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 1dm1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSAAEADLA GKSWAPVFAN KNANGDAFLV ALFEKFPDSA NFFADFKGKS DATA SEQUENCE VADIKASPKL RDHSSTIFTR LNEFVNNAAN AGKMSAMLSQ FAKEHVGFGV DATA SEQUENCE GSAQFENVRS MFPGFVASVA APPAGADAAW TKLFGLIIDA LKAAGK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.527 174.600 -0.121 0.000 1.055 1 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 1 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 2 L N 2.471 123.610 121.223 -0.139 0.000 2.352 2 L HA 0.755 5.097 4.340 0.003 0.000 0.269 2 L C 1.090 177.892 176.870 -0.113 0.000 1.034 2 L CA 0.024 54.778 54.840 -0.144 0.000 0.806 2 L CB 1.554 43.498 42.059 -0.191 0.000 1.244 2 L HN 1.066 nan 8.230 nan 0.000 0.447 3 S N 0.412 116.052 115.700 -0.101 0.000 2.624 3 S HA 0.426 4.898 4.470 0.003 0.000 0.263 3 S C 1.221 175.770 174.600 -0.086 0.000 1.287 3 S CA -0.020 58.132 58.200 -0.080 0.000 0.990 3 S CB 0.769 63.929 63.200 -0.066 0.000 0.950 3 S HN 0.723 nan 8.310 nan 0.000 0.561 4 A N 1.400 124.179 122.820 -0.069 0.000 1.908 4 A HA 0.113 4.435 4.320 0.003 0.000 0.218 4 A C 2.425 179.967 177.584 -0.070 0.000 1.181 4 A CA 1.980 53.977 52.037 -0.067 0.000 0.627 4 A CB -1.760 17.210 19.000 -0.050 0.000 0.818 4 A HN 1.359 nan 8.150 nan 0.000 0.445 5 A N -0.255 122.528 122.820 -0.063 0.000 1.877 5 A HA -0.166 4.156 4.320 0.003 0.000 0.216 5 A C 1.918 179.453 177.584 -0.083 0.000 1.186 5 A CA 1.671 53.672 52.037 -0.060 0.000 0.620 5 A CB -0.564 18.409 19.000 -0.047 0.000 0.822 5 A HN 0.632 nan 8.150 nan 0.000 0.443 6 E N -0.182 119.957 120.200 -0.102 0.000 2.077 6 E HA -0.117 4.235 4.350 0.003 0.000 0.193 6 E C 2.325 178.804 176.600 -0.201 0.000 0.989 6 E CA 0.985 57.298 56.400 -0.146 0.000 0.800 6 E CB -0.319 29.290 29.700 -0.151 0.000 0.746 6 E HN 0.616 nan 8.360 nan 0.000 0.452 7 A N 1.515 124.225 122.820 -0.182 0.000 1.883 7 A HA -0.287 4.035 4.320 0.003 0.000 0.217 7 A C 1.937 179.421 177.584 -0.167 0.000 1.186 7 A CA 2.071 53.988 52.037 -0.200 0.000 0.624 7 A CB -0.652 18.256 19.000 -0.154 0.000 0.822 7 A HN 0.255 nan 8.150 nan 0.000 0.444 8 D N -0.973 119.360 120.400 -0.113 0.000 2.117 8 D HA -0.134 4.508 4.640 0.003 0.000 0.197 8 D C 1.704 177.963 176.300 -0.069 0.000 0.987 8 D CA 0.993 54.949 54.000 -0.073 0.000 0.829 8 D CB -0.101 40.669 40.800 -0.051 0.000 0.961 8 D HN 0.185 nan 8.370 nan 0.000 0.460 9 L N 0.507 121.675 121.223 -0.091 0.000 2.056 9 L HA 0.071 4.413 4.340 0.003 0.000 0.207 9 L C 2.435 179.240 176.870 -0.108 0.000 1.078 9 L CA 1.621 56.418 54.840 -0.071 0.000 0.749 9 L CB -1.449 40.563 42.059 -0.078 0.000 0.901 9 L HN 0.118 nan 8.230 nan 0.000 0.433 10 A N -0.634 122.014 122.820 -0.285 0.000 1.902 10 A HA -0.092 4.230 4.320 0.003 0.000 0.217 10 A C 2.415 179.907 177.584 -0.153 0.000 1.181 10 A CA 1.637 53.356 52.037 -0.530 0.000 0.623 10 A CB -1.231 17.225 19.000 -0.907 0.000 0.818 10 A HN 0.433 nan 8.150 nan 0.000 0.443 11 G N -0.387 108.360 108.800 -0.087 0.000 2.418 11 G HA2 -0.224 3.738 3.960 0.003 0.000 0.217 11 G HA3 -0.224 3.738 3.960 0.003 0.000 0.217 11 G C 1.700 176.695 174.900 0.159 0.000 1.158 11 G CA 1.117 46.253 45.100 0.060 0.000 0.771 11 G HN 0.569 nan 8.290 nan 0.000 0.545 12 K N 0.789 121.251 120.400 0.102 0.000 2.057 12 K HA -0.075 4.247 4.320 0.003 0.000 0.206 12 K C 2.983 179.690 176.600 0.178 0.000 1.050 12 K CA 1.517 57.873 56.287 0.115 0.000 0.935 12 K CB -0.171 32.372 32.500 0.070 0.000 0.715 12 K HN 0.453 nan 8.250 nan 0.000 0.439 13 S N 0.347 116.194 115.700 0.245 0.000 2.453 13 S HA -0.144 4.328 4.470 0.003 0.000 0.231 13 S C 1.652 176.526 174.600 0.457 0.000 1.005 13 S CA 0.194 58.596 58.200 0.336 0.000 0.949 13 S CB -0.432 63.044 63.200 0.460 0.000 0.774 13 S HN 0.543 nan 8.310 nan 0.000 0.510 14 W N 1.876 123.364 121.300 0.313 0.000 2.737 14 W HA 0.244 4.905 4.660 0.003 0.000 0.262 14 W C 2.123 178.762 176.519 0.200 0.000 1.282 14 W CA 0.380 57.911 57.345 0.311 0.000 1.386 14 W CB -0.072 29.593 29.460 0.342 0.000 1.099 14 W HN 0.447 nan 8.180 nan 0.000 0.621 15 A N 2.187 125.107 122.820 0.168 0.000 1.883 15 A HA -0.202 4.120 4.320 0.003 0.000 0.217 15 A C -0.244 177.320 177.584 -0.034 0.000 1.186 15 A CA 1.907 53.969 52.037 0.042 0.000 0.624 15 A CB -2.154 16.902 19.000 0.093 0.000 0.822 15 A HN 0.215 nan 8.150 nan 0.000 0.444 16 P HA -0.039 nan 4.420 nan 0.000 0.221 16 P C 1.503 178.741 177.300 -0.103 0.000 1.150 16 P CA 1.030 64.103 63.100 -0.046 0.000 0.800 16 P CB -0.186 31.499 31.700 -0.025 0.000 0.787 17 V N -0.941 118.872 119.914 -0.168 0.000 2.379 17 V HA -0.173 3.949 4.120 0.003 0.000 0.245 17 V C 2.264 178.190 176.094 -0.280 0.000 1.044 17 V CA 1.478 63.648 62.300 -0.217 0.000 1.036 17 V CB -1.332 30.336 31.823 -0.259 0.000 0.664 17 V HN -0.034 nan 8.190 nan 0.000 0.453 18 F N 1.316 120.803 119.950 -0.772 0.000 2.367 18 F HA 0.116 4.644 4.527 0.003 0.000 0.298 18 F C 2.236 177.898 175.800 -0.230 0.000 1.094 18 F CA 0.673 58.294 58.000 -0.631 0.000 1.409 18 F CB -0.366 38.103 39.000 -0.886 0.000 1.064 18 F HN 