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 1a57_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDGTWKVDR NENYSGAHDN LKLTITQEGN KFTVKESSNF RNIDVVFELG DATA SEQUENCE VDFAYSLADG TELTGTWTME GNKLVGKFKR VDNGKELIAV REISGNELIQ DATA SEQUENCE TYTYEGVEAK RIFKKE 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 A HA 0.000 4.224 4.320 -0.159 0.000 0.244 1 A C 0.000 177.662 177.584 0.130 0.000 1.274 1 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 1 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 2 F N -3.470 116.694 119.950 0.358 0.000 2.985 2 F HA -0.253 4.641 4.527 0.611 0.000 0.303 2 F C -1.673 174.271 175.800 0.240 0.000 0.976 2 F CA -0.523 57.692 58.000 0.358 0.000 1.013 2 F CB -1.571 37.492 39.000 0.105 0.000 1.060 2 F HN 0.230 8.678 8.300 0.248 0.000 0.780 3 D N -0.607 119.993 120.400 0.333 0.000 2.968 3 D HA 0.150 4.959 4.640 0.210 -0.042 0.301 3 D C -0.866 175.499 176.300 0.108 0.000 1.226 3 D CA -0.472 53.642 54.000 0.189 0.000 0.746 3 D CB 0.671 41.529 40.800 0.097 0.000 1.278 3 D HN -0.340 8.212 8.370 0.303 0.000 0.544 4 G N 0.219 109.136 108.800 0.195 0.000 2.368 4 G HA2 -0.140 3.872 3.960 0.087 0.000 0.302 4 G HA3 -0.140 3.811 3.960 -0.015 0.000 0.302 4 G C -2.197 172.820 174.900 0.195 0.000 1.329 4 G CA -0.003 45.154 45.100 0.096 0.000 0.935 4 G HN -0.270 8.230 8.290 0.350 0.000 0.590 5 T N -3.553 111.073 114.554 0.120 0.000 2.766 5 T HA -0.109 4.449 4.350 0.348 0.000 0.295 5 T C -0.403 174.393 174.700 0.161 0.000 1.024 5 T CA -0.376 61.861 62.100 0.228 0.000 1.018 5 T CB 0.838 69.770 68.868 0.106 0.000 1.002 5 T HN 0.018 8.290 8.240 0.054 0.000 0.532 6 W N -0.245 121.056 121.300 0.002 0.000 3.217 6 W HA 0.219 4.959 4.660 -0.005 -0.084 0.323 6 W C -1.389 175.117 176.519 -0.023 0.000 1.216 6 W CA -0.308 57.035 57.345 -0.004 0.000 1.194 6 W CB 3.163 32.628 29.460 0.008 0.000 1.397 6 W HN 0.651 9.016 8.180 0.410 0.060 0.537 7 K N -1.170 119.354 120.400 0.207 0.000 1.016 7 K HA -0.411 3.970 4.320 0.103 0.000 0.786 7 K C -1.353 175.273 176.600 0.043 0.000 1.947 7 K CA 0.973 57.322 56.287 0.105 0.000 1.330 7 K CB -0.410 32.120 32.500 0.050 0.000 2.468 7 K HN 0.068 8.383 8.250 0.182 0.044 0.366 8 V N 0.883 120.804 119.914 0.012 0.000 3.910 8 V HA -0.323 3.793 4.120 -0.007 0.000 0.531 8 V C -1.131 174.960 176.094 -0.005 0.000 0.957 8 V CA 1.495 63.790 62.300 -0.009 0.000 2.101 8 V CB 0.155 31.952 31.823 -0.043 0.000 2.395 8 V HN 0.082 8.280 8.190 0.013 0.000 0.520 9 D N 2.795 123.189 120.400 -0.011 0.000 2.684 9 D HA 0.018 4.647 4.640 -0.019 0.000 0.233 9 D C -1.003 175.281 176.300 -0.027 0.000 1.374 9 D CA -0.419 53.571 54.000 -0.016 0.000 0.906 9 D CB -0.203 40.592 40.800 -0.010 0.000 1.526 9 D HN -0.080 8.283 8.370 -0.011 0.000 0.518 10 R N 2.762 123.237 120.500 -0.042 0.000 2.408 10 R HA 0.080 4.391 4.340 -0.049 0.000 0.308 10 R C -0.414 175.829 176.300 -0.096 0.000 1.210 10 R CA -0.284 55.779 56.100 -0.062 0.000 1.115 10 R CB -0.520 29.738 30.300 -0.069 0.000 1.127 10 R HN 0.195 8.441 8.270 -0.041 0.000 0.523 11 N N 0.660 119.315 118.700 -0.075 0.000 3.733 11 N HA -0.372 4.340 4.740 -0.047 0.000 0.228 11 N C 0.411 175.875 175.510 -0.076 0.000 0.875 11 N CA 1.479 54.481 53.050 -0.080 0.000 0.959 11 N CB 0.142 38.552 38.487 -0.129 0.000 0.790 11 N HN -0.255 8.094 8.380 -0.051 0.000 0.647 12 E N 2.267 122.429 120.200 -0.062 0.000 2.153 12 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 12 E C -0.213 176.360 176.600 -0.046 0.000 0.988 12 E CA 1.076 57.469 56.400 -0.013 0.000 0.811 12 E CB 0.501 30.244 29.700 0.072 0.000 0.746 12 E HN 0.306 8.633 8.360 -0.054 0.000 0.466 13 N N -4.752 113.821 118.700 -0.211 0.000 4.213 13 N HA -0.246 4.202 4.740 -0.485 0.000 0.325 13 N C -1.997 173.489 175.510 -0.040 0.000 2.172 13 N CA 0.815 53.709 53.050 -0.259 0.000 2.937 13 N CB 0.061 38.490 38.487 -0.097 0.000 0.317 13 N HN -0.371 7.797 8.380 -0.338 0.010 0.727 14 Y N 3.177 123.490 120.300 0.022 0.000 2.771 14 Y HA 0.178 4.738 4.550 0.017 0.000 0.359 14 Y C 0.904 176.821 175.900 0.028 0.000 1.247 14 Y CA -1.326 56.787 58.100 0.022 0.000 1.324 14 Y CB 0.405 38.879 38.460 0.024 0.000 1.539 14 Y HN 0.052 