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 1ea8_1_A DATA FIRST_RESID 23 DATA SEQUENCE GQRWELALGR FWDYLRWVQT LSEQVQEELL SSQVTQELRA LMDETMKELK DATA SEQUENCE AYKSELEEQL TPVAEETRAR LSKELQAAQA RLGADMEDVC GRLVQYRGEV DATA SEQUENCE QAMLGQSTEE LRVRLASHLR KLRERLLRDA DDLQKRLAVY 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 23 G C 0.000 174.786 174.900 -0.190 0.000 0.946 23 G CA 0.000 45.006 45.100 -0.157 0.000 0.502 24 Q N 0.511 120.143 119.800 -0.280 0.000 2.432 24 Q HA 0.260 4.599 4.340 -0.002 0.000 0.264 24 Q C 1.486 177.280 176.000 -0.343 0.000 1.035 24 Q CA 0.039 55.639 55.803 -0.339 0.000 0.908 24 Q CB 0.992 29.391 28.738 -0.564 0.000 1.280 24 Q HN 0.379 nan 8.270 nan 0.000 0.455 25 R N 1.268 121.643 120.500 -0.208 0.000 2.094 25 R HA -0.170 4.168 4.340 -0.002 0.000 0.239 25 R C 2.192 178.431 176.300 -0.101 0.000 1.137 25 R CA 2.165 58.202 56.100 -0.105 0.000 0.943 25 R CB -0.350 29.946 30.300 -0.006 0.000 0.850 25 R HN 0.817 nan 8.270 nan 0.000 0.433 26 W N 1.776 122.972 121.300 -0.172 0.000 2.363 26 W HA -0.158 4.502 4.660 -0.001 0.000 0.296 26 W C 0.803 177.256 176.519 -0.109 0.000 1.212 26 W CA 1.006 58.276 57.345 -0.125 0.000 1.260 26 W CB -0.518 28.867 29.460 -0.125 0.000 1.131 26 W HN 0.135 nan 8.180 nan 0.000 0.530 27 E N 1.147 120.644 120.200 -1.172 0.000 2.110 27 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 27 E C 2.446 178.777 176.600 -0.449 0.000 0.988 27 E CA 1.817 57.599 56.400 -1.030 0.000 0.804 27 E CB -0.453 28.668 29.700 -0.964 0.000 0.745 27 E HN 0.314 nan 8.360 nan 0.000 0.458 28 L N 0.274 121.324 121.223 -0.289 0.000 2.156 28 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 28 L C 2.542 179.377 176.870 -0.058 0.000 1.095 28 L CA 0.770 55.528 54.840 -0.137 0.000 0.770 28 L CB -0.476 41.525 42.059 -0.097 0.000 0.914 28 L HN 0.144 nan 8.230 nan 0.000 0.439 29 A N 0.299 123.094 122.820 -0.043 0.000 1.897 29 A HA -0.184 4.134 4.320 -0.002 0.000 0.215 29 A C 2.207 179.848 177.584 0.095 0.000 1.181 29 A CA 1.284 53.348 52.037 0.045 0.000 0.620 29 A CB -0.557 18.487 19.000 0.074 0.000 0.821 29 A HN 0.307 nan 8.150 nan 0.000 0.443 30 L N 0.300 121.551 121.223 0.046 0.000 2.083 30 L HA 0.000 4.339 4.340 -0.002 0.000 0.209 30 L C 2.351 179.336 176.870 0.191 0.000 1.083 30 L CA 2.228 57.136 54.840 0.113 0.000 0.752 30 L CB -1.073 40.987 42.059 0.001 0.000 0.899 30 L HN 0.297 nan 8.230 nan 0.000 0.433 31 G N -0.597 108.244 108.800 0.069 0.000 2.469 31 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.219 31 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.219 31 G C 1.755 176.784 174.900 0.215 0.000 1.150 31 G CA 0.949 46.125 45.100 0.127 0.000 0.763 31 G HN 0.424 nan 8.290 nan 0.000 0.561 32 R N -0.929 119.673 120.500 0.170 0.000 2.075 32 R HA 0.020 4.359 4.340 -0.002 0.000 0.232 32 R C 2.325 178.771 176.300 0.244 0.000 1.126 32 R CA 1.130 57.331 56.100 0.169 0.000 0.963 32 R CB -0.539 29.829 30.300 0.114 0.000 0.858 32 R HN 0.432 nan 8.270 nan 0.000 0.435 33 F N 0.734 120.775 119.950 0.151 0.000 2.134 33 F HA -0.250 4.276 4.527 -0.001 0.000 0.299 33 F C 2.199 178.158 175.800 0.265 0.000 1.097 33 F CA 1.415 59.518 58.000 0.172 0.000 1.264 33 F CB -0.210 38.886 39.000 0.159 0.000 1.001 33 F HN 0.147 nan 8.300 nan 0.000 0.479 34 W N 1.439 122.902 121.300 0.271 0.000 2.358 34 W HA -0.219 4.439 4.660 -0.002 0.000 0.303 34 W C 1.681 178.248 176.519 0.080 0.000 1.208 34 W CA 1.845 59.296 57.345 0.177 0.000 1.274 34 W CB -0.416 29.142 29.460 0.164 0.000 1.138 34 W HN 0.065 nan 8.180 nan 0.000 0.515 35 D N -0.717 119.782 120.400 0.166 0.000 2.117 35 D HA -0.206 4.433 4.640 -0.002 0.000 0.198 35 D C 1.704 177.999 176.300 -0.008 0.000 0.982 35 D CA 1.432 55.452 54.000 0.032 0.000 0.828 35 D CB -1.015 39.832 40.800 0.078 0.000 0.967 35 D HN 0.239 nan 8.370 nan 0.000 0.464 36 Y N 1.128 121.374 120.300 -0.090 0.000 2.145 36 Y HA -0.139 4.410 4.550 -0.001 0.000 0.286 36 Y C 2.265 178.117 175.900 -0.079 0.000 1.145 36 Y CA 1.242 59.301 58.100 -0.068 0.000 1.148 36 Y CB -0.221 38.164 38.460 -0.124 0.000 0.981 36 Y HN -0.076 nan 8.280 nan 0.000 0.507 37 L N 0.184 121.356 121.223 -0.084 0.000 2.083 37 L HA -0.233 4.105 4.340 -0.002 0.000 0.209 37 L C 2.648 179.333 176.870 -0.308 0.000 1.083 37 L CA 1.723 56.420 54.840 -0.237 0.000 0.752 37 L CB -0.360 41.463 42.059 -0.393 0.000 0.899 37 L HN 0.261 nan 8.230 nan 0.000 0.433 38 R N -0.815 119.457 120.500 -0.380 0.000 2.120 38 R HA -0.262 4.077 4.340 -0.002 0.000 0.234 38 R C 2.115 178.313 176.300 -0.170 0.000 1.123 38 R CA 1.851 57.744 56.100 -0.345 0.000 0.975 38 R CB -0.553 29.527 30.300 -0.365 0.000 0.866 38 R HN 0.484 nan 8.270 nan 0.000 0.446 39 W N 0.058 121.166 121.300 -0.320 0.000 2.379 39 W HA -0.108 4.550 4.660 -0.003 0.000 0.307 39 W C 1.600 177.935 176.519 -0.307 0.000 1.200 39 W CA 1.323 58.481 57.345 -0.311 0.000 1.297 39 W CB -0.425 28.805 29.460 -0.384 0.000 1.140 39 W HN -0.115 nan 8.180 nan 0.000 0.507 40 V N 1.242 120.892 119.914 -0.440 