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 1e8e_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVTNAEKLVY KYTNIAHSAN PMYEAPSITD GKIFFNRKFK TPSGKEAACA DATA SEQUENCE SCHTNNPANV GKNIVTGKEI PPLAPRVNTK RFTDIDKVED EFTKHcNDIL DATA SEQUENCE GADcSPSEKA NFIAYLLTET KPTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 4.675 4.640 0.058 0.000 0.175 1 D C 0.000 176.331 176.300 0.051 0.000 2.045 1 D CA 0.000 54.029 54.000 0.049 0.000 0.868 1 D CB 0.000 40.828 40.800 0.047 0.000 0.688 2 V N -1.619 118.342 119.914 0.079 0.000 0.402 2 V HA -0.471 3.717 4.120 0.114 0.000 0.092 2 V C 1.509 177.644 176.094 0.069 0.000 2.689 2 V CA 2.352 64.700 62.300 0.080 0.000 3.787 2 V CB -1.430 30.422 31.823 0.049 0.000 1.047 2 V HN 0.770 9.025 8.190 0.108 0.000 1.102 3 T N 2.695 117.276 114.554 0.045 0.000 2.684 3 T HA -0.440 3.919 4.350 0.015 0.000 0.267 3 T C 1.841 176.562 174.700 0.034 0.000 1.032 3 T CA 4.423 66.539 62.100 0.027 0.000 1.155 3 T CB -0.441 68.437 68.868 0.016 0.000 0.857 3 T HN 0.031 8.188 8.240 0.039 0.107 0.457 4 N N 0.211 118.939 118.700 0.047 0.000 2.173 4 N HA -0.142 4.611 4.740 0.022 0.000 0.184 4 N C 1.221 176.766 175.510 0.057 0.000 1.025 4 N CA 3.024 56.095 53.050 0.034 0.000 0.852 4 N CB -0.926 37.569 38.487 0.013 0.000 0.998 4 N HN 0.086 8.502 8.380 0.058 -0.001 0.427 5 A N 0.874 123.764 122.820 0.117 0.000 1.903 5 A HA -0.354 4.081 4.320 0.192 0.000 0.219 5 A C 2.117 179.790 177.584 0.148 0.000 1.191 5 A CA 2.934 55.085 52.037 0.191 0.000 0.638 5 A CB -0.905 18.257 19.000 0.271 0.000 0.823 5 A HN -0.021 8.160 8.150 0.140 0.053 0.451 6 E N -2.303 117.964 120.200 0.111 0.000 2.153 6 E HA -0.275 4.146 4.350 0.119 0.000 0.194 6 E C 2.117 178.793 176.600 0.127 0.000 0.988 6 E CA 2.531 58.993 56.400 0.104 0.000 0.811 6 E CB -0.318 29.416 29.700 0.058 0.000 0.746 6 E HN 0.695 8.984 8.360 0.094 0.128 0.466 7 K N 0.020 120.477 120.400 0.095 0.000 2.026 7 K HA -0.241 4.139 4.320 0.100 0.000 0.208 7 K C 2.522 179.212 176.600 0.150 0.000 1.048 7 K CA 2.660 59.005 56.287 0.098 0.000 0.929 7 K CB -0.403 32.122 32.500 0.043 0.000 0.713 7 K HN -0.719 7.451 8.250 0.072 0.124 0.439 8 L N -0.992 120.324 121.223 0.154 0.000 1.990 8 L HA -0.497 3.965 4.340 0.204 0.000 0.213 8 L C 2.012 179.092 176.870 0.349 0.000 1.072 8 L CA 3.383 58.387 54.840 0.274 0.000 0.755 8 L CB -0.501 41.733 42.059 0.292 0.000 0.889 8 L HN 0.449 8.646 8.230 0.119 0.104 0.432 9 V N -1.308 118.760 119.914 0.257 0.000 2.252 9 V HA -0.472 3.780 4.120 0.221 0.000 0.249 9 V C 2.662 178.881 176.094 0.209 0.000 1.056 9 V CA 3.823 66.256 62.300 0.221 0.000 1.022 9 V CB -0.774 31.152 31.823 0.171 0.000 0.641 9 V HN -0.330 7.989 8.190 0.214 0.000 0.445 10 Y N -3.030 117.321 120.300 0.085 0.000 2.616 10 Y HA -0.320 4.259 4.550 0.048 0.000 0.296 10 Y C 0.736 176.660 175.900 0.039 0.000 1.154 10 Y CA 2.199 60.330 58.100 0.050 0.000 1.325 10 Y CB -0.131 38.344 38.460 0.025 0.000 1.007 10 Y HN 0.061 8.476 8.280 0.322 0.059 0.542 11 K N -0.069 120.420 120.400 0.149 0.000 2.167 11 K HA -0.064 4.269 4.320 0.022 0.000 0.214 11 K C 1.540 178.110 176.600 -0.050 0.000 1.024 11 K CA 1.328 57.617 56.287 0.004 0.000 0.951 11 K CB 0.233 32.672 32.500 -0.102 0.000 0.907 11 K HN -0.239 7.969 8.250 0.198 0.160 0.459 12 Y N -1.668 118.634 120.300 0.004 0.000 2.365 12 Y HA -0.327 4.197 4.550 -0.044 0.000 0.287 12 Y C 2.826 178.726 175.900 0.000 0.000 1.162 12 Y CA 3.304 61.388 58.100 -0.026 0.000 1.260 12 Y CB -0.493 37.935 38.460 -0.053 0.000 0.976 12 Y HN 0.673 8.942 8.280 0.146 0.099 0.548 13 T N 0.526 115.183 114.554 0.171 0.000 2.812 13 T HA -0.286 4.279 4.350 0.357 0.000 0.264 13 T C 1.763 176.523 174.700 0.101 0.000 1.042 13 T CA 3.953 66.158 62.100 0.175 0.000 1.140 13 T CB -0.650 68.250 68.868 0.053 0.000 0.870 13 T HN -0.203 8.090 8.240 0.150 0.037 0.445 14 N N 2.423 121.117 118.700 -0.010 0.000 2.080 14 N HA -0.238 4.500 4.740 -0.004 0.000 0.189 14 N C 2.084 177.627 175.510 0.054 0.000 1.036 14 N CA 3.566 56.615 53.050 -0.001 0.000 0.846 14 N CB -0.362 38.102 38.487 -0.039 0.000 1.015 14 N HN -0.331 7.928 8.380 -0.044 0.095 0.423 15 I N -0.069 120.504 120.570 0.005 0.000 2.118 15 I HA -0.622 3.537 4.170 -0.019 0.000 0.241 15 I C 1.427 177.545 176.117 0.002 0.000 1.070 15 I CA 4.343 65.633 61.300 -0.016 0.000 1.327 15 I CB -0.097 37.863 