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 1yxe_12_A DATA FIRST_RESID -12 DATA SEQUENCE MRGSHHHHHH GSXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XNAKFGLWVD GNcEDIPHVN EFPAIDLFEc DATA SEQUENCE NKLVFELSAS DQPKQYEQHL TDYEKIKEGF KNKNASMIKS AFLPTGAFKA DATA SEQUENCE DRYKSHGKGY NWGNYNTETQ KcEIFNVKPT cLINNSSYIA TTALSHPIE 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 -12 M HA 0.000 4.473 4.480 -0.012 0.000 0.227 -12 M C 0.000 176.289 176.300 -0.018 0.000 1.140 -12 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 -12 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 -11 R N 0.232 120.720 120.500 -0.021 0.000 2.287 -11 R HA 0.265 4.581 4.340 -0.040 0.000 0.197 -11 R C -0.467 175.818 176.300 -0.025 0.000 0.900 -11 R CA -0.199 55.883 56.100 -0.030 0.000 1.052 -11 R CB 0.288 30.572 30.300 -0.027 0.000 1.117 -11 R HN 0.413 8.671 8.270 -0.019 0.000 0.568 -10 G N -1.750 107.038 108.800 -0.020 0.000 2.660 -10 G HA2 0.305 4.264 3.960 -0.002 0.000 0.294 -10 G HA3 0.305 4.254 3.960 -0.020 0.000 0.294 -10 G C -1.433 173.453 174.900 -0.023 0.000 1.369 -10 G CA -0.495 44.596 45.100 -0.015 0.000 0.912 -10 G HN -0.370 7.907 8.290 -0.021 0.000 0.479 -9 S N -1.228 114.460 115.700 -0.019 0.000 4.471 -9 S HA 0.035 4.461 4.470 -0.074 0.000 0.191 -9 S C -0.442 174.068 174.600 -0.151 0.000 1.128 -9 S CA 0.123 58.300 58.200 -0.039 0.000 1.153 -9 S CB 0.104 63.335 63.200 0.053 0.000 1.583 -9 S HN 0.051 8.363 8.310 0.003 0.000 0.590 -8 H N 1.433 120.478 119.070 -0.042 0.000 2.907 -8 H HA 0.260 4.733 4.556 -0.138 0.000 0.361 -8 H C -1.104 174.260 175.328 0.061 0.000 1.194 -8 H CA -0.571 55.432 56.048 -0.074 0.000 1.152 -8 H CB 2.486 32.178 29.762 -0.117 0.000 1.867 -8 H HN -0.311 8.044 8.280 0.126 0.000 0.561 -7 H N -1.043 118.083 119.070 0.094 0.000 2.021 -7 H HA -0.001 4.616 4.556 0.101 0.000 0.333 -7 H C -0.272 175.113 175.328 0.094 0.000 1.934 -7 H CA -0.503 55.604 56.048 0.097 0.000 1.383 -7 H CB 0.526 30.353 29.762 0.107 0.000 1.670 -7 H HN 0.150 8.405 8.280 -0.042 0.000 0.533 -6 H N -0.891 118.187 119.070 0.013 0.000 2.801 -6 H HA -0.168 4.480 4.556 0.153 0.000 0.377 -6 H C -0.634 174.567 175.328 -0.213 0.000 1.304 -6 H CA 0.749 56.778 56.048 -0.032 0.000 1.451 -6 H CB 0.666 30.383 29.762 -0.075 0.000 1.474 -6 H HN -0.018 8.396 8.280 0.223 0.000 0.620 -5 H N -1.048 117.419 119.070 -1.005 0.000 2.488 -5 H HA 0.093 4.341 4.556 -0.514 0.000 0.347 -5 H C -0.375 174.481 175.328 -0.788 0.000 1.174 -5 H CA -0.612 54.939 56.048 -0.829 0.000 1.307 -5 H CB 1.237 30.356 29.762 -1.073 0.000 1.517 -5 H HN 0.188 7.626 8.280 -1.402 0.000 0.554 -4 H N 1.262 120.052 119.070 -0.466 0.000 2.499 -4 H HA 0.019 4.289 4.556 -0.476 0.000 0.352 -4 H C -1.608 173.459 175.328 -0.436 0.000 1.237 -4 H CA -0.128 55.688 56.048 -0.387 0.000 1.343 -4 H CB 2.015 31.742 29.762 -0.058 0.000 1.578 -4 H HN 0.219 8.482 8.280 -0.029 0.000 0.577 -3 H N -2.040 116.737 119.070 -0.489 0.000 2.960 -3 H HA 0.642 5.397 4.556 0.005 -0.196 0.303 -3 H C -0.754 174.434 175.328 -0.233 0.000 1.412 -3 H CA -1.494 54.434 56.048 -0.200 0.000 1.227 -3 H CB 3.161 32.833 29.762 -0.150 0.000 1.912 -3 H HN -0.042 7.424 8.280 -1.356 0.000 0.583 -2 G N -2.234 106.618 108.800 0.088 0.000 2.578 -2 G HA2 0.118 4.090 3.960 0.019 0.000 0.302 -2 G HA3 0.118 4.122 3.960 0.073 0.000 0.302 -2 G C -2.867 172.076 174.900 0.070 0.000 1.243 -2 G CA 0.291 45.424 45.100 0.055 0.000 0.843 -2 G HN 0.003 8.382 8.290 0.149 0.000 0.486 310 A N 0.331 123.215 122.820 0.106 0.000 2.564 310 A HA 0.302 4.651 4.320 0.049 0.000 0.291 310 A C -2.389 175.235 177.584 0.065 0.000 1.102 310 A CA -0.062 52.016 52.037 0.069 0.000 0.660 310 A CB 2.090 21.136 19.000 0.076 0.000 1.283 310 A HN 0.292 8.502 8.150 0.100 0.000 0.430 311 K N -1.197 119.228 120.400 0.041 0.000 2.228 311 K HA 0.263 4.644 4.320 0.101 0.000 0.261 311 K C -1.584 175.130 176.600 0.190 0.000 0.941 311 K CA 0.177 56.517 56.287 0.090 0.000 0.792 311 K CB 2.555 35.089 32.500 0.055 0.000 1.495 311 K HN 0.323 8.555 8.250 -0.030 0.000 0.387 312 F N 0.596 120.522 119.950 -0.040 0.000 3.228 312 F HA 0.270 4.771 4.527 -0.043 0.000 0.385 312 F C -1.377 174.415 175.800 -0.013 0.000 1.247 312 F CA 0.237 58.222 58.000 -0.025 0.000 1.211 312 F CB 2.012 41.015 39.000 0.004 0.000 1.719 312 F HN 0.090 8.501 8.300 0.185 0.000 0.630 313 G N 5.160 113.826 108.800 -0.223 0.000 2.372 313 G HA2 0.356 4.293 3.960 -0.040 0.000 0.323 313 G HA3 0.356 4.327 3.960 -0.126 -0.087 0.323 313 G C -2.089 172.701 174.900 -0.182 0.000 1.152 313 G CA -0.515 44.502 45.100 -0.139 0.000 0.906 313 G HN -0.068 8.032 8.290 -0.315 0.000 0.460 314 L N 1.051 122.257 121.223 -0.029 0.000 2.343 314 L HA 0.410 4.839 4.340 0.149 0.000 0.264 314 L C -1.612 175.447 176.870 0.316 0.000 1.050 314 L CA -1.899 53.022 54.840 0.136 0.000 0.956 314 L CB 2.587 44.704 42.059 0.098 0.000 1.576 314 L HN 0.046 8.283 8.230 0.012 0.000 0.521 315 W N -1.787 119.463 121.300 -0.084 