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 2e7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGKL SEHLRYCDSI LREMLSKKHA AYAWPFYKPV DAEALELHDY DATA SEQUENCE HDIIKHPMDL STVKRKMDGR EYPDAQGFAA DVRLMFSNCY KYNPPDHEVV DATA SEQUENCE AMARKLQDVF EMRFAKM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 S N 0.414 116.110 115.700 -0.007 0.000 2.451 2 S HA 0.253 4.720 4.470 -0.006 0.000 0.301 2 S C 0.855 175.453 174.600 -0.004 0.000 1.116 2 S CA -0.983 57.215 58.200 -0.005 0.000 1.093 2 S CB 1.399 64.598 63.200 -0.002 0.000 1.017 2 S HN 0.099 8.406 8.310 -0.006 0.000 0.482 3 S N 3.861 119.559 115.700 -0.004 0.000 3.486 3 S HA -0.232 4.237 4.470 -0.002 0.000 0.371 3 S C -1.180 173.418 174.600 -0.003 0.000 1.001 3 S CA 0.455 58.654 58.200 -0.002 0.000 1.164 3 S CB -0.481 62.721 63.200 0.003 0.000 0.911 3 S HN 0.690 8.997 8.310 -0.004 0.000 0.472 4 G N -0.725 108.067 108.800 -0.013 0.000 2.088 4 G HA2 -0.163 3.785 3.960 -0.019 0.000 0.222 4 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.222 4 G C -1.819 173.067 174.900 -0.023 0.000 1.690 4 G CA -0.566 44.525 45.100 -0.014 0.000 0.923 4 G HN -0.846 7.423 8.290 -0.018 0.010 0.730 5 S N 4.949 120.624 115.700 -0.041 0.000 2.701 5 S HA 0.099 4.547 4.470 -0.037 0.000 0.317 5 S C 0.114 174.699 174.600 -0.024 0.000 1.149 5 S CA 0.040 58.213 58.200 -0.044 0.000 1.052 5 S CB 0.124 63.275 63.200 -0.082 0.000 1.257 5 S HN 0.161 8.437 8.310 -0.056 0.000 0.532 6 S N 5.876 121.567 115.700 -0.015 0.000 2.670 6 S HA -0.101 4.368 4.470 -0.002 0.000 0.308 6 S C 1.087 175.682 174.600 -0.008 0.000 1.232 6 S CA 0.106 58.302 58.200 -0.007 0.000 1.126 6 S CB 0.554 63.750 63.200 -0.006 0.000 0.897 6 S HN -0.335 7.966 8.310 -0.016 0.000 0.508 7 G N 2.958 111.756 108.800 -0.002 0.000 2.744 7 G HA2 -0.067 3.889 3.960 -0.006 0.000 0.257 7 G HA3 -0.067 3.894 3.960 0.002 0.000 0.257 7 G C -0.970 173.928 174.900 -0.005 0.000 1.244 7 G CA 0.046 45.145 45.100 -0.003 0.000 0.916 7 G HN -0.015 8.276 8.290 0.003 0.000 0.564 8 G N -2.420 106.377 108.800 -0.005 0.000 1.875 8 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.218 8 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.218 8 G C -1.215 173.684 174.900 -0.002 0.000 1.648 8 G CA -0.402 44.696 45.100 -0.004 0.000 0.941 8 G HN -0.144 8.143 8.290 -0.004 0.000 0.689 9 K N -0.442 119.957 120.400 -0.001 0.000 3.129 9 K HA -0.327 3.994 4.320 0.001 0.000 0.273 9 K C -1.655 174.949 176.600 0.006 0.000 1.123 9 K CA 0.665 56.953 56.287 0.002 0.000 0.800 9 K CB -1.072 31.430 32.500 0.003 0.000 1.238 9 K HN 0.273 8.522 8.250 -0.003 0.000 0.492 10 L N -3.862 117.363 121.223 0.003 0.000 2.434 10 L HA 0.271 4.622 4.340 0.018 0.000 0.260 10 L C -0.441 176.429 176.870 -0.001 0.000 0.983 10 L CA -1.808 53.036 54.840 0.007 0.000 0.820 10 L CB 3.414 45.473 42.059 0.000 0.000 1.361 10 L HN -0.599 7.609 8.230 -0.001 0.022 0.410 11 S N 0.968 116.671 115.700 0.004 0.000 2.566 11 S HA -0.107 4.341 4.470 -0.036 0.000 0.280 11 S C 1.430 176.003 174.600 -0.045 0.000 1.343 11 S CA -0.578 57.608 58.200 -0.023 0.000 1.036 11 S CB 1.239 64.435 63.200 -0.007 0.000 0.866 11 S HN 0.221 8.545 8.310 0.022 0.000 0.526 12 E N 5.197 125.328 120.200 -0.115 0.000 2.208 12 E HA -0.390 3.925 4.350 -0.059 0.000 0.202 12 E C 1.102 177.679 176.600 -0.037 0.000 1.014 12 E CA 2.821 59.148 56.400 -0.122 0.000 0.819 12 E CB -0.299 29.261 29.700 -0.232 0.000 0.735 12 E HN 0.691 8.969 8.360 -0.137 0.000 0.469 13 H N -0.685 118.358 119.070 -0.045 0.000 2.361 13 H HA -0.020 4.467 4.556 -0.115 0.000 0.308 13 H C 2.484 177.789 175.328 -0.038 0.000 1.053 13 H CA 1.580 57.579 56.048 -0.082 0.000 1.377 13 H CB 0.555 30.244 29.762 -0.122 0.000 1.434 13 H HN -0.807 7.347 8.280 -0.161 0.029 0.548 14 L N -0.268 121.014 121.223 0.099 0.000 2.011 14 L HA -0.524 3.789 4.340 -0.045 0.000 0.225 14 L C 1.564 178.413 176.870 -0.036 0.000 1.084 14 L CA 3.747 58.589 54.840 0.002 0.000 0.791 14 L CB -0.585 41.485 42.059 0.018 0.000 0.898 14 L HN 0.021 8.314 8.230 0.105 0.000 0.440 15 R N -3.410 117.093 120.500 0.004 0.000 2.165 15 R HA -0.500 3.822 4.340 -0.030 0.000 0.254 15 R C 2.046 178.347 176.300 0.001 0.000 1.153 15 R CA 3.056 59.154 56.100 -0.003 0.000 0.971 15 R CB -0.858 29.453 30.300 0.018 0.000 0.878 15 R HN -0.168 8.111 8.270 0.015 0.000 0.449 16 Y N 0.611 120.863 120.300 -0.080 0.000 2.243 16 Y HA -0.181 4.329 4.550 -0.066 0.000 0.293 16 Y C 1.360 177.185 175.900 -0.125 0.000 1.124 16 Y CA 2.577 60.625 58.100 -0.087 0.000 1.159 16 Y CB 0.777 39.185 38.460 -0.088 0.000 1.008 16 Y HN -0.343 7.925 8.280 0.170 0.114 0.527 17 C N -0.900 118.438 119.300 0.063 0.000 2.413 17 C HA -0.568 3.968 4.460 0.127 0.000 0.277 17 C C 1.673 176.420 174.990 -0.406 0.000 1.228 17 C CA 6.092 65.022 59.018 -0.147 0.000 1.731 17 C CB -0.548 26.959 27.740 -0.388 0.000 2.042 17 C HN 0.049 8.253 8.230 0.092 0.081 0.468 18 D N -0.847 119.292 120.400 -0.436 0.000 2.244 18 D HA -0.382 4.015 4.640 -0.404 0.000 0.197 18 D C 1.810 178.012 176.300 -0.163 0.000 1.006 18 D CA 3.425 57.241 54.000 -0.308 0.000 0.888 18 D CB -0.099 40.599 40.800 -0.170 0.000 0.912 18 D HN 0.191 8.345 8.370 -0.361 0.000 0.452 19 S N -0.933 114.655 115.700 -0.186 0.000 2.348 19 S HA -0.207 4.207 4.470 -0.094 0.000 0.219 19 S C 2.094 176.665 174.600 -0.050 0.000 1.033 19 S CA 3.542 61.651 58.200 -0.151 0.000 0.974 19 S CB 0.223 63.246 63.200 -0.295 0.000 0.868 19 S HN -0.508 7.499 8.310 -0.246 0.155 0.459 20 I N 2.933 123.486 120.570 -0.028 0.000 2.290 20 I HA -0.420 3.822 4.170 0.119 0.000 0.253 20 I C 2.194 178.480 176.117 0.281 0.000 1.112 20 I CA 3.213 64.618 61.300 0.174 0.000 1.377 20 I CB -0.842 37.370 38.000 0.353 0.000 1.060 20 I HN -0.172 7.884 8.210 -0.138 0.071 0.428 21 L N -0.762 120.633 121.223 0.285 0.000 2.102 21 L HA -0.216 4.308 4.340 0.305 0.000 0.202 21 L C 0.857 177.822 176.870 0.158 0.000 1.076 21 L CA 3.472 58.478 54.840 0.278 0.000 0.761 21 L CB -0.382 41.879 42.059 0.337 0.000 0.921 21 L HN -0.639 7.680 8.230 0.206 0.035 0.444 22 R N -1.630 118.930 120.500 0.099 0.000 2.159 22 R HA -0.396 3.979 4.340 0.058 0.000 0.237 22 R C 1.146 177.501 176.300 0.093 0.000 1.131 22 R CA 2.595 58.734 56.100 0.066 0.000 0.982 22 R CB -1.234 29.080 30.300 0.024 0.000 0.868 22 R HN -0.662 7.576 8.270 0.076 0.078 0.453 23 E N -2.040 118.236 120.200 0.127 0.000 2.051 23 E HA -0.209 4.227 4.350 0.143 0.000 0.189 23 E C 2.357 179.141 176.600 0.307 0.000 0.979 23 E CA 1.886 58.398 56.400 0.186 0.000 0.803 23 E CB 0.275 30.090 29.700 0.191 0.000 0.761 23 E HN -0.380 8.017 8.360 0.122 0.035 0.451 24 M N -2.308 117.463 119.600 0.285 0.000 2.446 24 M HA -0.301 4.409 4.480 0.384 0.000 0.263 24 M C 0.552 177.032 176.300 0.300 0.000 1.066 24 M CA 3.173 58.655 55.300 0.303 0.000 1.087 24 M CB 0.400 33.128 32.600 0.212 0.000 1.406 24 M HN -0.852 7.582 8.290 0.239 0.000 0.459 25 L N -3.848 117.501 121.223 0.210 0.000 2.851 25 L HA 0.246 4.724 4.340 0.229 0.000 0.237 25 L C 0.086 177.068 176.870 0.187 0.000 1.257 25 L CA -0.931 54.003 54.840 0.157 0.000 1.061 25 L CB -0.503 41.556 42.059 -0.000 0.000 1.372 25 L HN -0.868 7.302 8.230 0.179 0.168 0.493 26 S N 0.239 116.058 115.700 0.199 0.000 2.565 26 S HA 0.167 4.685 4.470 0.080 0.000 0.290 26 S C 0.456 175.095 174.600 0.064 0.000 1.150 26 S CA -1.870 56.380 58.200 0.083 0.000 1.058 26 S CB 2.114 65.295 63.200 -0.031 0.000 1.032 26 S HN -0.576 7.788 8.310 0.257 0.100 0.510 27 K N 6.225 126.647 120.400 0.037 0.000 2.360 27 K HA -0.327 4.023 4.320 0.050 0.000 0.201 27 K C 1.446 178.008 176.600 -0.063 0.000 1.046 27 K CA 3.284 59.579 56.287 0.012 0.000 0.940 27 K CB -0.301 32.205 32.500 0.011 0.000 0.748 27 K HN 0.665 8.936 8.250 0.034 0.000 0.465 28 K N -1.198 119.119 120.400 -0.137 0.000 2.007 28 K HA -0.208 4.046 4.320 -0.110 0.000 0.206 28 K C 2.622 179.060 176.600 -0.270 0.000 1.047 28 K CA 2.349 58.513 56.287 -0.206 0.000 0.937 28 K CB -0.145 32.163 32.500 -0.320 0.000 0.718 28 K HN -0.648 7.455 8.250 -0.141 0.062 0.438 29 H N -1.242 117.723 119.070 -0.175 0.000 2.548 29 H HA -0.002 3.914 4.556 -1.067 0.000 0.268 29 H C 1.552 176.508 175.328 -0.622 0.000 0.975 29 H CA 0.610 56.341 56.048 -0.529 0.000 1.195 29 H CB -0.364 29.339 29.762 -0.099 0.000 1.397 29 H HN -0.574 7.469 8.280 -0.396 0.000 0.572 30 A N -0.117 122.584 122.820 -0.198 0.000 1.917 30 A HA -0.422 3.693 4.320 -0.342 0.000 0.219 30 A C 1.084 178.582 177.584 -0.143 0.000 1.182 30 A CA 3.150 55.048 52.037 -0.232 0.000 0.633 30 A CB -0.925 17.979 19.000 -0.161 0.000 0.819 30 A HN 0.132 8.055 8.150 -0.119 0.156 0.448 31 A N -2.232 120.498 122.820 -0.151 0.000 1.940 31 A HA -0.289 4.153 4.320 0.204 0.000 0.221 31 A C 0.967 178.685 177.584 0.222 0.000 1.190 31 A CA 2.790 54.877 52.037 0.083 0.000 0.647 31 A CB -0.212 18.842 19.000 0.089 0.000 0.821 31 A HN 0.003 8.013 8.150 -0.220 0.008 0.457 32 Y N -11.573 108.820 120.300 0.154 0.000 2.588 32 Y HA 0.363 4.881 4.550 -0.053 0.000 0.247 32 Y C -0.876 175.030 175.900 0.010 0.000 1.157 32 Y CA -2.399 55.725 58.100 0.039 0.000 1.215 32 Y CB -0.199 38.317 38.460 0.093 0.000 1.245 32 Y HN -0.611 6.995 8.280 -0.944 0.108 0.534 33 A N -0.541 122.221 122.820 -0.097 0.000 2.469 33 A HA 0.292 4.774 4.320 0.270 0.000 0.245 33 A C 0.664 178.225 177.584 -0.038 0.000 1.221 33 A CA -0.383 51.707 52.037 0.088 0.000 0.946 33 A CB 0.573 19.671 19.000 0.163 0.000 1.049 33 A HN 0.126 7.906 8.150 -0.238 0.227 0.529 34 W N -1.275 119.800 121.300 -0.374 0.000 2.476 34 W HA 0.077 3.715 4.660 -1.703 0.000 0.281 34 W C -2.439 173.987 176.519 -0.155 0.000 1.230 34 W CA 2.134 59.077 57.345 -0.669 0.000 1.287 34 W CB -2.750 26.386 29.460 -0.539 0.000 1.108 34 W HN 0.557 8.446 8.180 -0.302 0.109 0.567 35 P HA -0.271 3.070 4.420 -1.800 0.000 0.221 35 P C -0.765 176.016 177.300 -0.866 0.000 1.141 35 P CA 2.310 64.535 63.100 -1.458 0.000 0.794 35 P CB -0.460 30.261 31.700 -1.631 0.000 0.764 36 F N -8.122 111.784 119.950 -0.074 0.000 2.881 36 F HA 0.236 4.750 4.527 -0.022 0.000 0.343 36 F C -0.775 175.174 175.800 0.248 0.000 1.233 36 F CA -1.385 56.631 58.000 0.027 0.000 1.262 36 F CB -0.744 38.192 39.000 -0.107 0.000 0.980 36 F HN -0.856 7.504 8.300 0.208 0.065 0.506 37 Y N 0.539 120.938 120.300 0.164 0.000 2.522 37 Y HA 0.009 4.639 4.550 0.133 0.000 0.277 37 Y C -0.291 175.671 175.900 0.104 0.000 1.104 37 Y CA 1.174 59.366 58.100 0.154 0.000 1.260 37 Y CB 1.556 40.139 38.460 0.205 0.000 1.151 37 Y HN 0.168 8.592 8.280 0.459 0.131 0.539 38 K N -1.927 118.623 120.400 0.250 0.000 2.156 38 K HA 0.448 4.832 4.320 0.108 0.000 0.250 38 K C -1.983 174.655 176.600 0.063 0.000 0.955 38 K CA -2.477 53.889 56.287 0.130 0.000 0.855 38 K CB 0.305 32.876 32.500 0.119 0.000 1.101 38 K HN -0.353 8.070 8.250 0.287 0.000 0.434 39 P HA 0.029 4.457 4.420 0.013 0.000 0.282 39 P C -1.007 176.263 177.300 -0.050 0.000 1.286 39 P CA -0.486 62.616 63.100 0.003 0.000 0.777 39 P CB 0.763 32.469 31.700 0.009 0.000 1.184 40 V N -0.351 119.518 119.914 -0.076 0.000 2.525 40 V HA 0.108 4.099 4.120 -0.216 0.000 0.299 40 V C -1.332 174.679 176.094 -0.139 0.000 1.034 40 V CA -0.595 61.584 62.300 -0.202 0.000 0.863 40 V CB 2.117 33.677 31.823 -0.439 0.000 0.999 40 V HN 0.066 8.241 8.190 -0.025 0.000 0.423 41 D N 7.517 127.829 120.400 -0.148 0.000 2.446 41 D HA 0.185 4.809 4.640 -0.027 0.000 0.251 41 D C -0.303 175.931 176.300 -0.111 0.000 1.137 41 D CA -1.325 52.628 54.000 -0.078 0.000 0.890 41 D CB 1.289 42.066 40.800 -0.039 0.000 1.071 41 D HN 0.219 8.486 8.370 -0.172 0.000 0.528 42 A N 6.091 128.840 122.820 -0.118 0.000 1.917 42 A HA -0.355 3.871 4.320 -0.157 0.000 0.219 42 A C 1.164 178.717 177.584 -0.052 0.000 1.182 42 A CA 2.715 54.685 52.037 -0.111 0.000 0.633 42 A CB -0.273 18.653 19.000 -0.124 0.000 0.819 42 A HN 0.669 8.762 8.150 -0.095 0.000 0.448 43 E N -3.071 117.123 120.200 -0.011 0.000 2.007 43 E HA -0.281 4.070 4.350 0.001 0.000 0.194 43 E C 1.337 177.924 176.600 -0.022 0.000 0.999 43 E CA 2.175 58.573 56.400 -0.002 0.000 0.811 43 E CB 0.009 29.720 29.700 0.018 0.000 0.762 43 E HN -0.485 7.980 8.360 0.011 -0.098 0.450 44 A N -1.011 121.794 122.820 -0.025 0.000 1.851 44 A HA -0.151 4.156 4.320 -0.022 0.000 0.216 44 A C 0.920 178.478 177.584 -0.044 0.000 1.195 44 A CA 1.788 53.807 52.037 -0.029 0.000 0.622 44 A CB 0.245 19.229 