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 1e0r_1_B DATA FIRST_RESID 214 DATA SEQUENCE MNGIIVDKEK VHPGMPDVVK DAKIALLDAP LEIKKPEFDT NLRIEDPSMI DATA SEQUENCE QKFLAQEENM LREMVDKIKS VGANVVITQK GIDDMAQHYL SRAGIYAVRR DATA SEQUENCE VKKSDMDKLA KATGASIVST IDEISSSDLG TAERVEQVKV GEDYMTFVTG DATA SEQUENCE SKNH 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 214 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 214 M C 0.000 176.398 176.300 0.163 0.000 1.140 214 M CA 0.000 55.357 55.300 0.095 0.000 0.988 214 M CB 0.000 32.659 32.600 0.099 0.000 1.302 215 N N 1.759 120.553 118.700 0.156 0.000 2.384 215 N HA 0.998 5.738 4.740 0.000 0.000 0.301 215 N C -0.142 175.432 175.510 0.107 0.000 1.133 215 N CA 0.043 53.183 53.050 0.150 0.000 0.853 215 N CB 2.199 40.726 38.487 0.067 0.000 1.241 215 N HN 1.199 9.579 8.380 -0.000 0.000 0.502 216 G N -0.998 107.822 108.800 0.033 0.000 2.341 216 G HA2 0.533 4.493 3.960 0.000 0.000 0.293 216 G HA3 0.533 4.493 3.960 0.000 0.000 0.293 216 G C -1.418 173.304 174.900 -0.297 0.000 1.298 216 G CA 0.027 44.968 45.100 -0.264 0.000 0.868 216 G HN 1.557 9.847 8.290 -0.000 0.000 0.540 217 I N -1.355 118.958 120.570 -0.428 0.000 2.863 217 I HA 0.874 5.045 4.170 0.000 0.000 0.311 217 I C -0.075 175.896 176.117 -0.245 0.000 1.026 217 I CA -1.509 59.656 61.300 -0.224 0.000 1.077 217 I CB 2.056 39.987 38.000 -0.115 0.000 1.262 217 I HN 0.788 8.998 8.210 -0.000 0.000 0.461 218 I N 3.262 123.834 120.570 0.003 0.000 2.493 218 I HA 0.673 4.843 4.170 0.000 0.000 0.298 218 I C -1.357 174.794 176.117 0.057 0.000 0.998 218 I CA -0.934 60.428 61.300 0.103 0.000 1.137 218 I CB 1.735 39.860 38.000 0.210 0.000 1.310 218 I HN 0.438 8.648 8.210 -0.000 0.000 0.445 219 V N 6.274 126.230 119.914 0.071 0.000 2.378 219 V HA 0.187 4.307 4.120 0.000 0.000 0.288 219 V C -0.115 176.032 176.094 0.088 0.000 1.016 219 V CA -0.523 61.815 62.300 0.063 0.000 0.840 219 V CB 1.220 33.078 31.823 0.059 0.000 0.994 219 V HN 0.695 8.885 8.190 -0.000 0.000 0.431 220 D N 4.163 124.607 120.400 0.073 0.000 2.745 220 D HA 0.144 4.784 4.640 0.000 0.000 0.229 220 D C -0.052 176.294 176.300 0.077 0.000 1.088 220 D CA 0.300 54.344 54.000 0.075 0.000 1.054 220 D CB -0.206 40.628 40.800 0.056 0.000 1.132 220 D HN 0.348 8.718 8.370 -0.000 0.000 0.464 221 K N 0.669 121.128 120.400 0.097 0.000 2.513 221 K HA 0.271 4.591 4.320 0.000 0.000 0.251 221 K C -0.799 175.870 176.600 0.115 0.000 0.939 221 K CA -0.695 55.647 56.287 0.091 0.000 0.793 221 K CB 1.776 34.326 32.500 0.082 0.000 1.241 221 K HN 0.054 8.304 8.250 -0.000 0.000 0.431 222 E N 2.493 122.743 120.200 0.083 0.000 2.313 222 E HA 0.164 4.514 4.350 0.000 0.000 0.272 222 E C -0.672 175.911 176.600 -0.029 0.000 1.038 222 E CA -0.745 55.693 56.400 0.063 0.000 0.863 222 E CB 0.706 30.432 29.700 0.043 0.000 1.060 222 E HN 0.489 8.849 8.360 -0.000 0.000 0.402 223 K N 2.215 122.536 120.400 -0.131 0.000 2.489 223 K HA -0.006 4.314 4.320 0.000 0.000 0.278 223 K C 0.979 177.469 176.600 -0.184 0.000 1.000 223 K CA 0.106 56.191 56.287 -0.337 0.000 1.012 223 K CB 0.767 32.889 32.500 -0.630 0.000 0.903 223 K HN 0.397 8.647 8.250 -0.000 0.000 0.485 224 V N -0.987 118.842 119.914 -0.142 0.000 2.913 224 V HA -0.081 4.039 4.120 0.000 0.000 0.260 224 V C 0.653 176.717 176.094 -0.049 0.000 1.098 224 V CA 0.871 63.127 62.300 -0.073 0.000 1.121 224 V CB -0.990 30.811 31.823 -0.036 0.000 0.714 224 V HN 0.892 9.082 8.190 -0.000 0.000 0.487 225 H N 1.289 120.273 119.070 -0.143 0.000 2.589 225 H HA 0.430 4.986 4.556 0.001 0.000 0.351 225 H C -2.251 173.000 175.328 -0.128 0.000 1.074 225 H CA -1.766 54.214 56.048 -0.114 0.000 1.203 225 H CB 2.804 32.507 29.762 -0.099 0.000 1.558 225 H HN 0.036 8.316 8.280 -0.000 0.000 0.522 226 P HA -0.039 4.381 4.420 -0.000 0.000 0.223 226 P C 1.035 178.403 177.300 0.113 0.000 1.151 226 P CA 1.005 64.093 63.100 -0.020 0.000 0.787 226 P CB 0.145 31.782 31.700 -0.105 0.000 0.788 227 G N -0.887 108.154 108.800 0.401 0.000 2.985 227 G HA2 0.111 4.071 3.960 0.000 0.000 0.209 227 G HA3 0.111 4.071 3.960 0.000 0.000 0.209 227 G C 0.689 175.591 174.900 0.002 0.000 1.165 227 G CA -0.208 44.985 45.100 0.155 0.000 0.776 227 G HN 0.209 8.499 8.290 -0.000 0.000 0.541 228 M N 0.847 120.452 119.600 0.009 0.000 2.242 228 M HA 0.238 4.718 4.480 0.000 0.000 0.344 228 M C -2.165 174.138 176.300 0.004 0.000 1.140 228 M CA -1.633 53.632 55.300 -0.057 0.000 1.160 228 M CB 0.971 33.484 32.600 -0.144 0.000 1.491 228 M HN -0.204 8.086 8.290 -0.000 0.000 0.459 229 P HA -0.091 4.329 4.420 -0.000 0.000 0.264 229 P C -0.367 177.063 177.300 0.216 0.000 1.183 229 P CA 0.368 63.546 63.100 0.130 0.000 0.763 229 P CB 0.449 32.244 31.700 0.158 0.000 0.807 230 D N 0.977 121.473 120.400 0.159 0.000 2.289 230 D HA 0.035 4.675 4.640 0.000 0.000 0.207 230 D C 0.114 176.519 176.300 0.176 0.000 0.966 230 D CA 1.114 55.225 54.000 0.185 0.000 0.868 230 D CB 0.530 41.403 40.800 0.121 0.000 0.943 230 D HN 0.094 8.464 8.370 -0.000 0.000 0.514 231 V N 0.924 120.910 119.914 0.120 0.000 2.777 231 V HA 0.213 4.334 4.120 0.000 0.000 0.306 231 V C -0.487 175.623 176.094 0.028 0.000 1.112 231 V CA -0.719 61.613 62.300 0.053 0.000 0.917 231 V CB 2.974 34.823 31.823 0.044 0.000 1.018 231 V HN -0.314 7.876 8.190 -0.000 0.000 0.426 232 V N 4.910 124.804 119.914 -0.033 0.000 2.289 232 V HA 0.359 4.479 4.120 0.000 0.000 0.272 232 V C 0.092 176.165 176.094 -0.035 0.000 1.026 232 V CA -0.908 61.372 62.300 -0.033 0.000 0.807 232 V CB 1.220 33.000 31.823 -0.071 0.000 1.044 232 V HN 0.810 