E HN 0.121 nan 8.360 nan 0.000 0.477 102 A N -0.359 122.298 122.820 -0.272 0.000 2.019 102 A HA -0.107 4.214 4.320 0.002 0.000 0.219 102 A C 1.744 179.240 177.584 -0.147 0.000 1.164 102 A CA 1.172 53.078 52.037 -0.218 0.000 0.644 102 A CB -0.763 18.079 19.000 -0.265 0.000 0.805 102 A HN 0.314 nan 8.150 nan 0.000 0.449 103 F N -0.068 119.821 119.950 -0.101 0.000 2.186 103 F HA -0.038 4.491 4.527 0.002 0.000 0.299 103 F C 2.419 178.167 175.800 -0.086 0.000 1.090 103 F CA 1.115 59.047 58.000 -0.114 0.000 1.307 103 F CB -0.781 38.124 39.000 -0.160 0.000 1.019 103 F HN 0.130 nan 8.300 nan 0.000 0.489 104 R N 0.128 120.669 120.500 0.069 0.000 2.066 104 R HA -0.066 4.276 4.340 0.002 0.000 0.232 104 R C 2.270 178.551 176.300 -0.033 0.000 1.131 104 R CA 1.102 57.211 56.100 0.016 0.000 0.955 104 R CB -0.670 29.624 30.300 -0.011 0.000 0.851 104 R HN 0.256 nan 8.270 nan 0.000 0.432 105 L N 0.400 121.557 121.223 -0.110 0.000 2.012 105 L HA -0.204 4.137 4.340 0.002 0.000 0.210 105 L C 2.391 179.207 176.870 -0.089 0.000 1.073 105 L CA 0.861 55.559 54.840 -0.235 0.000 0.748 105 L CB -0.543 41.235 42.059 -0.469 0.000 0.891 105 L HN 0.206 nan 8.230 nan 0.000 0.431 106 L N 0.448 121.657 121.223 -0.023 0.000 2.012 106 L HA -0.111 4.230 4.340 0.002 0.000 0.210 106 L C 2.390 179.266 176.870 0.010 0.000 1.073 106 L CA 2.190 57.041 54.840 0.018 0.000 0.748 106 L CB -1.143 40.949 42.059 0.055 0.000 0.891 106 L HN 0.158 nan 8.230 nan 0.000 0.431 107 G N -0.553 108.262 108.800 0.024 0.000 2.476 107 G HA2 -0.364 3.597 3.960 0.002 0.000 0.218 107 G HA3 -0.364 3.597 3.960 0.002 0.000 0.218 107 G C 1.452 176.384 174.900 0.054 0.000 1.164 107 G CA 1.062 46.187 45.100 0.042 0.000 0.768 107 G HN 0.491 nan 8.290 nan 0.000 0.560 108 N N 0.176 118.907 118.700 0.053 0.000 2.270 108 N HA -0.060 4.681 4.740 0.002 0.000 0.181 108 N C 2.343 177.899 175.510 0.076 0.000 1.016 108 N CA 0.914 54.010 53.050 0.077 0.000 0.870 108 N CB -0.384 38.148 38.487 0.075 0.000 0.979 108 N HN 0.215 nan 8.380 nan 0.000 0.431 109 V N 1.542 121.498 119.914 0.069 0.000 2.295 109 V HA -0.189 3.932 4.120 0.002 0.000 0.246 109 V C 2.401 178.500 176.094 0.008 0.000 1.049 109 V CA 1.043 63.380 62.300 0.061 0.000 1.024 109 V CB -0.569 31.303 31.823 0.081 0.000 0.648 109 V HN 0.185 nan 8.190 nan 0.000 0.447 110 L N 0.218 121.430 121.223 -0.019 0.000 2.013 110 L HA -0.182 4.159 4.340 0.002 0.000 0.212 110 L C 2.395 179.225 176.870 -0.066 0.000 1.073 110 L CA 2.022 56.822 54.840 -0.067 0.000 0.753 110 