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 2jsd_1_A DATA FIRST_RESID 113 DATA SEQUENCE GEPKWKKNTL TYRISKYTPS MSSVEVDKAV EMALQAWSSA VPLSFVRINS DATA SEQUENCE GEADIMISFE NGDHGDSYPF DGPRGTLAHA FAPGEGLGGD THFDNAEKWT DATA SEQUENCE MGTNGFNLFT VAAHEFGHAL GLAHSTDPSA LMYPTYKYKN PYGFHLPKDD DATA SEQUENCE VKGIQALYGP 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 113 G C 0.000 174.860 174.900 -0.066 0.000 0.946 113 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 114 E N 1.334 121.485 120.200 -0.082 0.000 2.248 114 E HA 0.111 4.409 4.350 -0.087 0.000 0.272 114 E C -1.456 175.060 176.600 -0.140 0.000 1.008 114 E CA -1.909 54.431 56.400 -0.101 0.000 0.856 114 E CB 1.674 31.313 29.700 -0.101 0.000 1.120 114 E HN -0.020 8.290 8.360 -0.084 0.000 0.397 115 P HA 0.062 4.366 4.420 -0.195 0.000 0.237 115 P C -0.911 176.185 177.300 -0.339 0.000 1.178 115 P CA 0.306 63.281 63.100 -0.208 0.000 0.766 115 P CB 0.306 31.907 31.700 -0.165 0.000 0.876 116 K N -2.104 118.097 120.400 -0.332 0.000 2.284 116 K HA -0.166 3.771 4.320 -0.639 0.000 0.243 116 K C 0.251 176.524 176.600 -0.544 0.000 1.075 116 K CA -0.074 55.931 56.287 -0.470 0.000 0.868 116 K CB 0.090 32.404 32.500 -0.309 0.000 1.157 116 K HN -0.698 7.334 8.250 -0.242 0.073 0.512 117 W N -1.320 119.812 121.300 -0.280 0.000 2.218 117 W HA -0.054 4.546 4.660 -0.100 0.000 0.326 117 W C 1.613 178.034 176.519 -0.163 0.000 1.276 117 W CA -0.487 56.742 57.345 -0.194 0.000 1.210 117 W CB 0.412 29.783 29.460 -0.150 0.000 1.143 117 W HN 0.172 8.142 8.180 -0.351 0.000 0.563 118 K N 1.247 121.741 120.400 0.157 0.000 2.393 118 K HA -0.063 4.280 4.320 0.039 0.000 0.193 118 K C -0.422 176.254 176.600 0.128 0.000 1.026 118 K CA 0.947 57.290 56.287 0.093 0.000 1.064 118 K CB 0.186 32.720 32.500 0.056 0.000 0.833 118 K HN 0.039 8.423 8.250 0.223 0.000 0.521 119 K N -0.922 119.599 120.400 0.202 0.000 2.433 119 K HA 0.152 4.539 4.320 0.111 0.000 0.252 119 K C -2.040 174.669 176.600 0.181 0.000 1.015 119 K CA -1.160 55.215 56.287 0.146 0.000 0.860 119 K CB 1.979 34.539 32.500 0.099 0.000 1.359 119 K HN -0.794 7.597 8.250 0.320 0.051 0.452 120 N N -2.585 116.168 118.700 0.088 0.000 2.227 120 N HA 0.095 4.910 4.740 0.125 0.000 0.196 120 N C -1.280 174.121 175.510 -0.181 0.000 1.142 120 N CA 0.546 53.603 53.050 0.013 0.000 0.887 120 N CB 0.985 39.478 38.487 0.011 0.000 1.022 120 N HN 0.235 8.648 8.380 0.055 0.000 0.500 121 T N -1.193 113.284 114.554 -0.128 0.000 2.891 121 T HA 0.352 4.748 4.350 -0.199 -0.166 0.315 121 T C -1.017 173.584 174.700 -0.166 0.000 1.054 121 T CA -0.814 61.197 62.100 -0.150 0.000 0.958 121 T CB -0.814 68.005 68.868 -0.081 0.000 1.008 121 T HN -0.616 7.588 8.240 -0.060 0.000 0.521 122 L N 7.180 128.245 121.223 -0.264 0.000 2.399 122 L HA 0.568 4.901 4.340 -0.285 -0.164 0.265 122 L C 0.219 177.055 176.870 -0.057 0.000 1.089 122 L CA -1.443 53.239 54.840 -0.263 0.000 0.802 122 L CB 2.052 43.852 42.059 -0.432 0.000 1.180 122 L HN 0.721 8.740 8.230 -0.351 0.000 0.454 123 T N -1.752 112.793 114.554 -0.015 0.000 2.895 123 T HA 0.771 5.385 4.350 0.071 -0.221 0.283 123 T C -0.934 173.893 174.700 0.211 0.000 1.014 123 T CA -2.510 59.634 62.100 0.073 0.000 1.037 123 T CB 2.200 71.085 68.868 0.029 0.000 1.006 123 T HN 0.032 8.463 8.240 -0.092 -0.247 0.468 124 Y N 0.063 120.403 120.300 0.067 0.000 2.477 124 Y HA 1.009 5.839 4.550 0.086 -0.228 0.347 124 Y C -2.634 173.306 175.900 0.067 0.000 0.981 124 Y CA -2.708 55.443 58.100 0.085 0.000 1.033 124 Y CB 3.715 42.246 38.460 0.120 0.000 1.245 124 Y HN 0.531 8.766 8.280 0.089 0.098 0.455 125 R N 2.673 123.335 120.500 0.270 0.000 2.574 125 R HA 0.476 4.863 4.340 0.079 0.000 0.288 125 R C -2.133 174.286 176.300 0.198 0.000 1.004 125 R CA -1.649 54.545 56.100 0.158 0.000 0.895 125 R CB 4.572 34.917 30.300 0.076 0.000 1.191 125 R HN 0.005 8.458 8.270 0.305 0.000 0.444 126 I N 5.690 126.361 120.570 0.168 0.000 2.581 126 I HA 0.106 4.475 4.170 0.076 -0.154 0.288 126 I C -0.275 175.822 176.117 -0.033 0.000 1.047 126 I CA 0.494 61.828 61.300 0.057 0.000 1.374 126 I CB 0.772 38.779 38.000 0.012 0.000 1.423 126 I HN 0.515 8.817 8.210 0.152 0.000 0.549 127 S N 4.100 119.746 115.700 -0.090 0.000 2.649 127 S HA 0.056 4.487 4.470 -0.065 0.000 0.246 127 S C -0.237 174.264 174.600 -0.166 0.000 1.057 127 S CA 0.078 58.225 58.200 -0.087 0.000 1.051 127 S CB 1.206 64.396 63.200 -0.017 0.000 1.018 127 S HN 0.662 8.929 8.310 -0.072 0.000 0.569 128 K N 0.798 121.016 120.400 -0.304 0.000 2.548 128 K HA 0.287 4.474 4.320 -0.222 0.000 0.282 128 K C -1.895 174.361 176.600 -0.574 0.000 1.006 128 K CA -0.818 55.304 56.287 -0.274 0.000 0.892 128 K CB 2.403 34.914 32.500 0.018 0.000 1.499 128 K HN -0.777 7.269 8.250 -0.341 0.000 0.433 129 Y N -2.756 117.428 120.300 -0.193 0.000 2.677 129 Y HA 0.326 4.385 4.550 -0.817 0.000 0.334 129 Y C -0.368 174.714 175.900 -1.364 0.000 1.154 129 Y CA -1.558 56.110 58.100 -0.720 0.000 1.070 129 Y CB 2.815 41.035 38.460 -0.401 0.000 1.294 129 Y HN -0.357 7.865 8.280 -0.097 0.000 0.475 130 T N 0.821 114.404 114.554 -1.619 0.000 2.898 130 T HA 0.221 4.080 4.350 -0.819 0.000 0.301 130 T C -0.117 174.379 174.700 -0.341 0.000 1.049 130 T CA -2.440 59.111 62.100 -0.914 0.000 1.095 130 T CB 0.601 69.090 68.868 -0.632 0.000 0.976 130 T HN 0.029 7.427 8.240 -1.402 0.000 0.539 131 P HA 0.094 4.459 4.420 -0.092 0.000 0.220 131 P C 0.028 177.301 177.300 -0.045 0.000 1.152 131 P CA 1.135 64.191 63.100 -0.074 0.000 0.812 131 P CB 0.641 32.327 31.700 -0.023 0.000 0.792 132 S N -1.288 114.416 115.700 0.007 0.000 2.474 132 S HA -0.108 4.375 4.470 0.021 0.000 0.235 132 S C -0.280 174.328 174.600 0.012 0.000 0.997 132 S CA 1.777 59.998 