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 1f9p_1_A DATA FIRST_RESID 6 DATA SEQUENCE NLAKGKEESL DSDLYAELRc McIKTTSGIH PKNIQSLEVI GKGTHcNQVE DATA SEQUENCE VIATLKDGRK IcLDPDAPRI KKIVQKKLAG D 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.507 175.510 -0.005 0.000 1.280 6 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 6 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 7 L N 2.099 123.320 121.223 -0.004 0.000 1.993 7 L HA 0.240 4.580 4.340 0.000 0.000 0.206 7 L C 1.345 178.213 176.870 -0.004 0.000 1.074 7 L CA 1.872 56.710 54.840 -0.004 0.000 0.746 7 L CB -0.356 41.701 42.059 -0.004 0.000 0.896 7 L HN 0.687 nan 8.230 nan 0.000 0.435 8 A N -0.590 122.228 122.820 -0.004 0.000 2.256 8 A HA 0.140 4.460 4.320 0.000 0.000 0.276 8 A C 0.301 177.883 177.584 -0.004 0.000 1.259 8 A CA -0.136 51.898 52.037 -0.004 0.000 0.813 8 A CB -0.231 18.768 19.000 -0.003 0.000 1.200 8 A HN 0.211 nan 8.150 nan 0.000 0.506 9 K N -0.071 120.326 120.400 -0.003 0.000 2.199 9 K HA 0.357 4.677 4.320 0.000 0.000 0.226 9 K C 0.063 176.662 176.600 -0.002 0.000 1.237 9 K CA 0.938 57.223 56.287 -0.003 0.000 1.170 9 K CB -0.935 31.564 32.500 -0.002 0.000 1.418 9 K HN 0.838 nan 8.250 nan 0.000 0.255 10 G N 3.976 112.774 108.800 -0.004 0.000 3.982 10 G HA2 0.072 4.032 3.960 0.000 0.000 0.274 10 G HA3 0.072 4.032 3.960 0.000 0.000 0.274 10 G C -0.940 173.956 174.900 -0.006 0.000 1.847 10 G CA -0.866 44.232 45.100 -0.004 0.000 0.608 10 G HN 0.485 nan 8.290 nan 0.000 0.407 11 K N -0.218 120.178 120.400 -0.007 0.000 2.502 11 K HA 0.802 5.122 4.320 0.000 0.000 0.252 11 K C 0.620 177.213 176.600 -0.012 0.000 1.043 11 K CA -0.199 56.082 56.287 -0.010 0.000 0.999 11 K CB 1.579 34.072 32.500 -0.011 0.000 1.343 11 K HN 0.203 nan 8.250 nan 0.000 0.513 12 E N -0.776 119.414 120.200 -0.017 0.000 4.217 12 E HA -0.251 4.099 4.350 0.000 0.000 0.365 12 E C 0.481 177.068 176.600 -0.021 0.000 0.647 12 E CA 1.153 57.539 56.400 -0.023 0.000 1.399 12 E CB -0.865 28.821 29.700 -0.024 0.000 1.766 12 E HN 0.767 nan 8.360 nan 0.000 0.394 13 E N 0.837 121.027 120.200 -0.015 0.000 2.479 13 E HA 0.057 4.407 4.350 0.000 0.000 0.193 13 E C 0.566 177.157 176.600 -0.013 0.000 1.049 13 E CA 0.622 57.014 56.400 -0.013 0.000 0.870 13 E CB 0.343 30.037 29.700 -0.010 0.000 0.944 13 E HN 0.405 nan 8.360 nan 0.000 0.492 14 S N -0.901 114.790 115.700 -0.015 0.000 2.589 14 S HA 0.207 4.677 4.470 0.000 0.000 0.272 14 S C 0.792 175.382 174.600 -0.017 0.000 1.096 14 S CA -0.624 57.567 58.200 -0.014 0.000 0.985 14 S CB 0.175 63.367 63.200 -0.012 0.000 1.278 14 S HN 0.087 nan 8.310 nan 0.000 0.528 15 L N 2.295 123.509 121.223 -0.015 0.000 2.599 15 L HA 0.205 4.546 4.340 0.000 0.000 0.230 15 L C 0.675 177.534 176.870 -0.019 0.000 1.141 15 L CA 0.198 55.029 