L CB -0.711 41.273 42.059 -0.125 0.000 0.890 110 L HN 0.163 nan 8.230 nan 0.000 0.432 111 V N -1.358 118.559 119.914 0.004 0.000 2.332 111 V HA -0.369 3.752 4.120 0.002 0.000 0.248 111 V C 2.658 178.700 176.094 -0.087 0.000 1.055 111 V CA 1.866 64.176 62.300 0.017 0.000 1.038 111 V CB -0.920 31.022 31.823 0.199 0.000 0.651 111 V HN 0.640 nan 8.190 nan 0.000 0.450 112 C N -0.761 118.532 119.300 -0.011 0.000 2.429 112 C HA -0.098 4.364 4.460 0.002 0.000 0.277 112 C C 2.760 177.735 174.990 -0.025 0.000 1.262 112 C CA 0.855 59.871 59.018 -0.004 0.000 1.733 112 C CB -0.780 26.970 27.740 0.017 0.000 2.010 112 C HN 0.447 nan 8.230 nan 0.000 0.483 113 V N 0.891 120.782 119.914 -0.037 0.000 2.295 113 V HA -0.215 3.906 4.120 0.002 0.000 0.246 113 V C 2.344 178.430 176.094 -0.013 0.000 1.049 113 V CA 1.837 64.154 62.300 0.030 0.000 1.024 113 V CB -0.625 31.180 31.823 -0.031 0.000 0.648 113 V HN 0.544 nan 8.190 nan 0.000 0.447 114 L N 0.078 121.146 121.223 -0.259 0.000 2.042 114 L HA -0.201 4.140 4.340 0.002 0.000 0.210 114 L C 2.737 179.300 176.870 -0.512 0.000 1.076 114 L CA 1.731 56.310 54.840 -0.435 0.000 0.749 114 L CB -0.834 40.767 42.059 -0.764 0.000 0.893 114 L HN 0.375 nan 8.230 nan 0.000 0.432 115 A N -0.781 121.626 122.820 -0.687 0.000 1.902 115 A HA -0.296 4.026 4.320 0.002 0.000 0.217 115 A C 2.125 179.732 177.584 0.038 0.000 1.181 115 A CA 1.915 53.806 52.037 -0.244 0.000 0.623 115 A CB -0.806 18.204 19.000 0.018 0.000 0.818 115 A HN 0.504 nan 8.150 nan 0.000 0.443 116 H N -0.571 118.467 119.070 -0.052 0.000 2.319 116 H HA -0.162 4.395 4.556 0.002 0.000 0.299 116 H C 1.995 177.268 175.328 -0.092 0.000 1.092 116 H CA 2.329 58.356 56.048 -0.035 0.000 1.302 116 H CB -0.420 29.338 29.762 -0.006 0.000 1.373 116 H HN 0.679 nan 8.280 nan 0.000 0.497 117 H N -1.677 117.210 119.070 -0.306 0.000 2.307 117 H HA -0.081 4.476 4.556 0.002 0.000 0.303 117 H C 1.665 176.691 175.328 -0.502 0.000 1.073 117 H CA 1.472 57.223 56.048 -0.495 0.000 1.338 117 H CB -0.163 29.241 29.762 -0.597 0.000 1.389 117 H HN 0.375 nan 8.280 nan 0.000 0.503 118 F N 0.517 120.460 119.950 -0.012 0.000 2.776 118 F HA 0.122 4.650 4.527 0.002 0.000 0.300 118 F C 1.986 177.815 175.800 0.049 0.000 1.116 118 F CA 0.316 58.328 58.000 0.020 0.000 1.375 118 F CB 0.087 39.124 39.000 0.061 0.000 1.109 118 F HN 0.249 nan 8.300 nan 0.000 0.585 119 G N 2.171 111.067 108.800 0.160 0.000 2.698 119 G HA2 -0.494 3.467 3.960 0.002 0.000 0.337 119 G HA3 -0.494 3.467 3.960 0.002 0.000 0.337 