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 1jq8_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.751 174.600 0.252 0.000 1.055 1 S CA 0.000 58.293 58.200 0.156 0.000 1.107 1 S CB 0.000 63.247 63.200 0.078 0.000 0.593 2 L N 1.067 122.454 121.223 0.275 0.000 2.275 2 L HA 0.297 4.638 4.340 0.001 0.000 0.215 2 L C 2.000 178.995 176.870 0.208 0.000 1.119 2 L CA 1.310 56.338 54.840 0.314 0.000 0.790 2 L CB -1.108 41.133 42.059 0.304 0.000 0.919 2 L HN 0.737 nan 8.230 nan 0.000 0.443 3 L N -1.064 120.241 121.223 0.137 0.000 2.017 3 L HA -0.200 4.140 4.340 0.001 0.000 0.208 3 L C 2.446 179.381 176.870 0.108 0.000 1.073 3 L CA 1.289 56.184 54.840 0.091 0.000 0.745 3 L CB -0.447 41.638 42.059 0.043 0.000 0.894 3 L HN 0.226 nan 8.230 nan 0.000 0.432 4 E N -0.285 119.966 120.200 0.084 0.000 2.028 4 E HA -0.209 4.141 4.350 0.001 0.000 0.191 4 E C 1.855 178.645 176.600 0.318 0.000 0.988 4 E CA 1.053 57.540 56.400 0.145 0.000 0.799 4 E CB -0.373 29.180 29.700 -0.246 0.000 0.755 4 E HN 0.241 nan 8.360 nan 0.000 0.447 5 F N 1.170 121.210 119.950 0.149 0.000 2.126 5 F HA -0.053 4.474 4.527 0.001 0.000 0.299 5 F C 2.108 177.955 175.800 0.079 0.000 1.096 5 F CA 1.706 59.781 58.000 0.125 0.000 1.255 5 F CB -0.889 38.211 39.000 0.167 0.000 0.997 5 F HN 0.059 nan 8.300 nan 0.000 0.479 6 G N -0.243 108.596 108.800 0.065 0.000 2.432 6 G HA2 -0.300 3.660 3.960 0.001 0.000 0.219 6 G HA3 -0.300 3.660 3.960 0.001 0.000 0.219 6 G C 1.806 176.711 174.900 0.008 0.000 1.135 6 G CA 0.795 45.860 45.100 -0.058 0.000 0.767 6 G HN 0.414 nan 8.290 nan 0.000 0.550 7 K N -0.352 120.112 120.400 0.107 0.000 2.062 7 K HA 0.085 4.405 4.320 0.001 0.000 0.205 7 K C 2.548 179.241 176.600 0.156 0.000 1.051 7 K CA 0.752 57.128 56.287 0.148 0.000 0.941 7 K CB -0.200 32.437 32.500 0.228 0.000 0.719 7 K HN 0.276 nan 8.250 nan 0.000 0.440 8 M N 0.549 120.232 119.600 0.139 0.000 2.086 8 M HA -0.158 4.322 4.480 0.001 0.000 0.261 8 M C 2.124 178.419 176.300 -0.008 0.000 1.067 8 M CA 1.549 56.868 55.300 0.031 0.000 1.116 8 M CB -0.271 32.292 32.600 -0.061 0.000 1.348 8 M HN 0.158 nan 8.290 nan 0.000 0.407 9 I N 0.062 120.587 120.570 -0.076 0.000 2.163 9 I HA -0.305 3.866 4.170 0.001 0.000 0.243 9 I C 2.424 178.517 176.117 -0.040 0.000 1.085 9 I CA 0.975 62.203 61.300 -0.120 0.000 1.347 9 I CB -0.424 37.405 38.000 -0.285 0.000 1.044 9 I HN 0.272 nan 8.210 nan 0.000 0.408 10 L N 0.952 122.166 121.223 -0.015 0.000 2.046 10 L HA -0.205 4.135 4.340 0.001 0.000 0.208 10 L C 2.335 179.217 176.870 0.020 0.000 1.077 10 L CA 1.902 56.747 54.840 0.009 0.000 0.747 10 L CB -0.638 41.432 42.059 0.019 0.000 0.896 10 L HN 0.203 nan 8.230 nan 0.000 0.432 11 E N -0.838 119.385 120.200 0.038 0.000 2.150 11 E HA -0.169 4.181 4.350 0.001 0.000 0.193 11 E C 1.878 178.496 176.600 0.029 0.000 0.985 11 E CA 1.149 57.577 56.400 0.048 0.000 0.814 11 E CB -0.013 29.742 29.700 0.091 0.000 0.752 11 E HN 0.562 nan 8.360 nan 0.000 0.466 12 E N -0.287 119.922 120.200 0.015 0.000 2.190 12 E HA -0.048 4.302 4.350 0.001 0.000 0.191 12 E C 2.069 178.674 176.600 0.009 0.000 0.978 12 E CA 1.411 57.815 56.400 0.006 0.000 0.839 12 E CB 0.345 30.038 29.700 -0.012 0.000 0.787 12 E HN 0.333 nan 8.360 nan 0.000 0.473 13 T N -2.739 111.821 114.554 0.009 0.000 2.969 13 T HA 0.397 4.747 4.350 0.001 0.000 0.250 13 T C 1.031 175.724 174.700 -0.011 0.000 1.021 13 T CA 0.547 62.654 62.100 0.012 0.000 1.003 13 T CB 0.839 69.738 68.868 0.051 0.000 1.040 13 T HN 0.250 nan 8.240 nan 0.000 0.492 17 L N 2.033 123.248 121.223 -0.012 0.000 2.305 17 L HA 0.291 4.632 4.340 0.001 0.000 0.281 17 L C 1.505 178.392 176.870 0.029 0.000 1.085 17 L CA -0.150 54.695 54.840 0.008 0.000 0.813 17 L CB 1.317 43.380 42.059 0.006 0.000 1.157 17 L HN 0.992 nan 8.230 nan 