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 1t5i_1_A DATA FIRST_RESID 261 DATA SEQUENCE GLQQYYVKLK DNEKNRKLFD LLDVLEFNQV VIFVKSVQRC IALAQLLVEQ DATA SEQUENCE NFPAIAIHRG MPQEERLSRY QQFKDFQRRI LVATNLFGRG MDIERVNIAF DATA SEQUENCE NYDMPEDSDT YLHRVARAGR FGTKGLAITF VSDENDAKIL NDVQDRFEVN DATA SEQUENCE ISELPXXXXX XXXXEQTR 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 261 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 261 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 261 G C 0.000 174.912 174.900 0.019 0.000 0.946 261 G CA 0.000 45.117 45.100 0.028 0.000 0.502 262 L N 1.595 122.832 121.223 0.024 0.000 3.709 262 L HA -0.140 4.198 4.340 -0.004 0.000 0.626 262 L C -0.008 176.870 176.870 0.013 0.000 1.119 262 L CA 0.899 55.747 54.840 0.014 0.000 0.996 262 L CB -1.471 40.581 42.059 -0.012 0.000 1.327 262 L HN 0.555 8.785 8.230 -0.000 0.000 0.808 263 Q N 2.778 122.604 119.800 0.043 0.000 2.304 263 Q HA 0.236 4.574 4.340 -0.004 0.000 0.260 263 Q C 0.086 176.078 176.000 -0.012 0.000 0.965 263 Q CA -0.118 55.692 55.803 0.012 0.000 0.898 263 Q CB 1.130 29.953 28.738 0.142 0.000 1.196 263 Q HN 0.485 8.755 8.270 -0.000 0.000 0.402 264 Q N 2.185 121.872 119.800 -0.187 0.000 2.282 264 Q HA 0.518 4.856 4.340 -0.004 0.000 0.260 264 Q C -1.296 174.494 176.000 -0.351 0.000 0.964 264 Q CA -0.287 55.456 55.803 -0.100 0.000 0.880 264 Q CB 1.313 30.079 28.738 0.048 0.000 1.286 264 Q HN 0.482 8.752 8.270 -0.000 0.000 0.445 265 Y N 0.326 120.681 120.300 0.091 0.000 2.644 265 Y HA 0.537 5.085 4.550 -0.004 0.000 0.338 265 Y C -0.972 175.020 175.900 0.153 0.000 1.119 265 Y CA -1.179 56.953 58.100 0.054 0.000 1.060 265 Y CB 1.510 39.953 38.460 -0.029 0.000 1.294 265 Y HN 0.602 8.882 8.280 -0.000 0.000 0.472 266 Y N -1.957 118.506 120.300 0.271 0.000 2.562 266 Y HA 0.881 5.429 4.550 -0.003 0.000 0.345 266 Y C -2.091 173.933 175.900 0.206 0.000 1.045 266 Y CA -1.760 56.468 58.100 0.213 0.000 1.028 266 Y CB 1.091 39.628 38.460 0.129 0.000 1.297 266 Y HN 0.328 8.608 8.280 -0.000 0.000 0.463 267 V N 3.296 123.450 119.914 0.400 0.000 2.531 267 V HA 0.396 4.514 4.120 -0.004 0.000 0.301 267 V C -0.955 175.291 176.094 0.253 0.000 1.034 267 V CA -1.247 61.194 62.300 0.234 0.000 0.865 267 V CB 1.784 33.706 31.823 0.165 0.000 0.995 267 V HN 0.791 8.981 8.190 -0.000 0.000 0.424 268 K N 5.650 126.174 120.400 0.207 0.000 2.264 268 K HA 0.791 5.108 4.320 -0.004 0.000 0.277 268 K C -1.143 175.465 176.600 0.014 0.000 1.067 268 K CA -0.551 55.813 56.287 0.128 0.000 0.900 268 K CB 1.231 33.822 32.500 0.153 0.000 1.124 268 K HN 0.427 8.677 8.250 -0.000 0.000 0.469 269 L N -0.997 120.198 121.223 -0.048 0.000 2.600 269 L HA 0.548 4.885 4.340 -0.004 0.000 0.257 269 L C -0.942 175.865 176.870 -0.105 0.000 1.048 269 L CA -1.307 53.470 54.840 -0.105 0.000 0.869 269 L CB 0.582 42.516 42.059 -0.209 0.000 1.482 269 L HN 0.423 8.653 8.230 -0.000 0.000 0.408 270 K N 0.015 120.354 120.400 -0.102 0.000 2.237 270 K HA 0.145 4.462 4.320 -0.004 0.000 0.270 270 K C 0.101 176.630 176.600 -0.118 0.000 1.015 270 K CA -0.023 56.214 56.287 -0.084 0.000 0.949 270 K CB 1.157 33.620 32.500 -0.061 0.000 0.976 270 K HN 0.845 9.095 8.250 -0.000 0.000 0.472 271 D N 1.671 122.015 120.400 -0.093 0.000 2.182 271 D HA -0.195 4.443 4.640 -0.004 0.000 0.201 271 D C 1.151 177.393 176.300 -0.097 0.000 0.986 271 D CA 1.599 55.534 54.000 -0.107 0.000 0.847 271 D CB 0.084 40.850 40.800 -0.055 0.000 0.942 271 D HN 0.609 8.979 8.370 -0.000 0.000 0.467 272 N N -0.223 118.438 118.700 -0.067 0.000 2.521 272 N HA -0.074 4.664 4.740 -0.004 0.000 0.188 272 N C 0.623 176.088 175.510 -0.076 0.000 1.146 272 N CA 0.493 53.514 53.050 -0.048 0.000 0.893 272 N CB -0.105 38.367 38.487 -0.026 0.000 0.975 272 N HN 0.371 8.751 8.380 -0.000 0.000 0.451 273 E N -0.179 119.945 120.200 -0.127 0.000 2.489 273 E HA 0.122 4.469 4.350 -0.004 0.000 0.204 273 E C 1.033 177.482 176.600 -0.252 0.000 1.006 273 E CA -0.160 56.144 56.400 -0.159 0.000 0.936 273 E CB 0.238 29.841 29.700 -0.161 0.000 1.002 273 E HN 0.351 8.711 8.360 -0.000 0.000 0.488 274 K N 1.183 121.408 120.400 -0.292 0.000 2.032 274 K HA -0.127 4.190 4.320 -0.004 0.000 0.209 274 K C 1.776 178.269 176.600 -0.178 0.000 1.048 274 K CA 1.266 57.321 56.287 -0.387 0.000 0.927 274 K CB -0.022 32.190 32.500 -0.480 0.000 0.712 274 K HN 0.019 8.269 8.250 -0.000 0.000 0.441 275 N N 0.760 119.365 118.700 -0.160 0.000 2.120 275 N HA -0.182 4.556 4.740 -0.004 0.000 0.188 275 N C 1.766 176.798 175.510 -0.796 0.000 1.024 275 N CA 1.052 53.786 53.050 -0.527 0.000 0.852 275 N CB -0.240 37.959 38.487 -0.480 0.000 1.003 275 N HN 0.228 8.608 8.380 -0.000 0.000 0.424 276 R N 1.155 121.441 120.500 -0.358 0.000 2.073 276 R HA -0.120 4.218 4.340 -0.004 0.000 0.234 276 R C 1.961 178.202 176.300 -0.098 0.000 1.134 276 R CA 1.553 57.565 56.100 -0.147 0.000 0.952 276 R CB -0.030 30.231 30.300 -0.066 0.000 0.850 276 R HN -0.068 8.202 8.270 -0.000 0.000 0.433 277 K N 0.545 120.844 120.400 -0.169 0.000 2.097 277 K HA -0.114 4.204 4.320 -0.004 0.000 0.205 277 K C 1.919 178.538 176.600 0.031 0.000 1.050 277 K CA 1.092 57.308 56.287 -0.119 0.000 0.938 277 K CB -0.487 31.797 32.500 -0.359 0.000 0.718 277 K HN 0.203 8.453 8.250 -0.000 0.000 0.442 278 L N 0.179 121.407 121.223 0.008 0.000 1.994 278 L HA -0.031 4.306 4.340 -0.004 0.000 0.208 278 L C 1.963 178.862 176.870 0.048 0.000 1.071 278 L CA 1.759 56.629 54.840 0.049 0.000 0.745 278 L CB -0.693 41.343 42.059 -0.038 0.000 0.892 278 L HN 0.286 8.516 8.230 -0.000 0.000 0.431 279 F N -0.324 119.631 119.950 0.008 0.000 2.126 279 F HA -0.278 4.246 4.527 -0.004 0.000 0.299 279 F C 2.362 178.229 175.800 0.111 0.000 1.096 279 F CA 0.786 