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 1f5w_1_A DATA FIRST_RESID 16 DATA SEQUENCE FARSLSITTP EEMIEKAKGE TAYLPcKFTL SPEDQGPLDI EWLISPADNQ DATA SEQUENCE KVDQVIILYS GDKIYDDYYP DLKGRVHFTS NDLKSGDASI NVTNLQLSDI DATA SEQUENCE GTYQcKVKKA PGVANKKIHL VVLV 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 0.000 175.811 175.800 0.018 0.000 0.967 16 F CA 0.000 58.011 58.000 0.018 0.000 1.383 16 F CB 0.000 39.011 39.000 0.018 0.000 1.145 17 A N 1.952 124.928 122.820 0.259 0.000 2.261 17 A HA 0.790 5.109 4.320 -0.002 0.000 0.323 17 A C 0.866 178.511 177.584 0.101 0.000 1.107 17 A CA -0.645 51.477 52.037 0.141 0.000 0.883 17 A CB 1.092 20.160 19.000 0.113 0.000 1.251 17 A HN 0.894 nan 8.150 nan 0.000 0.502 18 R N -0.233 120.301 120.500 0.057 0.000 2.148 18 R HA 0.037 4.376 4.340 -0.002 0.000 0.223 18 R C 0.219 176.526 176.300 0.012 0.000 1.088 18 R CA 1.385 57.498 56.100 0.021 0.000 0.985 18 R CB -0.152 30.157 30.300 0.016 0.000 0.880 18 R HN 0.786 nan 8.270 nan 0.000 0.451 19 S N -1.065 114.653 115.700 0.030 0.000 2.596 19 S HA 0.264 4.733 4.470 -0.002 0.000 0.270 19 S C -0.616 174.013 174.600 0.048 0.000 1.155 19 S CA -1.062 57.152 58.200 0.024 0.000 0.827 19 S CB 1.289 64.495 63.200 0.010 0.000 1.130 19 S HN 0.098 nan 8.310 nan 0.000 0.467 20 L N 2.136 123.384 121.223 0.041 0.000 2.601 20 L HA 0.298 4.637 4.340 -0.002 0.000 0.277 20 L C -0.499 176.402 176.870 0.052 0.000 1.219 20 L CA 0.714 55.589 54.840 0.058 0.000 0.915 20 L CB 0.384 42.453 42.059 0.017 0.000 1.160 20 L HN 0.878 nan 8.230 nan 0.000 0.494 21 S N 5.351 121.104 115.700 0.089 0.000 2.536 21 S HA 0.638 5.107 4.470 -0.002 0.000 0.287 21 S C -0.651 174.014 174.600 0.107 0.000 1.101 21 S CA -0.571 57.674 58.200 0.076 0.000 0.950 21 S CB 1.960 65.204 63.200 0.072 0.000 1.056 21 S HN 0.439 nan 8.310 nan 0.000 0.481 22 I N 1.826 122.438 120.570 0.071 0.000 2.433 22 I HA 0.291 4.460 4.170 -0.002 0.000 0.292 22 I C 0.099 176.248 176.117 0.054 0.000 1.001 22 I CA -0.555 60.793 61.300 0.080 0.000 1.119 22 I CB 1.977 40.000 38.000 0.037 0.000 1.289 22 I HN 0.455 nan 8.210 nan 0.000 0.438 23 T N 3.838 118.427 114.554 0.058 0.000 2.867 23 T HA 0.039 4.388 4.350 -0.002 0.000 0.297 23 T C 0.223 174.947 174.700 0.039 0.000 0.989 23 T CA 0.289 62.416 62.100 0.044 0.000 1.159 23 T CB -0.033 68.861 68.868 0.043 0.000 0.928 23 T HN 0.838 nan 8.240 nan 0.000 0.538 24 T N 4.946 119.520 114.554 0.034 0.000 3.247 24 T HA -0.081 4.268 4.350 -0.002 0.000 0.434 24 T C -1.979 172.736 174.700 0.025 0.000 0.770 24 T CA -0.261 61.859 62.100 0.033 0.000 2.236 24 T CB -0.865 68.027 68.868 0.040 0.000 1.678 24 T HN 0.490 nan 8.240 nan 0.000 0.645 25 P HA 0.123 nan 4.420 nan 0.000 0.234 25 P C 0.314 177.613 177.300 -0.002 0.000 1.167 25 P CA 0.973 64.073 63.100 -0.001 0.000 0.763 25 P CB 0.452 32.149 31.700 -0.004 0.000 0.835 26 E N 0.164 120.377 120.200 0.022 0.000 2.313 26 E HA 0.260 4.609 4.350 -0.002 0.000 0.280 26 E C -0.964 175.679 176.600 0.072 0.000 0.898 26 E CA -0.572 55.851 56.400 0.039 0.000 0.803 26 E CB 1.263 31.003 29.700 0.066 0.000 1.286 26 E HN 0.059 nan 8.360 nan 0.000 0.401 27 E N 4.141 124.389 120.200 0.080 0.000 2.447 27 E HA 0.411 4.760 4.350 -0.002 0.000 0.279 27 E C -1.300 175.386 176.600 0.144 0.000 1.053 27 E CA -1.082 55.381 56.400 0.106 0.000 0.840 27 E CB 1.534 31.276 29.700 0.070 0.000 1.409 27 E HN 0.318 nan 8.360 nan 0.000 0.461 28 M N 2.052 121.733 119.600 0.136 0.000 2.383 28 M HA 0.446 4.925 4.480 -0.002 0.000 0.325 28 M C -1.778 174.569 176.300 0.079 0.000 1.092 28 M CA -0.897 54.487 55.300 0.139 0.000 0.961 28 M CB 1.442 34.121 32.600 0.132 0.000 1.672 28 M HN 0.637 nan 8.290 nan 0.000 0.438 29 I N 4.127 124.731 120.570 0.057 0.000 2.433 29 I HA 0.399 4.568 4.170 -0.002 0.000 0.292 29 I C -0.284 175.846 176.117 0.021 0.000 1.001 29 I CA -0.326 60.990 61.300 0.026 0.000 1.119 29 I CB 1.933 39.925 38.000 -0.014 0.000 1.289 29 I HN 0.701 nan 8.210 nan 0.000 0.438 30 E N 6.400 126.613 120.200 0.022 0.000 2.248 30 E HA 0.676 5.025 4.350 -0.002 0.000 0.267 30 E C -1.428 175.179 176.600 0.012 0.000 0.877 30 E CA -0.931 55.480 56.400 0.019 0.000 0.759 30 E CB 2.938 32.653 29.700 0.025 0.000 1.182 30 E HN 0.257 nan 8.360 nan 0.000 0.418 31 K N 1.046 121.450 120.400 0.007 0.000 2.533 31 K HA 0.607 