0.000 0.436 18 A N 5.057 127.890 122.820 0.021 0.000 1.903 18 A HA -0.116 4.205 4.320 0.001 0.000 0.219 18 A C 0.985 178.598 177.584 0.049 0.000 1.191 18 A CA 1.381 53.427 52.037 0.014 0.000 0.638 18 A CB -0.455 18.491 19.000 -0.090 0.000 0.823 18 A HN 0.607 nan 8.150 nan 0.000 0.451 19 I N 0.235 120.841 120.570 0.061 0.000 2.339 19 I HA 0.229 4.399 4.170 0.001 0.000 0.290 19 I C -1.530 174.618 176.117 0.052 0.000 0.994 19 I CA -1.724 59.629 61.300 0.089 0.000 1.191 19 I CB 2.207 40.289 38.000 0.136 0.000 1.343 19 I HN 0.142 nan 8.210 nan 0.000 0.458 20 P HA 0.095 nan 4.420 nan 0.000 0.252 20 P C 1.115 178.415 177.300 0.001 0.000 1.218 20 P CA 0.296 63.422 63.100 0.044 0.000 0.807 20 P CB 0.613 32.342 31.700 0.047 0.000 1.072 21 S N -0.245 115.412 115.700 -0.072 0.000 2.387 21 S HA -0.149 4.321 4.470 0.001 0.000 0.230 21 S C 0.818 175.135 174.600 -0.473 0.000 1.035 21 S CA 1.388 59.438 58.200 -0.249 0.000 1.014 21 S CB -0.722 62.211 63.200 -0.446 0.000 0.836 21 S HN 0.317 nan 8.310 nan 0.000 0.466 22 Y N -0.184 120.039 120.300 -0.128 0.000 2.682 22 Y HA 0.278 4.829 4.550 0.001 0.000 0.251 22 Y C 1.711 177.503 175.900 -0.180 0.000 1.172 22 Y CA -0.214 57.738 58.100 -0.247 0.000 1.186 22 Y CB 0.326 38.479 38.460 -0.512 0.000 1.216 22 Y HN 0.274 nan 8.280 nan 0.000 0.540 23 S N -1.453 114.240 115.700 -0.011 0.000 2.523 23 S HA 0.130 4.600 4.470 0.001 0.000 0.217 23 S C 0.617 175.217 174.600 0.001 0.000 0.996 23 S CA 0.301 58.444 58.200 -0.094 0.000 0.921 23 S CB -0.019 63.214 63.200 0.055 0.000 0.829 23 S HN 0.116 nan 8.310 nan 0.000 0.495 24 S N 0.167 115.903 115.700 0.059 0.000 2.486 24 S HA 0.487 4.958 4.470 0.001 0.000 0.144 24 S C -1.121 173.542 174.600 0.106 0.000 1.542 24 S CA -0.622 57.630 58.200 0.088 0.000 1.262 24 S CB -0.270 62.987 63.200 0.096 0.000 1.462 24 S HN 0.415 nan 8.310 nan 0.000 0.381 25 Y N 1.496 121.761 120.300 -0.059 0.000 2.361 25 Y HA 0.590 5.141 4.550 0.001 0.000 0.328 25 Y C 0.536 176.363 175.900 -0.121 0.000 1.044 25 Y CA 0.707 58.741 58.100 -0.110 0.000 1.085 25 Y CB 1.167 39.501 38.460 -0.211 0.000 1.194 25 Y HN 1.043 nan 8.280 nan 0.000 0.438 26 G N 2.678 111.260 108.800 -0.363 0.000 2.575 26 G HA2 -0.314 3.646 3.960 0.001 0.000 0.267 26 G HA3 -0.314 3.646 3.960 0.001 0.000 0.267 26 G C 0.743 175.539 174.900 -0.173 0.000 1.264 26 G CA -0.008 44.824 45.100 -0.446 0.000 0.935 26 G HN 0.922 nan 8.290 nan 0.000 0.568 27 c N -1.604 116.899 118.600 -0.161 0.000 2.551 27 c HA 0.350 4.921 4.570 0.001 0.000 0.277 27 c C 2.109 175.977 174.090 -0.371 0.000 1.349 27 c CA 1.498 57.703 56.329 -0.206 0.000 1.750 27 c CB -1.014 41.339 42.510 -0.261 0.000 2.058 27 c HN 0.504 nan 8.230 nan 0.000 0.518 28 Y N -1.258 119.078 120.300 0.059 0.000 2.430 28 Y HA 0.236 4.787 4.550 0.001 0.000 0.248 28 Y C 1.392 177.331 175.900 0.064 0.000 1.108 28 Y CA -0.254 57.906 58.100 0.100 0.000 1.264 28 Y CB -0.151 38.420 38.460 0.185 0.000 1.172 28 Y HN 0.100 nan 8.280 nan 0.000 0.520 29 c N 2.332 121.037 118.600 0.175 0.000 2.311 29 c HA 0.647 5.218 4.570 0.001 0.000 0.357 29 c C 1.247 175.303 174.090 -0.056 0.000 1.086 29 c CA 0.515 56.903 56.329 0.099 0.000 1.486 29 c CB -1.673 40.923 42.510 0.144 0.000 1.974 29 c HN 0.823 nan 8.230 nan 0.000 0.508 30 G N 1.659 110.301 108.800 -0.263 0.000 2.350 30 G HA2 0.029 3.990 3.960 0.001 0.000 0.085 30 G HA3 0.029 3.990 3.960 0.001 0.000 0.085 30 G C -0.532 173.880 174.900 -0.814 0.000 1.159 30 G CA -0.339 44.374 45.100 -0.644 0.000 1.146 30 G HN 0.415 nan 8.290 nan 0.000 0.449 31 W N 2.042 123.422 121.300 0.133 0.000 2.407 31 W HA 0.410 5.071 4.660 0.002 0.000 0.370 31 W C 1.436 178.005 176.519 0.084 0.000 0.928 31 W CA 0.128 57.549 57.345 0.127 0.000 2.005 31 W CB 0.709 30.238 29.460 0.115 0.000 1.171 31 W HN 