0.067 nan 8.300 nan 0.000 0.528 19 A N -0.265 122.468 122.820 -0.144 0.000 2.019 19 A HA -0.201 4.121 4.320 0.003 0.000 0.219 19 A C 1.387 178.883 177.584 -0.147 0.000 1.164 19 A CA 1.651 53.613 52.037 -0.124 0.000 0.644 19 A CB -0.691 18.276 19.000 -0.055 0.000 0.805 19 A HN 0.387 nan 8.150 nan 0.000 0.449 20 N N -0.581 118.045 118.700 -0.125 0.000 2.699 20 N HA 0.124 4.866 4.740 0.003 0.000 0.317 20 N C 0.684 176.151 175.510 -0.072 0.000 1.661 20 N CA 0.007 53.003 53.050 -0.089 0.000 0.979 20 N CB -0.061 38.394 38.487 -0.053 0.000 1.329 20 N HN 0.436 nan 8.380 nan 0.000 0.497 21 K N 0.587 120.895 120.400 -0.154 0.000 2.052 21 K HA -0.229 4.093 4.320 0.003 0.000 0.215 21 K C 1.062 177.634 176.600 -0.047 0.000 1.053 21 K CA 2.103 58.336 56.287 -0.090 0.000 0.934 21 K CB -0.036 32.226 32.500 -0.398 0.000 0.717 21 K HN 0.432 nan 8.250 nan 0.000 0.450 22 N N -0.302 118.351 118.700 -0.078 0.000 2.058 22 N HA -0.154 4.588 4.740 0.003 0.000 0.191 22 N C 1.898 177.359 175.510 -0.080 0.000 1.037 22 N CA 1.097 54.105 53.050 -0.070 0.000 0.848 22 N CB -0.233 38.224 38.487 -0.049 0.000 1.021 22 N HN 0.330 nan 8.380 nan 0.000 0.422 23 A N 1.272 124.059 122.820 -0.055 0.000 1.930 23 A HA -0.082 4.240 4.320 0.003 0.000 0.217 23 A C 1.855 179.427 177.584 -0.020 0.000 1.175 23 A CA 1.251 53.265 52.037 -0.038 0.000 0.627 23 A CB -0.282 18.704 19.000 -0.023 0.000 0.815 23 A HN 0.220 nan 8.150 nan 0.000 0.443 24 N N 0.140 118.848 118.700 0.014 0.000 2.270 24 N HA -0.063 4.679 4.740 0.003 0.000 0.181 24 N C 1.815 177.276 175.510 -0.080 0.000 1.016 24 N CA 1.244 54.391 53.050 0.162 0.000 0.870 24 N CB -0.618 38.069 38.487 0.333 0.000 0.979 24 N HN 0.459 nan 8.380 nan 0.000 0.431 25 G N 1.027 109.455 108.800 -0.620 0.000 2.402 25 G HA2 -0.206 3.756 3.960 0.003 0.000 0.216 25 G HA3 -0.206 3.756 3.960 0.003 0.000 0.216 25 G C 1.178 175.833 174.900 -0.409 0.000 1.162 25 G CA 0.674 45.058 45.100 -1.192 0.000 0.777 25 G HN 0.187 nan 8.290 nan 0.000 0.539 26 D N 1.057 121.322 120.400 -0.225 0.000 2.117 26 D HA -0.034 4.608 4.640 0.003 0.000 0.197 26 D C 2.796 179.011 176.300 -0.143 0.000 0.987 26 D CA 1.302 55.215 54.000 -0.145 0.000 0.829 26 D CB -0.456 40.291 40.800 -0.088 0.000 0.961 26 D HN 0.300 nan 8.370 nan 0.000 0.460 27 A N 0.129 122.914 122.820 -0.057 0.000 1.969 27 A HA -0.129 4.194 4.320 0.003 0.000 0.218 27 A C 2.052 179.596 177.584 -0.066 0.000 1.169 27 A CA 0.839 52.885 52.037 0.015 0.000 0.635 27 A CB -0.885 18.228 19.000 0.188 0.000 0.810 27 A HN 0.260 nan 8.150 nan 0.000 0.445 28 F N 0.287 120.035 119.950 -0.336 0.000 2.069 28 F HA -0.174 4.355 4.527 0.003 0.000 0.298 28 F C 1.798 177.303 175.800 -0.492 0.000 1.113 28 F CA 1.938 59.485 58.000 -0.755 0.000 1.214 28 F CB -0.478 38.115 39.000 -0.677 0.000 0.978 28 F HN 0.186 nan 8.300 nan 0.000 0.474 29 L N -0.001 120.770 121.223 -0.753 0.000 2.093 29 L HA -0.113 4.229 4.340 0.003 0.000 0.208 29 L C 2.307 178.544 176.870 -1.054 0.000 1.085 29 L CA 1.351 55.590 54.840 -1.003 0.000 0.755 29 L CB -0.887 40.792 42.059 -0.633 0.000 0.904 29 L HN 0.114 nan 8.230 nan 0.000 0.435 30 V N -0.367 119.190 119.914 -0.594 0.000 2.343 30 V HA -0.284 3.838 4.120 0.003 0.000 0.247 30 V C 2.710 178.624 176.094 -0.299 0.000 1.051 30 V CA 1.580 63.671 62.300 -0.349 0.000 1.036 30 V CB -1.153 30.554 31.823 -0.193 0.000 0.654 30 V HN 0.566 nan 8.190 nan 0.000 0.451 31 A N -0.326 122.292 122.820 -0.337 0.000 1.930 31 A HA -0.166 4.156 4.320 0.003 0.000 0.217 31 A C 2.139 179.560 177.584 -0.271 0.000 1.175 31 A CA 1.914 53.808 52.037 -0.239 0.000 0.627 31 A CB -0.505 18.404 19.000 -0.152 0.000 0.815 31 A HN 0.463 nan 8.150 nan 0.000 0.443 32 L N -1.380 119.544 121.223 -0.497 0.000 2.017 32 L HA -0.068 4.274 4.340 0.003 0.000 0.208 32 L C 2.042 178.898 176.870 -0.023 0.000 1.073 32 L CA 1.994 56.641 54.840 -0.321 0.000 0.745 32 L CB -0.696 40.946 42.059 -0.697 0.000 0.894 32 L HN 0.316 nan 8.230 nan 0.000 0.432 33 F N 0.310 120.153 119.950 -0.178 0.000 2.293 33 F HA -0.069 4.460 4.527 0.003 0.000 0.300 33 F C 2.499 178.230 175.800 -0.116 0.000 1.086 33 F CA 0.924 58.849 58.000 -0.126 0.000 1.375 33 F CB -0.961 37.913 39.000 -0.209 0.000 1.045 33 F HN 0.271 nan 8.300 nan 0.000 0.516 34 E N 0.272 120.488 120.200 0.027 0.000 2.072 34 E HA -0.172 4.180 4.350 0.003 0.000 0.190 34 E C 1.773 178.305 176.600 -0.112 0.000 0.982 34 E CA 1.152 57.526 56.400 -0.043 0.000 0.803 34 E CB -0.115 29.543 29.700 -0.069 0.000 0.755 34 E HN 0.352 nan 8.360 nan 0.000 0.453 35 K N -0.278 120.006 120.400 -0.193 0.000 2.455 35 K HA 0.108 4.430 4.320 0.003 0.000 0.206 35 K C -0.621 175.595 176.600 -0.640 0.000 1.027 35 K CA -0.132 55.923 56.287 -0.387 0.000 1.113 35 K CB 0.412 32.616 32.500 -0.494 0.000 0.850 35 K HN -0.095 nan 8.250 nan 0.000 0.503 36 F N 1.384 121.349 119.950 0.026 0.000 2.660 36 F HA 0.362 4.891 4.527 0.003 0.000 0.352 36 F C -2.063 173.789 175.800 0.086 0.000 1.257 36 F CA -2.456 55.574 58.000 0.050 0.000 1.200 36 F CB 1.741 40.768 39.000 0.044 0.000 1.473 36 F HN -0.068 nan 8.300 nan 0.000 0.561 