0.000 2.937 315 W HA 0.216 4.845 4.660 -0.051 0.000 0.360 315 W C -1.809 174.686 176.519 -0.040 0.000 1.215 315 W CA -0.683 56.626 57.345 -0.060 0.000 1.183 315 W CB 1.242 30.658 29.460 -0.074 0.000 1.458 315 W HN -0.308 8.131 8.180 0.430 0.000 0.574 316 V N -1.899 117.738 119.914 -0.462 0.000 3.503 316 V HA -0.117 3.726 4.120 -0.461 0.000 0.300 316 V C -0.379 175.129 176.094 -0.977 0.000 1.099 316 V CA -0.272 61.696 62.300 -0.554 0.000 1.117 316 V CB 0.768 32.459 31.823 -0.219 0.000 1.122 316 V HN 0.044 8.174 8.190 -0.101 0.000 0.476 317 D N 0.703 120.752 120.400 -0.585 0.000 2.451 317 D HA -0.194 4.078 4.640 -0.614 0.000 0.254 317 D C -0.756 175.453 176.300 -0.152 0.000 1.204 317 D CA 1.337 55.074 54.000 -0.437 0.000 0.896 317 D CB 0.550 41.215 40.800 -0.225 0.000 1.136 317 D HN -0.027 8.101 8.370 -0.402 0.000 0.499 318 G N 3.617 112.497 108.800 0.133 0.000 3.418 318 G HA2 0.028 4.103 3.960 0.192 0.000 0.179 318 G HA3 0.028 4.365 3.960 0.629 0.000 0.179 318 G C -1.203 173.899 174.900 0.337 0.000 1.212 318 G CA 0.124 45.447 45.100 0.371 0.000 0.935 318 G HN -0.042 8.331 8.290 0.140 0.000 0.716 319 N N -0.002 118.883 118.700 0.309 0.000 2.299 319 N HA 0.054 4.889 4.740 0.159 0.000 0.246 319 N C -1.661 173.884 175.510 0.058 0.000 1.254 319 N CA -0.442 52.700 53.050 0.153 0.000 0.879 319 N CB 0.970 39.499 38.487 0.071 0.000 1.214 319 N HN 0.021 8.592 8.380 0.319 0.000 0.510 320 c N -0.851 117.766 118.600 0.029 0.000 2.345 320 c HA 0.050 4.418 4.570 -0.338 0.000 0.369 320 c C -0.345 173.660 174.090 -0.142 0.000 1.273 320 c CA -1.329 54.754 56.329 -0.409 0.000 2.310 320 c CB 1.158 42.742 42.510 -1.545 0.000 2.219 320 c HN -0.264 8.208 8.230 0.403 0.000 0.587 321 E N 1.853 121.932 120.200 -0.201 0.000 2.416 321 E HA -0.044 4.327 4.350 0.034 0.000 0.254 321 E C -0.201 176.479 176.600 0.133 0.000 1.241 321 E CA -0.112 56.278 56.400 -0.016 0.000 0.969 321 E CB 0.443 30.109 29.700 -0.057 0.000 0.999 321 E HN 0.024 8.191 8.360 -0.322 0.000 0.481 322 D N -3.007 117.487 120.400 0.158 0.000 2.228 322 D HA -0.311 4.480 4.640 0.251 0.000 0.203 322 D C -0.345 176.094 176.300 0.233 0.000 0.988 322 D CA 1.710 55.835 54.000 0.209 0.000 0.864 322 D CB 0.202 41.086 40.800 0.140 0.000 0.928 322 D HN 0.296 8.732 8.370 0.111 0.000 0.469 323 I N -2.350 118.295 120.570 0.126 0.000 2.724 323 I HA 0.221 4.435 4.170 0.073 0.000 0.284 323 I C -2.672 173.379 176.117 -0.109 0.000 1.388 323 I CA -2.819 58.495 61.300 0.024 0.000 1.081 323 I CB 2.255 40.294 38.000 0.065 0.000 1.368 323 I HN -0.692 7.521 8.210 0.074 0.042 0.429 324 P HA 0.151 4.596 4.420 -0.250 -0.175 0.275 324 P C -2.038 175.142 177.300 -0.200 0.000 1.266 324 P CA -0.652 62.271 63.100 -0.295 0.000 0.793 324 P CB 0.984 32.405 31.700 -0.465 0.000 1.074 325 H N 0.123 119.017 119.070 -0.293 0.000 3.021 325 H HA 0.217 4.672 4.556 -0.168 0.000 0.293 325 H C -1.775 173.452 175.328 -0.167 0.000 1.244 325 H CA -0.169 55.776 56.048 -0.172 0.000 1.596 325 H CB 0.672 30.404 29.762 -0.050 0.000 1.720 325 H HN 0.222 8.372 8.280 -0.216 0.000 0.537 326 V N 0.708 120.393 119.914 -0.381 0.000 3.074 326 V HA 0.347 4.504 4.120 -0.033 -0.057 0.314 326 V C -2.127 173.867 176.094 -0.167 0.000 1.117 326 V CA -2.460 59.710 62.300 -0.216 0.000 1.014 326 V CB 3.508 35.109 31.823 -0.370 0.000 1.057 326 V HN -0.448 7.496 8.190 -0.410 0.000 0.438 327 N N 3.213 121.892 118.700 -0.035 0.000 2.406 327 N HA 0.093 4.819 4.740 -0.023 0.000 0.251 327 N C -1.097 174.437 175.510 0.042 0.000 1.069 327 N CA 0.153 53.202 53.050 -0.001 0.000 0.947 327 N CB 0.980 39.481 38.487 0.022 0.000 1.111 327 N HN 0.302 8.709 8.380 0.044 0.000 0.497 328 E N 3.684 123.922 120.200 0.062 0.000 2.283 328 E HA 0.132 4.708 4.350 0.056 -0.192 0.278 328 E C -0.968 175.784 176.600 0.252 0.000 1.027 328 E CA -0.386 56.069 56.400 0.093 0.000 0.843 328 E CB 1.717 31.438 29.700 0.035 0.000 1.062 328 E HN 0.066 8.449 8.360 0.037 0.000 0.401 329 F N 6.017 125.955 119.950 -0.021 0.000 2.552 329 F HA 0.422 4.957 4.527 0.013 0.000 0.369 329 F C -1.645 174.172 175.800 0.028 0.000 1.112 329 F CA -3.222 54.784 58.000 0.010 0.000 1.129 329 F CB 2.057 41.069 39.000 0.020 0.000 1.360 329 F HN 0.346 8.739 8.300 0.218 0.038 0.473 330 P HA -0.051 4.384 4.420 0.024 0.000 0.217 330 P C -1.456 175.804 177.300 -0.066 0.000 1.154 330 P CA 0.720 63.796 63.100 -0.041 0.000 0.841 330 P CB 0.584 32.249 31.700 -0.058 0.000 0.788 331 A N -1.945 120.748 122.820 -0.212 0.000 2.444 331 A HA -0.170 4.113 4.320 -0.061 0.000 0.287 331 A C -1.007 176.571 177.584 -0.011 0.000 1.195 331 A CA 0.564 52.515 52.037 -0.144 0.000 0.858 331 A CB -0.766 18.077 19.000 -0.263 0.000 1.117 331 A HN -0.314 7.614 8.150 -0.371 0.000 0.521 332 I N 1.531 122.154 120.570 0.088 0.000 3.578 332 I HA 0.432 4.921 4.170 0.252 -0.168 0.321 332 I C -1.031 175.155 176.117 0.114 0.000 1.510 332 I CA -0.610 60.794 61.300 0.174 0.000 1.002 332 I CB 1.307 39.432 38.000 0.207 0.000 1.427 