0.787 nan 8.180 nan 0.000 0.572 32 G N 0.926 109.811 108.800 0.141 0.000 2.404 32 G HA2 0.067 4.027 3.960 0.001 0.000 0.214 32 G HA3 0.067 4.027 3.960 0.001 0.000 0.214 32 G C 1.396 176.290 174.900 -0.010 0.000 1.189 32 G CA 0.916 46.040 45.100 0.040 0.000 0.789 32 G HN 0.299 nan 8.290 nan 0.000 0.533 33 G N -0.286 108.465 108.800 -0.083 0.000 2.371 33 G HA2 -0.233 3.728 3.960 0.001 0.000 0.299 33 G HA3 -0.233 3.728 3.960 0.001 0.000 0.299 33 G C 0.037 174.947 174.900 0.016 0.000 1.014 33 G CA 1.097 46.252 45.100 0.092 0.000 1.097 33 G HN 0.851 nan 8.290 nan 0.000 0.512 34 K N -0.647 119.502 120.400 -0.418 0.000 2.557 34 K HA 0.621 4.942 4.320 0.001 0.000 0.257 34 K C 0.512 177.008 176.600 -0.172 0.000 0.933 34 K CA 0.266 56.484 56.287 -0.115 0.000 0.820 34 K CB 1.166 33.640 32.500 -0.043 0.000 1.330 34 K HN 1.821 nan 8.250 nan 0.000 0.432 35 G N 1.051 109.895 108.800 0.074 0.000 2.500 35 G HA2 -0.138 3.823 3.960 0.001 0.000 0.209 35 G HA3 -0.138 3.823 3.960 0.001 0.000 0.209 35 G C -1.171 173.827 174.900 0.163 0.000 1.283 35 G CA -0.540 44.606 45.100 0.076 0.000 0.960 35 G HN 0.556 nan 8.290 nan 0.000 0.528 36 T N 3.340 117.936 114.554 0.070 0.000 2.771 36 T HA 0.615 4.965 4.350 0.001 0.000 0.281 36 T C -2.311 172.382 174.700 -0.011 0.000 0.982 36 T CA -0.535 61.556 62.100 -0.014 0.000 0.978 36 T CB 1.675 70.513 68.868 -0.050 0.000 0.930 36 T HN 0.485 nan 8.240 nan 0.000 0.447 37 P HA 0.047 nan 4.420 nan 0.000 0.263 37 P C 0.696 177.894 177.300 -0.171 0.000 1.175 37 P CA -0.195 62.874 63.100 -0.051 0.000 0.761 37 P CB 0.632 32.245 31.700 -0.146 0.000 0.794 38 K N 1.914 122.122 120.400 -0.321 0.000 2.116 38 K HA 0.005 4.326 4.320 0.001 0.000 0.203 38 K C 0.741 177.058 176.600 -0.471 0.000 1.052 38 K CA 1.508 57.458 56.287 -0.562 0.000 0.952 38 K CB -0.417 31.320 32.500 -1.272 0.000 0.729 38 K HN 0.643 nan 8.250 nan 0.000 0.446 39 D N -2.504 117.688 120.400 -0.346 0.000 2.895 39 D HA 0.304 4.945 4.640 0.001 0.000 0.320 39 D C 0.746 177.023 176.300 -0.040 0.000 1.249 39 D CA -0.093 53.817 54.000 -0.150 0.000 0.997 39 D CB 0.139 40.885 40.800 -0.091 0.000 1.430 39 D HN -0.133 nan 8.370 nan 0.000 0.558 40 A N -0.219 122.613 122.820 0.020 0.000 1.883 40 A HA -0.111 4.210 4.320 0.001 0.000 0.217 40 A C 2.010 179.648 177.584 0.091 0.000 1.186 40 A CA 2.707 54.774 52.037 0.050 0.000 0.624 40 A CB -1.436 17.602 19.000 0.064 0.000 0.822 40 A HN 0.613 nan 8.150 nan 0.000 0.444 41 T N -0.318 114.299 114.554 0.104 0.000 2.746 41 T HA -0.143 4.207 4.350 0.001 0.000 0.267 41 T C 1.710 176.502 174.700 0.153 0.000 1.039 41 T CA 1.651 63.824 62.100 0.121 0.000 1.142 41 T CB -0.390 68.414 68.868 -0.107 0.000 0.866 41 T HN 0.534 nan 8.240 nan 0.000 0.444 42 D N 0.695 121.173 120.400 0.129 0.000 2.178 42 D HA -0.026 4.614 4.640 0.001 0.000 0.202 42 D C 2.351 178.748 176.300 0.162 0.000 0.974 42 D CA 0.845 54.938 54.000 0.154 0.000 0.841 42 D CB -0.036 40.773 40.800 0.015 0.000 0.953 42 D HN 0.268 nan 8.370 nan 0.000 0.478 43 R N -0.574 119.985 120.500 0.097 0.000 2.115 43 R HA -0.040 4.301 4.340 0.001 0.000 0.230 43 R C 2.542 178.928 176.300 0.143 0.000 1.111 43 R CA 0.920 57.075 56.100 0.093 0.000 0.976 43 R CB -0.448 29.873 30.300 0.035 0.000 0.870 43 R HN 0.281 nan 8.270 nan 0.000 0.445 44 c N -0.189 118.506 118.600 0.157 0.000 2.429 44 c HA -0.150 4.420 4.570 0.001 0.000 0.277 44 c C 2.888 177.065 174.090 0.146 0.000 1.262 44 c CA 0.347 56.752 56.329 0.127 0.000 1.733 44 c CB -0.790 41.853 42.510 0.222 0.000 2.010 44 c HN 0.617 nan 8.230 nan 0.000 0.483 45 c N -0.249 118.525 118.600 0.289 0.000 2.457 45 c HA -0.076 4.495 4.570 0.001 0.000 0.278 45 c C 2.411 176.606 174.090 0.175 0.000 1.309 45 c CA 0.651 57.150 56.329 0.282 0.000 1.735 45 c CB -1.633 41.080 42.510 0.337 