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 1r4k_1_A DATA FIRST_RESID 297 DATA SEQUENCE TAFYKAQPVI DFMCEVLDIR DINEQRKPLT DSQRVKFTKE IKGLKIEITH DATA SEQUENCE CGQMRRKYRV CNVTRRPAQM QSFPLQLENG QTVECTVAKY FLDKYRMKLR DATA SEQUENCE YPHLPCLQVG QEHKHTYLPL EVCNIVAGQR CIKKLTDMQT STMIKATARS DATA SEQUENCE APDREREINN LVKRADFN 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 297 T HA 0.000 4.413 4.350 0.105 0.000 0.228 297 T C 0.000 174.823 174.700 0.205 0.000 1.109 297 T CA 0.000 62.171 62.100 0.118 0.000 1.349 297 T CB 0.000 68.911 68.868 0.071 0.000 0.612 298 A N 3.148 126.092 122.820 0.207 0.000 2.386 298 A HA 0.520 4.916 4.320 0.127 0.000 0.311 298 A C -2.492 175.267 177.584 0.291 0.000 1.068 298 A CA -0.578 51.569 52.037 0.183 0.000 0.743 298 A CB 2.127 21.173 19.000 0.077 0.000 1.258 298 A HN -0.411 7.835 8.150 0.159 0.000 0.429 299 F N -1.660 118.312 119.950 0.036 0.000 2.689 299 F HA 0.349 4.905 4.527 0.048 0.000 0.332 299 F C -1.980 173.836 175.800 0.027 0.000 1.209 299 F CA -1.460 56.558 58.000 0.029 0.000 1.028 299 F CB 1.301 40.292 39.000 -0.014 0.000 1.291 299 F HN 0.025 7.958 8.300 -0.611 0.000 0.500 300 Y N 3.813 124.072 120.300 -0.069 0.000 2.685 300 Y HA 0.166 4.590 4.550 -0.209 0.000 0.339 300 Y C -1.518 174.373 175.900 -0.014 0.000 0.961 300 Y CA -0.563 57.471 58.100 -0.110 0.000 1.330 300 Y CB 0.650 39.046 38.460 -0.107 0.000 1.269 300 Y HN -0.091 8.211 8.280 0.216 0.108 0.566 301 K N -0.101 120.376 120.400 0.128 0.000 2.548 301 K HA 0.247 4.617 4.320 0.083 0.000 0.282 301 K C -1.879 174.768 176.600 0.078 0.000 1.006 301 K CA -1.600 54.742 56.287 0.093 0.000 0.892 301 K CB 2.154 34.700 32.500 0.076 0.000 1.499 301 K HN -0.581 7.706 8.250 0.164 0.061 0.433 302 A N -0.566 122.270 122.820 0.027 0.000 2.597 302 A HA 0.186 4.648 4.320 0.008 -0.137 0.117 302 A C -2.016 175.549 177.584 -0.032 0.000 1.465 302 A CA 0.650 52.693 52.037 0.009 0.000 2.326 302 A CB 0.659 19.679 19.000 0.034 0.000 2.358 302 A HN -0.107 8.048 8.150 0.009 0.000 1.040 303 Q N -0.867 118.927 119.800 -0.010 0.000 2.391 303 Q HA -0.187 4.170 4.340 0.029 0.000 0.351 303 Q C -2.513 173.481 176.000 -0.011 0.000 1.308 303 Q CA -0.332 55.469 55.803 -0.004 0.000 1.007 303 Q CB -1.101 27.614 28.738 -0.038 0.000 1.115 303 Q HN 0.076 8.350 8.270 0.008 0.000 0.302 304 P HA -0.166 4.250 4.420 -0.006 0.000 0.265 304 P C 0.130 177.468 177.300 0.064 0.000 1.187 304 P CA -0.075 63.033 63.100 0.013 0.000 0.766 304 P CB 0.580 32.282 31.700 0.004 0.000 0.820 305 V N 3.566 123.523 119.914 0.071 0.000 2.546 305 V HA -0.462 3.884 4.120 0.377 0.000 0.254 305 V C 1.762 177.961 176.094 0.175 0.000 1.076 305 V CA 3.943 66.374 62.300 0.217 0.000 1.087 305 V CB -0.219 31.689 31.823 0.141 0.000 0.674 305 V HN 0.119 8.323 8.190 0.025 0.000 0.470 306 I N -1.151 119.429 120.570 0.018 0.000 2.163 306 I HA -0.427 3.675 4.170 -0.113 0.000 0.243 306 I C 1.848 178.003 176.117 0.063 0.000 1.085 306 I CA 3.151 64.426 61.300 -0.042 0.000 1.347 306 I CB -1.099 36.833 38.000 -0.114 0.000 1.044 306 I HN -0.312 7.851 8.210 -0.020 0.035 0.408 307 D N -0.226 120.235 120.400 0.103 0.000 2.103 307 D HA -0.238 4.456 4.640 0.090 0.000 0.199 307 D C 2.283 178.709 176.300 0.210 0.000 0.978 307 D CA 3.333 57.410 54.000 0.128 0.000 0.829 307 D CB 0.094 40.963 40.800 0.115 0.000 0.981 307 D HN -0.574 7.766 8.370 0.087 0.082 0.464 308 F N 0.609 120.605 119.950 0.077 0.000 2.065 308 F HA -0.425 4.120 4.527 0.031 0.000 0.298 308 F C 1.582 177.480 175.800 0.162 0.000 1.112 308 F CA 3.104 61.154 58.000 0.084 0.000 1.212 308 F CB 0.098 39.147 39.000 0.081 0.000 0.975 308 F HN -0.489 8.040 8.300 0.381 0.000 0.476 309 M N 0.483 120.309 119.600 0.376 0.000 2.065 309 M HA -0.645 4.097 4.480 0.435 0.000 0.259 309 M C 1.482 177.833 176.300 0.084 0.000 1.069 309 M CA 4.862 60.334 55.300 0.286 0.000 1.110 309 M CB 0.026 32.726 32.600 0.166 0.000 1.328 309 M HN 0.089 8.678 8.290 0.498 0.000 0.405 310 C N -1.785 117.557 119.300 0.070 0.000 2.401 310 C HA -0.499 3.981 4.460 0.033 0.000 0.286 310 C C 1.946 176.941 174.990 0.007 0.000 1.332 310 C CA 3.978 63.018 59.018 0.037 0.000 1.795 310 C CB -0.449 27.319 27.740 0.046 0.000 1.922 310 C HN -0.348 7.938 8.230 0.093 0.000 0.520 311 E N -0.975 119.213 120.200 -0.019 0.000 2.276 311 E HA -0.073 4.259 4.350 -0.030 0.000 0.193 311 E C 1.245 177.762 176.600 -0.138 0.000 0.983 311 E CA 2.468 58.830 56.400 -0.064 0.000 0.861 311 E CB 0.719 30.386 29.700 -0.055 0.000 0.817 311 E HN -0.404 7.785 8.360 -0.001 0.171 0.485 312 V N -0.878 118.913 119.914 -0.205 0.000 2.500 312 V HA -0.234 3.739 4.120 -0.244 0.000 0.243 312 V C 1.417 177.458 176.094 -0.088 0.000 1.039 312 V CA 3.020 65.187 62.300 -0.221 0.000 1.053 312 V CB 0.975 32.591 31.823 -0.344 0.000 0.695 312 V HN -0.148 7.814 8.190 -0.190 0.114 0.463 313 L N -3.561 117.643 121.223 -0.031 0.000 2.653 313 L HA 0.073 4.409 4.340 -0.006 0.000 0.231 313 L C -0.948 175.920 176.870 -0.004 0.000 1.153 313 L CA -0.583 54.255 54.840 -0.002 0.000 0.933 313 L CB -0.023 42.052 42.059 0.027 0.000 1.175 313 L HN -0.025 8.088 8.230 -0.017 0.107 0.473 314 D N -1.843 118.548 120.400 -0.014 0.000 4.028 314 D HA -0.363 4.331 4.640 -0.008 -0.059 0.233 314 D C -1.605 174.699 176.300 0.006 0.000 1.080 314 D CA 1.551 55.547 54.000 -0.006 0.000 1.181 314 D CB -1.287 39.508 40.800 -0.007 0.000 0.815 314 D HN -0.150 8.123 8.370 -0.030 0.078 0.401 315 I N -0.395 120.183 120.570 0.012 0.000 2.730 315 I HA 0.149 4.330 4.170 0.018 0.000 0.298 315 I C -0.376 175.754 176.117 0.022 0.000 1.089 315 I CA -1.482 59.830 61.300 0.021 0.000 1.041 315 I CB 2.666 40.684 38.000 0.030 0.000 1.235 315 I HN -0.063 8.154 8.210 0.011 0.000 0.423 316 R N 3.799 124.313 120.500 0.022 0.000 2.093 316 R HA -0.086 4.266 4.340 0.020 0.000 0.224 316 R C -0.398 175.920 176.300 0.030 0.000 1.101 316 R CA 1.364 57.477 56.100 0.022 0.000 0.979 316 R CB 0.572 30.883 30.300 0.018 0.000 0.877 316 R HN 0.250 8.533 8.270 0.021 0.000 0.441 317 D N -3.511 116.911 120.400 0.037 0.000 