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 2km1_1_A DATA FIRST_RESID 4 DATA SEQUENCE YKTGLLLIHP AVTTTPELVE NTKAQAASKK VKFVDQFLIN KLNDGSITLE DATA SEQUENCE NAKYETVHYL TPEAQTDIKF PKKLISVLAD SLKPNGSLIG LSDIYKVDAL DATA SEQUENCE INGFEIINEP DYCWIKM 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 4 Y HA 0.000 4.528 4.550 -0.036 0.000 0.201 4 Y C 0.000 175.885 175.900 -0.025 0.000 1.272 4 Y CA 0.000 58.083 58.100 -0.029 0.000 1.940 4 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 5 K N 3.490 123.786 120.400 -0.174 0.000 2.259 5 K HA 0.458 4.784 4.320 0.010 0.000 0.252 5 K C -1.676 174.919 176.600 -0.009 0.000 0.936 5 K CA -1.131 55.110 56.287 -0.077 0.000 0.810 5 K CB 2.963 35.370 32.500 -0.155 0.000 1.143 5 K HN 0.064 7.901 8.250 -0.689 0.000 0.427 6 T N 2.861 117.453 114.554 0.064 0.000 2.758 6 T HA 0.485 4.877 4.350 0.071 0.000 0.285 6 T C -0.125 174.651 174.700 0.127 0.000 0.981 6 T CA -1.863 60.297 62.100 0.100 0.000 0.965 6 T CB 1.415 70.374 68.868 0.150 0.000 0.927 6 T HN 0.264 8.545 8.240 0.068 0.000 0.448 7 G N 6.837 115.700 108.800 0.104 0.000 3.222 7 G HA2 0.741 4.893 3.960 0.221 0.000 0.263 7 G HA3 0.741 4.964 3.960 0.285 -0.092 0.263 7 G C -2.746 172.191 174.900 0.062 0.000 1.312 7 G CA -1.013 44.202 45.100 0.191 0.000 0.934 7 G HN -0.398 7.924 8.290 0.054 0.000 0.577 8 L N -0.954 120.324 121.223 0.092 0.000 2.386 8 L HA 0.572 4.636 4.340 -0.460 0.000 0.271 8 L C -2.302 174.367 176.870 -0.335 0.000 0.993 8 L CA -0.959 53.743 54.840 -0.229 0.000 0.819 8 L CB 4.464 46.415 42.059 -0.181 0.000 1.294 8 L HN 0.443 8.836 8.230 0.272 0.000 0.414 9 L N 5.467 126.406 121.223 -0.475 0.000 2.356 9 L HA 0.629 4.767 4.340 -0.583 -0.148 0.277 9 L C -2.807 173.799 176.870 -0.439 0.000 0.996 9 L CA -1.385 53.127 54.840 -0.547 0.000 0.822 9 L CB 3.318 44.996 42.059 -0.635 0.000 1.256 9 L HN 0.200 8.131 8.230 -0.498 0.000 0.413 10 L N 6.688 127.638 121.223 -0.455 0.000 2.349 10 L HA 0.725 5.005 4.340 -0.380 -0.167 0.278 10 L C -1.977 174.571 176.870 -0.536 0.000 0.996 10 L CA -1.359 53.136 54.840 -0.574 0.000 0.825 10 L CB 2.844 44.352 42.059 -0.917 0.000 1.243 10 L HN 0.818 8.792 8.230 -0.428 0.000 0.412 11 I N -1.335 119.075 120.570 -0.266 0.000 2.582 11 I HA 0.789 5.172 4.170 0.043 -0.187 0.292 11 I C -2.379 173.801 176.117 0.105 0.000 1.066 11 I CA -2.790 58.486 61.300 -0.042 0.000 1.053 11 I CB 3.771 41.736 38.000 -0.059 0.000 1.241 11 I HN 0.722 8.804 8.210 -0.213 0.000 0.421 12 H N 6.926 126.049 119.070 0.088 0.000 2.562 12 H HA 0.521 5.116 4.556 0.066 0.000 0.314 12 H C -1.459 173.884 175.328 0.025 0.000 1.079 12 H CA -1.961 54.127 56.048 0.066 0.000 1.349 12 H CB 2.004 31.806 29.762 0.067 0.000 1.432 12 H HN -0.044 8.392 8.280 0.261 0.000 0.479 13 P HA -0.123 4.250 4.420 -0.080 0.000 0.226 13 P C -0.181 176.961 177.300 -0.263 0.000 1.146 13 P CA 2.015 65.030 63.100 -0.142 0.000 0.773 13 P CB 0.219 31.894 31.700 -0.041 0.000 0.772 14 A N -2.228 120.259 122.820 -0.555 0.000 1.855 14 A HA -0.140 4.041 4.320 -0.231 0.000 0.215 14 A C 1.159 178.622 177.584 -0.202 0.000 1.191 14 A CA 2.669 54.487 52.037 -0.366 0.000 0.613 14 A CB -0.503 18.222 19.000 -0.457 0.000 0.829 14 A HN -0.352 7.052 8.150 -1.120 0.074 0.442 15 V N -4.162 115.639 119.914 -0.188 0.000 2.725 15 V HA -0.170 3.899 4.120 -0.085 0.000 0.247 15 V C 1.718 177.760 176.094 -0.087 0.000 1.058 15 V CA 2.157 64.395 62.300 -0.104 0.000 1.080 15 V CB 0.652 32.430 31.823 -0.076 0.000 0.713 15 V HN -0.039 7.995 8.190 -0.259 0.000 0.465 16 T N -3.918 110.577 114.554 -0.098 0.000 3.148 16 T HA -0.116 4.200 4.350 -0.057 0.000 0.253 16 T C 0.443 175.107 174.700 -0.059 0.000 1.134 16 T CA 1.189 63.247 62.100 -0.069 0.000 1.051 16 T CB -0.364 68.467 68.868 -0.061 0.000 0.959 16 T HN -0.520 7.642 8.240 -0.130 0.000 0.525 17 T N 1.002 115.517 114.554 -0.065 0.000 3.118 17 T HA -0.085 4.243 4.350 -0.037 0.000 0.260 17 T C 0.289 174.968 174.700 -0.035 0.000 1.139 17 T CA 0.743 62.816 62.100 -0.045 0.000 1.085 17 T CB 0.002 68.843 68.868 -0.045 0.000 0.934 17 T HN -0.382 7.757 8.240 -0.086 0.049 0.518 18 T N 3.832 118.363 114.554 -0.037 