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 1dc8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRGIVWVVD DDSSIRWVLE RALAGAGLTC TTFENGNEVL AALASKTPDV DATA SEQUENCE LLSXIRMPGM DGLALLKQIK QRHPMLPVII MTAHSDLDAA VSAYQQGAFD DATA SEQUENCE YLPKPFDIDE AVALVERAIS HYQE 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 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 Q N 1.885 121.674 119.800 -0.018 0.000 2.305 2 Q HA 0.366 4.693 4.340 -0.022 0.000 0.271 2 Q C -1.390 174.593 176.000 -0.028 0.000 1.046 2 Q CA 0.052 55.843 55.803 -0.021 0.000 0.798 2 Q CB 1.440 30.169 28.738 -0.015 0.000 1.286 2 Q HN 0.175 8.434 8.270 -0.018 0.000 0.435 3 R N 1.121 121.599 120.500 -0.036 0.000 2.855 3 R HA 0.445 4.757 4.340 -0.047 0.000 0.266 3 R C -1.728 174.539 176.300 -0.054 0.000 1.034 3 R CA -0.840 55.230 56.100 -0.050 0.000 0.944 3 R CB 1.614 31.876 30.300 -0.063 0.000 1.219 3 R HN 0.093 8.342 8.270 -0.034 0.000 0.474 4 G N -0.881 107.877 108.800 -0.070 0.000 2.957 4 G HA2 -0.079 3.828 3.960 -0.089 0.000 0.636 4 G HA3 -0.079 3.850 3.960 -0.053 0.000 0.636 4 G C -2.075 172.783 174.900 -0.071 0.000 1.401 4 G CA -0.639 44.418 45.100 -0.071 0.000 0.941 4 G HN -0.019 8.222 8.290 -0.082 0.000 0.610 5 I N 1.667 122.178 120.570 -0.099 0.000 2.865 5 I HA 0.801 5.401 4.170 -0.054 -0.462 0.302 5 I C -1.136 174.931 176.117 -0.083 0.000 1.140 5 I CA -1.827 59.410 61.300 -0.105 0.000 1.021 5 I CB 4.930 42.810 38.000 -0.201 0.000 1.233 5 I HN -0.146 7.995 8.210 -0.115 0.000 0.427 6 V N -2.860 117.052 119.914 -0.003 0.000 2.525 6 V HA 0.539 4.677 4.120 0.029 0.000 0.299 6 V C -1.824 174.428 176.094 0.263 0.000 1.034 6 V CA -1.818 60.525 62.300 0.071 0.000 0.863 6 V CB 2.308 34.168 31.823 0.062 0.000 0.999 6 V HN 0.689 8.802 8.190 0.037 0.099 0.423 7 W N 5.685 126.996 121.300 0.018 0.000 2.627 7 W HA 0.357 5.076 4.660 0.099 0.000 0.339 7 W C -1.365 175.177 176.519 0.038 0.000 1.058 7 W CA -2.097 55.282 57.345 0.056 0.000 1.223 7 W CB 3.389 32.876 29.460 0.045 0.000 1.389 7 W HN 0.025 8.348 8.180 0.238 0.000 0.541 8 V N 1.982 122.033 119.914 0.229 0.000 2.891 8 V HA 0.219 4.396 4.120 0.094 0.000 0.304 8 V C -2.485 173.668 176.094 0.099 0.000 1.171 8 V CA -0.770 61.603 62.300 0.122 0.000 0.943 8 V CB 3.852 35.738 31.823 0.105 0.000 1.037 8 V HN -0.293 8.023 8.190 0.209 0.000 0.427 9 V N -0.206 119.741 119.914 0.055 0.000 2.525 9 V HA 0.293 4.474 4.120 0.101 0.000 0.299 9 V C -2.458 173.659 176.094 0.039 0.000 1.034 9 V CA -2.602 59.727 62.300 0.047 0.000 0.863 9 V CB 2.360 34.163 31.823 -0.034 0.000 0.999 9 V HN -0.064 8.147 8.190 0.036 0.000 0.423 10 D N 5.008 125.439 120.400 0.051 0.000 2.779 10 D HA 0.286 4.945 4.640 0.032 0.000 0.331 10 D C -2.377 173.948 176.300 0.040 0.000 1.331 10 D CA -0.461 53.565 54.000 0.043 0.000 0.866 10 D CB 4.043 44.874 40.800 0.053 0.000 1.409 10 D HN -0.469 7.940 8.370 0.065 0.000 0.486 11 D N -2.377 118.043 120.400 0.033 0.000 3.244 11 D HA 0.120 4.780 4.640 0.033 0.000 0.292 11 D C -0.680 175.635 176.300 0.024 0.000 1.652 11 D CA -0.063 53.955 54.000 0.029 0.000 0.803 11 D CB 0.698 41.511 40.800 0.023 0.000 1.390 11 D HN 0.154 8.542 8.370 0.029 0.000 0.528 12 D N -0.700 119.715 120.400 0.025 0.000 2.096 12 D HA -0.122 4.524 4.640 0.010 0.000 0.200 12 D C 0.504 176.817 176.300 0.022 0.000 0.980 12 D CA 2.076 56.085 54.000 0.015 0.000 0.860 12 D CB 0.589 41.391 40.800 0.002 0.000 1.005 12 D HN 0.007 8.474 8.370 0.029 -0.079 0.449 13 S N -4.592 111.130 115.700 0.036 0.000 3.050 13 S HA 0.015 4.505 4.470 0.035 0.000 0.261 13 S C -1.462 173.188 174.600 0.083 0.000 1.057 13 S CA 0.339 58.566 58.200 0.046 0.000 1.012 13 S CB 1.189 64.412 63.200 0.037 0.000 0.919 13 S HN -0.345 7.991 8.310 0.043 0.000 0.429 14 S N 0.956 116.729 115.700 0.122 0.000 2.565 14 S HA 0.053 4.668 4.470 0.241 0.000 0.207 14 S C -0.518 174.217 174.600 0.226 0.000 0.769 14 S CA 0.147 58.501 58.200 0.257 0.000 0.945 14 S CB 0.202 63.617 63.200 0.357 0.000 1.653 14 S HN -0.212 8.150 8.310 0.088 0.000 0.509 15 I N 4.131 124.757 120.570 0.094 0.000 2.270 15 I HA -0.019 4.115 4.170 -0.060 0.000 0.239 15 I C 1.093 177.213 176.117 0.004 0.000 1.080 15 I CA 2.047 63.348 61.300 0.002 0.000 1.383 15 I CB -0.414 37.576 38.000 -0.017 0.000 