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 2kki_1_A DATA FIRST_RESID 9 DATA SEQUENCE NVKYNFMRII KYEFILNDAL NQSIIRANDQ YLTAAALHNL DEAVKFDMGA DATA SEQUENCE YKSSKDDAKI TVILRISKTQ LYVTAQDEDQ PVLLKEMPEI PKTITGSETN DATA SEQUENCE LLFFWETHGT KNYFTSVAHP NLFIATKQDY WVCLAGGPPS ITDFQILENQ DATA SEQUENCE A 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 9 N HA 0.000 4.754 4.740 0.023 0.000 0.220 9 N C 0.000 175.523 175.510 0.021 0.000 1.280 9 N CA 0.000 53.064 53.050 0.024 0.000 0.885 9 N CB 0.000 38.517 38.487 0.049 0.000 1.341 10 V N 3.283 123.229 119.914 0.054 0.000 2.614 10 V HA 0.075 4.211 4.120 0.026 0.000 0.291 10 V C -0.723 175.403 176.094 0.053 0.000 1.049 10 V CA -0.073 62.262 62.300 0.059 0.000 1.038 10 V CB 0.783 32.660 31.823 0.089 0.000 0.980 10 V HN 0.215 8.447 8.190 0.071 0.000 0.481 11 K N 6.124 126.496 120.400 -0.046 0.000 2.123 11 K HA 0.246 4.321 4.320 -0.603 -0.116 0.259 11 K C -0.873 175.655 176.600 -0.121 0.000 0.960 11 K CA -1.705 54.413 56.287 -0.282 0.000 0.872 11 K CB 1.072 33.417 32.500 -0.258 0.000 1.079 11 K HN -0.191 8.046 8.250 -0.021 0.000 0.440 12 Y N -0.544 119.822 120.300 0.111 0.000 2.434 12 Y HA 0.223 4.959 4.550 0.164 -0.088 0.341 12 Y C -0.477 175.564 175.900 0.234 0.000 0.965 12 Y CA -2.864 55.365 58.100 0.215 0.000 1.205 12 Y CB -0.856 37.829 38.460 0.375 0.000 1.121 12 Y HN 0.016 7.368 8.280 -1.547 0.000 0.507 13 N N 2.297 121.146 118.700 0.248 0.000 2.405 13 N HA 0.275 5.138 4.740 0.148 -0.034 0.299 13 N C -0.787 174.886 175.510 0.272 0.000 1.075 13 N CA -1.780 51.384 53.050 0.190 0.000 0.884 13 N CB 2.671 41.221 38.487 0.105 0.000 1.194 13 N HN 0.588 9.038 8.380 0.246 0.078 0.491 14 F N 3.051 123.081 119.950 0.134 0.000 2.578 14 F HA -0.162 4.530 4.527 0.276 0.000 0.376 14 F C -1.154 174.728 175.800 0.136 0.000 1.085 14 F CA 1.925 60.026 58.000 0.168 0.000 1.260 14 F CB 0.913 39.975 39.000 0.103 0.000 1.095 14 F HN -0.126 8.273 8.300 0.351 0.111 0.573 15 M N 8.103 127.398 119.600 -0.508 0.000 2.369 15 M HA -0.026 4.397 4.480 -0.095 0.000 0.254 15 M C -0.790 175.316 176.300 -0.322 0.000 1.136 15 M CA 2.004 57.130 55.300 -0.290 0.000 1.190 15 M CB 1.571 34.036 32.600 -0.226 0.000 1.289 15 M HN 0.521 8.202 8.290 -1.014 0.000 0.468 16 R N -5.025 115.118 120.500 -0.595 0.000 2.634 16 R HA 0.286 4.591 4.340 -0.058 0.000 0.263 16 R C -1.961 174.230 176.300 -0.181 0.000 1.060 16 R CA -1.319 54.639 56.100 -0.236 0.000 0.898 16 R CB 1.052 31.298 30.300 -0.090 0.000 1.253 16 R HN -0.626 7.040 8.270 -1.006 0.000 0.461 17 I N -1.311 119.354 120.570 0.159 0.000 2.363 17 I HA 0.139 4.593 4.170 0.474 0.000 0.292 17 I C -1.057 175.159 176.117 0.165 0.000 1.075 17 I CA 0.058 61.528 61.300 0.283 0.000 1.333 17 I CB -0.074 38.084 38.000 0.264 0.000 1.415 17 I HN 0.132 8.444 8.210 0.169 0.000 0.502 18 I N 6.893 127.548 120.570 0.143 0.000 5.395 18 I HA 0.079 4.295 4.170 0.077 0.000 0.168 18 I C 0.137 176.323 176.117 0.114 0.000 1.421 18 I CA -0.516 60.829 61.300 0.075 0.000 1.273 18 I CB 0.948 38.928 38.000 -0.035 0.000 1.691 18 I HN -0.187 8.134 8.210 0.185 0.000 0.777 19 K N -1.942 118.467 120.400 0.014 0.000 2.166 19 K HA 0.250 4.661 4.320 0.151 0.000 0.245 19 K C -1.954 174.653 176.600 0.012 0.000 0.967 19 K CA -0.749 55.564 56.287 0.043 0.000 0.863 19 K CB 2.319 34.734 32.500 -0.141 0.000 1.107 19 K HN -0.057 8.141 8.250 -0.088 0.000 0.436 20 Y N -5.100 115.210 120.300 0.017 0.000 2.609 20 Y HA 0.424 4.833 4.550 -0.506 -0.162 0.336 20 Y C -0.988 174.752 175.900 -0.266 0.000 1.129 20 Y CA -1.587 56.374 58.100 -0.230 0.000 1.040 20 Y CB 2.504 40.858 38.460 -0.177 0.000 1.310 20 Y HN -0.336 7.899 8.280 -0.075 0.000 0.460 21 E N -0.890 119.206 120.200 -0.174 0.000 2.476 21 E HA -0.398 3.884 4.350 -0.112 0.000 0.251 21 E C -2.109 174.244 176.600 -0.412 0.000 1.130 21 E CA 1.416 57.677 56.400 -0.231 0.000 0.736 21 E CB -1.407 28.177 29.700 -0.194 0.000 1.298 21 E HN 0.338 8.899 8.360 -0.127 -0.277 0.400 22 F N -4.952 114.912 119.950 -0.144 0.000 2.450 22 F HA 0.162 4.686 4.527 -0.005 0.000 0.328 22 F C -0.862 175.067 175.800 0.214 0.000 1.068 22 F CA -0.691 57.331 58.000 0.038 0.000 1.007 22 F CB 2.814 41.881 39.000 0.111 0.000 1.251 22 F HN -0.947 7.268 8.300 -0.113 0.017 0.492 23 I N -0.335 120.470 120.570 0.390 0.000 2.315 23 I HA 0.100 4.406 4.170 0.225 0.000 0.291 23 I C -1.520 174.745 176.117 0.247 0.000 1.006 23 I CA -1.957 59.497 61.300 0.256 0.000 1.265 23 I CB 0.234 38.329 38.000 0.159 0.000 1.387 23 I HN 0.450 8.924 8.210 0.440 0.000 0.475 24 L N 9.179 130.510 121.223 0.179 0.000 2.264 24 L HA 0.534 5.130 4.340 0.061 -0.218 0.289 24 L C -1.731 175.251 176.870 0.187 0.000 1.044 24 L CA -1.225 53.665 54.840 0.084 0.000 0.807 24 L CB 1.694 43.638 42.059 -0.192 0.000 1.192 24 L HN 0.447 8.782 8.230 0.176 0.000 0.425 25 N N 5.670 124.491 118.700 0.201 0.000 2.229 25 N HA 0.434 5.436 4.740 0.110 -0.196 0.298 25 N C -1.424 174.114 175.510 0.046 0.000 1.114 25 N CA -0.985 52.137 53.050 0.120 0.000 0.776 25 N CB 4.740 43.269 38.487 0.071 0.000 1.501 25 N HN -0.162 8.332 8.380 0.190 0.000 0.474 26 D N 0.991 121.324 120.400 -0.111 0.000 2.506 26 D HA 0.184 4.752 4.640 -0.296 -0.106 0.272 26 D C -0.387 175.841 176.300 -0.120 0.000 1.214 26 D CA -1.313 52.539 54.000 -0.246 0.000 1.067 26 D CB 1.157 41.731 40.800 -0.376 0.000 1.117 26 D HN -0.427 7.889 8.370 -0.090 