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 2xg0_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 R N 1.502 122.000 120.500 -0.003 0.000 2.410 3 R HA 0.747 5.087 4.340 -0.000 0.000 0.288 3 R C -0.514 175.783 176.300 -0.004 0.000 1.051 3 R CA -0.101 55.997 56.100 -0.003 0.000 1.021 3 R CB 0.856 31.154 30.300 -0.003 0.000 1.032 3 R HN 0.573 nan 8.270 nan 0.000 0.481 4 A N 5.455 128.272 122.820 -0.005 0.000 2.893 4 A HA 0.247 4.567 4.320 -0.000 0.000 0.333 4 A C -0.633 176.947 177.584 -0.008 0.000 1.152 4 A CA -0.973 51.060 52.037 -0.006 0.000 0.782 4 A CB 0.056 19.052 19.000 -0.006 0.000 1.108 4 A HN 0.869 nan 8.150 nan 0.000 0.469 5 K N 0.132 120.526 120.400 -0.008 0.000 2.234 5 K HA 0.222 4.542 4.320 -0.000 0.000 0.251 5 K C 0.729 177.321 176.600 -0.014 0.000 1.011 5 K CA 0.239 56.520 56.287 -0.010 0.000 0.889 5 K CB 0.001 32.495 32.500 -0.010 0.000 1.011 5 K HN 0.174 nan 8.250 nan 0.000 0.505 6 T N 0.225 114.768 114.554 -0.018 0.000 2.684 6 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 6 T C 1.263 175.946 174.700 -0.028 0.000 1.036 6 T CA 1.650 63.734 62.100 -0.026 0.000 1.148 6 T CB -0.828 68.020 68.868 -0.034 0.000 0.863 6 T HN 0.943 nan 8.240 nan 0.000 0.436 7 G N 0.455 109.240 108.800 -0.026 0.000 2.536 7 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.280 7 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.280 7 G C 1.100 175.981 174.900 -0.032 0.000 1.152 7 G CA 1.351 46.437 45.100 -0.024 0.000 0.970 7 G HN 0.999 nan 8.290 nan 0.000 0.549 8 V N -1.321 118.576 119.914 -0.030 0.000 2.599 8 V HA 0.117 4.237 4.120 -0.000 0.000 0.245 8 V C 2.898 178.964 176.094 -0.048 0.000 1.046 8 V CA 1.996 64.275 62.300 -0.034 0.000 1.065 8 V CB -1.040 30.769 31.823 -0.023 0.000 0.703 8 V HN 1.308 nan 8.190 nan 0.000 0.464 9 V N 0.837 120.725 119.914 -0.043 0.000 2.277 9 V HA -0.453 3.667 4.120 -0.000 0.000 0.261 9 V C 2.844 178.889 176.094 -0.082 0.000 1.091 9 V CA 3.274 65.546 62.300 -0.048 0.000 1.090 9 V CB -1.119 30.681 31.823 -0.039 0.000 0.704 9 V HN 0.626 nan 8.190 nan 0.000 0.455 10 R N -0.810 119.615 120.500 -0.126 0.000 2.073 10 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 10 R C 2.615 178.706 176.300 -0.348 0.000 1.120 10 R CA 1.346 57.295 56.100 -0.251 0.000 0.967 10 R CB -0.241 29.893 30.300 -0.277 0.000 0.862 10 R HN 0.466 nan 8.270 nan 0.000 0.436 11 R N 0.791 121.167 120.500 -0.206 0.000 2.082 11 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 11 R C 2.227 178.493 176.300 -0.056 0.000 1.136 11 R CA 1.819 57.845 56.100 -0.124 0.000 0.935 11 R CB -0.204 30.060 30.300 -0.060 0.000 0.842 11 R HN 0.236 nan 8.270 nan 0.000 0.430 12 R N 0.409 120.882 120.500 -0.044 0.000 2.096 12 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 12 R C 2.497 178.801 176.300 0.007 0.000 1.139 12 R CA 1.896 57.989 56.100 -0.012 0.000 0.952 12 R CB -0.331 29.961 30.300 -0.014 0.000 0.854 12 R HN 0.208 nan 8.270 nan 0.000 0.436 13 K N -0.275 120.118 120.400 -0.011 0.000 2.152 13 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 13 K C 1.880 178.558 176.600 0.129 0.000 1.048 13 K CA 1.492 57.799 56.287 0.034 0.000 0.933 13 K CB -0.032 32.475 32.500 0.012 0.000 0.721 13 K HN 0.447 nan 8.250 nan 0.000 0.447 14 H N -0.629 118.438 119.070 -0.005 0.000 2.343 14 H HA -0.011 4.545 4.556 -0.000 0.000 0.303 14 H C 1.914 177.236 175.328 -0.010 0.000 1.068 14 H CA 0.437 56.480 56.048 -0.010 0.000 1.359 14 H CB 0.360 30.116 29.762 -0.009 0.000 1.402 14 H HN -0.009 nan 8.280 nan 0.000 0.515 15 K N 1.378 121.855 120.400 0.128 0.000 2.044 15 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 15 K C 2.008 178.631 176.600 0.039 0.000 1.049 15 K CA 0.936 57.259 56.287 0.060 0.000 0.927 15 K CB -0.388 32.134 32.500 0.036 0.000 0.713 15 K HN 0.272 nan 8.250 nan 0.000 0.443 16 K N 0.721 121.145 120.400 0.041 0.000 2.015 16 K HA -0.173 4.147 4.320 -0.000 0.000 0.216 16 K C 2.142 178.755 176.600 0.022 0.000 1.052 16 K CA 1.453 57.757 56.287 0.028 0.000 0.937 16 K CB -0.111 32.408 32.500 0.032 0.000 0.719 16 K HN 0.017 nan 8.250 nan 0.000 0.446 17 I N 1.506 122.093 120.570 0.027 0.000 2.179 