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 1avd_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKcSLTGKWT NDLGSNMTIG AVNSRGEFTG TYTTAVTATS NEIKESPLHG DATA SEQUENCE TENTINKRTQ PTFGFTVNWK FSESTTVFTG QcFIDRNGKE VLKTMWLLRS DATA SEQUENCE SVNDIGDDWK ATRVGINIFT RLRT 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.319 176.300 0.032 0.000 0.893 2 R CA 0.000 56.122 56.100 0.036 0.000 0.921 2 R CB 0.000 30.320 30.300 0.033 0.000 0.687 3 K N 0.502 120.925 120.400 0.038 0.000 2.535 3 K HA 0.367 4.686 4.320 -0.002 0.000 0.310 3 K C -2.269 174.359 176.600 0.047 0.000 1.178 3 K CA -0.294 56.012 56.287 0.032 0.000 1.052 3 K CB 1.823 34.334 32.500 0.019 0.000 1.364 3 K HN 0.346 nan 8.250 nan 0.000 0.475 4 c N 4.914 123.544 118.600 0.050 0.000 2.258 4 c HA 0.720 5.289 4.570 -0.002 0.000 0.321 4 c C -0.289 173.834 174.090 0.055 0.000 1.168 4 c CA -0.196 56.179 56.329 0.077 0.000 1.531 4 c CB -0.883 41.671 42.510 0.073 0.000 2.095 4 c HN 0.783 nan 8.230 nan 0.000 0.449 5 S N 4.888 120.631 115.700 0.072 0.000 2.565 5 S HA 0.528 4.997 4.470 -0.002 0.000 0.290 5 S C 0.521 175.190 174.600 0.115 0.000 1.150 5 S CA -0.729 57.490 58.200 0.031 0.000 1.058 5 S CB 1.353 64.550 63.200 -0.004 0.000 1.032 5 S HN 0.522 nan 8.310 nan 0.000 0.510 6 L N 2.042 123.228 121.223 -0.063 0.000 2.217 6 L HA 0.137 4.476 4.340 -0.002 0.000 0.211 6 L C 1.283 178.200 176.870 0.078 0.000 1.107 6 L CA 1.309 56.040 54.840 -0.183 0.000 0.783 6 L CB -1.134 40.513 42.059 -0.686 0.000 0.919 6 L HN 0.833 nan 8.230 nan 0.000 0.442 7 T N 0.409 114.943 114.554 -0.033 0.000 2.902 7 T HA 0.478 4.828 4.350 -0.002 0.000 0.301 7 T C 0.459 175.120 174.700 -0.065 0.000 1.012 7 T CA 0.608 62.680 62.100 -0.048 0.000 1.151 7 T CB 0.357 69.178 68.868 -0.078 0.000 0.946 7 T HN 0.583 nan 8.240 nan 0.000 0.542 8 G N 2.544 111.267 108.800 -0.127 0.000 2.340 8 G HA2 0.186 4.145 3.960 -0.002 0.000 0.282 8 G HA3 0.186 4.145 3.960 -0.002 0.000 0.282 8 G C -1.839 172.812 174.900 -0.415 0.000 1.312 8 G CA -1.056 43.831 45.100 -0.354 0.000 0.942 8 G HN 0.615 nan 8.290 nan 0.000 0.495 9 K N -0.409 119.654 120.400 -0.561 0.000 2.292 9 K HA 0.607 4.926 4.320 -0.002 0.000 0.257 9 K C -1.445 174.852 176.600 -0.504 0.000 0.940 9 K CA -0.436 55.637 56.287 -0.356 0.000 0.811 9 K CB 1.927 34.304 32.500 -0.205 0.000 1.120 9 K HN 0.462 nan 8.250 nan 0.000 0.428 10 W N 0.424 121.695 121.300 -0.048 0.000 2.950 10 W HA 0.421 5.081 4.660 -0.001 0.000 0.340 10 W C 0.353 176.916 176.519 0.074 0.000 1.139 10 W CA -0.682 56.695 57.345 0.053 0.000 1.188 10 W CB 1.643 31.192 29.460 0.147 0.000 1.426 10 W HN 0.404 nan 8.180 nan 0.000 0.531 11 T N 0.810 115.551 114.554 0.311 0.000 2.804 11 T HA 0.682 5.032 4.350 -0.002 0.000 0.272 11 T C -1.037 173.673 174.700 0.016 0.000 0.986 11 T CA -0.513 61.662 62.100 0.125 0.000 0.999 11 T CB 1.169 70.067 68.868 0.051 0.000 1.307 11 T HN 0.587 nan 8.240 nan 0.000 0.586 12 N N -0.490 118.125 118.700 -0.141 0.000 2.961 12 N HA 0.196 4.935 4.740 -0.002 0.000 0.245 12 N C 0.155 175.584 175.510 -0.135 0.000 1.404 12 N CA -0.217 52.636 53.050 -0.329 0.000 0.880 12 N CB 0.603 38.544 38.487 -0.909 0.000 1.461 12 N HN 0.632 nan 8.380 nan 0.000 0.510 13 D N 0.473 120.821 120.400 -0.087 0.000 2.362 13 D HA -0.168 4.471 4.640 -0.002 0.000 0.215 13 D C 0.796 177.108 176.300 0.019 0.000 0.978 13 D CA 1.139 55.138 54.000 -0.002 0.000 0.921 13 D CB -0.014 40.809 40.800 0.038 0.000 0.895 13 D HN 0.591 nan 8.370 nan 0.000 0.494 14 L N -1.596 119.634 121.223 0.012 0.000 2.766 14 L HA 0.396 4.735 4.340 -0.002 0.000 0.242 14 L C 1.811 178.694 176.870 0.022 0.000 1.136 14 L CA 0.232 55.094 54.840 0.036 0.000 0.933 14 L CB 0.675 42.774 42.059 0.067 0.000 1.241 14 L HN 0.254 nan 8.230 nan 0.000 0.522 15 G N -0.706 108.095 108.800 0.002 0.000 2.254 15 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.225 15 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.225 15 G C 0.457 175.357 174.900 0.000 0.000 1.003 15 G CA 0.143 45.245 45.100 0.002 0.000 0.622 15 G HN 0.256 nan 8.290 nan 0.000 0.507 16 S N 1.078 116.786 115.700 0.014 0.000 2.569 16 S HA 0.478 4.947 4.470 -0.002 0.000 0.274 16 S C 0.125 174.682 174.600 -0.071 0.000 1.353 16 S CA 0.251 58.468 58.200 0.029 0.000 1.023 16 S CB 0.692 64.015 63.200 0.205 0.000 0.876 16 S HN 0.532 nan 8.310 nan 0.000 0.540 17 N