58.200 0.035 0.000 0.949 132 S CB 0.434 63.701 63.200 0.111 0.000 0.766 132 S HN -0.344 7.996 8.310 0.050 0.000 0.517 133 M N -1.220 118.364 119.600 -0.026 0.000 2.572 133 M HA 0.170 4.635 4.480 -0.025 0.000 0.299 133 M C -1.906 174.323 176.300 -0.118 0.000 1.205 133 M CA -1.099 54.174 55.300 -0.045 0.000 0.876 133 M CB 3.637 36.227 32.600 -0.017 0.000 1.728 133 M HN -0.712 7.476 8.290 -0.062 0.065 0.458 134 S N -0.054 115.570 115.700 -0.127 0.000 2.632 134 S HA 0.177 4.497 4.470 -0.251 0.000 0.271 134 S C 1.527 175.949 174.600 -0.296 0.000 1.260 134 S CA -1.444 56.632 58.200 -0.207 0.000 1.010 134 S CB 1.379 64.486 63.200 -0.154 0.000 0.965 134 S HN 0.104 8.361 8.310 -0.088 0.000 0.534 135 S N 4.151 119.533 115.700 -0.530 0.000 2.392 135 S HA -0.360 3.413 4.470 -1.161 0.000 0.232 135 S C 1.668 176.120 174.600 -0.247 0.000 1.041 135 S CA 3.396 61.138 58.200 -0.764 0.000 1.026 135 S CB -0.326 62.321 63.200 -0.922 0.000 0.845 135 S HN 0.638 8.605 8.310 -0.571 0.000 0.465 136 V N 1.232 121.047 119.914 -0.165 0.000 2.548 136 V HA -0.268 3.833 4.120 -0.031 0.000 0.249 136 V C 0.803 176.872 176.094 -0.042 0.000 1.055 136 V CA 2.727 64.987 62.300 -0.068 0.000 1.065 136 V CB -0.132 31.652 31.823 -0.064 0.000 0.681 136 V HN -0.064 7.968 8.190 -0.202 0.037 0.462 137 E N -0.173 119.992 120.200 -0.059 0.000 2.158 137 E HA -0.232 4.103 4.350 -0.026 0.000 0.191 137 E C 2.653 179.248 176.600 -0.009 0.000 0.982 137 E CA 3.197 59.577 56.400 -0.033 0.000 0.823 137 E CB -0.190 29.488 29.700 -0.036 0.000 0.766 137 E HN -0.201 7.965 8.360 -0.097 0.135 0.468 138 V N 0.912 120.820 119.914 -0.009 0.000 2.307 138 V HA -0.380 3.756 4.120 0.027 0.000 0.245 138 V C 1.896 178.035 176.094 0.075 0.000 1.045 138 V CA 4.439 66.762 62.300 0.039 0.000 1.024 138 V CB -0.299 31.579 31.823 0.091 0.000 0.651 138 V HN 0.087 8.244 8.190 -0.056 0.000 0.449 139 D N -0.816 119.645 120.400 0.101 0.000 2.104 139 D HA -0.317 4.423 4.640 0.167 0.000 0.194 139 D C 2.068 178.401 176.300 0.056 0.000 0.994 139 D CA 3.616 57.690 54.000 0.124 0.000 0.830 139 D CB -0.114 40.772 40.800 0.144 0.000 0.959 139 D HN -0.185 8.239 8.370 0.091 0.000 0.452 140 K N -1.220 119.188 120.400 0.014 0.000 2.147 140 K HA -0.253 4.043 4.320 -0.040 0.000 0.205 140 K C 2.145 178.702 176.600 -0.073 0.000 1.049 140 K CA 2.708 58.975 56.287 -0.034 0.000 0.936 140 K CB -0.122 32.356 32.500 -0.037 0.000 0.722 140 K HN 0.015 8.154 8.250 0.013 0.119 0.446 141 A N -2.213 120.591 122.820 -0.027 0.000 1.929 141 A HA -0.164 4.102 4.320 -0.090 0.000 0.216 141 A C 2.168 179.763 177.584 0.018 0.000 1.176 141 A CA 2.678 54.709 52.037 -0.010 0.000 0.628 141 A CB -0.359 18.691 19.000 0.082 0.000 0.816 141 A HN -0.173 7.781 8.150 0.004 0.198 0.444 142 V N -3.860 116.089 119.914 0.059 0.000 2.548 142 V HA -0.381 3.894 4.120 0.258 0.000 0.249 142 V C 1.300 177.368 176.094 -0.044 0.000 1.055 142 V CA 3.099 65.468 62.300 0.116 0.000 1.065 142 V CB -0.642 31.284 31.823 0.171 0.000 0.681 142 V HN -0.292 7.930 8.190 0.053 0.000 0.462 143 E N 0.935 121.085 120.200 -0.084 0.000 2.130 143 E HA -0.418 3.867 4.350 -0.107 0.000 0.196 143 E C 1.787 178.291 176.600 -0.160 0.000 0.998 143 E CA 3.194 59.528 56.400 -0.110 0.000 0.806 143 E CB -0.804 28.855 29.700 -0.068 0.000 0.738 143 E HN 0.112 8.445 8.360 -0.045 0.000 0.459 144 M N -2.141 117.301 119.600 -0.264 0.000 2.229 144 M HA -0.203 4.118 4.480 -0.265 0.000 0.264 144 M C 2.195 178.450 176.300 -0.076 0.000 1.063 144 M CA 3.163 58.244 55.300 -0.365 0.000 1.114 144 M CB -0.380 31.565 32.600 -1.092 0.000 1.387 144 M HN -0.534 7.560 8.290 -0.306 0.013 0.420 145 A N -0.172 122.696 122.820 0.080 0.000 1.930 145 A HA -0.157 4.317 4.320 0.256 0.000 0.215 145 A C 2.002 179.569 177.584 -0.028 0.000 1.176 145 A CA 2.719 54.875 52.037 0.198 0.000 0.632 145 A CB -0.731 18.540 19.000 0.452 0.000 0.819 145 A HN -0.251 7.762 8.150 0.013 0.145 0.445 146 L N -1.809 119.251 121.223 -0.272 0.000 2.012 146 L HA -0.492 3.567 4.340 -0.468 0.000 0.210 146 L C 2.133 179.043 176.870 0.067 0.000 1.073 146 L CA 3.019 57.680 54.840 -0.299 0.000 0.748 146 L CB -0.692 41.116 42.059 -0.418 0.000 0.891 146 L HN -0.190 7.861 8.230 -0.297 0.000 0.431 147 Q N -1.337 118.453 119.800 -0.017 0.000 2.096 147 Q HA -0.498 3.854 4.340 0.019 0.000 0.204 147 Q C 2.332 178.308 176.000 -0.039 0.000 0.982 147 Q CA 3.266 59.062 55.803 -0.012 0.000 0.850 147 Q CB -0.084 28.625 28.738 -0.050 0.000 0.901 147 Q HN -0.241 7.985 8.270 -0.073 0.000 0.422 148 A N -1.606 121.143 122.820 -0.119 0.000 1.917 148 A HA -0.289 3.905 4.320 -0.211 0.000 0.219 148 A C 1.906 179.327 177.584 -0.271 0.000 1.182 148 A CA 3.255 55.129 52.037 -0.270 0.000 0.633 148 A CB -0.824 17.906 19.000 -0.449 0.000 0.819 148 A HN -0.526 7.559 8.150 -0.109 0.000 0.448 149 W N -2.989 118.304 121.300 -0.011 0.000 2.418 149 W HA -0.279 4.361 4.660 -0.032 0.000 0.292 149 W C 2.124 178.587 176.519 -0.093 0.000 1.213 149 W CA 2.152 59.489 57.345 -0.013 0.000 1.283 149 W CB 0.057 29.581 29.460 0.107 0.000 1.119 149 W HN -0.739 7.446 8.180 0.007 0.000 0.542 150 S N -2.100 113.682 115.700 0.136 0.000 2.547 150 S HA -0.082 4.480 4.470 -0.082 -0.141 0.235 150 S C 1.138 175.717 174.600 -0.035 0.000 0.980 150 S CA 2.404 60.599 58.200 -0.008 0.000 0.941 150 S CB -0.484 62.715 63.200 -0.002 0.000 0.763 150 S HN -0.177 8.265 8.310 0.220 0.000 0.532 151 S N 0.081 115.750 115.700 -0.051 0.000 2.456 151 S HA 0.020 4.448 4.470 -0.070 0.000 0.224 151 S C 0.492 175.022 174.600 -0.117 0.000 1.035 151 S CA 1.967 60.108 58.200 -0.099 0.000 0.940 151 S CB 0.492 63.594 63.200 -0.165 0.000 0.799 151 S HN -0.152 7.960 8.310 -0.043 0.173 0.508 152 A N -0.050 122.719 