8.164 8.280 -0.281 0.000 0.698 15 S N -1.550 114.283 115.700 0.222 0.000 2.481 15 S HA -0.054 4.471 4.470 0.092 0.000 0.267 15 S C 1.435 176.113 174.600 0.129 0.000 1.174 15 S CA 0.217 58.490 58.200 0.122 0.000 1.027 15 S CB 0.195 63.445 63.200 0.083 0.000 1.117 15 S HN -0.116 8.345 8.310 0.253 0.000 0.495 16 G N 0.375 109.222 108.800 0.077 0.000 2.956 16 G HA2 -0.251 3.746 3.960 0.061 0.000 0.210 16 G HA3 -0.251 3.848 3.960 0.232 0.000 0.210 16 G C -1.447 173.365 174.900 -0.147 0.000 1.316 16 G CA -0.138 45.003 45.100 0.069 0.000 0.819 16 G HN 0.194 8.512 8.290 0.046 0.000 0.544 17 A N 2.770 125.547 122.820 -0.071 0.000 2.009 17 A HA -0.358 3.932 4.320 -0.050 0.000 0.247 17 A C -1.783 175.608 177.584 -0.322 0.000 1.355 17 A CA 0.644 52.600 52.037 -0.136 0.000 0.696 17 A CB -0.981 17.942 19.000 -0.127 0.000 1.175 17 A HN -0.102 8.001 8.150 0.047 0.074 0.279 18 H N 2.734 121.796 119.070 -0.014 0.000 2.589 18 H HA 0.220 4.763 4.556 -0.022 0.000 0.351 18 H C -0.977 174.332 175.328 -0.030 0.000 1.074 18 H CA -0.373 55.663 56.048 -0.021 0.000 1.203 18 H CB 2.500 32.252 29.762 -0.016 0.000 1.558 18 H HN 0.213 8.548 8.280 0.092 0.000 0.522 19 D N 0.502 120.949 120.400 0.078 0.000 2.963 19 D HA -0.462 4.170 4.640 -0.013 0.000 0.205 19 D C -0.981 175.318 176.300 -0.002 0.000 1.267 19 D CA 0.993 55.005 54.000 0.020 0.000 0.649 19 D CB -0.839 39.977 40.800 0.027 0.000 0.934 19 D HN 0.222 8.636 8.370 0.073 0.000 0.390 20 N N -0.586 118.104 118.700 -0.017 0.000 2.558 20 N HA 0.128 4.847 4.740 -0.035 0.000 0.233 20 N C -0.903 174.571 175.510 -0.061 0.000 1.038 20 N CA -0.202 52.828 53.050 -0.033 0.000 0.934 20 N CB 0.968 39.443 38.487 -0.020 0.000 1.175 20 N HN -0.093 8.276 8.380 -0.019 -0.001 0.512 21 L N 2.482 123.642 121.223 -0.104 0.000 2.600 21 L HA 0.111 4.533 4.340 -0.130 -0.160 0.221 21 L C -0.412 176.377 176.870 -0.136 0.000 1.197 21 L CA -0.283 54.455 54.840 -0.170 0.000 0.838 21 L CB 1.171 43.015 42.059 -0.358 0.000 1.474 21 L HN -0.145 8.022 8.230 -0.105 0.000 0.514 22 K N -8.020 112.282 120.400 -0.163 0.000 3.196 22 K HA -0.008 4.362 4.320 -0.056 -0.083 0.390 22 K C -2.451 174.114 176.600 -0.058 0.000 1.240 22 K CA -0.742 55.502 56.287 -0.072 0.000 0.980 22 K CB -0.026 32.467 32.500 -0.012 0.000 1.252 22 K HN 0.087 8.198 8.250 -0.230 0.000 0.423 23 L N 1.199 122.429 121.223 0.012 0.000 2.304 23 L HA 0.696 5.112 4.340 -0.130 -0.154 0.268 23 L C -0.912 176.011 176.870 0.090 0.000 1.010 23 L CA -1.356 53.417 54.840 -0.111 0.000 0.813 23 L CB 3.789 45.592 42.059 -0.427 0.000 1.315 23 L HN 0.506 8.685 8.230 0.119 0.122 0.445 24 T N -0.161 114.408 114.554 0.025 0.000 4.349 24 T HA 0.276 5.246 4.350 0.628 -0.244 0.404 24 T C -1.412 173.383 174.700 0.159 0.000 0.993 24 T CA -0.041 62.221 62.100 0.269 0.000 1.025 24 T CB 0.761 69.740 68.868 0.185 0.000 1.219 24 T HN -0.033 8.102 8.240 -0.175 0.000 0.451 25 I N 5.784 126.543 120.570 0.315 0.000 2.647 25 I HA 0.560 5.043 4.170 0.166 -0.213 0.295 25 I C -1.510 174.791 176.117 0.307 0.000 1.078 25 I CA -1.156 60.302 61.300 0.264 0.000 1.048 25 I CB 4.443 42.603 38.000 0.267 0.000 1.239 25 I HN -0.096 8.478 8.210 0.606 0.000 0.421 26 T N 6.715 121.398 114.554 0.215 0.000 3.305 26 T HA 0.366 5.080 4.350 0.228 -0.228 0.309 26 T C -0.619 174.175 174.700 0.157 0.000 0.889 26 T CA -0.698 61.516 62.100 0.190 0.000 1.386 26 T CB 0.079 69.032 68.868 0.142 0.000 0.929 26 T HN 0.377 8.723 8.240 0.176 0.000 0.538 27 Q N 5.375 125.292 119.800 0.194 0.000 2.394 27 Q HA -0.226 4.367 4.340 0.223 -0.120 0.303 27 Q C 0.232 176.309 176.000 0.127 0.000 1.117 27 Q CA 0.387 56.304 55.803 0.190 0.000 0.966 27 Q CB 0.047 28.901 28.738 0.194 0.000 1.275 27 Q HN -0.263 8.139 8.270 0.221 0.000 0.429 28 E N 2.350 122.615 120.200 0.108 0.000 3.990 28 E HA 0.078 4.474 4.350 0.077 0.000 0.246 28 E C -0.407 176.235 176.600 0.070 0.000 1.179 28 E CA -0.661 55.784 56.400 0.075 0.000 1.287 28 E CB -0.125 29.607 29.700 0.054 0.000 1.241 28 E HN -0.014 8.419 8.360 0.123 0.000 0.406 29 G N 3.268 112.120 108.800 0.087 0.000 2.846 29 G HA2 -0.377 3.631 3.960 0.081 0.000 0.254 29 G HA3 -0.377 3.619 3.960 0.061 0.000 0.254 29 