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 2fi2_1_A DATA FIRST_RESID 35 DATA SEQUENCE GSDPGPEAAR LRFRCFHYEE ATGPQEALAQ LRELCRQWLR PEVRSKEQML DATA SEQUENCE ELLVLEQFLG ALPPEIQARV QGQRPGSPEE AAALVDGLRR EPGG 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 35 G C 0.000 174.907 174.900 0.011 0.000 0.946 35 G CA 0.000 45.106 45.100 0.011 0.000 0.502 36 S N 0.684 116.392 115.700 0.013 0.000 2.671 36 S HA 0.143 4.620 4.470 0.012 0.000 0.270 36 S C -1.693 172.917 174.600 0.017 0.000 1.166 36 S CA -0.456 57.752 58.200 0.014 0.000 0.868 36 S CB 0.911 64.119 63.200 0.014 0.000 1.190 36 S HN 0.017 8.336 8.310 0.014 0.000 0.494 37 D N 2.897 123.308 120.400 0.018 0.000 2.253 37 D HA 0.432 5.086 4.640 0.024 0.000 0.249 37 D C -0.876 175.440 176.300 0.028 0.000 1.049 37 D CA -1.327 52.687 54.000 0.024 0.000 0.929 37 D CB 0.322 41.136 40.800 0.024 0.000 1.176 37 D HN 0.009 8.389 8.370 0.017 0.000 0.437 38 P HA -0.021 4.417 4.420 0.030 0.000 0.222 38 P C -0.694 176.629 177.300 0.037 0.000 1.147 38 P CA 0.158 63.279 63.100 0.034 0.000 0.790 38 P CB 0.736 32.459 31.700 0.039 0.000 0.780 39 G N -1.803 107.024 108.800 0.045 0.000 2.788 39 G HA2 -0.210 3.780 3.960 0.051 0.000 0.686 39 G HA3 -0.210 3.777 3.960 0.046 0.000 0.686 39 G C -1.991 172.958 174.900 0.082 0.000 1.147 39 G CA -0.804 44.328 45.100 0.054 0.000 0.755 39 G HN -0.586 7.675 8.290 0.045 0.056 0.634 40 P HA -0.220 4.507 4.420 0.288 -0.135 0.216 40 P C 1.209 178.628 177.300 0.199 0.000 1.150 40 P CA 1.691 64.933 63.100 0.237 0.000 0.837 40 P CB 0.405 32.247 31.700 0.236 0.000 0.786 41 E N -1.715 118.548 120.200 0.105 0.000 2.047 41 E HA -0.243 4.122 4.350 0.025 0.000 0.191 41 E C 1.705 178.289 176.600 -0.026 0.000 0.987 41 E CA 2.895 59.315 56.400 0.034 0.000 0.799 41 E CB -1.200 28.524 29.700 0.041 0.000 0.752 41 E HN 0.537 8.934 8.360 0.099 0.023 0.449 42 A N -0.889 121.933 122.820 0.004 0.000 2.016 42 A HA -0.062 4.251 4.320 -0.012 0.000 0.217 42 A C 1.917 179.497 177.584 -0.006 0.000 1.162 42 A CA 2.088 54.124 52.037 -0.001 0.000 0.662 42 A CB -1.029 17.982 19.000 0.018 0.000 0.812 42 A HN -0.610 7.557 8.150 0.028 0.000 0.450 43 A N -0.211 122.614 122.820 0.009 0.000 1.902 43 A HA -0.367 3.982 4.320 0.048 0.000 0.217 43 A C 1.441 178.991 177.584 -0.057 0.000 1.181 43 A CA 3.069 55.123 52.037 0.028 0.000 0.623 43 A CB -0.655 18.409 19.000 0.106 0.000 0.818 43 A HN 0.578 8.727 8.150 0.032 0.020 0.443 44 R N -1.599 118.712 120.500 -0.315 0.000 2.115 44 R HA -0.306 3.660 4.340 -0.623 0.000 0.230 44 R C 2.139 178.306 176.300 -0.221 0.000 1.111 44 R CA 3.243 58.968 56.100 -0.625 0.000 0.976 44 R CB -0.074 29.469 30.300 -1.263 0.000 0.870 44 R HN -0.457 7.638 8.270 -0.290 0.000 0.445 45 L N -1.113 120.031 121.223 -0.132 0.000 1.994 45 L HA -0.435 3.865 4.340 -0.066 0.000 0.208 45 L C 2.194 179.072 176.870 0.013 0.000 1.071 45 L CA 3.168 57.977 54.840 -0.051 0.000 0.745 45 L CB -0.655 41.388 42.059 -0.028 0.000 0.892 45 L HN -0.631 7.406 8.230 -0.139 0.110 0.431 46 R N -2.185 118.344 120.500 0.049 0.000 2.096 46 R HA -0.383 4.017 4.340 0.099 0.000 0.235 46 R C 2.673 179.084 176.300 0.185 0.000 1.127 46 R CA 3.191 59.357 56.100 0.110 0.000 0.968 46 R CB -0.237 30.128 30.300 0.108 0.000 0.861 46 R HN -0.220 