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 2fki_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTISELLQYC MAKPGAEQSV HNDWKATQIK VEDVLFAMVK EVENRPAVSL DATA SEQUENCE KTSPELAELL RQQHSDVRPS RHLNKAHWST VYLDGSLPDS QIYYLVDASY DATA SEQUENCE QQAVNLLPEE KRKLLVQL 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 4.470 4.480 -0.017 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 T N -0.836 113.712 114.554 -0.010 0.000 2.799 2 T HA 0.357 4.703 4.350 -0.005 0.000 0.286 2 T C 0.259 174.960 174.700 0.001 0.000 0.973 2 T CA -0.739 61.360 62.100 -0.001 0.000 1.035 2 T CB 1.270 70.144 68.868 0.010 0.000 0.932 2 T HN 0.118 8.357 8.240 -0.002 0.000 0.469 3 I N 4.788 125.355 120.570 -0.004 0.000 2.676 3 I HA -0.258 3.912 4.170 -0.001 0.000 0.259 3 I C 1.396 177.523 176.117 0.017 0.000 1.194 3 I CA 0.367 61.666 61.300 -0.001 0.000 1.473 3 I CB -1.188 36.802 38.000 -0.017 0.000 1.096 3 I HN 0.718 8.924 8.210 -0.008 0.000 0.443 4 S N 0.403 116.113 115.700 0.015 0.000 2.365 4 S HA -0.348 4.130 4.470 0.013 0.000 0.225 4 S C 2.589 177.215 174.600 0.043 0.000 1.039 4 S CA 3.965 62.177 58.200 0.021 0.000 1.033 4 S CB -1.031 62.178 63.200 0.016 0.000 0.887 4 S HN 0.316 8.595 8.310 0.009 0.036 0.447 5 E N 1.061 121.295 120.200 0.057 0.000 2.112 5 E HA -0.171 4.226 4.350 0.078 0.000 0.190 5 E C 2.096 178.784 176.600 0.148 0.000 0.979 5 E CA 2.048 58.501 56.400 0.089 0.000 0.814 5 E CB -0.044 29.707 29.700 0.084 0.000 0.762 5 E HN -0.792 7.596 8.360 0.047 0.000 0.460 6 L N 0.825 122.134 121.223 0.144 0.000 2.046 6 L HA -0.254 4.286 4.340 0.333 0.000 0.208 6 L C 1.915 178.900 176.870 0.192 0.000 1.077 6 L CA 2.981 57.944 54.840 0.204 0.000 0.747 6 L CB -0.466 41.650 42.059 0.095 0.000 0.896 6 L HN -0.699 7.516 8.230 0.093 0.071 0.432 7 L N -1.089 120.195 121.223 0.102 0.000 2.017 7 L HA -0.423 3.949 4.340 0.053 0.000 0.208 7 L C 1.929 178.839 176.870 0.066 0.000 1.073 7 L CA 2.949 57.825 54.840 0.061 0.000 0.745 7 L CB -0.271 41.800 42.059 0.020 0.000 0.894 7 L HN 0.619 8.784 8.230 0.076 0.111 0.432 8 Q N -1.908 117.940 119.800 0.080 0.000 2.124 8 Q HA -0.416 3.944 4.340 0.035 0.000 0.202 8 Q C 2.431 178.486 176.000 0.091 0.000 0.977 8 Q CA 2.889 58.733 55.803 0.068 0.000 0.850 8 Q CB -0.133 28.645 28.738 0.067 0.000 0.901 8 Q HN -0.634 7.685 8.270 0.083 0.000 0.429 9 Y N 0.027 120.338 120.300 0.019 0.000 2.274 9 Y HA -0.301 4.237 4.550 -0.021 0.000 0.290 9 Y C 2.387 178.280 175.900 -0.012 0.000 1.145 9 Y CA 3.002 61.105 58.100 0.005 0.000 1.203 9 Y CB -0.049 38.439 38.460 0.046 0.000 0.984 9 Y HN -0.105 8.247 8.280 0.266 0.088 0.533 10 C N -0.783 118.489 119.300 -0.047 0.000 2.432 10 C HA -0.319 4.003 4.460 -0.229 0.000 0.280 10 C C 1.642 176.557 174.990 -0.125 0.000 1.353 10 C CA 4.103 63.054 59.018 -0.112 0.000 1.766 10 C CB -0.607 27.143 27.740 0.015 0.000 1.924 10 C HN -0.159 8.006 8.230 0.100 0.125 0.509 11 M N -3.559 115.991 119.600 -0.083 0.000 2.558 11 M HA -0.125 4.328 4.480 -0.045 0.000 0.255 11 M C -0.130 176.109 176.300 -0.101 0.000 1.113 11 M CA 1.894 57.156 55.300 -0.063 0.000 1.097 11 M CB -0.097 32.486 32.600 -0.027 0.000 1.426 11 M HN -0.791 7.322 8.290 -0.047 0.149 0.488 12 A N -3.265 119.446 122.820 -0.183 0.000 2.251 12 A HA 0.045 4.293 4.320 -0.120 0.000 0.209 12 A C 0.125 177.539 177.584 -0.283 0.000 1.187 12 A CA 0.074 51.990 52.037 -0.203 0.000 0.823 12 A CB 0.331 19.208 19.000 -0.205 0.000 0.846 12 A HN -0.617 7.200 8.150 -0.227 0.196 0.486 13 K N 0.551 120.749 120.400 -0.336 0.000 2.262 13 K HA 0.437 4.472 4.320 -0.475 0.000 0.282 13 K C -2.204 174.322 176.600 -0.124 0.000 1.066 13 K CA -3.821 52.225 56.287 -0.402 0.000 0.901 13 K CB -0.210 31.898 32.500 -0.653 0.000 1.089 13 K HN -0.655 7.232 8.250 -0.298 0.184 0.476 14 P HA -0.118 4.308 4.420 0.010 0.000 0.264 14 P C 0.158 177.520 177.300 0.103 0.000 1.229 14 P CA 0.854 63.977 63.100 0.038 0.000 0.780 14 P CB -0.613 31.114 31.700 0.044 0.000 0.808 15 G N 3.030 111.877 108.800 0.077 0.000 2.255 15 G HA2 -0.305 3.692 3.960 0.062 0.000 0.196 15 G HA3 -0.305 3.715 3.960 0.100 0.000 0.196 15 G C -1.506 173.465 174.900 0.119 0.000 0.998 15 G