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_B 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 3.963 3.960 0.005 0.000 0.244 35 G C 0.000 174.904 174.900 0.007 0.000 0.946 35 G CA 0.000 45.104 45.100 0.006 0.000 0.502 36 S N 0.461 116.167 115.700 0.009 0.000 2.651 36 S HA 0.553 5.030 4.470 0.011 0.000 0.291 36 S C -1.481 173.127 174.600 0.013 0.000 1.141 36 S CA -0.457 57.750 58.200 0.011 0.000 1.027 36 S CB 1.700 64.907 63.200 0.012 0.000 1.043 36 S HN -0.094 8.222 8.310 0.009 0.000 0.530 37 D N 2.420 122.830 120.400 0.016 0.000 2.342 37 D HA 0.198 4.850 4.640 0.019 0.000 0.243 37 D C -1.504 174.811 176.300 0.026 0.000 1.019 37 D CA -1.358 52.654 54.000 0.020 0.000 0.864 37 D CB 1.357 42.170 40.800 0.021 0.000 1.315 37 D HN 0.312 8.692 8.370 0.016 0.000 0.468 38 P HA -0.059 4.378 4.420 0.028 0.000 0.216 38 P C -0.927 176.397 177.300 0.039 0.000 1.150 38 P CA -0.130 62.989 63.100 0.033 0.000 0.837 38 P CB 0.557 32.279 31.700 0.036 0.000 0.786 39 G N -3.908 104.922 108.800 0.049 0.000 2.592 39 G HA2 -0.139 3.856 3.960 0.059 0.000 0.685 39 G HA3 -0.139 4.014 3.960 0.055 -0.161 0.685 39 G C -2.178 172.780 174.900 0.097 0.000 1.278 39 G CA -0.808 44.329 45.100 0.062 0.000 0.822 39 G HN -0.712 7.596 8.290 0.049 0.012 0.652 40 P HA -0.088 4.523 4.420 0.318 0.000 0.217 40 P C 0.671 178.120 177.300 0.249 0.000 1.150 40 P CA 1.449 64.720 63.100 0.286 0.000 0.832 40 P CB 0.394 32.271 31.700 0.295 0.000 0.787 41 E N -1.874 118.403 120.200 0.127 0.000 2.072 41 E HA -0.297 4.038 4.350 -0.025 0.000 0.190 41 E C 1.714 178.295 176.600 -0.032 0.000 0.982 41 E CA 3.155 59.571 56.400 0.026 0.000 0.803 41 E CB -1.744 27.982 29.700 0.042 0.000 0.755 41 E HN 0.560 8.973 8.360 0.121 0.020 0.453 42 A N 0.146 122.973 122.820 0.011 0.000 1.902 42 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 42 A C 1.987 179.573 177.584 0.003 0.000 1.181 42 A CA 2.566 54.608 52.037 0.007 0.000 0.623 42 A CB -1.072 17.943 19.000 0.025 0.000 0.818 42 A HN -0.047 8.126 8.150 0.038 0.000 0.443 43 A N -1.265 121.569 122.820 0.024 0.000 1.930 43 A HA -0.373 3.978 4.320 0.052 0.000 0.217 43 A C 1.556 179.126 177.584 -0.024 0.000 1.175 43 A CA 2.939 55.002 52.037 0.044 0.000 0.627 43 A CB -0.681 18.389 19.000 0.116 0.000 0.815 43 A HN -0.001 8.179 8.150 0.051 0.000 0.443 44 R N -1.544 118.805 120.500 -0.252 0.000 2.115 44 R HA -0.330 3.711 4.340 -0.498 0.000 0.230 44 R C 2.149 178.330 176.300 -0.199 0.000 1.111 44 R CA 3.262 59.029 56.100 -0.554 0.000 0.976 44 R CB 0.027 29.567 30.300 -1.267 0.000 0.870 44 R HN -0.185 7.865 8.270 -0.231 0.082 0.445 45 L N -1.416 119.731 121.223 -0.128 0.000 2.046 45 L HA -0.395 3.896 4.340 -0.081 0.000 0.208 45 L C 2.276 179.148 176.870 0.003 0.000 1.077 45 L CA 3.053 57.858 54.840 -0.059 0.000 0.747 45 L CB -0.626 41.413 42.059 -0.035 0.000 0.896 45 L HN -0.105 7.939 8.230 -0.131 0.107 0.432 46 R N -1.711 118.813 120.500 0.040 0.000 2.096 46 R HA -0.377 4.013 4.340 0.083 0.000 0.235 46 R C 2.731 179.128 176.300 0.162 0.000 1.127 46 R CA 3.194 59.350 56.100 0.093 0.000 0.968 46 R CB -0.299 30.055 30.300 0.091 0.000 0.861 46 R HN -0.306 7.977 8.270 0.021 0.000 0.440 47 F N -0.253 119.677 119.950 -0.034 0.000 2.171 47 F HA -0.239 