8.065 8.270 0.026 0.000 0.440 47 F N -0.802 119.135 119.950 -0.022 0.000 2.146 47 F HA -0.222 4.299 4.527 -0.009 0.000 0.298 47 F C 1.416 177.226 175.800 0.017 0.000 1.096 47 F CA 2.468 60.452 58.000 -0.027 0.000 1.275 47 F CB 0.437 39.382 39.000 -0.092 0.000 1.008 47 F HN -0.116 8.204 8.300 0.202 0.101 0.480 48 R N -3.420 117.039 120.500 -0.068 0.000 2.161 48 R HA -0.143 4.040 4.340 -0.262 0.000 0.213 48 R C 1.402 177.686 176.300 -0.026 0.000 1.055 48 R CA 0.859 56.880 56.100 -0.131 0.000 0.996 48 R CB -0.296 29.940 30.300 -0.106 0.000 0.901 48 R HN 0.368 8.539 8.270 0.017 0.109 0.456 49 C N -0.876 118.443 119.300 0.032 0.000 2.500 49 C HA -0.174 4.303 4.460 0.029 0.000 0.273 49 C C -0.495 174.558 174.990 0.105 0.000 1.428 49 C CA 0.972 60.023 59.018 0.055 0.000 1.766 49 C CB 0.111 27.882 27.740 0.051 0.000 1.817 49 C HN -0.071 8.079 8.230 0.040 0.104 0.543 50 F N 1.987 121.919 119.950 -0.030 0.000 2.541 50 F HA -0.171 4.355 4.527 -0.003 0.000 0.378 50 F C -1.075 174.720 175.800 -0.008 0.000 1.068 50 F CA 0.514 58.494 58.000 -0.033 0.000 1.199 50 F CB 0.830 39.784 39.000 -0.076 0.000 1.091 50 F HN -0.897 7.347 8.300 0.200 0.176 0.555 51 H N 6.350 125.156 119.070 -0.440 0.000 2.463 51 H HA 0.119 4.635 4.556 -0.067 0.000 0.332 51 H C -1.850 173.266 175.328 -0.353 0.000 1.127 51 H CA -1.806 54.087 56.048 -0.258 0.000 1.238 51 H CB 1.699 31.337 29.762 -0.207 0.000 1.478 51 H HN -0.133 7.724 8.280 -0.705 0.000 0.499 52 Y N 3.229 123.444 120.300 -0.142 0.000 2.537 52 Y HA -0.090 4.398 4.550 -0.103 0.000 0.339 52 Y C -1.413 174.411 175.900 -0.127 0.000 1.066 52 Y CA 0.164 58.203 58.100 -0.102 0.000 1.357 52 Y CB 0.454 38.940 38.460 0.043 0.000 1.175 52 Y HN 0.184 8.603 8.280 0.231 0.000 0.525 53 E N 6.950 126.707 120.200 -0.739 0.000 2.145 53 E HA 0.272 4.356 4.350 -0.444 0.000 0.262 53 E C -0.585 175.592 176.600 -0.705 0.000 0.883 53 E CA -1.544 54.493 56.400 -0.605 0.000 0.748 53 E CB 1.199 30.632 29.700 -0.446 0.000 1.140 53 E HN 0.126 8.122 8.360 -0.607 0.000 0.417 54 E N 6.551 126.337 120.200 -0.690 0.000 2.209 54 E HA -0.382 3.652 4.350 -0.526 0.000 0.196 54 E C 0.742 177.225 176.600 -0.195 0.000 0.993 54 E CA 3.479 59.620 56.400 -0.433 0.000 0.819 54 E CB -0.580 28.997 29.700 -0.206 0.000 0.745 54 E HN 0.567 8.576 8.360 -0.584 0.000 0.477 55 A N -2.449 120.269 122.820 -0.170 0.000 2.019 55 A HA -0.177 4.105 4.320 -0.063 0.000 0.219 55 A C 1.302 178.846 177.584 -0.068 0.000 1.164 55 A CA 2.191 54.173 52.037 -0.091 0.000 0.644 55 A CB -0.775 18.180 19.000 -0.076 0.000 0.805 55 A HN -0.170 7.820 8.150 -0.207 0.036 0.449 56 T N -2.049 112.451 114.554 -0.089 0.000 3.057 56 T HA -0.003 4.395 4.350 -0.012 -0.055 0.254 56 T C -0.123 174.589 174.700 0.021 0.000 1.094 56 T CA 0.214 62.299 62.100 -0.024 0.000 1.088 56 T CB 0.812 69.675 68.868 -0.008 0.000 0.934 56 T HN -0.405 7.609 8.240 -0.160 0.130 0.497 57 G N 0.083 108.889 108.800 0.010 0.000 2.721 57 G HA2 -0.212 3.862 3.960 0.088 0.000 0.686 57 G HA3 -0.212 3.793 3.960 0.076 0.000 0.686 57 G C -1.736 173.285 174.900 0.203 0.000 1.236 57 G CA -0.744 44.409 45.100 0.088 0.000 0.786 57 G HN -1.058 7.021 8.290 -0.068 0.171 0.616 58 P HA -0.191 4.546 4.420 0.529 0.000 0.217 58 P C 1.201 178.599 177.300 0.164 0.000 