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 3a9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVGLSDSEE KLVRDAWAPI HGDLQGTANT VFYNYLKKYP SNQDKFETLK DATA SEQUENCE GHPLDEVKDT ANFKLIAGRI FTIFDNCVKN VGNDKGFQKV IADMSGPHVA DATA SEQUENCE RPITHGSYND LRGVIYDSMH LDSTHGAAWN KMMDNFFYVF YEcLDGRcSQ DATA SEQUENCE FS 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 0.000 177.092 177.584 -0.819 0.000 1.274 1 A CA 0.000 51.466 52.037 -0.952 0.000 0.836 1 A CB 0.000 18.783 19.000 -0.361 0.000 0.831 2 F N 1.454 120.970 119.950 -0.723 0.000 2.391 2 F HA 0.602 5.130 4.527 0.002 0.000 0.359 2 F C -0.428 175.270 175.800 -0.170 0.000 1.122 2 F CA -0.178 57.680 58.000 -0.238 0.000 1.120 2 F CB 1.296 40.303 39.000 0.012 0.000 1.142 2 F HN 0.341 nan 8.300 nan 0.000 0.483 3 V N 6.582 126.235 119.914 -0.435 0.000 2.350 3 V HA 0.457 4.579 4.120 0.003 0.000 0.285 3 V C 0.651 176.500 176.094 -0.408 0.000 1.014 3 V CA -0.848 61.286 62.300 -0.277 0.000 0.831 3 V CB 0.966 32.662 31.823 -0.212 0.000 1.000 3 V HN 0.958 nan 8.190 nan 0.000 0.433 4 G N 4.154 112.844 108.800 -0.184 0.000 2.630 4 G HA2 0.385 4.347 3.960 0.003 0.000 0.236 4 G HA3 0.385 4.347 3.960 0.003 0.000 0.236 4 G C -0.709 174.081 174.900 -0.183 0.000 1.248 4 G CA -0.136 44.873 45.100 -0.152 0.000 0.844 4 G HN 0.469 nan 8.290 nan 0.000 0.588 5 L N 0.663 121.776 121.223 -0.184 0.000 2.331 5 L HA 0.406 4.747 4.340 0.003 0.000 0.275 5 L C 1.069 177.884 176.870 -0.093 0.000 1.022 5 L CA -0.337 54.412 54.840 -0.153 0.000 0.812 5 L CB 1.794 43.743 42.059 -0.183 0.000 1.257 5 L HN 0.708 nan 8.230 nan 0.000 0.435 6 S N -0.273 115.384 115.700 -0.073 0.000 2.596 6 S HA 0.034 4.505 4.470 0.003 0.000 0.260 6 S C 0.928 175.502 174.600 -0.043 0.000 1.336 6 S CA -0.003 58.167 58.200 -0.049 0.000 0.993 6 S CB 0.414 63.589 63.200 -0.041 0.000 0.923 6 S HN 0.797 nan 8.310 nan 0.000 0.567 7 D N 0.729 121.111 120.400 -0.030 0.000 2.219 7 D HA -0.184 4.458 4.640 0.003 0.000 0.205 7 D C 1.856 178.145 176.300 -0.019 0.000 0.970 7 D CA 1.493 55.480 54.000 -0.021 0.000 0.851 7 D CB -0.508 40.285 40.800 -0.012 0.000 0.943 7 D HN 0.633 nan 8.370 nan 0.000 0.488 8 S N 0.887 116.572 115.700 -0.024 0.000 2.355 8 S HA -0.191 4.281 4.470 0.003 0.000 0.222 8 S C 2.011 176.590 174.600 -0.036 0.000 1.031 8 S CA 0.852 59.035 58.200 -0.027 0.000 0.993 8 S CB -0.466 62.715 63.200 -0.032 0.000 0.859 8 S HN 0.296 nan 8.310 nan 0.000 0.453 9 E N 1.369 121.544 120.200 -0.041 0.000 2.072 9 E HA -0.124 4.228 4.350 0.003 0.000 0.191 9 E C 2.275 178.859 176.600 -0.027 0.000 0.985 9 E CA 1.300 57.674 56.400 -0.043 0.000 0.801 9 E CB -0.175 29.489 29.700 -0.059 0.000 0.750 9 E HN 0.693 nan 8.360 nan 0.000 0.452 10 E N 0.716 120.895 120.200 -0.035 0.000 2.070 10 E HA -0.247 4.104 4.350 0.003 0.000 0.197 10 E C 2.022 178.634 176.600 0.020 0.000 1.004 10 E CA 1.093 57.481 56.400 -0.021 0.000 0.805 10 E CB -0.014 29.669 29.700 -0.029 0.000 0.744 10 E HN -0.082 nan 8.360 nan 0.000 0.451 11 K N 1.184 121.595 120.400 0.018 0.000 2.057 11 K HA -0.086 4.236 4.320 0.003 0.000 0.207 11 K C 1.924 178.567 176.600 0.071 0.000 1.049 11 K CA 1.026 57.337 56.287 0.040 0.000 0.931 11 K CB -0.370 32.143 32.500 0.023 0.000 0.714 11 K HN 0.088 nan 8.250 nan 0.000 0.440 12 L N -0.408 120.836 121.223 0.034 0.000 2.083 12 L HA -0.166 4.176 4.340 0.003 0.000 0.209 12 L C 2.211 179.216 176.870 0.225 0.000 1.083 12 L CA 0.763 55.622 54.840 0.033 0.000 0.752 12 L CB -0.415 41.555 42.059 -0.149 0.000 0.899 12 L HN -0.047 nan 8.230 nan 0.000 0.433 13 V N -0.156 119.877 119.914 0.200 0.000 2.261 13 V HA -0.315 3.807 4.120 0.003 0.000 0.246 13 V C 2.701 179.001 176.094 0.344 0.000 1.047 13 V CA 1.959 64.455 62.300 0.326 0.000 1.015 13 V CB -0.611 31.325 31.823 0.189 0.000 0.642 13 V HN 0.457 nan 8.190 nan 0.000 0.446 14 R N -0.027 120.607 120.500 0.223 0.000 2.096 14 R HA -0.220 4.121 4.340 0.003 0.000 0.240 14 R C 2.056 178.491 176.300 0.225 0.000 1.139 14 R CA 2.287 58.515 56.100 0.213 0.000 0.952 14 R CB -0.444 29.928 30.300 0.121 0.000 0.854 14 R HN 0.529 nan 8.270 nan 0.000 0.436 15 D N 0.180 120.702 120.400 0.204 0.000 2.117 15 D HA -0.137 4.505 4.640 0.003 0.000 0.197 15 D C 1.749 178.127 176.300 0.130 0.000 0.987 15 D CA 1.486 55.590 54.000 0.174 0.000 0.829 15 D CB -0.327 40.611 40.800 0.229 0.000 0.961 15 D HN 0.400 nan 8.370 nan 0.000 0.460 16 A N 0.490 123.433 122.820 0.205 0.000 1.908 16 A HA -0.187 4.134 4.320 0.003 0.000 0.218 16 A C 2.083 179.662 177.584 -0.008 0.000 1.181 16 A CA 1.149 53.215 52.037 0.047 0.000 0.627 16 A CB -1.131 17.941 19.000 0.120 0.000 0.818 16 A HN 0.482 nan 8.150 nan 0.000 0.445 17 W N 0.195 121.447 121.300 -0.080 0.000 2.905 17 W HA 0.153 4.814 4.660 0.002 0.000 0.251 17 W C 2.054 178.588 176.519 0.024 0.000 1.305 17 W CA 0.593 57.900 57.345 -0.063 0.000 1.465 17 W CB 0.069 29.608 29.460 0.132 0.000 1.122 17 W HN 0.462 nan 8.180 nan 0.000 0.659 18 A N 1.855 124.719 122.820 0.073 0.000 1.908 18 A HA -0.195 4.126 4.320 0.003 0.000 0.218 18 A C -0.352 177.198 177.584 -0.057 0.000 1.181 18 A CA 1.703 53.765 52.037 0.042 0.000 0.627 18 A CB -2.007 17.028 19.000 0.059 0.000 0.818 18 A HN 0.183 nan 8.150 nan 0.000 0.445 19 P HA -0.136 nan 4.420 nan 0.000 0.215 19 P C 1.345 178.507 177.300 -0.230 0.000 1.153 