119 G C 1.616 176.632 174.900 0.194 0.000 1.286 119 G CA 1.109 46.289 45.100 0.133 0.000 1.000 119 G HN 0.363 nan 8.290 nan 0.000 0.547 120 K N 0.754 121.236 120.400 0.137 0.000 2.077 120 K HA -0.253 4.068 4.320 0.002 0.000 0.213 120 K C 2.110 178.796 176.600 0.143 0.000 1.051 120 K CA 2.508 58.866 56.287 0.119 0.000 0.929 120 K CB -0.631 31.919 32.500 0.083 0.000 0.715 120 K HN 0.652 nan 8.250 nan 0.000 0.451 121 E N 0.011 120.323 120.200 0.186 0.000 2.171 121 E HA -0.136 4.215 4.350 0.002 0.000 0.197 121 E C 0.155 176.861 176.600 0.176 0.000 0.997 121 E CA 0.722 57.228 56.400 0.177 0.000 0.810 121 E CB -0.121 29.722 29.700 0.239 0.000 0.738 121 E HN 0.322 nan 8.360 nan 0.000 0.467 122 F N 1.986 121.983 119.950 0.078 0.000 2.626 122 F HA 0.096 4.624 4.527 0.002 0.000 0.353 122 F C 0.219 176.052 175.800 0.055 0.000 1.230 122 F CA -0.379 57.651 58.000 0.050 0.000 1.298 122 F CB -0.353 38.700 39.000 0.088 0.000 1.670 122 F HN -0.205 nan 8.300 nan 0.000 0.633 123 T N 1.716 116.173 114.554 -0.160 0.000 2.828 123 T HA 0.251 4.602 4.350 0.002 0.000 0.290 123 T C -1.607 172.953 174.700 -0.234 0.000 1.019 123 T CA -1.587 60.433 62.100 -0.132 0.000 1.031 123 T CB 1.348 70.175 68.868 -0.068 0.000 1.001 123 T HN 0.158 nan 8.240 nan 0.000 0.531 124 P HA -0.069 nan 4.420 nan 0.000 0.216 124 P C -1.462 175.769 177.300 -0.114 0.000 1.157 124 P CA 1.526 64.568 63.100 -0.098 0.000 0.880 124 P CB -1.150 30.527 31.700 -0.039 0.000 0.791 125 P HA -0.082 nan 4.420 nan 0.000 0.217 125 P C 1.547 178.786 177.300 -0.101 0.000 1.150 125 P CA 1.028 64.082 63.100 -0.076 0.000 0.832 125 P CB -0.437 31.230 31.700 -0.054 0.000 0.787 126 V N 0.166 119.979 119.914 -0.168 0.000 2.453 126 V HA -0.233 3.889 4.120 0.002 0.000 0.247 126 V C 2.772 178.721 176.094 -0.242 0.000 1.048 126 V CA 1.824 64.020 62.300 -0.172 0.000 1.049 126 V CB -1.280 30.420 31.823 -0.204 0.000 0.672 126 V HN 0.188 nan 8.190 nan 0.000 0.457 127 Q N 0.509 119.987 119.800 -0.536 0.000 2.050 127 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 127 Q C 2.266 178.258 176.000 -0.013 0.000 0.980 127 Q CA 2.076 57.645 55.803 -0.391 0.000 0.840 127 Q CB -0.331 28.197 28.738 -0.351 0.000 0.898 127 Q HN 0.573 nan 8.270 nan 0.000 0.424 128 A N 1.154 123.950 122.820 -0.040 0.000 1.892 128 A HA -0.226 4.096 4.320 0.002 0.000 0.218 128 A C 2.348 179.943 177.584 0.018 0.000 1.188 128 A CA 2.203 54.241 52.037 0.003 0.000 0.631 128 A CB -1.208 17.781 19.000 -0.017 0.000 0.822 128 A HN 0.624 nan 8.150 nan 