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 1pus_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLQIAVGI IRNENNEIFI TRRAADAHMA NKLEFPGGKI EMGETPEQAV DATA SEQUENCE VRELQEEVGI TPQHFSLFEK LEYEFPDRHI TLWFWLVERW EGEPWGKEGQ DATA SEQUENCE PGEWMSLVGL NADDFPPANE PVIAKLKRL 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 M HA 0.000 4.492 4.480 0.020 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 K N 3.118 123.550 120.400 0.054 0.000 2.383 2 K HA -0.022 4.333 4.320 0.058 0.000 0.286 2 K C -1.443 175.219 176.600 0.105 0.000 1.051 2 K CA 0.367 56.694 56.287 0.067 0.000 0.974 2 K CB 0.657 33.193 32.500 0.060 0.000 0.968 2 K HN 0.180 8.457 8.250 0.045 0.000 0.475 3 K N 3.117 123.578 120.400 0.101 0.000 2.422 3 K HA 0.397 4.945 4.320 0.176 -0.122 0.251 3 K C -1.419 175.212 176.600 0.052 0.000 0.933 3 K CA -1.519 54.839 56.287 0.119 0.000 0.798 3 K CB 2.409 34.997 32.500 0.146 0.000 1.238 3 K HN -0.044 8.251 8.250 0.075 0.000 0.428 4 L N -2.664 118.576 121.223 0.029 0.000 2.505 4 L HA 0.496 4.839 4.340 0.005 0.000 0.266 4 L C -1.898 174.966 176.870 -0.009 0.000 0.954 4 L CA 0.013 54.862 54.840 0.016 0.000 0.852 4 L CB 2.815 44.902 42.059 0.048 0.000 1.282 4 L HN 1.084 9.217 8.230 0.030 0.115 0.403 5 Q N 1.136 120.920 119.800 -0.027 0.000 2.226 5 Q HA 0.157 4.591 4.340 -0.012 -0.101 0.256 5 Q C -1.296 174.704 176.000 0.000 0.000 0.962 5 Q CA -0.971 54.812 55.803 -0.033 0.000 0.887 5 Q CB 3.090 31.767 28.738 -0.102 0.000 1.282 5 Q HN 0.196 8.448 8.270 -0.030 0.000 0.449 6 I N -0.002 120.595 120.570 0.045 0.000 2.644 6 I HA 0.231 4.419 4.170 0.031 0.000 0.291 6 I C -2.457 173.739 176.117 0.132 0.000 1.180 6 I CA -1.472 59.877 61.300 0.082 0.000 1.040 6 I CB 3.953 42.039 38.000 0.143 0.000 1.255 6 I HN 0.934 9.095 8.210 0.075 0.093 0.422 7 A N 6.925 129.783 122.820 0.064 0.000 2.319 7 A HA 0.460 5.092 4.320 0.340 -0.108 0.310 7 A C -2.074 175.547 177.584 0.062 0.000 1.152 7 A CA -1.690 50.410 52.037 0.104 0.000 0.783 7 A CB 2.671 21.592 19.000 -0.132 0.000 1.184 7 A HN 0.142 8.297 8.150 0.008 0.000 0.474 8 V N 0.388 120.409 119.914 0.178 0.000 3.046 8 V HA 0.879 5.108 4.120 -0.031 -0.128 0.316 8 V C -1.973 174.107 176.094 -0.024 0.000 1.104 8 V CA -3.871 58.423 62.300 -0.010 0.000 1.006 8 V CB 3.920 35.649 31.823 -0.157 0.000 1.058 8 V HN 0.910 9.238 8.190 0.410 0.107 0.440 9 G N 1.093 109.789 108.800 -0.173 0.000 2.618 9 G HA2 0.472 4.617 3.960 -0.023 0.000 0.280 9 G HA3 0.472 4.431 3.960 -0.001 0.000 0.280 9 G C -1.379 173.315 174.900 -0.343 0.000 1.458 9 G CA 0.069 45.087 45.100 -0.137 0.000 1.224 9 G HN -0.540 7.630 8.290 -0.200 0.000 0.576 10 I N 3.466 123.783 120.570 -0.422 0.000 2.483 10 I HA -0.051 3.964 4.170 -0.258 0.000 0.291 10 I C -0.972 175.034 176.117 -0.186 0.000 1.112 10 I CA 0.238 61.348 61.300 -0.316 0.000 1.350 10 I CB -0.686 37.112 38.000 -0.336 0.000 1.419 10 I HN -0.252 7.692 8.210 -0.443 0.000 0.523 11 I N 6.101 126.589 120.570 -0.136 0.000 2.517 11 I HA -0.120 3.965 4.170 -0.143 0.000 0.285 11 I C -0.605 175.694 176.117 0.304 0.000 1.106 11 I CA -0.112 61.162 61.300 -0.042 0.000 1.402 11 I CB 0.151 38.005 38.000 -0.243 0.000 1.399 11 I HN -0.189 7.948 8.210 -0.121 0.000 0.535 12 R N 6.765 127.465 120.500 0.333 0.000 2.234 12 R HA -0.001 4.509 4.340 0.282 0.000 0.324 12 R C -0.674 175.745 176.300 0.198 0.000 1.054 12 R CA -0.310 55.961 56.100 0.286 0.000 0.912 12 R CB 0.697 31.068 30.300 0.118 0.000 1.030 12 R HN 0.371 8.769 8.270 0.214 0.000 0.455 13 N N 4.069 122.752 118.700 -0.027 0.000 2.328 13 N HA -0.095 3.287 4.740 -2.264 0.000 0.277 13 N C 0.413 175.565 175.510 -0.597 0.000 1.286 13 N CA -0.227 52.252 53.050 -0.952 0.000 0.949 13 N CB 1.716 39.823 38.487 -0.634 0.000 1.136 13 N HN 0.632 9.016 8.380 0.216 0.125 0.550 14 E N -1.120 118.671 120.200 -0.682 0.000 2.502 14 E HA -0.041 4.100 4.350 -0.349 0.000 0.194 14 E C -0.649 175.821 176.600 -0.217 0.000 1.062 14 E CA 0.994 57.148 56.400 -0.409 0.000 0.867 14 E CB -0.356 29.082 29.700 -0.437 0.000 0.888 14 E HN 0.341 8.131 8.360 -0.950 0.000 0.510 15 N N -0.292 118.312 118.700 -0.160 0.000 2.646 15 N HA 0.091 4.801 4.740 -0.050 0.000 0.303 15 N C -1.354 174.151 175.510 -0.009 0.000 1.921 15 N CA -0.768 52.252 53.050 -0.050 0.000 0.872 15 N CB -0.304 38.188 38.487 0.009 0.000 1.327 15 N HN -0.419 7.754 8.380 -0.207 0.083 0.492 16 N N -2.748 115.939 118.700 -0.022 0.000 2.678 16 N HA -0.463 4.282 4.740 0.009 0.000 0.249 16 N C -2.305 173.235 175.510 0.050 0.000 1.119 16 N CA 