19 P CA 0.981 63.993 63.100 -0.148 0.000 0.853 19 P CB -0.136 31.477 31.700 -0.145 0.000 0.788 20 I N -1.691 118.631 120.570 -0.413 0.000 2.252 20 I HA -0.260 3.912 4.170 0.003 0.000 0.245 20 I C 2.520 178.325 176.117 -0.519 0.000 1.102 20 I CA 1.404 62.352 61.300 -0.585 0.000 1.385 20 I CB -0.793 36.568 38.000 -1.065 0.000 1.064 20 I HN 0.017 nan 8.210 nan 0.000 0.414 21 H N 1.143 119.827 119.070 -0.643 0.000 2.390 21 H HA -0.146 4.412 4.556 0.003 0.000 0.298 21 H C 2.104 177.377 175.328 -0.092 0.000 1.106 21 H CA 1.844 57.754 56.048 -0.230 0.000 1.297 21 H CB -0.352 29.401 29.762 -0.015 0.000 1.375 21 H HN 0.273 nan 8.280 nan 0.000 0.509 22 G N -1.450 107.263 108.800 -0.145 0.000 2.712 22 G HA2 -0.089 3.873 3.960 0.003 0.000 0.212 22 G HA3 -0.089 3.873 3.960 0.003 0.000 0.212 22 G C 0.105 174.918 174.900 -0.146 0.000 1.142 22 G CA 0.689 45.702 45.100 -0.144 0.000 0.789 22 G HN 0.446 nan 8.290 nan 0.000 0.535 23 D N -0.377 119.927 120.400 -0.160 0.000 2.879 23 D HA 0.229 4.870 4.640 0.003 0.000 0.351 23 D C 1.604 177.821 176.300 -0.139 0.000 1.239 23 D CA -0.420 53.499 54.000 -0.135 0.000 0.771 23 D CB -0.047 40.680 40.800 -0.122 0.000 1.176 23 D HN 0.043 nan 8.370 nan 0.000 0.496 24 L N 0.189 121.344 121.223 -0.113 0.000 2.005 24 L HA -0.141 4.201 4.340 0.003 0.000 0.207 24 L C 2.241 179.063 176.870 -0.080 0.000 1.072 24 L CA 1.123 55.944 54.840 -0.032 0.000 0.744 24 L CB -0.063 42.031 42.059 0.059 0.000 0.895 24 L HN 0.246 nan 8.230 nan 0.000 0.433 25 Q N 0.096 119.850 119.800 -0.076 0.000 2.084 25 Q HA -0.131 4.211 4.340 0.003 0.000 0.202 25 Q C 2.031 177.949 176.000 -0.136 0.000 0.978 25 Q CA 1.992 57.740 55.803 -0.091 0.000 0.844 25 Q CB -0.615 28.093 28.738 -0.050 0.000 0.898 25 Q HN 0.412 nan 8.270 nan 0.000 0.426 26 G N -0.662 108.065 108.800 -0.121 0.000 2.446 26 G HA2 -0.315 3.646 3.960 0.003 0.000 0.217 26 G HA3 -0.315 3.646 3.960 0.003 0.000 0.217 26 G C 1.511 176.316 174.900 -0.160 0.000 1.168 26 G CA 1.831 46.863 45.100 -0.114 0.000 0.771 26 G HN 0.583 nan 8.290 nan 0.000 0.551 27 T N -0.179 114.242 114.554 -0.222 0.000 2.746 27 T HA 0.098 4.449 4.350 0.003 0.000 0.267 27 T C 2.596 176.943 174.700 -0.589 0.000 1.039 27 T CA 1.962 63.891 62.100 -0.286 0.000 1.142 27 T CB -0.556 68.185 68.868 -0.211 0.000 0.866 27 T HN 0.394 nan 8.240 nan 0.000 0.444 28 A N 2.938 125.196 122.820 -0.937 0.000 1.883 28 A HA -0.180 4.142 4.320 0.003 0.000 0.217 28 A C 2.411 179.749 177.584 -0.410 0.000 1.186 28 A CA 1.916 53.205 52.037 -1.246 0.000 0.624 28 A CB -0.985 17.554 19.000 -0.767 0.000 0.822 28 A HN 0.535 nan 8.150 nan 0.000 0.444 29 N N -0.241 118.356 118.700 -0.171 0.000 2.104 29 N HA -0.113 4.628 4.740 0.003 0.000 0.190 29 N C 1.755 177.401 175.510 0.226 0.000 1.024 29 N CA 2.024 55.145 53.050 0.118 0.000 0.853 29 N CB -0.951 37.608 38.487 0.119 0.000 1.008 29 N HN 0.526 nan 8.380 nan 0.000 0.424 30 T N 0.830 115.431 114.554 0.078 0.000 2.737 30 T HA -0.014 4.338 4.350 0.003 0.000 0.265 30 T C 2.179 177.009 174.700 0.216 0.000 1.038 30 T CA 0.776 62.955 62.100 0.131 0.000 1.144 30 T CB -0.336 68.558 68.868 0.044 0.000 0.866 30 T HN -0.040 nan 8.240 nan 0.000 0.434 31 V N 1.023 121.016 119.914 0.133 0.000 2.295 31 V HA -0.111 4.011 4.120 0.003 0.000 0.246 31 V C 2.049 178.368 176.094 0.374 0.000 1.049 31 V CA 1.527 63.977 62.300 0.250 0.000 1.024 31 V CB -0.679 31.340 31.823 0.327 0.000 0.648 31 V HN 0.377 nan 8.190 nan 0.000 0.447 32 F N -0.053 119.998 119.950 0.168 0.000 2.134 32 F HA -0.219 4.309 4.527 0.003 0.000 0.299 32 F C 2.312 178.316 175.800 0.339 0.000 1.097 32 F CA 1.720 59.827 58.000 0.178 0.000 1.264 32 F CB -0.700 38.223 39.000 -0.129 0.000 1.001 32 F HN 0.266 nan 8.300 nan 0.000 0.479 33 Y N 1.385 121.907 120.300 0.370 0.000 2.081 33 Y HA -0.332 4.220 4.550 0.002 0.000 0.280 33 Y C 2.356 178.335 175.900 0.133 0.000 1.163 33 Y CA 2.392 60.675 58.100 0.305 0.000 1.135 33 Y CB -0.887 37.718 38.460 0.243 0.000 0.970 33 Y HN 0.035 nan 8.280 nan 0.000 0.498 34 N N -0.790 118.026 118.700 0.195 0.000 2.166 34 N HA -0.221 4.521 4.740 0.003 0.000 0.186 34 N C 1.683 177.245 175.510 0.086 0.000 1.019 34 N CA 1.559 54.668 53.050 0.099 0.000 0.856 34 N CB -0.936 37.676 38.487 0.208 0.000 0.993 34 N HN 0.561 nan 8.380 nan 0.000 0.426 35 Y N 1.548 121.882 120.300 0.057 0.000 2.133 35 Y HA -0.016 4.536 4.550 0.003 0.000 0.287 35 Y C 2.087 178.010 175.900 0.039 0.000 1.134 35 Y CA 1.314 59.504 58.100 0.151 0.000 1.133 35 Y CB -0.574 37.991 38.460 0.175 0.000 0.987 35 Y HN -0.044 nan 8.280 nan 0.000 0.502 36 L N 0.290 121.329 121.223 -0.308 0.000 2.131 36 L HA -0.203 4.139 4.340 0.003 0.000 0.210 36 L C 2.481 179.142 176.870 -0.348 0.000 1.092 36 L CA 1.802 56.393 54.840 -0.414 0.000 0.759 36 L CB -0.530 41.293 42.059 -0.392 0.000 0.903 36 L HN 0.199 nan 8.230 nan 0.000 0.435 37 K N 0.807 120.956 120.400 -0.418 0.000 2.025 37 K HA -0.208 4.113 4.320 0.003 0.000 0.207 37 K C 2.228 178.646 176.600 -0.303 0.000 1.049 37 K CA 1.354 57.404 56.287 -0.396 0.000 0.933 37 K CB 0.064 32.249 32.500 -0.524 0.000 0.714 37 K HN 0.023 nan 8.250 nan 0.000 0.438 38 K N -0.938 119.263 120.400 -0.330 0.000 2.167 38 K HA -0.073 4.248 4.320 0.003 0.000 0.203 38 K C -0.198 175.956 176.600 -0.744 0.000 1.052 38 K CA 0.910 56.880 