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 2pdo_1_G DATA FIRST_RESID 2 DATA SEQUENCE EIRVFRQEDF EEVITLWERC DLLRPWNDPE XDIERKXNHD VSLFLVAEVN DATA SEQUENCE GEVVGTVXGG YDGHRGSAYY LGVHPEFRGR GIANALLNRL EKKLIARGCP DATA SEQUENCE KIQINVPEDN DXVLGXYERL GYEHADVLSL GKRLIED 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 2 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 2 E C 0.000 176.595 176.600 -0.008 0.000 1.382 2 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 2 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 3 I N 4.766 125.340 120.570 0.006 0.000 2.365 3 I HA 0.453 4.650 4.170 0.045 0.000 0.291 3 I C 0.424 176.550 176.117 0.014 0.000 1.004 3 I CA -0.095 61.214 61.300 0.016 0.000 1.311 3 I CB 0.856 38.877 38.000 0.034 0.000 1.401 3 I HN 0.450 8.660 8.210 -0.000 0.000 0.491 4 R N 3.791 124.298 120.500 0.012 0.000 2.795 4 R HA 0.703 5.070 4.340 0.045 0.000 0.268 4 R C -1.751 174.560 176.300 0.019 0.000 1.041 4 R CA -0.988 55.115 56.100 0.006 0.000 0.927 4 R CB 1.023 31.310 30.300 -0.022 0.000 1.235 4 R HN 0.186 8.456 8.270 -0.000 0.000 0.463 5 V N 1.852 121.778 119.914 0.020 0.000 2.583 5 V HA 0.141 4.288 4.120 0.045 0.000 0.287 5 V C 0.108 176.196 176.094 -0.010 0.000 1.051 5 V CA -0.229 62.099 62.300 0.046 0.000 1.010 5 V CB 0.536 32.400 31.823 0.068 0.000 0.988 5 V HN 0.610 8.800 8.190 -0.000 0.000 0.478 6 F N 6.778 126.589 119.950 -0.232 0.000 2.604 6 F HA 0.091 4.642 4.527 0.041 0.000 0.390 6 F C 0.925 176.600 175.800 -0.209 0.000 1.053 6 F CA 0.160 57.925 58.000 -0.392 0.000 1.256 6 F CB 0.227 38.675 39.000 -0.920 0.000 0.996 6 F HN 0.602 8.902 8.300 -0.000 0.000 0.564 7 R N 4.656 124.622 120.500 -0.890 0.000 2.873 7 R HA 0.293 4.660 4.340 0.045 0.000 0.264 7 R C 0.644 176.335 176.300 -1.016 0.000 1.026 7 R CA -0.895 54.786 56.100 -0.698 0.000 1.002 7 R CB 0.977 31.063 30.300 -0.357 0.000 1.174 7 R HN 0.783 9.053 8.270 -0.000 0.000 0.488 8 Q N 0.481 120.016 119.800 -0.441 0.000 2.217 8 Q HA -0.205 4.162 4.340 0.045 0.000 0.209 8 Q C 0.996 176.860 176.000 -0.226 0.000 0.988 8 Q CA 1.805 57.481 55.803 -0.211 0.000 0.878 8 Q CB 0.182 28.869 28.738 -0.086 0.000 0.909 8 Q HN 0.616 8.886 8.270 -0.000 0.000 0.424 9 E N 0.250 120.283 120.200 -0.278 0.000 2.338 9 E HA -0.148 4.229 4.350 0.045 0.000 0.197 9 E C 0.989 177.471 176.600 -0.196 0.000 1.007 9 E CA 0.828 57.113 56.400 -0.191 0.000 0.849 9 E CB 0.097 29.692 29.700 -0.174 0.000 0.774 9 E HN 0.501 8.861 8.360 -0.000 0.000 0.506 10 D N -0.162 120.018 120.400 -0.367 0.000 2.333 10 D HA -0.046 4.621 4.640 0.045 0.000 0.208 10 D C 1.522 177.800 176.300 -0.037 0.000 0.984 10 D CA -0.019 53.801 54.000 -0.299 0.000 0.873 10 D CB -0.334 40.125 40.800 -0.569 0.000 0.935 10 D HN 0.086 8.456 8.370 -0.000 0.000 0.521 11 F N 2.239 122.148 119.950 -0.069 0.000 2.048 11 F HA -0.332 4.224 4.527 0.047 0.000 0.296 11 F C 2.141 177.931 175.800 -0.017 0.000 1.109 11 F CA 1.994 60.071 58.000 0.128 0.000 1.214 11 F CB 0.071 39.133 39.000 0.104 0.000 0.963 11 F HN -0.131 8.169 8.300 -0.000 0.000 0.491 12 E N -0.092 120.235 120.200 0.211 0.000 2.058 12 E HA -0.224 4.153 4.350 0.045 0.000 0.194 12 E C 2.224 178.796 176.600 -0.046 0.000 0.997 12 E CA 1.694 58.140 56.400 0.076 0.000 0.801 12 E CB -0.325 29.419 29.700 0.074 0.000 0.746 12 E HN 0.487 8.847 8.360 -0.000 0.000 0.450 13 E N 0.039 120.201 120.200 -0.064 0.000 2.110 13 E HA -0.149 4.227 4.350 0.045 0.000 0.193 13 E C 2.111 178.602 176.600 -0.181 0.000 0.988 13 E CA 0.912 57.253 56.400 -0.098 0.000 0.804 13 E CB 0.113 29.757 29.700 -0.093 0.000 0.745 13 E HN 0.115 8.475 8.360 -0.000 0.000 0.458 14 V N 1.492 121.240 119.914 -0.276 0.000 2.270 14 V HA -0.251 3.896 4.120 0.045 0.000 0.245 14 V C 2.305 177.869 176.094 -0.883 0.000 1.043 14 V CA 1.480 63.438 62.300 -0.570 0.000 1.014 14 V CB -0.386 31.090 31.823 -0.579 0.000 0.645 14 V HN 0.234 8.424 8.190 -0.000 0.000 0.447 15 I N -0.000 120.138 120.570 -0.719 0.000 2.163 15 I HA -0.271 3.926 4.170 0.045 0.000 0.243 15 I C 2.533 178.548 176.117 -0.170 0.000 1.085 15 I CA 1.946 62.983 61.300 -0.439 0.000 1.347 15 I CB -1.114 36.723 38.000 -0.272 0.000 1.044 15 I HN 0.284 8.494 8.210 -0.000 0.000 0.408 16 T N 1.785 116.258 114.554 -0.135 0.000 2.685 16 T HA -0.191 4.186 4.350 0.045 0.000 0.268 16 T C 1.950 