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 2pk8_1_A DATA FIRST_RESID 2 DATA SEQUENCE STRGDLIRIL GEIEEKMNEL KMDGFNPDII LFGREAYNFL SNLLKKEMEE DATA SEQUENCE EGPFTHVSNI KIEILEELGG DAVVIDSKVL GLVPGAAKRI KIIK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 T N 2.725 117.267 114.554 -0.020 0.000 2.915 3 T HA -0.002 4.330 4.350 -0.029 0.000 0.269 3 T C 1.651 176.322 174.700 -0.048 0.000 1.071 3 T CA 0.964 63.035 62.100 -0.048 0.000 1.132 3 T CB -0.294 68.517 68.868 -0.095 0.000 0.878 3 T HN 0.648 nan 8.240 nan 0.000 0.479 4 R N 0.700 121.179 120.500 -0.035 0.000 2.081 4 R HA 0.076 4.398 4.340 -0.029 0.000 0.235 4 R C 2.935 179.226 176.300 -0.014 0.000 1.131 4 R CA 1.419 57.500 56.100 -0.031 0.000 0.960 4 R CB -0.867 29.418 30.300 -0.024 0.000 0.856 4 R HN 0.572 nan 8.270 nan 0.000 0.436 5 G N 0.675 109.474 108.800 -0.001 0.000 2.418 5 G HA2 -0.261 3.681 3.960 -0.029 0.000 0.217 5 G HA3 -0.261 3.681 3.960 -0.029 0.000 0.217 5 G C 0.923 175.840 174.900 0.028 0.000 1.158 5 G CA 0.923 46.030 45.100 0.012 0.000 0.771 5 G HN 0.241 nan 8.290 nan 0.000 0.545 6 D N 0.064 120.490 120.400 0.042 0.000 2.117 6 D HA -0.096 4.526 4.640 -0.029 0.000 0.197 6 D C 2.406 178.749 176.300 0.072 0.000 0.987 6 D CA 0.733 54.789 54.000 0.093 0.000 0.829 6 D CB -0.134 40.748 40.800 0.136 0.000 0.961 6 D HN 0.253 nan 8.370 nan 0.000 0.460 7 L N 0.931 122.160 121.223 0.010 0.000 2.093 7 L HA -0.041 4.281 4.340 -0.029 0.000 0.208 7 L C 2.151 179.027 176.870 0.010 0.000 1.085 7 L CA 1.122 55.957 54.840 -0.008 0.000 0.755 7 L CB -0.416 41.607 42.059 -0.061 0.000 0.904 7 L HN -0.037 nan 8.230 nan 0.000 0.435 8 I N -0.578 119.997 120.570 0.009 0.000 2.226 8 I HA -0.294 3.858 4.170 -0.029 0.000 0.245 8 I C 2.731 178.861 176.117 0.022 0.000 1.100 8 I CA 1.443 62.750 61.300 0.011 0.000 1.374 8 I CB -0.386 37.619 38.000 0.007 0.000 1.057 8 I HN 0.332 nan 8.210 nan 0.000 0.413 9 R N 1.621 122.140 120.500 0.032 0.000 2.073 9 R HA -0.181 4.142 4.340 -0.029 0.000 0.234 9 R C 2.308 178.633 176.300 0.041 0.000 1.134 9 R CA 1.777 57.898 56.100 0.035 0.000 0.952 9 R CB -0.320 30.005 30.300 0.042 0.000 0.850 9 R HN 0.279 nan 8.270 nan 0.000 0.433 10 I N 1.003 121.611 120.570 0.064 0.000 2.252 10 I HA -0.285 3.867 4.170 -0.029 0.000 0.245 10 I C 2.303 178.459 176.117 0.065 0.000 1.102 10 I CA 1.105 62.453 61.300 0.080 0.000 1.385 10 I CB -0.174 37.906 38.000 0.134 0.000 1.064 10 I HN 0.248 nan 8.210 nan 0.000 0.414 11 L N 0.253 121.507 121.223 0.052 0.000 2.083 11 L HA -0.143 4.179 4.340 -0.029 0.000 0.209 11 L C 2.657 179.548 176.870 0.035 0.000 1.083 11 L CA 1.547 56.413 54.840 0.044 0.000 0.752 11 L CB -1.167 40.909 42.059 0.028 0.000 0.899 11 L HN 0.333 nan 8.230 nan 0.000 0.433 12 G N -0.358 108.458 108.800 0.027 0.000 2.402 12 G HA2 -0.223 3.719 3.960 -0.029 0.000 0.216 12 G HA3 -0.223 3.719 3.960 -0.029 0.000 0.216 12 G C 1.432 176.342 174.900 0.017 0.000 1.162 12 G CA 0.498 45.610 45.100 0.020 0.000 0.777 12 G HN 0.395 nan 8.290 nan 0.000 0.539 13 E N -0.010 120.200 120.200 0.016 0.000 2.106 13 E HA -0.026 4.306 4.350 -0.029 0.000 0.192 13 E C 2.496 179.098 176.600 0.004 0.000 0.984 13 E CA 0.479 56.882 56.400 0.004 0.000 0.806 13 E CB -0.124 29.573 