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 1wv9_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKVRPEELPA LLEEGVLVVD VRPAXXRSTP LPFAAEWVPL EKIQKGEHGL DATA SEQUENCE PRRPLLLVCE KGLLSQVAAL YLEAEGYEAX SLEGGLQAL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.292 176.300 -0.013 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 2 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 3 K N 2.224 122.618 120.400 -0.011 0.000 2.118 3 K HA 0.411 4.731 4.320 0.000 0.000 0.264 3 K C -0.447 176.146 176.600 -0.010 0.000 1.000 3 K CA -0.616 55.664 56.287 -0.010 0.000 0.929 3 K CB 1.645 34.142 32.500 -0.006 0.000 1.021 3 K HN 0.303 nan 8.250 nan 0.000 0.463 4 V N 3.268 123.175 119.914 -0.012 0.000 2.407 4 V HA 0.296 4.416 4.120 0.000 0.000 0.291 4 V C 0.195 176.291 176.094 0.003 0.000 1.018 4 V CA -1.016 61.277 62.300 -0.011 0.000 0.842 4 V CB 1.181 32.986 31.823 -0.029 0.000 0.996 4 V HN 0.693 nan 8.190 nan 0.000 0.426 5 R N 4.227 124.732 120.500 0.008 0.000 2.441 5 R HA 0.389 4.730 4.340 0.000 0.000 0.284 5 R C -2.154 174.163 176.300 0.028 0.000 1.070 5 R CA -1.510 54.601 56.100 0.018 0.000 1.047 5 R CB 0.307 30.615 30.300 0.014 0.000 1.016 5 R HN 0.289 nan 8.270 nan 0.000 0.477 6 P HA -0.315 nan 4.420 nan 0.000 0.219 6 P C 0.791 178.122 177.300 0.053 0.000 1.153 6 P CA 1.964 65.100 63.100 0.060 0.000 0.865 6 P CB 0.021 31.752 31.700 0.052 0.000 0.788 7 E N -0.203 120.018 120.200 0.035 0.000 2.347 7 E HA -0.162 4.189 4.350 0.000 0.000 0.196 7 E C 1.285 177.901 176.600 0.027 0.000 1.008 7 E CA 0.939 57.357 56.400 0.029 0.000 0.852 7 E CB -0.602 29.110 29.700 0.021 0.000 0.783 7 E HN 0.409 nan 8.360 nan 0.000 0.505 8 E N 0.715 120.930 120.200 0.024 0.000 2.447 8 E HA 0.097 4.447 4.350 0.000 0.000 0.195 8 E C 2.077 178.687 176.600 0.016 0.000 1.028 8 E CA -0.162 56.247 56.400 0.015 0.000 0.876 8 E CB 0.148 29.851 29.700 0.006 0.000 0.885 8 E HN 0.246 nan 8.360 nan 0.000 0.500 9 L N 1.215 122.457 121.223 0.032 0.000 1.989 9 L HA -0.154 4.186 4.340 0.000 0.000 0.211 9 L C -0.566 176.335 176.870 0.051 0.000 1.071 9 L CA 1.627 56.491 54.840 0.040 0.000 0.749 9 L CB -1.450 40.681 42.059 0.120 0.000 0.890 9 L HN 0.075 nan 8.230 nan 0.000 0.431 10 P HA -0.251 nan 4.420 nan 0.000 0.218 10 P C 1.331 178.652 177.300 0.036 0.000 1.152 10 P CA 2.039 65.173 63.100 0.057 0.000 0.857 10 P CB -0.024 31.703 31.700 0.046 0.000 0.787 11 A N -1.100 121.734 122.820 0.023 0.000 1.872 11 A HA -0.123 4.198 4.320 0.000 0.000 0.214 11 A C 2.199 179.786 177.584 0.006 0.000 1.187 11 A CA 1.258 53.303 52.037 0.014 0.000 0.614 11 A CB -1.483 17.522 19.000 0.009 0.000 0.826 11 A HN 0.097 nan 8.150 nan 0.000 0.442 12 L N -0.401 120.820 121.223 -0.004 0.000 2.027 12 L HA -0.172 4.168 4.340 0.000 0.000 