17 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 17 I C 2.496 178.611 176.117 -0.004 0.000 1.088 17 I CA 1.176 62.478 61.300 0.004 0.000 1.357 17 I CB -0.863 37.124 38.000 -0.022 0.000 1.051 17 I HN 0.305 nan 8.210 nan 0.000 0.409 18 L N 0.578 121.799 121.223 -0.004 0.000 2.013 18 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 18 L C 2.711 179.569 176.870 -0.020 0.000 1.073 18 L CA 1.699 56.533 54.840 -0.009 0.000 0.753 18 L CB -0.633 41.423 42.059 -0.006 0.000 0.890 18 L HN 0.286 nan 8.230 nan 0.000 0.432 19 K N 0.224 120.613 120.400 -0.018 0.000 2.034 19 K HA -0.241 4.079 4.320 -0.000 0.000 0.214 19 K C 2.018 178.585 176.600 -0.055 0.000 1.051 19 K CA 1.533 57.800 56.287 -0.033 0.000 0.931 19 K CB -0.121 32.368 32.500 -0.018 0.000 0.715 19 K HN 0.194 nan 8.250 nan 0.000 0.446 20 L N 0.289 121.494 121.223 -0.030 0.000 2.349 20 L HA -0.136 4.204 4.340 -0.000 0.000 0.220 20 L C 1.840 178.664 176.870 -0.077 0.000 1.130 20 L CA 1.521 56.345 54.840 -0.028 0.000 0.791 20 L CB -0.993 41.078 42.059 0.019 0.000 0.918 20 L HN 0.299 nan 8.230 nan 0.000 0.444 21 A N -0.732 122.039 122.820 -0.082 0.000 2.610 21 A HA 0.129 4.449 4.320 -0.000 0.000 0.286 21 A C 0.777 178.126 177.584 -0.393 0.000 1.306 21 A CA -0.332 51.617 52.037 -0.148 0.000 0.942 21 A CB -0.142 18.972 19.000 0.190 0.000 1.112 21 A HN 0.120 nan 8.150 nan 0.000 0.527 22 K N -0.552 119.627 120.400 -0.369 0.000 2.326 22 K HA 0.391 4.711 4.320 -0.000 0.000 0.275 22 K C 1.190 177.576 176.600 -0.357 0.000 1.018 22 K CA 0.743 56.865 56.287 -0.274 0.000 0.962 22 K CB 0.594 32.995 32.500 -0.165 0.000 0.953 22 K HN 0.618 nan 8.250 nan 0.000 0.475 23 G N 1.732 110.424 108.800 -0.179 0.000 2.205 23 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.261 23 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.261 23 G C -0.079 174.843 174.900 0.038 0.000 0.980 23 G CA -0.088 44.956 45.100 -0.094 0.000 0.632 23 G HN 0.638 nan 8.290 nan 0.000 0.533 24 Y N -0.484 119.845 120.300 0.048 0.000 2.379 24 Y HA 0.325 4.875 4.550 -0.000 0.000 0.337 24 Y C 1.133 177.109 175.900 0.126 0.000 1.238 24 Y CA -0.990 57.166 58.100 0.094 0.000 1.405 24 Y CB 0.527 39.027 38.460 0.067 0.000 1.310 24 Y HN 0.265 nan 8.280 nan 0.000 0.569 25 W N 3.787 125.190 121.300 0.173 0.000 2.216 25 W HA 0.294 4.954 4.660 -0.000 0.000 0.326 25 W C 0.502 177.057 176.519 0.059 0.000 1.319 25 W CA 0.841 58.237 57.345 0.085 0.000 1.213 25 W CB 0.095 29.588 29.460 0.055 0.000 1.171 25 W HN 0.892 nan 8.180 nan 0.000 0.557 26 G N 4.731 113.335 108.800 -0.327 0.000 2.622 26 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.307 26 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.307 26 G C 0.815 175.717 174.900 0.003 0.000 1.226 26 G CA 0.774 45.792 45.100 -0.137 0.000 0.997 26 G HN 0.665 nan 8.290 nan 0.000 0.551 27 L N 0.722 121.982 121.223 0.062 0.000 2.376 27 L HA 0.091 4.431 4.340 -0.000 0.000 0.219 27 L C 3.008 179.911 176.870 0.056 0.000 1.133 27 L CA 1.028 55.892 54.840 0.039 0.000 0.816 27 L CB -0.386 41.693 42.059 0.033 0.000 0.933 27 L HN 0.450 nan 8.230 nan 0.000 0.449 28 R N 0.076 120.637 120.500 0.102 0.000 2.303 28 R HA -0.113 4.227 4.340 -0.000 0.000 0.225 28 R C 1.901 178.310 176.300 0.182 0.000 1.114 28 R CA 1.432 57.592 56.100 0.100 0.000 1.007 28 R CB -0.038 30.316 30.300 0.089 0.000 0.861 28 R HN 0.401 nan 8.270 nan 0.000 0.471 29 S N -1.532 114.257 115.700 0.147 0.000 2.666 29 S HA 0.224 4.694 4.470 -0.000 0.000 0.239 29 S C 0.975 175.593 174.600 0.029 0.000 1.031 29 S CA -0.592 57.676 58.200 0.113 0.000 1.015 29 S CB 0.628 63.879 63.200 0.085 0.000 0.981 29 S HN -0.012 nan 8.310 nan 0.000 0.547 30 K N 1.494 121.904 120.400 0.016 0.000 2.436 30 K HA 0.304 4.624 4.320 -0.000 0.000 0.198 30 K C 0.538 177.128 176.600 -0.017 0.000 1.174 30 K CA 0.360 56.642 56.287 -0.008 0.000 0.951 30 K CB 0.460 32.950 32.500 -0.017 0.000 1.040 30 K HN 0.369 nan 8.250 nan 0.000 0.536 31 S N 0.052 115.739 115.700 -0.021 0.000 2.433 31 S HA 0.479 4.949 4.470 -0.000 0.000 0.310 31 S C 1.447 175.991 174.600 -0.093 0.000 1.097 31 S CA -0.444 57.727 58.200 -0.049 0.000 1.103 31 