0.000 0.578 27 A N -1.769 120.981 122.820 -0.116 0.000 2.067 27 A HA -0.162 4.127 4.320 -0.052 0.000 0.219 27 A C 0.891 178.445 177.584 -0.050 0.000 1.158 27 A CA 2.268 54.268 52.037 -0.062 0.000 0.661 27 A CB -0.611 18.369 19.000 -0.034 0.000 0.801 27 A HN 0.375 8.433 8.150 -0.153 0.000 0.452 28 L N -4.591 116.591 121.223 -0.068 0.000 2.376 28 L HA -0.159 4.154 4.340 -0.045 0.000 0.219 28 L C -0.467 176.377 176.870 -0.043 0.000 1.133 28 L CA 0.206 55.013 54.840 -0.056 0.000 0.816 28 L CB -0.563 41.454 42.059 -0.070 0.000 0.933 28 L HN -0.403 7.928 8.230 -0.097 -0.159 0.449 29 N N -3.191 115.483 118.700 -0.044 0.000 2.610 29 N HA -0.406 4.444 4.740 -0.018 -0.121 0.271 29 N C -1.718 173.786 175.510 -0.011 0.000 1.146 29 N CA 1.206 54.245 53.050 -0.020 0.000 0.711 29 N CB -1.681 36.804 38.487 -0.003 0.000 0.883 29 N HN -0.605 7.599 8.380 -0.062 0.139 0.548 30 Q N -1.290 118.500 119.800 -0.017 0.000 2.320 30 Q HA 0.359 4.736 4.340 0.012 -0.030 0.268 30 Q C -0.602 175.419 176.000 0.036 0.000 1.023 30 Q CA -2.183 53.622 55.803 0.003 0.000 0.744 30 Q CB 2.816 31.544 28.738 -0.017 0.000 1.246 30 Q HN 0.754 9.534 8.270 -0.042 -0.535 0.462 31 S N 4.108 119.842 115.700 0.057 0.000 2.498 31 S HA 0.197 4.903 4.470 0.106 -0.173 0.281 31 S C 1.025 175.683 174.600 0.096 0.000 1.265 31 S CA -0.641 57.610 58.200 0.086 0.000 1.071 31 S CB 0.014 63.262 63.200 0.080 0.000 0.894 31 S HN 0.462 8.705 8.310 0.049 0.096 0.491 32 I N 1.920 122.571 120.570 0.134 0.000 2.389 32 I HA 0.085 4.332 4.170 0.128 0.000 0.295 32 I C -1.567 174.616 176.117 0.110 0.000 1.117 32 I CA 0.057 61.444 61.300 0.145 0.000 1.317 32 I CB -1.271 36.868 38.000 0.233 0.000 1.431 32 I HN 0.168 8.478 8.210 0.167 0.000 0.521 33 I N 7.118 127.747 120.570 0.098 0.000 2.488 33 I HA 0.157 4.455 4.170 0.076 -0.083 0.299 33 I C -1.373 174.799 176.117 0.091 0.000 0.984 33 I CA -1.375 59.975 61.300 0.084 0.000 1.250 33 I CB 2.466 40.509 38.000 0.073 0.000 1.389 33 I HN 0.026 8.295 8.210 0.099 0.000 0.488 34 R N 5.318 125.864 120.500 0.076 0.000 2.248 34 R HA 0.007 4.406 4.340 0.097 0.000 0.328 34 R C -0.941 175.409 176.300 0.084 0.000 1.067 34 R CA 0.144 56.292 56.100 0.079 0.000 0.924 34 R CB -0.704 29.629 30.300 0.055 0.000 1.013 34 R HN 0.253 8.561 8.270 0.064 0.000 0.454 35 A N 6.415 129.301 122.820 0.110 0.000 1.997 35 A HA 0.060 4.433 4.320 0.089 0.000 0.212 35 A C -0.396 177.249 177.584 0.101 0.000 1.178 35 A CA 0.728 52.830 52.037 0.108 0.000 0.698 35 A CB 0.904 19.985 19.000 0.136 0.000 0.842 35 A HN 0.433 8.662 8.150 0.132 0.000 0.458 36 N N -3.117 115.650 118.700 0.112 0.000 2.647 36 N HA 0.140 4.924 4.740 0.073 0.000 0.266 36 N C -1.917 173.623 175.510 0.050 0.000 1.373 36 N CA -0.491 52.614 53.050 0.092 0.000 0.807 36 N CB 2.405 40.978 38.487 0.144 0.000 1.513 36 N HN -0.372 8.084 8.380 0.128 0.000 0.505 37 D N -1.250 119.162 120.400 0.019 0.000 2.378 37 D HA -0.085 4.557 4.640 0.002 0.000 0.227 37 D C -0.360 175.897 176.300 -0.071 0.000 1.012 37 D CA 2.081 56.075 54.000 -0.011 0.000 0.905 37 D CB -0.019 40.777 40.800 -0.007 0.000 0.895 37 D HN 0.247 8.633 8.370 0.028 0.000 0.532 38 Q N -3.327 116.388 119.800 -0.142 0.000 2.342 38 Q HA 0.065 4.228 4.340 -0.296 0.000 0.261 38 Q C -1.743 173.894 176.000 -0.606 0.000 0.841 38 Q CA 0.058 55.620 55.803 -0.402 0.000 0.969 38 Q CB 2.364 30.765 28.738 -0.561 0.000 1.136 38 Q HN -0.551 7.819 8.270 -0.069 -0.142 0.528 39 Y N -3.904 116.403 120.300 0.010 0.000 2.499 39 Y HA 0.243 4.804 4.550 0.020 0.000 0.347 39 Y C -1.584 174.360 175.900 0.073 0.000 0.987 39 Y CA -1.196 56.916 58.100 0.020 0.000 1.044 39 Y CB 2.663 41.102 38.460 -0.034 0.000 1.245 39 Y HN -0.846 7.335 8.280 -0.000 0.098 0.461 40 L N 1.452 122.846 121.223 0.285 0.000 2.410 40 L HA 0.570 5.102 4.340 0.185 -0.081 0.270 40 L C -1.882 175.149 176.870 0.269 0.000 0.983 40 L CA -0.906 54.068 54.840 0.223 0.000 0.822 40 L CB 3.797 45.956 42.059 0.168 0.000 1.285 40 L HN 0.478 8.919 8.230 0.350 0.000 0.409 41 T N 2.393 117.075 114.554 0.212 0.000 2.841 41 T HA 0.471 4.962 4.350 0.235 0.000 0.283 41 T C -1.334 173.446 174.700 0.133 0.000 1.000 41 T CA -2.304 59.913 62.100 0.194 0.000 0.977 41 T CB 2.335 71.308 68.868 0.177 0.000 0.979 41 T HN 0.097 8.442 8.240 0.175 0.000 0.446 42 A N 4.877 127.762 122.820 0.108 0.000 2.310 42 A HA 0.166 4.664 4.320 0.093 -0.121 0.299 42 A C -1.546 176.061 177.584 0.038 0.000 1.147 42 A CA -1.228 50.855 52.037 0.075 0.000 0.818 42 A CB 1.025 20.058 19.000 0.056 0.000 1.096 42 A HN 0.160 8.376 8.150 0.110 0.000 0.495 43 A N 2.399 125.243 122.820 0.040 0.000 2.459 43 A HA 0.307 4.783 4.320 0.003 -0.155 0.296 43 A C -2.019 175.582 177.584 0.029 0.000 1.039 43 A CA -0.907 51.144 52.037 0.023 0.000 0.698 43 A CB 3.417 22.434 19.000 0.029 0.000 1.261 43 A HN 0.476 8.533 8.150 0.055 0.126 0.405 44 A N 5.381 128.212 122.820 0.019 0.000 2.545 44 A HA 0.023 4.489 4.320 0.030 -0.128 0.253 44 A C 0.007 177.623 177.584 0.054 0.000 1.074 44 A CA 0.737 52.792 52.037 0.030 0.000 0.760 44 A CB -0.204 18.808 19.000 0.021 0.000 1.005 44 A HN 0.215 8.607 8.150 0.004 -0.239 0.506 45 L N 0.274 121.535 121.223 0.063 0.000 2.464 45 L HA 0.066 4.565 4.340 0.080 -0.110 0.264 45 L C -0.451 176.493 176.870 0.123 0.000 1.199 45 L CA 0.590 55.477 54.840 0.079 0.000 0.818 45 L CB 0.610 42.706 42.059 0.061 0.000 1.102 45 L HN -0.364 