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 3pna_1_B DATA FIRST_RESID 110 DATA SEQUENCE SYVRKVIPKD YKTMAALAKA IEKNVLFSHL DDNERSDIFD AMFPVSFIAG DATA SEQUENCE ETVIQQGDEG DNFYVIDQGE MDVYVNNEWA TSVGEGGSFG ELALIYGTPR DATA SEQUENCE AATVKAKTNV KLWGIDRDSY RRILM 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 110 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 110 S C 0.000 174.626 174.600 0.043 0.000 1.055 110 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 110 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 111 Y N 0.261 120.562 120.300 0.002 0.000 2.602 111 Y HA 0.894 5.439 4.550 -0.008 0.000 0.342 111 Y C -0.048 175.853 175.900 0.002 0.000 1.029 111 Y CA -1.587 56.515 58.100 0.004 0.000 1.080 111 Y CB 1.061 39.526 38.460 0.008 0.000 1.284 111 Y HN 0.880 9.160 8.280 -0.000 0.000 0.485 112 V N -0.400 119.629 119.914 0.193 0.000 3.019 112 V HA 0.745 4.860 4.120 -0.009 0.000 0.317 112 V C -0.378 175.796 176.094 0.134 0.000 1.094 112 V CA -1.495 60.860 62.300 0.091 0.000 1.000 112 V CB 1.754 33.608 31.823 0.051 0.000 1.060 112 V HN 1.111 9.301 8.190 -0.000 0.000 0.443 113 R N 1.332 121.877 120.500 0.075 0.000 2.500 113 R HA 0.577 4.912 4.340 -0.009 0.000 0.275 113 R C -0.548 175.785 176.300 0.054 0.000 1.051 113 R CA -0.768 55.374 56.100 0.070 0.000 1.088 113 R CB 1.002 31.324 30.300 0.037 0.000 1.063 113 R HN 0.742 9.012 8.270 -0.000 0.000 0.511 114 K N 1.374 121.808 120.400 0.057 0.000 2.110 114 K HA 0.308 4.623 4.320 -0.009 0.000 0.263 114 K C -0.604 176.020 176.600 0.039 0.000 0.975 114 K CA -0.905 55.411 56.287 0.048 0.000 0.895 114 K CB 2.075 34.609 32.500 0.057 0.000 1.060 114 K HN 0.581 8.831 8.250 -0.000 0.000 0.448 115 V N 0.726 120.659 119.914 0.032 0.000 2.487 115 V HA 0.585 4.700 4.120 -0.009 0.000 0.298 115 V C -0.505 175.604 176.094 0.025 0.000 1.028 115 V CA -0.804 61.513 62.300 0.028 0.000 0.860 115 V CB 1.052 32.892 31.823 0.028 0.000 0.991 115 V HN 0.605 8.795 8.190 -0.000 0.000 0.427 116 I N 6.984 127.567 120.570 0.022 0.000 2.411 116 I HA 0.463 4.627 4.170 -0.009 0.000 0.284 116 I C -2.265 173.858 176.117 0.010 0.000 1.012 116 I CA -2.008 59.305 61.300 0.023 0.000 1.119 116 I CB 2.651 40.683 38.000 0.054 0.000 1.261 116 I HN 0.508 8.718 8.210 -0.000 0.000 0.448 117 P HA 0.210 4.630 4.420 -0.000 0.000 0.271 117 P C -1.147 176.169 177.300 0.026 0.000 1.216 117 P CA -0.257 62.859 63.100 0.027 0.000 0.776 117 P CB 0.898 32.618 31.700 0.033 0.000 0.881 118 K N 1.494 121.910 120.400 0.027 0.000 2.422 118 K HA 0.282 4.597 4.320 -0.009 0.000 0.251 118 K C -0.184 176.458 176.600 0.072 0.000 0.933 118 K CA -0.798 55.509 56.287 0.034 0.000 0.798 118 K CB 1.520 33.996 32.500 -0.039 0.000 1.238 118 K HN 0.458 8.708 8.250 -0.000 0.000 0.428 119 D N 0.364 120.818 120.400 0.090 0.000 2.393 119 D HA -0.101 4.533 4.640 -0.009 0.000 0.246 119 D C 1.019 177.412 176.300 0.155 0.000 1.275 119 D CA -0.063 54.011 54.000 0.124 0.000 0.979 119 D CB 0.229 41.102 40.800 0.121 0.000 1.101 119 D HN 0.563 8.933 8.370 -0.000 0.000 0.505 120 Y N 0.095 120.441 120.300 0.077 0.000 2.097 120 Y HA -0.189 4.355 4.550 -0.010 0.000 0.282 120 Y C 2.144 178.103 175.900 0.098 0.000 1.152 120 Y CA 2.045 60.195 58.100 0.083 0.000 1.136 120 Y CB 0.031 38.528 38.460 0.062 0.000 0.975 120 Y HN 0.274 8.554 8.280 -0.000 0.000 0.498 121 K N -0.867 119.691 120.400 0.263 0.000 2.097 121 K HA -0.128 4.186 4.320 -0.009 0.000 0.206 121 K C 1.974 178.645 176.600 0.118 0.000 1.049 121 K CA 1.793 58.192 56.287 0.187 0.000 0.933 121 K CB -0.273 32.350 32.500 0.204 0.000 0.717 121 K HN 0.318 8.568 8.250 -0.000 0.000 0.442 122 T N 1.497 116.134 114.554 0.138 0.000 2.737 122 T HA -0.099 4.246 4.350 -0.009 0.000 0.265 122 T C 1.886 176.655 174.700 0.115 0.000 1.038 122 T CA 1.191 63.414 62.100 0.204 0.000 1.144 122 T CB -0.085 68.896 68.868 0.188 0.000 0.866 122 T HN 0.156 8.396 8.240 -0.000 0.000 0.434 123 M N 0.988 120.608 119.600 0.034 0.000 2.080 123 M HA -0.098 4.377 4.480 -0.009 0.000 0.260 123 M C 2.821 179.146 176.300 0.042 0.000 1.068 123 M CA 1.729 57.085 55.300 0.093 0.000 1.109 123 M CB -0.494 32.198 32.600 0.153 0.000 1.342 123 M HN 0.323 8.614 8.290 -0.000 0.000 0.405 124 A N 0.276 123.007 122.820 -0.149 0.000 1.902 124 A HA -0.073 4.241 4.320 -0.009 0.000 0.217 124 A C 2.354 179.933 177.584 -0.009 0.000 1.181 124 A CA 1.978 53.918 52.037 -0.162 0.000 0.623 124 A CB -0.980 17.846 19.000 -0.290 0.000 0.818 124 A HN 0.513 8.663 8.150 -0.000 0.000 0.443 125 A N -0.669 122.199 122.820 0.081 