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 1yxk_1_B DATA FIRST_RESID 136 DATA SEQUENCE RVANCSAPcP QDWIWHGENc YLFSSGSFNW EKSQEKcLSL DAKLLKINST DATA SEQUENCE ADLDFIQQAI SYSSFPFWMG LSRRNPSYPW LWEDGSPLMP HLFRVRGAVS DATA SEQUENCE QTYPSGTcAY IQRGAVYAEN cILAAFSIcQ KKANL 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 136 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 136 R C 0.000 176.283 176.300 -0.028 0.000 0.893 136 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 136 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 137 V N 3.654 123.551 119.914 -0.027 0.000 2.555 137 V HA 0.422 4.542 4.120 0.001 0.000 0.286 137 V C 0.842 176.916 176.094 -0.035 0.000 1.044 137 V CA -0.423 61.858 62.300 -0.031 0.000 1.026 137 V CB 1.019 32.825 31.823 -0.028 0.000 0.981 137 V HN 0.385 8.575 8.190 -0.000 0.000 0.480 138 A N 3.956 126.750 122.820 -0.042 0.000 2.566 138 A HA 0.286 4.606 4.320 0.001 0.000 0.245 138 A C 1.516 179.074 177.584 -0.044 0.000 1.056 138 A CA 0.639 52.647 52.037 -0.048 0.000 0.757 138 A CB -0.740 18.222 19.000 -0.062 0.000 0.979 138 A HN 1.222 9.372 8.150 -0.000 0.000 0.508 139 N N 1.057 119.732 118.700 -0.040 0.000 2.120 139 N HA -0.135 4.605 4.740 0.001 0.000 0.188 139 N C 1.654 177.140 175.510 -0.040 0.000 1.024 139 N CA 2.184 55.213 53.050 -0.035 0.000 0.852 139 N CB -0.302 38.167 38.487 -0.031 0.000 1.003 139 N HN 0.965 9.345 8.380 -0.000 0.000 0.424 140 C N -2.934 116.336 119.300 -0.051 0.000 4.061 140 C HA 0.584 5.045 4.460 0.001 0.000 0.568 140 C C 0.360 175.301 174.990 -0.083 0.000 1.261 140 C CA 1.049 60.031 59.018 -0.059 0.000 2.569 140 C CB -0.197 27.511 27.740 -0.053 0.000 3.702 140 C HN 0.831 9.061 8.230 -0.000 0.000 0.477 141 S N 0.817 116.463 115.700 -0.089 0.000 3.312 141 S HA 0.063 4.534 4.470 0.001 0.000 0.667 141 S C -0.185 174.316 174.600 -0.164 0.000 0.777 141 S CA 0.452 58.581 58.200 -0.118 0.000 1.365 141 S CB -0.869 62.262 63.200 -0.115 0.000 1.146 141 S HN 1.579 9.889 8.310 -0.000 0.000 0.726 142 A N 6.926 129.638 122.820 -0.180 0.000 2.386 142 A HA 0.580 4.901 4.320 0.001 0.000 0.248 142 A C -0.750 176.620 177.584 -0.357 0.000 1.082 142 A CA -0.746 51.142 52.037 -0.250 0.000 0.789 142 A CB -0.075 18.808 19.000 -0.195 0.000 1.025 142 A HN 0.624 8.774 8.150 -0.000 0.000 0.490 143 P HA -0.042 4.378 4.420 -0.000 0.000 0.215 143 P C -0.116 176.859 177.300 -0.541 0.000 1.153 143 P CA 1.071 63.734 63.100 -0.728 0.000 0.853 143 P CB 0.070 30.793 31.700 -1.628 0.000 0.788 144 c N -2.428 115.897 118.600 -0.458 0.000 2.889 144 c HA 0.551 5.121 4.570 0.001 0.000 0.307 144 c C -2.372 171.544 174.090 -0.290 0.000 1.251 144 c CA -1.662 54.447 56.329 -0.368 0.000 1.593 144 c CB 1.231 43.630 42.510 -0.184 0.000 2.104 144 c HN 0.062 8.292 8.230 -0.000 0.000 0.476 145 P HA 0.244 4.664 4.420 -0.000 0.000 0.274 145 P C -0.827 176.510 177.300 0.061 0.000 1.246 145 P CA -0.246 62.724 63.100 -0.216 0.000 0.795 145 P CB 0.357 31.851 31.700 -0.342 0.000 1.006 146 Q N 1.085 120.961 119.800 0.127 0.000 2.349 146 Q HA 0.004 4.344 4.340 0.001 0.000 0.287 146 Q C 0.003 176.194 176.000 0.319 0.000 1.044 146 Q CA 0.827 56.740 55.803 0.184 0.000 0.918 146 Q CB 0.018 28.826 28.738 0.117 0.000 1.242 146 Q HN 0.443 8.713 8.270 -0.000 0.000 0.405 147 D N -0.479 120.078 120.400 0.262 0.000 2.748 147 D HA -0.172 4.468 4.640 0.001 0.000 0.189 147 D C -0.881 175.582 176.300 0.270 0.000 0.982 147 D CA 0.996 55.127 54.000 0.218 0.000 1.017 147 D CB -1.169 39.717 40.800 0.144 0.000 1.076 147 D HN 0.432 8.802 8.370 -0.000 0.000 0.446 148 W N 0.635 122.018 121.300 0.139 0.000 2.260 148 W HA 0.674 5.335 4.660 0.000 0.000 0.366 148 W C 0.889 177.555 176.519 0.246 0.000 1.315 148 W CA -0.464 56.999 57.345 0.198 0.000 1.458 148 W CB 0.481 30.035 29.460 0.157 0.000 1.255 148 W HN -0.231 7.949 8.180 -0.000 0.000 0.671 149 I N 1.425 122.386 120.570 0.651 0.000 2.433 149 I HA 0.178 4.348 4.170 0.001 0.000 0.292 149 I C -1.100 175.391 176.117 0.623 0.000 1.001 149 I CA -0.907 60.739 61.300 0.576 0.000 1.119 149 I CB 1.240 39.606 38.000 0.610 0.000 1.289 149 I HN 0.278 8.488 8.210 -0.000 0.000 0.438 150 W N 7.575 129.036 121.300 0.268 0.000 2.361 150 W HA 0.496 5.156 4.660 0.001 0.000 0.309 150 W C -1.077 175.502 176.519 0.100 0.000 1.122 150 W CA -0.639 56.798 57.345 0.153 0.000 1.208 150 W CB 0.487 29.993 29.460 0.076 0.000 1.246 150 W HN 0.506 8.686 8.180 -0.000 0.000 0.490 151 H N 4.712 123.683 119.070 -0.165 0.000 3.099 151 H HA 0.480 5.036 4.556 0.000 0.000 0.342 151 H C 0.655 175.821 175.328 -0.271 0.000 1.054 151 H CA 0.293 56.028 56.048 -0.522 0.000 1.328 151 H CB 1.069 30.198 29.762 -1.054 0.000 1.876 151 H HN 0.902 9.182 8.280 -0.000 0.000 0.495 152 G N 3.833 112.257 108.800 -0.627 0.000 2.583 152 G HA2 -0.364 3.596 3.960 0.001 0.000 0.292 152 G HA3 -0.364 3.596 3.960 0.001 0.000 0.292 152 G C 0.755 175.672 174.900 0.030 0.000 1.203 152 G CA 0.624 45.578 45.100 -0.243 0.000 0.987 152 G HN 0.861 9.151 8.290 -0.000 0.000 0.554 153 E N 0.843 121.088 120.200 0.074 0.000 2.444 153 E HA 0.260 4.610 4.350 0.001 0.000 0.191 153 E C 0.385 177.032 176.600 0.079 0.000 1.041 153 E CA -0.089 56.369 56.400 0.097 0.000 0.883 153 E CB -0.025 29.703 29.700 0.045 0.000 1.024 153 E HN 0.399 8.759 8.360 -0.000 0.000 0.470 154 N N 0.198 118.963 118.700 0.109 0.000 2.380 154 N HA 0.365 5.105 4.740 0.001 0.000 0.290 154 N C -1.275 174.262 175.510 0.045 0.000 1.236 154 N CA -0.556 52.478 53.050 -0.027 0.000 0.780 154 N CB 1.900 40.247 38.487 -0.233 0.000 1.438 154 N HN 0.027 8.407 8.380 -0.000 0.000 0.491 155 c N 1.006 119.535 118.600 -0.118 0.000 2.456 155 c HA 0.630 5.200 4.570 0.001 0.000 0.325 155 c C -0.924 173.266 174.090 0.166 0.000 1.217 155 c CA -0.690 55.717 56.329 0.130 0.000 1.687 155 c CB -0.367 42.081 42.510 -0.104 0.000 2.270 155 c HN 0.611 8.841 8.230 -0.000 0.000 0.499 156 Y N 1.689 122.403 120.300 0.689 0.000 2.442 156 Y HA 0.704 5.255 4.550 0.001 0.000 0.344 156 Y C -0.358 175.752 175.900 0.349 0.000 0.976 156 Y CA -0.892 57.523 58.100 0.526 0.000 1.040 156 Y CB 1.424 40.182 38.460 0.496 0.000 1.228 156 Y HN 0.461 8.741 8.280 -0.000 0.000 0.451 157 L N 3.633 124.861 121.223 0.010 0.000 2.381 157 L HA 0.607 4.947 4.340 0.001 0.000 0.274 157 L C -1.755 175.091 176.870 -0.039 0.000 0.988 157 L CA -0.863 53.768 54.840 -0.348 0.000 0.824 157 L CB 0.640 41.873 42.059 -1.377 0.000 1.263 157 L HN 0.413 8.643 8.230 -0.000 0.000 0.410 158 F N 2.904 122.841 119.950 -0.021 0.000 2.420 158 F HA 0.394 4.921 4.527 0.001 0.000 0.352 158 F C 1.292 177.169 175.800 0.127 0.000 1.108 158 F CA 0.377 58.468 58.000 0.151 0.000 1.162 158 F CB 1.428 40.556 39.000 0.213 0.000 1.118 158 F HN 0.567 8.867 8.300 -0.000 0.000 0.510 159 S N 1.597 117.473 115.700 0.293 0.000 2.560 159 S HA -0.037 4.433 4.470 0.001 0.000 0.276 159 S C 1.315 175.974 174.600 0.099 0.000 1.350 159 S CA -0.056 58.222 58.200 0.130 0.000 1.024 159 S CB 0.534 63.797 63.200 0.105 0.000 0.864 159 S HN 0.729 9.039 8.310 -0.000 0.000 0.536 160 S N 1.576 117.262 115.700 -0.023 0.000 2.406 160 S HA 0.306 4.777 4.470 0.001 0.000 0.224 160 S C 0.820 175.289 174.600 -0.217 0.000 1.030 160 S CA 0.443 58.624 58.200 -0.032 0.000 0.958 160 S CB -0.000 63.199 63.200 -0.001 0.000 0.811 160 S HN 0.940 9.250 8.310 -0.000 0.000 0.489 161 G N 0.265 108.876 108.800 -0.314 0.000 2.706 161 G HA2 0.490 4.450 3.960 0.001 0.000 0.307 161 G HA3 0.490 4.450 3.960 0.001 0.000 0.307 161 G C -1.522 173.012 174.900 -0.610 0.000 1.307 161 G CA -0.629 44.071 45.100 -0.667 0.000 0.790 161 G HN 0.105 8.395 8.290 -0.000 0.000 0.503 162 S N -0.191 115.142 115.700 -0.612 0.000 2.489 162 S HA 0.726 5.196 4.470 0.001 0.000 0.277 162 S C -1.271 172.947 174.600 -0.636 0.000 1.230 162 S CA 0.050 58.013 58.200 -0.395 0.000 1.053 162 S CB 0.169 63.191 63.200 -0.296 0.000 0.955 162 S HN 0.328 8.638 8.310 -0.000 0.000 0.488 163 F N 1.429 121.380 119.950 0.002 0.000 2.631 163 F HA 0.358 4.885 4.527 0.000 0.000 0.308 163 F C 0.235 176.163 175.800 0.215 0.000 1.097 163 F CA -1.426 56.609 58.000 0.059 0.000 0.952 163 F CB 1.269 40.276 39.000 0.010 0.000 1.307 163 F HN 0.521 8.821 8.300 -0.000 0.000 0.450 164 N N -0.131 118.765 118.700 0.328 0.000 2.340 164 N HA -0.075 4.665 4.740 0.001 0.000 0.236 164 N C 0.584 176.223 175.510 0.216 0.000 1.296 164 N CA -0.417 52.831 53.050 0.329 0.000 0.896 164 N CB 0.488 39.090 38.487 0.191 0.000 1.127 164 N HN 0.846 9.226 8.380 -0.000 0.000 0.442 165 W N 0.357 121.466 121.300 -0.318 0.000 2.335 165 W HA -0.197 4.463 4.660 0.000 0.000 0.311 165 W C 2.083 178.421 176.519 -0.302 0.000 1.213 165 W CA 1.803 58.716 57.345 -0.720 0.000 1.274 165 W CB -0.141 28.653 29.460 -1.111 0.000 1.148 165 W HN 0.810 8.990 8.180 -0.000 0.000 0.498 166 E N 0.099 120.414 120.200 0.191 0.000 2.085 166 E HA -0.263 4.087 4.350 0.001 0.000 0.194 166 E C 2.135 178.698 176.600 -0.062 0.000 0.994 166 E CA 1.785 58.253 56.400 0.112 0.000 0.801 166 E CB -0.055 29.724 29.700 0.133 0.000 0.743 166 E HN -0.050 8.310 8.360 -0.000 0.000 0.453 167 K N -0.097 120.294 120.400 -0.015 0.000 2.062 167 K HA 0.023 4.343 4.320 0.001 0.000 0.205 167 K C 2.309 178.822 176.600 -0.145 0.000 1.051 167 K CA 0.986 57.251 56.287 -0.035 0.000 0.941 167 K CB -0.550 32.011 32.500 0.102 0.000 0.719 167 K HN 0.009 8.259 8.250 -0.000 0.000 0.440 168 S N 1.667 117.284 115.700 -0.138 0.000 2.370 168 S HA -0.214 4.256 4.470 0.001 0.000 0.226 168 S C 2.004 176.423 174.600 -0.301 0.000 1.033 168 S CA 1.453 59.541 58.200 -0.186 0.000 1.011 168 S CB -0.153 62.983 63.200 -0.108 0.000 0.852 168 S HN 0.426 8.736 8.310 -0.000 0.000 0.457 169 Q N 1.030 