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 2c9d_1_E DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.584 177.584 -0.000 0.000 1.274 15 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 15 A CB 0.000 19.002 19.000 0.003 0.000 0.831 16 S N -0.814 114.884 115.700 -0.003 0.000 2.507 16 S HA 0.108 4.577 4.470 -0.001 0.000 0.235 16 S C 1.543 176.141 174.600 -0.003 0.000 0.988 16 S CA 1.616 59.815 58.200 -0.002 0.000 0.944 16 S CB -0.197 63.001 63.200 -0.003 0.000 0.762 16 S HN 1.222 nan 8.310 nan 0.000 0.526 17 G N 0.629 109.424 108.800 -0.007 0.000 2.887 17 G HA2 0.350 4.309 3.960 -0.001 0.000 0.211 17 G HA3 0.350 4.309 3.960 -0.001 0.000 0.211 17 G C 0.228 175.124 174.900 -0.006 0.000 1.152 17 G CA -0.040 45.054 45.100 -0.010 0.000 0.769 17 G HN 0.430 nan 8.290 nan 0.000 0.541 18 V N 1.067 120.982 119.914 0.002 0.000 2.686 18 V HA 0.283 4.402 4.120 -0.001 0.000 0.295 18 V C 0.200 176.309 176.094 0.025 0.000 1.055 18 V CA -0.458 61.849 62.300 0.012 0.000 1.050 18 V CB 1.073 32.906 31.823 0.017 0.000 0.984 18 V HN 0.212 nan 8.190 nan 0.000 0.482 19 R N 3.631 124.152 120.500 0.035 0.000 2.215 19 R HA 0.502 4.841 4.340 -0.001 0.000 0.337 19 R C -0.888 175.525 176.300 0.188 0.000 1.010 19 R CA -0.624 55.517 56.100 0.068 0.000 0.871 19 R CB 0.991 31.270 30.300 -0.035 0.000 1.134 19 R HN 0.523 nan 8.270 nan 0.000 0.477 20 L N 2.258 123.592 121.223 0.184 0.000 2.322 20 L HA 0.670 5.010 4.340 -0.001 0.000 0.279 20 L C -0.743 176.174 176.870 0.077 0.000 1.036 20 L CA -0.192 54.723 54.840 0.125 0.000 0.807 20 L CB 1.676 43.767 42.059 0.054 0.000 1.226 20 L HN 0.714 nan 8.230 nan 0.000 0.433 21 A N 5.757 128.496 122.820 -0.135 0.000 2.414 21 A HA 0.826 5.146 4.320 -0.001 0.000 0.306 21 A C -1.189 176.297 177.584 -0.164 0.000 1.054 21 A CA -0.485 51.351 52.037 -0.335 0.000 0.724 21 A CB 1.049 19.539 19.000 -0.851 0.000 1.267 21 A HN 0.628 nan 8.150 nan 0.000 0.418 22 I N 1.975 122.474 120.570 -0.120 0.000 2.447 22 I HA 0.458 4.628 4.170 -0.001 0.000 0.287 22 I C -0.821 175.264 176.117 -0.053 0.000 1.023 22 I CA -0.936 60.326 61.300 -0.064 0.000 1.083 22 I CB 1.949 39.930 38.000 -0.032 0.000 1.245 22 I HN 0.401 nan 8.210 nan 0.000 0.434 23 V N 6.385 126.275 119.914 -0.040 0.000 2.409 23 V HA 0.891 5.010 4.120 -0.001 0.000 0.291 23 V C -0.506 175.585 176.094 -0.004 0.000 1.020 23 V CA -0.048 62.237 62.300 -0.023 0.000 0.848 23 V CB 1.452 33.258 31.823 -0.027 0.000 0.990 23 V HN 0.821 nan 8.190 nan 0.000 0.430 24 A N 4.689 127.513 122.820 0.008 0.000 2.393 24 A HA 0.799 5.119 4.320 -0.001 0.000 0.306 24 A C -0.232 177.374 177.584 0.038 0.000 1.050 24 A CA -0.375 51.676 52.037 0.024 0.000 0.724 24 A CB 1.995 21.010 19.000 0.026 0.000 1.248 24 A HN 1.051 nan 8.150 nan 0.000 0.424 25 S N 0.616 116.349 115.700 0.055 0.000 2.603 25 S HA 0.414 4.884 4.470 -0.001 0.000 0.268 25 S C 1.050 175.712 174.600 0.104 0.000 1.317 25 S CA 0.134 58.383 58.200 0.081 0.000 1.012 25 S CB 0.861 64.114 63.200 0.089 0.000 0.926 25 S HN 0.720 nan 8.310 nan 0.000 0.539 26 S N 2.045 117.819 115.700 0.122 0.000 2.497 26 S HA 0.129 4.598 4.470 -0.001 0.000 0.221 26 S C 0.181 174.852 174.600 0.117 0.000 1.037 26 S CA -0.564 57.695 58.200 0.098 0.000 0.920 26 S CB -0.134 63.100 63.200 0.057 0.000 0.800 26 S HN 0.822 nan 8.310 nan 0.000 0.505 27 W N 5.244 126.512 121.300 -0.055 0.000 2.493 27 W HA -0.099 4.561 4.660 0.001 0.000 0.337 27 W C -0.336 176.103 176.519 -0.133 0.000 1.234 27 W CA 1.186 58.431 57.345 -0.166 0.000 1.286 27 W CB -0.399 28.956 29.460 -0.175 0.000 1.188 27 W HN 0.486 nan 8.180 nan 0.000 0.564 28 H N 2.686 121.797 119.070 0.068 0.000 2.905 28 H HA -0.149 4.406 4.556 -0.001 0.000 0.331 28 H C 1.190 176.554 175.328 0.060 0.000 1.078 28 H CA 0.929 57.023 56.048 0.077 0.000 1.084 28 H CB -1.584 28.286 29.762 0.180 0.000 1.617 28 H HN 0.663 nan 8.280 nan 0.000 0.383 29 G N 1.882 110.733 108.800 0.086 0.000 2.402 29 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 29 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 29 G C 1.771 176.707 174.900 0.060 0.000 1.162 29 G CA 0.676 45.810 45.100 0.056 0.000 0.777 29 G HN 0.309 nan 8.290 nan 0.000 0.539 30 K N 0.373 120.807 120.400 0.057 0.000 2.020 30 K HA -0.059 4.261 4.320 -0.001 0.000 0.212 30 K C 2.526 179.156 176.600 0.049 0.000 1.050 30 K CA 1.199 57.512 56.287 0.043 0.000 0.929 30 K CB -0.523 31.998 32.500 0.035 0.000 0.714 30 K HN 0.407 nan 8.250 nan 0.000 0.443 31 I N 0.621 121.231 120.570 0.067 0.000 2.286 31 I HA -0.327 3.843 4.170 -0.001 0.000 0.248 31 I C 2.865 179.021 176.117 0.064 0.000 1.115 31 I CA 0.911 62.247 61.300 0.060 0.000 1.392 31 I CB -0.474 37.564 38.000 0.063 0.000 1.065 31 I HN 0.281 nan 8.210 nan 0.000 0.418 32 C N 1.365 120.715 119.300 0.084 0.000 2.413 32 C HA -0.230 4.230 4.460 -0.001 0.000 0.276 32 C C 2.516 177.535 174.990 0.048 0.000 1.236 32 C CA 1.425 60.486 59.018 0.072 0.000 1.735 32 C CB -0.964 26.826 27.740 0.084 0.000 2.031 32 C HN 0.494 nan 8.230 nan 0.000 0.474 33 D N 0.567 120.992 120.400 0.042 0.000 2.123 33 D HA -0.102 4.537 4.640 -0.001 0.000 0.196 33 D C 2.507 178.822 