G C -0.904 174.049 174.900 0.089 0.000 1.017 29 G CA -0.323 44.824 45.100 0.078 0.000 1.188 29 G HN 0.107 8.458 8.290 0.102 0.000 0.518 30 N N -3.297 115.478 118.700 0.126 0.000 2.700 30 N HA -0.470 4.410 4.740 0.233 0.000 0.265 30 N C -1.331 174.254 175.510 0.125 0.000 0.975 30 N CA 0.722 53.869 53.050 0.162 0.000 0.800 30 N CB -0.356 38.212 38.487 0.134 0.000 0.908 30 N HN 0.246 8.705 8.380 0.130 0.000 0.551 31 K N -1.388 119.083 120.400 0.117 0.000 2.832 31 K HA 0.365 4.813 4.320 -0.090 -0.182 0.243 31 K C -1.892 174.698 176.600 -0.018 0.000 1.117 31 K CA -1.342 54.933 56.287 -0.020 0.000 1.068 31 K CB 1.613 34.100 32.500 -0.022 0.000 1.286 31 K HN -0.562 7.789 8.250 0.168 0.000 0.553 32 F N 2.603 122.474 119.950 -0.131 0.000 2.507 32 F HA 0.617 5.078 4.527 -0.109 0.000 0.325 32 F C -1.891 173.666 175.800 -0.406 0.000 1.116 32 F CA -2.471 55.438 58.000 -0.152 0.000 0.930 32 F CB 2.730 41.680 39.000 -0.083 0.000 1.146 32 F HN -0.424 7.560 8.300 -0.526 0.000 0.447 33 T N 2.812 117.245 114.554 -0.202 0.000 2.940 33 T HA 0.462 4.529 4.350 -0.744 -0.164 0.288 33 T C -1.793 172.884 174.700 -0.038 0.000 1.033 33 T CA -1.416 60.480 62.100 -0.340 0.000 1.033 33 T CB 2.623 71.338 68.868 -0.257 0.000 1.079 33 T HN 0.202 8.436 8.240 -0.010 0.000 0.496 34 V N 2.340 122.242 119.914 -0.019 0.000 2.735 34 V HA 0.250 4.491 4.120 0.021 -0.108 0.310 34 V C -0.833 175.259 176.094 -0.003 0.000 1.061 34 V CA -2.791 59.525 62.300 0.028 0.000 0.913 34 V CB 3.709 35.582 31.823 0.083 0.000 1.005 34 V HN -0.195 7.954 8.190 -0.069 0.000 0.428 35 K N 6.847 127.227 120.400 -0.035 0.000 2.222 35 K HA 0.027 4.342 4.320 -0.008 0.000 0.243 35 K C -0.677 175.895 176.600 -0.046 0.000 1.160 35 K CA -0.774 55.495 56.287 -0.030 0.000 1.090 35 K CB -0.945 31.549 32.500 -0.009 0.000 1.694 35 K HN 0.548 8.756 8.250 -0.070 0.000 0.361 36 E N 5.867 126.063 120.200 -0.005 0.000 2.261 36 E HA -0.006 4.351 4.350 0.012 0.000 0.308 36 E C -1.318 175.295 176.600 0.021 0.000 1.400 36 E CA -1.104 55.308 56.400 0.021 0.000 1.542 36 E CB -0.607 29.134 29.700 0.068 0.000 1.369 36 E HN -0.137 8.174 8.360 0.011 0.055 0.493 37 S N 3.450 119.139 115.700 -0.019 0.000 2.465 37 S HA 0.148 4.891 4.470 0.007 -0.269 0.280 37 S C -0.239 174.348 174.600 -0.021 0.000 1.232 37 S CA 1.222 59.412 58.200 -0.018 0.000 1.066 37 S CB 0.256 63.433 63.200 -0.039 0.000 0.929 37 S HN -0.283 7.944 8.310 -0.047 0.055 0.494 38 S N 8.733 124.442 115.700 0.014 0.000 3.923 38 S HA 0.184 4.638 4.470 -0.026 0.000 0.280 38 S C -1.234 173.339 174.600 -0.045 0.000 1.070 38 S CA -0.211 57.988 58.200 -0.001 0.000 1.300 38 S CB 1.652 64.886 63.200 0.056 0.000 1.322 38 S HN -0.086 8.249 8.310 0.041 0.000 0.762 39 N N 1.035 119.650 118.700 -0.143 0.000 2.455 39 N HA 0.080 4.706 4.740 -0.192 0.000 0.258 39 N C -1.794 173.384 175.510 -0.553 0.000 1.158 39 N CA 0.594 53.460 53.050 -0.306 0.000 0.893 39 N CB 0.214 38.463 38.487 -0.396 0.000 1.173 39 N HN 0.145 8.440 8.380 -0.143 0.000 0.503 40 F N -0.695 119.249 119.950 -0.011 0.000 2.514 40 F HA 0.054 4.573 4.527 -0.013 0.000 0.374 40 F C -1.438 174.351 175.800 -0.017 0.000 1.532 40 F CA -0.931 57.061 58.000 -0.012 0.000 1.082 40 F CB 0.319 39.314 39.000 -0.008 0.000 1.610 40 F HN -0.403 7.811 8.300 0.037 0.108 0.531 41 R N -2.817 117.742 120.500 0.098 0.000 3.969 41 R HA -0.459 3.890 4.340 0.014 0.000 0.424 41 R C -0.667 175.655 176.300 0.037 0.000 0.241 41 R CA 0.811 56.940 56.100 0.048 0.000 1.349 41 R CB -0.902 29.431 30.300 0.054 0.000 1.085 41 R HN -0.242 8.053 8.270 0.041 0.000 0.523 42 N N -0.938 117.774 118.700 0.020 0.000 2.081 42 N HA -0.137 4.607 4.740 0.007 0.000 0.191 42 N C 1.280 176.810 175.510 0.032 0.000 1.053 42 N CA 1.964 55.022 53.050 0.014 0.000 0.846 42 N CB 0.414 38.903 38.487 0.004 0.000 1.032 42 N HN 0.016 8.405 8.380 0.013 0.000 0.431 43 I N -4.033 116.552 120.570 0.025 0.000 8.811 43 I HA -0.392 3.784 4.170 0.011 0.000 0.126 43 I C -2.314 173.819 176.117 0.028 0.000 1.861 43 I CA 0.044 61.360 61.300 0.026 0.000 2.041 43 I CB 0.352 38.382 38.000 0.050 0.000 3.897 43 I HN -0.297 7.922 8.210 0.016 0.000 0.170 44 D N 2.709 123.122 120.400 