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 1x6z_1_A DATA FIRST_RESID 25 DATA SEQUENCE GTEFARSEGA SALASVNPLK TTVEEALSRG WSVKSGTGTE DATKKEVPLG DATA SEQUENCE VAADANKLGT IALKPDPADG TADITLTFTM GGAGPKNKGK IITLTRTAAD DATA SEQUENCE GLWKCTSDQD EQFIPKGCSR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 25 G C 0.000 174.871 174.900 -0.048 0.000 0.946 25 G CA 0.000 nan 45.100 nan 0.000 0.502 26 T N -1.799 112.696 114.554 -0.098 0.000 3.084 26 T HA 0.002 4.288 4.350 -0.106 0.000 0.270 26 T C 0.087 174.611 174.700 -0.294 0.000 1.008 26 T CA -0.162 61.847 62.100 -0.152 0.000 0.900 26 T CB 0.671 69.450 68.868 -0.147 0.000 1.084 26 T HN -0.125 8.052 8.240 -0.106 0.000 0.538 27 E N 1.960 122.010 120.200 -0.249 0.000 2.404 27 E HA -0.119 3.961 4.350 -0.449 0.000 0.261 27 E C -0.110 176.342 176.600 -0.247 0.000 1.074 27 E CA -0.184 56.026 56.400 -0.317 0.000 0.917 27 E CB 0.265 29.843 29.700 -0.203 0.000 0.965 27 E HN -0.395 7.859 8.360 -0.176 0.000 0.433 28 F N 1.319 121.213 119.950 -0.094 0.000 2.871 28 F HA 0.203 4.686 4.527 -0.073 0.000 0.317 28 F C -0.319 175.384 175.800 -0.162 0.000 1.193 28 F CA -2.307 55.637 58.000 -0.094 0.000 1.311 28 F CB -2.202 36.760 39.000 -0.063 0.000 1.380 28 F HN 0.636 8.819 8.300 -0.195 0.000 0.557 29 A N 1.724 124.446 122.820 -0.164 0.000 1.933 29 A HA -0.268 4.032 4.320 -0.350 -0.190 0.218 29 A C 1.476 178.882 177.584 -0.296 0.000 1.175 29 A CA 3.086 54.834 52.037 -0.482 0.000 0.628 29 A CB -0.096 18.118 19.000 -1.309 0.000 0.814 29 A HN -0.442 7.544 8.150 -0.195 0.047 0.444 30 R N -2.356 118.120 120.500 -0.040 0.000 2.066 30 R HA -0.309 4.202 4.340 0.286 0.000 0.232 30 R C 1.257 177.591 176.300 0.057 0.000 1.131 30 R CA 3.720 59.914 56.100 0.158 0.000 0.955 30 R CB -0.384 30.046 30.300 0.216 0.000 0.851 30 R HN 0.424 8.695 8.270 0.002 0.000 0.432 31 S N -2.400 113.311 115.700 0.018 0.000 2.428 31 S HA -0.191 4.255 4.470 -0.039 0.000 0.230 31 S C 2.124 176.694 174.600 -0.051 0.000 1.014 31 S CA 2.624 60.800 58.200 -0.040 0.000 0.957 31 S CB -0.637 62.493 63.200 -0.117 0.000 0.784 31 S HN -0.059 8.272 8.310 0.036 0.000 0.499 32 E N 3.323 123.507 120.200 -0.027 0.000 2.058 32 E HA -0.373 3.947 4.350 -0.051 0.000 0.194 32 E C 2.637 179.190 176.600 -0.078 0.000 0.997 32 E CA 2.909 59.282 56.400 -0.045 0.000 0.801 32 E CB -0.338 29.345 29.700 -0.028 0.000 0.746 32 E HN -0.160 8.196 8.360 -0.005 0.000 0.450 33 G N -1.934 106.842 108.800 -0.040 0.000 2.418 33 G HA2 -0.295 3.643 3.960 -0.036 0.000 0.217 33 G HA3 -0.295 3.680 3.960 0.025 0.000 0.217 33 G C 0.712 175.571 174.900 -0.068 0.000 1.158 33 G CA 1.797 46.881 45.100 -0.027 0.000 0.771 33 G HN -0.528 7.750 8.290 -0.021 0.000 0.545 34 A N 1.057 123.844 122.820 -0.055 0.000 1.902 34 A HA -0.287 3.996 4.320 -0.062 0.000 0.217 34 A C 1.875 179.383 177.584 -0.128 0.000 1.181 34 A CA 2.969 54.962 52.037 -0.073 0.000 0.623 34 A CB -0.809 18.158 19.000 -0.054 0.000 0.818 34 A HN -0.468 7.662 8.150 -0.034 0.000 0.443 35 S N -1.425 114.183 115.700 -0.154 0.000 2.368 35 S HA -0.371 3.997 4.470 -0.169 0.000 0.225 35 S C 1.996 176.377 174.600 -0.366 0.000 1.030 35 S CA 2.836 60.914 58.200 -0.204 0.000 0.999 35 S CB -0.144 62.955 63.200 -0.169 0.000 0.844 35 S HN -0.198 8.032 8.310 -0.132 0.000 0.459 36 A N 1.243 123.758 122.820 -0.508 0.000 1.877 36 A HA -0.222 3.014 4.320 -1.806 0.000 0.216 36 A C 2.514 179.757 177.584 -0.569 0.000 1.186 36 A CA 2.863 54.291 52.037 -1.015 0.000 0.620 36 A CB -0.684 17.867 19.000 -0.748 0.000 0.822 36 A HN -0.249 7.672 8.150 -0.381 0.000 0.443 37 L N -0.612 120.451 121.223 -0.266 0.000 2.083 37 L HA -0.350 3.935 4.340 -0.090 0.000 0.209 37 L C 1.062 177.853 176.870 -0.132 0.000 1.083 37 L CA 2.705 57.465 54.840 -0.133 0.000 0.752 37 L CB -0.406 41.606 42.059 -0.078 0.000 0.899 37 L HN -0.294 7.801 8.230 -0.225 0.000 0.433 38 A N -2.637 120.091 122.820 -0.154 0.000 2.121 38 A HA -0.186 4.076 4.320 -0.098 0.000 0.218 38 A C 1.533 179.055 177.584 -0.104 0.000 1.154 38 A CA 2.490 54.456 52.037 -0.118 0.000 0.679 38 A CB -1.073 17.861 19.000 -0.110 0.000 0.795 38 A HN -0.072 7.973 8.150 -0.174 0.000 0.458 39 S N -2.057 113.563 115.700 -0.133 0.000 2.501 39 S HA -0.095 4.365 4.470 -0.017 0.000 