N 1.077 119.689 118.700 -0.147 0.000 2.310 17 N HA 0.514 5.253 4.740 -0.002 0.000 0.292 17 N C -0.917 174.405 175.510 -0.313 0.000 1.049 17 N CA -0.504 52.461 53.050 -0.142 0.000 0.849 17 N CB 1.662 40.115 38.487 -0.056 0.000 1.532 17 N HN 0.629 nan 8.380 nan 0.000 0.479 18 M N -0.850 118.650 119.600 -0.166 0.000 2.662 18 M HA 0.712 5.191 4.480 -0.002 0.000 0.310 18 M C -0.229 176.050 176.300 -0.035 0.000 1.204 18 M CA -0.811 54.345 55.300 -0.240 0.000 0.891 18 M CB 2.309 34.639 32.600 -0.451 0.000 1.732 18 M HN 0.332 nan 8.290 nan 0.000 0.467 19 T N 0.729 115.239 114.554 -0.074 0.000 2.949 19 T HA 0.697 5.047 4.350 -0.002 0.000 0.300 19 T C -1.023 173.643 174.700 -0.056 0.000 0.988 19 T CA -0.665 61.413 62.100 -0.037 0.000 0.993 19 T CB 0.627 69.464 68.868 -0.052 0.000 0.984 19 T HN 0.716 nan 8.240 nan 0.000 0.442 20 I N 3.244 123.799 120.570 -0.025 0.000 2.530 20 I HA 0.620 4.789 4.170 -0.002 0.000 0.297 20 I C 1.072 177.161 176.117 -0.046 0.000 1.011 20 I CA -1.161 60.108 61.300 -0.051 0.000 1.107 20 I CB 1.875 39.791 38.000 -0.139 0.000 1.285 20 I HN 0.848 nan 8.210 nan 0.000 0.436 21 G N 3.353 112.141 108.800 -0.020 0.000 3.226 21 G HA2 0.564 4.523 3.960 -0.002 0.000 0.190 21 G HA3 0.564 4.523 3.960 -0.002 0.000 0.190 21 G C 0.371 175.257 174.900 -0.023 0.000 1.988 21 G CA 0.345 45.433 45.100 -0.020 0.000 0.859 21 G HN 0.724 nan 8.290 nan 0.000 0.631 22 A N -1.589 121.241 122.820 0.017 0.000 2.296 22 A HA 0.631 4.950 4.320 -0.002 0.000 0.276 22 A C -0.745 176.863 177.584 0.041 0.000 1.356 22 A CA -0.009 52.039 52.037 0.019 0.000 0.825 22 A CB 0.599 19.620 19.000 0.035 0.000 1.308 22 A HN 1.177 nan 8.150 nan 0.000 0.515 23 V N 1.136 121.081 119.914 0.052 0.000 2.928 23 V HA 0.091 4.210 4.120 -0.002 0.000 0.257 23 V C -0.090 176.043 176.094 0.065 0.000 1.105 23 V CA -0.722 61.627 62.300 0.082 0.000 0.939 23 V CB 0.664 32.488 31.823 0.001 0.000 1.058 23 V HN 0.999 nan 8.190 nan 0.000 0.495 24 N N 1.410 120.160 118.700 0.084 0.000 2.149 24 N HA -0.030 4.709 4.740 -0.002 0.000 0.215 24 N C 1.156 176.696 175.510 0.050 0.000 1.357 24 N CA 0.699 53.785 53.050 0.060 0.000 0.869 24 N CB 0.323 38.851 38.487 0.068 0.000 1.063 24 N HN 0.647 nan 8.380 nan 0.000 0.439 25 S N 0.150 115.873 115.700 0.039 0.000 2.555 25 S HA -0.007 4.462 4.470 -0.002 0.000 0.230 25 S C 1.004 175.628 174.600 0.040 0.000 0.978 25 S CA 0.774 58.994 58.200 0.033 0.000 0.934 25 S CB -0.027 63.188 63.200 0.025 0.000 0.766 25 S HN 0.411 nan 8.310 nan 0.000 0.533 26 R N 0.289 120.820 120.500 0.051 0.000 2.365 26 R HA 0.425 4.764 4.340 -0.002 0.000 0.223 26 R C 1.565 177.915 176.300 0.083 0.000 0.899 26 R CA 0.512 56.646 56.100 0.056 0.000 1.059 26 R CB -0.365 29.960 30.300 0.042 0.000 1.086 26 R HN 0.263 nan 8.270 nan 0.000 0.522 27 G N 0.380 109.248 108.800 0.114 0.000 2.217 27 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.246 27 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.246 27 G C -0.035 175.054 174.900 0.315 0.000 0.990 27 G CA 0.022 45.233 45.100 0.185 0.000 0.627 27 G HN 0.383 nan 8.290 nan 0.000 0.522 28 E N 0.011 120.325 120.200 0.190 0.000 2.413 28 E HA 0.532 4.881 4.350 -0.002 0.000 0.263 28 E C 0.058 176.806 176.600 0.247 0.000 1.015 28 E CA 0.570 57.042 56.400 0.120 0.000 0.916 28 E CB 0.176 29.907 29.700 0.053 0.000 0.947 28 E HN 0.833 nan 8.360 nan 0.000 0.440 29 F N -0.935 119.035 119.950 0.033 0.000 2.746 29 F HA 0.458 4.984 4.527 -0.002 0.000 0.311 29 F C -1.039 174.743 175.800 -0.029 0.000 1.135 29 F CA -1.010 56.986 58.000 -0.007 0.000 0.954 29 F CB 0.770 39.751 39.000 -0.031 0.000 1.276 29 F HN 0.323 nan 8.300 nan 0.000 0.440 30 T N -0.750 113.863 114.554 0.097 0.000 2.887 30 T HA 1.024 5.373 4.350 -0.002 0.000 0.292 30 T C -0.381 174.293 174.700 -0.042 0.000 1.087 30 T CA -0.496 61.531 62.100 -0.121 0.000 1.009 30 T CB 1.675 70.360 68.868 -0.305 0.000 1.203 30 T HN 1.997 nan 8.240 nan 0.000 0.518 31 G N -0.024 108.682 108.800 -0.157 0.000 2.428 31 G HA2 0.613 4.572 3.960 -0.002 0.000 0.305 31 G HA3 0.613 4.572 3.960 -0.002 0.000 0.305 31 G C -0.848 173.976 174.900 -0.126 0.000 1.260 31 G CA -0.118 44.918 45.100 -0.107 0.000 0.853 31 G HN 1.358 nan 8.290 nan 0.000 0.480 32 T N -2.835 111.670 114.554 -0.081 0.000 2.916 32 T HA 0.737 5.086 4.350 -0.002 0.000 0.292 32 T C -1.654 173.056 174.700 0.017 0.000 