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 3k8r_1_B DATA FIRST_RESID 22 DATA SEQUENCE NEPRAAKARY DRSSARVIVD LENGCTFAFP PRLAQGLEGA SDDQLCAVEI DATA SEQUENCE LGQGYGLHWE TLDVDLSLPG LXAGIFGTKA WXA 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.536 175.510 0.043 0.000 1.280 22 N CA 0.000 53.069 53.050 0.032 0.000 0.885 22 N CB 0.000 38.495 38.487 0.013 0.000 1.341 23 E N 1.785 122.039 120.200 0.090 0.000 2.244 23 E HA 0.564 4.914 4.350 -0.000 0.000 0.266 23 E C -2.471 174.217 176.600 0.147 0.000 0.914 23 E CA -1.765 54.711 56.400 0.127 0.000 0.794 23 E CB 1.918 31.739 29.700 0.201 0.000 1.210 23 E HN -0.090 nan 8.360 nan 0.000 0.414 24 P HA 0.294 nan 4.420 nan 0.000 0.275 24 P C -1.084 176.258 177.300 0.070 0.000 1.227 24 P CA -0.305 62.836 63.100 0.069 0.000 0.781 24 P CB 0.833 32.556 31.700 0.039 0.000 0.906 25 R N 1.424 121.900 120.500 -0.039 0.000 2.538 25 R HA 0.577 4.916 4.340 -0.000 0.000 0.292 25 R C -0.721 175.503 176.300 -0.127 0.000 1.008 25 R CA -0.660 55.319 56.100 -0.202 0.000 0.896 25 R CB 1.744 31.827 30.300 -0.362 0.000 1.187 25 R HN 0.580 nan 8.270 nan 0.000 0.440 26 A N 2.915 125.667 122.820 -0.114 0.000 2.522 26 A HA 0.341 4.661 4.320 -0.000 0.000 0.256 26 A C 0.865 178.412 177.584 -0.061 0.000 1.086 26 A CA 0.646 52.656 52.037 -0.045 0.000 0.763 26 A CB 0.466 19.459 19.000 -0.011 0.000 1.024 26 A HN 0.948 nan 8.150 nan 0.000 0.502 27 A N 3.280 126.081 122.820 -0.032 0.000 1.956 27 A HA 0.297 4.617 4.320 -0.000 0.000 0.212 27 A C 0.937 178.507 177.584 -0.023 0.000 1.188 27 A CA 0.974 52.991 52.037 -0.033 0.000 0.675 27 A CB 0.169 19.156 19.000 -0.022 0.000 0.845 27 A HN 0.738 nan 8.150 nan 0.000 0.455 28 K N -1.739 118.657 120.400 -0.006 0.000 2.532 28 K HA 0.687 5.006 4.320 -0.000 0.000 0.265 28 K C -1.478 175.129 176.600 0.012 0.000 0.948 28 K CA -0.271 56.013 56.287 -0.004 0.000 0.842 28 K CB 2.454 34.954 32.500 -0.001 0.000 1.392 28 K HN 0.268 nan 8.250 nan 0.000 0.436 29 A N 1.989 124.810 122.820 0.001 0.000 2.488 29 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 29 A C -1.273 176.315 177.584 0.006 0.000 1.044 29 A CA -0.814 51.233 52.037 0.017 0.000 0.693 29 A CB 1.379 20.377 19.000 -0.003 0.000 1.272 29 A HN 0.854 nan 8.150 nan 0.000 0.402 30 R N 0.504 121.021 120.500 0.028 0.000 2.752 30 R HA 0.625 4.965 4.340 -0.000 0.000 0.271 30 R C -1.992 174.364 176.300 0.093 0.000 1.026 30 R CA -0.783 55.344 56.100 0.045 0.000 0.901 30 R CB 1.075 31.385 30.300 0.016 0.000 1.243 30 R HN 0.760 nan 8.270 nan 0.000 0.463 31 Y N 1.180 121.484 120.300 0.007 0.000 2.331 31 Y HA 0.313 4.863 4.550 -0.000 0.000 0.338 31 Y C -1.107 174.782 175.900 -0.018 0.000 0.976 31 Y CA -0.908 57.190 58.100 -0.003 0.000 1.137 