CA -0.260 44.894 45.100 0.090 0.000 0.656 15 G HN 0.252 8.571 8.290 0.049 0.000 0.490 16 A N 1.306 124.204 122.820 0.130 0.000 2.289 16 A HA 0.302 4.748 4.320 0.210 0.000 0.298 16 A C -1.913 175.716 177.584 0.076 0.000 1.208 16 A CA -0.602 51.529 52.037 0.157 0.000 0.845 16 A CB 0.946 20.068 19.000 0.203 0.000 1.125 16 A HN -0.618 7.534 8.150 0.100 0.057 0.517 17 E N 2.899 123.137 120.200 0.063 0.000 2.299 17 E HA 0.278 4.638 4.350 0.017 0.000 0.265 17 E C -1.713 174.888 176.600 0.002 0.000 0.911 17 E CA -2.756 53.658 56.400 0.025 0.000 0.789 17 E CB 3.582 33.296 29.700 0.022 0.000 1.246 17 E HN -0.070 8.340 8.360 0.084 0.000 0.427 18 Q N 3.332 123.124 119.800 -0.014 0.000 2.294 18 Q HA 0.134 4.446 4.340 -0.047 0.000 0.257 18 Q C -0.386 175.593 176.000 -0.035 0.000 0.955 18 Q CA 0.042 55.824 55.803 -0.034 0.000 0.936 18 Q CB 0.925 29.640 28.738 -0.037 0.000 1.188 18 Q HN 0.285 8.549 8.270 -0.010 0.000 0.420 19 S N 7.118 122.792 115.700 -0.044 0.000 2.532 19 S HA 0.245 4.696 4.470 -0.032 0.000 0.318 19 S C -1.994 172.579 174.600 -0.046 0.000 1.083 19 S CA -1.259 56.919 58.200 -0.036 0.000 1.131 19 S CB 0.376 63.565 63.200 -0.018 0.000 0.973 19 S HN 0.849 9.124 8.310 -0.057 0.000 0.468 20 V N 7.081 126.964 119.914 -0.052 0.000 2.432 20 V HA 0.063 4.274 4.120 -0.077 -0.137 0.275 20 V C -0.918 175.148 176.094 -0.047 0.000 1.043 20 V CA -1.412 60.851 62.300 -0.062 0.000 0.925 20 V CB 1.420 33.202 31.823 -0.069 0.000 0.985 20 V HN 0.591 8.750 8.190 -0.051 0.000 0.466 21 H N 10.257 129.255 119.070 -0.119 0.000 2.705 21 H HA 0.124 4.649 4.556 -0.053 0.000 0.291 21 H C -1.312 173.979 175.328 -0.061 0.000 1.085 21 H CA -0.334 55.666 56.048 -0.081 0.000 1.357 21 H CB 1.021 30.731 29.762 -0.086 0.000 1.419 21 H HN 0.824 9.109 8.280 0.008 0.000 0.462 22 N N 7.737 126.397 118.700 -0.067 0.000 2.819 22 N HA -0.121 4.621 4.740 0.002 0.000 0.284 22 N C -1.333 174.227 175.510 0.084 0.000 1.196 22 N CA 0.158 53.205 53.050 -0.005 0.000 1.114 22 N CB -0.743 37.718 38.487 -0.043 0.000 1.437 22 N HN 0.501 8.748 8.380 -0.221 0.000 0.518 23 D N 4.586 125.092 120.400 0.177 0.000 3.018 23 D HA 0.097 4.842 4.640 0.175 0.000 0.198 23 D C 0.143 176.634 176.300 0.318 0.000 1.474 23 D CA 1.217 55.375 54.000 0.263 0.000 1.429 23 D CB 1.911 42.955 40.800 0.408 0.000 1.289 23 D HN 0.425 8.898 8.370 0.151 -0.013 0.310 24 W N -1.885 119.421 121.300 0.011 0.000 2.771 24 W HA 0.343 4.998 4.660 -0.008 0.000 0.412 24 W C -0.627 175.884 176.519 -0.014 0.000 0.965 24 W CA -2.321 55.018 57.345 -0.009 0.000 2.045 24 W CB 0.159 29.605 29.460 -0.024 0.000 1.176 24 W HN -0.345 8.229 8.180 0.656 0.000 0.634 25 K N -2.698 117.643 120.400 -0.098 0.000 3.125 25 K HA -0.516 3.830 4.320 -0.120 -0.098 0.268 25 K C -1.270 175.094 176.600 -0.394 0.000 1.078 25 K CA 0.524 56.702 56.287 -0.183 0.000 0.775 25 K CB -2.791 29.647 32.500 -0.103 0.000 1.253 25 K HN -0.433 7.840 8.250 0.018 -0.012 0.486 26 A N -0.682 121.742 122.820 -0.659 0.000 2.491 26 A HA 0.052 3.874 4.320 -0.829 0.000 0.261 26 A C -0.500 176.868 177.584 -0.360 0.000 1.101 26 A CA 0.312 51.908 52.037 -0.736 0.000 0.772 26 A CB 0.867 19.309 19.000 -0.930 0.000 1.043 26 A HN -0.318 7.400 8.150 -0.686 0.021 0.501 27 T N 8.530 122.899 114.554 -0.308 0.000 2.743 27 T HA 0.246 4.633 4.350 -0.154 -0.129 0.292 27 T C -1.010 173.576 174.700 -0.190 0.000 0.972 27 T CA -0.222 61.760 62.100 -0.196 0.000 0.967 27 T CB 0.481 69.253 68.868 -0.160 0.000 0.926 27 T HN 0.603 8.629 8.240 -0.357 0.000 0.459 28 Q N 7.274 126.984 119.800 -0.150 0.000 2.296 28 Q HA 0.263 4.486 4.340 -0.196 0.000 0.257 28 Q C -1.120 174.787 176.000 -0.155 0.000 0.942 28 Q CA -0.708 55.001 55.803 -0.156 0.000 0.939 28 Q CB 1.449 30.123 28.738 -0.107 0.000 1.198 28 Q HN 1.168 9.262 8.270 -0.113 0.108 0.429 29 I N 6.755 127.181 120.570 -0.240 0.000 2.291 29 I HA 0.355 4.598 4.170 -0.141 -0.158 0.290 29 I C -1.428 174.450 176.117 -0.397 0.000 1.050 29 I CA -0.275 60.863 61.300 -0.269 0.000 1.245 29 I CB -0.638 37.183 38.000 -0.298 0.000 1.405 29 I HN 0.245 8.285 8.210 -0.284 0.000 0.478 30 K N 4.471 124.808 120.400 -0.106 0.000 2.548 30 K HA 