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 1kvo_1_E DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.536 175.510 0.044 0.000 1.280 1 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 1 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 2 L N 0.060 121.300 121.223 0.028 0.000 2.191 2 L HA -0.042 4.297 4.340 -0.000 0.000 0.212 2 L C 1.772 178.722 176.870 0.133 0.000 1.103 2 L CA 0.973 55.891 54.840 0.130 0.000 0.769 2 L CB -0.476 41.605 42.059 0.037 0.000 0.908 2 L HN 0.450 nan 8.230 nan 0.000 0.438 3 V N 0.096 120.043 119.914 0.054 0.000 2.379 3 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 3 V C 2.223 178.394 176.094 0.128 0.000 1.044 3 V CA 1.590 63.928 62.300 0.065 0.000 1.036 3 V CB -0.586 31.253 31.823 0.025 0.000 0.664 3 V HN 0.505 nan 8.190 nan 0.000 0.453 4 N N 0.111 118.848 118.700 0.061 0.000 2.058 4 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 4 N C 1.783 177.382 175.510 0.149 0.000 1.037 4 N CA 1.510 54.612 53.050 0.088 0.000 0.848 4 N CB -0.617 37.604 38.487 -0.443 0.000 1.021 4 N HN 0.420 nan 8.380 nan 0.000 0.422 5 F N 2.519 122.472 119.950 0.006 0.000 2.095 5 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 5 F C 2.531 178.355 175.800 0.041 0.000 1.104 5 F CA 1.384 59.406 58.000 0.037 0.000 1.232 5 F CB -0.942 38.121 39.000 0.105 0.000 0.987 5 F HN 0.239 nan 8.300 nan 0.000 0.475 6 H N 0.661 119.723 119.070 -0.013 0.000 2.353 6 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 6 H C 2.423 177.730 175.328 -0.035 0.000 1.090 6 H CA 1.941 57.923 56.048 -0.110 0.000 1.327 6 H CB 0.010 29.749 29.762 -0.038 0.000 1.383 6 H HN 0.261 nan 8.280 nan 0.000 0.508 7 R N -0.292 120.318 120.500 0.183 0.000 2.075 7 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 7 R C 2.712 179.088 176.300 0.125 0.000 1.126 7 R CA 1.208 57.422 56.100 0.190 0.000 0.963 7 R CB -0.221 30.272 30.300 0.323 0.000 0.858 7 R HN 0.320 nan 8.270 nan 0.000 0.435 8 M N 0.743 120.386 119.600 0.072 0.000 2.073 8 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 8 M C 2.106 178.382 176.300 -0.041 0.000 1.070 8 M CA 1.875 57.158 55.300 -0.029 0.000 1.103 8 M CB -0.123 32.381 32.600 -0.159 0.000 1.321 8 M HN 0.124 nan 8.290 nan 0.000 0.405 9 I N -0.422 120.056 120.570 -0.154 0.000 2.226 9 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 9 I C 2.512 178.549 176.117 -0.134 0.000 1.100 9 I CA 1.055 62.241 61.300 -0.191 0.000 1.374 9 I CB -0.632 37.139 38.000 -0.381 0.000 1.057 9 I HN 0.272 nan 8.210 nan 0.000 0.413 10 K N 1.079 121.380 120.400 -0.165 0.000 2.097 10 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 10 K C 2.102 178.685 176.600 -0.029 0.000 1.049 10 K CA 1.464 57.686 56.287 -0.108 0.000 0.933 10 K CB -0.344 32.097 32.500 -0.099 0.000 0.717 10 K HN 0.340 nan 8.250 nan 0.000 0.442 11 L N 0.437 121.667 121.223 0.012 0.000 2.093 11 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 11 L C 2.459 179.345 176.870 0.028 0.000 1.085 11 L CA 1.842 56.708 54.840 0.043 0.000 0.755 11 L CB -0.721 41.399 42.059 0.102 0.000 0.904 11 L HN 0.292 nan 8.230 nan 0.000 0.435 12 T N -5.288 109.275 114.554 0.016 0.000 3.009 12 T HA -0.062 4.288 4.350 -0.000 0.000 0.258 12 T C 1.662 176.368 174.700 0.009 0.000 1.063 12 T CA 1.073 63.182 62.100 0.014 0.000 1.139 12 T CB -0.252 68.623 68.868 0.012 0.000 0.890 12 T HN 0.399 nan 8.240 nan 0.000 0.471 13 T N -2.920 111.633 114.554 -0.000 0.000 2.990 13 T HA 0.505 4.855 4.350 -0.000 0.000 0.249 13 T C 2.016 176.697 174.700 -0.031 0.000 1.039 13 T CA 0.747 62.846 62.100 -0.000 0.000 1.036 13 T CB -0.151 68.741 68.868 0.039 0.000 0.994 13 T HN 0.874 nan 8.240 nan 0.000 0.489 14 G N 1.708 110.486 108.800 -0.036 0.000 2.205 14 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.261 14 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.261 14 G C -0.001 174.856 174.900 -0.071 0.000 0.980 14 G CA 0.317 45.390 45.100 -0.045 0.000 0.632 14 G HN 0.683 nan 8.290 nan 0.000 0.533 15 K N 0.673 121.019 120.400 -0.090 0.000 2.118 15 K HA 0.491 4.811 4.320 -0.000 0.000 0.267 15 K C 0.131 176.654 176.600 -0.130 0.000 0.991 15 K CA -0.455 55.753 56.287 -0.130 0.000 0.916 15 K CB 1.065 33.453 32.500 -0.187 0.000 1.041 15 K HN 0.256 nan 8.250 nan 0.000 0.455 16 E N 2.066 122.199 120.200 -0.112 0.000 2.052 16 E HA 0.146 4.496 4.350 -0.000 0.000 0.283 16 E C 0.265 176.816 176.600 -0.081 0.000 1.071 