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 2out_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMDKTFCV VVQNRIKEGY RRAGFSFHLG DNSLAAVSES QLAQLKADPR DATA SEQUENCE LVVQITETGS QEGGEGLSKE PAGSDEQKQL RADPPSTDLN TFTVEQLKAQ DATA SEQUENCE LTERGITFKQ SATKAELIAL FAPADGEKSE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 1 G C 0.000 174.943 174.900 0.072 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 S N 1.290 117.052 115.700 0.103 0.000 2.570 2 S HA 0.430 5.044 4.470 0.239 0.000 0.286 2 S C -1.585 173.163 174.600 0.247 0.000 1.099 2 S CA -0.521 57.783 58.200 0.173 0.000 0.913 2 S CB 1.216 64.474 63.200 0.098 0.000 1.085 2 S HN 0.043 8.403 8.310 0.084 0.000 0.480 3 H N 0.234 119.315 119.070 0.019 0.000 2.990 3 H HA 0.082 4.653 4.556 0.025 0.000 0.336 3 H C -1.380 173.959 175.328 0.019 0.000 1.306 3 H CA -0.109 55.951 56.048 0.020 0.000 1.118 3 H CB 0.626 30.397 29.762 0.015 0.000 1.856 3 H HN -0.175 8.262 8.280 0.262 0.000 0.538 4 M N -0.045 119.518 119.600 -0.061 0.000 2.682 4 M HA -0.447 4.010 4.480 -0.039 0.000 0.196 4 M C -1.904 174.344 176.300 -0.088 0.000 0.542 4 M CA 1.412 56.641 55.300 -0.117 0.000 0.593 4 M CB -1.178 31.270 32.600 -0.254 0.000 2.183 4 M HN 0.562 8.897 8.290 0.076 0.000 0.663 5 D N -4.219 116.163 120.400 -0.029 0.000 2.685 5 D HA 0.080 4.715 4.640 -0.008 0.000 0.236 5 D C -1.304 175.027 176.300 0.051 0.000 1.233 5 D CA -0.992 53.003 54.000 -0.008 0.000 0.760 5 D CB 1.462 42.239 40.800 -0.039 0.000 1.410 5 D HN -0.386 7.960 8.370 0.004 0.027 0.439 6 K N 0.555 121.000 120.400 0.074 0.000 2.385 6 K HA 0.194 4.658 4.320 0.241 0.000 0.229 6 K C -1.451 175.207 176.600 0.096 0.000 1.089 6 K CA -0.727 55.684 56.287 0.206 0.000 1.060 6 K CB 0.154 32.826 32.500 0.286 0.000 1.698 6 K HN 0.262 8.536 8.250 0.039 0.000 0.469 7 T N 3.094 117.678 114.554 0.050 0.000 2.797 7 T HA 0.564 4.750 4.350 -0.559 -0.171 0.279 7 T C -0.924 173.768 174.700 -0.014 0.000 0.991 7 T CA -1.768 60.209 62.100 -0.204 0.000 0.979 7 T CB 1.345 70.149 68.868 -0.106 0.000 0.943 7 T HN -0.264 8.051 8.240 0.126 0.000 0.444 8 F N 3.475 123.426 119.950 0.002 0.000 2.631 8 F HA 0.443 4.971 4.527 0.002 0.000 0.308 8 F C -1.926 173.873 175.800 -0.002 0.000 1.097 8 F CA -2.969 55.032 58.000 0.001 0.000 0.952 8 F CB 2.298 41.299 39.000 0.002 0.000 1.307 8 F HN -0.204 7.520 8.300 -1.059 -0.059 0.450 9 C N 1.772 121.172 119.300 0.167 0.000 2.285 9 C HA 0.479 5.074 4.460 0.036 -0.113 0.335 9 C C -1.511 173.550 174.990 0.119 0.000 1.267 9 C CA -1.771 57.298 59.018 0.085 0.000 1.762 9 C CB 0.468 28.235 27.740 0.043 0.000 2.365 9 C HN 0.808 9.152 8.230 0.190 0.000 0.527 10 V N 2.560 122.535 119.914 0.101 0.000 2.881 10 V HA 0.262 4.440 4.120 0.097 0.000 0.316 10 V C -2.020 174.098 176.094 0.040 0.000 1.070 10 V CA -2.386 59.971 62.300 0.095 0.000 0.976 10 V CB 3.588 35.491 31.823 0.133 0.000 1.038 10 V HN 0.385 8.617 8.190 0.070 0.000 0.446 11 V N 4.341 124.272 119.914 0.028 0.000 2.686 11 V HA 0.874 5.259 4.120 -0.019 -0.277 0.306 11 V C -2.000 174.098 176.094 0.005 0.000 1.065 11 V CA -3.254 59.045 62.300 -0.001 0.000 0.894 11 V CB 3.276 35.092 31.823 -0.011 0.000 1.004 11 V HN -0.381 7.831 8.190 0.037 0.000 0.424 12 V N 4.131 124.041 119.914 -0.006 0.000 2.318 12 V HA 0.573 4.894 4.120 0.028 -0.185 0.271 12 V C -1.274 174.815 176.094 -0.007 0.000 1.030 12 V CA -2.192 60.118 62.300 0.017 0.000 0.844 12 V CB 0.869 32.737 31.823 0.076 0.000 1.015 12 V HN -0.069 8.098 8.190 -0.038 0.000 0.460 13 Q N 8.931 128.725 119.800 -0.009 0.000 2.377 13 Q HA -0.058 4.268 4.340 -0.023 0.000 0.249 13 Q C -1.121 174.856 176.000 -0.037 0.000 1.005 13 Q CA -0.493 55.297 55.803 -0.021 0.000 0.912 13 Q CB 0.126 28.853 28.738 -0.018 0.000 1.223 13 Q HN 0.462 8.731 8.270 -0.002 0.000 0.459 14 N N 6.442 125.105 118.700 -0.060 0.000 2.319 14 N HA 0.197 4.867 4.740 -0.117 0.000 0.305 14 N C -1.504 173.938 175.510 -0.112 0.000 1.103 14 N CA -0.540 52.431 53.050 -0.132 0.000 0.815 14 N CB 2.846 41.154 38.487 -0.299 0.000 1.288 14 N HN -0.299 8.056 8.380 -0.042 0.000 0.493 15 R N 3.545 123.976 120.500 -0.115 0.000 2.698 15 R HA 0.145 4.455 4.340 -0.050 0.000 0.422 15 R C -0.913 175.342 176.300 -0.075 0.000 1.073 15 R CA -0.010 56.048 56.100 -0.070 0.000 1.054 15 R CB 0.108 30.383 30.300 -0.042 0.000 1.373 15 R HN 0.295 8.487 8.270 -0.130 0.000 0.593 16 I N -1.040 119.448 120.570 -0.136 0.000 2.558 16 I HA -0.153 3.979 4.170 -0.063 0.000 0.229 16 I C -0.311 175.802 176.117 -0.007 0.000 1.060 16 I CA 1.510 62.750 61.300 -0.099 0.000 1.396 16 I CB 0.722 38.603 38.000 -0.199 0.000 1.207 16 I HN -0.082 8.048 8.210 -0.229 -0.057 0.423 17 K N -4.078 116.360 120.400 0.062 0.000 2.454 17 K HA 0.141 4.525 4.320 0.106 0.000 0.279 17 K C -2.128 174.654 176.600 0.304 0.000 1.020 17 K CA -0.771 55.609 56.287 0.155 0.000 0.850 17 K CB 1.365 33.950 32.500 0.142 0.000 1.529 17 K HN -0.786 7.475 8.250 0.019 0.000 0.390 18 E N -2.760 117.591 120.200 0.251 0.000 2.411 18 E HA 0.032 4.703 4.350 0.401 -0.080 0.204 18 E C -0.435 176.306 176.600 0.235 0.000 1.059 18 E CA -0.031 56.552 56.400 0.304 0.000 1.112 18 E CB -0.022 29.820 29.700 0.237 0.000 1.168 18 E HN 0.294 8.762 8.360 0.180 0.000 0.445 19 G N -1.182 107.744 108.800 0.211 0.000 4.956 19 G HA2 0.199 4.168 3.960 0.016 0.000 0.263 19 G HA3 0.199 4.212 3.960 0.089 0.000 0.263 19 G C -0.209 174.741 174.900 0.083 0.000 0.958 19 G CA 0.347 45.501 45.100 0.089 0.000 0.749 19 G HN -0.107 8.282 8.290 0.320 0.094 0.356 20 Y N -1.343 118.997 120.300 0.066 0.000 2.516 20 Y HA 0.023 4.597 4.550 0.039 0.000 0.291 20 Y C -0.342 175.582 175.900 0.040 0.000 1.131 20 Y CA -0.725 57.408 58.100 0.055 0.000 1.281 20 Y CB -0.001 38.503 38.460 0.074 0.000 1.013 20 Y HN -0.718 7.791 8.280 0.381 0.000 0.554 21 R N -3.724 116.475 120.500 -0.503 0.000 3.749 21 R HA -0.396 3.701 4.340 -0.406 0.000 0.527 21 R C -0.796 175.266 176.300 -0.396 0.000 0.241 21 R CA 0.929 56.792 56.100 -0.395 0.000 1.639 21 R CB -1.047 29.137 30.300 -0.194 0.000 1.007 21 R HN -0.119 7.742 8.270 -0.607 0.045 0.563 22 R N -2.018 118.267 120.500 -0.359 0.000 3.519 22 R HA 0.059 4.261 4.340 -0.231 0.000 0.259 22 R C -0.390 175.716 176.300 -0.322 0.000 0.988 22 R CA -0.179 55.673 56.100 -0.412 0.000 0.836 22 R CB 0.439 30.113 30.300 -1.044 0.000 1.632 22 R HN 0.042 8.124 8.270 -0.313 0.000 0.406 23 A N -0.447 122.205 122.820 -0.279 0.000 2.054 23 A HA -0.195 4.044 4.320 -0.136 0.000 0.223 23 A C -0.126 177.237 177.584 -0.368 0.000 1.169 23 A CA 2.685 54.619 52.037 -0.172 0.000 0.655 23 A CB -0.139 18.917 19.000 0.092 0.000 0.812 23 A HN 0.216 8.158 8.150 -0.347 0.000 0.462 24 G N -5.077 103.406 108.800 -0.529 0.000 2.519 24 G HA2 -0.140 3.586 3.960 -0.389 0.000 0.229 24 G HA3 -0.140 3.441 3.960 -0.631 0.000 0.229 24 G C -0.976 173.423 174.900 -0.835 0.000 1.333 24 G CA -0.513 44.216 45.100 -0.620 0.000 0.939 24 G HN -0.354 7.657 8.290 -0.402 0.038 0.501 25 F N -1.594 118.264 119.950 -0.155 0.000 2.791 25 F HA 0.192 4.722 4.527 0.005 0.000 0.316 25 F C -0.702 175.127 175.800 0.047 0.000 1.134 25 F CA -1.211 56.800 58.000 0.018 0.000 1.222 25 F CB 1.272 40.406 39.000 0.223 0.000 1.034 25 F HN -0.388 7.795 8.300 -0.195 0.000 0.516 26 S N -1.094 114.610 115.700 0.007 0.000 3.559 26 S HA -0.356 3.998 4.470 -0.193 0.000 0.369 26 S C -0.338 174.162 174.600 -0.167 0.000 0.987 26 S CA 0.500 58.617 58.200 -0.138 0.000 1.187 26 S CB -1.221 61.873 63.200 -0.177 0.000 0.914 26 S HN -0.116 8.134 8.310 -0.100 0.000 0.480 27 F N -0.262 119.493 119.950 -0.326 0.000 2.549 27 F HA -0.278 4.170 4.527 -0.132 0.000 0.400 27 F C 0.098 175.647 175.800 -0.420 0.000 1.011 27 F CA -0.327 57.477 58.000 -0.328 0.000 1.148 27 F CB -0.406 38.373 39.000 -0.368 0.000 0.993 27 F HN -0.652 7.713 8.300 0.117 0.004 0.540 28 H N 3.387 122.500 119.070 0.070 0.000 2.505 28 H HA 0.124 4.745 4.556 0.108 0.000 0.358 28 H C -0.261 175.259 175.328 0.320 0.000 1.304 28 H CA -0.555 55.572 56.048 0.132 0.000 1.393 28 H CB 1.907 31.710 29.762 0.069 0.000 1.591 28 H HN -0.068 8.232 8.280 0.033 0.000 0.595 29 L N 1.873 123.354 121.223 0.431 0.000 2.433 29 L HA -0.186 4.349 4.340 0.326 0.000 0.284 29 L C -0.442 176.515 176.870 0.145 0.000 1.120 29 L CA 0.405 55.412 54.840 0.278 0.000 0.879 29 L CB -1.479 40.687 42.059 0.177 0.000 1.232 29 L HN 0.059 8.666 8.230 0.397 -0.139 0.454 30 G N 5.155 114.020 108.800 0.108 0.000 2.399 30 G HA2 -0.149 3.823 3.960 0.019 0.000 0.256 30 G HA3 -0.149 3.834 3.960 0.038 0.000 0.256 30 G C -3.011 171.892 174.900 0.005 0.000 1.236 30 G CA -0.048 45.075 45.100 0.039 0.000 0.914 30 G HN -0.525 7.846 8.290 0.134 0.000 0.482 31 D N 1.670 122.058 120.400 -0.020 0.000 2.256 31 D HA 0.546 5.444 4.640 -0.047 -0.286 0.240 31 D C -0.972 175.274 176.300 -0.089 0.000 1.062 31 D CA -1.130 52.843 54.000 -0.046 0.000 0.832 31 D CB 1.460 42.240 40.800 -0.032 0.000 1.135 31 D HN -0.031 8.330 8.370 -0.014 0.000 0.484 32 N N 3.113 121.723 118.700 -0.150 0.000 2.342 32 N HA 0.236 4.868 4.740 -0.179 0.000 0.293 32 N C -0.981 174.441 175.510 -0.147 0.000 1.026 32 N CA -0.994 51.922 53.050 -0.223 0.000 0.857 32 N CB 2.822 40.998 38.487 -0.519 0.000 1.256 32 N HN -0.249 8.051 8.380 -0.134 0.000 0.484 33 S N 3.789 119.424 115.700 -0.109 