176.300 0.025 0.000 0.992 33 D CA 1.864 55.882 54.000 0.029 0.000 0.833 33 D CB -0.419 40.395 40.800 0.024 0.000 0.954 33 D HN 0.697 nan 8.370 nan 0.000 0.455 34 A N 1.060 123.896 122.820 0.027 0.000 1.858 34 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 34 A C 2.480 180.077 177.584 0.022 0.000 1.190 34 A CA 1.006 53.056 52.037 0.022 0.000 0.617 34 A CB -0.945 18.068 19.000 0.021 0.000 0.827 34 A HN 0.186 nan 8.150 nan 0.000 0.443 35 L N -1.159 120.080 121.223 0.027 0.000 2.013 35 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 35 L C 2.598 179.480 176.870 0.021 0.000 1.073 35 L CA 1.512 56.367 54.840 0.025 0.000 0.753 35 L CB -0.557 41.522 42.059 0.033 0.000 0.890 35 L HN 0.479 nan 8.230 nan 0.000 0.432 36 L N -0.042 121.194 121.223 0.022 0.000 2.083 36 L HA -0.239 4.101 4.340 -0.001 0.000 0.209 36 L C 1.975 178.854 176.870 0.014 0.000 1.083 36 L CA 1.879 56.729 54.840 0.017 0.000 0.752 36 L CB -0.469 41.601 42.059 0.018 0.000 0.899 36 L HN 0.210 nan 8.230 nan 0.000 0.433 37 D N -1.107 119.302 120.400 0.015 0.000 2.117 37 D HA -0.127 4.513 4.640 -0.001 0.000 0.198 37 D C 2.168 178.474 176.300 0.011 0.000 0.982 37 D CA 1.326 55.333 54.000 0.012 0.000 0.828 37 D CB -0.293 40.515 40.800 0.012 0.000 0.967 37 D HN 0.398 nan 8.370 nan 0.000 0.464 38 G N 0.084 108.891 108.800 0.011 0.000 2.418 38 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 38 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 38 G C 1.699 176.605 174.900 0.009 0.000 1.158 38 G CA 1.059 46.165 45.100 0.010 0.000 0.771 38 G HN 0.402 nan 8.290 nan 0.000 0.545 39 A N 0.776 123.601 122.820 0.009 0.000 1.883 39 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 39 A C 2.419 180.008 177.584 0.007 0.000 1.186 39 A CA 1.777 53.819 52.037 0.007 0.000 0.624 39 A CB -0.459 18.545 19.000 0.006 0.000 0.822 39 A HN 0.340 nan 8.150 nan 0.000 0.444 40 R N -0.441 120.064 120.500 0.008 0.000 2.096 40 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 40 R C 2.284 178.588 176.300 0.008 0.000 1.127 40 R CA 1.716 57.822 56.100 0.008 0.000 0.968 40 R CB -0.224 30.081 30.300 0.009 0.000 0.861 40 R HN 0.533 nan 8.270 nan 0.000 0.440 41 K N -0.084 120.321 120.400 0.008 0.000 2.002 41 K HA -0.112 4.207 4.320 -0.001 0.000 0.209 41 K C 2.036 178.640 176.600 0.007 0.000 1.048 41 K CA 1.530 57.822 56.287 0.007 0.000 0.930 41 K CB -0.167 32.337 32.500 0.007 0.000 0.714 41 K HN -0.003 nan 8.250 nan 0.000 0.438 42 V N 1.523 121.441 119.914 0.007 0.000 2.332 42 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 42 V C 2.364 178.462 176.094 0.007 0.000 1.055 42 V CA 2.033 64.337 62.300 0.007 0.000 1.038 42 V CB -0.788 31.039 31.823 0.007 0.000 0.651 42 V HN 0.384 nan 8.190 nan 0.000 0.450 43 A N 0.135 122.960 122.820 0.008 0.000 1.883 43 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 43 A C 2.438 180.028 177.584 0.010 0.000 1.186 43 A CA 2.404 54.447 52.037 0.010 0.000 0.624 43 A CB -0.878 18.129 19.000 0.011 0.000 0.822 43 A HN 0.595 nan 8.150 nan 0.000 0.444 44 A N -0.687 122.138 122.820 0.009 0.000 1.930 44 A HA 0.163 4.483 4.320 -0.001 0.000 0.217 44 A C 2.424 180.012 177.584 0.006 0.000 1.175 44 A CA 1.844 53.885 52.037 0.008 0.000 0.627 44 A CB -1.389 17.615 19.000 0.007 0.000 0.815 44 A HN 0.781 nan 8.150 nan 0.000 0.443 45 G N -1.126 107.677 108.800 0.006 0.000 2.442 45 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 45 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 45 G C 1.335 176.238 174.900 0.004 0.000 1.141 45 G CA 1.343 46.445 45.100 0.005 0.000 0.763 45 G HN 0.514 nan 8.290 nan 0.000 0.554 46 C N 0.597 119.901 119.300 0.005 0.000 2.613 46 C HA 0.498 4.958 4.460 -0.001 0.000 0.273 46 C C 2.108 177.101 174.990 0.004 0.000 1.304 46 C CA 0.153 59.174 59.018 0.005 0.000 1.702 46 C CB -1.085 26.658 27.740 0.005 0.000 1.792 46 C HN 0.845 nan 8.230 nan 0.000 0.588 47 G N 0.347 109.150 108.800 0.005 0.000 2.175 47 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.244 47 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.244 47 G C -0.015 174.889 174.900 0.007 0.000 0.982 47 G CA -0.339 44.764 45.100 0.005 0.000 0.641 47 G HN 0.498 nan 8.290 nan 0.000 0.527 48 L N 1.318 122.546 121.223 0.009 0.000 2.288 48 L HA 0.383 4.723 4.340 -0.001 0.000 0.283 48 L C 0.652 177.531 176.870 0.014 0.000 1.072 48 L CA -0.779 54.069 54.840 0.013 0.000 0.862 48 L CB 1.076 43.146 42.059 0.018 0.000 1.245 48 L HN -0.052 nan 8.230 nan 0.000 0.432 49 D N 0.623 121.031 120.400 0.013 0.000 2.289 49 D HA -0.039 4.601 4.640 -0.001 0.000 0.207 49 D C 0.303 176.612 176.300 0.015 0.000 0.966 49 D CA 1.232 55.239 54.000 0.012 0.000 0.868 49 D CB 0.445 41.251 40.800 0.009 0.000 0.943 49 D HN 0.353 nan 8.370 nan 0.000 0.514 50 D N 0.429 120.840 120.400 0.019 0.000 2.364 50 D HA 0.189 4.829 4.640 -0.001 0.000 0.251 50 D C -2.498 173.822 176.300 0.035 0.000 1.282 50 D CA -1.212 52.802 54.000 0.023 0.000 0.927 50 D CB 1.567 42.379 40.800 0.021 0.000 1.267 50 D HN -0.063 nan 8.370 nan 0.000 0.531 51 P HA 0.258 nan 4.420 nan 0.000 0.276 51 P C -0.356 176.969 177.300 0.043 0.000 1.244 51 P CA -0.337 