1.064 32 T CA -0.727 61.358 62.100 -0.025 0.000 1.011 32 T CB 2.449 71.319 68.868 0.002 0.000 1.152 32 T HN 0.871 nan 8.240 nan 0.000 0.510 33 Y N 0.573 120.846 120.300 -0.046 0.000 2.406 33 Y HA 0.527 5.076 4.550 -0.002 0.000 0.340 33 Y C -0.501 175.493 175.900 0.157 0.000 0.975 33 Y CA -0.608 57.501 58.100 0.016 0.000 1.056 33 Y CB 2.351 40.765 38.460 -0.076 0.000 1.210 33 Y HN 0.947 nan 8.280 nan 0.000 0.448 34 T N 2.156 116.811 114.554 0.168 0.000 3.060 34 T HA 0.181 4.530 4.350 -0.002 0.000 0.367 34 T C -0.017 174.892 174.700 0.349 0.000 1.229 34 T CA -0.693 61.556 62.100 0.249 0.000 1.104 34 T CB 0.606 69.516 68.868 0.070 0.000 1.083 34 T HN 0.655 nan 8.240 nan 0.000 0.524 35 T N 1.281 116.217 114.554 0.637 0.000 2.860 35 T HA 0.489 4.838 4.350 -0.002 0.000 0.299 35 T C 1.226 176.038 174.700 0.186 0.000 1.045 35 T CA 0.007 62.404 62.100 0.495 0.000 1.071 35 T CB 0.501 69.618 68.868 0.415 0.000 0.985 35 T HN 0.631 nan 8.240 nan 0.000 0.537 36 A N 2.799 125.697 122.820 0.130 0.000 2.382 36 A HA 0.551 4.870 4.320 -0.002 0.000 0.228 36 A C 0.442 178.026 177.584 -0.000 0.000 1.217 36 A CA 0.460 52.523 52.037 0.044 0.000 0.923 36 A CB 0.026 19.055 19.000 0.048 0.000 0.979 36 A HN 1.256 nan 8.150 nan 0.000 0.515 37 V N -4.339 115.571 119.914 -0.007 0.000 3.178 37 V HA 0.864 4.983 4.120 -0.002 0.000 0.302 37 V C -0.998 175.041 176.094 -0.091 0.000 1.262 37 V CA -0.414 61.859 62.300 -0.044 0.000 1.030 37 V CB 1.473 33.286 31.823 -0.016 0.000 1.074 37 V HN 0.065 nan 8.190 nan 0.000 0.438 38 T N 1.205 115.704 114.554 -0.091 0.000 2.900 38 T HA 0.797 5.147 4.350 -0.002 0.000 0.303 38 T C 0.572 175.224 174.700 -0.080 0.000 1.142 38 T CA 0.086 62.126 62.100 -0.099 0.000 1.007 38 T CB 1.878 70.717 68.868 -0.048 0.000 1.156 38 T HN 1.382 nan 8.240 nan 0.000 0.490 39 A N 0.838 123.598 122.820 -0.100 0.000 2.095 39 A HA 0.386 4.705 4.320 -0.002 0.000 0.212 39 A C 1.286 178.843 177.584 -0.045 0.000 1.162 39 A CA 0.594 52.590 52.037 -0.069 0.000 0.753 39 A CB -0.066 18.887 19.000 -0.079 0.000 0.840 39 A HN 0.655 nan 8.150 nan 0.000 0.468 40 T N -0.695 113.840 114.554 -0.032 0.000 2.849 40 T HA 0.432 4.781 4.350 -0.002 0.000 0.276 40 T C -0.090 174.619 174.700 0.015 0.000 0.971 40 T CA -0.235 61.866 62.100 0.002 0.000 0.949 40 T CB 0.882 69.764 68.868 0.022 0.000 1.093 40 T HN 0.025 nan 8.240 nan 0.000 0.545 41 S N 2.792 118.504 115.700 0.019 0.000 2.457 41 S HA 0.497 4.966 4.470 -0.002 0.000 0.216 41 S C -0.634 173.980 174.600 0.023 0.000 1.392 41 S CA -0.624 57.580 58.200 0.006 0.000 1.102 41 S CB -0.499 62.702 63.200 0.002 0.000 1.114 41 S HN 0.649 nan 8.310 nan 0.000 0.484 42 N N 1.646 120.356 118.700 0.017 0.000 2.636 42 N HA 0.160 4.899 4.740 -0.002 0.000 0.261 42 N C -1.541 173.906 175.510 -0.105 0.000 1.195 42 N CA -0.714 52.350 53.050 0.024 0.000 0.902 42 N CB 1.365 39.912 38.487 0.100 0.000 1.627 42 N HN 0.466 nan 8.380 nan 0.000 0.491 43 E N 1.543 121.679 120.200 -0.106 0.000 2.373 43 E HA 0.301 4.650 4.350 -0.002 0.000 0.267 43 E C -0.355 176.018 176.600 -0.378 0.000 1.032 43 E CA -0.433 55.852 56.400 -0.191 0.000 0.889 43 E CB 0.803 30.441 29.700 -0.104 0.000 0.984 43 E HN 0.305 nan 8.360 nan 0.000 0.425 44 I N 2.529 122.775 120.570 -0.540 0.000 2.692 44 I HA 0.066 4.235 4.170 -0.002 0.000 0.284 44 I C 0.388 176.329 176.117 -0.292 0.000 1.159 44 I CA 0.492 61.322 61.300 -0.784 0.000 1.423 44 I CB 0.184 37.843 38.000 -0.568 0.000 1.380 44 I HN 0.421 nan 8.210 nan 0.000 0.580 45 K N 4.707 125.043 120.400 -0.108 0.000 2.501 45 K HA 0.321 4.640 4.320 -0.002 0.000 0.252 45 K C -0.829 175.942 176.600 0.285 0.000 0.934 45 K CA -0.864 55.507 56.287 0.140 0.000 0.797 45 K CB 1.553 34.189 32.500 0.227 0.000 1.270 45 K HN 0.571 nan 8.250 nan 0.000 0.431 46 E N 1.095 121.414 120.200 0.198 0.000 2.568 46 E HA 0.029 4.378 4.350 -0.002 0.000 0.262 46 E C -0.655 176.100 176.600 0.258 0.000 0.961 46 E CA 0.774 57.304 56.400 0.217 0.000 0.945 46 E CB 0.481 30.256 29.700 0.125 0.000 0.924 46 E HN 0.440 nan 8.360 nan 0.000 0.467 47 S N 4.896 120.769 115.700 0.290 0.000 2.568 47 S HA 0.546 5.015 4.470 -0.002 0.000 0.302 47 S C -2.507 172.127 174.600 0.055 0.000 1.082 47 S CA -1.672 56.637 58.200 0.181 0.000 1.009 47 S CB 1.787 65.103 63.200 0.194 0.000 1.069 47 S HN 0.367 nan 8.310 nan 0.000 0.500 48 P HA 0.520 nan 4.420 nan 