0.206 12 L C 2.592 179.451 176.870 -0.018 0.000 1.074 12 L CA 1.015 55.842 54.840 -0.021 0.000 0.745 12 L CB -0.726 41.304 42.059 -0.049 0.000 0.898 12 L HN 0.373 nan 8.230 nan 0.000 0.433 13 L N -0.216 121.004 121.223 -0.005 0.000 1.990 13 L HA -0.266 4.074 4.340 0.000 0.000 0.213 13 L C 2.581 179.466 176.870 0.026 0.000 1.072 13 L CA 1.637 56.489 54.840 0.020 0.000 0.755 13 L CB -0.753 41.357 42.059 0.084 0.000 0.889 13 L HN 0.316 nan 8.230 nan 0.000 0.432 14 E N 0.154 120.371 120.200 0.027 0.000 2.160 14 E HA -0.240 4.110 4.350 0.000 0.000 0.195 14 E C 1.842 178.451 176.600 0.015 0.000 0.991 14 E CA 1.275 57.689 56.400 0.023 0.000 0.810 14 E CB -0.163 29.550 29.700 0.021 0.000 0.742 14 E HN 0.597 nan 8.360 nan 0.000 0.466 15 E N -0.269 119.936 120.200 0.009 0.000 2.516 15 E HA 0.001 4.351 4.350 0.000 0.000 0.199 15 E C 0.914 177.516 176.600 0.004 0.000 1.069 15 E CA 0.300 56.703 56.400 0.005 0.000 0.876 15 E CB 0.157 29.858 29.700 0.000 0.000 0.843 15 E HN 0.364 nan 8.360 nan 0.000 0.530 16 G N 1.868 110.671 108.800 0.006 0.000 2.160 16 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 16 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 16 G C 0.477 175.375 174.900 -0.004 0.000 1.022 16 G CA 0.201 45.305 45.100 0.007 0.000 0.741 16 G HN 0.344 nan 8.290 nan 0.000 0.508 17 V N -1.594 118.308 119.914 -0.021 0.000 2.788 17 V HA 0.475 4.596 4.120 0.000 0.000 0.307 17 V C 1.230 177.296 176.094 -0.046 0.000 1.069 17 V CA -0.596 61.681 62.300 -0.039 0.000 1.173 17 V CB 1.442 33.223 31.823 -0.071 0.000 0.925 17 V HN 0.515 nan 8.190 nan 0.000 0.492 18 L N 5.262 126.461 121.223 -0.040 0.000 2.313 18 L HA 0.412 4.752 4.340 0.000 0.000 0.282 18 L C -0.274 176.553 176.870 -0.072 0.000 1.092 18 L CA -0.193 54.626 54.840 -0.035 0.000 0.831 18 L CB 1.400 43.447 42.059 -0.019 0.000 1.159 18 L HN 0.701 nan 8.230 nan 0.000 0.442 19 V N 6.049 125.920 119.914 -0.072 0.000 2.439 19 V HA 0.318 4.439 4.120 0.000 0.000 0.282 19 V C 0.050 176.121 176.094 -0.038 0.000 1.039 19 V CA -0.494 61.739 62.300 -0.111 0.000 0.913 19 V CB 1.798 33.533 31.823 -0.147 0.000 0.983 19 V HN 0.468 nan 8.190 nan 0.000 0.460 20 V N 3.719 123.603 119.914 -0.050 0.000 2.444 20 V HA 0.351 4.471 4.120 0.000 0.000 0.294 20 V C -0.545 175.556 176.094 0.011 0.000 1.022 20 V CA -0.645 61.638 62.300 -0.028 0.000 0.850 20 V CB 1.992 33.757 31.823 -0.096 0.000 0.992 20 V HN 0.936 nan 8.190 nan 0.000 0.426 21 D N 3.514 123.966 120.400 0.087 0.000 2.313 21 D HA 0.278 4.918 4.640 0.000 0.000 0.239 21 D C 0.766 177.133 176.300 0.112 0.000 1.142 21 D CA -0.253 53.845 54.000 0.164 0.000 0.847 21 D CB 1.861 42.843 40.800 0.303 0.000 1.082 21 D HN 0.375 nan 8.370 nan 0.000 0.480 22 V N 1.636 121.582 119.914 0.053 0.000 3.647 22 