37 P HA -0.179 nan 4.420 nan 0.000 0.221 37 P C 1.133 178.467 177.300 0.057 0.000 1.145 37 P CA 1.434 64.576 63.100 0.070 0.000 0.795 37 P CB 0.157 31.861 31.700 0.007 0.000 0.775 38 D N -1.026 119.447 120.400 0.121 0.000 2.312 38 D HA -0.052 4.590 4.640 0.003 0.000 0.211 38 D C 1.386 177.819 176.300 0.222 0.000 0.964 38 D CA 0.531 54.592 54.000 0.102 0.000 0.877 38 D CB -0.700 40.164 40.800 0.106 0.000 0.924 38 D HN 0.078 nan 8.370 nan 0.000 0.515 39 S N 0.937 116.839 115.700 0.337 0.000 2.387 39 S HA -0.139 4.333 4.470 0.003 0.000 0.230 39 S C 2.190 177.070 174.600 0.467 0.000 1.035 39 S CA 1.222 59.726 58.200 0.507 0.000 1.014 39 S CB -0.259 63.266 63.200 0.542 0.000 0.836 39 S HN 0.556 nan 8.310 nan 0.000 0.466 40 A N 2.055 124.835 122.820 -0.067 0.000 2.067 40 A HA -0.051 4.271 4.320 0.003 0.000 0.219 40 A C 1.703 179.304 177.584 0.027 0.000 1.158 40 A CA 1.052 52.824 52.037 -0.442 0.000 0.661 40 A CB -0.395 18.057 19.000 -0.913 0.000 0.801 40 A HN 0.427 nan 8.150 nan 0.000 0.452 41 N N -0.864 117.839 118.700 0.006 0.000 2.550 41 N HA -0.003 4.739 4.740 0.003 0.000 0.186 41 N C 0.675 176.108 175.510 -0.128 0.000 1.110 41 N CA 0.684 53.681 53.050 -0.089 0.000 0.912 41 N CB -0.417 37.952 38.487 -0.197 0.000 0.968 41 N HN 0.560 nan 8.380 nan 0.000 0.448 42 F N -0.368 119.630 119.950 0.080 0.000 2.615 42 F HA 0.151 4.679 4.527 0.003 0.000 0.297 42 F C 0.363 176.065 175.800 -0.163 0.000 1.124 42 F CA 0.157 58.133 58.000 -0.039 0.000 1.451 42 F CB -0.067 38.884 39.000 -0.082 0.000 1.103 42 F HN -0.168 nan 8.300 nan 0.000 0.569 43 F N -0.322 119.664 119.950 0.060 0.000 2.405 43 F HA 0.438 4.967 4.527 0.003 0.000 0.355 43 F C 1.203 176.888 175.800 -0.192 0.000 1.121 43 F CA -0.876 57.042 58.000 -0.137 0.000 1.112 43 F CB 0.890 39.755 39.000 -0.225 0.000 1.126 43 F HN -0.134 nan 8.300 nan 0.000 0.481 44 A N 2.171 124.947 122.820 -0.073 0.000 1.940 44 A HA -0.173 4.149 4.320 0.003 0.000 0.219 44 A C 1.916 179.440 177.584 -0.099 0.000 1.176 44 A CA 1.850 53.843 52.037 -0.073 0.000 0.631 44 A CB -0.435 18.520 19.000 -0.075 0.000 0.814 44 A HN 0.739 nan 8.150 nan 0.000 0.446 45 D N -1.379 118.889 120.400 -0.221 0.000 2.264 45 D HA -0.054 4.588 4.640 0.003 0.000 0.208 45 D C 0.777 176.923 176.300 -0.258 0.000 0.966 45 D CA 0.991 54.810 54.000 -0.302 0.000 0.864 45 D CB -0.134 40.361 40.800 -0.508 0.000 0.933 45 D HN 0.519 nan 8.370 nan 0.000 0.499 46 F N 0.291 120.240 119.950 -0.002 0.000 2.724 46 F HA 0.176 4.706 4.527 0.004 0.000 0.306 46 F C 0.848 176.584 175.800 -0.107 0.000 1.100 46 F CA -0.847 57.097 58.000 -0.094 0.000 1.255 46 F CB -0.211 38.639 39.000 -0.249 0.000 1.072 46 F HN -0.331 nan 8.300 nan 0.000 0.589 47 K N 1.340 121.790 120.400 0.084 0.000 2.466 47 K HA 0.309 4.631 4.320 0.003 0.000 0.278 47 K C 1.223 177.821 176.600 -0.004 0.000 1.048 47 K CA 1.012 57.307 56.287 0.012 0.000 1.088 47 K CB -0.247 32.245 32.500 -0.013 0.000 0.884 47 K HN 0.447 nan 8.250 nan 0.000 0.478 48 G N 3.405 112.188 108.800 -0.028 0.000 2.217 48 G HA2 -0.281 3.681 3.960 0.003 0.000 0.246 48 G HA3 -0.281 3.681 3.960 0.003 0.000 0.246 48 G C -0.285 174.599 174.900 -0.026 0.000 0.990 48 G CA 0.423 45.506 45.100 -0.028 0.000 0.627 48 G HN 0.599 nan 8.290 nan 0.000 0.522 49 K N 1.464 121.852 120.400 -0.019 0.000 2.118 49 K HA 0.554 4.876 4.320 0.003 0.000 0.264 49 K C 1.007 177.570 176.600 -0.062 0.000 1.000 49 K CA 0.185 56.458 56.287 -0.023 0.000 0.929 49 K CB 1.290 33.798 32.500 0.014 0.000 1.021 49 K HN 0.440 nan 8.250 nan 0.000 0.463 50 S N 0.023 115.691 115.700 -0.053 0.000 2.634 50 S HA 0.049 4.521 4.470 0.003 0.000 0.261 50 S C 1.391 175.939 174.600 -0.087 0.000 1.271 50 S CA -0.894 57.266 58.200 -0.066 0.000 0.985 50 S CB 0.853 64.026 63.200 -0.045 0.000 0.968 50 S HN 0.324 nan 8.310 nan 0.000 0.568 51 V N 1.134 120.998 119.914 -0.083 0.000 2.626 51 V HA -0.109 4.013 4.120 0.003 0.000 0.252 51 V C 2.805 178.858 176.094 -0.067 0.000 1.067 51 V CA 2.005 64.256 62.300 -0.081 0.000 1.081 51 V CB -1.792 30.001 31.823 -0.050 0.000 0.686 51 V HN 0.975 nan 8.190 nan 0.000 0.468 52 A N -0.176 122.614 122.820 -0.050 0.000 1.898 52 A HA -0.225 4.097 4.320 0.003 0.000 0.216 52 A C 2.054 179.618 177.584 -0.034 0.000 1.181 52 A CA 1.821 53.835 52.037 -0.038 0.000 0.620 52 A CB -0.481 18.502 19.000 -0.029 0.000 0.819 52 A HN 0.552 nan 8.150 nan 0.000 0.442 53 D N -0.099 120.282 120.400 -0.032 0.000 2.144 53 D HA -0.092 4.550 4.640 0.003 0.000 0.200 53 D C 1.886 178.176 176.300 -0.017 0.000 0.978 53 D CA 1.219 55.211 54.000 -0.014 0.000 0.833 53 D CB -0.170 40.628 40.800 -0.004 0.000 0.961 53 D HN 0.524 nan 8.370 nan 0.000 0.470 54 I N 1.154 121.681 120.570 -0.072 0.000 2.252 54 I HA -0.222 3.950 4.170 0.003 0.000 0.245 54 I C 2.287 178.346 176.117 -0.097 0.000 1.102 54 I CA 0.998 62.210 61.300 -0.148 0.000 1.385 54 I CB -0.109 37.670 38.000 -0.368 0.000 1.064 54 I HN -0.147 nan 8.210 nan 0.000 0.414 55 K N 0.876 121.230 120.400 -0.077 0.000 2.211 55 K HA -0.133 4.189 4.320 0.003 0.000 0.204 55 K C 1.798 178.383 176.600 -0.025 0.000 