16 E CA -0.130 56.225 56.400 -0.075 0.000 0.851 16 E CB 1.135 30.853 29.700 0.031 0.000 1.066 16 E HN 0.601 nan 8.360 nan 0.000 0.396 17 A N 4.925 127.621 122.820 -0.206 0.000 1.940 17 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 17 A C 2.179 179.787 177.584 0.041 0.000 1.176 17 A CA 1.882 53.864 52.037 -0.091 0.000 0.631 17 A CB -0.922 17.893 19.000 -0.309 0.000 0.814 17 A HN 0.850 nan 8.150 nan 0.000 0.446 18 A N -1.060 121.859 122.820 0.166 0.000 1.940 18 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 18 A C 1.983 179.635 177.584 0.113 0.000 1.176 18 A CA 1.831 53.937 52.037 0.115 0.000 0.631 18 A CB -0.352 18.736 19.000 0.147 0.000 0.814 18 A HN 0.405 nan 8.150 nan 0.000 0.446 19 L N -0.981 120.329 121.223 0.146 0.000 2.221 19 L HA 0.090 4.430 4.340 -0.000 0.000 0.202 19 L C 2.681 179.551 176.870 -0.001 0.000 1.074 19 L CA 1.872 56.834 54.840 0.203 0.000 0.795 19 L CB -0.979 41.198 42.059 0.198 0.000 0.960 19 L HN 0.278 nan 8.230 nan 0.000 0.458 20 S N -1.197 114.433 115.700 -0.117 0.000 2.368 20 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 20 S C 1.501 175.866 174.600 -0.391 0.000 1.029 20 S CA 1.442 59.445 58.200 -0.329 0.000 0.988 20 S CB -0.221 62.611 63.200 -0.613 0.000 0.838 20 S HN 0.427 nan 8.310 nan 0.000 0.462 21 Y N -0.057 120.179 120.300 -0.107 0.000 2.432 21 Y HA 0.365 4.915 4.550 -0.000 0.000 0.252 21 Y C 2.281 178.098 175.900 -0.138 0.000 1.097 21 Y CA -0.352 57.648 58.100 -0.168 0.000 1.250 21 Y CB -0.603 37.531 38.460 -0.542 0.000 1.245 21 Y HN 0.253 nan 8.280 nan 0.000 0.522 22 G N 0.026 108.758 108.800 -0.112 0.000 2.516 22 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.221 22 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.221 22 G C 0.687 175.086 174.900 -0.835 0.000 1.107 22 G CA 1.322 46.131 45.100 -0.485 0.000 0.747 22 G HN 0.428 nan 8.290 nan 0.000 0.567 23 F N -2.997 117.051 119.950 0.162 0.000 2.960 23 F HA 0.331 4.858 4.527 -0.000 0.000 0.345 23 F C 0.137 176.034 175.800 0.163 0.000 1.147 23 F CA -1.838 56.262 58.000 0.168 0.000 1.099 23 F CB -0.203 38.924 39.000 0.213 0.000 1.219 23 F HN -0.053 nan 8.300 nan 0.000 0.525 24 Y N 2.722 123.093 120.300 0.118 0.000 2.810 24 Y HA 0.329 4.879 4.550 -0.000 0.000 0.332 24 Y C 1.348 177.296 175.900 0.080 0.000 1.243 24 Y CA 1.298 59.435 58.100 0.061 0.000 1.537 24 Y CB -0.109 38.354 38.460 0.005 0.000 1.265 24 Y HN 0.433 nan 8.280 nan 0.000 0.572 25 G N 3.534 112.249 108.800 -0.142 0.000 2.594 25 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.297 25 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.297 25 G C 0.906 175.865 174.900 0.099 0.000 1.273 25 G CA 0.229 45.247 45.100 -0.135 0.000 0.974 25 G HN 0.886 nan 8.290 nan 0.000 0.552 26 c N -0.229 118.400 118.600 0.049 0.000 2.780 26 c HA 0.405 4.975 4.570 -0.000 0.000 0.267 26 c C 1.608 175.515 174.090 -0.306 0.000 1.266 26 c CA 1.024 57.318 56.329 -0.058 0.000 1.709 26 c CB -1.080 41.352 42.510 -0.129 0.000 1.975 26 c HN 0.624 nan 8.230 nan 0.000 0.582 27 H N -2.588 116.554 119.070 0.119 0.000 3.622 27 H HA 0.150 4.706 4.556 -0.000 0.000 0.259 27 H C 0.364 175.767 175.328 0.124 0.000 1.145 27 H CA -0.042 56.071 56.048 0.107 0.000 1.178 27 H CB 0.106 29.914 29.762 0.078 0.000 1.542 27 H HN 0.290 nan 8.280 nan 0.000 0.586 28 c N 2.928 121.688 118.600 0.267 0.000 2.555 28 c HA 0.521 5.091 4.570 -0.000 0.000 0.385 28 c C 1.438 175.611 174.090 0.139 0.000 1.296 28 c CA 0.752 57.214 56.329 0.223 0.000 1.757 28 c CB -0.644 42.032 42.510 0.277 0.000 2.445 28 c HN 0.877 nan 8.230 nan 0.000 0.571 29 G N 2.797 111.650 108.800 0.089 0.000 2.396 29 G HA2 0.003 3.963 3.960 -0.000 0.000 0.254 29 G HA3 0.003 3.963 3.960 -0.000 0.000 0.254 29 G C -0.802 174.138 174.900 0.067 0.000 1.248 29 G CA -0.570 44.542 45.100 0.020 0.000 1.033 29 G HN 0.758 nan 8.290 nan 0.000 0.502 30 V N 2.250 122.204 119.914 0.067 0.000 2.493 30 V HA 0.422 4.542 4.120 -0.000 0.000 0.292 30 V C 1.812 177.958 176.094 0.087 0.000 1.016 30 V CA 1.913 64.265 62.300 0.087 0.000 1.097 30 V CB -0.135 31.745 31.823 0.096 0.000 0.947 30 V HN 2.756 nan 8.190 nan 0.000 0.479 31 G N 3.841 112.695 108.800 0.089 0.000 2.569 31 G HA2 0.322 4.282 3.960 -0.000 0.000 0.259 31 G HA3 0.322 4.282 3.960 -0.000 0.000 0.259 31 G C 0.207 175.158 174.900 0.086 0.000 1.263 31 G CA -0.230 44.920 45.100 0.083 0.000 0.928 31 G HN 2.263 nan 8.290 