0.000 2.586 33 S HA 0.198 4.766 4.470 -0.045 -0.125 0.274 33 S C -0.927 173.631 174.600 -0.069 0.000 1.281 33 S CA 0.317 58.478 58.200 -0.065 0.000 1.035 33 S CB 1.158 64.332 63.200 -0.043 0.000 0.962 33 S HN 0.225 8.469 8.310 -0.110 0.000 0.512 34 L N 3.183 124.384 121.223 -0.036 0.000 2.334 34 L HA 0.348 4.650 4.340 -0.063 0.000 0.276 34 L C -1.556 175.295 176.870 -0.032 0.000 1.014 34 L CA -2.063 52.755 54.840 -0.037 0.000 0.815 34 L CB 2.988 45.043 42.059 -0.007 0.000 1.268 34 L HN 0.860 8.984 8.230 -0.015 0.097 0.428 35 A N 4.104 126.894 122.820 -0.050 0.000 2.366 35 A HA -0.087 4.211 4.320 -0.036 0.000 0.249 35 A C -1.351 176.190 177.584 -0.072 0.000 1.084 35 A CA -0.449 51.558 52.037 -0.050 0.000 0.794 35 A CB 0.748 19.717 19.000 -0.052 0.000 1.034 35 A HN 0.139 8.253 8.150 -0.061 0.000 0.491 36 A N 1.541 124.319 122.820 -0.071 0.000 2.473 36 A HA -0.121 4.263 4.320 -0.139 -0.148 0.282 36 A C -0.670 176.803 177.584 -0.186 0.000 1.163 36 A CA 0.243 52.209 52.037 -0.118 0.000 0.827 36 A CB -0.526 18.437 19.000 -0.061 0.000 1.098 36 A HN 0.137 8.258 8.150 -0.048 0.000 0.515 37 V N 3.366 123.087 119.914 -0.321 0.000 3.113 37 V HA 0.256 4.246 4.120 -0.216 0.000 0.316 37 V C 0.838 176.619 176.094 -0.522 0.000 1.125 37 V CA -2.649 59.462 62.300 -0.315 0.000 1.026 37 V CB 2.782 34.472 31.823 -0.221 0.000 1.080 37 V HN -0.480 7.464 8.190 -0.409 0.000 0.444 38 S N 3.309 118.817 115.700 -0.320 0.000 2.398 38 S HA -0.281 4.228 4.470 -0.249 -0.188 0.220 38 S C 0.730 175.133 174.600 -0.328 0.000 1.038 38 S CA 3.126 61.166 58.200 -0.266 0.000 1.080 38 S CB 0.515 63.651 63.200 -0.107 0.000 1.039 38 S HN 0.439 8.623 8.310 -0.210 0.000 0.419 39 E N -4.416 115.696 120.200 -0.147 0.000 2.560 39 E HA 0.118 4.547 4.350 0.133 0.000 0.190 39 E C 0.328 176.954 176.600 0.043 0.000 0.956 39 E CA 0.377 56.807 56.400 0.049 0.000 1.515 39 E CB 0.326 30.124 29.700 0.164 0.000 1.930 39 E HN 0.036 8.324 8.360 -0.119 0.000 0.939 40 S N 0.886 116.579 115.700 -0.012 0.000 2.381 40 S HA -0.476 4.008 4.470 0.022 0.000 0.230 40 S C 1.390 176.005 174.600 0.024 0.000 1.052 40 S CA 3.866 62.070 58.200 0.006 0.000 1.068 40 S CB -0.687 62.506 63.200 -0.012 0.000 0.918 40 S HN 0.010 8.293 8.310 -0.045 0.000 0.448 41 Q N 3.062 122.864 119.800 0.005 0.000 2.012 41 Q HA -0.360 3.996 4.340 0.027 0.000 0.211 41 Q C 1.748 177.799 176.000 0.085 0.000 1.009 41 Q CA 2.643 58.467 55.803 0.035 0.000 0.866 41 Q CB -0.760 27.986 28.738 0.013 0.000 0.945 41 Q HN -0.248 7.989 8.270 -0.046 0.006 0.414 42 L N 0.144 121.450 121.223 0.138 0.000 1.971 42 L HA -0.398 4.018 4.340 0.128 0.000 0.215 42 L C 1.721 178.646 176.870 0.091 0.000 1.072 42 L CA 3.087 58.010 54.840 0.138 0.000 0.758 42 L CB -0.552 41.618 42.059 0.184 0.000 0.889 42 L HN -0.528 7.809 8.230 0.178 0.000 0.433 43 A N -3.061 119.808 122.820 0.081 0.000 1.933 43 A HA -0.417 3.936 4.320 0.054 0.000 0.218 43 A C 2.184 179.799 177.584 0.052 0.000 1.175 43 A CA 3.043 55.115 52.037 0.058 0.000 0.628 43 A CB -0.731 18.299 19.000 0.050 0.000 0.814 43 A HN -0.472 7.733 8.150 0.092 0.000 0.444 44 Q N -0.820 119.013 119.800 0.054 0.000 2.079 44 Q HA -0.226 4.140 4.340 0.043 0.000 0.200 44 Q C 2.568 178.607 176.000 0.064 0.000 0.974 44 Q CA 2.809 58.643 55.803 0.052 0.000 0.840 44 Q CB -0.076 28.692 28.738 0.050 0.000 0.898 44 Q HN 0.317 8.414 8.270 0.057 0.208 0.430 45 L N -2.464 118.808 121.223 0.081 0.000 2.179 45 L HA -0.220 4.191 4.340 0.117 0.000 0.208 45 L C 1.458 178.377 176.870 0.082 0.000 1.096 45 L CA 2.040 56.941 54.840 0.101 0.000 0.779 45 L CB -0.285 41.844 42.059 0.117 0.000 0.922 45 L HN 0.078 8.356 8.230 0.080 0.000 0.443 46 K N -3.116 117.323 120.400 0.065 0.000 2.228 46 K HA -0.208 4.142 4.320 0.050 0.000 0.202 46 K C 1.311 177.937 176.600 0.043 0.000 1.051 46 K CA 1.469 57.786 56.287 0.051 0.000 0.960 46 K CB 0.529 33.056 32.500 0.045 0.000 0.743 46 K HN -0.044 8.246 8.250 0.067 0.000 0.458 47 A N -1.743 121.102 122.820 0.042 0.000 2.024 47 A HA -0.170 4.167 4.320 0.029 0.000 0.220 47 A C 0.157 177.760 177.584 0.033 0.000 1.164 47 A CA 1.897 53.954 52.037 0.033 0.000 0.643 47 A CB 0.026 19.044 19.000 0.030 0.000 0.806 47 A HN -0.537 7.543 8.150 0.047 0.099 0.451 48 D N -1.782 118.643 120.400 0.042 0.000 2.347 48 D HA 0.243 4.904 4.640 0.035 0.000 0.235 48 D C -1.574 174.753 176.300 0.045 0.000 1.149 48 D CA -3.160 50.867 54.000 0.045 0.000 0.850 48 D CB 0.447 41.282 40.800 0.059 0.000 1.061 48 D HN -0.514 7.857 8.370 0.051 0.029 0.487 49 P HA 0.124 4.560 4.420 0.026 0.000 0.225 49 P C -1.361 175.956 177.300 0.027 0.000 1.768 49 P CA -0.042 63.075 63.100 