1.047 55 K CA 1.478 57.733 56.287 -0.055 0.000 0.935 55 K CB -0.164 32.308 32.500 -0.047 0.000 0.728 55 K HN 0.346 nan 8.250 nan 0.000 0.452 56 A N 0.559 123.373 122.820 -0.010 0.000 2.348 56 A HA 0.077 4.399 4.320 0.003 0.000 0.224 56 A C 0.725 178.326 177.584 0.028 0.000 1.227 56 A CA -0.231 51.809 52.037 0.005 0.000 0.885 56 A CB 0.308 19.309 19.000 0.003 0.000 0.933 56 A HN 0.136 nan 8.150 nan 0.000 0.506 57 S N 0.666 116.398 115.700 0.053 0.000 2.565 57 S HA 0.368 4.840 4.470 0.003 0.000 0.274 57 S C -1.369 173.290 174.600 0.098 0.000 1.309 57 S CA -1.209 57.050 58.200 0.099 0.000 1.043 57 S CB 0.881 64.199 63.200 0.197 0.000 0.939 57 S HN 0.183 nan 8.310 nan 0.000 0.504 58 P HA 0.031 nan 4.420 nan 0.000 0.226 58 P C 0.688 178.034 177.300 0.077 0.000 1.153 58 P CA 0.643 63.778 63.100 0.059 0.000 0.777 58 P CB 0.113 31.834 31.700 0.036 0.000 0.794 59 K N -0.440 120.039 120.400 0.132 0.000 2.439 59 K HA -0.004 4.318 4.320 0.003 0.000 0.197 59 K C 1.839 178.619 176.600 0.301 0.000 1.041 59 K CA 0.264 56.638 56.287 0.144 0.000 0.970 59 K CB -1.024 31.555 32.500 0.132 0.000 0.773 59 K HN 0.194 nan 8.250 nan 0.000 0.479 60 L N 1.530 122.945 121.223 0.321 0.000 2.012 60 L HA -0.185 4.157 4.340 0.003 0.000 0.210 60 L C 2.497 179.461 176.870 0.158 0.000 1.073 60 L CA 1.811 56.816 54.840 0.275 0.000 0.748 60 L CB -0.394 41.713 42.059 0.081 0.000 0.891 60 L HN -0.017 nan 8.230 nan 0.000 0.431 61 R N 0.127 120.672 120.500 0.075 0.000 2.081 61 R HA -0.153 4.189 4.340 0.003 0.000 0.235 61 R C 1.906 178.218 176.300 0.020 0.000 1.131 61 R CA 1.899 58.017 56.100 0.030 0.000 0.960 61 R CB -0.934 29.373 30.300 0.012 0.000 0.856 61 R HN 0.481 nan 8.270 nan 0.000 0.436 62 D N -0.290 120.090 120.400 -0.034 0.000 2.092 62 D HA -0.184 4.459 4.640 0.003 0.000 0.193 62 D C 1.892 178.113 176.300 -0.133 0.000 0.994 62 D CA 1.507 55.426 54.000 -0.136 0.000 0.828 62 D CB -0.475 40.139 40.800 -0.311 0.000 0.963 62 D HN 0.434 nan 8.370 nan 0.000 0.450 63 H N 0.213 119.378 119.070 0.158 0.000 2.357 63 H HA -0.028 4.530 4.556 0.003 0.000 0.301 63 H C 2.406 177.867 175.328 0.221 0.000 1.082 63 H CA 1.518 57.699 56.048 0.222 0.000 1.342 63 H CB -0.354 29.559 29.762 0.252 0.000 1.389 63 H HN 0.174 nan 8.280 nan 0.000 0.511 64 S N 0.908 116.746 115.700 0.230 0.000 2.383 64 S HA -0.143 4.329 4.470 0.003 0.000 0.227 64 S C 2.402 177.091 174.600 0.149 0.000 1.026 64 S CA 1.354 59.635 58.200 0.135 0.000 0.981 64 S CB -0.391 62.796 63.200 -0.023 0.000 0.818 64 S HN 0.491 nan 8.310 nan 0.000 0.472 65 S N 0.988 116.774 115.700 0.143 0.000 2.387 65 S HA -0.063 4.409 4.470 0.003 0.000 0.226 65 S C 1.919 176.696 174.600 0.295 0.000 1.026 65 S CA 1.262 59.578 58.200 0.194 0.000 0.972 65 S CB -1.480 61.798 63.200 0.129 0.000 0.814 65 S HN 0.548 nan 8.310 nan 0.000 0.477 66 T N 3.079 117.795 114.554 0.270 0.000 2.708 66 T HA 0.057 4.409 4.350 0.003 0.000 0.266 66 T C 1.707 176.653 174.700 0.411 0.000 1.037 66 T CA 1.607 63.892 62.100 0.309 0.000 1.146 66 T CB -0.549 68.489 68.868 0.284 0.000 0.865 66 T HN 0.384 nan 8.240 nan 0.000 0.435 67 I N 0.143 121.000 120.570 0.479 0.000 2.127 67 I HA -0.180 3.992 4.170 0.003 0.000 0.241 67 I C 2.103 178.607 176.117 0.645 0.000 1.075 67 I CA 1.443 63.087 61.300 0.572 0.000 1.334 67 I CB -0.370 37.999 38.000 0.615 0.000 1.040 67 I HN 0.150 nan 8.210 nan 0.000 0.405 68 F N 1.033 121.229 119.950 0.411 0.000 2.234 68 F HA -0.155 4.373 4.527 0.003 0.000 0.299 68 F C 2.723 178.862 175.800 0.566 0.000 1.087 68 F CA 1.289 59.623 58.000 0.557 0.000 1.340 68 F CB -1.305 38.031 39.000 0.560 0.000 1.031 68 F HN 0.033 nan 8.300 nan 0.000 0.500 69 T N -0.695 114.215 114.554 0.593 0.000 2.777 69 T HA -0.204 4.148 4.350 0.003 0.000 0.266 69 T C 2.086 176.942 174.700 0.261 0.000 1.040 69 T CA 1.567 63.926 62.100 0.432 0.000 1.141 69 T CB -0.138 68.928 68.868 0.330 0.000 0.868 69 T HN 0.059 nan 8.240 nan 0.000 0.444 70 R N 0.629 121.284 120.500 0.258 0.000 2.161 70 R HA 0.253 4.595 4.340 0.003 0.000 0.213 70 R C 2.197 178.533 176.300 0.060 0.000 1.055 70 R CA 0.764 56.941 56.100 0.128 0.000 0.996 70 R CB -0.702 29.747 30.300 0.249 0.000 0.901 70 R HN 0.324 nan 8.270 nan 0.000 0.456 71 L N 0.694 121.994 121.223 0.129 0.000 2.046 71 L HA -0.181 4.161 4.340 0.003 0.000 0.208 71 L C 1.916 178.584 176.870 -0.335 0.000 1.077 71 L CA 1.824 56.606 54.840 -0.095 0.000 0.747 71 L CB -0.497 41.368 42.059 -0.323 0.000 0.896 71 L HN 0.360 nan 8.230 nan 0.000 0.432 72 N N 0.192 118.774 118.700 -0.198 0.000 2.094 72 N HA -0.256 4.486 4.740 0.003 0.000 0.191 72 N C 1.672 177.041 175.510 -0.235 0.000 1.023 72 N CA 1.747 54.642 53.050 -0.258 0.000 0.857 72 N CB 0.044 38.326 38.487 -0.342 0.000 1.013 72 N HN 0.325 nan 8.380 nan 0.000 0.426 73 E N -1.234 118.863 120.200 -0.173 0.000 2.077 73 E HA -0.162 4.190 4.350 0.003 0.000 0.193 73 E C 1.667 178.119 176.600 -0.247 0.000 0.989 73 E CA 0.967 57.246 56.400 -0.202 0.000 0.800 73 E CB -0.222 29.340 29.700 -0.230 0.000 0.746 73 E HN 0.394 nan 8.360 nan 0.000 0.452 74 F N 0.479 120.264 119.950 -0.275 0.000 2.134 74 F HA -0.209 4.321 4.527 0.005 0.000 0.299 74 F C 2.316 177.892 175.800 -0.374 0.000 1.097 74 F CA 0.842 58.637 58.000 -0.341 0.000 1.264 74 F CB -0.646 38.085 39.000 -0.448 0.000 1.001 74 F HN -0.120 nan 8.300 nan 0.000 0.479 75 V N 0.040 119.801 119.914 -0.255 0.000 2.295 75 V HA -0.313 3.809 4.120 0.003 0.000 0.246 75 V C 1.637 177.598 176.094 -0.221 0.000 1.049 75 V CA 2.318 64.406 62.300 -0.353 0.000 1.024 75 V CB -0.801 30.690 31.823 -0.553 0.000 0.648 75 V HN 0.359 nan 8.190 nan 0.000 0.447 76 N N 0.255 118.852 118.700 -0.171 0.000 2.494 76 N HA -0.034 4.708 4.740 0.003 0.000 0.182 76 N C 1.026 176.473 175.510 -0.105 0.000 1.076 76 N CA 0.422 53.406 53.050 -0.112 0.000 0.908 76 N CB 0.015 38.454 38.487 -0.081 0.000 0.967 76 N HN 0.444 nan 8.380 nan 0.000 0.449 77 N N 0.089 118.720 118.700 -0.116 0.000 2.214 77 N HA 0.165 4.907 4.740 0.003 0.000 0.214 77 N C 0.814 176.267 175.510 -0.096 0.000 1.132 77 N CA -0.006 52.985 53.050 -0.098 0.000 0.856 77 N CB 0.642 39.064 38.487 -0.108 0.000 1.020 77 N HN 0.147 nan 8.380 nan 0.000 0.509 78 A N 0.852 123.598 122.820 -0.123 0.000 1.972 78 A HA 0.007 4.329 4.320 0.003 0.000 0.219 78 A C 2.037 179.546 177.584 -0.126 0.000 1.169 78 A CA 1.656 53.608 52.037 -0.142 0.000 0.635 78 A CB -0.180 18.687 19.000 -0.222 0.000 0.810 78 A HN 0.254 nan 8.150 nan 0.000 0.446 79 A N -0.670 122.083 122.820 -0.111 0.000 2.278 79 A HA 0.136 4.458 4.320 0.003 0.000 0.212 79 A C 0.793 178.332 177.584 -0.074 0.000 1.213 79 A CA 0.086 52.068 52.037 -0.093 0.000 0.840 79 A CB -0.385 18.563 19.000 -0.086 0.000 0.866 79 A HN 0.384 nan 8.150 nan 0.000 0.489 80 N N 0.722 119.380 118.700 -0.070 0.000 2.589 80 N HA 0.428 5.170 4.740 0.003 0.000 0.232 80 N C 0.865 176.342 175.510 -0.054 0.000 1.015 80 N CA 0.450 53.466 53.050 -0.057 0.000 0.931 80 N CB 1.140 39.594 38.487 -0.055 0.000 1.150 80 N HN 0.107 nan 8.380 nan 0.000 0.512 81 A N 2.929 125.718 122.820 -0.051 0.000 1.972 81 A HA -0.024 4.298 4.320 0.003 0.000 0.219 81 A C 1.844 179.404 177.584 -0.040 0.000 1.169 81 A CA 1.799 53.807 52.037 -0.048 0.000 0.635 81 A CB -0.683 18.290 19.000 -0.045 0.000 0.810 81 A HN 0.638 nan 8.150 nan 0.000 0.446 82 G N -0.581 108.197 108.800 -0.037 0.000 2.408 82 G HA2 -0.142 3.820 3.960 0.003 0.000 0.215 82 G HA3 -0.142 3.820 3.960 0.003 0.000 0.215 82 G C 1.615 176.494 174.900 -0.034 0.000 1.156 82 G CA 1.194 46.275 45.100 -0.032 0.000 0.793 82 G HN 0.505 nan 8.290 nan 0.000 0.535 83 K N 0.012 120.387 120.400 -0.041 0.000 2.057 83 K HA 0.086 4.408 4.320 0.003 0.000 0.206 83 K C 2.523 179.094 176.600 -0.049 0.000 1.050 83 K CA 0.863 57.120 56.287 -0.050 0.000 0.935 83 K CB -0.273 32.193 32.500 -0.058 0.000 0.715 83 K HN 0.095 nan 8.250 nan 0.000 0.439 84 M N 0.325 119.901 119.600 -0.039 0.000 2.108 84 M HA -0.140 4.342 4.480 0.003 0.000 0.261 84 M C 2.380 178.681 176.300 0.003 0.000 1.066 84 M CA 1.769 57.063 55.300 -0.011 0.000 1.107 84 M CB -1.234 31.349 32.600 -0.029 0.000 1.356 84 M HN 0.290 nan 8.290 nan 0.000 0.406 85 S N 0.308 115.998 115.700 -0.017 0.000 2.368 85 S HA -0.092 4.380 4.470 0.003 0.000 0.225 85 S C 2.008 176.606 174.600 -0.002 0.000 1.030 85 S CA 1.586 59.778 58.200 -0.014 0.000 0.999 85 S CB -0.119 63.068 63.200 -0.022 0.000 0.844 85 S HN 0.478 nan 8.310 nan 0.000 0.459 86 A N 1.367 124.181 122.820 -0.011 0.000 1.929 86 A HA 0.111 4.433 4.320 0.003 0.000 0.216 86 A C 2.301 179.885 177.584 -0.001 0.000 1.176 86 A CA 1.419 53.450 52.037 -0.009 0.000 0.628 86 A CB -0.620 18.367 19.000 -0.021 0.000 0.816 86 A HN 0.638 nan 8.150 nan 0.000 0.444 87 M N -0.671 118.917 119.600 -0.021 0.000 2.159 87 M HA -0.085 4.397 4.480 0.003 0.000 0.263 87 M C 2.066 178.432 176.300 0.110 0.000 1.063 87 M CA 1.295 56.562 55.300 -0.056 0.000 1.110 87 M CB -0.475 31.966 32.600 -0.266 0.000 1.374 87 M HN 0.361 nan 8.290 nan 0.000 0.411 88 L N -0.412 120.911 121.223 0.167 0.000 2.056 88 L HA -0.158 4.184 4.340 0.003 0.000 0.207 88 L C 2.810 179.770 176.870 0.150 0.000 1.078 88 L CA 1.480 56.431 54.840 0.185 0.000 0.749 88 L CB -0.583 41.505 42.059 0.049 0.000 0.901 88 L HN 0.397 nan 8.230 nan 0.000 0.433 89 S N -1.121 114.628 115.700 0.082 0.000 2.436 89 S HA -0.205 4.267 4.470 0.003 0.000 0.228 89 S C 1.886 176.526 174.600 0.068 0.000 1.014 89 S CA 0.756 58.990 58.200 0.056 0.000 0.950 89 S CB -0.178 63.034 63.200 0.021 0.000 0.784 89 S HN 0.441 nan 8.310 nan 0.000 0.504 90 Q N 0.209 120.057 119.800 0.081 0.000 1.998 90 Q HA -0.231 4.111 4.340 0.003 0.000 0.209 90 Q C 1.912 177.990 176.000 0.131 0.000 1.002 90 Q CA 2.162 58.014 55.803 0.081 0.000 0.858 90 Q CB -0.464 28.316 28.738 0.070 0.000 0.932 90 Q HN 0.655 nan 8.270 nan 0.000 0.416 91 F N 0.401 120.392 119.950 0.068 0.000 2.134 91 F HA -0.165 4.364 4.527 0.003 0.000 0.299 91 F C 2.065 177.945 175.800 0.133 0.000 1.097 91 F CA 1.613 59.704 58.000 0.152 0.000 1.264 91 F CB -0.482 38.653 39.000 0.224 0.000 1.001 91 F HN 0.217 nan 8.300 nan 0.000 0.479 92 A N 0.152 123.091 122.820 0.198 0.000 1.902 92 A HA -0.196 4.126 4.320 0.003 