38.000 -0.067 0.000 1.034 15 I HN -0.053 8.143 8.210 -0.024 0.000 0.405 16 A N -1.932 120.897 122.820 0.015 0.000 1.859 16 A HA -0.421 3.844 4.320 -0.091 0.000 0.217 16 A C 1.909 179.534 177.584 0.068 0.000 1.198 16 A CA 3.318 55.337 52.037 -0.030 0.000 0.629 16 A CB -1.177 17.712 19.000 -0.185 0.000 0.830 16 A HN -0.410 7.760 8.150 0.033 0.000 0.446 17 H N 0.471 119.591 119.070 0.083 0.000 2.426 17 H HA -0.222 4.729 4.556 0.113 -0.328 0.298 17 H C 2.668 178.007 175.328 0.020 0.000 1.107 17 H CA 2.512 58.603 56.048 0.072 0.000 1.298 17 H CB -0.149 29.638 29.762 0.042 0.000 1.377 17 H HN 0.272 8.624 8.280 0.301 0.108 0.519 18 S N -2.338 113.354 115.700 -0.012 0.000 2.481 18 S HA -0.193 4.205 4.470 -0.119 0.000 0.231 18 S C 0.720 175.266 174.600 -0.090 0.000 0.996 18 S CA 1.963 60.121 58.200 -0.069 0.000 0.942 18 S CB 0.002 63.193 63.200 -0.015 0.000 0.768 18 S HN 0.286 8.406 8.310 0.068 0.230 0.520 19 A N -0.222 122.552 122.820 -0.076 0.000 2.013 19 A HA 0.100 4.380 4.320 -0.067 0.000 0.204 19 A C -0.370 177.167 177.584 -0.078 0.000 1.262 19 A CA 0.791 52.786 52.037 -0.071 0.000 0.800 19 A CB 1.813 20.776 19.000 -0.063 0.000 0.909 19 A HN 0.102 8.008 8.150 -0.053 0.213 0.472 20 N N -1.787 116.869 118.700 -0.073 0.000 2.648 20 N HA 0.426 5.130 4.740 -0.060 0.000 0.261 20 N C -2.456 173.019 175.510 -0.058 0.000 1.138 20 N CA -2.446 50.577 53.050 -0.046 0.000 0.804 20 N CB 1.442 39.932 38.487 0.005 0.000 1.237 20 N HN 0.326 8.474 8.380 -0.055 0.199 0.532 21 P HA -0.298 3.639 4.420 -0.965 -0.096 0.219 21 P C 0.218 177.543 177.300 0.041 0.000 1.144 21 P CA 2.089 65.004 63.100 -0.307 0.000 0.806 21 P CB 0.268 31.851 31.700 -0.195 0.000 0.771 22 M N -4.307 115.331 119.600 0.064 0.000 2.132 22 M HA -0.262 4.264 4.480 0.077 0.000 0.263 22 M C -0.101 176.290 176.300 0.151 0.000 1.065 22 M CA 1.902 57.261 55.300 0.098 0.000 1.122 22 M CB -0.474 32.170 32.600 0.074 0.000 1.365 22 M HN -0.595 7.665 8.290 0.027 0.046 0.411 23 Y N 0.770 121.112 120.300 0.071 0.000 2.480 23 Y HA -0.251 4.322 4.550 0.038 0.000 0.341 23 Y C -0.267 175.712 175.900 0.133 0.000 1.031 23 Y CA 1.405 59.546 58.100 0.069 0.000 1.295 23 Y CB 0.519 38.999 38.460 0.035 0.000 1.162 23 Y HN -0.113 8.234 8.280 0.275 0.097 0.523 24 E N 7.254 127.304 120.200 -0.249 0.000 2.354 24 E HA 0.143 4.392 4.350 -0.168 0.000 0.203 24 E C -1.291 175.098 176.600 -0.352 0.000 0.841 24 E CA 0.325 56.580 56.400 -0.241 0.000 1.046 24 E CB 2.263 31.830 29.700 -0.222 0.000 1.040 24 E HN 0.242 8.320 8.360 -0.470 0.000 0.504 25 A N -0.665 121.848 122.820 -0.512 0.000 2.479 25 A HA 0.459 4.619 4.320 -0.267 0.000 0.296 25 A C -2.737 174.515 177.584 -0.553 0.000 1.121 25 A CA -1.963 49.841 52.037 -0.389 0.000 0.743 25 A CB 1.004 19.869 19.000 -0.225 0.000 1.323 25 A HN -0.270 7.528 8.150 -0.587 0.000 0.415 26 P HA 0.437 4.894 4.420 0.060 0.000 0.321 26 P C -1.313 175.970 177.300 -0.028 0.000 1.304 26 P CA -1.294 61.797 63.100 -0.016 0.000 0.759 26 P CB 1.485 33.253 31.700 0.114 0.000 1.385 27 S N -3.129 112.601 115.700 0.050 0.000 2.656 27 S HA 0.324 4.791 4.470 -0.005 0.000 0.273 27 S C -1.273 173.368 174.600 0.069 0.000 1.168 27 S CA -1.144 57.079 58.200 0.038 0.000 0.817 27 S CB 1.334 64.564 63.200 0.050 0.000 1.146 27 S HN -0.147 8.228 8.310 0.109 0.000 0.475 28 I N -4.681 115.897 120.570 0.014 0.000 3.707 28 I HA 0.550 4.682 4.170 -0.065 0.000 0.330 28 I C -1.388 174.772 176.117 0.071 0.000 1.572 28 I CA -0.448 60.769 61.300 -0.139 0.000 1.104 28 I CB 0.602 38.388 38.000 -0.357 0.000 1.240 28 I HN 0.275 8.484 8.210 -0.001 0.000 0.475 29 T N 0.567 115.296 114.554 0.291 0.000 3.144 29 T HA 0.263 4.890 4.350 0.461 0.000 0.290 29 T C -0.285 174.586 174.700 0.284 0.000 0.966 29 T CA 0.483 62.778 62.100 0.325 0.000 0.907 29 T CB 1.037 69.997 68.868 0.152 0.000 1.152 29 T HN -0.704 7.610 8.240 0.226 0.061 0.532 30 D N -0.040 120.539 120.400 0.298 0.000 2.455 30 D HA 0.114 4.846 4.640 0.154 0.000 0.228 30 D C 0.774 177.172 176.300 0.162 0.000 1.070 30 D CA 1.151 55.264 54.000 0.188 0.000 0.881 30 D CB 0.942 41.831 40.800 0.148 0.000 1.087 30 D HN -0.037 8.561 8.370 0.379 0.000 0.498 31 G N -0.620 108.284 108.800 0.173 0.000 3.353 31 G HA2 -0.063 3.930 3.960 0.055 0.000 0.247 31 G HA3 -0.063 4.038 3.960 0.236 0.000 0.247 31 G C -0.606 173.831 174.900 -0.771 