1.657 54.715 53.050 0.013 0.000 0.718 16 N CB -1.374 37.123 38.487 0.017 0.000 1.060 16 N HN 0.070 8.417 8.380 -0.056 0.000 0.552 17 E N -5.992 114.251 120.200 0.072 0.000 2.238 17 E HA 0.257 4.683 4.350 0.126 0.000 0.267 17 E C -1.594 175.152 176.600 0.243 0.000 0.887 17 E CA -2.099 54.390 56.400 0.149 0.000 0.769 17 E CB 2.537 32.352 29.700 0.192 0.000 1.187 17 E HN -0.706 7.625 8.360 0.029 0.047 0.416 18 I N 0.863 121.589 120.570 0.259 0.000 2.493 18 I HA 0.680 5.324 4.170 0.513 -0.167 0.298 18 I C -0.554 175.781 176.117 0.363 0.000 0.998 18 I CA -1.633 59.867 61.300 0.334 0.000 1.137 18 I CB 3.767 41.865 38.000 0.163 0.000 1.310 18 I HN 0.680 9.087 8.210 0.191 -0.083 0.445 19 F N 9.128 129.194 119.950 0.193 0.000 2.424 19 F HA 0.576 5.457 4.527 0.232 -0.215 0.356 19 F C -2.061 173.738 175.800 -0.001 0.000 1.110 19 F CA -1.148 56.916 58.000 0.106 0.000 1.161 19 F CB 1.459 40.434 39.000 -0.042 0.000 1.115 19 F HN -0.320 8.257 8.300 0.460 0.000 0.507 20 I N 3.034 123.252 120.570 -0.586 0.000 2.957 20 I HA 0.366 4.201 4.170 -0.559 0.000 0.310 20 I C -0.877 174.797 176.117 -0.740 0.000 1.063 20 I CA -2.687 58.264 61.300 -0.582 0.000 1.033 20 I CB 2.879 40.739 38.000 -0.233 0.000 1.230 20 I HN -0.369 7.646 8.210 -0.325 0.000 0.447 21 T N 1.034 115.277 114.554 -0.518 0.000 2.738 21 T HA 0.251 4.378 4.350 -0.372 0.000 0.298 21 T C -0.519 174.044 174.700 -0.227 0.000 0.962 21 T CA -1.092 60.800 62.100 -0.346 0.000 0.972 21 T CB 0.603 69.340 68.868 -0.220 0.000 0.928 21 T HN 0.593 8.501 8.240 -0.412 0.085 0.474 22 R N 6.764 127.164 120.500 -0.166 0.000 2.870 22 R HA 0.100 4.363 4.340 -0.129 0.000 0.254 22 R C -0.429 175.823 176.300 -0.080 0.000 1.392 22 R CA -0.799 55.232 56.100 -0.114 0.000 1.322 22 R CB -1.285 28.965 30.300 -0.084 0.000 1.205 22 R HN -0.070 8.103 8.270 -0.161 0.000 0.597 23 R N -0.335 120.114 120.500 -0.084 0.000 3.591 23 R HA -0.446 3.860 4.340 -0.056 0.000 0.268 23 R C 0.082 176.362 176.300 -0.033 0.000 1.102 23 R CA 1.354 57.421 56.100 -0.055 0.000 0.732 23 R CB -2.194 28.077 30.300 -0.048 0.000 1.117 23 R HN -0.040 8.165 8.270 -0.109 0.000 0.472 24 A N -4.203 118.597 122.820 -0.033 0.000 1.346 24 A HA -0.459 3.836 4.320 -0.001 0.024 0.342 24 A C -0.710 176.871 177.584 -0.005 0.000 1.689 24 A CA 2.361 54.393 52.037 -0.008 0.000 1.090 24 A CB -1.525 17.477 19.000 0.004 0.000 1.472 24 A HN 0.342 8.427 8.150 -0.053 0.033 0.721 25 A N -2.054 120.764 122.820 -0.003 0.000 1.853 25 A HA 0.145 4.463 4.320 -0.004 0.000 0.204 25 A C -0.745 176.835 177.584 -0.006 0.000 1.724 25 A CA 0.965 53.001 52.037 -0.002 0.000 1.105 25 A CB 2.265 21.268 19.000 0.006 0.000 1.101 25 A HN 0.174 8.298 8.150 -0.002 0.025 0.495 26 D N -3.242 117.158 120.400 -0.001 0.000 2.029 26 D HA -0.101 4.531 4.640 -0.013 0.000 0.060 26 D C -1.156 175.155 176.300 0.018 0.000 1.461 26 D CA 0.437 54.438 54.000 0.001 0.000 0.987 26 D CB 0.276 41.080 40.800 0.008 0.000 2.954 26 D HN -0.555 7.817 8.370 0.003 0.000 0.197 27 A N 1.453 124.296 122.820 0.039 0.000 2.748 27 A HA -0.316 4.040 4.320 0.061 0.000 0.297 27 A C -0.980 176.682 177.584 0.129 0.000 1.508 27 A CA 0.949 53.023 52.037 0.062 0.000 0.799 27 A CB -2.218 16.804 19.000 0.037 0.000 1.011 27 A HN 0.177 8.347 8.150 0.033 0.000 0.500 28 H N -4.151 114.911 119.070 -0.013 0.000 4.403 28 H HA -0.372 4.176 4.556 -0.014 0.000 0.255 28 H C -0.764 174.552 175.328 -0.020 0.000 0.565 28 H CA 0.878 56.917 56.048 -0.015 0.000 0.698 28 H CB 0.428 30.182 29.762 -0.013 0.000 1.053 28 H HN -0.309 8.027 8.280 0.118 0.015 0.299 29 M N -3.989 115.461 119.600 -0.249 0.000 2.450 29 M HA -0.308 4.059 4.480 -0.188 0.000 0.192 29 M C -0.775 175.467 176.300 -0.096 0.000 0.753 29 M CA 0.408 55.626 55.300 -0.137 0.000 0.532 29 M CB -1.489 31.096 32.600 -0.024 0.000 1.263 29 M HN 0.051 7.929 8.290 -0.686 0.000 0.885 30 A N -2.309 120.444 122.820 -0.112 0.000 2.209 30 A HA -0.223 4.060 4.320 -0.062 0.000 0.212 30 A C 0.521 178.064 177.584 -0.068 0.000 1.158 30 A CA 1.612 53.603 52.037 -0.076 0.000 0.742 30 A CB -0.110 18.848 19.000 -0.069 0.000 0.790 30 A HN 0.128 8.184 8.150 -0.158 0.000 0.472 31 N N -3.367 115.287 118.700 -0.075 0.000 2.375 31 N HA -0.091 4.746 4.740 -0.038 -0.121 0.220 31 N C -0.623 174.830 175.510 -0.095 0.000 1.170 31 N CA 0.141 53.154 53.050 -0.062 0.000 0.833 31 N CB -0.307 38.146 38.487 -0.056 0.000 1.069 31 N HN -0.102 8.152 8.380 -0.091 0.071 0.479 32 K N -0.546 119.793 120.400 -0.102 0.000 2.593 32 K HA 0.164 4.436 4.320 -0.203 -0.074 