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 2kdi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHGEF QIFAKTLTGK TITLEVESSD TIDNVKSKIQ DKEGIPPDQQ DATA SEQUENCE RLIWAGKQLE DGRTLSDYNI QRESTLHLVL RLRGGSMGGA ADEEELIRKA DATA SEQUENCE IELSLKESRN SGGY 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 4.423 4.480 -0.095 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 H N -0.202 118.904 119.070 0.060 0.000 2.612 2 H HA -0.016 4.615 4.556 0.125 0.000 0.285 2 H C -1.239 174.109 175.328 0.034 0.000 1.066 2 H CA 0.413 56.519 56.048 0.098 0.000 1.180 2 H CB -0.250 29.581 29.762 0.115 0.000 1.312 2 H HN -0.003 8.368 8.280 0.152 0.000 0.606 3 H N -1.993 116.734 119.070 -0.571 0.000 3.770 3 H HA -0.224 3.851 4.556 -0.800 0.000 0.267 3 H C -0.281 174.617 175.328 -0.717 0.000 0.747 3 H CA 0.495 56.055 56.048 -0.815 0.000 0.948 3 H CB 0.037 29.080 29.762 -1.198 0.000 1.026 3 H HN -0.064 7.895 8.280 -0.295 0.144 0.629 4 H N -1.570 117.172 119.070 -0.547 0.000 2.586 4 H HA 0.133 4.480 4.556 -0.349 0.000 0.273 4 H C 0.702 175.761 175.328 -0.449 0.000 0.997 4 H CA -0.294 55.523 56.048 -0.386 0.000 1.177 4 H CB 0.340 29.958 29.762 -0.240 0.000 1.471 4 H HN 0.284 8.121 8.280 -0.738 0.000 0.538 5 H N 1.216 120.211 119.070 -0.125 0.000 2.598 5 H HA -0.033 4.424 4.556 -0.165 0.000 0.371 5 H C -0.353 174.673 175.328 -0.503 0.000 1.468 5 H CA -1.004 54.931 56.048 -0.188 0.000 1.454 5 H CB 0.552 30.338 29.762 0.040 0.000 1.579 5 H HN -0.108 7.703 8.280 -0.689 0.056 0.611 6 H N -1.185 118.159 119.070 0.456 0.000 2.856 6 H HA 0.333 5.070 4.556 0.301 0.000 0.355 6 H C -0.694 174.772 175.328 0.229 0.000 1.079 6 H CA -0.155 56.067 56.048 0.289 0.000 1.240 6 H CB 1.847 31.708 29.762 0.166 0.000 1.701 6 H HN 0.427 8.877 8.280 0.283 0.000 0.527 7 H N 0.951 120.105 119.070 0.140 0.000 2.927 7 H HA 0.125 4.700 4.556 0.031 0.000 0.213 7 H C -0.391 174.970 175.328 0.056 0.000 1.363 7 H CA -0.097 55.975 56.048 0.040 0.000 1.369 7 H CB -0.035 29.698 29.762 -0.049 0.000 2.040 7 H HN -0.015 8.194 8.280 -0.120 0.000 0.544 8 G N 2.036 110.798 108.800 -0.062 0.000 3.213 8 G HA2 -0.104 3.813 3.960 -0.071 0.000 0.263 8 G HA3 -0.104 3.825 3.960 -0.052 0.000 0.263 8 G C -0.406 174.435 174.900 -0.097 0.000 0.829 8 G CA -0.457 44.602 45.100 -0.068 0.000 1.983 8 G HN 0.260 8.551 8.290 0.002 0.000 0.616 9 E N 1.198 121.275 120.200 -0.205 0.000 2.385 9 E HA 0.024 4.184 4.350 -0.317 0.000 0.194 9 E C -0.925 175.242 176.600 -0.722 0.000 1.013 9 E CA 0.504 56.596 56.400 -0.515 0.000 0.866 9 E CB 0.935 30.178 29.700 -0.762 0.000 0.832 9 E HN -0.325 7.919 8.360 -0.103 0.054 0.500 10 F N -2.032 117.925 119.950 0.011 0.000 2.449 10 F HA 0.308 4.851 4.527 0.027 0.000 0.342 10 F C -1.189 174.611 175.800 0.000 0.000 1.127 10 F CA -1.438 56.570 58.000 0.014 0.000 0.975 10 F CB 0.541 39.550 39.000 0.015 0.000 1.146 10 F HN -0.420 7.828 8.300 -0.012 0.044 0.444 11 Q N 1.305 121.195 119.800 0.151 0.000 2.286 11 Q HA 0.314 4.681 4.340 0.044 0.000 0.250 11 Q C -1.190 174.880 176.000 0.117 0.000 1.021 11 Q CA -0.851 55.001 55.803 0.082 0.000 0.930 11 Q CB 3.100 31.859 28.738 0.035 0.000 1.266 11 Q HN 0.259 8.622 8.270 0.155 0.000 0.491 12 I N -8.716 111.883 120.570 0.049 0.000 3.191 12 I HA 0.978 5.562 4.170 0.215 -0.285 0.313 12 I C -1.703 174.435 176.117 0.034 0.000 1.193 12 I CA -2.175 59.188 61.300 0.106 0.000 0.968 12 I CB 4.293 42.311 38.000 0.031 0.000 1.262 12 I HN -0.307 7.876 8.210 -0.044 0.000 0.456 13 F N -0.103 119.855 119.950 0.013 0.000 2.507 13 F HA 0.576 5.236 4.527 0.012 -0.126 0.325 13 F C -1.500 174.314 175.800 0.023 0.000 1.116 13 F CA -1.666 56.346 58.000 0.020 0.000 0.930 13 F CB 4.411 43.432 39.000 0.035 0.000 1.146 13 F HN -0.308 8.180 8.300 0.313 0.000 0.447 14 A N 3.831 126.701 122.820 0.083 0.000 2.355 14 A HA 0.674 5.195 4.320 0.100 -0.141 0.317 14 A C -2.425 175.186 177.584 0.045 0.000 1.094 14 A CA -1.903 50.169 52.037 0.058 0.000 0.764 14 A CB 3.091 22.084 19.000 -0.012 0.000 1.230 14 A HN 1.275 9.292 8.150 -0.035 0.112 0.448 15 K N 