0.027 0.000 0.943 49 P CB -1.086 30.626 31.700 0.021 0.000 1.936 50 R N -1.401 119.120 120.500 0.035 0.000 3.062 50 R HA 0.257 4.604 4.340 0.012 0.000 0.161 50 R C -0.766 175.531 176.300 -0.004 0.000 0.778 50 R CA 0.746 56.861 56.100 0.025 0.000 1.168 50 R CB 2.373 32.709 30.300 0.061 0.000 1.618 50 R HN 0.118 8.336 8.270 0.045 0.079 0.566 51 L N -3.161 118.079 121.223 0.028 0.000 2.347 51 L HA 0.288 4.593 4.340 -0.058 0.000 0.268 51 L C -0.178 176.708 176.870 0.028 0.000 1.019 51 L CA -2.349 52.497 54.840 0.010 0.000 0.806 51 L CB 1.227 43.342 42.059 0.093 0.000 1.339 51 L HN -0.598 7.671 8.230 0.065 0.000 0.463 52 V N -3.502 116.424 119.914 0.021 0.000 2.667 52 V HA 0.303 4.437 4.120 0.024 0.000 0.308 52 V C -1.652 174.467 176.094 0.041 0.000 1.048 52 V CA -0.860 61.453 62.300 0.023 0.000 0.928 52 V CB 2.601 34.426 31.823 0.003 0.000 1.004 52 V HN 0.052 8.247 8.190 0.008 0.000 0.444 53 V N 4.609 124.547 119.914 0.040 0.000 2.482 53 V HA 0.261 4.412 4.120 0.053 0.000 0.295 53 V C -1.356 174.758 176.094 0.033 0.000 1.026 53 V CA -1.522 60.808 62.300 0.049 0.000 0.856 53 V CB 1.266 33.130 31.823 0.068 0.000 1.001 53 V HN 0.106 8.315 8.190 0.032 0.000 0.424 54 Q N 8.829 128.646 119.800 0.028 0.000 2.337 54 Q HA 0.434 4.776 4.340 0.002 0.000 0.270 54 Q C -1.329 174.679 176.000 0.014 0.000 1.043 54 Q CA -1.846 53.964 55.803 0.010 0.000 0.794 54 Q CB 3.343 32.082 28.738 0.001 0.000 1.281 54 Q HN -0.318 7.971 8.270 0.032 0.000 0.446 55 I N 0.348 120.908 120.570 -0.017 0.000 2.395 55 I HA 0.223 4.417 4.170 0.040 0.000 0.289 55 I C -0.138 175.951 176.117 -0.046 0.000 1.023 55 I CA -0.563 60.715 61.300 -0.037 0.000 1.350 55 I CB 0.030 37.910 38.000 -0.200 0.000 1.409 55 I HN 0.306 8.494 8.210 -0.037 0.000 0.507 56 T N 4.413 118.963 114.554 -0.005 0.000 2.912 56 T HA 0.219 4.554 4.350 -0.025 0.000 0.326 56 T C -0.035 174.670 174.700 0.008 0.000 1.080 56 T CA -0.866 61.230 62.100 -0.006 0.000 1.000 56 T CB 0.890 69.763 68.868 0.009 0.000 1.008 56 T HN 0.242 8.506 8.240 0.039 0.000 0.473 57 E N 6.870 127.059 120.200 -0.019 0.000 2.042 57 E HA 0.249 4.622 4.350 0.038 0.000 0.260 57 E C -0.773 175.830 176.600 0.004 0.000 0.975 57 E CA -1.126 55.275 56.400 0.001 0.000 0.799 57 E CB 0.759 30.439 29.700 -0.034 0.000 1.131 57 E HN 0.520 8.855 8.360 -0.042 0.000 0.423 58 T N 5.071 119.635 114.554 0.016 0.000 3.416 58 T HA -0.207 4.146 4.350 0.004 0.000 0.247 58 T C -0.002 174.705 174.700 0.013 0.000 0.973 58 T CA 0.429 62.536 62.100 0.011 0.000 1.166 58 T CB -0.471 68.405 68.868 0.014 0.000 1.040 58 T HN 0.400 8.656 8.240 0.027 0.000 0.746 59 G N 6.715 115.519 108.800 0.007 0.000 2.500 59 G HA2 -0.130 3.833 3.960 0.005 0.000 0.227 59 G HA3 -0.130 3.838 3.960 0.013 0.000 0.227 59 G C -1.422 173.481 174.900 0.005 0.000 1.157 59 G CA 0.082 45.186 45.100 0.008 0.000 0.945 59 G HN -0.115 8.155 8.290 0.001 0.021 0.518 60 S N -1.915 113.783 115.700 -0.003 0.000 2.240 60 S HA 0.036 4.503 4.470 -0.004 0.000 0.234 60 S C -1.170 173.421 174.600 -0.016 0.000 0.850 60 S CA -0.569 57.626 58.200 -0.008 0.000 1.015 60 S CB 0.999 64.193 63.200 -0.010 0.000 1.268 60 S HN -0.298 8.009 8.310 -0.005 0.000 0.384 61 Q N 1.577 121.369 119.800 -0.013 0.000 2.242 61 Q HA 0.076 4.405 4.340 -0.019 0.000 0.246 61 Q C -0.481 175.509 176.000 -0.016 0.000 0.883 61 Q CA -0.139 55.655 55.803 -0.015 0.000 0.984 61 Q CB 0.131 28.862 28.738 -0.011 0.000 1.096 61 Q HN -0.102 8.163 8.270 -0.009 0.000 0.452 62 E N -0.386 119.803 120.200 -0.019 0.000 2.202 62 E HA 0.145 4.486 4.350 -0.015 0.000 0.272 62 E C 0.311 176.895 176.600 -0.026 0.000 0.951 62 E CA -0.261 56.128 56.400 -0.018 0.000 0.813 62 E CB 1.027 30.719 29.700 -0.014 0.000 1.151 62 E HN -0.483 7.765 8.360 -0.021 0.099 0.398 63 G N 1.597 110.384 108.800 -0.023 0.000 3.185 63 G HA2 -0.291 3.655 3.960 -0.023 0.000 0.242 63 G HA3 -0.291 3.648 3.960 -0.036 0.000 0.242 63 G C -0.161 174.725 174.900 -0.025 0.000 1.754 63 G CA -0.309 44.775 45.100 -0.027 0.000 1.225 63 G HN 0.316 8.595 8.290 -0.018 0.000 0.539 64 G N 2.145 110.927 108.800 -0.030 0.000 2.358 64 G HA2 -0.319 3.625 3.960 -0.027 0.000 0.224 64 G HA3 -0.319 3.629 3.960 -0.021 0.000 0.224 64 G C -1.129 173.756 174.900 -0.025 0.000 1.073 64 G CA -0.349 44.736 45.100 -0.025 0.000 0.635 64 G HN 0.200 8.468 8.290 -0.037 0.000 0.509 65 E N -2.024 118.162 120.200 -0.024 0.000 7.284 65 E HA -0.209 4.129 4.350 -0.020 0.000 0.335 65 E C -0.500 176.090 176.600 -0.016 0.000 0.856 65 E CA 0.187 56.574 56.400 -0.022 0.000 1.267 65 E CB 0.216 29.900 29.700 -0.026 0.000 0.931 65 E HN -0.013 8.235 8.360 -0.024 0.098 0.275 66 G N 