1.151 58 P CA 2.170 65.462 63.100 0.320 0.000 0.828 58 P CB 0.356 32.169 31.700 0.188 0.000 0.788 59 Q N -1.542 118.325 119.800 0.112 0.000 2.245 59 Q HA -0.255 4.120 4.340 0.058 0.000 0.201 59 Q C 2.240 178.280 176.000 0.066 0.000 0.955 59 Q CA 3.623 59.468 55.803 0.070 0.000 0.870 59 Q CB -0.806 27.963 28.738 0.051 0.000 0.945 59 Q HN 0.186 8.524 8.270 0.114 0.000 0.461 60 E N 0.676 120.926 120.200 0.083 0.000 2.112 60 E HA -0.228 4.156 4.350 0.056 0.000 0.190 60 E C 1.626 178.285 176.600 0.097 0.000 0.979 60 E CA 2.384 58.830 56.400 0.077 0.000 0.814 60 E CB -0.231 29.512 29.700 0.072 0.000 0.762 60 E HN -0.017 8.400 8.360 0.095 0.000 0.460 61 A N 0.131 123.047 122.820 0.160 0.000 1.933 61 A HA -0.256 4.243 4.320 0.298 0.000 0.218 61 A C 1.975 179.538 177.584 -0.035 0.000 1.175 61 A CA 3.122 55.286 52.037 0.211 0.000 0.628 61 A CB -0.541 18.737 19.000 0.463 0.000 0.814 61 A HN 0.023 8.280 8.150 0.179 0.000 0.444 62 L N -1.932 119.303 121.223 0.020 0.000 2.012 62 L HA -0.481 3.838 4.340 -0.035 0.000 0.210 62 L C 2.085 178.942 176.870 -0.022 0.000 1.073 62 L CA 2.979 57.813 54.840 -0.011 0.000 0.748 62 L CB -0.681 41.389 42.059 0.018 0.000 0.891 62 L HN 0.460 8.553 8.230 0.078 0.184 0.431 63 A N -2.273 120.545 122.820 -0.002 0.000 1.940 63 A HA -0.386 3.934 4.320 0.001 0.000 0.219 63 A C 2.507 180.080 177.584 -0.018 0.000 1.176 63 A CA 3.171 55.208 52.037 -0.000 0.000 0.631 63 A CB -0.909 18.101 19.000 0.016 0.000 0.814 63 A HN -0.299 7.781 8.150 0.018 0.081 0.446 64 Q N -1.682 118.089 119.800 -0.050 0.000 2.020 64 Q HA -0.216 4.116 4.340 -0.012 0.000 0.198 64 Q C 2.664 178.591 176.000 -0.123 0.000 0.974 64 Q CA 2.282 58.040 55.803 -0.076 0.000 0.829 64 Q CB -0.355 28.329 28.738 -0.089 0.000 0.894 64 Q HN -0.584 7.544 8.270 -0.046 0.115 0.433 65 L N -0.425 120.657 121.223 -0.236 0.000 2.042 65 L HA -0.423 3.984 4.340 0.111 0.000 0.210 65 L C 2.715 179.655 176.870 0.117 0.000 1.076 65 L CA 3.545 58.382 54.840 -0.005 0.000 0.749 65 L CB -0.543 41.475 42.059 -0.069 0.000 0.893 65 L HN 0.663 8.577 8.230 -0.346 0.108 0.432 66 R N -0.813 119.703 120.500 0.028 0.000 2.120 66 R HA -0.327 4.015 4.340 0.005 0.000 0.234 66 R C 2.176 178.458 176.300 -0.029 0.000 1.123 66 R CA 3.339 59.439 56.100 0.001 0.000 0.975 66 R CB -0.067 30.232 30.300 -0.002 0.000 0.866 66 R HN 0.475 8.612 8.270 -0.007 0.129 0.446 67 E N -0.438 119.752 120.200 -0.017 0.000 2.051 67 E HA -0.199 4.139 4.350 -0.019 0.000 0.189 67 E C 2.133 178.725 176.600 -0.014 0.000 0.979 67 E CA 2.690 59.082 56.400 -0.013 0.000 0.803 67 E CB -0.223 29.478 29.700 0.001 0.000 0.761 67 E HN -0.769 7.456 8.360 -0.012 0.127 0.451 68 L N -1.263 119.965 121.223 0.008 0.000 2.046 68 L HA -0.241 4.286 4.340 0.045 -0.160 0.208 68 L C 2.609 179.428 176.870 -0.085 0.000 1.077 68 L CA 2.925 57.784 54.840 0.032 0.000 0.747 68 L CB 0.155 42.314 42.059 0.166 0.000 0.896 68 L HN 0.533 8.663 8.230 0.020 0.112 0.432 69 C N -4.279 114.827 119.300 -0.323 0.000 2.432 69 C HA -0.373 3.858 4.460 -0.381 0.000 0.280 69 C C 1.466 176.340 174.990 -0.194 0.000 1.353 69 C CA 2.781 61.511 59.018 -0.480 0.000 1.766 69 C CB -0.578 26.697 27.740 -0.775 0.000 1.924 69 C HN 0.663 8.636 8.230 -0.238 0.115 0.509 70 R N 1.631 122.050 120.500 -0.135 0.000 2.115 70 R HA -0.236 4.017 4.340 -0.145 0.000 0.226 70 R C 1.772 178.040 176.300 -0.054 0.000 1.100 70 R CA 2.870 58.908 56.100 -0.102 0.000 0.980 70 R CB -0.495 29.761 30.300 -0.072 0.000 0.875 70 R HN -0.551 7.532 8.270 -0.118 0.117 0.445 71 Q N -2.923 116.873 119.800 -0.006 0.000 2.369 71 Q HA -0.179 4.170 4.340 0.016 0.000 0.206 71 Q C 2.220 178.281 176.000 0.102 0.000 0.963 71 Q CA 2.451 58.275 55.803 0.036 0.000 0.894 71 Q CB -0.145 28.619 28.738 0.045 0.000 0.965 71 Q HN -0.124 8.021 8.270 -0.014 0.117 0.475 72 W N 0.592 121.816 121.300 -0.127 0.000 2.633 72 W HA -0.179 4.438 4.660 -0.072 0.000 0.295 72 W C 0.026 176.484 176.519 -0.101 0.000 1.133 72 W CA 2.381 59.657 57.345 -0.116 0.000 1.490 72 W CB 0.233 29.586 29.460 -0.178 0.000 1.127 72 W HN -0.594 7.474 8.180 0.125 0.186 0.538 73 L N -4.462 116.503 121.223 -0.429 0.000 2.044 73 L HA -0.163 3.771 4.340 -0.677 0.000 0.205 73 L C 0.068 176.787 176.870 -0.251 0.000 1.075 73 L CA 1.833 56.356 54.840 -0.529 0.000 0.747 73 L CB 0.662 42.375 42.059 -0.576 0.000 0.903 73 L HN 0.026 7.948 8.230 -0.322 0.114 0.435 74 R N -5.245 115.156 120.500 -0.165 0.000 2.877 74 R HA -0.254 4.142 4.340 -0.082 -0.105 0.275 74 R C -1.642 174.601 176.300 -0.096 0.000 0.924 74 R CA -0.521 55.521 56.100 -0.098 0.000 0.715 74 R CB -2.249 28.017 30.300 -0.057 0.000 1.761 74 R HN -0.547 7.524 8.270 -0.167 0.099 0.498 75 P HA -0.153 4.337 4.420 -0.087 -0.122 0.219 75 P C 0.619 177.884 177.300 -0.057 0.000 1.146 75 P CA 1.830 64.882 63.100 -0.080 0.000 0.808 75 P CB -0.057 31.598 31.700 -0.074 0.000 0.779 76 E N -2.921 117.249 120.200 -0.050 0.000 2.118 76 E HA -0.234 4.096 4.350 -0.033 0.000 0.195 76 E C 0.518 177.098 176.600 -0.033 0.000 0.992 76 E CA 2.211 58.589 56.400 -0.036 0.000 0.804 76 E CB -0.372 29.310 29.700 -0.030 0.000 0.741 76 E HN 0.304 8.586 8.360 -0.055 0.044 0.458 77 V N -6.959 112.932 119.914 -0.037 0.000 3.484 77 V HA 0.154 4.259 4.120 -0.026 0.000 0.252 77 V C 0.027 176.099 176.094 -0.038 0.000 1.282 77 V CA -0.103 62.178 62.300 -0.031 0.000 1.104 77 V CB 1.763 33.572 31.823 -0.023 0.000 0.868 77 V HN -0.587 7.448 8.190 -0.045 0.127 0.457 78 R N 0.327 120.796 120.500 -0.053 0.000 2.782 78 R HA 0.363 4.674 4.340 -0.048 0.000 0.258 78 R C -0.981 175.279 176.300 -0.066 0.000 1.055 78 R CA -1.468 54.595 56.100 -0.061 0.000 1.065 78 R CB 2.502 32.753 30.300 -0.080 0.000 1.172 78 R HN 0.138 8.261 8.270 -0.061 0.110 0.510 79 S N -0.459 115.203 115.700 -0.064 0.000 2.767 79 S HA 0.282 4.716 4.470 -0.060 0.000 0.300 79 S C 0.809 175.364 174.600 -0.075 0.000 1.123 79 S CA -1.148 57.015 58.200 -0.061 0.000 0.992 79 S CB 1.946 65.118 63.200 -0.046 0.000 1.138 79 S HN 0.325 8.600 8.310 -0.060 0.000 0.550 80 K N 0.014 120.374 120.400 -0.067 0.000 2.097 80 K HA -0.322 3.944 4.320 -0.089 0.000 0.205 80 K C 1.782 178.339 176.600 -0.072 0.000 1.050 80 K CA 3.044 59.288 56.287 -0.073 0.000 0.938 80 K CB -0.515 31.951 32.500 -0.057 0.000 0.718 80 K HN 0.414 8.630 8.250 -0.056 0.000 0.442 81 E N -2.456 117.709 120.200 -0.058 0.000 2.208 81 E HA -0.309 4.012 4.350 -0.048 0.000 0.193 81 E C 1.846 178.412 176.600 -0.057 0.000 0.988 81 E CA 3.000 59.370 56.400 -0.050 0.000 0.828 81 E CB -1.423 28.255 29.700 -0.038 0.000 