5.372 125.770 120.400 -0.003 0.000 2.450 15 K HA 1.007 5.559 4.320 -0.038 -0.255 0.257 15 K C 0.713 177.154 176.600 -0.266 0.000 0.953 15 K CA -1.866 54.361 56.287 -0.100 0.000 0.844 15 K CB 3.236 35.686 32.500 -0.083 0.000 1.103 15 K HN 0.473 8.612 8.250 0.011 0.118 0.429 16 T N 4.616 119.073 114.554 -0.162 0.000 2.734 16 T HA 0.201 4.679 4.350 -0.137 -0.210 0.314 16 T C 1.534 176.111 174.700 -0.205 0.000 1.057 16 T CA -0.344 61.666 62.100 -0.149 0.000 1.047 16 T CB 1.195 70.019 68.868 -0.073 0.000 0.991 16 T HN 0.701 8.883 8.240 -0.096 0.000 0.540 17 L N 1.751 122.904 121.223 -0.118 0.000 2.042 17 L HA -0.234 4.075 4.340 -0.051 0.000 0.210 17 L C 0.863 177.719 176.870 -0.023 0.000 1.076 17 L CA 2.785 57.595 54.840 -0.051 0.000 0.749 17 L CB -0.675 41.388 42.059 0.006 0.000 0.893 17 L HN 0.217 8.400 8.230 -0.078 0.000 0.432 18 T N -7.765 106.774 114.554 -0.026 0.000 2.977 18 T HA -0.144 4.208 4.350 0.004 0.000 0.271 18 T C 0.545 175.240 174.700 -0.008 0.000 1.105 18 T CA 0.733 62.827 62.100 -0.009 0.000 1.116 18 T CB 0.208 69.070 68.868 -0.009 0.000 0.878 18 T HN -0.353 7.861 8.240 -0.033 0.006 0.509 19 G N 0.906 109.686 108.800 -0.033 0.000 2.135 19 G HA2 -0.384 3.594 3.960 -0.034 0.000 0.183 19 G HA3 -0.384 3.581 3.960 0.008 0.000 0.183 19 G C -1.206 173.688 174.900 -0.011 0.000 1.004 19 G CA -0.478 44.611 45.100 -0.018 0.000 0.677 19 G HN -0.374 7.677 8.290 -0.067 0.199 0.512 20 K N 1.555 121.940 120.400 -0.025 0.000 2.312 20 K HA 0.126 4.449 4.320 0.004 0.000 0.287 20 K C -0.668 175.932 176.600 -0.000 0.000 1.062 20 K CA -0.961 55.320 56.287 -0.009 0.000 0.934 20 K CB 0.752 33.242 32.500 -0.017 0.000 1.027 20 K HN 0.022 8.246 8.250 -0.043 0.000 0.478 21 T N 7.501 122.076 114.554 0.034 0.000 2.780 21 T HA 0.218 4.763 4.350 0.091 -0.140 0.294 21 T C -0.332 174.386 174.700 0.031 0.000 0.949 21 T CA 0.880 63.028 62.100 0.081 0.000 1.074 21 T CB 0.088 69.049 68.868 0.155 0.000 0.910 21 T HN 0.321 8.583 8.240 0.036 0.000 0.501 22 I N 7.886 128.446 120.570 -0.016 0.000 2.499 22 I HA 0.216 4.321 4.170 -0.107 0.000 0.288 22 I C -1.472 174.473 176.117 -0.286 0.000 1.048 22 I CA -0.915 60.317 61.300 -0.114 0.000 1.062 22 I CB 3.561 41.511 38.000 -0.084 0.000 1.238 22 I HN 1.133 9.248 8.210 0.020 0.107 0.426 23 T N 8.799 123.103 114.554 -0.417 0.000 2.771 23 T HA 0.587 4.588 4.350 -0.854 -0.163 0.281 23 T C -0.559 173.936 174.700 -0.342 0.000 0.982 23 T CA -0.359 61.343 62.100 -0.663 0.000 0.978 23 T CB 0.569 68.902 68.868 -0.891 0.000 0.930 23 T HN 0.331 8.395 8.240 -0.295 0.000 0.447 24 L N 2.289 123.349 121.223 -0.273 0.000 2.401 24 L HA 0.579 4.832 4.340 -0.145 0.000 0.266 24 L C -1.730 175.070 176.870 -0.117 0.000 0.991 24 L CA -1.397 53.348 54.840 -0.158 0.000 0.818 24 L CB 2.730 44.719 42.059 -0.117 0.000 1.321 24 L HN -0.204 7.841 8.230 -0.310 0.000 0.413 25 E N 2.453 122.600 120.200 -0.087 0.000 2.070 25 E HA 0.083 4.407 4.350 -0.043 0.000 0.282 25 E C -0.607 175.968 176.600 -0.042 0.000 1.104 25 E CA 0.426 56.792 56.400 -0.056 0.000 0.876 25 E CB -0.789 28.877 29.700 -0.055 0.000 1.055 25 E HN 0.435 8.741 8.360 -0.089 0.000 0.401 26 V N 0.094 119.996 119.914 -0.020 0.000 3.139 26 V HA 0.320 4.418 4.120 -0.037 0.000 0.310 26 V C -1.638 174.462 176.094 0.010 0.000 1.260 26 V CA -2.839 59.448 62.300 -0.021 0.000 1.064 26 V CB 3.629 35.433 31.823 -0.033 0.000 1.160 26 V HN -0.342 7.846 8.190 -0.002 0.000 0.470 27 E N -1.155 119.041 120.200 -0.006 0.000 2.222 27 E HA 0.386 4.776 4.350 0.066 0.000 0.267 27 E C 1.558 178.152 176.600 -0.010 0.000 0.963 27 E CA -1.556 54.852 56.400 0.014 0.000 0.837 27 E CB 1.756 31.456 29.700 -0.000 0.000 1.183 27 E HN 0.004 8.348 8.360 -0.027 0.000 0.403 28 S N 0.514 116.183 115.700 -0.051 0.000 2.442 28 S HA -0.350 4.050 4.470 -0.116 0.000 0.236 28 S C 0.145 174.697 174.600 -0.080 0.000 1.007 28 S CA 2.616 60.742 58.200 -0.123 0.000 0.965 28 S CB 0.400 63.448 63.200 -0.252 0.000 0.773 28 S HN 0.496 8.782 8.310 -0.039 0.000 0.504 29 S N -5.036 110.638 115.700 -0.042 0.000 2.603 29 S HA 