4.280 4.527 -0.013 0.000 0.300 47 F C 0.731 176.542 175.800 0.019 0.000 1.090 47 F CA 2.630 60.611 58.000 -0.031 0.000 1.293 47 F CB 0.072 39.014 39.000 -0.096 0.000 1.013 47 F HN -0.163 8.167 8.300 0.201 0.090 0.486 48 R N -4.640 115.787 120.500 -0.120 0.000 2.254 48 R HA -0.005 4.156 4.340 -0.298 0.000 0.195 48 R C 0.789 177.068 176.300 -0.035 0.000 0.957 48 R CA 1.307 57.300 56.100 -0.179 0.000 1.024 48 R CB 0.447 30.635 30.300 -0.187 0.000 0.952 48 R HN -0.200 7.965 8.270 -0.027 0.089 0.484 49 C N -0.640 118.678 119.300 0.030 0.000 2.448 49 C HA -0.212 4.265 4.460 0.027 0.000 0.280 49 C C -0.198 174.857 174.990 0.109 0.000 1.398 49 C CA 1.345 60.398 59.018 0.058 0.000 1.774 49 C CB 0.203 27.981 27.740 0.063 0.000 1.888 49 C HN -0.107 7.952 8.230 0.036 0.193 0.519 50 F N 2.242 122.182 119.950 -0.016 0.000 2.557 50 F HA -0.186 4.340 4.527 -0.002 0.000 0.384 50 F C -0.968 174.826 175.800 -0.010 0.000 1.057 50 F CA 0.351 58.337 58.000 -0.023 0.000 1.169 50 F CB 0.731 39.706 39.000 -0.042 0.000 1.070 50 F HN -0.950 7.445 8.300 0.228 0.042 0.554 51 H N 6.407 125.156 119.070 -0.535 0.000 2.487 51 H HA 0.040 4.490 4.556 -0.177 0.000 0.333 51 H C -1.641 173.340 175.328 -0.579 0.000 1.114 51 H CA -1.653 54.163 56.048 -0.387 0.000 1.310 51 H CB 1.242 30.838 29.762 -0.276 0.000 1.462 51 H HN -0.160 7.755 8.280 -0.608 0.000 0.516 52 Y N 3.278 123.410 120.300 -0.280 0.000 2.605 52 Y HA -0.199 4.214 4.550 -0.229 0.000 0.336 52 Y C -1.396 174.394 175.900 -0.184 0.000 1.111 52 Y CA -0.433 57.547 58.100 -0.200 0.000 1.422 52 Y CB 0.122 38.576 38.460 -0.009 0.000 1.193 52 Y HN 0.127 8.480 8.280 0.121 0.000 0.526 53 E N 6.665 126.441 120.200 -0.707 0.000 2.165 53 E HA 0.290 4.358 4.350 -0.470 0.000 0.266 53 E C -0.826 175.404 176.600 -0.616 0.000 0.889 53 E CA -1.543 54.507 56.400 -0.585 0.000 0.756 53 E CB 1.644 31.080 29.700 -0.439 0.000 1.131 53 E HN 0.050 8.107 8.360 -0.506 0.000 0.411 54 E N 5.984 125.827 120.200 -0.594 0.000 2.204 54 E HA -0.367 3.756 4.350 -0.378 0.000 0.194 54 E C 0.800 177.310 176.600 -0.149 0.000 0.989 54 E CA 2.884 59.070 56.400 -0.358 0.000 0.824 54 E CB -0.240 29.320 29.700 -0.233 0.000 0.756 54 E HN 0.532 8.576 8.360 -0.527 0.000 0.477 55 A N -1.621 121.121 122.820 -0.131 0.000 1.940 55 A HA -0.188 4.105 4.320 -0.045 0.000 0.219 55 A C 1.364 178.929 177.584 -0.031 0.000 1.176 55 A CA 2.391 54.391 52.037 -0.061 0.000 0.631 55 A CB -0.674 18.297 19.000 -0.048 0.000 0.814 55 A HN 0.026 8.044 8.150 -0.168 0.032 0.446 56 T N -2.214 112.321 114.554 -0.032 0.000 3.067 56 T HA -0.062 4.301 4.350 0.022 0.000 0.257 56 T C -0.256 174.472 174.700 0.047 0.000 1.105 56 T CA -0.113 62.000 62.100 0.022 0.000 1.104 56 T CB 0.647 69.552 68.868 0.062 0.000 0.925 56 T HN -0.542 7.640 8.240 -0.077 0.012 0.498 57 G N -0.000 108.824 108.800 0.041 0.000 2.777 57 G HA2 -0.201 3.866 3.960 0.084 0.000 0.686 57 G HA3 -0.201 3.804 3.960 0.075 0.000 0.686 57 G C -1.914 173.091 174.900 0.174 0.000 1.177 57 G CA -0.763 44.391 45.100 0.089 0.000 0.775 57 G HN -1.012 7.099 8.290 -0.011 0.173 0.613 58 P HA -0.252 4.453 4.420 0.474 0.000 0.218 58 P C 1.181 178.576 177.300 0.159 0.000 1.148 58 P CA 2.235 65.515 63.100 0.299 0.000 0.822 58 P CB 0.476 32.306 