7.900 8.230 0.055 0.000 0.473 46 H N 2.468 121.548 119.070 0.017 0.000 3.899 46 H HA 0.190 4.754 4.556 0.013 0.000 0.260 46 H C 0.206 175.543 175.328 0.015 0.000 1.122 46 H CA 0.189 56.245 56.048 0.013 0.000 1.165 46 H CB 1.706 31.473 29.762 0.009 0.000 1.503 46 H HN 1.101 9.985 8.280 0.145 -0.517 0.671 47 N N -0.659 118.057 118.700 0.027 0.000 2.336 47 N HA -0.014 4.691 4.740 -0.058 0.000 0.189 47 N C 0.418 175.913 175.510 -0.025 0.000 1.113 47 N CA -0.517 52.525 53.050 -0.014 0.000 0.858 47 N CB 0.512 39.018 38.487 0.032 0.000 0.970 47 N HN 0.092 9.020 8.380 0.093 -0.492 0.471 48 L N -3.882 117.332 121.223 -0.015 0.000 3.461 48 L HA -0.503 3.851 4.340 0.022 0.000 0.094 48 L C -0.965 175.925 176.870 0.033 0.000 4.424 48 L CA 2.799 57.645 54.840 0.011 0.000 0.523 48 L CB -1.297 40.762 42.059 0.001 0.000 3.542 48 L HN 0.030 8.233 8.230 -0.015 0.018 0.792 49 D N -0.611 119.802 120.400 0.020 0.000 2.470 49 D HA -0.034 4.628 4.640 0.036 0.000 0.226 49 D C -0.667 175.650 176.300 0.029 0.000 1.196 49 D CA 0.741 54.754 54.000 0.022 0.000 0.979 49 D CB -0.575 40.223 40.800 -0.002 0.000 1.059 49 D HN -0.149 8.173 8.370 0.006 0.052 0.515 50 E N 1.871 122.097 120.200 0.043 0.000 2.608 50 E HA 0.064 4.437 4.350 0.038 0.000 0.204 50 E C -0.918 175.714 176.600 0.052 0.000 0.884 50 E CA -0.007 56.421 56.400 0.045 0.000 1.533 50 E CB 2.189 31.920 29.700 0.052 0.000 1.559 50 E HN -0.265 8.127 8.360 0.053 0.000 0.864 51 A N 0.172 123.030 122.820 0.064 0.000 2.287 51 A HA 0.073 4.434 4.320 0.069 0.000 0.273 51 A C -1.069 176.556 177.584 0.069 0.000 1.091 51 A CA -0.269 51.812 52.037 0.073 0.000 0.817 51 A CB 1.700 20.755 19.000 0.091 0.000 1.069 51 A HN -0.378 7.813 8.150 0.067 0.000 0.492 52 V N -3.025 116.929 119.914 0.067 0.000 2.572 52 V HA -0.030 4.118 4.120 0.048 0.000 0.291 52 V C -0.977 175.168 176.094 0.085 0.000 1.039 52 V CA 0.056 62.391 62.300 0.059 0.000 1.055 52 V CB -0.257 31.593 31.823 0.046 0.000 0.969 52 V HN -0.340 7.892 8.190 0.070 0.000 0.482 53 K N 5.316 125.764 120.400 0.080 0.000 2.201 53 K HA 0.435 5.051 4.320 0.223 -0.163 0.278 53 K C -0.084 176.591 176.600 0.125 0.000 1.027 53 K CA -1.042 55.321 56.287 0.127 0.000 0.909 53 K CB 1.358 33.885 32.500 0.043 0.000 1.062 53 K HN 0.095 8.374 8.250 0.048 0.000 0.465 54 F N 2.971 122.886 119.950 -0.058 0.000 2.411 54 F HA 1.143 5.753 4.527 -0.157 -0.177 0.324 54 F C -1.624 174.146 175.800 -0.050 0.000 1.086 54 F CA -3.358 54.568 58.000 -0.124 0.000 1.028 54 F CB 2.545 41.405 39.000 -0.233 0.000 1.284 54 F HN -0.168 8.557 8.300 0.709 0.000 0.501 55 D N -0.226 119.914 120.400 -0.433 0.000 2.863 55 D HA 0.355 4.687 4.640 -0.742 -0.137 0.245 55 D C -1.670 174.468 176.300 -0.270 0.000 1.211 55 D CA -0.202 53.519 54.000 -0.464 0.000 0.888 55 D CB 3.540 44.239 40.800 -0.169 0.000 1.483 55 D HN 0.409 8.570 8.370 -0.184 0.099 0.533 56 M N 4.293 123.732 119.600 -0.268 0.000 2.268 56 M HA 0.928 5.836 4.480 0.030 -0.409 0.344 56 M C -1.965 174.367 176.300 0.054 0.000 1.106 56 M CA -1.819 53.456 55.300 -0.042 0.000 1.010 56 M CB 3.886 36.466 32.600 -0.033 0.000 1.649 56 M HN 0.699 8.737 8.290 -0.419 0.000 0.443 57 G N 1.984 110.904 108.800 0.200 0.000 2.707 57 G HA2 0.478 4.564 3.960 0.210 0.000 0.299 57 G HA3 0.478 4.847 3.960 0.682 0.000 0.299 57 G C -2.548 172.506 174.900 0.256 0.000 1.442 57 G CA -0.672 44.635 45.100 0.345 0.000 1.009 57 G HN -0.441 8.060 8.290 0.227 -0.075 0.515 58 A N 5.452 128.243 122.820 -0.049 0.000 2.316 58 A HA 0.502 4.972 4.320 0.055 -0.117 0.284 58 A C -1.527 175.958 177.584 -0.165 0.000 1.115 58 A CA -1.480 50.520 52.037 -0.062 0.000 0.812 58 A CB 2.153 21.116 19.000 -0.062 0.000 1.064 58 A HN -0.097 7.959 8.150 -0.157 0.000 0.489 59 Y N -2.668 117.623 120.300 -0.016 0.000 2.536 59 Y HA 0.238 4.800 4.550 -0.145 -0.099 0.347 59 Y C -2.748 173.197 175.900 0.075 0.000 1.000 59 Y CA -2.663 55.455 58.100 0.030 0.000 1.051 59 Y CB 2.989 41.595 38.460 0.243 0.000 1.259 59 Y HN 0.549 8.687 8.280 -0.237 0.000 0.468 60 K N 0.784 121.336 120.400 0.255 0.000 2.507 60 K HA 0.421 4.772 4.320 0.052 0.000 0.252 60 K C -1.478 175.250 176.600 0.214 0.000 0.943 60 K CA -1.493 54.876 56.287 0.137 0.000 0.808 60 K CB 3.335 35.874 32.500 0.066 0.000 1.142 60 K HN 0.334 8.654 8.250 0.358 0.145 0.426 61 S N 3.916 119.725 115.700 0.183 0.000 2.595 61 S HA 0.409 4.972 4.470 0.154 0.000 0.281 61 S C -0.975 173.677 174.600 0.086 0.000 1.117 61 S CA -1.004 57.302 58.200 0.177 0.000 0.873 61 S CB 2.349 65.745 63.200 0.326 0.000 1.108 61 S HN 0.233 8.612 8.310 0.116 0.000 0.477 62 S N 1.158 116.900 115.700 0.069 0.000 2.699 62 S HA 0.085 4.566 4.470 0.018 0.000 0.251 62 S C -0.271 174.344 174.600 0.026 0.000 1.179 62 S CA 0.697 58.917 58.200 0.034 0.000 1.200 62 S CB -0.758 62.460 63.200 0.029 0.000 0.848 62 S HN 0.338 8.696 8.310 0.081 0.000 0.472 63 K N 1.979 122.394 120.400 0.026 0.000 2.792 63 K HA 0.297 4.616 4.320 -0.002 0.000 0.207 63 K C -0.694 175.865 176.600 -0.067 0.000 1.103 63 K CA -1.548 54.739 56.287 0.001 0.000 1.048 63 K CB 0.195 32.726 32.500 0.051 0.000 0.777 63 K HN -0.589 7.564 8.250 0.041 0.121 0.468 64 D N -0.480 119.872 120.400 -0.080 0.000 2.018 64 D HA -0.102 4.433 4.640 -0.174 0.000 0.296 64 D C -0.127 176.105 176.300 -0.114 0.000 1.100 64 D CA 0.663 54.586 54.000 -0.127 0.000 0.986 64 D CB 0.580 41.307 40.800 -0.122 0.000 1.127 