62.791 63.100 0.046 0.000 0.801 51 P CB 0.678 32.393 31.700 0.025 0.000 1.006 52 T N 0.916 115.503 114.554 0.055 0.000 2.752 52 T HA 0.262 4.611 4.350 -0.001 0.000 0.295 52 T C 0.013 174.694 174.700 -0.032 0.000 0.923 52 T CA -0.141 61.976 62.100 0.028 0.000 1.112 52 T CB -0.081 68.816 68.868 0.049 0.000 0.884 52 T HN 0.070 nan 8.240 nan 0.000 0.525 53 V N 5.128 125.036 119.914 -0.011 0.000 2.417 53 V HA 0.526 4.645 4.120 -0.001 0.000 0.291 53 V C -0.179 175.909 176.094 -0.011 0.000 1.024 53 V CA -0.653 61.639 62.300 -0.015 0.000 0.861 53 V CB 1.797 33.619 31.823 -0.001 0.000 0.985 53 V HN 0.668 nan 8.190 nan 0.000 0.436 54 V N 5.647 125.551 119.914 -0.017 0.000 2.638 54 V HA 0.627 4.747 4.120 -0.001 0.000 0.306 54 V C -0.379 175.715 176.094 0.000 0.000 1.052 54 V CA -0.945 61.350 62.300 -0.008 0.000 0.885 54 V CB 2.274 34.087 31.823 -0.015 0.000 0.999 54 V HN 0.757 nan 8.190 nan 0.000 0.424 55 R N 2.726 123.231 120.500 0.008 0.000 2.474 55 R HA 0.801 5.141 4.340 -0.001 0.000 0.295 55 R C -0.514 175.799 176.300 0.021 0.000 0.980 55 R CA -0.444 55.666 56.100 0.017 0.000 0.934 55 R CB 2.077 32.389 30.300 0.020 0.000 1.101 55 R HN 0.690 nan 8.270 nan 0.000 0.469 56 V N -0.686 119.246 119.914 0.030 0.000 3.126 56 V HA 0.409 4.529 4.120 -0.001 0.000 0.314 56 V C 0.731 176.861 176.094 0.059 0.000 1.138 56 V CA -0.901 61.422 62.300 0.037 0.000 1.034 56 V CB 1.762 33.603 31.823 0.030 0.000 1.075 56 V HN 0.559 nan 8.190 nan 0.000 0.442 57 L N 1.413 122.678 121.223 0.070 0.000 2.162 57 L HA 0.609 4.949 4.340 -0.001 0.000 0.205 57 L C 1.148 178.122 176.870 0.175 0.000 1.086 57 L CA 2.027 56.933 54.840 0.110 0.000 0.778 57 L CB -0.140 41.980 42.059 0.101 0.000 0.928 57 L HN 1.097 nan 8.230 nan 0.000 0.446 58 G N -3.790 105.078 108.800 0.113 0.000 2.694 58 G HA2 0.490 4.449 3.960 -0.001 0.000 0.290 58 G HA3 0.490 4.449 3.960 -0.001 0.000 0.290 58 G C 0.220 175.124 174.900 0.006 0.000 1.386 58 G CA -0.012 45.127 45.100 0.066 0.000 0.872 58 G HN -0.008 nan 8.290 nan 0.000 0.475 59 A N 0.171 122.960 122.820 -0.051 0.000 1.930 59 A HA 0.059 4.379 4.320 -0.001 0.000 0.217 59 A C 2.221 179.780 177.584 -0.043 0.000 1.175 59 A CA 1.238 53.248 52.037 -0.045 0.000 0.627 59 A CB -0.390 18.568 19.000 -0.071 0.000 0.815 59 A HN 0.541 nan 8.150 nan 0.000 0.443 60 I N 0.001 120.539 120.570 -0.053 0.000 2.335 60 I HA -0.194 3.975 4.170 -0.001 0.000 0.251 60 I C 1.841 177.946 176.117 -0.020 0.000 1.129 60 I CA 1.500 62.777 61.300 -0.039 0.000 1.402 60 I CB -1.301 36.678 38.000 -0.035 0.000 1.069 60 I HN 0.301 nan 8.210 nan 0.000 0.424 61 E N 0.469 120.663 120.200 -0.009 0.000 2.481 61 E HA 0.022 4.371 4.350 -0.001 0.000 0.195 61 E C 2.134 178.734 176.600 -0.001 0.000 1.047 61 E CA 0.191 56.592 56.400 0.001 0.000 0.867 61 E CB -0.163 29.545 29.700 0.015 0.000 0.858 61 E HN 0.471 nan 8.360 nan 0.000 0.513 62 I N 0.901 121.467 120.570 -0.006 0.000 2.163 62 I HA -0.172 3.997 4.170 -0.001 0.000 0.240 62 I C -0.754 175.357 176.117 -0.009 0.000 1.081 62 I CA 0.931 62.227 61.300 -0.006 0.000 1.353 62 I CB -1.354 36.642 38.000 -0.008 0.000 1.054 62 I HN 0.086 nan 8.210 nan 0.000 0.407 63 P HA -0.188 nan 4.420 nan 0.000 0.215 63 P C 1.998 179.294 177.300 -0.008 0.000 1.157 63 P CA 1.280 64.373 63.100 -0.012 0.000 0.874 63 P CB -0.008 31.683 31.700 -0.015 0.000 0.790 64 V N -0.688 119.223 119.914 -0.006 0.000 2.759 64 V HA -0.135 3.985 4.120 -0.001 0.000 0.256 64 V C 2.013 178.107 176.094 -0.000 0.000 1.080 64 V CA 1.527 63.826 62.300 -0.002 0.000 1.101 64 V CB -0.630 31.193 31.823 -0.001 0.000 0.698 64 V HN -0.087 nan 8.190 nan 0.000 0.477 65 V N -0.117 119.796 119.914 -0.002 0.000 2.788 65 V HA 0.027 4.147 4.120 -0.001 0.000 0.251 65 V C 2.605 178.693 176.094 -0.009 0.000 1.068 65 V CA 1.364 63.663 62.300 -0.003 0.000 1.090 65 V CB -0.498 31.323 31.823 -0.004 0.000 0.710 65 V HN 0.568 nan 8.190 nan 0.000 0.467 66 A N -0.520 122.293 122.820 -0.011 0.000 1.929 66 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 66 A C 2.221 179.802 177.584 -0.004 0.000 1.176 66 A CA 1.742 53.770 52.037 -0.016 0.000 0.628 66 A CB -0.446 18.544 19.000 -0.016 0.000 0.816 66 A HN 0.545 nan 8.150 nan 0.000 0.444 67 Q N -0.588 119.213 119.800 0.001 0.000 2.061 67 Q HA -0.290 4.050 4.340 -0.001 0.000 0.204 67 Q C 2.031 178.041 176.000 0.016 0.000 0.984 67 Q CA 2.166 57.973 55.803 0.008 0.000 0.846 67 Q CB -0.145 28.596 28.738 0.005 0.000 0.902 67 Q HN 0.652 nan 8.270 nan 0.000 0.421 68 E N 0.254 120.463 120.200 0.015 0.000 2.072 68 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 68 E C 1.952 178.579 176.600 0.044 0.000 0.985 68 E CA 1.034 57.449 56.400 0.025 0.000 0.801 68 E CB -0.249 29.463 29.700 0.020 0.000 0.750 68 E HN 0.438 nan 8.360 nan 0.000 0.452 69 L N -0.222 121.020 121.223 0.031 0.000 2.201 69 L HA -0.078 4.261 4.340 -0.001 0.000 0.212 69 L C 2.334 179.273 176.870 0.115 0.000 1.105 69 L CA 0.912 55.777 54.840 0.043 0.000 0.775 69 L CB -0.464 41.546 42.059 -0.082 0.000 0.913 69 L HN 0.182 nan 8.230 nan 0.000 0.440 70 A N -0.050 122.810 122.820 0.066 0.000 2.121 70 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 