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 2k5b_1_B DATA FIRST_RESID 148 DATA SEQUENCE HKTFVEKYEK QIKHFGMLRR WDDSQKYLSD NVHLVCEETA NYLVIWCIDL DATA SEQUENCE EVEEKCALME QVAHQTIVMQ FILELAKSLK VDPRACFRQF FTKIKTADRQ DATA SEQUENCE YMEGFNDELE AFKERVRGRA KLRIEKAMK 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 148 H HA 0.000 4.583 4.556 0.045 0.000 0.296 148 H C 0.000 175.431 175.328 0.172 0.000 0.993 148 H CA 0.000 56.104 56.048 0.094 0.000 1.023 148 H CB 0.000 29.793 29.762 0.051 0.000 1.292 149 K N 0.409 120.972 120.400 0.271 0.000 2.062 149 K HA -0.120 4.306 4.320 0.177 0.000 0.205 149 K C 1.532 178.224 176.600 0.154 0.000 1.051 149 K CA 2.946 59.342 56.287 0.182 0.000 0.941 149 K CB -0.195 32.385 32.500 0.132 0.000 0.719 149 K HN 0.345 8.765 8.250 0.283 0.000 0.440 150 T N 0.323 114.968 114.554 0.152 0.000 3.035 150 T HA -0.203 4.173 4.350 0.044 0.000 0.268 150 T C 0.259 175.029 174.700 0.118 0.000 1.109 150 T CA 2.370 64.528 62.100 0.096 0.000 1.119 150 T CB -0.646 68.270 68.868 0.079 0.000 0.900 150 T HN 0.047 8.386 8.240 0.166 0.000 0.503 151 F N 0.458 120.460 119.950 0.086 0.000 2.128 151 F HA -0.231 4.438 4.527 0.235 0.000 0.295 151 F C 0.595 176.478 175.800 0.138 0.000 1.100 151 F CA 2.340 60.440 58.000 0.167 0.000 1.260 151 F CB 0.707 39.803 39.000 0.161 0.000 1.009 151 F HN -0.509 7.863 8.300 0.371 0.151 0.476 152 V N -1.179 118.861 119.914 0.209 0.000 2.358 152 V HA -0.533 3.589 4.120 0.004 0.000 0.246 152 V C 1.428 177.471 176.094 -0.086 0.000 1.047 152 V CA 4.138 66.473 62.300 0.058 0.000 1.035 152 V CB -0.540 31.373 31.823 0.150 0.000 0.658 152 V HN -0.689 7.694 8.190 0.321 0.000 0.452 153 E N -3.668 116.496 120.200 -0.060 0.000 2.382 153 E HA -0.168 4.124 4.350 -0.096 0.000 0.190 153 E C -0.006 176.459 176.600 -0.226 0.000 1.125 153 E CA 1.062 57.399 56.400 -0.106 0.000 0.929 153 E CB -0.877 28.793 29.700 -0.050 0.000 1.053 153 E HN -0.608 7.757 8.360 0.008 0.000 0.475 154 K N -2.442 117.721 120.400 -0.396 0.000 2.585 154 K HA 0.071 4.075 4.320 -0.528 0.000 0.210 154 K C 0.091 176.083 176.600 -1.014 0.000 1.504 154 K CA 0.817 56.665 56.287 -0.732 0.000 1.029 154 K CB 2.787 34.715 32.500 -0.954 0.000 1.332 154 K HN -0.497 7.394 8.250 -0.360 0.143 0.569 155 Y N -2.574 117.486 120.300 -0.400 0.000 2.738 155 Y HA 0.305 4.689 4.550 -0.278 0.000 0.249 155 Y C -0.484 175.213 175.900 -0.338 0.000 1.153 155 Y CA -1.488 56.380 58.100 -0.386 0.000 1.165 155 Y CB 0.248 38.373 38.460 -0.559 0.000 1.235 155 Y HN -0.289 7.685 8.280 -0.510 0.000 0.559 156 E N 3.216 123.272 120.200 -0.239 0.000 2.049 156 E HA -0.451 3.596 4.350 -0.505 0.000 0.198 156 E C 1.417 177.853 176.600 -0.273 0.000 1.007 156 E CA 4.396 60.602 56.400 -0.323 0.000 0.809 156 E CB -0.428 29.140 29.700 -0.219 0.000 0.749 156 E HN -0.507 7.699 8.360 -0.256 0.000 0.450 157 K N -3.088 117.223 120.400 -0.148 0.000 2.147 157 K HA -0.308 3.965 4.320 -0.078 0.000 0.205 157 K C 2.962 179.565 176.600 0.006 0.000 1.049 157 K CA 3.105 59.350 56.287 -0.069 0.000 0.936 157 K CB -1.121 31.353 32.500 -0.044 0.000 0.722 157 K HN 0.462 8.626 8.250 -0.143 0.000 0.446 158 Q N -1.052 118.758 119.800 0.017 0.000 2.049 158 Q HA -0.235 4.207 4.340 0.170 0.000 0.198 158 Q C 2.742 178.855 176.000 0.187 0.000 0.971 158 Q CA 3.172 59.051 55.803 0.127 0.000 0.833 158 Q CB 0.164 28.980 28.738 0.129 0.000 0.896 158 Q HN -0.823 7.302 8.270 -0.026 0.129 0.434 159 I N 0.646 121.232 120.570 0.025 0.000 2.226 159 I HA -0.560 3.750 4.170 0.233 0.000 0.245 159 I C 1.548 177.704 176.117 0.066 0.000 1.100 159 I CA 4.185 65.512 61.300 0.045 0.000 1.374 159 I CB -0.246 37.623 38.000 -0.219 0.000 1.057 159 I HN 0.454 8.618 8.210 -0.077 0.000 0.413 160 K N -0.877 119.424 120.400 -0.164 0.000 2.147 160 K HA -0.415 3.731 4.320 -0.290 0.000 0.205 160 K C 1.752 178.342 176.600 -0.016 0.000 1.049 160 K CA 3.293 59.434 56.287 -0.242 0.000 0.936 160 K CB -0.163 32.097 32.500 -0.399 0.000 0.722 160 K HN 0.178 8.256 8.250 -0.287 0.000 0.446 161 H N -2.397 116.693 119.070 0.032 0.000 2.470 161 H HA -0.155 4.442 4.556 0.070 0.000 0.289 161 H C 2.070 177.412 175.328 0.024 0.000 1.033 161 H CA 2.752 58.849 56.048 0.082 0.000 1.331 161 H CB 0.415 30.273 29.762 0.159 0.000 1.414 161 H HN -0.681 7.607 8.280 0.208 0.117 0.545 162 F N 0.714 120.697 119.950 0.054 0.000 2.206 162 F HA -0.134 4.074 4.527 -0.532 0.000 0.298 162 F C 0.965 176.761 175.800 -0.006 0.000 1.090 162 F CA 1.723 59.660 58.000 -0.104 0.000 1.323 162 F CB 0.410 39.477 39.000 0.111 0.000 1.028 162 F HN -0.393 7.997 8.300 0.404 0.152 0.492 163 G N -3.620 105.180 108.800 0.000 0.000 2.559 163 G HA2 -0.253 3.562 3.960 -0.242 0.000 0.216 163 G HA3 -0.253 3.921 3.960 0.356 