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 2bun_1_A DATA FIRST_RESID 5 DATA SEQUENCE LEADVTMTGS DLVSCCYRSL AAPDLTLRDL LDIVETSQAH NARAQLTGAL DATA SEQUENCE FYSQGVFFQW LEGHPAAVAE VMSHIQRDRR HSNVEILAEE SIAKRRFAGW DATA SEQUENCE HMQLSCSEAD MRSLGLAESR Q 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 5 L HA 0.000 4.342 4.340 0.003 0.000 0.249 5 L C 0.000 176.872 176.870 0.003 0.000 1.165 5 L CA 0.000 54.842 54.840 0.003 0.000 0.813 5 L CB 0.000 42.060 42.059 0.003 0.000 0.961 6 E N 2.198 122.400 120.200 0.003 0.000 2.227 6 E HA 0.318 4.671 4.350 0.004 0.000 0.268 6 E C -0.701 175.902 176.600 0.004 0.000 0.907 6 E CA -0.688 55.714 56.400 0.004 0.000 0.786 6 E CB 1.970 31.672 29.700 0.004 0.000 1.191 6 E HN 0.161 8.523 8.360 0.003 0.000 0.411 7 A N 3.185 126.007 122.820 0.005 0.000 2.363 7 A HA 0.028 4.351 4.320 0.005 0.000 0.270 7 A C -0.318 177.270 177.584 0.007 0.000 1.121 7 A CA -0.170 51.870 52.037 0.006 0.000 0.800 7 A CB 0.629 19.632 19.000 0.006 0.000 1.052 7 A HN 0.071 8.224 8.150 0.005 0.000 0.493 8 D N -0.684 119.720 120.400 0.007 0.000 2.313 8 D HA -0.064 4.581 4.640 0.008 0.000 0.247 8 D C 0.937 177.243 176.300 0.010 0.000 1.094 8 D CA -0.349 53.656 54.000 0.008 0.000 0.925 8 D CB 1.441 42.246 40.800 0.008 0.000 1.188 8 D HN -0.157 8.217 8.370 0.007 0.000 0.430 9 V N -1.117 118.804 119.914 0.011 0.000 2.720 9 V HA -0.092 4.035 4.120 0.012 0.000 0.256 9 V C -0.130 175.973 176.094 0.015 0.000 1.082 9 V CA 0.874 63.182 62.300 0.014 0.000 1.101 9 V CB 0.176 32.008 31.823 0.015 0.000 0.693 9 V HN 0.189 8.385 8.190 0.011 0.000 0.479 10 T N -4.265 110.298 114.554 0.015 0.000 0.541 10 T HA -0.474 3.938 4.350 0.016 -0.052 0.774 10 T C -0.492 174.221 174.700 0.022 0.000 0.992 10 T CA 1.152 63.262 62.100 0.017 0.000 4.077 10 T CB -0.644 68.233 68.868 0.015 0.000 2.303 10 T HN -0.228 8.373 8.240 0.014 -0.353 0.398 11 M N 3.102 122.716 119.600 0.024 0.000 2.685 11 M HA 0.074 4.573 4.480 0.033 0.000 0.316 11 M C 0.029 176.348 176.300 0.031 0.000 1.523 11 M CA 0.367 55.685 55.300 0.030 0.000 1.472 11 M CB -1.238 31.380 32.600 0.031 0.000 1.525 11 M HN 0.084 8.387 8.290 0.021 0.000 0.471 12 T N 1.528 116.102 114.554 0.033 0.000 2.874 12 T HA 0.259 4.628 4.350 0.032 0.000 0.321 12 T C -0.867 173.858 174.700 0.041 0.000 1.075 12 T CA -1.140 60.980 62.100 0.033 0.000 0.966 12 T CB 0.094 68.978 68.868 0.028 0.000 1.001 12 T HN -0.232 8.028 8.240 0.033 0.000 0.476 13 G N 4.951 113.778 108.800 0.046 0.000 3.148 13 G HA2 0.154 4.339 3.960 0.061 0.000 0.300 13 G HA3 0.154 4.149 3.960 0.058 0.000 0.300 13 G C -0.354 174.579 174.900 0.056 0.000 2.403 13 G CA 0.438 45.571 45.100 0.056 0.000 0.763 13 G HN -0.128 8.187 8.290 0.042 0.000 0.371 14 S N 2.458 118.192 115.700 0.057 0.000 2.406 14 S HA -0.179 4.319 4.470 0.046 0.000 0.224 14 S C -0.295 174.342 174.600 0.062 0.000 1.030 14 S CA 2.494 60.726 58.200 0.054 0.000 0.958 14 S CB 0.422 63.652 63.200 0.050 0.000 0.811 14 S HN 0.355 8.699 8.310 0.057 0.000 0.489 15 D N -1.178 119.276 120.400 0.090 0.000 2.943 15 D HA 0.129 4.798 4.640 0.049 0.000 0.347 15 D C -1.962 174.399 176.300 0.102 0.000 1.305 15 D CA -1.081 52.981 54.000 0.104 0.000 0.870 15 D CB -0.395 40.532 40.800 0.210 0.000 1.081 15 D HN -0.322 8.108 8.370 0.101 0.000 0.492 16 L N -0.278 120.985 121.223 0.067 0.000 2.322 16 L HA 0.923 5.491 4.340 0.057 -0.194 0.269 16 L C -0.453 176.439 176.870 0.036 0.000 1.012 16 L CA -1.512 53.365 54.840 0.061 0.000 0.815 16 L CB 2.742 44.852 42.059 0.084 0.000 1.295 16 L HN -0.583 7.627 8.230 0.063 0.057 0.438 17 V N 0.257 120.193 119.914 0.036 0.000 3.048 17 V HA 0.248 4.599 4.120 0.047 -0.203 0.303 17 V C -2.169 173.970 176.094 0.075 0.000 1.214 17 V CA -0.381 61.942 62.300 0.038 0.000 0.984 17 V CB 5.129 36.946 31.823 -0.010 0.000 1.054 17 V HN 0.899 9.116 8.190 0.045 0.000 0.430 18 S N 3.240 119.005 115.700 0.109 0.000 2.756 18 S HA 0.868 5.700 4.470 0.161 -0.265 0.303 18 S C -0.780 173.921 174.600 0.168 0.000 1.135 18 S CA -1.576 56.731 58.200 0.178 0.000 1.066 18 S CB 1.029 64.393 63.200 0.274 0.000 1.008 18 S HN 1.071 9.322 8.310 0.094 0.115 0.482 19 C N 8.794 128.185 119.300 0.151 0.000 2.325 19 C HA 0.455 5.193 4.460 0.120 -0.205 0.347 19 C C -0.933 174.169 174.990 0.188 0.000 1.263 19 C CA -0.164 58.938 59.018 