0.192 4.763 4.470 -0.038 -0.124 0.232 29 S C -0.046 174.542 174.600 -0.021 0.000 1.016 29 S CA -1.441 56.743 58.200 -0.026 0.000 0.976 29 S CB 0.396 63.594 63.200 -0.003 0.000 0.921 29 S HN -0.590 7.662 8.310 -0.023 0.044 0.516 30 D N 4.538 124.921 120.400 -0.029 0.000 2.563 30 D HA -0.189 4.427 4.640 -0.040 0.000 0.229 30 D C -0.910 175.365 176.300 -0.041 0.000 1.159 30 D CA 1.831 55.807 54.000 -0.040 0.000 0.869 30 D CB 1.246 42.016 40.800 -0.050 0.000 1.203 30 D HN -0.419 7.731 8.370 -0.031 0.202 0.478 31 T N -1.605 112.924 114.554 -0.041 0.000 2.927 31 T HA 0.437 4.917 4.350 -0.023 -0.144 0.281 31 T C 1.489 176.169 174.700 -0.033 0.000 0.998 31 T CA -1.833 60.249 62.100 -0.029 0.000 1.019 31 T CB 2.848 71.705 68.868 -0.018 0.000 1.061 31 T HN -0.190 8.018 8.240 -0.054 0.000 0.518 32 I N 2.004 122.561 120.570 -0.021 0.000 2.118 32 I HA -0.504 3.651 4.170 -0.025 0.000 0.241 32 I C 1.621 177.726 176.117 -0.020 0.000 1.070 32 I CA 2.591 63.880 61.300 -0.018 0.000 1.327 32 I CB -1.684 36.315 38.000 -0.003 0.000 1.034 32 I HN -0.188 8.014 8.210 -0.013 0.000 0.405 33 D N -0.287 120.103 120.400 -0.015 0.000 2.149 33 D HA -0.388 4.245 4.640 -0.011 0.000 0.194 33 D C 2.424 178.706 176.300 -0.030 0.000 1.001 33 D CA 3.963 57.953 54.000 -0.016 0.000 0.849 33 D CB -0.819 39.974 40.800 -0.010 0.000 0.939 33 D HN -0.124 8.240 8.370 -0.010 0.000 0.449 34 N N -0.661 118.012 118.700 -0.045 0.000 2.142 34 N HA -0.177 4.523 4.740 -0.066 0.000 0.186 34 N C 2.267 177.744 175.510 -0.054 0.000 1.023 34 N CA 3.153 56.164 53.050 -0.065 0.000 0.852 34 N CB 0.056 38.486 38.487 -0.096 0.000 0.998 34 N HN -0.755 7.508 8.380 -0.043 0.091 0.424 35 V N 1.752 121.637 119.914 -0.048 0.000 2.307 35 V HA -0.519 3.570 4.120 -0.052 0.000 0.245 35 V C 1.662 177.733 176.094 -0.039 0.000 1.045 35 V CA 4.520 66.792 62.300 -0.046 0.000 1.024 35 V CB -0.233 31.562 31.823 -0.046 0.000 0.651 35 V HN 0.293 8.369 8.190 -0.046 0.087 0.449 36 K N -0.595 119.788 120.400 -0.029 0.000 1.978 36 K HA -0.399 3.908 4.320 -0.021 0.000 0.214 36 K C 2.805 179.389 176.600 -0.026 0.000 1.049 36 K CA 3.573 59.847 56.287 -0.022 0.000 0.939 36 K CB -0.460 32.032 32.500 -0.014 0.000 0.721 36 K HN 0.599 8.713 8.250 -0.027 0.119 0.441 37 S N -0.258 115.427 115.700 -0.025 0.000 2.372 37 S HA -0.397 4.061 4.470 -0.020 0.000 0.227 37 S C 1.545 176.126 174.600 -0.032 0.000 1.044 37 S CA 3.516 61.701 58.200 -0.025 0.000 1.050 37 S CB -0.271 62.915 63.200 -0.024 0.000 0.901 37 S HN -0.149 8.146 8.310 -0.024 0.000 0.447 38 K N -0.291 120.086 120.400 -0.039 0.000 2.113 38 K HA -0.323 3.970 4.320 -0.045 0.000 0.208 38 K C 2.833 179.405 176.600 -0.048 0.000 1.047 38 K CA 2.966 59.225 56.287 -0.046 0.000 0.928 38 K CB -0.230 32.238 32.500 -0.054 0.000 0.716 38 K HN -0.455 7.770 8.250 -0.041 0.001 0.446 39 I N -0.789 119.755 120.570 -0.044 0.000 2.252 39 I HA -0.292 3.846 4.170 -0.053 0.000 0.245 39 I C 0.730 176.825 176.117 -0.036 0.000 1.102 39 I CA 2.144 63.418 61.300 -0.043 0.000 1.385 39 I CB -0.685 37.292 38.000 -0.037 0.000 1.064 39 I HN 0.168 8.211 8.210 -0.040 0.143 0.414 40 Q N 0.950 120.732 119.800 -0.030 0.000 2.181 40 Q HA -0.336 4.012 4.340 -0.023 -0.021 0.205 40 Q C 1.809 177.793 176.000 -0.027 0.000 0.980 40 Q CA 2.881 58.669 55.803 -0.025 0.000 0.862 40 Q CB -1.103 27.623 28.738 -0.020 0.000 0.905 40 Q HN -0.355 7.797 8.270 -0.029 0.100 0.429 41 D N -2.247 118.134 120.400 -0.032 0.000 2.269 41 D HA -0.171 4.451 4.640 -0.029 0.000 0.208 41 D C 1.487 177.764 176.300 -0.037 0.000 0.963 41 D CA 1.950 55.930 54.000 -0.033 0.000 0.864 41 D CB 0.100 40.877 40.800 -0.038 0.000 0.936 41 D HN -0.513 7.717 8.370 -0.034 0.119 0.505 42 K N -2.105 118.270 120.400 -0.041 0.000 2.141 42 K HA 0.054 4.347 4.320 -0.046 0.000 0.202 42 K C 1.099 177.677 176.600 -0.036 0.000 1.045 42 K CA 1.296 57.556 56.287 -0.045 0.000 0.971 42 K CB 1.198 33.663 32.500 -0.058 0.000 0.795 42 K HN -0.279 7.753 8.250 -0.041 0.193 0.459 43 E N -4.713 115.467 120.200 -0.032 0.000 2.583 43 E HA 0.243 4.578 4.350 -0.025 