122.820 -0.085 0.000 2.072 152 A HA 0.047 4.313 4.320 -0.091 0.000 0.216 152 A C -0.640 176.956 177.584 0.019 0.000 1.156 152 A CA 1.513 53.528 52.037 -0.037 0.000 0.701 152 A CB 0.856 19.879 19.000 0.038 0.000 0.816 152 A HN -0.605 7.413 8.150 -0.055 0.099 0.458 153 V N -7.218 112.698 119.914 0.004 0.000 3.178 153 V HA 0.437 4.560 4.120 0.006 0.000 0.302 153 V C -2.666 173.383 176.094 -0.076 0.000 1.262 153 V CA -3.899 58.392 62.300 -0.015 0.000 1.030 153 V CB 1.326 33.153 31.823 0.007 0.000 1.074 153 V HN -0.669 7.517 8.190 -0.006 0.000 0.438 154 P HA 0.064 4.433 4.420 -0.086 0.000 0.256 154 P C -1.792 175.412 177.300 -0.160 0.000 1.688 154 P CA 0.162 63.211 63.100 -0.084 0.000 1.162 154 P CB -1.819 29.857 31.700 -0.039 0.000 1.870 155 L N 0.343 121.404 121.223 -0.271 0.000 2.303 155 L HA 0.485 4.707 4.340 -0.339 -0.086 0.256 155 L C -2.054 174.583 176.870 -0.390 0.000 1.034 155 L CA -1.223 53.354 54.840 -0.438 0.000 0.832 155 L CB 3.509 45.041 42.059 -0.878 0.000 1.403 155 L HN -0.295 7.764 8.230 -0.230 0.033 0.419 156 S N -2.049 113.377 115.700 -0.456 0.000 2.550 156 S HA 0.367 4.665 4.470 -0.287 0.000 0.270 156 S C -1.974 172.387 174.600 -0.398 0.000 1.145 156 S CA -0.949 57.050 58.200 -0.336 0.000 0.852 156 S CB 2.205 65.324 63.200 -0.135 0.000 1.119 156 S HN 0.475 8.468 8.310 -0.528 0.000 0.465 157 F N 3.181 123.080 119.950 -0.085 0.000 2.332 157 F HA 0.342 5.003 4.527 -0.036 -0.155 0.368 157 F C -0.185 175.674 175.800 0.098 0.000 1.110 157 F CA -0.957 57.044 58.000 0.000 0.000 1.087 157 F CB 0.877 39.854 39.000 -0.039 0.000 1.235 157 F HN 0.522 8.920 8.300 0.164 0.000 0.470 158 V N 5.324 125.346 119.914 0.180 0.000 2.364 158 V HA 0.165 4.298 4.120 0.023 0.000 0.272 158 V C -0.589 175.443 176.094 -0.104 0.000 1.036 158 V CA -1.298 61.020 62.300 0.029 0.000 0.880 158 V CB 0.979 32.793 31.823 -0.015 0.000 0.991 158 V HN 1.160 9.319 8.190 0.128 0.107 0.460 159 R N 7.890 128.187 120.500 -0.338 0.000 2.347 159 R HA 0.261 4.233 4.340 -0.927 -0.189 0.304 159 R C -0.319 175.791 176.300 -0.317 0.000 1.072 159 R CA -0.634 55.051 56.100 -0.692 0.000 0.980 159 R CB -0.063 29.603 30.300 -1.056 0.000 0.986 159 R HN 0.340 8.473 8.270 -0.228 0.000 0.448 160 I N 1.470 121.898 120.570 -0.237 0.000 2.924 160 I HA 0.325 4.437 4.170 -0.096 0.000 0.316 160 I C -0.875 175.192 176.117 -0.084 0.000 1.014 160 I CA -1.441 59.792 61.300 -0.112 0.000 1.106 160 I CB 1.567 39.533 38.000 -0.056 0.000 1.311 160 I HN 0.199 8.237 8.210 -0.286 0.000 0.502 161 N N -0.655 118.016 118.700 -0.048 0.000 2.193 161 N HA 0.127 4.853 4.740 -0.024 0.000 0.210 161 N C -0.297 175.207 175.510 -0.011 0.000 1.215 161 N CA 0.420 53.455 53.050 -0.027 0.000 0.901 161 N CB 1.020 39.492 38.487 -0.025 0.000 1.060 161 N HN 0.151 8.505 8.380 -0.042 0.000 0.508 162 S N -0.579 115.115 115.700 -0.009 0.000 2.397 162 S HA 0.197 4.669 4.470 0.003 0.000 0.190 162 S C -1.464 173.138 174.600 0.004 0.000 1.100 162 S CA 0.320 58.520 58.200 -0.000 0.000 1.150 162 S CB -0.392 62.808 63.200 -0.001 0.000 1.302 162 S HN -0.539 7.761 8.310 -0.016 0.000 0.417 163 G N 1.482 110.288 108.800 0.010 0.000 2.249 163 G HA2 -0.134 3.836 3.960 0.017 0.000 0.252 163 G HA3 -0.134 3.835 3.960 0.016 0.000 0.252 163 G C -2.067 172.849 174.900 0.027 0.000 1.697 163 G CA -0.094 45.016 45.100 0.017 0.000 0.916 163 G HN -0.506 7.791 8.290 0.011 0.000 0.725 164 E N 4.127 124.346 120.200 0.032 0.000 2.463 164 E HA -0.285 4.092 4.350 0.045 0.000 0.248 164 E C -0.831 175.802 176.600 0.056 0.000 1.106 164 E CA 0.501 56.926 56.400 0.042 0.000 0.946 164 E CB -0.077 29.644 29.700 0.036 0.000 0.971 164 E HN 0.065 8.441 8.360 0.027 0.000 0.478 165 A N 6.603 129.465 122.820 0.069 0.000 2.366 165 A HA -0.165 4.195 4.320 0.067 0.000 0.250 165 A C -0.271 177.375 177.584 0.104 0.000 1.099 165 A CA -0.039 52.048 52.037 0.084 0.000 0.794 165 A CB 1.055 20.123 19.000 0.113 0.000 1.056 165 A HN 0.056 8.247 8.150 0.069 0.000 0.499 166 D N -1.370 119.089 120.400 0.097 0.000 2.097 166 D HA -0.242 4.540 4.640 0.237 0.000 0.195 166 D C 0.524 176.929 176.300 0.175 0.000 0.989 166 D CA 3.751 57.830 54.000 0.132 0.000 0.827 166 D CB 0.778 41.502 40.800 -0.126 0.000 0.966 166 D HN 0.013 8.425 8.370 0.069 0.000 0.456 167 I N -0.801 119.858 120.570 0.148 0.000 2.359 167 I HA 0.140 4.583 4.170 0.166 -0.173 0.284 167 I C -1.764 174.460 176.117 0.178 0.000 1.018 167 I CA -0.804 60.602 61.300 0.177 0.000 1.173 167 I CB 0.787 38.922 38.000 0.224 0.000 1.326 167 I HN -0.194 8.094 8.210 0.130 0.000 0.462 168 M N 7.803 127.483 119.600 0.133 0.000 2.336 168 M HA 0.785 5.562 4.480 0.160 -0.201 0.342 168 M C -1.360 175.006 176.300 0.110 0.000 1.128 168 M CA -1.104 54.274 55.300 0.130 0.000 1.016 168 M CB 3.568 36.231 32.600 0.106 0.000 1.665 168 M HN 0.654 9.391 8.290 0.110 -0.381 0.445 169 I N -2.158 118.484 120.570 0.119 0.000 2.545 169 I HA 1.182 5.617 4.170 0.076 -0.219 0.292 169 I C -1.960 174.221 176.117 0.108 0.000 1.040 169 I CA -2.827 58.539 61.300 0.110 0.000 1.068 169 I CB 2.885 40.977 38.000 0.153 0.000 1.251 169 I HN 0.545 8.837 8.210 0.136 0.000 0.424 170 S N 2.208 117.972 115.700 0.107 0.000 2.588 170 S HA 0.272 4.823 4.470 0.136 0.000 0.269 170 S C -2.399 172.200 174.600 -0.002 0.000 1.157 170 S CA -1.087 57.166 58.200 0.088 0.000 0.824 170 S CB 2.676 65.888 63.200 0.021 0.000 1.126 170 S HN 0.041 8.395 8.310 0.075 0.000 0.464 171 F N -0.680 119.236 119.950 -0.057 0.000 2.444 171 F HA 0.726 5.398 4.527 -0.107 -0.209 0.342 171 F C -0.292 175.430 175.800 -0.131 0.000 1.121 171 F CA -0.795 57.143 58.000 -0.103 0.000 0.997 171 F CB 2.236 41.165 39.000 -0.118 0.000 1.130 171 F HN 0.255 8.709 8.300 0.257 0.000 0.454 172 E N 