S CB -0.026 63.151 63.200 -0.038 0.000 0.992 31 S HN 0.190 nan 8.310 nan 0.000 0.469 32 F N 5.035 124.887 119.950 -0.165 0.000 2.087 32 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 32 F C 2.432 178.102 175.800 -0.216 0.000 1.100 32 F CA 2.248 60.093 58.000 -0.258 0.000 1.226 32 F CB -1.365 37.267 39.000 -0.613 0.000 0.983 32 F HN 0.904 nan 8.300 nan 0.000 0.479 33 R N -0.021 120.370 120.500 -0.182 0.000 2.083 33 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 33 R C 2.239 178.468 176.300 -0.119 0.000 1.137 33 R CA 1.596 57.615 56.100 -0.134 0.000 0.951 33 R CB -0.546 29.703 30.300 -0.085 0.000 0.851 33 R HN 0.467 nan 8.270 nan 0.000 0.434 34 K N 0.588 120.935 120.400 -0.087 0.000 2.025 34 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 34 K C 2.216 178.758 176.600 -0.096 0.000 1.049 34 K CA 1.172 57.417 56.287 -0.070 0.000 0.933 34 K CB -0.384 32.099 32.500 -0.027 0.000 0.714 34 K HN 0.133 nan 8.250 nan 0.000 0.438 35 A N 2.164 124.939 122.820 -0.075 0.000 1.873 35 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 35 A C 2.318 179.813 177.584 -0.148 0.000 1.193 35 A CA 2.141 54.153 52.037 -0.042 0.000 0.629 35 A CB -0.658 18.335 19.000 -0.012 0.000 0.826 35 A HN 0.361 nan 8.150 nan 0.000 0.447 36 R N -0.197 120.158 120.500 -0.243 0.000 2.103 36 R HA -0.230 4.110 4.340 -0.000 0.000 0.234 36 R C 2.058 177.958 176.300 -0.666 0.000 1.132 36 R CA 2.146 57.963 56.100 -0.472 0.000 0.925 36 R CB -0.578 29.425 30.300 -0.495 0.000 0.842 36 R HN 0.633 nan 8.270 nan 0.000 0.430 37 E N -0.691 119.233 120.200 -0.460 0.000 2.169 37 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 37 E C 1.885 178.356 176.600 -0.216 0.000 1.016 37 E CA 2.275 58.512 56.400 -0.272 0.000 0.817 37 E CB -0.089 29.550 29.700 -0.101 0.000 0.736 37 E HN 0.525 nan 8.360 nan 0.000 0.462 38 T N 0.951 115.359 114.554 -0.243 0.000 2.701 38 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 38 T C 1.925 176.476 174.700 -0.248 0.000 1.040 38 T CA 0.828 62.760 62.100 -0.279 0.000 1.147 38 T CB -0.230 68.387 68.868 -0.418 0.000 0.865 38 T HN 0.107 nan 8.240 nan 0.000 0.426 39 L N -0.036 121.070 121.223 -0.195 0.000 2.081 39 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 39 L C 2.378 179.250 176.870 0.002 0.000 1.080 39 L CA 1.528 56.330 54.840 -0.062 0.000 0.754 39 L CB -0.766 41.263 42.059 -0.050 0.000 0.893 39 L HN 0.295 nan 8.230 nan 0.000 0.433 40 F N -0.052 119.844 119.950 -0.091 0.000 2.095 40 F HA -0.319 4.208 4.527 -0.000 0.000 0.298 40 F C 2.718 178.403 175.800 -0.192 0.000 1.104 40 F CA 0.605 58.536 58.000 -0.115 0.000 1.232 40 F CB -0.345 38.589 39.000 -0.110 0.000 0.987 40 F HN 0.111 nan 8.300 nan 0.000 0.475 41 A N 0.298 123.081 122.820 -0.061 0.000 1.865 41 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 41 A C 2.336 179.620 177.584 -0.500 0.000 1.191 41 A CA 1.843 53.643 52.037 -0.395 0.000 0.623 41 A CB -1.318 17.433 19.000 -0.416 0.000 0.826 41 A HN 0.353 nan 8.150 nan 0.000 0.444 42 A N -0.531 122.165 122.820 -0.206 0.000 1.940 42 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 42 A C 2.426 180.034 177.584 0.039 0.000 1.176 42 A CA 2.135 54.171 52.037 -0.001 0.000 0.631 42 A CB -1.483 17.573 19.000 0.093 0.000 0.814 42 A HN 0.799 nan 8.150 nan 0.000 0.446 43 G N 0.015 108.829 108.800 0.023 0.000 2.459 43 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 43 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 43 G C 1.413 176.341 174.900 0.046 0.000 1.183 43 G CA 1.108 46.242 45.100 0.057 0.000 0.776 43 G HN 0.556 nan 8.290 nan 0.000 0.552 44 N N -0.340 118.339 118.700 -0.034 0.000 2.270 44 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 44 N C 1.889 177.445 175.510 0.077 0.000 1.016 44 N CA 0.544 53.595 53.050 0.001 0.000 0.870 44 N CB -0.374 38.067 38.487 -0.077 0.000 0.979 44 N HN 0.579 nan 8.380 nan 0.000 0.431 45 Y N 1.451 121.685 120.300 -0.112 0.000 2.097 45 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 45 Y C 2.545 178.229 175.900 -0.361 0.000 1.152 45 Y CA 0.722 58.605 58.100 -0.362 0.000 1.136 45 Y CB -0.091 38.236 38.460 -0.223 0.000 0.975 45 Y HN 0.071 