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 1vvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKcQSPPSIS NGRHNGYEDF YTDGSVVTYS cNSGYSLIGN SGVLcSGGEW DATA SEQUENCE SDPPTcQIVK cPHPTISNGY LSSGFKRSYS YNDNVDFKcK YGYKLSGSSS DATA SEQUENCE STcSPGNTWK PELPKcVR 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 V HA 0.000 4.130 4.120 0.017 0.000 0.244 1 V C 0.000 176.111 176.094 0.029 0.000 1.182 1 V CA 0.000 62.309 62.300 0.015 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 2 K N 3.754 124.172 120.400 0.031 0.000 2.439 2 K HA 0.377 4.739 4.320 0.070 0.000 0.260 2 K C -1.778 174.805 176.600 -0.029 0.000 1.032 2 K CA -0.439 55.882 56.287 0.057 0.000 0.882 2 K CB 3.479 36.085 32.500 0.177 0.000 1.420 2 K HN -0.029 8.232 8.250 0.018 0.000 0.455 3 c N 0.677 119.256 118.600 -0.036 0.000 2.814 3 c HA 0.210 4.734 4.570 -0.075 0.000 0.269 3 c C -1.047 173.079 174.090 0.059 0.000 1.090 3 c CA -1.216 55.072 56.329 -0.068 0.000 1.492 3 c CB -0.961 41.368 42.510 -0.302 0.000 1.825 3 c HN 0.503 8.834 8.230 0.046 -0.074 0.442 4 Q N 3.801 123.537 119.800 -0.107 0.000 2.584 4 Q HA 0.121 4.234 4.340 -0.647 -0.162 0.218 4 Q C 0.540 176.650 176.000 0.183 0.000 1.079 4 Q CA 0.016 55.652 55.803 -0.279 0.000 1.008 4 Q CB 0.855 29.356 28.738 -0.394 0.000 1.267 4 Q HN 0.252 8.454 8.270 -0.113 0.000 0.586 5 S N 0.786 116.552 115.700 0.110 0.000 2.571 5 S HA -0.224 4.482 4.470 0.393 0.000 0.298 5 S C -1.145 173.403 174.600 -0.087 0.000 1.280 5 S CA 0.374 58.704 58.200 0.216 0.000 1.052 5 S CB 0.065 63.426 63.200 0.269 0.000 0.799 5 S HN -0.141 8.095 8.310 -0.023 0.060 0.501 6 P HA 0.176 3.948 4.420 -1.080 0.000 0.272 6 P C -2.677 173.862 177.300 -1.268 0.000 1.230 6 P CA -1.436 60.967 63.100 -1.162 0.000 0.788 6 P CB -0.395 30.472 31.700 -1.387 0.000 0.949 7 P HA 0.069 4.231 4.420 -0.430 0.000 0.277 7 P C -1.009 175.922 177.300 -0.615 0.000 1.271 7 P CA -0.785 61.996 63.100 -0.531 0.000 0.795 7 P CB 0.734 32.271 31.700 -0.272 0.000 1.101 8 S N -1.251 114.238 115.700 -0.351 0.000 2.626 8 S HA -0.111 4.151 4.470 -0.347 0.000 0.257 8 S C 0.128 174.503 174.600 -0.375 0.000 1.288 8 S CA 0.386 58.389 58.200 -0.327 0.000 0.980 8 S CB 0.924 64.017 63.200 -0.179 0.000 0.975 8 S HN -0.152 8.014 8.310 -0.241 0.000 0.577 9 I N -6.810 113.561 120.570 -0.332 0.000 3.524 9 I HA 0.353 4.435 4.170 -0.147 0.000 0.312 9 I C 0.228 176.260 176.117 -0.141 0.000 1.203 9 I CA -1.820 59.357 61.300 -0.206 0.000 0.974 9 I CB 2.179 40.069 38.000 -0.182 0.000 1.352 9 I HN 0.160 8.184 8.210 -0.311 0.000 