2.861 317 D HA 0.077 4.747 4.640 0.050 0.000 0.216 317 D C 0.052 176.395 176.300 0.072 0.000 1.323 317 D CA -0.157 53.873 54.000 0.050 0.000 0.917 317 D CB 1.649 42.475 40.800 0.043 0.000 1.582 317 D HN -0.551 7.841 8.370 0.036 0.000 0.576 318 I N 4.554 125.176 120.570 0.088 0.000 2.502 318 I HA -0.360 3.873 4.170 0.106 0.000 0.258 318 I C -0.372 175.875 176.117 0.216 0.000 1.172 318 I CA 1.571 62.947 61.300 0.128 0.000 1.430 318 I CB 0.387 38.443 38.000 0.093 0.000 1.086 318 I HN 0.411 8.666 8.210 0.075 0.000 0.440 319 N N -3.823 114.980 118.700 0.172 0.000 2.446 319 N HA -0.152 4.701 4.740 0.188 0.000 0.179 319 N C 0.122 175.668 175.510 0.060 0.000 1.054 319 N CA 1.795 54.927 53.050 0.137 0.000 0.905 319 N CB 0.119 38.661 38.487 0.092 0.000 0.973 319 N HN -0.188 8.224 8.380 0.130 0.047 0.448 320 E N -1.480 118.752 120.200 0.053 0.000 2.385 320 E HA -0.056 4.293 4.350 -0.002 0.000 0.194 320 E C 0.743 177.346 176.600 0.006 0.000 1.013 320 E CA 0.800 57.210 56.400 0.016 0.000 0.866 320 E CB 0.248 29.960 29.700 0.020 0.000 0.832 320 E HN -0.137 8.082 8.360 0.069 0.182 0.500 321 Q N -0.326 119.498 119.800 0.040 0.000 1.956 321 Q HA -0.251 4.106 4.340 0.027 0.000 0.208 321 Q C 0.542 176.509 176.000 -0.055 0.000 0.998 321 Q CA 1.999 57.823 55.803 0.034 0.000 0.855 321 Q CB 0.297 29.109 28.738 0.124 0.000 0.928 321 Q HN -0.685 7.595 8.270 0.078 0.038 0.418 322 R N -5.502 114.892 120.500 -0.177 0.000 3.847 322 R HA -0.288 3.489 4.340 -0.938 0.000 0.304 322 R C -1.122 174.964 176.300 -0.357 0.000 1.203 322 R CA 1.400 57.217 56.100 -0.471 0.000 0.835 322 R CB -0.921 29.235 30.300 -0.240 0.000 1.253 322 R HN 0.199 8.427 8.270 -0.070 0.000 0.516 323 K N -3.007 117.307 120.400 -0.144 0.000 2.469 323 K HA 0.474 4.770 4.320 -0.040 0.000 0.254 323 K C -2.529 174.154 176.600 0.138 0.000 0.939 323 K CA -4.039 52.244 56.287 -0.007 0.000 0.812 323 K CB 2.769 35.267 32.500 -0.003 0.000 1.301 323 K HN -0.219 8.192 8.250 -0.048 -0.190 0.433 324 P HA -0.001 4.624 4.420 0.144 -0.119 0.275 324 P C -0.779 176.557 177.300 0.060 0.000 1.227 324 P CA -0.526 62.637 63.100 0.105 0.000 0.781 324 P CB 0.402 32.143 31.700 0.068 0.000 0.906 325 L N 1.659 122.905 121.223 0.039 0.000 2.426 325 L HA -0.019 4.336 4.340 0.025 0.000 0.271 325 L C 0.361 177.242 176.870 0.018 0.000 1.169 325 L CA 0.303 55.155 54.840 0.019 0.000 0.836 325 L CB 0.242 42.295 42.059 -0.009 0.000 1.112 325 L HN 0.086 8.335 8.230 0.031 0.000 0.465 326 T N -1.479 113.086 114.554 0.019 0.000 2.810 326 T HA 0.154 4.514 4.350 0.017 0.000 0.277 326 T C 0.123 174.834 174.700 0.019 0.000 0.973 326 T CA -1.779 60.332 62.100 0.018 0.000 0.949 326 T CB 1.677 70.555 68.868 0.017 0.000 1.075 326 T HN -0.501 7.751 8.240 0.020 0.000 0.537 327 D N 0.539 120.951 120.400 0.019 0.000 2.106 327 D HA -0.406 4.248 4.640 0.023 0.000 0.191 327 D C 2.193 178.508 176.300 0.024 0.000 0.997 327 D CA 4.927 58.939 54.000 0.021 0.000 0.834 327 D CB -0.575 40.236 40.800 0.018 0.000 0.956 327 D HN 0.317 8.697 8.370 0.017 0.000 0.448 328 S N -1.680 114.033 115.700 0.021 0.000 2.359 328 S HA -0.314 4.168 4.470 0.020 0.000 0.223 328 S C 2.195 176.812 174.600 0.028 0.000 1.039 328 S CA 3.482 61.695 58.200 0.021 0.000 1.042 328 S CB -0.484 62.725 63.200 0.015 0.000 0.915 328 S HN 0.072 8.393 8.310 0.018 0.000 0.439 329 Q N 0.149 119.966 119.800 0.029 0.000 2.050 329 Q HA -0.317 4.046 4.340 0.039 0.000 0.202 329 Q C 2.284 178.320 176.000 0.060 0.000 0.980 329 Q CA 2.983 58.809 55.803 0.039 0.000 0.840 329 Q CB -0.081 28.674 28.738 0.029 0.000 0.898 329 Q HN -0.669 7.615 8.270 0.024 0.000 0.424 330 R N 0.291 120.819 120.500 0.046 0.000 2.080 330 R HA -0.389 3.981 4.340 0.051 0.000 0.236 330 R C 2.647 179.002 176.300 0.092 0.000 1.137 330 R CA 3.841 59.975 56.100 0.058 0.000 0.943 330 R CB -0.056 30.265 30.300 0.035 0.000 0.846 330 R HN 0.327 8.503 8.270 0.033 0.114 0.431 331 V N -0.658 119.295 119.914 0.066 0.000 2.469 331 V HA -0.559 3.601 4.120 0.066 0.000 0.251 331 V C 1.884 178.019 176.094 0.068 0.000 1.064 331 V CA 4.139 66.477 62.300 0.062 0.000 1.066 331 V CB -0.588 31.259 31.823 0.039 0.000 0.667 331 V HN 0.419 8.639 8.190 0.049 0.000 0.461 332 K N 0.389 120.829 120.400 0.067 0.000 1.969 332 K HA -0.321 4.008 4.320 0.015 0.000 0.216 332 K C 2.106 178.744 176.600 0.064 0.000 1.048 332 K CA 2.899 59.214 56.287 0.046 0.000 0.948 332 K CB -0.567 31.958 32.500 0.041 0.000 0.726 332 K HN -0.589 7.586 8.250 0.064 0.114 0.442 333 F N -0.548 119.382 119.950 -0.033 0.000 2.120 333 F HA -0.343 4.145 4.527 -0.065 0.000 0.300 333 F C 1.811 177.629 175.800 0.030 0.000 1.095 333 F CA 3.605 61.593 58.000 -0.020 0.000 1.249 333 F CB 0.149 39.145 39.000 -0.007 0.000 0.995 333 F HN -0.467 7.988 8.300 0.257 0.000 0.480 334 T N -0.161 114.572 114.554 0.300 0.000 2.720 334 T HA -0.420 4.089 4.350 0.265 0.000 0.268 334 T C 1.623 176.362 174.700 0.064 0.000 1.037 334 T CA 4.097 66.312 62.100 0.192 0.000 1.144 334 T CB -0.382 68.572 68.868 0.144 0.000 0.864 334 T HN -0.151 8.274 8.240 0.309 0.000 0.444 335 K N -1.328 119.092 120.400 0.033 0.000 2.097 335 K HA -0.156 4.171 4.320 0.012 0.000 0.206 335 K C 1.590 178.174 176.600 -0.026 0.000 1.049 335 K CA 1.568 57.856 56.287 0.002 0.000 0.933 335 K CB -0.090 32.408 32.500 -0.003 0.000 0.717 335 K HN -0.387 7.809 8.250 0.049 0.083 0.442 336 E N -2.184 117.969 120.200 -0.077 0.000 2.031 336 E HA -0.234 4.098 4.350 -0.030 0.000 0.193 336 E C 1.681 178.274 176.600 -0.012 0.000 0.994 336 E CA 1.911 58.272 56.400 -0.066 0.000 0.800 336 E CB 0.340 29.906 29.700 -0.223 0.000 0.752 336 E HN -0.676 7.537 8.360 -0.105 0.084 0.447 337 I N -3.459 117.068 120.570 -0.071 0.000 2.753 337 I HA -0.039 4.098 4.170 -0.055 0.000 0.122 337 I C -0.857 175.255 176.117 -0.010 0.000 1.411 337 I CA -0.054 61.221 61.300 -0.041 0.000 0.969 337 I CB 0.447 38.437 38.000 -0.016 0.000 1.597 337 I HN -0.429 7.680 8.210 -0.169 0.000 0.887 338 K N -1.141 119.263 120.400 0.008 0.000 6.228 338 K HA -0.347 3.979 4.320 0.010 0.000 0.581 