0.763 81 E HN 0.367 8.667 8.360 -0.053 0.028 0.478 82 Q N -0.319 119.441 119.800 -0.067 0.000 2.124 82 Q HA -0.235 4.071 4.340 -0.055 0.000 0.202 82 Q C 2.559 178.492 176.000 -0.112 0.000 0.977 82 Q CA 2.696 58.454 55.803 -0.075 0.000 0.850 82 Q CB -0.817 27.875 28.738 -0.078 0.000 0.901 82 Q HN 0.085 8.302 8.270 -0.065 0.014 0.429 83 M N -0.406 119.108 119.600 -0.144 0.000 2.175 83 M HA -0.330 3.971 4.480 -0.299 0.000 0.264 83 M C 2.312 178.523 176.300 -0.148 0.000 1.063 83 M CA 3.832 59.008 55.300 -0.208 0.000 1.119 83 M CB -0.163 32.309 32.600 -0.213 0.000 1.377 83 M HN -0.662 7.443 8.290 -0.125 0.110 0.415 84 L N -0.595 120.574 121.223 -0.091 0.000 1.989 84 L HA -0.519 3.793 4.340 -0.047 0.000 0.211 84 L C 2.223 179.074 176.870 -0.032 0.000 1.071 84 L CA 3.287 58.096 54.840 -0.052 0.000 0.749 84 L CB -0.921 41.115 42.059 -0.038 0.000 0.890 84 L HN 0.118 8.213 8.230 -0.087 0.083 0.431 85 E N -1.573 118.606 120.200 -0.034 0.000 2.038 85 E HA -0.366 3.979 4.350 -0.009 0.000 0.195 85 E C 2.893 179.509 176.600 0.027 0.000 1.000 85 E CA 2.854 59.248 56.400 -0.011 0.000 0.803 85 E CB -0.409 29.281 29.700 -0.016 0.000 0.750 85 E HN -0.425 7.907 8.360 -0.047 0.000 0.448 86 L N -1.704 119.525 121.223 0.011 0.000 2.079 86 L HA -0.280 4.181 4.340 0.202 0.000 0.210 86 L C 2.898 179.895 176.870 0.212 0.000 1.081 86 L CA 2.853 57.759 54.840 0.110 0.000 0.752 86 L CB -0.403 41.602 42.059 -0.090 0.000 0.896 86 L HN 0.157 8.357 8.230 -0.050 0.000 0.433 87 L N -1.201 120.065 121.223 0.072 0.000 2.179 87 L HA -0.161 4.349 4.340 0.284 0.000 0.208 87 L C 1.637 178.598 176.870 0.152 0.000 1.096 87 L CA 2.602 57.523 54.840 0.135 0.000 0.779 87 L CB -0.700 41.371 42.059 0.020 0.000 0.922 87 L HN -0.142 8.064 8.230 -0.033 0.004 0.443 88 V N 0.663 120.638 119.914 0.102 0.000 2.295 88 V HA -0.467 3.718 4.120 0.109 0.000 0.246 88 V C 1.756 177.951 176.094 0.169 0.000 1.049 88 V CA 4.976 67.338 62.300 0.104 0.000 1.024 88 V CB -0.751 31.095 31.823 0.039 0.000 0.648 88 V HN 0.258 8.301 8.190 0.064 0.186 0.447 89 L N -0.393 120.929 121.223 0.166 0.000 2.013 89 L HA -0.463 4.009 4.340 0.221 0.000 0.212 89 L C 1.760 178.790 176.870 0.266 0.000 1.073 89 L CA 3.686 58.657 54.840 0.219 0.000 0.753 89 L CB -1.282 40.894 42.059 0.194 0.000 0.890 89 L HN -0.076 8.234 8.230 0.134 0.000 0.432 90 E N -0.606 119.757 120.200 0.271 0.000 2.049 90 E HA -0.461 4.010 4.350 0.201 0.000 0.198 90 E C 2.494 179.207 176.600 0.188 0.000 1.007 90 E CA 3.160 59.711 56.400 0.251 0.000 0.809 90 E CB -0.489 29.436 29.700 0.374 0.000 0.749 90 E HN -0.340 8.125 8.360 0.298 0.074 0.450 91 Q N -1.297 118.618 119.800 0.190 0.000 2.123 91 Q HA -0.215 4.190 4.340 0.109 0.000 0.199 91 Q C 2.353 178.440 176.000 0.144 0.000 0.966 91 Q CA 2.101 57.990 55.803 0.143 0.000 0.845 91 Q CB -0.094 28.723 28.738 0.132 0.000 0.907 91 Q HN -0.602 7.792 8.270 0.206 0.000 0.439 92 F N 2.322 122.305 119.950 0.056 0.000 2.120 92 F HA -0.423 4.125 4.527 0.036 0.000 0.300 92 F C 1.832 177.653 175.800 0.036 0.000 1.095 92 F CA 3.730 61.756 58.000 0.042 0.000 1.249 92 F CB -0.060 38.966 39.000 0.043 0.000 0.995 92 F HN 0.342 8.733 8.300 0.333 0.109 0.480 93 L N -3.272 117.973 121.223 0.038 0.000 2.083 93 L HA -0.309 3.916 4.340 -0.191 