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 3gwg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLLVVDDSS TMRRIIKNTL SRLGYEDVLE AEHGVEAWEK LDANADTKVL DATA SEQUENCE ITDWNMPEMN GLDLVKKVRS DSRFKEIPII MITTEGGKAE VITALKAGVN DATA SEQUENCE NYIVKPFTPQ VLKEKLEVVL GTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.121 0.000 1.140 1 M CA 0.000 55.382 55.300 0.137 0.000 0.988 1 M CB 0.000 32.775 32.600 0.292 0.000 1.302 2 K N 2.272 122.708 120.400 0.061 0.000 2.349 2 K HA 0.679 4.996 4.320 -0.006 0.000 0.289 2 K C -0.384 176.217 176.600 0.001 0.000 1.064 2 K CA 0.075 56.380 56.287 0.030 0.000 0.947 2 K CB 1.072 33.581 32.500 0.014 0.000 1.007 2 K HN 0.492 nan 8.250 nan 0.000 0.478 3 L N 3.773 124.988 121.223 -0.013 0.000 2.334 3 L HA 0.540 4.877 4.340 -0.006 0.000 0.273 3 L C -0.823 176.011 176.870 -0.061 0.000 1.013 3 L CA -1.406 53.399 54.840 -0.059 0.000 0.816 3 L CB 1.171 43.172 42.059 -0.097 0.000 1.278 3 L HN 0.393 nan 8.230 nan 0.000 0.431 4 L N 2.784 123.958 121.223 -0.081 0.000 2.356 4 L HA 0.649 4.985 4.340 -0.006 0.000 0.277 4 L C -0.944 175.880 176.870 -0.077 0.000 0.996 4 L CA -0.309 54.484 54.840 -0.079 0.000 0.822 4 L CB 1.928 43.927 42.059 -0.100 0.000 1.256 4 L HN 0.275 nan 8.230 nan 0.000 0.413 5 V N 5.774 125.651 119.914 -0.062 0.000 2.409 5 V HA 0.594 4.710 4.120 -0.006 0.000 0.291 5 V C -0.656 175.409 176.094 -0.048 0.000 1.020 5 V CA -0.609 61.657 62.300 -0.056 0.000 0.848 5 V CB 1.886 33.680 31.823 -0.048 0.000 0.990 5 V HN 0.534 nan 8.190 nan 0.000 0.430 6 V N 4.142 124.029 119.914 -0.045 0.000 2.407 6 V HA 0.655 4.771 4.120 -0.006 0.000 0.291 6 V C -0.683 175.389 176.094 -0.036 0.000 1.018 6 V CA -0.359 61.916 62.300 -0.041 0.000 0.842 6 V CB 1.627 33.433 31.823 -0.029 0.000 0.996 6 V HN 0.932 nan 8.190 nan 0.000 0.426 7 D N 2.889 123.256 120.400 -0.054 0.000 2.803 7 D HA 0.156 4.793 4.640 -0.006 0.000 0.218 7 D C -0.461 175.778 176.300 -0.100 0.000 1.245 7 D CA -0.282 53.690 54.000 -0.047 0.000 0.821 7 D CB 2.815 43.604 40.800 -0.019 0.000 1.626 7 D HN 0.641 nan 8.370 nan 0.000 0.487 8 D N 0.713 121.052 120.400 -0.102 0.000 2.349 8 D HA -0.026 4.610 4.640 -0.006 0.000 0.224 8 D C 0.393 176.645 176.300 -0.080 0.000 1.029 8 D CA -0.033 53.870 54.000 -0.162 0.000 0.879 8 D CB 0.161 40.883 40.800 -0.131 0.000 0.906 8 D HN 0.069 nan 8.370 nan 0.000 0.528 9 S N 0.136 115.807 115.700 -0.048 0.000 2.422 9 S HA 0.300 4.766 4.470 -0.006 0.000 0.298 9 S C 1.366 175.949 174.600 -0.027 0.000 1.118 9 S CA -0.160 58.022 58.200 -0.029 0.000 1.083 9 S CB 1.130 64.317 63.200 -0.022 0.000 0.971 9 S HN 0.200 nan 8.310 nan 0.000 0.478 10 S N 3.718 119.404 115.700 -0.023 0.000 2.382 10 S HA -0.160 4.306 4.470 -0.006 0.000 0.228 10 S C 1.998 176.594 174.600 -0.007 0.000 1.027 10 S CA 1.689 59.879 58.200 -0.017 0.000 0.991 10 S CB -1.435 61.758 63.200 -0.012 0.000 0.823 10 S HN 0.938 nan 8.310 nan 0.000 0.469 11 T N -0.437 114.115 114.554 -0.005 0.000 2.821 11 T HA -0.033 4.314 4.350 -0.006 0.000 0.267 11 T C 1.745 176.453 174.700 0.013 0.000 1.046 11 T CA 1.354 63.455 62.100 0.002 0.000 1.139 11 T CB -0.578 68.288 68.868 -0.003 0.000 0.871 11 T HN 0.297 nan 8.240 nan 0.000 0.454 12 M N 1.657 121.263 119.600 0.010 0.000 2.086 12 M HA 0.095 4.571 4.480 -0.006 0.000 0.261 12 M C 2.366 178.691 176.300 0.041 0.000 1.067 12 M CA 1.360 56.681 55.300 0.036 0.000 1.116 12 M CB -0.592 32.023 32.600 0.024 0.000 1.348 12 M HN 0.139 nan 8.290 nan 0.000 0.407 13 R N -0.775 119.733 120.500 0.013 0.000 2.091 13 R HA -0.189 4.148 4.340 -0.006 0.000 0.238 13 R C 2.475 178.782 176.300 0.011 0.000 1.136 13 R CA 1.875 57.977 56.100 0.005 0.000 0.959 13 R CB -0.656 29.636 30.300 -0.014 0.000 0.856 13 R HN 0.477 nan 8.270 nan 0.000 0.437 14 R N 1.100 121.608 120.500 0.013 0.000 2.096 14 R HA -0.167 4.169 4.340 -0.006 0.000 0.240 14 R C 2.302 178.618 176.300 0.027 0.000 1.139 14 R CA 1.763 57.873 56.100 0.016 0.000 0.952 14 R CB -0.383 29.926 30.300 0.015 0.000 0.854 14 R HN 0.289 nan 8.270 nan 0.000 0.436 15 I N 0.358 120.956 120.570 0.046 0.000 2.252 15 I HA -0.244 3.923 4.170 -0.006 0.000 0.245 15 I C 1.980 178.126 176.117 0.048 0.000 1.102 15 I CA 1.383 62.723 61.300 0.066 0.000 1.385 15 I CB -0.007 38.070 38.000 0.127 0.000 1.064 15 I HN 0.278 nan 