31 Y CB 1.562 40.050 38.460 0.047 0.000 1.172 31 Y HN 0.800 nan 8.280 nan 0.000 0.478 32 D N 5.177 125.194 120.400 -0.638 0.000 2.380 32 D HA 0.252 4.892 4.640 -0.000 0.000 0.230 32 D C 0.737 176.581 176.300 -0.760 0.000 1.154 32 D CA -0.169 53.530 54.000 -0.501 0.000 0.859 32 D CB 0.828 41.437 40.800 -0.319 0.000 1.045 32 D HN 0.694 nan 8.370 nan 0.000 0.495 33 R N 2.091 122.319 120.500 -0.454 0.000 2.092 33 R HA -0.109 4.230 4.340 -0.000 0.000 0.231 33 R C 2.001 178.195 176.300 -0.176 0.000 1.119 33 R CA 0.866 56.814 56.100 -0.252 0.000 0.970 33 R CB -0.354 29.942 30.300 -0.006 0.000 0.864 33 R HN 0.410 nan 8.270 nan 0.000 0.440 34 S N 1.084 116.694 115.700 -0.150 0.000 2.359 34 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 34 S C 1.957 176.489 174.600 -0.112 0.000 1.038 34 S CA 2.115 60.254 58.200 -0.102 0.000 1.051 34 S CB -0.182 62.965 63.200 -0.087 0.000 0.944 34 S HN 0.489 nan 8.310 nan 0.000 0.433 35 S N 0.416 116.022 115.700 -0.158 0.000 2.575 35 S HA 0.575 5.045 4.470 -0.000 0.000 0.215 35 S C 0.855 175.360 174.600 -0.159 0.000 0.966 35 S CA 0.814 58.931 58.200 -0.138 0.000 0.911 35 S CB -0.216 62.903 63.200 -0.135 0.000 0.780 35 S HN 1.552 nan 8.310 nan 0.000 0.514 36 A N 1.056 123.736 122.820 -0.232 0.000 2.687 36 A HA -0.150 4.170 4.320 -0.000 0.000 0.299 36 A C 0.206 177.708 177.584 -0.137 0.000 1.497 36 A CA 0.723 52.664 52.037 -0.161 0.000 0.751 36 A CB -1.605 17.404 19.000 0.014 0.000 1.048 36 A HN 0.514 nan 8.150 nan 0.000 0.464 37 R N -1.287 119.004 120.500 -0.349 0.000 2.771 37 R HA 0.607 4.947 4.340 -0.000 0.000 0.274 37 R C -0.703 175.423 176.300 -0.290 0.000 0.987 37 R CA -0.692 55.259 56.100 -0.248 0.000 0.908 37 R CB 1.729 31.896 30.300 -0.221 0.000 1.213 37 R HN 0.369 nan 8.270 nan 0.000 0.468 38 V N 3.945 123.652 119.914 -0.344 0.000 2.385 38 V HA 0.394 4.514 4.120 -0.000 0.000 0.269 38 V C 0.532 176.466 176.094 -0.266 0.000 1.043 38 V CA -0.414 61.697 62.300 -0.314 0.000 0.906 38 V CB 0.817 32.200 31.823 -0.732 0.000 0.995 38 V HN 0.491 nan 8.190 nan 0.000 0.467 39 I N 5.552 126.061 120.570 -0.102 0.000 2.339 39 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 39 I C -0.431 175.722 176.117 0.059 0.000 0.994 39 I CA -0.596 60.684 61.300 -0.033 0.000 1.191 39 I CB 1.765 39.734 38.000 -0.052 0.000 1.343 39 I HN 0.277 nan 8.210 nan 0.000 0.458 40 V N 5.289 125.294 119.914 0.151 0.000 2.384 40 V HA 0.264 4.383 4.120 -0.000 0.000 0.287 40 V C -0.417 175.764 176.094 0.146 0.000 1.020 40 V CA -0.731 61.679 62.300 0.184 0.000 0.850 40 V CB 1.594 33.605 31.823 0.314 0.000 0.987 40 V HN 0.583 nan 8.190 nan 0.000 0.436 41 D N 5.630 126.082 120.400 0.086 0.000 2.396 41 D HA 0.387 5.027 4.640 -0.000 0.000 0.225 