0.475 10 S N 3.004 118.656 115.700 -0.080 0.000 3.364 10 S HA -0.349 4.075 4.470 -0.077 0.000 0.398 10 S C 0.343 174.848 174.600 -0.158 0.000 1.011 10 S CA 2.347 60.497 58.200 -0.083 0.000 1.756 10 S CB -1.285 61.897 63.200 -0.030 0.000 1.100 10 S HN 0.494 8.782 8.310 -0.037 0.000 0.613 11 N N -0.257 118.328 118.700 -0.192 0.000 2.666 11 N HA -0.367 4.230 4.740 -0.238 0.000 0.248 11 N C -1.329 174.001 175.510 -0.300 0.000 1.118 11 N CA 1.593 54.471 53.050 -0.288 0.000 0.722 11 N CB -0.312 37.901 38.487 -0.456 0.000 1.050 11 N HN 0.020 8.308 8.380 -0.153 0.000 0.550 12 G N -5.859 102.809 108.800 -0.220 0.000 2.537 12 G HA2 0.569 4.397 3.960 -0.188 0.000 0.308 12 G HA3 0.569 4.478 3.960 -0.143 -0.034 0.308 12 G C -1.998 172.776 174.900 -0.210 0.000 1.237 12 G CA -0.790 44.197 45.100 -0.187 0.000 0.968 12 G HN -0.245 7.739 8.290 -0.198 0.187 0.481 13 R N 0.918 121.308 120.500 -0.184 0.000 2.893 13 R HA 0.405 4.629 4.340 -0.193 0.000 0.223 13 R C -1.800 174.377 176.300 -0.204 0.000 1.433 13 R CA -2.128 53.853 56.100 -0.199 0.000 1.063 13 R CB 3.949 34.142 30.300 -0.179 0.000 1.758 13 R HN 0.528 8.567 8.270 -0.143 0.145 0.524 14 H N -2.114 116.780 119.070 -0.292 0.000 3.149 14 H HA 0.219 4.739 4.556 -0.059 0.000 0.334 14 H C -2.110 173.156 175.328 -0.104 0.000 1.000 14 H CA -0.723 55.203 56.048 -0.202 0.000 1.415 14 H CB 1.319 30.817 29.762 -0.439 0.000 1.819 14 H HN 0.154 8.213 8.280 -0.367 0.000 0.486 15 N N 6.058 124.671 118.700 -0.145 0.000 2.664 15 N HA 0.190 4.791 4.740 -0.232 0.000 0.268 15 N C -1.385 174.068 175.510 -0.095 0.000 1.222 15 N CA 0.777 53.710 53.050 -0.194 0.000 0.805 15 N CB 1.839 40.168 38.487 -0.262 0.000 1.399 15 N HN -0.281 8.089 8.380 -0.018 0.000 0.547 16 G N 3.128 111.958 108.800 0.049 0.000 2.615 16 G HA2 -0.037 3.952 3.960 0.048 0.000 0.213 16 G HA3 -0.037 4.125 3.960 0.338 0.000 0.213 16 G C -0.463 174.451 174.900 0.023 0.000 1.215 16 G CA 1.057 46.230 45.100 0.122 0.000 0.843 16 G HN 0.559 8.934 8.290 0.141 0.000 0.571 17 Y N -1.488 118.888 120.300 0.127 0.000 3.630 17 Y HA 0.015 4.586 4.550 0.035 0.000 0.191 17 Y C -2.031 173.872 175.900 0.006 0.000 0.544 17 Y CA -0.118 58.016 58.100 0.057 0.000 1.109 17 Y CB -1.171 37.333 38.460 0.074 0.000 1.199 17 Y HN -0.191 8.229 8.280 0.233 0.000 0.638 18 E N -1.803 118.460 120.200 0.104 0.000 2.388 18 E HA 0.147 4.524 4.350 0.046 0.000 0.269 18 E C -1.798 174.779 176.600 -0.038 0.000 1.172 18 E CA -0.775 55.615 56.400 -0.018 0.000 0.887 18 E CB 1.503 31.090 29.700 -0.188 0.000 1.544 18 E HN -0.623 7.791 8.360 0.089 0.000 0.451 19 D N -1.691 118.722 120.400 0.021 0.000 2.482 19 D HA 0.175 4.856 4.640 0.070 0.000 0.251 19 D C -0.750 175.598 176.300 0.081 0.000 1.073 19 D CA 0.249 54.316 54.000 0.111 0.000 0.892 19 D CB 1.290 42.242 40.800 0.253 0.000 1.202 19 D HN 0.173 8.573 8.370 0.050 0.000 0.496 20 F N -1.994 117.892 119.950 -0.106 0.000 2.469 20 F HA 0.009 4.665 4.527 0.065 -0.090 0.332 20 F C -0.416 175.315 175.800 -0.115 0.000 1.103 20 F CA -0.015 57.965 58.000 -0.034 0.000 0.979 20 F CB 2.648 41.640 39.000 -0.013 0.000 1.137 20 F HN -0.561 7.899 8.300 0.266 0.000 0.463 21 Y N 3.016 123.438 120.300 0.203 0.000 2.499 21 Y HA 0.153 4.800 4.550 0.161 0.000 0.253 21 Y C 0.304 176.198 175.900 -0.009 0.000 1.105 21 Y CA -0.269 57.905 58.100 0.124 0.000 1.240 21 Y CB 2.202 40.765 38.460 0.172 0.000 1.289 21 Y HN 1.124 9.390 8.280 0.212 0.141 0.534 22 T N -1.755 112.896 114.554 0.162 0.000 13.512 22 T HA -0.560 3.790 4.350 0.060 0.036 0.419 22 T C -0.620 174.034 174.700 -0.076 0.000 1.441 22 T CA 3.105 65.240 62.100 0.059 0.000 2.352 22 T CB -1.166 67.761 68.868 0.099 0.000 2.794 22 T HN -0.460 7.927 8.240 0.195 -0.030 0.542 23 D N 2.380 122.741 120.400 -0.065 0.000 2.583 23 D HA 0.106 4.718 4.640 -0.252 -0.123 0.248 23 D C 1.237 177.471 176.300 -0.111 0.000 1.209 23 D CA -0.419 53.495 54.000 -0.143 0.000 0.848 23 D CB 2.460 43.202 40.800 -0.096 0.000 1.431 23 D HN -0.503 7.867 8.370 -0.000 0.000 0.436 24 G N 1.468 110.181 108.800 -0.145 0.000 2.168 24 G HA2 -0.411 3.488 3.960 -0.101 0.000 0.257 24 G HA3 -0.411 3.514 3.960 -0.059 0.000 0.257 24 G C -0.398 174.438 174.900 -0.106 0.000 0.997 24 G CA 0.882 45.922 45.100 -0.099 0.000 0.708 24 G HN 0.023 8.129 8.290 -0.184 0.073 0.520 25 S N -1.088 114.493 115.700 -0.199 0.000 2.738 25 S HA 0.187 4.594 4.470 -0.105 0.000 0.284 25 S C -1.609 172.796 174.600 -0.325 0.000 1.146 25 S CA -0.576 57.472 58.200 -0.254 0.000 0.997 25 S CB 2.687 65.700 63.200 -0.311 0.000 1.081 25 S HN -0.775 7.312 8.310 -0.280 0.055 0.553 26 V N -0.948 118.741 119.914 -0.375 0.000 3.178 26 V HA 0.316 4.560 4.120 0.050 -0.095 0.302 26 V C -2.176 173.829 176.094 -0.149 0.000 1.262 26 V CA -1.169 61.060 62.300 -0.119 0.000 1.030 26 V CB 4.287 36.065 31.823 -0.074 0.000 1.074 26 V HN 0.300 8.144 8.190 -0.578 0.000 0.438 27 V N 1.298 121.178 119.914 -0.057 0.000 2.612 27 V HA 0.219 4.367 4.120 0.046 0.000 0.301 27 V C -0.781 175.277 176.094 -0.061 0.000 1.059 27 V CA -2.253 60.016 62.300 -0.052 0.000 0.886 27 V CB 3.875 35.597 31.823 -0.168 0.000 1.007 27 V HN -0.319 7.772 8.190 -0.047 0.071 0.426 28 T N 10.379 124.951 114.554 0.031 0.000 2.775 28 T HA -0.033 4.299 4.350 -0.030 0.000 0.281 28 T C -0.561 174.230 174.700 0.151 0.000 0.908 28 T CA -0.358 61.760 62.100 0.029 0.000 1.123 28 T CB -1.050 67.833 68.868 0.026 0.000 0.879 28 T HN 0.403 8.683 8.240 0.066 0.000 0.547 29 Y N 7.704 127.968 120.300 -0.061 0.000 2.569 29 Y HA -0.088 4.513 4.550 -0.038 -0.073 0.332 29 Y C 0.308 176.169 175.900 -0.064 0.000 1.120 29 Y CA -1.165 56.899 58.100 -0.061 0.000 1.416 29 Y CB -1.066 37.347 38.460 -0.079 0.000 1.210 29 Y HN -0.492 7.820 8.280 0.053 0.000 0.528 30 S N 2.972 118.698 115.700 0.044 0.000 2.584 30 S HA 0.001 4.462 4.470 -0.015 0.000 0.270 30 S C -0.989 173.585 174.600 -0.043 0.000 1.346 30 S CA 0.216 58.401 58.200 -0.025 0.000 1.018 30 S CB 1.207 64.361 63.200 -0.077 0.000 0.899 30 S HN 0.097 8.396 8.310 0.017 0.021 0.542 31 c N 0.645 119.222 118.600 -0.039 0.000 2.779 31 c HA 0.056 4.572 4.570 -0.090 0.000 0.314 31 c C -0.612 173.453 174.090 -0.042 0.000 1.231 31 c CA -0.814 55.488 56.329 -0.044 0.000 1.652 31 c CB 3.396 45.917 42.510 0.020 0.000 2.198 31 c HN 0.215 8.427 8.230 -0.030 0.000 0.483 32 N N 1.550 120.179 118.700 -0.117 0.000 2.407 32 N HA -0.130 4.567 4.740 -0.072 0.000 0.250 32 N C -0.390 175.215 175.510 0.159 0.000 1.236 32 N CA 0.624 53.639 53.050 -0.058 0.000 0.879 32 N CB 0.800 39.089 38.487 -0.331 0.000 1.088 32 N HN 0.082 8.305 8.380 -0.262 0.000 0.450 33 S N 2.284 118.045 115.700 0.101 0.000 2.670 33 S HA -0.323 4.182 4.470 0.058 0.000 0.308 33 S C 0.791 175.472 174.600 0.134 0.000 1.232 33 S CA 2.662 60.915 58.200 0.089 0.000 1.126 33 S CB -0.130 63.097 63.200 0.044 0.000 0.897 33 S HN 0.378 8.716 8.310 0.047 0.000 0.508 34 G N 3.803 112.651 108.800 0.081 0.000 2.168 34 G HA2 -0.309 3.615 3.960 -0.059 0.000 0.197 34 G HA3 -0.309 3.610 3.960 -0.068 0.000 0.197 34 G C -1.605 173.195 174.900 -0.166 0.000 0.997 34 G CA -0.294 44.782 45.100 -0.040 0.000 0.658 34 G HN 0.212 8.541 8.290 0.065 0.000 0.513 35 Y N -1.286 118.990 120.300 -0.039 0.000 2.377 35 Y HA 0.464 5.140 4.550 -0.034 -0.146 0.339 35 Y C -1.057 174.809 175.900 -0.057 0.000 1.011 35 Y CA -0.999 57.077 58.100 -0.041 0.000 1.093 35 Y CB 2.395 40.831 38.460 -0.040 0.000 1.201 35 Y HN -0.196 8.182 8.280 0.237 0.045 0.455 36 S N 1.859 117.590 115.700 0.051 0.000 2.562 36 S HA 0.125 4.543 4.470 -0.087 0.000 0.275 36 S C -1.474 173.094 174.600 -0.054 0.000 1.281 36 S CA -0.913 57.264 58.200 -0.039 0.000 1.045 36 S CB 