0.000 1.902 125 A HA -0.011 4.304 4.320 -0.009 0.000 0.217 125 A C 2.132 179.770 177.584 0.089 0.000 1.181 125 A CA 1.731 53.891 52.037 0.206 0.000 0.623 125 A CB -0.567 18.684 19.000 0.418 0.000 0.818 125 A HN 0.698 8.848 8.150 -0.000 0.000 0.443 126 L N -0.349 120.734 121.223 -0.232 0.000 2.093 126 L HA 0.040 4.374 4.340 -0.009 0.000 0.208 126 L C 2.614 179.335 176.870 -0.250 0.000 1.085 126 L CA 2.025 56.378 54.840 -0.812 0.000 0.755 126 L CB -0.802 40.568 42.059 -1.147 0.000 0.904 126 L HN 0.322 8.552 8.230 -0.000 0.000 0.435 127 A N -0.382 122.448 122.820 0.016 0.000 1.902 127 A HA -0.275 4.039 4.320 -0.009 0.000 0.217 127 A C 2.463 180.029 177.584 -0.031 0.000 1.181 127 A CA 2.017 54.050 52.037 -0.006 0.000 0.623 127 A CB -0.643 18.307 19.000 -0.084 0.000 0.818 127 A HN 0.522 8.672 8.150 -0.000 0.000 0.443 128 K N -0.344 120.050 120.400 -0.011 0.000 2.057 128 K HA -0.065 4.249 4.320 -0.009 0.000 0.207 128 K C 2.121 178.744 176.600 0.038 0.000 1.049 128 K CA 1.221 57.521 56.287 0.021 0.000 0.931 128 K CB -0.324 32.207 32.500 0.052 0.000 0.714 128 K HN 0.355 8.605 8.250 -0.000 0.000 0.440 129 A N 1.286 124.124 122.820 0.030 0.000 1.898 129 A HA -0.093 4.222 4.320 -0.009 0.000 0.216 129 A C 2.075 179.698 177.584 0.065 0.000 1.181 129 A CA 1.291 53.368 52.037 0.066 0.000 0.620 129 A CB -0.499 18.555 19.000 0.090 0.000 0.819 129 A HN 0.339 8.489 8.150 -0.000 0.000 0.442 130 I N -0.471 120.120 120.570 0.034 0.000 2.226 130 I HA -0.220 3.944 4.170 -0.009 0.000 0.245 130 I C 2.608 178.807 176.117 0.136 0.000 1.100 130 I CA 1.484 62.883 61.300 0.165 0.000 1.374 130 I CB -0.266 37.786 38.000 0.086 0.000 1.057 130 I HN 0.409 8.619 8.210 -0.000 0.000 0.413 131 E N 2.326 122.560 120.200 0.057 0.000 2.118 131 E HA -0.263 4.081 4.350 -0.009 0.000 0.195 131 E C 1.847 178.474 176.600 0.044 0.000 0.992 131 E CA 1.636 58.057 56.400 0.035 0.000 0.804 131 E CB 0.022 29.726 29.700 0.007 0.000 0.741 131 E HN 0.629 8.989 8.360 -0.000 0.000 0.458 132 K N 0.011 120.442 120.400 0.051 0.000 2.404 132 K HA 0.072 4.386 4.320 -0.009 0.000 0.194 132 K C 0.444 177.066 176.600 0.036 0.000 1.023 132 K CA -0.210 56.102 56.287 0.042 0.000 1.094 132 K CB -0.144 32.383 32.500 0.044 0.000 0.841 132 K HN -0.150 8.100 8.250 -0.000 0.000 0.523 133 N N 1.211 119.936 118.700 0.042 0.000 2.430 133 N HA -0.036 4.698 4.740 -0.009 0.000 0.265 133 N C 0.852 176.334 175.510 -0.047 0.000 1.100 133 N CA -0.226 52.803 53.050 -0.035 0.000 0.961 133 N CB 1.599 40.009 38.487 -0.128 0.000 1.075 133 N HN 0.041 8.421 8.380 -0.000 0.000 0.478 134 V N 5.374 125.261 119.914 -0.045 0.000 2.490 134 V HA -0.174 3.940 4.120 -0.009 0.000 0.250 134 V C 1.604 177.690 176.094 -0.013 0.000 1.061 134 V CA 1.736 64.035 62.300 -0.001 0.000 1.064 134 V CB -0.526 31.303 31.823 0.011 0.000 0.670 134 V HN 0.744 8.934 8.190 -0.000 0.000 0.461 135 L N -1.033 120.099 121.223 -0.152 0.000 2.275 135 L HA -0.027 4.307 4.340 -0.009 0.000 0.215 135 L C 1.895 178.761 176.870 -0.007 0.000 1.119 135 L CA 1.054 55.800 54.840 -0.157 0.000 0.790 135 L CB -0.457 41.427 42.059 -0.291 0.000 0.919 135 L HN 0.343 8.573 8.230 -0.000 0.000 0.443 136 F N -1.054 118.933 119.950 0.062 0.000 2.695 136 F HA 0.072 4.592 4.527 -0.011 0.000 0.303 136 F C 2.496 178.311 175.800 0.026 0.000 1.091 136 F CA -0.048 57.971 58.000 0.032 0.000 1.300 136 F CB -0.929 38.084 39.000 0.021 0.000 1.071 136 F HN 0.047 8.347 8.300 -0.000 0.000 0.578 137 S N -1.156 114.661 115.700 0.195 0.000 2.447 137 S HA -0.131 4.333 4.470 -0.009 0.000 0.233 137 S C 1.278 175.843 174.600 -0.058 0.000 1.006 137 S CA 1.172 59.421 58.200 0.082 0.000 0.957 137 S CB -0.662 62.594 63.200 0.093 0.000 0.773 137 S HN 0.500 8.810 8.310 -0.000 0.000 0.507 138 H N 0.242 119.342 119.070 0.050 0.000 2.674 138 H HA 0.433 4.983 4.556 -0.010 0.000 0.274 138 H C 0.013 175.352 175.328 0.017 0.000 1.121 138 H CA -0.394 55.669 56.048 0.025 0.000 1.132 138 H CB 0.315 30.086 29.762 0.016 0.000 1.606 138 H HN 0.350 8.630 8.280 -0.000 0.000 0.558 139 L N 2.040 123.322 121.223 0.098 0.000 2.464 139 L HA 0.022 4.357 4.340 -0.009 0.000 0.264 139 L C 0.782 177.650 176.870 -0.004 0.000 1.199 139 L CA -0.351 54.510 54.840 0.036 0.000 0.818 139 L CB 0.506 42.572 42.059 0.013 0.000 1.102 139 L HN 0.287 8.518 8.230 -0.000 0.000 0.473 140 D N -0.760 119.627 120.400 -0.021 0.000 2.423 140 D HA 0.046 4.680 4.640 -0.009 0.000 0.255 140 D C 0.306 176.576 176.300 -0.050 0.000 1.174 140 D CA -0.524 53.456 54.000 -0.034 0.000 1.008 140 D CB 0.574 41.355 