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 1z2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE DGTcVNTNSQ ITANSQcVKS TATNcYIDNS QLVDTSIcTR SQYSDANVKK DATA SEQUENCE SVTTDcNIDK SQVYLTTcTG SQYNGIYIRS STTTGTSISG PGcSISTcTI DATA SEQUENCE TRGVATPAAA cKISGcSLSA M 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 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 G N -1.370 107.426 108.800 -0.006 0.000 2.490 2 G HA2 0.083 4.042 3.960 -0.002 0.000 0.308 2 G HA3 0.083 4.161 3.960 -0.002 -0.119 0.308 2 G C -0.941 173.955 174.900 -0.007 0.000 1.286 2 G CA 0.504 45.602 45.100 -0.004 0.000 0.825 2 G HN -0.004 8.280 8.290 -0.010 0.000 0.479 3 T N -0.904 113.647 114.554 -0.005 0.000 3.802 3 T HA -0.039 4.306 4.350 -0.008 0.000 0.243 3 T C -0.257 174.436 174.700 -0.012 0.000 0.934 3 T CA -0.569 61.527 62.100 -0.007 0.000 0.931 3 T CB -1.603 67.263 68.868 -0.003 0.000 1.167 3 T HN 0.004 8.243 8.240 -0.002 0.000 0.655 4 c N 1.506 120.095 118.600 -0.017 0.000 2.665 4 c HA -0.216 4.443 4.570 -0.027 -0.104 0.416 4 c C 1.041 175.114 174.090 -0.028 0.000 1.305 4 c CA 1.005 57.318 56.329 -0.027 0.000 1.903 4 c CB -0.270 42.219 42.510 -0.035 0.000 2.704 4 c HN -0.137 7.976 8.230 -0.016 0.107 0.629 5 V N 5.312 125.206 119.914 -0.033 0.000 2.446 5 V HA 0.156 4.258 4.120 -0.030 0.000 0.257 5 V C -1.980 174.086 176.094 -0.047 0.000 1.036 5 V CA -0.719 61.561 62.300 -0.033 0.000 1.196 5 V CB -0.361 31.447 31.823 -0.026 0.000 1.446 5 V HN 0.792 8.960 8.190 -0.036 0.000 0.558 6 N N 2.390 121.058 118.700 -0.054 0.000 2.458 6 N HA 0.093 4.913 4.740 -0.085 -0.131 0.270 6 N C 0.812 176.283 175.510 -0.064 0.000 1.102 6 N CA 0.117 53.125 53.050 -0.071 0.000 0.967 6 N CB 0.827 39.268 38.487 -0.077 0.000 1.078 6 N HN -0.348 8.004 8.380 -0.046 0.000 0.471 7 T N 4.165 118.676 114.554 -0.073 0.000 2.755 7 T HA -0.070 4.250 4.350 -0.050 0.000 0.251 7 T C 0.575 175.234 174.700 -0.068 0.000 1.044 7 T CA 2.422 64.484 62.100 -0.063 0.000 1.154 7 T CB 0.854 69.684 68.868 -0.063 0.000 0.866 7 T HN 0.455 8.643 8.240 -0.087 0.000 0.416 8 N N -0.623 118.021 118.700 -0.093 0.000 1.958 8 N HA 0.071 4.763 4.740 -0.079 0.000 0.223 8 N C -0.334 175.084 175.510 -0.154 0.000 1.395 8 N CA -0.202 52.789 53.050 -0.098 0.000 0.737 8 N CB 1.646 40.086 38.487 -0.078 0.000 1.155 8 N HN -0.301 8.042 8.380 -0.109 -0.029 0.529 9 S N 2.065 117.647 115.700 -0.197 0.000 2.596 9 S HA -0.083 4.195 4.470 -0.442 -0.073 0.260 9 S C -0.996 173.459 174.600 -0.242 0.000 1.336 9 S CA 1.671 59.690 58.200 -0.303 0.000 0.993 9 S CB 0.822 63.848 63.200 -0.290 0.000 0.923 9 S HN -0.009 8.558 8.310 -0.162 -0.355 0.567 10 Q N 1.875 121.500 119.800 -0.290 0.000 2.256 10 Q HA 0.257 4.541 4.340 -0.094 0.000 0.257 10 Q C -1.790 174.137 176.000 -0.122 0.000 0.936 10 Q CA -0.619 55.102 55.803 -0.138 0.000 0.903 10 Q CB 2.077 30.799 28.738 -0.027 0.000 1.263 10 Q HN 0.601 8.481 8.270 -0.467 0.110 0.440 11 I N 6.035 126.560 120.570 -0.075 0.000 2.500 11 I HA 0.414 4.715 4.170 -0.060 -0.167 0.286 11 I C 0.011 176.114 176.117 -0.023 0.000 1.063 11 I CA -1.519 59.746 61.300 -0.057 0.000 1.062 11 I CB 2.598 40.557 38.000 -0.068 0.000 1.223 11 I HN 0.360 8.536 8.210 -0.057 0.000 0.435 12 T N 4.807 119.359 114.554 -0.004 0.000 2.748 12 T HA 0.046 4.400 4.350 0.008 0.000 0.304 12 T C 1.630 176.333 174.700 0.004 0.000 1.041 12 T CA -1.053 61.051 62.100 0.007 0.000 1.033 12 T CB 1.016 69.895 68.868 0.019 0.000 0.995 12 T HN 0.113 8.352 8.240 -0.001 0.000 0.536 13 A N 1.600 124.424 122.820 0.006 0.000 2.024 13 A HA -0.196 4.125 4.320 0.002 0.000 0.220 13 A C 0.852 178.440 177.584 0.007 0.000 1.164 13 A CA 2.612 54.652 52.037 0.005 0.000 0.643 13 A CB -0.497 18.507 19.000 0.007 0.000 0.806 13 A HN 0.442 8.597 8.150 0.009 0.000 0.451 14 N N -4.507 114.199 118.700 0.012 0.000 2.184 14 N HA 0.093 4.841 4.740 0.013 0.000 0.206 14 N C -0.647 174.874 175.510 0.018 0.000 1.151 14 N CA -0.497 52.562 53.050 0.015 0.000 0.878 14 N CB 0.886 39.383 38.487 0.017 0.000 1.014 14 N HN 0.050 8.398 8.380 0.013 0.039 0.512 15 S N 0.652 116.362 115.700 0.016 0.000 2.617 15 S HA -0.035 4.547 4.470 0.029 -0.095 0.259 15 S C -1.290 173.317 174.600 0.011 0.000 1.301 15 S CA 2.245 60.456 58.200 0.019 0.000 0.984 15 S CB 0.875 64.082 63.200 0.012 0.000 