58.814 58.000 0.047 0.000 1.255 279 F CB -0.455 38.617 39.000 0.120 0.000 0.997 279 F HN 0.217 8.517 8.300 -0.000 0.000 0.479 280 D N 0.716 121.288 120.400 0.287 0.000 2.084 280 D HA -0.157 4.480 4.640 -0.004 0.000 0.194 280 D C 2.355 178.782 176.300 0.213 0.000 0.990 280 D CA 1.197 55.326 54.000 0.214 0.000 0.826 280 D CB -0.511 40.373 40.800 0.141 0.000 0.971 280 D HN 0.269 8.639 8.370 -0.000 0.000 0.453 281 L N 0.487 121.841 121.223 0.218 0.000 2.131 281 L HA -0.125 4.213 4.340 -0.004 0.000 0.210 281 L C 2.562 179.612 176.870 0.300 0.000 1.092 281 L CA 0.448 55.448 54.840 0.266 0.000 0.759 281 L CB -0.261 42.033 42.059 0.392 0.000 0.903 281 L HN 0.025 8.255 8.230 -0.000 0.000 0.435 282 L N -0.363 121.001 121.223 0.234 0.000 2.201 282 L HA -0.195 4.142 4.340 -0.004 0.000 0.212 282 L C 1.770 178.946 176.870 0.510 0.000 1.105 282 L CA 1.207 56.218 54.840 0.285 0.000 0.775 282 L CB -0.465 41.504 42.059 -0.151 0.000 0.913 282 L HN 0.361 8.591 8.230 -0.000 0.000 0.440 283 D N -1.431 119.208 120.400 0.398 0.000 2.240 283 D HA -0.126 4.511 4.640 -0.004 0.000 0.206 283 D C 2.037 178.472 176.300 0.225 0.000 0.963 283 D CA 0.400 54.595 54.000 0.324 0.000 0.863 283 D CB -0.020 40.932 40.800 0.254 0.000 0.973 283 D HN 0.016 8.386 8.370 -0.000 0.000 0.501 284 V N 0.484 120.525 119.914 0.211 0.000 2.591 284 V HA 0.076 4.193 4.120 -0.004 0.000 0.249 284 V C 0.448 176.636 176.094 0.157 0.000 1.053 284 V CA 0.615 63.006 62.300 0.152 0.000 1.068 284 V CB -0.150 31.748 31.823 0.125 0.000 0.689 284 V HN 0.094 8.284 8.190 -0.000 0.000 0.462 285 L N 1.164 122.527 121.223 0.233 0.000 2.350 285 L HA 0.432 4.769 4.340 -0.004 0.000 0.275 285 L C 0.126 177.162 176.870 0.277 0.000 1.099 285 L CA -0.425 54.562 54.840 0.245 0.000 0.808 285 L CB 0.723 42.957 42.059 0.291 0.000 1.149 285 L HN 0.101 8.331 8.230 -0.000 0.000 0.442 286 E N 3.008 123.315 120.200 0.177 0.000 2.259 286 E HA 0.465 4.812 4.350 -0.004 0.000 0.281 286 E C -0.992 175.731 176.600 0.204 0.000 1.027 286 E CA 0.009 56.459 56.400 0.084 0.000 0.838 286 E CB 1.517 31.244 29.700 0.045 0.000 1.066 286 E HN 0.370 8.730 8.360 -0.000 0.000 0.401 287 F N 1.222 121.227 119.950 0.092 0.000 2.725 287 F HA 0.433 4.958 4.527 -0.003 0.000 0.309 287 F C -0.056 175.807 175.800 0.104 0.000 1.132 287 F CA -0.915 57.147 58.000 0.103 0.000 0.957 287 F CB 0.632 39.714 39.000 0.137 0.000 1.286 287 F HN 0.088 8.388 8.300 -0.000 0.000 0.440 288 N N 0.045 118.954 118.700 0.348 0.000 2.531 288 N HA 0.124 4.861 4.740 -0.004 0.000 0.223 288 N C -0.501 175.281 175.510 0.453 0.000 1.023 288 N CA 0.464 53.676 53.050 0.270 0.000 1.124 288 N CB 0.009 38.620 38.487 0.206 0.000 1.427 288 N HN 0.552 8.932 8.380 -0.000 0.000 0.558 289 Q N 1.079 121.081 119.800 0.337 0.000 2.274 289 Q HA 0.550 4.887 4.340 -0.004 0.000 0.260 289 Q C -0.720 175.456 176.000 0.292 0.000 0.974 289 Q CA -0.510 55.431 55.803 0.232 0.000 0.876 289 Q CB 2.779 31.437 28.738 -0.134 0.000 1.297 289 Q HN -0.030 8.240 8.270 -0.000 0.000 0.446 290 V N 1.103 121.191 119.914 0.290 0.000 2.962 290 V HA 0.622 4.739 4.120 -0.004 0.000 0.313 290 V C -0.845 175.310 176.094 0.102 0.000 1.099 290 V CA -0.897 61.474 62.300 0.119 0.000 0.971 290 V CB 2.586 34.310 31.823 -0.163 0.000 1.028 290 V HN 0.528 8.718 8.190 -0.000 0.000 0.430 291 V N 4.967 124.879 119.914 -0.003 0.000 2.656 291 V HA 0.687 4.805 4.120 -0.004 0.000 0.307 291 V C -1.139 174.809 176.094 -0.243 0.000 1.051 291 V CA -0.390 61.767 62.300 -0.238 0.000 0.893 291 V CB 1.861 33.478 31.823 -0.343 0.000 0.999 291 V HN 0.748 8.938 8.190 -0.000 0.000 0.426 292 I N 6.601 126.945 120.570 -0.377 0.000 2.447 292 I HA 0.469 4.637 4.170 -0.004 0.000 0.287 292 I C -1.151 174.758 176.117 -0.348 0.000 1.023 292 I CA -0.271 60.883 61.300 -0.243 0.000 1.083 292 I CB 1.893 39.747 38.000 -0.243 0.000 1.245 292 I HN 0.465 8.675 8.210 -0.000 0.000 0.434 293 F N 5.974 125.931 119.950 0.011 0.000 2.421 293 F HA 0.634 5.159 4.527 -0.004 0.000 0.337 293 F C 0.328 176.163 175.800 0.058 0.000 1.105 293 F CA -0.744 57.265 58.000 0.015 0.000 1.049 293 F CB 1.752 40.756 39.000 0.007 0.000 1.139 293 F HN 0.154 8.454 8.300 -0.000 0.000 0.479 294 V N 0.314 120.366 119.914 0.231 0.000 3.074 294 V HA 0.484 4.602 4.120 -0.004 0.000 0.314 294 V C 0.261 176.454 176.094 0.164 0.000 1.117 294 V CA -1.198 61.220 62.300 0.196 0.000 1.014 294 V CB 1.996 33.868 31.823 0.082 0.000 1.057 294 V HN 0.829 9.019 8.190 -0.000 0.000 0.438 295 K N 0.951 121.438 120.400 0.145 0.000 2.418 295 K HA 0.225 4.543 4.320 -0.004 0.000 0.195 295 K C 0.620 177.260 176.600 0.067 0.000 1.035 295 K CA 0.920 57.265 56.287 0.097 0.000 1.003 295 K CB 0.046 32.598 32.500 0.087 0.000 0.793 295 K HN 0.991 9.241 8.250 -0.000 0.000 0.494 296 S N -1.111 114.624 115.700 0.058 0.000 2.588 296 S HA 0.282 4.750 4.470 -0.004 0.000 0.275 296 S C 0.831 175.425 174.600 -0.009 0.000 1.130 296 S CA -0.936 57.278 58.200 0.024 0.000 0.855 296 S CB 1.843 65.051 63.200 0.015 0.000 1.116 296 S HN -0.159 8.151 8.310 -0.000 0.000 0.472 297 V N 1.883 121.760 119.914 -0.060 0.000 2.343 297 V HA -0.206 3.912 4.120 -0.004 0.000 0.247 297 V C 2.794 178.773 176.094 -0.191 0.000 1.051 297 V CA 2.249 64.426 62.300 -0.204 0.000 1.036 297 V CB -1.184 30.438 31.823 -0.336 0.000 0.654 297 V HN 0.911 9.101 8.190 -0.000 0.000 0.451 298 Q N -0.374 119.358 119.800 -0.113 0.000 2.084 298 Q HA -0.215 4.123 4.340 -0.004 0.000 0.202 298 Q C 2.483 178.453 176.000 -0.049 0.000 0.978 298 Q CA 1.649 57.407 55.803 -0.075 0.000 0.844 298 Q CB -0.217 28.497 28.738 -0.040 0.000 0.898 298 Q HN 0.590 8.860 8.270 -0.000 0.000 0.426 299 R N -0.363 120.119 120.500 -0.029 0.000 2.115 299 R HA -0.073 4.265 4.340 -0.004 