nan 0.000 0.572 32 G N -1.129 107.693 108.800 0.037 0.000 2.341 32 G HA2 0.753 4.713 3.960 -0.000 0.000 0.300 32 G HA3 0.753 4.713 3.960 -0.000 0.000 0.300 32 G C -0.884 173.930 174.900 -0.143 0.000 1.706 32 G CA 0.507 45.539 45.100 -0.112 0.000 0.916 32 G HN 1.880 nan 8.290 nan 0.000 0.716 33 R N 1.048 121.336 120.500 -0.354 0.000 2.668 33 R HA 0.865 5.205 4.340 -0.000 0.000 0.272 33 R C 0.513 176.762 176.300 -0.085 0.000 1.019 33 R CA -0.168 55.871 56.100 -0.102 0.000 0.894 33 R CB 1.691 31.968 30.300 -0.039 0.000 1.228 33 R HN 2.547 nan 8.270 nan 0.000 0.460 34 G N 1.158 109.994 108.800 0.060 0.000 2.681 34 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 34 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 34 G C -0.911 174.103 174.900 0.191 0.000 1.353 34 G CA -0.288 44.867 45.100 0.091 0.000 0.872 34 G HN 0.715 nan 8.290 nan 0.000 0.557 35 S N 2.247 118.031 115.700 0.140 0.000 2.562 35 S HA 0.601 5.071 4.470 -0.000 0.000 0.275 35 S C -2.227 172.467 174.600 0.157 0.000 1.281 35 S CA -0.546 57.733 58.200 0.131 0.000 1.045 35 S CB 1.593 64.828 63.200 0.058 0.000 0.962 35 S HN 0.637 nan 8.310 nan 0.000 0.503 36 P HA 0.186 nan 4.420 nan 0.000 0.268 36 P C 0.379 177.657 177.300 -0.036 0.000 1.204 36 P CA -0.352 62.811 63.100 0.105 0.000 0.768 36 P CB 0.533 32.233 31.700 -0.001 0.000 0.842 37 K N 2.062 122.360 120.400 -0.170 0.000 2.002 37 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 37 K C 0.886 177.345 176.600 -0.235 0.000 1.048 37 K CA 1.844 57.861 56.287 -0.449 0.000 0.930 37 K CB -0.516 31.271 32.500 -1.188 0.000 0.714 37 K HN 0.688 nan 8.250 nan 0.000 0.438 38 D N -3.182 117.167 120.400 -0.085 0.000 3.225 38 D HA 0.303 4.943 4.640 -0.000 0.000 0.294 38 D C 0.821 177.150 176.300 0.048 0.000 1.306 38 D CA 0.049 54.070 54.000 0.035 0.000 1.019 38 D CB -0.177 40.709 40.800 0.143 0.000 1.344 38 D HN -0.113 nan 8.370 nan 0.000 0.615 39 A N -0.467 122.393 122.820 0.067 0.000 1.930 39 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 39 A C 2.005 179.622 177.584 0.055 0.000 1.176 39 A CA 2.044 54.110 52.037 0.050 0.000 0.632 39 A CB -1.146 17.886 19.000 0.053 0.000 0.819 39 A HN 0.543 nan 8.150 nan 0.000 0.445 40 T N -0.167 114.424 114.554 0.061 0.000 2.821 40 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 40 T C 1.646 176.388 174.700 0.070 0.000 1.046 40 T CA 1.588 63.713 62.100 0.042 0.000 1.139 40 T CB -0.328 68.386 68.868 -0.255 0.000 0.871 40 T HN 0.505 nan 8.240 nan 0.000 0.454 41 D N 0.800 121.252 120.400 0.086 0.000 2.178 41 D HA -0.020 4.620 4.640 -0.000 0.000 0.202 41 D C 2.345 178.689 176.300 0.074 0.000 0.974 41 D CA 0.815 54.908 54.000 0.155 0.000 0.841 41 D CB -0.023 40.880 40.800 0.171 0.000 0.953 41 D HN 0.223 nan 8.370 nan 0.000 0.478 42 R N -0.599 119.913 120.500 0.020 0.000 2.096 42 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 42 R C 2.447 178.710 176.300 -0.061 0.000 1.127 42 R CA 1.126 57.200 56.100 -0.043 0.000 0.968 42 R CB -0.432 29.846 30.300 -0.036 0.000 0.861 42 R HN 0.304 nan 8.270 nan 0.000 0.440 43 c N -0.468 118.103 118.600 -0.049 0.000 2.411 43 c HA -0.135 4.435 4.570 -0.000 0.000 0.279 43 c C 2.818 176.816 174.090 -0.154 0.000 1.288 43 c CA 0.144 56.377 56.329 -0.161 0.000 1.764 43 c CB -0.909 41.407 42.510 -0.322 0.000 1.974 43 c HN 0.618 nan 8.230 nan 0.000 0.498 44 c N -0.086 118.504 118.600 -0.016 0.000 2.466 44 c HA -0.035 4.535 4.570 -0.000 0.000 0.278 44 c C 2.769 176.870 174.090 0.019 0.000 1.288 44 c CA 0.794 57.154 56.329 0.052 0.000 1.722 44 c CB -1.204 41.421 42.510 0.192 0.000 2.017 44 c HN 0.529 nan 8.230 nan 0.000 0.488 45 V N 0.982 120.847 119.914 -0.081 0.000 2.287 45 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 45 V C 2.519 178.555 176.094 -0.097 0.000 1.053 45 V CA 2.695 64.882 62.300 -0.188 0.000 1.027 45 V CB -1.249 30.367 31.823 -0.344 0.000 0.646 45 V HN 0.592 nan 8.190 nan 0.000 0.447 46 T N -1.348 113.152 114.554 -0.090 0.000 2.746 46 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 46 T C 1.880 176.541 174.700 -0.064 0.000 1.039 46 T CA 1.718 63.771 62.100 -0.078 0.000 1.142 46 T CB -0.442 68.373 68.868 -0.089 0.000 0.866 46 T HN 0.601 nan 8.240 nan 0.000 0.444 47 H N 1.090 120.050 119.070 -0.184 0.000 2.389 47 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 47 H C 1.574 176.763 175.328 -0.232 0.000 1.081 47 H CA 1.483 57.381 56.048 -0.249 0.000 1.345 47 H CB -0.003 29.566 29.762 -0.322 0.000 1.393 47 H HN 0.252 nan 8.280 nan 0.000 0.520 48 D N -0.216 120.145 120.400 -0.065 0.000 2.144 48 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 48 D C 2.473 178.752 176.300 -0.035 0.000 0.984 48 D CA 0.874 54.845 54.000 -0.049 0.000 0.834 48 D CB -0.565 40.258 40.800 0.039 0.000 0.955 48 D HN 0.334 nan 8.370 nan 0.000 0.465 49 c N -0.202 118.370 118.600 -0.047 0.000 2.446 49 c HA -0.106 4.464 4.570 -0.000 0.000 0.277 49 c C 2.995 177.062 174.090 -0.038 0.000 1.275 49 c CA -0.021 56.287 56.329 -0.035 0.000 1.727 49 c CB -0.894 41.589 42.510 -0.045 0.000 2.010 49 c HN 0.475 nan 8.230 nan 0.000 0.486 50 c N -0.255 118.300 118.600 -0.074 0.000 2.413 50 c HA -0.139 4.431 4.570 -0.000 0.000 0.276 50 c C 2.599 176.698 174.090 0.015 0.000 1.236 50 c CA 1.061 57.349 56.329 -0.068 0.000 1.735 50 c CB -1.417 41.008 42.510 -0.142 0.000 2.031 50 c HN 0.656 nan 8.230 nan 0.000 0.474 51 Y N 1.208 121.349 120.300 -0.265 0.000 2.200 51 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 51 Y C 2.487 178.324 175.900 -0.105 0.000 1.137 51 Y CA 1.818 59.798 58.100 -0.200 0.000 1.163 51 Y CB -0.852 37.485 38.460 -0.206 0.000 0.988 51 Y HN 0.420 nan 8.280 nan 0.000 0.518 52 K N 0.433 120.882 120.400 0.081 0.000 2.057 52 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 52 K C 2.386 178.988 176.600 0.004 0.000 1.049 52 K CA 1.455 57.765 56.287 0.039 0.000 0.931 52 K CB -0.129 32.391 32.500 0.034 0.000 0.714 52 K HN 0.144 nan 8.250 nan 0.000 0.440 53 R N 0.346 120.841 120.500 -0.010 0.000 2.081 53 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 53 R C 2.375 178.650 176.300 -0.043 0.000 1.131 53 R CA 1.389 57.474 56.100 -0.026 0.000 0.960 53 R CB -0.205 30.075 30.300 -0.033 0.000 0.856 53 R HN 0.204 nan 8.270 nan 0.000 0.436 54 L N 0.589 121.771 121.223 -0.067 0.000 2.093 54 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 54 L C 2.178 178.996 176.870 -0.088 0.000 1.085 54 L CA 1.509 56.288 54.840 -0.101 0.000 0.755 54 L CB -0.169 41.783 42.059 -0.179 0.000 0.904 54 L HN 0.219 nan 8.230 nan 0.000 0.435 55 E N -0.454 119.702 120.200 -0.073 0.000 2.106 55 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 55 E C 2.028 178.613 176.600 -0.025 0.000 0.984 55 E CA 0.861 57.234 56.400 -0.045 0.000 0.806 55 E CB -0.026 29.665 29.700 -0.015 0.000 0.750 55 E HN 0.313 nan 8.360 nan 0.000 0.458 56 K N 0.837 121.225 120.400 -0.020 0.000 2.362 56 K HA -0.097 4.223 4.320 -0.000 0.000 0.200 56 K C 2.082 178.671 176.600 -0.018 0.000 1.046 56 K CA 0.510 56.789 56.287 -0.014 0.000 0.952 56 K CB 0.121 32.615 32.500 -0.010 0.000 0.753 56 K HN -0.085 nan 8.250 nan 0.000 0.466 57 R N -1.057 119.426 120.500 -0.028 0.000 2.246 57 R HA -0.034 4.306 4.340 -0.000 0.000 0.199 57 R C 0.703 176.988 176.300 -0.026 0.000 0.984 57 R CA 1.085 57.168 56.100 -0.028 0.000 1.015 57 R CB 0.439 30.716 30.300 -0.037 0.000 0.930 57 R HN 0.363 nan 8.270 nan 0.000 0.475 58 G N -0.114 108.669 108.800 -0.027 0.000 2.184 58 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.206 58 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.206 58 G C 0.115 174.998 174.900 -0.027 0.000 0.995 58 G CA -0.064 45.023 45.100 -0.022 0.000 0.651 58 G HN 0.314 nan 8.290 nan 0.000 0.511 59 c N 1.341 119.914 118.600 -0.044 0.000 2.604 59 c HA 0.659 5.229 4.570 -0.000 0.000 0.396 59 c C 1.652 175.705 174.090 -0.062 0.000 1.282 59 c CA 0.371 56.667 56.329 -0.055 0.000 2.292 59 c CB 0.522 42.982 42.510 -0.082 0.000 2.633 59 c HN 0.809 nan 8.230 nan 0.000 0.620 60 G N 0.956 109.728 108.800 -0.046 0.000 2.537 60 G HA2 0.512 4.472 3.960 -0.000 0.000 0.273 60 G HA3 0.512 4.472 3.960 -0.000 0.000 0.273 60 G C 0.553 175.382 174.900 -0.118 0.000 1.189 60 G CA 0.523 45.605 45.100 -0.029 0.000 0.881 60 G HN 0.883 nan 8.290 nan 0.000 0.535 61 T N -1.912 112.555 114.554 -0.145 0.000 3.451 61 T HA 0.156 4.506 4.350 -0.000 0.000 0.201 61 T C 1.796 176.371 174.700 -0.208 0.000 0.965 61 T CA -0.003 61.860 62.100 -0.395 0.000 1.088 61 T CB -0.022 68.382 68.868 -0.774 0.000 1.251 61 T HN 0.327 nan 8.240 nan 0.000 0.325 62 K N 0.711 121.050 120.400 -0.102 0.000 2.147 62 K HA 0.122 4.442 4.320 -0.000 0.000 0.205 62 K C 1.052 177.413 176.600 -0.398 0.000 1.049 62 K CA 1.372 57.556 56.287 -0.171 0.000 0.936 62 K CB -0.241 32.093 32.500 -0.276 0.000 0.722 62 K HN 0.350 nan 