120.551 119.800 -0.464 0.000 2.050 169 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 169 Q C 2.178 178.030 176.000 -0.248 0.000 0.980 169 Q CA 1.605 57.125 55.803 -0.472 0.000 0.840 169 Q CB -0.197 28.131 28.738 -0.683 0.000 0.898 169 Q HN 0.644 8.914 8.270 -0.000 0.000 0.424 170 E N -0.093 119.990 120.200 -0.195 0.000 2.085 170 E HA -0.236 4.114 4.350 0.001 0.000 0.194 170 E C 1.878 178.399 176.600 -0.132 0.000 0.994 170 E CA 1.211 57.534 56.400 -0.129 0.000 0.801 170 E CB 0.146 29.785 29.700 -0.102 0.000 0.743 170 E HN 0.112 8.472 8.360 -0.000 0.000 0.453 171 K N 0.043 120.336 120.400 -0.178 0.000 2.032 171 K HA -0.132 4.188 4.320 0.001 0.000 0.209 171 K C 2.047 178.579 176.600 -0.115 0.000 1.048 171 K CA 1.564 57.742 56.287 -0.181 0.000 0.927 171 K CB -0.455 31.887 32.500 -0.263 0.000 0.712 171 K HN 0.233 8.483 8.250 -0.000 0.000 0.441 172 c N -0.023 118.512 118.600 -0.109 0.000 2.466 172 c HA 0.040 4.611 4.570 0.001 0.000 0.278 172 c C 2.446 176.527 174.090 -0.014 0.000 1.288 172 c CA 0.232 56.533 56.329 -0.047 0.000 1.722 172 c CB -0.871 41.609 42.510 -0.050 0.000 2.017 172 c HN 0.400 8.630 8.230 -0.000 0.000 0.488 173 L N 1.893 123.089 121.223 -0.045 0.000 2.083 173 L HA -0.146 4.195 4.340 0.001 0.000 0.209 173 L C 2.784 179.647 176.870 -0.012 0.000 1.083 173 L CA 1.965 56.790 54.840 -0.025 0.000 0.752 173 L CB -0.679 41.357 42.059 -0.039 0.000 0.899 173 L HN 0.503 8.733 8.230 -0.000 0.000 0.433 174 S N -0.214 115.472 115.700 -0.024 0.000 2.442 174 S HA -0.126 4.345 4.470 0.001 0.000 0.236 174 S C 1.707 176.314 174.600 0.012 0.000 1.007 174 S CA 0.845 59.036 58.200 -0.015 0.000 0.965 174 S CB -0.449 62.731 63.200 -0.035 0.000 0.773 174 S HN 0.432 8.742 8.310 -0.000 0.000 0.504 175 L N 1.073 122.319 121.223 0.037 0.000 2.592 175 L HA 0.228 4.568 4.340 0.001 0.000 0.227 175 L C 0.520 177.443 176.870 0.088 0.000 1.127 175 L CA 0.313 55.212 54.840 0.097 0.000 0.884 175 L CB -0.459 41.713 42.059 0.189 0.000 1.065 175 L HN 0.248 8.478 8.230 -0.000 0.000 0.457 176 D N -0.154 120.274 120.400 0.047 0.000 2.775 176 D HA -0.170 4.471 4.640 0.001 0.000 0.235 176 D C 0.036 176.360 176.300 0.040 0.000 1.120 176 D CA 0.804 54.820 54.000 0.026 0.000 0.708 176 D CB -0.544 40.259 40.800 0.005 0.000 1.084 176 D HN 0.436 8.806 8.370 -0.000 0.000 0.434 177 A N -0.185 122.678 122.820 0.071 0.000 3.822 177 A HA 0.937 5.258 4.320 0.001 0.000 0.181 177 A C -0.212 177.406 177.584 0.058 0.000 0.902 177 A CA 0.244 52.339 52.037 0.097 0.000 0.825 177 A CB 1.219 20.365 19.000 0.244 0.000 1.447 177 A HN 0.381 8.531 8.150 -0.000 0.000 0.732 178 K N -0.881 119.558 120.400 0.065 0.000 2.658 178 K HA 0.588 4.909 4.320 0.001 0.000 0.293 178 K C -1.644 174.985 176.600 0.048 0.000 1.026 178 K CA -0.809 55.500 56.287 0.037 0.000 0.871 178 K CB 0.614 33.144 32.500 0.049 0.000 1.524 178 K HN 0.455 8.705 8.250 -0.000 0.000 0.400 179 L N 1.644 122.885 121.223 0.031 0.000 2.461 179 L HA 0.144 4.484 4.340 0.001 0.000 0.272 179 L C 0.321 177.303 176.870 0.187 0.000 1.197 179 L CA -0.893 53.991 54.840 0.073 0.000 0.836 179 L CB 0.321 42.379 42.059 -0.002 0.000 1.105 179 L HN 0.583 8.813 8.230 -0.000 0.000 0.477 180 L N 3.829 125.190 121.223 0.231 0.000 2.678 180 L HA -0.097 4.243 4.340 0.001 0.000 0.285 180 L C 0.038 177.103 176.870 0.325 0.000 1.233 180 L CA 1.016 56.025 54.840 0.282 0.000 0.920 180 L CB -0.171 42.061 42.059 0.287 0.000 1.176 180 L HN 0.536 8.766 8.230 -0.000 0.000 0.495 181 K N 6.381 126.864 120.400 0.139 0.000 2.604 181 K HA 0.372 4.692 4.320 0.001 0.000 0.247 181 K C -1.135 175.328 176.600 -0.228 0.000 0.956 181 K CA -0.678 55.438 56.287 -0.286 0.000 0.896 181 K CB 0.627 32.825 32.500 -0.502 0.000 1.131 181 K HN 0.565 8.815 8.250 -0.000 0.000 0.440 182 I N 4.109 124.655 120.570 -0.040 0.000 2.389 182 I HA 0.014 4.184 4.170 0.001 0.000 0.295 182 I C 0.428 176.561 176.117 0.026 0.000 1.117 182 I CA 0.072 61.468 61.300 0.161 0.000 1.317 182 I CB 0.162 38.442 38.000 0.466 0.000 1.431 182 I HN 0.683 8.893 8.210 -0.000 0.000 0.521 183 N N 3.648 122.337 118.700 -0.019 0.000 2.203 183 N HA 0.037 4.777 4.740 0.001 0.000 0.207 183 N C -0.111 175.432 175.510 0.056 0.000 1.130 183 N CA -0.039 52.988 53.050 -0.038 0.000 0.861 183 N CB 0.576 39.001 38.487 -0.103 0.000 1.005 183 N HN 0.739 9.119 8.380 -0.000 0.000 0.507 184 S N -3.760 112.004 115.700 0.105 0.000 2.615 184 S HA 0.218 4.688 4.470 0.001 0.000 0.268 184 S C 0.638 175.320 174.600 0.137 0.000 1.146 184 S CA -0.554 57.716 58.200 0.117 0.000 0.818 184 S CB 0.433 63.689 63.200 0.095 0.000 1.111 184 S HN -0.089 8.221 8.310 -0.000 0.000 0.465 185 T N 1.663 116.290 114.554 0.122 0.000 2.746 185 T HA -0.000 4.350 4.350 0.001 0.000 0.267 185 T C 2.202 176.971 174.700 0.114 0.000 1.039 185 T CA 1.919 64.088 62.100 0.115 0.000 1.142 