0.000 0.216 163 G C -0.094 174.819 174.900 0.021 0.000 1.126 163 G CA 0.990 46.106 45.100 0.026 0.000 0.778 163 G HN -0.234 8.193 8.290 0.228 0.000 0.543 164 M N -1.096 118.494 119.600 -0.017 0.000 3.242 164 M HA 0.079 4.539 4.480 -0.032 0.000 0.250 164 M C -1.513 174.676 176.300 -0.184 0.000 1.239 164 M CA 0.055 55.313 55.300 -0.070 0.000 1.205 164 M CB -1.307 31.254 32.600 -0.065 0.000 1.189 164 M HN -0.893 7.203 8.290 -0.037 0.172 0.531 165 L N -3.395 117.696 121.223 -0.221 0.000 2.170 165 L HA 0.595 4.820 4.340 -0.192 0.000 0.247 165 L C -0.995 175.756 176.870 -0.199 0.000 1.078 165 L CA -2.276 52.431 54.840 -0.222 0.000 0.936 165 L CB 2.428 44.327 42.059 -0.267 0.000 1.528 165 L HN -0.945 7.058 8.230 -0.230 0.090 0.455 166 R N -2.910 117.466 120.500 -0.206 0.000 1.905 166 R HA 0.046 4.472 4.340 -0.125 -0.161 0.071 166 R C -1.139 174.890 176.300 -0.451 0.000 0.819 166 R CA 0.037 55.951 56.100 -0.310 0.000 2.878 166 R CB 2.172 32.197 30.300 -0.460 0.000 1.157 166 R HN 0.109 8.267 8.270 -0.186 0.000 0.526 167 R N 0.092 120.378 120.500 -0.357 0.000 2.679 167 R HA -0.006 3.870 4.340 -0.773 0.000 0.269 167 R C 0.780 176.908 176.300 -0.287 0.000 1.076 167 R CA 0.183 56.017 56.100 -0.444 0.000 1.160 167 R CB 0.815 30.988 30.300 -0.213 0.000 1.054 167 R HN -0.029 8.094 8.270 -0.245 0.000 0.507 168 W N 0.676 122.061 121.300 0.142 0.000 2.423 168 W HA -0.243 4.672 4.660 0.424 0.000 0.321 168 W C 1.480 177.940 176.519 -0.097 0.000 1.180 168 W CA 2.764 60.223 57.345 0.190 0.000 1.322 168 W CB -0.454 29.117 29.460 0.186 0.000 1.174 168 W HN 0.650 8.511 8.180 -0.532 0.000 0.470 169 D N -2.660 117.831 120.400 0.152 0.000 2.219 169 D HA -0.341 4.221 4.640 -0.130 0.000 0.205 169 D C 1.858 178.128 176.300 -0.050 0.000 0.970 169 D CA 3.961 57.950 54.000 -0.018 0.000 0.851 169 D CB -0.719 40.105 40.800 0.040 0.000 0.943 169 D HN 0.099 8.622 8.370 0.254 0.000 0.488 170 D N -0.110 120.285 120.400 -0.008 0.000 2.084 170 D HA -0.175 4.488 4.640 0.040 0.000 0.194 170 D C 2.126 178.461 176.300 0.058 0.000 0.990 170 D CA 3.644 57.656 54.000 0.021 0.000 0.826 170 D CB 0.143 40.944 40.800 0.001 0.000 0.971 170 D HN 0.145 8.495 8.370 0.008 0.025 0.453 171 S N -0.506 115.211 115.700 0.029 0.000 2.453 171 S HA -0.252 4.376 4.470 0.264 0.000 0.231 171 S C 1.522 176.166 174.600 0.073 0.000 1.005 171 S CA 3.210 61.505 58.200 0.159 0.000 0.949 171 S CB 0.068 63.415 63.200 0.245 0.000 0.774 171 S HN -0.546 7.759 8.310 -0.008 0.000 0.510 172 Q N 3.071 122.659 119.800 -0.354 0.000 2.050 172 Q HA -0.406 3.563 4.340 -0.617 0.000 0.202 172 Q C 1.591 177.579 176.000 -0.020 0.000 0.980 172 Q CA 3.453 58.960 55.803 -0.493 0.000 0.840 172 Q CB -0.112 28.220 28.738 -0.676 0.000 0.898 172 Q HN -0.168 7.745 8.270 -0.380 0.129 0.424 173 K N -0.514 119.895 120.400 0.016 0.000 2.097 173 K HA -0.304 4.056 4.320 0.066 0.000 0.205 173 K C 1.932 178.600 176.600 0.114 0.000 1.050 173 K CA 3.223 59.553 56.287 0.071 0.000 0.938 173 K CB -0.283 32.250 32.500 0.055 0.000 0.718 173 K HN -0.321 7.914 8.250 -0.025 0.000 0.442 174 Y N -0.074 120.264 120.300 0.064 0.000 2.274 174 Y HA -0.359 4.222 4.550 0.052 0.000 0.290 174 Y C 2.170 178.075 175.900 0.008 0.000 1.145 174 Y CA 3.708 61.856 58.100 0.081 0.000 1.203 174 Y CB 0.193 38.776 38.460 0.204 0.000 0.984 174 Y HN -0.610 7.757 8.280 0.290 0.088 0.533 175 L N -3.257 118.093 121.223 0.213 0.000 2.270 175 L HA -0.285 3.963 4.340 -0.154 0.000 0.210 175 L C 1.438 178.292 176.870 -0.028 0.000 1.104 175 L CA 1.998 56.868 54.840 0.050 0.000 0.804 175 L CB -0.140 42.097 42.059 0.297 0.000 0.937 175 L HN -0.118 8.167 8.230 0.293 0.120 0.450 176 S N 0.240 116.062 115.700 0.203 0.000 2.371 176 S HA -0.245 4.435 4.470 0.350 0.000 0.224 176 S C 2.118 176.710 174.600 -0.013 0.000 1.029 176 S CA 3.720 62.050 58.200 0.217 0.000 0.978 176 S CB -0.333 63.010 63.200 0.238 0.000 0.833 176 S HN -0.137 8.181 8.310 0.230 0.130 0.466 177 D N 0.205 120.555 120.400 -0.083 0.000 2.224 177 D HA -0.112 4.471 4.640 -0.094 0.000 0.205 177 D C 0.065 176.204 176.300 -0.267 0.000 0.965 177 D CA 2.315 56.223 54.000 -0.154 0.000 0.852 177 D CB 0.400 41.091 40.800 -0.183 0.000 0.947 177 D HN 0.286 8.512 8.370 -0.054 0.112 0.494 178 N N -1.319 117.140 118.700 -0.401 0.000 2.757 178 N HA 0.202 4.473 4.740 -0.782 0.000 0.296 178 N C -0.302 174.762 175.510 -0.744 0.000 1.874 178 N CA -0.636 51.986 53.050 -0.713 0.000 0.885 178 N CB 1.021 39.073 38.487 -0.725 0.000 1.242 178 N HN -0.653 7.402 8.380 -0.333 0.126 0.488 179 V N 3.775 123.363 119.914 -0.544 0.000 2.867 179 V HA -0.371 3.486 4.120 -0.679 -0.144 0.260 179 V C 1.267 177.109 176.094 -0.421 0.000 1.099 179 V CA 2.566 64.556 62.300 -0.517 0.000 