0.021 0.000 2.493 44 D HA 0.609 5.416 4.640 0.026 -0.152 0.239 44 D C -0.965 175.369 176.300 0.057 0.000 1.049 44 D CA -1.771 52.242 54.000 0.023 0.000 1.008 44 D CB 2.306 43.102 40.800 -0.007 0.000 1.398 44 D HN -0.280 8.097 8.370 0.011 0.000 0.513 45 V N -0.217 119.740 119.914 0.072 0.000 2.357 45 V HA 0.246 4.500 4.120 0.224 0.000 0.281 45 V C -1.555 174.546 176.094 0.011 0.000 1.015 45 V CA -1.001 61.427 62.300 0.213 0.000 0.827 45 V CB 0.735 32.785 31.823 0.380 0.000 1.018 45 V HN -0.134 8.072 8.190 0.027 0.000 0.432 46 V N 7.386 127.284 119.914 -0.025 0.000 2.769 46 V HA 0.402 3.982 4.120 -0.900 0.000 0.312 46 V C -1.337 174.597 176.094 -0.266 0.000 1.058 46 V CA -2.311 59.725 62.300 -0.440 0.000 0.952 46 V CB 2.794 34.489 31.823 -0.213 0.000 1.019 46 V HN 0.005 8.261 8.190 0.110 0.000 0.445 47 F N 1.408 121.274 119.950 -0.140 0.000 3.593 47 F HA 0.062 4.505 4.527 -0.140 0.000 0.323 47 F C -2.249 173.483 175.800 -0.113 0.000 1.006 47 F CA -1.028 56.903 58.000 -0.115 0.000 0.812 47 F CB 0.801 39.824 39.000 0.039 0.000 1.650 47 F HN -0.421 7.213 8.300 -1.110 0.000 0.449 48 E N 1.753 122.148 120.200 0.324 0.000 2.546 48 E HA 0.198 4.774 4.350 0.107 -0.162 0.227 48 E C -0.894 175.878 176.600 0.286 0.000 1.009 48 E CA -1.274 55.251 56.400 0.208 0.000 0.813 48 E CB -0.462 29.306 29.700 0.113 0.000 1.269 48 E HN 0.179 8.741 8.360 0.337 0.000 0.432 49 L N 0.745 122.208 121.223 0.400 0.000 5.352 49 L HA -0.414 4.337 4.340 0.684 0.000 0.053 49 L C -0.166 176.871 176.870 0.277 0.000 2.872 49 L CA 2.070 57.183 54.840 0.455 0.000 1.575 49 L CB -0.266 42.046 42.059 0.423 0.000 2.871 49 L HN -0.378 8.072 8.230 0.365 0.000 0.934 50 G N -1.050 107.874 108.800 0.207 0.000 2.852 50 G HA2 -0.107 4.014 3.960 0.067 0.000 0.280 50 G HA3 -0.107 3.905 3.960 0.086 0.000 0.280 50 G C -0.826 174.102 174.900 0.047 0.000 0.731 50 G CA 0.008 45.164 45.100 0.093 0.000 2.037 50 G HN 0.256 8.675 8.290 0.214 0.000 0.560 51 V N 6.349 126.272 119.914 0.016 0.000 2.340 51 V HA 0.119 4.258 4.120 0.033 0.000 0.277 51 V C -1.177 174.862 176.094 -0.092 0.000 1.017 51 V CA -1.740 60.590 62.300 0.050 0.000 0.820 51 V CB 2.727 34.670 31.823 0.201 0.000 1.028 51 V HN 0.180 8.312 8.190 -0.031 0.040 0.436 52 D N 6.254 126.547 120.400 -0.179 0.000 2.357 52 D HA 0.285 4.614 4.640 -0.793 -0.165 0.242 52 D C -0.492 175.661 176.300 -0.245 0.000 1.153 52 D CA -0.085 53.662 54.000 -0.423 0.000 0.918 52 D CB 1.067 41.668 40.800 -0.331 0.000 1.181 52 D HN -0.049 8.254 8.370 -0.112 0.000 0.435 53 F N -6.797 112.994 119.950 -0.264 0.000 2.866 53 F HA 0.057 4.491 4.527 -0.155 0.000 0.327 53 F C -2.643 173.065 175.800 -0.154 0.000 1.139 53 F CA -1.144 56.747 58.000 -0.182 0.000 0.920 53 F CB 0.887 39.794 39.000 -0.155 0.000 1.288 53 F HN -0.213 7.529 8.300 -0.931 0.000 0.449 54 A N 0.978 123.957 122.820 0.264 0.000 2.412 54 A HA 0.227 4.639 4.320 0.153 0.000 0.334 54 A C -2.055 175.771 177.584 0.403 0.000 1.419 54 A CA -0.759 51.404 52.037 0.209 0.000 0.930 54 A CB -0.081 18.971 19.000 0.088 0.000 1.149 54 A HN 0.134 8.413 8.150 0.215 0.000 0.515 55 Y N 5.326 125.837 120.300 0.352 0.000 2.350 55 Y HA 0.178 4.768 4.550 0.067 0.000 0.338 55 Y C -1.401 174.581 175.900 0.136 0.000 0.961 55 Y CA -1.458 56.744 58.100 0.171 0.000 1.100 55 Y CB 3.179 41.613 38.460 -0.044 0.000 1.179 55 Y HN -0.067 8.603 8.280 0.650 0.000 0.454 56 S N 3.602 119.258 115.700 -0.073 0.000 2.596 56 S HA -0.153 4.296 4.470 -0.035 0.000 0.260 56 S C -1.370 173.085 174.600 -0.242 0.000 1.336 56 S CA 0.786 58.906 58.200 -0.134 0.000 0.993 56 S CB 1.545 64.658 63.200 -0.145 0.000 0.923 56 S HN 0.222 8.487 8.310 -0.075 0.000 0.567 57 L N -0.219 120.905 121.223 -0.165 0.000 2.718 57 L HA 0.272 4.498 4.340 -0.191 0.000 0.247 57 L C -0.507 176.248 176.870 -0.191 0.000 1.028 57 L CA 0.851 55.598 54.840 -0.155 0.000 1.031 57 L CB 2.617 44.643 42.059 -0.054 0.000 1.910 57 L HN 0.497 8.640 8.230 -0.144 0.000 0.526 58 A N -1.443 121.217 122.820 -0.267 0.000 2.985 58 A HA 0.366 4.528 4.320 -0.264 0.000 0.303 58 A C -1.208 176.224 177.584 -0.254 0.000 1.048 58 A CA -1.119 50.695 52.037 -0.373 0.000 1.016 58 A CB 0.749 19.178 