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 2wyf_1_B DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAXXNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.686 177.584 0.169 0.000 1.274 1 A CA 0.000 52.094 52.037 0.095 0.000 0.836 1 A CB 0.000 19.051 19.000 0.085 0.000 0.831 2 W N 1.390 122.700 121.300 0.015 0.000 2.656 2 W HA 0.704 5.365 4.660 0.000 0.000 0.327 2 W C -0.507 176.022 176.519 0.017 0.000 1.041 2 W CA -0.372 56.983 57.345 0.017 0.000 1.229 2 W CB 1.098 30.570 29.460 0.020 0.000 1.397 2 W HN 0.059 nan 8.180 nan 0.000 0.479 3 K N 4.951 124.921 120.400 -0.717 0.000 2.535 3 K HA 0.697 5.017 4.320 0.000 0.000 0.250 3 K C -0.414 175.461 176.600 -1.208 0.000 0.948 3 K CA -0.390 55.477 56.287 -0.699 0.000 0.796 3 K CB 1.469 33.767 32.500 -0.337 0.000 1.216 3 K HN 0.782 nan 8.250 nan 0.000 0.432 4 G N 2.634 110.770 108.800 -1.106 0.000 2.474 4 G HA2 0.289 4.249 3.960 0.000 0.000 0.234 4 G HA3 0.289 4.249 3.960 0.000 0.000 0.234 4 G C -1.729 173.051 174.900 -0.201 0.000 1.204 4 G CA -0.582 44.108 45.100 -0.683 0.000 0.939 4 G HN 0.453 nan 8.290 nan 0.000 0.491 5 E N -1.139 119.078 120.200 0.029 0.000 2.317 5 E HA 0.622 4.972 4.350 0.000 0.000 0.270 5 E C -0.987 175.754 176.600 0.235 0.000 0.885 5 E CA -0.682 55.803 56.400 0.140 0.000 0.760 5 E CB 2.871 32.606 29.700 0.058 0.000 1.227 5 E HN 0.384 nan 8.360 nan 0.000 0.434 6 V N 2.974 123.012 119.914 0.207 0.000 2.326 6 V HA 0.300 4.420 4.120 0.000 0.000 0.281 6 V C -0.341 175.769 176.094 0.026 0.000 1.015 6 V CA -0.770 61.629 62.300 0.165 0.000 0.823 6 V CB 0.336 32.298 31.823 0.232 0.000 1.009 6 V HN 0.526 nan 8.190 nan 0.000 0.436 7 L N 3.534 124.753 121.223 -0.006 0.000 2.380 7 L HA 0.341 4.682 4.340 0.000 0.000 0.273 7 L C 1.773 178.539 176.870 -0.173 0.000 1.138 7 L CA -0.076 54.704 54.840 -0.100 0.000 0.832 7 L CB 0.845 42.875 42.059 -0.048 0.000 1.124 7 L HN 0.729 nan 8.230 nan 0.000 0.454 8 A N 3.310 125.881 122.820 -0.415 0.000 1.933 8 A HA -0.187 4.133 4.320 0.000 0.000 0.218 8 A C 1.726 179.221 177.584 -0.150 0.000 1.175 8 A CA 1.794 53.359 52.037 -0.787 0.000 0.628 8 A CB -0.566 17.785 19.000 -1.081 0.000 0.814 8 A HN 0.943 nan 8.150 nan 0.000 0.444 9 N N -0.175 118.505 118.700 -0.033 0.000 2.461 9 N HA -0.043 4.697 4.740 0.000 0.000 0.188 9 N C -0.079 175.511 175.510 0.134 0.000 1.134 9 N CA 0.297 53.423 53.050 0.128 0.000 0.878 9 N CB -0.679 37.837 38.487 0.049 0.000 0.972 9 N HN 0.270 nan 8.380 nan 0.000 0.456 10 N N 1.799 120.548 118.700 0.083 0.000 2.719 10 N HA -0.008 4.732 4.740 0.000 0.000 0.243 10 N C 0.784 176.194 175.510 -0.167 0.000 1.104 10 N CA -0.146 52.894 53.050 -0.018 0.000 0.981 10 N CB 0.420 38.906 38.487 -0.002 0.000 1.290 10 N HN 0.140 nan 8.380 nan 0.000 0.513 11 E N 2.765 122.699 120.200 -0.443 0.000 2.130 11 E HA -0.196 4.154 4.350 0.000 0.000 0.196 11 E C 0.823 177.144 176.600 -0.465 0.000 0.998 11 E CA 1.115 56.936 56.400 -0.965 0.000 0.806 11 E CB 0.146 29.425 29.700 -0.703 0.000 0.738 11 E HN 0.637 nan 8.360 nan 0.000 0.459 12 A N 0.318 122.994 122.820 -0.241 0.000 2.169 12 A HA 0.304 4.624 4.320 0.000 0.000 0.212 12 A C 1.101 178.624 177.584 -0.100 0.000 1.153 12 A CA 1.275 53.226 52.037 -0.143 0.000 0.756 12 A CB -0.357 18.587 19.000 -0.094 0.000 0.813 12 A HN 0.452 nan 8.150 nan 0.000 0.471 13 G N -1.384 107.364 108.800 -0.087 0.000 2.757 13 G HA2 0.031 3.991 3.960 0.000 0.000 0.638 13 G HA3 0.031 3.991 3.960 0.000 0.000 0.638 13 G C -0.595 174.286 174.900 -0.033 0.000 1.344 13 G CA -0.108 44.966 45.100 -0.043 0.000 0.855 13 G HN 0.738 nan 8.290 nan 0.000 0.537 14 Q N -0.462 119.315 119.800 -0.038 0.000 2.372 14 Q HA 0.587 4.927 4.340 0.000 0.000 0.259 14 Q C 0.048 175.952 176.000 -0.161 0.000 0.993 14 Q CA -0.580 55.193 55.803 -0.050 0.000 0.854 14 Q CB 1.454 30.194 28.738 0.003 0.000 1.231 14 Q HN 1.004 nan 8.270 nan 0.000 0.462 15 V N 4.244 124.085 119.914 -0.122 0.000 2.427 15 V HA 0.338 4.458 4.120 0.000 0.000 0.268 15 V C 0.781 176.718 176.094 -0.261 