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 2j1k_1_V DATA FIRST_RESID 17 DATA SEQUENCE ARSLSITTPE EMIEKAKGET AYLPcKFTLS PEDQGPLDIE WLISPADNQK DATA SEQUENCE VDQVIILYSG DKIYDDYYPD LKGRVHFTSN DLKSGDASIN VTNLQLSDIG DATA SEQUENCE TYQcKVKKAP GVANKKIHLV V 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.596 177.584 0.021 0.000 1.274 17 A CA 0.000 52.049 52.037 0.020 0.000 0.836 17 A CB 0.000 19.016 19.000 0.027 0.000 0.831 18 R N 0.242 120.753 120.500 0.019 0.000 2.075 18 R HA 0.114 4.454 4.340 -0.000 0.000 0.226 18 R C 0.866 177.177 176.300 0.018 0.000 1.114 18 R CA 1.824 57.933 56.100 0.016 0.000 0.972 18 R CB -0.696 29.611 30.300 0.013 0.000 0.869 18 R HN 1.083 nan 8.270 nan 0.000 0.437 19 S N -0.507 115.207 115.700 0.022 0.000 2.685 19 S HA 0.416 4.886 4.470 -0.000 0.000 0.282 19 S C -0.511 174.111 174.600 0.036 0.000 1.159 19 S CA -0.995 57.219 58.200 0.023 0.000 0.833 19 S CB 1.679 64.888 63.200 0.015 0.000 1.151 19 S HN 0.147 nan 8.310 nan 0.000 0.485 20 L N 2.904 124.147 121.223 0.033 0.000 2.385 20 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 20 L C -0.299 176.595 176.870 0.040 0.000 1.106 20 L CA 0.365 55.234 54.840 0.049 0.000 0.856 20 L CB 0.168 42.239 42.059 0.019 0.000 1.186 20 L HN 0.994 nan 8.230 nan 0.000 0.453 21 S N 4.613 120.356 115.700 0.072 0.000 2.618 21 S HA 0.669 5.139 4.470 -0.000 0.000 0.277 21 S C -0.680 173.981 174.600 0.101 0.000 1.138 21 S CA -0.981 57.253 58.200 0.057 0.000 0.844 21 S CB 1.715 64.940 63.200 0.040 0.000 1.127 21 S HN 0.438 nan 8.310 nan 0.000 0.474 22 I N 1.462 122.074 120.570 0.070 0.000 2.460 22 I HA 0.359 4.529 4.170 -0.000 0.000 0.298 22 I C -0.059 176.094 176.117 0.060 0.000 0.989 22 I CA -0.577 60.776 61.300 0.089 0.000 1.173 22 I CB 2.160 40.188 38.000 0.045 0.000 1.338 22 I HN 0.645 nan 8.210 nan 0.000 0.456 23 T N 2.829 117.422 114.554 0.065 0.000 2.869 23 T HA 0.163 4.513 4.350 -0.000 0.000 0.295 23 T C 0.077 174.803 174.700 0.043 0.000 0.987 23 T CA -0.168 61.959 62.100 0.046 0.000 1.109 23 T CB 0.391 69.284 68.868 0.042 0.000 0.932 23 T HN 0.913 nan 8.240 nan 0.000 0.518 24 T N 1.768 116.343 114.554 0.035 0.000 2.898 24 T HA -0.090 4.260 4.350 -0.000 0.000 0.464 24 T C -2.118 172.602 174.700 0.033 0.000 0.778 24 T CA -0.439 61.681 62.100 0.034 0.000 2.398 24 T CB -1.564 67.327 68.868 0.038 0.000 1.647 24 T HN 0.461 nan 8.240 nan 0.000 0.549 25 P HA 0.172 nan 4.420 nan 0.000 0.239 25 P C 0.344 177.658 177.300 0.023 0.000 1.184 25 P CA 0.962 64.070 63.100 0.013 0.000 0.760 25 P CB 0.318 32.021 31.700 0.005 0.000 0.884 26 E N -0.255 119.970 120.200 0.042 0.000 2.335 26 E HA 0.296 4.646 4.350 -0.000 0.000 0.280 26 E C -1.176 175.472 176.600 0.080 0.000 0.918 26 E CA -0.556 55.888 56.400 0.074 0.000 0.765 26 E CB 1.686 31.438 29.700 0.086 0.000 1.218 26 E HN -0.089 nan 8.360 nan 0.000 0.425 27 E N 2.851 123.120 120.200 0.114 0.000 2.383 27 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 27 E C -1.276 175.409 176.600 0.142 0.000 0.918 27 E CA -0.988 55.471 56.400 0.098 0.000 0.764 27 E CB 2.228 31.974 29.700 0.076 0.000 1.252 27 E HN 0.314 nan 8.360 nan 0.000 0.449 28 M N 2.330 121.986 119.600 0.092 0.000 2.134 28 M HA 0.456 4.936 4.480 -0.000 0.000 0.310 28 M C -0.969 175.372 176.300 0.067 0.000 0.966 28 M CA -0.019 55.339 55.300 0.096 0.000 0.922 28 M CB 1.394 34.011 32.600 0.029 0.000 1.537 28 M HN 0.284 nan 8.290 nan 0.000 0.424 29 I N 2.281 122.894 120.570 0.071 0.000 2.433 29 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 29 I C -0.333 175.804 176.117 0.032 0.000 1.001 29 I CA -0.635 60.688 61.300 0.038 0.000 1.119 29 I CB 1.841 39.848 38.000 0.012 0.000 1.289 29 I HN 0.633 nan 8.210 nan 0.000 0.438 30 E N 6.160 126.373 120.200 0.023 0.000 2.191 30 E HA 0.549 4.899 4.350 -0.000 0.000 0.274 30 E C -0.923 175.683 176.600 0.009 0.000 0.948 30 E CA -0.964 55.447 56.400 0.019 0.000 0.802 30 E CB 2.531 32.242 29.700 0.019 0.000 1.137 30 E HN 0.291 nan 8.360 nan 0.000 0.397 31 K N 0.365 120.768 120.400 0.006 0.000 2.522 31 K HA 0.652 4.972 4.320 -0.000 0.000 0.275 31 K C -1.192 175.410 176.600 0.004 0.000 1.006 31 K CA -0.835 55.452 56.287 -0.000 0.000 0.890 31 K CB 2.213 34.705 32.500 -0.014 0.000 