41 D C 0.034 176.366 176.300 0.053 0.000 1.121 41 D CA -0.074 53.964 54.000 0.063 0.000 0.853 41 D CB 1.722 42.543 40.800 0.034 0.000 1.043 41 D HN 0.343 nan 8.370 nan 0.000 0.500 42 L N 1.205 122.466 121.223 0.064 0.000 2.453 42 L HA 0.127 4.467 4.340 -0.000 0.000 0.261 42 L C 1.849 178.729 176.870 0.016 0.000 1.179 42 L CA -0.273 54.591 54.840 0.039 0.000 0.813 42 L CB 0.799 42.889 42.059 0.052 0.000 1.110 42 L HN 0.374 nan 8.230 nan 0.000 0.466 43 E N 0.909 121.106 120.200 -0.005 0.000 2.418 43 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 43 E C 0.831 177.429 176.600 -0.003 0.000 1.026 43 E CA 0.584 56.975 56.400 -0.014 0.000 0.862 43 E CB 0.208 29.885 29.700 -0.038 0.000 0.799 43 E HN 0.681 nan 8.360 nan 0.000 0.518 44 N N -1.189 117.516 118.700 0.008 0.000 2.235 44 N HA 0.088 4.828 4.740 -0.000 0.000 0.209 44 N C 0.861 176.382 175.510 0.018 0.000 1.122 44 N CA 0.641 53.698 53.050 0.013 0.000 0.845 44 N CB 0.826 39.324 38.487 0.017 0.000 1.004 44 N HN 0.104 nan 8.380 nan 0.000 0.499 45 G N -1.119 107.693 108.800 0.020 0.000 2.175 45 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.244 45 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.244 45 G C 0.036 174.957 174.900 0.035 0.000 0.982 45 G CA 0.148 45.262 45.100 0.024 0.000 0.641 45 G HN 0.480 nan 8.290 nan 0.000 0.527 46 C N 0.672 120.000 119.300 0.046 0.000 2.347 46 C HA 0.877 5.337 4.460 -0.000 0.000 0.366 46 C C 0.695 175.737 174.990 0.087 0.000 1.241 46 C CA 0.187 59.245 59.018 0.066 0.000 2.360 46 C CB 1.360 29.145 27.740 0.075 0.000 2.290 46 C HN 0.521 nan 8.230 nan 0.000 0.587 47 T N 1.218 115.840 114.554 0.113 0.000 2.893 47 T HA 0.576 4.926 4.350 -0.000 0.000 0.293 47 T C -1.187 173.651 174.700 0.230 0.000 1.027 47 T CA -0.147 62.036 62.100 0.138 0.000 0.988 47 T CB 1.290 70.207 68.868 0.081 0.000 1.043 47 T HN 0.479 nan 8.240 nan 0.000 0.461 48 F N 2.021 122.029 119.950 0.096 0.000 2.556 48 F HA 0.757 5.284 4.527 -0.000 0.000 0.314 48 F C -1.000 174.908 175.800 0.180 0.000 1.106 48 F CA -0.688 57.397 58.000 0.142 0.000 0.911 48 F CB 1.183 40.281 39.000 0.163 0.000 1.190 48 F HN 0.766 nan 8.300 nan 0.000 0.448 49 A N 5.519 128.030 122.820 -0.514 0.000 2.435 49 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 49 A C -1.927 175.401 177.584 -0.427 0.000 1.064 49 A CA -0.528 51.309 52.037 -0.333 0.000 0.727 49 A CB 1.052 19.932 19.000 -0.199 0.000 1.284 49 A HN 0.956 nan 8.150 nan 0.000 0.415 50 F N 0.165 119.961 119.950 -0.256 0.000 2.608 50 F HA 0.787 5.314 4.527 -0.000 0.000 0.309 50 F C -3.121 172.675 175.800 -0.006 0.000 1.103 50 F CA -2.914 55.011 58.000 -0.125 0.000 0.954 50 F CB 1.765 40.810 39.000 0.074 0.000 1.267 50 F HN 0.255 nan 8.300 