185 T CB -0.951 67.971 68.868 0.089 0.000 0.866 185 T HN 0.974 9.214 8.240 -0.000 0.000 0.444 186 A N 2.124 125.015 122.820 0.119 0.000 1.908 186 A HA -0.177 4.143 4.320 0.001 0.000 0.218 186 A C 2.101 179.781 177.584 0.161 0.000 1.181 186 A CA 1.803 53.929 52.037 0.149 0.000 0.627 186 A CB -0.653 18.445 19.000 0.163 0.000 0.818 186 A HN 0.362 8.512 8.150 -0.000 0.000 0.445 187 D N -0.448 120.050 120.400 0.163 0.000 2.117 187 D HA -0.127 4.514 4.640 0.001 0.000 0.197 187 D C 1.828 178.206 176.300 0.129 0.000 0.987 187 D CA 1.185 55.289 54.000 0.174 0.000 0.829 187 D CB -0.466 40.456 40.800 0.204 0.000 0.961 187 D HN 0.333 8.703 8.370 -0.000 0.000 0.460 188 L N 1.275 122.574 121.223 0.127 0.000 2.017 188 L HA -0.157 4.183 4.340 0.001 0.000 0.208 188 L C 1.552 178.440 176.870 0.030 0.000 1.073 188 L CA 1.794 56.690 54.840 0.092 0.000 0.745 188 L CB -0.478 41.665 42.059 0.139 0.000 0.894 188 L HN -0.132 8.098 8.230 -0.000 0.000 0.432 189 D N -0.994 119.434 120.400 0.047 0.000 2.104 189 D HA -0.274 4.366 4.640 0.001 0.000 0.194 189 D C 2.060 178.336 176.300 -0.040 0.000 0.994 189 D CA 1.804 55.813 54.000 0.014 0.000 0.830 189 D CB -0.405 40.425 40.800 0.050 0.000 0.959 189 D HN 0.418 8.788 8.370 -0.000 0.000 0.452 190 F N 1.507 121.324 119.950 -0.221 0.000 2.069 190 F HA -0.235 4.293 4.527 0.000 0.000 0.298 190 F C 2.185 177.814 175.800 -0.284 0.000 1.113 190 F CA 1.245 59.012 58.000 -0.389 0.000 1.214 190 F CB -0.063 38.460 39.000 -0.795 0.000 0.978 190 F HN -0.172 8.128 8.300 -0.000 0.000 0.474 191 I N 0.995 121.316 120.570 -0.415 0.000 2.127 191 I HA -0.327 3.843 4.170 0.001 0.000 0.241 191 I C 2.391 178.302 176.117 -0.344 0.000 1.075 191 I CA 1.605 62.634 61.300 -0.453 0.000 1.334 191 I CB -1.729 36.138 38.000 -0.222 0.000 1.040 191 I HN 0.391 8.601 8.210 -0.000 0.000 0.405 192 Q N -0.105 119.564 119.800 -0.219 0.000 2.112 192 Q HA -0.306 4.035 4.340 0.001 0.000 0.206 192 Q C 2.219 178.093 176.000 -0.209 0.000 0.987 192 Q CA 2.026 57.727 55.803 -0.170 0.000 0.858 192 Q CB -0.313 28.359 28.738 -0.110 0.000 0.905 192 Q HN 0.450 8.720 8.270 -0.000 0.000 0.420 193 Q N 0.691 120.345 119.800 -0.243 0.000 2.079 193 Q HA -0.061 4.279 4.340 0.001 0.000 0.200 193 Q C 1.795 177.643 176.000 -0.253 0.000 0.974 193 Q CA 1.772 57.432 55.803 -0.239 0.000 0.840 193 Q CB -0.421 28.208 28.738 -0.182 0.000 0.898 193 Q HN 0.348 8.618 8.270 -0.000 0.000 0.430 194 A N -0.150 122.431 122.820 -0.397 0.000 2.172 194 A HA 0.011 4.331 4.320 0.001 0.000 0.216 194 A C 1.854 179.350 177.584 -0.146 0.000 1.154 194 A CA 0.985 52.823 52.037 -0.332 0.000 0.701 194 A CB -0.394 18.206 19.000 -0.666 0.000 0.789 194 A HN 0.520 8.670 8.150 -0.000 0.000 0.465 195 I N -0.236 120.236 120.570 -0.162 0.000 4.025 195 I HA -0.023 4.147 4.170 0.001 0.000 0.336 195 I C 1.919 177.963 176.117 -0.122 0.000 1.390 195 I CA 0.891 62.115 61.300 -0.127 0.000 1.099 195 I CB 0.145 38.018 38.000 -0.212 0.000 1.049 195 I HN 0.409 8.619 8.210 -0.000 0.000 0.394 196 S N 0.231 115.793 115.700 -0.229 0.000 2.402 196 S HA -0.200 4.270 4.470 0.001 0.000 0.229 196 S C 1.558 175.934 174.600 -0.373 0.000 1.021 196 S CA 0.981 58.977 58.200 -0.340 0.000 0.974 196 S CB -0.683 62.218 63.200 -0.498 0.000 0.800 196 S HN 0.557 8.867 8.310 -0.000 0.000 0.484 197 Y N 1.958 122.171 120.300 -0.146 0.000 2.578 197 Y HA 0.401 4.951 4.550 0.001 0.000 0.297 197 Y C 1.478 177.273 175.900 -0.175 0.000 1.176 197 Y CA 0.215 58.224 58.100 -0.151 0.000 1.315 197 Y CB -0.315 38.042 38.460 -0.172 0.000 1.031 197 Y HN 0.302 8.582 8.280 -0.000 0.000 0.524 198 S N -0.760 114.911 115.700 -0.048 0.000 2.634 198 S HA 0.461 4.931 4.470 0.001 0.000 0.296 198 S C 0.703 175.263 174.600 -0.067 0.000 1.104 198 S CA -0.202 57.917 58.200 -0.135 0.000 0.920 198 S CB 1.218 64.376 63.200 -0.071 0.000 1.111 198 S HN 0.127 8.437 8.310 -0.000 0.000 0.493 199 S N 1.466 117.112 115.700 -0.091 0.000 2.603 199 S HA 0.420 4.890 4.470 0.001 0.000 0.232 199 S C 0.047 174.771 174.600 0.206 0.000 1.016 199 S CA -0.602 57.631 58.200 0.056 0.000 0.976 199 S CB -0.410 62.820 63.200 0.051 0.000 0.921 199 S HN 0.580 8.890 8.310 -0.000 0.000 0.516 200 F N 3.504 123.376 119.950 -0.129 0.000 2.410 200 F HA 0.385 4.913 4.527 0.001 0.000 0.334 200 F C -2.074 173.565 175.800 -0.269 0.000 1.134 200 F CA -2.556 55.228 58.000 -0.359 0.000 1.227 200 F CB 0.695 39.181 39.000 -0.856 0.000 1.194 200 F HN 0.054 8.354 8.300 -0.000 0.000 0.571 201 P HA 0.221 4.641 4.420 -0.000 0.000 0.292 201 P C -1.310 175.746 177.300 -0.407 0.000 1.287 201 P CA -0.157 62.703 63.100 -0.401 0.000 0.800 201 P CB 0.754 31.794 31.700 -1.099 0.000 0.945 202 F N 2.166 122.111 119.950 -0.008 0.000 2.403 202 F HA 0.326 4.854 4.527 0.001 0.000 0.355 202 F C 0.405 176.356 175.800 0.251 0.000 1.119 202 F CA -0.485 57.576 58.000 