54.840 -0.016 0.000 0.877 15 L CB -1.200 40.851 42.059 -0.013 0.000 1.009 15 L HN 0.675 nan 8.230 nan 0.000 0.447 16 D N -0.721 119.667 120.400 -0.020 0.000 2.474 16 D HA -0.144 4.496 4.640 0.000 0.000 0.232 16 D C 0.489 176.771 176.300 -0.031 0.000 1.177 16 D CA 0.138 54.124 54.000 -0.022 0.000 0.876 16 D CB 0.691 41.477 40.800 -0.024 0.000 1.208 16 D HN -0.007 nan 8.370 nan 0.000 0.464 17 S N 0.159 115.841 115.700 -0.029 0.000 2.558 17 S HA -0.065 4.405 4.470 0.000 0.000 0.288 17 S C 0.546 175.103 174.600 -0.072 0.000 1.318 17 S CA -0.388 57.789 58.200 -0.039 0.000 1.056 17 S CB 0.361 63.546 63.200 -0.024 0.000 0.853 17 S HN 0.370 nan 8.310 nan 0.000 0.505 18 D N 2.823 123.179 120.400 -0.073 0.000 2.349 18 D HA 0.160 4.800 4.640 0.000 0.000 0.215 18 D C -0.029 176.182 176.300 -0.149 0.000 1.016 18 D CA 0.507 54.444 54.000 -0.105 0.000 0.870 18 D CB 0.020 40.779 40.800 -0.068 0.000 0.917 18 D HN 0.403 nan 8.370 nan 0.000 0.524 19 L N 0.664 121.823 121.223 -0.108 0.000 2.282 19 L HA 0.227 4.567 4.340 0.000 0.000 0.288 19 L C 0.947 177.775 176.870 -0.070 0.000 1.033 19 L CA -0.836 53.957 54.840 -0.078 0.000 0.807 19 L CB 1.378 43.430 42.059 -0.012 0.000 1.209 19 L HN -0.130 nan 8.230 nan 0.000 0.423 20 Y N 2.218 122.522 120.300 0.007 0.000 2.165 20 Y HA -0.307 4.243 4.550 0.000 0.000 0.286 20 Y C 2.362 178.245 175.900 -0.028 0.000 1.155 20 Y CA 1.675 59.783 58.100 0.012 0.000 1.164 20 Y CB -0.152 38.302 38.460 -0.010 0.000 0.978 20 Y HN 0.776 nan 8.280 nan 0.000 0.513 21 A N -0.248 122.634 122.820 0.102 0.000 2.172 21 A HA -0.114 4.207 4.320 0.000 0.000 0.216 21 A C 1.425 179.018 177.584 0.016 0.000 1.154 21 A CA 1.401 53.439 52.037 0.003 0.000 0.701 21 A CB -0.401 18.600 19.000 0.002 0.000 0.789 21 A HN 0.558 nan 8.150 nan 0.000 0.465 22 E N -0.911 119.313 120.200 0.040 0.000 2.693 22 E HA 0.276 4.626 4.350 0.000 0.000 0.214 22 E C 0.893 177.528 176.600 0.058 0.000 0.990 22 E CA -0.284 56.139 56.400 0.040 0.000 1.047 22 E CB 0.244 29.955 29.700 0.018 0.000 1.039 22 E HN 0.502 nan 8.360 nan 0.000 0.475 23 L N 0.448 121.733 121.223 0.104 0.000 2.127 23 L HA -0.145 4.195 4.340 0.000 0.000 0.211 23 L C 1.993 178.913 176.870 0.083 0.000 1.089 23 L CA 1.435 56.337 54.840 0.103 0.000 0.757 23 L CB -0.055 42.118 42.059 0.191 0.000 0.899 23 L HN 0.082 nan 8.230 nan 0.000 0.434 24 R N -1.722 118.848 120.500 0.117 0.000 2.427 24 R HA 0.173 4.513 4.340 0.000 0.000 0.262 24 R C 0.272 176.601 176.300 0.049 0.000 0.943 24 R CA -0.451 55.691 56.100 0.070 0.000 1.081 24 R CB 0.131 30.480 30.300 0.082 0.000 1.166 24 R HN 0.254 nan 8.270 nan 0.000 0.534 25 c N 1.062 119.689 118.600 0.045 0.000 2.676 25 c HA 0.100 4.670 4.570 0.000 0.000 0.416 25 c C 2.043 176.144 174.090 0.017 0.000 1.299 25 c CA -0.056 56.290 