0.140 0.000 1.806 19 C CB 0.965 28.770 27.740 0.108 0.000 2.405 19 C HN 0.541 8.847 8.230 0.126 0.000 0.537 20 C N 6.489 125.874 119.300 0.142 0.000 2.316 20 C HA 0.211 4.707 4.460 0.060 0.000 0.324 20 C C -1.724 173.234 174.990 -0.053 0.000 1.226 20 C CA -0.705 58.330 59.018 0.029 0.000 1.450 20 C CB 0.172 27.953 27.740 0.068 0.000 2.123 20 C HN 0.900 9.095 8.230 0.123 0.108 0.454 21 Y N 2.440 122.573 120.300 -0.279 0.000 2.549 21 Y HA 0.761 5.570 4.550 -0.096 -0.316 0.339 21 Y C -2.150 173.612 175.900 -0.230 0.000 1.053 21 Y CA -3.590 54.396 58.100 -0.190 0.000 1.105 21 Y CB 3.235 41.621 38.460 -0.123 0.000 1.258 21 Y HN 0.961 8.930 8.280 -0.517 0.000 0.478 22 R N 2.305 122.978 120.500 0.290 0.000 2.393 22 R HA 0.698 5.393 4.340 0.323 -0.161 0.315 22 R C -1.656 174.840 176.300 0.327 0.000 0.952 22 R CA -2.015 54.272 56.100 0.311 0.000 0.842 22 R CB 2.717 33.176 30.300 0.266 0.000 1.163 22 R HN 0.828 9.139 8.270 0.269 0.120 0.450 23 S N 2.746 118.687 115.700 0.401 0.000 2.661 23 S HA 0.335 4.905 4.470 0.166 0.000 0.285 23 S C -1.857 172.954 174.600 0.353 0.000 1.138 23 S CA -1.998 56.397 58.200 0.326 0.000 0.855 23 S CB 2.114 65.504 63.200 0.316 0.000 1.136 23 S HN 0.878 9.350 8.310 0.456 0.111 0.484 24 L N 1.709 123.099 121.223 0.278 0.000 3.255 24 L HA 0.218 4.623 4.340 0.108 0.000 0.293 24 L C -0.884 176.079 176.870 0.155 0.000 1.302 24 L CA -1.778 53.158 54.840 0.160 0.000 0.977 24 L CB -0.886 41.226 42.059 0.087 0.000 1.390 24 L HN 0.391 8.767 8.230 0.242 0.000 0.588 25 A N -1.096 121.920 122.820 0.327 0.000 1.507 25 A HA -0.400 4.351 4.320 0.718 0.000 0.289 25 A C -0.566 177.148 177.584 0.216 0.000 1.113 25 A CA 0.794 53.021 52.037 0.316 0.000 1.249 25 A CB -0.606 18.333 19.000 -0.101 0.000 0.887 25 A HN -0.118 8.411 8.150 0.632 0.000 0.186 26 A N 5.754 128.726 122.820 0.253 0.000 2.462 26 A HA 0.234 4.631 4.320 0.129 0.000 0.243 26 A C -0.047 177.614 177.584 0.128 0.000 1.076 26 A CA -2.264 49.869 52.037 0.160 0.000 0.773 26 A CB -0.049 19.041 19.000 0.150 0.000 1.010 26 A HN 0.130 8.504 8.150 0.334 -0.024 0.493 27 P HA -0.125 4.338 4.420 0.072 0.000 0.231 27 P C -0.747 176.594 177.300 0.069 0.000 1.158 27 P CA 1.416 64.558 63.100 0.071 0.000 0.763 27 P CB 0.008 31.740 31.700 0.053 0.000 0.805 28 D N -2.277 118.169 120.400 0.077 0.000 2.348 28 D HA 0.033 4.706 4.640 0.054 0.000 0.211 28 D C 0.064 176.409 176.300 0.075 0.000 0.998 28 D CA 0.921 54.962 54.000 0.067 0.000 0.873 28 D CB 0.183 41.022 40.800 0.065 0.000 0.925 28 D HN 0.058 8.359 8.370 0.088 0.122 0.524 29 L N 0.309 121.591 121.223 0.099 0.000 2.426 29 L HA -0.088 4.311 4.340 0.099 0.000 0.271 29 L C -0.645 176.273 176.870 0.080 0.000 1.169 29 L CA 0.573 55.478 54.840 0.108 0.000 0.836 29 L CB 0.498 42.658 42.059 0.167 0.000 1.112 29 L HN -0.470 7.645 8.230 0.112 0.182 0.465 30 T N -0.604 113.989 114.554 0.065 0.000 2.932 30 T HA 0.218 4.594 4.350 0.043 0.000 0.289 30 T C 0.557 175.279 174.700 0.036 0.000 1.039 30 T CA -2.055 60.072 62.100 0.044 0.000 1.024 30 T CB 1.757 70.644 68.868 0.033 0.000 1.090 30 T HN -0.398 7.882 8.240 0.066 0.000 0.496 31 L N 2.198 123.432 121.223 0.018 0.000 2.079 31 L HA -0.196 4.132 4.340 -0.020 0.000 0.210 31 L C 1.349 178.223 176.870 0.006 0.000 1.081 31 L CA 3.221 58.060 54.840 -0.002 0.000 0.752 31 L CB -0.085 41.970 42.059 -0.008 0.000 0.896 31 L HN 0.233 8.474 8.230 0.019 0.000 0.433 32 R N -2.145 118.363 120.500 0.012 0.000 2.115 32 R HA -0.270 4.076 4.340 0.009 0.000 0.230 32 R C 1.981 178.291 176.300 0.017 0.000 1.111 32 R CA 2.852 58.960 56.100 0.012 0.000 0.976 32 R CB -1.166 29.140 30.300 0.011 0.000 0.870 32 R HN 0.340 8.603 8.270 0.015 0.015 0.445 33 D N 0.035 120.450 120.400 0.025 0.000 2.117 33 D HA -0.193 4.458 4.640 0.019 0.000 0.198 33 D C 2.131 178.454 176.300 0.039 0.000 0.982 33 D CA 3.342 57.360 54.000 0.030 0.000 0.828 33 D CB 0.011 40.837 40.800 0.043 0.000 0.967 33 D HN -0.715 7.554 8.370 0.028 0.118 0.464 34 L N -0.175 121.078 121.223 0.050 0.000 2.046 34 L HA -0.229 4.173 4.340 0.104 0.000 0.208 34 L C 2.469 179.372 176.870 0.054 0.000 1.077 34 L CA 2.971 57.851 54.840 0.068 0.000 0.747 34 L CB -0.886 41.192 42.059 0.031 0.000 0.896 34 L HN -0.217 7.951 8.230 0.042 0.087 0.432 35 L N -2.483 118.758 121.223 0.030 0.000 2.201 35 L HA -0.248 4.114 4.340 0.038 0.000 0.212 35 L C 2.783 179.667 176.870 0.024 0.000 1.105 35 L CA 2.960 57.816 54.840 0.027 0.000 0.775 35 L CB -1.547 40.519 42.059 0.013 0.000 0.913 35 L HN 0.394 8.636 8.230 0.020 0.000 0.440 36 D N 0.360 120.770 120.400 0.017 0.000 2.120 36 D HA -0.159 4.482 4.640 0.001 0.000 0.202 36 D C 2.112 178.408 176.300 -0.007 0.000 0.972 36 D CA 3.180 57.182 54.000 0.003 0.000 0.837 36 D CB 0.573 41.372 40.800 -0.001 0.000 0.989 36 D HN -0.252 8.023 8.370 0.018 0.106 0.469 37 I N 0.695 121.265 120.570 0.000 0.000 2.091 37 I HA -0.507 3.628 4.170 -0.058 0.000 0.239 37 I C 2.329 178.426 176.117 -0.034 0.000 1.061 37 I CA 4.070 65.356 61.300 -0.023 0.000 1.317 37 I CB -0.057 37.949 38.000 0.009 0.000 1.031 37 I HN 0.227 8.280 8.210 0.014 0.165 0.401 38 V N 0.832 120.793 119.914 0.077 0.000 2.252 38 V HA -0.452 3.850 4.120 0.303 0.000 0.249 38 V C 1.604 177.727 176.094 0.047 0.000 1.056 38 V CA 4.096 66.513 62.300 0.195 0.000 1.022 38 V CB -0.517 31.473 31.823 0.278 0.000 0.641 38 V HN 0.564 8.701 8.190 0.095 0.110 0.445 39 E N -2.023 118.192 120.200 0.024 0.000 2.051 39 E HA -0.304 4.058 4.350 0.019 0.000 0.192 39 E C 2.626 179.190 176.600 -0.060 0.000 0.991 39 E CA 3.062 59.459 56.400 -0.005 0.000 0.799 39 E CB -0.608 29.092 29.700 0.001 0.000 0.748 39 E HN -0.654 7.726 8.360 0.034 0.000 0.449 40 T N -0.055 114.450 114.554 -0.082 0.000 2.904 40 T HA -0.161 4.141 4.350 -0.079 0.000 0.267 40 T C 2.087 176.690 174.700 -0.163 0.000 1.059 40 T CA 3.457 65.498 62.100 -0.098 0.000 1.137 40 T CB -0.228 68.597 68.868 -0.072 0.000 0.879 40 T HN -0.120 8.081 8.240 -0.066 0.000 0.467 41 S N 2.655 118.171 115.700 -0.307 0.000 2.368 41 S HA -0.295 3.948 4.470 -0.377 0.000 0.224 41 S C 2.259 176.494 174.600 -0.608 0.000 1.029 41 S CA 4.215 62.080 58.200 -0.559 0.000 0.988 41 S CB -0.677 61.953 63.200 -0.949 0.000 0.838 41 S HN 0.224 8.362 8.310 -0.287 0.000 0.462 42 Q N 2.711 122.221 119.800 -0.483 0.000 2.096 42 Q HA -0.407 3.829 4.340 -0.174 0.000 0.204 42 Q C 2.376 178.302 176.000 -0.122 0.000 0.982 42 Q CA 3.461 59.149 55.803 -0.193 0.000 0.850 42 Q CB -0.353 28.390 28.738 0.010 0.000 0.901 42 Q HN -0.153 7.852 8.270 -0.441 0.000 0.422 43 A N -1.121 121.638 122.820 -0.102 0.000 1.902 43 A HA -0.309 3.984 4.320 -0.045 0.000 0.217 43 A C 1.837 179.401 177.584 -0.033 0.000 1.181 43 A CA 3.023 55.024 52.037 -0.060 0.000 0.623 43 A CB -0.926 18.038 19.000 -0.060 0.000 0.818 43 A HN -0.479 7.588 8.150 -0.122 0.010 0.443 44 H N -0.611 118.347 119.070 -0.186 0.000 2.363 44 H HA -0.325 4.136 4.556 -0.158 0.000 0.301 44 H C 2.232 177.450 175.328 -0.185 0.000 1.074 44 H CA 3.247 59.180 56.048 -0.192 0.000 1.354 44 H CB 0.461 30.080 29.762 -0.238 0.000 1.397 44 H HN -0.126 8.059 8.280 -0.038 0.072 0.516 45 N N 0.015 118.621 118.700 -0.156 0.000 2.120 45 N HA -0.360 4.242 4.740 -0.231 0.000 0.188 45 N C 2.140 177.605 175.510 -0.075 0.000 1.024 45 N CA 3.186 56.123 53.050 -0.189 0.000 0.852 45 N CB -0.572 37.761 38.487 -0.256 0.000 1.003 45 N HN 0.453 8.583 8.380 -0.221 0.117 0.424 46 A N 0.436 123.227 122.820 -0.048 0.000 1.908 46 A HA -0.345 3.969 4.320 -0.011 0.000 0.218 46 A C 1.692 179.269 177.584 -0.011 0.000 1.181 46 A CA 2.966 54.991 52.037 -0.019 0.000 0.627 46 A CB -0.534 18.455 19.000 -0.017 0.000 0.818 46 A HN 0.472 8.472 8.150 -0.064 0.112 0.445 47 R N -1.141 119.357 120.500 -0.004 0.000 2.057 47 R HA -0.188 4.148 4.340 -0.006 0.000 0.229 47 R C 1.910 178.218 176.300 0.015 0.000 1.136 47 R CA 1.971 58.074 56.100 0.004 0.000 0.952 47 R CB -0.007 30.295 30.300 0.003 0.000 0.848 47 R HN -0.605 7.663 8.270 -0.003 0.000 0.430 48 A N -3.802 119.037 122.820 0.033 0.000 2.209 48 A HA -0.076 4.263 4.320 0.033 0.000 0.212 48 A C -0.959 176.624 177.584 -0.002 0.000 1.158 48 A CA 0.690 52.737 52.037 0.017 0.000 0.742 48 A CB 0.350 19.338 19.000 -0.020 0.000 0.790 48 A HN 0.149 8.210 8.150 0.049 0.119 0.472 49 Q N -9.273 110.523 119.800 -0.007 0.000 2.493 49 Q HA -0.400 3.945 4.340 0.007 0.000 0.260 49 Q C -1.590 174.415 176.000 0.008 0.000 0.873 49 Q CA 0.377 56.184 55.803 0.007 0.000 1.150 49 Q CB -2.761 25.988 28.738 0.017 0.000 1.393 49 Q HN -0.244 7.852 8.270 -0.011 0.167 0.607 50 L N -1.085 120.121 121.223 -0.027 0.000 2.292 50 L HA 0.808 5.406 4.340 -0.020 -0.270 