1.122 179 V CB 0.434 32.041 31.823 -0.360 0.000 0.708 179 V HN 0.358 8.306 8.190 -0.402 0.000 0.490 180 H N -3.686 115.230 119.070 -0.257 0.000 2.556 180 H HA -0.067 4.388 4.556 -0.168 0.000 0.268 180 H C 0.687 175.917 175.328 -0.163 0.000 0.996 180 H CA 1.171 57.088 56.048 -0.217 0.000 1.157 180 H CB -1.119 28.472 29.762 -0.284 0.000 1.355 180 H HN 0.111 7.842 8.280 -0.821 0.056 0.597 181 L N -0.335 120.688 121.223 -0.334 0.000 2.529 181 L HA 0.105 4.542 4.340 0.162 0.000 0.223 181 L C -0.466 176.295 176.870 -0.181 0.000 1.113 181 L CA 0.046 54.785 54.840 -0.170 0.000 0.861 181 L CB 0.390 42.223 42.059 -0.378 0.000 1.012 181 L HN 0.048 7.742 8.230 -0.576 0.190 0.461 182 V N 1.855 121.620 119.914 -0.249 0.000 2.242 182 V HA 0.024 4.046 4.120 -0.164 0.000 0.242 182 V C -0.848 175.147 176.094 -0.165 0.000 1.240 182 V CA 0.352 62.532 62.300 -0.201 0.000 1.211 182 V CB -2.913 28.762 31.823 -0.248 0.000 1.338 182 V HN -0.767 7.195 8.190 -0.306 0.044 0.499 183 C N 4.015 123.217 119.300 -0.164 0.000 3.236 183 C HA 0.197 4.537 4.460 -0.200 0.000 0.312 183 C C -0.002 174.886 174.990 -0.170 0.000 1.374 183 C CA -1.223 57.649 59.018 -0.242 0.000 1.455 183 C CB 3.904 31.310 27.740 -0.558 0.000 1.834 183 C HN -0.078 8.054 8.230 -0.119 0.026 0.460 184 E N 2.174 122.263 120.200 -0.185 0.000 2.072 184 E HA -0.394 3.920 4.350 -0.061 0.000 0.190 184 E C 1.657 178.187 176.600 -0.117 0.000 0.982 184 E CA 4.063 60.392 56.400 -0.119 0.000 0.803 184 E CB 0.091 29.729 29.700 -0.104 0.000 0.755 184 E HN 0.646 8.875 8.360 -0.219 0.000 0.453 185 E N -1.149 118.906 120.200 -0.242 0.000 2.097 185 E HA -0.365 3.916 4.350 -0.116 0.000 0.196 185 E C 2.263 178.925 176.600 0.103 0.000 1.000 185 E CA 3.904 60.228 56.400 -0.127 0.000 0.804 185 E CB -1.250 28.334 29.700 -0.193 0.000 0.740 185 E HN 0.447 8.575 8.360 -0.386 0.000 0.454 186 T N 0.560 115.182 114.554 0.112 0.000 2.652 186 T HA -0.397 4.141 4.350 0.313 0.000 0.267 186 T C 1.653 176.516 174.700 0.271 0.000 1.039 186 T CA 4.304 66.549 62.100 0.242 0.000 1.153 186 T CB -0.833 68.144 68.868 0.181 0.000 0.863 186 T HN -0.128 8.083 8.240 -0.036 0.008 0.428 187 A N 1.139 124.064 122.820 0.176 0.000 1.933 187 A HA -0.373 4.069 4.320 0.204 0.000 0.218 187 A C 1.823 179.514 177.584 0.179 0.000 1.175 187 A CA 3.066 55.201 52.037 0.163 0.000 0.628 187 A CB -0.792 18.254 19.000 0.077 0.000 0.814 187 A HN -0.599 7.613 8.150 0.103 0.000 0.444 188 N N -0.944 117.848 118.700 0.154 0.000 2.084 188 N HA -0.347 4.476 4.740 0.139 0.000 0.190 188 N C 1.697 177.334 175.510 0.211 0.000 1.030 188 N CA 3.846 56.988 53.050 0.152 0.000 0.849 188 N CB 0.170 38.715 38.487 0.096 0.000 1.012 188 N HN -0.182 8.182 8.380 0.113 0.084 0.423 189 Y N 1.581 121.968 120.300 0.146 0.000 2.165 189 Y HA -0.404 4.234 4.550 0.146 0.000 0.286 189 Y C 1.814 177.859 175.900 0.241 0.000 1.155 189 Y CA 4.067 62.267 58.100 0.168 0.000 1.164 189 Y CB 0.152 38.705 38.460 0.154 0.000 0.978 189 Y HN 0.188 8.684 8.280 0.360 0.000 0.513 190 L N -2.563 118.910 121.223 0.416 0.000 2.079 190 L HA -0.496 4.161 4.340 0.530 0.000 0.210 190 L C 2.068 179.112 176.870 0.288 0.000 1.081 190 L CA 3.310 58.389 54.840 0.398 0.000 0.752 190 L CB -0.506 41.768 42.059 0.359 0.000 0.896 190 L HN -0.400 8.101 8.230 0.452 0.000 0.433 191 V N -0.183 119.889 119.914 0.263 0.000 2.223 191 V HA -0.613 3.721 4.120 0.358 0.000 0.244 191 V C 2.002 178.166 176.094 0.116 0.000 1.045 191 V CA 4.215 66.671 62.300 0.260 0.000 1.000 191 V CB -0.378 31.608 31.823 0.272 0.000 0.635 191 V HN -0.638 7.698 8.190 0.255 0.008 0.445 192 I N -1.071 119.541 120.570 0.070 0.000 2.143 192 I HA -0.473 3.705 4.170 0.013 0.000 0.245 192 I C 2.272 178.399 176.117 0.017 0.000 1.068 192 I CA 3.243 64.546 61.300 0.005 0.000 1.326 192 I CB -1.489 36.481 38.000 -0.050 0.000 1.028 192 I HN -0.504 7.762 8.210 0.095 0.000 0.412 193 W N -0.153 120.987 121.300 -0.268 0.000 2.379 193 W HA -0.278 4.237 4.660 -0.243 0.000 0.307 193 W C 2.308 178.769 176.519 -0.097 0.000 1.200 193 W CA 3.073 60.276 57.345 -0.236 0.000 1.297 193 W CB -0.531 28.757 29.460 -0.287 0.000 1.140 193 W HN 0.277 8.347 8.180 -0.001 0.109 0.507 194 C N -0.968 118.316 119.300 -0.027 0.000 2.413 194 C HA -0.590 3.686 4.460 -0.306 0.000 0.276 194 C C 2.294 177.196 174.990 -0.147 0.000 1.236 194 C CA 6.132 65.060 59.018 -0.149 0.000 1.735 194 C CB -0.478 27.247 27.740 -0.025 0.000 2.031 194 C HN 0.369 8.498 8.230 0.116 0.171 0.474 195 I N -1.109 119.407 120.570 -0.090 0.000 2.264 195 I HA -0.534 3.565 4.170 -0.119 0.000 0.248 195 I C 1.891 177.962 176.117 -0.077 0.000 1.111 195 I CA 4.422 65.668 61.300 -0.091 0.000 1.382 195 I CB -0.515 37.447 38.000 -0.062 0.000 1.060 195 