9.000 8.190 -0.000 0.000 0.443 233 K N 2.647 123.040 120.400 -0.011 0.000 2.298 233 K HA 0.367 4.687 4.320 0.000 0.000 0.280 233 K C -0.182 176.411 176.600 -0.011 0.000 1.032 233 K CA -0.206 56.076 56.287 -0.008 0.000 0.958 233 K CB 0.313 32.813 32.500 0.001 0.000 0.978 233 K HN 0.699 8.949 8.250 -0.000 0.000 0.472 234 D N 0.664 121.055 120.400 -0.014 0.000 3.187 234 D HA -0.178 4.462 4.640 0.000 0.000 0.244 234 D C -0.847 175.442 176.300 -0.019 0.000 1.114 234 D CA 0.739 54.730 54.000 -0.015 0.000 0.920 234 D CB -0.575 40.220 40.800 -0.008 0.000 0.970 234 D HN 0.641 9.011 8.370 -0.000 0.000 0.418 235 A N 1.660 124.462 122.820 -0.030 0.000 2.304 235 A HA 0.621 4.942 4.320 0.000 0.000 0.271 235 A C 0.555 178.124 177.584 -0.025 0.000 1.091 235 A CA -0.180 51.837 52.037 -0.034 0.000 0.812 235 A CB 0.846 19.811 19.000 -0.059 0.000 1.056 235 A HN 0.273 8.423 8.150 -0.000 0.000 0.489 236 K N 1.765 122.154 120.400 -0.017 0.000 2.895 236 K HA 0.312 4.632 4.320 0.000 0.000 0.191 236 K C -1.217 175.380 176.600 -0.006 0.000 1.117 236 K CA 0.071 56.352 56.287 -0.011 0.000 0.988 236 K CB 0.905 33.402 32.500 -0.006 0.000 1.181 236 K HN 0.663 8.913 8.250 -0.000 0.000 0.598 237 I N 2.083 122.646 120.570 -0.012 0.000 2.668 237 I HA -0.036 4.135 4.170 0.000 0.000 0.285 237 I C 0.536 176.655 176.117 0.004 0.000 1.168 237 I CA 0.180 61.477 61.300 -0.004 0.000 1.424 237 I CB 0.696 38.686 38.000 -0.015 0.000 1.377 237 I HN 0.454 8.664 8.210 -0.000 0.000 0.560 238 A N 8.081 130.910 122.820 0.015 0.000 2.322 238 A HA 0.508 4.828 4.320 0.000 0.000 0.327 238 A C -0.605 176.990 177.584 0.019 0.000 1.394 238 A CA -0.509 51.537 52.037 0.015 0.000 0.921 238 A CB 0.250 19.261 19.000 0.019 0.000 1.153 238 A HN 0.560 8.710 8.150 -0.000 0.000 0.523 239 L N 3.975 125.205 121.223 0.012 0.000 2.283 239 L HA 0.430 4.770 4.340 0.000 0.000 0.287 239 L C -0.297 176.582 176.870 0.014 0.000 1.073 239 L CA 0.515 55.363 54.840 0.013 0.000 0.822 239 L CB 0.280 42.343 42.059 0.007 0.000 1.186 239 L HN 0.603 8.833 8.230 -0.000 0.000 0.436 240 L N 2.948 124.182 121.223 0.018 0.000 2.313 240 L HA 0.587 4.927 4.340 0.000 0.000 0.268 240 L C -0.175 176.705 176.870 0.017 0.000 1.010 240 L CA -0.771 54.079 54.840 0.017 0.000 0.814 240 L CB 1.679 43.749 42.059 0.020 0.000 1.304 240 L HN 0.328 8.558 8.230 -0.000 0.000 0.441 241 D N 0.754 121.164 120.400 0.016 0.000 2.908 241 D HA 0.477 5.117 4.640 0.000 0.000 0.361 241 D C -0.921 175.388 176.300 0.016 0.000 1.416 241 D CA 0.046 54.055 54.000 0.015 0.000 0.796 241 D CB 0.964 41.771 40.800 0.013 0.000 1.185 241 D HN 0.630 9.000 8.370 -0.000 0.000 0.451 242 A N 0.702 123.533 122.820 0.018 0.000 2.475 242 A HA 0.745 5.065 4.320 0.000 0.000 0.301 242 A C -2.824 174.772 177.584 0.021 0.000 1.059 242 A CA -1.435 50.614 52.037 0.019 0.000 0.710 242 A CB 1.629 20.639 19.000 0.017 0.000 1.288 242 A HN -0.006 8.144 8.150 -0.000 0.000 0.408 243 P HA 0.309 4.729 4.420 -0.000 0.000 0.268 243 P C -0.791 176.524 177.300 0.025 0.000 1.204 243 P CA 0.189 63.303 63.100 0.023 0.000 0.768 243 P CB 0.440 32.154 31.700 0.024 0.000 0.842 244 L N 3.614 124.853 121.223 0.027 0.000 2.581 244 L HA 0.341 4.682 4.340 0.000 0.000 0.241 244 L C 0.302 177.192 176.870 0.033 0.000 1.265 244 L CA 0.072 54.931 54.840 0.033 0.000 0.954 244 L CB 0.077 42.159 42.059 0.038 0.000 1.269 244 L HN 0.421 8.651 8.230 -0.000 0.000 0.475 245 E N 1.015 121.231 120.200 0.027 0.000 2.456 245 E HA 0.557 4.907 4.350 0.000 0.000 0.276 245 E C -1.028 175.579 176.600 0.012 0.000 0.981 245 E CA -0.928 55.484 56.400 0.021 0.000 0.814 245 E CB 2.982 32.693 29.700 0.020 0.000 1.382 245 E HN 0.135 8.495 8.360 -0.000 0.000 0.459 246 I N 1.529 122.101 120.570 0.003 0.000 2.378 246 I HA 0.235 4.406 4.170 0.000 0.000 0.291 246 I C -0.437 175.674 176.117 -0.010 0.000 0.992 246 I CA -0.737 60.548 61.300 -0.026 0.000 1.154 246 I CB 1.332 39.314 38.000 -0.031 0.000 1.315 246 I HN 0.216 8.426 8.210 -0.000 0.000 0.448 247 K N 6.626 127.015 120.400 -0.019 0.000 2.378 247 K HA 0.164 4.484 4.320 0.000 0.000 0.288 247 K C -0.521 176.143 176.600 0.106 0.000 1.057 247 K CA -0.046 56.286 56.287 0.075 0.000 0.971 247 K CB 0.448 33.056 32.500 0.180 0.000 0.975 247 K HN 0.384 8.634 8.250 -0.000 0.000 0.475 248 K N 4.725 125.190 120.400 0.109 0.000 2.356 248 K HA 0.216 4.537 4.320 0.000 0.000 0.243 248 K C -2.505 174.180 176.600 0.141 0.000 1.072 248 K CA -1.744 54.612 56.287 0.115 0.000 1.014 248 K CB 0.730 33.271 32.500 0.067 0.000 1.523 248 K HN 0.289 8.539 8.250 -0.000 0.000 0.455 249 P HA 0.062 4.482 4.420 -0.000 0.000 0.276 249 P C -0.788 176.587 177.300 0.125 0.000 1.235 249 P CA -0.403 62.783 63.100 0.142 0.000 0.772 249 P CB 0.663 32.440 31.700 0.130 0.000 0.871 250 E N 2.124 122.380 120.200 0.093 0.000 2.366 250 E HA 0.097 4.447 4.350 0.000 0.000 0.266 250 E C -0.228 176.455 176.600 0.139 0.000 1.015 250 E CA -0.070 56.398 56.400 0.113 0.000 0.906 250 E CB -0.177 29.570 29.700 0.078 0.000 0.979 250 E HN 0.297 8.657 8.360 -0.000 0.000 0.443 251 F N 2.423 122.385 119.950 0.019 0.000 2.646 251 F HA -0.036 4.491 4.527 0.000 0.000 0.363 251 F C 0.860 176.663 175.800 0.004 0.000 1.143 251 F CA 1.199 59.207 58.000 0.014 0.000 1.356 251 F CB 0.537 39.546 39.000 0.015 0.000 1.055 251 F HN 0.513 8.813 8.300 -0.000 0.000 0.606 252 D N 2.083 122.189 120.400 -0.491 0.000 3.719 252 D HA 0.042 4.683 4.640 0.000 0.000 0.292 252 D C -0.317 175.726 176.300 -0.428 0.000 1.511 252 D CA 0.177 53.999 54.000 -0.295 0.000 0.760 252 D CB -0.323 40.391 40.800 -0.143 