0.284 50 L C 0.238 177.093 176.870 -0.024 0.000 1.065 50 L CA -0.376 54.436 54.840 -0.047 0.000 0.806 50 L CB 0.965 42.949 42.059 -0.125 0.000 1.175 50 L HN -0.308 7.847 8.230 -0.046 0.048 0.431 51 T N 0.324 114.870 114.554 -0.013 0.000 2.888 51 T HA 0.450 4.829 4.350 0.047 0.000 0.284 51 T C -1.257 173.324 174.700 -0.198 0.000 1.017 51 T CA -2.483 59.620 62.100 0.004 0.000 1.022 51 T CB 2.668 71.608 68.868 0.120 0.000 1.013 51 T HN 0.806 8.931 8.240 -0.014 0.107 0.465 52 G N -0.326 108.258 108.800 -0.361 0.000 2.550 52 G HA2 0.702 4.503 3.960 -0.266 0.000 0.293 52 G HA3 0.702 3.818 3.960 -1.408 0.000 0.293 52 G C -3.646 170.484 174.900 -1.283 0.000 1.402 52 G CA -0.134 44.455 45.100 -0.851 0.000 0.784 52 G HN -0.175 7.928 8.290 -0.208 0.062 0.482 53 A N -3.116 118.769 122.820 -1.559 0.000 2.566 53 A HA 0.591 4.415 4.320 -1.097 -0.163 0.290 53 A C -3.088 174.067 177.584 -0.714 0.000 1.071 53 A CA -0.469 50.876 52.037 -1.154 0.000 0.658 53 A CB 3.106 21.537 19.000 -0.948 0.000 1.285 53 A HN -0.299 6.912 8.150 -1.565 0.000 0.427 54 L N -1.388 119.511 121.223 -0.539 0.000 2.464 54 L HA 0.851 5.368 4.340 0.070 -0.135 0.266 54 L C -2.608 174.136 176.870 -0.210 0.000 0.965 54 L CA -0.936 53.795 54.840 -0.181 0.000 0.833 54 L CB 3.481 45.461 42.059 -0.132 0.000 1.296 54 L HN 0.159 8.000 8.230 -0.647 0.000 0.405 55 F N 3.880 124.012 119.950 0.303 0.000 2.375 55 F HA 0.519 5.407 4.527 0.206 -0.237 0.361 55 F C -1.534 174.454 175.800 0.314 0.000 1.117 55 F CA -1.945 56.217 58.000 0.271 0.000 1.037 55 F CB 1.880 41.028 39.000 0.245 0.000 1.192 55 F HN 0.972 9.502 8.300 0.568 0.111 0.452 56 Y N 7.398 127.843 120.300 0.241 0.000 2.326 56 Y HA 0.838 5.664 4.550 0.111 -0.210 0.329 56 Y C -1.410 174.522 175.900 0.054 0.000 0.973 56 Y CA -1.799 56.361 58.100 0.100 0.000 1.162 56 Y CB 2.562 41.025 38.460 0.005 0.000 1.147 56 Y HN 0.599 9.466 8.280 0.379 -0.360 0.456 57 S N 6.535 122.159 115.700 -0.126 0.000 2.535 57 S HA 0.355 4.870 4.470 0.076 0.000 0.272 57 S C -0.767 173.712 174.600 -0.201 0.000 1.149 57 S CA -0.658 57.513 58.200 -0.048 0.000 0.888 57 S CB 3.572 66.797 63.200 0.043 0.000 1.110 57 S HN 0.061 8.180 8.310 -0.317 0.000 0.463 58 Q N 0.262 119.985 119.800 -0.129 0.000 2.460 58 Q HA -0.387 3.915 4.340 -0.063 0.000 0.248 58 Q C -0.040 175.837 176.000 -0.205 0.000 0.847 58 Q CA 1.351 57.082 55.803 -0.119 0.000 1.214 58 Q CB -1.008 27.681 28.738 -0.082 0.000 1.523 58 Q HN 0.892 9.137 8.270 -0.043 0.000 0.602 59 G N -4.939 103.610 108.800 -0.418 0.000 2.159 59 G HA2 -0.313 3.502 3.960 -0.242 0.000 0.256 59 G HA3 -0.313 3.234 3.960 -0.688 0.000 0.256 59 G C -1.001 173.562 174.900 -0.561 0.000 0.977 59 G CA 0.046 44.843 45.100 -0.504 0.000 0.652 59 G HN -0.068 7.871 8.290 -0.503 0.050 0.531 60 V N -4.565 115.042 119.914 -0.512 0.000 2.612 60 V HA 0.307 4.325 4.120 -0.170 0.000 0.301 60 V C -2.271 173.667 176.094 -0.259 0.000 1.046 60 V CA -2.827 59.318 62.300 -0.258 0.000 0.946 60 V CB 1.314 33.094 31.823 -0.071 0.000 1.003 60 V HN -0.377 7.339 8.190 -0.496 0.177 0.459 61 F N 4.417 124.391 119.950 0.039 0.000 2.444 61 F HA 0.482 5.238 4.527 0.186 -0.117 0.342 61 F C -1.374 174.574 175.800 0.247 0.000 1.121 61 F CA -1.592 56.515 58.000 0.179 0.000 0.997 61 F CB 2.996 42.175 39.000 0.299 0.000 1.130 61 F HN 0.873 9.224 8.300 0.271 0.112 0.454 62 F N 6.243 126.411 119.950 0.364 0.000 2.460 62 F HA 0.686 5.463 4.527 0.161 -0.154 0.341 62 F C -2.581 173.358 175.800 0.232 0.000 1.130 62 F CA -1.732 56.406 58.000 0.229 0.000 0.962 62 F CB 3.559 42.655 39.000 0.159 0.000 1.171 62 F HN 1.248 9.809 8.300 0.619 0.111 0.436 63 Q N 9.184 128.634 119.800 -0.584 0.000 2.331 63 Q HA 0.571 5.052 4.340 0.013 -0.134 0.272 63 Q C -2.479 173.172 176.000 -0.581 0.000 1.062 63 Q CA -1.328 54.194 55.803 -0.468 0.000 0.806 63 Q CB 4.648 32.976 28.738 -0.684 0.000 1.312 63 Q HN 0.259 7.905 8.270 -1.039 0.000 0.431 64 W N 3.770 124.787 121.300 -0.472 0.000 3.062 64 W HA 0.742 5.252 4.660 -0.367 -0.071 0.336 64 W C -3.059 173.404 176.519 -0.093 0.000 1.224 64 W CA -1.889 55.269 57.345 -0.311 0.000 1.159 64 W CB 3.320 32.633 29.460 -0.245 0.000 1.454 64 W HN 0.118 8.352 8.180 0.090 0.000 0.569 65 L N -4.964 116.155 121.223 -0.174 0.000 2.464 65 L HA 0.819 5.069 4.340 -0.401 -0.150 0.266 65 L C -1.731 