338 K C -0.441 176.156 176.600 -0.006 0.000 1.437 338 K CA 0.915 57.206 56.287 0.006 0.000 1.549 338 K CB -1.073 31.433 32.500 0.010 0.000 1.807 338 K HN 0.072 8.336 8.250 0.022 0.000 0.358 339 G N 0.486 109.281 108.800 -0.008 0.000 2.349 339 G HA2 -0.401 3.552 3.960 -0.011 0.000 0.213 339 G HA3 -0.401 3.552 3.960 -0.013 0.000 0.213 339 G C -0.616 174.271 174.900 -0.021 0.000 1.044 339 G CA -0.184 44.908 45.100 -0.013 0.000 0.633 339 G HN 0.230 8.517 8.290 -0.005 0.000 0.506 340 L N 1.288 122.491 121.223 -0.033 0.000 2.503 340 L HA -0.252 4.054 4.340 -0.057 0.000 0.287 340 L C -0.912 175.934 176.870 -0.041 0.000 1.252 340 L CA 1.356 56.163 54.840 -0.057 0.000 0.835 340 L CB 0.367 42.365 42.059 -0.102 0.000 1.099 340 L HN -0.496 7.634 8.230 -0.031 0.082 0.516 341 K N 1.929 122.303 120.400 -0.044 0.000 2.264 341 K HA 0.218 4.531 4.320 -0.011 0.000 0.277 341 K C -1.237 175.347 176.600 -0.026 0.000 1.067 341 K CA -0.794 55.478 56.287 -0.025 0.000 0.900 341 K CB 0.518 33.005 32.500 -0.022 0.000 1.124 341 K HN -0.401 7.816 8.250 -0.055 0.000 0.469 342 I N 1.356 121.925 120.570 -0.000 0.000 2.460 342 I HA 0.758 5.057 4.170 -0.025 -0.144 0.298 342 I C -1.604 174.537 176.117 0.041 0.000 0.989 342 I CA -2.384 58.918 61.300 0.003 0.000 1.173 342 I CB 3.369 41.375 38.000 0.010 0.000 1.338 342 I HN 0.170 8.392 8.210 0.019 0.000 0.456 343 E N 3.131 123.343 120.200 0.019 0.000 2.221 343 E HA 0.631 5.078 4.350 0.095 -0.039 0.268 343 E C -0.862 175.771 176.600 0.056 0.000 0.933 343 E CA -2.721 53.704 56.400 0.041 0.000 0.809 343 E CB 2.514 32.192 29.700 -0.037 0.000 1.190 343 E HN -0.116 8.240 8.360 -0.007 0.000 0.406 344 I N -2.410 118.226 120.570 0.109 0.000 2.352 344 I HA 0.514 4.844 4.170 0.080 -0.112 0.290 344 I C -0.664 175.508 176.117 0.092 0.000 1.036 344 I CA -1.165 60.206 61.300 0.118 0.000 1.336 344 I CB 0.225 38.328 38.000 0.172 0.000 1.407 344 I HN -0.011 8.190 8.210 0.163 0.108 0.497 345 T N 5.667 120.273 114.554 0.086 0.000 3.078 345 T HA 0.446 4.744 4.350 -0.087 0.000 0.328 345 T C -1.055 173.662 174.700 0.029 0.000 0.987 345 T CA -1.175 60.919 62.100 -0.010 0.000 1.049 345 T CB 1.057 69.907 68.868 -0.030 0.000 1.011 345 T HN 0.577 8.717 8.240 0.099 0.160 0.463 346 H N 1.857 120.902 119.070 -0.041 0.000 2.526 346 H HA 0.190 4.715 4.556 -0.051 0.000 0.181 346 H C -0.595 174.739 175.328 0.009 0.000 0.885 346 H CA 1.043 57.059 56.048 -0.053 0.000 0.889 346 H CB -0.417 29.260 29.762 -0.141 0.000 1.050 346 H HN 0.019 7.969 8.280 -0.549 0.000 0.465 347 C N 2.419 121.305 119.300 -0.689 0.000 2.485 347 C HA 0.143 4.669 4.460 0.110 0.000 0.277 347 C C 0.446 175.378 174.990 -0.097 0.000 1.376 347 C CA 0.492 59.411 59.018 -0.165 0.000 1.759 347 C CB 0.147 27.796 27.740 -0.152 0.000 1.970 347 C HN -0.112 7.027 8.230 -1.818 0.000 0.509 348 G N 0.418 109.119 108.800 -0.164 0.000 2.225 348 G HA2 -0.310 3.598 3.960 -0.086 0.000 0.264 348 G HA3 -0.310 3.624 3.960 -0.043 0.000 0.264 348 G C -0.415 174.454 174.900 -0.052 0.000 1.060 348 G CA 0.522 45.575 45.100 -0.078 0.000 0.833 348 G HN 0.004 8.121 8.290 -0.289 0.000 0.498 349 Q N -2.490 117.272 119.800 -0.064 0.000 2.451 349 Q HA 0.183 4.513 4.340 -0.017 0.000 0.216 349 Q C 1.169 177.157 176.000 -0.019 0.000 0.746 349 Q CA 0.438 56.227 55.803 -0.023 0.000 0.940 349 Q CB 0.456 29.198 28.738 0.006 0.000 1.311 349 Q HN 0.102 8.304 8.270 -0.114 0.000 0.481 350 M N -0.865 118.719 119.600 -0.026 0.000 2.755 350 M HA 0.201 4.688 4.480 0.012 0.000 0.247 350 M C -0.179 176.109 176.300 -0.020 0.000 1.275 350 M CA 0.389 55.690 55.300 0.002 0.000 1.252 350 M CB 0.715 33.347 32.600 0.054 0.000 1.215 350 M HN -0.448 7.808 8.290 -0.057 0.000 0.527 351 R N -2.420 118.053 120.500 -0.046 0.000 1.052 351 R HA -0.391 4.159 4.340 -0.040 -0.233 0.427 351 R C -1.235 175.075 176.300 0.016 0.000 1.365 351 R CA 0.855 56.932 56.100 -0.039 0.000 1.346 351 R CB 0.129 30.379 30.300 -0.084 0.000 3.713 351 R HN -0.113 8.106 8.270 -0.085 0.000 0.503 352 R N 0.186 120.716 120.500 0.050 0.000 3.014 352 R HA 0.148 4.488 4.340 -0.000 0.000 0.262 352 R C -2.434 173.890 176.300 0.039 0.000 1.066 352 R CA -1.046 55.096 56.100 0.069 0.000 0.939 352 R CB 3.884 34.336 30.300 0.254 0.000 1.372 352 R HN 0.067 8.367 8.270 0.050 0.000 0.431 353 K N 0.031 120.381 120.400 -0.082 0.000 2.468 353 K HA 0.174 4.498 4.320 0.007 0.000 0.252 353 K C -1.742 174.620 176.600 -0.398 0.000 0.932 353 K CA -0.767 55.444 56.287 -0.126 0.000 0.794 353 K CB 2.565 34.963 32.500 -0.170 0.000 1.241 353 K HN 0.043 8.159 8.250 -0.224 0.000 0.428 354 Y N 1.587 121.870 120.300 -0.029 0.000 2.670 354 Y HA 0.073 4.610 4.550 -0.022 0.000 0.334 354 Y C -2.343 173.537 175.900 -0.033 0.000 1.185 354 Y CA -1.060 57.024 58.100 -0.027 0.000 1.053 354 Y CB 4.882 43.325 38.460 -0.027 0.000 1.298 354 Y HN 0.861 9.109 8.280 0.122 0.105 0.459 355 R N 0.496 121.076 120.500 0.133 0.000 2.643 355 R HA 0.258 4.616 4.340 0.031 0.000 0.272 355 R C -1.216 175.109 176.300 0.043 0.000 0.995 355 R CA -0.854 55.277 56.100 0.052 0.000 1.032 355 R CB 2.585 32.899 30.300 0.023 0.000 1.126 355 R HN 0.098 8.476 8.270 0.180 0.000 0.505 356 V N -0.365 119.559 119.914 0.016 0.000 3.133 356 V HA -0.259 3.866 4.120 0.008 0.000 0.305 356 V C -0.916 175.176 176.094 -0.003 0.000 1.084 356 V CA 1.500 63.806 62.300 0.009 0.000 1.089 356 V CB 0.690 32.521 31.823 0.013 0.000 1.073 356 V HN -0.152 8.042 8.190 0.007 0.000 0.477 357 C N 1.133 120.426 119.300 -0.010 0.000 3.774 357 C HA 0.011 4.460 4.460 -0.018 0.000 0.575 357 C C -1.070 173.917 174.990 -0.004 0.000 1.308 357 C CA -0.386 58.619 59.018 -0.021 0.000 2.576 357 C CB 2.110 29.819 27.740 -0.052 0.000 3.741 357 C HN 0.545 8.771 8.230 -0.007 0.000 0.502 358 N N -3.450 115.253 118.700 0.005 0.000 3.395 358 N HA 0.098 4.865 4.740 0.045 0.000 0.293 358 N C -3.094 172.444 175.510 0.047 0.000 1.489 358 N CA 0.361 53.430 53.050 0.032 0.000 0.871 358 N CB 2.754 41.257 38.487 0.026 0.000 1.649 358 N HN -0.537 7.838 8.380 -0.009 0.000 0.501 359 V N -1.493 