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 2kw8_1_A DATA FIRST_RESID 53 DATA SEQUENCE GSHMDASKID QPDLAEVANA SLDKKQVIGR ISIPSVSLEL PVLKSSTEKN DATA SEQUENCE LLSGAATVKE NQVMGKGNYA LAGHNMSKKG VLFSDIASLK KGDKIYLYDN DATA SEQUENCE ENEYEYAVTG VSEVTPDKWE VVEDHGKDEI TLITCVSVKD NSKRYVVAGD DATA SEQUENCE LVGTKAKK 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 53 G HA2 0.000 nan 3.960 nan 0.000 0.244 53 G HA3 0.000 3.503 3.960 -0.761 0.000 0.244 53 G C 0.000 174.714 174.900 -0.309 0.000 0.946 53 G CA 0.000 44.827 45.100 -0.455 0.000 0.502 54 S N 1.709 117.236 115.700 -0.288 0.000 3.236 54 S HA -0.332 3.900 4.470 -0.395 0.000 0.629 54 S C -0.799 173.598 174.600 -0.339 0.000 2.873 54 S CA 1.129 59.132 58.200 -0.328 0.000 3.603 54 S CB 0.120 63.181 63.200 -0.233 0.000 0.287 54 S HN 0.333 8.478 8.310 -0.276 0.000 1.458 55 H N 1.751 120.784 119.070 -0.061 0.000 2.547 55 H HA 0.012 4.553 4.556 -0.027 0.000 0.274 55 H C -0.500 174.816 175.328 -0.021 0.000 1.024 55 H CA 0.378 56.405 56.048 -0.034 0.000 1.155 55 H CB 0.041 29.785 29.762 -0.029 0.000 1.344 55 H HN 0.092 8.269 8.280 -0.172 0.000 0.598 56 M N -5.400 114.216 119.600 0.026 0.000 2.841 56 M HA -0.523 4.032 4.480 0.028 -0.058 0.166 56 M C -0.827 175.512 176.300 0.066 0.000 0.667 56 M CA 2.652 57.983 55.300 0.050 0.000 0.619 56 M CB -1.722 30.928 32.600 0.085 0.000 2.253 56 M HN -0.447 7.691 8.290 -0.057 0.118 0.313 57 D N -2.706 117.739 120.400 0.074 0.000 2.339 57 D HA -0.044 4.625 4.640 0.048 0.000 0.217 57 D C 1.381 177.700 176.300 0.031 0.000 1.050 57 D CA 1.189 55.222 54.000 0.054 0.000 0.856 57 D CB -0.516 40.316 40.800 0.052 0.000 0.922 57 D HN 0.040 8.322 8.370 0.110 0.155 0.518 58 A N 0.620 123.450 122.820 0.016 0.000 1.929 58 A HA -0.060 4.255 4.320 -0.007 0.000 0.216 58 A C 0.618 178.196 177.584 -0.010 0.000 1.176 58 A CA 2.395 54.425 52.037 -0.012 0.000 0.628 58 A CB -0.345 18.621 19.000 -0.057 0.000 0.816 58 A HN 0.204 8.277 8.150 0.015 0.086 0.444 59 S N -4.451 111.256 115.700 0.010 0.000 2.710 59 S HA -0.069 4.395 4.470 -0.009 0.000 0.224 59 S C 0.497 175.107 174.600 0.016 0.000 0.948 59 S CA -0.041 58.169 58.200 0.017 0.000 0.949 59 S CB -0.606 62.637 63.200 0.071 0.000 0.778 59 S HN -0.158 8.167 8.310 0.025 0.000 0.498 60 K N 2.867 123.277 120.400 0.016 0.000 3.319 60 K HA -0.075 4.259 4.320 0.024 0.000 0.296 60 K C -0.500 176.109 176.600 0.015 0.000 0.916 60 K CA -0.057 56.241 56.287 0.018 0.000 1.103 60 K CB -1.739 30.771 32.500 0.016 0.000 1.142 60 K HN -0.726 7.416 8.250 0.014 0.116 0.416 61 I N -1.563 119.012 120.570 0.009 0.000 2.252 61 I HA -0.253 3.931 4.170 0.024 0.000 0.245 61 I C 0.176 176.318 176.117 0.043 0.000 1.102 61 I CA 1.035 62.347 61.300 0.020 0.000 1.385 61 I CB -0.316 37.677 38.000 -0.012 0.000 1.064 61 I HN 0.075 8.143 8.210 0.001 0.143 0.414 62 D N -1.905 118.518 120.400 0.039 0.000 9.066 62 D HA -0.269 4.396 4.640 0.042 0.000 0.283 62 D C -0.589 175.754 176.300 0.072 0.000 2.521 62 D CA 0.932 54.960 54.000 0.047 0.000 2.314 62 D CB 0.366 41.188 40.800 0.036 0.000 0.974 62 D HN -0.348 8.038 8.370 0.027 0.000 0.694 63 Q N 1.720 121.566 119.800 0.077 0.000 2.851 63 Q HA -0.254 4.174 4.340 0.147 0.000 0.319 63 Q C -1.931 174.110 176.000 0.068 0.000 1.225 63 Q CA -0.082 55.777 55.803 0.094 0.000 1.110 63 Q CB -1.014 27.766 28.738 0.070 0.000 1.128 63 Q HN 0.226 8.535 8.270 0.064 0.000 0.440 64 P HA 0.056 4.497 4.420 0.035 0.000 0.274 64 P C -0.828 176.475 177.300 0.006 0.000 1.237 64 P CA -0.677 62.445 63.100 0.037 0.000 0.793 64 P CB 0.605 32.331 31.700 0.044 0.000 0.977 65 D N -0.572 119.829 120.400 0.002 0.000 2.372 65 D HA -0.008 4.629 4.640 -0.005 0.000 0.243 65 D C 2.113 178.400 176.300 -0.022 0.000 1.121 65 D CA -0.346 53.650 54.000 -0.007 0.000 0.898 65 D CB 0.868 41.667 40.800 -0.002 0.000 1.202 65 D HN 0.005 8.379 8.370 0.007 0.000 0.428 66 L N 0.104 121.312 121.223 -0.024 0.000 2.261 66 L HA -0.224 4.085 4.340 -0.052 0.000 0.216 66 L C 1.022 177.876 176.870 -0.026 0.000 1.114 66 L CA 2.942 57.763 54.840 -0.033 0.000 0.777 66 L CB -0.615 41.429 42.059 -0.025 0.000 0.910 66 L HN 0.102 8.322 8.230 -0.017 0.000 0.440 67 A N -1.587 121.223 122.820 -0.017 0.000 1.930 67 A HA -0.267 4.046 4.320 -0.012 0.000 0.217 67 A C 2.111 179.687 177.584 -0.012 0.000 1.175 67 A CA 2.836 54.865 52.037 -0.012 0.000 0.627 67 A CB -1.093 17.903 19.000 -0.007 0.000 0.815 67 A HN 0.242 8.344 8.150 -0.014 0.040 0.443 68 E N -1.326 118.866 120.200 -0.013 0.000 2.107 68 E HA -0.205 4.142 4.350 -0.006 0.000 0.191 68 E C 2.475 179.064 176.600 -0.018 0.000 0.982 68 E CA 2.430 58.824 56.400 -0.010 0.000 0.809 68 E CB -0.293 29.404 29.700 -0.004 0.000 0.756 68 E HN -0.447 7.791 8.360 -0.014 0.113 0.459 69 V N 0.222 120.115 119.914 -0.036 0.000 2.407 69 V HA -0.414 3.678 4.120 -0.047 0.000 0.245 69 V C 1.807 177.880 176.094 -0.036 0.000 1.041 69 V CA 3.679 65.947 62.300 -0.053 0.000 1.040 69 V CB 0.074 31.834 31.823 -0.104 0.000 0.671 69 V HN -0.542 7.541 8.190 -0.038 0.084 0.455 70 A N -1.702 121.100 122.820 -0.029 0.000 1.930 70 A HA -0.251 4.057 4.320 -0.020 0.000 0.217 70 A C 1.123 178.699 177.584 -0.013 0.000 1.175 70 A CA 2.803 54.828 52.037 -0.020 0.000 0.627 70 A CB -0.045 18.945 19.000 -0.016 0.000 0.815 70 A HN 0.395 8.404 8.150 -0.031 0.122 0.443 71 N N -1.742 116.951 118.700 -0.011 0.000 2.446 71 N HA -0.081 4.656 4.740 -0.005 0.000 0.179 71 N C 0.345 175.853 175.510 -0.004 0.000 1.054 71 N CA 0.029 53.075 53.050 -0.006 0.000 0.905 71 N CB 0.486 38.969 38.487 -0.005 0.000 0.973 71 N HN -0.515 7.846 8.380 -0.013 0.011 0.448 72 A N 0.811 123.628 122.820 -0.006 0.000 2.520 72 A HA -0.063 4.257 4.320 0.001 