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 2k3n_1_A DATA FIRST_RESID 3 DATA SEQUENCE SGATSQAASQ SASSSYSSAF AQAASSALAT SSAISRAFAS VSSASAASSL DATA SEQUENCE AYNIGLSAAR SLGIASDTAL AGALAQAVGG VGAGASASAY ANAIARAAGQ DATA SEQUENCE FLATQGVLNA GNASALAGSF ARALSASAES QSFAQSQAYQ QASAFQQAAA DATA SEQUENCE QSAAQSASRA 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 3 S HA 0.000 4.471 4.470 0.002 0.000 0.327 3 S C 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.201 58.200 0.002 0.000 1.107 3 S CB 0.000 63.201 63.200 0.002 0.000 0.593 4 G N 4.144 112.945 108.800 0.002 0.000 2.473 4 G HA2 -0.231 3.731 3.960 0.002 0.000 0.289 4 G HA3 -0.231 3.730 3.960 0.002 0.000 0.289 4 G C -1.170 173.732 174.900 0.003 0.000 1.084 4 G CA -0.246 44.856 45.100 0.003 0.000 1.215 4 G HN -0.060 8.231 8.290 0.002 0.000 0.527 5 A N 0.207 123.029 122.820 0.003 0.000 2.605 5 A HA 0.370 4.692 4.320 0.004 0.000 0.293 5 A C -0.789 176.798 177.584 0.004 0.000 1.216 5 A CA 0.271 52.310 52.037 0.004 0.000 0.742 5 A CB 0.816 19.818 19.000 0.004 0.000 1.170 5 A HN -0.174 7.978 8.150 0.003 0.000 0.443 6 T N 2.278 116.835 114.554 0.004 0.000 4.047 6 T HA 0.018 4.371 4.350 0.005 0.000 0.286 6 T C -0.601 174.102 174.700 0.005 0.000 0.945 6 T CA 0.080 62.182 62.100 0.005 0.000 1.079 6 T CB 0.055 68.925 68.868 0.004 0.000 1.094 6 T HN 0.013 8.256 8.240 0.004 0.000 0.492 7 S N 2.716 118.420 115.700 0.006 0.000 2.519 7 S HA -0.074 4.399 4.470 0.006 0.000 0.310 7 S C 0.318 174.922 174.600 0.007 0.000 1.201 7 S CA 0.792 58.996 58.200 0.006 0.000 1.179 7 S CB 0.528 63.732 63.200 0.007 0.000 1.104 7 S HN 0.074 8.387 8.310 0.006 0.000 0.527 8 Q N 7.011 126.815 119.800 0.007 0.000 2.096 8 Q HA -0.289 4.055 4.340 0.007 0.000 0.204 8 Q C -0.385 175.621 176.000 0.009 0.000 0.982 8 Q CA 1.257 57.064 55.803 0.007 0.000 0.850 8 Q CB 0.174 28.916 28.738 0.006 0.000 0.901 8 Q HN 0.370 8.643 8.270 0.006 0.000 0.422 9 A N -1.678 121.147 122.820 0.009 0.000 2.610 9 A HA -0.246 4.080 4.320 0.010 0.000 0.299 9 A C -1.236 176.356 177.584 0.013 0.000 1.487 9 A CA -0.265 51.778 52.037 0.011 0.000 0.743 9 A CB -1.780 17.227 19.000 0.012 0.000 1.070 9 A HN 0.172 8.327 8.150 0.008 0.000 0.439 10 A N -1.125 121.702 122.820 0.011 0.000 5.100 10 A HA -0.264 4.062 4.320 0.009 0.000 0.533 10 A C -0.190 177.401 177.584 0.011 0.000 1.142 10 A CA 0.056 52.100 52.037 0.011 0.000 0.463 10 A CB -0.336 18.672 19.000 0.014 0.000 3.021 10 A HN -0.165 7.991 8.150 0.009 0.000 0.487 11 S N -1.069 114.637 115.700 0.009 0.000 2.383 11 S HA -0.238 4.234 4.470 0.005 0.000 0.227 11 S C -0.110 174.494 174.600 0.007 0.000 1.026 11 S CA 1.472 59.675 58.200 0.005 0.000 0.981 11 S CB 0.150 63.350 63.200 0.000 0.000 0.818 11 S HN 0.161 8.476 8.310 0.008 0.000 0.472 12 Q N -0.668 119.140 119.800 0.014 0.000 2.271 12 Q HA 0.150 4.498 4.340 0.014 0.000 0.258 12 Q C -0.188 175.834 176.000 0.037 0.000 0.936 12 Q CA -0.525 55.292 55.803 0.023 0.000 0.909 12 Q CB 0.667 29.424 28.738 0.032 0.000 1.253 12 Q HN -0.573 7.706 8.270 0.016 0.000 0.440 13 S N 4.402 120.128 115.700 0.044 0.000 2.368 13 S HA -0.299 4.191 4.470 0.034 0.000 0.225 13 S C 0.439 175.071 174.600 0.052 0.000 1.030 13 S CA 2.103 60.331 58.200 0.045 0.000 0.999 13 S CB 0.204 63.433 63.200 0.049 0.000 0.844 13 S HN 0.470 8.805 8.310 0.042 0.000 0.459 14 A N -1.926 120.939 122.820 0.075 0.000 1.996 14 A HA 0.117 4.466 4.320 0.048 0.000 0.185 14 A C -0.834 176.805 177.584 0.091 0.000 1.803 14 A CA 0.100 52.179 52.037 0.070 0.000 1.335 14 A CB 0.924 19.961 19.000 0.062 0.000 1.486 14 A HN -0.139 8.070 8.150 0.098 0.000 0.408 15 S N -2.383 113.425 115.700 0.180 0.000 3.524 15 S HA -0.260 4.561 4.470 0.584 0.000 0.377 15 S C -0.422 174.248 174.600 0.116 0.000 0.949 15 S CA 0.572 58.944 58.200 0.287 0.000 1.264 15 S CB -0.176 63.139 63.200 0.191 0.000 0.918 15 S HN 0.057 8.490 8.310 0.205 0.000 0.517 16 S N 0.355 115.985 115.700 -0.116 0.000 3.640 16 S HA 0.085 4.386 4.470 -0.282 0.000 0.246 16 S C -0.167 174.109 174.600 -0.540 0.000 1.133 16 S CA 0.275 58.295 58.200 -0.300 0.000 0.882 16 S CB 0.739 63.864 63.200 -0.125 0.000 1.015 16 S HN -0.257 8.034 8.310 -0.032 0.000 0.469 17 S N 0.731 116.186 115.700 -0.407 0.000 2.751 17 S HA 0.467 4.714 4.470 -0.371 0.000 0.247 17 S C -0.356 174.157 174.600 -0.145 0.000 1.103 17 S CA -0.782 57.244 58.200 -0.289 0.000 1.090 17 S CB 0.341 63.465 63.200 -0.128 0.000 0.928 17 S HN 0.018 8.193 8.310 -0.225 0.000 0.502 18 Y N -0.666 119.649 120.300 0.025 0.000 2.497 18 Y HA -0.270 4.322 4.550 0.069 0.000 0.292 18 Y C 1.277 177.222 175.900 0.076 0.000 1.137 18 Y CA -0.961 57.170 58.100 0.051 0.000 1.285 18 Y CB -1.143 37.337 38.460 0.034 0.000 0.991 18 Y HN -0.027 7.676 8.280 -0.961 0.000 0.556 19 S N 0.135 115.995 115.700 0.266 0.000 2.371 19 S HA -0.340 4.222 4.470 0.154 0.000 0.224 19 S C 2.118 176.836 174.600 0.196 0.000 1.029 19 S CA 2.494 60.803 58.200 0.182 0.000 0.978 19 S CB -0.712 62.529 63.200 0.068 0.000 0.833 19 S HN -0.002 8.282 8.310 0.036 0.047 0.466 20 S N 2.649 118.432 115.700 0.139 0.000 2.371 20 S HA -0.294 4.267 4.470 0.152 0.000 0.224 20 S C 1.506 176.207 174.600 0.169 0.000 1.029 20 S CA 2.200 60.482 58.200 0.137 0.000 0.978 20 S CB -0.326 62.917 63.200 0.072 0.000 0.833 20 S HN -0.337 8.020 8.310 0.079 0.000 0.466 21 A N 1.273 124.195 122.820 0.169 0.000 1.930 21 A HA -0.244 4.147 4.320 0.118 0.000 0.217 21 A C 1.577 179.287 177.584 0.209 0.000 1.175 21 A CA 2.734 54.868 52.037 0.161 0.000 0.627 21 A CB -0.890 18.197 19.000 0.145 0.000 0.815 21 A HN -0.708 7.533 8.150 0.151 0.000 0.443 22 F N 0.120 120.139 119.950 0.115 0.000 2.043 22 F HA -0.546 4.050 4.527 0.116 0.000 0.297 22 F C 0.769 176.656 175.800 0.145 0.000 1.121 22 F CA 3.216 61.290 