31.700 0.217 0.000 0.784 59 Q N -1.391 118.474 119.800 0.108 0.000 2.123 59 Q HA -0.288 4.087 4.340 0.059 0.000 0.199 59 Q C 2.296 178.334 176.000 0.064 0.000 0.966 59 Q CA 3.954 59.798 55.803 0.069 0.000 0.845 59 Q CB -1.170 27.598 28.738 0.050 0.000 0.907 59 Q HN 0.179 8.489 8.270 0.109 0.026 0.439 60 E N 0.155 120.401 120.200 0.076 0.000 2.152 60 E HA -0.254 4.122 4.350 0.044 0.000 0.192 60 E C 1.771 178.416 176.600 0.076 0.000 0.983 60 E CA 2.208 58.647 56.400 0.065 0.000 0.818 60 E CB -0.290 29.448 29.700 0.064 0.000 0.758 60 E HN -0.045 8.366 8.360 0.086 0.000 0.467 61 A N -0.221 122.685 122.820 0.143 0.000 1.933 61 A HA -0.255 4.193 4.320 0.214 0.000 0.218 61 A C 1.938 179.506 177.584 -0.027 0.000 1.175 61 A CA 3.081 55.230 52.037 0.187 0.000 0.628 61 A CB -0.539 18.737 19.000 0.459 0.000 0.814 61 A HN 0.256 8.436 8.150 0.169 0.072 0.444 62 L N -1.858 119.384 121.223 0.031 0.000 2.042 62 L HA -0.450 3.892 4.340 0.002 0.000 0.210 62 L C 2.050 178.903 176.870 -0.028 0.000 1.076 62 L CA 2.962 57.804 54.840 0.004 0.000 0.749 62 L CB -0.630 41.446 42.059 0.028 0.000 0.893 62 L HN 0.042 8.230 8.230 0.080 0.090 0.432 63 A N -3.429 119.378 122.820 -0.022 0.000 2.019 63 A HA -0.420 3.888 4.320 -0.020 0.000 0.219 63 A C 2.152 179.697 177.584 -0.065 0.000 1.164 63 A CA 3.311 55.332 52.037 -0.028 0.000 0.644 63 A CB -0.857 18.138 19.000 -0.007 0.000 0.805 63 A HN -0.325 7.724 8.150 0.000 0.102 0.449 64 Q N -1.718 117.999 119.800 -0.138 0.000 2.033 64 Q HA -0.214 4.052 4.340 -0.124 0.000 0.196 64 Q C 2.562 178.419 176.000 -0.239 0.000 0.970 64 Q CA 2.405 58.070 55.803 -0.230 0.000 0.828 64 Q CB -0.409 28.049 28.738 -0.466 0.000 0.895 64 Q HN -0.746 7.292 8.270 -0.139 0.149 0.440 65 L N 0.070 121.119 121.223 -0.290 0.000 2.046 65 L HA -0.404 4.027 4.340 0.152 0.000 0.208 65 L C 2.246 179.182 176.870 0.109 0.000 1.077 65 L CA 3.628 58.486 54.840 0.029 0.000 0.747 65 L CB -0.513 41.586 42.059 0.066 0.000 0.896 65 L HN 0.480 8.475 8.230 -0.392 0.000 0.432 66 R N -0.877 119.632 120.500 0.014 0.000 2.081 66 R HA -0.335 3.993 4.340 -0.020 0.000 0.235 66 R C 2.821 179.083 176.300 -0.063 0.000 1.131 66 R CA 3.446 59.532 56.100 -0.022 0.000 0.960 66 R CB -0.277 30.013 30.300 -0.017 0.000 0.856 66 R HN 0.669 8.812 8.270 -0.015 0.118 0.436 67 E N 0.672 120.841 120.200 -0.052 0.000 2.031 67 E HA -0.284 4.040 4.350 -0.043 0.000 0.193 67 E C 2.238 178.808 176.600 -0.050 0.000 0.994 67 E CA 2.975 59.348 56.400 -0.046 0.000 0.800 67 E CB -0.203 29.476 29.700 -0.035 0.000 0.752 67 E HN -0.631 7.699 8.360 -0.049 0.000 0.447 68 L N -2.141 119.058 121.223 -0.040 0.000 2.046 68 L HA -0.246 4.101 4.340 0.011 0.000 0.208 68 L C 2.602 179.373 176.870 -0.165 0.000 1.077 68 L CA 2.851 57.682 54.840 -0.015 0.000 0.747 68 L CB 0.073 42.215 42.059 0.137 0.000 0.896 68 L HN 0.388 8.492 8.230 -0.030 0.108 0.432 69 C N -3.151 115.865 119.300 -0.474 0.000 2.435 69 C HA -0.354 3.774 4.460 -0.554 0.000 0.279 69 C C 1.610 176.471 174.990 -0.215 0.000 1.321 69 C CA 2.141 60.793 59.018 -0.610 0.000 1.752 69 C CB -1.161 26.062 27.740 -0.860 0.000 1.959 69 C HN 0.659 8.544 8.230 -0.384 0.115 0.500 70 R N 1.354 121.754 120.500 -0.167 0.000 2.115 70 R HA -0.263 3.983 4.340 -0.157 