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 1r6h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMARMNRP APVEVSYKHM RFLITHNPTN ATLSTFIEDL KKYGATTVVR DATA SEQUENCE VCEVTYDKTP LEKDGITVVD WPFDDGAPPP GKVVEDWLSL VKAKFCEAPG DATA SEQUENCE SCVAVHCVAG LGRAPVLVAL ALIESGMKYE DAIQFIRQKR RGAINSKQLT DATA SEQUENCE YLEKYRPKQR LRFKDPHTHK TR 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 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 174.884 174.900 -0.027 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N -0.001 115.659 115.700 -0.067 0.000 2.444 2 S HA 0.066 4.480 4.470 -0.093 0.000 0.223 2 S C 0.060 174.625 174.600 -0.060 0.000 1.054 2 S CA 0.952 59.068 58.200 -0.141 0.000 0.947 2 S CB 0.463 63.466 63.200 -0.328 0.000 0.850 2 S HN 0.465 8.738 8.310 -0.063 0.000 0.527 3 H N -1.540 117.525 119.070 -0.008 0.000 2.907 3 H HA 0.265 4.816 4.556 -0.008 0.000 0.233 3 H C -1.456 173.866 175.328 -0.009 0.000 1.285 3 H CA -0.439 55.604 56.048 -0.008 0.000 0.981 3 H CB 0.510 30.268 29.762 -0.007 0.000 2.255 3 H HN -0.322 7.980 8.280 0.037 0.000 0.601 4 M N 2.000 121.715 119.600 0.192 0.000 2.465 4 M HA 0.215 4.731 4.480 0.059 0.000 0.316 4 M C -1.325 175.002 176.300 0.044 0.000 1.121 4 M CA -0.451 54.907 55.300 0.098 0.000 0.934 4 M CB 1.617 34.280 32.600 0.105 0.000 1.692 4 M HN -0.565 7.813 8.290 0.147 0.000 0.444 5 A N 1.602 124.432 122.820 0.017 0.000 2.423 5 A HA 0.375 4.697 4.320 0.003 0.000 0.304 5 A C -0.861 176.719 177.584 -0.007 0.000 1.104 5 A CA -0.489 51.549 52.037 0.001 0.000 0.757 5 A CB 1.492 20.488 19.000 -0.007 0.000 1.313 5 A HN 0.157 8.313 8.150 0.010 0.000 0.423 6 R N 0.154 120.646 120.500 -0.014 0.000 2.846 6 R HA 0.277 4.607 4.340 -0.016 0.000 0.263 6 R C -0.911 175.373 176.300 -0.027 0.000 1.080 6 R CA -0.586 55.503 56.100 -0.017 0.000 0.961 6 R CB 1.463 31.756 30.300 -0.012 0.000 1.231 6 R HN 0.204 8.465 8.270 -0.016 0.000 0.465 7 M N -0.085 119.498 119.600 -0.028 0.000 7.307 7 M HA -0.280 4.181 4.480 -0.032 0.000 0.157 7 M C -1.316 174.956 176.300 -0.048 0.000 0.490 7 M CA 0.431 55.709 55.300 -0.037 0.000 1.310 7 M CB -0.025 32.550 32.600 -0.042 0.000 0.430 7 M HN 0.148 8.424 8.290 -0.022 0.000 0.190 8 N N 1.468 120.135 118.700 -0.055 0.000 2.617 8 N HA 0.192 4.893 4.740 -0.065 0.000 0.263 8 N C -0.879 174.576 175.510 -0.092 0.000 1.074 8 N CA -0.028 52.983 53.050 -0.064 0.000 0.841 8 N CB 0.622 39.081 38.487 -0.047 0.000 1.221 8 N HN 0.131 8.480 8.380 -0.052 0.000 0.529 9 R N 3.835 124.254 120.500 -0.134 0.000 2.539 9 R HA 0.208 4.427 4.340 -0.202 0.000 0.275 9 R C -1.972 174.213 176.300 -0.192 0.000 1.077 9 R CA -1.466 54.501 56.100 -0.221 0.000 1.097 9 R CB -0.402 29.678 30.300 -0.367 0.000 1.018 9 R HN 0.062 8.256 8.270 -0.126 0.000 0.483 10 P HA -0.069 4.309 4.420 -0.070 0.000 0.264 10 P C -1.198 176.067 177.300 -0.058 0.000 1.183 10 P CA -0.156 62.884 63.100 -0.101 0.000 0.763 10 P CB 0.547 32.203 31.700 -0.073 0.000 0.807 11 A N 3.664 126.471 122.820 -0.022 0.000 2.354 11 A HA 0.143 4.473 4.320 0.016 0.000 0.269 11 A C -1.395 176.213 177.584 0.040 0.000 1.109 11 A CA -1.700 50.343 52.037 0.010 0.000 0.800 11 A CB 0.189 19.190 19.000 0.001 0.000 1.045 11 A HN 0.139 8.273 8.150 -0.028 0.000 0.489 12 P HA 0.417 5.080 4.420 0.069 -0.202 0.274 12 P C -1.175 176.140 177.300 0.024 0.000 1.246 12 P CA -0.970 62.169 63.100 0.065 0.000 0.795 12 P CB 1.057 32.813 31.700 0.094 0.000 1.006 13 V N 0.128 120.040 119.914 -0.002 0.000 2.668 13 V HA 0.215 4.329 4.120 -0.009 0.000 0.304 13 V C -1.658 174.409 176.094 -0.046 0.000 1.071 13 V CA -0.704 61.582 62.300 -0.023 0.000 0.894 13 V CB 3.410 35.209 31.823 -0.040 0.000 1.008 13 V HN 0.430 8.506 8.190 -0.008 0.109 0.425 14 E N 6.945 127.124 120.200 -0.036 0.000 2.133 14 E HA 0.456 4.954 4.350 -0.095 -0.204 0.274 14 E C -1.264 175.329 176.600 -0.011 0.000 0.930 14 E CA -1.960 54.410 56.400 -0.049 0.000 0.770 14 E CB 1.090 30.779 29.700 -0.018 0.000 1.104 14 E HN 0.175 8.530 8.360 -0.008 0.000 0.403 15 V N 4.938 124.867 119.914 0.025 0.000 2.347 15 V HA 0.248 4.240 4.120 -0.214 0.000 0.280 15 V C -1.476 174.803 176.094 0.309 0.000 1.021 15 V CA -0.578 61.697 62.300 -0.042 0.000 0.847 15 V CB 0.729 32.420 31.823 -0.219 0.000 0.990 15 V HN -0.146 7.995 8.190 0.088 0.102 0.444 16 S N 5.494 121.427 115.700 0.388 0.000 2.540 16 S HA 0.261 5.147 4.470 0.587 -0.064 0.275 16 S C -1.551 173.446 174.600 0.663 0.000 1.123 16 S CA -0.956 57.555 58.200 0.518 0.000 0.907 16 S CB 3.106 66.491 63.200 0.309 0.000 1.081 16 S HN -0.046 8.405 8.310 0.234 0.000 0.476 17 Y N 4.087 124.591 120.300 0.341 0.000 2.457 17 Y HA 0.199 4.856 4.550 0.177 0.000 0.343 17 Y C -0.701 175.257 175.900 0.096 0.000 0.994 17 Y CA -0.383 57.802 58.100 0.141 0.000 1.031 17 Y CB 2.868 41.213 38.460 -0.191 0.000 1.246 17 Y HN -0.173 8.434 8.280 0.545 0.000 0.449 18 K N 3.222 123.383 120.400 -0.398 0.000 10.650 18 K HA -0.443 3.741 4.320 -0.227 0.000 0.497 18 K C -0.170 176.296 176.600 -0.223 0.000 0.451 18 K CA 2.500 58.552 56.287 -0.392 0.000 1.788 18 K CB -1.714 30.316 32.500 -0.783 0.000 0.796 18 K HN 0.576 8.753 8.250 -0.121 0.000 1.210 19 H N -2.785 116.112 119.070 -0.290 0.000 2.824 19 H HA 0.211 4.703 4.556 -0.106 0.000 0.238 19 H C 0.088 175.356 175.328 -0.100 0.000 0.931 19 H CA 0.020 55.977 56.048 -0.151 0.000 1.090 19 H CB 3.458 33.133 29.762 -0.146 0.000 1.433 19 H HN -0.086 8.082 8.280 -0.187 0.000 0.437 20 M N -1.611 117.995 119.600 0.011 0.000 2.198 20 M HA 0.088 4.536 4.480 -0.054 0.000 0.315 20 M C -0.966 175.393 176.300 0.099 0.000 1.134 20 M CA 1.129 56.418 55.300 -0.018 0.000 1.171 20 M CB 0.764 33.289 32.600 -0.124 0.000 1.413 20 M HN -0.754 7.510 8.290 -0.043 0.000 0.467 21 R N -3.983 116.553 120.500 0.059 0.000 2.799 21 R HA 0.556 5.188 4.340 0.303 -0.110 0.270 21 R C -1.245 175.064 176.300 0.014 0.000 1.010 21 R CA -0.772 55.432 56.100 0.174 0.000 0.916 21 R CB 4.000 34.468 30.300 0.280 0.000 1.228 21 R HN -0.313 7.917 8.270 -0.068 0.000 0.469 22 F N -1.894 118.105 119.950 0.082 0.000 2.588 