118.459 119.914 0.064 0.000 2.709 359 V HA 0.386 4.643 4.120 0.047 -0.109 0.308 359 V C -0.967 175.164 176.094 0.063 0.000 1.062 359 V CA -1.360 60.977 62.300 0.062 0.000 0.901 359 V CB 3.584 35.459 31.823 0.087 0.000 1.003 359 V HN 0.230 8.458 8.190 0.064 0.000 0.425 360 T N 2.477 117.073 114.554 0.070 0.000 2.909 360 T HA 0.327 4.738 4.350 0.101 0.000 0.289 360 T C 1.042 175.765 174.700 0.039 0.000 1.005 360 T CA -1.501 60.652 62.100 0.089 0.000 1.084 360 T CB 2.195 71.156 68.868 0.156 0.000 0.975 360 T HN 0.536 8.704 8.240 0.057 0.106 0.509 361 R N 1.844 122.364 120.500 0.033 0.000 2.140 361 R HA -0.115 4.230 4.340 0.008 0.000 0.213 361 R C 0.670 176.973 176.300 0.004 0.000 1.059 361 R CA 1.795 57.904 56.100 0.014 0.000 1.000 361 R CB 0.204 30.515 30.300 0.018 0.000 0.910 361 R HN 0.463 8.759 8.270 0.042 0.000 0.455 362 R N 0.183 120.686 120.500 0.003 0.000 2.756 362 R HA 0.003 4.339 4.340 -0.006 0.000 0.264 362 R C -1.366 174.925 176.300 -0.015 0.000 1.026 362 R CA -0.366 55.729 56.100 -0.008 0.000 1.121 362 R CB -0.976 29.311 30.300 -0.021 0.000 0.999 362 R HN -0.275 8.001 8.270 0.011 0.000 0.449 363 P HA 0.458 5.086 4.420 -0.044 -0.235 0.277 363 P C 0.147 177.427 177.300 -0.033 0.000 1.240 363 P CA -0.845 62.239 63.100 -0.028 0.000 0.798 363 P CB 1.117 32.813 31.700 -0.006 0.000 0.979 364 A N 3.061 125.847 122.820 -0.057 0.000 1.917 364 A HA -0.365 3.927 4.320 -0.046 0.000 0.219 364 A C 1.492 179.069 177.584 -0.012 0.000 1.182 364 A CA 3.176 55.183 52.037 -0.049 0.000 0.633 364 A CB -0.382 18.568 19.000 -0.083 0.000 0.819 364 A HN -0.061 8.037 8.150 -0.086 0.000 0.448 365 Q N -4.706 115.091 119.800 -0.004 0.000 2.290 365 Q HA -0.353 4.010 4.340 0.038 0.000 0.211 365 Q C 0.266 176.286 176.000 0.033 0.000 0.991 365 Q CA 2.044 57.862 55.803 0.025 0.000 0.893 365 Q CB -0.627 28.125 28.738 0.024 0.000 0.913 365 Q HN 0.175 8.433 8.270 -0.020 0.000 0.428 366 M N -1.694 117.916 119.600 0.016 0.000 3.101 366 M HA 0.211 4.706 4.480 0.025 0.000 0.307 366 M C -1.196 175.100 176.300 -0.006 0.000 1.315 366 M CA -0.814 54.493 55.300 0.012 0.000 0.734 366 M CB 0.976 33.576 32.600 0.001 0.000 1.392 366 M HN -0.559 7.572 8.290 0.003 0.161 0.496 367 Q N 2.370 122.176 119.800 0.010 0.000 2.655 367 Q HA 0.251 4.536 4.340 -0.091 0.000 0.228 367 Q C -0.929 175.078 176.000 0.012 0.000 1.186 367 Q CA -2.040 53.741 55.803 -0.036 0.000 1.004 367 Q CB -0.192 28.529 28.738 -0.028 0.000 1.242 367 Q HN -0.077 8.217 8.270 0.041 0.000 0.558 368 S N 4.496 120.163 115.700 -0.056 0.000 2.525 368 S HA 0.234 4.910 4.470 0.039 -0.183 0.285 368 S C -0.458 174.071 174.600 -0.118 0.000 1.283 368 S CA 0.691 58.861 58.200 -0.050 0.000 1.072 368 S CB 0.275 63.402 63.200 -0.123 0.000 0.867 368 S HN -0.180 8.075 8.310 -0.090 0.000 0.492 369 F N -0.225 119.570 119.950 -0.258 0.000 2.675 369 F HA 0.585 4.874 4.527 -0.396 0.000 0.324 369 F C -3.206 172.543 175.800 -0.085 0.000 1.106 369 F CA -3.480 54.389 58.000 -0.219 0.000 0.970 369 F CB 0.363 39.352 39.000 -0.020 0.000 1.385 369 F HN 0.671 8.811 8.300 -0.082 0.110 0.489 370 P HA 0.181 4.545 4.420 -0.269 -0.105 0.274 370 P C -1.832 175.362 177.300 -0.177 0.000 1.504 370 P CA -0.669 62.340 63.100 -0.150 0.000 1.011 370 P CB -0.562 31.185 31.700 0.079 0.000 1.366 371 L N 5.755 126.675 121.223 -0.505 0.000 2.278 371 L HA 0.191 4.544 4.340 0.021 0.000 0.287 371 L C -1.618 175.175 176.870 -0.129 0.000 1.072 371 L CA -1.089 53.589 54.840 -0.270 0.000 0.819 371 L CB 1.271 42.999 42.059 -0.552 0.000 1.176 371 L HN -0.059 7.755 8.230 -0.694 0.000 0.435 372 Q N 5.584 125.376 119.800 -0.013 0.000 2.267 372 Q HA 0.106 4.429 4.340 -0.030 0.000 0.255 372 Q C -0.994 175.009 176.000 0.004 0.000 0.923 372 Q CA -0.230 55.571 55.803 -0.004 0.000 0.925 372 Q CB 0.994 29.753 28.738 0.035 0.000 1.195 372 Q HN 0.350 8.650 8.270 0.050 0.000 0.417 373 L N 4.415 125.632 121.223 -0.010 0.000 2.287 373 L HA 0.207 4.559 4.340 0.019 0.000 0.287 373 L C 0.440 177.319 176.870 0.014 0.000 1.022 373 L CA -1.452 53.391 54.840 0.004 0.000 0.814 373 L CB 0.452 42.501 42.059 -0.016 0.000 1.217 373 L HN 0.158 8.375 8.230 -0.022 0.000 0.420 374 E N 5.264 125.481 120.200 0.028 0.000 2.333 374 E HA -0.375 3.990 4.350 0.026 0.000 0.198 374 E C 0.765 177.376 176.600 0.017 0.000 1.007 374 E CA 2.315 58.731 56.400 0.026 0.000 0.845 374 E CB -0.449 29.272 29.700 0.035 0.000 0.766 374 E HN 0.687 9.070 8.360 0.038 0.000 0.507 375 N N -3.133 115.575 118.700 0.014 0.000 2.334 375 N HA -0.188 4.558 4.740 0.010 0.000 0.187 375 N C 0.408 175.921 175.510 0.004 0.000 1.016 375 N CA 0.826 53.881 53.050 0.008 0.000 0.879 375 N CB 0.199 38.689 38.487 0.005 0.000 0.965 375 N HN -0.148 8.182 8.380 0.015 0.060 0.438 376 G N -1.751 107.051 108.800 0.003 0.000 2.245 376 G HA2 -0.208 3.754 3.960 0.003 0.000 0.116 376 G HA3 -0.208 3.752 3.960 0.000 0.000 0.116 376 G C -1.723 173.174 174.900 -0.005 0.000 1.054 376 G CA -0.213 44.887 45.100 0.001 0.000 0.728 376 G HN -0.415 7.831 8.290 0.004 0.047 0.483 377 Q N -3.046 116.750 119.800 -0.007 0.000 2.736 377 Q HA 0.210 4.542 4.340 -0.014 0.000 0.273 377 Q C -2.390 173.596 176.000 -0.023 0.000 0.948 377 Q CA -1.169 54.625 55.803 -0.016 0.000 0.854 377 Q CB 1.475 30.201 28.738 -0.020 0.000 1.569 377 Q HN -0.207 8.061 8.270 -0.004 0.000 0.405 378 T N 2.947 117.484 114.554 -0.029 0.000 2.907 378 T HA 0.004 4.331 4.350 -0.039 0.000 0.284 378 T C -0.964 173.690 174.700 -0.076 0.000 1.004 378 T CA -0.396 61.679 62.100 -0.043 0.000 1.063 378 T CB 0.771 69.622 68.868 -0.029 0.000 0.992 378 T HN 0.156 8.380 8.240 -0.026 0.000 0.483 379 V N 3.327 123.170 119.914 -0.118 0.000 3.126 379 V HA 0.314 4.352 4.120 -0.137 0.000 0.314 379 V C -1.818 174.121 176.094 -0.259 0.000 1.138 379 V CA -2.321 59.876 62.300 -0.171 0.000 1.034 379 V CB 4.240 35.952 31.823 -0.186 0.000 1.075 379 V HN 0.671 8.683 8.190 -0.120 0.106 0.442 380 E N 2.443 122.470 120.200 -0.289 0.000 2.207 380 E HA 0.346 4.567 4.350 -0.464 -0.150 0.250 380 E C -1.548 174.768 176.600 -0.473 