1.097 15 I HN -0.084 8.176 8.210 0.083 0.000 0.420 16 R N -0.509 120.033 120.500 0.070 0.000 2.211 16 R HA -0.253 4.125 4.340 0.063 0.000 0.240 16 R C 2.242 178.611 176.300 0.115 0.000 1.144 16 R CA 3.012 59.161 56.100 0.082 0.000 0.992 16 R CB -2.089 28.266 30.300 0.091 0.000 0.869 16 R HN 0.461 8.779 8.270 0.080 0.000 0.462 17 W N -3.227 118.082 121.300 0.014 0.000 2.453 17 W HA -0.030 4.632 4.660 0.003 0.000 0.289 17 W C -0.802 175.727 176.519 0.017 0.000 1.215 17 W CA 1.648 58.997 57.345 0.008 0.000 1.297 17 W CB -0.297 29.162 29.460 -0.002 0.000 1.113 17 W HN -0.303 7.882 8.180 0.260 0.150 0.551 18 V N -1.886 117.532 119.914 -0.826 0.000 2.992 18 V HA -0.138 3.092 4.120 -1.484 0.000 0.250 18 V C 2.015 177.869 176.094 -0.400 0.000 1.090 18 V CA 1.711 63.424 62.300 -0.977 0.000 1.101 18 V CB 0.780 32.114 31.823 -0.815 0.000 0.743 18 V HN -0.269 7.507 8.190 -0.480 0.126 0.468 19 L N 0.437 121.545 121.223 -0.192 0.000 2.044 19 L HA -0.244 4.071 4.340 -0.043 0.000 0.205 19 L C 1.766 178.615 176.870 -0.034 0.000 1.075 19 L CA 3.949 58.758 54.840 -0.052 0.000 0.747 19 L CB -0.657 41.428 42.059 0.043 0.000 0.903 19 L HN 0.844 8.770 8.230 -0.158 0.208 0.435 20 E N -1.731 118.463 120.200 -0.009 0.000 2.409 20 E HA -0.301 4.079 4.350 0.050 0.000 0.198 20 E C 2.714 179.325 176.600 0.018 0.000 1.024 20 E CA 2.727 59.150 56.400 0.039 0.000 0.861 20 E CB -0.567 29.186 29.700 0.088 0.000 0.788 20 E HN -0.180 8.046 8.360 -0.002 0.133 0.521 21 R N -2.873 117.589 120.500 -0.064 0.000 2.210 21 R HA -0.047 4.303 4.340 0.017 0.000 0.203 21 R C 0.264 176.521 176.300 -0.073 0.000 1.010 21 R CA 2.032 58.086 56.100 -0.076 0.000 1.008 21 R CB 0.204 30.347 30.300 -0.262 0.000 0.923 21 R HN 0.155 8.230 8.270 -0.152 0.104 0.469 22 A N -1.389 121.380 122.820 -0.085 0.000 2.115 22 A HA 0.039 4.329 4.320 -0.049 0.000 0.211 22 A C 1.495 179.065 177.584 -0.023 0.000 1.169 22 A CA 1.591 53.595 52.037 -0.055 0.000 0.787 22 A CB -0.084 18.878 19.000 -0.065 0.000 0.858 22 A HN -0.560 7.404 8.150 -0.101 0.125 0.474 23 L N -2.045 119.172 121.223 -0.012 0.000 2.127 23 L HA -0.146 4.193 4.340 -0.002 0.000 0.203 23 L C 2.048 178.927 176.870 0.015 0.000 1.080 23 L CA 1.598 56.441 54.840 0.005 0.000 0.768 23 L CB -0.594 41.478 42.059 0.021 0.000 0.924 23 L HN 0.207 8.327 8.230 -0.016 0.100 0.444 24 A N -0.708 122.126 122.820 0.023 0.000 1.969 24 A HA -0.118 4.222 4.320 0.033 0.000 0.218 24 A C 1.310 178.904 177.584 0.018 0.000 1.169 24 A CA 2.818 54.873 52.037 0.030 0.000 0.635 24 A CB -0.363 18.665 19.000 0.045 0.000 0.810 24 A HN -0.540 7.517 8.150 0.022 0.106 0.445 25 G N -4.921 103.885 108.800 0.010 0.000 3.124 25 G HA2 -0.111 3.855 3.960 0.011 0.000 0.212 25 G HA3 -0.111 3.851 3.960 0.003 0.000 0.212 25 G C -0.769 174.132 174.900 0.002 0.000 1.181 25 G CA 0.106 45.210 45.100 0.006 0.000 0.803 25 G HN -0.277 8.006 8.290 0.004 0.010 0.529 26 A N -1.648 121.173 122.820 0.001 0.000 2.358 26 A HA 0.280 4.599 4.320 -0.001 0.000 0.223 26 A C -0.841 176.743 177.584 -0.001 0.000 1.218 26 A CA 0.124 52.160 52.037 -0.001 0.000 0.942 26 A CB 1.614 20.611 19.000 -0.004 0.000 1.005 26 A HN -0.471 7.471 8.150 0.004 0.211 0.514 27 G N -1.630 107.170 108.800 0.001 0.000 3.246 27 G HA2 0.288 4.245 3.960 -0.006 0.000 0.160 27 G HA3 0.288 4.244 3.960 -0.007 0.000 0.160 27 G C -2.020 172.879 174.900 -0.002 0.000 1.458 27 G CA -0.185 44.913 45.100 -0.004 0.000 1.139 27 G HN -0.661 7.519 8.290 0.004 0.113 0.750 28 L N -5.795 115.428 121.223 0.000 0.000 3.076 28 L HA 0.192 4.539 4.340 0.012 0.000 0.240 28 L C -1.862 175.013 176.870 0.008 0.000 0.982 28 L CA 0.045 54.888 54.840 0.004 0.000 1.030 28 L CB 1.084 43.141 42.059 -0.003 0.000 1.560 28 L HN -0.369 7.861 8.230 -0.000 0.000 0.432 29 T N -0.178 114.390 114.554 0.023 0.000 0.877 29 T HA -0.335 4.045 4.350 0.050 0.000 0.737 29 T C -1.638 173.102 174.700 0.067 0.000 0.986 29 T CA 1.862 63.986 62.100 0.039 0.000 3.897 29 T CB 0.028 68.906 68.868 0.017 0.000 2.204 29 T HN 0.389 8.644 8.240 0.025 0.000 0.386 30 C N 4.142 123.505 119.300 0.105 0.000 2.994 30 C HA 1.047 5.854 4.460 0.193 -0.231 0.304 30 C C -1.334 173.774 174.990 0.197 0.000 1.273 30 C CA -2.106 57.007 59.018 0.158 0.000 1.537 30 C CB 4.027 31.835 27.740 