29.700 -0.004 0.000 0.750 13 E HN 0.483 nan 8.360 nan 0.000 0.458 14 I N 1.311 121.892 120.570 0.018 0.000 2.226 14 I HA -0.283 3.869 4.170 -0.029 0.000 0.245 14 I C 2.916 179.048 176.117 0.025 0.000 1.100 14 I CA 1.682 62.996 61.300 0.025 0.000 1.374 14 I CB -0.631 37.406 38.000 0.061 0.000 1.057 14 I HN 0.196 nan 8.210 nan 0.000 0.413 15 E N 0.976 121.193 120.200 0.028 0.000 2.077 15 E HA -0.302 4.030 4.350 -0.029 0.000 0.193 15 E C 2.039 178.651 176.600 0.020 0.000 0.989 15 E CA 1.588 58.004 56.400 0.027 0.000 0.800 15 E CB -0.818 28.897 29.700 0.025 0.000 0.746 15 E HN 0.681 nan 8.360 nan 0.000 0.452 16 E N -0.113 120.095 120.200 0.013 0.000 2.051 16 E HA -0.264 4.069 4.350 -0.029 0.000 0.192 16 E C 2.148 178.751 176.600 0.005 0.000 0.991 16 E CA 1.443 57.848 56.400 0.009 0.000 0.799 16 E CB 0.042 29.744 29.700 0.004 0.000 0.748 16 E HN 0.296 nan 8.360 nan 0.000 0.449 17 K N 0.140 120.539 120.400 -0.002 0.000 2.097 17 K HA -0.103 4.200 4.320 -0.029 0.000 0.205 17 K C 2.190 178.789 176.600 -0.002 0.000 1.050 17 K CA 1.107 57.386 56.287 -0.012 0.000 0.938 17 K CB -0.378 32.103 32.500 -0.032 0.000 0.718 17 K HN 0.310 nan 8.250 nan 0.000 0.442 18 M N 1.192 120.799 119.600 0.012 0.000 2.080 18 M HA -0.193 4.269 4.480 -0.029 0.000 0.260 18 M C 1.691 178.014 176.300 0.037 0.000 1.068 18 M CA 1.501 56.817 55.300 0.027 0.000 1.109 18 M CB -0.404 32.217 32.600 0.036 0.000 1.342 18 M HN 0.090 nan 8.290 nan 0.000 0.405 19 N N 0.177 118.896 118.700 0.032 0.000 2.120 19 N HA -0.191 4.531 4.740 -0.029 0.000 0.188 19 N C 1.540 177.075 175.510 0.042 0.000 1.024 19 N CA 1.315 54.386 53.050 0.035 0.000 0.852 19 N CB -0.458 38.045 38.487 0.027 0.000 1.003 19 N HN 0.472 nan 8.380 nan 0.000 0.424 20 E N 0.702 120.923 120.200 0.034 0.000 2.077 20 E HA -0.127 4.206 4.350 -0.029 0.000 0.193 20 E C 1.975 178.619 176.600 0.074 0.000 0.989 20 E CA 0.751 57.175 56.400 0.040 0.000 0.800 20 E CB -0.043 29.666 29.700 0.016 0.000 0.746 20 E HN 0.255 nan 8.360 nan 0.000 0.452 21 L N 0.560 121.825 121.223 0.070 0.000 2.027 21 L HA -0.184 4.138 4.340 -0.029 0.000 0.206 21 L C 2.662 179.678 176.870 0.244 0.000 1.074 21 L CA 1.395 56.323 54.840 0.146 0.000 0.745 21 L CB -0.295 41.792 42.059 0.048 0.000 0.898 21 L HN 0.047 nan 8.230 nan 0.000 0.433 22 K N -0.346 120.140 120.400 0.143 0.000 2.044 22 K HA -0.218 4.084 4.320 -0.029 0.000 0.210 22 K C 2.125 178.775 176.600 0.084 0.000 1.049 22 K CA 1.703 58.055 56.287 0.108 0.000 0.927 22 K CB -0.232 32.310 32.500 0.069 0.000 0.713 22 K HN 0.245 nan 8.250 nan 0.000 0.443 23 M N 0.725 120.372 119.600 0.077 0.000 2.213 23 M HA -0.176 4.286 4.480 -0.029 0.000 0.263 23 M C 1.145 177.480 176.300 0.058 0.000 1.062 23 M CA 1.315 56.648 55.300 0.055 0.000 1.105 23 M CB -0.033 32.595 32.600 0.047 0.000 1.385 23 M HN 0.089 nan 8.290 nan 0.000 0.417 24 D N -0.613 119.857 120.400 0.115 0.000 2.349 24 D HA 0.053 4.675 4.640 -0.029 0.000 0.224 24 D C 1.349 177.603 176.300 -0.077 0.000 1.029 24 D CA 1.042 55.108 54.000 0.110 0.000 0.879 24 D CB 0.404 41.405 40.800 0.335 0.000 0.906 24 D HN 0.583 nan 8.370 nan 0.000 0.528 25 G N 0.516 109.276 108.800 -0.068 0.000 2.176 25 G HA2 -0.245 3.698 3.960 -0.029 0.000 0.232 25 G HA3 -0.245 