19.000 -0.952 0.000 1.118 58 A HN -0.294 7.708 8.150 -0.247 0.000 0.529 59 D N -2.716 117.588 120.400 -0.159 0.000 2.845 59 D HA -0.385 4.199 4.640 -0.093 0.000 0.229 59 D C -0.333 175.912 176.300 -0.091 0.000 1.170 59 D CA 0.839 54.777 54.000 -0.103 0.000 0.717 59 D CB -1.609 39.151 40.800 -0.067 0.000 1.073 59 D HN -0.191 8.085 8.370 -0.157 0.000 0.424 60 G N -5.108 103.620 108.800 -0.121 0.000 4.890 60 G HA2 -0.122 3.804 3.960 -0.057 0.000 0.225 60 G HA3 -0.122 3.790 3.960 -0.081 0.000 0.225 60 G C -1.851 172.987 174.900 -0.103 0.000 2.100 60 G CA -0.144 44.902 45.100 -0.089 0.000 0.773 60 G HN -0.041 8.104 8.290 -0.155 0.052 0.279 61 T N -3.320 111.175 114.554 -0.099 0.000 2.804 61 T HA 0.282 4.601 4.350 -0.052 0.000 0.290 61 T C -2.046 172.643 174.700 -0.018 0.000 1.099 61 T CA -2.298 59.761 62.100 -0.069 0.000 1.011 61 T CB 2.824 71.624 68.868 -0.113 0.000 1.291 61 T HN -0.648 7.535 8.240 -0.095 0.000 0.523 62 E N -0.832 119.382 120.200 0.023 0.000 3.632 62 E HA 0.004 4.385 4.350 0.052 0.000 0.149 62 E C -1.001 175.650 176.600 0.085 0.000 0.970 62 E CA -0.560 55.868 56.400 0.046 0.000 1.498 62 E CB 0.506 30.220 29.700 0.023 0.000 1.095 62 E HN 0.231 8.614 8.360 0.037 0.000 0.399 63 L N 1.478 122.786 121.223 0.141 0.000 2.827 63 L HA -0.181 4.548 4.340 0.209 -0.263 0.280 63 L C -0.307 176.706 176.870 0.238 0.000 1.122 63 L CA 1.145 56.134 54.840 0.249 0.000 1.044 63 L CB -0.950 41.320 42.059 0.353 0.000 1.402 63 L HN -0.247 8.051 8.230 0.113 0.000 0.467 64 T N 7.107 121.650 114.554 -0.019 0.000 2.801 64 T HA 0.750 5.194 4.350 -0.231 -0.233 0.306 64 T C -0.020 174.183 174.700 -0.829 0.000 1.020 64 T CA -0.637 61.295 62.100 -0.279 0.000 0.948 64 T CB 0.489 69.249 68.868 -0.180 0.000 0.962 64 T HN -0.428 7.807 8.240 -0.008 0.000 0.465 65 G N 6.555 114.331 108.800 -1.707 0.000 2.650 65 G HA2 0.141 3.307 3.960 -1.381 0.000 0.310 65 G HA3 0.141 1.623 3.960 -4.124 0.004 0.310 65 G C -3.390 170.122 174.900 -2.313 0.000 1.270 65 G CA 0.328 43.935 45.100 -2.489 0.000 0.810 65 G HN -0.079 7.212 8.290 -1.664 0.000 0.493 66 T N 0.832 114.281 114.554 -1.842 0.000 3.313 66 T HA 0.286 4.088 4.350 -0.912 0.000 0.333 66 T C -1.229 173.228 174.700 -0.405 0.000 0.904 66 T CA -0.674 60.891 62.100 -0.892 0.000 1.079 66 T CB 0.021 68.539 68.868 -0.583 0.000 1.017 66 T HN -0.185 7.004 8.240 -1.751 0.000 0.471 67 W N 8.433 129.808 121.300 0.126 0.000 2.311 67 W HA 0.123 5.052 4.660 0.166 -0.170 0.310 67 W C 0.739 177.341 176.519 0.140 0.000 1.274 67 W CA -1.572 55.857 57.345 0.141 0.000 1.215 67 W CB 1.178 30.732 29.460 0.156 0.000 1.227 67 W HN 0.320 8.339 8.180 -0.269 0.000 0.523 68 T N 2.641 117.435 114.554 0.401 0.000 3.427 68 T HA 0.239 4.753 4.350 0.274 0.000 0.306 68 T C -0.691 174.128 174.700 0.198 0.000 1.733 68 T CA -1.874 60.377 62.100 0.252 0.000 1.599 68 T CB -0.274 68.678 68.868 0.141 0.000 0.964 68 T HN 0.746 9.272 8.240 0.477 0.000 0.701 69 M N 5.051 124.768 119.600 0.196 0.000 2.394 69 M HA -0.351 4.036 4.480 -0.155 0.000 0.394 69 M C -0.150 176.168 176.300 0.029 0.000 1.611 69 M CA 1.977 57.240 55.300 -0.061 0.000 0.941 69 M CB 0.215 32.597 32.600 -0.363 0.000 2.094 69 M HN -0.198 8.283 8.290 0.393 0.045 0.485 70 E N 8.599 128.819 120.200 0.033 0.000 3.351 70 E HA 0.223 4.610 4.350 0.061 0.000 0.220 70 E C 0.029 176.666 176.600 0.062 0.000 1.150 70 E CA -1.500 54.933 56.400 0.056 0.000 1.359 70 E CB -0.624 29.113 29.700 0.061 0.000 1.365 70 E HN 0.321 8.695 8.360 0.023 0.000 0.434 71 G N 2.573 111.415 108.800 0.069 0.000 4.886 71 G HA2 -0.449 3.570 3.960 0.099 0.000 0.305 71 G HA3 -0.449 3.553 3.960 0.071 0.000 0.305 71 G C 0.265 175.254 174.900 0.149 0.000 1.483 71 G CA 1.104 46.260 45.100 0.093 0.000 1.029 71 G HN -0.047 8.220 8.290 0.050 0.053 0.746 72 N N 1.904 120.666 118.700 0.104 0.000 2.282 72 N HA 0.189 4.992 4.740 0.104 0.000 0.240 72 N C -1.557 174.013 175.510 0.100 0.000 1.182 72 N CA -0.379 52.725 53.050 0.090 0.000 0.874 72 N CB 1.125 39.624 38.487 0.021 0.000 1.126 72 N HN 0.006 8.410 8.380 0.073 0.020 0.516 73 K N -1.530 118.940 120.400 0.117 0.000 2.246 73 K HA 0.209 4.652 4.320 0.064 -0.085 0.239 73 K