0.000 0.278 48 P C -1.179 176.069 177.300 -0.087 0.000 1.238 48 P CA -0.638 62.430 63.100 -0.054 0.000 0.794 48 P CB 0.562 32.259 31.700 -0.005 0.000 0.955 49 L N 0.530 121.651 121.223 -0.169 0.000 2.409 49 L HA 0.701 5.040 4.340 -0.002 0.000 0.262 49 L C -1.118 175.615 176.870 -0.228 0.000 0.992 49 L CA -0.412 54.362 54.840 -0.110 0.000 0.817 49 L CB 2.184 44.130 42.059 -0.187 0.000 1.350 49 L HN 0.411 nan 8.230 nan 0.000 0.411 50 H N 1.555 120.532 119.070 -0.156 0.000 2.856 50 H HA 0.801 5.356 4.556 -0.002 0.000 0.355 50 H C -0.687 174.403 175.328 -0.396 0.000 1.079 50 H CA -0.809 55.074 56.048 -0.274 0.000 1.240 50 H CB 2.251 31.901 29.762 -0.188 0.000 1.701 50 H HN 1.092 nan 8.280 nan 0.000 0.527 51 G N 0.705 108.983 108.800 -0.869 0.000 2.827 51 G HA2 0.578 4.537 3.960 -0.002 0.000 0.296 51 G HA3 0.578 4.537 3.960 -0.002 0.000 0.296 51 G C -1.077 173.270 174.900 -0.923 0.000 1.362 51 G CA -0.843 43.728 45.100 -0.881 0.000 0.809 51 G HN 0.589 nan 8.290 nan 0.000 0.522 52 T N -1.996 112.417 114.554 -0.235 0.000 2.921 52 T HA 0.640 4.989 4.350 -0.002 0.000 0.297 52 T C -1.036 173.914 174.700 0.417 0.000 1.013 52 T CA -0.651 61.530 62.100 0.135 0.000 0.990 52 T CB 2.508 71.408 68.868 0.052 0.000 1.023 52 T HN 0.506 nan 8.240 nan 0.000 0.447 53 E N 2.669 123.134 120.200 0.442 0.000 2.174 53 E HA 0.187 4.536 4.350 -0.002 0.000 0.282 53 E C -0.377 176.324 176.600 0.169 0.000 0.992 53 E CA -0.718 55.864 56.400 0.303 0.000 0.803 53 E CB 0.768 30.581 29.700 0.189 0.000 1.090 53 E HN 0.576 nan 8.360 nan 0.000 0.396 54 N N 2.189 120.966 118.700 0.128 0.000 2.518 54 N HA 0.022 4.761 4.740 -0.002 0.000 0.266 54 N C -0.708 174.836 175.510 0.055 0.000 1.196 54 N CA 0.646 53.739 53.050 0.073 0.000 0.947 54 N CB 0.866 39.378 38.487 0.042 0.000 1.098 54 N HN 0.535 nan 8.380 nan 0.000 0.450 55 T N 0.558 115.138 114.554 0.043 0.000 4.076 55 T HA 0.321 4.670 4.350 -0.002 0.000 0.222 55 T C -0.350 174.365 174.700 0.026 0.000 1.008 55 T CA -0.478 61.642 62.100 0.034 0.000 1.486 55 T CB -0.946 67.944 68.868 0.037 0.000 0.828 55 T HN 0.221 nan 8.240 nan 0.000 0.625 56 I N 2.261 122.844 120.570 0.021 0.000 2.886 56 I HA 0.514 4.683 4.170 -0.002 0.000 0.311 56 I C 0.134 176.259 176.117 0.013 0.000 1.287 56 I CA -0.225 61.085 61.300 0.016 0.000 0.995 56 I CB -0.349 37.659 38.000 0.014 0.000 1.962 56 I HN 0.456 nan 8.210 nan 0.000 0.586 57 N N 2.155 120.864 118.700 0.014 0.000 5.436 57 N HA -0.105 4.634 4.740 -0.002 0.000 0.301 57 N C -0.255 175.264 175.510 0.015 0.000 0.835 57 N CA -0.313 52.745 53.050 0.013 0.000 0.907 57 N CB -0.345 38.150 38.487 0.012 0.000 1.846 57 N HN 0.178 nan 8.380 nan 0.000 0.741 58 K N 1.569 121.978 120.400 0.016 0.000 3.908 58 K HA -0.221 4.098 4.320 -0.002 0.000 0.279 58 K C -0.411 176.200 176.600 0.017 0.000 0.889 58 K CA 1.099 57.396 56.287 0.017 0.000 0.974 58 K CB -0.296 32.214 32.500 0.016 0.000 1.646 58 K HN 0.291 nan 8.250 nan 0.000 0.435 59 R N 2.135 122.645 120.500 0.016 0.000 2.668 59 R HA 0.248 4.587 4.340 -0.002 0.000 0.279 59 R C 1.084 177.394 176.300 0.017 0.000 0.976 59 R CA -0.138 55.971 56.100 0.016 0.000 0.978 59 R CB 1.016 31.322 30.300 0.010 0.000 1.133 59 R HN 0.646 nan 8.270 nan 0.000 0.484 60 T N -1.470 113.098 114.554 0.024 0.000 3.067 60 T HA -0.035 4.314 4.350 -0.002 0.000 0.261 60 T C 0.540 175.255 174.700 0.025 0.000 1.110 60 T CA 0.573 62.690 62.100 0.029 0.000 1.113 60 T CB 0.090 68.982 68.868 0.040 0.000 0.917 60 T HN 0.560 nan 8.240 nan 0.000 0.499 61 Q N 1.911 121.712 119.800 0.001 0.000 3.122 61 Q HA 0.338 4.677 4.340 -0.002 0.000 0.282 61 Q C -2.933 173.002 176.000 -0.109 0.000 0.947 61 Q CA -2.082 53.681 55.803 -0.067 0.000 0.812 61 Q CB 1.582 30.262 28.738 -0.096 0.000 1.333 61 Q HN 0.307 nan 8.270 nan 0.000 0.430 62 P HA 0.036 nan 4.420 nan 0.000 0.274 62 P C 0.105 177.388 177.300 -0.030 0.000 1.246 62 P CA -0.033 63.053 63.100 -0.024 0.000 0.795 62 P CB 0.864 32.583 31.700 0.031 0.000 1.006 63 T N -1.108 113.419 114.554 -0.046 0.000 2.816 63 T HA 0.653 5.002 4.350 -0.002 0.000 0.282 63 T C 0.030 174.762 174.700 0.053 0.000 0.993 63 T CA -0.220 61.811 62.100 -0.116 0.000 0.994 63 T CB 0.073 68.867 68.868 -0.123 0.000 1.025 63 T HN 0.515 nan 8.240 nan 0.000 0.529 64 F N -2.806 117.142 119.950 -0.004 0.000 2.779 64 F HA 0.836 5.363 4.527 -0.001 0.000 0.316 64 F C -0.530 175.312 175.800 0.071 0.000 1.164 64 F CA -1.158 56.891 58.000 0.082 0.000 0.924 64 F CB 1.161 40.230 39.000 0.115 0.000 1.348 64 F HN 0.986 nan 8.300 nan 0.000 0.467 65 G N 0.236 109.298 108.800 0.437 0.000 2.704 65 G HA2 0.759 4.718 3.960 -0.002 0.000 0.293 65 G HA3 0.759 4.718 3.960 -0.002 0.000 0.293 65 G C -2.254 172.864 174.900 0.363 0.000 1.421 65 G CA -0.713 44.520 45.100 0.222 0.000 0.870 65 G HN 1.474 nan 8.290 nan 0.000 0.492 66 F N -1.579 118.525 119.950 0.257 0.000 2.688 66 F HA 0.759 5.285 4.527 -0.001 0.000 0.308 66 F C -0.631 175.247 175.800 0.131 0.000 1.117 66 F CA -1.243 56.829 58.000 0.119 0.000 0.976 66 F CB 0.996 40.059 39.000 0.104 0.000 1.291 66 F HN 0.512 nan 8.300 nan 0.000 0.439 67 T N 2.014 116.749 114.554 0.303 0.000 2.902 67 T HA 0.701 5.050 4.350 -0.002 0.000 0.283 67 T C -0.842 173.957 174.700 0.166 0.000 1.009 67 T CA -0.736 61.463 62.100 0.165 0.000 1.051 67 T CB 1.900 70.781 68.868 0.022 0.000 0.999 67 T HN 0.600 nan 8.240 nan 0.000 0.474 68 V N 2.954 122.834 119.914 -0.057 0.000 2.407 68 V HA 0.405 4.524 4.120 -0.002 0.000 0.291 68 V C -0.076 175.646 176.094 -0.620 0.000 1.018 68 V CA -1.038 60.986 62.300 -0.460 0.000 0.842 68 V CB 1.276 32.461 31.823 -1.064 0.000 0.996 68 V HN 0.764 nan 8.190 nan 0.000 0.426 69 N N 4.604 123.067 118.700 -0.396 0.000 2.719 69 N HA 0.238 4.977 4.740 -0.002 0.000 0.243 69 N C -0.417 174.964 175.510 -0.216 0.000 1.104 69 N CA -0.501 52.406 53.050 -0.239 0.000 0.981 69 N CB 0.213 38.654 38.487 -0.077 0.000 1.290 69 N HN 0.652 nan 8.380 nan 0.000 0.513 70 W N 2.992 124.203 121.300 -0.147 0.000 2.385 70 W HA -0.003 4.656 4.660 -0.002 0.000 0.336 70 W C 1.484 177.858 176.519 -0.242 0.000 1.351 70 W CA -0.743 56.413 57.345 -0.314 0.000 1.295 70 W CB 0.645 29.740 29.460 -0.607 0.000 1.239 70 W HN 0.238 nan 8.180 nan 0.000 0.565 71 K N 2.492 122.985 120.400 0.155 0.000 2.243 71 K HA -0.001 4.318 4.320 -0.002 0.000 0.201 71 K C 0.931 177.639 176.600 0.180 0.000 1.051 71 K CA 0.668 57.056 56.287 0.167 0.000 0.970 71 K CB -0.374 32.244 32.500 0.197 0.000 0.755 71 K HN 0.549 nan 8.250 nan 0.000 0.465 72 F N 0.020 120.057 119.950 0.146 0.000 2.898 72 F HA 0.453 4.979 4.527 -0.002 0.000 0.290 72 F C 0.008 175.842 175.800 0.056 0.000 1.195 72 F CA -0.975 57.073 58.000 0.080 0.000 1.387 72 F CB -0.082 38.950 39.000 0.053 0.000 0.976 72 F HN -0.164 nan 8.300 nan 0.000 0.510 73 S N -1.305 114.310 115.700 -0.141 0.000 2.597 73 S HA 0.221 4.690 4.470 -0.002 0.000 0.274 73 S C -0.020 174.529 174.600 -0.085 0.000 1.132 73 S CA -0.720 57.385 58.200 -0.158 0.000 0.835 73 S CB 0.926 63.911 63.200 -0.359 0.000 1.092 73 S HN 0.309 nan 8.310 nan 0.000 0.457 74 E N 0.903 121.071 120.200 -0.053 0.000 2.274 74 E HA 0.033 4.382 4.350 -0.002 0.000 0.194 74 E C 1.040 177.629 176.600 -0.017 0.000 0.996 74 E CA 0.919 57.303 56.400 -0.027 0.000 0.840 74 E CB 0.143 29.831 29.700 -0.019 0.000 0.772 74 E HN 0.687 nan 8.360 nan 0.000 0.491 75 S N -0.211 115.477 115.700 -0.021 0.000 2.713 75 S HA 0.382 4.851 4.470 -0.002 0.000 0.277 75 S C 0.051 174.731 174.600 0.134 0.000 1.168 75 S CA -0.683 57.532 58.200 0.025 0.000 0.994 75 S CB 1.876 65.070 63.200 -0.010 0.000 1.054 75 S HN -0.078 nan 8.310 nan 0.000 0.555 76 T N 0.704 115.350 114.554 0.153 0.000 2.916 76 T HA 0.608 4.957 4.350 -0.002 0.000 0.305 76 T C -1.069 173.737 174.700 0.177 0.000 1.119 76 T CA -0.668 61.524 62.100 0.154 0.000 1.008 76 T CB 1.612 70.487 68.868 0.012 0.000 1.129 76 T HN 0.656 nan 8.240 nan 0.000 0.480 77 T N 2.030 116.667 114.554 0.138 0.000 2.863 77 T HA 0.681 5.030 4.350 -0.002 0.000 0.285 77 T C -0.244 174.461 174.700 0.008 0.000 1.009 77 T CA -0.723 61.447 62.100 0.118 0.000 0.989 77 T CB 1.376 70.391 68.868 0.244 0.000 1.004 77 T HN 0.756 nan 8.240 nan 0.000 0.455 78 V N 0.860 120.749 119.914 -0.042 0.000 2.448 78 V HA 0.807 4.926 4.120 -0.002 0.000 0.295 78 V C -1.258 174.705 176.094 -0.218 0.000 1.025 78 V CA -0.934 61.330 62.300 -0.060 0.000 0.859 78 V CB 0.751 32.547 31.823 -0.044 0.000 0.988 78 V HN 0.701 nan 8.190 nan 0.000 0.431 79 F N 2.739 122.489 119.950 -0.333 0.000 2.443 79 F HA 0.816 5.342 4.527 -0.001 0.000 0.335 79 F C 0.716 176.257 175.800 -0.431 0.000 1.104 79 F CA -0.226 57.517 58.000 -0.429 0.000 1.013 79 F CB 2.534 40.834 39.000 -1.166 0.000 1.136 79 F HN 0.762 nan 8.300 