1.891 110.683 108.800 -0.013 0.000 3.518 66 G HA2 -0.023 3.930 3.960 -0.010 0.000 0.273 66 G HA3 -0.023 3.931 3.960 -0.009 0.000 0.273 66 G C -1.050 173.845 174.900 -0.008 0.000 1.199 66 G CA -0.138 44.956 45.100 -0.010 0.000 0.899 66 G HN 0.080 8.362 8.290 -0.013 0.000 0.533 67 L N 0.789 122.006 121.223 -0.009 0.000 2.283 67 L HA 0.387 4.724 4.340 -0.006 0.000 0.281 67 L C -0.445 176.421 176.870 -0.007 0.000 1.033 67 L CA -0.239 54.596 54.840 -0.007 0.000 0.848 67 L CB 0.069 42.123 42.059 -0.007 0.000 1.226 67 L HN -0.389 7.735 8.230 -0.011 0.098 0.429 68 S N 5.007 120.703 115.700 -0.005 0.000 2.387 68 S HA -0.093 4.373 4.470 -0.006 0.000 0.221 68 S C 0.615 175.213 174.600 -0.003 0.000 1.041 68 S CA 0.603 58.800 58.200 -0.005 0.000 0.959 68 S CB 0.622 63.819 63.200 -0.005 0.000 0.843 68 S HN 0.404 8.711 8.310 -0.005 0.000 0.488 69 K N 1.254 121.653 120.400 -0.003 0.000 2.149 69 K HA 0.003 4.323 4.320 -0.001 0.000 0.245 69 K C -0.554 176.046 176.600 -0.001 0.000 1.024 69 K CA 0.468 56.754 56.287 -0.001 0.000 0.899 69 K CB 0.786 33.285 32.500 -0.001 0.000 1.038 69 K HN -0.014 8.234 8.250 -0.003 0.000 0.496 70 E N -0.648 119.553 120.200 0.001 0.000 1.686 70 E HA 0.083 4.434 4.350 0.002 0.000 0.242 70 E C -1.924 174.678 176.600 0.003 0.000 1.064 70 E CA 0.916 57.317 56.400 0.002 0.000 1.555 70 E CB -0.752 28.950 29.700 0.002 0.000 4.074 70 E HN 0.227 8.588 8.360 0.001 0.000 0.884 71 P HA -0.072 4.351 4.420 0.005 0.000 0.215 71 P C -0.585 176.718 177.300 0.004 0.000 1.153 71 P CA 0.686 63.789 63.100 0.004 0.000 0.853 71 P CB -0.026 31.675 31.700 0.003 0.000 0.788 72 A N -2.483 120.339 122.820 0.003 0.000 2.257 72 A HA 0.018 4.340 4.320 0.003 0.000 0.289 72 A C -0.765 176.820 177.584 0.003 0.000 1.095 72 A CA -0.629 51.409 52.037 0.002 0.000 0.836 72 A CB 1.244 20.245 19.000 0.002 0.000 1.111 72 A HN -0.533 7.618 8.150 0.002 0.000 0.497 73 G N -1.533 107.269 108.800 0.003 0.000 2.781 73 G HA2 -0.130 3.831 3.960 0.002 0.000 0.468 73 G HA3 -0.130 3.831 3.960 0.003 0.000 0.468 73 G C -0.958 173.944 174.900 0.003 0.000 1.186 73 G CA -0.768 44.334 45.100 0.002 0.000 1.220 73 G HN -0.105 8.187 8.290 0.002 0.000 0.564 74 S N 0.587 116.288 115.700 0.003 0.000 3.590 74 S HA -0.243 4.229 4.470 0.002 0.000 0.527 74 S C -1.473 173.129 174.600 0.003 0.000 0.745 74 S CA 0.350 58.552 58.200 0.003 0.000 1.392 74 S CB 0.236 63.438 63.200 0.003 0.000 0.906 74 S HN 0.025 8.336 8.310 0.002 0.000 0.760 75 D N 2.200 122.601 120.400 0.003 0.000 2.312 75 D HA 0.108 4.750 4.640 0.003 0.000 0.252 75 D C -0.142 176.160 176.300 0.003 0.000 1.150 75 D CA 0.463 54.465 54.000 0.003 0.000 0.870 75 D CB 0.866 41.668 40.800 0.003 0.000 1.153 75 D HN 0.155 8.527 8.370 0.003 0.000 0.457 76 E N 3.228 123.430 120.200 0.003 0.000 2.406 76 E HA 0.007 4.359 4.350 0.003 0.000 0.204 76 E C -1.053 175.549 176.600 0.003 0.000 0.820 76 E CA 0.510 56.912 56.400 0.003 0.000 1.136 76 E CB 1.353 31.055 29.700 0.003 0.000 1.129 76 E HN 0.395 8.758 8.360 0.004 0.000 0.530 77 Q N -0.321 119.481 119.800 0.004 0.000 2.305 77 Q HA 0.225 4.567 4.340 0.004 0.000 0.271 77 Q C -0.508 175.494 176.000 0.004 0.000 1.046 77 Q CA 0.040 55.845 55.803 0.004 0.000 0.798 77 Q CB 1.444 30.185 28.738 0.004 0.000 1.286 77 Q HN -0.009 8.264 8.270 0.004 0.000 0.435 78 K N 1.243 121.646 120.400 0.004 0.000 3.118 78 K HA -0.003 4.320 4.320 0.005 0.000 0.239 78 K C -1.064 175.539 176.600 0.005 0.000 2.173 78 K CA 0.256 56.545 56.287 0.005 0.000 1.423 78 K CB 1.525 34.028 32.500 0.004 0.000 2.463 78 K HN 0.257 8.510 8.250 0.004 0.000 0.515 79 Q N 0.319 120.121 119.800 0.005 0.000 2.387 79 Q HA -0.226 4.117 4.340 0.005 0.000 0.342 79 Q C -0.455 175.548 176.000 0.005 0.000 1.318 79 Q CA -0.019 55.787 55.803 0.005 0.000 0.909 79 Q CB -0.245 28.496 28.738 0.005 0.000 1.032 79 Q HN -0.018 8.255 8.270 0.004 0.000 0.308 80 L N -1.246 119.980 121.223 0.005 0.000 3.572 80 L HA -0.473 3.870 4.340 0.005 0.000 0.053 80 L C -0.256 176.617 176.870 0.005 0.000 4.349 80 L CA 1.771 56.614 54.840 0.005 0.000 0.629 80 L CB -0.470 41.593 42.059 0.006 0.000 3.504 80 L HN 0.107 8.340 8.230 0.005 0.000 0.812 81 R N -1.426 119.077 120.500 0.006 0.000 2.362 81 R HA -0.445 3.899 4.340 0.006 0.000 0.325 81 R C -1.574 174.729 176.300 0.005 0.000 1.082 81 R CA 0.754 56.857 56.100 0.006 0.000 0.940 81 R CB -0.937 29.366 30.300 0.005 0.000 2.664 81 R HN 0.224 8.474 8.270 0.006 0.025 0.501 82 A N 2.020 124.844 122.820 0.006 0.000 1.547 82 A HA 0.093 4.416 4.320 0.005 0.000 0.206 82 A C -1.600 175.988 177.584 0.006 0.000 1.773 82 A CA -0.117 51.923 52.037 0.005 0.000 1.530 82 A CB 1.060 