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 3l45_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 4.602 4.640 -0.064 0.000 0.175 1 D C 0.000 176.247 176.300 -0.089 0.000 2.045 1 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 1 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 2 K N -1.208 119.115 120.400 -0.128 0.000 2.397 2 K HA 0.245 4.530 4.320 -0.058 0.000 0.202 2 K C -1.448 174.987 176.600 -0.275 0.000 1.022 2 K CA -0.263 55.944 56.287 -0.133 0.000 1.141 2 K CB 1.066 33.513 32.500 -0.088 0.000 0.857 2 K HN 0.569 8.732 8.250 -0.145 0.000 0.514 3 A N -1.590 121.031 122.820 -0.331 0.000 2.589 3 A HA 0.474 4.715 4.320 -0.454 -0.193 0.296 3 A C -1.249 176.137 177.584 -0.331 0.000 1.062 3 A CA -0.823 50.929 52.037 -0.475 0.000 0.686 3 A CB 1.835 20.338 19.000 -0.829 0.000 1.282 3 A HN -0.304 7.591 8.150 -0.254 0.102 0.404 4 T N 0.439 114.810 114.554 -0.304 0.000 2.950 4 T HA 0.403 4.641 4.350 -0.187 0.000 0.288 4 T C -0.167 174.393 174.700 -0.234 0.000 1.035 4 T CA -0.904 61.069 62.100 -0.211 0.000 1.028 4 T CB 0.817 69.596 68.868 -0.148 0.000 1.109 4 T HN -0.110 nan 8.240 nan 0.000 0.514 5 I N 3.746 124.214 120.570 -0.170 0.000 2.420 5 I HA 0.416 4.438 4.170 -0.248 0.000 0.282 5 I C -1.562 174.484 176.117 -0.119 0.000 1.019 5 I CA -2.004 59.193 61.300 -0.171 0.000 1.130 5 I CB 1.652 39.595 38.000 -0.096 0.000 1.262 5 I HN 0.114 nan 8.210 nan 0.000 0.454 6 P HA -0.082 4.279 4.420 -0.098 0.000 0.216 6 P C -0.880 176.379 177.300 -0.069 0.000 1.150 6 P CA 0.871 63.909 63.100 -0.103 0.000 0.837 6 P CB 0.498 32.125 31.700 -0.122 0.000 0.786 7 S N -2.302 113.391 115.700 -0.012 0.000 2.672 7 S HA 0.104 4.595 4.470 0.036 0.000 0.291 7 S C -0.040 174.678 174.600 0.196 0.000 1.145 7 S CA -1.721 56.531 58.200 0.086 0.000 1.013 7 S CB 0.827 64.118 63.200 0.151 0.000 1.017 7 S HN -0.204 8.089 8.310 -0.029 0.000 0.487 8 E N 5.412 125.705 120.200 0.156 0.000 2.150 8 E HA -0.143 4.353 4.350 0.244 0.000 0.193 8 E C 0.131 176.861 176.600 0.217 0.000 0.985 8 E CA 1.709 58.221 56.400 0.187 0.000 0.814 8 E CB 0.102 29.856 29.700 0.090 0.000 0.752 8 E HN 0.367 8.787 8.360 0.099 0.000 0.466 9 S N 0.314 116.133 115.700 0.198 0.000 2.585 9 S HA 0.286 4.818 4.470 0.102 0.000 0.277 9 S C -1.964 172.795 174.600 0.265 0.000 1.241 9 S CA -2.801 55.500 58.200 0.168 0.000 1.041 9 S CB 0.895 64.169 63.200 0.124 0.000 0.987 9 S HN -0.804 7.589 8.310 0.181 0.025 0.512 10 P HA 0.406 5.025 4.420 0.080 -0.151 0.272 10 P C -1.216 176.186 177.300 0.170 0.000 1.240 10 P CA -0.203 62.953 63.100 0.092 0.000 0.791 10 P CB 0.598 32.287 31.700 -0.018 0.000 0.978 11 F N -5.316 114.698 119.950 0.106 0.000 2.675 11 F HA 0.357 4.919 4.527 0.057 0.000 0.324 11 F C -1.902 173.939 175.800 0.068 0.000 1.106 11 F CA -2.784 55.259 58.000 0.072 0.000 0.970 11 F CB 1.638 40.674 39.000 0.060 0.000 1.385 11 F HN 0.338 8.247 8.300 -0.653 0.000 0.489 12 A N -1.744 121.247 122.820 0.284 0.000 2.407 12 A HA 0.227 4.715 4.320 0.089 -0.115 0.248 12 A C 0.961 178.646 177.584 0.169 0.000 1.082 12 A CA -1.105 51.027 52.037 0.160 0.000 0.785 12 A CB 0.524 19.606 19.000 0.137 0.000 1.020 12 A HN 0.068 8.725 8.150 0.346 -0.299 0.489 13 A N 3.123 125.996 122.820 0.088 0.000 1.978 13 A HA -0.313 4.051 4.320 0.074 0.000 0.220 13 A C 1.406 179.058 177.584 0.113 0.000 1.170 13 A CA 3.213 55.301 52.037 0.085 0.000 0.636 13 A CB -0.298 18.737 19.000 0.058 0.000 0.810 13 A HN 0.328 8.518 8.150 0.065 0.000 0.448 14 A N -5.588 117.292 122.820 0.101 0.000 2.168 14 A HA -0.199 4.164 4.320 0.072 0.000 0.215 14 A C 0.545 178.189 177.584 0.100 0.000 1.152 14 A CA 1.311 53.399 