V HA 0.326 4.446 4.120 0.000 0.000 0.279 22 V C 1.091 177.210 176.094 0.043 0.000 1.314 22 V CA -0.245 62.036 62.300 -0.031 0.000 1.125 22 V CB -0.864 30.933 31.823 -0.044 0.000 0.907 22 V HN 0.258 nan 8.190 nan 0.000 0.434 23 R N 2.124 122.742 120.500 0.197 0.000 2.861 23 R HA 0.233 4.573 4.340 0.000 0.000 0.268 23 R C -1.871 174.672 176.300 0.404 0.000 1.027 23 R CA -0.661 55.593 56.100 0.256 0.000 1.163 23 R CB -0.058 30.392 30.300 0.251 0.000 1.060 23 R HN 0.335 nan 8.270 nan 0.000 0.483 24 P HA 0.069 nan 4.420 nan 0.000 0.307 24 P C -0.784 176.840 177.300 0.541 0.000 1.306 24 P CA -0.251 63.049 63.100 0.333 0.000 0.742 24 P CB 0.319 32.122 31.700 0.171 0.000 1.349 29 S N 0.388 116.080 115.700 -0.012 0.000 2.354 29 S HA -0.071 4.399 4.470 0.000 0.000 0.200 29 S C 1.088 175.675 174.600 -0.021 0.000 1.055 29 S CA 1.255 59.444 58.200 -0.017 0.000 1.077 29 S CB -0.215 62.981 63.200 -0.006 0.000 0.992 29 S HN 0.610 nan 8.310 nan 0.000 0.423 30 T N 2.688 117.235 114.554 -0.012 0.000 2.923 30 T HA 0.162 4.512 4.350 0.000 0.000 0.304 30 T C -2.542 172.142 174.700 -0.027 0.000 1.044 30 T CA -1.095 60.994 62.100 -0.017 0.000 1.141 30 T CB -0.508 68.356 68.868 -0.007 0.000 1.023 30 T HN -0.002 nan 8.240 nan 0.000 0.533 31 P HA 0.199 nan 4.420 nan 0.000 0.272 31 P C -0.497 176.764 177.300 -0.066 0.000 1.243 31 P CA -0.487 62.578 63.100 -0.058 0.000 0.803 31 P CB 0.357 32.016 31.700 -0.068 0.000 0.974 32 L N 2.724 123.903 121.223 -0.074 0.000 2.324 32 L HA 0.292 4.632 4.340 0.000 0.000 0.274 32 L C -1.466 175.290 176.870 -0.189 0.000 1.012 32 L CA -1.533 53.262 54.840 -0.075 0.000 0.859 32 L CB 1.649 43.714 42.059 0.010 0.000 1.224 32 L HN 0.361 nan 8.230 nan 0.000 0.429 33 P HA 0.068 nan 4.420 nan 0.000 0.258 33 P C -0.710 176.126 177.300 -0.774 0.000 1.319 33 P CA 0.373 63.087 63.100 -0.642 0.000 0.785 33 P CB -0.172 31.042 31.700 -0.810 0.000 1.252 34 F N -0.418 119.536 119.950 0.008 0.000 2.588 34 F HA 0.532 5.060 4.527 0.001 0.000 0.310 34 F C 0.395 176.203 175.800 0.013 0.000 1.082 34 F CA -1.782 56.224 58.000 0.011 0.000 0.929 34 F CB 0.914 39.922 39.000 0.013 0.000 1.254 34 F HN -0.283 nan 8.300 nan 0.000 0.455 35 A N 1.803 124.751 122.820 0.213 0.000 3.026 35 A HA 0.644 4.964 4.320 0.000 0.000 0.272 35 A C 0.270 177.929 177.584 0.125 0.000 1.782 35 A CA 0.044 52.156 52.037 0.124 0.000 1.451 35 A CB -1.335 17.718 19.000 0.089 0.000 1.081 35 A HN 0.810 nan 8.150 nan 0.000 0.611 36 A N 0.963 123.872 122.820 0.148 0.000 2.279 36 A HA 0.597 4.917 4.320 0.000 0.000 0.303 36 A C 0.211 177.866 177.584 0.118 0.000 1.108 36 A CA -0.518 51.596 52.037 0.129 0.000 0.830 36 A CB 0.439 19.539 19.000 0.168 0.000 1.106 36 A HN 0.689 nan 8.150 nan 0.000 0.493 37 E N 0.599 120.860 120.200 0.103 