0.000 1.046 15 V CA -0.173 62.029 62.300 -0.164 0.000 0.970 15 V CB 0.311 32.084 31.823 -0.083 0.000 1.001 15 V HN 0.928 nan 8.190 nan 0.000 0.476 16 T N 1.217 115.489 114.554 -0.469 0.000 2.862 16 T HA 0.263 4.614 4.350 0.000 0.000 0.276 16 T C 1.180 175.687 174.700 -0.321 0.000 0.974 16 T CA 0.051 61.658 62.100 -0.821 0.000 0.966 16 T CB 1.470 69.506 68.868 -1.386 0.000 1.072 16 T HN 0.741 nan 8.240 nan 0.000 0.538 17 S N -0.294 115.319 115.700 -0.145 0.000 2.603 17 S HA 0.176 4.646 4.470 0.000 0.000 0.220 17 S C 0.747 175.367 174.600 0.033 0.000 0.967 17 S CA -0.507 57.731 58.200 0.063 0.000 0.920 17 S CB -0.461 62.874 63.200 0.226 0.000 0.773 17 S HN 0.624 nan 8.310 nan 0.000 0.529 18 I N 3.711 124.267 120.570 -0.023 0.000 2.363 18 I HA 0.265 4.435 4.170 0.000 0.000 0.292 18 I C -0.287 175.839 176.117 0.016 0.000 1.075 18 I CA -0.769 60.543 61.300 0.019 0.000 1.333 18 I CB 0.129 38.147 38.000 0.031 0.000 1.415 18 I HN 0.195 nan 8.210 nan 0.000 0.502 19 I N 7.620 128.207 120.570 0.029 0.000 2.312 19 I HA 0.113 4.283 4.170 0.000 0.000 0.291 19 I C 0.021 176.175 176.117 0.061 0.000 1.031 19 I CA -0.845 60.479 61.300 0.041 0.000 1.293 19 I CB 0.047 38.059 38.000 0.019 0.000 1.403 19 I HN 0.400 nan 8.210 nan 0.000 0.484 20 Y N 7.824 128.132 120.300 0.014 0.000 2.436 20 Y HA 0.201 4.752 4.550 0.001 0.000 0.336 20 Y C 0.190 176.104 175.900 0.024 0.000 1.049 20 Y CA 0.326 58.447 58.100 0.036 0.000 1.294 20 Y CB 0.337 38.840 38.460 0.073 0.000 1.179 20 Y HN 0.526 nan 8.280 nan 0.000 0.520 21 N N 7.483 125.903 118.700 -0.467 0.000 2.319 21 N HA 0.338 5.078 4.740 0.000 0.000 0.305 21 N C -2.925 172.390 175.510 -0.326 0.000 1.103 21 N CA -1.916 50.983 53.050 -0.251 0.000 0.815 21 N CB 1.629 40.011 38.487 -0.175 0.000 1.288 21 N HN 0.385 nan 8.380 nan 0.000 0.493 22 P HA 0.027 nan 4.420 nan 0.000 0.263 22 P C 0.900 178.135 177.300 -0.108 0.000 1.175 22 P CA 0.995 64.076 63.100 -0.032 0.000 0.761 22 P CB 0.287 31.986 31.700 -0.002 0.000 0.794 23 G N 2.066 110.823 108.800 -0.073 0.000 2.225 23 G HA2 -0.232 3.729 3.960 0.000 0.000 0.254 23 G HA3 -0.232 3.729 3.960 0.000 0.000 0.254 23 G C 0.088 174.906 174.900 -0.137 0.000 0.988 23 G CA -0.162 44.887 45.100 -0.084 0.000 0.625 23 G HN 0.513 nan 8.290 nan 0.000 0.527 24 D N 0.577 120.782 120.400 -0.325 0.000 2.533 24 D HA 0.381 5.021 4.640 0.000 0.000 0.236 24 D C 0.597 176.839 176.300 -0.096 0.000 1.137 24 D CA 0.422 54.206 54.000 -0.360 0.000 0.867 24 D CB 1.377 41.708 40.800 -0.782 0.000 1.170 24 D HN 0.251 nan 8.370 nan 0.000 0.474 25 V N 4.482 124.381 119.914 -0.024 0.000 2.398 25 V HA 0.453 4.573 4.120 0.000 0.000 0.286 25 V C 0.493 176.646 176.094 0.099 0.000 1.026 25 V CA -0.690 61.644 62.300 0.057 0.000 0.868 25 V CB 0.901 32.721 31.823 -0.005 0.000 0.982 25 V HN 0.378 nan 8.190 nan 0.000 0.443 26 I N 1.552 122.251 120.570 0.216 0.000 2.892 26 I HA 0.876 5.046 4.170 0.000 0.000 0.306 26 I C -0.478 175.722 176.117 0.138 0.000 1.078 26 I CA -0.391 61.028 61.300 0.198 0.000 1.032 26 I CB 2.876 41.066 38.000 0.316 0.000 1.229 26 I HN 0.420 nan 8.210 nan 0.000 0.435 27 T N 5.172 119.769 114.554 0.071 0.000 2.879 27 T HA 0.636 4.986 4.350 0.000 0.000 0.290 27 T C -0.480 174.248 174.700 0.048 0.000 0.993 27 T CA -0.309 61.810 62.100 0.031 0.000 0.975 27 T CB 1.290 70.137 68.868 -0.035 0.000 0.981 27 T HN 0.419 nan 8.240 nan 0.000 0.439 28 I N 2.608 123.196 120.570 0.029 0.000 2.474 28 I HA 0.623 4.793 4.170 0.000 0.000 0.294 28 I C -0.732 175.403 176.117 0.030 0.000 1.005 28 I CA -1.229 60.085 61.300 0.023 0.000 1.113 28 I CB 2.142 40.119 38.000 -0.039 0.000 1.289 28 I HN 0.228 nan 8.210 nan 0.000 0.436 29 V N 4.814 124.754 119.914 0.042 0.000 2.443 29 V HA 0.643 4.764 4.120 0.000 0.000 0.293 29 V C 0.008 176.111 176.094 0.015 0.000 1.021 29 V CA -0.464 61.852 62.300 0.026 0.000 0.848 29 V CB 1.590 33.437 31.823 0.040 0.000 0.998 29 V HN 0.853 nan 8.190 nan 0.000 0.424 30 A N 4.095 126.894 122.820 -0.034 0.000 2.330 30 A HA 1.010 