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 1txx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCVWCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 0.000 174.589 174.600 -0.019 0.000 1.055 1 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 2 D N 1.858 122.250 120.400 -0.013 0.000 2.312 2 D HA 0.161 4.806 4.640 0.007 0.000 0.211 2 D C 1.057 177.355 176.300 -0.003 0.000 0.964 2 D CA 0.871 54.867 54.000 -0.006 0.000 0.877 2 D CB 0.085 40.882 40.800 -0.005 0.000 0.924 2 D HN 0.382 nan 8.370 nan 0.000 0.515 3 K N -0.073 120.324 120.400 -0.005 0.000 2.593 3 K HA 0.229 4.553 4.320 0.007 0.000 0.208 3 K C -0.706 175.891 176.600 -0.004 0.000 1.051 3 K CA -0.110 56.177 56.287 -0.001 0.000 1.111 3 K CB 1.044 33.547 32.500 0.005 0.000 0.849 3 K HN 0.028 nan 8.250 nan 0.000 0.479 4 I N 1.370 121.936 120.570 -0.008 0.000 2.569 4 I HA 0.355 4.529 4.170 0.007 0.000 0.296 4 I C -0.398 175.724 176.117 0.008 0.000 1.028 4 I CA -1.048 60.246 61.300 -0.010 0.000 1.082 4 I CB 1.680 39.663 38.000 -0.028 0.000 1.264 4 I HN -0.077 nan 8.210 nan 0.000 0.429 5 I N 4.432 125.006 120.570 0.006 0.000 2.336 5 I HA 0.188 4.362 4.170 0.007 0.000 0.292 5 I C -0.064 176.092 176.117 0.066 0.000 0.991 5 I CA -0.478 60.831 61.300 0.015 0.000 1.227 5 I CB 0.914 38.895 38.000 -0.031 0.000 1.366 5 I HN 0.561 nan 8.210 nan 0.000 0.466 6 H N 7.145 126.215 119.070 -0.001 0.000 2.594 6 H HA 0.625 5.183 4.556 0.003 0.000 0.304 6 H C -1.311 174.029 175.328 0.020 0.000 1.068 6 H CA -0.300 55.766 56.048 0.030 0.000 1.308 6 H CB 0.750 30.541 29.762 0.048 0.000 1.409 6 H HN 0.453 nan 8.280 nan 0.000 0.460 7 L N 3.958 125.122 121.223 -0.099 0.000 2.358 7 L HA 0.584 4.928 4.340 0.007 0.000 0.268 7 L C 0.592 177.370 176.870 -0.153 0.000 1.032 7 L CA -0.809 53.930 54.840 -0.168 0.000 0.805 7 L CB 1.920 43.968 42.059 -0.018 0.000 1.253 7 L HN 0.846 nan 8.230 nan 0.000 0.452 8 T N -4.719 109.777 114.554 -0.098 0.000 2.887 8 T HA 0.276 4.630 4.350 0.007 0.000 0.292 8 T C 0.289 175.028 174.700 0.064 0.000 1.087 8 T CA -0.764 61.326 62.100 -0.017 0.000 1.009 8 T CB 1.647 70.477 68.868 -0.064 0.000 1.203 8 T HN 0.516 nan 8.240 nan 0.000 0.518 9 D N 0.583 121.016 120.400 0.056 0.000 2.221 9 D HA -0.089 4.556 4.640 0.007 0.000 0.204 9 D C 1.063 177.415 176.300 0.086 0.000 0.982 9 D CA 1.343 55.379 54.000 0.061 0.000 0.857 9 D CB -0.018 40.796 40.800 0.024 0.000 0.934 9 D HN 0.611 nan 8.370 nan 0.000 0.475 10 D N 0.210 120.643 120.400 0.054 0.000 2.077 10 D HA -0.101 4.543 4.640 0.007 0.000 0.196 10 D C 2.077 178.408 176.300 0.052 0.000 0.986 10 D CA 1.562 55.588 54.000 0.043 0.000 0.829 10 D CB -0.128 40.681 40.800 0.015 0.000 0.983 10 D HN 0.091 nan 8.370 nan 0.000 0.453 11 S N -0.493 115.221 115.700 0.023 0.000 2.547 11 S HA -0.101 4.373 4.470 0.007 0.000 0.235 11 S C 1.746 176.340 174.600 -0.010 0.000 0.980 11 S CA -0.037 58.154 58.200 -0.016 0.000 0.941 11 S CB -0.614 62.539 63.200 -0.078 0.000 0.763 11 S HN 0.225 nan 8.310 nan 0.000 0.532 12 F N 2.822 122.728 119.950 -0.074 0.000 2.134 12 F HA -0.113 4.418 4.527 0.005 0.000 0.299 12 F C 2.061 177.802 175.800 -0.098 0.000 1.097 12 F CA 1.761 59.708 58.000 -0.089 0.000 1.264 12 F CB -0.502 38.476 39.000 -0.037 0.000 1.001 12 F HN 0.224 nan 8.300 nan 0.000 0.479 13 D N -1.090 119.381 120.400 0.119 0.000 2.104 13 D HA -0.175 4.469 4.640 0.007 0.000 0.194 13 D C 2.100 178.362 176.300 -0.064 0.000 0.994 13 D CA 2.090 56.122 54.000 0.053 0.000 0.830 13 D CB -0.139 40.711 40.800 0.082 0.000 0.959 13 D HN 0.238 nan 8.370 nan 0.000 0.452 14 T N -0.049 114.464 114.554 -0.069 0.000 2.668 14 T HA -0.107 4.248 4.350 0.007 0.000 0.258 14 T C 1.182 175.797 174.700 -0.142 