0.000 2.156 37 E HA 0.266 4.617 4.350 0.000 0.000 0.279 37 E C -1.545 175.155 176.600 0.168 0.000 0.965 37 E CA -0.514 55.956 56.400 0.116 0.000 0.789 37 E CB 0.798 30.536 29.700 0.063 0.000 1.098 37 E HN 0.613 nan 8.360 nan 0.000 0.397 38 W N 5.850 127.152 121.300 0.004 0.000 2.358 38 W HA 0.339 4.999 4.660 0.000 0.000 0.307 38 W C -1.424 175.090 176.519 -0.008 0.000 1.203 38 W CA -0.415 56.929 57.345 -0.001 0.000 1.279 38 W CB 0.557 30.020 29.460 0.005 0.000 1.264 38 W HN 0.191 nan 8.180 nan 0.000 0.474 39 V N 9.224 128.864 119.914 -0.457 0.000 2.439 39 V HA 0.242 4.363 4.120 0.000 0.000 0.277 39 V C -2.103 173.606 176.094 -0.642 0.000 1.008 39 V CA -2.080 59.898 62.300 -0.537 0.000 0.846 39 V CB 1.109 32.758 31.823 -0.292 0.000 1.031 39 V HN 0.422 nan 8.190 nan 0.000 0.441 40 P HA 0.113 nan 4.420 nan 0.000 0.267 40 P C 1.216 178.328 177.300 -0.314 0.000 1.200 40 P CA 0.134 62.893 63.100 -0.569 0.000 0.772 40 P CB 1.018 32.364 31.700 -0.590 0.000 0.855 41 L N 2.971 124.087 121.223 -0.178 0.000 2.013 41 L HA -0.251 4.089 4.340 0.000 0.000 0.212 41 L C 2.353 179.126 176.870 -0.162 0.000 1.073 41 L CA 1.838 56.600 54.840 -0.130 0.000 0.753 41 L CB -0.582 41.455 42.059 -0.038 0.000 0.890 41 L HN 0.558 nan 8.230 nan 0.000 0.432 42 E N 0.216 120.339 120.200 -0.128 0.000 2.136 42 E HA -0.344 4.006 4.350 0.000 0.000 0.202 42 E C 1.892 178.400 176.600 -0.154 0.000 1.019 42 E CA 1.939 58.268 56.400 -0.118 0.000 0.819 42 E CB -0.442 29.209 29.700 -0.081 0.000 0.739 42 E HN 0.555 nan 8.360 nan 0.000 0.458 43 K N 0.273 120.564 120.400 -0.183 0.000 2.116 43 K HA 0.101 4.421 4.320 0.000 0.000 0.203 43 K C 2.316 178.824 176.600 -0.152 0.000 1.052 43 K CA 0.928 57.118 56.287 -0.163 0.000 0.952 43 K CB -0.004 32.380 32.500 -0.194 0.000 0.729 43 K HN 0.157 nan 8.250 nan 0.000 0.446 44 I N 1.620 122.060 120.570 -0.217 0.000 2.493 44 I HA -0.243 3.928 4.170 0.000 0.000 0.254 44 I C 2.008 177.910 176.117 -0.358 0.000 1.160 44 I CA 1.170 62.318 61.300 -0.252 0.000 1.445 44 I CB -0.142 37.670 38.000 -0.313 0.000 1.086 44 I HN 0.235 nan 8.210 nan 0.000 0.433 45 Q N 0.805 120.322 119.800 -0.472 0.000 2.297 45 Q HA -0.133 4.208 4.340 0.000 0.000 0.204 45 Q C 1.462 177.228 176.000 -0.391 0.000 0.962 45 Q CA 0.900 56.249 55.803 -0.756 0.000 0.879 45 Q CB -0.033 28.383 28.738 -0.537 0.000 0.947 45 Q HN 0.500 nan 8.270 nan 0.000 0.462 46 K N -0.330 119.941 120.400 -0.216 0.000 2.404 46 K HA 0.144 4.464 4.320 0.000 0.000 0.194 46 K C 0.928 177.492 176.600 -0.061 0.000 1.023 46 K CA 0.421 56.640 56.287 -0.114 0.000 1.094 46 K CB 0.615 33.064 32.500 -0.085 0.000 0.841 46 K HN 0.276 nan 8.250 nan 0.000 0.523 47 G N 3.036 111.819 108.800 -0.029 0.000 2.186 47 G HA2 -0.352 3.608 3.960 0.000 0.000 0.266 47 G