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 2w9l_1_K DATA FIRST_RESID 16 DATA SEQUENCE FARSLSITTP EEMIEKAKGE TAYLPcKFTL SPEDQGPLDI EWLISPADNQ DATA SEQUENCE KVDQVIILYS GDKIYDDYYP DLKGRVHFTS NDLKSGDASI NVTNLQLSDI DATA SEQUENCE GTYQcKVKKA PGVANKKIHL VVL 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 16 F HA 0.000 nan 4.527 nan 0.000 0.279 16 F C 0.000 175.801 175.800 0.002 0.000 0.967 16 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 16 F CB 0.000 39.002 39.000 0.003 0.000 1.145 17 A N 2.933 125.881 122.820 0.214 0.000 2.326 17 A HA 0.797 5.117 4.320 -0.000 0.000 0.303 17 A C 1.175 178.801 177.584 0.070 0.000 1.164 17 A CA -0.265 51.839 52.037 0.111 0.000 0.929 17 A CB 0.879 19.929 19.000 0.083 0.000 1.363 17 A HN 0.866 nan 8.150 nan 0.000 0.498 18 R N -0.439 120.086 120.500 0.040 0.000 2.189 18 R HA 0.104 4.444 4.340 -0.000 0.000 0.218 18 R C 0.447 176.748 176.300 0.001 0.000 1.074 18 R CA 1.285 57.394 56.100 0.014 0.000 0.991 18 R CB -0.398 29.909 30.300 0.012 0.000 0.883 18 R HN 0.715 nan 8.270 nan 0.000 0.457 19 S N -0.735 114.974 115.700 0.014 0.000 2.615 19 S HA 0.281 4.751 4.470 -0.000 0.000 0.269 19 S C -0.837 173.783 174.600 0.033 0.000 1.161 19 S CA -1.221 56.984 58.200 0.008 0.000 0.817 19 S CB 1.162 64.361 63.200 -0.001 0.000 1.131 19 S HN 0.176 nan 8.310 nan 0.000 0.467 20 L N 2.704 123.945 121.223 0.030 0.000 2.455 20 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 20 L C -0.132 176.765 176.870 0.045 0.000 1.174 20 L CA 0.787 55.661 54.840 0.057 0.000 0.869 20 L CB 0.541 42.616 42.059 0.028 0.000 1.130 20 L HN 1.097 nan 8.230 nan 0.000 0.474 21 S N 4.420 120.170 115.700 0.082 0.000 2.611 21 S HA 0.631 5.101 4.470 -0.000 0.000 0.268 21 S C -0.908 173.752 174.600 0.099 0.000 1.156 21 S CA -1.020 57.215 58.200 0.059 0.000 0.817 21 S CB 1.160 64.388 63.200 0.046 0.000 1.122 21 S HN 0.459 nan 8.310 nan 0.000 0.466 22 I N 1.725 122.332 120.570 0.062 0.000 2.530 22 I HA 0.433 4.603 4.170 -0.000 0.000 0.297 22 I C 0.089 176.236 176.117 0.049 0.000 1.011 22 I CA -0.731 60.614 61.300 0.075 0.000 1.107 22 I CB 2.480 40.502 38.000 0.036 0.000 1.285 22 I HN 0.861 nan 8.210 nan 0.000 0.436 23 T N 0.534 115.120 114.554 0.052 0.000 2.884 23 T HA 0.215 4.565 4.350 -0.000 0.000 0.298 23 T C 0.106 174.827 174.700 0.035 0.000 0.998 23 T CA -0.474 61.649 62.100 0.038 0.000 1.124 23 T CB 0.667 69.556 68.868 0.036 0.000 0.931 23 T HN 0.778 nan 8.240 nan 0.000 0.531 24 T N 3.594 118.165 114.554 0.028 0.000 2.781 24 T HA -0.063 4.287 4.350 -0.000 0.000 0.476 24 T C -2.035 172.674 174.700 0.015 0.000 0.785 24 T CA -0.033 62.081 62.100 0.025 0.000 2.497 24 T CB -1.202 67.685 68.868 0.032 0.000 1.663 24 T HN 0.585 nan 8.240 nan 0.000 0.547 25 P HA 0.175 nan 4.420 nan 0.000 0.237 25 P C 0.297 177.586 177.300 -0.018 0.000 1.178 25 P CA 0.860 63.955 63.100 -0.008 0.000 0.766 25 P CB 0.521 32.217 31.700 -0.006 0.000 0.876 26 E N -0.405 119.791 120.200 -0.007 0.000 2.311 26 E HA 0.277 4.627 4.350 -0.000 0.000 0.281 26 E C -1.061 175.539 176.600 0.000 0.000 0.905 26 E CA -0.455 55.932 56.400 -0.021 0.000 0.778 26 E CB 1.692 31.403 29.700 0.019 0.000 1.240 26 E HN -0.093 nan 8.360 nan 0.000 0.410 27 E N 2.696 122.878 120.200 -0.029 0.000 2.410 27 E HA 0.501 4.851 4.350 -0.000 0.000 0.269 27 E C -1.138 175.490 176.600 0.046 0.000 0.937 27 E CA -1.109 55.301 56.400 0.017 0.000 0.793 27 E CB 2.564 32.273 29.700 0.014 0.000 1.314 27 E HN 0.364 nan 8.360 nan 0.000 0.447 28 M N 2.497 122.143 119.600 0.078 0.000 2.197 28 M HA 0.482 4.962 4.480 -0.000 0.000 0.301 28 M C -1.841 174.498 176.300 0.064 0.000 0.987 28 M CA -0.361 55.001 55.300 0.104 0.000 0.921 28 M CB 0.947 33.616 32.600 0.115 0.000 1.569 28 M HN 0.442 nan 8.290 nan 0.000 0.431 29 I N 3.316 123.919 120.570 0.055 0.000 2.474 29 I HA 0.416 4.586 4.170 -0.000 0.000 0.294 29 I C -0.770 175.368 176.117 0.034 0.000 1.005 29 I CA -0.567 60.752 61.300 0.031 0.000 1.113 29 I CB 2.235 40.234 38.000 -0.002 0.000 1.289 29 I HN 0.691 nan 8.210 nan 0.000 0.436 30 E N 5.783 126.000 120.200 0.027 0.000 2.224 30 E HA 0.489 4.839 4.350 -0.000 0.000 0.265 30 E C -1.331 175.278 176.600 0.016 0.000 0.878 30 E CA -0.740 55.676 56.400 0.026 0.000 0.759 30 E CB 1.482 31.199 29.700 0.029 0.000 1.164 30 E HN 0.280 