56.329 0.028 0.000 2.048 25 c CB 0.337 42.860 42.510 0.022 0.000 2.713 25 c HN 0.499 nan 8.230 nan 0.000 0.624 26 M N 0.925 120.532 119.600 0.013 0.000 2.435 26 M HA 0.041 4.522 4.480 0.000 0.000 0.265 26 M C 0.459 176.762 176.300 0.004 0.000 1.104 26 M CA 0.856 56.160 55.300 0.007 0.000 1.140 26 M CB -0.062 32.541 32.600 0.006 0.000 1.372 26 M HN 0.637 nan 8.290 nan 0.000 0.456 27 c N 0.837 119.439 118.600 0.004 0.000 2.330 27 c HA 0.330 4.901 4.570 0.000 0.000 0.344 27 c C 1.870 175.960 174.090 -0.001 0.000 1.273 27 c CA -0.911 55.419 56.329 0.000 0.000 1.879 27 c CB 0.143 42.653 42.510 -0.000 0.000 2.376 27 c HN 0.446 nan 8.230 nan 0.000 0.534 28 I N 1.672 122.240 120.570 -0.003 0.000 2.480 28 I HA -0.031 4.139 4.170 0.000 0.000 0.251 28 I C 0.739 176.852 176.117 -0.006 0.000 1.124 28 I CA 1.231 62.527 61.300 -0.005 0.000 1.444 28 I CB -0.193 37.803 38.000 -0.007 0.000 1.098 28 I HN 0.735 nan 8.210 nan 0.000 0.428 29 K N -0.529 119.867 120.400 -0.006 0.000 2.580 29 K HA 0.492 4.812 4.320 0.000 0.000 0.288 29 K C -0.610 175.986 176.600 -0.008 0.000 1.041 29 K CA -0.825 55.458 56.287 -0.007 0.000 0.855 29 K CB 0.566 33.061 32.500 -0.008 0.000 1.543 29 K HN -0.062 nan 8.250 nan 0.000 0.388 30 T N -2.276 112.272 114.554 -0.009 0.000 2.942 30 T HA 0.698 5.048 4.350 0.000 0.000 0.289 30 T C -0.568 174.122 174.700 -0.016 0.000 1.044 30 T CA -0.758 61.335 62.100 -0.011 0.000 1.023 30 T CB 1.685 70.547 68.868 -0.011 0.000 1.123 30 T HN 0.451 nan 8.240 nan 0.000 0.512 31 T N 2.116 116.658 114.554 -0.020 0.000 2.823 31 T HA 0.681 5.031 4.350 0.000 0.000 0.279 31 T C 0.177 174.855 174.700 -0.036 0.000 0.998 31 T CA -0.733 61.351 62.100 -0.027 0.000 0.994 31 T CB 1.303 70.153 68.868 -0.030 0.000 0.960 31 T HN 0.957 nan 8.240 nan 0.000 0.448 32 S N 1.006 116.682 115.700 -0.041 0.000 2.747 32 S HA 0.751 5.221 4.470 0.000 0.000 0.300 32 S C 1.155 175.705 174.600 -0.083 0.000 1.121 32 S CA -0.155 58.015 58.200 -0.051 0.000 0.995 32 S CB 1.132 64.311 63.200 -0.036 0.000 1.113 32 S HN 1.463 nan 8.310 nan 0.000 0.547 33 G N -0.221 108.515 108.800 -0.106 0.000 2.155 33 G HA2 -0.193 3.768 3.960 0.000 0.000 0.257 33 G HA3 -0.193 3.768 3.960 0.000 0.000 0.257 33 G C -0.030 174.646 174.900 -0.374 0.000 0.983 33 G CA 0.178 45.163 45.100 -0.191 0.000 0.676 33 G HN 0.636 nan 8.290 nan 0.000 0.528 34 I N 1.522 121.934 120.570 -0.264 0.000 2.519 34 I HA 0.309 4.479 4.170 0.000 0.000 0.287 34 I C 0.458 176.404 176.117 -0.285 0.000 1.047 34 I CA -0.662 60.479 61.300 -0.265 0.000 1.381 34 I CB 0.711 38.645 38.000 -0.110 0.000 1.417 34 I HN 0.081 nan 8.210 nan 0.000 0.540 35 H N 6.993 126.063 119.070 0.000 0.000 2.467 35 H HA 0.243 4.799 4.556 0.000 0.000 0.326 35 H C -1.659 173.669 175.328 0.001 0.000 1.094 35 H CA -2.165 