0.220 39 S C 0.777 175.404 174.600 0.045 0.000 0.997 39 S CA 1.861 60.044 58.200 -0.029 0.000 0.919 39 S CB 0.674 63.884 63.200 0.017 0.000 0.778 39 S HN -0.394 7.641 8.310 -0.223 0.141 0.523 40 V N -2.963 116.965 119.914 0.025 0.000 3.379 40 V HA 0.114 4.266 4.120 0.054 0.000 0.249 40 V C 1.223 177.280 176.094 -0.061 0.000 1.184 40 V CA 0.655 62.977 62.300 0.036 0.000 1.106 40 V CB 0.237 32.123 31.823 0.106 0.000 0.826 40 V HN -0.742 7.335 8.190 -0.019 0.102 0.465 41 N N 3.098 121.744 118.700 -0.090 0.000 2.094 41 N HA -0.157 4.462 4.740 -0.202 0.000 0.191 41 N C -0.314 175.087 175.510 -0.181 0.000 1.023 41 N CA 4.551 57.508 53.050 -0.155 0.000 0.857 41 N CB -1.580 36.834 38.487 -0.122 0.000 1.013 41 N HN 0.229 8.563 8.380 -0.076 0.000 0.426 42 P HA -0.138 4.211 4.420 -0.118 0.000 0.220 42 P C 0.360 177.588 177.300 -0.119 0.000 1.148 42 P CA 2.109 65.143 63.100 -0.110 0.000 0.803 42 P CB -0.152 31.507 31.700 -0.068 0.000 0.782 43 L N -4.854 116.301 121.223 -0.113 0.000 2.362 43 L HA -0.213 4.099 4.340 -0.046 0.000 0.219 43 L C 1.762 178.545 176.870 -0.146 0.000 1.134 43 L CA 1.451 56.243 54.840 -0.080 0.000 0.807 43 L CB -0.852 41.193 42.059 -0.022 0.000 0.927 43 L HN -0.512 7.522 8.230 -0.104 0.134 0.447 44 K N -0.847 119.330 120.400 -0.371 0.000 2.063 44 K HA -0.375 3.521 4.320 -0.707 0.000 0.208 44 K C 2.278 178.751 176.600 -0.212 0.000 1.048 44 K CA 3.586 59.497 56.287 -0.626 0.000 0.928 44 K CB -0.507 31.292 32.500 -1.169 0.000 0.713 44 K HN -0.536 7.446 8.250 -0.402 0.026 0.442 45 T N 0.537 114.993 114.554 -0.163 0.000 2.708 45 T HA -0.276 4.045 4.350 -0.048 0.000 0.266 45 T C 1.565 176.257 174.700 -0.013 0.000 1.037 45 T CA 4.712 66.771 62.100 -0.067 0.000 1.146 45 T CB -0.483 68.342 68.868 -0.072 0.000 0.865 45 T HN -0.611 7.514 8.240 -0.191 0.000 0.435 46 T N 4.218 118.763 114.554 -0.015 0.000 2.684 46 T HA -0.395 3.955 4.350 0.002 0.000 0.267 46 T C 2.056 176.790 174.700 0.057 0.000 1.036 46 T CA 4.893 67.000 62.100 0.012 0.000 1.148 46 T CB -0.432 68.443 68.868 0.011 0.000 0.863 46 T HN -0.746 7.472 8.240 -0.037 0.000 0.436 47 V N 1.106 121.084 119.914 0.105 0.000 2.261 47 V HA -0.546 3.665 4.120 0.152 0.000 0.246 47 V C 1.841 178.038 176.094 0.172 0.000 1.047 47 V CA 4.603 67.011 62.300 0.181 0.000 1.015 47 V CB -0.839 31.189 31.823 0.341 0.000 0.642 47 V HN -0.008 8.238 8.190 0.092 0.000 0.446 48 E N -1.509 118.803 120.200 0.186 0.000 2.110 48 E HA -0.364 4.090 4.350 0.174 0.000 0.193 48 E C 2.607 179.259 176.600 0.086 0.000 0.988 48 E CA 3.041 59.535 56.400 0.157 0.000 0.804 48 E CB -0.743 29.054 29.700 0.161 0.000 0.745 48 E HN -0.348 8.124 8.360 0.187 0.000 0.458 49 E N -0.174 120.057 120.200 0.051 0.000 2.077 49 E HA -0.263 4.091 4.350 0.007 0.000 0.193 49 E C 2.157 178.757 176.600 -0.001 0.000 0.989 49 E CA 2.697 59.102 56.400 0.009 0.000 0.800 49 E CB -0.159 29.529 29.700 -0.019 0.000 0.746 49 E HN -0.328 8.062 8.360 0.049 0.000 0.452 50 A N 0.155 122.991 122.820 0.027 0.000 1.877 50 A HA -0.261 4.049 4.320 -0.017 0.000 0.216 50 A C 2.158 179.807 177.584 0.109 0.000 1.186 50 A CA 3.080 55.148 52.037 0.052 0.000 0.620 50 A CB -0.486 18.578 19.000 0.108 0.000 0.822 50 A HN -0.592 7.585 8.150 0.044 0.000 0.443 51 L N -2.990 118.297 121.223 0.107 0.000 2.131 51 L HA -0.254 4.290 4.340 0.124 -0.129 0.210 51 L C 3.171 180.095 176.870 0.090 0.000 1.092 51 L CA 2.394 57.297 54.840 0.107 0.000 0.759 51 L CB -0.331 41.782 42.059 0.090 0.000 0.903 51 L HN -0.176 8.116 8.230 0.104 0.000 0.435 52 S N -0.254 115.486 115.700 0.067 0.000 2.442 52 S HA -0.235 4.266 4.470 0.052 0.000 0.236 52 S C 1.306 175.938 174.600 0.054 0.000 1.007 52 S CA 2.518 60.748 58.200 0.050 0.000 0.965 52 S CB -0.242 62.976 63.200 0.030 0.000 0.773 52 S HN 0.073 8.407 8.310 0.061 0.013 0.504 53 R N -0.974 119.563 120.500 0.063 0.000 2.300 53 R HA 0.081 4.466 4.340 0.075 0.000 0.199 53 R C -0.031 176.432 176.300 0.271 0.000 0.920 53 R CA -0.416 55.745 56.100 0.102 0.000 1.046 53 R CB 0.075 30.305 30.300 -0.116 0.000 0.984 53 R HN -0.767 7.404 8.270 0.055 0.132 0.493 54 G N -2.303 106.632 108.800 0.226 0.000 2.160 54 G HA2 -0.304 3.744 3.960 0.147 0.000 0.251 54 G HA3 -0.304 3.762 3.960 0.177 0.000 0.251 54 G C -0.094 174.977 174.900 0.285 0.000 1.008 54 G CA 0.381 45.608 45.100 0.212 0.000 0.724 54 G HN -0.435 7.786 8.290 0.169 0.170 0.514 55 W N -0.372 120.937 121.300 0.015 0.000 2.436 55 W HA 0.281 5.027 4.660 0.013 -0.079 0.347 55 W C -0.485 176.045 176.519 0.018 0.000 1.136 55 W CA -1.839 55.515 57.345 0.016 0.000 1.286 55 W CB 1.582 31.052 29.460 0.017 0.000 1.253 55 W HN -0.636 7.815 8.180 0.515 0.038 0.617 56 S N -0.818 115.001 115.700 0.200 0.000 2.669 56 S HA 0.555 5.210 4.470 0.118 -0.114 0.270 56 S C -0.596 174.102 174.600 0.165 0.000 1.225 56 S CA -0.115 58.165 58.200 0.133 0.000 0.991 56 S CB 1.611 64.847 63.200 0.061 0.000 0.987 56 S HN 0.312 8.704 8.310 0.137 0.000 0.552 57 V N -3.697 116.290 119.914 0.121 0.000 2.547 57 V HA 0.962 5.359 4.120 0.129 -0.200 0.299 57 V C -1.138 175.008 176.094 0.086 0.000 1.040 57 V CA -3.277 59.091 62.300 0.113 0.000 0.913 57 V CB 1.192 33.081 31.823 0.110 0.000 0.992 57 V HN 0.304 8.556 8.190 0.102 0.000 0.449 58 K N 1.575 122.023 120.400 0.080 0.000 2.395 58 K HA 0.729 5.211 4.320 0.053 -0.130 0.247 58 K C -0.467 176.166 176.600 0.055 0.000 0.973 58 K CA -2.484 53.839 56.287 0.060 0.000 0.828 58 K CB 3.571 36.103 32.500 0.053 0.000 1.272 58 K HN 0.289 8.592 8.250 0.088 0.000 0.439 59 S N 0.187 115.913 115.700 0.043 0.000 2.584 59 S HA 0.095 4.590 4.470 0.042 0.000 0.270 59 S C 0.696 175.315 174.600 0.033 0.000 1.346 59 S CA 0.889 59.111 58.200 0.037 0.000 1.018 59 S CB 0.395 63.611 63.200 0.027 0.000 0.899 59 S HN 0.066 8.690 8.310 0.038 -0.291 0.542 60 G N -0.012 108.805 108.800 0.029 0.000 2.660 60 G HA2 -0.275 3.810 3.960 0.021 0.000 0.215 60 G HA3 -0.275 3.698 3.960 0.022 0.000 0.215 60 G C -1.846 173.071 174.900 0.028 0.000 1.345 60 G CA -0.503 44.612 45.100 0.025 0.000 0.877 60 G HN 0.308 8.616 8.290 0.030 0.000 0.549 61 T N -1.623 112.945 114.554 0.024 0.000 2.948 61 T HA 0.058 4.424 4.350 0.026 0.000 0.285 61 T C -0.184 174.532 174.700 0.027 0.000 1.019 61 T CA -0.848 61.267 62.100 0.024 0.000 1.013 61 T CB 2.349 71.229 68.868 0.019 0.000 1.117 61 T HN 0.160 8.412 8.240 0.021 0.000 0.533 62 G N -0.340 108.476 108.800 0.027 0.000 2.339 62 G HA2 -0.086 3.890 3.960 0.026 0.000 0.275 62 G HA3 -0.086 3.894 3.960 0.033 0.000 0.275 62 G C -1.844 173.077 174.900 0.035 0.000 1.323 62 G CA -0.349 44.769 45.100 0.030 0.000 0.927 62 G HN -0.115 8.190 8.290 0.025 0.000 0.486 63 T N -1.401 113.179 114.554 0.043 0.000 2.945 63 T HA 0.260 4.635 4.350 0.042 0.000 0.286 63 T C -0.787 173.962 174.700 0.082 0.000 1.025 63 T CA -1.361 60.770 62.100 0.051 0.000 1.039 63 T CB 2.044 70.940 68.868 0.047 0.000 1.068 63 T HN -0.164 8.101 8.240 0.043 0.000 0.497 64 E N 1.697 121.957 120.200 0.100 0.000 2.415 64 E HA -0.327 4.290 4.350 0.213 -0.139 0.263 64 E C -0.677 176.066 176.600 0.238 0.000 0.995 64 E CA 0.672 57.190 56.400 0.197 0.000 0.915 64 E CB 0.490 30.286 29.700 0.160 0.000 0.951 64 E HN 0.067 8.471 8.360 0.072 0.000 0.449 65 D N 4.297 124.844 120.400 0.245 0.000 2.428 65 D HA 0.091 4.794 4.640 0.105 0.000 0.221 65 D C -0.428 175.914 176.300 0.069 0.000 1.123 65 D CA -1.199 52.876 54.000 0.125 0.000 0.869 65 D CB 0.891 41.724 40.800 0.055 0.000 1.032 65 D HN 0.068 8.599 8.370 0.268 0.000 0.506 66 A N 7.322 130.196 122.820 0.090 0.000 2.119 66 A HA -0.189 4.069 4.320 -0.104 0.000 0.217 66 A C 1.097 178.595 177.584 -0.145 0.000 1.153 66 A CA 2.098 54.135 52.037 0.001 0.000 0.692 66 A CB -0.121 18.967 19.000 0.146 0.000 0.799 66 A HN 0.576 8.796 8.150 0.118 0.000 0.458 67 T N -0.478 114.020 114.554 -0.093 0.000 2.770 67 T HA -0.233 4.062 4.350 -0.093 0.000 0.263 67 T C 1.272 175.877 174.700 -0.159 0.000 1.039 67 T CA 3.539 65.579 62.100 -0.101 0.000 1.142 67 T CB 0.056 68.892 68.868 -0.054 0.000 0.868 67 T HN -0.317 8.055 8.240 -0.051 -0.162 0.435 68 K N -1.528 118.772 120.400 -0.166 0.000 2.379 68 K HA 0.090 4.313 4.320 -0.161 0.000 0.194 68 K C -0.328 176.083 176.600 -0.316 0.000 1.031 68 K CA -0.404 55.775 56.287 -0.180 0.000 1.037 68 K CB 1.033 33.472 32.500 -0.100 0.000 0.824 68 K HN -0.554 7.893 8.250 -0.134 -0.278 0.516 69 K N -3.032 117.032 120.400 -0.561 0.000 3.419 69 K HA -0.409 2.848 4.320 -1.908 -0.081 0.272 69 K C -2.292 174.069 176.600 -0.398 0.000 