0.000 0.209 93 L C 1.530 178.339 176.870 -0.102 0.000 1.083 93 L CA 2.864 57.665 54.840 -0.065 0.000 0.752 93 L CB -0.784 41.303 42.059 0.047 0.000 0.899 93 L HN 0.143 8.509 8.230 0.227 0.000 0.433 94 G N -4.904 103.870 108.800 -0.044 0.000 2.551 94 G HA2 -0.056 3.875 3.960 -0.047 0.000 0.216 94 G HA3 -0.056 3.896 3.960 -0.012 0.000 0.216 94 G C 0.059 174.918 174.900 -0.068 0.000 1.137 94 G CA 0.513 45.588 45.100 -0.042 0.000 0.798 94 G HN -0.722 7.455 8.290 0.006 0.117 0.536 95 A N 0.366 123.127 122.820 -0.099 0.000 2.014 95 A HA -0.116 4.169 4.320 -0.059 0.000 0.218 95 A C 0.600 178.089 177.584 -0.158 0.000 1.163 95 A CA 0.917 52.890 52.037 -0.106 0.000 0.652 95 A CB 0.170 19.119 19.000 -0.085 0.000 0.808 95 A HN -0.264 7.700 8.150 -0.099 0.127 0.449 96 L N -0.541 120.532 121.223 -0.251 0.000 2.483 96 L HA -0.057 4.141 4.340 -0.235 0.000 0.275 96 L C -2.141 174.654 176.870 -0.125 0.000 1.220 96 L CA -1.273 53.429 54.840 -0.230 0.000 0.833 96 L CB -0.615 41.278 42.059 -0.276 0.000 1.102 96 L HN -0.860 7.165 8.230 -0.309 0.019 0.490 97 P HA 0.296 4.684 4.420 -0.053 0.000 0.274 97 P C -1.025 176.243 177.300 -0.054 0.000 1.231 97 P CA -2.011 61.053 63.100 -0.060 0.000 0.790 97 P CB -0.468 31.204 31.700 -0.047 0.000 0.951 98 P HA -0.351 4.048 4.420 -0.035 0.000 0.218 98 P C 1.637 178.918 177.300 -0.031 0.000 1.154 98 P CA 3.068 66.148 63.100 -0.033 0.000 0.872 98 P CB -0.074 31.610 31.700 -0.026 0.000 0.790 99 E N -2.039 118.144 120.200 -0.028 0.000 2.047 99 E HA -0.250 4.088 4.350 -0.020 0.000 0.191 99 E C 2.435 179.020 176.600 -0.025 0.000 0.987 99 E CA 2.750 59.137 56.400 -0.023 0.000 0.799 99 E CB -1.009 28.679 29.700 -0.019 0.000 0.752 99 E HN 0.631 8.963 8.360 -0.028 0.012 0.449 100 I N 0.440 120.989 120.570 -0.034 0.000 2.353 100 I HA -0.413 3.744 4.170 -0.022 0.000 0.248 100 I C 1.963 178.055 176.117 -0.042 0.000 1.119 100 I CA 2.923 64.201 61.300 -0.036 0.000 1.417 100 I CB -0.425 37.544 38.000 -0.051 0.000 1.078 100 I HN -0.875 7.312 8.210 -0.038 0.000 0.421 101 Q N 0.416 120.183 119.800 -0.055 0.000 2.124 101 Q HA -0.441 3.860 4.340 -0.065 0.000 0.202 101 Q C 2.114 178.097 176.000 -0.029 0.000 0.977 101 Q CA 3.631 59.402 55.803 -0.054 0.000 0.850 101 Q CB -0.008 28.693 28.738 -0.061 0.000 0.901 101 Q HN 0.575 8.705 8.270 -0.059 0.105 0.429 102 A N -0.842 121.964 122.820 -0.025 0.000 1.940 102 A HA -0.291 4.019 4.320 -0.016 0.000 0.219 102 A C 2.174 179.752 177.584 -0.009 0.000 1.176 102 A CA 3.484 55.511 52.037 -0.016 0.000 0.631 102 A CB -0.863 18.128 19.000 -0.016 0.000 0.814 102 A HN 0.104 8.230 8.150 -0.028 0.007 0.446 103 R N -2.284 118.212 120.500 -0.008 0.000 2.066 103 R HA -0.212 4.128 4.340 0.001 0.000 0.232 103 R C 2.572 178.876 176.300 0.008 0.000 1.131 103 R CA 2.160 58.261 56.100 0.001 0.000 0.955 103 R CB -0.867 29.435 30.300 0.003 0.000 0.851 103 R HN -0.743 7.402 8.270 -0.013 0.118 0.432 104 V N 0.555 120.475 119.914 0.010 0.000 2.295 104 V HA -0.425 3.717 4.120 0.036 0.000 0.246 104 V C 2.320 178.425 176.094 0.018 0.000 1.049 104 V CA 3.918 66.234 62.300 0.026 0.000 1.024 104 V CB -0.920 30.926 31.823 0.038 0.000 0.648 104 V HN -0.379 7.812 8.190 0.001 0.000 0.447 105 Q N -0.784 119.019 119.800 0.006 0.000 2.234 105 