nan 0.000 0.444 51 P HA 0.192 nan 4.420 nan 0.000 0.276 51 P C -2.190 175.195 177.300 0.140 0.000 1.253 51 P CA -1.454 61.667 63.100 0.035 0.000 0.766 51 P CB 1.189 32.899 31.700 0.017 0.000 0.845 52 P HA -0.109 nan 4.420 nan 0.000 0.219 52 P C 0.599 177.971 177.300 0.120 0.000 1.146 52 P CA 1.297 64.488 63.100 0.151 0.000 0.808 52 P CB 0.263 31.959 31.700 -0.008 0.000 0.779 53 R N -0.178 120.366 120.500 0.073 0.000 3.541 53 R HA 0.318 4.658 4.340 -0.000 0.000 0.277 53 R C 1.340 177.690 176.300 0.083 0.000 1.539 53 R CA -0.132 56.009 56.100 0.068 0.000 1.338 53 R CB -0.345 29.974 30.300 0.033 0.000 1.343 53 R HN 0.288 nan 8.270 nan 0.000 0.623 54 L N -0.633 120.637 121.223 0.079 0.000 2.749 54 L HA 0.332 4.672 4.340 -0.000 0.000 0.242 54 L C 0.572 177.539 176.870 0.161 0.000 1.103 54 L CA -0.094 54.730 54.840 -0.027 0.000 0.906 54 L CB 0.632 42.415 42.059 -0.459 0.000 1.228 54 L HN 0.117 nan 8.230 nan 0.000 0.517 55 A N 0.781 123.686 122.820 0.142 0.000 2.289 55 A HA 0.276 4.596 4.320 -0.000 0.000 0.298 55 A C -0.021 177.385 177.584 -0.297 0.000 1.208 55 A CA -0.149 51.896 52.037 0.013 0.000 0.845 55 A CB 0.443 19.491 19.000 0.080 0.000 1.125 55 A HN 0.259 nan 8.150 nan 0.000 0.517 56 Q N 1.511 120.734 119.800 -0.962 0.000 2.255 56 Q HA 0.373 4.713 4.340 -0.000 0.000 0.280 56 Q C 1.133 176.791 176.000 -0.570 0.000 1.068 56 Q CA 1.489 56.480 55.803 -1.353 0.000 0.911 56 Q CB 0.131 27.779 28.738 -1.816 0.000 1.157 56 Q HN 1.504 nan 8.270 nan 0.000 0.380 57 G N 3.179 111.762 108.800 -0.361 0.000 2.436 57 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.204 57 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.204 57 G C 0.510 175.267 174.900 -0.239 0.000 1.026 57 G CA 0.134 45.085 45.100 -0.249 0.000 0.658 57 G HN 0.587 nan 8.290 nan 0.000 0.499 58 L N 1.615 122.684 121.223 -0.257 0.000 2.567 58 L HA 0.300 4.640 4.340 -0.000 0.000 0.225 58 L C 0.900 177.677 176.870 -0.155 0.000 1.119 58 L CA -0.051 54.614 54.840 -0.291 0.000 0.871 58 L CB -0.152 41.699 42.059 -0.347 0.000 1.036 58 L HN 0.307 nan 8.230 nan 0.000 0.459 59 E N 0.877 121.047 120.200 -0.051 0.000 2.653 59 E HA 0.039 4.389 4.350 -0.000 0.000 0.264 59 E C 1.262 177.840 176.600 -0.038 0.000 0.949 59 E CA 0.845 57.252 56.400 0.012 0.000 0.953 59 E CB 0.025 29.778 29.700 0.089 0.000 0.925 59 E HN 0.320 nan 8.360 nan 0.000 0.475 60 G N 1.895 110.674 108.800 -0.035 0.000 2.233 60 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.270 60 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.270 60 G C 0.286 175.140 174.900 -0.077 0.000 1.011 60 G CA 0.168 45.240 45.100 -0.046 0.000 0.762 60 G HN 0.784 nan 8.290 nan 0.000 0.511 61 A N 0.102 122.849 122.820 -0.122 0.000 2.363 61 