52.037 0.085 0.000 0.716 14 A CB -0.847 18.191 19.000 0.064 0.000 0.794 14 A HN 0.327 8.516 8.150 0.093 0.016 0.465 15 E N -2.570 117.726 120.200 0.159 0.000 2.479 15 E HA -0.011 4.386 4.350 0.077 0.000 0.193 15 E C -0.032 176.661 176.600 0.156 0.000 1.049 15 E CA -0.606 55.882 56.400 0.147 0.000 0.870 15 E CB 0.204 30.008 29.700 0.173 0.000 0.944 15 E HN -0.418 7.855 8.360 0.199 0.207 0.492 16 V N 0.739 120.783 119.914 0.217 0.000 2.637 16 V HA -0.240 4.079 4.120 0.332 0.000 0.296 16 V C -0.110 176.036 176.094 0.085 0.000 1.046 16 V CA 0.410 62.839 62.300 0.215 0.000 1.066 16 V CB 0.487 32.425 31.823 0.193 0.000 0.968 16 V HN -0.845 7.293 8.190 0.195 0.169 0.483 17 A N 8.469 131.317 122.820 0.046 0.000 2.498 17 A HA -0.139 4.175 4.320 -0.010 0.000 0.239 17 A C -1.013 176.579 177.584 0.012 0.000 1.068 17 A CA -0.283 51.757 52.037 0.004 0.000 0.766 17 A CB 0.450 19.438 19.000 -0.020 0.000 1.003 17 A HN 0.111 8.297 8.150 0.060 0.000 0.497 18 D N 1.387 121.790 120.400 0.004 0.000 2.506 18 D HA -0.271 4.376 4.640 0.011 0.000 0.234 18 D C 1.057 177.358 176.300 0.002 0.000 1.143 18 D CA 1.482 55.485 54.000 0.005 0.000 0.871 18 D CB 0.789 41.590 40.800 0.001 0.000 1.190 18 D HN -0.104 8.264 8.370 -0.003 0.000 0.459 19 G N 0.006 108.808 108.800 0.003 0.000 2.338 19 G HA2 -0.349 3.611 3.960 0.000 0.000 0.296 19 G HA3 -0.349 3.609 3.960 -0.002 0.000 0.296 19 G C -1.325 173.573 174.900 -0.004 0.000 1.040 19 G CA 0.515 45.615 45.100 -0.001 0.000 1.004 19 G HN 0.287 8.581 8.290 0.006 0.000 0.509 20 A N -2.026 120.794 122.820 0.001 0.000 2.322 20 A HA -0.022 4.294 4.320 -0.007 0.000 0.269 20 A C -0.723 176.848 177.584 -0.022 0.000 1.094 20 A CA -0.411 51.623 52.037 -0.004 0.000 0.807 20 A CB 1.647 20.657 19.000 0.017 0.000 1.047 20 A HN -0.564 7.590 8.150 0.007 0.000 0.487 21 I N 1.855 122.397 120.570 -0.046 0.000 2.282 21 I HA 0.076 4.216 4.170 -0.050 0.000 0.290 21 I C -1.272 174.770 176.117 -0.124 0.000 1.090 21 I CA -0.347 60.910 61.300 -0.072 0.000 1.231 21 I CB 0.049 38.001 38.000 -0.080 0.000 1.434 21 I HN -0.025 8.156 8.210 -0.048 0.000 0.487 22 V N 7.420 127.281 119.914 -0.089 0.000 2.509 22 V HA 0.557 4.797 4.120 -0.152 -0.211 0.284 22 V C -0.069 175.959 176.094 -0.110 0.000 1.047 22 V CA -1.320 60.921 62.300 -0.099 0.000 0.952 22 V CB 0.775 32.581 31.823 -0.029 0.000 0.988 22 V HN 0.003 8.161 8.190 -0.054 0.000 0.469 23 V N 7.784 127.600 119.914 -0.162 0.000 2.407 23 V HA 0.109 4.231 4.120 0.002 0.000 0.291 23 V C -1.700 174.453 176.094 0.098 0.000 1.018 23 V CA -1.453 60.811 62.300 -0.060 0.000 0.842 23 V CB 2.426 34.139 31.823 -0.184 0.000 0.996 23 V HN 0.680 8.741 8.190 -0.215 0.000 0.426 24 D N 7.538 128.015 120.400 0.128 0.000 2.283 24 D HA 0.350 5.212 4.640 0.146 -0.135 0.248 24 D C -0.925 175.493 176.300 0.196 0.000 1.072 24 D CA 0.039 54.126 54.000 0.145 0.000 0.929 24 D CB 1.934 42.791 40.800 0.095 0.000 1.182 24 D HN 0.370 8.800 8.370 0.101 0.000 0.433 25 I N 0.021 120.687 120.570 0.161 0.000 2.418 25 I HA 0.604 4.978 4.170 0.051 -0.174 0.287 25 I C -2.033 174.097 176.117 0.021 0.000 1.008 25 I CA -1.307 60.030 61.300 0.062 0.000 1.104 25 I CB 1.626 39.636 38.000 0.017 0.000 1.264 25 I HN 0.282 8.582 8.210 0.148 0.000 0.438 26 A N 5.379 128.188 122.820 -0.018 0.000 2.605 26 A HA 0.381 4.734 4.320 0.055 0.000 0.294 26 A C -1.111 176.474 177.584 0.001 0.000 1.062 26 A CA -0.382 51.668 52.037 0.022 0.000 0.682 26 A CB 3.580 22.605 19.000 0.041 0.000 1.278 26 A HN 0.558 8.678 8.150 -0.051 0.000 0.410 27 K N -0.463 119.954 120.400 0.027 0.000 3.071 27 K HA -0.425 3.911 4.320 0.027 0.000 0.265 27 K C 0.206 176.809 