nan 8.280 nan 0.000 0.498 46 A N 0.227 123.114 122.820 0.111 0.000 1.834 46 A HA -0.330 3.990 4.320 -0.000 0.000 0.216 46 A C 1.956 179.622 177.584 0.135 0.000 1.203 46 A CA 1.908 54.027 52.037 0.137 0.000 0.621 46 A CB -1.735 17.355 19.000 0.150 0.000 0.841 46 A HN 0.628 nan 8.150 nan 0.000 0.446 47 Y N 0.627 120.948 120.300 0.034 0.000 2.096 47 Y HA -0.298 4.252 4.550 -0.000 0.000 0.278 47 Y C 2.518 178.442 175.900 0.040 0.000 1.192 47 Y CA 2.313 60.433 58.100 0.034 0.000 1.143 47 Y CB -0.438 38.032 38.460 0.017 0.000 0.963 47 Y HN 0.306 nan 8.280 nan 0.000 0.505 48 A N -1.500 121.395 122.820 0.125 0.000 2.067 48 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 48 A C 1.600 179.245 177.584 0.102 0.000 1.156 48 A CA 1.252 53.320 52.037 0.052 0.000 0.683 48 A CB -0.730 18.355 19.000 0.141 0.000 0.808 48 A HN 0.634 nan 8.150 nan 0.000 0.455 49 H N -0.153 118.931 119.070 0.025 0.000 2.535 49 H HA 0.125 4.681 4.556 -0.000 0.000 0.273 49 H C 2.033 177.346 175.328 -0.024 0.000 0.983 49 H CA 0.723 56.770 56.048 -0.002 0.000 1.238 49 H CB -0.023 29.749 29.762 0.017 0.000 1.412 49 H HN 0.494 nan 8.280 nan 0.000 0.562 50 R N 0.495 121.034 120.500 0.065 0.000 2.093 50 R HA -0.004 4.336 4.340 -0.000 0.000 0.224 50 R C 1.866 178.143 176.300 -0.039 0.000 1.101 50 R CA 0.559 56.661 56.100 0.003 0.000 0.979 50 R CB 0.167 30.442 30.300 -0.042 0.000 0.877 50 R HN 0.187 nan 8.270 nan 0.000 0.441 51 K N 0.652 120.993 120.400 -0.098 0.000 2.211 51 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 51 K C 2.024 178.606 176.600 -0.030 0.000 1.050 51 K CA 1.056 57.286 56.287 -0.095 0.000 0.945 51 K CB 0.029 32.438 32.500 -0.152 0.000 0.732 51 K HN 0.243 nan 8.250 nan 0.000 0.451 52 R N 0.185 120.686 120.500 0.001 0.000 2.105 52 R HA 0.079 4.419 4.340 -0.000 0.000 0.214 52 R C 2.311 178.598 176.300 -0.022 0.000 1.091 52 R CA -0.037 56.055 56.100 -0.012 0.000 1.007 52 R CB -0.237 30.053 30.300 -0.016 0.000 0.912 52 R HN 0.030 nan 8.270 nan 0.000 0.450 53 R N 2.255 122.757 120.500 0.004 0.000 2.174 53 R HA -0.217 4.123 4.340 -0.000 0.000 0.253 53 R C 1.382 177.750 176.300 0.114 0.000 1.165 53 R CA 1.786 57.921 56.100 0.059 0.000 0.984 53 R CB -0.040 30.311 30.300 0.085 0.000 0.873 53 R HN 0.197 nan 8.270 nan 0.000 0.456 54 K N 0.009 120.434 120.400 0.041 0.000 2.001 54 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 54 K C 2.033 178.631 176.600 -0.004 0.000 1.048 54 K CA 1.817 58.119 56.287 0.025 0.000 0.932 54 K CB -0.224 32.284 32.500 0.012 0.000 0.715 54 K HN 0.315 nan 8.250 nan 0.000 0.437 55 R N 0.646 121.132 120.500 -0.023 0.000 2.313 55 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 55 R C 0.704 176.934 176.300 -0.117 0.000 0.958 55 R CA 0.920 56.989 56.100 -0.051 0.000 1.047 55 R CB 0.005 30.286 30.300 -0.032 0.000 0.955 55 R HN 0.130 nan 8.270 nan 0.000 0.481 56 D N 0.869 121.191 120.400 -0.129 0.000 2.123 56 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 56 D C 1.343 177.376 176.300 -0.445 0.000 0.976 56 D CA 1.151 54.996 54.000 -0.258 0.000 0.831 56 D CB -0.056 40.585 40.800 -0.265 0.000 0.974 56 D HN 0.218 nan 8.370 nan 0.000 0.469 57 F N 1.103 120.729 119.950 -0.541 0.000 2.293 57 F HA 0.084 4.611 4.527 -0.000 0.000 0.297 57 F C 2.539 177.602 175.800 -1.228 0.000 1.089 57 F CA 0.400 57.778 58.000 -1.036 0.000 1.377 57 F CB -0.114 38.044 39.000 -1.404 0.000 1.051 57 F HN -0.237 nan 8.300 nan 0.000 0.511 58 R N 0.063 120.248 120.500 -0.525 0.000 2.103 58 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 58 R C 2.376 178.636 176.300 -0.068 0.000 1.142 58 R CA 1.807 57.862 56.100 -0.075 0.000 0.960 58 R CB -0.429 29.900 30.300 0.049 0.000 0.858 58 R HN 0.233 nan 8.270 nan 0.000 0.439 59 R N 0.910 121.303 120.500 -0.178 0.000 2.066 59 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 59 R C 2.318 178.512 176.300 -0.176 0.000 1.131 59 R CA 1.176 57.179 56.100 -0.162 0.000 0.955 59 R CB -0.376 29.817 30.300 -0.178 0.000 0.851 59 R HN 0.236 nan 8.270 nan 0.000 0.432 60 L N 0.395 121.438 121.223 -0.301 0.000 2.013 60 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 60 L C 1.950 