0.000 1.025 31 G CA 0.114 45.164 45.100 -0.083 0.000 1.863 31 G HN 0.088 8.678 8.290 0.501 0.000 0.635 32 K N -0.989 119.257 120.400 -0.257 0.000 2.868 32 K HA 0.174 4.360 4.320 -0.224 0.000 0.217 32 K C 1.183 177.836 176.600 0.087 0.000 1.712 32 K CA -0.014 56.169 56.287 -0.173 0.000 1.134 32 K CB 1.674 34.069 32.500 -0.175 0.000 2.040 32 K HN -0.240 7.931 8.250 0.003 0.081 0.487 33 I N 1.296 121.927 120.570 0.102 0.000 2.127 33 I HA -0.390 3.830 4.170 0.084 0.000 0.241 33 I C 2.002 178.224 176.117 0.174 0.000 1.075 33 I CA 3.911 65.284 61.300 0.121 0.000 1.334 33 I CB 0.187 38.255 38.000 0.113 0.000 1.040 33 I HN -0.262 8.000 8.210 0.087 0.000 0.405 34 F N 0.097 120.096 119.950 0.082 0.000 2.287 34 F HA -0.344 4.227 4.527 0.072 0.000 0.301 34 F C -0.564 175.334 175.800 0.163 0.000 1.069 34 F CA 2.254 60.310 58.000 0.093 0.000 1.372 34 F CB 0.122 39.164 39.000 0.071 0.000 1.056 34 F HN -0.598 7.912 8.300 0.351 0.000 0.523 35 F N -5.495 114.383 119.950 -0.119 0.000 2.653 35 F HA 0.165 4.473 4.527 -0.365 0.000 0.304 35 F C -1.846 173.918 175.800 -0.060 0.000 1.092 35 F CA -1.062 56.837 58.000 -0.169 0.000 1.279 35 F CB 1.730 40.725 39.000 -0.007 0.000 1.044 35 F HN -0.692 7.592 8.300 0.277 0.183 0.564 36 N N -1.454 117.196 118.700 -0.084 0.000 2.301 36 N HA 0.146 4.719 4.740 -0.278 0.000 0.247 36 N C -0.847 174.619 175.510 -0.073 0.000 1.347 36 N CA -0.262 52.711 53.050 -0.128 0.000 0.844 36 N CB 1.575 40.048 38.487 -0.023 0.000 1.332 36 N HN 0.134 8.301 8.380 0.022 0.226 0.494 37 R N 1.338 121.820 120.500 -0.030 0.000 2.247 37 R HA 0.099 4.440 4.340 0.000 0.000 0.329 37 R C -1.543 174.751 176.300 -0.011 0.000 1.014 37 R CA -1.296 54.819 56.100 0.024 0.000 0.907 37 R CB 0.919 31.286 30.300 0.112 0.000 1.146 37 R HN -0.477 7.778 8.270 -0.025 0.000 0.499 38 K N 7.844 128.173 120.400 -0.118 0.000 2.253 38 K HA -0.273 3.908 4.320 -0.464 -0.139 0.273 38 K C -0.416 176.086 176.600 -0.164 0.000 1.118 38 K CA 0.730 56.866 56.287 -0.253 0.000 1.100 38 K CB -0.785 31.600 32.500 -0.192 0.000 0.932 38 K HN 0.317 8.510 8.250 -0.095 0.000 0.433 39 F N 4.989 124.890 119.950 -0.082 0.000 2.450 39 F HA 0.445 4.948 4.527 -0.040 0.000 0.328 39 F C -1.454 174.314 175.800 -0.053 0.000 1.068 39 F CA -2.636 55.329 58.000 -0.058 0.000 1.007 39 F CB 2.127 41.088 39.000 -0.065 0.000 1.251 39 F HN 0.074 7.727 8.300 -1.079 0.000 0.492 40 K N -0.627 119.920 120.400 0.244 0.000 2.156 40 K HA 0.086 4.442 4.320 0.060 0.000 0.254 40 K C -0.081 176.647 176.600 0.213 0.000 0.950 40 K CA -1.295 55.078 56.287 0.142 0.000 0.849 40 K CB 2.268 34.806 32.500 0.064 0.000 1.100 40 K HN 0.061 8.458 8.250 0.243 0.000 0.434 41 T N 0.901 115.542 114.554 0.146 0.000 2.929 41 T HA 0.549 4.976 4.350 0.129 0.000 0.284 41 T C -0.850 173.887 174.700 0.062 0.000 1.014 41 T CA -3.450 58.722 62.100 0.121 0.000 1.051 41 T CB 0.537 69.479 68.868 0.123 0.000 1.028 41 T HN 0.081 8.271 8.240 0.090 0.104 0.485 42 P HA 0.006 4.441 4.420 0.026 0.000 0.234 42 P C -0.736 176.579 177.300 0.025 0.000 1.167 42 P CA 1.517 64.634 63.100 0.028 0.000 0.763 42 P CB -0.159 31.553 31.700 0.021 0.000 0.835 43 S N -2.059 113.658 115.700 0.029 0.000 2.552 43 S HA -0.003 4.478 4.470 0.018 0.000 0.246 43 S C 0.370 174.980 174.600 0.017 0.000 1.019 43 S CA -0.381 57.832 58.200 0.022 0.000 1.045 43 S CB -0.518 62.697 63.200 0.024 0.000 0.784 43 S HN -0.553 7.701 8.310 0.039 0.079 0.453 44 G N 2.363 111.173 108.800 0.016 0.000 2.220 44 G HA2 -0.440 3.523 3.960 0.005 0.000 0.248 44 G HA3 -0.440 3.526 3.960 0.010 0.000 0.248 44 G C -2.132 172.770 174.900 0.003 0.000 0.791 44 G CA 0.539 45.645 45.100 0.009 0.000 1.197 44 G HN -0.304 7.917 8.290 0.020 0.081 0.336 45 K N 1.746 122.148 120.400 0.002 0.000 2.619 45 K HA -0.035 4.271 4.320 -0.025 0.000 0.279 45 K C -2.192 174.392 176.600 -0.027 0.000 1.071 45 K CA -1.154 55.124 56.287 -0.015 0.000 1.039 45 K CB 1.968 34.461 32.500 -0.012 0.000 1.392 45 K HN -0.331 7.927 8.250 0.012 0.000 0.427 46 E N 4.072 124.231 120.200 -0.068 0.000 2.349 46 E HA 0.337 4.734 4.350 -0.106 -0.110 0.265 46 E C -1.414 175.047 176.600 -0.233 0.000 1.064 46 E CA -0.198 56.120 56.400 -0.137 0.000 0.886 46 E CB 0.899 30.515 29.700 -0.139 0.000 1.036 46 E HN 0.143 8.464 8.360 -0.065 0.000 0.413 47 A N 0.684 123.212 122.820 -0.487 0.000 2.536 47 A HA 