1.475 31 K HN 0.562 nan 8.250 nan 0.000 0.441 32 A N 1.059 123.880 122.820 0.002 0.000 2.294 32 A HA 0.448 4.768 4.320 -0.000 0.000 0.330 32 A C -0.256 177.331 177.584 0.005 0.000 1.133 32 A CA -0.476 51.564 52.037 0.005 0.000 0.836 32 A CB 0.631 19.634 19.000 0.004 0.000 1.190 32 A HN 0.420 nan 8.150 nan 0.000 0.492 33 K N 0.382 120.787 120.400 0.009 0.000 2.402 33 K HA 0.240 4.560 4.320 -0.000 0.000 0.279 33 K C 1.151 177.756 176.600 0.007 0.000 1.082 33 K CA 1.576 57.869 56.287 0.010 0.000 1.080 33 K CB -0.097 32.410 32.500 0.012 0.000 0.899 33 K HN 1.533 nan 8.250 nan 0.000 0.469 34 G N 3.551 112.355 108.800 0.007 0.000 2.259 34 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 34 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 34 G C 0.140 175.041 174.900 0.001 0.000 1.001 34 G CA -0.202 44.902 45.100 0.005 0.000 0.627 34 G HN 0.599 nan 8.290 nan 0.000 0.501 35 E N 0.994 121.192 120.200 -0.002 0.000 2.376 35 E HA 0.485 4.835 4.350 -0.000 0.000 0.254 35 E C 0.571 177.162 176.600 -0.015 0.000 1.213 35 E CA 0.398 56.794 56.400 -0.007 0.000 0.945 35 E CB 0.525 30.221 29.700 -0.007 0.000 1.057 35 E HN 0.377 nan 8.360 nan 0.000 0.479 36 T N -1.670 112.873 114.554 -0.018 0.000 2.749 36 T HA 0.581 4.931 4.350 -0.000 0.000 0.287 36 T C -0.345 174.331 174.700 -0.039 0.000 0.970 36 T CA -1.022 61.058 62.100 -0.033 0.000 0.980 36 T CB 1.201 70.056 68.868 -0.021 0.000 0.924 36 T HN 0.446 nan 8.240 nan 0.000 0.456 37 A N 3.994 126.766 122.820 -0.080 0.000 2.320 37 A HA 0.510 4.830 4.320 -0.000 0.000 0.287 37 A C -0.685 176.843 177.584 -0.093 0.000 1.181 37 A CA -0.735 51.245 52.037 -0.096 0.000 0.831 37 A CB -0.047 18.847 19.000 -0.176 0.000 1.102 37 A HN 0.937 nan 8.150 nan 0.000 0.513 38 Y N 3.815 124.017 120.300 -0.163 0.000 2.367 38 Y HA 0.525 5.075 4.550 -0.000 0.000 0.342 38 Y C -0.712 175.093 175.900 -0.159 0.000 0.979 38 Y CA -0.891 57.109 58.100 -0.166 0.000 1.161 38 Y CB 0.784 39.184 38.460 -0.100 0.000 1.155 38 Y HN 0.520 nan 8.280 nan 0.000 0.503 39 L N 10.077 130.896 121.223 -0.673 0.000 2.283 39 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 39 L C -2.424 174.118 176.870 -0.546 0.000 1.033 39 L CA -2.063 52.457 54.840 -0.534 0.000 0.848 39 L CB 1.080 42.788 42.059 -0.585 0.000 1.226 39 L HN 0.519 nan 8.230 nan 0.000 0.429 40 P HA 0.072 nan 4.420 nan 0.000 0.281 40 P C -0.708 176.655 177.300 0.105 0.000 1.252 40 P CA -0.349 62.605 63.100 -0.244 0.000 0.778 40 P CB 1.552 33.192 31.700 -0.101 0.000 0.895 41 c N 5.419 124.146 118.600 0.211 0.000 2.978 41 c HA 0.426 4.996 4.570 -0.000 0.000 0.274 41 c C -0.491 173.749 174.090 0.250 0.000 1.087 41 c CA -0.596 55.885 56.329 0.254 0.000 1.453 41 c CB -0.880 41.842 42.510 0.352 0.000 1.838 41 c HN 0.408 nan 8.230 nan 0.000 0.470 42 K N 4.131 124.627 120.400 0.160 0.000 2.159 42 K HA 0.805 5.125 4.320 -0.000 0.000 0.266 42 K C -0.454 176.226 176.600 0.135 0.000 0.975 42 K CA -0.068 56.266 56.287 0.078 0.000 0.865 42 K CB 0.863 33.377 32.500 0.023 0.000 1.087 42 K HN 0.619 nan 8.250 nan 0.000 0.446 43 F N -1.820 118.141 119.950 0.018 0.000 2.629 43 F HA 0.728 5.255 4.527 -0.000 0.000 0.316 43 F C -0.573 175.231 175.800 0.006 0.000 1.081 43 F CA -0.942 57.061 58.000 0.005 0.000 0.954 43 F CB 1.549 40.547 39.000 -0.004 0.000 1.337 43 F HN 0.232 nan 8.300 nan 0.000 0.474 44 T N 2.627 117.301 114.554 0.200 0.000 2.887 44 T HA 0.649 4.999 4.350 -0.000 0.000 0.288 44 T C -0.636 174.181 174.700 0.195 0.000 1.021 44 T CA -0.658 61.506 62.100 0.106 0.000 1.000 44 T CB 1.747 70.644 68.868 0.050 0.000 1.034 44 T HN 0.590 nan 8.240 nan 0.000 0.467 45 L N 2.356 123.665 121.223 0.142 0.000 2.325 45 L HA 0.664 5.003 4.340 -0.000 0.000 0.278 45 L C 0.696 177.609 176.870 0.071 0.000 1.023 45 L CA -0.820 54.098 54.840 0.130 0.000 0.811 45 L CB 1.777 43.919 42.059 0.138 0.000 1.249 45 L HN 0.789 nan 8.230 nan 0.000 0.431 46 S N 1.132 116.866 115.700 0.057 0.000 2.718 46 S HA 0.528 4.998 4.470 -0.000 0.000 0.300 46 S C -2.155 172.464 174.600 0.032 0.000 1.117 46 S CA -1.352 56.870 58.200 0.037 0.000 1.002 46 S CB 1.778 64.995 63.200 0.029 0.000 1.092 46 S HN 0.376 nan 8.310 nan 0.000 0.542 47 P HA -0.097 nan 4.420 nan 0.000 0.220 47 P C 