22 F HA 0.229 4.787 4.527 0.052 0.000 0.314 22 F C -1.911 173.776 175.800 -0.189 0.000 1.069 22 F CA -0.814 57.197 58.000 0.019 0.000 0.931 22 F CB 5.030 44.100 39.000 0.117 0.000 1.260 22 F HN 0.387 8.762 8.300 0.278 0.092 0.465 23 L N 0.151 121.400 121.223 0.043 0.000 2.385 23 L HA 0.449 4.758 4.340 -0.228 -0.105 0.273 23 L C -1.771 175.088 176.870 -0.018 0.000 0.990 23 L CA -1.221 53.533 54.840 -0.144 0.000 0.821 23 L CB 3.378 45.263 42.059 -0.290 0.000 1.279 23 L HN 0.270 8.629 8.230 0.214 0.000 0.412 24 I N 5.051 125.597 120.570 -0.040 0.000 2.359 24 I HA 0.314 4.603 4.170 -0.026 -0.135 0.284 24 I C -0.975 175.126 176.117 -0.026 0.000 1.018 24 I CA -1.964 59.317 61.300 -0.032 0.000 1.173 24 I CB 0.292 38.270 38.000 -0.037 0.000 1.326 24 I HN 0.981 9.051 8.210 -0.065 0.101 0.462 25 T N 7.948 122.475 114.554 -0.045 0.000 2.887 25 T HA 0.438 4.848 4.350 0.100 0.000 0.292 25 T C -1.889 172.782 174.700 -0.048 0.000 1.087 25 T CA -2.758 59.344 62.100 0.004 0.000 1.009 25 T CB 3.017 71.870 68.868 -0.025 0.000 1.203 25 T HN 0.959 9.050 8.240 -0.071 0.107 0.518 26 H N 0.533 119.654 119.070 0.085 0.000 2.551 26 H HA 0.025 4.467 4.556 -0.190 0.000 0.358 26 H C -1.650 173.773 175.328 0.159 0.000 1.151 26 H CA -0.946 55.135 56.048 0.054 0.000 1.374 26 H CB 1.123 30.956 29.762 0.117 0.000 1.473 26 H HN 0.209 8.703 8.280 0.356 0.000 0.574 27 N N 0.888 119.668 118.700 0.133 0.000 2.416 27 N HA 0.034 4.745 4.740 -0.047 0.000 0.246 27 N C -1.452 174.239 175.510 0.301 0.000 1.260 27 N CA -0.164 52.951 53.050 0.109 0.000 0.897 27 N CB 0.176 38.759 38.487 0.160 0.000 1.110 27 N HN 0.155 8.617 8.380 0.137 0.000 0.439 28 P HA -0.021 4.879 4.420 0.799 0.000 0.265 28 P C -1.416 176.216 177.300 0.554 0.000 1.187 28 P CA 0.505 63.887 63.100 0.471 0.000 0.766 28 P CB 0.438 32.334 31.700 0.328 0.000 0.820 29 T N -1.439 113.381 114.554 0.444 0.000 2.897 29 T HA 0.138 4.707 4.350 0.365 0.000 0.278 29 T C 0.004 174.732 174.700 0.047 0.000 0.981 29 T CA -2.341 59.924 62.100 0.274 0.000 0.973 29 T CB 1.846 70.807 68.868 0.155 0.000 1.092 29 T HN 0.111 8.648 8.240 0.494 0.000 0.543 30 N N -0.532 118.171 118.700 0.006 0.000 2.325 30 N HA 0.006 4.507 4.740 -0.398 0.000 0.182 30 N C 0.683 176.143 175.510 -0.084 0.000 1.088 30 N CA 0.866 53.826 53.050 -0.150 0.000 0.879 30 N CB 0.163 38.627 38.487 -0.037 0.000 0.983 30 N HN 0.246 8.683 8.380 0.095 0.000 0.471 31 A N -1.389 121.411 122.820 -0.033 0.000 1.997 31 A HA 0.108 4.409 4.320 -0.032 0.000 0.212 31 A C -0.139 177.425 177.584 -0.034 0.000 1.178 31 A CA 0.931 52.950 52.037 -0.030 0.000 0.698 31 A CB 0.584 19.573 19.000 -0.019 0.000 0.842 31 A HN -0.161 7.943 8.150 -0.007 0.041 0.458 32 T N -3.949 110.586 114.554 -0.031 0.000 3.077 32 T HA 0.188 4.526 4.350 -0.020 0.000 0.359 32 T C -0.528 174.182 174.700 0.017 0.000 1.108 32 T CA -1.223 60.862 62.100 -0.024 0.000 1.170 32 T CB 1.595 70.433 68.868 -0.050 0.000 1.045 32 T HN -0.699 7.526 8.240 -0.024 0.000 0.505 33 L N 4.730 125.964 121.223 0.018 0.000 2.049 33 L HA -0.080 4.336 4.340 0.127 0.000 0.203 33 L C 1.542 178.470 176.870 0.097 0.000 1.074 33 L CA 2.247 57.124 54.840 0.062 0.000 0.749 33 L CB -0.699 41.356 42.059 -0.007 0.000 0.907 33 L HN 0.455 8.679 8.230 -0.011 0.000 0.439 34 S N -1.229 114.504 115.700 0.054 0.000 2.370 34 S HA -0.311 4.193 4.470 0.058 0.000 0.226 34 S C 1.600 176.246 174.600 0.077 0.000 1.033 34 S CA 3.706 61.939 58.200 0.056 0.000 1.011 34 S CB -0.783 62.436 63.200 0.031 0.000 0.852 34 S HN 0.332 8.659 8.310 0.028 0.000 0.457 35 T N 2.022 116.614 114.554 0.063 0.000 2.803 35 T HA -0.286 4.094 4.350 0.050 0.000 0.269 35 T C 1.717 176.495 174.700 0.129 0.000 1.052 35 T CA 4.216 66.349 62.100 0.056 0.000 1.136 35 T CB -0.433 68.434 68.868 -0.002 0.000 0.864 35 T HN 0.113 8.378 8.240 0.042 0.000 0.467 36 F N 1.858 121.813 119.950 0.009 0.000 2.128 36 F HA -0.186 4.337 4.527 -0.007 0.000 0.295 36 F C 1.311 177.108 175.800 -0.005 0.000 1.100 36 F CA 1.090 59.085 58.000 -0.009 0.000 1.260 36 F CB -0.478 38.503 39.000 -0.031 0.000 1.009 36 F HN -0.847 7.468 8.300 0.225 0.120 0.476 37 I N -3.437 117.251 120.570 0.195 0.000 2.264 37 I HA -0.592 3.598 4.170 0.033 0.000 0.248 37 I C 2.033 178.202 176.117 0.087 0.000 1.111 37 I CA 4.051 65.402 61.300 0.085 0.000 1.382 37 I CB -0.789 37.247 38.000 0.060 0.000 1.060 37 I HN -0.366 7.966 8.210 0.204 0.000 0.418 38 E N 0.620 120.881 120.200 0.101 0.000 2.031 38 E HA -0.395 3.994 4.350 0.065 0.000 0.193 38 E C 2.587 179.247 176.600 0.099 0.000 0.994 38 E CA 3.629 60.078 56.400 0.082 0.000 0.800 38 E CB -0.285 29.456 29.700 0.069 0.000 0.752 38 E HN -0.340 8.077 8.360 0.113 0.011 0.447 39 D N 0.640 121.123 120.400 0.138 0.000 2.084 39 D HA -0.206 4.508 4.640 0.123 0.000 0.196 39 D C 2.480 178.876 176.300 0.160 0.000 0.985 39 D CA 3.976 58.068 54.000 0.153 0.000 0.826 39 D CB 0.005 40.915 40.800 0.185 0.000 0.978 39 D HN -0.609 7.857 8.370 0.160 0.000 0.456 40 L N -1.896 119.419 121.223 0.154 0.000 2.042 40 L HA -0.395 3.986 4.340 0.069 0.000 0.210 40 L C 2.257 179.170 176.870 0.071 0.000 1.076 40 L CA 3.116 57.992 54.840 0.061 0.000 0.749 40 L CB -0.279 41.723 42.059 -0.095 0.000 0.893 40 L HN 0.379 8.629 8.230 0.210 0.105 0.432 41 K N -2.433 118.007 120.400 0.068 0.000 2.228 41 K HA -0.187 4.322 4.320 0.062 -0.151 0.202 41 K C 0.950 177.603 176.600 0.087 0.000 1.051 41 K CA 1.715 58.042 56.287 0.067 0.000 0.960 41 K CB -0.110 32.418 32.500 0.047 0.000 0.743 41 K HN -0.258 7.927 8.250 0.069 0.106 0.458 42 K N -2.067 118.391 120.400 0.097 0.000 2.044 42 K HA -0.345 4.007 4.320 0.053 0.000 0.210 42 K C 2.606 179.261 176.600 0.093 0.000 1.049 42 K CA 2.828 59.165 56.287 0.083 0.000 0.927 42 K CB -0.111 32.441 32.500 0.086 0.000 0.713 42 K HN -0.252 7.825 8.250 0.101 0.234 0.443 43 Y N -1.412 118.903 120.300 0.026 0.000 2.224 43 Y HA -0.347 4.215 4.550 0.021 0.000 0.289 43 Y C -0.505 175.400 175.900 0.008 0.000 1.146 43 Y CA 1.676 59.788 58.100 0.021 0.000 1.182 43 Y CB 1.067 39.545 38.460 0.029 0.000 0.983 43 Y HN -0.705 7.729 8.280 0.257 0.000 0.524 44 G N -5.957 102.986 108.800 0.237 0.000 2.324 44 G HA2 -0.093 3.910 3.960 0.070 0.000 0.293 44 G HA3 -0.093 3.976 3.960 0.181 0.000 0.293 44 G C -3.530 171.430 174.900 0.100 0.000 1.297 44 G CA -0.310 44.876 45.100 0.142 0.000 0.853 44 G HN -0.994 7.335 8.290 0.223 0.095 0.535 45 A N -0.139 122.717 122.820 0.059 0.000 2.357 45 A HA 0.494 4.841 4.320 0.046 0.000 0.295 45 A C -1.389 176.213 177.584 0.029 0.000 1.121 45 A CA -0.006 52.055 52.037 0.041 0.000 0.742 45 A CB 1.540 20.558 19.000 0.032 0.000 1.181 45 A HN 0.128 8.307 8.150 0.048 0.000 0.454 46 T N 2.358 116.933 114.554 0.035 0.000 2.653 46 T HA 0.082 4.457 4.350 0.040 0.000 0.306 46 T C -1.433 173.314 174.700 0.079 0.000 1.426 46 T CA -0.941 61.184 62.100 0.042 0.000 1.008 46 T CB 1.894 70.767 68.868 0.008 0.000 1.692 46 T HN 0.012 8.276 8.240 0.040 0.000 0.483 47 T N 2.242 116.872 114.554 0.127 0.000 2.903 47 T HA -0.019 4.646 4.350 0.143 -0.230 0.314 47 T C -0.742 174.081 174.700 0.204 0.000 1.078 47 T CA 0.789 62.997 62.100 0.180 0.000 1.114 47 T CB 0.902 69.916 68.868 0.243 0.000 0.987 47 T HN 0.069 8.389 8.240 0.133 0.000 0.548 48 V N 5.132 125.155 119.914 0.181 0.000 2.638 48 V HA 0.674 5.079 4.120 0.137 -0.203 0.306 48 V C -2.150 173.972 176.094 0.048 0.000 1.052 48 V CA -1.570 60.797 62.300 0.112 0.000 0.885 48 V CB 3.466 35.309 31.823 0.032 0.000 0.999 48 V HN 0.317 8.523 8.190 0.172 0.087 0.424 49 V N 7.531 127.372 119.914 -0.121 0.000 2.326 49 V HA 0.413 4.340 4.120 -0.321 0.000 0.281 49 V C -2.679 173.208 176.094 -0.346 0.000 1.015 49 V CA -2.484 59.544 62.300 -0.453 0.000 0.823 49 V CB 1.394 32.385 31.823 -1.386 0.000 1.009 49 V HN 0.546 8.696 8.190 -0.067 0.000 0.436 50 R N 8.492 128.869 120.500 -0.204 0.000 2.288 50 R HA 0.403 4.702 4.340 -0.070 0.000 0.326 50 R C -2.058 174.190 176.300 -0.087 0.000 0.959 50 R CA -2.125 53.917 56.100 -0.097 0.000 0.834 50 R CB 1.334 31.619 30.300 -0.024 0.000 1.157 50 R HN -0.243 7.936 8.270 -0.152 0.000 0.470 51 V N 5.995 125.816 119.914 -0.156 0.000 2.270 51 V HA 0.598 4.992 4.120 0.096 -0.217 0.263 51 V C -0.669 175.348 176.094 -0.128 0.000 1.066 51 V CA -0.334 61.922 62.300 -0.074 0.000 0.857 51 V CB -0.735 31.025 31.823 -0.105 0.000 1.099 51 V HN 0.520 8.585 8.190 -0.209 0.000 0.476 52 C N 5.834 125.126 119.300 -0.014 0.000 3.320 52 C HA 0.056 4.492 4.460 -0.040 0.000 0.335 52 C C -0.974 174.033 174.990 0.027 0.000 1.430 52 C CA -1.577 57.435 59.018 -0.010 0.000 1.271 52 C CB 4.168 31.929 27.740 0.036 0.000 1.609 52 C HN 0.143 8.397 8.230 0.040 0.000 0.457 53 E N 2.068 122.279 120.200 0.018 0.000 2.415 53 E HA -0.142 4.225 4.350 0.029 0.000 0.263 53 E C -0.955 175.624 176.600 -0.035 0.000 0.995 53 E CA -0.269 56.135 56.400 0.007 0.000 0.915 53 E CB -0.310 29.392 29.700 0.002 0.000 0.951 53 E HN 0.112 8.480 8.360 0.013 0.000 0.449 54 V N 4.462 124.354 119.914 -0.035 0.000 2.470 54 V HA -0.087 3.988 4.120 -0.075 0.000 0.276 54 V C 0.485 176.494 176.094 -0.143 0.000 1.040 54 V CA 1.219 63.477 62.300 -0.069 0.000 1.008 54 V CB -0.289 31.518 31.823 -0.027 0.000 0.990 54 V HN 0.110 8.293 8.190 -0.012 0.000 0.477 55 T N 7.084 121.456 114.554 -0.303 0.000 3.125 55 T HA 0.048 4.229 4.350 -0.281 0.000 0.252 55 T C -0.503 173.934 174.700 -0.438 0.000 0.981 55 T CA 0.084 61.870 62.100 -0.524 0.000 1.069 55 T CB 1.128 69.377 68.868 -1.032 0.000 1.091 55 T HN 0.542 8.599 8.240 -0.306 0.000 0.460 56 Y N 0.806 121.132 120.300 0.043 0.000 2.705 56 Y HA 0.330 4.901 4.550 0.035 0.000 0.355 56 Y C -0.976 174.942 175.900 0.031 0.000 1.039 56 Y CA -2.515 55.608 58.100 0.038 0.000 1.233 56 Y CB -0.455 38.032 38.460 0.045 0.000 1.103 56 Y HN -0.348 7.616 8.280 -0.527 0.000 0.624 57 D N 3.817 124.282 120.400 0.109 0.000 2.162 57 D HA -0.173 4.507 4.640 0.067 0.000 0.203 57 D C 1.159 177.508 176.300 0.080 0.000 0.967 57 D CA 2.030 56.075 54.000 0.076 0.000 0.840 57 D CB 0.648 41.477 40.800 0.050 0.000 0.972 57 D HN 0.324 8.747 8.370 0.090 0.000 0.482 58 K N -1.422 119.030 120.400 0.087 0.000 2.067 58 K HA -0.175 4.179 4.320 0.057 0.000 0.203 58 K C 1.147 177.789 176.600 0.070 0.000 1.048 58 K CA 3.343 59.672 56.287 0.069 0.000 0.954 58 K CB -0.499 32.038 32.500 0.061 0.000 0.737 58 K HN 0.135 8.444 8.250 0.099 0.000 0.444 59 T N 0.072 114.680 114.554 0.090 0.000 2.624 59 T HA -0.231 4.146 4.350 0.044 0.000 0.268 59 T C -0.163 174.570 174.700 0.055 0.000 1.041 59 T CA 5.330 67.469 62.100 0.065 0.000 1.159 59 T CB -2.791 66.110 68.868 0.055 0.000 0.863 59 T HN 0.092 8.403 8.240 0.119 0.000 0.434 60 P HA 0.013 4.450 4.420 0.028 0.000 0.217 60 P C 1.046 178.357 177.300 0.018 0.000 1.154 60 P CA 2.599 65.719 63.100 0.034 0.000 0.841 60 P CB -0.214 31.500 31.700 0.023 0.000 0.788 61 L N -1.481 119.759 121.223 0.029 0.000 2.044 61 L HA -0.212 4.318 4.340 0.016 -0.180 0.205 61 L C 2.197 179.085 176.870 0.029 0.000 1.075 61 L CA 2.412 57.268 54.840 0.026 0.000 0.747 61 L CB 0.080 42.161 42.059 0.036 0.000 0.903 61 L HN -0.728 7.528 8.230 0.043 0.000 0.435 62 E N -1.993 118.227 120.200 0.033 0.000 2.204 62 E HA -0.305 4.063 4.350 0.029 0.000 0.194 62 E C 1.794 178.410 176.600 0.027 0.000 0.989 62 E CA 2.525 58.943 56.400 0.030 0.000 0.824 62 E CB -0.179 29.540 29.700 0.032 0.000 0.756 62 E HN 0.216 8.490 8.360 0.038 0.109 0.477 63 K N -3.990 116.426 120.400 0.027 0.000 2.186 63 K HA -0.144 4.191 4.320 0.025 0.000 0.202 63 K C 0.807 177.422 176.600 0.025 0.000 1.052 63 K CA 1.889 58.192 56.287 0.026 0.000 0.965 63 K CB 0.592 33.109 32.500 0.030 0.000 0.746 63 K HN -0.635 7.606 8.250 0.029 0.026 0.457 64 D N -5.870 114.543 120.400 0.021 0.000 2.389 64 D HA 0.002 4.656 4.640 0.024 0.000 0.206 64 D C 1.197 177.510 176.300 0.021 0.000 1.055 64 D CA -0.866 53.145 54.000 0.020 0.000 0.856 64 D CB 0.609 41.414 40.800 0.008 0.000 0.957 64 D HN -0.604 7.778 8.370 0.019 0.000 0.509 65 G N 0.984 109.798 108.800 0.023 0.000 2.321 65 G HA2 -0.415 3.596 3.960 0.026 0.000 0.287 65 G HA3 -0.415 3.559 3.960 0.024 0.000 0.287 65 G C -0.375 174.542 