0.598 4.997 4.320 0.132 0.000 0.282 30 K C -1.534 175.157 176.600 0.152 0.000 1.006 30 K CA -1.693 54.624 56.287 0.050 0.000 0.892 30 K CB 3.738 36.254 32.500 0.027 0.000 1.499 30 K HN -0.330 7.895 8.250 -0.042 0.000 0.433 31 V N -2.422 117.609 119.914 0.196 0.000 4.523 31 V HA 0.430 4.779 4.120 0.126 -0.154 0.270 31 V C 1.376 177.521 176.094 0.084 0.000 1.181 31 V CA -1.505 60.875 62.300 0.134 0.000 0.737 31 V CB 0.937 32.833 31.823 0.121 0.000 1.207 31 V HN -0.183 8.155 8.190 0.247 0.000 0.389 32 E N -1.022 119.216 120.200 0.064 0.000 2.065 32 E HA -0.331 4.042 4.350 0.039 0.000 0.201 32 E C 0.938 177.568 176.600 0.049 0.000 1.016 32 E CA 2.781 59.208 56.400 0.046 0.000 0.818 32 E CB 0.107 29.828 29.700 0.035 0.000 0.749 32 E HN 0.315 8.712 8.360 0.061 0.000 0.453 33 D N -4.794 115.640 120.400 0.058 0.000 2.640 33 D HA 0.056 4.733 4.640 0.062 0.000 0.282 33 D C -1.374 174.974 176.300 0.080 0.000 1.558 33 D CA 0.103 54.140 54.000 0.062 0.000 0.820 33 D CB 0.688 41.517 40.800 0.049 0.000 1.243 33 D HN -0.360 8.047 8.370 0.061 0.000 0.456 34 V N 1.467 121.441 119.914 0.100 0.000 2.311 34 V HA 0.178 4.364 4.120 0.110 0.000 0.275 34 V C -1.621 174.591 176.094 0.197 0.000 1.022 34 V CA -0.750 61.627 62.300 0.128 0.000 0.830 34 V CB 0.915 32.803 31.823 0.109 0.000 1.012 34 V HN -0.370 7.880 8.190 0.101 0.000 0.452 35 L N 8.128 129.462 121.223 0.185 0.000 2.265 35 L HA 0.188 4.580 4.340 0.086 0.000 0.288 35 L C -1.377 175.642 176.870 0.249 0.000 1.058 35 L CA -0.375 54.572 54.840 0.178 0.000 0.809 35 L CB 0.883 43.070 42.059 0.214 0.000 1.179 35 L HN 0.381 8.712 8.230 0.168 0.000 0.429 36 F N 2.287 122.326 119.950 0.147 0.000 2.680 36 F HA 0.463 5.030 4.527 0.066 0.000 0.290 36 F C -1.392 174.522 175.800 0.191 0.000 1.114 36 F CA -1.073 56.997 58.000 0.116 0.000 1.333 36 F CB 2.003 41.039 39.000 0.061 0.000 1.091 36 F HN -0.514 7.627 8.300 -0.264 0.000 0.606 37 A N -1.822 120.772 122.820 -0.377 0.000 2.566 37 A HA 0.902 5.486 4.320 0.099 -0.205 0.297 37 A C -2.705 174.722 177.584 -0.262 0.000 1.059 37 A CA -0.396 51.540 52.037 -0.168 0.000 0.691 37 A CB 3.171 22.119 19.000 -0.087 0.000 1.282 37 A HN -0.752 6.855 8.150 -0.904 0.000 0.401 38 M N -0.687 118.823 119.600 -0.150 0.000 2.378 38 M HA 0.668 5.095 4.480 -0.222 -0.079 0.289 38 M C -2.438 173.746 176.300 -0.192 0.000 1.136 38 M CA -0.704 54.473 55.300 -0.205 0.000 0.917 38 M CB 4.166 36.616 32.600 -0.249 0.000 1.669 38 M HN 0.890 9.030 8.290 -0.067 0.110 0.461 39 V N 4.278 124.070 119.914 -0.203 0.000 2.427 39 V HA 0.408 4.541 4.120 -0.178 -0.120 0.286 39 V C -2.301 173.612 176.094 -0.301 0.000 1.034 39 V CA -1.608 60.572 62.300 -0.201 0.000 0.893 39 V CB 2.767 34.502 31.823 -0.146 0.000 0.982 39 V HN 0.897 8.965 8.190 -0.204 0.000 0.452 40 K N 6.962 127.164 120.400 -0.329 0.000 2.619 40 K HA 0.399 4.371 4.320 -0.579 0.000 0.251 40 K C -1.950 174.469 176.600 -0.300 0.000 0.987 40 K CA -1.442 54.535 56.287 -0.517 0.000 0.844 40 K CB 2.642 34.621 32.500 -0.868 0.000 1.237 40 K HN 0.678 8.775 8.250 -0.254 0.000 0.447 41 E N 5.027 125.098 120.200 -0.216 0.000 2.129 41 E HA 0.056 4.512 4.350 -0.082 -0.156 0.283 41 E C -0.303 176.357 176.600 0.100 0.000 1.080 41 E CA -0.125 56.238 56.400 -0.061 0.000 0.867 41 E CB 0.169 29.843 29.700 -0.043 0.000 1.056 41 E HN 0.223 8.417 8.360 -0.277 0.000 0.404 42 V N 4.718 124.679 119.914 0.079 0.000 2.628 42 V HA 0.343 4.586 4.120 0.204 0.000 0.306 42 V C -0.729 175.400 176.094 0.059 0.000 1.045 42 V CA -2.212 60.158 62.300 0.116 0.000 0.905 42 V CB 2.638 34.480 31.823 0.031 0.000 0.997 42 V HN 0.010 8.183 8.190 -0.028 0.000 0.436 43 E N 7.117 127.355 120.200 0.063 0.000 3.286 43 E HA -0.448 3.934 4.350 0.053 0.000 0.292 43 E C -0.808 175.825 176.600 0.056 0.000 0.928 43 E CA 1.115 57.553 56.400 0.063 0.000 0.982 43 E CB -1.287 28.466 29.700 0.089 0.000 1.500 43 E HN 0.676 9.071 8.360 0.059 0.000 0.441 44 N N -6.057 112.676 118.700 0.056 0.000 2.828 44 N HA -0.439 4.327 4.740 0.044 0.000 0.248 44 N C -1.086 174.443 175.510 0.031 0.000 1.044 44 N CA 1.448 54.523 53.050 0.042 0.000 0.851 44 N CB -0.017 38.491 38.487 0.035 0.000 