19.000 -0.026 0.000 0.831 44 A HN -0.728 7.637 8.150 -0.019 -0.226 0.444 45 L N -1.885 119.299 121.223 -0.064 0.000 2.473 45 L HA -0.102 4.202 4.340 -0.060 0.000 0.268 45 L C 0.308 177.125 176.870 -0.088 0.000 1.215 45 L CA 0.728 55.522 54.840 -0.077 0.000 0.823 45 L CB 0.568 42.561 42.059 -0.109 0.000 1.099 45 L HN -0.093 8.094 8.230 -0.071 0.000 0.483 46 E N 0.950 121.095 120.200 -0.092 0.000 2.336 46 E HA -0.049 4.217 4.350 -0.141 0.000 0.214 46 E C -0.517 175.930 176.600 -0.254 0.000 1.144 46 E CA -0.633 55.680 56.400 -0.144 0.000 1.294 46 E CB -0.428 29.210 29.700 -0.103 0.000 1.263 46 E HN 0.302 8.619 8.360 -0.071 0.000 0.439 47 L N -0.642 120.477 121.223 -0.173 0.000 2.428 47 L HA -0.235 4.101 4.340 -0.007 0.000 0.266 47 L C 0.182 176.892 176.870 -0.267 0.000 1.269 47 L CA 1.416 56.194 54.840 -0.104 0.000 0.821 47 L CB 0.427 42.465 42.059 -0.035 0.000 1.095 47 L HN -0.591 7.455 8.230 -0.135 0.103 0.559 48 H N 0.417 119.578 119.070 0.152 0.000 2.854 48 H HA 0.195 4.804 4.556 0.088 0.000 0.275 48 H C -0.766 174.665 175.328 0.172 0.000 1.198 48 H CA -0.571 55.550 56.048 0.121 0.000 1.489 48 H CB 0.200 30.006 29.762 0.072 0.000 1.519 48 H HN -0.062 8.418 8.280 0.334 0.000 0.503 49 D N 3.072 123.598 120.400 0.209 0.000 2.699 49 D HA -0.381 4.447 4.640 0.133 -0.108 0.239 49 D C -0.605 175.843 176.300 0.246 0.000 1.136 49 D CA 0.735 54.845 54.000 0.184 0.000 0.668 49 D CB -0.799 40.096 40.800 0.158 0.000 1.060 49 D HN 0.506 8.958 8.370 0.135 0.000 0.429 50 Y N -0.138 120.194 120.300 0.054 0.000 2.060 50 Y HA -0.555 4.010 4.550 0.025 0.000 0.276 50 Y C 0.401 176.228 175.900 -0.121 0.000 1.127 50 Y CA 3.618 61.644 58.100 -0.123 0.000 1.104 50 Y CB 0.016 38.241 38.460 -0.393 0.000 0.983 50 Y HN 0.148 8.562 8.280 0.224 0.000 0.483 51 H N -1.696 117.167 119.070 -0.345 0.000 2.321 51 H HA -0.331 4.006 4.556 -0.712 -0.207 0.295 51 H C 1.682 176.854 175.328 -0.261 0.000 1.102 51 H CA 3.302 59.101 56.048 -0.415 0.000 1.266 51 H CB -1.141 28.513 29.762 -0.180 0.000 1.363 51 H HN 0.137 8.225 8.280 -0.320 0.000 0.492 52 D N -1.758 118.651 120.400 0.014 0.000 2.160 52 D HA -0.319 4.320 4.640 -0.001 0.000 0.189 52 D C 1.882 178.169 176.300 -0.022 0.000 1.003 52 D CA 2.980 56.986 54.000 0.009 0.000 0.846 52 D CB -0.874 39.958 40.800 0.053 0.000 0.949 52 D HN 0.131 8.536 8.370 0.063 0.003 0.446 53 I N -2.620 117.959 120.570 0.014 0.000 2.233 53 I HA -0.324 3.866 4.170 0.034 0.000 0.243 53 I C 0.011 176.093 176.117 -0.057 0.000 1.093 53 I CA 3.091 64.416 61.300 0.041 0.000 1.380 53 I CB 0.880 39.011 38.000 0.217 0.000 1.067 53 I HN -0.852 7.394 8.210 0.061 0.000 0.413 54 I N -2.781 117.665 120.570 -0.208 0.000 2.310 54 I HA 0.064 4.130 4.170 -0.173 0.000 0.287 54 I C -0.305 175.607 176.117 -0.342 0.000 1.073 54 I CA -2.114 59.008 61.300 -0.296 0.000 1.216 54 I CB -1.832 35.911 38.000 -0.428 0.000 1.415 54 I HN 0.137 8.172 8.210 -0.292 0.000 0.480 55 K N 5.853 126.047 120.400 -0.344 0.000 2.031 55 K HA -0.121 4.143 4.320 -0.230 -0.082 0.205 55 K C -0.333 176.125 176.600 -0.238 0.000 1.049 55 K CA 1.892 57.987 56.287 -0.321 0.000 0.939 55 K CB 0.386 32.659 32.500 -0.378 0.000 0.717 55 K HN 0.087 8.098 8.250 -0.398 0.000 0.438 56 H N -3.877 115.150 119.070 -0.072 0.000 2.628 56 H HA 0.449 4.975 4.556 -0.048 0.000 0.250 56 H C -2.193 173.113 175.328 -0.037 0.000 1.442 56 H CA -5.405 50.615 56.048 -0.048 0.000 1.282 56 H CB -1.025 28.719 29.762 -0.031 0.000 1.487 56 H HN -0.235 7.506 8.280 -0.897 0.000 0.544 57 P HA -0.047 4.440 4.420 0.112 0.000 0.272 57 P C -1.648 175.709 177.300 0.095 0.000 1.230 57 P CA 0.038 63.208 63.100 0.116 0.000 0.788 57 P CB 0.816 32.615 31.700 0.164 0.000 0.949 58 M N 1.703 121.349 119.600 0.076 0.000 2.578 58 M HA 0.324 4.822 4.480 0.029 0.000 0.276 58 M C -2.111 174.208 176.300 0.031 0.000 1.245 58 M CA -0.391 54.924 55.300 0.025 0.000 0.871 58 M CB 3.054 35.630 32.600 -0.041 0.000 1.722 58 M HN 0.282 8.631 8.290 0.098 0.000 0.473 59 D N 0.701 121.105 120.400 0.007 0.000 2.654 59 D HA 0.299 4.980 4.640 0.069 0.000 0.231 59 D C -0.767 175.523 176.300 -0.017 