64 D HN -0.258 8.080 8.370 -0.053 0.000 0.421 65 D N -1.510 118.813 120.400 -0.127 0.000 3.054 65 D HA 0.033 4.625 4.640 -0.080 0.000 0.209 65 D C 0.282 176.517 176.300 -0.108 0.000 1.527 65 D CA 0.264 54.200 54.000 -0.108 0.000 1.427 65 D CB 1.196 41.928 40.800 -0.115 0.000 1.059 65 D HN 0.030 8.305 8.370 -0.158 0.000 0.243 66 A N -0.998 121.728 122.820 -0.156 0.000 2.609 66 A HA 0.100 4.361 4.320 -0.098 0.000 0.286 66 A C -1.745 175.703 177.584 -0.226 0.000 1.138 66 A CA 0.082 52.031 52.037 -0.148 0.000 0.960 66 A CB 0.576 19.501 19.000 -0.126 0.000 1.208 66 A HN -0.301 7.728 8.150 -0.201 0.000 0.541 67 K N -2.101 118.126 120.400 -0.289 0.000 2.498 67 K HA 0.322 4.468 4.320 -0.289 0.000 0.254 67 K C -2.546 173.969 176.600 -0.143 0.000 0.933 67 K CA -1.096 54.933 56.287 -0.430 0.000 0.806 67 K CB 2.801 34.569 32.500 -1.221 0.000 1.301 67 K HN -0.713 7.335 8.250 -0.230 0.063 0.432 68 I N -3.396 117.235 120.570 0.102 0.000 2.648 68 I HA 0.489 4.633 4.170 -0.042 0.000 0.304 68 I C -1.483 174.694 176.117 0.100 0.000 1.009 68 I CA -2.033 59.309 61.300 0.069 0.000 1.114 68 I CB 3.182 41.242 38.000 0.099 0.000 1.293 68 I HN 0.131 8.560 8.210 0.366 0.000 0.449 69 T N 2.487 116.967 114.554 -0.122 0.000 2.824 69 T HA 0.644 5.227 4.350 0.019 -0.222 0.280 69 T C -0.283 174.291 174.700 -0.211 0.000 0.995 69 T CA -2.558 59.407 62.100 -0.224 0.000 1.009 69 T CB 0.883 69.380 68.868 -0.619 0.000 0.955 69 T HN 0.246 8.357 8.240 -0.215 0.000 0.452 70 V N 1.633 121.613 119.914 0.110 0.000 3.046 70 V HA 0.691 5.015 4.120 0.151 -0.114 0.316 70 V C -2.167 174.208 176.094 0.468 0.000 1.104 70 V CA -3.769 58.671 62.300 0.232 0.000 1.006 70 V CB 3.419 35.374 31.823 0.220 0.000 1.058 70 V HN 0.203 8.514 8.190 0.253 0.030 0.440 71 I N 0.430 121.262 120.570 0.437 0.000 2.354 71 I HA 0.214 4.789 4.170 0.674 0.000 0.292 71 I C -1.481 174.760 176.117 0.207 0.000 0.989 71 I CA -1.276 60.317 61.300 0.488 0.000 1.188 71 I CB 2.429 40.720 38.000 0.486 0.000 1.342 71 I HN 0.015 8.398 8.210 0.329 0.025 0.457 72 L N 8.331 129.625 121.223 0.119 0.000 2.280 72 L HA 0.288 4.506 4.340 -0.204 0.000 0.287 72 L C -2.407 174.277 176.870 -0.310 0.000 1.023 72 L CA -0.902 53.763 54.840 -0.292 0.000 0.819 72 L CB 1.801 43.282 42.059 -0.962 0.000 1.212 72 L HN 0.574 9.148 8.230 0.573 0.000 0.420 73 R N 5.236 125.506 120.500 -0.383 0.000 2.771 73 R HA 0.672 4.784 4.340 -0.629 -0.149 0.274 73 R C -1.966 174.172 176.300 -0.269 0.000 0.987 73 R CA -2.514 53.226 56.100 -0.600 0.000 0.908 73 R CB 4.258 33.895 30.300 -1.106 0.000 1.213 73 R HN -0.223 7.909 8.270 -0.230 0.000 0.468 74 I N 0.606 121.061 120.570 -0.192 0.000 2.371 74 I HA 0.632 4.990 4.170 -0.037 -0.211 0.290 74 I C 0.242 176.310 176.117 -0.081 0.000 1.028 74 I CA -2.539 58.713 61.300 -0.080 0.000 1.345 74 I CB 0.285 38.266 38.000 -0.031 0.000 1.407 74 I HN -0.410 7.675 8.210 -0.208 0.000 0.501 75 S N 5.742 121.407 115.700 -0.059 0.000 2.441 75 S HA -0.415 4.159 4.470 -0.071 -0.146 0.242 75 S C 0.775 175.357 174.600 -0.029 0.000 1.018 75 S CA 2.478 60.648 58.200 -0.050 0.000 0.988 75 S CB 0.307 63.489 63.200 -0.029 0.000 0.778 75 S HN 0.891 9.062 8.310 -0.042 0.114 0.498 76 K N -0.653 119.737 120.400 -0.017 0.000 2.029 76 K HA -0.084 4.231 4.320 -0.008 0.000 0.205 76 K C 0.079 176.681 176.600 0.003 0.000 1.042 76 K CA 1.682 57.966 56.287 -0.006 0.000 0.949 76 K CB 0.229 32.729 32.500 0.001 0.000 0.740 76 K HN 0.020 8.185 8.250 -0.018 0.074 0.442 77 T N -2.099 112.461 114.554 0.010 0.000 2.938 77 T HA 0.247 4.612 4.350 0.025 0.000 0.285 77 T C -0.798 173.939 174.700 0.062 0.000 1.028 77 T CA -1.843 60.274 62.100 0.029 0.000 1.005 77 T CB 0.798 69.682 68.868 0.027 0.000 1.157 77 T HN -0.642 7.601 8.240 0.005 0.000 0.550 78 Q N 2.778 122.645 119.800 0.111 0.000 3.008 78 Q HA 0.085 4.616 4.340 0.319 0.000 0.307 78 Q C -1.675 174.508 176.000 0.306 0.000 1.273 78 Q CA -0.991 54.976 55.803 0.273 0.000 1.091 78 Q CB -0.757 28.121 28.738 0.233 0.000 1.393 78 Q HN 0.373 8.689 8.270 0.078 0.000 0.521 79 L N 2.498 123.848 121.223 0.212 0.000 2.262 79 L HA 0.035 4.497 4.340 0.202 0.000 0.288 79 L C -1.628 175.361 176.870 0.199 0.000 1.035 79 L CA -0.511 54.440 54.840 0.184 0.000 0.820 79 L CB 0.201 42.300 42.059 0.066 0.000 1.204 79 L HN -0.477 7.746 8.230 0.111 0.073 0.424 80 Y N 3.718 124.032 120.300 0.022 0.000 2.496 80 Y HA 0.357 5.080 4.550 0.056 -0.140 0.331 80 Y C -0.158 175.795 175.900 0.088 0.000 1.140 80 Y CA -2.019 56.115 58.100 0.058 0.000 1.166 80 Y CB 2.911 41.409 38.460 0.063 0.000 1.249 80 Y HN 0.972 9.367 8.280 0.391 0.120 0.479 81 V N 2.384 122.468 119.914 0.283 0.000 2.455 81 V HA 0.119 4.495 4.120 0.189 -0.143 0.273 81 V C 0.065 176.342 176.094 0.305 0.000 1.045 81 V CA 0.398 62.879 62.300 0.301 0.000 0.976 81 V CB -0.306 31.758 31.823 0.401 0.000 0.993 81 V HN -0.054 8.314 8.190 0.297 0.000 0.475 82 T N 4.983 119.651 114.554 0.190 0.000 2.875 82 T HA 0.212 4.629 4.350 0.105 -0.003 0.284 82 T C -0.858 173.925 174.700 0.138 0.000 0.995 82 T CA -1.899 60.277 62.100 0.128 0.000 1.060 82 T CB 1.363 70.280 68.868 0.081 0.000 0.967 82 T HN 0.392 8.726 8.240 0.156 0.000 0.476 83 A N 3.670 126.544 122.820 0.090 0.000 2.260 83 A HA 0.141 4.560 4.320 0.164 0.000 0.308 83 A C -0.686 176.961 177.584 0.105 0.000 1.254 83 A CA -0.744 51.357 52.037 0.107 0.000 0.874 83 A CB 1.011 20.037 