0.000 2.912 18 T HA 0.373 4.709 4.350 -0.024 0.000 0.280 18 T C -1.629 173.055 174.700 -0.027 0.000 0.989 18 T CA -3.119 58.964 62.100 -0.029 0.000 0.995 18 T CB 0.715 69.565 68.868 -0.029 0.000 1.077 18 T HN -0.805 7.345 8.240 -0.045 0.062 0.531 19 P HA 0.063 4.471 4.420 -0.020 0.000 0.241 19 P C 0.490 177.778 177.300 -0.020 0.000 1.191 19 P CA 1.071 64.159 63.100 -0.019 0.000 0.771 19 P CB 0.429 32.120 31.700 -0.015 0.000 0.929 20 E N -0.760 119.427 120.200 -0.022 0.000 2.028 20 E HA -0.189 4.151 4.350 -0.017 0.000 0.190 20 E C 2.028 178.614 176.600 -0.024 0.000 0.984 20 E CA 3.020 59.407 56.400 -0.021 0.000 0.800 20 E CB -1.046 28.642 29.700 -0.020 0.000 0.758 20 E HN 0.312 8.593 8.360 -0.023 0.065 0.448 21 L N -1.644 119.561 121.223 -0.030 0.000 2.141 21 L HA -0.140 4.180 4.340 -0.032 0.000 0.209 21 L C 2.408 179.253 176.870 -0.040 0.000 1.094 21 L CA 2.533 57.352 54.840 -0.036 0.000 0.763 21 L CB -0.874 41.161 42.059 -0.041 0.000 0.908 21 L HN -0.070 8.141 8.230 -0.032 0.000 0.437 22 V N 0.078 119.969 119.914 -0.037 0.000 2.307 22 V HA -0.593 3.498 4.120 -0.048 0.000 0.245 22 V C 1.841 177.925 176.094 -0.017 0.000 1.045 22 V CA 4.775 67.055 62.300 -0.034 0.000 1.024 22 V CB -0.227 31.577 31.823 -0.031 0.000 0.651 22 V HN -0.203 7.935 8.190 -0.034 0.031 0.449 23 E N -1.158 119.034 120.200 -0.014 0.000 2.153 23 E HA -0.420 3.929 4.350 -0.001 0.000 0.194 23 E C 2.687 179.283 176.600 -0.007 0.000 0.988 23 E CA 3.211 59.607 56.400 -0.007 0.000 0.811 23 E CB -0.461 29.233 29.700 -0.010 0.000 0.746 23 E HN -0.112 8.237 8.360 -0.018 0.000 0.466 24 N N -1.040 117.651 118.700 -0.015 0.000 2.135 24 N HA -0.195 4.536 4.740 -0.015 0.000 0.186 24 N C 2.026 177.525 175.510 -0.018 0.000 1.027 24 N CA 3.377 56.417 53.050 -0.018 0.000 0.849 24 N CB 0.285 38.758 38.487 -0.024 0.000 1.002 24 N HN -0.331 8.029 8.380 -0.019 0.009 0.425 25 T N 1.940 116.479 114.554 -0.024 0.000 2.746 25 T HA -0.266 4.053 4.350 -0.051 0.000 0.267 25 T C 1.827 176.599 174.700 0.120 0.000 1.039 25 T CA 4.005 66.099 62.100 -0.011 0.000 1.142 25 T CB -0.287 68.510 68.868 -0.118 0.000 0.866 25 T HN -0.204 8.016 8.240 -0.034 0.000 0.444 26 K N -0.546 119.910 120.400 0.092 0.000 2.147 26 K HA -0.256 4.134 4.320 0.117 0.000 0.205 26 K C 2.485 179.090 176.600 0.009 0.000 1.049 26 K CA 2.350 58.682 56.287 0.074 0.000 0.936 26 K CB -0.813 31.717 32.500 0.050 0.000 0.722 26 K HN -0.263 8.015 8.250 0.046 0.000 0.446 27 A N 0.599 123.419 122.820 -0.000 0.000 1.873 27 A HA -0.310 4.001 4.320 -0.015 0.000 0.215 27 A C 1.779 179.345 177.584 -0.030 0.000 1.186 27 A CA 3.315 55.343 52.037 -0.015 0.000 0.616 27 A CB -0.949 18.044 19.000 -0.013 0.000 0.823 27 A HN 0.110 8.055 8.150 0.004 0.208 0.442 28 Q N -0.396 119.385 119.800 -0.032 0.000 2.045 28 Q HA -0.361 3.955 4.340 -0.041 0.000 0.206 28 Q C 2.287 178.234 176.000 -0.089 0.000 0.991 28 Q CA 3.124 58.898 55.803 -0.050 0.000 0.851 28 Q CB -0.150 28.557 28.738 -0.052 0.000 0.911 28 Q HN 0.055 8.312 8.270 -0.023 0.000 0.418 29 A N -1.951 120.791 122.820 -0.130 0.000 1.940 29 A HA -0.292 3.842 4.320 -0.310 0.000 0.219 29 A C 1.777 179.238 177.584 -0.205 0.000 1.176 29 A CA 2.709 54.578 52.037 -0.281 0.000 0.631 29 A CB -0.703 17.957 19.000 -0.566 0.000 0.814 29 A HN -0.264 7.848 8.150 -0.064 0.000 0.446 30 A N -2.384 120.370 122.820 -0.111 0.000 1.855 30 A HA -0.115 4.188 4.320 -0.030 0.000 0.213 30 A C 1.798 179.364 177.584 -0.029 0.000 1.195 30 A CA 2.156 54.164 52.037 -0.048 0.000 0.610 30 A CB -0.309 18.678 19.000 -0.020 0.000 0.837 30 A HN -0.222 7.776 8.150 -0.091 0.097 0.444 31 S N -2.139 113.541 115.700 -0.033 0.000 2.419 31 S HA -0.238 4.225 4.470 -0.011 0.000 0.235 31 S C 1.150 175.730 174.600 -0.034 0.000 1.019 31 S CA 2.327 60.512 58.200 -0.024 0.000 0.982 31 S CB 0.033 63.219 63.200 -0.022 0.000 0.789 31 S HN -0.343 7.944 8.310 -0.037 0.000 0.490 32 K N 0.970 121.330 120.400 -0.066 0.000 3.134 32 K HA -0.059 4.227 4.320 -0.057 0.000 0.164 32 K C 0.054 176.586 176.600 -0.114 0.000 1.133 32 K CA 0.929 57.165 56.287 -0.085 0.000 1.402 32 K CB 0.755 33.192 32.500 -0.105 0.000 1.945 32 