56.287 -0.530 0.000 0.956 38 K CB 0.247 32.384 32.500 -0.606 0.000 0.735 38 K HN 0.127 nan 8.250 nan 0.000 0.451 39 Y N 0.488 120.654 120.300 -0.223 0.000 2.562 39 Y HA 0.264 4.816 4.550 0.002 0.000 0.363 39 Y C -2.051 173.675 175.900 -0.290 0.000 0.991 39 Y CA -2.398 55.553 58.100 -0.249 0.000 1.121 39 Y CB 1.259 39.519 38.460 -0.333 0.000 1.159 39 Y HN 0.113 nan 8.280 nan 0.000 0.651 40 P HA -0.176 nan 4.420 nan 0.000 0.222 40 P C 1.557 178.830 177.300 -0.046 0.000 1.147 40 P CA 1.547 64.584 63.100 -0.104 0.000 0.790 40 P CB 0.323 31.969 31.700 -0.091 0.000 0.780 41 S N 0.599 116.288 115.700 -0.018 0.000 2.402 41 S HA -0.235 4.236 4.470 0.003 0.000 0.233 41 S C 1.747 176.359 174.600 0.020 0.000 1.030 41 S CA 1.716 59.920 58.200 0.007 0.000 1.003 41 S CB -1.810 61.401 63.200 0.018 0.000 0.813 41 S HN 0.211 nan 8.310 nan 0.000 0.477 42 N N 1.450 120.151 118.700 0.002 0.000 2.364 42 N HA -0.082 4.660 4.740 0.003 0.000 0.183 42 N C 1.873 177.520 175.510 0.229 0.000 1.022 42 N CA 1.028 54.124 53.050 0.078 0.000 0.883 42 N CB -0.304 38.187 38.487 0.008 0.000 0.965 42 N HN 0.635 nan 8.380 nan 0.000 0.438 43 Q N 0.936 120.833 119.800 0.162 0.000 2.096 43 Q HA -0.195 4.146 4.340 0.003 0.000 0.204 43 Q C 0.674 176.867 176.000 0.322 0.000 0.982 43 Q CA 1.433 57.398 55.803 0.270 0.000 0.850 43 Q CB 0.106 28.921 28.738 0.128 0.000 0.901 43 Q HN 0.324 nan 8.270 nan 0.000 0.422 44 D N 0.158 120.663 120.400 0.175 0.000 2.309 44 D HA -0.136 4.505 4.640 0.003 0.000 0.212 44 D C 1.376 177.733 176.300 0.095 0.000 0.968 44 D CA 0.748 54.826 54.000 0.130 0.000 0.882 44 D CB 0.018 40.860 40.800 0.069 0.000 0.918 44 D HN 0.202 nan 8.370 nan 0.000 0.503 45 K N 0.034 120.461 120.400 0.044 0.000 2.362 45 K HA -0.045 4.277 4.320 0.003 0.000 0.200 45 K C 0.224 176.631 176.600 -0.322 0.000 1.046 45 K CA 0.244 56.427 56.287 -0.174 0.000 0.952 45 K CB -0.164 32.154 32.500 -0.305 0.000 0.753 45 K HN 0.217 nan 8.250 nan 0.000 0.466 46 F N 1.118 121.163 119.950 0.158 0.000 2.308 46 F HA 0.143 4.671 4.527 0.002 0.000 0.370 46 F C 1.478 177.366 175.800 0.148 0.000 1.100 46 F CA -0.845 57.258 58.000 0.170 0.000 1.108 46 F CB 1.347 40.488 39.000 0.236 0.000 1.293 46 F HN -0.147 nan 8.300 nan 0.000 0.478 47 E N 1.270 121.602 120.200 0.220 0.000 2.130 47 E HA -0.230 4.122 4.350 0.003 0.000 0.196 47 E C 2.223 178.951 176.600 0.213 0.000 0.998 47 E CA 2.298 58.801 56.400 0.172 0.000 0.806 47 E CB -0.105 29.665 29.700 0.116 0.000 0.738 47 E HN 0.640 nan 8.360 nan 0.000 0.459 48 T N -2.120 112.578 114.554 0.241 0.000 2.962 48 T HA -0.072 4.280 4.350 0.003 0.000 0.270 48 T C 1.725 176.577 174.700 0.253 0.000 1.088 48 T CA 1.171 63.403 62.100 0.220 0.000 1.127 48 T CB -0.153 68.824 68.868 0.181 0.000 0.883 48 T HN 0.200 nan 8.240 nan 0.000 0.493 49 L N -0.820 120.596 121.223 0.322 0.000 2.638 49 L HA 0.382 4.724 4.340 0.003 0.000 0.232 49 L C 1.170 178.280 176.870 0.401 0.000 1.099 49 L CA -0.409 54.638 54.840 0.344 0.000 0.883 49 L CB -0.116 42.150 42.059 0.344 0.000 1.136 49 L HN 0.094 nan 8.230 nan 0.000 0.492 50 K N 1.189 121.778 120.400 0.315 0.000 2.484 50 K HA 0.188 4.509 4.320 0.003 0.000 0.280 50 K C 1.120 177.782 176.600 0.103 0.000 1.013 50 K CA 1.070 57.476 56.287 0.198 0.000 1.029 50 K CB 0.357 32.944 32.500 0.145 0.000 0.902 50 K HN 0.217 nan 8.250 nan 0.000 0.481 51 G N 2.813 111.627 108.800 0.022 0.000 2.176 51 G HA2 -0.237 3.725 3.960 0.003 0.000 0.253 51 G HA3 -0.237 3.725 3.960 0.003 0.000 0.253 51 G C -0.583 174.170 174.900 -0.246 0.000 0.979 51 G CA 0.284 45.309 45.100 -0.126 0.000 0.641 51 G HN 0.785 nan 8.290 nan 0.000 0.530 52 H N 0.900 120.004 119.070 0.056 0.000 2.472 52 H HA 0.549 5.107 4.556 0.003 0.000 0.338 52 H C -2.312 173.038 175.328 0.036 0.000 1.133 52 H CA -1.823 54.252 56.048 0.045 0.000 1.216 52 H CB 1.180 30.974 29.762 0.054 0.000 1.497 52 H HN 0.080 nan 8.280 nan 0.000 0.500 53 P HA -0.103 nan 4.420 nan 0.000 0.265 53 P C 0.751 178.098 177.300 0.078 0.000 1.193 53 P CA -0.135 63.013 63.100 0.079 0.000 0.765 53 P CB 0.740 32.474 31.700 0.056 0.000 0.823 54 L N 3.292 124.544 121.223 0.048 0.000 2.042 54 L HA -0.191 4.150 4.340 0.003 0.000 0.210 54 L C 1.400 178.289 176.870 0.031 0.000 1.076 54 L CA 2.081 56.942 54.840 0.034 0.000 0.749 54 L CB -0.917 41.124 42.059 -0.029 0.000 0.893 54 L HN 0.260 nan 8.230 nan 0.000 0.432 55 D N -0.328 120.107 120.400 0.059 0.000 2.263 55 D HA -0.156 4.486 4.640 0.003 0.000 0.208 55 D C 2.014 178.289 176.300 -0.040 0.000 0.971 55 D CA 1.104 55.124 54.000 0.033 0.000 0.867 55 D CB 0.065 40.888 40.800 0.040 0.000 0.929 55 D HN 0.604 nan 8.370 nan 0.000 0.492 56 E N -0.069 120.120 120.200 -0.018 0.000 2.230 56 E HA -0.033 4.318 4.350 0.003 0.000 0.192 56 E C 1.879 178.429 176.600 -0.082 0.000 0.987 56 E CA 0.204 56.587 56.400 -0.029 0.000 0.841 56 E CB 0.439 30.157 29.700 0.029 0.000 0.783 56 E HN 0.062 nan 8.360 nan 0.000 0.481 57 V N 2.152 122.006 119.914 -0.099 0.000 3.354 57 V HA -0.102 4.019 4.120 0.003 0.000 0.258 57 V C 2.242 178.128 176.094 -0.346 0.000 1.159 57 V CA 0.974 63.190 62.300 -0.140 0.000 1.125 57 V CB -0.143 31.662 31.823 -0.030 0.000 0.774 57 V HN 0.183 nan 8.190 nan 0.000 0.464 58 K N -0.428 119.629 120.400 -0.572 0.000 2.209 58 K HA -0.189 4.133 4.320 0.003 0.000 