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 2z3j_1_D DATA FIRST_RESID 3 DATA SEQUENCE LSQEESTLIE RATATINSIP ISEDYSVASA ALSSDGRIFT GVNVYHFTGG DATA SEQUENCE PCAELVVLGT AAAAAAGNLT CIVAIGNENR GILSPCGKCR QVLLDLHPGI DATA SEQUENCE KAIVKDSDGQ PTAVGIRELL PSGY 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 4 S N 0.295 115.995 115.700 0.000 0.000 2.587 4 S HA 0.129 4.599 4.470 -0.000 0.000 0.260 4 S C 0.675 175.274 174.600 -0.003 0.000 1.353 4 S CA -0.295 57.904 58.200 -0.001 0.000 0.995 4 S CB 1.032 64.232 63.200 -0.001 0.000 0.912 4 S HN 0.654 nan 8.310 nan 0.000 0.568 5 Q N 0.978 120.775 119.800 -0.004 0.000 2.119 5 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 5 Q C 2.086 178.081 176.000 -0.009 0.000 0.972 5 Q CA 1.758 57.558 55.803 -0.006 0.000 0.847 5 Q CB -0.695 28.039 28.738 -0.007 0.000 0.903 5 Q HN 0.878 nan 8.270 nan 0.000 0.433 6 E N 0.792 120.986 120.200 -0.009 0.000 2.085 6 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 6 E C 1.909 178.503 176.600 -0.010 0.000 0.994 6 E CA 1.062 57.454 56.400 -0.012 0.000 0.801 6 E CB 0.063 29.757 29.700 -0.011 0.000 0.743 6 E HN 0.490 nan 8.360 nan 0.000 0.453 7 E N 0.224 120.420 120.200 -0.006 0.000 2.072 7 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 7 E C 2.246 178.844 176.600 -0.003 0.000 0.985 7 E CA 0.952 57.350 56.400 -0.003 0.000 0.801 7 E CB 0.010 29.710 29.700 -0.000 0.000 0.750 7 E HN 0.022 nan 8.360 nan 0.000 0.452 8 S N 0.514 116.212 115.700 -0.004 0.000 2.383 8 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 8 S C 2.112 176.708 174.600 -0.006 0.000 1.030 8 S CA 1.535 59.733 58.200 -0.003 0.000 1.002 8 S CB -0.396 62.802 63.200 -0.003 0.000 0.829 8 S HN 0.307 nan 8.310 nan 0.000 0.467 9 T N 2.963 117.511 114.554 -0.010 0.000 2.759 9 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 9 T C 1.708 176.400 174.700 -0.014 0.000 1.042 9 T CA 0.949 63.040 62.100 -0.014 0.000 1.140 9 T CB -0.450 68.406 68.868 -0.021 0.000 0.864 9 T HN 0.275 nan 8.240 nan 0.000 0.455 10 L N 0.176 121.393 121.223 -0.011 0.000 2.042 10 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 10 L C 2.463 179.332 176.870 -0.001 0.000 1.076 10 L CA 1.354 56.190 54.840 -0.007 0.000 0.749 10 L CB -0.599 41.459 42.059 -0.002 0.000 0.893 10 L HN 0.299 nan 8.230 nan 0.000 0.432 11 I N -0.367 120.204 120.570 0.000 0.000 2.226 11 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 11 I C 2.447 178.565 176.117 0.002 0.000 1.100 11 I CA 1.307 62.610 61.300 0.004 0.000 1.374 11 I CB -0.330 37.673 38.000 0.004 0.000 1.057 11 I HN 0.277 nan 8.210 nan 0.000 0.413 12 E N 0.535 120.734 120.200 -0.002 0.000 2.058 12 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 12 E C 2.390 178.987 176.600 -0.005 0.000 0.997 12 E CA 0.966 57.364 56.400 -0.004 0.000 0.801 12 E CB -0.086 29.610 29.700 -0.007 0.000 0.746 12 E HN 0.343 nan 8.360 nan 0.000 0.450 13 R N 0.381 120.876 120.500 -0.008 0.000 2.073 13 R HA -0.061 4.278 4.340 -0.000 0.000 0.234 13 R C 2.292 178.592 176.300 -0.001 0.000 1.134 13 R CA 1.254 57.348 56.100 -0.010 0.000 0.952 13 R CB -0.773 29.515 30.300 -0.020 0.000 0.850 13 R HN 0.172 nan 8.270 nan 0.000 0.433 14 A N 0.451 123.274 122.820 0.005 0.000 1.933 14 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 14 A C 2.265 179.857 177.584 0.014 0.000 1.175 14 A CA 1.984 54.029 52.037 0.014 0.000 0.628 14 A CB -0.732 18.279 19.000 0.018 0.000 0.814 14 A HN 0.322 nan 8.150 nan 0.000 0.444 15 T N 0.403 114.963 114.554 0.010 0.000 2.708 15 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 15 T C 2.264 176.969 174.700 0.009 0.000 1.037 15 T CA 1.603 63.709 62.100 0.011 0.000 1.146 15 T CB -0.525 68.347 68.868 0.008 0.000 0.865 15 T HN 0.600 nan 8.240 nan 0.000 0.435 16 A N 1.445 124.268 122.820 0.005 0.000 1.908 16 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 16 A C 2.559 180.146 177.584 0.005 0.000 1.181 16 A CA 2.274 54.313 52.037 0.003 0.000 0.627 16 A CB -1.374 17.624 19.000 -0.003 0.000 0.818 16 A HN 0.488 nan 8.150 nan 0.000 0.445 17 T N -0.192 114.366 114.554 0.006 0.000 2.674 17 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 17 T C 1.848 176.557 174.700 0.014 0.000 1.039 17 T CA 1.601 63.706 62.100 0.008 0.000 1.150 17 T CB -0.342 68.533 68.868 0.011 0.000 0.864 17 T HN 0.359 nan 8.240 nan 0.000 0.427 18 