C -1.038 175.593 176.600 0.052 0.000 1.089 73 K CA -1.582 54.750 56.287 0.075 0.000 0.892 73 K CB 2.081 34.613 32.500 0.053 0.000 1.334 73 K HN -0.524 7.650 8.250 0.115 0.145 0.507 74 L N -0.357 120.872 121.223 0.009 0.000 3.263 74 L HA 0.130 4.425 4.340 -0.075 0.000 0.349 74 L C -1.478 175.416 176.870 0.039 0.000 1.313 74 L CA -0.135 54.659 54.840 -0.077 0.000 0.830 74 L CB 0.848 42.757 42.059 -0.249 0.000 1.271 74 L HN 0.264 8.508 8.230 0.024 0.000 0.596 75 V N 1.081 121.101 119.914 0.177 0.000 2.673 75 V HA -0.061 4.244 4.120 0.308 0.000 0.303 75 V C 0.065 176.467 176.094 0.514 0.000 1.046 75 V CA 0.841 63.314 62.300 0.287 0.000 1.126 75 V CB 0.638 32.558 31.823 0.161 0.000 0.934 75 V HN -0.283 7.979 8.190 0.120 0.000 0.487 76 G N 5.042 114.174 108.800 0.553 0.000 2.351 76 G HA2 0.029 3.999 3.960 0.021 0.000 0.279 76 G HA3 0.029 4.131 3.960 0.045 -0.115 0.279 76 G C -2.897 172.052 174.900 0.082 0.000 1.297 76 G CA 0.243 45.456 45.100 0.187 0.000 0.886 76 G HN -0.145 8.443 8.290 0.496 0.000 0.493 77 K N -0.504 119.616 120.400 -0.466 0.000 2.578 77 K HA 0.178 4.662 4.320 0.274 0.000 0.263 77 K C -3.062 173.377 176.600 -0.268 0.000 0.973 77 K CA 0.229 56.450 56.287 -0.109 0.000 0.909 77 K CB 1.799 34.263 32.500 -0.061 0.000 1.326 77 K HN -0.004 7.735 8.250 -0.853 0.000 0.440 78 F N 1.037 120.867 119.950 -0.199 0.000 2.546 78 F HA 0.492 5.065 4.527 -0.199 -0.166 0.320 78 F C -0.826 174.990 175.800 0.027 0.000 1.076 78 F CA -2.991 54.936 58.000 -0.123 0.000 0.928 78 F CB 3.664 42.623 39.000 -0.070 0.000 1.189 78 F HN 0.037 8.659 8.300 0.537 0.000 0.465 79 K N 0.303 120.788 120.400 0.142 0.000 2.477 79 K HA 0.331 4.859 4.320 0.114 -0.140 0.255 79 K C -1.467 175.180 176.600 0.078 0.000 0.952 79 K CA -1.327 55.016 56.287 0.094 0.000 0.826 79 K CB 4.048 36.552 32.500 0.007 0.000 1.331 79 K HN 0.119 8.490 8.250 0.069 -0.080 0.437 80 R N 2.706 123.248 120.500 0.070 0.000 3.463 80 R HA 0.304 4.670 4.340 0.043 0.000 0.303 80 R C 0.566 176.882 176.300 0.025 0.000 1.370 80 R CA -1.268 54.862 56.100 0.051 0.000 1.524 80 R CB -1.267 29.066 30.300 0.055 0.000 1.389 80 R HN 0.679 9.069 8.270 0.075 -0.075 0.640 81 V N 2.068 121.987 119.914 0.009 0.000 2.329 81 V HA -0.568 3.541 4.120 -0.017 0.000 0.265 81 V C 0.475 176.568 176.094 -0.003 0.000 1.119 81 V CA 4.332 66.628 62.300 -0.007 0.000 1.110 81 V CB -0.044 31.773 31.823 -0.011 0.000 0.735 81 V HN -0.339 7.783 8.190 0.009 0.073 0.455 82 D N -3.068 117.335 120.400 0.005 0.000 2.392 82 D HA -0.142 4.500 4.640 0.003 0.000 0.228 82 D C -0.102 176.208 176.300 0.016 0.000 1.003 82 D CA 1.262 55.266 54.000 0.007 0.000 0.917 82 D CB 0.218 41.021 40.800 0.005 0.000 0.890 82 D HN -0.108 8.235 8.370 0.007 0.032 0.532 83 N N -5.167 113.547 118.700 0.023 0.000 2.476 83 N HA -0.080 4.679 4.740 0.031 0.000 0.324 83 N C -0.384 175.166 175.510 0.067 0.000 1.114 83 N CA 1.429 54.503 53.050 0.039 0.000 1.978 83 N CB 0.140 38.656 38.487 0.048 0.000 2.208 83 N HN -0.074 8.155 8.380 0.019 0.162 1.160 84 G N -0.804 108.043 108.800 0.078 0.000 2.492 84 G HA2 0.012 4.120 3.960 0.247 0.000 0.214 84 G HA3 0.012 4.083 3.960 0.185 0.000 0.214 84 G C -0.550 174.357 174.900 0.011 0.000 1.147 84 G CA 0.108 45.298 45.100 0.150 0.000 0.809 84 G HN 0.170 8.406 8.290 0.060 0.089 0.533 85 K N -2.445 117.950 120.400 -0.008 0.000 3.104 85 K HA -0.500 3.868 4.320 -0.029 -0.066 0.285 85 K C -2.070 174.476 176.600 -0.091 0.000 1.136 85 K CA 1.473 57.725 56.287 -0.058 0.000 0.842 85 K CB -1.228 31.219 32.500 -0.088 0.000 1.217 85 K HN -0.480 7.647 8.250 0.020 0.135 0.467 86 E N -5.944 114.230 120.200 -0.043 0.000 4.201 86 E HA -0.048 4.335 4.350 0.055 0.000 0.384 86 E C -2.061 174.628 176.600 0.149 0.000 1.071 86 E CA 0.269 56.667 56.400 -0.003 0.000 0.820 86 E CB 1.736 31.377 29.700 -0.099 0.000 1.222 86 E HN -0.685 7.635 8.360 0.024 0.054 0.546 87 L N 2.635 124.000 121.223 0.236 0.000 2.559 87 L HA 0.241 4.813 4.340 0.388 0.000 0.276 87 L C -0.660 176.467 176.870 0.429 0.000 1.457 87 L CA -0.077 54.969 54.840 0.342 0.000 0.708 87 L CB 1.458 43.693 42.059 0.292 0.000 0.987 87 L HN 0.872 9.118 8.230 0.221 0.117 0.518 88 I N 0.659 