4.926 4.320 -0.002 0.000 0.272 31 K C -1.111 175.492 176.600 0.006 0.000 0.985 31 K CA -0.777 55.512 56.287 0.004 0.000 0.876 31 K CB 2.198 34.695 32.500 -0.004 0.000 1.452 31 K HN 0.706 nan 8.250 nan 0.000 0.439 32 A N 1.112 123.936 122.820 0.006 0.000 2.286 32 A HA 0.367 4.686 4.320 -0.002 0.000 0.286 32 A C -0.036 177.552 177.584 0.006 0.000 1.097 32 A CA -0.342 51.699 52.037 0.007 0.000 0.821 32 A CB 0.330 19.333 19.000 0.006 0.000 1.076 32 A HN 0.621 nan 8.150 nan 0.000 0.490 33 K N 0.143 120.547 120.400 0.008 0.000 2.550 33 K HA 0.212 4.531 4.320 -0.002 0.000 0.280 33 K C 1.258 177.862 176.600 0.007 0.000 0.987 33 K CA 1.497 57.789 56.287 0.008 0.000 1.048 33 K CB -0.179 32.327 32.500 0.010 0.000 0.879 33 K HN 1.654 nan 8.250 nan 0.000 0.491 34 G N 2.524 111.328 108.800 0.007 0.000 2.205 34 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.261 34 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.261 34 G C -0.050 174.852 174.900 0.004 0.000 0.980 34 G CA 0.548 45.651 45.100 0.006 0.000 0.632 34 G HN 0.683 nan 8.290 nan 0.000 0.533 35 E N -0.005 120.197 120.200 0.003 0.000 2.330 35 E HA 0.575 4.924 4.350 -0.002 0.000 0.256 35 E C -0.272 176.328 176.600 0.000 0.000 1.146 35 E CA -0.255 56.146 56.400 0.002 0.000 0.945 35 E CB 0.687 30.388 29.700 0.002 0.000 1.182 35 E HN 0.095 nan 8.360 nan 0.000 0.480 36 T N 0.829 115.384 114.554 0.002 0.000 2.771 36 T HA 0.473 4.822 4.350 -0.002 0.000 0.281 36 T C -0.614 174.088 174.700 0.004 0.000 0.982 36 T CA -0.617 61.484 62.100 0.003 0.000 0.978 36 T CB 1.190 70.066 68.868 0.013 0.000 0.930 36 T HN 0.477 nan 8.240 nan 0.000 0.447 37 A N 3.192 125.999 122.820 -0.021 0.000 2.301 37 A HA 0.609 4.928 4.320 -0.002 0.000 0.312 37 A C -1.050 176.533 177.584 -0.002 0.000 1.182 37 A CA -0.582 51.437 52.037 -0.031 0.000 0.826 37 A CB 0.287 19.219 19.000 -0.113 0.000 1.134 37 A HN 0.849 nan 8.150 nan 0.000 0.501 38 Y N 3.279 123.528 120.300 -0.085 0.000 2.335 38 Y HA 0.569 5.118 4.550 -0.001 0.000 0.339 38 Y C -0.924 174.931 175.900 -0.075 0.000 0.987 38 Y CA -0.878 57.177 58.100 -0.074 0.000 1.140 38 Y CB 0.919 39.359 38.460 -0.034 0.000 1.173 38 Y HN 0.505 nan 8.280 nan 0.000 0.486 39 L N 10.038 130.907 121.223 -0.589 0.000 2.301 39 L HA 0.419 4.758 4.340 -0.002 0.000 0.278 39 L C -2.442 174.165 176.870 -0.438 0.000 1.022 39 L CA -2.080 52.505 54.840 -0.427 0.000 0.854 39 L CB 1.210 43.007 42.059 -0.437 0.000 1.226 39 L HN 0.526 nan 8.230 nan 0.000 0.429 40 P HA 0.094 nan 4.420 nan 0.000 0.280 40 P C -0.699 176.664 177.300 0.104 0.000 1.244 40 P CA -0.392 62.591 63.100 -0.194 0.000 0.784 40 P CB 1.587 33.270 31.700 -0.028 0.000 0.913 41 c N 5.323 124.028 118.600 0.175 0.000 3.171 41 c HA 0.301 4.870 4.570 -0.002 0.000 0.336 41 c C -0.931 173.279 174.090 0.201 0.000 1.035 41 c CA -0.703 55.740 56.329 0.190 0.000 1.361 41 c CB -0.118 42.525 42.510 0.221 0.000 1.804 41 c HN 0.394 nan 8.230 nan 0.000 0.535 42 K N 4.868 125.347 120.400 0.132 0.000 2.265 42 K HA 0.583 4.902 4.320 -0.002 0.000 0.267 42 K C -0.572 176.083 176.600 0.092 0.000 0.994 42 K CA -0.120 56.203 56.287 0.059 0.000 0.860 42 K CB 1.288 33.800 32.500 0.020 0.000 1.099 42 K HN 0.676 nan 8.250 nan 0.000 0.448 43 F N -1.193 118.767 119.950 0.017 0.000 2.556 43 F HA 0.714 5.240 4.527 -0.001 0.000 0.327 43 F C -0.313 175.494 175.800 0.013 0.000 1.059 43 F CA -0.878 57.128 58.000 0.009 0.000 0.953 43 F CB 1.591 40.592 39.000 0.002 0.000 1.227 43 F HN 0.144 nan 8.300 nan 0.000 0.478 44 T N 3.270 117.974 114.554 0.249 0.000 2.881 44 T HA 0.569 4.918 4.350 -0.002 0.000 0.290 44 T C -0.519 174.332 174.700 0.251 0.000 1.000 44 T CA -0.574 61.622 62.100 0.160 0.000 0.978 44 T CB 1.483 70.403 68.868 0.088 0.000 0.997 44 T HN 0.588 nan 8.240 nan 0.000 0.443 45 L N 2.321 123.698 121.223 0.256 0.000 2.375 45 L HA 0.685 5.024 4.340 -0.002 0.000 0.268 45 L C 0.889 177.967 176.870 0.346 0.000 1.058 45 L CA -0.816 54.193 54.840 0.282 0.000 0.803 45 L CB 1.445 43.683 42.059 0.299 0.000 1.212 45 L HN 0.741 nan 8.230 nan 0.000 0.451 46 S N 0.018 115.855 115.700 0.229 0.000 2.718 46 S HA 0.482 4.951 4.470 -0.002 0.000 0.300 46 S C -2.172 172.372 174.600 -0.093 0.000 1.117 46 S CA -1.362 56.895 58.200 0.095 0.000 1.002 46 S CB 1.674 64.878 63.200 0.007 0.000 1.092 46 S HN 0.361 nan 