8.210 nan 0.000 0.414 16 I N 0.973 121.570 120.570 0.045 0.000 2.179 16 I HA -0.326 3.841 4.170 -0.006 0.000 0.242 16 I C 2.585 178.696 176.117 -0.010 0.000 1.088 16 I CA 1.539 62.840 61.300 0.002 0.000 1.357 16 I CB -0.477 37.523 38.000 -0.001 0.000 1.051 16 I HN 0.225 nan 8.210 nan 0.000 0.409 17 K N 1.136 121.536 120.400 0.000 0.000 2.057 17 K HA -0.244 4.072 4.320 -0.006 0.000 0.207 17 K C 2.075 178.682 176.600 0.012 0.000 1.049 17 K CA 1.677 57.965 56.287 0.002 0.000 0.931 17 K CB -0.227 32.275 32.500 0.003 0.000 0.714 17 K HN 0.297 nan 8.250 nan 0.000 0.440 18 N N -0.342 118.366 118.700 0.014 0.000 2.104 18 N HA -0.147 4.590 4.740 -0.006 0.000 0.190 18 N C 1.285 176.805 175.510 0.016 0.000 1.024 18 N CA 1.857 54.917 53.050 0.017 0.000 0.853 18 N CB -0.072 38.426 38.487 0.018 0.000 1.008 18 N HN 0.185 nan 8.380 nan 0.000 0.424 19 T N 2.022 116.581 114.554 0.007 0.000 2.708 19 T HA -0.062 4.284 4.350 -0.006 0.000 0.266 19 T C 2.088 176.798 174.700 0.016 0.000 1.037 19 T CA 0.890 62.987 62.100 -0.004 0.000 1.146 19 T CB -0.232 68.610 68.868 -0.042 0.000 0.865 19 T HN 0.185 nan 8.240 nan 0.000 0.435 20 L N 0.874 122.108 121.223 0.018 0.000 2.042 20 L HA -0.139 4.198 4.340 -0.006 0.000 0.210 20 L C 2.885 179.836 176.870 0.134 0.000 1.076 20 L CA 1.221 56.105 54.840 0.074 0.000 0.749 20 L CB -0.669 41.406 42.059 0.026 0.000 0.893 20 L HN 0.287 nan 8.230 nan 0.000 0.432 21 S N -0.078 115.666 115.700 0.074 0.000 2.370 21 S HA -0.208 4.259 4.470 -0.006 0.000 0.226 21 S C 2.133 176.757 174.600 0.039 0.000 1.033 21 S CA 1.319 59.552 58.200 0.054 0.000 1.011 21 S CB -0.127 63.092 63.200 0.031 0.000 0.852 21 S HN 0.324 nan 8.310 nan 0.000 0.457 22 R N 0.124 120.645 120.500 0.035 0.000 2.127 22 R HA 0.038 4.375 4.340 -0.006 0.000 0.238 22 R C 1.895 178.211 176.300 0.027 0.000 1.134 22 R CA 1.324 57.437 56.100 0.023 0.000 0.975 22 R CB -0.338 29.972 30.300 0.017 0.000 0.865 22 R HN 0.439 nan 8.270 nan 0.000 0.447 23 L N -0.738 120.524 121.223 0.065 0.000 2.591 23 L HA 0.187 4.524 4.340 -0.006 0.000 0.228 23 L C 1.027 177.898 176.870 0.001 0.000 1.133 23 L CA 0.353 55.244 54.840 0.085 0.000 0.880 23 L CB 0.381 42.560 42.059 0.200 0.000 1.033 23 L HN 0.446 nan 8.230 nan 0.000 0.450 24 G N -0.969 107.815 108.800 -0.027 0.000 2.141 24 G HA2 -0.303 3.654 3.960 -0.006 0.000 0.231 24 G HA3 -0.303 3.654 3.960 -0.006 0.000 0.231 24 G C -0.208 174.554 174.900 -0.230 0.000 0.984 24 G CA -0.540 44.474 45.100 -0.142 0.000 0.660 24 G HN 0.259 nan 8.290 nan 0.000 0.525 25 Y N 0.816 121.106 120.300 -0.017 0.000 2.454 25 Y HA 0.542 5.090 4.550 -0.005 0.000 0.345 25 Y C 1.223 177.113 175.900 -0.017 0.000 0.970 25 Y CA -0.636 57.454 58.100 -0.017 0.000 1.204 25 Y CB 1.225 39.672 38.460 -0.021 0.000 1.122 25 Y HN 0.075 nan 8.280 nan 0.000 0.514 26 E N 0.609 120.866 120.200 0.096 0.000 2.413 26 E HA -0.037 4.310 4.350 -0.006 0.000 0.203 26 E C -0.166 176.465 176.600 0.050 0.000 0.957 26 E CA 0.357 56.790 56.400 0.054 0.000 0.950 26 E CB 0.416 30.127 29.700 0.018 0.000 0.957 26 E HN 0.552 nan 8.360 nan 0.000 0.497 27 D N 1.444 121.883 120.400 0.065 0.000 2.517 27 D HA 0.114 4.751 4.640 -0.006 0.000 0.220 27 D C -0.999 175.324 176.300 0.038 0.000 1.158 27 D CA -0.117 53.909 54.000 0.044 0.000 0.992 27 D CB 0.051 40.876 40.800 0.041 0.000 1.058 27 D HN -0.264 nan 8.370 nan 0.000 0.516 28 V N 4.416 124.343 119.914 0.022 0.000 2.483 28 V HA 0.328 4.445 4.120 -0.006 0.000 0.297 28 V C -0.102 175.987 176.094 -0.009 0.000 1.027 28 V CA -0.955 61.347 62.300 0.003 0.000 0.855 28 V CB 1.819 33.645 31.823 0.005 0.000 0.995 28 V HN 0.298 nan 8.190 nan 0.000 0.424 29 L N 4.829 126.039 121.223 -0.022 0.000 2.325 29 L HA 0.666 5.003 4.340 -0.006 0.000 0.278 29 L C 0.009 176.859 176.870 -0.034 0.000 1.023 29 L CA 0.359 55.183 54.840 -0.027 0.000 0.811 29 L CB 1.614 43.652 42.059 -0.036 0.000 1.249 29 L HN 0.705 nan 8.230 nan 0.000 0.431 30 E N 2.577 122.759 120.200 -0.030 0.000 2.264 30 E HA 0.861 5.207 4.350 -0.006 0.000 0.260 30 E C -1.368 175.211 176.600 -0.035 0.000 0.961 30 E CA -1.175 55.205 56.400 -0.034 0.000 0.834 30 E CB 1.984 31.667 29.700 -0.029 0.000 1.230 30 E HN 0.728 nan 8.360 nan 0.000 0.412 31 A N 0.863 123.658 122.820 -0.041 0.000 2.574 31 A HA 0.307 4.624 4.320 -0.006 0.000 0.297 31 A C -0.224 177.311 177.584 -0.082 0.000 1.062 31 A CA -0.554 51.460 52.037 -0.039 0.000 0.686 31 A CB 1.378 20.366 19.000 -0.020 0.000 1.285 31 A HN 0.686 nan 8.150 nan 0.000 0.403 32 E N -0.165 119.958 120.200 -0.130 0.000 2.276 32 E HA 0.094 4.440 4.350 -0.006 0.000 0.193 32 E C -0.316 175.915 176.600 -0.615 0.000 0.983 32 E CA 0.816 56.996 56.400 -0.366 0.000 0.861 32 E CB 0.169 29.601 29.700 -0.446 0.000 0.817 32 E HN 0.788 nan 8.360 nan 0.000 0.485 33 H N -2.840 116.245 119.070 0.026 0.000 2.977 33 H HA 0.296 4.848 4.556 -0.007 0.000 0.350 33 H C 0.835 176.189 175.328 0.043 0.000 1.238 33 H CA -0.416 55.653 56.048 0.035 0.000 1.124 33 H CB 1.326 31.109 29.762 0.035 0.000 1.866 33 H HN 0.003 nan 8.280 nan 0.000 0.550 34 G N -0.025 108.888 108.800 0.188 0.000 2.418 34 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.217 34 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.217 34 G C 1.338 176.335 174.900 0.162 0.000 1.158 34 G CA 1.309 46.490 45.100 0.134 0.000 0.771 34 G HN 0.348 nan 8.290 nan 0.000 0.545 35 V N 0.920 120.926 119.914 0.154 0.000 2.282 35 V HA -0.252 3.865 4.120 -0.006 0.000 0.249 35 V C 2.623 178.820 176.094 0.170 0.000 1.057 35 V CA 2.460 64.856 62.300 0.160 0.000 1.032 35 V CB -0.506 31.380 31.823 0.105 0.000 0.645 35 V HN 0.635 nan 8.190 nan 0.000 0.447 36 E N 0.173 120.457 120.200 0.139 0.000 2.072 36 E HA -0.206 4.140 4.350 -0.006 0.000 0.191 36 E C 2.222 178.858 176.600 0.059 0.000 0.985 36 E CA 1.291 57.747 56.400 0.094 0.000 0.801 36 E CB -0.219 29.538 29.700 0.095 0.000 0.750 36 E HN 0.553 nan 8.360 nan 0.000 0.452 37 A N 2.016 124.880 122.820 0.074 0.000 1.877 37 A HA -0.203 4.114 4.320 -0.006 0.000 0.216 37 A C 2.074 179.675 177.584 0.028 0.000 1.186 37 A CA 1.327 53.383 52.037 0.033 0.000 0.620 37 A CB -1.405 17.622 19.000 0.044 0.000 0.822 37 A HN 0.751 nan 8.150 nan 0.000 0.443 38 W N 0.860 122.142 121.300 -0.029 0.000 2.355 38 W HA -0.168 4.495 4.660 0.005 0.000 0.309 38 W C 1.989 178.507 176.519 -0.003 0.000 1.206 38 W CA 2.070 59.400 57.345 -0.025 0.000 1.284 38 W CB -0.147 29.312 29.460 -0.001 0.000 1.145 38 W HN 0.507 nan 8.180 nan 0.000 0.502 39 E N 1.261 121.394 120.200 -0.111 0.000 2.097 39 E HA -0.256 4.090 4.350 -0.006 0.000 0.196 39 E C 1.942 178.395 176.600 -0.244 0.000 1.000 39 E CA 1.851 58.148 56.400 -0.172 0.000 0.804 39 E CB -0.331 29.360 29.700 -0.014 0.000 0.740 39 E HN 0.328 nan 8.360 nan 0.000 0.454 40 K N -0.051 120.238 120.400 -0.186 0.000 2.097 40 K HA -0.042 4.274 4.320 -0.006 0.000 0.205 40 K C 2.442 178.897 176.600 -0.243 0.000 1.050 40 K CA 0.976 57.163 56.287 -0.167 0.000 0.938 40 K CB -0.080 32.356 32.500 -0.108 0.000 0.718 40 K HN 0.133 nan 8.250 nan 0.000 0.442 41 L N 0.592 121.587 121.223 -0.381 0.000 2.027 41 L HA -0.201 4.136 4.340 -0.006 0.000 0.206 41 L C 2.198 178.829 176.870 -0.397 0.000 1.074 41 L CA 1.384 55.928 54.840 -0.493 0.000 0.745 41 L CB -0.367 41.233 42.059 -0.765 0.000 0.898 41 L HN 0.223 nan 8.230 nan 0.000 0.433 42 D N -0.037 119.953 120.400 -0.684 0.000 2.144 42 D HA -0.190 4.446 4.640 -0.006 0.000 0.199 42 D C 1.965 178.157 176.300 -0.181 0.000 0.984 42 D CA 1.319 55.039 54.000 -0.466 0.000 0.834 42 D CB 0.193 40.594 40.800 -0.664 0.000 0.955 42 D HN 0.273 nan 8.370 nan 0.000 0.465 43 A N -0.787 121.925 122.820 -0.179 0.000 2.132 43 A HA 0.111 4.428 4.320 -0.006 0.000 0.213 43 A C 0.639 178.188 177.584 -0.058 0.000 1.154 43 A CA 0.135 52.117 52.037 -0.092 0.000 0.753 43 A CB 0.182 19.132 19.000 -0.084 0.000 0.826 43 A HN 0.224 nan 8.150 nan 0.000 0.469 44 N N 0.037 118.700 118.700 -0.062 0.000 2.765 44 N HA 0.319 5.055 4.740 -0.006 0.000 0.277 44 N C 0.364 175.887 175.510 0.022 0.000 1.750 44 N CA 0.519 53.552 53.050 -0.028 0.000 0.827 44 N CB 1.362 39.820 38.487 -0.048 0.000 1.200 44 N HN 0.266 nan 8.380 nan 0.000 0.494 45 A N 0.568 123.439 122.820 0.085 0.000 2.239 45 A HA -0.117 4.199 4.320 -0.006 0.000 0.209 45 A C 1.514 179.208 177.584 0.184 0.000 1.171 45 A CA 0.729 52.911 52.037 0.242 0.000 0.768 45 A CB -0.110 18.960 19.000 0.118 0.000 0.790 45 A HN 0.388 nan 8.150 nan 0.000 0.478 46 D N -0.635 119.815 120.400 0.083 0.000 2.363 46 D HA -0.036 4.600 4.640 -0.006 0.000 0.220 46 D C 0.295 176.626 176.300 0.051 0.000 