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 1k5w_1_A DATA FIRST_RESID 272 DATA SEQUENCE KLGDICFSLR YVPTAGKLTV VILEAKNLKK MDVGGLSDPY VKIHLMQNGK DATA SEQUENCE RLKKKKTTIK KNTLNPYYNE SFSFEVPFEQ IQKVQVVVTV LDYDKIGKND DATA SEQUENCE AIGKVFVGYN STGAELRHWS DMLANPRRPI AQWHTLQVEE EVDAMLAV 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 272 K HA 0.000 4.332 4.320 0.020 0.000 0.191 272 K C 0.000 176.616 176.600 0.027 0.000 0.988 272 K CA 0.000 56.298 56.287 0.019 0.000 0.838 272 K CB 0.000 32.508 32.500 0.014 0.000 1.064 273 L N -1.374 119.870 121.223 0.035 0.000 2.445 273 L HA 0.334 4.697 4.340 0.039 0.000 0.207 273 L C -0.440 176.465 176.870 0.058 0.000 1.053 273 L CA 0.063 54.931 54.840 0.045 0.000 0.841 273 L CB 1.577 43.667 42.059 0.052 0.000 1.074 273 L HN 0.481 8.733 8.230 0.036 0.000 0.479 274 G N -3.727 105.108 108.800 0.059 0.000 2.318 274 G HA2 -0.262 3.765 3.960 0.041 0.000 0.367 274 G HA3 -0.262 3.827 3.960 0.086 -0.077 0.367 274 G C -2.704 172.256 174.900 0.099 0.000 1.260 274 G CA -0.761 44.381 45.100 0.069 0.000 1.055 274 G HN -0.539 7.782 8.290 0.051 0.000 0.484 275 D N -0.663 119.823 120.400 0.144 0.000 2.934 275 D HA 0.498 5.389 4.640 0.240 -0.107 0.230 275 D C -2.242 174.340 176.300 0.469 0.000 1.204 275 D CA 0.162 54.310 54.000 0.247 0.000 0.873 275 D CB 4.341 45.205 40.800 0.107 0.000 1.645 275 D HN 0.523 8.871 8.370 0.141 0.107 0.502 276 I N 2.369 123.222 120.570 0.471 0.000 2.436 276 I HA 0.676 5.281 4.170 0.432 -0.175 0.289 276 I C -2.213 173.996 176.117 0.155 0.000 1.010 276 I CA -2.540 58.996 61.300 0.394 0.000 1.098 276 I CB 3.799 42.010 38.000 0.351 0.000 1.266 276 I HN 1.050 9.411 8.210 0.414 0.098 0.434 277 C N 9.944 129.035 119.300 -0.348 0.000 2.307 277 C HA 0.476 4.669 4.460 -0.727 -0.169 0.340 277 C C -1.480 173.320 174.990 -0.317 0.000 1.275 277 C CA -1.564 56.982 59.018 -0.787 0.000 1.811 277 C CB 0.479 27.143 27.740 -1.795 0.000 2.372 277 C HN 1.190 9.093 8.230 -0.355 0.114 0.531 278 F N 4.262 124.163 119.950 -0.081 0.000 2.613 278 F HA 0.774 5.433 4.527 -0.046 -0.159 0.310 278 F C -2.261 173.609 175.800 0.116 0.000 1.085 278 F CA -2.424 55.578 58.000 0.004 0.000 0.945 278 F CB 3.435 42.444 39.000 0.015 0.000 1.298 278 F HN 0.130 7.947 8.300 -0.806 0.000 0.455 279 S N -0.280 115.614 115.700 0.324 0.000 2.687 279 S HA 0.706 5.480 4.470 0.300 -0.124 0.283 279 S C -1.000 173.791 174.600 0.318 0.000 1.170 279 S CA -2.413 55.959 58.200 0.286 0.000 1.008 279 S CB 2.380 65.680 63.200 0.166 0.000 1.026 279 S HN 1.077 9.432 8.310 0.292 0.131 0.541 280 L N -0.094 121.292 121.223 0.271 0.000 2.401 280 L HA 0.693 5.274 4.340 0.131 -0.162 0.266 280 L C -1.634 175.297 176.870 0.101 0.000 0.991 280 L CA -0.904 54.016 54.840 0.133 0.000 0.818 280 L CB 4.584 46.604 42.059 -0.065 0.000 1.321 280 L HN 0.666 9.029 8.230 0.314 0.056 0.413 281 R N 1.430 121.976 120.500 0.077 0.000 2.659 281 R HA 0.287 4.660 4.340 0.055 0.000 0.290 281 R C -2.623 173.731 176.300 0.090 0.000 1.253 281 R CA 0.002 56.144 56.100 0.070 0.000 1.010 281 R CB 2.950 33.291 30.300 0.069 0.000 1.236 281 R HN 0.509 8.828 8.270 0.083 0.000 0.413 282 Y N 7.453 127.700 120.300 -0.088 0.000 2.342 282 Y HA 0.220 4.876 4.550 -0.053 -0.138 0.334 282 Y C -1.911 173.950 175.900 -0.064 0.000 1.067 282 Y CA -1.354 56.693 58.100 -0.088 0.000 1.128 282 Y CB 3.184 41.547 38.460 -0.163 0.000 1.200 282 Y HN 0.381 8.724 8.280 0.105 0.000 0.464 283 V N 6.671 126.201 119.914 -0.640 0.000 2.289 283 V HA 0.456 4.592 4.120 -0.303 -0.198 0.272 283 V C -1.875 173.818 176.094 -0.669 0.000 1.026 283 V CA -3.442 58.575 62.300 -0.471 0.000 0.807 283 V CB 0.383 32.043 31.823 -0.271 0.000 1.044 283 V HN 0.944 8.480 8.190 -0.912 0.106 0.443 284 P HA 0.071 4.255 4.420 -0.393 0.000 0.219 284 P C 0.554 177.653 177.300 -0.334 0.000 1.150 284 P CA 1.822 64.645 63.100 -0.462 0.000 0.814 284 P CB 0.515 31.817 31.700 -0.664 0.000 0.787 285 T N -3.205 111.183 114.554 -0.277 0.000 2.760 285 T HA -0.311 3.934 4.350 -0.176 0.000 0.269 285 T C 0.588 175.207 174.700 -0.136 0.000 1.047 285 T CA 2.634 64.625 62.100 -0.181 0.000 1.139 285 T CB -0.355 68.428 68.868 -0.142 0.000 0.855 285 T HN 0.065 8.137 8.240 -0.281 0.000 0.471 286 A N -1.381 121.344 122.820 -0.158 0.000 2.211 286 A HA 0.277 4.553 4.320 -0.072 0.000 0.208 286 A C 0.210 177.735 177.584 -0.099 0.000 1.250 286 A CA -0.291 51.681 52.037 -0.108 0.000 0.935 286 A CB 1.306 20.246 19.000 -0.100 0.000 0.982 286 A HN -0.759 7.227 8.150 -0.218 0.033 0.490 287 G N -0.382 108.309 108.800 -0.182 0.000 2.291 287 G HA2 -0.351 3.519 3.960 -0.150 0.000 0.271 287 G HA3 -0.351 3.626 3.960 0.028 0.000 0.271 287 G C -1.336 173.493 174.900 -0.118 0.000 1.099 287 G CA 0.231 45.264 45.100 -0.112 0.000 0.919 287 G HN 0.120 8.034 8.290 -0.283 0.207 0.496 288 K N -1.681 118.528 120.400 -0.318 0.000 2.376 288 K HA 0.501 4.920 4.320 0.026 -0.083 0.257 288 K C -1.961 174.556 176.600 -0.138 0.000 0.939 288 K CA -1.587 54.624 56.287 -0.127 0.000 0.809 288 K CB 3.597 36.047 32.500 -0.083 0.000 1.121 288 K HN 0.055 7.878 8.250 -0.525 0.112 0.425 289 L N 4.610 125.961 121.223 0.214 0.000 2.343 289 L HA 0.308 4.937 4.340 0.481 0.000 0.275 289 L C -1.974 175.082 176.870 0.311 0.000 1.056 289 L CA -0.798 54.270 54.840 0.381 0.000 0.804 289 L CB 2.651 44.978 42.059 0.448 0.000 