0.204 58 K C 1.075 177.281 176.600 -0.658 0.000 1.048 58 K CA 2.024 57.606 56.287 -1.174 0.000 0.940 58 K CB -0.288 31.780 32.500 -0.720 0.000 0.729 58 K HN 0.410 nan 8.250 nan 0.000 0.451 59 D N 1.841 122.053 120.400 -0.315 0.000 2.339 59 D HA -0.031 4.611 4.640 0.003 0.000 0.217 59 D C 0.275 176.539 176.300 -0.060 0.000 1.050 59 D CA 0.587 54.496 54.000 -0.152 0.000 0.856 59 D CB 0.309 41.036 40.800 -0.122 0.000 0.922 59 D HN 0.450 nan 8.370 nan 0.000 0.518 60 T N -1.988 112.543 114.554 -0.038 0.000 2.918 60 T HA 0.385 4.736 4.350 0.003 0.000 0.302 60 T C 1.542 176.297 174.700 0.093 0.000 1.045 60 T CA -0.271 61.845 62.100 0.028 0.000 1.114 60 T CB 2.063 70.945 68.868 0.022 0.000 0.965 60 T HN -0.051 nan 8.240 nan 0.000 0.540 61 A N 2.304 125.160 122.820 0.060 0.000 1.940 61 A HA -0.172 4.150 4.320 0.003 0.000 0.219 61 A C 2.400 180.033 177.584 0.081 0.000 1.176 61 A CA 1.857 53.930 52.037 0.062 0.000 0.631 61 A CB -1.146 17.876 19.000 0.036 0.000 0.814 61 A HN 1.013 nan 8.150 nan 0.000 0.446 62 N N -1.294 117.459 118.700 0.089 0.000 2.084 62 N HA -0.190 4.552 4.740 0.003 0.000 0.190 62 N C 1.788 177.369 175.510 0.119 0.000 1.030 62 N CA 1.703 54.807 53.050 0.090 0.000 0.849 62 N CB -0.296 38.244 38.487 0.089 0.000 1.012 62 N HN 0.459 nan 8.380 nan 0.000 0.423 63 F N 1.986 121.951 119.950 0.025 0.000 2.091 63 F HA -0.179 4.349 4.527 0.003 0.000 0.299 63 F C 2.296 178.108 175.800 0.021 0.000 1.103 63 F CA 1.631 59.670 58.000 0.066 0.000 1.228 63 F CB -0.052 39.010 39.000 0.104 0.000 0.984 63 F HN -0.012 nan 8.300 nan 0.000 0.477 64 K N -0.205 120.336 120.400 0.235 0.000 2.097 64 K HA -0.150 4.171 4.320 0.003 0.000 0.205 64 K C 1.880 178.445 176.600 -0.058 0.000 1.050 64 K CA 1.267 57.608 56.287 0.090 0.000 0.938 64 K CB -0.507 32.070 32.500 0.128 0.000 0.718 64 K HN 0.257 nan 8.250 nan 0.000 0.442 65 L N 1.920 123.121 121.223 -0.037 0.000 1.989 65 L HA -0.188 4.154 4.340 0.003 0.000 0.211 65 L C 1.910 178.697 176.870 -0.140 0.000 1.071 65 L CA 1.647 56.452 54.840 -0.058 0.000 0.749 65 L CB -0.387 41.663 42.059 -0.015 0.000 0.890 65 L HN 0.138 nan 8.230 nan 0.000 0.431 66 I N -0.516 119.914 120.570 -0.234 0.000 2.127 66 I HA -0.344 3.828 4.170 0.003 0.000 0.241 66 I C 2.609 178.338 176.117 -0.648 0.000 1.075 66 I CA 1.444 62.497 61.300 -0.412 0.000 1.334 66 I CB -0.824 36.846 38.000 -0.551 0.000 1.040 66 I HN 0.371 nan 8.210 nan 0.000 0.405 67 A N 0.990 123.294 122.820 -0.860 0.000 1.908 67 A HA -0.147 4.175 4.320 0.003 0.000 0.218 67 A C 2.443 179.874 177.584 -0.256 0.000 1.181 67 A CA 2.027 53.617 52.037 -0.745 0.000 0.627 67 A CB -1.518 17.176 19.000 -0.511 0.000 0.818 67 A HN 0.494 nan 8.150 nan 0.000 0.445 68 G N -0.846 107.849 108.800 -0.174 0.000 2.422 68 G HA2 -0.210 3.751 3.960 0.003 0.000 0.218 68 G HA3 -0.210 3.751 3.960 0.003 0.000 0.218 68 G C 1.749 176.673 174.900 0.040 0.000 1.146 68 G CA 0.795 45.876 45.100 -0.032 0.000 0.769 68 G HN 0.545 nan 8.290 nan 0.000 0.547 69 R N -0.216 120.268 120.500 -0.026 0.000 2.115 69 R HA 0.097 4.439 4.340 0.003 0.000 0.230 69 R C 2.549 178.864 176.300 0.025 0.000 1.111 69 R CA 0.693 56.796 56.100 0.004 0.000 0.976 69 R CB -0.347 29.942 30.300 -0.018 0.000 0.870 69 R HN 0.401 nan 8.270 nan 0.000 0.445 70 I N 0.058 120.655 120.570 0.045 0.000 2.127 70 I HA -0.303 3.869 4.170 0.003 0.000 0.241 70 I C 1.889 178.111 176.117 0.176 0.000 1.075 70 I CA 1.553 62.903 61.300 0.084 0.000 1.334 70 I CB -0.316 37.808 38.000 0.207 0.000 1.040 70 I HN 0.021 nan 8.210 nan 0.000 0.405 71 F N 0.977 121.015 119.950 0.146 0.000 2.234 71 F HA -0.157 4.372 4.527 0.002 0.000 0.299 71 F C 2.713 178.687 175.800 0.290 0.000 1.087 71 F CA 1.363 59.562 58.000 0.332 0.000 1.340 71 F CB -1.136 38.028 39.000 0.274 0.000 1.031 71 F HN -0.005 nan 8.300 nan 0.000 0.500 72 T N 0.765 115.484 114.554 0.275 0.000 2.720 72 T HA -0.175 4.177 4.350 0.003 0.000 0.268 72 T C 2.164 176.895 174.700 0.052 0.000 1.037 72 T CA 1.267 63.465 62.100 0.163 0.000 1.144 72 T CB -0.259 68.666 68.868 0.096 0.000 0.864 72 T HN 0.008 nan 8.240 nan 0.000 0.444 73 I N 0.643 121.163 120.570 -0.082 0.000 2.127 73 I HA -0.108 4.063 4.170 0.003 0.000 0.241 73 I C 2.141 178.057 176.117 -0.335 0.000 1.075 73 I CA 1.559 62.700 61.300 -0.266 0.000 1.334 73 I CB -1.335 36.406 38.000 -0.432 0.000 1.040 73 I HN 0.198 nan 8.210 nan 0.000 0.405 74 F N 1.281 121.072 119.950 -0.265 0.000 2.171 74 F HA -0.222 4.306 4.527 0.002 0.000 0.300 74 F C 2.408 177.902 175.800 -0.510 0.000 1.090 74 F CA 1.682 59.363 58.000 -0.531 0.000 1.293 74 F CB -0.962 37.577 39.000 -0.769 0.000 1.013 74 F HN 0.158 nan 8.300 nan 0.000 0.486 75 D N 0.007 120.448 120.400 0.068 0.000 2.116 75 D HA -0.198 4.444 4.640 0.003 0.000 0.193 75 D C 1.917 178.264 176.300 0.079 0.000 0.998 75 D CA 1.543 55.703 54.000 0.267 0.000 0.836 75 D CB -0.170 40.957 40.800 0.545 0.000 0.951 75 D HN 0.037 nan 8.370 nan 0.000 0.449 76 N N -0.614 118.097 118.700 0.018 0.000 2.188 76 N HA -0.099 4.642 4.740 0.003 0.000 0.184 76 N C 1.882 177.353 175.510 -0.065 0.000 1.018 76 N CA 0.632 53.672 53.050 -0.017 0.000 0.858 76 N CB -0.646 37.815 38.487 -0.044 0.000 0.989 76 N HN 0.336 nan 8.380 nan 0.000 0.426 77 C N 0.001 119.210 119.300 -0.152 0.000 2.446 77 C HA 0.021 4.483 4.460 0.003 0.000 