I N 2.079 122.662 120.570 0.021 0.000 2.315 18 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 18 I C 1.624 177.756 176.117 0.026 0.000 1.117 18 I CA 1.180 62.498 61.300 0.030 0.000 1.404 18 I CB -0.434 37.588 38.000 0.036 0.000 1.071 18 I HN 0.068 nan 8.210 nan 0.000 0.419 19 N N 0.014 118.725 118.700 0.018 0.000 2.459 19 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 19 N C 1.917 177.435 175.510 0.013 0.000 1.046 19 N CA 1.212 54.271 53.050 0.015 0.000 0.904 19 N CB -0.383 38.111 38.487 0.011 0.000 0.964 19 N HN 0.534 nan 8.380 nan 0.000 0.444 20 S N -0.007 115.699 115.700 0.011 0.000 2.527 20 S HA 0.071 4.541 4.470 -0.000 0.000 0.222 20 S C 0.889 175.493 174.600 0.008 0.000 0.985 20 S CA -0.381 57.823 58.200 0.006 0.000 0.921 20 S CB -0.481 62.720 63.200 0.001 0.000 0.772 20 S HN 0.380 nan 8.310 nan 0.000 0.529 21 I N -1.337 119.241 120.570 0.015 0.000 2.648 21 I HA 0.690 4.860 4.170 -0.000 0.000 0.304 21 I C -3.020 173.117 176.117 0.034 0.000 1.009 21 I CA -3.048 58.263 61.300 0.018 0.000 1.114 21 I CB 0.855 38.863 38.000 0.013 0.000 1.293 21 I HN -0.233 nan 8.210 nan 0.000 0.449 22 P HA 0.157 nan 4.420 nan 0.000 0.267 22 P C -0.455 176.882 177.300 0.062 0.000 1.200 22 P CA -0.173 62.955 63.100 0.047 0.000 0.772 22 P CB 0.263 31.995 31.700 0.053 0.000 0.855 23 I N 1.576 122.173 120.570 0.045 0.000 2.668 23 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 23 I C 0.891 177.036 176.117 0.046 0.000 1.168 23 I CA 0.982 62.306 61.300 0.041 0.000 1.424 23 I CB -0.500 37.513 38.000 0.022 0.000 1.377 23 I HN 0.312 nan 8.210 nan 0.000 0.560 24 S N 5.146 120.876 115.700 0.049 0.000 2.536 24 S HA 0.334 4.804 4.470 -0.000 0.000 0.271 24 S C 0.517 175.100 174.600 -0.028 0.000 1.134 24 S CA -0.654 57.564 58.200 0.030 0.000 0.897 24 S CB 1.582 64.853 63.200 0.118 0.000 1.094 24 S HN 0.626 nan 8.310 nan 0.000 0.473 25 E N 1.610 121.757 120.200 -0.089 0.000 2.371 25 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 25 E C 0.240 176.711 176.600 -0.215 0.000 1.012 25 E CA 0.611 56.919 56.400 -0.153 0.000 0.860 25 E CB 0.132 29.728 29.700 -0.173 0.000 0.811 25 E HN 0.605 nan 8.360 nan 0.000 0.502 26 D N -0.253 119.985 120.400 -0.270 0.000 2.240 26 D HA -0.039 4.601 4.640 -0.000 0.000 0.206 26 D C 0.055 176.122 176.300 -0.388 0.000 0.963 26 D CA 0.849 54.602 54.000 -0.412 0.000 0.863 26 D CB 0.235 40.571 40.800 -0.773 0.000 0.973 26 D HN 0.233 nan 8.370 nan 0.000 0.501 27 Y N 0.542 120.880 120.300 0.063 0.000 2.805 27 Y HA 0.247 4.797 4.550 -0.000 0.000 0.339 27 Y C 0.830 176.755 175.900 0.041 0.000 1.012 27 Y CA -0.627 57.507 58.100 0.058 0.000 1.262 27 Y CB 1.261 39.748 38.460 0.046 0.000 1.100 27 Y HN -0.174 nan 8.280 nan 0.000 0.559 28 S N -0.447 115.343 115.700 0.149 0.000 2.632 28 S HA 0.349 4.818 4.470 -0.000 0.000 0.237 28 S C -0.219 174.428 174.600 0.079 0.000 1.037 28 S CA -0.169 58.082 58.200 0.085 0.000 1.009 28 S CB 0.368 63.590 63.200 0.036 0.000 0.974 28 S HN 0.168 nan 8.310 nan 0.000 0.544 29 V N 1.504 121.476 119.914 0.097 0.000 2.760 29 V HA 0.869 4.988 4.120 -0.000 0.000 0.309 29 V C -0.281 175.859 176.094 0.077 0.000 1.077 29 V CA -0.530 61.816 62.300 0.077 0.000 0.910 29 V CB 1.466 33.335 31.823 0.077 0.000 1.008 29 V HN 0.525 nan 8.190 nan 0.000 0.424 30 A N 2.456 125.310 122.820 0.058 0.000 2.354 30 A HA 0.968 5.288 4.320 -0.000 0.000 0.321 30 A C -0.346 177.264 177.584 0.044 0.000 1.125 30 A CA -0.530 51.537 52.037 0.050 0.000 0.799 30 A CB 2.027 21.050 19.000 0.039 0.000 1.293 30 A HN 0.901 nan 8.150 nan 0.000 0.452 31 S N -0.851 114.875 115.700 0.044 0.000 2.599 31 S HA 0.823 5.293 4.470 -0.000 0.000 0.287 31 S C -0.865 173.760 174.600 0.041 0.000 1.105 31 S CA 0.153 58.378 58.200 0.041 0.000 0.899 31 S CB 1.663 64.889 63.200 0.044 0.000 1.100 31 S HN 2.130 nan 8.310 nan 0.000 0.482 32 A N 1.519 124.361 122.820 0.037 0.000 2.422 32 A HA 0.927 5.246 4.320 -0.000 0.000 0.302 32 A C -0.693 176.916 177.584 0.041 0.000 1.041 32 A CA -0.332 51.729 52.037 0.040 0.000 0.708 32 A CB 1.409 20.420 19.000 0.018 0.000 1.257 32 A HN 1.451 nan 8.150 nan 0.000 0.414 33 A N 1.065 123.925 122.820 0.067 0.000 2.435 33 A HA 0.767 5.087 4.320 -0.000 0.000 0.304 33 A C -1.364 176.267 177.584 0.078 0.000 1.064 33 A CA -0.502 51.570 52.037 0.059 0.000 0.727 33 A CB 1.308 20.335 19.000 