1.203 289 L HN 0.233 8.528 8.230 0.271 0.098 0.440 290 T N 7.462 122.166 114.554 0.251 0.000 2.921 290 T HA 0.464 5.160 4.350 0.354 -0.133 0.297 290 T C -1.707 173.126 174.700 0.221 0.000 1.013 290 T CA -0.203 62.048 62.100 0.252 0.000 0.990 290 T CB 2.711 71.674 68.868 0.158 0.000 1.023 290 T HN -0.394 7.979 8.240 0.223 0.000 0.447 291 V N 6.555 126.645 119.914 0.293 0.000 2.483 291 V HA 0.439 4.814 4.120 0.172 -0.152 0.297 291 V C -1.706 174.562 176.094 0.291 0.000 1.027 291 V CA -1.568 60.865 62.300 0.222 0.000 0.855 291 V CB 2.163 34.045 31.823 0.098 0.000 0.995 291 V HN 0.993 9.322 8.190 0.415 0.111 0.424 292 V N 8.061 128.124 119.914 0.249 0.000 2.350 292 V HA 0.641 5.102 4.120 0.294 -0.164 0.285 292 V C -0.691 175.551 176.094 0.247 0.000 1.014 292 V CA -1.670 60.778 62.300 0.248 0.000 0.831 292 V CB 2.140 34.071 31.823 0.181 0.000 1.000 292 V HN 0.965 9.177 8.190 0.238 0.122 0.433 293 I N 7.471 128.192 120.570 0.252 0.000 2.588 293 I HA -0.120 4.183 4.170 0.222 0.000 0.283 293 I C -0.914 175.305 176.117 0.169 0.000 1.119 293 I CA -0.185 61.230 61.300 0.192 0.000 1.419 293 I CB -0.979 37.076 38.000 0.093 0.000 1.394 293 I HN 0.801 9.135 8.210 0.331 0.075 0.562 294 L N 6.392 127.663 121.223 0.079 0.000 2.590 294 L HA 0.224 4.603 4.340 -0.042 -0.064 0.181 294 L C -1.402 175.225 176.870 -0.405 0.000 1.134 294 L CA 1.261 56.015 54.840 -0.143 0.000 0.850 294 L CB 2.233 44.128 42.059 -0.274 0.000 1.172 294 L HN 0.780 9.073 8.230 0.104 0.000 0.498 295 E N -7.420 112.600 120.200 -0.300 0.000 2.389 295 E HA 0.193 4.605 4.350 0.033 -0.042 0.281 295 E C -2.741 173.913 176.600 0.090 0.000 1.111 295 E CA -0.535 55.723 56.400 -0.237 0.000 0.869 295 E CB 2.514 31.676 29.700 -0.897 0.000 1.259 295 E HN -0.068 8.154 8.360 -0.229 0.000 0.434 296 A N -0.530 122.449 122.820 0.266 0.000 2.356 296 A HA 0.991 5.722 4.320 0.417 -0.162 0.323 296 A C -1.744 176.033 177.584 0.323 0.000 1.119 296 A CA -1.920 50.330 52.037 0.356 0.000 0.790 296 A CB 3.519 22.735 19.000 0.360 0.000 1.273 296 A HN 0.524 8.779 8.150 0.174 0.000 0.452 297 K N -1.160 119.422 120.400 0.302 0.000 2.532 297 K HA 0.459 5.067 4.320 0.154 -0.196 0.265 297 K C -0.718 175.933 176.600 0.086 0.000 0.948 297 K CA -1.449 54.936 56.287 0.164 0.000 0.842 297 K CB 3.729 36.278 32.500 0.081 0.000 1.392 297 K HN 0.899 9.241 8.250 0.332 0.106 0.436 298 N N -2.062 116.667 118.700 0.049 0.000 2.741 298 N HA -0.402 4.352 4.740 0.022 0.000 0.251 298 N C -0.662 174.879 175.510 0.052 0.000 1.112 298 N CA 1.707 54.774 53.050 0.029 0.000 0.750 298 N CB -1.022 37.461 38.487 -0.007 0.000 1.119 298 N HN 0.823 9.726 8.380 0.051 -0.492 0.561 299 L N -1.259 120.011 121.223 0.078 0.000 2.525 299 L HA -0.241 4.369 4.340 0.084 -0.219 0.278 299 L C 0.146 177.054 176.870 0.062 0.000 1.218 299 L CA 0.671 55.560 54.840 0.083 0.000 0.878 299 L CB 0.053 42.176 42.059 0.107 0.000 1.127 299 L HN -0.568 7.676 8.230 0.090 0.040 0.492 300 K N 3.202 123.634 120.400 0.054 0.000 2.414 300 K HA -0.191 4.152 4.320 0.037 0.000 0.272 300 K C -0.217 176.411 176.600 0.046 0.000 0.993 300 K CA 0.336 56.648 56.287 0.042 0.000 0.964 300 K CB 1.356 33.877 32.500 0.035 0.000 0.925 300 K HN -0.293 7.990 8.250 0.056 0.000 0.487 301 K N 5.737 126.161 120.400 0.040 0.000 2.284 301 K HA 0.243 4.594 4.320 0.051 0.000 0.287 301 K C 0.335 176.959 176.600 0.039 0.000 1.081 301 K CA 0.495 56.807 56.287 0.042 0.000 0.910 301 K CB 0.260 32.782 32.500 0.036 0.000 1.088 301 K HN 0.418 8.688 8.250 0.034 0.000 0.478 302 M N 2.227 121.855 119.600 0.047 0.000 2.510 302 M HA 0.061 4.561 4.480 0.033 0.000 0.256 302 M C 0.291 176.615 176.300 0.040 0.000 1.132 302 M CA -1.265 54.060 55.300 0.042 0.000 1.105 302 M CB 0.257 32.887 32.600 0.050 0.000 1.375 302 M HN -0.042 8.282 8.290 0.057 0.000 0.477 303 D N 0.771 121.198 120.400 0.045 0.000 2.317 303 D HA 0.216 4.878 4.640 0.038 0.000 0.234 303 D C -0.648 175.672 176.300 0.033 0.000 1.112 303 D CA -1.439 52.585 54.000 0.041 0.000 0.840 303 D CB 0.729 41.558 40.800 0.049 0.000 1.078 303 D HN -0.604 7.796 8.370 0.050 0.000 0.486 304 V N 4.153 124.083 119.914 0.027 0.000 2.506 304 V HA -0.318 3.815 4.120 0.021 0.000 0.296 304 V C 1.026 177.133 176.094 0.022 0.000 1.004 304 V CA 1.744 64.057 62.300 0.022 0.000 1.150 304 V CB -0.406 31.427 31.823 0.018 0.000 0.911 304 V HN 0.437 8.643 8.190 0.026 0.000 0.476 305 G N 5.867 114.680 108.800 0.021 0.000 2.187 305 G HA2 -0.341 3.631 3.960 0.019 0.000 0.261 305 G HA3 -0.341 3.630 3.960 0.019 0.000 0.261 305 G C -0.569 174.345 174.900 0.024 0.000 1.000 305 G CA 0.263 45.375 45.100 0.021 0.000 0.718 305 G HN 0.341 8.644 8.290 0.021 0.000 0.519 306 G N -1.121 107.696 108.800 0.029 0.000 3.262 306 G HA2 0.387 4.366 3.960 0.031 0.000 0.229 306 G HA3 0.387 4.369 3.960 0.036 0.000 0.229 306 G C -1.609 173.315 174.900 0.039 0.000 1.280 306 G CA -0.798 44.322 45.100 0.033 0.000 0.951 306 G HN 0.075 8.213 8.290 0.029 0.169 0.589 307 L N -1.038 120.213 121.223 0.046 0.000 2.805 307 L HA 0.320 4.690 4.340 0.050 0.000 0.242 307 L C -1.189 175.722 176.870 0.067 0.000 1.180 307 L CA -1.135 53.738 54.840 0.054 0.000 1.001 307 L CB 2.108 44.200 42.059 0.055 0.000 1.864 307 L HN 0.184 8.442 8.230 0.047 0.000 0.551 308 S N -3.672 112.077 115.700 0.082 0.000 2.697 308 S HA 0.213 4.853 4.470 0.102 -0.109 0.289 308 S C -1.895 172.787 174.600 0.135 0.000 1.149 308 S CA -0.666 57.597 58.200 0.104 0.000 0.850 308 S CB 3.028 66.288 63.200 0.099 0.000 1.151 308 S HN -0.390 8.042 8.310 0.079 -0.074 0.491 309 D N 0.665 121.175 120.400 0.183 0.000 2.861 309 D HA 0.811 5.801 4.640 0.200 -0.230 0.357 309 D C -2.064 174.444 176.300 0.347 0.000 1.250 309 D CA -1.797 52.349 54.000 0.245 0.000 0.802 309 D CB 1.757 42.727 40.800 0.283 0.000 1.141 309 D HN 0.858 9.791 8.370 0.180 -0.455 0.489 310 P HA 0.493 5.144 4.420 0.166 -0.131 0.279 310 P C -1.316 176.234 177.300 0.417 0.000 1.239 310 P CA -0.500 62.755 63.100 0.259 0.000 0.789 310 P CB 0.384 32.193 31.700 0.182 0.000 0.933 311 Y N -2.667 117.751 120.300 0.197 0.000 2.638 311 Y HA 0.794 5.484 4.550 0.233 0.000 0.339 311 Y C -2.268 173.602 175.900 -0.049 0.000 1.084 311 Y CA -3.003 55.169 58.100 0.119 0.000 1.068 311 Y CB 2.679 41.206 38.460 0.111 0.000 1.294 311 Y HN 0.764 8.781 8.280 -0.253 0.112 0.480 312 V N -1.290 118.516 119.914 -0.181 0.000 2.667 312 V HA 0.699 4.877 4.120 -0.220 -0.190 0.308 312 V C -0.725 175.276 176.094 -0.156 0.000 1.048 312 V CA -1.745 60.410 62.300 -0.241 0.000 0.928 312 V CB 2.801 34.413 31.823 -0.352 0.000 1.004 312 V HN 0.089 8.109 8.190 -0.284 0.000 0.444 313 K N 2.838 123.134 120.400 -0.173 0.000 2.435 313 K HA 0.446 4.691 4.320 -0.256 -0.078 0.251 313 K C -1.773 174.667 176.600 -0.267 0.000 0.954 313 K CA -1.609 54.565 56.287 -0.188 0.000 0.820 313 K CB 4.369 36.864 32.500 -0.007 0.000 1.292 313 K HN 0.934 8.966 8.250 -0.174 0.114 0.436 314 I N 0.749 121.070 120.570 -0.414 0.000 2.498 314 I HA 0.673 4.941 4.170 -0.260 -0.253 0.290 314 I C -1.172 174.720 176.117 -0.375 0.000 1.032 314 I CA -1.309 59.791 61.300 -0.333 0.000 1.073 314 I CB 3.657 41.474 38.000 -0.305 0.000 1.251 314 I HN 0.475 8.246 8.210 -0.506 0.135 0.426 315 H N 5.948 124.946 119.070 -0.119 0.000 2.609 315 H HA 0.578 5.367 4.556 0.046 -0.205 0.344 315 H C -1.138 174.127 175.328 -0.106 0.000 1.040 315 H CA -1.323 54.695 56.048 -0.051 0.000 1.216 315 H CB 2.846 32.566 29.762 -0.071 0.000 1.529 315 H HN 0.360 8.612 8.280 -0.045 0.000 0.519 316 L N 5.767 127.040 121.223 0.084 0.000 2.259 316 L HA 0.347 4.724 4.340 -0.162 -0.134 0.288 316 L C -1.983 174.901 176.870 0.023 0.000 1.051 316 L CA -0.693 54.141 54.840 -0.011 0.000 0.824 316 L CB 1.047 43.178 42.059 0.120 0.000 1.206 316 L HN 0.337 8.571 8.230 0.204 0.118 0.429 317 M N 5.636 125.210 119.600 -0.044 0.000 2.508 317 M HA 0.545 5.162 4.480 -0.007 -0.141 0.327 317 M C -1.315 174.954 176.300 -0.052 0.000 1.160 317 M CA -1.468 53.808 55.300 -0.040 0.000 0.980 317 M CB 3.107 35.666 32.600 -0.068 0.000 1.693 317 M HN 0.018 8.245 8.290 -0.105 0.000 0.452 318 Q N 2.745 122.525 119.800 -0.033 0.000 2.456 318 Q HA 0.152 4.477 4.340 -0.025 0.000 0.234 318 Q C -0.027 175.934 176.000 -0.065 0.000 1.061 318 Q CA -0.187 55.597 55.803 -0.032 0.000 0.896 318 Q CB 0.073 28.805 28.738 -0.009 0.000 1.233 318 Q HN 0.651 8.773 8.270 -0.025 0.133 0.506 319 N N 3.531 122.179 118.700 -0.087 0.000 2.701 319 N HA -0.395 4.261 4.740 -0.139 0.000 0.250 319 N C -0.969 174.469 175.510 -0.119 0.000 1.046 319 N CA 1.108 54.077 53.050 -0.136 0.000 0.733 319 N CB -1.481 36.885 38.487 -0.201 0.000 0.973 319 N HN 0.390 8.726 8.380 -0.072 0.000 0.541 320 G N -6.558 102.182 108.800 -0.102 0.000 2.145 320 G HA2 -0.269 3.626 3.960 -0.109 0.000 0.176 320 G HA3 -0.269 3.631 3.960 -0.101 0.000 0.176 320 G C -1.603 173.250 174.900 -0.077 0.000 1.013 320 G CA -0.144 44.897 45.100 -0.098 0.000 0.689 320 G HN 0.258 8.470 8.290 -0.097 0.020 0.506 321 K N -0.885 119.478 120.400 -0.062 0.000 2.640 321 K HA 0.197 4.491 4.320 -0.043 0.000 0.245 321 K C -0.870 175.716 176.600 -0.022 0.000 0.962 321 K CA -1.411 54.852 56.287 -0.040 0.000 0.896 321 K CB 1.381 33.862 32.500 -0.032 0.000 1.147 321 K HN -0.334 7.877 8.250 -0.064 0.000 0.445 322 R N 6.151 126.641 120.500 -0.017 0.000 2.537 322 R HA -0.263 4.089 4.340 0.020 0.000 0.281 322 R C -0.823 175.499 176.300 0.036 0.000 0.988 322 R CA 2.155 58.264 56.100 0.014 0.000 1.077 322 R CB -0.272 30.038 30.300 0.015 0.000 0.932 322 R HN 0.692 8.944 8.270 -0.029 0.000 0.409 323 L N 2.855 124.117 121.223 0.065 0.000 2.638 323 L HA 0.321 4.695 4.340 0.057 0.000 0.195 323 L C -0.422 176.507 176.870 0.099 0.000 1.065 323 L CA 0.459 55.345 54.840 0.076 0.000 0.859 323 L CB 1.298 43.409 42.059 0.086 0.000 1.269 323 L HN 0.600 8.878 8.230 0.079 0.000 0.484 324 K N -1.415 119.072 120.400 0.145 0.000 2.435 324 K HA 0.317 4.685 4.320 0.080 0.000 0.251 324 K C -1.977 174.689 176.600 0.111 0.000 0.954 324 K CA -1.452 54.921 56.287 0.143 0.000 0.820 324 K CB 2.889 35.537 32.500 0.246 0.000 1.292 324 K HN -0.397 7.949 8.250 0.159 0.000 0.436 325 K N 0.746 121.138 120.400 -0.013 0.000 2.482 325 K HA 0.628 4.787 4.320 -0.507 -0.143 0.251 325 K C -1.590 174.859 176.600 -0.252 0.000 0.936 325 K CA -1.269 54.880 56.287 -0.230 0.000 0.791 325 K CB 2.036 34.495 32.500 -0.067 0.000 1.213 325 K HN 0.111 8.350 8.250 -0.019 0.000 0.428 326 K N 1.472 121.628 120.400 -0.406 0.000 2.480 326 K HA 0.430 4.646 4.320 -0.174 0.000 0.258 326 K C -2.029 174.364 176.600 -0.345 0.000 0.990 326 K CA -1.676 54.416 56.287 -0.325 0.000 0.857 326 K CB 4.693 36.918 32.500 -0.459 0.000 1.384 326 K HN 