HA3 -0.352 3.608 3.960 0.000 0.000 0.266 47 G C 0.095 175.009 174.900 0.023 0.000 0.982 47 G CA 0.920 46.059 45.100 0.065 0.000 0.670 47 G HN 0.656 nan 8.290 nan 0.000 0.533 48 E N 0.782 120.988 120.200 0.010 0.000 2.261 48 E HA 0.362 4.713 4.350 0.000 0.000 0.308 48 E C 0.671 177.272 176.600 0.002 0.000 1.400 48 E CA -0.364 56.018 56.400 -0.029 0.000 1.542 48 E CB -0.329 29.349 29.700 -0.038 0.000 1.369 48 E HN 0.784 nan 8.360 nan 0.000 0.493 49 H N -1.369 117.666 119.070 -0.058 0.000 2.960 49 H HA 0.631 5.187 4.556 0.001 0.000 0.303 49 H C -0.366 174.951 175.328 -0.019 0.000 1.412 49 H CA -1.095 54.913 56.048 -0.065 0.000 1.227 49 H CB 1.663 31.364 29.762 -0.101 0.000 1.912 49 H HN 0.142 nan 8.280 nan 0.000 0.583 50 G N 1.300 110.095 108.800 -0.009 0.000 5.077 50 G HA2 0.300 4.261 3.960 0.000 0.000 0.230 50 G HA3 0.300 4.261 3.960 0.000 0.000 0.230 50 G C -0.335 174.633 174.900 0.114 0.000 0.924 50 G CA -0.431 44.649 45.100 -0.033 0.000 0.770 50 G HN 0.386 nan 8.290 nan 0.000 0.512 51 L N 2.217 123.620 121.223 0.300 0.000 2.485 51 L HA 0.258 4.598 4.340 0.000 0.000 0.275 51 L C -1.268 175.734 176.870 0.220 0.000 1.207 51 L CA -1.374 53.558 54.840 0.154 0.000 0.855 51 L CB 0.566 42.569 42.059 -0.094 0.000 1.114 51 L HN 0.143 nan 8.230 nan 0.000 0.485 52 P HA 0.033 nan 4.420 nan 0.000 0.272 52 P C -0.741 176.736 177.300 0.295 0.000 1.223 52 P CA -0.500 62.701 63.100 0.170 0.000 0.784 52 P CB 0.562 32.318 31.700 0.093 0.000 0.923 53 R N 2.687 123.314 120.500 0.212 0.000 4.154 53 R HA 0.116 4.456 4.340 0.000 0.000 0.186 53 R C 0.833 177.216 176.300 0.139 0.000 1.750 53 R CA 0.233 56.438 56.100 0.174 0.000 1.431 53 R CB -1.007 29.306 30.300 0.022 0.000 1.383 53 R HN 0.655 nan 8.270 nan 0.000 0.788 54 R N -0.956 119.653 120.500 0.181 0.000 2.764 54 R HA 0.561 4.901 4.340 0.000 0.000 0.270 54 R C -3.027 173.334 176.300 0.101 0.000 1.014 54 R CA -2.246 53.917 56.100 0.105 0.000 0.904 54 R CB 0.584 30.923 30.300 0.066 0.000 1.236 54 R HN -0.134 nan 8.270 nan 0.000 0.466 55 P HA 0.008 nan 4.420 nan 0.000 0.263 55 P C -1.047 176.254 177.300 0.002 0.000 1.175 55 P CA 0.343 63.462 63.100 0.032 0.000 0.761 55 P CB 0.382 32.089 31.700 0.012 0.000 0.794 56 L N 3.112 124.321 121.223 -0.023 0.000 2.409 56 L HA 0.461 4.801 4.340 0.000 0.000 0.272 56 L C -0.597 176.222 176.870 -0.085 0.000 0.980 56 L CA -0.964 53.833 54.840 -0.072 0.000 0.826 56 L CB 1.861 43.840 42.059 -0.134 0.000 1.268 56 L HN 0.182 nan 8.230 nan 0.000 0.407 57 L N 4.555 125.714 121.223 -0.107 0.000 2.262 57 L HA 0.542 4.882 4.340 0.000 0.000 0.288 57 L C -0.941 175.857 176.870 -0.120 0.000 1.035 57 L CA -0.121 54.643 54.840 -0.127 0.000 0.820 57 L CB 0.974 42.916 42.059 -0.196 0.000 1.204 57 L HN 0.381 nan 8.230 nan 0.000 