3.698 3.960 -0.029 0.000 0.232 25 G C 0.179 174.926 174.900 -0.255 0.000 0.986 25 G CA -0.417 44.570 45.100 -0.190 0.000 0.643 25 G HN 0.191 nan 8.290 nan 0.000 0.522 26 F N 0.479 120.434 119.950 0.007 0.000 2.378 26 F HA 0.635 5.145 4.527 -0.029 0.000 0.319 26 F C 0.818 176.625 175.800 0.011 0.000 1.155 26 F CA -0.701 57.304 58.000 0.009 0.000 1.157 26 F CB 0.849 39.854 39.000 0.008 0.000 1.252 26 F HN 0.019 nan 8.300 nan 0.000 0.550 27 N N 2.639 121.474 118.700 0.225 0.000 2.776 27 N HA 0.301 5.023 4.740 -0.029 0.000 0.245 27 N C -2.958 172.624 175.510 0.120 0.000 1.121 27 N CA -2.530 50.599 53.050 0.131 0.000 0.852 27 N CB 0.577 39.118 38.487 0.090 0.000 1.142 27 N HN 0.044 nan 8.380 nan 0.000 0.514 28 P HA 0.127 nan 4.420 nan 0.000 0.266 28 P C -0.391 176.949 177.300 0.067 0.000 1.215 28 P CA 0.236 63.377 63.100 0.068 0.000 0.763 28 P CB 1.004 32.736 31.700 0.052 0.000 0.806 29 D N 2.835 123.272 120.400 0.062 0.000 2.473 29 D HA 0.123 4.745 4.640 -0.029 0.000 0.242 29 D C 0.376 176.718 176.300 0.070 0.000 1.106 29 D CA 0.316 54.357 54.000 0.068 0.000 0.854 29 D CB 0.295 41.133 40.800 0.063 0.000 1.192 29 D HN 0.306 nan 8.370 nan 0.000 0.503 30 I N 0.642 121.247 120.570 0.058 0.000 2.802 30 I HA 0.398 4.551 4.170 -0.029 0.000 0.298 30 I C -1.370 174.787 176.117 0.066 0.000 1.176 30 I CA -1.223 60.113 61.300 0.061 0.000 1.025 30 I CB 3.386 41.411 38.000 0.042 0.000 1.243 30 I HN -0.140 nan 8.210 nan 0.000 0.424 31 I N 6.148 126.784 120.570 0.110 0.000 2.410 31 I HA 0.422 4.574 4.170 -0.029 0.000 0.286 31 I C -1.122 175.108 176.117 0.189 0.000 1.009 31 I CA -0.535 60.839 61.300 0.124 0.000 1.111 31 I CB 0.994 39.106 38.000 0.187 0.000 1.262 31 I HN 0.423 nan 8.210 nan 0.000 0.443 32 L N 7.570 128.839 121.223 0.077 0.000 2.331 32 L HA 0.365 4.688 4.340 -0.029 0.000 0.278 32 L C -0.933 175.985 176.870 0.080 0.000 1.106 32 L CA -0.140 54.759 54.840 0.099 0.000 0.824 32 L CB 0.451 42.523 42.059 0.022 0.000 1.142 32 L HN 0.470 nan 8.230 nan 0.000 0.443 33 F N 0.770 120.747 119.950 0.045 0.000 2.469 33 F HA 0.550 5.060 4.527 -0.029 0.000 0.332 33 F C 1.024 176.866 175.800 0.069 0.000 1.103 33 F CA -0.470 57.582 58.000 0.088 0.000 0.979 33 F CB 1.798 40.916 39.000 0.198 0.000 1.137 33 F HN 0.463 nan 8.300 nan 0.000 0.463 34 G N 1.969 110.877 108.800 0.180 0.000 2.667 34 G HA2 0.173 4.115 3.960 -0.029 0.000 0.250 34 G HA3 0.173 4.115 3.960 -0.029 0.000 0.250 34 G C 0.890 175.919 174.900 0.216 0.000 1.212 34 G CA -0.295 44.888 45.100 0.139 0.000 0.874 34 G HN 0.650 nan 8.290 nan 0.000 0.561 35 R N -0.063 120.527 120.500 0.151 0.000 2.082 35 R HA -0.128 4.194 4.340 -0.029 0.000 0.234 35 R C 2.335 178.761 176.300 0.210 0.000 1.136 35 R CA 2.399 58.599 56.100 0.167 0.000 0.935 35 R CB -0.948 29.413 30.300 0.103 0.000 0.842 35 R HN 0.783 nan 8.270 nan 0.000 0.430 36 E N -0.657 119.636 120.200 0.156 0.000 2.110 36 E HA -0.166 4.166 4.350 -0.029 0.000 0.193 36 E C 1.700 178.427 176.600 0.211 0.000 0.988 36 E CA 1.247 57.737 56.400 0.151 0.000 0.804 36 E CB -0.210 29.541 29.700 0.086 0.000 0.745 36 E HN 0.424 nan 8.360 nan 0.000 0.458 37 A N 0.335 123.296 122.820 0.234 0.000 1.902 37 A HA -0.213 4.089 4.320 -0.029 0.000 0.217 37 A C 