0.954 15 S HN -0.592 7.595 8.310 0.012 0.130 0.572 16 Q N 0.680 120.487 119.800 0.012 0.000 2.391 16 Q HA 0.259 4.599 4.340 -0.000 0.000 0.279 16 Q C -2.268 173.734 176.000 0.002 0.000 1.028 16 Q CA -0.857 54.950 55.803 0.007 0.000 0.836 16 Q CB 4.193 32.939 28.738 0.014 0.000 1.414 16 Q HN 0.431 8.714 8.270 0.021 0.000 0.397 17 c N 1.277 119.873 118.600 -0.007 0.000 2.626 17 c HA 1.032 5.828 4.570 -0.001 -0.226 0.310 17 c C -2.136 171.951 174.090 -0.005 0.000 1.191 17 c CA -3.442 52.880 56.329 -0.011 0.000 1.517 17 c CB 2.730 45.219 42.510 -0.034 0.000 2.102 17 c HN 0.618 8.843 8.230 -0.009 0.000 0.479 18 V N -0.275 119.639 119.914 0.000 0.000 2.711 18 V HA 0.317 4.517 4.120 -0.000 -0.080 0.304 18 V C -0.561 175.535 176.094 0.004 0.000 1.097 18 V CA -0.873 61.429 62.300 0.003 0.000 0.906 18 V CB 4.278 36.107 31.823 0.010 0.000 1.015 18 V HN 0.058 8.250 8.190 0.004 0.000 0.427 19 K N 1.586 121.987 120.400 0.001 0.000 3.264 19 K HA -0.451 3.963 4.320 -0.003 -0.096 0.267 19 K C -1.215 175.385 176.600 0.001 0.000 0.886 19 K CA 1.348 57.636 56.287 0.001 0.000 0.665 19 K CB -2.941 29.562 32.500 0.005 0.000 1.447 19 K HN 0.576 8.757 8.250 -0.001 0.069 0.464 20 S N -2.631 113.066 115.700 -0.006 0.000 2.588 20 S HA 0.649 5.178 4.470 -0.002 -0.060 0.275 20 S C -1.592 172.994 174.600 -0.022 0.000 1.130 20 S CA -0.412 57.784 58.200 -0.007 0.000 0.855 20 S CB 5.060 68.260 63.200 0.000 0.000 1.116 20 S HN -0.710 7.593 8.310 -0.010 0.001 0.472 21 T N 3.824 118.362 114.554 -0.026 0.000 2.856 21 T HA 0.443 4.954 4.350 -0.043 -0.187 0.283 21 T C -1.968 172.694 174.700 -0.063 0.000 1.008 21 T CA -1.027 61.049 62.100 -0.040 0.000 0.997 21 T CB 2.090 70.941 68.868 -0.029 0.000 0.992 21 T HN 0.571 8.802 8.240 -0.017 0.000 0.454 22 A N 4.341 127.109 122.820 -0.085 0.000 2.381 22 A HA 0.617 4.983 4.320 -0.137 -0.128 0.299 22 A C -2.133 175.377 177.584 -0.125 0.000 1.049 22 A CA -0.996 50.964 52.037 -0.129 0.000 0.715 22 A CB 3.246 22.147 19.000 -0.164 0.000 1.222 22 A HN 0.524 8.629 8.150 -0.076 0.000 0.428 23 T N 6.683 121.159 114.554 -0.131 0.000 2.912 23 T HA 0.629 4.913 4.350 -0.109 0.000 0.326 23 T C -0.363 174.244 174.700 -0.154 0.000 1.080 23 T CA -1.893 60.138 62.100 -0.115 0.000 1.000 23 T CB 1.158 69.981 68.868 -0.074 0.000 1.008 23 T HN 0.578 8.633 8.240 -0.133 0.105 0.473 24 N N 3.407 121.987 118.700 -0.201 0.000 2.721 24 N HA -0.489 4.123 4.740 -0.342 -0.078 0.249 24 N C -1.539 173.669 175.510 -0.502 0.000 1.072 24 N CA 1.606 54.480 53.050 -0.295 0.000 0.710 24 N CB -0.499 37.902 38.487 -0.144 0.000 0.993 24 N HN 0.315 8.584 8.380 -0.185 0.000 0.547 25 c N -3.363 114.941 118.600 -0.494 0.000 2.470 25 c HA 0.326 4.804 4.570 -0.331 -0.107 0.350 25 c C -0.327 173.284 174.090 -0.798 0.000 1.341 25 c CA 0.087 56.119 56.329 -0.496 0.000 2.440 25 c CB 1.356 43.621 42.510 -0.408 0.000 2.295 25 c HN -0.355 7.630 8.230 -0.404 0.002 0.645 26 Y N -2.474 117.741 120.300 -0.142 0.000 2.402 26 Y HA 0.215 4.810 4.550 -0.085 -0.096 0.325 26 Y C -1.610 174.226 175.900 -0.106 0.000 1.009 26 Y CA -1.405 56.639 58.100 -0.094 0.000 1.278 26 Y CB 0.939 39.370 38.460 -0.048 0.000 1.105 26 Y HN 0.788 9.011 8.280 -0.094 0.000 0.476 27 I N 3.945 124.489 120.570 -0.043 0.000 2.359 27 I HA 0.315 4.590 4.170 -0.022 -0.118 0.284 27 I C -1.915 174.219 176.117 0.027 0.000 1.018 27 I CA -2.381 58.884 61.300 -0.058 0.000 1.173 27 I CB 0.105 38.000 38.000 -0.175 0.000 1.326 27 I HN 0.654 8.708 8.210 -0.078 0.110 0.462 28 D N 7.602 128.047 120.400 0.074 0.000 2.408 28 D HA 0.388 5.057 4.640 0.049 0.000 0.243 28 D C 0.221 176.560 176.300 0.065 0.000 1.075 28 D CA -1.485 52.553 54.000 0.064 0.000 0.832 28 D CB 2.884 43.724 40.800 0.067 0.000 1.162 28 D HN 0.622 8.951 8.370 0.111 0.108 0.515 29 N N 6.025 124.754 118.700 0.049 0.000 2.693 29 N HA -0.453 4.309 4.740 0.037 0.000 0.250 29 N C -1.635 173.909 175.510 0.058 0.000 1.033 29 N CA 1.715 54.792 53.050 0.045 0.000 0.747 29 N CB -0.721 37.789 38.487 0.039 0.000 0.964 29 N HN 0.171 8.575 8.380 0.039 0.000 0.540 30 S N -2.823 112.921 115.700 0.073 0.000 2.677 30 S HA 0.706 5.361 4.470 0.089 -0.131 0.304 30 S C -1.752 172.906 174.600 0.098 0.000 1.108 30 S CA -0.586 57.680 58.200 0.109 0.000 0.944 30 S CB 4.455 67.778 63.200 0.205 0.000 