A HA 0.767 5.087 4.320 -0.000 0.000 0.270 61 A C 0.965 178.457 177.584 -0.152 0.000 1.121 61 A CA 0.704 52.645 52.037 -0.160 0.000 0.800 61 A CB 0.539 19.384 19.000 -0.257 0.000 1.052 61 A HN 1.870 nan 8.150 nan 0.000 0.493 62 S N 1.823 117.451 115.700 -0.119 0.000 2.600 62 S HA 0.147 4.617 4.470 -0.000 0.000 0.265 62 S C 0.358 174.870 174.600 -0.147 0.000 1.325 62 S CA 0.025 58.166 58.200 -0.098 0.000 1.002 62 S CB 0.582 63.749 63.200 -0.054 0.000 0.921 62 S HN 0.618 nan 8.310 nan 0.000 0.554 63 D N 1.121 121.459 120.400 -0.103 0.000 2.106 63 D HA -0.102 4.537 4.640 -0.000 0.000 0.191 63 D C 1.403 177.667 176.300 -0.060 0.000 0.997 63 D CA 1.694 55.636 54.000 -0.097 0.000 0.834 63 D CB -0.564 40.289 40.800 0.089 0.000 0.956 63 D HN 0.658 nan 8.370 nan 0.000 0.448 64 D N 0.316 120.710 120.400 -0.010 0.000 2.116 64 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 64 D C 2.148 178.454 176.300 0.010 0.000 0.998 64 D CA 0.983 54.992 54.000 0.014 0.000 0.836 64 D CB -0.283 40.525 40.800 0.013 0.000 0.951 64 D HN 0.352 nan 8.370 nan 0.000 0.449 65 Q N -0.317 119.467 119.800 -0.026 0.000 2.084 65 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 65 Q C 2.501 178.519 176.000 0.031 0.000 0.978 65 Q CA 0.663 56.459 55.803 -0.010 0.000 0.844 65 Q CB -0.115 28.582 28.738 -0.069 0.000 0.898 65 Q HN 0.334 nan 8.270 nan 0.000 0.426 66 L N -0.133 121.026 121.223 -0.107 0.000 2.079 66 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 66 L C 2.478 179.495 176.870 0.245 0.000 1.081 66 L CA 0.692 55.486 54.840 -0.077 0.000 0.752 66 L CB -0.520 41.103 42.059 -0.727 0.000 0.896 66 L HN 0.395 nan 8.230 nan 0.000 0.433 67 C N -0.021 119.370 119.300 0.152 0.000 2.409 67 C HA -0.142 4.318 4.460 -0.000 0.000 0.284 67 C C 2.942 178.013 174.990 0.135 0.000 1.354 67 C CA 0.554 59.682 59.018 0.184 0.000 1.787 67 C CB -1.347 26.471 27.740 0.131 0.000 1.900 67 C HN 0.594 nan 8.230 nan 0.000 0.520 68 A N -0.032 122.887 122.820 0.165 0.000 2.216 68 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 68 A C 1.172 178.661 177.584 -0.159 0.000 1.160 68 A CA 0.559 52.639 52.037 0.072 0.000 0.725 68 A CB -0.558 18.535 19.000 0.154 0.000 0.784 68 A HN 0.440 nan 8.150 nan 0.000 0.472 69 V N 0.777 120.484 119.914 -0.345 0.000 2.752 69 V HA 0.004 4.124 4.120 -0.000 0.000 0.306 69 V C 0.105 175.928 176.094 -0.452 0.000 1.099 69 V CA 0.733 62.500 62.300 -0.887 0.000 1.240 69 V CB 0.197 31.634 31.823 -0.644 0.000 0.887 69 V HN 0.644 nan 8.190 nan 0.000 0.499 70 E N 5.151 125.077 120.200 -0.456 0.000 2.369 70 E HA 0.554 4.903 4.350 -0.000 0.000 0.270 70 E C -1.076 175.428 176.600 -0.159 0.000 0.909 70 E CA -0.908 55.376 56.400 -0.195 0.000 0.775 70 E CB 2.393 32.055 