0.973 69 K CA 0.769 56.356 56.287 -1.167 0.000 0.749 69 K CB -2.709 28.895 32.500 -1.493 0.000 1.403 69 K HN -0.387 7.504 8.250 -0.525 0.045 0.456 70 E N -2.011 118.176 120.200 -0.020 0.000 2.224 70 E HA 0.561 5.199 4.350 0.184 -0.177 0.265 70 E C -1.256 175.535 176.600 0.319 0.000 0.878 70 E CA -1.520 54.981 56.400 0.167 0.000 0.759 70 E CB 4.058 33.798 29.700 0.066 0.000 1.164 70 E HN -0.594 7.746 8.360 -0.034 0.000 0.414 71 V N 4.231 124.329 119.914 0.306 0.000 2.370 71 V HA 0.347 4.594 4.120 0.211 0.000 0.279 71 V C -2.137 174.032 176.094 0.125 0.000 1.029 71 V CA -3.333 59.092 62.300 0.208 0.000 0.870 71 V CB 0.972 32.882 31.823 0.144 0.000 0.984 71 V HN 0.695 9.055 8.190 0.284 0.000 0.451 72 P HA 0.217 4.849 4.420 0.068 -0.172 0.271 72 P C -0.026 177.308 177.300 0.056 0.000 1.218 72 P CA -0.913 62.227 63.100 0.067 0.000 0.780 72 P CB 0.987 32.720 31.700 0.054 0.000 0.901 73 L N 0.155 121.410 121.223 0.053 0.000 2.127 73 L HA -0.409 3.960 4.340 0.049 0.000 0.211 73 L C 1.000 177.890 176.870 0.032 0.000 1.089 73 L CA 1.804 56.672 54.840 0.046 0.000 0.757 73 L CB 0.125 42.214 42.059 0.050 0.000 0.899 73 L HN 0.079 8.342 8.230 0.054 0.000 0.434 74 G N -4.848 103.971 108.800 0.030 0.000 2.175 74 G HA2 -0.351 3.622 3.960 0.022 0.000 0.244 74 G HA3 -0.351 3.619 3.960 0.017 0.000 0.244 74 G C -0.793 174.119 174.900 0.020 0.000 0.982 74 G CA 0.022 45.135 45.100 0.022 0.000 0.641 74 G HN -0.092 8.213 8.290 0.033 0.005 0.527 75 V N 1.143 121.073 119.914 0.026 0.000 2.555 75 V HA 0.189 4.324 4.120 0.025 0.000 0.302 75 V C -1.774 174.336 176.094 0.028 0.000 1.038 75 V CA -2.334 59.983 62.300 0.028 0.000 0.887 75 V CB 2.216 34.061 31.823 0.037 0.000 0.991 75 V HN -0.576 7.583 8.190 0.029 0.049 0.434 76 A N 6.472 129.307 122.820 0.026 0.000 2.445 76 A HA 0.054 4.384 4.320 0.016 0.000 0.242 76 A C 0.660 178.255 177.584 0.018 0.000 1.075 76 A CA 0.386 52.434 52.037 0.020 0.000 0.777 76 A CB 0.709 19.720 19.000 0.018 0.000 1.013 76 A HN 0.249 8.415 8.150 0.026 0.000 0.493 77 A N 0.637 123.459 122.820 0.002 0.000 1.972 77 A HA -0.249 4.059 4.320 -0.020 0.000 0.219 77 A C 0.214 177.778 177.584 -0.034 0.000 1.169 77 A CA 2.495 54.519 52.037 -0.021 0.000 0.635 77 A CB -0.324 18.656 19.000 -0.034 0.000 0.810 77 A HN 0.562 8.713 8.150 0.001 0.000 0.446 78 D N -5.437 114.957 120.400 -0.010 0.000 2.463 78 D HA 0.201 4.831 4.640 -0.017 0.000 0.224 78 D C 0.767 177.090 176.300 0.037 0.000 1.174 78 D CA -1.276 52.724 54.000 0.000 0.000 0.829 78 D CB -1.766 39.032 40.800 -0.003 0.000 0.993 78 D HN 0.044 8.386 8.370 -0.002 0.027 0.497 79 A N 0.719 123.572 122.820 0.056 0.000 1.978 79 A HA -0.335 4.013 4.320 0.047 0.000 0.220 79 A C -0.194 177.443 177.584 0.089 0.000 1.170 79 A CA 2.497 54.573 52.037 0.066 0.000 0.636 79 A CB -0.281 18.759 19.000 0.067 0.000 0.810 79 A HN -0.471 7.650 8.150 0.053 0.060 0.448 80 N N -1.946 116.848 118.700 0.157 0.000 2.446 80 N HA 0.039 4.848 4.740 0.115 0.000 0.265 80 N C -0.025 175.608 175.510 0.205 0.000 0.975 80 N CA -1.273 51.889 53.050 0.187 0.000 0.928 80 N CB 1.010 39.661 38.487 0.274 0.000 1.160 80 N HN -0.246 8.236 8.380 0.194 0.015 0.495 81 K N 5.510 125.984 120.400 0.124 0.000 2.555 81 K HA -0.141 4.232 4.320 0.088 0.000 0.193 81 K C 0.827 177.503 176.600 0.127 0.000 1.032 81 K CA 0.163 56.510 56.287 0.100 0.000 1.004 81 K CB -0.976 31.561 32.500 0.062 0.000 0.804 81 K HN 0.632 8.938 8.250 0.094 0.000 0.496 82 L N -3.435 117.908 121.223 0.200 0.000 2.465 82 L HA -0.253 4.182 4.340 0.159 0.000 0.224 82 L C -0.109 176.953 176.870 0.320 0.000 1.145 82 L CA 1.283 56.267 54.840 0.241 0.000 0.834 82 L CB -0.244 41.940 42.059 0.209 0.000 0.944 82 L HN -0.301 8.318 8.230 0.213 -0.261 0.451 83 G N -4.691 104.251 108.800 0.237 0.000 2.399 83 G HA2 0.105 4.019 3.960 -0.076 0.000 0.256 83 G HA3 0.105 4.125 3.960 -0.200 -0.181 0.256 83 G C -2.673 171.963 174.900 -0.440 0.000 1.236 83 G CA 0.384 45.406 45.100 -0.129 0.000 0.914 83 G HN -0.327 8.077 8.290 0.253 0.037 0.482 84 T N -1.164 112.942 114.554 -0.746 0.000 2.893 84 T HA 0.879 5.213 4.350 -0.382 -0.214 0.293 84 T C -1.061 173.255 174.700 -0.640 0.000 1.027 84 T CA -2.440 59.352 62.100 -0.514 0.000 0.988 84 T CB 3.204 71.917 