0.000 1.992 45 c HN 0.671 nan 8.230 nan 0.000 0.493 46 F N 1.873 121.793 119.950 -0.050 0.000 2.095 46 F HA -0.147 4.380 4.527 0.001 0.000 0.298 46 F C 2.210 177.880 175.800 -0.215 0.000 1.104 46 F CA 1.698 59.489 58.000 -0.348 0.000 1.232 46 F CB -0.607 38.044 39.000 -0.582 0.000 0.987 46 F HN 0.033 nan 8.300 nan 0.000 0.475 47 V N 0.360 120.160 119.914 -0.189 0.000 2.407 47 V HA -0.320 3.800 4.120 0.001 0.000 0.248 47 V C 2.594 178.513 176.094 -0.291 0.000 1.055 47 V CA 2.266 64.403 62.300 -0.272 0.000 1.049 47 V CB -1.040 30.721 31.823 -0.104 0.000 0.662 47 V HN 0.541 nan 8.190 nan 0.000 0.455 48 H N -0.122 118.754 119.070 -0.324 0.000 2.389 48 H HA -0.158 4.399 4.556 0.001 0.000 0.299 48 H C 2.055 177.074 175.328 -0.514 0.000 1.081 48 H CA 1.796 57.574 56.048 -0.449 0.000 1.345 48 H CB 0.160 29.666 29.762 -0.427 0.000 1.393 48 H HN 0.407 nan 8.280 nan 0.000 0.520 49 D N 0.051 120.241 120.400 -0.349 0.000 2.097 49 D HA -0.122 4.519 4.640 0.001 0.000 0.197 49 D C 2.519 178.640 176.300 -0.298 0.000 0.984 49 D CA 1.055 54.889 54.000 -0.276 0.000 0.826 49 D CB -0.668 40.073 40.800 -0.098 0.000 0.973 49 D HN 0.364 nan 8.370 nan 0.000 0.460 50 c N 0.234 118.570 118.600 -0.440 0.000 2.425 50 c HA -0.125 4.446 4.570 0.001 0.000 0.277 50 c C 3.020 176.959 174.090 -0.253 0.000 1.280 50 c CA -0.022 56.080 56.329 -0.378 0.000 1.744 50 c CB -0.998 41.193 42.510 -0.531 0.000 1.989 50 c HN 0.479 nan 8.230 nan 0.000 0.491 51 c N -0.090 118.331 118.600 -0.298 0.000 2.413 51 c HA -0.146 4.425 4.570 0.001 0.000 0.276 51 c C 2.668 176.696 174.090 -0.103 0.000 1.236 51 c CA 1.060 57.252 56.329 -0.229 0.000 1.735 51 c CB -1.471 40.845 42.510 -0.322 0.000 2.031 51 c HN 0.648 nan 8.230 nan 0.000 0.474 52 Y N 1.129 121.233 120.300 -0.327 0.000 2.224 52 Y HA 0.018 4.569 4.550 0.002 0.000 0.289 52 Y C 2.716 178.522 175.900 -0.157 0.000 1.146 52 Y CA 1.354 59.302 58.100 -0.253 0.000 1.182 52 Y CB -1.534 36.767 38.460 -0.265 0.000 0.983 52 Y HN 0.443 nan 8.280 nan 0.000 0.524 53 G N -0.274 108.536 108.800 0.016 0.000 2.498 53 G HA2 -0.226 3.735 3.960 0.001 0.000 0.219 53 G HA3 -0.226 3.735 3.960 0.001 0.000 0.219 53 G C 1.382 176.263 174.900 -0.031 0.000 1.119 53 G CA 0.654 45.745 45.100 -0.015 0.000 0.766 53 G HN 0.343 nan 8.290 nan 0.000 0.552 54 N N 0.178 118.851 118.700 -0.044 0.000 2.336 54 N HA 0.099 4.839 4.740 0.001 0.000 0.189 54 N C 0.364 175.848 175.510 -0.042 0.000 1.113 54 N CA 0.190 53.212 53.050 -0.046 0.000 0.858 54 N CB 0.493 38.944 38.487 -0.059 0.000 0.970 54 N HN 0.286 nan 8.380 nan 0.000 0.471 55 L N 1.415 122.612 121.223 -0.043 0.000 2.825 55 L HA 0.401 4.742 4.340 0.001 0.000 0.236 55 L C -2.363 174.474 176.870 -0.053 0.000 1.301 55 L CA -1.500 53.307 54.840 -0.055 0.000 0.977 55 L CB 0.626 42.638 42.059 -0.079 0.000 1.300 55 L HN -0.318 nan 8.230 nan 0.000 0.486 68 P HA -0.231 nan 4.420 nan 0.000 0.216 68 P C 1.250 178.487 177.300 -0.104 0.000 1.154 68 P CA 1.297 64.151 63.100 -0.409 0.000 0.865 68 P CB 0.347 31.221 31.700 -1.377 0.000 0.789 69 K N -0.029 120.348 120.400 -0.037 0.000 2.074 69 K HA -0.154 4.166 4.320 0.001 0.000 0.209 69 K C 1.493 178.138 176.600 0.074 0.000 1.048 69 K CA 2.178 58.520 56.287 0.091 0.000 0.926 69 K CB -0.224 32.330 32.500 0.090 0.000 0.713 69 K HN 0.240 nan 8.250 nan 0.000 0.444 70 S N -1.253 114.466 115.700 0.031 0.000 2.666 70 S HA 0.126 4.596 4.470 0.001 0.000 0.239 70 S C -0.176 174.436 174.600 0.020 0.000 1.031 70 S CA -0.688 57.529 58.200 0.028 0.000 1.015 70 S CB 0.419 63.629 63.200 0.017 0.000 0.981 70 S HN 0.136 nan 8.310 nan 0.000 0.547 71 D N 2.846 123.258 120.400 0.019 0.000 2.352 71 D HA 0.230 4.871 4.640 0.001 0.000 0.245 71 D C -0.368 175.973 176.300 0.069 0.000 1.224 71 D CA -0.000 54.022 54.000 0.036 0.000 