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 3fin_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 K N 0.962 121.321 120.400 -0.068 0.000 2.137 2 K HA 0.977 5.297 4.320 -0.000 0.000 0.251 2 K C -1.368 174.965 176.600 -0.446 0.000 1.048 2 K CA -0.665 55.496 56.287 -0.210 0.000 0.873 2 K CB 1.896 34.315 32.500 -0.134 0.000 1.442 2 K HN 0.727 nan 8.250 nan 0.000 0.467 3 T N -0.152 113.817 114.554 -0.975 0.000 2.770 3 T HA 0.463 4.813 4.350 -0.000 0.000 0.323 3 T C -1.924 171.888 174.700 -1.479 0.000 1.683 3 T CA -0.911 60.536 62.100 -1.090 0.000 1.024 3 T CB 0.663 69.290 68.868 -0.400 0.000 1.557 3 T HN 0.511 nan 8.240 nan 0.000 0.494 4 Y N -0.736 119.564 120.300 0.000 0.000 2.583 4 Y HA 0.557 5.107 4.550 -0.000 0.000 0.303 4 Y C -0.866 175.035 175.900 0.003 0.000 1.108 4 Y CA -1.140 56.964 58.100 0.006 0.000 1.252 4 Y CB -0.366 38.103 38.460 0.014 0.000 1.114 4 Y HN 0.383 nan 8.280 nan 0.000 0.594 5 V N 3.135 123.090 119.914 0.067 0.000 2.715 5 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 5 V C -1.917 174.200 176.094 0.039 0.000 1.054 5 V CA -1.497 60.833 62.300 0.051 0.000 0.928 5 V CB 2.426 34.258 31.823 0.015 0.000 1.007 5 V HN 0.476 nan 8.190 nan 0.000 0.437 6 P HA 0.572 nan 4.420 nan 0.000 0.299 6 P C -0.921 176.392 177.300 0.022 0.000 1.323 6 P CA -0.764 62.356 63.100 0.035 0.000 0.896 6 P CB 2.027 33.754 31.700 0.046 0.000 1.081 7 K N 0.549 120.962 120.400 0.022 0.000 2.583 7 K HA 0.204 4.524 4.320 -0.000 0.000 0.266 7 K C 0.462 177.075 176.600 0.022 0.000 1.037 7 K CA -0.656 55.641 56.287 0.017 0.000 0.996 7 K CB 0.237 32.746 32.500 0.015 0.000 1.307 7 K HN 0.429 nan 8.250 nan 0.000 0.502 8 Q N 1.480 121.293 119.800 0.021 0.000 2.276 8 Q HA 0.046 4.386 4.340 -0.000 0.000 0.267 8 Q C -0.003 176.016 176.000 0.033 0.000 1.135 8 Q CA -0.382 55.437 55.803 0.027 0.000 0.910 8 Q CB 0.147 28.899 28.738 0.024 0.000 1.271 8 Q HN 0.239 nan 8.270 nan 0.000 0.417 9 V N 1.825 121.764 119.914 0.041 0.000 3.815 9 V HA 0.124 4.244 4.120 -0.000 0.000 0.269 9 V C 0.172 176.297 176.094 0.052 0.000 0.928 9 V CA -0.325 62.003 62.300 0.048 0.000 0.912 9 V CB 0.598 32.456 31.823 0.057 0.000 1.227 9 V HN 0.672 nan 8.190 nan 0.000 0.404 10 E N 0.919 121.155 120.200 0.061 0.000 2.343 10 E HA 0.377 4.727 4.350 -0.000 0.000 0.260 10 E C -2.696 173.954 176.600 0.084 0.000 0.908 10 E CA -1.868 54.570 56.400 0.064 0.000 0.814 10 E CB 1.087 30.820 29.700 0.055 0.000 1.302 10 E HN 0.514 nan 8.360 nan 0.000 0.408 11 P HA -0.097 nan 4.420 nan 0.000 0.251 11 P C -0.597 176.794 177.300 0.151 0.000 1.154 11 P CA 0.197 63.344 63.100 0.079 0.000 0.805 11 P CB 0.178 31.843 31.700 -0.058 0.000 0.759 12 R N 3.995 124.609 120.500 0.189 0.000 2.287 12 R HA 0.186 4.526 4.340 -0.000 0.000 0.327 12 R C 0.146 176.642 176.300 0.326 0.000 1.109 12 R CA -0.685 55.568 56.100 0.255 0.000 1.013 12 R CB 0.009 30.412 30.300 0.172 0.000 1.126 12 R HN 0.271 nan 8.270 nan 0.000 0.503 13 W N 2.795 124.134 121.300 0.066 0.000 1.625 13 W HA 0.149 4.809 4.660 -0.000 0.000 0.324 13 W C 0.066 176.641 176.519 0.093 0.000 1.397 13 W CA 0.132 57.553 57.345 0.127 0.000 1.629 13 W CB 0.038 29.554 29.460 0.093 0.000 1.463 13 W HN 0.108 nan 8.180 nan 0.000 0.762 14 V N 1.589 121.745 119.914 0.403 0.000 2.903 14 V HA 0.154 4.274 4.120 -0.000 0.000 0.289 14 V C -1.143 175.053 176.094 0.169 0.000 1.355 14 V CA -1.171 61.250 62.300 0.202 0.000 0.953 14 V CB 1.683 33.572 31.823 0.111 0.000 1.102 14 V HN 0.413 nan 8.190 nan 0.000 0.435 15 L N 6.274 127.541 121.223 0.073 0.000 2.309 15 L HA 0.804 5.144 4.340 -0.000 0.000 0.282 15 L C -0.856 176.003 176.870 -0.018 0.000 1.036 15 L CA -0.179 54.654 54.840 -0.013 0.000 0.806 15 L CB 1.363 43.332 42.059 -0.150 0.000 1.220 15 L HN 0.837 nan 8.230 nan 0.000 0.429 16 I N 4.300 124.858 120.570 -0.020 0.000 2.882 16 I HA 0.411 4.581 4.170 -0.000 0.000 0.298 16 I C -2.258 173.854 176.117 -0.008 0.000 1.462 16 I CA -0.339 60.953 61.300 -0.014 0.000 1.000 16 I CB 2.372 40.367 38.000 -0.009 0.000 1.340 16 I HN 0.760 nan 8.210 nan 0.000 0.462 17 D N 5.426 125.822 120.400 -0.006 0.000 2.633 17 D HA 0.378 5.018 4.640 -0.000 0.000 0.198 17 D C -1.773 174.528 176.300 0.002 0.000 1.273 17 D CA -0.171 53.831 54.000 0.002 0.000 0.830 17 D CB 2.079 42.886 40.800 0.011 0.000 1.771 17 D HN 0.693 nan 8.370 nan 0.000 0.547 18 A N 3.749 126.571 122.820 0.002 0.000 3.253 18 A HA 0.342 4.662 4.320 -0.000 0.000 0.290 18 A C 0.660 178.248 177.584 0.006 0.000 0.950 18 A CA -0.411 51.627 52.037 0.002 0.000 0.986 18 A CB 0.213 19.212 19.000 -0.001 0.000 1.104 18 A HN 0.483 nan 8.150 nan 0.000 0.481 19 E N -0.427 119.779 120.200 0.010 0.000 2.492 19 E HA -0.078 4.272 4.350 -0.000 0.000 0.204 19 E C 1.165 177.771 176.600 