8.250 nan 0.000 0.446 63 F N 0.105 120.077 119.950 0.037 0.000 2.653 63 F HA 0.185 4.712 4.527 -0.000 0.000 0.304 63 F C 0.220 176.029 175.800 0.015 0.000 1.092 63 F CA -0.684 57.333 58.000 0.029 0.000 1.279 63 F CB 0.425 39.439 39.000 0.023 0.000 1.044 63 F HN -0.120 nan 8.300 nan 0.000 0.564 64 L N 1.687 122.982 121.223 0.119 0.000 2.259 64 L HA 0.419 4.759 4.340 -0.000 0.000 0.288 64 L C 0.546 177.464 176.870 0.079 0.000 1.051 64 L CA -0.599 54.298 54.840 0.094 0.000 0.824 64 L CB 0.178 42.275 42.059 0.063 0.000 1.206 64 L HN 0.085 nan 8.230 nan 0.000 0.429 65 S N 4.374 120.105 115.700 0.052 0.000 2.585 65 S HA 0.549 5.019 4.470 -0.000 0.000 0.273 65 S C -0.415 174.230 174.600 0.075 0.000 1.339 65 S CA -0.179 58.007 58.200 -0.025 0.000 1.028 65 S CB 0.759 63.953 63.200 -0.010 0.000 0.906 65 S HN 0.654 nan 8.310 nan 0.000 0.528 66 Y N -1.119 119.245 120.300 0.107 0.000 2.677 66 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 66 Y C -0.999 175.003 175.900 0.171 0.000 1.154 66 Y CA -1.591 56.575 58.100 0.111 0.000 1.070 66 Y CB 0.805 39.320 38.460 0.091 0.000 1.294 66 Y HN 0.641 nan 8.280 nan 0.000 0.475 67 K N 1.273 121.955 120.400 0.469 0.000 2.259 67 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 67 K C -1.736 175.133 176.600 0.448 0.000 0.936 67 K CA -0.666 55.817 56.287 0.326 0.000 0.810 67 K CB 2.031 34.612 32.500 0.136 0.000 1.143 67 K HN 0.662 nan 8.250 nan 0.000 0.427 68 F N -2.010 118.060 119.950 0.200 0.000 2.686 68 F HA 0.661 5.188 4.527 -0.000 0.000 0.311 68 F C -1.109 174.753 175.800 0.102 0.000 1.128 68 F CA -0.858 57.235 58.000 0.154 0.000 0.946 68 F CB 1.534 40.667 39.000 0.221 0.000 1.336 68 F HN 0.263 nan 8.300 nan 0.000 0.457 69 S N 1.393 117.128 115.700 0.058 0.000 2.570 69 S HA 0.572 5.042 4.470 -0.000 0.000 0.286 69 S C -1.534 173.136 174.600 0.117 0.000 1.099 69 S CA -0.948 57.226 58.200 -0.044 0.000 0.913 69 S CB 1.809 64.999 63.200 -0.016 0.000 1.085 69 S HN 0.929 nan 8.310 nan 0.000 0.480 70 N N -0.055 118.689 118.700 0.074 0.000 2.269 70 N HA 0.390 5.130 4.740 -0.000 0.000 0.304 70 N C -1.639 173.908 175.510 0.061 0.000 1.072 70 N CA -0.641 52.478 53.050 0.116 0.000 0.802 70 N CB 1.819 40.399 38.487 0.155 0.000 1.348 70 N HN 0.297 nan 8.380 nan 0.000 0.484 71 S N 0.845 116.580 115.700 0.058 0.000 2.406 71 S HA 0.561 5.031 4.470 -0.000 0.000 0.224 71 S C 0.964 175.586 174.600 0.037 0.000 1.426 71 S CA 0.047 58.270 58.200 0.038 0.000 1.179 71 S CB 0.245 63.464 63.200 0.032 0.000 1.042 71 S HN 1.070 nan 8.310 nan 0.000 0.479 72 G N 3.328 112.149 108.800 0.035 0.000 2.846 72 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.317 72 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.317 72 G C 1.237 176.162 174.900 0.040 0.000 1.210 72 G CA 0.797 45.916 45.100 0.032 0.000 0.972 72 G HN 0.975 nan 8.290 nan 0.000 0.567 73 S N 0.054 115.775 115.700 0.036 0.000 2.497 73 S HA 0.570 5.040 4.470 -0.000 0.000 0.218 73 S C 1.263 175.891 174.600 0.045 0.000 1.023 73 S CA 1.373 59.595 58.200 0.038 0.000 0.913 73 S CB 0.160 63.374 63.200 0.025 0.000 0.800 73 S HN 0.926 nan 8.310 nan 0.000 0.505 74 R N 2.086 122.613 120.500 0.045 0.000 2.401 74 R HA 0.319 4.659 4.340 -0.000 0.000 0.299 74 R C -0.858 175.489 176.300 0.079 0.000 1.064 74 R CA -0.059 56.070 56.100 0.048 0.000 1.000 74 R CB -0.067 30.256 30.300 0.038 0.000 0.973 74 R HN 0.211 nan 8.270 nan 0.000 0.438 75 I N 4.357 124.977 120.570 0.084 0.000 2.354 75 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 75 I C -0.309 175.880 176.117 0.121 0.000 0.989 75 I CA -0.324 61.061 61.300 0.141 0.000 1.188 75 I CB 1.764 39.824 38.000 0.100 0.000 1.342 75 I HN 0.630 nan 8.210 nan 0.000 0.457 76 T N 5.397 120.050 114.554 0.165 0.000 2.833 76 T HA 0.273 4.623 4.350 -0.000 0.000 0.297 76 T C -0.149 174.650 174.700 0.165 0.000 1.015 76 T CA -0.230 61.941 62.100 0.118 0.000 0.963 76 T CB 0.655 69.570 68.868 0.079 0.000 0.955 76 T HN 0.549 nan 8.240 nan 0.000 0.449 77 c N 3.734 122.402 118.600 0.113 0.000 2.632 77 c HA 0.647 5.217 4.570 -0.000 0.000 0.415 77 c C 1.526 175.669 174.090 0.089 0.000 1.332 77 c CA -0.730 55.667 56.329 0.114 0.000 1.874 77 c CB -0.911 41.594 42.510 -0.008 0.000 2.596 77 c HN 1.015 nan 8.230 nan 0.000 0.590 78 A N 3.976 126.867 122.820 0.118 0.000 2.386 78 A HA 0.310 4.630 4.320 -0.000 0.000 0.246 78 A C 0.158 177.771 177.584 0.048 0.000 1.089 78 