0.000 2.287 40 V HA -0.389 3.729 4.120 -0.002 0.000 0.248 40 V C 2.397 178.218 176.094 -0.455 0.000 1.053 40 V CA 2.482 64.448 62.300 -0.557 0.000 1.027 40 V CB -1.393 30.251 31.823 -0.298 0.000 0.646 40 V HN 0.313 nan 8.190 nan 0.000 0.447 41 Q N 0.981 120.578 119.800 -0.338 0.000 2.173 41 Q HA -0.254 4.084 4.340 -0.002 0.000 0.208 41 Q C 2.180 178.015 176.000 -0.276 0.000 0.989 41 Q CA 2.746 58.384 55.803 -0.275 0.000 0.872 41 Q CB -0.718 27.879 28.738 -0.236 0.000 0.909 41 Q HN 0.831 nan 8.270 nan 0.000 0.420 42 T N -2.098 112.265 114.554 -0.318 0.000 2.881 42 T HA -0.129 4.219 4.350 -0.002 0.000 0.270 42 T C 1.125 175.645 174.700 -0.301 0.000 1.068 42 T CA 0.930 62.862 62.100 -0.280 0.000 1.131 42 T CB -0.397 68.305 68.868 -0.276 0.000 0.871 42 T HN 0.480 nan 8.240 nan 0.000 0.479 43 L N 1.688 122.671 121.223 -0.399 0.000 3.843 43 L HA -0.214 4.124 4.340 -0.002 0.000 0.411 43 L C 0.902 177.602 176.870 -0.283 0.000 1.205 43 L CA 0.076 54.706 54.840 -0.350 0.000 0.945 43 L CB -2.642 39.251 42.059 -0.276 0.000 1.929 43 L HN 0.745 nan 8.230 nan 0.000 0.934 44 S N -1.332 114.168 115.700 -0.333 0.000 2.612 44 S HA 0.120 4.588 4.470 -0.002 0.000 0.253 44 S C 1.364 175.862 174.600 -0.171 0.000 1.346 44 S CA -0.212 57.859 58.200 -0.216 0.000 0.976 44 S CB 0.941 64.031 63.200 -0.184 0.000 0.949 44 S HN 0.288 nan 8.310 nan 0.000 0.584 45 E N 0.351 120.497 120.200 -0.091 0.000 2.070 45 E HA -0.228 4.121 4.350 -0.002 0.000 0.197 45 E C 2.050 178.624 176.600 -0.043 0.000 1.004 45 E CA 1.817 58.185 56.400 -0.052 0.000 0.805 45 E CB -0.542 29.147 29.700 -0.019 0.000 0.744 45 E HN 0.799 nan 8.360 nan 0.000 0.451 46 Q N 0.813 120.603 119.800 -0.016 0.000 2.119 46 Q HA -0.072 4.266 4.340 -0.002 0.000 0.201 46 Q C 2.174 178.164 176.000 -0.017 0.000 0.972 46 Q CA 0.907 56.745 55.803 0.057 0.000 0.847 46 Q CB -0.189 28.671 28.738 0.202 0.000 0.903 46 Q HN 0.088 nan 8.270 nan 0.000 0.433 47 V N 0.843 120.582 119.914 -0.291 0.000 2.233 47 V HA -0.348 3.770 4.120 -0.002 0.000 0.247 47 V C 2.308 178.262 176.094 -0.234 0.000 1.050 47 V CA 2.393 64.371 62.300 -0.536 0.000 1.010 47 V CB -0.766 30.536 31.823 -0.867 0.000 0.637 47 V HN 0.484 nan 8.190 nan 0.000 0.444 48 Q N -0.575 119.124 119.800 -0.169 0.000 2.096 48 Q HA -0.301 4.037 4.340 -0.002 0.000 0.204 48 Q C 2.306 178.313 176.000 0.012 0.000 0.982 48 Q CA 1.991 57.766 55.803 -0.047 0.000 0.850 48 Q CB -0.244 28.484 28.738 -0.016 0.000 0.901 48 Q HN 0.635 nan 8.270 nan 0.000 0.422 49 E N 1.310 121.511 120.200 0.002 0.000 2.038 49 E HA -0.204 4.144 4.350 -0.002 0.000 0.195 49 E C 1.474 178.103 176.600 0.049 0.000 1.000 49 E CA 1.563 57.981 56.400 0.030 0.000 0.803 49 E CB 0.049 29.770 29.700 0.035 0.000 0.750 49 E HN 0.355 nan 8.360 nan 0.000 0.448 50 E N -0.360 119.875 120.200 0.059 0.000 2.347 50 E HA -0.083 4.266 4.350 -0.002 0.000 0.196 50 E C 2.035 178.683 176.600 0.080 0.000 1.008 50 E CA 0.325 56.781 56.400 0.094 0.000 0.852 50 E CB -0.014 29.790 29.700 0.174 0.000 0.783 50 E HN 0.306 nan 8.360 nan 0.000 0.505 51 L N 0.206 121.461 121.223 0.054 0.000 2.240 51 L HA -0.118 4.221 4.340 -0.002 0.000 0.211 51 L C 1.722 178.661 176.870 0.115 0.000 1.106 51 L CA 0.302 55.192 54.840 0.085 0.000 0.793 51 L CB 0.082 42.193 42.059 0.088 0.000 0.927 51 L HN 0.173 nan 8.230 nan 0.000 0.446 52 L N -1.163 120.113 121.223 0.089 0.000 2.418 52 L HA 0.019 4.358 4.340 -0.002 0.000 0.218 52 L C 1.699 178.596 176.870 0.045 0.000 1.125 52 L CA 0.661 55.536 54.840 0.058 0.000 0.835 52 L CB -0.546 41.533 42.059 0.034 0.000 0.953 52 L HN 0.243 nan 8.230 nan 0.000 0.454 53 S N -1.931 113.802 115.700 0.054 0.000 2.623 53 S HA 0.270 4.739 4.470 -0.002 0.000 0.278 53 S C 1.111 175.745 174.600 0.058 0.000 1.148 53 S CA 0.081 58.310 58.200 0.050 0.000 1.028 53 S CB 0.822 64.053 63.200 0.051 0.000 1.145 53 S HN 0.190 nan 8.310 nan 0.000 0.523 54 S N -1.354 114.379 115.700 0.054 0.000 2.557 54 S HA 0.126 4.594 4.470 -0.002 0.000 0.223 54 S C 1.519 176.159 174.600 0.068 0.000 0.969 54 S CA 0.013 58.246 58.200 0.056 0.000 0.927 54 S CB -0.409 62.816 63.200 0.042 0.000 0.806 54 S HN 0.722 nan 8.310 nan 0.000 0.489 55 Q N 1.414 121.262 119.800 0.081 0.000 2.096 55 Q HA -0.160 4.179 4.340 -0.002 0.000 0.208 55 Q C 1.753 177.838 176.000 0.141 0.000 0.993 55 Q CA 2.304 58.168 55.803 0.102 0.000 0.862 55 Q CB -0.397 28.412 28.738 0.118 0.000 0.915 55 Q HN 0.531 nan 8.270 nan 0.000 0.416 56 V N 0.466 120.484 119.914 0.173 0.000 2.307 56 V HA -0.263 3.856 4.120 -0.002 0.000 0.245 56 V C 2.527 178.698 176.094 0.129 0.000 1.045 56 V CA 2.187 64.637 62.300 0.250 0.000 1.024 56 V CB -1.086 30.868 31.823 0.218 0.000 0.651 56 V HN 0.691 nan 8.190 nan 0.000 0.449 57 T N -1.985 112.621 114.554 0.087 0.000 2.867 57 T HA -0.218 4.131 4.350 -0.002 0.000 0.268 57 T C 1.779 176.496 174.700 0.029 0.000 1.057 57 T CA 1.278 63.412 62.100 0.056 0.000 1.136 57 T CB -0.335 68.567 68.868 0.057 0.000 0.874 57 T HN 0.521 nan 8.240 nan 0.000 0.466 58 Q N 1.088 