I HN 0.350 8.533 8.210 -0.045 0.000 0.418 196 D N 0.007 120.374 120.400 -0.054 0.000 2.149 196 D HA -0.152 4.473 4.640 -0.024 0.000 0.201 196 D C 2.371 178.625 176.300 -0.077 0.000 0.972 196 D CA 3.818 57.800 54.000 -0.030 0.000 0.835 196 D CB 0.250 41.077 40.800 0.045 0.000 0.966 196 D HN -0.725 7.521 8.370 -0.037 0.102 0.476 197 L N -0.703 120.416 121.223 -0.174 0.000 2.083 197 L HA -0.276 3.952 4.340 -0.187 0.000 0.209 197 L C 2.166 178.941 176.870 -0.160 0.000 1.083 197 L CA 2.817 57.518 54.840 -0.232 0.000 0.752 197 L CB -0.039 41.758 42.059 -0.436 0.000 0.899 197 L HN 0.094 8.112 8.230 -0.212 0.085 0.433 198 E N -0.657 119.457 120.200 -0.144 0.000 2.077 198 E HA -0.273 4.008 4.350 -0.115 0.000 0.193 198 E C 2.985 179.536 176.600 -0.082 0.000 0.989 198 E CA 2.804 59.136 56.400 -0.113 0.000 0.800 198 E CB -0.483 29.149 29.700 -0.114 0.000 0.746 198 E HN -0.241 8.015 8.360 -0.154 0.012 0.452 199 V N 0.358 120.230 119.914 -0.070 0.000 2.427 199 V HA -0.322 3.770 4.120 -0.047 0.000 0.248 199 V C 1.690 177.759 176.094 -0.042 0.000 1.051 199 V CA 3.098 65.369 62.300 -0.049 0.000 1.048 199 V CB -0.479 31.322 31.823 -0.036 0.000 0.666 199 V HN -0.659 7.485 8.190 -0.076 0.000 0.456 200 E N -1.569 118.603 120.200 -0.047 0.000 2.511 200 E HA -0.104 4.231 4.350 -0.024 0.000 0.196 200 E C -0.745 175.829 176.600 -0.044 0.000 1.066 200 E CA 0.014 56.392 56.400 -0.037 0.000 0.871 200 E CB -0.044 29.637 29.700 -0.033 0.000 0.863 200 E HN -0.622 7.598 8.360 -0.059 0.105 0.520 201 E N -6.893 113.275 120.200 -0.054 0.000 2.868 201 E HA -0.430 3.963 4.350 -0.058 -0.078 0.278 201 E C -0.614 175.948 176.600 -0.063 0.000 1.009 201 E CA 1.338 57.706 56.400 -0.054 0.000 0.856 201 E CB -2.454 27.223 29.700 -0.040 0.000 1.428 201 E HN -0.264 7.830 8.360 -0.059 0.230 0.423 202 K N -1.160 119.190 120.400 -0.084 0.000 3.129 202 K HA 0.222 4.493 4.320 -0.080 0.000 0.241 202 K C 0.292 176.819 176.600 -0.123 0.000 1.239 202 K CA -1.459 54.768 56.287 -0.100 0.000 1.239 202 K CB -0.812 31.616 32.500 -0.121 0.000 1.347 202 K HN 0.198 8.360 8.250 -0.091 0.033 0.435 203 C N -1.372 117.869 119.300 -0.099 0.000 2.409 203 C HA -0.276 4.116 4.460 -0.113 0.000 0.288 203 C C 1.816 176.748 174.990 -0.098 0.000 1.395 203 C CA 2.175 61.134 59.018 -0.098 0.000 1.792 203 C CB -0.798 26.896 27.740 -0.076 0.000 1.847 203 C HN -0.443 7.638 8.230 -0.082 0.099 0.534 204 A N 0.087 122.851 122.820 -0.093 0.000 1.929 204 A HA -0.140 4.134 4.320 -0.077 0.000 0.216 204 A C 1.447 178.963 177.584 -0.112 0.000 1.176 204 A CA 2.600 54.584 52.037 -0.088 0.000 0.628 204 A CB -0.575 18.381 19.000 -0.073 0.000 0.816 204 A HN 0.015 8.053 8.150 -0.090 0.059 0.444 205 L N -1.031 120.104 121.223 -0.147 0.000 2.209 205 L HA -0.067 4.176 4.340 -0.163 0.000 0.207 205 L C 1.452 178.182 176.870 -0.235 0.000 1.094 205 L CA 2.165 56.886 54.840 -0.198 0.000 0.790 205 L CB 0.071 41.977 42.059 -0.255 0.000 0.932 205 L HN -0.577 7.474 8.230 -0.145 0.092 0.447 206 M N -0.146 119.321 119.600 -0.221 0.000 2.149 206 M HA -0.381 3.941 4.480 -0.263 0.000 0.261 206 M C 1.927 178.160 176.300 -0.112 0.000 1.064 206 M CA 2.935 58.117 55.300 -0.198 0.000 1.102 206 M CB -0.977 31.522 32.600 -0.170 0.000 1.369 206 M HN -0.377 7.793 8.290 -0.200 0.000 0.408 207 E N -3.564 116.581 120.200 -0.092 0.000 2.153 207 E HA -0.353 3.982 4.350 -0.025 0.000 0.194 207 E C 2.564 179.145 176.600 -0.032 0.000 0.988 207 E CA 3.386 59.757 56.400 -0.049 0.000 0.811 207 E CB -0.610 29.058 29.700 -0.053 0.000 0.746 207 E HN -0.475 7.806 8.360 -0.107 0.015 0.466 208 Q N -1.976 117.781 119.800 -0.072 0.000 2.123 208 Q HA -0.119 4.184 4.340 -0.062 0.000 0.196 208 Q C 2.640 178.622 176.000 -0.030 0.000 0.958 208 Q CA 1.745 57.505 55.803 -0.071 0.000 0.841 208 Q CB -0.018 28.649 28.738 -0.118 0.000 0.915 208 Q HN -0.599 7.484 8.270 -0.104 0.125 0.455 209 V N 1.617 121.492 119.914 -0.065 0.000 2.392 209 V HA -0.343 3.989 4.120 0.003 -0.211 0.249 209 V C 2.102 178.232 176.094 0.060 0.000 1.059 209 V CA 2.746 65.037 62.300 -0.014 0.000 1.051 209 V CB -1.371 30.399 31.823 -0.088 0.000 0.658 209 V HN 0.057 8.173 8.190 -0.124 0.000 0.455 210 A N -1.503 121.370 122.820 0.088 0.000 1.972 210 A HA -0.287 4.167 4.320 0.224 0.000 0.219 210 A C 1.160 178.765 177.584 0.035 0.000 1.169 210 A CA 2.793 54.922 52.037 0.154 0.000 0.635 210 A CB -0.660 18.489 19.000 0.249 0.000 0.810 210 A HN -0.295 7.879 8.150 0.047 0.004 0.446 211 H N -3.756 115.292 119.070 -0.037 0.000 2.563 211 H HA -0.104 4.422 4.556 -0.050 0.000 0.272 211 H C 0.526 175.870 175.328 0.027 0.000 1.005 211 H CA 2.295 58.335 56.048 -0.014 0.000 1.171 211 H CB -0.133 29.622 29.762 -0.013 0.000 1.351 211 H HN -0.406 7.821 