70 A C 2.263 179.894 177.584 0.077 0.000 1.154 70 A CA 0.946 53.026 52.037 0.071 0.000 0.679 70 A CB -0.400 18.622 19.000 0.037 0.000 0.795 70 A HN 0.329 nan 8.150 nan 0.000 0.458 71 R N 0.008 120.551 120.500 0.072 0.000 2.307 71 R HA -0.038 4.301 4.340 -0.001 0.000 0.199 71 R C 0.277 176.600 176.300 0.038 0.000 1.000 71 R CA 1.007 57.136 56.100 0.048 0.000 1.023 71 R CB 0.048 30.370 30.300 0.036 0.000 0.908 71 R HN 0.755 nan 8.270 nan 0.000 0.473 72 N N -1.018 117.721 118.700 0.066 0.000 2.361 72 N HA 0.010 4.750 4.740 -0.001 0.000 0.253 72 N C -1.140 174.218 175.510 -0.252 0.000 1.413 72 N CA -0.325 52.691 53.050 -0.056 0.000 0.821 72 N CB -0.163 38.271 38.487 -0.087 0.000 1.380 72 N HN 0.037 nan 8.380 nan 0.000 0.493 73 H N -0.874 118.199 119.070 0.004 0.000 2.928 73 H HA 0.445 5.000 4.556 -0.002 0.000 0.371 73 H C -0.299 175.031 175.328 0.003 0.000 1.186 73 H CA -0.675 55.375 56.048 0.003 0.000 1.134 73 H CB 1.795 31.559 29.762 0.004 0.000 1.824 73 H HN -0.111 nan 8.280 nan 0.000 0.554 74 D N 0.330 120.801 120.400 0.119 0.000 2.354 74 D HA 0.296 4.936 4.640 -0.001 0.000 0.209 74 D C -0.092 176.246 176.300 0.064 0.000 1.015 74 D CA 0.524 54.564 54.000 0.066 0.000 0.867 74 D CB 0.766 41.589 40.800 0.038 0.000 0.933 74 D HN 0.487 nan 8.370 nan 0.000 0.520 75 A N 0.325 123.194 122.820 0.082 0.000 2.540 75 A HA 0.537 4.857 4.320 -0.001 0.000 0.297 75 A C -1.239 176.358 177.584 0.021 0.000 1.056 75 A CA -0.569 51.494 52.037 0.044 0.000 0.700 75 A CB 1.637 20.657 19.000 0.032 0.000 1.280 75 A HN -0.104 nan 8.150 nan 0.000 0.398 76 V N 1.743 121.656 119.914 -0.003 0.000 2.588 76 V HA 0.611 4.730 4.120 -0.001 0.000 0.304 76 V C -0.469 175.610 176.094 -0.025 0.000 1.042 76 V CA -0.664 61.614 62.300 -0.036 0.000 0.877 76 V CB 1.727 33.525 31.823 -0.040 0.000 0.996 76 V HN 0.739 nan 8.190 nan 0.000 0.425 77 V N 3.535 123.430 119.914 -0.033 0.000 2.384 77 V HA 0.784 4.904 4.120 -0.001 0.000 0.287 77 V C 0.360 176.443 176.094 -0.019 0.000 1.020 77 V CA -0.487 61.802 62.300 -0.019 0.000 0.850 77 V CB 1.658 33.473 31.823 -0.013 0.000 0.987 77 V HN 1.013 nan 8.190 nan 0.000 0.436 78 A N 6.607 129.421 122.820 -0.011 0.000 2.276 78 A HA 0.908 5.227 4.320 -0.001 0.000 0.316 78 A C -0.831 176.755 177.584 0.003 0.000 1.229 78 A CA -0.426 51.606 52.037 -0.007 0.000 0.851 78 A CB 0.560 19.555 19.000 -0.009 0.000 1.165 78 A HN 0.802 nan 8.150 nan 0.000 0.513 79 L N 2.167 123.396 121.223 0.010 0.000 2.386 79 L HA 0.877 5.216 4.340 -0.001 0.000 0.271 79 L C 0.431 177.323 176.870 0.036 0.000 0.993 79 L CA -0.374 54.479 54.840 0.022 0.000 0.819 79 L CB 2.518 44.591 42.059 0.023 0.000 1.294 79 L HN 0.984 nan 8.230 nan 0.000 0.414 80 G N 1.310 110.139 108.800 0.048 0.000 2.356 80 G HA2 0.523 4.483 3.960 -0.001 0.000 0.294 80 G HA3 0.523 4.483 3.960 -0.001 0.000 0.294 80 G C -2.232 172.722 174.900 0.089 0.000 1.423 80 G CA -0.497 44.647 45.100 0.073 0.000 0.806 80 G HN 0.292 nan 8.290 nan 0.000 0.527 81 V N -0.086 119.912 119.914 0.139 0.000 2.577 81 V HA 0.652 4.772 4.120 -0.001 0.000 0.303 81 V C -0.462 175.751 176.094 0.198 0.000 1.042 81 V CA -0.701 61.696 62.300 0.161 0.000 0.872 81 V CB 1.710 33.637 31.823 0.175 0.000 0.998 81 V HN 0.772 nan 8.190 nan 0.000 0.423 82 V N 6.251 126.264 119.914 0.166 0.000 2.407 82 V HA 0.554 4.674 4.120 -0.001 0.000 0.291 82 V C -0.324 175.949 176.094 0.300 0.000 1.018 82 V CA -0.370 62.052 62.300 0.204 0.000 0.842 82 V CB 1.648 33.550 31.823 0.132 0.000 0.996 82 V HN 0.700 nan 8.190 nan 0.000 0.426 83 I N 4.146 124.860 120.570 0.241 0.000 2.404 83 I HA 0.527 4.696 4.170 -0.001 0.000 0.293 83 I C 0.495 176.596 176.117 -0.028 0.000 0.992 83 I CA -0.644 60.692 61.300 0.060 0.000 1.149 83 I CB 1.545 39.532 38.000 -0.020 0.000 1.315 83 I HN 0.543 nan 8.210 nan 0.000 0.446 84 R N 3.358 123.565 120.500 -0.487 0.000 2.643 84 R HA 0.361 4.700 4.340 -0.001 0.000 0.270 84 R C 0.275 176.467 176.300 -0.179 0.000 1.061 84 R CA 0.276 56.000 56.100 -0.626 0.000 1.107 84 R CB 0.758 30.417 30.300 -1.067 0.000 0.999 84 R HN 0.921 nan 8.270 nan 0.000 0.460 85 G N 1.133 109.909 108.800 -0.039 0.000 3.099 85 G HA2 0.051 4.010 3.960 -0.001 0.000 0.151 85 G HA3 0.051 4.010 3.960 -0.001 0.000 0.151 85 G C -0.176 174.731 174.900 0.012 0.000 1.265 85 G CA -0.206 44.904 45.100 0.017 0.000 0.981 85 G HN 0.550 nan 8.290 nan 0.000 0.601 86 Q N -0.646 119.178 119.800 0.039 0.000 2.319 86 Q HA 0.234 4.574 4.340 -0.001 0.000 0.209 86 Q C 1.003 177.039 176.000 0.060 0.000 0.884 86 Q CA 0.291 56.116 55.803 0.037 0.000 0.938 86 Q CB 0.730 29.487 28.738 0.032 0.000 1.098 86 Q HN 0.637 nan 8.270 nan 0.000 0.517 87 T N -3.854 110.756 114.554 0.094 0.000 2.942 87 T HA 0.475 4.824 4.350 -0.001 0.000 0.289 87 T C -2.155 172.651 174.700 0.176 0.000 1.044 87 T CA -2.110 60.066 62.100 0.127 0.000 1.023 87 T CB 1.370 70.322 68.868 0.140 0.000 1.123 87 T HN -0.229 nan 8.240 nan 0.000 0.512 88 P HA 0.118 nan 4.420 nan 0.000 0.247 88 P C 0.828 178.292 177.300 0.273 0.000 1.225 88 P CA 0.412 63.633 63.100 0.202 0.000 0.768 88 P CB -0.360 31.469 31.700 0.215 0.000 1.020 89 