0.311 4.385 4.320 -0.410 0.000 0.293 47 A C -2.698 174.116 177.584 -1.282 0.000 1.119 47 A CA -0.213 51.453 52.037 -0.618 0.000 0.654 47 A CB 3.457 22.262 19.000 -0.324 0.000 1.291 47 A HN 0.838 8.594 8.150 -0.657 0.000 0.439 48 A N -3.968 118.327 122.820 -0.875 0.000 2.604 48 A HA 0.506 4.103 4.320 -1.205 0.000 0.295 48 A C 0.385 177.783 177.584 -0.310 0.000 1.067 48 A CA -0.680 50.909 52.037 -0.746 0.000 0.683 48 A CB 1.777 20.463 19.000 -0.523 0.000 1.281 48 A HN -0.356 7.492 8.150 -0.504 0.000 0.407 49 C N -0.170 119.006 119.300 -0.206 0.000 2.449 49 C HA -0.186 4.279 4.460 0.008 0.000 0.283 49 C C 1.334 175.950 174.990 -0.624 0.000 1.453 49 C CA 2.169 61.026 59.018 -0.269 0.000 1.779 49 C CB -2.280 25.327 27.740 -0.222 0.000 1.779 49 C HN 0.867 9.036 8.230 -0.103 0.000 0.546 50 A N -2.273 120.106 122.820 -0.734 0.000 2.387 50 A HA 0.337 4.557 4.320 -0.486 -0.191 0.234 50 A C 0.478 177.906 177.584 -0.260 0.000 1.253 50 A CA 0.948 52.652 52.037 -0.555 0.000 0.894 50 A CB -0.417 18.254 19.000 -0.548 0.000 0.963 50 A HN 0.077 7.801 8.150 -0.611 0.060 0.508 51 S N -0.390 115.156 115.700 -0.256 0.000 2.436 51 S HA -0.121 4.242 4.470 -0.179 0.000 0.228 51 S C 0.654 175.162 174.600 -0.153 0.000 1.014 51 S CA 3.268 61.351 58.200 -0.195 0.000 0.950 51 S CB -0.091 62.980 63.200 -0.215 0.000 0.784 51 S HN 0.388 8.315 8.310 -0.290 0.209 0.504 52 C N -1.332 117.857 119.300 -0.186 0.000 2.426 52 C HA 0.499 5.053 4.460 -0.144 -0.181 0.436 52 C C 1.030 175.924 174.990 -0.160 0.000 1.380 52 C CA 0.953 59.838 59.018 -0.222 0.000 2.446 52 C CB 2.337 29.865 27.740 -0.352 0.000 2.794 52 C HN -0.475 7.617 8.230 -0.207 0.014 0.559 53 H N -1.255 117.877 119.070 0.102 0.000 2.547 53 H HA 0.114 4.778 4.556 0.180 0.000 0.274 53 H C -0.979 174.487 175.328 0.229 0.000 1.024 53 H CA 0.022 56.208 56.048 0.230 0.000 1.155 53 H CB -1.055 28.979 29.762 0.453 0.000 1.344 53 H HN -0.181 8.001 8.280 -0.164 0.000 0.598 54 T N -4.858 109.773 114.554 0.129 0.000 0.541 54 T HA -0.427 4.092 4.350 -0.007 -0.172 0.774 54 T C 1.573 176.338 174.700 0.109 0.000 0.992 54 T CA 1.112 63.258 62.100 0.078 0.000 4.077 54 T CB -0.409 68.520 68.868 0.102 0.000 2.303 54 T HN -0.807 7.344 8.240 0.026 0.104 0.398 55 N N -1.121 117.619 118.700 0.067 0.000 2.334 55 N HA -0.422 4.295 4.740 -0.038 0.000 0.187 55 N C -0.792 174.944 175.510 0.377 0.000 1.016 55 N CA 2.400 55.513 53.050 0.105 0.000 0.879 55 N CB 0.099 38.627 38.487 0.068 0.000 0.965 55 N HN 0.386 8.788 8.380 0.037 0.000 0.438 56 N N -4.242 114.661 118.700 0.338 0.000 2.352 56 N HA 0.339 5.284 4.740 0.342 0.000 0.291 56 N C -1.951 173.722 175.510 0.271 0.000 1.040 56 N CA -3.492 49.736 53.050 0.295 0.000 0.864 56 N CB 2.425 41.004 38.487 0.153 0.000 1.440 56 N HN -0.960 7.530 8.380 0.238 0.032 0.483 57 P HA 0.144 4.854 4.420 0.282 -0.120 0.217 57 P C 0.406 177.728 177.300 0.036 0.000 1.154 57 P CA 2.191 65.354 63.100 0.106 0.000 0.841 57 P CB 0.858 32.459 31.700 -0.165 0.000 0.788 58 A N -5.194 117.619 122.820 -0.012 0.000 2.131 58 A HA -0.182 4.109 4.320 -0.049 0.000 0.220 58 A C 0.464 178.060 177.584 0.019 0.000 1.158 58 A CA 1.436 53.462 52.037 -0.018 0.000 0.665 58 A CB -0.582 18.404 19.000 -0.024 0.000 0.795 58 A HN 0.311 8.443 8.150 -0.029 0.000 0.460 59 N N -2.286 116.448 118.700 0.056 0.000 2.405 59 N HA 0.062 4.828 4.740 0.042 0.000 0.269 59 N C -1.427 174.126 175.510 0.071 0.000 1.249 59 N CA -0.926 52.161 53.050 0.062 0.000 0.974 59 N CB 1.833 40.366 38.487 0.077 0.000 1.204 59 N HN -0.758 7.487 8.380 0.081 0.184 0.565 60 V N 0.109 120.058 119.914 0.059 0.000 2.470 60 V HA -0.079 4.077 4.120 0.060 0.000 0.276 60 V C 0.437 176.574 176.094 0.072 0.000 1.040 60 V CA -0.110 62.225 62.300 0.057 0.000 1.008 60 V CB -0.239 31.606 31.823 0.037 0.000 0.990 60 V HN 0.281 8.500 8.190 0.049 0.000 0.477 61 G N 7.928 116.784 108.800 0.093 0.000 2.508 61 G HA2 0.338 4.407 3.960 0.130 0.000 0.278 61 G HA3 0.338 4.374 3.960 0.091 -0.022 0.278 61 G C -1.942 172.979 174.900 0.035 0.000 1.389 61 G CA -0.573 44.580 45.100 0.089 0.000 1.050 61 G HN 0.870 9.143 8.290 0.102 0.078 0.522 62 K N -1.024 119.376 120.400 -0.001 0.000 2.582 62 K HA 0.117 4.433 4.320 -0.007 0.000 0.259 62 K C -2.331 174.240 176.600 -0.048 0.000 0.973 62 K CA 0.140 56.416 56.287 -0.018 0.000 0.880 62 K CB 2.451 34.943 