0.994 46 D CA 0.525 54.560 54.000 0.058 0.000 0.890 46 D CB -1.228 39.589 40.800 0.028 0.000 0.906 46 D HN 0.163 nan 8.370 nan 0.000 0.530 47 T N 1.406 115.982 114.554 0.037 0.000 2.905 47 T HA -0.007 4.340 4.350 -0.006 0.000 0.299 47 T C 1.207 175.914 174.700 0.012 0.000 1.024 47 T CA 0.043 62.138 62.100 -0.008 0.000 1.151 47 T CB 1.386 70.203 68.868 -0.084 0.000 0.987 47 T HN 0.010 nan 8.240 nan 0.000 0.535 48 K N 1.629 122.030 120.400 0.002 0.000 2.276 48 K HA 0.227 4.544 4.320 -0.006 0.000 0.198 48 K C 0.296 176.890 176.600 -0.011 0.000 1.052 48 K CA 0.507 56.803 56.287 0.016 0.000 0.984 48 K CB 0.618 33.136 32.500 0.030 0.000 0.836 48 K HN 0.401 nan 8.250 nan 0.000 0.490 49 V N 2.092 121.977 119.914 -0.049 0.000 2.733 49 V HA 0.263 4.379 4.120 -0.006 0.000 0.306 49 V C -1.221 174.814 176.094 -0.099 0.000 1.084 49 V CA -1.164 61.091 62.300 -0.075 0.000 0.905 49 V CB 2.226 33.985 31.823 -0.107 0.000 1.010 49 V HN 0.013 nan 8.190 nan 0.000 0.424 50 L N 6.196 127.359 121.223 -0.101 0.000 2.282 50 L HA 0.689 5.026 4.340 -0.006 0.000 0.288 50 L C -0.680 176.134 176.870 -0.095 0.000 1.033 50 L CA 0.274 55.050 54.840 -0.107 0.000 0.807 50 L CB 0.955 42.945 42.059 -0.115 0.000 1.209 50 L HN 0.568 nan 8.230 nan 0.000 0.423 51 I N 4.666 125.180 120.570 -0.093 0.000 2.389 51 I HA 0.457 4.623 4.170 -0.006 0.000 0.288 51 I C -0.170 175.905 176.117 -0.070 0.000 0.999 51 I CA -0.299 60.949 61.300 -0.087 0.000 1.129 51 I CB 1.881 39.823 38.000 -0.096 0.000 1.288 51 I HN 0.612 nan 8.210 nan 0.000 0.444 52 T N 3.719 118.233 114.554 -0.068 0.000 2.900 52 T HA 0.357 4.703 4.350 -0.006 0.000 0.303 52 T C -0.933 173.744 174.700 -0.038 0.000 1.142 52 T CA -0.687 61.382 62.100 -0.051 0.000 1.007 52 T CB 1.463 70.297 68.868 -0.056 0.000 1.156 52 T HN 0.704 nan 8.240 nan 0.000 0.490 53 D N 1.492 121.891 120.400 -0.001 0.000 2.478 53 D HA 0.201 4.837 4.640 -0.006 0.000 0.274 53 D C 0.602 176.966 176.300 0.107 0.000 1.234 53 D CA -0.570 53.457 54.000 0.046 0.000 1.069 53 D CB 0.351 41.186 40.800 0.057 0.000 1.113 53 D HN 0.523 nan 8.370 nan 0.000 0.571 54 W N -0.145 121.139 121.300 -0.026 0.000 3.330 54 W HA 0.232 4.891 4.660 -0.001 0.000 0.243 54 W C -0.315 176.212 176.519 0.014 0.000 0.954 54 W CA 0.050 57.396 57.345 0.001 0.000 2.074 54 W CB -0.568 28.901 29.460 0.015 0.000 1.096 54 W HN 0.177 nan 8.180 nan 0.000 0.643 55 N N 2.587 121.483 118.700 0.327 0.000 2.420 55 N HA 0.207 4.944 4.740 -0.006 0.000 0.262 55 N C -0.160 175.436 175.510 0.144 0.000 1.144 55 N CA 0.804 53.956 53.050 0.171 0.000 0.952 55 N CB 0.224 38.730 38.487 0.031 0.000 1.081 55 N HN 0.185 nan 8.380 nan 0.000 0.480 56 M N -0.517 119.177 119.600 0.157 0.000 2.523 56 M HA 0.475 4.951 4.480 -0.006 0.000 0.287 56 M C -3.254 173.147 176.300 0.169 0.000 1.160 56 M CA -1.608 53.791 55.300 0.166 0.000 0.902 56 M CB 1.911 34.615 32.600 0.173 0.000 1.752 56 M HN -0.018 nan 8.290 nan 0.000 0.504 57 P HA 0.231 nan 4.420 nan 0.000 0.274 57 P C -0.929 176.383 177.300 0.020 0.000 1.260 57 P CA 0.342 63.476 63.100 0.056 0.000 0.793 57 P CB 0.285 31.966 31.700 -0.032 0.000 1.048 58 E N -0.617 119.545 120.200 -0.063 0.000 2.246 58 E HA -0.258 4.088 4.350 -0.006 0.000 0.211 58 E C -0.346 176.282 176.600 0.047 0.000 1.278 58 E CA 0.360 56.727 56.400 -0.056 0.000 0.694 58 E CB -1.542 28.041 29.700 -0.194 0.000 1.166 58 E HN 0.557 nan 8.360 nan 0.000 0.370 59 M N 0.193 119.821 119.600 0.047 0.000 4.046 59 M HA -0.173 4.304 4.480 -0.006 0.000 0.157 59 M C -0.215 176.136 176.300 0.086 0.000 1.532 59 M CA 0.866 56.200 55.300 0.056 0.000 1.097 59 M CB -0.060 32.565 32.600 0.041 0.000 1.346 59 M HN 0.426 nan 8.290 nan 0.000 0.191 60 N N 3.858 122.613 118.700 0.092 0.000 2.381 60 N HA 0.593 5.330 4.740 -0.006 0.000 0.254 60 N C 1.038 176.582 175.510 0.056 0.000 1.264 60 N CA 0.100 53.232 53.050 0.136 0.000 0.942 60 N CB 0.566 39.195 38.487 0.237 0.000 1.190 60 N HN 0.602 nan 8.380 nan 0.000 0.495 61 G N -0.679 108.141 108.800 0.034 0.000 2.448 61 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.218 61 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.218 61 G C 1.129 175.854 174.900 -0.292 0.000 1.135 61 G CA 0.508 45.543 45.100 -0.108 0.000 0.784 61 G HN 0.507 nan 8.290 nan 0.000 0.543 62 L N 0.898 121.820 