0.277 77 C C 2.832 177.870 174.990 0.080 0.000 1.275 77 C CA 0.194 59.128 59.018 -0.140 0.000 1.727 77 C CB -0.872 26.674 27.740 -0.323 0.000 2.010 77 C HN 0.202 nan 8.230 nan 0.000 0.486 78 V N 1.046 120.910 119.914 -0.084 0.000 2.343 78 V HA -0.241 3.881 4.120 0.003 0.000 0.247 78 V C 2.450 178.557 176.094 0.022 0.000 1.051 78 V CA 1.853 64.109 62.300 -0.074 0.000 1.036 78 V CB -0.591 31.061 31.823 -0.285 0.000 0.654 78 V HN 0.567 nan 8.190 nan 0.000 0.451 79 K N 0.132 120.548 120.400 0.026 0.000 2.152 79 K HA -0.131 4.190 4.320 0.003 0.000 0.206 79 K C 1.470 178.104 176.600 0.057 0.000 1.048 79 K CA 1.325 57.638 56.287 0.043 0.000 0.933 79 K CB -0.185 32.346 32.500 0.052 0.000 0.721 79 K HN 0.463 nan 8.250 nan 0.000 0.447 80 N N 0.630 119.385 118.700 0.092 0.000 2.235 80 N HA -0.029 4.713 4.740 0.003 0.000 0.209 80 N C 1.139 176.754 175.510 0.175 0.000 1.122 80 N CA 0.084 53.212 53.050 0.131 0.000 0.845 80 N CB 0.873 39.443 38.487 0.137 0.000 1.004 80 N HN -0.052 nan 8.380 nan 0.000 0.499 81 V N 0.704 120.688 119.914 0.117 0.000 2.469 81 V HA -0.124 3.997 4.120 0.003 0.000 0.251 81 V C 1.915 177.964 176.094 -0.076 0.000 1.064 81 V CA 2.024 64.308 62.300 -0.028 0.000 1.066 81 V CB -0.434 31.351 31.823 -0.063 0.000 0.667 81 V HN 0.325 nan 8.190 nan 0.000 0.461 82 G N -0.207 108.585 108.800 -0.013 0.000 2.920 82 G HA2 -0.065 3.897 3.960 0.003 0.000 0.208 82 G HA3 -0.065 3.897 3.960 0.003 0.000 0.208 82 G C 0.524 175.428 174.900 0.007 0.000 1.159 82 G CA 0.316 45.409 45.100 -0.012 0.000 0.784 82 G HN 0.537 nan 8.290 nan 0.000 0.535 83 N N 0.560 119.279 118.700 0.031 0.000 2.682 83 N HA 0.173 4.914 4.740 0.003 0.000 0.252 83 N C 0.266 175.818 175.510 0.071 0.000 1.081 83 N CA -0.615 52.461 53.050 0.043 0.000 0.844 83 N CB 1.157 39.672 38.487 0.045 0.000 1.167 83 N HN -0.189 nan 8.380 nan 0.000 0.523 84 D N 2.042 122.470 120.400 0.046 0.000 2.126 84 D HA -0.216 4.425 4.640 0.003 0.000 0.190 84 D C 1.186 177.480 176.300 -0.010 0.000 1.001 84 D CA 1.593 55.609 54.000 0.027 0.000 0.841 84 D CB 0.350 41.117 40.800 -0.056 0.000 0.949 84 D HN 0.585 nan 8.370 nan 0.000 0.446 85 K N 0.042 120.428 120.400 -0.023 0.000 2.097 85 K HA -0.052 4.270 4.320 0.003 0.000 0.206 85 K C 2.202 178.806 176.600 0.007 0.000 1.049 85 K CA 1.178 57.454 56.287 -0.019 0.000 0.933 85 K CB -0.319 32.173 32.500 -0.014 0.000 0.717 85 K HN 0.164 nan 8.250 nan 0.000 0.442 86 G N 0.769 109.590 108.800 0.035 0.000 2.403 86 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 86 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 86 G C 1.338 176.265 174.900 0.044 0.000 1.154 86 G CA 0.135 45.254 45.100 0.031 0.000 0.784 86 G HN 0.240 nan 8.290 nan 0.000 0.538 87 F N 1.351 121.260 119.950 -0.069 0.000 2.102 87 F HA -0.071 4.458 4.527 0.003 0.000 0.298 87 F C 2.982 178.688 175.800 -0.158 0.000 1.105 87 F CA 1.991 59.944 58.000 -0.080 0.000 1.239 87 F CB -0.151 38.845 39.000 -0.007 0.000 0.991 87 F HN 0.175 nan 8.300 nan 0.000 0.474 88 Q N 0.348 120.170 119.800 0.036 0.000 2.096 88 Q HA -0.282 4.060 4.340 0.003 0.000 0.204 88 Q C 2.272 178.119 176.000 -0.256 0.000 0.982 88 Q CA 2.139 57.801 55.803 -0.235 0.000 0.850 88 Q CB -0.388 28.197 28.738 -0.256 0.000 0.901 88 Q HN 0.449 nan 8.270 nan 0.000 0.422 89 K N 0.590 120.904 120.400 -0.143 0.000 2.057 89 K HA -0.157 4.165 4.320 0.003 0.000 0.207 89 K C 1.978 178.476 176.600 -0.171 0.000 1.049 89 K CA 1.231 57.446 56.287 -0.119 0.000 0.931 89 K CB -0.003 32.459 32.500 -0.064 0.000 0.714 89 K HN 0.036 nan 8.250 nan 0.000 0.440 90 V N 1.683 121.465 119.914 -0.219 0.000 2.282 90 V HA -0.296 3.825 4.120 0.003 0.000 0.249 90 V C 2.287 178.177 176.094 -0.339 0.000 1.057 90 V CA 1.990 64.134 62.300 -0.261 0.000 1.032 90 V CB -0.366 31.275 31.823 -0.303 0.000 0.645 90 V HN 0.335 nan 8.190 nan 0.000 0.447 91 I N 0.049 120.325 120.570 -0.489 0.000 2.233 91 I HA -0.140 4.031 4.170 0.003 0.000 0.243 91 I C 2.687 178.591 176.117 -0.356 0.000 1.093 91 I CA 1.205 62.138 61.300 -0.611 0.000 1.380 91 I CB -0.662 36.777 38.000 -0.935 0.000 1.067 91 I HN 0.255 nan 8.210 nan 0.000 0.413 92 A N 0.893 123.549 122.820 -0.272 0.000 1.892 92 A HA -0.283 4.039 4.320 0.003 0.000 0.218 92 A C 1.950 179.484 177.584 -0.083 0.000 1.188 92 A CA 2.396 54.354 52.037 -0.132 0.000 0.631 92 A CB -0.721 18.237 19.000 -0.070 0.000 0.822 92 A HN 0.372 nan 8.150 nan 0.000 0.447 93 D N -0.353 119.990 120.400 -0.096 0.000 2.178 93 D HA -0.134 4.507 4.640 0.003 0.000 0.202 93 D C 1.927 178.205 176.300 -0.036 0.000 0.974 93 D CA 1.919 55.883 54.000 -0.059 0.000 0.841 93 D CB -0.375 40.387 40.800 -0.063 0.000 0.953 93 D HN 0.684 nan 8.370 nan 0.000 0.478 94 M N 0.094 119.654 119.600 -0.066 0.000 2.506 94 M HA 0.062 4.544 4.480 0.003 0.000 0.260 94 M C 1.853 178.262 176.300 0.183 0.000 1.104 94 M CA 1.066 56.372 55.300 0.009 0.000 1.112 94 M CB -0.574 31.970 32.600 -0.092 0.000 1.401 94 M HN -0.087 nan 8.290 nan 0.000 0.473 95 S N 0.372 116.156 115.700 0.140 0.000 2.402 95 S HA 0.046 4.518 4.470 0.003 0.000 0.229 95 S C 2.126 176.854 174.600 0.213 0.000 1.021 95 S CA 0.872 59.236 58.200 0.273 0.000 0.974 95 S CB -1.685 61.556 63.200 0.068 0.000 0.800 95 S HN 0.613 nan 8.310 nan 0.000 0.484 96 G N 3.061 111.923 108.800 0.104 0.000 2.514 96 G HA2 -0.154 