0.000 0.230 70 R C 2.445 178.702 176.300 -0.072 0.000 1.111 70 R CA 3.013 59.041 56.100 -0.121 0.000 0.976 70 R CB -0.566 29.680 30.300 -0.089 0.000 0.870 70 R HN -0.026 8.043 8.270 -0.166 0.102 0.445 71 Q N -3.090 116.695 119.800 -0.025 0.000 2.378 71 Q HA -0.187 4.154 4.340 0.001 0.000 0.205 71 Q C 0.929 176.982 176.000 0.089 0.000 0.954 71 Q CA 2.146 57.962 55.803 0.021 0.000 0.901 71 Q CB -0.019 28.738 28.738 0.031 0.000 0.981 71 Q HN -0.295 7.831 8.270 -0.037 0.121 0.483 72 W N -0.856 120.368 121.300 -0.127 0.000 2.580 72 W HA -0.076 4.546 4.660 -0.062 0.000 0.287 72 W C 0.186 176.650 176.519 -0.092 0.000 1.175 72 W CA 2.006 59.288 57.345 -0.105 0.000 1.409 72 W CB 0.317 29.689 29.460 -0.147 0.000 1.101 72 W HN -0.776 7.298 8.180 0.122 0.179 0.558 73 L N -3.629 117.327 121.223 -0.445 0.000 2.049 73 L HA -0.139 3.752 4.340 -0.749 0.000 0.203 73 L C 0.166 176.870 176.870 -0.277 0.000 1.074 73 L CA 1.869 56.372 54.840 -0.562 0.000 0.749 73 L CB 0.623 42.331 42.059 -0.586 0.000 0.907 73 L HN 0.063 8.003 8.230 -0.296 0.112 0.439 74 R N -5.566 114.825 120.500 -0.182 0.000 2.992 74 R HA -0.281 4.071 4.340 -0.095 -0.069 0.263 74 R C -1.874 174.361 176.300 -0.108 0.000 0.902 74 R CA -0.545 55.488 56.100 -0.112 0.000 0.667 74 R CB -2.578 27.679 30.300 -0.072 0.000 1.504 74 R HN -0.565 7.496 8.270 -0.179 0.102 0.489 75 P HA -0.240 4.254 4.420 -0.098 -0.133 0.218 75 P C 0.766 178.026 177.300 -0.066 0.000 1.146 75 P CA 2.098 65.145 63.100 -0.089 0.000 0.820 75 P CB -0.050 31.602 31.700 -0.080 0.000 0.778 76 E N -4.731 115.435 120.200 -0.057 0.000 2.085 76 E HA -0.244 4.083 4.350 -0.038 0.000 0.194 76 E C 0.593 177.169 176.600 -0.040 0.000 0.994 76 E CA 2.326 58.700 56.400 -0.043 0.000 0.801 76 E CB -0.346 29.332 29.700 -0.036 0.000 0.743 76 E HN 0.138 8.416 8.360 -0.062 0.045 0.453 77 V N -7.142 112.744 119.914 -0.046 0.000 3.484 77 V HA 0.218 4.318 4.120 -0.033 0.000 0.252 77 V C 0.048 176.113 176.094 -0.048 0.000 1.282 77 V CA 0.149 62.425 62.300 -0.039 0.000 1.104 77 V CB 1.936 33.741 31.823 -0.031 0.000 0.868 77 V HN -0.408 7.623 8.190 -0.055 0.127 0.457 78 R N 1.201 121.662 120.500 -0.066 0.000 2.604 78 R HA 0.299 4.603 4.340 -0.061 0.000 0.287 78 R C -1.143 175.110 176.300 -0.079 0.000 0.970 78 R CA -1.116 54.938 56.100 -0.076 0.000 0.946 78 R CB 2.334 32.572 30.300 -0.104 0.000 1.127 78 R HN 0.263 8.380 8.270 -0.074 0.109 0.473 79 S N 2.370 118.028 115.700 -0.070 0.000 2.713 79 S HA 0.196 4.627 4.470 -0.064 0.000 0.277 79 S C 0.940 175.493 174.600 -0.078 0.000 1.168 79 S CA -0.926 57.235 58.200 -0.065 0.000 0.994 79 S CB 1.599 64.770 63.200 -0.049 0.000 1.054 79 S HN 0.367 8.638 8.310 -0.064 0.000 0.555 80 K N 0.077 120.437 120.400 -0.068 0.000 2.097 80 K HA -0.316 3.951 4.320 -0.088 0.000 0.205 80 K C 1.816 178.375 176.600 -0.069 0.000 1.050 80 K CA 2.970 59.214 56.287 -0.072 0.000 0.938 80 K CB -0.490 31.977 32.500 -0.055 0.000 0.718 80 K HN 0.415 8.631 8.250 -0.057 0.000 0.442 81 E N -2.164 118.003 120.200 -0.055 0.000 2.208 81 E HA -0.297 4.027 4.350 -0.044 0.000 0.193 81 E C 1.859 178.428 176.600 -0.053 0.000 0.988 81 E CA 2.876 59.248 56.400 -0.047 0.000 0.828 81 E CB -1.706 27.973 29.700 -0.035 0.000 0.763 81 E HN 0.394 8.695 8.360 -0.052 0.029 0.478 82 Q N -0.781 118.980 119.800 -0.064 0.000 2.172 82 Q HA -0.171 4.139 4.340 -0.051 0.000 0.200 82 Q C 2.558 178.496 176.000 -0.104 0.000 0.964 82 Q CA 2.258 58.019 55.803 -0.070 0.000 0.855 82 Q CB -0.780 27.914 28.738 -0.072 0.000 0.918 82 Q HN -0.665 7.550 8.270 -0.065 0.016 0.444 83 M N -0.076 119.442 119.600 -0.137 0.000 2.175 83 M HA -0.342 3.965 4.480 -0.289 0.000 0.264 83 M C 2.164 178.386 176.300 -0.129 0.000 1.063 83 M CA 3.910 59.091 55.300 -0.199 0.000 1.119 83 M CB -0.171 32.303 32.600 -0.210 0.000 1.377 83 M HN -0.600 7.508 8.290 -0.121 0.109 0.415 84 L N -0.833 120.344 121.223 -0.076 0.000 1.990 84 L HA -0.519 3.804 4.340 -0.028 0.000 0.213 84 L C 2.165 179.027 176.870 -0.013 0.000 1.072 84 L CA 3.264 58.083 54.840 -0.036 0.000 0.755 84 L CB -0.975 41.067 42.059 -0.028 0.000 0.889 84 L HN -0.141 7.957 8.230 -0.077 0.086 0.432 85 E N -1.612 118.577 120.200 -0.019 0.000 2.070 85 E HA -0.369 3.981 4.350 -0.001 0.000 0.197 85 E C 2.923 179.552 176.600 0.049 0.000 1.004 85 E CA 2.935 59.336 56.400 0.003 0.000 0.805 85 E CB -0.539 29.157 29.700 -0.007 0.000 0.744 85 E HN -0.671 7.668 8.360 -0.035 0.000 0.451 86 L N -1.896 119.356 121.223 0.049 0.000 2.046 86 L HA -0.284 4.200 4.340 0.240 0.000 0.208 86 L C 2.825 179.866 176.870 0.286 0.000 1.077 86 L CA 2.749 57.697 54.840 0.179 0.000 0.747 86 L CB -0.357 41.723 42.059 0.035 0.000 0.896 86 L HN -0.416 7.803 8.230 -0.018 0.000 0.432 87 L N -1.210 120.109 121.223 0.160 0.000 2.240 87 L HA -0.172 4.378 4.340 0.351 0.000 0.211 87 L C 1.614 178.585 176.870 0.168 0.000 1.106 87 L CA 2.538 57.499 54.840 0.202 0.000 0.793 87 L CB -0.710 41.412 42.059 0.106 0.000 0.927 87 L HN -0.242 7.939 8.230 0.044 0.076 0.446 88 V N 0.514 120.497 119.914 0.115 0.000 2.287 88 V HA -0.478 3.704 4.120 0.103 0.000 0.248 88 V C 1.785 177.974 176.094 0.157 0.000 1.053 88 V CA 4.930 67.290 62.300 0.100 0.000 1.027 88 V CB -0.776 31.067 31.823 0.033 0.000 0.646 88 V HN 0.304 8.360 8.190 0.084 0.185 0.447 89 L N -0.686 120.631 121.223 0.157 0.000 2.043 89 L HA -0.455 4.015 4.340 0.218 0.000 0.212 89 L C 1.726 178.747 176.870 0.252 0.000 1.075 89 L CA 3.555 58.521 54.840 0.211 0.000 0.752 89 L CB -1.280 40.890 42.059 0.184 0.000 0.891 89 L HN -0.402 7.907 8.230 0.131 0.000 0.432 90 E N -0.509 119.831 120.200 0.233 0.000 2.038 90 E HA -0.458 3.984 4.350 0.153 0.000 0.195 90 E C 2.381 179.074 176.600 0.155 0.000 1.000 90 E CA 3.132 59.651 56.400 0.197 0.000 0.803 90 E CB -0.595 29.266 29.700 0.270 0.000 0.750 90 E HN -0.476 7.930 8.360 0.254 0.107 0.448 91 Q N -1.237 118.663 119.800 0.166 0.000 2.123 91 Q HA -0.218 4.175 4.340 0.089 0.000 0.199 91 Q C 2.408 178.487 176.000 0.132 0.000 0.966 91 Q CA 2.070 57.949 55.803 0.126 0.000 0.845 91 Q CB -0.146 28.665 28.738 0.121 0.000 0.907 91 Q HN -0.718 7.663 8.270 0.184 0.000 0.439 92 F N 2.130 122.106 119.950 0.044 0.000 2.091 92 F HA -0.430 4.114 4.527 0.029 0.000 0.299 92 F C 1.859 177.675 175.800 0.027 0.000 1.103 92 F CA 3.638 61.658 58.000 0.034 0.000 1.228 92 F CB -0.071 38.951 39.000 0.037 0.000 0.984 92 F HN -0.038 8.459 8.300 0.328 0.000 0.477 93 L N -2.655 118.571 121.223 0.005 0.000 2.042 93 L HA -0.279 3.920 4.340 -0.235 0.000 0.210 