0.932 8.681 8.250 -0.673 0.098 0.446 327 K N -1.145 119.137 120.400 -0.196 0.000 2.523 327 K HA 0.542 4.935 4.320 -0.113 -0.140 0.257 327 K C -0.938 175.730 176.600 0.113 0.000 0.932 327 K CA -1.305 54.952 56.287 -0.051 0.000 0.812 327 K CB 3.003 35.548 32.500 0.075 0.000 1.326 327 K HN 0.084 8.293 8.250 -0.067 0.000 0.433 328 T N 0.801 115.429 114.554 0.122 0.000 2.910 328 T HA 0.243 4.947 4.350 0.427 -0.097 0.279 328 T C 0.371 175.165 174.700 0.157 0.000 0.989 328 T CA -1.574 60.661 62.100 0.226 0.000 0.968 328 T CB 2.577 71.492 68.868 0.079 0.000 1.135 328 T HN 0.649 8.834 8.240 0.074 0.099 0.562 329 T N 0.266 114.931 114.554 0.184 0.000 2.724 329 T HA -0.171 4.204 4.350 0.042 0.000 0.324 329 T C 0.039 174.855 174.700 0.194 0.000 1.071 329 T CA 0.933 63.118 62.100 0.142 0.000 1.061 329 T CB 0.782 69.753 68.868 0.171 0.000 0.990 329 T HN 0.034 8.858 8.240 0.225 -0.449 0.543 330 I N 1.638 122.251 120.570 0.071 0.000 2.362 330 I HA -0.009 4.347 4.170 0.309 0.000 0.289 330 I C -0.782 175.420 176.117 0.142 0.000 0.994 330 I CA -0.574 60.787 61.300 0.103 0.000 1.158 330 I CB 1.355 39.232 38.000 -0.205 0.000 1.315 330 I HN 0.064 8.268 8.210 -0.010 0.000 0.451 331 K N 9.240 129.787 120.400 0.245 0.000 2.111 331 K HA 0.040 4.407 4.320 0.078 0.000 0.249 331 K C -0.447 176.223 176.600 0.116 0.000 1.157 331 K CA -1.765 54.601 56.287 0.131 0.000 1.048 331 K CB -2.054 30.491 32.500 0.075 0.000 1.498 331 K HN -0.039 8.447 8.250 0.392 0.000 0.344 332 K N 3.148 123.591 120.400 0.072 0.000 2.524 332 K HA -0.364 4.208 4.320 0.098 -0.193 0.279 332 K C 0.311 176.954 176.600 0.072 0.000 0.993 332 K CA 0.778 57.107 56.287 0.070 0.000 1.030 332 K CB -0.411 32.108 32.500 0.032 0.000 0.891 332 K HN -0.323 7.930 8.250 0.045 0.024 0.488 333 N N 1.665 120.417 118.700 0.086 0.000 2.584 333 N HA -0.551 4.320 4.740 0.081 -0.083 0.291 333 N C -1.537 174.013 175.510 0.066 0.000 1.203 333 N CA 0.966 54.060 53.050 0.073 0.000 0.735 333 N CB -1.190 37.331 38.487 0.056 0.000 0.936 333 N HN 0.839 9.762 8.380 0.105 -0.481 0.549 334 T N -0.099 114.502 114.554 0.078 0.000 2.676 334 T HA 0.085 4.471 4.350 0.060 0.000 0.308 334 T C -2.002 172.749 174.700 0.084 0.000 1.740 334 T CA -0.076 62.066 62.100 0.071 0.000 0.982 334 T CB 1.111 70.016 68.868 0.061 0.000 1.724 334 T HN 0.275 8.497 8.240 0.092 0.073 0.497 335 L N -3.457 117.813 121.223 0.079 0.000 3.617 335 L HA 0.267 4.669 4.340 0.102 0.000 0.336 335 L C -1.743 175.187 176.870 0.099 0.000 1.141 335 L CA 0.432 55.325 54.840 0.088 0.000 1.225 335 L CB 1.588 43.689 42.059 0.070 0.000 1.725 335 L HN -0.080 8.192 8.230 0.070 0.000 0.621 336 N N -1.684 117.071 118.700 0.092 0.000 2.679 336 N HA 0.556 5.595 4.740 0.142 -0.215 0.302 336 N C -2.705 172.871 175.510 0.109 0.000 1.941 336 N CA -1.469 51.649 53.050 0.114 0.000 0.875 336 N CB 1.850 40.397 38.487 0.101 0.000 1.278 336 N HN -0.633 7.793 8.380 0.077 0.000 0.490 337 P HA 0.328 4.757 4.420 0.016 0.000 0.280 337 P C -1.937 175.292 177.300 -0.118 0.000 1.272 337 P CA -0.914 62.159 63.100 -0.045 0.000 0.819 337 P CB 1.273 32.880 31.700 -0.155 0.000 1.122 338 Y N -3.511 116.607 120.300 -0.303 0.000 2.567 338 Y HA -0.112 4.427 4.550 -0.136 -0.070 0.333 338 Y C -0.960 174.663 175.900 -0.462 0.000 1.106 338 Y CA 0.493 58.445 58.100 -0.247 0.000 1.157 338 Y CB 4.065 42.481 38.460 -0.073 0.000 1.277 338 Y HN -0.118 8.138 8.280 -0.041 0.000 0.490 339 Y N -2.664 117.689 120.300 0.088 0.000 3.116 339 Y HA -0.004 4.633 4.550 0.145 0.000 0.220 339 Y C -0.847 175.141 175.900 0.147 0.000 0.965 339 Y CA 0.346 58.516 58.100 0.117 0.000 1.476 339 Y CB 3.220 41.729 38.460 0.082 0.000 1.493 339 Y HN 0.927 9.022 8.280 -0.136 0.104 0.423 340 N N 0.168 119.037 118.700 0.280 0.000 2.735 340 N HA -0.403 4.510 4.740 0.177 -0.066 0.248 340 N C -0.896 174.725 175.510 0.183 0.000 1.083 340 N CA 1.181 54.366 53.050 0.224 0.000 0.703 340 N CB -1.216 37.433 38.487 0.269 0.000 1.005 340 N HN -0.178 8.141 8.380 0.209 0.187 0.550 341 E N -2.197 118.128 120.200 0.209 0.000 2.266 341 E HA 0.095 4.484 4.350 0.066 0.000 0.277 341 E C -1.341 175.334 176.600 0.124 0.000 1.018 341 E CA -0.454 56.027 56.400 0.136 0.000 0.840 341 E CB 2.396 32.215 29.700 0.199 0.000 1.082 341 E HN -0.252 8.168 8.360 0.262 0.098 0.395 342 S N 2.446 118.128 115.700 -0.029 0.000 2.456 342 S HA 0.185 4.743 4.470 0.147 0.000 0.316 342 S C -1.117 173.399 174.600 -0.140 0.000 1.089 342 S CA -0.667 57.541 58.200 0.013 0.000 1.101 342 S CB 0.672 63.875 63.200 0.005 0.000 0.995 342 S HN 0.198 8.437 8.310 -0.119 0.000 0.468 343 F N 5.260 125.264 119.950 0.090 0.000 2.492 343 F HA 0.193 4.731 4.527 0.019 0.000 0.327 343 F C -1.022 174.864 175.800 0.143 0.000 1.079 343 F CA -0.811 57.242 58.000 0.089 0.000 0.967 343 F CB 3.549 42.640 39.000 0.153 0.000 1.169 343 F HN 1.039 9.462 8.300 0.402 0.117 0.472 344 S N 1.652 117.469 115.700 0.195 0.000 2.503 344 S HA 0.421 5.171 4.470 0.287 -0.108 0.301 344 S C -1.862 172.760 174.600 0.036 0.000 1.087 344 S CA -0.913 57.388 58.200 0.167 0.000 1.042 344 S CB 2.290 65.519 63.200 0.048 0.000 1.043 344 S HN 0.132 8.491 8.310 0.081 0.000 0.489 345 F N 0.623 120.638 119.950 0.108 0.000 2.631 345 F HA 0.292 4.875 4.527 0.093 0.000 0.328 345 F C -0.616 175.245 175.800 0.101 0.000 1.067 345 F CA -1.505 56.560 58.000 0.109 