3.807 3.960 0.003 0.000 0.217 96 G HA3 -0.154 3.807 3.960 0.003 0.000 0.217 96 G C -0.577 174.346 174.900 0.039 0.000 1.198 96 G CA 1.076 46.206 45.100 0.050 0.000 0.780 96 G HN 0.586 nan 8.290 nan 0.000 0.565 97 P HA 0.013 nan 4.420 nan 0.000 0.225 97 P C 0.732 177.932 177.300 -0.167 0.000 1.148 97 P CA 0.954 64.001 63.100 -0.088 0.000 0.779 97 P CB -0.050 31.564 31.700 -0.143 0.000 0.780 98 H N -2.162 116.986 119.070 0.129 0.000 2.544 98 H HA 0.091 4.649 4.556 0.003 0.000 0.269 98 H C 0.557 175.949 175.328 0.108 0.000 0.970 98 H CA -0.187 55.974 56.048 0.189 0.000 1.219 98 H CB -0.418 29.567 29.762 0.373 0.000 1.421 98 H HN -0.115 nan 8.280 nan 0.000 0.555 99 V N 1.192 121.180 119.914 0.123 0.000 2.694 99 V HA 0.039 4.160 4.120 0.003 0.000 0.306 99 V C 1.240 177.363 176.094 0.049 0.000 1.054 99 V CA 0.667 62.998 62.300 0.052 0.000 1.161 99 V CB 0.283 32.114 31.823 0.014 0.000 0.916 99 V HN 0.704 nan 8.190 nan 0.000 0.490 100 A N 3.699 126.544 122.820 0.042 0.000 2.945 100 A HA -0.238 4.084 4.320 0.003 0.000 0.263 100 A C 0.804 178.412 177.584 0.039 0.000 1.293 100 A CA 1.425 53.480 52.037 0.030 0.000 0.944 100 A CB -1.573 17.435 19.000 0.014 0.000 1.093 100 A HN 0.790 nan 8.150 nan 0.000 0.786 101 R N -0.196 120.348 120.500 0.073 0.000 2.410 101 R HA 0.426 4.768 4.340 0.003 0.000 0.288 101 R C -2.346 173.998 176.300 0.074 0.000 1.051 101 R CA -1.344 54.797 56.100 0.068 0.000 1.021 101 R CB 0.592 30.947 30.300 0.091 0.000 1.032 101 R HN 0.236 nan 8.270 nan 0.000 0.481 102 P HA 0.187 nan 4.420 nan 0.000 0.225 102 P C -0.788 176.517 177.300 0.008 0.000 1.813 102 P CA 0.178 63.289 63.100 0.019 0.000 1.013 102 P CB -0.135 31.566 31.700 0.002 0.000 1.961 103 I N 1.054 121.646 120.570 0.036 0.000 2.406 103 I HA 0.255 4.426 4.170 0.003 0.000 0.290 103 I C 1.036 177.146 176.117 -0.012 0.000 0.999 103 I CA -0.655 60.608 61.300 -0.061 0.000 1.124 103 I CB 2.143 40.034 38.000 -0.182 0.000 1.289 103 I HN 0.029 nan 8.210 nan 0.000 0.441 104 T N 0.104 114.633 114.554 -0.042 0.000 2.868 104 T HA 0.213 4.565 4.350 0.003 0.000 0.292 104 T C 1.137 175.961 174.700 0.206 0.000 1.028 104 T CA -0.134 61.991 62.100 0.042 0.000 1.059 104 T CB 0.666 69.535 68.868 0.002 0.000 0.991 104 T HN 0.578 nan 8.240 nan 0.000 0.531 105 H N 1.187 120.287 119.070 0.049 0.000 2.387 105 H HA -0.056 4.501 4.556 0.003 0.000 0.299 105 H C 2.456 177.880 175.328 0.159 0.000 1.099 105 H CA 0.634 56.749 56.048 0.112 0.000 1.315 105 H CB -0.407 29.230 29.762 -0.209 0.000 1.380 105 H HN 0.879 nan 8.280 nan 0.000 0.513 106 G N 0.260 109.164 108.800 0.175 0.000 2.476 106 G HA2 -0.298 3.663 3.960 0.003 0.000 0.218 106 G HA3 -0.298 3.663 3.960 0.003 0.000 0.218 106 G C 1.884 176.812 174.900 0.047 0.000 1.164 106 G CA 1.077 46.227 45.100 0.083 0.000 0.768 106 G HN 0.289 nan 8.290 nan 0.000 0.560 107 S N 0.025 115.744 115.700 0.031 0.000 2.368 107 S HA -0.078 4.394 4.470 0.003 0.000 0.225 107 S C 2.114 176.783 174.600 0.116 0.000 1.030 107 S CA 1.217 59.434 58.200 0.028 0.000 0.999 107 S CB -0.382 62.794 63.200 -0.040 0.000 0.844 107 S HN 0.479 nan 8.310 nan 0.000 0.459 108 Y N 2.539 122.999 120.300 0.268 0.000 2.163 108 Y HA -0.055 4.497 4.550 0.003 0.000 0.288 108 Y C 2.400 178.334 175.900 0.057 0.000 1.136 108 Y CA 0.689 58.971 58.100 0.304 0.000 1.147 108 Y CB -0.907 37.924 38.460 0.618 0.000 0.987 108 Y HN 0.202 nan 8.280 nan 0.000 0.509 109 N N 0.299 119.059 118.700 0.100 0.000 2.149 109 N HA -0.170 4.571 4.740 0.003 0.000 0.188 109 N C 1.260 176.711 175.510 -0.099 0.000 1.019 109 N CA 1.575 54.542 53.050 -0.139 0.000 0.857 109 N CB -0.493 37.950 38.487 -0.074 0.000 0.997 109 N HN 0.403 nan 8.380 nan 0.000 0.426 110 D N 0.518 120.860 120.400 -0.098 0.000 2.117 110 D HA -0.096 4.546 4.640 0.003 0.000 0.198 110 D C 2.061 178.324 176.300 -0.062 0.000 0.982 110 D CA 0.357 54.193 54.000 -0.273 0.000 0.828 110 D CB -0.376 39.900 40.800 -0.873 0.000 0.967 110 D HN 0.118 nan 8.370 nan 0.000 0.464 111 L N 1.385 122.553 121.223 -0.092 0.000 2.042 111 L HA -0.137 4.205 4.340 0.003 0.000 0.210 111 L C 2.308 179.164 176.870 -0.022 0.000 1.076 111 L CA 1.653 56.316 54.840 -0.295 0.000 0.749 111 L CB -0.521 41.259 42.059 -0.465 0.000 0.893 111 L HN -0.107 nan 8.230 nan 0.000 0.432 112 R N -0.708 119.802 120.500 0.016 0.000 2.103 112 R HA -0.173 4.168 4.340 0.003 0.000 0.242 112 R C 2.134 178.482 176.300 0.080 0.000 1.142 112 R CA 1.733 57.850 56.100 0.028 0.000 0.960 112 R CB -0.891 29.341 30.300 -0.113 0.000 0.858 112 R HN 0.536 nan 8.270 nan 0.000 0.439 113 G N -0.032 108.812 108.800 0.073 0.000 2.408 113 G HA2 -0.174 3.788 3.960 0.003 0.000 0.217 113 G HA3 -0.174 3.788 3.960 0.003 0.000 0.217 113 G C 1.437 176.464 174.900 0.212 0.000 1.150 113 G CA 0.761 45.950 45.100 0.149 0.000 0.776 113 G HN 0.235 nan 8.290 nan 0.000 0.542 114 V N 1.210 121.260 119.914 0.227 0.000 2.343 114 V HA -0.171 3.951 4.120 0.003 0.000 0.247 114 V C 2.774 178.982 176.094 0.189 0.000 1.051 114 V CA 1.519 63.968 62.300 0.248 0.000 1.036 114 V CB -0.400 31.631 31.823 0.345 0.000 0.654 114 V HN 0.393 nan 8.190 nan 0.000 0.451 115 I N -1.208 119.465 120.570 0.171 0.000 2.142 115 I HA -0.296 3.876 4.170 0.003 0.000 0.240 115 I C 2.435 178.606 176.117 0.089 0.000 1.078 115 I CA 2.102 63.485 61.300 