174.900 0.027 0.000 1.018 65 G CA 1.109 46.224 45.100 0.025 0.000 0.855 65 G HN 0.034 8.252 8.290 0.023 0.085 0.507 66 I N -2.450 118.136 120.570 0.027 0.000 2.525 66 I HA 0.172 4.363 4.170 0.035 0.000 0.301 66 I C -0.660 175.482 176.117 0.043 0.000 0.992 66 I CA -1.892 59.428 61.300 0.033 0.000 1.162 66 I CB 1.943 39.959 38.000 0.025 0.000 1.332 66 I HN -0.025 8.556 8.210 0.023 -0.357 0.458 67 T N 4.444 119.031 114.554 0.056 0.000 2.851 67 T HA -0.029 4.361 4.350 0.066 0.000 0.298 67 T C -1.617 173.136 174.700 0.090 0.000 0.977 67 T CA 0.324 62.468 62.100 0.073 0.000 1.126 67 T CB 0.752 69.668 68.868 0.082 0.000 0.916 67 T HN 0.113 8.386 8.240 0.056 0.000 0.529 68 V N 5.877 125.846 119.914 0.093 0.000 3.049 68 V HA 0.531 4.975 4.120 0.120 -0.252 0.309 68 V C -1.890 174.279 176.094 0.126 0.000 1.148 68 V CA -2.457 59.902 62.300 0.099 0.000 0.990 68 V CB 3.646 35.501 31.823 0.053 0.000 1.039 68 V HN -0.029 8.213 8.190 0.086 0.000 0.430 69 V N 6.546 126.546 119.914 0.145 0.000 2.427 69 V HA 0.197 4.447 4.120 0.217 0.000 0.286 69 V C -1.741 174.464 176.094 0.186 0.000 1.034 69 V CA -0.589 61.835 62.300 0.207 0.000 0.893 69 V CB 1.518 33.523 31.823 0.303 0.000 0.982 69 V HN 1.097 9.247 8.190 0.113 0.108 0.452 70 D N 6.422 126.960 120.400 0.229 0.000 2.412 70 D HA 0.250 4.979 4.640 0.148 0.000 0.224 70 D C -1.081 175.398 176.300 0.299 0.000 1.093 70 D CA -0.745 53.370 54.000 0.193 0.000 0.850 70 D CB 0.635 41.499 40.800 0.107 0.000 1.046 70 D HN 0.146 8.649 8.370 0.221 0.000 0.507 71 W N 5.684 126.958 121.300 -0.043 0.000 2.299 71 W HA 0.353 4.993 4.660 -0.034 0.000 0.319 71 W C -2.113 174.384 176.519 -0.037 0.000 1.008 71 W CA -2.884 54.432 57.345 -0.048 0.000 1.384 71 W CB 1.484 30.893 29.460 -0.085 0.000 1.220 71 W HN -0.088 8.276 8.180 0.307 0.000 0.402 72 P HA 0.443 5.092 4.420 0.102 -0.168 0.289 72 P C -1.944 175.399 177.300 0.073 0.000 1.302 72 P CA -1.646 61.497 63.100 0.072 0.000 0.923 72 P CB 2.175 33.885 31.700 0.017 0.000 1.238 73 F N 1.712 121.642 119.950 -0.035 0.000 2.532 73 F HA 0.217 4.709 4.527 -0.059 0.000 0.365 73 F C -2.030 173.745 175.800 -0.041 0.000 1.112 73 F CA -1.078 56.897 58.000 -0.042 0.000 1.082 73 F CB 1.729 40.711 39.000 -0.030 0.000 1.319 73 F HN -0.339 8.268 8.300 0.199 -0.188 0.457 74 D N 4.553 124.904 120.400 -0.082 0.000 2.727 74 D HA 0.089 4.794 4.640 0.108 0.000 0.264 74 D C -0.072 176.157 176.300 -0.118 0.000 1.101 74 D CA -1.511 52.478 54.000 -0.019 0.000 1.122 74 D CB 1.830 42.610 40.800 -0.033 0.000 1.390 74 D HN -0.387 7.826 8.370 -0.262 0.000 0.606 75 D N -1.864 118.502 120.400 -0.056 0.000 2.228 75 D HA -0.201 4.411 4.640 -0.046 0.000 0.203 75 D C 0.510 176.736 176.300 -0.123 0.000 0.988 75 D CA 2.305 56.265 54.000 -0.066 0.000 0.864 75 D CB -0.054 40.725 40.800 -0.034 0.000 0.928 75 D HN 0.184 8.540 8.370 -0.023 0.000 0.469 76 G N -1.559 107.155 108.800 -0.144 0.000 4.291 76 G HA2 0.013 3.882 3.960 -0.151 0.000 0.304 76 G HA3 0.013 3.897 3.960 -0.126 0.000 0.304 76 G C -1.489 173.275 174.900 -0.227 0.000 1.264 76 G CA -0.493 44.511 45.100 -0.160 0.000 1.039 76 G HN -0.383 8.163 8.290 -0.127 -0.332 0.578 77 A N 2.072 124.684 122.820 -0.345 0.000 2.302 77 A HA 0.234 4.340 4.320 -0.358 0.000 0.295 77 A C -2.195 175.146 177.584 -0.407 0.000 1.235 77 A CA -2.101 49.665 52.037 -0.452 0.000 0.876 77 A CB 0.103 18.621 19.000 -0.804 0.000 1.133 77 A HN -0.604 7.252 8.150 -0.378 0.068 0.533 78 P HA 0.117 4.398 4.420 -0.231 0.000 0.259 78 P C -1.804 175.332 177.300 -0.273 0.000 1.211 78 P CA -1.381 61.550 63.100 -0.283 0.000 0.810 78 P CB -0.008 31.516 31.700 -0.293 0.000 0.815 79 P HA 0.128 4.472 4.420 -0.128 0.000 0.227 79 P C -1.293 175.944 177.300 -0.105 0.000 1.161 79 P CA 0.044 63.060 63.100 -0.138 0.000 0.788 79 P CB -1.223 30.416 31.700 -0.102 0.000 0.822 80 P HA 0.028 4.396 4.420 -0.088 0.000 0.272 80 P C 1.218 178.437 177.300 -0.135 0.000 1.223 80 P CA -0.630 62.404 63.100 -0.110 0.000 0.784 80 P CB 0.612 32.247 31.700 -0.108 0.000 0.923 81 G N 0.820 109.526 108.800 -0.157 0.000 2.479 81 G HA2 -0.312 3.499 3.960 -0.248 0.000 0.220 81 G HA3 -0.312 3.429 3.960 -0.365 0.000 0.220 81 G C 1.478 176.234 174.900 -0.239 0.000 1.115 81 G CA 1.419 46.361 45.100 -0.265 0.000 0.757 81 G HN 0.323 8.533 8.290 -0.133 0.000 0.560 82 K N 1.302 121.601 120.400 -0.168 0.000 2.160 82 K HA -0.265 3.979 4.320 -0.126 0.000 0.206 82 K C 2.183 178.729 176.600 -0.090 0.000 1.047 82 K CA 2.775 58.987 56.287 -0.125 0.000 0.930 82 K CB -0.105 32.331 32.500 -0.106 0.000 0.720 82 K HN -0.032 8.076 8.250 -0.151 0.051 0.450 83 V N -3.208 116.624 119.914 -0.136 0.000 2.282 83 V HA -0.384 3.597 4.120 -0.231 0.000 0.249 83 V C 1.500 177.743 176.094 0.249 0.000 1.057 83 V CA 3.201 65.376 62.300 -0.208 0.000 1.032 83 V CB -1.334 30.105 31.823 -0.639 0.000 0.645 83 V HN -0.495 7.574 8.190 -0.168 0.020 0.447 84 V N 0.760 120.913 119.914 0.398 0.000 2.324 84 V HA -0.520 4.164 4.120 0.940 0.000 0.250 84 V C 2.290 178.565 176.094 0.301 0.000 1.060 84 V CA 4.015 66.633 62.300 0.530 0.000 1.042 84 V CB -1.059 30.830 31.823 0.109 0.000 0.650 84 V HN -0.441 7.760 8.190 0.155 0.081 0.450 85 E N -2.566 117.675 120.200 0.068 0.000 2.160 85 E HA -0.375 3.953 4.350 -0.037 0.000 0.195 85 E C 2.327 178.971 176.600 0.074 0.000 0.991 85 E CA 3.068 59.472 56.400 0.007 0.000 0.810 85 E CB -0.991 28.677 29.700 -0.053 0.000 0.742 85 E HN -0.539 7.714 8.360 -0.020 0.095 0.466 86 D N 0.630 121.131 120.400 0.169 0.000 2.084 86 D HA -0.182 4.521 4.640 0.106 0.000 0.196 86 D C 1.729 178.205 176.300 0.294 0.000 0.985 86 D CA 2.831 56.949 54.000 0.196 0.000 0.826 86 D CB 0.109 41.020 40.800 0.184 0.000 0.978 86 D HN -0.208 8.118 8.370 0.187 0.156 0.456 87 W N 0.118 121.612 121.300 0.323 0.000 2.425 87 W HA -0.353 4.422 4.660 0.191 0.000 0.277 87 W C 1.123 177.678 176.519 0.060 0.000 1.231 87 W CA 3.027 60.481 57.345 0.181 0.000 1.248 87 W CB -0.037 29.401 29.460 -0.037 0.000 1.117 87 W HN -0.513 8.162 8.180 0.826 0.000 0.568 88 L N 0.244 121.254 121.223 -0.356 