32.500 -0.014 0.000 1.310 62 K HN 0.601 8.721 8.250 -0.027 0.114 0.443 63 N N 5.771 124.446 118.700 -0.041 0.000 2.470 63 N HA 0.122 4.816 4.740 -0.078 0.000 0.268 63 N C 1.056 176.541 175.510 -0.043 0.000 1.136 63 N CA 0.090 53.109 53.050 -0.051 0.000 0.961 63 N CB 0.248 38.714 38.487 -0.035 0.000 1.067 63 N HN 0.370 8.735 8.380 -0.025 0.000 0.468 64 I N -0.068 120.471 120.570 -0.050 0.000 3.735 64 I HA 0.062 4.208 4.170 -0.039 0.000 0.310 64 I C -0.152 175.946 176.117 -0.031 0.000 1.270 64 I CA 1.639 62.913 61.300 -0.043 0.000 1.207 64 I CB -0.127 37.842 38.000 -0.053 0.000 1.013 64 I HN 0.284 8.457 8.210 -0.061 0.000 0.452 65 V N 2.441 122.339 119.914 -0.027 0.000 2.403 65 V HA -0.055 4.054 4.120 -0.018 0.000 0.239 65 V C 1.230 177.314 176.094 -0.016 0.000 1.041 65 V CA 3.318 65.606 62.300 -0.019 0.000 1.051 65 V CB -0.554 31.259 31.823 -0.016 0.000 0.704 65 V HN 0.027 8.105 8.190 -0.031 0.093 0.472 66 T N -5.025 109.519 114.554 -0.016 0.000 3.018 66 T HA 0.031 4.374 4.350 -0.011 0.000 0.246 66 T C 0.665 175.357 174.700 -0.013 0.000 1.026 66 T CA 0.477 62.570 62.100 -0.013 0.000 1.081 66 T CB 1.281 70.143 68.868 -0.010 0.000 0.970 66 T HN -0.183 8.046 8.240 -0.018 0.000 0.475 67 G N 3.219 112.009 108.800 -0.016 0.000 2.212 67 G HA2 -0.387 3.564 3.960 -0.015 0.000 0.255 67 G HA3 -0.387 3.721 3.960 -0.019 -0.159 0.255 67 G C -0.141 174.753 174.900 -0.010 0.000 1.062 67 G CA 0.241 45.332 45.100 -0.015 0.000 0.815 67 G HN -0.338 7.941 8.290 -0.019 0.000 0.497 68 K N -0.286 120.109 120.400 -0.008 0.000 2.074 68 K HA -0.057 4.261 4.320 -0.004 0.000 0.214 68 K C -0.313 176.286 176.600 -0.001 0.000 1.029 68 K CA 1.041 57.326 56.287 -0.004 0.000 0.966 68 K CB 1.086 33.584 32.500 -0.003 0.000 0.945 68 K HN -0.220 8.024 8.250 -0.010 0.000 0.453 69 E N -3.674 116.527 120.200 0.003 0.000 2.830 69 E HA 0.082 4.436 4.350 0.008 0.000 0.333 69 E C -2.104 174.506 176.600 0.017 0.000 0.974 69 E CA -0.502 55.903 56.400 0.009 0.000 0.819 69 E CB 1.314 31.020 29.700 0.009 0.000 1.293 69 E HN -0.211 8.151 8.360 0.002 0.000 0.419 70 I N 2.490 123.076 120.570 0.026 0.000 2.388 70 I HA 0.427 4.620 4.170 0.039 0.000 0.281 70 I C -1.861 174.292 176.117 0.059 0.000 1.046 70 I CA -2.960 58.368 61.300 0.047 0.000 1.187 70 I CB 0.421 38.458 38.000 0.060 0.000 1.351 70 I HN -0.091 8.040 8.210 0.025 0.094 0.472 71 P HA 0.048 4.487 4.420 0.032 0.000 0.271 71 P C -2.204 175.123 177.300 0.045 0.000 1.228 71 P CA -0.739 62.383 63.100 0.036 0.000 0.797 71 P CB -0.630 31.083 31.700 0.023 0.000 0.914 72 P HA -0.266 4.548 4.420 0.037 -0.373 0.261 72 P C -0.153 177.149 177.300 0.004 0.000 1.158 72 P CA 0.538 63.650 63.100 0.019 0.000 0.758 72 P CB 0.161 31.858 31.700 -0.004 0.000 0.763 73 L N 2.712 123.936 121.223 0.002 0.000 2.249 73 L HA 0.082 4.405 4.340 -0.028 0.000 0.207 73 L C -0.563 176.208 176.870 -0.166 0.000 1.090 73 L CA -0.417 54.393 54.840 -0.051 0.000 0.802 73 L CB 0.671 42.704 42.059 -0.044 0.000 0.947 73 L HN 0.229 8.475 8.230 0.026 0.000 0.453 74 A N 0.616 123.335 122.820 -0.168 0.000 2.500 74 A HA -0.186 3.937 4.320 -0.328 0.000 0.281 74 A C -1.053 176.359 177.584 -0.286 0.000 1.092 74 A CA -0.758 51.133 52.037 -0.242 0.000 0.909 74 A CB -1.158 17.746 19.000 -0.161 0.000 0.958 74 A HN -0.592 7.492 8.150 -0.109 0.000 0.535 75 P HA -0.176 4.013 4.420 -0.385 0.000 0.225 75 P C -0.376 176.712 177.300 -0.354 0.000 1.148 75 P CA 1.780 64.501 63.100 -0.631 0.000 0.779 75 P CB 0.101 30.657 31.700 -1.907 0.000 0.780 76 R N -3.728 116.601 120.500 -0.285 0.000 2.105 76 R HA -0.156 4.142 4.340 -0.070 0.000 0.214 76 R C 1.033 177.280 176.300 -0.090 0.000 1.091 76 R CA 1.918 57.941 56.100 -0.129 0.000 1.007 76 R CB -0.085 30.151 30.300 -0.107 0.000 0.912 76 R HN -0.331 7.696 8.270 -0.332 0.044 0.450 77 V N -2.744 117.105 119.914 -0.108 0.000 2.392 77 V HA -0.299 3.787 4.120 -0.056 0.000 0.249 77 V C 0.242 176.305 176.094 -0.052 0.000 1.059 77 V CA 2.915 65.172 62.300 -0.071 0.000 1.051 77 V CB 0.168 31.948 31.823 -0.072 0.000 0.658 77 V HN 0.032 8.059 8.190 -0.147 0.075 0.455 78 N N -0.751 117.910 118.700 -0.064 0.000 2.455 78 N HA 0.178 4.901 4.740 -0.027 0.000 0.280 78 N C 0.170 175.666 175.510 -0.022 0.000 1.055 78 N CA -0.655 52.372 53.050 -0.038 0.000 0.961 78 N CB 0.368 38.831 38.487 -0.040 0.000 1.121 78 N HN -0.310 