nan 0.000 0.470 80 T N 0.139 114.624 114.554 -0.115 0.000 2.928 80 T HA 0.856 5.205 4.350 -0.002 0.000 0.296 80 T C -0.238 174.209 174.700 -0.421 0.000 1.000 80 T CA -0.877 61.051 62.100 -0.286 0.000 0.989 80 T CB 1.615 70.340 68.868 -0.240 0.000 1.005 80 T HN 0.910 nan 8.240 nan 0.000 0.442 81 G N 0.903 109.046 108.800 -1.095 0.000 2.753 81 G HA2 0.658 4.617 3.960 -0.002 0.000 0.303 81 G HA3 0.658 4.617 3.960 -0.002 0.000 0.303 81 G C -2.036 172.193 174.900 -1.118 0.000 1.242 81 G CA -0.787 43.760 45.100 -0.922 0.000 0.810 81 G HN 0.846 nan 8.290 nan 0.000 0.515 82 Q N -1.290 118.211 119.800 -0.499 0.000 2.315 82 Q HA 0.449 4.788 4.340 -0.002 0.000 0.273 82 Q C -1.362 174.530 176.000 -0.179 0.000 1.053 82 Q CA -0.706 54.874 55.803 -0.371 0.000 0.817 82 Q CB 2.463 30.829 28.738 -0.620 0.000 1.326 82 Q HN 0.658 nan 8.270 nan 0.000 0.423 83 c N 5.752 124.304 118.600 -0.080 0.000 2.305 83 c HA 0.403 4.972 4.570 -0.002 0.000 0.378 83 c C -0.567 173.435 174.090 -0.146 0.000 1.047 83 c CA -0.435 55.871 56.329 -0.038 0.000 1.385 83 c CB -2.008 40.508 42.510 0.010 0.000 1.825 83 c HN 0.597 nan 8.230 nan 0.000 0.508 84 F N 4.812 124.846 119.950 0.139 0.000 2.429 84 F HA 0.398 4.924 4.527 -0.002 0.000 0.348 84 F C 0.626 176.494 175.800 0.113 0.000 1.109 84 F CA -0.443 57.624 58.000 0.112 0.000 1.232 84 F CB 0.435 39.497 39.000 0.104 0.000 1.157 84 F HN 0.232 nan 8.300 nan 0.000 0.564 85 I N 3.221 123.983 120.570 0.321 0.000 2.297 85 I HA 0.134 4.303 4.170 -0.002 0.000 0.291 85 I C 0.315 176.548 176.117 0.193 0.000 1.033 85 I CA -0.875 60.551 61.300 0.210 0.000 1.253 85 I CB 0.120 38.205 38.000 0.142 0.000 1.396 85 I HN 0.553 nan 8.210 nan 0.000 0.476 86 D N 4.030 124.526 120.400 0.161 0.000 2.380 86 D HA 0.171 4.810 4.640 -0.002 0.000 0.254 86 D C 1.435 177.778 176.300 0.071 0.000 1.288 86 D CA -0.007 54.055 54.000 0.103 0.000 1.008 86 D CB 0.813 41.670 40.800 0.094 0.000 1.099 86 D HN 0.487 nan 8.370 nan 0.000 0.537 87 R N 0.077 120.604 120.500 0.045 0.000 2.153 87 R HA 0.046 4.385 4.340 -0.002 0.000 0.218 87 R C 0.965 177.285 176.300 0.034 0.000 1.072 87 R CA 0.579 56.700 56.100 0.034 0.000 0.990 87 R CB -0.261 30.051 30.300 0.020 0.000 0.889 87 R HN 0.194 nan 8.270 nan 0.000 0.452 88 N N 0.720 119.443 118.700 0.038 0.000 2.512 88 N HA -0.016 4.723 4.740 -0.002 0.000 0.183 88 N C 1.052 176.584 175.510 0.036 0.000 1.073 88 N CA 1.332 54.402 53.050 0.034 0.000 0.911 88 N CB 0.491 39.001 38.487 0.038 0.000 0.964 88 N HN 0.612 nan 8.380 nan 0.000 0.447 89 G N -0.065 108.763 108.800 0.047 0.000 2.176 89 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.253 89 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.253 89 G C 0.054 174.990 174.900 0.060 0.000 0.979 89 G CA -0.085 45.044 45.100 0.050 0.000 0.641 89 G HN 0.242 nan 8.290 nan 0.000 0.530 90 K N 1.012 121.453 120.400 0.069 0.000 2.205 90 K HA 0.378 4.697 4.320 -0.002 0.000 0.279 90 K C 0.449 177.128 176.600 0.133 0.000 1.027 90 K CA -0.425 55.911 56.287 0.082 0.000 0.932 90 K CB 1.233 33.777 32.500 0.073 0.000 1.032 90 K HN 0.419 nan 8.250 nan 0.000 0.466 91 E N 0.844 121.136 120.200 0.153 0.000 2.404 91 E HA 0.135 4.484 4.350 -0.002 0.000 0.261 91 E C -0.856 175.934 176.600 0.317 0.000 1.074 91 E CA -0.022 56.525 56.400 0.245 0.000 0.917 91 E CB 0.872 30.750 29.700 0.297 0.000 0.965 91 E HN 0.113 nan 8.360 nan 0.000 0.433 92 V N 3.755 123.880 119.914 0.351 0.000 2.610 92 V HA 0.114 4.233 4.120 -0.002 0.000 0.288 92 V C -1.232 175.073 176.094 0.351 0.000 1.055 92 V CA -0.733 61.780 62.300 0.356 0.000 0.902 92 V CB 1.112 33.111 31.823 0.294 0.000 1.030 92 V HN 0.457 nan 8.190 nan 0.000 0.448 93 L N 5.496 126.888 121.223 0.282 0.000 2.369 93 L HA 0.396 4.735 4.340 -0.002 0.000 0.279 93 L C 0.525 177.639 176.870 0.406 0.000 1.108 93 L CA 0.528 55.511 54.840 0.240 0.000 0.852 93 L CB 0.483 42.503 42.059 -0.066 0.000 1.169 93 L HN 0.490 nan 8.230 nan 0.000 0.452 94 K N 2.866 123.516 120.400 0.416 0.000 2.293 94 K HA 0.583 4.902 4.320 -0.002 0.000 0.267 94 K C -0.321 176.461 176.600 0.304 0.000 1.010 94 K CA -0.409 56.103 56.287 0.376 0.000 0.875 94 K CB 1.643 34.382 32.500 0.399 0.000 1.106 94 K HN 0.515 nan 8.250 nan 0.000 0.450 95 T N 2.036 116.796 114.554 0.343 0.000 2.838 95 T HA 0.671 5.021 4.350 -0.002 0.000 0.292 95 T C -1.516 173.339 174.700 0.259 