0.102 0.000 1.007 202 F CB 0.810 39.858 39.000 0.080 0.000 1.194 202 F HN 0.301 8.601 8.300 -0.000 0.000 0.443 203 W N 4.856 126.362 121.300 0.343 0.000 2.231 203 W HA 0.335 4.996 4.660 0.001 0.000 0.341 203 W C 0.175 176.903 176.519 0.348 0.000 1.298 203 W CA -0.460 57.118 57.345 0.389 0.000 1.266 203 W CB 0.480 30.137 29.460 0.328 0.000 1.172 203 W HN 0.313 8.493 8.180 -0.000 0.000 0.568 204 M N 1.862 121.901 119.600 0.732 0.000 2.777 204 M HA 0.368 4.848 4.480 0.001 0.000 0.307 204 M C 0.961 177.649 176.300 0.647 0.000 1.228 204 M CA -0.733 54.906 55.300 0.564 0.000 0.871 204 M CB 1.610 34.511 32.600 0.502 0.000 1.721 204 M HN 0.565 8.855 8.290 -0.000 0.000 0.487 205 G N 1.540 110.714 108.800 0.624 0.000 3.455 205 G HA2 0.401 4.362 3.960 0.001 0.000 0.250 205 G HA3 0.401 4.362 3.960 0.001 0.000 0.250 205 G C -0.966 174.370 174.900 0.726 0.000 1.071 205 G CA 0.117 45.614 45.100 0.661 0.000 1.812 205 G HN 0.327 8.617 8.290 -0.000 0.000 0.643 206 L N 1.555 123.086 121.223 0.514 0.000 2.381 206 L HA 0.776 5.117 4.340 0.001 0.000 0.274 206 L C -0.194 176.796 176.870 0.200 0.000 0.988 206 L CA -0.760 54.142 54.840 0.103 0.000 0.824 206 L CB 2.099 43.937 42.059 -0.368 0.000 1.263 206 L HN 0.162 8.392 8.230 -0.000 0.000 0.410 207 S N 3.744 119.507 115.700 0.106 0.000 2.607 207 S HA 0.851 5.322 4.470 0.001 0.000 0.273 207 S C -0.946 173.436 174.600 -0.364 0.000 1.148 207 S CA -0.950 57.138 58.200 -0.186 0.000 0.833 207 S CB 2.023 64.831 63.200 -0.653 0.000 1.130 207 S HN 0.741 9.051 8.310 -0.000 0.000 0.470 208 R N 0.329 120.396 120.500 -0.722 0.000 2.539 208 R HA 0.476 4.817 4.340 0.001 0.000 0.295 208 R C 0.831 176.820 176.300 -0.519 0.000 1.138 208 R CA -0.663 54.957 56.100 -0.799 0.000 0.936 208 R CB 0.976 30.350 30.300 -1.544 0.000 1.182 208 R HN 0.712 8.982 8.270 -0.000 0.000 0.459 209 R N 3.000 123.241 120.500 -0.433 0.000 2.133 209 R HA -0.151 4.190 4.340 0.001 0.000 0.245 209 R C -0.086 176.083 176.300 -0.219 0.000 1.137 209 R CA 2.577 58.431 56.100 -0.411 0.000 0.947 209 R CB -0.251 29.571 30.300 -0.796 0.000 0.865 209 R HN 0.911 9.181 8.270 -0.000 0.000 0.437 210 N N -5.022 113.635 118.700 -0.072 0.000 3.261 210 N HA 0.118 4.858 4.740 0.001 0.000 0.248 210 N C -2.670 172.826 175.510 -0.024 0.000 1.498 210 N CA -1.188 51.853 53.050 -0.015 0.000 0.884 210 N CB 1.137 39.661 38.487 0.062 0.000 1.428 210 N HN -0.281 8.099 8.380 -0.000 0.000 0.517 211 P HA -0.075 4.345 4.420 -0.000 0.000 0.216 211 P C 1.232 178.480 177.300 -0.086 0.000 1.150 211 P CA 1.819 64.871 63.100 -0.080 0.000 0.843 211 P CB 0.054 31.712 31.700 -0.070 0.000 0.787 212 S N -2.461 113.176 115.700 -0.105 0.000 2.400 212 S HA -0.133 4.337 4.470 0.001 0.000 0.232 212 S C 0.685 175.081 174.600 -0.340 0.000 1.025 212 S CA 1.179 59.231 58.200 -0.248 0.000 0.993 212 S CB -0.828 62.145 63.200 -0.378 0.000 0.808 212 S HN 0.172 8.482 8.310 -0.000 0.000 0.478 213 Y N 1.969 122.192 120.300 -0.129 0.000 2.392 213 Y HA 0.447 4.997 4.550 0.001 0.000 0.323 213 Y C -2.021 173.773 175.900 -0.177 0.000 1.291 213 Y CA -2.335 55.681 58.100 -0.140 0.000 1.345 213 Y CB 0.318 38.681 38.460 -0.161 0.000 1.320 213 Y HN 0.007 8.287 8.280 -0.000 0.000 0.518 214 P HA 0.128 4.548 4.420 -0.000 0.000 0.286 214 P C -1.529 175.725 177.300 -0.076 0.000 1.292 214 P CA -0.825 62.269 63.100 -0.009 0.000 0.842 214 P CB 1.214 32.948 31.700 0.056 0.000 1.207 215 W N 0.711 121.984 121.300 -0.045 0.000 2.388 215 W HA 0.394 5.055 4.660 0.001 0.000 0.308 215 W C -0.119 176.313 176.519 -0.145 0.000 1.263 215 W CA -0.024 57.250 57.345 -0.118 0.000 1.286 215 W CB 0.241 29.609 29.460 -0.154 0.000 1.294 215 W HN 0.078 8.258 8.180 -0.000 0.000 0.493 216 L N 3.186 124.461 121.223 0.087 0.000 2.362 216 L HA 0.545 4.885 4.340 0.001 0.000 0.271 216 L C -0.196 176.710 176.870 0.061 0.000 1.002 216 L CA -0.963 53.917 54.840 0.066 0.000 0.818 216 L CB 1.256 43.366 42.059 0.085 0.000 1.298 216 L HN 0.388 8.618 8.230 -0.000 0.000 0.420 217 W N 0.843 122.259 121.300 0.194 0.000 2.089 217 W HA 0.225 4.886 4.660 0.000 0.000 0.362 217 W C 1.462 178.098 176.519 0.195 0.000 1.362 217 W CA -0.205 57.266 57.345 0.211 0.000 1.460 217 W CB 0.459 30.022 29.460 0.171 0.000 1.204 217 W HN 0.556 8.736 8.180 -0.000 0.000 0.657 218 E N 0.210 120.720 120.200 0.517 0.000 2.153 218 E HA -0.234 4.116 4.350 0.001 0.000 0.194 218 E C 1.126 177.869 176.600 0.239 0.000 0.988 218 E CA 1.482 58.086 56.400 0.339 0.000 0.811 218 E CB -0.178 29.686 29.700 0.273 0.000 0.746 218 E HN 0.470 8.830 8.360 -0.000 0.000 0.466 219 D N -0.940 119.600 120.400 0.234 0.000 2.332 219 D HA 0.045 4.685 4.640 0.001 0.000 0.244 219 D C 1.137 177.531 176.300 0.157 0.000 1.136 219 D CA 0.657 54.751 54.000 0.157 0.000 0.884 219 D CB 0.023 40.891 40.800 0.113 0.000 0.906 219 D HN 0.198 8.568 8.370 -0.000 