0.113 0.000 2.001 30 C HN 0.490 8.777 8.230 0.094 0.000 0.471 31 T N 5.513 120.232 114.554 0.275 0.000 2.778 31 T HA 0.394 4.782 4.350 0.063 0.000 0.293 31 T C -2.361 172.369 174.700 0.051 0.000 1.144 31 T CA -0.801 61.384 62.100 0.143 0.000 1.010 31 T CB 2.362 71.352 68.868 0.203 0.000 1.325 31 T HN 0.430 8.887 8.240 0.361 0.000 0.515 32 T N -2.042 112.431 114.554 -0.135 0.000 3.041 32 T HA 0.630 5.269 4.350 0.038 -0.267 0.321 32 T C -1.943 172.577 174.700 -0.299 0.000 1.184 32 T CA -1.188 60.860 62.100 -0.087 0.000 1.050 32 T CB 2.265 71.126 68.868 -0.012 0.000 1.159 32 T HN -0.098 7.957 8.240 -0.310 0.000 0.469 33 F N 3.223 123.086 119.950 -0.146 0.000 2.746 33 F HA 0.322 4.767 4.527 -0.137 0.000 0.378 33 F C 0.152 175.900 175.800 -0.087 0.000 1.165 33 F CA -1.394 56.517 58.000 -0.149 0.000 1.089 33 F CB 3.245 42.108 39.000 -0.228 0.000 1.439 33 F HN -0.123 8.285 8.300 0.180 0.000 0.516 34 E N -0.037 120.259 120.200 0.161 0.000 2.062 34 E HA -0.027 4.467 4.350 0.051 -0.113 0.196 34 E C 0.575 177.207 176.600 0.054 0.000 0.949 34 E CA 1.664 58.108 56.400 0.073 0.000 0.889 34 E CB 1.054 30.784 29.700 0.050 0.000 0.928 34 E HN 0.584 9.092 8.360 0.247 0.000 0.476 35 N N -3.501 115.221 118.700 0.037 0.000 2.439 35 N HA -0.088 4.655 4.740 0.005 0.000 0.176 35 N C -0.200 175.285 175.510 -0.041 0.000 1.029 35 N CA 0.985 54.035 53.050 0.000 0.000 0.886 35 N CB 1.235 39.718 38.487 -0.007 0.000 1.057 35 N HN 0.062 8.470 8.380 0.048 0.000 0.437 36 G N -1.540 107.208 108.800 -0.086 0.000 2.144 36 G HA2 -0.273 3.404 3.960 -0.473 0.000 0.218 36 G HA3 -0.273 3.562 3.960 -0.209 0.000 0.218 36 G C -0.016 174.729 174.900 -0.258 0.000 0.988 36 G CA 0.174 45.120 45.100 -0.257 0.000 0.659 36 G HN 0.164 8.432 8.290 -0.036 0.000 0.522 37 N N 0.738 119.345 118.700 -0.155 0.000 2.004 37 N HA -0.312 4.374 4.740 -0.090 0.000 0.196 37 N C 1.464 176.882 175.510 -0.153 0.000 1.064 37 N CA 2.823 55.806 53.050 -0.112 0.000 0.855 37 N CB -0.322 38.131 38.487 -0.056 0.000 1.056 37 N HN 0.265 8.549 8.380 -0.100 0.036 0.423 38 E N -1.318 118.796 120.200 -0.143 0.000 2.169 38 E HA -0.331 3.975 4.350 -0.074 0.000 0.202 38 E C 1.962 178.405 176.600 -0.262 0.000 1.016 38 E CA 2.918 59.238 56.400 -0.134 0.000 0.817 38 E CB -0.914 28.758 29.700 -0.046 0.000 0.736 38 E HN 0.623 8.925 8.360 -0.096 0.000 0.462 39 V N -0.374 119.194 119.914 -0.578 0.000 2.380 39 V HA -0.382 3.202 4.120 -0.893 0.000 0.251 39 V C 1.261 177.201 176.094 -0.257 0.000 1.063 39 V CA 2.635 64.468 62.300 -0.778 0.000 1.055 39 V CB -0.435 30.631 31.823 -1.262 0.000 0.657 39 V HN -0.321 7.385 8.190 -0.660 0.088 0.455 40 L N -1.544 119.575 121.223 -0.172 0.000 1.944 40 L HA -0.352 3.998 4.340 0.015 0.000 0.218 40 L C 1.963 178.841 176.870 0.015 0.000 1.075 40 L CA 2.766 57.587 54.840 -0.033 0.000 0.767 40 L CB -0.462 41.583 42.059 -0.025 0.000 0.890 40 L HN 0.117 8.090 8.230 -0.214 0.129 0.434 41 A N -1.964 120.852 122.820 -0.007 0.000 2.178 41 A HA -0.228 4.111 4.320 0.031 0.000 0.218 41 A C 0.629 178.244 177.584 0.051 0.000 1.157 41 A CA 2.422 54.471 52.037 0.021 0.000 0.689 41 A CB -0.902 18.103 19.000 0.009 0.000 0.787 41 A HN -0.180 7.949 8.150 -0.035 0.000 0.465 42 A N -4.199 118.654 122.820 0.055 0.000 2.308 42 A HA 0.127 4.538 4.320 0.151 0.000 0.217 42 A C 0.195 177.966 177.584 0.312 0.000 1.216 42 A CA 0.519 52.653 52.037 0.162 0.000 0.864 42 A CB 0.516 19.579 19.000 0.104 0.000 0.902 42 A HN -0.245 7.763 8.150 -0.010 0.136 0.499 43 L N -1.677 119.680 121.223 0.223 0.000 2.357 43 L HA -0.112 4.401 4.340 0.289 0.000 0.211 43 L C 0.290 177.231 176.870 0.118 0.000 1.075 43 L CA 1.211 56.186 54.840 0.226 0.000 0.830 43 L CB 0.848 43.037 42.059 0.216 0.000 0.996 43 L HN 0.452 8.550 8.230 0.135 0.214 0.467 44 A N -4.238 118.641 122.820 0.099 0.000 2.259 44 A HA -0.113 4.246 4.320 0.064 0.000 0.208 44 A C 0.063 177.679 177.584 0.054 0.000 1.201 44 A CA 1.721 53.798 52.037 0.067 0.000 0.824 44 A CB -0.429 18.603 19.000 0.054 0.000 0.838 44 A HN -0.698 7.511 8.150 0.098 0.000 0.485 45 S N -2.806 112.933 115.700 0.066 0.000 2.979 45 S HA -0.049 4.446 4.470 0.041 0.000 0.243 45 S C 1.216 175.833 174.600 0.029 0.000 1.036 45 S CA 0.766 58.999 58.200 0.054 0.000 0.846 45 S CB 0.732 