5.330 4.320 0.000 0.000 0.327 30 A C -0.090 177.423 177.584 -0.120 0.000 1.155 30 A CA -0.100 51.904 52.037 -0.056 0.000 0.803 30 A CB 1.556 20.485 19.000 -0.119 0.000 1.208 30 A HN 1.379 nan 8.150 nan 0.000 0.477 31 A N 0.889 123.667 122.820 -0.069 0.000 2.527 31 A HA 1.021 5.341 4.320 0.000 0.000 0.293 31 A C 0.214 177.781 177.584 -0.028 0.000 1.117 31 A CA -0.041 51.931 52.037 -0.108 0.000 0.723 31 A CB 1.232 20.196 19.000 -0.059 0.000 1.313 31 A HN 2.860 nan 8.150 nan 0.000 0.411 32 G N -1.564 107.120 108.800 -0.194 0.000 2.434 32 G HA2 0.181 4.141 3.960 0.000 0.000 0.671 32 G HA3 0.181 4.141 3.960 0.000 0.000 0.671 32 G C -1.341 173.407 174.900 -0.253 0.000 1.280 32 G CA -0.404 44.614 45.100 -0.137 0.000 0.975 32 G HN 1.351 nan 8.290 nan 0.000 0.510 33 W N 0.079 121.544 121.300 0.276 0.000 2.683 33 W HA 0.768 5.428 4.660 0.000 0.000 0.329 33 W C 0.275 176.833 176.519 0.065 0.000 1.037 33 W CA -0.013 57.466 57.345 0.224 0.000 1.232 33 W CB 2.366 31.880 29.460 0.090 0.000 1.390 33 W HN 1.244 nan 8.180 nan 0.000 0.465 34 A N 1.854 124.855 122.820 0.302 0.000 2.532 34 A HA 0.897 5.217 4.320 0.000 0.000 0.290 34 A C -1.225 176.524 177.584 0.276 0.000 1.143 34 A CA -0.750 51.275 52.037 -0.020 0.000 0.728 34 A CB 2.137 20.701 19.000 -0.726 0.000 1.317 34 A HN 0.363 nan 8.150 nan 0.000 0.414 35 S N -1.419 114.364 115.700 0.138 0.000 2.546 35 S HA 0.550 5.021 4.470 0.000 0.000 0.274 35 S C -0.751 173.973 174.600 0.206 0.000 1.121 35 S CA -0.279 58.094 58.200 0.288 0.000 0.887 35 S CB 0.931 64.203 63.200 0.120 0.000 1.094 35 S HN 1.303 nan 8.310 nan 0.000 0.474 36 Y N 1.894 122.358 120.300 0.274 0.000 2.524 36 Y HA 0.672 5.223 4.550 0.000 0.000 0.266 36 Y C 1.109 177.028 175.900 0.031 0.000 1.180 36 Y CA 0.245 58.433 58.100 0.146 0.000 1.244 36 Y CB 0.027 38.479 38.460 -0.013 0.000 1.125 36 Y HN 0.755 nan 8.280 nan 0.000 0.524 37 G N -0.429 108.185 108.800 -0.311 0.000 4.460 37 G HA2 -0.012 3.948 3.960 0.000 0.000 0.182 37 G HA3 -0.012 3.948 3.960 0.000 0.000 0.182 37 G C -2.202 172.601 174.900 -0.161 0.000 1.512 37 G CA -0.379 44.607 45.100 -0.190 0.000 0.856 37 G HN 0.217 nan 8.290 nan 0.000 0.289 38 P HA 0.281 nan 4.420 nan 0.000 0.271 38 P C 0.742 178.005 177.300 -0.063 0.000 1.233 38 P CA 0.724 63.785 63.100 -0.066 0.000 0.795 38 P CB 0.421 32.159 31.700 0.064 0.000 0.936 39 T N -2.028 112.484 114.554 -0.070 0.000 3.023 39 T HA -0.065 4.285 4.350 0.000 0.000 0.266 39 T C 0.809 175.407 174.700 -0.169 0.000 1.093 39 T CA 0.679 62.721 62.100 -0.097 0.000 1.129 39 T CB -0.224 68.594 68.868 -0.082 0.000 0.899 39 T HN 0.474 nan 8.240 nan 0.000 0.491 40 Q N 1.513 121.162 119.800 -0.252 0.000 2.340 40 Q HA 0.167 4.508 4.340 0.000 0.000 0.249 40 Q C -0.621 174.958 176.000 -0.703 0.000 0.957 40 Q CA -0.165 55.329 55.803 -0.514 0.000 0.882 40 Q CB 0.550 28.902 28.738 -0.644 0.000 1.235 40 Q HN 0.052 nan 8.270 nan 0.000 0.439 41 K N 2.946 122.942 120.400 -0.673 0.000 2.259 41 K HA 0.424 4.744 4.320 0.000 0.000 0.249 41 K C -0.911 175.506 176.600 -0.306 0.000 0.942 41 K CA -0.501 55.603 56.287 -0.305 0.000 0.816 41 K CB 1.514 34.009 32.500 -0.008 0.000 1.155 41 K HN 0.631 nan 8.250 nan 0.000 0.428 42 W N 0.036 121.605 121.300 0.449 0.000 2.820 42 W HA 0.433 5.093 4.660 0.000 0.000 0.350 42 W C 0.439 177.316 176.519 0.597 0.000 1.116 42 W CA -0.950 56.708 57.345 0.521 0.000 1.146 42 W CB 1.836 31.529 29.460 0.388 0.000 1.433 42 W HN 0.712 nan 8.180 nan 0.000 0.561 43 G N 0.677 109.791 108.800 0.524 0.000 2.532 43 G HA2 0.329 4.289 3.960 0.000 0.000 0.291 43 G HA3 0.329 4.289 3.960 0.000 0.000 0.291 43 G C -1.968 172.881 174.900 -0.085 0.000 1.349 43 G CA -0.905 44.218 45.100 0.039 0.000 1.038 43 G HN 0.073 nan 8.290 nan 0.000 0.518 44 P HA -0.050 nan 4.420 nan 0.000 0.223 44 P C 1.370 178.471 177.300 -0.332 0.000 1.144 44 P CA 1.058 63.570 63.100 -0.980 0.000 0.783 44 P CB 0.212 31.450 31.700 -0.770 0.000 0.771 45 Q N -1.101 118.627 119.800 -0.120 0.000 2.451 45 Q HA 0.191 4.531 4.340 