2.055 179.960 177.584 0.535 0.000 1.181 37 A CA 1.558 53.797 52.037 0.337 0.000 0.623 37 A CB -0.940 18.209 19.000 0.249 0.000 0.818 37 A HN 0.600 nan 8.150 nan 0.000 0.443 38 Y N 1.295 121.829 120.300 0.389 0.000 2.163 38 Y HA -0.191 4.353 4.550 -0.009 0.000 0.288 38 Y C 2.207 178.173 175.900 0.111 0.000 1.136 38 Y CA 2.010 60.208 58.100 0.164 0.000 1.147 38 Y CB -0.253 38.251 38.460 0.074 0.000 0.987 38 Y HN 0.321 nan 8.280 nan 0.000 0.509 39 N N 0.106 118.896 118.700 0.149 0.000 2.104 39 N HA -0.232 4.491 4.740 -0.029 0.000 0.190 39 N C 1.774 177.288 175.510 0.008 0.000 1.024 39 N CA 1.662 54.746 53.050 0.056 0.000 0.853 39 N CB -1.070 37.505 38.487 0.147 0.000 1.008 39 N HN 0.464 nan 8.380 nan 0.000 0.424 40 F N 1.410 121.346 119.950 -0.023 0.000 2.069 40 F HA -0.164 4.344 4.527 -0.032 0.000 0.298 40 F C 2.154 177.902 175.800 -0.087 0.000 1.113 40 F CA 1.033 59.018 58.000 -0.025 0.000 1.214 40 F CB -0.491 38.524 39.000 0.025 0.000 0.978 40 F HN 0.005 nan 8.300 nan 0.000 0.474 41 L N -0.339 120.874 121.223 -0.016 0.000 2.093 41 L HA -0.123 4.199 4.340 -0.029 0.000 0.208 41 L C 2.593 179.204 176.870 -0.433 0.000 1.085 41 L CA 2.139 56.858 54.840 -0.202 0.000 0.755 41 L CB -1.211 40.782 42.059 -0.111 0.000 0.904 41 L HN 0.306 nan 8.230 nan 0.000 0.435 42 S N -0.478 114.931 115.700 -0.485 0.000 2.368 42 S HA -0.176 4.276 4.470 -0.029 0.000 0.225 42 S C 1.880 176.356 174.600 -0.206 0.000 1.030 42 S CA 1.461 59.457 58.200 -0.340 0.000 0.999 42 S CB -0.419 62.563 63.200 -0.362 0.000 0.844 42 S HN 0.628 nan 8.310 nan 0.000 0.459 43 N N 1.266 119.831 118.700 -0.226 0.000 2.166 43 N HA -0.030 4.692 4.740 -0.029 0.000 0.186 43 N C 1.593 176.947 175.510 -0.260 0.000 1.019 43 N CA 0.901 53.838 53.050 -0.189 0.000 0.856 43 N CB -0.758 37.620 38.487 -0.182 0.000 0.993 43 N HN 0.304 nan 8.380 nan 0.000 0.426 44 L N 0.985 121.970 121.223 -0.396 0.000 2.017 44 L HA -0.018 4.305 4.340 -0.029 0.000 0.208 44 L C 2.067 178.734 176.870 -0.338 0.000 1.073 44 L CA 1.254 55.863 54.840 -0.386 0.000 0.745 44 L CB -0.578 41.201 42.059 -0.467 0.000 0.894 44 L HN 0.127 nan 8.230 nan 0.000 0.432 45 L N -1.363 119.569 121.223 -0.485 0.000 2.109 45 L HA -0.175 4.147 4.340 -0.029 0.000 0.207 45 L C 2.472 179.104 176.870 -0.397 0.000 1.086 45 L CA 0.927 55.382 54.840 -0.642 0.000 0.760 45 L CB -0.480 40.746 42.059 -1.388 0.000 0.910 45 L HN 0.182 nan 8.230 nan 0.000 0.437 46 K N 0.329 120.627 120.400 -0.169 0.000 2.032 46 K HA -0.262 4.040 4.320 -0.029 0.000 0.209 46 K C 2.161 178.756 176.600 -0.008 0.000 1.048 46 K CA 1.595 57.938 56.287 0.093 0.000 0.927 46 K CB -0.160 32.419 32.500 0.132 0.000 0.712 46 K HN 0.174 nan 8.250 nan 0.000 0.441 47 K N 0.869 121.223 120.400 -0.076 0.000 2.025 47 K HA -0.159 4.144 4.320 -0.029 0.000 0.207 47 K C 1.950 178.509 176.600 -0.069 0.000 1.049 47 K CA 1.341 57.586 56.287 -0.071 0.000 0.933 47 K CB 0.206 32.648 32.500 -0.096 0.000 0.714 47 K HN 0.010 nan 8.250 nan 0.000 0.438 48 E N 0.073 120.211 120.200 -0.103 0.000 2.076 48 E HA -0.080 4.253 4.350 -0.029 0.000 0.190 48 E C 1.896 178.457 176.600 -0.065 0.000 0.979 48 E CA 0.916 57.263 56.400 -0.090 0.000 0.807 48 E CB 0.029 29.658 29.700 -0.117 0.000 0.761 48 E HN 