A CA -0.132 51.951 52.037 0.077 0.000 0.790 78 A CB 0.231 19.283 19.000 0.087 0.000 1.042 78 A HN 0.886 nan 8.150 nan 0.000 0.497 79 K N 1.294 121.714 120.400 0.033 0.000 2.312 79 K HA 0.317 4.637 4.320 -0.000 0.000 0.287 79 K C 0.147 176.762 176.600 0.025 0.000 1.062 79 K CA 0.006 56.305 56.287 0.020 0.000 0.934 79 K CB 0.488 32.996 32.500 0.014 0.000 1.027 79 K HN 0.832 nan 8.250 nan 0.000 0.478 80 Q N 0.878 120.690 119.800 0.020 0.000 2.854 80 Q HA 0.191 4.531 4.340 -0.000 0.000 0.331 80 Q C -1.301 174.706 176.000 0.012 0.000 0.859 80 Q CA -1.136 54.682 55.803 0.025 0.000 0.787 80 Q CB 0.469 29.237 28.738 0.051 0.000 1.410 80 Q HN 0.602 nan 8.270 nan 0.000 0.510 81 D N 0.237 120.646 120.400 0.015 0.000 2.364 81 D HA 0.012 4.652 4.640 -0.000 0.000 0.236 81 D C 0.691 176.985 176.300 -0.009 0.000 1.221 81 D CA 0.228 54.230 54.000 0.004 0.000 0.891 81 D CB 0.680 41.485 40.800 0.007 0.000 1.190 81 D HN 0.503 nan 8.370 nan 0.000 0.449 82 S N 0.271 115.961 115.700 -0.016 0.000 2.380 82 S HA -0.279 4.191 4.470 -0.000 0.000 0.229 82 S C 1.868 176.443 174.600 -0.042 0.000 1.050 82 S CA 1.467 59.650 58.200 -0.029 0.000 1.100 82 S CB -0.552 62.632 63.200 -0.027 0.000 0.984 82 S HN 0.708 nan 8.310 nan 0.000 0.434 83 c N 1.233 119.811 118.600 -0.037 0.000 2.413 83 c HA -0.011 4.559 4.570 -0.000 0.000 0.277 83 c C 2.768 176.825 174.090 -0.056 0.000 1.228 83 c CA 0.782 57.081 56.329 -0.051 0.000 1.731 83 c CB -1.452 41.035 42.510 -0.038 0.000 2.042 83 c HN 0.602 nan 8.230 nan 0.000 0.468 84 R N 0.692 121.181 120.500 -0.018 0.000 2.120 84 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 84 R C 2.351 178.605 176.300 -0.076 0.000 1.123 84 R CA 1.557 57.664 56.100 0.011 0.000 0.975 84 R CB -0.387 29.964 30.300 0.086 0.000 0.866 84 R HN 0.502 nan 8.270 nan 0.000 0.446 85 S N 0.605 116.261 115.700 -0.073 0.000 2.345 85 S HA -0.137 4.333 4.470 -0.000 0.000 0.220 85 S C 1.877 176.384 174.600 -0.155 0.000 1.031 85 S CA 0.856 58.994 58.200 -0.103 0.000 0.996 85 S CB -0.131 63.033 63.200 -0.061 0.000 0.882 85 S HN 0.241 nan 8.310 nan 0.000 0.445 86 Q N 0.700 120.421 119.800 -0.131 0.000 2.084 86 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 86 Q C 2.265 178.148 176.000 -0.195 0.000 0.978 86 Q CA 1.013 56.731 55.803 -0.142 0.000 0.844 86 Q CB -0.679 27.992 28.738 -0.112 0.000 0.898 86 Q HN 0.432 nan 8.270 nan 0.000 0.426 87 L N 0.270 121.361 121.223 -0.221 0.000 2.042 87 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 87 L C 2.579 179.206 176.870 -0.404 0.000 1.076 87 L CA 1.963 56.645 54.840 -0.262 0.000 0.749 87 L CB -1.149 40.792 42.059 -0.196 0.000 0.893 87 L HN 0.346 nan 8.230 nan 0.000 0.432 88 c N -0.022 118.169 118.600 -0.681 0.000 2.413 88 c HA -0.156 4.414 4.570 -0.000 0.000 0.276 88 c C 2.745 176.553 174.090 -0.469 0.000 1.236 88 c CA 1.186 56.910 56.329 -1.008 0.000 1.735 88 c CB -0.937 41.044 42.510 -0.882 0.000 2.031 88 c HN 0.630 nan 8.230 nan 0.000 0.474 89 E N -0.204 119.817 120.200 -0.300 0.000 2.153 89 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 89 E C 2.274 178.774 176.600 -0.167 0.000 0.988 89 E CA 1.450 57.737 56.400 -0.188 0.000 0.811 89 E CB -0.704 28.913 29.700 -0.138 0.000 0.746 89 E HN 0.764 nan 8.360 nan 0.000 0.466 90 c N 1.394 119.887 118.600 -0.178 0.000 2.436 90 c HA -0.136 4.434 4.570 -0.000 0.000 0.277 90 c C 2.308 176.325 174.090 -0.121 0.000 1.241 90 c CA 0.816 57.056 56.329 -0.150 0.000 1.721 90 c CB -0.809 41.607 42.510 -0.157 0.000 2.043 90 c HN 0.402 nan 8.230 nan 0.000 0.472 91 D N 0.474 120.758 120.400 -0.194 0.000 2.123 91 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 91 D C 2.138 178.389 176.300 -0.081 0.000 0.992 91 D CA 1.186 55.008 54.000 -0.296 0.000 0.833 91 D CB -0.486 40.131 40.800 -0.305 0.000 0.954 91 D HN 0.555 nan 8.370 nan 0.000 0.455 92 K N 0.544 120.873 120.400 -0.119 0.000 2.097 92 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 92 K C 1.974 178.522 176.600 -0.086 0.000 1.050 92 K CA 1.167 57.402 56.287 -0.087 0.000 0.938 92 K CB -0.024 32.416 32.500 -0.099 0.000 0.718 92 K HN 0.039 nan 8.250 nan 0.000 0.442 93 A N 1.073 123.830 122.820 -0.104 0.000 1.902 93 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 93 A C 2.315 179.789 177.584 -0.183 0.000 1.181 93 A CA 1.835 53.802 52.037 -0.117 0.000 0.623 93 A CB -0.736 18.200 19.000 -0.106 0.000 0.818 93 A HN 0.492 nan 