0.000 0.000 0.206 45 Q C 1.182 177.292 176.000 0.183 0.000 0.947 45 Q CA 0.456 56.285 55.803 0.044 0.000 0.937 45 Q CB -0.165 28.627 28.738 0.091 0.000 1.025 45 Q HN 0.193 nan 8.270 nan 0.000 0.511 46 G N 1.947 110.869 108.800 0.203 0.000 2.593 46 G HA2 -0.274 3.686 3.960 0.000 0.000 0.237 46 G HA3 -0.274 3.686 3.960 0.000 0.000 0.237 46 G C -0.891 174.045 174.900 0.061 0.000 1.312 46 G CA -0.163 45.048 45.100 0.186 0.000 0.896 46 G HN 0.332 nan 8.290 nan 0.000 0.574 47 D N 0.549 120.772 120.400 -0.295 0.000 2.454 47 D HA 0.414 5.054 4.640 0.000 0.000 0.225 47 D C 1.801 177.745 176.300 -0.594 0.000 1.081 47 D CA -0.286 53.362 54.000 -0.587 0.000 0.864 47 D CB 0.489 40.583 40.800 -1.177 0.000 1.040 47 D HN 0.657 nan 8.370 nan 0.000 0.517 48 R N 2.408 122.470 120.500 -0.729 0.000 2.316 48 R HA 0.036 4.376 4.340 0.000 0.000 0.202 48 R C 0.563 176.442 176.300 -0.701 0.000 1.029 48 R CA 0.883 56.114 56.100 -1.448 0.000 1.018 48 R CB 0.096 29.832 30.300 -0.940 0.000 0.888 48 R HN 0.346 nan 8.270 nan 0.000 0.471 49 E N -0.109 119.897 120.200 -0.324 0.000 2.364 49 E HA -0.012 4.338 4.350 0.000 0.000 0.196 49 E C -0.400 176.158 176.600 -0.069 0.000 0.990 49 E CA -0.054 56.273 56.400 -0.122 0.000 0.886 49 E CB 0.242 29.945 29.700 0.004 0.000 0.866 49 E HN 0.326 nan 8.360 nan 0.000 0.493 50 H N 2.161 121.101 119.070 -0.217 0.000 2.580 50 H HA 0.137 4.694 4.556 0.000 0.000 0.322 50 H C -2.126 173.111 175.328 -0.151 0.000 1.082 50 H CA -2.059 53.874 56.048 -0.191 0.000 1.383 50 H CB 0.728 30.282 29.762 -0.347 0.000 1.450 50 H HN -0.089 nan 8.280 nan 0.000 0.505 51 P HA 0.089 nan 4.420 nan 0.000 0.276 51 P C -0.631 176.527 177.300 -0.235 0.000 1.261 51 P CA -0.518 62.422 63.100 -0.266 0.000 0.800 51 P CB 0.950 32.499 31.700 -0.252 0.000 1.066 52 D N 0.399 120.735 120.400 -0.107 0.000 2.295 52 D HA 0.081 4.722 4.640 0.000 0.000 0.248 52 D C -0.064 176.199 176.300 -0.062 0.000 1.154 52 D CA 0.134 54.103 54.000 -0.051 0.000 0.857 52 D CB 0.521 41.322 40.800 0.001 0.000 1.117 52 D HN 0.195 nan 8.370 nan 0.000 0.468 53 Q N 1.902 121.678 119.800 -0.039 0.000 2.165 53 Q HA 0.390 4.730 4.340 0.000 0.000 0.245 53 Q C 0.383 176.396 176.000 0.023 0.000 0.841 53 Q CA -0.306 55.484 55.803 -0.023 0.000 1.078 53 Q CB 1.081 29.803 28.738 -0.026 0.000 1.169 53 Q HN 0.681 nan 8.270 nan 0.000 0.475 54 G N 1.106 109.950 108.800 0.074 0.000 2.580 54 G HA2 -0.187 3.773 3.960 0.000 0.000 0.204 54 G HA3 -0.187 3.773 3.960 0.000 0.000 0.204 54 G C -0.371 174.596 174.900 0.112 0.000 1.107 54 G CA -0.664 44.527 45.100 0.152 0.000 0.881 54 G HN 0.230 nan 8.290 nan 0.000 0.497 55 L N 0.418 121.702 121.223 0.100 0.000 2.461 55 L HA 0.312 4.653 4.340 0.000 0.000 0.272 55 L C 2.490 179.260 176.870 -0.167 0.000 1.197 55 L CA -0.124 54.696 54.840 -0.033 0.000 0.836 55 L CB 0.485 42.515 42.059 -0.047 0.000 1.105 55 L HN 0.455 nan 8.230 nan 0.000 0.477 56 I N -0.707 119.796 120.570 -0.110 0.000 2.423 56 I HA -0.128 4.043 4.170 0.000 0.000 0.254 56 I C 0.874 176.840 176.117 -0.251 0.000 1.151 56 I CA 0.888 62.106 61.300 -0.137 0.000 1.421 56 I CB -0.139 37.852 38.000 -0.013 0.000 1.079 56 I HN 0.467 nan 8.210 nan 0.000 0.431 57 C N 2.135 121.288 119.300 -0.244 0.000 2.356 57 C HA 0.441 4.901 4.460 0.000 0.000 0.324 57 C C 1.436 176.299 174.990 -0.212 0.000 1.167 57 C CA -0.627 58.246 59.018 -0.242 0.000 1.420 57 C CB 0.096 27.748 27.740 -0.147 0.000 2.036 57 C HN 0.388 nan 8.230 nan 0.000 0.435 58 H N 1.302 120.331 119.070 -0.068 0.000 2.524 58 H HA 0.007 4.563 4.556 0.001 0.000 0.282 58 H C 1.170 176.434 175.328 -0.107 0.000 1.016 58 H CA 1.090 57.092 56.048 -0.076 0.000 1.270 58 H CB 0.190 29.918 29.762 -0.056 0.000 1.394 58 H HN 0.695 nan 8.280 nan 0.000 0.568 59 D N 0.222 120.604 120.400 -0.031 0.000 2.339 59 D HA 0.253 4.893 4.640 0.000 0.000 0.217 59 D C 0.509 176.694 176.300 -0.191 0.000 1.050 59 D CA 0.174 54.118 54.000 -0.094 0.000 0.856 59 D CB 0.566 41.322 40.800 -0.074 0.000 0.922 59 D HN 0.268 nan 8.370 