0.000 0.226 299 R C 2.486 178.749 176.300 -0.061 0.000 1.100 299 R CA 0.962 57.047 56.100 -0.025 0.000 0.980 299 R CB -0.466 29.848 30.300 0.024 0.000 0.875 299 R HN 0.295 8.565 8.270 -0.000 0.000 0.445 300 C N 0.683 119.958 119.300 -0.043 0.000 2.453 300 C HA -0.035 4.423 4.460 -0.004 0.000 0.277 300 C C 2.438 177.416 174.990 -0.021 0.000 1.262 300 C CA 0.642 59.643 59.018 -0.027 0.000 1.718 300 C CB -0.752 27.012 27.740 0.040 0.000 2.031 300 C HN 0.425 8.655 8.230 -0.000 0.000 0.480 301 I N 1.359 121.919 120.570 -0.017 0.000 2.179 301 I HA -0.145 4.023 4.170 -0.004 0.000 0.242 301 I C 2.866 178.978 176.117 -0.010 0.000 1.088 301 I CA 1.661 62.965 61.300 0.007 0.000 1.357 301 I CB -0.656 37.340 38.000 -0.007 0.000 1.051 301 I HN 0.405 8.615 8.210 -0.000 0.000 0.409 302 A N 0.767 123.572 122.820 -0.025 0.000 1.877 302 A HA -0.218 4.099 4.320 -0.004 0.000 0.216 302 A C 2.257 179.823 177.584 -0.031 0.000 1.186 302 A CA 1.546 53.572 52.037 -0.018 0.000 0.620 302 A CB -0.865 18.126 19.000 -0.015 0.000 0.822 302 A HN 0.373 8.523 8.150 -0.000 0.000 0.443 303 L N -0.124 121.047 121.223 -0.087 0.000 2.042 303 L HA -0.097 4.240 4.340 -0.004 0.000 0.210 303 L C 2.672 179.500 176.870 -0.070 0.000 1.076 303 L CA 2.245 57.002 54.840 -0.139 0.000 0.749 303 L CB -0.894 40.971 42.059 -0.323 0.000 0.893 303 L HN 0.359 8.589 8.230 -0.000 0.000 0.432 304 A N -1.122 121.663 122.820 -0.059 0.000 1.902 304 A HA -0.271 4.047 4.320 -0.004 0.000 0.217 304 A C 2.160 179.753 177.584 0.015 0.000 1.181 304 A CA 1.877 53.900 52.037 -0.024 0.000 0.623 304 A CB -0.585 18.405 19.000 -0.017 0.000 0.818 304 A HN 0.673 8.823 8.150 -0.000 0.000 0.443 305 Q N -0.440 119.370 119.800 0.017 0.000 2.084 305 Q HA -0.104 4.234 4.340 -0.004 0.000 0.202 305 Q C 2.127 178.156 176.000 0.048 0.000 0.978 305 Q CA 1.431 57.252 55.803 0.030 0.000 0.844 305 Q CB -0.353 28.400 28.738 0.025 0.000 0.898 305 Q HN 0.664 8.934 8.270 -0.000 0.000 0.426 306 L N 0.362 121.624 121.223 0.064 0.000 2.017 306 L HA -0.222 4.116 4.340 -0.004 0.000 0.208 306 L C 2.370 179.316 176.870 0.128 0.000 1.073 306 L CA 1.045 55.955 54.840 0.116 0.000 0.745 306 L CB -0.434 41.738 42.059 0.189 0.000 0.894 306 L HN 0.285 8.515 8.230 -0.000 0.000 0.432 307 L N -1.071 120.238 121.223 0.143 0.000 2.012 307 L HA -0.236 4.102 4.340 -0.004 0.000 0.210 307 L C 2.562 179.547 176.870 0.192 0.000 1.073 307 L CA 1.068 56.025 54.840 0.195 0.000 0.748 307 L CB -0.667 41.460 42.059 0.113 0.000 0.891 307 L HN 0.062 8.292 8.230 -0.000 0.000 0.431 308 V N 0.067 120.050 119.914 0.115 0.000 2.324 308 V HA -0.351 3.766 4.120 -0.004 0.000 0.250 308 V C 2.504 178.620 176.094 0.037 0.000 1.060 308 V CA 2.219 64.567 62.300 0.080 0.000 1.042 308 V CB -0.528 31.326 31.823 0.053 0.000 0.650 308 V HN 0.530 8.720 8.190 -0.000 0.000 0.450 309 E N -0.394 119.823 120.200 0.027 0.000 2.153 309 E HA -0.233 4.115 4.350 -0.004 0.000 0.194 309 E C 1.850 178.420 176.600 -0.051 0.000 0.988 309 E CA 0.910 57.307 56.400 -0.006 0.000 0.811 309 E CB 0.021 29.725 29.700 0.006 0.000 0.746 309 E HN 0.543 8.903 8.360 -0.000 0.000 0.466 310 Q N 0.440 120.205 119.800 -0.058 0.000 2.282 310 Q HA 0.029 4.367 4.340 -0.004 0.000 0.205 310 Q C -0.372 175.441 176.000 -0.312 0.000 0.915 310 Q CA 0.192 55.892 55.803 -0.172 0.000 0.949 310 Q CB 0.051 28.674 28.738 -0.192 0.000 1.035 310 Q HN 0.314 8.584 8.270 -0.000 0.000 0.484 311 N N -0.376 118.209 118.700 -0.193 0.000 2.780 311 N HA -0.188 4.549 4.740 -0.004 0.000 0.248 311 N C -1.419 173.911 175.510 -0.300 0.000 1.102 311 N CA 0.520 53.432 53.050 -0.230 0.000 0.697 311 N CB -1.783 36.539 38.487 -0.276 0.000 1.028 311 N HN 0.203 8.583 8.380 -0.000 0.000 0.554 312 F N 0.636 120.586 119.950 0.001 0.000 2.403 312 F HA 0.339 4.864 4.527 -0.004 0.000 0.355 312 F C -1.747 174.085 175.800 0.054 0.000 1.119 312 F CA -2.173 55.857 58.000 0.049 0.000 1.007 312 F CB 1.695 40.722 39.000 0.045 0.000 1.194 312 F HN -0.156 8.144 8.300 -0.000 0.000 0.443 313 P HA 0.039 4.459 4.420 -0.000 0.000 0.252 313 P C -0.611 176.793 177.300 0.173 0.000 1.635 313 P CA 0.432 63.635 63.100 0.172 0.000 1.206 313 P CB 0.082 31.877 31.700 0.159 0.000 1.911 314 A N 3.961 126.861 122.820 0.134 0.000 2.311 314 A HA 0.815 5.132 4.320 -0.004 0.000 0.334 314 A C -0.507 177.104 177.584 0.045 0.000 1.139 314 A CA -0.963 51.122 52.037 0.079 0.000 0.830 314 A CB 1.144 20.170 19.000 0.043 0.000 1.234 314 A HN 0.519 8.669 8.150 -0.000 0.000 0.483 315 I N -0.150 120.422 120.570 0.003 0.000 2.752 315 I HA 0.641 4.808 4.170 -0.004 0.000 0.295 315 I C -0.413 175.672 176.117 -0.054 0.000 1.219 315 I CA -0.678 60.614 61.300 -0.013 0.000 1.030 315 I CB 1.951 39.951 38.000 -0.001 0.000 1.259 315 I HN 0.817 9.027 8.210 -0.000 0.000 0.423 316 A N 7.916 130.719 122.820 -0.029 0.000 2.305 316 A HA 0.829 5.147 4.320 -0.004 0.000 0.322 316 A C -0.967 176.591 177.584 -0.045 0.000 1.187 316 A CA -0.465 51.563 52.037 -0.015 0.000 0.825 316 A CB 0.730 19.767 19.000 0.061 0.000 1.164 316 A HN 0.614 8.764 8.150 -0.000 0.000 0.498 317 I N 4.561 125.101 120.570 -0.050 0.000 2.468 317 I HA 0.346 4.514 4.170 -0.004 0.000 0.285 317 I C -0.507 175.622 176.117 0.020 0.000 1.039 317 I CA -0.405 60.817 61.300 -0.130 0.000 1.074 317 I CB 1.507 39.421 38.000 -0.143 0.000 1.228 317 I HN 0.943 9.153 8.210 -0.000 0.000 0.436 318 H N 5.035 124.146 119.070 0.069 0.000 2.894 318 H HA 0.555 5.109 4.556 -0.005 0.000 0.368 318 H C -0.834 174.657 175.328 0.272 0.000 1.181 318 H CA -1.305 54.856 56.048 0.188 0.000 1.146 318 H CB 1.200 31.021 29.762 0.098 0.000 1.839 318 H HN 0.570 8.850 8.280 -0.000 0.000 0.557 319 R N -0.056 120.762 120.500 0.530 0.000 2.697 319 R HA 0.283 4.621 4.340 -0.004 0.000 0.265 319 R C 0.693 177.203 176.300 0.350 0.000 1.009 319 R CA 0.708 57.062 56.100 0.422 0.000 1.099 319 R CB -0.125 30.314 30.300 0.231 0.000 0.965 319 R HN 1.032 9.302 8.270 -0.000 0.000 0.428 320 G N 1.692 110.631 108.800 0.230 0.000 2.279 320 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.223 320 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.223 320 G C 0.228 175.177 174.900 0.081 0.000 1.015 320 G CA 0.038 45.235 45.100 0.161 0.000 0.621 320 G HN 0.555 8.845 8.290 -0.000 0.000 0.506 321 M N 2.299 121.895 119.600 -0.007 0.000 2.238 321 M HA 0.260 4.738 4.480 -0.004 0.000 0.350 321 M C -2.030 174.205 176.300 -0.109 0.000 1.321 321 M CA -1.047 54.170 55.300 -0.139 0.000 1.097 321 M CB 0.338 32.733 32.600 -0.340 0.000 1.713 321 M HN -0.008 8.282 8.290 -0.000 0.000 0.455 322 P HA -0.064 4.356 4.420 -0.000 0.000 0.266 322 P C 0.331 177.569 177.300 -0.102 0.000 1.195 322 P CA -0.082 62.980 63.100 -0.063 0.000 0.768 322 P CB 0.454 32.127 31.700 -0.044 0.000 0.838 323 Q N 2.736 122.489 119.800 -0.079 0.000 2.156 323 Q HA -0.279 4.059 4.340 -0.004 0.000 0.211 323 Q C 1.743 177.685 176.000 -0.097 0.000 0.995 323 Q CA 2.103 57.849 55.803 -0.096 0.000 0.877 323 Q CB -0.402 28.309 28.738 -0.045 0.000 0.920 323 Q HN 0.625 8.895 8.270 -0.000 0.000 0.416 324 E N -0.246 119.915 120.200 -0.065 0.000 2.106 324 E HA -0.198 4.149 4.350 -0.004 0.000 0.192 324 E C 1.835 178.397 176.600 -0.063 0.000 0.984 324 E CA 1.203 57.573 56.400 -0.051 0.000 0.806 324 E CB -0.065 29.616 29.700 -0.032 0.000 0.750 324 E HN 0.486 8.846 8.360 -0.000 0.000 0.458 325 E N 0.418 120.568 120.200 -0.084 0.000 2.072 325 E HA -0.182 4.166 4.350 -0.004 0.000 0.190 325 E C 2.193 178.717 176.600 -0.127 0.000 0.982 325 E CA 0.662 57.006 56.400 -0.093 0.000 0.803 325 E CB 0.074 29.713 29.700 -0.102 0.000 0.755 325 E HN 0.179 8.539 8.360 -0.000 0.000 0.453 326 R N 0.290 120.673 120.500 -0.195 0.000 2.083 326 R HA -0.131 4.206 4.340 -0.004 0.000 0.237 326 R C 2.599 178.820 176.300 -0.132 0.000 1.137 326 R CA 1.479 57.419 56.100 -0.267 0.000 0.951 326 R CB -0.423 29.585 30.300 -0.488 0.000 0.851 326 R HN 0.302 8.572 8.270 -0.000 0.000 0.434 327 L N 0.085 121.255 121.223 -0.088 0.000 2.093 327 L HA -0.146 4.191 4.340 -0.004 0.000 0.208 327 L C 2.739 179.633 176.870 0.041 0.000 1.085 327 L CA 1.092 55.937 54.840 0.009 0.000 0.755 327 L CB -0.531 41.526 42.059 -0.003 0.000 0.904 327 L HN 0.237 8.467 8.230 -0.000 0.000 0.435 328 S N 0.059 115.758 115.700 -0.002 0.000 2.356 328 S HA -0.179 4.289 4.470 -0.004 0.000 0.223 328 S C 2.168 176.772 174.600 0.007 0.000 1.032 328 S CA 1.208 59.408 58.200 -0.000 0.000 1.005 328 S CB -0.044 63.147 63.200 -0.016 0.000 0.867 328 S HN 0.325 8.635 8.310 -0.000 0.000 0.449 329 R N -1.016 119.482 120.500 -0.003 0.000 2.066 329 R HA -0.069 4.268 4.340 -0.004 0.000 0.232 329 R C 2.260 178.588 176.300 0.048 0.000 1.131 329 R CA 1.634 57.734 56.100 0.001 0.000 0.955 329 R CB -0.736 29.541 30.300 -0.039 0.000 0.851 329 R HN 0.572 8.842 8.270 -0.000 0.000 0.432 330 Y N 2.048 122.316 120.300 -0.054 0.000 2.333 330 Y HA -0.242 4.306 4.550 -0.003 0.000 0.290 330 Y C 2.497 178.434 175.900 0.061 0.000 1.144 330 Y CA 1.560 59.659 58.100 -0.001 0.000 1.228 330 Y CB -0.149 38.290 38.460 -0.034 0.000 0.985 330 Y HN 0.003 8.283 8.280 -0.000 0.000 0.542 331 Q N 0.534 120.346 119.800 0.020 0.000 2.124 331 Q HA -0.220 4.118 4.340 -0.004 0.000 0.202 331 Q C 2.052 177.990 176.000 -0.103 0.000 0.977 331 Q CA 2.110 57.883 55.803 -0.050 0.000 0.850 331 Q CB -0.275 28.464 28.738 0.002 0.000 0.901 331 Q HN 0.630 8.900 8.270 -0.000 0.000 0.429 332 Q N -1.268 118.501 119.800 -0.052 0.000 2.124 332 Q HA -0.145 4.193 4.340 -0.004 0.000 0.202 332 Q C 1.772 177.731 176.000 -0.067 0.000 0.977 332 Q CA 1.304 57.086 55.803 -0.036 0.000 0.850 332 Q CB -0.258 28.483 28.738 0.006 0.000 0.901 332 Q HN 0.407 8.677 8.270 -0.000 0.000 0.429 333 F N 1.813 121.586 119.950 -0.295 0.000 2.113 333 F HA -0.143 4.383 4.527 -0.003 0.000 0.297 333 F C 1.832 177.287 175.800 -0.575 0.000 1.103 333 F CA 1.435 59.200 58.000 -0.390 0.000 1.248 333 F CB 0.029 38.747 39.000 -0.470 0.000 0.999 333 F HN -0.171 8.129 8.300 -0.000 0.000 0.475 334 K N -0.295 119.723 120.400 -0.637 0.000 2.097 334 K HA -0.154 4.163 4.320 -0.004 0.000 0.206 334 K C 1.125 177.341 176.600 -0.640 0.000 1.049 334 K CA 1.527 57.391 56.287 -0.705 0.000 0.933 334 K CB -0.292 31.951 32.500 -0.428 0.000 0.717 334 K HN 0.269 8.519 8.250 -0.000 0.000 0.442 335 D N -0.187 120.007 120.400 -0.344 0.000 2.328 335 D HA 0.028 4.666 4.640 -0.004 0.000 0.226 335 D C -0.187 176.159 176.300 0.077 0.000 1.066 335 D CA 0.226 54.175 54.000 -0.085 0.000 0.861 335 D CB -0.024 40.763 40.800 -0.021 0.000 0.912 335 D HN 0.110 8.480 8.370 -0.000 0.000 0.521 336 F N -0.076 119.776 119.950 -0.163 0.000 2.953 336 F HA -0.270 4.255 4.527 -0.003 0.000 0.292 336 F C 1.643 177.408 175.800 -0.058 0.000 0.747 336 F CA 0.204 58.122 58.000 -0.137 0.000 1.222 336 F CB -1.534 37.399 39.000 -0.113 0.000 1.457 336 F HN 0.044 8.344 8.300 -0.000 0.000 0.383 337 Q N -0.108 119.732 119.800 0.066 0.000 2.297 337 Q HA 0.032 4.370 4.340 -0.004 0.000 0.204 337 Q C 0.907 176.955 176.000 0.081 0.000 0.962 337 Q CA 1.288 57.131 55.803 0.066 0.000 0.879 337 Q CB 0.131 28.891 28.738 0.037 0.000 0.947 337 Q HN 0.302 8.572 8.270 -0.000 0.000 0.462 338 R N -0.167 120.387 120.500 0.089 0.000 2.628 338 R HA 0.374 4.711 4.340 -0.004 0.000 0.288 338 R C 0.686 177.104 176.300 0.197 0.000 0.980 338 R CA -0.308 55.884 56.100 0.154 0.000 0.891 338 R CB 1.254 31.656 30.300 0.170 0.000 1.188 338 R HN 0.023 8.293 8.270 -0.000 0.000 0.450 339 R N 1.125 121.777 120.500 