1.345 178.656 177.300 0.019 0.000 1.148 47 P CA 1.198 64.310 63.100 0.021 0.000 0.803 47 P CB -0.115 31.594 31.700 0.016 0.000 0.782 48 E N -0.073 120.138 120.200 0.017 0.000 2.204 48 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 48 E C -0.066 176.543 176.600 0.015 0.000 0.989 48 E CA 0.723 57.131 56.400 0.013 0.000 0.824 48 E CB -0.768 28.938 29.700 0.010 0.000 0.756 48 E HN 0.181 nan 8.360 nan 0.000 0.477 49 D N 2.001 122.414 120.400 0.021 0.000 2.498 49 D HA 0.038 4.677 4.640 -0.000 0.000 0.229 49 D C 0.080 176.395 176.300 0.025 0.000 1.188 49 D CA 0.322 54.335 54.000 0.022 0.000 1.028 49 D CB 0.997 41.818 40.800 0.034 0.000 1.087 49 D HN 0.350 nan 8.370 nan 0.000 0.510 50 Q N 0.207 120.017 119.800 0.017 0.000 2.217 50 Q HA 0.191 4.531 4.340 -0.000 0.000 0.217 50 Q C 1.171 177.179 176.000 0.014 0.000 0.844 50 Q CA -0.339 55.475 55.803 0.017 0.000 0.957 50 Q CB 1.239 29.985 28.738 0.013 0.000 1.127 50 Q HN 0.330 nan 8.270 nan 0.000 0.503 51 G N 2.236 111.041 108.800 0.009 0.000 2.621 51 G HA2 0.264 4.224 3.960 -0.000 0.000 0.271 51 G HA3 0.264 4.224 3.960 -0.000 0.000 0.271 51 G C -2.424 172.482 174.900 0.010 0.000 1.236 51 G CA -0.863 44.240 45.100 0.004 0.000 0.958 51 G HN -0.056 nan 8.290 nan 0.000 0.512 52 P HA 0.155 nan 4.420 nan 0.000 0.275 52 P C -0.448 176.860 177.300 0.013 0.000 1.227 52 P CA -0.576 62.530 63.100 0.010 0.000 0.781 52 P CB 1.299 32.998 31.700 -0.003 0.000 0.906 53 L N 3.138 124.386 121.223 0.041 0.000 2.410 53 L HA 0.268 4.608 4.340 -0.000 0.000 0.273 53 L C -0.168 176.737 176.870 0.058 0.000 1.144 53 L CA 0.894 55.773 54.840 0.064 0.000 0.863 53 L CB -0.603 41.559 42.059 0.171 0.000 1.140 53 L HN 0.242 nan 8.230 nan 0.000 0.463 54 D N 5.565 125.976 120.400 0.018 0.000 2.473 54 D HA 0.445 5.085 4.640 -0.000 0.000 0.253 54 D C -1.006 175.301 176.300 0.011 0.000 1.233 54 D CA -0.035 53.974 54.000 0.016 0.000 0.908 54 D CB 0.867 41.653 40.800 -0.023 0.000 1.170 54 D HN 0.422 nan 8.370 nan 0.000 0.558 55 I N 2.638 123.277 120.570 0.115 0.000 2.509 55 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 55 I C -0.171 176.068 176.117 0.203 0.000 1.020 55 I CA -0.784 60.585 61.300 0.115 0.000 1.088 55 I CB 2.129 40.233 38.000 0.173 0.000 1.267 55 I HN 0.279 nan 8.210 nan 0.000 0.430 56 E N 4.207 124.473 120.200 0.110 0.000 2.356 56 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 56 E C -2.180 174.446 176.600 0.043 0.000 0.904 56 E CA -0.908 55.582 56.400 0.151 0.000 0.757 56 E CB 1.712 31.431 29.700 0.033 0.000 1.232 56 E HN 0.375 nan 8.360 nan 0.000 0.442 57 W N 2.424 123.756 121.300 0.053 0.000 2.573 57 W HA 0.541 5.201 4.660 -0.000 0.000 0.326 57 W C -0.746 175.737 176.519 -0.060 0.000 1.049 57 W CA -0.480 56.864 57.345 -0.002 0.000 1.220 57 W CB 1.548 30.995 29.460 -0.022 0.000 1.373 57 W HN 0.379 nan 8.180 nan 0.000 0.507 58 L N 4.776 126.058 121.223 0.098 0.000 2.341 58 L HA 0.650 4.990 4.340 -0.000 0.000 0.267 58 L C -0.773 176.017 176.870 -0.133 0.000 1.009 58 L CA -1.277 53.536 54.840 -0.045 0.000 0.819 58 L CB 2.174 44.175 42.059 -0.097 0.000 1.323 58 L HN 0.339 nan 8.230 nan 0.000 0.425 59 I N 0.665 121.049 120.570 -0.309 0.000 2.436 59 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 59 I C -0.552 175.334 176.117 -0.385 0.000 1.010 59 I CA 0.006 60.969 61.300 -0.561 0.000 1.098 59 I CB 1.813 39.288 38.000 -0.876 0.000 1.266 59 I HN 0.518 nan 8.210 nan 0.000 0.434 60 S N 9.294 124.792 115.700 -0.337 0.000 2.567 60 S HA 0.383 4.853 4.470 -0.000 0.000 0.262 60 S C -2.426 172.060 174.600 -0.190 0.000 1.237 60 S CA -1.128 56.952 58.200 -0.200 0.000 1.093 60 S CB 0.381 63.496 63.200 -0.141 0.000 1.095 60 S HN 0.464 nan 8.310 nan 0.000 0.489 61 P HA 0.183 nan 4.420 nan 0.000 0.271 61 P C 0.515 177.801 177.300 -0.024 0.000 1.218 61 P CA -0.232 62.818 63.100 -0.084 0.000 0.780 61 P CB 0.987 32.691 31.700 0.007 0.000 0.901 62 A N 3.533 126.354 122.820 0.001 0.000 1.930 62 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 62 A C 1.664 179.263 177.584 0.025 0.000 1.175 62 A CA 1.748 53.797 52.037 0.020 0.000 0.627 62 A CB -1.069 17.953 19.000 0.036 0.000 0.815 62 A HN 0.658 nan 8.150 nan 0.000 0.443 63 D N -0.640 119.780 120.400 0.033 