0.011 0.000 1.073 19 E CA 1.258 57.665 56.400 0.013 0.000 0.887 19 E CB -0.668 29.041 29.700 0.016 0.000 0.813 19 E HN 0.434 nan 8.360 nan 0.000 0.562 20 G N -0.254 108.552 108.800 0.009 0.000 3.042 20 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.212 20 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.212 20 G C 0.322 175.226 174.900 0.007 0.000 1.166 20 G CA -0.425 44.680 45.100 0.008 0.000 0.767 20 G HN -0.046 nan 8.290 nan 0.000 0.546 21 K N 0.545 120.949 120.400 0.008 0.000 2.177 21 K HA 0.436 4.756 4.320 -0.000 0.000 0.238 21 K C -0.319 176.288 176.600 0.011 0.000 1.015 21 K CA -0.333 55.958 56.287 0.007 0.000 0.922 21 K CB 0.577 33.080 32.500 0.004 0.000 1.127 21 K HN -0.060 nan 8.250 nan 0.000 0.469 22 T N 1.814 116.375 114.554 0.012 0.000 2.743 22 T HA 0.287 4.637 4.350 -0.000 0.000 0.293 22 T C 0.617 175.329 174.700 0.020 0.000 0.945 22 T CA -0.824 61.287 62.100 0.017 0.000 1.030 22 T CB 0.021 68.898 68.868 0.015 0.000 0.912 22 T HN 0.469 nan 8.240 nan 0.000 0.483 23 L N 1.479 122.719 121.223 0.029 0.000 2.506 23 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 23 L C 1.063 177.953 176.870 0.033 0.000 1.228 23 L CA 0.300 55.161 54.840 0.034 0.000 0.850 23 L CB -0.395 41.695 42.059 0.052 0.000 1.110 23 L HN 0.847 nan 8.230 nan 0.000 0.496 24 G N 2.207 111.024 108.800 0.029 0.000 4.391 24 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.210 24 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.210 24 G C 1.161 176.068 174.900 0.011 0.000 1.547 24 G CA 0.166 45.279 45.100 0.023 0.000 1.103 24 G HN 0.649 nan 8.290 nan 0.000 0.637 25 R N 0.556 121.061 120.500 0.010 0.000 2.170 25 R HA -0.015 4.325 4.340 -0.000 0.000 0.242 25 R C 2.562 178.861 176.300 -0.001 0.000 1.145 25 R CA 1.989 58.091 56.100 0.003 0.000 0.984 25 R CB -0.591 29.711 30.300 0.004 0.000 0.869 25 R HN 0.622 nan 8.270 nan 0.000 0.455 26 L N -0.438 120.786 121.223 0.002 0.000 2.187 26 L HA 0.196 4.536 4.340 -0.000 0.000 0.197 26 L C 2.199 179.065 176.870 -0.007 0.000 1.090 26 L CA 1.873 56.711 54.840 -0.004 0.000 0.781 26 L CB -1.121 40.938 42.059 0.000 0.000 0.956 26 L HN 0.035 nan 8.230 nan 0.000 0.463 27 A N -0.517 122.305 122.820 0.003 0.000 1.923 27 A HA -0.399 3.921 4.320 -0.000 0.000 0.222 27 A C 2.426 180.009 177.584 -0.001 0.000 1.258 27 A CA 3.359 55.400 52.037 0.006 0.000 0.670 27 A CB -1.815 17.201 19.000 0.026 0.000 0.834 27 A HN 0.682 nan 8.150 nan 0.000 0.470 28 T N -0.879 113.674 114.554 -0.001 0.000 2.516 28 T HA -0.280 4.070 4.350 -0.000 0.000 0.261 28 T C 1.861 176.548 174.700 -0.022 0.000 1.130 28 T CA 2.385 64.480 62.100 -0.008 0.000 1.193 28 T CB -0.451 68.411 68.868 -0.009 0.000 0.864 28 T HN 0.604 nan 8.240 nan 0.000 0.410 29 K N 0.383 120.765 120.400 -0.029 0.000 2.107 29 K HA -0.158 4.162 4.320 -0.000 0.000 0.211 29 K C 2.267 178.831 176.600 -0.061 0.000 1.049 29 K CA 2.138 58.397 56.287 -0.047 0.000 0.927 29 K CB -0.548 31.926 32.500 -0.043 0.000 0.714 29 K HN 0.536 nan 8.250 nan 0.000 0.452 30 I N 0.764 121.306 120.570 -0.047 0.000 2.142 30 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 30 I C 2.643 178.729 176.117 -0.053 0.000 1.078 30 I CA 1.238 62.505 61.300 -0.055 0.000 1.343 30 I CB -0.635 37.338 38.000 -0.045 0.000 1.046 30 I HN 0.162 nan 8.210 nan 0.000 0.405 31 A N 1.083 123.885 122.820 -0.030 0.000 1.865 31 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 31 A C 2.414 179.986 177.584 -0.019 0.000 1.191 31 A CA 2.806 54.836 52.037 -0.013 0.000 0.623 31 A CB -1.383 17.622 19.000 0.008 0.000 0.826 31 A HN 0.456 nan 8.150 nan 0.000 0.444 32 T N 0.094 114.628 114.554 -0.032 0.000 2.680 32 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 32 T C 1.773 176.450 174.700 -0.039 0.000 1.033 32 T CA 1.725 63.799 62.100 -0.043 0.000 1.152 32 T CB -0.462 68.372 68.868 -0.057 0.000 0.859 32 T HN 0.256 nan 8.240 nan 0.000 0.452 33 L N 0.592 121.759 121.223 -0.092 0.000 1.988 33 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 33 L C 2.202 179.065 176.870 -0.011 0.000 1.071 33 L CA 1.389 56.129 54.840 -0.167 0.000 0.744 33 L CB -0.941 41.002 42.059 -0.192 0.000 0.893 33 L HN 0.141 nan 8.230 nan 0.000 0.433 34 L N 0.070 121.278 121.223 -0.025 0.000 2.021 34 L HA -0.272 4.068 4.340 -0.000 0.000 0.241 34 L C 1.318 178.219 176.870 0.052 0.000 1.101 34 L CA 1.972 56.803 54.840 -0.016 0.000 0.830 34 L CB -1.571 40.471 42.059 -0.029 0.000 0.924 34 L HN 0.498 nan 8.230 nan 0.000 0.444 35 R N 0.268 120.813 120.500 0.076 0.000 2.537 35 R HA 0.283 4.623 4.340 -0.000 0.000 0.280 35 R C 0.607 176.981 176.300 0.123 0.000 1.058 35 R CA 0.342 56.535 56.100 0.155 0.000 1.057 35 R CB -0.336 30.090 30.300 0.210 0.000 0.973 35 R HN 0.366 nan 8.270 nan 0.000 0.438 36 