0.358 nan 8.360 nan 0.000 0.454 49 M N -0.136 119.423 119.600 -0.069 0.000 2.558 49 M HA 0.053 4.516 4.480 -0.029 0.000 0.255 49 M C 0.021 176.329 176.300 0.013 0.000 1.113 49 M CA 0.297 55.584 55.300 -0.021 0.000 1.097 49 M CB -0.594 32.005 32.600 -0.002 0.000 1.426 49 M HN 0.041 nan 8.290 nan 0.000 0.488 50 E N 1.749 121.956 120.200 0.011 0.000 2.228 50 E HA -0.213 4.119 4.350 -0.029 0.000 0.213 50 E C -0.470 176.158 176.600 0.045 0.000 1.282 50 E CA 0.545 56.958 56.400 0.022 0.000 0.707 50 E CB -1.002 28.703 29.700 0.008 0.000 1.150 50 E HN 0.553 nan 8.360 nan 0.000 0.362 51 E N -1.733 118.522 120.200 0.091 0.000 2.392 51 E HA 0.444 4.777 4.350 -0.029 0.000 0.269 51 E C 0.836 177.506 176.600 0.117 0.000 0.924 51 E CA 0.396 56.861 56.400 0.108 0.000 0.784 51 E CB 1.203 31.005 29.700 0.170 0.000 1.292 51 E HN 0.194 nan 8.360 nan 0.000 0.447 52 E N 0.853 121.069 120.200 0.027 0.000 2.318 52 E HA 0.247 4.579 4.350 -0.029 0.000 0.193 52 E C 0.900 177.393 176.600 -0.179 0.000 0.998 52 E CA 0.734 57.118 56.400 -0.026 0.000 0.859 52 E CB -0.272 nan 29.700 nan 0.000 0.812 52 E HN 0.824 nan 8.360 nan 0.000 0.492 53 G N 0.673 109.213 108.800 -0.433 0.000 2.681 53 G HA2 -0.078 3.864 3.960 -0.029 0.000 0.220 53 G HA3 -0.078 3.864 3.960 -0.029 0.000 0.220 53 G C -1.962 172.628 174.900 -0.516 0.000 1.353 53 G CA -0.275 44.174 45.100 -1.085 0.000 0.872 53 G HN 0.641 nan 8.290 nan 0.000 0.557 54 P HA 0.673 nan 4.420 nan 0.000 0.274 54 P C -0.875 176.030 177.300 -0.658 0.000 1.246 54 P CA -0.358 62.440 63.100 -0.505 0.000 0.795 54 P CB 0.290 31.896 31.700 -0.157 0.000 1.006 55 F N -0.266 119.748 119.950 0.107 0.000 2.411 55 F HA 0.320 4.833 4.527 -0.023 0.000 0.352 55 F C 1.512 177.355 175.800 0.072 0.000 1.123 55 F CA -0.366 57.668 58.000 0.057 0.000 1.044 55 F CB 1.393 40.367 39.000 -0.042 0.000 1.135 55 F HN 0.316 nan 8.300 nan 0.000 0.461 56 T N -2.364 112.289 114.554 0.164 0.000 3.003 56 T HA 0.309 4.642 4.350 -0.029 0.000 0.261 56 T C -0.066 174.470 174.700 -0.272 0.000 1.003 56 T CA 0.079 62.155 62.100 -0.040 0.000 0.917 56 T CB -0.364 68.464 68.868 -0.066 0.000 1.084 56 T HN 0.522 nan 8.240 nan 0.000 0.522 57 H N -0.390 118.743 119.070 0.104 0.000 2.930 57 H HA 0.794 5.335 4.556 -0.025 0.000 0.371 57 H C -1.533 173.843 175.328 0.081 0.000 1.169 57 H CA -0.754 55.345 56.048 0.086 0.000 1.157 57 H CB 2.481 32.285 29.762 0.071 0.000 1.789 57 H HN 0.159 nan 8.280 nan 0.000 0.547 58 V N 1.122 121.158 119.914 0.203 0.000 2.969 58 V HA 0.360 4.462 4.120 -0.029 0.000 0.304 58 V C -0.446 175.733 176.094 0.142 0.000 1.192 58 V CA -0.313 62.072 62.300 0.141 0.000 0.962 58 V CB 1.986 33.882 31.823 0.121 0.000 1.045 58 V HN 1.013 nan 8.190 nan 0.000 0.428 59 S N 4.435 120.196 115.700 0.101 0.000 3.581 59 S HA -0.229 4.223 4.470 -0.029 0.000 0.354 59 S C 0.592 175.245 174.600 0.088 0.000 1.059 59 S CA 1.445 59.695 58.200 0.084 0.000 1.060 59 S CB -1.752 61.500 63.200 0.087 0.000 0.908 59 S HN 1.510 nan 8.310 nan 0.000 0.475 60 N N -1.305 117.450 118.700 0.092 0.000 2.828 60 N HA -0.230 4.492 4.740 -0.029 0.000 0.248 60 N C -0.081 175.504 175.510 0.126 0.000 1.044 60 N CA 1.491 54.592 53.050 0.084 0.000 0.851 60 N CB -1.191 37.327 38.487 0.053 