0.000 0.969 345 F CB 4.670 43.751 39.000 0.135 0.000 1.332 345 F HN 0.982 9.430 8.300 0.423 0.106 0.490 346 E N 1.773 122.146 120.200 0.288 0.000 2.751 346 E HA 0.201 4.652 4.350 0.168 0.000 0.219 346 E C -1.676 175.069 176.600 0.241 0.000 1.060 346 E CA -0.871 55.648 56.400 0.199 0.000 0.893 346 E CB 0.163 29.933 29.700 0.117 0.000 1.300 346 E HN 0.410 8.960 8.360 0.316 0.000 0.433 347 V N 4.280 124.381 119.914 0.312 0.000 2.384 347 V HA 0.357 4.635 4.120 0.262 0.000 0.287 347 V C -2.074 174.251 176.094 0.385 0.000 1.020 347 V CA -3.358 59.147 62.300 0.341 0.000 0.850 347 V CB 2.158 34.217 31.823 0.393 0.000 0.987 347 V HN -0.259 8.132 8.190 0.336 0.000 0.436 348 P HA 0.078 4.657 4.420 0.265 0.000 0.269 348 P C -0.084 177.462 177.300 0.410 0.000 1.209 348 P CA -0.332 62.939 63.100 0.285 0.000 0.776 348 P CB 0.638 32.446 31.700 0.181 0.000 0.876 349 F N 1.455 121.566 119.950 0.268 0.000 2.287 349 F HA -0.401 4.422 4.527 0.493 0.000 0.301 349 F C 0.489 176.369 175.800 0.135 0.000 1.069 349 F CA 2.437 60.605 58.000 0.280 0.000 1.372 349 F CB 0.220 39.338 39.000 0.196 0.000 1.056 349 F HN 0.672 9.253 8.300 0.468 0.000 0.523 350 E N -5.678 114.528 120.200 0.010 0.000 2.474 350 E HA -0.139 4.023 4.350 -0.314 0.000 0.194 350 E C 0.005 176.589 176.600 -0.025 0.000 1.041 350 E CA 0.974 57.302 56.400 -0.120 0.000 0.874 350 E CB -0.946 28.726 29.700 -0.046 0.000 0.914 350 E HN 0.088 8.495 8.360 0.153 0.045 0.498 351 Q N -1.475 118.359 119.800 0.056 0.000 2.402 351 Q HA -0.018 4.367 4.340 0.075 0.000 0.231 351 Q C 1.238 177.304 176.000 0.111 0.000 0.888 351 Q CA 0.973 56.830 55.803 0.089 0.000 0.938 351 Q CB 1.578 30.386 28.738 0.117 0.000 1.086 351 Q HN 0.101 8.233 8.270 0.111 0.204 0.543 352 I N 0.726 121.322 120.570 0.044 0.000 2.381 352 I HA -0.578 3.656 4.170 0.106 0.000 0.255 352 I C 0.797 177.034 176.117 0.200 0.000 1.140 352 I CA 2.835 64.093 61.300 -0.070 0.000 1.404 352 I CB 0.250 37.728 38.000 -0.871 0.000 1.075 352 I HN 0.104 8.348 8.210 0.056 0.000 0.433 353 Q N -4.678 115.190 119.800 0.113 0.000 2.376 353 Q HA -0.207 4.341 4.340 0.346 0.000 0.206 353 Q C 0.420 176.591 176.000 0.284 0.000 0.921 353 Q CA 2.282 58.198 55.803 0.187 0.000 0.911 353 Q CB 0.134 28.874 28.738 0.002 0.000 1.032 353 Q HN 0.343 8.581 8.270 0.012 0.039 0.510 354 K N -3.257 117.296 120.400 0.256 0.000 2.374 354 K HA 0.062 4.699 4.320 0.528 0.000 0.196 354 K C -0.724 175.962 176.600 0.143 0.000 1.023 354 K CA 0.333 56.782 56.287 0.270 0.000 1.103 354 K CB 1.156 33.734 32.500 0.129 0.000 0.848 354 K HN -0.123 8.088 8.250 0.175 0.144 0.528 355 V N -4.612 115.373 119.914 0.119 0.000 3.093 355 V HA 0.829 5.069 4.120 -0.039 -0.143 0.320 355 V C -1.371 174.525 176.094 -0.331 0.000 1.093 355 V CA -3.606 58.680 62.300 -0.023 0.000 1.016 355 V CB 2.530 34.387 31.823 0.057 0.000 1.096 355 V HN -0.247 8.016 8.190 0.212 0.054 0.452 356 Q N -2.116 117.426 119.800 -0.431 0.000 2.271 356 Q HA 0.545 4.206 4.340 -1.330 -0.120 0.268 356 Q C -1.231 174.437 176.000 -0.553 0.000 1.021 356 Q CA -1.211 54.169 55.803 -0.704 0.000 0.802 356 Q CB 3.865 32.376 28.738 -0.380 0.000 1.282 356 Q HN -0.033 8.079 8.270 -0.264 0.000 0.431 357 V N 6.227 125.717 119.914 -0.705 0.000 2.385 357 V HA 0.069 4.087 4.120 -0.414 -0.147 0.269 357 V C -0.891 174.998 176.094 -0.341 0.000 1.043 357 V CA -0.154 61.875 62.300 -0.452 0.000 0.906 357 V CB 0.361 31.971 31.823 -0.356 0.000 0.995 357 V HN 0.313 7.823 8.190 -1.134 0.000 0.467 358 V N 9.614 129.387 119.914 -0.236 0.000 2.350 358 V HA 0.266 4.444 4.120 -0.120 -0.130 0.276 358 V C -0.632 175.339 176.094 -0.205 0.000 1.028 358 V CA -1.862 60.349 62.300 -0.148 0.000 0.860 358 V CB 0.231 32.016 31.823 -0.062 0.000 0.990 358 V HN 0.424 8.491 8.190 -0.206 0.000 0.453 359 V N 11.129 130.842 119.914 -0.335 0.000 2.334 359 V HA 0.527 4.632 4.120 -0.392 -0.221 0.267 359 V C -0.458 175.535 176.094 -0.169 0.000 1.040 359 V CA -0.509 61.538 62.300 -0.421 0.000 0.866 359 V CB 0.372 31.603 31.823 -0.987 0.000 1.019 359 V HN 0.869 8.774 8.190 -0.317 0.096 0.468 360 T N 10.659 125.150 114.554 -0.107 0.000 2.797 360 T HA 0.345 4.767 4.350 -0.041 -0.096 0.279 360 T C -1.197 173.437 174.700 -0.111 0.000 0.991 360 T CA -1.250 60.810 62.100 -0.065 0.000 0.979 360 T CB 1.211 70.057 68.868 -0.037 0.000 0.943 360 T HN 0.989 9.054 8.240 -0.106 0.112 0.444 361 V N 7.709 127.564 119.914 -0.098 0.000 2.347 361 V HA 0.665 4.890 4.120 -0.220 -0.237 0.280 361 V C -1.680 174.274 176.094 -0.233 0.000 1.021 361 V CA -0.358 61.851 62.300 -0.151 0.000 0.847 361 V CB 0.890 32.700 31.823 -0.023 0.000 0.990 361 V HN 1.042 9.092 8.190 -0.050 0.109 0.444 362 L N 7.095 128.000 121.223 -0.530 0.000 2.354 362 L HA 0.593 4.867 4.340 -0.252 -0.085 0.269 362 L C -1.738 174.841 176.870 -0.485 0.000 1.005 362 L CA -1.264 53.260 54.840 -0.527 0.000 0.819 362 L CB 3.799 45.516 42.059 -0.570 0.000 1.311 362 L HN 0.923 8.675 8.230 -0.797 0.000 0.423 363 D N 0.267 120.618 120.400 -0.081 0.000 2.225 363 D HA 0.116 5.016 4.640 0.209 -0.135 0.248 363 D C -1.723 174.774 176.300 0.330 0.000 1.096 363 D CA -1.279 52.809 54.000 0.146 0.000 0.863 363 D CB 2.328 43.188 40.800 0.100 0.000 1.156 363 D HN 0.755 8.964 8.370 -0.066 0.121 0.450 364 Y N 4.840 125.359 120.300 0.365 0.000 2.301 364 Y HA -0.128 4.610 4.550 0.314 0.000 