H N -0.904 118.291 119.070 0.209 0.000 2.352 89 H HA -0.181 4.375 4.556 0.000 0.000 0.299 89 H C 1.733 177.158 175.328 0.162 0.000 1.097 89 H CA 1.432 57.605 56.048 0.209 0.000 1.311 89 H CB -0.512 29.330 29.762 0.132 0.000 1.377 89 H HN 0.046 nan 8.280 nan 0.000 0.504 90 F N 1.475 121.524 119.950 0.165 0.000 2.115 90 F HA -0.279 4.249 4.527 0.001 0.000 0.300 90 F C 1.755 177.520 175.800 -0.059 0.000 1.092 90 F CA 2.105 60.138 58.000 0.055 0.000 1.245 90 F CB -0.445 38.572 39.000 0.029 0.000 0.995 90 F HN 0.209 nan 8.300 nan 0.000 0.481 91 D N -1.092 119.160 120.400 -0.248 0.000 2.218 91 D HA -0.177 4.462 4.640 -0.001 0.000 0.204 91 D C 1.860 177.770 176.300 -0.649 0.000 0.976 91 D CA 1.439 55.114 54.000 -0.540 0.000 0.853 91 D CB -0.372 40.123 40.800 -0.509 0.000 0.939 91 D HN 0.438 nan 8.370 nan 0.000 0.481 92 Y N -0.541 119.610 120.300 -0.248 0.000 2.490 92 Y HA 0.054 4.603 4.550 -0.002 0.000 0.285 92 Y C 2.289 178.024 175.900 -0.275 0.000 1.117 92 Y CA 0.017 57.963 58.100 -0.256 0.000 1.262 92 Y CB -0.242 38.057 38.460 -0.269 0.000 1.043 92 Y HN -0.174 nan 8.280 nan 0.000 0.553 93 V N -1.474 118.323 119.914 -0.194 0.000 2.307 93 V HA -0.301 3.818 4.120 -0.001 0.000 0.245 93 V C 2.216 178.188 176.094 -0.203 0.000 1.045 93 V CA 1.734 63.932 62.300 -0.170 0.000 1.024 93 V CB -0.802 30.951 31.823 -0.118 0.000 0.651 93 V HN 0.496 nan 8.190 nan 0.000 0.449 94 C N -0.134 118.968 119.300 -0.330 0.000 2.422 94 C HA -0.137 4.323 4.460 -0.001 0.000 0.279 94 C C 2.511 177.374 174.990 -0.212 0.000 1.305 94 C CA 0.723 59.556 59.018 -0.309 0.000 1.757 94 C CB -1.054 26.397 27.740 -0.481 0.000 1.962 94 C HN 0.599 nan 8.230 nan 0.000 0.499 95 D N 0.969 121.244 120.400 -0.209 0.000 2.092 95 D HA -0.108 4.531 4.640 -0.001 0.000 0.193 95 D C 2.318 178.571 176.300 -0.080 0.000 0.994 95 D CA 1.855 55.778 54.000 -0.129 0.000 0.828 95 D CB -0.514 40.230 40.800 -0.093 0.000 0.963 95 D HN 0.476 nan 8.370 nan 0.000 0.450 96 A N 0.489 123.267 122.820 -0.071 0.000 1.883 96 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 96 A C 2.582 180.133 177.584 -0.055 0.000 1.186 96 A CA 1.486 53.491 52.037 -0.052 0.000 0.624 96 A CB -0.866 18.103 19.000 -0.051 0.000 0.822 96 A HN 0.156 nan 8.150 nan 0.000 0.444 97 V N -0.661 119.211 119.914 -0.070 0.000 2.332 97 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 97 V C 2.810 178.873 176.094 -0.051 0.000 1.055 97 V CA 2.568 64.832 62.300 -0.059 0.000 1.038 97 V CB -1.046 30.736 31.823 -0.068 0.000 0.651 97 V HN 0.718 nan 8.190 nan 0.000 0.450 98 T N -1.279 113.238 114.554 -0.062 0.000 2.708 98 T HA -0.300 4.049 4.350 -0.001 0.000 0.266 98 T C 1.959 176.637 174.700 -0.038 0.000 1.037 98 T CA 2.312 64.382 62.100 -0.050 0.000 1.146 98 T CB -0.126 68.706 68.868 -0.059 0.000 0.865 98 T HN 0.577 nan 8.240 nan 0.000 0.435 99 Q N -0.506 119.272 119.800 -0.037 0.000 2.084 99 Q HA -0.028 4.312 4.340 -0.001 0.000 0.202 99 Q C 2.397 178.383 176.000 -0.023 0.000 0.978 99 Q CA 1.760 57.547 55.803 -0.027 0.000 0.844 99 Q CB -0.693 28.030 28.738 -0.025 0.000 0.898 99 Q HN 0.638 nan 8.270 nan 0.000 0.426 100 G N 0.869 109.654 108.800 -0.025 0.000 2.453 100 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.215 100 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.215 100 G C 1.369 176.259 174.900 -0.017 0.000 1.201 100 G CA 0.910 45.998 45.100 -0.020 0.000 0.784 100 G HN 0.313 nan 8.290 nan 0.000 0.545 101 L N 0.405 121.617 121.223 -0.019 0.000 2.046 101 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 101 L C 3.197 180.059 176.870 -0.012 0.000 1.077 101 L CA 1.625 56.456 54.840 -0.015 0.000 0.747 101 L CB -1.083 40.966 42.059 -0.017 0.000 0.896 101 L HN 0.178 nan 8.230 nan 0.000 0.432 102 T N -0.594 113.951 114.554 -0.014 0.000 2.684 102 T HA -0.260 4.090 4.350 -0.001 0.000 0.267 102 T C 1.990 176.685 174.700 -0.009 0.000 1.036 102 T CA 1.760 63.853 62.100 -0.011 0.000 1.148 102 T CB -0.272 68.588 68.868 -0.014 0.000 0.863 102 T HN 0.299 nan 8.240 nan 0.000 0.436 103 R N 0.707 121.201 120.500 -0.009 0.000 2.081 103 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 103 R C 2.249 178.547 176.300 -0.004 0.000 1.131 103 R CA 1.208 57.304 56.100 -0.007 0.000 0.960 103 R CB -0.543 29.752 30.300 -0.008 0.000 0.856 103 R HN 0.238 nan 8.270 nan 0.000 0.436 104 V N 1.128 121.039 119.914 -0.005 0.000 2.307 104 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 104 V C 2.530 178.625 176.094 0.001 0.000 1.045 104 V CA 1.991 64.290 62.300 -0.001 0.000 1.024 104 V CB -0.495 31.327 31.823 -0.003 0.000 0.651 104 V HN 0.651 nan 8.190 nan 0.000 0.449 105 S N 0.301 116.001 115.700 -0.000 0.000 2.370 105 S HA -0.194 4.275 4.470 -0.001 0.000 0.226 105 S C 1.969 176.571 174.600 0.004 0.000 1.033 105 S CA 1.828 60.029 58.200 0.003 0.000 1.011 105 S CB -0.652 62.548 63.200 0.001 0.000 0.852 105 S HN 0.517 nan 8.310 nan 0.000 0.457 106 L N 1.002 122.226 121.223 0.002 0.000 2.179 106 L HA 0.018 4.358 4.340 -0.001 0.000 0.208 106 L C 2.318 179.190 176.870 0.003 0.000 1.096 106 L CA 1.071 55.912 54.840 0.002 0.000 0.779 106 L CB -0.543 41.516 42.059 -0.000 