8.150 nan 0.000 0.443 94 A N -0.238 122.452 122.820 -0.216 0.000 1.872 94 A HA 0.252 4.572 4.320 -0.000 0.000 0.214 94 A C 2.522 179.747 177.584 -0.599 0.000 1.187 94 A CA 1.872 53.607 52.037 -0.503 0.000 0.614 94 A CB -1.066 17.635 19.000 -0.498 0.000 0.826 94 A HN 1.020 nan 8.150 nan 0.000 0.442 95 A N -0.888 121.819 122.820 -0.189 0.000 1.883 95 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 95 A C 2.333 179.859 177.584 -0.096 0.000 1.186 95 A CA 2.477 54.461 52.037 -0.087 0.000 0.624 95 A CB -1.384 17.623 19.000 0.011 0.000 0.822 95 A HN 0.418 nan 8.150 nan 0.000 0.444 96 T N -1.126 113.368 114.554 -0.100 0.000 2.674 96 T HA -0.210 4.140 4.350 -0.000 0.000 0.265 96 T C 1.979 176.630 174.700 -0.083 0.000 1.039 96 T CA 1.539 63.598 62.100 -0.069 0.000 1.150 96 T CB -0.823 68.007 68.868 -0.063 0.000 0.864 96 T HN 0.627 nan 8.240 nan 0.000 0.427 97 c N 0.891 119.394 118.600 -0.162 0.000 2.403 97 c HA -0.105 4.465 4.570 -0.000 0.000 0.279 97 c C 2.354 176.403 174.090 -0.068 0.000 1.269 97 c CA 0.424 56.660 56.329 -0.156 0.000 1.774 97 c CB -1.844 40.511 42.510 -0.260 0.000 1.993 97 c HN 0.463 nan 8.230 nan 0.000 0.496 98 F N 1.613 121.461 119.950 -0.170 0.000 2.146 98 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 98 F C 2.582 178.329 175.800 -0.088 0.000 1.096 98 F CA 1.198 59.063 58.000 -0.226 0.000 1.275 98 F CB -1.484 37.210 39.000 -0.511 0.000 1.008 98 F HN 0.281 nan 8.300 nan 0.000 0.480 99 A N 0.252 123.143 122.820 0.119 0.000 1.877 99 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 99 A C 2.340 179.961 177.584 0.060 0.000 1.186 99 A CA 1.606 53.686 52.037 0.072 0.000 0.620 99 A CB -0.715 18.305 19.000 0.035 0.000 0.822 99 A HN 0.318 nan 8.150 nan 0.000 0.443 100 R N -0.137 120.389 120.500 0.042 0.000 2.127 100 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 100 R C 0.332 176.663 176.300 0.052 0.000 1.134 100 R CA 1.314 57.434 56.100 0.033 0.000 0.975 100 R CB -0.184 30.123 30.300 0.011 0.000 0.865 100 R HN 0.453 nan 8.270 nan 0.000 0.447 101 N N 0.579 119.329 118.700 0.082 0.000 2.321 101 N HA 0.012 4.752 4.740 -0.000 0.000 0.242 101 N C 0.509 176.105 175.510 0.142 0.000 1.141 101 N CA 0.081 53.192 53.050 0.100 0.000 0.864 101 N CB 0.872 39.420 38.487 0.102 0.000 1.100 101 N HN 0.188 nan 8.380 nan 0.000 0.510 102 K N 0.789 121.265 120.400 0.127 0.000 2.211 102 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 102 K C 1.539 178.218 176.600 0.132 0.000 1.050 102 K CA 1.338 57.704 56.287 0.132 0.000 0.945 102 K CB 0.217 32.755 32.500 0.063 0.000 0.732 102 K HN 0.162 nan 8.250 nan 0.000 0.451 103 T N -2.715 111.900 114.554 0.101 0.000 3.055 103 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 103 T C 1.506 176.273 174.700 0.111 0.000 1.111 103 T CA 1.107 63.260 62.100 0.088 0.000 1.118 103 T CB -0.004 68.898 68.868 0.057 0.000 0.909 103 T HN 0.041 nan 8.240 nan 0.000 0.501 104 T N 0.458 115.091 114.554 0.130 0.000 3.100 104 T HA 0.161 4.511 4.350 -0.000 0.000 0.253 104 T C 0.195 175.001 174.700 0.177 0.000 1.118 104 T CA -0.434 61.742 62.100 0.127 0.000 1.058 104 T CB -0.525 68.408 68.868 0.109 0.000 0.953 104 T HN 0.506 nan 8.240 nan 0.000 0.515 105 Y N 3.795 124.149 120.300 0.090 0.000 2.721 105 Y HA 0.194 4.744 4.550 -0.000 0.000 0.329 105 Y C 0.243 176.215 175.900 0.121 0.000 1.211 105 Y CA -0.647 57.529 58.100 0.126 0.000 1.512 105 Y CB 0.059 38.543 38.460 0.039 0.000 1.249 105 Y HN -0.019 nan 8.280 nan 0.000 0.549 106 N N 5.124 123.739 118.700 -0.140 0.000 2.399 106 N HA 0.206 4.946 4.740 -0.000 0.000 0.280 106 N C 0.119 175.446 175.510 -0.304 0.000 1.008 106 N CA -0.586 52.365 53.050 -0.164 0.000 0.894 106 N CB 1.312 39.647 38.487 -0.253 0.000 1.273 106 N HN 0.682 nan 8.380 nan 0.000 0.486 107 K N 1.913 122.256 120.400 -0.095 0.000 2.209 107 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 107 K C 1.271 177.773 176.600 -0.164 0.000 1.048 107 K CA 0.949 57.203 56.287 -0.057 0.000 0.940 107 K CB 0.208 32.724 32.500 0.027 0.000 0.729 107 K HN 0.508 nan 8.250 nan 0.000 0.451 108 K N -0.014 120.227 120.400 -0.265 0.000 2.280 108 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 108 K C 0.993 177.446 176.600 -0.246 0.000 1.047 108 K CA 1.248 57.362 56.287 -0.289 0.000 0.942 108 K CB 0.108 32.330 32.500 -0.465 0.000 0.739 108 K HN 0.122 nan 8.250 nan 0.000 0.457 109 Y N 0.545 120.617 120.300 -0.380 0.000 