0.325 364 Y C -1.337 174.649 175.900 0.144 0.000 1.203 364 Y CA 1.531 59.797 58.100 0.278 0.000 1.255 364 Y CB 1.906 40.469 38.460 0.172 0.000 1.232 364 Y HN 0.617 9.094 8.280 0.581 0.151 0.501 365 D N 4.096 124.368 120.400 -0.214 0.000 2.849 365 D HA 0.230 4.929 4.640 0.099 0.000 0.314 365 D C -1.456 174.776 176.300 -0.114 0.000 1.210 365 D CA -0.622 53.344 54.000 -0.057 0.000 0.756 365 D CB 0.395 41.162 40.800 -0.055 0.000 1.222 365 D HN 0.200 8.067 8.370 -0.839 0.000 0.521 366 K N -1.116 119.347 120.400 0.105 0.000 6.280 366 K HA -0.438 4.236 4.320 0.590 0.000 0.381 366 K C -0.347 176.255 176.600 0.004 0.000 0.627 366 K CA 2.395 58.812 56.287 0.216 0.000 1.297 366 K CB -0.619 31.972 32.500 0.153 0.000 0.809 366 K HN -0.039 8.491 8.250 0.467 0.000 0.885 367 I N -0.593 119.969 120.570 -0.013 0.000 2.272 367 I HA -0.100 4.060 4.170 -0.017 0.000 0.235 367 I C 0.711 176.780 176.117 -0.081 0.000 1.071 367 I CA 0.863 62.144 61.300 -0.031 0.000 1.374 367 I CB 0.491 38.489 38.000 -0.004 0.000 1.121 367 I HN -0.453 7.763 8.210 0.011 0.000 0.420 368 G N -0.742 108.018 108.800 -0.067 0.000 2.818 368 G HA2 -0.262 3.668 3.960 -0.050 0.000 0.235 368 G HA3 -0.262 3.666 3.960 -0.053 0.000 0.235 368 G C -1.359 173.471 174.900 -0.118 0.000 1.244 368 G CA -0.382 44.676 45.100 -0.070 0.000 0.853 368 G HN -0.356 7.908 8.290 -0.042 0.000 0.596 369 K N -1.059 119.292 120.400 -0.082 0.000 2.276 369 K HA -0.174 4.085 4.320 -0.102 0.000 0.259 369 K C -0.239 176.307 176.600 -0.090 0.000 1.001 369 K CA 0.636 56.873 56.287 -0.082 0.000 0.927 369 K CB 1.229 33.704 32.500 -0.041 0.000 0.969 369 K HN -0.076 8.141 8.250 -0.055 0.000 0.490 370 N N 0.460 119.122 118.700 -0.063 0.000 2.430 370 N HA 0.090 4.912 4.740 -0.024 -0.097 0.265 370 N C -0.668 174.851 175.510 0.014 0.000 1.100 370 N CA -0.444 52.609 53.050 0.006 0.000 0.961 370 N CB 0.623 39.214 38.487 0.173 0.000 1.075 370 N HN 0.102 8.455 8.380 -0.046 0.000 0.478 371 D N 2.973 123.381 120.400 0.013 0.000 2.362 371 D HA -0.064 4.572 4.640 -0.007 0.000 0.242 371 D C -0.674 175.614 176.300 -0.021 0.000 1.132 371 D CA -0.031 53.969 54.000 -0.000 0.000 0.907 371 D CB 1.049 41.855 40.800 0.010 0.000 1.195 371 D HN -0.099 8.286 8.370 0.026 0.000 0.429 372 A N 1.344 124.148 122.820 -0.027 0.000 2.294 372 A HA 0.088 4.363 4.320 -0.075 0.000 0.316 372 A C -0.403 177.164 177.584 -0.028 0.000 1.359 372 A CA -0.306 51.704 52.037 -0.045 0.000 0.956 372 A CB 0.430 19.404 19.000 -0.042 0.000 1.155 372 A HN 0.268 8.406 8.150 -0.019 0.000 0.544 373 I N 3.057 123.606 120.570 -0.034 0.000 2.353 373 I HA -0.265 3.911 4.170 0.009 0.000 0.248 373 I C -0.114 176.010 176.117 0.011 0.000 1.119 373 I CA 1.509 62.808 61.300 -0.002 0.000 1.417 373 I CB 0.472 38.477 38.000 0.009 0.000 1.078 373 I HN 0.001 8.171 8.210 -0.068 0.000 0.421 374 G N -5.032 103.768 108.800 -0.001 0.000 2.337 374 G HA2 0.035 4.057 3.960 0.014 0.000 0.298 374 G HA3 0.035 4.022 3.960 0.046 0.000 0.298 374 G C -3.478 171.434 174.900 0.020 0.000 1.335 374 G CA 0.066 45.179 45.100 0.021 0.000 0.875 374 G HN -0.607 7.729 8.290 -0.027 -0.063 0.579 375 K N -1.023 119.408 120.400 0.051 0.000 2.572 375 K HA 0.766 5.234 4.320 0.045 -0.121 0.263 375 K C -1.810 174.874 176.600 0.140 0.000 0.932 375 K CA -0.706 55.614 56.287 0.055 0.000 0.838 375 K CB 4.489 36.988 32.500 -0.003 0.000 1.366 375 K HN 0.184 8.476 8.250 0.070 0.000 0.425 376 V N -1.424 118.580 119.914 0.149 0.000 2.850 376 V HA 0.299 4.601 4.120 0.304 0.000 0.315 376 V C -1.973 174.233 176.094 0.187 0.000 1.064 376 V CA -1.391 61.041 62.300 0.220 0.000 0.979 376 V CB 2.497 34.496 31.823 0.293 0.000 1.039 376 V HN 1.044 9.164 8.190 0.079 0.117 0.452 377 F N -0.471 119.462 119.950 -0.029 0.000 2.591 377 F HA 0.715 5.268 4.527 -0.198 -0.145 0.309 377 F C -1.746 173.992 175.800 -0.103 0.000 1.098 377 F CA -2.214 55.714 58.000 -0.120 0.000 0.937 377 F CB 3.683 42.613 39.000 -0.117 0.000 1.250 377 F HN -0.503 7.903 8.300 -0.082 -0.155 0.447 378 V N -3.161 116.624 119.914 -0.216 0.000 2.709 378 V HA 0.454 4.421 4.120 -0.256 0.000 0.308 378 V C -1.724 173.985 176.094 -0.642 0.000 1.062 378 V CA -2.678 59.448 62.300 -0.289 0.000 0.901 378 V CB 2.862 34.633 31.823 -0.087 0.000 1.003 378 V HN 0.306 8.373 8.190 -0.205 0.000 0.425 379 G N 2.390 110.832 108.800 -0.596 0.000 2.302 379 G HA2 -0.201 2.629 3.960 -1.883 0.000 0.264 379 G HA3 -0.201 3.265 3.960 -0.986 -0.097 0.264 379 G C -1.012 173.729 174.900 -0.266 0.000 1.335 379 G CA 0.027 44.561 45.100 -0.943 0.000 0.982 379 G HN -0.784 7.341 8.290 -0.274 0.000 0.473 380 Y N 2.240 122.401 120.300 -0.232 0.000 1.979 380 Y HA -0.468 4.074 4.550 -0.015 0.000 0.262 380 Y C 1.044 176.936 175.900 -0.014 0.000 1.142 380 Y CA 4.473 62.533 58.100 -0.067 0.000 1.096 380 Y CB 0.168 38.592 38.460 -0.061 0.000 0.958 380 Y HN -0.114 8.104 8.280 -0.102 0.000 0.484 381 N N -2.924 115.919 118.700 0.239 0.000 2.334 381 N HA -0.239 4.613 4.740 0.187 0.000 0.187 381 N C -0.833 174.854 175.510 0.294 0.000 1.016 381 N CA 1.214 54.386 53.050 0.203 0.000 0.879 381 N CB 0.002 38.549 38.487 0.100 0.000 0.965 381 N HN 0.135 8.727 8.380 0.201 -0.091 0.438 382 S N -2.347 113.503 115.700 0.250 0.000 2.584 382 S HA -0.104 4.477 4.470 0.185 0.000 0.270 382 S C -1.055 173.571 174.600 0.045 0.000 1.346 382 S CA 2.066 