0.045 0.000 1.284 33 A HN 1.603 nan 8.150 nan 0.000 0.415 34 L N 2.029 123.275 121.223 0.039 0.000 2.295 34 L HA 0.619 4.959 4.340 -0.000 0.000 0.285 34 L C 0.674 177.578 176.870 0.056 0.000 1.035 34 L CA 0.262 55.121 54.840 0.031 0.000 0.806 34 L CB 1.447 43.508 42.059 0.003 0.000 1.214 34 L HN 0.841 nan 8.230 nan 0.000 0.426 35 S N 1.825 117.592 115.700 0.110 0.000 2.652 35 S HA 0.289 4.759 4.470 -0.000 0.000 0.270 35 S C 1.246 175.881 174.600 0.059 0.000 1.243 35 S CA -0.048 58.222 58.200 0.116 0.000 0.999 35 S CB 1.152 64.508 63.200 0.261 0.000 0.973 35 S HN 0.804 nan 8.310 nan 0.000 0.544 36 S N 0.308 116.038 115.700 0.049 0.000 2.419 36 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 36 S C 1.100 175.719 174.600 0.032 0.000 1.019 36 S CA 1.260 59.481 58.200 0.035 0.000 0.982 36 S CB -0.907 62.315 63.200 0.036 0.000 0.789 36 S HN 0.922 nan 8.310 nan 0.000 0.490 37 D N 0.245 120.671 120.400 0.043 0.000 2.328 37 D HA 0.274 4.914 4.640 -0.000 0.000 0.221 37 D C 1.335 177.645 176.300 0.015 0.000 1.072 37 D CA 0.549 54.568 54.000 0.031 0.000 0.850 37 D CB -0.462 40.362 40.800 0.039 0.000 0.922 37 D HN 0.620 nan 8.370 nan 0.000 0.516 38 G N 0.208 109.014 108.800 0.010 0.000 2.176 38 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.232 38 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.232 38 G C 0.296 175.162 174.900 -0.058 0.000 0.986 38 G CA -0.209 44.880 45.100 -0.017 0.000 0.643 38 G HN 0.439 nan 8.290 nan 0.000 0.522 39 R N -0.282 120.175 120.500 -0.071 0.000 2.582 39 R HA 0.649 4.989 4.340 -0.000 0.000 0.271 39 R C 0.292 176.384 176.300 -0.347 0.000 1.078 39 R CA -0.037 55.919 56.100 -0.240 0.000 1.127 39 R CB 0.664 30.790 30.300 -0.290 0.000 1.038 39 R HN 0.303 nan 8.270 nan 0.000 0.500 40 I N 2.454 122.714 120.570 -0.518 0.000 2.474 40 I HA 0.347 4.517 4.170 -0.000 0.000 0.294 40 I C -0.863 174.849 176.117 -0.674 0.000 1.005 40 I CA -0.556 60.504 61.300 -0.400 0.000 1.113 40 I CB 1.283 39.165 38.000 -0.197 0.000 1.289 40 I HN 0.348 nan 8.210 nan 0.000 0.436 41 F N 2.862 122.800 119.950 -0.020 0.000 2.540 41 F HA 0.553 5.080 4.527 -0.000 0.000 0.317 41 F C 0.455 176.247 175.800 -0.013 0.000 1.104 41 F CA -0.617 57.374 58.000 -0.016 0.000 0.913 41 F CB 2.309 41.299 39.000 -0.018 0.000 1.170 41 F HN 0.373 nan 8.300 nan 0.000 0.450 42 T N -0.632 114.011 114.554 0.149 0.000 2.926 42 T HA 0.992 5.342 4.350 -0.000 0.000 0.289 42 T C -0.325 174.422 174.700 0.080 0.000 1.054 42 T CA -0.930 61.220 62.100 0.083 0.000 1.015 42 T CB 2.050 70.941 68.868 0.038 0.000 1.167 42 T HN 1.031 nan 8.240 nan 0.000 0.526 43 G N -0.617 108.216 108.800 0.055 0.000 2.523 43 G HA2 0.545 4.505 3.960 -0.000 0.000 0.291 43 G HA3 0.545 4.505 3.960 -0.000 0.000 0.291 43 G C -1.986 172.940 174.900 0.043 0.000 1.450 43 G CA -0.610 44.517 45.100 0.044 0.000 0.790 43 G HN 0.863 nan 8.290 nan 0.000 0.496 44 V N 1.300 121.240 119.914 0.043 0.000 2.864 44 V HA 0.508 4.628 4.120 -0.000 0.000 0.314 44 V C 0.097 176.256 176.094 0.109 0.000 1.073 44 V CA -1.168 61.175 62.300 0.071 0.000 0.956 44 V CB 1.999 33.856 31.823 0.057 0.000 1.023 44 V HN 1.024 nan 8.190 nan 0.000 0.435 45 N N 2.068 120.855 118.700 0.145 0.000 2.326 45 N HA 0.186 4.926 4.740 -0.000 0.000 0.239 45 N C -0.875 174.790 175.510 0.258 0.000 1.301 45 N CA -0.107 53.041 53.050 0.163 0.000 0.909 45 N CB 1.449 40.026 38.487 0.150 0.000 1.156 45 N HN 0.313 nan 8.380 nan 0.000 0.462 46 V N 1.434 121.469 119.914 0.201 0.000 2.380 46 V HA 0.117 4.237 4.120 -0.000 0.000 0.272 46 V C -0.890 175.288 176.094 0.139 0.000 1.011 46 V CA -0.841 61.596 62.300 0.227 0.000 0.826 46 V CB -0.309 31.626 31.823 0.188 0.000 1.040 46 V HN 0.652 nan 8.190 nan 0.000 0.441 47 Y N 4.666 124.978 120.300 0.019 0.000 2.526 47 Y HA 0.384 4.934 4.550 -0.000 0.000 0.330 47 Y C 0.186 176.137 175.900 0.085 0.000 1.156 47 Y CA 0.783 58.895 58.100 0.021 0.000 1.419 47 Y CB 0.155 38.596 38.460 -0.032 0.000 1.250 47 Y HN 0.690 nan 8.280 nan 0.000 0.540 48 H N 6.830 125.556 119.070 -0.572 0.000 3.112 48 H HA 0.032 4.588 4.556 -0.000 0.000 0.347 48 H C -0.027 175.031 175.328 -0.450 0.000 1.188 48 H CA -0.473 55.364 56.048 -0.352 0.000 1.240 48 H CB 0.776 30.393 29.762 -0.241 0.000 1.920 48 H HN 0.719 nan 8.280 nan 0.000 0.535 49 F N 2.057 121.650 119.950 -0.594 0.000 2.250 49 