8.310 nan 0.000 0.542 47 P HA -0.081 nan 4.420 nan 0.000 0.222 47 P C 1.126 178.288 177.300 -0.229 0.000 1.147 47 P CA 1.008 63.702 63.100 -0.678 0.000 0.790 47 P CB -0.067 31.153 31.700 -0.801 0.000 0.780 48 E N -0.799 119.316 120.200 -0.140 0.000 2.489 48 E HA -0.039 4.310 4.350 -0.002 0.000 0.193 48 E C -0.401 176.187 176.600 -0.021 0.000 1.057 48 E CA 0.352 56.711 56.400 -0.068 0.000 0.866 48 E CB -0.591 29.073 29.700 -0.059 0.000 0.916 48 E HN 0.187 nan 8.360 nan 0.000 0.500 49 D N 2.539 122.944 120.400 0.008 0.000 2.498 49 D HA 0.064 4.704 4.640 -0.002 0.000 0.229 49 D C 0.312 176.643 176.300 0.052 0.000 1.188 49 D CA 0.176 54.197 54.000 0.034 0.000 1.028 49 D CB 0.799 41.636 40.800 0.061 0.000 1.087 49 D HN 0.306 nan 8.370 nan 0.000 0.510 50 Q N 0.168 119.987 119.800 0.032 0.000 2.281 50 Q HA 0.188 4.527 4.340 -0.002 0.000 0.215 50 Q C 1.254 177.271 176.000 0.029 0.000 0.867 50 Q CA -0.268 55.557 55.803 0.037 0.000 0.940 50 Q CB 1.100 29.853 28.738 0.025 0.000 1.111 50 Q HN 0.305 nan 8.270 nan 0.000 0.513 51 G N 2.422 111.233 108.800 0.018 0.000 2.588 51 G HA2 0.257 4.216 3.960 -0.002 0.000 0.278 51 G HA3 0.257 4.216 3.960 -0.002 0.000 0.278 51 G C -2.460 172.449 174.900 0.016 0.000 1.307 51 G CA -0.969 44.138 45.100 0.010 0.000 1.016 51 G HN -0.074 nan 8.290 nan 0.000 0.503 52 P HA 0.148 nan 4.420 nan 0.000 0.276 52 P C -0.291 177.014 177.300 0.009 0.000 1.235 52 P CA -0.529 62.575 63.100 0.007 0.000 0.772 52 P CB 1.304 32.994 31.700 -0.016 0.000 0.871 53 L N 3.596 124.849 121.223 0.050 0.000 2.455 53 L HA 0.225 4.564 4.340 -0.002 0.000 0.272 53 L C 0.043 176.951 176.870 0.063 0.000 1.174 53 L CA 1.085 55.969 54.840 0.074 0.000 0.869 53 L CB -0.382 41.795 42.059 0.198 0.000 1.130 53 L HN 0.364 nan 8.230 nan 0.000 0.474 54 D N 5.348 125.766 120.400 0.029 0.000 2.964 54 D HA 0.442 5.081 4.640 -0.002 0.000 0.234 54 D C -1.273 175.062 176.300 0.059 0.000 1.223 54 D CA -0.278 53.748 54.000 0.043 0.000 0.889 54 D CB 1.611 42.404 40.800 -0.011 0.000 1.609 54 D HN 0.449 nan 8.370 nan 0.000 0.523 55 I N 2.215 122.894 120.570 0.182 0.000 2.499 55 I HA 0.307 4.476 4.170 -0.002 0.000 0.288 55 I C -0.389 175.900 176.117 0.287 0.000 1.048 55 I CA -0.557 60.850 61.300 0.178 0.000 1.062 55 I CB 2.519 40.666 38.000 0.245 0.000 1.238 55 I HN 0.190 nan 8.210 nan 0.000 0.426 56 E N 4.833 125.120 120.200 0.145 0.000 2.293 56 E HA 0.496 4.845 4.350 -0.002 0.000 0.270 56 E C -2.078 174.570 176.600 0.081 0.000 0.879 56 E CA -0.661 55.829 56.400 0.149 0.000 0.756 56 E CB 1.930 31.645 29.700 0.025 0.000 1.208 56 E HN 0.398 nan 8.360 nan 0.000 0.428 57 W N 3.787 125.075 121.300 -0.021 0.000 2.736 57 W HA 0.524 5.183 4.660 -0.001 0.000 0.335 57 W C -0.862 175.593 176.519 -0.107 0.000 1.059 57 W CA -0.400 56.920 57.345 -0.040 0.000 1.226 57 W CB 1.176 30.617 29.460 -0.031 0.000 1.416 57 W HN 0.330 nan 8.180 nan 0.000 0.505 58 L N 4.200 125.509 121.223 0.142 0.000 2.341 58 L HA 0.685 5.024 4.340 -0.002 0.000 0.267 58 L C -0.706 176.123 176.870 -0.068 0.000 1.009 58 L CA -1.267 53.569 54.840 -0.006 0.000 0.819 58 L CB 2.172 44.200 42.059 -0.051 0.000 1.323 58 L HN 0.379 nan 8.230 nan 0.000 0.425 59 I N 0.260 120.715 120.570 -0.192 0.000 2.569 59 I HA 0.427 4.596 4.170 -0.002 0.000 0.296 59 I C -0.716 175.261 176.117 -0.234 0.000 1.028 59 I CA -0.073 60.990 61.300 -0.395 0.000 1.082 59 I CB 2.105 39.762 38.000 -0.572 0.000 1.264 59 I HN 0.565 nan 8.210 nan 0.000 0.429 60 S N 7.910 123.480 115.700 -0.216 0.000 2.532 60 S HA 0.434 4.903 4.470 -0.002 0.000 0.256 60 S C -2.526 172.012 174.600 -0.103 0.000 1.298 60 S CA -1.052 57.079 58.200 -0.114 0.000 1.166 60 S CB 0.928 64.093 63.200 -0.059 0.000 1.022 60 S HN 0.409 nan 8.310 nan 0.000 0.480 61 P HA 0.218 nan 4.420 nan 0.000 0.271 61 P C 0.441 177.734 177.300 -0.012 0.000 1.218 61 P CA -0.250 62.815 63.100 -0.057 0.000 0.780 61 P CB 0.634 32.305 31.700 -0.049 0.000 0.901 62 A N 2.705 125.534 122.820 0.016 0.000 2.066 62 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 62 A C 1.293 178.885 177.584 0.014 0.000 1.157 62 A CA 1.502 53.553 52.037 0.024 0.000 0.670 62 A CB -0.978 18.047 19.000 0.040 0.000 0.804 62 A HN 0.617 nan 8.150 nan 0.000 0.453 63 D N -1.305 119.101 120.400 0.010 0.000 2.336 63 D HA 0.148 4.787 4.640 -0.002 0.000 0.228 