93 L C 2.357 179.152 176.870 -0.125 0.000 1.076 93 L CA 2.958 57.740 54.840 -0.096 0.000 0.749 93 L CB -0.796 41.279 42.059 0.027 0.000 0.893 93 L HN 0.200 8.556 8.230 0.210 0.000 0.432 94 G N -3.973 104.789 108.800 -0.064 0.000 2.712 94 G HA2 -0.051 3.871 3.960 -0.063 0.000 0.212 94 G HA3 -0.051 3.890 3.960 -0.030 0.000 0.212 94 G C -0.097 174.756 174.900 -0.078 0.000 1.142 94 G CA 0.469 45.534 45.100 -0.058 0.000 0.789 94 G HN -0.692 7.502 8.290 -0.015 0.087 0.535 95 A N 0.120 122.872 122.820 -0.113 0.000 2.016 95 A HA -0.063 4.217 4.320 -0.066 0.000 0.217 95 A C 0.515 178.001 177.584 -0.164 0.000 1.162 95 A CA 0.571 52.540 52.037 -0.113 0.000 0.662 95 A CB 0.355 19.302 19.000 -0.087 0.000 0.812 95 A HN -0.424 7.498 8.150 -0.125 0.153 0.450 96 L N -0.121 120.947 121.223 -0.258 0.000 2.483 96 L HA -0.050 4.146 4.340 -0.240 0.000 0.275 96 L C -2.183 174.608 176.870 -0.131 0.000 1.220 96 L CA -1.278 53.420 54.840 -0.237 0.000 0.833 96 L CB -0.572 41.313 42.059 -0.290 0.000 1.102 96 L HN -0.864 7.055 8.230 -0.316 0.122 0.490 97 P HA 0.284 4.670 4.420 -0.057 0.000 0.272 97 P C -1.000 176.265 177.300 -0.058 0.000 1.223 97 P CA -1.986 61.076 63.100 -0.063 0.000 0.784 97 P CB -0.522 31.149 31.700 -0.048 0.000 0.923 98 P HA -0.348 4.048 4.420 -0.040 0.000 0.218 98 P C 1.615 178.894 177.300 -0.034 0.000 1.154 98 P CA 3.050 66.127 63.100 -0.037 0.000 0.872 98 P CB -0.034 31.649 31.700 -0.029 0.000 0.790 99 E N -1.858 118.324 120.200 -0.030 0.000 2.047 99 E HA -0.240 4.097 4.350 -0.021 0.000 0.191 99 E C 2.426 179.010 176.600 -0.027 0.000 0.987 99 E CA 2.741 59.126 56.400 -0.025 0.000 0.799 99 E CB -1.026 28.662 29.700 -0.019 0.000 0.752 99 E HN 0.591 8.918 8.360 -0.031 0.014 0.449 100 I N 0.563 121.112 120.570 -0.036 0.000 2.252 100 I HA -0.440 3.716 4.170 -0.024 0.000 0.245 100 I C 2.029 178.118 176.117 -0.047 0.000 1.102 100 I CA 3.096 64.373 61.300 -0.039 0.000 1.385 100 I CB -0.489 37.478 38.000 -0.054 0.000 1.064 100 I HN -0.865 7.321 8.210 -0.040 0.000 0.414 101 Q N 0.172 119.934 119.800 -0.063 0.000 2.124 101 Q HA -0.446 3.847 4.340 -0.077 0.000 0.202 101 Q C 2.103 178.082 176.000 -0.035 0.000 0.977 101 Q CA 3.634 59.399 55.803 -0.063 0.000 0.850 101 Q CB -0.023 28.672 28.738 -0.072 0.000 0.901 101 Q HN 0.572 8.697 8.270 -0.066 0.105 0.429 102 A N -0.607 122.196 122.820 -0.029 0.000 1.933 102 A HA -0.290 4.019 4.320 -0.019 0.000 0.218 102 A C 2.367 179.944 177.584 -0.011 0.000 1.175 102 A CA 3.082 55.108 52.037 -0.019 0.000 0.628 102 A CB -0.914 18.075 19.000 -0.018 0.000 0.814 102 A HN -0.000 8.121 8.150 -0.033 0.009 0.444 103 R N -2.361 118.133 120.500 -0.010 0.000 2.081 103 R HA -0.280 4.060 4.340 0.000 0.000 0.235 103 R C 2.134 178.438 176.300 0.007 0.000 1.131 103 R CA 2.072 58.172 56.100 -0.001 0.000 0.960 103 R CB -0.568 29.733 30.300 0.001 0.000 0.856 103 R HN -0.614 7.534 8.270 -0.015 0.113 0.436 104 V N -0.855 119.063 119.914 0.007 0.000 2.261 104 V HA -0.391 3.749 4.120 0.034 0.000 0.246 104 V C 2.156 178.259 176.094 0.016 0.000 1.047 104 V CA 4.150 66.464 62.300 0.022 0.000 1.015 104 V CB -0.145 31.695 31.823 0.029 0.000 0.642 104 V HN -0.440 7.673 8.190 -0.003 0.076 0.446 105 Q N -0.587 119.215 119.800 0.003 0.000 2.234 105 