68.868 -0.258 0.000 1.043 84 T HN 0.006 7.743 8.240 -0.838 0.000 0.461 85 I N 4.153 124.523 120.570 -0.335 0.000 2.359 85 I HA 0.699 4.993 4.170 -0.165 -0.223 0.294 85 I C -0.988 175.082 176.117 -0.077 0.000 0.987 85 I CA -1.078 60.132 61.300 -0.151 0.000 1.225 85 I CB 1.837 39.836 38.000 -0.003 0.000 1.366 85 I HN 0.084 8.156 8.210 -0.230 0.000 0.466 86 A N 6.023 128.823 122.820 -0.034 0.000 2.475 86 A HA 0.438 4.754 4.320 -0.007 0.000 0.301 86 A C -2.640 174.964 177.584 0.032 0.000 1.059 86 A CA -1.411 50.622 52.037 -0.007 0.000 0.710 86 A CB 3.587 22.576 19.000 -0.019 0.000 1.288 86 A HN 0.293 8.432 8.150 -0.018 0.000 0.408 87 L N 0.582 121.827 121.223 0.037 0.000 2.346 87 L HA 1.030 5.599 4.340 0.075 -0.185 0.276 87 L C -0.891 176.004 176.870 0.041 0.000 1.006 87 L CA -0.806 54.067 54.840 0.056 0.000 0.817 87 L CB 2.798 44.893 42.059 0.060 0.000 1.272 87 L HN 0.227 8.473 8.230 0.027 0.000 0.421 88 K N 5.667 126.093 120.400 0.044 0.000 2.498 88 K HA 0.569 4.903 4.320 0.023 0.000 0.254 88 K C -2.717 173.897 176.600 0.022 0.000 0.933 88 K CA -3.168 53.135 56.287 0.027 0.000 0.806 88 K CB 2.858 35.370 32.500 0.020 0.000 1.301 88 K HN 0.252 8.535 8.250 0.055 0.000 0.432 89 P HA -0.089 4.338 4.420 0.011 0.000 0.272 89 P C -2.134 175.179 177.300 0.021 0.000 1.240 89 P CA -0.105 63.002 63.100 0.012 0.000 0.791 89 P CB 0.670 32.373 31.700 0.005 0.000 0.978 90 D N -1.615 118.796 120.400 0.018 0.000 2.421 90 D HA 0.266 4.923 4.640 0.030 0.000 0.254 90 D C -1.587 174.723 176.300 0.017 0.000 1.238 90 D CA -3.240 50.773 54.000 0.022 0.000 0.919 90 D CB 0.652 41.465 40.800 0.021 0.000 1.152 90 D HN -0.077 8.301 8.370 0.013 0.000 0.552 91 P HA 0.363 4.925 4.420 0.036 -0.120 0.278 91 P C -2.165 175.150 177.300 0.025 0.000 1.266 91 P CA -0.870 62.247 63.100 0.027 0.000 0.807 91 P CB 1.929 33.643 31.700 0.024 0.000 1.094 92 A N -1.293 121.549 122.820 0.037 0.000 2.343 92 A HA 0.290 4.622 4.320 0.020 0.000 0.316 92 A C -1.300 176.307 177.584 0.039 0.000 1.104 92 A CA -0.904 51.153 52.037 0.032 0.000 0.768 92 A CB 2.931 21.954 19.000 0.038 0.000 1.213 92 A HN 0.138 8.317 8.150 0.049 0.000 0.456 93 D N 2.087 122.502 120.400 0.024 0.000 2.398 93 D HA 0.023 4.691 4.640 0.046 0.000 0.210 93 D C 0.649 176.964 176.300 0.026 0.000 1.094 93 D CA -1.175 52.842 54.000 0.029 0.000 0.839 93 D CB 0.449 41.257 40.800 0.013 0.000 0.963 93 D HN 0.469 8.847 8.370 0.013 0.000 0.506 94 G N -1.046 107.760 108.800 0.011 0.000 2.199 94 G HA2 -0.336 3.611 3.960 -0.021 0.000 0.254 94 G HA3 -0.336 3.629 3.960 0.008 0.000 0.254 94 G C 0.890 175.778 174.900 -0.021 0.000 0.982 94 G CA 0.735 45.832 45.100 -0.006 0.000 0.632 94 G HN 0.290 8.584 8.290 0.006 0.000 0.529 95 T N -1.761 112.784 114.554 -0.016 0.000 3.122 95 T HA -0.008 4.329 4.350 -0.021 0.000 0.250 95 T C -0.495 174.188 174.700 -0.028 0.000 1.067 95 T CA -0.160 61.928 62.100 -0.019 0.000 0.966 95 T CB 0.101 68.961 68.868 -0.012 0.000 1.002 95 T HN -0.292 8.184 8.240 -0.010 -0.243 0.542 96 A N 0.914 123.713 122.820 -0.036 0.000 2.594 96 A HA 0.131 4.426 4.320 -0.041 0.000 0.291 96 A C -2.662 174.883 177.584 -0.064 0.000 1.105 96 A CA -0.818 51.194 52.037 -0.042 0.000 0.694 96 A CB 2.310 21.293 19.000 -0.029 0.000 1.291 96 A HN -0.740 7.333 8.150 -0.037 0.054 0.410 97 D N -0.801 119.557 120.400 -0.070 0.000 2.472 97 D HA -0.056 4.671 4.640 -0.139 -0.170 0.237 97 D C -0.309 175.938 176.300 -0.090 0.000 1.141 97 D CA 0.971 54.911 54.000 -0.100 0.000 0.875 97 D CB 0.376 41.129 40.800 -0.079 0.000 1.192 97 D HN -0.087 8.248 8.370 -0.058 0.000 0.450 98 I N 2.493 122.980 120.570 -0.138 0.000 2.474 98 I HA 0.322 4.650 4.170 -0.038 -0.181 0.294 98 I C -0.715 175.371 176.117 -0.052 0.000 1.005 98 I CA -1.126 60.123 61.300 -0.086 0.000 1.113 98 I CB 3.185 41.126 38.000 -0.098 0.000 1.289 98 I HN 0.236 8.319 8.210 -0.211 0.000 0.436 99 T N 3.690 118.263 114.554 0.032 0.000 2.856 99 T HA 0.930 5.578 4.350 0.120 -0.226 0.283 99 T C -0.946 173.841 174.700 0.145 0.000 1.008 99 T CA -2.567 59.589 62.100 0.094 0.000 0.997 99 T CB 2.473 71.381 68.868 0.066 0.000 0.992 99 T HN 0.680 8.940 8.240 0.032 0.000 0.454 100 L N 5.186 126.535 121.223 0.210 0.000 2.319 100 L HA 0.772 5.390 4.340 0.141 -0.193 