0.000 2.046 88 L HA -0.541 3.254 4.340 -0.908 0.000 0.208 88 L C 2.613 179.274 176.870 -0.348 0.000 1.077 88 L CA 3.262 57.806 54.840 -0.494 0.000 0.747 88 L CB -0.589 41.378 42.059 -0.153 0.000 0.896 88 L HN 0.536 8.662 8.230 0.016 0.114 0.432 89 S N -0.922 114.685 115.700 -0.156 0.000 2.368 89 S HA -0.281 4.138 4.470 -0.086 0.000 0.224 89 S C 1.979 176.517 174.600 -0.104 0.000 1.029 89 S CA 3.915 62.060 58.200 -0.090 0.000 0.988 89 S CB -0.122 63.066 63.200 -0.020 0.000 0.838 89 S HN -0.497 7.764 8.310 -0.082 0.000 0.462 90 L N 1.595 122.763 121.223 -0.092 0.000 1.989 90 L HA -0.214 4.133 4.340 0.011 0.000 0.211 90 L C 1.600 178.390 176.870 -0.133 0.000 1.071 90 L CA 3.241 58.058 54.840 -0.037 0.000 0.749 90 L CB -0.677 41.444 42.059 0.104 0.000 0.890 90 L HN -0.551 7.571 8.230 -0.062 0.071 0.431 91 V N -0.639 119.013 119.914 -0.437 0.000 2.453 91 V HA -0.420 3.573 4.120 -0.213 0.000 0.247 91 V C 1.873 177.748 176.094 -0.365 0.000 1.048 91 V CA 3.294 65.273 62.300 -0.536 0.000 1.049 91 V CB -0.551 30.494 31.823 -1.297 0.000 0.672 91 V HN 0.048 7.845 8.190 -0.656 0.000 0.457 92 K N -0.329 119.865 120.400 -0.343 0.000 2.032 92 K HA -0.422 3.791 4.320 -0.178 0.000 0.209 92 K C 2.489 179.087 176.600 -0.004 0.000 1.048 92 K CA 4.181 60.373 56.287 -0.158 0.000 0.927 92 K CB -0.353 32.076 32.500 -0.119 0.000 0.712 92 K HN 0.386 8.212 8.250 -0.405 0.182 0.441 93 A N -1.557 121.255 122.820 -0.012 0.000 1.898 93 A HA -0.172 4.168 4.320 0.033 0.000 0.216 93 A C 2.383 180.009 177.584 0.071 0.000 1.181 93 A CA 3.157 55.212 52.037 0.030 0.000 0.620 93 A CB -0.668 18.343 19.000 0.019 0.000 0.819 93 A HN 0.068 8.185 8.150 -0.056 0.000 0.442 94 K N -1.579 118.877 120.400 0.094 0.000 2.288 94 K HA -0.157 4.220 4.320 0.094 0.000 0.201 94 K C 2.406 179.140 176.600 0.223 0.000 1.048 94 K CA 2.217 58.589 56.287 0.142 0.000 0.956 94 K CB -0.348 32.247 32.500 0.159 0.000 0.746 94 K HN -0.549 7.662 8.250 0.054 0.071 0.461 95 F N 1.093 121.024 119.950 -0.032 0.000 2.118 95 F HA -0.083 4.430 4.527 -0.024 0.000 0.293 95 F C 1.756 177.548 175.800 -0.013 0.000 1.102 95 F CA 2.389 60.377 58.000 -0.021 0.000 1.247 95 F CB 0.161 39.154 39.000 -0.012 0.000 1.017 95 F HN 0.057 8.327 8.300 0.337 0.232 0.475 96 C N -1.918 117.489 119.300 0.179 0.000 2.440 96 C HA -0.403 4.102 4.460 0.074 0.000 0.278 96 C C 1.870 176.884 174.990 0.040 0.000 1.295 96 C CA 3.542 62.611 59.018 0.084 0.000 1.738 96 C CB 0.471 28.252 27.740 0.069 0.000 1.987 96 C HN 0.003 8.355 8.230 0.203 0.000 0.492 97 E N -0.068 120.159 120.200 0.045 0.000 2.158 97 E HA -0.133 4.226 4.350 0.015 0.000 0.191 97 E C -0.801 175.800 176.600 0.003 0.000 0.982 97 E CA 0.965 57.378 56.400 0.023 0.000 0.823 97 E CB 0.829 30.547 29.700 0.030 0.000 0.766 97 E HN -0.520 7.869 8.360 0.070 0.013 0.468 98 A N 0.301 123.117 122.820 -0.007 0.000 2.664 98 A HA 0.459 4.755 4.320 -0.040 0.000 0.338 98 A C -2.858 174.657 177.584 -0.115 0.000 1.280 98 A CA -3.024 48.984 52.037 -0.048 0.000 0.809 98 A CB 0.342 19.318 19.000 -0.039 0.000 1.114 98 A HN -0.612 7.366 8.150 0.017 0.183 0.479 99 P HA 0.077 4.393 4.420 -0.175 0.000 0.276 99 P C 0.391 177.600 177.300 -0.153 0.000 1.235 99 P CA 0.054 63.070 63.100 -0.140 0.000 0.772 99 P CB 0.259 31.896 31.700 -0.105 0.000 0.871 100 G N 4.073 112.753 108.800 -0.200 0.000 2.359 100 G HA2 -0.348 3.522 3.960 -0.151 0.000 0.298 100 G HA3 -0.348 3.573 3.960 -0.065 0.000 0.298 100 G C -0.816 174.006 174.900 -0.130 0.000 1.030 100 G CA 0.503 45.520 45.100 -0.138 0.000 1.149 100 G HN 0.307 8.441 8.290 -0.260 0.000 0.512 101 S N -1.239 114.334 115.700 -0.211 0.000 2.623 101 S HA 0.026 4.445 4.470 -0.084 0.000 0.287 101 S C -1.894 172.638 174.600 -0.114 0.000 1.123 101 S CA -0.424 57.690 58.200 -0.144 0.000 1.016 101 S CB 2.448 65.556 63.200 -0.152 0.000 1.233 101 S HN -0.443 7.660 8.310 -0.345 0.000 0.512 102 C N 1.318 120.585 119.300 -0.056 0.000 2.316 102 C HA 0.168 4.635 4.460 0.012 0.000 0.324 102 C C -1.313 173.649 174.990 -0.046 0.000 1.226 102 C CA -0.058 58.965 59.018 0.010 0.000 1.450 102 C CB 1.240 29.069 27.740 0.148 0.000 2.123 102 C HN 0.493 8.696 8.230 -0.044 0.000 0.454 103 V N 6.207 126.028 119.914 -0.156 0.000 2.732 103 V HA 0.261 4.509 4.120 0.001 -0.127 0.310 103 V C -1.556 174.535 176.094 -0.006 0.000 1.053 103 V CA -1.888 60.357 62.300 -0.091 0.000 0.957 103 V CB 3.254 34.922 31.823 -0.257 0.000 1.018 103 V HN -0.363 7.675 8.190 -0.252 0.000 0.452 104 A N 4.229 127.086 122.820 0.062 0.000 2.355 104 A HA 0.606 5.051 4.320 0.003 -0.123 0.317 104 A C -2.220 175.395 177.584 0.053 0.000 1.094 104 A CA -1.735 50.317 52.037 0.025 0.000 0.764 104 A CB 2.540 21.518 19.000 -0.037 0.000 1.230 104 A HN -0.049 8.155 8.150 0.090 0.000 0.448 105 V N 0.649 120.577 119.914 0.022 0.000 3.181 105 V HA 0.485 4.730 4.120 -0.063 -0.162 0.308 105 V C -1.087 174.989 176.094 -0.030 0.000 1.214 105 V CA -2.126 60.163 62.300 -0.019 0.000 1.053 105 V CB 5.151 36.971 31.823 -0.005 0.000 1.069 105 V HN 0.792 8.889 8.190 0.005 0.096 0.441 106 H N 2.164 121.156 119.070 -0.129 0.000 2.757 106 H HA 0.260 4.885 4.556 -0.073 -0.113 0.370 106 H C -0.268 175.032 175.328 -0.046 0.000 1.172 106 H CA 0.732 56.729 56.048 -0.085 0.000 1.426 106 H CB 1.405 31.111 29.762 -0.093 0.000 1.438 106 H HN -0.200 8.087 8.280 0.011 0.000 0.612 107 C N 4.217 123.026 119.300 -0.818 0.000 2.667 107 C HA -0.077 4.272 4.460 -0.186 0.000 0.385 107 C C 0.320 175.184 174.990 -0.210 0.000 1.299 107 C CA -0.400 58.358 59.018 -0.433 0.000 1.554 107 C CB -0.572 26.976 27.740 -0.320 0.000 2.275 107 C HN 0.054 7.599 8.230 -1.142 0.000 0.588 108 V N 6.388 126.296 119.914 -0.010 0.000 3.510 108 V HA -0.049 4.156 4.120 0.141 0.000 0.270 108 V C -0.497 175.609 176.094 0.019 0.000 1.201 108 V CA -0.265 62.067 62.300 0.053 0.000 1.166 108 V CB -0.979 30.848 31.823 0.007 0.000 0.825 108 V HN -0.072 8.096 8.190 -0.036 0.000 0.484 109 A N -1.606 121.209 122.820 -0.009 0.000 2.225 109 A HA -0.184 4.129 4.320 -0.012 0.000 0.215 109 A C 0.065 177.652 177.584 