29.700 -0.063 0.000 1.270 70 E HN 0.656 nan 8.360 nan 0.000 0.445 71 I N 2.747 123.259 120.570 -0.097 0.000 2.359 71 I HA 0.381 4.551 4.170 -0.000 0.000 0.294 71 I C -0.361 175.714 176.117 -0.070 0.000 0.987 71 I CA -0.248 61.007 61.300 -0.075 0.000 1.225 71 I CB 0.666 38.624 38.000 -0.069 0.000 1.366 71 I HN 0.250 nan 8.210 nan 0.000 0.466 72 L N 3.977 125.166 121.223 -0.058 0.000 2.251 72 L HA 0.815 5.155 4.340 -0.000 0.000 0.244 72 L C 0.594 177.442 176.870 -0.037 0.000 1.095 72 L CA -0.534 54.262 54.840 -0.072 0.000 0.910 72 L CB 1.802 43.782 42.059 -0.131 0.000 1.516 72 L HN 0.806 nan 8.230 nan 0.000 0.429 73 G N -0.062 108.725 108.800 -0.023 0.000 2.553 73 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 73 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 73 G C 0.241 175.138 174.900 -0.005 0.000 1.277 73 G CA 0.159 45.280 45.100 0.034 0.000 0.910 73 G HN 0.487 nan 8.290 nan 0.000 0.576 74 Q N 0.240 120.043 119.800 0.005 0.000 1.994 74 Q HA 0.180 4.519 4.340 -0.000 0.000 0.198 74 Q C 2.133 178.005 176.000 -0.214 0.000 0.976 74 Q CA 2.469 58.211 55.803 -0.102 0.000 0.828 74 Q CB -0.354 28.324 28.738 -0.101 0.000 0.894 74 Q HN 1.769 nan 8.270 nan 0.000 0.432 75 G N -1.436 107.116 108.800 -0.415 0.000 5.542 75 G HA2 0.181 4.141 3.960 -0.000 0.000 0.207 75 G HA3 0.181 4.141 3.960 -0.000 0.000 0.207 75 G C -0.227 174.453 174.900 -0.366 0.000 0.764 75 G CA -0.317 44.579 45.100 -0.340 0.000 0.692 75 G HN 0.103 nan 8.290 nan 0.000 0.330 76 Y N 0.716 121.005 120.300 -0.019 0.000 2.478 76 Y HA 0.389 4.939 4.550 -0.000 0.000 0.261 76 Y C 1.731 177.623 175.900 -0.014 0.000 1.127 76 Y CA -0.107 57.979 58.100 -0.023 0.000 1.288 76 Y CB 0.994 39.436 38.460 -0.030 0.000 1.084 76 Y HN 0.266 nan 8.280 nan 0.000 0.530 77 G N 0.295 109.162 108.800 0.111 0.000 2.448 77 G HA2 0.606 4.566 3.960 -0.000 0.000 0.324 77 G HA3 0.606 4.566 3.960 -0.000 0.000 0.324 77 G C -1.329 173.610 174.900 0.066 0.000 1.203 77 G CA -0.642 44.514 45.100 0.093 0.000 0.954 77 G HN 0.007 nan 8.290 nan 0.000 0.480 78 L N 1.311 122.593 121.223 0.098 0.000 2.295 78 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 78 L C -0.369 176.523 176.870 0.037 0.000 1.035 78 L CA -0.941 53.906 54.840 0.011 0.000 0.806 78 L CB 1.837 43.967 42.059 0.117 0.000 1.214 78 L HN 0.684 nan 8.230 nan 0.000 0.426 79 H N 2.749 121.642 119.070 -0.294 0.000 2.637 79 H HA 0.462 5.018 4.556 -0.000 0.000 0.363 79 H C -1.761 173.392 175.328 -0.292 0.000 1.131 79 H CA -0.516 55.460 56.048 -0.120 0.000 1.183 79 H CB 1.581 31.302 29.762 -0.069 0.000 1.637 79 H HN 0.429 nan 8.280 nan 0.000 0.531 80 W N 5.348 126.339 121.300 -0.516 0.000 2.463 80 W HA 0.126 4.786 4.660 -0.000 0.000 0.316 80 W C 0.392 