0.424 58 L N 6.272 127.441 121.223 -0.091 0.000 2.312 58 L HA 0.715 5.055 4.340 0.000 0.000 0.281 58 L C -0.013 176.836 176.870 -0.036 0.000 1.070 58 L CA -0.311 54.489 54.840 -0.066 0.000 0.805 58 L CB 1.585 43.603 42.059 -0.068 0.000 1.174 58 L HN 0.510 nan 8.230 nan 0.000 0.434 59 V N -0.679 119.238 119.914 0.005 0.000 3.074 59 V HA 0.983 5.103 4.120 0.000 0.000 0.314 59 V C -0.376 175.762 176.094 0.073 0.000 1.117 59 V CA -0.910 61.421 62.300 0.051 0.000 1.014 59 V CB 1.697 33.589 31.823 0.116 0.000 1.057 59 V HN 1.063 nan 8.190 nan 0.000 0.438 60 C N 0.297 119.645 119.300 0.080 0.000 3.284 60 C HA 0.700 5.160 4.460 0.000 0.000 0.348 60 C C 1.112 176.144 174.990 0.070 0.000 1.448 60 C CA 0.122 59.187 59.018 0.078 0.000 1.223 60 C CB 1.045 28.821 27.740 0.060 0.000 1.588 60 C HN 1.024 nan 8.230 nan 0.000 0.451 61 E N 1.067 121.304 120.200 0.062 0.000 2.049 61 E HA -0.132 4.218 4.350 0.000 0.000 0.198 61 E C 1.413 178.037 176.600 0.039 0.000 1.007 61 E CA 2.160 58.588 56.400 0.047 0.000 0.809 61 E CB -0.035 29.689 29.700 0.040 0.000 0.749 61 E HN 0.749 nan 8.360 nan 0.000 0.450 62 K N -2.931 117.491 120.400 0.036 0.000 2.477 62 K HA 0.347 4.668 4.320 0.000 0.000 0.208 62 K C 0.620 177.237 176.600 0.028 0.000 1.117 62 K CA 0.421 56.726 56.287 0.030 0.000 1.039 62 K CB 1.520 34.035 32.500 0.024 0.000 0.937 62 K HN 0.195 nan 8.250 nan 0.000 0.570 63 G N 1.507 110.326 108.800 0.031 0.000 2.159 63 G HA2 -0.243 3.717 3.960 0.000 0.000 0.227 63 G HA3 -0.243 3.717 3.960 0.000 0.000 0.227 63 G C 0.674 175.585 174.900 0.018 0.000 0.986 63 G CA 0.012 45.126 45.100 0.024 0.000 0.651 63 G HN 0.137 nan 8.290 nan 0.000 0.523 64 L N -0.265 120.971 121.223 0.022 0.000 2.102 64 L HA 0.246 4.586 4.340 0.000 0.000 0.202 64 L C 2.898 179.781 176.870 0.021 0.000 1.076 64 L CA 1.199 56.050 54.840 0.019 0.000 0.761 64 L CB -0.454 41.617 42.059 0.021 0.000 0.921 64 L HN 0.264 nan 8.230 nan 0.000 0.444 65 L N -0.453 120.788 121.223 0.029 0.000 2.095 65 L HA -0.087 4.254 4.340 0.000 0.000 0.204 65 L C 2.903 179.788 176.870 0.026 0.000 1.080 65 L CA 1.208 56.068 54.840 0.033 0.000 0.759 65 L CB -0.689 41.393 42.059 0.039 0.000 0.914 65 L HN 0.336 nan 8.230 nan 0.000 0.439 66 S N -0.420 115.291 115.700 0.019 0.000 2.399 66 S HA -0.296 4.174 4.470 0.000 0.000 0.231 66 S C 1.967 176.565 174.600 -0.003 0.000 1.022 66 S CA 1.406 59.609 58.200 0.004 0.000 0.983 66 S CB -0.370 62.833 63.200 0.006 0.000 0.803 66 S HN 0.471 nan 8.310 nan 0.000 0.480 67 Q N 0.390 120.189 119.800 -0.001 0.000 2.123 67 Q HA -0.021 4.320 4.340 0.000 0.000 0.199 67 Q C 2.056 178.042 176.000 -0.023 0.000 0.966 67 Q CA 1.421 57.216 55.803 -0.013 0.000 0.845 67 Q CB -0.150 28.581 28.738 -0.011 0.000 0.907 67 Q HN 0.549 nan 8.270 nan 