0.253 0.000 2.335 339 R HA 0.408 4.746 4.340 -0.004 0.000 0.210 339 R C 0.176 176.735 176.300 0.431 0.000 0.892 339 R CA 0.349 56.623 56.100 0.290 0.000 1.048 339 R CB 0.709 31.221 30.300 0.353 0.000 1.067 339 R HN 0.389 8.659 8.270 -0.000 0.000 0.524 340 I N 2.051 122.826 120.570 0.342 0.000 2.439 340 I HA 0.206 4.374 4.170 -0.004 0.000 0.285 340 I C -1.141 174.978 176.117 0.003 0.000 1.021 340 I CA -1.074 60.328 61.300 0.169 0.000 1.091 340 I CB 2.112 40.128 38.000 0.027 0.000 1.242 340 I HN -0.149 8.061 8.210 -0.000 0.000 0.439 341 L N 8.771 129.850 121.223 -0.240 0.000 2.282 341 L HA 0.576 4.914 4.340 -0.004 0.000 0.288 341 L C -0.778 175.883 176.870 -0.348 0.000 1.033 341 L CA -0.259 54.304 54.840 -0.462 0.000 0.807 341 L CB 1.525 42.973 42.059 -1.018 0.000 1.209 341 L HN 0.303 8.533 8.230 -0.000 0.000 0.423 342 V N 5.568 125.334 119.914 -0.247 0.000 2.370 342 V HA 0.893 5.010 4.120 -0.004 0.000 0.283 342 V C 0.276 176.272 176.094 -0.163 0.000 1.023 342 V CA -0.055 62.113 62.300 -0.220 0.000 0.857 342 V CB 0.653 32.381 31.823 -0.159 0.000 0.985 342 V HN 1.025 9.215 8.190 -0.000 0.000 0.443 343 A N 3.119 125.824 122.820 -0.193 0.000 2.469 343 A HA 0.757 5.075 4.320 -0.004 0.000 0.299 343 A C 0.735 178.402 177.584 0.139 0.000 1.098 343 A CA 0.149 52.175 52.037 -0.019 0.000 0.737 343 A CB 1.865 20.842 19.000 -0.039 0.000 1.312 343 A HN 0.841 8.991 8.150 -0.000 0.000 0.414 344 T N -1.349 113.338 114.554 0.222 0.000 3.057 344 T HA 0.205 4.553 4.350 -0.004 0.000 0.254 344 T C 0.459 175.270 174.700 0.184 0.000 1.094 344 T CA 0.759 62.980 62.100 0.202 0.000 1.088 344 T CB -0.520 68.450 68.868 0.170 0.000 0.934 344 T HN 1.030 9.270 8.240 -0.000 0.000 0.497 345 N N 0.051 118.859 118.700 0.180 0.000 3.356 345 N HA 0.228 4.966 4.740 -0.004 0.000 0.246 345 N C -1.767 173.726 175.510 -0.030 0.000 1.480 345 N CA -0.866 52.184 53.050 0.000 0.000 0.877 345 N CB 0.849 39.184 38.487 -0.253 0.000 1.431 345 N HN 0.120 8.500 8.380 -0.000 0.000 0.500 346 L N 0.227 121.381 121.223 -0.116 0.000 2.357 346 L HA 0.530 4.868 4.340 -0.004 0.000 0.273 346 L C -0.216 176.468 176.870 -0.310 0.000 1.080 346 L CA -0.614 54.201 54.840 -0.042 0.000 0.803 346 L CB 0.380 42.433 42.059 -0.010 0.000 1.174 346 L HN 0.458 8.688 8.230 -0.000 0.000 0.443 347 F N -0.488 119.451 119.950 -0.017 0.000 2.809 347 F HA 0.586 5.111 4.527 -0.003 0.000 0.347 347 F C 1.277 177.057 175.800 -0.032 0.000 1.306 347 F CA -0.267 57.715 58.000 -0.031 0.000 1.084 347 F CB -0.223 38.736 39.000 -0.069 0.000 1.761 347 F HN 0.430 8.730 8.300 -0.000 0.000 0.485 348 G N 0.031 108.942 108.800 0.185 0.000 2.647 348 G HA2 0.285 4.242 3.960 -0.004 0.000 0.271 348 G HA3 0.285 4.242 3.960 -0.004 0.000 0.271 348 G C 0.035 174.960 174.900 0.041 0.000 1.300 348 G CA -0.574 44.575 45.100 0.082 0.000 0.997 348 G HN 0.360 8.650 8.290 -0.000 0.000 0.533 349 R N -1.406 119.112 120.500 0.030 0.000 2.783 349 R HA 0.388 4.726 4.340 -0.004 0.000 0.276 349 R C 1.681 177.989 176.300 0.012 0.000 1.223 349 R CA 0.652 56.767 56.100 0.024 0.000 1.173 349 R CB -0.236 30.090 30.300 0.042 0.000 1.157 349 R HN 1.020 9.290 8.270 -0.000 0.000 0.600 350 G N 0.193 109.015 108.800 0.037 0.000 2.396 350 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.242 350 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.242 350 G C 0.498 175.388 174.900 -0.018 0.000 1.069 350 G CA 0.648 45.777 45.100 0.048 0.000 0.633 350 G HN 0.487 8.777 8.290 -0.000 0.000 0.517 351 M N 3.506 123.003 119.600 -0.171 0.000 3.435 351 M HA 0.341 4.819 4.480 -0.004 0.000 0.205 351 M C 0.600 176.763 176.300 -0.227 0.000 1.324 351 M CA -0.087 54.882 55.300 -0.551 0.000 1.455 351 M CB -0.497 31.901 32.600 -0.336 0.000 1.240 351 M HN 0.283 8.573 8.290 -0.000 0.000 0.477 352 D N 0.212 120.641 120.400 0.048 0.000 2.669 352 D HA -0.129 4.509 4.640 -0.004 0.000 0.229 352 D C 1.219 177.689 176.300 0.283 0.000 1.092 352 D CA 0.111 54.220 54.000 0.182 0.000 1.175 352 D CB -1.182 39.748 40.800 0.217 0.000 1.133 352 D HN 0.763 9.133 8.370 -0.000 0.000 0.471 353 I N -1.980 118.722 120.570 0.221 0.000 3.241 353 I HA -0.179 3.989 4.170 -0.004 0.000 0.280 353 I C 1.686 177.926 176.117 0.205 0.000 1.320 353 I CA 0.366 61.829 61.300 0.273 0.000 1.413 353 I CB -0.492 37.614 38.000 0.176 0.000 1.060 353 I HN 0.106 8.316 8.210 -0.000 0.000 0.500 354 E N 3.627 123.925 120.200 0.162 0.000 2.396 354 E HA -0.261 4.087 4.350 -0.004 0.000 0.200 354 E C 1.881 178.570 176.600 0.148 0.000 1.023 354 E CA 1.251 57.735 56.400 0.140 0.000 0.857 354 E CB -0.518 29.285 29.700 0.172 0.000 0.775 354 E HN 0.799 9.159 8.360 -0.000 0.000 0.525 355 R N 1.677 122.275 120.500 0.162 0.000 2.148 355 R HA 0.011 4.349 4.340 -0.004 0.000 0.223 355 R C 1.572 177.940 176.300 0.114 0.000 1.088 355 R CA 0.860 57.028 56.100 0.113 0.000 0.985 355 R CB -1.028 29.298 30.300 0.044 0.000 0.880 355 R HN 0.124 8.394 8.270 -0.000 0.000 0.451 356 V N 1.271 121.283 119.914 0.164 0.000 2.963 356 V HA 0.007 4.125 4.120 -0.004 0.000 0.306 356 V C 0.693 176.867 176.094 0.134 0.000 1.077 356 V CA 0.085 62.488 62.300 0.172 0.000 1.124 356 V CB 0.942 32.888 31.823 0.205 0.000 0.987 356 V HN 0.525 8.715 8.190 -0.000 0.000 0.487 357 N N 2.568 121.355 118.700 0.144 0.000 2.322 357 N HA 0.270 5.008 4.740 -0.004 0.000 0.181 357 N C 0.042 175.601 175.510 0.083 0.000 1.088 357 N CA -0.167 52.956 53.050 0.122 0.000 0.885 357 N CB 0.614 39.192 38.487 0.152 0.000 1.013 357 N HN 0.664 9.044 8.380 -0.000 0.000 0.472 358 I N 0.901 121.509 120.570 0.064 0.000 2.619 358 I HA 0.498 4.666 4.170 -0.004 0.000 0.292 358 I C -1.246 174.831 176.117 -0.068 0.000 1.100 358 I CA -1.123 60.141 61.300 -0.061 0.000 1.043 358 I CB 2.283 