nan 8.360 nan 0.000 0.414 31 K N 1.052 121.460 120.400 0.013 0.000 2.536 31 K HA 0.662 4.982 4.320 -0.000 0.000 0.269 31 K C -1.276 175.330 176.600 0.009 0.000 0.965 31 K CA -0.824 55.466 56.287 0.006 0.000 0.860 31 K CB 1.988 34.484 32.500 -0.006 0.000 1.423 31 K HN 0.523 nan 8.250 nan 0.000 0.438 32 A N 1.047 123.871 122.820 0.007 0.000 2.269 32 A HA 0.464 4.784 4.320 -0.000 0.000 0.319 32 A C -0.264 177.324 177.584 0.007 0.000 1.110 32 A CA -0.494 51.548 52.037 0.009 0.000 0.847 32 A CB 0.547 19.551 19.000 0.008 0.000 1.161 32 A HN 0.628 nan 8.150 nan 0.000 0.497 33 K N -0.261 120.145 120.400 0.010 0.000 2.524 33 K HA 0.301 4.621 4.320 -0.000 0.000 0.279 33 K C 1.173 177.777 176.600 0.006 0.000 0.993 33 K CA 1.414 57.707 56.287 0.010 0.000 1.030 33 K CB -0.134 32.373 32.500 0.011 0.000 0.891 33 K HN 1.605 nan 8.250 nan 0.000 0.488 34 G N 2.907 111.710 108.800 0.005 0.000 2.317 34 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.227 34 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.227 34 G C -0.350 174.551 174.900 0.000 0.000 1.042 34 G CA 0.091 45.193 45.100 0.004 0.000 0.623 34 G HN 0.687 nan 8.290 nan 0.000 0.509 35 E N 2.002 122.201 120.200 -0.002 0.000 2.392 35 E HA 0.417 4.767 4.350 -0.000 0.000 0.264 35 E C 0.763 177.354 176.600 -0.014 0.000 1.024 35 E CA 0.549 56.946 56.400 -0.005 0.000 0.903 35 E CB 0.685 30.382 29.700 -0.005 0.000 0.963 35 E HN 0.438 nan 8.360 nan 0.000 0.432 36 T N -0.465 114.081 114.554 -0.014 0.000 2.817 36 T HA 0.487 4.837 4.350 -0.000 0.000 0.293 36 T C -0.233 174.446 174.700 -0.034 0.000 0.964 36 T CA -0.923 61.160 62.100 -0.028 0.000 1.085 36 T CB 1.125 69.986 68.868 -0.011 0.000 0.921 36 T HN 0.420 nan 8.240 nan 0.000 0.502 37 A N 4.151 126.925 122.820 -0.076 0.000 2.271 37 A HA 0.523 4.843 4.320 -0.000 0.000 0.317 37 A C -0.793 176.742 177.584 -0.082 0.000 1.245 37 A CA -0.833 51.157 52.037 -0.078 0.000 0.857 37 A CB 0.281 19.201 19.000 -0.133 0.000 1.175 37 A HN 0.923 nan 8.150 nan 0.000 0.512 38 Y N 3.495 123.711 120.300 -0.139 0.000 2.436 38 Y HA 0.444 4.994 4.550 -0.000 0.000 0.343 38 Y C -0.441 175.379 175.900 -0.134 0.000 1.008 38 Y CA -0.455 57.568 58.100 -0.129 0.000 1.241 38 Y CB 0.532 38.952 38.460 -0.066 0.000 1.153 38 Y HN 0.522 nan 8.280 nan 0.000 0.521 39 L N 10.127 131.023 121.223 -0.545 0.000 2.321 39 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 39 L C -2.362 174.269 176.870 -0.398 0.000 1.050 39 L CA -2.127 52.458 54.840 -0.425 0.000 0.893 39 L CB 0.774 42.516 42.059 -0.528 0.000 1.272 39 L HN 0.531 nan 8.230 nan 0.000 0.435 40 P HA -0.048 nan 4.420 nan 0.000 0.264 40 P C -0.368 176.989 177.300 0.096 0.000 1.193 40 P CA -0.028 62.980 63.100 -0.154 0.000 0.763 40 P CB 0.584 32.290 31.700 0.009 0.000 0.810 41 c N 5.677 124.374 118.600 0.162 0.000 3.493 41 c HA 0.277 4.847 4.570 -0.000 0.000 0.228 41 c C -0.420 173.797 174.090 0.212 0.000 1.227 41 c CA -0.629 55.808 56.329 0.180 0.000 1.291 41 c CB -0.837 41.784 42.510 0.185 0.000 1.820 41 c HN 0.465 nan 8.230 nan 0.000 0.547 42 K N 3.235 123.724 120.400 0.147 0.000 2.213 42 K HA 0.641 4.961 4.320 -0.000 0.000 0.270 42 K C -0.628 176.037 176.600 0.108 0.000 1.002 42 K CA -0.164 56.176 56.287 0.088 0.000 0.868 42 K CB 1.224 33.745 32.500 0.035 0.000 1.093 42 K HN 0.627 nan 8.250 nan 0.000 0.454 43 F N -1.220 118.727 119.950 -0.005 0.000 2.546 43 F HA 0.497 5.024 4.527 -0.000 0.000 0.320 43 F C -0.348 175.454 175.800 0.003 0.000 1.076 43 F CA -1.006 56.987 58.000 -0.012 0.000 0.928 43 F CB 1.244 40.224 39.000 -0.032 0.000 1.189 43 F HN 0.150 nan 8.300 nan 0.000 0.465 44 T N 4.200 118.844 114.554 0.150 0.000 2.875 44 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 44 T C -0.095 174.750 174.700 0.241 0.000 0.995 44 T CA -0.508 61.658 62.100 0.109 0.000 1.060 44 T CB 1.278 70.200 68.868 0.090 0.000 0.967 44 T HN 0.538 nan 8.240 nan 0.000 0.476 45 L N 2.024 123.399 121.223 0.253 0.000 2.358 45 L HA 0.656 4.996 4.340 -0.000 0.000 0.268 45 L C 0.484 177.518 176.870 0.272 0.000 1.032 45 L CA -0.817 54.198 54.840 0.291 0.000 0.805 45 L CB 1.705 43.978 42.059 0.356 0.000 1.253 45 L HN 0.743 nan 8.230 nan 0.000 0.452 46 S N -0.710 115.031 115.700 0.069 0.000 2.638 46 S HA 0.521 4.991 4.470 -0.000 0.000 0.302 46 S C -2.341 171.942 