0.000 0.890 380 E CA -1.380 54.792 56.400 -0.380 0.000 0.749 380 E CB 1.650 31.207 29.700 -0.239 0.000 1.193 380 E HN 0.237 8.454 8.360 -0.238 0.000 0.423 381 C N 6.038 124.855 119.300 -0.805 0.000 2.604 381 C HA 0.503 4.712 4.460 -0.418 0.000 0.416 381 C C -1.685 173.061 174.990 -0.407 0.000 1.566 381 C CA -2.297 56.321 59.018 -0.666 0.000 1.812 381 C CB 2.846 30.026 27.740 -0.934 0.000 2.028 381 C HN 0.287 7.805 8.230 -1.187 0.000 0.489 382 T N 2.154 116.739 114.554 0.052 0.000 2.876 382 T HA 0.227 4.916 4.350 0.332 -0.140 0.289 382 T C -1.258 173.752 174.700 0.516 0.000 1.014 382 T CA -0.717 61.567 62.100 0.306 0.000 0.986 382 T CB 1.302 70.249 68.868 0.131 0.000 1.021 382 T HN -0.120 8.134 8.240 0.024 0.000 0.458 383 V N 3.568 123.711 119.914 0.380 0.000 2.785 383 V HA -0.004 4.408 4.120 0.486 0.000 0.300 383 V C 0.023 176.238 176.094 0.202 0.000 1.062 383 V CA -1.136 61.317 62.300 0.255 0.000 1.029 383 V CB 0.759 32.551 31.823 -0.052 0.000 1.024 383 V HN 0.681 8.921 8.190 0.325 0.145 0.477 384 A N 0.364 123.320 122.820 0.227 0.000 2.969 384 A HA -0.328 4.039 4.320 0.078 0.000 0.252 384 A C -0.889 176.798 177.584 0.173 0.000 1.377 384 A CA 1.866 53.978 52.037 0.124 0.000 0.859 384 A CB -1.468 17.555 19.000 0.038 0.000 1.077 384 A HN 0.694 9.080 8.150 0.395 0.000 0.671 385 K N -3.942 116.619 120.400 0.269 0.000 2.948 385 K HA 0.124 4.539 4.320 0.158 0.000 0.182 385 K C 0.554 177.308 176.600 0.256 0.000 1.750 385 K CA 1.338 57.753 56.287 0.213 0.000 1.390 385 K CB 1.092 33.699 32.500 0.178 0.000 1.986 385 K HN -0.286 8.175 8.250 0.402 0.031 0.628 386 Y N 1.975 122.365 120.300 0.150 0.000 2.163 386 Y HA -0.386 4.190 4.550 0.044 0.000 0.288 386 Y C 1.431 177.354 175.900 0.037 0.000 1.136 386 Y CA 3.672 61.795 58.100 0.039 0.000 1.147 386 Y CB 0.145 38.583 38.460 -0.037 0.000 0.987 386 Y HN -0.691 7.863 8.280 0.456 0.000 0.509 387 F N -2.463 117.569 119.950 0.136 0.000 2.192 387 F HA -0.377 4.295 4.527 0.241 0.000 0.301 387 F C 2.665 178.520 175.800 0.092 0.000 1.079 387 F CA 4.104 62.162 58.000 0.097 0.000 1.303 387 F CB -0.791 38.194 39.000 -0.025 0.000 1.024 387 F HN 0.041 8.574 8.300 0.388 0.000 0.494 388 L N -2.597 118.762 121.223 0.228 0.000 2.201 388 L HA -0.335 4.261 4.340 0.140 -0.172 0.212 388 L C 1.544 178.445 176.870 0.051 0.000 1.105 388 L CA 2.465 57.383 54.840 0.130 0.000 0.775 388 L CB -0.433 41.693 42.059 0.111 0.000 0.913 388 L HN -0.304 7.966 8.230 0.263 0.117 0.440 389 D N -1.219 119.170 120.400 -0.019 0.000 2.269 389 D HA -0.074 4.542 4.640 -0.039 0.000 0.220 389 D C 1.481 177.689 176.300 -0.154 0.000 0.962 389 D CA 2.661 56.610 54.000 -0.085 0.000 0.884 389 D CB 0.553 41.284 40.800 -0.114 0.000 1.023 389 D HN -0.128 8.063 8.370 -0.032 0.160 0.484 390 K N -1.579 118.654 120.400 -0.278 0.000 2.078 390 K HA -0.037 4.104 4.320 -0.298 0.000 0.203 390 K C 1.239 177.654 176.600 -0.309 0.000 1.043 390 K CA 1.319 57.394 56.287 -0.353 0.000 0.960 390 K CB 1.182 33.338 32.500 -0.575 0.000 0.761 390 K HN -0.327 7.694 8.250 -0.381 0.000 0.448 391 Y N -4.608 115.639 120.300 -0.089 0.000 2.490 391 Y HA -0.135 4.443 4.550 0.047 0.000 0.281 391 Y C 0.120 176.058 175.900 0.063 0.000 1.174 391 Y CA 0.560 58.694 58.100 0.056 0.000 1.295 391 Y CB 0.129 38.727 38.460 0.229 0.000 1.062 391 Y HN -0.891 7.492 8.280 0.296 0.074 0.522 392 R N -5.224 115.362 120.500 0.142 0.000 3.847 392 R HA -0.464 4.128 4.340 0.070 -0.210 0.304 392 R C -1.091 175.290 176.300 0.135 0.000 1.203 392 R CA 0.992 57.152 56.100 0.099 0.000 0.835 392 R CB -2.136 28.198 30.300 0.056 0.000 1.253 392 R HN -0.281 7.976 8.270 0.088 0.067 0.516 393 M N -0.345 119.379 119.600 0.207 0.000 2.143 393 M HA 0.008 4.566 4.480 0.129 0.000 0.348 393 M C 0.349 176.715 176.300 0.111 0.000 1.375 393 M CA -0.738 54.659 55.300 0.161 0.000 1.124 393 M CB -0.459 32.258 32.600 0.196 0.000 1.669 393 M HN -0.290 8.027 8.290 0.290 0.147 0.469 394 K N 5.707 126.147 120.400 0.066 0.000 2.505 394 K HA -0.011 4.341 4.320 0.053 0.000 0.192 394 K C 0.773 177.381 176.600 0.013 0.000 1.025 394 K CA -0.418 55.892 56.287 0.039 0.000 1.086 394 K CB 0.029 32.539 32.500 0.018 0.000 0.840 394 K HN 0.615 8.902 8.250 0.061 0.000 0.514 395 L N -2.864 118.368 121.223 0.014 0.000 3.449 395 L HA -0.488 3.851 4.340 -0.001 0.000 0.077 395 L C 0.524 177.387 176.870 -0.013 0.000 4.433 395 L CA 2.805 57.647 54.840 0.004 0.000 0.491 395 L CB -1.244 40.807 42.059 -0.013 0.000 3.547 395 L HN 0.072 8.224 8.230 0.028 0.095 0.760 396 R N -5.010 115.414 120.500 -0.127 0.000 3.994 396 R HA -0.437 3.745 4.340 -0.263 0.000 0.403 396 R C -2.209 173.639 176.300 -0.754 0.000 1.126 396 R CA 1.388 57.251 56.100 -0.395 0.000 1.143 396 R CB -0.822 29.194 30.300 -0.474 0.000 1.695 396 R HN 0.287 8.460 8.270 -0.072 0.054 0.555 397 Y N -7.244 113.026 120.300 -0.050 0.000 2.685 397 Y HA 0.318 4.754 4.550 -0.190 0.000 0.284 397 Y C -1.953 173.711 175.900 -0.394 0.000 0.944 397 Y CA -2.404 55.564 58.100 -0.221 0.000 1.107 397 Y CB -0.305 38.045 38.460 -0.183 0.000 1.188 397 Y HN 0.011 8.192 8.280 -0.044 0.073 0.635 398 P HA -0.097 4.262 4.420 -0.101 0.000 0.213 398 P C 0.558 177.735 177.300 -0.205 0.000 1.169 398 P CA 1.482 64.509 63.100 -0.123 0.000 0.885 398 P CB 0.405 32.105 31.700 0.001 0.000 0.779 399 H N -3.332 115.742 119.070 0.007 0.000 2.400 399 H HA -0.292 4.351 4.556 -0.000 -0.087 0.295 399 H C 1.419 176.750 175.328 0.006 0.000 1.118 399 H CA 2.197 58.247 56.048 0.004 0.000 1.256 399 H CB -1.111 28.651 29.762 0.000 0.000 1.365 399 H HN 0.215 8.592 8.280 0.161 0.000 0.502 400 L N 1.024 121.937 121.223 -0.518 0.000 2.470 400 L HA 0.036 4.341 4.340 -0.057 0.000 0.243 400 L C -1.138 175.640 176.870 -0.154 0.000 1.227 400 L CA -0.780 53.926 54.840 -0.223 0.000 0.824 400 L CB -0.421 41.460 42.059 -0.297 0.000 1.175 400 L HN -0.362 7.053 8.230 -1.322 0.022 0.503 401 P HA 0.318 4.871 4.420 -0.063 -0.171 0.323 401 P C -0.972 176.259 177.300 -0.115 0.000 1.309 401 P CA -0.872 62.171 63.100 -0.096 0.000 0.739 401 P CB 1.009 