40.203 38.000 -0.133 0.000 1.239 358 I HN -0.041 8.169 8.210 -0.000 0.000 0.420 359 A N 5.981 128.714 122.820 -0.146 0.000 2.335 359 A HA 0.827 5.144 4.320 -0.004 0.000 0.304 359 A C -1.342 176.167 177.584 -0.126 0.000 1.118 359 A CA -0.279 51.737 52.037 -0.036 0.000 0.757 359 A CB 0.554 19.586 19.000 0.054 0.000 1.188 359 A HN 0.501 8.651 8.150 -0.000 0.000 0.460 360 F N 1.737 121.655 119.950 -0.052 0.000 2.443 360 F HA 0.398 4.922 4.527 -0.005 0.000 0.335 360 F C 0.564 176.353 175.800 -0.018 0.000 1.104 360 F CA -0.621 57.310 58.000 -0.115 0.000 1.013 360 F CB 1.956 40.817 39.000 -0.231 0.000 1.136 360 F HN 0.489 8.789 8.300 -0.000 0.000 0.470 361 N N 3.262 122.032 118.700 0.116 0.000 2.955 361 N HA 0.016 4.754 4.740 -0.004 0.000 0.242 361 N C 0.757 176.261 175.510 -0.011 0.000 1.123 361 N CA -0.176 52.962 53.050 0.146 0.000 0.949 361 N CB 0.168 38.738 38.487 0.138 0.000 1.214 361 N HN 0.699 9.079 8.380 -0.000 0.000 0.504 362 Y N 1.307 121.535 120.300 -0.121 0.000 2.151 362 Y HA -0.167 4.380 4.550 -0.005 0.000 0.284 362 Y C -0.095 175.860 175.900 0.092 0.000 1.166 362 Y CA 1.497 59.510 58.100 -0.146 0.000 1.163 362 Y CB 0.400 38.829 38.460 -0.052 0.000 0.974 362 Y HN 0.256 8.536 8.280 -0.000 0.000 0.511 363 D N 0.488 121.023 120.400 0.226 0.000 2.278 363 D HA 0.172 4.810 4.640 -0.004 0.000 0.245 363 D C -0.713 175.666 176.300 0.130 0.000 1.052 363 D CA -0.563 53.529 54.000 0.153 0.000 0.834 363 D CB 1.640 42.556 40.800 0.194 0.000 1.194 363 D HN 0.130 8.500 8.370 -0.000 0.000 0.481 364 M N 3.044 122.707 119.600 0.105 0.000 2.248 364 M HA 0.181 4.659 4.480 -0.004 0.000 0.345 364 M C -2.446 173.905 176.300 0.086 0.000 1.243 364 M CA -0.612 54.751 55.300 0.105 0.000 1.090 364 M CB 0.403 33.047 32.600 0.074 0.000 1.683 364 M HN 0.012 8.302 8.290 -0.000 0.000 0.450 365 P HA -0.033 4.387 4.420 -0.000 0.000 0.269 365 P C 0.099 177.423 177.300 0.040 0.000 1.211 365 P CA 0.018 63.147 63.100 0.048 0.000 0.781 365 P CB 0.353 32.092 31.700 0.065 0.000 0.877 366 E N 1.199 121.410 120.200 0.018 0.000 2.110 366 E HA -0.136 4.211 4.350 -0.004 0.000 0.193 366 E C 0.248 176.855 176.600 0.011 0.000 0.988 366 E CA 1.608 58.015 56.400 0.011 0.000 0.804 366 E CB -0.744 28.955 29.700 -0.001 0.000 0.745 366 E HN 0.628 8.988 8.360 -0.000 0.000 0.458 367 D N -1.168 119.246 120.400 0.023 0.000 2.626 367 D HA 0.103 4.740 4.640 -0.004 0.000 0.278 367 D C 0.555 176.901 176.300 0.076 0.000 1.211 367 D CA -0.059 53.959 54.000 0.029 0.000 0.903 367 D CB 0.657 41.468 40.800 0.017 0.000 1.408 367 D HN -0.155 8.215 8.370 -0.000 0.000 0.454 368 S N -0.521 115.230 115.700 0.084 0.000 2.399 368 S HA -0.178 4.289 4.470 -0.004 0.000 0.231 368 S C 0.999 175.790 174.600 0.319 0.000 1.022 368 S CA 1.143 59.453 58.200 0.184 0.000 0.983 368 S CB -0.448 62.822 63.200 0.116 0.000 0.803 368 S HN 0.480 8.790 8.310 -0.000 0.000 0.480 369 D N 1.798 122.334 120.400 0.228 0.000 2.117 369 D HA -0.046 4.591 4.640 -0.004 0.000 0.198 369 D C 2.019 178.369 176.300 0.084 0.000 0.982 369 D CA 1.671 55.781 54.000 0.182 0.000 0.828 369 D CB -0.792 40.069 40.800 0.101 0.000 0.967 369 D HN 0.431 8.801 8.370 -0.000 0.000 0.464 370 T N 0.211 114.800 114.554 0.058 0.000 2.746 370 T HA -0.205 4.142 4.350 -0.004 0.000 0.267 370 T C 1.812 176.506 174.700 -0.010 0.000 1.039 370 T CA 0.995 63.096 62.100 0.003 0.000 1.142 370 T CB -0.524 68.328 68.868 -0.026 0.000 0.866 370 T HN 0.236 8.476 8.240 -0.000 0.000 0.444 371 Y N 1.404 121.672 120.300 -0.053 0.000 2.128 371 Y HA -0.153 4.394 4.550 -0.005 0.000 0.284 371 Y C 2.171 178.018 175.900 -0.088 0.000 1.154 371 Y CA 1.113 59.172 58.100 -0.069 0.000 1.149 371 Y CB -0.439 38.017 38.460 -0.005 0.000 0.976 371 Y HN 0.101 8.381 8.280 -0.000 0.000 0.505 372 L N -0.121 121.153 121.223 0.085 0.000 2.046 372 L HA -0.183 4.154 4.340 -0.004 0.000 0.208 372 L C 2.391 179.147 176.870 -0.192 0.000 1.077 372 L CA 2.408 57.168 54.840 -0.133 0.000 0.747 372 L CB -1.174 40.623 42.059 -0.437 0.000 0.896 372 L HN 0.419 8.649 8.230 -0.000 0.000 0.432 373 H N -0.389 118.544 119.070 -0.228 0.000 2.387 373 H HA -0.114 4.440 4.556 -0.002 0.000 0.299 373 H C 2.349 177.529 175.328 -0.246 0.000 1.099 373 H CA 2.004 57.922 56.048 -0.217 0.000 1.315 373 H CB 0.094 29.746 29.762 -0.182 0.000 1.380 373 H HN 0.291 8.571 8.280 -0.000 0.000 0.513 374 R N -0.398 119.886 120.500 -0.360 0.000 2.062 374 R HA -0.070 4.268 4.340 -0.004 0.000 0.229 374 R C 2.500 178.587 176.300 -0.354 0.000 1.128 374 R CA 1.525 57.349 56.100 -0.459 0.000 0.960 374 R CB -0.301 29.611 30.300 -0.647 0.000 0.855 374 R HN 0.400 8.670 8.270 -0.000 0.000 0.432 375 V N -1.640 118.035 119.914 -0.398 0.000 2.626 375 V HA -0.044 4.073 4.120 -0.004 0.000 0.252 375 V C 2.172 178.139 176.094 -0.212 0.000 1.067 375 V CA 1.708 63.832 62.300 -0.293 0.000 1.081 375 V CB -0.756 30.876 31.823 -0.319 0.000 0.686 375 V HN 0.243 8.433 8.190 -0.000 0.000 0.468 376 A N 0.038 122.711 122.820 -0.245 0.000 1.968 376 A HA -0.021 4.296 4.320 -0.004 0.000 0.217 376 A C 2.402 179.845 177.584 -0.235 0.000 1.169 376 A CA 1.264 53.170 52.037 -0.218 0.000 0.638 376 A CB -0.438 18.433 19.000 -0.216 0.000 0.812 376 A HN 0.434 8.584 8.150 -0.000 0.000 0.446 377 R N -0.525 119.800 120.500 -0.291 0.000 2.062 377 R HA 0.084 4.421 4.340 -0.004 0.000 0.226 377 R C 2.386 178.625 176.300 -0.103 0.000 1.125 377 R CA 1.326 57.281 56.100 -0.241 0.000 0.966 377 R CB -1.043 29.070 30.300 -0.311 0.000 0.861 377 R HN 0.471 8.741 8.270 -0.000 0.000 0.433 378 A N -0.035 122.744 122.820 -0.068 0.000 2.067 378 A HA -0.023 4.295 4.320 -0.004 0.000 0.219 378 A C 1.730 179.318 177.584 0.007 0.000 1.158 378 A CA 1.651 53.694 52.037 0.011 0.000 0.661 378 