174.600 -0.528 0.000 1.096 46 S CA -1.375 56.726 58.200 -0.164 0.000 0.953 46 S CB 1.820 64.964 63.200 -0.093 0.000 1.107 46 S HN 0.329 nan 8.310 nan 0.000 0.503 47 P HA -0.091 nan 4.420 nan 0.000 0.219 47 P C 1.094 178.179 177.300 -0.359 0.000 1.150 47 P CA 1.060 63.656 63.100 -0.841 0.000 0.814 47 P CB -0.168 31.143 31.700 -0.648 0.000 0.787 48 E N -0.244 119.811 120.200 -0.241 0.000 2.265 48 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 48 E C 0.068 176.609 176.600 -0.097 0.000 0.996 48 E CA 0.679 57.000 56.400 -0.133 0.000 0.832 48 E CB -0.951 28.692 29.700 -0.096 0.000 0.756 48 E HN 0.230 nan 8.360 nan 0.000 0.491 49 D N 2.180 122.520 120.400 -0.100 0.000 2.600 49 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 49 D C 0.703 176.989 176.300 -0.023 0.000 1.119 49 D CA 0.165 54.138 54.000 -0.045 0.000 1.051 49 D CB 0.510 41.301 40.800 -0.015 0.000 1.106 49 D HN 0.220 nan 8.370 nan 0.000 0.491 50 Q N 0.142 119.927 119.800 -0.025 0.000 2.369 50 Q HA 0.022 4.362 4.340 -0.000 0.000 0.206 50 Q C 1.262 177.266 176.000 0.007 0.000 0.963 50 Q CA 0.237 56.035 55.803 -0.008 0.000 0.894 50 Q CB 0.295 29.024 28.738 -0.014 0.000 0.965 50 Q HN 0.325 nan 8.270 nan 0.000 0.475 51 G N 2.646 111.448 108.800 0.004 0.000 2.621 51 G HA2 0.261 4.221 3.960 -0.000 0.000 0.271 51 G HA3 0.261 4.221 3.960 -0.000 0.000 0.271 51 G C -2.419 172.494 174.900 0.022 0.000 1.236 51 G CA -0.846 44.258 45.100 0.008 0.000 0.958 51 G HN 0.008 nan 8.290 nan 0.000 0.512 52 P HA 0.169 nan 4.420 nan 0.000 0.279 52 P C -0.428 176.901 177.300 0.049 0.000 1.239 52 P CA -0.665 62.461 63.100 0.043 0.000 0.789 52 P CB 1.351 33.074 31.700 0.038 0.000 0.933 53 L N 3.115 124.391 121.223 0.087 0.000 2.477 53 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 53 L C -0.023 176.921 176.870 0.124 0.000 1.157 53 L CA 0.957 55.849 54.840 0.088 0.000 0.889 53 L CB -0.958 41.187 42.059 0.144 0.000 1.158 53 L HN 0.280 nan 8.230 nan 0.000 0.473 54 D N 5.296 125.719 120.400 0.039 0.000 2.405 54 D HA 0.252 4.892 4.640 -0.000 0.000 0.264 54 D C -0.772 175.531 176.300 0.005 0.000 1.240 54 D CA -0.352 53.679 54.000 0.051 0.000 0.893 54 D CB 0.266 41.070 40.800 0.007 0.000 1.198 54 D HN 0.233 nan 8.370 nan 0.000 0.514 55 I N 2.046 122.658 120.570 0.070 0.000 2.499 55 I HA 0.426 4.596 4.170 -0.000 0.000 0.296 55 I C 0.624 176.806 176.117 0.109 0.000 0.992 55 I CA -0.648 60.658 61.300 0.009 0.000 1.297 55 I CB 1.219 39.221 38.000 0.004 0.000 1.410 55 I HN 0.398 nan 8.210 nan 0.000 0.507 56 E N 3.990 124.197 120.200 0.011 0.000 2.372 56 E HA 0.421 4.771 4.350 -0.000 0.000 0.279 56 E C -2.280 174.293 176.600 -0.045 0.000 0.946 56 E CA -0.828 55.617 56.400 0.075 0.000 0.769 56 E CB 1.306 31.018 29.700 0.021 0.000 1.230 56 E HN 0.394 nan 8.360 nan 0.000 0.442 57 W N 2.718 124.049 121.300 0.051 0.000 2.520 57 W HA 0.552 5.212 4.660 0.000 0.000 0.323 57 W C -0.954 175.537 176.519 -0.046 0.000 1.062 57 W CA -0.527 56.820 57.345 0.003 0.000 1.215 57 W CB 1.499 30.948 29.460 -0.018 0.000 1.340 57 W HN 0.422 nan 8.180 nan 0.000 0.516 58 L N 4.288 125.613 121.223 0.170 0.000 2.333 58 L HA 0.639 4.979 4.340 -0.000 0.000 0.263 58 L C -0.948 175.879 176.870 -0.072 0.000 1.014 58 L CA -1.100 53.743 54.840 0.005 0.000 0.820 58 L CB 1.611 43.640 42.059 -0.049 0.000 1.352 58 L HN 0.235 nan 8.230 nan 0.000 0.421 59 I N 0.043 120.444 120.570 -0.282 0.000 2.466 59 I HA 0.533 4.703 4.170 -0.000 0.000 0.289 59 I C -0.733 175.165 176.117 -0.365 0.000 1.026 59 I CA 0.133 61.119 61.300 -0.523 0.000 1.078 59 I CB 1.998 39.479 38.000 -0.866 0.000 1.249 59 I HN 0.460 nan 8.210 nan 0.000 0.429 60 S N 9.490 125.019 115.700 -0.284 0.000 2.512 60 S HA 0.462 4.932 4.470 -0.000 0.000 0.291 60 S C -2.510 172.004 174.600 -0.144 0.000 1.151 60 S CA -1.073 57.032 58.200 -0.157 0.000 1.120 60 S CB 0.277 63.428 63.200 -0.082 0.000 1.029 60 S HN 0.512 nan 8.310 nan 0.000 0.485 61 P HA 0.194 nan 4.420 nan 0.000 0.272 61 P C 0.406 177.693 177.300 -0.020 0.000 1.223 61 P CA -0.225 62.836 63.100 -0.064 0.000 0.784 61 P CB 0.978 32.689 31.700 0.019 0.000 0.923 62 A N 2.024 124.843 122.820 -0.001 0.000 1.878 62 A HA -0.135 4.185 4.320 -0.000 0.000 0.213 62 A C 1.970 179.564 177.584 0.016 0.000 1.192 62 A CA 1.671 53.714 52.037 0.010 0.000 0.619 