63 D C 0.085 176.386 176.300 0.001 0.000 1.120 63 D CA -0.103 53.901 54.000 0.007 0.000 0.839 63 D CB -0.299 40.507 40.800 0.009 0.000 0.932 63 D HN 0.225 nan 8.370 nan 0.000 0.509 64 N N -0.678 118.019 118.700 -0.004 0.000 2.934 64 N HA 0.138 4.878 4.740 -0.002 0.000 0.253 64 N C -0.151 175.354 175.510 -0.008 0.000 1.466 64 N CA -0.449 52.597 53.050 -0.007 0.000 0.858 64 N CB 1.306 39.787 38.487 -0.011 0.000 1.459 64 N HN -0.272 nan 8.380 nan 0.000 0.532 65 Q N 0.175 119.971 119.800 -0.008 0.000 2.360 65 Q HA 0.163 4.502 4.340 -0.002 0.000 0.202 65 Q C -0.452 175.540 176.000 -0.012 0.000 0.915 65 Q CA 0.444 56.243 55.803 -0.008 0.000 0.943 65 Q CB 0.227 28.962 28.738 -0.006 0.000 1.064 65 Q HN 0.353 nan 8.270 nan 0.000 0.511 66 K N 1.289 121.679 120.400 -0.016 0.000 2.382 66 K HA 0.227 4.546 4.320 -0.002 0.000 0.275 66 K C 0.073 176.655 176.600 -0.030 0.000 1.009 66 K CA -0.066 56.208 56.287 -0.022 0.000 0.970 66 K CB 1.002 33.487 32.500 -0.025 0.000 0.934 66 K HN -0.120 nan 8.250 nan 0.000 0.479 67 V N -1.997 117.898 119.914 -0.031 0.000 3.078 67 V HA 0.339 4.458 4.120 -0.002 0.000 0.311 67 V C -0.781 175.287 176.094 -0.044 0.000 1.138 67 V CA -1.161 61.116 62.300 -0.038 0.000 1.007 67 V CB 1.912 33.719 31.823 -0.026 0.000 1.045 67 V HN 0.822 nan 8.190 nan 0.000 0.432 68 D N 0.539 120.906 120.400 -0.055 0.000 2.708 68 D HA -0.139 4.500 4.640 -0.002 0.000 0.236 68 D C 0.020 176.283 176.300 -0.061 0.000 1.146 68 D CA 1.054 55.020 54.000 -0.057 0.000 0.662 68 D CB -0.698 40.076 40.800 -0.044 0.000 1.059 68 D HN 0.783 nan 8.370 nan 0.000 0.428 69 Q N -0.083 119.674 119.800 -0.072 0.000 2.279 69 Q HA 0.354 4.693 4.340 -0.002 0.000 0.256 69 Q C 0.550 176.490 176.000 -0.099 0.000 0.937 69 Q CA -0.493 55.270 55.803 -0.066 0.000 0.933 69 Q CB 1.611 30.316 28.738 -0.055 0.000 1.189 69 Q HN 0.074 nan 8.270 nan 0.000 0.417 70 V N 4.948 124.781 119.914 -0.135 0.000 2.655 70 V HA -0.003 4.116 4.120 -0.002 0.000 0.300 70 V C 1.559 177.452 176.094 -0.334 0.000 1.044 70 V CA 0.492 62.613 62.300 -0.299 0.000 1.095 70 V CB 0.137 31.651 31.823 -0.515 0.000 0.952 70 V HN 0.805 nan 8.190 nan 0.000 0.485 71 I N 2.450 122.864 120.570 -0.261 0.000 4.312 71 I HA 0.567 4.736 4.170 -0.002 0.000 0.324 71 I C 0.396 176.477 176.117 -0.059 0.000 1.298 71 I CA 0.551 61.787 61.300 -0.106 0.000 1.231 71 I CB 0.784 38.755 38.000 -0.049 0.000 1.152 71 I HN 0.488 nan 8.210 nan 0.000 0.421 72 I N 1.241 121.730 120.570 -0.134 0.000 2.828 72 I HA 0.498 4.667 4.170 -0.002 0.000 0.295 72 I C -2.390 173.824 176.117 0.162 0.000 1.459 72 I CA -0.824 60.504 61.300 0.046 0.000 1.015 72 I CB 2.803 40.665 38.000 -0.231 0.000 1.345 72 I HN 0.103 nan 8.210 nan 0.000 0.449 73 L N 6.571 128.058 121.223 0.439 0.000 2.482 73 L HA 0.520 4.859 4.340 -0.002 0.000 0.263 73 L C -2.192 175.094 176.870 0.694 0.000 0.957 73 L CA -0.320 54.821 54.840 0.503 0.000 0.836 73 L CB 1.821 44.118 42.059 0.396 0.000 1.324 73 L HN 0.513 nan 8.230 nan 0.000 0.406 74 Y N 4.107 124.685 120.300 0.464 0.000 2.334 74 Y HA 0.783 5.332 4.550 -0.001 0.000 0.336 74 Y C -0.829 175.186 175.900 0.191 0.000 0.960 74 Y CA -0.114 58.149 58.100 0.272 0.000 1.164 74 Y CB 1.464 39.924 38.460 0.000 0.000 1.155 74 Y HN 0.708 nan 8.280 nan 0.000 0.478 75 S N 3.782 119.351 115.700 -0.218 0.000 2.543 75 S HA 0.511 4.980 4.470 -0.002 0.000 0.273 75 S C 0.064 174.531 174.600 -0.222 0.000 1.152 75 S CA -0.082 57.991 58.200 -0.212 0.000 0.910 75 S CB 0.788 63.983 63.200 -0.008 0.000 1.105 75 S HN 1.736 nan 8.310 nan 0.000 0.465 76 G N 3.417 112.077 108.800 -0.234 0.000 2.283 76 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.280 76 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.280 76 G C 0.289 175.076 174.900 -0.187 0.000 1.029 76 G CA 1.163 46.176 45.100 -0.146 0.000 0.840 76 G HN 1.516 nan 8.290 nan 0.000 0.505 77 D N -1.923 118.237 120.400 -0.401 0.000 3.012 77 D HA -0.163 4.476 4.640 -0.002 0.000 0.222 77 D C 0.556 176.798 176.300 -0.097 0.000 1.167 77 D CA 2.127 55.983 54.000 -0.241 0.000 0.854 77 D CB -0.739 40.056 40.800 -0.008 0.000 1.107 77 D HN 0.892 nan 8.370 nan 0.000 0.421 78 K N -0.042 120.248 120.400 -0.183 0.000 2.371 78 K HA 0.623 4.942 4.320 -0.002 0.000 0.251 78 K C -0.101 176.454 176.600 -0.075 0.000 0.934 78 K CA -0.937 55.271 