nan 0.000 0.518 60 A N -0.238 122.459 122.820 -0.204 0.000 2.527 60 A HA 0.563 4.883 4.320 0.000 0.000 0.293 60 A C -0.708 176.725 177.584 -0.253 0.000 1.117 60 A CA -0.653 51.211 52.037 -0.288 0.000 0.723 60 A CB 0.970 19.858 19.000 -0.188 0.000 1.313 60 A HN -0.138 nan 8.150 nan 0.000 0.411 61 F N -0.154 119.737 119.950 -0.098 0.000 2.435 61 F HA 0.354 4.881 4.527 0.000 0.000 0.316 61 F C 1.335 177.004 175.800 -0.218 0.000 1.220 61 F CA -0.590 57.329 58.000 -0.136 0.000 1.241 61 F CB 0.393 39.321 39.000 -0.120 0.000 1.234 61 F HN 0.571 nan 8.300 nan 0.000 0.569 62 C N 2.112 121.365 119.300 -0.079 0.000 2.627 62 C HA 0.476 4.936 4.460 0.000 0.000 0.404 62 C C 1.104 175.811 174.990 -0.473 0.000 1.340 62 C CA 0.597 59.389 59.018 -0.377 0.000 1.758 62 C CB -1.232 26.166 27.740 -0.571 0.000 2.501 62 C HN 1.137 nan 8.230 nan 0.000 0.588 63 G N 4.297 112.775 108.800 -0.536 0.000 2.159 63 G HA2 0.064 4.025 3.960 0.000 0.000 0.227 63 G HA3 0.064 4.025 3.960 0.000 0.000 0.227 63 G C 0.162 175.006 174.900 -0.094 0.000 0.986 63 G CA 0.210 45.013 45.100 -0.495 0.000 0.651 63 G HN 1.617 nan 8.290 nan 0.000 0.523 64 A N -0.184 122.566 122.820 -0.117 0.000 2.322 64 A HA 0.778 5.098 4.320 0.000 0.000 0.269 64 A C 0.400 178.011 177.584 0.044 0.000 1.094 64 A CA -0.239 51.797 52.037 -0.001 0.000 0.807 64 A CB 0.881 19.858 19.000 -0.039 0.000 1.047 64 A HN 1.395 nan 8.150 nan 0.000 0.487 65 L N 2.608 123.850 121.223 0.031 0.000 2.410 65 L HA 0.464 4.804 4.340 0.000 0.000 0.273 65 L C 0.227 177.086 176.870 -0.019 0.000 1.152 65 L CA 0.678 55.568 54.840 0.083 0.000 0.855 65 L CB 0.710 42.763 42.059 -0.010 0.000 1.129 65 L HN 0.793 nan 8.230 nan 0.000 0.463 66 V N 3.296 123.209 119.914 -0.001 0.000 3.156 66 V HA 0.773 4.894 4.120 0.000 0.000 0.311 66 V C -0.494 175.559 176.094 -0.068 0.000 1.208 66 V CA -0.782 61.478 62.300 -0.066 0.000 1.063 66 V CB 1.903 33.684 31.823 -0.070 0.000 1.098 66 V HN 1.026 nan 8.190 nan 0.000 0.452 67 M N 0.090 119.625 119.600 -0.109 0.000 2.683 67 M HA 0.745 5.225 4.480 0.000 0.000 0.274 67 M C -1.779 174.456 176.300 -0.108 0.000 1.272 67 M CA -0.786 54.442 55.300 -0.119 0.000 0.833 67 M CB 2.671 35.165 32.600 -0.177 0.000 1.708 67 M HN 0.684 nan 8.290 nan 0.000 0.463 68 K N 1.125 121.467 120.400 -0.097 0.000 2.395 68 K HA 0.778 5.099 4.320 0.000 0.000 0.247 68 K C -1.555 175.000 176.600 -0.075 0.000 0.973 68 K CA -0.670 55.571 56.287 -0.077 0.000 0.828 68 K CB 3.033 35.497 32.500 -0.060 0.000 1.272 68 K HN 0.666 nan 8.250 nan 0.000 0.439 69 I N 2.145 122.684 120.570 -0.053 0.000 2.410 69 I HA 0.244 4.414 4.170 0.000 0.000 0.286 69 I C 0.804 176.918 176.117 -0.004 0.000 1.009 69 I CA -0.064 61.219 61.300 -0.027 0.000 1.111 69 I CB 1.347 39.320 38.000 -0.046 0.000 1.262 69 I HN 0.969 nan 8.210 nan 0.000 0.443 70 G N 6.142 114.944 108.800 0.004 0.000 2.629 70 G HA2 -0.410 3.550 3.960 0.000 0.000 0.313 70 G HA3 -0.410 3.550 3.960 0.000 0.000 0.313 70 G C 0.502 175.398 174.900 -0.007 0.000 1.217 70 G CA 0.911 46.015 45.100 0.006 0.000 0.994 70 G HN 0.900 nan 8.290 nan 0.000 0.549 71 N N 1.288 119.986 118.700 -0.003 0.000 2.313 71 N HA 0.336 5.076 4.740 0.000 0.000 0.207 71 N C 0.815 176.318 175.510 -0.011 0.000 1.141 71 N CA 1.014 54.059 53.050 -0.008 0.000 0.830 71 N CB 0.072 38.556 38.487 -0.004 0.000 1.008 71 N HN 1.077 nan 8.380 nan 0.000 0.481 72 S N -1.612 114.079 115.700 -0.014 0.000 2.669 72 S HA 0.693 5.164 4.470 0.000 0.000 0.270 72 S C 0.830 175.415 174.600 -0.024 0.000 1.225 72 S CA -0.511 57.679 58.200 -0.015 0.000 0.991 72 S CB 0.765 63.958 63.200 -0.013 0.000 0.987 72 S HN 0.273 nan 8.310 nan 0.000 0.552 73 G N 0.693 109.479 108.800 -0.023 0.000 2.667 73 G HA2 0.416 4.376 3.960 0.000 0.000 0.250 73 G HA3 0.416 4.376 3.960 0.000 0.000 0.250 73 G C 0.233 175.105 174.900 -0.046 0.000 1.212 73 G CA -0.201 44.879 45.100 -0.034 0.000 0.874 73 G HN 1.100 nan 8.290 nan 0.000 0.561 74 T N -1.456 113.060 114.554 -0.063 0.000 2.930 74 T HA 0.426 4.776 4.350 0.000 