8.280 0.146 0.140 0.602 212 Q N -2.987 116.834 119.800 0.034 0.000 2.391 212 Q HA 0.235 4.550 4.340 -0.042 0.000 0.243 212 Q C 1.347 177.341 176.000 -0.009 0.000 0.874 212 Q CA 1.041 56.804 55.803 -0.068 0.000 0.950 212 Q CB 1.702 30.287 28.738 -0.255 0.000 1.103 212 Q HN -0.333 7.710 8.270 0.038 0.249 0.544 213 T N 4.543 119.081 114.554 -0.027 0.000 2.812 213 T HA -0.289 4.086 4.350 0.041 0.000 0.264 213 T C 1.958 176.546 174.700 -0.186 0.000 1.042 213 T CA 5.000 67.052 62.100 -0.081 0.000 1.140 213 T CB -0.039 68.717 68.868 -0.186 0.000 0.870 213 T HN -0.156 7.960 8.240 -0.020 0.112 0.445 214 I N 0.792 121.195 120.570 -0.278 0.000 2.394 214 I HA -0.194 4.026 4.170 -0.244 -0.197 0.251 214 I C 2.166 178.270 176.117 -0.022 0.000 1.136 214 I CA 2.265 63.414 61.300 -0.253 0.000 1.425 214 I CB -1.363 36.304 38.000 -0.554 0.000 1.079 214 I HN 0.071 8.109 8.210 -0.286 0.000 0.425 215 V N 0.828 120.760 119.914 0.030 0.000 2.295 215 V HA -0.434 3.477 4.120 -0.348 0.000 0.246 215 V C 2.060 178.065 176.094 -0.149 0.000 1.049 215 V CA 4.317 66.560 62.300 -0.096 0.000 1.024 215 V CB -0.966 30.925 31.823 0.112 0.000 0.648 215 V HN -0.347 7.835 8.190 0.014 0.017 0.447 216 M N -0.080 119.554 119.600 0.057 0.000 2.099 216 M HA -0.396 4.145 4.480 0.102 0.000 0.262 216 M C 1.861 178.170 176.300 0.015 0.000 1.067 216 M CA 2.643 57.998 55.300 0.092 0.000 1.124 216 M CB -0.625 32.092 32.600 0.194 0.000 1.353 216 M HN -0.555 7.792 8.290 0.094 0.000 0.410 217 Q N -0.677 119.128 119.800 0.008 0.000 2.050 217 Q HA -0.392 3.938 4.340 -0.016 0.000 0.202 217 Q C 2.659 178.664 176.000 0.010 0.000 0.980 217 Q CA 3.403 59.206 55.803 -0.001 0.000 0.840 217 Q CB -0.117 28.604 28.738 -0.027 0.000 0.898 217 Q HN 0.006 8.275 8.270 -0.003 0.000 0.424 218 F N 0.073 119.913 119.950 -0.183 0.000 2.102 218 F HA -0.290 4.188 4.527 -0.080 0.000 0.298 218 F C 2.246 177.927 175.800 -0.199 0.000 1.105 218 F CA 4.246 62.135 58.000 -0.186 0.000 1.239 218 F CB -0.181 38.664 39.000 -0.258 0.000 0.991 218 F HN 0.313 8.648 8.300 0.249 0.114 0.474 219 I N -0.224 120.252 120.570 -0.157 0.000 2.163 219 I HA -0.649 3.504 4.170 -0.028 0.000 0.243 219 I C 1.986 178.108 176.117 0.008 0.000 1.085 219 I CA 4.665 65.919 61.300 -0.078 0.000 1.347 219 I CB -0.131 37.838 38.000 -0.052 0.000 1.044 219 I HN 0.279 8.335 8.210 -0.256 0.000 0.408 220 L N -1.535 119.682 121.223 -0.010 0.000 2.042 220 L HA -0.509 3.833 4.340 0.005 0.000 0.210 220 L C 2.053 178.912 176.870 -0.020 0.000 1.076 220 L CA 3.750 58.584 54.840 -0.009 0.000 0.749 220 L CB -0.747 41.300 42.059 -0.020 0.000 0.893 220 L HN 0.158 8.375 8.230 -0.022 0.000 0.432 221 E N -0.047 120.122 120.200 -0.053 0.000 2.047 221 E HA -0.356 3.957 4.350 -0.062 0.000 0.191 221 E C 2.444 179.019 176.600 -0.042 0.000 0.987 221 E CA 3.312 59.664 56.400 -0.080 0.000 0.799 221 E CB 0.214 29.805 29.700 -0.183 0.000 0.752 221 E HN -0.143 8.178 8.360 -0.065 0.000 0.449 222 L N -0.077 121.141 121.223 -0.010 0.000 1.990 222 L HA -0.412 3.960 4.340 0.053 0.000 0.213 222 L C 1.844 178.744 176.870 0.050 0.000 1.072 222 L CA 3.373 58.248 54.840 0.059 0.000 0.755 222 L CB -0.442 41.712 42.059 0.158 0.000 0.889 222 L HN 0.422 8.520 8.230 -0.025 0.117 0.432 223 A N -2.133 120.718 122.820 0.052 0.000 1.902 223 A HA -0.404 3.953 4.320 0.061 0.000 0.217 223 A C 1.906 179.507 177.584 0.028 0.000 1.181 223 A CA 3.362 55.430 52.037 0.052 0.000 0.623 223 A CB -0.721 18.318 19.000 0.065 0.000 0.818 223 A HN 0.410 8.485 8.150 0.053 0.107 0.443 224 K N -1.545 118.863 120.400 0.012 0.000 2.063 224 K HA -0.375 3.949 4.320 0.006 0.000 0.208 224 K C 2.788 179.389 176.600 0.002 0.000 1.048 224 K CA 3.040 59.328 56.287 0.003 0.000 0.928 224 K CB -0.083 32.412 32.500 -0.009 0.000 0.713 224 K HN 0.115 8.262 8.250 0.008 0.108 0.442 225 S N 0.470 116.170 115.700 -0.000 0.000 2.382 225 S HA -0.273 4.195 4.470 -0.004 0.000 0.228 225 S C 1.816 176.421 174.600 0.007 0.000 1.027 225 S CA 3.830 62.030 58.200 0.000 0.000 0.991 225 S CB -0.206 62.993 63.200 -0.001 0.000 0.823 225 S HN 0.153 8.354 8.310 -0.004 0.107 0.469 226 L N -1.583 119.649 121.223 0.015 0.000 2.376 226 L HA -0.212 4.135 4.340 0.012 0.000 0.219 226 L C -0.271 176.607 176.870 0.014 0.000 1.133 226 L CA 1.233 56.083 54.840 0.016 0.000 0.816 226 L CB 0.052 42.126 42.059 0.025 0.000 0.933 226 L HN -0.530 7.612 8.230 0.019 0.100 0.449 227 K N -5.622 114.785 120.400 0.013 0.000 3.167 227 K HA -0.392 4.011 4.320 0.009 -0.078 0.272 227 K C -1.144 175.465 176.600 0.015 0.000 1.137 227 K CA 0.994 57.287 56.287 0.011 0.000 0.800 227 K CB -2.420 30.085 32.500 0.008 0.000 1.253 227 K HN -0.358 7.697 8.250 0.012 0.203 0.497 228 V N -2.547 117.380 119.914 0.022 