Q HA -0.303 4.037 4.340 0.001 0.000 0.206 105 Q C 2.974 178.974 176.000 0.000 0.000 0.980 105 Q CA 2.878 58.680 55.803 -0.001 0.000 0.869 105 Q CB -0.748 27.983 28.738 -0.011 0.000 0.912 105 Q HN 0.381 8.649 8.270 -0.004 0.000 0.436 106 G N -4.129 104.672 108.800 0.002 0.000 2.744 106 G HA2 -0.109 3.851 3.960 0.001 0.000 0.211 106 G HA3 -0.109 3.852 3.960 0.002 0.000 0.211 106 G C 0.089 174.994 174.900 0.007 0.000 1.143 106 G CA 0.621 45.723 45.100 0.003 0.000 0.788 106 G HN -0.085 8.088 8.290 0.001 0.118 0.534 107 Q N -1.289 118.518 119.800 0.012 0.000 2.586 107 Q HA 0.139 4.487 4.340 0.014 0.000 0.243 107 Q C -0.356 175.655 176.000 0.019 0.000 0.846 107 Q CA -0.023 55.790 55.803 0.016 0.000 0.959 107 Q CB 2.757 31.508 28.738 0.021 0.000 1.227 107 Q HN -0.369 7.710 8.270 0.013 0.199 0.611 108 R N -1.572 118.941 120.500 0.022 0.000 2.448 108 R HA -0.155 4.201 4.340 0.026 0.000 0.336 108 R C -1.530 174.790 176.300 0.034 0.000 1.038 108 R CA -0.006 56.108 56.100 0.024 0.000 0.804 108 R CB -2.124 28.185 30.300 0.014 0.000 2.350 108 R HN 0.411 8.584 8.270 0.023 0.111 0.484 109 P HA -0.028 4.417 4.420 0.042 0.000 0.214 109 P C 0.205 177.538 177.300 0.055 0.000 1.162 109 P CA 0.884 64.015 63.100 0.051 0.000 0.871 109 P CB 0.864 32.602 31.700 0.064 0.000 0.783 110 G N -1.816 107.024 108.800 0.068 0.000 2.217 110 G HA2 -0.188 3.824 3.960 0.087 0.000 0.246 110 G HA3 -0.188 3.819 3.960 0.079 0.000 0.246 110 G C -1.371 173.592 174.900 0.105 0.000 0.990 110 G CA 0.277 45.428 45.100 0.085 0.000 0.627 110 G HN 0.084 8.417 8.290 0.073 0.000 0.522 111 S N -0.857 114.890 115.700 0.079 0.000 2.526 111 S HA 0.459 4.977 4.470 0.080 0.000 0.293 111 S C -1.576 173.046 174.600 0.036 0.000 1.092 111 S CA -3.099 55.137 58.200 0.061 0.000 0.980 111 S CB 2.012 65.234 63.200 0.038 0.000 1.048 111 S HN -0.627 7.638 8.310 0.069 0.087 0.483 112 P HA -0.250 4.134 4.420 -0.061 0.000 0.215 112 P C 1.282 178.465 177.300 -0.195 0.000 1.153 112 P CA 2.300 65.337 63.100 -0.105 0.000 0.853 112 P CB 0.240 31.857 31.700 -0.137 0.000 0.788 113 E N -2.267 117.857 120.200 -0.127 0.000 2.204 113 E HA -0.322 3.926 4.350 -0.170 0.000 0.194 113 E C 2.184 178.753 176.600 -0.052 0.000 0.989 113 E CA 3.374 59.708 56.400 -0.111 0.000 0.824 113 E CB -0.952 28.705 29.700 -0.072 0.000 0.756 113 E HN 0.308 8.617 8.360 -0.085 0.000 0.477 114 E N 0.384 120.574 120.200 -0.016 0.000 2.046 114 E HA -0.225 4.133 4.350 0.013 0.000 0.190 114 E C 1.739 178.368 176.600 0.048 0.000 0.982 114 E CA 2.381 58.791 56.400 0.017 0.000 0.800 114 E CB -0.627 29.089 29.700 0.027 0.000 0.756 114 E HN -0.440 7.891 8.360 -0.015 0.020 0.449 115 A N -0.936 121.930 122.820 0.076 0.000 1.908 115 A HA -0.291 4.125 4.320 0.160 0.000 0.218 115 A C 2.035 179.771 177.584 0.254 0.000 1.181 115 A CA 3.053 55.204 52.037 0.189 0.000 0.627 115 A CB -0.945 18.245 19.000 0.316 0.000 0.818 115 A HN -0.005 8.178 8.150 0.055 0.000 0.445 116 A N -2.278 120.596 122.820 0.090 0.000 1.908 116 A HA -0.326 4.175 4.320 0.302 0.000 0.218 116 A C 1.878 179.518 177.584 0.093 0.000 1.181 116 A CA 2.945 55.024 52.037 0.069 0.000 0.627 116 A CB -0.723 18.176 19.000 -0.168 0.000 0.818 116 A HN 0.372 8.302 8.150 -0.062 0.182 0.445 117 A N -1.900 