0.000 2.317 63 D HA -0.026 4.614 4.640 -0.000 0.000 0.211 63 D C 0.073 176.392 176.300 0.031 0.000 0.966 63 D CA 0.460 54.480 54.000 0.034 0.000 0.876 63 D CB -0.321 40.504 40.800 0.042 0.000 0.927 63 D HN 0.427 nan 8.370 nan 0.000 0.519 64 N N -0.129 118.592 118.700 0.034 0.000 2.362 64 N HA 0.115 4.855 4.740 -0.000 0.000 0.299 64 N C 0.710 176.232 175.510 0.021 0.000 1.170 64 N CA -0.621 52.448 53.050 0.031 0.000 0.825 64 N CB 1.892 40.408 38.487 0.049 0.000 1.299 64 N HN -0.226 nan 8.380 nan 0.000 0.502 65 Q N 0.343 120.153 119.800 0.017 0.000 2.167 65 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 65 Q C -0.205 175.802 176.000 0.010 0.000 0.970 65 Q CA 1.029 56.839 55.803 0.011 0.000 0.855 65 Q CB -0.139 28.604 28.738 0.009 0.000 0.911 65 Q HN 0.584 nan 8.270 nan 0.000 0.438 66 K N 0.447 120.859 120.400 0.020 0.000 2.382 66 K HA 0.296 4.616 4.320 -0.000 0.000 0.275 66 K C -0.305 176.302 176.600 0.012 0.000 1.009 66 K CA -0.074 56.227 56.287 0.023 0.000 0.970 66 K CB 1.330 33.857 32.500 0.045 0.000 0.934 66 K HN -0.170 nan 8.250 nan 0.000 0.479 67 V N 1.905 121.817 119.914 -0.004 0.000 3.078 67 V HA 0.152 4.272 4.120 -0.000 0.000 0.311 67 V C -1.301 174.767 176.094 -0.043 0.000 1.138 67 V CA -0.438 61.842 62.300 -0.033 0.000 1.007 67 V CB 1.615 33.419 31.823 -0.032 0.000 1.045 67 V HN 1.044 nan 8.190 nan 0.000 0.432 68 D N 2.400 122.754 120.400 -0.076 0.000 2.689 68 D HA -0.125 4.515 4.640 -0.000 0.000 0.237 68 D C -0.229 176.029 176.300 -0.070 0.000 1.148 68 D CA 0.835 54.786 54.000 -0.083 0.000 0.656 68 D CB -0.597 40.163 40.800 -0.066 0.000 1.050 68 D HN 0.498 nan 8.370 nan 0.000 0.426 69 Q N -0.060 119.692 119.800 -0.079 0.000 2.296 69 Q HA 0.370 4.710 4.340 -0.000 0.000 0.257 69 Q C 0.377 176.338 176.000 -0.064 0.000 0.942 69 Q CA -0.651 55.140 55.803 -0.021 0.000 0.939 69 Q CB 1.521 30.322 28.738 0.104 0.000 1.198 69 Q HN 0.129 nan 8.270 nan 0.000 0.429 70 V N 4.571 124.458 119.914 -0.045 0.000 2.617 70 V HA -0.056 4.064 4.120 -0.000 0.000 0.304 70 V C 1.609 177.726 176.094 0.038 0.000 1.040 70 V CA 0.568 62.818 62.300 -0.084 0.000 1.149 70 V CB -0.510 31.113 31.823 -0.332 0.000 0.914 70 V HN 0.812 nan 8.190 nan 0.000 0.487 71 I N 1.853 122.461 120.570 0.064 0.000 3.883 71 I HA 0.563 4.733 4.170 -0.000 0.000 0.305 71 I C 0.544 176.802 176.117 0.236 0.000 1.247 71 I CA 0.613 61.998 61.300 0.140 0.000 1.350 71 I CB 0.733 38.732 38.000 -0.001 0.000 1.194 71 I HN 0.505 nan 8.210 nan 0.000 0.441 72 I N 0.946 121.654 120.570 0.229 0.000 2.882 72 I HA 0.479 4.649 4.170 -0.000 0.000 0.298 72 I C -2.320 174.041 176.117 0.406 0.000 1.462 72 I CA -0.816 60.657 61.300 0.288 0.000 1.000 72 I CB 2.962 40.943 38.000 -0.032 0.000 1.340 72 I HN 0.073 nan 8.210 nan 0.000 0.462 73 L N 6.205 127.776 121.223 0.580 0.000 2.455 73 L HA 0.538 4.878 4.340 -0.000 0.000 0.264 73 L C -2.107 175.173 176.870 0.682 0.000 0.968 73 L CA -0.353 54.828 54.840 0.570 0.000 0.827 73 L CB 1.861 44.169 42.059 0.416 0.000 1.317 73 L HN 0.501 nan 8.230 nan 0.000 0.407 74 Y N 3.620 124.142 120.300 0.370 0.000 2.326 74 Y HA 0.767 5.317 4.550 -0.000 0.000 0.331 74 Y C -0.861 175.128 175.900 0.147 0.000 0.962 74 Y CA -0.088 58.104 58.100 0.154 0.000 1.167 74 Y CB 1.633 39.981 38.460 -0.187 0.000 1.148 74 Y HN 0.647 nan 8.280 nan 0.000 0.463 75 S N 3.555 119.137 115.700 -0.195 0.000 2.546 75 S HA 0.519 4.989 4.470 -0.000 0.000 0.272 75 S C -0.061 174.422 174.600 -0.196 0.000 1.140 75 S CA -0.124 57.993 58.200 -0.138 0.000 0.920 75 S CB 0.984 64.212 63.200 0.047 0.000 1.083 75 S HN 1.551 nan 8.310 nan 0.000 0.476 76 G N 3.536 112.218 108.800 -0.196 0.000 2.366 76 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.299 76 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.299 76 G C 0.101 174.885 174.900 -0.194 0.000 1.020 76 G CA 0.895 45.916 45.100 -0.131 0.000 1.026 76 G HN 1.158 nan 8.290 nan 0.000 0.512 77 D N -2.090 118.073 120.400 -0.396 0.000 3.012 77 D HA -0.153 4.487 4.640 -0.000 0.000 0.222 77 D C 0.741 176.889 176.300 -0.254 0.000 1.167 77 D CA 2.130 55.954 54.000 -0.294 0.000 0.854 77 D CB -0.555 40.217 40.800 -0.048 0.000 1.107 77 D HN 0.894 nan 8.370 nan 0.000 0.421 78 K N -0.462 119.696 120.400 -0.403 0.000 2.435 78 K HA 0.708 5.028 4.320 -0.000 0.000 0.251 78 K C -0.440 175.973 176.600 -0.311 0.000 0.954 78 K CA -0.888 55.223 56.287 -0.293 0.000 0.820 78 K CB 2.115 34.423 32.500 -0.319 0.000 1.292 78 K HN -0.087 nan 8.250 nan 0.000 0.436 79 I N 2.269 122.676 120.570 -0.273 0.000 2.378 79 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 79 I C -1.218 174.742 176.117 -0.261 0.000 0.992 79 I CA -0.728 60.571 61.300 -0.001 0.000 1.154 79 I CB 0.829 38.965 38.000 0.227 0.000 1.315 79 I HN 0.427 nan 8.210 nan 0.000 0.448 80 Y N 4.008 124.483 120.300 0.291 0.000 2.331 80 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 80 Y C -0.030 176.045 175.900 0.292 0.000 0.960 80 Y CA -0.982 57.258 58.100 0.234 0.000 1.130 80 Y CB 1.267 39.897 38.460 0.283 0.000 1.164 80 Y HN 0.600 nan 8.280 nan 0.000 0.458 81 D N -0.738 119.790 120.400 0.213 0.000 2.636 81 D HA 0.035 4.675 4.640 -0.000 0.000 0.270 81 D C -0.378 175.956 176.300 0.055 0.000 1.430 81 D CA -0.026 54.084 54.000 0.183 0.000 0.796 81 D CB 0.211 41.100 40.800 0.149 0.000 1.117 81 D HN 0.447 nan 8.370 nan 0.000 0.480 82 D N 0.113 120.412 120.400 -0.168 0.000 2.943 82 D HA 0.114 4.754 4.640 -0.000 0.000 0.347 82 D C -0.360 175.786 176.300 -0.257 0.000 1.305 82 D CA -0.339 53.566 54.000 -0.157 0.000 0.870 82 D CB 0.095 40.815 40.800 -0.133 0.000 1.081 82 D HN 0.058 nan 8.370 nan 0.000 0.492 83 Y N -0.405 119.970 120.300 0.126 0.000 2.447 83 Y HA 0.133 4.683 4.550 -0.000 0.000 0.286 83 Y C 0.440 176.424 175.900 0.141 0.000 1.153 83 Y CA 0.009 58.184 58.100 0.126 0.000 1.241 83 Y CB 0.052 38.599 38.460 0.146 0.000 1.284 83 Y HN 0.057 nan 8.280 nan 0.000 0.520 84 Y N 4.791 125.216 120.300 0.207 0.000 2.535 84 Y HA 0.271 4.821 4.550 -0.000 0.000 0.349 84 Y C -1.712 174.232 175.900 0.074 0.000 0.992 84 Y CA -3.499 54.670 58.100 0.115 0.000 1.248 84 Y CB 0.886 39.405 38.460 0.098 0.000 1.124 84 Y HN -0.010 nan 8.280 nan 0.000 0.520 85 P HA -0.110 nan 4.420 nan 0.000 0.223 85 P C 0.645 177.895 177.300 -0.083 0.000 1.151 85 P CA 1.165 64.211 63.100 -0.091 0.000 0.787 85 P CB 0.621 32.253 31.700 -0.113 0.000 0.788 86 D N 0.110 120.399 120.400 -0.185 0.000 2.178 86 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 86 D C 1.464 177.830 176.300 0.110 0.000 0.974 86 D CA 0.928 54.906 54.000 -0.037 0.000 0.841 86 D CB -0.399 40.380 40.800 -0.036 0.000 0.953 86 D HN 0.250 nan 8.370 nan 0.000 0.478 87 L N 0.341 121.696 121.223 0.220 0.000 2.783 87 L HA 0.149 4.489 4.340 -0.000 0.000 0.236 87 L C 0.442 177.385 176.870 0.121 0.000 1.225 87 L CA -0.496 54.456 54.840 0.186 0.000 1.026 87 L CB -0.000 42.199 42.059 0.234 0.000 1.314 87 L HN -0.234 nan 8.230 nan 0.000 0.489 88 K N 1.486 121.937 120.400 0.085 0.000 2.437 88 K HA 0.155 4.475 4.320 -0.000 0.000 0.277 88 K C 1.266 177.898 176.600 0.054 0.000 1.073 88 K CA 1.119 57.441 56.287 0.059 0.000 1.105 88 K CB -0.051 32.467 32.500 0.030 0.000 0.881 88 K HN 0.306 nan 8.250 nan 0.000 0.475 89 G N 4.235 113.069 108.800 0.057 0.000 2.184 89 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 89 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 89 G C 0.680 175.629 174.900 0.082 0.000 0.975 89 G CA 0.567 45.700 45.100 0.055 0.000 0.642 89 G HN 0.676 nan 8.290 nan 0.000 0.536 90 R N -0.846 119.705 120.500 0.086 0.000 2.437 90 R HA 0.396 4.736 4.340 -0.000 0.000 0.257 90 R C -0.006 176.315 176.300 0.036 0.000 0.927 90 R CA 0.226 56.375 56.100 0.082 0.000 1.078 90 R CB 1.310 31.641 30.300 0.052 0.000 1.161 90 R HN 0.295 nan 8.270 nan 0.000 0.529 91 V N 2.912 122.849 119.914 0.039 0.000 2.540 91 V HA 0.361 4.481 4.120 -0.000 0.000 0.302 91 V C -0.458 175.608 176.094 -0.046 0.000 1.035 91 V CA -0.824 61.405 62.300 -0.120 0.000 0.873 91 V CB 1.682 33.429 31.823 -0.127 0.000 0.992 91 V HN 0.308 nan 8.190 nan 0.000 0.428 92 H N 2.298 121.241 119.070 -0.212 0.000 3.085 92 H HA 0.442 4.998 4.556 -0.000 0.000 0.356 92 H C -1.539 173.657 175.328 -0.221 0.000 1.178 92 H CA -0.963 54.982 56.048 -0.170 0.000 1.214 92 H CB 0.860 30.602 29.762 -0.032 0.000 1.881 92 H HN 0.356 nan 8.280 nan 0.000 0.538 93 F N 1.950 121.934 119.950 0.057 0.000 2.578 93 F HA 0.022 4.549 4.527 -0.000 0.000 0.376 93 F C 