176.634 174.700 -0.027 0.000 1.034 16 T CA 1.403 63.473 62.100 -0.051 0.000 1.149 16 T CB -0.294 68.555 68.868 -0.030 0.000 0.860 16 T HN 0.252 8.492 8.240 -0.000 0.000 0.449 17 L N -0.448 120.729 121.223 -0.077 0.000 2.056 17 L HA -0.045 4.322 4.340 0.045 0.000 0.207 17 L C 2.101 179.051 176.870 0.134 0.000 1.078 17 L CA 1.799 56.638 54.840 -0.002 0.000 0.749 17 L CB -1.095 40.938 42.059 -0.044 0.000 0.901 17 L HN 0.390 8.620 8.230 -0.000 0.000 0.433 18 W N 1.274 122.579 121.300 0.008 0.000 2.358 18 W HA -0.149 4.533 4.660 0.036 0.000 0.303 18 W C 2.500 179.022 176.519 0.006 0.000 1.208 18 W CA 0.862 58.226 57.345 0.031 0.000 1.274 18 W CB -1.005 28.479 29.460 0.040 0.000 1.138 18 W HN 0.346 8.526 8.180 -0.000 0.000 0.515 19 E N 0.182 120.515 120.200 0.220 0.000 2.019 19 E HA -0.285 4.092 4.350 0.045 0.000 0.208 19 E C 2.089 178.727 176.600 0.063 0.000 1.030 19 E CA 1.663 58.125 56.400 0.103 0.000 0.856 19 E CB -0.823 28.911 29.700 0.057 0.000 0.781 19 E HN 0.109 8.469 8.360 -0.000 0.000 0.471 20 R N 0.146 120.663 120.500 0.029 0.000 2.196 20 R HA -0.223 4.143 4.340 0.045 0.000 0.259 20 R C 2.129 178.417 176.300 -0.020 0.000 1.154 20 R CA 2.069 58.149 56.100 -0.034 0.000 0.976 20 R CB -0.434 29.791 30.300 -0.125 0.000 0.888 20 R HN 0.299 8.569 8.270 -0.000 0.000 0.453 21 C N 0.238 119.564 119.300 0.042 0.000 2.573 21 C HA 0.087 4.574 4.460 0.045 0.000 0.273 21 C C 0.286 175.299 174.990 0.038 0.000 1.346 21 C CA -0.090 58.961 59.018 0.055 0.000 1.702 21 C CB -1.151 26.665 27.740 0.128 0.000 1.751 21 C HN 0.645 8.875 8.230 -0.000 0.000 0.583 22 D N -0.570 119.847 120.400 0.029 0.000 2.723 22 D HA -0.177 4.490 4.640 0.045 0.000 0.236 22 D C 0.558 176.843 176.300 -0.025 0.000 1.138 22 D CA 0.522 54.522 54.000 0.000 0.000 0.676 22 D CB -1.128 39.667 40.800 -0.009 0.000 1.069 22 D HN 0.492 8.862 8.370 -0.000 0.000 0.430 23 L N -0.689 120.530 121.223 -0.006 0.000 2.554 23 L HA 0.233 4.600 4.340 0.045 0.000 0.225 23 L C 1.074 177.859 176.870 -0.141 0.000 1.104 23 L CA -0.142 54.642 54.840 -0.094 0.000 0.866 23 L CB 0.088 42.086 42.059 -0.103 0.000 1.047 23 L HN 0.146 8.376 8.230 -0.000 0.000 0.468 24 L N 1.106 122.291 121.223 -0.063 0.000 2.380 24 L HA 0.288 4.655 4.340 0.045 0.000 0.273 24 L C -0.100 176.603 176.870 -0.279 0.000 1.138 24 L CA -0.164 54.613 54.840 -0.106 0.000 0.832 24 L CB 0.478 42.526 42.059 -0.018 0.000 1.124 24 L HN 0.082 8.312 8.230 -0.000 0.000 0.454 25 R N 2.641 122.858 120.500 -0.471 0.000 2.673 25 R HA 0.321 4.688 4.340 0.045 0.000 0.281 25 R C -2.002 173.751 176.300 -0.912 0.000 0.991 25 R CA -2.183 53.356 56.100 -0.934 0.000 0.896 25 R CB 1.521 30.965 30.300 -1.426 0.000 1.201 25 R HN 0.200 8.470 8.270 -0.000 0.000 0.457 26 P HA -0.094 4.326 4.420 -0.000 0.000 0.219 26 P C 0.533 177.726 177.300 -0.179 0.000 1.146 26 P CA 1.097 64.002 63.100 -0.325 0.000 0.808 26 P CB 0.053 31.708 31.700 -0.075 0.000 0.779 27 W N -1.174 120.113 121.300 -0.023 0.000 3.353 27 W HA 0.282 4.969 4.660 0.045 0.000 0.304 27 W C -0.606 175.890 176.519 -0.038 0.000 1.273 27 W CA -0.456 56.871 57.345 -0.030 0.000 1.773 27 W CB -1.521 27.914 29.460 -0.042 0.000 1.095 27 W HN -0.163 8.017 8.180 -0.000 0.000 0.676 28 N N 2.034 120.612 118.700 -0.205 0.000 2.617 28 N HA -0.015 4.752 4.740 0.045 0.000 0.263 28 N C -1.432 174.043 175.510 -0.058 0.000 1.074 28 N CA -0.504 52.490 53.050 -0.093 0.000 0.841 28 N CB 0.846 39.233 38.487 -0.168 0.000 1.221 28 N HN -0.069 8.311 8.380 -0.000 0.000 0.529 29 D N 3.114 123.515 120.400 0.002 0.000 2.343 29 D HA 0.088 4.754 4.640 0.045 0.000 0.255 29 D C -1.587 174.747 176.300 0.057 0.000 1.187 29 D CA -1.914 52.100 54.000 0.025 0.000 0.875 29 D CB 1.405 42.229 40.800 0.040 0.000 1.136 29 D HN 0.306 8.676 8.370 -0.000 0.000 0.469 30 P HA 0.037 4.457 4.420 -0.000 0.000 0.235 30 P C 0.252 177.574 177.300 0.037 0.000 1.177 30 P CA 0.261 63.438 63.100 0.129 0.000 0.785 30 P CB 0.719 32.578 31.700 0.265 0.000 0.885 34 I N 1.851 122.416 120.570 -0.008 0.000 2.315 34 I HA -0.143 4.053 4.170 0.045 0.000 0.248 34 I C 2.122 178.355 176.117 0.194 0.000 1.117 34 I CA 1.110 62.414 61.300 0.007 0.000 1.404 34 I CB 0.085 37.942 38.000 -0.239 0.000 1.071 34 I HN -0.049 8.161 8.210 -0.000 0.000 0.419 35 E N 0.798 121.155 120.200 0.261 0.000 2.152 35 E HA -0.147 4.230 4.350 0.045 0.000 0.192 35 E C 2.302 178.999 176.600 0.162 0.000 0.983 35 E CA 0.901 57.452 56.400 0.251 0.000 0.818 35 E CB -0.110 29.723 29.700 0.223 0.000 0.758 35 E HN 0.489 8.849 8.360 -0.000 0.000 0.467 36 R N 0.804 121.372 120.500 0.114 0.000 2.075 36 R HA -0.051 4.316 4.340 0.045 0.000 0.232 36 R C 1.456 177.821 176.300 0.108 0.000 1.126 36 R CA 0.703 56.853 56.100 0.084 0.000 0.963 36 R CB -0.071 30.246 30.300 0.029 0.000 0.858 36 R HN -0.140 8.130 8.270 -0.000 0.000 0.435 40 H N -0.085 119.034 119.070 0.082 0.000 2.344 40 H HA 0.346 4.929 4.556 0.044 0.000 0.307 40 H C -0.845 174.532 175.328 0.083 0.000 1.057 40 H CA 1.967 58.058 56.048 0.072 0.000 1.373 40 H CB 0.485 30.287 29.762 0.065 0.000 1.421 40 H HN 0.197 8.477 8.280 -0.000 0.000 0.532 41 D N -0.955 119.519 120.400 0.122 0.000 2.141 41 D HA -0.060 4.606 4.640 0.045 0.000 0.146 41 D C 0.298 176.731 176.300 0.222 0.000 1.035 41 D CA 0.475 54.532 54.000 0.096 0.000 0.976 41 D CB -0.183 40.614 40.800 -0.005 0.000 3.523 41 D HN 0.156 8.526 8.370 -0.000 0.000 0.515 42 V N 1.947 121.997 119.914 0.225 0.000 3.623 42 V HA 0.113 4.260 4.120 0.045 0.000 0.271 42 V C 1.884 178.147 176.094 0.283 0.000 1.248 42 V CA 1.400 63.886 62.300 0.308 0.000 1.156 42 V CB -0.343 31.687 31.823 0.345 0.000 0.870 42 V HN 0.542 8.732 8.190 -0.000 0.000 0.453 43 S N 0.949 116.774 115.700 0.208 0.000 2.447 43 S HA 0.031 4.527 4.470 0.045 0.000 0.233 43 S C 1.547 176.256 174.600 0.182 0.000 1.006 43 S CA 1.463 59.764 58.200 0.168 0.000 0.957 43 S CB -0.622 62.653 63.200 0.126 0.000 0.773 43 S HN 0.633 8.943 8.310 -0.000 0.000 0.507 44 L N 0.320 121.676 121.223 0.221 0.000 2.728 44 L HA 0.447 4.814 4.340 0.045 0.000 0.238 44 L C 0.131 177.176 176.870 0.292 0.000 1.143 44 L CA -0.348 54.622 54.840 0.215 0.000 0.937 44 L CB 0.099 42.269 42.059 0.186 0.000 1.225 44 L HN 0.257 8.487 8.230 -0.000 0.000 0.507 45 F N 2.948 122.981 119.950 0.138 0.000 2.390 45 F HA 0.484 5.034 4.527 0.040 0.000 0.361 45 F C -0.443 175.454 175.800 0.162 0.000 1.124 45 F CA -1.331 56.749 58.000 0.132 0.000 1.149 45 F CB 0.264 39.310 39.000 0.077 0.000 1.160 45 F HN -0.201 8.099 8.300 -0.000 0.000 0.501 46 L N 7.130 128.652 121.223 0.497 0.000 2.346 46 L HA 0.646 5.013 4.340 0.045 0.000 0.276 46 L C -0.652 176.328 176.870 0.183 0.000 1.006 46 L CA -1.308 53.672 54.840 0.234 0.000 0.817 46 L CB 1.983 44.156 42.059 0.191 0.000 1.272 46 L HN 0.411 8.641 8.230 -0.000 0.000 0.421 47 V N -0.177 119.778 119.914 0.069 0.000 2.604 47 V HA 0.889 5.036 4.120 0.045 0.000 0.305 47 V C 0.017 176.123 176.094 0.019 0.000 1.043 47 V CA -0.664 61.661 62.300 0.041 0.000 0.888 47 V CB 1.551 33.355 31.823 -0.031 0.000 0.995 47 V HN 0.816 9.006 8.190 -0.000 0.000 0.429 48 A N 3.377 126.207 122.820 0.016 0.000 2.331 48 A HA 0.703 5.050 4.320 0.045 0.000 0.283 48 A C -0.023 177.520 177.584 -0.068 0.000 1.142 48 A CA -0.396 51.633 52.037 -0.015 0.000 0.812 48 A CB 0.591 19.587 19.000 -0.006 0.000 1.074 48 A HN 1.033 9.183 8.150 -0.000 0.000 0.497 49 E N 1.951 122.107 120.200 -0.073 0.000 2.224 49 E HA 0.553 4.929 4.350 0.045 0.000 0.265 49 E C -1.808 174.735 176.600 -0.095 0.000 0.878 49 E CA -0.454 55.887 56.400 -0.099 0.000 0.759 49 E CB 1.794 31.447 29.700 -0.078 0.000 1.164 49 E HN 0.399 8.759 8.360 -0.000 0.000 0.414 50 V N 4.624 124.457 119.914 -0.134 0.000 2.483 50 V HA 0.224 4.371 4.120 0.045 0.000 0.297 50 V C -0.148 175.908 176.094 -0.064 0.000 1.027 50 V CA -0.813 61.437 62.300 -0.084 0.000 0.855 50 V CB 1.245 33.014 31.823 -0.090 0.000 0.995 50 V HN 0.958 9.148 8.190 -0.000 0.000 0.424 51 N N 3.899 122.583 118.700 -0.028 0.000 2.705 51 N HA -0.223 4.544 4.740 0.045 0.000 0.255 51 N C 1.157 176.646 175.510 -0.037 0.000 1.008 51 N CA 0.745 53.783 53.050 -0.019 0.000 0.742 51 N CB -0.719 37.770 38.487 0.004 0.000 0.906 51 N HN 1.446 9.826 8.380 -0.000 0.000 0.541 52 G N -0.549 108.221 108.800 -0.050 0.000 2.196 52 G HA2 -0.394 3.593 3.960 0.045 0.000 0.268 52 G HA3 -0.394 3.593 3.960 0.045 0.000 0.268 52 G C -0.105 174.748 174.900 -0.079 0.000 0.975 52 G CA 0.849 45.912 45.100 -0.061 0.000 0.648 52 G HN 0.693 8.983 8.290 -0.000 0.000 0.538 53 E N 0.056 120.198 120.200 -0.097 0.000 2.179 53 E HA 0.532 4.909 4.350 0.045 0.000 0.275 53 E C 0.122 176.621 176.600 -0.169 0.000 0.945 53 E CA -0.847 55.479 56.400 -0.123 0.000 0.792 53 E CB 1.544 31.169 29.700 -0.125 0.000 1.125 53 E HN 0.071 8.431 8.360 -0.000 0.000 0.397 54 V N 4.976 124.800 119.914 -0.148 0.000 2.508 54 V HA 0.054 4.201 4.120 0.045 0.000 0.281 54 V C 0.685 176.673 176.094 -0.177 0.000 1.041 54 V CA 0.014 62.226 62.300 -0.146 0.000 1.016 54 V CB 1.272 33.023 31.823 -0.120 0.000 0.984 54 V HN 0.718 8.908 8.190 -0.000 0.000 0.478 55 V N 3.183 122.979 119.914 -0.197 0.000 3.408 55 V HA 0.534 4.681 4.120 0.045 0.000 0.263 55 V C 0.675 176.720 176.094 -0.082 0.000 1.503 55 V CA 0.820 62.943 62.300 -0.295 0.000 1.046 55 V CB 0.817 32.279 31.823 -0.601 0.000 0.851 55 V HN 0.965 9.155 8.190 -0.000 0.000 0.435 56 G N 0.195 108.989 108.800 -0.011 0.000 2.702 56 G HA2 0.557 4.544 3.960 0.045 0.000 0.296 56 G HA3 0.557 4.544 3.960 0.045 0.000 0.296 56 G C -0.879 174.100 174.900 0.131 0.000 1.463 56 G CA 0.311 45.461 45.100 0.083 0.000 0.890 56 G HN 0.112 8.402 8.290 -0.000 0.000 0.534 57 T N -2.027 112.669 114.554 0.236 0.000 2.906 57 T HA 0.857 5.234 4.350 0.045 0.000 0.295 57 T C -0.864 174.038 174.700 0.337 0.000 1.075 57 T CA -0.865 61.441 62.100 0.344 0.000 1.005 57 T CB 2.012 71.229 68.868 0.582 0.000 1.136 57 T HN 1.621 9.861 8.240 -0.000 0.000 0.498 61 G N -1.518 107.348 108.800 0.111 0.000 2.646 61 G HA2 0.710 4.697 3.960 0.045 0.000 0.291 61 G HA3 0.710 4.697 3.960 0.045 0.000 0.291 61 G C -2.443 172.608 174.900 0.251 0.000 1.445 61 G CA -0.604 44.604 45.100 0.180 0.000 0.814 61 G HN 1.508 9.798 8.290 -0.000 0.000 0.495 62 Y N 0.865 121.230 120.300 0.108 0.000 2.519 62 Y HA 0.482 5.059 4.550 0.046 0.000 0.336 62 Y C -1.046 174.930 175.900 0.125 0.000 1.089 62 Y CA -1.636 56.520 58.100 0.094 0.000 1.025 62 Y CB 2.475 40.985 38.460 0.084 0.000 1.318 62 Y HN 0.643 8.923 8.280 -0.000 0.000 0.452 63 D N 1.275 121.535 120.400 -0.233 0.000 2.540 63 D HA 0.332 4.999 4.640 0.045 0.000 0.229 63 D C 1.297 177.360 176.300 -0.395 0.000 1.250 63 D CA 0.382 54.255 54.000 -0.212 0.000 0.817 63 D CB 0.430 41.214 40.800 -0.027 0.000 1.060 63 D HN 1.058 9.428 8.370 -0.000 0.000 0.508 64 G N -0.120 108.060 108.800 -1.032 0.000 2.175 64 G HA2 -0.357 3.630 3.960 0.045 0.000 0.244 64 G HA3 -0.357 3.630 3.960 0.045 0.000 0.244 64 G C 0.681 175.498 174.900 -0.139 0.000 0.982 64 G CA 0.641 45.354 45.100 -0.645 0.000 0.641 64 G HN 0.560 8.850 8.290 -0.000 0.000 0.527 65 H N -0.948 118.044 119.070 -0.130 0.000 2.006 65 H HA 0.469 5.053 4.556 0.046 0.000 0.189 65 H C 1.017 176.480 175.328 0.225 0.000 0.887 65 H CA 0.867 56.969 56.048 0.090 0.000 0.958 65 H CB 0.634 30.412 29.762 0.026 0.000 1.163 65 H HN 0.215 8.495 8.280 -0.000 0.000 0.364 66 R N 0.240 120.871 120.500 0.218 0.000 2.807 66 R HA 0.565 4.931 4.340 0.045 0.000 0.276 66 R C -0.137 176.332 176.300 0.283 0.000 0.979 66 R CA -0.404 55.777 56.100 0.134 0.000 0.928 66 R CB 1.524 31.858 30.300 0.057 0.000 1.191 66 R HN 0.414 8.684 8.270 -0.000 0.000 0.471 67 G N 0.140 109.024 108.800 0.140 0.000 2.504 67 G HA2 0.487 4.474 3.960 0.045 0.000 0.288 67 G HA3 0.487 4.474 3.960 0.045 0.000 0.288 67 G C -0.605 174.311 174.900 0.026 0.000 1.182 67 G CA -0.184 44.978 45.100 0.103 0.000 0.894 67 G HN 0.571 8.861 8.290 -0.000 0.000 0.521 68 S N -1.565 114.121 115.700 -0.023 0.000 2.638 68 S HA 0.854 5.351 4.470 0.045 0.000 0.274 68 S C -0.740 173.671 174.600 -0.315 0.000 1.157 68 S CA -0.345 57.734 58.200 -0.201 0.000 0.826 68 S CB 1.944 65.027 63.200 -0.194 0.000 1.139 68 S HN 1.988 10.298 8.310 -0.000 0.000 0.474 69 A N 0.839 123.295 122.820 -0.607 0.000 2.459 69 A HA 0.797 5.144 4.320 0.045 0.000 0.296 69 A C -1.932 175.183 177.584 -0.782 0.000 1.039 69 A CA -0.666 51.084 52.037 -0.478 0.000 0.698 69 A CB 0.754 19.649 19.000 -0.176 0.000 1.261 69 A HN 0.773 8.923 8.150 -0.000 0.000 0.405 70 Y N -0.787 119.482 120.300 -0.052 0.000 2.665 70 Y HA 0.559 5.137 4.550 0.046 0.000 0.336 70 Y C 0.015 175.868 175.900 -0.078 0.000 1.085 70 Y CA -1.183 56.834 58.100 -0.138 0.000 1.096 70 Y CB 0.651 38.999 38.460 -0.187 0.000 1.301 70 Y HN 0.688 8.968 8.280 -0.000 0.000 0.493 71 Y N -0.414 119.810 120.300 -0.125 0.000 3.108 71 Y HA -0.203 4.372 4.550 0.041 0.000 0.208 71 Y C -0.113 175.747 175.900 -0.067 0.000 1.245 71 Y CA -0.292 57.608 58.100 -0.333 