0.879 71 D CB 0.638 41.451 40.800 0.022 0.000 1.057 71 D HN 0.373 nan 8.370 nan 0.000 0.491 72 R N 3.024 123.540 120.500 0.026 0.000 2.349 72 R HA 0.346 4.687 4.340 0.001 0.000 0.299 72 R C -0.323 175.977 176.300 0.001 0.000 1.027 72 R CA -0.578 55.486 56.100 -0.061 0.000 0.958 72 R CB 1.038 31.297 30.300 -0.068 0.000 1.047 72 R HN 0.411 nan 8.270 nan 0.000 0.468 73 Y N -1.076 119.267 120.300 0.073 0.000 2.698 73 Y HA 0.619 5.169 4.550 0.001 0.000 0.332 73 Y C -0.820 175.139 175.900 0.098 0.000 1.119 73 Y CA -1.503 56.640 58.100 0.072 0.000 1.109 73 Y CB 1.134 39.638 38.460 0.072 0.000 1.308 73 Y HN 0.069 nan 8.280 nan 0.000 0.499 74 K N 1.041 121.656 120.400 0.359 0.000 2.316 74 K HA 0.395 4.716 4.320 0.001 0.000 0.251 74 K C -1.834 175.000 176.600 0.390 0.000 0.934 74 K CA -0.676 55.753 56.287 0.236 0.000 0.802 74 K CB 2.400 34.960 32.500 0.101 0.000 1.171 74 K HN 0.928 nan 8.250 nan 0.000 0.426 75 Y N -0.430 119.989 120.300 0.198 0.000 2.562 75 Y HA 0.592 5.142 4.550 0.001 0.000 0.345 75 Y C -0.969 174.987 175.900 0.094 0.000 1.045 75 Y CA -1.155 57.041 58.100 0.161 0.000 1.028 75 Y CB 1.504 40.099 38.460 0.224 0.000 1.297 75 Y HN 0.544 nan 8.280 nan 0.000 0.463 76 K N 1.733 122.233 120.400 0.167 0.000 2.409 76 K HA 0.699 5.020 4.320 0.001 0.000 0.252 76 K C -1.178 175.520 176.600 0.164 0.000 1.036 76 K CA -1.358 54.951 56.287 0.038 0.000 0.871 76 K CB 2.013 34.526 32.500 0.021 0.000 1.374 76 K HN 0.591 nan 8.250 nan 0.000 0.459 77 R N 1.133 121.687 120.500 0.090 0.000 2.265 77 R HA 0.448 4.789 4.340 0.001 0.000 0.328 77 R C -1.260 175.076 176.300 0.059 0.000 0.969 77 R CA -0.774 55.387 56.100 0.101 0.000 0.832 77 R CB 1.531 31.883 30.300 0.086 0.000 1.139 77 R HN 0.478 nan 8.270 nan 0.000 0.457 78 V N 2.947 122.895 119.914 0.056 0.000 2.577 78 V HA 0.253 4.373 4.120 0.001 0.000 0.303 78 V C 0.836 176.947 176.094 0.029 0.000 1.042 78 V CA -0.964 61.358 62.300 0.036 0.000 0.872 78 V CB 1.620 33.463 31.823 0.033 0.000 0.998 78 V HN 0.976 nan 8.190 nan 0.000 0.423 79 N N 3.138 121.851 118.700 0.022 0.000 2.725 79 N HA -0.247 4.494 4.740 0.001 0.000 0.249 79 N C 1.133 176.654 175.510 0.019 0.000 1.103 79 N CA 0.932 53.992 53.050 0.017 0.000 0.707 79 N CB -0.568 37.927 38.487 0.013 0.000 1.043 79 N HN 1.580 nan 8.380 nan 0.000 0.553 80 G N -2.035 106.779 108.800 0.025 0.000 2.234 80 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 80 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 80 G C 0.138 175.057 174.900 0.032 0.000 0.987 80 G CA 0.730 45.846 45.100 0.027 0.000 0.625 80 G HN 1.050 nan 8.290 nan 0.000 0.532 81 A N -0.244 122.596 122.820 0.032 0.000 2.294 81 A HA 0.822 5.142 4.320 0.001 0.000 0.330 81 A C 0.325 177.942 177.584 0.055 0.000 1.133 81 A CA -0.633 51.422 52.037 0.030 0.000 0.836 81 A CB 0.800 19.808 19.000 0.014 0.000 1.190 81 A HN 0.691 nan 8.150 nan 0.000 0.492 82 I N 1.219 121.815 120.570 0.044 0.000 2.496 82 I HA 0.234 4.404 4.170 0.001 0.000 0.285 82 I C -0.663 175.493 176.117 0.066 0.000 1.080 82 I CA 0.057 61.402 61.300 0.075 0.000 1.404 82 I CB 1.055 39.028 38.000 -0.044 0.000 1.403 82 I HN 0.219 nan 8.210 nan 0.000 0.539 83 V N 6.294 126.290 119.914 0.137 0.000 2.444 83 V HA 0.197 4.318 4.120 0.001 0.000 0.294 83 V C -0.322 175.853 176.094 0.134 0.000 1.022 83 V CA -0.663 61.694 62.300 0.095 0.000 0.850 83 V CB 1.559 33.430 31.823 0.080 0.000 0.992 83 V HN 0.804 nan 8.190 nan 0.000 0.426 84 c N 4.848 123.484 118.600 0.061 0.000 2.442 84 c HA 0.301 4.871 4.570 0.001 0.000 0.362 84 c C 0.970 175.094 174.090 0.056 0.000 1.242 84 c CA -0.695 55.666 56.329 0.052 0.000 1.741 84 c CB -1.194 41.274 42.510 -0.070 0.000 2.378 84 c HN 0.841 nan 8.230 nan 0.000 0.549 85 E N 2.399 122.660 120.200 0.102 0.000 2.415 85 E HA 0.062 4.412 