176.600 0.006 0.000 1.060 27 K CA 0.270 56.568 56.287 0.019 0.000 0.767 27 K CB -3.278 29.229 32.500 0.012 0.000 1.241 27 K HN 0.562 8.982 8.250 0.048 -0.142 0.486 28 M N -7.392 112.212 119.600 0.005 0.000 2.576 28 M HA -0.469 3.981 4.480 -0.051 0.000 0.200 28 M C -1.929 174.316 176.300 -0.092 0.000 0.487 28 M CA 0.580 55.870 55.300 -0.016 0.000 0.553 28 M CB -3.217 29.441 32.600 0.096 0.000 2.042 28 M HN 0.106 nan 8.290 nan 0.000 0.758 29 K N -3.563 116.728 120.400 -0.181 0.000 2.508 29 K HA 0.253 4.460 4.320 -0.188 0.000 0.260 29 K C -2.390 174.082 176.600 -0.213 0.000 0.949 29 K CA -1.507 54.682 56.287 -0.163 0.000 0.834 29 K CB 4.010 36.500 32.500 -0.017 0.000 1.365 29 K HN -0.615 7.405 8.250 -0.182 0.121 0.437 30 Y N 1.311 121.633 120.300 0.037 0.000 2.393 30 Y HA 0.042 4.775 4.550 0.129 -0.106 0.338 30 Y C 0.792 176.756 175.900 0.106 0.000 1.029 30 Y CA 0.838 59.012 58.100 0.122 0.000 1.239 30 Y CB -0.814 37.780 38.460 0.223 0.000 1.170 30 Y HN 0.573 8.860 8.280 0.011 0.000 0.515 31 E N 3.660 123.999 120.200 0.232 0.000 2.204 31 E HA -0.201 4.217 4.350 0.113 0.000 0.195 31 E C 1.217 177.903 176.600 0.143 0.000 0.990 31 E CA 1.863 58.351 56.400 0.147 0.000 0.821 31 E CB 0.084 29.849 29.700 0.108 0.000 0.750 31 E HN 0.408 8.913 8.360 0.242 0.000 0.477 32 T N 1.603 116.266 114.554 0.182 0.000 3.155 32 T HA 0.408 4.828 4.350 0.117 0.000 0.384 32 T C -1.884 172.925 174.700 0.182 0.000 1.351 32 T CA -2.062 60.126 62.100 0.146 0.000 1.198 32 T CB 0.480 69.413 68.868 0.109 0.000 1.106 32 T HN -0.465 nan 8.240 nan 0.000 0.564 33 P HA 0.027 4.542 4.420 0.157 0.000 0.233 33 P C -1.483 175.858 177.300 0.068 0.000 1.167 33 P CA 0.626 63.799 63.100 0.121 0.000 0.770 33 P CB 0.632 32.388 31.700 0.094 0.000 0.837 34 E N -1.379 118.875 120.200 0.091 0.000 2.402 34 E HA 0.135 4.671 4.350 0.038 -0.163 0.244 34 E C -0.466 176.203 176.600 0.116 0.000 0.945 34 E CA -0.837 55.610 56.400 0.079 0.000 0.774 34 E CB 0.651 30.409 29.700 0.096 0.000 1.296 34 E HN -0.359 8.010 8.360 0.107 0.055 0.414 35 L N 7.529 128.789 121.223 0.061 0.000 2.317 35 L HA 0.433 4.843 4.340 0.116 0.000 0.281 35 L C -2.047 174.780 176.870 -0.071 0.000 1.024 35 L CA -0.555 54.316 54.840 0.051 0.000 0.810 35 L CB 1.783 43.855 42.059 0.022 0.000 1.240 35 L HN 0.198 nan 8.230 nan 0.000 0.427 36 H N 5.741 124.798 119.070 -0.022 0.000 2.511 36 H HA 0.668 5.394 4.556 -0.037 -0.193 0.328 36 H C -1.157 174.144 175.328 -0.045 0.000 1.044 36 H CA -0.827 55.202 56.048 -0.032 0.000 1.212 36 H CB 1.472 31.222 29.762 -0.019 0.000 1.428 36 H HN 0.246 8.651 8.280 0.208 0.000 0.483 37 V N -0.691 119.216 119.914 -0.011 0.000 3.167 37 V HA 0.557 4.684 4.120 0.012 0.000 0.310 37 V C -2.422 173.672 176.094 -0.001 0.000 1.207 37 V CA -2.541 59.749 62.300 -0.016 0.000 1.059 37 V CB 3.552 35.334 31.823 -0.067 0.000 1.079 37 V HN 0.970 9.115 8.190 -0.075 0.000 0.446 38 K N -0.123 120.286 120.400 0.014 0.000 2.211 38 K HA 0.414 4.753 4.320 0.031 0.000 0.237 38 K C -0.584 176.043 176.600 0.044 0.000 1.002 38 K CA -2.482 53.822 56.287 0.029 0.000 0.885 38 K CB 2.339 34.855 32.500 0.027 0.000 1.136 38 K HN 0.031 8.613 8.250 0.013 -0.324 0.448 39 V N 0.309 120.256 119.914 0.054 0.000 2.617 39 V HA -0.720 3.461 4.120 0.103 0.000 0.304 39 V C 1.389 177.516 176.094 0.056 0.000 1.040 39 V CA 2.711 65.053 62.300 0.071 0.000 1.149 39 V CB -0.729 31.131 31.823 0.061 0.000 0.914 39 V HN 0.244 8.462 8.190 0.047 0.000 0.487 40 G N 6.819 115.659 108.800 0.066 0.000 2.194 40 G HA2 -0.394 3.582 3.960 0.027 0.000 0.236 40 G HA3 -0.394 3.581 3.960 0.025 0.000 0.236 40 G C -0.348 174.576 174.900 0.040 