0.000 1.051 14 T CA 1.382 63.431 62.100 -0.085 0.000 1.155 14 T CB -0.395 68.434 68.868 -0.064 0.000 0.864 14 T HN 0.157 nan 8.240 nan 0.000 0.413 15 D N 0.516 120.804 120.400 -0.186 0.000 2.264 15 D HA -0.002 4.643 4.640 0.007 0.000 0.208 15 D C 1.850 177.947 176.300 -0.338 0.000 0.966 15 D CA 0.565 54.428 54.000 -0.228 0.000 0.864 15 D CB -0.022 40.653 40.800 -0.208 0.000 0.933 15 D HN 0.284 nan 8.370 nan 0.000 0.499 16 V N -0.022 119.586 119.914 -0.510 0.000 3.097 16 V HA 0.019 4.143 4.120 0.007 0.000 0.223 16 V C 2.443 178.241 176.094 -0.494 0.000 1.199 16 V CA -0.026 61.861 62.300 -0.688 0.000 1.260 16 V CB -0.393 30.554 31.823 -1.460 0.000 1.155 16 V HN 0.013 nan 8.190 nan 0.000 0.509 17 L N 0.047 121.003 121.223 -0.445 0.000 2.042 17 L HA -0.178 4.166 4.340 0.007 0.000 0.210 17 L C 2.308 179.125 176.870 -0.089 0.000 1.076 17 L CA 1.696 56.427 54.840 -0.181 0.000 0.749 17 L CB -0.730 41.316 42.059 -0.022 0.000 0.893 17 L HN 0.291 nan 8.230 nan 0.000 0.432 18 K N 0.377 120.720 120.400 -0.095 0.000 2.361 18 K HA 0.224 4.548 4.320 0.007 0.000 0.196 18 K C 0.812 177.375 176.600 -0.062 0.000 1.039 18 K CA 0.224 56.479 56.287 -0.054 0.000 1.001 18 K CB -0.129 32.345 32.500 -0.043 0.000 0.795 18 K HN 0.231 nan 8.250 nan 0.000 0.495 19 A N 2.176 124.935 122.820 -0.101 0.000 2.555 19 A HA 0.035 4.360 4.320 0.007 0.000 0.233 19 A C -0.202 177.352 177.584 -0.051 0.000 1.060 19 A CA 0.208 52.191 52.037 -0.090 0.000 0.759 19 A CB -0.220 18.700 19.000 -0.134 0.000 0.995 19 A HN 0.415 nan 8.150 nan 0.000 0.506 20 D N 0.328 120.705 120.400 -0.038 0.000 2.217 20 D HA 0.577 5.222 4.640 0.007 0.000 0.243 20 D C 0.226 176.517 176.300 -0.015 0.000 1.054 20 D CA 0.553 54.541 54.000 -0.019 0.000 0.838 20 D CB 1.091 41.883 40.800 -0.012 0.000 1.162 20 D HN 1.562 nan 8.370 nan 0.000 0.472 21 G N 0.927 109.725 108.800 -0.003 0.000 2.663 21 G HA2 0.422 4.386 3.960 0.007 0.000 0.686 21 G HA3 0.422 4.386 3.960 0.007 0.000 0.686 21 G C -0.214 174.692 174.900 0.010 0.000 1.288 21 G CA -0.548 44.554 45.100 0.004 0.000 0.836 21 G HN 1.150 nan 8.290 nan 0.000 0.584 22 A N 0.326 123.156 122.820 0.018 0.000 2.488 22 A HA 0.563 4.887 4.320 0.007 0.000 0.249 22 A C 0.581 178.179 177.584 0.023 0.000 1.083 22 A CA 0.232 52.284 52.037 0.026 0.000 0.768 22 A CB -0.078 18.933 19.000 0.018 0.000 1.017 22 A HN 1.214 nan 8.150 nan 0.000 0.496 23 I N 3.707 124.308 120.570 0.051 0.000 2.410 23 I HA 0.235 4.409 4.170 0.007 0.000 0.286 23 I C -0.640 175.537 176.117 0.099 0.000 1.009 23 I CA -0.486 60.835 61.300 0.035 0.000 1.111 23 I CB 1.226 39.204 38.000 -0.038 0.000 1.262 23 I HN 0.585 nan 8.210 nan 0.000 0.443 24 L N 8.373 129.630 121.223 0.058 0.000 2.255 24 L HA 0.465 4.809 4.340 0.007 0.000 0.289 24 L C -0.560 176.359 176.870 0.082 0.000 1.046 24 L CA -0.108 54.784 54.840 0.087 0.000 0.816 24 L CB 1.142 43.224 42.059 0.039 0.000 1.197 24 L HN 0.329 nan 8.230 nan 0.000 0.427 25 V N 3.954 123.963 119.914 0.159 0.000 2.435 25 V HA 0.357 4.481 4.120 0.007 0.000 0.290 25 V C -0.555 175.607 176.094 0.112 0.000 1.030 25 V CA -0.692 61.661 62.300 0.089 0.000 0.881 25 V CB 1.626 33.494 31.823 0.074 0.000 0.983 25 V HN 0.692 nan 8.190 nan 0.000 0.445 26 D N 3.609 124.029 120.400 0.034 0.000 2.412 26 D HA 0.345 4.989 4.640 0.007 0.000 0.224 26 D C -0.862 175.542 176.300 0.174 0.000 1.093 26 D CA -0.266 53.803 54.000 0.114 0.000 0.850 26 D CB 0.476 41.293 40.800 0.028 0.000 1.046 26 D HN 0.264 nan 8.370 nan 0.000 0.507 27 F N 5.297 125.413 119.950 0.277 0.000 2.404 27 F HA 0.389 4.921 4.527 0.009 0.000 0.358 27 F C 0.255 176.258 175.800 0.339 0.000 1.120 27 F CA -0.389 57.777 58.000 0.277 0.000 1.144 27 F CB 0.492 39.595 39.000 