120.905 119.800 0.028 0.000 2.061 58 Q HA -0.139 4.199 4.340 -0.002 0.000 0.204 58 Q C 2.499 178.478 176.000 -0.035 0.000 0.984 58 Q CA 1.757 57.566 55.803 0.010 0.000 0.846 58 Q CB -0.219 28.531 28.738 0.020 0.000 0.902 58 Q HN 0.712 nan 8.270 nan 0.000 0.421 59 E N 0.636 120.786 120.200 -0.083 0.000 2.077 59 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 59 E C 2.149 178.531 176.600 -0.364 0.000 0.989 59 E CA 0.729 56.985 56.400 -0.241 0.000 0.800 59 E CB -0.083 29.435 29.700 -0.304 0.000 0.746 59 E HN 0.295 nan 8.360 nan 0.000 0.452 60 L N 0.535 121.553 121.223 -0.342 0.000 2.083 60 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 60 L C 2.751 179.671 176.870 0.083 0.000 1.083 60 L CA 1.070 55.798 54.840 -0.187 0.000 0.752 60 L CB -0.286 41.724 42.059 -0.082 0.000 0.899 60 L HN 0.066 nan 8.230 nan 0.000 0.433 61 R N 0.209 120.734 120.500 0.041 0.000 2.073 61 R HA -0.174 4.164 4.340 -0.002 0.000 0.234 61 R C 2.363 178.692 176.300 0.048 0.000 1.134 61 R CA 1.468 57.607 56.100 0.065 0.000 0.952 61 R CB -0.288 30.036 30.300 0.039 0.000 0.850 61 R HN 0.319 nan 8.270 nan 0.000 0.433 62 A N 1.029 123.855 122.820 0.011 0.000 1.908 62 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 62 A C 2.200 179.805 177.584 0.035 0.000 1.181 62 A CA 1.549 53.591 52.037 0.008 0.000 0.627 62 A CB -0.663 18.325 19.000 -0.020 0.000 0.818 62 A HN 0.373 nan 8.150 nan 0.000 0.445 63 L N -1.436 119.819 121.223 0.055 0.000 2.046 63 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 63 L C 2.838 179.816 176.870 0.179 0.000 1.077 63 L CA 1.740 56.667 54.840 0.146 0.000 0.747 63 L CB -0.482 41.696 42.059 0.198 0.000 0.896 63 L HN 0.559 nan 8.230 nan 0.000 0.432 64 M N -0.076 119.635 119.600 0.185 0.000 2.080 64 M HA -0.255 4.224 4.480 -0.002 0.000 0.260 64 M C 1.769 178.058 176.300 -0.018 0.000 1.068 64 M CA 1.970 57.251 55.300 -0.033 0.000 1.109 64 M CB -0.194 32.387 32.600 -0.032 0.000 1.342 64 M HN 0.209 nan 8.290 nan 0.000 0.405 65 D N 0.080 120.490 120.400 0.018 0.000 2.144 65 D HA -0.205 4.434 4.640 -0.002 0.000 0.199 65 D C 1.797 178.108 176.300 0.019 0.000 0.984 65 D CA 1.484 55.491 54.000 0.011 0.000 0.834 65 D CB -0.361 40.448 40.800 0.014 0.000 0.955 65 D HN 0.588 nan 8.370 nan 0.000 0.465 66 E N 0.119 120.339 120.200 0.034 0.000 2.051 66 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 66 E C 1.702 178.337 176.600 0.058 0.000 0.991 66 E CA 1.419 57.846 56.400 0.045 0.000 0.799 66 E CB 0.149 29.879 29.700 0.051 0.000 0.748 66 E HN 0.094 nan 8.360 nan 0.000 0.449 67 T N 1.063 115.653 114.554 0.059 0.000 2.746 67 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 67 T C 1.795 176.541 174.700 0.076 0.000 1.039 67 T CA 1.389 63.544 62.100 0.092 0.000 1.142 67 T CB -0.071 68.827 68.868 0.049 0.000 0.866 67 T HN 0.173 nan 8.240 nan 0.000 0.444 68 M N 0.942 120.549 119.600 0.011 0.000 2.099 68 M HA 0.017 4.495 4.480 -0.002 0.000 0.262 68 M C 2.278 178.575 176.300 -0.005 0.000 1.067 68 M CA 1.405 56.693 55.300 -0.022 0.000 1.124 68 M CB -0.940 31.637 32.600 -0.038 0.000 1.353 68 M HN 0.183 nan 8.290 nan 0.000 0.410 69 K N 0.230 120.639 120.400 0.016 0.000 2.020 69 K HA -0.193 4.126 4.320 -0.002 0.000 0.212 69 K C 1.839 178.468 176.600 0.048 0.000 1.050 69 K CA 1.390 57.693 56.287 0.025 0.000 0.929 69 K CB 0.025 32.543 32.500 0.029 0.000 0.714 69 K HN 0.231 nan 8.250 nan 0.000 0.443 70 E N 0.788 121.037 120.200 0.081 0.000 2.110 70 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 70 E C 1.996 178.685 176.600 0.148 0.000 0.988 70 E CA 0.720 57.198 56.400 0.129 0.000 0.804 70 E CB -0.253 29.547 29.700 0.165 0.000 0.745 70 E HN 0.199 nan 8.360 nan 0.000 0.458 71 L N 1.729 122.997 121.223 0.075 0.000 2.027 71 L HA -0.146 4.193 4.340 -0.002 0.000 0.206 71 L C 1.955 178.781 176.870 -0.074 0.000 1.074 71 L CA 1.792 56.561 54.840 -0.118 0.000 0.745 71 L CB -0.395 41.487 42.059 -0.295 0.000 0.898 71 L HN -0.119 nan 8.230 nan 0.000 0.433 72 K N -0.063 120.308 120.400 -0.048 0.000 2.032 72 K HA -0.113 4.205 4.320 -0.002 0.000 0.209 72 K C 2.060 178.662 176.600 0.003 0.000 1.048 72 K CA 1.581 57.845 56.287 -0.037 0.000 0.927 72 K CB -0.801 31.683 32.500 -0.027 0.000 0.712 72 K HN 0.475 nan 8.250 nan 0.000 0.441 73 A N 0.352 123.200 122.820 0.048 0.000 1.930 73 A HA -0.166 4.152 4.320 -0.002 0.000 0.217 73 A C 2.142 179.796 177.584 0.116 0.000 1.175 73 A CA 1.058 53.137 52.037 0.070 0.000 0.627 73 A CB -0.706 18.342 19.000 0.080 0.000 0.815 73 A HN 0.415 nan 8.150 nan 0.000 0.443 74 Y N 0.322 120.628 120.300 0.011 0.000 2.181 74 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 74 Y C 2.447 178.347 175.900 0.001 0.000 1.146 74 Y CA 2.198 60.317 58.100 0.032 0.000 1.164 74 Y CB -0.098 38.406 38.460 0.073 0.000 0.982 74 Y HN 0.277 nan 8.280 nan 0.000 0.515 75 K N -0.435 119.892 120.400 -0.120 0.000 2.063 75 K HA -0.219 4.100 4.320 -0.002 0.000 0.208 75 K C 2.543 179.079 176.600 -0.106 0.000 1.048 75 K CA 1.444 57.618 56.287 -0.188 0.000 0.928 75 