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 2keo_1_A DATA FIRST_RESID 21 DATA SEQUENCE EKVTLVRIAD LENHNNDGGF WTVIDGKVYD IKDFQTQSLT ENSILAQFAG DATA SEQUENCE EDPVVALEAA LQFEDTRESM HAFCVGQYLE PDQEGVTIPD LG 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 21 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 21 E C 0.000 176.592 176.600 -0.014 0.000 1.382 21 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 21 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 22 K N 1.239 121.629 120.400 -0.017 0.000 2.385 22 K HA 0.220 4.529 4.320 -0.018 0.000 0.248 22 K C -1.371 175.213 176.600 -0.027 0.000 0.955 22 K CA -0.756 55.519 56.287 -0.020 0.000 0.816 22 K CB 1.478 33.968 32.500 -0.017 0.000 1.250 22 K HN -0.525 7.715 8.250 -0.017 0.000 0.434 23 V N 3.665 123.561 119.914 -0.031 0.000 2.368 23 V HA 0.095 4.188 4.120 -0.045 0.000 0.266 23 V C -0.833 175.233 176.094 -0.047 0.000 1.045 23 V CA -0.899 61.377 62.300 -0.041 0.000 0.899 23 V CB 0.954 32.753 31.823 -0.040 0.000 1.006 23 V HN 0.243 8.417 8.190 -0.027 0.000 0.470 24 T N 10.202 124.720 114.554 -0.059 0.000 2.750 24 T HA -0.060 4.262 4.350 -0.046 0.000 0.286 24 T C -1.524 173.130 174.700 -0.077 0.000 0.911 24 T CA 0.781 62.842 62.100 -0.065 0.000 1.130 24 T CB -0.190 68.627 68.868 -0.084 0.000 0.873 24 T HN 0.249 8.451 8.240 -0.064 0.000 0.536 25 L N 8.806 129.991 121.223 -0.063 0.000 2.259 25 L HA 0.463 4.963 4.340 -0.093 -0.216 0.288 25 L C -0.383 176.446 176.870 -0.068 0.000 1.051 25 L CA -1.010 53.782 54.840 -0.080 0.000 0.824 25 L CB 0.398 42.409 42.059 -0.080 0.000 1.206 25 L HN 0.261 8.461 8.230 -0.049 0.000 0.429 26 V N 6.332 126.206 119.914 -0.068 0.000 2.465 26 V HA 0.100 4.250 4.120 0.049 0.000 0.279 26 V C -1.168 174.882 176.094 -0.074 0.000 1.045 26 V CA -0.343 61.965 62.300 0.013 0.000 0.938 26 V CB 0.793 32.655 31.823 0.065 0.000 0.986 26 V HN 0.660 8.801 8.190 -0.082 0.000 0.467 27 R N 5.257 125.754 120.500 -0.005 0.000 2.700 27 R HA 0.422 4.550 4.340 -0.354 0.000 0.253 27 R C 1.403 177.814 176.300 0.186 0.000 1.091 27 R CA -3.659 52.397 56.100 -0.074 0.000 1.104 27 R CB 1.581 31.858 30.300 -0.038 0.000 1.202 27 R HN -0.237 8.307 8.270 0.071 -0.232 0.532 28 I N 1.687 122.374 120.570 0.195 0.000 2.361 28 I HA -0.434 3.970 4.170 0.389 0.000 0.251 28 I C 0.637 176.847 176.117 0.155 0.000 1.133 28 I CA 3.322 64.780 61.300 0.263 0.000 1.413 28 I CB 0.055 38.178 38.000 0.204 0.000 1.073 28 I HN 0.794 9.037 8.210 0.055 0.000 0.424 29 A N -0.136 122.746 122.820 0.104 0.000 1.883 29 A HA -0.387 3.970 4.320 0.062 0.000 0.217 29 A C 1.131 178.767 177.584 0.087 0.000 1.186 29 A CA 3.787 55.868 52.037 0.074 0.000 0.624 29 A CB -1.392 17.638 19.000 0.050 0.000 0.822 29 A HN 0.163 8.349 8.150 0.085 0.015 0.444 30 D N -0.980 119.496 120.400 0.127 0.000 2.117 30 D HA -0.300 4.410 4.640 0.115 0.000 0.197 30 D C 2.213 178.599 176.300 0.144 0.000 0.987 30 D CA 4.070 58.169 54.000 0.164 0.000 0.829 30 D CB -0.502 40.462 40.800 0.273 0.000 0.961 30 D HN 0.053 8.500 8.370 0.129 0.000 0.460 31 L N -0.913 120.443 121.223 0.222 0.000 2.012 31 L HA -0.379 4.155 4.340 0.323 0.000 0.210 31 L C 1.631 178.518 176.870 0.028 0.000 1.073 31 L CA 3.351 58.303 54.840 0.188 0.000 0.748 31 L CB -0.190 41.978 