G N 2.429 111.339 108.800 0.183 0.000 2.843 36 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.275 36 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.275 36 G C 0.523 175.166 174.900 -0.428 0.000 0.709 36 G CA -0.353 44.737 45.100 -0.017 0.000 2.089 36 G HN 0.727 nan 8.290 nan 0.000 0.571 37 K N 0.712 120.900 120.400 -0.353 0.000 2.356 37 K HA -0.008 4.312 4.320 -0.000 0.000 0.195 37 K C 1.866 178.275 176.600 -0.317 0.000 1.037 37 K CA 0.949 56.887 56.287 -0.582 0.000 1.014 37 K CB -0.021 32.262 32.500 -0.362 0.000 0.815 37 K HN 0.575 nan 8.250 nan 0.000 0.507 38 H N -1.252 117.680 119.070 -0.229 0.000 2.439 38 H HA 0.166 4.722 4.556 -0.000 0.000 0.299 38 H C 0.305 175.574 175.328 -0.098 0.000 1.033 38 H CA -0.033 55.932 56.048 -0.139 0.000 1.348 38 H CB -0.541 29.171 29.762 -0.084 0.000 1.449 38 H HN -0.077 nan 8.280 nan 0.000 0.544 39 R N 4.389 124.355 120.500 -0.890 0.000 2.402 39 R HA 0.037 4.377 4.340 -0.000 0.000 0.331 39 R C -1.905 174.270 176.300 -0.209 0.000 1.040 39 R CA -1.411 54.413 56.100 -0.460 0.000 0.980 39 R CB -0.115 29.889 30.300 -0.493 0.000 0.967 39 R HN 0.207 nan 8.270 nan 0.000 0.440 40 P HA -0.023 nan 4.420 nan 0.000 0.310 40 P C -1.148 176.175 177.300 0.037 0.000 1.512 40 P CA 0.327 63.409 63.100 -0.029 0.000 0.753 40 P CB -0.127 31.563 31.700 -0.017 0.000 1.608 41 D N -0.757 119.683 120.400 0.066 0.000 2.749 41 D HA 0.099 4.739 4.640 -0.000 0.000 0.338 41 D C -0.251 176.180 176.300 0.219 0.000 1.236 41 D CA -0.329 53.739 54.000 0.113 0.000 0.845 41 D CB -0.301 40.544 40.800 0.074 0.000 1.080 41 D HN 0.282 nan 8.370 nan 0.000 0.497 42 W N 1.020 122.301 121.300 -0.033 0.000 2.137 42 W HA 0.303 4.963 4.660 -0.000 0.000 0.344 42 W C -0.526 175.986 176.519 -0.012 0.000 1.286 42 W CA 0.132 57.458 57.345 -0.031 0.000 1.240 42 W CB 0.919 30.357 29.460 -0.036 0.000 1.141 42 W HN -0.060 nan 8.180 nan 0.000 0.579 43 T N 5.049 119.280 114.554 -0.537 0.000 3.746 43 T HA 0.013 4.363 4.350 -0.000 0.000 0.254 43 T C -1.514 172.509 174.700 -1.128 0.000 0.628 43 T CA -0.592 61.105 62.100 -0.671 0.000 1.163 43 T CB 0.835 69.552 68.868 -0.252 0.000 1.083 43 T HN 0.334 nan 8.240 nan 0.000 0.521 44 P HA -0.150 nan 4.420 nan 0.000 0.222 44 P C 0.814 177.830 177.300 -0.472 0.000 1.142 44 P CA 1.327 63.768 63.100 -1.099 0.000 0.788 44 P CB 0.079 31.388 31.700 -0.652 0.000 0.767 45 N N -1.213 117.261 118.700 -0.377 0.000 2.254 45 N HA -0.025 4.715 4.740 -0.000 0.000 0.190 45 N C 1.432 176.852 175.510 -0.150 0.000 1.107 45 N CA -0.133 52.796 53.050 -0.202 0.000 0.869 45 N CB -0.865 37.530 38.487 -0.154 0.000 0.983 45 N HN -0.060 nan 8.380 nan 0.000 0.487 46 V N 0.243 120.050 119.914 -0.178 0.000 2.249 46 V HA 0.331 4.451 4.120 -0.000 0.000 0.239 46 V C 0.715 176.780 176.094 -0.048 0.000 1.038 46 V CA 1.739 63.981 62.300 -0.095 0.000 1.005 46 V CB -0.708 31.067 31.823 -0.080 0.000 0.646 46 V HN 0.584 nan 8.190 nan 0.000 0.455 47 A N -0.235 122.568 122.820 -0.029 0.000 4.559 47 A HA 0.059 4.379 4.320 -0.000 0.000 0.180 47 A C -0.175 177.436 177.584 0.045 0.000 1.163 47 A CA 0.473 52.517 52.037 0.012 0.000 0.913 47 A CB -2.344 16.655 19.000 -0.001 0.000 0.871 47 A HN 1.397 nan 8.150 nan 0.000 0.503 48 M N -1.003 118.647 119.600 0.085 0.000 2.311 48 M HA 0.920 5.400 4.480 -0.000 0.000 0.325 48 M C 0.220 176.606 176.300 0.144 0.000 1.061 48 M CA -0.798 54.565 55.300 0.106 0.000 0.957 48 M CB 1.412 34.071 32.600 0.097 0.000 1.646 48 M HN 1.949 nan 8.290 nan 0.000 0.434 49 G N 1.010 109.884 108.800 0.124 0.000 2.322 49 G HA2 0.413 4.373 3.960 -0.000 0.000 0.295 49 G HA3 0.413 4.373 3.960 -0.000 0.000 0.295 49 G C -2.035 172.948 174.900 0.139 0.000 1.369 49 G CA -1.072 44.116 45.100 0.146 0.000 0.821 49 G HN 0.767 nan 8.290 nan 0.000 0.536 50 D N -0.791 119.710 120.400 0.169 0.000 2.423 50 D HA 0.276 4.916 4.640 -0.000 0.000 0.238 50 D C 0.127 176.448 176.300 0.036 0.000 1.142 50 D CA 0.541 54.620 54.000 0.133 0.000 0.884 50 D CB 0.772 41.634 40.800 0.104 0.000 1.199 50 D HN 0.166 nan 8.370 nan 0.000 0.438 51 F N 1.487 121.297 119.950 -0.233 0.000 2.798 51 F HA 0.145 4.672 4.527 0.000 0.000 0.291 51 F C -0.016 175.673 175.800 -0.185 0.000 1.174 51 F CA -0.421 57.294 58.000 -0.475 0.000 1.392 51 F CB -0.061 38.087 39.000 -1.421 0.000 0.966 51 F HN 0.067 nan 8.300 nan 0.000 0.509 52 V N 1.494 121.431 119.914 0.038 0.000 3.023 52 V HA -0.210 3.910 4.120 -0.000 0.000 0.274 52 V C 0.187 176.332 176.094 0.085 0.000 1.534 52 V CA 0.349 62.682 62.300 0.055 0.000 1.504 52 V CB -0.661 31.141 31.823 -0.034 0.000 0.849 52 V HN -0.011 nan 8.190 nan 0.000 0.493 53 V N 5.707 125.707 119.914 0.143 0.000 2.525 53 V HA 0.457 4.577 4.120 -0.000 0.000 0.299 53 V C -0.249 175.891 176.094 0.077 0.000 