56.287 -0.132 0.000 0.798 78 K CB 1.918 34.259 32.500 -0.266 0.000 1.204 78 K HN 0.019 nan 8.250 nan 0.000 0.427 79 I N 2.836 123.371 120.570 -0.059 0.000 2.336 79 I HA 0.249 4.418 4.170 -0.002 0.000 0.292 79 I C -1.049 174.974 176.117 -0.157 0.000 0.991 79 I CA -0.771 60.616 61.300 0.144 0.000 1.227 79 I CB 0.596 38.791 38.000 0.325 0.000 1.366 79 I HN 0.444 nan 8.210 nan 0.000 0.466 80 Y N 4.874 125.339 120.300 0.275 0.000 2.345 80 Y HA 0.242 4.791 4.550 -0.001 0.000 0.331 80 Y C 0.125 176.216 175.900 0.319 0.000 0.959 80 Y CA -0.846 57.375 58.100 0.203 0.000 1.204 80 Y CB 0.820 39.318 38.460 0.064 0.000 1.135 80 Y HN 0.625 nan 8.280 nan 0.000 0.477 81 D N -0.973 119.622 120.400 0.324 0.000 3.203 81 D HA -0.017 4.622 4.640 -0.002 0.000 0.249 81 D C 0.776 177.190 176.300 0.189 0.000 1.522 81 D CA 0.388 54.527 54.000 0.231 0.000 1.248 81 D CB -0.205 40.643 40.800 0.080 0.000 1.126 81 D HN 0.234 nan 8.370 nan 0.000 0.326 82 D N -0.675 119.795 120.400 0.117 0.000 2.310 82 D HA -0.109 4.530 4.640 -0.002 0.000 0.212 82 D C 1.524 177.855 176.300 0.052 0.000 0.965 82 D CA 0.447 54.491 54.000 0.073 0.000 0.879 82 D CB -0.425 40.419 40.800 0.073 0.000 0.921 82 D HN 0.270 nan 8.370 nan 0.000 0.510 83 Y N 0.683 120.942 120.300 -0.069 0.000 2.193 83 Y HA -0.247 4.302 4.550 -0.002 0.000 0.285 83 Y C 0.050 175.761 175.900 -0.315 0.000 1.166 83 Y CA 1.169 59.138 58.100 -0.218 0.000 1.181 83 Y CB -0.260 38.005 38.460 -0.326 0.000 0.976 83 Y HN -0.117 nan 8.280 nan 0.000 0.520 84 Y N 1.940 122.331 120.300 0.153 0.000 2.336 84 Y HA 0.210 4.759 4.550 -0.002 0.000 0.335 84 Y C -1.218 174.668 175.900 -0.024 0.000 1.046 84 Y CA -3.046 55.090 58.100 0.060 0.000 1.198 84 Y CB 0.225 38.753 38.460 0.113 0.000 1.182 84 Y HN 0.025 nan 8.280 nan 0.000 0.502 85 P HA -0.128 nan 4.420 nan 0.000 0.218 85 P C -0.311 177.005 177.300 0.027 0.000 1.149 85 P CA 1.078 64.184 63.100 0.010 0.000 0.817 85 P CB 0.351 32.039 31.700 -0.020 0.000 0.785 86 D N 1.441 121.869 120.400 0.047 0.000 2.401 86 D HA 0.080 4.719 4.640 -0.002 0.000 0.254 86 D C 1.201 177.508 176.300 0.012 0.000 1.192 86 D CA 0.250 54.259 54.000 0.015 0.000 0.885 86 D CB 0.441 41.236 40.800 -0.008 0.000 1.147 86 D HN 0.069 nan 8.370 nan 0.000 0.478 87 L N 0.913 122.138 121.223 0.003 0.000 4.232 87 L HA -0.296 4.043 4.340 -0.002 0.000 0.415 87 L C 0.876 177.729 176.870 -0.029 0.000 1.168 87 L CA 0.557 55.393 54.840 -0.007 0.000 0.966 87 L CB -1.569 40.488 42.059 -0.004 0.000 2.052 87 L HN 0.529 nan 8.230 nan 0.000 0.887 88 K N 0.733 121.126 120.400 -0.010 0.000 2.485 88 K HA 0.304 4.624 4.320 -0.002 0.000 0.277 88 K C 1.314 177.909 176.600 -0.010 0.000 0.990 88 K CA 0.485 56.765 56.287 -0.013 0.000 0.994 88 K CB 0.544 33.043 32.500 -0.001 0.000 0.906 88 K HN 0.284 nan 8.250 nan 0.000 0.488 89 G N 2.745 111.544 108.800 -0.002 0.000 2.245 89 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.264 89 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.264 89 G C 0.823 175.783 174.900 0.101 0.000 0.985 89 G CA 0.522 45.663 45.100 0.070 0.000 0.625 89 G HN 0.722 nan 8.290 nan 0.000 0.536 90 R N -1.069 119.412 120.500 -0.032 0.000 2.531 90 R HA 0.466 4.805 4.340 -0.002 0.000 0.316 90 R C -0.099 176.131 176.300 -0.116 0.000 0.955 90 R CA 0.440 56.541 56.100 0.001 0.000 1.120 90 R CB 1.699 32.002 30.300 0.005 0.000 1.361 90 R HN 0.410 nan 8.270 nan 0.000 0.534 91 V N 1.572 121.255 119.914 -0.385 0.000 2.487 91 V HA 0.437 4.556 4.120 -0.002 0.000 0.298 91 V C -1.611 174.029 176.094 -0.758 0.000 1.028 91 V CA -0.592 61.461 62.300 -0.411 0.000 0.860 91 V CB 1.493 33.145 31.823 -0.284 0.000 0.991 91 V HN 0.264 nan 8.190 nan 0.000 0.427 92 H N 4.665 123.625 119.070 -0.183 0.000 3.016 92 H HA 0.556 5.111 4.556 -0.002 0.000 0.362 92 H C -1.063 174.142 175.328 -0.205 0.000 1.233 92 H CA -0.561 55.394 56.048 -0.155 0.000 1.124 92 H CB 1.415 31.161 29.762 -0.028 0.000 1.850 92 H HN 0.561 nan 8.280 nan 0.000 0.549 93 F N 0.818 120.828 119.950 0.100 0.000 2.518 93 F HA 0.060 4.586 4.527 -0.002 0.000 0.359 93 F C 1.899 177.744 175.800 0.076 0.000 1.118 93 F CA 0.436 58.471 58.000 0.058 0.000 1.287 93 F CB 0.893 39.938 39.000 0.075 0.000 1.132 93 F HN 0.716 nan 8.300 nan 0.000 0.587 94 T N -2.367 112.357 114.554 0.283 0.000 3.009 94 T HA 0.012 4.361 