0.000 3.078 228 V HA 0.206 4.340 4.120 0.023 0.000 0.311 228 V C -1.285 174.828 176.094 0.033 0.000 1.138 228 V CA -1.800 60.516 62.300 0.028 0.000 1.007 228 V CB 2.837 34.681 31.823 0.034 0.000 1.045 228 V HN -0.429 7.776 8.190 0.024 0.000 0.432 229 D N 2.690 123.110 120.400 0.033 0.000 2.493 229 D HA 0.049 4.700 4.640 0.019 0.000 0.240 229 D C 0.728 177.061 176.300 0.055 0.000 1.142 229 D CA -1.276 52.743 54.000 0.031 0.000 0.872 229 D CB 1.189 42.003 40.800 0.025 0.000 1.173 229 D HN 0.068 8.457 8.370 0.032 0.000 0.467 230 P HA -0.127 4.357 4.420 0.106 0.000 0.218 230 P C 1.612 178.980 177.300 0.113 0.000 1.148 230 P CA 1.861 65.005 63.100 0.074 0.000 0.822 230 P CB 0.320 32.033 31.700 0.022 0.000 0.784 231 R N -2.736 117.776 120.500 0.020 0.000 2.293 231 R HA -0.218 3.952 4.340 -0.284 0.000 0.219 231 R C 1.054 177.465 176.300 0.185 0.000 1.091 231 R CA 2.209 58.274 56.100 -0.058 0.000 1.004 231 R CB -0.334 29.904 30.300 -0.103 0.000 0.865 231 R HN 0.008 8.540 8.270 -0.005 -0.265 0.469 232 A N -3.184 119.770 122.820 0.225 0.000 2.382 232 A HA 0.242 4.741 4.320 0.299 0.000 0.228 232 A C -0.234 177.487 177.584 0.228 0.000 1.217 232 A CA 0.015 52.194 52.037 0.236 0.000 0.923 232 A CB 1.546 20.620 19.000 0.123 0.000 0.979 232 A HN -0.182 7.874 8.150 0.155 0.187 0.515 233 C N -0.380 119.078 119.300 0.263 0.000 2.975 233 C HA 0.366 5.100 4.460 0.124 -0.200 0.234 233 C C -0.771 174.382 174.990 0.271 0.000 1.666 233 C CA -0.554 58.578 59.018 0.189 0.000 1.534 233 C CB 0.328 28.142 27.740 0.122 0.000 2.642 233 C HN -0.516 7.683 8.230 0.280 0.199 0.516 234 F N -2.019 118.005 119.950 0.124 0.000 2.746 234 F HA 0.266 4.886 4.527 0.156 0.000 0.313 234 F C -0.988 175.012 175.800 0.334 0.000 1.095 234 F CA -1.470 56.642 58.000 0.188 0.000 1.224 234 F CB 0.218 39.317 39.000 0.165 0.000 1.060 234 F HN -0.530 7.995 8.300 0.375 0.000 0.584 235 R N -0.532 119.728 120.500 -0.401 0.000 2.223 235 R HA -0.146 4.231 4.340 0.062 0.000 0.198 235 R C 1.283 177.613 176.300 0.050 0.000 0.984 235 R CA 2.429 58.404 56.100 -0.208 0.000 1.018 235 R CB 0.848 30.883 30.300 -0.441 0.000 0.945 235 R HN -0.037 7.984 8.270 -0.416 0.000 0.479 236 Q N -0.962 118.851 119.800 0.021 0.000 2.224 236 Q HA -0.253 4.072 4.340 -0.024 0.000 0.203 236 Q C 2.122 178.132 176.000 0.017 0.000 0.970 236 Q CA 2.090 57.899 55.803 0.010 0.000 0.865 236 Q CB -0.697 28.041 28.738 0.001 0.000 0.922 236 Q HN -0.107 8.163 8.270 -0.001 0.000 0.445 237 F N 1.373 121.280 119.950 -0.071 0.000 2.102 237 F HA -0.252 4.260 4.527 -0.026 0.000 0.298 237 F C 0.509 176.159 175.800 -0.249 0.000 1.105 237 F CA 2.996 60.908 58.000 -0.146 0.000 1.239 237 F CB -0.197 38.651 39.000 -0.255 0.000 0.991 237 F HN -0.198 8.212 8.300 0.228 0.027 0.474 238 F N -5.568 114.349 119.950 -0.055 0.000 2.604 238 F HA -0.231 4.060 4.527 -0.392 0.000 0.298 238 F C 0.913 176.571 175.800 -0.237 0.000 1.131 238 F CA 2.501 60.397 58.000 -0.173 0.000 1.457 238 F CB -0.457 38.588 39.000 0.075 0.000 1.095 238 F HN -0.774 7.605 8.300 0.131 0.000 0.574 239 T N 0.614 115.127 114.554 -0.068 0.000 2.894 239 T HA -0.234 4.069 4.350 -0.079 0.000 0.258 239 T C 1.247 175.815 174.700 -0.221 0.000 1.043 239 T CA 3.333 65.365 62.100 -0.114 0.000 1.141 239 T CB 0.107 68.922 68.868 -0.088 0.000 0.873 239 T HN -0.609 7.413 8.240 -0.044 0.192 0.449 240 K N 0.781 120.990 120.400 -0.317 0.000 2.486 240 K HA -0.083 4.039 4.320 -0.330 0.000 0.194 240 K C 0.614 176.987 176.600 -0.377 0.000 1.033 240 K CA 0.412 56.453 56.287 -0.409 0.000 1.004 240 K CB -0.504 31.561 32.500 -0.726 0.000 0.798 240 K HN -0.395 7.669 8.250 -0.310 0.000 0.495 241 I N -3.975 116.304 120.570 -0.485 0.000 3.059 241 I HA -0.215 3.622 4.170 -0.556 0.000 0.270 241 I C 0.540 176.346 176.117 -0.519 0.000 1.238 241 I CA 0.225 61.135 61.300 -0.650 0.000 1.478 241 I CB -0.023 37.315 38.000 -1.104 0.000 1.097 241 I HN -0.665 7.073 8.210 -0.482 0.183 0.455 242 K N -3.012 117.176 120.400 -0.353 0.000 2.335 242 K HA 0.032 4.193 4.320 -0.265 0.000 0.195 242 K C 0.157 176.652 176.600 -0.174 0.000 1.058 242 K CA 0.509 56.651 56.287 -0.243 0.000 0.988 242 K CB 1.250 33.648 32.500 -0.170 0.000 0.880 242 K HN -0.706 7.206 8.250 -0.320 0.146 0.513 243 T N 3.394 117.839 114.554 -0.181 0.000 2.923 243 T HA -0.223 4.056 4.350 -0.118 0.000 0.320 243 T C 0.242 174.875 174.700 -0.112 0.000 1.074 243 T CA 1.914 63.928 62.100 -0.142 0.000 1.131 243 T CB 0.599 69.365 68.868 -0.169 0.000 1.058 243 T HN -0.756 7.354 8.240 -0.217 0.000 0.535 244 A N 1.723 124.495 122.820 -0.080 0.000 2.239 244 A HA -0.180 4.103 4.320 -0.061 0.000 0.209 244 A C -0.143 177.413 177.584 -0.045 0.000 1.171 244 A CA 0.999 53.001 52.037 -0.058 0.000 