1.136 44 N HN 0.247 8.622 8.380 0.070 0.047 0.572 45 R N -1.630 118.893 120.500 0.037 0.000 2.393 45 R HA 0.428 4.784 4.340 0.027 0.000 0.310 45 R C -2.532 173.763 176.300 -0.008 0.000 0.968 45 R CA -2.988 53.132 56.100 0.033 0.000 0.867 45 R CB 1.157 31.506 30.300 0.083 0.000 1.124 45 R HN -0.207 7.880 8.270 0.047 0.211 0.450 46 P HA -0.034 4.644 4.420 -0.075 -0.304 0.264 46 P C -1.558 175.682 177.300 -0.100 0.000 1.193 46 P CA 0.158 63.223 63.100 -0.058 0.000 0.763 46 P CB 0.285 31.962 31.700 -0.038 0.000 0.810 47 A N 3.671 126.394 122.820 -0.161 0.000 2.465 47 A HA 0.652 5.024 4.320 -0.196 -0.170 0.292 47 A C -2.066 175.404 177.584 -0.190 0.000 1.041 47 A CA -0.592 51.298 52.037 -0.245 0.000 0.718 47 A CB 4.124 22.818 19.000 -0.511 0.000 1.266 47 A HN 0.076 8.335 8.150 -0.152 -0.200 0.403 48 V N 3.922 123.760 119.914 -0.127 0.000 2.513 48 V HA 0.649 4.834 4.120 -0.121 -0.137 0.299 48 V C -2.283 173.787 176.094 -0.039 0.000 1.035 48 V CA -2.755 59.494 62.300 -0.084 0.000 0.889 48 V CB 4.151 35.952 31.823 -0.037 0.000 0.988 48 V HN 0.525 8.653 8.190 -0.104 0.000 0.440 49 S N 8.277 123.956 115.700 -0.034 0.000 2.474 49 S HA 0.749 5.510 4.470 0.093 -0.236 0.321 49 S C -1.076 173.638 174.600 0.190 0.000 1.080 49 S CA -1.924 56.310 58.200 0.056 0.000 1.106 49 S CB 0.578 63.751 63.200 -0.045 0.000 0.984 49 S HN 0.870 9.017 8.310 -0.083 0.114 0.464 50 L N 7.475 128.856 121.223 0.264 0.000 2.375 50 L HA 0.561 5.224 4.340 0.298 -0.145 0.268 50 L C -0.804 176.296 176.870 0.382 0.000 1.058 50 L CA -0.962 54.057 54.840 0.298 0.000 0.803 50 L CB 2.158 44.332 42.059 0.191 0.000 1.212 50 L HN 1.124 9.394 8.230 0.219 0.091 0.451 51 K N 0.220 120.720 120.400 0.166 0.000 2.120 51 K HA 0.057 3.931 4.320 -0.743 0.000 0.245 51 K C 0.368 176.859 176.600 -0.182 0.000 1.024 51 K CA 0.007 56.088 56.287 -0.343 0.000 0.906 51 K CB 1.353 33.553 32.500 -0.500 0.000 1.051 51 K HN 0.253 8.631 8.250 0.214 0.000 0.491 52 T N 3.956 118.339 114.554 -0.285 0.000 2.656 52 T HA -0.259 4.022 4.350 -0.115 0.000 0.263 52 T C -0.206 174.441 174.700 -0.088 0.000 1.017 52 T CA 2.510 64.514 62.100 -0.160 0.000 1.216 52 T CB -0.320 68.434 68.868 -0.191 0.000 0.989 52 T HN -0.108 7.843 8.240 -0.483 0.000 0.507 53 S N 7.089 122.765 115.700 -0.039 0.000 2.521 53 S HA 0.569 5.131 4.470 -0.028 -0.108 0.295 53 S C -1.349 173.246 174.600 -0.008 0.000 1.098 53 S CA -3.700 54.490 58.200 -0.015 0.000 0.999 53 S CB 1.896 65.107 63.200 0.017 0.000 1.034 53 S HN -0.201 8.093 8.310 -0.027 0.000 0.483 54 P HA -0.258 4.156 4.420 -0.010 0.000 0.212 54 P C 1.013 178.322 177.300 0.016 0.000 1.178 54 P CA 2.557 65.656 63.100 -0.001 0.000 0.915 54 P CB 0.336 32.037 31.700 0.001 0.000 0.788 55 E N -4.117 116.104 120.200 0.035 0.000 2.153 55 E HA -0.246 4.133 4.350 0.048 0.000 0.194 55 E C 1.998 178.628 176.600 0.051 0.000 0.988 55 E CA 2.856 59.290 56.400 0.057 0.000 0.811 55 E CB -0.843 28.921 29.700 0.106 0.000 0.746 55 E HN 0.253 8.634 8.360 0.035 0.000 0.466 56 L N -1.467 119.785 121.223 0.049 0.000 2.056 56 L HA -0.212 4.165 4.340 0.060 0.000 0.207 56 L C 2.144 179.033 176.870 0.030 0.000 1.078 56 L CA 2.551 57.421 54.840 0.051 0.000 0.749 56 L CB -1.028 41.068 42.059 0.061 0.000 0.901 56 L HN -0.550 7.691 8.230 0.045 0.016 0.433 57 A N -1.432 121.398 122.820 0.016 0.000 1.968 57 A HA -0.290 4.033 4.320 0.005 0.000 0.217 57 A C 2.221 179.800 177.584 -0.008 0.000 1.169 57 A CA 2.894 54.932 52.037 0.001 0.000 0.638 57 A CB -0.446 18.547 19.000 -0.012 0.000 0.812 57 A HN 0.298 8.456 8.150 0.014 0.000 0.446 58 E N -1.044 119.156 120.200 -0.001 0.000 2.077 58 E HA -0.308 4.037 4.350 -0.008 0.000 0.193 58 E C 2.224 178.810 176.600 -0.022 0.000 0.989 58 E CA 2.432 58.829 56.400 -0.004 0.000 0.800 58 E CB -0.402 29.305 29.700 0.011 0.000 0.746 58 E HN -0.119 8.168 8.360 0.008 0.078 0.452 59 L N -0.444 120.771 121.223 -0.014 0.000 2.081 59 L HA -0.282 4.040 4.340 -0.029 0.000 0.212 59 L C 1.991 178.798 176.870 -0.104 0.000 1.080 59 L CA 3.404 58.224 54.840 -0.033 0.000 0.754 59 L CB -0.254 41.806 42.059 0.002 0.000 0.893 59 L HN 0.116 8.350 8.230 0.006 0.000 0.433 60 L N -4.267 116.896 121.223 -0.099 0.000 2.156 60 L HA -0.158 4.055 4.340 -0.211 0.000 0.208 60 L C 1.155 177.844 176.870 -0.302 0.000 1.095 60 L CA 2.281 57.019 54.840 -0.171 0.000 0.770 60 L CB -0.387 41.634 42.059 -0.063 0.000 0.914 60 L HN -0.814 7.264 8.230 -0.051 0.122 0.439 61 R N -2.997 117.412 120.500 -0.152 0.000 2.062 61 R HA -0.200 4.133 4.340 -0.012 0.000 0.226 61 R C 2.421 178.687 176.300 -0.058 0.000 1.125 61 R CA 2.765 58.824 56.100 -0.068 0.000 0.966 61 R CB -0.283 30.017 30.300 0.000 0.000 0.861 61 R HN -0.811 7.299 8.270 -0.092 0.104 0.433 62 Q N -1.975 117.782 119.800 -0.072 0.000 2.033 62 Q HA -0.158 4.219 4.340 0.061 0.000 0.196 62 Q C 1.228 177.222 176.000 -0.009 0.000 0.970 62 Q CA 2.498 58.300 55.803 -0.003 0.000 0.828 62 Q CB 0.830 29.568 28.738 -0.000 0.000 0.895 62 Q HN -0.023 8.198 8.270 -0.081 0.000 0.440 63 Q N -2.500 117.222 119.800 -0.130 0.000 2.257 63 Q HA 0.174 4.557 4.340 0.070 0.000 0.262 63 Q C -1.524 174.296 176.000 -0.300 0.000 0.997 63 Q CA -1.144 54.613 55.803 -0.077 0.000 0.873 63 Q CB 2.751 31.471 28.738 -0.030 0.000 1.312 63 Q HN -0.390 7.682 8.270 -0.162 0.101 0.450 64 H N -0.835 118.244 119.070 0.015 0.000 2.928 64 H HA 0.238 4.805 4.556 0.019 0.000 0.371 64 H C -0.594 174.738 175.328 0.008 0.000 1.186 64 H CA -0.337 55.719 56.048 0.014 0.000 1.134 64 H CB 2.720 32.488 29.762 0.010 0.000 1.824 64 H HN 0.110 8.474 8.280 0.140 0.000 0.554 65 S N 0.157 115.929 115.700 0.121 0.000 3.443 65 S HA -0.379 4.115 4.470 0.040 0.000 0.635 65 S C 0.501 175.113 174.600 0.020 0.000 2.555 65 S CA 0.455 58.688 58.200 0.056 0.000 2.778 65 S CB -0.139 63.092 63.200 0.052 0.000 0.331 65 S HN 0.166 8.560 8.310 0.139 0.000 1.765 66 D N -0.907 119.491 120.400 -0.002 0.000 4.426 66 D HA -0.329 4.300 4.640 -0.018 0.000 0.191 66 D C 0.472 176.750 176.300 -0.037 0.000 0.908 66 D CA 2.307 56.299 54.000 -0.013 0.000 2.019 66 D CB -0.921 39.883 40.800 0.006 0.000 1.119 66 D HN 0.118 8.485 8.370 -0.006 0.000 0.419 67 V N 1.315 121.222 119.914 -0.013 0.000 2.591 67 V HA -0.157 3.961 4.120 -0.003 0.000 0.249 67 V C -0.317 175.741 176.094 -0.060 0.000 1.053 67 V CA 0.512 62.813 62.300 0.002 0.000 1.068 67 V CB 0.601 32.463 31.823 0.065 0.000 0.689 67 V HN -0.208 7.961 8.190 0.005 0.024 0.462 68 R N -0.800 119.676 120.500 -0.039 0.000 2.496 68 R HA -0.193 4.146 4.340 -0.002 0.000 0.326 68 R C -2.631 173.712 176.300 0.072 0.000 1.032 68 R CA -0.690 55.384 56.100 -0.043 0.000 0.827 68 R CB -1.079 29.113 30.300 -0.180 0.000 2.368 68 R HN -0.757 7.488 8.270 -0.011 0.018 0.490 69 P HA 0.171 4.724 4.420 0.221 0.000 0.274 69 P C -0.980 176.421 177.300 0.168 0.000 1.291 69 P CA -0.120 63.077 63.100 0.161 0.000 0.815 69 P CB -0.019 31.744 31.700 0.105 0.000 0.897 70 S N 2.418 118.270 115.700 0.253 0.000 2.689 70 S HA 0.100 4.662 4.470 0.153 0.000 0.306 70 S C -0.283 174.450 174.600 0.222 0.000 1.104 70 S CA -1.579 56.764 58.200 0.239 0.000 0.973 70 S CB 2.369 65.785 63.200 0.359 0.000 1.121 70 S HN -0.216 8.293 8.310 0.333 0.000 0.523 71 R N 1.703 122.271 120.500 0.113 0.000 3.436 71 R HA 0.164 4.580 4.340 0.127 0.000 0.247 71 R C -0.682 175.606 176.300 -0.020 0.000 1.434 71 R CA -0.647 55.494 56.100 0.069 0.000 1.543 71 R CB -1.351 28.968 30.300 0.031 0.000 1.289 71 R HN 0.495 8.799 8.270 0.056 0.000 0.664 72 H N 2.294 121.404 119.070 0.066 0.000 2.520 72 H HA 0.008 4.569 4.556 0.008 0.000 0.279 72 H C 0.117 175.442 175.328 -0.004 0.000 0.990 72 H CA 1.959 58.023 56.048 0.025 0.000 1.288 72 H CB 1.348 31.132 29.762 0.037 0.000 1.446 72 H HN 0.175 8.586 8.280 0.300 0.049 0.538 73 L N -2.700 118.594 121.223 0.118 0.000 2.862 73 L HA 0.062 4.399 4.340 -0.004 0.000 0.169 73 L C -0.501 176.404 176.870 0.059 0.000 1.164 73 L CA 0.535 55.387 54.840 0.020 0.000 0.858 73 L CB 1.488 43.489 42.059 -0.096 0.000 1.329 73 L HN -0.254 8.073 8.230 0.162 0.000 0.514 74 N N -3.942 114.848 118.700 0.149 0.000 2.718 74 N HA 0.055 4.908 4.740 0.189 0.000 0.260 74 N C -1.594 174.095 175.510 0.299 0.000 1.089 74 N CA 0.340 53.544 53.050 0.258 0.000 1.021 74 N CB 2.140 40.880 38.487 0.423 0.000 1.618 74 N HN -0.523 7.947 8.380 0.151 