20.063 19.000 0.005 0.000 1.435 82 A HN 0.216 8.370 8.150 0.007 0.000 0.420 83 D N -0.013 120.391 120.400 0.007 0.000 2.934 83 D HA 0.261 4.906 4.640 0.008 0.000 0.230 83 D C -2.782 173.524 176.300 0.009 0.000 1.204 83 D CA -1.802 52.203 54.000 0.008 0.000 0.873 83 D CB 1.366 42.171 40.800 0.008 0.000 1.645 83 D HN -0.222 8.152 8.370 0.007 0.000 0.502 84 P HA 0.235 4.661 4.420 0.011 0.000 0.271 84 P C -1.873 175.434 177.300 0.012 0.000 1.220 84 P CA -0.755 62.352 63.100 0.011 0.000 0.768 84 P CB 0.063 31.770 31.700 0.013 0.000 0.848 85 P HA -0.159 4.269 4.420 0.013 0.000 0.212 85 P C 0.818 178.128 177.300 0.016 0.000 1.178 85 P CA 1.012 64.121 63.100 0.014 0.000 0.915 85 P CB 0.407 32.116 31.700 0.015 0.000 0.788 86 S N -6.371 109.339 115.700 0.016 0.000 3.635 86 S HA -0.293 4.186 4.470 0.014 0.000 0.328 86 S C -1.273 173.341 174.600 0.022 0.000 1.135 86 S CA 1.420 59.630 58.200 0.016 0.000 0.942 86 S CB -0.427 62.782 63.200 0.016 0.000 0.930 86 S HN 0.323 8.641 8.310 0.014 0.000 0.512 87 T N -0.244 114.326 114.554 0.027 0.000 3.327 87 T HA 0.222 4.596 4.350 0.040 0.000 0.373 87 T C -0.827 173.906 174.700 0.054 0.000 1.589 87 T CA 0.441 62.563 62.100 0.037 0.000 1.497 87 T CB 0.378 69.264 68.868 0.031 0.000 1.032 87 T HN -0.296 7.935 8.240 0.024 0.023 0.640 88 D N 3.035 123.474 120.400 0.064 0.000 2.846 88 D HA -0.027 4.688 4.640 0.126 0.000 0.200 88 D C -0.687 175.691 176.300 0.130 0.000 1.421 88 D CA 1.241 55.294 54.000 0.089 0.000 1.400 88 D CB 1.057 41.875 40.800 0.030 0.000 1.461 88 D HN -0.084 8.318 8.370 0.052 0.000 0.352 89 L N -0.337 120.901 121.223 0.024 0.000 2.156 89 L HA -0.175 4.023 4.340 -0.236 0.000 0.208 89 L C 1.524 178.484 176.870 0.150 0.000 1.095 89 L CA 2.368 57.193 54.840 -0.024 0.000 0.770 89 L CB -0.064 41.948 42.059 -0.078 0.000 0.914 89 L HN 0.112 8.345 8.230 0.004 0.000 0.439 90 N N -2.174 116.593 118.700 0.111 0.000 2.091 90 N HA -0.340 4.444 4.740 0.074 0.000 0.193 90 N C 0.674 176.255 175.510 0.119 0.000 1.021 90 N CA 3.134 56.240 53.050 0.094 0.000 0.862 90 N CB -0.089 38.433 38.487 0.058 0.000 1.018 90 N HN 0.402 8.809 8.380 0.078 0.019 0.429 91 T N -5.705 108.944 114.554 0.157 0.000 3.025 91 T HA -0.250 4.099 4.350 -0.003 0.000 0.270 91 T C 0.020 174.693 174.700 -0.044 0.000 1.126 91 T CA 1.779 63.907 62.100 0.047 0.000 1.105 91 T CB -0.052 68.816 68.868 0.000 0.000 0.884 91 T HN -0.593 7.755 8.240 0.189 0.005 0.522 92 F N 2.780 122.675 119.950 -0.090 0.000 2.368 92 F HA 0.086 4.506 4.527 -0.178 0.000 0.362 92 F C -0.022 175.719 175.800 -0.099 0.000 1.137 92 F CA -0.318 57.596 58.000 -0.143 0.000 1.161 92 F CB -0.826 38.060 39.000 -0.190 0.000 1.265 92 F HN -0.168 8.241 8.300 0.513 0.199 0.530 93 T N 4.072 118.625 114.554 -0.003 0.000 2.975 93 T HA -0.079 4.286 4.350 0.025 0.000 0.220 93 T C 0.095 174.804 174.700 0.015 0.000 1.011 93 T CA 0.591 62.694 62.100 0.004 0.000 1.880 93 T CB 1.134 69.985 68.868 -0.027 0.000 1.348 93 T HN -0.239 7.943 8.240 -0.097 0.000 0.415 94 V N -4.661 115.250 119.914 -0.004 0.000 3.155 94 V HA 0.144 4.282 4.120 0.029 0.000 0.225 94 V C 0.317 176.416 176.094 0.009 0.000 1.462 94 V CA 1.794 64.103 62.300 0.015 0.000 1.270 94 V CB 1.574 33.412 31.823 0.025 0.000 1.112 94 V HN -0.254 7.922 8.190 -0.024 0.000 0.479 95 E N -0.606 119.589 120.200 -0.008 0.000 2.285 95 E HA -0.172 4.200 4.350 0.035 0.000 0.194 95 E C 1.891 178.469 176.600 -0.036 0.000 0.997 95 E CA 2.597 58.997 56.400 -0.000 0.000 0.845 95 E CB -0.529 29.168 29.700 -0.005 0.000 0.782 95 E HN 0.307 8.657 8.360 -0.017 0.000 0.491 96 Q N -0.037 119.699 119.800 -0.107 0.000 2.020 96 Q HA -0.174 4.065 4.340 -0.167 0.000 0.198 96 Q C 2.021 177.877 176.000 -0.240 0.000 0.974 96 Q CA 3.306 58.984 55.803 -0.208 0.000 0.829 96 Q CB -0.788 27.731 28.738 -0.365 0.000 0.894 96 Q HN 0.220 8.391 8.270 -0.103 0.037 0.433 97 L N -2.820 118.249 121.223 -0.257 0.000 1.971 97 L HA -0.465 3.155 4.340 -1.199 0.000 0.215 97 L C 1.603 178.524 176.870 0.085 0.000 1.072 97 L CA 3.421 58.098 54.840 -0.272 0.000 0.758 97 L CB -1.402 40.703 42.059 0.076 0.000 0.889 97 L HN -0.092 8.029 8.230 -0.181 0.000 0.433 98 K N -2.577 117.846 120.400 0.038 0.000 2.152 98 K HA -0.379 3.784 4.320 -0.261 0.000 0.206 98 K C 2.283 179.046 176.600 0.272 0.000 1.048 98 K CA 3.034 59.396 56.287 0.127 0.000 0.933 98 K CB -0.747 31.936 32.500 0.306 0.000 0.721 98 K HN -0.653 7.613 8.250 0.027 0.000 0.447 99 A N -1.376 121.529 122.820 0.143 0.000 2.081 99 A HA 0.109 4.530 4.320 0.167 0.000 0.214 99 A C 1.992 179.649 177.584 0.122 0.000 1.158 99 A CA 1.608 53.718 52.037 0.122 0.000 0.724 99 A CB -0.153 18.875 19.000 0.045 0.000 0.826 99 A HN -0.464 7.608 8.150 0.066 0.117 0.463 100 Q N -0.537 119.334 119.800 0.118 0.000 2.204 100 Q HA -0.104 4.311 4.340 0.125 0.000 0.198 100 Q C 2.278 178.500 176.000 0.370 0.000 0.946 100 Q CA 2.230 58.145 55.803 0.185 0.000 0.859 100 Q CB 0.155 28.914 28.738 0.035 0.000 0.946 100 Q HN 0.201 8.274 8.270 0.068 0.237 0.474 101 L N -1.239 120.281 121.223 0.494 0.000 2.017 101 L HA -0.330 4.098 4.340 0.148 0.000 0.208 101 L C 1.883 178.883 176.870 0.217 0.000 1.073 101 L CA 3.659 58.644 54.840 0.242 0.000 0.745 101 L CB -0.142 41.874 42.059 -0.070 0.000 0.894 101 L HN 0.856 9.288 8.230 0.527 0.113 0.432 102 T N -2.730 112.010 114.554 0.310 0.000 2.821 102 T HA -0.380 4.125 4.350 0.258 0.000 0.267 102 T C 1.987 176.783 174.700 0.159 0.000 1.046 102 T CA 3.920 66.177 62.100 0.261 0.000 1.139 102 T CB -0.513 68.517 68.868 0.270 0.000 0.871 102 T HN -0.628 7.828 8.240 0.360 0.000 0.454 103 E N -0.413 119.878 120.200 0.151 0.000 2.482 103 E HA -0.133 4.270 4.350 0.088 0.000 0.196 103 E C 1.376 178.038 176.600 0.104 0.000 1.047 103 E CA 0.971 57.435 56.400 0.108 0.000 0.869 103 E CB -0.332 29.422 29.700 0.091 0.000 0.836 103 E HN -0.730 7.663 8.360 0.179 0.075 0.520 104 R N -3.265 117.310 120.500 0.126 0.000 2.282 104 R HA 0.112 4.508 4.340 0.094 0.000 0.195 104 R C 0.215 176.555 176.300 0.067 0.000 0.909 104 R CA 0.095 56.257 56.100 0.103 0.000 1.039 104 R CB 1.300 31.679 30.300 0.133 0.000 1.015 104 R HN -0.406 7.743 8.270 0.152 0.212 0.513 105 G N -0.414 108.429 108.800 0.073 0.000 2.215 105 G HA2 -0.304 3.691 3.960 0.058 0.000 0.198 105 G HA3 -0.304 3.680 3.960 0.040 0.000 0.198 105 G C -0.609 174.319 174.900 0.046 0.000 1.047 105 G CA -0.219 44.913 45.100 0.054 0.000 0.747 105 G HN -0.370 7.864 8.290 0.097 0.115 0.495 106 I N -0.372 120.241 120.570 0.072 0.000 2.649 106 I HA 0.140 4.338 4.170 0.047 0.000 0.275 106 I C -1.279 174.952 176.117 0.190 0.000 1.153 106 I CA -1.106 60.234 61.300 0.065 0.000 1.069 106 I CB 0.530 38.511 38.000 -0.031 0.000 1.227 106 I HN -0.079 8.194 8.210 0.105 0.000 0.505 107 T N 4.715 119.376 114.554 0.179 0.000 2.855 107 T HA -0.080 4.443 4.350 0.288 0.000 0.314 107 T C -0.260 174.646 174.700 0.343 0.000 1.077 107 T CA 0.496 62.729 62.100 0.222 0.000 1.095 107 T CB 0.637 69.542 68.868 0.063 0.000 0.987 107 T HN -0.082 8.223 8.240 0.108 0.000 0.546 108 F N 1.447 121.404 119.950 0.011 0.000 3.051 108 F HA 0.402 4.929 4.527 0.001 0.000 0.363 108 F C -1.621 174.187 175.800 0.014 0.000 1.257 108 F CA -0.771 57.235 58.000 0.010 0.000 1.126 108 F CB 0.229 39.239 39.000 0.016 0.000 1.476 108 F HN 0.078 8.246 8.300 -0.221 0.000 0.576 109 K N 3.702 124.087 120.400 -0.025 0.000 2.312 109 K HA 0.040 4.268 4.320 -0.154 0.000 0.206 109 K C 1.265 177.867 176.600 0.002 0.000 1.121 109 K CA 0.380 56.624 56.287 -0.072 0.000 0.923 109 K CB 0.345 32.804 32.500 -0.069 0.000 1.162 109 K HN 0.022 8.294 8.250 0.037 0.000 0.478 110 Q N -0.301 119.516 119.800 0.027 0.000 2.036 110 Q HA -0.032 4.322 4.340 0.023 0.000 0.195 110 Q C 0.927 176.961 176.000 0.057 0.000 0.971 110 Q CA 1.104 56.926 55.803 0.033 0.000 0.826 110 Q CB 0.613 29.365 28.738 0.023 0.000 0.896 110 Q HN 0.065 8.352 8.270 0.028 0.000 0.449 111 S N -2.534 113.209 115.700 0.073 0.000 2.607 111 S HA -0.065 4.441 4.470 0.060 0.000 0.272 111 S C -0.489 174.190 174.600 0.132 0.000 1.166 111 S CA -0.947 57.300 58.200 0.077 0.000 1.021 111 S CB 0.695 63.926 63.200 0.052 0.000 1.113 111 S HN -0.566 7.786 8.310 0.070 0.000 0.531 112 A N -0.334 122.541 122.820 0.092 0.000 2.687 112 A HA -0.207 4.124 4.320 0.018 0.000 0.299 112 A C 0.282 177.959 177.584 0.155 0.000 1.497 112 A CA 0.765 52.852 52.037 0.083 0.000 0.751 112 A CB -1.183 17.852 19.000 0.059 0.000 1.048 112 A HN 0.608 8.790 8.150 0.053 0.000 0.464 113 T N -1.221 113.401 114.554 0.113 0.000 2.545 113 T HA -0.347 4.091 4.350 0.147 0.000 0.261 113 T C 0.036 174.804 174.700 0.114 0.000 1.097 113 T CA 3.019 65.189 62.100 0.117 0.000 1.189 113 T CB 0.294 69.206 68.868 0.073 0.000 0.863 113 T HN 0.263 8.551 8.240 0.080 0.000 0.405 114 K N -6.251 114.192 120.400 0.073 0.000 2.824 114 K HA 0.049 4.412 4.320 0.072 0.000 0.178 114 K C 0.688 177.315 176.600 0.045 0.000 1.749 114 K CA 0.946 57.271 56.287 0.063 0.000 1.342 114 K CB -0.258 32.279 32.500 0.061 0.000 1.902 114 K HN -0.525 7.759 8.250 0.058 0.000 0.618 115 A N -0.316 122.526 122.820 0.036 0.000 2.072 115 A HA -0.108 4.230 4.320 0.030 0.000 0.216 115 A C 1.461 179.056 177.584 0.019 0.000 1.156 115 A CA 2.075 54.129 52.037 0.027 0.000 0.701 115 A CB -0.736 18.277 19.000 