40.800 -0.030 0.000 1.101 140 D HN 0.367 8.737 8.370 -0.000 0.000 0.516 141 D N -0.740 119.627 120.400 -0.054 0.000 2.123 141 D HA -0.185 4.449 4.640 -0.009 0.000 0.196 141 D C 1.480 177.738 176.300 -0.071 0.000 0.992 141 D CA 1.210 55.170 54.000 -0.067 0.000 0.833 141 D CB -0.382 40.379 40.800 -0.065 0.000 0.954 141 D HN 0.503 8.873 8.370 -0.000 0.000 0.455 142 N N 0.644 119.308 118.700 -0.059 0.000 2.084 142 N HA -0.158 4.576 4.740 -0.009 0.000 0.190 142 N C 1.465 176.936 175.510 -0.065 0.000 1.030 142 N CA 1.287 54.303 53.050 -0.057 0.000 0.849 142 N CB 0.044 38.503 38.487 -0.047 0.000 1.012 142 N HN 0.207 8.587 8.380 -0.000 0.000 0.423 143 E N -0.248 119.910 120.200 -0.070 0.000 2.051 143 E HA -0.148 4.196 4.350 -0.009 0.000 0.192 143 E C 2.196 178.721 176.600 -0.124 0.000 0.991 143 E CA 0.812 57.157 56.400 -0.091 0.000 0.799 143 E CB -0.060 29.590 29.700 -0.084 0.000 0.748 143 E HN 0.327 8.687 8.360 -0.000 0.000 0.449 144 R N 0.270 120.699 120.500 -0.118 0.000 2.096 144 R HA -0.096 4.239 4.340 -0.009 0.000 0.235 144 R C 2.610 178.843 176.300 -0.113 0.000 1.127 144 R CA 1.232 57.243 56.100 -0.148 0.000 0.968 144 R CB -0.283 29.951 30.300 -0.110 0.000 0.861 144 R HN 0.035 8.305 8.270 -0.000 0.000 0.440 145 S N 0.655 116.300 115.700 -0.091 0.000 2.382 145 S HA -0.151 4.314 4.470 -0.009 0.000 0.228 145 S C 1.218 175.825 174.600 0.012 0.000 1.027 145 S CA 1.597 59.763 58.200 -0.057 0.000 0.991 145 S CB -0.138 63.017 63.200 -0.075 0.000 0.823 145 S HN 0.238 8.548 8.310 -0.000 0.000 0.469 146 D N 1.376 121.755 120.400 -0.034 0.000 2.117 146 D HA -0.034 4.600 4.640 -0.009 0.000 0.198 146 D C 2.010 178.281 176.300 -0.047 0.000 0.982 146 D CA 0.849 54.831 54.000 -0.030 0.000 0.828 146 D CB -0.344 40.424 40.800 -0.052 0.000 0.967 146 D HN 0.358 8.728 8.370 -0.000 0.000 0.464 147 I N 0.504 121.001 120.570 -0.121 0.000 2.163 147 I HA -0.248 3.917 4.170 -0.009 0.000 0.243 147 I C 2.327 178.376 176.117 -0.112 0.000 1.085 147 I CA 0.875 62.057 61.300 -0.195 0.000 1.347 147 I CB -0.990 36.728 38.000 -0.471 0.000 1.044 147 I HN -0.024 8.186 8.210 -0.000 0.000 0.408 148 F N 2.440 122.260 119.950 -0.217 0.000 2.095 148 F HA -0.277 4.247 4.527 -0.005 0.000 0.298 148 F C 2.244 177.976 175.800 -0.113 0.000 1.104 148 F CA 1.919 59.806 58.000 -0.187 0.000 1.232 148 F CB -0.263 38.632 39.000 -0.175 0.000 0.987 148 F HN 0.110 8.410 8.300 -0.000 0.000 0.475 149 D N 0.340 120.795 120.400 0.091 0.000 2.144 149 D HA -0.152 4.482 4.640 -0.009 0.000 0.199 149 D C 2.233 178.511 176.300 -0.037 0.000 0.984 149 D CA 1.488 55.501 54.000 0.022 0.000 0.834 149 D CB -0.529 40.311 40.800 0.066 0.000 0.955 149 D HN 0.408 8.778 8.370 -0.000 0.000 0.465 150 A N -0.069 122.737 122.820 -0.023 0.000 2.123 150 A HA 0.077 4.392 4.320 -0.009 0.000 0.214 150 A C 1.274 178.899 177.584 0.068 0.000 1.152 150 A CA 0.148 52.203 52.037 0.030 0.000 0.728 150 A CB -0.129 18.895 19.000 0.040 0.000 0.814 150 A HN 0.116 8.266 8.150 -0.000 0.000 0.464 151 M N 0.237 119.814 119.600 -0.040 0.000 2.255 151 M HA 0.466 4.940 4.480 -0.009 0.000 0.336 151 M C -0.579 175.784 176.300 0.104 0.000 1.135 151 M CA -0.109 55.172 55.300 -0.032 0.000 1.145 151 M CB 0.752 33.267 32.600 -0.141 0.000 1.473 151 M HN 0.446 8.736 8.290 -0.000 0.000 0.462 152 F N 0.980 121.028 119.950 0.162 0.000 2.599 152 F HA 0.829 5.355 4.527 -0.000 0.000 0.311 152 F C -2.897 173.078 175.800 0.290 0.000 1.076 152 F CA -2.831 55.282 58.000 0.187 0.000 0.937 152 F CB 0.628 39.680 39.000 0.088 0.000 1.282 152 F HN 0.261 8.561 8.300 -0.000 0.000 0.460 153 P HA 0.394 4.814 4.420 -0.000 0.000 0.284 153 P C -1.378 175.958 177.300 0.061 0.000 1.253 153 P CA -0.412 62.633 63.100 -0.091 0.000 0.800 153 P CB 2.491 34.094 31.700 -0.161 0.000 0.961 154 V N 1.930 121.795 119.914 -0.081 0.000 2.891 154 V HA 0.452 4.566 4.120 -0.009 0.000 0.304 154 V C -1.004 174.996 176.094 -0.157 0.000 1.171 154 V CA -0.295 61.986 62.300 -0.032 0.000 0.943 154 V CB 2.426 34.375 31.823 0.209 0.000 1.037 154 V HN 0.598 8.788 8.190 -0.000 0.000 0.427 155 S N 5.330 120.856 115.700 -0.290 0.000 2.568 155 S HA 0.896 5.360 4.470 -0.009 0.000 0.302 155 S C -1.317 173.010 174.600 -0.455 0.000 1.082 155 S CA -0.314 57.747 58.200 -0.231 0.000 1.009 155 S CB 1.625 64.728 63.200 -0.162 0.000 1.069 155 S HN 0.568 8.878 8.310 -0.000 0.000 0.500 156 F N 1.295 121.218 119.950 -0.046 0.000 2.588 156 F HA 0.566 5.090 4.527 -0.005 0.000 0.310 156 F C 0.077 175.859 175.800 -0.031 0.000 1.082 156 F CA -1.143 56.836 58.000 -0.035 0.000 