0.000 1.333 252 D HN 0.593 8.963 8.370 -0.000 0.000 0.684 253 T N -3.587 110.489 114.554 -0.796 0.000 2.640 253 T HA 0.407 4.758 4.350 0.000 0.000 0.316 253 T C 1.505 176.098 174.700 -0.178 0.000 1.036 253 T CA 0.971 62.791 62.100 -0.468 0.000 1.009 253 T CB 0.574 69.187 68.868 -0.425 0.000 1.017 253 T HN 0.648 8.888 8.240 -0.000 0.000 0.530 254 N N -1.467 117.171 118.700 -0.104 0.000 1.980 254 N HA -0.246 4.495 4.740 0.000 0.000 0.214 254 N C 1.797 177.270 175.510 -0.061 0.000 0.464 254 N CA 2.387 55.408 53.050 -0.048 0.000 4.270 254 N CB -1.975 36.502 38.487 -0.017 0.000 0.738 254 N HN 1.925 10.305 8.380 -0.000 0.000 0.226 255 L N -0.660 120.518 121.223 -0.076 0.000 2.599 255 L HA 0.805 5.146 4.340 0.000 0.000 0.230 255 L C 2.410 179.222 176.870 -0.096 0.000 1.141 255 L CA 2.555 57.352 54.840 -0.072 0.000 0.877 255 L CB -1.952 40.069 42.059 -0.063 0.000 1.009 255 L HN 1.824 10.054 8.230 -0.000 0.000 0.447 256 R N -0.166 120.254 120.500 -0.132 0.000 3.463 256 R HA 0.788 5.128 4.340 0.000 0.000 0.303 256 R C 0.651 176.882 176.300 -0.114 0.000 1.370 256 R CA 0.795 56.806 56.100 -0.149 0.000 1.524 256 R CB -1.890 28.269 30.300 -0.236 0.000 1.389 256 R HN 2.261 10.531 8.270 -0.000 0.000 0.640 257 I N -0.790 119.732 120.570 -0.080 0.000 9.285 257 I HA -0.271 3.899 4.170 0.000 0.000 0.126 257 I C 1.383 177.472 176.117 -0.046 0.000 1.859 257 I CA 0.793 62.059 61.300 -0.057 0.000 2.055 257 I CB -0.882 37.086 38.000 -0.054 0.000 3.971 257 I HN 0.511 8.721 8.210 -0.000 0.000 0.175 258 E N 0.314 120.496 120.200 -0.030 0.000 2.028 258 E HA -0.045 4.306 4.350 0.000 0.000 0.190 258 E C 0.954 177.546 176.600 -0.014 0.000 0.984 258 E CA 1.542 57.931 56.400 -0.019 0.000 0.800 258 E CB -0.216 29.477 29.700 -0.012 0.000 0.758 258 E HN 0.962 9.322 8.360 -0.000 0.000 0.448 259 D N 0.834 121.226 120.400 -0.013 0.000 2.382 259 D HA -0.016 4.624 4.640 0.000 0.000 0.259 259 D C -1.790 174.507 176.300 -0.005 0.000 1.224 259 D CA -1.143 52.855 54.000 -0.003 0.000 0.894 259 D CB 1.333 42.132 40.800 -0.001 0.000 1.127 259 D HN -0.152 8.218 8.370 -0.000 0.000 0.487 260 P HA -0.059 4.361 4.420 -0.000 0.000 0.218 260 P C 1.051 178.382 177.300 0.052 0.000 1.152 260 P CA 0.488 63.608 63.100 0.034 0.000 0.826 260 P CB 0.249 31.987 31.700 0.063 0.000 0.790 261 S N -0.940 114.790 115.700 0.050 0.000 2.520 261 S HA -0.163 4.308 4.470 0.000 0.000 0.249 261 S C 1.744 176.382 174.600 0.063 0.000 0.983 261 S CA 0.777 59.012 58.200 0.060 0.000 0.958 261 S CB -0.806 62.422 63.200 0.046 0.000 0.750 261 S HN 0.073 8.383 8.310 -0.000 0.000 0.527 262 M N 1.264 120.886 119.600 0.037 0.000 2.255 262 M HA -0.134 4.346 4.480 0.000 0.000 0.260 262 M C 1.969 178.316 176.300 0.078 0.000 1.069 262 M CA 1.726 57.043 55.300 0.027 0.000 1.089 262 M CB -1.088 31.491 32.600 -0.036 0.000 1.269 262 M HN 0.279 8.569 8.290 -0.000 0.000 0.434 263 I N 0.237 120.850 120.570 0.073 0.000 2.208 263 I HA -0.301 3.869 4.170 0.000 0.000 0.245 263 I C 2.360 178.595 176.117 0.197 0.000 1.097 263 I CA 1.492 62.884 61.300 0.154 0.000 1.363 263 I CB -1.182 36.928 38.000 0.183 0.000 1.051 263 I HN 0.480 8.690 8.210 -0.000 0.000 0.413 264 Q N 0.728 120.621 119.800 0.155 0.000 2.124 264 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 264 Q C 2.010 178.072 176.000 0.103 0.000 0.977 264 Q CA 1.609 57.484 55.803 0.121 0.000 0.850 264 Q CB -0.161 28.637 28.738 0.099 0.000 0.901 264 Q HN 0.630 8.900 8.270 -0.000 0.000 0.429 265 K N -0.750 119.719 120.400 0.115 0.000 2.361 265 K HA -0.008 4.313 4.320 0.000 0.000 0.196 265 K C 1.601 178.285 176.600 0.140 0.000 1.039 265 K CA 0.377 56.725 56.287 0.101 0.000 1.001 265 K CB -0.046 32.504 32.500 0.083 0.000 0.795 265 K HN 0.045 8.295 8.250 -0.000 0.000 0.495 266 F N 2.537 122.501 119.950 0.023 0.000 2.259 266 F HA 0.117 4.645 4.527 0.001 0.000 0.298 266 F C 1.589 177.406 175.800 0.028 0.000 1.088 266 F CA 0.685 58.698 58.000 0.021 0.000 1.358 266 F CB 0.011 39.021 39.000 0.017 0.000 1.040 266 F HN -0.130 8.170 8.300 -0.000 0.000 0.505 267 L N -0.321 120.876 121.223 -0.042 0.000 2.156 267 L HA -0.069 4.272 4.340 0.000 0.000 0.208 267 L C 2.735 179.538 176.870 -0.110 0.000 1.095 267 L CA 0.971 55.733 54.840 -0.131 0.000 0.770 267 L CB -1.226 40.832 42.059 -0.003 0.000 0.914 267 L HN 0.192 8.422 8.230 -0.000 0.000 0.439 268 A N -0.707 122.089 122.820 -0.041 0.000 1.972 268 A HA -0.193 4.127 4.320 0.000 0.000 0.219 268 A C 2.280 179.831 177.584 -0.055 0.000 1.169 268 A CA 1.170 53.194 52.037 -0.023 0.000 0.635 268 A CB -0.293 18.713 19.000 0.010 0.000 0.810 268 A HN 0.366 8.516 8.150 -0.000 0.000 0.446 269 Q N -0.394 119.352 119.800 -0.090 0.000 1.942 269 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 269 Q C 2.030 177.927 176.000 -0.173 0.000 0.987 269 Q CA 1.533 57.272 55.803 -0.107 0.000 0.844 269 Q CB -0.424 28.261 28.738 -0.089 0.000 0.911 269 Q HN 0.625 8.895 8.270 -0.000 0.000 0.423 270 E N 0.794 120.784 120.200 -0.349 0.000 2.114 270 E HA -0.245 4.105 4.350 0.000 0.000 0.199 270 E C 1.823 178.345 176.600 -0.130 0.000 1.008 270 E CA 1.136 57.358 56.400 -0.295 0.000 0.810 270 E CB -0.191 29.250 29.700 -0.431 0.000 0.739 270 E HN 0.445 8.805 8.360 -0.000 0.000 0.456 271 E N 0.748 120.892 120.200 -0.093 0.000 2.021 271 E HA -0.237 4.113 4.350 0.000 0.000 0.200 271 E C 1.725 178.327 176.600 0.004 0.000 1.015 271 E CA 1.796 58.196 56.400 -0.000 0.000 0.824 271 E CB -0.088 29.622 29.700 0.016 0.000 0.762 271 E HN 0.214 8.574 8.360 -0.000 0.000 0.454 272 N N -0.019 118.663 118.700 -0.030 0.000 