0.000 0.245 72 A C -0.525 177.060 177.584 0.001 0.000 1.072 72 A CA 0.637 52.673 52.037 -0.001 0.000 0.761 72 A CB 0.476 19.476 19.000 -0.001 0.000 1.004 72 A HN -0.617 7.379 8.150 -0.010 0.148 0.499 73 S N 1.400 117.102 115.700 0.003 0.000 2.616 73 S HA 0.051 4.523 4.470 0.003 0.000 0.277 73 S C -0.759 173.845 174.600 0.007 0.000 1.234 73 S CA -0.273 57.929 58.200 0.004 0.000 1.028 73 S CB 0.839 64.041 63.200 0.004 0.000 0.988 73 S HN 0.014 8.326 8.310 0.004 0.000 0.522 74 L N 2.187 123.415 121.223 0.008 0.000 2.341 74 L HA 0.167 4.514 4.340 0.013 0.000 0.278 74 L C -1.022 175.855 176.870 0.010 0.000 1.005 74 L CA -0.172 54.675 54.840 0.011 0.000 0.818 74 L CB 2.450 44.517 42.059 0.013 0.000 1.259 74 L HN 0.104 8.337 8.230 0.007 0.000 0.418 75 D N 7.555 127.962 120.400 0.011 0.000 2.494 75 D HA 0.144 4.789 4.640 0.009 0.000 0.217 75 D C 0.466 176.774 176.300 0.013 0.000 1.153 75 D CA -1.173 52.833 54.000 0.011 0.000 0.954 75 D CB -0.376 40.430 40.800 0.009 0.000 1.034 75 D HN 0.347 8.725 8.370 0.012 0.000 0.518 76 K N 2.903 123.311 120.400 0.012 0.000 2.442 76 K HA -0.333 3.997 4.320 0.017 0.000 0.200 76 K C 1.427 178.036 176.600 0.016 0.000 1.045 76 K CA 1.933 58.228 56.287 0.014 0.000 0.937 76 K CB -0.593 31.913 32.500 0.010 0.000 0.757 76 K HN -0.020 8.236 8.250 0.010 0.000 0.474 77 K N -2.387 118.021 120.400 0.014 0.000 2.504 77 K HA -0.126 4.204 4.320 0.015 0.000 0.195 77 K C 1.021 177.631 176.600 0.018 0.000 1.036 77 K CA 1.206 57.502 56.287 0.015 0.000 0.984 77 K CB -1.279 31.228 32.500 0.012 0.000 0.788 77 K HN 0.104 8.256 8.250 0.012 0.106 0.488 78 Q N -2.462 117.349 119.800 0.019 0.000 2.188 78 Q HA 0.124 4.477 4.340 0.021 0.000 0.212 78 Q C -1.485 174.534 176.000 0.031 0.000 0.846 78 Q CA -0.742 55.074 55.803 0.022 0.000 0.989 78 Q CB 1.009 29.757 28.738 0.016 0.000 1.114 78 Q HN 0.303 8.393 8.270 0.018 0.191 0.488 79 V N 0.810 120.744 119.914 0.034 0.000 2.432 79 V HA -0.021 4.277 4.120 0.051 -0.148 0.275 79 V C -0.287 175.840 176.094 0.055 0.000 1.043 79 V CA -0.195 62.132 62.300 0.044 0.000 0.925 79 V CB 0.362 32.207 31.823 0.036 0.000 0.985 79 V HN -0.734 7.299 8.190 0.028 0.174 0.466 80 I N 1.780 122.395 120.570 0.075 0.000 4.240 80 I HA 0.430 4.645 4.170 0.075 0.000 0.331 80 I C -1.228 174.958 176.117 0.116 0.000 1.381 80 I CA -0.954 60.399 61.300 0.089 0.000 1.136 80 I CB 1.436 39.493 38.000 0.095 0.000 1.137 80 I HN 0.783 9.042 8.210 0.083 0.000 0.411 81 G N -1.685 107.191 108.800 0.127 0.000 2.427 81 G HA2 0.235 4.299 3.960 0.174 0.000 0.306 81 G HA3 0.235 4.455 3.960 0.195 -0.144 0.306 81 G C -2.914 172.085 174.900 0.166 0.000 1.280 81 G CA 0.612 45.814 45.100 0.170 0.000 0.837 81 G HN -0.893 7.462 8.290 0.109 0.000 0.482 82 R N -2.552 118.097 120.500 0.249 0.000 2.739 82 R HA 0.571 5.170 4.340 0.156 -0.165 0.271 82 R C -2.514 174.010 176.300 0.374 0.000 1.010 82 R CA -0.763 55.465 56.100 0.213 0.000 0.897 82 R CB 4.903 35.189 30.300 -0.024 0.000 1.236 82 R HN 0.043 8.417 8.270 0.360 0.112 0.466 83 I N 1.213 121.958 120.570 0.292 0.000 2.466 83 I HA 0.588 5.088 4.170 0.356 -0.116 0.289 83 I C -2.854 173.429 176.117 0.275 0.000 1.026 83 I CA -1.838 59.646 61.300 0.308 0.000 1.078 83 I CB 3.522 41.682 38.000 0.267 0.000 1.249 83 I HN 0.964 9.191 8.210 0.213 0.110 0.429 84 S N 8.778 124.674 115.700 0.327 0.000 2.532 84 S HA 0.780 5.542 4.470 0.191 -0.177 0.299 84 S C -1.407 173.347 174.600 0.256 0.000 1.105 84 S CA -0.933 57.430 58.200 0.271 0.000 1.018 84 S CB 2.732 66.126 63.200 0.323 0.000 1.021 84 S HN 0.997 9.432 8.310 0.378 0.102 0.483 85 I N 4.680 125.346 120.570 0.161 0.000 2.782 85 I HA 0.633 4.910 4.170 0.177 0.000 0.279 85 I C -2.113 174.061 176.117 0.095 0.000 1.247 85 I CA -3.062 58.312 61.300 0.124 0.000 1.062 85 I CB 0.932 38.947 38.000 0.025 0.000 1.421 85 I HN 1.099 9.276 8.210 0.124 0.108 0.558 86 P HA -0.242 4.205 4.420 0.045 0.000 0.218 86 P C 1.491 178.821 177.300 0.050 0.000 1.152 86 P CA 2.753 65.897 63.100 0.074 0.000 0.857 86 P CB -0.161 31.596 31.700 0.095 0.000 0.787 87 S N -1.593 114.138 115.700 0.053 0.000 2.392 87 S HA -0.298 4.187 4.470 0.025 0.000 0.232 87 S C 1.466 176.068 174.600 0.003 0.000 1.041 87 S CA 3.163 61.376 58.200 0.023 0.000 1.026 87 S CB -0.425 62.781 63.200 0.010 0.000 0.845 87 S HN 0.336 8.669 8.310 0.078 0.024 0.465 88 V N -3.280 116.633 119.914 -0.002 0.000 3.477 88 V HA 0.181 4.294 4.120 -0.013 0.000 0.297 88 V C -1.986 174.109 176.094 0.003 0.000 1.433 88 V CA -1.391 60.903 62.300 -0.011 0.000 1.052 88 V CB 0.515 32.318 31.823 -0.033 0.000 0.895 88 V HN -0.229 7.948 8.190 0.006 0.016 0.438 89 S N -3.057 112.652 115.700 0.014 0.000 3.783 89 S HA -0.327 4.155 4.470 0.020 0.000 0.360 89 S C -1.058 173.556 174.600 0.023 0.000 1.006 89 S CA 1.225 59.436 58.200 0.017 0.000 1.115 89 S CB -1.728 61.478 63.200 0.010 0.000 0.893 89 S HN -0.680 7.436 8.310 0.020 0.205 0.475 90 L N 0.969 122.211 121.223 0.032 0.000 2.333 90 L HA 0.314 4.682 4.340 0.046 0.000 0.280 90 L C -2.054 174.857 176.870 0.068 0.000 1.004 90 L CA -0.591 54.276 54.840 0.046 0.000 0.820 90 L CB 3.070 45.149 42.059 0.034 0.000 1.247 90 L HN -0.646 7.604 8.230 0.034 0.000 0.416 91 E N 7.053 127.295 120.200 0.069 0.000 2.241 91 E HA 0.612 5.175 4.350 0.098 -0.155 0.263 91 E C -1.709 174.938 176.600 0.079 0.000 0.882 91 E CA -1.060 55.384 56.400 0.073 0.000 0.769 91 E CB 2.289 32.011 29.700 0.037 0.000 1.185 91 E HN 0.236 8.633 8.360 0.061 0.000 0.415 92 L N 4.211 125.497 121.223 0.104 0.000 2.479 92 L HA 0.570 4.957 4.340 0.078 0.000 0.255 92 L C -3.022 173.909 176.870 0.101 0.000 1.026 92 L CA -2.930 51.974 54.840 0.106 0.000 0.842 92 L CB 4.255 46.406 