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 49 F C 1.880 177.615 175.800 -0.109 0.000 1.077 49 F CA 1.359 59.175 58.000 -0.307 0.000 1.348 49 F CB -0.634 38.229 39.000 -0.228 0.000 1.040 49 F HN 0.393 nan 8.300 nan 0.000 0.509 50 T N -2.555 111.665 114.554 -0.556 0.000 3.160 50 T HA 0.365 4.715 4.350 -0.000 0.000 0.257 50 T C 1.365 175.979 174.700 -0.143 0.000 1.147 50 T CA 0.381 62.289 62.100 -0.318 0.000 1.064 50 T CB -0.651 68.011 68.868 -0.344 0.000 0.949 50 T HN 1.133 nan 8.240 nan 0.000 0.526 51 G N 0.380 109.098 108.800 -0.137 0.000 2.427 51 G HA2 0.119 4.079 3.960 -0.000 0.000 0.193 51 G HA3 0.119 4.079 3.960 -0.000 0.000 0.193 51 G C 0.215 175.049 174.900 -0.110 0.000 1.086 51 G CA -0.510 44.522 45.100 -0.115 0.000 0.818 51 G HN 0.876 nan 8.290 nan 0.000 0.490 52 G N 0.652 109.376 108.800 -0.127 0.000 2.491 52 G HA2 0.534 4.494 3.960 -0.000 0.000 0.238 52 G HA3 0.534 4.494 3.960 -0.000 0.000 0.238 52 G C -1.162 173.704 174.900 -0.058 0.000 1.277 52 G CA -0.226 44.827 45.100 -0.078 0.000 0.851 52 G HN 0.364 nan 8.290 nan 0.000 0.573 53 P HA 0.165 nan 4.420 nan 0.000 0.271 53 P C 0.284 177.600 177.300 0.027 0.000 1.216 53 P CA -0.451 62.649 63.100 0.001 0.000 0.776 53 P CB 0.781 32.488 31.700 0.011 0.000 0.881 54 C N 1.902 121.218 119.300 0.028 0.000 2.705 54 C HA 0.222 4.682 4.460 -0.000 0.000 0.382 54 C C 2.552 177.577 174.990 0.057 0.000 1.322 54 C CA 0.542 59.590 59.018 0.050 0.000 2.290 54 C CB -0.342 27.424 27.740 0.044 0.000 2.650 54 C HN 0.762 nan 8.230 nan 0.000 0.695 55 A N 0.994 123.854 122.820 0.068 0.000 1.917 55 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 55 A C 1.905 179.519 177.584 0.051 0.000 1.182 55 A CA 2.247 54.323 52.037 0.065 0.000 0.633 55 A CB -0.600 18.440 19.000 0.066 0.000 0.819 55 A HN 0.950 nan 8.150 nan 0.000 0.448 56 E N 0.078 120.306 120.200 0.047 0.000 2.085 56 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 56 E C 1.910 178.534 176.600 0.040 0.000 0.994 56 E CA 1.385 57.810 56.400 0.042 0.000 0.801 56 E CB -0.333 29.392 29.700 0.041 0.000 0.743 56 E HN 0.675 nan 8.360 nan 0.000 0.453 57 L N -0.083 121.162 121.223 0.037 0.000 2.156 57 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 57 L C 2.240 179.124 176.870 0.024 0.000 1.095 57 L CA 0.490 55.348 54.840 0.030 0.000 0.770 57 L CB -0.430 41.642 42.059 0.022 0.000 0.914 57 L HN 0.072 nan 8.230 nan 0.000 0.439 58 V N -0.344 119.587 119.914 0.029 0.000 2.343 58 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 58 V C 2.513 178.620 176.094 0.022 0.000 1.051 58 V CA 1.423 63.738 62.300 0.026 0.000 1.036 58 V CB -0.261 31.584 31.823 0.037 0.000 0.654 58 V HN 0.193 nan 8.190 nan 0.000 0.451 59 V N -0.549 119.384 119.914 0.032 0.000 2.295 59 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 59 V C 2.385 178.475 176.094 -0.007 0.000 1.049 59 V CA 1.780 64.102 62.300 0.037 0.000 1.024 59 V CB -0.556 31.299 31.823 0.054 0.000 0.648 59 V HN 0.394 nan 8.190 nan 0.000 0.447 60 L N 0.948 122.174 121.223 0.005 0.000 2.042 60 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 60 L C 2.490 179.344 176.870 -0.026 0.000 1.076 60 L CA 2.408 57.256 54.840 0.013 0.000 0.749 60 L CB -1.405 40.697 42.059 0.071 0.000 0.893 60 L HN 0.375 nan 8.230 nan 0.000 0.432 61 G N -2.607 106.178 108.800 -0.026 0.000 2.421 61 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 61 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 61 G C 1.544 176.400 174.900 -0.073 0.000 1.143 61 G CA 1.026 46.101 45.100 -0.040 0.000 0.784 61 G HN 0.366 nan 8.290 nan 0.000 0.541 62 T N 1.692 116.203 114.554 -0.073 0.000 2.708 62 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 62 T C 2.824 177.355 174.700 -0.282 0.000 1.037 62 T CA 1.472 63.523 62.100 -0.082 0.000 1.146 62 T CB -0.316 68.563 68.868 0.018 0.000 0.865 62 T HN 0.342 nan 8.240 nan 0.000 0.435 63 A N 1.439 123.965 122.820 -0.491 0.000 1.898 63 A HA 0.211 4.531 4.320 -0.000 0.000 0.216 63 A C 2.652 179.918 177.584 -0.530 0.000 1.181 63 A CA 1.736 53.153 52.037 -1.034 0.000 0.620 63 A CB -1.107 17.429 19.000 -0.774 0.000 0.819 63 A HN 0.494 nan 8.150 nan 0.000 0.442 64 A N -0.021 122.645 122.820 -0.257 0.000 1.908 64 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 64 A C 2.454 179.966 177.584 -0.120 0.000 1.181 64 A CA 2.078 54.034 52.037 -0.135 0.000 