0.785 120.913 120.200 -0.120 0.000 2.408 172 E HA 0.357 4.712 4.350 0.008 0.000 0.275 172 E C -2.382 174.172 176.600 -0.078 0.000 0.935 172 E CA -2.107 54.242 56.400 -0.086 0.000 0.775 172 E CB 4.949 34.549 29.700 -0.166 0.000 1.277 172 E HN 0.557 8.715 8.360 -0.337 0.000 0.455 173 N N -0.094 118.679 118.700 0.121 0.000 2.448 173 N HA 0.249 5.078 4.740 0.149 0.000 0.279 173 N C -0.075 175.607 175.510 0.287 0.000 1.025 173 N CA -1.015 52.141 53.050 0.177 0.000 0.898 173 N CB 1.359 39.917 38.487 0.118 0.000 1.303 173 N HN 0.208 8.673 8.380 0.142 0.000 0.495 174 G N 2.410 111.441 108.800 0.386 0.000 2.583 174 G HA2 -0.470 3.877 3.960 0.316 0.000 0.292 174 G HA3 -0.470 3.616 3.960 0.211 0.000 0.292 174 G C -1.094 174.015 174.900 0.348 0.000 1.203 174 G CA 0.553 45.845 45.100 0.319 0.000 0.987 174 G HN 0.391 8.950 8.290 0.448 0.000 0.554 175 D N 3.836 124.338 120.400 0.169 0.000 2.455 175 D HA -0.247 4.349 4.640 -0.072 0.000 0.241 175 D C -0.323 176.075 176.300 0.164 0.000 1.138 175 D CA 1.215 55.251 54.000 0.060 0.000 0.877 175 D CB -0.125 40.672 40.800 -0.004 0.000 1.187 175 D HN 0.178 8.624 8.370 0.126 0.000 0.451 176 H N -1.653 117.431 119.070 0.023 0.000 3.192 176 H HA 0.090 4.662 4.556 0.027 0.000 0.247 176 H C -0.325 174.995 175.328 -0.014 0.000 1.203 176 H CA -0.526 55.536 56.048 0.024 0.000 0.973 176 H CB -0.183 29.627 29.762 0.079 0.000 2.500 176 H HN 0.241 8.322 8.280 -0.331 0.000 0.678 177 G N 0.417 109.144 108.800 -0.121 0.000 2.147 177 G HA2 -0.362 3.531 3.960 -0.113 0.000 0.244 177 G HA3 -0.362 3.571 3.960 -0.045 0.000 0.244 177 G C -1.564 173.206 174.900 -0.216 0.000 1.005 177 G CA 0.139 45.167 45.100 -0.121 0.000 0.713 177 G HN 0.047 8.265 8.290 -0.119 0.000 0.515 178 D N -0.883 119.226 120.400 -0.485 0.000 2.375 178 D HA 0.238 4.554 4.640 -0.540 0.000 0.247 178 D C 0.093 175.951 176.300 -0.737 0.000 1.061 178 D CA -0.852 52.738 54.000 -0.684 0.000 0.834 178 D CB 2.239 42.549 40.800 -0.816 0.000 1.247 178 D HN -0.421 7.574 8.370 -0.625 0.000 0.489 179 S N 2.152 117.409 115.700 -0.737 0.000 2.528 179 S HA -0.185 4.095 4.470 -0.317 0.000 0.244 179 S C -0.822 173.526 174.600 -0.421 0.000 0.982 179 S CA 2.188 60.101 58.200 -0.478 0.000 0.953 179 S CB 0.154 63.171 63.200 -0.305 0.000 0.754 179 S HN 0.482 8.408 8.310 -0.640 0.000 0.529 180 Y N -3.379 116.746 120.300 -0.293 0.000 2.575 180 Y HA 0.503 4.881 4.550 -0.287 0.000 0.326 180 Y C -2.463 173.157 175.900 -0.466 0.000 0.979 180 Y CA -4.673 53.203 58.100 -0.373 0.000 1.286 180 Y CB 0.010 38.184 38.460 -0.477 0.000 1.093 180 Y HN -0.708 6.650 8.280 -1.326 0.126 0.501 181 P HA 0.111 4.416 4.420 -0.298 -0.064 0.289 181 P C -1.901 175.270 177.300 -0.215 0.000 1.299 181 P CA -0.946 62.034 63.100 -0.201 0.000 0.766 181 P CB 1.524 33.185 31.700 -0.065 0.000 1.226 182 F N -1.855 118.234 119.950 0.231 0.000 2.370 182 F HA 0.018 4.633 4.527 0.147 0.000 0.319 182 F C 0.874 176.734 175.800 0.100 0.000 1.129 182 F CA 0.524 58.621 58.000 0.162 0.000 1.109 182 F CB 1.094 40.192 39.000 0.164 0.000 1.262 182 F HN -0.455 7.904 8.300 0.343 0.147 0.534 183 D N -1.232 119.346 120.400 0.297 0.000 2.500 183 D HA 0.114 4.830 4.640 0.126 0.000 0.217 183 D C 0.735 177.120 176.300 0.142 0.000 1.159 183 D CA -1.535 52.561 54.000 0.160 0.000 0.828 183 D CB 1.551 42.414 40.800 0.105 0.000 1.039 183 D HN 0.123 8.870 8.370 0.420 -0.125 0.512 184 G N 1.952 110.856 108.800 0.173 0.000 2.503 184 G HA2 -0.280 3.764 3.960 0.139 0.000 0.235 184 G HA3 -0.280 3.745 3.960 0.109 0.000 0.235 184 G C -2.206 172.760 174.900 0.109 0.000 1.179 184 G CA -0.380 44.798 45.100 0.130 0.000 0.944 184 G HN -0.764 7.795 8.290 0.244 -0.122 0.580 185 P HA 0.018 4.506 4.420 0.113 0.000 0.242 185 P C -1.078 176.289 177.300 0.112 0.000 1.197 185 P CA 0.565 63.724 63.100 0.098 0.000 0.765 185 P CB 0.307 32.054 31.700 0.079 0.000 0.936 186 R N -3.928 116.615 120.500 0.072 0.000 3.132 186 R HA 0.054 4.425 4.340 0.051 0.000 0.257 186 R C -0.553 175.732 176.300 -0.026 0.000 1.203 186 R CA -0.713 55.412 56.100 0.042 0.000 1.008 186 R CB 2.179 32.523 30.300 0.073 0.000 1.378 186 R HN -0.814 7.435 8.270 0.067 0.061 0.448 187 G N -1.252 107.526 108.800 -0.037 0.000 2.557 187 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.292 187 G HA3 -0.390 3.702 3.960 0.007 -0.128 0.292 187 G C -0.566 174.295 174.900 -0.065 0.000 1.162 187 G CA 0.628 45.715 45.100 -0.022 0.000 0.964 187 G HN -0.080 8.202 8.290 -0.014 0.000 0.541 188 T N 6.944 121.501 114.554 0.005 0.000 2.759 188 T HA -0.189 4.189 4.350 0.046 0.000 0.273 188 T C 0.356 175.087 174.700 0.053 0.000 0.938 188 T CA 2.425 64.563 62.100 0.064 0.000 1.197 188 T CB -0.921 68.032 68.868 0.142 0.000 0.887 188 T HN 0.046 8.797 8.240 0.034 -0.490 0.540 189 L N 4.624 125.795 121.223 -0.087 0.000 2.068 189 L HA 0.023 4.454 4.340 -0.288 -0.264 0.204 189 L C -0.211 176.848 176.870 0.315 0.000 1.076 189 L CA 1.554 56.310 54.840 -0.140 0.000 0.753 189 L CB 0.858 42.619 42.059 -0.497 0.000 0.910 189 L HN -0.399 7.779 8.230 -0.087 0.000 0.439 190 A N -6.146 116.828 122.820 0.257 0.000 2.459 190 A HA 0.417 4.972 4.320 0.181 -0.126 0.296 190 A C -1.741 175.919 177.584 0.126 0.000 1.039 190 A CA -0.973 51.173 52.037 0.182 0.000 0.698 190 A CB 2.694 21.792 19.000 0.163 0.000 1.261 190 A HN -0.715 7.524 8.150 0.148 0.000 0.405 191 H N 3.322 122.411 119.070 0.031 0.000 2.658 191 H HA 0.356 4.986 4.556 -0.090 -0.128 0.337 191 H C -1.806 173.392 175.328 -0.217 0.000 1.009 191 H CA -1.251 54.742 56.048 -0.090 0.000 1.231 191 H CB 2.388 32.078 29.762 -0.121 0.000 1.508 191 H HN 0.542 8.841 8.280 0.030 0.000 0.517 192 A N 5.752 128.217 122.820 -0.591 0.000 2.264 192 A HA 0.082 4.008 4.320 -0.657 0.000 0.304 192 A C -1.483 175.794 177.584 -0.511 0.000 1.100 192 A CA -1.758 49.954 52.037 -0.540 0.000 0.839 192 A CB 1.533 20.412 19.000 -0.202 0.000 1.121 192 A HN 0.579 8.960 8.150 -0.282 -0.400 0.496 193 F N 0.617 120.332 119.950 -0.392 0.000 2.370 193 F HA 0.017 4.469 4.527 -0.125 0.000 0.324 193 F C -0.325 175.415 175.800 -0.099 0.000 1.116 193 F CA -0.053 57.840 58.000 -0.178 0.000 1.123 193 F CB 2.367 41.299 39.000 -0.113 0.000 1.238 193 F HN -0.463 7.762 8.300 -0.124 0.000 0.536 194 A N 1.200 124.050 122.820 0.050 0.000 2.366 194 A HA 0.339 4.867 4.320 0.024 -0.194 0.250 194 A C -1.511 176.133 177.584 0.100 0.000 1.099 194 A CA -2.174 49.890 52.037 0.045 0.000 0.794 194 A CB -0.511 18.477 19.000 -0.019 0.000 1.056 194 A HN 0.265 8.420 8.150 0.009 0.000 0.499 195 P HA -0.138 4.354 4.420 -0.004 -0.075 0.266 195 P C -0.506 176.589 177.300 -0.340 0.000 1.193 195 P CA 0.547 63.485 63.100 -0.270 0.000 0.770 195 P CB 0.353 31.652 31.700 -0.669 0.000 0.836 196 G N 3.159 111.674 108.800 -0.475 0.000 2.725 196 G HA2 0.025 3.782 3.960 -0.339 0.000 0.098 196 G HA3 0.025 3.908 3.960 -0.128 0.000 0.098 196 G C -1.689 173.100 174.900 -0.185 0.000 1.188 196 G CA 0.569 45.493 45.100 -0.294 0.000 1.237 196 G HN -0.117 7.781 8.290 -0.653 0.000 0.596 197 E N -0.950 119.238 120.200 -0.020 0.000 3.952 197 E HA 0.050 4.515 4.350 0.192 0.000 0.223 197 E C 1.077 177.709 176.600 0.054 0.000 1.295 197 E CA 0.294 56.738 56.400 0.074 0.000 1.670 197 E CB 1.177 30.895 29.700 0.030 0.000 1.588 197 E HN 0.149 8.482 8.360 -0.045 0.000 0.664 198 G N 0.779 109.566 108.800 -0.021 0.000 2.630 198 G HA2 -0.107 3.839 3.960 -0.023 0.000 0.195 198 G HA3 -0.107 3.809 3.960 -0.073 0.000 0.195 198 G C 0.340 175.154 174.900 -0.143 0.000 1.493 198 G CA 1.025 46.089 45.100 -0.060 0.000 0.890 198 G HN -0.252 8.020 8.290 -0.030 0.000 0.475 199 L N -0.629 120.402 121.223 -0.320 0.000 2.131 199 L HA -0.097 3.979 4.340 -0.440 0.000 0.210 199 L C 1.491 177.860 176.870 -0.835 0.000 1.092 199 L CA 0.432 54.841 54.840 -0.718 0.000 0.759 199 L CB -0.285 41.029 42.059 -1.241 0.000 0.903 199 L HN -0.233 7.831 8.230 -0.277 0.000 0.435 200 G N -3.952 104.588 108.800 -0.434 0.000 2.187 200 G HA2 -0.359 3.860 3.960 0.159 0.000 0.239 200 G HA3 -0.359 3.666 3.960 -0.009 -0.070 0.239 200 G C 0.128 175.102 174.900 0.124 0.000 1.200 200 G CA 0.925 46.008 45.100 -0.030 0.000 0.888 200 G HN -0.457 7.600 8.290 -0.379 0.006 0.482 201 G N 5.846 114.808 108.800 0.270 0.000 2.212 201 G HA2 -0.484 3.729 3.960 0.423 0.000 0.266 201 G HA3 -0.484 3.921 3.960 0.514 -0.138 0.266 201 G C -0.080 174.921 174.900 0.169 0.000 0.978 201 G CA 0.154 45.474 45.100 0.366 0.000 0.632 201 G HN 0.410 8.770 8.290 0.282 0.099 0.537 202 D N 3.155 123.587 120.400 0.054 0.000 2.225 202 D HA 0.423 5.179 4.640 0.007 -0.112 0.248 202 D C -0.897 175.220 176.300 -0.305 0.000 1.096 202 D CA 0.103 54.074 54.000 -0.048 0.000 0.863 202 D CB 0.707 41.515 40.800 0.015 0.000 1.156 202 D HN -0.074 8.117 8.370 0.019 0.190 0.450 203 T N 5.141 119.494 114.554 -0.335 0.000 2.779 203 T HA 0.261 4.173 4.350 -0.731 0.000 0.280 203 T C -1.467 172.869 174.700 -0.607 0.000 0.987 203 T CA -0.140 61.596 62.100 -0.605 0.000 0.966 203 T CB 1.707 70.206 68.868 -0.616 0.000 0.933 203 T HN 0.269 8.410 8.240 -0.165 0.000 0.442 204 H N 6.898 125.555 119.070 -0.687 0.000 2.505 204 H HA 0.598 5.053 4.556 -0.449 -0.168 0.338 204 H C -1.098 173.852 175.328 -0.630 0.000 1.057 204 H CA -2.196 53.566 56.048 -0.476 0.000 1.202 204 H CB 2.634 32.366 29.762 -0.050 0.000 1.466 204 H HN 0.367 8.144 8.280 -0.838 0.000 0.499 205 F N 2.371 122.031 119.950 -0.484 0.000 2.492 205 F HA 0.294 4.573 4.527 -0.414 0.000 0.327 205 F C -1.154 174.060 175.800 -0.976 0.000 1.079 205 F CA -1.343 56.157 58.000 -0.834 0.000 0.967 205 F CB 2.614 40.504 39.000 -1.850 0.000 1.169 205 F HN 0.774 8.740 8.300 -0.556 0.000 0.472 206 D N 1.355 121.496 120.400 -0.432 0.000 2.343 206 D HA 0.143 4.081 4.640 -1.403 -0.140 0.255 206 D C 0.161 176.560 176.300 0.165 0.000 1.187 206 D CA -0.123 53.567 54.000 -0.517 0.000 0.875 206 D CB 1.203 41.911 40.800 -0.153 0.000 1.136 206 D HN -0.176 8.243 8.370 0.082 0.000 0.469 207 N N 7.279 126.014 118.700 0.058 0.000 2.398 207 N HA -0.053 4.942 4.740 0.425 0.000 0.188 207 N C 0.560 176.185 175.510 0.191 0.000 1.122 207 N CA 0.993 54.187 53.050 0.240 0.000 0.866 207 N CB 0.477 39.063 38.487 0.166 0.000 0.970 207 N HN 0.271 8.521 8.380 -0.217 0.000 0.462 208 A N -1.043 121.867 122.820 0.150 0.000 2.275 208 A HA 0.136 4.529 4.320 0.121 0.000 0.212 208 A C -1.472 176.195 177.584 0.138 0.000 1.201 208 A CA 0.588 52.705 52.037 0.134 0.000 0.843 208 A CB 0.394 19.469 19.000 0.125 0.000 0.873 208 A HN 0.161 8.705 8.150 0.104 -0.332 0.492 209 E N -3.795 116.512 120.200 0.178 0.000 2.390 209 E HA 0.242 4.657 4.350 0.109 0.000 0.242 209 E C -1.735 174.924 176.600 0.098 0.000 0.907 209 E CA -1.623 54.862 56.400 0.141 0.000 0.884 209 E CB 1.963 31.764 29.700 0.169 0.000 1.788 209 E HN -0.809 7.640 8.360 0.252 0.062 0.427 210 K N -0.056 120.300 120.400 -0.073 0.000 2.507 210 K HA 0.366 4.700 4.320 0.023 0.000 0.252 210 K C -1.176 175.142 176.600 -0.469 0.000 0.943 210 K CA -1.158 55.020 56.287 -0.182 0.000 0.808 210 K CB 2.198 34.597 32.500 -0.168 0.000 1.142 210 K HN 0.187 8.438 8.250 0.002 0.000 0.426 211 W N 3.619 124.974 121.300 0.092 0.000 2.509 211 W HA 0.348 5.244 4.660 0.159 -0.140 0.351 211 W C -0.106 176.431 176.519 0.030 0.000 1.107 211 W CA -0.424 56.982 57.345 0.103 0.000 1.264 211 W CB 2.119 31.659 29.460 0.133 0.000 1.312 211 W HN 0.627 8.934 8.180 0.211 0.000 0.608 212 T N -3.820 110.880 114.554 0.243 0.000 2.669 