63.978 63.200 0.077 0.000 0.806 45 S HN -0.476 7.795 8.310 0.092 0.094 0.568 46 K N 0.406 120.821 120.400 0.025 0.000 2.183 46 K HA 0.164 4.453 4.320 -0.052 0.000 0.218 46 K C -0.380 176.122 176.600 -0.163 0.000 1.025 46 K CA 0.063 56.308 56.287 -0.070 0.000 0.944 46 K CB 1.404 33.858 32.500 -0.077 0.000 0.936 46 K HN -0.797 7.503 8.250 0.083 0.000 0.460 47 T N 0.095 114.469 114.554 -0.299 0.000 1.451 47 T HA -0.226 3.917 4.350 -0.345 0.000 0.669 47 T C -2.116 172.351 174.700 -0.389 0.000 0.957 47 T CA 0.127 62.047 62.100 -0.300 0.000 3.547 47 T CB 0.289 69.104 68.868 -0.090 0.000 2.038 47 T HN -0.065 7.943 8.240 -0.385 0.000 0.411 48 P HA 0.106 4.275 4.420 -0.418 0.000 0.312 48 P C -1.312 175.836 177.300 -0.253 0.000 1.307 48 P CA -0.399 62.422 63.100 -0.466 0.000 0.738 48 P CB 0.951 32.275 31.700 -0.627 0.000 1.422 49 D N -2.699 117.584 120.400 -0.195 0.000 2.323 49 D HA 0.051 4.591 4.640 -0.165 0.000 0.209 49 D C -1.161 175.105 176.300 -0.057 0.000 0.973 49 D CA 1.765 55.686 54.000 -0.131 0.000 0.874 49 D CB 1.403 42.137 40.800 -0.110 0.000 0.930 49 D HN -0.046 8.205 8.370 -0.199 0.000 0.521 50 V N -6.620 113.252 119.914 -0.070 0.000 3.307 50 V HA 0.391 4.632 4.120 -0.028 -0.137 0.283 50 V C -2.980 173.102 176.094 -0.020 0.000 1.618 50 V CA -1.143 61.136 62.300 -0.035 0.000 1.052 50 V CB 3.519 35.335 31.823 -0.012 0.000 1.200 50 V HN -0.962 7.121 8.190 -0.118 0.037 0.468 51 L N 0.234 121.440 121.223 -0.029 0.000 2.671 51 L HA 0.773 5.341 4.340 0.125 -0.153 0.259 51 L C -2.674 174.162 176.870 -0.058 0.000 1.021 51 L CA -0.934 53.925 54.840 0.033 0.000 0.871 51 L CB 4.185 46.303 42.059 0.099 0.000 1.472 51 L HN -0.073 8.108 8.230 -0.082 0.000 0.410 52 L N 0.426 121.634 121.223 -0.024 0.000 2.902 52 L HA 0.303 4.572 4.340 -0.119 0.000 0.229 52 L C -1.215 175.598 176.870 -0.096 0.000 1.324 52 L CA -0.782 54.016 54.840 -0.070 0.000 1.230 52 L CB 1.711 43.758 42.059 -0.019 0.000 2.134 52 L HN -0.206 8.050 8.230 0.044 0.000 0.567 56 R N -0.259 120.246 120.500 0.008 0.000 2.557 56 R HA 0.031 4.379 4.340 0.013 0.000 0.114 56 R C -2.096 174.212 176.300 0.014 0.000 0.607 56 R CA -0.015 56.094 56.100 0.014 0.000 0.814 56 R CB -1.102 29.212 30.300 0.024 0.000 1.003 56 R HN 0.242 8.515 8.270 0.006 0.000 0.619 57 M N -1.019 118.586 119.600 0.007 0.000 2.598 57 M HA 0.520 5.006 4.480 0.010 0.000 0.317 57 M C -2.180 174.123 176.300 0.004 0.000 1.179 57 M CA -2.949 52.354 55.300 0.006 0.000 0.936 57 M CB 0.949 33.551 32.600 0.003 0.000 1.713 57 M HN -0.653 7.638 8.290 0.003 0.000 0.460 58 P HA -0.005 4.418 4.420 0.004 0.000 0.286 58 P C 0.196 177.496 177.300 -0.000 0.000 1.293 58 P CA -0.375 62.727 63.100 0.003 0.000 0.770 58 P CB 0.308 32.011 31.700 0.005 0.000 1.206 59 G N -2.373 106.427 108.800 -0.001 0.000 2.417 59 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.233 59 G HA3 -0.239 3.719 3.960 -0.005 0.000 0.233 59 G C -0.828 174.069 174.900 -0.005 0.000 1.103 59 G CA 0.550 45.648 45.100 -0.003 0.000 0.647 59 G HN 0.293 8.584 8.290 0.001 0.000 0.512 60 M N 0.394 119.990 119.600 -0.006 0.000 2.502 60 M HA 0.234 4.877 4.480 0.000 -0.162 0.179 60 M C -1.136 175.166 176.300 0.002 0.000 2.051 60 M CA 0.511 55.808 55.300 -0.005 0.000 1.204 60 M CB 1.866 34.453 32.600 -0.022 0.000 1.391 60 M HN -0.889 7.290 8.290 -0.005 0.108 0.615 61 D N 0.496 120.893 120.400 -0.006 0.000 10.804 61 D HA -0.314 4.319 4.640 -0.012 0.000 0.364 61 D C -0.447 175.856 176.300 0.005 0.000 3.053 61 D CA 1.048 55.045 54.000 -0.004 0.000 2.493 61 D CB 0.167 40.968 40.800 0.002 0.000 1.114 61 D HN -0.134 8.228 8.370 -0.014 0.000 0.990 62 G N -0.628 108.167 108.800 -0.009 0.000 2.752 62 G HA2 -0.150 3.813 3.960 0.005 0.000 0.209 62 G HA3 -0.150 3.779 3.960 -0.051 0.000 0.209 62 G C 0.389 175.306 174.900 0.029 0.000 1.392 62 G CA 0.807 45.903 45.100 -0.007 0.000 0.873 62 G HN 0.254 8.532 8.290 -0.020 0.000 0.586 63 L N 1.924 123.149 121.223 0.002 0.000 2.012 63 L HA -0.296 4.056 4.340 0.020 0.000 0.210 63 L C 0.682 177.559 176.870 0.012 0.000 1.073 63 L CA 1.222 56.069 54.840 0.013 0.000 0.748 63 L CB -0.518 41.551 42.059 0.018 0.000 0.891 63 L HN 0.056 8.271 8.230 -0.024 0.000 0.431 64 A N -2.521 120.306 122.820 0.011 0.000 5.538 64 A HA -0.499 3.875 