0.000 1.171 71 Y CB -1.331 36.732 38.460 -0.662 0.000 1.331 71 Y HN 0.379 8.659 8.280 -0.000 0.000 0.534 72 L N 1.146 122.418 121.223 0.080 0.000 2.369 72 L HA 0.602 4.969 4.340 0.045 0.000 0.279 72 L C 0.710 177.650 176.870 0.115 0.000 1.108 72 L CA 0.647 55.555 54.840 0.114 0.000 0.852 72 L CB 0.486 42.586 42.059 0.068 0.000 1.169 72 L HN 0.271 8.501 8.230 -0.000 0.000 0.452 73 G N 4.105 113.017 108.800 0.187 0.000 2.719 73 G HA2 0.637 4.624 3.960 0.045 0.000 0.298 73 G HA3 0.637 4.624 3.960 0.045 0.000 0.298 73 G C -2.048 172.958 174.900 0.176 0.000 1.411 73 G CA -0.492 44.729 45.100 0.201 0.000 0.991 73 G HN 0.473 8.763 8.290 -0.000 0.000 0.509 74 V N 2.728 122.729 119.914 0.145 0.000 2.623 74 V HA 0.318 4.465 4.120 0.045 0.000 0.304 74 V C -0.145 176.064 176.094 0.193 0.000 1.054 74 V CA -1.095 61.297 62.300 0.153 0.000 0.882 74 V CB 1.549 33.447 31.823 0.126 0.000 1.002 74 V HN 0.915 9.105 8.190 -0.000 0.000 0.424 75 H N 7.375 126.520 119.070 0.124 0.000 3.140 75 H HA 0.011 4.589 4.556 0.037 0.000 0.316 75 H C -1.795 173.668 175.328 0.225 0.000 0.986 75 H CA -0.661 55.493 56.048 0.177 0.000 1.397 75 H CB 1.707 31.589 29.762 0.199 0.000 1.377 75 H HN 0.343 8.623 8.280 -0.000 0.000 0.585 76 P HA -0.167 4.253 4.420 -0.000 0.000 0.217 76 P C 0.992 178.445 177.300 0.255 0.000 1.151 76 P CA 1.634 64.825 63.100 0.151 0.000 0.849 76 P CB 0.195 31.901 31.700 0.010 0.000 0.787 77 E N -2.230 118.266 120.200 0.493 0.000 2.338 77 E HA -0.078 4.299 4.350 0.045 0.000 0.197 77 E C 0.713 177.211 176.600 -0.170 0.000 1.007 77 E CA 0.648 57.117 56.400 0.115 0.000 0.849 77 E CB -0.345 29.344 29.700 -0.018 0.000 0.774 77 E HN 0.364 8.724 8.360 -0.000 0.000 0.506 78 F N -0.139 119.892 119.950 0.135 0.000 2.654 78 F HA 0.221 4.752 4.527 0.006 0.000 0.303 78 F C 0.739 176.575 175.800 0.060 0.000 1.099 78 F CA -0.518 57.518 58.000 0.060 0.000 1.270 78 F CB 0.612 39.633 39.000 0.035 0.000 1.024 78 F HN -0.299 8.001 8.300 -0.000 0.000 0.548 79 R N 0.503 121.110 120.500 0.179 0.000 2.234 79 R HA 0.507 4.874 4.340 0.045 0.000 0.324 79 R C 0.825 177.164 176.300 0.064 0.000 1.054 79 R CA 0.742 56.911 56.100 0.115 0.000 0.912 79 R CB 0.365 30.719 30.300 0.091 0.000 1.030 79 R HN 0.382 8.652 8.270 -0.000 0.000 0.455 80 G N 3.770 112.603 108.800 0.055 0.000 2.273 80 G HA2 -0.161 3.826 3.960 0.045 0.000 0.162 80 G HA3 -0.161 3.826 3.960 0.045 0.000 0.162 80 G C 0.506 175.427 174.900 0.035 0.000 1.006 80 G CA -0.471 44.648 45.100 0.032 0.000 0.704 80 G HN 0.616 8.906 8.290 -0.000 0.000 0.487 81 R N 0.576 121.110 120.500 0.057 0.000 2.427 81 R HA 0.413 4.780 4.340 0.045 0.000 0.262 81 R C 1.705 178.036 176.300 0.052 0.000 0.943 81 R CA 0.399 56.535 56.100 0.059 0.000 1.081 81 R CB 0.447 30.804 30.300 0.094 0.000 1.166 81 R HN 1.114 9.384 8.270 -0.000 0.000 0.534 82 G N 1.687 110.511 108.800 0.041 0.000 2.179 82 G HA2 -0.286 3.701 3.960 0.045 0.000 0.257 82 G HA3 -0.286 3.701 3.960 0.045 0.000 0.257 82 G C 0.730 175.652 174.900 0.036 0.000 1.010 82 G CA 0.280 45.398 45.100 0.030 0.000 0.736 82 G HN 0.348 8.638 8.290 -0.000 0.000 0.513 83 I N 0.257 120.857 120.570 0.051 0.000 2.252 83 I HA -0.076 4.120 4.170 0.045 0.000 0.245 83 I C 3.058 179.200 176.117 0.043 0.000 1.102 83 I CA 1.690 63.021 61.300 0.052 0.000 1.385 83 I CB -0.359 37.683 38.000 0.069 0.000 1.064 83 I HN 0.343 8.553 8.210 -0.000 0.000 0.414 84 A N 0.852 123.690 122.820 0.030 0.000 1.877 84 A HA -0.218 4.129 4.320 0.045 0.000 0.216 84 A C 2.091 179.674 177.584 -0.001 0.000 1.186 84 A CA 1.943 53.985 52.037 0.008 0.000 0.620 84 A CB -0.703 18.275 19.000 -0.036 0.000 0.822 84 A HN 0.381 8.531 8.150 -0.000 0.000 0.443 85 N N 0.540 119.236 118.700 -0.007 0.000 2.061 85 N HA -0.154 4.613 4.740 0.045 0.000 0.193 85 N C 1.854 177.385 175.510 0.035 0.000 1.030 85 N CA 1.813 54.867 53.050 0.007 0.000 0.856 85 N CB -0.613 37.879 38.487 0.009 0.000 1.023 85 N HN 0.473 8.853 8.380 -0.000 0.000 0.424 86 A N 0.776 123.618 122.820 0.036 0.000 1.930 86 A HA -0.034 4.312 4.320 0.045 0.000 0.217 86 A C 2.410 180.026 177.584 0.053 0.000 1.175 86 A CA 0.845 52.907 52.037 0.042 0.000 0.627 86 A CB -0.696 18.327 19.000 0.037 0.000 0.815 86 A HN 0.224 8.374 8.150 -0.000 0.000 0.443 87 L N -0.577 120.681 121.223 0.059 0.000 1.989 87 L HA -0.196 4.171 