0.768 244 A CB 0.175 19.149 19.000 -0.043 0.000 0.790 244 A HN 0.189 8.294 8.150 -0.075 0.000 0.478 245 D N -2.288 118.083 120.400 -0.050 0.000 2.416 245 D HA -0.082 4.551 4.640 -0.012 0.000 0.240 245 D C 0.316 176.617 176.300 0.001 0.000 1.250 245 D CA -0.556 53.432 54.000 -0.021 0.000 0.967 245 D CB -0.874 39.910 40.800 -0.025 0.000 1.059 245 D HN 0.019 8.260 8.370 -0.071 0.086 0.512 246 R N 5.231 125.733 120.500 0.004 0.000 2.280 246 R HA -0.257 4.078 4.340 -0.009 0.000 0.207 246 R C 1.529 177.856 176.300 0.045 0.000 1.043 246 R CA 1.607 57.713 56.100 0.011 0.000 1.006 246 R CB 0.036 30.341 30.300 0.008 0.000 0.885 246 R HN 0.027 8.297 8.270 -0.000 0.000 0.467 247 Q N 0.423 120.262 119.800 0.064 0.000 2.084 247 Q HA -0.341 4.039 4.340 0.066 0.000 0.202 247 Q C 1.716 177.796 176.000 0.133 0.000 0.978 247 Q CA 3.546 59.401 55.803 0.086 0.000 0.844 247 Q CB -0.191 28.596 28.738 0.082 0.000 0.898 247 Q HN -0.228 8.221 8.270 0.051 -0.148 0.426 248 Y N 0.347 120.657 120.300 0.016 0.000 2.242 248 Y HA -0.325 4.293 4.550 0.114 0.000 0.291 248 Y C 1.642 177.569 175.900 0.046 0.000 1.137 248 Y CA 3.192 61.320 58.100 0.046 0.000 1.181 248 Y CB -0.018 38.428 38.460 -0.023 0.000 0.989 248 Y HN -0.721 7.692 8.280 0.221 0.000 0.527 249 M N -1.077 118.549 119.600 0.044 0.000 2.175 249 M HA -0.433 3.969 4.480 -0.130 0.000 0.264 249 M C 1.944 178.283 176.300 0.065 0.000 1.063 249 M CA 3.573 58.856 55.300 -0.029 0.000 1.119 249 M CB -0.186 32.375 32.600 -0.065 0.000 1.377 249 M HN -0.504 7.744 8.290 0.091 0.096 0.415 250 E N -0.702 119.533 120.200 0.057 0.000 2.072 250 E HA -0.225 4.164 4.350 0.066 0.000 0.191 250 E C 2.448 179.082 176.600 0.056 0.000 0.985 250 E CA 2.598 59.034 56.400 0.060 0.000 0.801 250 E CB -0.636 29.095 29.700 0.051 0.000 0.750 250 E HN 0.459 8.664 8.360 0.054 0.188 0.452 251 G N -1.437 107.402 108.800 0.066 0.000 2.442 251 G HA2 -0.299 3.717 3.960 0.094 0.000 0.219 251 G HA3 -0.299 3.735 3.960 0.124 0.000 0.219 251 G C 1.023 176.000 174.900 0.129 0.000 1.141 251 G CA 2.117 47.280 45.100 0.105 0.000 0.763 251 G HN 0.314 8.535 8.290 0.064 0.108 0.554 252 F N 2.422 122.250 119.950 -0.203 0.000 2.186 252 F HA -0.343 3.595 4.527 -0.982 0.000 0.299 252 F C 0.799 176.436 175.800 -0.271 0.000 1.090 252 F CA 3.033 60.703 58.000 -0.551 0.000 1.307 252 F CB 0.336 38.937 39.000 -0.665 0.000 1.019 252 F HN -0.433 7.786 8.300 0.047 0.109 0.489 253 N N -0.029 118.590 118.700 -0.134 0.000 2.135 253 N HA -0.366 4.214 4.740 -0.267 0.000 0.186 253 N C 1.654 177.090 175.510 -0.124 0.000 1.027 253 N CA 2.911 55.879 53.050 -0.138 0.000 0.849 253 N CB -0.560 37.947 38.487 0.035 0.000 1.002 253 N HN -0.232 8.086 8.380 0.050 0.093 0.425 254 D N 0.802 121.173 120.400 -0.048 0.000 2.126 254 D HA -0.361 4.276 4.640 -0.006 0.000 0.190 254 D C 2.139 178.428 176.300 -0.020 0.000 1.001 254 D CA 3.922 57.914 54.000 -0.013 0.000 0.841 254 D CB 0.203 41.016 40.800 0.022 0.000 0.949 254 D HN 0.405 8.657 8.370 -0.017 0.108 0.446 255 E N -1.299 118.885 120.200 -0.026 0.000 2.110 255 E HA -0.299 4.080 4.350 0.050 0.000 0.193 255 E C 2.567 179.143 176.600 -0.039 0.000 0.988 255 E CA 2.502 58.904 56.400 0.004 0.000 0.804 255 E CB -0.316 29.437 29.700 0.088 0.000 0.745 255 E HN -0.729 7.620 8.360 -0.018 0.000 0.458 256 L N 0.879 121.982 121.223 -0.199 0.000 1.994 256 L HA -0.330 3.917 4.340 -0.155 0.000 0.208 256 L C 1.625 178.494 176.870 -0.002 0.000 1.071 256 L CA 3.493 58.226 54.840 -0.177 0.000 0.745 256 L CB -0.309 41.533 42.059 -0.362 0.000 0.892 256 L HN -0.669 7.275 8.230 -0.308 0.102 0.431 257 E N -1.676 118.510 120.200 -0.022 0.000 2.051 257 E HA -0.434 3.921 4.350 0.007 0.000 0.192 257 E C 2.452 179.066 176.600 0.023 0.000 0.991 257 E CA 3.052 59.455 56.400 0.005 0.000 0.799 257 E CB -0.494 29.204 29.700 -0.002 0.000 0.748 257 E HN 0.111 8.436 8.360 -0.059 0.000 0.449 258 A N -0.773 122.069 122.820 0.036 0.000 1.930 258 A HA -0.201 4.129 4.320 0.017 0.000 0.217 258 A C 2.065 179.690 177.584 0.068 0.000 1.175 258 A CA 2.876 54.939 52.037 0.043 0.000 0.627 258 A CB -0.730 18.300 19.000 0.050 0.000 0.815 258 A HN 0.010 8.176 8.150 0.027 0.000 0.443 259 F N -0.073 119.851 119.950 -0.045 0.000 2.102 259 F HA -0.469 4.042 4.527 -0.027 0.000 0.298 259 F C 1.620 177.395 175.800 -0.041 0.000 1.105 259 F CA 3.686 61.662 58.000 -0.040 0.000 1.239 259 F CB 0.087 39.056 39.000 -0.051 0.000 0.991 259 F HN 0.157 8.383 8.300 0.213 0.202 0.474 260 K N -1.026 119.354 120.400 -0.032 0.000 2.026 260 K HA -0.384 3.799 4.320 -0.229 0.000 0.208 260 K C 2.497 179.002 176.600 -0.159 0.000 1.048 260 K CA 3.485 59.695 56.287 -0.129 0.000 0.929 260 K CB -0.250 32.233 32.500 -0.029 0.000 0.713 260 K HN -0.226 