0.172 0.000 1.133 27 F HN 0.321 nan 8.300 nan 0.000 0.495 28 W N 2.552 123.954 121.300 0.170 0.000 3.098 28 W HA 0.901 5.564 4.660 0.004 0.000 0.367 28 W C -1.853 174.720 176.519 0.090 0.000 1.163 28 W CA -1.788 55.630 57.345 0.122 0.000 1.113 28 W CB 1.136 30.638 29.460 0.070 0.000 1.501 28 W HN 0.600 nan 8.180 nan 0.000 0.598 29 A N 0.015 122.838 122.820 0.006 0.000 2.569 29 A HA 0.431 4.756 4.320 0.007 0.000 0.290 29 A C 0.526 178.041 177.584 -0.115 0.000 1.136 29 A CA -0.093 51.766 52.037 -0.296 0.000 0.710 29 A CB 1.937 20.875 19.000 -0.103 0.000 1.303 29 A HN 0.784 nan 8.150 nan 0.000 0.413 30 E N -0.109 119.897 120.200 -0.324 0.000 2.023 30 E HA -0.173 4.181 4.350 0.007 0.000 0.196 30 E C 0.229 176.585 176.600 -0.406 0.000 1.003 30 E CA 2.229 58.388 56.400 -0.401 0.000 0.809 30 E CB -0.079 29.222 29.700 -0.664 0.000 0.755 30 E HN 0.716 nan 8.360 nan 0.000 0.449 31 W N -0.193 121.145 121.300 0.063 0.000 3.213 31 W HA 0.265 4.930 4.660 0.008 0.000 0.430 31 W C -0.421 176.138 176.519 0.068 0.000 0.975 31 W CA -0.996 56.383 57.345 0.057 0.000 2.015 31 W CB 0.404 29.880 29.460 0.027 0.000 1.047 31 W HN 0.038 nan 8.180 nan 0.000 0.797 32 C N 1.070 120.515 119.300 0.242 0.000 2.239 32 C HA 0.320 4.784 4.460 0.007 0.000 0.323 32 C C 1.887 176.980 174.990 0.172 0.000 1.205 32 C CA -0.602 58.549 59.018 0.221 0.000 1.584 32 C CB -0.260 27.630 27.740 0.249 0.000 2.201 32 C HN 0.353 nan 8.230 nan 0.000 0.475 33 V N 6.796 126.761 119.914 0.084 0.000 2.407 33 V HA -0.136 3.989 4.120 0.007 0.000 0.248 33 V C 1.683 177.744 176.094 -0.056 0.000 1.055 33 V CA 2.147 64.418 62.300 -0.049 0.000 1.049 33 V CB -0.412 31.294 31.823 -0.194 0.000 0.662 33 V HN 1.030 nan 8.190 nan 0.000 0.455 34 W N -0.969 120.372 121.300 0.069 0.000 2.402 34 W HA -0.129 4.535 4.660 0.006 0.000 0.286 34 W C 2.680 179.224 176.519 0.042 0.000 1.221 34 W CA 0.942 58.316 57.345 0.047 0.000 1.257 34 W CB -0.450 29.037 29.460 0.046 0.000 1.120 34 W HN 0.306 nan 8.180 nan 0.000 0.551 35 C N 0.066 119.548 119.300 0.303 0.000 2.429 35 C HA -0.185 4.279 4.460 0.007 0.000 0.277 35 C C 2.361 177.395 174.990 0.073 0.000 1.262 35 C CA 1.081 60.231 59.018 0.219 0.000 1.733 35 C CB -1.107 26.848 27.740 0.357 0.000 2.010 35 C HN 0.280 nan 8.230 nan 0.000 0.483 36 K N 0.165 120.604 120.400 0.065 0.000 2.211 36 K HA -0.045 4.279 4.320 0.007 0.000 0.203 36 K C 1.789 178.385 176.600 -0.007 0.000 1.050 36 K CA 1.064 57.341 56.287 -0.017 0.000 0.945 36 K CB -0.217 32.275 32.500 -0.014 0.000 0.732 36 K HN 0.320 nan 8.250 nan 0.000 0.451 37 M N 0.304 119.942 119.600 0.063 0.000 2.419 37 M HA 0.069 4.553 4.480 0.007 0.000 0.264 37 M C 1.409 177.763 176.300 0.091 0.000 1.082 37 M CA 1.095 56.451 55.300 0.093 0.000 1.119 37 M CB 0.179 32.914 32.600 0.224 0.000 1.398 37 M HN 0.202 nan 8.290 nan 0.000 0.453 38 I N -3.920 116.693 120.570 0.071 0.000 3.860 38 I HA 0.304 4.478 4.170 0.007 0.000 0.319 38 I C 1.995 178.084 176.117 -0.047 0.000 1.279 38 I CA 0.411 61.724 61.300 0.022 0.000 1.220 38 I CB -0.761 37.250 38.000 0.018 0.000 1.027 38 I HN 0.030 nan 8.210 nan 0.000 0.428 39 A N 2.806 125.571 122.820 -0.093 0.000 1.917 39 A HA -0.070 4.254 4.320 0.007 0.000 0.219 39 A C 0.218 177.741 177.584 -0.102 0.000 1.182 39 A CA 1.926 53.870 52.037 -0.156 0.000 0.633 39 A CB -1.879 16.991 19.000 -0.217 0.000 0.819 39 A HN 0.397 nan 8.150 nan 0.000 0.448 40 P HA -0.031 nan 4.420 nan 0.000 0.218 40 P C 1.141 178.427 177.300 -0.024 0.000 1.152 40 P CA 0.654 63.730 63.100 -0.040 0.000 0.826 40 P CB -0.160 31.527 31.700 -0.022 0.000 0.790 41 I N -0.517 120.043 120.570 -0.017 0.000 2.226 41 I HA -0.182 3.993 4.170 0.007 0.000 0.245 41 I C 2.522 178.632 