175.082 176.870 -0.094 0.000 0.965 65 L CA -1.162 53.544 54.840 -0.223 0.000 0.833 65 L CB 3.435 45.433 42.059 -0.101 0.000 1.296 65 L HN 0.586 8.868 8.230 0.085 0.000 0.405 66 E N 1.181 121.312 120.200 -0.114 0.000 2.133 66 E HA 0.876 5.473 4.350 0.082 -0.198 0.274 66 E C -0.305 176.304 176.600 0.015 0.000 0.930 66 E CA -1.713 54.701 56.400 0.023 0.000 0.770 66 E CB 2.580 32.329 29.700 0.081 0.000 1.104 66 E HN 0.913 9.034 8.360 -0.210 0.113 0.403 67 G N 1.673 110.493 108.800 0.033 0.000 2.550 67 G HA2 0.287 4.254 3.960 0.011 0.000 0.293 67 G HA3 0.287 4.279 3.960 0.053 0.000 0.293 67 G C -2.826 172.112 174.900 0.063 0.000 1.402 67 G CA 0.022 45.145 45.100 0.039 0.000 0.784 67 G HN 0.932 9.141 8.290 0.043 0.107 0.482 68 H N 2.294 121.367 119.070 0.005 0.000 2.929 68 H HA 0.435 5.293 4.556 0.020 -0.290 0.317 68 H C 0.018 175.351 175.328 0.008 0.000 1.031 68 H CA -1.298 54.757 56.048 0.011 0.000 1.466 68 H CB 0.958 30.725 29.762 0.008 0.000 1.482 68 H HN 0.430 8.814 8.280 0.173 0.000 0.561 69 P HA -0.323 4.004 4.420 -0.155 0.000 0.221 69 P C 0.639 177.823 177.300 -0.193 0.000 1.160 69 P CA 3.101 66.023 63.100 -0.297 0.000 0.933 69 P CB -0.204 31.304 31.700 -0.319 0.000 0.793 70 A N -4.108 118.580 122.820 -0.220 0.000 2.066 70 A HA -0.278 4.029 4.320 -0.023 0.000 0.218 70 A C 1.836 179.449 177.584 0.048 0.000 1.157 70 A CA 2.504 54.532 52.037 -0.016 0.000 0.670 70 A CB -0.988 18.051 19.000 0.066 0.000 0.804 70 A HN 0.178 8.024 8.150 -0.506 0.000 0.453 71 A N -0.290 122.582 122.820 0.088 0.000 1.897 71 A HA -0.273 4.087 4.320 0.067 0.000 0.215 71 A C 1.650 179.217 177.584 -0.028 0.000 1.181 71 A CA 2.879 54.950 52.037 0.058 0.000 0.620 71 A CB -0.498 18.555 19.000 0.088 0.000 0.821 71 A HN 0.135 8.230 8.150 0.121 0.128 0.443 72 V N -0.992 118.901 119.914 -0.035 0.000 2.343 72 V HA -0.486 3.583 4.120 -0.085 0.000 0.247 72 V C 2.148 178.221 176.094 -0.036 0.000 1.051 72 V CA 3.410 65.679 62.300 -0.052 0.000 1.036 72 V CB -1.371 30.433 31.823 -0.031 0.000 0.654 72 V HN -0.395 7.689 8.190 -0.025 0.091 0.451 73 A N -0.396 122.414 122.820 -0.017 0.000 1.929 73 A HA -0.281 4.042 4.320 0.005 0.000 0.216 73 A C 1.676 179.281 177.584 0.035 0.000 1.176 73 A CA 3.291 55.331 52.037 0.006 0.000 0.628 73 A CB -0.601 18.401 19.000 0.005 0.000 0.816 73 A HN 0.473 8.543 8.150 -0.024 0.065 0.444 74 E N -0.292 119.933 120.200 0.042 0.000 2.058 74 E HA -0.314 4.131 4.350 0.158 0.000 0.194 74 E C 2.316 178.971 176.600 0.092 0.000 0.997 74 E CA 3.136 59.594 56.400 0.097 0.000 0.801 74 E CB -0.172 29.571 29.700 0.072 0.000 0.746 74 E HN -0.080 8.104 8.360 0.026 0.192 0.450 75 V N 0.406 120.285 119.914 -0.059 0.000 2.255 75 V HA -0.518 3.493 4.120 -0.182 0.000 0.247 75 V C 2.188 178.281 176.094 -0.002 0.000 1.051 75 V CA 4.666 66.877 62.300 -0.149 0.000 1.018 75 V CB -0.232 31.396 31.823 -0.325 0.000 0.641 75 V HN 0.388 8.413 8.190 -0.085 0.114 0.445 76 M N -1.087 118.516 119.600 0.005 0.000 2.088 76 M HA -0.529 3.957 4.480 0.010 0.000 0.256 76 M C 2.473 178.799 176.300 0.044 0.000 1.071 76 M CA 3.319 58.631 55.300 0.019 0.000 1.097 76 M CB -1.354 31.252 32.600 0.009 0.000 1.315 76 M HN 0.639 8.748 8.290 -0.014 0.174 0.406 77 S N -1.068 114.677 115.700 0.075 0.000 2.399 77 S HA -0.299 4.185 4.470 0.023 0.000 0.231 77 S C 2.058 176.701 174.600 0.072 0.000 1.022 77 S CA 3.532 61.771 58.200 0.065 0.000 0.983 77 S CB -0.342 62.900 63.200 0.070 0.000 0.803 77 S HN 0.576 8.817 8.310 0.079 0.116 0.480 78 H N 0.155 119.231 119.070 0.011 0.000 2.428 78 H HA -0.143 4.419 4.556 0.009 0.000 0.296 78 H C 1.023 176.349 175.328 -0.005 0.000 1.062 78 H CA 2.742 58.800 56.048 0.016 0.000 1.350 78 H CB 0.631 30.433 29.762 0.067 0.000 1.403 78 H HN -0.519 7.859 8.280 0.332 0.101 0.533 79 I N -2.039 118.593 120.570 0.102 0.000 2.339 79 I HA -0.248 3.935 4.170 0.021 0.000 0.245 79 I C 1.902 178.053 176.117 0.056 0.000 1.096 79 I CA 2.316 63.645 61.300 0.049 0.000 1.408 79 I CB 0.578 38.605 38.000 0.046 0.000 1.092 79 I HN 0.032 8.203 8.210 0.108 0.103 0.423 80 Q N -1.724 118.090 119.800 0.022 0.000 2.561 80 Q HA -0.186 4.295 4.340 -0.027 -0.157 0.217 80 Q C 1.026 177.024 176.000 -0.004 0.000 0.980 80 Q CA 1.447 57.242 55.803 -0.012 0.000 0.927 80 Q CB -0.606 28.108 28.738 -0.040 0.000 0.980 80 Q HN 0.265 