42.059 0.182 0.000 0.891 31 L HN -0.426 7.956 8.230 0.253 0.000 0.431 32 E N -2.005 118.220 120.200 0.042 0.000 2.028 32 E HA -0.322 4.042 4.350 0.024 0.000 0.190 32 E C 2.869 179.464 176.600 -0.009 0.000 0.984 32 E CA 2.769 59.182 56.400 0.021 0.000 0.800 32 E CB -0.608 29.114 29.700 0.037 0.000 0.758 32 E HN -0.335 8.070 8.360 0.076 0.000 0.448 33 N N -1.018 117.674 118.700 -0.013 0.000 2.331 33 N HA -0.209 4.511 4.740 -0.034 0.000 0.180 33 N C 2.293 177.743 175.510 -0.100 0.000 1.019 33 N CA 2.778 55.805 53.050 -0.038 0.000 0.881 33 N CB 0.349 38.825 38.487 -0.018 0.000 0.972 33 N HN -0.158 8.228 8.380 0.010 0.000 0.435 34 H N 0.056 118.964 119.070 -0.271 0.000 2.462 34 H HA -0.260 4.094 4.556 -0.337 0.000 0.292 34 H C 1.208 176.292 175.328 -0.408 0.000 1.049 34 H CA 3.955 59.722 56.048 -0.469 0.000 1.334 34 H CB 0.575 29.714 29.762 -1.039 0.000 1.404 34 H HN -0.177 8.049 8.280 -0.089 0.000 0.544 35 N N -1.591 117.008 118.700 -0.168 0.000 2.166 35 N HA -0.382 4.398 4.740 -0.017 -0.050 0.186 35 N C 1.531 177.019 175.510 -0.037 0.000 1.019 35 N CA 2.873 55.899 53.050 -0.040 0.000 0.856 35 N CB -0.237 38.295 38.487 0.075 0.000 0.993 35 N HN -0.364 7.912 8.380 -0.147 0.016 0.426 36 N N -2.042 116.618 118.700 -0.066 0.000 2.244 36 N HA -0.261 4.458 4.740 -0.035 0.000 0.183 36 N C 1.113 176.559 175.510 -0.107 0.000 1.016 36 N CA 2.057 55.069 53.050 -0.063 0.000 0.866 36 N CB 0.236 38.692 38.487 -0.052 0.000 0.980 36 N HN -0.761 7.491 8.380 -0.071 0.086 0.430 37 D N -1.884 118.397 120.400 -0.198 0.000 2.310 37 D HA -0.117 4.408 4.640 -0.191 0.000 0.212 37 D C 0.527 176.701 176.300 -0.210 0.000 0.965 37 D CA 0.827 54.666 54.000 -0.269 0.000 0.879 37 D CB 0.766 41.243 40.800 -0.538 0.000 0.921 37 D HN -0.562 7.573 8.370 -0.229 0.097 0.510 38 G N -3.548 105.163 108.800 -0.148 0.000 2.192 38 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.193 38 G HA3 -0.249 3.685 3.960 -0.043 0.000 0.193 38 G C -0.755 174.151 174.900 0.009 0.000 0.999 38 G CA -0.243 44.827 45.100 -0.049 0.000 0.659 38 G HN -0.752 7.280 8.290 -0.151 0.168 0.503 39 G N 0.007 108.791 108.800 -0.028 0.000 2.716 39 G HA2 0.312 4.387 3.960 0.191 0.000 0.333 39 G HA3 0.312 4.397 3.960 0.208 0.000 0.333 39 G C -2.154 172.757 174.900 0.019 0.000 1.168 39 G CA -1.598 43.566 45.100 0.107 0.000 1.064 39 G HN -0.439 7.749 8.290 -0.171 0.000 0.479 40 F N 7.217 127.189 119.950 0.036 0.000 2.471 40 F HA 0.008 4.530 4.527 -0.007 0.000 0.365 40 F C -1.646 174.297 175.800 0.238 0.000 1.095 40 F CA -0.119 57.917 58.000 0.061 0.000 1.174 40 F CB 0.982 40.019 39.000 0.062 0.000 1.105 40 F HN -0.243 8.251 8.300 0.324 0.000 0.535 41 W N 6.195 127.189 121.300 -0.510 0.000 2.568 41 W HA 0.676 5.337 4.660 -0.248 -0.149 0.396 41 W C -0.423 175.670 176.519 -0.711 0.000 1.554 41 W CA -2.588 54.496 57.345 -0.435 0.000 1.605 41 W CB 2.323 31.625 29.460 -0.264 0.000 1.543 41 W HN -0.052 7.897 8.180 -0.386 0.000 0.692 42 T N -2.437 112.015 114.554 -0.170 0.000 2.840 42 T HA 0.216 4.397 4.350 -0.283 0.000 0.317 42 T C -2.357 172.243 174.700 -0.166 0.000 1.401 42 T CA -1.609 60.359 62.100 -0.221 0.000 1.028 42 T CB 1.856 70.611 68.868 -0.188 0.000 1.317 42 T HN 0.107 8.309 8.240 -0.063 0.000 0.495 43 V N 5.948 125.727 119.914 -0.226 0.000 2.328 43 V HA 0.708 4.910 4.120 -0.230 -0.220 0.278 43 V C -0.848 175.162 176.094 -0.141 0.000 1.021 43 V CA -0.694 61.442 62.300 -0.273 0.000 0.838 43 V CB 0.762 32.216 31.823 -0.615 0.000 0.999 43 V HN 0.365 8.417 8.190 -0.230 0.000 0.447 44 I N 7.648 128.207 120.570 -0.018 0.000 2.656 44 I HA 0.268 4.412 4.170 -0.044 0.000 0.292 44 I C -1.227 174.945 176.117 0.091 0.000 1.144 44 I CA -1.033 60.269 61.300 0.003 0.000 1.038 44 I CB 4.070 42.028 38.000 -0.071 0.000 1.244 44 I HN 0.287 8.530 8.210 0.055 0.000 0.420 45 D N 6.779 127.200 120.400 0.035 0.000 2.870 45 D HA -0.309 4.344 4.640 0.021 0.000 0.228 45 D C 0.091 176.418 176.300 0.045 0.000 1.147 45 D CA 0.882 54.909 54.000 0.045 0.000 0.757 45 D CB -0.601 40.240 40.800 0.069 0.000 1.091 45 D HN 0.705 9.074 8.370 -0.001 0.000 0.429 46 G N -6.232 102.591 108.800 0.038 0.000 2.179 46 G HA2 -0.414 3.605 3.960 0.098 0.000 0.257 46 G HA3 -0.414 3.574 3.960 0.046 0.000 0.257 46 G C -0.719 174.201 174.900 0.034 0.000 1.010 46 G CA 0.341 45.475 45.100 0.056 0.000 0.736 46 G HN 0.307 8.589 8.290 0.027 0.024 0.513 47 K N -1.766 118.626 120.400 -0.013 0.000 2.400 47 K HA 0.556 4.868 4.320 -0.164 -0.090 0.246 47 K C -1.892 174.561 176.600 -0.245 0.000 0.995 47 K CA -2.006 54.174 56.287 -0.179 0.000 0.840 47 K CB 4.029 36.328 32.500 -0.336 0.000 1.293 47 K HN -0.552 7.550 8.250 0.024 0.162 0.445 48 V N 0.764 120.411 119.914 -0.444 0.000 2.378 48 V HA 0.737 4.946 4.120 -0.276 -0.255 0.288 48 V C -1.447 174.241 176.094 -0.677 0.000 1.016 48 V CA -1.457 60.571 62.300 -0.453 0.000 0.840 48 V CB 1.474 33.030 31.823 -0.446 0.000 0.994 48 V HN 0.425 8.312 8.190 -0.505 0.000 0.431 49 Y N 5.847 125.951 120.300 -0.326 0.000 2.446 49 Y HA 0.309 4.945 4.550 -0.206 -0.209 0.338 49 Y C -1.110 174.662 175.900 -0.214 0.000 1.055 49 Y CA -1.838 56.123 58.100 -0.231 0.000 1.101 49 Y CB 3.245 41.617 38.460 -0.147 0.000 1.221 49 Y HN 0.287 8.534 8.280 -0.055 0.000 0.460 50 D N 2.003 122.470 120.400 0.112 0.000 2.393 50 D HA 0.189 5.120 4.640 0.484 0.000 0.232 50 D C 0.207 176.690 176.300 0.307 0.000 1.192 50 D CA -0.425 53.763 54.000 0.313 0.000 0.882 50 D CB 0.391 41.437 40.800 0.410 0.000 1.038 50 D HN 0.032 8.427 8.370 0.222 0.109 0.499 51 I N 7.074 127.800 120.570 0.260 0.000 2.617 51 I HA -0.315 3.890 4.170 0.057 0.000 0.256 51 I C 1.454 177.765 176.117 0.323 0.000 1.167 51 I CA 0.790 62.218 61.300 0.213 0.000 1.469 51 I CB -0.731 37.426 38.000 0.261 0.000 1.098 51 I HN 0.149 8.533 8.210 0.290 0.000 0.436 52 K N 1.202 121.825 120.400 0.372 0.000 2.026 52 K HA -0.386 4.091 4.320 0.262 0.000 0.208 52 K C 1.943 178.700 176.600 0.262 0.000 1.048 52 K CA 3.561 60.028 56.287 0.301 0.000 0.929 52 K CB -0.385 32.291 32.500 0.293 0.000 0.713 52 K HN -0.400 8.162 8.250 0.418 -0.061 0.439 53 D N -2.660 117.929 120.400 0.316 0.000 2.149 53 D HA -0.223 4.573 4.640 0.260 0.000 0.201 53 D C 2.172 178.656 176.300 0.307 0.000 0.972 53 D CA 3.222 57.421 54.000 0.332 0.000 0.835 53 D CB -0.046 41.012 40.800 0.430 0.000 0.966 53 D HN -0.518 8.379 8.370 0.364 -0.309 0.476 54 F N 0.836 120.765 119.950 -0.034 0.000 2.065 54 F HA -0.530 3.401 4.527 -0.993 0.000 0.298 54 F C 1.279 176.991 175.800 -0.146 0.000 1.112 54 F CA 3.918 61.630 58.000 -0.482 0.000 1.212 54 F CB 0.300 38.935 39.000 -0.608 0.000 0.975 54 F HN -0.612 7.793 8.300 0.287 0.067 0.476 55 Q N -3.557 116.370 119.800 0.212 0.000 2.224 55 Q HA -0.409 4.014 4.340 0.137 0.000 0.203 55 Q C 2.236 178.274 176.000 0.063 0.000 0.970 55 Q CA 2.972 58.864 55.803 0.149 0.000 0.865 55 Q CB -0.483 28.362 28.738 0.178 0.000 0.922 55 Q HN 0.129 8.579 8.270 0.300 0.000 0.445 56 T N 2.380 116.986 114.554 0.086 0.000 2.746 56 T HA -0.350 4.039 4.350 0.065 0.000 0.267 56 T C 2.007 176.737 174.700 0.050 0.000 1.039 56 T CA 4.306 66.453 62.100 0.077 0.000 1.142 56 T CB -0.488 68.448 68.868 0.112 0.000 0.866 56 T HN -0.637 7.564 8.240 0.126 0.114 0.444 57 Q N -0.563 119.260 119.800 0.038 0.000 2.172 57 Q HA -0.130 4.239 4.340 0.048 0.000 0.200 57 Q C 3.067 179.037 176.000 -0.050 0.000 0.964 57 Q CA 1.759 57.574 55.803 0.020 0.000 0.855 57 Q CB -1.334 27.458 28.738 0.091 0.000 0.918 57 Q HN -0.378 7.921 8.270 0.049 0.000 0.444 58 S N 1.163 116.792 115.700 -0.118 0.000 2.423 58 S HA -0.195 4.210 4.470 -0.095 0.008 0.231 58 S C 1.551 176.141 174.600 -0.016 0.000 1.014 58 S CA 2.373 60.520 58.200 -0.088 0.000 0.965 58 S CB -0.526 62.623 63.200 -0.086 0.000 0.785 58 S HN -0.252 7.858 8.310 -0.148 0.112 0.495 59 L N -3.118 118.106 121.223 0.001 0.000 2.418 59 L HA -0.061 4.287 4.340 0.013 0.000 0.218 59 L C -0.275 176.600 176.870 0.009 0.000 1.125 59 L CA 0.501 55.349 54.840 0.013 0.000 0.835 59 L CB 0.014 42.086 42.059 0.023 0.000 0.953 59 L HN -0.597 7.504 8.230 0.002 0.129 0.454 60 T N 1.183 115.741 114.554 0.008 0.000 2.743 60 T HA -0.007 4.350 4.350 0.012 0.000 0.293 60 T C -0.662 174.039 174.700 0.002 0.000 0.945 60 T CA 0.119 62.225 62.100 0.010 0.000 1.030 60 T CB 0.783 69.662 68.868 0.019 0.000 0.912 60 T HN -0.745 7.310 8.240 0.003 0.188 0.483 61 E N 7.222 127.423 120.200 0.001 0.000 2.415 61 E HA -0.295 4.049 4.350 -0.011 0.000 0.262 61 E C 0.719 177.318 176.600 -0.002 0.000 1.038 61 E CA 1.410 57.807 56.400 -0.005 0.000 0.921 61 E CB 0.597 30.294 29.700 -0.004 0.000 0.950 61 E HN 0.430 8.792 8.360 0.004 0.000 0.438 62 N N 1.214 119.909 118.700 -0.007 0.000 2.965 62 N HA -0.333 4.403 4.740 -0.007 0.000 0.232 62 N C -0.746 174.766 175.510 0.004 0.000 0.913 62 N CA 1.653 54.702 53.050 -0.003 0.000 0.981 62 N CB -0.958 37.529 38.487 0.001 0.000 1.077 62 N HN 0.582 8.954 8.380 -0.014 0.000 0.589 63 S N -0.566 115.136 115.700 0.004 0.000 2.584 63 S HA 0.128 4.613 4.470 0.025 0.000 0.273 63 S C 1.763 176.371 174.600 0.014 0.000 1.311 63 S CA -0.304 57.905 58.200 0.015 0.000 1.034 63 S CB 0.878 64.086 63.200 0.013 0.000 0.939 63 S HN -0.638 7.565 8.310 -0.001 0.107 0.513 64 I N 0.414 121.012 120.570 0.047 0.000 2.567 64 I HA -0.220 3.983 4.170 0.055 0.000 0.257 64 I C -0.132 176.049 176.117 0.106 0.000 1.184 64 I CA 2.240 63.591 61.300 0.086 0.000 1.451 64 I CB -0.177 37.916 38.000 0.155 0.000 1.089 64 I HN 0.472 8.717 8.210 0.059 0.000 0.441 65 L N -2.746 118.517 121.223 0.066 0.000 2.585 65 L HA 0.164 4.780 4.340 0.461 0.000 0.226 65 L C 1.006 177.892 176.870 0.027 0.000 1.113 65 L CA -0.248 54.647 54.840 0.091 0.000 0.876 65 L CB -0.440 41.456 42.059 -0.273 0.000 1.072 65 L HN -0.449 7.737 8.230 0.022 0.058 0.468 66 A N -0.013 122.787 122.820 -0.033 0.000 