0.000 0.213 43 E C 0.939 177.526 176.600 -0.021 0.000 0.989 43 E CA -0.600 55.785 56.400 -0.026 0.000 0.991 43 E CB 2.333 32.017 29.700 -0.026 0.000 1.040 43 E HN 0.239 8.464 8.360 -0.034 0.115 0.481 44 G N 0.283 109.070 108.800 -0.022 0.000 2.507 44 G HA2 -0.438 3.603 3.960 -0.018 0.000 0.240 44 G HA3 -0.438 3.513 3.960 -0.016 0.000 0.240 44 G C -0.433 174.457 174.900 -0.016 0.000 1.119 44 G CA 1.135 46.224 45.100 -0.018 0.000 0.664 44 G HN 0.354 8.538 8.290 -0.025 0.090 0.516 45 I N 3.239 123.800 120.570 -0.016 0.000 3.089 45 I HA -0.197 3.966 4.170 -0.011 0.000 0.321 45 I C -1.487 174.623 176.117 -0.013 0.000 1.222 45 I CA -2.406 58.886 61.300 -0.013 0.000 1.452 45 I CB -1.844 36.147 38.000 -0.014 0.000 1.321 45 I HN -0.324 7.739 8.210 -0.017 0.136 0.539 46 P HA 0.371 4.785 4.420 -0.010 0.000 0.275 46 P C -0.980 176.315 177.300 -0.008 0.000 1.227 46 P CA -1.637 61.458 63.100 -0.008 0.000 0.781 46 P CB -0.221 31.476 31.700 -0.006 0.000 0.906 47 P HA -0.276 4.139 4.420 -0.009 0.000 0.216 47 P C 0.877 178.175 177.300 -0.002 0.000 1.153 47 P CA 2.547 65.643 63.100 -0.007 0.000 0.858 47 P CB -0.138 31.557 31.700 -0.008 0.000 0.789 48 D N -5.200 115.199 120.400 -0.001 0.000 2.263 48 D HA -0.236 4.406 4.640 0.003 0.000 0.208 48 D C 1.332 177.633 176.300 0.002 0.000 0.971 48 D CA 2.448 56.449 54.000 0.002 0.000 0.867 48 D CB -1.219 39.582 40.800 0.002 0.000 0.929 48 D HN 0.478 8.834 8.370 -0.002 0.013 0.492 49 Q N -2.485 117.316 119.800 0.000 0.000 2.384 49 Q HA -0.001 4.341 4.340 0.002 0.000 0.207 49 Q C -0.347 175.654 176.000 0.001 0.000 0.904 49 Q CA 0.018 55.822 55.803 0.001 0.000 0.933 49 Q CB 1.029 29.766 28.738 -0.001 0.000 1.077 49 Q HN -0.302 7.791 8.270 -0.002 0.176 0.522 50 Q N 0.171 119.971 119.800 0.000 0.000 2.241 50 Q HA 0.135 4.475 4.340 0.001 0.000 0.254 50 Q C -1.524 174.481 176.000 0.007 0.000 0.917 50 Q CA -0.235 55.569 55.803 0.001 0.000 0.919 50 Q CB 1.709 30.445 28.738 -0.005 0.000 1.237 50 Q HN -0.499 7.580 8.270 -0.001 0.190 0.434 51 R N 2.175 122.683 120.500 0.013 0.000 2.778 51 R HA 0.257 4.610 4.340 0.022 0.000 0.277 51 R C -2.360 173.961 176.300 0.035 0.000 0.977 51 R CA -1.078 55.036 56.100 0.023 0.000 0.950 51 R CB 3.002 33.318 30.300 0.026 0.000 1.165 51 R HN -0.043 8.234 8.270 0.012 0.000 0.474 52 L N 3.774 125.025 121.223 0.046 0.000 2.343 52 L HA 0.319 4.704 4.340 0.075 0.000 0.278 52 L C -2.302 174.630 176.870 0.104 0.000 0.996 52 L CA -0.974 53.908 54.840 0.070 0.000 0.831 52 L CB 2.203 44.292 42.059 0.051 0.000 1.232 52 L HN 0.629 8.884 8.230 0.042 0.000 0.413 53 I N 5.904 126.560 120.570 0.145 0.000 2.406 53 I HA 0.176 4.528 4.170 0.128 -0.105 0.290 53 I C -2.430 173.836 176.117 0.249 0.000 0.999 53 I CA -1.093 60.299 61.300 0.154 0.000 1.124 53 I CB 2.599 40.666 38.000 0.112 0.000 1.289 53 I HN 0.132 8.436 8.210 0.156 0.000 0.441 54 W N 7.931 129.219 121.300 -0.020 0.000 3.274 54 W HA 0.278 4.913 4.660 -0.042 0.000 0.327 54 W C -1.403 175.036 176.519 -0.133 0.000 1.172 54 W CA -0.608 56.699 57.345 -0.063 0.000 1.217 54 W CB 4.596 34.016 29.460 -0.068 0.000 1.376 54 W HN 0.659 8.965 8.180 0.209 0.000 0.507 55 A N 6.033 128.290 122.820 -0.939 0.000 2.667 55 A HA -0.302 3.450 4.320 -0.947 0.000 0.298 55 A C -0.186 177.172 177.584 -0.376 0.000 1.483 55 A CA 0.798 52.330 52.037 -0.843 0.000 0.738 55 A CB -1.386 17.051 19.000 -0.938 0.000 1.067 55 A HN 0.674 8.004 8.150 -1.368 0.000 0.451 56 G N -3.947 104.675 108.800 -0.296 0.000 2.216 56 G HA2 -0.364 3.506 3.960 -0.150 0.000 0.269 56 G HA3 -0.364 3.502 3.960 -0.157 0.000 0.269 56 G C -0.499 174.346 174.900 -0.090 0.000 0.981 56 G CA 0.729 45.730 45.100 -0.166 0.000 0.658 56 G HN 0.430 8.504 8.290 -0.360 0.000 0.539 57 K N 0.425 120.782 120.400 -0.071 0.000 2.316 57 K HA 0.283 4.600 4.320 -0.005 0.000 0.251 57 K C -1.689 174.933 176.600 0.037 0.000 0.934 57 K CA -1.588 54.696 56.287 -0.005 0.000 0.802 57 K CB 2.480 34.989 32.500 0.014 0.000 1.171 57 K HN -0.513 7.440 8.250 -0.112 0.230 0.426 58 Q N 3.290 123.114 119.800 0.041 0.000 