0.006 0.000 1.164 109 A CA 1.989 54.021 52.037 -0.009 0.000 0.710 109 A CB -0.161 18.827 19.000 -0.020 0.000 0.780 109 A HN -0.477 7.563 8.150 -0.036 0.088 0.473 110 G N -3.863 104.956 108.800 0.033 0.000 3.392 110 G HA2 0.220 4.190 3.960 0.018 0.000 0.185 110 G HA3 0.220 4.209 3.960 0.049 0.000 0.185 110 G C -2.154 172.770 174.900 0.041 0.000 1.206 110 G CA -0.751 44.371 45.100 0.037 0.000 0.776 110 G HN -0.801 7.437 8.290 0.054 0.084 0.697 111 L N -0.744 120.505 121.223 0.043 0.000 2.381 111 L HA 0.275 4.624 4.340 0.015 0.000 0.274 111 L C -0.715 176.155 176.870 0.000 0.000 0.988 111 L CA 0.196 55.045 54.840 0.016 0.000 0.824 111 L CB 1.886 43.941 42.059 -0.007 0.000 1.263 111 L HN 0.070 8.331 8.230 0.052 0.000 0.410 112 G N 1.509 110.292 108.800 -0.028 0.000 2.635 112 G HA2 0.399 4.287 3.960 -0.119 0.000 0.194 112 G HA3 0.399 4.242 3.960 -0.194 0.000 0.194 112 G C -1.161 173.683 174.900 -0.093 0.000 1.198 112 G CA 0.795 45.830 45.100 -0.109 0.000 0.972 112 G HN -0.097 8.185 8.290 -0.013 0.000 0.520 113 R N -0.237 120.173 120.500 -0.149 0.000 2.412 113 R HA 0.381 4.701 4.340 -0.033 0.000 0.212 113 R C 1.579 177.760 176.300 -0.198 0.000 0.878 113 R CA 0.596 56.640 56.100 -0.093 0.000 1.022 113 R CB 0.838 31.146 30.300 0.014 0.000 1.265 113 R HN 0.421 8.528 8.270 -0.271 0.000 0.620 114 A N 1.193 123.855 122.820 -0.263 0.000 1.892 114 A HA -0.120 3.913 4.320 -0.479 0.000 0.218 114 A C -1.178 176.271 177.584 -0.226 0.000 1.188 114 A CA 4.301 56.162 52.037 -0.293 0.000 0.631 114 A CB -2.612 16.317 19.000 -0.119 0.000 0.822 114 A HN 0.699 8.663 8.150 -0.310 0.000 0.447 115 P HA -0.293 4.067 4.420 -0.100 0.000 0.215 115 P C 1.435 178.688 177.300 -0.079 0.000 1.157 115 P CA 3.022 66.071 63.100 -0.086 0.000 0.874 115 P CB -0.560 31.118 31.700 -0.037 0.000 0.790 116 V N -2.227 117.658 119.914 -0.047 0.000 2.295 116 V HA -0.493 3.660 4.120 0.055 0.000 0.246 116 V C 1.979 178.100 176.094 0.044 0.000 1.049 116 V CA 4.196 66.515 62.300 0.031 0.000 1.024 116 V CB -0.592 31.288 31.823 0.094 0.000 0.648 116 V HN -0.881 7.277 8.190 -0.054 0.000 0.447 117 L N -1.670 119.479 121.223 -0.122 0.000 2.013 117 L HA -0.484 3.989 4.340 0.221 0.000 0.212 117 L C 2.980 179.970 176.870 0.199 0.000 1.073 117 L CA 3.053 57.796 54.840 -0.161 0.000 0.753 117 L CB -0.995 40.337 42.059 -1.211 0.000 0.890 117 L HN -0.729 7.364 8.230 -0.228 0.000 0.432 118 V N -0.099 119.751 119.914 -0.106 0.000 2.233 118 V HA -0.561 3.528 4.120 -0.052 0.000 0.247 118 V C 1.668 177.638 176.094 -0.206 0.000 1.050 118 V CA 4.138 66.303 62.300 -0.225 0.000 1.010 118 V CB -1.294 30.248 31.823 -0.469 0.000 0.637 118 V HN 0.287 8.337 8.190 -0.233 0.000 0.444 119 A N -0.238 122.521 122.820 -0.101 0.000 1.892 119 A HA -0.391 3.901 4.320 -0.046 0.000 0.218 119 A C 2.362 179.978 177.584 0.052 0.000 1.188 119 A CA 3.239 55.263 52.037 -0.021 0.000 0.631 119 A CB -0.582 18.429 19.000 0.018 0.000 0.822 119 A HN -0.542 7.553 8.150 -0.092 0.000 0.447 120 L N -4.559 116.762 121.223 0.164 0.000 2.127 120 L HA -0.412 4.062 4.340 0.224 0.000 0.211 120 L C 2.186 179.121 176.870 0.109 0.000 1.089 120 L CA 2.955 57.948 54.840 0.255 0.000 0.757 120 L CB -0.636 41.693 42.059 0.449 0.000 0.899 120 L HN -0.168 8.176 8.230 0.191 0.000 0.434 121 A N -0.845 122.019 122.820 0.073 0.000 1.897 121 A HA -0.219 3.783 4.320 -0.530 0.000 0.215 121 A C 2.251 179.706 177.584 -0.215 0.000 1.181 121 A CA 2.579 54.466 52.037 -0.250 0.000 0.620 121 A CB -0.450 18.549 19.000 -0.001 0.000 0.821 121 A HN -0.520 7.630 8.150 0.231 0.138 0.443 122 L N -1.099 120.228 121.223 0.173 0.000 2.376 122 L HA -0.187 4.645 4.340 0.819 0.000 0.219 122 L C 2.175 179.119 176.870 0.122 0.000 1.133 122 L CA 1.798 56.875 54.840 0.395 0.000 0.816 122 L CB -0.042 42.237 42.059 0.367 0.000 0.933 122 L HN -0.271 7.951 8.230 0.116 0.078 0.449 123 I N 0.151 120.711 120.570 -0.017 0.000 2.335 123 I HA -0.471 3.605 4.170 -0.156 0.000 0.251 123 I C 1.585 177.641 176.117 -0.101 0.000 1.129 123 I CA 3.327 64.547 61.300 -0.133 0.000 1.402 123 I CB -0.564 37.271 38.000 -0.274 0.000 1.069 123 I HN -0.253 7.775 8.210 -0.012 0.176 0.424 124 E N -1.484 118.699 120.200 -0.029 0.000 2.331 124 E HA -0.246 4.093 4.350 -0.019 0.000 0.199 124 E C 0.931 177.603 176.600 0.119 0.000 1.008 124 E CA 1.523 57.944 56.400 0.036 0.000 0.843 124 E CB -0.744 28.994 29.700 0.063 0.000 0.761 124 E HN -0.676 7.626 8.360 -0.051 0.028 0.507 125 S N -2.747 113.053 115.700 0.167 0.000 2.701 125 S HA -0.083 4.521 4.470 0.222 0.000 0.220 125 S C 0.417 175.092 174.600 0.124 0.000 0.954 125 S CA 0.741 59.073 58.200 0.220 0.000 0.936 125 S CB 0.301 63.760 63.200 0.433 0.000 0.777 125 S HN -0.369 7.853 8.310 0.153 0.181 0.518 126 G N 0.602 109.419 108.800 0.027 0.000 2.992 126 G HA2 -0.303 3.652 3.960 -0.007 0.000 0.229 126 G HA3 -0.303 3.672 3.960 0.026 0.000 0.229 126 G C -1.287 173.574 174.900 -0.066 0.000 1.969 126 G CA 0.244 45.340 45.100 -0.005 0.000 1.603 126 G HN -0.274 7.924 8.290 0.005 0.095 0.573 127 M N 3.412 122.954 119.600 -0.097 0.000 3.300 127 M HA -0.116 4.308 4.480 -0.094 0.000 0.237 127 M C 0.607 176.807 176.300 -0.167 0.000 1.613 127 M CA 0.549 55.767 55.300 -0.136 0.000 1.690 127 M CB -2.134 30.356 32.600 -0.183 0.000 1.288 127 M HN -0.039 8.201 8.290 -0.084 0.000 0.520 128 K N 3.947 124.254 120.400 -0.154 0.000 1.965 128 K HA -0.360 3.918 4.320 -0.252 -0.110 0.214 128 K C 1.843 178.362 176.600 -0.135 0.000 1.046 128 K CA 3.731 59.882 56.287 -0.226 0.000 0.944 128 K CB -0.271 32.020 32.500 -0.347 0.000 0.726 128 K HN 0.551 8.690 8.250 -0.129 0.034 0.441 129 Y N -1.256 118.907 120.300 -0.228 0.000 2.314 129 Y HA -0.299 4.146 4.550 -0.175 0.000 0.293 129 Y C 1.729 177.554 175.900 -0.125 0.000 1.129 129 Y CA 2.362 60.364 58.100 -0.165 0.000 1.201 129 Y CB -0.410 37.975 38.460 -0.125 0.000 0.999 129 Y HN 0.448 8.740 8.280 0.021 0.000 0.541 130 E N -1.657 118.465 120.200 -0.131 0.000 2.046 130 E HA -0.412 3.772 4.350 -0.276 0.000 0.190 130 E C 1.700 178.178 176.600 -0.203 0.000 0.982 130 