K HN -0.755 7.424 8.250 -0.081 0.023 0.482 33 K N -2.515 117.740 120.400 -0.242 0.000 2.614 33 K HA 0.190 4.337 4.320 -0.287 0.000 0.190 33 K C -1.749 174.235 176.600 -1.027 0.000 1.255 33 K CA -0.362 55.660 56.287 -0.442 0.000 1.099 33 K CB 0.549 32.900 32.500 -0.249 0.000 1.023 33 K HN 0.189 8.296 8.250 -0.239 0.000 0.576 34 V N -0.040 119.438 119.914 -0.727 0.000 2.612 34 V HA 0.121 3.725 4.120 -0.860 0.000 0.301 34 V C -1.802 173.921 176.094 -0.618 0.000 1.046 34 V CA -0.832 61.015 62.300 -0.756 0.000 0.946 34 V CB 1.582 33.061 31.823 -0.574 0.000 1.003 34 V HN -0.622 7.286 8.190 -0.470 0.000 0.459 35 K N 2.808 122.971 120.400 -0.396 0.000 2.378 35 K HA 0.325 4.454 4.320 -0.318 0.000 0.252 35 K C -1.954 174.450 176.600 -0.326 0.000 0.931 35 K CA -1.428 54.728 56.287 -0.218 0.000 0.794 35 K CB 3.425 36.013 32.500 0.146 0.000 1.181 35 K HN -0.231 7.784 8.250 -0.392 0.000 0.425 36 F N 1.724 121.649 119.950 -0.041 0.000 2.396 36 F HA 0.011 4.477 4.527 -0.102 0.000 0.343 36 F C 0.112 175.847 175.800 -0.109 0.000 1.104 36 F CA -0.152 57.792 58.000 -0.094 0.000 1.161 36 F CB 0.543 39.472 39.000 -0.117 0.000 1.146 36 F HN 0.306 8.446 8.300 -0.266 0.000 0.522 37 V N 0.850 120.762 119.914 -0.003 0.000 3.219 37 V HA 0.085 4.184 4.120 -0.035 0.000 0.240 37 V C -0.553 175.430 176.094 -0.185 0.000 1.222 37 V CA 0.674 62.921 62.300 -0.089 0.000 1.181 37 V CB 1.241 33.005 31.823 -0.098 0.000 0.941 37 V HN 0.121 8.305 8.190 -0.010 0.000 0.471 38 D N 1.283 121.461 120.400 -0.371 0.000 2.492 38 D HA 0.249 4.714 4.640 -0.291 0.000 0.248 38 D C -1.905 174.056 176.300 -0.567 0.000 1.101 38 D CA -0.510 53.174 54.000 -0.527 0.000 0.840 38 D CB 1.772 41.954 40.800 -1.031 0.000 1.209 38 D HN -0.612 7.537 8.370 -0.369 0.000 0.524 39 Q N 1.627 121.261 119.800 -0.277 0.000 2.368 39 Q HA 0.685 5.039 4.340 -0.269 -0.176 0.263 39 Q C -0.989 175.077 176.000 0.110 0.000 1.009 39 Q CA -1.433 54.278 55.803 -0.155 0.000 0.818 39 Q CB 1.912 30.615 28.738 -0.059 0.000 1.239 39 Q HN 0.372 8.568 8.270 -0.123 0.000 0.464 40 F N 4.718 124.593 119.950 -0.125 0.000 2.449 40 F HA 0.313 4.804 4.527 -0.059 0.000 0.342 40 F C -1.791 173.940 175.800 -0.115 0.000 1.127 40 F CA -3.197 54.743 58.000 -0.101 0.000 0.975 40 F CB 1.662 40.603 39.000 -0.098 0.000 1.146 40 F HN 0.229 8.445 8.300 -0.140 0.000 0.444 41 L N 3.498 124.789 121.223 0.113 0.000 2.357 41 L HA 0.702 5.268 4.340 0.042 -0.201 0.273 41 L C 0.547 177.460 176.870 0.071 0.000 1.080 41 L CA -1.377 53.502 54.840 0.064 0.000 0.803 41 L CB 2.402 44.497 42.059 0.059 0.000 1.174 41 L HN 0.451 8.758 8.230 0.128 0.000 0.443 42 I N 3.500 124.129 120.570 0.099 0.000 2.226 42 I HA -0.398 3.846 4.170 0.124 0.000 0.245 42 I C 0.840 177.014 176.117 0.096 0.000 1.100 42 I CA 1.680 63.051 61.300 0.119 0.000 1.374 42 I CB 0.302 38.387 38.000 0.142 0.000 1.057 42 I HN -0.166 8.118 8.210 0.123 0.000 0.413 43 N N -1.338 117.414 118.700 0.085 0.000 2.333 43 N HA -0.199 4.574 4.740 0.055 0.000 0.178 43 N C 1.818 177.351 175.510 0.038 0.000 1.018 43 N CA 3.294 56.380 53.050 0.060 0.000 0.882 43 N CB -0.540 37.985 38.487 0.064 0.000 0.984 43 N HN 0.357 8.801 8.380 0.107 0.000 0.434 44 K N -0.931 119.489 120.400 0.032 0.000 2.167 44 K HA -0.254 4.069 4.320 0.006 0.000 0.203 44 K C 1.078 177.662 176.600 -0.027 0.000 1.052 44 K CA 2.604 58.895 56.287 0.007 0.000 0.956 44 K CB -0.153 32.354 32.500 0.012 0.000 0.735 44 K HN -0.441 7.837 8.250 0.047 0.000 0.451 45 L N -0.174 121.029 121.223 -0.033 0.000 2.072 45 L HA -0.286 3.942 4.340 -0.188 0.000 0.205 45 L C 0.973 177.817 176.870 -0.043 0.000 1.079 45 L CA 2.770 57.553 54.840 -0.095 0.000 0.752 45 L CB 0.081 42.096 42.059 -0.073 0.000 0.906 45 L HN 0.105 8.340 8.230 0.008 0.000 0.436 46 N N -2.279 116.428 118.700 0.011 0.000 2.381 46 N HA -0.293 4.456 4.740 0.015 0.000 0.182 46 N C 1.078 176.589 175.510 0.002 0.000 1.025 46 N CA 2.627 55.688 53.050 0.018 0.000 0.888 46 N CB 0.025 38.540 38.487 0.046 0.000 0.965 46 N HN -0.712 7.687 8.380 0.033 0.000 0.438 47 D N -2.208 118.190 120.400 -0.003 0.000 2.183 47 D HA -0.045 4.594 4.640 -0.002 0.000 0.205 47 D