8.010 8.380 -0.096 0.001 0.476 79 T N -2.910 111.640 114.554 -0.006 0.000 3.113 79 T HA -0.063 4.295 4.350 0.014 0.000 0.256 79 T C 0.198 174.910 174.700 0.021 0.000 1.131 79 T CA 1.517 63.623 62.100 0.009 0.000 1.074 79 T CB 0.107 68.980 68.868 0.008 0.000 0.944 79 T HN 0.280 8.517 8.240 -0.006 0.000 0.516 80 K N -0.420 119.990 120.400 0.016 0.000 2.965 80 K HA 0.152 4.492 4.320 0.032 0.000 0.216 80 K C -1.000 175.621 176.600 0.035 0.000 1.164 80 K CA -0.328 55.974 56.287 0.025 0.000 1.153 80 K CB -0.591 31.920 32.500 0.017 0.000 1.045 80 K HN -0.083 8.115 8.250 0.005 0.055 0.460 81 R N -1.414 119.117 120.500 0.051 0.000 2.795 81 R HA 0.185 4.579 4.340 0.090 0.000 0.268 81 R C -1.124 175.306 176.300 0.216 0.000 1.041 81 R CA -1.851 54.300 56.100 0.084 0.000 0.927 81 R CB 1.594 31.882 30.300 -0.021 0.000 1.235 81 R HN -0.644 7.587 8.270 0.053 0.071 0.463 82 F N -3.000 116.963 119.950 0.022 0.000 2.694 82 F HA -0.256 4.304 4.527 0.055 0.000 0.215 82 F C 0.084 175.909 175.800 0.042 0.000 1.032 82 F CA 0.631 58.657 58.000 0.045 0.000 0.871 82 F CB -1.324 37.707 39.000 0.052 0.000 0.776 82 F HN 0.542 9.121 8.300 0.465 0.000 0.850 83 T N -0.640 114.012 114.554 0.163 0.000 3.082 83 T HA -0.004 4.403 4.350 0.094 0.000 0.235 83 T C -0.593 174.136 174.700 0.048 0.000 0.991 83 T CA 0.352 62.506 62.100 0.091 0.000 1.220 83 T CB 0.809 69.722 68.868 0.074 0.000 0.909 83 T HN -0.236 8.100 8.240 0.160 0.000 0.424 84 D N 1.624 122.047 120.400 0.039 0.000 2.341 84 D HA 0.004 4.655 4.640 0.017 0.000 0.245 84 D C 0.141 176.439 176.300 -0.004 0.000 1.106 84 D CA 0.196 54.207 54.000 0.019 0.000 0.905 84 D CB 1.199 42.012 40.800 0.023 0.000 1.202 84 D HN -0.306 8.095 8.370 0.052 0.000 0.426 85 I N 2.803 123.370 120.570 -0.005 0.000 3.194 85 I HA -0.018 4.130 4.170 -0.036 0.000 0.271 85 I C 0.863 176.985 176.117 0.007 0.000 1.150 85 I CA 1.542 62.834 61.300 -0.013 0.000 1.440 85 I CB 1.591 39.581 38.000 -0.016 0.000 1.276 85 I HN -0.033 8.178 8.210 0.002 0.000 0.457 86 D N 0.255 120.660 120.400 0.008 0.000 2.156 86 D HA -0.359 4.286 4.640 0.009 0.000 0.190 86 D C 2.205 178.521 176.300 0.028 0.000 0.998 86 D CA 3.332 57.341 54.000 0.014 0.000 0.842 86 D CB -0.069 40.738 40.800 0.011 0.000 0.974 86 D HN -0.253 8.234 8.370 0.005 -0.113 0.447 87 K N -1.197 119.219 120.400 0.027 0.000 1.987 87 K HA -0.357 3.984 4.320 0.036 0.000 0.216 87 K C 2.189 178.822 176.600 0.055 0.000 1.051 87 K CA 3.141 59.449 56.287 0.035 0.000 0.942 87 K CB -0.254 32.263 32.500 0.028 0.000 0.722 87 K HN -0.729 7.758 8.250 0.021 -0.225 0.444 88 V N -1.565 118.379 119.914 0.049 0.000 2.428 88 V HA -0.373 3.784 4.120 0.062 0.000 0.255 88 V C 1.728 177.927 176.094 0.175 0.000 1.080 88 V CA 2.802 65.148 62.300 0.077 0.000 1.083 88 V CB 0.033 31.858 31.823 0.002 0.000 0.665 88 V HN -0.292 7.916 8.190 0.031 0.000 0.461 89 E N -2.215 118.060 120.200 0.125 0.000 2.594 89 E HA -0.146 4.337 4.350 0.221 0.000 0.300 89 E C -1.130 175.548 176.600 0.129 0.000 1.568 89 E CA 0.354 56.836 56.400 0.137 0.000 1.811 89 E CB -1.297 28.433 29.700 0.050 0.000 1.458 89 E HN -0.094 8.061 8.360 0.075 0.250 0.470 90 D N -0.360 120.145 120.400 0.175 0.000 1.083 90 D HA -0.051 4.673 4.640 0.141 0.000 0.827 90 D C 0.326 176.724 176.300 0.162 0.000 0.597 90 D CA 1.799 55.883 54.000 0.142 0.000 1.220 90 D CB 0.742 41.594 40.800 0.086 0.000 1.950 90 D HN -0.049 8.374 8.370 0.230 0.085 0.370 91 E N 0.871 121.149 120.200 0.131 0.000 2.273 91 E HA -0.292 4.103 4.350 0.076 0.000 0.198 91 E C 2.392 179.084 176.600 0.153 0.000 1.002 91 E CA 3.099 59.552 56.400 0.089 0.000 0.828 91 E CB -0.016 29.693 29.700 0.014 0.000 0.747 91 E HN -0.520 7.906 8.360 0.110 0.000 0.491 92 F N -1.723 118.318 119.950 0.152 0.000 2.335 92 F HA -0.083 4.581 4.527 0.229 0.000 0.296 92 F C 1.545 177.431 175.800 0.143 0.000 1.091 92 F CA 2.092 60.198 58.000 0.176 0.000 1.399 92 F CB -0.011 39.087 39.000 0.165 0.000 1.067 92 F HN -0.676 7.805 8.300 0.375 0.044 0.520 93 T N 1.714 116.466 114.554 0.330 0.000 2.937 93 T HA -0.143 4.319 4.350 0.186 0.000 0.260 93 T C 1.527 176.325 174.700 0.163 0.000 1.051 93 T CA 3.318 65.540 62.100 0.204 0.000 1.141 93 T CB 0.232 69.192 68.868 0.153 0.000 0.879 93 T HN -0.086 8.209 8.240 0.306 0.129 0.459 94 K N 0.157 120.655 120.400 0.164 0.000 2.148 94 K HA -0.250 4.131 