2.238 178.085 175.800 0.078 0.000 1.085 93 F CA 0.888 58.898 58.000 0.016 0.000 1.260 93 F CB 1.121 40.148 39.000 0.044 0.000 1.095 93 F HN 0.760 nan 8.300 nan 0.000 0.573 94 T N -1.770 112.925 114.554 0.234 0.000 2.942 94 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 94 T C 1.079 175.884 174.700 0.176 0.000 1.062 94 T CA 0.496 62.725 62.100 0.214 0.000 1.139 94 T CB -0.175 68.854 68.868 0.268 0.000 0.883 94 T HN 0.423 nan 8.240 nan 0.000 0.468 95 S N 2.471 118.272 115.700 0.168 0.000 2.564 95 S HA 0.165 4.635 4.470 -0.000 0.000 0.278 95 S C 1.449 176.081 174.600 0.053 0.000 1.333 95 S CA -0.573 57.678 58.200 0.085 0.000 1.048 95 S CB 0.306 63.531 63.200 0.042 0.000 0.900 95 S HN 0.613 nan 8.310 nan 0.000 0.505 96 N N 3.043 121.761 118.700 0.030 0.000 2.494 96 N HA -0.016 4.724 4.740 -0.000 0.000 0.182 96 N C -0.453 175.053 175.510 -0.006 0.000 1.076 96 N CA 0.339 53.399 53.050 0.017 0.000 0.908 96 N CB -0.129 38.367 38.487 0.015 0.000 0.967 96 N HN 0.552 nan 8.380 nan 0.000 0.449 97 D N -0.315 120.067 120.400 -0.029 0.000 2.381 97 D HA 0.250 4.890 4.640 -0.000 0.000 0.245 97 D C 0.470 176.712 176.300 -0.097 0.000 1.297 97 D CA -0.459 53.512 54.000 -0.049 0.000 0.931 97 D CB 0.569 41.351 40.800 -0.029 0.000 1.334 97 D HN -0.173 nan 8.370 nan 0.000 0.535 98 L N 2.786 123.895 121.223 -0.189 0.000 2.027 98 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 98 L C 2.567 179.366 176.870 -0.119 0.000 1.074 98 L CA 1.313 55.995 54.840 -0.262 0.000 0.745 98 L CB -0.419 41.206 42.059 -0.723 0.000 0.898 98 L HN 0.433 nan 8.230 nan 0.000 0.433 99 K N -1.274 119.088 120.400 -0.063 0.000 2.286 99 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 99 K C 1.809 178.426 176.600 0.028 0.000 1.045 99 K CA 1.712 58.050 56.287 0.085 0.000 0.935 99 K CB -0.608 31.963 32.500 0.119 0.000 0.737 99 K HN 0.138 nan 8.250 nan 0.000 0.460 100 S N 0.155 115.816 115.700 -0.064 0.000 2.607 100 S HA 0.104 4.574 4.470 -0.000 0.000 0.224 100 S C 1.053 175.486 174.600 -0.278 0.000 0.969 100 S CA 0.673 58.804 58.200 -0.115 0.000 0.927 100 S CB 0.232 63.382 63.200 -0.084 0.000 0.772 100 S HN 0.758 nan 8.310 nan 0.000 0.533 101 G N 1.379 109.862 108.800 -0.528 0.000 2.155 101 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.130 101 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.130 101 G C -0.595 173.753 174.900 -0.920 0.000 1.027 101 G CA -0.250 44.108 45.100 -1.235 0.000 0.705 101 G HN 0.383 nan 8.290 nan 0.000 0.496 102 D N 0.646 120.805 120.400 -0.403 0.000 2.408 102 D HA 0.646 5.286 4.640 -0.000 0.000 0.261 102 D C 0.759 177.127 176.300 0.114 0.000 1.190 102 D CA 0.223 54.172 54.000 -0.084 0.000 0.910 102 D CB 0.696 41.477 40.800 -0.032 0.000 1.097 102 D HN 0.432 nan 8.370 nan 0.000 0.522 103 A N 2.453 125.469 122.820 0.325 0.000 2.532 103 A HA 0.309 4.629 4.320 -0.000 0.000 0.273 103 A C 0.588 178.546 177.584 0.623 0.000 1.342 103 A CA -0.374 51.956 52.037 0.488 0.000 0.929 103 A CB -0.090 19.238 19.000 0.547 0.000 1.051 103 A HN 0.342 nan 8.150 nan 0.000 0.521 104 S N 0.420 116.339 115.700 0.364 0.000 2.580 104 S HA 0.572 5.042 4.470 -0.000 0.000 0.274 104 S C 0.255 174.852 174.600 -0.005 0.000 1.329 104 S CA -0.119 58.165 58.200 0.141 0.000 1.036 104 S CB 0.677 63.871 63.200 -0.010 0.000 0.919 104 S HN 0.623 nan 8.310 nan 0.000 0.515 105 I N -0.379 119.922 120.570 -0.448 0.000 3.239 105 I HA 0.695 4.865 4.170 -0.000 0.000 0.314 105 I C -0.923 174.878 176.117 -0.526 0.000 1.126 105 I CA -1.243 59.695 61.300 -0.604 0.000 0.973 105 I CB 2.243 39.576 38.000 -1.113 0.000 1.252 105 I HN 0.743 nan 8.210 nan 0.000 0.463 106 N N 0.723 119.114 118.700 -0.516 0.000 2.242 106 N HA 0.575 5.315 4.740 -0.000 0.000 0.292 106 N C -1.688 173.543 175.510 -0.465 0.000 1.125 106 N CA -0.915 51.889 53.050 -0.411 0.000 0.783 106 N CB 2.804 41.181 38.487 -0.184 0.000 1.558 106 N HN 0.423 nan 8.380 nan 0.000 0.472 107 V N 1.205 120.915 119.914 -0.341 0.000 2.304 107 V HA 0.235 4.355 4.120 -0.000 0.000 0.269 107 V C 0.771 176.783 176.094 -0.136 0.000 1.036 107 V CA -0.572 61.585 62.300 -0.238 0.000 0.840 107 V CB 0.207 31.893 31.823 -0.227 0.000 1.036 107 V HN 0.867 nan 8.190 nan 0.000 0.466 108 T N 1.344 115.848 