1.034 53 V CA -0.635 61.758 62.300 0.155 0.000 0.863 53 V CB 1.847 33.849 31.823 0.298 0.000 0.999 53 V HN 0.581 nan 8.190 nan 0.000 0.423 54 V N 5.696 125.640 119.914 0.050 0.000 2.398 54 V HA 0.604 4.724 4.120 -0.000 0.000 0.286 54 V C 0.079 176.239 176.094 0.109 0.000 1.026 54 V CA -0.321 62.002 62.300 0.039 0.000 0.868 54 V CB 1.847 33.667 31.823 -0.005 0.000 0.982 54 V HN 0.664 nan 8.190 nan 0.000 0.443 55 V N 3.137 123.103 119.914 0.087 0.000 3.284 55 V HA 0.473 4.593 4.120 -0.000 0.000 0.309 55 V C 0.737 176.878 176.094 0.078 0.000 1.190 55 V CA -1.046 61.326 62.300 0.120 0.000 1.038 55 V CB 1.435 33.306 31.823 0.079 0.000 1.198 55 V HN 1.032 nan 8.190 nan 0.000 0.465 56 N N 0.321 119.068 118.700 0.079 0.000 2.669 56 N HA -0.194 4.546 4.740 -0.000 0.000 0.266 56 N C 0.349 175.888 175.510 0.049 0.000 1.024 56 N CA 0.141 53.224 53.050 0.055 0.000 0.766 56 N CB -0.306 38.204 38.487 0.038 0.000 0.898 56 N HN 0.977 nan 8.380 nan 0.000 0.548 57 A N 1.726 124.582 122.820 0.060 0.000 2.325 57 A HA 0.089 4.409 4.320 -0.000 0.000 0.283 57 A C 1.103 178.706 177.584 0.032 0.000 1.211 57 A CA 0.717 52.779 52.037 0.042 0.000 0.850 57 A CB -0.014 19.012 19.000 0.044 0.000 1.122 57 A HN 0.858 nan 8.150 nan 0.000 0.515 58 D N -1.769 118.646 120.400 0.025 0.000 3.294 58 D HA -0.352 4.288 4.640 -0.000 0.000 0.201 58 D C 0.149 176.461 176.300 0.021 0.000 1.509 58 D CA 1.685 55.698 54.000 0.021 0.000 0.998 58 D CB -0.705 40.107 40.800 0.021 0.000 0.630 58 D HN 0.818 nan 8.370 nan 0.000 0.696 59 K N -1.811 118.600 120.400 0.018 0.000 3.495 59 K HA -0.211 4.109 4.320 -0.000 0.000 0.315 59 K C 0.255 176.864 176.600 0.016 0.000 1.301 59 K CA 1.442 57.739 56.287 0.017 0.000 0.985 59 K CB -2.226 30.285 32.500 0.018 0.000 1.244 59 K HN 0.601 nan 8.250 nan 0.000 0.433 60 I N 2.731 123.312 120.570 0.017 0.000 2.533 60 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 60 I C 1.363 177.491 176.117 0.018 0.000 1.109 60 I CA -0.265 61.046 61.300 0.018 0.000 1.412 60 I CB 0.408 38.421 38.000 0.023 0.000 1.396 60 I HN -0.099 nan 8.210 nan 0.000 0.543 61 R N 4.167 124.677 120.500 0.017 0.000 2.738 61 R HA 0.402 4.742 4.340 -0.000 0.000 0.275 61 R C -0.116 176.197 176.300 0.021 0.000 1.121 61 R CA -0.430 55.680 56.100 0.017 0.000 1.207 61 R CB 0.876 31.184 30.300 0.014 0.000 1.141 61 R HN 0.495 nan 8.270 nan 0.000 0.571 62 V N 1.539 121.466 119.914 0.022 0.000 4.682 62 V HA 0.034 4.154 4.120 -0.000 0.000 0.552 62 V C -0.244 175.865 176.094 0.025 0.000 1.694 62 V CA 0.637 62.954 62.300 0.028 0.000 2.718 62 V CB -0.175 31.669 31.823 0.037 0.000 0.661 62 V HN 1.037 nan 8.190 nan 0.000 0.548 63 T N 0.356 114.921 114.554 0.019 0.000 2.963 63 T HA -0.260 4.090 4.350 -0.000 0.000 0.498 63 T C 1.262 175.972 174.700 0.016 0.000 0.982 63 T CA 0.928 63.038 62.100 0.016 0.000 1.949 63 T CB -1.581 67.296 68.868 0.015 0.000 1.296 63 T HN 1.960 nan 8.240 nan 0.000 0.458 64 G N 0.994 109.803 108.800 0.015 0.000 2.641 64 G HA2 0.273 4.233 3.960 -0.000 0.000 0.310 64 G HA3 0.273 4.233 3.960 -0.000 0.000 0.310 64 G C -0.053 174.857 174.900 0.017 0.000 1.291 64 G CA -0.201 44.907 45.100 0.014 0.000 1.133 64 G HN 0.794 nan 8.290 nan 0.000 0.660 65 K N 0.620 121.029 120.400 0.016 0.000 2.258 65 K HA 0.228 4.548 4.320 -0.000 0.000 0.284 65 K C 0.019 176.633 176.600 0.024 0.000 1.051 65 K CA -0.359 55.939 56.287 0.018 0.000 0.923 65 K CB 1.478 33.987 32.500 0.014 0.000 1.046 65 K HN 0.322 nan 8.250 nan 0.000 0.474 66 K N 3.954 124.371 120.400 0.028 0.000 3.135 66 K HA 0.242 4.562 4.320 -0.000 0.000 0.210 66 K C 0.196 176.814 176.600 0.030 0.000 1.176 66 K CA -0.219 56.091 56.287 0.039 0.000 1.064 66 K CB 0.088 32.621 32.500 0.054 0.000 1.009 66 K HN 0.376 nan 8.250 nan 0.000 0.472 67 L N 1.650 122.886 121.223 0.022 0.000 2.423 67 L HA 0.124 4.464 4.340 -0.000 0.000 0.249 67 L C -0.026 176.855 176.870 0.018 0.000 1.276 67 L CA 0.180 55.029 54.840 0.016 0.000 1.199 67 L CB -0.626 41.440 42.059 0.012 0.000 1.407 67 L HN 0.446 nan 8.230 nan 0.000 0.410 68 E N -1.099 119.115 120.200 0.024 0.000 4.047 68 E HA -0.221 4.129 4.350 -0.000 0.000 0.340 68 E C 0.976 177.599 176.600 0.038 0.000 0.720 68 E CA 0.367 56.784 56.400 0.029 0.000 1.320 68 E CB -0.586 29.125 29.700 0.019 0.000 1.685 68 E HN 0.614 nan 8.360 nan 0.000 0.416 69 Q N 0.410 120.234 119.800 0.040 0.000 2.302 69 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 69 Q C 0.850 176.885 176.000 0.057 0.000 0.936 69 Q CA 0.799 56.625 55.803 0.039 0.000 0.886 69 Q CB 0.172 28.929 28.738 0.031 0.000 0.986 69 Q HN 0.046 nan 8.270 nan 0.000 0.487 70 K N 1.355 121.807 120.400 0.086 0.000 2.292 70 K HA 0.337 4.657 4.320 -0.000 0.000 0.270 70 K C -0.897 175.834 176.600 0.218 0.000 1.062 70 