8.429 8.270 0.018 0.117 0.525 81 R N -2.252 118.249 120.500 0.002 0.000 2.426 81 R HA 0.187 4.520 4.340 -0.011 0.000 0.263 81 R C -0.033 176.272 176.300 0.007 0.000 0.961 81 R CA -1.495 54.600 56.100 -0.008 0.000 1.086 81 R CB -1.078 29.203 30.300 -0.033 0.000 1.186 81 R HN -0.172 8.023 8.270 0.007 0.079 0.537 82 D N -0.934 119.489 120.400 0.039 0.000 2.002 82 D HA -0.197 4.454 4.640 0.018 0.000 0.260 82 D C 0.537 176.874 176.300 0.062 0.000 1.159 82 D CA 1.208 55.243 54.000 0.058 0.000 0.961 82 D CB 0.507 41.404 40.800 0.163 0.000 1.222 82 D HN -0.158 8.153 8.370 0.058 0.094 0.500 83 R N -5.633 114.929 120.500 0.104 0.000 2.109 83 R HA -0.112 4.278 4.340 0.083 0.000 0.065 83 R C 0.531 176.903 176.300 0.121 0.000 0.638 83 R CA 0.486 56.639 56.100 0.088 0.000 2.173 83 R CB -0.712 29.619 30.300 0.051 0.000 0.848 83 R HN 0.358 8.738 8.270 0.182 0.000 0.562 84 R N -0.017 120.558 120.500 0.124 0.000 2.088 84 R HA -0.234 4.174 4.340 0.113 0.000 0.232 84 R C -0.769 175.698 176.300 0.278 0.000 1.136 84 R CA 3.107 59.284 56.100 0.129 0.000 0.926 84 R CB 0.274 30.564 30.300 -0.016 0.000 0.837 84 R HN 0.177 8.431 8.270 0.088 0.068 0.429 85 H N -3.935 115.221 119.070 0.145 0.000 2.685 85 H HA 0.293 5.118 4.556 0.447 0.000 0.286 85 H C 0.055 175.479 175.328 0.161 0.000 1.102 85 H CA -2.763 53.434 56.048 0.248 0.000 1.254 85 H CB -0.059 29.737 29.762 0.056 0.000 1.397 85 H HN -0.239 8.343 8.280 0.504 0.000 0.473 86 S N 5.920 121.784 115.700 0.274 0.000 2.615 86 S HA -0.482 4.067 4.470 0.132 0.000 0.330 86 S C 0.168 174.794 174.600 0.044 0.000 1.300 86 S CA 3.670 61.953 58.200 0.140 0.000 1.166 86 S CB -0.044 63.238 63.200 0.137 0.000 1.246 86 S HN 0.694 9.217 8.310 0.342 -0.007 0.442 87 N N -3.579 115.105 118.700 -0.026 0.000 2.272 87 N HA 0.060 4.763 4.740 -0.061 0.000 0.228 87 N C -0.640 174.732 175.510 -0.229 0.000 1.206 87 N CA -0.094 52.905 53.050 -0.085 0.000 0.855 87 N CB 1.924 40.389 38.487 -0.036 0.000 1.248 87 N HN -0.700 7.633 8.380 -0.007 0.043 0.476 88 V N 2.201 121.870 119.914 -0.409 0.000 5.882 88 V HA -0.462 3.300 4.120 -0.597 0.000 0.179 88 V C -1.580 174.263 176.094 -0.419 0.000 0.704 88 V CA 1.284 63.152 62.300 -0.720 0.000 0.539 88 V CB -0.587 30.316 31.823 -1.532 0.000 0.377 88 V HN -0.477 7.512 8.190 -0.335 0.000 0.413 89 E N 7.099 127.193 120.200 -0.177 0.000 1.861 89 E HA 0.071 4.367 4.350 -0.091 0.000 0.263 89 E C 0.246 176.852 176.600 0.011 0.000 1.137 89 E CA -0.759 55.602 56.400 -0.064 0.000 0.944 89 E CB -1.062 28.641 29.700 0.004 0.000 1.092 89 E HN 0.030 8.333 8.360 -0.095 0.000 0.420 90 I N 4.511 125.061 120.570 -0.033 0.000 2.044 90 I HA -0.436 3.858 4.170 0.207 0.000 0.234 90 I C 1.557 177.720 176.117 0.077 0.000 1.031 90 I CA 3.188 64.531 61.300 0.072 0.000 1.305 90 I CB -0.612 37.401 38.000 0.022 0.000 1.026 90 I HN -0.042 8.038 8.210 -0.140 0.046 0.392 91 L N -8.718 112.529 121.223 0.040 0.000 5.218 91 L HA -0.394 3.961 4.340 0.025 0.000 0.447 91 L C -1.414 175.487 176.870 0.051 0.000 1.040 91 L CA 1.040 55.904 54.840 0.040 0.000 1.035 91 L CB -1.395 40.691 42.059 0.044 0.000 1.762 91 L HN 0.226 8.465 8.230 0.016 0.000 0.756 92 A N -1.137 121.723 122.820 0.067 0.000 2.375 92 A HA 0.278 4.632 4.320 0.056 0.000 0.291 92 A C -2.210 175.418 177.584 0.073 0.000 1.160 92 A CA -0.531 51.548 52.037 0.069 0.000 0.747 92 A CB 1.774 20.825 19.000 0.086 0.000 1.170 92 A HN -0.566 7.463 8.150 0.078 0.167 0.458 93 E N 4.902 125.137 120.200 0.058 0.000 2.255 93 E HA 0.515 5.083 4.350 0.074 -0.173 0.256 93 E C -1.381 175.248 176.600 0.049 0.000 0.887 93 E CA -0.944 55.490 56.400 0.056 0.000 0.782 93 E CB 1.940 31.663 29.700 0.038 0.000 1.214 93 E HN 0.377 8.766 8.360 0.048 0.000 0.417 94 E N 4.418 124.655 120.200 0.061 0.000 2.272 94 E HA 0.427 4.801 4.350 0.040 0.000 0.269 94 E C -1.040 175.593 176.600 0.055 0.000 0.877 94 E CA -1.931 54.501 56.400 0.053 0.000 0.755 94 E CB 2.878 32.613 29.700 0.059 0.000 1.192 94 E HN 0.489 8.896 8.360 0.079 0.000 0.422 95 S N 3.398 119.122 115.700 0.040 0.000 2.455 95 S HA -0.019 4.579 4.470 0.032 -0.109 0.278 95 S C -0.200 174.431 174.600 0.052 0.000 1.216 95 S CA -0.188 58.034 58.200 0.036 0.000 1.055 95 S CB -0.166 63.047 63.200 0.021 0.000 0.939 95 S HN 0.295 8.625 8.310 0.033 0.000 0.494 96 I N 2.176 122.785 120.570 