176.117 -0.010 0.000 1.100 41 I CA 1.296 62.594 61.300 -0.004 0.000 1.374 41 I CB -1.339 36.662 38.000 0.001 0.000 1.057 41 I HN -0.164 nan 8.210 nan 0.000 0.413 42 L N -0.174 121.028 121.223 -0.035 0.000 2.131 42 L HA -0.226 4.119 4.340 0.007 0.000 0.210 42 L C 2.086 178.939 176.870 -0.028 0.000 1.092 42 L CA 1.119 55.934 54.840 -0.042 0.000 0.759 42 L CB -0.627 41.383 42.059 -0.082 0.000 0.903 42 L HN 0.262 nan 8.230 nan 0.000 0.435 43 D N 0.088 120.469 120.400 -0.032 0.000 2.084 43 D HA -0.178 4.466 4.640 0.007 0.000 0.194 43 D C 2.108 178.412 176.300 0.007 0.000 0.990 43 D CA 1.316 55.304 54.000 -0.020 0.000 0.826 43 D CB -0.037 40.747 40.800 -0.027 0.000 0.971 43 D HN 0.447 nan 8.370 nan 0.000 0.453 44 E N 0.240 120.449 120.200 0.016 0.000 2.077 44 E HA -0.167 4.187 4.350 0.007 0.000 0.193 44 E C 2.269 178.914 176.600 0.075 0.000 0.989 44 E CA 0.617 57.039 56.400 0.036 0.000 0.800 44 E CB -0.187 29.535 29.700 0.036 0.000 0.746 44 E HN 0.236 nan 8.360 nan 0.000 0.452 45 I N 1.931 122.554 120.570 0.088 0.000 2.226 45 I HA -0.239 3.935 4.170 0.007 0.000 0.245 45 I C 2.537 178.777 176.117 0.205 0.000 1.100 45 I CA 1.306 62.707 61.300 0.169 0.000 1.374 45 I CB -0.512 37.531 38.000 0.071 0.000 1.057 45 I HN 0.087 nan 8.210 nan 0.000 0.413 46 A N -0.015 122.863 122.820 0.096 0.000 1.892 46 A HA -0.352 3.972 4.320 0.007 0.000 0.218 46 A C 2.105 179.744 177.584 0.091 0.000 1.188 46 A CA 2.510 54.594 52.037 0.078 0.000 0.631 46 A CB -1.132 17.885 19.000 0.029 0.000 0.822 46 A HN 0.535 nan 8.150 nan 0.000 0.447 47 D N -0.846 119.595 120.400 0.067 0.000 2.144 47 D HA -0.145 4.499 4.640 0.007 0.000 0.200 47 D C 1.782 178.108 176.300 0.044 0.000 0.978 47 D CA 1.558 55.584 54.000 0.044 0.000 0.833 47 D CB -0.156 40.658 40.800 0.024 0.000 0.961 47 D HN 0.630 nan 8.370 nan 0.000 0.470 48 E N -1.397 118.847 120.200 0.073 0.000 2.285 48 E HA -0.097 4.257 4.350 0.007 0.000 0.194 48 E C 0.584 177.123 176.600 -0.101 0.000 0.997 48 E CA 0.481 56.874 56.400 -0.012 0.000 0.845 48 E CB 0.077 29.767 29.700 -0.016 0.000 0.782 48 E HN 0.498 nan 8.360 nan 0.000 0.491 49 Y N 1.067 121.368 120.300 0.002 0.000 2.607 49 Y HA 0.186 4.739 4.550 0.007 0.000 0.266 49 Y C 0.266 176.165 175.900 -0.002 0.000 1.178 49 Y CA -0.358 57.743 58.100 0.002 0.000 1.226 49 Y CB 0.135 38.600 38.460 0.007 0.000 1.144 49 Y HN -0.120 nan 8.280 nan 0.000 0.528 50 Q N 0.106 119.959 119.800 0.088 0.000 2.315 50 Q HA 0.216 4.560 4.340 0.007 0.000 0.289 50 Q C 1.244 177.264 176.000 0.033 0.000 1.044 50 Q CA 1.482 57.315 55.803 0.050 0.000 0.920 50 Q CB 0.483 29.235 28.738 0.022 0.000 1.214 50 Q HN 0.736 nan 8.270 nan 0.000 0.392 51 G N 2.645 111.463 108.800 0.030 0.000 2.336 51 G HA2 -0.317 3.648 3.960 0.007 0.000 0.233 51 G HA3 -0.317 3.648 3.960 0.007 0.000 0.233 51 G C 0.848 175.768 174.900 0.033 0.000 1.053 51 G CA 0.442 45.554 45.100 0.020 0.000 0.625 51 G HN 0.598 nan 8.290 nan 0.000 0.511 52 K N -0.854 119.583 120.400 0.062 0.000 2.335 52 K HA 0.547 4.871 4.320 0.007 0.000 0.195 52 K C 0.337 176.992 176.600 0.092 0.000 1.058 52 K CA 0.564 56.902 56.287 0.085 0.000 0.988 52 K CB 0.776 33.362 32.500 0.143 0.000 0.880 52 K HN 0.382 nan 8.250 nan 0.000 0.513 53 L N 0.206 121.490 121.223 0.103 0.000 2.434 53 L HA 0.339 4.683 4.340 0.007 0.000 0.260 53 L C -1.598 175.296 176.870 0.040 0.000 0.983 53 L CA -0.222 54.658 54.840 0.066 0.000 0.820 53 L CB 2.628 44.729 42.059 0.070 0.000 1.361 53 L HN -0.196 nan 8.230 nan 0.000 0.410 54 T N 2.989 117.549 114.554 0.010 0.000 2.786 54 T HA 0.604 4.958 4.350 0.007 0.000 0.283 54 T C -0.830 173.862 174.700 -0.013 0.000 0.992 54 T CA -0.393 61.703 62.100 -0.006 0.000 0.954 54 T CB 1.424 70.274 