4.340 0.045 0.000 0.211 87 L C 2.450 179.372 176.870 0.087 0.000 1.071 87 L CA 0.901 55.788 54.840 0.078 0.000 0.749 87 L CB -0.486 41.628 42.059 0.092 0.000 0.890 87 L HN 0.286 8.516 8.230 -0.000 0.000 0.431 88 L N -0.286 120.989 121.223 0.087 0.000 2.046 88 L HA -0.205 4.162 4.340 0.045 0.000 0.208 88 L C 2.377 179.315 176.870 0.114 0.000 1.077 88 L CA 1.592 56.504 54.840 0.119 0.000 0.747 88 L CB -1.806 40.345 42.059 0.154 0.000 0.896 88 L HN 0.394 8.624 8.230 -0.000 0.000 0.432 89 N N 0.642 119.397 118.700 0.090 0.000 2.069 89 N HA -0.240 4.527 4.740 0.045 0.000 0.191 89 N C 1.995 177.539 175.510 0.057 0.000 1.031 89 N CA 1.347 54.440 53.050 0.072 0.000 0.852 89 N CB -0.024 38.496 38.487 0.056 0.000 1.018 89 N HN 0.069 8.449 8.380 -0.000 0.000 0.423 90 R N 0.378 120.912 120.500 0.057 0.000 2.073 90 R HA -0.012 4.355 4.340 0.045 0.000 0.234 90 R C 2.167 178.500 176.300 0.055 0.000 1.134 90 R CA 0.936 57.067 56.100 0.052 0.000 0.952 90 R CB -1.145 29.189 30.300 0.055 0.000 0.850 90 R HN 0.336 8.606 8.270 -0.000 0.000 0.433 91 L N 1.102 122.368 121.223 0.071 0.000 2.012 91 L HA -0.153 4.214 4.340 0.045 0.000 0.210 91 L C 1.718 178.611 176.870 0.039 0.000 1.073 91 L CA 2.008 56.889 54.840 0.069 0.000 0.748 91 L CB -0.556 41.556 42.059 0.088 0.000 0.891 91 L HN 0.310 8.540 8.230 -0.000 0.000 0.431 92 E N -0.775 119.452 120.200 0.044 0.000 2.110 92 E HA -0.237 4.140 4.350 0.045 0.000 0.193 92 E C 2.145 178.738 176.600 -0.013 0.000 0.988 92 E CA 1.335 57.742 56.400 0.011 0.000 0.804 92 E CB -0.082 29.633 29.700 0.025 0.000 0.745 92 E HN 0.489 8.849 8.360 -0.000 0.000 0.458 93 K N 0.812 121.214 120.400 0.004 0.000 2.057 93 K HA -0.118 4.228 4.320 0.045 0.000 0.206 93 K C 2.073 178.666 176.600 -0.010 0.000 1.050 93 K CA 0.942 57.227 56.287 -0.003 0.000 0.935 93 K CB -0.059 32.446 32.500 0.009 0.000 0.715 93 K HN 0.002 8.252 8.250 -0.000 0.000 0.439 94 K N 0.946 121.347 120.400 0.002 0.000 2.063 94 K HA -0.118 4.228 4.320 0.045 0.000 0.208 94 K C 2.194 178.770 176.600 -0.039 0.000 1.048 94 K CA 1.136 57.424 56.287 0.002 0.000 0.928 94 K CB -0.150 32.369 32.500 0.032 0.000 0.713 94 K HN 0.060 8.310 8.250 -0.000 0.000 0.442 95 L N 0.708 121.886 121.223 -0.075 0.000 1.994 95 L HA -0.197 4.170 4.340 0.045 0.000 0.208 95 L C 2.349 179.097 176.870 -0.204 0.000 1.071 95 L CA 1.227 55.955 54.840 -0.186 0.000 0.745 95 L CB -0.425 41.522 42.059 -0.187 0.000 0.892 95 L HN 0.161 8.391 8.230 -0.000 0.000 0.431 96 I N 0.033 120.525 120.570 -0.129 0.000 2.151 96 I HA -0.364 3.833 4.170 0.045 0.000 0.243 96 I C 2.795 178.871 176.117 -0.068 0.000 1.080 96 I CA 1.340 62.582 61.300 -0.096 0.000 1.339 96 I CB -0.582 37.381 38.000 -0.063 0.000 1.039 96 I HN 0.256 8.466 8.210 -0.000 0.000 0.409 97 A N 1.419 124.210 122.820 -0.047 0.000 1.986 97 A HA -0.234 4.113 4.320 0.045 0.000 0.220 97 A C 2.192 179.765 177.584 -0.017 0.000 1.171 97 A CA 2.128 54.152 52.037 -0.022 0.000 0.640 97 A CB -0.685 18.312 19.000 -0.005 0.000 0.811 97 A HN 0.650 8.800 8.150 -0.000 0.000 0.451 98 R N -1.948 118.527 120.500 -0.042 0.000 2.468 98 R HA 0.405 4.772 4.340 0.045 0.000 0.280 98 R C 0.947 177.246 176.300 -0.001 0.000 0.963 98 R CA 0.664 56.764 56.100 -0.000 0.000 1.083 98 R CB -0.458 29.871 30.300 0.047 0.000 1.200 98 R HN 0.786 9.056 8.270 -0.000 0.000 0.541 99 G N 0.818 109.586 108.800 -0.053 0.000 2.141 99 G HA2 -0.314 3.673 3.960 0.045 0.000 0.242 99 G HA3 -0.314 3.673 3.960 0.045 0.000 0.242 99 G C 0.116 174.963 174.900 -0.090 0.000 0.982 99 G CA -0.016 45.068 45.100 -0.027 0.000 0.662 99 G HN 0.488 8.778 8.290 -0.000 0.000 0.527 100 C N 2.559 121.655 119.300 -0.340 0.000 2.651 100 C HA 0.531 5.018 4.460 0.045 0.000 0.410 100 C C 0.612 175.474 174.990 -0.213 0.000 1.372 100 C CA -0.647 58.064 59.018 -0.511 0.000 1.707 100 C CB 0.418 27.593 27.740 -0.942 0.000 2.501 100 C HN 0.420 8.650 8.230 -0.000 0.000 0.598 101 P HA 0.067 4.487 4.420 -0.000 0.000 0.230 101 P C -0.210 177.022 177.300 -0.114 0.000 1.168 101 P CA 1.033 64.078 63.100 -0.092 0.000 0.793 101 P CB 0.183 31.843 31.700 -0.065 0.000 0.851 102 K N -0.413 119.911 120.400 -0.126 0.000 2.569 102 K HA 0.414 4.761 4.320 0.045 0.000 0.259 102 K C -1.834 174.702 176.600 -0.106 0.000 0.932 102 K CA -0.812 55.399 56.287 -0.127 0.000 0.833 102 K CB 