0.208 32 K C -1.435 175.076 176.600 -0.148 0.000 1.051 32 K CA -1.500 54.702 56.287 -0.142 0.000 1.111 32 K CB -0.067 32.368 32.500 -0.108 0.000 0.849 32 K HN -0.437 7.648 8.250 -0.084 0.114 0.479 33 L N 2.389 123.547 121.223 -0.110 0.000 2.865 33 L HA -0.404 3.968 4.340 -0.143 -0.117 0.283 33 L C -1.050 175.670 176.870 -0.249 0.000 1.101 33 L CA 1.502 56.263 54.840 -0.131 0.000 1.061 33 L CB -0.795 41.226 42.059 -0.064 0.000 1.437 33 L HN -0.183 7.844 8.230 -0.074 0.158 0.460 34 E N 3.827 123.827 120.200 -0.334 0.000 2.390 34 E HA 0.333 4.121 4.350 -0.937 0.000 0.249 34 E C -1.693 174.560 176.600 -0.579 0.000 0.981 34 E CA -1.978 54.069 56.400 -0.589 0.000 0.860 34 E CB 3.687 33.193 29.700 -0.323 0.000 1.278 34 E HN -0.052 8.161 8.360 -0.245 0.000 0.416 35 F N -3.865 115.992 119.950 -0.154 0.000 2.575 35 F HA 0.367 4.730 4.527 -0.274 0.000 0.330 35 F C -1.642 174.065 175.800 -0.156 0.000 1.056 35 F CA -3.714 54.157 58.000 -0.216 0.000 0.964 35 F CB -0.708 38.133 39.000 -0.265 0.000 1.258 35 F HN -0.180 7.723 8.300 -0.662 0.000 0.484 36 P HA -0.050 4.391 4.420 0.034 0.000 0.271 36 P C -0.666 176.654 177.300 0.033 0.000 1.238 36 P CA -0.063 63.062 63.100 0.041 0.000 0.794 36 P CB 0.703 32.418 31.700 0.026 0.000 0.959 37 G N -2.356 106.446 108.800 0.003 0.000 2.754 37 G HA2 -0.229 3.633 3.960 -0.059 0.000 0.215 37 G HA3 -0.229 3.833 3.960 -0.024 -0.116 0.215 37 G C -1.694 173.215 174.900 0.014 0.000 1.121 37 G CA -0.436 44.652 45.100 -0.019 0.000 0.954 37 G HN 0.296 8.585 8.290 -0.002 0.000 0.511 38 G N -0.846 107.958 108.800 0.007 0.000 2.666 38 G HA2 0.240 4.221 3.960 0.035 0.000 0.303 38 G HA3 0.240 4.219 3.960 0.032 0.000 0.303 38 G C -0.951 173.949 174.900 -0.001 0.000 1.412 38 G CA -1.210 43.902 45.100 0.020 0.000 0.979 38 G HN -0.394 7.893 8.290 -0.005 0.000 0.507 39 K N 2.802 123.198 120.400 -0.005 0.000 3.384 39 K HA -0.225 4.090 4.320 -0.007 0.000 0.249 39 K C -0.805 175.769 176.600 -0.043 0.000 1.267 39 K CA 0.562 56.839 56.287 -0.016 0.000 0.906 39 K CB -0.618 31.874 32.500 -0.012 0.000 1.592 39 K HN 0.374 8.626 8.250 0.004 0.000 0.549 40 I N -6.228 114.303 120.570 -0.066 0.000 2.530 40 I HA -0.313 3.793 4.170 -0.108 0.000 0.257 40 I C 1.026 177.082 176.117 -0.102 0.000 1.179 40 I CA 2.147 63.383 61.300 -0.107 0.000 1.440 40 I CB 0.053 37.956 38.000 -0.162 0.000 1.087 40 I HN -0.063 8.114 8.210 -0.055 0.000 0.440 41 E N -0.337 119.817 120.200 -0.077 0.000 2.019 41 E HA -0.444 3.850 4.350 -0.093 0.000 0.208 41 E C 1.614 178.181 176.600 -0.056 0.000 1.030 41 E CA 2.350 58.709 56.400 -0.068 0.000 0.856 41 E CB -0.994 28.683 29.700 -0.038 0.000 0.781 41 E HN -0.653 7.628 8.360 -0.059 0.043 0.471 42 M N -1.433 118.145 119.600 -0.037 0.000 3.974 42 M HA -0.452 4.017 4.480 -0.018 0.000 0.296 42 M C 1.101 177.383 176.300 -0.029 0.000 0.450 42 M CA 2.413 57.696 55.300 -0.028 0.000 0.823 42 M CB -0.175 32.407 32.600 -0.031 0.000 1.717 42 M HN -0.080 8.192 8.290 -0.030 0.000 0.605 43 G N -5.698 103.080 108.800 -0.037 0.000 5.070 43 G HA2 0.094 4.036 3.960 -0.030 0.000 0.249 43 G HA3 0.094 4.039 3.960 -0.024 0.000 0.249 43 G C -1.260 173.615 174.900 -0.041 0.000 0.931 43 G CA -0.360 44.721 45.100 -0.033 0.000 0.753 43 G HN 0.030 8.293 8.290 -0.044 0.000 0.320 44 E N 0.678 120.842 120.200 -0.060 0.000 2.504 44 E HA 0.423 4.740 4.350 -0.054 0.000 0.253 44 E C -1.283 175.265 176.600 -0.087 0.000 1.151 44 E CA -1.352 55.005 56.400 -0.071 0.000 0.972 44 E CB 1.830 31.477 29.700 -0.089 0.000 1.247 44 E HN -0.532 7.787 8.360 -0.068 0.000 0.519 45 T N -1.273 113.227 114.554 -0.091 0.000 2.940 45 T HA 0.309 4.596 4.350 -0.106 0.000 0.288 45 T C -0.987 173.610 174.700 -0.171 0.000 1.033 45 T CA -3.204 58.836 62.100 -0.101 0.000 1.033 45 T CB -0.510 68.331 68.868 -0.046 0.000 1.079 45 T HN -0.108 8.084 8.240 -0.080 0.000 0.496 46 P HA -0.272 3.687 4.420 -0.769 0.000 0.219 46 P C 0.621 177.851 177.300 -0.116 0.000 1.145 46 P CA 2.547 65.343 63.100 -0.507 0.000 0.813 46 P CB 0.239 31.509 31.700 -0.718 0.000 0.771 47 E N -2.494 117.706 120.200 0.000 0.000 2.038 47 E HA -0.057 4.475 4.350 0.303 0.000 0.190 47 E C 1.932 178.533 176.600 0.001 0.000 0.967 47 E CA 2.928 59.399 56.400 0.118 0.000 0.816 47 E CB -0.309 29.462 29.700 0.119 0.000 0.784 47 E HN 0.325 8.611 8.360 -0.033 0.055 0.456 48 Q N -1.627 118.150 119.800 -0.038 0.000 2.331 48 Q HA -0.052 4.254 4.340 -0.057 0.000 0.203 48 Q C 1.990 177.910 176.000 -0.133 0.000 0.944 48 Q CA 2.216 57.977 55.803 -0.069 0.000 0.892 