K CB -0.414 31.999 32.500 -0.145 0.000 0.713 75 K HN 0.267 nan 8.250 nan 0.000 0.442 76 S N 0.547 116.214 115.700 -0.055 0.000 2.383 76 S HA -0.174 4.294 4.470 -0.002 0.000 0.229 76 S C 1.627 176.206 174.600 -0.035 0.000 1.030 76 S CA 1.541 59.723 58.200 -0.029 0.000 1.002 76 S CB -0.150 63.045 63.200 -0.008 0.000 0.829 76 S HN 0.355 nan 8.310 nan 0.000 0.467 77 E N -0.032 120.142 120.200 -0.044 0.000 2.072 77 E HA -0.056 4.293 4.350 -0.002 0.000 0.190 77 E C 1.998 178.551 176.600 -0.078 0.000 0.982 77 E CA 0.853 57.231 56.400 -0.037 0.000 0.803 77 E CB -0.187 29.520 29.700 0.011 0.000 0.755 77 E HN 0.315 nan 8.360 nan 0.000 0.453 78 L N 1.394 122.516 121.223 -0.168 0.000 2.127 78 L HA -0.175 4.163 4.340 -0.002 0.000 0.211 78 L C 1.826 178.654 176.870 -0.071 0.000 1.089 78 L CA 1.656 56.404 54.840 -0.154 0.000 0.757 78 L CB -0.345 41.580 42.059 -0.224 0.000 0.899 78 L HN 0.050 nan 8.230 nan 0.000 0.434 79 E N -1.003 119.169 120.200 -0.046 0.000 2.515 79 E HA -0.153 4.195 4.350 -0.002 0.000 0.201 79 E C 1.688 178.249 176.600 -0.066 0.000 1.071 79 E CA 0.244 56.612 56.400 -0.053 0.000 0.880 79 E CB 0.166 29.856 29.700 -0.017 0.000 0.828 79 E HN 0.400 nan 8.360 nan 0.000 0.540 80 E N 0.206 120.374 120.200 -0.054 0.000 2.318 80 E HA -0.068 4.280 4.350 -0.002 0.000 0.193 80 E C 0.656 177.227 176.600 -0.049 0.000 0.998 80 E CA 0.530 56.905 56.400 -0.043 0.000 0.859 80 E CB 0.290 29.974 29.700 -0.026 0.000 0.812 80 E HN 0.408 nan 8.360 nan 0.000 0.492 81 Q N 0.818 120.582 119.800 -0.059 0.000 2.831 81 Q HA 0.309 4.648 4.340 -0.002 0.000 0.366 81 Q C -0.757 175.193 176.000 -0.083 0.000 0.899 81 Q CA -0.383 55.387 55.803 -0.055 0.000 0.987 81 Q CB 0.191 28.911 28.738 -0.031 0.000 1.382 81 Q HN -0.077 nan 8.270 nan 0.000 0.403 82 L N 1.186 122.341 121.223 -0.112 0.000 2.334 82 L HA 0.476 4.814 4.340 -0.002 0.000 0.275 82 L C 0.154 176.948 176.870 -0.126 0.000 1.036 82 L CA -0.023 54.717 54.840 -0.166 0.000 0.807 82 L CB 2.066 43.974 42.059 -0.252 0.000 1.231 82 L HN 0.256 nan 8.230 nan 0.000 0.438 83 T N 4.154 118.631 114.554 -0.128 0.000 2.814 83 T HA 0.334 4.683 4.350 -0.002 0.000 0.297 83 T C -2.301 172.342 174.700 -0.096 0.000 0.956 83 T CA -0.600 61.446 62.100 -0.090 0.000 1.123 83 T CB 0.448 69.272 68.868 -0.073 0.000 0.902 83 T HN 0.331 nan 8.240 nan 0.000 0.528 84 P HA 0.414 nan 4.420 nan 0.000 0.282 84 P C -0.667 176.601 177.300 -0.053 0.000 1.262 84 P CA -0.509 62.552 63.100 -0.065 0.000 0.773 84 P CB 0.686 32.357 31.700 -0.049 0.000 0.879 85 V N -0.398 119.483 119.914 -0.054 0.000 3.156 85 V HA 0.903 5.021 4.120 -0.002 0.000 0.311 85 V C -0.181 175.894 176.094 -0.031 0.000 1.208 85 V CA -1.789 60.487 62.300 -0.039 0.000 1.063 85 V CB 1.101 32.901 31.823 -0.039 0.000 1.098 85 V HN 0.543 nan 8.190 nan 0.000 0.452 86 A N 0.340 123.147 122.820 -0.022 0.000 2.540 86 A HA 0.211 4.530 4.320 -0.002 0.000 0.239 86 A C 1.234 178.808 177.584 -0.017 0.000 1.061 86 A CA 0.386 52.413 52.037 -0.017 0.000 0.758 86 A CB -0.163 18.830 19.000 -0.012 0.000 0.991 86 A HN 1.001 nan 8.150 nan 0.000 0.502 87 E N 1.443 121.633 120.200 -0.016 0.000 2.208 87 E HA -0.284 4.064 4.350 -0.002 0.000 0.202 87 E C 1.778 178.373 176.600 -0.009 0.000 1.014 87 E CA 2.122 58.513 56.400 -0.015 0.000 0.819 87 E CB 0.024 29.716 29.700 -0.012 0.000 0.735 87 E HN 0.967 nan 8.360 nan 0.000 0.469 88 E N -0.267 119.929 120.200 -0.007 0.000 2.047 88 E HA -0.135 4.213 4.350 -0.002 0.000 0.191 88 E C 2.083 178.684 176.600 0.001 0.000 0.987 88 E CA 2.340 58.738 56.400 -0.002 0.000 0.799 88 E CB -0.977 28.721 29.700 -0.002 0.000 0.752 88 E HN 0.163 nan 8.360 nan 0.000 0.449 89 T N -1.301 113.253 114.554 0.000 0.000 2.821 89 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 89 T C 2.076 176.784 174.700 0.013 0.000 1.046 89 T CA 1.368 63.472 62.100 0.006 0.000 1.139 89 T CB -0.288 68.582 68.868 0.003 0.000 0.871 89 T HN 0.153 nan 8.240 nan 0.000 0.454 90 R N 1.693 122.193 120.500 0.001 0.000 2.062 90 R HA 0.290 4.628 4.340 -0.002 0.000 0.231 90 R C 2.658 178.975 176.300 0.027 0.000 1.136 90 R CA 1.907 58.007 56.100 0.000 0.000 0.948 90 R CB -1.429 28.852 30.300 -0.032 0.000 0.845 90 R HN 0.472 nan 8.270 nan 0.000 0.430 91 A N 0.737 123.565 122.820 0.013 0.000 1.940 91 A HA -0.187 4.131 4.320 -0.002 0.000 0.219 91 A C 2.303 179.900 177.584 0.021 0.000 1.176 91 A CA 1.752 53.798 52.037 0.015 0.000 0.631 91 A CB -0.618 18.385 19.000 0.005 0.000 0.814 91 A HN 0.429 nan 8.150 nan 0.000 0.446 92 R N -0.365 120.147 120.500 0.020 0.000 2.066 92 R HA -0.020 4.319 4.340 -0.002 0.000 0.232 92 R C 2.022 178.341 176.300 0.031 0.000 1.131 92 R CA 1.384 57.496 56.100 0.019 0.000 0.955 92 R CB -0.406 29.902 30.300 0.015 0.000 0.851 92 R HN 0.507 nan 8.270 nan 0.000 0.432 93 L N 0.209 121.469 121.223 0.061 0.000 2.012 93 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 93 L C 2.707 179.629 176.870 0.087 0.000 1.073 93 L CA 1.677 56.580 54.840 0.105 0.000 0.748 93 L CB -0.599 41.592 42.059 