0.281 100 L C -0.608 176.351 176.870 0.147 0.000 1.005 100 L CA -1.292 53.654 54.840 0.177 0.000 0.828 100 L CB 2.028 44.209 42.059 0.203 0.000 1.227 100 L HN 0.589 8.976 8.230 0.263 0.000 0.415 101 T N 0.866 115.483 114.554 0.106 0.000 2.885 101 T HA 0.836 5.458 4.350 0.129 -0.194 0.285 101 T C -1.379 173.384 174.700 0.105 0.000 1.019 101 T CA -2.659 59.502 62.100 0.101 0.000 1.010 101 T CB 2.852 71.753 68.868 0.055 0.000 1.022 101 T HN 0.554 8.844 8.240 0.083 0.000 0.466 102 F N 4.947 124.917 119.950 0.034 0.000 2.403 102 F HA 0.488 5.216 4.527 0.022 -0.188 0.355 102 F C -1.858 173.957 175.800 0.024 0.000 1.119 102 F CA -1.972 56.042 58.000 0.024 0.000 1.007 102 F CB 2.922 41.933 39.000 0.019 0.000 1.194 102 F HN 0.611 9.062 8.300 0.252 0.000 0.443 103 T N 10.122 124.504 114.554 -0.287 0.000 2.743 103 T HA 0.363 4.840 4.350 0.014 -0.118 0.292 103 T C -0.616 174.027 174.700 -0.095 0.000 0.972 103 T CA 0.440 62.475 62.100 -0.108 0.000 0.967 103 T CB 0.871 69.663 68.868 -0.126 0.000 0.926 103 T HN 0.757 8.655 8.240 -0.570 0.000 0.459 104 M N 8.675 128.338 119.600 0.105 0.000 3.607 104 M HA 0.255 5.058 4.480 0.307 -0.139 0.206 104 M C 0.536 176.888 176.300 0.086 0.000 1.314 104 M CA -0.069 55.346 55.300 0.191 0.000 1.526 104 M CB -1.942 30.785 32.600 0.213 0.000 1.101 104 M HN 0.555 8.914 8.290 0.114 0.000 0.539 105 G N 0.256 109.070 108.800 0.023 0.000 2.534 105 G HA2 -0.157 3.811 3.960 0.013 0.000 0.217 105 G HA3 -0.157 3.796 3.960 -0.011 0.000 0.217 105 G C 0.063 174.978 174.900 0.025 0.000 1.128 105 G CA 1.452 46.559 45.100 0.010 0.000 0.784 105 G HN -0.043 8.173 8.290 -0.023 0.061 0.542 106 G N -0.609 108.222 108.800 0.052 0.000 3.088 106 G HA2 0.206 4.188 3.960 0.037 0.000 0.217 106 G HA3 0.206 4.405 3.960 0.069 -0.197 0.217 106 G C -0.848 174.087 174.900 0.059 0.000 1.159 106 G CA -1.223 43.911 45.100 0.055 0.000 0.760 106 G HN -0.321 7.880 8.290 0.075 0.134 0.550 107 A N 0.378 123.235 122.820 0.061 0.000 2.246 107 A HA 0.062 4.487 4.320 0.047 -0.077 0.291 107 A C -0.731 176.857 177.584 0.007 0.000 1.103 107 A CA -0.575 51.487 52.037 0.041 0.000 0.844 107 A CB 1.997 21.025 19.000 0.045 0.000 1.136 107 A HN -0.868 7.269 8.150 0.066 0.053 0.500 108 G N -2.947 105.842 108.800 -0.019 0.000 2.611 108 G HA2 0.170 4.106 3.960 -0.039 0.000 0.273 108 G HA3 0.170 4.143 3.960 -0.071 -0.056 0.273 108 G C -1.268 173.605 174.900 -0.046 0.000 1.305 108 G CA -1.275 43.797 45.100 -0.046 0.000 1.010 108 G HN -0.206 8.409 8.290 -0.020 -0.338 0.509 109 P HA -0.184 4.224 4.420 -0.021 0.000 0.217 109 P C 0.212 177.495 177.300 -0.029 0.000 1.150 109 P CA 1.649 64.730 63.100 -0.032 0.000 0.832 109 P CB 0.136 31.818 31.700 -0.030 0.000 0.787 110 K N -5.888 114.475 120.400 -0.060 0.000 2.097 110 K HA -0.205 4.118 4.320 0.005 0.000 0.205 110 K C 1.021 177.607 176.600 -0.024 0.000 1.050 110 K CA 2.180 58.440 56.287 -0.045 0.000 0.938 110 K CB -0.186 32.227 32.500 -0.146 0.000 0.718 110 K HN 0.029 9.034 8.250 -0.092 -0.810 0.442 111 N N -3.500 115.167 118.700 -0.053 0.000 2.254 111 N HA 0.053 4.806 4.740 0.022 0.000 0.190 111 N C -0.497 175.027 175.510 0.024 0.000 1.107 111 N CA -0.056 52.990 53.050 -0.007 0.000 0.869 111 N CB 1.563 40.034 38.487 -0.026 0.000 0.983 111 N HN -0.747 7.753 8.380 -0.080 -0.169 0.487 112 K N 1.252 121.659 120.400 0.013 0.000 2.436 112 K HA -0.176 4.410 4.320 0.034 -0.245 0.275 112 K C 0.730 177.347 176.600 0.028 0.000 0.999 112 K CA 1.682 57.983 56.287 0.023 0.000 0.980 112 K CB 0.353 32.860 32.500 0.011 0.000 0.919 112 K HN -0.518 7.732 8.250 -0.001 0.000 0.484 113 G N 4.031 112.849 108.800 0.031 0.000 2.162 113 G HA2 -0.344 3.629 3.960 0.022 0.000 0.260 113 G HA3 -0.344 3.630 3.960 0.024 0.000 0.260 113 G C -0.180 174.743 174.900 0.039 0.000 0.976 113 G CA 0.685 45.801 45.100 0.028 0.000 0.655 113 G HN 0.017 8.326 8.290 0.032 0.000 0.533 114 K N -0.279 120.155 120.400 0.056 0.000 2.123 114 K HA 0.448 4.917 4.320 0.061 -0.113 0.248 114 K C -1.644 175.009 176.600 0.088 0.000 0.969 114 K CA -2.028 54.301 56.287 0.070 0.000 0.882 114 K CB 2.153 34.700 32.500 0.079 0.000 1.080 114 K HN -0.517 7.715 8.250 0.060 0.054 0.441 115 I N 0.196 120.818 120.570 0.088 0.000 2.533 115 I HA 0.573 