62 A CB -1.528 17.484 19.000 0.020 0.000 0.837 62 A HN 0.511 nan 8.150 nan 0.000 0.446 63 D N 0.630 121.045 120.400 0.026 0.000 2.370 63 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 63 D C 0.530 176.845 176.300 0.024 0.000 1.019 63 D CA 1.930 55.947 54.000 0.030 0.000 0.869 63 D CB -0.236 40.589 40.800 0.043 0.000 0.944 63 D HN 0.790 nan 8.370 nan 0.000 0.456 64 N N -1.974 116.743 118.700 0.028 0.000 2.405 64 N HA 0.227 4.967 4.740 -0.000 0.000 0.285 64 N C 0.093 175.614 175.510 0.019 0.000 1.262 64 N CA -0.717 52.347 53.050 0.023 0.000 0.773 64 N CB 0.931 39.434 38.487 0.028 0.000 1.490 64 N HN -0.270 nan 8.380 nan 0.000 0.486 65 Q N 0.108 119.917 119.800 0.015 0.000 2.297 65 Q HA -0.063 4.277 4.340 -0.000 0.000 0.208 65 Q C -0.339 175.667 176.000 0.010 0.000 0.981 65 Q CA 1.169 56.978 55.803 0.010 0.000 0.876 65 Q CB -0.258 28.485 28.738 0.008 0.000 0.921 65 Q HN 0.589 nan 8.270 nan 0.000 0.446 66 K N 0.739 121.151 120.400 0.020 0.000 2.489 66 K HA 0.115 4.435 4.320 -0.000 0.000 0.278 66 K C -0.165 176.437 176.600 0.004 0.000 1.000 66 K CA 0.089 56.390 56.287 0.023 0.000 1.012 66 K CB 0.938 33.469 32.500 0.052 0.000 0.903 66 K HN -0.114 nan 8.250 nan 0.000 0.485 67 V N 2.083 121.994 119.914 -0.006 0.000 3.126 67 V HA 0.091 4.211 4.120 -0.000 0.000 0.314 67 V C -0.851 175.221 176.094 -0.037 0.000 1.138 67 V CA -0.501 61.784 62.300 -0.026 0.000 1.034 67 V CB 1.822 33.633 31.823 -0.019 0.000 1.075 67 V HN 0.964 nan 8.190 nan 0.000 0.442 68 D N 1.907 122.273 120.400 -0.057 0.000 2.702 68 D HA -0.152 4.488 4.640 -0.000 0.000 0.233 68 D C 0.014 176.276 176.300 -0.064 0.000 1.164 68 D CA 0.779 54.742 54.000 -0.061 0.000 0.638 68 D CB -0.469 40.305 40.800 -0.043 0.000 1.041 68 D HN 0.548 nan 8.370 nan 0.000 0.422 69 Q N 0.332 120.076 119.800 -0.093 0.000 2.294 69 Q HA 0.332 4.672 4.340 -0.000 0.000 0.257 69 Q C 0.437 176.368 176.000 -0.114 0.000 0.955 69 Q CA -0.365 55.397 55.803 -0.068 0.000 0.936 69 Q CB 2.354 31.071 28.738 -0.034 0.000 1.188 69 Q HN 0.250 nan 8.270 nan 0.000 0.420 70 V N 5.701 125.585 119.914 -0.049 0.000 2.715 70 V HA 0.115 4.235 4.120 -0.000 0.000 0.299 70 V C 0.978 177.092 176.094 0.034 0.000 1.054 70 V CA 0.427 62.695 62.300 -0.053 0.000 1.077 70 V CB 0.253 31.983 31.823 -0.154 0.000 0.972 70 V HN 0.833 nan 8.190 nan 0.000 0.484 71 I N 4.026 124.639 120.570 0.072 0.000 4.197 71 I HA 0.523 4.693 4.170 -0.000 0.000 0.307 71 I C 0.387 176.657 176.117 0.253 0.000 1.236 71 I CA 0.308 61.711 61.300 0.171 0.000 1.321 71 I CB 0.782 38.809 38.000 0.046 0.000 1.309 71 I HN 0.536 nan 8.210 nan 0.000 0.450 72 I N 2.480 123.184 120.570 0.224 0.000 2.841 72 I HA 0.448 4.617 4.170 -0.000 0.000 0.298 72 I C -2.117 174.217 176.117 0.362 0.000 1.304 72 I CA -0.865 60.598 61.300 0.272 0.000 1.019 72 I CB 2.534 40.538 38.000 0.006 0.000 1.282 72 I HN 0.206 nan 8.210 nan 0.000 0.432 73 L N 4.800 126.318 121.223 0.492 0.000 2.409 73 L HA 0.645 4.985 4.340 -0.000 0.000 0.255 73 L C -1.826 175.436 176.870 0.654 0.000 1.027 73 L CA -0.862 54.291 54.840 0.522 0.000 0.834 73 L CB 1.296 43.515 42.059 0.267 0.000 1.426 73 L HN 0.561 nan 8.230 nan 0.000 0.411 74 Y N 0.813 121.328 120.300 0.359 0.000 2.329 74 Y HA 0.785 5.335 4.550 -0.000 0.000 0.328 74 Y C -0.835 175.153 175.900 0.147 0.000 0.992 74 Y CA 0.058 58.276 58.100 0.197 0.000 1.151 74 Y CB 1.661 40.079 38.460 -0.071 0.000 1.150 74 Y HN 1.000 nan 8.280 nan 0.000 0.450 75 S N 2.906 118.607 115.700 0.002 0.000 2.533 75 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 75 S C 0.104 174.666 174.600 -0.064 0.000 1.143 75 S CA -0.512 57.709 58.200 0.036 0.000 0.891 75 S CB 1.279 64.542 63.200 0.104 0.000 1.105 75 S HN 1.766 nan 8.310 nan 0.000 0.468 76 G N 1.810 110.579 108.800 -0.050 0.000 2.323 76 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.292 76 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.292 76 G C 0.099 174.902 174.900 -0.161 0.000 1.040 76 G CA 0.297 45.366 45.100 -0.051 0.000 0.942 76 G HN 1.321 nan 8.290 nan 0.000 0.506 77 D N -1.441 118.754 120.400 -0.342 0.000 2.751 77 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 77 D C 0.554 176.574 176.300 -0.467 0.000 1.149 77 D CA 2.057 55.814 54.000 -0.405 0.000 0.682 77 D CB -0.611 40.151 40.800 -0.064 0.000 1.068 