0.000 1.239 59 D CA -0.446 53.572 54.000 0.029 0.000 0.790 59 D CB 3.561 44.394 40.800 0.055 0.000 1.480 59 D HN -0.251 8.115 8.370 -0.007 0.000 0.442 60 L N 0.717 121.929 121.223 -0.019 0.000 1.978 60 L HA -0.503 3.778 4.340 -0.099 0.000 0.218 60 L C 1.313 178.162 176.870 -0.034 0.000 1.075 60 L CA 4.604 59.408 54.840 -0.060 0.000 0.767 60 L CB 0.020 42.035 42.059 -0.074 0.000 0.890 60 L HN 0.162 8.423 8.230 0.051 0.000 0.434 61 S N -2.215 113.463 115.700 -0.036 0.000 2.392 61 S HA -0.438 4.007 4.470 -0.042 0.000 0.232 61 S C 1.840 176.443 174.600 0.006 0.000 1.041 61 S CA 3.586 61.772 58.200 -0.025 0.000 1.026 61 S CB -0.377 62.813 63.200 -0.018 0.000 0.845 61 S HN 0.378 8.668 8.310 -0.033 0.000 0.465 62 T N 4.255 118.817 114.554 0.014 0.000 2.639 62 T HA -0.342 4.021 4.350 0.022 0.000 0.261 62 T C 1.516 176.253 174.700 0.061 0.000 1.053 62 T CA 4.691 66.807 62.100 0.027 0.000 1.158 62 T CB -0.136 68.746 68.868 0.024 0.000 0.863 62 T HN -0.601 7.521 8.240 0.008 0.123 0.413 63 V N 2.107 122.067 119.914 0.076 0.000 2.278 63 V HA -0.486 3.810 4.120 0.293 0.000 0.251 63 V C 1.995 178.246 176.094 0.261 0.000 1.062 63 V CA 4.025 66.438 62.300 0.189 0.000 1.038 63 V CB -0.825 31.042 31.823 0.074 0.000 0.646 63 V HN -0.402 7.804 8.190 0.028 0.000 0.447 64 K N -0.457 120.037 120.400 0.156 0.000 1.977 64 K HA -0.460 3.977 4.320 0.195 0.000 0.218 64 K C 2.264 178.935 176.600 0.119 0.000 1.051 64 K CA 3.691 60.063 56.287 0.142 0.000 0.953 64 K CB -0.099 32.439 32.500 0.063 0.000 0.727 64 K HN 0.045 8.349 8.250 0.094 0.002 0.445 65 R N -2.348 118.190 120.500 0.063 0.000 2.134 65 R HA -0.396 3.958 4.340 0.023 0.000 0.248 65 R C 2.682 178.988 176.300 0.011 0.000 1.143 65 R CA 2.821 58.938 56.100 0.028 0.000 0.957 65 R CB -0.678 29.627 30.300 0.009 0.000 0.867 65 R HN -0.595 7.705 8.270 0.050 0.000 0.441 66 K N -0.874 119.525 120.400 -0.001 0.000 2.032 66 K HA -0.319 3.877 4.320 -0.206 0.000 0.209 66 K C 2.423 178.950 176.600 -0.123 0.000 1.048 66 K CA 3.239 59.418 56.287 -0.181 0.000 0.927 66 K CB -0.203 32.064 32.500 -0.389 0.000 0.712 66 K HN -0.470 7.804 8.250 0.044 0.003 0.441 67 M N -0.483 119.262 119.600 0.241 0.000 2.229 67 M HA -0.256 4.530 4.480 0.510 0.000 0.264 67 M C 2.321 178.702 176.300 0.135 0.000 1.063 67 M CA 1.972 57.484 55.300 0.353 0.000 1.114 67 M CB -0.619 32.221 32.600 0.400 0.000 1.387 67 M HN 0.041 8.458 8.290 0.346 0.081 0.420 68 D N 0.476 120.925 120.400 0.082 0.000 2.144 68 D HA -0.153 4.510 4.640 0.039 0.000 0.200 68 D C 2.251 178.561 176.300 0.017 0.000 0.978 68 D CA 3.207 57.231 54.000 0.039 0.000 0.833 68 D CB -0.251 40.566 40.800 0.028 0.000 0.961 68 D HN 0.467 8.674 8.370 0.092 0.218 0.470 69 G N -3.908 104.890 108.800 -0.003 0.000 3.383 69 G HA2 0.025 3.979 3.960 -0.010 0.000 0.251 69 G HA3 0.025 3.964 3.960 -0.035 0.000 0.251 69 G C -0.960 173.927 174.900 -0.023 0.000 1.203 69 G CA -0.613 44.475 45.100 -0.020 0.000 0.852 69 G HN -0.309 7.975 8.290 -0.011 0.000 0.531 70 R N -4.079 116.423 120.500 0.004 0.000 3.610 70 R HA -0.491 3.893 4.340 0.074 0.000 0.274 70 R C 0.038 176.332 176.300 -0.009 0.000 1.123 70 R CA 0.718 56.834 56.100 0.027 0.000 0.747 70 R CB -3.491 26.823 30.300 0.024 0.000 1.149 70 R HN -0.577 7.507 8.270 0.024 0.200 0.471 71 E N -3.965 116.168 120.200 -0.113 0.000 2.153 71 E HA -0.213 4.072 4.350 -0.108 0.000 0.194 71 E C 0.724 177.231 176.600 -0.156 0.000 0.988 71 E CA 1.883 58.167 56.400 -0.194 0.000 0.811 71 E CB 0.142 29.634 29.700 -0.346 0.000 0.746 71 E HN -0.304 7.946 8.360 -0.136 0.029 0.466 72 Y N -0.528 119.824 120.300 0.086 0.000 2.465 72 Y HA -0.028 4.584 4.550 0.103 0.000 0.331 72 Y C -0.502 175.451 175.900 0.088 0.000 1.102 72 Y CA -1.929 56.238 58.100 0.111 0.000 1.358 72 Y CB -0.711 37.861 38.460 0.186 0.000 1.213 72 Y HN -0.549 7.619 8.280 -0.158 0.017 0.525 73 P HA -0.062 4.422 4.420 0.107 0.000 0.221 73 P C -1.439 175.949 177.300 0.145 0.000 1.150 73 P CA 0.769 63.955 63.100 0.143 0.000 0.800 73 P CB 0.781 32.550 31.700 0.115 0.000 0.787 74 D N -6.578 113.938 120.400 0.194 0.000 2.713 74 D HA 0.033 4.756 4.640 