32.658 31.700 -0.086 0.000 1.454 402 C N -4.175 115.081 119.300 -0.074 0.000 3.154 402 C HA 0.192 4.581 4.460 -0.118 0.000 0.312 402 C C -1.513 173.448 174.990 -0.048 0.000 1.349 402 C CA -1.590 57.388 59.018 -0.068 0.000 1.518 402 C CB 4.157 31.897 27.740 -0.000 0.000 1.934 402 C HN -0.343 7.862 8.230 -0.041 0.000 0.462 403 L N 0.277 121.464 121.223 -0.060 0.000 2.344 403 L HA 0.407 4.743 4.340 -0.008 0.000 0.272 403 L C -1.909 174.915 176.870 -0.077 0.000 1.035 403 L CA -1.069 53.747 54.840 -0.040 0.000 0.807 403 L CB 2.822 44.855 42.059 -0.043 0.000 1.237 403 L HN 0.745 8.925 8.230 -0.084 0.000 0.442 404 Q N 2.934 122.682 119.800 -0.088 0.000 2.333 404 Q HA 0.324 4.418 4.340 -0.409 0.000 0.268 404 Q C -2.015 173.887 176.000 -0.164 0.000 1.007 404 Q CA -1.247 54.424 55.803 -0.220 0.000 0.810 404 Q CB 2.293 30.939 28.738 -0.153 0.000 1.264 404 Q HN 0.596 8.849 8.270 -0.028 0.000 0.452 405 V N 2.171 121.958 119.914 -0.211 0.000 2.760 405 V HA 0.667 4.812 4.120 -0.070 -0.067 0.309 405 V C -2.262 173.758 176.094 -0.124 0.000 1.077 405 V CA -3.408 58.822 62.300 -0.118 0.000 0.910 405 V CB 2.832 34.603 31.823 -0.087 0.000 1.008 405 V HN -0.060 7.941 8.190 -0.314 0.000 0.424 406 G N 2.464 111.231 108.800 -0.054 0.000 2.711 406 G HA2 0.336 4.285 3.960 -0.019 0.000 0.288 406 G HA3 0.336 4.230 3.960 -0.110 0.000 0.288 406 G C -0.964 173.958 174.900 0.037 0.000 1.451 406 G CA -0.178 44.900 45.100 -0.036 0.000 1.186 406 G HN -0.512 7.759 8.290 -0.031 0.000 0.560 407 Q N 2.036 121.915 119.800 0.131 0.000 1.956 407 Q HA -0.398 3.994 4.340 0.087 0.000 0.208 407 Q C 1.000 177.018 176.000 0.030 0.000 0.998 407 Q CA 3.369 59.230 55.803 0.096 0.000 0.855 407 Q CB 0.199 29.009 28.738 0.120 0.000 0.928 407 Q HN 0.313 8.703 8.270 0.200 0.000 0.418 408 E N -5.861 114.358 120.200 0.033 0.000 2.475 408 E HA -0.018 4.324 4.350 -0.013 0.000 0.205 408 E C 0.032 176.627 176.600 -0.009 0.000 0.822 408 E CA 0.499 56.908 56.400 0.015 0.000 1.240 408 E CB 1.261 30.992 29.700 0.053 0.000 1.222 408 E HN -0.094 8.301 8.360 0.060 0.000 0.581 409 H N -0.247 118.792 119.070 -0.052 0.000 3.064 409 H HA 0.215 4.688 4.556 -0.138 0.000 0.232 409 H C -1.754 173.490 175.328 -0.140 0.000 1.308 409 H CA -0.141 55.846 56.048 -0.101 0.000 1.010 409 H CB 1.018 30.747 29.762 -0.056 0.000 2.408 409 H HN -0.258 8.083 8.280 0.101 0.000 0.599 410 K N -1.296 119.081 120.400 -0.039 0.000 2.399 410 K HA 0.196 4.544 4.320 0.047 0.000 0.247 410 K C -0.590 175.914 176.600 -0.160 0.000 1.036 410 K CA -0.692 55.580 56.287 -0.024 0.000 0.977 410 K CB 1.350 33.869 32.500 0.031 0.000 1.272 410 K HN -0.422 7.798 8.250 -0.050 0.000 0.501 411 H N -0.365 118.721 119.070 0.028 0.000 2.946 411 H HA 0.247 4.702 4.556 -0.169 0.000 0.217 411 H C -1.236 174.060 175.328 -0.054 0.000 1.393 411 H CA -0.619 55.418 56.048 -0.018 0.000 1.306 411 H CB 0.750 30.639 29.762 0.212 0.000 2.062 411 H HN 0.332 8.692 8.280 0.133 0.000 0.520 412 T N 5.125 119.627 114.554 -0.086 0.000 2.723 412 T HA 0.199 4.597 4.350 0.080 0.000 0.297 412 T C -1.568 172.963 174.700 -0.281 0.000 0.925 412 T CA 0.941 62.972 62.100 -0.116 0.000 1.030 412 T CB 0.468 69.166 68.868 -0.282 0.000 0.905 412 T HN -0.405 7.752 8.240 -0.140 0.000 0.502 413 Y N 7.388 127.617 120.300 -0.118 0.000 2.454 413 Y HA 0.301 4.965 4.550 -0.092 -0.169 0.345 413 Y C -0.474 175.265 175.900 -0.268 0.000 0.970 413 Y CA -0.809 57.201 58.100 -0.151 0.000 1.204 413 Y CB 0.359 38.757 38.460 -0.103 0.000 1.122 413 Y HN 0.318 8.752 8.280 0.256 0.000 0.514 414 L N 3.473 124.606 121.223 -0.150 0.000 2.352 414 L HA 0.628 4.766 4.340 -0.337 0.000 0.269 414 L C -1.984 174.761 176.870 -0.208 0.000 1.034 414 L CA -3.562 51.134 54.840 -0.239 0.000 0.806 414 L CB 1.371 43.298 42.059 -0.220 0.000 1.244 414 L HN 0.096 8.239 8.230 -0.146 0.000 0.447 415 P HA 0.336 4.645 4.420 -0.184 0.000 0.328 415 P C 1.003 178.175 177.300 -0.214 0.000 1.305 415 P CA -1.678 61.285 63.100 -0.227 0.000 0.745 415 P CB 1.167 32.710 31.700 -0.261 0.000 1.462 416 L N -1.427 119.657 121.223 -0.231 0.000 1.948 416 L HA -0.247 3.931 4.340 -0.270 0.000 0.212 416 L C 1.342 178.067 176.870 -0.242 0.000 1.074 416 L CA 2.360 57.026 54.840 -0.291 0.000 0.753 416 L CB -1.097 40.674 42.059 -0.480 0.000 0.888 416 L HN 0.364 8.473 8.230 -0.202 0.000 0.432 417 E N -4.002 116.048 120.200 -0.250 0.000 2.901 417 E HA -0.370 3.897 4.350 -0.139 0.000 0.284 417 E C 1.180 177.706 176.600 -0.123 0.000 1.473 417 E CA 1.249 57.557 56.400 -0.153 0.000 1.292 417 E CB 0.588 30.231 29.700 -0.095 0.000 1.013 417 E HN -0.592 7.598 8.360 -0.283 0.000 0.654 418 V N -5.242 114.638 119.914 -0.056 0.000 0.588 418 V HA -0.522 3.776 4.120 0.108 -0.113 0.092 418 V C 0.625 176.703 176.094 -0.027 0.000 1.830 418 V CA 2.962 65.252 62.300 -0.018 0.000 3.401 418 V CB -1.730 29.974 31.823 -0.197 0.000 0.689 418 V HN -0.007 8.170 8.190 -0.022 0.000 0.712 419 C N 5.468 124.724 119.300 -0.072 0.000 2.551 419 C HA -0.267 4.275 4.460 -0.022 -0.096 0.369 419 C C -0.851 174.127 174.990 -0.021 0.000 1.154 419 C CA -0.082 58.911 59.018 -0.040 0.000 1.456 419 C CB -2.249 25.458 27.740 -0.055 0.000 2.037 419 C HN 0.160 8.274 8.230 -0.118 0.045 0.547 420 N N 7.990 126.680 118.700 -0.016 0.000 2.434 420 N HA 0.139 4.866 4.740 -0.022 0.000 0.266 420 N C -1.159 174.326 175.510 -0.042 0.000 1.223 420 N CA 0.648 53.683 53.050 -0.025 0.000 0.972 420 N CB 2.516 40.987 38.487 -0.027 0.000 1.207 420 N HN 0.509 8.781 8.380 -0.007 0.104 0.525 421 I N -1.059 119.463 120.570 -0.080 0.000 2.566 421 I HA 0.015 4.106 4.170 -0.132 0.000 0.303 421 I C -1.925 174.127 176.117 -0.108 0.000 0.983 421 I CA -1.686 59.524 61.300 -0.149 0.000 1.235 421 I CB 0.659 38.466 38.000 -0.322 0.000 1.386 421 I HN -0.330 7.837 8.210 -0.073 0.000 0.494 422 V N 1.711 121.565 119.914 -0.101 0.000 2.711 422 V HA 0.218 4.323 4.120 -0.024 0.000 0.304 422 V C -1.966 174.098 176.094 -0.050 0.000 1.097 422 V CA -1.159 61.114 62.300 -0.044 0.000 0.906 422 V CB 2.516 34.332 31.823 -0.012 0.000 1.015 