42.059 0.154 0.000 1.444 92 L HN 0.693 8.999 8.230 0.127 0.000 0.409 93 P HA 0.229 4.778 4.420 0.069 -0.087 0.284 93 P C -1.721 175.642 177.300 0.105 0.000 1.258 93 P CA -1.050 62.096 63.100 0.077 0.000 0.824 93 P CB 0.690 32.419 31.700 0.050 0.000 1.038 94 V N 1.218 121.205 119.914 0.121 0.000 2.348 94 V HA 0.195 4.584 4.120 0.133 -0.189 0.270 94 V C -0.708 175.445 176.094 0.098 0.000 1.037 94 V CA -0.967 61.415 62.300 0.137 0.000 0.872 94 V CB 1.006 32.948 31.823 0.199 0.000 1.002 94 V HN 0.748 8.891 8.190 0.117 0.117 0.464 95 L N 7.116 128.378 121.223 0.066 0.000 2.272 95 L HA 0.622 5.214 4.340 0.046 -0.223 0.289 95 L C 0.355 177.239 176.870 0.024 0.000 1.032 95 L CA -1.315 53.549 54.840 0.041 0.000 0.810 95 L CB 0.549 42.623 42.059 0.024 0.000 1.205 95 L HN 0.031 8.296 8.230 0.059 0.000 0.422 96 K N 5.641 126.058 120.400 0.028 0.000 2.025 96 K HA -0.254 4.068 4.320 0.003 0.000 0.207 96 K C 0.086 176.676 176.600 -0.017 0.000 1.049 96 K CA 2.754 59.046 56.287 0.009 0.000 0.933 96 K CB 0.486 32.999 32.500 0.022 0.000 0.714 96 K HN -0.249 8.024 8.250 0.038 0.000 0.438 97 S N -1.051 114.643 115.700 -0.010 0.000 2.437 97 S HA -0.079 4.375 4.470 -0.026 0.000 0.304 97 S C -0.331 174.252 174.600 -0.029 0.000 1.167 97 S CA -0.272 57.916 58.200 -0.019 0.000 1.106 97 S CB -0.419 62.775 63.200 -0.010 0.000 1.099 97 S HN -0.142 8.169 8.310 0.002 0.000 0.524 98 S N 6.088 121.760 115.700 -0.046 0.000 2.494 98 S HA 0.103 4.539 4.470 -0.056 0.000 0.312 98 S C -0.406 174.165 174.600 -0.048 0.000 1.121 98 S CA -0.310 57.855 58.200 -0.058 0.000 1.068 98 S CB 0.027 63.178 63.200 -0.082 0.000 1.141 98 S HN -0.083 8.196 8.310 -0.052 0.000 0.527 99 T N 3.694 118.227 114.554 -0.034 0.000 2.906 99 T HA 0.373 4.707 4.350 -0.027 0.000 0.295 99 T C 0.970 175.662 174.700 -0.013 0.000 1.075 99 T CA -2.461 59.626 62.100 -0.022 0.000 1.005 99 T CB 3.668 72.529 68.868 -0.011 0.000 1.136 99 T HN -0.568 7.654 8.240 -0.030 0.000 0.498 100 E N 1.731 121.928 120.200 -0.005 0.000 2.204 100 E HA -0.386 3.967 4.350 0.005 0.000 0.195 100 E C 0.693 177.318 176.600 0.042 0.000 0.990 100 E CA 2.683 59.092 56.400 0.015 0.000 0.821 100 E CB -0.436 29.274 29.700 0.016 0.000 0.750 100 E HN 0.451 8.806 8.360 -0.008 0.000 0.477 101 K N -2.397 118.019 120.400 0.027 0.000 2.098 101 K HA -0.119 4.223 4.320 0.036 0.000 0.203 101 K C 2.375 178.996 176.600 0.035 0.000 1.051 101 K CA 1.712 58.017 56.287 0.030 0.000 0.957 101 K CB 0.043 32.552 32.500 0.016 0.000 0.738 101 K HN -0.248 7.976 8.250 0.014 0.034 0.447 102 N N 0.701 119.416 118.700 0.024 0.000 2.188 102 N HA -0.193 4.561 4.740 0.023 0.000 0.184 102 N C 2.353 177.886 175.510 0.039 0.000 1.018 102 N CA 2.510 55.574 53.050 0.023 0.000 0.858 102 N CB -0.108 38.383 38.487 0.007 0.000 0.989 102 N HN -0.208 8.105 8.380 0.015 0.076 0.426 103 L N -1.636 119.616 121.223 0.049 0.000 2.456 103 L HA -0.174 4.334 4.340 0.027 -0.152 0.224 103 L C 0.522 177.540 176.870 0.247 0.000 1.148 103 L CA 1.658 56.548 54.840 0.083 0.000 0.825 103 L CB -0.263 41.788 42.059 -0.012 0.000 0.937 103 L HN -0.234 8.004 8.230 0.034 0.012 0.450 104 L N -6.702 114.625 121.223 0.173 0.000 2.478 104 L HA -0.096 4.230 4.340 -0.023 0.000 0.223 104 L C 0.719 177.594 176.870 0.009 0.000 1.140 104 L CA 1.045 55.921 54.840 0.060 0.000 0.842 104 L CB 0.188 42.259 42.059 0.020 0.000 0.953 104 L HN -0.770 7.357 8.230 0.119 0.174 0.452 105 S N -4.802 110.923 115.700 0.042 0.000 2.666 105 S HA 0.221 4.701 4.470 0.017 0.000 0.239 105 S C -0.701 173.931 174.600 0.053 0.000 1.031 105 S CA -0.256 57.963 58.200 0.032 0.000 1.015 105 S CB 2.996 66.210 63.200 0.024 0.000 0.981 105 S HN -0.497 7.802 8.310 0.059 0.046 0.547 106 G N -1.645 107.197 108.800 0.071 0.000 2.430 106 G HA2 0.114 4.137 3.960 0.105 0.000 0.300 106 G HA3 0.114 4.118 3.960 0.073 0.000 0.300 106 G C -3.049 171.886 174.900 0.058 0.000 1.330 106 G CA 0.346 45.495 45.100 0.082 0.000 0.813 106 G HN -0.956 7.381 8.290 0.078 0.000 0.487 107 A N -1.066 121.795 122.820 0.068 0.000 2.320 107 A HA 0.624 4.941 4.320 -0.209 -0.122 0.287 107 A C -1.525 176.042 177.584 -0.029 0.000 1.181 107 A CA -0.977 51.039 52.037 -0.035 0.000 0.831 107 A CB 1.068 20.153 19.000 0.142 0.000 1.102 107 A HN -0.023 8.201 8.150 0.123 0.000 0.513 108 A N 5.084 127.840 122.820 -0.107 0.000 2.312 108 A HA 0.913 5.372 4.320 -0.026 -0.155 0.328 108 A C -0.751 176.773 177.584 -0.100 0.000 1.158 108 A CA -2.633 49.360 52.037 -0.073 0.000 0.821 108 A CB 2.997 21.950 19.000 -0.078 0.000 1.170 108 A HN 0.243 8.275 8.150 -0.196 0.000 0.490 109 T N -0.392 114.108 114.554 -0.090 0.000 2.918 109 T HA 0.107 4.484 4.350 -0.205 -0.150 0.302 109 T C 0.454 175.055 174.700 -0.165 0.000 1.045 109 T CA -0.323 61.673 62.100 -0.172 0.000 1.114 109 T CB 0.924 69.665 68.868 -0.212 0.000 0.965 109 T HN 0.005 8.212 8.240 -0.055 0.000 0.540 110 V N 2.763 122.564 119.914 -0.188 0.000 2.446 110 V HA -0.141 3.901 4.120 -0.130 0.000 0.244 110 V C 1.224 177.218 176.094 -0.166 0.000 1.039 110 V CA 2.221 64.432 62.300 -0.149 0.000 1.045 110 V CB 0.292 32.056 31.823 -0.099 0.000 0.681 110 V HN 0.137 8.184 8.190 -0.239 0.000 0.459 111 K N -1.237 119.052 120.400 -0.185 0.000 2.520 111 K HA 0.078 4.304 4.320 -0.156 0.000 0.256 111 K C 0.305 176.826 176.600 -0.132 0.000 1.033 111 K CA -0.315 55.876 56.287 -0.159 0.000 1.007 111 K CB 1.089 33.497 32.500 -0.154 0.000 1.330 111 K HN -0.735 7.577 8.250 -0.227 -0.198 0.507 112 E N -0.662 119.477 120.200 -0.102 0.000 2.192 112 E HA -0.014 4.295 4.350 -0.068 0.000 0.196 112 E C 1.277 177.848 176.600 -0.048 0.000 0.922 112 E CA 1.900 58.258 56.400 -0.070 0.000 0.924 112 E CB -0.061 29.604 