332 I HN 0.094 8.340 8.210 0.059 0.000 0.575 333 D N 0.440 120.895 120.400 0.092 0.000 2.149 333 D HA -0.038 4.623 4.640 0.035 0.000 0.206 333 D C 1.016 177.330 176.300 0.024 0.000 0.967 333 D CA 1.822 55.853 54.000 0.051 0.000 0.848 333 D CB 0.335 41.163 40.800 0.047 0.000 0.998 333 D HN 0.008 8.436 8.370 0.096 0.000 0.474 334 L N -2.193 119.061 121.223 0.052 0.000 2.357 334 L HA 0.102 4.337 4.340 -0.176 0.000 0.211 334 L C -0.362 176.212 176.870 -0.493 0.000 1.075 334 L CA 1.303 56.047 54.840 -0.160 0.000 0.830 334 L CB 0.290 42.340 42.059 -0.016 0.000 0.996 334 L HN -0.322 7.996 8.230 0.147 0.000 0.467 335 F N -2.993 116.969 119.950 0.020 0.000 2.679 335 F HA 0.235 4.716 4.527 -0.077 0.000 0.341 335 F C -0.908 174.943 175.800 0.085 0.000 1.095 335 F CA -1.539 56.460 58.000 -0.001 0.000 1.004 335 F CB 2.869 41.868 39.000 -0.001 0.000 1.388 335 F HN -0.808 7.702 8.300 0.350 0.000 0.505 336 E N -1.494 118.883 120.200 0.294 0.000 2.317 336 E HA 0.384 4.900 4.350 0.277 0.000 0.270 336 E C 0.397 177.121 176.600 0.206 0.000 0.885 336 E CA -1.841 54.702 56.400 0.239 0.000 0.760 336 E CB 3.730 33.503 29.700 0.120 0.000 1.227 336 E HN 0.301 8.839 8.360 0.297 0.000 0.434 337 c N 2.016 120.725 118.600 0.181 0.000 2.422 337 c HA -0.179 3.841 4.570 -0.916 0.000 0.286 337 c C 1.344 175.321 174.090 -0.188 0.000 1.412 337 c CA 1.057 57.213 56.329 -0.288 0.000 1.786 337 c CB -0.993 41.406 42.510 -0.184 0.000 1.835 337 c HN 0.795 9.216 8.230 0.319 0.000 0.533 338 N N 1.347 120.047 118.700 -0.000 0.000 2.272 338 N HA -0.312 4.638 4.740 0.018 -0.199 0.185 338 N C 1.177 176.667 175.510 -0.033 0.000 1.014 338 N CA 2.469 55.526 53.050 0.012 0.000 0.870 338 N CB -0.696 37.830 38.487 0.065 0.000 0.975 338 N HN -0.102 8.275 8.380 0.080 0.051 0.433 339 K N -1.409 118.974 120.400 -0.028 0.000 2.147 339 K HA -0.239 4.078 4.320 -0.004 0.000 0.205 339 K C -0.115 176.465 176.600 -0.032 0.000 1.049 339 K CA 2.456 58.734 56.287 -0.014 0.000 0.936 339 K CB 0.501 33.020 32.500 0.033 0.000 0.722 339 K HN -0.528 7.681 8.250 -0.010 0.036 0.446 340 L N -0.891 120.261 121.223 -0.118 0.000 2.287 340 L HA 0.109 4.471 4.340 0.037 0.000 0.280 340 L C -0.644 176.155 176.870 -0.118 0.000 1.055 340 L CA -0.445 54.340 54.840 -0.091 0.000 0.863 340 L CB 0.319 42.243 42.059 -0.225 0.000 1.245 340 L HN -0.361 7.610 8.230 -0.209 0.133 0.432 341 V N 5.313 125.150 119.914 -0.128 0.000 3.379 341 V HA 0.097 4.083 4.120 -0.225 0.000 0.249 341 V C -0.903 174.934 176.094 -0.428 0.000 1.184 341 V CA 0.270 62.372 62.300 -0.330 0.000 1.106 341 V CB 0.898 32.407 31.823 -0.523 0.000 0.826 341 V HN -0.007 8.155 8.190 -0.047 0.000 0.465 342 F N 0.414 120.407 119.950 0.072 0.000 2.550 342 F HA 0.264 4.850 4.527 0.099 0.000 0.312 342 F C -0.949 174.921 175.800 0.116 0.000 1.256 342 F CA -1.889 56.173 58.000 0.103 0.000 1.182 342 F CB -1.304 37.764 39.000 0.113 0.000 1.383 342 F HN -0.191 8.162 8.300 0.090 0.000 0.541 343 E N 0.327 120.652 120.200 0.209 0.000 2.476 343 E HA -0.003 4.446 4.350 0.165 0.000 0.196 343 E C -0.661 176.036 176.600 0.161 0.000 1.029 343 E CA 0.884 57.379 56.400 0.157 0.000 0.896 343 E CB -0.206 29.547 29.700 0.087 0.000 1.012 343 E HN -0.192 8.203 8.360 0.139 0.049 0.475 344 L N -0.535 120.805 121.223 0.195 0.000 2.362 344 L HA 0.124 4.574 4.340 0.183 0.000 0.204 344 L C 1.815 178.779 176.870 0.156 0.000 1.060 344 L CA 2.071 57.022 54.840 0.185 0.000 0.827 344 L CB 0.647 42.828 42.059 0.204 0.000 1.027 344 L HN -0.125 8.183 8.230 0.237 0.064 0.474 345 S N -1.041 114.762 115.700 0.172 0.000 2.593 345 S HA -0.059 4.459 4.470 0.080 0.000 0.217 345 S C 0.154 174.751 174.600 -0.004 0.000 0.966 345 S CA 1.109 59.366 58.200 0.095 0.000 0.914 345 S CB -0.033 63.233 63.200 0.108 0.000 0.776 345 S HN 0.309 8.764 8.310 0.242 0.000 0.523 346 A N 0.624 123.454 122.820 0.017 0.000 2.278 346 A HA 0.091 4.054 4.320 -0.595 0.000 0.212 346 A C 0.730 178.239 177.584 -0.125 0.000 1.213 346 A CA 0.297 52.217 52.037 -0.196 0.000 0.840 346 A CB -1.068 17.948 19.000 0.026 0.000 0.866 346 A HN 0.158 8.319 8.150 0.119 0.060 0.489 347 S N -0.621 115.055 115.700 -0.040 0.000 2.419 347 S HA -0.280 4.194 4.470 0.008 0.000 0.233 347 S C 0.658 175.234 174.600 -0.041 0.000 1.016 347 S CA 2.575 60.769 58.200 -0.011 0.000 0.974 347 S CB -0.133 63.082 63.200 0.024 0.000 0.786 347 S HN -0.246 7.973 8.310 -0.007 0.087 0.492 348 D N -0.623 119.730 120.400 -0.078 0.000 2.340 348 D HA 0.101 4.716 4.640 -0.040 0.000 0.217 348 D C -0.189 176.047 176.300 -0.108 0.000 1.081 348 D CA -0.223 53.734 54.000 -0.072 0.000 0.842 348 D CB 0.635 41.398 40.800 -0.061 0.000 0.934 348 D HN -0.423 7.861 8.370 -0.100 0.026 0.511 349 Q N 2.065 121.761 119.800 -0.174 0.000 2.244 349 Q HA 0.048 4.267 4.340 -0.201 0.000 0.276 349 Q C -1.198 174.781 176.000 -0.036 0.000 1.122 349 Q CA -0.772 54.931 55.803 -0.167 0.000 0.920 349 Q CB 0.394 29.006 28.738 -0.209 0.000 1.186 349 Q HN -0.521 7.433 8.270 -0.188 0.204 0.393 350 P HA 0.097 4.524 4.420 0.013 0.000 0.302 350 P C -0.901 176.431 177.300 0.052 0.000 1.301 350 P CA -0.631 62.482 63.100 0.022 0.000 0.745 350 P CB 0.774 32.484 31.700 0.018 0.000 1.331 351 K N -2.071 118.365 120.400 0.059 0.000 2.102 351 K HA -0.024 4.334 4.320 0.063 0.000 0.244 351 K C 0.321 176.963 176.600 0.071 0.000 1.021 351 K CA -0.423 55.904 56.287 0.065 0.000 0.913 351 K CB 0.703 33.238 32.500 0.058 0.000 1.062 351 K HN -0.076 8.208 8.250 0.057 0.000 0.485 352 Q N 1.887 121.705 119.800 0.031 0.000 2.369 352 Q HA -0.029 4.273 4.340 -0.064 0.000 0.247 352 Q C 0.061 176.058 176.000 -0.004 0.000 1.083 352 Q CA 0.207 55.982 55.803 -0.047 0.000 0.905 352 Q CB -0.224 28.425 28.738 -0.147 0.000 1.305 352 Q HN 0.301 8.588 8.270 0.028 0.000 0.465 353 Y N 7.383 127.629 120.300 -0.089 0.000 2.352 353 Y HA -0.308 4.212 4.550 -0.051 0.000 0.292 353 Y C -0.162 175.693 175.900 -0.075 0.000 1.136 353 Y CA 2.400 60.459 58.100 -0.068 0.000 1.227 353 Y CB 0.530 38.954 38.460 -0.061 0.000 0.991 353 Y HN 0.599 8.979 8.280 0.167 0.000 0.545 354 E N -4.261 115.938 120.200 -0.002 0.000 3.863 354 E HA 0.043 4.340 4.350 -0.088 0.000 0.197 354 E C -1.680 174.863 176.600 -0.096 0.000 1.299 354 E CA 0.175 56.543 56.400 -0.052 0.000 1.522 354 E CB 1.212 30.919 29.700 0.013 0.000 1.732 354 E HN -0.210 8.131 8.360 0.005 0.022 0.560 355 Q N -3.593 116.126 119.800 -0.134 0.000 2.854 355 Q HA 0.093 4.501 4.340 -0.249 -0.217 0.328 355 Q C -1.579 174.261 176.000 -0.267 0.000 0.808 355 Q CA -0.045 55.645 55.803 -0.188 0.000 0.817 355 Q CB 2.360 31.072 28.738 -0.044 0.000 1.377 355 Q HN -0.133 8.070 8.270 -0.112 0.000 0.497 356 H N -0.809 118.293 119.070 0.053 0.000 2.528 356 H HA 0.284 5.023 4.556 0.028 -0.166 0.282 356 H C -0.193 175.177 175.328 0.070 0.000 1.097 356 H CA 0.585 56.665 56.048 0.054 0.000 1.121 356 H CB 0.599 30.411 29.762 0.084 0.000 1.590 356 H HN 0.179 8.487 8.280 0.047 0.000 0.553 357 L N -0.175 121.147 121.223 0.164 0.000 2.537 357 L HA 0.332 4.792 4.340 0.201 0.000 0.224 357 L C 1.308 178.322 176.870 0.239 0.000 1.065 357 L CA 1.905 56.857 54.840 0.187 0.000 0.860 357 L CB -0.054 42.098 42.059 0.155 0.000 1.086 357 L HN -0.209 8.016 8.230 0.107 0.069 0.482 358 T N 0.834 115.465 114.554 0.129 0.000 3.148 358 T HA -0.024 4.461 4.350 0.225 0.000 0.253 358 T C 1.308 175.802 174.700 -0.343 0.000 1.134 358 T CA 2.494 64.574 62.100 -0.033 0.000 1.051 358 T CB -0.358 68.470 68.868 -0.067 0.000 0.959 358 T HN -0.336 7.950 8.240 0.076 0.000 0.525 359 D N 1.205 121.544 120.400 -0.102 0.000 2.311 359 D HA -0.243 4.269 4.640 -0.215 0.000 0.212 359 D C 1.458 177.672 176.300 -0.145 0.000 0.972 359 D CA 3.643 57.553 54.000 -0.149 0.000 0.887 359 D CB -0.666 40.103 40.800 -0.052 0.000 0.915 359 D HN 0.255 8.562 8.370 0.033 0.082 0.497 360 Y N -2.491 117.831 120.300 0.037 0.000 2.384 360 Y HA -0.383 4.206 4.550 0.066 0.000 0.289 360 Y C 1.231 177.150 175.900 0.032 0.000 1.152 360 Y CA 1.518 59.647 58.100 0.048 0.000 1.258 360 Y CB -1.513 36.976 38.460 0.049 0.000 0.979 360 Y HN -0.658 7.647 8.280 0.130 0.053 0.549 361 E N -0.637 119.178 120.200 -0.641 0.000 2.333 361 E HA -0.347 3.924 4.350 -0.132 0.000 0.198 361 E C 2.157 178.693 176.600 -0.105 0.000 1.007 361 E CA 2.311 58.514 56.400 -0.327 0.000 0.845 361 E CB -1.139 28.290 29.700 -0.452 0.000 0.766 361 E HN -0.231 7.411 8.360 -1.123 0.045 0.507 362 K N -1.133 119.215 120.400 -0.088 0.000 2.555 362 K HA -0.114 4.187 4.320 -0.032 0.000 0.193 362 K C 2.595 179.216 176.600 0.036 0.000 1.032 362 K CA 1.388 57.661 56.287 -0.023 0.000 1.004 362 K CB -0.263 32.218 32.500 -0.031 0.000 0.804 362 K HN -0.079 7.928 8.250 -0.128 0.166 0.496 363 I N -4.235 116.372 120.570 0.063 0.000 2.423 363 I HA -0.362 3.850 4.170 0.070 0.000 0.254 363 I C 0.683 176.832 176.117 0.053 0.000 1.151 363 I CA 3.016 64.360 61.300 0.072 0.000 1.421 363 I CB -0.707 37.354 38.000 0.102 0.000 1.079 363 I HN -0.217 7.862 8.210 0.070 0.174 0.431 364 K N -3.294 117.142 120.400 0.059 0.000 2.356 364 K HA 0.007 4.374 4.320 0.079 0.000 0.195 364 K C 1.475 178.137 176.600 0.102 0.000 1.037 364 K CA 1.223 57.556 56.287 0.077 0.000 1.014 364 K CB 0.116 32.660 32.500 0.072 0.000 0.815 364 K HN -0.707 7.539 8.250 0.053 0.036 0.507 365 E N -0.483 119.761 120.200 0.073 0.000 2.368 365 E HA 0.064 4.492 4.350 0.130 0.000 0.188 365 E C 0.255 176.905 176.600 0.083 0.000 1.061 365 E CA -0.583 55.870 56.400 0.089 0.000 0.933 365 E CB -0.580 29.144 29.700 0.041 0.000 1.091 365 E HN -0.523 7.732 8.360 0.049 0.135 0.458 366 G N -2.135 106.686 108.800 0.034 0.000 2.462 366 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.220 366 G HA3 -0.215 3.677 3.960 -0.113 0.000 0.220 366 G C 0.316 175.178 174.900 -0.063 0.000 1.121 366 G CA 0.480 45.554 45.100 -0.044 0.000 0.758 366 G HN -0.362 7.850 8.290 0.031 0.096 0.559 367 F N 2.350 122.305 119.950 0.008 0.000 2.495 367 F HA -0.266 4.262 4.527 0.001 0.000 