0.000 1.136 60 N HN 0.951 nan 8.380 nan 0.000 0.572 61 I N -3.938 116.732 120.570 0.166 0.000 3.002 61 I HA 0.595 4.747 4.170 -0.029 0.000 0.310 61 I C -0.072 176.170 176.117 0.208 0.000 1.087 61 I CA -1.323 60.083 61.300 0.176 0.000 1.017 61 I CB 1.811 39.884 38.000 0.122 0.000 1.226 61 I HN -0.213 nan 8.210 nan 0.000 0.443 62 K N 3.291 123.766 120.400 0.125 0.000 2.234 62 K HA 0.537 4.840 4.320 -0.029 0.000 0.282 62 K C -1.011 175.573 176.600 -0.027 0.000 1.039 62 K CA -0.220 56.023 56.287 -0.073 0.000 0.928 62 K CB 0.758 33.221 32.500 -0.062 0.000 1.039 62 K HN 0.645 nan 8.250 nan 0.000 0.470 63 I N 4.495 125.017 120.570 -0.081 0.000 2.416 63 I HA 0.158 4.310 4.170 -0.029 0.000 0.288 63 I C 0.232 176.341 176.117 -0.013 0.000 1.051 63 I CA -0.078 61.243 61.300 0.034 0.000 1.375 63 I CB 0.830 38.815 38.000 -0.024 0.000 1.407 63 I HN 0.544 nan 8.210 nan 0.000 0.516 64 E N 6.176 126.413 120.200 0.061 0.000 2.343 64 E HA 0.496 4.829 4.350 -0.029 0.000 0.270 64 E C -0.863 175.764 176.600 0.045 0.000 0.895 64 E CA -0.813 55.590 56.400 0.005 0.000 0.767 64 E CB 2.856 32.560 29.700 0.007 0.000 1.248 64 E HN 0.256 nan 8.360 nan 0.000 0.440 65 I N 2.296 122.848 120.570 -0.029 0.000 2.365 65 I HA 0.230 4.382 4.170 -0.029 0.000 0.291 65 I C 0.046 176.172 176.117 0.015 0.000 1.004 65 I CA -0.749 60.544 61.300 -0.012 0.000 1.311 65 I CB 0.474 38.405 38.000 -0.115 0.000 1.401 65 I HN 0.299 nan 8.210 nan 0.000 0.491 66 L N 7.334 128.586 121.223 0.048 0.000 2.417 66 L HA 0.318 4.641 4.340 -0.029 0.000 0.259 66 L C 1.103 177.994 176.870 0.035 0.000 1.023 66 L CA -0.311 54.545 54.840 0.027 0.000 0.901 66 L CB 0.772 42.842 42.059 0.019 0.000 1.227 66 L HN 0.634 nan 8.230 nan 0.000 0.454 67 E N 1.196 121.412 120.200 0.026 0.000 2.147 67 E HA -0.285 4.048 4.350 -0.029 0.000 0.199 67 E C 0.880 177.501 176.600 0.036 0.000 1.005 67 E CA 2.170 58.593 56.400 0.037 0.000 0.810 67 E CB -0.087 29.627 29.700 0.024 0.000 0.736 67 E HN 0.671 nan 8.360 nan 0.000 0.460 68 E N 0.325 120.537 120.200 0.021 0.000 2.409 68 E HA -0.007 4.325 4.350 -0.029 0.000 0.198 68 E C 1.544 178.149 176.600 0.009 0.000 1.024 68 E CA 0.637 57.045 56.400 0.013 0.000 0.861 68 E CB -0.123 29.579 29.700 0.005 0.000 0.788 68 E HN 0.387 nan 8.360 nan 0.000 0.521 69 L N -0.587 120.643 121.223 0.011 0.000 2.551 69 L HA 0.062 4.385 4.340 -0.029 0.000 0.228 69 L C 1.512 178.382 176.870 0.001 0.000 1.153 69 L CA 0.238 55.076 54.840 -0.004 0.000 0.851 69 L CB -1.026 41.022 42.059 -0.017 0.000 0.959 69 L HN 0.299 nan 8.230 nan 0.000 0.451 70 G N 0.739 109.552 108.800 0.023 0.000 2.591 70 G HA2 -0.370 3.572 3.960 -0.029 0.000 0.298 70 G HA3 -0.370 3.572 3.960 -0.029 0.000 0.298 70 G C 0.796 175.714 174.900 0.030 0.000 1.195 70 G CA 0.005 45.120 45.100 0.024 0.000 0.989 70 G HN 0.382 nan 8.290 nan 0.000 0.551 71 G N 0.372 109.169 108.800 -0.004 0.000 3.124 71 G HA2 0.408 4.350 3.960 -0.029 0.000 0.212 71 G HA3 0.408 4.350 3.960 -0.029 0.000 0.212 71 G C 0.080 174.942 174.900 -0.062 0.000 1.181 71 G CA 1.192 46.275 45.100 -0.028 0.000 0.803 71 G HN 0.641 nan 8.290 nan 0.000 0.529 72 D N -0.268 120.092 120.400 -0.066 0.000 2.340 72 D HA 0.711 5.333 4.640 -0.029 0.000 0.243 72 D C -0.095 176.085 