58.000 0.124 0.000 1.199 22 F CB 0.062 39.133 39.000 0.117 0.000 0.968 22 F HN 0.063 8.505 8.300 0.418 0.109 0.478 23 A N -3.604 119.447 122.820 0.385 0.000 2.125 23 A HA -0.387 4.074 4.320 0.235 0.000 0.219 23 A C 2.229 179.882 177.584 0.114 0.000 1.156 23 A CA 2.600 54.793 52.037 0.260 0.000 0.671 23 A CB -0.952 18.238 19.000 0.315 0.000 0.794 23 A HN -0.446 8.035 8.150 0.551 0.000 0.459 24 Q N -1.064 118.789 119.800 0.088 0.000 2.049 24 Q HA -0.310 4.059 4.340 0.048 0.000 0.198 24 Q C 1.978 177.979 176.000 0.001 0.000 0.971 24 Q CA 2.981 58.812 55.803 0.047 0.000 0.833 24 Q CB -0.407 28.364 28.738 0.055 0.000 0.896 24 Q HN -0.256 7.947 8.270 0.124 0.141 0.434 25 A N -1.031 121.771 122.820 -0.029 0.000 2.067 25 A HA -0.099 4.195 4.320 -0.044 0.000 0.217 25 A C 1.618 179.123 177.584 -0.132 0.000 1.156 25 A CA 1.915 53.911 52.037 -0.069 0.000 0.683 25 A CB -0.952 18.010 19.000 -0.063 0.000 0.808 25 A HN -0.544 7.598 8.150 -0.013 0.000 0.455 26 A N -0.742 121.966 122.820 -0.188 0.000 1.892 26 A HA -0.353 3.879 4.320 -0.306 -0.096 0.218 26 A C 1.715 179.219 177.584 -0.135 0.000 1.188 26 A CA 2.843 54.757 52.037 -0.206 0.000 0.631 26 A CB -0.921 18.036 19.000 -0.070 0.000 0.822 26 A HN 0.127 8.159 8.150 -0.198 0.000 0.447 27 S N -2.353 113.314 115.700 -0.054 0.000 2.400 27 S HA -0.393 4.062 4.470 -0.025 0.000 0.232 27 S C 2.175 176.749 174.600 -0.043 0.000 1.025 27 S CA 3.012 61.194 58.200 -0.029 0.000 0.993 27 S CB -0.637 62.566 63.200 0.005 0.000 0.808 27 S HN -0.465 7.830 8.310 -0.026 0.000 0.478 28 S N 1.402 117.070 115.700 -0.053 0.000 2.370 28 S HA -0.263 4.187 4.470 -0.033 0.000 0.226 28 S C 1.234 175.797 174.600 -0.062 0.000 1.033 28 S CA 2.877 61.047 58.200 -0.048 0.000 1.011 28 S CB -0.091 63.081 63.200 -0.046 0.000 0.852 28 S HN -0.524 7.611 8.310 -0.058 0.140 0.457 29 A N 0.276 123.040 122.820 -0.093 0.000 1.935 29 A HA -0.115 4.157 4.320 -0.081 0.000 0.214 29 A C 2.151 179.674 177.584 -0.102 0.000 1.178 29 A CA 2.049 54.024 52.037 -0.104 0.000 0.640 29 A CB -0.201 18.712 19.000 -0.144 0.000 0.825 29 A HN -0.630 7.451 8.150 -0.114 0.000 0.447 30 L N 0.178 121.336 121.223 -0.108 0.000 2.079 30 L HA -0.389 3.896 4.340 -0.091 0.000 0.210 30 L C 2.265 179.110 176.870 -0.041 0.000 1.081 30 L CA 3.472 58.265 54.840 -0.077 0.000 0.752 30 L CB -0.007 42.018 42.059 -0.056 0.000 0.896 30 L HN 0.126 8.281 8.230 -0.125 0.000 0.433 31 A N -3.168 119.632 122.820 -0.034 0.000 2.067 31 A HA -0.229 4.084 4.320 -0.012 0.000 0.219 31 A C 1.253 178.821 177.584 -0.026 0.000 1.158 31 A CA 2.471 54.495 52.037 -0.022 0.000 0.661 31 A CB -0.744 18.245 19.000 -0.017 0.000 0.801 31 A HN 0.081 8.102 8.150 -0.039 0.105 0.452 32 T N -2.288 112.244 114.554 -0.037 0.000 3.085 32 T HA -0.129 4.204 4.350 -0.029 0.000 0.263 32 T C 0.194 174.871 174.700 -0.038 0.000 1.127 32 T CA 1.686 63.764 62.100 -0.037 0.000 1.103 32 T CB 0.146 68.989 68.868 -0.043 0.000 0.921 32 T HN -0.668 7.388 8.240 -0.046 0.156 0.510 33 S N 1.017 116.693 115.700 -0.041 0.000 2.327 33 S HA 0.292 4.738 4.470 -0.040 0.000 0.203 33 S C -0.617 173.963 174.600 -0.033 0.000 1.326 33 S CA -1.008 57.166 58.200 -0.043 0.000 1.248 33 S CB 0.498 63.661 63.200 -0.061 0.000 1.199 33 S HN -0.507 7.589 8.310 -0.042 0.189 0.422 34 S N 3.729 119.416 115.700 -0.022 0.000 2.420 34 S HA -0.380 4.088 4.470 -0.004 0.000 0.237 34 S C 1.687 176.278 174.600 -0.014 0.000 1.023 34 S CA 2.892 61.085 58.200 -0.012 0.000 0.991 34 S CB -0.105 63.090 63.200 -0.008 0.000 0.792 34 S HN 0.454 8.751 8.310 -0.022 0.000 0.488 35 A N 1.473 124.278 122.820 -0.024 0.000 2.131 35 A HA -0.226 4.081 4.320 -0.022 0.000 0.220 35 A C 1.615 179.163 177.584 -0.060 0.000 1.158 35 A CA 2.167 54.185 52.037 -0.031 0.000 0.665 35 A CB -1.067 17.917 19.000 -0.027 0.000 0.795 35 A HN 0.086 8.184 8.150 -0.026 0.037 0.460 36 I N -1.533 118.995 120.570 -0.069 0.000 2.226 36 I HA -0.484 3.568 4.170 -0.197 0.000 0.245 36 I C 0.980 177.021 176.117 -0.127 0.000 1.100 36 I CA 3.424 64.648 61.300 -0.128 0.000 1.374 36 I CB -0.011 37.945 38.000 -0.073 0.000 1.057 36 I HN 0.250 8.282 8.210 -0.049 0.148 0.413 37 S N -0.404 115.305 115.700 0.015 0.000 2.402 37 S HA -0.336 4.307 4.470 0.288 0.000 0.229 37 S C 2.032 176.659 174.600 0.046 0.000 1.021 37 S CA 3.175 61.438 58.200 0.106 0.000 0.974 37 S CB -0.479 62.766 63.200 0.076 0.000 0.800 37 S HN -0.460 7.858 8.310 0.013 0.000 0.484 38 R N 1.473 121.966 120.500 -0.011 0.000 2.092 38 R HA -0.199 4.143 4.340 0.003 0.000 0.231 38 R C 1.815 178.084 176.300 -0.052 0.000 1.119 38 R CA 2.232 58.321 56.100 -0.018 0.000 0.970 38 R CB -0.546 29.744 30.300 -0.016 0.000 0.864 38 R HN -0.769 7.379 8.270 -0.020 0.110 0.440 39 A N -0.986 121.747 122.820 -0.144 0.000 1.902 39 A HA -0.175 4.071 4.320 -0.123 0.000 0.217 39 A C 1.642 179.091 177.584 -0.225 0.000 1.181 39 A CA 2.713 54.615 52.037 -0.226 0.000 0.623 39 A CB -0.738 18.044 19.000 -0.364 0.000 0.818 39 A HN -0.450 7.507 8.150 -0.162 0.096 0.443 40 F N -3.493 116.460 119.950 0.006 0.000 2.234 40 F HA -0.268 4.281 4.527 0.036 0.000 0.299 40 F C 2.641 178.420 175.800 -0.036 0.000 1.087 40 F CA 1.824 59.812 58.000 -0.019 0.000 1.340 40 F CB -0.614 38.312 39.000 -0.124 0.000 1.031 40 F HN -0.743 7.334 8.300 -0.371 0.000 0.500 41 A N -0.640 122.246 122.820 0.110 0.000 2.070 41 A HA -0.289 4.062 4.320 0.052 0.000 0.220 41 A C 1.205 178.818 177.584 0.047 0.000 1.159 41 A CA 2.447 54.518 52.037 0.057 0.000 0.656 41 A CB -1.036 17.983 19.000 0.030 0.000 0.800 41 A HN 0.221 8.354 8.150 0.091 0.072 0.453 42 S N -3.997 111.728 115.700 0.041 0.000 2.489 42 S HA -0.132 4.354 4.470 0.027 0.000 0.228 42 S C -0.724 173.909 174.600 0.055 0.000 0.995 42 S CA 1.387 59.608 58.200 0.035 0.000 0.934 42 S CB 0.704 