0.000 0.447 129 A N -2.092 120.726 122.820 -0.003 0.000 1.930 129 A HA -0.044 4.277 4.320 0.002 0.000 0.217 129 A C 2.092 179.634 177.584 -0.070 0.000 1.175 129 A CA 1.507 53.511 52.037 -0.055 0.000 0.627 129 A CB -0.720 18.225 19.000 -0.092 0.000 0.815 129 A HN 0.593 nan 8.150 nan 0.000 0.443 130 Y N 0.218 120.544 120.300 0.044 0.000 2.293 130 Y HA -0.165 4.387 4.550 0.002 0.000 0.291 130 Y C 2.785 178.759 175.900 0.123 0.000 1.137 130 Y CA 1.637 59.816 58.100 0.131 0.000 1.202 130 Y CB 0.032 38.663 38.460 0.285 0.000 0.990 130 Y HN 0.333 nan 8.280 nan 0.000 0.537 131 Q N 0.375 120.305 119.800 0.217 0.000 2.167 131 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 131 Q C 1.906 177.960 176.000 0.090 0.000 0.970 131 Q CA 1.232 57.126 55.803 0.152 0.000 0.855 131 Q CB -0.200 28.608 28.738 0.116 0.000 0.911 131 Q HN 0.530 nan 8.270 nan 0.000 0.438 132 K N 0.112 120.540 120.400 0.047 0.000 2.103 132 K HA -0.042 4.279 4.320 0.002 0.000 0.204 132 K C 2.204 178.799 176.600 -0.008 0.000 1.052 132 K CA 0.962 57.256 56.287 0.012 0.000 0.945 132 K CB 0.061 32.551 32.500 -0.017 0.000 0.722 132 K HN 0.005 nan 8.250 nan 0.000 0.443 133 V N 1.673 121.570 119.914 -0.028 0.000 2.323 133 V HA -0.213 3.909 4.120 0.002 0.000 0.244 133 V C 2.503 178.618 176.094 0.036 0.000 1.041 133 V CA 1.758 64.023 62.300 -0.059 0.000 1.025 133 V CB -0.617 31.106 31.823 -0.165 0.000 0.656 133 V HN 0.192 nan 8.190 nan 0.000 0.451 134 V N -0.118 119.882 119.914 0.143 0.000 2.295 134 V HA -0.194 3.927 4.120 0.002 0.000 0.246 134 V C 2.536 178.680 176.094 0.083 0.000 1.049 134 V CA 2.059 64.465 62.300 0.177 0.000 1.024 134 V CB -1.576 30.363 31.823 0.192 0.000 0.648 134 V HN 0.387 nan 8.190 nan 0.000 0.447 135 A N 1.474 124.332 122.820 0.063 0.000 1.883 135 A HA -0.008 4.314 4.320 0.002 0.000 0.217 135 A C 2.467 180.058 177.584 0.010 0.000 1.186 135 A CA 2.374 54.433 52.037 0.037 0.000 0.624 135 A CB -1.681 17.341 19.000 0.037 0.000 0.822 135 A HN 0.774 nan 8.150 nan 0.000 0.444 136 G N -0.589 108.209 108.800 -0.002 0.000 2.446 136 G HA2 -0.163 3.798 3.960 0.002 0.000 0.217 136 G HA3 -0.163 3.798 3.960 0.002 0.000 0.217 136 G C 1.531 176.400 174.900 -0.051 0.000 1.168 136 G CA 1.375 46.461 45.100 -0.024 0.000 0.771 136 G HN 0.346 nan 8.290 nan 0.000 0.551 137 V N 1.563 121.429 119.914 -0.080 0.000 2.343 137 V HA -0.138 3.983 4.120 0.002 0.000 0.247 137 V C 3.340 179.270 176.094 -0.273 0.000 1.051 137 V CA 2.049 64.221 62.300 -0.213 0.000 1.036 137 V CB -0.910 30.776 