19.000 0.044 0.000 1.153 83 A HN 0.363 8.543 8.150 0.050 0.000 0.527 84 Q N 3.997 123.875 119.800 0.130 0.000 2.827 84 Q HA 0.031 4.429 4.340 0.096 0.000 0.411 84 Q C -0.741 175.334 176.000 0.124 0.000 1.118 84 Q CA 0.227 56.100 55.803 0.117 0.000 0.461 84 Q CB 1.136 29.947 28.738 0.121 0.000 5.129 84 Q HN 0.389 8.754 8.270 0.158 0.000 0.316 85 D N -0.384 120.091 120.400 0.125 0.000 2.478 85 D HA 0.112 4.830 4.640 0.130 0.000 0.240 85 D C -0.802 175.569 176.300 0.119 0.000 1.364 85 D CA -0.386 53.684 54.000 0.118 0.000 0.987 85 D CB 1.150 42.005 40.800 0.093 0.000 1.328 85 D HN 0.054 8.500 8.370 0.126 0.000 0.584 86 E N 2.102 122.382 120.200 0.134 0.000 3.374 86 E HA -0.425 4.056 4.350 0.157 -0.037 0.319 86 E C -0.974 175.711 176.600 0.141 0.000 1.492 86 E CA 1.795 58.274 56.400 0.132 0.000 1.899 86 E CB -0.206 29.548 29.700 0.090 0.000 1.894 86 E HN -0.070 8.378 8.360 0.148 0.000 0.484 87 D N 3.192 123.662 120.400 0.115 0.000 2.541 87 D HA -0.015 4.981 4.640 0.143 -0.270 0.231 87 D C -0.629 175.763 176.300 0.153 0.000 1.163 87 D CA 0.908 54.983 54.000 0.125 0.000 1.077 87 D CB -1.492 39.358 40.800 0.083 0.000 1.110 87 D HN 0.184 8.609 8.370 0.092 0.000 0.499 88 Q N 1.374 121.287 119.800 0.188 0.000 2.313 88 Q HA 0.331 4.805 4.340 0.223 0.000 0.260 88 Q C -2.834 173.307 176.000 0.234 0.000 0.972 88 Q CA -2.985 52.937 55.803 0.198 0.000 0.886 88 Q CB 4.078 32.900 28.738 0.139 0.000 1.373 88 Q HN 0.245 8.569 8.270 0.193 0.062 0.416 89 P HA -0.066 4.601 4.420 0.412 0.000 0.269 89 P C -0.136 177.311 177.300 0.246 0.000 1.209 89 P CA -0.371 62.928 63.100 0.331 0.000 0.776 89 P CB 0.694 32.555 31.700 0.268 0.000 0.876 90 V N -3.870 116.201 119.914 0.262 0.000 2.599 90 V HA -0.194 4.048 4.120 0.203 0.000 0.300 90 V C -0.345 175.832 176.094 0.139 0.000 1.034 90 V CA 0.194 62.620 62.300 0.212 0.000 1.115 90 V CB 0.304 32.267 31.823 0.234 0.000 0.934 90 V HN -0.458 7.919 8.190 0.310 0.000 0.485 91 L N 5.626 126.904 121.223 0.093 0.000 2.343 91 L HA 0.244 4.537 4.340 -0.078 0.000 0.275 91 L C -0.423 176.452 176.870 0.008 0.000 1.056 91 L CA -1.792 53.048 54.840 -0.000 0.000 0.804 91 L CB 2.018 44.075 42.059 -0.002 0.000 1.203 91 L HN -0.598 7.704 8.230 0.120 0.000 0.440 92 L N 2.049 123.238 121.223 -0.056 0.000 2.270 92 L HA 0.324 4.817 4.340 0.042 -0.128 0.286 92 L C -0.766 176.106 176.870 0.004 0.000 1.059 92 L CA -0.819 54.016 54.840 -0.008 0.000 0.839 92 L CB -0.438 41.600 42.059 -0.035 0.000 1.221 92 L HN 0.206 8.346 8.230 -0.150 0.000 0.431 93 K N 2.236 122.669 120.400 0.056 0.000 2.248 93 K HA 0.248 4.576 4.320 0.014 0.000 0.281 93 K C -0.657 175.988 176.600 0.075 0.000 1.054 93 K CA -1.390 54.927 56.287 0.049 0.000 0.903 93 K CB 0.655 33.188 32.500 0.055 0.000 1.077 93 K HN 0.540 8.845 8.250 0.091 0.000 0.474 94 E N 4.824 125.044 120.200 0.033 0.000 1.936 94 E HA 0.215 4.783 4.350 0.116 -0.149 0.267 94 E C -0.822 175.749 176.600 -0.048 0.000 1.076 94 E CA -1.032 55.390 56.400 0.036 0.000 0.870 94 E CB -0.445 29.269 29.700 0.022 0.000 1.093 94 E HN 0.402 8.768 8.360 0.009 0.000 0.411 95 M N 4.894 124.407 119.600 -0.144 0.000 2.114 95 M HA 0.338 4.695 4.480 -0.205 0.000 0.332 95 M C -2.527 173.435 176.300 -0.562 0.000 1.014 95 M CA -3.258 51.854 55.300 -0.313 0.000 0.956 95 M CB 2.110 34.521 32.600 -0.316 0.000 1.551 95 M HN -0.405 7.835 8.290 -0.083 0.000 0.427 96 P HA -0.012 4.386 4.420 -0.191 -0.092 0.276 96 P C -1.185 175.931 177.300 -0.307 0.000 1.243 96 P CA -0.350 62.594 63.100 -0.260 0.000 0.768 96 P CB 0.023 31.639 31.700 -0.140 0.000 0.856 97 E N 1.440 121.504 120.200 -0.227 0.000 8.064 97 E HA -0.395 3.974 4.350 0.031 0.000 0.466 97 E C -0.914 175.577 176.600 -0.180 0.000 0.773 97 E CA 0.620 56.950 56.400 -0.116 0.000 1.348 97 E CB 0.939 30.563 29.700 -0.126 0.000 0.986 97 E HN -0.230 8.178 8.360 -0.118 -0.119 0.265 98 I N -1.998 118.541 120.570 -0.051 0.000 2.587 98 I HA 0.313 4.543 4.170 0.100 0.000 0.284 98 I C -1.639 174.359 176.117 -0.197 0.000 1.134 98 I CA -2.059 59.211 61.300 -0.049 0.000 1.410 98 I CB -0.458 37.478 38.000 -0.107 0.000 1.392 98 I HN 0.179 8.368 8.210 -0.035 0.000 0.545 99 P HA 0.213 4.531 4.420 -0.171 0.000 0.271 99 P C -1.973 175.274 177.300 -0.087 0.000 1.218 99 P CA -0.690 62.311 63.100 -0.165 0.000 0.780 99 P CB 1.508 33.081 31.700 -0.212 0.000 0.901 100 K N -1.890 118.470 120.400 -0.068 0.000 2.370 100 K HA -0.001 4.495 4.320 0.195 -0.059 0.194 100 K C -0.587 176.028 176.600 0.026 0.000 1.070 100 K CA 0.648 56.961 56.287 0.042 0.000 0.998 100 K CB 0.671 33.174 32.500 0.005 0.000 0.911 100 K HN 0.175 8.363 8.250 -0.102 0.000 0.533 101 T N 0.493 115.010 114.554 -0.061 0.000 2.930 101 T HA 0.202 4.506 4.350 -0.076 0.000 0.313 101 T C -1.940 172.636 174.700 -0.208 0.000 1.019 101 T CA -0.036 62.001 62.100 -0.104 0.000 1.004 101 T CB 1.139 69.956 68.868 -0.086 0.000 0.987 101 T HN -0.534 7.652 8.240 -0.090 0.000 0.456 102 I N 7.386 127.755 120.570 -0.336 0.000 2.330 102 I HA 0.168 4.134 4.170 -0.340 0.000 0.289 102 I C -1.623 174.017 176.117 -0.795 0.000 1.001 102 I CA -0.544 60.457 61.300 -0.498 0.000 1.193 102 I CB 1.410 39.129 38.000 -0.468 0.000 1.345 102 I HN -0.003 7.917 8.210 -0.300 0.110 0.461 103 T N 6.698 120.999 114.554 -0.421 0.000 2.861 103 T HA 0.233 4.327 4.350 -0.426 0.000 0.287 103 T C 1.205 175.839 174.700 -0.110 0.000 1.003 103 T CA -2.460 