0.929 156 F CB 1.181 40.154 39.000 -0.045 0.000 1.254 156 F HN 0.491 8.791 8.300 -0.000 0.000 0.455 157 I N 0.769 121.432 120.570 0.155 0.000 2.577 157 I HA 0.804 4.968 4.170 -0.009 0.000 0.300 157 I C 0.193 176.359 176.117 0.083 0.000 0.990 157 I CA -1.005 60.346 61.300 0.085 0.000 1.283 157 I CB 1.287 39.315 38.000 0.046 0.000 1.411 157 I HN 0.675 8.885 8.210 -0.000 0.000 0.515 158 A N 3.890 126.739 122.820 0.049 0.000 2.584 158 A HA 0.385 4.699 4.320 -0.009 0.000 0.239 158 A C 1.357 178.960 177.584 0.032 0.000 1.043 158 A CA 0.746 52.803 52.037 0.034 0.000 0.756 158 A CB -0.956 18.058 19.000 0.022 0.000 0.963 158 A HN 1.853 10.003 8.150 -0.000 0.000 0.511 159 G N 1.549 110.365 108.800 0.026 0.000 2.232 159 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.226 159 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.226 159 G C 0.108 175.013 174.900 0.008 0.000 0.996 159 G CA 0.293 45.404 45.100 0.018 0.000 0.626 159 G HN 0.859 9.149 8.290 -0.000 0.000 0.509 160 E N 1.381 121.596 120.200 0.026 0.000 2.373 160 E HA 0.419 4.764 4.350 -0.009 0.000 0.267 160 E C -0.147 176.406 176.600 -0.078 0.000 1.032 160 E CA 0.234 56.652 56.400 0.031 0.000 0.889 160 E CB 0.641 30.449 29.700 0.179 0.000 0.984 160 E HN 0.151 8.511 8.360 -0.000 0.000 0.425 161 T N 2.255 116.757 114.554 -0.086 0.000 2.780 161 T HA 0.116 4.460 4.350 -0.009 0.000 0.294 161 T C 1.059 175.594 174.700 -0.275 0.000 0.949 161 T CA -0.515 61.492 62.100 -0.155 0.000 1.074 161 T CB 1.192 70.005 68.868 -0.092 0.000 0.910 161 T HN 0.199 8.439 8.240 -0.000 0.000 0.501 162 V N 3.683 123.334 119.914 -0.437 0.000 2.672 162 V HA 0.309 4.423 4.120 -0.009 0.000 0.242 162 V C 0.655 176.623 176.094 -0.211 0.000 1.059 162 V CA 0.762 62.695 62.300 -0.611 0.000 1.081 162 V CB 0.068 31.360 31.823 -0.884 0.000 0.752 162 V HN 0.728 8.918 8.190 -0.000 0.000 0.472 163 I N 0.574 121.070 120.570 -0.123 0.000 2.498 163 I HA 0.440 4.604 4.170 -0.009 0.000 0.290 163 I C -0.770 175.339 176.117 -0.014 0.000 1.032 163 I CA -0.508 60.798 61.300 0.009 0.000 1.073 163 I CB 2.184 40.243 38.000 0.098 0.000 1.251 163 I HN 0.118 8.328 8.210 -0.000 0.000 0.426 164 Q N 5.547 125.353 119.800 0.009 0.000 2.307 164 Q HA 0.256 4.591 4.340 -0.009 0.000 0.262 164 Q C -0.507 175.501 176.000 0.012 0.000 0.961 164 Q CA -0.398 55.404 55.803 -0.002 0.000 0.882 164 Q CB 1.467 30.203 28.738 -0.003 0.000 1.264 164 Q HN 0.518 8.788 8.270 -0.000 0.000 0.446 165 Q N 2.601 122.404 119.800 0.006 0.000 2.283 165 Q HA 0.200 4.534 4.340 -0.009 0.000 0.301 165 Q C 0.467 176.474 176.000 0.012 0.000 1.063 165 Q CA 1.607 57.418 55.803 0.012 0.000 0.952 165 Q CB -0.003 28.740 28.738 0.008 0.000 1.166 165 Q HN 1.008 9.278 8.270 -0.000 0.000 0.381 166 G N 3.246 112.057 108.800 0.018 0.000 2.213 166 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.236 166 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.236 166 G C -0.281 174.632 174.900 0.021 0.000 0.991 166 G CA 0.086 45.196 45.100 0.016 0.000 0.629 166 G HN 0.687 8.977 8.290 -0.000 0.000 0.517 167 D N 0.816 121.233 120.400 0.027 0.000 2.360 167 D HA 0.450 5.085 4.640 -0.009 0.000 0.242 167 D C 0.707 177.029 176.300 0.036 0.000 1.184 167 D CA -0.127 53.892 54.000 0.032 0.000 0.930 167 D CB 0.678 41.502 40.800 0.040 0.000 1.161 167 D HN 0.476 8.846 8.370 -0.000 0.000 0.447 168 E N -0.200 120.020 120.200 0.034 0.000 2.373 168 E HA 0.321 4.665 4.350 -0.009 0.000 0.267 168 E C 0.076 176.701 176.600 0.041 0.000 1.032 168 E CA -0.619 55.800 56.400 0.031 0.000 0.889 168 E CB 0.553 30.267 29.700 0.023 0.000 0.984 168 E HN 0.443 8.803 8.360 -0.000 0.000 0.425 169 G N 2.854 111.675 108.800 0.036 0.000 2.442 169 G HA2 0.051 4.005 3.960 -0.009 0.000 0.249 169 G HA3 0.051 4.005 3.960 -0.009 0.000 0.249 169 G C -0.039 174.878 174.900 0.027 0.000 1.263 169 G CA 0.064 45.187 45.100 0.038 0.000 0.846 169 G HN 0.772 9.062 8.290 -0.000 0.000 0.555 170 D N -0.039 120.389 120.400 0.047 0.000 3.099 170 D HA 0.032 4.667 4.640 -0.009 0.000 0.291 170 D C 0.312 176.618 176.300 0.010 0.000 1.209 170 D CA 0.114 54.138 54.000 0.041 0.000 1.032 170 D CB 0.277 41.129 40.800 0.085 0.000 1.324 170 D HN 0.295 8.665 8.370 -0.000 0.000 0.440 171 N N -0.646 118.042 118.700 -0.020 0.000 2.312 171 N HA 0.370 5.104 4.740 -0.009 0.000 0.296 171 N C -1.578 173.728 175.510 -0.340 0.000 1.193 171 N CA -0.594 52.329 53.050 -0.212 0.000 0.773 171 N CB 2.389 40.615 38.487 -0.435 0.000 1.435 171 N HN 0.118 8.498 8.380 -0.000 0.000 0.484 172 F N 1.102 120.716 119.950 -0.560 