121.223 -0.501 0.000 2.017 62 L HA -0.006 4.330 4.340 -0.006 0.000 0.208 62 L C 2.177 178.913 176.870 -0.224 0.000 1.073 62 L CA 2.075 56.604 54.840 -0.518 0.000 0.745 62 L CB -0.370 41.348 42.059 -0.568 0.000 0.894 62 L HN 0.054 nan 8.230 nan 0.000 0.432 63 D N -0.630 119.699 120.400 -0.120 0.000 2.144 63 D HA -0.202 4.434 4.640 -0.006 0.000 0.199 63 D C 2.135 178.373 176.300 -0.104 0.000 0.984 63 D CA 1.466 55.415 54.000 -0.086 0.000 0.834 63 D CB -0.322 40.451 40.800 -0.045 0.000 0.955 63 D HN 0.313 nan 8.370 nan 0.000 0.465 64 L N 0.598 121.771 121.223 -0.083 0.000 2.012 64 L HA -0.161 4.176 4.340 -0.006 0.000 0.210 64 L C 2.198 179.034 176.870 -0.057 0.000 1.073 64 L CA 1.416 56.226 54.840 -0.050 0.000 0.748 64 L CB -0.548 41.509 42.059 -0.003 0.000 0.891 64 L HN -0.110 nan 8.230 nan 0.000 0.431 65 V N -0.115 119.743 119.914 -0.094 0.000 2.287 65 V HA -0.329 3.788 4.120 -0.006 0.000 0.248 65 V C 2.619 178.674 176.094 -0.065 0.000 1.053 65 V CA 2.261 64.511 62.300 -0.083 0.000 1.027 65 V CB -0.691 31.052 31.823 -0.133 0.000 0.646 65 V HN 0.487 nan 8.190 nan 0.000 0.447 66 K N 0.000 120.346 120.400 -0.091 0.000 2.063 66 K HA -0.246 4.071 4.320 -0.006 0.000 0.208 66 K C 2.270 178.820 176.600 -0.083 0.000 1.048 66 K CA 1.758 57.999 56.287 -0.076 0.000 0.928 66 K CB -0.238 32.213 32.500 -0.082 0.000 0.713 66 K HN 0.342 nan 8.250 nan 0.000 0.442 67 K N 0.981 121.296 120.400 -0.143 0.000 2.057 67 K HA -0.127 4.190 4.320 -0.006 0.000 0.207 67 K C 1.953 178.467 176.600 -0.144 0.000 1.049 67 K CA 1.039 57.167 56.287 -0.265 0.000 0.931 67 K CB 0.052 32.254 32.500 -0.496 0.000 0.714 67 K HN -0.081 nan 8.250 nan 0.000 0.440 68 V N 1.548 121.485 119.914 0.038 0.000 2.261 68 V HA -0.246 3.871 4.120 -0.006 0.000 0.246 68 V C 2.399 178.647 176.094 0.257 0.000 1.047 68 V CA 1.698 64.170 62.300 0.286 0.000 1.015 68 V CB -0.496 31.421 31.823 0.157 0.000 0.642 68 V HN 0.333 nan 8.190 nan 0.000 0.446 69 R N 0.218 120.788 120.500 0.118 0.000 2.200 69 R HA -0.064 4.272 4.340 -0.006 0.000 0.234 69 R C 2.270 178.617 176.300 0.078 0.000 1.127 69 R CA 1.329 57.485 56.100 0.093 0.000 0.989 69 R CB -0.795 29.528 30.300 0.038 0.000 0.869 69 R HN 0.512 nan 8.270 nan 0.000 0.459 70 S N 0.390 116.122 115.700 0.054 0.000 2.527 70 S HA -0.026 4.440 4.470 -0.006 0.000 0.222 70 S C 0.526 175.161 174.600 0.059 0.000 0.985 70 S CA -0.056 58.161 58.200 0.027 0.000 0.921 70 S CB 0.127 63.313 63.200 -0.024 0.000 0.772 70 S HN 0.229 nan 8.310 nan 0.000 0.529 71 D N 1.538 122.024 120.400 0.143 0.000 2.249 71 D HA 0.151 4.787 4.640 -0.006 0.000 0.246 71 D C 1.121 177.445 176.300 0.040 0.000 1.114 71 D CA -0.016 54.079 54.000 0.158 0.000 0.854 71 D CB 1.569 42.627 40.800 0.431 0.000 1.132 71 D HN 0.187 nan 8.370 nan 0.000 0.461 72 S N 4.012 119.696 115.700 -0.027 0.000 2.440 72 S HA -0.186 4.281 4.470 -0.006 0.000 0.238 72 S C 1.509 176.014 174.600 -0.158 0.000 1.010 72 S CA 0.772 58.931 58.200 -0.067 0.000 0.972 72 S CB -0.053 63.114 63.200 -0.055 0.000 0.774 72 S HN 0.543 nan 8.310 nan 0.000 0.501 73 R N -0.434 119.847 120.500 -0.364 0.000 2.200 73 R HA 0.204 4.540 4.340 -0.006 0.000 0.208 73 R C 0.196 176.169 176.300 -0.545 0.000 1.033 73 R CA 0.825 56.560 56.100 -0.608 0.000 1.000 73 R CB -0.109 29.556 30.300 -1.059 0.000 0.906 73 R HN 0.511 nan 8.270 nan 0.000 0.462 74 F N 0.101 120.084 119.950 0.056 0.000 2.764 74 F HA 0.334 4.854 4.527 -0.012 0.000 0.310 74 F C 1.037 176.863 175.800 0.043 0.000 1.124 74 F CA -0.865 57.167 58.000 0.053 0.000 1.252 74 F CB 0.297 39.350 39.000 0.087 0.000 1.010 74 F HN -0.250 nan 8.300 nan 0.000 0.518 75 K N 0.426 120.905 120.400 0.131 0.000 2.152 75 K HA -0.119 4.198 4.320 -0.006 0.000 0.206 75 K C 0.867 177.518 176.600 0.085 0.000 1.048 75 K CA 1.300 57.641 56.287 0.090 0.000 0.933 75 K CB 0.087 32.613 32.500 0.044 0.000 0.721 75 K HN 0.201 nan 8.250 nan 0.000 0.447 76 E N 0.204 120.458 120.200 0.091 0.000 2.583 76 E HA 0.115 4.461 4.350 -0.006 0.000 0.213 76 E C 0.198 176.844 176.600 0.076 0.000 0.989 76 E CA -0.202 56.239 56.400 0.068 0.000 0.991 76 E CB 0.253 29.982 29.700 0.048 0.000 1.040 76 E HN 0.271 nan 8.360 nan 0.000 0.481 77 I N 3.671 124.309 120.570 0.113 0.000 2.598 77 I HA 0.032 4.198 4.170 -0.006 0.000 0.284 77 I C -2.261 173.877 