0.000 0.987 40 G CA -0.344 44.779 45.100 0.039 0.000 0.635 40 G HN 0.898 9.246 8.290 0.096 0.000 0.520 41 D N 1.081 121.519 120.400 0.064 0.000 2.339 41 D HA 0.034 4.689 4.640 0.025 0.000 0.245 41 D C -1.159 175.189 176.300 0.080 0.000 1.115 41 D CA 0.797 54.829 54.000 0.053 0.000 0.917 41 D CB 1.401 42.224 40.800 0.039 0.000 1.192 41 D HN -0.501 7.851 8.370 0.078 0.064 0.428 42 T N 3.280 117.852 114.554 0.030 0.000 2.771 42 T HA 0.466 4.995 4.350 0.027 -0.163 0.281 42 T C -0.688 174.004 174.700 -0.015 0.000 0.982 42 T CA 0.436 62.542 62.100 0.010 0.000 0.978 42 T CB 1.216 70.069 68.868 -0.025 0.000 0.930 42 T HN 0.287 8.533 8.240 0.010 0.000 0.447 43 V N 7.599 127.499 119.914 -0.022 0.000 2.472 43 V HA 0.405 4.535 4.120 -0.230 -0.147 0.290 43 V C -1.016 174.883 176.094 -0.325 0.000 1.037 43 V CA -1.563 60.597 62.300 -0.233 0.000 0.908 43 V CB 1.677 33.303 31.823 -0.329 0.000 0.985 43 V HN 0.994 9.214 8.190 0.050 0.000 0.454 44 T N 8.451 122.790 114.554 -0.358 0.000 2.812 44 T HA 0.534 5.047 4.350 -0.027 -0.179 0.282 44 T C -1.203 173.355 174.700 -0.237 0.000 0.990 44 T CA -0.407 61.595 62.100 -0.162 0.000 0.960 44 T CB 2.006 70.875 68.868 0.002 0.000 0.948 44 T HN 0.674 8.696 8.240 -0.363 0.000 0.438 45 W N 5.962 127.300 121.300 0.063 0.000 2.417 45 W HA 0.699 5.644 4.660 0.099 -0.226 0.317 45 W C -0.991 175.560 176.519 0.052 0.000 1.121 45 W CA -1.022 56.377 57.345 0.089 0.000 1.208 45 W CB 2.670 32.208 29.460 0.129 0.000 1.253 45 W HN 0.940 9.410 8.180 0.483 0.000 0.533 46 I N 0.786 121.500 120.570 0.240 0.000 2.466 46 I HA 0.304 4.703 4.170 0.103 -0.168 0.289 46 I C -1.753 174.461 176.117 0.162 0.000 1.026 46 I CA -1.509 59.876 61.300 0.142 0.000 1.078 46 I CB 2.969 41.019 38.000 0.084 0.000 1.249 46 I HN 0.498 8.861 8.210 0.255 0.000 0.429 47 N N 6.428 125.211 118.700 0.138 0.000 2.411 47 N HA 0.062 4.907 4.740 0.174 0.000 0.259 47 N C 0.033 175.611 175.510 0.113 0.000 1.103 47 N CA -0.146 52.995 53.050 0.152 0.000 0.954 47 N CB 0.953 39.537 38.487 0.163 0.000 1.085 47 N HN 0.349 8.792 8.380 0.104 0.000 0.485 48 R N 4.170 124.736 120.500 0.110 0.000 2.393 48 R HA 0.286 4.836 4.340 0.070 -0.168 0.244 48 R C -0.761 175.585 176.300 0.077 0.000 0.920 48 R CA -1.388 54.760 56.100 0.081 0.000 1.076 48 R CB -0.455 29.887 30.300 0.070 0.000 1.119 48 R HN 0.334 8.677 8.270 0.121 0.000 0.524 49 E N -2.516 117.744 120.200 0.100 0.000 2.369 49 E HA 0.174 4.560 4.350 0.059 0.000 0.270 49 E C -0.919 175.715 176.600 0.056 0.000 0.909 49 E CA -1.895 54.554 56.400 0.082 0.000 0.775 49 E CB 3.010 32.773 29.700 0.105 0.000 1.270 49 E HN -0.697 7.944 8.360 0.133 -0.202 0.445 50 A N 0.523 123.358 122.820 0.026 0.000 2.019 50 A HA -0.205 4.118 4.320 0.006 0.000 0.219 50 A C -0.221 177.341 177.584 -0.036 0.000 1.164 50 A CA 2.426 54.464 52.037 0.001 0.000 0.644 50 A CB -0.381 18.619 19.000 0.001 0.000 0.805 50 A HN 0.443 8.610 8.150 0.027 0.000 0.449 51 M N -0.928 118.631 119.600 -0.068 0.000 2.227 51 M HA 0.137 4.551 4.480 -0.110 0.000 0.349 51 M C -2.700 173.402 176.300 -0.329 0.000 1.443 51 M CA -4.164 51.034 55.300 -0.171 0.000 1.110 51 M CB 0.628 33.107 32.600 -0.202 0.000 1.773 51 M HN -0.571 7.677 8.290 -0.030 0.024 0.463 52 P HA 0.285 4.830 4.420 -0.120 -0.197 0.271 52 P C -1.472 175.627 177.300 -0.335 0.000 1.218 52 P CA -0.354 62.619 63.100 -0.210 0.000 0.780 52 P CB 0.875 32.501 31.700 -0.124 0.000 0.901 53 H N -0.716 118.351 119.070 -0.005 0.000 2.985 53 H HA 0.443 4.972 4.556 -0.046 0.000 0.360 53 H C -1.206 174.080 175.328 -0.071 0.000 1.221 53 H CA -0.924 55.111 56.048 -0.023 0.000 1.121 53 H CB 5.268 35.033 29.762 0.005 