0.000 0.306 74 T C 0.160 174.815 174.700 -0.075 0.000 1.045 74 T CA -0.074 61.980 62.100 -0.076 0.000 1.134 74 T CB 0.671 69.484 68.868 -0.092 0.000 0.961 74 T HN 0.300 nan 8.240 nan 0.000 0.545 75 I N 3.927 124.442 120.570 -0.092 0.000 2.465 75 I HA 0.366 4.537 4.170 0.000 0.000 0.291 75 I C -2.398 173.632 176.117 -0.144 0.000 1.014 75 I CA -3.151 58.089 61.300 -0.100 0.000 1.093 75 I CB 2.370 40.301 38.000 -0.114 0.000 1.267 75 I HN 0.412 nan 8.210 nan 0.000 0.431 76 P HA 0.049 nan 4.420 nan 0.000 0.268 76 P C 0.284 177.462 177.300 -0.202 0.000 1.204 76 P CA 0.036 63.047 63.100 -0.150 0.000 0.768 76 P CB 1.074 32.695 31.700 -0.132 0.000 0.842 77 V N 1.185 120.988 119.914 -0.185 0.000 3.090 77 V HA 0.017 4.137 4.120 0.000 0.000 0.237 77 V C 1.058 177.052 176.094 -0.167 0.000 1.209 77 V CA 0.399 62.572 62.300 -0.212 0.000 1.209 77 V CB -0.859 30.850 31.823 -0.191 0.000 0.971 77 V HN 0.609 nan 8.190 nan 0.000 0.477 78 N N 0.891 119.502 118.700 -0.149 0.000 1.170 78 N HA -0.303 4.437 4.740 0.000 0.000 0.121 78 N C 1.520 176.923 175.510 -0.178 0.000 0.786 78 N CA 2.794 55.755 53.050 -0.148 0.000 0.876 78 N CB -1.367 37.056 38.487 -0.105 0.000 1.094 78 N HN 0.562 nan 8.380 nan 0.000 0.586 79 T N -1.998 112.472 114.554 -0.140 0.000 2.962 79 T HA 0.368 4.718 4.350 0.000 0.000 0.270 79 T C 1.056 175.698 174.700 -0.097 0.000 1.088 79 T CA 1.713 63.730 62.100 -0.138 0.000 1.127 79 T CB -0.244 68.565 68.868 -0.097 0.000 0.883 79 T HN 1.190 nan 8.240 nan 0.000 0.493 80 G N 0.052 108.802 108.800 -0.082 0.000 2.356 80 G HA2 0.413 4.373 3.960 0.000 0.000 0.288 80 G HA3 0.413 4.373 3.960 0.000 0.000 0.288 80 G C -2.304 172.563 174.900 -0.055 0.000 1.302 80 G CA -1.051 44.012 45.100 -0.062 0.000 0.887 80 G HN 0.399 nan 8.290 nan 0.000 0.521 81 L N -0.177 121.025 121.223 -0.035 0.000 2.410 81 L HA 0.673 5.013 4.340 0.000 0.000 0.270 81 L C -1.147 175.819 176.870 0.160 0.000 0.983 81 L CA -0.673 54.166 54.840 -0.001 0.000 0.822 81 L CB 2.458 44.374 42.059 -0.239 0.000 1.285 81 L HN 0.555 nan 8.230 nan 0.000 0.409 82 F N 3.676 123.680 119.950 0.090 0.000 2.347 82 F HA 0.477 5.004 4.527 0.000 0.000 0.366 82 F C 0.593 176.480 175.800 0.144 0.000 1.107 82 F CA -0.464 57.594 58.000 0.097 0.000 1.058 82 F CB 0.334 39.372 39.000 0.064 0.000 1.236 82 F HN 0.498 nan 8.300 nan 0.000 0.456 83 R N 3.437 123.771 120.500 -0.276 0.000 3.205 83 R HA -0.271 4.069 4.340 0.000 0.000 0.249 83 R C -1.344 175.017 176.300 0.102 0.000 0.937 83 R CA 0.705 56.701 56.100 -0.173 0.000 0.641 83 R CB -1.514 28.555 30.300 -0.386 0.000 1.114 83 R HN 0.728 nan 8.270 nan 0.000 0.451 84 W N 0.981 122.275 121.300 -0.009 0.000 2.351 84 W HA 0.495 5.155 4.660 0.000 0.000 0.311 84 W C -0.406 176.156 176.519 0.071 0.000 1.168 84 W CA -0.638 56.727 57.345 0.034 0.000 1.200 84 W CB 1.106 30.581 29.460 0.026 0.000 1.221 84 W HN 0.015 nan 8.180 nan 0.000 0.519 85 V N 7.687 127.280 119.914 -0.536 0.000 2.495 85 V HA 0.763 4.884 4.120 0.000 0.000 0.298 85 V C 0.365 175.717 176.094 -1.236 0.000 1.031 85 V CA -0.595 61.393 62.300 -0.519 0.000 0.871 85 V CB 0.874 32.575 31.823 -0.204 0.000 0.988 85 V HN 0.877 nan 8.190 nan 0.000 0.432 90 V N 2.025 121.950 119.914 0.018 0.000 2.508 90 V HA 0.260 4.381 4.120 0.000 0.000 0.281 90 V C 0.371 176.525 176.094 0.099 0.000 1.041 90 V CA 0.453 62.765 62.300 0.020 0.000 1.016 90 V CB 1.390 33.197 31.823 -0.027 0.000 0.984 90 V HN 0.206 nan 8.190 nan 0.000 0.478 91 Q N 3.169 123.040 119.800 0.119 0.000 2.320 91 Q HA 0.632 4.973 4.340 0.000 0.000 0.272 91 Q C -0.434 175.647 176.000 0.136 0.000 1.023 91 Q CA 0.202 56.121 55.803 0.192 0.000 0.855 91 Q CB 2.372 31.181 28.738 0.119 0.000 1.367 91 Q HN 1.076 nan 8.270 nan 0.000 0.406 92 G N 1.120 110.014 108.800 0.156 0.000 2.315 92 G HA2 0.342 4.302 3.960 0.000 0.000 0.296 92 G HA3 0.342 4.302 3.960 0.000 0.000 0.296 92 G C -1.338 173.609 174.900 0.079 0.000 1.289 92 G CA -0.452 44.700 45.100 0.086 0.000 0.996 92 G HN 0.922 nan 8.290 nan 0.000 0.487 