53.883 56.048 0.000 0.000 1.253 35 H CB 1.257 31.019 29.762 0.000 0.000 1.439 35 H HN 0.265 nan 8.280 nan 0.000 0.479 36 P HA -0.214 nan 4.420 nan 0.000 0.218 36 P C 1.540 178.874 177.300 0.057 0.000 1.150 36 P CA 1.648 64.788 63.100 0.065 0.000 0.841 36 P CB 0.465 32.195 31.700 0.051 0.000 0.784 37 K N -0.697 119.746 120.400 0.071 0.000 2.211 37 K HA -0.096 4.225 4.320 0.000 0.000 0.203 37 K C 1.558 178.187 176.600 0.047 0.000 1.050 37 K CA 1.042 57.357 56.287 0.046 0.000 0.945 37 K CB -0.231 32.288 32.500 0.032 0.000 0.732 37 K HN 0.085 nan 8.250 nan 0.000 0.451 38 N N 0.592 119.332 118.700 0.067 0.000 2.457 38 N HA -0.023 4.718 4.740 0.000 0.000 0.180 38 N C 0.203 175.730 175.510 0.028 0.000 1.050 38 N CA 0.582 53.660 53.050 0.047 0.000 0.906 38 N CB 0.230 38.749 38.487 0.052 0.000 0.968 38 N HN 0.194 nan 8.380 nan 0.000 0.445 39 I N 1.595 122.181 120.570 0.027 0.000 2.396 39 I HA 0.000 4.170 4.170 0.000 0.000 0.289 39 I C 1.707 177.833 176.117 0.014 0.000 1.056 39 I CA -0.036 61.274 61.300 0.016 0.000 1.365 39 I CB 1.426 39.435 38.000 0.015 0.000 1.407 39 I HN 0.029 nan 8.210 nan 0.000 0.509 40 Q N 5.108 124.914 119.800 0.010 0.000 2.165 40 Q HA 0.009 4.349 4.340 0.000 0.000 0.197 40 Q C 0.254 176.259 176.000 0.007 0.000 0.952 40 Q CA 0.847 56.655 55.803 0.009 0.000 0.848 40 Q CB 0.615 29.358 28.738 0.007 0.000 0.931 40 Q HN 0.820 nan 8.270 nan 0.000 0.470 41 S N -0.535 115.169 115.700 0.006 0.000 2.587 41 S HA 0.588 5.058 4.470 0.000 0.000 0.269 41 S C -1.273 173.330 174.600 0.004 0.000 1.154 41 S CA -0.885 57.318 58.200 0.005 0.000 0.824 41 S CB 1.344 64.546 63.200 0.004 0.000 1.118 41 S HN 0.286 nan 8.310 nan 0.000 0.462 42 L N -1.435 119.790 121.223 0.004 0.000 2.465 42 L HA 0.903 5.244 4.340 0.000 0.000 0.257 42 L C -0.893 175.979 176.870 0.003 0.000 0.988 42 L CA -0.702 54.140 54.840 0.003 0.000 0.827 42 L CB 1.728 43.789 42.059 0.003 0.000 1.397 42 L HN 0.980 nan 8.230 nan 0.000 0.410 43 E N 1.323 121.524 120.200 0.003 0.000 2.210 43 E HA 0.696 5.046 4.350 0.000 0.000 0.266 43 E C -1.711 174.891 176.600 0.003 0.000 0.883 43 E CA -0.928 55.474 56.400 0.003 0.000 0.761 43 E CB 2.266 31.968 29.700 0.003 0.000 1.156 43 E HN 0.635 nan 8.360 nan 0.000 0.412 44 V N 6.471 126.387 119.914 0.004 0.000 2.347 44 V HA 0.360 4.480 4.120 0.000 0.000 0.280 44 V C -0.076 176.021 176.094 0.005 0.000 1.021 44 V CA -0.505 61.797 62.300 0.004 0.000 0.847 44 V CB 0.845 32.670 31.823 0.004 0.000 0.990 44 V HN 0.627 nan 8.190 nan 0.000 0.444 45 I N 4.177 124.751 120.570 0.006 0.000 2.354 45 I HA 0.557 4.728 4.170 0.000 0.000 0.292 45 I C 1.099 177.221 176.117 0.008 0.000 0.989 45 I CA -0.253 61.051 61.300 0.007 0.000 1.188 45 I CB 1.624 39.629 38.000 0.008 0.000 1.342 45 I HN 0.671 nan 8.210 nan 0.000 0.457 