8.097 8.250 0.121 0.000 0.439 261 E N -1.498 118.644 120.200 -0.097 0.000 2.110 261 E HA -0.267 4.034 4.350 -0.082 0.000 0.193 261 E C 2.800 179.333 176.600 -0.112 0.000 0.988 261 E CA 2.330 58.679 56.400 -0.085 0.000 0.804 261 E CB -0.655 29.017 29.700 -0.047 0.000 0.745 261 E HN -0.465 7.861 8.360 -0.056 0.000 0.458 262 R N -0.853 119.562 120.500 -0.142 0.000 2.092 262 R HA -0.260 4.021 4.340 -0.099 0.000 0.231 262 R C 2.633 178.805 176.300 -0.212 0.000 1.119 262 R CA 3.102 59.111 56.100 -0.151 0.000 0.970 262 R CB -0.100 30.119 30.300 -0.135 0.000 0.864 262 R HN -0.089 8.009 8.270 -0.134 0.091 0.440 263 V N 0.565 120.282 119.914 -0.329 0.000 2.343 263 V HA -0.473 3.458 4.120 -0.314 0.000 0.247 263 V C 1.757 177.737 176.094 -0.190 0.000 1.051 263 V CA 4.217 66.323 62.300 -0.323 0.000 1.036 263 V CB -0.327 31.241 31.823 -0.426 0.000 0.654 263 V HN 0.062 7.910 8.190 -0.390 0.109 0.451 264 R N -0.567 119.838 120.500 -0.158 0.000 2.091 264 R HA -0.424 3.852 4.340 -0.106 0.000 0.238 264 R C 2.595 178.842 176.300 -0.088 0.000 1.136 264 R CA 4.094 60.128 56.100 -0.109 0.000 0.959 264 R CB -0.675 29.571 30.300 -0.090 0.000 0.856 264 R HN 0.074 8.241 8.270 -0.172 0.000 0.437 265 G N -2.365 106.383 108.800 -0.087 0.000 2.408 265 G HA2 -0.252 3.676 3.960 -0.055 0.000 0.217 265 G HA3 -0.252 3.671 3.960 -0.062 0.000 0.217 265 G C 1.326 176.188 174.900 -0.063 0.000 1.150 265 G CA 1.663 46.723 45.100 -0.066 0.000 0.776 265 G HN -0.346 7.875 8.290 -0.101 0.008 0.542 266 R N 1.526 121.979 120.500 -0.080 0.000 2.075 266 R HA -0.265 4.044 4.340 -0.052 0.000 0.232 266 R C 2.288 178.553 176.300 -0.059 0.000 1.126 266 R CA 1.925 57.984 56.100 -0.068 0.000 0.963 266 R CB -0.765 29.485 30.300 -0.085 0.000 0.858 266 R HN -0.559 7.557 8.270 -0.103 0.092 0.435 267 A N -0.454 122.323 122.820 -0.071 0.000 1.933 267 A HA -0.280 4.008 4.320 -0.053 0.000 0.218 267 A C 1.876 179.432 177.584 -0.046 0.000 1.175 267 A CA 3.231 55.232 52.037 -0.060 0.000 0.628 267 A CB -0.777 18.179 19.000 -0.072 0.000 0.814 267 A HN 0.278 8.375 8.150 -0.088 0.000 0.444 268 K N -1.767 118.605 120.400 -0.046 0.000 2.148 268 K HA -0.263 4.037 4.320 -0.034 0.000 0.204 268 K C 2.439 179.021 176.600 -0.029 0.000 1.050 268 K CA 3.038 59.304 56.287 -0.036 0.000 0.942 268 K CB -0.136 32.342 32.500 -0.036 0.000 0.724 268 K HN -0.546 7.671 8.250 -0.054 0.000 0.446 269 L N -1.084 120.121 121.223 -0.030 0.000 2.141 269 L HA -0.344 3.984 4.340 -0.021 0.000 0.209 269 L C 1.997 178.855 176.870 -0.020 0.000 1.094 269 L CA 2.971 57.797 54.840 -0.024 0.000 0.763 269 L CB -0.381 41.664 42.059 -0.024 0.000 0.908 269 L HN -0.287 7.822 8.230 -0.037 0.099 0.437 270 R N -0.600 119.887 120.500 -0.022 0.000 2.075 270 R HA -0.290 4.042 4.340 -0.013 0.000 0.232 270 R C 2.214 178.506 176.300 -0.015 0.000 1.126 270 R CA 3.577 59.667 56.100 -0.017 0.000 0.963 270 R CB 0.116 30.404 30.300 -0.020 0.000 0.858 270 R HN -0.393 7.745 8.270 -0.028 0.115 0.435 271 I N -5.224 115.336 120.570 -0.018 0.000 2.500 271 I HA -0.185 3.978 4.170 -0.012 0.000 0.252 271 I C 1.608 177.717 176.117 -0.013 0.000 1.142 271 I CA 2.846 64.138 61.300 -0.015 0.000 1.451 271 I CB -0.056 37.934 38.000 -0.018 0.000 1.093 271 I HN -0.622 7.575 8.210 -0.022 0.000 0.430 272 E N 0.729 120.921 120.200 -0.014 0.000 2.110 272 E HA -0.380 3.963 4.350 -0.012 0.000 0.193 272 E C 2.256 178.850 176.600 -0.009 0.000 0.988 272 E CA 3.213 59.605 56.400 -0.012 0.000 0.804 272 E CB -0.500 29.192 29.700 -0.014 0.000 0.745 272 E HN -0.046 8.304 8.360 -0.017 0.000 0.458 273 K N -1.539 118.856 120.400 -0.009 0.000 2.362 273 K HA -0.193 4.124 4.320 -0.006 0.000 0.200 273 K C 0.464 177.062 176.600 -0.005 0.000 1.046 273 K CA 2.129 58.412 56.287 -0.006 0.000 0.952 273 K CB 0.068 32.564 32.500 -0.006 0.000 0.753 273 K HN -0.431 7.797 8.250 -0.011 0.016 0.466 274 A N -3.273 119.543 122.820 -0.005 0.000 2.358 274 A HA 0.097 4.415 4.320 -0.003 0.000 0.223 274 A C 0.495 178.076 177.584 -0.004 0.000 1.218 274 A CA 0.702 52.737 52.037 -0.004 0.000 0.942 274 A CB 0.747 19.745 19.000 -0.003 0.000 1.005 274 A HN -0.368 7.606 8.150 -0.007 0.172 0.514 275 M N -0.381 119.215 119.600 -0.006 0.000 2.299 275 M HA -0.100 4.376 4.480 -0.006 0.000 0.264 275 M C -0.128 176.168 176.300 -0.006 0.000 1.095 275 M CA 2.180 57.476 55.300 -0.006 0.000 1.165 275 M CB 1.262 33.856 32.600 -0.008 0.000 1.349 275 M HN -0.033 8.127 8.290 -0.007 0.127 0.446 276 K N 0.000 120.397 120.400 -0.006 0.000 2.780 276 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 276 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 276 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 276 K HN 0.000 8.246 8.250 -0.006 0.000 0.543