2.223 272 N HA -0.145 4.595 4.740 0.000 0.000 0.185 272 N C 1.748 177.224 175.510 -0.057 0.000 1.016 272 N CA 1.430 54.449 53.050 -0.051 0.000 0.863 272 N CB -0.161 38.300 38.487 -0.043 0.000 0.983 272 N HN 0.241 8.621 8.380 -0.000 0.000 0.429 273 M N -0.025 119.546 119.600 -0.049 0.000 2.175 273 M HA -0.042 4.438 4.480 0.000 0.000 0.264 273 M C 1.776 178.058 176.300 -0.029 0.000 1.063 273 M CA 1.219 56.495 55.300 -0.040 0.000 1.119 273 M CB 0.061 32.635 32.600 -0.043 0.000 1.377 273 M HN 0.216 8.506 8.290 -0.000 0.000 0.415 274 L N 0.259 121.474 121.223 -0.014 0.000 2.056 274 L HA -0.114 4.226 4.340 0.000 0.000 0.207 274 L C 2.423 179.303 176.870 0.017 0.000 1.078 274 L CA 1.818 56.673 54.840 0.025 0.000 0.749 274 L CB -0.750 41.352 42.059 0.070 0.000 0.901 274 L HN 0.285 8.515 8.230 -0.000 0.000 0.433 275 R N -0.501 119.966 120.500 -0.055 0.000 2.096 275 R HA -0.157 4.183 4.340 0.000 0.000 0.235 275 R C 2.168 178.364 176.300 -0.174 0.000 1.127 275 R CA 1.716 57.660 56.100 -0.260 0.000 0.968 275 R CB -0.104 29.891 30.300 -0.507 0.000 0.861 275 R HN 0.526 8.796 8.270 -0.000 0.000 0.440 276 E N -0.106 120.029 120.200 -0.109 0.000 2.106 276 E HA -0.188 4.163 4.350 0.000 0.000 0.192 276 E C 2.038 178.609 176.600 -0.048 0.000 0.984 276 E CA 1.444 57.799 56.400 -0.076 0.000 0.806 276 E CB -0.019 29.648 29.700 -0.055 0.000 0.750 276 E HN 0.358 8.718 8.360 -0.000 0.000 0.458 277 M N 0.214 119.796 119.600 -0.030 0.000 2.213 277 M HA -0.151 4.329 4.480 0.000 0.000 0.263 277 M C 2.247 178.543 176.300 -0.008 0.000 1.062 277 M CA 0.987 56.281 55.300 -0.011 0.000 1.105 277 M CB -0.007 32.594 32.600 0.003 0.000 1.385 277 M HN 0.033 8.323 8.290 -0.000 0.000 0.417 278 V N -0.037 119.870 119.914 -0.011 0.000 2.453 278 V HA -0.215 3.905 4.120 0.000 0.000 0.247 278 V C 1.764 177.844 176.094 -0.024 0.000 1.048 278 V CA 1.560 63.859 62.300 -0.002 0.000 1.049 278 V CB -0.613 31.225 31.823 0.025 0.000 0.672 278 V HN 0.387 8.577 8.190 -0.000 0.000 0.457 279 D N 0.139 120.508 120.400 -0.052 0.000 2.117 279 D HA -0.178 4.462 4.640 0.000 0.000 0.198 279 D C 2.157 178.438 176.300 -0.032 0.000 0.982 279 D CA 1.281 55.250 54.000 -0.052 0.000 0.828 279 D CB -0.072 40.685 40.800 -0.071 0.000 0.967 279 D HN 0.394 8.764 8.370 -0.000 0.000 0.464 280 K N 0.585 120.969 120.400 -0.026 0.000 2.097 280 K HA -0.132 4.188 4.320 0.000 0.000 0.206 280 K C 2.075 178.669 176.600 -0.010 0.000 1.049 280 K CA 0.677 56.954 56.287 -0.017 0.000 0.933 280 K CB 0.079 32.571 32.500 -0.013 0.000 0.717 280 K HN -0.027 8.223 8.250 -0.000 0.000 0.442 281 I N 1.855 122.421 120.570 -0.007 0.000 2.127 281 I HA -0.281 3.889 4.170 0.000 0.000 0.241 281 I C 2.370 178.486 176.117 -0.002 0.000 1.075 281 I CA 1.526 62.826 61.300 0.000 0.000 1.334 281 I CB -1.068 36.936 38.000 0.007 0.000 1.040 281 I HN 0.274 8.484 8.210 -0.000 0.000 0.405 282 K N 0.992 121.388 120.400 -0.006 0.000 2.097 282 K HA -0.135 4.185 4.320 0.000 0.000 0.206 282 K C 1.511 178.106 176.600 -0.009 0.000 1.049 282 K CA 1.501 57.784 56.287 -0.007 0.000 0.933 282 K CB -0.030 32.462 32.500 -0.013 0.000 0.717 282 K HN 0.380 8.630 8.250 -0.000 0.000 0.442 283 S N 0.017 115.710 115.700 -0.012 0.000 3.033 283 S HA 0.085 4.556 4.470 0.000 0.000 0.258 283 S C 0.525 175.120 174.600 -0.008 0.000 1.207 283 S CA -0.329 57.864 58.200 -0.011 0.000 1.248 283 S CB 0.651 63.842 63.200 -0.014 0.000 0.932 283 S HN 0.087 8.397 8.310 -0.000 0.000 0.472 284 V N -0.469 119.442 119.914 -0.005 0.000 3.623 284 V HA 0.388 4.508 4.120 0.000 0.000 0.283 284 V C 1.456 177.549 176.094 -0.002 0.000 1.643 284 V CA 0.227 62.525 62.300 -0.004 0.000 1.121 284 V CB 0.099 31.920 31.823 -0.002 0.000 0.933 284 V HN 0.706 8.896 8.190 -0.000 0.000 0.420 285 G N 1.334 110.133 108.800 -0.003 0.000 2.234 285 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 285 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 285 G C 0.547 175.447 174.900 0.001 0.000 0.987 285 G CA 0.339 45.438 45.100 -0.002 0.000 0.625 285 G HN 1.530 9.820 8.290 -0.000 0.000 0.532 286 A N 0.719 123.541 122.820 0.003 0.000 2.546 286 A HA 0.483 4.804 4.320 0.000 0.000 0.243 286 A C 1.184 178.777 177.584 0.014 0.000 1.063 286 A CA 1.178 53.220 52.037 0.008 0.000 0.757 286 A CB 0.102 19.109 19.000 0.011 0.000 0.991 286 A HN 1.134 9.284 8.150 -0.000 0.000 0.503 287 N N 0.976 119.687 118.700 0.019 0.000 2.159 287 N HA 0.195 4.935 4.740 0.000 0.000 0.217 287 N C -0.767 174.779 175.510 0.059 0.000 1.223 287 N CA 0.072 53.140 53.050 0.030 0.000 0.896 287 N CB 0.573 39.072 38.487 0.020 0.000 1.064 287 N HN 0.257 8.637 8.380 -0.000 0.000 0.518 288 V N 0.710 120.658 119.914 0.057 0.000 2.777 288 V HA 0.441 4.561 4.120 0.000 0.000 0.306 288 V C -1.074 175.069 176.094 0.081 0.000 1.112 288 V CA -0.858 61.499 62.300 0.094 0.000 0.917 288 V CB 2.548 34.393 31.823 0.037 0.000 1.018 288 V HN -0.129 8.061 8.190 -0.000 0.000 0.426 289 V N 5.929 125.909 119.914 0.111 0.000 2.487 289 V HA 0.576 4.697 4.120 0.000 0.000 0.298 289 V C -0.537 175.610 176.094 0.090 0.000 1.028 289 V CA -0.340 62.006 62.300 0.078 0.000 0.860 289 V CB 1.936 33.794 31.823 0.058 0.000 0.991 289 V HN 0.728 8.918 8.190 -0.000 0.000 0.427 290 I N 3.978 124.586 120.570 0.064 0.000 2.495 290 I HA 0.320 4.490 4.170 0.000 0.000 0.277 290 I C 0.041 176.183 176.117 0.041 0.000 1.045 290 I CA -0.032 61.305 61.300 0.061 0.000 1.135 290 I CB 1.813 39.844 38.000 0.052 0.000 1.241 290 I HN 0.563 8.773 8.210 -0.000 0.000 0.469 291 T N 3.120 117.698 114.554 0.040 0.000 2.902 291 T HA 0.184 4.534 