0.627 64 A CB -0.980 17.977 19.000 -0.072 0.000 0.818 64 A HN 1.114 nan 8.150 nan 0.000 0.445 65 A N -0.692 122.056 122.820 -0.120 0.000 2.070 65 A HA 0.259 4.579 4.320 -0.000 0.000 0.220 65 A C 2.079 179.629 177.584 -0.056 0.000 1.159 65 A CA 1.702 53.697 52.037 -0.069 0.000 0.656 65 A CB -0.558 18.414 19.000 -0.047 0.000 0.800 65 A HN 1.116 nan 8.150 nan 0.000 0.453 66 A N -1.829 120.928 122.820 -0.106 0.000 2.345 66 A HA 0.560 4.880 4.320 -0.000 0.000 0.225 66 A C 1.270 178.841 177.584 -0.021 0.000 1.243 66 A CA 0.932 52.955 52.037 -0.023 0.000 0.875 66 A CB -0.846 18.202 19.000 0.080 0.000 0.929 66 A HN 1.921 nan 8.150 nan 0.000 0.502 67 A N -1.446 121.339 122.820 -0.059 0.000 2.745 67 A HA -0.083 4.237 4.320 -0.000 0.000 0.296 67 A C 1.573 179.147 177.584 -0.017 0.000 1.500 67 A CA 1.236 53.254 52.037 -0.032 0.000 0.766 67 A CB -1.997 17.002 19.000 -0.003 0.000 1.030 67 A HN 1.865 nan 8.150 nan 0.000 0.489 68 A N -0.857 121.914 122.820 -0.082 0.000 2.067 68 A HA 0.424 4.744 4.320 -0.000 0.000 0.219 68 A C 2.634 180.234 177.584 0.027 0.000 1.158 68 A CA 1.917 53.941 52.037 -0.023 0.000 0.661 68 A CB -0.825 18.031 19.000 -0.240 0.000 0.801 68 A HN 2.923 nan 8.150 nan 0.000 0.452 69 G N -0.128 108.685 108.800 0.023 0.000 2.550 69 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.277 69 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.277 69 G C -0.090 174.885 174.900 0.126 0.000 1.190 69 G CA 0.076 45.214 45.100 0.064 0.000 0.971 69 G HN 0.723 nan 8.290 nan 0.000 0.559 70 N N 0.624 119.393 118.700 0.115 0.000 2.483 70 N HA 0.386 5.126 4.740 -0.000 0.000 0.264 70 N C 0.052 175.557 175.510 -0.007 0.000 1.197 70 N CA -0.161 52.974 53.050 0.142 0.000 0.927 70 N CB 0.479 39.027 38.487 0.102 0.000 1.065 70 N HN 0.427 nan 8.380 nan 0.000 0.461 71 L N 1.733 122.806 121.223 -0.250 0.000 2.295 71 L HA 0.258 4.598 4.340 -0.000 0.000 0.285 71 L C 1.583 178.368 176.870 -0.141 0.000 1.035 71 L CA -0.360 54.304 54.840 -0.293 0.000 0.806 71 L CB 1.537 43.243 42.059 -0.589 0.000 1.214 71 L HN 0.716 nan 8.230 nan 0.000 0.426 72 T N -2.481 112.039 114.554 -0.056 0.000 2.990 72 T HA 0.109 4.459 4.350 -0.000 0.000 0.249 72 T C 0.336 175.029 174.700 -0.011 0.000 1.039 72 T CA -0.178 61.912 62.100 -0.016 0.000 1.036 72 T CB 0.283 69.152 68.868 0.001 0.000 0.994 72 T HN 0.508 nan 8.240 nan 0.000 0.489 73 C N 0.272 119.561 119.300 -0.018 0.000 2.985 73 C HA 0.847 5.307 4.460 -0.000 0.000 0.314 73 C C -1.573 173.413 174.990 -0.008 0.000 1.215 73 C CA -1.111 57.903 59.018 -0.007 0.000 1.414 73 C CB 1.009 28.749 27.740 -0.001 0.000 1.842 73 C HN 0.689 nan 8.230 nan 0.000 0.477 74 I N 3.872 124.442 120.570 0.001 0.000 2.913 74 I HA 0.831 5.001 4.170 -0.000 0.000 0.302 74 I C -1.448 174.678 176.117 0.014 0.000 1.246 74 I CA -0.401 60.904 61.300 0.008 0.000 1.010 74 I CB 2.089 40.093 38.000 0.006 0.000 1.259 74 I HN 0.574 nan 8.210 nan 0.000 0.434 75 V N 5.524 125.449 119.914 0.018 0.000 3.087 75 V HA 0.919 5.039 4.120 -0.000 0.000 0.306 75 V C -1.208 174.901 176.094 0.025 0.000 1.187 75 V CA -0.147 62.165 62.300 0.020 0.000 0.999 75 V CB 2.085 33.917 31.823 0.015 0.000 1.049 75 V HN 0.900 nan 8.190 nan 0.000 0.431 76 A N 6.200 129.036 122.820 0.026 0.000 2.342 76 A HA 0.907 5.227 4.320 -0.000 0.000 0.323 76 A C -1.251 176.350 177.584 0.028 0.000 1.125 76 A CA -0.580 51.476 52.037 0.031 0.000 0.785 76 A CB 1.189 20.210 19.000 0.036 0.000 1.221 76 A HN 0.634 nan 8.150 nan 0.000 0.463 77 I N 2.362 122.951 120.570 0.030 0.000 2.436 77 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 77 I C 0.863 176.999 176.117 0.032 0.000 1.010 77 I CA -0.303 61.013 61.300 0.027 0.000 1.098 77 I CB 0.984 38.997 38.000 0.022 0.000 1.266 77 I HN 0.767 nan 8.210 nan 0.000 0.434 78 G N 5.318 114.136 108.800 0.029 0.000 2.503 78 G HA2 0.258 4.218 3.960 -0.000 0.000 0.257 78 G HA3 0.258 4.218 3.960 -0.000 0.000 0.257 78 G C 0.324 175.241 174.900 0.028 0.000 1.214 78 G CA -0.408 44.710 45.100 0.031 0.000 0.839 78 G HN 0.746 nan 8.290 nan 0.000 0.559 79 N N -0.301 118.418 118.700 0.031 0.000 2.263 79 N HA 0.006 4.746 4.740 -0.000 0.000 0.239 79 N C 0.244 175.765 175.510 0.018 0.000 1.317 79 N CA 0.191 53.257 53.050 0.027 0.000 0.909 79 N CB 0.006 38.513 38.487 0.033 0.000 1.171 79 N HN 0.767 nan 8.380 nan 0.000 0.492 80 E N -1.444 