4.350 -0.002 0.000 0.258 94 T C 1.009 175.807 174.700 0.164 0.000 1.063 94 T CA 0.376 62.605 62.100 0.214 0.000 1.139 94 T CB -0.140 68.911 68.868 0.305 0.000 0.890 94 T HN 0.412 nan 8.240 nan 0.000 0.471 95 S N 2.593 118.388 115.700 0.157 0.000 2.584 95 S HA 0.257 4.726 4.470 -0.002 0.000 0.273 95 S C 1.080 175.697 174.600 0.028 0.000 1.311 95 S CA -0.598 57.644 58.200 0.070 0.000 1.034 95 S CB 0.424 63.645 63.200 0.036 0.000 0.939 95 S HN 0.579 nan 8.310 nan 0.000 0.513 96 N N 2.210 120.912 118.700 0.003 0.000 2.270 96 N HA 0.110 4.849 4.740 -0.002 0.000 0.198 96 N C -0.719 174.766 175.510 -0.042 0.000 1.117 96 N CA -0.043 53.000 53.050 -0.011 0.000 0.845 96 N CB 0.109 38.594 38.487 -0.004 0.000 0.980 96 N HN 0.487 nan 8.380 nan 0.000 0.486 97 D N 0.140 120.501 120.400 -0.064 0.000 2.517 97 D HA 0.197 4.836 4.640 -0.002 0.000 0.263 97 D C 0.508 176.731 176.300 -0.129 0.000 1.233 97 D CA -0.462 53.487 54.000 -0.085 0.000 0.849 97 D CB 0.310 41.075 40.800 -0.058 0.000 1.261 97 D HN -0.175 nan 8.370 nan 0.000 0.516 98 L N 1.639 122.723 121.223 -0.232 0.000 2.127 98 L HA -0.055 4.284 4.340 -0.002 0.000 0.211 98 L C 2.188 178.992 176.870 -0.111 0.000 1.089 98 L CA 1.454 56.124 54.840 -0.283 0.000 0.757 98 L CB -0.289 41.337 42.059 -0.722 0.000 0.899 98 L HN 0.276 nan 8.230 nan 0.000 0.434 99 K N -0.758 119.593 120.400 -0.081 0.000 2.360 99 K HA -0.091 4.228 4.320 -0.002 0.000 0.201 99 K C 1.988 178.582 176.600 -0.009 0.000 1.046 99 K CA 1.241 57.557 56.287 0.049 0.000 0.945 99 K CB -0.228 32.306 32.500 0.057 0.000 0.750 99 K HN 0.457 nan 8.250 nan 0.000 0.464 100 S N -0.601 115.039 115.700 -0.100 0.000 2.607 100 S HA 0.064 4.533 4.470 -0.002 0.000 0.224 100 S C 1.291 175.693 174.600 -0.329 0.000 0.969 100 S CA 0.487 58.592 58.200 -0.157 0.000 0.927 100 S CB 0.245 63.372 63.200 -0.122 0.000 0.772 100 S HN 0.419 nan 8.310 nan 0.000 0.533 101 G N 0.445 108.877 108.800 -0.613 0.000 2.159 101 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.170 101 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.170 101 G C -0.481 173.909 174.900 -0.849 0.000 1.007 101 G CA -0.055 44.240 45.100 -1.342 0.000 0.672 101 G HN 0.555 nan 8.290 nan 0.000 0.507 102 D N 0.648 120.849 120.400 -0.331 0.000 2.464 102 D HA 0.689 5.328 4.640 -0.002 0.000 0.243 102 D C 0.909 177.287 176.300 0.130 0.000 1.104 102 D CA 0.243 54.217 54.000 -0.043 0.000 0.883 102 D CB 0.729 41.521 40.800 -0.014 0.000 1.050 102 D HN 0.400 nan 8.370 nan 0.000 0.524 103 A N 2.566 125.576 122.820 0.316 0.000 2.379 103 A HA 0.231 4.551 4.320 -0.002 0.000 0.236 103 A C 0.851 178.833 177.584 0.663 0.000 1.272 103 A CA -0.291 52.025 52.037 0.464 0.000 0.886 103 A CB -0.018 19.274 19.000 0.486 0.000 0.962 103 A HN 0.398 nan 8.150 nan 0.000 0.504 104 S N 0.375 116.331 115.700 0.427 0.000 2.573 104 S HA 0.457 4.926 4.470 -0.002 0.000 0.277 104 S C 0.208 174.901 174.600 0.155 0.000 1.346 104 S CA 0.251 58.609 58.200 0.262 0.000 1.034 104 S CB 0.408 63.619 63.200 0.018 0.000 0.879 104 S HN 0.613 nan 8.310 nan 0.000 0.528 105 I N -0.464 119.937 120.570 -0.282 0.000 2.934 105 I HA 0.660 4.829 4.170 -0.002 0.000 0.306 105 I C -0.758 175.142 176.117 -0.362 0.000 1.110 105 I CA -1.162 59.873 61.300 -0.442 0.000 1.019 105 I CB 2.279 39.683 38.000 -0.995 0.000 1.227 105 I HN 0.758 nan 8.210 nan 0.000 0.434 106 N N 2.213 120.793 118.700 -0.199 0.000 2.240 106 N HA 0.700 5.440 4.740 -0.002 0.000 0.302 106 N C -1.699 173.728 175.510 -0.138 0.000 1.106 106 N CA -0.875 52.110 53.050 -0.108 0.000 0.778 106 N CB 2.838 41.361 38.487 0.059 0.000 1.431 106 N HN 0.454 nan 8.380 nan 0.000 0.479 107 V N 1.125 120.960 119.914 -0.132 0.000 2.407 107 V HA 0.340 4.459 4.120 -0.002 0.000 0.291 107 V C 0.374 176.445 176.094 -0.038 0.000 1.018 107 V CA -0.612 61.625 62.300 -0.105 0.000 0.842 107 V CB 0.972 32.702 31.823 -0.154 0.000 0.996 107 V HN 0.918 nan 8.190 nan 0.000 0.426 108 T N 1.157 115.714 114.554 0.005 0.000 2.918 108 T HA 0.399 4.748 4.350 -0.002 0.000 0.283 108 T C 0.515 175.223 174.700 0.013 0.000 1.001 108 T CA -0.497 61.614 62.100 0.020 0.000 1.041 108 T CB 0.734 69.630 68.868 0.046 0.000 1.028 108 T HN 0.659 nan 8.240 nan 0.000 0.511 109 N N 0.512 119.220 118.700 0.012 0.000 2.669 109 N HA -0.150 4.589 4.740 -0.002 0.000 0.266 109 N C -0.593 174.922 175.510 0.009 0.000 1.024 109 N CA 0.178 53.235 53.050 0.011 0.000 0.766 109 N CB -1.625 36.871 38.487 0.015 0.000 0.898 109 N HN 0.725 nan 8.380 nan 0.000 0.548 110 L N 0.829 122.054 121.223 0.004 0.000 2.525 110 L HA -0.020 4.319 4.340 -0.002 0.000 0.278 110 L C 1.054 177.931 176.870 0.013 0.000 1.218 110 L CA 0.447 55.291 54.840 0.006 0.000 0.878 110 L CB 0.350 42.408 42.059 -0.002 0.000 1.127 110 L HN 0.297 nan 8.230 nan 0.000 0.492 111 Q N 2.952 122.764 119.800 0.020 0.000 2.297 111 Q HA 0.324 4.663 4.340 -0.002 0.000 0.268 111 Q C 0.848 176.865 176.000 0.029 0.000 1.045 111 Q CA -0.732 55.084 55.803 0.022 0.000 0.861 111 Q CB 1.962 30.714 28.738 0.022 0.000 1.344 111 Q HN 0.582 nan 8.270 nan 0.000 0.452 112 L N 0.542 121.780 121.223 0.025 0.000 2.191 112 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 112 L C 1.984 178.875 176.870 0.036 0.000 1.103 112 L CA 1.577 56.434 54.840 0.029 0.000 0.769 112 L CB -0.448 41.625 42.059 0.022 0.000 0.908 112 L HN 0.626 nan 8.230 nan 0.000 0.438 113 S N -1.693 114.026 115.700 0.032 0.000 2.547 113 S HA -0.119 4.350 4.470 -0.002 0.000 0.235 113 S C 1.229 175.859 174.600 0.049 0.000 0.980 113 S CA 0.768 58.987 58.200 0.032 0.000 0.941 113 S CB -0.304 62.909 63.200 0.021 0.000 0.763 113 S HN 0.374 nan 8.310 nan 0.000 0.532 114 D N 1.332 121.775 120.400 0.071 0.000 2.347 114 D HA 0.229 4.868 4.640 -0.002 0.000 0.213 114 D C 0.489 176.906 176.300 0.194 0.000 0.985 114 D CA 0.050 54.130 54.000 0.132 0.000 0.879 114 D CB -0.231 40.644 40.800 0.124 0.000 0.919 114 D HN 0.475 nan 8.370 nan 0.000 0.526 115 I N 0.846 121.493 120.570 0.128 0.000 2.683 115 I HA 0.244 4.413 4.170 -0.002 0.000 0.286 115 I C 1.283 177.490 176.117 0.150 0.000 1.175 115 I CA 0.568 61.953 61.300 0.143 0.000 1.429 115 I CB 0.528 38.580 38.000 0.087 0.000 1.371 115 I HN -0.000 nan 8.210 nan 0.000 0.569 116 G N 3.969 112.899 108.800 0.217 0.000 2.323 116 G HA2 0.187 4.146 3.960 -0.002 0.000 0.291 116 G HA3 0.187 4.146 3.960 -0.002 0.000 0.291 116 G C -1.268 173.771 174.900 0.231 0.000 1.278 116 G CA -0.718 44.466 45.100 0.140 0.000 0.860 116 G HN 0.378 nan 8.290 nan 0.000 0.504 117 T N 0.999 115.616 114.554 0.105 0.000 2.749 117 T HA 0.595 4.944 4.350 -0.002 0.000 0.287 117 T C -1.276 173.429 174.700 0.008 0.000 0.970 117 T CA 0.115 62.274 62.100 0.098 0.000 0.980 117 T CB 0.661 69.564 68.868 0.058 0.000 0.924 117 T HN 0.330 nan 8.240 nan 0.000 0.456 118 Y N 2.224 122.528 120.300 0.007 0.000 2.341 118 Y HA 0.478 5.027 4.550 -0.001 0.000 0.337 118 Y C 0.506 176.457 175.900 0.085 0.000 1.014 118 Y CA -0.980 57.192 58.100 0.120 0.000 1.111 118 Y CB 1.436 40.030 38.460 0.224 0.000 1.194 118 Y HN 0.512 nan 8.280 nan 0.000 0.462 119 Q N 2.569 122.464 119.800 0.158 0.000 2.331 119 Q HA 0.505 4.844 4.340 -0.002 0.000 0.267 119 Q C -1.437 174.358 176.000 -0.340 0.000 1.006 119 Q CA -0.665 55.089 55.803 -0.081 0.000 0.818 119 Q CB 1.449 30.131 28.738 -0.093 0.000 1.276 119 Q HN 0.879 nan 8.270 nan 0.000 0.450 120 c N 5.166 123.288 118.600 -0.796 0.000 2.285 120 c HA 0.528 5.097 4.570 -0.002 0.000 0.335 120 c C -0.870 172.854 174.090 -0.610 0.000 1.267 120 c CA -0.378 55.143 56.329 -1.347 0.000 1.762 120 c CB -0.574 40.929 42.510 -1.680 0.000 2.365 120 c HN 0.786 nan 8.230 nan 0.000 0.527 121 K N 5.329 125.453 120.400 -0.461 0.000 2.358 121 K HA 0.625 4.944 4.320 -0.002 0.000 0.260 121 K C -1.165 175.305 176.600 -0.217 0.000 0.956 121 K CA -0.481 55.653 56.287 -0.255 0.000 0.834 121 K CB 1.910 34.310 32.500 -0.168 0.000 1.102 121 K HN 0.498 nan 8.250 nan 0.000 0.431 122 V N 3.424 123.204 119.914 -0.222 0.000 2.417 122 V HA 0.369 4.488 4.120 -0.002 0.000 0.291 122 V C -0.364 175.596 176.094 -0.224 0.000 1.024 122 V CA -0.775 61.356 62.300 -0.283 0.000 0.861 122 V CB 1.443 32.989 31.823 -0.462 0.000 0.985 122 V HN 0.667 nan 8.190 nan 0.000 0.436 123 K N 4.236 124.521 120.400 -0.192 0.000 2.397 123 K HA 0.654 4.974 4.320 -0.002 0.000 0.253 123 K C -1.012 175.518 176.600 -0.118 0.000 0.932 123 K CA -0.813 55.398 56.287 -0.127 0.000 0.795 123 K CB 1.688 34.141 32.500 -0.079 0.000 1.159 123 K HN 0.636 nan 8.250 nan 0.000 0.424 124 K N 3.364 123.714 120.400 -0.083 0.000 2.764 124 K HA 0.307 4.626 4.320 -0.002 0.000 0.239 124 K C -1.193 175.396 176.600 -0.018 