48 Q CB -0.297 28.416 28.738 -0.042 0.000 0.983 48 Q HN 0.060 8.314 8.270 -0.028 0.000 0.482 49 A N 1.213 123.935 122.820 -0.163 0.000 1.883 49 A HA -0.233 3.996 4.320 -0.151 0.000 0.217 49 A C 1.592 179.020 177.584 -0.260 0.000 1.186 49 A CA 3.397 55.317 52.037 -0.195 0.000 0.624 49 A CB -0.452 18.414 19.000 -0.224 0.000 0.822 49 A HN 0.866 8.780 8.150 -0.149 0.146 0.444 50 V N -4.081 115.594 119.914 -0.399 0.000 2.346 50 V HA -0.264 3.587 4.120 -0.447 0.000 0.244 50 V C 1.296 177.098 176.094 -0.487 0.000 1.037 50 V CA 2.373 64.320 62.300 -0.589 0.000 1.029 50 V CB -0.594 30.456 31.823 -1.289 0.000 0.663 50 V HN -0.556 7.397 8.190 -0.395 0.000 0.454 51 V N 0.249 119.909 119.914 -0.422 0.000 2.392 51 V HA -0.588 3.362 4.120 -0.283 0.000 0.249 51 V C 2.240 178.227 176.094 -0.178 0.000 1.059 51 V CA 4.577 66.728 62.300 -0.248 0.000 1.051 51 V CB -0.538 31.229 31.823 -0.094 0.000 0.658 51 V HN -0.835 7.097 8.190 -0.430 0.000 0.455 52 R N -2.039 118.364 120.500 -0.161 0.000 2.062 52 R HA -0.182 4.099 4.340 -0.098 0.000 0.226 52 R C 2.562 178.788 176.300 -0.124 0.000 1.125 52 R CA 2.942 58.971 56.100 -0.118 0.000 0.966 52 R CB -0.152 30.092 30.300 -0.094 0.000 0.861 52 R HN 0.122 8.157 8.270 -0.179 0.127 0.433 53 E N -0.398 119.714 120.200 -0.147 0.000 2.338 53 E HA -0.185 4.106 4.350 -0.099 0.000 0.197 53 E C 2.264 178.779 176.600 -0.142 0.000 1.007 53 E CA 1.550 57.873 56.400 -0.130 0.000 0.849 53 E CB -0.761 28.859 29.700 -0.133 0.000 0.774 53 E HN -0.527 7.729 8.360 -0.173 0.000 0.506 54 L N -0.472 120.647 121.223 -0.175 0.000 2.042 54 L HA -0.396 3.871 4.340 -0.121 0.000 0.210 54 L C 1.880 178.652 176.870 -0.163 0.000 1.076 54 L CA 3.603 58.351 54.840 -0.153 0.000 0.749 54 L CB -0.257 41.688 42.059 -0.189 0.000 0.893 54 L HN 0.565 8.443 8.230 -0.205 0.229 0.432 55 Q N -2.843 116.859 119.800 -0.164 0.000 2.170 55 Q HA -0.439 3.752 4.340 -0.248 0.000 0.203 55 Q C 2.106 177.966 176.000 -0.233 0.000 0.976 55 Q CA 3.389 59.074 55.803 -0.196 0.000 0.858 55 Q CB -0.193 28.473 28.738 -0.121 0.000 0.907 55 Q HN -0.569 7.614 8.270 -0.145 0.000 0.433 56 E N -2.469 117.644 120.200 -0.144 0.000 2.285 56 E HA -0.182 4.135 4.350 -0.055 0.000 0.194 56 E C 1.303 177.839 176.600 -0.106 0.000 0.997 56 E CA 2.032 58.377 56.400 -0.090 0.000 0.845 56 E CB -0.011 29.661 29.700 -0.047 0.000 0.782 56 E HN -0.622 7.542 8.360 -0.126 0.121 0.491 57 E N -4.224 115.891 120.200 -0.141 0.000 2.501 57 E HA 0.151 4.520 4.350 -0.065 -0.059 0.201 57 E C 0.031 176.521 176.600 -0.183 0.000 1.016 57 E CA -0.249 56.084 56.400 -0.111 0.000 0.920 57 E CB 0.657 30.314 29.700 -0.072 0.000 1.023 57 E HN 0.233 8.254 8.360 -0.153 0.248 0.474 58 V N -3.932 115.773 119.914 -0.347 0.000 3.165 58 V HA 0.192 4.063 4.120 -0.415 0.000 0.231 58 V C 0.659 176.105 176.094 -1.081 0.000 1.365 58 V CA 0.991 62.996 62.300 -0.492 0.000 1.286 58 V CB 2.074 33.720 31.823 -0.295 0.000 1.081 58 V HN -0.074 7.716 8.190 -0.374 0.176 0.477 59 G N -0.151 107.919 108.800 -1.217 0.000 2.746 59 G HA2 -0.393 2.859 3.960 -1.353 0.000 0.236 59 G HA3 -0.393 0.449 3.960 -5.277 -0.048 0.236 59 G C -0.213 174.007 174.900 -1.133 0.000 1.172 59 G CA 1.803 45.547 45.100 -2.261 0.000 0.736 59 G HN 0.063 7.789 8.290 -0.734 0.124 0.519 60 I N -2.183 117.848 120.570 -0.898 0.000 3.418 60 I HA 0.081 4.371 4.170 0.201 0.000 0.279 60 I C -1.047 175.027 176.117 -0.071 0.000 1.143 60 I CA -0.667 60.552 61.300 -0.135 0.000 0.983 60 I CB 0.670 38.662 38.000 -0.014 0.000 1.558 60 I HN -0.208 7.135 8.210 -1.200 0.147 0.766 61 T N -3.918 110.659 114.554 0.038 0.000 3.149 61 T HA 0.459 4.811 4.350 0.004 0.000 0.373 61 T C -1.816 172.921 174.700 0.062 0.000 1.364 61 T CA -3.295 58.826 62.100 0.034 0.000 1.110 61 T CB 0.015 68.910 68.868 0.045 0.000 1.127 61 T HN 0.187 8.482 8.240 0.091 0.000 0.576 62 P HA 0.234 4.799 4.420 0.139 -0.063 0.301 62 P C -1.474 175.911 177.300 0.141 0.000 1.361 62 P CA -1.182 62.006 63.100 0.147 0.000 0.994 62 P CB 2.007 33.841 31.700 0.223 0.000 1.234 63 Q N 1.559 121.433 119.800 0.123 0.000 2.780 63 Q HA -0.063 4.328 4.340 0.085 0.000 0.234 63 Q C -1.064 175.071 176.000 0.225 0.000 1.355 63 Q CA -0.048 55.826 55.803 0.118 0.000 0.919 63 Q CB -1.107 27.673 28.738 0.070 0.000 1.645 63 Q HN 0.457 8.787 8.270 0.100 0.000 0.568 64 H N 4.362 123.513 119.070 0.135 0.000 2.547 64 H HA 0.121 4.794 4.556 0.195 0.000 0.342 64 H C -2.289 173.252 175.328 0.356 0.000 1.048 64 H CA 0.040 56.206 56.048 0.196 0.000 1.204 64 H CB 2.000 31.844 