93 A N -0.381 122.457 122.820 0.029 0.000 2.477 93 A HA 0.592 4.912 4.320 0.000 0.000 0.246 93 A C 0.579 178.147 177.584 -0.026 0.000 1.078 93 A CA 0.104 52.140 52.037 -0.002 0.000 0.770 93 A CB -0.182 18.802 19.000 -0.027 0.000 1.011 93 A HN 0.957 nan 8.150 nan 0.000 0.494 94 I N 2.693 123.229 120.570 -0.056 0.000 2.337 94 I HA 0.166 4.336 4.170 0.000 0.000 0.291 94 I C 0.110 176.119 176.117 -0.180 0.000 1.046 94 I CA 0.176 61.416 61.300 -0.100 0.000 1.324 94 I CB 1.020 38.961 38.000 -0.097 0.000 1.409 94 I HN 0.535 nan 8.210 nan 0.000 0.494 95 T N 7.644 122.109 114.554 -0.148 0.000 2.771 95 T HA 0.524 4.874 4.350 0.000 0.000 0.281 95 T C -0.042 174.572 174.700 -0.144 0.000 0.982 95 T CA -0.494 61.511 62.100 -0.158 0.000 0.978 95 T CB 0.955 69.759 68.868 -0.105 0.000 0.930 95 T HN 0.274 nan 8.240 nan 0.000 0.447 96 L N 4.469 125.596 121.223 -0.160 0.000 2.312 96 L HA 0.669 5.010 4.340 0.000 0.000 0.281 96 L C -0.443 176.426 176.870 -0.001 0.000 1.070 96 L CA -0.737 54.054 54.840 -0.081 0.000 0.805 96 L CB 0.776 42.792 42.059 -0.073 0.000 1.174 96 L HN 0.525 nan 8.230 nan 0.000 0.434 97 I N 1.324 121.926 120.570 0.054 0.000 2.722 97 I HA 0.266 4.437 4.170 0.000 0.000 0.295 97 I C -0.931 175.333 176.117 0.245 0.000 1.161 97 I CA -0.744 60.630 61.300 0.122 0.000 1.032 97 I CB 1.912 39.952 38.000 0.067 0.000 1.244 97 I HN 0.290 nan 8.210 nan 0.000 0.421 98 Y N 3.899 124.313 120.300 0.190 0.000 2.442 98 Y HA 0.176 4.726 4.550 0.000 0.000 0.330 98 Y C 0.531 176.568 175.900 0.229 0.000 1.129 98 Y CA -0.122 58.119 58.100 0.237 0.000 1.365 98 Y CB 0.486 39.086 38.460 0.233 0.000 1.233 98 Y HN 0.546 nan 8.280 nan 0.000 0.529 99 N N 5.013 123.557 118.700 -0.259 0.000 2.448 99 N HA 0.100 4.841 4.740 0.000 0.000 0.250 99 N C -1.311 173.954 175.510 -0.408 0.000 1.136 99 N CA 0.208 53.111 53.050 -0.246 0.000 0.953 99 N CB -0.143 38.213 38.487 -0.218 0.000 1.251 99 N HN 0.704 nan 8.380 nan 0.000 0.502 100 D N 0.915 121.156 120.400 -0.264 0.000 2.781 100 D HA 0.407 5.048 4.640 0.000 0.000 0.295 100 D C -0.992 175.180 176.300 -0.214 0.000 1.143 100 D CA -0.506 53.246 54.000 -0.414 0.000 1.076 100 D CB 1.598 41.939 40.800 -0.765 0.000 1.444 100 D HN 0.017 nan 8.370 nan 0.000 0.567 101 V N 2.118 121.920 119.914 -0.187 0.000 2.465 101 V HA 0.357 4.478 4.120 0.000 0.000 0.279 101 V C -2.008 174.165 176.094 0.132 0.000 1.045 101 V CA -1.428 60.870 62.300 -0.004 0.000 0.938 101 V CB 1.166 32.990 31.823 0.003 0.000 0.986 101 V HN 0.465 nan 8.190 nan 0.000 0.467 102 P HA 0.143 nan 4.420 nan 0.000 0.264 102 P C 1.031 178.443 177.300 0.187 0.000 1.183 102 P CA 1.627 64.870 63.100 0.239 0.000 0.763 102 P CB 0.473 32.247 31.700 0.123 0.000 0.807 103 G N 2.459 111.386 108.800 0.211 0.000 2.268 103 G HA2 -0.281 3.679 3.960 0.000 0.000 0.240 103 G HA3 -0.281 3.679 3.960 0.000 0.000 0.240 103 G C 0.751 175.750 174.900 0.165 0.000 1.010 103 G CA 0.523 45.713 45.100 0.149 0.000 0.618 103 G HN 0.729 nan 8.290 nan 0.000 0.516 104 T N -2.460 112.205 114.554 0.185 0.000 3.243 104 T HA 0.511 4.861 4.350 0.000 0.000 0.264 104 T C 1.321 176.078 174.700 0.095 0.000 1.000 104 T CA 0.437 62.603 62.100 0.109 0.000 0.901 104 T CB -0.166 68.729 68.868 0.046 0.000 1.083 104 T HN 0.318 nan 8.240 nan 0.000 0.559 105 Y N 1.125 121.472 120.300 0.078 0.000 2.519 105 Y HA 0.315 4.865 4.550 0.000 0.000 0.287 105 Y C 2.566 178.503 175.900 0.062 0.000 1.128 105 Y CA 0.287 58.441 58.100 0.091 0.000 1.282 105 Y CB -0.443 38.065 38.460 0.081 0.000 1.027 105 Y HN 0.449 nan 8.280 nan 0.000 0.551 106 G N 1.057 109.968 108.800 0.184 0.000 2.475 106 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 106 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 106 G C 1.341 176.284 174.900 0.072 0.000 1.125 106 G CA 1.422 46.587 45.100 0.109 0.000 0.755 106 G HN 0.495 nan 8.290 nan 0.000 0.565 107 N N 0.360 119.098 118.700 0.063 0.000 2.235 107 N HA 0.056 4.797 4.740 0.000 0.000 0.209 107 N C -0.075 175.445 175.510 0.017 0.000 1.122 107 