63.913 63.200 0.015 0.000 0.771 42 S HN -0.515 7.694 8.310 0.028 0.118 0.522 43 V N -2.476 117.495 119.914 0.095 0.000 2.419 43 V HA 0.235 4.405 4.120 0.084 0.000 0.287 43 V C -1.233 174.942 176.094 0.135 0.000 1.017 43 V CA -1.835 60.535 62.300 0.117 0.000 0.844 43 V CB 0.675 32.590 31.823 0.152 0.000 1.011 43 V HN -0.619 7.479 8.190 0.118 0.163 0.429 44 S N 4.200 119.957 115.700 0.094 0.000 2.552 44 S HA 0.075 4.598 4.470 0.089 0.000 0.246 44 S C 0.044 174.695 174.600 0.084 0.000 1.019 44 S CA 0.055 58.304 58.200 0.081 0.000 1.045 44 S CB 0.608 63.839 63.200 0.052 0.000 0.784 44 S HN 0.151 8.505 8.310 0.073 0.000 0.453 45 S N 1.508 117.271 115.700 0.106 0.000 2.614 45 S HA 0.217 4.729 4.470 0.070 0.000 0.288 45 S C -0.540 174.121 174.600 0.102 0.000 1.137 45 S CA -0.781 57.470 58.200 0.086 0.000 0.992 45 S CB 2.546 65.783 63.200 0.061 0.000 1.026 45 S HN -0.604 7.700 8.310 0.134 0.087 0.486 46 A N 6.533 129.398 122.820 0.073 0.000 1.873 46 A HA -0.310 4.029 4.320 0.032 0.000 0.218 46 A C 1.452 179.038 177.584 0.003 0.000 1.193 46 A CA 3.029 55.084 52.037 0.030 0.000 0.629 46 A CB -0.108 18.896 19.000 0.007 0.000 0.826 46 A HN 0.639 8.827 8.150 0.063 0.000 0.447 47 S N -0.474 115.232 115.700 0.012 0.000 2.383 47 S HA -0.308 4.157 4.470 -0.007 0.000 0.227 47 S C 1.463 176.078 174.600 0.025 0.000 1.026 47 S CA 2.505 60.709 58.200 0.006 0.000 0.981 47 S CB -0.200 63.001 63.200 0.002 0.000 0.818 47 S HN 0.098 8.417 8.310 0.016 0.000 0.472 48 A N 1.726 124.574 122.820 0.047 0.000 1.968 48 A HA -0.132 4.218 4.320 0.052 0.000 0.217 48 A C 1.593 179.244 177.584 0.111 0.000 1.169 48 A CA 2.326 54.404 52.037 0.068 0.000 0.638 48 A CB -0.936 18.106 19.000 0.071 0.000 0.812 48 A HN 0.072 8.251 8.150 0.049 0.000 0.446 49 A N -1.393 121.510 122.820 0.138 0.000 1.930 49 A HA -0.314 4.186 4.320 0.300 0.000 0.217 49 A C 1.978 179.629 177.584 0.111 0.000 1.175 49 A CA 2.958 55.113 52.037 0.196 0.000 0.627 49 A CB -0.916 18.213 19.000 0.215 0.000 0.815 49 A HN 0.223 8.443 8.150 0.117 0.000 0.443 50 S N -0.056 115.665 115.700 0.036 0.000 2.370 50 S HA -0.460 4.029 4.470 0.032 0.000 0.226 50 S C 2.438 177.098 174.600 0.100 0.000 1.033 50 S CA 3.688 61.913 58.200 0.041 0.000 1.011 50 S CB -0.318 62.887 63.200 0.008 0.000 0.852 50 S HN -0.256 7.991 8.310 0.010 0.069 0.457 51 S N 3.378 119.129 115.700 0.085 0.000 2.382 51 S HA -0.302 4.229 4.470 0.101 0.000 0.228 51 S C 1.714 176.403 174.600 0.147 0.000 1.027 51 S CA 3.309 61.568 58.200 0.099 0.000 0.991 51 S CB -0.083 63.147 63.200 0.050 0.000 0.823 51 S HN -0.340 8.007 8.310 0.061 0.000 0.469 52 L N 2.106 123.419 121.223 0.150 0.000 2.017 52 L HA -0.403 4.014 4.340 0.127 0.000 0.208 52 L C 0.914 177.889 176.870 0.175 0.000 1.073 52 L CA 3.291 58.228 54.840 0.161 0.000 0.745 52 L CB -0.163 42.014 42.059 0.197 0.000 0.894 52 L HN 0.100 8.237 8.230 0.146 0.180 0.432 53 A N -1.034 121.904 122.820 0.196 0.000 1.883 53 A HA -0.389 4.038 4.320 0.179 0.000 0.217 53 A C 1.870 179.532 177.584 0.131 0.000 1.186 53 A CA 3.152 55.290 52.037 0.167 0.000 0.624 53 A CB -1.161 17.922 19.000 0.139 0.000 0.822 53 A HN 0.293 8.562 8.150 0.199 0.000 0.444 54 Y N -0.465 119.861 120.300 0.042 0.000 2.145 54 Y HA -0.452 4.103 4.550 0.008 0.000 0.286 54 Y C 1.990 177.903 175.900 0.023 0.000 1.145 54 Y CA 4.338 62.450 58.100 0.020 0.000 1.148 54 Y CB 0.184 38.649 38.460 0.009 0.000 0.981 54 Y HN -0.039 8.403 8.280 0.271 0.000 0.507 55 N N -0.360 118.487 118.700 0.244 0.000 2.039 55 N HA -0.299 4.554 4.740 0.187 0.000 0.193 55 N C 2.453 178.008 175.510 0.076 0.000 1.044 55 N CA 3.213 56.358 53.050 0.158 0.000 0.847 55 N CB -0.086 38.481 38.487 0.134 0.000 1.030 55 N HN 0.141 8.572 8.380 0.265 0.107 0.422 56 I N -1.632 118.983 120.570 0.074 0.000 2.439 56 I HA -0.145 4.052 4.170 0.045 0.000 0.251 56 I C 2.261 178.407 176.117 0.049 0.000 1.139 56 I CA 1.307 62.641 61.300 0.057 0.000 1.438 56 I CB -1.447 36.589 38.000 0.061 0.000 1.085 56 I HN 0.412 8.575 8.210 0.098 0.106 0.427 57 G N 0.900 109.718 108.800 0.030 0.000 2.514 57 G HA2 -0.359 3.623 3.960 0.037 0.000 0.217 57 G HA3 -0.359 3.674 3.960 -0.084 -0.123 0.217 57 G C 1.127 175.983 174.900 -0.073 0.000 1.198 57 G CA 2.390 47.477 45.100 -0.023 0.000 0.780 57 G HN 0.221 8.429 8.290 0.041 0.106 0.565 58 L N -0.466 120.682 121.223 -0.125 0.000 2.191 58 L HA -0.321 3.934 4.340 -0.143 0.000 0.212 58 L C 2.309 179.159 176.870 -0.034 0.000 1.103 58 L CA 3.116 57.890 54.840 -0.110 0.000 0.769 58 L CB -0.161 41.833 42.059 -0.109 0.000 0.908 58 L HN -0.198 7.937 8.230 -0.158 0.000 0.438 59 S N -0.716 114.983 115.700 -0.002 0.000 2.362 59 S HA -0.288 4.191 4.470 0.015 0.000 0.221 59 S C 1.867 176.482 174.600 0.026 0.000 1.032 59 S CA 2.981 61.191 58.200 0.016 0.000 0.973 59 S CB -0.056 63.159 63.200 0.026 0.000 0.849 59 S HN -0.644 7.542 8.310 0.002 0.126 0.465 60 A N 1.260 124.107 122.820 0.044 0.000 1.940 60 A HA -0.274 4.091 4.320 0.075 0.000 0.219 60 A C 1.399 179.027 177.584 0.075 0.000 1.176 60 A CA 2.641 54.728 52.037 0.083 0.000 0.631 60 A CB -0.627 18.465 19.000 0.154 0.000 0.814 60 A HN 0.231 8.408 8.150 0.044 0.000 0.446 61 A N -1.352 121.485 122.820 0.029 0.000 1.915 61 A HA -0.394 3.971 4.320 0.001 -0.044 0.220 61 A C 1.819 179.414 177.584 0.018 0.000 1.198 61 A CA 3.246 55.283 52.037 -0.001 0.000 0.647 61 A CB -0.674 18.293 19.000 -0.056 0.000 0.825 61 A HN 0.559 8.714 8.150 0.008 0.000 0.456 62 R N -2.938 117.572 120.500 0.017 0.000 2.161 62 R HA -0.170 4.181 4.340 0.017 0.000 0.213 62 R C 2.595 178.913 176.300 0.029 0.000 1.055 62 R CA 2.322 58.433 56.100 0.019 0.000 0.996 62 R CB 0.119 30.426 30.300 0.013 0.000 0.901 62 R HN -0.441 7.825 8.270 0.011 0.010 0.456 63 S N 0.621 116.344 115.700 0.038 0.000 