77 D HN 0.857 nan 8.370 nan 0.000 0.429 78 K N -0.152 119.847 120.400 -0.667 0.000 2.525 78 K HA 0.520 4.840 4.320 -0.000 0.000 0.254 78 K C -0.018 176.270 176.600 -0.521 0.000 0.934 78 K CA -0.740 55.251 56.287 -0.495 0.000 0.802 78 K CB 2.138 34.374 32.500 -0.440 0.000 1.295 78 K HN -0.067 nan 8.250 nan 0.000 0.433 79 I N 2.928 123.312 120.570 -0.310 0.000 2.395 79 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 79 I C -0.808 175.170 176.117 -0.232 0.000 1.023 79 I CA -0.548 60.750 61.300 -0.004 0.000 1.350 79 I CB 0.354 38.503 38.000 0.249 0.000 1.409 79 I HN 0.431 nan 8.210 nan 0.000 0.507 80 Y N 3.543 123.998 120.300 0.258 0.000 2.350 80 Y HA 0.278 4.828 4.550 -0.000 0.000 0.338 80 Y C 0.010 176.099 175.900 0.315 0.000 0.961 80 Y CA -0.985 57.258 58.100 0.238 0.000 1.100 80 Y CB 1.313 39.950 38.460 0.295 0.000 1.179 80 Y HN 0.595 nan 8.280 nan 0.000 0.454 81 D N -1.082 119.485 120.400 0.279 0.000 2.620 81 D HA 0.070 4.710 4.640 -0.000 0.000 0.260 81 D C -0.388 175.974 176.300 0.103 0.000 1.367 81 D CA -0.121 54.015 54.000 0.227 0.000 0.805 81 D CB 0.131 41.019 40.800 0.148 0.000 1.096 81 D HN 0.407 nan 8.370 nan 0.000 0.488 82 D N -0.322 119.983 120.400 -0.159 0.000 3.088 82 D HA 0.192 4.832 4.640 -0.000 0.000 0.310 82 D C -0.616 175.441 176.300 -0.404 0.000 1.351 82 D CA -0.416 53.430 54.000 -0.256 0.000 0.921 82 D CB -0.212 40.424 40.800 -0.273 0.000 1.045 82 D HN 0.112 nan 8.370 nan 0.000 0.504 83 Y N -0.701 119.668 120.300 0.115 0.000 2.524 83 Y HA 0.236 4.786 4.550 -0.000 0.000 0.276 83 Y C -0.399 175.602 175.900 0.168 0.000 1.155 83 Y CA -0.457 57.716 58.100 0.122 0.000 1.165 83 Y CB 0.362 38.897 38.460 0.126 0.000 1.306 83 Y HN 0.037 nan 8.280 nan 0.000 0.522 84 Y N 3.415 123.818 120.300 0.172 0.000 2.587 84 Y HA 0.426 4.976 4.550 -0.000 0.000 0.328 84 Y C -2.134 173.803 175.900 0.061 0.000 0.980 84 Y CA -3.865 54.295 58.100 0.101 0.000 1.272 84 Y CB 1.134 39.647 38.460 0.088 0.000 1.094 84 Y HN -0.098 nan 8.280 nan 0.000 0.503 85 P HA -0.231 nan 4.420 nan 0.000 0.219 85 P C 0.545 177.709 177.300 -0.226 0.000 1.158 85 P CA 2.208 65.194 63.100 -0.190 0.000 0.895 85 P CB 0.451 32.032 31.700 -0.197 0.000 0.792 86 D N -1.788 118.339 120.400 -0.455 0.000 2.317 86 D HA -0.009 4.631 4.640 -0.000 0.000 0.211 86 D C 1.462 177.733 176.300 -0.050 0.000 0.966 86 D CA 0.622 54.467 54.000 -0.259 0.000 0.876 86 D CB -0.403 40.212 40.800 -0.309 0.000 0.927 86 D HN 0.198 nan 8.370 nan 0.000 0.519 87 L N 0.079 121.337 121.223 0.060 0.000 2.640 87 L HA 0.129 4.468 4.340 -0.000 0.000 0.230 87 L C 0.739 177.658 176.870 0.081 0.000 1.123 87 L CA -0.319 54.612 54.840 0.152 0.000 0.900 87 L CB 0.069 42.305 42.059 0.295 0.000 1.146 87 L HN -0.122 nan 8.230 nan 0.000 0.484 88 K N 1.226 121.651 120.400 0.042 0.000 2.440 88 K HA 0.061 4.381 4.320 -0.000 0.000 0.275 88 K C 1.143 177.760 176.600 0.028 0.000 1.082 88 K CA 1.108 57.413 56.287 0.030 0.000 1.135 88 K CB 0.010 32.510 32.500 0.001 0.000 0.864 88 K HN 0.249 nan 8.250 nan 0.000 0.479 89 G N 4.171 112.994 108.800 0.038 0.000 2.176 89 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 89 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 89 G C 0.387 175.320 174.900 0.054 0.000 0.979 89 G CA 0.353 45.478 45.100 0.041 0.000 0.641 89 G HN 0.710 nan 8.290 nan 0.000 0.530 90 R N -0.749 119.777 120.500 0.044 0.000 2.600 90 R HA 0.472 4.812 4.340 -0.000 0.000 0.392 90 R C -0.432 175.840 176.300 -0.046 0.000 1.032 90 R CA 0.028 56.141 56.100 0.022 0.000 1.139 90 R CB 1.637 31.944 30.300 0.012 0.000 1.400 90 R HN 0.258 nan 8.270 nan 0.000 0.566 91 V N 1.797 121.685 119.914 -0.043 0.000 2.623 91 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 91 V C -1.017 175.001 176.094 -0.126 0.000 1.054 91 V CA -1.016 61.173 62.300 -0.186 0.000 0.882 91 V CB 1.664 33.394 31.823 -0.154 0.000 1.002 91 V HN 0.470 nan 8.190 nan 0.000 0.424 92 H N 1.981 120.945 119.070 -0.177 0.000 3.012 92 H HA 0.724 5.280 4.556 -0.000 0.000 0.367 92 H C -1.403 173.823 175.328 -0.170 0.000 1.211 92 H CA -1.034 54.935 56.048 -0.133 0.000 1.139 92 H CB 0.850 30.607 29.762 -0.008 0.000 1.838 92 H HN 0.301 nan 8.280 nan 0.000 0.550 93 F N 1.095 121.149 119.950 0.174 0.000 2.529 93 F HA 0.158 4.685 4.527 -0.000 0.000 0.365 93 F C 1.946 