68.868 -0.030 0.000 0.934 54 T HN 0.346 nan 8.240 nan 0.000 0.440 55 V N 2.862 122.769 119.914 -0.012 0.000 2.394 55 V HA 0.814 4.939 4.120 0.007 0.000 0.282 55 V C 0.175 176.253 176.094 -0.027 0.000 1.031 55 V CA -0.622 61.668 62.300 -0.017 0.000 0.881 55 V CB 0.914 32.727 31.823 -0.016 0.000 0.982 55 V HN 1.098 nan 8.190 nan 0.000 0.451 56 A N 5.722 128.523 122.820 -0.032 0.000 2.475 56 A HA 0.885 5.209 4.320 0.007 0.000 0.301 56 A C -0.701 176.872 177.584 -0.018 0.000 1.059 56 A CA -0.922 51.094 52.037 -0.034 0.000 0.710 56 A CB 1.798 20.750 19.000 -0.080 0.000 1.288 56 A HN 0.716 nan 8.150 nan 0.000 0.408 57 K N 0.737 121.160 120.400 0.037 0.000 2.267 57 K HA 0.781 5.105 4.320 0.007 0.000 0.246 57 K C -1.782 174.951 176.600 0.221 0.000 0.954 57 K CA -0.720 55.647 56.287 0.132 0.000 0.824 57 K CB 2.387 34.950 32.500 0.107 0.000 1.167 57 K HN 0.475 nan 8.250 nan 0.000 0.431 58 L N 1.870 123.241 121.223 0.246 0.000 2.446 58 L HA 0.274 4.618 4.340 0.007 0.000 0.268 58 L C -1.129 175.700 176.870 -0.068 0.000 0.975 58 L CA -0.413 54.472 54.840 0.076 0.000 0.848 58 L CB 1.580 43.528 42.059 -0.186 0.000 1.225 58 L HN 0.626 nan 8.230 nan 0.000 0.410 59 N N 5.189 123.754 118.700 -0.225 0.000 2.439 59 N HA 0.111 4.855 4.740 0.007 0.000 0.243 59 N C 1.196 176.511 175.510 -0.325 0.000 1.088 59 N CA -0.197 52.420 53.050 -0.720 0.000 0.940 59 N CB 0.810 38.843 38.487 -0.756 0.000 1.180 59 N HN 0.822 nan 8.380 nan 0.000 0.505 60 I N 0.082 120.507 120.570 -0.242 0.000 2.916 60 I HA -0.078 4.096 4.170 0.007 0.000 0.267 60 I C 0.614 176.678 176.117 -0.087 0.000 1.263 60 I CA 0.892 62.154 61.300 -0.065 0.000 1.471 60 I CB 0.089 38.110 38.000 0.035 0.000 1.089 60 I HN 0.155 nan 8.210 nan 0.000 0.468 61 D N 1.910 122.207 120.400 -0.172 0.000 2.123 61 D HA -0.163 4.481 4.640 0.007 0.000 0.200 61 D C 2.001 178.251 176.300 -0.082 0.000 0.976 61 D CA 1.640 55.572 54.000 -0.113 0.000 0.831 61 D CB -0.140 40.578 40.800 -0.136 0.000 0.974 61 D HN 0.739 nan 8.370 nan 0.000 0.469 62 Q N -0.160 119.576 119.800 -0.107 0.000 2.247 62 Q HA 0.187 4.532 4.340 0.007 0.000 0.204 62 Q C -0.255 175.736 176.000 -0.015 0.000 0.872 62 Q CA 0.077 55.849 55.803 -0.050 0.000 0.951 62 Q CB 0.449 29.157 28.738 -0.050 0.000 1.099 62 Q HN -0.020 nan 8.270 nan 0.000 0.501 63 N N 1.275 119.963 118.700 -0.020 0.000 2.751 63 N HA 0.147 4.891 4.740 0.007 0.000 0.238 63 N C -2.642 172.875 175.510 0.013 0.000 1.351 63 N CA -0.844 52.211 53.050 0.008 0.000 0.751 63 N CB 1.868 40.372 38.487 0.028 0.000 1.342 63 N HN 0.024 nan 8.380 nan 0.000 0.540 64 P HA 0.154 nan 4.420 nan 0.000 0.255 64 P C 1.156 178.459 177.300 0.006 0.000 1.248 64 P CA 0.455 63.560 63.100 0.008 0.000 0.807 64 P CB 0.406 32.106 31.700 0.000 0.000 1.150 65 G N -1.013 107.789 108.800 0.002 0.000 2.939 65 G HA2 -0.021 3.944 3.960 0.007 0.000 0.216 65 G HA3 -0.021 3.944 3.960 0.007 0.000 0.216 65 G C 1.093 175.978 174.900 -0.026 0.000 1.125 65 G CA 0.347 45.439 45.100 -0.014 0.000 0.766 65 G HN 0.116 nan 8.290 nan 0.000 0.541 66 T N 1.702 116.251 114.554 -0.010 0.000 2.770 66 T HA 0.109 4.463 4.350 0.007 0.000 0.258 66 T C 2.864 177.612 174.700 0.080 0.000 1.039 66 T CA 1.224 63.306 62.100 -0.030 0.000 1.143 66 T CB -0.352 68.415 68.868 -0.168 0.000 0.866 66 T HN 0.295 nan 8.240 nan 0.000 0.428 67 A N 2.905 125.805 122.820 0.133 0.000 1.894 67 A HA -0.173 4.151 4.320 0.007 0.000 0.220 67 A C 0.242 177.788 177.584 -0.064 0.000 1.237 67 A CA 2.090 54.123 52.037 -0.005 0.000 0.660 67 A CB -1.945 17.058 19.000 0.004 0.000 0.835 67 A HN 0.382 nan 8.150 nan 0.000 0.461 68 P HA -0.219 nan 4.420 nan 0.000 0.216 68 P C 0.955 178.167 177.300 -0.147 0.000 1.154 68 P CA 1.974 