0.000 0.554 75 K N 3.914 124.446 120.400 0.220 0.000 2.262 75 K HA -0.100 4.339 4.320 0.198 0.000 0.200 75 K C 0.020 176.713 176.600 0.154 0.000 1.049 75 K CA 1.792 58.188 56.287 0.181 0.000 0.979 75 K CB 0.364 32.944 32.500 0.132 0.000 0.773 75 K HN 0.445 8.809 8.250 0.190 0.000 0.474 76 A N -3.385 119.528 122.820 0.155 0.000 2.014 76 A HA 0.050 4.379 4.320 0.015 0.000 0.210 76 A C 0.736 178.277 177.584 -0.071 0.000 1.188 76 A CA 1.644 53.703 52.037 0.036 0.000 0.731 76 A CB 0.112 19.114 19.000 0.003 0.000 0.858 76 A HN -0.655 7.800 8.150 0.216 -0.176 0.464 77 H N -3.883 115.220 119.070 0.054 0.000 2.547 77 H HA 0.273 4.749 4.556 -0.132 0.000 0.272 77 H C -0.182 174.978 175.328 -0.279 0.000 0.971 77 H CA 2.677 58.671 56.048 -0.090 0.000 1.245 77 H CB 1.400 31.142 29.762 -0.033 0.000 1.440 77 H HN -0.260 8.592 8.280 0.371 -0.350 0.540 78 W N -3.047 118.335 121.300 0.136 0.000 2.992 78 W HA 0.262 5.063 4.660 0.080 -0.093 0.342 78 W C -1.657 174.906 176.519 0.073 0.000 1.176 78 W CA -0.917 56.483 57.345 0.091 0.000 1.118 78 W CB 4.088 33.598 29.460 0.083 0.000 1.457 78 W HN -0.725 7.689 8.180 0.391 0.000 0.573 79 S N -1.746 114.156 115.700 0.337 0.000 2.614 79 S HA 0.450 5.042 4.470 0.204 0.000 0.288 79 S C -1.168 173.549 174.600 0.195 0.000 1.137 79 S CA -0.796 57.534 58.200 0.216 0.000 0.992 79 S CB 2.866 66.153 63.200 0.144 0.000 1.026 79 S HN 0.922 9.377 8.310 0.412 0.102 0.486 80 T N 8.303 122.958 114.554 0.169 0.000 2.770 80 T HA 0.347 4.926 4.350 0.068 -0.188 0.297 80 T C -1.105 173.669 174.700 0.122 0.000 0.997 80 T CA -0.246 61.916 62.100 0.103 0.000 0.949 80 T CB 0.980 69.888 68.868 0.068 0.000 0.941 80 T HN 0.464 8.815 8.240 0.186 0.000 0.457 81 V N 8.206 128.164 119.914 0.074 0.000 2.364 81 V HA 0.114 4.343 4.120 0.182 0.000 0.272 81 V C -1.149 174.986 176.094 0.068 0.000 1.036 81 V CA -1.451 60.916 62.300 0.111 0.000 0.880 81 V CB 0.566 32.440 31.823 0.084 0.000 0.991 81 V HN 1.032 9.147 8.190 0.041 0.099 0.460 82 Y N 7.833 128.144 120.300 0.019 0.000 2.680 82 Y HA -0.122 4.427 4.550 -0.002 0.000 0.356 82 Y C 0.101 176.002 175.900 0.000 0.000 1.122 82 Y CA 1.302 59.405 58.100 0.005 0.000 1.509 82 Y CB -2.027 36.436 38.460 0.006 0.000 1.245 82 Y HN 0.448 9.023 8.280 0.491 0.000 0.513 83 L N 3.839 125.098 121.223 0.061 0.000 2.093 83 L HA -0.366 3.995 4.340 0.036 0.000 0.208 83 L C 1.401 178.299 176.870 0.045 0.000 1.085 83 L CA 1.949 56.808 54.840 0.032 0.000 0.755 83 L CB 0.164 42.215 42.059 -0.013 0.000 0.904 83 L HN 0.063 8.285 8.230 -0.014 0.000 0.435 84 D N -2.681 117.756 120.400 0.062 0.000 3.958 84 D HA -0.543 4.149 4.640 0.087 0.000 0.210 84 D C 0.167 176.486 176.300 0.032 0.000 1.329 84 D CA 2.917 56.959 54.000 0.070 0.000 2.355 84 D CB -0.630 40.221 40.800 0.085 0.000 1.233 84 D HN 0.516 8.809 8.370 0.047 0.105 0.407 85 G N -3.502 105.308 108.800 0.017 0.000 3.006 85 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.195 85 G HA3 -0.237 3.728 3.960 0.008 0.000 0.195 85 G C -0.204 174.697 174.900 0.001 0.000 1.034 85 G CA -0.092 45.011 45.100 0.004 0.000 0.807 85 G HN 0.134 8.339 8.290 0.019 0.096 0.469 86 S N 0.900 116.605 115.700 0.008 0.000 2.593 86 S HA 0.024 4.494 4.470 0.001 0.000 0.217 86 S C 0.293 174.893 174.600 0.000 0.000 0.966 86 S CA 0.290 58.492 58.200 0.005 0.000 0.914 86 S CB 0.569 63.774 63.200 0.009 0.000 0.776 86 S HN -0.216 8.414 8.310 0.018 -0.309 0.523 87 L N 4.415 125.638 121.223 -0.001 0.000 2.380 87 L HA 0.244 4.583 4.340 -0.003 0.000 0.273 87 L C -1.726 175.124 176.870 -0.033 0.000 1.138 87 L CA -2.094 52.740 54.840 -0.009 0.000 0.832 87 L CB -0.664 41.395 42.059 -0.000 0.000 1.124 87 L HN -0.829 7.338 8.230 0.003 0.065 0.454 88 P HA 0.168 4.563 4.420 -0.042 0.000 0.271 88 P C -0.339 176.898 177.300 -0.105 0.000 1.216 88 P CA -0.871 62.201 63.100 -0.048 0.000 0.776 88 P CB 0.947 32.631 31.700 -0.026 0.000 0.881 89 D N 2.124 122.436 120.400 -0.146 0.000 2.178 89 D HA -0.351 4.001 4.640 -0.479 0.000 0.202 89 D C 1.476 177.568 176.300 -0.347 0.000 0.974 89 D CA 3.552 57.329 54.000 -0.371 0.000 0.841 89 D CB -0.589 40.034 40.800 -0.295 0.000 0.953 89 D HN 0.400 