29.700 -0.059 0.000 0.911 112 E HN 0.414 8.713 8.360 -0.101 0.000 0.478 113 N N 1.015 119.689 118.700 -0.044 0.000 2.802 113 N HA 0.078 4.815 4.740 -0.005 0.000 0.288 113 N C -1.297 174.207 175.510 -0.010 0.000 1.268 113 N CA -0.358 52.681 53.050 -0.018 0.000 1.035 113 N CB -1.506 36.971 38.487 -0.017 0.000 1.353 113 N HN 0.091 8.438 8.380 -0.054 0.000 0.522 114 Q N 0.142 119.929 119.800 -0.022 0.000 2.260 114 Q HA -0.039 4.301 4.340 0.001 0.000 0.242 114 Q C -0.737 175.361 176.000 0.164 0.000 0.932 114 Q CA 0.197 56.001 55.803 0.000 0.000 0.891 114 Q CB 1.179 29.785 28.738 -0.220 0.000 1.222 114 Q HN -0.604 7.547 8.270 -0.041 0.095 0.453 115 V N 2.114 122.179 119.914 0.251 0.000 2.686 115 V HA 0.195 4.432 4.120 0.195 0.000 0.306 115 V C -1.015 175.136 176.094 0.095 0.000 1.065 115 V CA -1.002 61.414 62.300 0.195 0.000 0.894 115 V CB 3.075 34.947 31.823 0.082 0.000 1.004 115 V HN 0.424 8.750 8.190 0.227 0.000 0.424 116 M N 6.223 125.661 119.600 -0.271 0.000 2.217 116 M HA -0.198 3.613 4.480 -1.114 0.000 0.352 116 M C 0.506 176.317 176.300 -0.815 0.000 1.376 116 M CA 1.276 56.072 55.300 -0.841 0.000 1.107 116 M CB -0.077 31.956 32.600 -0.944 0.000 1.723 116 M HN 0.724 8.925 8.290 -0.148 0.000 0.461 117 G N 1.222 109.631 108.800 -0.651 0.000 2.175 117 G HA2 -0.434 3.380 3.960 -0.242 0.000 0.244 117 G HA3 -0.434 3.247 3.960 -0.464 0.000 0.244 117 G C -1.516 173.346 174.900 -0.063 0.000 0.982 117 G CA 0.114 44.977 45.100 -0.395 0.000 0.641 117 G HN 0.277 8.324 8.290 -0.404 0.000 0.527 118 K N 1.936 122.315 120.400 -0.036 0.000 2.578 118 K HA 0.429 4.987 4.320 0.042 -0.213 0.250 118 K C -0.835 175.802 176.600 0.063 0.000 0.955 118 K CA -1.739 54.566 56.287 0.032 0.000 0.825 118 K CB 1.999 34.517 32.500 0.031 0.000 1.151 118 K HN -0.807 7.324 8.250 -0.079 0.072 0.432 119 G N 6.646 115.484 108.800 0.064 0.000 2.741 119 G HA2 -0.494 3.561 3.960 0.050 0.000 0.222 119 G HA3 -0.494 3.491 3.960 0.042 0.000 0.222 119 G C -1.581 173.362 174.900 0.072 0.000 1.364 119 G CA -0.305 44.829 45.100 0.056 0.000 0.866 119 G HN -0.255 8.220 8.290 0.063 -0.148 0.555 120 N N 1.848 120.562 118.700 0.024 0.000 2.406 120 N HA 0.065 4.945 4.740 0.058 -0.105 0.251 120 N C -0.799 174.728 175.510 0.029 0.000 1.069 120 N CA -0.782 52.277 53.050 0.015 0.000 0.947 120 N CB 0.546 38.979 38.487 -0.091 0.000 1.111 120 N HN -0.151 8.430 8.380 -0.018 -0.212 0.497 121 Y N 9.401 129.640 120.300 -0.100 0.000 2.539 121 Y HA -0.045 4.453 4.550 -0.087 0.000 0.352 121 Y C -1.997 173.846 175.900 -0.094 0.000 1.004 121 Y CA -0.084 57.946 58.100 -0.117 0.000 1.278 121 Y CB 0.802 39.144 38.460 -0.196 0.000 1.136 121 Y HN 0.695 8.951 8.280 0.124 0.099 0.528 122 A N 7.821 130.477 122.820 -0.273 0.000 2.289 122 A HA 0.638 5.116 4.320 -0.045 -0.185 0.298 122 A C -1.777 175.699 177.584 -0.179 0.000 1.208 122 A CA -1.631 50.317 52.037 -0.148 0.000 0.845 122 A CB 1.366 20.305 19.000 -0.101 0.000 1.125 122 A HN 0.454 8.557 8.150 -0.385 -0.184 0.517 123 L N 4.496 125.710 121.223 -0.016 0.000 2.385 123 L HA 0.428 4.842 4.340 -0.076 -0.120 0.273 123 L C -2.084 174.764 176.870 -0.037 0.000 0.990 123 L CA -0.866 53.985 54.840 0.017 0.000 0.821 123 L CB 4.242 46.434 42.059 0.221 0.000 1.279 123 L HN 0.754 9.015 8.230 0.052 0.000 0.412 124 A N 2.905 125.584 122.820 -0.235 0.000 2.337 124 A HA 0.948 5.291 4.320 -0.310 -0.208 0.329 124 A C -1.618 175.483 177.584 -0.806 0.000 1.146 124 A CA -2.266 49.539 52.037 -0.387 0.000 0.800 124 A CB 3.384 22.265 19.000 -0.199 0.000 1.220 124 A HN 0.836 8.864 8.150 -0.204 0.000 0.472 125 G N -0.517 107.647 108.800 -1.060 0.000 2.866 125 G HA2 0.440 3.995 3.960 -0.674 0.000 0.289 125 G HA3 0.440 3.336 3.960 -1.772 0.000 0.289 125 G C -2.286 172.376 174.900 -0.397 0.000 1.396 125 G CA -1.258 43.246 45.100 -0.994 0.000 0.848 125 G HN -0.181 7.660 8.290 -0.748 0.000 0.515 126 H N -2.281 116.735 119.070 -0.090 0.000 2.551 126 H HA 0.022 4.574 4.556 -0.007 0.000 0.358 126 H C -0.850 174.537 175.328 0.099 0.000 1.151 126 H CA 1.295 57.352 56.048 0.016 0.000 1.374 126 H CB 2.032 31.811 29.762 0.027 0.000 1.473 126 H HN 0.246 8.605 8.280 0.133 0.000 0.574 127 N N 1.158 119.970 118.700 0.186 0.000 2.338 127 N HA 0.160 5.155 4.740 0.179 -0.148 0.251 127 N C 0.649 176.240 175.510 0.135 0.000 1.199 127 N CA -1.344 51.801 53.050 0.158 0.000 0.879 127 N CB 0.725 39.286 38.487 0.123 0.000 1.159 127 N HN 0.320 8.799 8.380 0.165 0.000 0.514 128 M N -2.147 117.543 119.600 0.150 0.000 2.514 128 M HA -0.280 4.258 4.480 0.097 0.000 0.259 128 M C -0.908 175.435 176.300 0.071 0.000 1.073 128 M CA 1.422 56.782 55.300 0.100 0.000 1.049 128 M CB -0.432 32.210 32.600 0.071 0.000 1.392 128 M HN 0.058 8.394 8.290 0.204 0.076 0.466 129 S N -6.545 109.200 115.700 0.074 0.000 3.749 129 S HA -0.361 4.135 4.470 0.043 0.000 0.348 129 S C -1.331 173.289 174.600 0.033 0.000 1.045 129 S CA 0.643 58.873 58.200 0.049 0.000 1.051 129 S CB -0.715 62.513 63.200 0.047 0.000 0.898 129 S HN -0.054 8.222 8.310 0.096 0.092 0.472 130 K N -0.138 120.284 120.400 0.037 0.000 2.604 130 K HA 0.207 4.538 4.320 0.017 0.000 0.247 130 K C -0.830 175.784 176.600 0.023 0.000 0.956 130 K CA -1.679 54.623 56.287 0.024 0.000 0.896 130 K CB 2.475 34.988 32.500 0.021 0.000 1.131 130 K HN -0.305 7.967 8.250 0.051 0.008 0.440 131 K N 4.627 125.035 120.400 0.013 0.000 2.491 131 K HA -0.303 4.023 4.320 0.011 0.000 0.279 131 K C 0.864 177.473 176.600 0.015 0.000 1.026 131 K CA 1.616 57.909 56.287 0.010 0.000 1.070 131 K CB -0.692 31.809 32.500 0.001 0.000 0.887 131 K HN 0.585 8.840 8.250 0.008 0.000 0.481 132 G N 3.997 112.810 108.800 0.021 0.000 2.307 132 G HA2 -0.335 3.638 3.960 