118.765 120.200 0.016 0.000 2.297 80 E HA -0.274 4.076 4.350 -0.000 0.000 0.228 80 E C -0.784 175.821 176.600 0.010 0.000 1.213 80 E CA 0.521 56.927 56.400 0.011 0.000 0.712 80 E CB -1.822 27.882 29.700 0.007 0.000 1.202 80 E HN 0.664 nan 8.360 nan 0.000 0.376 81 N N -1.065 117.642 118.700 0.011 0.000 2.721 81 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 81 N C 0.582 176.098 175.510 0.010 0.000 1.072 81 N CA 1.532 54.588 53.050 0.010 0.000 0.710 81 N CB -0.744 37.747 38.487 0.008 0.000 0.993 81 N HN 0.520 nan 8.380 nan 0.000 0.547 82 R N 0.389 120.896 120.500 0.012 0.000 2.236 82 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 82 R C 1.691 177.999 176.300 0.013 0.000 1.036 82 R CA 0.812 56.920 56.100 0.012 0.000 1.001 82 R CB -0.035 30.274 30.300 0.014 0.000 0.896 82 R HN 0.494 nan 8.270 nan 0.000 0.464 83 G N 1.398 110.206 108.800 0.014 0.000 2.598 83 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 83 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 83 G C -0.055 174.854 174.900 0.016 0.000 1.302 83 G CA -0.472 44.636 45.100 0.013 0.000 0.903 83 G HN 0.173 nan 8.290 nan 0.000 0.575 84 I N 0.899 121.477 120.570 0.015 0.000 2.683 84 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 84 I C 0.626 176.754 176.117 0.018 0.000 1.175 84 I CA 0.351 61.661 61.300 0.016 0.000 1.429 84 I CB 0.231 38.240 38.000 0.014 0.000 1.371 84 I HN 0.351 nan 8.210 nan 0.000 0.569 85 L N 5.866 127.102 121.223 0.022 0.000 2.356 85 L HA 0.367 4.707 4.340 -0.000 0.000 0.277 85 L C 0.070 176.955 176.870 0.025 0.000 0.996 85 L CA -0.532 54.322 54.840 0.024 0.000 0.822 85 L CB 1.748 43.825 42.059 0.029 0.000 1.256 85 L HN 0.520 nan 8.230 nan 0.000 0.413 86 S N 3.701 119.415 115.700 0.023 0.000 2.562 86 S HA 0.188 4.658 4.470 -0.000 0.000 0.281 86 S C -2.059 172.557 174.600 0.027 0.000 1.333 86 S CA -0.744 57.470 58.200 0.023 0.000 1.052 86 S CB 0.285 63.498 63.200 0.021 0.000 0.884 86 S HN 0.410 nan 8.310 nan 0.000 0.506 87 P HA 0.122 nan 4.420 nan 0.000 0.268 87 P C 0.383 177.701 177.300 0.030 0.000 1.205 87 P CA -0.511 62.608 63.100 0.031 0.000 0.771 87 P CB -0.054 31.665 31.700 0.032 0.000 0.858 88 C N 0.937 120.256 119.300 0.032 0.000 2.705 88 C HA 0.406 4.866 4.460 -0.000 0.000 0.348 88 C C 2.364 177.370 174.990 0.027 0.000 1.386 88 C CA 0.403 59.438 59.018 0.029 0.000 2.361 88 C CB -0.856 26.903 27.740 0.031 0.000 2.486 88 C HN 0.746 nan 8.230 nan 0.000 0.728 89 G N 0.222 109.036 108.800 0.023 0.000 2.422 89 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 89 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 89 G C 1.566 176.480 174.900 0.022 0.000 1.146 89 G CA 1.070 46.183 45.100 0.023 0.000 0.769 89 G HN 0.979 nan 8.290 nan 0.000 0.547 90 K N -0.307 120.103 120.400 0.017 0.000 2.002 90 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 90 K C 2.531 179.145 176.600 0.023 0.000 1.048 90 K CA 1.620 57.915 56.287 0.015 0.000 0.930 90 K CB -0.504 32.000 32.500 0.006 0.000 0.714 90 K HN 0.295 nan 8.250 nan 0.000 0.438 91 C N 0.793 120.108 119.300 0.026 0.000 2.429 91 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 91 C C 2.598 177.611 174.990 0.039 0.000 1.262 91 C CA 0.773 59.811 59.018 0.033 0.000 1.733 91 C CB -0.980 26.781 27.740 0.035 0.000 2.010 91 C HN 0.528 nan 8.230 nan 0.000 0.483 92 R N 0.291 120.813 120.500 0.037 0.000 2.091 92 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 92 R C 2.261 178.587 176.300 0.045 0.000 1.136 92 R CA 1.777 57.901 56.100 0.040 0.000 0.959 92 R CB -0.420 29.902 30.300 0.036 0.000 0.856 92 R HN 0.482 nan 8.270 nan 0.000 0.437 93 Q N 0.613 120.440 119.800 0.045 0.000 2.050 93 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 93 Q C 2.006 178.035 176.000 0.049 0.000 0.980 93 Q CA 1.643 57.480 55.803 0.056 0.000 0.840 93 Q CB -0.076 28.698 28.738 0.060 0.000 0.898 93 Q HN 0.152 nan 8.270 nan 0.000 0.424 94 V N 0.418 120.356 119.914 0.040 0.000 2.358 94 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 94 V C 2.306 178.424 176.094 0.041 0.000 1.047 94 V CA 1.610 63.929 62.300 0.033 0.000 1.035 94 V CB -0.634 31.206 31.823 0.029 0.000 0.658 94 V HN 0.353 nan 8.190 nan 0.000 0.452 95 L N -0.741 120.519 121.223 0.061 0.000 2.017 95 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 95 L C 2.499 179.414 176.870 0.075 0.000 1.073 