65.023 63.100 -0.085 0.000 0.865 68 P CB -0.262 31.397 31.700 -0.068 0.000 0.789 69 K N -1.566 118.703 120.400 -0.218 0.000 2.211 69 K HA -0.147 4.177 4.320 0.007 0.000 0.204 69 K C 1.659 177.877 176.600 -0.636 0.000 1.047 69 K CA 1.387 57.408 56.287 -0.443 0.000 0.935 69 K CB -0.555 31.588 32.500 -0.596 0.000 0.728 69 K HN 0.313 nan 8.250 nan 0.000 0.452 70 Y N -0.224 120.023 120.300 -0.088 0.000 2.457 70 Y HA 0.206 4.760 4.550 0.006 0.000 0.263 70 Y C 1.363 177.186 175.900 -0.128 0.000 1.164 70 Y CA 0.099 58.140 58.100 -0.098 0.000 1.274 70 Y CB 0.628 39.037 38.460 -0.086 0.000 1.097 70 Y HN 0.208 nan 8.280 nan 0.000 0.523 71 G N 0.607 109.368 108.800 -0.064 0.000 2.143 71 G HA2 -0.270 3.694 3.960 0.007 0.000 0.248 71 G HA3 -0.270 3.694 3.960 0.007 0.000 0.248 71 G C -0.055 174.801 174.900 -0.074 0.000 0.991 71 G CA -0.193 44.871 45.100 -0.060 0.000 0.689 71 G HN 0.143 nan 8.290 nan 0.000 0.522 72 I N 0.227 120.725 120.570 -0.120 0.000 2.752 72 I HA 0.112 4.286 4.170 0.007 0.000 0.286 72 I C 1.535 177.604 176.117 -0.080 0.000 1.180 72 I CA 0.693 61.901 61.300 -0.154 0.000 1.404 72 I CB 0.758 38.585 38.000 -0.288 0.000 1.389 72 I HN 0.226 nan 8.210 nan 0.000 0.549 73 R N 3.763 124.230 120.500 -0.055 0.000 2.195 73 R HA 0.308 4.652 4.340 0.007 0.000 0.197 73 R C 0.668 176.964 176.300 -0.007 0.000 0.990 73 R CA 0.522 56.606 56.100 -0.027 0.000 1.048 73 R CB 0.550 30.836 30.300 -0.023 0.000 0.997 73 R HN 0.852 nan 8.270 nan 0.000 0.502 74 G N -0.486 108.313 108.800 -0.002 0.000 2.660 74 G HA2 0.484 4.448 3.960 0.007 0.000 0.290 74 G HA3 0.484 4.448 3.960 0.007 0.000 0.290 74 G C -1.412 173.519 174.900 0.051 0.000 1.432 74 G CA -0.741 44.377 45.100 0.030 0.000 0.807 74 G HN 0.153 nan 8.290 nan 0.000 0.485 75 I N -1.528 119.098 120.570 0.094 0.000 2.846 75 I HA 0.795 4.969 4.170 0.007 0.000 0.307 75 I C -2.404 173.805 176.117 0.154 0.000 1.053 75 I CA -2.663 58.724 61.300 0.145 0.000 1.050 75 I CB 2.375 40.490 38.000 0.192 0.000 1.239 75 I HN 0.284 nan 8.210 nan 0.000 0.439 76 P HA 0.320 nan 4.420 nan 0.000 0.277 76 P C -0.800 176.571 177.300 0.118 0.000 1.240 76 P CA -0.141 63.070 63.100 0.186 0.000 0.798 76 P CB 1.129 32.928 31.700 0.165 0.000 0.979 77 T N 1.751 116.410 114.554 0.176 0.000 2.886 77 T HA 0.520 4.874 4.350 0.007 0.000 0.292 77 T C -0.382 174.433 174.700 0.193 0.000 1.012 77 T CA -0.444 61.724 62.100 0.113 0.000 0.982 77 T CB 0.656 69.559 68.868 0.059 0.000 1.018 77 T HN 0.179 nan 8.240 nan 0.000 0.451 78 L N 3.570 124.841 121.223 0.080 0.000 2.313 78 L HA 0.615 4.959 4.340 0.007 0.000 0.283 78 L C -1.070 175.884 176.870 0.140 0.000 1.013 78 L CA -1.003 53.907 54.840 0.118 0.000 0.816 78 L CB 1.292 43.340 42.059 -0.019 0.000 1.236 78 L HN 0.305 nan 8.230 nan 0.000 0.419 79 L N 4.083 125.453 121.223 0.246 0.000 2.313 79 L HA 0.466 4.810 4.340 0.007 0.000 0.283 79 L C -0.551 176.386 176.870 0.112 0.000 1.013 79 L CA -0.237 54.677 54.840 0.122 0.000 0.816 79 L CB 1.756 43.872 42.059 0.094 0.000 1.236 79 L HN 0.397 nan 8.230 nan 0.000 0.419 80 L N 4.481 125.715 121.223 0.019 0.000 2.262 80 L HA 0.565 4.909 4.340 0.007 0.000 0.288 80 L C -1.050 175.788 176.870 -0.052 0.000 1.035 80 L CA 0.286 55.158 54.840 0.053 0.000 0.820 80 L CB 0.074 42.161 42.059 0.047 0.000 1.204 80 L HN 0.253 nan 8.230 nan 0.000 0.424 81 F N 4.169 124.123 119.950 0.007 0.000 2.399 81 F HA 0.615 5.147 4.527 0.009 0.000 0.328 81 F C 0.267 176.055 175.800 -0.019 0.000 1.084 81 F CA -0.475 57.520 58.000 -0.008 0.000 1.053 81 F CB 1.418 40.396 39.000 -0.036 0.000 1.209 81 F HN 0.283 nan 8.300 nan 0.000 0.502 82 K N 1.497 122.022 120.400 0.208 0.000 2.615 82 K HA 0.131 4.455 4.320 0.007 0.000 0.249 82 K