2.462 109 Y HA 0.097 4.647 4.550 -0.000 0.000 0.261 109 Y C 2.066 177.474 175.900 -0.821 0.000 1.146 109 Y CA -0.259 57.459 58.100 -0.637 0.000 1.283 109 Y CB -0.375 37.537 38.460 -0.913 0.000 1.090 109 Y HN 0.168 nan 8.280 nan 0.000 0.526 110 Q N 0.214 119.698 119.800 -0.526 0.000 1.967 110 Q HA -0.230 4.110 4.340 -0.000 0.000 0.210 110 Q C -0.209 175.617 176.000 -0.291 0.000 1.005 110 Q CA 2.027 57.553 55.803 -0.462 0.000 0.862 110 Q CB -0.242 28.260 28.738 -0.393 0.000 0.939 110 Q HN 0.451 nan 8.270 nan 0.000 0.417 111 Y N -0.175 120.165 120.300 0.067 0.000 2.921 111 Y HA 0.233 4.783 4.550 0.000 0.000 0.346 111 Y C -1.248 174.721 175.900 0.117 0.000 1.182 111 Y CA -0.732 57.425 58.100 0.094 0.000 1.319 111 Y CB 0.051 38.499 38.460 -0.021 0.000 1.403 111 Y HN 0.158 nan 8.280 nan 0.000 0.554 112 Y N 1.710 122.080 120.300 0.117 0.000 2.367 112 Y HA 0.404 4.954 4.550 0.000 0.000 0.342 112 Y C 0.320 176.287 175.900 0.111 0.000 0.979 112 Y CA -1.244 56.926 58.100 0.115 0.000 1.161 112 Y CB 0.708 39.199 38.460 0.052 0.000 1.155 112 Y HN 0.362 nan 8.280 nan 0.000 0.503 113 S N 4.028 119.611 115.700 -0.194 0.000 2.549 113 S HA 0.003 4.473 4.470 -0.000 0.000 0.283 113 S C 0.639 175.052 174.600 -0.311 0.000 1.320 113 S CA -0.584 57.475 58.200 -0.234 0.000 1.058 113 S CB 0.647 63.639 63.200 -0.348 0.000 0.882 113 S HN 0.804 nan 8.310 nan 0.000 0.498 114 N N 2.156 120.785 118.700 -0.118 0.000 2.609 114 N HA 0.001 4.741 4.740 -0.000 0.000 0.190 114 N C 1.885 177.319 175.510 -0.127 0.000 1.157 114 N CA 0.957 53.970 53.050 -0.062 0.000 0.918 114 N CB -0.387 38.087 38.487 -0.022 0.000 0.978 114 N HN 0.808 nan 8.380 nan 0.000 0.448 115 K N 0.033 120.271 120.400 -0.269 0.000 2.148 115 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 115 K C 1.414 177.873 176.600 -0.235 0.000 1.050 115 K CA 1.375 57.495 56.287 -0.279 0.000 0.942 115 K CB -1.139 31.117 32.500 -0.407 0.000 0.724 115 K HN 0.575 nan 8.250 nan 0.000 0.446 116 H N -1.129 117.831 119.070 -0.183 0.000 2.547 116 H HA 0.199 4.755 4.556 -0.000 0.000 0.266 116 H C 0.015 175.380 175.328 0.062 0.000 0.988 116 H CA -0.606 55.358 56.048 -0.140 0.000 1.147 116 H CB -0.217 29.295 29.762 -0.417 0.000 1.365 116 H HN 0.377 nan 8.280 nan 0.000 0.589 117 c N 1.805 120.498 118.600 0.155 0.000 2.435 117 c HA 0.731 5.301 4.570 -0.000 0.000 0.375 117 c C 1.090 175.237 174.090 0.095 0.000 1.281 117 c CA -0.442 55.985 56.329 0.164 0.000 1.963 117 c CB -0.170 42.395 42.510 0.092 0.000 2.490 117 c HN 0.743 nan 8.230 nan 0.000 0.557 118 R N 1.477 122.034 120.500 0.094 0.000 3.003 118 R HA 0.956 5.296 4.340 -0.000 0.000 0.251 118 R C 0.375 176.713 176.300 0.063 0.000 1.265 118 R CA 0.457 56.598 56.100 0.069 0.000 1.026 118 R CB -0.140 30.202 30.300 0.070 0.000 1.307 118 R HN 2.509 nan 8.270 nan 0.000 0.475 119 G N -0.438 108.393 108.800 0.052 0.000 2.796 119 G HA2 0.144 4.104 3.960 -0.000 0.000 0.571 119 G HA3 0.144 4.104 3.960 -0.000 0.000 0.571 119 G C 0.005 174.935 174.900 0.051 0.000 1.370 119 G CA 0.051 45.180 45.100 0.048 0.000 0.856 119 G HN 2.048 nan 8.290 nan 0.000 0.538 120 S N -0.546 115.182 115.700 0.047 0.000 2.523 120 S HA 0.581 5.051 4.470 -0.000 0.000 0.275 120 S C 0.348 174.986 174.600 0.063 0.000 1.281 120 S CA 0.184 58.411 58.200 0.046 0.000 1.050 120 S CB 1.573 64.792 63.200 0.031 0.000 0.937 120 S HN 1.046 nan 8.310 nan 0.000 0.492 121 T N 6.095 120.693 114.554 0.074 0.000 2.779 121 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 121 T C -1.863 172.867 174.700 0.051 0.000 0.938 121 T CA -0.845 61.318 62.100 0.106 0.000 1.119 121 T CB 0.024 68.965 68.868 0.122 0.000 0.891 121 T HN 0.564 nan 8.240 nan 0.000 0.526 122 P HA 0.106 nan 4.420 nan 0.000 0.267 122 P C -0.137 177.152 177.300 -0.019 0.000 1.200 122 P CA -0.217 62.868 63.100 -0.026 0.000 0.772 122 P CB 0.861 32.511 31.700 -0.084 0.000 0.855 123 R N 1.081 121.571 120.500 -0.017 0.000 2.500 123 R HA 0.388 4.728 4.340 -0.000 0.000 0.277 123 R C 0.254 176.540 176.300 -0.024 0.000 1.026 123 R CA -0.621 55.472 56.100 -0.012 0.000 1.058 123 R CB 0.692 30.988 30.300 -0.006 0.000 1.078 123 R HN 0.533 nan 8.270 nan 0.000 0.509 124 c N 0.000 118.588 118.600 -0.020 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 124 c CA 0.000 56.313 56.329 -0.026 0.000 1.963 124 c CB 0.000 42.497 42.510 -0.021 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568