0.000 0.520 220 G N 0.028 108.939 108.800 0.185 0.000 2.212 220 G HA2 -0.337 3.623 3.960 0.001 0.000 0.266 220 G HA3 -0.337 3.623 3.960 0.001 0.000 0.266 220 G C 0.525 175.530 174.900 0.175 0.000 0.978 220 G CA 0.599 45.792 45.100 0.154 0.000 0.632 220 G HN 0.880 9.170 8.290 -0.000 0.000 0.537 221 S N 0.705 116.543 115.700 0.230 0.000 2.601 221 S HA 0.696 5.166 4.470 0.001 0.000 0.271 221 S C -1.989 172.806 174.600 0.325 0.000 1.305 221 S CA -0.952 57.395 58.200 0.244 0.000 1.022 221 S CB 2.232 65.562 63.200 0.218 0.000 0.940 221 S HN 0.191 8.501 8.310 -0.000 0.000 0.525 222 P HA 0.303 4.723 4.420 -0.000 0.000 0.276 222 P C -0.781 176.669 177.300 0.250 0.000 1.252 222 P CA -0.821 62.401 63.100 0.202 0.000 0.802 222 P CB 0.317 32.098 31.700 0.136 0.000 1.035 223 L N 2.130 123.415 121.223 0.103 0.000 2.319 223 L HA 0.278 4.619 4.340 0.001 0.000 0.280 223 L C -0.342 176.523 176.870 -0.008 0.000 1.099 223 L CA 0.287 55.143 54.840 0.026 0.000 0.828 223 L CB -0.356 41.619 42.059 -0.140 0.000 1.150 223 L HN 0.214 8.444 8.230 -0.000 0.000 0.442 224 M N 6.704 126.270 119.600 -0.057 0.000 2.274 224 M HA 0.330 4.810 4.480 0.001 0.000 0.344 224 M C -1.391 174.656 176.300 -0.422 0.000 1.161 224 M CA -2.316 52.848 55.300 -0.225 0.000 1.126 224 M CB 0.551 32.957 32.600 -0.324 0.000 1.522 224 M HN 0.407 8.697 8.290 -0.000 0.000 0.461 225 P HA -0.170 4.250 4.420 -0.000 0.000 0.208 225 P C 1.387 178.509 177.300 -0.296 0.000 1.195 225 P CA 1.696 64.660 63.100 -0.227 0.000 0.927 225 P CB -0.362 31.316 31.700 -0.036 0.000 0.778 226 H N -0.144 118.877 119.070 -0.081 0.000 2.383 226 H HA -0.206 4.350 4.556 0.001 0.000 0.286 226 H C 1.876 177.153 175.328 -0.085 0.000 1.126 226 H CA 1.583 57.592 56.048 -0.065 0.000 1.182 226 H CB -1.740 28.002 29.762 -0.034 0.000 1.352 226 H HN 0.146 8.426 8.280 -0.000 0.000 0.480 227 L N 0.153 121.206 121.223 -0.284 0.000 1.961 227 L HA -0.052 4.289 4.340 0.001 0.000 0.210 227 L C 0.933 177.737 176.870 -0.110 0.000 1.072 227 L CA 1.953 56.658 54.840 -0.225 0.000 0.749 227 L CB -0.276 41.483 42.059 -0.500 0.000 0.889 227 L HN 0.291 8.521 8.230 -0.000 0.000 0.432 228 F N -3.781 116.136 119.950 -0.056 0.000 2.877 228 F HA 0.607 5.134 4.527 0.000 0.000 0.319 228 F C -0.831 174.885 175.800 -0.140 0.000 1.174 228 F CA -1.803 56.144 58.000 -0.088 0.000 0.903 228 F CB 1.001 39.944 39.000 -0.095 0.000 1.357 228 F HN -0.348 7.952 8.300 -0.000 0.000 0.472 229 R N 0.512 121.093 120.500 0.136 0.000 2.670 229 R HA 0.741 5.081 4.340 0.001 0.000 0.289 229 R C -1.756 174.495 176.300 -0.081 0.000 0.965 229 R CA -1.239 54.849 56.100 -0.020 0.000 0.899 229 R CB 2.566 32.837 30.300 -0.049 0.000 1.173 229 R HN 0.548 8.818 8.270 -0.000 0.000 0.456 230 V N 5.363 125.151 119.914 -0.210 0.000 2.320 230 V HA 0.212 4.332 4.120 0.001 0.000 0.265 230 V C 0.357 176.335 176.094 -0.193 0.000 1.048 230 V CA -0.624 61.471 62.300 -0.341 0.000 0.865 230 V CB 0.365 31.744 31.823 -0.739 0.000 1.043 230 V HN 0.637 8.827 8.190 -0.000 0.000 0.474 231 R N 3.808 124.193 120.500 -0.193 0.000 2.500 231 R HA 0.851 5.191 4.340 0.001 0.000 0.275 231 R C 0.155 176.480 176.300 0.041 0.000 1.051 231 R CA 0.338 56.401 56.100 -0.062 0.000 1.088 231 R CB 1.201 31.460 30.300 -0.068 0.000 1.063 231 R HN 1.019 9.289 8.270 -0.000 0.000 0.511 232 G N -0.204 108.658 108.800 0.103 0.000 2.381 232 G HA2 0.293 4.253 3.960 0.001 0.000 0.672 232 G HA3 0.293 4.253 3.960 0.001 0.000 0.672 232 G C -1.290 173.712 174.900 0.170 0.000 1.324 232 G CA -0.463 44.730 45.100 0.155 0.000 0.975 232 G HN 0.813 9.103 8.290 -0.000 0.000 0.593 233 A N -0.929 121.993 122.820 0.171 0.000 2.371 233 A HA 0.686 5.007 4.320 0.001 0.000 0.257 233 A C 0.344 178.021 177.584 0.155 0.000 1.089 233 A CA 0.074 52.188 52.037 0.128 0.000 0.794 233 A CB 1.111 20.153 19.000 0.070 0.000 1.029 233 A HN 1.820 9.970 8.150 -0.000 0.000 0.488 234 V N 2.792 122.727 119.914 0.034 0.000 2.289 234 V HA 0.306 4.426 4.120 0.001 0.000 0.272 234 V C 0.384 176.355 176.094 -0.205 0.000 1.026 234 V CA -0.254 62.026 62.300 -0.032 0.000 0.807 234 V CB 0.859 32.648 31.823 -0.056 0.000 1.044 234 V HN 0.904 9.094 8.190 -0.000 0.000 0.443 235 S N 2.771 118.158 115.700 -0.522 0.000 2.499 235 S HA 0.243 4.714 4.470 0.001 0.000 0.279 235 S C 0.837 175.192 174.600 -0.408 0.000 1.219 235 S CA -0.330 57.480 58.200 -0.651 0.000 1.062 235 S CB 1.550 64.005 63.200 -1.242 0.000 0.978 235 S HN 0.790 9.100 8.310 -0.000 0.000 0.489 236 Q N 2.535 122.201 119.800 -0.223 0.000 2.436 236 Q HA -0.063 4.277 4.340 0.001 0.000 0.209 236 Q C 1.642 177.596 176.000 -0.078 0.000 0.965 236 Q CA 1.439 57.176 55.803 -0.111 0.000 0.910 236 Q CB -0.111 28.584 28.738 -0.072 0.000 0.980 236 Q HN 0.971 9.241 8.270 -0.000 0.000 0.491 237 T N -3.081 111.401 114.554 -0.121 0.000 3.067 237 T HA -0.007 4.344 