176.117 0.036 0.000 1.140 77 I CA -1.669 59.682 61.300 0.084 0.000 1.420 77 I CB 0.755 38.814 38.000 0.099 0.000 1.387 77 I HN -0.248 nan 8.210 nan 0.000 0.553 78 P HA 0.176 nan 4.420 nan 0.000 0.267 78 P C -0.960 176.325 177.300 -0.026 0.000 1.205 78 P CA 0.370 63.467 63.100 -0.005 0.000 0.765 78 P CB 0.360 32.051 31.700 -0.015 0.000 0.828 79 I N 4.314 124.870 120.570 -0.024 0.000 2.418 79 I HA 0.385 4.551 4.170 -0.006 0.000 0.287 79 I C -0.032 176.061 176.117 -0.039 0.000 1.008 79 I CA -0.642 60.635 61.300 -0.039 0.000 1.104 79 I CB 1.430 39.410 38.000 -0.033 0.000 1.264 79 I HN 0.109 nan 8.210 nan 0.000 0.438 80 I N 6.547 127.080 120.570 -0.061 0.000 2.362 80 I HA 0.406 4.573 4.170 -0.006 0.000 0.289 80 I C -0.230 175.833 176.117 -0.090 0.000 0.994 80 I CA -0.434 60.827 61.300 -0.066 0.000 1.158 80 I CB 1.790 39.739 38.000 -0.084 0.000 1.315 80 I HN 0.543 nan 8.210 nan 0.000 0.451 81 M N 7.733 127.262 119.600 -0.118 0.000 2.180 81 M HA 0.553 5.030 4.480 -0.006 0.000 0.350 81 M C -1.355 174.784 176.300 -0.268 0.000 1.125 81 M CA -0.266 54.914 55.300 -0.200 0.000 1.031 81 M CB 0.998 33.441 32.600 -0.260 0.000 1.623 81 M HN 0.488 nan 8.290 nan 0.000 0.451 82 I N 4.343 124.820 120.570 -0.154 0.000 2.382 82 I HA 0.414 4.580 4.170 -0.006 0.000 0.285 82 I C -0.456 175.647 176.117 -0.024 0.000 1.007 82 I CA -0.403 60.858 61.300 -0.065 0.000 1.142 82 I CB 1.837 39.859 38.000 0.036 0.000 1.289 82 I HN 0.661 nan 8.210 nan 0.000 0.453 83 T N 1.816 116.340 114.554 -0.049 0.000 2.889 83 T HA 0.187 4.533 4.350 -0.006 0.000 0.315 83 T C 0.871 175.587 174.700 0.027 0.000 1.291 83 T CA -0.219 61.884 62.100 0.005 0.000 1.028 83 T CB 1.617 70.523 68.868 0.062 0.000 1.235 83 T HN 0.717 nan 8.240 nan 0.000 0.491 84 T N 0.309 114.870 114.554 0.012 0.000 3.113 84 T HA 0.085 4.431 4.350 -0.006 0.000 0.263 84 T C 0.471 175.187 174.700 0.026 0.000 1.143 84 T CA 0.485 62.582 62.100 -0.005 0.000 1.090 84 T CB -0.116 68.726 68.868 -0.043 0.000 0.922 84 T HN 0.551 nan 8.240 nan 0.000 0.521 85 E N 1.878 122.115 120.200 0.061 0.000 1.774 85 E HA 0.224 4.570 4.350 -0.006 0.000 0.265 85 E C 1.198 177.928 176.600 0.218 0.000 1.207 85 E CA -0.051 56.386 56.400 0.061 0.000 1.054 85 E CB 0.308 29.983 29.700 -0.042 0.000 1.074 85 E HN 0.625 nan 8.360 nan 0.000 0.433 86 G N 2.218 111.094 108.800 0.127 0.000 2.777 86 G HA2 -0.012 3.944 3.960 -0.006 0.000 0.211 86 G HA3 -0.012 3.944 3.960 -0.006 0.000 0.211 86 G C 0.893 175.838 174.900 0.074 0.000 1.149 86 G CA 0.136 45.323 45.100 0.144 0.000 0.785 86 G HN 0.423 nan 8.290 nan 0.000 0.536 87 G N 0.379 109.198 108.800 0.032 0.000 2.398 87 G HA2 0.309 4.265 3.960 -0.006 0.000 0.246 87 G HA3 0.309 4.265 3.960 -0.006 0.000 0.246 87 G C 0.882 175.770 174.900 -0.021 0.000 1.289 87 G CA -0.462 44.636 45.100 -0.003 0.000 0.869 87 G HN -0.022 nan 8.290 nan 0.000 0.543 88 K N 2.183 122.565 120.400 -0.031 0.000 2.209 88 K HA -0.101 4.216 4.320 -0.006 0.000 0.204 88 K C 2.692 179.265 176.600 -0.045 0.000 1.048 88 K CA 1.257 57.511 56.287 -0.056 0.000 0.940 88 K CB -0.497 31.979 32.500 -0.040 0.000 0.729 88 K HN 0.532 nan 8.250 nan 0.000 0.451 89 A N 1.130 123.939 122.820 -0.019 0.000 1.933 89 A HA -0.172 4.144 4.320 -0.006 0.000 0.218 89 A C 1.983 179.592 177.584 0.042 0.000 1.175 89 A CA 1.591 53.631 52.037 0.004 0.000 0.628 89 A CB -0.256 18.745 19.000 0.002 0.000 0.814 89 A HN 0.220 nan 8.150 nan 0.000 0.444 90 E N -0.518 119.710 120.200 0.046 0.000 2.107 90 E HA -0.035 4.311 4.350 -0.006 0.000 0.191 90 E C 2.002 178.723 176.600 0.203 0.000 0.982 90 E CA 0.935 57.453 56.400 0.197 0.000 0.809 90 E CB -0.439 29.303 29.700 0.071 0.000 0.756 90 E HN 0.302 nan 8.360 nan 0.000 0.459 91 V N 0.948 120.777 119.914 -0.140 0.000 2.255 91 V HA -0.277 3.840 4.120 -0.006 0.000 0.247 91 V C 2.161 178.128 176.094 -0.212 0.000 1.051 91 V CA 1.722 63.702 62.300 -0.534 0.000 1.018 91 V CB -0.438 31.057 31.823 -0.546 0.000 0.641 91 V HN 0.256 nan 8.190 nan 0.000 0.445 92 I N -0.236 120.278 120.570 -0.092 0.000 2.163 92 I HA -0.266 3.900 4.170 -0.006 0.000 0.243 92 I C 2.553 178.674 176.117 0.007 0.000 1.085 92 I CA 1.973 63.251 61.300 -0.037 0.000 1.347 92 I CB -0.674 37.315 38.000 -0.018 0.000 1.044 92 I HN 0.322 nan 8.210 nan 0.000 0.408 93 T N 0.636 