0.220 0.000 0.891 93 L HN 0.315 nan 8.230 nan 0.000 0.431 94 S N -0.163 115.605 115.700 0.114 0.000 2.383 94 S HA -0.264 4.205 4.470 -0.002 0.000 0.229 94 S C 2.055 176.649 174.600 -0.009 0.000 1.030 94 S CA 1.925 60.169 58.200 0.074 0.000 1.002 94 S CB -0.084 63.166 63.200 0.084 0.000 0.829 94 S HN 0.382 nan 8.310 nan 0.000 0.467 95 K N 0.359 120.757 120.400 -0.004 0.000 2.167 95 K HA 0.038 4.357 4.320 -0.002 0.000 0.203 95 K C 1.971 178.550 176.600 -0.035 0.000 1.052 95 K CA 1.179 57.454 56.287 -0.020 0.000 0.956 95 K CB -0.153 32.341 32.500 -0.010 0.000 0.735 95 K HN 0.416 nan 8.250 nan 0.000 0.451 96 E N 0.485 120.666 120.200 -0.032 0.000 2.110 96 E HA -0.188 4.160 4.350 -0.002 0.000 0.193 96 E C 1.861 178.412 176.600 -0.081 0.000 0.988 96 E CA 0.896 57.270 56.400 -0.044 0.000 0.804 96 E CB -0.016 29.666 29.700 -0.031 0.000 0.745 96 E HN 0.175 nan 8.360 nan 0.000 0.458 97 L N 1.231 122.383 121.223 -0.118 0.000 2.027 97 L HA -0.203 4.136 4.340 -0.002 0.000 0.206 97 L C 2.282 179.059 176.870 -0.154 0.000 1.074 97 L CA 1.813 56.541 54.840 -0.187 0.000 0.745 97 L CB -0.527 41.345 42.059 -0.312 0.000 0.898 97 L HN 0.055 nan 8.230 nan 0.000 0.433 98 Q N -1.142 118.588 119.800 -0.115 0.000 2.096 98 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 98 Q C 2.168 178.119 176.000 -0.082 0.000 0.982 98 Q CA 2.037 57.784 55.803 -0.094 0.000 0.850 98 Q CB -0.206 28.493 28.738 -0.064 0.000 0.901 98 Q HN 0.662 nan 8.270 nan 0.000 0.422 99 A N 0.326 123.105 122.820 -0.068 0.000 1.898 99 A HA -0.123 4.195 4.320 -0.002 0.000 0.216 99 A C 2.241 179.787 177.584 -0.064 0.000 1.181 99 A CA 1.571 53.575 52.037 -0.055 0.000 0.620 99 A CB -0.993 17.983 19.000 -0.040 0.000 0.819 99 A HN 0.496 nan 8.150 nan 0.000 0.442 100 A N -0.676 122.096 122.820 -0.080 0.000 1.908 100 A HA -0.261 4.057 4.320 -0.002 0.000 0.218 100 A C 2.203 179.725 177.584 -0.103 0.000 1.181 100 A CA 2.005 53.992 52.037 -0.084 0.000 0.627 100 A CB -0.631 18.310 19.000 -0.098 0.000 0.818 100 A HN 0.685 nan 8.150 nan 0.000 0.445 101 Q N -0.597 119.122 119.800 -0.134 0.000 2.050 101 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 101 Q C 2.197 178.135 176.000 -0.102 0.000 0.980 101 Q CA 1.821 57.535 55.803 -0.150 0.000 0.840 101 Q CB -0.398 28.236 28.738 -0.174 0.000 0.898 101 Q HN 0.596 nan 8.270 nan 0.000 0.424 102 A N 0.855 123.627 122.820 -0.080 0.000 1.908 102 A HA -0.223 4.095 4.320 -0.002 0.000 0.218 102 A C 2.090 179.647 177.584 -0.044 0.000 1.181 102 A CA 1.616 53.619 52.037 -0.056 0.000 0.627 102 A CB -0.597 18.376 19.000 -0.044 0.000 0.818 102 A HN 0.385 nan 8.150 nan 0.000 0.445 103 R N -1.388 119.087 120.500 -0.042 0.000 2.091 103 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 103 R C 2.105 178.390 176.300 -0.025 0.000 1.136 103 R CA 1.527 57.612 56.100 -0.025 0.000 0.959 103 R CB -0.504 29.783 30.300 -0.021 0.000 0.856 103 R HN 0.487 nan 8.270 nan 0.000 0.437 104 L N 0.076 121.273 121.223 -0.044 0.000 1.989 104 L HA -0.084 4.254 4.340 -0.002 0.000 0.211 104 L C 2.228 179.059 176.870 -0.065 0.000 1.071 104 L CA 2.261 57.073 54.840 -0.047 0.000 0.749 104 L CB -1.094 40.927 42.059 -0.062 0.000 0.890 104 L HN 0.234 nan 8.230 nan 0.000 0.431 105 G N -1.288 107.469 108.800 -0.072 0.000 2.469 105 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.219 105 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.219 105 G C 1.594 176.471 174.900 -0.038 0.000 1.150 105 G CA 0.957 46.015 45.100 -0.069 0.000 0.763 105 G HN 0.639 nan 8.290 nan 0.000 0.561 106 A N 0.926 123.733 122.820 -0.022 0.000 1.930 106 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 106 A C 2.093 179.688 177.584 0.017 0.000 1.175 106 A CA 2.036 54.073 52.037 -0.001 0.000 0.627 106 A CB -0.361 18.640 19.000 0.001 0.000 0.815 106 A HN 0.290 nan 8.150 nan 0.000 0.443 107 D N -0.127 120.285 120.400 0.020 0.000 2.117 107 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 107 D C 2.017 178.364 176.300 0.078 0.000 0.987 107 D CA 1.456 55.488 54.000 0.053 0.000 0.829 107 D CB -0.385 40.455 40.800 0.067 0.000 0.961 107 D HN 0.502 nan 8.370 nan 0.000 0.460 108 M N 0.497 120.116 119.600 0.031 0.000 2.117 108 M HA -0.119 4.360 4.480 -0.002 0.000 0.262 108 M C 1.925 178.297 176.300 0.120 0.000 1.065 108 M CA 1.091 56.432 55.300 0.069 0.000 1.114 108 M CB -0.124 32.356 32.600 -0.200 0.000 1.361 108 M HN -0.084 nan 8.290 nan 0.000 0.408 109 E N 0.507 120.741 120.200 0.057 0.000 2.150 109 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 109 E C 1.472 178.104 176.600 0.055 0.000 0.985 109 E CA 1.111 57.544 56.400 0.055 0.000 0.814 109 E CB -0.358 29.360 29.700 0.031 0.000 0.752 109 E HN 0.497 nan 8.360 nan 0.000 0.466 110 D N 0.375 120.806 120.400 0.051 0.000 2.149 110 D HA -0.081 4.557 4.640 -0.002 0.000 0.201 110 D C 2.147 178.459 176.300 0.019 0.000 0.972 110 D CA 0.476 54.496 54.000 0.033 0.000 0.835 110 D CB -0.033 40.788 40.800 0.035 0.000 0.966 110 D HN -0.025 nan 8.370 nan 0.000 0.476 111 V N 0.609 