212 T HA 0.271 4.716 4.350 0.159 0.000 0.302 212 T C -1.089 173.731 174.700 0.200 0.000 1.659 212 T CA -1.162 61.035 62.100 0.163 0.000 0.979 212 T CB 1.687 70.596 68.868 0.068 0.000 1.895 212 T HN 0.422 8.855 8.240 0.321 0.000 0.466 213 M N 0.632 120.328 119.600 0.160 0.000 2.475 213 M HA 0.253 4.868 4.480 0.226 0.000 0.261 213 M C -1.239 175.176 176.300 0.191 0.000 1.177 213 M CA -0.197 55.212 55.300 0.181 0.000 0.979 213 M CB -0.982 31.698 32.600 0.133 0.000 1.482 213 M HN 0.326 8.688 8.290 0.120 0.000 0.484 214 G N -1.922 106.986 108.800 0.180 0.000 2.727 214 G HA2 0.277 4.364 3.960 0.212 0.000 0.289 214 G HA3 0.277 4.304 3.960 0.113 0.000 0.289 214 G C -0.783 174.230 174.900 0.188 0.000 1.418 214 G CA -0.485 44.719 45.100 0.173 0.000 0.818 214 G HN -0.618 7.686 8.290 0.164 0.084 0.486 215 T N -1.733 112.903 114.554 0.137 0.000 2.867 215 T HA -0.158 4.381 4.350 0.316 0.000 0.268 215 T C 1.601 176.319 174.700 0.030 0.000 1.057 215 T CA 2.685 64.848 62.100 0.104 0.000 1.136 215 T CB 0.301 69.102 68.868 -0.112 0.000 0.874 215 T HN 0.185 8.480 8.240 0.092 0.000 0.466 216 N N 1.918 120.593 118.700 -0.042 0.000 2.004 216 N HA -0.187 4.488 4.740 -0.108 0.000 0.196 216 N C 1.015 176.354 175.510 -0.285 0.000 1.064 216 N CA 1.465 54.442 53.050 -0.121 0.000 0.855 216 N CB -0.311 38.117 38.487 -0.099 0.000 1.056 216 N HN -0.011 8.358 8.380 -0.019 0.000 0.423 217 G N -3.379 105.222 108.800 -0.331 0.000 2.489 217 G HA2 0.008 3.316 3.960 -1.097 0.000 0.271 217 G HA3 0.008 3.731 3.960 -0.479 -0.050 0.271 217 G C -1.098 173.397 174.900 -0.674 0.000 1.427 217 G CA -0.630 44.068 45.100 -0.671 0.000 1.057 217 G HN -0.570 7.607 8.290 -0.189 0.000 0.532 218 F N -3.382 116.386 119.950 -0.303 0.000 2.404 218 F HA 0.041 4.340 4.527 -0.381 0.000 0.358 218 F C -0.091 175.723 175.800 0.023 0.000 1.120 218 F CA -2.049 55.704 58.000 -0.413 0.000 1.144 218 F CB -0.129 38.231 39.000 -1.067 0.000 1.133 218 F HN 0.101 7.733 8.300 -0.921 0.115 0.495 219 N N 5.432 124.372 118.700 0.400 0.000 2.412 219 N HA -0.115 5.012 4.740 0.352 -0.175 0.279 219 N C 0.858 176.644 175.510 0.460 0.000 1.287 219 N CA 1.228 54.523 53.050 0.408 0.000 0.948 219 N CB -0.031 38.656 38.487 0.333 0.000 1.255 219 N HN 0.418 9.154 8.380 0.592 0.000 0.485 220 L N 6.912 128.424 121.223 0.482 0.000 2.042 220 L HA -0.398 4.301 4.340 0.598 0.000 0.210 220 L C 0.650 177.768 176.870 0.413 0.000 1.076 220 L CA 3.877 58.991 54.840 0.456 0.000 0.749 220 L CB 0.092 42.329 42.059 0.296 0.000 0.893 220 L HN -0.438 8.061 8.230 0.449 0.000 0.432 221 F N -2.858 117.225 119.950 0.221 0.000 2.043 221 F HA -0.381 4.387 4.527 0.197 -0.123 0.297 221 F C 1.337 177.295 175.800 0.263 0.000 1.121 221 F CA 3.046 61.173 58.000 0.212 0.000 1.199 221 F CB -1.003 38.104 39.000 0.179 0.000 0.968 221 F HN 0.479 9.073 8.300 0.491 0.000 0.478 222 T N 0.460 115.050 114.554 0.060 0.000 2.759 222 T HA -0.376 3.825 4.350 -0.249 0.000 0.269 222 T C 1.791 176.601 174.700 0.183 0.000 1.042 222 T CA 4.587 66.638 62.100 -0.081 0.000 1.140 222 T CB -0.305 68.404 68.868 -0.265 0.000 0.864 222 T HN -0.306 8.009 8.240 0.125 0.000 0.455 223 V N 1.550 121.669 119.914 0.343 0.000 2.358 223 V HA -0.470 3.830 4.120 0.300 0.000 0.246 223 V C 1.196 177.485 176.094 0.326 0.000 1.047 223 V CA 4.157 66.669 62.300 0.353 0.000 1.035 223 V CB -0.395 31.705 31.823 0.462 0.000 0.658 223 V HN 0.016 8.441 8.190 0.391 0.000 0.452 224 A N -0.850 122.192 122.820 0.370 0.000 1.873 224 A HA -0.310 4.175 4.320 0.275 0.000 0.215 224 A C 1.714 179.594 177.584 0.493 0.000 1.186 224 A CA 3.328 55.586 52.037 0.368 0.000 0.616 224 A CB -0.969 18.282 19.000 0.419 0.000 0.823 224 A HN 0.392 8.593 8.150 0.386 0.180 0.442 225 A N -2.196 120.942 122.820 0.529 0.000 1.908 225 A HA -0.443 4.368 4.320 0.818 0.000 0.218 225 A C 1.178 179.174 177.584 0.687 0.000 1.181 225 A CA 3.212 55.596 52.037 0.578 0.000 0.627 225 A CB -0.971 18.166 19.000 0.228 0.000 0.818 225 A HN -0.384 8.035 8.150 0.449 0.000 0.445 226 H N -0.301 118.986 119.070 0.362 0.000 2.267 226 H HA -0.388 4.352 4.556 0.306 0.000 0.297 226 H C 2.292 177.722 175.328 0.169 0.000 1.080 226 H CA 2.892 59.100 56.048 0.268 0.000 1.278 226 H CB 0.240 30.126 29.762 0.207 0.000 1.365 226 H HN -0.317 8.245 8.280 0.470 0.000 0.489 227 E N -1.898 118.512 120.200 0.350 0.000 2.153 227 E HA -0.348 4.215 4.350 0.354 0.000 0.194 227 E C 2.468 179.095 176.600 0.045 0.000 0.988 227 E CA 2.902 59.403 56.400 0.168 0.000 0.811 227 E CB -0.352 29.310 29.700 -0.064 0.000 0.746 227 E HN -0.694 7.829 8.360 0.271 0.000 0.466 228 F N -0.516 119.543 119.950 0.182 0.000 2.126 228 F HA -0.276 4.245 4.527 -0.010 0.000 0.299 228 F C 2.511 178.229 175.800 -0.136 0.000 1.096 228 F CA 3.606 61.631 58.000 0.042 0.000 1.255 228 F CB -0.584 38.458 39.000 0.070 0.000 0.997 228 F HN 0.413 8.871 8.300 0.264 0.000 0.479 229 G N -3.312 105.534 108.800 0.076 0.000 2.507 229 G HA2 -0.428 2.862 3.960 -1.116 0.000 0.221 229 G HA3 -0.428 3.633 3.960 0.063 -0.063 0.221 229 G C 0.920 175.695 174.900 -0.208 0.000 1.119 229 G CA 2.341 47.262 45.100 -0.297 0.000 0.751 229 G HN -0.065 8.465 8.290 0.527 0.076 0.574 230 H N 1.105 120.166 119.070 -0.015 0.000 2.448 230 H HA 0.209 4.899 4.556 -0.086 -0.185 0.292 230 H C 2.040 177.368 175.328 0.000 0.000 1.035 230 H CA 1.983 58.000 56.048 -0.051 0.000 1.349 230 H CB 0.178 29.894 29.762 -0.077 0.000 1.425 230 H HN -0.505 7.643 8.280 0.057 0.167 0.539 231 A N -0.035 122.901 122.820 0.192 0.000 2.119 231 A HA -0.046 4.586 4.320 0.259 -0.157 0.217 231 A C 1.999 179.856 177.584 0.455 0.000 1.153 231 A CA 2.308 54.514 52.037 0.282 0.000 0.692 231 A CB -0.632 18.530 19.000 0.270 0.000 0.799 231 A