4.350 0.000 0.000 0.283 291 T C 0.632 175.348 174.700 0.027 0.000 1.009 291 T CA -0.114 62.004 62.100 0.030 0.000 1.051 291 T CB 1.901 70.786 68.868 0.028 0.000 0.999 291 T HN 0.704 8.944 8.240 -0.000 0.000 0.474 292 Q N 1.553 121.366 119.800 0.023 0.000 2.354 292 Q HA 0.142 4.482 4.340 0.000 0.000 0.203 292 Q C 0.298 176.310 176.000 0.020 0.000 0.933 292 Q CA 0.675 56.490 55.803 0.020 0.000 0.901 292 Q CB 0.214 28.962 28.738 0.017 0.000 1.007 292 Q HN 0.341 8.611 8.270 -0.000 0.000 0.495 293 K N -0.594 119.818 120.400 0.020 0.000 2.520 293 K HA 0.434 4.754 4.320 0.000 0.000 0.256 293 K C -0.163 176.449 176.600 0.020 0.000 1.033 293 K CA 0.067 56.366 56.287 0.019 0.000 1.007 293 K CB 0.566 33.078 32.500 0.020 0.000 1.330 293 K HN 0.168 8.418 8.250 -0.000 0.000 0.507 294 G N -0.249 108.562 108.800 0.019 0.000 2.502 294 G HA2 0.590 4.550 3.960 0.000 0.000 0.305 294 G HA3 0.590 4.550 3.960 0.000 0.000 0.305 294 G C -0.841 174.070 174.900 0.019 0.000 1.190 294 G CA -0.559 44.551 45.100 0.017 0.000 0.933 294 G HN 0.397 8.687 8.290 -0.000 0.000 0.503 295 I N 0.819 121.398 120.570 0.016 0.000 2.439 295 I HA 0.181 4.351 4.170 0.000 0.000 0.285 295 I C -0.372 175.753 176.117 0.013 0.000 1.021 295 I CA -0.683 60.629 61.300 0.019 0.000 1.091 295 I CB 1.906 39.917 38.000 0.019 0.000 1.242 295 I HN 0.432 8.642 8.210 -0.000 0.000 0.439 296 D N 3.936 124.346 120.400 0.016 0.000 2.361 296 D HA -0.019 4.622 4.640 0.000 0.000 0.239 296 D C 0.399 176.698 176.300 -0.001 0.000 1.200 296 D CA 0.359 54.363 54.000 0.006 0.000 0.915 296 D CB 1.424 42.230 40.800 0.010 0.000 1.170 296 D HN 0.561 8.931 8.370 -0.000 0.000 0.444 297 D N 0.690 121.078 120.400 -0.019 0.000 2.178 297 D HA -0.120 4.521 4.640 0.000 0.000 0.202 297 D C 1.892 178.169 176.300 -0.039 0.000 0.974 297 D CA 0.997 54.979 54.000 -0.030 0.000 0.841 297 D CB 0.201 40.969 40.800 -0.054 0.000 0.953 297 D HN 0.313 8.683 8.370 -0.000 0.000 0.478 298 M N 0.223 119.780 119.600 -0.072 0.000 2.132 298 M HA -0.065 4.415 4.480 0.000 0.000 0.263 298 M C 2.299 178.511 176.300 -0.147 0.000 1.065 298 M CA 0.882 56.079 55.300 -0.171 0.000 1.122 298 M CB -0.622 31.922 32.600 -0.093 0.000 1.365 298 M HN 0.066 8.356 8.290 -0.000 0.000 0.411 299 A N 0.368 123.193 122.820 0.008 0.000 1.845 299 A HA -0.219 4.102 4.320 0.000 0.000 0.215 299 A C 1.989 179.612 177.584 0.065 0.000 1.195 299 A CA 1.654 53.741 52.037 0.084 0.000 0.616 299 A CB -0.907 18.134 19.000 0.068 0.000 0.832 299 A HN 0.587 8.737 8.150 -0.000 0.000 0.443 300 Q N -1.223 118.612 119.800 0.059 0.000 2.133 300 Q HA -0.275 4.066 4.340 0.000 0.000 0.208 300 Q C 2.152 178.237 176.000 0.142 0.000 0.991 300 Q CA 1.748 57.614 55.803 0.106 0.000 0.867 300 Q CB -0.523 28.290 28.738 0.125 0.000 0.911 300 Q HN 0.890 9.161 8.270 -0.000 0.000 0.417 301 H N -0.229 118.849 119.070 0.014 0.000 2.270 301 H HA -0.177 4.379 4.556 0.001 0.000 0.299 301 H C 1.733 176.984 175.328 -0.128 0.000 1.077 301 H CA 1.809 57.808 56.048 -0.082 0.000 1.294 301 H CB -0.027 29.566 29.762 -0.283 0.000 1.371 301 H HN 0.271 8.551 8.280 -0.000 0.000 0.491 302 Y N 0.864 121.116 120.300 -0.080 0.000 2.181 302 Y HA -0.170 4.381 4.550 0.000 0.000 0.288 302 Y C 3.034 178.843 175.900 -0.151 0.000 1.146 302 Y CA 0.807 58.829 58.100 -0.129 0.000 1.164 302 Y CB -0.835 37.621 38.460 -0.006 0.000 0.982 302 Y HN 0.150 8.430 8.280 -0.000 0.000 0.515 303 L N -1.420 119.830 121.223 0.046 0.000 2.017 303 L HA -0.248 4.093 4.340 0.000 0.000 0.208 303 L C 2.673 179.481 176.870 -0.104 0.000 1.073 303 L CA 1.745 56.578 54.840 -0.012 0.000 0.745 303 L CB -0.793 41.266 42.059 -0.001 0.000 0.894 303 L HN 0.105 8.335 8.230 -0.000 0.000 0.432 304 S N -0.599 114.961 115.700 -0.233 0.000 2.399 304 S HA -0.202 4.268 4.470 0.000 0.000 0.231 304 S C 2.147 176.561 174.600 -0.309 0.000 1.022 304 S CA 1.186 59.148 58.200 -0.396 0.000 0.983 304 S CB -0.180 62.418 63.200 -1.004 0.000 0.803 304 S HN 0.281 8.591 8.310 -0.000 0.000 0.480 305 R N 0.041 120.373 120.500 -0.281 0.000 2.148 305 R HA 0.107 4.447 4.340 0.000 0.000 0.223 305 R C 1.790 178.030 176.300 -0.099 0.000 1.088 305 R CA 1.066 57.050 56.100 -0.194 0.000 0.985 305 R CB -0.226 29.978 30.300 -0.161 0.000 0.880 305 R HN 0.392 8.662 8.270 -0.000 0.000 0.451 306 A N -0.677 122.097 122.820 -0.076 0.000 2.308 306 A HA 0.258 4.579 4.320 0.000 0.000 0.217 306 A C 1.162 178.723 177.584 -0.037 0.000 1.216 306 A CA 0.535 52.546 52.037 -0.044 0.000 0.864 306 A CB 0.181 19.165 19.000 -0.026 0.000 0.902 306 A HN 0.445 8.595 8.150 -0.000 0.000 0.499 307 G N -0.378 108.388 108.800 -0.056 0.000 2.153 307 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 307 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 307 G C 0.059 174.963 174.900 0.006 0.000 0.994 307 G CA 0.435 45.516 45.100 -0.030 0.000 0.698 307 G HN 0.505 8.795 8.290 -0.000 0.000 0.521 308 I N 0.265 120.836 120.570 0.003 0.000 2.342 308 I HA 0.320 4.490 4.170 0.000 0.000 0.291 308 I C 0.608 176.768 176.117 0.072 0.000 1.010 308 I CA -1.175 60.152 61.300 0.046 0.000 1.308 308 I CB 0.832 38.852 38.000 0.033 0.000 1.400 308 I HN 0.133 8.343 8.210 -0.000 0.000 0.488 309 Y N 6.534 126.832 120.300 -0.004 0.000 2.402 309 Y HA 0.478 5.029 4.550 0.000 0.000 0.333 309 Y C 0.097 176.006 175.900 0.014 0.000 1.076 309 Y CA -0.311 57.794 58.100 0.008 0.000 1.299 309 Y CB 0.600 39.069 38.460 0.015 0.000 1.197 309 Y HN 0.635 8.915 8.280 -0.000 0.000 0.517 310 A N 5.373 128.131 122.820 -0.102 0.000 2.475 310 A HA 0.791 5.111 4.320 0.000 0.000 0.301 310 A C -1.577 175.980 177.584 -0.045 0.000 1.059 310 A CA -0.364 51.677 52.037 0.007 0.000 0.710 310 A CB 1.171 20.177 19.000 0.009 0.000 1.288 310 A HN 0.960 9.110 8.150 -0.000 0.000 0.408 311 V N -0.396 119.546 119.914 0.047 0.000 2.841 311 V HA 0.906 5.026 4.120 0.000 0.000 0.310 311 V C -0.459 175.659 176.094 0.039 0.000 1.090 311 V CA -0.986 61.339 62.300 0.043 0.000 0.930 311 V CB 1.492 33.374 31.823 0.099 0.000 1.014 311 V HN 1.260 9.450 8.190 -0.000 0.000 0.425 312 R N 2.063 122.579 120.500 0.026 0.000 2.919 312 R HA 0.728 5.068 4.340 0.000 0.000 0.260 312 R C -0.404 175.911 176.300 0.025 0.000 1.067 312 R CA -0.921 55.194 56.100 0.024 0.000 1.003 312 R CB 0.947 31.256 30.300 0.016 0.000 1.192 312 R HN 0.569 8.839 8.270 -0.000 0.000 0.488 313 R N -0.352 120.161 120.500 0.023 0.000 3.333 313 R HA -0.106 4.234 4.340 0.000 0.000 0.256 313 R C -0.719 175.596 176.300 0.024 0.000 1.010 313 R CA 0.467 56.580 56.100 0.021 0.000 0.680 313 R CB -2.346 27.965 30.300 0.018 0.000 1.102 313 R HN 0.509 8.779 8.270 -0.000 0.000 0.440 314 V N 1.441 121.371 119.914 0.027 0.000 2.555 314 V HA 0.066 4.187 4.120 0.000 0.000 0.286 314 V C 1.470 177.578 176.094 0.023 0.000 1.044 314 V CA -0.348 61.969 62.300 0.029 0.000 1.026 314 V CB 1.402 33.244 31.823 0.032 0.000 0.981 314 V HN 0.210 8.400 8.190 -0.000 0.000 0.480 315 K N 4.306 124.720 120.400 0.022 0.000 2.530 315 K HA -0.069 4.251 4.320 0.000 0.000 0.280 315 K C 1.417 178.026 176.600 0.015 0.000 1.004 315 K CA -0.090 56.208 56.287 0.018 0.000 1.071 315 K CB 0.321 32.833 32.500 0.019 0.000 0.876 315 K HN 0.593 8.843 8.250 -0.000 0.000 0.487 316 K N 2.552 122.960 120.400 0.013 0.000 2.044 316 K HA -0.198 4.122 4.320 0.000 0.000 0.210 316 K C 1.919 178.524 176.600 0.008 0.000 1.049 316 K CA 2.323 58.617 56.287 0.010 0.000 0.927 316 K CB -0.498 32.007 32.500 0.010 0.000 0.713 316 K HN 0.797 9.047 8.250 -0.000 0.000 0.443 317 S N 0.990 116.695 115.700 0.008 0.000 2.359 317 S HA -0.183 4.287 4.470 0.000 0.000 0.224 317 S C 1.561 176.164 174.600 0.005 0.000 1.035 317 S CA 1.805 60.009 58.200 0.006 0.000 1.018 317 S CB -0.419 62.785 63.200 0.007 0.000 0.876 317 S HN 0.252 8.562 8.310 -0.000 0.000 0.448 318 D N 1.264 121.668 120.400 0.007 0.000 2.149 318 D HA -0.043 4.597 4.640 0.000 0.000 0.198 318 D C 2.088 178.389 176.300 0.002 0.000 0.990 318 D CA 1.161 55.164 54.000 0.005 0.000 0.839 318 D CB -0.347 40.459 40.800 0.011 0.000 0.948 318 D HN 0.329 8.699 8.370 -0.000 0.000 0.460 319 M N 0.672 120.275 119.600 0.006 0.000 2.108 319 M HA -0.134 4.346 4.480 0.000 0.000 0.261 319 M C 1.398 177.697 176.300 -0.000 0.000 1.066 319 M CA 1.298 56.601 55.300 0.005 0.000 1.107 319 M CB -0.700 31.905 32.600 0.008 0.000 1.356 319 M HN -0.002 8.288 8.290 -0.000 0.000 0.406 320 D N -0.223 120.176 120.400 -0.001 0.000 2.123 320 D HA -0.118 4.522 4.640 0.000 0.000 0.200 320 D C 1.959 178.254 176.300 -0.008 0.000 0.976 320 D CA 0.957 54.955 54.000 -0.003 0.000 0.831 320 D CB -0.197 40.602 40.800 -0.001 0.000 0.974 320 D HN 0.386 8.756 8.370 -0.000 0.000 0.469 321 K N 0.788 121.183 120.400 -0.008 0.000 2.063 321 K HA -0.129 4.191 4.320 0.000 0.000 0.208 321 K C 2.189 178.776 176.600 -0.022 0.000 1.048 321 K CA 0.921 57.199 56.287 -0.014 0.000 0.928 321 K CB -0.170 32.322 32.500 -0.014 0.000 0.713 321 K HN 0.094 8.344 8.250 -0.000 0.000 0.442 322 L N 0.369 121.579 121.223 -0.022 0.000 2.156 322 L HA -0.088 4.252 4.340 0.000 0.000 0.208 322 L C 2.600 179.456 176.870 -0.024 0.000 1.095 322 L CA 0.844 55.667 54.840 -0.029 0.000 0.770 322 L CB -0.448 41.597 42.059 -0.024 0.000 0.914 322 L HN 0.315 8.545 8.230 -0.000 0.000 0.439 323 A N -0.225 122.586 122.820 -0.015 0.000 1.841 323 A HA -0.148 4.172 4.320 0.000 0.000 0.216 323 A C 1.314 178.889 177.584 -0.015 0.000 1.199 323 A CA 1.355 53.384 52.037 -0.012 0.000 0.621 323 A CB -0.257 18.738 19.000 -0.007 0.000 0.835 323 A HN 0.105 8.255 8.150 -0.000 0.000 0.445 324 K N 0.123 120.514 120.400 -0.015 0.000 2.502 324 K HA 0.526 4.846 4.320 0.000 0.000 0.244 324 K C 0.082 176.670 176.600 -0.021 0.000 1.249 324 K CA 0.676 56.954 56.287 -0.015 0.000 1.193 324 K CB -0.168 32.325 32.500 -0.012 0.000 1.674 324 K HN 0.564 8.814 8.250 -0.000 0.000 0.302 325 A N -0.451 122.354 122.820 -0.026 0.000 2.465 325 A HA -0.036 4.284 4.320 0.000 0.000 0.183 325 A C 1.012 178.573 177.584 -0.039 0.000 2.089 325 A CA 0.322 52.338 52.037 -0.035 0.000 1.171 325 A CB 0.034 19.007 19.000 -0.044 0.000 1.039 325 A HN 0.362 8.512 8.150 -0.000 0.000 0.429 326 T N -5.620 108.914 114.554 -0.033 0.000 3.028 326 T HA 0.469 4.819 4.350 0.000 0.000 0.262 326 T C 1.809 176.495 174.700 -0.023 0.000 0.916 326 T CA 1.618 63.699 62.100 -0.033 0.000 0.873 326 T CB 0.619 69.465 68.868 -0.036 0.000 1.232 326 T HN 2.017 10.257 8.240 -0.000 0.000 0.529 327 G N 2.120 110.908 108.800 -0.019 0.000 2.299 327 G HA2 -0.052 3.908 3.960 0.000 0.000 0.237 327 G HA3 -0.052 3.908 3.960 0.000 0.000 0.237 327 G C 0.603 175.496 174.900 -0.011 0.000 1.027 327 G CA -0.029 45.062 45.100 -0.014 0.000 0.619 327 G HN 1.467 9.757 8.290 -0.000 0.000 0.513 328 A N 0.250 123.062 122.820 -0.012 0.000 2.609 328 A HA 0.458 4.778 4.320 0.000 0.000 0.232 328 A C 0.782 178.363 177.584 -0.006 0.000 1.041 328 A CA 1.653 53.685 52.037 -0.009 0.000 0.753 328 A CB 0.113 19.107 19.000 -0.009 0.000 0.966 328 A HN 1.365 9.515 8.150 -0.000 0.000 0.510 329 S N 1.506 117.205 115.700 -0.003 0.000 2.449 329 S HA 0.455 4.926 4.470 0.000 0.000 0.310 329 S C 0.001 174.601 174.600 0.001 0.000 1.096 329 S CA -0.400 57.799 58.200 -0.001 0.000 1.095 329 S CB 0.962 64.162 63.200 -0.001 0.000 1.007 329 S HN 0.530 8.840 8.310 -0.000 0.000 0.474 330 I N 3.220 123.791 120.570 0.002 0.000 2.664 330 I HA 0.039 4.209 4.170 0.000 0.000 0.284 330 I C -0.394 175.726 176.117 0.006 0.000 1.154 330 I CA -0.052 61.251 61.300 0.005 0.000 1.402 330 I CB 0.135 38.138 38.000 0.005 0.000 1.395 330 I HN 0.246 8.456 8.210 -0.000 0.000 0.545 331 V N 6.595 126.514 119.914 0.008 0.000 2.364 331 V HA 0.104 4.224 4.120 0.000 0.000 0.272 331 V C 0.888 176.988 176.094 0.010 0.000 1.036 331 V CA -0.028 62.277 62.300 0.008 0.000 0.880 331 V CB 1.272 33.100 31.823 0.008 0.000 0.991 331 V HN 0.821 9.011 8.190 -0.000 0.000 0.460 332 S N 2.613 118.318 115.700 0.009 0.000 2.524 332 S HA 0.065 4.536 4.470 0.000 0.000 0.216 332 S C 0.773 175.380 174.600 0.011 0.000 0.987 332 S CA 0.254 58.461 58.200 0.011 0.000 0.909 332 S CB 0.269 63.475 63.200 0.010 0.000 0.781 332 S HN 0.815 9.125 8.310 -0.000 0.000 0.521 333 T N 1.842 116.402 114.554 0.010 0.000 2.963 333 T HA 0.359 4.709 4.350 0.000 0.000 0.328 333 T C 0.800 175.505 174.700 0.009 0.000 1.048 333 T CA -0.434 61.672 62.100 0.010 0.000 1.033 333 T CB 1.215 70.088 68.868 0.009 0.000 1.010 333 T HN -0.093 8.147 8.240 -0.000 0.000 0.469 334 I N 2.193 122.768 120.570 0.009 0.000 2.145 334 I HA -0.227 3.943 4.170 0.000 0.000 0.244 334 I C 1.991 178.111 176.117 0.005 0.000 1.075 334 I CA 1.839 63.143 61.300 0.008 0.000 1.332 334 I CB -0.176 37.829 38.000 0.009 0.000 1.033 334 I HN 0.582 8.792 8.210 -0.000 0.000 0.410 335 D N 0.133 120.535 120.400 0.004 0.000 2.097 335 D HA -0.143 4.498 4.640 0.000 0.000 0.195 335 D C 1.341 177.643 176.300 0.002 0.000 0.989 335 D CA 1.012 55.013 54.000 0.002 0.000 0.827 335 D CB -0.190 40.611 40.800 0.002 0.000 0.966 335 D HN 0.286 8.656 8.370 -0.000 0.000 0.456 336 E N 0.463 120.665 120.200 0.003 0.000 2.651 336 E HA 0.067 4.417 4.350 0.000 0.000 0.236 336 E C -0.006 176.595 176.600 0.002 0.000 1.422 336 E CA 0.119 56.521 56.400 0.003 0.000 1.534 336 E CB -0.318 29.384 29.700 0.004 0.000 1.381 336 E HN 0.445 8.805 8.360 -0.000 0.000 0.435 337 I N 0.318 120.889 120.570 0.002 0.000 2.846 337 I HA 0.237 4.407 4.170 0.000 0.000 0.307 337 I C -0.348 175.769 176.117 0.000 0.000 1.053 337 I CA -0.463 60.838 61.300 0.002 0.000 1.050 337 I CB 1.633 39.635 38.000 0.003 0.000 1.239 337 I HN 0.013 8.223 8.210 -0.000 0.000 0.439 338 S N 2.219 117.919 115.700 -0.000 0.000 2.656 338 S HA 0.316 4.786 4.470 0.000 0.000 0.273 338 S C 0.212 174.811 174.600 -0.001 0.000 1.168 338 S CA -0.574 57.625 58.200 -0.001 0.000 0.817 338 S CB 1.517 64.716 63.200 -0.002 0.000 1.146 338 S HN 0.539 8.849 8.310 -0.000 0.000 0.475 339 S N 1.307 117.005 115.700 -0.002 0.000 2.465 339 S HA -0.104 4.367 4.470 0.000 0.000 0.241 339 S C 1.964 176.563 174.600 -0.003 0.000 1.000 339 S CA 1.373 59.572 58.200 -0.003 0.000 0.964 339 S CB -0.646 62.552 63.200 -0.003 0.000 0.763 339 S HN 0.927 9.237 8.310 -0.000 0.000 0.512 340 S N 1.847 117.545 115.700 -0.003 0.000 2.436 340 S HA -0.047 4.423 4.470 0.000 0.000 0.228 340 S C 1.259 175.858 174.600 -0.003 0.000 1.014 340 S CA 0.584 58.782 58.200 -0.003 0.000 0.950 340 S CB -0.285 62.913 63.200 -0.003 0.000 0.784 340 S HN 0.425 8.735 8.310 -0.000 0.000 0.504 341 D N 1.509 121.908 120.400 -0.002 0.000 2.310 341 D HA 0.095 4.735 4.640 0.000 0.000 0.212 341 D C 0.716 177.015 176.300 -0.002 0.000 0.965 341 D CA 0.396 54.396 54.000 -0.001 0.000 0.879 341 D CB -0.097 40.703 40.800 0.001 0.000 0.921 341 D HN 0.444 8.814 8.370 -0.000 0.000 0.510 342 L N 0.578 121.800 121.223 -0.002 0.000 2.476 342 L HA 0.247 4.588 4.340 0.000 0.000 0.264 342 L C 1.157 178.023 176.870 -0.007 0.000 1.224 342 L CA -0.260 54.578 54.840 -0.003 0.000 0.821 342 L CB 0.464 42.521 42.059 -0.003 0.000 1.101 342 L HN -0.120 8.110 8.230 -0.000 0.000 0.488 343 G N -0.052 108.742 108.800 -0.010 0.000 2.448 343 G HA2 0.581 4.541 3.960 0.000 0.000 0.324 343 G HA3 0.581 4.541 3.960 0.000 0.000 0.324 343 G C -0.821 174.067 174.900 -0.021 0.000 1.203 343 G CA -0.306 44.784 45.100 -0.016 0.000 0.954 343 G HN 0.485 8.775 8.290 -0.000 0.000 0.480 344 T N 0.104 114.644 114.554 -0.023 0.000 2.902 344 T HA 0.747 5.097 4.350 0.000 0.000 0.283 344 T C 0.010 174.688 174.700 -0.037 0.000 1.009 344 T CA -0.042 62.043 62.100 -0.026 0.000 1.051 344 T CB 1.702 70.557 68.868 -0.021 0.000 0.999 344 T HN 1.210 9.450 8.240 -0.000 0.000 0.474 345 A N 1.300 124.096 122.820 -0.041 0.000 2.589 345 A HA 0.561 4.881 4.320 0.000 0.000 0.296 345 A C 0.665 178.222 177.584 -0.044 0.000 1.062 345 A CA -0.673 51.332 52.037 -0.054 0.000 0.686 345 A CB 1.274 20.228 19.000 -0.076 0.000 1.282 345 A HN 0.858 9.008 8.150 -0.000 0.000 0.404 346 E N 0.454 120.630 120.200 -0.040 0.000 2.016 346 E HA -0.025 4.325 4.350 0.000 0.000 0.190 346 E C 0.668 177.255 176.600 -0.022 0.000 0.985 346 E CA 1.022 57.408 56.400 -0.023 0.000 0.802 346 E CB 0.126 29.820 29.700 -0.011 0.000 0.762 346 E HN 0.510 8.870 8.360 -0.000 0.000 0.448 347 R N 0.302 120.787 120.500 -0.024 0.000 2.518 347 R HA 0.297 4.637 4.340 0.000 0.000 0.296 347 R C -1.965 174.309 176.300 -0.044 0.000 1.080 347 R CA -0.380 55.711 56.100 -0.014 0.000 0.922 347 R CB 1.802 32.125 30.300 0.038 0.000 1.184 347 R HN -0.058 8.212 8.270 -0.000 0.000 0.445 348 V N 5.634 125.483 119.914 -0.109 0.000 2.350 348 V HA 0.368 4.489 4.120 0.000 0.000 0.276 348 V C -0.242 175.690 176.094 -0.270 0.000 1.028 348 V CA -0.161 62.012 62.300 -0.213 0.000 0.860 348 V CB 1.055 