0.000 1.048 124 K CA -0.457 55.806 56.287 -0.039 0.000 1.057 124 K CB 1.261 33.748 32.500 -0.023 0.000 1.251 124 K HN 0.757 nan 8.250 nan 0.000 0.524 125 A N 3.908 126.718 122.820 -0.018 0.000 2.565 125 A HA 0.143 4.462 4.320 -0.002 0.000 0.237 125 A C -1.628 175.950 177.584 -0.009 0.000 1.053 125 A CA -0.592 51.435 52.037 -0.017 0.000 0.755 125 A CB -0.068 18.922 19.000 -0.016 0.000 0.980 125 A HN 0.619 nan 8.150 nan 0.000 0.506 126 P HA 0.089 nan 4.420 nan 0.000 0.255 126 P C 0.712 177.999 177.300 -0.022 0.000 1.248 126 P CA 0.628 63.716 63.100 -0.019 0.000 0.807 126 P CB -0.055 31.635 31.700 -0.018 0.000 1.150 127 G N 0.235 109.023 108.800 -0.021 0.000 2.432 127 G HA2 0.429 4.388 3.960 -0.002 0.000 0.257 127 G HA3 0.429 4.388 3.960 -0.002 0.000 0.257 127 G C -0.781 174.093 174.900 -0.043 0.000 1.238 127 G CA 0.006 45.091 45.100 -0.024 0.000 0.838 127 G HN 0.009 nan 8.290 nan 0.000 0.547 128 V N 0.620 120.507 119.914 -0.046 0.000 2.808 128 V HA 0.818 4.937 4.120 -0.002 0.000 0.308 128 V C 0.044 176.102 176.094 -0.060 0.000 1.099 128 V CA -0.572 61.689 62.300 -0.064 0.000 0.920 128 V CB 1.457 33.246 31.823 -0.057 0.000 1.014 128 V HN 1.297 nan 8.190 nan 0.000 0.425 129 A N 3.704 126.474 122.820 -0.083 0.000 2.539 129 A HA 0.928 5.247 4.320 -0.002 0.000 0.296 129 A C -1.195 176.327 177.584 -0.103 0.000 1.073 129 A CA -0.740 51.254 52.037 -0.071 0.000 0.700 129 A CB 1.879 20.850 19.000 -0.048 0.000 1.296 129 A HN 0.731 nan 8.150 nan 0.000 0.405 130 N N 0.748 119.392 118.700 -0.094 0.000 2.262 130 N HA 0.536 5.275 4.740 -0.002 0.000 0.295 130 N C -1.259 174.179 175.510 -0.120 0.000 1.161 130 N CA -0.533 52.441 53.050 -0.127 0.000 0.767 130 N CB 2.526 40.950 38.487 -0.105 0.000 1.499 130 N HN 0.735 nan 8.380 nan 0.000 0.476 131 K N 0.974 121.270 120.400 -0.174 0.000 2.464 131 K HA 0.431 4.750 4.320 -0.002 0.000 0.253 131 K C -1.401 175.101 176.600 -0.162 0.000 0.933 131 K CA -0.615 55.584 56.287 -0.147 0.000 0.801 131 K CB 1.925 34.337 32.500 -0.147 0.000 1.271 131 K HN 0.342 nan 8.250 nan 0.000 0.430 132 K N 3.704 124.036 120.400 -0.113 0.000 2.345 132 K HA 0.492 4.811 4.320 -0.002 0.000 0.255 132 K C -0.935 175.570 176.600 -0.157 0.000 0.934 132 K CA -0.682 55.519 56.287 -0.143 0.000 0.801 132 K CB 1.736 34.133 32.500 -0.172 0.000 1.137 132 K HN 0.473 nan 8.250 nan 0.000 0.424 133 I N 3.168 123.665 120.570 -0.122 0.000 2.436 133 I HA 0.195 4.364 4.170 -0.002 0.000 0.289 133 I C -0.417 175.612 176.117 -0.147 0.000 1.010 133 I CA -0.851 60.406 61.300 -0.071 0.000 1.098 133 I CB 1.311 39.360 38.000 0.082 0.000 1.266 133 I HN 0.463 nan 8.210 nan 0.000 0.434 134 H N 6.520 125.659 119.070 0.115 0.000 2.705 134 H HA 0.263 4.818 4.556 -0.002 0.000 0.291 134 H C -0.642 174.740 175.328 0.089 0.000 1.085 134 H CA -0.659 55.459 56.048 0.116 0.000 1.357 134 H CB 1.608 31.415 29.762 0.075 0.000 1.419 134 H HN 0.265 nan 8.280 nan 0.000 0.462 135 L N 5.136 126.475 121.223 0.193 0.000 2.276 135 L HA 0.242 4.581 4.340 -0.002 0.000 0.286 135 L C -0.670 176.263 176.870 0.106 0.000 1.061 135 L CA -0.440 54.443 54.840 0.073 0.000 0.807 135 L CB 0.993 43.012 42.059 -0.067 0.000 1.177 135 L HN 0.252 nan 8.230 nan 0.000 0.429 136 V N 5.981 125.933 119.914 0.064 0.000 2.448 136 V HA 0.508 4.627 4.120 -0.002 0.000 0.295 136 V C -0.430 175.684 176.094 0.033 0.000 1.025 136 V CA -0.725 61.609 62.300 0.056 0.000 0.859 136 V CB 1.886 33.739 31.823 0.049 0.000 0.988 136 V HN 0.492 nan 8.190 nan 0.000 0.431 137 V N 6.433 126.367 119.914 0.034 0.000 2.384 137 V HA 0.466 4.585 4.120 -0.002 0.000 0.287 137 V C -0.136 175.971 176.094 0.021 0.000 1.020 137 V CA -0.481 61.833 62.300 0.023 0.000 0.850 137 V CB 1.565 33.404 31.823 0.026 0.000 0.987 137 V HN 0.635 nan 8.190 nan 0.000 0.436 138 L N 5.606 126.839 121.223 0.016 0.000 2.312 138 L HA 0.598 4.937 4.340 -0.002 0.000 0.281 138 L C 0.358 177.236 176.870 0.012 0.000 1.070 138 L CA -0.646 54.203 54.840 0.014 0.000 0.805 138 L CB 1.616 43.682 42.059 0.013 0.000 1.174 138 L HN 0.603 nan 8.230 nan 0.000 0.434 139 V N 0.000 119.921 119.914 0.012 0.000 2.409 139 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 139 V CA 0.000 62.306 62.300 0.010 0.000 1.235 139 V CB 0.000 31.829 31.823 0.010 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556