4.320 0.102 0.000 0.204 94 K C 1.365 178.069 176.600 0.173 0.000 1.050 94 K CA 2.481 58.846 56.287 0.130 0.000 0.942 94 K CB -0.241 32.316 32.500 0.096 0.000 0.724 94 K HN 0.217 8.465 8.250 0.173 0.105 0.446 95 H N -0.242 118.878 119.070 0.083 0.000 2.270 95 H HA -0.110 4.479 4.556 0.055 0.000 0.299 95 H C 2.486 177.853 175.328 0.065 0.000 1.077 95 H CA 2.417 58.509 56.048 0.073 0.000 1.294 95 H CB 0.191 29.998 29.762 0.075 0.000 1.371 95 H HN -0.689 7.748 8.280 0.294 0.020 0.491 96 c N -1.885 116.768 118.600 0.088 0.000 2.409 96 c HA -0.240 4.241 4.570 -0.149 0.000 0.284 96 c C 1.921 176.012 174.090 0.002 0.000 1.354 96 c CA 3.616 59.927 56.329 -0.030 0.000 1.787 96 c CB -2.259 40.252 42.510 0.002 0.000 1.900 96 c HN -0.356 7.985 8.230 0.184 0.000 0.520 97 N N -1.869 116.866 118.700 0.058 0.000 2.463 97 N HA -0.032 4.791 4.740 0.024 -0.068 0.181 97 N C 0.326 175.869 175.510 0.055 0.000 1.078 97 N CA 2.747 55.826 53.050 0.047 0.000 0.902 97 N CB 0.342 38.863 38.487 0.057 0.000 0.970 97 N HN -0.354 7.932 8.380 0.100 0.154 0.451 98 D N -0.922 119.531 120.400 0.088 0.000 2.469 98 D HA 0.161 4.844 4.640 0.071 0.000 0.215 98 D C 0.225 176.587 176.300 0.104 0.000 1.154 98 D CA 0.147 54.207 54.000 0.100 0.000 0.832 98 D CB 1.137 42.016 40.800 0.131 0.000 1.008 98 D HN 0.364 8.592 8.370 0.118 0.212 0.506 99 I N -2.426 118.176 120.570 0.054 0.000 3.739 99 I HA 0.070 4.296 4.170 0.094 0.000 0.272 99 I C 0.250 176.363 176.117 -0.008 0.000 1.167 99 I CA -0.007 61.308 61.300 0.025 0.000 1.386 99 I CB 1.440 39.372 38.000 -0.114 0.000 1.490 99 I HN -0.466 7.573 8.210 0.022 0.185 0.452 100 L N -4.709 116.449 121.223 -0.108 0.000 2.408 100 L HA 0.088 4.326 4.340 -0.169 0.000 0.215 100 L C 0.609 177.450 176.870 -0.048 0.000 1.081 100 L CA 0.393 55.142 54.840 -0.152 0.000 0.840 100 L CB 1.610 43.517 42.059 -0.254 0.000 1.002 100 L HN -0.071 7.969 8.230 -0.105 0.128 0.468 101 G N -4.559 104.229 108.800 -0.020 0.000 2.154 101 G HA2 -0.311 3.652 3.960 0.005 0.000 0.186 101 G HA3 -0.311 3.799 3.960 0.016 -0.140 0.186 101 G C -1.157 173.743 174.900 -0.000 0.000 1.000 101 G CA -0.140 44.962 45.100 0.003 0.000 0.664 101 G HN -0.235 8.043 8.290 -0.019 0.000 0.513 102 A N -1.857 120.958 122.820 -0.008 0.000 2.483 102 A HA 0.209 4.768 4.320 0.009 -0.233 0.306 102 A C -2.844 174.741 177.584 0.001 0.000 1.137 102 A CA -0.541 51.494 52.037 -0.002 0.000 0.626 102 A CB 2.144 21.138 19.000 -0.011 0.000 1.352 102 A HN -0.340 7.797 8.150 -0.021 0.000 0.508 103 D N -0.669 119.734 120.400 0.006 0.000 2.277 103 D HA 0.024 4.684 4.640 0.034 0.000 0.249 103 D C 0.440 176.735 176.300 -0.008 0.000 1.134 103 D CA -0.552 53.458 54.000 0.015 0.000 0.863 103 D CB 0.175 40.989 40.800 0.022 0.000 1.143 103 D HN -0.046 8.326 8.370 0.003 0.000 0.458 104 c N 4.604 123.199 118.600 -0.008 0.000 2.745 104 c HA -0.091 4.457 4.570 -0.036 0.000 0.387 104 c C -0.498 173.553 174.090 -0.065 0.000 1.312 104 c CA -0.410 55.900 56.329 -0.032 0.000 2.204 104 c CB 0.308 42.814 42.510 -0.006 0.000 2.686 104 c HN 0.133 8.373 8.230 0.016 0.000 0.705 105 S N 2.273 117.905 115.700 -0.114 0.000 2.572 105 S HA 0.018 4.428 4.470 -0.101 0.000 0.279 105 S C -0.018 174.485 174.600 -0.162 0.000 1.341 105 S CA -0.355 57.760 58.200 -0.141 0.000 1.043 105 S CB -0.091 62.998 63.200 -0.185 0.000 0.887 105 S HN 0.011 8.245 8.310 -0.128 0.000 0.516 106 P HA -0.122 4.329 4.420 0.051 0.000 0.223 106 P C 0.729 177.916 177.300 -0.188 0.000 1.151 106 P CA 2.005 65.066 63.100 -0.064 0.000 0.787 106 P CB 0.344 32.016 31.700 -0.046 0.000 0.788 107 S N -4.506 110.984 115.700 -0.351 0.000 2.558 107 S HA -0.001 4.054 4.470 -0.690 0.000 0.217 107 S C 0.637 174.989 174.600 -0.413 0.000 0.975 107 S CA 0.982 58.828 58.200 -0.589 0.000 0.912 107 S CB -0.239 62.465 63.200 -0.826 0.000 0.776 107 S HN 0.014 8.106 8.310 -0.314 0.029 0.526 108 E N -0.523 119.438 120.200 -0.399 0.000 2.447 108 E HA 0.058 4.053 4.350 -0.592 0.000 0.195 108 E C 0.946 177.310 176.600 -0.393 0.000 1.028 108 E CA 1.137 57.203 56.400 -0.556 0.000 0.876 108 E CB 0.389 29.632 29.700 -0.762 0.000 0.885 108 E HN -0.376 7.579 8.360 -0.346 0.198 0.500 109 K N 1.234 121.412 120.400 -0.370 0.000 2.063 109 K HA -0.195 3.863 4.320 -0.438 0.000 0.204 109 K C 1.131 177.473 176.600 -0.429 0.000 1.039 109 K CA 2.905 58.862 