60.315 58.200 0.082 0.000 1.018 382 S CB 0.708 63.803 63.200 -0.175 0.000 0.899 382 S HN -0.940 7.432 8.310 0.159 0.033 0.542 383 T N -3.139 111.406 114.554 -0.015 0.000 2.840 383 T HA 0.139 4.503 4.350 0.022 0.000 0.317 383 T C 0.009 174.706 174.700 -0.004 0.000 1.401 383 T CA -0.732 61.378 62.100 0.017 0.000 1.028 383 T CB 2.723 71.624 68.868 0.054 0.000 1.317 383 T HN -0.208 7.960 8.240 -0.120 0.000 0.495 384 G N 2.944 111.750 108.800 0.010 0.000 2.523 384 G HA2 -0.358 3.607 3.960 0.008 0.000 0.271 384 G HA3 -0.358 3.602 3.960 0.000 0.000 0.271 384 G C -0.119 174.785 174.900 0.005 0.000 1.146 384 G CA 0.345 45.448 45.100 0.005 0.000 0.961 384 G HN 0.106 8.406 8.290 0.017 0.000 0.549 385 A N 4.560 127.374 122.820 -0.010 0.000 2.015 385 A HA -0.167 4.142 4.320 -0.018 0.000 0.219 385 A C 1.969 179.576 177.584 0.038 0.000 1.163 385 A CA 2.479 54.503 52.037 -0.021 0.000 0.646 385 A CB -0.325 18.629 19.000 -0.076 0.000 0.806 385 A HN 0.521 8.660 8.150 -0.017 0.000 0.448 386 E N -1.404 118.824 120.200 0.046 0.000 2.046 386 E HA -0.334 4.262 4.350 0.409 0.000 0.190 386 E C 2.141 178.822 176.600 0.136 0.000 0.982 386 E CA 2.470 58.946 56.400 0.127 0.000 0.800 386 E CB -0.244 29.354 29.700 -0.170 0.000 0.756 386 E HN -0.420 7.909 8.360 -0.013 0.024 0.449 387 L N -0.058 121.199 121.223 0.057 0.000 2.141 387 L HA -0.183 4.227 4.340 0.116 0.000 0.209 387 L C 1.413 178.371 176.870 0.145 0.000 1.094 387 L CA 2.541 57.438 54.840 0.094 0.000 0.763 387 L CB -0.428 41.656 42.059 0.042 0.000 0.908 387 L HN -0.147 7.975 8.230 0.007 0.112 0.437 388 R N -1.668 118.902 120.500 0.115 0.000 2.096 388 R HA -0.407 3.981 4.340 0.081 0.000 0.235 388 R C 1.895 178.301 176.300 0.178 0.000 1.127 388 R CA 3.247 59.410 56.100 0.104 0.000 0.968 388 R CB -1.026 29.306 30.300 0.053 0.000 0.861 388 R HN 0.095 8.402 8.270 0.087 0.015 0.440 389 H N 1.596 120.734 119.070 0.113 0.000 2.299 389 H HA -0.309 4.298 4.556 0.086 0.000 0.302 389 H C 1.633 177.068 175.328 0.178 0.000 1.078 389 H CA 2.254 58.392 56.048 0.150 0.000 1.323 389 H CB 0.559 30.479 29.762 0.262 0.000 1.381 389 H HN -0.589 7.765 8.280 0.302 0.107 0.498 390 W N -0.578 120.746 121.300 0.039 0.000 2.321 390 W HA -0.393 4.168 4.660 -0.166 0.000 0.306 390 W C 1.408 177.901 176.519 -0.043 0.000 1.217 390 W CA 3.622 60.920 57.345 -0.079 0.000 1.257 390 W CB 0.170 29.578 29.460 -0.087 0.000 1.145 390 W HN -0.193 8.248 8.180 0.435 0.000 0.509 391 S N -1.432 114.319 115.700 0.085 0.000 2.368 391 S HA -0.409 4.005 4.470 -0.095 0.000 0.224 391 S C 1.882 176.456 174.600 -0.043 0.000 1.029 391 S CA 3.597 61.786 58.200 -0.018 0.000 0.988 391 S CB -0.171 63.051 63.200 0.036 0.000 0.838 391 S HN 0.003 8.427 8.310 0.205 0.009 0.462 392 D N 2.195 122.613 120.400 0.031 0.000 2.182 392 D HA -0.294 4.359 4.640 0.022 0.000 0.201 392 D C 1.979 178.281 176.300 0.003 0.000 0.986 392 D CA 2.746 56.772 54.000 0.042 0.000 0.847 392 D CB -0.066 40.797 40.800 0.106 0.000 0.942 392 D HN 0.114 8.346 8.370 0.093 0.194 0.467 393 M N 0.782 120.346 119.600 -0.061 0.000 2.059 393 M HA -0.404 4.053 4.480 -0.039 0.000 0.259 393 M C 2.289 178.496 176.300 -0.155 0.000 1.072 393 M CA 4.141 59.354 55.300 -0.146 0.000 1.117 393 M CB 0.002 32.374 32.600 -0.381 0.000 1.320 393 M HN -0.083 8.058 8.290 -0.060 0.113 0.408 394 L N -1.413 119.646 121.223 -0.272 0.000 2.187 394 L HA -0.333 3.945 4.340 -0.103 0.000 0.213 394 L C 1.568 178.421 176.870 -0.027 0.000 1.100 394 L CA 2.493 57.237 54.840 -0.159 0.000 0.765 394 L CB -0.257 41.667 42.059 -0.226 0.000 0.904 394 L HN -0.469 7.517 8.230 -0.407 0.000 0.437 395 A N -2.180 120.618 122.820 -0.036 0.000 1.969 395 A HA -0.168 4.158 4.320 0.010 0.000 0.218 395 A C 0.109 177.695 177.584 0.004 0.000 1.169 395 A CA 1.821 53.856 52.037 -0.003 0.000 0.635 395 A CB 0.205 19.204 19.000 -0.001 0.000 0.810 395 A HN -0.124 7.858 8.150 -0.065 0.129 0.445 396 N N -2.057 116.643 118.700 0.001 0.000 3.112 396 N HA 0.246 4.988 4.740 0.003 0.000 0.270 396 N C -2.316 173.201 175.510 0.011 0.000 1.385 396 N CA -2.655 50.399 53.050 0.006 0.000 0.986 396 N CB 0.590 39.085 38.487 0.014 0.000 1.261 396 N HN -0.378 7.851 8.380 -0.010 0.145 0.495 397 P HA 0.163 4.770 4.420 0.074 -0.143 0.286 397 P C -0.978 176.295 177.300 -0.045 0.000 1.577 397 P CA 0.709 63.814 63.100 0.008 0.000 0.805 397 P CB -0.985 30.699 31.700 -0.027 0.000 1.706 398 R N -4.240 116.245 120.500 -0.025 0.000 3.054 398 R HA 0.126 4.435 4.340 -0.052 0.000 0.112 398 R C -1.311 174.982 176.300 -0.011 0.000 0.821 398 R CA 0.679 56.759 56.100 -0.034 0.000 2.011 398 R CB 1.527 31.805 30.300 -0.036 0.000 1.632 398 R HN 0.007 8.131 8.270 -0.006 0.142 0.493 399 R N 1.412 121.913 120.500 0.001 0.000 2.404 399 R HA 0.482 4.829 4.340 0.011 0.000 0.291 399 R C -2.257 174.061 176.300 0.031 0.000 1.025 399 R CA -3.475 52.633 56.100 0.013 0.000 0.991 399 R CB 1.279 31.586 30.300 0.012 0.000 1.053 399 R HN -0.310 7.960 8.270 -0.001 0.000 0.479 400 P HA 0.364 5.040 4.420 0.077 -0.210 0.274 400 P C -1.087 176.264 177.300 0.084 0.000 1.237 400 P CA -0.742 62.400 63.100 0.069 0.000 0.793 400 P CB 1.109 32.851 31.700 0.070 0.000 0.977 401 I N 0.986 121.644 120.570 0.146 0.000 2.439 401 I HA 0.183 4.406 4.170 0.088 0.000 0.283 401 I C -1.550 174.707 176.117 0.233 0.000 1.023 401 I CA -1.151 60.261 61.300 