0.000 1.854 53 H HN -0.114 8.191 8.280 0.041 0.000 0.551 54 N N -0.985 117.746 118.700 0.051 0.000 3.278 54 N HA 0.151 4.828 4.740 -0.106 0.000 0.307 54 N C -2.638 172.804 175.510 -0.114 0.000 1.551 54 N CA -1.546 51.444 53.050 -0.100 0.000 0.794 54 N CB 2.912 41.276 38.487 -0.206 0.000 1.770 54 N HN -0.194 8.239 8.380 0.088 0.000 0.612 55 V N -7.942 111.797 119.914 -0.291 0.000 2.656 55 V HA 0.507 4.584 4.120 -0.288 -0.129 0.307 55 V C -2.141 173.770 176.094 -0.304 0.000 1.051 55 V CA -1.782 60.252 62.300 -0.443 0.000 0.893 55 V CB 3.194 34.397 31.823 -1.033 0.000 0.999 55 V HN 0.111 8.101 8.190 -0.333 0.000 0.426 56 H N 6.028 124.782 119.070 -0.526 0.000 2.840 56 H HA 0.619 5.242 4.556 -0.180 -0.175 0.340 56 H C -1.599 173.470 175.328 -0.433 0.000 1.004 56 H CA -2.966 52.832 56.048 -0.416 0.000 1.288 56 H CB 3.690 33.064 29.762 -0.646 0.000 1.607 56 H HN 0.416 8.437 8.280 -0.433 0.000 0.522 57 F N 6.526 126.603 119.950 0.211 0.000 2.427 57 F HA 0.346 4.988 4.527 0.192 0.000 0.346 57 F C -0.562 175.376 175.800 0.229 0.000 1.120 57 F CA -1.422 56.693 58.000 0.191 0.000 1.033 57 F CB 2.061 41.146 39.000 0.142 0.000 1.126 57 F HN 0.918 9.438 8.300 0.548 0.108 0.462 58 V N 3.924 124.012 119.914 0.289 0.000 3.096 58 V HA -0.225 4.028 4.120 0.220 0.000 0.306 58 V C 1.639 177.858 176.094 0.208 0.000 1.088 58 V CA 0.256 62.681 62.300 0.207 0.000 1.129 58 V CB 1.159 33.049 31.823 0.111 0.000 1.014 58 V HN 0.746 9.080 8.190 0.241 0.000 0.486 59 A N 6.678 129.593 122.820 0.160 0.000 2.565 59 A HA -0.171 4.225 4.320 0.127 0.000 0.237 59 A C 0.292 177.946 177.584 0.117 0.000 1.053 59 A CA 0.604 52.715 52.037 0.125 0.000 0.755 59 A CB -0.268 18.788 19.000 0.093 0.000 0.980 59 A HN 0.370 nan 8.150 nan 0.000 0.506 60 G N 1.651 110.517 108.800 0.110 0.000 2.213 60 G HA2 -0.320 3.732 3.960 0.087 0.000 0.236 60 G HA3 -0.320 3.697 3.960 0.095 0.000 0.236 60 G C -0.533 174.455 174.900 0.146 0.000 0.991 60 G CA 0.057 45.220 45.100 0.106 0.000 0.629 60 G HN 0.357 8.707 8.290 0.100 0.000 0.517 61 V N 1.014 121.045 119.914 0.195 0.000 2.283 61 V HA -0.200 4.095 4.120 0.290 0.000 0.239 61 V C 0.462 176.727 176.094 0.284 0.000 1.035 61 V CA 2.075 64.554 62.300 0.299 0.000 1.018 61 V CB 0.331 32.395 31.823 0.401 0.000 0.658 61 V HN -0.382 7.837 8.190 0.191 0.086 0.459 62 L N -5.055 116.235 121.223 0.111 0.000 2.585 62 L HA 0.116 4.373 4.340 -0.138 0.000 0.226 62 L C -0.721 176.112 176.870 -0.062 0.000 1.113 62 L CA 0.426 55.201 54.840 -0.107 0.000 0.876 62 L CB 0.899 42.727 42.059 -0.384 0.000 1.072 62 L HN -0.087 8.225 8.230 0.136 0.000 0.468 63 G N -5.255 103.553 108.800 0.013 0.000 2.340 63 G HA2 -0.022 3.944 3.960 0.011 0.000 0.299 63 G HA3 -0.022 3.927 3.960 -0.019 0.000 0.299 63 G C -1.158 173.764 174.900 0.036 0.000 1.291 63 G CA 0.086 45.190 45.100 0.008 0.000 0.841 63 G HN -0.954 7.329 8.290 0.059 0.042 0.500 64 E N -0.056 120.159 120.200 0.026 0.000 2.038 64 E HA -0.406 3.968 4.350 0.041 0.000 0.195 64 E C 1.643 178.269 176.600 0.043 0.000 1.000 64 E CA 2.364 58.784 56.400 0.034 0.000 0.803 64 E CB 0.516 30.229 29.700 0.023 0.000 0.750 64 E HN 0.388 8.756 8.360 0.013 0.000 0.448 65 A N 0.373 123.215 122.820 0.037 0.000 2.242 65 A HA 0.153 4.505 4.320 0.053 0.000 0.304 65 A C -1.462 176.165 177.584 0.072 0.000 1.100 65 A CA -0.965 51.101 52.037 0.047 0.000 0.860 65 A CB 0.730 19.749 19.000 0.030 0.000 1.168 65 A HN -0.410 nan 8.150 nan 0.000 0.503 66 A N -1.078 121.799 122.820 0.095 0.000 2.407 66 A HA 0.049 4.526 4.320 0.193 -0.041 0.248 66 A C -0.874 176.775 177.584 0.109 0.000 1.082 66 A CA -0.123 52.006 52.037 0.154 0.000 0.785 