2.383 63 S HA -0.224 4.264 4.470 0.030 0.000 0.227 63 S C 1.415 176.049 174.600 0.057 0.000 1.026 63 S CA 2.836 61.061 58.200 0.042 0.000 0.981 63 S CB 0.096 63.322 63.200 0.044 0.000 0.818 63 S HN -0.605 7.637 8.310 0.039 0.091 0.472 64 L N -3.139 118.132 121.223 0.079 0.000 2.307 64 L HA -0.004 4.392 4.340 0.093 0.000 0.211 64 L C 1.060 177.971 176.870 0.068 0.000 1.099 64 L CA 0.241 55.138 54.840 0.094 0.000 0.816 64 L CB 0.290 42.434 42.059 0.142 0.000 0.952 64 L HN -0.030 8.249 8.230 0.083 0.000 0.455 65 G N -2.177 106.654 108.800 0.052 0.000 2.238 65 G HA2 -0.338 3.641 3.960 0.031 0.000 0.217 65 G HA3 -0.338 3.646 3.960 0.039 0.000 0.217 65 G C -0.001 174.922 174.900 0.038 0.000 0.996 65 G CA 0.244 45.368 45.100 0.039 0.000 0.632 65 G HN -0.132 8.012 8.290 0.049 0.175 0.503 66 I N 3.949 124.547 120.570 0.048 0.000 2.366 66 I HA -0.101 4.107 4.170 0.062 0.000 0.302 66 I C -0.673 175.445 176.117 0.002 0.000 1.194 66 I CA -1.407 59.924 61.300 0.052 0.000 1.667 66 I CB -1.940 36.118 38.000 0.096 0.000 1.501 66 I HN -0.402 7.768 8.210 0.058 0.075 0.776 67 A N 5.672 128.490 122.820 -0.003 0.000 2.225 67 A HA -0.291 4.004 4.320 -0.041 0.000 0.215 67 A C 0.882 178.425 177.584 -0.069 0.000 1.164 67 A CA 2.072 54.091 52.037 -0.030 0.000 0.710 67 A CB -0.254 18.739 19.000 -0.011 0.000 0.780 67 A HN -0.549 7.568 8.150 0.014 0.041 0.473 68 S N -2.893 112.763 115.700 -0.073 0.000 2.805 68 S HA -0.207 4.206 4.470 -0.095 0.000 0.230 68 S C 0.913 175.277 174.600 -0.394 0.000 0.968 68 S CA 0.033 58.145 58.200 -0.146 0.000 0.976 68 S CB -0.531 62.680 63.200 0.018 0.000 0.787 68 S HN -0.076 8.141 8.310 -0.019 0.082 0.533 69 D N 2.112 122.313 120.400 -0.331 0.000 2.354 69 D HA -0.246 4.083 4.640 -0.518 0.000 0.216 69 D C 1.292 177.358 176.300 -0.390 0.000 0.970 69 D CA 2.694 56.457 54.000 -0.395 0.000 0.905 69 D CB -0.099 40.527 40.800 -0.290 0.000 0.903 69 D HN 0.024 8.127 8.370 -0.217 0.137 0.508 70 T N 1.037 115.425 114.554 -0.276 0.000 2.685 70 T HA -0.458 3.795 4.350 -0.162 0.000 0.268 70 T C 1.326 175.925 174.700 -0.168 0.000 1.034 70 T CA 3.749 65.743 62.100 -0.176 0.000 1.149 70 T CB -0.261 68.561 68.868 -0.077 0.000 0.860 70 T HN -0.190 7.859 8.240 -0.227 0.055 0.449 71 A N -0.379 122.292 122.820 -0.249 0.000 1.943 71 A HA -0.017 4.253 4.320 -0.083 0.000 0.213 71 A C 1.485 178.907 177.584 -0.269 0.000 1.181 71 A CA 2.177 54.096 52.037 -0.198 0.000 0.653 71 A CB -0.501 18.425 19.000 -0.123 0.000 0.833 71 A HN -0.671 7.265 8.150 -0.341 0.009 0.451 72 L N -0.302 120.620 121.223 -0.502 0.000 1.970 72 L HA -0.411 3.762 4.340 -0.278 0.000 0.212 72 L C 1.611 178.335 176.870 -0.243 0.000 1.071 72 L CA 3.436 58.043 54.840 -0.389 0.000 0.751 72 L CB -0.109 41.665 42.059 -0.476 0.000 0.889 72 L HN -0.795 6.948 8.230 -0.712 0.060 0.432 73 A N -2.163 120.459 122.820 -0.330 0.000 1.908 73 A HA -0.346 3.827 4.320 -0.245 0.000 0.218 73 A C 2.042 179.577 177.584 -0.083 0.000 1.181 73 A CA 3.354 55.167 52.037 -0.373 0.000 0.627 73 A CB -0.899 17.479 19.000 -1.036 0.000 0.818 73 A HN 0.574 8.360 8.150 -0.417 0.114 0.445 74 G N -3.534 105.256 108.800 -0.016 0.000 2.535 74 G HA2 -0.259 3.841 3.960 0.234 0.000 0.218 74 G HA3 -0.259 3.757 3.960 0.094 0.000 0.218 74 G C -0.325 174.605 174.900 0.050 0.000 1.122 74 G CA 0.978 46.145 45.100 0.112 0.000 0.769 74 G HN -0.196 8.014 8.290 -0.134 0.000 0.549 75 A N -0.305 122.518 122.820 0.005 0.000 2.138 75 A HA 0.274 4.605 4.320 0.018 0.000 0.203 75 A C 0.979 178.566 177.584 0.005 0.000 1.286 75 A CA 0.289 52.330 52.037 0.007 0.000 0.929 75 A CB 0.734 19.736 19.000 0.004 0.000 0.975 75 A HN -0.178 7.760 8.150 -0.040 0.188 0.480 76 L N 0.914 122.134 121.223 -0.005 0.000 2.072 76 L HA -0.260 4.088 4.340 0.014 0.000 0.205 76 L C 1.151 178.039 176.870 0.031 0.000 1.079 76 L CA 2.859 57.705 54.840 0.011 0.000 0.752 76 L CB -0.125 41.932 42.059 -0.004 0.000 0.906 76 L HN 0.474 8.575 8.230 -0.033 0.109 0.436 77 A N -1.713 121.143 122.820 0.061 0.000 1.940 77 A HA -0.357 3.999 4.320 0.059 0.000 0.219 77 A C 2.242 179.834 177.584 0.012 0.000 1.176 77 A CA 3.298 55.374 52.037 0.066 0.000 0.631 77 A CB -0.830 18.254 19.000 0.141 0.000 0.814 77 A HN 0.057 8.252 8.150 0.075 0.000 0.446 78 Q N -2.210 117.598 119.800 0.013 0.000 2.245 78 Q HA -0.229 4.102 4.340 -0.015 0.000 0.201 78 Q C 2.277 178.262 176.000 -0.026 0.000 0.955 78 Q CA 2.389 58.188 55.803 -0.007 0.000 0.870 78 Q CB -0.897 27.844 28.738 0.005 0.000 0.945 78 Q HN 0.276 8.457 8.270 0.029 0.106 0.461 79 A N 0.833 123.639 122.820 -0.022 0.000 1.843 79 A HA -0.131 4.174 4.320 -0.025 0.000 0.213 79 A C 1.988 179.521 177.584 -0.085 0.000 1.202 79 A CA 2.984 55.003 52.037 -0.030 0.000 0.607 79 A CB -0.586 18.415 19.000 0.001 0.000 0.847 79 A HN -0.056 7.996 8.150 -0.006 0.094 0.445 80 V N -2.047 117.798 119.914 -0.116 0.000 2.427 80 V HA -0.337 3.567 4.120 -0.359 0.000 0.248 80 V C 1.394 177.248 176.094 -0.400 0.000 1.051 80 V CA 2.983 65.104 62.300 -0.299 0.000 1.048 80 V CB -0.036 31.651 31.823 -0.228 0.000 0.666 80 V HN 0.066 8.222 8.190 -0.057 0.000 0.456 81 G N -4.073 104.598 108.800 -0.215 0.000 2.494 81 G HA2 -0.048 3.785 3.960 -0.211 0.000 0.216 81 G HA3 -0.048 3.939 3.960 -0.102 -0.088 0.216 81 G C 1.882 176.707 174.900 -0.126 0.000 1.140 81 G CA 1.095 46.095 45.100 -0.167 0.000 0.801 81 G HN -0.213 7.895 8.290 -0.134 0.102 0.536 82 G N 0.966 109.706 108.800 -0.100 0.000 2.479 82 G HA2 -0.169 3.762 3.960 -0.048 0.000 0.220 82 G HA3 -0.169 3.832 3.960 -0.052 -0.072 0.220 82 G C -0.259 174.599 174.900 -0.069 0.000 1.115 82 G CA 1.854 46.914 45.100 -0.066 0.000 0.757 82 G HN -0.284 7.845 8.290 -0.097 0.102 0.560 83 V N -1.103 118.743 119.914 -0.113 0.000 2.909 83 V HA 0.201 4.297 4.120 -0.041 0.000 