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 105 Q C 3.095 179.095 176.000 -0.001 0.000 0.980 105 Q CA 3.141 58.943 55.803 -0.001 0.000 0.869 105 Q CB -0.901 27.831 28.738 -0.010 0.000 0.912 105 Q HN 0.606 8.876 8.270 -0.000 0.000 0.436 106 G N -2.843 105.958 108.800 0.001 0.000 2.464 106 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.217 106 G HA3 -0.099 3.861 3.960 0.001 0.000 0.217 106 G C 0.241 175.145 174.900 0.006 0.000 1.138 106 G CA 1.143 46.244 45.100 0.002 0.000 0.793 106 G HN -0.107 8.051 8.290 0.002 0.134 0.539 107 Q N -0.979 118.828 119.800 0.011 0.000 2.287 107 Q HA 0.051 4.399 4.340 0.013 0.000 0.201 107 Q C -0.096 175.914 176.000 0.017 0.000 0.946 107 Q CA 0.304 56.116 55.803 0.015 0.000 0.868 107 Q CB 1.745 30.495 28.738 0.021 0.000 0.967 107 Q HN -0.745 7.390 8.270 0.013 0.143 0.516 108 R N -2.813 117.699 120.500 0.020 0.000 2.690 108 R HA -0.173 4.223 4.340 0.025 -0.041 0.306 108 R C -1.704 174.614 176.300 0.030 0.000 0.979 108 R CA 0.053 56.166 56.100 0.021 0.000 0.761 108 R CB -2.561 27.743 30.300 0.007 0.000 2.077 108 R HN 0.328 8.500 8.270 0.022 0.111 0.486 109 P HA -0.025 4.418 4.420 0.038 0.000 0.214 109 P C 0.376 177.707 177.300 0.052 0.000 1.162 109 P CA 0.913 64.041 63.100 0.047 0.000 0.871 109 P CB 0.678 32.412 31.700 0.057 0.000 0.783 110 G N -3.155 105.685 108.800 0.067 0.000 2.217 110 G HA2 -0.278 3.739 3.960 0.096 0.000 0.246 110 G HA3 -0.278 3.732 3.960 0.083 0.000 0.246 110 G C -1.063 173.899 174.900 0.104 0.000 0.990 110 G CA 0.009 45.162 45.100 0.089 0.000 0.627 110 G HN -0.100 8.233 8.290 0.072 0.000 0.522 111 S N 0.149 115.893 115.700 0.073 0.000 2.473 111 S HA 0.494 5.001 4.470 0.062 0.000 0.307 111 S C -1.491 173.124 174.600 0.026 0.000 1.094 111 S CA -2.798 55.432 58.200 0.050 0.000 1.070 111 S CB 0.893 64.110 63.200 0.028 0.000 1.019 111 S HN -0.481 7.780 8.310 0.064 0.088 0.480 112 P HA -0.263 4.114 4.420 -0.071 0.000 0.215 112 P C 1.035 178.201 177.300 -0.223 0.000 1.157 112 P CA 2.584 65.615 63.100 -0.116 0.000 0.874 112 P CB 0.295 31.911 31.700 -0.140 0.000 0.790 113 E N -2.732 117.381 120.200 -0.146 0.000 2.152 113 E HA -0.337 3.889 4.350 -0.208 0.000 0.192 113 E C 2.328 178.886 176.600 -0.070 0.000 0.983 113 E CA 3.807 60.127 56.400 -0.134 0.000 0.818 113 E CB -1.255 28.394 29.700 -0.085 0.000 0.758 113 E HN 0.287 8.587 8.360 -0.099 0.000 0.467 114 E N -0.251 119.931 120.200 -0.029 0.000 2.047 114 E HA -0.235 4.118 4.350 0.006 0.000 0.191 114 E C 1.590 178.214 176.600 0.039 0.000 0.987 114 E CA 2.481 58.886 56.400 0.008 0.000 0.799 114 E CB -0.739 28.973 29.700 0.021 0.000 0.752 114 E HN -0.013 8.317 8.360 -0.030 0.013 0.449 115 A N -1.300 121.559 122.820 0.066 0.000 1.908 115 A HA -0.262 4.149 4.320 0.152 0.000 0.218 115 A C 2.007 179.740 177.584 0.248 0.000 1.181 115 A CA 2.992 55.137 52.037 0.179 0.000 0.627 115 A CB -0.910 18.271 19.000 0.302 0.000 0.818 115 A HN 0.011 8.186 8.150 0.041 0.000 0.445 116 A N -2.638 120.233 122.820 0.085 0.000 1.978 116 A HA -0.315 4.228 4.320 0.372 0.000 0.220 116 A C 1.897 179.541 177.584 0.100 0.000 1.170 116 A CA 2.815 54.898 52.037 0.078 0.000 0.636 116 A CB -0.804 18.075 19.000 -0.201 0.000 0.810 116 A HN 0.177 8.195 8.150 -0.088 0.080 0.448 117 A N -1.265 121.589 