4.320 0.010 -0.049 0.361 64 A C 1.508 179.095 177.584 0.005 0.000 1.691 64 A CA 2.123 54.165 52.037 0.009 0.000 0.855 64 A CB -1.837 17.167 19.000 0.008 0.000 1.439 64 A HN -0.151 8.271 8.150 0.010 -0.266 0.438 65 L N -1.396 119.827 121.223 -0.000 0.000 1.925 65 L HA -0.254 4.086 4.340 -0.001 0.000 0.232 65 L C 1.445 178.310 176.870 -0.008 0.000 1.089 65 L CA 2.160 56.997 54.840 -0.004 0.000 0.806 65 L CB -0.276 41.778 42.059 -0.008 0.000 0.899 65 L HN 0.378 8.608 8.230 -0.001 0.000 0.435 66 L N -9.074 112.136 121.223 -0.021 0.000 1.414 66 L HA 0.036 4.355 4.340 -0.034 0.000 0.494 66 L C 0.908 177.751 176.870 -0.046 0.000 0.802 66 L CA 0.716 55.539 54.840 -0.028 0.000 2.238 66 L CB -0.986 41.066 42.059 -0.012 0.000 1.329 66 L HN -0.537 7.677 8.230 -0.027 0.000 0.505 67 K N -0.162 120.215 120.400 -0.038 0.000 2.019 67 K HA -0.190 4.106 4.320 -0.040 0.000 0.209 67 K C 1.510 178.074 176.600 -0.060 0.000 1.032 67 K CA 2.760 59.022 56.287 -0.040 0.000 0.947 67 K CB -0.331 32.154 32.500 -0.024 0.000 0.757 67 K HN -0.090 8.143 8.250 -0.028 0.000 0.444 68 Q N -0.167 119.605 119.800 -0.047 0.000 2.197 68 Q HA -0.324 3.994 4.340 -0.038 0.000 0.211 68 Q C 1.748 177.686 176.000 -0.102 0.000 0.993 68 Q CA 3.366 59.140 55.803 -0.049 0.000 0.883 68 Q CB -0.912 27.811 28.738 -0.024 0.000 0.916 68 Q HN 0.129 8.380 8.270 -0.033 0.000 0.418 69 I N -1.574 118.906 120.570 -0.150 0.000 2.264 69 I HA -0.417 3.508 4.170 -0.408 0.000 0.248 69 I C 2.101 177.922 176.117 -0.493 0.000 1.111 69 I CA 3.431 64.509 61.300 -0.371 0.000 1.382 69 I CB -0.528 37.313 38.000 -0.264 0.000 1.060 69 I HN 0.115 8.256 8.210 -0.102 0.007 0.418 70 K N -0.567 119.689 120.400 -0.239 0.000 1.981 70 K HA -0.400 3.818 4.320 -0.170 0.000 0.227 70 K C 2.338 178.860 176.600 -0.131 0.000 1.030 70 K CA 3.107 59.297 56.287 -0.161 0.000 1.042 70 K CB -0.989 31.463 32.500 -0.080 0.000 0.749 70 K HN 0.226 8.248 8.250 -0.161 0.132 0.445 71 Q N -1.168 118.591 119.800 -0.069 0.000 2.045 71 Q HA -0.437 3.896 4.340 -0.012 0.000 0.215 71 Q C 2.623 178.616 176.000 -0.011 0.000 1.026 71 Q CA 2.561 58.348 55.803 -0.027 0.000 0.885 71 Q CB -0.823 27.907 28.738 -0.013 0.000 0.984 71 Q HN 0.066 8.301 8.270 -0.059 0.000 0.414 72 R N -3.493 116.994 120.500 -0.023 0.000 2.134 72 R HA -0.366 4.023 4.340 0.081 0.000 0.248 72 R C -0.089 176.307 176.300 0.160 0.000 1.143 72 R CA 2.214 58.353 56.100 0.065 0.000 0.957 72 R CB 0.433 30.792 30.300 0.099 0.000 0.867 72 R HN -0.366 7.874 8.270 -0.049 0.000 0.441 73 H N -9.952 109.129 119.070 0.019 0.000 3.022 73 H HA 0.417 4.997 4.556 0.040 0.000 0.307 73 H C -3.103 172.239 175.328 0.025 0.000 1.490 73 H CA -2.032 54.031 56.048 0.025 0.000 1.584 73 H CB -0.110 29.659 29.762 0.011 0.000 2.045 73 H HN -0.019 7.867 8.280 -0.311 0.207 0.672 74 P HA -0.070 4.317 4.420 -0.055 0.000 0.215 74 P C 0.047 177.393 177.300 0.075 0.000 1.157 74 P CA 1.534 64.633 63.100 -0.002 0.000 0.856 74 P CB 0.853 32.554 31.700 0.002 0.000 0.786 75 M N -4.334 115.334 119.600 0.112 0.000 2.571 75 M HA 0.125 4.717 4.480 0.188 0.000 0.259 75 M C -0.495 175.975 176.300 0.282 0.000 1.205 75 M CA 0.378 55.768 55.300 0.149 0.000 1.138 75 M CB 0.141 32.728 32.600 -0.022 0.000 1.329 75 M HN -0.155 8.202 8.290 0.112 0.000 0.503 76 L N 0.512 121.895 121.223 0.266 0.000 2.525 76 L HA 0.031 4.602 4.340 0.385 0.000 0.278 76 L C -2.147 174.796 176.870 0.122 0.000 1.218 76 L CA -1.085 53.915 54.840 0.266 0.000 0.878 76 L CB 0.965 43.143 42.059 0.199 0.000 1.127 76 L HN -0.511 7.856 8.230 0.227 0.000 0.492 77 P HA 0.114 4.136 4.420 -0.663 0.000 0.276 77 P C -1.700 175.443 177.300 -0.262 0.000 1.253 77 P CA -0.374 62.554 63.100 -0.287 0.000 0.766 77 P CB 0.602 32.237 31.700 -0.109 0.000 0.845 78 V N 4.531 124.227 119.914 -0.363 0.000 3.330 78 V HA 0.125 4.130 4.120 -0.300 -0.065 0.309 78 V C -0.109 175.799 176.094 -0.310 0.000 1.481 78 V CA -1.915 60.164 62.300 -0.367 0.000 1.068 78 V CB 0.887 32.295 31.823 -0.692 0.000 0.935 78 V HN 0.153 8.075 8.190 -0.447 0.000 0.453 79 I N -2.692 117.667 120.570 -0.353 0.000 4.891 79 I HA -0.485 3.470 4.170 -0.359 0.000 0.042 79 I C -2.280 173.632 176.117 -0.342 0.000 0.647 79 I CA 1.938 63.042 61.300 -0.328 0.000 0.283 79 I CB 0.406 38.248 38.000 -0.263 