120.557 119.914 0.057 0.000 2.233 111 V HA -0.298 3.820 4.120 -0.002 0.000 0.247 111 V C 2.739 178.855 176.094 0.037 0.000 1.050 111 V CA 1.463 63.789 62.300 0.044 0.000 1.010 111 V CB -0.637 31.265 31.823 0.132 0.000 0.637 111 V HN 0.289 nan 8.190 nan 0.000 0.444 112 C N 0.766 120.115 119.300 0.082 0.000 2.413 112 C HA -0.103 4.355 4.460 -0.002 0.000 0.276 112 C C 2.954 177.970 174.990 0.043 0.000 1.248 112 C CA 0.786 59.844 59.018 0.067 0.000 1.742 112 C CB -1.797 25.994 27.740 0.085 0.000 2.017 112 C HN 0.731 nan 8.230 nan 0.000 0.481 113 G N 0.287 109.109 108.800 0.036 0.000 2.469 113 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.219 113 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.219 113 G C 1.664 176.576 174.900 0.020 0.000 1.150 113 G CA 1.354 46.471 45.100 0.029 0.000 0.763 113 G HN 0.484 nan 8.290 nan 0.000 0.561 114 R N 0.399 120.891 120.500 -0.014 0.000 2.092 114 R HA 0.139 4.478 4.340 -0.002 0.000 0.231 114 R C 2.528 178.838 176.300 0.016 0.000 1.119 114 R CA 0.963 57.040 56.100 -0.039 0.000 0.970 114 R CB -0.697 29.499 30.300 -0.174 0.000 0.864 114 R HN 0.431 nan 8.270 nan 0.000 0.440 115 L N -0.621 120.611 121.223 0.015 0.000 2.156 115 L HA -0.086 4.252 4.340 -0.002 0.000 0.208 115 L C 2.141 179.074 176.870 0.106 0.000 1.095 115 L CA 0.620 55.489 54.840 0.048 0.000 0.770 115 L CB -0.329 41.742 42.059 0.021 0.000 0.914 115 L HN 0.010 nan 8.230 nan 0.000 0.439 116 V N -0.204 119.754 119.914 0.073 0.000 2.307 116 V HA -0.323 3.796 4.120 -0.002 0.000 0.245 116 V C 2.502 178.637 176.094 0.068 0.000 1.045 116 V CA 1.951 64.291 62.300 0.066 0.000 1.024 116 V CB -0.570 31.281 31.823 0.047 0.000 0.651 116 V HN 0.541 nan 8.190 nan 0.000 0.449 117 Q N -0.715 119.128 119.800 0.071 0.000 2.112 117 Q HA -0.300 4.038 4.340 -0.002 0.000 0.206 117 Q C 2.258 178.307 176.000 0.083 0.000 0.987 117 Q CA 2.512 58.355 55.803 0.067 0.000 0.858 117 Q CB -0.347 28.436 28.738 0.075 0.000 0.905 117 Q HN 0.766 nan 8.270 nan 0.000 0.420 118 Y N 0.880 121.179 120.300 -0.001 0.000 2.181 118 Y HA -0.210 4.338 4.550 -0.003 0.000 0.288 118 Y C 2.445 178.342 175.900 -0.006 0.000 1.146 118 Y CA 2.067 60.164 58.100 -0.005 0.000 1.164 118 Y CB -0.250 38.199 38.460 -0.017 0.000 0.982 118 Y HN 0.040 nan 8.280 nan 0.000 0.515 119 R N -0.020 120.500 120.500 0.035 0.000 2.091 119 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 119 R C 2.406 178.637 176.300 -0.116 0.000 1.136 119 R CA 1.645 57.708 56.100 -0.061 0.000 0.959 119 R CB -0.934 29.387 30.300 0.035 0.000 0.856 119 R HN 0.545 nan 8.270 nan 0.000 0.437 120 G N 0.293 109.055 108.800 -0.063 0.000 2.408 120 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.217 120 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.217 120 G C 1.096 175.940 174.900 -0.093 0.000 1.150 120 G CA 0.563 45.627 45.100 -0.059 0.000 0.776 120 G HN 0.421 nan 8.290 nan 0.000 0.542 121 E N 0.031 120.158 120.200 -0.122 0.000 2.110 121 E HA -0.078 4.270 4.350 -0.002 0.000 0.193 121 E C 2.711 179.199 176.600 -0.186 0.000 0.988 121 E CA 0.752 57.076 56.400 -0.127 0.000 0.804 121 E CB -0.090 29.551 29.700 -0.098 0.000 0.745 121 E HN 0.307 nan 8.360 nan 0.000 0.458 122 V N 1.626 121.350 119.914 -0.317 0.000 2.295 122 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 122 V C 2.373 178.372 176.094 -0.158 0.000 1.049 122 V CA 1.610 63.734 62.300 -0.294 0.000 1.024 122 V CB -0.423 31.152 31.823 -0.414 0.000 0.648 122 V HN 0.252 nan 8.190 nan 0.000 0.447 123 Q N -0.302 119.421 119.800 -0.129 0.000 2.170 123 Q HA -0.131 4.208 4.340 -0.002 0.000 0.203 123 Q C 2.373 178.335 176.000 -0.063 0.000 0.976 123 Q CA 1.790 57.547 55.803 -0.077 0.000 0.858 123 Q CB -0.585 28.119 28.738 -0.058 0.000 0.907 123 Q HN 0.673 nan 8.270 nan 0.000 0.433 124 A N 0.362 123.141 122.820 -0.068 0.000 2.015 124 A HA -0.099 4.219 4.320 -0.002 0.000 0.219 124 A C 1.947 179.504 177.584 -0.046 0.000 1.163 124 A CA 0.930 52.938 52.037 -0.049 0.000 0.646 124 A CB -0.239 18.735 19.000 -0.044 0.000 0.806 124 A HN 0.206 nan 8.150 nan 0.000 0.448 125 M N -0.779 118.786 119.600 -0.059 0.000 2.460 125 M HA 0.113 4.591 4.480 -0.002 0.000 0.263 125 M C 0.459 176.736 176.300 -0.037 0.000 1.071 125 M CA 0.625 55.896 55.300 -0.047 0.000 1.096 125 M CB -1.230 31.335 32.600 -0.058 0.000 1.408 125 M HN 0.428 nan 8.290 nan 0.000 0.463 126 L N 0.457 121.657 121.223 -0.039 0.000 3.634 126 L HA -0.302 4.037 4.340 -0.002 0.000 0.423 126 L C 0.925 177.779 176.870 -0.026 0.000 1.253 126 L CA 0.220 55.043 54.840 -0.030 0.000 0.885 126 L CB -2.784 39.261 42.059 -0.022 0.000 1.789 126 L HN 0.635 nan 8.230 nan 0.000 0.904 127 G N -1.954 106.827 108.800 -0.031 0.000 2.213 127 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.236 127 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.236 127 G C 0.295 175.182 174.900 -0.022 0.000 0.991 127 G CA 0.375 45.461 45.100 -0.024 0.000 0.629 127 G HN 0.514 nan 8.290 nan 0.000 0.517 128 Q N 0.699 120.485 119.800 -0.024 0.000 