56.287 -0.550 0.000 0.957 109 K CB -0.142 31.761 32.500 -0.996 0.000 0.764 109 K HN -0.569 7.330 8.250 -0.345 0.144 0.447 110 A N -2.639 119.978 122.820 -0.339 0.000 2.084 110 A HA -0.395 3.860 4.320 -0.109 0.000 0.221 110 A C 1.478 179.082 177.584 0.033 0.000 1.161 110 A CA 3.383 55.377 52.037 -0.072 0.000 0.653 110 A CB -0.698 18.382 19.000 0.133 0.000 0.802 110 A HN -0.345 7.627 8.150 -0.297 0.000 0.457 111 N N -2.534 116.180 118.700 0.023 0.000 2.109 111 N HA -0.298 4.531 4.740 0.148 0.000 0.188 111 N C 1.239 176.865 175.510 0.194 0.000 1.034 111 N CA 3.644 56.760 53.050 0.111 0.000 0.846 111 N CB 0.166 38.676 38.487 0.038 0.000 1.010 111 N HN -0.454 7.847 8.380 -0.076 0.034 0.425 112 F N 1.096 121.068 119.950 0.037 0.000 2.095 112 F HA -0.304 4.312 4.527 0.148 0.000 0.298 112 F C 1.814 177.680 175.800 0.109 0.000 1.104 112 F CA 3.022 61.089 58.000 0.111 0.000 1.232 112 F CB 0.190 39.281 39.000 0.152 0.000 0.987 112 F HN -0.793 7.651 8.300 0.240 0.000 0.475 113 I N -1.475 119.151 120.570 0.094 0.000 2.264 113 I HA -0.663 3.583 4.170 0.126 0.000 0.248 113 I C 1.590 177.727 176.117 0.033 0.000 1.111 113 I CA 4.487 65.841 61.300 0.090 0.000 1.382 113 I CB -0.482 37.589 38.000 0.118 0.000 1.060 113 I HN 0.522 8.795 8.210 0.105 0.000 0.418 114 A N 0.606 123.454 122.820 0.048 0.000 1.825 114 A HA -0.311 4.026 4.320 0.029 0.000 0.214 114 A C 2.222 179.794 177.584 -0.020 0.000 1.206 114 A CA 2.997 55.054 52.037 0.032 0.000 0.609 114 A CB -0.981 18.056 19.000 0.062 0.000 0.851 114 A HN -0.629 7.453 8.150 0.075 0.113 0.445 115 Y N -0.234 120.008 120.300 -0.097 0.000 2.241 115 Y HA -0.392 4.107 4.550 -0.086 0.000 0.286 115 Y C 2.017 177.766 175.900 -0.252 0.000 1.166 115 Y CA 4.010 62.028 58.100 -0.138 0.000 1.203 115 Y CB 0.021 38.417 38.460 -0.107 0.000 0.977 115 Y HN -0.450 7.953 8.280 0.204 0.000 0.529 116 L N -3.696 117.392 121.223 -0.223 0.000 2.109 116 L HA -0.269 3.844 4.340 -0.378 0.000 0.207 116 L C 1.106 177.843 176.870 -0.221 0.000 1.086 116 L CA 2.310 56.926 54.840 -0.373 0.000 0.760 116 L CB 0.442 42.108 42.059 -0.654 0.000 0.910 116 L HN 0.342 8.217 8.230 -0.256 0.201 0.437 117 L N -9.952 111.194 121.223 -0.129 0.000 2.783 117 L HA 0.227 4.514 4.340 -0.088 0.000 0.236 117 L C -0.315 176.506 176.870 -0.082 0.000 1.225 117 L CA 0.489 55.286 54.840 -0.071 0.000 1.026 117 L CB -1.016 41.052 42.059 0.016 0.000 1.314 117 L HN -0.225 7.733 8.230 -0.098 0.213 0.489 118 T N -0.217 114.262 114.554 -0.126 0.000 3.361 118 T HA 0.065 4.342 4.350 -0.122 0.000 0.241 118 T C -0.144 174.468 174.700 -0.146 0.000 0.998 118 T CA 1.082 63.087 62.100 -0.159 0.000 1.215 118 T CB 2.262 70.969 68.868 -0.270 0.000 1.196 118 T HN -0.484 7.490 8.240 -0.139 0.182 0.376 119 E N 3.435 123.544 120.200 -0.153 0.000 2.299 119 E HA -0.045 4.251 4.350 -0.090 0.000 0.272 119 E C -0.409 176.152 176.600 -0.065 0.000 1.043 119 E CA 1.039 57.388 56.400 -0.084 0.000 0.895 119 E CB 0.376 30.075 29.700 -0.001 0.000 1.011 119 E HN -0.218 8.037 8.360 -0.174 0.000 0.432 120 T N -0.388 114.135 114.554 -0.051 0.000 3.633 120 T HA 0.100 4.419 4.350 -0.051 0.000 0.278 120 T C -1.157 173.527 174.700 -0.026 0.000 0.991 120 T CA -1.191 60.883 62.100 -0.045 0.000 1.036 120 T CB 0.086 68.924 68.868 -0.050 0.000 1.148 120 T HN -0.036 8.176 8.240 -0.046 0.000 0.501 121 K N 2.085 122.477 120.400 -0.014 0.000 2.616 121 K HA 0.314 4.631 4.320 -0.006 0.000 0.241 121 K C -2.091 174.514 176.600 0.009 0.000 0.961 121 K CA -1.961 54.324 56.287 -0.003 0.000 0.942 121 K CB 0.362 32.862 32.500 -0.001 0.000 1.153 121 K HN -0.452 7.792 8.250 -0.010 0.000 0.452 122 P HA 0.209 4.644 4.420 0.024 0.000 0.276 122 P C -1.100 176.212 177.300 0.020 0.000 1.261 122 P CA -0.347 62.763 63.100 0.017 0.000 0.800 122 P CB 0.810 32.517 31.700 0.012 0.000 1.066 123 T N -0.786 113.783 114.554 0.026 0.000 2.643 123 T HA -0.090 4.274 4.350 0.023 0.000 0.256 123 T C 0.416 175.126 174.700 0.018 0.000 1.061 123 T CA 1.641 63.755 62.100 0.024 0.000 1.163 123 T CB -0.082 68.804 68.868 0.029 0.000 0.865 123 T HN 0.035 8.293 8.240 0.031 0.000 0.407 124 K N 0.000 120.410 120.400 0.017 0.000 2.780 124 K HA 0.000 4.327 4.320 0.011 0.000 0.191 124 K CA 0.000 56.295 56.287 0.013 0.000 0.838 124 K CB 0.000 32.508 32.500 0.013 0.000 1.064 124 K HN 0.000 8.262 8.250 0.021 0.000 0.543