8.717 8.370 -0.088 0.000 0.478 90 S N 0.437 116.102 115.700 -0.059 0.000 2.365 90 S HA -0.366 4.217 4.470 0.188 0.000 0.225 90 S C 2.215 176.849 174.600 0.055 0.000 1.039 90 S CA 3.603 61.840 58.200 0.062 0.000 1.033 90 S CB -0.947 62.275 63.200 0.037 0.000 0.887 90 S HN 0.218 8.478 8.310 -0.039 0.027 0.447 91 Q N 1.439 121.240 119.800 0.002 0.000 2.083 91 Q HA -0.181 4.204 4.340 0.075 0.000 0.198 91 Q C 2.265 178.307 176.000 0.070 0.000 0.969 91 Q CA 2.520 58.350 55.803 0.046 0.000 0.838 91 Q CB -0.075 28.676 28.738 0.022 0.000 0.900 91 Q HN -0.739 7.513 8.270 -0.030 0.000 0.436 92 I N 0.283 120.815 120.570 -0.064 0.000 2.179 92 I HA -0.551 3.618 4.170 -0.003 0.000 0.242 92 I C 2.091 178.205 176.117 -0.006 0.000 1.088 92 I CA 4.077 65.323 61.300 -0.090 0.000 1.357 92 I CB -0.133 37.723 38.000 -0.240 0.000 1.051 92 I HN -0.798 7.253 8.210 -0.136 0.077 0.409 93 Y N -2.920 117.434 120.300 0.090 0.000 2.165 93 Y HA -0.486 4.132 4.550 0.113 0.000 0.286 93 Y C 2.085 178.087 175.900 0.170 0.000 1.155 93 Y CA 3.098 61.256 58.100 0.095 0.000 1.164 93 Y CB -1.006 37.445 38.460 -0.014 0.000 0.978 93 Y HN -0.104 7.974 8.280 -0.336 0.000 0.513 94 Y N -0.295 120.127 120.300 0.203 0.000 2.242 94 Y HA -0.419 4.227 4.550 0.161 0.000 0.291 94 Y C 1.432 177.414 175.900 0.136 0.000 1.137 94 Y CA 3.685 61.875 58.100 0.149 0.000 1.181 94 Y CB -0.140 38.381 38.460 0.102 0.000 0.989 94 Y HN -0.807 7.698 8.280 0.392 0.010 0.527 95 L N -2.425 118.902 121.223 0.173 0.000 2.093 95 L HA -0.512 3.859 4.340 0.052 0.000 0.208 95 L C 2.024 178.948 176.870 0.091 0.000 1.085 95 L CA 3.043 57.943 54.840 0.099 0.000 0.755 95 L CB -0.497 41.638 42.059 0.128 0.000 0.904 95 L HN -0.415 7.861 8.230 0.243 0.100 0.435 96 V N 0.544 120.548 119.914 0.151 0.000 2.261 96 V HA -0.479 3.778 4.120 0.229 0.000 0.246 96 V C 2.538 178.733 176.094 0.169 0.000 1.047 96 V CA 3.851 66.273 62.300 0.203 0.000 1.015 96 V CB -0.960 31.023 31.823 0.266 0.000 0.642 96 V HN -0.250 8.045 8.190 0.175 0.000 0.446 97 D N -0.856 119.609 120.400 0.109 0.000 2.219 97 D HA -0.257 4.482 4.640 0.165 0.000 0.205 97 D C 2.172 178.469 176.300 -0.004 0.000 0.970 97 D CA 3.722 57.774 54.000 0.085 0.000 0.851 97 D CB -0.047 40.789 40.800 0.060 0.000 0.943 97 D HN -0.593 7.856 8.370 0.132 0.000 0.488 98 A N 0.598 123.335 122.820 -0.138 0.000 1.865 98 A HA -0.386 3.796 4.320 -0.230 0.000 0.217 98 A C 1.972 179.516 177.584 -0.066 0.000 1.191 98 A CA 3.496 55.426 52.037 -0.178 0.000 0.623 98 A CB -0.481 18.384 19.000 -0.225 0.000 0.826 98 A HN -0.040 7.905 8.150 -0.163 0.107 0.444 99 S N -0.950 114.769 115.700 0.031 0.000 2.406 99 S HA -0.296 4.204 4.470 0.049 0.000 0.228 99 S C 1.813 176.302 174.600 -0.186 0.000 1.020 99 S CA 2.986 61.241 58.200 0.091 0.000 0.965 99 S CB -0.236 63.191 63.200 0.378 0.000 0.798 99 S HN -0.392 7.961 8.310 0.072 0.000 0.488 100 Y N 3.920 123.990 120.300 -0.384 0.000 2.181 100 Y HA -0.380 3.257 4.550 -1.522 0.000 0.288 100 Y C 1.393 177.018 175.900 -0.458 0.000 1.146 100 Y CA 3.386 61.063 58.100 -0.705 0.000 1.164 100 Y CB -0.049 38.191 38.460 -0.366 0.000 0.982 100 Y HN -0.073 8.175 8.280 0.071 0.074 0.515 101 Q N -1.958 117.621 119.800 -0.368 0.000 2.096 101 Q HA -0.453 3.583 4.340 -0.507 0.000 0.204 101 Q C 2.549 178.345 176.000 -0.340 0.000 0.982 101 Q CA 3.390 58.974 55.803 -0.366 0.000 0.850 101 Q CB -0.400 28.237 28.738 -0.168 0.000 0.901 101 Q HN 0.293 8.377 8.270 -0.122 0.113 0.422 102 Q N -1.010 118.633 119.800 -0.260 0.000 2.096 102 Q HA -0.353 3.894 4.340 -0.153 0.000 0.204 102 Q C 2.307 178.172 176.000 -0.226 0.000 0.982 102 Q CA 2.751 58.441 55.803 -0.190 0.000 0.850 102 Q CB -0.341 28.330 28.738 -0.113 0.000 0.901 102 Q HN -0.602 7.532 8.270 -0.226 0.000 0.422 103 A N -0.457 122.155 122.820 -0.346 0.000 1.908 103 A HA -0.284 3.952 4.320 -0.141 0.000 0.218 103 A C 2.167 179.583 177.584 -0.280 0.000 1.181 103 A CA 3.161 55.014 52.037 -0.307 0.000 0.627 103 A CB -0.709 17.965 19.000 -0.544 0.000 0.818 103 A HN -0.357 7.434 8.150 -0.468 0.078 0.445 104 V N -2.658 117.012 119.914 -0.407 0.000 2.407 104 V HA -0.448 3.512 4.120 -0.266 0.000 0.248 104 