0.022 0.000 0.210 132 G HA3 -0.335 3.635 3.960 0.017 0.000 0.210 132 G C -0.680 174.241 174.900 0.035 0.000 1.005 132 G CA -0.355 44.758 45.100 0.023 0.000 0.634 132 G HN 0.162 8.466 8.290 0.023 0.000 0.496 133 V N 1.530 121.470 119.914 0.043 0.000 3.441 133 V HA 0.074 4.217 4.120 0.038 0.000 0.300 133 V C 0.374 176.537 176.094 0.115 0.000 1.062 133 V CA -0.437 61.897 62.300 0.057 0.000 1.064 133 V CB 0.811 32.660 31.823 0.043 0.000 1.197 133 V HN -0.017 8.126 8.190 0.039 0.071 0.451 134 L N -0.353 120.966 121.223 0.159 0.000 2.416 134 L HA -0.063 4.448 4.340 0.285 0.000 0.272 134 L C -0.219 176.902 176.870 0.419 0.000 1.161 134 L CA 0.315 55.329 54.840 0.289 0.000 0.845 134 L CB -0.258 41.968 42.059 0.278 0.000 1.119 134 L HN -0.075 8.221 8.230 0.110 0.000 0.464 135 F N -2.628 117.368 119.950 0.076 0.000 3.082 135 F HA -0.377 4.180 4.527 0.049 0.000 0.272 135 F C 0.849 176.681 175.800 0.053 0.000 0.936 135 F CA 0.881 58.918 58.000 0.061 0.000 0.920 135 F CB -2.230 36.809 39.000 0.064 0.000 0.901 135 F HN 0.426 9.076 8.300 0.584 0.000 0.695 136 S N -2.068 113.734 115.700 0.170 0.000 2.562 136 S HA -0.195 4.349 4.470 0.124 0.000 0.221 136 S C -0.194 174.424 174.600 0.030 0.000 0.975 136 S CA 2.338 60.599 58.200 0.102 0.000 0.918 136 S CB 0.666 63.913 63.200 0.079 0.000 0.772 136 S HN -0.789 7.589 8.310 0.161 0.029 0.531 137 D N -1.299 119.095 120.400 -0.010 0.000 3.007 137 D HA 0.187 4.779 4.640 -0.081 0.000 0.363 137 D C 0.321 176.557 176.300 -0.107 0.000 1.474 137 D CA -0.481 53.481 54.000 -0.064 0.000 0.767 137 D CB 0.279 41.048 40.800 -0.051 0.000 1.227 137 D HN -0.356 7.954 8.370 -0.007 0.056 0.471 138 I N -2.899 117.602 120.570 -0.116 0.000 2.394 138 I HA -0.161 3.892 4.170 -0.196 0.000 0.251 138 I C 0.674 176.717 176.117 -0.124 0.000 1.136 138 I CA 3.096 64.305 61.300 -0.152 0.000 1.425 138 I CB -0.318 37.596 38.000 -0.143 0.000 1.079 138 I HN -0.645 7.526 8.210 -0.065 0.000 0.425 139 A N -2.705 120.001 122.820 -0.191 0.000 2.255 139 A HA -0.170 4.066 4.320 -0.139 0.000 0.206 139 A C 0.013 177.467 177.584 -0.217 0.000 1.193 139 A CA 1.044 52.902 52.037 -0.298 0.000 0.794 139 A CB -1.298 17.128 19.000 -0.957 0.000 0.794 139 A HN 0.024 8.035 8.150 -0.206 0.016 0.481 140 S N -2.306 113.304 115.700 -0.150 0.000 2.503 140 S HA -0.045 4.362 4.470 -0.105 0.000 0.217 140 S C 0.380 174.941 174.600 -0.066 0.000 0.999 140 S CA 0.352 58.490 58.200 -0.102 0.000 0.914 140 S CB 0.947 64.095 63.200 -0.086 0.000 0.782 140 S HN -0.607 7.398 8.310 -0.143 0.219 0.520 141 L N 3.461 124.645 121.223 -0.065 0.000 2.477 141 L HA -0.181 4.286 4.340 -0.034 -0.148 0.272 141 L C -0.509 176.348 176.870 -0.022 0.000 1.157 141 L CA 1.122 55.938 54.840 -0.041 0.000 0.889 141 L CB -0.003 42.028 42.059 -0.048 0.000 1.158 141 L HN -0.616 7.404 8.230 -0.084 0.159 0.473 142 K N 4.616 125.008 120.400 -0.012 0.000 2.095 142 K HA 0.088 4.407 4.320 -0.001 0.000 0.252 142 K C -0.671 175.931 176.600 0.003 0.000 0.977 142 K CA -1.461 54.824 56.287 -0.003 0.000 0.900 142 K CB 1.919 34.418 32.500 -0.002 0.000 1.060 142 K HN 0.645 9.384 8.250 -0.011 -0.496 0.449 143 K N 1.514 121.918 120.400 0.006 0.000 2.472 143 K HA -0.410 4.020 4.320 0.010 -0.103 0.280 143 K C 1.120 177.724 176.600 0.007 0.000 1.028 143 K CA 1.496 57.788 56.287 0.008 0.000 1.045 143 K CB -0.571 31.934 32.500 0.009 0.000 0.902 143 K HN 0.220 8.474 8.250 0.007 0.000 0.478 144 G N 6.830 115.634 108.800 0.007 0.000 2.130 144 G HA2 -0.473 3.505 3.960 0.001 0.000 0.216 144 G HA3 -0.473 3.490 3.960 0.004 0.000 0.216 144 G C -1.044 173.858 174.900 0.003 0.000 0.999 144 G CA -0.206 44.897 45.100 0.003 0.000 0.686 144 G HN 1.042 9.192 8.290 0.009 0.145 0.515 145 D N 1.166 121.569 120.400 0.004 0.000 2.308 145 D HA 0.061 4.711 4.640 0.017 0.000 0.251 145 D C -0.345 175.954 176.300 -0.002 0.000 1.127 145 D CA -0.354 53.651 54.000 0.009 0.000 0.876 145 D CB 1.013 41.817 40.800 0.007 0.000 1.176 145 D HN -0.562 7.781 8.370 0.005 0.031 0.446 146 K N 2.720 123.124 120.400 0.007 0.000 2.312 146 K HA 0.194 4.545 4.320 -0.152 -0.122 0.287 146 K C -0.499 176.060 176.600 -0.068 0.000 1.062 146 K CA -0.523 55.717 56.287 -0.079 0.000 0.934 146 K CB -0.283 32.211 32.500 -0.010 0.000 1.027 146 K HN 0.371 8.647 8.250 0.043 0.000 0.478 147 I N 4.558 125.024 120.570 -0.174 0.000 2.382 147 I HA 0.212 4.446 4.170 0.106 0.000 0.286 147 I C -1.716 174.317 176.117 -0.140 0.000 1.002 147 I CA -0.950 60.333 61.300 -0.028 0.000 1.135 147 I CB 2.344 40.370 38.000 0.044 0.000 1.288 147 I HN 1.055 9.035 8.210 -0.207 0.106 0.448 148 Y N 6.614 126.978 120.300 0.106 0.000 2.353 148 Y HA 0.484 5.202 4.550 0.010 -0.162 0.340 148 Y C -1.508 174.437 175.900 0.076 0.000 0.972 148 Y CA -1.211 56.918 58.100 0.049 0.000 1.157 148 Y CB 0.931 39.414 38.460 0.040 0.000 1.157 148 Y HN 0.552 9.121 8.280 0.482 0.000 0.495 149 L N 3.115 124.420 121.223 0.136 0.000 2.346 149 L HA 0.746 5.392 4.340 0.286 -0.134 0.274 149 L C -2.204 174.650 176.870 -0.026 0.000 1.007 149 L CA -1.561 53.382 54.840 0.173 0.000 0.818 149 L CB 4.535 46.725 42.059 0.220 0.000 1.284 149 L HN 0.880 9.176 8.230 0.111 0.000 0.424 150 Y N 2.224 122.640 120.300 0.194 0.000 2.393 150 Y HA 0.870 5.734 4.550 0.207 -0.189 0.341 150 Y C -0.350 175.639 175.900 0.149 0.000 0.988 150 Y CA -1.279 56.927 58.100 0.176 0.000 1.078 150 Y CB 2.833 41.369 38.460 0.126 0.000 1.203 150 Y HN 1.196 9.652 8.280 0.467 0.104 0.453 151 D N 1.319 121.902 120.400 0.305 0.000 2.616 151 D HA 0.335 5.070 4.640 0.158 0.000 0.260 151 D C 0.201 176.617 176.300 0.193 0.000 1.158 151 D CA -2.489 51.641 54.000 0.217 0.000 1.085 151 D CB 3.300 44.260 40.800 0.267 0.000 1.222 