HN -0.464 7.682 8.150 0.157 0.099 0.458 232 L N -5.067 116.335 121.223 0.298 0.000 2.027 232 L HA -0.159 4.589 4.340 0.680 0.000 0.206 232 L C 0.962 177.923 176.870 0.152 0.000 1.074 232 L CA 1.990 57.034 54.840 0.341 0.000 0.745 232 L CB 0.414 42.495 42.059 0.036 0.000 0.898 232 L HN -0.718 7.560 8.230 0.123 0.026 0.433 233 G N -6.290 102.534 108.800 0.039 0.000 2.559 233 G HA2 -0.209 3.726 3.960 -0.043 0.000 0.202 233 G HA3 -0.209 3.704 3.960 -0.079 0.000 0.202 233 G C -0.484 174.405 174.900 -0.019 0.000 0.992 233 G CA -0.667 44.413 45.100 -0.033 0.000 0.764 233 G HN -0.972 7.354 8.290 0.060 0.000 0.525 234 L N -0.663 120.550 121.223 -0.016 0.000 2.468 234 L HA 0.257 4.590 4.340 -0.012 0.000 0.254 234 L C -1.417 175.471 176.870 0.030 0.000 1.171 234 L CA 0.006 54.833 54.840 -0.022 0.000 0.809 234 L CB 0.533 42.555 42.059 -0.061 0.000 1.155 234 L HN -0.634 7.572 8.230 -0.039 0.000 0.473 235 A N -0.987 121.830 122.820 -0.005 0.000 2.485 235 A HA 0.256 4.652 4.320 0.126 0.000 0.292 235 A C -1.885 175.689 177.584 -0.017 0.000 1.147 235 A CA -1.380 50.681 52.037 0.039 0.000 0.750 235 A CB 2.499 21.529 19.000 0.051 0.000 1.331 235 A HN 0.138 8.272 8.150 -0.027 0.000 0.419 236 H N -0.350 118.788 119.070 0.113 0.000 3.226 236 H HA -0.113 4.595 4.556 -0.054 -0.185 0.260 236 H C 0.280 175.566 175.328 -0.070 0.000 0.967 236 H CA 1.163 57.220 56.048 0.015 0.000 1.435 236 H CB -0.836 28.969 29.762 0.071 0.000 1.533 236 H HN 0.225 8.654 8.280 0.248 0.000 0.525 237 S N 6.711 122.404 115.700 -0.013 0.000 2.404 237 S HA -0.135 4.318 4.470 -0.029 0.000 0.223 237 S C -0.356 174.151 174.600 -0.156 0.000 1.040 237 S CA 1.380 59.547 58.200 -0.056 0.000 0.957 237 S CB 0.233 63.411 63.200 -0.035 0.000 0.826 237 S HN 0.271 8.553 8.310 -0.047 0.000 0.491 238 T N -3.725 110.605 114.554 -0.374 0.000 6.974 238 T HA -0.349 2.881 4.350 -1.867 0.000 0.287 238 T C -1.774 172.627 174.700 -0.499 0.000 2.146 238 T CA 1.310 62.916 62.100 -0.822 0.000 3.451 238 T CB -0.565 68.020 68.868 -0.472 0.000 1.630 238 T HN -0.092 7.953 8.240 -0.325 0.000 1.173 239 D N 1.723 122.024 120.400 -0.165 0.000 2.488 239 D HA 0.079 4.733 4.640 0.022 0.000 0.238 239 D C 0.690 177.118 176.300 0.213 0.000 1.138 239 D CA -0.981 53.038 54.000 0.032 0.000 0.873 239 D CB 0.595 41.421 40.800 0.043 0.000 1.183 239 D HN -0.340 7.856 8.370 -0.151 0.083 0.458 240 P HA -0.099 4.546 4.420 0.375 0.000 0.236 240 P C -1.239 176.161 177.300 0.167 0.000 1.172 240 P CA 1.395 64.635 63.100 0.233 0.000 0.759 240 P CB 0.355 32.133 31.700 0.131 0.000 0.843 241 S N -7.333 108.465 115.700 0.162 0.000 2.728 241 S HA 0.084 4.603 4.470 0.081 0.000 0.257 241 S C -0.409 174.277 174.600 0.143 0.000 1.060 241 S CA -1.120 57.150 58.200 0.117 0.000 1.126 241 S CB 0.900 64.147 63.200 0.079 0.000 1.099 241 S HN -0.478 7.858 8.310 0.167 0.074 0.617 242 A N 2.634 125.568 122.820 0.190 0.000 2.429 242 A HA -0.141 4.350 4.320 0.118 -0.100 0.242 242 A C -0.174 177.519 177.584 0.183 0.000 1.088 242 A CA 0.828 52.959 52.037 0.157 0.000 0.784 242 A CB 0.555 19.621 19.000 0.110 0.000 1.038 242 A HN -0.369 7.799 8.150 0.227 0.118 0.501 243 L N 1.331 122.632 121.223 0.129 0.000 2.249 243 L HA 0.051 4.503 4.340 0.186 0.000 0.207 243 L C 1.492 178.410 176.870 0.081 0.000 1.090 243 L CA 2.141 57.068 54.840 0.144 0.000 0.802 243 L CB 1.134 43.258 42.059 0.109 0.000 0.947 243 L HN -0.031 8.734 8.230 0.095 -0.478 0.453 244 M N -3.561 115.966 119.600 -0.122 0.000 2.722 244 M HA -0.127 3.384 4.480 -1.615 0.000 0.238 244 M C 0.208 176.430 176.300 -0.131 0.000 1.098 244 M CA -2.113 52.837 55.300 -0.584 0.000 1.062 244 M CB -2.236 30.088 32.600 -0.460 0.000 1.573 244 M HN -0.731 7.823 8.290 -0.039 -0.288 0.531 245 Y N 3.065 123.409 120.300 0.074 0.000 2.910 245 Y HA -0.241 4.396 4.550 0.146 0.000 0.358 245 Y C -1.617 174.499 175.900 0.360 0.000 1.293 245 Y CA -1.421 56.792 58.100 0.189 0.000 1.630 245 Y CB -0.151 38.392 38.460 0.138 0.000 1.178 245 Y HN -0.441 7.894 8.280 0.242 0.090 0.550 246 P HA 0.124 4.827 4.420 0.472 0.000 0.244 246 P C -1.448 176.071 177.300 0.365 0.000 1.769 246 P CA 0.256 63.549 63.100 0.321 0.000 1.102 246 P CB -1.063 30.590 31.700 -0.079 0.000 1.937 247 T N 3.103 117.906 114.554 0.415 0.000 4.053 247 T HA -0.030 4.452 4.350 0.221 0.000 0.310 247 T C -1.227 173.631 174.700 0.263 0.000 0.887 247 T CA 0.784 63.053 62.100 0.281 0.000 0.831 247 T CB 0.892 69.908 68.868 0.246 0.000 1.144 247 T HN -0.222 8.262 8.240 0.473 0.039 0.735 248 Y N 1.010 121.386 120.300 0.126 0.000 2.994 248 Y HA -0.409 4.176 4.550 0.058 0.000 0.168 248 Y C -2.066 173.875 175.900 0.068 0.000 1.648 248 Y CA 0.329 58.475 58.100 0.076 0.000 0.924 248 Y CB -1.876 36.613 38.460 0.048 0.000 1.415 248 Y HN -0.066 8.415 8.280 0.336 0.000 0.391 249 K N 2.390 122.731 120.400 -0.097 0.000 2.276 249 K HA 0.064 4.228 4.320 -0.260 0.000 0.283 249 K C -0.804 175.572 176.600 -0.373 0.000 1.044 249 K CA -0.647 55.502 56.287 -0.230 0.000 0.944 249 K CB 0.796 33.188 32.500 -0.181 0.000 1.012 249 K HN 0.031 8.342 8.250 0.102 0.000 0.472 250 Y N 6.764 126.822 120.300 -0.403 0.000 2.600 250 Y HA -0.035 4.230 4.550 -0.475 0.000 0.351 250 Y C -0.761 174.922 175.900 -0.361 0.000 1.042 250 Y CA -0.320 57.536 58.100 -0.408 0.000 1.333 250 Y CB 0.125 38.373 38.460 -0.354 0.000 1.172 250 Y HN 0.240 8.408 8.280 -0.187 0.000 0.517 251 K N 6.068 126.054 120.400 -0.691 0.000 2.172 251 K HA 0.074 4.104 4.320 -0.483 0.000 0.276 251 K C -0.253 175.849 176.600 -0.830 0.000 1.013 251 K CA -2.013 53.798 56.287 -0.793 0.000 0.913 251 K CB 0.767 32.475 32.500 -1.320 0.000 1.055 251 K HN -0.358 7.369 8.250 -0.872 0.000 0.461 252 N N 3.598 122.022 118.700 -0.460 