114.554 -0.083 0.000 2.899 108 T HA 0.322 4.672 4.350 -0.000 0.000 0.295 108 T C 0.616 175.316 174.700 -0.001 0.000 1.033 108 T CA -0.153 61.939 62.100 -0.014 0.000 1.084 108 T CB 0.472 69.375 68.868 0.059 0.000 0.979 108 T HN 0.806 nan 8.240 nan 0.000 0.532 109 N N 0.397 119.099 118.700 0.005 0.000 2.727 109 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 109 N C -0.593 174.923 175.510 0.010 0.000 1.040 109 N CA 0.185 53.241 53.050 0.010 0.000 0.712 109 N CB -1.866 36.633 38.487 0.019 0.000 0.912 109 N HN 0.769 nan 8.380 nan 0.000 0.545 110 L N 0.397 121.621 121.223 0.000 0.000 2.578 110 L HA -0.054 4.286 4.340 -0.000 0.000 0.279 110 L C 1.108 177.989 176.870 0.019 0.000 1.227 110 L CA 0.681 55.523 54.840 0.004 0.000 0.900 110 L CB 0.269 42.323 42.059 -0.009 0.000 1.144 110 L HN 0.336 nan 8.230 nan 0.000 0.496 111 Q N 3.349 123.169 119.800 0.034 0.000 2.378 111 Q HA 0.323 4.663 4.340 -0.000 0.000 0.276 111 Q C 0.807 176.834 176.000 0.045 0.000 1.083 111 Q CA -0.877 54.949 55.803 0.038 0.000 0.856 111 Q CB 1.725 30.490 28.738 0.045 0.000 1.383 111 Q HN 0.560 nan 8.270 nan 0.000 0.458 112 L N 0.618 121.866 121.223 0.041 0.000 2.191 112 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 112 L C 1.861 178.764 176.870 0.055 0.000 1.103 112 L CA 1.510 56.376 54.840 0.043 0.000 0.769 112 L CB -0.236 41.843 42.059 0.034 0.000 0.908 112 L HN 0.623 nan 8.230 nan 0.000 0.438 113 S N -2.357 113.380 115.700 0.061 0.000 2.650 113 S HA 0.001 4.471 4.470 -0.000 0.000 0.219 113 S C 0.889 175.552 174.600 0.105 0.000 0.960 113 S CA 0.026 58.271 58.200 0.074 0.000 0.925 113 S CB -0.176 63.065 63.200 0.068 0.000 0.775 113 S HN 0.325 nan 8.310 nan 0.000 0.525 114 D N 1.332 121.799 120.400 0.112 0.000 2.360 114 D HA 0.272 4.912 4.640 -0.000 0.000 0.210 114 D C 0.380 176.796 176.300 0.194 0.000 1.047 114 D CA -0.079 54.018 54.000 0.162 0.000 0.854 114 D CB 0.106 40.992 40.800 0.144 0.000 0.936 114 D HN 0.462 nan 8.370 nan 0.000 0.514 115 I N 1.298 121.947 120.570 0.131 0.000 2.668 115 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 115 I C 1.158 177.337 176.117 0.103 0.000 1.168 115 I CA 0.518 61.896 61.300 0.129 0.000 1.424 115 I CB 0.478 38.530 38.000 0.086 0.000 1.377 115 I HN -0.050 nan 8.210 nan 0.000 0.560 116 G N 3.869 112.750 108.800 0.134 0.000 2.315 116 G HA2 0.212 4.172 3.960 -0.000 0.000 0.294 116 G HA3 0.212 4.172 3.960 -0.000 0.000 0.294 116 G C -1.205 173.701 174.900 0.011 0.000 1.300 116 G CA -0.764 44.337 45.100 0.002 0.000 0.843 116 G HN 0.363 nan 8.290 nan 0.000 0.527 117 T N 1.032 115.494 114.554 -0.153 0.000 2.771 117 T HA 0.542 4.892 4.350 -0.000 0.000 0.291 117 T C -0.980 173.576 174.700 -0.241 0.000 0.954 117 T CA 0.287 62.247 62.100 -0.232 0.000 1.045 117 T CB 0.496 69.138 68.868 -0.377 0.000 0.917 117 T HN 0.321 nan 8.240 nan 0.000 0.484 118 Y N 2.140 122.375 120.300 -0.109 0.000 2.328 118 Y HA 0.429 4.979 4.550 -0.000 0.000 0.337 118 Y C 0.622 176.520 175.900 -0.003 0.000 1.008 118 Y CA -0.876 57.245 58.100 0.036 0.000 1.129 118 Y CB 1.406 39.980 38.460 0.189 0.000 1.185 118 Y HN 0.503 nan 8.280 nan 0.000 0.476 119 Q N 3.037 122.853 119.800 0.028 0.000 2.331 119 Q HA 0.462 4.802 4.340 -0.000 0.000 0.267 119 Q C -1.467 174.207 176.000 -0.543 0.000 1.006 119 Q CA -0.697 54.982 55.803 -0.207 0.000 0.818 119 Q CB 1.480 30.111 28.738 -0.178 0.000 1.276 119 Q HN 0.861 nan 8.270 nan 0.000 0.450 120 c N 4.878 122.920 118.600 -0.930 0.000 2.307 120 c HA 0.558 5.128 4.570 -0.000 0.000 0.340 120 c C -0.953 172.778 174.090 -0.598 0.000 1.275 120 c CA -0.321 55.237 56.329 -1.286 0.000 1.811 120 c CB -0.327 41.314 42.510 -1.447 0.000 2.372 120 c HN 0.801 nan 8.230 nan 0.000 0.531 121 K N 5.274 125.399 120.400 -0.458 0.000 2.463 121 K HA 0.624 4.944 4.320 -0.000 0.000 0.255 121 K C -1.365 175.089 176.600 -0.243 0.000 0.942 121 K CA -0.514 55.608 56.287 -0.275 0.000 0.814 121 K CB 2.008 34.389 32.500 -0.198 0.000 1.122 121 K HN 0.478 nan 8.250 nan 0.000 0.425 122 V N 3.336 123.097 119.914 -0.256 0.000 2.448 122 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 122 V C -0.528 175.418 176.094 -0.247 0.000 1.025 122 V CA -0.848 61.254 62.300 -0.331 0.000 0.859 122 V CB 1.515 