176.300 -0.199 0.000 0.988 72 D CA -0.170 53.757 54.000 -0.123 0.000 0.959 72 D CB 2.011 42.751 40.800 -0.101 0.000 1.226 72 D HN 0.123 nan 8.370 nan 0.000 0.509 73 A N 0.043 122.678 122.820 -0.309 0.000 2.469 73 A HA 0.717 5.019 4.320 -0.029 0.000 0.299 73 A C -1.383 176.033 177.584 -0.279 0.000 1.098 73 A CA -0.606 51.150 52.037 -0.469 0.000 0.737 73 A CB 1.610 19.933 19.000 -1.129 0.000 1.312 73 A HN 0.263 nan 8.150 nan 0.000 0.414 74 V N 1.403 121.186 119.914 -0.219 0.000 2.524 74 V HA 0.341 4.444 4.120 -0.029 0.000 0.297 74 V C -0.417 175.616 176.094 -0.102 0.000 1.035 74 V CA -0.598 61.622 62.300 -0.135 0.000 0.867 74 V CB 1.420 33.186 31.823 -0.096 0.000 1.004 74 V HN 0.692 nan 8.190 nan 0.000 0.426 75 V N 6.794 126.653 119.914 -0.092 0.000 2.530 75 V HA 0.455 4.557 4.120 -0.029 0.000 0.282 75 V C 0.129 176.181 176.094 -0.070 0.000 1.048 75 V CA 0.019 62.286 62.300 -0.055 0.000 0.997 75 V CB 1.044 32.841 31.823 -0.043 0.000 0.987 75 V HN 0.802 nan 8.190 nan 0.000 0.477 76 I N 0.759 121.302 120.570 -0.045 0.000 2.934 76 I HA 0.659 4.811 4.170 -0.029 0.000 0.306 76 I C -0.835 175.264 176.117 -0.030 0.000 1.110 76 I CA -0.874 60.387 61.300 -0.065 0.000 1.019 76 I CB 2.418 40.392 38.000 -0.044 0.000 1.227 76 I HN 0.397 nan 8.210 nan 0.000 0.434 77 D N 3.030 123.407 120.400 -0.038 0.000 2.428 77 D HA 0.172 4.794 4.640 -0.029 0.000 0.221 77 D C 1.045 177.375 176.300 0.050 0.000 1.123 77 D CA -0.116 53.915 54.000 0.053 0.000 0.869 77 D CB 1.486 42.394 40.800 0.180 0.000 1.032 77 D HN 0.703 nan 8.370 nan 0.000 0.506 78 S N 3.449 119.175 115.700 0.044 0.000 2.481 78 S HA -0.122 4.330 4.470 -0.029 0.000 0.231 78 S C 1.656 176.284 174.600 0.045 0.000 0.996 78 S CA 0.508 58.729 58.200 0.035 0.000 0.942 78 S CB 0.044 63.261 63.200 0.029 0.000 0.768 78 S HN 0.474 nan 8.310 nan 0.000 0.520 79 K N 1.095 121.532 120.400 0.061 0.000 2.103 79 K HA -0.004 4.299 4.320 -0.029 0.000 0.204 79 K C 1.631 178.273 176.600 0.069 0.000 1.052 79 K CA 1.606 57.928 56.287 0.059 0.000 0.945 79 K CB -0.065 32.471 32.500 0.059 0.000 0.722 79 K HN 0.490 nan 8.250 nan 0.000 0.443 80 V N -0.560 119.418 119.914 0.106 0.000 3.528 80 V HA 0.211 4.314 4.120 -0.029 0.000 0.294 80 V C 0.311 176.475 176.094 0.117 0.000 1.404 80 V CA -0.632 61.745 62.300 0.128 0.000 1.065 80 V CB -0.201 31.737 31.823 0.191 0.000 0.904 80 V HN 0.040 nan 8.190 nan 0.000 0.435 81 L N 3.392 124.658 121.223 0.071 0.000 2.559 81 L HA 0.584 4.906 4.340 -0.029 0.000 0.274 81 L C 1.340 178.229 176.870 0.031 0.000 1.205 81 L CA 1.958 56.816 54.840 0.030 0.000 0.907 81 L CB 0.160 42.222 42.059 0.005 0.000 1.153 81 L HN 0.643 nan 8.230 nan 0.000 0.490 82 G N 3.383 112.199 108.800 0.027 0.000 2.199 82 G HA2 -0.296 3.647 3.960 -0.029 0.000 0.254 82 G HA3 -0.296 3.647 3.960 -0.029 0.000 0.254 82 G C 0.663 175.584 174.900 0.035 0.000 0.982 82 G CA 0.559 45.673 45.100 0.024 0.000 0.632 82 G HN 0.618 nan 8.290 nan 0.000 0.529 83 L N -0.754 120.501 121.223 0.054 0.000 2.547 83 L HA 0.409 4.731 4.340 -0.029 0.000 0.218 83 L C 0.547 177.460 176.870 0.072 0.000 1.048 83 L CA 0.354 55.227 54.840 0.054 0.000 0.859 83 L CB 0.689 42.779 42.059 0.051 0.000 1.128 83 L HN 0.088 nan 8.230 nan 0.000 0.483 