2.293 58 Q HA -0.111 4.269 4.340 0.066 0.000 0.263 58 Q C -0.347 175.693 176.000 0.068 0.000 1.002 58 Q CA 0.140 55.977 55.803 0.056 0.000 0.910 58 Q CB 0.261 29.023 28.738 0.041 0.000 1.185 58 Q HN 0.328 8.617 8.270 0.031 0.000 0.401 59 L N 6.158 127.432 121.223 0.084 0.000 2.410 59 L HA -0.057 4.334 4.340 0.085 0.000 0.273 59 L C -0.284 176.618 176.870 0.052 0.000 1.144 59 L CA 0.116 55.002 54.840 0.077 0.000 0.863 59 L CB 0.012 42.118 42.059 0.078 0.000 1.140 59 L HN 0.210 8.499 8.230 0.097 0.000 0.463 60 E N 2.965 123.193 120.200 0.048 0.000 2.313 60 E HA -0.066 4.303 4.350 0.033 0.000 0.276 60 E C 0.968 177.585 176.600 0.028 0.000 1.031 60 E CA -0.227 56.194 56.400 0.036 0.000 0.857 60 E CB 1.463 31.184 29.700 0.036 0.000 1.040 60 E HN 0.191 8.584 8.360 0.055 0.000 0.408 61 D N 4.567 124.980 120.400 0.022 0.000 2.292 61 D HA -0.289 4.359 4.640 0.012 0.000 0.205 61 D C 1.165 177.474 176.300 0.015 0.000 0.994 61 D CA 3.470 57.480 54.000 0.016 0.000 0.897 61 D CB -0.081 40.727 40.800 0.014 0.000 0.907 61 D HN 0.567 8.951 8.370 0.023 0.000 0.467 62 G N -3.896 104.916 108.800 0.020 0.000 2.985 62 G HA2 -0.095 3.876 3.960 0.018 0.000 0.209 62 G HA3 -0.095 3.878 3.960 0.022 0.000 0.209 62 G C -0.402 174.512 174.900 0.022 0.000 1.165 62 G CA -0.502 44.611 45.100 0.020 0.000 0.776 62 G HN -0.199 8.052 8.290 0.023 0.053 0.541 63 R N 0.350 120.864 120.500 0.023 0.000 2.531 63 R HA 0.116 4.475 4.340 0.033 0.000 0.273 63 R C -0.622 175.684 176.300 0.009 0.000 1.070 63 R CA -1.366 54.750 56.100 0.026 0.000 1.112 63 R CB 1.172 31.493 30.300 0.035 0.000 1.049 63 R HN -0.023 8.055 8.270 0.022 0.205 0.508 64 T N -3.895 110.664 114.554 0.008 0.000 2.940 64 T HA 0.505 4.962 4.350 -0.016 -0.117 0.288 64 T C 0.617 175.298 174.700 -0.032 0.000 1.045 64 T CA -2.060 60.034 62.100 -0.010 0.000 1.018 64 T CB 3.200 72.068 68.868 -0.001 0.000 1.151 64 T HN -0.225 8.173 8.240 0.021 -0.146 0.529 65 L N -0.518 120.674 121.223 -0.052 0.000 2.095 65 L HA -0.161 4.101 4.340 -0.129 0.000 0.204 65 L C 0.925 177.750 176.870 -0.073 0.000 1.080 65 L CA 3.141 57.928 54.840 -0.089 0.000 0.759 65 L CB 0.158 42.164 42.059 -0.088 0.000 0.914 65 L HN 0.455 8.542 8.230 -0.042 0.117 0.439 66 S N -3.758 111.912 115.700 -0.050 0.000 2.555 66 S HA -0.254 4.181 4.470 -0.058 0.000 0.230 66 S C 1.001 175.588 174.600 -0.020 0.000 0.978 66 S CA 1.720 59.894 58.200 -0.044 0.000 0.934 66 S CB -1.069 62.105 63.200 -0.043 0.000 0.766 66 S HN -0.161 8.123 8.310 -0.042 0.000 0.533 67 D N 2.083 122.484 120.400 0.002 0.000 2.108 67 D HA -0.280 4.370 4.640 0.016 0.000 0.190 67 D C 0.824 177.156 176.300 0.053 0.000 0.995 67 D CA 3.444 57.465 54.000 0.034 0.000 0.834 67 D CB -0.289 40.550 40.800 0.066 0.000 0.967 67 D HN 0.027 8.208 8.370 -0.006 0.185 0.446 68 Y N -3.124 117.158 120.300 -0.029 0.000 2.490 68 Y HA -0.078 4.504 4.550 0.054 0.000 0.281 68 Y C -1.179 174.714 175.900 -0.013 0.000 1.174 68 Y CA 0.299 58.408 58.100 0.014 0.000 1.295 68 Y CB 0.609 39.105 38.460 0.059 0.000 1.062 68 Y HN -0.347 8.028 8.280 0.158 0.000 0.522 69 N N -3.728 114.985 118.700 0.022 0.000 2.818 69 N HA -0.360 4.356 4.740 -0.041 0.000 0.250 69 N C -0.750 174.759 175.510 -0.001 0.000 1.108 69 N CA 0.767 53.808 53.050 -0.014 0.000 0.745 69 N CB -1.003 37.463 38.487 -0.035 0.000 1.104 69 N HN -0.359 7.881 8.380 0.014 0.148 0.557 70 I N -0.288 120.255 120.570 -0.045 0.000 2.769 70 I HA -0.303 3.804 4.170 -0.105 0.000 0.285 70 I C -0.263 175.801 176.117 -0.088 0.000 1.173 70 I CA 1.596 62.814 61.300 -0.136 0.000 1.389 70 I CB -1.025 36.779 38.000 -0.328 0.000 1.404 70 I HN -0.434 7.722 8.210 -0.043 0.027 0.544 71 Q N 7.506 127.285 119.800 -0.035 0.000 2.455 71 Q HA -0.126 4.181 4.340 -0.056 0.000 0.184 71 Q C 0.268 176.272 176.000 0.006 0.000 1.145 71 Q CA 1.230 57.021 55.803 -0.019 0.000 1.123 71 Q CB 0.877 29.629 28.738 0.023 0.000 2.291 71 Q HN 0.168 8.437 8.270 -0.001 0.000 0.584 72 R N -3.426 117.115 120.500 0.068 0.000 2.146 72 R HA 0.074 4.539 4.340 0.111 -0.058 0.206 72 R C 1.042 177.430 