422 V HN 0.044 8.160 8.190 -0.123 0.000 0.427 423 A N 4.756 127.558 122.820 -0.029 0.000 2.716 423 A HA 0.129 4.440 4.320 -0.015 0.000 0.206 423 A C -1.405 176.178 177.584 -0.002 0.000 1.811 423 A CA 0.501 52.523 52.037 -0.026 0.000 1.537 423 A CB 0.303 19.262 19.000 -0.067 0.000 0.975 423 A HN 0.289 8.434 8.150 -0.008 0.000 0.698 424 G N -1.242 107.577 108.800 0.031 0.000 3.157 424 G HA2 0.140 4.116 3.960 0.027 0.000 0.206 424 G HA3 0.140 4.291 3.960 0.084 -0.141 0.206 424 G C -0.664 174.267 174.900 0.051 0.000 1.903 424 G CA -0.273 44.857 45.100 0.050 0.000 0.771 424 G HN -0.447 7.871 8.290 0.047 0.000 0.750 425 Q N 1.901 121.757 119.800 0.094 0.000 2.901 425 Q HA 0.109 4.452 4.340 0.005 0.000 0.265 425 Q C -0.839 175.223 176.000 0.103 0.000 1.263 425 Q CA -1.196 54.636 55.803 0.048 0.000 1.088 425 Q CB -0.137 28.559 28.738 -0.070 0.000 1.339 425 Q HN -0.394 7.879 8.270 0.175 0.102 0.546 426 R N 1.678 122.229 120.500 0.085 0.000 2.457 426 R HA 0.087 4.630 4.340 0.152 -0.112 0.284 426 R C -0.537 175.805 176.300 0.070 0.000 1.024 426 R CA -0.796 55.367 56.100 0.106 0.000 1.025 426 R CB 1.404 31.760 30.300 0.093 0.000 1.063 426 R HN -0.268 7.999 8.270 0.060 0.040 0.493 427 C N 5.711 125.061 119.300 0.082 0.000 3.078 427 C HA 0.291 4.773 4.460 0.036 0.000 0.320 427 C C -1.328 173.697 174.990 0.058 0.000 1.039 427 C CA -1.070 57.979 59.018 0.053 0.000 1.386 427 C CB 0.161 27.925 27.740 0.040 0.000 1.836 427 C HN 0.685 8.868 8.230 0.120 0.118 0.514 428 I N -0.597 119.999 120.570 0.043 0.000 3.709 428 I HA 0.296 4.494 4.170 0.047 0.000 0.274 428 I C -1.577 174.550 176.117 0.017 0.000 1.240 428 I CA -2.011 59.309 61.300 0.034 0.000 1.076 428 I CB 2.082 40.095 38.000 0.022 0.000 1.389 428 I HN -0.344 7.886 8.210 0.033 0.000 0.529 429 K N 0.797 121.202 120.400 0.008 0.000 2.316 429 K HA 0.082 4.405 4.320 0.006 0.000 0.267 429 K C -0.479 176.118 176.600 -0.005 0.000 1.025 429 K CA -0.202 56.087 56.287 0.003 0.000 0.896 429 K CB 0.371 32.873 32.500 0.003 0.000 1.124 429 K HN 0.215 8.468 8.250 0.005 0.000 0.451 430 K N 3.679 124.076 120.400 -0.004 0.000 2.520 430 K HA 0.167 4.479 4.320 -0.014 0.000 0.205 430 K C -0.389 176.208 176.600 -0.005 0.000 1.035 430 K CA 0.459 56.742 56.287 -0.008 0.000 1.188 430 K CB 0.351 32.848 32.500 -0.006 0.000 0.894 430 K HN 0.488 8.738 8.250 -0.000 0.000 0.497 431 L N -2.354 118.868 121.223 -0.002 0.000 2.816 431 L HA 0.425 4.766 4.340 0.001 0.000 0.262 431 L C -1.136 175.735 176.870 0.002 0.000 1.106 431 L CA -0.216 54.625 54.840 0.001 0.000 0.973 431 L CB 3.081 45.142 42.059 0.004 0.000 1.570 431 L HN -0.272 7.858 8.230 -0.002 0.098 0.379 432 T N -2.065 112.492 114.554 0.005 0.000 2.663 432 T HA 0.153 4.506 4.350 0.005 0.000 0.302 432 T C -2.001 172.704 174.700 0.008 0.000 1.523 432 T CA -0.360 61.743 62.100 0.005 0.000 1.011 432 T CB 0.697 69.567 68.868 0.004 0.000 1.841 432 T HN -0.106 8.138 8.240 0.006 0.000 0.462 433 D N 1.170 121.575 120.400 0.008 0.000 2.619 433 D HA 0.294 4.940 4.640 0.011 0.000 0.241 433 D C -1.104 175.202 176.300 0.011 0.000 1.087 433 D CA 0.196 54.201 54.000 0.009 0.000 0.851 433 D CB 1.380 42.185 40.800 0.008 0.000 1.474 433 D HN 0.004 8.378 8.370 0.007 0.000 0.478 434 M N 2.343 121.951 119.600 0.013 0.000 2.952 434 M HA 0.157 4.644 4.480 0.012 0.000 0.259 434 M C -1.794 174.515 176.300 0.015 0.000 1.306 434 M CA -0.251 55.058 55.300 0.014 0.000 0.626 434 M CB 0.825 33.436 32.600 0.018 0.000 1.423 434 M HN 0.230 8.529 8.290 0.014 0.000 0.459 435 Q N 0.960 120.768 119.800 0.012 0.000 2.341 435 Q HA 0.319 4.667 4.340 0.013 0.000 0.268 435 Q C -0.716 175.290 176.000 0.010 0.000 1.013 435 Q CA -0.451 55.359 55.803 0.011 0.000 0.798 435 Q CB 1.794 30.538 28.738 0.009 0.000 1.253 435 Q HN -0.137 8.140 8.270 0.011 0.000 0.457 436 T N 5.796 120.357 114.554 0.010 0.000 2.837 436 T HA 0.228 4.584 4.350 0.008 0.000 0.285 436 T C -0.373 174.332 174.700 0.008 0.000 0.984 436 T CA -0.091 62.015 62.100 0.009 0.000 1.049 436 T CB 0.722 69.596 68.868 0.010 0.000 0.947 436 T HN 0.222 8.469 8.240 0.012 0.000 0.472 437 S N 4.069 119.773 115.700 0.007 0.000 2.776 437 S HA 0.275 4.748 4.470 0.006 0.000 0.306 437 S C -0.620 173.984 174.600 0.006 0.000 1.114 437 S CA -0.730 57.473 58.200 0.006 0.000 0.973 437 S CB 1.213 64.416 63.200 0.005 0.000 1.250 437 S HN 0.121 8.435 8.310 0.007 0.000 0.549 438 T N -2.445 112.112 114.554 0.005 0.000 3.830 438 T HA -0.357 3.995 4.350 0.004 0.000 0.351 438 T C -0.757 173.946 174.700 0.005 0.000 0.758 438 T CA 1.110 63.213 62.100 0.005 0.000 1.857 438 T CB -1.362 67.508 68.868 0.004 0.000 1.864 438 T HN 0.156 8.399 8.240 0.004 0.000 0.772 439 M N 2.206 121.809 119.600 0.006 0.000 3.254 439 M HA -0.020 4.463 4.480 0.006 0.000 0.257 439 M C -0.999 175.304 176.300 0.005 0.000 1.490 439 M CA 0.074 55.378 55.300 0.006 0.000 1.620 439 M CB -1.723 30.881 32.600 0.007 0.000 1.157 439 M HN -0.039 8.225 8.290 0.006 0.030 0.541 440 I N 7.810 128.383 120.570 0.005 0.000 2.261 440 I HA 0.022 4.195 4.170 0.004 0.000 0.285 440 I C -1.360 174.760 176.117 0.004 0.000 1.113 440 I CA -0.394 60.908 61.300 0.004 0.000 1.377 440 I CB -1.313 36.689 38.000 0.004 0.000 1.530 440 I HN 0.043 8.226 8.210 0.005 0.031 0.607 441 K N 1.771 122.174 120.400 0.005 0.000 1.662 441 K HA -0.271 4.052 4.320 0.005 0.000 0.637 441 K C -1.308 175.295 176.600 0.005 0.000 1.779 441 K CA 1.158 57.448 56.287 0.005 0.000 1.097 441 K CB 0.007 32.509 32.500 0.004 0.000 1.876 441 K HN -0.337 7.871 8.250 0.005 0.045 0.629 442 A N -0.456 122.367 122.820 0.004 0.000 2.306 442 A HA 0.250 4.573 4.320 0.004 0.000 0.330 442 A C -0.160 177.426 177.584 0.004 0.000 1.146 442 A CA -0.378 51.662 52.037 0.004 0.000 0.827 442 A CB 0.990 19.993 19.000 0.004 0.000 1.178 442 A HN 0.061 8.213 8.150 0.004 0.000 0.490 443 T N 0.178 114.734 114.554 0.004 0.000 2.860 443 T HA -0.070 4.282 4.350 0.003 0.000 0.299 443 T C 0.509 175.211 174.700 0.003 0.000 1.045 443 T CA -0.339 61.763 62.100 0.003 0.000 1.071 443 T CB 0.639 69.509 68.868 