0.000 2.425 172 F HA 0.523 5.044 4.527 -0.010 0.000 0.331 172 F C -1.093 174.276 175.800 -0.719 0.000 1.085 172 F CA -0.476 57.206 58.000 -0.530 0.000 1.028 172 F CB 0.762 39.516 39.000 -0.410 0.000 1.177 172 F HN 0.351 8.651 8.300 -0.000 0.000 0.487 173 Y N 3.714 123.279 120.300 -1.225 0.000 2.425 173 Y HA 0.606 5.147 4.550 -0.015 0.000 0.344 173 Y C -0.846 174.412 175.900 -1.069 0.000 0.969 173 Y CA -1.149 56.327 58.100 -1.040 0.000 1.052 173 Y CB 1.968 39.690 38.460 -1.230 0.000 1.215 173 Y HN 0.316 8.596 8.280 -0.000 0.000 0.451 174 V N 4.622 124.356 119.914 -0.301 0.000 2.513 174 V HA 0.403 4.517 4.120 -0.009 0.000 0.299 174 V C -0.146 175.989 176.094 0.069 0.000 1.035 174 V CA -0.931 61.319 62.300 -0.082 0.000 0.889 174 V CB 1.736 33.642 31.823 0.138 0.000 0.988 174 V HN 0.581 8.771 8.190 -0.000 0.000 0.440 175 I N 3.269 123.893 120.570 0.090 0.000 2.337 175 I HA 0.186 4.351 4.170 -0.009 0.000 0.291 175 I C 1.060 177.252 176.117 0.125 0.000 1.046 175 I CA 0.131 61.496 61.300 0.108 0.000 1.324 175 I CB 0.961 39.035 38.000 0.124 0.000 1.409 175 I HN 0.723 8.933 8.210 -0.000 0.000 0.494 176 D N 4.506 124.951 120.400 0.074 0.000 2.149 176 D HA -0.002 4.632 4.640 -0.009 0.000 0.206 176 D C 0.155 176.501 176.300 0.076 0.000 0.967 176 D CA 1.261 55.335 54.000 0.123 0.000 0.848 176 D CB 0.522 41.312 40.800 -0.017 0.000 0.998 176 D HN 0.562 8.932 8.370 -0.000 0.000 0.474 177 Q N -1.195 118.619 119.800 0.024 0.000 2.340 177 Q HA 0.539 4.874 4.340 -0.009 0.000 0.276 177 Q C -0.447 175.566 176.000 0.022 0.000 1.048 177 Q CA -0.489 55.330 55.803 0.026 0.000 0.832 177 Q CB 2.641 31.385 28.738 0.011 0.000 1.373 177 Q HN 0.273 8.543 8.270 -0.000 0.000 0.409 178 G N 1.553 110.369 108.800 0.026 0.000 2.610 178 G HA2 -0.153 3.801 3.960 -0.009 0.000 0.304 178 G HA3 -0.153 3.801 3.960 -0.009 0.000 0.304 178 G C -1.210 173.703 174.900 0.022 0.000 1.309 178 G CA -0.800 44.312 45.100 0.022 0.000 0.906 178 G HN 0.527 8.817 8.290 -0.000 0.000 0.521 179 E N -0.505 119.702 120.200 0.011 0.000 2.317 179 E HA 0.587 4.931 4.350 -0.009 0.000 0.270 179 E C -0.313 176.268 176.600 -0.031 0.000 0.885 179 E CA -1.047 55.353 56.400 0.001 0.000 0.760 179 E CB 1.429 31.135 29.700 0.009 0.000 1.227 179 E HN 0.421 8.781 8.360 -0.000 0.000 0.434 180 M N 1.466 121.020 119.600 -0.076 0.000 2.472 180 M HA 0.430 4.904 4.480 -0.009 0.000 0.331 180 M C -0.686 175.533 176.300 -0.136 0.000 1.170 180 M CA -0.742 54.452 55.300 -0.176 0.000 1.009 180 M CB 1.067 33.432 32.600 -0.392 0.000 1.672 180 M HN 0.331 8.621 8.290 -0.000 0.000 0.453 181 D N 1.261 121.584 120.400 -0.128 0.000 2.185 181 D HA 0.586 5.220 4.640 -0.009 0.000 0.247 181 D C -0.946 175.158 176.300 -0.328 0.000 1.027 181 D CA -0.235 53.685 54.000 -0.133 0.000 0.861 181 D CB 2.332 43.137 40.800 0.008 0.000 1.202 181 D HN 0.214 8.584 8.370 -0.000 0.000 0.453 182 V N 3.107 122.688 119.914 -0.555 0.000 2.448 182 V HA 0.338 4.453 4.120 -0.009 0.000 0.295 182 V C -0.905 174.805 176.094 -0.640 0.000 1.025 182 V CA -0.698 61.311 62.300 -0.485 0.000 0.859 182 V CB 0.752 32.316 31.823 -0.432 0.000 0.988 182 V HN 0.383 8.573 8.190 -0.000 0.000 0.431 183 Y N 2.905 123.079 120.300 -0.210 0.000 2.409 183 Y HA 0.690 5.234 4.550 -0.010 0.000 0.339 183 Y C -0.010 175.819 175.900 -0.118 0.000 1.033 183 Y CA -0.994 57.023 58.100 -0.139 0.000 1.094 183 Y CB 2.150 40.579 38.460 -0.053 0.000 1.210 183 Y HN 0.340 8.620 8.280 -0.000 0.000 0.456 184 V N 3.068 123.006 119.914 0.040 0.000 2.407 184 V HA 0.245 4.360 4.120 -0.009 0.000 0.291 184 V C -0.347 175.772 176.094 0.042 0.000 1.018 184 V CA -1.382 60.927 62.300 0.015 0.000 0.842 184 V CB 0.990 32.793 31.823 -0.033 0.000 0.996 184 V HN 1.003 9.193 8.190 -0.000 0.000 0.426 185 N N 4.213 122.934 118.700 0.034 0.000 2.735 185 N HA -0.255 4.479 4.740 -0.009 0.000 0.248 185 N C 0.763 176.299 175.510 0.043 0.000 1.083 185 N CA 0.780 53.847 53.050 0.028 0.000 0.703 185 N CB -1.080 37.419 38.487 0.021 0.000 1.005 185 N HN 0.972 9.352 8.380 -0.000 0.000 0.550 186 N N -0.843 117.893 118.700 0.059 0.000 2.714 186 N HA -0.212 4.523 4.740 -0.009 0.000 0.250 186 N C -1.439 174.174 175.510 0.170 0.000 1.117 186 N CA 0.952 54.030 53.050 0.047 0.000 0.719 186 N CB -0.127 38.338 38.487 -0.038 0.000 1.081 186 N HN 0.376 8.756 8.380 -0.000 0.000 0.557 187 E N 0.169 120.498 120.200 0.216 0.000 2.176 187 E HA 0.105 4.449 4.350 -0.009 0.000 0.267 187 E C -0.610 176.139 176.600 0.249 0.000 0.893 187 E CA -0.555 55.984 56.400 0.233 0.000 0.761 187 E CB 0.631 