C 0.623 176.912 176.300 -0.018 0.000 0.962 47 D CA 0.709 54.706 54.000 -0.006 0.000 0.849 47 D CB 1.042 41.842 40.800 -0.001 0.000 0.978 47 D HN -0.463 7.738 8.370 -0.004 0.167 0.488 48 G N -3.140 105.639 108.800 -0.035 0.000 2.151 48 G HA2 -0.275 3.648 3.960 -0.062 0.000 0.140 48 G HA3 -0.275 3.665 3.960 -0.033 0.000 0.140 48 G C 0.571 175.440 174.900 -0.052 0.000 1.020 48 G CA -0.138 44.935 45.100 -0.046 0.000 0.688 48 G HN -0.479 7.699 8.290 -0.041 0.087 0.500 49 S N 0.717 116.385 115.700 -0.053 0.000 2.395 49 S HA -0.193 4.260 4.470 -0.027 0.000 0.225 49 S C -0.010 174.554 174.600 -0.060 0.000 1.027 49 S CA 2.798 60.973 58.200 -0.041 0.000 0.965 49 S CB 0.664 63.849 63.200 -0.024 0.000 0.812 49 S HN -0.247 8.033 8.310 -0.051 0.000 0.482 50 I N 1.787 122.282 120.570 -0.125 0.000 2.354 50 I HA 0.083 4.219 4.170 -0.055 0.000 0.286 50 I C -1.462 174.508 176.117 -0.246 0.000 1.007 50 I CA -0.392 60.813 61.300 -0.158 0.000 1.167 50 I CB 0.435 38.310 38.000 -0.208 0.000 1.320 50 I HN -0.716 7.407 8.210 -0.145 0.000 0.458 51 T N 8.776 123.276 114.554 -0.090 0.000 2.890 51 T HA 0.316 4.606 4.350 -0.100 0.000 0.295 51 T C -0.930 173.814 174.700 0.074 0.000 0.993 51 T CA -0.045 62.030 62.100 -0.042 0.000 0.979 51 T CB 1.276 70.125 68.868 -0.031 0.000 0.967 51 T HN 0.302 8.525 8.240 -0.028 0.000 0.441 52 L N 4.932 126.271 121.223 0.193 0.000 2.638 52 L HA 0.214 4.665 4.340 0.185 0.000 0.195 52 L C -1.176 175.851 176.870 0.261 0.000 1.065 52 L CA 1.305 56.310 54.840 0.275 0.000 0.859 52 L CB 1.510 43.822 42.059 0.422 0.000 1.269 52 L HN 0.268 8.635 8.230 0.228 0.000 0.484 53 E N -2.609 117.759 120.200 0.281 0.000 2.449 53 E HA 0.188 4.572 4.350 0.056 0.000 0.278 53 E C -2.181 174.377 176.600 -0.070 0.000 0.992 53 E CA -0.599 55.833 56.400 0.053 0.000 0.807 53 E CB 2.955 32.632 29.700 -0.037 0.000 1.350 53 E HN -0.365 8.202 8.360 0.345 0.000 0.462 54 N N -2.058 116.578 118.700 -0.106 0.000 2.598 54 N HA 0.169 4.843 4.740 -0.110 0.000 0.309 54 N C -1.508 173.911 175.510 -0.152 0.000 1.645 54 N CA -0.412 52.572 53.050 -0.110 0.000 0.936 54 N CB 0.010 38.471 38.487 -0.043 0.000 1.323 54 N HN 0.187 8.518 8.380 -0.082 0.000 0.497 55 A N -2.638 120.015 122.820 -0.277 0.000 1.563 55 A HA 0.065 4.308 4.320 -0.129 0.000 0.136 55 A C -1.794 175.655 177.584 -0.224 0.000 1.513 55 A CA 0.244 52.164 52.037 -0.195 0.000 2.423 55 A CB 0.781 19.712 19.000 -0.116 0.000 2.489 55 A HN -0.307 7.559 8.150 -0.473 0.000 1.317 56 K N 0.156 120.429 120.400 -0.211 0.000 2.778 56 K HA 0.155 4.467 4.320 -0.014 0.000 0.238 56 K C -0.746 175.935 176.600 0.134 0.000 1.233 56 K CA -0.102 56.166 56.287 -0.032 0.000 1.195 56 K CB -1.133 31.387 32.500 0.034 0.000 1.743 56 K HN 0.111 8.212 8.250 -0.248 0.000 0.418 57 Y N -2.376 117.946 120.300 0.036 0.000 2.681 57 Y HA 0.226 4.866 4.550 0.036 -0.069 0.267 57 Y C 0.828 176.755 175.900 0.044 0.000 1.166 57 Y CA -3.544 54.576 58.100 0.033 0.000 1.209 57 Y CB -0.788 37.674 38.460 0.003 0.000 1.161 57 Y HN -0.217 7.860 8.280 -0.192 0.088 0.534 58 E N 0.911 121.200 120.200 0.148 0.000 2.565 58 E HA -0.179 4.233 4.350 0.103 0.000 0.212 58 E C -0.603 176.060 176.600 0.106 0.000 1.341 58 E CA 1.097 57.560 56.400 0.106 0.000 1.236 58 E CB -2.022 27.718 29.700 0.067 0.000 1.246 58 E HN 0.220 8.581 8.360 0.120 0.072 0.446 59 T N 0.285 114.921 114.554 0.136 0.000 3.143 59 T HA 0.420 4.994 4.350 0.092 -0.169 0.312 59 T C -2.312 172.493 174.700 0.174 0.000 0.986 59 T CA -0.384 61.800 62.100 0.140 0.000 1.024 59 T CB 2.403 71.360 68.868 0.149 0.000 1.030 59 T HN 0.063 8.249 8.240 0.170 0.156 0.448 60 V N 6.963 126.898 119.914 0.035 0.000 2.495 60 V HA 0.173 4.391 4.120 -0.023 -0.112 0.298 60 V C -2.068 173.827 176.094 -0.333 0.000 1.031 60 V CA -1.480 60.777 62.300 -0.072 0.000 0.871 60 V CB 3.095 34.886 31.823 -0.053 0.000 0.988 60 V HN 0.790 8.968 8.190 -0.020 0.000 0.432 61 H N 6.590 125.517 119.070 -0.238 0.000 2.529 61 H HA 0.445 5.047 4.556 -0.179 -0.153 0.348 61 H C -1.792 173.387 175.328 -0.248 0.000 1.079 61 H CA -1.174 54.712 56.048 -0.271 0.000 1.198 61 H CB 3.595 33.089 29.762 -0.447 0.000 