178.799 176.870 -0.035 0.000 1.073 60 L CA 1.899 56.587 54.840 -0.253 0.000 0.753 60 L CB -0.730 41.068 42.059 -0.435 0.000 0.890 60 L HN 0.388 nan 8.230 nan 0.000 0.432 61 W N 0.540 121.841 121.300 0.002 0.000 2.309 61 W HA -0.206 4.454 4.660 0.000 0.000 0.326 61 W C 2.662 179.167 176.519 -0.023 0.000 1.222 61 W CA 0.704 58.058 57.345 0.014 0.000 1.237 61 W CB -1.496 28.004 29.460 0.066 0.000 1.180 61 W HN 0.128 nan 8.180 nan 0.000 0.456 62 I N 0.280 120.998 120.570 0.248 0.000 2.203 62 I HA -0.465 3.705 4.170 -0.000 0.000 0.237 62 I C 2.257 178.342 176.117 -0.054 0.000 0.993 62 I CA 2.599 63.907 61.300 0.013 0.000 1.277 62 I CB -1.425 36.416 38.000 -0.264 0.000 0.984 62 I HN -0.202 nan 8.210 nan 0.000 0.402 63 V N 0.485 120.352 119.914 -0.077 0.000 2.220 63 V HA -0.379 3.741 4.120 -0.000 0.000 0.250 63 V C 2.518 178.591 176.094 -0.035 0.000 1.056 63 V CA 2.448 64.705 62.300 -0.071 0.000 1.016 63 V CB -0.904 30.874 31.823 -0.076 0.000 0.639 63 V HN 0.393 nan 8.190 nan 0.000 0.446 64 R N -0.610 119.883 120.500 -0.012 0.000 2.119 64 R HA -0.187 4.153 4.340 -0.000 0.000 0.246 64 R C 2.156 178.399 176.300 -0.095 0.000 1.146 64 R CA 1.993 58.072 56.100 -0.035 0.000 0.962 64 R CB -0.560 29.742 30.300 0.004 0.000 0.863 64 R HN 0.499 nan 8.270 nan 0.000 0.442 65 I N 0.576 121.110 120.570 -0.060 0.000 2.060 65 I HA -0.329 3.841 4.170 -0.000 0.000 0.233 65 I C 2.277 178.367 176.117 -0.046 0.000 1.054 65 I CA 1.519 62.746 61.300 -0.122 0.000 1.318 65 I CB -0.630 37.431 38.000 0.101 0.000 1.054 65 I HN 0.295 nan 8.210 nan 0.000 0.395 66 N N 0.436 119.193 118.700 0.095 0.000 2.242 66 N HA -0.273 4.467 4.740 -0.000 0.000 0.193 66 N C 1.707 177.229 175.510 0.020 0.000 1.000 66 N CA 1.099 54.210 53.050 0.102 0.000 0.885 66 N CB 0.058 38.596 38.487 0.085 0.000 0.988 66 N HN 0.437 nan 8.380 nan 0.000 0.444 67 A N 0.805 123.612 122.820 -0.021 0.000 1.825 67 A HA 0.024 4.344 4.320 -0.000 0.000 0.214 67 A C 2.375 179.937 177.584 -0.037 0.000 1.206 67 A CA 1.709 53.726 52.037 -0.032 0.000 0.609 67 A CB -1.253 17.718 19.000 -0.048 0.000 0.851 67 A HN 0.434 nan 8.150 nan 0.000 0.445 68 A N -1.067 121.708 122.820 -0.075 0.000 1.865 68 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 68 A C 2.406 180.007 177.584 0.028 0.000 1.191 68 A CA 1.855 53.861 52.037 -0.051 0.000 0.623 68 A CB -1.590 17.314 19.000 -0.160 0.000 0.826 68 A HN 0.896 nan 8.150 nan 0.000 0.444 69 C N -0.752 118.618 119.300 0.117 0.000 2.382 69 C HA -0.227 4.233 4.460 -0.000 0.000 0.274 69 C C 2.869 177.836 174.990 -0.038 0.000 1.180 69 C CA 1.916 60.918 59.018 -0.027 0.000 1.799 69 C CB -1.464 26.172 27.740 -0.173 0.000 2.094 69 C HN 0.662 nan 8.230 nan 0.000 0.468 70 R N -0.284 120.217 120.500 0.000 0.000 2.075 70 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 70 R C 2.443 178.764 176.300 0.034 0.000 1.126 70 R CA 1.644 57.760 56.100 0.027 0.000 0.963 70 R CB -0.358 29.959 30.300 0.028 0.000 0.858 70 R HN 0.673 nan 8.270 nan 0.000 0.435 71 Q N -0.633 119.172 119.800 0.008 0.000 2.173 71 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 71 Q C 0.578 176.684 176.000 0.176 0.000 0.989 71 Q CA 1.650 57.483 55.803 0.051 0.000 0.872 71 Q CB -0.160 28.579 28.738 0.002 0.000 0.909 71 Q HN 0.642 nan 8.270 nan 0.000 0.420 72 H N -1.436 117.646 119.070 0.021 0.000 2.770 72 H HA 0.208 4.764 4.556 -0.000 0.000 0.315 72 H C 0.926 176.257 175.328 0.006 0.000 1.127 72 H CA -0.265 55.782 56.048 -0.002 0.000 1.155 72 H CB 0.150 29.884 29.762 -0.047 0.000 1.397 72 H HN 0.500 nan 8.280 nan 0.000 0.538 73 G N 0.949 109.826 108.800 0.128 0.000 2.234 73 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 73 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 73 G C 0.028 174.975 174.900 0.079 0.000 0.987 73 G CA 0.623 45.773 45.100 0.084 0.000 0.625 73 G HN 0.332 nan 8.290 nan 0.000 0.532 74 L N -1.075 120.203 121.223 0.090 0.000 2.327 74 L HA 0.907 5.247 4.340 -0.000 0.000 0.258 74 L C -0.433 176.497 176.870 0.099 0.000 1.024 74 L CA -2.274 52.624 54.840 0.098 0.000 0.825 74 L CB 0.325 42.459 42.059 0.125 0.000 1.386 74 L HN 0.281 nan 8.230 nan 0.000 0.417 