120.949 122.820 0.049 0.000 1.969 117 A HA -0.232 4.111 4.320 0.037 0.000 0.218 117 A C 2.262 179.880 177.584 0.057 0.000 1.169 117 A CA 2.755 54.817 52.037 0.043 0.000 0.635 117 A CB -0.755 18.260 19.000 0.024 0.000 0.810 117 A HN -0.242 7.738 8.150 0.025 0.185 0.445 118 L N -2.850 118.418 121.223 0.074 0.000 2.027 118 L HA -0.352 4.018 4.340 0.049 0.000 0.206 118 L C 2.407 179.319 176.870 0.069 0.000 1.074 118 L CA 2.854 57.734 54.840 0.066 0.000 0.745 118 L CB -0.331 41.773 42.059 0.074 0.000 0.898 118 L HN -0.315 7.856 8.230 0.086 0.111 0.433 119 V N -4.359 115.617 119.914 0.104 0.000 2.548 119 V HA -0.389 3.764 4.120 0.055 0.000 0.249 119 V C 1.209 177.350 176.094 0.079 0.000 1.055 119 V CA 2.994 65.348 62.300 0.091 0.000 1.065 119 V CB -0.526 31.368 31.823 0.118 0.000 0.681 119 V HN -0.122 8.155 8.190 0.146 0.000 0.462 120 D N -0.353 120.099 120.400 0.087 0.000 2.158 120 D HA -0.336 4.346 4.640 0.069 0.000 0.197 120 D C 1.946 178.272 176.300 0.042 0.000 0.995 120 D CA 4.167 58.205 54.000 0.063 0.000 0.846 120 D CB -0.195 40.636 40.800 0.052 0.000 0.941 120 D HN 0.282 8.609 8.370 0.103 0.104 0.456 121 G N -3.065 105.758 108.800 0.038 0.000 2.453 121 G HA2 -0.092 3.882 3.960 0.024 0.000 0.215 121 G HA3 -0.092 3.883 3.960 0.025 0.000 0.215 121 G C 1.854 176.768 174.900 0.023 0.000 1.147 121 G CA 1.075 46.191 45.100 0.027 0.000 0.802 121 G HN -0.757 7.548 8.290 0.043 0.011 0.535 122 L N 1.600 122.838 121.223 0.025 0.000 2.201 122 L HA -0.308 4.040 4.340 0.013 0.000 0.212 122 L C 0.900 177.778 176.870 0.013 0.000 1.105 122 L CA 2.077 56.927 54.840 0.017 0.000 0.775 122 L CB -0.307 41.761 42.059 0.015 0.000 0.913 122 L HN -0.844 7.305 8.230 0.033 0.102 0.440 123 R N -3.426 117.086 120.500 0.019 0.000 2.299 123 R HA -0.142 4.203 4.340 0.009 0.000 0.197 123 R C 1.003 177.312 176.300 0.015 0.000 0.971 123 R CA 1.028 57.138 56.100 0.016 0.000 1.030 123 R CB -0.419 29.896 30.300 0.024 0.000 0.932 123 R HN -0.025 8.236 8.270 0.028 0.025 0.477 124 R N 1.425 121.935 120.500 0.015 0.000 3.701 124 R HA -0.014 4.334 4.340 0.013 0.000 0.210 124 R C -1.160 175.146 176.300 0.009 0.000 1.598 124 R CA -0.227 55.880 56.100 0.013 0.000 1.427 124 R CB -1.825 28.484 30.300 0.014 0.000 1.339 124 R HN -0.582 7.500 8.270 0.017 0.199 0.720 125 E N -1.327 118.878 120.200 0.007 0.000 5.642 125 E HA -0.225 4.127 4.350 0.004 0.000 0.186 125 E C -1.933 174.670 176.600 0.004 0.000 1.588 125 E CA -0.342 56.061 56.400 0.005 0.000 1.263 125 E CB -0.889 28.814 29.700 0.005 0.000 1.005 125 E HN -0.363 7.950 8.360 0.008 0.051 0.322 126 P HA -0.172 4.363 4.420 0.002 -0.114 0.256 126 P C 0.238 177.539 177.300 0.001 0.000 1.173 126 P CA 0.607 63.708 63.100 0.001 0.000 0.768 126 P CB 0.188 31.886 31.700 -0.002 0.000 0.758 127 G N 3.280 112.081 108.800 0.002 0.000 3.977 127 G HA2 -0.065 3.896 3.960 0.001 0.000 0.224 127 G HA3 -0.065 3.896 3.960 0.002 0.000 0.224 127 G C -1.462 173.440 174.900 0.004 0.000 0.978 127 G CA 0.229 45.330 45.100 0.002 0.000 1.222 127 G HN 0.434 8.725 8.290 0.003 0.000 0.696 128 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 3.965 3.960 0.008 0.000 0.244 128 G CA 0.000 45.104 45.100 0.006 0.000 0.502 128 G HN 0.000 8.293 8.290 0.004 0.000 0.925