E CA 3.660 59.940 56.400 -0.200 0.000 0.800 130 E CB -0.522 29.093 29.700 -0.142 0.000 0.756 130 E HN -0.067 8.238 8.360 -0.058 0.020 0.449 131 D N -0.482 119.786 120.400 -0.221 0.000 2.103 131 D HA -0.205 4.230 4.640 -0.341 0.000 0.199 131 D C 1.552 177.764 176.300 -0.146 0.000 0.978 131 D CA 2.812 56.638 54.000 -0.290 0.000 0.829 131 D CB -0.020 40.519 40.800 -0.434 0.000 0.981 131 D HN -0.084 8.028 8.370 -0.206 0.135 0.464 132 A N -0.639 122.119 122.820 -0.105 0.000 1.865 132 A HA -0.342 3.979 4.320 0.001 0.000 0.217 132 A C 1.991 179.562 177.584 -0.022 0.000 1.191 132 A CA 3.403 55.423 52.037 -0.029 0.000 0.623 132 A CB -0.346 18.651 19.000 -0.003 0.000 0.826 132 A HN -0.395 7.678 8.150 -0.128 0.000 0.444 133 I N -3.240 117.273 120.570 -0.096 0.000 2.353 133 I HA -0.394 3.739 4.170 -0.062 0.000 0.248 133 I C 2.444 178.518 176.117 -0.072 0.000 1.119 133 I CA 2.067 63.295 61.300 -0.121 0.000 1.417 133 I CB -1.184 36.631 38.000 -0.309 0.000 1.078 133 I HN -0.560 7.560 8.210 -0.148 0.000 0.421 134 Q N -0.036 119.724 119.800 -0.066 0.000 2.049 134 Q HA -0.262 4.069 4.340 -0.016 0.000 0.198 134 Q C 2.806 178.889 176.000 0.139 0.000 0.971 134 Q CA 3.139 58.943 55.803 0.002 0.000 0.833 134 Q CB 0.172 28.891 28.738 -0.032 0.000 0.896 134 Q HN -0.282 7.920 8.270 -0.112 0.000 0.434 135 F N -0.337 119.563 119.950 -0.083 0.000 2.206 135 F HA -0.128 4.376 4.527 -0.038 0.000 0.298 135 F C 2.039 177.805 175.800 -0.057 0.000 1.090 135 F CA 1.383 59.348 58.000 -0.060 0.000 1.323 135 F CB 0.020 38.979 39.000 -0.067 0.000 1.028 135 F HN 0.502 8.783 8.300 0.166 0.119 0.492 136 I N -1.353 119.270 120.570 0.089 0.000 2.439 136 I HA -0.444 3.708 4.170 -0.029 0.000 0.251 136 I C 0.346 176.458 176.117 -0.009 0.000 1.139 136 I CA 2.291 63.595 61.300 0.006 0.000 1.438 136 I CB 0.191 38.196 38.000 0.008 0.000 1.085 136 I HN -0.358 7.915 8.210 0.105 0.000 0.427 137 R N -1.923 118.579 120.500 0.003 0.000 2.081 137 R HA -0.377 3.957 4.340 -0.009 0.000 0.235 137 R C 1.981 178.273 176.300 -0.013 0.000 1.131 137 R CA 2.570 58.666 56.100 -0.007 0.000 0.960 137 R CB -0.161 30.133 30.300 -0.010 0.000 0.856 137 R HN -0.628 7.567 8.270 0.018 0.085 0.436 138 Q N -2.673 117.120 119.800 -0.011 0.000 2.096 138 Q HA -0.216 4.114 4.340 -0.017 0.000 0.204 138 Q C 0.927 176.892 176.000 -0.058 0.000 0.982 138 Q CA 2.201 57.986 55.803 -0.031 0.000 0.850 138 Q CB 0.498 29.212 28.738 -0.039 0.000 0.901 138 Q HN -0.626 7.651 8.270 0.012 0.000 0.422 139 K N -1.806 118.543 120.400 -0.084 0.000 2.118 139 K HA 0.026 4.298 4.320 -0.080 0.000 0.264 139 K C -0.939 175.631 176.600 -0.050 0.000 1.000 139 K CA -1.139 55.097 56.287 -0.085 0.000 0.929 139 K CB 0.723 33.149 32.500 -0.124 0.000 1.021 139 K HN -0.704 7.492 8.250 -0.090 0.000 0.463 140 R N 1.636 122.112 120.500 -0.040 0.000 2.351 140 R HA -0.163 4.166 4.340 -0.019 0.000 0.318 140 R C -0.394 175.895 176.300 -0.017 0.000 1.055 140 R CA 0.156 56.242 56.100 -0.023 0.000 0.968 140 R CB -0.493 29.797 30.300 -0.017 0.000 0.974 140 R HN 0.172 8.416 8.270 -0.044 0.000 0.439 141 R N 3.440 123.934 120.500 -0.011 0.000 2.828 141 R HA 0.215 4.551 4.340 -0.006 0.000 0.264 141 R C -0.875 175.427 176.300 0.003 0.000 1.022 141 R CA -1.753 54.344 56.100 -0.005 0.000 1.021 141 R CB 1.785 32.082 30.300 -0.005 0.000 1.163 141 R HN -0.237 8.027 8.270 -0.010 0.000 0.494 142 G N -2.498 106.305 108.800 0.004 0.000 2.518 142 G HA2 -0.143 3.819 3.960 0.004 0.000 0.284 142 G HA3 -0.143 3.980 3.960 -0.002 -0.165 0.284 142 G C -0.977 173.928 174.900 0.007 0.000 1.362 142 G CA -0.601 44.501 45.100 0.003 0.000 1.065 142 G HN -0.039 8.252 8.290 0.000 0.000 0.561 143 A N -0.387 122.436 122.820 0.006 0.000 2.539 143 A HA -0.038 4.288 4.320 0.011 0.000 0.306 143 A C -0.641 176.959 177.584 0.025 0.000 1.392 143 A CA -0.041 52.003 52.037 0.011 0.000 1.060 143 A CB -0.681 18.321 19.000 0.004 0.000 1.134 143 A HN 0.224 8.374 8.150 -0.001 0.000 0.542 144 I N 4.574 125.163 120.570 0.031 0.000 2.308 144 I HA -0.057 4.148 4.170 0.058 0.000 0.293 144 I C -0.322 175.823 176.117 0.046 0.000 1.078 144 I CA 0.527 61.856 61.300 0.047 0.000 1.292 144 I CB -0.326 37.704 38.000 0.050 0.000 1.423 144 I HN 0.018 8.243 8.210 0.024 0.000 0.493 145 N N 8.053 126.784 118.700 0.052 0.000 2.831 145 N HA 0.020 4.785 4.740 0.041 0.000 0.233 145 N C 0.414 175.959 175.510 0.057 0.000 1.031 145 N CA 0.682 53.760 53.050 0.047 0.000 1.198 145 N CB 0.433 38.943 38.487 0.038 0.000 1.595 145 N HN 0.650 9.065 8.380 0.059 0.000 0.588 146 S N 0.077 115.814 115.700 0.061 0.000 2.541 146 S HA 0.080 4.588 4.470 0.063 0.000 0.219 146 S C 1.288 175.943 174.600 0.092 0.000 1.025 146 S CA 1.134 59.373 58.200 0.067 0.000 0.917 146 S CB 0.480 63.712 63.200 0.053 0.000 0.859 146 S HN 0.169 8.514 8.310 0.058 0.000 0.584 147 K N 1.026 121.486 120.400 0.099 0.000 2.034 147 K HA -0.356 4.041 4.320 0.129 0.000 0.214 147 K C 2.098 178.831 176.600 0.222 0.000 1.051 147 K CA 3.077 59.447 56.287 0.138 0.000 0.931 147 K CB -0.365 32.202 32.500 0.111 0.000 0.715 147 K HN 0.075 8.374 8.250 0.082 0.000 0.446 148 Q N -1.514 118.404 119.800 0.198 0.000 2.030 148 Q HA -0.245 4.289 4.340 0.323 0.000 0.204 148 Q C 2.542 178.649 176.000 0.179 0.000 0.986 148 Q CA 3.347 59.282 55.803 0.219 0.000 0.843 148 Q CB -0.748 28.082 28.738 0.153 0.000 0.904 148 Q HN 0.196 8.557 8.270 0.152 0.000 0.420 149 L N -3.474 117.841 121.223 0.153 0.000 2.131 149 L HA -0.099 4.389 4.340 0.247 0.000 0.206 149 L C 2.626 179.561 176.870 0.108 0.000 1.087 149 L CA 2.605 57.547 54.840 0.169 0.000 0.767 149 L CB -0.654 41.492 42.059 0.145 0.000 0.917 149 L HN -0.033 8.277 8.230 0.134 0.000 0.441 150 T N 1.387 116.000 114.554 0.100 0.000 2.812 150 T HA -0.325 4.044 4.350 0.031 0.000 0.264 150 T C 1.774 176.523 174.700 0.082 0.000 1.042 150 T CA 5.068 67.209 62.100 0.068 0.000 1.140 150 T CB 0.101 69.015 68.868 0.077 0.000 0.870 150 T HN 0.224 8.535 8.240 0.117 0.000 0.445 151 Y N 2.476 122.786 120.300 0.016 0.000 2.114 151 Y HA -0.324 4.217 4.550 -0.014 0.000 0.284 