75 N N -0.592 118.179 118.700 0.118 0.000 2.495 75 N HA 0.191 4.931 4.740 -0.000 0.000 0.280 75 N C 0.775 176.412 175.510 0.211 0.000 1.168 75 N CA -0.503 52.632 53.050 0.142 0.000 0.978 75 N CB 0.287 38.850 38.487 0.128 0.000 1.191 75 N HN 0.778 nan 8.380 nan 0.000 0.497 76 Y N 1.366 121.724 120.300 0.098 0.000 2.102 76 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 76 Y C 1.934 177.964 175.900 0.216 0.000 1.178 76 Y CA 2.465 60.658 58.100 0.155 0.000 1.146 76 Y CB -0.406 38.115 38.460 0.102 0.000 0.968 76 Y HN 0.590 nan 8.280 nan 0.000 0.504 77 S N -0.307 115.600 115.700 0.345 0.000 2.414 77 S HA -0.341 4.129 4.470 -0.000 0.000 0.225 77 S C 2.052 176.724 174.600 0.121 0.000 1.041 77 S CA 2.817 61.151 58.200 0.222 0.000 1.114 77 S CB -1.275 62.029 63.200 0.172 0.000 1.064 77 S HN 0.787 nan 8.310 nan 0.000 0.420 78 T N 0.450 115.084 114.554 0.134 0.000 2.746 78 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 78 T C 1.586 176.358 174.700 0.120 0.000 1.039 78 T CA 1.487 63.668 62.100 0.135 0.000 1.142 78 T CB -0.896 68.044 68.868 0.121 0.000 0.866 78 T HN 0.331 nan 8.240 nan 0.000 0.444 79 F N 1.914 121.846 119.950 -0.029 0.000 2.120 79 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 79 F C 1.990 177.715 175.800 -0.125 0.000 1.095 79 F CA 1.112 59.068 58.000 -0.074 0.000 1.249 79 F CB -0.343 38.617 39.000 -0.066 0.000 0.995 79 F HN 0.034 nan 8.300 nan 0.000 0.480 80 I N 0.130 120.626 120.570 -0.123 0.000 2.353 80 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 80 I C 2.343 178.372 176.117 -0.148 0.000 1.119 80 I CA 1.617 62.771 61.300 -0.244 0.000 1.417 80 I CB -1.597 36.224 38.000 -0.299 0.000 1.078 80 I HN 0.293 nan 8.210 nan 0.000 0.421 81 H N 0.976 119.959 119.070 -0.144 0.000 2.456 81 H HA -0.074 4.482 4.556 -0.000 0.000 0.296 81 H C 2.089 177.333 175.328 -0.140 0.000 1.079 81 H CA 1.492 57.479 56.048 -0.101 0.000 1.322 81 H CB -0.351 29.381 29.762 -0.051 0.000 1.388 81 H HN 0.261 nan 8.280 nan 0.000 0.538 82 G N 0.462 109.107 108.800 -0.258 0.000 2.575 82 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 82 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 82 G C 1.411 176.093 174.900 -0.363 0.000 1.262 82 G CA 0.923 45.817 45.100 -0.342 0.000 0.807 82 G HN 0.369 nan 8.290 nan 0.000 0.567 83 L N 0.843 121.796 121.223 -0.449 0.000 2.270 83 L HA -0.077 4.263 4.340 -0.000 0.000 0.217 83 L C 2.521 179.257 176.870 -0.223 0.000 1.107 83 L CA 1.632 56.266 54.840 -0.344 0.000 0.772 83 L CB -0.659 41.171 42.059 -0.382 0.000 0.902 83 L HN 0.164 nan 8.230 nan 0.000 0.439 84 K N 0.291 120.561 120.400 -0.216 0.000 1.980 84 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 84 K C 2.074 178.576 176.600 -0.163 0.000 1.043 84 K CA 1.457 57.658 56.287 -0.142 0.000 0.938 84 K CB -0.156 32.298 32.500 -0.077 0.000 0.724 84 K HN 0.095 nan 8.250 nan 0.000 0.438 85 K N -0.236 120.005 120.400 -0.265 0.000 2.147 85 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 85 K C 1.953 178.454 176.600 -0.165 0.000 1.049 85 K CA 1.092 57.239 56.287 -0.233 0.000 0.936 85 K CB -0.134 32.160 32.500 -0.343 0.000 0.722 85 K HN 0.242 nan 8.250 nan 0.000 0.446 86 A N 0.249 122.963 122.820 -0.177 0.000 1.969 86 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 86 A C 1.719 179.242 177.584 -0.102 0.000 1.169 86 A CA 1.637 53.592 52.037 -0.137 0.000 0.635 86 A CB -0.552 18.354 19.000 -0.156 0.000 0.810 86 A HN 0.451 nan 8.150 nan 0.000 0.445 87 G N -0.653 108.087 108.800 -0.100 0.000 2.176 87 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 87 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 87 G C 0.652 175.513 174.900 -0.064 0.000 0.979 87 G CA 0.395 45.453 45.100 -0.070 0.000 0.641 87 G HN 1.408 nan 8.290 nan 0.000 0.530 88 I N -1.073 119.448 120.570 -0.083 0.000 3.699 88 I HA 0.478 4.648 4.170 -0.000 0.000 0.306 88 I C 0.626 176.704 176.117 -0.065 0.000 1.320 88 I CA -0.105 61.153 61.300 -0.071 0.000 1.220 88 I CB 0.030 37.978 38.000 -0.086 0.000 1.075 88 I HN 0.194 nan 8.210 nan 0.000 0.437 89 E N 1.403 121.568 120.200 -0.058 0.000 1.833 89 E HA 0.134 4.484 4.350 -0.000 0.000 0.258 