2.015 66 A HA -0.125 4.422 4.320 -0.020 -0.239 0.219 66 A C 1.886 179.420 177.584 -0.084 0.000 1.163 66 A CA 2.706 54.718 52.037 -0.042 0.000 0.646 66 A CB -0.142 18.836 19.000 -0.036 0.000 0.806 66 A HN -0.393 7.566 8.150 -0.030 0.173 0.448 67 Q N -2.615 117.065 119.800 -0.201 0.000 2.311 67 Q HA -0.160 4.056 4.340 -0.206 0.000 0.203 67 Q C 0.667 176.456 176.000 -0.351 0.000 0.954 67 Q CA 2.082 57.685 55.803 -0.333 0.000 0.885 67 Q CB -0.236 28.194 28.738 -0.513 0.000 0.963 67 Q HN 0.152 8.271 8.270 -0.214 0.023 0.471 68 F N -2.143 117.812 119.950 0.009 0.000 2.641 68 F HA 0.236 4.777 4.527 0.024 0.000 0.302 68 F C -0.012 175.808 175.800 0.033 0.000 1.098 68 F CA -2.050 55.968 58.000 0.030 0.000 1.318 68 F CB -0.003 39.038 39.000 0.069 0.000 1.035 68 F HN -0.558 7.498 8.300 -0.118 0.173 0.551 69 A N 0.294 123.186 122.820 0.120 0.000 2.015 69 A HA 0.085 4.466 4.320 0.102 0.000 0.219 69 A C 1.065 178.693 177.584 0.073 0.000 1.163 69 A CA 1.739 53.825 52.037 0.083 0.000 0.646 69 A CB -0.163 18.856 19.000 0.033 0.000 0.806 69 A HN -0.820 7.184 8.150 0.049 0.176 0.448 70 G N -2.816 106.024 108.800 0.066 0.000 2.920 70 G HA2 -0.060 3.923 3.960 0.038 0.000 0.208 70 G HA3 -0.060 3.923 3.960 0.038 0.000 0.208 70 G C -0.144 174.795 174.900 0.065 0.000 1.159 70 G CA -0.445 44.686 45.100 0.051 0.000 0.784 70 G HN 0.129 8.429 8.290 0.063 0.028 0.535 71 E N 0.234 120.495 120.200 0.103 0.000 2.212 71 E HA 0.188 4.577 4.350 0.065 0.000 0.270 71 E C -1.054 175.597 176.600 0.085 0.000 0.956 71 E CA -1.387 55.071 56.400 0.096 0.000 0.825 71 E CB 2.444 32.227 29.700 0.139 0.000 1.167 71 E HN -0.695 7.553 8.360 0.135 0.193 0.400 72 D N 5.470 125.897 120.400 0.045 0.000 2.472 72 D HA -0.021 4.638 4.640 0.031 0.000 0.248 72 D C -0.509 175.805 176.300 0.024 0.000 1.174 72 D CA 0.337 54.352 54.000 0.026 0.000 0.883 72 D CB 0.226 41.025 40.800 -0.002 0.000 1.149 72 D HN 0.182 8.571 8.370 0.032 0.000 0.488 73 P HA -0.250 4.349 4.420 0.299 0.000 0.217 73 P C 0.589 177.697 177.300 -0.320 0.000 1.148 73 P CA 2.389 65.520 63.100 0.052 0.000 0.828 73 P CB 0.140 31.927 31.700 0.144 0.000 0.783 74 V N -3.406 116.392 119.914 -0.194 0.000 2.453 74 V HA -0.298 3.604 4.120 -0.364 0.000 0.247 74 V C 1.833 177.773 176.094 -0.256 0.000 1.048 74 V CA 3.653 65.810 62.300 -0.238 0.000 1.049 74 V CB -0.285 31.496 31.823 -0.069 0.000 0.672 74 V HN -0.074 8.043 8.190 -0.077 0.028 0.457 75 V N 0.419 120.233 119.914 -0.167 0.000 2.379 75 V HA -0.326 3.935 4.120 -0.147 -0.229 0.245 75 V C 1.777 177.754 176.094 -0.196 0.000 1.044 75 V CA 3.356 65.569 62.300 -0.145 0.000 1.036 75 V CB -0.262 31.516 31.823 -0.074 0.000 0.664 75 V HN -0.642 7.478 8.190 -0.116 0.000 0.453 76 A N -0.477 122.236 122.820 -0.178 0.000 2.015 76 A HA -0.222 3.903 4.320 -0.325 0.000 0.219 76 A C 1.952 179.354 177.584 -0.304 0.000 1.163 76 A CA 3.017 54.929 52.037 -0.209 0.000 0.646 76 A CB -0.699 18.374 19.000 0.122 0.000 0.806 76 A HN 0.170 8.244 8.150 -0.127 0.000 0.448 77 L N -1.151 119.776 121.223 -0.493 0.000 2.046 77 L HA -0.294 3.773 4.340 -0.456 0.000 0.208 77 L C 1.560 178.177 176.870 -0.422 0.000 1.077 77 L CA 3.111 57.568 54.840 -0.638 0.000 0.747 77 L CB -0.174 41.303 42.059 -0.970 0.000 0.896 77 L HN -0.379 7.492 8.230 -0.563 0.021 0.432 78 E N -1.476 118.511 120.200 -0.355 0.000 2.072 78 E HA -0.413 3.782 4.350 -0.257 0.000 0.191 78 E C 2.205 178.680 176.600 -0.208 0.000 0.985 78 E CA 3.223 59.471 56.400 -0.252 0.000 0.801 78 E CB -0.551 29.035 29.700 -0.191 0.000 0.750 78 E HN -0.579 7.477 8.360 -0.353 0.093 0.452 79 A N -1.275 121.382 122.820 -0.272 0.000 1.969 79 A HA -0.164 4.072 4.320 -0.141 0.000 0.218 79 A C 1.561 178.993 177.584 -0.254 0.000 1.169 79 A CA 2.682 54.549 52.037 -0.284 0.000 0.635 79 A CB -0.555 18.171 19.000 -0.457 0.000 0.810 79 A HN -0.375 7.588 8.150 -0.312 0.000 0.445 80 A N -1.355 121.271 122.820 -0.323 0.000 1.970 80 A HA -0.088 4.267 4.320 0.058 0.000 0.216 80 A C 2.245 179.835 177.584 0.010 0.000 1.170 80 A CA 2.200 54.190 52.037 -0.078 0.000 0.645 80 A CB -0.452 18.555 19.000 0.011 0.000 0.816 80 A HN -0.389 7.405 8.150 -0.393 0.120 0.447 81 L N -2.395 118.778 121.223 -0.083 0.000 2.056 81 L HA -0.376 3.940 4.340 -0.041 0.000 0.207 81 L C 1.806 178.680 176.870 0.006 0.000 1.078 81 L CA 2.499 57.301 54.840 -0.064 0.000 0.749 81 L CB -0.334 41.640 42.059 -0.141 0.000 0.901 81 L HN -0.201 7.845 8.230 -0.163 0.087 0.433 82 Q N -2.248 117.563 119.800 0.017 0.000 2.079 82 Q HA -0.255 4.113 4.340 0.046 0.000 0.200 82 Q C 0.656 176.762 176.000 0.177 0.000 0.974 82 Q CA 2.043 57.887 55.803 0.068 0.000 0.840 82 Q CB 0.597 29.360 28.738 0.041 0.000 0.898 82 Q HN -0.711 7.542 8.270 -0.028 0.000 0.430 83 F N 0.615 120.584 119.950 0.032 0.000 2.420 83 F HA 0.101 4.668 4.527 0.066 0.000 0.352 83 F C 0.170 176.016 175.800 0.076 0.000 1.108 83 F CA -2.766 55.279 58.000 0.075 0.000 1.162 83 F CB 1.634 40.720 39.000 0.143 0.000 1.118 83 F HN -0.659 7.801 8.300 0.267 0.000 0.510 84 E N 6.863 126.953 120.200 -0.185 0.000 2.153 84 E HA -0.412 3.894 4.350 -0.073 0.000 0.194 84 E C -0.058 176.340 176.600 -0.337 0.000 0.988 84 E CA 2.756 59.032 56.400 -0.207 0.000 0.811 84 E CB -0.573 29.051 29.700 -0.126 0.000 0.746 84 E HN 0.358 8.712 8.360 -0.010 0.000 0.466 85 D N -2.185 117.758 120.400 -0.761 0.000 2.084 85 D HA -0.147 4.305 4.640 -0.312 0.000 0.196 85 D C 2.150 178.316 176.300 -0.223 0.000 0.985 85 D CA 2.798 56.486 54.000 -0.521 0.000 0.826 85 D CB 0.004 40.380 40.800 -0.708 0.000 0.978 85 D HN 0.033 7.495 8.370 -1.478 0.022 0.456 86 T N -3.025 111.435 114.554 -0.157 0.000 3.055 86 T HA -0.151 4.278 4.350 0.132 0.000 0.265 86 T C 1.485 176.261 174.700 0.128 0.000 1.111 86 T CA 2.697 64.868 62.100 0.119 0.000 1.118 86 T CB -0.369 68.718 68.868 0.364 0.000 0.909 86 T HN -0.665 7.355 8.240 -0.367 0.000 0.501 87 R N -0.395 120.148 120.500 0.071 0.000 2.280 87 R HA -0.135 4.307 4.340 0.100 -0.042 0.207 87 R C 1.391 177.802 176.300 0.186 0.000 1.043 87 R CA 2.377 58.537 56.100 0.099 0.000 1.006 87 R CB -0.831 29.507 30.300 0.063 0.000 0.885 87 R HN -0.634 7.585 8.270 -0.003 0.049 0.467 88 E N -0.772 119.530 120.200 0.170 0.000 2.112 88 E HA -0.129 4.434 4.350 0.355 0.000 0.190 88 E C 1.862 178.588 176.600 0.209 0.000 0.979 88 E CA 2.004 58.529 56.400 0.209 0.000 0.814 88 E CB -0.786 28.950 29.700 0.059 0.000 0.762 88 E HN -0.654 7.698 8.360 0.093 0.064 0.460 89 S N -0.511 115.285 115.700 0.160 0.000 2.489 89 S HA -0.082 4.395 4.470 0.013 0.000 0.228 89 S C 1.317 