A CB -0.343 18.675 19.000 0.030 0.000 0.801 378 A HN 0.394 8.544 8.150 -0.000 0.000 0.452 379 G N -1.174 107.604 108.800 -0.037 0.000 3.690 379 G HA2 0.336 4.293 3.960 -0.004 0.000 0.283 379 G HA3 0.336 4.293 3.960 -0.004 0.000 0.283 379 G C 0.410 175.295 174.900 -0.025 0.000 1.057 379 G CA -0.376 44.715 45.100 -0.015 0.000 0.821 379 G HN 0.438 8.728 8.290 -0.000 0.000 0.526 380 R N -0.172 120.291 120.500 -0.062 0.000 2.619 380 R HA 0.087 4.425 4.340 -0.004 0.000 0.268 380 R C 0.223 176.510 176.300 -0.022 0.000 0.990 380 R CA 0.442 56.431 56.100 -0.184 0.000 1.092 380 R CB -0.333 29.804 30.300 -0.272 0.000 0.935 380 R HN 0.315 8.585 8.270 -0.000 0.000 0.415 381 F N 1.585 121.531 119.950 -0.007 0.000 2.953 381 F HA -0.252 4.274 4.527 -0.003 0.000 0.292 381 F C 1.230 177.030 175.800 0.001 0.000 0.747 381 F CA 0.881 58.881 58.000 0.000 0.000 1.222 381 F CB -1.706 37.298 39.000 0.008 0.000 1.457 381 F HN 0.938 9.238 8.300 -0.000 0.000 0.383 382 G N 0.461 109.325 108.800 0.107 0.000 2.160 382 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.244 382 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.244 382 G C 0.259 175.209 174.900 0.084 0.000 1.022 382 G CA 0.387 45.532 45.100 0.075 0.000 0.741 382 G HN 1.066 9.356 8.290 -0.000 0.000 0.508 383 T N -1.466 113.149 114.554 0.103 0.000 2.813 383 T HA 0.564 4.912 4.350 -0.004 0.000 0.297 383 T C 0.733 175.471 174.700 0.064 0.000 1.036 383 T CA 0.179 62.335 62.100 0.093 0.000 1.044 383 T CB 1.535 70.472 68.868 0.115 0.000 0.993 383 T HN 0.821 9.061 8.240 -0.000 0.000 0.535 384 K N 0.171 120.608 120.400 0.061 0.000 2.107 384 K HA 0.718 5.036 4.320 -0.004 0.000 0.251 384 K C 0.336 176.970 176.600 0.057 0.000 1.012 384 K CA -0.917 55.402 56.287 0.054 0.000 0.920 384 K CB 0.693 33.225 32.500 0.053 0.000 1.033 384 K HN 1.077 9.327 8.250 -0.000 0.000 0.478 385 G N -0.226 108.606 108.800 0.053 0.000 2.337 385 G HA2 0.306 4.264 3.960 -0.004 0.000 0.298 385 G HA3 0.306 4.264 3.960 -0.004 0.000 0.298 385 G C -2.410 172.518 174.900 0.047 0.000 1.335 385 G CA -0.944 44.187 45.100 0.051 0.000 0.875 385 G HN 0.500 8.790 8.290 -0.000 0.000 0.579 386 L N 0.341 121.579 121.223 0.025 0.000 2.362 386 L HA 0.939 5.277 4.340 -0.004 0.000 0.271 386 L C 0.164 177.010 176.870 -0.041 0.000 1.002 386 L CA -0.423 54.434 54.840 0.029 0.000 0.818 386 L CB 1.802 43.860 42.059 -0.002 0.000 1.298 386 L HN 1.611 9.841 8.230 -0.000 0.000 0.420 387 A N 6.034 128.861 122.820 0.013 0.000 2.330 387 A HA 0.817 5.135 4.320 -0.004 0.000 0.313 387 A C -1.067 176.529 177.584 0.019 0.000 1.124 387 A CA -0.362 51.653 52.037 -0.035 0.000 0.774 387 A CB 0.567 19.556 19.000 -0.017 0.000 1.198 387 A HN 0.621 8.771 8.150 -0.000 0.000 0.465 388 I N 2.277 122.774 120.570 -0.121 0.000 2.447 388 I HA 0.353 4.521 4.170 -0.004 0.000 0.287 388 I C -0.415 175.712 176.117 0.018 0.000 1.023 388 I CA -0.221 61.059 61.300 -0.034 0.000 1.083 388 I CB 2.463 40.331 38.000 -0.220 0.000 1.245 388 I HN 0.541 8.751 8.210 -0.000 0.000 0.434 389 T N 5.756 120.422 114.554 0.186 0.000 2.797 389 T HA 0.527 4.874 4.350 -0.004 0.000 0.279 389 T C -0.524 174.386 174.700 0.351 0.000 0.991 389 T CA -0.379 61.840 62.100 0.199 0.000 0.979 389 T CB 0.910 69.964 68.868 0.310 0.000 0.943 389 T HN 0.048 8.288 8.240 -0.000 0.000 0.444 390 F N 2.329 122.367 119.950 0.146 0.000 2.411 390 F HA 0.452 4.976 4.527 -0.004 0.000 0.350 390 F C 0.198 176.022 175.800 0.041 0.000 1.114 390 F CA -1.627 56.413 58.000 0.066 0.000 1.135 390 F CB 0.760 39.723 39.000 -0.062 0.000 1.120 390 F HN 0.140 8.440 8.300 -0.000 0.000 0.495 391 V N 3.394 123.449 119.914 0.235 0.000 2.328 391 V HA 0.282 4.400 4.120 -0.004 0.000 0.278 391 V C 0.320 176.442 176.094 0.047 0.000 1.021 391 V CA -0.149 62.213 62.300 0.103 0.000 0.838 391 V CB 1.227 33.085 31.823 0.057 0.000 0.999 391 V HN 0.875 9.065 8.190 -0.000 0.000 0.447 392 S N 2.736 118.447 115.700 0.018 0.000 2.603 392 S HA 0.216 4.683 4.470 -0.004 0.000 0.232 392 S C 0.031 174.622 174.600 -0.016 0.000 1.016 392 S CA -0.225 57.967 58.200 -0.014 0.000 0.976 392 S CB 0.167 63.348 63.200 -0.032 0.000 0.921 392 S HN 1.036 9.346 8.310 -0.000 0.000 0.516 393 D N -0.844 119.548 120.400 -0.013 0.000 2.643 393 D HA 0.296 4.934 4.640 -0.004 0.000 0.283 393 D C 0.071 176.356 176.300 -0.025 0.000 1.242 393 D CA -0.631 53.359 54.000 -0.017 0.000 0.863 393 D CB 0.311 41.103 40.800 -0.013 0.000 1.382 393 D HN -0.344 8.026 8.370 -0.000 0.000 0.444 394 E N -0.253 119.931 120.200 -0.027 0.000 2.338 394 E HA -0.108 4.239 4.350 -0.004 0.000 0.197 394 E C 1.010 177.586 176.600 -0.039 0.000 1.007 394 E CA 0.610 56.988 56.400 -0.035 0.000 0.849 394 E CB -0.257 29.424 29.700 -0.031 0.000 0.774 394 E HN 0.533 8.893 8.360 -0.000 0.000 0.506 395 N N 1.310 119.992 118.700 -0.030 0.000 2.173 395 N HA -0.124 4.613 4.740 -0.004 0.000 0.184 395 N C 1.216 176.705 175.510 -0.036 0.000 1.025 395 N CA 1.273 54.306 53.050 -0.030 0.000 0.852 395 N CB 0.087 38.563 38.487 -0.018 0.000 0.998 395 N HN -0.091 8.289 8.380 -0.000 0.000 0.427 396 D N 0.120 120.503 120.400 -0.029 0.000 2.123 396 D HA -0.109 4.529 4.640 -0.004 0.000 0.196 396 D C 1.760 178.018 176.300 -0.070 0.000 0.992 396 D CA 1.388 55.370 54.000 -0.030 0.000 0.833 396 D CB -0.608 40.188 40.800 -0.006 0.000 0.954 396 D HN 0.438 8.808 8.370 -0.000 0.000 0.455 397 A N 0.940 123.712 122.820 -0.081 0.000 1.933 397 A HA -0.205 4.113 4.320 -0.004 0.000 0.218 397 A C 2.060 179.568 177.584 -0.126 0.000 1.175 397 A CA 1.733 53.694 52.037 -0.126 0.000 0.628 397 A CB -0.494 18.440 19.000 -0.110 0.000 0.814 397 A HN 0.186 8.336 8.150 -0.000 0.000 0.444 398 K N 0.019 120.364 120.400 -0.093 0.000 2.032 398 K HA -0.139 4.178 