4.350 0.001 0.000 0.262 85 E C 0.533 177.163 176.600 0.049 0.000 1.038 85 E CA -0.043 56.400 56.400 0.073 0.000 0.921 85 E CB 0.627 30.378 29.700 0.086 0.000 0.950 85 E HN 0.451 nan 8.360 nan 0.000 0.438 89 T N -1.387 113.179 114.554 0.021 0.000 2.813 89 T HA 0.405 4.756 4.350 0.001 0.000 0.297 89 T C 1.719 176.416 174.700 -0.004 0.000 1.036 89 T CA 1.146 63.251 62.100 0.008 0.000 1.044 89 T CB 1.344 70.219 68.868 0.011 0.000 0.993 89 T HN 1.279 nan 8.240 nan 0.000 0.535 90 S N -0.175 115.517 115.700 -0.013 0.000 2.370 90 S HA -0.153 4.317 4.470 0.001 0.000 0.226 90 S C 2.118 176.697 174.600 -0.035 0.000 1.033 90 S CA 1.468 59.653 58.200 -0.025 0.000 1.011 90 S CB -1.053 62.132 63.200 -0.024 0.000 0.852 90 S HN 0.804 nan 8.310 nan 0.000 0.457 91 c N 1.359 119.943 118.600 -0.028 0.000 2.440 91 c HA 0.035 4.605 4.570 0.001 0.000 0.278 91 c C 2.571 176.642 174.090 -0.033 0.000 1.295 91 c CA 0.819 57.126 56.329 -0.037 0.000 1.738 91 c CB -1.370 41.123 42.510 -0.028 0.000 1.987 91 c HN 0.696 nan 8.230 nan 0.000 0.492 92 E N 0.816 121.016 120.200 0.000 0.000 2.106 92 E HA -0.154 4.197 4.350 0.001 0.000 0.192 92 E C 1.730 178.277 176.600 -0.089 0.000 0.984 92 E CA 1.110 57.531 56.400 0.035 0.000 0.806 92 E CB -0.294 29.469 29.700 0.105 0.000 0.750 92 E HN 0.709 nan 8.360 nan 0.000 0.458 93 N N 0.789 119.444 118.700 -0.076 0.000 2.039 93 N HA -0.145 4.596 4.740 0.001 0.000 0.193 93 N C 1.925 177.340 175.510 -0.158 0.000 1.044 93 N CA 0.951 53.935 53.050 -0.110 0.000 0.847 93 N CB -0.068 38.380 38.487 -0.065 0.000 1.030 93 N HN 0.020 nan 8.380 nan 0.000 0.422 94 R N 0.646 121.074 120.500 -0.120 0.000 2.096 94 R HA -0.003 4.338 4.340 0.001 0.000 0.235 94 R C 2.149 178.366 176.300 -0.138 0.000 1.127 94 R CA 0.868 56.898 56.100 -0.117 0.000 0.968 94 R CB -0.269 29.981 30.300 -0.084 0.000 0.861 94 R HN 0.310 nan 8.270 nan 0.000 0.440 95 I N -0.112 120.367 120.570 -0.152 0.000 2.315 95 I HA -0.314 3.857 4.170 0.001 0.000 0.248 95 I C 2.693 178.646 176.117 -0.274 0.000 1.117 95 I CA 0.777 62.005 61.300 -0.121 0.000 1.404 95 I CB -0.302 37.650 38.000 -0.079 0.000 1.071 95 I HN 0.322 nan 8.210 nan 0.000 0.419 96 c N 1.219 119.442 118.600 -0.629 0.000 2.429 96 c HA -0.137 4.434 4.570 0.001 0.000 0.277 96 c C 2.779 176.611 174.090 -0.430 0.000 1.262 96 c CA 1.046 56.801 56.329 -0.957 0.000 1.733 96 c CB -0.878 40.990 42.510 -1.071 0.000 2.010 96 c HN 0.429 nan 8.230 nan 0.000 0.483 97 E N -0.166 119.859 120.200 -0.291 0.000 2.150 97 E HA -0.138 4.212 4.350 0.001 0.000 0.193 97 E C 2.263 178.750 176.600 -0.188 0.000 0.985 97 E CA 1.327 57.606 56.400 -0.200 0.000 0.814 97 E CB -0.612 28.998 29.700 -0.151 0.000 0.752 97 E HN 0.761 nan 8.360 nan 0.000 0.466 98 c N 1.255 119.747 118.600 -0.181 0.000 2.446 98 c HA -0.103 4.468 4.570 0.001 0.000 0.277 98 c C 2.232 176.202 174.090 -0.200 0.000 1.275 98 c CA 0.553 56.767 56.329 -0.192 0.000 1.727 98 c CB -0.663 41.731 42.510 -0.193 0.000 2.010 98 c HN 0.388 nan 8.230 nan 0.000 0.486 99 D N 0.632 120.890 120.400 -0.237 0.000 2.117 99 D HA -0.126 4.515 4.640 0.001 0.000 0.198 99 D C 2.140 178.289 176.300 -0.250 0.000 0.982 99 D CA 1.039 54.779 54.000 -0.433 0.000 0.828 99 D CB -0.489 40.160 40.800 -0.251 0.000 0.967 99 D HN 0.533 nan 8.370 nan 0.000 0.464 100 K N 0.820 121.093 120.400 -0.211 0.000 2.026 100 K HA -0.120 4.200 4.320 0.001 0.000 0.208 100 K C 2.026 178.512 176.600 -0.190 0.000 1.048 100 K CA 1.403 57.576 56.287 -0.190 0.000 0.929 100 K CB -0.084 32.304 32.500 -0.187 0.000 0.713 100 K HN 0.023 nan 8.250 nan 0.000 0.439 101 A N 1.021 123.724 122.820 -0.195 0.000 1.908 101 A HA -0.121 4.199 4.320 0.001 0.000 0.218 101 A C 2.326 179.747 177.584 -0.273 0.000 1.181 101 A CA 1.974 53.895 52.037 -0.193 0.000 0.627 101 A CB -0.797 