46 G N 4.916 113.721 108.800 0.008 0.000 2.651 46 G HA2 0.237 4.197 3.960 0.000 0.000 0.260 46 G HA3 0.237 4.197 3.960 0.000 0.000 0.260 46 G C -0.214 174.693 174.900 0.011 0.000 1.216 46 G CA -0.645 44.460 45.100 0.008 0.000 0.913 46 G HN 0.568 nan 8.290 nan 0.000 0.535 47 K N -0.279 120.127 120.400 0.010 0.000 2.436 47 K HA 0.358 4.678 4.320 0.000 0.000 0.275 47 K C 0.682 177.292 176.600 0.017 0.000 0.999 47 K CA 0.501 56.795 56.287 0.012 0.000 0.980 47 K CB 0.768 33.272 32.500 0.007 0.000 0.919 47 K HN 0.533 nan 8.250 nan 0.000 0.484 48 G N -0.109 108.706 108.800 0.025 0.000 3.013 48 G HA2 0.179 4.139 3.960 0.000 0.000 0.278 48 G HA3 0.179 4.139 3.960 0.000 0.000 0.278 48 G C 0.958 175.886 174.900 0.047 0.000 1.353 48 G CA -0.343 44.779 45.100 0.037 0.000 1.043 48 G HN 0.597 nan 8.290 nan 0.000 0.523 49 T N -2.054 112.546 114.554 0.078 0.000 2.635 49 T HA -0.215 4.136 4.350 0.000 0.000 0.267 49 T C 1.344 176.101 174.700 0.095 0.000 1.040 49 T CA 1.925 64.091 62.100 0.111 0.000 1.156 49 T CB -0.366 68.620 68.868 0.196 0.000 0.863 49 T HN 0.387 nan 8.240 nan 0.000 0.430 50 H N -0.445 118.639 119.070 0.023 0.000 2.472 50 H HA 0.585 5.141 4.556 0.000 0.000 0.287 50 H C -0.675 174.669 175.328 0.026 0.000 1.112 50 H CA -1.102 54.965 56.048 0.032 0.000 1.021 50 H CB 0.043 29.827 29.762 0.037 0.000 1.635 50 H HN 0.436 nan 8.280 nan 0.000 0.559 51 c N 2.476 121.121 118.600 0.075 0.000 3.027 51 c HA 0.159 4.729 4.570 0.000 0.000 0.350 51 c C 0.322 174.424 174.090 0.021 0.000 1.042 51 c CA -0.909 55.448 56.329 0.047 0.000 1.350 51 c CB -0.681 41.858 42.510 0.048 0.000 1.809 51 c HN 0.733 nan 8.230 nan 0.000 0.513 52 N N 3.266 121.971 118.700 0.008 0.000 2.362 52 N HA 0.066 4.806 4.740 0.000 0.000 0.211 52 N C -0.082 175.430 175.510 0.004 0.000 1.170 52 N CA 0.161 53.211 53.050 0.000 0.000 0.828 52 N CB 0.052 38.535 38.487 -0.008 0.000 1.034 52 N HN 0.840 nan 8.380 nan 0.000 0.475 53 Q N -0.221 119.584 119.800 0.008 0.000 2.375 53 Q HA 0.430 4.770 4.340 0.000 0.000 0.271 53 Q C -0.963 175.041 176.000 0.008 0.000 1.074 53 Q CA -1.007 54.800 55.803 0.007 0.000 0.808 53 Q CB 3.040 31.782 28.738 0.007 0.000 1.327 53 Q HN -0.046 nan 8.270 nan 0.000 0.441 54 V N 2.437 122.354 119.914 0.006 0.000 2.614 54 V HA 0.097 4.218 4.120 0.000 0.000 0.291 54 V C -0.024 176.074 176.094 0.005 0.000 1.049 54 V CA 0.226 62.529 62.300 0.006 0.000 1.038 54 V CB 0.948 32.774 31.823 0.004 0.000 0.980 54 V HN 0.697 nan 8.190 nan 0.000 0.481 55 E N 3.137 123.341 120.200 0.006 0.000 2.212 55 E HA 0.609 4.960 4.350 0.000 0.000 0.268 55 E C -1.507 175.095 176.600 0.003 0.000 0.902 55 E CA -0.720 55.682 56.400 0.005 0.000 0.779 55 E CB 2.631 32.335 29.700 0.006 0.000 1.172 55 E HN 0.395 nan 8.360 nan 0.000 0.409 56 V N 4.201 124.116 