89 E C -0.063 176.523 176.600 -0.023 0.000 1.257 89 E CA -0.140 56.236 56.400 -0.041 0.000 1.003 89 E CB 0.436 30.117 29.700 -0.032 0.000 1.068 89 E HN 0.537 nan 8.360 nan 0.000 0.422 90 V N 2.805 122.708 119.914 -0.018 0.000 5.259 90 V HA -0.056 4.064 4.120 -0.000 0.000 0.124 90 V C 1.350 177.441 176.094 -0.005 0.000 0.982 90 V CA 0.283 62.576 62.300 -0.012 0.000 1.320 90 V CB -0.527 31.290 31.823 -0.011 0.000 2.066 90 V HN 0.695 nan 8.190 nan 0.000 0.512 91 D N 1.708 122.114 120.400 0.009 0.000 4.980 91 D HA -0.335 4.305 4.640 -0.000 0.000 0.418 91 D C 0.952 177.232 176.300 -0.034 0.000 1.658 91 D CA 2.691 56.703 54.000 0.021 0.000 1.165 91 D CB -0.384 40.480 40.800 0.106 0.000 0.342 91 D HN 0.828 nan 8.370 nan 0.000 0.991 92 R N -1.524 118.969 120.500 -0.012 0.000 1.558 92 R HA -0.237 4.103 4.340 -0.000 0.000 0.397 92 R C 0.403 176.640 176.300 -0.106 0.000 1.289 92 R CA 1.102 57.178 56.100 -0.041 0.000 1.129 92 R CB -1.093 29.153 30.300 -0.090 0.000 3.317 92 R HN 0.194 nan 8.270 nan 0.000 0.487 93 K N 2.983 123.393 120.400 0.016 0.000 2.206 93 K HA -0.332 3.988 4.320 -0.000 0.000 0.211 93 K C 1.619 177.914 176.600 -0.509 0.000 1.047 93 K CA 2.504 58.812 56.287 0.035 0.000 0.933 93 K CB -0.458 32.265 32.500 0.372 0.000 0.721 93 K HN 0.712 nan 8.250 nan 0.000 0.471 94 N N 0.636 118.690 118.700 -1.077 0.000 2.036 94 N HA -0.162 4.578 4.740 -0.000 0.000 0.195 94 N C 1.193 176.114 175.510 -0.980 0.000 1.037 94 N CA 1.600 53.455 53.050 -1.991 0.000 0.855 94 N CB -0.244 37.448 38.487 -1.324 0.000 1.033 94 N HN 0.238 nan 8.380 nan 0.000 0.423 95 L N -0.101 120.815 121.223 -0.512 0.000 2.610 95 L HA 0.194 4.534 4.340 -0.000 0.000 0.232 95 L C 0.926 177.673 176.870 -0.204 0.000 1.149 95 L CA 0.154 54.823 54.840 -0.286 0.000 0.872 95 L CB -0.289 41.669 42.059 -0.170 0.000 0.992 95 L HN 0.175 nan 8.230 nan 0.000 0.447 96 A N 0.267 122.947 122.820 -0.233 0.000 2.916 96 A HA -0.011 4.309 4.320 -0.000 0.000 0.254 96 A C 1.171 178.607 177.584 -0.246 0.000 1.544 96 A CA 0.103 52.034 52.037 -0.177 0.000 1.224 96 A CB -0.658 18.275 19.000 -0.110 0.000 1.012 96 A HN 0.443 nan 8.150 nan 0.000 0.636 97 D N -0.719 119.559 120.400 -0.204 0.000 2.349 97 D HA -0.012 4.628 4.640 -0.000 0.000 0.214 97 D C 1.208 177.431 176.300 -0.128 0.000 1.063 97 D CA -0.004 53.906 54.000 -0.150 0.000 0.847 97 D CB -0.134 40.596 40.800 -0.116 0.000 0.933 97 D HN 0.486 nan 8.370 nan 0.000 0.513 98 L N 0.766 121.909 121.223 -0.133 0.000 2.072 98 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 98 L C 2.835 179.627 176.870 -0.130 0.000 1.079 98 L CA 1.136 55.938 54.840 -0.064 0.000 0.752 98 L CB -0.583 41.495 42.059 0.032 0.000 0.906 98 L HN 0.030 nan 8.230 nan 0.000 0.436 99 A N -0.197 122.383 122.820 -0.399 0.000 2.009 99 A HA -0.193 4.127 4.320 -0.000 0.000 0.222 99 A C 2.237 179.670 177.584 -0.251 0.000 1.175 99 A CA 2.311 53.971 52.037 -0.628 0.000 0.651 99 A CB -0.706 17.692 19.000 -1.005 0.000 0.815 99 A HN 0.283 nan 8.150 nan 0.000 0.459 100 V N -1.485 118.330 119.914 -0.165 0.000 2.795 100 V HA 0.101 4.221 4.120 -0.000 0.000 0.243 100 V C 1.022 177.093 176.094 -0.038 0.000 1.069 100 V CA 0.810 63.061 62.300 -0.082 0.000 1.089 100 V CB -0.299 31.488 31.823 -0.060 0.000 0.756 100 V HN 0.459 nan 8.190 nan 0.000 0.471 101 R N 0.926 121.406 120.500 -0.034 0.000 2.476 101 R HA 0.488 4.828 4.340 -0.000 0.000 0.305 101 R C -0.758 175.547 176.300 0.008 0.000 0.965 101 R CA -0.414 55.681 56.100 -0.007 0.000 0.867 101 R CB 1.495 31.790 30.300 -0.008 0.000 1.176 101 R HN 0.147 nan 8.270 nan 0.000 0.447 102 E N 1.078 121.295 120.200 0.029 0.000 2.399 102 E HA -0.093 4.257 4.350 -0.000 0.000 0.273 102 E C -2.028 174.629 176.600 0.096 0.000 1.059 102 E CA 0.162 56.594 56.400 0.052 0.000 0.789 102 E CB -1.228 28.499 29.700 0.045 0.000 1.327 102 E HN 0.557 nan 8.360 nan 0.000 0.398 103 P HA -0.244 nan 4.420 nan 0.000 0.217 103 P C 1.263 178.695 177.300 0.220 0.000 1.148 103 P CA 1.586 64.792 63.100 0.177 0.000 0.828 103 P CB 0.278 32.060 31.700 0.137 0.000 0.783 104 Q N 0.343 120.229 119.800 0.144 0.000 2.030 104 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 