0.000 0.217 92 A C 2.217 179.781 177.584 -0.034 0.000 1.181 92 A CA 1.876 53.941 52.037 0.047 0.000 0.623 92 A CB -0.671 18.353 19.000 0.040 0.000 0.818 92 A HN 0.451 nan 8.150 nan 0.000 0.443 93 K N -0.230 120.148 120.400 -0.036 0.000 2.026 93 K HA -0.155 4.167 4.320 0.003 0.000 0.208 93 K C 1.990 178.465 176.600 -0.209 0.000 1.048 93 K CA 1.656 57.886 56.287 -0.096 0.000 0.929 93 K CB -0.210 32.249 32.500 -0.070 0.000 0.713 93 K HN 0.629 nan 8.250 nan 0.000 0.439 94 E N -0.187 119.872 120.200 -0.234 0.000 2.058 94 E HA -0.226 4.127 4.350 0.003 0.000 0.194 94 E C 2.013 178.121 176.600 -0.821 0.000 0.997 94 E CA 1.546 57.660 56.400 -0.478 0.000 0.801 94 E CB -0.163 29.355 29.700 -0.304 0.000 0.746 94 E HN 0.410 nan 8.360 nan 0.000 0.450 95 H N -0.382 118.399 119.070 -0.481 0.000 2.363 95 H HA -0.039 4.519 4.556 0.004 0.000 0.301 95 H C 2.114 177.296 175.328 -0.244 0.000 1.074 95 H CA 1.070 56.928 56.048 -0.316 0.000 1.354 95 H CB -0.063 29.563 29.762 -0.225 0.000 1.397 95 H HN -0.055 nan 8.280 nan 0.000 0.516 96 V N 0.136 119.978 119.914 -0.121 0.000 2.469 96 V HA -0.220 3.902 4.120 0.003 0.000 0.251 96 V C 2.582 178.578 176.094 -0.162 0.000 1.064 96 V CA 1.902 64.150 62.300 -0.087 0.000 1.066 96 V CB -1.051 30.732 31.823 -0.066 0.000 0.667 96 V HN 0.674 nan 8.190 nan 0.000 0.461 97 G N -0.654 107.940 108.800 -0.343 0.000 2.479 97 G HA2 -0.222 3.740 3.960 0.003 0.000 0.220 97 G HA3 -0.222 3.740 3.960 0.003 0.000 0.220 97 G C 1.023 175.721 174.900 -0.337 0.000 1.115 97 G CA 0.616 45.477 45.100 -0.398 0.000 0.757 97 G HN 0.564 nan 8.290 nan 0.000 0.560 98 F N 0.235 120.134 119.950 -0.085 0.000 2.641 98 F HA 0.413 4.942 4.527 0.002 0.000 0.302 98 F C 1.838 177.653 175.800 0.025 0.000 1.098 98 F CA -0.879 57.077 58.000 -0.074 0.000 1.318 98 F CB 0.043 38.938 39.000 -0.175 0.000 1.035 98 F HN 0.190 nan 8.300 nan 0.000 0.551 99 G N 0.487 109.378 108.800 0.152 0.000 2.143 99 G HA2 -0.245 3.717 3.960 0.003 0.000 0.249 99 G HA3 -0.245 3.717 3.960 0.003 0.000 0.249 99 G C -0.027 175.020 174.900 0.244 0.000 0.981 99 G CA 0.138 45.363 45.100 0.208 0.000 0.665 99 G HN 0.184 nan 8.290 nan 0.000 0.528 100 V N 0.479 120.465 119.914 0.120 0.000 2.509 100 V HA 0.762 4.884 4.120 0.003 0.000 0.284 100 V C 1.122 177.250 176.094 0.056 0.000 1.047 100 V CA 0.332 62.600 62.300 -0.053 0.000 0.952 100 V CB 1.369 33.202 31.823 0.017 0.000 0.988 100 V HN 0.699 nan 8.190 nan 0.000 0.469 101 G N 1.920 110.738 108.800 0.030 0.000 3.075 101 G HA2 0.455 4.417 3.960 0.003 0.000 0.253 101 G HA3 0.455 4.417 3.960 0.003 0.000 0.253 101 G C 0.963 175.959 174.900 0.161 0.000 1.353 101 G CA 0.277 45.433 45.100 0.093 0.000 1.051 101 G HN 0.761 nan 8.290 nan 0.000 0.553 102 S N -0.883 114.890 115.700 0.121 0.000 2.399 102 S HA -0.040 4.432 4.470 0.003 0.000 0.231 102 S C 2.480 177.153 174.600 0.122 0.000 1.022 102 S CA 1.705 59.986 58.200 0.136 0.000 0.983 102 S CB -0.491 62.749 63.200 0.067 0.000 0.803 102 S HN 1.072 nan 8.310 nan 0.000 0.480 103 A N 1.481 124.340 122.820 0.064 0.000 1.940 103 A HA -0.126 4.196 4.320 0.003 0.000 0.219 103 A C 2.292 179.840 177.584 -0.061 0.000 1.176 103 A CA 1.779 53.825 52.037 0.015 0.000 0.631 103 A CB -0.896 18.121 19.000 0.028 0.000 0.814 103 A HN 0.524 nan 8.150 nan 0.000 0.446 104 Q N -1.166 118.575 119.800 -0.097 0.000 2.170 104 Q HA -0.052 4.290 4.340 0.003 0.000 0.203 104 Q C 1.507 177.267 176.000 -0.400 0.000 0.976 104 Q CA 1.549 57.178 55.803 -0.290 0.000 0.858 104 Q CB -0.460 28.004 28.738 -0.457 0.000 0.907 104 Q HN 0.751 nan 8.270 nan 0.000 0.433 105 F N 0.252 120.128 119.950 -0.123 0.000 2.512 105 F HA 0.019 4.547 4.527 0.003 0.000 0.296 105 F C 1.819 177.532 175.800 -0.145 0.000 1.110 105 F CA 0.567 58.504 58.000 -0.106 0.000 1.446 105 F CB 0.051 39.048 39.000 -0.005 0.000 1.092 105 F HN 0.111 nan 8.300 nan 0.000 0.554 106 E N 0.386 120.589 120.200 0.004 0.000 2.110 106 E HA -0.210 4.142 4.350 0.003 0.000 0.193 106 E C 1.629 178.119 176.600 -0.184 0.000 0.988 106 E CA 1.416 57.784 56.400 -0.054 0.000 0.804 106 E CB -0.358 29.319 29.700 -0.038 0.000 0.745 106 E HN 0.589 nan 8.360 nan 0.000 0.458 107 N N 0.136 118.604 118.700 -0.387 0.000 2.106 107 N HA -0.139 4.603 4.740 0.003 0.000 0.188 107 N C 1.937 177.152 175.510 -0.491 0.000 1.029 107 N CA 1.045 53.620 53.050 -0.792 0.000 0.848 107 N CB 0.030 37.622 38.487 -1.492 0.000 1.007 107 N HN -0.075 nan 8.380 nan 0.000 0.423 108 V N 1.528 121.203 119.914 -0.400 0.000 2.287 108 V HA -0.263 3.859 4.120 0.003 0.000 0.248 108 V C 2.378 178.274 176.094 -0.331 0.000 1.053 108 V CA 1.623 63.744 62.300 -0.297 0.000 1.027 108 V CB -0.595 30.973 31.823 -0.426 0.000 0.646 108 V HN 0.318 nan 8.190 nan 0.000 0.447 109 R N 0.703 120.976 120.500 -0.378 0.000 2.105 109 R HA -0.198 4.144 4.340 0.003 0.000 0.239 109 R C 2.551 178.854 176.300 0.006 0.000 1.135 109 R CA 1.964 57.937 56.100 -0.213 0.000 0.967 109 R CB -0.363 29.927 30.300 -0.016 0.000 0.861 109 R HN 0.671 nan 8.270 nan 0.000 0.442 110 S N 0.173 115.885 115.700 0.020 0.000 2.428 110 S HA -0.153 4.320 4.470 