95 L CA 1.333 56.229 54.840 0.093 0.000 0.745 95 L CB -0.634 41.474 42.059 0.081 0.000 0.894 95 L HN 0.341 nan 8.230 nan 0.000 0.432 96 L N 0.035 121.289 121.223 0.050 0.000 2.012 96 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 96 L C 2.032 178.909 176.870 0.012 0.000 1.073 96 L CA 1.986 56.847 54.840 0.035 0.000 0.748 96 L CB -0.710 41.369 42.059 0.033 0.000 0.891 96 L HN 0.220 nan 8.230 nan 0.000 0.431 97 D N -0.887 119.516 120.400 0.004 0.000 2.149 97 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 97 D C 2.249 178.508 176.300 -0.068 0.000 0.972 97 D CA 1.486 55.472 54.000 -0.023 0.000 0.835 97 D CB 0.021 40.818 40.800 -0.005 0.000 0.966 97 D HN 0.385 nan 8.370 nan 0.000 0.476 98 L N -0.717 120.444 121.223 -0.103 0.000 2.408 98 L HA 0.078 4.418 4.340 -0.000 0.000 0.215 98 L C 0.445 177.006 176.870 -0.514 0.000 1.081 98 L CA 0.546 55.218 54.840 -0.280 0.000 0.840 98 L CB 0.329 42.214 42.059 -0.290 0.000 1.002 98 L HN 0.041 nan 8.230 nan 0.000 0.468 99 H N -0.143 118.926 119.070 -0.002 0.000 2.439 99 H HA 0.200 4.756 4.556 -0.000 0.000 0.228 99 H C -1.825 173.505 175.328 0.003 0.000 1.423 99 H CA -1.406 54.641 56.048 -0.000 0.000 1.386 99 H CB 0.743 30.506 29.762 0.002 0.000 1.641 99 H HN -0.011 nan 8.280 nan 0.000 0.508 100 P HA -0.100 nan 4.420 nan 0.000 0.221 100 P C 1.617 178.947 177.300 0.049 0.000 1.145 100 P CA 1.004 64.129 63.100 0.042 0.000 0.795 100 P CB 0.056 31.763 31.700 0.012 0.000 0.775 101 G N -0.732 108.106 108.800 0.063 0.000 2.920 101 G HA2 0.017 3.977 3.960 -0.000 0.000 0.208 101 G HA3 0.017 3.977 3.960 -0.000 0.000 0.208 101 G C 0.627 175.555 174.900 0.047 0.000 1.159 101 G CA -0.261 44.869 45.100 0.049 0.000 0.784 101 G HN 0.287 nan 8.290 nan 0.000 0.535 102 I N 0.454 121.061 120.570 0.061 0.000 2.720 102 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 102 I C -0.180 175.954 176.117 0.029 0.000 1.090 102 I CA -0.354 60.970 61.300 0.040 0.000 1.384 102 I CB 0.862 38.889 38.000 0.046 0.000 1.420 102 I HN -0.095 nan 8.210 nan 0.000 0.575 103 K N 5.686 126.097 120.400 0.018 0.000 2.207 103 K HA 0.679 4.999 4.320 -0.000 0.000 0.255 103 K C -1.089 175.520 176.600 0.015 0.000 0.941 103 K CA -0.799 55.498 56.287 0.017 0.000 0.825 103 K CB 1.939 34.447 32.500 0.013 0.000 1.119 103 K HN 0.616 nan 8.250 nan 0.000 0.430 104 A N 3.217 126.048 122.820 0.018 0.000 2.317 104 A HA 0.522 4.842 4.320 -0.000 0.000 0.327 104 A C -0.296 177.297 177.584 0.015 0.000 1.178 104 A CA -0.803 51.245 52.037 0.017 0.000 0.817 104 A CB 0.310 19.323 19.000 0.022 0.000 1.189 104 A HN 0.726 nan 8.150 nan 0.000 0.489 105 I N 2.838 123.417 120.570 0.014 0.000 2.396 105 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 105 I C 0.167 176.293 176.117 0.014 0.000 1.056 105 I CA -0.091 61.216 61.300 0.013 0.000 1.365 105 I CB 0.898 38.905 38.000 0.011 0.000 1.407 105 I HN 0.547 nan 8.210 nan 0.000 0.509 106 V N 2.954 122.876 119.914 0.014 0.000 3.141 106 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 106 V C -0.537 175.564 176.094 0.012 0.000 1.157 106 V CA -1.259 61.050 62.300 0.014 0.000 1.041 106 V CB 1.882 33.714 31.823 0.015 0.000 1.071 106 V HN 0.554 nan 8.190 nan 0.000 0.441 107 K N 1.832 122.239 120.400 0.012 0.000 2.205 107 K HA 0.419 4.739 4.320 -0.000 0.000 0.279 107 K C -0.464 176.141 176.600 0.010 0.000 1.027 107 K CA -0.363 55.930 56.287 0.010 0.000 0.932 107 K CB 0.706 33.212 32.500 0.010 0.000 1.032 107 K HN 0.994 nan 8.250 nan 0.000 0.466 108 D N 0.414 120.819 120.400 0.008 0.000 2.478 108 D HA 0.048 4.688 4.640 -0.000 0.000 0.274 108 D C 0.546 176.851 176.300 0.007 0.000 1.234 108 D CA -0.492 53.513 54.000 0.008 0.000 1.069 108 D CB 0.360 41.165 40.800 0.007 0.000 1.113 108 D HN 0.202 nan 8.370 nan 0.000 0.571 109 S N -1.120 114.584 115.700 0.007 0.000 2.419 109 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 109 S C 0.754 175.357 174.600 0.006 0.000 1.019 109 S CA 1.148 59.352 58.200 0.006 0.000 0.982 109 S CB -0.338 62.866 63.200 0.006 0.000 0.789 109 S HN 0.452 nan 8.310 nan 0.000 0.490 110 D N -0.225 120.178 120.400 0.005 0.000 2.340 110 D HA 0.232 4.872 4.640 -0.000 0.000 0.217 110 D C 1.316 177.619 176.300 0.005 0.000 1.081 110 D CA 0.592 54.595 54.000 0.005 0.000 0.842 110 D CB 0.272 41.075 40.800 0.004 0.000 0.934 110 D HN 0.459 nan 8.370 nan 