1.127 30 S HN -0.222 8.112 8.310 0.063 0.013 0.511 31 Q N 0.268 120.138 119.800 0.117 0.000 2.310 31 Q HA 0.617 5.186 4.340 0.060 -0.193 0.270 31 Q C -1.774 174.299 176.000 0.123 0.000 1.025 31 Q CA -0.876 54.976 55.803 0.081 0.000 0.772 31 Q CB 3.314 32.079 28.738 0.045 0.000 1.253 31 Q HN 0.634 8.980 8.270 0.126 0.000 0.450 32 L N 7.178 128.457 121.223 0.095 0.000 2.366 32 L HA 0.429 4.881 4.340 0.186 0.000 0.266 32 L C -2.923 173.975 176.870 0.047 0.000 1.010 32 L CA -0.600 54.304 54.840 0.108 0.000 0.879 32 L CB 1.831 43.911 42.059 0.035 0.000 1.228 32 L HN 0.790 9.052 8.230 0.053 0.000 0.439 33 V N 0.510 120.447 119.914 0.039 0.000 3.102 33 V HA 0.882 5.204 4.120 0.021 -0.189 0.312 33 V C -0.915 175.194 176.094 0.025 0.000 1.135 33 V CA -3.459 58.856 62.300 0.026 0.000 1.022 33 V CB 4.104 35.943 31.823 0.027 0.000 1.056 33 V HN 0.667 8.880 8.190 0.037 0.000 0.436 34 D N 1.778 122.192 120.400 0.024 0.000 3.082 34 D HA -0.373 4.280 4.640 0.022 0.000 0.234 34 D C -0.500 175.815 176.300 0.024 0.000 1.159 34 D CA 1.517 55.533 54.000 0.026 0.000 0.875 34 D CB -0.881 39.941 40.800 0.037 0.000 0.946 34 D HN 0.139 8.521 8.370 0.021 0.000 0.411 35 T N -3.114 111.450 114.554 0.018 0.000 3.996 35 T HA -0.551 3.919 4.350 0.010 -0.113 0.348 35 T C -0.259 174.452 174.700 0.020 0.000 0.757 35 T CA 1.374 63.483 62.100 0.015 0.000 1.898 35 T CB -1.406 67.471 68.868 0.015 0.000 1.861 35 T HN 0.181 8.335 8.240 0.014 0.095 0.821 36 S N 0.366 116.080 115.700 0.024 0.000 2.592 36 S HA 0.271 5.006 4.470 0.036 -0.243 0.271 36 S C -0.892 173.726 174.600 0.029 0.000 1.326 36 S CA 1.614 59.837 58.200 0.037 0.000 1.024 36 S CB 1.714 64.952 63.200 0.062 0.000 0.921 36 S HN -0.481 7.832 8.310 0.022 0.010 0.527 37 I N 0.655 121.248 120.570 0.038 0.000 2.534 37 I HA 0.704 5.094 4.170 -0.004 -0.223 0.288 37 I C -1.635 174.502 176.117 0.032 0.000 1.077 37 I CA -1.365 59.944 61.300 0.016 0.000 1.051 37 I CB 3.822 41.828 38.000 0.010 0.000 1.234 37 I HN 0.755 8.998 8.210 0.056 0.000 0.425 38 c N 4.968 123.560 118.600 -0.013 0.000 2.634 38 c HA 1.138 5.930 4.570 0.049 -0.193 0.313 38 c C -1.209 172.846 174.090 -0.058 0.000 1.198 38 c CA -3.290 53.026 56.329 -0.023 0.000 1.605 38 c CB 3.889 46.307 42.510 -0.152 0.000 2.196 38 c HN 0.600 8.800 8.230 -0.048 0.000 0.486 39 T N 3.501 118.034 114.554 -0.035 0.000 3.011 39 T HA 0.584 5.090 4.350 -0.065 -0.195 0.303 39 T C -0.053 174.634 174.700 -0.023 0.000 0.997 39 T CA -0.457 61.619 62.100 -0.039 0.000 1.007 39 T CB 2.659 71.516 68.868 -0.019 0.000 1.017 39 T HN 0.403 8.643 8.240 0.001 0.000 0.443 40 R N 3.489 123.968 120.500 -0.035 0.000 3.484 40 R HA -0.494 4.090 4.340 0.021 -0.232 0.260 40 R C -1.715 174.632 176.300 0.079 0.000 1.053 40 R CA 1.306 57.422 56.100 0.027 0.000 0.703 40 R CB -2.222 28.105 30.300 0.044 0.000 1.089 40 R HN 0.917 9.142 8.270 -0.075 0.000 0.459 41 S N -2.685 113.048 115.700 0.055 0.000 2.621 41 S HA 0.592 5.235 4.470 0.109 -0.108 0.302 41 S C -1.444 173.255 174.600 0.165 0.000 1.093 41 S CA -1.088 57.180 58.200 0.113 0.000 1.017 41 S CB 3.734 67.028 63.200 0.158 0.000 1.077 41 S HN -0.443 7.835 8.310 -0.028 0.015 0.517 42 Q N 2.996 122.924 119.800 0.212 0.000 2.307 42 Q HA 0.666 5.335 4.340 0.240 -0.185 0.262 42 Q C -1.395 174.821 176.000 0.359 0.000 0.961 42 Q CA -1.681 54.258 55.803 0.227 0.000 0.882 42 Q CB 2.265 31.080 28.738 0.128 0.000 1.264 42 Q HN 0.716 8.982 8.270 0.171 0.106 0.446 43 Y N 7.270 127.592 120.300 0.036 0.000 2.393 43 Y HA 0.737 5.465 4.550 0.005 -0.175 0.341 43 Y C -0.398 175.516 175.900 0.025 0.000 0.988 43 Y CA -3.623 54.486 58.100 0.015 0.000 1.078 43 Y CB 2.941 41.402 38.460 0.002 0.000 1.203 43 Y HN 1.067 9.494 8.280 0.245 0.000 0.453 44 S N 2.948 118.747 115.700 0.164 0.000 2.736 44 S HA 0.442 5.149 4.470 0.103 -0.175 0.285 44 S C -1.073 173.570 174.600 0.073 0.000 1.163 44 S CA -0.818 57.443 58.200 0.101 0.000 1.025 44 S CB 2.224 65.467 63.200 0.072 0.000 1.030 44 S HN 0.857 9.242 8.310 0.125 0.000 0.486 45 D N 4.133 124.573 120.400 0.067 0.000 2.737 45 D HA -0.471 4.420 4.640 0.051 -0.220 0.233 45 D C -1.936 174.389 176.300 0.041 0.000 1.155 45 D CA 1.563 55.593 54.000 0.051 0.000 0.667 45 D CB -0.369 40.455 40.800 0.040 0.000 1.060 45 D HN 0.516 8.931 8.370 0.075 0.000 