151 D HN 0.654 9.092 8.370 0.313 0.120 0.626 152 N N -1.340 117.448 118.700 0.146 0.000 2.155 152 N HA -0.348 4.452 4.740 0.100 0.000 0.183 152 N C 0.261 175.838 175.510 0.112 0.000 0.905 152 N CA 2.420 55.537 53.050 0.113 0.000 0.890 152 N CB -0.465 38.078 38.487 0.094 0.000 1.046 152 N HN 0.190 8.652 8.380 0.137 0.000 0.818 153 E N -1.555 118.709 120.200 0.107 0.000 3.029 153 E HA 0.140 4.555 4.350 0.108 0.000 0.196 153 E C -1.850 174.799 176.600 0.080 0.000 0.973 153 E CA -1.069 55.386 56.400 0.093 0.000 1.242 153 E CB 0.505 30.240 29.700 0.059 0.000 1.056 153 E HN 0.198 8.622 8.360 0.107 0.000 0.469 154 N N 0.056 118.814 118.700 0.096 0.000 2.272 154 N HA 0.363 5.145 4.740 -0.072 -0.084 0.305 154 N C -2.726 172.756 175.510 -0.047 0.000 1.103 154 N CA -0.551 52.483 53.050 -0.027 0.000 0.791 154 N CB 4.115 42.545 38.487 -0.095 0.000 1.356 154 N HN -0.509 7.951 8.380 0.150 0.010 0.486 155 E N 3.219 123.271 120.200 -0.247 0.000 2.145 155 E HA 0.642 4.852 4.350 -0.492 -0.156 0.270 155 E C -1.706 174.627 176.600 -0.446 0.000 0.906 155 E CA -1.668 54.498 56.400 -0.390 0.000 0.761 155 E CB 2.861 32.347 29.700 -0.356 0.000 1.116 155 E HN 0.669 8.750 8.360 -0.277 0.113 0.408 156 Y N 5.765 125.898 120.300 -0.279 0.000 2.330 156 Y HA 0.207 4.571 4.550 -0.310 0.000 0.336 156 Y C -1.088 174.600 175.900 -0.354 0.000 1.036 156 Y CA -0.662 57.256 58.100 -0.304 0.000 1.125 156 Y CB 2.438 40.751 38.460 -0.247 0.000 1.194 156 Y HN 1.342 9.484 8.280 -0.031 0.119 0.469 157 E N 4.190 124.194 120.200 -0.326 0.000 2.089 157 E HA 0.319 4.393 4.350 -0.460 0.000 0.284 157 E C -1.716 174.611 176.600 -0.455 0.000 1.023 157 E CA -1.243 54.922 56.400 -0.392 0.000 0.819 157 E CB 1.310 30.817 29.700 -0.322 0.000 1.076 157 E HN 0.666 8.711 8.360 -0.338 0.112 0.396 158 Y N 6.319 126.490 120.300 -0.215 0.000 2.409 158 Y HA 0.338 4.954 4.550 -0.081 -0.115 0.339 158 Y C -1.733 174.080 175.900 -0.144 0.000 1.033 158 Y CA -1.222 56.803 58.100 -0.125 0.000 1.094 158 Y CB 4.041 42.455 38.460 -0.076 0.000 1.210 158 Y HN 1.129 9.204 8.280 -0.162 0.107 0.456 159 A N 0.831 123.697 122.820 0.077 0.000 2.355 159 A HA 1.008 5.567 4.320 -0.008 -0.244 0.317 159 A C -1.595 176.016 177.584 0.046 0.000 1.094 159 A CA -3.012 49.037 52.037 0.020 0.000 0.764 159 A CB 3.399 22.391 19.000 -0.013 0.000 1.230 159 A HN 1.143 9.260 8.150 0.121 0.106 0.448 160 V N 4.165 124.094 119.914 0.025 0.000 2.585 160 V HA -0.233 4.021 4.120 0.032 -0.115 0.296 160 V C 1.267 177.375 176.094 0.023 0.000 1.035 160 V CA 1.363 63.678 62.300 0.024 0.000 1.084 160 V CB 0.164 31.993 31.823 0.011 0.000 0.953 160 V HN 0.247 8.503 8.190 0.012 -0.058 0.483 161 T N 5.598 120.169 114.554 0.028 0.000 3.000 161 T HA 0.112 4.473 4.350 0.019 0.000 0.248 161 T C 0.239 174.951 174.700 0.019 0.000 1.034 161 T CA -0.081 62.033 62.100 0.023 0.000 1.060 161 T CB 0.836 69.721 68.868 0.029 0.000 0.983 161 T HN 0.862 9.015 8.240 0.033 0.107 0.482 162 G N 1.812 110.626 108.800 0.022 0.000 2.498 162 G HA2 -0.026 3.946 3.960 0.020 0.000 0.301 162 G HA3 -0.026 3.944 3.960 0.018 0.000 0.301 162 G C -3.245 171.673 174.900 0.030 0.000 1.577 162 G CA 0.492 45.605 45.100 0.022 0.000 0.868 162 G HN -0.525 7.780 8.290 0.026 0.000 0.599 163 V N 2.476 122.414 119.914 0.039 0.000 2.483 163 V HA 0.873 5.147 4.120 0.062 -0.117 0.295 163 V C -1.652 174.483 176.094 0.068 0.000 1.035 163 V CA -2.705 59.634 62.300 0.065 0.000 0.896 163 V CB 2.712 34.584 31.823 0.081 0.000 0.986 163 V HN 0.178 8.390 8.190 0.036 0.000 0.447 164 S N 6.886 122.624 115.700 0.064 0.000 2.625 164 S HA 0.380 4.857 4.470 0.013 0.000 0.271 164 S C -2.442 172.122 174.600 -0.061 0.000 1.161 164 S CA -0.626 57.578 58.200 0.007 0.000 0.820 164 S CB 1.817 65.008 63.200 -0.014 0.000 1.137 164 S HN 0.791 9.146 8.310 0.075 0.000 0.470 165 E N 2.097 122.203 120.200 -0.157 0.000 2.176 165 E HA 0.786 5.107 4.350 -0.279 -0.138 0.267 165 E C -0.928 175.563 176.600 -0.183 0.000 0.893 165 E CA -1.602 54.637 56.400 -0.268 0.000 0.761 165 E CB 1.883 31.314 29.700 -0.447 0.000 1.133 165 E HN 0.193 8.477 8.360 -0.126 0.000 0.409 166 V N -0.058 119.750 119.914 -0.176 0.000 2.962 166 V HA 0.561 4.600 4.120 -0.135 0.000 0.313 166 V C -0.777 175.207 176.094 -0.183 0.000 1.099 166 V CA -2.815 59.390 62.300 -0.158 0.000 0.971 166 V CB 3.681 35.416 31.823 -0.147 0.000 1.028 166 V HN -0.229 7.849 8.190 -0.187 0.000 0.430 167 T N -2.191 112.265 114.554 -0.163 0.000 2.734 167 T HA 0.161 4.424 4.350 -0.145 0.000 0.314 167 T C -0.315 174.233 174.700 -0.254 0.000 1.057 167 T CA -1.937 60.064 62.100 -0.164 0.000 1.047 167 T CB -0.563 68.235 68.868 -0.117 0.000 0.991 167 T HN 0.060 8.218 8.240 -0.137 0.000 0.540 168 P HA 0.038 4.111 4.420 -0.578 0.000 0.240 168 P C -0.801 176.222 177.300 -0.461 0.000 1.190 168 P CA 1.006 63.876 63.100 -0.383 0.000 0.781 168 P CB 0.078 31.686 31.700 -0.153 0.000 0.931 169 D N -4.118 116.152 120.400 -0.216 0.000 2.323 169 D HA -0.136 4.595 4.640 0.152 0.000 0.209 169 D C 0.283 176.526 176.300 -0.094 0.000 0.973 169 D CA 0.581 54.556 54.000 -0.043 0.000 0.874 169 D CB -1.173 39.638 40.800 0.018 0.000 0.930 169 D HN 0.261 8.479 8.370 -0.166 0.052 0.521 170 K N 1.274 121.526 120.400 -0.248 0.000 2.307 170 K HA 0.068 4.365 4.320 -0.038 0.000 0.240 170 K C 0.560 177.014 176.600 -0.242 0.000 1.214 170 K CA -0.999 55.192 56.287 -0.161 0.000 1.149 170 K CB -1.335 31.083 32.500 -0.137 0.000 1.668 170 K HN -0.933 7.101 8.250 -0.301 0.036 0.314 171 W N 3.255 124.549 121.300 -0.011 0.000 2.937 171 W HA -0.222 4.425 4.660 -0.021 0.000 0.245 171 W C 1.209 177.720 176.519 -0.013 0.000 1.306 171 W CA 1.575 58.908 57.345 -0.020 0.000 1.470 