0.065 0.000 3.133 96 I HA 0.571 4.785 4.170 0.074 0.000 0.311 96 I C -1.434 174.728 176.117 0.075 0.000 1.072 96 I CA -2.281 59.068 61.300 0.080 0.000 1.015 96 I CB 3.655 41.724 38.000 0.115 0.000 1.233 96 I HN -0.149 8.052 8.210 0.061 0.045 0.473 97 A N -2.091 120.776 122.820 0.079 0.000 2.115 97 A HA 0.228 4.743 4.320 0.066 -0.155 0.211 97 A C 0.242 177.876 177.584 0.083 0.000 1.169 97 A CA 0.284 52.365 52.037 0.072 0.000 0.787 97 A CB 0.573 19.610 19.000 0.061 0.000 0.858 97 A HN 0.298 8.498 8.150 0.083 0.000 0.474 98 K N -4.002 116.460 120.400 0.104 0.000 0.820 98 K HA -0.373 4.044 4.320 0.161 0.000 0.789 98 K C -0.198 176.466 176.600 0.106 0.000 2.208 98 K CA 1.565 57.928 56.287 0.126 0.000 1.494 98 K CB -0.321 32.253 32.500 0.123 0.000 2.681 98 K HN -0.143 8.101 8.250 0.107 0.070 0.276 99 R N -2.225 118.345 120.500 0.118 0.000 1.507 99 R HA -0.074 4.311 4.340 0.075 0.000 0.044 99 R C 0.608 176.951 176.300 0.072 0.000 0.803 99 R CA 0.770 56.919 56.100 0.081 0.000 3.420 99 R CB -0.759 29.574 30.300 0.054 0.000 0.729 99 R HN 0.468 8.832 8.270 0.156 0.000 0.578 100 R N -1.061 119.504 120.500 0.109 0.000 2.133 100 R HA -0.282 4.029 4.340 -0.047 0.000 0.245 100 R C 0.965 177.168 176.300 -0.161 0.000 1.137 100 R CA 2.662 58.790 56.100 0.046 0.000 0.947 100 R CB 0.095 30.578 30.300 0.306 0.000 0.865 100 R HN 0.116 8.476 8.270 0.149 0.000 0.437 101 F N -4.472 115.541 119.950 0.105 0.000 2.593 101 F HA 0.115 4.707 4.527 0.109 0.000 0.320 101 F C -1.130 174.710 175.800 0.066 0.000 1.060 101 F CA -0.853 57.203 58.000 0.093 0.000 0.940 101 F CB 2.798 41.842 39.000 0.073 0.000 1.268 101 F HN -0.843 7.825 8.300 0.377 -0.142 0.475 102 A N -0.305 122.659 122.820 0.240 0.000 2.419 102 A HA 0.194 4.588 4.320 0.123 0.000 0.233 102 A C -1.576 176.080 177.584 0.119 0.000 1.217 102 A CA -0.058 52.062 52.037 0.138 0.000 0.944 102 A CB 1.535 20.585 19.000 0.084 0.000 1.025 102 A HN 0.463 8.778 8.150 0.275 0.000 0.524 103 G N -3.619 105.279 108.800 0.163 0.000 2.704 103 G HA2 0.218 4.163 3.960 -0.024 0.000 0.293 103 G HA3 0.218 4.214 3.960 0.061 0.000 0.293 103 G C -1.927 172.997 174.900 0.039 0.000 1.421 103 G CA -0.817 44.317 45.100 0.058 0.000 0.870 103 G HN -0.857 7.569 8.290 0.303 0.045 0.492 104 W N 1.666 122.831 121.300 -0.225 0.000 2.316 104 W HA 0.223 4.914 4.660 -0.334 -0.232 0.321 104 W C -2.053 174.263 176.519 -0.338 0.000 1.203 104 W CA -0.299 56.873 57.345 -0.289 0.000 1.214 104 W CB 1.356 30.655 29.460 -0.268 0.000 1.169 104 W HN 0.349 8.626 8.180 0.162 0.000 0.561 105 H N 4.030 122.438 119.070 -1.103 0.000 2.731 105 H HA 0.109 4.321 4.556 -0.573 0.000 0.368 105 H C -1.224 173.251 175.328 -1.422 0.000 1.168 105 H CA -0.993 54.495 56.048 -0.933 0.000 1.181 105 H CB 3.617 33.052 29.762 -0.545 0.000 1.743 105 H HN -0.142 7.356 8.280 -1.254 0.030 0.547 106 M N -0.239 118.948 119.600 -0.689 0.000 2.371 106 M HA 0.250 4.428 4.480 -0.503 0.000 0.287 106 M C -1.024 175.153 176.300 -0.205 0.000 1.149 106 M CA -1.002 54.011 55.300 -0.480 0.000 0.929 106 M CB 2.199 34.630 32.600 -0.283 0.000 1.683 106 M HN 0.268 8.329 8.290 -0.381 0.000 0.470 107 Q N 2.052 121.774 119.800 -0.131 0.000 2.096 107 Q HA -0.031 4.264 4.340 -0.075 0.000 0.197 107 Q C 0.781 176.745 176.000 -0.059 0.000 0.964 107 Q CA 2.025 57.785 55.803 -0.071 0.000 0.838 107 Q CB 0.807 29.537 28.738 -0.014 0.000 0.906 107 Q HN 0.302 8.506 8.270 -0.110 0.000 0.444 108 L N -0.674 120.500 121.223 -0.082 0.000 2.418 108 L HA -0.130 4.155 4.340 -0.092 0.000 0.274 108 L C -0.481 176.362 176.870 -0.045 0.000 1.135 108 L CA 0.550 55.330 54.840 -0.099 0.000 0.870 108 L CB -0.458 41.479 42.059 -0.203 0.000 1.154 108 L HN -0.585 7.598 8.230 -0.079 0.000 0.462 109 S N 4.724 120.403 115.700 -0.034 0.000 3.081 109 S HA 0.164 4.634 4.470 -0.000 0.000 0.316 109 S C -1.027 173.566 174.600 -0.013 0.000 1.089 109 S CA -1.689 56.504 58.200 -0.013 0.000 0.897 109 S CB 1.762 64.957 63.200 -0.008 0.000 1.358 109 S HN -0.140 8.145 8.310 -0.041 0.000 0.678 110 C N 2.508 121.805 119.300 -0.005 0.000 2.669 110 C HA -0.057 4.399 4.460 -0.006 0.000 0.380 110 C C -0.552 174.434 174.990 -0.006 0.000 1.145 110 C CA 0.826 59.842 59.018 -0.004 0.000 1.349 110 C CB -2.420 25.320 27.740 -0.000 0.000 1.941 110 C HN 0.071 8.300 8.230 -0.001 0.000 0.559 