0.000 0.372 79 I HN -0.106 7.835 8.210 -0.448 0.000 0.183 80 I N -3.899 116.451 120.570 -0.367 0.000 3.016 80 I HA 0.152 4.262 4.170 -0.291 -0.115 0.307 80 I C -2.115 173.840 176.117 -0.270 0.000 1.516 80 I CA -0.920 60.121 61.300 -0.432 0.000 0.938 80 I CB 3.635 41.140 38.000 -0.824 0.000 1.335 80 I HN -0.217 7.808 8.210 -0.309 0.000 0.553 81 M N 0.469 119.976 119.600 -0.155 0.000 2.296 81 M HA 0.343 5.107 4.480 0.199 -0.165 0.268 81 M C -2.338 174.017 176.300 0.091 0.000 1.048 81 M CA 0.448 55.795 55.300 0.078 0.000 0.966 81 M CB 2.958 35.631 32.600 0.122 0.000 1.912 81 M HN 0.204 8.380 8.290 -0.190 0.000 0.484 82 T N 2.599 117.264 114.554 0.185 0.000 3.758 82 T HA -0.032 4.317 4.350 -0.001 0.000 0.443 82 T C -1.869 172.889 174.700 0.097 0.000 1.245 82 T CA 0.606 62.761 62.100 0.092 0.000 1.066 82 T CB 1.203 70.119 68.868 0.079 0.000 1.371 82 T HN -0.258 8.160 8.240 0.297 0.000 0.434 83 A N 6.552 129.308 122.820 -0.107 0.000 3.037 83 A HA 0.105 4.424 4.320 -0.002 0.000 0.192 83 A C -0.774 176.759 177.584 -0.085 0.000 2.048 83 A CA 0.622 52.584 52.037 -0.124 0.000 0.928 83 A CB 0.500 19.381 19.000 -0.199 0.000 1.895 83 A HN 0.335 8.342 8.150 -0.239 0.000 0.777 84 H N -1.784 117.310 119.070 0.041 0.000 1.452 84 H HA -0.214 4.353 4.556 0.019 0.000 0.090 84 H C -0.897 174.448 175.328 0.030 0.000 2.619 84 H CA 0.900 56.966 56.048 0.030 0.000 1.901 84 H CB -0.873 28.907 29.762 0.031 0.000 2.257 84 H HN 0.591 8.972 8.280 0.169 0.000 0.961 85 S N 2.223 118.035 115.700 0.186 0.000 2.573 85 S HA -0.187 4.326 4.470 0.071 0.000 0.277 85 S C -0.884 173.776 174.600 0.099 0.000 1.346 85 S CA 0.899 59.159 58.200 0.099 0.000 1.034 85 S CB 0.944 64.187 63.200 0.072 0.000 0.879 85 S HN -0.003 8.435 8.310 0.213 0.000 0.528 86 D N -2.549 117.894 120.400 0.072 0.000 4.135 86 D HA 0.041 4.740 4.640 0.097 0.000 0.227 86 D C -0.285 176.053 176.300 0.063 0.000 1.501 86 D CA 0.013 54.072 54.000 0.098 0.000 1.027 86 D CB -0.392 40.515 40.800 0.177 0.000 1.320 86 D HN 0.032 8.429 8.370 0.046 0.000 0.855 87 L N -2.941 118.297 121.223 0.026 0.000 2.362 87 L HA -0.209 4.104 4.340 -0.046 0.000 0.219 87 L C 0.038 176.901 176.870 -0.011 0.000 1.134 87 L CA 2.352 57.183 54.840 -0.014 0.000 0.807 87 L CB -0.407 41.642 42.059 -0.017 0.000 0.927 87 L HN -0.221 8.027 8.230 0.029 0.000 0.447 88 D N -2.486 117.932 120.400 0.030 0.000 2.183 88 D HA -0.090 4.559 4.640 0.015 0.000 0.205 88 D C 0.741 177.087 176.300 0.075 0.000 0.962 88 D CA 2.827 56.849 54.000 0.037 0.000 0.849 88 D CB -0.406 40.419 40.800 0.042 0.000 0.978 88 D HN -0.217 8.135 8.370 0.048 0.047 0.488 89 A N -1.751 121.157 122.820 0.147 0.000 2.169 89 A HA 0.102 4.538 4.320 0.193 0.000 0.212 89 A C 0.376 178.217 177.584 0.428 0.000 1.153 89 A CA 1.797 54.009 52.037 0.292 0.000 0.756 89 A CB -0.899 18.337 19.000 0.392 0.000 0.813 89 A HN -0.054 8.090 8.150 0.148 0.095 0.471 90 A N -3.495 119.385 122.820 0.100 0.000 2.278 90 A HA -0.073 4.099 4.320 -0.246 0.000 0.212 90 A C -0.366 176.747 177.584 -0.785 0.000 1.213 90 A CA 0.880 52.699 52.037 -0.363 0.000 0.840 90 A CB -0.004 18.817 19.000 -0.299 0.000 0.866 90 A HN -0.084 8.009 8.150 0.048 0.085 0.489 91 V N -7.010 112.773 119.914 -0.219 0.000 3.629 91 V HA 0.241 4.226 4.120 -0.224 0.000 0.194 91 V C 1.585 177.739 176.094 0.100 0.000 1.343 91 V CA 1.408 63.641 62.300 -0.113 0.000 1.292 91 V CB 1.084 32.856 31.823 -0.086 0.000 1.287 91 V HN -0.692 7.311 8.190 -0.007 0.183 0.554 92 S N 1.940 117.696 115.700 0.092 0.000 2.442 92 S HA -0.305 4.217 4.470 0.087 0.000 0.236 92 S C 0.251 174.940 174.600 0.149 0.000 1.007 92 S CA 4.012 62.272 58.200 0.100 0.000 0.965 92 S CB -0.005 63.230 63.200 0.059 0.000 0.773 92 S HN 0.325 8.671 8.310 0.060 0.000 0.504 93 A N -2.590 120.377 122.820 0.244 0.000 2.415 93 A HA 0.215 4.708 4.320 0.105 -0.110 0.248 93 A C -0.758 177.073 177.584 0.410 0.000 1.299 93 A CA 0.075 52.260 52.037 0.246 0.000 0.899 93 A CB -0.520 18.584 19.000 0.172 0.000 0.997 93 A HN -0.402 7.798 8.150 0.281 0.119 0.506 94 Y N -3.105 117.267 120.300 0.120 0.000 2.527 94 Y HA 0.138 4.788 4.550 0.167 0.000 0.247 94 Y C -0.525 175.462 175.900 0.144 0.000 1.138 94 Y CA -0.248 57.935 58.100 0.140 0.000 1.228 94 Y CB 1.907 40.434 38.460 