2.443 128 Q HA 0.509 4.847 4.340 -0.002 0.000 0.232 128 Q C 0.881 176.869 176.000 -0.019 0.000 1.026 128 Q CA 0.348 56.140 55.803 -0.019 0.000 0.924 128 Q CB 0.745 29.472 28.738 -0.019 0.000 1.256 128 Q HN 0.316 nan 8.270 nan 0.000 0.519 129 S N -0.066 115.626 115.700 -0.012 0.000 2.558 129 S HA -0.031 4.438 4.470 -0.002 0.000 0.293 129 S C 0.738 175.335 174.600 -0.006 0.000 1.292 129 S CA 0.438 58.635 58.200 -0.007 0.000 1.063 129 S CB 0.228 63.426 63.200 -0.003 0.000 0.831 129 S HN 0.730 nan 8.310 nan 0.000 0.499 130 T N 0.948 115.505 114.554 0.004 0.000 3.044 130 T HA 0.247 4.596 4.350 -0.002 0.000 0.260 130 T C 1.180 175.913 174.700 0.055 0.000 1.019 130 T CA 0.124 62.235 62.100 0.019 0.000 0.921 130 T CB 0.104 68.978 68.868 0.011 0.000 1.053 130 T HN 0.597 nan 8.240 nan 0.000 0.533 131 E N 2.431 122.650 120.200 0.032 0.000 2.065 131 E HA -0.213 4.135 4.350 -0.002 0.000 0.201 131 E C 2.111 178.730 176.600 0.033 0.000 1.016 131 E CA 1.698 58.114 56.400 0.027 0.000 0.818 131 E CB -0.279 29.427 29.700 0.011 0.000 0.749 131 E HN 0.446 nan 8.360 nan 0.000 0.453 132 E N -0.018 120.200 120.200 0.028 0.000 2.106 132 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 132 E C 2.330 178.963 176.600 0.055 0.000 0.984 132 E CA 0.716 57.134 56.400 0.030 0.000 0.806 132 E CB -0.256 29.455 29.700 0.018 0.000 0.750 132 E HN 0.379 nan 8.360 nan 0.000 0.458 133 L N 0.243 121.514 121.223 0.079 0.000 2.042 133 L HA -0.223 4.115 4.340 -0.002 0.000 0.210 133 L C 2.653 179.649 176.870 0.210 0.000 1.076 133 L CA 1.367 56.297 54.840 0.149 0.000 0.749 133 L CB -0.329 41.814 42.059 0.141 0.000 0.893 133 L HN 0.050 nan 8.230 nan 0.000 0.432 134 R N -0.803 119.803 120.500 0.177 0.000 2.081 134 R HA -0.125 4.213 4.340 -0.002 0.000 0.235 134 R C 2.244 178.534 176.300 -0.016 0.000 1.131 134 R CA 1.171 57.300 56.100 0.048 0.000 0.960 134 R CB -0.512 29.802 30.300 0.023 0.000 0.856 134 R HN 0.135 nan 8.270 nan 0.000 0.436 135 V N 1.107 121.026 119.914 0.007 0.000 2.287 135 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 135 V C 2.375 178.470 176.094 0.002 0.000 1.053 135 V CA 1.740 64.036 62.300 -0.006 0.000 1.027 135 V CB -0.420 31.404 31.823 0.001 0.000 0.646 135 V HN 0.267 nan 8.190 nan 0.000 0.447 136 R N -0.497 120.019 120.500 0.027 0.000 2.075 136 R HA -0.075 4.263 4.340 -0.002 0.000 0.232 136 R C 2.139 178.476 176.300 0.061 0.000 1.126 136 R CA 1.265 57.390 56.100 0.042 0.000 0.963 136 R CB -1.285 29.046 30.300 0.052 0.000 0.858 136 R HN 0.456 nan 8.270 nan 0.000 0.435 137 L N 0.983 122.232 121.223 0.044 0.000 2.012 137 L HA -0.089 4.249 4.340 -0.002 0.000 0.210 137 L C 2.189 179.029 176.870 -0.050 0.000 1.073 137 L CA 2.144 56.978 54.840 -0.010 0.000 0.748 137 L CB -0.852 41.104 42.059 -0.172 0.000 0.891 137 L HN 0.168 nan 8.230 nan 0.000 0.431 138 A N -0.846 121.927 122.820 -0.078 0.000 1.902 138 A HA -0.228 4.090 4.320 -0.002 0.000 0.217 138 A C 2.483 180.051 177.584 -0.025 0.000 1.181 138 A CA 2.261 54.249 52.037 -0.082 0.000 0.623 138 A CB -1.161 17.786 19.000 -0.088 0.000 0.818 138 A HN 0.687 nan 8.150 nan 0.000 0.443 139 S N -1.270 114.434 115.700 0.007 0.000 2.383 139 S HA -0.229 4.240 4.470 -0.002 0.000 0.227 139 S C 1.916 176.570 174.600 0.090 0.000 1.026 139 S CA 1.404 59.621 58.200 0.029 0.000 0.981 139 S CB -0.910 62.300 63.200 0.016 0.000 0.818 139 S HN 0.782 nan 8.310 nan 0.000 0.472 140 H N 0.283 119.343 119.070 -0.018 0.000 2.326 140 H HA 0.040 4.595 4.556 -0.002 0.000 0.301 140 H C 2.178 177.502 175.328 -0.008 0.000 1.081 140 H CA 1.111 57.157 56.048 -0.004 0.000 1.334 140 H CB -0.122 29.641 29.762 0.002 0.000 1.385 140 H HN 0.314 nan 8.280 nan 0.000 0.504 141 L N 1.571 122.815 121.223 0.034 0.000 2.079 141 L HA -0.187 4.151 4.340 -0.002 0.000 0.210 141 L C 2.539 179.400 176.870 -0.015 0.000 1.081 141 L CA 1.626 56.431 54.840 -0.059 0.000 0.752 141 L CB -0.769 41.224 42.059 -0.110 0.000 0.896 141 L HN 0.206 nan 8.230 nan 0.000 0.433 142 R N -0.645 119.860 120.500 0.009 0.000 2.096 142 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 142 R C 2.254 178.595 176.300 0.069 0.000 1.127 142 R CA 1.640 57.752 56.100 0.020 0.000 0.968 142 R CB -0.060 30.250 30.300 0.017 0.000 0.861 142 R HN 0.343 nan 8.270 nan 0.000 0.440 143 K N 0.044 120.504 120.400 0.101 0.000 2.103 143 K HA -0.036 4.283 4.320 -0.002 0.000 0.204 143 K C 2.071 178.750 176.600 0.132 0.000 1.052 143 K CA 1.094 57.454 56.287 0.122 0.000 0.945 143 K CB -0.017 32.569 32.500 0.143 0.000 0.722 143 K HN 0.188 nan 8.250 nan 0.000 0.443 144 L N 0.604 121.900 121.223 0.122 0.000 2.046 144 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 144 L C 2.416 179.371 176.870 0.143 0.000 1.077 144 L CA 1.330 56.228 54.840 0.097 0.000 0.747 144 L CB -0.386 41.678 42.059 0.007 0.000 0.896 144 L HN 0.142 nan 8.230 nan 0.000 0.432 145 R N 0.045 120.627 120.500 0.137 0.000 2.092 145 R HA -0.149 4.190 4.340 -0.002 0.000 0.231 145 R C 2.164 178.680 176.300 0.359 0.000 1.119 145 R CA 1.228 