0.187 0.000 1.100 401 I CB 0.821 39.002 38.000 0.302 0.000 1.238 401 I HN 0.935 9.189 8.210 0.170 0.058 0.445 402 A N 7.755 130.588 122.820 0.021 0.000 2.312 402 A HA 0.365 4.859 4.320 0.018 -0.163 0.326 402 A C -0.859 176.548 177.584 -0.295 0.000 1.172 402 A CA -1.316 50.674 52.037 -0.080 0.000 0.821 402 A CB 2.253 21.207 19.000 -0.077 0.000 1.166 402 A HN 0.370 8.516 8.150 -0.007 0.000 0.493 403 Q N 0.614 120.161 119.800 -0.421 0.000 2.594 403 Q HA 0.136 4.261 4.340 -0.357 0.000 0.278 403 Q C -2.339 173.336 176.000 -0.541 0.000 0.961 403 Q CA -0.541 54.961 55.803 -0.502 0.000 0.844 403 Q CB 4.239 32.541 28.738 -0.726 0.000 1.475 403 Q HN 0.042 8.098 8.270 -0.357 0.000 0.389 404 W N 1.497 122.569 121.300 -0.379 0.000 2.345 404 W HA -0.092 4.421 4.660 -0.244 0.000 0.308 404 W C -0.881 175.379 176.519 -0.432 0.000 1.273 404 W CA 0.413 57.575 57.345 -0.305 0.000 1.243 404 W CB 0.608 29.960 29.460 -0.179 0.000 1.260 404 W HN 0.452 8.580 8.180 -0.086 0.000 0.509 405 H N 5.931 124.980 119.070 -0.033 0.000 2.551 405 H HA 0.354 4.910 4.556 0.000 0.000 0.321 405 H C -0.881 174.540 175.328 0.156 0.000 1.028 405 H CA -0.614 55.430 56.048 -0.005 0.000 1.215 405 H CB 2.479 32.169 29.762 -0.121 0.000 1.414 405 H HN 0.759 8.960 8.280 0.051 0.109 0.480 406 T N 7.046 121.720 114.554 0.199 0.000 2.752 406 T HA -0.100 4.551 4.350 0.173 -0.197 0.295 406 T C -0.594 174.216 174.700 0.183 0.000 0.923 406 T CA 1.412 63.610 62.100 0.162 0.000 1.112 406 T CB 0.082 69.000 68.868 0.083 0.000 0.884 406 T HN 0.331 8.646 8.240 0.124 0.000 0.525 407 L N 7.565 128.897 121.223 0.182 0.000 2.513 407 L HA -0.241 4.212 4.340 0.188 0.000 0.272 407 L C -0.852 176.091 176.870 0.122 0.000 1.187 407 L CA 0.913 55.848 54.840 0.160 0.000 0.895 407 L CB -0.539 41.600 42.059 0.135 0.000 1.147 407 L HN -0.206 8.135 8.230 0.185 0.000 0.483 408 Q N 3.052 122.930 119.800 0.130 0.000 2.306 408 Q HA 0.175 4.567 4.340 0.087 0.000 0.269 408 Q C -0.674 175.371 176.000 0.074 0.000 1.053 408 Q CA -1.646 54.221 55.803 0.107 0.000 0.879 408 Q CB 4.097 32.923 28.738 0.146 0.000 1.344 408 Q HN -0.516 7.847 8.270 0.155 0.000 0.464 409 V N 1.556 121.500 119.914 0.050 0.000 2.506 409 V HA -0.315 3.816 4.120 0.017 0.000 0.296 409 V C 1.107 177.203 176.094 0.003 0.000 1.004 409 V CA 1.659 63.971 62.300 0.021 0.000 1.150 409 V CB -0.254 31.576 31.823 0.011 0.000 0.911 409 V HN 0.464 8.686 8.190 0.053 0.000 0.476 410 E N 8.460 128.653 120.200 -0.012 0.000 2.070 410 E HA -0.554 3.772 4.350 -0.039 0.000 0.197 410 E C 2.106 178.664 176.600 -0.069 0.000 1.004 410 E CA 4.980 61.355 56.400 -0.042 0.000 0.805 410 E CB -0.211 29.458 29.700 -0.052 0.000 0.744 410 E HN 0.647 9.003 8.360 -0.007 0.000 0.451 411 E N -2.433 117.734 120.200 -0.056 0.000 2.058 411 E HA -0.333 3.972 4.350 -0.075 0.000 0.194 411 E C 2.581 179.135 176.600 -0.077 0.000 0.997 411 E CA 3.473 59.834 56.400 -0.064 0.000 0.801 411 E CB -0.630 29.043 29.700 -0.045 0.000 0.746 411 E HN 0.510 8.846 8.360 -0.041 0.000 0.450 412 E N -1.055 119.110 120.200 -0.059 0.000 2.106 412 E HA -0.254 4.057 4.350 -0.065 0.000 0.192 412 E C 2.548 179.072 176.600 -0.127 0.000 0.984 412 E CA 2.525 58.887 56.400 -0.063 0.000 0.806 412 E CB -0.333 29.356 29.700 -0.019 0.000 0.750 412 E HN -0.706 7.631 8.360 -0.039 0.000 0.458 413 V N 1.025 120.856 119.914 -0.138 0.000 2.287 413 V HA -0.428 3.433 4.120 -0.431 0.000 0.248 413 V C 2.033 177.891 176.094 -0.394 0.000 1.053 413 V CA 4.069 66.190 62.300 -0.298 0.000 1.027 413 V CB -0.503 31.228 31.823 -0.154 0.000 0.646 413 V HN 0.199 8.249 8.190 -0.079 0.092 0.447 414 D N -1.259 118.993 120.400 -0.246 0.000 2.178 414 D HA -0.370 4.116 4.640 -0.256 0.000 0.202 414 D C 1.715 177.892 176.300 -0.206 0.000 0.974 414 D CA 3.239 57.105 54.000 -0.223 0.000 0.841 414 D CB 0.174 40.877 40.800 -0.161 0.000 0.953 414 D HN 0.160 8.421 8.370 -0.183 0.000 0.478 415 A N -0.551 122.163 122.820 -0.177 0.000 1.930 415 A HA -0.213 4.036 4.320 -0.119 0.000 0.217 415 A C 1.169 178.655 177.584 -0.162 0.000 1.175 415 A CA 2.463 54.416 52.037 -0.139 0.000 0.627 415 A CB -0.548 18.392 19.000 -0.099 0.000 0.815 415 A HN -0.392 7.536 8.150 -0.168 0.122 0.443 416 M N -2.963 116.493 119.600 -0.241 0.000 2.077 416 M HA -0.360 4.034 4.480 -0.143 0.000 0.261 416 M C 1.940 178.090 176.300 -0.249 0.000 1.070 416 M CA 3.304 58.451 55.300 -0.255 0.000 1.125 416 M CB 0.463 32.803 32.600 -0.433 0.000 1.339 416 M HN -0.598 7.411 8.290 -0.287 0.109 0.409 417 L N -4.197 116.820 121.223 -0.343 0.000 2.127 417 L HA -0.213 4.144 4.340 -0.210 -0.143 0.211 417 L C 0.621 177.395 176.870 -0.161 0.000 1.089 417 L CA 1.442 56.135 54.840 -0.246 0.000 0.757 417 L CB 0.039 41.939 42.059 -0.264 0.000 0.899 417 L HN -0.816 7.144 8.230 -0.450 0.000 0.434 418 A N -2.333 120.396 122.820 -0.150 0.000 2.396 418 A HA -0.159 4.098 4.320 -0.106 0.000 0.279 418 A C -0.609 176.921 177.584 -0.091 0.000 1.165 418 A CA -0.376 51.595 52.037 -0.111 0.000 0.824 418 A CB 0.323 19.262 19.000 -0.101 0.000 1.100 418 A HN -0.779 7.142 8.150 -0.174 0.124 0.516 419 V N 0.000 119.865 119.914 -0.082 0.000 2.409 419 V HA 0.000 4.082 4.120 -0.063 0.000 0.244 419 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 419 V CB 0.000 31.777 31.823 -0.077 0.000 1.184 419 V HN 0.000 8.138 8.190 -0.086 0.000 0.556