K CA 0.009 56.385 56.287 0.147 0.000 0.916 70 K CB 0.002 32.618 32.500 0.193 0.000 1.166 70 K HN -0.106 nan 8.250 nan 0.000 0.458 71 I N 4.184 124.864 120.570 0.183 0.000 2.525 71 I HA 0.265 4.435 4.170 -0.000 0.000 0.301 71 I C -0.629 175.656 176.117 0.279 0.000 0.992 71 I CA -1.180 60.249 61.300 0.216 0.000 1.162 71 I CB 1.148 39.208 38.000 0.099 0.000 1.332 71 I HN 0.501 nan 8.210 nan 0.000 0.458 72 Y N 3.955 124.260 120.300 0.008 0.000 2.919 72 Y HA 0.206 4.756 4.550 -0.000 0.000 0.341 72 Y C 1.416 177.344 175.900 0.047 0.000 1.045 72 Y CA -0.798 57.301 58.100 -0.002 0.000 1.218 72 Y CB 0.740 39.210 38.460 0.016 0.000 1.137 72 Y HN 0.567 nan 8.280 nan 0.000 0.577 73 T N 0.995 115.587 114.554 0.063 0.000 2.684 73 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 73 T C 1.895 176.634 174.700 0.065 0.000 1.036 73 T CA 1.344 63.478 62.100 0.058 0.000 1.148 73 T CB 0.022 68.883 68.868 -0.013 0.000 0.863 73 T HN 0.476 nan 8.240 nan 0.000 0.436 74 R N 0.123 120.569 120.500 -0.089 0.000 2.808 74 R HA -0.216 4.124 4.340 -0.000 0.000 0.119 74 R C 0.100 176.193 176.300 -0.345 0.000 0.471 74 R CA 1.789 57.714 56.100 -0.291 0.000 0.426 74 R CB -1.831 28.170 30.300 -0.498 0.000 0.563 74 R HN 0.516 nan 8.270 nan 0.000 0.336 75 Y N -0.104 120.191 120.300 -0.009 0.000 2.350 75 Y HA 0.380 4.929 4.550 -0.000 0.000 0.340 75 Y C 0.496 176.392 175.900 -0.006 0.000 1.006 75 Y CA -0.497 57.604 58.100 0.001 0.000 1.166 75 Y CB 1.597 40.065 38.460 0.013 0.000 1.168 75 Y HN -0.110 nan 8.280 nan 0.000 0.502 76 S N 2.689 118.449 115.700 0.099 0.000 2.664 76 S HA 0.435 4.905 4.470 -0.000 0.000 0.262 76 S C 0.976 175.617 174.600 0.068 0.000 1.229 76 S CA -0.187 58.052 58.200 0.064 0.000 1.151 76 S CB -0.075 63.146 63.200 0.035 0.000 1.054 76 S HN 0.987 nan 8.310 nan 0.000 0.483 77 G N 3.177 111.995 108.800 0.030 0.000 2.771 77 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.214 77 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.214 77 G C 0.626 175.561 174.900 0.059 0.000 1.331 77 G CA 2.163 47.231 45.100 -0.054 0.000 0.812 77 G HN 1.299 nan 8.290 nan 0.000 0.628 78 Y N -2.797 117.520 120.300 0.028 0.000 2.846 78 Y HA 0.130 4.680 4.550 -0.000 0.000 0.338 78 Y C -0.470 175.439 175.900 0.014 0.000 0.883 78 Y CA 0.245 58.356 58.100 0.019 0.000 0.870 78 Y CB -1.180 37.291 38.460 0.017 0.000 1.371 78 Y HN 0.346 nan 8.280 nan 0.000 0.532 79 P HA 0.510 nan 4.420 nan 0.000 0.220 79 P C 1.212 178.589 177.300 0.128 0.000 1.154 79 P CA 1.926 65.216 63.100 0.318 0.000 0.830 79 P CB 0.312 32.176 31.700 0.272 0.000 0.803 80 G N -1.513 107.326 108.800 0.065 0.000 4.225 80 G HA2 0.277 4.237 3.960 -0.000 0.000 0.177 80 G HA3 0.277 4.237 3.960 -0.000 0.000 0.177 80 G C 0.202 175.112 174.900 0.017 0.000 0.949 80 G CA 0.217 45.340 45.100 0.038 0.000 0.796 80 G HN 0.620 nan 8.290 nan 0.000 0.504 81 G N 0.991 109.790 108.800 -0.002 0.000 2.478 81 G HA2 0.605 4.565 3.960 -0.000 0.000 0.317 81 G HA3 0.605 4.565 3.960 -0.000 0.000 0.317 81 G C -0.282 174.621 174.900 0.004 0.000 1.259 81 G CA -0.695 44.401 45.100 -0.007 0.000 0.933 81 G HN 0.697 nan 8.290 nan 0.000 0.478 82 L N 0.879 122.112 121.223 0.018 0.000 2.701 82 L HA 0.458 4.798 4.340 -0.000 0.000 0.237 82 L C 0.763 177.663 176.870 0.050 0.000 1.204 82 L CA -1.758 53.104 54.840 0.036 0.000 1.109 82 L CB -0.046 42.029 42.059 0.028 0.000 1.409 82 L HN 0.557 nan 8.230 nan 0.000 0.428 83 K N 2.605 123.035 120.400 0.050 0.000 2.397 83 K HA -0.095 4.225 4.320 -0.000 0.000 0.263 83 K C -0.456 176.198 176.600 0.091 0.000 1.143 83 K CA 0.792 57.107 56.287 0.046 0.000 1.207 83 K CB 0.322 32.830 32.500 0.012 0.000 0.804 83 K HN 0.673 nan 8.250 nan 0.000 0.494 84 K N 5.130 125.569 120.400 0.064 0.000 2.123 84 K HA 0.523 4.843 4.320 -0.000 0.000 0.259 84 K C -0.238 176.410 176.600 0.078 0.000 0.960 84 K CA -0.767 55.573 56.287 0.089 0.000 0.872 84 K CB 1.292 33.830 32.500 0.063 0.000 1.079 84 K HN 0.433 nan 8.250 nan 0.000 0.440 85 I N 2.647 123.292 120.570 0.126 0.000 2.571 85 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 85 I C -2.465 173.707 176.117 0.093 0.000 1.115 85 I CA -2.443 58.905 61.300 0.080 0.000 1.045 85 I CB 2.444 40.478 38.000 0.056 0.000 1.238 85 I HN 0.448 nan 8.210 nan 0.000 0.424 86 P HA 0.237 nan 4.420 nan 0.000 0.278 86 P C 0.771 178.027 177.300 -0.073 0.000 1.258 86 P CA -0.506 62.612 63.100 0.029 0.000 0.811 86 P CB 1.900 33.612 31.700 0.020 0.000 1.063 87 L N 0.773 121.952 121.223 -0.074 0.000 1.956 87 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 87 L C 2.603 179.407 176.870 -0.109 0.000 1.073 87 L CA 2.029 56.776 54.840 -0.154 0.000 0.762 87 L CB -0.824 41.206 42.059 -0.047 0.000 0.889 87 L HN 0.487 nan 8.230 nan 0.000 0.433 88 E N -0.521 119.650 120.200 -0.049 0.000 2.217 88 E HA -0.357 3.993 4.350 -0.000 0.000 0.219 88 E C 2.146 178.725 176.600 -0.035 0.000 1.070 88 E CA 1.778 58.160 56.400 -0.031 0.000 0.889 88 E CB -0.219 29.471 29.700 -0.016 0.000 0.768 88 E HN 0.326 nan 8.360 nan 0.000 0.465 89 K N 0.456 120.830 120.400 -0.044 0.000 1.971 89 K HA -0.149 4.171 4.320 -0.000 0.000 0.221 89 K C 2.229 178.816 176.600 -0.020 0.000 1.050 89 K CA 1.688 57.956 56.287 -0.032 0.000 0.967 89 K CB -0.569 31.908 32.500 -0.037 0.000 0.733 89 K HN 0.210 nan 8.250 nan 0.000 0.445 90 M N 0.925 120.488 119.600 -0.062 0.000 2.108 90 M HA -0.252 4.228 4.480 -0.000 0.000 0.257 90 M C 2.349 178.648 176.300 -0.001 0.000 1.071 90 M CA 1.646 56.924 55.300 -0.036 0.000 1.093 90 M CB -0.697 31.805 32.600 -0.162 0.000 1.345 90 M HN 0.111 nan 8.290 nan 0.000 0.403 91 L N -0.105 121.100 121.223 -0.030 0.000 1.956 91 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 91 L C 2.893 179.774 176.870 0.019 0.000 1.073 91 L CA 1.615 56.452 54.840 -0.006 0.000 0.762 91 L CB -1.077 40.974 42.059 -0.013 0.000 0.889 91 L HN 0.348 nan 8.230 nan 0.000 0.433 92 A N -0.842 121.985 122.820 0.012 0.000 1.821 92 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 92 A C 1.563 179.166 177.584 0.032 0.000 1.216 92 A CA 1.693 53.738 52.037 0.014 0.000 0.615 92 A CB -0.998 18.003 19.000 0.000 0.000 0.862 92 A HN 0.340 nan 8.150 nan 0.000 0.450 93 T N 1.473 116.046 114.554 0.032 0.000 2.765 93 T HA 0.261 4.611 4.350 -0.000 0.000 0.284 93 T C 0.339 175.192 174.700 0.254 0.000 0.946 93 T CA 0.497 62.615 62.100 0.030 0.000 1.185 93 T CB -1.383 67.473 68.868 -0.020 0.000 0.887 93 T HN 0.756 nan 8.240 nan 0.000 0.532 94 H N 4.238 123.304 119.070 -0.007 0.000 1.787 94 H HA -0.136 4.419 4.556 -0.000 0.000 0.291 94 H C -2.419 172.909 175.328 0.000 0.000 0.727 94 H CA -0.647 55.402 56.048 0.002 0.000 0.990 94 H CB -0.519 29.248 29.762 0.009 0.000 1.419 94 H HN 0.452 nan 8.280 nan 0.000 0.230 95 P HA -0.158 nan 4.420 nan 0.000 0.239 95 P C 1.080 178.358 177.300 -0.038 0.000 1.215 95 P CA 1.237 64.340 63.100 0.005 0.000 0.654 95 P CB 0.285 31.996 31.700 0.019 0.000 1.146 96 E N -0.422 119.767 120.200 -0.018 0.000 4.538 96 E HA -0.379 3.971 4.350 -0.000 0.000 0.191 96 E C 1.620 178.187 176.600 -0.055 0.000 1.340 96 E CA 2.047 58.422 56.400 -0.041 0.000 2.244 96 E CB -2.473 27.189 29.700 -0.063 0.000 1.902 96 E HN 0.274 nan 8.360 nan 0.000 0.316 97 R N 1.388 121.837 120.500 -0.085 0.000 2.133 97 R HA -0.174 4.166 4.340 -0.000 0.000 0.245 97 R C 2.766 179.094 176.300 0.047 0.000 1.137 97 R CA 2.951 58.999 56.100 -0.087 0.000 0.947 97 R CB -0.960 29.297 30.300 -0.073 0.000 0.865 97 R HN 0.345 nan 8.270 nan 0.000 0.437 98 V N 1.484 121.445 119.914 0.079 0.000 2.265 98 V HA -0.364 3.756 4.120 -0.000 0.000 0.259 98 V C 2.301 178.495 176.094 0.167 0.000 1.084 98 V CA 2.304 64.682 62.300 0.130 0.000 1.076 98 V CB -0.804 31.041 31.823 0.037 0.000 0.680 98 V HN 0.384 nan 8.190 nan 0.000 0.452 99 L N -0.394 120.877 121.223 0.080 0.000 2.068 99 L HA -0.073 4.267 4.340 -0.000 0.000 0.204 99 L C 2.577 179.487 176.870 0.066 0.000 1.076 99 L CA 1.913 56.790 54.840 0.062 0.000 0.753 99 L CB -0.907 41.161 42.059 0.014 0.000 0.910 99 L HN 0.493 nan 8.230 nan 0.000 0.439 100 E N -0.657 119.554 120.200 0.018 0.000 2.055 100 E HA -0.304 4.046 4.350 -0.000 0.000 0.209 100 E C 2.043 178.745 176.600 0.169 0.000 1.036 100 E CA 1.875 58.298 56.400 0.038 0.000 0.849 100 E CB -0.284 29.391 29.700 -0.042 0.000 0.767 100 E HN 0.542 nan 8.360 nan 0.000 0.461 101 H N -0.114 119.066 119.070 0.184 0.000 2.321 101 H HA -0.154 4.402 4.556 -0.000 0.000 0.295 101 H C 2.180 177.562 175.328 0.089 0.000 1.102 101 H CA 1.528 57.646 56.048 0.117 0.000 1.266 101 H CB -0.608 29.236 29.762 0.136 0.000 1.363 101 H HN 0.268 nan 8.280 nan 0.000 0.492 102 A N 0.649 123.605 122.820 0.226 0.000 1.986 102 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 102 A C 2.823 180.471 177.584 0.108 0.000 1.171 102 A CA 2.008 54.124 52.037 0.131 0.000 0.640 102 A CB -0.715 18.351 19.000 0.111 0.000 0.811 102 A HN 0.256 nan 8.150 nan 0.000 0.451 103 V N -0.798 119.202 119.914 0.144 0.000 2.446 103 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 103 V C 2.313 178.525 176.094 0.196 0.000 1.039 103 V CA 1.883 64.270 62.300 0.146 0.000 1.045 103 V CB -0.700 31.194 31.823 0.118 0.000 0.681 103 V HN 0.517 nan 8.190 nan 0.000 0.459 104 K N 0.944 121.494 120.400 0.251 0.000 2.020 104 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 104 K C 1.818 178.422 176.600 0.006 0.000 1.050 104 K CA 1.732 58.044 56.287 0.042 0.000 0.929 104 K CB -0.726 31.626 32.500 -0.247 0.000 0.714 104 K HN 0.542 nan 8.250 nan 0.000 0.443 105 G N -0.066 108.740 108.800 0.010 0.000 3.229 105 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.214 105 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.214 105 G C 0.807 175.710 174.900 0.005 0.000 1.256 105 G CA 0.167 45.260 45.100 -0.011 0.000 1.042 105 G HN 0.195 nan 8.290 nan 0.000 0.497 106 M N -1.011 118.604 119.600 0.026 0.000 2.114 106 M HA 0.304 4.784 4.480 -0.000 0.000 0.325 106 M C 0.429 176.750 176.300 0.035 0.000 0.946 106 M CA 0.222 55.538 55.300 0.027 0.000 1.137 106 M CB 0.372 32.991 32.600 0.032 0.000 2.041 106 M HN -0.021 nan 8.290 nan 0.000 0.692 107 L N 4.022 125.275 121.223 0.051 0.000 2.350 107 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 107 L C -1.732 175.159 176.870 0.035 0.000 1.099 107 L CA -1.628 53.248 54.840 0.059 0.000 0.808 107 L CB 0.661 42.780 42.059 0.100 0.000 1.149 107 L HN -0.067 nan 8.230 nan 0.000 0.442 108 P HA -0.056 nan 4.420 nan 0.000 0.267 108 P C -0.132 177.171 177.300 0.005 0.000 1.201 108 P CA -0.141 62.976 63.100 0.027 0.000 0.775 108 P CB 0.445 32.172 31.700 0.045 0.000 0.854 109 K N 1.174 121.570 120.400 -0.007 0.000 2.283 109 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 109 K C 1.232 177.818 176.600 -0.023 0.000 1.048 109 K CA 0.547 56.820 56.287 -0.024 0.000 0.948 109 K CB -0.693 31.792 32.500 -0.025 0.000 0.742 109 K HN 0.488 nan 8.250 nan 0.000 0.458 110 G N 2.031 110.824 108.800 -0.013 0.000 2.611 110 G HA2 0.107 4.067 3.960 -0.000 0.000 0.273 110 G HA3 0.107 4.067 3.960 -0.000 0.000 0.273 110 G C -1.869 173.023 174.900 -0.014 0.000 1.305 110 G CA -1.203 43.888 45.100 -0.014 0.000 1.010 110 G HN -0.056 nan 8.290 nan 0.000 0.509 111 P HA -0.033 nan 4.420 nan 0.000 0.228 111 P C 1.676 178.973 177.300 -0.005 0.000 1.151 111 P CA 0.157 63.251 63.100 -0.010 0.000 0.770 111 P CB 0.187 31.881 31.700 -0.011 0.000 0.786 112 L N -0.409 120.811 121.223 -0.004 0.000 2.062 112 L HA 0.178 4.518 4.340 -0.000 0.000 0.202 112 L C 2.383 179.262 176.870 0.015 0.000 1.079 112 L CA 2.076 56.916 54.840 0.001 0.000 0.755 112 L CB -1.614 40.443 42.059 -0.003 0.000 0.913 112 L HN -0.061 nan 8.230 nan 0.000 0.445 113 G N -0.821 107.992 108.800 0.021 0.000 2.485 113 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.221 113 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.221 113 G C 1.799 176.726 174.900 0.046 0.000 1.115 113 G CA 0.948 46.071 45.100 0.038 0.000 0.751 113 G HN 0.369 nan 8.290 nan 0.000 0.567 114 R N -0.030 120.482 120.500 0.019 0.000 2.062 114 R HA 0.071 4.411 4.340 -0.000 0.000 0.229 114 R C 2.600 178.933 176.300 0.055 0.000 1.128 114 R CA 1.091 57.202 56.100 0.017 0.000 0.960 114 R CB -0.260 30.034 30.300 -0.010 0.000 0.855 114 R HN 0.306 nan 8.270 nan 0.000 0.432 115 R N 0.346 120.861 120.500 0.024 0.000 2.092 115 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 115 R C 2.217 178.504 176.300 -0.023 0.000 1.119 115 R CA 1.188 57.289 56.100 0.002 0.000 0.970 115 R CB -0.157 30.137 30.300 -0.010 0.000 0.864 115 R HN 0.259 nan 8.270 nan 0.000 0.440 116 L N -0.409 120.814 121.223 -0.001 0.000 2.093 116 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 116 L C 2.193 179.042 176.870 -0.035 0.000 1.085 116 L CA 0.973 55.792 54.840 -0.035 0.000 0.755 116 L CB -0.405 41.663 42.059 0.015 0.000 0.904 116 L HN 0.214 nan 8.230 nan 0.000 0.435 117 F N 1.080 120.967 119.950 -0.105 0.000 2.365 117 F HA -0.166 4.361 4.527 0.000 0.000 0.300 117 F C 2.250 177.966 175.800 -0.141 0.000 1.090 117 F CA 1.285 59.219 58.000 -0.110 0.000 1.408 117 F CB -0.128 38.822 39.000 -0.084 0.000 1.060 117 F HN -0.100 nan 8.300 nan 0.000 0.534 118 K N -0.355 120.023 120.400 -0.037 0.000 2.362 118 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 118 K C 2.050 178.462 176.600 -0.313 0.000 1.046 118 K CA 0.357 56.568 56.287 -0.126 0.000 0.952 118 K CB 0.022 32.482 32.500 -0.066 0.000 0.753 118 K HN 0.161 nan 8.250 nan 0.000 0.466 119 R N 0.782 121.024 120.500 -0.430 0.000 2.052 119 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 119 R C 1.054 177.043 176.300 -0.519 0.000 1.145 119 R CA 0.170 55.852 56.100 -0.697 0.000 0.952 119 R CB -0.914 28.960 30.300 -0.709 0.000 0.847 119 R HN 0.138 nan 8.270 nan 0.000 0.431 120 L N 2.784 123.736 121.223 -0.451 0.000 2.653 120 L HA -0.123 4.217 4.340 -0.000 0.000 0.288 120 L C -0.081 176.558 176.870 -0.385 0.000 1.243 120 L CA 0.953 55.549 54.840 -0.406 0.000 0.906 120 L CB -0.026 41.702 42.059 -0.552 0.000 1.154 120 L HN 0.021 nan 8.230 nan 0.000 0.498 121 K N 4.111 124.348 120.400 -0.271 0.000 2.723 121 K HA 0.410 4.730 4.320 -0.000 0.000 0.229 121 K C -1.449 174.916 176.600 -0.392 0.000 1.022 121 K CA -0.355 55.730 56.287 -0.336 0.000 1.045 121 K CB 0.907 33.284 32.500 -0.206 0.000 