0.427 46 A N -3.367 119.479 122.820 0.044 0.000 2.387 46 A HA 0.613 5.024 4.320 -0.011 -0.097 0.303 46 A C -2.355 175.220 177.584 -0.015 0.000 1.145 46 A CA -1.651 50.383 52.037 -0.006 0.000 0.801 46 A CB 4.203 23.168 19.000 -0.058 0.000 1.342 46 A HN -0.087 8.101 8.150 0.079 0.010 0.440 47 N N -1.227 117.418 118.700 -0.091 0.000 2.258 47 N HA 0.649 5.530 4.740 -0.038 -0.164 0.299 47 N C -2.072 173.278 175.510 -0.266 0.000 1.047 47 N CA -0.848 52.132 53.050 -0.117 0.000 0.814 47 N CB 4.201 42.631 38.487 -0.094 0.000 1.413 47 N HN 0.316 8.619 8.380 -0.129 0.000 0.478 48 V N 3.621 123.411 119.914 -0.206 0.000 2.760 48 V HA 0.479 4.539 4.120 -0.413 -0.188 0.309 48 V C -2.195 173.803 176.094 -0.161 0.000 1.077 48 V CA -1.092 61.057 62.300 -0.251 0.000 0.910 48 V CB 4.102 35.816 31.823 -0.182 0.000 1.008 48 V HN 0.710 8.854 8.190 -0.077 0.000 0.424 49 K N 4.328 124.599 120.400 -0.216 0.000 2.443 49 K HA 0.739 5.270 4.320 -0.026 -0.227 0.252 49 K C 0.040 176.629 176.600 -0.020 0.000 0.933 49 K CA -2.080 54.161 56.287 -0.076 0.000 0.792 49 K CB 3.603 36.094 32.500 -0.014 0.000 1.185 49 K HN 0.642 8.686 8.250 -0.343 0.000 0.425 50 K N 5.655 126.066 120.400 0.018 0.000 2.938 50 K HA -0.435 4.124 4.320 0.026 -0.224 0.250 50 K C -1.546 175.068 176.600 0.023 0.000 0.939 50 K CA 1.425 57.728 56.287 0.028 0.000 0.694 50 K CB -1.355 31.170 32.500 0.041 0.000 1.267 50 K HN 0.246 8.509 8.250 0.021 0.000 0.483 51 S N -3.335 112.375 115.700 0.017 0.000 2.664 51 S HA 0.483 5.039 4.470 0.024 -0.072 0.304 51 S C -1.660 172.963 174.600 0.038 0.000 1.099 51 S CA -0.418 57.795 58.200 0.021 0.000 1.003 51 S CB 3.210 66.408 63.200 -0.003 0.000 1.092 51 S HN -0.770 7.540 8.310 0.017 0.011 0.525 52 V N 3.077 123.014 119.914 0.039 0.000 2.407 52 V HA 0.563 4.895 4.120 0.042 -0.187 0.291 52 V C -0.944 175.174 176.094 0.041 0.000 1.018 52 V CA -0.717 61.606 62.300 0.038 0.000 0.842 52 V CB 1.341 33.180 31.823 0.026 0.000 0.996 52 V HN 0.676 8.889 8.190 0.038 0.000 0.426 53 T N 10.943 125.529 114.554 0.053 0.000 2.881 53 T HA 0.702 5.265 4.350 0.013 -0.205 0.290 53 T C -1.364 173.358 174.700 0.037 0.000 1.000 53 T CA -0.621 61.506 62.100 0.046 0.000 0.978 53 T CB 3.093 72.023 68.868 0.103 0.000 0.997 53 T HN 0.949 9.232 8.240 0.071 0.000 0.443 54 T N 8.329 122.888 114.554 0.008 0.000 2.928 54 T HA 0.489 5.047 4.350 0.011 -0.202 0.296 54 T C -1.293 173.403 174.700 -0.006 0.000 1.000 54 T CA -0.501 61.601 62.100 0.004 0.000 0.989 54 T CB 2.520 71.389 68.868 0.001 0.000 1.005 54 T HN 0.726 8.854 8.240 -0.012 0.105 0.442 55 D N 4.399 124.803 120.400 0.007 0.000 2.708 55 D HA -0.480 4.391 4.640 0.025 -0.215 0.236 55 D C -1.444 174.845 176.300 -0.017 0.000 1.146 55 D CA 1.703 55.706 54.000 0.006 0.000 0.662 55 D CB -0.664 40.137 40.800 0.002 0.000 1.059 55 D HN 0.145 8.525 8.370 0.016 0.000 0.428 56 c N -3.870 114.717 118.600 -0.022 0.000 2.505 56 c HA 0.728 5.371 4.570 -0.120 -0.145 0.358 56 c C -1.428 172.635 174.090 -0.046 0.000 1.226 56 c CA -1.539 54.732 56.329 -0.097 0.000 1.900 56 c CB 4.387 46.763 42.510 -0.223 0.000 2.306 56 c HN -0.282 7.960 8.230 0.020 0.000 0.512 57 N N 0.685 119.324 118.700 -0.101 0.000 2.504 57 N HA 0.545 5.464 4.740 0.028 -0.162 0.280 57 N C -1.912 173.551 175.510 -0.078 0.000 1.052 57 N CA -0.417 52.611 53.050 -0.036 0.000 0.887 57 N CB 2.047 40.521 38.487 -0.021 0.000 1.323 57 N HN 0.205 8.469 8.380 -0.194 0.000 0.509 58 I N 6.593 127.136 120.570 -0.045 0.000 2.437 58 I HA 0.329 4.647 4.170 -0.021 -0.160 0.279 58 I C -2.597 173.520 176.117 -0.000 0.000 1.028 58 I CA -0.836 60.421 61.300 -0.072 0.000 1.142 58 I CB 1.830 39.663 38.000 -0.278 0.000 1.266 58 I HN 0.961 9.192 8.210 0.035 0.000 0.461 59 D N 7.404 127.824 120.400 0.034 0.000 2.391 59 D HA 0.584 5.433 4.640 0.040 -0.185 0.245 59 D C 0.018 176.340 176.300 0.037 0.000 1.069 59 D CA -1.982 52.040 54.000 0.038 0.000 0.831 59 D CB 3.120 43.943 40.800 0.038 0.000 1.204 59 D HN 0.845 9.139 8.370 0.057 0.110 0.503 60 K N 3.577 123.996 120.400 0.031 0.000 3.003 60 K HA -0.458 4.112 4.320 0.029 -0.233 0.257 60 K C -1.460 175.157 176.600 0.028 0.000 0.958 60 K CA 1.510 57.815 56.287 0.030 0.000 0.707 60 K CB -1.879 30.640 32.500 0.033 0.000 1.279 60 K HN 0.636 8.906 8.250 0.034 0.000 0.479 61 S N -3.913 111.793 115.700 0.009 0.000 2.689 61 S HA 0.762 5.370 4.470 0.020 -0.126 0.306 61 S C -1.368 173.193 174.600 -0.066 0.000 1.104 61 S CA -1.061 57.136 58.200 -0.005 0.000 0.973 61 S CB 4.443 67.654 63.200 0.018 0.000 1.121 61 S HN -0.393 7.901 8.310 -0.004 0.014 0.523 62 Q N 0.623 120.357 119.800 -0.110 0.000 2.337 62 Q HA 0.751 5.102 4.340 -0.310 -0.197 0.270 62 Q C -1.687 174.010 176.000 -0.505 0.000 1.043 62 Q CA -0.903 54.739 55.803 -0.268 0.000 0.794 62 Q CB 3.757 32.475 28.738 -0.033 0.000 1.281 62 Q HN 0.674 8.899 8.270 -0.074 0.000 0.446 63 V N 2.070 121.520 119.914 -0.773 0.000 2.686 63 V HA 0.742 4.773 4.120 -0.454 -0.184 0.306 63 V C -1.585 173.986 176.094 -0.872 0.000 1.065 63 V CA -1.679 60.260 62.300 -0.603 0.000 0.894 63 V CB 3.259 34.906 31.823 -0.294 0.000 1.004 63 V HN 0.674 8.389 8.190 -0.792 0.000 0.424 64 Y N 3.136 123.314 120.300 -0.204 0.000 2.386 64 Y HA 0.440 5.094 4.550 -0.101 -0.165 0.334 64 Y C 0.602 176.453 175.900 -0.082 0.000 1.002 64 Y CA -1.961 56.056 58.100 -0.140 0.000 1.068 64 Y CB 3.218 41.571 38.460 -0.179 0.000 1.203 64 Y HN 0.624 8.820 8.280 -0.141 0.000 0.443 65 L N 2.977 124.243 121.223 0.073 0.000 3.829 65 L HA -0.405 4.116 4.340 0.040 -0.156 0.440 65 L C -1.376 175.517 176.870 0.038 0.000 1.192 65 L CA 0.981 55.852 54.840 0.052 0.000 0.848 65 L CB -1.630 40.465 42.059 0.060 0.000 1.744 65 L HN 0.623 8.887 8.230 0.058 0.000 0.920 66 T N 0.858 115.429 114.554 0.029 0.000 2.942 66 T HA 0.607 5.126 4.350 0.038 -0.147 0.289 66 T C -1.346 173.387 174.700 0.055 0.000 1.044 66 T CA -0.382 61.742 62.100 0.040 0.000 1.023 66 T CB 3.194 72.079 68.868 0.028 0.000 1.123 66 T HN -0.199 8.039 8.240 0.014 0.011 0.512 67 T N 5.211 119.807 114.554 0.069 0.000 2.977 67 T HA 0.549 5.146 4.350 0.048 -0.217 0.346 67 T C -1.884 172.862 174.700 0.077 0.000 1.140 67 T CA -0.417 61.718 62.100 0.059 0.000 1.040 67 T CB -0.092 68.802 68.868 0.042 0.000 1.046 67 T HN 0.449 8.733 8.240 0.073 0.000 0.494 68 c N 8.429 127.064 118.600 0.059 0.000 2.347 68 c HA 0.662 5.269 4.570 0.062 0.000 0.353 68 c C -1.161 172.912 174.090 -0.029 0.000 1.273 68 c CA -1.838 54.491 56.329 -0.001 0.000 1.861 68 c CB 0.756 43.164 42.510 -0.170 0.000 2.420 68 c HN 0.548 8.805 8.230 0.044 0.000 0.542 69 T N 10.707 125.245 114.554 -0.027 0.000 2.906 69 T HA 0.338 4.816 4.350 -0.022 -0.141 0.302 69 T C 0.132 174.813 174.700 -0.032 0.000 1.002 69 T CA -0.656 61.432 62.100 -0.020 0.000 0.988 69 T CB 1.828 70.698 68.868 0.002 0.000 0.972 69 T HN 0.787 9.021 8.240 -0.010 0.000 0.447 70 G N 7.835 116.611 108.800 -0.040 0.000 2.283 70 G HA2 -0.528 3.596 3.960 -0.032 0.000 0.280 70 G HA3 -0.528 3.421 3.960 -0.019 0.000 0.280 70 G C -1.192 173.680 174.900 -0.048 0.000 1.029 70 G CA 1.143 46.223 45.100 -0.034 0.000 0.840 70 G HN 0.919 9.186 8.290 -0.038 0.000 0.505 71 S N -1.276 114.365 115.700 -0.099 0.000 2.638 71 S HA 0.730 5.337 4.470 -0.045 -0.163 0.302 71 S C -1.568 172.918 174.600 -0.189 0.000 1.096 71 S CA -1.050 57.085 58.200 -0.108 0.000 0.953 71 S CB 4.200 67.352 63.200 -0.081 0.000 1.107 71 S HN -0.741 7.475 8.310 -0.138 0.010 0.503 72 Q N -0.241 119.499 119.800 -0.101 0.000 2.353 72 Q HA 0.809 5.250 4.340 -0.160 -0.197 0.268 72 Q C -1.062 174.993 176.000 0.092 0.000 1.045 72 Q CA -1.304 54.455 55.803 -0.073 0.000 0.811 72 Q CB 3.406 32.142 28.738 -0.005 0.000 1.305 72 Q HN 0.511 8.663 8.270 -0.012 0.111 0.447 73 Y N 1.865 122.148 120.300 -0.027 0.000 2.364 73 Y HA 0.511 5.183 4.550 -0.023 -0.135 0.340 73 Y C -1.145 174.739 175.900 -0.027 0.000 0.975 73 Y CA -3.938 54.141 58.100 -0.035 0.000 1.089 73 Y CB 2.268 40.685 38.460 -0.071 0.000 1.192 73 Y HN 1.146 9.308 8.280 -0.019 0.106 0.454 74 N N 2.362 121.147 118.700 0.141 0.000 2.581 74 N HA 0.272 5.219 4.740 0.071 -0.164 0.279 74 N C -0.197 175.346 175.510 0.056 0.000 1.124 74 N CA -0.651 52.445 53.050 0.078 0.000 0.833 74 N CB 1.990 40.513 38.487 0.060 0.000 1.338 74 N HN 0.487 8.947 8.380 0.134 0.000 0.533 75 G N 6.335 115.164 108.800 0.048 0.000 2.272 75 G HA2 -0.436 3.747 3.960 0.041 0.000 0.280 75 G HA3 -0.436 3.546 3.960 0.036 0.000 0.280 75 G C -1.819 173.105 174.900 0.040 0.000 1.067 75 G CA 0.964 46.089 45.100 0.040 0.000 0.902 75 G HN 0.684 9.004 8.290 0.051 0.000 0.500 76 I N -6.383 