0.139 0.000 1.343 115 I CB -0.497 37.519 38.000 0.026 0.000 1.046 115 I HN 0.303 nan 8.210 nan 0.000 0.405 116 Y N 2.048 122.363 120.300 0.025 0.000 2.128 116 Y HA -0.342 4.209 4.550 0.002 0.000 0.284 116 Y C 2.237 178.071 175.900 -0.110 0.000 1.154 116 Y CA 1.995 60.084 58.100 -0.018 0.000 1.149 116 Y CB -0.371 38.126 38.460 0.062 0.000 0.976 116 Y HN 0.223 nan 8.280 nan 0.000 0.505 117 D N -1.032 119.363 120.400 -0.009 0.000 2.178 117 D HA -0.159 4.483 4.640 0.003 0.000 0.201 117 D C 2.427 178.461 176.300 -0.444 0.000 0.980 117 D CA 1.508 55.407 54.000 -0.168 0.000 0.842 117 D CB -0.524 40.278 40.800 0.004 0.000 0.948 117 D HN 0.471 nan 8.370 nan 0.000 0.472 118 S N -0.446 115.103 115.700 -0.251 0.000 2.453 118 S HA -0.075 4.396 4.470 0.003 0.000 0.231 118 S C 1.871 176.308 174.600 -0.272 0.000 1.005 118 S CA 0.514 58.594 58.200 -0.199 0.000 0.949 118 S CB -0.210 62.991 63.200 0.002 0.000 0.774 118 S HN 0.178 nan 8.310 nan 0.000 0.510 119 M N 0.301 119.662 119.600 -0.399 0.000 2.514 119 M HA 0.165 4.647 4.480 0.003 0.000 0.258 119 M C -0.173 175.949 176.300 -0.298 0.000 1.119 119 M CA 0.298 55.377 55.300 -0.368 0.000 1.111 119 M CB -0.328 31.947 32.600 -0.542 0.000 1.390 119 M HN 0.318 nan 8.290 nan 0.000 0.475 120 H N 1.046 119.936 119.070 -0.300 0.000 2.604 120 H HA -0.129 4.429 4.556 0.002 0.000 0.321 120 H C -0.535 174.648 175.328 -0.242 0.000 1.132 120 H CA 0.476 56.386 56.048 -0.229 0.000 1.129 120 H CB -2.212 27.462 29.762 -0.146 0.000 1.526 120 H HN 0.377 nan 8.280 nan 0.000 0.415 121 L N 1.628 122.673 121.223 -0.297 0.000 2.417 121 L HA 0.081 4.423 4.340 0.003 0.000 0.268 121 L C 1.300 178.137 176.870 -0.055 0.000 1.158 121 L CA -0.345 54.373 54.840 -0.204 0.000 0.819 121 L CB 0.609 42.518 42.059 -0.250 0.000 1.112 121 L HN 0.293 nan 8.230 nan 0.000 0.458 122 D N 0.263 120.668 120.400 0.008 0.000 2.384 122 D HA -0.010 4.631 4.640 0.003 0.000 0.244 122 D C 1.067 177.448 176.300 0.135 0.000 1.251 122 D CA -0.106 53.941 54.000 0.078 0.000 0.961 122 D CB 0.571 41.429 40.800 0.096 0.000 1.116 122 D HN 0.528 nan 8.370 nan 0.000 0.484 123 S N -1.150 114.625 115.700 0.124 0.000 2.423 123 S HA -0.162 4.310 4.470 0.003 0.000 0.231 123 S C 1.728 176.403 174.600 0.126 0.000 1.014 123 S CA 1.178 59.456 58.200 0.131 0.000 0.965 123 S CB -1.012 62.246 63.200 0.098 0.000 0.785 123 S HN 0.583 nan 8.310 nan 0.000 0.495 124 T N 1.637 116.258 114.554 0.111 0.000 2.701 124 T HA -0.054 4.297 4.350 0.003 0.000 0.263 124 T C 1.579 176.290 174.700 0.020 0.000 1.040 124 T CA 1.889 64.013 62.100 0.040 0.000 1.147 124 T CB -0.575 68.284 68.868 -0.015 0.000 0.865 124 T HN 0.622 nan 8.240 nan 0.000 0.426 125 H N 0.547 119.666 119.070 0.081 0.000 2.353 125 H HA 0.093 4.650 4.556 0.002 0.000 0.300 125 H C 2.555 177.996 175.328 0.189 0.000 1.090 125 H CA 1.416 57.528 56.048 0.107 0.000 1.327 125 H CB -0.764 29.031 29.762 0.055 0.000 1.383 125 H HN 0.402 nan 8.280 nan 0.000 0.508 126 G N 0.284 109.274 108.800 0.316 0.000 2.440 126 G HA2 -0.305 3.657 3.960 0.003 0.000 0.218 126 G HA3 -0.305 3.657 3.960 0.003 0.000 0.218 126 G C 1.950 177.067 174.900 0.361 0.000 1.154 126 G CA 1.079 46.442 45.100 0.438 0.000 0.767 126 G HN 0.541 nan 8.290 nan 0.000 0.552 127 A N 1.196 124.142 122.820 0.209 0.000 1.883 127 A HA 0.196 4.517 4.320 0.003 0.000 0.217 127 A C 2.844 180.486 177.584 0.096 0.000 1.186 127 A CA 2.569 54.675 52.037 0.115 0.000 0.624 127 A CB -0.900 18.137 19.000 0.061 0.000 0.822 127 A HN 0.865 nan 8.150 nan 0.000 0.444 128 A N -1.552 121.334 122.820 0.110 0.000 1.898 128 A HA -0.156 4.165 4.320 0.003 0.000 0.216 128 A C 2.126 179.781 177.584 0.117 0.000 1.181 128 A CA 1.299 53.379 52.037 0.071 0.000 0.620 128 A CB -0.911 18.123 19.000 0.058 0.000 0.819 128 A HN 0.847 nan 8.150 nan 0.000 0.442 129 W N 1.347 122.684 121.300 0.062 0.000 2.335 129 W HA -0.203 4.458 4.660 0.002 0.000 0.311 129 W C 1.599 178.147 176.519 0.048 0.000 1.213 129 W CA 1.960 59.354 57.345 0.081 0.000 1.274 129 W CB -0.354 29.214 29.460 0.180 0.000 1.148 129 W HN 0.396 nan 8.180 nan 0.000 0.498 130 N N 0.759 119.531 118.700 0.119 0.000 2.166 130 N HA -0.170 4.572 4.740 0.003 0.000 0.186 130 N C 1.648 177.083 175.510 -0.125 0.000 1.019 130 N CA 1.526 54.545 53.050 -0.051 0.000 0.856 130 N CB -0.577 37.890 38.487 -0.033 0.000 0.993 130 N HN 0.308 nan 8.380 nan 0.000 0.426 131 K N 0.533 120.863 120.400 -0.118 0.000 2.032 131 K HA -0.095 4.226 4.320 0.003 0.000 0.209 131 K C 2.047 178.485 176.600 -0.271 0.000 1.048 131 K CA 0.875 57.054 56.287 -0.180 0.000 0.927 131 K CB -0.160 32.242 32.500 -0.163 0.000 0.712 131 K HN 0.132 nan 8.250 nan 0.000 0.441 132 M N 0.618 120.030 119.600 -0.313 0.000 2.086 132 M HA -0.168 4.314 4.480 0.003 0.000 0.261 132 M C 1.922 178.068 176.300 -0.256 0.000 1.067 132 M CA 1.698 56.773 55.300 -0.376 0.000 1.116 132 M CB -0.268 32.072 32.600 -0.433 0.000 1.348 132 M HN 0.146 nan 8.290 nan 0.000 0.407 133 M N 0.178 119.555 119.600 -0.371 0.000 2.175 133 M HA -0.168 4.314 4.480 0.003 0.000 0.264 133 M C 1.548 177.923 176.300 0.125 0.000 1.063 133 M CA 1.410 56.607 55.300 -0.170 0.000 1.119 133 M CB -1.621 30.828 32.600 -0.250 0.000 1.377 133 M HN 0.199 nan 8.290 nan 0.000 0.415 134 D N 0.652 121.061 120.400 0.014 0.000 2.123 134 D HA -0.151 4.490 4.640 0.003 0.000 0.196 134 D C 1.705 178.050 176.300 0.075 0.000 0.992 134 D CA 1.085 55.120 54.000 0.059 0.000 0.833 134 D CB -0.438 40.342 40.800 -0.034 0.000 0.954 134 D HN 0.294 nan 8.370 nan 0.000 0.455 135 N N 0.192 118.854 118.700 -0.064 0.000 2.084 135 N HA -0.152 4.589 4.740 0.003 0.000 0.190 135 N C 1.707 177.367 175.510 0.251 0.000 1.030 135 N CA 0.427 53.432 53.050 -0.074 0.000 0.849 135 N CB -0.759 37.354 38.487 -0.623 0.000 1.012 135 N HN 0.218 nan 8.380 nan 0.000 0.423 136 F N 0.701 120.717 119.950 0.109 0.000 2.065 136 F HA -0.213 4.315 4.527 0.002 0.000 0.298 136 F C 1.888 177.430 175.800 -0.430 0.000 1.112 136 F CA 1.528 59.405 58.000 -0.204 0.000 1.212 136 F CB -0.349 38.409 39.000 -0.403 0.000 0.975 136 F HN -0.085 nan 8.300 nan 0.000 0.476 137 F N -1.287 118.718 119.950 0.091 0.000 2.259 137 F HA -0.129 4.399 4.527 0.002 0.000 0.298 137 F C 2.164 177.753 175.800 -0.351 0.000 1.088 137 F CA 1.308 59.139 58.000 -0.282 0.000 1.358 137 F CB -1.200 37.598 39.000 -0.338 0.000 1.040 137 F HN 0.085 nan 8.300 nan 0.000 0.505 138 Y N 0.682 120.973 120.300 -0.014 0.000 2.089 138 Y HA -0.249 4.302 4.550 0.003 0.000 0.282 138 Y C 2.367 178.283 175.900 0.026 0.000 1.139 138 Y CA 1.654 59.796 58.100 0.069 0.000 1.123 138 Y CB -0.866 37.678 38.460 0.140 0.000 0.980 138 Y HN -0.140 nan 8.280 nan 0.000 0.493 139 V N 0.169 119.950 119.914 -0.221 0.000 2.255 139 V HA -0.327 3.795 4.120 0.003 0.000 0.247 139 V C 2.239 178.069 176.094 -0.440 0.000 1.051 139 V CA 2.167 64.119 62.300 -0.580 0.000 1.018 139 V CB -1.235 30.135 31.823 -0.754 0.000 0.641 139 V HN 0.488 nan 8.190 nan 0.000 0.445 140 F N 0.234 119.756 119.950 -0.714 0.000 2.065 140 F HA -0.228 4.301 4.527 0.003 0.000 0.298 140 F C 2.356 177.982 175.800 -0.289 0.000 1.112 140 F CA 1.730 59.330 58.000 -0.666 0.000 1.212 140 F CB -0.636 37.771 39.000 -0.990 0.000 0.975 140 F HN 0.170 nan 8.300 nan 0.000 0.476 141 Y N 0.748 120.828 120.300 -0.368 0.000 2.293 141 Y HA -0.120 4.432 4.550 0.003 0.000 0.291 141 Y C 2.516 178.251 175.900 -0.275 0.000 1.137 141 Y CA 1.004 58.869 58.100 -0.392 0.000 1.202 141 Y CB -1.193 37.111 38.460 -0.259 0.000 0.990 141 Y HN 0.125 nan 8.280 nan 0.000 0.537 142 E N -0.745 119.381 120.200 -0.123 0.000 2.051 142 E HA -0.185 4.166 4.350 0.003 0.000 0.192 142 E C 2.404 178.973 176.600 -0.052 0.000 0.991 142 E CA 1.367 57.703 56.400 -0.106 0.000 0.799 142 E CB -0.722 28.906 29.700 -0.121 0.000 0.748 142 E HN 0.403 nan 8.360 nan 0.000 0.449 143 c N 0.733 119.297 118.600 -0.060 0.000 2.440 143 c HA -0.047 4.524 4.570 0.003 0.000 0.278 143 c C 2.840 176.849 174.090 -0.135 0.000 1.295 143 c CA 0.237 56.522 56.329 -0.072 0.000 1.738 143 c CB -1.128 41.333 42.510 -0.081 0.000 1.987 143 c HN 0.365 nan 8.230 nan 0.000 0.492 144 L N 0.440 121.517 121.223 -0.244 0.000 2.191 144 L HA -0.125 4.217 4.340 0.003 0.000 0.212 144 L C 1.576 178.394 176.870 -0.087 0.000 1.103 144 L CA 1.393 56.109 54.840 -0.208 0.000 0.769 144 L CB -0.518 41.361 42.059 -0.299 0.000 0.908 144 L HN 0.292 nan 8.230 nan 0.000 0.438 145 D N -0.272 120.088 120.400 -0.066 0.000 2.395 145 D HA 0.152 4.793 4.640 0.003 0.000 0.226 145 D C 1.234 177.512 176.300 -0.038 0.000 1.146 145 D CA 0.503 54.482 54.000 -0.035 0.000 0.830 145 D CB 0.136 40.928 40.800 -0.015 0.000 0.958 145 D HN 0.249 nan 8.370 nan 0.000 0.501 146 G N 1.436 110.209 108.800 -0.045 0.000 2.160 146 G HA2 -0.344 3.617 3.960 0.003 0.000 0.251 146 G HA3 -0.344 3.617 3.960 0.003 0.000 0.251 146 G C 0.686 175.555 174.900 -0.052 0.000 1.008 146 G CA -0.062 45.013 45.100 -0.041 0.000 0.724 146 G HN 0.431 nan 8.290 nan 0.000 0.514 147 R N -0.950 119.513 120.500 -0.062 0.000 3.130 147 R HA 0.408 4.750 4.340 0.003 0.000 0.348 147 R C 1.477 177.700 176.300 -0.128 0.000 1.241 147 R CA 0.092 56.132 56.100 -0.100 0.000 1.141 147 R CB -0.165 30.071 30.300 -0.107 0.000 1.453 147 R HN 0.316 nan 8.270 nan 0.000 0.590 148 c N 0.077 118.642 118.600 -0.058 0.000 2.507 148 c HA -0.042 4.529 4.570 0.003 0.000 0.280 148 c C 2.723 176.796 174.090 -0.027 0.000 1.345 148 c CA 1.164 57.518 56.329 0.042 0.000 1.736 148 c CB -0.260 42.280 42.510 0.050 0.000 2.060 148 c HN 0.690 nan 8.230 nan 0.000 0.498 149 S N 1.534 117.184 115.700 -0.083 0.000 2.440 149 S HA -0.306 4.166 4.470 0.003 0.000 0.238 149 S C 1.737 176.241 174.600 -0.160 0.000 1.010 149 S CA 1.699 59.847 58.200 -0.086 0.000 0.972 149 S CB -0.925 62.232 63.200 -0.072 0.000 0.774 149 S HN 0.919 nan 8.310 nan 0.000 0.501 150 Q N 0.217 119.822 119.800 -0.324 0.000 2.308 150 Q HA -0.117 4.224 4.340 0.003 0.000 0.209 150 Q C 1.101 176.811 176.000 -0.483 0.000 0.985 150 Q CA 1.441 56.964 55.803 -0.466 0.000 0.881 150 Q CB -0.730 27.617 28.738 -0.651 0.000 0.917 150 Q HN 0.644 nan 8.270 nan 0.000 0.443 151 F N 0.891 120.793 119.950 -0.079 0.000 2.776 151 F HA 0.294 4.823 4.527 0.003 0.000 0.300 151 F C 0.962 176.706 175.800 -0.093 0.000 1.116 151 F CA -0.421 57.516 58.000 -0.105 0.000 1.375 151 F CB 0.201 39.127 39.000 -0.124 0.000 1.109 151 F HN -0.093 nan 8.300 nan 0.000 0.585 152 S N 0.000 115.722 115.700 0.036 0.000 2.498 152 S HA 0.000 4.472 4.470 0.003 0.000 0.327 152 S CA 0.000 58.207 58.200 0.011 0.000 1.107 152 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517