C -0.520 176.146 176.600 0.110 0.000 0.977 82 K CA -0.659 55.694 56.287 0.110 0.000 0.833 82 K CB 1.545 34.075 32.500 0.051 0.000 1.208 82 K HN 0.784 nan 8.250 nan 0.000 0.443 83 N N 2.122 120.870 118.700 0.080 0.000 2.727 83 N HA -0.247 4.497 4.740 0.007 0.000 0.249 83 N C 0.353 175.921 175.510 0.096 0.000 1.048 83 N CA 0.994 54.083 53.050 0.065 0.000 0.714 83 N CB -0.521 37.995 38.487 0.048 0.000 0.959 83 N HN 1.115 nan 8.380 nan 0.000 0.544 84 G N -0.790 108.089 108.800 0.131 0.000 2.153 84 G HA2 -0.275 3.689 3.960 0.007 0.000 0.252 84 G HA3 -0.275 3.689 3.960 0.007 0.000 0.252 84 G C -0.412 174.673 174.900 0.309 0.000 0.994 84 G CA 0.910 46.117 45.100 0.179 0.000 0.698 84 G HN 0.600 nan 8.290 nan 0.000 0.521 85 E N -0.673 119.715 120.200 0.313 0.000 2.293 85 E HA 0.508 4.862 4.350 0.007 0.000 0.270 85 E C -0.156 176.521 176.600 0.127 0.000 0.879 85 E CA -0.888 55.659 56.400 0.244 0.000 0.756 85 E CB 2.491 32.268 29.700 0.128 0.000 1.208 85 E HN 0.090 nan 8.360 nan 0.000 0.428 86 V N 2.019 121.880 119.914 -0.088 0.000 2.508 86 V HA 0.131 4.255 4.120 0.007 0.000 0.281 86 V C 0.999 176.981 176.094 -0.187 0.000 1.041 86 V CA 0.658 62.687 62.300 -0.452 0.000 1.016 86 V CB 0.999 32.501 31.823 -0.535 0.000 0.984 86 V HN 0.904 nan 8.190 nan 0.000 0.478 87 A N 4.329 127.051 122.820 -0.163 0.000 2.014 87 A HA 0.776 5.101 4.320 0.007 0.000 0.210 87 A C 0.888 178.421 177.584 -0.085 0.000 1.188 87 A CA 0.823 52.807 52.037 -0.089 0.000 0.731 87 A CB 0.234 19.191 19.000 -0.072 0.000 0.858 87 A HN 1.201 nan 8.150 nan 0.000 0.464 88 A N -1.411 121.362 122.820 -0.079 0.000 2.612 88 A HA 0.658 4.982 4.320 0.007 0.000 0.293 88 A C -0.423 177.240 177.584 0.133 0.000 1.075 88 A CA 0.239 52.279 52.037 0.005 0.000 0.680 88 A CB 0.573 19.501 19.000 -0.119 0.000 1.279 88 A HN 1.029 nan 8.150 nan 0.000 0.411 89 T N -0.557 114.137 114.554 0.232 0.000 2.883 89 T HA 0.778 5.132 4.350 0.007 0.000 0.301 89 T C -1.352 173.397 174.700 0.081 0.000 1.158 89 T CA -0.680 61.513 62.100 0.155 0.000 1.007 89 T CB 2.023 70.907 68.868 0.026 0.000 1.186 89 T HN 0.729 nan 8.240 nan 0.000 0.499 90 K N 2.536 122.858 120.400 -0.130 0.000 2.535 90 K HA 0.521 4.845 4.320 0.007 0.000 0.250 90 K C -1.482 175.004 176.600 -0.190 0.000 0.948 90 K CA -0.621 55.483 56.287 -0.305 0.000 0.796 90 K CB 2.360 34.404 32.500 -0.760 0.000 1.216 90 K HN 0.652 nan 8.250 nan 0.000 0.432 91 V N 2.774 122.605 119.914 -0.139 0.000 2.407 91 V HA 0.606 4.731 4.120 0.007 0.000 0.278 91 V C 0.634 176.649 176.094 -0.132 0.000 1.037 91 V CA 0.303 62.541 62.300 -0.103 0.000 0.900 91 V CB 0.587 32.369 31.823 -0.068 0.000 0.983 91 V HN 1.031 nan 8.190 nan 0.000 0.459 92 G N 3.899 112.630 108.800 -0.115 0.000 2.746 92 G HA2 0.273 4.237 3.960 0.007 0.000 0.685 92 G HA3 0.273 4.237 3.960 0.007 0.000 0.685 92 G C -0.084 174.687 174.900 -0.216 0.000 1.350 92 G CA -0.411 44.585 45.100 -0.173 0.000 0.837 92 G HN 1.553 nan 8.290 nan 0.000 0.564 93 A N 0.087 122.721 122.820 -0.311 0.000 2.466 93 A HA 0.768 5.092 4.320 0.007 0.000 0.238 93 A C 0.835 178.243 177.584 -0.292 0.000 1.074 93 A CA 1.043 52.906 52.037 -0.290 0.000 0.774 93 A CB 0.051 18.832 19.000 -0.365 0.000 1.015 93 A HN 2.289 nan 8.150 nan 0.000 0.498 94 L N -0.747 120.366 121.223 -0.182 0.000 2.600 94 L HA 0.804 5.148 4.340 0.007 0.000 0.257 94 L C -0.100 176.728 176.870 -0.070 0.000 1.048 94 L CA -0.686 54.069 54.840 -0.141 0.000 0.869 94 L CB 1.475 43.445 42.059 -0.148 0.000 1.482 94 L HN 0.761 nan 8.230 nan 0.000 0.408 95 S N -0.372 115.302 115.700 -0.043 0.000 2.686 95 S HA 0.267 4.742 4.470 0.007 0.000 0.270 95 S C 0.793 175.395 174.600 0.003 0.000 1.194 95 S CA 0.120 58.316 58.200 -0.006 