1.578 64.770 63.200 -0.013 0.000 0.962 36 S HN 0.943 9.152 8.310 0.031 0.119 0.503 37 L N 7.235 128.353 121.223 -0.176 0.000 2.282 37 L HA 0.471 5.012 4.340 -0.040 -0.225 0.287 37 L C -0.686 176.077 176.870 -0.178 0.000 1.075 37 L CA -0.485 54.275 54.840 -0.133 0.000 0.839 37 L CB 0.659 42.635 42.059 -0.138 0.000 1.219 37 L HN 0.275 8.340 8.230 -0.276 0.000 0.434 38 I N 4.713 125.259 120.570 -0.040 0.000 2.440 38 I HA 0.201 4.430 4.170 0.098 0.000 0.294 38 I C -0.385 175.755 176.117 0.039 0.000 0.995 38 I CA -1.731 59.598 61.300 0.048 0.000 1.306 38 I CB -0.377 37.679 38.000 0.094 0.000 1.407 38 I HN 0.933 9.019 8.210 -0.000 0.123 0.501 39 G N 5.147 113.988 108.800 0.068 0.000 2.373 39 G HA2 -0.279 3.705 3.960 0.041 0.000 0.634 39 G HA3 -0.279 3.685 3.960 0.008 0.000 0.634 39 G C -1.376 173.536 174.900 0.021 0.000 1.267 39 G CA -0.726 44.394 45.100 0.033 0.000 1.008 39 G HN 0.032 8.404 8.290 0.135 0.000 0.497 40 N N 0.084 118.779 118.700 -0.007 0.000 2.492 40 N HA 0.025 4.772 4.740 0.013 0.000 0.260 40 N C 1.186 176.675 175.510 -0.035 0.000 1.215 40 N CA 0.229 53.272 53.050 -0.012 0.000 0.923 40 N CB 0.610 39.080 38.487 -0.029 0.000 1.092 40 N HN 0.075 8.444 8.380 -0.019 0.000 0.448 41 S N 2.218 117.907 115.700 -0.019 0.000 3.870 41 S HA -0.141 4.303 4.470 -0.044 0.000 0.198 41 S C -1.037 173.539 174.600 -0.040 0.000 1.336 41 S CA 0.607 58.789 58.200 -0.029 0.000 1.049 41 S CB -1.256 61.941 63.200 -0.005 0.000 1.412 41 S HN 0.418 8.730 8.310 0.002 0.000 0.448 42 G N -0.019 108.732 108.800 -0.082 0.000 2.158 42 G HA2 -0.150 3.913 3.960 -0.114 0.000 0.238 42 G HA3 -0.150 3.775 3.960 -0.058 0.000 0.238 42 G C -1.663 173.140 174.900 -0.163 0.000 1.723 42 G CA -0.006 45.032 45.100 -0.104 0.000 0.911 42 G HN -0.275 7.861 8.290 -0.103 0.092 0.741 43 V N 3.213 122.953 119.914 -0.290 0.000 3.843 43 V HA 0.080 4.217 4.120 -0.277 -0.183 0.289 43 V C -0.275 175.842 176.094 0.038 0.000 1.065 43 V CA -0.213 61.942 62.300 -0.241 0.000 1.079 43 V CB 1.090 32.610 31.823 -0.505 0.000 1.192 43 V HN 0.859 8.698 8.190 -0.372 0.128 0.464 44 L N -0.444 120.858 121.223 0.130 0.000 2.529 44 L HA 0.539 5.093 4.340 -0.053 -0.245 0.260 44 L C -1.459 175.317 176.870 -0.158 0.000 0.997 44 L CA -0.676 54.158 54.840 -0.011 0.000 0.885 44 L CB 1.827 43.860 42.059 -0.044 0.000 1.185 44 L HN -0.318 8.016 8.230 0.174 0.000 0.442 45 c N 8.622 126.845 118.600 -0.629 0.000 2.416 45 c HA 0.089 4.173 4.570 -0.812 0.000 0.355 45 c C -1.476 172.287 174.090 -0.546 0.000 1.211 45 c CA 0.373 56.074 56.329 -1.047 0.000 1.699 45 c CB -1.201 39.888 42.510 -2.368 0.000 2.310 45 c HN 0.237 7.953 8.230 -0.703 0.092 0.539 46 S N 7.307 122.806 115.700 -0.335 0.000 2.745 46 S HA 0.149 4.682 4.470 -0.203 -0.185 0.283 46 S C -0.453 174.053 174.600 -0.157 0.000 1.170 46 S CA -0.393 57.684 58.200 -0.205 0.000 1.119 46 S CB 0.463 63.580 63.200 -0.138 0.000 1.035 46 S HN 0.157 8.290 8.310 -0.295 0.000 0.483 47 G N 4.885 113.598 108.800 -0.146 0.000 2.135 47 G HA2 -0.184 3.731 3.960 -0.075 0.000 0.183 47 G HA3 -0.184 3.727 3.960 -0.081 0.000 0.183 47 G C -0.044 174.792 174.900 -0.106 0.000 1.004 47 G CA -0.271 44.770 45.100 -0.098 0.000 0.677 47 G HN 0.537 8.790 8.290 -0.160 -0.059 0.512 48 G N -0.787 107.917 108.800 -0.160 0.000 2.176 48 G HA2 -0.378 3.628 3.960 -0.185 0.000 0.252 48 G HA3 -0.378 3.531 3.960 -0.084 0.000 0.252 48 G C -0.652 174.166 174.900 -0.136 0.000 1.024 48 G CA 0.500 45.513 45.100 -0.145 0.000 0.755 48 G HN -0.335 7.830 8.290 -0.209 0.000 0.507 49 E N -1.789 118.298 120.200 -0.189 0.000 2.642 49 E HA 0.054 4.397 4.350 -0.012 0.000 0.284 49 E C -0.320 176.231 176.600 -0.082 0.000 1.039 49 E CA -1.712 54.639 56.400 -0.083 0.000 0.777 49 E CB 1.370 31.044 29.700 -0.043 0.000 1.473 49 E HN -0.316 7.867 8.360 -0.258 0.022 0.388 50 W N 4.400 125.683 121.300 -0.029 0.000 2.391 50 W HA -0.305 4.426 4.660 -0.068 -0.112 0.339 50 W C -0.163 176.325 176.519 -0.052 0.000 1.252 50 W CA 1.674 58.990 57.345 -0.047 0.000 1.304 50 W CB 0.569 30.015 29.460 -0.024 0.000 1.179 50 W HN 0.332 8.566 8.180 0.089 0.000 0.567 51 S N 1.589 117.388 115.700 0.166 0.000 2.588 51 S HA 0.047 4.564 4.470 0.079 0.000 0.275 51 S C -1.765 172.855 174.600 0.033 0.000 1.130 51 S CA -0.432 57.811 58.200 0.071 0.000 0.855 51 S CB 1.875 65.084 63.200 0.016 0.000 1.116 51 S HN -0.080 8.222 8.310 0.172 0.111 0.472 52 D N -0.637 119.769 120.400 0.009 0.000 2.990 52 D HA -0.158 4.475 4.640 -0.010 0.000 0.245 52 D C -2.521 173.738 176.300 -0.069 0.000 1.120 52 D CA 0.504 54.492 54.000 -0.020 0.000 0.838 52 D CB -0.277 40.509 40.800 -0.024 0.000 1.000 52 D HN 0.232 8.613 8.370 0.019 0.000 0.420 53 P HA 0.399 4.620 4.420 -0.332 0.000 0.297 53 P C -2.742 174.534 177.300 -0.041 0.000 1.319 53 P CA -1.457 61.576 63.100 -0.111 0.000 0.810 53 P CB -0.139 31.585 31.700 0.040 0.000 0.947 54 P HA 0.352 4.813 4.420 0.001 -0.041 0.279 54 P C -1.561 175.776 177.300 0.061 0.000 1.282 54 P CA -0.944 62.155 63.100 -0.001 0.000 0.788 54 P CB 2.129 33.811 31.700 -0.030 0.000 1.139 55 T N -3.024 111.559 114.554 0.048 0.000 