119.914 0.002 0.000 2.380 56 V HA 0.337 4.457 4.120 0.000 0.000 0.286 56 V C -0.427 175.666 176.094 -0.000 0.000 1.015 56 V CA -0.504 61.796 62.300 0.001 0.000 0.834 56 V CB 0.808 32.630 31.823 -0.000 0.000 1.009 56 V HN 0.579 nan 8.190 nan 0.000 0.428 57 I N 4.470 125.040 120.570 0.000 0.000 2.328 57 I HA 0.658 4.828 4.170 0.000 0.000 0.287 57 I C 0.572 176.689 176.117 -0.001 0.000 1.012 57 I CA -0.315 60.985 61.300 -0.001 0.000 1.195 57 I CB 1.542 39.542 38.000 0.001 0.000 1.350 57 I HN 0.635 nan 8.210 nan 0.000 0.464 58 A N 4.615 127.434 122.820 -0.002 0.000 2.290 58 A HA 0.679 4.999 4.320 0.000 0.000 0.310 58 A C -0.021 177.563 177.584 -0.001 0.000 1.202 58 A CA -0.346 51.690 52.037 -0.001 0.000 0.837 58 A CB 0.598 19.596 19.000 -0.003 0.000 1.139 58 A HN 0.614 nan 8.150 nan 0.000 0.509 59 T N 4.053 118.607 114.554 0.001 0.000 2.743 59 T HA 0.463 4.813 4.350 0.000 0.000 0.292 59 T C 0.213 174.915 174.700 0.003 0.000 0.972 59 T CA -0.102 61.998 62.100 0.001 0.000 0.967 59 T CB 0.131 69.000 68.868 0.002 0.000 0.926 59 T HN 0.464 nan 8.240 nan 0.000 0.459 60 L N 2.847 124.072 121.223 0.003 0.000 2.466 60 L HA 0.349 4.689 4.340 0.000 0.000 0.257 60 L C 1.874 178.748 176.870 0.007 0.000 1.189 60 L CA -0.694 54.150 54.840 0.005 0.000 0.813 60 L CB 0.522 42.584 42.059 0.004 0.000 1.118 60 L HN 0.622 nan 8.230 nan 0.000 0.471 61 K N 0.677 121.083 120.400 0.010 0.000 2.281 61 K HA -0.163 4.157 4.320 0.000 0.000 0.203 61 K C 0.791 177.396 176.600 0.008 0.000 1.046 61 K CA 1.552 57.845 56.287 0.009 0.000 0.938 61 K CB -0.150 32.357 32.500 0.012 0.000 0.737 61 K HN 0.691 nan 8.250 nan 0.000 0.458 62 D N -1.217 119.188 120.400 0.007 0.000 2.328 62 D HA 0.070 4.710 4.640 0.000 0.000 0.221 62 D C 0.997 177.300 176.300 0.004 0.000 1.072 62 D CA 0.504 54.508 54.000 0.006 0.000 0.850 62 D CB 0.417 41.221 40.800 0.006 0.000 0.922 62 D HN 0.207 nan 8.370 nan 0.000 0.516 63 G N 0.430 109.232 108.800 0.003 0.000 2.195 63 G HA2 -0.344 3.617 3.960 0.000 0.000 0.246 63 G HA3 -0.344 3.617 3.960 0.000 0.000 0.246 63 G C 0.364 175.264 174.900 0.001 0.000 0.984 63 G CA -0.052 45.050 45.100 0.002 0.000 0.633 63 G HN 0.584 nan 8.290 nan 0.000 0.525 64 R N 1.088 121.588 120.500 0.001 0.000 2.590 64 R HA 0.457 4.797 4.340 0.000 0.000 0.274 64 R C -0.161 176.138 176.300 -0.002 0.000 1.061 64 R CA 0.125 56.224 56.100 -0.001 0.000 1.081 64 R CB 0.229 30.527 30.300 -0.003 0.000 0.984 64 R HN 0.209 nan 8.270 nan 0.000 0.448 65 K N 6.283 126.681 120.400 -0.003 0.000 2.323 65 K HA 0.369 4.689 4.320 0.000 0.000 0.259 65 K C -0.423 176.174 176.600 -0.006 0.000 0.947 65 K CA -0.594 55.691 56.287 -0.004 0.000 0.819 65 K CB 1.491 33.990 32.500 -0.002 0.000 1.109 65 K HN 0.555 nan 8.250 nan 0.000 0.429 66 I N -1.866 118.700 120.570 -0.007 0.000 3.042 66 I HA 0.561 4.731 4.170 0.000 0.000 0.310 66 I C -0.729 175.382 176.117 -0.009 0.000 1.117 66 I CA -1.059 60.235 61.300 -0.010 0.000 1.003 66 I CB 1.918 39.909 38.000 -0.015 0.000 1.228 66 I HN 0.425 nan 8.210 nan 0.000 0.443 67 c N 3.437 122.032 118.600 -0.009 0.000 2.366 67 c HA 0.734 5.305 4.570 0.000 0.000 0.345 67 c C 0.104 174.188 174.090 -0.010 0.000 1.209 67 c CA -0.444 55.880 56.329 -0.007 0.000 2.050 67 c CB 0.953 43.460 42.510 -0.005 0.000 2.359 67 c HN 0.548 nan 8.230 nan 0.000 0.527 68 L N 1.684 122.902 121.223 -0.008 0.000 2.342 68 L HA 0.409 4.750 4.340 0.000 0.000 0.271 68 L C -0.316 176.550 176.870 -0.007 0.000 1.008 68 L CA -0.393 54.441 54.840 -0.010 0.000 0.818 68 L CB 1.253 43.306 42.059 -0.009 0.000 1.296 68 L HN 0.568 nan 8.230 nan 0.000 0.427 69 D N 2.951 123.347 120.400 -0.008 0.000 2.344 69 D HA 0.127 4.767 4.640 0.000 0.000 0.253 69 D C -1.722 174.576 176.300 -0.003 0.000 1.255 69 D CA -1.806 52.191 54.000 -0.005 0.000 0.894 69 D CB 1.523 42.319 40.800 -0.006 0.000 1.067 69 D HN 0.169 nan 8.370 nan 0.000 0.492 70 P HA -0.092 nan 4.420 nan 0.000 0.218 70 P C 0.440 177.740 177.300 0.000 0.000 1.148 70 P CA 0.917 64.017 63.100 -0.000 0.000 0.822 70 P CB 0.343 32.044 31.700 0.001 0.000 0.784 71 D N -0.852 119.548 120.400 -0.000 0.000 2.349 71 D HA 0.088 4.728 4.640 0.000 0.000 0.215 71 D C 0.764 177.064 176.300 -0.000 0.000 1.016 71 D CA 0.236 54.236 54.000 0.000 0.000 0.870 71 D CB -0.190 40.610 40.800 -0.000 0.000 0.917 71 D HN 0.097 nan 8.370 nan 0.000 0.524 72 A N 2.103 124.922 122.820 -0.001 0.000 2.438 72 A HA 0.260 4.580 4.320 0.000 0.000 0.280 72 A C -1.390 176.194 177.584 0.001 0.000 1.160 72 A CA -0.979 51.057 52.037 -0.001 0.000 0.821 72 A CB 0.576 19.574 19.000 -0.003 0.000 1.101 72 A HN -0.120 nan 8.150 nan 0.000 0.515 73 P HA -0.227 nan 4.420 nan 0.000 0.217 73 P C 1.648 178.951 177.300 0.005 0.000 1.148 73 P CA 1.375 64.477 63.100 0.004 0.000 0.834 73 P CB 0.123 31.825 31.700 0.004 0.000 0.783 74 R N -0.253 120.250 120.500 0.005 0.000 2.075 74 R HA -0.107 4.233 4.340 0.000 0.000 0.232 74 R C 1.944 178.249 176.300 0.007 0.000 1.126 74 R CA 1.437 57.541 56.100 0.007 0.000 0.963 74 R CB -0.549 29.754 30.300 0.005 0.000 0.858 74 R HN 0.063 nan 8.270 nan 0.000 0.435 75 I N 1.337 121.909 120.570 0.002 0.000 2.353 75 I HA -0.185 3.985 4.170 0.000 0.000 0.248 75 I C 1.879 177.999 176.117 0.004 0.000 1.119 75 I CA 1.403 62.704 61.300 0.002 0.000 1.417 75 I CB -0.915 37.084 38.000 -0.002 0.000 1.078 75 I HN 0.206 nan 8.210 nan 0.000 0.421 76 K N 1.059 121.461 120.400 0.004 0.000 2.147 76 K HA -0.173 4.147 4.320 0.000 0.000 0.205 76 K C 2.066 178.669 176.600 0.007 0.000 1.049 76 K CA 1.238 57.528 56.287 0.005 0.000 0.936 76 K CB -0.100 32.403 32.500 