114.206 120.570 0.032 0.000 3.067 76 I HA 0.802 5.133 4.170 0.044 -0.135 0.312 76 I C -2.727 173.427 176.117 0.063 0.000 1.073 76 I CA -3.268 58.043 61.300 0.018 0.000 1.016 76 I CB 3.909 41.870 38.000 -0.066 0.000 1.227 76 I HN -0.444 7.784 8.210 0.029 0.000 0.456 77 Y N 3.250 123.515 120.300 -0.059 0.000 2.331 77 Y HA 0.761 5.518 4.550 0.019 -0.194 0.334 77 Y C -2.549 173.320 175.900 -0.053 0.000 0.960 77 Y CA -2.018 56.077 58.100 -0.008 0.000 1.130 77 Y CB 2.853 41.335 38.460 0.036 0.000 1.164 77 Y HN 0.381 8.648 8.280 0.152 0.105 0.458 78 I N 7.849 128.284 120.570 -0.225 0.000 2.569 78 I HA 0.883 5.248 4.170 -0.045 -0.222 0.290 78 I C -3.128 172.909 176.117 -0.134 0.000 1.088 78 I CA -2.281 58.909 61.300 -0.183 0.000 1.047 78 I CB 4.028 41.788 38.000 -0.400 0.000 1.237 78 I HN 0.812 8.788 8.210 -0.390 0.000 0.421 79 R N 5.806 126.293 120.500 -0.022 0.000 2.673 79 R HA 0.878 5.479 4.340 0.059 -0.226 0.281 79 R C 0.201 176.517 176.300 0.027 0.000 0.991 79 R CA -2.196 53.924 56.100 0.033 0.000 0.896 79 R CB 3.357 33.684 30.300 0.046 0.000 1.201 79 R HN 0.636 8.911 8.270 0.009 0.000 0.457 80 S N 2.004 117.726 115.700 0.036 0.000 3.533 80 S HA -0.420 4.268 4.470 0.033 -0.198 0.347 80 S C -0.928 173.685 174.600 0.022 0.000 1.101 80 S CA 1.354 59.572 58.200 0.030 0.000 1.009 80 S CB -1.373 61.843 63.200 0.027 0.000 0.916 80 S HN 0.752 9.094 8.310 0.054 0.000 0.496 81 S N -1.172 114.539 115.700 0.019 0.000 2.715 81 S HA 0.858 5.446 4.470 0.019 -0.106 0.307 81 S C -1.205 173.418 174.600 0.037 0.000 1.119 81 S CA -0.638 57.573 58.200 0.018 0.000 0.937 81 S CB 4.139 67.337 63.200 -0.004 0.000 1.150 81 S HN -0.545 7.760 8.310 0.016 0.015 0.521 82 T N 2.546 117.126 114.554 0.044 0.000 2.916 82 T HA 0.661 5.247 4.350 0.073 -0.193 0.298 82 T C -1.618 173.127 174.700 0.074 0.000 1.031 82 T CA -0.454 61.681 62.100 0.059 0.000 0.993 82 T CB 2.472 71.364 68.868 0.041 0.000 1.045 82 T HN 0.696 8.957 8.240 0.035 0.000 0.454 83 T N 3.256 117.871 114.554 0.101 0.000 2.928 83 T HA 0.776 5.377 4.350 0.089 -0.198 0.296 83 T C -1.675 173.069 174.700 0.072 0.000 1.000 83 T CA -1.923 60.246 62.100 0.115 0.000 0.989 83 T CB 2.282 71.295 68.868 0.241 0.000 1.005 83 T HN 0.955 9.258 8.240 0.105 0.000 0.442 84 T N 7.395 121.980 114.554 0.051 0.000 2.930 84 T HA 0.477 5.035 4.350 0.020 -0.196 0.313 84 T C -0.132 174.582 174.700 0.023 0.000 1.019 84 T CA -0.595 61.522 62.100 0.028 0.000 1.004 84 T CB 1.359 70.242 68.868 0.024 0.000 0.987 84 T HN 0.892 9.164 8.240 0.053 0.000 0.456 85 G N 7.515 116.322 108.800 0.012 0.000 2.272 85 G HA2 -0.512 3.633 3.960 0.001 0.000 0.280 85 G HA3 -0.512 3.454 3.960 0.010 0.000 0.280 85 G C -1.350 173.561 174.900 0.018 0.000 1.067 85 G CA 0.910 46.015 45.100 0.010 0.000 0.902 85 G HN 0.699 8.991 8.290 0.003 0.000 0.500 86 T N -3.980 110.591 114.554 0.029 0.000 2.940 86 T HA 0.733 5.223 4.350 0.039 -0.117 0.288 86 T C -1.096 173.634 174.700 0.050 0.000 1.045 86 T CA -2.776 59.353 62.100 0.048 0.000 1.018 86 T CB 3.502 72.417 68.868 0.079 0.000 1.151 86 T HN -0.301 7.953 8.240 0.024 0.000 0.529 87 S N 0.654 116.389 115.700 0.059 0.000 2.672 87 S HA 0.556 5.243 4.470 0.076 -0.171 0.291 87 S C -1.301 173.346 174.600 0.080 0.000 1.145 87 S CA -0.092 58.147 58.200 0.065 0.000 1.013 87 S CB 2.512 65.734 63.200 0.038 0.000 1.017 87 S HN 0.467 8.810 8.310 0.055 0.000 0.487 88 I N 6.958 127.597 120.570 0.116 0.000 2.499 88 I HA 0.521 4.895 4.170 0.061 -0.168 0.288 88 I C -1.600 174.563 176.117 0.077 0.000 1.048 88 I CA -0.985 60.371 61.300 0.093 0.000 1.062 88 I CB 3.018 41.083 38.000 0.108 0.000 1.238 88 I HN 0.893 9.198 8.210 0.158 0.000 0.426 89 S N 3.929 119.656 115.700 0.045 0.000 2.661 89 S HA 1.013 5.739 4.470 0.043 -0.230 0.285 89 S C -0.930 173.684 174.600 0.023 0.000 1.138 89 S CA -1.480 56.741 58.200 0.036 0.000 0.855 89 S CB 4.092 67.312 63.200 0.034 0.000 1.136 89 S HN 0.343 8.674 8.310 0.035 0.000 0.484 90 G N 0.079 108.892 108.800 0.021 0.000 2.509 90 G HA2 0.452 4.420 3.960 0.013 0.000 0.168 90 G HA3 0.452 4.503 3.960 0.015 -0.082 0.168 90 G C -2.642 172.267 174.900 0.015 0.000 1.415 90 G CA 1.131 46.240 45.100 0.015 0.000 0.686 90 G HN -0.183 8.122 8.290 0.025 0.000 0.677 91 P HA -0.048 4.521 4.420 0.024 -0.134 0.274 91 P C 0.491 