0.003 0.000 0.230 110 S C 1.795 176.489 174.600 0.156 0.000 1.014 110 S CA 1.164 59.427 58.200 0.106 0.000 0.957 110 S CB -0.081 63.197 63.200 0.129 0.000 0.784 110 S HN 0.517 nan 8.310 nan 0.000 0.499 111 M N -1.341 118.368 119.600 0.182 0.000 2.461 111 M HA 0.499 4.981 4.480 0.003 0.000 0.255 111 M C 1.468 177.892 176.300 0.207 0.000 1.137 111 M CA 0.322 55.742 55.300 0.201 0.000 1.086 111 M CB -0.972 31.773 32.600 0.240 0.000 1.356 111 M HN 0.122 nan 8.290 nan 0.000 0.487 112 F N 2.471 122.447 119.950 0.043 0.000 2.102 112 F HA 0.025 4.554 4.527 0.004 0.000 0.298 112 F C -0.787 175.031 175.800 0.029 0.000 1.105 112 F CA 1.680 59.696 58.000 0.027 0.000 1.239 112 F CB -1.325 37.568 39.000 -0.177 0.000 0.991 112 F HN 0.135 nan 8.300 nan 0.000 0.474 113 P HA -0.103 nan 4.420 nan 0.000 0.216 113 P C 1.667 178.971 177.300 0.007 0.000 1.150 113 P CA 2.101 65.249 63.100 0.080 0.000 0.837 113 P CB -0.456 31.371 31.700 0.211 0.000 0.786 114 G N -1.397 107.428 108.800 0.043 0.000 2.448 114 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 114 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 114 G C 1.336 176.232 174.900 -0.007 0.000 1.135 114 G CA 0.080 45.197 45.100 0.027 0.000 0.784 114 G HN 0.212 nan 8.290 nan 0.000 0.543 115 F N 1.301 121.159 119.950 -0.154 0.000 2.113 115 F HA -0.030 4.499 4.527 0.003 0.000 0.297 115 F C 2.557 178.218 175.800 -0.232 0.000 1.103 115 F CA 1.234 59.129 58.000 -0.177 0.000 1.248 115 F CB -0.251 38.654 39.000 -0.159 0.000 0.999 115 F HN -0.012 nan 8.300 nan 0.000 0.475 116 V N 0.855 120.487 119.914 -0.471 0.000 2.295 116 V HA -0.313 3.809 4.120 0.003 0.000 0.246 116 V C 2.787 178.717 176.094 -0.274 0.000 1.049 116 V CA 1.948 63.985 62.300 -0.438 0.000 1.024 116 V CB -1.554 30.052 31.823 -0.361 0.000 0.648 116 V HN 0.501 nan 8.190 nan 0.000 0.447 117 A N 0.387 123.109 122.820 -0.164 0.000 2.019 117 A HA -0.178 4.144 4.320 0.003 0.000 0.219 117 A C 2.469 179.976 177.584 -0.128 0.000 1.164 117 A CA 1.962 53.946 52.037 -0.089 0.000 0.644 117 A CB -0.613 18.371 19.000 -0.027 0.000 0.805 117 A HN 0.697 nan 8.150 nan 0.000 0.449 118 S N -0.880 114.703 115.700 -0.196 0.000 2.481 118 S HA -0.011 4.461 4.470 0.003 0.000 0.231 118 S C 1.566 176.031 174.600 -0.225 0.000 0.996 118 S CA 1.115 59.205 58.200 -0.184 0.000 0.942 118 S CB -0.312 62.785 63.200 -0.170 0.000 0.768 118 S HN 0.206 nan 8.310 nan 0.000 0.520 119 V N 0.963 120.693 119.914 -0.307 0.000 2.379 119 V HA 0.482 4.604 4.120 0.003 0.000 0.243 119 V C 1.125 177.135 176.094 -0.139 0.000 1.035 119 V CA 1.086 63.240 62.300 -0.244 0.000 1.035 119 V CB -0.449 31.189 31.823 -0.308 0.000 0.673 119 V HN 0.777 nan 8.190 nan 0.000 0.457 120 A N -0.722 122.031 122.820 -0.112 0.000 2.513 120 A HA 0.765 5.087 4.320 0.003 0.000 0.296 120 A C -0.440 177.128 177.584 -0.027 0.000 1.052 120 A CA -0.025 51.980 52.037 -0.054 0.000 0.714 120 A CB 0.966 19.947 19.000 -0.032 0.000 1.279 120 A HN 0.581 nan 8.150 nan 0.000 0.397 121 A N 3.864 126.676 122.820 -0.012 0.000 2.545 121 A HA 0.545 4.867 4.320 0.003 0.000 0.253 121 A C -1.771 175.833 177.584 0.033 0.000 1.074 121 A CA -0.228 51.814 52.037 0.008 0.000 0.760 121 A CB -0.757 18.248 19.000 0.008 0.000 1.005 121 A HN 0.597 nan 8.150 nan 0.000 0.506 122 P HA 0.483 nan 4.420 nan 0.000 0.281 122 P C -2.636 174.710 177.300 0.076 0.000 1.264 122 P CA -1.584 61.571 63.100 0.093 0.000 0.824 122 P CB -0.010 31.780 31.700 0.151 0.000 1.092 123 P HA 0.149 nan 4.420 nan 0.000 0.270 123 P C -0.467 176.868 177.300 0.058 0.000 1.223 123 P CA -0.201 62.931 63.100 0.055 0.000 0.785 123 P CB 0.204 31.931 31.700 0.046 0.000 0.923 124 A N 0.738 123.584 122.820 0.043 0.000 2.477 124 A HA 0.452 4.774 4.320 0.003 0.000 0.246 124 A C 1.413 179.021 177.584 0.040 0.000 1.078 124 A CA 0.662 52.725 52.037 0.043 0.000 0.770 124 A CB -1.086 17.933 19.000 0.031 0.000 1.011 124 A HN 0.943 nan 8.150 nan 0.000 0.494 125 G N 0.720 109.549 108.800 0.048 0.000 2.234 125 G HA2 -0.049 3.913 3.960 0.003 0.000 0.235 125 G HA3 -0.049 3.913 3.960 0.003 0.000 0.235 125 G C 1.304 176.231 174.900 0.044 0.000 0.997 125 G CA 1.033 46.154 45.100 0.036 0.000 0.623 125 G HN 1.919 nan 8.290 nan 0.000 0.514 126 A N 1.280 124.146 122.820 0.076 0.000 1.933 126 A HA 0.109 4.431 4.320 0.003 0.000 0.218 126 A C 1.917 179.635 177.584 0.223 0.000 1.175 126 A CA 2.468 54.571 52.037 0.109 0.000 0.628 126 A CB -0.617 18.499 19.000 0.193 0.000 0.814 126 A HN 0.727 nan 8.150 nan 0.000 0.444 127 D N 0.719 121.272 120.400 0.254 0.000 2.117 127 D HA -0.008 4.634 4.640 0.003 0.000 0.197 127 D C 1.888 178.336 176.300 0.246 0.000 0.987 127 D CA 1.313 55.506 54.000 0.322 0.000 0.829 127 D CB -0.337 40.604 40.800 0.234 0.000 0.961 127 D HN 0.430 nan 8.370 nan 0.000 0.460 128 A N 0.932 123.832 122.820 0.134 0.000 1.972 128 A HA 0.081 4.403 4.320 0.003 0.000 0.219 128 A C 2.341 179.950 177.584 0.041 0.000 1.169 128 A CA 1.757 53.845 52.037 0.086 0.000 0.635 128 A CB -0.954 18.072 19.000 0.045 0.000 0.810 128 A HN 0.287 nan 8.150 nan 0.000 0.446 129 A N -1.160 