0.138 0.000 0.306 74 D C -0.545 175.889 176.300 0.224 0.000 1.299 74 D CA -1.553 52.551 54.000 0.172 0.000 0.823 74 D CB 0.950 41.837 40.800 0.144 0.000 1.353 74 D HN -0.716 7.776 8.370 0.251 0.029 0.447 75 A N -1.707 121.254 122.820 0.235 0.000 1.940 75 A HA -0.366 4.135 4.320 0.303 0.000 0.219 75 A C 1.523 179.351 177.584 0.407 0.000 1.176 75 A CA 3.256 55.487 52.037 0.323 0.000 0.631 75 A CB -0.126 19.041 19.000 0.278 0.000 0.814 75 A HN 0.658 8.935 8.150 0.212 0.000 0.446 76 Q N -1.979 118.008 119.800 0.313 0.000 2.030 76 Q HA -0.365 4.128 4.340 0.256 0.000 0.204 76 Q C 2.734 178.822 176.000 0.146 0.000 0.986 76 Q CA 3.058 58.999 55.803 0.229 0.000 0.843 76 Q CB -0.768 28.072 28.738 0.170 0.000 0.904 76 Q HN 0.105 8.528 8.270 0.276 0.013 0.420 77 G N -1.195 107.705 108.800 0.168 0.000 2.440 77 G HA2 -0.337 3.708 3.960 0.141 0.000 0.218 77 G HA3 -0.337 3.800 3.960 0.295 0.000 0.218 77 G C 0.852 175.731 174.900 -0.035 0.000 1.154 77 G CA 1.822 47.026 45.100 0.174 0.000 0.767 77 G HN -0.553 8.025 8.290 0.198 -0.170 0.552 78 F N 3.437 123.125 119.950 -0.436 0.000 2.051 78 F HA -0.469 2.481 4.527 -2.628 0.000 0.296 78 F C 0.735 176.304 175.800 -0.386 0.000 1.122 78 F CA 2.760 60.123 58.000 -1.063 0.000 1.201 78 F CB -0.059 38.559 39.000 -0.637 0.000 0.978 78 F HN -0.768 7.596 8.300 0.107 0.000 0.472 79 A N -1.636 120.995 122.820 -0.314 0.000 1.908 79 A HA -0.497 3.572 4.320 -0.417 0.000 0.218 79 A C 1.682 179.116 177.584 -0.250 0.000 1.181 79 A CA 2.942 54.833 52.037 -0.243 0.000 0.627 79 A CB -1.077 17.877 19.000 -0.077 0.000 0.818 79 A HN 0.292 8.584 8.150 0.237 0.000 0.445 80 A N -1.360 121.355 122.820 -0.174 0.000 1.870 80 A HA -0.498 3.755 4.320 -0.112 0.000 0.219 80 A C 1.889 179.362 177.584 -0.185 0.000 1.224 80 A CA 3.398 55.356 52.037 -0.131 0.000 0.650 80 A CB -0.937 18.031 19.000 -0.054 0.000 0.836 80 A HN 0.361 8.444 8.150 -0.112 0.000 0.454 81 D N -1.107 119.174 120.400 -0.197 0.000 2.126 81 D HA -0.360 4.204 4.640 -0.126 0.000 0.190 81 D C 2.380 178.496 176.300 -0.307 0.000 1.001 81 D CA 3.890 57.782 54.000 -0.181 0.000 0.841 81 D CB -0.363 40.399 40.800 -0.064 0.000 0.949 81 D HN -0.718 7.542 8.370 -0.183 0.000 0.446 82 V N -0.737 118.885 119.914 -0.487 0.000 2.282 82 V HA -0.498 3.245 4.120 -0.629 0.000 0.249 82 V C 2.015 177.773 176.094 -0.560 0.000 1.057 82 V CA 3.625 65.522 62.300 -0.672 0.000 1.032 82 V CB -0.735 30.463 31.823 -1.042 0.000 0.645 82 V HN -0.735 7.111 8.190 -0.573 0.000 0.447 83 R N -2.331 117.943 120.500 -0.376 0.000 2.096 83 R HA -0.387 3.942 4.340 -0.017 0.000 0.240 83 R C 2.577 178.839 176.300 -0.064 0.000 1.139 83 R CA 2.775 58.800 56.100 -0.125 0.000 0.952 83 R CB -0.571 29.684 30.300 -0.075 0.000 0.854 83 R HN -0.197 7.772 8.270 -0.366 0.081 0.436 84 L N 0.739 121.876 121.223 -0.143 0.000 1.989 84 L HA -0.311 3.986 4.340 -0.072 0.000 0.211 84 L C 1.620 178.419 176.870 -0.118 0.000 1.071 84 L CA 3.067 57.833 54.840 -0.124 0.000 0.749 84 L CB -0.423 41.521 42.059 -0.191 0.000 0.890 84 L HN -0.375 7.665 8.230 -0.184 0.080 0.431 85 M N -1.746 117.706 119.600 -0.247 0.000 2.128 85 M HA -0.504 3.884 4.480 -0.153 0.000 0.253 85 M C 1.654 177.767 176.300 -0.312 0.000 1.079 85 M CA 3.607 58.712 55.300 -0.325 0.000 1.082 85 M CB -0.821 31.409 32.600 -0.618 0.000 1.335 85 M HN -0.439 7.677 8.290 -0.290 0.000 0.401 86 F N -2.475 117.336 119.950 -0.233 0.000 2.053 86 F HA -0.199 4.144 4.527 -0.306 0.000 0.292 86 F C 2.752 178.524 175.800 -0.047 0.000 1.125 86 F CA 2.833 60.702 58.000 -0.218 0.000 1.193 86 F CB -0.603 38.299 39.000 -0.164 0.000 0.996 86 F HN -0.887 7.208 8.300 -0.326 0.010 0.470 87 S N -0.363 115.515 115.700 0.297 0.000 2.409 87 S HA -0.551 4.177 4.470 0.429 0.000 0.237 87 S C 2.008 176.743 174.600 0.225 0.000 1.060 87 S CA 3.417 61.789 58.200 0.285 0.000 1.052 87 S CB -0.172 63.127 63.200 0.166 0.000 0.871 87 S HN -0.320 8.158 8.310 0.280 0.000 0.465 88 N N 1.236 120.027 118.700 0.152 0.000 2.039 88 N HA -0.257 4.582 4.740 0.166 0.000 0.193 88 N C 1.775 177.378 175.510 0.156 0.000 1.044 88 N CA 3.068 56.208 53.050 0.150 