177.801 177.300 0.016 0.000 1.256 91 P CA -0.513 62.599 63.100 0.020 0.000 0.795 91 P CB 0.838 32.551 31.700 0.021 0.000 1.038 92 G N -1.409 107.404 108.800 0.022 0.000 2.136 92 G HA2 -0.407 3.566 3.960 0.021 0.000 0.242 92 G HA3 -0.407 3.555 3.960 0.004 0.000 0.242 92 G C -0.008 174.899 174.900 0.012 0.000 0.989 92 G CA 0.058 45.167 45.100 0.014 0.000 0.682 92 G HN 0.118 8.427 8.290 0.031 0.000 0.522 93 c N 1.641 120.253 118.600 0.020 0.000 2.657 93 c HA 0.169 4.919 4.570 0.007 -0.176 0.420 93 c C -1.132 172.981 174.090 0.038 0.000 1.323 93 c CA -0.621 55.717 56.329 0.016 0.000 1.894 93 c CB -0.120 42.394 42.510 0.007 0.000 2.681 93 c HN -0.575 7.630 8.230 0.024 0.039 0.613 94 S N 7.306 123.025 115.700 0.031 0.000 2.614 94 S HA 0.853 5.616 4.470 0.166 -0.193 0.288 94 S C -1.554 173.077 174.600 0.052 0.000 1.137 94 S CA -0.486 57.755 58.200 0.068 0.000 0.992 94 S CB 2.659 65.855 63.200 -0.006 0.000 1.026 94 S HN 0.602 8.919 8.310 0.012 0.000 0.486 95 I N 5.193 125.810 120.570 0.078 0.000 2.619 95 I HA 0.606 4.975 4.170 0.019 -0.188 0.292 95 I C -1.648 174.502 176.117 0.055 0.000 1.100 95 I CA -1.032 60.284 61.300 0.028 0.000 1.043 95 I CB 4.238 42.217 38.000 -0.035 0.000 1.239 95 I HN 0.783 9.085 8.210 0.154 0.000 0.420 96 S N 6.765 122.487 115.700 0.038 0.000 2.547 96 S HA 0.783 5.459 4.470 0.048 -0.177 0.281 96 S C 0.215 174.828 174.600 0.021 0.000 1.118 96 S CA -0.973 57.251 58.200 0.040 0.000 0.947 96 S CB 2.828 66.055 63.200 0.044 0.000 1.053 96 S HN 0.775 9.099 8.310 0.023 0.000 0.482 97 T N -1.234 113.331 114.554 0.019 0.000 3.897 97 T HA -0.559 4.039 4.350 0.016 -0.238 0.353 97 T C -0.766 173.942 174.700 0.013 0.000 0.758 97 T CA 1.512 63.621 62.100 0.016 0.000 1.883 97 T CB -2.761 66.115 68.868 0.014 0.000 1.849 97 T HN 0.240 8.494 8.240 0.022 0.000 0.791 98 c N -0.238 118.369 118.600 0.011 0.000 2.401 98 c HA 0.136 4.713 4.570 0.012 0.000 0.356 98 c C -0.918 173.182 174.090 0.017 0.000 1.192 98 c CA -0.771 55.565 56.329 0.011 0.000 2.028 98 c CB 3.763 46.277 42.510 0.007 0.000 2.344 98 c HN -0.151 8.074 8.230 0.009 0.011 0.525 99 T N 3.756 118.321 114.554 0.018 0.000 2.841 99 T HA 0.761 5.331 4.350 0.029 -0.202 0.285 99 T C -1.507 173.208 174.700 0.025 0.000 0.991 99 T CA -0.429 61.686 62.100 0.024 0.000 0.966 99 T CB 1.506 70.386 68.868 0.020 0.000 0.962 99 T HN 0.035 8.285 8.240 0.016 0.000 0.438 100 I N 6.477 127.067 120.570 0.033 0.000 2.569 100 I HA 0.568 4.934 4.170 0.027 -0.180 0.290 100 I C -1.736 174.403 176.117 0.037 0.000 1.088 100 I CA -1.108 60.213 61.300 0.034 0.000 1.047 100 I CB 3.846 41.870 38.000 0.041 0.000 1.237 100 I HN 0.860 9.095 8.210 0.041 0.000 0.421 101 T N 7.698 122.270 114.554 0.029 0.000 2.879 101 T HA 0.711 5.294 4.350 0.029 -0.215 0.290 101 T C 0.183 174.897 174.700 0.024 0.000 0.993 101 T CA -1.245 60.870 62.100 0.026 0.000 0.975 101 T CB 2.317 71.197 68.868 0.020 0.000 0.981 101 T HN 0.803 9.058 8.240 0.026 0.000 0.439 102 R N 5.273 125.787 120.500 0.024 0.000 3.266 102 R HA -0.500 4.087 4.340 0.021 -0.234 0.245 102 R C -0.297 176.015 176.300 0.021 0.000 0.941 102 R CA 1.440 57.552 56.100 0.020 0.000 0.638 102 R CB -2.386 27.923 30.300 0.015 0.000 1.019 102 R HN 0.793 9.078 8.270 0.025 0.000 0.462 103 G N -6.731 102.085 108.800 0.026 0.000 2.176 103 G HA2 -0.368 3.665 3.960 0.029 0.000 0.253 103 G HA3 -0.368 3.605 3.960 0.021 0.000 0.253 103 G C -0.654 174.259 174.900 0.021 0.000 0.979 103 G CA 0.010 45.125 45.100 0.025 0.000 0.641 103 G HN 0.273 8.573 8.290 0.032 0.009 0.530 104 V N 3.189 123.115 119.914 0.020 0.000 2.357 104 V HA 0.129 4.258 4.120 0.015 0.000 0.284 104 V C -1.537 174.567 176.094 0.018 0.000 1.018 104 V CA -1.081 61.229 62.300 0.016 0.000 0.841 104 V CB 0.895 32.726 31.823 0.014 0.000 0.991 104 V HN -0.165 7.856 8.190 0.021 0.181 0.437 105 A N 8.184 131.013 122.820 0.016 0.000 2.322 105 A HA 0.542 5.034 4.320 0.018 -0.161 0.269 105 A C 0.593 178.185 177.584 0.013 0.000 1.094 105 A CA -1.313 50.733 52.037 0.015 0.000 0.807 105 A CB 1.157 20.165 19.000 0.013 0.000 1.047 105 A HN 0.344 8.502 8.150 0.014 0.000 0.487 106 T N 0.846 115.408 114.554 0.013 0.000 2.932 106 T HA 0.015 4.372 4.350 0.011 0.000 0.312 106 T C -0.120 174.585 174.700 0.009 0.000 1.071 106 T CA -1.547 60.559 62.100 