1.521 61 H HN 0.409 8.551 8.280 -0.230 0.000 0.514 62 Y N 5.045 125.184 120.300 -0.268 0.000 2.345 62 Y HA 0.611 5.243 4.550 -0.253 -0.233 0.331 62 Y C -1.448 174.331 175.900 -0.202 0.000 0.959 62 Y CA -2.387 55.548 58.100 -0.275 0.000 1.204 62 Y CB 1.470 39.693 38.460 -0.395 0.000 1.135 62 Y HN 0.004 8.208 8.280 -0.127 0.000 0.477 63 L N 9.314 130.625 121.223 0.148 0.000 2.270 63 L HA 0.257 4.606 4.340 0.015 0.000 0.286 63 L C -1.106 175.829 176.870 0.108 0.000 1.059 63 L CA -0.702 54.176 54.840 0.062 0.000 0.839 63 L CB -0.016 42.037 42.059 -0.010 0.000 1.221 63 L HN 0.393 8.694 8.230 0.119 0.000 0.431 64 T N 7.167 121.725 114.554 0.007 0.000 2.908 64 T HA 0.402 4.821 4.350 0.116 0.000 0.290 64 T C -2.093 172.602 174.700 -0.008 0.000 1.034 64 T CA -3.060 59.052 62.100 0.020 0.000 1.010 64 T CB 0.949 69.742 68.868 -0.125 0.000 1.068 64 T HN -0.204 7.999 8.240 -0.061 0.000 0.481 65 P HA 0.106 4.516 4.420 -0.016 0.000 0.271 65 P C -0.772 176.528 177.300 0.000 0.000 1.220 65 P CA 0.019 63.119 63.100 -0.000 0.000 0.768 65 P CB 0.378 32.076 31.700 -0.003 0.000 0.848 66 E N 1.087 121.281 120.200 -0.010 0.000 2.869 66 E HA 0.146 4.491 4.350 -0.009 0.000 0.207 66 E C 0.238 176.839 176.600 0.002 0.000 0.986 66 E CA -0.183 56.212 56.400 -0.009 0.000 1.131 66 E CB -0.410 29.279 29.700 -0.018 0.000 1.098 66 E HN 0.193 8.546 8.360 -0.012 0.000 0.459 67 A N -0.914 121.908 122.820 0.005 0.000 2.115 67 A HA -0.037 4.286 4.320 0.006 0.000 0.211 67 A C 0.164 177.755 177.584 0.012 0.000 1.169 67 A CA 0.505 52.546 52.037 0.007 0.000 0.787 67 A CB 0.347 19.349 19.000 0.004 0.000 0.858 67 A HN -0.269 7.816 8.150 0.006 0.068 0.474 68 Q N -0.599 119.211 119.800 0.018 0.000 2.373 68 Q HA -0.033 4.318 4.340 0.019 0.000 0.255 68 Q C -0.043 175.971 176.000 0.022 0.000 0.980 68 Q CA 0.143 55.959 55.803 0.022 0.000 0.882 68 Q CB 0.452 29.209 28.738 0.031 0.000 1.249 68 Q HN -0.290 7.991 8.270 0.019 0.000 0.438 69 T N 4.645 119.212 114.554 0.022 0.000 3.400 69 T HA 0.164 4.530 4.350 0.027 0.000 0.362 69 T C -1.466 173.249 174.700 0.025 0.000 1.823 69 T CA 0.202 62.316 62.100 0.023 0.000 1.374 69 T CB -0.949 67.930 68.868 0.019 0.000 1.130 69 T HN 0.111 8.362 8.240 0.020 0.000 0.744 70 D N 2.906 123.324 120.400 0.030 0.000 2.636 70 D HA 0.267 4.922 4.640 0.026 0.000 0.275 70 D C -0.785 175.539 176.300 0.041 0.000 1.130 70 D CA -0.639 53.379 54.000 0.030 0.000 1.031 70 D CB 3.034 43.850 40.800 0.027 0.000 1.451 70 D HN -0.305 8.040 8.370 0.032 0.044 0.505 71 I N -3.753 116.842 120.570 0.042 0.000 2.499 71 I HA 0.307 4.531 4.170 0.090 0.000 0.296 71 I C -0.221 175.942 176.117 0.078 0.000 0.992 71 I CA -0.210 61.131 61.300 0.069 0.000 1.297 71 I CB 0.850 38.882 38.000 0.053 0.000 1.410 71 I HN 0.145 8.374 8.210 0.032 0.000 0.507 72 K N 3.049 123.536 120.400 0.145 0.000 2.157 72 K HA 0.125 4.446 4.320 0.001 0.000 0.207 72 K C -0.266 176.439 176.600 0.175 0.000 1.030 72 K CA 1.092 57.431 56.287 0.087 0.000 0.965 72 K CB 0.813 33.306 32.500 -0.012 0.000 0.877 72 K HN 0.387 8.756 8.250 0.198 0.000 0.460 73 F N 0.783 120.783 119.950 0.083 0.000 2.576 73 F HA 0.411 4.952 4.527 0.024 0.000 0.313 73 F C -2.883 172.994 175.800 0.128 0.000 1.078 73 F CA -3.860 54.178 58.000 0.062 0.000 0.921 73 F CB 1.315 40.297 39.000 -0.031 0.000 1.232 73 F HN -0.485 8.045 8.300 0.382 0.000 0.459 74 P HA 0.305 4.690 4.420 -0.059 0.000 0.282 74 P C -0.188 176.900 177.300 -0.353 0.000 1.249 74 P CA -0.693 62.295 63.100 -0.186 0.000 0.806 74 P CB 1.013 32.632 31.700 -0.135 0.000 0.984 75 K N 2.116 122.426 120.400 -0.151 0.000 2.097 75 K HA -0.392 3.878 4.320 -0.084 0.000 0.206 75 K C 2.076 178.605 176.600 -0.118 0.000 1.049 75 K CA 3.799 60.025 56.287 -0.102 0.000 0.933 75 K CB -0.275 32.211 32.500 -0.023 0.000 0.717 75 K HN 0.418 8.618 8.250 -0.084 0.000 0.442 76 K N -1.902 118.433 120.400 -0.109 0.000 2.152 76 K HA -0.247 4.053 4.320 -0.034 0.000 0.206 76 K C 2.345 178.894 176.600 -0.084 0.000 1.048 76 K CA 3.152 59.397 56.287 -0.070 0.000 0.933 76 K CB -0.391 32.079 32.500 -0.050 0.000 0.721 76 K HN 0.060 8.248 8.250 -0.103 0.000 0.447 77 L N -3.067 