171 W CB 0.086 29.525 29.460 -0.035 0.000 1.132 171 W HN -0.082 8.170 8.180 0.187 0.041 0.675 172 E N -0.833 119.465 120.200 0.163 0.000 2.219 172 E HA -0.339 4.267 4.350 0.143 -0.170 0.198 172 E C 0.739 177.448 176.600 0.182 0.000 0.998 172 E CA 2.427 58.922 56.400 0.158 0.000 0.818 172 E CB -1.205 28.583 29.700 0.147 0.000 0.741 172 E HN 0.179 8.545 8.360 0.125 0.069 0.477 173 V N -4.012 115.971 119.914 0.114 0.000 3.041 173 V HA -0.223 4.029 4.120 0.220 0.000 0.260 173 V C 0.518 176.657 176.094 0.075 0.000 1.105 173 V CA 2.097 64.465 62.300 0.113 0.000 1.125 173 V CB 0.364 32.196 31.823 0.015 0.000 0.730 173 V HN -0.714 7.464 8.190 0.054 0.044 0.479 174 V N -4.510 115.454 119.914 0.084 0.000 3.661 174 V HA 0.014 4.165 4.120 0.053 0.000 0.271 174 V C -0.125 175.966 176.094 -0.005 0.000 1.315 174 V CA 0.109 62.464 62.300 0.091 0.000 1.072 174 V CB 0.921 32.926 31.823 0.303 0.000 0.830 174 V HN -0.284 7.790 8.190 0.128 0.193 0.443 175 E N 0.768 120.935 120.200 -0.056 0.000 2.349 175 E HA -0.055 4.239 4.350 -0.094 0.000 0.265 175 E C -1.420 174.954 176.600 -0.377 0.000 1.064 175 E CA -0.255 56.059 56.400 -0.143 0.000 0.886 175 E CB 1.022 30.686 29.700 -0.061 0.000 1.036 175 E HN -0.743 7.456 8.360 0.001 0.162 0.413 176 D N 0.009 120.263 120.400 -0.243 0.000 2.458 176 D HA -0.028 4.473 4.640 -0.233 0.000 0.243 176 D C 0.171 176.322 176.300 -0.247 0.000 1.146 176 D CA 0.974 54.840 54.000 -0.223 0.000 0.877 176 D CB 0.315 41.064 40.800 -0.085 0.000 1.176 176 D HN 0.085 8.365 8.370 -0.150 0.000 0.461 177 H N 4.187 123.275 119.070 0.030 0.000 2.506 177 H HA 0.050 4.620 4.556 0.024 0.000 0.289 177 H C 0.628 175.971 175.328 0.024 0.000 1.009 177 H CA 1.192 57.255 56.048 0.026 0.000 1.303 177 H CB 1.116 30.894 29.762 0.027 0.000 1.453 177 H HN 0.394 8.609 8.280 -0.109 0.000 0.526 178 G N -4.160 104.723 108.800 0.138 0.000 2.321 178 G HA2 -0.249 3.749 3.960 0.063 0.000 0.219 178 G HA3 -0.249 3.761 3.960 0.083 0.000 0.219 178 G C -1.781 173.168 174.900 0.081 0.000 1.057 178 G CA -0.129 45.023 45.100 0.087 0.000 0.849 178 G HN 0.164 8.530 8.290 0.127 0.000 0.520 179 K N -2.528 117.928 120.400 0.093 0.000 2.556 179 K HA 0.311 4.671 4.320 0.068 0.000 0.289 179 K C -2.673 173.984 176.600 0.094 0.000 1.040 179 K CA -2.269 54.069 56.287 0.084 0.000 0.894 179 K CB 1.647 34.199 32.500 0.087 0.000 1.547 179 K HN -0.588 7.723 8.250 0.101 0.000 0.417 180 D N 1.960 122.417 120.400 0.096 0.000 2.483 180 D HA 0.183 5.040 4.640 0.123 -0.144 0.220 180 D C -1.225 175.191 176.300 0.193 0.000 1.173 180 D CA -0.125 53.951 54.000 0.127 0.000 0.964 180 D CB -1.227 39.631 40.800 0.095 0.000 1.046 180 D HN 0.183 8.601 8.370 0.081 0.000 0.517 181 E N 2.855 123.167 120.200 0.188 0.000 2.378 181 E HA 0.524 5.085 4.350 0.225 -0.076 0.265 181 E C -2.299 174.353 176.600 0.086 0.000 0.932 181 E CA -2.202 54.306 56.400 0.180 0.000 0.795 181 E CB 4.559 34.353 29.700 0.158 0.000 1.296 181 E HN -0.484 7.965 8.360 0.150 0.000 0.438 182 I N 0.128 120.692 120.570 -0.011 0.000 2.647 182 I HA 0.469 4.697 4.170 -0.128 -0.135 0.295 182 I C -2.387 173.707 176.117 -0.039 0.000 1.078 182 I CA -1.853 59.346 61.300 -0.168 0.000 1.048 182 I CB 4.283 41.941 38.000 -0.570 0.000 1.239 182 I HN 0.783 9.027 8.210 0.058 0.000 0.421 183 T N 9.359 123.908 114.554 -0.008 0.000 2.879 183 T HA 0.606 5.133 4.350 0.039 -0.153 0.290 183 T C -1.827 172.920 174.700 0.078 0.000 0.993 183 T CA -0.957 61.164 62.100 0.036 0.000 0.975 183 T CB 1.941 70.834 68.868 0.041 0.000 0.981 183 T HN 0.729 8.962 8.240 -0.012 0.000 0.439 184 L N 7.536 128.825 121.223 0.111 0.000 2.313 184 L HA 0.843 5.582 4.340 0.351 -0.188 0.283 184 L C -1.194 175.829 176.870 0.256 0.000 1.013 184 L CA -0.632 54.360 54.840 0.254 0.000 0.816 184 L CB 1.762 43.907 42.059 0.144 0.000 1.236 184 L HN 0.654 8.930 8.230 0.076 0.000 0.419 185 I N -2.529 118.220 120.570 0.299 0.000 3.550 185 I HA 0.848 5.120 4.170 0.171 0.000 0.307 185 I C -1.855 174.345 176.117 0.137 0.000 1.178 185 I CA -2.476 58.928 61.300 0.174 0.000 1.001 185 I CB 4.075 42.111 38.000 0.060 0.000 1.360 185 I HN 0.979 9.387 8.210 0.330 0.000 0.477 186 T N -5.788 108.795 114.554 0.049 0.000 2.903 186 T HA 0.622 5.135 4.350 -0.136 -0.244 0.299 186 T C -0.134 174.543 174.700 -0.039 0.000 1.093 186 T CA -1.412 60.673 62.100 -0.026 0.000 1.002 186 T CB 3.130 72.025 68.868 0.046 0.000 1.127 186 T HN -0.135 8.124 8.240 0.031 0.000 0.488 187 C N 3.833 123.069 119.300 -0.106 0.000 2.453 187 C HA -0.101 4.369 4.460 0.016 0.000 0.277 187 C C -0.689 174.292 174.990 -0.014 0.000 1.262 187 C CA 2.794 61.777 59.018 -0.059 0.000 1.718 187 C CB 0.417 28.067 27.740 -0.150 0.000 2.031 187 C HN 0.158 8.266 8.230 -0.203 0.000 0.480 188 V N -2.608 117.287 119.914 -0.032 0.000 2.971 188 V HA 0.192 4.320 4.120 0.014 0.000 0.309 188 V C -2.779 173.328 176.094 0.023 0.000 1.130 188 V CA -0.867 61.436 62.300 0.005 0.000 0.964 188 V CB 2.914 34.745 31.823 0.013 0.000 1.029 188 V HN -0.244 7.902 8.190 -0.073 0.000 0.427 189 S N 4.999 120.717 115.700 0.029 0.000 2.575 189 S HA 0.168 4.676 4.470 0.063 0.000 0.278 189 S C 0.213 174.837 174.600 0.040 0.000 1.139 189 S CA -1.632 56.596 58.200 0.047 0.000 0.954 189 S CB 1.109 64.341 63.200 0.053 0.000 1.054 189 S HN -0.008 8.314 8.310 0.021 0.000 0.483 190 V N 6.421 126.365 119.914 0.050 0.000 0.671 190 V HA -0.476 3.671 4.120 0.044 0.000 0.092 190 V C -0.719 175.393 176.094 0.030 0.000 1.074 190 V CA 2.675 64.999 62.300 0.041 0.000 3.161 190 V CB -0.284 31.562 31.823 0.038 0.000 0.350 190 V HN 0.494 8.721 8.190 0.061 0.000 0.326 191 K N -1.462 118.951 120.400 0.021 0.000 2.536 191 K HA 0.186 4.518 4.320 0.020 