177.880 175.800 0.224 0.000 1.102 93 F CA 0.720 58.806 58.000 0.144 0.000 1.271 93 F CB 1.395 40.500 39.000 0.174 0.000 1.120 93 F HN 0.901 nan 8.300 nan 0.000 0.579 94 T N -2.163 112.618 114.554 0.378 0.000 3.054 94 T HA 0.031 4.381 4.350 -0.000 0.000 0.259 94 T C 0.829 175.681 174.700 0.253 0.000 1.092 94 T CA 0.323 62.621 62.100 0.331 0.000 1.121 94 T CB -0.053 69.028 68.868 0.356 0.000 0.912 94 T HN 0.382 nan 8.240 nan 0.000 0.489 95 S N 2.136 117.974 115.700 0.230 0.000 2.480 95 S HA 0.333 4.803 4.470 -0.000 0.000 0.286 95 S C 1.003 175.661 174.600 0.098 0.000 1.180 95 S CA -0.727 57.556 58.200 0.138 0.000 1.075 95 S CB 0.566 63.825 63.200 0.099 0.000 0.996 95 S HN 0.566 nan 8.310 nan 0.000 0.487 96 N N 3.271 122.012 118.700 0.069 0.000 2.521 96 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 96 N C 0.036 175.563 175.510 0.027 0.000 1.146 96 N CA 0.419 53.499 53.050 0.050 0.000 0.893 96 N CB 0.158 38.668 38.487 0.038 0.000 0.975 96 N HN 0.497 nan 8.380 nan 0.000 0.451 97 D N -0.296 120.109 120.400 0.008 0.000 2.819 97 D HA 0.088 4.728 4.640 -0.000 0.000 0.326 97 D C 1.087 177.352 176.300 -0.058 0.000 1.408 97 D CA -0.266 53.724 54.000 -0.018 0.000 0.811 97 D CB 0.068 40.855 40.800 -0.022 0.000 1.148 97 D HN 0.147 nan 8.370 nan 0.000 0.457 98 L N 1.249 122.421 121.223 -0.085 0.000 2.123 98 L HA -0.277 4.063 4.340 -0.000 0.000 0.217 98 L C 2.207 178.975 176.870 -0.170 0.000 1.081 98 L CA 1.987 56.723 54.840 -0.173 0.000 0.772 98 L CB -0.125 41.697 42.059 -0.395 0.000 0.890 98 L HN 0.078 nan 8.230 nan 0.000 0.437 99 K N -0.832 119.477 120.400 -0.152 0.000 2.365 99 K HA -0.051 4.269 4.320 -0.000 0.000 0.199 99 K C 1.444 178.043 176.600 -0.001 0.000 1.045 99 K CA 1.225 57.483 56.287 -0.049 0.000 0.962 99 K CB -0.291 32.222 32.500 0.021 0.000 0.759 99 K HN 0.465 nan 8.250 nan 0.000 0.469 100 S N -0.636 115.014 115.700 -0.084 0.000 2.634 100 S HA 0.313 4.783 4.470 -0.000 0.000 0.221 100 S C 1.120 175.521 174.600 -0.331 0.000 0.952 100 S CA -0.148 57.969 58.200 -0.139 0.000 0.930 100 S CB 0.488 63.622 63.200 -0.110 0.000 0.780 100 S HN 0.615 nan 8.310 nan 0.000 0.498 101 G N 0.728 109.177 108.800 -0.585 0.000 2.370 101 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.174 101 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.174 101 G C -0.484 173.854 174.900 -0.936 0.000 1.002 101 G CA -0.108 44.167 45.100 -1.375 0.000 0.730 101 G HN 0.456 nan 8.290 nan 0.000 0.497 102 D N 1.203 121.420 120.400 -0.305 0.000 2.460 102 D HA 0.651 5.291 4.640 -0.000 0.000 0.268 102 D C 1.125 177.513 176.300 0.147 0.000 1.153 102 D CA 0.244 54.231 54.000 -0.021 0.000 0.929 102 D CB 0.513 41.314 40.800 0.002 0.000 1.015 102 D HN 0.353 nan 8.370 nan 0.000 0.502 103 A N 1.989 125.004 122.820 0.324 0.000 2.291 103 A HA 0.186 4.506 4.320 -0.000 0.000 0.220 103 A C 0.955 178.913 177.584 0.624 0.000 1.262 103 A CA -0.235 52.029 52.037 0.379 0.000 0.867 103 A CB -0.188 18.991 19.000 0.298 0.000 0.888 103 A HN 0.357 nan 8.150 nan 0.000 0.487 104 S N 0.128 116.068 115.700 0.399 0.000 2.584 104 S HA 0.485 4.955 4.470 -0.000 0.000 0.270 104 S C 0.270 174.951 174.600 0.134 0.000 1.346 104 S CA 0.190 58.521 58.200 0.218 0.000 1.018 104 S CB 0.477 63.609 63.200 -0.112 0.000 0.899 104 S HN 0.611 nan 8.310 nan 0.000 0.542 105 I N -0.843 119.543 120.570 -0.307 0.000 3.042 105 I HA 0.687 4.857 4.170 -0.000 0.000 0.310 105 I C -1.081 174.737 176.117 -0.499 0.000 1.117 105 I CA -1.192 59.811 61.300 -0.496 0.000 1.003 105 I CB 2.204 39.594 38.000 -1.016 0.000 1.228 105 I HN 0.277 nan 8.210 nan 0.000 0.443 106 N N 1.850 120.251 118.700 -0.497 0.000 2.392 106 N HA 0.526 5.266 4.740 -0.000 0.000 0.283 106 N C -1.195 174.005 175.510 -0.516 0.000 1.003 106 N CA -0.412 52.367 53.050 -0.451 0.000 0.892 106 N CB 2.240 40.470 38.487 -0.428 0.000 1.193 106 N HN 0.482 nan 8.380 nan 0.000 0.487 107 V N 2.527 122.210 119.914 -0.385 0.000 2.304 107 V HA 0.266 4.386 4.120 -0.000 0.000 0.262 107 V C 0.604 176.595 176.094 -0.173 0.000 1.061 107 V CA -0.769 61.361 62.300 -0.284 0.000 0.872 107 V CB 0.077 31.721 31.823 -0.300 0.000 1.077 107 V HN 0.776 nan 8.190 nan 0.000 0.480 108 T N 1.391 115.868 114.554 -0.128 0.000 2.904 108 T HA 0.327 4.677 4.350 -0.000 0.000 0.290 108 T C 0.557 175.243 174.700 -0.024 0.000 1.018 108 T CA -0.329 61.741 62.100 -0.050 0.000 1.075 108 T CB 0.565 69.438 68.868 0.009 0.000 0.986 108 T HN 0.696 nan 8.240 nan 0.000 0.523 109 N N 0.680 119.375 118.700 -0.010 0.000 2.641 109 N HA -0.143 4.597 4.740 -0.000 0.000 0.267 109 N C -0.581 174.930 175.510 0.001 0.000 1.087 109 N CA 0.229 53.280 53.050 0.000 0.000 0.731 109 N CB -1.708 36.784 38.487 0.008 0.000 0.886 109 N HN 0.744 nan 8.380 nan 0.000 0.547 110 L N 0.631 121.851 121.223 -0.004 0.000 2.467 110 L HA 0.140 4.480 4.340 -0.000 0.000 0.270 110 L C 1.030 177.911 176.870 0.019 0.000 1.205 110 L CA 0.226 55.069 54.840 0.005 0.000 0.828 110 L CB 0.435 42.491 42.059 -0.005 0.000 1.101 110 L HN 0.351 nan 8.230 nan 0.000 0.479 111 Q N 1.188 121.008 119.800 0.034 0.000 2.484 111 Q HA 0.307 4.647 4.340 -0.000 0.000 0.285 111 Q C 0.625 176.652 176.000 0.045 0.000 1.097 111 Q CA -0.863 54.962 55.803 0.036 0.000 0.802 111 Q CB 2.025 30.786 28.738 0.038 0.000 1.444 111 Q HN 0.499 nan 8.270 nan 0.000 0.429 112 L N 0.810 122.056 121.223 0.038 0.000 2.079 112 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 112 L C 2.215 179.116 176.870 0.052 0.000 1.081 112 L CA 2.216 57.080 54.840 0.041 0.000 0.752 112 L CB -0.900 41.177 42.059 0.030 0.000 0.896 112 L HN 0.803 nan 8.230 nan 0.000 0.433 113 S N 0.055 115.786 115.700 0.052 0.000 2.413 113 S HA -0.244 4.226 4.470 -0.000 0.000 0.237 113 S C 1.370 176.028 174.600 0.096 0.000 1.044 113 S CA 1.975 60.213 58.200 0.063 0.000 1.024 113 S CB -0.252 62.980 63.200 0.054 0.000 0.829 113 S HN 0.443 nan 8.310 nan 0.000 0.475 114 D N 0.771 121.240 120.400 0.115 0.000 2.349 114 D HA 0.224 4.864 4.640 -0.000 0.000 0.224 114 D C 0.457 176.877 176.300 0.200 0.000 1.029 114 D CA 0.050 54.158 54.000 0.180 0.000 0.879 114 D CB -0.330 40.581 40.800 0.185 0.000 0.906 114 D HN 0.501 nan 8.370 nan 0.000 0.528 115 I N 0.819 121.470 120.570 0.134 0.000 2.775 115 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 115 I C 1.344 177.525 176.117 0.106 0.000 1.203 115 I CA 0.705 62.083 61.300 0.130 0.000 1.433 115 I CB 0.520 38.570 38.000 0.083 0.000 1.354 115 I HN 0.005 nan 8.210 nan 0.000 0.579 116 G N 3.645 112.524 108.800 0.132 0.000 2.343 116 G HA2 0.164 4.124 3.960 -0.000 0.000 0.289 116 G HA3 0.164 4.124 3.960 -0.000 0.000 0.289 116 G C -1.206 173.759 174.900 0.108 0.000 1.295 116 G CA -0.854 44.272 45.100 0.044 0.000 0.869 116 G HN 0.414 nan 8.290 nan 0.000 0.522 117 T N 1.220 115.792 114.554 0.031 0.000 2.744 117 T HA 0.587 4.937 4.350 -0.000 0.000 0.291 117 T C -0.769 173.892 174.700 -0.066 0.000 0.957 117 T CA 0.174 62.348 62.100 0.124 0.000 1.002 117 T CB 0.488 69.470 68.868 0.190 0.000 0.919 117 T HN 0.348 nan 8.240 nan 0.000 0.468 118 Y N 1.854 122.173 120.300 0.032 0.000 2.376 118 Y HA 0.499 5.049 4.550 -0.000 0.000 0.325 118 Y C 0.780 176.736 175.900 0.094 0.000 1.199 118 Y CA -0.769 57.381 58.100 0.084 0.000 1.206 118 Y CB 1.248 39.782 38.460 0.123 0.000 1.229 118 Y HN 0.432 nan 8.280 nan 0.000 0.480 119 Q N 1.994 121.947 119.800 0.255 0.000 2.269 119 Q HA 0.363 4.703 4.340 -0.000 0.000 0.263 119 Q C -1.851 174.012 176.000 -0.228 0.000 0.983 119 Q CA -0.555 55.256 55.803 0.014 0.000 0.777 119 Q CB 1.811 30.525 28.738 -0.039 0.000 1.273 119 Q HN 0.883 nan 8.270 nan 0.000 0.440 120 c N 4.386 122.624 118.600 -0.603 0.000 2.307 120 c HA 0.581 5.151 4.570 -0.000 0.000 0.340 120 c C -0.495 173.254 174.090 -0.568 0.000 1.275 120 c CA -0.186 55.469 56.329 -1.124 0.000 1.811 120 c CB 0.099 41.711 42.510 -1.498 0.000 2.372 120 c HN 0.850 nan 8.230 nan 0.000 0.531 121 K N 5.213 125.326 120.400 -0.478 0.000 2.572 121 K HA 0.564 4.884 4.320 -0.000 0.000 0.244 121 K C -1.351 175.074 176.600 -0.292 0.000 0.965 121 K CA -0.390 55.718 56.287 -0.299 0.000 0.943 121 K CB 1.156 33.534 32.500 -0.204 0.000 1.154 121 K HN 0.611 nan 8.250 nan 0.000 0.447 122 V N 5.136 124.857 119.914 -0.322 0.000 2.364 122 V HA 0.289 4.409 4.120 -0.000 0.000 0.272 122 V C -0.329 175.597 176.094 -0.279 0.000 1.036 122 V CA -0.550 61.516 62.300 -0.390 0.000 0.880 122 V CB 1.004 32.436 31.823 -0.652 0.000 0.991 122 V HN 0.662 nan 8.190 nan 0.000 0.460 123 K N 4.099 124.372 120.400 -0.212 0.000 2.156 123 K HA 0.686 5.006 4.320 -0.000 0.000 0.254 123 K C -0.410 176.115 176.600 -0.125 0.000 0.950 123 K CA -0.867 55.335 56.287 -0.141 0.000 0.849 123 K CB 2.043 34.489 32.500 -0.090 0.000 1.100 123 K HN 0.470 nan 8.250 nan 0.000 0.434 124 K N 1.930 122.279 120.400 -0.085 0.000 2.987 124 K HA 0.205 4.525 4.320 -0.000 0.000 0.224 124 K C -1.202 175.382 176.600 -0.028 0.000 1.209 124 K CA -0.260 56.002 56.287 -0.041 0.000 0.971 124 K CB 1.069 33.557 32.500 -0.021 0.000 1.252 124 K HN 0.872 nan 8.250 nan 0.000 0.580 125 A N 3.135 125.939 122.820 -0.027 0.000 2.608 125 A HA 0.031 4.351 4.320 -0.000 0.000 0.239 125 A C -1.767 175.802 177.584 -0.025 0.000 1.018 125 A CA -0.306 51.716 52.037 -0.026 0.000 0.766 125 A CB -0.115 18.872 19.000 -0.021 0.000 0.928 125 A HN 0.490 nan 8.150 nan 0.000 0.512 126 P HA 0.114 nan 4.420 nan 0.000 0.253 126 P C 0.680 177.960 177.300 -0.034 0.000 1.260 126 P CA 0.777 63.859 63.100 -0.030 0.000 0.800 126 P CB -0.036 31.646 31.700 -0.030 0.000 1.162 127 G N 0.287 109.066 108.800 -0.035 0.000 2.380 127 G HA2 0.436 4.396 3.960 -0.000 0.000 0.262 127 G HA3 0.436 4.396 3.960 -0.000 0.000 0.262 127 G C -0.655 174.211 174.900 -0.057 0.000 1.243 127 G CA 0.003 45.080 45.100 -0.038 0.000 0.865 127 G HN 0.013 nan 8.290 nan 0.000 0.513 128 V N 0.424 120.304 119.914 -0.058 0.000 2.888 128 V HA 0.921 5.041 4.120 -0.000 0.000 0.309 128 V C -0.010 176.041 176.094 -0.072 0.000 1.114 128 V CA -0.695 61.559 62.300 -0.076 0.000 0.940 128 V CB 1.331 33.115 31.823 -0.065 0.000 1.021 128 V HN 1.509 nan 8.190 nan 0.000 0.426 129 A N 3.135 125.896 122.820 -0.097 0.000 2.582 129 A HA 0.873 5.193 4.320 -0.000 0.000 0.297 129 A C -1.588 175.922 177.584 -0.124 0.000 1.059 129 A CA -0.707 51.277 52.037 -0.088 0.000 0.705 129 A CB 1.699 20.659 19.000 -0.066 0.000 1.279 129 A HN 1.073 nan 8.150 nan 0.000 0.404 130 N N 1.000 119.635 118.700 -0.109 0.000 2.229 130 N HA 0.641 5.381 4.740 -0.000 0.000 0.298 130 N C -0.969 174.469 175.510 -0.121 0.000 1.114 130 N CA -0.795 52.169 53.050 -0.143 0.000 0.776 130 N CB 1.837 40.241 38.487 -0.137 0.000 1.501 130 N HN 0.699 nan 8.380 nan 0.000 0.474 131 K N 0.549 120.851 120.400 -0.163 0.000 2.207 131 K HA 0.417 4.737 4.320 -0.000 0.000 0.255 131 K C -0.963 175.568 176.600 -0.114 0.000 0.941 131 K CA -0.668 55.547 56.287 -0.120 0.000 0.825 131 K CB 1.102 33.532 32.500 -0.116 0.000 1.119 131 K HN 0.421 nan 8.250 nan 0.000 0.430 132 K N 4.351 124.695 120.400 -0.094 0.000 2.182 132 K HA 0.465 4.785 4.320 -0.000 0.000 0.262 132 K C -0.733 175.745 176.600 -0.204 0.000 0.957 132 K CA -0.715 55.493 56.287 -0.132 0.000 0.842 132 K CB 1.429 33.841 32.500 -0.146 0.000 1.099 132 K HN 0.546 nan 8.250 nan 0.000 0.438 133 I N 3.440 123.912 120.570 -0.163 0.000 2.468 133 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 133 I C -0.537 175.502 176.117 -0.129 0.000 1.039 133 I CA -0.884 60.330 61.300 -0.144 0.000 1.074 133 I CB 1.449 39.471 38.000 0.035 0.000 1.228 133 I HN 0.431 nan 8.210 nan 0.000 0.436 134 H N 6.341 125.481 119.070 0.117 0.000 2.761 134 H HA 0.317 4.873 4.556 -0.000 0.000 0.284 134 H C -0.540 174.853 175.328 0.108 0.000 1.105 134 H CA -0.660 55.456 56.048 0.113 0.000 1.352 134 H CB 1.476 31.279 29.762 0.069 0.000 1.423 134 H HN 0.318 nan 8.280 nan 0.000 0.464 135 L N 4.318 125.690 121.223 0.248 0.000 2.334 135 L HA 0.352 4.692 4.340 -0.000 0.000 0.277 135 L C -0.525 176.432 176.870 0.145 0.000 1.075 135 L CA -0.390 54.543 54.840 0.156 0.000 0.804 135 L CB 1.297 43.433 42.059 0.129 0.000 1.174 135 L HN 0.275 nan 8.230 nan 0.000 0.438 136 V N 4.759 124.728 119.914 0.090 0.000 2.876 136 V HA 0.606 4.725 4.120 -0.000 0.000 0.312 136 V C -0.927 175.197 176.094 0.050 0.000 1.085 136 V CA -0.732 61.612 62.300 0.072 0.000 0.945 136 V CB 2.309 34.169 31.823 0.060 0.000 1.017 136 V HN 0.474 nan 8.190 nan 0.000 0.428 137 V N 5.115 125.057 119.914 0.047 0.000 2.483 137 V HA 0.487 4.607 4.120 -0.000 0.000 0.297 137 V C -0.068 176.044 176.094 0.029 0.000 1.027 137 V CA -0.422 61.899 62.300 0.034 0.000 0.855 137 V CB 1.526 33.371 31.823 0.038 0.000 0.995 137 V HN 0.648 nan 8.190 nan 0.000 0.424 138 L N 0.000 121.236 121.223 0.022 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.851 54.840 0.019 0.000 0.813 138 L CB 0.000 42.069 42.059 0.016 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502