118.040 121.223 -0.193 0.000 2.179 77 L HA -0.207 4.125 4.340 -0.014 0.000 0.208 77 L C 1.918 178.762 176.870 -0.043 0.000 1.096 77 L CA 2.171 56.935 54.840 -0.127 0.000 0.779 77 L CB -0.471 41.518 42.059 -0.116 0.000 0.922 77 L HN -0.728 7.312 8.230 -0.285 0.018 0.443 78 I N -0.643 119.828 120.570 -0.165 0.000 2.286 78 I HA -0.585 3.774 4.170 0.314 0.000 0.248 78 I C 1.829 178.072 176.117 0.209 0.000 1.115 78 I CA 3.958 65.344 61.300 0.144 0.000 1.392 78 I CB -0.524 37.565 38.000 0.148 0.000 1.065 78 I HN -0.755 7.131 8.210 -0.378 0.097 0.418 79 S N 0.360 116.128 115.700 0.113 0.000 2.383 79 S HA -0.283 4.270 4.470 0.138 0.000 0.227 79 S C 2.275 176.930 174.600 0.091 0.000 1.026 79 S CA 3.383 61.646 58.200 0.104 0.000 0.981 79 S CB -0.155 63.079 63.200 0.057 0.000 0.818 79 S HN -0.437 7.810 8.310 0.041 0.088 0.472 80 V N 3.070 123.030 119.914 0.078 0.000 2.427 80 V HA -0.410 3.744 4.120 0.056 0.000 0.248 80 V C 1.505 177.675 176.094 0.127 0.000 1.051 80 V CA 3.560 65.906 62.300 0.077 0.000 1.048 80 V CB -0.100 31.754 31.823 0.052 0.000 0.666 80 V HN -0.464 7.760 8.190 0.057 0.000 0.456 81 L N -2.506 118.831 121.223 0.191 0.000 2.083 81 L HA -0.234 4.259 4.340 0.255 0.000 0.209 81 L C 2.605 179.606 176.870 0.218 0.000 1.083 81 L CA 1.741 56.729 54.840 0.247 0.000 0.752 81 L CB -1.439 40.812 42.059 0.319 0.000 0.899 81 L HN -0.021 8.325 8.230 0.194 0.000 0.433 82 A N -1.209 121.741 122.820 0.216 0.000 2.019 82 A HA -0.285 4.101 4.320 0.109 0.000 0.219 82 A C 2.135 179.736 177.584 0.028 0.000 1.164 82 A CA 2.873 54.972 52.037 0.103 0.000 0.644 82 A CB -0.769 18.254 19.000 0.038 0.000 0.805 82 A HN -0.105 8.185 8.150 0.234 0.000 0.449 83 D N -4.086 116.340 120.400 0.044 0.000 2.350 83 D HA -0.155 4.480 4.640 -0.008 0.000 0.216 83 D C 0.659 176.960 176.300 0.002 0.000 0.968 83 D CA 1.494 55.503 54.000 0.014 0.000 0.894 83 D CB -0.054 40.758 40.800 0.020 0.000 0.909 83 D HN -0.469 7.796 8.370 0.079 0.152 0.520 84 S N -1.783 113.926 115.700 0.016 0.000 2.614 84 S HA 0.201 4.549 4.470 -0.063 0.085 0.230 84 S C -1.187 173.367 174.600 -0.077 0.000 0.952 84 S CA 0.507 58.684 58.200 -0.038 0.000 0.949 84 S CB 0.400 63.605 63.200 0.007 0.000 0.786 84 S HN -0.608 7.653 8.310 0.055 0.082 0.478 85 L N -1.328 119.872 121.223 -0.037 0.000 2.170 85 L HA 0.697 5.177 4.340 -0.039 -0.164 0.247 85 L C -0.630 176.218 176.870 -0.036 0.000 1.078 85 L CA -1.477 53.347 54.840 -0.028 0.000 0.936 85 L CB 3.212 45.278 42.059 0.011 0.000 1.528 85 L HN -0.942 7.207 8.230 -0.019 0.069 0.455 86 K N -2.001 118.385 120.400 -0.023 0.000 2.469 86 K HA 0.339 4.640 4.320 -0.031 0.000 0.268 86 K C -1.881 174.707 176.600 -0.020 0.000 1.027 86 K CA -2.256 54.017 56.287 -0.023 0.000 0.893 86 K CB 1.199 33.690 32.500 -0.015 0.000 1.460 86 K HN 0.010 8.256 8.250 -0.007 0.000 0.449 87 P HA -0.082 4.399 4.420 -0.031 -0.080 0.225 87 P C -0.322 176.980 177.300 0.003 0.000 1.148 87 P CA 1.343 64.434 63.100 -0.015 0.000 0.779 87 P CB 0.470 32.163 31.700 -0.012 0.000 0.780 88 N N -0.372 118.337 118.700 0.014 0.000 2.714 88 N HA 0.124 4.885 4.740 0.036 0.000 0.298 88 N C -0.734 174.803 175.510 0.045 0.000 1.298 88 N CA -0.444 52.625 53.050 0.031 0.000 1.007 88 N CB -0.474 38.030 38.487 0.028 0.000 1.318 88 N HN -0.685 7.753 8.380 0.009 -0.052 0.516 89 G N -1.312 107.517 108.800 0.048 0.000 2.442 89 G HA2 0.020 4.028 3.960 0.080 0.000 0.249 89 G HA3 0.020 4.027 3.960 0.078 0.000 0.249 89 G C -2.248 172.728 174.900 0.126 0.000 1.263 89 G CA -0.544 44.605 45.100 0.082 0.000 0.846 89 G HN -0.839 7.384 8.290 0.029 0.085 0.555 90 S N 0.849 116.622 115.700 0.123 0.000 2.737 90 S HA 0.128 4.822 4.470 0.145 -0.138 0.269 90 S C -1.580 173.037 174.600 0.029 0.000 1.150 90 S CA -1.034 57.225 58.200 0.099 0.000 1.077 90 S CB 2.231 65.470 63.200 0.064 0.000 1.075 90 S HN -0.100 8.282 8.310 0.120 0.000 0.476 91 L N 5.471 126.697 121.223 0.004 0.000 2.276 91 L HA 0.315 4.553 4.340 -0.171 0.000 0.286 91 L C -2.656 173.994 176.870 -0.366 0.000 1.061 91 L CA -0.187 54.535 54.840 -0.196 0.000 0.807 91 L CB 2.997 44.877 42.059 -0.298 0.000 1.177 91 L HN 1.002 9.174 8.230 