0.000 2.414 252 N HA -0.084 4.670 4.740 0.023 0.000 0.268 252 N C -0.996 174.420 175.510 -0.157 0.000 1.286 252 N CA -0.721 52.233 53.050 -0.160 0.000 0.896 252 N CB -0.157 38.313 38.487 -0.028 0.000 1.093 252 N HN 0.363 8.533 8.380 -0.350 0.000 0.480 253 P HA 0.017 4.705 4.420 0.446 0.000 0.218 253 P C -1.644 175.966 177.300 0.517 0.000 1.793 253 P CA -0.126 63.209 63.100 0.391 0.000 0.941 253 P CB -1.080 30.860 31.700 0.398 0.000 1.919 254 Y N 0.820 121.344 120.300 0.373 0.000 2.535 254 Y HA 0.045 4.727 4.550 0.219 0.000 0.351 254 Y C -0.266 175.759 175.900 0.208 0.000 1.050 254 Y CA -0.011 58.230 58.100 0.235 0.000 1.168 254 Y CB 0.312 38.853 38.460 0.135 0.000 1.116 254 Y HN -0.249 8.322 8.280 0.598 0.068 0.654 255 G N 1.889 110.830 108.800 0.234 0.000 2.168 255 G HA2 -0.389 3.592 3.960 0.036 0.000 0.263 255 G HA3 -0.389 3.613 3.960 0.070 0.000 0.263 255 G C 0.323 175.212 174.900 -0.018 0.000 0.977 255 G CA 0.560 45.712 45.100 0.087 0.000 0.659 255 G HN 0.144 8.555 8.290 0.201 0.000 0.533 256 F N -1.913 118.027 119.950 -0.016 0.000 2.583 256 F HA -0.340 4.066 4.527 -0.202 0.000 0.297 256 F C -0.277 175.431 175.800 -0.153 0.000 1.131 256 F CA -0.293 57.633 58.000 -0.123 0.000 1.467 256 F CB -0.749 38.216 39.000 -0.057 0.000 1.097 256 F HN -0.473 8.070 8.300 0.532 0.076 0.586 257 H N -5.099 113.589 119.070 -0.638 0.000 1.452 257 H HA -0.442 3.641 4.556 -0.787 0.000 0.090 257 H C -1.414 173.508 175.328 -0.676 0.000 0.987 257 H CA 0.487 56.139 56.048 -0.660 0.000 1.901 257 H CB -1.563 28.007 29.762 -0.320 0.000 2.257 257 H HN -0.135 7.775 8.280 -0.416 0.120 0.961 258 L N 0.306 121.508 121.223 -0.035 0.000 2.375 258 L HA 0.232 4.518 4.340 -0.090 0.000 0.268 258 L C -0.105 176.888 176.870 0.205 0.000 1.058 258 L CA -2.962 51.851 54.840 -0.044 0.000 0.803 258 L CB -0.040 41.880 42.059 -0.230 0.000 1.212 258 L HN 0.003 8.280 8.230 0.078 0.000 0.451 259 P HA -0.098 4.419 4.420 0.162 0.000 0.212 259 P C -0.618 176.757 177.300 0.124 0.000 1.180 259 P CA 1.720 64.907 63.100 0.146 0.000 0.906 259 P CB 0.760 32.530 31.700 0.117 0.000 0.782 260 K N -5.410 115.043 120.400 0.088 0.000 3.080 260 K HA -0.072 4.290 4.320 0.071 0.000 0.258 260 K C 0.681 177.317 176.600 0.060 0.000 2.628 260 K CA 2.011 58.340 56.287 0.071 0.000 1.553 260 K CB -0.089 32.454 32.500 0.070 0.000 2.878 260 K HN -0.483 7.813 8.250 0.076 0.000 0.454 261 D N 0.070 120.509 120.400 0.064 0.000 2.219 261 D HA -0.252 4.423 4.640 0.058 0.000 0.205 261 D C 1.133 177.483 176.300 0.084 0.000 0.970 261 D CA 3.328 57.366 54.000 0.064 0.000 0.851 261 D CB -0.188 40.645 40.800 0.055 0.000 0.943 261 D HN 0.478 8.888 8.370 0.066 0.000 0.488 262 D N -1.817 118.641 120.400 0.097 0.000 2.218 262 D HA -0.255 4.503 4.640 0.198 0.000 0.204 262 D C 1.975 178.407 176.300 0.221 0.000 0.976 262 D CA 3.442 57.545 54.000 0.173 0.000 0.853 262 D CB -0.442 40.438 40.800 0.133 0.000 0.939 262 D HN 0.190 8.592 8.370 0.078 0.014 0.481 263 V N 0.171 120.151 119.914 0.110 0.000 2.283 263 V HA -0.390 3.812 4.120 0.137 0.000 0.243 263 V C 1.313 177.470 176.094 0.105 0.000 1.039 263 V CA 4.796 67.150 62.300 0.091 0.000 1.016 263 V CB -0.005 31.818 31.823 0.001 0.000 0.650 263 V HN 0.185 8.247 8.190 0.069 0.169 0.449 264 K N 0.256 120.704 120.400 0.080 0.000 2.209 264 K HA -0.176 4.379 4.320 0.064 -0.197 0.204 264 K C 2.405 179.055 176.600 0.083 0.000 1.048 264 K CA 2.246 58.575 56.287 0.070 0.000 0.940 264 K CB -1.254 31.277 32.500 0.052 0.000 0.729 264 K HN -0.825 7.467 8.250 0.070 0.000 0.451 265 G N -0.933 107.930 108.800 0.105 0.000 2.434 265 G HA2 -0.213 3.788 3.960 0.068 0.000 0.214 265 G HA3 -0.213 3.814 3.960 0.113 0.000 0.214 265 G C 1.322 176.296 174.900 0.123 0.000 1.202 265 G CA 1.322 46.483 45.100 0.102 0.000 0.788 265 G HN -0.213 8.130 8.290 0.114 0.015 0.539 266 I N 3.117 123.808 120.570 0.201 0.000 2.361 266 I HA -0.541 3.747 4.170 0.195 0.000 0.251 266 I C 1.803 178.061 176.117 0.235 0.000 1.133 266 I CA 2.457 63.902 61.300 0.242 0.000 1.413 266 I CB 0.055 38.267 38.000 0.352 0.000 1.073 266 I HN -0.200 8.170 8.210 0.266 0.000 0.424 267 Q N -0.943 118.958 119.800 0.169 0.000 2.248 267 Q HA -0.386 4.039 4.340 0.141 0.000 0.208 267 Q C 1.945 178.001 176.000 0.094 0.000 0.984 267 Q CA 3.024 58.902 55.803 0.125 0.000 0.875 267 Q CB -0.289 28.500 28.738 0.084 0.000 0.910 267 Q HN -0.160 8.206 8.270 0.159 0.000 0.433 268 A N -3.021 119.841 122.820 0.070 0.000 2.169 268 A HA -0.056 4.278 4.320 0.024 0.000 0.212 268 A C 0.701 178.277 177.584 -0.013 0.000 1.153 268 A CA 1.847 53.900 52.037 0.027 0.000 0.756 268 A CB -0.425 18.587 19.000 0.018 0.000 0.813 268 A HN -0.355 7.675 8.150 0.085 0.170 0.471 269 L N -4.418 116.788 121.223 -0.028 0.000 2.349 269 L HA -0.034 4.199 4.340 -0.179 0.000 0.200 269 L C 1.396 178.065 176.870 -0.334 0.000 1.064 269 L CA 1.731 56.449 54.840 -0.204 0.000 0.821 269 L CB 0.710 42.590 42.059 -0.299 0.000 1.027 269 L HN -0.431 7.650 8.230 0.054 0.182 0.476 270 Y N -4.546 115.773 120.300 0.031 0.000 2.517 270 Y HA -0.167 4.409 4.550 0.043 0.000 0.281 270 Y C 0.539 176.447 175.900 0.013 0.000 1.125 270 Y CA 1.148 59.262 58.100 0.023 0.000 1.283 270 Y CB 0.918 39.373 38.460 -0.007 0.000 1.042 270 Y HN -0.864 7.502 8.280 0.143 0.000 0.547 271 G N -1.451 107.408 108.800 0.099 0.000 2.895 271 G HA2 -0.161 3.824 3.960 0.042 0.000 0.686 271 G HA3 -0.161 3.834 3.960 0.058 0.000 0.686 271 G C -2.291 172.657 174.900 0.080 0.000 1.108 271 G CA -1.163 43.977 45.100 0.068 0.000 0.761 271 G HN -0.836 7.479 8.290 0.096 0.032 0.611 272 P HA 0.000 4.453 4.420 0.054 0.000 0.216 272 P CA 0.000 63.127 63.100 0.046 0.000 0.800 272 P CB 0.000 31.721 31.700 0.035 0.000 0.726