57.473 56.100 0.241 0.000 0.970 145 R CB -0.250 30.076 30.300 0.043 0.000 0.864 145 R HN 0.448 nan 8.270 nan 0.000 0.440 146 E N 0.252 120.590 120.200 0.231 0.000 2.110 146 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 146 E C 2.087 178.782 176.600 0.157 0.000 0.988 146 E CA 0.969 57.487 56.400 0.195 0.000 0.804 146 E CB -0.060 29.718 29.700 0.130 0.000 0.745 146 E HN 0.227 nan 8.360 nan 0.000 0.458 147 R N 0.622 121.209 120.500 0.145 0.000 2.066 147 R HA -0.140 4.198 4.340 -0.002 0.000 0.232 147 R C 2.450 178.820 176.300 0.117 0.000 1.131 147 R CA 0.866 57.033 56.100 0.112 0.000 0.955 147 R CB -0.224 30.139 30.300 0.105 0.000 0.851 147 R HN 0.120 nan 8.270 nan 0.000 0.432 148 L N 0.831 122.163 121.223 0.181 0.000 2.079 148 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 148 L C 1.979 178.900 176.870 0.087 0.000 1.081 148 L CA 1.531 56.482 54.840 0.185 0.000 0.752 148 L CB -0.539 41.729 42.059 0.349 0.000 0.896 148 L HN 0.268 nan 8.230 nan 0.000 0.433 149 L N -0.348 120.910 121.223 0.057 0.000 2.027 149 L HA -0.156 4.183 4.340 -0.002 0.000 0.206 149 L C 2.738 179.558 176.870 -0.083 0.000 1.074 149 L CA 1.830 56.560 54.840 -0.183 0.000 0.745 149 L CB -0.724 41.225 42.059 -0.184 0.000 0.898 149 L HN 0.309 nan 8.230 nan 0.000 0.433 150 R N -0.419 120.079 120.500 -0.003 0.000 2.094 150 R HA -0.212 4.126 4.340 -0.002 0.000 0.239 150 R C 1.943 178.243 176.300 -0.000 0.000 1.137 150 R CA 2.220 58.323 56.100 0.004 0.000 0.943 150 R CB -0.364 29.953 30.300 0.029 0.000 0.850 150 R HN 0.439 nan 8.270 nan 0.000 0.433 151 D N -0.190 120.217 120.400 0.011 0.000 2.144 151 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 151 D C 1.685 177.990 176.300 0.007 0.000 0.984 151 D CA 1.463 55.467 54.000 0.007 0.000 0.834 151 D CB -0.288 40.519 40.800 0.012 0.000 0.955 151 D HN 0.417 nan 8.370 nan 0.000 0.465 152 A N 0.999 123.822 122.820 0.004 0.000 1.898 152 A HA -0.179 4.139 4.320 -0.002 0.000 0.216 152 A C 1.786 179.399 177.584 0.049 0.000 1.181 152 A CA 1.683 53.748 52.037 0.046 0.000 0.620 152 A CB -0.402 18.586 19.000 -0.019 0.000 0.819 152 A HN 0.026 nan 8.150 nan 0.000 0.442 153 D N -0.253 120.138 120.400 -0.015 0.000 2.097 153 D HA -0.116 4.523 4.640 -0.002 0.000 0.195 153 D C 1.621 177.932 176.300 0.018 0.000 0.989 153 D CA 1.596 55.590 54.000 -0.011 0.000 0.827 153 D CB -0.380 40.399 40.800 -0.035 0.000 0.966 153 D HN 0.555 nan 8.370 nan 0.000 0.456 154 D N -0.508 119.897 120.400 0.010 0.000 2.097 154 D HA -0.129 4.509 4.640 -0.002 0.000 0.195 154 D C 1.926 178.230 176.300 0.006 0.000 0.989 154 D CA 0.502 54.505 54.000 0.005 0.000 0.827 154 D CB -0.078 40.720 40.800 -0.004 0.000 0.966 154 D HN 0.071 nan 8.370 nan 0.000 0.456 155 L N 0.506 121.734 121.223 0.009 0.000 2.083 155 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 155 L C 2.050 178.944 176.870 0.040 0.000 1.083 155 L CA 1.714 56.539 54.840 -0.025 0.000 0.752 155 L CB -0.624 41.391 42.059 -0.072 0.000 0.899 155 L HN 0.125 nan 8.230 nan 0.000 0.433 156 Q N -0.646 119.248 119.800 0.157 0.000 2.124 156 Q HA -0.239 4.100 4.340 -0.002 0.000 0.202 156 Q C 2.206 178.277 176.000 0.118 0.000 0.977 156 Q CA 1.732 57.671 55.803 0.226 0.000 0.850 156 Q CB -0.071 28.776 28.738 0.183 0.000 0.901 156 Q HN 0.396 nan 8.270 nan 0.000 0.429 157 K N 0.424 120.862 120.400 0.062 0.000 2.148 157 K HA -0.061 4.258 4.320 -0.002 0.000 0.204 157 K C 1.957 178.574 176.600 0.029 0.000 1.050 157 K CA 0.977 57.290 56.287 0.042 0.000 0.942 157 K CB 0.112 32.627 32.500 0.025 0.000 0.724 157 K HN 0.083 nan 8.250 nan 0.000 0.446 158 R N -0.028 120.470 120.500 -0.003 0.000 2.073 158 R HA 0.010 4.348 4.340 -0.002 0.000 0.229 158 R C 2.210 178.464 176.300 -0.076 0.000 1.120 158 R CA 0.976 57.047 56.100 -0.048 0.000 0.967 158 R CB -0.382 29.859 30.300 -0.100 0.000 0.862 158 R HN 0.117 nan 8.270 nan 0.000 0.436 159 L N 0.449 121.640 121.223 -0.053 0.000 2.046 159 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 159 L C 2.683 179.608 176.870 0.092 0.000 1.077 159 L CA 1.354 56.179 54.840 -0.026 0.000 0.747 159 L CB -0.524 41.607 42.059 0.121 0.000 0.896 159 L HN 0.248 nan 8.230 nan 0.000 0.432 160 A N -0.202 122.690 122.820 0.120 0.000 1.902 160 A HA -0.112 4.206 4.320 -0.002 0.000 0.217 160 A C 1.607 179.260 177.584 0.115 0.000 1.181 160 A CA 1.517 53.631 52.037 0.129 0.000 0.623 160 A CB -0.738 18.324 19.000 0.104 0.000 0.818 160 A HN 0.303 nan 8.150 nan 0.000 0.443 161 V N -2.992 116.981 119.914 0.099 0.000 2.847 161 V HA 0.381 4.500 4.120 -0.002 0.000 0.364 161 V C 0.170 176.367 176.094 0.172 0.000 1.374 161 V CA -0.868 61.494 62.300 0.103 0.000 1.542 161 V CB -1.572 30.293 31.823 0.070 0.000 1.471 161 V HN 0.325 nan 8.190 nan 0.000 0.557 162 Y N 0.000 120.300 120.300 0.000 0.000 2.660 162 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 162 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 162 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 162 Y HN 0.000 nan 8.280 nan 0.000 0.758