0.000 0.439 68 V N 0.564 120.471 119.914 -0.011 0.000 2.283 68 V HA -0.209 3.911 4.120 0.000 0.000 0.243 68 V C 2.299 178.402 176.094 0.014 0.000 1.039 68 V CA 1.753 64.035 62.300 -0.029 0.000 1.016 68 V CB -0.978 30.860 31.823 0.026 0.000 0.650 68 V HN 0.491 nan 8.190 nan 0.000 0.449 69 A N 0.077 122.954 122.820 0.095 0.000 1.978 69 A HA -0.123 4.197 4.320 0.000 0.000 0.220 69 A C 2.362 179.977 177.584 0.052 0.000 1.170 69 A CA 1.972 54.091 52.037 0.138 0.000 0.636 69 A CB -0.746 18.267 19.000 0.022 0.000 0.810 69 A HN 0.595 nan 8.150 nan 0.000 0.448 70 A N -0.834 121.986 122.820 0.000 0.000 2.070 70 A HA 0.018 4.338 4.320 0.000 0.000 0.220 70 A C 2.053 179.631 177.584 -0.010 0.000 1.159 70 A CA 1.675 53.702 52.037 -0.017 0.000 0.656 70 A CB -0.410 18.575 19.000 -0.024 0.000 0.800 70 A HN 0.638 nan 8.150 nan 0.000 0.453 71 L N -2.084 119.115 121.223 -0.040 0.000 2.084 71 L HA 0.061 4.401 4.340 0.000 0.000 0.202 71 L C 2.181 179.021 176.870 -0.051 0.000 1.074 71 L CA 1.656 56.444 54.840 -0.088 0.000 0.757 71 L CB -0.965 40.976 42.059 -0.195 0.000 0.918 71 L HN 0.384 nan 8.230 nan 0.000 0.444 72 Y N 0.129 120.425 120.300 -0.006 0.000 2.114 72 Y HA -0.272 4.278 4.550 0.001 0.000 0.282 72 Y C 2.466 178.394 175.900 0.047 0.000 1.165 72 Y CA 2.112 60.217 58.100 0.008 0.000 1.148 72 Y CB -0.762 37.687 38.460 -0.019 0.000 0.972 72 Y HN 0.152 nan 8.280 nan 0.000 0.504 73 L N -0.654 120.685 121.223 0.194 0.000 2.201 73 L HA -0.164 4.177 4.340 0.000 0.000 0.212 73 L C 2.373 179.402 176.870 0.265 0.000 1.105 73 L CA 1.056 56.033 54.840 0.228 0.000 0.775 73 L CB -0.458 41.605 42.059 0.006 0.000 0.913 73 L HN 0.231 nan 8.230 nan 0.000 0.440 74 E N 0.416 120.701 120.200 0.141 0.000 2.110 74 E HA -0.224 4.126 4.350 0.000 0.000 0.193 74 E C 2.266 178.915 176.600 0.081 0.000 0.988 74 E CA 1.353 57.811 56.400 0.096 0.000 0.804 74 E CB 0.032 29.755 29.700 0.039 0.000 0.745 74 E HN 0.502 nan 8.360 nan 0.000 0.458 75 A N 1.457 124.329 122.820 0.086 0.000 1.873 75 A HA -0.193 4.127 4.320 0.000 0.000 0.215 75 A C 1.872 179.494 177.584 0.063 0.000 1.186 75 A CA 1.318 53.395 52.037 0.067 0.000 0.616 75 A CB -0.477 18.570 19.000 0.079 0.000 0.823 75 A HN 0.187 nan 8.150 nan 0.000 0.442 76 E N -1.563 118.700 120.200 0.106 0.000 2.401 76 E HA 0.066 4.417 4.350 0.000 0.000 0.199 76 E C 1.186 177.739 176.600 -0.078 0.000 1.023 76 E CA 0.466 56.895 56.400 0.048 0.000 0.859 76 E CB -0.205 29.586 29.700 0.151 0.000 0.780 76 E HN 0.822 nan 8.360 nan 0.000 0.523 77 G N -0.056 108.721 108.800 -0.038 0.000 2.192 77 G HA2 -0.236 3.725 3.960 0.000 0.000 0.193 77 G HA3 -0.236 3.725 3.960 0.000 0.000 0.193 77 G C -0.194 174.655 174.900 -0.085 0.000 0.999 77 G CA -0.404 44.645 45.100 -0.086 0.000 0.659 77 G HN 0.138 nan 