66 A CB 0.740 19.868 19.000 0.214 0.000 1.020 66 A HN 0.079 8.278 8.150 0.082 0.000 0.489 67 L N 1.913 123.234 121.223 0.164 0.000 2.313 67 L HA 0.245 4.604 4.340 0.032 0.000 0.273 67 L C -1.816 175.101 176.870 0.079 0.000 1.028 67 L CA -0.984 53.916 54.840 0.100 0.000 0.871 67 L CB 1.560 43.664 42.059 0.076 0.000 1.242 67 L HN 0.391 8.683 8.230 0.273 0.101 0.434 68 K N 7.928 128.254 120.400 -0.124 0.000 2.268 68 K HA 0.170 4.224 4.320 -0.443 0.000 0.276 68 K C -0.101 176.342 176.600 -0.261 0.000 1.080 68 K CA -0.860 55.205 56.287 -0.370 0.000 0.910 68 K CB 0.767 32.929 32.500 -0.563 0.000 1.163 68 K HN 0.187 8.375 8.250 -0.103 0.000 0.465 69 G N 6.082 114.717 108.800 -0.275 0.000 2.594 69 G HA2 0.044 3.753 3.960 -0.418 0.000 0.243 69 G HA3 0.044 3.646 3.960 -0.664 -0.040 0.243 69 G C -1.803 172.808 174.900 -0.482 0.000 1.229 69 G CA -1.299 43.509 45.100 -0.487 0.000 0.843 69 G HN 0.353 8.508 8.290 -0.224 0.000 0.578 70 P HA -0.031 4.238 4.420 -0.251 0.000 0.274 70 P C -1.450 175.670 177.300 -0.299 0.000 1.237 70 P CA -0.756 62.139 63.100 -0.342 0.000 0.793 70 P CB 1.025 32.562 31.700 -0.270 0.000 0.977 71 M N -0.515 118.971 119.600 -0.191 0.000 2.219 71 M HA -0.147 4.359 4.480 -0.148 -0.115 0.353 71 M C 0.133 176.367 176.300 -0.109 0.000 1.304 71 M CA -0.991 54.224 55.300 -0.143 0.000 1.115 71 M CB 0.054 32.584 32.600 -0.117 0.000 1.664 71 M HN -0.088 8.103 8.290 -0.164 0.000 0.459 72 M N 4.902 124.458 119.600 -0.073 0.000 2.209 72 M HA 0.208 4.659 4.480 -0.048 0.000 0.355 72 M C -0.719 175.572 176.300 -0.014 0.000 1.171 72 M CA -0.206 55.073 55.300 -0.035 0.000 1.069 72 M CB 1.635 34.240 32.600 0.007 0.000 1.622 72 M HN 0.637 8.893 8.290 -0.058 0.000 0.459 73 K N 1.557 121.948 120.400 -0.014 0.000 2.179 73 K HA 0.191 4.500 4.320 -0.019 0.000 0.238 73 K C -0.267 176.341 176.600 0.013 0.000 1.033 73 K CA -1.345 54.937 56.287 -0.008 0.000 0.926 73 K CB 1.558 34.052 32.500 -0.009 0.000 1.151 73 K HN 0.262 8.852 8.250 -0.017 -0.350 0.492 74 K N 0.127 120.536 120.400 0.015 0.000 2.489 74 K HA -0.369 4.096 4.320 0.047 -0.117 0.278 74 K C 0.660 177.279 176.600 0.031 0.000 1.000 74 K CA 2.403 58.708 56.287 0.031 0.000 1.012 74 K CB 0.045 32.561 32.500 0.026 0.000 0.903 74 K HN 0.432 8.685 8.250 0.005 0.000 0.485 75 E N -0.518 119.707 120.200 0.041 0.000 2.586 75 E HA -0.402 4.048 4.350 0.043 -0.074 0.259 75 E C -1.339 175.275 176.600 0.023 0.000 1.107 75 E CA 1.629 58.051 56.400 0.037 0.000 0.754 75 E CB -2.969 26.753 29.700 0.037 0.000 1.335 75 E HN 0.192 8.583 8.360 0.052 0.000 0.411 76 Q N -3.683 116.121 119.800 0.008 0.000 2.297 76 Q HA 0.858 5.347 4.340 -0.047 -0.177 0.268 76 Q C -1.759 174.186 176.000 -0.092 0.000 1.045 76 Q CA -1.388 54.389 55.803 -0.042 0.000 0.861 76 Q CB 4.720 33.437 28.738 -0.035 0.000 1.344 76 Q HN -0.703 7.559 8.270 0.023 0.022 0.452 77 A N -0.295 122.345 122.820 -0.300 0.000 2.435 77 A HA 1.111 5.553 4.320 -0.135 -0.203 0.296 77 A C -2.404 174.811 177.584 -0.615 0.000 1.147 77 A CA -2.615 49.167 52.037 -0.425 0.000 0.775 77 A CB 4.440 23.119 19.000 -0.535 0.000 1.340 77 A HN 1.044 8.844 8.150 -0.398 0.111 0.427 78 Y N -0.094 119.968 120.300 -0.397 0.000 2.436 78 Y HA 0.229 4.668 4.550 -0.185 0.000 0.327 78 Y C -2.728 173.291 175.900 0.199 0.000 1.138 78 Y CA 0.094 58.125 58.100 -0.114 0.000 1.042 78 Y CB 3.486 41.954 38.460 0.012 0.000 1.302 78 Y HN 0.220 8.492 8.280 -0.014 0.000 0.439 79 S N 5.406 120.983 115.700 -0.204 0.000 2.568 79 S HA 1.045 5.759 4.470 0.010 -0.238 0.302 79 S C -1.679 172.690 174.600 -0.384 0.000 1.082 79 S CA -1.426 56.696 58.200 -0.131 0.000 1.009 79 S CB 2.731 65.961 