4.350 0.001 0.000 0.261 237 T C 0.563 175.324 174.700 0.101 0.000 1.110 237 T CA -0.184 61.902 62.100 -0.024 0.000 1.113 237 T CB -0.270 68.584 68.868 -0.024 0.000 0.917 237 T HN 0.183 8.423 8.240 -0.000 0.000 0.499 238 Y N 2.426 122.722 120.300 -0.007 0.000 2.620 238 Y HA 0.099 4.650 4.550 0.000 0.000 0.330 238 Y C -1.000 174.888 175.900 -0.019 0.000 1.186 238 Y CA -2.392 55.704 58.100 -0.007 0.000 1.467 238 Y CB 0.502 38.954 38.460 -0.012 0.000 1.262 238 Y HN 0.148 8.428 8.280 -0.000 0.000 0.550 239 P HA -0.148 4.272 4.420 -0.000 0.000 0.215 239 P C -0.062 177.253 177.300 0.026 0.000 1.157 239 P CA 1.545 64.681 63.100 0.060 0.000 0.874 239 P CB 0.285 32.008 31.700 0.038 0.000 0.790 240 S N -0.926 114.778 115.700 0.007 0.000 2.327 240 S HA 0.546 5.017 4.470 0.001 0.000 0.203 240 S C 0.270 174.809 174.600 -0.101 0.000 1.326 240 S CA -0.196 57.977 58.200 -0.046 0.000 1.248 240 S CB 0.332 63.504 63.200 -0.047 0.000 1.199 240 S HN 0.461 8.771 8.310 -0.000 0.000 0.422 241 G N 1.609 110.370 108.800 -0.065 0.000 2.752 241 G HA2 -0.187 3.774 3.960 0.001 0.000 0.234 241 G HA3 -0.187 3.774 3.960 0.001 0.000 0.234 241 G C -0.469 174.393 174.900 -0.062 0.000 1.367 241 G CA -0.460 44.571 45.100 -0.116 0.000 0.879 241 G HN 0.520 8.810 8.290 -0.000 0.000 0.563 242 T N -0.132 114.333 114.554 -0.149 0.000 2.855 242 T HA 0.612 4.962 4.350 0.001 0.000 0.281 242 T C -0.134 174.447 174.700 -0.198 0.000 1.007 242 T CA 0.039 62.109 62.100 -0.051 0.000 1.009 242 T CB 1.588 70.463 68.868 0.012 0.000 0.983 242 T HN 0.931 9.171 8.240 -0.000 0.000 0.455 243 c N 2.022 120.613 118.600 -0.016 0.000 2.707 243 c HA 0.931 5.501 4.570 0.001 0.000 0.313 243 c C 0.437 174.858 174.090 0.551 0.000 1.209 243 c CA -0.881 55.412 56.329 -0.060 0.000 1.635 243 c CB 1.152 43.098 42.510 -0.941 0.000 2.206 243 c HN 1.061 9.291 8.230 -0.000 0.000 0.485 244 A N 1.189 124.325 122.820 0.526 0.000 2.325 244 A HA 0.920 5.240 4.320 0.001 0.000 0.333 244 A C -1.113 176.841 177.584 0.617 0.000 1.155 244 A CA -0.300 51.960 52.037 0.371 0.000 0.814 244 A CB 0.656 19.589 19.000 -0.111 0.000 1.206 244 A HN 1.123 9.273 8.150 -0.000 0.000 0.482 245 Y N -0.213 120.298 120.300 0.352 0.000 2.581 245 Y HA 0.768 5.319 4.550 0.000 0.000 0.345 245 Y C -0.988 175.006 175.900 0.157 0.000 1.036 245 Y CA -1.742 56.519 58.100 0.268 0.000 1.042 245 Y CB 1.179 39.619 38.460 -0.032 0.000 1.289 245 Y HN 0.658 8.938 8.280 -0.000 0.000 0.471 246 I N 2.604 123.421 120.570 0.411 0.000 2.404 246 I HA 0.483 4.653 4.170 0.001 0.000 0.293 246 I C -1.254 175.117 176.117 0.422 0.000 0.992 246 I CA -0.620 60.830 61.300 0.251 0.000 1.149 246 I CB 1.504 39.546 38.000 0.071 0.000 1.315 246 I HN 0.901 9.111 8.210 -0.000 0.000 0.446 247 Q N 7.268 127.297 119.800 0.383 0.000 2.281 247 Q HA 0.423 4.764 4.340 0.001 0.000 0.263 247 Q C -0.747 175.396 176.000 0.239 0.000 0.989 247 Q CA -0.668 55.338 55.803 0.339 0.000 0.852 247 Q CB 1.550 30.503 28.738 0.357 0.000 1.337 247 Q HN 0.770 9.040 8.270 -0.000 0.000 0.418 248 R N 2.574 123.156 120.500 0.137 0.000 3.627 248 R HA -0.309 4.031 4.340 0.001 0.000 0.281 248 R C 0.747 177.075 176.300 0.046 0.000 1.140 248 R CA 0.943 57.085 56.100 0.070 0.000 0.761 248 R CB -2.106 28.239 30.300 0.076 0.000 1.181 248 R HN 1.198 9.468 8.270 -0.000 0.000 0.472 249 G N -1.781 107.031 108.800 0.019 0.000 2.299 249 G HA2 -0.336 3.624 3.960 0.001 0.000 0.237 249 G HA3 -0.336 3.624 3.960 0.001 0.000 0.237 249 G C 0.227 175.092 174.900 -0.058 0.000 1.027 249 G CA 0.269 45.353 45.100 -0.028 0.000 0.619 249 G HN 0.922 9.212 8.290 -0.000 0.000 0.513 250 A N -0.080 122.724 122.820 -0.026 0.000 2.295 250 A HA 0.821 5.142 4.320 0.001 0.000 0.318 250 A C 0.086 177.449 177.584 -0.369 0.000 1.134 250 A CA 0.121 52.036 52.037 -0.204 0.000 0.827 250 A CB 1.705 20.575 19.000 -0.217 0.000 1.136 250 A HN 1.182 9.332 8.150 -0.000 0.000 0.493 251 V N 1.443 120.977 119.914 -0.633 0.000 2.472 251 V HA 0.510 4.631 4.120 0.001 0.000 0.290 251 V C -0.930 174.614 176.094 -0.917 0.000 1.037 251 V CA -0.180 61.734 62.300 -0.643 0.000 0.908 251 V CB 0.507 31.921 31.823 -0.682 0.000 0.985 251 V HN 0.775 8.965 8.190 -0.000 0.000 0.454 252 Y N 1.428 121.407 120.300 -0.535 0.000 2.605 252 Y HA 0.795 5.345 4.550 0.000 0.000 0.343 252 Y C 0.311 175.929 175.900 -0.471 0.000 1.036 252 Y CA -0.942 56.830 58.100 -0.548 0.000 1.065 252 Y CB 1.918 39.945 38.460 -0.722 0.000 1.288 252 Y HN 0.710 8.990 8.280 -0.000 0.000 0.481 253 A N 1.191 124.024 122.820 0.022 0.000 2.312 253 A HA 0.823 5.144 4.320 0.001 0.000 0.328 253 A C -0.964 176.815 177.584 0.325 0.000 1.158 253 A CA -0.390 51.803 52.037 0.260 0.000 0.821 253 A CB 1.404 20.647 19.000 0.404 0.000 1.170 253 A HN 0.697 8.847 8.150 -0.000 0.000 0.490 254 E N 0.471 120.938 120.200 0.446 0.000 2.401 254 E HA 0.171 4.521 