59.461 62.100 -0.298 0.000 0.977 103 T CB 1.719 70.473 68.868 -0.191 0.000 0.996 103 T HN 0.263 8.331 8.240 -0.285 0.000 0.448 104 G N 7.748 116.546 108.800 -0.002 0.000 3.285 104 G HA2 -0.514 3.519 3.960 0.121 0.000 0.360 104 G HA3 -0.514 3.463 3.960 0.027 0.000 0.360 104 G C 1.082 176.015 174.900 0.055 0.000 1.870 104 G CA 2.468 47.605 45.100 0.061 0.000 2.065 104 G HN 0.665 8.957 8.290 0.003 0.000 0.941 105 S N 4.300 120.003 115.700 0.006 0.000 2.447 105 S HA -0.236 4.240 4.470 0.010 0.000 0.233 105 S C 1.752 176.353 174.600 0.002 0.000 1.006 105 S CA 2.633 60.833 58.200 -0.000 0.000 0.957 105 S CB -0.286 62.901 63.200 -0.021 0.000 0.773 105 S HN -0.305 7.970 8.310 -0.018 0.025 0.507 106 E N 0.219 120.416 120.200 -0.004 0.000 2.502 106 E HA 0.113 4.443 4.350 -0.033 0.000 0.194 106 E C 1.467 178.097 176.600 0.051 0.000 1.062 106 E CA -0.194 56.194 56.400 -0.019 0.000 0.867 106 E CB -1.330 28.308 29.700 -0.103 0.000 0.888 106 E HN -0.618 7.691 8.360 -0.012 0.044 0.510 107 T N 2.117 116.728 114.554 0.095 0.000 3.113 107 T HA -0.188 4.276 4.350 0.190 0.000 0.263 107 T C 0.823 175.529 174.700 0.009 0.000 1.143 107 T CA 1.648 63.810 62.100 0.103 0.000 1.090 107 T CB -0.230 68.683 68.868 0.075 0.000 0.922 107 T HN -0.446 7.714 8.240 0.077 0.126 0.521 108 N N 1.056 119.761 118.700 0.008 0.000 2.244 108 N HA -0.240 4.483 4.740 -0.028 0.000 0.183 108 N C 0.568 176.026 175.510 -0.088 0.000 1.016 108 N CA 2.203 55.245 53.050 -0.014 0.000 0.866 108 N CB -0.069 38.437 38.487 0.033 0.000 0.980 108 N HN -0.618 7.719 8.380 0.025 0.057 0.430 109 L N -0.561 120.647 121.223 -0.026 0.000 2.888 109 L HA 0.242 4.717 4.340 -0.029 -0.152 0.237 109 L C -1.970 174.780 176.870 -0.199 0.000 1.288 109 L CA -1.019 53.812 54.840 -0.015 0.000 1.110 109 L CB -0.543 41.673 42.059 0.262 0.000 1.441 109 L HN -0.650 7.460 8.230 0.034 0.141 0.474 110 L N -3.618 117.320 121.223 -0.475 0.000 2.309 110 L HA 0.769 5.052 4.340 -0.097 0.000 0.282 110 L C -1.105 175.253 176.870 -0.854 0.000 1.036 110 L CA -1.725 52.880 54.840 -0.391 0.000 0.806 110 L CB 0.773 42.738 42.059 -0.156 0.000 1.220 110 L HN -0.911 6.990 8.230 -0.418 0.079 0.429 111 F N -0.086 119.948 119.950 0.139 0.000 2.585 111 F HA 0.236 4.996 4.527 0.219 -0.101 0.319 111 F C -1.163 174.848 175.800 0.351 0.000 1.165 111 F CA -1.353 56.794 58.000 0.245 0.000 0.949 111 F CB 3.929 43.060 39.000 0.219 0.000 1.218 111 F HN -0.261 8.140 8.300 0.041 -0.077 0.453 112 F N 5.869 125.999 119.950 0.300 0.000 2.434 112 F HA 0.558 5.466 4.527 0.166 -0.281 0.358 112 F C -1.391 174.560 175.800 0.251 0.000 1.136 112 F CA -2.647 55.465 58.000 0.186 0.000 1.157 112 F CB 1.164 40.178 39.000 0.024 0.000 1.167 112 F HN 1.125 9.585 8.300 0.469 0.121 0.539 113 W N 10.899 132.022 121.300 -0.295 0.000 2.357 113 W HA 0.419 4.774 4.660 -0.862 -0.212 0.317 113 W C -1.507 174.572 176.519 -0.734 0.000 1.101 113 W CA -2.457 54.556 57.345 -0.553 0.000 1.380 113 W CB 0.385 29.737 29.460 -0.179 0.000 1.266 113 W HN 0.161 8.544 8.180 0.338 0.000 0.419 114 E N 9.848 129.483 120.200 -0.941 0.000 2.055 114 E HA 0.265 4.177 4.350 -0.729 0.000 0.274 114 E C -1.342 174.829 176.600 -0.716 0.000 0.949 114 E CA -1.633 54.317 56.400 -0.749 0.000 0.775 114 E CB 1.927 31.373 29.700 -0.423 0.000 1.097 114 E HN 0.249 8.147 8.360 -0.771 0.000 0.404 115 T N 9.576 123.613 114.554 -0.861 0.000 2.744 115 T HA 0.127 3.934 4.350 -0.906 0.000 0.291 115 T C -0.851 173.579 174.700 -0.451 0.000 0.957 115 T CA -0.253 61.339 62.100 -0.846 0.000 1.002 115 T CB 0.567 68.795 68.868 -1.067 0.000 0.919 115 T HN 0.454 8.207 8.240 -0.812 0.000 0.468 116 H N 5.590 124.458 119.070 -0.336 0.000 2.953 116 H HA 0.214 4.648 4.556 -0.202 0.000 0.290 116 H C -0.363 174.859 175.328 -0.177 0.000 1.113 116 H CA -1.731 54.180 56.048 -0.227 0.000 1.454 116 H CB -0.440 29.203 29.762 -0.199 0.000 1.525 116 H HN 0.375 7.999 8.280 -1.094 0.000 0.505 117 G N 7.822 116.556 108.800 -0.110 0.000 2.889 117 G HA2 -0.437 3.481 3.960 -0.070 0.000 0.308 117 G HA3 -0.437 3.492 3.960 -0.051 0.000 0.308 117 G C -0.096 174.731 174.900 -0.123 0.000 1.248 117 G CA 1.592 46.639 45.100 -0.088 0.000 0.982 117 G HN 0.442 8.664 8.290 -0.113 0.000 0.571 118 T N 3.136 117.620 114.554 -0.118 0.000 3.046 118 T HA 0.022 4.319 4.350 -0.088 0.000 0.242 118 T C 0.407 175.002 174.700 -0.173 0.000 1.018 118 T CA 0.914 62.950 62.100 -0.107 0.000 1.131 118 T CB 1.435 70.270 68.868 -0.055 0.000 0.904 118 T HN -0.018 8.166 8.240 -0.092 0.000 0.459 119 K N 2.111 122.358 120.400 -0.255 0.000 2.168 119 K HA 0.589 4.946 4.320 -0.226 -0.173 0.258 119 K C -0.842 175.178 176.600 -0.967 0.000 1.010 119 K CA -0.148 55.902 56.287 -0.395 0.000 0.929 119 K CB 1.236 33.595 32.500 -0.235 0.000 0.998 119 K HN -0.490 7.649 8.250 -0.185 0.000 0.479 120 N N -3.315 114.890 118.700 -0.824 0.000 2.859 120 N HA 0.655 4.635 4.740 -1.451 -0.110 0.250 120 N C -1.651 173.561 175.510 -0.496 0.000 1.341 120 N CA -0.445 52.077 53.050 -0.879 0.000 0.881 120 N CB 3.489 41.662 38.487 -0.523 0.000 1.516 120 N HN 0.448 8.475 8.380 -0.465 0.075 0.503 121 Y N -3.828 116.381 120.300 -0.152 0.000 2.534 121 Y HA 0.915 5.889 4.550 0.307 -0.239 0.329 121 Y C -0.136 175.623 175.900 -0.234 0.000 1.154 121 Y CA -2.156 56.005 58.100 0.101 0.000 1.192 121 Y CB 3.679 42.363 38.460 0.374 0.000 1.275 121 Y HN 0.560 8.544 8.280 -0.320 0.104 0.491 122 F N -0.910 119.366 119.950 0.544 0.000 2.646 122 F HA 0.643 5.476 4.527 0.172 -0.202 0.364 122 F C -0.637 175.044 175.800 -0.199 0.000 1.137 122 F CA -1.371 56.775 58.000 0.244 0.000 1.085 122 F CB 1.781 40.971 39.000 0.317 0.000 1.331 122 F HN 0.571 9.494 8.300 1.039 0.000 0.472 123 T N 6.695 121.069 114.554 -0.301 0.000 2.856 123 T HA 0.185 3.657 4.350 -1.464 0.000 0.292 123 T C -0.815 173.861 174.700 -0.041 0.000 0.980 123 T CA 0.184 61.910 62.100 -0.624 0.000 1.091 123 T CB 1.208 69.921 68.868 -0.259 0.000 0.936 123 T HN 0.328 8.532 8.240 -0.060 0.000 0.503 124 S N 4.903 120.580 115.700 -0.039 0.000 2.488 124 S HA -0.076 4.539 4.470 -0.006 -0.148 0.278 124 S C 0.462 175.051 174.600 -0.017 0.000 1.259 124 S CA -0.080 58.124 58.200 0.007 0.000 1.061 124 S CB 0.534 63.758 63.200 0.039 0.000 0.910 124 S HN -0.008 8.248 8.310 -0.088 0.000 0.491 125 V N 7.350 127.233 119.914 -0.052 0.000 2.809 125 V HA -0.304 3.760 4.120 -0.093 0.000 0.256 125 V C 0.658 176.672 176.094 -0.134 0.000 1.080 125 V CA 2.351 64.594 62.300 -0.095 0.000 1.102 125 V CB 0.201 31.955 31.823 -0.115 0.000 0.705 125 V HN 0.364 8.507 8.190 -0.078 0.000 0.475 126 A N -2.374 120.360 122.820 -0.144 0.000 1.872 126 A HA -0.143 4.036 4.320 -0.235 0.000 0.214 126 A C -0.404 177.059 177.584 -0.201 0.000 1.187 126 A CA 1.317 53.226 52.037 -0.214 0.000 0.614 126 A CB 0.612 19.471 19.000 -0.235 0.000 0.826 126 A HN -0.557 7.487 8.150 -0.132 0.027 0.442 127 H N -3.020 116.030 119.070 -0.033 0.000 3.181 127 H HA 0.348 4.894 4.556 -0.016 0.000 0.331 127 H C -2.027 173.307 175.328 0.010 0.000 0.988 127 H CA -2.864 53.179 56.048 -0.007 0.000 1.449 127 H CB 1.766 31.536 29.762 0.014 0.000 1.749 127 H HN -0.788 7.509 8.280 0.028 0.000 0.501 128 P HA -0.310 4.136 4.420 0.043 0.000 0.218 128 P C 0.565 177.965 177.300 0.167 0.000 1.152 128 P CA 2.650 65.811 63.100 0.101 0.000 0.857 128 P CB 0.288 32.038 31.700 0.084 0.000 0.787 129 N N -4.683 114.093 118.700 0.126 0.000 2.573 129 N HA -0.215 4.605 4.740 0.134 0.000 0.187 129 N C -1.708 173.901 175.510 0.165 0.000 1.107 129 N CA 1.026 54.144 53.050 0.113 0.000 0.918 129 N CB -0.096 38.396 38.487 0.008 0.000 0.966 129 N HN 0.190 8.596 8.380 0.092 0.030 0.448 130 L N -2.267 119.073 121.223 0.195 0.000 2.289 130 L HA 0.175 4.653 4.340 0.231 0.000 0.285 130 L C -2.095 174.956 176.870 0.301 0.000 1.049 130 L CA -0.514 54.463 54.840 0.228 0.000 0.804 130 L CB 0.662 42.834 42.059 0.189 0.000 1.195 130 L HN -0.436 7.733 8.230 0.188 0.173 0.428 131 F N 3.442 123.516 119.950 0.207 0.000 2.615 131 F HA 0.290 5.103 4.527 0.300 -0.105 0.312 131 F C -2.289 173.688 175.800 0.295 0.000 1.119 131 F CA -1.271 56.880 58.000 0.251 0.000 0.979 131 F CB 4.452 43.561 39.000 0.181 0.000 1.266 131 F HN 0.326 8.866 8.300 0.400 0.000 0.444 132 I N 5.838 126.913 120.570 0.843 0.000 2.294 132 I HA 0.096 4.579 4.170 0.522 0.000 0.295 132 I C -1.354 175.160 176.117 0.661 0.000 1.098 132 I CA -1.909 59.795 61.300 0.673 0.000 1.277 132 I CB -1.742 36.630 38.000 0.621 0.000 1.434 132 I HN 0.239 9.012 8.210 0.938 0.000 0.498 133 A N 9.515 132.590 122.820 0.425 0.000 2.293 133 A HA 0.224 4.643 4.320 0.165 0.000 0.302 133 A C -1.562 176.098 177.584 0.127 0.000 1.119 133 A CA -0.971 51.197 52.037 0.219 0.000 0.823 133 A CB 1.778 20.870 19.000 0.154 0.000 1.097 133 A HN 0.167 8.557 8.150 0.400 0.000 0.491 134 T N 2.971 117.487 114.554 -0.064 0.000 2.848 134 T HA 0.229 4.580 4.350 0.003 0.000 0.285 134 T C -1.478 173.181 174.700 -0.068 0.000 0.995 134 T CA -0.950 61.076 62.100 -0.123 0.000 0.970 134 T CB 1.632 70.238 68.868 -0.437 0.000 0.976 134 T HN 0.414 8.455 8.240 -0.085 0.148 0.441 135 K N 4.827 125.214 120.400 -0.020 0.000 2.203 135 K HA 0.302 4.596 4.320 -0.042 0.000 0.251 135 K C -0.579 175.978 176.600 -0.072 0.000 0.944 135 K CA -1.547 54.719 56.287 -0.035 0.000 0.829 135 K CB 1.912 34.410 32.500 -0.003 0.000 1.125 135 K HN 0.256 8.516 8.250 0.015 0.000 0.430 136 Q N 1.235 120.965 119.800 -0.117 0.000 2.269 136 Q HA -0.265 4.021 4.340 -0.089 0.000 0.201 136 Q C 0.052 175.942 176.000 -0.183 0.000 0.946 136 Q CA 3.695 59.421 55.803 -0.128 0.000 0.877 136 Q CB 0.560 29.224 28.738 -0.124 0.000 0.963 136 Q HN 0.447 8.646 8.270 -0.118 0.000 0.472 137 D N -4.796 115.407 120.400 -0.329 0.000 2.403 137 D HA 0.019 4.499 4.640 -0.266 0.000 0.280 137 D C -0.626 175.415 176.300 -0.430 0.000 1.091 137 D CA -0.063 53.668 54.000 -0.448 0.000 0.884 137 D CB 0.773 41.145 40.800 -0.714 0.000 1.427 137 D HN 0.065 8.186 8.370 -0.360 0.033 0.504 138 Y N -1.703 118.495 120.300 -0.169 0.000 2.518 138 Y HA 0.100 4.499 4.550 -0.253 0.000 0.332 138 Y C -0.449 175.358 175.900 -0.154 0.000 1.276 138 Y CA -2.024 55.887 58.100 -0.314 0.000 1.418 138 Y CB 0.731 38.799 38.460 -0.654 0.000 1.527 138 Y HN -0.816 7.216 8.280 -0.412 0.000 0.549 139 W N -3.509 117.926 121.300 0.225 0.000 2.126 139 W HA 0.067 4.915 4.660 0.145 -0.101 0.346 139 W C -0.434 176.185 176.519 0.167 0.000 1.279 139 W CA -1.411 56.031 57.345 0.161 0.000 1.259 139 W CB 0.331 29.871 29.460 0.132 0.000 1.133 139 W HN -0.070 7.859 8.180 -0.418 0.000 0.592 140 V N 2.058 122.232 119.914 0.434 0.000 2.390 140 V HA -0.172 4.094 4.120 0.243 0.000 0.260 140 V C -0.456 175.891 176.094 0.422 0.000 1.043 140 V CA 0.825 63.328 62.300 0.338 0.000 1.047 140 V CB -1.647 30.358 31.823 