63.200 0.050 0.000 1.069 79 S HN 0.401 8.594 8.310 -0.196 0.000 0.500 80 L N 1.030 122.145 121.223 -0.179 0.000 2.455 80 L HA 0.520 4.763 4.340 -0.394 -0.140 0.264 80 L C -1.630 175.040 176.870 -0.333 0.000 0.968 80 L CA -1.064 53.575 54.840 -0.335 0.000 0.827 80 L CB 4.680 46.501 42.059 -0.398 0.000 1.317 80 L HN 0.657 8.847 8.230 -0.066 0.000 0.407 81 T N 5.085 119.407 114.554 -0.386 0.000 2.758 81 T HA 0.477 4.944 4.350 -0.089 -0.170 0.285 81 T C -0.855 173.636 174.700 -0.349 0.000 0.981 81 T CA -0.437 61.525 62.100 -0.230 0.000 0.965 81 T CB 0.685 69.462 68.868 -0.151 0.000 0.927 81 T HN 0.521 8.515 8.240 -0.409 0.000 0.448 82 F N 7.244 127.123 119.950 -0.117 0.000 2.411 82 F HA 0.308 4.868 4.527 -0.207 -0.157 0.350 82 F C 0.662 176.415 175.800 -0.079 0.000 1.114 82 F CA -0.739 57.180 58.000 -0.134 0.000 1.135 82 F CB 0.826 39.764 39.000 -0.103 0.000 1.120 82 F HN 0.378 8.847 8.300 0.282 0.000 0.495 83 T N 0.115 114.692 114.554 0.038 0.000 3.054 83 T HA -0.026 4.347 4.350 0.038 0.000 0.255 83 T C 1.044 175.787 174.700 0.071 0.000 1.035 83 T CA 0.191 62.311 62.100 0.032 0.000 0.941 83 T CB 0.279 69.133 68.868 -0.024 0.000 1.026 83 T HN 0.418 8.509 8.240 -0.046 0.122 0.533 84 E N 1.815 122.094 120.200 0.132 0.000 2.308 84 E HA 0.200 4.618 4.350 0.113 0.000 0.275 84 E C -1.991 174.758 176.600 0.248 0.000 0.890 84 E CA -0.786 55.710 56.400 0.161 0.000 0.754 84 E CB 1.578 31.372 29.700 0.156 0.000 1.207 84 E HN -0.508 nan 8.360 nan 0.000 0.426 85 A N 2.957 125.874 122.820 0.161 0.000 2.466 85 A HA -0.137 4.394 4.320 0.134 -0.130 0.238 85 A C -0.812 176.832 177.584 0.101 0.000 1.074 85 A CA 0.575 52.688 52.037 0.126 0.000 0.774 85 A CB 0.666 19.701 19.000 0.059 0.000 1.015 85 A HN 0.252 8.471 8.150 0.114 0.000 0.498 86 G N -0.769 108.005 108.800 -0.044 0.000 2.359 86 G HA2 -0.086 3.746 3.960 -0.213 0.000 0.293 86 G HA3 -0.086 3.601 3.960 -0.456 0.000 0.293 86 G C -3.417 171.136 174.900 -0.578 0.000 1.300 86 G CA -0.244 44.658 45.100 -0.330 0.000 0.888 86 G HN 0.029 8.307 8.290 -0.019 0.000 0.541 87 T N 2.345 116.505 114.554 -0.657 0.000 2.786 87 T HA 0.607 4.880 4.350 -0.371 -0.145 0.283 87 T C -1.012 173.370 174.700 -0.530 0.000 0.992 87 T CA 0.046 61.869 62.100 -0.461 0.000 0.954 87 T CB 1.103 69.841 68.868 -0.217 0.000 0.934 87 T HN -0.018 7.883 8.240 -0.565 0.000 0.440 88 Y N 7.027 127.405 120.300 0.130 0.000 2.388 88 Y HA 0.111 4.829 4.550 0.281 0.000 0.328 88 Y C -1.428 174.705 175.900 0.389 0.000 0.963 88 Y CA -1.741 56.546 58.100 0.312 0.000 1.240 88 Y CB 1.168 39.889 38.460 0.434 0.000 1.118 88 Y HN 0.846 9.137 8.280 0.017 0.000 0.484 89 D N 3.816 124.432 120.400 0.361 0.000 2.302 89 D HA 0.265 5.094 4.640 0.086 -0.138 0.248 89 D C -0.849 175.511 176.300 0.099 0.000 1.094 89 D CA 0.559 54.657 54.000 0.163 0.000 0.897 89 D CB 1.922 42.752 40.800 0.048 0.000 1.200 89 D HN 0.375 8.925 8.370 0.300 0.000 0.429 90 Y N -2.574 117.565 120.300 -0.268 0.000 2.644 90 Y HA 0.728 5.069 4.550 -0.552 -0.121 0.338 90 Y C -2.399 173.336 175.900 -0.275 0.000 1.119 90 Y CA -2.176 55.554 58.100 -0.617 0.000 1.060 90 Y CB 3.266 40.845 38.460 -1.469 0.000 1.294 90 Y HN 0.722 8.737 8.280 -0.442 0.000 0.472 91 H N -4.991 113.972 119.070 -0.178 0.000 2.960 91 H HA 0.626 5.316 4.556 0.006 -0.130 0.323 91 H C -2.153 173.223 175.328 0.080 0.000 1.326 91 H CA -1.856 54.159 56.048 -0.055 0.000 1.124 91 H CB 3.309 32.994 29.762 -0.128 0.000 1.853 91 H HN 0.352 8.415 8.280 -0.362 0.000 0.536 92 C N 1.213 120.567 119.300 0.091 0.000 2.285 92 C HA 0.324 5.018 4.460 -0.029 -0.251 0.335 92 C C 1.314 176.287 174.990 -0.029 0.000 1.267 92 C CA -2.050 56.969 59.018 0.002 0.000 1.762 92 C CB 1.855 29.605 27.740 0.017 0.000 2.365 92 C HN -0.066 8.282 8.230 0.198 0.000 0.527 93 T N 10.808 125.316 114.554 -0.076 0.000 2.580 93 T HA -0.119 4.373 4.350 0.236 0.000 0.265 93 T C -0.795 173.877 174.700 -0.046 0.000 1.063 93 T CA 4.817 66.948 62.100 0.052 0.000 1.170 93 T CB -2.022 66.858 68.868 0.021 0.000 0.863 93 T HN 0.586 9.104 8.240 -0.118 -0.349 0.418 94 P HA -0.001 4.305 4.420 -0.190 0.000 0.226 94 P C -1.262 175.798 177.300 -0.401 0.000 1.153 94 P CA 1.169 64.047 63.100 -0.370 0.000 0.777 94 P CB 0.251 31.592 31.700 -0.598 0.000 0.794 95 H N -2.062 116.904 119.070 -0.173 0.000 2.380 95 H HA 0.430 4.702 4.556 -0.473 0.000 0.231 95 H C -1.744 173.205 175.328 -0.631 0.000 1.415 95 H CA -3.580 52.134 56.048 -0.557 0.000 1.433 95 H CB 0.062 29.393 29.762 -0.718 0.000 1.544 95 H HN -0.644 7.302 8.280 -0.334 0.133 0.503 96 P HA -0.109 4.476 4.420 0.135 -0.084 0.226 96 P C 0.308 177.556 177.300 -0.086 0.000 1.146 96 P CA 1.526 64.589 63.100 -0.063 0.000 0.773 96 P CB 0.088 31.741 31.700 -0.077 0.000 0.772 97 F N -6.575 113.418 119.950 0.072 0.000 2.451 97 F HA -0.024 4.507 4.527 0.007 0.000 0.299 97 F C -0.503 175.320 175.800 0.037 0.000 1.101 97 F CA -0.201 57.818 58.000 0.032 0.000 1.436 97 F CB -0.998 38.014 39.000 0.020 0.000 1.074 97 F HN -0.348 7.550 8.300 -0.565 0.063 0.553 98 M N 1.952 121.440 119.600 -0.188 0.000 2.105 98 M HA 0.054 4.566 4.480 0.053 0.000 0.350 98 M C -1.430 174.951 176.300 0.135 0.000 1.308 98 M CA 0.471 55.734 55.300 -0.061 0.000 1.108 98 M CB 0.102 32.506 32.600 -0.326 0.000 1.622 98 M HN -0.254 7.551 8.290 -0.531 0.167 0.468 99 R N 2.400 123.000 120.500 0.166 0.000 2.771 99 R HA 0.792 5.277 4.340 -0.022 -0.158 0.274 99 R C -1.037 175.191 176.300 -0.120 0.000 0.987 99 R CA -1.921 54.189 56.100 0.017 0.000 0.908 99 R CB 4.825 35.107 30.300 -0.030 0.000 1.213 99 R HN 0.097 8.457 8.270 0.151 0.000 0.468 100 G N -0.926 107.473 108.800 -0.668 0.000 2.645 100 G HA2 0.662 4.538 3.960 -0.315 0.000 0.292 100 G HA3 0.662 3.984 3.960 -1.064 0.000 0.292 100 G C -3.148 171.271 174.900 -0.801 0.000 1.415 100 G CA 0.170 44.803 45.100 -0.778 0.000 0.785 100 G HN 0.384 8.186 8.290 -0.814 0.000 0.483 101 K N -3.023 117.205 120.400 -0.287 0.000 2.536 101 K HA 0.774 5.313 4.320 0.134 -0.138 0.269 101 K C -2.330 174.405 176.600 0.225 0.000 0.965 101 K CA -1.447 54.861 56.287 0.034 0.000 0.860 101 K CB 4.725 37.220 32.500 -0.008 0.000 1.423 101 K HN 0.776 8.841 8.250 -0.141 0.101 0.438 102 V N 1.592 121.670 119.914 0.274 0.000 2.487 102 V HA 0.754 5.050 4.120 -0.023 -0.190 0.298 102 V C -2.708 173.331 176.094 -0.093 0.000 1.028 102 V CA -2.949 59.382 62.300 0.051 0.000 0.860 102 V CB 3.097 34.905 31.823 -0.026 0.000 0.991 102 V HN 0.297 8.707 8.190 0.367 0.000 0.427 103 V N 10.183 129.932 119.914 -0.275 0.000 2.333 103 V HA 0.315 4.442 4.120 -0.238 -0.149 0.274 103 V C -1.224 174.735 176.094 -0.225 0.000 1.028 103 V CA -1.548 60.557 62.300 -0.324 0.000 0.851 103 V CB 0.607 32.054 31.823 -0.627 0.000 1.000 103 V HN 1.143 9.125 8.190 -0.347 0.000 0.456 104 V N 9.121 128.965 119.914 -0.115 0.000 2.350 104 V HA 0.362 4.627 4.120 -0.075 -0.190 0.276 104 V C -0.725 175.372 176.094 0.005 0.000 1.028 104 V CA -0.449 61.831 62.300 -0.034 0.000 0.860 104 V CB 0.281 32.160 31.823 0.092 0.000 0.990 104 V HN 0.966 9.090 8.190 -0.109 0.000 0.453 105 E N 0.000 120.212 120.200 0.020 0.000 2.725 105 E HA 0.000 4.368 4.350 0.029 0.000 0.291 105 E CA 0.000 56.422 56.400 0.036 0.000 0.976 105 E CB 0.000 29.735 29.700 0.058 0.000 0.812 105 E HN 0.000 8.254 8.360 0.015 0.115 0.440