32.980 31.823 -0.597 0.000 0.988 122 V HN 0.660 nan 8.190 nan 0.000 0.431 123 K N 3.591 123.872 120.400 -0.200 0.000 2.345 123 K HA 0.667 4.987 4.320 -0.000 0.000 0.255 123 K C -0.813 175.718 176.600 -0.115 0.000 0.934 123 K CA -0.821 55.388 56.287 -0.132 0.000 0.801 123 K CB 2.449 34.897 32.500 -0.087 0.000 1.137 123 K HN 0.533 nan 8.250 nan 0.000 0.424 124 K N 2.178 122.529 120.400 -0.082 0.000 2.764 124 K HA 0.301 4.621 4.320 -0.000 0.000 0.239 124 K C -1.186 175.401 176.600 -0.021 0.000 1.048 124 K CA -0.342 55.922 56.287 -0.037 0.000 1.057 124 K CB 1.296 33.787 32.500 -0.016 0.000 1.251 124 K HN 0.805 nan 8.250 nan 0.000 0.524 125 A N 3.782 126.590 122.820 -0.019 0.000 2.540 125 A HA 0.171 4.491 4.320 -0.000 0.000 0.239 125 A C -1.582 175.998 177.584 -0.007 0.000 1.061 125 A CA -0.697 51.330 52.037 -0.016 0.000 0.758 125 A CB -0.053 18.937 19.000 -0.016 0.000 0.991 125 A HN 0.594 nan 8.150 nan 0.000 0.502 126 P HA 0.042 nan 4.420 nan 0.000 0.245 126 P C 0.790 178.079 177.300 -0.017 0.000 1.212 126 P CA 0.705 63.798 63.100 -0.012 0.000 0.774 126 P CB -0.219 31.476 31.700 -0.008 0.000 0.999 127 G N 0.440 109.230 108.800 -0.017 0.000 2.398 127 G HA2 0.370 4.330 3.960 -0.000 0.000 0.246 127 G HA3 0.370 4.330 3.960 -0.000 0.000 0.246 127 G C -0.605 174.267 174.900 -0.046 0.000 1.289 127 G CA 0.107 45.193 45.100 -0.023 0.000 0.869 127 G HN 0.043 nan 8.290 nan 0.000 0.543 128 V N 0.919 120.803 119.914 -0.049 0.000 2.777 128 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 128 V C 0.026 176.079 176.094 -0.068 0.000 1.112 128 V CA -0.568 61.691 62.300 -0.069 0.000 0.917 128 V CB 1.208 32.995 31.823 -0.059 0.000 1.018 128 V HN 1.334 nan 8.190 nan 0.000 0.426 129 A N 4.027 126.790 122.820 -0.095 0.000 2.539 129 A HA 0.982 5.302 4.320 -0.000 0.000 0.296 129 A C -0.944 176.570 177.584 -0.117 0.000 1.073 129 A CA -0.573 51.414 52.037 -0.084 0.000 0.700 129 A CB 2.131 21.096 19.000 -0.058 0.000 1.296 129 A HN 1.278 nan 8.150 nan 0.000 0.405 130 N N 0.404 119.041 118.700 -0.106 0.000 2.357 130 N HA 0.686 5.426 4.740 -0.000 0.000 0.284 130 N C -1.092 174.343 175.510 -0.125 0.000 1.236 130 N CA -0.758 52.206 53.050 -0.143 0.000 0.774 130 N CB 1.979 40.384 38.487 -0.137 0.000 1.534 130 N HN 0.682 nan 8.380 nan 0.000 0.478 131 K N 0.928 121.222 120.400 -0.177 0.000 2.468 131 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 131 K C -1.331 175.182 176.600 -0.146 0.000 0.932 131 K CA -0.856 55.352 56.287 -0.132 0.000 0.794 131 K CB 1.266 33.694 32.500 -0.120 0.000 1.241 131 K HN 0.453 nan 8.250 nan 0.000 0.428 132 K N 4.526 124.891 120.400 -0.060 0.000 2.185 132 K HA 0.455 4.775 4.320 -0.000 0.000 0.269 132 K C -0.560 176.055 176.600 0.025 0.000 0.987 132 K CA -0.607 55.649 56.287 -0.050 0.000 0.865 132 K CB 1.346 33.836 32.500 -0.017 0.000 1.090 132 K HN 0.602 nan 8.250 nan 0.000 0.450 133 I N 3.362 123.951 120.570 0.033 0.000 2.439 133 I HA 0.161 4.331 4.170 -0.000 0.000 0.285 133 I C -0.698 175.461 176.117 0.070 0.000 1.021 133 I CA -0.867 60.503 61.300 0.118 0.000 1.091 133 I CB 1.266 39.367 38.000 0.169 0.000 1.242 133 I HN 0.470 nan 8.210 nan 0.000 0.439 134 H N 5.754 124.891 119.070 0.112 0.000 2.668 134 H HA 0.382 4.938 4.556 -0.000 0.000 0.303 134 H C -0.644 174.745 175.328 0.103 0.000 1.074 134 H CA -0.380 55.737 56.048 0.116 0.000 1.406 134 H CB 1.095 30.898 29.762 0.068 0.000 1.442 134 H HN 0.309 nan 8.280 nan 0.000 0.482 135 L N 5.198 126.551 121.223 0.217 0.000 2.287 135 L HA 0.411 4.751 4.340 -0.000 0.000 0.287 135 L C -1.088 175.858 176.870 0.126 0.000 1.022 135 L CA -0.555 54.357 54.840 0.120 0.000 0.814 135 L CB 0.932 43.007 42.059 0.026 0.000 1.217 135 L HN 0.404 nan 8.230 nan 0.000 0.420 136 V N 5.807 125.770 119.914 0.082 0.000 2.547 136 V HA 0.784 4.904 4.120 -0.000 0.000 0.299 136 V C -0.081 176.040 176.094 0.045 0.000 1.040 136 V CA -0.488 61.853 62.300 0.068 0.000 0.913 136 V CB 1.727 33.584 31.823 0.057 0.000 0.992 136 V HN 0.634 nan 8.190 nan 0.000 0.449 137 V N 0.000 119.941 119.914 0.045 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.320 62.300 0.034 0.000 1.235 137 V CB 0.000 31.845 31.823 0.037 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556