0.362 83 V C -0.894 175.121 176.094 -0.131 0.000 1.356 83 V CA -1.899 60.351 62.300 -0.083 0.000 1.195 83 V CB -0.574 31.226 31.823 -0.039 0.000 1.256 83 V HN -0.905 7.146 8.190 -0.172 0.036 0.567 84 G N 1.625 110.313 108.800 -0.187 0.000 2.367 84 G HA2 -0.150 3.552 3.960 -0.431 0.000 0.282 84 G HA3 -0.150 3.713 3.960 -0.162 0.000 0.282 84 G C -0.557 174.355 174.900 0.020 0.000 1.140 84 G CA 0.587 45.577 45.100 -0.183 0.000 1.088 84 G HN -0.564 7.465 8.290 -0.154 0.169 0.431 85 A N 5.059 127.986 122.820 0.179 0.000 1.888 85 A HA -0.259 4.176 4.320 0.193 0.000 0.243 85 A C -1.062 176.574 177.584 0.087 0.000 1.351 85 A CA 0.805 52.934 52.037 0.153 0.000 0.702 85 A CB -1.042 18.023 19.000 0.109 0.000 1.185 85 A HN -0.388 7.981 8.150 0.365 0.000 0.265 86 G N -0.856 107.997 108.800 0.089 0.000 4.180 86 G HA2 -0.099 3.883 3.960 0.037 0.000 0.166 86 G HA3 -0.099 3.886 3.960 0.042 0.000 0.166 86 G C -1.028 173.898 174.900 0.044 0.000 0.816 86 G CA 0.665 45.795 45.100 0.050 0.000 0.880 86 G HN 0.119 8.483 8.290 0.124 0.000 0.399 87 A N 0.792 123.652 122.820 0.065 0.000 2.453 87 A HA 0.233 4.569 4.320 0.028 0.000 0.225 87 A C -0.757 176.834 177.584 0.011 0.000 2.127 87 A CA 0.100 52.164 52.037 0.044 0.000 0.864 87 A CB 1.115 20.151 19.000 0.061 0.000 1.440 87 A HN -0.023 8.193 8.150 0.110 0.000 0.566 88 S N -4.222 111.471 115.700 -0.012 0.000 2.701 88 S HA -0.033 4.323 4.470 -0.191 0.000 0.267 88 S C -0.408 174.013 174.600 -0.299 0.000 1.034 88 S CA -0.722 57.394 58.200 -0.140 0.000 0.867 88 S CB 0.228 63.384 63.200 -0.075 0.000 1.123 88 S HN -0.449 7.900 8.310 0.066 0.000 0.470 89 A N 1.701 124.268 122.820 -0.421 0.000 2.093 89 A HA -0.236 3.599 4.320 -0.808 0.000 0.222 89 A C 1.785 179.303 177.584 -0.110 0.000 1.162 89 A CA 2.792 54.599 52.037 -0.383 0.000 0.655 89 A CB -0.248 18.680 19.000 -0.119 0.000 0.805 89 A HN 0.565 8.536 8.150 -0.300 0.000 0.461 90 S N -1.594 114.078 115.700 -0.046 0.000 2.356 90 S HA -0.384 4.106 4.470 0.033 0.000 0.223 90 S C 1.516 176.144 174.600 0.048 0.000 1.032 90 S CA 3.173 61.382 58.200 0.015 0.000 1.005 90 S CB -0.366 62.841 63.200 0.013 0.000 0.867 90 S HN -0.518 7.719 8.310 -0.068 0.032 0.449 91 A N 1.078 123.936 122.820 0.064 0.000 1.930 91 A HA -0.194 4.169 4.320 0.071 0.000 0.217 91 A C 2.220 179.884 177.584 0.134 0.000 1.175 91 A CA 2.802 54.898 52.037 0.097 0.000 0.627 91 A CB -0.901 18.163 19.000 0.106 0.000 0.815 91 A HN -0.460 7.716 8.150 0.044 0.000 0.443 92 Y N -1.418 118.776 120.300 -0.178 0.000 2.145 92 Y HA -0.439 3.995 4.550 -0.194 0.000 0.286 92 Y C 2.563 178.408 175.900 -0.092 0.000 1.145 92 Y CA 2.488 60.423 58.100 -0.274 0.000 1.148 92 Y CB -0.821 37.152 38.460 -0.810 0.000 0.981 92 Y HN -0.249 8.190 8.280 0.266 0.000 0.507 93 A N -1.471 121.439 122.820 0.151 0.000 1.898 93 A HA -0.380 4.114 4.320 0.291 0.000 0.216 93 A C 2.245 179.937 177.584 0.181 0.000 1.181 93 A CA 3.188 55.350 52.037 0.209 0.000 0.620 93 A CB -0.793 18.315 19.000 0.180 0.000 0.819 93 A HN 0.653 8.740 8.150 0.087 0.115 0.442 94 N N -0.812 117.968 118.700 0.132 0.000 2.142 94 N HA -0.287 4.537 4.740 0.139 0.000 0.186 94 N C 2.127 177.711 175.510 0.123 0.000 1.023 94 N CA 2.637 55.761 53.050 0.122 0.000 0.852 94 N CB -0.486 38.054 38.487 0.087 0.000 0.998 94 N HN 0.210 8.548 8.380 0.110 0.108 0.424 95 A N 0.741 123.619 122.820 0.097 0.000 1.930 95 A HA -0.191 4.167 4.320 0.062 0.000 0.217 95 A C 2.309 179.954 177.584 0.101 0.000 1.175 95 A CA 3.005 55.084 52.037 0.070 0.000 0.627 95 A CB -0.590 18.417 19.000 0.012 0.000 0.815 95 A HN 0.347 8.437 8.150 0.089 0.114 0.443 96 I N -1.167 119.496 120.570 0.156 0.000 2.179 96 I HA -0.576 3.692 4.170 0.163 0.000 0.242 96 I C 1.673 177.960 176.117 0.284 0.000 1.088 96 I CA 4.066 65.501 61.300 0.225 0.000 1.357 96 I CB -0.092 38.099 38.000 0.318 0.000 1.051 96 I HN 0.300 8.493 8.210 0.157 0.111 0.409 97 A N -1.192 121.845 122.820 0.361 0.000 1.898 97 A HA -0.235 4.495 4.320 0.683 0.000 0.216 97 A C 1.800 179.581 177.584 0.328 0.000 1.181 97 A CA 3.355 55.675 52.037 0.471 0.000 0.620 97 A CB -0.793 18.460 19.000 0.423 0.000 0.819 97 A HN 0.543 8.764 8.150 0.313 0.116 0.442 98 R N -1.260 119.369 120.500 0.215 0.000 2.081 98 R HA -0.261 4.193 4.340 0.190 0.000 0.235 98 R C 1.870 178.214 176.300 0.072 0.000 1.131 98 R CA 2.941 59.130 56.100 0.148 0.000 0.960 98 R CB -0.251 30.112 30.300 0.105 0.000 0.856 98 R HN 0.447 8.721 8.270 0.194 0.113 0.436 99 A N -1.363 121.488 122.820 0.051 0.000 1.975 99 A HA -0.017 4.306 4.320 0.004 0.000 0.215 99 A C 1.806 179.356 177.584 -0.057 0.000 1.170 99 A CA 2.077 54.117 52.037 0.005 0.000 0.656 99 A CB -0.723 18.286 19.000 0.015 0.000 0.821 99 A HN -0.094 8.104 8.150 0.081 0.000 0.449 100 A N -0.818 121.931 122.820 -0.118 0.000 1.892 100 A HA -0.409 3.729 4.320 -0.303 0.000 0.218 100 A C 1.851 179.197 177.584 -0.397 0.000 1.188 100 A CA 3.200 55.022 52.037 -0.358 0.000 0.631 100 A CB -0.577 17.831 19.000 -0.985 0.000 0.822 100 A HN 0.490 8.506 8.150 -0.039 0.111 0.447 101 G N -3.122 105.473 108.800 -0.340 0.000 2.403 101 G HA2 -0.335 2.522 3.960 -1.839 0.000 0.216 101 G HA3 -0.335 3.338 3.960 -0.478 0.000 0.216 101 G C 1.370 176.036 174.900 -0.390 0.000 1.154 101 G CA 1.513 46.141 45.100 -0.787 0.000 0.784 101 G HN 0.101 8.261 8.290 -0.039 0.107 0.538 102 Q N 1.164 120.874 119.800 -0.149 0.000 2.112 102 Q HA -0.394 3.908 4.340 -0.063 0.000 0.206 102 Q C 1.251 177.219 176.000 -0.052 0.000 0.987 102 Q CA 3.215 58.979 55.803 -0.065 0.000 0.858 102 Q CB -0.077 28.657 28.738 -0.007 0.000 0.905 102 Q HN -0.016 8.014 8.270 -0.095 0.183 0.420 103 F N -2.729 117.114 119.950 -0.178 0.000 2.187 103 F HA -0.183 4.277 4.527 -0.112 0.000 0.295 103 F C 1.949 177.633 175.800 -0.193 0.000 1.091 