0.000 0.269 191 K C -1.545 175.061 176.600 0.010 0.000 0.965 191 K CA -1.338 54.958 56.287 0.016 0.000 0.860 191 K CB 2.049 34.557 32.500 0.013 0.000 1.423 191 K HN -0.299 7.956 8.250 0.018 0.005 0.438 192 D N 1.045 121.452 120.400 0.012 0.000 2.104 192 D HA -0.209 4.438 4.640 0.012 0.000 0.194 192 D C 0.568 176.869 176.300 0.001 0.000 0.994 192 D CA 2.834 56.841 54.000 0.011 0.000 0.830 192 D CB 0.268 41.079 40.800 0.018 0.000 0.959 192 D HN 0.332 8.711 8.370 0.015 0.000 0.452 193 N N -1.203 117.498 118.700 0.000 0.000 2.166 193 N HA -0.174 4.562 4.740 -0.007 0.000 0.186 193 N C 0.143 175.643 175.510 -0.016 0.000 1.019 193 N CA 1.436 54.482 53.050 -0.006 0.000 0.856 193 N CB 0.027 38.512 38.487 -0.003 0.000 0.993 193 N HN -0.249 8.134 8.380 0.005 0.000 0.426 194 S N -0.396 115.296 115.700 -0.013 0.000 2.598 194 S HA -0.000 4.456 4.470 -0.024 0.000 0.256 194 S C -0.441 174.135 174.600 -0.041 0.000 1.350 194 S CA 0.605 58.793 58.200 -0.021 0.000 0.984 194 S CB 0.772 63.968 63.200 -0.006 0.000 0.930 194 S HN -0.121 8.097 8.310 -0.005 0.090 0.577 195 K N -1.297 119.066 120.400 -0.061 0.000 2.526 195 K HA 0.051 4.311 4.320 -0.101 0.000 0.256 195 K C -0.996 175.545 176.600 -0.099 0.000 1.035 195 K CA -0.992 55.234 56.287 -0.101 0.000 1.011 195 K CB 1.681 34.095 32.500 -0.142 0.000 1.343 195 K HN -0.045 8.172 8.250 -0.055 0.000 0.510 196 R N -4.241 116.172 120.500 -0.144 0.000 2.799 196 R HA 0.342 4.672 4.340 -0.018 0.000 0.270 196 R C -2.260 173.940 176.300 -0.167 0.000 1.010 196 R CA -1.339 54.706 56.100 -0.092 0.000 0.916 196 R CB 2.893 33.152 30.300 -0.069 0.000 1.228 196 R HN -0.231 7.931 8.270 -0.180 0.000 0.469 197 Y N -0.879 119.414 120.300 -0.012 0.000 2.320 197 Y HA 0.069 4.610 4.550 -0.015 0.000 0.334 197 Y C -0.824 175.077 175.900 0.001 0.000 1.055 197 Y CA 0.762 58.859 58.100 -0.005 0.000 1.143 197 Y CB 1.536 40.001 38.460 0.009 0.000 1.193 197 Y HN 0.181 8.582 8.280 0.201 0.000 0.477 198 V N 2.686 122.684 119.914 0.141 0.000 2.709 198 V HA 0.489 4.828 4.120 0.111 -0.153 0.308 198 V C -1.762 174.388 176.094 0.092 0.000 1.062 198 V CA -1.513 60.840 62.300 0.089 0.000 0.901 198 V CB 4.169 35.997 31.823 0.009 0.000 1.003 198 V HN 0.680 8.941 8.190 0.120 0.000 0.425 199 V N 5.634 125.593 119.914 0.074 0.000 2.448 199 V HA 0.236 4.387 4.120 0.052 0.000 0.295 199 V C -2.136 173.981 176.094 0.038 0.000 1.025 199 V CA -1.606 60.722 62.300 0.046 0.000 0.859 199 V CB 2.234 34.063 31.823 0.011 0.000 0.988 199 V HN 0.240 8.480 8.190 0.083 0.000 0.431 200 A N 7.079 129.922 122.820 0.037 0.000 2.342 200 A HA 0.955 5.462 4.320 0.043 -0.161 0.323 200 A C -1.471 176.137 177.584 0.040 0.000 1.125 200 A CA -2.163 49.900 52.037 0.043 0.000 0.785 200 A CB 3.517 22.548 19.000 0.053 0.000 1.221 200 A HN 0.471 8.643 8.150 0.037 0.000 0.463 201 G N 0.330 109.158 108.800 0.046 0.000 2.642 201 G HA2 0.831 4.966 3.960 0.060 0.000 0.293 201 G HA3 0.831 4.835 3.960 0.066 -0.004 0.293 201 G C -3.010 171.963 174.900 0.121 0.000 1.341 201 G CA -0.728 44.413 45.100 0.069 0.000 0.916 201 G HN 0.581 8.895 8.290 0.039 0.000 0.474 202 D N -1.137 119.348 120.400 0.142 0.000 2.340 202 D HA 0.340 5.091 4.640 0.186 0.000 0.240 202 D C -1.290 175.126 176.300 0.193 0.000 1.001 202 D CA -2.642 51.455 54.000 0.161 0.000 0.888 202 D CB 3.343 44.193 40.800 0.083 0.000 1.310 202 D HN 0.847 9.188 8.370 0.108 0.094 0.474 203 L N 2.119 123.433 121.223 0.153 0.000 2.462 203 L HA -0.118 3.990 4.340 -0.387 0.000 0.272 203 L C -0.664 176.139 176.870 -0.113 0.000 1.166 203 L CA 0.684 55.456 54.840 -0.113 0.000 0.880 203 L CB 0.444 42.437 42.059 -0.111 0.000 1.142 203 L HN -0.103 8.232 8.230 0.176 0.000 0.473 204 V N 6.611 126.413 119.914 -0.185 0.000 3.523 204 V HA 0.135 4.206 4.120 -0.081 0.000 0.255 204 V C 0.164 176.174 176.094 -0.140 0.000 1.226 204 V CA 0.077 62.301 62.300 -0.126 0.000 1.092 204 V CB 1.456 33.209 31.823 -0.117 0.000 0.817 204 V HN 0.763 8.774 8.190 -0.299 0.000 0.458 205 G N -1.312 107.367 108.800 -0.202 0.000 2.349 205 G HA2 0.105 3.982 3.960 -0.139 0.000 0.294 205 G HA3 0.105 3.972 3.960 -0.155 0.000 0.294 205 G C -2.973 171.782 174.900 -0.241 0.000 1.380 205 G CA 0.688 45.682 45.100 -0.177 0.000 0.811 205 G HN -0.737 7.382 8.290 -0.286 0.000 0.519 206 T N -0.013 114.389 114.554 -0.253 0.000 2.889 206 T HA 0.810 5.006 4.350 -0.493 -0.141 0.315 206 T C -1.639 172.865 174.700 -0.325 0.000 1.291 206 T CA -0.731 61.114 62.100 -0.425 0.000 1.028 206 T CB 3.728 72.223 68.868 -0.622 0.000 1.235 206 T HN 0.009 8.133 8.240 -0.193 0.000 0.491 207 K N -0.215 119.970 120.400 -0.359 0.000 2.466 207 K HA 0.425 4.634 4.320 -0.185 0.000 0.277 207 K C -2.597 173.875 176.600 -0.214 0.000 1.039 207 K CA -2.106 54.049 56.287 -0.221 0.000 0.904 207 K CB 2.704 35.122 32.500 -0.136 0.000 1.506 207 K HN 0.901 8.858 8.250 -0.488 0.000 0.441 208 A N -1.089 121.661 122.820 -0.118 0.000 2.304 208 A HA 0.162 4.428 4.320 -0.089 0.000 0.301 208 A C -0.443 177.129 177.584 -0.019 0.000 1.132 208 A CA -0.904 51.091 52.037 -0.070 0.000 0.819 208 A CB 1.344 20.320 19.000 -0.041 0.000 1.094 208 A HN 0.430 8.524 8.150 -0.093 0.000 0.492 209 K N 5.802 126.220 120.400 0.029 0.000 2.081 209 K HA -0.154 4.249 4.320 0.140 0.000 0.230 209 K C -0.577 176.065 176.600 0.070 0.000 1.199 209 K CA -0.067 56.283 56.287 0.105 0.000 1.130 209 K CB -1.395 31.210 32.500 0.174 0.000 1.386 209 K HN 0.137 8.295 8.250 0.023 0.106 0.280 210 K N 0.000 120.430 120.400 0.050 0.000 2.780 210 K HA 0.000 4.334 4.320 0.023 0.000 0.191 210 K CA 0.000 56.306 56.287 0.032 0.000 0.838 210 K CB 0.000 32.521 32.500 0.036 0.000 1.064 210 K HN 0.000 8.247 8.250 0.047 0.031 0.543