0.000 1.113 95 T CA -0.734 61.572 62.100 0.344 0.000 1.008 95 T CB 1.534 70.817 68.868 0.692 0.000 1.259 95 T HN 0.670 nan 8.240 nan 0.000 0.520 96 M N 2.063 121.773 119.600 0.184 0.000 2.471 96 M HA 0.602 5.081 4.480 -0.002 0.000 0.284 96 M C -2.104 174.086 176.300 -0.182 0.000 1.203 96 M CA -0.457 54.798 55.300 -0.074 0.000 0.915 96 M CB 1.661 34.177 32.600 -0.141 0.000 1.734 96 M HN 0.819 nan 8.290 nan 0.000 0.485 97 W N 2.847 124.006 121.300 -0.234 0.000 3.039 97 W HA 0.786 5.445 4.660 -0.001 0.000 0.354 97 W C -2.561 173.796 176.519 -0.270 0.000 1.206 97 W CA -1.051 56.026 57.345 -0.446 0.000 1.134 97 W CB 0.907 29.747 29.460 -1.033 0.000 1.493 97 W HN 0.668 nan 8.180 nan 0.000 0.591 98 L N 2.426 123.762 121.223 0.188 0.000 2.438 98 L HA 0.378 4.717 4.340 -0.002 0.000 0.270 98 L C -1.179 175.854 176.870 0.271 0.000 0.972 98 L CA -0.970 53.987 54.840 0.195 0.000 0.831 98 L CB 2.250 44.324 42.059 0.024 0.000 1.273 98 L HN 0.317 nan 8.230 nan 0.000 0.405 99 L N 4.182 125.599 121.223 0.325 0.000 2.294 99 L HA 0.578 4.918 4.340 -0.002 0.000 0.283 99 L C -0.448 176.483 176.870 0.102 0.000 1.015 99 L CA -0.306 54.633 54.840 0.165 0.000 0.831 99 L CB 1.092 43.193 42.059 0.070 0.000 1.217 99 L HN 0.472 nan 8.230 nan 0.000 0.420 100 R N 3.386 123.929 120.500 0.072 0.000 2.198 100 R HA 0.557 4.896 4.340 -0.002 0.000 0.339 100 R C -0.778 175.532 176.300 0.017 0.000 1.020 100 R CA -0.069 56.052 56.100 0.034 0.000 0.864 100 R CB 0.283 30.598 30.300 0.024 0.000 1.105 100 R HN 0.798 nan 8.270 nan 0.000 0.463 101 S N 1.627 117.322 115.700 -0.009 0.000 2.632 101 S HA 0.283 4.752 4.470 -0.002 0.000 0.271 101 S C -0.279 174.301 174.600 -0.035 0.000 1.260 101 S CA -0.523 57.659 58.200 -0.031 0.000 1.010 101 S CB 1.292 64.462 63.200 -0.050 0.000 0.965 101 S HN 0.595 nan 8.310 nan 0.000 0.534 102 S N 1.286 116.964 115.700 -0.037 0.000 2.513 102 S HA 0.530 4.999 4.470 -0.002 0.000 0.276 102 S C -0.326 174.246 174.600 -0.047 0.000 1.254 102 S CA -0.704 57.475 58.200 -0.035 0.000 1.053 102 S CB -0.086 63.098 63.200 -0.026 0.000 0.958 102 S HN 0.590 nan 8.310 nan 0.000 0.491 103 V N 3.456 123.341 119.914 -0.049 0.000 2.864 103 V HA 0.641 4.760 4.120 -0.002 0.000 0.314 103 V C 0.400 176.470 176.094 -0.039 0.000 1.073 103 V CA -0.868 61.398 62.300 -0.058 0.000 0.956 103 V CB 1.896 33.666 31.823 -0.089 0.000 1.023 103 V HN 0.712 nan 8.190 nan 0.000 0.435 104 N N 1.096 119.775 118.700 -0.035 0.000 2.376 104 N HA 0.084 4.824 4.740 -0.002 0.000 0.177 104 N C -0.229 175.272 175.510 -0.015 0.000 1.024 104 N CA 1.189 54.227 53.050 -0.021 0.000 0.893 104 N CB -0.003 38.473 38.487 -0.018 0.000 0.980 104 N HN 0.950 nan 8.380 nan 0.000 0.439 105 D N -0.621 119.768 120.400 -0.018 0.000 2.686 105 D HA 0.138 4.777 4.640 -0.002 0.000 0.249 105 D C 1.075 177.374 176.300 -0.001 0.000 1.260 105 D CA -0.476 53.521 54.000 -0.005 0.000 0.910 105 D CB 1.273 42.075 40.800 0.003 0.000 1.323 105 D HN 0.011 nan 8.370 nan 0.000 0.561 106 I N 2.084 122.658 120.570 0.007 0.000 2.367 106 I HA -0.161 4.008 4.170 -0.002 0.000 0.256 106 I C 1.464 177.609 176.117 0.047 0.000 1.132 106 I CA 2.016 63.328 61.300 0.018 0.000 1.397 106 I CB 0.120 38.132 38.000 0.020 0.000 1.074 106 I HN 0.440 nan 8.210 nan 0.000 0.435 107 G N -0.283 108.551 108.800 0.058 0.000 2.848 107 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.208 107 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.208 107 G C 0.882 175.875 174.900 0.156 0.000 1.152 107 G CA 0.515 45.680 45.100 0.110 0.000 0.789 107 G HN 0.439 nan 8.290 nan 0.000 0.531 108 D N -0.316 120.110 120.400 0.044 0.000 2.398 108 D HA 0.028 4.667 4.640 -0.002 0.000 0.210 108 D C 1.605 177.756 176.300 -0.249 0.000 1.094 108 D CA -0.235 53.705 54.000 -0.100 0.000 0.839 108 D CB 0.245 40.976 40.800 -0.116 0.000 0.963 108 D HN 0.200 nan 8.370 nan 0.000 0.506 109 D N 1.270 121.628 120.400 -0.070 0.000 2.106 109 D HA -0.181 4.458 4.640 -0.002 0.000 0.191 109 D C 2.006 178.262 176.300 -0.073 0.000 0.997 109 D CA 1.040 55.010 54.000 -0.051 0.000 0.834 109 D CB -0.226 40.594 40.800 0.034 0.000 0.956 109 D HN 0.389 nan 8.370 nan 0.000 0.448 110 W N 2.248 123.548 121.300 -0.001 0.000 2.285 110 W HA -0.225 4.434 4.660 -0.001 0.000 0.290 110 W C 1.384 177.904 176.519 0.001 0.000 1.217 110 W CA 1.273 58.617 57.345 -0.001 0.000 1.207 110 