176.300 0.147 0.000 1.049 72 R CA 1.327 57.504 56.100 0.129 0.000 1.029 72 R CB 0.497 30.926 30.300 0.215 0.000 0.949 72 R HN 0.164 8.478 8.270 0.073 0.000 0.471 73 E N 1.721 121.990 120.200 0.115 0.000 2.515 73 E HA -0.050 4.363 4.350 0.104 0.000 0.315 73 E C -1.601 175.054 176.600 0.093 0.000 1.523 73 E CA -0.230 56.223 56.400 0.089 0.000 1.704 73 E CB -1.269 28.457 29.700 0.043 0.000 1.395 73 E HN 0.352 8.771 8.360 0.099 0.000 0.490 74 S N -0.121 115.654 115.700 0.125 0.000 2.537 74 S HA 0.264 4.836 4.470 0.170 0.000 0.301 74 S C -0.977 173.742 174.600 0.198 0.000 1.092 74 S CA -1.757 56.527 58.200 0.140 0.000 1.048 74 S CB 2.433 65.651 63.200 0.029 0.000 1.053 74 S HN -0.274 8.032 8.310 0.146 0.092 0.501 75 T N 5.171 119.889 114.554 0.274 0.000 2.891 75 T HA 0.138 4.803 4.350 0.285 -0.144 0.315 75 T C -0.503 174.429 174.700 0.387 0.000 1.054 75 T CA 0.217 62.502 62.100 0.308 0.000 0.958 75 T CB 0.344 69.384 68.868 0.287 0.000 1.008 75 T HN 0.289 8.727 8.240 0.331 0.000 0.521 76 L N 8.578 129.946 121.223 0.242 0.000 2.454 76 L HA -0.057 4.426 4.340 0.238 0.000 0.284 76 L C -1.009 176.008 176.870 0.246 0.000 1.139 76 L CA -0.433 54.527 54.840 0.200 0.000 0.911 76 L CB -0.089 41.995 42.059 0.042 0.000 1.262 76 L HN 1.181 9.407 8.230 0.198 0.122 0.453 77 H N 6.643 125.869 119.070 0.260 0.000 3.145 77 H HA -0.011 4.810 4.556 0.121 -0.192 0.263 77 H C -1.020 174.375 175.328 0.111 0.000 1.057 77 H CA 0.870 57.011 56.048 0.155 0.000 1.477 77 H CB -0.400 29.435 29.762 0.123 0.000 1.529 77 H HN 0.029 8.715 8.280 0.678 0.000 0.508 78 L N 5.710 126.921 121.223 -0.019 0.000 2.325 78 L HA 0.514 4.984 4.340 0.052 -0.099 0.278 78 L C -2.043 174.816 176.870 -0.018 0.000 1.023 78 L CA -1.505 53.337 54.840 0.004 0.000 0.811 78 L CB 3.311 45.359 42.059 -0.018 0.000 1.249 78 L HN 0.349 8.366 8.230 -0.153 0.121 0.431 79 V N 1.716 121.640 119.914 0.018 0.000 2.443 79 V HA 0.387 4.508 4.120 0.001 0.000 0.293 79 V C -1.771 174.328 176.094 0.009 0.000 1.021 79 V CA -1.861 60.449 62.300 0.017 0.000 0.848 79 V CB 1.543 33.391 31.823 0.043 0.000 0.998 79 V HN 0.641 8.849 8.190 0.031 0.000 0.424 80 L N 7.216 128.439 121.223 -0.000 0.000 2.369 80 L HA -0.011 4.328 4.340 -0.001 0.000 0.279 80 L C 0.295 177.168 176.870 0.004 0.000 1.108 80 L CA 0.125 54.965 54.840 -0.001 0.000 0.852 80 L CB -0.148 41.908 42.059 -0.006 0.000 1.169 80 L HN 0.487 8.714 8.230 -0.005 0.000 0.452 81 R N 3.626 124.129 120.500 0.006 0.000 2.738 81 R HA -0.099 4.317 4.340 0.009 -0.071 0.275 81 R C -0.894 175.409 176.300 0.005 0.000 1.121 81 R CA -0.247 55.857 56.100 0.007 0.000 1.207 81 R CB 0.792 31.097 30.300 0.008 0.000 1.141 81 R HN -0.366 7.906 8.270 0.005 0.000 0.571 82 L N 0.546 121.772 121.223 0.005 0.000 2.555 82 L HA 0.206 4.547 4.340 0.003 0.000 0.264 82 L C -0.813 176.060 176.870 0.004 0.000 0.972 82 L CA -0.294 54.549 54.840 0.004 0.000 0.876 82 L CB 1.040 43.101 42.059 0.004 0.000 1.216 82 L HN 0.122 8.356 8.230 0.007 0.000 0.415 83 R N 4.840 125.342 120.500 0.003 0.000 2.189 83 R HA 0.059 4.401 4.340 0.004 0.000 0.203 83 R C 0.437 176.738 176.300 0.003 0.000 1.012 83 R CA 0.389 56.490 56.100 0.003 0.000 1.015 83 R CB 0.002 30.304 30.300 0.003 0.000 0.938 83 R HN 0.221 8.493 8.270 0.003 0.000 0.472 84 G N -1.603 107.199 108.800 0.002 0.000 2.486 84 G HA2 0.000 3.961 3.960 0.002 0.000 0.272 84 G HA3 0.000 3.961 3.960 0.001 0.000 0.272 84 G C -0.582 174.319 174.900 0.002 0.000 1.426 84 G CA -0.726 44.375 45.100 0.002 0.000 1.058 84 G HN -0.607 7.684 8.290 0.002 0.000 0.531 85 G N -2.234 106.567 108.800 0.002 0.000 2.272 85 G HA2 -0.101 3.860 3.960 0.002 0.000 0.247 85 G HA3 -0.101 3.860 3.960 0.002 0.000 0.247 85 G C -0.114 174.788 174.900 0.002 0.000 1.272 85 G CA -0.217 44.884 45.100 0.002 0.000 0.921 85 G HN -0.114 8.176 8.290 0.001 0.000 0.495 86 S N 1.978 117.680 115.700 0.003 0.000 2.626 86 S HA -0.244 4.228 4.470 0.003 0.000 0.303 86 S C 0.431 175.032 174.600 0.003 0.000 1.256 86 S CA 0.992 59.194 58.200 0.003 0.000 1.069 86 S CB 0.473 63.675 63.200 