18.102 19.000 -0.168 0.000 0.818 101 A HN 0.528 nan 8.150 nan 0.000 0.445 102 A N -0.237 122.369 122.820 -0.357 0.000 1.873 102 A HA 0.211 4.532 4.320 0.001 0.000 0.215 102 A C 2.516 179.508 177.584 -0.987 0.000 1.186 102 A CA 1.974 53.617 52.037 -0.656 0.000 0.616 102 A CB -1.031 17.542 19.000 -0.710 0.000 0.823 102 A HN 1.054 nan 8.150 nan 0.000 0.442 103 A N -0.046 122.458 122.820 -0.525 0.000 1.902 103 A HA -0.081 4.240 4.320 0.001 0.000 0.217 103 A C 2.112 179.544 177.584 -0.254 0.000 1.181 103 A CA 1.555 53.370 52.037 -0.370 0.000 0.623 103 A CB -0.605 18.327 19.000 -0.113 0.000 0.818 103 A HN 0.506 nan 8.150 nan 0.000 0.443 104 I N -1.129 119.313 120.570 -0.213 0.000 2.252 104 I HA -0.266 3.905 4.170 0.001 0.000 0.245 104 I C 2.666 178.716 176.117 -0.112 0.000 1.102 104 I CA 1.056 62.281 61.300 -0.125 0.000 1.385 104 I CB -0.500 37.435 38.000 -0.108 0.000 1.064 104 I HN 0.533 nan 8.210 nan 0.000 0.414 105 c N 1.093 119.579 118.600 -0.191 0.000 2.413 105 c HA -0.230 4.340 4.570 0.001 0.000 0.276 105 c C 2.839 176.941 174.090 0.020 0.000 1.248 105 c CA 0.826 57.084 56.329 -0.119 0.000 1.742 105 c CB -1.056 41.337 42.510 -0.196 0.000 2.017 105 c HN 0.418 nan 8.230 nan 0.000 0.481 106 F N 1.228 121.108 119.950 -0.116 0.000 2.095 106 F HA -0.059 4.468 4.527 0.001 0.000 0.298 106 F C 2.591 178.360 175.800 -0.053 0.000 1.104 106 F CA 1.851 59.771 58.000 -0.133 0.000 1.232 106 F CB -1.465 37.279 39.000 -0.427 0.000 0.987 106 F HN 0.299 nan 8.300 nan 0.000 0.475 107 R N 0.542 121.115 120.500 0.123 0.000 2.083 107 R HA -0.207 4.134 4.340 0.001 0.000 0.237 107 R C 2.106 178.442 176.300 0.060 0.000 1.137 107 R CA 1.875 58.014 56.100 0.066 0.000 0.951 107 R CB -0.412 29.901 30.300 0.022 0.000 0.851 107 R HN 0.355 nan 8.270 nan 0.000 0.434 108 Q N -0.393 119.434 119.800 0.045 0.000 2.297 108 Q HA -0.094 4.247 4.340 0.001 0.000 0.208 108 Q C 0.655 176.691 176.000 0.060 0.000 0.981 108 Q CA 1.088 56.914 55.803 0.038 0.000 0.876 108 Q CB 0.086 28.835 28.738 0.018 0.000 0.921 108 Q HN 0.427 nan 8.270 nan 0.000 0.446 109 N N -0.195 118.562 118.700 0.096 0.000 2.234 109 N HA 0.123 4.864 4.740 0.001 0.000 0.227 109 N C 0.930 176.523 175.510 0.139 0.000 1.151 109 N CA 0.053 53.171 53.050 0.113 0.000 0.865 109 N CB 0.604 39.169 38.487 0.131 0.000 1.066 109 N HN 0.225 nan 8.380 nan 0.000 0.515 110 L N 0.934 122.227 121.223 0.117 0.000 2.187 110 L HA -0.204 4.136 4.340 0.001 0.000 0.213 110 L C 1.659 178.596 176.870 0.111 0.000 1.100 110 L CA 1.209 56.111 54.840 0.104 0.000 0.765 110 L CB -0.370 41.714 42.059 0.042 0.000 0.904 110 L HN 0.269 nan 8.230 nan 0.000 0.437 111 N N -1.262 117.493 118.700 0.091 0.000 2.381 111 N HA -0.162 4.578 4.740 0.001 0.000 0.182 111 N C 1.237 176.808 175.510 0.102 0.000 1.025 111 N CA 1.470 54.568 53.050 0.080 0.000 0.888 111 N CB -0.421 38.102 38.487 0.059 0.000 0.965 111 N HN 0.320 nan 8.380 nan 0.000 0.438 112 T N -5.347 109.285 114.554 0.131 0.000 3.084 112 T HA 0.097 4.447 4.350 0.001 0.000 0.270 112 T C -0.214 174.605 174.700 0.198 0.000 1.008 112 T CA -0.756 61.428 62.100 0.139 0.000 0.900 112 T CB -0.722 68.213 68.868 0.113 0.000 1.084 112 T HN 0.219 nan 8.240 nan 0.000 0.538 113 Y N 4.020 124.370 120.300 0.083 0.000 2.496 113 Y HA 0.459 5.009 4.550 0.001 0.000 0.334 113 Y C 0.028 176.017 175.900 0.148 0.000 1.080 113 Y CA -0.757 57.399 58.100 0.094 0.000 1.355 113 Y CB 0.355 38.783 38.460 -0.054 0.000 1.193 113 Y HN 0.360 nan 8.280 nan 0.000 0.523 114 S N 4.435 120.189 115.700 0.091 0.000 2.536 114 S HA 0.404 4.875 4.470 0.001 0.000 0.287 114 S C 0.084 174.638 174.600 -0.077 0.000 1.101 114 S CA -1.169 57.065 58.200 0.057 0.000 0.950 114 S CB 2.011 65.203 63.200 -0.014 0.000 1.056 114 S HN 0.747 nan 8.310 nan 0.000 0.481 115 K