0.003 0.000 0.985 443 T HN -0.115 8.127 8.240 0.004 0.000 0.537 444 A N 3.997 126.819 122.820 0.003 0.000 3.077 444 A HA 0.164 4.485 4.320 0.002 0.000 0.255 444 A C -0.978 176.607 177.584 0.002 0.000 1.728 444 A CA -0.006 52.032 52.037 0.002 0.000 1.383 444 A CB -1.617 17.384 19.000 0.002 0.000 1.097 444 A HN 0.552 8.704 8.150 0.003 0.000 0.634 445 R N 0.464 120.966 120.500 0.002 0.000 2.756 445 R HA 0.130 4.472 4.340 0.002 0.000 0.273 445 R C -0.580 175.722 176.300 0.002 0.000 1.030 445 R CA -0.931 55.170 56.100 0.002 0.000 0.887 445 R CB 0.602 30.903 30.300 0.002 0.000 1.274 445 R HN -0.354 7.853 8.270 0.003 0.064 0.461 446 S N -0.774 114.927 115.700 0.002 0.000 3.410 446 S HA -0.271 4.200 4.470 0.002 0.000 0.640 446 S C -1.549 173.053 174.600 0.002 0.000 2.552 446 S CA 0.674 58.876 58.200 0.002 0.000 2.728 446 S CB 0.215 63.417 63.200 0.003 0.000 0.329 446 S HN 0.169 8.481 8.310 0.002 0.000 1.792 447 A N 0.502 123.323 122.820 0.002 0.000 2.604 447 A HA 0.287 4.609 4.320 0.002 0.000 0.295 447 A C -2.652 174.933 177.584 0.002 0.000 1.067 447 A CA -0.761 51.277 52.037 0.002 0.000 0.683 447 A CB 0.783 19.784 19.000 0.002 0.000 1.281 447 A HN -0.041 8.110 8.150 0.002 0.000 0.407 448 P HA 0.236 4.657 4.420 0.002 0.000 0.267 448 P C -1.600 175.701 177.300 0.002 0.000 1.201 448 P CA 0.378 63.479 63.100 0.002 0.000 0.775 448 P CB 0.545 32.246 31.700 0.002 0.000 0.854 449 D N -0.227 120.174 120.400 0.002 0.000 2.442 449 D HA 0.142 4.783 4.640 0.001 0.000 0.254 449 D C -0.852 175.448 176.300 0.001 0.000 1.069 449 D CA -1.164 52.837 54.000 0.001 0.000 1.017 449 D CB 1.697 42.498 40.800 0.002 0.000 1.172 449 D HN -0.094 8.277 8.370 0.002 0.000 0.561 450 R N 0.086 120.586 120.500 0.000 0.000 2.640 450 R HA -0.061 4.278 4.340 -0.001 0.000 0.270 450 R C -0.676 175.624 176.300 -0.001 0.000 1.024 450 R CA 1.099 57.198 56.100 -0.001 0.000 1.085 450 R CB 0.457 30.756 30.300 -0.001 0.000 0.963 450 R HN 0.377 8.647 8.270 0.001 0.000 0.426 451 E N 3.041 123.240 120.200 -0.002 0.000 2.393 451 E HA 0.232 4.581 4.350 -0.001 0.000 0.265 451 E C -1.384 175.213 176.600 -0.004 0.000 0.941 451 E CA -1.411 54.987 56.400 -0.002 0.000 0.801 451 E CB 2.062 31.761 29.700 -0.002 0.000 1.313 451 E HN -0.112 8.246 8.360 -0.002 0.000 0.435 452 R N 2.030 122.528 120.500 -0.005 0.000 2.586 452 R HA -0.160 4.176 4.340 -0.007 0.000 0.346 452 R C 0.317 176.612 176.300 -0.008 0.000 1.044 452 R CA 0.686 56.782 56.100 -0.007 0.000 1.004 452 R CB -0.249 30.046 30.300 -0.008 0.000 0.968 452 R HN 0.450 8.717 8.270 -0.004 0.000 0.438 453 E N 5.187 125.382 120.200 -0.008 0.000 2.127 453 E HA -0.117 4.229 4.350 -0.007 0.000 0.295 453 E C -0.408 176.186 176.600 -0.010 0.000 1.155 453 E CA -0.452 55.943 56.400 -0.008 0.000 1.201 453 E CB -1.526 28.170 29.700 -0.007 0.000 1.083 453 E HN 0.166 8.521 8.360 -0.007 0.000 0.472 454 I N 4.047 124.610 120.570 -0.011 0.000 2.752 454 I HA -0.330 3.832 4.170 -0.014 0.000 0.289 454 I C -0.155 175.955 176.117 -0.011 0.000 1.197 454 I CA 0.772 62.064 61.300 -0.013 0.000 1.432 454 I CB 0.225 38.217 38.000 -0.014 0.000 1.359 454 I HN -0.053 8.107 8.210 -0.010 0.044 0.571 455 N N 6.546 125.238 118.700 -0.012 0.000 2.495 455 N HA 0.065 4.800 4.740 -0.009 0.000 0.280 455 N C -0.572 174.932 175.510 -0.010 0.000 1.168 455 N CA -0.500 52.544 53.050 -0.010 0.000 0.978 455 N CB 0.368 38.849 38.487 -0.010 0.000 1.191 455 N HN -0.078 8.294 8.380 -0.013 0.000 0.497 456 N N -1.120 117.575 118.700 -0.009 0.000 6.352 456 N HA -0.469 4.266 4.740 -0.007 0.000 0.401 456 N C -0.837 174.667 175.510 -0.010 0.000 0.961 456 N CA 0.738 53.783 53.050 -0.008 0.000 1.984 456 N CB 0.402 38.884 38.487 -0.008 0.000 0.720 456 N HN 0.075 8.450 8.380 -0.008 0.000 0.534 457 L N -2.531 118.687 121.223 -0.010 0.000 0.664 457 L HA -0.289 4.044 4.340 -0.012 0.000 0.356 457 L C -1.379 175.484 176.870 -0.012 0.000 1.055 457 L CA 1.100 55.932 54.840 -0.012 0.000 1.223 457 L CB 0.267 42.318 42.059 -0.014 0.000 0.112 457 L HN -0.022 8.203 8.230 -0.009 0.000 0.104 458 V N -0.864 119.041 119.914 -0.015 0.000 4.337 458 V HA 0.093 4.205 4.120 -0.014 0.000 0.689 458 V C -0.893 175.190 176.094 -0.019 0.000 2.062 458 V CA -0.302 61.989 62.300 -0.015 0.000 2.964 458 V CB -0.156 31.660 31.823 -0.012 0.000 1.062 458 V HN -0.010 8.170 8.190 -0.017 0.000 0.630 459 K N -0.291 120.095 120.400 -0.023 0.000 0.820 459 K HA -0.311 3.989 4.320 -0.034 0.000 0.789 459 K C -1.821 174.756 176.600 -0.038 0.000 2.208 459 K CA 1.024 57.292 56.287 -0.031 0.000 1.494 459 K CB 0.458 32.940 32.500 -0.029 0.000 2.681 459 K HN -0.129 8.108 8.250 -0.022 0.000 0.276 460 R N 0.091 120.558 120.500 -0.054 0.000 2.483 460 R HA 0.219 4.530 4.340 -0.048 0.000 0.303 460 R C -0.980 175.269 176.300 -0.086 0.000 0.987 460 R CA -0.374 55.687 56.100 -0.065 0.000 0.881 460 R CB 0.617 30.870 30.300 -0.079 0.000 1.177 460 R HN 0.128 8.361 8.270 -0.061 0.000 0.451 461 A N 4.346 127.129 122.820 -0.061 0.000 2.247 461 A HA 0.242 4.518 4.320 -0.074 0.000 0.313 461 A C -0.607 176.944 177.584 -0.055 0.000 1.109 461 A CA -0.583 51.421 52.037 -0.056 0.000 0.890 461 A CB 0.626 19.615 19.000 -0.018 0.000 1.239 461 A HN 0.301 8.425 8.150 -0.043 0.000 0.506 462 D N -2.954 117.444 120.400 -0.003 0.000 9.888 462 D HA -0.209 4.565 4.640 0.224 0.000 0.356 462 D C -1.302 175.011 176.300 0.021 0.000 2.948 462 D CA 1.426 55.486 54.000 0.101 0.000 2.242 462 D CB -0.191 40.657 40.800 0.079 0.000 1.138 462 D HN 0.000 8.379 8.370 0.015 0.000 1.101 463 F N -0.904 119.047 119.950 0.001 0.000 2.387 463 F HA -0.078 4.449 4.527 0.001 0.000 0.278 463 F C 0.289 176.089 175.800 0.001 0.000 1.010 463 F CA 1.420 59.421 58.000 0.001 0.000 1.236 463 F CB 0.665 39.666 39.000 0.001 0.000 1.137 463 F HN -0.042 8.527 8.300 0.447 0.000 0.604 464 N N 0.000 118.830 118.700 0.216 0.000 1.763 464 N HA 0.000 4.792 4.740 0.086 0.000 0.220 464 N CA 0.000 53.116 53.050 0.110 0.000 0.885 464 N CB 0.000 38.546 38.487 0.098 0.000 1.341 464 N HN 0.000 8.536 8.380 0.260 0.000 0.667