0.096 0.115 0.429 92 I N 5.974 126.249 120.570 -0.492 0.000 2.479 92 I HA 0.316 4.245 4.170 -0.402 0.000 0.279 92 I C -1.042 174.796 176.117 -0.466 0.000 1.102 92 I CA -2.963 58.027 61.300 -0.517 0.000 1.196 92 I CB -2.121 35.436 38.000 -0.738 0.000 1.427 92 I HN 0.181 8.002 8.210 -0.499 0.090 0.503 93 G N 5.415 113.891 108.800 -0.540 0.000 2.574 93 G HA2 0.171 3.911 3.960 -0.366 0.000 0.158 93 G HA3 0.171 3.756 3.960 -0.624 0.000 0.158 93 G C -1.763 172.828 174.900 -0.514 0.000 1.494 93 G CA 0.537 45.317 45.100 -0.534 0.000 0.742 93 G HN -0.548 7.360 8.290 -0.637 0.000 0.718 94 L N 0.231 121.008 121.223 -0.742 0.000 2.342 94 L HA 0.418 4.441 4.340 -0.530 0.000 0.271 94 L C -0.550 176.319 176.870 -0.002 0.000 1.008 94 L CA -1.370 53.129 54.840 -0.568 0.000 0.818 94 L CB 3.273 44.795 42.059 -0.896 0.000 1.296 94 L HN -0.333 7.185 8.230 -1.187 0.000 0.427 95 S N 1.529 117.357 115.700 0.212 0.000 3.164 95 S HA 0.056 4.805 4.470 0.464 0.000 0.198 95 S C 0.547 175.442 174.600 0.493 0.000 1.108 95 S CA 0.915 59.353 58.200 0.397 0.000 1.501 95 S CB 1.195 64.541 63.200 0.244 0.000 0.788 95 S HN 0.052 8.385 8.310 0.039 0.000 0.552 96 D N 0.692 121.287 120.400 0.325 0.000 2.120 96 D HA -0.064 4.705 4.640 0.216 0.000 0.202 96 D C 2.380 178.740 176.300 0.101 0.000 0.972 96 D CA 3.200 57.315 54.000 0.192 0.000 0.837 96 D CB 0.025 40.887 40.800 0.104 0.000 0.989 96 D HN 0.213 8.746 8.370 0.272 0.000 0.469 97 I N -1.268 119.283 120.570 -0.031 0.000 2.423 97 I HA -0.388 3.708 4.170 -0.123 0.000 0.254 97 I C 1.432 177.423 176.117 -0.210 0.000 1.151 97 I CA 2.744 63.911 61.300 -0.221 0.000 1.421 97 I CB -0.208 37.521 38.000 -0.452 0.000 1.079 97 I HN 0.056 8.270 8.210 0.006 0.000 0.431 98 Y N -3.818 116.590 120.300 0.181 0.000 2.561 98 Y HA -0.262 4.442 4.550 0.256 0.000 0.291 98 Y C 1.214 177.205 175.900 0.153 0.000 1.141 98 Y CA 1.776 60.063 58.100 0.312 0.000 1.303 98 Y CB -1.053 37.685 38.460 0.463 0.000 1.015 98 Y HN -0.329 7.994 8.280 0.141 0.042 0.547 99 K N 0.914 121.413 120.400 0.164 0.000 1.991 99 K HA -0.405 3.749 4.320 -0.277 0.000 0.212 99 K C 1.606 178.097 176.600 -0.181 0.000 1.049 99 K CA 4.157 60.396 56.287 -0.080 0.000 0.932 99 K CB -0.443 32.086 32.500 0.048 0.000 0.717 99 K HN -0.592 7.620 8.250 0.218 0.169 0.441 100 V N -1.437 118.424 119.914 -0.088 0.000 2.490 100 V HA -0.389 3.676 4.120 -0.091 0.000 0.250 100 V C 2.149 178.190 176.094 -0.088 0.000 1.061 100 V CA 3.599 65.848 62.300 -0.085 0.000 1.064 100 V CB -0.950 30.839 31.823 -0.056 0.000 0.670 100 V HN -0.442 7.721 8.190 -0.045 0.000 0.461 101 D N 0.103 120.467 120.400 -0.061 0.000 2.117 101 D HA -0.281 4.371 4.640 0.021 0.000 0.197 101 D C 2.024 178.287 176.300 -0.062 0.000 0.987 101 D CA 3.818 57.824 54.000 0.010 0.000 0.829 101 D CB 0.048 40.950 40.800 0.169 0.000 0.961 101 D HN -0.690 7.525 8.370 -0.048 0.126 0.460 102 A N -0.052 122.498 122.820 -0.450 0.000 1.933 102 A HA -0.240 3.821 4.320 -0.432 0.000 0.218 102 A C 2.030 179.481 177.584 -0.222 0.000 1.175 102 A CA 3.042 54.653 52.037 -0.710 0.000 0.628 102 A CB -0.610 17.224 19.000 -1.942 0.000 0.814 102 A HN 0.376 8.027 8.150 -0.509 0.193 0.444 103 L N -0.958 120.134 121.223 -0.217 0.000 2.012 103 L HA -0.287 3.995 4.340 -0.097 0.000 0.210 103 L C 2.147 178.997 176.870 -0.034 0.000 1.073 103 L CA 3.414 58.193 54.840 -0.102 0.000 0.748 103 L CB 0.042 42.046 42.059 -0.092 0.000 0.891 103 L HN -0.447 7.503 8.230 -0.275 0.115 0.431 104 I N -2.786 117.773 120.570 -0.018 0.000 2.480 104 I HA -0.403 3.764 4.170 -0.004 0.000 0.251 104 I C 1.454 177.593 176.117 0.036 0.000 1.124 104 I CA 2.253 63.557 61.300 0.006 0.000 1.444 104 I CB 0.123 38.124 38.000 0.002 0.000 1.098 104 I HN -0.367 7.819 8.210 -0.041 0.000 0.428 105 N N -1.368 117.387 118.700 0.091 0.000 2.459 105 N HA -0.120 4.670 4.740 0.083 0.000 0.181 105 N C -0.153 175.388 175.510 0.053 0.000 1.046 105 N CA 1.276 54.404 53.050 0.130 0.000 0.904 105 N CB 1.003 39.677 38.487 0.312 0.000 0.964 105 N HN -0.368 8.068 8.380 0.094 0.000 0.444 106 G N -4.389 104.437 108.800 0.044 0.000 2.173 106 G HA2 -0.318 3.627 3.960 -0.025 