31.823 -0.230 0.000 0.654 137 V HN 0.493 nan 8.190 nan 0.000 0.451 138 A N 0.050 122.790 122.820 -0.133 0.000 1.908 138 A HA -0.248 4.074 4.320 0.002 0.000 0.218 138 A C 2.141 179.699 177.584 -0.042 0.000 1.181 138 A CA 2.043 54.036 52.037 -0.073 0.000 0.627 138 A CB -0.679 18.353 19.000 0.053 0.000 0.818 138 A HN 0.604 nan 8.150 nan 0.000 0.445 139 N N 0.167 118.853 118.700 -0.023 0.000 2.120 139 N HA -0.134 4.608 4.740 0.002 0.000 0.188 139 N C 2.044 177.576 175.510 0.037 0.000 1.024 139 N CA 1.429 54.490 53.050 0.017 0.000 0.852 139 N CB -0.368 38.127 38.487 0.015 0.000 1.003 139 N HN 0.463 nan 8.380 nan 0.000 0.424 140 A N 1.639 124.451 122.820 -0.014 0.000 1.865 140 A HA -0.106 4.215 4.320 0.002 0.000 0.217 140 A C 2.361 179.975 177.584 0.051 0.000 1.191 140 A CA 1.063 53.125 52.037 0.042 0.000 0.623 140 A CB -0.894 18.167 19.000 0.101 0.000 0.826 140 A HN 0.235 nan 8.150 nan 0.000 0.444 141 L N -1.158 119.951 121.223 -0.190 0.000 2.201 141 L HA -0.129 4.212 4.340 0.002 0.000 0.212 141 L C 2.726 179.637 176.870 0.068 0.000 1.105 141 L CA 0.868 55.536 54.840 -0.287 0.000 0.775 141 L CB -0.196 41.248 42.059 -1.025 0.000 0.913 141 L HN 0.464 nan 8.230 nan 0.000 0.440 142 A N -2.146 120.750 122.820 0.126 0.000 2.195 142 A HA -0.136 4.186 4.320 0.002 0.000 0.210 142 A C 2.059 179.807 177.584 0.273 0.000 1.165 142 A CA 0.173 52.297 52.037 0.145 0.000 0.806 142 A CB -0.685 18.317 19.000 0.003 0.000 0.847 142 A HN 0.471 nan 8.150 nan 0.000 0.482 143 H N 0.871 120.044 119.070 0.173 0.000 2.353 143 H HA -0.109 4.448 4.556 0.002 0.000 0.298 143 H C 0.658 176.106 175.328 0.200 0.000 1.103 143 H CA 1.708 57.846 56.048 0.150 0.000 1.293 143 H CB 0.183 30.006 29.762 0.102 0.000 1.372 143 H HN 0.240 nan 8.280 nan 0.000 0.501 144 K N 0.547 120.983 120.400 0.059 0.000 2.458 144 K HA 0.005 4.326 4.320 0.002 0.000 0.194 144 K C -0.272 176.428 176.600 0.167 0.000 1.024 144 K CA -0.140 56.145 56.287 -0.004 0.000 1.108 144 K CB -0.340 32.178 32.500 0.029 0.000 0.846 144 K HN 0.347 nan 8.250 nan 0.000 0.518 145 Y N 1.654 122.002 120.300 0.080 0.000 2.497 145 Y HA -0.045 4.506 4.550 0.002 0.000 0.334 145 Y C 1.171 177.142 175.900 0.118 0.000 1.199 145 Y CA 0.117 58.272 58.100 0.091 0.000 1.425 145 Y CB 0.447 38.940 38.460 0.054 0.000 1.291 145 Y HN 0.286 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.131 119.070 0.101 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.084 56.048 0.059 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496