121.475 120.570 0.411 0.000 3.473 88 I HA -0.125 4.489 4.170 0.740 0.000 0.251 88 I C -0.814 175.553 176.117 0.416 0.000 1.240 88 I CA 0.642 62.262 61.300 0.533 0.000 1.030 88 I CB 0.979 39.206 38.000 0.378 0.000 1.541 88 I HN -0.460 7.947 8.210 0.328 0.000 0.805 89 A N -0.218 122.750 122.820 0.245 0.000 3.474 89 A HA 0.213 4.458 4.320 -0.300 -0.105 0.251 89 A C -1.444 175.990 177.584 -0.250 0.000 1.062 89 A CA -0.824 51.075 52.037 -0.231 0.000 0.945 89 A CB 0.428 19.086 19.000 -0.570 0.000 1.296 89 A HN 0.179 8.624 8.150 0.493 0.000 0.592 90 V N 2.205 122.091 119.914 -0.045 0.000 2.425 90 V HA -0.234 3.911 4.120 0.042 0.000 0.276 90 V C -1.275 174.766 176.094 -0.089 0.000 1.017 90 V CA 1.569 63.863 62.300 -0.009 0.000 1.062 90 V CB 0.242 32.092 31.823 0.044 0.000 0.997 90 V HN -0.319 7.884 8.190 0.022 0.000 0.476 91 R N 5.307 125.751 120.500 -0.094 0.000 2.753 91 R HA 0.204 4.505 4.340 -0.066 0.000 0.272 91 R C -2.490 173.784 176.300 -0.043 0.000 1.034 91 R CA -0.848 55.197 56.100 -0.091 0.000 0.869 91 R CB 3.873 34.078 30.300 -0.159 0.000 1.264 91 R HN -0.305 7.920 8.270 -0.075 0.000 0.481 92 E N -0.178 120.006 120.200 -0.026 0.000 2.340 92 E HA 0.297 4.702 4.350 0.042 -0.030 0.273 92 E C -1.015 175.570 176.600 -0.025 0.000 0.891 92 E CA -2.810 53.591 56.400 0.002 0.000 0.757 92 E CB 3.264 32.967 29.700 0.004 0.000 1.231 92 E HN 0.146 8.483 8.360 -0.038 0.000 0.439 93 I N 2.732 123.272 120.570 -0.051 0.000 2.849 93 I HA -0.177 4.003 4.170 -0.080 -0.058 0.288 93 I C 0.612 176.701 176.117 -0.047 0.000 1.156 93 I CA -0.295 60.947 61.300 -0.097 0.000 1.394 93 I CB -2.315 35.550 38.000 -0.224 0.000 1.462 93 I HN 0.149 8.244 8.210 -0.028 0.098 0.587 94 S N 8.194 123.878 115.700 -0.025 0.000 2.393 94 S HA -0.323 4.135 4.470 -0.020 0.000 0.235 94 S C 0.399 174.986 174.600 -0.021 0.000 1.061 94 S CA 2.322 60.511 58.200 -0.018 0.000 1.129 94 S CB 0.562 63.756 63.200 -0.010 0.000 1.011 94 S HN 0.156 8.454 8.310 -0.020 0.000 0.436 95 G N 0.549 109.336 108.800 -0.022 0.000 2.040 95 G HA2 -0.062 3.871 3.960 -0.044 0.000 0.195 95 G HA3 -0.062 3.881 3.960 -0.028 0.000 0.195 95 G C -1.861 173.017 174.900 -0.037 0.000 2.245 95 G CA 0.191 45.272 45.100 -0.033 0.000 0.911 95 G HN -0.350 7.934 8.290 -0.009 0.000 0.566 96 N N -0.808 117.854 118.700 -0.063 0.000 2.901 96 N HA -0.398 4.256 4.740 -0.143 0.000 0.248 96 N C -1.985 173.471 175.510 -0.089 0.000 1.044 96 N CA 1.530 54.521 53.050 -0.098 0.000 0.847 96 N CB -0.354 38.085 38.487 -0.080 0.000 1.127 96 N HN 0.507 8.843 8.380 -0.073 0.000 0.562 97 E N -8.381 111.820 120.200 0.002 0.000 2.383 97 E HA 0.011 4.567 4.350 0.344 0.000 0.274 97 E C -2.780 173.929 176.600 0.181 0.000 1.205 97 E CA -0.775 55.735 56.400 0.184 0.000 0.912 97 E CB 1.988 31.792 29.700 0.173 0.000 1.345 97 E HN -0.664 7.710 8.360 -0.005 -0.016 0.413 98 L N -2.152 119.231 121.223 0.266 0.000 2.323 98 L HA 0.429 4.777 4.340 0.013 0.000 0.265 98 L C -1.095 175.806 176.870 0.051 0.000 1.012 98 L CA -1.209 53.671 54.840 0.067 0.000 0.820 98 L CB 2.951 44.956 42.059 -0.091 0.000 1.334 98 L HN 0.079 8.586 8.230 0.461 0.000 0.427 99 I N 0.639 121.192 120.570 -0.029 0.000 4.791 99 I HA 0.185 4.406 4.170 -0.063 -0.089 0.235 99 I C -0.923 175.119 176.117 -0.125 0.000 1.007 99 I CA -0.343 60.916 61.300 -0.068 0.000 1.764 99 I CB 2.033 39.985 38.000 -0.081 0.000 1.526 99 I HN 0.533 8.708 8.210 -0.058 0.000 0.462 100 Q N -4.826 114.844 119.800 -0.217 0.000 1.903 100 Q HA -0.098 3.998 4.340 -0.407 0.000 0.262 100 Q C -1.606 174.045 176.000 -0.582 0.000 0.648 100 Q CA 0.076 55.621 55.803 -0.429 0.000 0.390 100 Q CB -0.733 27.713 28.738 -0.487 0.000 0.481 100 Q HN 0.081 8.243 8.270 -0.180 0.000 0.319 101 T N 5.027 119.356 114.554 -0.375 0.000 2.992 101 T HA 0.103 4.477 4.350 -0.160 -0.120 0.299 101 T C -0.739 173.852 174.700 -0.180 0.000 1.027 101 T CA -0.126 61.843 62.100 -0.219 0.000 1.001 101 T CB -1.175 67.642 68.868 -0.085 0.000 1.005 101 T HN -0.048 8.018 8.240 -0.291 0.000 0.599 102 Y N 7.139 127.458 120.300 0.031 0.000 2.587 102 Y HA -0.077 4.706 4.550 0.089 -0.180 0.344 102 Y C -0.019 175.953 175.900 0.120 0.000 1.061 102 Y