30.405 29.700 0.123 0.000 1.133 187 E HN 0.238 8.598 8.360 -0.000 0.000 0.409 188 W N 2.852 124.195 121.300 0.071 0.000 2.264 188 W HA 0.157 4.811 4.660 -0.011 0.000 0.331 188 W C 0.504 176.929 176.519 -0.157 0.000 1.364 188 W CA 0.496 57.712 57.345 -0.214 0.000 1.253 188 W CB 0.602 29.928 29.460 -0.223 0.000 1.215 188 W HN 0.648 8.828 8.180 -0.000 0.000 0.561 189 A N 3.651 125.863 122.820 -1.013 0.000 1.988 189 A HA 0.326 4.640 4.320 -0.009 0.000 0.201 189 A C 0.491 177.275 177.584 -1.333 0.000 1.410 189 A CA 1.156 52.699 52.037 -0.823 0.000 0.832 189 A CB 0.252 18.958 19.000 -0.490 0.000 0.981 189 A HN 0.543 8.693 8.150 -0.000 0.000 0.492 190 T N -2.145 111.335 114.554 -1.790 0.000 2.700 190 T HA 0.526 4.870 4.350 -0.009 0.000 0.307 190 T C -1.542 172.706 174.700 -0.754 0.000 1.580 190 T CA 0.001 61.360 62.100 -1.236 0.000 0.992 190 T CB 1.177 69.725 68.868 -0.533 0.000 1.577 190 T HN 0.188 8.428 8.240 -0.000 0.000 0.496 191 S N 0.230 115.831 115.700 -0.164 0.000 2.648 191 S HA 0.860 5.324 4.470 -0.009 0.000 0.305 191 S C -1.099 173.463 174.600 -0.063 0.000 1.094 191 S CA -0.627 57.561 58.200 -0.019 0.000 0.983 191 S CB 1.754 65.058 63.200 0.174 0.000 1.101 191 S HN 0.647 8.957 8.310 -0.000 0.000 0.514 192 V N 1.386 121.259 119.914 -0.067 0.000 2.638 192 V HA 0.752 4.866 4.120 -0.009 0.000 0.306 192 V C 0.584 176.679 176.094 0.002 0.000 1.052 192 V CA -0.579 61.702 62.300 -0.032 0.000 0.885 192 V CB 1.510 33.311 31.823 -0.037 0.000 0.999 192 V HN 0.974 9.164 8.190 -0.000 0.000 0.424 193 G N 1.890 110.706 108.800 0.025 0.000 2.705 193 G HA2 0.526 4.480 3.960 -0.009 0.000 0.299 193 G HA3 0.526 4.480 3.960 -0.009 0.000 0.299 193 G C -0.375 174.554 174.900 0.048 0.000 1.315 193 G CA -0.599 44.520 45.100 0.033 0.000 1.045 193 G HN 0.775 9.065 8.290 -0.000 0.000 0.517 194 E N -0.667 119.561 120.200 0.048 0.000 2.529 194 E HA 0.293 4.637 4.350 -0.009 0.000 0.259 194 E C 1.330 177.967 176.600 0.062 0.000 0.966 194 E CA 1.129 57.564 56.400 0.059 0.000 0.937 194 E CB -0.097 29.636 29.700 0.055 0.000 0.923 194 E HN 1.174 9.534 8.360 -0.000 0.000 0.468 195 G N 2.677 111.523 108.800 0.077 0.000 2.217 195 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.246 195 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.246 195 G C 0.515 175.443 174.900 0.046 0.000 0.990 195 G CA 0.035 45.174 45.100 0.065 0.000 0.627 195 G HN 0.906 9.196 8.290 -0.000 0.000 0.522 196 G N -0.265 108.570 108.800 0.057 0.000 2.563 196 G HA2 0.757 4.712 3.960 -0.009 0.000 0.283 196 G HA3 0.757 4.712 3.960 -0.009 0.000 0.283 196 G C 0.264 175.198 174.900 0.057 0.000 1.309 196 G CA 1.025 46.161 45.100 0.060 0.000 1.022 196 G HN 1.814 10.104 8.290 -0.000 0.000 0.501 197 S N -1.808 113.935 115.700 0.071 0.000 2.625 197 S HA 0.817 5.282 4.470 -0.009 0.000 0.271 197 S C -1.021 173.632 174.600 0.089 0.000 1.161 197 S CA -0.800 57.352 58.200 -0.079 0.000 0.820 197 S CB 1.801 64.893 63.200 -0.180 0.000 1.137 197 S HN 1.745 10.055 8.310 -0.000 0.000 0.470 198 F N -2.784 117.022 119.950 -0.240 0.000 2.744 198 F HA 0.814 5.333 4.527 -0.013 0.000 0.311 198 F C 0.440 176.234 175.800 -0.011 0.000 1.144 198 F CA -0.226 57.743 58.000 -0.053 0.000 0.938 198 F CB 0.954 39.923 39.000 -0.051 0.000 1.292 198 F HN 1.557 9.857 8.300 -0.000 0.000 0.444 199 G N 0.801 109.776 108.800 0.291 0.000 2.138 199 G HA2 -0.226 3.728 3.960 -0.009 0.000 0.193 199 G HA3 -0.226 3.728 3.960 -0.009 0.000 0.193 199 G C 0.653 175.677 174.900 0.207 0.000 0.998 199 G CA 0.272 45.515 45.100 0.238 0.000 0.668 199 G HN 1.181 9.471 8.290 -0.000 0.000 0.516 200 E N 0.741 121.099 120.200 0.263 0.000 2.230 200 E HA 0.058 4.402 4.350 -0.009 0.000 0.192 200 E C 2.439 179.042 176.600 0.006 0.000 0.987 200 E CA 0.806 57.215 56.400 0.016 0.000 0.841 200 E CB -0.438 29.290 29.700 0.047 0.000 0.783 200 E HN 0.550 8.910 8.360 -0.000 0.000 0.481 201 L N 1.124 122.422 121.223 0.125 0.000 2.012 201 L HA -0.135 4.199 4.340 -0.009 0.000 0.210 201 L C 2.882 179.862 176.870 0.183 0.000 1.073 201 L CA 1.626 56.594 54.840 0.214 0.000 0.748 201 L CB -0.695 41.484 42.059 0.199 0.000 0.891 201 L HN 0.184 8.414 8.230 -0.000 0.000 0.431 202 A N -0.444 122.438 122.820 0.103 0.000 1.972 202 A HA -0.158 4.157 4.320 -0.009 0.000 0.219 202 A C 2.120 179.712 177.584 0.014 0.000 1.169 202 A CA 1.440 53.521 52.037 0.073 0.000 0.635 202 A CB -0.452 18.583 19.000 0.057 0.000 0.810 202 A HN 0.277 8.427 8.150 -0.000 0.000 0.446 203 L N -0.652 120.534 121.223 -0.063 0.000 2.131 203 L HA 0.014 4.348 4.340 -0.009 0.000 0.206 203 L C 2.282 179.086 176.870 -0.109 0.000 1.087 203 L CA 1.292 56.048 54.840 -0.140 0.000 0.767 203 L CB -0.461 41.380 42.059 -0.364 0.000 0.917 203 L HN 0.377 8.607 8.230 -0.000 0.000 0.441 204 I N -2.429 118.052 120.570 -0.148 0.000 2.277 204 I HA -0.256 3.908 4.170 -0.009 0.000 0.243 204 I C 1.635 177.539 176.117 -0.354 0.000 1.094 204 I CA 1.232 62.353 61.300 -0.297 0.000 1.393 204 I CB -0.126 37.529 38.000 -0.573 0.000 1.078 204 I HN 0.155 8.365 8.210 -0.000 0.000 0.417 205 Y N 0.244 120.557 120.300 0.022 0.000 2.458 205 Y HA 0.319 4.863 4.550 -0.010 0.000 0.254 205 Y C 1.863 177.771 175.900 0.013 0.000 1.120 205 Y CA 0.294 58.406 58.100 0.020 0.000 1.282 205 Y CB 0.082 38.554 38.460 0.019 0.000 1.109 205 Y HN 0.240 8.520 8.280 -0.000 0.000 0.526 206 G N 0.882 109.752 108.800 0.115 0.000 2.148 206 G HA2 -0.321 3.634 3.960 -0.009 0.000 0.254 206 G HA3 -0.321 3.634 3.960 -0.009 0.000 0.254 206 G C 0.361 175.307 174.900 0.077 0.000 0.981 206 G CA 0.425 45.567 45.100 0.070 0.000 0.670 206 G HN 0.420 8.710 8.290 -0.000 0.000 0.528 207 T N -0.355 114.264 114.554 0.109 0.000 2.898 207 T HA 0.542 4.887 4.350 -0.009 0.000 0.301 207 T C -1.910 172.825 174.700 0.057 0.000 1.049 207 T CA -1.124 61.021 62.100 0.075 0.000 1.095 207 T CB 1.628 70.540 68.868 0.074 0.000 0.976 207 T HN 0.105 8.345 8.240 -0.000 0.000 0.539 208 P HA 0.154 4.574 4.420 -0.000 0.000 0.269 208 P C 0.104 177.430 177.300 0.043 0.000 1.215 208 P CA -0.521 62.601 63.100 0.036 0.000 0.780 208 P CB 0.394 32.109 31.700 0.025 0.000 0.898 209 R N 1.853 122.382 120.500 0.047 0.000 2.523 209 R HA 0.020 4.355 4.340 -0.009 0.000 0.281 209 R C 1.060 177.385 176.300 0.041 0.000 0.969 209 R CA 0.344 56.478 56.100 0.056 0.000 1.093 209 R CB -0.610 29.727 30.300 0.060 0.000 0.917 209 R HN 0.540 8.810 8.270 -0.000 0.000 0.408 210 A N 1.460 124.305 122.820 0.042 0.000 2.275 210 A HA 0.398 4.712 4.320 -0.009 0.000 0.212 210 A C 0.452 178.043 177.584 0.012 0.000 1.201 210 A CA 0.876 52.927 52.037 0.022 0.000 0.843 210 A CB 0.297 19.309 19.000 0.019 0.000 0.873 210 A HN 0.740 8.890 8.150 -0.000 0.000 0.492 211 A N -1.997 120.833 122.820 0.017 0.000 2.601 211 A HA 0.620 4.934 4.320 -0.009 0.000 0.291 211 A C -0.519 177.073 177.584 0.012 0.000 1.075 211 A CA -0.355 51.684 52.037 0.005 0.000 0.671 211 A CB 0.244 19.227 19.000 -0.029 0.000 1.277 211 A HN 0.031 8.181 8.150 -0.000 0.000 0.417 212 T N 1.144 115.714 114.554 0.027 0.000 2.799 212 T HA 0.550 4.894 4.350 -0.009 0.000 0.286 212 T C -0.596 174.113 174.700 0.016 0.000 0.973 212 T CA -0.130 61.982 62.100 0.020 0.000 1.035 212 T CB 0.822 69.696 68.868 0.011 0.000 0.932 212 T HN 0.683 8.923 8.240 -0.000 0.000 0.469 213 V N 5.211 125.070 119.914 -0.092 0.000 2.409 213 V HA 0.466 4.580 4.120 -0.009 0.000 0.291 213 V C -0.015 175.926 176.094 -0.254 0.000 1.020 213 V CA -0.882 61.263 62.300 -0.258 0.000 0.848 213 V CB 1.462 32.941 31.823 -0.573 0.000 0.990 213 V HN 0.742 8.932 8.190 -0.000 0.000 0.430 214 K N 2.613 122.919 120.400 -0.157 0.000 2.267 214 K HA 0.811 5.125 4.320 -0.009 0.000 0.246 214 K C -0.210 176.292 176.600 -0.163 0.000 0.954 214 K CA -0.783 55.429 56.287 -0.126 0.000 0.824 214 K CB 2.491 35.026 32.500 0.058 0.000 1.167 214 K HN 0.724 8.974 8.250 -0.000 0.000 0.431 215 A N 2.152 124.881 122.820 -0.151 0.000 2.438 215 A HA 0.025 4.339 4.320 -0.009 0.000 0.280 215 A C 1.129 178.702 177.584 -0.017 0.000 1.160 215 A CA 0.114 52.102 52.037 -0.082 0.000 0.821 215 A CB 0.077 19.065 19.000 -0.019 0.000 1.101 215 A HN 0.893 9.043 8.150 -0.000 0.000 0.515 216 K N 1.971 122.363 120.400 -0.012 0.000 2.031 216 K HA -0.065 4.249 4.320 -0.009 0.000 0.205 216 K C 1.011 177.619 176.600 0.013 0.000 1.049 216 K CA 1.763 58.060 56.287 0.017 0.000 0.939 216 K CB -0.054 32.458 32.500 0.020 0.000 0.717 216 K HN 0.833 9.083 8.250 -0.000 0.000 0.438 217 T N -1.954 112.606 114.554 0.009 0.000 2.870 217 T HA 0.272 4.616 4.350 -0.009 0.000 0.277 217 T C -0.255 174.458 174.700 0.022 0.000 1.000 217 T CA -0.964 61.144 62.100 0.013 0.000 0.982 217 T CB 0.841 69.715 68.868 0.010 0.000 1.249 217 T HN 0.168 8.408 8.240 -0.000 0.000 0.589 218 N N 0.027 118.741 118.700 0.024 0.000 2.454 218 N HA 0.414 5.148 4.740 -0.009 0.000 0.254 218 N C -0.251 175.279 175.510 0.033 0.000 1.228 218 N CA -0.438 52.632 53.050 0.033 0.000 0.900 218 N CB 0.620 39.119 38.487 0.020 0.000 1.089 218 N HN 0.672 9.052 8.380 -0.000 0.000 0.449 219 V N -1.080 118.867 119.914 0.054 0.000 3.007 219 V HA 0.560 4.675 4.120 -0.009 0.000 0.311 219 V C -0.724 175.385 176.094 0.025 0.000 1.120 219 V CA -1.029 61.298 62.300 0.045 0.000 0.980 219 V CB 2.086 33.946 31.823 0.063 0.000 1.033 219 V HN 0.606 8.796 8.190 -0.000 0.000 0.429 220 K N 2.879 123.260 120.400 -0.032 0.000 2.376 220 K HA 0.776 5.091 4.320 -0.009 0.000 0.257 220 K C -1.599 174.883 176.600 -0.197 0.000 0.939 220 K CA -0.708 55.495 56.287 -0.139 0.000 0.809 220 K CB 1.658 34.045 32.500 -0.188 0.000 1.121 220 K HN 0.869 9.119 8.250 -0.000 0.000 0.425 221 L N 3.143 124.223 121.223 -0.239 0.000 2.301 221 L HA 0.593 4.927 4.340 -0.009 0.000 0.264 221 L C -1.086 175.499 176.870 -0.476 0.000 1.016 221 L CA -1.156 53.561 54.840 -0.205 0.000 0.821 221 L CB 1.681 43.774 42.059 0.056 0.000 1.346 221 L HN 0.632 8.862 8.230 -0.000 0.000 0.429 222 W N 0.149 121.430 121.300 -0.031 0.000 2.417 222 W HA 0.646 5.302 4.660 -0.007 0.000 0.315 222 W C 0.355 176.677 176.519 -0.328 0.000 1.045 222 W CA -0.573 56.670 57.345 -0.169 0.000 1.221 222 W CB 1.893 31.297 29.460 -0.093 0.000 1.309 222 W HN 0.441 8.621 8.180 -0.000 0.000 0.453 223 G N 2.968 111.412 108.800 -0.593 0.000 2.441 223 G HA2 0.771 4.726 3.960 -0.009 0.000 0.334 223 G HA3 0.771 4.726 3.960 -0.009 0.000 0.334 223 G C -1.696 172.715 174.900 -0.815 0.000 1.161 223 G CA -0.829 43.667 45.100 -1.007 0.000 0.935 223 G HN 0.565 8.855 8.290 -0.000 0.000 0.488 224 I N 0.964 121.331 120.570 -0.338 0.000 2.607 224 I HA 0.262 4.426 4.170 -0.009 0.000 0.290 224 I C -0.650 175.534 176.117 0.112 0.000 1.129 224 I CA -1.085 60.233 61.300 0.031 0.000 1.042 224 I CB 2.012 40.092 38.000 0.133 0.000 1.242 224 I HN 0.702 8.912 8.210 -0.000 0.000 0.421 225 D N 6.900 127.424 120.400 0.207 0.000 2.382 225 D HA -0.001 4.633 4.640 -0.009 0.000 0.240 225 D C 0.779 177.128 176.300 0.082 0.000 1.146 225 D CA -0.401 53.677 54.000 0.129 0.000 0.897 225 D CB 1.323 42.191 40.800 0.114 0.000 1.197 225 D HN 0.699 9.069 8.370 -0.000 0.000 0.432 226 R N 1.048 121.557 120.500 0.015 0.000 2.113 226 R HA -0.217 4.117 4.340 -0.009 0.000 0.244 226 R C 1.073 177.375 176.300 0.004 0.000 1.142 226 R CA 2.124 58.210 56.100 -0.023 0.000 0.953 226 R CB -0.122 30.129 30.300 -0.082 0.000 0.860 226 R HN 0.501 8.771 8.270 -0.000 0.000 0.438 227 D N -0.403 119.970 120.400 -0.045 0.000 2.117 227 D HA -0.070 4.564 4.640 -0.009 0.000 0.198 227 D C 2.020 178.431 176.300 0.185 0.000 0.982 227 D CA 1.380 55.349 54.000 -0.052 0.000 0.828 227 D CB -0.197 40.571 40.800 -0.054 0.000 0.967 227 D HN 0.179 8.549 8.370 -0.000 0.000 0.464 228 S N -0.180 115.606 115.700 0.143 0.000 2.356 228 S HA -0.180 4.284 4.470 -0.009 0.000 0.223 228 S C 1.845 176.519 174.600 0.123 0.000 1.032 228 S CA 0.655 58.932 58.200 0.129 0.000 1.005 228 S CB -0.464 62.799 63.200 0.104 0.000 0.867 228 S HN 0.368 8.678 8.310 -0.000 0.000 0.449 229 Y N 2.544 122.848 120.300 0.006 0.000 2.097 229 Y HA -0.247 4.298 4.550 -0.009 0.000 0.282 229 Y C 2.391 178.272 175.900 -0.032 0.000 1.152 229 Y CA 1.737 59.812 58.100 -0.041 0.000 1.136 229 Y CB -0.166 38.250 38.460 -0.073 0.000 0.975 229 Y HN 0.084 8.364 8.280 -0.000 0.000 0.498 230 R N -0.585 120.051 120.500 0.227 0.000 2.066 230 R HA -0.159 4.175 4.340 -0.009 0.000 0.232 230 R C 2.362 178.725 176.300 0.104 0.000 1.131 230 R CA 1.521 57.723 56.100 0.171 0.000 0.955 230 R CB -0.365 30.090 30.300 0.258 0.000 0.851 230 R HN 0.143 8.413 8.270 -0.000 0.000 0.432 231 R N 1.274 121.878 120.500 0.174 0.000 2.075 231 R HA -0.023 4.311 4.340 -0.009 0.000 0.232 231 R C 1.878 178.159 176.300 -0.033 0.000 1.126 231 R CA 1.506 57.637 56.100 0.053 0.000 0.963 231 R CB -0.456 29.882 30.300 0.065 0.000 0.858 231 R HN 0.215 8.485 8.270 -0.000 0.000 0.435 232 I N -0.259 120.278 120.570 -0.054 0.000 2.233 232 I HA -0.207 3.958 4.170 -0.009 0.000 0.243 232 I C 1.914 177.945 176.117 -0.143 0.000 1.093 232 I CA 1.068 62.307 61.300 -0.102 0.000 1.380 232 I CB -0.140 37.788 38.000 -0.121 0.000 1.067 232 I HN 0.109 8.319 8.210 -0.000 0.000 0.413 233 L N -0.601 120.491 121.223 -0.219 0.000 2.270 233 L HA 0.029 4.363 4.340 -0.009 0.000 0.210 233 L C 1.139 177.909 176.870 -0.166 0.000 1.104 233 L CA 0.490 55.179 54.840 -0.251 0.000 0.804 233 L CB -0.080 41.693 42.059 -0.477 0.000 0.937 233 L HN 0.210 8.440 8.230 -0.000 0.000 0.450 234 M N 0.000 119.523 119.600 -0.129 0.000 2.572 234 M HA 0.000 4.474 4.480 -0.009 0.000 0.227 234 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 234 M CB 0.000 32.562 32.600 -0.062 0.000 1.302 234 M HN 0.000 8.290 8.290 -0.000 0.000 0.411