2.250 34.673 32.500 -0.129 0.000 1.340 102 K HN -0.113 8.137 8.250 -0.000 0.000 0.429 103 I N 3.141 123.644 120.570 -0.113 0.000 2.377 103 I HA 0.295 4.492 4.170 0.045 0.000 0.293 103 I C -1.054 175.041 176.117 -0.036 0.000 0.987 103 I CA -0.416 60.848 61.300 -0.059 0.000 1.185 103 I CB 1.430 39.415 38.000 -0.024 0.000 1.341 103 I HN 0.601 8.811 8.210 -0.000 0.000 0.455 104 Q N 7.599 127.381 119.800 -0.030 0.000 2.333 104 Q HA 0.641 5.008 4.340 0.045 0.000 0.267 104 Q C -1.341 174.598 176.000 -0.101 0.000 1.012 104 Q CA -0.628 55.151 55.803 -0.041 0.000 0.824 104 Q CB 3.063 31.781 28.738 -0.033 0.000 1.290 104 Q HN 0.595 8.865 8.270 -0.000 0.000 0.449 105 I N 1.863 122.339 120.570 -0.157 0.000 2.686 105 I HA 0.348 4.545 4.170 0.045 0.000 0.295 105 I C -0.961 175.005 176.117 -0.252 0.000 1.114 105 I CA -1.018 60.107 61.300 -0.291 0.000 1.038 105 I CB 2.248 39.913 38.000 -0.559 0.000 1.238 105 I HN 0.491 8.701 8.210 -0.000 0.000 0.420 106 N N 4.696 123.282 118.700 -0.190 0.000 2.400 106 N HA 0.552 5.318 4.740 0.045 0.000 0.288 106 N C -1.121 174.317 175.510 -0.121 0.000 1.024 106 N CA -0.357 52.615 53.050 -0.129 0.000 0.894 106 N CB 2.524 40.975 38.487 -0.061 0.000 1.173 106 N HN 0.150 8.530 8.380 -0.000 0.000 0.487 107 V N 3.216 123.065 119.914 -0.109 0.000 2.531 107 V HA 0.391 4.538 4.120 0.045 0.000 0.301 107 V C -2.084 173.986 176.094 -0.039 0.000 1.034 107 V CA -1.696 60.568 62.300 -0.060 0.000 0.865 107 V CB 1.864 33.661 31.823 -0.044 0.000 0.995 107 V HN 0.518 8.708 8.190 -0.000 0.000 0.424 108 P HA 0.020 4.440 4.420 -0.000 0.000 0.261 108 P C 0.937 178.232 177.300 -0.008 0.000 1.173 108 P CA 0.135 63.228 63.100 -0.011 0.000 0.760 108 P CB 0.439 32.138 31.700 -0.002 0.000 0.783 109 E N 1.703 121.899 120.200 -0.007 0.000 2.409 109 E HA -0.183 4.193 4.350 0.045 0.000 0.198 109 E C -0.137 176.471 176.600 0.013 0.000 1.024 109 E CA 0.997 57.398 56.400 0.002 0.000 0.861 109 E CB -0.332 29.372 29.700 0.005 0.000 0.788 109 E HN 0.458 8.818 8.360 -0.000 0.000 0.521 110 D N 0.429 120.835 120.400 0.009 0.000 2.368 110 D HA 0.013 4.680 4.640 0.045 0.000 0.218 110 D C -0.373 175.934 176.300 0.012 0.000 1.112 110 D CA -0.343 53.664 54.000 0.012 0.000 0.834 110 D CB -0.195 40.611 40.800 0.009 0.000 0.953 110 D HN -0.010 8.360 8.370 -0.000 0.000 0.505 111 N N 2.729 121.435 118.700 0.012 0.000 3.105 111 N HA 0.079 4.846 4.740 0.045 0.000 0.256 111 N C -0.280 175.239 175.510 0.014 0.000 1.174 111 N CA -0.230 52.826 53.050 0.010 0.000 1.030 111 N CB 0.457 38.948 38.487 0.006 0.000 1.305 111 N HN 0.241 8.621 8.380 -0.000 0.000 0.509 115 L N 1.620 122.862 121.223 0.033 0.000 2.046 115 L HA 0.167 4.534 4.340 0.045 0.000 0.208 115 L C 1.756 178.673 176.870 0.077 0.000 1.077 115 L CA 2.594 57.483 54.840 0.083 0.000 0.747 115 L CB -1.553 40.550 42.059 0.073 0.000 0.896 115 L HN 0.504 8.734 8.230 -0.000 0.000 0.432 119 E N 1.393 121.726 120.200 0.222 0.000 2.048 119 E HA -0.317 4.060 4.350 0.045 0.000 0.202 119 E C 1.736 178.431 176.600 0.157 0.000 1.021 119 E CA 2.398 58.913 56.400 0.191 0.000 0.825 119 E CB 0.013 29.797 29.700 0.140 0.000 0.756 119 E HN 0.243 8.603 8.360 -0.000 0.000 0.454 120 R N 0.129 120.692 120.500 0.106 0.000 2.133 120 R HA -0.106 4.261 4.340 0.045 0.000 0.247 120 R C 2.251 178.617 176.300 0.110 0.000 1.151 120 R CA 1.222 57.369 56.100 0.080 0.000 0.971 120 R CB -0.363 29.960 30.300 0.039 0.000 0.866 120 R HN 0.327 8.597 8.270 -0.000 0.000 0.447 121 L N -1.163 120.166 121.223 0.177 0.000 2.599 121 L HA 0.189 4.556 4.340 0.045 0.000 0.230 121 L C 0.931 177.947 176.870 0.243 0.000 1.141 121 L CA 0.532 55.516 54.840 0.240 0.000 0.877 121 L CB -0.106 42.160 42.059 0.346 0.000 1.009 121 L HN 0.526 8.756 8.230 -0.000 0.000 0.447 122 G N -0.953 107.972 108.800 0.209 0.000 2.130 122 G HA2 -0.295 3.692 3.960 0.045 0.000 0.216 122 G HA3 -0.295 3.692 3.960 0.045 0.000 0.216 122 G C -0.135 174.790 174.900 0.040 0.000 0.999 122 G CA -0.530 44.627 45.100 0.095 0.000 0.686 122 G HN 0.274 8.564 8.290 -0.000 0.000 0.515 123 Y N 0.660 121.000 120.300 0.068 0.000 2.299 123 Y HA 0.553 5.130 4.550 0.045 0.000 0.326 123 Y C 0.965 176.898 175.900 0.055 0.000 1.164 123 Y CA -0.161 57.959 58.100 0.034 0.000 1.234 123 Y CB 0.951 39.420 38.460 0.016 0.000 1.219 123 Y HN 0.262 8.542 8.280 -0.000 0.000 0.497 124 E N 1.066 121.352 120.200 0.143 0.000 2.244 124 E HA 0.236 4.613 4.350 0.045 0.000 0.266 124 E C -1.224 175.476 176.600 0.166 0.000 0.914 124 E CA -0.928 55.569 56.400 0.161 0.000 0.794 124 E CB 1.048 30.797 29.700 0.082 0.000 1.210 124 E HN 0.580 8.940 8.360 -0.000 0.000 0.414 125 H N 1.188 120.278 119.070 0.033 0.000 3.082 125 H HA 0.147 4.729 4.556 0.044 0.000 0.275 125 H C -0.108 175.226 175.328 0.009 0.000 1.032 125 H CA -0.412 55.648 56.048 0.020 0.000 1.477 125 H CB 0.487 30.259 29.762 0.017 0.000 1.520 125 H HN 0.441 8.721 8.280 -0.000 0.000 0.521 126 A N 3.481 126.339 122.820 0.063 0.000 2.425 126 A HA -0.014 4.333 4.320 0.045 0.000 0.242 126 A C 0.575 178.188 177.584 0.048 0.000 1.077 126 A CA -0.479 51.581 52.037 0.039 0.000 0.781 126 A CB 0.271 19.274 19.000 0.006 0.000 1.020 126 A HN 0.691 8.841 8.150 -0.000 0.000 0.494 127 D N 1.104 121.526 120.400 0.037 0.000 3.060 127 D HA 0.311 4.977 4.640 0.045 0.000 0.245 127 D C -0.008 176.305 176.300 0.021 0.000 1.274 127 D CA 0.431 54.450 54.000 0.032 0.000 0.864 127 D CB -0.215 40.601 40.800 0.026 0.000 1.073 127 D HN 0.441 8.811 8.370 -0.000 0.000 0.473 128 V N -2.686 117.238 119.914 0.017 0.000 3.040 128 V HA 0.599 4.746 4.120 0.045 0.000 0.312 128 V C -0.544 175.551 176.094 0.002 0.000 1.115 128 V CA -1.121 61.184 62.300 0.008 0.000 0.998 128 V CB 2.464 34.291 31.823 0.006 0.000 1.042 128 V HN -0.108 8.082 8.190 -0.000 0.000 0.433 129 L N 2.071 123.293 121.223 -0.002 0.000 2.307 129 L HA 0.563 4.930 4.340 0.045 0.000 0.284 129 L C 0.528 177.391 176.870 -0.012 0.000 1.023 129 L CA -0.368 54.468 54.840 -0.008 0.000 0.810 129 L CB 1.854 43.908 42.059 -0.008 0.000 1.231 129 L HN 0.867 9.097 8.230 -0.000 0.000 0.423 130 S N 3.311 119.001 115.700 -0.018 0.000 2.455 130 S HA 0.456 4.953 4.470 0.045 0.000 0.278 130 S C -0.432 174.154 174.600 -0.024 0.000 1.216 130 S CA -0.579 57.609 58.200 -0.019 0.000 1.055 130 S CB -0.084 63.102 63.200 -0.024 0.000 0.939 130 S HN 0.273 8.583 8.310 -0.000 0.000 0.494 131 L N 4.735 125.944 121.223 -0.022 0.000 2.329 131 L HA 0.751 5.118 4.340 0.045 0.000 0.279 131 L C 0.662 177.513 176.870 -0.032 0.000 1.014 131 L CA -0.100 54.722 54.840 -0.029 0.000 0.814 131 L CB 1.440 43.484 42.059 -0.025 0.000 1.257 131 L HN 0.742 8.972 8.230 -0.000 0.000 0.424 132 G N 1.723 110.497 108.800 -0.044 0.000 2.524 132 G HA2 0.670 4.657 3.960 0.045 0.000 0.310 132 G HA3 0.670 4.657 3.960 0.045 0.000 0.310 132 G C -1.410 173.457 174.900 -0.055 0.000 1.279 132 G CA -0.514 44.556 45.100 -0.049 0.000 0.974 132 G HN 0.437 8.727 8.290 -0.000 0.000 0.484 133 K N 1.119 121.489 120.400 -0.050 0.000 2.578 133 K HA 0.403 4.750 4.320 0.045 0.000 0.250 133 K C -0.498 176.074 176.600 -0.046 0.000 0.955 133 K CA -0.945 55.313 56.287 -0.048 0.000 0.825 133 K CB 1.737 34.215 32.500 -0.037 0.000 1.151 133 K HN 0.411 8.661 8.250 -0.000 0.000 0.432 134 R N 3.895 124.365 120.500 -0.051 0.000 2.449 134 R HA 0.102 4.468 4.340 0.045 0.000 0.296 134 R C 0.467 176.751 176.300 -0.027 0.000 1.047 134 R CA 0.473 56.550 56.100 -0.039 0.000 1.018 134 R CB 0.287 30.564 30.300 -0.039 0.000 0.962 134 R HN 0.736 9.006 8.270 -0.000 0.000 0.428 135 L N 3.893 125.104 121.223 -0.021 0.000 2.467 135 L HA 0.337 4.704 4.340 0.045 0.000 0.213 135 L C 0.270 177.135 176.870 -0.007 0.000 1.053 135 L CA 0.246 55.077 54.840 -0.015 0.000 0.847 135 L CB 0.248 42.296 42.059 -0.017 0.000 1.075 135 L HN 0.516 8.746 8.230 -0.000 0.000 0.479 136 I N 0.004 120.572 120.570 -0.003 0.000 2.478 136 I HA 0.191 4.388 4.170 0.045 0.000 0.287 136 I C -0.618 175.508 176.117 0.015 0.000 1.042 136 I CA -0.417 60.887 61.300 0.006 0.000 1.067 136 I CB 2.522 40.527 38.000 0.008 0.000 1.233 136 I HN -0.011 8.199 8.210 -0.000 0.000 0.431 137 E N 4.583 124.796 120.200 0.021 0.000 2.313 137 E HA 0.197 4.574 4.350 0.045 0.000 0.276 137 E C -0.973 175.654 176.600 0.044 0.000 1.031 137 E CA -0.553 55.869 56.400 0.036 0.000 0.857 137 E CB 1.178 30.897 29.700 0.032 0.000 1.040 137 E HN 0.372 8.732 8.360 -0.000 0.000 0.408 138 D N 0.000 120.437 120.400 0.061 0.000 6.856 138 D HA 0.000 4.667 4.640 0.045 0.000 0.175 138 D CA 0.000 54.033 54.000 0.055 0.000 0.868 138 D CB 0.000 40.833 40.800 0.055 0.000 0.688 138 D HN 0.000 8.370 8.370 -0.000 0.000 0.683