V C 2.765 178.738 176.094 -0.201 0.000 1.055 104 V CA 3.638 65.745 62.300 -0.322 0.000 1.049 104 V CB -0.997 30.572 31.823 -0.424 0.000 0.662 104 V HN -0.460 7.388 8.190 -0.570 0.000 0.455 105 N N -0.354 118.232 118.700 -0.189 0.000 2.309 105 N HA -0.205 4.468 4.740 -0.112 0.000 0.182 105 N C 1.500 176.953 175.510 -0.095 0.000 1.018 105 N CA 2.400 55.375 53.050 -0.125 0.000 0.876 105 N CB -0.082 38.337 38.487 -0.114 0.000 0.972 105 N HN -0.427 7.716 8.380 -0.232 0.098 0.434 106 L N -2.979 118.186 121.223 -0.097 0.000 2.554 106 L HA -0.065 4.242 4.340 -0.055 0.000 0.226 106 L C 0.061 176.901 176.870 -0.050 0.000 1.137 106 L CA 0.159 54.961 54.840 -0.063 0.000 0.863 106 L CB -0.015 42.013 42.059 -0.052 0.000 0.985 106 L HN -0.469 7.545 8.230 -0.126 0.140 0.451 107 L N -0.603 120.582 121.223 -0.064 0.000 2.326 107 L HA 0.280 4.602 4.340 -0.030 0.000 0.278 107 L C -1.650 175.196 176.870 -0.040 0.000 1.092 107 L CA -2.304 52.508 54.840 -0.047 0.000 0.810 107 L CB -0.560 41.464 42.059 -0.059 0.000 1.153 107 L HN -0.761 7.228 8.230 -0.089 0.187 0.439 108 P HA 0.049 4.455 4.420 -0.023 0.000 0.274 108 P C 0.208 177.494 177.300 -0.024 0.000 1.264 108 P CA -0.703 62.384 63.100 -0.022 0.000 0.795 108 P CB 0.936 32.628 31.700 -0.013 0.000 1.064 109 E N 0.940 121.128 120.200 -0.020 0.000 2.049 109 E HA -0.456 3.880 4.350 -0.023 0.000 0.198 109 E C 2.163 178.753 176.600 -0.017 0.000 1.007 109 E CA 4.234 60.622 56.400 -0.019 0.000 0.809 109 E CB -0.388 29.303 29.700 -0.015 0.000 0.749 109 E HN 0.416 8.765 8.360 -0.017 0.000 0.450 110 E N -2.638 117.554 120.200 -0.013 0.000 2.086 110 E HA -0.391 3.954 4.350 -0.008 0.000 0.200 110 E C 2.393 178.987 176.600 -0.011 0.000 1.012 110 E CA 3.367 59.761 56.400 -0.009 0.000 0.812 110 E CB -0.381 29.316 29.700 -0.006 0.000 0.743 110 E HN 0.389 8.742 8.360 -0.011 0.000 0.453 111 K N -2.009 118.384 120.400 -0.013 0.000 2.025 111 K HA -0.242 4.074 4.320 -0.007 0.000 0.207 111 K C 2.793 179.380 176.600 -0.022 0.000 1.049 111 K CA 2.627 58.906 56.287 -0.014 0.000 0.933 111 K CB -0.452 32.039 32.500 -0.015 0.000 0.714 111 K HN -0.765 7.467 8.250 -0.014 0.010 0.438 112 R N -0.780 119.701 120.500 -0.032 0.000 2.091 112 R HA -0.367 3.941 4.340 -0.054 0.000 0.238 112 R C 2.487 178.769 176.300 -0.029 0.000 1.136 112 R CA 3.419 59.494 56.100 -0.042 0.000 0.959 112 R CB -0.189 30.082 30.300 -0.048 0.000 0.856 112 R HN -0.127 8.125 8.270 -0.031 0.000 0.437 113 K N -2.443 117.945 120.400 -0.021 0.000 2.152 113 K HA -0.264 4.046 4.320 -0.016 0.000 0.206 113 K C 2.313 178.906 176.600 -0.011 0.000 1.048 113 K CA 2.063 58.340 56.287 -0.015 0.000 0.933 113 K CB -0.655 31.837 32.500 -0.012 0.000 0.721 113 K HN -0.204 8.033 8.250 -0.021 0.000 0.447 114 L N -1.808 119.409 121.223 -0.009 0.000 2.044 114 L HA -0.249 4.090 4.340 -0.002 0.000 0.205 114 L C 2.598 179.467 176.870 -0.002 0.000 1.075 114 L CA 2.494 57.332 54.840 -0.004 0.000 0.747 114 L CB -0.078 41.981 42.059 -0.001 0.000 0.903 114 L HN -0.706 7.397 8.230 -0.011 0.120 0.435 115 L N -2.422 118.798 121.223 -0.005 0.000 2.201 115 L HA -0.290 4.058 4.340 0.013 0.000 0.212 115 L C 2.309 179.180 176.870 0.003 0.000 1.105 115 L CA 2.555 57.396 54.840 0.002 0.000 0.775 115 L CB -0.629 41.423 42.059 -0.012 0.000 0.913 115 L HN -0.748 7.475 8.230 -0.012 0.000 0.440 116 V N -1.123 118.787 119.914 -0.007 0.000 2.626 116 V HA -0.351 3.767 4.120 -0.003 0.000 0.252 116 V C 1.443 177.537 176.094 0.000 0.000 1.067 116 V CA 3.077 65.374 62.300 -0.005 0.000 1.081 116 V CB -0.827 30.990 31.823 -0.011 0.000 0.686 116 V HN -0.345 7.809 8.190 -0.012 0.028 0.468 117 Q N -1.293 118.507 119.800 0.000 0.000 2.245 117 Q HA -0.151 4.189 4.340 0.001 0.000 0.201 117 Q C 0.306 176.308 176.000 0.004 0.000 0.955 117 Q CA 0.779 56.583 55.803 0.001 0.000 0.870 117 Q CB 0.338 29.076 28.738 0.001 0.000 0.945 117 Q HN -0.493 7.638 8.270 -0.001 0.139 0.461 118 L N 0.000 121.227 121.223 0.007 0.000 2.949 118 L HA 0.000 4.343 4.340 0.005 0.000 0.249 118 L CA 0.000 54.845 54.840 0.008 0.000 0.813 118 L CB 0.000 42.067 42.059 0.013 0.000 0.961 118 L HN 0.000 8.092 8.230 0.008 0.143 0.502