0.022 0.000 0.816 115 A HN 0.156 8.329 8.150 0.038 0.000 0.458 116 E N -1.318 118.891 120.200 0.015 0.000 2.140 116 E HA -0.102 4.243 4.350 -0.008 0.000 0.191 116 E C 2.150 178.737 176.600 -0.023 0.000 0.973 116 E CA 2.266 58.664 56.400 -0.004 0.000 0.829 116 E CB -0.411 29.288 29.700 -0.001 0.000 0.781 116 E HN 0.414 8.754 8.360 0.024 0.034 0.466 117 L N -4.312 116.897 121.223 -0.022 0.000 2.313 117 L HA 0.072 4.337 4.340 -0.126 0.000 0.214 117 L C 1.419 178.364 176.870 0.126 0.000 1.119 117 L CA 2.654 57.464 54.840 -0.050 0.000 0.809 117 L CB -0.655 41.287 42.059 -0.195 0.000 0.933 117 L HN -0.308 7.921 8.230 -0.002 0.000 0.449 118 I N -0.816 119.814 120.570 0.099 0.000 2.716 118 I HA -0.197 4.093 4.170 0.200 0.000 0.259 118 I C -0.042 176.139 176.117 0.106 0.000 1.172 118 I CA 0.916 62.295 61.300 0.131 0.000 1.478 118 I CB -0.599 37.446 38.000 0.075 0.000 1.104 118 I HN -0.566 7.642 8.210 0.053 0.034 0.439 119 A N -1.225 121.624 122.820 0.049 0.000 1.984 119 A HA -0.115 4.205 4.320 0.000 0.000 0.214 119 A C 1.215 178.784 177.584 -0.025 0.000 1.173 119 A CA 1.397 53.437 52.037 0.005 0.000 0.673 119 A CB 0.127 19.122 19.000 -0.008 0.000 0.830 119 A HN -0.690 7.385 8.150 0.036 0.097 0.453 120 L N -1.810 119.383 121.223 -0.051 0.000 1.997 120 L HA -0.324 3.932 4.340 -0.141 0.000 0.216 120 L C 0.282 177.023 176.870 -0.215 0.000 1.074 120 L CA 2.915 57.654 54.840 -0.168 0.000 0.763 120 L CB 0.507 42.391 42.059 -0.293 0.000 0.890 120 L HN -0.285 7.828 8.230 -0.027 0.101 0.434 121 F N -1.519 118.326 119.950 -0.174 0.000 2.526 121 F HA -0.312 4.105 4.527 -0.184 0.000 0.327 121 F C -1.240 174.366 175.800 -0.323 0.000 1.271 121 F CA 1.379 59.220 58.000 -0.265 0.000 0.992 121 F CB -2.023 36.727 39.000 -0.418 0.000 1.284 121 F HN -0.856 7.499 8.300 0.091 0.000 0.635 122 A N 3.926 126.677 122.820 -0.116 0.000 2.356 122 A HA 0.404 4.644 4.320 -0.134 0.000 0.310 122 A C -2.161 175.374 177.584 -0.080 0.000 1.075 122 A CA -2.879 49.093 52.037 -0.108 0.000 0.746 122 A CB 1.937 20.884 19.000 -0.089 0.000 1.221 122 A HN -0.099 7.958 8.150 -0.140 0.010 0.443 123 P HA 0.037 4.443 4.420 -0.024 0.000 0.268 123 P C -1.742 175.539 177.300 -0.031 0.000 1.485 123 P CA 0.147 63.225 63.100 -0.036 0.000 1.102 123 P CB -1.114 30.570 31.700 -0.026 0.000 1.501 124 A N 3.068 125.869 122.820 -0.033 0.000 2.758 124 A HA 0.085 4.391 4.320 -0.023 0.000 0.223 124 A C -1.444 176.124 177.584 -0.027 0.000 0.877 124 A CA 0.371 52.390 52.037 -0.030 0.000 1.152 124 A CB 1.026 20.004 19.000 -0.036 0.000 1.239 124 A HN -0.400 7.729 8.150 -0.036 0.000 0.470 125 D N 0.321 120.709 120.400 -0.020 0.000 2.359 125 D HA 0.057 4.683 4.640 -0.023 0.000 0.250 125 D C 0.200 176.493 176.300 -0.013 0.000 1.264 125 D CA 0.631 54.621 54.000 -0.017 0.000 0.911 125 D CB -0.270 40.524 40.800 -0.010 0.000 1.056 125 D HN -0.100 8.260 8.370 -0.016 0.000 0.499 126 G N 3.410 112.201 108.800 -0.015 0.000 3.118 126 G HA2 -0.129 3.825 3.960 -0.010 0.000 0.105 126 G HA3 -0.129 3.825 3.960 -0.010 0.000 0.105 126 G C -0.885 174.007 174.900 -0.014 0.000 1.918 126 G CA 0.843 45.936 45.100 -0.012 0.000 1.038 126 G HN 0.062 8.341 8.290 -0.019 0.000 0.293 127 E N -0.813 119.378 120.200 -0.015 0.000 3.566 127 E HA 0.132 4.472 4.350 -0.016 0.000 0.241 127 E C -1.171 175.418 176.600 -0.018 0.000 1.208 127 E CA 0.190 56.581 56.400 -0.016 0.000 1.773 127 E CB 1.683 31.376 29.700 -0.013 0.000 1.818 127 E HN 0.405 8.756 8.360 -0.015 0.000 0.865 128 K N -0.352 120.037 120.400 -0.018 0.000 2.889 128 K HA 0.194 4.501 4.320 -0.022 0.000 0.252 128 K C -1.518 175.071 176.600 -0.018 0.000 1.308 128 K CA 0.240 56.515 56.287 -0.020 0.000 0.952 128 K CB -0.242 32.247 32.500 -0.020 0.000 1.341 128 K HN -0.367 7.874 8.250 -0.016 0.000 0.548 129 S N 1.866 117.555 115.700 -0.019 0.000 2.646 129 S HA 0.046 4.508 4.470 -0.014 0.000 0.276 129 S C 0.046 174.635 174.600 -0.018 0.000 1.222 129 S CA -0.042 58.148 58.200 -0.016 0.000 1.014 129 S CB 1.080 64.271 63.200 -0.015 0.000 0.991 129 S HN 0.076 8.374 8.310 -0.021 0.000 0.533 130 E N 0.639 120.830 120.200 -0.015 0.000 2.873 130 E HA 0.205 4.543 4.350 -0.019 0.000 0.232 130 E C -1.539 175.054 176.600 -0.012 0.000 1.123 130 E CA -0.561 55.830 56.400 -0.015 0.000 0.809 130 E CB -0.367 29.324 29.700 -0.014 0.000 1.366 130 E HN 0.211 8.564 8.360 -0.012 0.000 0.400 131 A N 0.000 122.811 122.820 -0.015 0.000 2.254 131 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 131 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 131 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 131 A HN 0.000 8.138 8.150 -0.019 0.000 0.486