1.227 121 K HN 0.338 nan 8.250 nan 0.000 0.516 122 V N 5.091 124.712 119.914 -0.488 0.000 2.532 122 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 122 V C -0.792 174.973 176.094 -0.548 0.000 1.041 122 V CA -0.434 61.648 62.300 -0.363 0.000 0.926 122 V CB 0.934 32.623 31.823 -0.224 0.000 0.992 122 V HN 0.594 nan 8.190 nan 0.000 0.457 123 Y N 1.348 121.627 120.300 -0.034 0.000 2.576 123 Y HA 0.665 5.215 4.550 -0.000 0.000 0.346 123 Y C 0.325 176.226 175.900 0.002 0.000 1.018 123 Y CA -1.001 57.092 58.100 -0.012 0.000 1.050 123 Y CB 1.951 40.416 38.460 0.008 0.000 1.280 123 Y HN 0.543 nan 8.280 nan 0.000 0.474 124 A N 1.398 124.332 122.820 0.189 0.000 3.094 124 A HA 0.565 4.885 4.320 -0.000 0.000 0.288 124 A C 0.606 178.255 177.584 0.108 0.000 1.519 124 A CA 0.322 52.426 52.037 0.111 0.000 1.227 124 A CB -1.197 17.854 19.000 0.085 0.000 1.175 124 A HN 0.913 nan 8.150 nan 0.000 0.568 125 G N 1.376 110.244 108.800 0.113 0.000 2.928 125 G HA2 0.520 4.480 3.960 -0.000 0.000 0.163 125 G HA3 0.520 4.480 3.960 -0.000 0.000 0.163 125 G C -2.061 172.871 174.900 0.053 0.000 1.573 125 G CA -1.029 44.117 45.100 0.077 0.000 1.084 125 G HN 0.459 nan 8.290 nan 0.000 0.569 126 P HA 0.160 nan 4.420 nan 0.000 0.271 126 P C -1.014 176.310 177.300 0.041 0.000 1.233 126 P CA 0.663 63.794 63.100 0.051 0.000 0.795 126 P CB 0.417 32.142 31.700 0.041 0.000 0.936 127 D N -1.256 119.181 120.400 0.061 0.000 5.347 127 D HA -0.069 4.571 4.640 -0.000 0.000 0.225 127 D C -0.469 175.776 176.300 -0.090 0.000 1.639 127 D CA 0.183 54.184 54.000 0.002 0.000 1.342 127 D CB -1.328 39.441 40.800 -0.051 0.000 0.508 127 D HN 0.633 nan 8.370 nan 0.000 0.247 128 H N 1.158 120.088 119.070 -0.233 0.000 2.351 128 H HA 0.385 4.941 4.556 -0.000 0.000 0.232 128 H C -2.675 172.468 175.328 -0.308 0.000 1.452 128 H CA -1.953 53.825 56.048 -0.450 0.000 1.236 128 H CB -0.020 29.650 29.762 -0.154 0.000 1.579 128 H HN 0.105 nan 8.280 nan 0.000 0.535 129 P HA -0.037 nan 4.420 nan 0.000 0.254 129 P C 0.414 177.646 177.300 -0.114 0.000 1.467 129 P CA 1.028 63.949 63.100 -0.299 0.000 1.281 129 P CB -0.421 31.157 31.700 -0.203 0.000 1.754 130 H N 1.077 120.005 119.070 -0.237 0.000 2.358 130 H HA 0.110 4.666 4.556 -0.000 0.000 0.165 130 H C -0.962 174.342 175.328 -0.040 0.000 1.039 130 H CA -0.063 55.957 56.048 -0.046 0.000 0.690 130 H CB 0.086 29.921 29.762 0.121 0.000 1.125 130 H HN 0.284 nan 8.280 nan 0.000 0.480 131 Q N 0.135 119.881 119.800 -0.091 0.000 2.297 131 Q HA 0.737 5.077 4.340 -0.000 0.000 0.268 131 Q C -0.058 175.798 176.000 -0.240 0.000 1.045 131 Q CA 0.040 55.733 55.803 -0.182 0.000 0.861 131 Q CB 2.299 31.146 28.738 0.182 0.000 1.344 131 Q HN 0.329 nan 8.270 nan 0.000 0.452 132 A N 1.384 123.999 122.820 -0.343 0.000 2.427 132 A HA 0.107 4.427 4.320 -0.000 0.000 0.225 132 A C 0.223 177.657 177.584 -0.251 0.000 1.257 132 A CA 0.153 52.031 52.037 -0.265 0.000 0.985 132 A CB 0.728 19.559 19.000 -0.281 0.000 1.136 132 A HN 0.607 nan 8.150 nan 0.000 0.538 133 Q N 0.949 120.549 119.800 -0.333 0.000 3.825 133 Q HA 0.182 4.522 4.340 -0.000 0.000 0.218 133 Q C -1.019 174.867 176.000 -0.189 0.000 0.882 133 Q CA -0.412 55.240 55.803 -0.252 0.000 0.766 133 Q CB 0.435 28.995 28.738 -0.296 0.000 1.497 133 Q HN 0.596 nan 8.270 nan 0.000 0.428 134 R N 1.596 122.053 120.500 -0.072 0.000 2.242 134 R HA 0.347 4.687 4.340 -0.000 0.000 0.334 134 R C -2.188 174.107 176.300 -0.008 0.000 1.071 134 R CA -1.046 55.039 56.100 -0.025 0.000 0.922 134 R CB 0.425 30.702 30.300 -0.038 0.000 1.023 134 R HN 0.112 nan 8.270 nan 0.000 0.458 135 P HA 0.081 nan 4.420 nan 0.000 0.221 135 P C -0.780 176.536 177.300 0.025 0.000 1.854 135 P CA -0.465 62.654 63.100 0.032 0.000 0.985 135 P CB 0.261 31.999 31.700 0.063 0.000 1.711 136 E N 1.736 121.937 120.200 0.002 0.000 3.695 136 E HA -0.200 4.150 4.350 -0.000 0.000 0.267 136 E C -0.272 176.329 176.600 0.002 0.000 0.810 136 E CA 0.754 57.149 56.400 -0.008 0.000 0.975 136 E CB 0.179 29.868 29.700 -0.018 0.000 0.880 136 E HN 0.240 nan 8.360 nan 0.000 0.570 137 K N 4.052 124.453 120.400 0.001 0.000 2.098 137 K HA 0.319 4.639 4.320 -0.000 0.000 0.258 137 K C -0.252 176.342 176.600 -0.009 0.000 0.973 137 K CA -0.651 55.634 56.287 -0.003 0.000 0.898 137 K CB 0.734 33.228 32.500 -0.011 0.000 1.057 137 K HN 0.495 nan 8.250 nan 0.000 0.447 138 L N 3.117 124.335 121.223 -0.010 0.000 2.843 138 L HA 0.375 4.715 4.340 -0.000 0.000 0.234 138 L C -0.097 176.765 176.870 -0.014 0.000 1.264 138 L CA -0.157 54.678 54.840 -0.010 0.000 1.052 138 L CB 0.425 42.480 42.059 -0.006 0.000 1.372 138 L HN 0.879 nan 8.230 nan 0.000 0.466 139 E N 0.000 120.188 120.200 -0.021 0.000 2.725 139 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440