0.000 0.847 88 N CB -0.794 37.765 38.487 0.120 0.000 1.030 88 N HN -0.110 8.309 8.380 0.111 0.027 0.422 89 C N 1.296 120.657 119.300 0.101 0.000 2.401 89 C HA -0.298 4.192 4.460 0.049 0.000 0.276 89 C C 1.966 176.973 174.990 0.029 0.000 1.233 89 C CA 2.947 61.978 59.018 0.020 0.000 1.753 89 C CB -1.250 26.474 27.740 -0.025 0.000 2.029 89 C HN -0.330 7.968 8.230 0.114 0.000 0.478 90 Y N -2.213 118.186 120.300 0.164 0.000 2.497 90 Y HA -0.274 4.336 4.550 0.099 0.000 0.292 90 Y C 1.135 177.090 175.900 0.092 0.000 1.137 90 Y CA 2.634 60.803 58.100 0.114 0.000 1.285 90 Y CB -0.938 37.584 38.460 0.103 0.000 0.991 90 Y HN -0.402 7.870 8.280 0.003 0.010 0.556 91 K N -1.695 118.852 120.400 0.245 0.000 2.102 91 K HA -0.152 4.264 4.320 0.160 0.000 0.206 91 K C 1.376 178.082 176.600 0.176 0.000 1.031 91 K CA 1.195 57.594 56.287 0.186 0.000 0.962 91 K CB 0.840 33.446 32.500 0.176 0.000 0.811 91 K HN -0.419 7.780 8.250 0.236 0.193 0.453 92 Y N -0.245 120.089 120.300 0.057 0.000 2.014 92 Y HA -0.315 4.265 4.550 0.050 0.000 0.270 92 Y C 0.443 176.340 175.900 -0.005 0.000 1.145 92 Y CA 2.812 60.936 58.100 0.040 0.000 1.106 92 Y CB 0.206 38.708 38.460 0.069 0.000 0.968 92 Y HN 0.066 8.529 8.280 0.305 0.000 0.484 93 N N -0.836 117.828 118.700 -0.061 0.000 2.454 93 N HA -0.014 4.483 4.740 -0.405 0.000 0.254 93 N C -1.845 173.628 175.510 -0.061 0.000 1.228 93 N CA -0.634 52.272 53.050 -0.240 0.000 0.900 93 N CB -0.604 37.656 38.487 -0.378 0.000 1.089 93 N HN -0.550 7.894 8.380 0.106 0.000 0.449 94 P HA 0.231 4.663 4.420 0.019 0.000 0.273 94 P C -0.813 176.545 177.300 0.096 0.000 1.250 94 P CA -1.477 61.646 63.100 0.038 0.000 0.793 94 P CB -0.591 31.131 31.700 0.037 0.000 1.011 95 P HA -0.060 4.421 4.420 0.102 0.000 0.239 95 P C -1.015 176.331 177.300 0.077 0.000 1.184 95 P CA 1.281 64.429 63.100 0.079 0.000 0.760 95 P CB 0.177 31.904 31.700 0.045 0.000 0.884 96 D N -3.479 116.968 120.400 0.080 0.000 2.398 96 D HA 0.018 4.685 4.640 0.046 0.000 0.210 96 D C -0.746 175.594 176.300 0.067 0.000 1.094 96 D CA -0.291 53.743 54.000 0.057 0.000 0.839 96 D CB 0.112 40.929 40.800 0.029 0.000 0.963 96 D HN -0.215 8.112 8.370 0.085 0.094 0.506 97 H N 2.193 121.277 119.070 0.024 0.000 2.767 97 H HA 0.063 4.628 4.556 0.016 0.000 0.316 97 H C 1.272 176.622 175.328 0.037 0.000 1.059 97 H CA 0.620 56.682 56.048 0.023 0.000 1.461 97 H CB 1.740 31.510 29.762 0.013 0.000 1.475 97 H HN -0.511 7.721 8.280 0.211 0.174 0.531 98 E N 9.186 129.339 120.200 -0.079 0.000 2.085 98 E HA -0.323 4.050 4.350 0.039 0.000 0.194 98 E C 1.261 177.935 176.600 0.123 0.000 0.994 98 E CA 3.143 59.556 56.400 0.021 0.000 0.801 98 E CB -0.663 29.023 29.700 -0.022 0.000 0.743 98 E HN 0.717 8.872 8.360 -0.343 0.000 0.453 99 V N 0.665 120.723 119.914 0.240 0.000 2.439 99 V HA -0.492 3.652 4.120 0.040 0.000 0.253 99 V C 0.973 177.131 176.094 0.107 0.000 1.074 99 V CA 3.909 66.297 62.300 0.146 0.000 1.076 99 V CB 0.147 32.042 31.823 0.121 0.000 0.664 99 V HN -0.625 7.762 8.190 0.341 0.007 0.461 100 V N -0.523 119.498 119.914 0.179 0.000 2.407 100 V HA -0.470 3.748 4.120 0.165 0.000 0.248 100 V C 1.161 177.390 176.094 0.225 0.000 1.055 100 V CA 4.487 66.915 62.300 0.213 0.000 1.049 100 V CB -0.566 31.414 31.823 0.261 0.000 0.662 100 V HN -0.487 7.709 8.190 0.252 0.146 0.455 101 A N -1.340 121.572 122.820 0.153 0.000 2.014 101 A HA -0.188 4.199 4.320 0.111 0.000 0.218 101 A C 2.485 180.123 177.584 0.091 0.000 1.163 101 A CA 2.786 54.888 52.037 0.108 0.000 0.652 101 A CB -0.744 18.299 19.000 0.072 0.000 0.808 101 A HN -0.121 7.998 8.150 0.140 0.115 0.449 102 M N -1.218 118.449 119.600 0.113 0.000 2.098 102 M HA -0.355 4.194 4.480 0.115 0.000 0.262 102 M C 2.040 178.461 176.300 0.202 0.000 1.072 102 M CA 3.503 58.891 55.300 0.147 0.000 1.133 102 M CB 0.076 32.758 32.600 0.138 0.000 1.344 102 M HN -0.699 7.530 8.290 0.113 0.128 0.414 103 A N -1.042 121.911 122.820 0.222 0.000 1.884 103 A HA -0.347 4.267 4.320 0.489 0.000 0.219 103 A C 2.073 179.794 177.584 0.227 0.000 1.197 103 A CA 3.084 55.319 52.037 0.331 0.000 0.637 103 A CB -0.706 18.438 