32.701 31.823 -0.296 0.000 0.990 348 V HN 0.883 9.073 8.190 -0.000 0.000 0.453 349 E N 3.754 123.860 120.200 -0.157 0.000 2.429 349 E HA 0.537 4.887 4.350 0.000 0.000 0.276 349 E C -1.119 175.529 176.600 0.080 0.000 0.953 349 E CA -1.106 55.251 56.400 -0.071 0.000 0.787 349 E CB 2.035 31.765 29.700 0.050 0.000 1.307 349 E HN 0.475 8.835 8.360 -0.000 0.000 0.458 350 Q N 1.655 121.585 119.800 0.217 0.000 2.303 350 Q HA 0.427 4.768 4.340 0.000 0.000 0.257 350 Q C -0.813 175.313 176.000 0.211 0.000 0.941 350 Q CA -0.779 55.206 55.803 0.304 0.000 0.931 350 Q CB 1.489 30.452 28.738 0.375 0.000 1.215 350 Q HN 0.514 8.784 8.270 -0.000 0.000 0.437 351 V N 1.060 121.082 119.914 0.180 0.000 2.715 351 V HA 0.610 4.730 4.120 0.000 0.000 0.310 351 V C -0.902 175.216 176.094 0.040 0.000 1.054 351 V CA -1.093 61.252 62.300 0.074 0.000 0.928 351 V CB 1.726 33.541 31.823 -0.014 0.000 1.007 351 V HN 0.807 8.997 8.190 -0.000 0.000 0.437 352 K N 2.712 123.062 120.400 -0.082 0.000 2.281 352 K HA 0.588 4.908 4.320 0.000 0.000 0.272 352 K C -0.933 175.547 176.600 -0.201 0.000 1.048 352 K CA -0.613 55.502 56.287 -0.287 0.000 0.898 352 K CB 1.538 33.736 32.500 -0.504 0.000 1.128 352 K HN 0.715 8.965 8.250 -0.000 0.000 0.460 353 V N 5.474 125.295 119.914 -0.156 0.000 2.096 353 V HA 0.205 4.325 4.120 0.000 0.000 0.259 353 V C 1.210 177.239 176.094 -0.109 0.000 1.420 353 V CA 0.418 62.660 62.300 -0.097 0.000 1.336 353 V CB -0.736 31.064 31.823 -0.039 0.000 1.394 353 V HN 1.197 9.387 8.190 -0.000 0.000 0.494 354 G N 2.783 111.503 108.800 -0.133 0.000 3.274 354 G HA2 -0.352 3.608 3.960 0.000 0.000 0.313 354 G HA3 -0.352 3.608 3.960 0.000 0.000 0.313 354 G C 0.994 175.813 174.900 -0.135 0.000 1.295 354 G CA 0.776 45.809 45.100 -0.112 0.000 1.004 354 G HN 0.458 8.748 8.290 -0.000 0.000 0.614 355 E N 1.581 121.728 120.200 -0.089 0.000 2.008 355 E HA 0.062 4.412 4.350 0.000 0.000 0.191 355 E C 0.685 177.242 176.600 -0.073 0.000 0.986 355 E CA 1.288 57.651 56.400 -0.061 0.000 0.807 355 E CB -0.114 29.575 29.700 -0.019 0.000 0.766 355 E HN 0.683 9.043 8.360 -0.000 0.000 0.450 356 D N -1.533 118.837 120.400 -0.049 0.000 2.432 356 D HA 0.208 4.848 4.640 0.000 0.000 0.258 356 D C -0.936 175.324 176.300 -0.066 0.000 1.146 356 D CA -0.111 53.906 54.000 0.028 0.000 1.015 356 D CB 0.553 41.392 40.800 0.067 0.000 1.107 356 D HN -0.033 8.337 8.370 -0.000 0.000 0.529 357 Y N -0.110 120.206 120.300 0.028 0.000 2.393 357 Y HA 0.575 5.126 4.550 0.000 0.000 0.341 357 Y C -0.029 175.907 175.900 0.059 0.000 0.988 357 Y CA -0.668 57.456 58.100 0.041 0.000 1.078 357 Y CB 1.266 39.748 38.460 0.038 0.000 1.203 357 Y HN 0.099 8.379 8.280 -0.000 0.000 0.453 358 M N 0.822 120.550 119.600 0.214 0.000 2.667 358 M HA 0.453 4.933 4.480 0.000 0.000 0.286 358 M C -0.641 175.795 176.300 0.227 0.000 1.270 358 M CA -0.840 54.571 55.300 0.185 0.000 0.826 358 M CB 2.697 35.379 32.600 0.137 0.000 1.743 358 M HN 0.568 8.858 8.290 -0.000 0.000 0.460 359 T N 0.599 115.288 114.554 0.224 0.000 2.795 359 T HA 0.599 4.949 4.350 0.000 0.000 0.282 359 T C -1.627 173.196 174.700 0.207 0.000 0.980 359 T CA -0.337 61.909 62.100 0.243 0.000 1.012 359 T CB 0.390 69.434 68.868 0.294 0.000 0.936 359 T HN 0.392 8.632 8.240 -0.000 0.000 0.457 360 F N 5.292 125.250 119.950 0.013 0.000 2.450 360 F HA 0.715 5.242 4.527 0.000 0.000 0.332 360 F C -0.972 174.799 175.800 -0.048 0.000 1.093 360 F CA -0.777 57.217 58.000 -0.010 0.000 1.003 360 F CB 1.472 40.468 39.000 -0.006 0.000 1.151 360 F HN 0.342 8.642 8.300 -0.000 0.000 0.474 361 V N 3.983 123.459 119.914 -0.730 0.000 2.531 361 V HA 0.547 4.667 4.120 0.000 0.000 0.301 361 V C -0.375 175.316 176.094 -0.672 0.000 1.034 361 V CA -0.547 61.447 62.300 -0.508 0.000 0.865 361 V CB 1.796 33.437 31.823 -0.304 0.000 0.995 361 V HN 0.908 9.098 8.190 -0.000 0.000 0.424 362 T N 0.954 115.303 114.554 -0.343 0.000 2.907 362 T HA 0.890 5.240 4.350 0.000 0.000 0.292 362 T C -0.085 174.547 174.700 -0.113 0.000 1.043 362 T CA 0.073 62.052 62.100 -0.202 0.000 1.003 362 T CB 1.767 70.631 68.868 -0.006 0.000 1.084 362 T HN 2.253 10.493 8.240 -0.000 0.000 0.483 363 G N 0.692 109.445 108.800 -0.077 0.000 2.675 363 G HA2 0.285 4.246 3.960 0.000 0.000 0.686 363 G HA3 0.285 4.246 3.960 0.000 0.000 0.686 363 G C 0.211 175.077 174.900 -0.057 0.000 1.215 363 G CA 0.246 45.314 45.100 -0.053 0.000 0.777 363 G HN 2.183 10.473 8.290 -0.000 0.000 0.638 364 S N -1.550 114.127 115.700 -0.039 0.000 2.981 364 S HA -0.261 4.209 4.470 0.000 0.000 0.274 364 S C 2.361 176.940 174.600 -0.036 0.000 1.297 364 S CA 3.121 61.300 58.200 -0.035 0.000 1.266 364 S CB -1.582 61.596 63.200 -0.037 0.000 1.542 364 S HN 2.451 10.761 8.310 -0.000 0.000 0.674 365 K N -0.976 119.399 120.400 -0.042 0.000 2.029 365 K HA 0.500 4.821 4.320 0.000 0.000 0.205 365 K C 1.181 177.765 176.600 -0.025 0.000 1.042 365 K CA 2.345 58.609 56.287 -0.040 0.000 0.949 365 K CB -1.520 30.948 32.500 -0.052 0.000 0.740 365 K HN 1.483 9.733 8.250 -0.000 0.000 0.442 366 N N -3.649 115.039 118.700 -0.020 0.000 3.689 366 N HA 0.525 5.265 4.740 0.000 0.000 0.340 366 N C 0.700 176.205 175.510 -0.008 0.000 1.466 366 N CA 1.027 54.070 53.050 -0.012 0.000 0.673 366 N CB -0.319 38.163 38.487 -0.009 0.000 3.077 366 N HN 1.965 10.345 8.380 -0.000 0.000 0.535 367 H N 0.000 119.068 119.070 -0.004 0.000 2.539 367 H HA 0.000 4.556 4.556 0.000 0.000 0.296 367 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 367 H CB 0.000 29.762 29.762 0.001 0.000 1.292 367 H HN 0.000 8.280 8.280 -0.000 0.000 0.496