4.320 -0.004 0.000 0.209 398 K C 1.841 178.380 176.600 -0.102 0.000 1.048 398 K CA 1.813 58.047 56.287 -0.088 0.000 0.927 398 K CB -0.365 32.096 32.500 -0.065 0.000 0.712 398 K HN 0.507 8.757 8.250 -0.000 0.000 0.441 399 I N 1.184 121.697 120.570 -0.094 0.000 2.226 399 I HA -0.283 3.884 4.170 -0.004 0.000 0.245 399 I C 2.466 178.485 176.117 -0.163 0.000 1.100 399 I CA 0.629 61.869 61.300 -0.100 0.000 1.374 399 I CB -0.280 37.681 38.000 -0.065 0.000 1.057 399 I HN 0.200 8.410 8.210 -0.000 0.000 0.413 400 L N 1.058 122.162 121.223 -0.199 0.000 2.042 400 L HA -0.227 4.110 4.340 -0.004 0.000 0.210 400 L C 2.196 178.926 176.870 -0.233 0.000 1.076 400 L CA 1.917 56.591 54.840 -0.278 0.000 0.749 400 L CB -0.827 41.053 42.059 -0.299 0.000 0.893 400 L HN 0.236 8.466 8.230 -0.000 0.000 0.432 401 N N -0.424 118.164 118.700 -0.186 0.000 2.188 401 N HA -0.171 4.567 4.740 -0.004 0.000 0.184 401 N C 1.398 176.819 175.510 -0.149 0.000 1.018 401 N CA 1.434 54.392 53.050 -0.152 0.000 0.858 401 N CB -0.206 38.205 38.487 -0.127 0.000 0.989 401 N HN 0.446 8.826 8.380 -0.000 0.000 0.426 402 D N 0.836 121.145 120.400 -0.152 0.000 2.104 402 D HA -0.111 4.527 4.640 -0.004 0.000 0.194 402 D C 2.105 178.274 176.300 -0.217 0.000 0.994 402 D CA 0.741 54.639 54.000 -0.170 0.000 0.830 402 D CB -0.251 40.467 40.800 -0.137 0.000 0.959 402 D HN 0.025 8.395 8.370 -0.000 0.000 0.452 403 V N 1.303 121.121 119.914 -0.159 0.000 2.332 403 V HA -0.264 3.853 4.120 -0.004 0.000 0.248 403 V C 2.505 178.578 176.094 -0.035 0.000 1.055 403 V CA 1.675 63.954 62.300 -0.034 0.000 1.038 403 V CB -0.563 31.178 31.823 -0.138 0.000 0.651 403 V HN 0.239 8.429 8.190 -0.000 0.000 0.450 404 Q N -0.544 119.202 119.800 -0.090 0.000 2.119 404 Q HA -0.182 4.156 4.340 -0.004 0.000 0.201 404 Q C 1.999 177.951 176.000 -0.080 0.000 0.972 404 Q CA 1.516 57.285 55.803 -0.056 0.000 0.847 404 Q CB -0.244 28.454 28.738 -0.067 0.000 0.903 404 Q HN 0.639 8.909 8.270 -0.000 0.000 0.433 405 D N 0.530 120.851 120.400 -0.130 0.000 2.123 405 D HA -0.071 4.567 4.640 -0.004 0.000 0.200 405 D C 1.943 178.128 176.300 -0.192 0.000 0.976 405 D CA 0.941 54.859 54.000 -0.136 0.000 0.831 405 D CB 0.000 40.719 40.800 -0.136 0.000 0.974 405 D HN 0.185 8.555 8.370 -0.000 0.000 0.469 406 R N -0.438 119.852 120.500 -0.350 0.000 2.062 406 R HA 0.045 4.382 4.340 -0.004 0.000 0.226 406 R C 1.883 177.885 176.300 -0.496 0.000 1.125 406 R CA 0.829 56.587 56.100 -0.570 0.000 0.966 406 R CB -0.150 29.504 30.300 -1.076 0.000 0.861 406 R HN 0.230 8.500 8.270 -0.000 0.000 0.433 407 F N 0.149 120.089 119.950 -0.016 0.000 2.678 407 F HA 0.227 4.751 4.527 -0.006 0.000 0.305 407 F C 0.086 175.882 175.800 -0.005 0.000 1.090 407 F CA -0.458 57.539 58.000 -0.005 0.000 1.272 407 F CB 0.358 39.364 39.000 0.012 0.000 1.060 407 F HN -0.096 8.204 8.300 -0.000 0.000 0.576 408 E N 1.182 121.445 120.200 0.104 0.000 2.360 408 E HA -0.176 4.171 4.350 -0.004 0.000 0.238 408 E C -0.371 176.277 176.600 0.080 0.000 1.186 408 E CA 0.219 56.657 56.400 0.063 0.000 0.719 408 E CB -1.495 28.234 29.700 0.048 0.000 1.236 408 E HN 0.313 8.673 8.360 -0.000 0.000 0.386 409 V N -1.525 118.454 119.914 0.108 0.000 2.644 409 V HA 0.408 4.526 4.120 -0.004 0.000 0.295 409 V C 0.485 176.607 176.094 0.047 0.000 1.053 409 V CA -0.862 61.492 62.300 0.090 0.000 0.987 409 V CB 1.766 33.673 31.823 0.140 0.000 1.006 409 V HN 0.098 8.288 8.190 -0.000 0.000 0.472 410 N N 4.458 123.171 118.700 0.022 0.000 2.437 410 N HA 0.475 5.213 4.740 -0.004 0.000 0.243 410 N C -0.796 174.697 175.510 -0.029 0.000 1.041 410 N CA 0.054 53.099 53.050 -0.007 0.000 0.940 410 N CB 1.317 39.787 38.487 -0.029 0.000 1.133 410 N HN 0.715 9.095 8.380 -0.000 0.000 0.506 411 I N 1.502 122.077 120.570 0.008 0.000 2.420 411 I HA 0.143 4.311 4.170 -0.004 0.000 0.282 411 I C 0.246 176.453 176.117 0.151 0.000 1.019 411 I CA -0.548 60.781 61.300 0.049 0.000 1.130 411 I CB 1.115 39.177 38.000 0.104 0.000 1.262 411 I HN 0.325 8.535 8.210 -0.000 0.000 0.454 412 S N 3.481 119.173 115.700 -0.013 0.000 2.681 412 S HA 0.474 4.942 4.470 -0.004 0.000 0.299 412 S C -0.399 174.033 174.600 -0.280 0.000 1.113 412 S CA -0.881 57.321 58.200 0.004 0.000 1.013 412 S CB 2.066 65.244 63.200 -0.037 0.000 1.076 412 S HN 0.619 8.929 8.310 -0.000 0.000 0.534 413 E N 0.403 120.266 120.200 -0.562 0.000 2.384 413 E HA 0.141 4.489 4.350 -0.004 0.000 0.266 413 E C -0.657 175.812 176.600 -0.218 0.000 1.012 413 E CA -0.396 55.476 56.400 -0.879 0.000 0.901 413 E CB 0.462 29.852 29.700 -0.517 0.000 0.967 413 E HN 0.614 8.974 8.360 -0.000 0.000 0.435 414 L N 7.074 128.192 121.223 -0.175 0.000 2.500 414 L HA 0.210 4.547 4.340 -0.004 0.000 0.272 414 L C -1.900 174.905 176.870 -0.108 0.000 1.149 414 L CA -1.127 53.638 54.840 -0.125 0.000 0.897 414 L CB 0.266 42.257 42.059 -0.112 0.000 1.178 414 L HN 0.593 8.823 8.230 -0.000 0.000 0.473 426 Q N 0.051 119.864 119.800 0.021 0.000 2.240 426 Q HA 0.569 4.906 4.340 -0.004 0.000 0.260 426 Q C -0.596 175.421 176.000 0.028 0.000 1.018 426 Q CA -0.814 55.003 55.803 0.023 0.000 0.898 426 Q CB 1.092 29.842 28.738 0.020 0.000 1.301 426 Q HN 0.480 8.750 8.270 -0.000 0.000 0.469 427 T N 2.112 116.684 114.554 0.030 0.000 2.905 427 T HA 0.111 4.459 4.350 -0.004 0.000 0.299 427 T C -0.169 174.550 174.700 0.031 0.000 1.024 427 T CA 0.339 62.460 62.100 0.035 0.000 1.151 427 T CB 0.146 69.033 68.868 0.031 0.000 0.987 427 T HN 0.398 8.638 8.240 -0.000 0.000 0.535 428 R N 0.000 120.522 120.500 0.036 0.000 2.786 428 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 428 R CA 0.000 56.120 56.100 0.033 0.000 0.921 428 R CB 0.000 30.323 30.300 0.039 0.000 0.687 428 R HN 0.000 8.270 8.270 -0.000 0.000 0.535