29.762 0.136 0.000 1.493 64 H HN 0.162 8.547 8.280 0.232 0.035 0.511 65 F N 5.865 126.043 119.950 0.379 0.000 2.878 65 F HA 0.084 4.670 4.527 0.098 0.000 0.322 65 F C -2.487 173.505 175.800 0.320 0.000 1.154 65 F CA 0.392 58.524 58.000 0.219 0.000 0.896 65 F CB 2.903 41.971 39.000 0.112 0.000 1.313 65 F HN -0.456 8.272 8.300 0.715 0.000 0.451 66 S N -2.020 113.528 115.700 -0.253 0.000 3.175 66 S HA -0.250 3.995 4.470 -0.376 0.000 0.852 66 S C -1.477 173.059 174.600 -0.106 0.000 1.047 66 S CA 0.845 58.941 58.200 -0.173 0.000 1.220 66 S CB 0.389 63.611 63.200 0.036 0.000 0.858 66 S HN 0.174 7.770 8.310 -1.189 0.000 0.254 67 L N -1.032 119.977 121.223 -0.357 0.000 2.296 67 L HA 0.317 4.524 4.340 -0.330 -0.065 0.286 67 L C -1.695 175.082 176.870 -0.154 0.000 1.023 67 L CA -0.311 54.254 54.840 -0.458 0.000 0.812 67 L CB 0.760 42.243 42.059 -0.961 0.000 1.223 67 L HN -0.105 7.900 8.230 -0.374 0.000 0.421 68 F N 5.335 125.197 119.950 -0.147 0.000 2.187 68 F HA 0.074 4.555 4.527 -0.077 0.000 0.295 68 F C -0.226 175.510 175.800 -0.107 0.000 1.091 68 F CA 1.003 58.958 58.000 -0.076 0.000 1.308 68 F CB 1.649 40.651 39.000 0.003 0.000 1.030 68 F HN 0.040 8.444 8.300 0.246 0.043 0.487 69 E N -4.340 115.712 120.200 -0.247 0.000 2.417 69 E HA 0.191 4.225 4.350 -0.527 0.000 0.280 69 E C -2.710 173.759 176.600 -0.219 0.000 1.112 69 E CA -0.317 55.790 56.400 -0.488 0.000 0.863 69 E CB 3.309 32.422 29.700 -0.978 0.000 1.346 69 E HN 0.077 8.499 8.360 0.276 0.104 0.443 70 K N -0.690 119.474 120.400 -0.394 0.000 2.513 70 K HA 0.353 4.511 4.320 -0.269 0.000 0.251 70 K C -1.442 174.899 176.600 -0.431 0.000 0.939 70 K CA -0.981 55.012 56.287 -0.491 0.000 0.793 70 K CB 2.480 34.357 32.500 -1.038 0.000 1.241 70 K HN 0.075 8.064 8.250 -0.435 0.000 0.431 71 L N -0.457 120.581 121.223 -0.309 0.000 2.325 71 L HA 0.527 4.737 4.340 -0.218 0.000 0.281 71 L C -2.106 174.725 176.870 -0.064 0.000 1.004 71 L CA -0.964 53.754 54.840 -0.203 0.000 0.823 71 L CB 2.462 44.389 42.059 -0.219 0.000 1.236 71 L HN 1.038 9.038 8.230 -0.213 0.102 0.415 72 E N 5.644 125.825 120.200 -0.030 0.000 2.186 72 E HA 0.191 4.616 4.350 0.125 0.000 0.255 72 E C -1.680 175.019 176.600 0.165 0.000 0.881 72 E CA -1.007 55.443 56.400 0.082 0.000 0.752 72 E CB 1.909 31.650 29.700 0.069 0.000 1.176 72 E HN 0.306 8.625 8.360 -0.069 0.000 0.421 73 Y N 8.186 128.496 120.300 0.017 0.000 2.534 73 Y HA 0.157 4.705 4.550 -0.004 0.000 0.345 73 Y C -2.614 173.300 175.900 0.024 0.000 1.031 73 Y CA -1.118 56.966 58.100 -0.026 0.000 1.022 73 Y CB 4.327 42.702 38.460 -0.142 0.000 1.292 73 Y HN -0.106 8.289 8.280 0.192 0.000 0.459 74 E N 3.435 123.221 120.200 -0.690 0.000 2.191 74 E HA 0.156 4.501 4.350 -0.061 -0.031 0.263 74 E C -1.876 174.428 176.600 -0.495 0.000 0.881 74 E CA -1.599 54.576 56.400 -0.375 0.000 0.757 74 E CB 1.475 30.988 29.700 -0.312 0.000 1.147 74 E HN 0.152 7.750 8.360 -1.270 0.000 0.414 75 F N 3.303 123.184 119.950 -0.116 0.000 2.485 75 F HA 0.017 4.579 4.527 0.059 0.000 0.327 75 F C -0.262 175.512 175.800 -0.043 0.000 1.203 75 F CA -2.092 55.907 58.000 -0.002 0.000 1.295 75 F CB -0.214 38.841 39.000 0.091 0.000 1.191 75 F HN -0.592 7.757 8.300 0.081 0.000 0.588 76 P HA -0.215 4.244 4.420 0.065 0.000 0.245 76 P C -1.299 176.040 177.300 0.065 0.000 1.347 76 P CA 1.513 64.674 63.100 0.100 0.000 1.314 76 P CB -1.638 30.105 31.700 0.071 0.000 1.679 77 D N -0.665 119.762 120.400 0.045 0.000 3.097 77 D HA -0.339 4.307 4.640 0.009 0.000 0.209 77 D C -2.306 174.031 176.300 0.061 0.000 1.054 77 D CA 0.975 54.995 54.000 0.032 0.000 0.974 77 D CB -0.236 40.579 40.800 0.025 0.000 1.073 77 D HN 0.355 8.726 8.370 0.024 0.014 0.437 78 R N -3.142 117.420 120.500 0.103 0.000 2.725 78 R HA 0.402 4.959 4.340 0.128 -0.140 0.277 78 R C -1.942 174.460 176.300 0.170 0.000 0.987 78 R CA -1.137 55.056 56.100 0.155 0.000 0.901 78 R CB 3.585 34.023 30.300 0.230 0.000 1.207 78 R HN 0.018 8.184 8.270 0.103 0.166 0.463 79 H N 4.853 123.953 119.070 0.050 0.000 2.725 79 H HA 0.279 4.819 4.556 -0.027 0.000 0.283 79 H C -2.171 173.188 175.328 0.051 0.000 1.110 79 H CA -1.366 54.694 56.048 0.020 0.000 1.289 79 H CB 2.369 32.141 29.762 0.017 0.000 1.400 79 H HN -0.011 8.404 8.280 0.225 0.000 0.493 80 I N 8.499 129.158 120.570 0.147 0.000 2.339 80 I HA 0.905 5.351 4.170 0.064 -0.238 0.290 80 I C -2.222 173.932 176.117 0.062 0.000 0.994 80 I CA -2.787 58.562 61.300 0.082 0.000 1.191 80 I CB 3.007 41.070 38.000 0.106 0.000 1.343 80 I HN -0.205 8.108 8.210 