0.000 0.174 106 G HA3 -0.318 3.586 3.960 -0.092 0.000 0.174 106 G C -1.361 173.483 174.900 -0.094 0.000 1.025 106 G CA -0.176 44.896 45.100 -0.046 0.000 0.706 106 G HN -0.750 7.432 8.290 0.073 0.152 0.499 107 F N -0.625 119.307 119.950 -0.031 0.000 2.483 107 F HA 0.372 4.931 4.527 0.053 0.000 0.329 107 F C -1.753 173.998 175.800 -0.082 0.000 1.064 107 F CA -1.318 56.677 58.000 -0.009 0.000 0.986 107 F CB 3.027 42.056 39.000 0.049 0.000 1.218 107 F HN 0.143 8.558 8.300 0.191 0.000 0.484 108 E N 0.790 121.103 120.200 0.188 0.000 2.207 108 E HA 0.271 4.631 4.350 0.016 0.000 0.250 108 E C -1.394 175.253 176.600 0.078 0.000 0.890 108 E CA -2.218 54.227 56.400 0.075 0.000 0.749 108 E CB 2.442 32.184 29.700 0.071 0.000 1.193 108 E HN -0.053 8.387 8.360 0.312 0.108 0.423 109 I N 8.292 128.848 120.570 -0.024 0.000 2.363 109 I HA 0.038 4.399 4.170 0.100 -0.131 0.292 109 I C -1.408 174.783 176.117 0.123 0.000 1.075 109 I CA -0.080 61.221 61.300 0.002 0.000 1.333 109 I CB 0.363 38.228 38.000 -0.225 0.000 1.415 109 I HN 0.608 8.754 8.210 -0.107 0.000 0.502 110 I N 9.375 130.048 120.570 0.172 0.000 2.404 110 I HA 0.272 4.532 4.170 0.151 0.000 0.293 110 I C -2.566 173.710 176.117 0.265 0.000 0.992 110 I CA -1.658 59.746 61.300 0.174 0.000 1.149 110 I CB 3.103 41.179 38.000 0.127 0.000 1.315 110 I HN 0.896 9.114 8.210 0.193 0.108 0.446 111 N N 8.244 127.095 118.700 0.251 0.000 2.817 111 N HA 0.120 5.169 4.740 0.514 0.000 0.234 111 N C -1.317 174.289 175.510 0.160 0.000 1.066 111 N CA -0.926 52.295 53.050 0.284 0.000 0.926 111 N CB -0.497 38.091 38.487 0.168 0.000 1.176 111 N HN 0.455 8.945 8.380 0.182 0.000 0.506 112 E N 2.360 122.664 120.200 0.172 0.000 2.325 112 E HA 0.351 4.752 4.350 0.084 0.000 0.248 112 E C -1.851 174.815 176.600 0.111 0.000 0.912 112 E CA -2.943 53.523 56.400 0.110 0.000 0.782 112 E CB 0.995 30.751 29.700 0.093 0.000 1.264 112 E HN -0.403 8.103 8.360 0.244 0.000 0.417 113 P HA -0.180 4.304 4.420 0.107 0.000 0.301 113 P C -1.686 175.671 177.300 0.095 0.000 1.445 113 P CA 0.489 63.642 63.100 0.088 0.000 0.741 113 P CB -1.019 30.711 31.700 0.050 0.000 1.426 114 D N 0.666 121.129 120.400 0.105 0.000 2.428 114 D HA -0.068 4.641 4.640 0.114 0.000 0.221 114 D C -1.367 175.019 176.300 0.143 0.000 1.123 114 D CA -1.075 52.993 54.000 0.114 0.000 0.869 114 D CB -0.226 40.636 40.800 0.103 0.000 1.032 114 D HN 0.160 8.458 8.370 0.105 0.135 0.506 115 Y N 6.279 126.591 120.300 0.020 0.000 2.436 115 Y HA -0.005 4.581 4.550 0.061 0.000 0.343 115 Y C -1.413 174.492 175.900 0.008 0.000 1.008 115 Y CA 0.349 58.472 58.100 0.038 0.000 1.241 115 Y CB -0.360 38.128 38.460 0.046 0.000 1.153 115 Y HN 0.193 8.614 8.280 0.234 0.000 0.521 116 C N 3.639 122.790 119.300 -0.247 0.000 3.236 116 C HA 0.388 4.427 4.460 -0.702 0.000 0.376 116 C C -2.234 172.797 174.990 0.067 0.000 2.349 116 C CA -2.384 56.425 59.018 -0.348 0.000 1.235 116 C CB 3.067 30.663 27.740 -0.239 0.000 2.754 116 C HN -0.026 8.151 8.230 -0.088 0.000 0.443 117 W N -2.700 118.481 121.300 -0.199 0.000 2.900 117 W HA 0.443 5.235 4.660 -0.035 -0.153 0.336 117 W C -1.621 174.966 176.519 0.113 0.000 1.064 117 W CA -2.609 54.698 57.345 -0.063 0.000 1.237 117 W CB 2.600 31.946 29.460 -0.190 0.000 1.391 117 W HN 0.170 8.333 8.180 -0.028 0.000 0.468 118 I N 2.684 123.465 120.570 0.352 0.000 2.354 118 I HA 0.480 4.973 4.170 0.284 -0.152 0.286 118 I C -1.441 174.816 176.117 0.234 0.000 1.007 118 I CA -2.216 59.241 61.300 0.260 0.000 1.167 118 I CB 3.087 41.174 38.000 0.145 0.000 1.320 118 I HN 0.622 8.906 8.210 0.289 0.099 0.458 119 K N 9.871 130.386 120.400 0.191 0.000 2.322 119 K HA 0.079 4.460 4.320 -0.101 -0.122 0.283 119 K C -1.398 175.165 176.600 -0.061 0.000 1.042 119 K CA -0.377 55.852 56.287 -0.098 0.000 0.958 119 K CB 0.773 32.977 32.500 -0.494 0.000 0.984 119 K HN 0.392 8.713 8.250 0.263 0.087 0.473 120 M N 0.000 119.559 119.600 -0.068 0.000 2.572 120 M HA 0.000 4.627 4.480 -0.034 -0.167 0.227 120 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 120 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 120 M HN 0.000 8.237 8.290 -0.088 0.000 0.411