0.011 0.000 1.128 106 T CB -0.386 68.489 68.868 0.012 0.000 0.984 106 T HN 0.133 8.381 8.240 0.014 0.000 0.549 107 P HA 0.090 4.514 4.420 0.006 0.000 0.255 107 P C -1.240 176.063 177.300 0.006 0.000 1.301 107 P CA 0.204 63.307 63.100 0.006 0.000 0.817 107 P CB 0.191 31.894 31.700 0.006 0.000 1.259 108 A N -0.439 122.384 122.820 0.006 0.000 2.477 108 A HA -0.009 4.315 4.320 0.005 0.000 0.246 108 A C 1.374 178.961 177.584 0.005 0.000 1.078 108 A CA -0.139 51.902 52.037 0.006 0.000 0.770 108 A CB 0.842 19.847 19.000 0.007 0.000 1.011 108 A HN -0.495 7.549 8.150 0.007 0.110 0.494 109 A N 4.332 127.155 122.820 0.004 0.000 2.125 109 A HA -0.305 4.016 4.320 0.003 0.000 0.219 109 A C 1.684 179.270 177.584 0.004 0.000 1.156 109 A CA 2.233 54.272 52.037 0.003 0.000 0.671 109 A CB -0.241 18.760 19.000 0.002 0.000 0.794 109 A HN 0.712 8.864 8.150 0.004 0.000 0.459 110 A N -2.271 120.552 122.820 0.005 0.000 2.015 110 A HA -0.174 4.149 4.320 0.005 0.000 0.219 110 A C -0.533 177.055 177.584 0.007 0.000 1.163 110 A CA 1.498 53.538 52.037 0.006 0.000 0.646 110 A CB -0.644 18.360 19.000 0.007 0.000 0.806 110 A HN 0.172 8.276 8.150 0.005 0.050 0.448 111 c N 0.563 119.167 118.600 0.007 0.000 2.624 111 c HA 0.311 5.071 4.570 0.009 -0.185 0.397 111 c C -0.216 173.878 174.090 0.006 0.000 1.331 111 c CA -0.575 55.759 56.329 0.008 0.000 1.716 111 c CB -1.657 40.858 42.510 0.008 0.000 2.452 111 c HN -0.513 7.578 8.230 0.007 0.143 0.586 112 K N 9.307 129.712 120.400 0.007 0.000 2.207 112 K HA 0.418 4.739 4.320 0.003 0.000 0.255 112 K C -1.653 174.951 176.600 0.006 0.000 0.941 112 K CA -2.528 53.762 56.287 0.005 0.000 0.825 112 K CB 2.254 34.758 32.500 0.005 0.000 1.119 112 K HN 0.797 9.053 8.250 0.010 0.000 0.430 113 I N 2.097 122.669 120.570 0.003 0.000 2.656 113 I HA 0.681 5.055 4.170 0.005 -0.201 0.292 113 I C -0.539 175.576 176.117 -0.003 0.000 1.144 113 I CA -0.981 60.320 61.300 0.002 0.000 1.038 113 I CB 4.133 42.134 38.000 0.001 0.000 1.244 113 I HN 0.310 8.520 8.210 0.000 0.000 0.420 114 S N 5.187 120.885 115.700 -0.004 0.000 2.540 114 S HA 0.384 4.848 4.470 -0.009 0.000 0.275 114 S C -0.201 174.394 174.600 -0.008 0.000 1.123 114 S CA -0.722 57.472 58.200 -0.010 0.000 0.907 114 S CB 2.965 66.153 63.200 -0.021 0.000 1.081 114 S HN 0.571 8.881 8.310 -0.000 0.000 0.476 115 G N 1.506 110.301 108.800 -0.008 0.000 2.258 115 G HA2 -0.403 3.554 3.960 -0.005 0.000 0.274 115 G HA3 -0.403 3.552 3.960 -0.009 0.000 0.274 115 G C -1.811 173.089 174.900 -0.000 0.000 1.021 115 G CA 0.925 46.022 45.100 -0.006 0.000 0.798 115 G HN 0.348 8.633 8.290 -0.009 0.000 0.507 116 c N -2.413 116.188 118.600 0.001 0.000 2.595 116 c HA 0.540 5.232 4.570 0.006 -0.119 0.338 116 c C -1.310 172.784 174.090 0.007 0.000 1.219 116 c CA -1.757 54.574 56.329 0.004 0.000 1.811 116 c CB 2.399 44.909 42.510 0.001 0.000 2.313 116 c HN -0.405 7.798 8.230 -0.000 0.027 0.499 117 S N 3.222 118.928 115.700 0.011 0.000 2.536 117 S HA 0.376 4.853 4.470 0.011 0.000 0.287 117 S C -1.847 172.764 174.600 0.019 0.000 1.101 117 S CA -0.687 57.521 58.200 0.013 0.000 0.950 117 S CB 2.142 65.350 63.200 0.014 0.000 1.056 117 S HN 0.725 9.042 8.310 0.012 0.000 0.481 118 L N 3.452 124.687 121.223 0.019 0.000 2.333 118 L HA 0.726 5.199 4.340 0.033 -0.114 0.269 118 L C -0.795 176.090 176.870 0.024 0.000 1.010 118 L CA -1.050 53.805 54.840 0.025 0.000 0.818 118 L CB 3.087 45.159 42.059 0.022 0.000 1.306 118 L HN 0.295 8.534 8.230 0.016 0.000 0.430 119 S N 0.563 116.280 115.700 0.029 0.000 2.596 119 S HA 0.250 4.732 4.470 0.020 0.000 0.270 119 S C -1.835 172.781 174.600 0.026 0.000 1.155 119 S CA -1.419 56.796 58.200 0.024 0.000 0.827 119 S CB 2.500 65.714 63.200 0.022 0.000 1.130 119 S HN 0.453 8.785 8.310 0.037 0.000 0.467 120 A N 1.007 123.839 122.820 0.020 0.000 2.388 120 A HA 0.029 4.286 4.320 0.021 0.076 0.257 120 A C 0.225 177.819 177.584 0.017 0.000 1.095 120 A CA -0.244 51.804 52.037 0.018 0.000 0.791 120 A CB 0.426 19.434 19.000 0.014 0.000 1.029 120 A HN 0.432 8.592 8.150 0.017 0.000 0.489 121 M N 0.000 119.609 119.600 0.015 0.000 2.572 121 M HA 0.000 4.486 4.480 0.010 0.000 0.227 121 M CA 0.000 55.306 55.300 0.009 0.000 0.988 121 M CB 0.000 32.603 32.600 0.005 0.000 1.302 121 M HN 0.000 8.213 8.290 0.016 0.087 0.411