CA 0.190 58.341 58.100 0.084 0.000 1.370 102 Y CB -0.555 37.955 38.460 0.083 0.000 1.163 102 Y HN 0.560 8.765 8.280 -0.126 0.000 0.527 103 T N 7.440 122.142 114.554 0.246 0.000 2.729 103 T HA 0.212 4.869 4.350 0.193 -0.191 0.296 103 T C -1.662 173.205 174.700 0.279 0.000 0.928 103 T CA 0.521 62.748 62.100 0.211 0.000 1.045 103 T CB 0.380 69.338 68.868 0.151 0.000 0.902 103 T HN 0.304 8.681 8.240 0.229 0.000 0.500 104 Y N 7.980 128.349 120.300 0.114 0.000 2.329 104 Y HA 0.155 4.768 4.550 0.105 0.000 0.328 104 Y C -1.037 174.903 175.900 0.067 0.000 0.992 104 Y CA -2.250 55.908 58.100 0.096 0.000 1.151 104 Y CB 2.922 41.441 38.460 0.099 0.000 1.150 104 Y HN 0.314 8.779 8.280 0.309 0.000 0.450 105 E N 8.922 129.006 120.200 -0.194 0.000 2.405 105 E HA -0.536 3.906 4.350 -0.142 -0.178 0.240 105 E C -0.514 176.092 176.600 0.010 0.000 1.269 105 E CA 1.577 57.887 56.400 -0.150 0.000 0.716 105 E CB -0.877 28.619 29.700 -0.340 0.000 1.228 105 E HN 0.482 8.809 8.360 -0.262 -0.124 0.393 106 G N -5.465 103.371 108.800 0.061 0.000 2.336 106 G HA2 -0.303 3.686 3.960 0.050 0.000 0.194 106 G HA3 -0.303 3.691 3.960 0.058 0.000 0.194 106 G C -1.390 173.565 174.900 0.093 0.000 0.999 106 G CA -0.472 44.668 45.100 0.067 0.000 0.669 106 G HN -0.185 8.118 8.290 0.073 0.031 0.482 107 V N 2.016 122.019 119.914 0.147 0.000 2.997 107 V HA 0.293 4.469 4.120 0.094 0.000 0.311 107 V C -1.308 174.862 176.094 0.127 0.000 1.066 107 V CA -1.731 60.650 62.300 0.135 0.000 1.039 107 V CB 2.092 34.014 31.823 0.164 0.000 1.081 107 V HN 0.099 8.233 8.190 0.202 0.178 0.467 108 E N 4.283 124.536 120.200 0.088 0.000 2.593 108 E HA 0.259 4.671 4.350 0.102 0.000 0.232 108 E C -1.517 175.123 176.600 0.067 0.000 1.026 108 E CA -0.998 55.448 56.400 0.077 0.000 0.772 108 E CB 0.289 30.017 29.700 0.047 0.000 1.310 108 E HN 0.400 8.801 8.360 0.069 0.000 0.413 109 A N 5.284 128.168 122.820 0.106 0.000 2.415 109 A HA 0.225 4.575 4.320 0.050 0.000 0.309 109 A C -1.542 176.121 177.584 0.131 0.000 1.356 109 A CA -0.670 51.424 52.037 0.096 0.000 0.998 109 A CB 0.490 19.562 19.000 0.120 0.000 1.145 109 A HN 0.483 8.722 8.150 0.148 0.000 0.545 110 K N 4.560 124.984 120.400 0.040 0.000 2.183 110 K HA 0.161 4.609 4.320 -0.034 -0.149 0.274 110 K C -0.388 176.188 176.600 -0.041 0.000 1.009 110 K CA -0.872 55.406 56.287 -0.014 0.000 0.888 110 K CB 1.566 34.034 32.500 -0.052 0.000 1.078 110 K HN -0.092 8.170 8.250 0.019 0.000 0.459 111 R N 3.855 124.313 120.500 -0.070 0.000 2.428 111 R HA 0.145 4.339 4.340 -0.242 0.000 0.294 111 R C -1.469 174.565 176.300 -0.444 0.000 1.000 111 R CA -0.853 55.091 56.100 -0.260 0.000 0.960 111 R CB 2.000 32.212 30.300 -0.146 0.000 1.076 111 R HN -0.204 8.022 8.270 -0.075 0.000 0.475 112 I N 2.409 122.620 120.570 -0.599 0.000 2.359 112 I HA 0.036 4.046 4.170 -0.268 0.000 0.284 112 I C -1.363 174.478 176.117 -0.460 0.000 1.018 112 I CA -0.227 60.829 61.300 -0.406 0.000 1.173 112 I CB 0.085 37.971 38.000 -0.191 0.000 1.326 112 I HN 0.206 8.049 8.210 -0.612 0.000 0.462 113 F N 7.507 127.480 119.950 0.039 0.000 3.117 113 F HA 0.367 4.924 4.527 0.050 0.000 0.345 113 F C -1.560 174.288 175.800 0.081 0.000 1.278 113 F CA -1.324 56.710 58.000 0.056 0.000 1.035 113 F CB 2.512 41.550 39.000 0.063 0.000 1.531 113 F HN -0.198 8.047 8.300 -0.092 0.000 0.515 114 K N -1.889 118.741 120.400 0.385 0.000 1.744 114 K HA 0.232 4.906 4.320 0.361 -0.138 0.258 114 K C -2.183 174.700 176.600 0.472 0.000 0.628 114 K CA -1.179 55.304 56.287 0.328 0.000 0.410 114 K CB 1.301 33.911 32.500 0.184 0.000 1.986 114 K HN -0.118 8.386 8.250 0.423 0.000 0.657 115 K N -0.020 120.539 120.400 0.265 0.000 2.466 115 K HA 0.230 4.793 4.320 0.294 -0.066 0.260 115 K C -1.486 175.098 176.600 -0.028 0.000 1.011 115 K CA -1.367 54.965 56.287 0.074 0.000 0.871 115 K CB 2.449 34.658 32.500 -0.485 0.000 1.404 115 K HN 0.125 8.454 8.250 0.131 0.000 0.450 116 E N 0.000 120.149 120.200 -0.085 0.000 2.725 116 E HA 0.000 4.325 4.350 -0.041 0.000 0.291 116 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 116 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 116 E HN 0.000 8.280 8.360 -0.133 0.000 0.440