176.021 174.600 0.173 0.000 0.995 89 S CA 1.776 60.041 58.200 0.108 0.000 0.934 89 S CB -0.346 62.948 63.200 0.155 0.000 0.771 89 S HN -0.623 7.780 8.310 0.155 0.000 0.522 90 M N -0.200 119.590 119.600 0.316 0.000 2.374 90 M HA -0.226 4.714 4.480 0.767 0.000 0.264 90 M C 1.713 178.171 176.300 0.262 0.000 1.067 90 M CA 1.721 57.267 55.300 0.408 0.000 1.103 90 M CB -1.261 31.469 32.600 0.216 0.000 1.402 90 M HN -0.629 7.679 8.290 0.267 0.143 0.444 91 H N -1.755 117.396 119.070 0.136 0.000 2.456 91 H HA -0.134 4.456 4.556 0.056 0.000 0.296 91 H C 2.017 177.323 175.328 -0.038 0.000 1.079 91 H CA 3.664 59.737 56.048 0.041 0.000 1.322 91 H CB -0.142 29.623 29.762 0.006 0.000 1.388 91 H HN -0.600 7.811 8.280 0.263 0.026 0.538 92 A N -0.744 122.059 122.820 -0.028 0.000 1.930 92 A HA -0.154 4.093 4.320 -0.121 0.000 0.215 92 A C 1.022 178.467 177.584 -0.232 0.000 1.176 92 A CA 2.022 53.926 52.037 -0.221 0.000 0.632 92 A CB -0.269 18.468 19.000 -0.439 0.000 0.819 92 A HN -0.544 7.439 8.150 -0.019 0.156 0.445 93 F N -5.441 114.593 119.950 0.139 0.000 2.512 93 F HA -0.023 4.580 4.527 0.127 0.000 0.296 93 F C -0.057 175.747 175.800 0.006 0.000 1.110 93 F CA 0.051 58.146 58.000 0.158 0.000 1.446 93 F CB 0.176 39.368 39.000 0.320 0.000 1.092 93 F HN -0.834 7.350 8.300 -0.022 0.103 0.554 94 C N 1.853 121.175 119.300 0.036 0.000 2.595 94 C HA 0.107 4.275 4.460 -0.774 -0.172 0.374 94 C C 1.079 175.867 174.990 -0.336 0.000 1.250 94 C CA -0.889 57.877 59.018 -0.420 0.000 1.595 94 C CB -1.535 25.909 27.740 -0.494 0.000 2.257 94 C HN -0.333 7.972 8.230 0.125 0.000 0.568 95 V N 5.830 125.469 119.914 -0.459 0.000 2.427 95 V HA -0.220 3.732 4.120 -0.280 0.000 0.248 95 V C -0.018 175.860 176.094 -0.360 0.000 1.051 95 V CA 2.701 64.735 62.300 -0.443 0.000 1.048 95 V CB 0.247 31.564 31.823 -0.842 0.000 0.666 95 V HN 0.284 8.124 8.190 -0.584 0.000 0.456 96 G N -6.356 102.201 108.800 -0.405 0.000 2.340 96 G HA2 0.094 3.922 3.960 -0.220 0.000 0.299 96 G HA3 0.094 4.009 3.960 -0.229 -0.092 0.299 96 G C -3.430 171.311 174.900 -0.264 0.000 1.291 96 G CA -0.021 44.914 45.100 -0.274 0.000 0.841 96 G HN -0.947 7.031 8.290 -0.521 0.000 0.500 97 Q N -0.005 119.696 119.800 -0.164 0.000 2.261 97 Q HA 0.255 4.606 4.340 -0.125 -0.086 0.252 97 Q C -1.261 174.711 176.000 -0.047 0.000 0.915 97 Q CA -1.197 54.541 55.803 -0.107 0.000 0.915 97 Q CB 2.867 31.558 28.738 -0.078 0.000 1.204 97 Q HN 0.094 8.281 8.270 -0.139 0.000 0.421 98 Y N 7.381 127.602 120.300 -0.133 0.000 2.319 98 Y HA 0.156 4.820 4.550 -0.088 -0.168 0.328 98 Y C -1.659 174.206 175.900 -0.058 0.000 1.133 98 Y CA 1.162 59.208 58.100 -0.090 0.000 1.265 98 Y CB 1.089 39.502 38.460 -0.079 0.000 1.218 98 Y HN -0.116 8.097 8.280 0.077 0.113 0.508 99 L N 6.459 127.361 121.223 -0.536 0.000 2.439 99 L HA 0.344 4.540 4.340 -0.239 0.000 0.270 99 L C -0.836 175.687 176.870 -0.579 0.000 0.972 99 L CA -1.264 53.342 54.840 -0.390 0.000 0.836 99 L CB 3.686 45.622 42.059 -0.205 0.000 1.255 99 L HN 0.239 8.023 8.230 -0.744 0.000 0.404 100 E N 5.980 125.948 120.200 -0.387 0.000 2.383 100 E HA 0.097 4.220 4.350 -0.379 0.000 0.264 100 E C -0.487 176.020 176.600 -0.155 0.000 1.050 100 E CA -1.501 54.746 56.400 -0.254 0.000 0.896 100 E CB 0.353 30.027 29.700 -0.044 