0.004 0.000 0.722 76 K HN 0.310 nan 8.250 nan 0.000 0.446 77 K N 0.786 121.191 120.400 0.008 0.000 2.062 77 K HA -0.005 4.316 4.320 0.000 0.000 0.205 77 K C 2.070 178.677 176.600 0.013 0.000 1.051 77 K CA 0.963 57.257 56.287 0.011 0.000 0.941 77 K CB -0.031 32.477 32.500 0.012 0.000 0.719 77 K HN 0.068 nan 8.250 nan 0.000 0.440 78 I N 0.752 121.331 120.570 0.015 0.000 2.286 78 I HA -0.263 3.907 4.170 0.000 0.000 0.248 78 I C 2.082 178.207 176.117 0.014 0.000 1.115 78 I CA 1.050 62.361 61.300 0.018 0.000 1.392 78 I CB -0.218 37.792 38.000 0.018 0.000 1.065 78 I HN -0.049 nan 8.210 nan 0.000 0.418 79 V N 0.243 120.163 119.914 0.010 0.000 2.427 79 V HA -0.272 3.848 4.120 0.000 0.000 0.248 79 V C 2.419 178.518 176.094 0.008 0.000 1.051 79 V CA 1.641 63.946 62.300 0.008 0.000 1.048 79 V CB -0.581 31.245 31.823 0.006 0.000 0.666 79 V HN 0.392 nan 8.190 nan 0.000 0.456 80 Q N 0.445 120.250 119.800 0.008 0.000 2.084 80 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 80 Q C 2.249 178.254 176.000 0.008 0.000 0.978 80 Q CA 1.639 57.447 55.803 0.007 0.000 0.844 80 Q CB -0.251 28.491 28.738 0.007 0.000 0.898 80 Q HN 0.472 nan 8.270 nan 0.000 0.426 81 K N 0.311 120.718 120.400 0.011 0.000 2.032 81 K HA -0.142 4.178 4.320 0.000 0.000 0.209 81 K C 1.843 178.450 176.600 0.011 0.000 1.048 81 K CA 1.192 57.486 56.287 0.011 0.000 0.927 81 K CB -0.243 32.267 32.500 0.016 0.000 0.712 81 K HN 0.133 nan 8.250 nan 0.000 0.441 82 K N 1.236 121.643 120.400 0.012 0.000 2.103 82 K HA -0.067 4.253 4.320 0.000 0.000 0.207 82 K C 2.308 178.913 176.600 0.008 0.000 1.048 82 K CA 0.950 57.243 56.287 0.010 0.000 0.930 82 K CB -0.541 31.965 32.500 0.011 0.000 0.716 82 K HN 0.207 nan 8.250 nan 0.000 0.444 83 L N 0.800 122.027 121.223 0.007 0.000 2.141 83 L HA -0.074 4.266 4.340 0.000 0.000 0.209 83 L C 1.216 178.089 176.870 0.005 0.000 1.094 83 L CA 0.308 55.151 54.840 0.006 0.000 0.763 83 L CB -0.488 41.575 42.059 0.005 0.000 0.908 83 L HN -0.007 nan 8.230 nan 0.000 0.437 84 A N -0.120 122.703 122.820 0.005 0.000 2.371 84 A HA 0.523 4.843 4.320 0.000 0.000 0.257 84 A C 0.739 178.325 177.584 0.004 0.000 1.089 84 A CA 0.541 52.581 52.037 0.005 0.000 0.794 84 A CB 0.394 19.396 19.000 0.005 0.000 1.029 84 A HN 0.339 nan 8.150 nan 0.000 0.488 85 G N 1.594 110.396 108.800 0.003 0.000 4.890 85 G HA2 0.259 4.220 3.960 0.000 0.000 0.225 85 G HA3 0.259 4.220 3.960 0.000 0.000 0.225 85 G C -0.725 174.176 174.900 0.002 0.000 2.100 85 G CA -0.412 44.690 45.100 0.003 0.000 0.773 85 G HN 0.616 nan 8.290 nan 0.000 0.279 86 D N 0.000 120.401 120.400 0.002 0.000 0.000 86 D HA 0.000 4.640 4.640 0.000 0.000 0.000 86 D CA 0.000 54.001 54.000 0.002 0.000 0.000 86 D CB 0.000 40.801 40.800 0.002 0.000 0.000 86 D HN 0.000 nan 8.370 nan 0.000 0.000