111 S N 1.909 117.602 115.700 -0.012 0.000 3.832 111 S HA -0.327 4.134 4.470 -0.015 0.000 0.719 111 S C -0.654 173.938 174.600 -0.013 0.000 1.382 111 S CA 0.924 59.118 58.200 -0.011 0.000 1.406 111 S CB -0.023 63.175 63.200 -0.004 0.000 0.425 111 S HN 0.014 8.301 8.310 -0.015 0.014 0.834 112 E N -0.921 119.274 120.200 -0.008 0.000 2.330 112 E HA 0.038 4.383 4.350 -0.008 0.000 0.200 112 E C 0.098 176.701 176.600 0.005 0.000 0.922 112 E CA -0.113 56.285 56.400 -0.003 0.000 0.935 112 E CB 0.654 30.355 29.700 0.001 0.000 0.917 112 E HN 0.119 8.476 8.360 -0.005 0.000 0.491 113 A N 1.203 124.026 122.820 0.006 0.000 2.406 113 A HA -0.215 4.109 4.320 0.007 0.000 0.675 113 A C 0.160 177.750 177.584 0.011 0.000 0.167 113 A CA 0.015 52.056 52.037 0.008 0.000 0.098 113 A CB -0.552 18.452 19.000 0.007 0.000 3.910 113 A HN -0.212 7.941 8.150 0.004 0.000 0.539 114 D N 0.457 120.864 120.400 0.011 0.000 2.593 114 D HA -0.401 4.246 4.640 0.011 0.000 0.176 114 D C 0.584 176.894 176.300 0.016 0.000 1.580 114 D CA 2.707 56.715 54.000 0.013 0.000 1.831 114 D CB -0.695 40.112 40.800 0.012 0.000 1.384 114 D HN 0.626 9.002 8.370 0.010 0.000 0.479 115 M N -2.933 116.679 119.600 0.019 0.000 2.618 115 M HA 0.074 4.568 4.480 0.023 0.000 0.240 115 M C 1.385 177.701 176.300 0.027 0.000 1.123 115 M CA 2.166 57.481 55.300 0.025 0.000 1.060 115 M CB 0.035 32.655 32.600 0.033 0.000 1.535 115 M HN -0.461 7.788 8.290 0.019 0.052 0.507 116 R N 0.698 121.211 120.500 0.022 0.000 2.170 116 R HA -0.350 4.005 4.340 0.026 0.000 0.242 116 R C 1.659 177.972 176.300 0.021 0.000 1.145 116 R CA 2.972 59.085 56.100 0.021 0.000 0.984 116 R CB -1.443 28.867 30.300 0.015 0.000 0.869 116 R HN 0.349 8.656 8.270 0.019 -0.025 0.455 117 S N -1.148 114.563 115.700 0.019 0.000 2.507 117 S HA -0.051 4.583 4.470 0.015 -0.154 0.235 117 S C 0.952 175.563 174.600 0.018 0.000 0.988 117 S CA 2.119 60.329 58.200 0.016 0.000 0.944 117 S CB 0.071 63.280 63.200 0.014 0.000 0.762 117 S HN -0.611 7.670 8.310 0.018 0.039 0.526 118 L N -2.103 119.134 121.223 0.023 0.000 2.628 118 L HA 0.098 4.449 4.340 0.018 0.000 0.229 118 L C -0.301 176.587 176.870 0.029 0.000 1.137 118 L CA -0.360 54.494 54.840 0.024 0.000 0.909 118 L CB -0.316 41.759 42.059 0.027 0.000 1.137 118 L HN -0.371 7.681 8.230 0.026 0.193 0.470 119 G N -2.282 106.537 108.800 0.032 0.000 4.081 119 G HA2 -0.154 3.837 3.960 0.051 0.000 0.192 119 G HA3 -0.154 3.824 3.960 0.030 0.000 0.192 119 G C 0.105 175.029 174.900 0.039 0.000 0.917 119 G CA 0.695 45.818 45.100 0.038 0.000 0.915 119 G HN -0.655 7.580 8.290 0.029 0.072 0.330 120 L N 2.753 123.999 121.223 0.039 0.000 1.961 120 L HA -0.132 4.229 4.340 0.033 0.000 0.210 120 L C -0.074 176.810 176.870 0.023 0.000 1.072 120 L CA 1.661 56.519 54.840 0.030 0.000 0.749 120 L CB 0.409 42.481 42.059 0.023 0.000 0.889 120 L HN -0.572 7.683 8.230 0.041 0.000 0.432 121 A N -3.241 119.591 122.820 0.020 0.000 3.000 121 A HA 0.143 4.473 4.320 0.016 0.000 0.315 121 A C -0.793 176.800 177.584 0.016 0.000 1.434 121 A CA -1.142 50.905 52.037 0.016 0.000 1.108 121 A CB -1.316 17.692 19.000 0.013 0.000 1.171 121 A HN 0.081 8.114 8.150 0.021 0.129 0.524 122 E N 4.120 124.330 120.200 0.016 0.000 2.028 122 E HA -0.171 4.188 4.350 0.015 0.000 0.190 122 E C -0.204 176.403 176.600 0.012 0.000 0.984 122 E CA 1.727 58.136 56.400 0.015 0.000 0.800 122 E CB 0.403 30.112 29.700 0.016 0.000 0.758 122 E HN 0.001 8.332 8.360 0.018 0.039 0.448 123 S N -4.381 111.326 115.700 0.011 0.000 2.651 123 S HA 0.144 4.620 4.470 0.009 0.000 0.279 123 S C -0.666 173.939 174.600 0.009 0.000 1.148 123 S CA -0.907 57.299 58.200 0.010 0.000 0.837 123 S CB 2.042 65.248 63.200 0.009 0.000 1.138 123 S HN -0.385 7.932 8.310 0.012 0.000 0.478 124 R N -0.391 120.114 120.500 0.008 0.000 2.087 124 R HA 0.193 4.538 4.340 0.008 0.000 0.213 124 R C 0.541 176.846 176.300 0.007 0.000 1.137 124 R CA 0.728 56.833 56.100 0.008 0.000 1.022 124 R CB 0.734 31.038 30.300 0.007 0.000 0.920 124 R HN 0.258 8.532 8.270 0.008 0.000 0.451 125 Q N 0.000 119.804 119.800 0.007 0.000 2.315 125 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 125 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 125 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 125 Q HN 0.000 8.274 8.270 0.007 0.000 0.481