115.232 114.554 0.070 0.000 2.684 93 T HA -0.209 4.137 4.350 -0.006 0.000 0.267 93 T C 1.996 176.712 174.700 0.027 0.000 1.036 93 T CA 1.640 63.804 62.100 0.107 0.000 1.148 93 T CB -0.322 68.707 68.868 0.268 0.000 0.863 93 T HN 0.505 nan 8.240 nan 0.000 0.436 94 A N 0.931 123.762 122.820 0.017 0.000 1.897 94 A HA 0.109 4.426 4.320 -0.006 0.000 0.215 94 A C 2.296 179.867 177.584 -0.022 0.000 1.181 94 A CA 0.945 52.937 52.037 -0.075 0.000 0.620 94 A CB -0.716 18.343 19.000 0.099 0.000 0.821 94 A HN 0.471 nan 8.150 nan 0.000 0.443 95 L N -0.663 120.557 121.223 -0.005 0.000 2.083 95 L HA -0.205 4.132 4.340 -0.006 0.000 0.209 95 L C 2.504 179.369 176.870 -0.010 0.000 1.083 95 L CA 1.702 56.541 54.840 -0.002 0.000 0.752 95 L CB -0.456 41.593 42.059 -0.016 0.000 0.899 95 L HN 0.329 nan 8.230 nan 0.000 0.433 96 K N 0.143 120.535 120.400 -0.013 0.000 2.147 96 K HA -0.104 4.213 4.320 -0.006 0.000 0.205 96 K C 2.176 178.764 176.600 -0.019 0.000 1.049 96 K CA 1.243 57.524 56.287 -0.011 0.000 0.936 96 K CB -0.225 32.273 32.500 -0.004 0.000 0.722 96 K HN 0.283 nan 8.250 nan 0.000 0.446 97 A N 0.187 122.984 122.820 -0.038 0.000 2.066 97 A HA 0.059 4.375 4.320 -0.006 0.000 0.218 97 A C 1.536 179.094 177.584 -0.043 0.000 1.157 97 A CA 1.433 53.437 52.037 -0.056 0.000 0.670 97 A CB -0.199 18.735 19.000 -0.110 0.000 0.804 97 A HN 0.443 nan 8.150 nan 0.000 0.453 98 G N -2.425 106.357 108.800 -0.029 0.000 2.198 98 G HA2 -0.073 3.883 3.960 -0.006 0.000 0.156 98 G HA3 -0.073 3.883 3.960 -0.006 0.000 0.156 98 G C 0.028 174.923 174.900 -0.008 0.000 1.012 98 G CA -0.124 44.969 45.100 -0.012 0.000 0.692 98 G HN 0.607 nan 8.290 nan 0.000 0.492 99 V N 1.864 121.772 119.914 -0.009 0.000 2.655 99 V HA 0.178 4.294 4.120 -0.006 0.000 0.300 99 V C 1.266 177.382 176.094 0.037 0.000 1.044 99 V CA 0.501 62.810 62.300 0.016 0.000 1.095 99 V CB 1.266 33.128 31.823 0.064 0.000 0.952 99 V HN 0.398 nan 8.190 nan 0.000 0.485 100 N N 3.021 121.740 118.700 0.031 0.000 2.432 100 N HA 0.091 4.828 4.740 -0.006 0.000 0.174 100 N C 0.131 175.670 175.510 0.048 0.000 1.037 100 N CA 0.365 53.434 53.050 0.031 0.000 0.892 100 N CB 0.376 38.873 38.487 0.016 0.000 1.049 100 N HN 0.616 nan 8.380 nan 0.000 0.442 101 N N -0.052 118.682 118.700 0.055 0.000 2.310 101 N HA 0.161 4.898 4.740 -0.006 0.000 0.292 101 N C -1.824 173.759 175.510 0.121 0.000 1.049 101 N CA -0.328 52.765 53.050 0.072 0.000 0.849 101 N CB 2.372 40.872 38.487 0.023 0.000 1.532 101 N HN 0.044 nan 8.380 nan 0.000 0.479 102 Y N 2.106 122.414 120.300 0.014 0.000 2.326 102 Y HA 0.528 5.073 4.550 -0.009 0.000 0.331 102 Y C -0.763 175.166 175.900 0.048 0.000 0.962 102 Y CA -0.612 57.511 58.100 0.038 0.000 1.167 102 Y CB 0.887 39.378 38.460 0.053 0.000 1.148 102 Y HN 0.420 nan 8.280 nan 0.000 0.463 103 I N 6.672 127.230 120.570 -0.020 0.000 2.406 103 I HA 0.360 4.526 4.170 -0.006 0.000 0.290 103 I C -1.009 175.160 176.117 0.086 0.000 0.999 103 I CA -1.102 60.228 61.300 0.050 0.000 1.124 103 I CB 1.726 39.711 38.000 -0.024 0.000 1.289 103 I HN 0.249 nan 8.210 nan 0.000 0.441 104 V N 6.915 126.950 119.914 0.201 0.000 2.370 104 V HA 0.262 4.378 4.120 -0.006 0.000 0.279 104 V C 0.313 176.546 176.094 0.232 0.000 1.029 104 V CA -0.817 61.605 62.300 0.204 0.000 0.870 104 V CB 1.137 33.092 31.823 0.220 0.000 0.984 104 V HN 0.657 nan 8.190 nan 0.000 0.451 105 K N 6.321 126.786 120.400 0.108 0.000 2.219 105 K HA 0.355 4.672 4.320 -0.006 0.000 0.258 105 K C -2.237 174.275 176.600 -0.147 0.000 1.008 105 K CA -1.136 55.027 56.287 -0.206 0.000 0.928 105 K CB 0.403 32.729 32.500 -0.289 0.000 0.983 105 K HN 0.470 nan 8.250 nan 0.000 0.484 106 P HA 0.275 nan 4.420 nan 0.000 0.278 106 P C -1.151 175.917 177.300 -0.386 0.000 1.258 106 P CA -0.387 62.417 63.100 -0.494 0.000 0.811 106 P CB 0.526 32.057 31.700 -0.282 0.000 1.063 107 F N -2.782 117.169 119.950 0.002 0.000 2.626 107 F HA 0.571 5.094 4.527 -0.007 0.000 0.311 107 F C 0.255 176.055 175.800 0.001 0.000 1.088 107 F CA -1.254 56.748 58.000 0.003 0.000 0.949 107 F CB 0.231 39.232 39.000 0.002 0.000 1.322 107 F HN 0.293 nan 8.300 nan 0.000 0.461 108 T N -2.098 112.609 114.554 0.256 0.000 2.849 108 T HA 0.365 4.712 4.350 -0.006 0.000 0.284 108 T C -2.136 172.685 174.700 0.202 0.000 1.004 108 T CA -1.571 