0.172 0.000 0.458 81 T N 10.447 125.030 114.554 0.048 0.000 2.758 81 T HA 0.332 4.788 4.350 0.177 0.000 0.285 81 T C -1.375 173.505 174.700 0.301 0.000 0.981 81 T CA -0.543 61.654 62.100 0.162 0.000 0.965 81 T CB 1.163 70.107 68.868 0.127 0.000 0.927 81 T HN 0.409 8.663 8.240 0.023 0.000 0.448 82 L N 6.271 127.731 121.223 0.396 0.000 2.372 82 L HA 0.647 5.506 4.340 0.481 -0.231 0.273 82 L C -2.063 175.189 176.870 0.635 0.000 0.989 82 L CA -1.104 54.029 54.840 0.488 0.000 0.841 82 L CB 2.979 45.276 42.059 0.397 0.000 1.225 82 L HN 0.816 9.232 8.230 0.310 0.000 0.414 83 W N 3.151 124.671 121.300 0.365 0.000 2.376 83 W HA 0.283 5.097 4.660 0.257 0.000 0.312 83 W C -1.579 175.342 176.519 0.670 0.000 1.060 83 W CA -2.207 55.387 57.345 0.415 0.000 1.221 83 W CB 1.236 30.980 29.460 0.473 0.000 1.281 83 W HN 0.755 9.423 8.180 0.814 0.000 0.456 84 F N 2.299 122.453 119.950 0.340 0.000 2.375 84 F HA 0.109 4.735 4.527 0.166 0.000 0.362 84 F C -0.910 175.061 175.800 0.285 0.000 1.129 84 F CA -2.430 55.731 58.000 0.269 0.000 1.154 84 F CB -0.472 38.722 39.000 0.323 0.000 1.205 84 F HN 0.687 9.215 8.300 0.530 0.090 0.513 85 W N 4.184 125.578 121.300 0.157 0.000 2.449 85 W HA 0.087 4.868 4.660 0.201 0.000 0.331 85 W C -1.914 174.646 176.519 0.068 0.000 1.119 85 W CA -0.555 56.879 57.345 0.149 0.000 1.240 85 W CB 1.806 31.363 29.460 0.161 0.000 1.251 85 W HN 1.199 9.556 8.180 0.508 0.128 0.576 86 L N 0.334 121.742 121.223 0.309 0.000 2.307 86 L HA 0.297 4.697 4.340 0.100 0.000 0.282 86 L C -1.656 175.363 176.870 0.249 0.000 1.051 86 L CA -0.709 54.252 54.840 0.202 0.000 0.804 86 L CB 2.478 44.653 42.059 0.194 0.000 1.197 86 L HN 0.767 9.052 8.230 0.271 0.108 0.431 87 V N 4.220 124.202 119.914 0.114 0.000 2.769 87 V HA 0.111 4.446 4.120 0.357 0.000 0.312 87 V C -1.068 175.108 176.094 0.136 0.000 1.061 87 V CA -1.823 60.551 62.300 0.123 0.000 0.931 87 V CB 2.617 34.319 31.823 -0.200 0.000 1.010 87 V HN -0.102 8.114 8.190 0.044 0.000 0.433 88 E N 6.394 126.697 120.200 0.173 0.000 2.399 88 E HA 0.170 4.577 4.350 0.096 0.000 0.205 88 E C -1.451 175.196 176.600 0.078 0.000 0.906 88 E CA -0.198 56.272 56.400 0.116 0.000 0.998 88 E CB 2.439 32.208 29.700 0.114 0.000 1.002 88 E HN 0.218 8.720 8.360 0.236 0.000 0.501 89 R N -3.043 117.524 120.500 0.112 0.000 2.712 89 R HA 0.280 4.797 4.340 -0.061 -0.214 0.272 89 R C -2.532 173.867 176.300 0.165 0.000 1.032 89 R CA -0.599 55.521 56.100 0.033 0.000 0.874 89 R CB 2.662 32.942 30.300 -0.034 0.000 1.256 89 R HN -0.407 7.966 8.270 0.172 0.000 0.468 90 W N -0.931 120.315 121.300 -0.091 0.000 3.544 90 W HA 0.226 4.849 4.660 -0.062 0.000 0.326 90 W C -2.154 174.287 176.519 -0.130 0.000 1.137 90 W CA -1.339 55.944 57.345 -0.104 0.000 1.252 90 W CB 1.398 30.775 29.460 -0.138 0.000 1.302 90 W HN -0.069 7.923 8.180 -0.314 0.000 0.467 91 E N 6.750 127.014 120.200 0.106 0.000 2.383 91 E HA 0.008 4.296 4.350 -0.105 0.000 0.264 91 E C 0.109 176.802 176.600 0.155 0.000 1.050 91 E CA 0.644 57.062 56.400 0.030 0.000 0.896 91 E CB 1.024 30.751 29.700 0.045 0.000 0.982 91 E HN -0.269 8.180 8.360 0.148 0.000 0.424 92 G N 3.415 112.253 108.800 0.064 0.000 2.622 92 G HA2 -0.350 3.668 3.960 0.097 0.000 0.307 92 G HA3 -0.350 3.717 3.960 0.178 0.000 0.307 92 G C -1.840 173.240 174.900 0.298 0.000 1.226 92 G CA 0.432 45.621 45.100 0.149 0.000 0.997 92 G HN 0.092 8.366 8.290 -0.027 0.000 0.551 93 E N 0.795 121.192 120.200 0.327 0.000 2.288 93 E HA 0.263 4.918 4.350 0.509 0.000 0.268 93 E C -2.682 173.943 176.600 0.041 0.000 0.885 93 E CA -3.267 53.312 56.400 0.298 0.000 0.767 93 E CB 1.477 31.344 29.700 0.279 0.000 1.220 93 E HN -0.028 8.506 8.360 0.289 0.000 0.427 94 P HA -0.010 4.089 4.420 -0.536 0.000 0.282 94 P C -1.607 175.544 177.300 -0.249 0.000 1.262 94 P CA -0.379 62.338 63.100 -0.639 0.000 0.773 94 P CB 0.518 31.453 31.700 -1.274 0.000 0.879 95 W N 0.445 121.650 121.300 -0.158 0.000 4.654 95 W HA 0.221 4.856 4.660 -0.041 0.000 0.196 95 W C -0.366 176.143 176.519 -0.018 0.000 0.957 95 W CA -0.782 56.528 57.345 -0.058 0.000 2.022 95 W CB 0.554 29.994 29.460 -0.032 0.000 0.791 95 W HN 0.537 8.234 8.180 -0.656 0.090 0.953 96 G N 3.074 111.561 108.800 -0.521 0.000 2.805 96 G HA2 -0.509 3.056 3.960 -0.972 0.000 0.360 96 G HA3 -0.509 3.223 3.960 -0.358 0.014 0.360 96 G C -0.147 174.863 174.900 0.183 0.000 1.164 96 G CA 2.006 46.854 45.100 -0.420 0.000 0.954 96 G HN 0.028 7.153 8.290 -1.914 0.017 0.597 97 K N 2.217 122.681 120.400 0.107 0.000 0.000 97 K HA 0.001 