5.005 4.170 0.122 -0.189 0.290 115 I C -1.226 174.957 176.117 0.111 0.000 1.056 115 I CA -1.067 60.293 61.300 0.099 0.000 1.057 115 I CB 3.730 41.769 38.000 0.065 0.000 1.240 115 I HN 0.448 9.052 8.210 0.080 -0.345 0.423 116 I N 7.584 128.243 120.570 0.148 0.000 2.336 116 I HA 0.346 4.713 4.170 0.106 -0.133 0.292 116 I C -0.830 175.367 176.117 0.133 0.000 0.991 116 I CA -0.775 60.603 61.300 0.131 0.000 1.227 116 I CB 1.786 39.862 38.000 0.128 0.000 1.366 116 I HN 0.354 8.681 8.210 0.194 0.000 0.466 117 T N 9.600 124.221 114.554 0.111 0.000 2.792 117 T HA 0.467 5.034 4.350 0.124 -0.143 0.280 117 T C -1.287 173.496 174.700 0.139 0.000 0.990 117 T CA -0.475 61.695 62.100 0.117 0.000 0.960 117 T CB 1.410 70.332 68.868 0.091 0.000 0.939 117 T HN 0.767 9.067 8.240 0.100 0.000 0.439 118 L N 8.095 129.430 121.223 0.186 0.000 2.272 118 L HA 0.620 5.314 4.340 0.260 -0.199 0.289 118 L C -0.689 176.388 176.870 0.344 0.000 1.032 118 L CA -1.210 53.804 54.840 0.290 0.000 0.810 118 L CB 0.871 43.108 42.059 0.297 0.000 1.205 118 L HN 0.914 9.256 8.230 0.187 0.000 0.422 119 T N 6.393 121.104 114.554 0.261 0.000 2.786 119 T HA 0.553 5.112 4.350 0.031 -0.190 0.283 119 T C -1.490 173.110 174.700 -0.166 0.000 0.992 119 T CA -0.267 61.867 62.100 0.058 0.000 0.954 119 T CB 1.513 70.393 68.868 0.019 0.000 0.934 119 T HN 0.398 8.794 8.240 0.260 0.000 0.440 120 R N 8.541 128.677 120.500 -0.606 0.000 2.215 120 R HA 0.616 4.510 4.340 -1.114 -0.223 0.336 120 R C -0.256 175.741 176.300 -0.504 0.000 0.996 120 R CA -1.849 53.618 56.100 -1.055 0.000 0.847 120 R CB 1.758 30.980 30.300 -1.796 0.000 1.127 120 R HN 0.803 8.761 8.270 -0.521 0.000 0.465 121 T N 5.918 120.267 114.554 -0.341 0.000 2.779 121 T HA 0.164 4.594 4.350 -0.171 -0.183 0.296 121 T C 0.116 174.703 174.700 -0.188 0.000 0.938 121 T CA -0.344 61.637 62.100 -0.198 0.000 1.119 121 T CB 0.647 69.442 68.868 -0.121 0.000 0.891 121 T HN 0.100 8.144 8.240 -0.327 0.000 0.526 122 A N 7.597 130.330 122.820 -0.144 0.000 2.067 122 A HA -0.250 3.990 4.320 -0.134 0.000 0.219 122 A C 0.638 178.175 177.584 -0.078 0.000 1.158 122 A CA 2.386 54.355 52.037 -0.113 0.000 0.661 122 A CB -0.625 18.325 19.000 -0.084 0.000 0.801 122 A HN 0.395 8.787 8.150 -0.127 -0.318 0.452 123 A N -3.120 119.659 122.820 -0.068 0.000 2.014 123 A HA -0.159 4.138 4.320 -0.039 0.000 0.218 123 A C 0.406 177.965 177.584 -0.042 0.000 1.163 123 A CA 2.248 54.257 52.037 -0.046 0.000 0.652 123 A CB 0.051 19.029 19.000 -0.037 0.000 0.808 123 A HN 0.482 8.563 8.150 -0.072 0.026 0.449 124 D N -4.812 115.555 120.400 -0.055 0.000 2.514 124 D HA 0.007 4.630 4.640 -0.028 0.000 0.225 124 D C 1.317 177.588 176.300 -0.048 0.000 1.159 124 D CA -0.769 53.206 54.000 -0.041 0.000 0.823 124 D CB 0.584 41.366 40.800 -0.030 0.000 1.097 124 D HN -0.598 7.706 8.370 -0.073 0.023 0.519 125 G N 0.201 108.947 108.800 -0.090 0.000 2.168 125 G HA2 -0.473 3.391 3.960 -0.160 0.000 0.257 125 G HA3 -0.473 3.455 3.960 -0.052 0.000 0.257 125 G C -0.908 173.918 174.900 -0.123 0.000 0.997 125 G CA 1.046 46.081 45.100 -0.108 0.000 0.708 125 G HN -0.105 8.119 8.290 -0.109 0.000 0.520 126 L N -2.056 119.087 121.223 -0.133 0.000 2.352 126 L HA 0.253 4.633 4.340 0.067 0.000 0.269 126 L C -1.101 175.675 176.870 -0.157 0.000 1.034 126 L CA -1.214 53.600 54.840 -0.044 0.000 0.806 126 L CB 1.659 43.725 42.059 0.012 0.000 1.244 126 L HN -0.665 7.727 8.230 -0.136 -0.243 0.447 127 W N -1.119 120.188 121.300 0.011 0.000 2.627 127 W HA 0.696 5.584 4.660 0.014 -0.219 0.339 127 W C -0.656 175.871 176.519 0.012 0.000 1.058 127 W CA -1.425 55.927 57.345 0.013 0.000 1.223 127 W CB 2.867 32.335 29.460 0.013 0.000 1.389 127 W HN -0.148 8.242 8.180 0.351 0.000 0.541 128 K N 1.040 121.603 120.400 0.271 0.000 2.480 128 K HA 0.440 4.857 4.320 0.160 0.000 0.258 128 K C -2.249 174.460 176.600 0.181 0.000 0.990 128 K CA -1.644 54.747 56.287 0.174 0.000 0.857 128 K CB 4.168 36.727 32.500 0.098 0.000 1.384 128 K HN 0.722 9.134 8.250 0.270 0.000 0.446 129 C N 3.388 122.761 119.300 0.122 0.000 2.340 129 C HA 0.812 5.532 4.460 0.123 -0.186 0.323 129 C C -1.229 173.807 174.990 0.078 0.000 1.260 129 C CA -2.458 56.622 59.018 0.103 0.000 1.464 129 C CB 1.571 29.356 27.740 0.075 