19.000 0.239 0.000 0.827 103 A HN 0.287 8.533 8.150 0.159 0.000 0.450 104 R N -2.861 117.755 120.500 0.193 0.000 2.112 104 R HA -0.406 3.982 4.340 0.080 0.000 0.242 104 R C 2.626 178.907 176.300 -0.032 0.000 1.137 104 R CA 3.663 59.817 56.100 0.091 0.000 0.944 104 R CB -0.348 30.005 30.300 0.089 0.000 0.857 104 R HN -0.580 7.835 8.270 0.241 0.000 0.435 105 K N -2.075 118.279 120.400 -0.076 0.000 2.144 105 K HA -0.355 3.826 4.320 -0.231 0.000 0.209 105 K C 2.672 179.227 176.600 -0.076 0.000 1.047 105 K CA 3.131 59.270 56.287 -0.248 0.000 0.927 105 K CB -0.671 31.343 32.500 -0.810 0.000 0.716 105 K HN -0.447 7.773 8.250 -0.049 0.000 0.454 106 L N -0.771 120.530 121.223 0.130 0.000 2.049 106 L HA -0.236 4.221 4.340 0.196 0.000 0.203 106 L C 1.110 178.016 176.870 0.061 0.000 1.074 106 L CA 2.967 57.933 54.840 0.210 0.000 0.749 106 L CB -0.073 42.212 42.059 0.377 0.000 0.907 106 L HN -0.269 7.940 8.230 0.180 0.129 0.439 107 Q N 0.157 119.792 119.800 -0.275 0.000 2.096 107 Q HA -0.532 3.402 4.340 -0.678 0.000 0.208 107 Q C 2.244 178.157 176.000 -0.145 0.000 0.993 107 Q CA 3.777 59.219 55.803 -0.601 0.000 0.862 107 Q CB -0.296 27.846 28.738 -0.992 0.000 0.915 107 Q HN -0.134 7.967 8.270 -0.282 0.000 0.416 108 D N -1.426 118.904 120.400 -0.116 0.000 2.158 108 D HA -0.278 4.324 4.640 -0.064 0.000 0.197 108 D C 2.452 178.745 176.300 -0.011 0.000 0.995 108 D CA 3.601 57.565 54.000 -0.060 0.000 0.846 108 D CB -0.118 40.642 40.800 -0.065 0.000 0.941 108 D HN 0.139 8.426 8.370 -0.139 0.000 0.456 109 V N -1.648 118.273 119.914 0.011 0.000 2.488 109 V HA -0.359 3.777 4.120 0.025 0.000 0.246 109 V C 1.435 177.593 176.094 0.106 0.000 1.046 109 V CA 3.255 65.576 62.300 0.035 0.000 1.053 109 V CB -0.085 31.717 31.823 -0.036 0.000 0.679 109 V HN -0.552 7.519 8.190 -0.002 0.118 0.458 110 F N 0.800 120.757 119.950 0.013 0.000 2.333 110 F HA -0.352 4.253 4.527 0.131 0.000 0.300 110 F C 1.136 176.983 175.800 0.078 0.000 1.083 110 F CA 2.990 61.036 58.000 0.076 0.000 1.395 110 F CB 0.092 39.148 39.000 0.093 0.000 1.056 110 F HN 0.174 8.532 8.300 0.243 0.088 0.529 111 E N -0.463 119.715 120.200 -0.036 0.000 2.014 111 E HA -0.276 3.931 4.350 -0.238 0.000 0.190 111 E C 2.319 178.882 176.600 -0.061 0.000 0.980 111 E CA 2.533 58.868 56.400 -0.107 0.000 0.807 111 E CB -0.355 29.323 29.700 -0.038 0.000 0.770 111 E HN -0.140 8.123 8.360 0.069 0.138 0.451 112 M N -1.538 118.052 119.600 -0.018 0.000 2.089 112 M HA -0.481 3.996 4.480 -0.005 0.000 0.257 112 M C 2.127 178.438 176.300 0.019 0.000 1.071 112 M CA 3.829 59.130 55.300 0.002 0.000 1.096 112 M CB -0.604 32.006 32.600 0.016 0.000 1.330 112 M HN -0.661 7.623 8.290 -0.010 0.000 0.403 113 R N -1.611 118.915 120.500 0.044 0.000 2.097 113 R HA -0.320 4.111 4.340 0.151 0.000 0.236 113 R C 2.453 178.807 176.300 0.091 0.000 1.135 113 R CA 2.644 58.813 56.100 0.116 0.000 0.934 113 R CB -1.197 29.190 30.300 0.144 0.000 0.846 113 R HN -0.376 7.915 8.270 0.035 0.000 0.431 114 F N -0.896 118.952 119.950 -0.169 0.000 2.192 114 F HA -0.293 4.144 4.527 -0.149 0.000 0.301 114 F C 1.411 177.076 175.800 -0.225 0.000 1.079 114 F CA 2.939 60.801 58.000 -0.229 0.000 1.303 114 F CB -0.055 38.705 39.000 -0.400 0.000 1.024 114 F HN -0.787 7.513 8.300 -0.001 0.000 0.494 115 A N -1.418 121.390 122.820 -0.019 0.000 1.854 115 A HA -0.225 4.056 4.320 -0.065 0.000 0.214 115 A C 1.225 178.712 177.584 -0.162 0.000 1.192 115 A CA 1.918 53.911 52.037 -0.073 0.000 0.611 115 A CB -0.078 18.905 19.000 -0.028 0.000 0.832 115 A HN -0.237 7.796 8.150 0.022 0.131 0.442 116 K N -1.774 118.550 120.400 -0.125 0.000 2.113 116 K HA -0.246 4.015 4.320 -0.099 0.000 0.208 116 K C 1.157 177.566 176.600 -0.320 0.000 1.047 116 K CA 1.501 57.708 56.287 -0.133 0.000 0.928 116 K CB 0.036 32.532 32.500 -0.007 0.000 0.716 116 K HN -0.020 8.192 8.250 -0.063 0.000 0.446 117 M N 0.000 119.225 119.600 -0.625 0.000 2.572 117 M HA 0.000 3.671 4.480 -1.348 0.000 0.227 117 M CA 0.000 54.664 55.300 -1.059 0.000 0.988 117 M CB 0.000 31.760 32.600 -1.400 0.000 1.302 117 M HN 0.000 7.960 8.290 -0.526 0.014 0.411