W CB -0.795 28.664 29.460 -0.002 0.000 1.136 110 W HN 0.129 nan 8.180 nan 0.000 0.546 111 K N 0.736 120.676 120.400 -0.767 0.000 2.358 111 K HA 0.318 4.637 4.320 -0.002 0.000 0.197 111 K C 1.586 177.993 176.600 -0.323 0.000 1.025 111 K CA 0.680 56.552 56.287 -0.692 0.000 1.104 111 K CB -0.249 31.497 32.500 -1.257 0.000 0.855 111 K HN 0.017 nan 8.250 nan 0.000 0.531 112 A N 1.258 123.947 122.820 -0.220 0.000 2.235 112 A HA 0.090 4.410 4.320 -0.002 0.000 0.208 112 A C 0.122 177.676 177.584 -0.049 0.000 1.172 112 A CA 0.269 52.233 52.037 -0.121 0.000 0.786 112 A CB -0.202 18.742 19.000 -0.095 0.000 0.804 112 A HN 0.272 nan 8.150 nan 0.000 0.479 113 T N 1.051 115.590 114.554 -0.025 0.000 2.809 113 T HA 0.443 4.792 4.350 -0.002 0.000 0.296 113 T C -0.260 174.461 174.700 0.035 0.000 1.015 113 T CA -0.425 61.685 62.100 0.017 0.000 0.954 113 T CB 0.984 69.864 68.868 0.020 0.000 0.950 113 T HN 0.339 nan 8.240 nan 0.000 0.450 114 R N 1.776 122.322 120.500 0.077 0.000 2.460 114 R HA 0.742 5.081 4.340 -0.002 0.000 0.303 114 R C -0.996 175.389 176.300 0.142 0.000 0.968 114 R CA -0.767 55.407 56.100 0.124 0.000 0.889 114 R CB 2.188 32.601 30.300 0.188 0.000 1.123 114 R HN 0.383 nan 8.270 nan 0.000 0.455 115 V N 1.954 121.836 119.914 -0.054 0.000 2.680 115 V HA 0.912 5.031 4.120 -0.002 0.000 0.309 115 V C -0.411 175.179 176.094 -0.840 0.000 1.052 115 V CA -0.164 61.904 62.300 -0.387 0.000 0.908 115 V CB 1.930 33.603 31.823 -0.250 0.000 1.001 115 V HN 0.954 nan 8.190 nan 0.000 0.431 116 G N 4.696 112.436 108.800 -1.766 0.000 2.550 116 G HA2 0.530 4.489 3.960 -0.002 0.000 0.293 116 G HA3 0.530 4.489 3.960 -0.002 0.000 0.293 116 G C -1.724 172.379 174.900 -1.328 0.000 1.402 116 G CA -0.517 43.609 45.100 -1.623 0.000 0.784 116 G HN 0.653 nan 8.290 nan 0.000 0.482 117 I N -0.405 119.925 120.570 -0.400 0.000 3.205 117 I HA 0.607 4.776 4.170 -0.002 0.000 0.310 117 I C -0.517 175.857 176.117 0.429 0.000 1.089 117 I CA -0.977 60.295 61.300 -0.047 0.000 1.023 117 I CB 2.175 40.174 38.000 -0.002 0.000 1.269 117 I HN 0.747 nan 8.210 nan 0.000 0.512 118 N N 1.596 120.541 118.700 0.408 0.000 3.134 118 N HA 0.398 5.138 4.740 -0.002 0.000 0.235 118 N C -1.684 174.044 175.510 0.364 0.000 1.092 118 N CA -0.506 52.810 53.050 0.443 0.000 1.038 118 N CB 1.890 40.813 38.487 0.727 0.000 1.684 118 N HN 0.271 nan 8.380 nan 0.000 0.551 119 I N 2.209 122.896 120.570 0.195 0.000 2.447 119 I HA 0.457 4.626 4.170 -0.002 0.000 0.287 119 I C -1.140 175.052 176.117 0.124 0.000 1.023 119 I CA -0.505 60.933 61.300 0.231 0.000 1.083 119 I CB 1.055 39.163 38.000 0.181 0.000 1.245 119 I HN 0.306 nan 8.210 nan 0.000 0.434 120 F N 3.326 123.394 119.950 0.197 0.000 2.450 120 F HA 0.574 5.100 4.527 -0.002 0.000 0.332 120 F C 0.598 176.576 175.800 0.297 0.000 1.093 120 F CA -0.489 57.628 58.000 0.194 0.000 1.003 120 F CB 2.090 41.108 39.000 0.031 0.000 1.151 120 F HN 0.232 nan 8.300 nan 0.000 0.474 121 T N 3.384 118.259 114.554 0.535 0.000 2.886 121 T HA 0.353 4.702 4.350 -0.002 0.000 0.292 121 T C -0.282 174.639 174.700 0.367 0.000 1.012 121 T CA -0.827 61.533 62.100 0.435 0.000 0.982 121 T CB 1.100 70.105 68.868 0.228 0.000 1.018 121 T HN 0.377 nan 8.240 nan 0.000 0.451 122 R N 3.359 123.947 120.500 0.147 0.000 2.570 122 R HA 0.173 4.512 4.340 -0.002 0.000 0.277 122 R C 1.050 177.280 176.300 -0.116 0.000 1.039 122 R CA -0.051 55.914 56.100 -0.225 0.000 1.065 122 R CB 0.528 30.558 30.300 -0.450 0.000 0.964 122 R HN 0.619 nan 8.270 nan 0.000 0.428 123 L N 3.168 124.287 121.223 -0.174 0.000 2.056 123 L HA 0.011 4.350 4.340 -0.002 0.000 0.202 123 L C 0.408 177.203 176.870 -0.126 0.000 1.086 123 L CA 0.604 55.380 54.840 -0.107 0.000 0.758 123 L CB -0.165 41.826 42.059 -0.112 0.000 0.912 123 L HN 0.615 nan 8.230 nan 0.000 0.446 124 R N 1.153 121.546 120.500 -0.179 0.000 3.058 124 R HA -0.106 4.233 4.340 -0.002 0.000 0.231 124 R C -0.163 176.067 176.300 -0.118 0.000 0.791 124 R CA 0.166 56.170 56.100 -0.159 0.000 1.034 124 R CB -1.203 28.971 30.300 -0.210 0.000 0.950 124 R HN 0.221 nan 8.270 nan 0.000 0.386 125 T N 0.000 114.502 114.554 -0.087 0.000 3.816 125 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 125 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 125 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 125 T HN 0.000 nan 8.240 nan 0.000 0.658