0.303 0.000 1.066 140 V HN 0.474 8.927 8.190 0.439 0.000 0.481 141 C N 6.066 125.578 119.300 0.354 0.000 2.446 141 C HA 0.305 5.046 4.460 0.469 0.000 0.386 141 C C -2.132 173.036 174.990 0.295 0.000 2.622 141 C CA -2.628 56.616 59.018 0.377 0.000 1.823 141 C CB 1.810 29.737 27.740 0.312 0.000 2.233 141 C HN -0.251 8.124 8.230 0.242 0.000 0.404 142 L N -2.244 119.137 121.223 0.263 0.000 2.376 142 L HA 1.108 5.901 4.340 0.302 -0.272 0.258 142 L C -2.148 174.843 176.870 0.202 0.000 1.013 142 L CA -1.522 53.474 54.840 0.260 0.000 0.822 142 L CB 4.840 47.053 42.059 0.256 0.000 1.388 142 L HN 0.086 8.469 8.230 0.254 0.000 0.413 143 A N 1.601 124.550 122.820 0.215 0.000 2.586 143 A HA 0.296 4.677 4.320 0.131 0.017 0.290 143 A C -1.526 176.178 177.584 0.201 0.000 1.086 143 A CA -0.352 51.775 52.037 0.150 0.000 0.665 143 A CB 2.445 21.486 19.000 0.069 0.000 1.279 143 A HN -0.217 8.110 8.150 0.295 0.000 0.423 144 G N -3.311 105.574 108.800 0.142 0.000 3.440 144 G HA2 -0.026 4.210 3.960 0.238 0.000 0.263 144 G HA3 -0.026 3.970 3.960 0.113 0.032 0.263 144 G C -1.005 173.992 174.900 0.162 0.000 1.236 144 G CA 0.132 45.333 45.100 0.168 0.000 0.927 144 G HN 0.279 8.627 8.290 0.097 0.000 0.530 145 G N -0.617 108.249 108.800 0.110 0.000 2.428 145 G HA2 0.148 4.137 3.960 0.049 0.000 0.305 145 G HA3 0.148 4.071 3.960 -0.060 0.000 0.305 145 G C -3.523 171.166 174.900 -0.353 0.000 1.260 145 G CA -0.287 44.780 45.100 -0.056 0.000 0.853 145 G HN -0.645 7.559 8.290 0.103 0.148 0.480 146 P HA 0.569 4.807 4.420 -0.304 0.000 0.307 146 P C -2.482 174.703 177.300 -0.192 0.000 1.412 146 P CA -1.811 61.068 63.100 -0.369 0.000 0.985 146 P CB 0.203 31.595 31.700 -0.512 0.000 1.098 147 P HA 0.304 4.674 4.420 -0.083 0.000 0.289 147 P C -1.082 176.180 177.300 -0.064 0.000 1.303 147 P CA 0.021 63.073 63.100 -0.080 0.000 0.946 147 P CB 1.076 32.744 31.700 -0.053 0.000 1.454 148 S N 1.033 116.693 115.700 -0.068 0.000 2.584 148 S HA 0.071 4.522 4.470 -0.031 0.000 0.273 148 S C -0.916 173.643 174.600 -0.069 0.000 1.311 148 S CA 0.093 58.265 58.200 -0.046 0.000 1.034 148 S CB 1.014 64.208 63.200 -0.009 0.000 0.939 148 S HN -0.590 7.634 8.310 -0.081 0.038 0.513 149 I N 3.297 123.834 120.570 -0.056 0.000 2.357 149 I HA -0.027 4.124 4.170 -0.030 0.000 0.300 149 I C 0.131 176.205 176.117 -0.072 0.000 1.159 149 I CA -0.347 60.920 61.300 -0.055 0.000 1.339 149 I CB -1.546 36.413 38.000 -0.067 0.000 1.458 149 I HN 0.082 8.263 8.210 -0.049 0.000 0.577 150 T N 4.218 118.775 114.554 0.006 0.000 3.406 150 T HA 0.059 4.580 4.350 0.095 -0.114 0.244 150 T C -1.149 173.740 174.700 0.315 0.000 0.949 150 T CA -1.513 60.676 62.100 0.149 0.000 0.926 150 T CB -0.645 68.250 68.868 0.045 0.000 1.089 150 T HN -0.113 8.122 8.240 -0.009 0.000 0.604 151 D N 1.311 121.712 120.400 0.000 0.000 2.193 151 D HA 0.623 5.434 4.640 -0.040 -0.196 0.249 151 D C -0.678 175.407 176.300 -0.358 0.000 1.034 151 D CA 0.819 54.758 54.000 -0.101 0.000 0.902 151 D CB 2.675 43.407 40.800 -0.113 0.000 1.182 151 D HN -0.976 7.190 8.370 -0.113 0.137 0.436 152 F N 0.917 120.878 119.950 0.019 0.000 2.675 152 F HA 0.538 5.173 4.527 0.014 -0.100 0.324 152 F C -1.818 173.943 175.800 -0.065 0.000 1.106 152 F CA -1.639 56.376 58.000 0.025 0.000 0.970 152 F CB 5.248 44.353 39.000 0.176 0.000 1.385 152 F HN 0.709 8.932 8.300 0.051 0.108 0.489 153 Q N -3.389 116.525 119.800 0.190 0.000 2.353 153 Q HA 0.656 5.237 4.340 0.026 -0.225 0.275 153 Q C -1.108 174.945 176.000 0.089 0.000 1.029 153 Q CA -1.473 54.373 55.803 0.071 0.000 0.848 153 Q CB 5.026 33.781 28.738 0.027 0.000 1.390 153 Q HN 0.019 8.462 8.270 0.288 0.000 0.401 154 I N -0.533 120.078 120.570 0.069 0.000 2.301 154 I HA 0.254 4.549 4.170 0.208 0.000 0.292 154 I C -1.552 174.625 176.117 0.100 0.000 1.046 154 I CA -0.565 60.788 61.300 0.087 0.000 1.282 154 I CB -0.275 37.658 38.000 -0.112 0.000 1.409 154 I HN 0.229 8.464 8.210 0.043 0.000 0.484 155 L N 7.490 128.847 121.223 0.223 0.000 2.287 155 L HA 0.351 4.775 4.340 0.139 0.000 0.287 155 L C -0.795 176.252 176.870 0.295 0.000 1.022 155 L CA -1.093 53.865 54.840 0.196 0.000 0.814 155 L CB 1.215 43.354 42.059 0.133 0.000 1.217 155 L HN 0.617 8.918 8.230 0.285 0.100 0.420 156 E N 4.570 124.926 120.200 0.260 0.000 2.318 156 E HA -0.064 4.416 4.350 0.217 0.000 0.265 156 E C -1.387 175.262 176.600 0.080 0.000 1.069 156 E CA -0.362 56.164 56.400 0.209 0.000 0.893 156 E CB 2.074 31.904 29.700 0.217 0.000 1.076 156 E HN 0.380 8.857 8.360 0.194 0.000 0.414 157 N N 1.120 119.831 118.700 0.018 0.000 2.434 157 N HA -0.072 4.673 4.740 0.009 0.000 0.266 157 N C -0.666 174.837 175.510 -0.011 0.000 1.223 157 N CA -0.275 52.773 53.050 -0.003 0.000 0.972 157 N CB 1.030 39.501 38.487 -0.026 0.000 1.207 157 N HN -0.035 8.335 8.380 -0.016 0.000 0.525 158 Q N 0.909 120.695 119.800 -0.023 0.000 2.020 158 Q HA -0.145 4.176 4.340 -0.032 0.000 0.198 158 Q C -0.452 175.534 176.000 -0.024 0.000 0.974 158 Q CA 2.515 58.298 55.803 -0.033 0.000 0.829 158 Q CB 1.045 29.750 28.738 -0.055 0.000 0.894 158 Q HN -0.075 8.181 8.270 -0.024 0.000 0.433 159 A N 0.000 122.807 122.820 -0.022 0.000 2.254 159 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 159 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 159 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 159 A HN 0.000 8.136 8.150 -0.023 0.000 0.486