0.000 2.156 129 C HN 0.874 9.165 8.230 0.101 0.000 0.476 130 T N 7.160 121.761 114.554 0.078 0.000 2.907 130 T HA 1.040 5.647 4.350 0.056 -0.223 0.292 130 T C -1.708 173.032 174.700 0.067 0.000 1.043 130 T CA -1.905 60.233 62.100 0.063 0.000 1.003 130 T CB 3.278 72.179 68.868 0.055 0.000 1.084 130 T HN 0.718 9.011 8.240 0.089 0.000 0.483 131 S N 0.896 116.632 115.700 0.060 0.000 2.546 131 S HA 0.722 5.417 4.470 0.073 -0.181 0.274 131 S C -1.069 173.567 174.600 0.060 0.000 1.121 131 S CA -2.319 55.920 58.200 0.067 0.000 0.887 131 S CB 1.894 65.136 63.200 0.070 0.000 1.094 131 S HN 0.186 8.528 8.310 0.053 0.000 0.474 132 D N 3.009 123.447 120.400 0.063 0.000 2.368 132 D HA 0.191 4.861 4.640 0.051 0.000 0.218 132 D C 0.375 176.715 176.300 0.067 0.000 1.112 132 D CA -1.416 52.618 54.000 0.057 0.000 0.834 132 D CB 0.002 40.831 40.800 0.049 0.000 0.953 132 D HN -0.108 8.303 8.370 0.069 0.000 0.505 133 Q N 0.576 120.426 119.800 0.083 0.000 2.524 133 Q HA -0.182 4.223 4.340 0.109 0.000 0.246 133 Q C 0.100 176.164 176.000 0.105 0.000 1.063 133 Q CA 0.963 56.832 55.803 0.110 0.000 0.945 133 Q CB 0.794 29.617 28.738 0.142 0.000 1.292 133 Q HN -0.603 7.662 8.270 0.084 0.055 0.518 134 D N 0.452 120.938 120.400 0.144 0.000 2.472 134 D HA -0.217 4.467 4.640 0.073 0.000 0.237 134 D C 1.246 177.577 176.300 0.052 0.000 1.141 134 D CA 1.427 55.493 54.000 0.110 0.000 0.875 134 D CB 0.771 41.671 40.800 0.167 0.000 1.192 134 D HN 0.479 8.956 8.370 0.177 0.000 0.450 135 E N 5.261 125.455 120.200 -0.010 0.000 2.204 135 E HA -0.431 3.915 4.350 -0.006 0.000 0.194 135 E C 2.121 178.650 176.600 -0.120 0.000 0.989 135 E CA 2.782 59.160 56.400 -0.037 0.000 0.824 135 E CB -0.178 29.502 29.700 -0.032 0.000 0.756 135 E HN 0.431 8.785 8.360 -0.010 0.000 0.477 136 Q N 0.246 119.887 119.800 -0.265 0.000 2.217 136 Q HA -0.228 3.882 4.340 -0.383 0.000 0.209 136 Q C 1.191 176.798 176.000 -0.655 0.000 0.988 136 Q CA 2.578 58.052 55.803 -0.548 0.000 0.878 136 Q CB -0.250 27.966 28.738 -0.869 0.000 0.909 136 Q HN 0.260 8.375 8.270 -0.238 0.012 0.424 137 F N -6.124 113.835 119.950 0.015 0.000 2.661 137 F HA 0.216 4.751 4.527 0.013 0.000 0.306 137 F C -1.048 174.759 175.800 0.012 0.000 1.094 137 F CA -1.627 56.382 58.000 0.015 0.000 1.254 137 F CB 0.677 39.689 39.000 0.020 0.000 1.040 137 F HN -0.478 7.696 8.300 -0.143 0.040 0.562 138 I N 1.653 122.281 120.570 0.097 0.000 2.533 138 I HA -0.025 4.379 4.170 0.092 -0.180 0.284 138 I C -1.605 174.544 176.117 0.054 0.000 1.109 138 I CA -1.140 60.204 61.300 0.074 0.000 1.412 138 I CB 0.010 38.036 38.000 0.043 0.000 1.396 138 I HN -0.977 7.255 8.210 0.037 0.000 0.543 139 P HA 0.170 4.610 4.420 0.034 0.000 0.274 139 P C -1.141 176.169 177.300 0.017 0.000 1.246 139 P CA -1.200 61.917 63.100 0.029 0.000 0.795 139 P CB 1.001 32.709 31.700 0.013 0.000 1.006 140 K N 0.912 121.316 120.400 0.008 0.000 2.491 140 K HA -0.406 3.917 4.320 0.004 0.000 0.279 140 K C 1.160 177.763 176.600 0.004 0.000 1.026 140 K CA 1.853 58.142 56.287 0.003 0.000 1.070 140 K CB 0.161 32.660 32.500 -0.003 0.000 0.887 140 K HN 0.162 8.416 8.250 0.007 0.000 0.481 141 G N 5.373 114.178 108.800 0.009 0.000 2.213 141 G HA2 -0.293 3.676 3.960 0.015 0.000 0.236 141 G HA3 -0.293 3.674 3.960 0.011 0.000 0.236 141 G C -1.331 173.584 174.900 0.025 0.000 0.991 141 G CA -0.090 45.019 45.100 0.014 0.000 0.629 141 G HN 0.407 8.703 8.290 0.009 0.000 0.517 142 C N 0.801 120.117 119.300 0.026 0.000 2.365 142 C HA 0.493 5.169 4.460 0.043 -0.190 0.349 142 C C -1.405 173.604 174.990 0.031 0.000 1.191 142 C CA -1.662 57.377 59.018 0.035 0.000 2.114 142 C CB 1.867 29.630 27.740 0.037 0.000 2.367 142 C HN -0.485 7.696 8.230 0.021 0.062 0.530 143 S N 4.508 120.229 115.700 0.035 0.000 2.715 143 S HA 0.409 4.893 4.470 0.023 0.000 0.307 143 S C -0.580 174.039 174.600 0.032 0.000 1.119 143 S CA -1.047 57.171 58.200 0.029 0.000 0.937 143 S CB 2.525 65.741 63.200 0.027 0.000 1.150 143 S HN 0.640 8.975 8.310 0.042 0.000 0.521 144 R N 0.000 120.516 120.500 0.026 0.000 2.786 144 R HA 0.000 4.547 4.340 0.033 -0.188 0.208 144 R CA 0.000 56.117 56.100 0.028 0.000 0.921 144 R CB 0.000 30.313 30.300 0.021 0.000 0.687 144 R HN 0.000 8.283 8.270 0.021 0.000 0.535