104 Q C 2.370 178.443 176.000 0.121 0.000 0.986 104 Q CA 1.599 57.470 55.803 0.115 0.000 0.843 104 Q CB -2.084 26.695 28.738 0.070 0.000 0.904 104 Q HN 0.133 nan 8.270 nan 0.000 0.420 105 V N 0.537 120.524 119.914 0.122 0.000 2.287 105 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 105 V C 1.996 178.199 176.094 0.180 0.000 1.053 105 V CA 1.946 64.318 62.300 0.120 0.000 1.027 105 V CB -0.808 31.079 31.823 0.107 0.000 0.646 105 V HN 0.278 nan 8.190 nan 0.000 0.447 106 F N 1.770 121.768 119.950 0.079 0.000 2.102 106 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 106 F C 2.341 178.246 175.800 0.176 0.000 1.105 106 F CA 1.165 59.227 58.000 0.102 0.000 1.239 106 F CB -0.846 38.174 39.000 0.033 0.000 0.991 106 F HN 0.071 nan 8.300 nan 0.000 0.474 107 A N 0.053 122.960 122.820 0.145 0.000 1.892 107 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 107 A C 2.286 179.873 177.584 0.004 0.000 1.188 107 A CA 1.904 54.033 52.037 0.153 0.000 0.631 107 A CB -0.995 18.118 19.000 0.189 0.000 0.822 107 A HN 0.480 nan 8.150 nan 0.000 0.447 108 E N -0.416 119.797 120.200 0.021 0.000 2.153 108 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 108 E C 1.947 178.538 176.600 -0.016 0.000 0.988 108 E CA 0.924 57.323 56.400 -0.001 0.000 0.811 108 E CB -0.179 29.532 29.700 0.018 0.000 0.746 108 E HN 0.677 nan 8.360 nan 0.000 0.466 109 L N -0.042 121.177 121.223 -0.006 0.000 2.217 109 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 109 L C 2.392 179.233 176.870 -0.048 0.000 1.107 109 L CA 0.266 55.098 54.840 -0.013 0.000 0.783 109 L CB -0.063 42.050 42.059 0.090 0.000 0.919 109 L HN -0.013 nan 8.230 nan 0.000 0.442 110 V N -0.488 119.399 119.914 -0.045 0.000 2.307 110 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 110 V C 2.483 178.566 176.094 -0.019 0.000 1.045 110 V CA 1.512 63.831 62.300 0.031 0.000 1.024 110 V CB -0.506 31.329 31.823 0.021 0.000 0.651 110 V HN 0.416 nan 8.190 nan 0.000 0.449 111 E N 0.310 120.486 120.200 -0.041 0.000 2.033 111 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 111 E C 2.357 178.920 176.600 -0.062 0.000 1.011 111 E CA 1.119 57.490 56.400 -0.050 0.000 0.815 111 E CB -0.574 29.094 29.700 -0.052 0.000 0.755 111 E HN 0.385 nan 8.360 nan 0.000 0.451 112 R N 0.583 121.041 120.500 -0.071 0.000 2.119 112 R HA -0.145 4.195 4.340 -0.000 0.000 0.246 112 R C 2.243 178.468 176.300 -0.126 0.000 1.146 112 R CA 1.438 57.485 56.100 -0.089 0.000 0.962 112 R CB -0.956 29.290 30.300 -0.089 0.000 0.863 112 R HN 0.255 nan 8.270 nan 0.000 0.442 113 A N 2.296 125.015 122.820 -0.169 0.000 1.835 113 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 113 A C 1.953 179.446 177.584 -0.152 0.000 1.199 113 A CA 2.076 53.969 52.037 -0.240 0.000 0.615 113 A CB -0.499 18.266 19.000 -0.393 0.000 0.838 113 A HN 0.437 nan 8.150 nan 0.000 0.444 114 K N -0.066 120.284 120.400 -0.083 0.000 2.442 114 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 114 K C 1.802 178.371 176.600 -0.052 0.000 1.042 114 K CA 1.030 57.290 56.287 -0.045 0.000 0.958 114 K CB -0.339 32.157 32.500 -0.007 0.000 0.766 114 K HN 0.346 nan 8.250 nan 0.000 0.474 115 A N 2.199 124.978 122.820 -0.067 0.000 1.855 115 A HA 0.131 4.451 4.320 -0.000 0.000 0.213 115 A C 2.486 180.028 177.584 -0.070 0.000 1.195 115 A CA 1.178 53.179 52.037 -0.060 0.000 0.610 115 A CB -0.662 18.302 19.000 -0.061 0.000 0.837 115 A HN 0.377 nan 8.150 nan 0.000 0.444 116 A N -1.292 121.470 122.820 -0.097 0.000 2.125 116 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 116 A C 1.933 179.447 177.584 -0.115 0.000 1.156 116 A CA 1.626 53.597 52.037 -0.110 0.000 0.671 116 A CB -0.342 18.570 19.000 -0.145 0.000 0.794 116 A HN 0.626 nan 8.150 nan 0.000 0.459 117 Q N -0.979 118.759 119.800 -0.103 0.000 2.194 117 Q HA 0.274 4.614 4.340 -0.000 0.000 0.214 117 Q C 0.675 176.656 176.000 -0.030 0.000 0.838 117 Q CA 0.169 55.927 55.803 -0.075 0.000 0.972 117 Q CB 0.358 29.054 28.738 -0.070 0.000 1.131 117 Q HN 0.576 nan 8.270 nan 0.000 0.498 118 G N 0.000 108.779 108.800 -0.035 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925