60.632 62.100 0.172 0.000 1.021 108 T CB 1.273 70.200 68.868 0.098 0.000 1.013 108 T HN 0.411 nan 8.240 nan 0.000 0.527 109 P HA -0.163 nan 4.420 nan 0.000 0.216 109 P C 1.729 179.052 177.300 0.038 0.000 1.153 109 P CA 1.186 64.337 63.100 0.085 0.000 0.858 109 P CB 0.053 31.788 31.700 0.058 0.000 0.789 110 Q N -0.287 119.536 119.800 0.039 0.000 2.079 110 Q HA -0.101 4.235 4.340 -0.006 0.000 0.200 110 Q C 1.898 177.901 176.000 0.005 0.000 0.974 110 Q CA 1.556 57.370 55.803 0.018 0.000 0.840 110 Q CB -1.203 27.549 28.738 0.023 0.000 0.898 110 Q HN -0.008 nan 8.270 nan 0.000 0.430 111 V N 0.483 120.415 119.914 0.029 0.000 2.358 111 V HA -0.203 3.914 4.120 -0.006 0.000 0.246 111 V C 2.203 178.246 176.094 -0.085 0.000 1.047 111 V CA 1.498 63.808 62.300 0.016 0.000 1.035 111 V CB -0.637 31.239 31.823 0.089 0.000 0.658 111 V HN 0.406 nan 8.190 nan 0.000 0.452 112 L N 0.375 121.492 121.223 -0.176 0.000 2.046 112 L HA -0.174 4.163 4.340 -0.006 0.000 0.208 112 L C 2.423 179.152 176.870 -0.235 0.000 1.077 112 L CA 2.147 56.725 54.840 -0.437 0.000 0.747 112 L CB -0.791 40.904 42.059 -0.607 0.000 0.896 112 L HN 0.249 nan 8.230 nan 0.000 0.432 113 K N -0.449 119.878 120.400 -0.122 0.000 2.020 113 K HA -0.245 4.072 4.320 -0.006 0.000 0.212 113 K C 1.943 178.508 176.600 -0.058 0.000 1.050 113 K CA 2.120 58.366 56.287 -0.069 0.000 0.929 113 K CB -0.153 32.329 32.500 -0.030 0.000 0.714 113 K HN 0.496 nan 8.250 nan 0.000 0.443 114 E N 0.277 120.447 120.200 -0.050 0.000 2.058 114 E HA -0.211 4.135 4.350 -0.006 0.000 0.194 114 E C 2.068 178.640 176.600 -0.046 0.000 0.997 114 E CA 1.581 57.960 56.400 -0.034 0.000 0.801 114 E CB 0.021 29.710 29.700 -0.019 0.000 0.746 114 E HN 0.299 nan 8.360 nan 0.000 0.450 115 K N 0.478 120.830 120.400 -0.080 0.000 2.103 115 K HA -0.055 4.262 4.320 -0.006 0.000 0.204 115 K C 2.236 178.781 176.600 -0.091 0.000 1.052 115 K CA 0.734 56.971 56.287 -0.082 0.000 0.945 115 K CB -0.049 32.386 32.500 -0.109 0.000 0.722 115 K HN 0.102 nan 8.250 nan 0.000 0.443 116 L N 0.881 122.030 121.223 -0.123 0.000 2.141 116 L HA -0.156 4.180 4.340 -0.006 0.000 0.209 116 L C 2.535 179.372 176.870 -0.055 0.000 1.094 116 L CA 1.114 55.889 54.840 -0.108 0.000 0.763 116 L CB -0.253 41.725 42.059 -0.134 0.000 0.908 116 L HN 0.280 nan 8.230 nan 0.000 0.437 117 E N 0.050 120.232 120.200 -0.030 0.000 2.106 117 E HA -0.177 4.169 4.350 -0.006 0.000 0.192 117 E C 2.230 178.834 176.600 0.006 0.000 0.984 117 E CA 0.965 57.369 56.400 0.008 0.000 0.806 117 E CB 0.180 29.885 29.700 0.009 0.000 0.750 117 E HN 0.210 nan 8.360 nan 0.000 0.458 118 V N 0.376 120.284 119.914 -0.008 0.000 2.282 118 V HA -0.290 3.826 4.120 -0.006 0.000 0.249 118 V C 2.270 178.363 176.094 -0.002 0.000 1.057 118 V CA 1.741 64.039 62.300 -0.004 0.000 1.032 118 V CB -0.276 31.543 31.823 -0.007 0.000 0.645 118 V HN 0.250 nan 8.190 nan 0.000 0.447 119 V N -1.195 118.710 119.914 -0.016 0.000 2.446 119 V HA -0.029 4.087 4.120 -0.006 0.000 0.244 119 V C 1.896 177.983 176.094 -0.012 0.000 1.039 119 V CA 1.528 63.816 62.300 -0.019 0.000 1.045 119 V CB -0.231 31.566 31.823 -0.044 0.000 0.681 119 V HN 0.413 nan 8.190 nan 0.000 0.459 120 L N -0.975 120.242 121.223 -0.011 0.000 2.672 120 L HA 0.498 4.835 4.340 -0.006 0.000 0.236 120 L C 1.504 178.464 176.870 0.151 0.000 1.092 120 L CA 0.616 55.469 54.840 0.023 0.000 0.887 120 L CB -0.159 41.815 42.059 -0.142 0.000 1.168 120 L HN 0.502 nan 8.230 nan 0.000 0.502 121 G N 1.267 110.130 108.800 0.104 0.000 2.574 121 G HA2 -0.325 3.631 3.960 -0.006 0.000 0.282 121 G HA3 -0.325 3.631 3.960 -0.006 0.000 0.282 121 G C 0.126 175.123 174.900 0.162 0.000 1.257 121 G CA 0.189 45.350 45.100 0.101 0.000 0.956 121 G HN 0.343 nan 8.290 nan 0.000 0.560 122 T N -1.803 112.795 114.554 0.074 0.000 2.940 122 T HA 0.658 5.004 4.350 -0.006 0.000 0.288 122 T C -0.003 174.590 174.700 -0.178 0.000 1.033 122 T CA 0.024 62.117 62.100 -0.012 0.000 1.033 122 T CB 2.278 71.126 68.868 -0.033 0.000 1.079 122 T HN 0.962 nan 8.240 nan 0.000 0.496 123 N N 0.000 118.430 118.700 -0.449 0.000 1.763 123 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 123 N CA 0.000 52.721 53.050 -0.547 0.000 0.885 123 N CB 0.000 37.765 38.487 -1.203 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667