0.339 367 F C -0.391 175.405 175.800 -0.007 0.000 1.226 367 F CA 0.531 58.531 58.000 0.000 0.000 0.998 367 F CB -0.772 38.227 39.000 -0.001 0.000 1.180 367 F HN -0.531 7.827 8.300 0.146 0.030 0.611 368 K N 2.873 123.349 120.400 0.127 0.000 3.010 368 K HA 0.156 4.521 4.320 0.075 0.000 0.211 368 K C -1.211 175.421 176.600 0.054 0.000 1.146 368 K CA -0.863 55.465 56.287 0.068 0.000 1.070 368 K CB -0.487 32.020 32.500 0.012 0.000 0.908 368 K HN -0.291 7.996 8.250 0.062 0.000 0.463 369 N N -0.560 118.201 118.700 0.102 0.000 2.407 369 N HA 0.012 4.771 4.740 0.032 0.000 0.182 369 N C 0.609 176.146 175.510 0.044 0.000 1.079 369 N CA 1.513 54.603 53.050 0.067 0.000 0.882 369 N CB 0.032 38.586 38.487 0.110 0.000 1.106 369 N HN -0.166 8.254 8.380 0.175 0.066 0.461 370 K N -1.988 118.441 120.400 0.048 0.000 2.365 370 K HA 0.067 4.394 4.320 0.011 0.000 0.195 370 K C 0.336 176.943 176.600 0.011 0.000 1.079 370 K CA 1.318 57.614 56.287 0.016 0.000 0.979 370 K CB 0.452 32.949 32.500 -0.005 0.000 0.929 370 K HN 0.049 8.345 8.250 0.078 0.000 0.523 371 N N -0.638 118.074 118.700 0.021 0.000 2.368 371 N HA -0.034 4.709 4.740 0.004 0.000 0.176 371 N C 0.998 176.512 175.510 0.006 0.000 1.021 371 N CA 2.241 55.298 53.050 0.012 0.000 0.888 371 N CB 0.243 38.742 38.487 0.021 0.000 0.995 371 N HN 0.089 8.493 8.380 0.040 0.000 0.437 372 A N -1.100 121.723 122.820 0.005 0.000 2.019 372 A HA -0.136 4.175 4.320 -0.014 0.000 0.219 372 A C 1.081 178.657 177.584 -0.013 0.000 1.164 372 A CA 2.698 54.728 52.037 -0.013 0.000 0.644 372 A CB -0.580 18.404 19.000 -0.027 0.000 0.805 372 A HN -0.046 8.114 8.150 0.016 0.000 0.449 373 S N -5.043 110.653 115.700 -0.006 0.000 2.554 373 S HA 0.079 4.741 4.470 -0.003 -0.193 0.226 373 S C 0.458 175.064 174.600 0.010 0.000 0.980 373 S CA 0.002 58.202 58.200 -0.001 0.000 0.939 373 S CB -0.158 63.041 63.200 -0.003 0.000 0.832 373 S HN -0.248 8.034 8.310 -0.001 0.027 0.486 374 M N 0.636 120.241 119.600 0.008 0.000 2.571 374 M HA -0.036 4.454 4.480 0.016 0.000 0.259 374 M C 0.174 176.482 176.300 0.014 0.000 1.205 374 M CA 3.150 58.457 55.300 0.011 0.000 1.138 374 M CB 1.664 34.266 32.600 0.004 0.000 1.329 374 M HN -0.381 7.713 8.290 0.005 0.199 0.503 375 I N -2.787 117.789 120.570 0.010 0.000 3.685 375 I HA -0.033 4.145 4.170 0.013 0.000 0.258 375 I C 0.763 176.887 176.117 0.011 0.000 1.135 375 I CA 0.928 62.233 61.300 0.009 0.000 1.436 375 I CB 1.048 39.046 38.000 -0.003 0.000 1.670 375 I HN -0.423 7.791 8.210 0.007 0.000 0.424 376 K N 0.753 121.154 120.400 0.002 0.000 2.211 376 K HA -0.263 4.055 4.320 -0.003 0.000 0.204 376 K C -0.042 176.564 176.600 0.009 0.000 1.047 376 K CA 2.058 58.344 56.287 -0.002 0.000 0.935 376 K CB 0.250 32.741 32.500 -0.014 0.000 0.728 376 K HN -0.236 8.013 8.250 -0.001 0.000 0.452 377 S N -5.033 110.675 115.700 0.015 0.000 2.592 377 S HA 0.107 4.604 4.470 0.044 0.000 0.151 377 S C -1.528 173.095 174.600 0.037 0.000 1.280 377 S CA -0.133 58.083 58.200 0.027 0.000 1.187 377 S CB -0.206 62.994 63.200 0.001 0.000 1.471 377 S HN -0.870 7.411 8.310 0.012 0.036 0.409 378 A N 4.372 127.234 122.820 0.070 0.000 1.920 378 A HA 0.239 4.779 4.320 0.052 -0.189 0.209 378 A C -0.994 176.668 177.584 0.129 0.000 1.229 378 A CA 0.766 52.854 52.037 0.084 0.000 0.671 378 A CB 0.880 19.933 19.000 0.089 0.000 0.886 378 A HN -0.067 8.134 8.150 0.085 0.000 0.461 379 F N 0.315 120.270 119.950 0.008 0.000 2.309 379 F HA 0.096 4.631 4.527 0.013 0.000 0.366 379 F C -1.504 174.308 175.800 0.020 0.000 1.104 379 F CA -1.138 56.869 58.000 0.012 0.000 1.179 379 F CB 0.258 39.263 39.000 0.008 0.000 1.437 379 F HN -0.343 8.121 8.300 0.274 0.000 0.528 380 L N 3.260 124.301 121.223 -0.303 0.000 2.960 380 L HA 0.598 4.847 4.340 -0.150 0.000 0.274 380 L C -1.476 175.226 176.870 -0.280 0.000 1.327 380 L CA -2.937 51.777 54.840 -0.210 0.000 0.860 380 L CB -1.257 40.773 42.059 -0.048 0.000 1.239 380 L HN -0.206 7.863 8.230 -0.269 0.000 0.551 381 P HA 0.195 4.471 4.420 -0.239 0.000 0.231 381 P C -1.023 176.187 177.300 -0.151 0.000 1.756 381 P CA 0.279 63.175 63.100 -0.341 0.000 0.990 381 P CB -1.500 29.912 31.700 -0.481 0.000 1.973 382 T N 1.028 115.543 114.554 -0.064 0.000 3.670 382 T HA 0.066 4.447 4.350 0.051 0.000 0.238 382 T C 0.790 175.526 174.700 0.059 0.000 0.793 382 T CA -0.124 62.002 62.100 0.044 0.000 1.523 382 T CB 0.404 69.335 68.868 0.105 0.000 0.854 382 T HN -0.045 8.086 8.240 -0.074 0.065 0.591 383 G N 2.252 111.061 108.800 0.015 0.000 2.448 383 G HA2 -0.239 3.734 3.960 0.023 0.000 0.219 383 G HA3 -0.239 3.712 3.960 -0.014 0.000 0.219 383 G C 0.903 175.782 174.900 -0.035 0.000 1.127 383 G CA 0.778 45.879 45.100 0.001 0.000 0.766 383 G HN 0.057 8.346 8.290 -0.001 0.000 0.552 384 A N 1.882 124.665 122.820 -0.062 0.000 1.851 384 A HA -0.093 4.081 4.320 -0.243 0.000 0.216 384 A C 1.285 178.653 177.584 -0.360 0.000 1.195 384 A CA 2.076 53.964 52.037 -0.250 0.000 0.622 384 A CB -0.253 18.567 19.000 -0.301 0.000 0.831 384 A HN -0.184 7.928 8.150 -0.015 0.030 0.444 385 F N -4.177 115.771 119.950 -0.003 0.000 2.949 385 F HA 0.145 4.672 4.527 -0.001 0.000 0.291 385 F C -0.487 175.328 175.800 0.025 0.000 1.214 385 F CA -0.589 57.414 58.000 0.005 0.000 1.381 385 F CB -1.886 37.117 39.000 0.004 0.000 1.066 385 F HN -0.690 7.736 8.300 0.210 0.000 0.520 386 K N 1.187 121.652 120.400 0.109 0.000 2.323 386 K HA -0.174 4.256 4.320 0.184 0.000 0.197 386 K C 0.831 177.524 176.600 0.154 0.000 1.043 386 K CA 1.619 57.993 56.287 0.144 0.000 0.997 386 K CB 0.230 32.791 32.500 0.101 0.000 0.807 386 K HN -0.472 7.691 8.250 0.010 0.094 0.497 387 A N -2.487 120.364 122.820 0.051 0.000 2.131 387 A HA -0.247 4.057 4.320 -0.026 0.000 0.220 387 A C 0.216 177.905 177.584 0.175 0.000 1.158 387 A CA 2.298 54.369 52.037 0.056 0.000 0.665 387 A CB -0.383 18.623 19.000 0.010 0.000 0.795 387 A HN 0.147 8.300 8.150 0.005 0.000 0.460 388 D N -2.910 117.596 120.400 0.177 0.000 2.202 388 D HA -0.093 4.646 4.640 0.165 0.000 0.214 388 D C 1.425 177.834 176.300 0.181 0.000 0.967 388 D CA 2.672 56.774 54.000 0.170 0.000 0.871 388 D CB 0.364 41.249 40.800 0.142 0.000 1.020 388 D HN -0.481 7.941 8.370 0.173 0.051 0.474 389 R N -2.019 118.591 120.500 0.184 0.000 2.189 389 R HA -0.163 4.243 4.340 0.111 0.000 0.218 389 R C 0.283 176.690 176.300 0.179 0.000 1.074 389 R CA 1.552 57.742 56.100 0.150 0.000 0.991 389 R CB 0.302 30.681 30.300 0.131 0.000 0.883 389 R HN -0.446 7.937 8.270 0.189 0.000 0.457 390 Y N 0.672 121.028 120.300 0.094 0.000 2.757 390 Y HA -0.339 4.260 4.550 0.081 0.000 0.344 390 Y C -0.080 175.899 175.900 0.131 0.000 1.263 390 Y CA 1.641 59.810 58.100 0.115 0.000 1.493 390 Y CB 0.600 39.158 38.460 0.162 0.000 1.342 390 Y HN -0.557 7.933 8.280 0.406 0.034 0.627 391 K N 2.041 122.442 120.400 0.001 0.000 2.159 391 K HA -0.125 4.184 4.320 -0.017 0.000 0.242 391 K C 0.786 177.496 176.600 0.183 0.000 1.043 391 K CA 0.755 57.066 56.287 0.039 0.000 0.856 391 K CB 0.296 32.761 32.500 -0.058 0.000 1.072 391 K HN 0.108 8.133 8.250 -0.374 0.000 0.514 392 S N 1.637 117.383 115.700 0.078 0.000 3.324 392 S HA 0.072 4.581 4.470 0.065 0.000 0.229 392 S C 0.391 175.024 174.600 0.054 0.000 1.417 392 S CA -0.480 57.779 58.200 0.097 0.000 1.211 392 S CB -1.455 61.876 63.200 0.219 0.000 1.157 392 S HN 0.370 8.665 8.310 -0.026 0.000 0.491 393 H N 0.005 119.168 119.070 0.155 0.000 2.489 393 H HA -0.137 4.478 4.556 0.099 0.000 0.295 393 H C 0.819 176.213 175.328 0.109 0.000 1.082 393 H CA 1.151 57.276 56.048 0.127 0.000 1.295 393 H CB -0.635 29.221 29.762 0.156 0.000 1.380 393 H HN -0.450 7.902 8.280 0.260 0.084 0.548 394 G N -2.226 106.298 108.800 -0.460 0.000 2.848 394 G HA2 -0.153 3.750 3.960 -0.095 0.000 0.208 394 G HA3 -0.153 3.672 3.960 -0.225 0.000 0.208 394 G C -0.511 174.262 174.900 -0.211 0.000 1.152 394 G CA -0.574 44.387 45.100 -0.232 0.000 0.789 394 G HN 0.220 7.966 8.290 -0.832 0.045 0.531 395 K N -0.433 119.926 120.400 -0.068 0.000 2.485 395 K HA -0.346 3.869 4.320 -0.175 0.000 0.277 395 K C -0.357 176.110 176.600 -0.222 0.000 0.990 395 K CA 1.109 57.358 56.287 -0.063 0.000 0.994 395 K CB 0.186 32.868 32.500 0.302 0.000 0.906 395 K HN -0.727 7.341 8.250 0.012 0.189 0.488 396 G N 1.008 109.577 108.800 -0.384 0.000 4.359 396 G HA2 -0.030 3.595 3.960 -0.559 0.000 0.184 396 G HA3 -0.030 3.699 3.960 -0.386 0.000 0.184 396 G C -2.037 172.295 174.900 -0.948 0.000 1.095 396 G CA 0.433 45.192 45.100 -0.567 0.000 0.970 396 G HN 0.369 8.404 8.290 -0.424 0.000 0.317 397 Y N -3.538 116.514 120.300 -0.414 0.000 3.068 397 Y HA 0.224 4.647 4.550 -0.210 0.000 0.302 397 Y C -0.856 174.877 175.900 -0.279 0.000 1.610 397 Y CA -2.012 55.917 58.100 -0.286 0.000 1.078 397 Y CB 2.540 40.861 38.460 -0.232 0.000 1.418 397 Y HN -0.425 7.628 8.280 -0.378 0.000 0.525 398 N N 2.844 121.608 118.700 0.106 0.000 2.908 398 N HA 0.238 5.023 4.740 0.075 0.000 0.316 398 N C -0.843 174.886 175.510 0.365 0.000 1.619 398 N CA -0.918 52.228 53.050 0.160 0.000 1.045 398 N CB 0.686 39.276 38.487 0.171 0.000 1.357 398 N HN 0.167 8.595 8.380 0.213 0.080 0.501 399 W N 0.796 122.122 121.300 0.044 0.000 1.534 399 W HA 0.316 5.140 4.660 0.055 -0.131 0.520 399 W C -1.280 175.219 176.519 -0.035 0.000 0.682 399 W CA -3.900 53.449 57.345 0.005 0.000 2.176 399 W CB -2.862 26.553 29.460 -0.075 0.000 1.620 399 W HN -0.610 7.614 8.180 0.164 0.054 0.206 400 G N 1.266 110.223 108.800 0.260 0.000 2.671 400 G HA2 0.425 4.311 3.960 -0.124 0.000 0.275 400 G HA3 0.425 4.353 3.960 -0.055 0.000 0.275 400 G C -2.363 172.505 174.900 -0.054 0.000 1.368 400 G CA -1.458 43.637 45.100 -0.009 0.000 1.044 400 G HN 0.102 8.600 8.290 0.408 0.038 0.543 401 N N -3.147 115.353 118.700 -0.334 0.000 2.331 401 N HA 0.623 5.590 4.740 0.103 -0.166 0.280 401 N C -1.603 173.590 175.510 -0.527 0.000 1.155 401 N CA -0.722 52.216 53.050 -0.186 0.000 0.822 401 N CB 4.954 43.416 38.487 -0.042 0.000 1.619 401 N HN -0.196 7.890 8.380 -0.491 0.000 0.476 402 Y N -1.564 118.768 120.300 0.053 0.000 2.333 402 Y HA 0.306 5.036 4.550 0.044 -0.153 0.324 402 Y C -0.508 175.413 175.900 0.035 0.000 1.033 402 Y CA -1.139 56.984 58.100 0.037 0.000 1.224 402 Y CB 2.232 40.698 38.460 0.010 0.000 1.120 402 Y HN 0.436 8.870 8.280 0.334 0.047 0.457 403 N N 5.984 124.762 118.700 0.130 0.000 2.732 403 N HA 0.116 4.918 4.740 0.103 0.000 0.247 403 N C -1.889 173.661 175.510 0.067 0.000 1.305 403 N CA 0.635 53.741 53.050 0.093 0.000 0.762 403 N CB 1.562 40.092 38.487 0.071 0.000 1.361 403 N HN 0.300 8.827 8.380 0.086 -0.096 0.545 404 T N 0.275 114.871 114.554 0.070 0.000 2.792 404 T HA 0.093 4.469 4.350 0.043 0.000 0.303 404 T C -0.176 174.551 174.700 0.046 0.000 1.310 404 T CA -1.388 60.744 62.100 0.052 0.000 1.007 404 T CB 1.655 70.555 68.868 0.054 0.000 1.335 404 T HN -0.534 7.755 8.240 0.083 0.000 0.504 405 E N -0.407 119.814 120.200 0.036 0.000 2.204 405 E HA -0.065 4.303 4.350 0.029 0.000 0.194 405 E C -0.032 176.586 176.600 0.030 0.000 0.989 405 E CA 2.052 58.470 56.400 0.030 0.000 0.824 405 E CB 0.345 30.059 29.700 0.024 0.000 0.756 405 E HN 0.493 8.873 8.360 0.033 0.000 0.477 406 T N -1.439 113.136 114.554 0.034 0.000 3.556 406 T HA 0.020 4.386 4.350 0.028 0.000 0.204 406 T C -1.058 173.670 174.700 0.047 0.000 0.896 406 T CA 0.435 62.555 62.100 0.034 0.000 1.380 406 T CB 0.910 69.795 68.868 0.028 0.000 1.584 406 T HN -0.567 7.668 8.240 0.037 0.027 0.411 407 Q N 0.053 119.889 119.800 0.060 0.000 3.793 407 Q HA 0.023 4.428 4.340 0.108 0.000 0.167 407 Q C -1.937 174.136 176.000 0.122 0.000 0.828 407 Q CA 0.139 55.999 55.803 0.094 0.000 0.847 407 Q CB 0.766 29.549 28.738 0.075 0.000 1.498 407 Q HN 0.026 8.328 8.270 0.053 0.000 0.471 408 K N 0.529 121.005 120.400 0.126 0.000 2.211 408 K HA 0.509 5.079 4.320 0.113 -0.182 0.237 408 K C -1.949 174.720 176.600 0.115 0.000 1.002 408 K CA -1.925 54.429 56.287 0.111 0.000 0.885 408 K CB 3.617 36.153 32.500 0.060 0.000 1.136 408 K HN 0.550 8.871 8.250 0.119 0.000 0.448 409 c N 1.676 120.312 118.600 0.060 0.000 2.432 409 c HA 0.679 5.128 4.570 -0.537 -0.201 0.334 409 c C -1.447 172.557 174.090 -0.143 0.000 1.155 409 c CA -1.687 54.521 56.329 -0.202 0.000 1.335 409 c CB 1.353 43.831 42.510 -0.052 0.000 1.964 409 c HN 0.359 8.640 8.230 0.119 0.020 0.444 410 E N 8.871 128.943 120.200 -0.213 0.000 2.151 410 E HA 0.562 5.099 4.350 -0.034 -0.208 0.275 410 E C -1.914 174.675 176.600 -0.019 0.000 0.936 410 E CA -1.384 54.972 56.400 -0.073 0.000 0.777 410 E CB 3.158 32.825 29.700 -0.054 0.000 1.108 410 E HN 0.532 8.689 8.360 -0.338 0.000 0.401 411 I N 2.805 123.416 120.570 0.070 0.000 2.686 411 I HA 0.281 4.425 4.170 -0.044 0.000 0.295 411 I C -2.544 173.713 176.117 0.234 0.000 1.114 411 I CA -1.570 59.768 61.300 0.063 0.000 1.038 411 I CB 3.548 41.533 38.000 -0.025 0.000 1.238 411 I HN -0.145 8.098 8.210 0.055 0.000 0.420 412 F N 6.154 125.983 119.950 -0.202 0.000 2.201 412 F HA 0.361 4.868 4.527 -0.034 0.000 0.383 412 F C -1.999 173.651 175.800 -0.249 0.000 0.855 412 F CA 0.169 58.084 58.000 -0.140 0.000 0.989 412 F CB 1.223 40.141 39.000 -0.137 0.000 1.171 412 F HN 0.560 8.457 8.300 -0.671 0.000 0.591 413 N N -1.490 116.082 118.700 -1.879 0.000 3.405 413 N HA 0.039 3.590 4.740 -1.981 0.000 0.292 413 N C -2.298 171.867 175.510 -2.241 0.000 1.456 413 N CA -0.316 51.627 53.050 -1.845 0.000 0.861 413 N CB 2.561 40.593 38.487 -0.759 0.000 1.643 413 N HN -0.619 5.841 8.380 -3.201 0.000 0.474 414 V N 0.034 118.911 119.914 -1.729 0.000 3.032 414 V HA -0.058 3.567 4.120 -0.824 0.000 0.307 414 V C -0.263 175.497 176.094 -0.557 0.000 1.097 414 V CA -0.230 61.548 62.300 -0.871 0.000 1.191 414 V CB 1.107 32.738 31.823 -0.321 0.000 0.964 414 V HN 0.087 7.349 8.190 -1.546 0.000 0.494 415 K N 5.838 126.053 120.400 -0.309 0.000 2.402 415 K HA -0.038 4.268 4.320 -0.023 0.000 0.279 415 K C -1.903 174.667 176.600 -0.051 0.000 1.082 415 K CA -0.887 55.336 56.287 -0.106 0.000 1.080 415 K CB -1.371 31.094 32.500 -0.059 0.000 0.899 415 K HN 0.079 8.172 8.250 -0.263 0.000 0.469 416 P HA 0.093 4.499 4.420 -0.023 0.000 0.312 416 P C -0.924 176.358 177.300 -0.029 0.000 1.308 416 P CA -0.794 62.303 63.100 -0.005 0.000 0.743 416 P CB 0.330 32.044 31.700 0.024 0.000 1.364 417 T N -1.777 112.750 114.554 -0.046 0.000 3.379 417 T HA 0.138 4.467 4.350 -0.036 0.000 0.274 417 T C -0.722 173.928 174.700 -0.085 0.000 1.555 417 T CA -1.125 60.946 62.100 -0.048 0.000 1.297 417 T CB -1.920 66.927 68.868 -0.034 0.000 1.132 417 T HN -0.136 8.076 8.240 -0.046 0.000 0.722 418 c N 1.620 120.144 118.600 -0.126 0.000 2.595 418 c HA 0.282 4.712 4.570 -0.232 0.000 0.338 418 c C -0.422 173.562 174.090 -0.176 0.000 1.219 418 c CA -2.216 53.972 56.329 -0.235 0.000 1.811 418 c CB 2.217 44.499 42.510 -0.380 0.000 2.313 418 c HN -0.588 7.523 8.230 -0.101 0.059 0.499 419 L N 5.421 126.530 121.223 -0.190 0.000 2.873 419 L HA 0.135 4.491 4.340 0.026 