122.820 0.055 0.000 1.873 117 A HA -0.228 4.116 4.320 0.039 0.000 0.215 117 A C 2.070 179.690 177.584 0.060 0.000 1.186 117 A CA 2.860 54.924 52.037 0.045 0.000 0.616 117 A CB -0.580 18.436 19.000 0.026 0.000 0.823 117 A HN -0.453 7.581 8.150 0.034 0.136 0.442 118 L N -4.644 116.621 121.223 0.071 0.000 2.093 118 L HA -0.289 4.080 4.340 0.047 0.000 0.208 118 L C 1.928 178.839 176.870 0.068 0.000 1.085 118 L CA 3.096 57.973 54.840 0.062 0.000 0.755 118 L CB -0.579 41.513 42.059 0.055 0.000 0.904 118 L HN -0.730 7.546 8.230 0.078 0.000 0.435 119 V N -2.659 117.317 119.914 0.104 0.000 2.515 119 V HA -0.452 3.700 4.120 0.053 0.000 0.250 119 V C 1.491 177.631 176.094 0.077 0.000 1.058 119 V CA 3.396 65.750 62.300 0.089 0.000 1.064 119 V CB -1.172 30.720 31.823 0.114 0.000 0.675 119 V HN 0.079 8.356 8.190 0.145 0.000 0.461 120 D N 0.043 120.496 120.400 0.089 0.000 2.178 120 D HA -0.205 4.475 4.640 0.066 0.000 0.201 120 D C 2.309 178.635 176.300 0.043 0.000 0.980 120 D CA 3.710 57.749 54.000 0.065 0.000 0.842 120 D CB -0.075 40.761 40.800 0.059 0.000 0.948 120 D HN -0.263 8.158 8.370 0.107 0.013 0.472 121 G N -1.208 107.616 108.800 0.040 0.000 2.426 121 G HA2 -0.110 3.865 3.960 0.025 0.000 0.214 121 G HA3 -0.110 3.866 3.960 0.027 0.000 0.214 121 G C 1.701 176.615 174.900 0.023 0.000 1.156 121 G CA 1.282 46.399 45.100 0.028 0.000 0.802 121 G HN -0.862 7.323 8.290 0.048 0.133 0.534 122 L N 1.825 123.063 121.223 0.025 0.000 2.201 122 L HA -0.273 4.075 4.340 0.013 0.000 0.212 122 L C 0.767 177.644 176.870 0.012 0.000 1.105 122 L CA 2.301 57.150 54.840 0.016 0.000 0.775 122 L CB -0.396 41.672 42.059 0.014 0.000 0.913 122 L HN 0.229 8.298 8.230 0.033 0.181 0.440 123 R N -5.188 115.322 120.500 0.017 0.000 2.310 123 R HA -0.076 4.268 4.340 0.007 0.000 0.202 123 R C -0.213 176.095 176.300 0.013 0.000 0.933 123 R CA 0.086 56.194 56.100 0.013 0.000 1.054 123 R CB -0.035 30.276 30.300 0.018 0.000 0.985 123 R HN -0.344 7.909 8.270 0.024 0.032 0.489 124 R N 1.811 122.320 120.500 0.014 0.000 2.248 124 R HA -0.072 4.276 4.340 0.012 0.000 0.337 124 R C -0.988 175.317 176.300 0.009 0.000 1.085 124 R CA 0.044 56.151 56.100 0.012 0.000 0.934 124 R CB -0.545 29.763 30.300 0.014 0.000 1.034 124 R HN -0.460 7.610 8.270 0.016 0.209 0.465 125 E N 0.185 120.389 120.200 0.007 0.000 2.613 125 E HA -0.284 4.068 4.350 0.005 0.000 0.161 125 E C -2.217 174.385 176.600 0.004 0.000 1.664 125 E CA -0.436 55.968 56.400 0.005 0.000 0.661 125 E CB -1.641 28.062 29.700 0.005 0.000 1.098 125 E HN 0.337 8.702 8.360 0.008 0.000 0.364 126 P HA -0.569 3.851 4.420 0.001 0.000 0.228 126 P C -0.140 177.160 177.300 -0.000 0.000 1.031 126 P CA 1.380 64.481 63.100 0.001 0.000 0.917 126 P CB -1.201 30.499 31.700 -0.001 0.000 0.847 127 G N 2.916 111.716 108.800 0.001 0.000 2.797 127 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.195 127 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.195 127 G C -0.832 174.070 174.900 0.003 0.000 1.026 127 G CA -0.340 44.761 45.100 0.000 0.000 0.759 127 G HN 0.735 9.026 8.290 0.002 0.000 0.475 128 G N 0.000 108.803 108.800 0.005 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 128 G CA 0.000 45.104 45.100 0.007 0.000 0.502 128 G HN 0.000 8.126 8.290 0.004 0.167 0.925