0.000 0.990 95 S CB 1.525 64.729 63.200 0.005 0.000 1.029 95 S HN 0.964 nan 8.310 nan 0.000 0.560 96 K N 0.313 120.724 120.400 0.019 0.000 2.057 96 K HA 0.027 4.351 4.320 0.007 0.000 0.206 96 K C 2.005 178.632 176.600 0.044 0.000 1.050 96 K CA 1.562 57.867 56.287 0.031 0.000 0.935 96 K CB -1.287 31.235 32.500 0.037 0.000 0.715 96 K HN 0.716 nan 8.250 nan 0.000 0.439 97 G N 0.669 109.492 108.800 0.039 0.000 2.450 97 G HA2 -0.267 3.697 3.960 0.007 0.000 0.220 97 G HA3 -0.267 3.697 3.960 0.007 0.000 0.220 97 G C 1.323 176.253 174.900 0.049 0.000 1.130 97 G CA 0.813 45.940 45.100 0.045 0.000 0.760 97 G HN 0.469 nan 8.290 nan 0.000 0.557 98 Q N -0.815 119.003 119.800 0.031 0.000 2.083 98 Q HA 0.048 4.392 4.340 0.007 0.000 0.198 98 Q C 2.483 178.518 176.000 0.058 0.000 0.969 98 Q CA 0.702 56.522 55.803 0.029 0.000 0.838 98 Q CB -0.278 28.451 28.738 -0.014 0.000 0.900 98 Q HN 0.387 nan 8.270 nan 0.000 0.436 99 L N 1.783 123.026 121.223 0.032 0.000 2.012 99 L HA -0.217 4.127 4.340 0.007 0.000 0.210 99 L C 2.237 179.164 176.870 0.094 0.000 1.073 99 L CA 1.921 56.789 54.840 0.047 0.000 0.748 99 L CB -0.579 41.479 42.059 -0.001 0.000 0.891 99 L HN 0.067 nan 8.230 nan 0.000 0.431 100 K N -0.488 119.968 120.400 0.093 0.000 2.020 100 K HA -0.238 4.086 4.320 0.007 0.000 0.212 100 K C 1.976 178.657 176.600 0.134 0.000 1.050 100 K CA 2.087 58.459 56.287 0.143 0.000 0.929 100 K CB -0.185 32.421 32.500 0.176 0.000 0.714 100 K HN 0.478 nan 8.250 nan 0.000 0.443 101 E N -0.407 119.863 120.200 0.117 0.000 2.058 101 E HA -0.225 4.129 4.350 0.007 0.000 0.194 101 E C 1.898 178.560 176.600 0.103 0.000 0.997 101 E CA 1.474 57.933 56.400 0.099 0.000 0.801 101 E CB -0.243 29.510 29.700 0.088 0.000 0.746 101 E HN 0.318 nan 8.360 nan 0.000 0.450 102 F N 1.458 121.397 119.950 -0.019 0.000 2.095 102 F HA -0.202 4.329 4.527 0.007 0.000 0.298 102 F C 1.928 177.700 175.800 -0.048 0.000 1.104 102 F CA 1.374 59.353 58.000 -0.035 0.000 1.232 102 F CB -0.165 38.807 39.000 -0.047 0.000 0.987 102 F HN -0.083 nan 8.300 nan 0.000 0.475 103 L N -0.209 120.968 121.223 -0.076 0.000 2.005 103 L HA -0.221 4.123 4.340 0.007 0.000 0.207 103 L C 2.153 178.947 176.870 -0.126 0.000 1.072 103 L CA 1.558 56.279 54.840 -0.198 0.000 0.744 103 L CB -0.956 40.917 42.059 -0.309 0.000 0.895 103 L HN 0.030 nan 8.230 nan 0.000 0.433 104 D N 0.395 120.791 120.400 -0.006 0.000 2.228 104 D HA -0.177 4.468 4.640 0.007 0.000 0.203 104 D C 2.073 178.352 176.300 -0.035 0.000 0.988 104 D CA 1.434 55.455 54.000 0.035 0.000 0.864 104 D CB -0.037 40.812 40.800 0.082 0.000 0.928 104 D HN 0.340 nan 8.370 nan 0.000 0.469 105 A N 0.060 122.823 122.820 -0.096 0.000 2.119 105 A HA -0.049 4.275 4.320 0.007 0.000 0.216 105 A C 1.819 179.313 177.584 -0.150 0.000 1.152 105 A CA 0.747 52.717 52.037 -0.111 0.000 0.708 105 A CB 0.022 18.946 19.000 -0.127 0.000 0.805 105 A HN 0.137 nan 8.150 nan 0.000 0.460 106 N N -0.575 118.003 118.700 -0.204 0.000 2.460 106 N HA 0.163 4.907 4.740 0.007 0.000 0.193 106 N C 0.012 175.457 175.510 -0.107 0.000 1.080 106 N CA -0.022 52.912 53.050 -0.193 0.000 0.869 106 N CB 0.105 38.408 38.487 -0.307 0.000 1.201 106 N HN 0.343 nan 8.380 nan 0.000 0.457 107 L N 2.255 123.434 121.223 -0.074 0.000 2.513 107 L HA 0.132 4.476 4.340 0.007 0.000 0.272 107 L C 1.125 177.992 176.870 -0.005 0.000 1.187 107 L CA -0.485 54.346 54.840 -0.014 0.000 0.895 107 L CB 0.152 42.242 42.059 0.052 0.000 1.147 107 L HN 0.055 nan 8.230 nan 0.000 0.483 108 A N 0.000 122.818 122.820 -0.004 0.000 2.254 108 A HA 0.000 4.324 4.320 0.007 0.000 0.244 108 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 108 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486