0.000 0.511 111 G N 1.341 110.144 108.800 0.006 0.000 2.143 111 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 111 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 111 G C 0.194 175.098 174.900 0.006 0.000 0.991 111 G CA -0.129 44.974 45.100 0.006 0.000 0.689 111 G HN 0.165 nan 8.290 nan 0.000 0.522 112 Q N 0.509 120.313 119.800 0.006 0.000 2.241 112 Q HA 0.439 4.779 4.340 -0.000 0.000 0.254 112 Q C -2.303 173.701 176.000 0.006 0.000 0.917 112 Q CA -2.323 53.483 55.803 0.006 0.000 0.919 112 Q CB 1.727 30.468 28.738 0.005 0.000 1.237 112 Q HN 0.284 nan 8.270 nan 0.000 0.434 113 P HA -0.010 nan 4.420 nan 0.000 0.264 113 P C -0.363 176.941 177.300 0.007 0.000 1.193 113 P CA 0.264 63.368 63.100 0.007 0.000 0.763 113 P CB 0.665 32.369 31.700 0.006 0.000 0.810 114 T N 1.436 115.995 114.554 0.008 0.000 2.952 114 T HA 0.593 4.943 4.350 -0.000 0.000 0.305 114 T C -1.139 173.566 174.700 0.009 0.000 1.064 114 T CA -0.597 61.507 62.100 0.008 0.000 1.008 114 T CB 0.740 69.613 68.868 0.008 0.000 1.078 114 T HN 0.329 nan 8.240 nan 0.000 0.459 115 A N 3.622 126.447 122.820 0.008 0.000 2.302 115 A HA 0.671 4.991 4.320 -0.000 0.000 0.295 115 A C -0.020 177.570 177.584 0.010 0.000 1.235 115 A CA -0.530 51.513 52.037 0.009 0.000 0.876 115 A CB 0.313 19.318 19.000 0.008 0.000 1.133 115 A HN 0.895 nan 8.150 nan 0.000 0.533 116 V N 3.439 123.360 119.914 0.012 0.000 2.555 116 V HA 0.738 4.858 4.120 -0.000 0.000 0.302 116 V C 0.758 176.861 176.094 0.016 0.000 1.038 116 V CA 0.083 62.391 62.300 0.013 0.000 0.887 116 V CB 1.477 33.308 31.823 0.014 0.000 0.991 116 V HN 1.227 nan 8.190 nan 0.000 0.434 117 G N 4.544 113.353 108.800 0.016 0.000 2.353 117 G HA2 0.175 4.135 3.960 -0.000 0.000 0.239 117 G HA3 0.175 4.135 3.960 -0.000 0.000 0.239 117 G C 0.653 175.565 174.900 0.021 0.000 1.295 117 G CA 0.280 45.391 45.100 0.018 0.000 0.884 117 G HN 0.954 nan 8.290 nan 0.000 0.537 118 I N 1.749 122.335 120.570 0.026 0.000 2.264 118 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 118 I C 2.732 178.865 176.117 0.026 0.000 1.111 118 I CA 1.378 62.695 61.300 0.029 0.000 1.382 118 I CB -0.054 37.969 38.000 0.039 0.000 1.060 118 I HN 0.622 nan 8.210 nan 0.000 0.418 119 R N 0.235 120.748 120.500 0.022 0.000 2.120 119 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 119 R C 1.922 178.233 176.300 0.018 0.000 1.123 119 R CA 1.358 57.469 56.100 0.019 0.000 0.975 119 R CB -0.404 29.904 30.300 0.013 0.000 0.866 119 R HN 0.413 nan 8.270 nan 0.000 0.446 120 E N 0.763 120.974 120.200 0.017 0.000 2.204 120 E HA -0.127 4.222 4.350 -0.000 0.000 0.194 120 E C 1.879 178.490 176.600 0.018 0.000 0.989 120 E CA 0.844 57.254 56.400 0.016 0.000 0.824 120 E CB -0.080 29.628 29.700 0.015 0.000 0.756 120 E HN 0.402 nan 8.360 nan 0.000 0.477 121 L N -0.263 120.972 121.223 0.021 0.000 2.492 121 L HA 0.031 4.371 4.340 -0.000 0.000 0.223 121 L C 0.522 177.408 176.870 0.026 0.000 1.132 121 L CA 0.071 54.925 54.840 0.023 0.000 0.850 121 L CB 0.259 42.333 42.059 0.024 0.000 0.966 121 L HN 0.001 nan 8.230 nan 0.000 0.454 122 L N 1.243 122.482 121.223 0.027 0.000 2.529 122 L HA 0.405 4.745 4.340 -0.000 0.000 0.246 122 L C -2.268 174.620 176.870 0.030 0.000 1.394 122 L CA -1.934 52.925 54.840 0.032 0.000 0.906 122 L CB 0.606 42.689 42.059 0.040 0.000 1.170 122 L HN -0.200 nan 8.230 nan 0.000 0.501 123 P HA 0.134 nan 4.420 nan 0.000 0.269 123 P C 0.243 177.559 177.300 0.027 0.000 1.215 123 P CA 0.269 63.383 63.100 0.023 0.000 0.780 123 P CB 0.535 32.246 31.700 0.019 0.000 0.898 124 S N -0.712 115.002 115.700 0.023 0.000 3.491 124 S HA -0.154 4.316 4.470 -0.000 0.000 0.371 124 S C 0.947 175.571 174.600 0.041 0.000 0.980 124 S CA 0.758 58.974 58.200 0.027 0.000 1.204 124 S CB -2.121 61.096 63.200 0.028 0.000 0.915 124 S HN 1.004 nan 8.310 nan 0.000 0.482 125 G N 0.127 108.949 108.800 0.036 0.000 2.406 125 G HA2 0.390 4.350 3.960 -0.000 0.000 0.251 125 G HA3 0.390 4.350 3.960 -0.000 0.000 0.251 125 G C -0.108 174.832 174.900 0.067 0.000 1.271 125 G CA -0.484 44.649 45.100 0.056 0.000 0.859 125 G HN 0.439 nan 8.290 nan 0.000 0.540 126 Y N 0.000 120.301 120.300 0.002 0.000 2.660 126 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 126 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 126 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758