0.000 0.236 419 L C -0.939 175.926 176.870 -0.009 0.000 1.375 419 L CA 0.030 54.879 54.840 0.014 0.000 1.239 419 L CB -2.258 39.976 42.059 0.292 0.000 1.603 419 L HN 0.551 8.577 8.230 -0.341 0.000 0.430 420 I N -2.017 118.493 120.570 -0.100 0.000 2.882 420 I HA 0.027 4.192 4.170 -0.008 0.000 0.316 420 I C -2.127 173.948 176.117 -0.071 0.000 1.500 420 I CA -0.364 60.888 61.300 -0.080 0.000 0.808 420 I CB 1.627 39.519 38.000 -0.180 0.000 1.803 420 I HN -0.538 7.513 8.210 -0.125 0.085 0.658 421 N N 1.307 119.987 118.700 -0.033 0.000 2.442 421 N HA -0.031 4.718 4.740 0.015 0.000 0.265 421 N C -0.930 174.593 175.510 0.021 0.000 1.138 421 N CA 0.485 53.536 53.050 0.002 0.000 0.956 421 N CB 0.353 38.843 38.487 0.004 0.000 1.067 421 N HN -0.028 8.336 8.380 -0.027 0.000 0.474 422 N N 3.660 122.380 118.700 0.033 0.000 2.514 422 N HA 0.074 4.843 4.740 0.049 0.000 0.299 422 N C -0.669 174.891 175.510 0.082 0.000 1.292 422 N CA -0.420 52.660 53.050 0.049 0.000 0.963 422 N CB 3.025 41.528 38.487 0.027 0.000 1.124 422 N HN 0.177 8.581 8.380 0.040 0.000 0.580 423 S N -0.044 115.735 115.700 0.132 0.000 2.670 423 S HA -0.094 4.454 4.470 0.130 0.000 0.328 423 S C 0.388 175.129 174.600 0.234 0.000 1.179 423 S CA 0.864 59.171 58.200 0.178 0.000 1.194 423 S CB -0.555 62.775 63.200 0.216 0.000 1.359 423 S HN -0.256 8.035 8.310 0.143 0.104 0.555 424 S N 9.064 124.858 115.700 0.156 0.000 2.558 424 S HA 0.066 5.032 4.470 0.127 -0.420 0.291 424 S C -0.232 174.531 174.600 0.272 0.000 1.306 424 S CA 1.903 60.194 58.200 0.153 0.000 1.056 424 S CB 0.512 63.750 63.200 0.062 0.000 0.836 424 S HN -0.225 8.150 8.310 0.108 0.000 0.504 425 Y N 5.688 126.076 120.300 0.148 0.000 2.422 425 Y HA 0.125 4.734 4.550 0.097 0.000 0.344 425 Y C -1.867 174.122 175.900 0.148 0.000 1.097 425 Y CA -0.567 57.626 58.100 0.154 0.000 1.307 425 Y CB 2.375 40.990 38.460 0.258 0.000 1.102 425 Y HN 0.060 8.522 8.280 0.305 0.000 0.520 426 I N 7.984 128.467 120.570 -0.145 0.000 2.294 426 I HA 0.121 4.365 4.170 0.123 0.000 0.295 426 I C -0.867 175.072 176.117 -0.296 0.000 1.098 426 I CA 0.484 61.726 61.300 -0.096 0.000 1.277 426 I CB -0.834 37.100 38.000 -0.110 0.000 1.434 426 I HN 0.122 8.218 8.210 -0.190 0.000 0.498 427 A N 8.151 130.915 122.820 -0.094 0.000 2.532 427 A HA 0.215 4.504 4.320 -0.053 0.000 0.296 427 A C -0.726 176.995 177.584 0.228 0.000 1.058 427 A CA -0.273 51.756 52.037 -0.013 0.000 0.729 427 A CB 2.128 20.995 19.000 -0.221 0.000 1.285 427 A HN -0.237 7.983 8.150 0.117 0.000 0.396 428 T N 1.887 116.614 114.554 0.289 0.000 2.496 428 T HA -0.149 4.302 4.350 0.063 -0.063 0.254 428 T C -0.046 174.716 174.700 0.104 0.000 1.161 428 T CA 3.245 65.419 62.100 0.124 0.000 1.231 428 T CB 0.154 69.034 68.868 0.021 0.000 0.866 428 T HN 0.332 8.817 8.240 0.408 0.000 0.396 429 T N -3.576 111.033 114.554 0.092 0.000 3.755 429 T HA 0.182 4.603 4.350 0.118 0.000 0.327 429 T C -0.959 173.789 174.700 0.080 0.000 0.801 429 T CA -0.789 61.363 62.100 0.087 0.000 1.026 429 T CB 1.250 70.142 68.868 0.041 0.000 1.040 429 T HN -0.618 7.672 8.240 0.083 0.000 0.470 430 A N 5.607 128.489 122.820 0.104 0.000 2.019 430 A HA -0.042 4.317 4.320 0.065 0.000 0.219 430 A C -0.284 177.330 177.584 0.049 0.000 1.164 430 A CA 1.688 53.771 52.037 0.076 0.000 0.644 430 A CB 0.026 19.085 19.000 0.098 0.000 0.805 430 A HN 0.722 8.960 8.150 0.148 0.000 0.449 431 L N -2.896 118.357 121.223 0.049 0.000 2.614 431 L HA 0.267 4.623 4.340 0.027 0.000 0.264 431 L C -1.196 175.708 176.870 0.057 0.000 0.940 431 L CA 0.443 55.304 54.840 0.036 0.000 0.903 431 L CB 1.192 43.263 42.059 0.020 0.000 1.306 431 L HN -0.633 7.610 8.230 0.061 0.024 0.410 432 S N 2.574 118.311 115.700 0.063 0.000 2.810 432 S HA 0.228 4.790 4.470 0.154 0.000 0.315 432 S C -0.612 174.080 174.600 0.153 0.000 1.138 432 S CA -0.906 57.367 58.200 0.121 0.000 0.889 432 S CB 1.359 64.610 63.200 0.085 0.000 1.236 432 S HN -0.161 8.174 8.310 0.042 0.000 0.548 433 H N 0.997 120.088 119.070 0.034 0.000 2.511 433 H HA 0.114 4.680 4.556 0.015 0.000 0.346 433 H C -1.487 173.864 175.328 0.037 0.000 1.128 433 H CA -1.540 54.531 56.048 0.039 0.000 1.342 433 H CB 1.151 30.968 29.762 0.092 0.000 1.470 433 H HN 0.483 8.966 8.280 0.338 0.000 0.546 434 P HA -0.094 4.350 4.420 0.041 0.000 0.215 434 P C 0.419 177.770 177.300 0.084 0.000 1.157 434 P CA 1.835 64.962 63.100 0.046 0.000 0.856 434 P CB 0.720 32.421 31.700 0.002 0.000 0.786 435 I N -1.720 118.920 120.570 0.117 0.000 2.500 435 I HA -0.174 4.054 4.170 0.096 0.000 0.252 435 I C 0.937 177.141 176.117 0.144 0.000 1.142 435 I CA 1.456 62.832 61.300 0.126 0.000 1.451 435 I CB 0.027 38.113 38.000 0.143 0.000 1.093 435 I HN -0.071 8.210 8.210 0.119 0.000 0.430 436 E N 0.000 120.320 120.200 0.199 0.000 2.725 436 E HA 0.000 4.420 4.350 0.116 0.000 0.291 436 E CA 0.000 56.493 56.400 0.156 0.000 0.976 436 E CB 0.000 29.824 29.700 0.207 0.000 0.812 436 E HN 0.000 8.525 8.360 0.274 0.000 0.440