N 1.185 121.580 120.400 -0.007 0.000 2.442 115 K HA -0.059 4.261 4.320 0.001 0.000 0.198 115 K C 1.842 178.331 176.600 -0.185 0.000 1.044 115 K CA 0.668 56.930 56.287 -0.042 0.000 0.948 115 K CB -0.100 32.411 32.500 0.018 0.000 0.762 115 K HN 0.671 nan 8.250 nan 0.000 0.472 116 K N 0.550 120.769 120.400 -0.301 0.000 2.152 116 K HA -0.177 4.143 4.320 0.001 0.000 0.206 116 K C 0.706 176.962 176.600 -0.573 0.000 1.048 116 K CA 1.417 57.430 56.287 -0.457 0.000 0.933 116 K CB 0.037 32.145 32.500 -0.653 0.000 0.721 116 K HN 0.170 nan 8.250 nan 0.000 0.447 117 Y N 0.228 120.245 120.300 -0.471 0.000 2.468 117 Y HA 0.255 4.805 4.550 0.001 0.000 0.268 117 Y C 0.453 175.939 175.900 -0.688 0.000 1.177 117 Y CA -0.168 57.493 58.100 -0.732 0.000 1.265 117 Y CB 0.059 37.720 38.460 -1.331 0.000 1.103 117 Y HN -0.059 nan 8.280 nan 0.000 0.522 118 M N 0.254 119.675 119.600 -0.299 0.000 2.250 118 M HA 0.165 4.646 4.480 0.001 0.000 0.344 118 M C 0.434 176.717 176.300 -0.028 0.000 1.150 118 M CA -0.148 55.084 55.300 -0.113 0.000 1.147 118 M CB 0.741 33.332 32.600 -0.015 0.000 1.498 118 M HN 0.138 nan 8.290 nan 0.000 0.461 119 L N 1.820 123.053 121.223 0.016 0.000 3.677 119 L HA -0.267 4.073 4.340 0.001 0.000 0.464 119 L C -0.799 176.082 176.870 0.018 0.000 1.278 119 L CA 0.064 54.918 54.840 0.024 0.000 0.806 119 L CB -2.057 40.008 42.059 0.010 0.000 1.610 119 L HN 0.591 nan 8.230 nan 0.000 0.867 120 Y N 1.954 122.183 120.300 -0.118 0.000 2.402 120 Y HA 0.336 4.886 4.550 0.001 0.000 0.333 120 Y C -1.279 174.503 175.900 -0.196 0.000 1.076 120 Y CA -2.206 55.803 58.100 -0.152 0.000 1.299 120 Y CB 0.704 39.080 38.460 -0.140 0.000 1.197 120 Y HN 0.027 nan 8.280 nan 0.000 0.517 121 P HA -0.078 nan 4.420 nan 0.000 0.262 121 P C -0.148 176.692 177.300 -0.767 0.000 1.182 121 P CA 0.187 62.772 63.100 -0.858 0.000 0.761 121 P CB 0.464 31.320 31.700 -1.407 0.000 0.795 125 L N 0.892 121.879 121.223 -0.393 0.000 2.592 125 L HA 0.300 4.640 4.340 0.001 0.000 0.227 125 L C -0.290 176.587 176.870 0.011 0.000 1.127 125 L CA 0.326 55.035 54.840 -0.218 0.000 0.884 125 L CB 0.440 42.152 42.059 -0.579 0.000 1.065 125 L HN 0.341 nan 8.230 nan 0.000 0.457 126 c N 0.895 119.488 118.600 -0.011 0.000 2.437 126 c HA 0.427 4.998 4.570 0.001 0.000 0.307 126 c C 0.065 174.164 174.090 0.014 0.000 1.093 126 c CA -1.073 55.267 56.329 0.017 0.000 1.463 126 c CB 0.047 42.543 42.510 -0.024 0.000 1.926 126 c HN 0.228 nan 8.230 nan 0.000 0.420 127 K N 1.620 122.041 120.400 0.035 0.000 2.426 127 K HA 0.811 5.132 4.320 0.001 0.000 0.251 127 K C 0.056 176.684 176.600 0.047 0.000 0.941 127 K CA -0.235 56.077 56.287 0.043 0.000 0.808 127 K CB 2.345 34.876 32.500 0.052 0.000 1.265 127 K HN 0.946 nan 8.250 nan 0.000 0.432 128 G N 1.443 110.275 108.800 0.052 0.000 2.661 128 G HA2 -0.131 3.830 3.960 0.001 0.000 0.685 128 G HA3 -0.131 3.830 3.960 0.001 0.000 0.685 128 G C -1.385 173.565 174.900 0.083 0.000 1.298 128 G CA -0.568 44.567 45.100 0.058 0.000 0.855 128 G HN 0.776 nan 8.290 nan 0.000 0.560 129 E N -0.981 119.272 120.200 0.089 0.000 2.314 129 E HA 0.677 5.028 4.350 0.001 0.000 0.272 129 E C -0.609 176.064 176.600 0.120 0.000 0.884 129 E CA -1.278 55.201 56.400 0.131 0.000 0.753 129 E CB 1.679 31.454 29.700 0.124 0.000 1.213 129 E HN 0.778 nan 8.360 nan 0.000 0.432 130 L N 3.249 124.574 121.223 0.170 0.000 2.295 130 L HA 0.495 4.836 4.340 0.001 0.000 0.281 130 L C 0.381 177.383 176.870 0.219 0.000 1.018 130 L CA -1.274 53.655 54.840 0.148 0.000 0.841 130 L CB 0.732 42.824 42.059 0.055 0.000 1.218 130 L HN 0.493 nan 8.230 nan 0.000 0.424 133 c N 0.000 118.626 118.600 0.044 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 133 c CB 0.000 42.438 42.510 -0.120 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568