0.112 0.000 1.252 94 Y HN -0.397 7.940 8.280 0.418 0.194 0.531 95 Q N -3.215 116.743 119.800 0.262 0.000 2.407 95 Q HA 0.032 4.509 4.340 0.228 0.000 0.231 95 Q C -1.855 174.230 176.000 0.142 0.000 0.668 95 Q CA 0.259 56.181 55.803 0.197 0.000 1.042 95 Q CB 0.956 29.789 28.738 0.160 0.000 1.413 95 Q HN -0.612 7.803 8.270 0.242 0.000 0.350 96 Q N -2.166 117.715 119.800 0.134 0.000 1.501 96 Q HA 0.087 4.465 4.340 0.063 0.000 0.144 96 Q C 0.101 176.126 176.000 0.041 0.000 0.465 96 Q CA 0.750 56.596 55.803 0.071 0.000 0.797 96 Q CB 0.837 29.603 28.738 0.047 0.000 0.824 96 Q HN -0.475 7.887 8.270 0.154 0.000 0.167 97 G N 1.591 110.412 108.800 0.035 0.000 3.263 97 G HA2 -0.108 3.882 3.960 0.050 0.000 0.246 97 G HA3 -0.108 3.879 3.960 0.045 0.000 0.246 97 G C -1.731 173.181 174.900 0.020 0.000 0.982 97 G CA 0.044 45.174 45.100 0.050 0.000 1.897 97 G HN 0.361 8.583 8.290 0.047 0.096 0.624 98 A N -0.555 122.241 122.820 -0.041 0.000 2.435 98 A HA -0.235 3.748 4.320 -0.562 0.000 0.686 98 A C -2.040 175.395 177.584 -0.248 0.000 0.138 98 A CA 0.263 52.108 52.037 -0.320 0.000 0.024 98 A CB 0.231 19.037 19.000 -0.324 0.000 3.974 98 A HN -0.187 7.877 8.150 0.012 0.093 0.548 99 F N -2.511 117.422 119.950 -0.027 0.000 2.789 99 F HA 0.025 4.615 4.527 -0.041 -0.087 0.300 99 F C -0.578 175.107 175.800 -0.190 0.000 1.132 99 F CA -0.739 57.211 58.000 -0.083 0.000 1.404 99 F CB 0.168 39.129 39.000 -0.065 0.000 1.114 99 F HN 0.195 7.379 8.300 -1.860 0.000 0.584 100 D N -0.284 119.988 120.400 -0.214 0.000 2.539 100 D HA 0.095 4.692 4.640 -0.072 0.000 0.276 100 D C -1.929 174.325 176.300 -0.077 0.000 1.206 100 D CA -0.160 53.761 54.000 -0.132 0.000 1.081 100 D CB 1.520 42.212 40.800 -0.180 0.000 1.142 100 D HN -0.602 7.387 8.370 -0.558 0.047 0.595 101 Y N -2.117 118.075 120.300 -0.180 0.000 2.527 101 Y HA 0.004 4.486 4.550 -0.113 0.000 0.328 101 Y C -2.316 173.492 175.900 -0.153 0.000 1.216 101 Y CA 0.087 58.111 58.100 -0.126 0.000 1.152 101 Y CB 2.865 41.286 38.460 -0.066 0.000 1.342 101 Y HN 0.017 8.279 8.280 -0.030 0.000 0.465 102 L N 4.496 125.848 121.223 0.215 0.000 2.637 102 L HA 0.519 4.801 4.340 -0.096 0.000 0.241 102 L C -2.203 174.912 176.870 0.407 0.000 1.398 102 L CA -2.889 51.931 54.840 -0.034 0.000 0.895 102 L CB 1.908 43.499 42.059 -0.780 0.000 1.183 102 L HN 0.010 8.348 8.230 0.181 0.000 0.497 103 P HA 0.074 4.707 4.420 0.355 0.000 0.274 103 P C -1.236 176.226 177.300 0.269 0.000 1.246 103 P CA -1.481 61.792 63.100 0.289 0.000 0.795 103 P CB 0.519 32.217 31.700 -0.003 0.000 1.006 104 K N -3.737 116.746 120.400 0.138 0.000 0.820 104 K HA -0.248 4.073 4.320 0.002 0.000 0.789 104 K C -2.017 174.574 176.600 -0.016 0.000 2.208 104 K CA 0.689 57.009 56.287 0.054 0.000 1.494 104 K CB -0.712 31.821 32.500 0.054 0.000 2.681 104 K HN 0.256 8.563 8.250 0.095 0.000 0.276 105 P HA 0.116 4.171 4.420 -0.608 0.000 0.235 105 P C -1.242 175.868 177.300 -0.316 0.000 1.765 105 P CA -0.396 62.495 63.100 -0.348 0.000 1.034 105 P CB -1.953 29.620 31.700 -0.211 0.000 1.984 106 F N -0.740 119.211 119.950 0.001 0.000 2.553 106 F HA -0.285 4.242 4.527 -0.001 0.000 0.292 106 F C -0.187 175.606 175.800 -0.012 0.000 1.267 106 F CA -0.285 57.713 58.000 -0.002 0.000 1.323 106 F CB -0.451 38.551 39.000 0.004 0.000 1.266 106 F HN -0.308 7.689 8.300 -0.427 0.046 0.537 107 D N -3.036 117.548 120.400 0.307 0.000 2.588 107 D HA 0.162 4.843 4.640 0.070 0.000 0.268 107 D C -0.300 176.133 176.300 0.222 0.000 1.176 107 D CA -1.572 52.525 54.000 0.162 0.000 1.080 107 D CB 1.750 42.602 40.800 0.086 0.000 1.186 107 D HN -0.353 8.220 8.370 0.338 0.000 0.619 108 I N 0.059 120.685 120.570 0.093 0.000 2.130 108 I HA -0.218 4.008 4.170 0.093 0.000 0.234 108 I C 1.609 177.749 176.117 0.039 0.000 1.067 108 I CA 2.404 63.739 61.300 0.057 0.000 1.339 108 I CB -0.243 37.751 38.000 -0.011 0.000 1.073 108 I HN 0.158 8.396 8.210 0.047 0.000 0.405 109 D N -0.074 120.339 120.400 0.021 0.000 2.133 109 D HA -0.389 4.251 4.640 -0.001 0.000 0.195 109 D C 1.990 178.294 176.300 0.007 0.000 0.997 109 D CA 4.581 58.586 54.000 0.009 0.000 0.840 109 D CB -0.378 40.426 40.800 0.008 0.000 0.947 109 D HN 0.441 8.821 8.370 0.017 0.000 0.452 110 E N -3.530 116.688 120.200 0.029 0.000 2.265 110 E