176.572 176.519 -0.566 0.000 1.004 80 W CA -0.516 56.609 57.345 -0.365 0.000 1.309 80 W CB 1.813 31.167 29.460 -0.177 0.000 1.288 80 W HN 0.820 nan 8.180 nan 0.000 0.423 81 E N 1.517 121.571 120.200 -0.243 0.000 2.012 81 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 81 E C 1.873 178.479 176.600 0.010 0.000 1.007 81 E CA 2.614 58.986 56.400 -0.046 0.000 0.816 81 E CB -0.016 29.760 29.700 0.126 0.000 0.762 81 E HN 0.223 nan 8.360 nan 0.000 0.451 82 T N 0.892 115.471 114.554 0.040 0.000 2.746 82 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 82 T C 1.821 176.533 174.700 0.020 0.000 1.039 82 T CA 1.363 63.484 62.100 0.036 0.000 1.142 82 T CB -0.253 68.639 68.868 0.040 0.000 0.866 82 T HN 0.122 nan 8.240 nan 0.000 0.444 83 L N 0.777 122.014 121.223 0.024 0.000 2.376 83 L HA 0.028 4.368 4.340 -0.000 0.000 0.219 83 L C 0.850 177.706 176.870 -0.024 0.000 1.133 83 L CA 0.406 55.234 54.840 -0.020 0.000 0.816 83 L CB -0.526 41.488 42.059 -0.075 0.000 0.933 83 L HN 0.281 nan 8.230 nan 0.000 0.449 84 D N 0.378 120.770 120.400 -0.014 0.000 2.705 84 D HA -0.162 4.478 4.640 -0.000 0.000 0.240 84 D C -0.880 175.418 176.300 -0.004 0.000 1.137 84 D CA 0.251 54.246 54.000 -0.008 0.000 0.677 84 D CB -0.779 40.029 40.800 0.014 0.000 1.049 84 D HN -0.055 nan 8.370 nan 0.000 0.427 85 V N 1.339 121.260 119.914 0.011 0.000 2.604 85 V HA 0.569 4.689 4.120 -0.000 0.000 0.305 85 V C 0.025 176.238 176.094 0.198 0.000 1.043 85 V CA -0.719 61.612 62.300 0.052 0.000 0.888 85 V CB 2.224 34.007 31.823 -0.067 0.000 0.995 85 V HN 0.157 nan 8.190 nan 0.000 0.429 86 D N 4.541 125.049 120.400 0.180 0.000 2.575 86 D HA 0.508 5.148 4.640 -0.000 0.000 0.250 86 D C -0.927 175.477 176.300 0.174 0.000 1.279 86 D CA -0.152 53.990 54.000 0.235 0.000 0.925 86 D CB 2.324 43.247 40.800 0.205 0.000 1.261 86 D HN 0.294 nan 8.370 nan 0.000 0.567 87 L N 1.018 122.382 121.223 0.235 0.000 2.317 87 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 87 L C 0.722 177.647 176.870 0.091 0.000 1.024 87 L CA -0.811 54.114 54.840 0.142 0.000 0.810 87 L CB 1.980 44.161 42.059 0.203 0.000 1.240 87 L HN 0.199 nan 8.230 nan 0.000 0.427 88 S N 1.952 117.661 115.700 0.016 0.000 2.448 88 S HA 0.108 4.578 4.470 -0.000 0.000 0.279 88 S C 0.858 175.435 174.600 -0.038 0.000 1.195 88 S CA -0.675 57.522 58.200 -0.004 0.000 1.051 88 S CB 0.515 63.687 63.200 -0.046 0.000 0.948 88 S HN 0.553 nan 8.310 nan 0.000 0.493 89 L N 8.014 129.241 121.223 0.007 0.000 2.012 89 L HA 0.123 4.463 4.340 -0.000 0.000 0.210 89 L C -1.081 175.697 176.870 -0.153 0.000 1.073 89 L CA 2.052 56.865 54.840 -0.044 0.000 0.748 89 L CB -1.389 40.689 42.059 0.032 0.000 0.891 89 L HN 0.495 nan 8.230 nan 0.000 0.431 90 P HA -0.087 nan 4.420 nan 0.000 0.216 90 P C 1.644 178.827 177.300 -0.196 0.000 1.150 90 P CA 1.705 64.717 63.100 -0.146 0.000 0.837 90 P CB -0.409 31.219 31.700 -0.120 0.000 0.786 91 G N -0.202 108.490 108.800 -0.179 0.000 2.421 91 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 91 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 91 G C 0.769 175.477 174.900 -0.319 0.000 1.171 91 G CA 0.317 45.291 45.100 -0.210 0.000 0.775 91 G HN 0.184 nan 8.290 nan 0.000 0.543 95 G N -0.235 108.376 108.800 -0.315 0.000 2.159 95 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.227 95 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.227 95 G C -0.024 174.457 174.900 -0.699 0.000 0.986 95 G CA 0.109 44.956 45.100 -0.421 0.000 0.651 95 G HN 0.853 nan 8.290 nan 0.000 0.523 96 I N 0.992 121.188 120.570 -0.624 0.000 2.297 96 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 96 I C 0.656 176.452 176.117 -0.534 0.000 1.033 96 I CA -0.673 60.376 61.300 -0.418 0.000 1.253 96 I CB 0.449 38.320 38.000 -0.214 0.000 1.396 96 I HN -0.015 nan 8.210 nan 0.000 0.476 97 F N 4.109 124.085 119.950 0.043 0.000 2.678 97 F HA 0.472 4.999 4.527 -0.000 0.000 0.305 97 F C 1.254 176.969 175.800 -0.142 0.000 1.090 97 F CA -0.333 57.661 58.000 -0.010 0.000 1.272 97 F CB 0.577 39.658 39.000 0.135 0.000 1.060 97 F HN 0.538 nan 8.300 nan 0.000 0.576 98 G N -0.420 108.430 108.800 0.082 0.000 2.341 98 G HA2 0.358 4.318 3.960 -0.000 0.000 0.299 98 G HA3 0.358 4.318 3.960 -0.000 0.000 0.299 98 G C -0.878 174.081 174.900 0.100 0.000 1.274 98 G CA -0.388 44.680 45.100 -0.054 0.000 0.853 98 G HN -0.007 nan 8.290 nan 0.000 0.493 99 T N -0.754 113.876 114.554 0.128 0.000 2.868 99 T HA 0.349 4.698 4.350 -0.000 0.000 0.292 99 T C 1.323 176.141 174.700 0.196 0.000 1.028 99 T CA 0.306 62.487 62.100 0.134 0.000 1.059 99 T CB 1.639 70.574 68.868 0.111 0.000 0.991 99 T HN 0.601 nan 8.240 nan 0.000 0.531 100 K N 1.054 121.527 120.400 0.122 0.000 2.034 100 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 100 K C 2.660 179.330 176.600 0.116 0.000 1.051 100 K CA 1.565 57.915 56.287 0.105 0.000 0.931 100 K CB -0.823 31.715 32.500 0.063 0.000 0.715 100 K HN 0.767 nan 8.250 nan 0.000 0.446 101 A N 1.105 123.994 122.820 0.115 0.000 1.917 101 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 101 A C 1.147 178.809 177.584 0.131 0.000 1.182 101 A CA 1.105 53.204 52.037 0.102 0.000 0.633 101 A CB -0.686 18.374 19.000 0.100 0.000 0.819 101 A HN 0.485 nan 8.150 nan 0.000 0.448 104 A N 0.000 122.706 122.820 -0.190 0.000 2.254 104 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 104 A CA 0.000 51.955 52.037 -0.136 0.000 0.836 104 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486