8.290 nan 0.000 0.503 78 Y N 0.886 121.204 120.300 0.030 0.000 2.379 78 Y HA 0.447 4.997 4.550 -0.000 0.000 0.337 78 Y C 1.102 177.007 175.900 0.009 0.000 1.238 78 Y CA 0.200 58.314 58.100 0.024 0.000 1.405 78 Y CB 0.732 39.210 38.460 0.030 0.000 1.310 78 Y HN 0.184 nan 8.280 nan 0.000 0.569 79 E N 2.078 122.404 120.200 0.209 0.000 2.373 79 E HA 0.530 4.880 4.350 0.000 0.000 0.233 79 E C -0.952 175.692 176.600 0.074 0.000 1.035 79 E CA -0.418 56.043 56.400 0.101 0.000 0.930 79 E CB -0.119 29.622 29.700 0.069 0.000 1.278 79 E HN 0.709 nan 8.360 nan 0.000 0.452 83 L N 1.963 123.177 121.223 -0.016 0.000 2.283 83 L HA 0.558 4.898 4.340 0.000 0.000 0.287 83 L C 0.405 177.286 176.870 0.018 0.000 1.073 83 L CA 0.073 54.916 54.840 0.005 0.000 0.822 83 L CB 0.418 42.499 42.059 0.038 0.000 1.186 83 L HN 0.901 nan 8.230 nan 0.000 0.436 84 E N 4.415 124.623 120.200 0.014 0.000 2.415 84 E HA 0.366 4.716 4.350 0.000 0.000 0.260 84 E C 1.139 177.753 176.600 0.023 0.000 1.016 84 E CA 1.047 57.456 56.400 0.015 0.000 0.924 84 E CB 0.158 29.865 29.700 0.011 0.000 0.961 84 E HN 0.933 nan 8.360 nan 0.000 0.459 85 G N 2.772 111.585 108.800 0.022 0.000 2.195 85 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 85 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 85 G C 0.775 175.694 174.900 0.032 0.000 0.984 85 G CA 0.027 45.142 45.100 0.024 0.000 0.633 85 G HN 1.580 nan 8.290 nan 0.000 0.525 86 G N -0.761 108.063 108.800 0.040 0.000 2.642 86 G HA2 -0.091 3.870 3.960 0.000 0.000 0.231 86 G HA3 -0.091 3.870 3.960 0.000 0.000 0.231 86 G C 0.721 175.663 174.900 0.070 0.000 1.338 86 G CA 0.124 45.255 45.100 0.053 0.000 0.883 86 G HN 1.182 nan 8.290 nan 0.000 0.570 87 L N 0.545 121.812 121.223 0.073 0.000 2.610 87 L HA 0.092 4.433 4.340 0.000 0.000 0.232 87 L C 2.774 179.667 176.870 0.038 0.000 1.149 87 L CA 1.022 55.905 54.840 0.072 0.000 0.872 87 L CB -0.253 41.843 42.059 0.063 0.000 0.992 87 L HN 0.607 nan 8.230 nan 0.000 0.447 88 Q N -0.062 119.758 119.800 0.033 0.000 2.302 88 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 88 Q C 2.384 178.396 176.000 0.021 0.000 0.936 88 Q CA 0.870 56.685 55.803 0.021 0.000 0.886 88 Q CB 0.049 28.798 28.738 0.018 0.000 0.986 88 Q HN 0.524 nan 8.270 nan 0.000 0.487 89 A N 0.312 123.149 122.820 0.029 0.000 2.178 89 A HA -0.064 4.256 4.320 0.000 0.000 0.218 89 A C 0.683 178.284 177.584 0.028 0.000 1.157 89 A CA 0.774 52.828 52.037 0.027 0.000 0.689 89 A CB -0.107 18.913 19.000 0.033 0.000 0.787 89 A HN 0.106 nan 8.150 nan 0.000 0.465 90 L N 0.000 121.240 121.223 0.028 0.000 2.949 90 L HA 0.000 4.340 4.340 0.000 0.000 0.249 90 L CA 0.000 54.852 54.840 0.019 0.000 0.813 90 L CB 0.000 42.071 42.059 0.019 0.000 0.961 90 L HN 0.000 nan 8.230 nan 0.000 0.502