0.000 0.922 106 L HN 0.232 nan 8.230 nan 0.000 0.443 107 D N -0.258 120.144 120.400 0.003 0.000 2.117 107 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 107 D C 2.247 178.551 176.300 0.006 0.000 0.987 107 D CA 1.797 55.799 54.000 0.004 0.000 0.829 107 D CB 0.039 40.841 40.800 0.003 0.000 0.961 107 D HN 0.307 nan 8.370 nan 0.000 0.460 108 S N -1.186 114.519 115.700 0.008 0.000 2.540 108 S HA 0.104 4.574 4.470 -0.001 0.000 0.218 108 S C 0.590 175.198 174.600 0.013 0.000 0.977 108 S CA 0.075 58.282 58.200 0.012 0.000 0.918 108 S CB 0.267 63.477 63.200 0.016 0.000 0.806 108 S HN -0.031 nan 8.310 nan 0.000 0.496 109 S N 0.933 116.639 115.700 0.011 0.000 3.631 109 S HA -0.118 4.351 4.470 -0.001 0.000 0.366 109 S C -0.161 174.448 174.600 0.015 0.000 0.993 109 S CA 0.938 59.145 58.200 0.012 0.000 1.167 109 S CB -2.255 60.952 63.200 0.011 0.000 0.909 109 S HN 0.770 nan 8.310 nan 0.000 0.478 110 T N 2.168 116.731 114.554 0.015 0.000 2.881 110 T HA 0.507 4.857 4.350 -0.001 0.000 0.290 110 T C -2.921 171.788 174.700 0.015 0.000 1.000 110 T CA -1.468 60.644 62.100 0.019 0.000 0.978 110 T CB 1.983 70.867 68.868 0.026 0.000 0.997 110 T HN -0.174 nan 8.240 nan 0.000 0.443 111 P HA 0.229 nan 4.420 nan 0.000 0.265 111 P C -0.670 176.634 177.300 0.008 0.000 1.222 111 P CA -0.371 62.736 63.100 0.010 0.000 0.767 111 P CB 0.124 31.831 31.700 0.012 0.000 0.801 112 I N 2.880 123.452 120.570 0.003 0.000 2.361 112 I HA 0.295 4.465 4.170 -0.001 0.000 0.282 112 I C 0.779 176.894 176.117 -0.004 0.000 1.075 112 I CA -1.415 59.883 61.300 -0.002 0.000 1.205 112 I CB 0.019 38.016 38.000 -0.005 0.000 1.406 112 I HN 0.270 nan 8.210 nan 0.000 0.481 113 A N 5.117 127.935 122.820 -0.003 0.000 2.511 113 A HA 0.079 4.399 4.320 -0.001 0.000 0.242 113 A C 0.439 178.021 177.584 -0.004 0.000 1.069 113 A CA 0.000 52.036 52.037 -0.002 0.000 0.763 113 A CB -0.198 18.802 19.000 -0.000 0.000 1.001 113 A HN 0.775 nan 8.150 nan 0.000 0.498 114 N N 1.526 120.225 118.700 -0.003 0.000 2.527 114 N HA 0.461 5.200 4.740 -0.001 0.000 0.236 114 N C 0.400 175.911 175.510 0.001 0.000 0.999 114 N CA 0.208 53.256 53.050 -0.003 0.000 0.935 114 N CB 0.616 39.099 38.487 -0.007 0.000 1.132 114 N HN 0.661 nan 8.380 nan 0.000 0.511 115 G N 2.423 111.225 108.800 0.004 0.000 4.433 115 G HA2 0.216 4.175 3.960 -0.001 0.000 0.304 115 G HA3 0.216 4.175 3.960 -0.001 0.000 0.304 115 G C -0.559 174.351 174.900 0.016 0.000 1.254 115 G CA -0.160 44.946 45.100 0.010 0.000 0.999 115 G HN 0.400 nan 8.290 nan 0.000 0.576 116 V N 2.063 121.985 119.914 0.014 0.000 2.333 116 V HA 0.316 4.436 4.120 -0.001 0.000 0.274 116 V C 0.478 176.590 176.094 0.030 0.000 1.028 116 V CA -0.659 61.654 62.300 0.021 0.000 0.851 116 V CB 1.148 32.975 31.823 0.006 0.000 1.000 116 V HN 0.280 nan 8.190 nan 0.000 0.456 117 L N 4.920 126.170 121.223 0.045 0.000 2.456 117 L HA 0.395 4.735 4.340 -0.001 0.000 0.272 117 L C 0.643 177.564 176.870 0.085 0.000 1.189 117 L CA 0.279 55.152 54.840 0.055 0.000 0.846 117 L CB 1.065 43.154 42.059 0.051 0.000 1.111 117 L HN 0.821 nan 8.230 nan 0.000 0.475 118 T N -1.366 113.251 114.554 0.104 0.000 3.038 118 T HA 0.489 4.839 4.350 -0.001 0.000 0.344 118 T C -0.316 174.499 174.700 0.192 0.000 1.054 118 T CA -0.774 61.449 62.100 0.205 0.000 1.092 118 T CB 0.983 69.951 68.868 0.167 0.000 1.031 118 T HN 0.657 nan 8.240 nan 0.000 0.482 119 T N 0.547 115.175 114.554 0.124 0.000 2.926 119 T HA 0.545 4.894 4.350 -0.001 0.000 0.289 119 T C 0.616 175.221 174.700 -0.159 0.000 1.054 119 T CA -0.984 61.114 62.100 -0.004 0.000 1.015 119 T CB 1.639 70.496 68.868 -0.018 0.000 1.167 119 T HN 0.231 nan 8.240 nan 0.000 0.526 120 N N 0.610 119.221 118.700 -0.147 0.000 2.368 120 N HA 0.113 4.853 4.740 -0.001 0.000 0.176 120 N C 0.951 176.365 175.510 -0.160 0.000 1.021 120 N CA 1.004 53.932 53.050 -0.203 0.000 0.888 120 N CB 0.090 38.498 38.487 -0.133 0.000 0.995 120 N HN 0.942 nan 8.380 nan 0.000 0.437 121 T N -2.959 111.531 114.554 -0.107 0.000 2.887 121 T HA 0.336 4.686 4.350 -0.001 0.000 0.292 121 T C 0.774 175.427 174.700 -0.078 0.000 1.087 121 T CA -0.751 61.298 62.100 -0.084 0.000 1.009 121 T CB 2.685 71.517 68.868 -0.060 0.000 1.203 121 T HN -0.087 nan 8.240 nan 0.000 0.518 122 E N -0.055 120.100 120.200 -0.074 0.000 2.107 122 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 122 E C 1.779 178.345 176.600 -0.057 0.000 0.982 122 E CA 0.946 57.296 56.400 -0.083 0.000 0.809 122 E CB 0.046 29.698 29.700 -0.079 0.000 0.756 122 E HN 0.817 nan 8.360 nan 0.000 0.459 123 E N 0.357 120.531 120.200 -0.043 0.000 2.077 123 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 123 E C 2.098 178.682 176.600 -0.027 0.000 0.989 123 E CA 1.208 57.590 56.400 -0.030 0.000 0.800 123 E CB 0.081 29.767 29.700 -0.025 0.000 0.746 123 E HN 0.323 nan 8.360 nan 0.000 0.452 124 Q N -0.171 119.611 119.800 -0.030 0.000 2.077 124 Q HA -0.214 4.126 4.340 -0.001 0.000 0.206 124 Q C 2.194 178.184 176.000 -0.017 0.000 0.989 124 Q CA 1.581 57.370 55.803 -0.023 0.000 0.853 124 Q CB -0.206 28.515 28.738 -0.028 0.000 0.907 124 Q HN 0.327 nan 8.270 nan 0.000 0.418 125 A N 