N CA -0.441 52.629 53.050 0.033 0.000 0.845 107 N CB -0.315 38.189 38.487 0.028 0.000 1.004 107 N HN 0.064 nan 8.380 nan 0.000 0.499 108 N N 0.731 119.449 118.700 0.031 0.000 2.424 108 N HA 0.284 5.024 4.740 0.000 0.000 0.257 108 N C -0.144 175.332 175.510 -0.057 0.000 1.250 108 N CA -0.054 52.992 53.050 -0.007 0.000 0.946 108 N CB 1.081 39.567 38.487 -0.003 0.000 1.175 108 N HN 0.431 nan 8.380 nan 0.000 0.477 109 S N -2.072 113.560 115.700 -0.113 0.000 2.570 109 S HA 0.820 5.291 4.470 0.000 0.000 0.270 109 S C 0.056 174.559 174.600 -0.162 0.000 1.149 109 S CA -0.242 57.893 58.200 -0.109 0.000 0.837 109 S CB 1.438 64.601 63.200 -0.062 0.000 1.124 109 S HN 0.990 nan 8.310 nan 0.000 0.465 110 G N 0.784 109.506 108.800 -0.130 0.000 2.741 110 G HA2 0.336 4.297 3.960 0.000 0.000 0.222 110 G HA3 0.336 4.297 3.960 0.000 0.000 0.222 110 G C -0.227 174.528 174.900 -0.242 0.000 1.364 110 G CA 0.167 45.185 45.100 -0.136 0.000 0.866 110 G HN 2.500 nan 8.290 nan 0.000 0.555 111 S N -1.690 113.860 115.700 -0.250 0.000 2.587 111 S HA 0.756 5.226 4.470 0.000 0.000 0.269 111 S C -1.167 173.286 174.600 -0.245 0.000 1.154 111 S CA -0.878 57.149 58.200 -0.289 0.000 0.824 111 S CB 1.777 64.918 63.200 -0.099 0.000 1.118 111 S HN 1.385 nan 8.310 nan 0.000 0.462 112 F N 1.349 121.329 119.950 0.050 0.000 2.422 112 F HA 0.672 5.200 4.527 0.000 0.000 0.333 112 F C 1.003 176.834 175.800 0.051 0.000 1.095 112 F CA -0.909 57.119 58.000 0.047 0.000 1.038 112 F CB 1.776 40.822 39.000 0.076 0.000 1.156 112 F HN 0.610 nan 8.300 nan 0.000 0.483 113 S N 1.620 117.450 115.700 0.216 0.000 2.545 113 S HA 0.646 5.116 4.470 0.000 0.000 0.275 113 S C -0.586 174.097 174.600 0.139 0.000 1.299 113 S CA -0.515 57.761 58.200 0.126 0.000 1.048 113 S CB 0.788 64.025 63.200 0.063 0.000 0.938 113 S HN 0.345 nan 8.310 nan 0.000 0.496 114 V N 4.920 124.926 119.914 0.154 0.000 2.686 114 V HA 0.444 4.564 4.120 0.000 0.000 0.306 114 V C -0.507 175.699 176.094 0.187 0.000 1.065 114 V CA -1.011 61.415 62.300 0.210 0.000 0.894 114 V CB 2.061 34.092 31.823 0.348 0.000 1.004 114 V HN 0.769 nan 8.190 nan 0.000 0.424 115 N N 4.502 123.289 118.700 0.145 0.000 2.372 115 N HA 0.687 5.428 4.740 0.000 0.000 0.291 115 N C -1.227 174.390 175.510 0.178 0.000 1.024 115 N CA -0.364 52.766 53.050 0.132 0.000 0.873 115 N CB 2.637 41.161 38.487 0.063 0.000 1.206 115 N HN 0.567 nan 8.380 nan 0.000 0.486 116 I N 0.561 121.275 120.570 0.239 0.000 2.498 116 I HA 0.542 4.713 4.170 0.000 0.000 0.290 116 I C 0.457 176.666 176.117 0.154 0.000 1.032 116 I CA -0.903 60.510 61.300 0.188 0.000 1.073 116 I CB 2.204 40.326 38.000 0.203 0.000 1.251 116 I HN 0.383 nan 8.210 nan 0.000 0.426 117 G N 4.206 113.068 108.800 0.103 0.000 2.642 117 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 117 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 117 G C -1.402 173.537 174.900 0.066 0.000 1.341 117 G CA -0.738 44.409 45.100 0.078 0.000 0.916 117 G HN 0.476 nan 8.290 nan 0.000 0.474 118 K N 0.607 121.034 120.400 0.045 0.000 2.130 118 K HA 0.437 4.758 4.320 0.000 0.000 0.268 118 K C -0.848 175.753 176.600 0.001 0.000 0.983 118 K CA -0.644 55.657 56.287 0.023 0.000 0.893 118 K CB 1.384 33.885 32.500 0.000 0.000 1.066 118 K HN 0.424 nan 8.250 nan 0.000 0.450 119 D N 1.375 121.767 120.400 -0.013 0.000 2.494 119 D HA 0.108 4.749 4.640 0.000 0.000 0.259 119 D C -0.166 176.114 176.300 -0.033 0.000 1.109 119 D CA -0.591 53.389 54.000 -0.033 0.000 1.040 119 D CB 0.805 41.566 40.800 -0.065 0.000 1.175 119 D HN 0.317 nan 8.370 nan 0.000 0.584 120 Q N 0.236 120.015 119.800 -0.035 0.000 2.330 120 Q HA 0.359 4.699 4.340 0.000 0.000 0.279 120 Q C -0.007 175.973 176.000 -0.033 0.000 1.024 120 Q CA 0.234 56.019 55.803 -0.030 0.000 0.900 120 Q CB 0.701 29.425 28.738 -0.023 0.000 1.221 120 Q HN 0.481 nan 8.270 nan 0.000 0.396 121 S N 0.000 115.680 115.700 -0.033 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 121 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517