4.432 4.320 0.185 0.000 0.000 97 K C -0.617 176.031 176.600 0.079 0.000 0.000 97 K CA -0.042 56.325 56.287 0.133 0.000 0.000 97 K CB -0.191 32.380 32.500 0.117 0.000 0.000 97 K HN -0.174 8.093 8.250 0.029 0.000 0.000 98 E N 0.570 120.814 120.200 0.074 0.000 2.077 98 E HA -0.197 4.174 4.350 0.036 0.000 0.193 98 E C 1.038 177.671 176.600 0.056 0.000 0.989 98 E CA 1.575 58.008 56.400 0.056 0.000 0.800 98 E CB -0.060 29.678 29.700 0.063 0.000 0.746 98 E HN -0.634 7.779 8.360 0.087 0.000 0.452 99 G N -1.517 107.328 108.800 0.075 0.000 2.141 99 G HA2 -0.278 3.723 3.960 0.069 0.000 0.242 99 G HA3 -0.278 3.710 3.960 0.048 0.000 0.242 99 G C -0.854 174.075 174.900 0.049 0.000 0.982 99 G CA -0.094 45.042 45.100 0.061 0.000 0.662 99 G HN 0.480 8.831 8.290 0.101 0.000 0.527 100 Q N -0.268 119.565 119.800 0.055 0.000 2.786 100 Q HA 0.331 4.687 4.340 0.027 0.000 0.240 100 Q C -2.841 173.192 176.000 0.055 0.000 0.928 100 Q CA -3.130 52.691 55.803 0.029 0.000 0.721 100 Q CB 1.512 30.240 28.738 -0.016 0.000 1.318 100 Q HN -0.215 8.265 8.270 0.075 -0.165 0.474 101 P HA -0.191 4.359 4.420 0.216 0.000 0.261 101 P C -0.962 176.409 177.300 0.118 0.000 1.165 101 P CA 0.400 63.584 63.100 0.140 0.000 0.759 101 P CB 0.536 32.291 31.700 0.092 0.000 0.772 102 G N 2.107 111.087 108.800 0.301 0.000 2.818 102 G HA2 0.621 4.568 3.960 -0.021 0.000 0.286 102 G HA3 0.621 4.494 3.960 -0.419 -0.165 0.286 102 G C -2.318 172.839 174.900 0.429 0.000 1.364 102 G CA -1.076 44.093 45.100 0.115 0.000 0.938 102 G HN 0.019 8.658 8.290 0.582 0.000 0.490 103 E N -2.200 118.172 120.200 0.286 0.000 2.369 103 E HA 0.325 4.835 4.350 0.267 0.000 0.270 103 E C -0.212 176.677 176.600 0.481 0.000 0.909 103 E CA -1.925 54.643 56.400 0.280 0.000 0.775 103 E CB 2.822 32.534 29.700 0.020 0.000 1.270 103 E HN -0.266 8.129 8.360 0.057 0.000 0.445 104 W N 0.536 122.064 121.300 0.380 0.000 2.605 104 W HA -0.025 4.958 4.660 0.539 0.000 0.327 104 W C -0.873 175.783 176.519 0.227 0.000 1.332 104 W CA -1.254 56.330 57.345 0.399 0.000 1.403 104 W CB -1.753 27.938 29.460 0.385 0.000 1.452 104 W HN 0.094 8.149 8.180 -0.208 0.000 0.503 105 M N 0.316 120.141 119.600 0.374 0.000 2.528 105 M HA 0.464 5.058 4.480 0.190 0.000 0.321 105 M C -0.992 175.417 176.300 0.181 0.000 1.153 105 M CA -1.500 53.926 55.300 0.209 0.000 0.951 105 M CB 3.797 36.467 32.600 0.117 0.000 1.705 105 M HN -0.153 8.278 8.290 0.407 0.104 0.451 106 S N 1.125 116.902 115.700 0.129 0.000 2.466 106 S HA -0.105 4.433 4.470 0.113 0.000 0.286 106 S C 1.103 175.745 174.600 0.071 0.000 1.221 106 S CA -0.069 58.190 58.200 0.098 0.000 1.091 106 S CB 0.429 63.672 63.200 0.072 0.000 0.956 106 S HN 0.376 8.754 8.310 0.114 0.000 0.501 107 L N 9.603 130.867 121.223 0.069 0.000 2.217 107 L HA -0.056 4.304 4.340 0.032 0.000 0.211 107 L C 1.081 177.964 176.870 0.021 0.000 1.107 107 L CA 1.919 56.782 54.840 0.037 0.000 0.783 107 L CB -0.440 41.635 42.059 0.026 0.000 0.919 107 L HN 0.703 8.985 8.230 0.086 0.000 0.442 108 V N -4.584 115.349 119.914 0.031 0.000 2.660 108 V HA -0.340 3.796 4.120 0.028 0.000 0.257 108 V C 0.645 176.750 176.094 0.018 0.000 1.088 108 V CA 2.324 64.640 62.300 0.027 0.000 1.106 108 V CB -0.363 31.478 31.823 0.030 0.000 0.686 108 V HN -0.500 7.691 8.190 0.042 0.024 0.481 109 G N -2.375 106.435 108.800 0.016 0.000 4.547 109 G HA2 0.160 4.122 3.960 0.003 0.000 0.301 109 G HA3 0.160 4.127 3.960 0.012 0.000 0.301 109 G C -0.983 173.913 174.900 -0.007 0.000 1.240 109 G CA -1.383 43.721 45.100 0.007 0.000 0.970 109 G HN -0.757 7.396 8.290 0.024 0.152 0.574 110 L N 0.824 122.035 121.223 -0.021 0.000 2.483 110 L HA -0.133 4.186 4.340 -0.035 0.000 0.275 110 L C -1.504 175.317 176.870 -0.081 0.000 1.220 110 L CA 0.953 55.762 54.840 -0.052 0.000 0.833 110 L CB 1.131 43.146 42.059 -0.073 0.000 1.102 110 L HN -0.535 7.628 8.230 -0.015 0.058 0.490 111 N N 2.305 120.949 118.700 -0.092 0.000 2.372 111 N HA 0.195 4.891 4.740 -0.073 0.000 0.285 111 N C -0.505 174.927 175.510 -0.129 0.000 1.008 111 N CA -0.720 52.284 53.050 -0.077 0.000 0.880 111 N CB 2.772 41.249 38.487 -0.015 0.000 1.239 111 N HN -0.137 8.268 8.380 -0.080 -0.074 0.484 112 A N 3.985 126.722 122.820 -0.139 0.000 2.168 112 A HA -0.218 3.610 4.320 -0.820 0.000 0.215 112 A C -0.288 177.529 177.584 0.388 0.000 1.152 112 A CA 2.240 54.233 52.037 -0.074 0.000 0.716 112 A CB 0.028 19.029 19.000 0.003 0.000 0.794 112 A HN 0.693 8.785 8.150 -0.097 0.000 0.465 113 D N -2.500 118.010 120.400 0.182 0.000 2.120 113 D HA -0.214 4.514 4.640 0.146 0.000 0.202 113 D C 0.193 176.576 176.300 0.138 0.000 0.972 113 D CA 2.848 56.934 54.000 0.142 0.000 0.837 113 D CB 0.341 41.181 40.800 0.067 0.000 0.989 113 D HN -0.222 8.147 8.370 0.089 0.054 0.469 114 D N -3.240 117.232 120.400 0.119 0.000 2.144 114 D HA -0.197 4.464 4.640 0.034 0.000 0.200 114 D C 0.841 177.206 176.300 0.109 0.000 0.978 114 D CA 1.252 55.297 54.000 0.074 0.000 0.833 114 D CB -0.192 40.628 40.800 0.034 0.000 0.961 114 D HN -0.131 8.298 8.370 0.099 0.000 0.470 115 F N 1.073 120.972 119.950 -0.084 0.000 2.390 115 F HA 0.122 4.690 4.527 -0.163 -0.138 0.307 115 F C -2.687 173.070 175.800 -0.071 0.000 1.227 115 F CA -3.260 54.668 58.000 -0.120 0.000 1.179 115 F CB -0.779 38.133 39.000 -0.147 0.000 1.280 115 F HN -0.748 7.798 8.300 0.409 0.000 0.548 116 P HA 0.313 4.581 4.420 -0.455 -0.121 0.271 116 P C -1.274 175.294 177.300 -1.219 0.000 1.226 116 P CA -1.620 60.972 63.100 -0.847 0.000 0.765 116 P CB -0.502 30.864 31.700 -0.557 0.000 0.835 117 P HA -0.146 4.259 4.420 -0.025 0.000 0.223 117 P C 1.150 178.380 177.300 -0.117 0.000 1.151 117 P CA 1.573 64.561 63.100 -0.187 0.000 0.787 117 P CB 0.143 31.812 31.700 -0.052 0.000 0.788 118 A N -3.120 119.611 122.820 -0.149 0.000 2.209 118 A HA -0.121 4.212 4.320 0.021 0.000 0.212 118 A C 0.314 177.886 177.584 -0.021 0.000 1.158 118 A CA 1.294 53.316 52.037 -0.024 0.000 0.742 118 A CB -0.731 18.306 19.000 0.062 0.000 0.790 118 A HN 0.134 8.112 8.150 -0.216 0.042 0.472 119 N N -2.826 115.841 118.700 -0.056 0.000 2.401 119 N HA 0.194 5.008 4.740 0.124 0.000 0.264 119 N C -0.175 175.660 175.510 0.541 0.000 1.238 119 N CA -0.085 53.079 53.050 0.190 0.000 0.889 119 N CB 0.924 39.592 38.487 0.301 0.000 1.196 119 N HN -0.540 7.480 8.380 -0.308 0.176 0.511 120 E N 2.757 123.209 120.200 0.420 0.000 2.076 120 E HA -0.032 4.690 4.350 0.621 0.000 0.190 120 E C -0.694 176.005 176.600 0.165 0.000 0.979 120 E CA 5.194 61.839 56.400 0.407 0.000 0.807 120 E CB -1.173 28.684 29.700 0.262 0.000 0.761 120 E HN -0.683 7.737 8.360 0.214 0.068 0.454 121 P HA -0.224 4.187 4.420 -0.015 0.000 0.218 121 P C 0.996 178.281 177.300 -0.024 0.000 1.150 121 P CA 2.950 66.043 63.100 -0.013 0.000 0.841 121 P CB -0.536 31.116 31.700 -0.079 0.000 0.784 122 V N -5.111 114.794 119.914 -0.015 0.000 2.302 122 V HA -0.297 3.755 4.120 -0.113 0.000 0.243 122 V C 1.869 178.028 176.094 0.108 0.000 1.036 122 V CA 3.001 65.266 62.300 -0.059 0.000 1.020 122 V CB 0.315 31.922 31.823 -0.360 0.000 0.657 122 V HN -0.821 7.358 8.190 0.033 0.030 0.453 123 I N -0.878 119.772 120.570 0.133 0.000 2.394 123 I HA -0.439 3.811 4.170 0.134 0.000 0.251 123 I C 1.764 177.896 176.117 0.025 0.000 1.136 123 I CA 1.288 62.616 61.300 0.048 0.000 1.425 123 I CB -1.722 36.115 38.000 -0.272 0.000 1.079 123 I HN -0.958 7.357 8.210 0.174 0.000 0.425 124 A N -1.049 121.787 122.820 0.027 0.000 2.032 124 A HA -0.352 3.971 4.320 0.005 0.000 0.221 124 A C 1.971 179.565 177.584 0.017 0.000 1.165 124 A CA 3.309 55.355 52.037 0.014 0.000 0.645 124 A CB -0.986 18.021 19.000 0.011 0.000 0.807 124 A HN 0.887 8.928 8.150 0.044 0.135 0.453 125 K N -2.400 118.019 120.400 0.032 0.000 2.044 125 K HA -0.168 4.150 4.320 -0.002 0.000 0.204 125 K C 1.603 178.247 176.600 0.073 0.000 1.045 125 K CA 2.486 58.787 56.287 0.024 0.000 0.951 125 K CB 0.224 32.711 32.500 -0.021 0.000 0.738 125 K HN -0.753 7.377 8.250 0.046 0.147 0.443 126 L N -0.790 120.534 121.223 0.169 0.000 2.179 126 L HA -0.118 4.339 4.340 0.196 0.000 0.208 126 L C 1.808 178.731 176.870 0.089 0.000 1.096 126 L CA 2.116 57.078 54.840 0.203 0.000 0.779 126 L CB 0.187 42.453 42.059 0.345 0.000 0.922 126 L HN -0.568 7.793 8.230 0.217 0.000 0.443 127 K N -0.376 120.051 120.400 0.045 0.000 2.074 127 K HA -0.388 3.925 4.320 -0.012 0.000 0.209 127 K C 1.360 177.965 176.600 0.009 0.000 1.048 127 K CA 3.208 59.495 56.287 0.000 0.000 0.926 127 K CB -0.231 32.250 32.500 -0.032 0.000 0.713 127 K HN 0.524 8.681 8.250 0.054 0.125 0.444 128 R N -2.389 118.121 120.500 0.016 0.000 2.339 128 R HA -0.172 4.173 4.340 0.007 0.000 0.199 128 R C -0.534 175.777 176.300 0.018 0.000 1.018 128 R CA 0.113 56.220 56.100 0.012 0.000 1.036 128 R CB 0.222 30.527 30.300 0.007 0.000 0.899 128 R HN -0.475 7.800 8.270 0.021 0.007 0.473 129 L N 0.000 121.242 121.223 0.031 0.000 2.949 129 L HA 0.000 4.440 4.340 0.053 -0.068 0.249 129 L CA 0.000 54.862 54.840 0.036 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 8.084 8.230 0.039 0.169 0.502