4.350 0.001 0.000 0.280 254 E C -0.867 175.861 176.600 0.213 0.000 1.039 254 E CA -0.440 56.193 56.400 0.388 0.000 0.814 254 E CB 0.979 30.973 29.700 0.490 0.000 1.275 254 E HN 0.732 9.092 8.360 -0.000 0.000 0.448 255 N N 2.342 120.858 118.700 -0.307 0.000 2.417 255 N HA -0.059 4.681 4.740 0.001 0.000 0.272 255 N C 0.605 176.065 175.510 -0.084 0.000 1.304 255 N CA 0.139 52.730 53.050 -0.763 0.000 0.906 255 N CB 0.258 38.068 38.487 -1.128 0.000 1.135 255 N HN 0.521 8.901 8.380 -0.000 0.000 0.483 256 c N 3.817 122.357 118.600 -0.099 0.000 2.403 256 c HA -0.146 4.425 4.570 0.001 0.000 0.279 256 c C 2.440 176.557 174.090 0.045 0.000 1.269 256 c CA -0.053 56.195 56.329 -0.135 0.000 1.774 256 c CB -0.996 41.318 42.510 -0.326 0.000 1.993 256 c HN 0.783 9.013 8.230 -0.000 0.000 0.496 257 I N 0.701 121.281 120.570 0.017 0.000 2.567 257 I HA -0.034 4.136 4.170 0.001 0.000 0.257 257 I C 1.365 177.548 176.117 0.110 0.000 1.184 257 I CA 1.032 62.362 61.300 0.051 0.000 1.451 257 I CB -1.188 36.812 38.000 0.000 0.000 1.089 257 I HN 0.344 8.554 8.210 -0.000 0.000 0.441 258 L N 0.316 121.636 121.223 0.162 0.000 2.472 258 L HA 0.304 4.644 4.340 0.001 0.000 0.260 258 L C 0.599 177.629 176.870 0.268 0.000 1.209 258 L CA -0.379 54.548 54.840 0.144 0.000 0.817 258 L CB 0.297 42.397 42.059 0.068 0.000 1.106 258 L HN 0.050 8.280 8.230 -0.000 0.000 0.479 259 A N 0.991 123.870 122.820 0.098 0.000 2.312 259 A HA 0.884 5.204 4.320 0.001 0.000 0.328 259 A C -0.425 177.110 177.584 -0.081 0.000 1.158 259 A CA -0.022 52.070 52.037 0.091 0.000 0.821 259 A CB 1.396 20.354 19.000 -0.070 0.000 1.170 259 A HN 0.845 8.995 8.150 -0.000 0.000 0.490 260 A N 0.512 123.302 122.820 -0.050 0.000 2.586 260 A HA 0.700 5.020 4.320 0.001 0.000 0.290 260 A C -1.164 176.415 177.584 -0.009 0.000 1.086 260 A CA -0.651 51.224 52.037 -0.270 0.000 0.665 260 A CB 0.208 18.675 19.000 -0.887 0.000 1.279 260 A HN 0.694 8.844 8.150 -0.000 0.000 0.423 261 F N 1.380 121.093 119.950 -0.396 0.000 2.440 261 F HA 0.563 5.091 4.527 0.001 0.000 0.323 261 F C 1.388 177.136 175.800 -0.087 0.000 1.192 261 F CA 0.594 58.425 58.000 -0.281 0.000 1.252 261 F CB 1.281 39.842 39.000 -0.732 0.000 1.214 261 F HN 0.705 9.005 8.300 -0.000 0.000 0.578 262 S N 0.602 116.483 115.700 0.303 0.000 2.697 262 S HA 0.846 5.316 4.470 0.001 0.000 0.289 262 S C -1.044 173.729 174.600 0.288 0.000 1.149 262 S CA -0.942 57.470 58.200 0.352 0.000 0.850 262 S CB 2.087 65.449 63.200 0.270 0.000 1.151 262 S HN 0.394 8.704 8.310 -0.000 0.000 0.491 263 I N 0.680 121.355 120.570 0.174 0.000 2.499 263 I HA 0.406 4.576 4.170 0.001 0.000 0.288 263 I C -0.788 175.364 176.117 0.058 0.000 1.048 263 I CA -0.568 60.729 61.300 -0.006 0.000 1.062 263 I CB 1.686 39.595 38.000 -0.153 0.000 1.238 263 I HN 0.651 8.861 8.210 -0.000 0.000 0.426 264 c N 4.185 122.785 118.600 0.000 0.000 2.335 264 c HA 0.665 5.235 4.570 0.001 0.000 0.363 264 c C 0.000 174.169 174.090 0.132 0.000 1.198 264 c CA -0.308 56.036 56.329 0.025 0.000 2.279 264 c CB 1.376 43.840 42.510 -0.078 0.000 2.334 264 c HN 0.787 9.017 8.230 -0.000 0.000 0.559 265 Q N 1.413 121.309 119.800 0.161 0.000 2.353 265 Q HA 0.610 4.951 4.340 0.001 0.000 0.275 265 Q C -1.666 174.382 176.000 0.080 0.000 1.029 265 Q CA -0.496 55.351 55.803 0.074 0.000 0.848 265 Q CB 1.743 30.459 28.738 -0.038 0.000 1.390 265 Q HN 0.915 9.185 8.270 -0.000 0.000 0.401 266 K N 1.185 121.581 120.400 -0.006 0.000 2.533 266 K HA 0.548 4.868 4.320 0.001 0.000 0.272 266 K C -1.267 175.250 176.600 -0.138 0.000 0.985 266 K CA -1.142 55.102 56.287 -0.071 0.000 0.876 266 K CB 1.807 34.230 32.500 -0.128 0.000 1.452 266 K HN 0.350 8.600 8.250 -0.000 0.000 0.439 267 K N 0.880 121.210 120.400 -0.116 0.000 2.326 267 K HA 0.318 4.638 4.320 0.001 0.000 0.275 267 K C -0.059 176.463 176.600 -0.131 0.000 1.018 267 K CA -0.401 55.827 56.287 -0.099 0.000 0.962 267 K CB 1.147 33.604 32.500 -0.072 0.000 0.953 267 K HN 0.704 8.954 8.250 -0.000 0.000 0.475 268 A N 2.697 125.464 122.820 -0.089 0.000 2.462 268 A HA -0.009 4.311 4.320 0.001 0.000 0.243 268 A C 0.147 177.628 177.584 -0.173 0.000 1.076 268 A CA -0.292 51.663 52.037 -0.137 0.000 0.773 268 A CB -0.126 18.862 19.000 -0.020 0.000 1.010 268 A HN 0.809 8.959 8.150 -0.000 0.000 0.493 269 N N 1.461 120.011 118.700 -0.250 0.000 2.399 269 N HA 0.434 5.175 4.740 0.001 0.000 0.259 269 N C -0.612 174.774 175.510 -0.206 0.000 1.160 269 N CA 0.301 53.223 53.050 -0.213 0.000 0.946 269 N CB -0.281 38.067 38.487 -0.231 0.000 1.156 269 N HN 0.570 8.950 8.380 -0.000 0.000 0.489 270 L N 0.000 121.142 121.223 -0.135 0.000 2.949 270 L HA 0.000 4.340 4.340 0.001 0.000 0.249 270 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 270 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 270 L HN 0.000 8.230 8.230 -0.000 0.000 0.502