HA -0.210 4.141 4.350 0.003 0.000 0.196 110 E C 0.443 177.019 176.600 -0.040 0.000 0.996 110 E CA 2.055 58.467 56.400 0.019 0.000 0.832 110 E CB -0.338 29.400 29.700 0.064 0.000 0.756 110 E HN 0.379 8.772 8.360 0.049 -0.003 0.491 111 A N -2.502 120.298 122.820 -0.033 0.000 1.901 111 A HA -0.066 4.025 4.320 -0.382 0.000 0.210 111 A C 1.653 179.162 177.584 -0.124 0.000 1.208 111 A CA 2.203 54.130 52.037 -0.184 0.000 0.644 111 A CB 0.814 19.767 19.000 -0.079 0.000 0.863 111 A HN -0.190 7.783 8.150 0.039 0.200 0.454 112 V N -0.330 119.554 119.914 -0.051 0.000 2.270 112 V HA -0.463 3.631 4.120 -0.043 0.000 0.245 112 V C 2.590 178.663 176.094 -0.036 0.000 1.043 112 V CA 3.439 65.716 62.300 -0.038 0.000 1.014 112 V CB -0.902 30.909 31.823 -0.019 0.000 0.645 112 V HN 0.717 8.764 8.190 -0.020 0.131 0.447 113 A N 0.149 122.953 122.820 -0.028 0.000 2.131 113 A HA -0.247 4.066 4.320 -0.012 0.000 0.220 113 A C 1.964 179.530 177.584 -0.030 0.000 1.158 113 A CA 2.816 54.841 52.037 -0.020 0.000 0.665 113 A CB -0.956 18.036 19.000 -0.012 0.000 0.795 113 A HN 0.579 8.581 8.150 -0.023 0.134 0.460 114 L N -4.475 116.713 121.223 -0.058 0.000 2.341 114 L HA -0.142 4.165 4.340 -0.055 0.000 0.214 114 L C 0.945 177.779 176.870 -0.060 0.000 1.115 114 L CA 1.854 56.649 54.840 -0.075 0.000 0.820 114 L CB 0.483 42.462 42.059 -0.134 0.000 0.944 114 L HN -0.258 7.815 8.230 -0.073 0.113 0.452 115 V N -0.647 119.235 119.914 -0.053 0.000 2.878 115 V HA -0.347 3.753 4.120 -0.033 0.000 0.250 115 V C 1.676 177.775 176.094 0.009 0.000 1.075 115 V CA 2.847 65.129 62.300 -0.029 0.000 1.096 115 V CB -0.159 31.641 31.823 -0.038 0.000 0.724 115 V HN 0.331 8.302 8.190 -0.056 0.186 0.467 116 E N -0.866 119.337 120.200 0.004 0.000 2.274 116 E HA -0.283 4.080 4.350 0.021 0.000 0.194 116 E C 2.190 178.814 176.600 0.040 0.000 0.996 116 E CA 3.180 59.591 56.400 0.019 0.000 0.840 116 E CB -0.255 29.451 29.700 0.009 0.000 0.772 116 E HN -0.129 8.132 8.360 -0.009 0.093 0.491 117 R N -3.056 117.466 120.500 0.037 0.000 2.210 117 R HA -0.035 4.345 4.340 0.067 0.000 0.203 117 R C 1.125 177.488 176.300 0.104 0.000 1.010 117 R CA 2.410 58.543 56.100 0.056 0.000 1.008 117 R CB -0.603 29.707 30.300 0.016 0.000 0.923 117 R HN -0.582 7.674 8.270 0.016 0.024 0.469 118 A N -2.049 120.848 122.820 0.129 0.000 2.021 118 A HA -0.064 4.491 4.320 0.392 0.000 0.216 118 A C 0.884 178.663 177.584 0.326 0.000 1.163 118 A CA 1.762 53.985 52.037 0.311 0.000 0.676 118 A CB -0.278 18.867 19.000 0.241 0.000 0.818 118 A HN -0.684 7.367 8.150 0.080 0.147 0.453 119 I N -2.655 118.026 120.570 0.185 0.000 2.233 119 I HA -0.304 3.972 4.170 0.176 0.000 0.243 119 I C 2.278 178.493 176.117 0.164 0.000 1.093 119 I CA 3.233 64.622 61.300 0.148 0.000 1.380 119 I CB 0.455 38.492 38.000 0.061 0.000 1.067 119 I HN -0.416 7.753 8.210 0.124 0.116 0.413 120 S N -0.659 115.122 115.700 0.135 0.000 2.489 120 S HA -0.206 4.318 4.470 0.090 0.000 0.228 120 S C 2.027 176.698 174.600 0.119 0.000 0.995 120 S CA 2.017 60.281 58.200 0.107 0.000 0.934 120 S CB -0.266 62.975 63.200 0.070 0.000 0.771 120 S HN -0.509 7.872 8.310 0.119 0.000 0.522 121 H N 2.077 121.159 119.070 0.021 0.000 2.518 121 H HA -0.246 4.225 4.556 -0.141 0.000 0.289 121 H C 0.901 176.165 175.328 -0.106 0.000 1.051 121 H CA 2.704 58.678 56.048 -0.123 0.000 1.280 121 H CB -0.285 29.286 29.762 -0.319 0.000 1.380 121 H HN -0.518 7.841 8.280 0.276 0.087 0.566 122 Y N -2.381 117.913 120.300 -0.010 0.000 2.263 122 Y HA -0.143 4.385 4.550 -0.037 0.000 0.292 122 Y C 0.108 175.970 175.900 -0.065 0.000 1.130 122 Y CA 2.350 60.435 58.100 -0.024 0.000 1.179 122 Y CB 1.204 39.682 38.460 0.030 0.000 0.998 122 Y HN -0.921 7.397 8.280 0.317 0.152 0.532 123 Q N -0.335 119.547 119.800 0.136 0.000 2.337 123 Q HA 0.002 4.390 4.340 0.080 0.000 0.255 123 Q C -0.185 175.790 176.000 -0.041 0.000 0.997 123 Q CA -1.148 54.689 55.803 0.055 0.000 0.925 123 Q CB 0.547 29.317 28.738 0.053 0.000 1.212 123 Q HN -0.683 7.572 8.270 0.144 0.102 0.436 124 E N 0.000 120.159 120.200 -0.069 0.000 2.725 124 E HA 0.000 4.251 4.350 -0.166 0.000 0.291 124 E CA 0.000 56.337 56.400 -0.106 0.000 0.976 124 E CB 0.000 29.649 29.700 -0.084 0.000 0.812 124 E HN 0.000 8.330 8.360 -0.050 0.000 0.440