151 Y C 1.091 177.005 175.900 0.024 0.000 1.143 151 Y CA 1.965 60.069 58.100 0.007 0.000 1.135 151 Y CB -0.375 38.098 38.460 0.021 0.000 0.980 151 Y HN 0.326 8.640 8.280 0.253 0.118 0.499 152 L N -1.888 119.098 121.223 -0.396 0.000 2.083 152 L HA -0.482 3.568 4.340 -0.484 0.000 0.209 152 L C 1.785 178.331 176.870 -0.541 0.000 1.083 152 L CA 2.682 57.276 54.840 -0.409 0.000 0.752 152 L CB -0.220 41.806 42.059 -0.054 0.000 0.899 152 L HN -0.343 7.792 8.230 -0.159 0.000 0.433 153 E N -1.333 118.492 120.200 -0.624 0.000 2.085 153 E HA -0.381 3.081 4.350 -1.479 0.000 0.194 153 E C 2.780 179.163 176.600 -0.362 0.000 0.994 153 E CA 3.247 59.198 56.400 -0.748 0.000 0.801 153 E CB -0.300 29.185 29.700 -0.358 0.000 0.743 153 E HN -0.487 7.653 8.360 -0.351 0.010 0.453 154 K N -1.173 119.131 120.400 -0.160 0.000 2.296 154 K HA -0.203 4.087 4.320 -0.049 0.000 0.200 154 K C 1.106 177.725 176.600 0.032 0.000 1.048 154 K CA 1.744 58.009 56.287 -0.037 0.000 0.966 154 K CB -0.493 32.027 32.500 0.034 0.000 0.754 154 K HN -0.520 7.570 8.250 -0.129 0.082 0.466 155 Y N 0.407 120.595 120.300 -0.187 0.000 2.421 155 Y HA -0.233 4.292 4.550 -0.042 0.000 0.292 155 Y C -0.284 175.534 175.900 -0.137 0.000 1.136 155 Y CA 1.071 59.075 58.100 -0.160 0.000 1.255 155 Y CB 0.358 38.605 38.460 -0.354 0.000 0.991 155 Y HN -0.473 7.611 8.280 -0.052 0.165 0.552 156 R N -0.252 120.196 120.500 -0.085 0.000 2.338 156 R HA 0.345 4.617 4.340 -0.114 0.000 0.317 156 R C -2.091 174.172 176.300 -0.061 0.000 0.968 156 R CA -3.458 52.574 56.100 -0.114 0.000 0.849 156 R CB 2.318 32.535 30.300 -0.140 0.000 1.128 156 R HN -0.743 7.276 8.270 -0.171 0.149 0.448 157 P HA 0.069 4.489 4.420 0.001 0.000 0.274 157 P C -1.500 175.797 177.300 -0.006 0.000 1.231 157 P CA -0.434 62.663 63.100 -0.006 0.000 0.790 157 P CB 0.793 32.496 31.700 0.006 0.000 0.951 158 K N 0.831 121.233 120.400 0.004 0.000 2.581 158 K HA 0.203 4.527 4.320 0.007 0.000 0.249 158 K C 0.683 177.298 176.600 0.024 0.000 0.966 158 K CA -0.689 55.603 56.287 0.008 0.000 0.811 158 K CB 2.085 34.584 32.500 -0.001 0.000 1.223 158 K HN 0.095 8.351 8.250 0.009 0.000 0.438 159 Q N 4.241 124.059 119.800 0.030 0.000 2.226 159 Q HA -0.207 4.177 4.340 0.074 0.000 0.204 159 Q C 0.915 176.957 176.000 0.071 0.000 0.975 159 Q CA 2.597 58.436 55.803 0.061 0.000 0.866 159 Q CB -0.107 28.668 28.738 0.062 0.000 0.915 159 Q HN 0.571 8.853 8.270 0.020 0.000 0.440 160 R N -2.062 118.444 120.500 0.010 0.000 2.127 160 R HA -0.234 4.040 4.340 -0.110 0.000 0.238 160 R C 1.462 177.785 176.300 0.039 0.000 1.134 160 R CA 2.361 58.443 56.100 -0.030 0.000 0.975 160 R CB -0.238 30.030 30.300 -0.053 0.000 0.865 160 R HN 0.042 8.281 8.270 -0.000 0.031 0.447 161 L N -2.482 118.772 121.223 0.051 0.000 2.307 161 L HA -0.045 4.331 4.340 0.060 0.000 0.211 161 L C 0.753 177.678 176.870 0.091 0.000 1.099 161 L CA 1.582 56.458 54.840 0.061 0.000 0.816 161 L CB 0.641 42.721 42.059 0.034 0.000 0.952 161 L HN -0.505 7.613 8.230 0.038 0.134 0.455 162 R N -0.999 119.564 120.500 0.105 0.000 3.351 162 R HA 0.055 4.441 4.340 0.077 0.000 0.296 162 R C -1.223 175.178 176.300 0.168 0.000 1.427 162 R CA -0.590 55.572 56.100 0.104 0.000 1.257 162 R CB -0.307 30.037 30.300 0.073 0.000 1.378 162 R HN -0.772 7.446 8.270 0.096 0.110 0.610 163 F N 1.481 121.435 119.950 0.007 0.000 2.335 163 F HA 0.036 4.569 4.527 0.009 0.000 0.365 163 F C -1.003 174.803 175.800 0.010 0.000 1.122 163 F CA -0.878 57.128 58.000 0.009 0.000 1.151 163 F CB 0.312 39.318 39.000 0.010 0.000 1.282 163 F HN -0.295 8.066 8.300 0.265 0.098 0.513 164 K N 7.115 127.347 120.400 -0.280 0.000 2.274 164 K HA 0.199 4.436 4.320 -0.138 0.000 0.262 164 K C -0.870 175.519 176.600 -0.351 0.000 0.961 164 K CA -0.678 55.474 56.287 -0.225 0.000 0.833 164 K CB 1.425 33.855 32.500 -0.117 0.000 1.102 164 K HN 0.189 8.261 8.250 -0.297 0.000 0.436 165 D N 6.440 126.691 120.400 -0.247 0.000 2.256 165 D HA 0.231 4.694 4.640 -0.295 0.000 0.250 165 D C -1.155 175.086 176.300 -0.100 0.000 1.093 165 D CA -1.724 52.157 54.000 -0.197 0.000 0.882 165 D CB 0.344 41.087 40.800 -0.096 0.000 1.185 165 D HN 0.119 8.393 8.370 -0.160 0.000 0.437 166 P HA -0.173 4.228 4.420 -0.032 0.000 0.212 166 P C -0.755 176.574 177.300 0.049 0.000 1.178 166 P CA 1.347 64.439 63.100 -0.013 0.000 0.915 166 P CB 0.451 32.152 31.700 0.001 0.000 0.788 167 H N 0.392 119.442 119.070 -0.034 0.000 2.782 167 H HA 0.104 4.647 4.556 -0.021 0.000 0.285 167 H C -0.772 174.562 175.328 0.010 0.000 1.093 167 H CA 0.011 56.053 56.048 -0.010 0.000 1.410 167 H CB -0.177 29.590 29.762 0.008 0.000 1.439 167 H HN 0.007 8.374 8.280 0.146 0.000 0.469 168 T N 4.091 118.506 114.554 -0.232 0.000 2.754 168 T HA 0.125 4.441 4.350 -0.056 0.000 0.296 168 T C -1.519 173.082 174.700 -0.165 0.000 1.205 168 T CA -1.093 60.931 62.100 -0.126 0.000 1.009 168 T CB 1.543 70.374 68.868 -0.061 0.000 1.368 168 T HN -0.161 7.887 8.240 -0.321 0.000 0.509 169 H N -0.550 118.440 119.070 -0.135 0.000 2.768 169 H HA 0.298 4.779 4.556 -0.125 0.000 0.371 169 H C -0.819 174.470 175.328 -0.065 0.000 1.151 169 H CA 0.062 56.046 56.048 -0.107 0.000 1.165 169 H CB 2.089 31.797 29.762 -0.090 0.000 1.722 169 H HN 0.242 8.558 8.280 0.061 0.000 0.543 170 K N 2.801 123.203 120.400 0.004 0.000 2.427 170 K HA 0.298 4.630 4.320 0.021 0.000 0.252 170 K C -0.810 175.804 176.600 0.024 0.000 0.931 170 K CA 0.169 56.459 56.287 0.005 0.000 0.793 170 K CB 1.450 33.930 32.500 -0.033 0.000 1.211 170 K HN 0.428 8.629 8.250 -0.082 0.000 0.426 171 T N 0.397 114.966 114.554 0.025 0.000 3.507 171 T HA 0.169 4.532 4.350 0.022 0.000 0.280 171 T C 0.506 175.213 174.700 0.012 0.000 0.976 171 T CA -0.175 61.939 62.100 0.023 0.000 1.096 171 T CB 1.071 69.959 68.868 0.033 0.000 1.168 171 T HN 0.095 8.348 8.240 0.020 0.000 0.463 172 R N 0.000 120.506 120.500 0.010 0.000 2.786 172 R HA 0.000 4.343 4.340 0.005 0.000 0.208 172 R CA 0.000 56.104 56.100 0.006 0.000 0.921 172 R CB 0.000 30.304 30.300 0.007 0.000 0.687 172 R HN 0.000 8.278 8.270 0.014 0.000 0.535