0.000 0.982 100 E HN 0.347 8.571 8.360 -0.227 0.000 0.424 101 P HA -0.310 4.068 4.420 -0.071 0.000 0.215 101 P C 0.631 177.907 177.300 -0.041 0.000 1.157 101 P CA 2.930 65.993 63.100 -0.062 0.000 0.874 101 P CB 0.307 31.988 31.700 -0.031 0.000 0.790 102 D N -3.998 116.387 120.400 -0.025 0.000 2.144 102 D HA -0.288 4.345 4.640 -0.012 0.000 0.200 102 D C 2.416 178.705 176.300 -0.018 0.000 0.978 102 D CA 2.734 56.726 54.000 -0.014 0.000 0.833 102 D CB -0.199 40.601 40.800 0.000 0.000 0.961 102 D HN 0.168 8.526 8.370 -0.020 0.000 0.470 103 Q N -0.830 118.954 119.800 -0.027 0.000 2.061 103 Q HA -0.217 4.115 4.340 -0.013 0.000 0.204 103 Q C 1.644 177.628 176.000 -0.028 0.000 0.984 103 Q CA 2.375 58.163 55.803 -0.025 0.000 0.846 103 Q CB -0.390 28.329 28.738 -0.032 0.000 0.902 103 Q HN 0.223 8.341 8.270 -0.036 0.130 0.421 104 E N -3.787 116.389 120.200 -0.039 0.000 2.474 104 E HA 0.038 4.371 4.350 -0.029 0.000 0.194 104 E C 0.838 177.422 176.600 -0.026 0.000 1.041 104 E CA 0.312 56.691 56.400 -0.035 0.000 0.874 104 E CB -0.095 29.579 29.700 -0.045 0.000 0.914 104 E HN -0.577 7.753 8.360 -0.051 0.000 0.498 105 G N 0.266 109.051 108.800 -0.024 0.000 3.523 105 G HA2 0.092 4.042 3.960 -0.017 0.000 0.270 105 G HA3 0.092 4.041 3.960 -0.018 0.000 0.270 105 G C -1.371 173.521 174.900 -0.012 0.000 1.134 105 G CA -0.359 44.730 45.100 -0.018 0.000 0.825 105 G HN -0.452 7.646 8.290 -0.027 0.176 0.534 106 V N -1.050 118.857 119.914 -0.012 0.000 2.760 106 V HA 0.246 4.362 4.120 -0.007 0.000 0.309 106 V C -1.073 175.016 176.094 -0.008 0.000 1.077 106 V CA -1.652 60.643 62.300 -0.008 0.000 0.910 106 V CB 2.072 33.892 31.823 -0.006 0.000 1.008 106 V HN -0.771 7.322 8.190 -0.014 0.088 0.424 107 T N 6.440 120.991 114.554 -0.006 0.000 2.729 107 T HA 0.138 4.484 4.350 -0.006 0.000 0.296 107 T C -0.454 174.243 174.700 -0.004 0.000 0.928 107 T CA -0.468 61.629 62.100 -0.005 0.000 1.045 107 T CB 0.015 68.880 68.868 -0.005 0.000 0.902 107 T HN 0.122 8.359 8.240 -0.005 0.000 0.500 108 I N 9.348 129.916 120.570 -0.004 0.000 2.306 108 I HA 0.293 4.461 4.170 -0.002 0.000 0.288 108 I C -1.527 174.588 176.117 -0.002 0.000 1.036 108 I CA -2.763 58.536 61.300 -0.003 0.000 1.221 108 I CB 0.595 38.593 38.000 -0.002 0.000 1.385 108 I HN 0.345 8.552 8.210 -0.005 0.000 0.472 109 P HA 0.179 4.598 4.420 -0.002 0.000 0.272 109 P C -1.099 176.200 177.300 -0.001 0.000 1.223 109 P CA -0.681 62.418 63.100 -0.001 0.000 0.784 109 P CB 0.899 32.598 31.700 -0.001 0.000 0.923 110 D N 2.035 122.434 120.400 -0.001 0.000 2.498 110 D HA -0.055 4.584 4.640 -0.000 0.000 0.229 110 D C -1.004 175.296 176.300 -0.000 0.000 1.188 110 D CA 0.511 54.511 54.000 -0.001 0.000 1.028 110 D CB -0.826 39.973 40.800 -0.001 0.000 1.087 110 D HN 0.230 8.600 8.370 -0.001 0.000 0.510 111 L N 1.590 122.814 121.223 0.000 0.000 3.017 111 L HA 0.309 4.650 4.340 0.001 0.000 0.265 111 L C -0.193 176.678 176.870 0.001 0.000 1.128 111 L CA 0.093 54.933 54.840 0.001 0.000 0.984 111 L CB 1.816 43.876 42.059 0.001 0.000 1.464 111 L HN -0.317 7.886 8.230 0.000 0.027 0.556 112 G N 0.000 108.801 108.800 0.001 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 112 G CA 0.000 45.101 45.100 0.002 0.000 0.502 112 G HN 0.000 8.290 8.290 0.001 0.000 0.925