84 V N 0.671 120.658 119.914 0.121 0.000 2.483 84 V HA 0.369 4.472 4.120 -0.029 0.000 0.297 84 V C -2.352 173.859 176.094 0.195 0.000 1.027 84 V CA -1.585 60.816 62.300 0.169 0.000 0.855 84 V CB 1.466 33.418 31.823 0.215 0.000 0.995 84 V HN -0.052 nan 8.190 nan 0.000 0.424 85 P HA 0.331 nan 4.420 nan 0.000 0.266 85 P C 0.920 178.297 177.300 0.129 0.000 1.195 85 P CA 1.141 64.296 63.100 0.093 0.000 0.768 85 P CB 0.699 32.439 31.700 0.068 0.000 0.838 86 G N 1.863 110.647 108.800 -0.026 0.000 2.159 86 G HA2 -0.205 3.737 3.960 -0.029 0.000 0.227 86 G HA3 -0.205 3.737 3.960 -0.029 0.000 0.227 86 G C 0.830 175.329 174.900 -0.667 0.000 0.986 86 G CA 0.096 45.107 45.100 -0.147 0.000 0.651 86 G HN 0.719 nan 8.290 nan 0.000 0.523 87 A N -0.553 121.878 122.820 -0.648 0.000 2.261 87 A HA 0.763 5.065 4.320 -0.029 0.000 0.208 87 A C 1.176 178.469 177.584 -0.486 0.000 1.223 87 A CA 1.717 53.201 52.037 -0.923 0.000 0.833 87 A CB -0.211 18.612 19.000 -0.295 0.000 0.830 87 A HN 2.127 nan 8.150 nan 0.000 0.483 88 A N 0.101 122.709 122.820 -0.353 0.000 2.455 88 A HA 0.695 4.997 4.320 -0.029 0.000 0.300 88 A C -0.925 176.551 177.584 -0.179 0.000 1.040 88 A CA -0.685 51.228 52.037 -0.207 0.000 0.697 88 A CB 1.300 20.220 19.000 -0.134 0.000 1.265 88 A HN 0.021 nan 8.150 nan 0.000 0.407 89 K N 1.860 122.176 120.400 -0.140 0.000 2.541 89 K HA 0.336 4.638 4.320 -0.029 0.000 0.250 89 K C -0.827 175.714 176.600 -0.098 0.000 0.950 89 K CA -0.444 55.778 56.287 -0.109 0.000 0.805 89 K CB 2.435 34.877 32.500 -0.096 0.000 1.166 89 K HN 0.851 nan 8.250 nan 0.000 0.430 90 R N 3.824 124.271 120.500 -0.090 0.000 2.410 90 R HA 0.520 4.842 4.340 -0.029 0.000 0.288 90 R C 0.005 176.248 176.300 -0.095 0.000 1.051 90 R CA -0.400 55.642 56.100 -0.096 0.000 1.021 90 R CB 0.618 30.868 30.300 -0.083 0.000 1.032 90 R HN 0.731 nan 8.270 nan 0.000 0.481 91 I N -0.475 120.023 120.570 -0.119 0.000 2.828 91 I HA 0.462 4.614 4.170 -0.029 0.000 0.302 91 I C -1.206 174.837 176.117 -0.124 0.000 1.101 91 I CA -1.189 60.046 61.300 -0.109 0.000 1.031 91 I CB 2.196 40.135 38.000 -0.103 0.000 1.231 91 I HN 0.515 nan 8.210 nan 0.000 0.427 92 K N 4.154 124.493 120.400 -0.101 0.000 2.248 92 K HA 0.388 4.691 4.320 -0.029 0.000 0.281 92 K C 0.041 176.570 176.600 -0.118 0.000 1.054 92 K CA -0.649 55.573 56.287 -0.109 0.000 0.903 92 K CB 1.174 33.618 32.500 -0.094 0.000 1.077 92 K HN 0.646 nan 8.250 nan 0.000 0.474 93 I N 4.933 125.421 120.570 -0.137 0.000 2.429 93 I HA -0.049 4.103 4.170 -0.029 0.000 0.247 93 I C 1.313 177.244 176.117 -0.310 0.000 1.099 93 I CA 0.474 61.710 61.300 -0.107 0.000 1.422 93 I CB -0.459 37.544 38.000 0.005 0.000 1.112 93 I HN 0.648 nan 8.210 nan 0.000 0.430 94 I N -0.439 119.890 120.570 -0.402 0.000 2.634 94 I HA 0.094 4.247 4.170 -0.029 0.000 0.284 94 I C 1.059 176.867 176.117 -0.514 0.000 1.124 94 I CA -0.486 60.375 61.300 -0.732 0.000 1.417 94 I CB 0.258 37.994 38.000 -0.439 0.000 1.396 94 I HN -0.226 nan 8.210 nan 0.000 0.571 95 K N 0.000 120.052 120.400 -0.580 0.000 2.780 95 K HA 0.000 4.302 4.320 -0.029 0.000 0.191 95 K CA 0.000 56.142 56.287 -0.242 0.000 0.838 95 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 95 K HN 0.000 nan 8.250 nan 0.000 0.543