0.003 0.000 0.807 86 S HN -0.088 8.223 8.310 0.003 0.000 0.500 87 M N 6.301 125.902 119.600 0.003 0.000 2.279 87 M HA -0.210 4.272 4.480 0.002 0.000 0.264 87 M C 0.703 177.005 176.300 0.003 0.000 1.062 87 M CA 1.362 56.664 55.300 0.003 0.000 1.099 87 M CB 0.609 33.211 32.600 0.003 0.000 1.394 87 M HN 0.164 8.553 8.290 0.003 -0.098 0.426 88 G N -0.719 108.084 108.800 0.004 0.000 2.295 88 G HA2 -0.307 3.656 3.960 0.004 0.000 0.287 88 G HA3 -0.307 3.655 3.960 0.003 0.000 0.287 88 G C -0.497 174.405 174.900 0.004 0.000 1.055 88 G CA 0.039 45.142 45.100 0.004 0.000 0.922 88 G HN -0.263 8.250 8.290 0.004 -0.221 0.503 89 G N -0.134 108.669 108.800 0.005 0.000 3.243 89 G HA2 0.127 4.090 3.960 0.005 0.000 0.248 89 G HA3 0.127 4.090 3.960 0.005 0.000 0.248 89 G C -0.661 174.243 174.900 0.007 0.000 1.267 89 G CA -0.317 44.786 45.100 0.005 0.000 0.906 89 G HN -0.707 7.958 8.290 0.005 -0.372 0.592 90 A N -0.264 122.561 122.820 0.008 0.000 1.841 90 A HA -0.049 4.276 4.320 0.010 0.000 0.214 90 A C 0.169 177.760 177.584 0.012 0.000 1.195 90 A CA 1.810 53.853 52.037 0.010 0.000 0.611 90 A CB 0.375 19.383 19.000 0.012 0.000 0.835 90 A HN 0.153 8.308 8.150 0.008 0.000 0.443 91 A N -2.246 120.581 122.820 0.012 0.000 2.304 91 A HA 0.257 4.587 4.320 0.016 0.000 0.323 91 A C -1.617 175.973 177.584 0.010 0.000 1.195 91 A CA -0.263 51.782 52.037 0.013 0.000 0.826 91 A CB 0.997 20.006 19.000 0.015 0.000 1.184 91 A HN -0.378 7.779 8.150 0.011 0.000 0.496 92 D N 2.268 122.674 120.400 0.010 0.000 3.045 92 D HA 0.062 4.706 4.640 0.006 0.000 0.196 92 D C -0.704 175.601 176.300 0.009 0.000 1.520 92 D CA 1.561 55.565 54.000 0.008 0.000 1.466 92 D CB 2.287 43.091 40.800 0.007 0.000 1.152 92 D HN 0.213 8.591 8.370 0.012 0.000 0.254 93 E N -2.478 117.728 120.200 0.010 0.000 2.820 93 E HA 0.051 4.408 4.350 0.011 0.000 0.210 93 E C -1.243 175.365 176.600 0.013 0.000 1.005 93 E CA 1.388 57.794 56.400 0.010 0.000 1.678 93 E CB 2.062 31.767 29.700 0.008 0.000 2.013 93 E HN -0.185 8.180 8.360 0.010 0.000 1.011 94 E N -2.449 117.758 120.200 0.011 0.000 2.256 94 E HA -0.129 4.229 4.350 0.013 0.000 0.198 94 E C 1.333 177.940 176.600 0.013 0.000 0.908 94 E CA 1.729 58.136 56.400 0.012 0.000 0.915 94 E CB 0.058 29.764 29.700 0.010 0.000 0.890 94 E HN 0.114 8.480 8.360 0.010 0.000 0.484 95 E N 0.787 120.994 120.200 0.011 0.000 2.409 95 E HA -0.207 4.148 4.350 0.010 0.000 0.198 95 E C 1.152 177.762 176.600 0.016 0.000 1.024 95 E CA 2.081 58.488 56.400 0.011 0.000 0.861 95 E CB -0.917 28.789 29.700 0.010 0.000 0.788 95 E HN 0.208 8.575 8.360 0.010 0.000 0.521 96 L N -6.646 114.589 121.223 0.019 0.000 2.478 96 L HA 0.100 4.457 4.340 0.029 0.000 0.223 96 L C 0.746 177.637 176.870 0.036 0.000 1.140 96 L CA 1.186 56.043 54.840 0.028 0.000 0.842 96 L CB -1.152 40.922 42.059 0.026 0.000 0.953 96 L HN -0.297 7.874 8.230 0.017 0.069 0.452 97 I N -0.322 120.264 120.570 0.027 0.000 2.499 97 I HA -0.337 3.856 4.170 0.038 0.000 0.243 97 I C 1.276 177.403 176.117 0.016 0.000 1.085 97 I CA 3.614 64.930 61.300 0.027 0.000 1.422 97 I CB 0.438 38.452 38.000 0.022 0.000 1.165 97 I HN -0.165 7.883 8.210 0.021 0.175 0.440 98 R N -1.441 119.065 120.500 0.009 0.000 2.127 98 R HA -0.365 3.971 4.340 -0.006 0.000 0.238 98 R C 2.030 178.329 176.300 -0.002 0.000 1.134 98 R CA 3.305 59.405 56.100 -0.000 0.000 0.975 98 R CB -0.579 29.721 30.300 0.000 0.000 0.865 98 R HN -0.545 7.732 8.270 0.011 0.000 0.447 99 K N -1.771 118.634 120.400 0.008 0.000 2.137 99 K HA -0.088 4.232 4.320 0.001 0.000 0.202 99 K C 1.434 178.044 176.600 0.016 0.000 1.052 99 K CA 2.497 58.790 56.287 0.010 0.000 0.961 99 K CB -0.377 32.134 32.500 0.019 0.000 0.741 99 K HN -0.438 7.801 8.250 0.014 0.019 0.452 100 A N -1.130 121.712 122.820 0.037 0.000 2.121 100 A HA -0.153 4.238 4.320 0.119 0.000 0.218 100 A C 1.404 178.967 177.584 -0.034 0.000 1.154 100 A CA 2.451 54.530 52.037 0.071 0.000 0.679 100 A CB -0.585 18.497 19.000 0.137 0.000 0.795 100 A HN -0.655 7.432 8.150 0.037 0.085 0.458 101 I N -4.877 115.666 120.570 -0.045 0.000 3.035 101 I HA -0.281 3.807 4.170 -0.137 0.000 0.271 101 I C 1.015 177.077 176.117 -0.092 0.000 1.190 101 I CA 2.269 63.516 61.300 -0.089 0.000 1.472 101 I CB 0.562 38.524 38.000 -0.062 0.000 1.116 101 I HN -0.465 7.576 8.210 -0.018 0.158 0.443 102 E N -0.934 119.231 120.200 -0.058 0.000 2.447 102 E HA -0.099 4.216 4.350 -0.058 0.000 0.195 102 E C 0.926 177.496 176.600 -0.050 0.000 1.028 102 E CA 1.814 58.184 56.400 -0.050 0.000 0.876 102 E CB 0.168 29.851 29.700 -0.029 0.000 0.885 102 E HN -0.610 7.615 8.360 -0.039 0.112 0.500 103 L N -3.510 117.682 121.223 -0.051 0.000 2.327 103 L HA 0.202 4.526 4.340 -0.028 0.000 0.192 103 L C 1.271 178.097 176.870 -0.073 0.000 1.158 103 L CA 2.732 57.550 54.840 -0.036 0.000 0.813 103 L CB 0.063 42.127 42.059 0.009 0.000 1.021 103 L HN -0.333 7.865 8.230 -0.054 0.000 0.481 104 S N -1.902 113.715 115.700 -0.138 0.000 2.517 104 S HA 0.101 4.501 4.470 -0.117 0.000 0.214 104 S C 0.708 175.126 174.600 -0.302 0.000 0.991 104 S CA 1.508 59.582 58.200 -0.210 0.000 0.906 104 S CB 0.431 63.473 63.200 -0.262 0.000 0.789 104 S HN -0.079 8.144 8.310 -0.145 0.000 0.513 105 L N -0.732 120.302 121.223 -0.315 0.000 2.253 105 L HA 0.172 4.290 4.340 -0.370 0.000 0.205 105 L C 1.007 177.747 176.870 -0.217 0.000 1.078 105 L CA 0.625 55.276 54.840 -0.315 0.000 0.805 105 L CB 0.028 41.896 42.059 -0.318 0.000 0.963 105 L HN -0.256 7.771 8.230 -0.271 0.040 0.459 106 K N -0.488 119.819 120.400 -0.156 0.000 2.242 106 K HA -0.434 3.822 4.320 -0.107 0.000 0.206 106 K C 1.552 178.089 176.600 -0.106 0.000 1.045 106 K CA 3.048 59.268 56.287 -0.111 0.000 0.930 106 K CB -1.610 30.843 32.500 -0.078 0.000 0.726 106 K HN -0.414 7.747 8.250 -0.149 0.000 0.462 107 E N -0.195 119.934 120.200 -0.117 0.000 2.097 107 E HA -0.325 3.980 4.350 -0.074 0.000 0.196 107 E C 2.137 178.674 176.600 -0.105 0.000 1.000 107 E CA 2.705 59.046 56.400 -0.099 0.000 0.804 107 E CB -0.785 28.855 29.700 -0.101 0.000 0.740 107 E HN 0.162 8.392 8.360 -0.135 0.049 0.454 108 S N -1.497 114.114 115.700 -0.148 0.000 2.402 108 S HA -0.227 4.168 4.470 -0.126 0.000 0.229 108 S C 1.575 176.111 174.600 -0.106 0.000 1.021 108 S CA 2.794 60.904 58.200 -0.150 0.000 0.974 108 S CB -0.130 62.925 63.200 -0.241 0.000 0.800 108 S HN 0.279 8.364 8.310 -0.182 0.116 0.484 109 R N 0.205 120.645 120.500 -0.100 0.000 2.153 109 R HA -0.177 4.127 4.340 -0.058 0.000 0.218 109 R C 2.017 178.291 176.300 -0.043 0.000 1.072 109 R CA 1.867 57.928 56.100 -0.066 0.000 0.990 109 R CB -0.124 30.137 30.300 -0.065 0.000 0.889 109 R HN -0.648 7.410 8.270 -0.117 0.142 0.452 110 N N 0.005 118.676 118.700 -0.047 0.000 2.309 110 N HA -0.207 4.520 4.740 -0.021 0.000 0.182 110 N C 1.762 177.259 175.510 -0.021 0.000 1.018 110 N CA 2.949 55.981 53.050 -0.030 0.000 0.876 110 N CB -0.492 37.974 38.487 -0.035 0.000 0.972 110 N HN 0.213 8.421 8.380 -0.063 0.134 0.434 111 S N -0.978 114.703 115.700 -0.032 0.000 2.442 111 S HA -0.183 4.269 4.470 -0.029 0.000 0.236 111 S C 2.074 176.665 174.600 -0.014 0.000 1.007 111 S CA 2.577 60.760 58.200 -0.030 0.000 0.965 111 S CB -0.521 62.656 63.200 -0.040 0.000 0.773 111 S HN -0.680 7.466 8.310 -0.045 0.137 0.504 112 G N 0.279 109.080 108.800 0.002 0.000 2.776 112 G HA2 -0.104 3.882 3.960 0.043 0.000 0.209 112 G HA3 -0.104 3.876 3.960 0.034 0.000 0.209 112 G C 0.652 175.601 174.900 0.082 0.000 1.145 112 G CA 0.086 45.210 45.100 0.039 0.000 0.791 112 G HN -0.329 7.790 8.290 -0.009 0.166 0.530 113 G N -0.688 108.147 108.800 0.058 0.000 2.498 113 G HA2 -0.250 3.753 3.960 0.072 0.000 0.219 113 G HA3 -0.250 3.741 3.960 0.052 0.000 0.219 113 G C -1.018 173.989 174.900 0.177 0.000 1.119 113 G CA -0.239 44.909 45.100 0.081 0.000 0.766 113 G HN -0.447 7.651 8.290 0.027 0.208 0.552 114 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 114 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 114 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 114 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 114 Y HN 0.000 8.270 8.280 0.090 0.064 0.758