103 F CA 2.483 60.390 58.000 -0.156 0.000 1.308 103 F CB 0.751 39.665 39.000 -0.143 0.000 1.030 103 F HN -0.914 7.428 8.300 0.070 0.000 0.487 104 L N 0.571 121.687 121.223 -0.178 0.000 2.083 104 L HA -0.378 3.843 4.340 -0.199 0.000 0.209 104 L C 1.729 178.390 176.870 -0.348 0.000 1.083 104 L CA 2.809 57.474 54.840 -0.292 0.000 0.752 104 L CB -0.161 41.638 42.059 -0.433 0.000 0.899 104 L HN -0.619 7.512 8.230 -0.165 0.000 0.433 105 A N -3.214 119.411 122.820 -0.326 0.000 2.259 105 A HA -0.265 3.917 4.320 -0.229 0.000 0.212 105 A C 1.209 178.735 177.584 -0.097 0.000 1.178 105 A CA 2.042 53.990 52.037 -0.147 0.000 0.734 105 A CB -1.407 17.609 19.000 0.027 0.000 0.774 105 A HN 0.443 8.263 8.150 -0.370 0.108 0.481 106 T N -1.232 113.171 114.554 -0.251 0.000 2.946 106 T HA -0.320 3.925 4.350 -0.177 0.000 0.271 106 T C 0.807 175.388 174.700 -0.199 0.000 1.104 106 T CA 2.335 64.276 62.100 -0.265 0.000 1.114 106 T CB -0.046 68.523 68.868 -0.499 0.000 0.867 106 T HN -0.349 7.473 8.240 -0.359 0.203 0.513 107 Q N -3.992 115.676 119.800 -0.221 0.000 2.411 107 Q HA -0.276 4.062 4.340 -0.293 -0.173 0.176 107 Q C -0.061 175.828 176.000 -0.185 0.000 0.587 107 Q CA 1.070 56.746 55.803 -0.212 0.000 1.335 107 Q CB -1.326 27.333 28.738 -0.132 0.000 1.086 107 Q HN -0.500 7.543 8.270 -0.262 0.070 1.017 108 G N -2.005 106.674 108.800 -0.202 0.000 2.448 108 G HA2 -0.179 3.709 3.960 -0.120 0.000 0.219 108 G HA3 -0.179 3.678 3.960 -0.171 0.000 0.219 108 G C 0.204 175.041 174.900 -0.104 0.000 1.127 108 G CA 1.801 46.811 45.100 -0.150 0.000 0.766 108 G HN 0.295 8.358 8.290 -0.262 0.069 0.552 109 V N -5.397 114.446 119.914 -0.118 0.000 3.294 109 V HA 0.120 4.208 4.120 -0.053 0.000 0.255 109 V C -0.953 175.083 176.094 -0.095 0.000 1.528 109 V CA -0.507 61.750 62.300 -0.072 0.000 1.086 109 V CB 1.544 33.355 31.823 -0.020 0.000 0.906 109 V HN -0.823 7.245 8.190 -0.167 0.021 0.433 110 L N 1.713 122.830 121.223 -0.176 0.000 2.360 110 L HA -0.063 4.193 4.340 -0.139 0.000 0.276 110 L C -0.953 175.723 176.870 -0.322 0.000 1.121 110 L CA 0.697 55.389 54.840 -0.248 0.000 0.845 110 L CB 0.847 42.676 42.059 -0.384 0.000 1.143 110 L HN -0.865 7.239 8.230 -0.210 0.000 0.452 111 N N 4.418 122.967 118.700 -0.251 0.000 2.466 111 N HA 0.053 4.642 4.740 -0.251 0.000 0.272 111 N C -1.177 174.246 175.510 -0.145 0.000 1.455 111 N CA -0.185 52.746 53.050 -0.199 0.000 0.875 111 N CB 1.257 39.681 38.487 -0.105 0.000 1.372 111 N HN 0.376 8.655 8.380 -0.168 0.000 0.492 112 A N -1.559 121.144 122.820 -0.194 0.000 2.596 112 A HA -0.274 4.071 4.320 0.041 0.000 0.300 112 A C -0.524 177.078 177.584 0.030 0.000 1.495 112 A CA 1.336 53.367 52.037 -0.011 0.000 0.769 112 A CB -1.289 17.782 19.000 0.119 0.000 1.047 112 A HN 0.296 8.205 8.150 -0.402 0.000 0.436 113 G N -3.466 105.345 108.800 0.019 0.000 4.094 113 G HA2 -0.020 3.963 3.960 0.038 0.000 0.177 113 G HA3 -0.020 3.950 3.960 0.017 0.000 0.177 113 G C -0.195 174.723 174.900 0.030 0.000 1.135 113 G CA 0.754 45.870 45.100 0.027 0.000 0.922 113 G HN -0.012 8.280 8.290 0.004 0.000 0.533 114 N N -0.579 118.136 118.700 0.025 0.000 2.214 114 N HA 0.165 4.930 4.740 0.042 0.000 0.214 114 N C 0.302 175.861 175.510 0.082 0.000 1.132 114 N CA -0.766 52.309 53.050 0.041 0.000 0.856 114 N CB 0.795 39.299 38.487 0.029 0.000 1.020 114 N HN 0.023 8.407 8.380 0.006 0.000 0.509 115 A N 2.399 125.279 122.820 0.101 0.000 1.865 115 A HA -0.222 4.264 4.320 0.277 0.000 0.217 115 A C 2.206 179.931 177.584 0.236 0.000 1.191 115 A CA 3.022 55.192 52.037 0.221 0.000 0.623 115 A CB -0.709 18.415 19.000 0.206 0.000 0.826 115 A HN 0.436 8.637 8.150 0.070 -0.009 0.444 116 S N -1.557 114.216 115.700 0.121 0.000 2.382 116 S HA -0.352 4.115 4.470 -0.004 0.000 0.228 116 S C 2.106 176.704 174.600 -0.003 0.000 1.027 116 S CA 3.106 61.327 58.200 0.035 0.000 0.991 116 S CB -0.394 62.826 63.200 0.034 0.000 0.823 116 S HN 0.114 8.493 8.310 0.115 0.000 0.469 117 A N 1.641 124.478 122.820 0.029 0.000 1.873 117 A HA -0.264 4.055 4.320 -0.001 0.000 0.215 117 A C 1.733 179.336 177.584 0.032 0.000 1.186 117 A CA 2.633 54.681 52.037 0.020 0.000 0.616 117 A CB -0.574 18.443 19.000 0.029 0.000 0.823 117 A HN -0.043 8.137 8.150 0.049 0.000 0.442 118 L N -1.538 119.741 121.223 0.092 0.000 2.083 118 L HA -0.359 4.060 4.340 0.132 0.000 0.209 118 L C 2.211 179.169 176.870 0.146 0.000 1.083 118 L CA 3.085 58.025 54.840 0.167 0.000 0.752 118 L CB -0.579 41.638 42.059 0.263 0.000 0.899 118 L HN 0.081 8.377 8.230 0.111 0.000 0.433 119 A N -1.061 121.689 122.820 -0.116 0.000 1.873 119 A HA -0.264 3.555 4.320 -0.835 0.000 0.215 119 A C 2.169 179.574 177.584 -0.299 0.000 1.186 119 A CA 3.552 55.197 52.037 -0.654 0.000 0.616 119 A CB -1.091 17.224 19.000 -1.140 0.000 0.823 119 A HN 0.549 8.682 8.150 -0.029 0.000 0.442 120 G N -1.859 106.821 108.800 -0.201 0.000 2.446 120 G HA2 -0.451 3.491 3.960 -0.201 0.000 0.217 120 G HA3 -0.451 3.441 3.960 -0.114 0.000 0.217 120 G C 1.430 176.236 174.900 -0.157 0.000 1.168 120 G CA 2.123 47.123 45.100 -0.167 0.000 0.771 120 G HN 0.191 8.385 8.290 -0.160 0.000 0.551 121 S N 3.481 119.135 115.700 -0.076 0.000 2.370 121 S HA -0.356 4.079 4.470 -0.058 0.000 0.226 121 S C 1.994 176.567 174.600 -0.046 0.000 1.033 121 S CA 3.219 61.396 58.200 -0.039 0.000 1.011 121 S CB 0.083 63.297 63.200 0.023 0.000 0.852 121 S HN -0.380 7.904 8.310 -0.044 0.000 0.457 122 F N 2.565 122.505 119.950 -0.017 0.000 2.102 122 F HA -0.368 4.188 4.527 0.050 0.000 0.298 122 F C 0.453 176.255 175.800 0.003 0.000 1.105 122 F CA 2.264 60.282 58.000 0.029 0.000 1.239 122 F CB -0.606 38.472 39.000 0.130 0.000 0.991 122 F HN 0.251 8.446 8.300 0.123 0.179 0.474 123 A N -0.054 121.920 122.820 -1.409 0.000 1.877 123 A HA -0.398 2.907 