0.776 123.581 122.820 -0.025 0.000 1.898 125 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 125 A C 2.079 179.657 177.584 -0.009 0.000 1.181 125 A CA 1.025 53.053 52.037 -0.015 0.000 0.620 125 A CB -0.674 18.307 19.000 -0.032 0.000 0.819 125 A HN 0.289 nan 8.150 nan 0.000 0.442 126 L N -0.536 120.677 121.223 -0.017 0.000 2.079 126 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 126 L C 2.110 178.978 176.870 -0.004 0.000 1.081 126 L CA 1.595 56.429 54.840 -0.009 0.000 0.752 126 L CB -0.436 41.615 42.059 -0.013 0.000 0.896 126 L HN 0.333 nan 8.230 nan 0.000 0.433 127 D N -0.011 120.385 120.400 -0.006 0.000 2.363 127 D HA -0.080 4.560 4.640 -0.001 0.000 0.220 127 D C 1.583 177.884 176.300 0.001 0.000 0.994 127 D CA 0.705 54.703 54.000 -0.003 0.000 0.890 127 D CB 0.265 41.062 40.800 -0.005 0.000 0.906 127 D HN 0.175 nan 8.370 nan 0.000 0.530 128 R N -0.943 119.559 120.500 0.003 0.000 2.577 128 R HA 0.419 4.759 4.340 -0.001 0.000 0.344 128 R C 0.968 177.274 176.300 0.011 0.000 1.037 128 R CA 0.161 56.265 56.100 0.007 0.000 1.102 128 R CB 1.079 31.385 30.300 0.009 0.000 1.313 128 R HN -0.037 nan 8.270 nan 0.000 0.561 129 A N 0.054 122.881 122.820 0.010 0.000 2.140 129 A HA 0.363 4.683 4.320 -0.001 0.000 0.209 129 A C 1.281 178.873 177.584 0.013 0.000 1.181 129 A CA 0.657 52.703 52.037 0.015 0.000 0.824 129 A CB 0.414 19.424 19.000 0.017 0.000 0.879 129 A HN 0.313 nan 8.150 nan 0.000 0.480 130 G N -0.461 108.345 108.800 0.010 0.000 2.167 130 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.194 130 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.194 130 G C -0.049 174.856 174.900 0.008 0.000 1.027 130 G CA 0.049 45.154 45.100 0.008 0.000 0.717 130 G HN 0.375 nan 8.290 nan 0.000 0.501 131 L N -0.573 120.654 121.223 0.007 0.000 2.466 131 L HA 0.323 4.663 4.340 -0.001 0.000 0.257 131 L C -0.081 176.791 176.870 0.004 0.000 1.189 131 L CA -1.856 52.988 54.840 0.006 0.000 0.813 131 L CB 0.304 42.366 42.059 0.005 0.000 1.118 131 L HN -0.095 nan 8.230 nan 0.000 0.471 132 P HA -0.211 nan 4.420 nan 0.000 0.222 132 P C 0.806 178.107 177.300 0.002 0.000 1.157 132 P CA 1.718 64.820 63.100 0.003 0.000 0.905 132 P CB -0.079 31.622 31.700 0.002 0.000 0.792 133 T N -5.014 109.541 114.554 0.001 0.000 3.248 133 T HA 0.288 4.638 4.350 -0.001 0.000 0.271 133 T C 0.425 175.126 174.700 0.000 0.000 1.005 133 T CA -0.446 61.655 62.100 0.000 0.000 0.902 133 T CB -0.611 68.257 68.868 -0.000 0.000 1.102 133 T HN 0.133 nan 8.240 nan 0.000 0.548 134 S N 0.436 116.137 115.700 0.001 0.000 2.601 134 S HA 0.680 5.150 4.470 -0.001 0.000 0.271 134 S C 1.580 176.181 174.600 0.001 0.000 1.305 134 S CA -0.276 57.925 58.200 0.001 0.000 1.022 134 S CB 1.330 64.531 63.200 0.003 0.000 0.940 134 S HN 0.386 nan 8.310 nan 0.000 0.525 135 A N 1.674 124.494 122.820 0.001 0.000 2.016 135 A HA 0.243 4.562 4.320 -0.001 0.000 0.217 135 A C 0.842 178.427 177.584 0.002 0.000 1.162 135 A CA 1.003 53.041 52.037 0.001 0.000 0.662 135 A CB -0.690 18.310 19.000 0.000 0.000 0.812 135 A HN 1.027 nan 8.150 nan 0.000 0.450 136 E N -2.017 118.185 120.200 0.003 0.000 2.454 136 E HA 0.513 4.863 4.350 -0.001 0.000 0.279 136 E C -1.996 174.607 176.600 0.006 0.000 1.029 136 E CA -0.853 55.550 56.400 0.005 0.000 0.831 136 E CB 0.880 30.583 29.700 0.005 0.000 1.405 136 E HN -0.111 nan 8.360 nan 0.000 0.463 137 D N 0.057 120.461 120.400 0.007 0.000 2.358 137 D HA 0.220 4.859 4.640 -0.001 0.000 0.253 137 D C -0.052 176.254 176.300 0.010 0.000 1.288 137 D CA -0.542 53.463 54.000 0.009 0.000 0.950 137 D CB 1.219 42.024 40.800 0.008 0.000 1.197 137 D HN 0.418 nan 8.370 nan 0.000 0.550 138 K N 1.658 122.065 120.400 0.011 0.000 2.147 138 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 138 K C 1.769 178.376 176.600 0.012 0.000 1.049 138 K CA 0.985 57.279 56.287 0.012 0.000 0.936 138 K CB -0.118 32.391 32.500 0.015 0.000 0.722 138 K HN 0.543 nan 8.250 nan 0.000 0.446 139 G N 1.014 109.822 108.800 0.013 0.000 2.422 139 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 139 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 139 G C 1.646 176.552 174.900 0.009 0.000 1.146 139 G CA 1.096 46.203 45.100 0.012 0.000 0.769 139 G HN 0.375 nan 8.290 nan 0.000 0.547 140 A N 0.343 123.169 122.820 0.009 0.000 1.874 140 A HA 0.036 4.355 4.320 -0.001 0.000 0.214 140 A C 2.319 179.907 177.584 0.007 0.000 1.189 140 A CA 1.706 53.748 52.037 0.007 0.000 0.615 140 A CB -0.380 18.624 19.000 0.007 0.000 0.830 140 A HN 0.406 nan 8.150 nan 0.000 0.443 141 Q N -0.262 119.542 119.800 0.007 0.000 2.061 141 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 141 Q C 2.394 178.398 176.000 0.006 0.000 0.984 141 Q CA 1.690 57.497 55.803 0.006 0.000 0.846 141 Q CB -0.455 28.286 28.738 0.006 0.000 0.902 141 Q HN 0.670 nan 8.270 nan 0.000 0.421 142 A N 0.508 123.331 122.820 0.006 0.000 1.902 142 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 142 A C 2.258 179.844 177.584 0.004 0.000 1.181 142 A CA 1.961 54.001 52.037 0.005 0.000 0.623 142 A CB -0.938 18.065 19.000 0.005 0.000 0.818 142 A HN 0.382 nan 8.150 nan 0.000 0.443 143 T N -0.355 114.202 114.554 0.005 0.000 2.777 143 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 143 T C 1.830 176.533 174.700 0.006 0.000 1.040 143 T CA 1.429 63.532 62.100 0.005 0.000 1.141 143 T CB -0.469 68.403 68.868 0.005 0.000 0.868 143 T HN 0.147 nan 8.240 nan 0.000 0.444 144 V N 1.781 121.699 119.914 0.006 0.000 2.407 144 V HA -0.169 3.951 4.120 -0.001 0.000 0.248 144 V C 2.892 178.989 176.094 0.006 0.000 1.055 144 V CA 1.610 63.913 62.300 0.006 0.000 1.049 144 V CB -1.210 30.616 31.823 0.005 0.000 0.662 144 V HN 0.548 nan 8.190 nan 0.000 0.455 145 A N -0.063 122.761 122.820 0.005 0.000 1.898 145 A HA -0.045 4.275 4.320 -0.001 0.000 0.216 145 A C 2.433 180.021 177.584 0.006 0.000 1.181 145 A CA 1.924 53.965 52.037 0.005 0.000 0.620 145 A CB -0.729 18.273 19.000 0.004 0.000 0.819 145 A HN 0.541 nan 8.150 nan 0.000 0.442 146 A N -0.018 122.805 122.820 0.006 0.000 1.858 146 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 146 A C 2.167 179.758 177.584 0.011 0.000 1.190 146 A CA 1.519 53.561 52.037 0.008 0.000 0.617 146 A CB -0.748 18.256 19.000 0.007 0.000 0.827 146 A HN 0.463 nan 8.150 nan 0.000 0.443 147 L N -0.709 120.520 121.223 0.010 0.000 2.042 147 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 147 L C 3.054 179.929 176.870 0.008 0.000 1.076 147 L CA 1.184 56.031 54.840 0.011 0.000 0.749 147 L CB -0.604 41.461 42.059 0.009 0.000 0.893 147 L HN 0.446 nan 8.230 nan 0.000 0.432 148 A N -0.384 122.440 122.820 0.007 0.000 1.897 148 A HA -0.151 4.169 4.320 -0.001 0.000 0.215 148 A C 2.371 179.960 177.584 0.008 0.000 1.181 148 A CA 2.074 54.115 52.037 0.006 0.000 0.620 148 A CB -0.829 18.175 19.000 0.006 0.000 0.821 148 A HN 0.386 nan 8.150 nan 0.000 0.443 149 T N 0.428 114.988 114.554 0.009 0.000 2.821 149 T HA 0.015 4.365 4.350 -0.001 0.000 0.267 149 T C 2.182 176.890 174.700 0.013 0.000 1.046 149 T CA 1.385 63.491 62.100 0.010 0.000 1.139 149 T CB -0.390 68.483 68.868 0.010 0.000 0.871 149 T HN 0.567 nan 8.240 nan 0.000 0.454 150 A N 1.335 124.163 122.820 0.013 0.000 1.902 150 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 150 A C 2.290 179.880 177.584 0.011 0.000 1.181 150 A CA 1.108 53.154 52.037 0.015 0.000 0.623 150 A CB -0.807 18.203 19.000 0.017 0.000 0.818 150 A HN 0.470 nan 8.150 nan 0.000 0.443 151 L N -0.733 120.494 121.223 0.006 0.000 2.093 151 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 151 L C 2.772 179.645 176.870 0.005 0.000 1.085 151 L CA 1.645 56.485 54.840 -0.000 0.000 0.755 151 L CB -0.858 41.200 42.059 -0.003 0.000 0.904 151 L HN 0.354 nan 8.230 nan 0.000 0.435 152 T N 0.374 114.936 114.554 0.012 0.000 2.708 152 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 152 T C 1.971 176.689 174.700 0.030 0.000 1.037 152 T CA 1.241 63.353 62.100 0.020 0.000 1.146 152 T CB -0.307 68.571 68.868 0.017 0.000 0.865 152 T HN 0.184 nan 8.240 nan 0.000 0.435 153 L N 0.415 121.654 121.223 0.026 0.000 2.079 153 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 153 L C 2.893 179.792 176.870 0.048 0.000 1.081 153 L CA 1.270 56.130 54.840 0.033 0.000 0.752 153 L CB -0.512 41.563 42.059 0.026 0.000 0.896 153 L HN 0.157 nan 8.230 nan 0.000 0.433 154 R N 0.136 120.658 120.500 0.036 0.000 2.091 154 R HA -0.235 4.104 4.340 -0.001 0.000 0.238 154 R C 2.273 178.618 176.300 0.074 0.000 1.136 154 R CA 1.836 57.955 56.100 0.031 0.000 0.959 154 R CB -0.001 30.288 30.300 -0.018 0.000 0.856 154 R HN 0.224 nan 8.270 nan 0.000 0.437 155 E N 0.439 120.687 120.200 0.079 0.000 2.072 155 E HA -0.097 4.252 4.350 -0.001 0.000 0.190 155 E C 1.945 178.708 176.600 0.272 0.000 0.982 155 E CA 1.063 57.571 56.400 0.181 0.000 0.803 155 E CB -0.184 29.566 29.700 0.084 0.000 0.755 155 E HN 0.329 nan 8.360 nan 0.000 0.453 156 L N 0.138 121.439 121.223 0.129 0.000 2.017 156 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 156 L C 1.712 178.611 176.870 0.049 0.000 1.073 156 L CA 0.990 55.872 54.840 0.070 0.000 0.745 156 L CB -0.331 41.752 42.059 0.041 0.000 0.894 156 L HN 0.023 nan 8.230 nan 0.000 0.432 157 R N -0.161 120.390 120.500 0.086 0.000 2.840 157 R HA 0.320 4.659 4.340 -0.001 0.000 0.282 157 R C 0.236 176.555 176.300 0.030 0.000 1.133 157 R CA -0.107 56.029 56.100 0.059 0.000 1.208 157 R CB 0.133 30.477 30.300 0.072 0.000 1.160 157 R HN 0.122 nan 8.270 nan 0.000 0.576 158 A N 2.137 124.962 122.820 0.009 0.000 2.484 158 A HA 0.179 4.498 4.320 -0.001 0.000 0.268 158 A C -0.286 177.316 177.584 0.029 0.000 1.114 158 A CA 0.253 52.260 52.037 -0.051 0.000 0.780 158 A CB -0.426 18.563 19.000 -0.019 0.000 1.061 158 A HN 0.871 nan 8.150 nan 0.000 0.505 159 H N -0.397 118.673 119.070 -0.000 0.000 2.887 159 H HA 0.770 5.326 4.556 -0.001 0.000 0.290 159 H C -0.929 174.399 175.328 -0.000 0.000 1.429 159 H CA -0.087 55.961 56.048 -0.000 0.000 1.137 159 H CB 0.776 30.538 29.762 -0.000 0.000 1.824 159 H HN 0.817 nan 8.280 nan 0.000 0.520 160 S N 0.000 115.789 115.700 0.148 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.260 58.200 0.100 0.000 1.107 160 S CB 0.000 63.270 63.200 0.117 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517