121.643 122.820 -0.029 0.000 1.902 129 A HA -0.158 4.164 4.320 0.003 0.000 0.217 129 A C 1.999 179.464 177.584 -0.198 0.000 1.181 129 A CA 1.323 53.256 52.037 -0.174 0.000 0.623 129 A CB -0.928 17.881 19.000 -0.319 0.000 0.818 129 A HN 0.751 nan 8.150 nan 0.000 0.443 130 W N 0.134 121.462 121.300 0.047 0.000 2.363 130 W HA -0.108 4.554 4.660 0.003 0.000 0.296 130 W C 2.617 179.221 176.519 0.142 0.000 1.212 130 W CA 1.520 58.922 57.345 0.095 0.000 1.260 130 W CB -0.563 29.098 29.460 0.334 0.000 1.131 130 W HN 0.236 nan 8.180 nan 0.000 0.530 131 T N 0.138 114.917 114.554 0.374 0.000 2.746 131 T HA -0.269 4.083 4.350 0.003 0.000 0.267 131 T C 1.666 176.451 174.700 0.142 0.000 1.039 131 T CA 1.800 64.061 62.100 0.267 0.000 1.142 131 T CB -0.289 68.693 68.868 0.190 0.000 0.866 131 T HN 0.130 nan 8.240 nan 0.000 0.444 132 K N 0.547 120.972 120.400 0.042 0.000 2.097 132 K HA -0.011 4.311 4.320 0.003 0.000 0.205 132 K C 2.239 178.760 176.600 -0.131 0.000 1.050 132 K CA 0.817 57.078 56.287 -0.043 0.000 0.938 132 K CB -0.321 32.133 32.500 -0.077 0.000 0.718 132 K HN 0.184 nan 8.250 nan 0.000 0.442 133 L N 0.445 121.532 121.223 -0.226 0.000 2.042 133 L HA -0.099 4.243 4.340 0.003 0.000 0.210 133 L C 1.787 178.332 176.870 -0.543 0.000 1.076 133 L CA 1.721 56.288 54.840 -0.456 0.000 0.749 133 L CB -0.477 41.199 42.059 -0.638 0.000 0.893 133 L HN 0.139 nan 8.230 nan 0.000 0.432 134 F N 0.106 119.949 119.950 -0.178 0.000 2.186 134 F HA 0.015 4.544 4.527 0.003 0.000 0.299 134 F C 2.495 178.209 175.800 -0.143 0.000 1.090 134 F CA 1.258 59.154 58.000 -0.173 0.000 1.307 134 F CB -1.405 37.558 39.000 -0.063 0.000 1.019 134 F HN 0.180 nan 8.300 nan 0.000 0.489 135 G N 0.164 108.991 108.800 0.045 0.000 2.450 135 G HA2 -0.208 3.754 3.960 0.003 0.000 0.220 135 G HA3 -0.208 3.754 3.960 0.003 0.000 0.220 135 G C 1.758 176.611 174.900 -0.078 0.000 1.130 135 G CA 0.811 45.909 45.100 -0.002 0.000 0.760 135 G HN 0.329 nan 8.290 nan 0.000 0.557 136 L N -0.137 120.993 121.223 -0.156 0.000 2.083 136 L HA 0.009 4.351 4.340 0.003 0.000 0.209 136 L C 2.800 179.534 176.870 -0.226 0.000 1.083 136 L CA 0.619 55.346 54.840 -0.189 0.000 0.752 136 L CB -0.327 41.584 42.059 -0.247 0.000 0.899 136 L HN 0.197 nan 8.230 nan 0.000 0.433 137 I N -0.218 120.160 120.570 -0.321 0.000 2.252 137 I HA -0.280 3.892 4.170 0.003 0.000 0.245 137 I C 2.420 178.387 176.117 -0.251 0.000 1.102 137 I CA 1.356 62.424 61.300 -0.387 0.000 1.385 137 I CB -0.113 37.532 38.000 -0.591 0.000 1.064 137 I HN 0.136 nan 8.210 nan 0.000 0.414 138 I N 0.702 121.191 120.570 -0.134 0.000 2.163 138 I HA -0.329 3.843 4.170 0.003 0.000 0.243 138 I C 2.098 178.183 176.117 -0.053 0.000 1.085 138 I CA 1.417 62.686 61.300 -0.051 0.000 1.347 138 I CB -0.489 37.527 38.000 0.027 0.000 1.044 138 I HN 0.242 nan 8.210 nan 0.000 0.408 139 D N 1.085 121.450 120.400 -0.059 0.000 2.104 139 D HA -0.192 4.450 4.640 0.003 0.000 0.194 139 D C 2.262 178.533 176.300 -0.049 0.000 0.994 139 D CA 1.728 55.700 54.000 -0.047 0.000 0.830 139 D CB -0.292 40.478 40.800 -0.051 0.000 0.959 139 D HN 0.381 nan 8.370 nan 0.000 0.452 140 A N 0.460 123.239 122.820 -0.068 0.000 1.972 140 A HA -0.124 4.198 4.320 0.003 0.000 0.219 140 A C 2.408 179.971 177.584 -0.035 0.000 1.169 140 A CA 0.907 52.916 52.037 -0.046 0.000 0.635 140 A CB -0.704 18.269 19.000 -0.045 0.000 0.810 140 A HN 0.198 nan 8.150 nan 0.000 0.446 141 L N -0.739 120.451 121.223 -0.054 0.000 2.027 141 L HA -0.182 4.160 4.340 0.003 0.000 0.206 141 L C 2.591 179.453 176.870 -0.013 0.000 1.074 141 L CA 1.692 56.509 54.840 -0.037 0.000 0.745 141 L CB -0.362 41.668 42.059 -0.049 0.000 0.898 141 L HN 0.323 nan 8.230 nan 0.000 0.433 142 K N -0.014 120.379 120.400 -0.011 0.000 2.032 142 K HA -0.180 4.142 4.320 0.003 0.000 0.209 142 K C 2.199 178.796 176.600 -0.005 0.000 1.048 142 K CA 1.472 57.758 56.287 -0.001 0.000 0.927 142 K CB -0.380 32.120 32.500 -0.000 0.000 0.712 142 K HN 0.293 nan 8.250 nan 0.000 0.441 143 A N 1.421 124.234 122.820 -0.012 0.000 1.978 143 A HA -0.110 4.212 4.320 0.003 0.000 0.220 143 A C 2.175 179.753 177.584 -0.010 0.000 1.170 143 A CA 1.850 53.880 52.037 -0.011 0.000 0.636 143 A CB -0.507 18.483 19.000 -0.015 0.000 0.810 143 A HN 0.349 nan 8.150 nan 0.000 0.448 144 A N -2.324 120.489 122.820 -0.011 0.000 2.278 144 A HA 0.462 4.784 4.320 0.003 0.000 0.212 144 A C 1.549 179.127 177.584 -0.010 0.000 1.213 144 A CA 1.223 53.253 52.037 -0.013 0.000 0.840 144 A CB -0.603 18.387 19.000 -0.017 0.000 0.866 144 A HN 1.665 nan 8.150 nan 0.000 0.489 145 G N -2.741 106.057 108.800 -0.003 0.000 3.033 145 G HA2 0.401 4.363 3.960 0.003 0.000 0.196 145 G HA3 0.401 4.363 3.960 0.003 0.000 0.196 145 G C 0.344 175.252 174.900 0.013 0.000 1.078 145 G CA 0.469 45.570 45.100 0.003 0.000 0.805 145 G HN 1.372 nan 8.290 nan 0.000 0.472 146 K N 0.000 120.411 120.400 0.019 0.000 2.780 146 K HA 0.000 4.322 4.320 0.003 0.000 0.191 146 K CA 0.000 56.306 56.287 0.032 0.000 0.838 146 K CB 0.000 32.528 32.500 0.046 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543