4.320 -1.692 0.000 0.216 123 A C 1.780 179.044 177.584 -0.533 0.000 1.186 123 A CA 3.325 54.642 52.037 -1.201 0.000 0.620 123 A CB -0.936 17.610 19.000 -0.755 0.000 0.822 123 A HN 0.656 8.099 8.150 -0.999 0.108 0.443 124 R N -0.604 119.694 120.500 -0.337 0.000 2.120 124 R HA -0.204 4.034 4.340 -0.169 0.000 0.234 124 R C 2.140 178.353 176.300 -0.146 0.000 1.123 124 R CA 2.961 58.947 56.100 -0.189 0.000 0.975 124 R CB -0.162 30.059 30.300 -0.131 0.000 0.866 124 R HN 0.276 8.345 8.270 -0.335 0.000 0.446 125 A N 0.273 123.010 122.820 -0.139 0.000 1.903 125 A HA -0.086 4.207 4.320 -0.045 0.000 0.213 125 A C 1.966 179.528 177.584 -0.037 0.000 1.185 125 A CA 2.583 54.587 52.037 -0.055 0.000 0.628 125 A CB -0.517 18.487 19.000 0.007 0.000 0.830 125 A HN 0.055 7.982 8.150 -0.183 0.113 0.446 126 L N -1.148 120.045 121.223 -0.050 0.000 2.093 126 L HA -0.298 4.076 4.340 0.057 0.000 0.208 126 L C 1.665 178.510 176.870 -0.041 0.000 1.085 126 L CA 3.010 57.860 54.840 0.016 0.000 0.755 126 L CB 0.185 42.341 42.059 0.161 0.000 0.904 126 L HN 0.597 8.631 8.230 -0.144 0.110 0.435 127 S N 0.251 115.885 115.700 -0.110 0.000 2.355 127 S HA -0.346 4.065 4.470 -0.099 0.000 0.222 127 S C 1.748 176.298 174.600 -0.083 0.000 1.031 127 S CA 3.570 61.708 58.200 -0.102 0.000 0.993 127 S CB -0.564 62.568 63.200 -0.115 0.000 0.859 127 S HN 0.372 8.464 8.310 -0.184 0.107 0.453 128 A N 1.779 124.553 122.820 -0.076 0.000 1.940 128 A HA -0.369 3.998 4.320 -0.062 -0.085 0.219 128 A C 1.893 179.450 177.584 -0.045 0.000 1.176 128 A CA 3.092 55.094 52.037 -0.059 0.000 0.631 128 A CB -0.965 18.002 19.000 -0.055 0.000 0.814 128 A HN 0.252 8.220 8.150 -0.090 0.128 0.446 129 S N -1.068 114.613 115.700 -0.032 0.000 2.353 129 S HA -0.427 4.036 4.470 -0.012 0.000 0.222 129 S C 1.840 176.426 174.600 -0.024 0.000 1.035 129 S CA 3.176 61.367 58.200 -0.016 0.000 1.025 129 S CB -0.144 63.059 63.200 0.005 0.000 0.902 129 S HN -0.000 8.181 8.310 -0.032 0.109 0.440 130 A N 1.138 123.930 122.820 -0.048 0.000 1.883 130 A HA -0.325 3.955 4.320 -0.066 0.000 0.217 130 A C 2.240 179.778 177.584 -0.077 0.000 1.186 130 A CA 3.109 55.094 52.037 -0.086 0.000 0.624 130 A CB -0.827 18.071 19.000 -0.171 0.000 0.822 130 A HN 0.095 8.216 8.150 -0.048 0.000 0.444 131 E N -2.025 118.133 120.200 -0.070 0.000 2.077 131 E HA -0.315 4.007 4.350 -0.046 0.000 0.193 131 E C 2.585 179.183 176.600 -0.003 0.000 0.989 131 E CA 2.675 59.049 56.400 -0.044 0.000 0.800 131 E CB 0.085 29.754 29.700 -0.051 0.000 0.746 131 E HN 0.379 8.582 8.360 -0.077 0.111 0.452 132 S N -0.892 114.799 115.700 -0.016 0.000 2.436 132 S HA -0.140 4.314 4.470 -0.028 0.000 0.228 132 S C 2.350 176.985 174.600 0.058 0.000 1.014 132 S CA 2.462 60.657 58.200 -0.009 0.000 0.950 132 S CB 0.235 63.406 63.200 -0.047 0.000 0.784 132 S HN -0.213 8.078 8.310 -0.032 0.000 0.504 133 Q N 2.120 121.944 119.800 0.040 0.000 2.369 133 Q HA -0.223 4.161 4.340 0.073 0.000 0.206 133 Q C 1.746 177.786 176.000 0.067 0.000 0.963 133 Q CA 2.597 58.431 55.803 0.053 0.000 0.894 133 Q CB -0.311 28.441 28.738 0.024 0.000 0.965 133 Q HN 0.414 8.507 8.270 0.009 0.182 0.475 134 S N 1.142 116.883 115.700 0.068 0.000 2.402 134 S HA -0.354 4.136 4.470 0.033 0.000 0.233 134 S C 1.698 176.371 174.600 0.122 0.000 1.030 134 S CA 3.484 61.729 58.200 0.075 0.000 1.003 134 S CB -0.344 62.898 63.200 0.070 0.000 0.813 134 S HN -0.211 8.013 8.310 0.045 0.113 0.477 135 F N -0.320 119.624 119.950 -0.009 0.000 2.407 135 F HA -0.241 4.290 4.527 0.006 0.000 0.299 135 F C -0.690 175.115 175.800 0.008 0.000 1.097 135 F CA 2.498 60.499 58.000 0.002 0.000 1.422 135 F CB 0.336 39.336 39.000 -0.001 0.000 1.067 135 F HN -0.579 7.800 8.300 0.343 0.126 0.539 136 A N -4.272 118.642 122.820 0.155 0.000 2.288 136 A HA 0.060 4.425 4.320 0.075 0.000 0.216 136 A C 1.028 178.628 177.584 0.027 0.000 1.199 136 A CA 0.936 53.023 52.037 0.082 0.000 0.891 136 A CB 0.181 19.233 19.000 0.086 0.000 0.923 136 A HN -0.654 7.436 8.150 0.162 0.157 0.500 137 Q N 0.156 119.971 119.800 0.025 0.000 2.163 137 Q HA -0.151 4.188 4.340 -0.002 0.000 0.198 137 Q C 1.362 177.354 176.000 -0.014 0.000 0.954 137 Q CA 1.881 57.687 55.803 0.004 0.000 0.851 137 Q CB 0.270 29.016 28.738 0.013 0.000 0.928 137 Q HN 0.190 8.393 8.270 0.046 0.095 0.459 138 S N -1.195 114.496 115.700 -0.016 0.000 2.574 138 S HA 0.221 4.682 4.470 -0.014 0.000 0.242 138 S C 0.030 174.625 174.600 -0.008 0.000 0.982 138 S CA -0.687 57.505 58.200 -0.013 0.000 0.977 138 S CB -0.149 63.046 63.200 -0.008 0.000 0.814 138 S HN -0.677 7.628 8.310 -0.009 0.000 0.464 139 Q N 0.243 120.022 119.800 -0.036 0.000 2.452 139 Q HA -0.185 4.146 4.340 -0.016 0.000 0.214 139 Q C 0.202 176.161 176.000 -0.069 0.000 0.966 139 Q CA 1.035 56.818 55.803 -0.035 0.000 0.964 139 Q CB -0.864 27.857 28.738 -0.028 0.000 0.992 139 Q HN 0.232 8.404 8.270 -0.037 0.076 0.517 140 A N 0.206 122.957 122.820 -0.115 0.000 2.084 140 A HA -0.252 3.936 4.320 -0.221 0.000 0.221 140 A C 1.673 179.074 177.584 -0.305 0.000 1.161 140 A CA 2.417 54.311 52.037 -0.239 0.000 0.653 140 A CB -1.068 17.747 19.000 -0.308 0.000 0.802 140 A HN 0.307 8.290 8.150 -0.081 0.118 0.457 141 Y N -4.270 115.979 120.300 -0.085 0.000 2.314 141 Y HA -0.251 4.269 4.550 -0.051 0.000 0.294 141 Y C 1.425 177.297 175.900 -0.047 0.000 1.119 141 Y CA 3.043 61.104 58.100 -0.065 0.000 1.179 141 Y CB -0.241 38.172 38.460 -0.079 0.000 1.025 141 Y HN -0.687 7.610 8.280 0.079 0.030 0.541 142 Q N -2.557 117.301 119.800 0.097 0.000 2.123 142 Q HA -0.254 4.139 4.340 0.089 0.000 0.199 142 Q C 1.976 178.014 176.000 0.064 0.000 0.966 142 Q CA 2.678 58.525 55.803 0.074 0.000 0.845 142 Q CB 0.268 29.047 28.738 0.069 0.000 0.907 142 Q HN -0.489 7.726 8.270 0.083 0.105 0.439 143 Q N -0.985 118.805 119.800 -0.017 0.000 2.170 143 Q HA -0.263 4.151 4.340 0.123 0.000 0.203 143 Q C 1.377 177.406 176.000 0.048 0.000 0.976 143 Q CA 2.697 58.481 55.803 -0.031 0.000 0.858 143 Q CB -0.719 27.817 28.738 -0.336 0.000 0.907 143 Q HN 0.258 8.486 8.270 -0.069 0.000 0.433 144 A N -2.295 120.527 122.820 0.002 0.000 2.223 144 A HA -0.083 4.248 4.320 0.018 0.000 0.222 144 A C -0.570 177.044 177.584 0.050 0.000 1.317 144 A CA 0.577 52.623 52.037 0.014 0.000 0.985 144 A CB -1.694 17.286 19.000 -0.034 0.000 0.858 144 A HN -0.193 7.936 8.150 -0.034 0.000 0.496 145 S N -3.700 112.046 115.700 0.075 0.000 2.501 145 S HA -0.017 4.489 4.470 0.061 0.000 0.250 145 S C 0.795 175.449 174.600 0.091 0.000 0.959 145 S CA 0.804 59.048 58.200 0.074 0.000 1.250 145 S CB 0.633 63.873 63.200 0.068 0.000 0.933 145 S HN -0.223 7.998 8.310 0.096 0.147 0.420 146 A N 1.855 124.753 122.820 0.131 0.000 1.911 146 A HA 0.119 4.495 4.320 0.095 0.000 0.212 146 A C 1.353 179.049 177.584 0.186 0.000 1.189 146 A CA 2.667 54.793 52.037 0.150 0.000 0.639 146 A CB 0.043 19.152 19.000 0.183 0.000 0.839 146 A HN 0.468 8.700 8.150 0.137 0.000 0.449 147 F N -0.769 119.187 119.950 0.011 0.000 2.270 147 F HA -0.235 4.296 4.527 0.008 0.000 0.295 147 F C 1.387 177.189 175.800 0.003 0.000 1.087 147 F CA 2.732 60.736 58.000 0.006 0.000 1.365 147 F CB 0.714 39.715 39.000 0.003 0.000 1.056 147 F HN -0.613 7.813 8.300 0.386 0.106 0.506 148 Q N -2.062 117.847 119.800 0.182 0.000 2.170 148 Q HA -0.344 4.055 4.340 0.098 0.000 0.203 148 Q C 2.717 178.749 176.000 0.053 0.000 0.976 148 Q CA 2.870 58.731 55.803 0.096 0.000 0.858 148 Q CB -0.667 28.112 28.738 0.069 0.000 0.907 148 Q HN -0.221 8.167 8.270 0.196 0.000 0.433 149 Q N -0.002 119.824 119.800 0.044 0.000 2.245 149 Q HA -0.122 4.226 4.340 0.014 0.000 0.201 149 Q C 0.781 176.773 176.000 -0.014 0.000 0.955 149 Q CA 1.945 57.757 55.803 0.015 0.000 0.870 149 Q CB -0.237 28.511 28.738 0.018 0.000 0.945 149 Q HN 0.071 8.365 8.270 0.064 0.014 0.461 150 A N -2.859 119.936 122.820 -0.042 0.000 2.278 150 A HA 0.072 4.341 4.320 -0.087 0.000 0.212 150 A C -0.255 177.277 177.584 -0.087 0.000 1.213 150 A CA -0.196 51.777 52.037 -0.106 0.000 0.840 150 A CB -0.660 18.198 19.000 -0.238 0.000 0.866 150 A HN -0.570 7.425 8.150 -0.020 0.143 0.489 151 A N -2.457 120.346 122.820 -0.028 0.000 2.176 151 A HA -0.102 4.215 4.320 -0.005 0.000 0.214 151 A C -0.494 177.083 177.584 -0.012 0.000 1.327 151 A CA 0.320 52.354 52.037 -0.005 0.000 1.015 151 A CB -1.322 17.693 19.000 0.025 0.000 0.818 151 A HN -0.598 7.370 8.150 -0.006 0.178 0.500 152 A N -2.455 120.350 122.820 -0.026 0.000 2.500 152 A HA 0.129 4.441 4.320 -0.014 0.000 0.267 152 A C 0.136 177.704 177.584 -0.027 0.000 1.290 152 A CA 0.133 52.157 52.037 -0.022 0.000 0.928 152 A CB 0.586 19.573 19.000 -0.022 0.000 1.066 152 A HN -0.371 7.609 8.150 -0.042 0.145 0.516 153 Q N -1.099 118.681 119.800 -0.033 0.000 2.233 153 Q HA 0.110 4.433 4.340 -0.028 0.000 0.340 153 Q C -1.061 174.927 176.000 -0.020 0.000 0.899 153 Q CA -1.320 54.463 55.803 -0.034 0.000 1.139 153 Q CB 0.498 29.201 28.738 -0.057 0.000 1.273 153 Q HN -0.059 8.105 8.270 -0.036 0.084 0.431 154 S N 2.143 117.836 115.700 -0.010 0.000 2.752 154 S HA -0.220 4.253 4.470 0.004 0.000 0.329 154 S C -0.225 174.374 174.600 -0.001 0.000 1.204 154 S CA 1.202 59.401 58.200 -0.001 0.000 1.252 154 S CB -0.151 63.049 63.200 0.000 0.000 1.053 154 S HN 0.179 8.416 8.310 -0.011 0.067 0.533 155 A N 5.965 128.786 122.820 0.003 0.000 2.074 155 A HA 0.056 4.376 4.320 0.000 0.000 0.200 155 A C -0.470 177.118 177.584 0.006 0.000 1.335 155 A CA 0.897 52.935 52.037 0.003 0.000 0.922 155 A CB 0.272 19.273 19.000 0.002 0.000 0.972 155 A HN 0.700 8.854 8.150 0.006 0.000 0.475 156 A N -2.570 120.256 122.820 0.010 0.000 1.757 156 A HA 0.069 4.394 4.320 0.008 0.000 0.205 156 A C 0.142 177.733 177.584 0.012 0.000 1.791 156 A CA 1.151 53.195 52.037 0.011 0.000 1.282 156 A CB -0.029 18.979 19.000 0.012 0.000 1.297 156 A HN -0.033 8.125 8.150 0.013 0.000 0.422 157 Q N -2.221 117.589 119.800 0.017 0.000 2.232 157 Q HA -0.007 4.342 4.340 0.014 0.000 0.167 157 Q C -0.022 175.993 176.000 0.025 0.000 0.632 157 Q CA 0.503 56.317 55.803 0.018 0.000 0.873 157 Q CB 1.153 29.901 28.738 0.018 0.000 1.172 157 Q HN -0.160 8.123 8.270 0.022 0.000 0.381 158 S N -2.876 112.847 115.700 0.039 0.000 5.361 158 S HA -0.025 4.470 4.470 0.041 0.000 0.140 158 S C -1.422 173.237 174.600 0.100 0.000 1.100 158 S CA 0.323 58.556 58.200 0.055 0.000 1.373 158 S CB 0.926 64.158 63.200 0.054 0.000 1.803 158 S HN 0.067 8.403 8.310 0.043 0.000 0.495 159 A N 1.432 124.326 122.820 0.122 0.000 2.465 159 A HA 0.206 4.686 4.320 0.267 0.000 0.292 159 A C -1.536 176.114 177.584 0.110 0.000 1.041 159 A CA 0.080 52.241 52.037 0.206 0.000 0.718 159 A CB 1.021 20.203 19.000 0.304 0.000 1.266 159 A HN -0.378 7.822 8.150 0.083 0.000 0.403 160 S N 1.545 117.315 115.700 0.116 0.000 3.336 160 S HA -0.188 4.324 4.470 0.069 0.000 0.857 160 S C -1.044 173.578 174.600 0.038 0.000 1.137 160 S CA 0.436 58.671 58.200 0.059 0.000 1.047 160 S CB 0.603 63.813 63.200 0.017 0.000 0.728 160 S HN 0.151 8.569 8.310 0.179 0.000 0.266 161 R N 0.616 121.133 120.500 0.029 0.000 2.680 161 R HA 0.149 4.497 4.340 0.013 0.000 0.269 161 R C -1.056 175.250 176.300 0.009 0.000 1.026 161 R CA -0.687 55.423 56.100 0.017 0.000 0.889 161 R CB 0.682 30.994 30.300 0.019 0.000 1.241 161 R HN 0.120 8.409 8.270 0.032 0.000 0.463 162 A N 0.000 122.821 122.820 0.002 0.000 2.254 162 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 162 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 162 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 162 A HN 0.000 8.152 8.150 0.003 0.000 0.486