2.885 55 T HA 0.270 4.657 4.350 0.061 0.000 0.285 55 T C -1.035 173.696 174.700 0.051 0.000 1.019 55 T CA -1.785 60.348 62.100 0.055 0.000 1.010 55 T CB 2.503 71.401 68.868 0.051 0.000 1.022 55 T HN 0.724 8.902 8.240 0.034 0.083 0.466 56 c N 5.355 123.983 118.600 0.048 0.000 2.288 56 c HA 0.624 5.481 4.570 0.082 -0.238 0.328 56 c C -0.146 174.080 174.090 0.226 0.000 1.071 56 c CA -0.941 55.433 56.329 0.074 0.000 1.594 56 c CB -1.240 41.252 42.510 -0.029 0.000 1.700 56 c HN 0.599 8.845 8.230 0.027 0.000 0.436 57 Q N 2.195 122.152 119.800 0.261 0.000 3.067 57 Q HA 0.438 5.110 4.340 0.555 0.000 0.200 57 Q C -1.625 174.457 176.000 0.136 0.000 1.068 57 Q CA -2.766 53.237 55.803 0.334 0.000 0.800 57 Q CB 2.287 31.110 28.738 0.141 0.000 2.832 57 Q HN 0.241 8.603 8.270 0.153 0.000 0.405 58 I N -2.186 118.360 120.570 -0.040 0.000 2.433 58 I HA 0.158 4.182 4.170 -0.243 0.000 0.292 58 I C -0.694 175.376 176.117 -0.079 0.000 1.001 58 I CA -0.831 60.362 61.300 -0.178 0.000 1.119 58 I CB 0.918 38.760 38.000 -0.263 0.000 1.289 58 I HN 0.158 8.375 8.210 0.012 0.000 0.438 59 V N 1.252 121.127 119.914 -0.064 0.000 2.759 59 V HA 0.296 4.457 4.120 -0.044 -0.068 0.342 59 V C -0.625 175.423 176.094 -0.076 0.000 1.228 59 V CA -2.217 60.060 62.300 -0.039 0.000 1.302 59 V CB 0.170 32.023 31.823 0.049 0.000 1.496 59 V HN 0.061 8.203 8.190 -0.079 0.000 0.628 60 K N 1.512 121.857 120.400 -0.091 0.000 2.343 60 K HA 0.085 4.536 4.320 -0.074 -0.175 0.250 60 K C -0.431 176.099 176.600 -0.117 0.000 1.087 60 K CA 0.996 57.230 56.287 -0.088 0.000 0.853 60 K CB 1.049 33.497 32.500 -0.086 0.000 1.133 60 K HN -0.314 7.823 8.250 -0.096 0.055 0.509 61 c N -4.844 113.709 118.600 -0.079 0.000 3.241 61 c HA 0.458 4.920 4.570 -0.249 -0.041 0.312 61 c C -1.845 172.230 174.090 -0.024 0.000 1.350 61 c CA -2.151 54.095 56.329 -0.138 0.000 1.415 61 c CB 1.307 43.717 42.510 -0.166 0.000 1.770 61 c HN 0.518 8.725 8.230 -0.039 0.000 0.466 62 P HA 0.018 4.459 4.420 0.035 0.000 0.212 62 P C -1.496 175.949 177.300 0.242 0.000 1.163 62 P CA 0.296 63.459 63.100 0.104 0.000 0.892 62 P CB 1.063 32.854 31.700 0.150 0.000 0.766 63 H N -5.027 114.339 119.070 0.493 0.000 3.083 63 H HA 0.093 4.965 4.556 0.527 0.000 0.334 63 H C -2.341 173.125 175.328 0.229 0.000 1.411 63 H CA -1.238 55.103 56.048 0.490 0.000 1.772 63 H CB 1.390 31.365 29.762 0.354 0.000 2.475 63 H HN -0.196 8.483 8.280 0.665 0.000 0.453 64 P HA 0.161 3.780 4.420 -1.334 0.000 0.230 64 P C -1.655 175.593 177.300 -0.087 0.000 1.791 64 P CA -0.195 62.224 63.100 -1.135 0.000 1.020 64 P CB -1.573 28.825 31.700 -2.169 0.000 1.977 65 T N 0.197 114.764 114.554 0.022 0.000 2.814 65 T HA 0.103 4.521 4.350 0.113 0.000 0.284 65 T C -0.762 173.916 174.700 -0.036 0.000 0.998 65 T CA -1.592 60.546 62.100 0.064 0.000 0.935 65 T CB 1.309 70.213 68.868 0.060 0.000 1.167 65 T HN -0.223 7.995 8.240 0.051 0.052 0.545 66 I N -3.317 117.228 120.570 -0.042 0.000 2.604 66 I HA 0.053 4.119 4.170 -0.173 0.000 0.306 66 I C -2.426 173.642 176.117 -0.081 0.000 1.912 66 I CA -0.734 60.478 61.300 -0.146 0.000 0.927 66 I CB 2.934 40.730 38.000 -0.340 0.000 1.473 66 I HN -0.327 7.886 8.210 0.005 0.000 0.634 67 S N 3.373 119.006 115.700 -0.112 0.000 2.457 67 S HA -0.052 4.368 4.470 -0.084 0.000 0.294 67 S C 0.535 175.079 174.600 -0.093 0.000 1.201 67 S CA 0.567 58.705 58.200 -0.103 0.000 1.112 67 S CB -0.007 63.114 63.200 -0.131 0.000 1.018 67 S HN 0.446 8.668 8.310 -0.146 0.000 0.511 68 N N 5.230 123.901 118.700 -0.050 0.000 2.701 68 N HA -0.345 4.414 4.740 0.031 0.000 0.252 68 N C -1.230 174.329 175.510 0.083 0.000 1.002 68 N CA 1.114 54.166 53.050 0.004 0.000 0.758 68 N CB -1.335 37.103 38.487 -0.081 0.000 0.937 68 N HN 0.353 8.706 8.380 -0.046 0.000 0.538 69 G N -4.924 103.949 108.800 0.123 0.000 5.253 69 G HA2 -0.036 4.216 3.960 0.126 0.000 0.238 69 G HA3 -0.036 3.930 3.960 0.010 0.000 0.238 69 G C -2.082 172.932 174.900 0.190 0.000 0.867 69 G CA -0.184 44.983 45.100 0.112 0.000 0.717 69 G HN -0.818 7.528 8.290 0.107 0.008 0.405 70 Y N -2.829 117.514 120.300 0.072 0.000 2.131 70 Y HA -0.250 4.457 4.550 0.262 0.000 0.372 70 Y C -1.559 174.439 175.900 0.164 0.000 1.225 70 Y CA -0.673 57.514 58.100 0.145 0.000 1.622 70 Y CB -0.151 38.276 38.460 -0.055 0.000 1.359 70 Y HN -1.016 7.642 8.280 0.629 0.000 0.765 71 L N -6.018 115.014 121.223 -0.320 0.000 2.313 71 L HA 0.661 4.773 4.340 -0.700 -0.192 0.268 71 L C -0.457 176.113 176.870 -0.500 0.000 1.010 71 L CA -2.270 52.175 54.840 -0.658 0.000 0.814 71 L CB 2.399 43.900 42.059 -0.930 0.000 1.304 71 L HN -0.045 8.191 8.230 0.009 0.000 0.441 72 S N -1.618 113.847 115.700 -0.392 0.000 3.093 72 S HA 0.198 4.628 4.470 -0.067 0.000 0.251 72 S C -0.629 173.909 174.600 -0.103 0.000 0.905 72 S CA -0.047 58.046 58.200 -0.178 0.000 1.124 72 S CB 0.334 63.408 63.200 -0.209 0.000 1.124 72 S HN 0.177 8.244 8.310 -0.406 0.000 0.574 73 S N 1.912 117.547 115.700 -0.108 0.000 2.826 73 S HA 0.248 4.692 4.470 -0.042 0.000 0.193 73 S C 0.322 174.932 174.600 0.016 0.000 0.838 73 S CA 0.420 58.588 58.200 -0.054 0.000 0.844 73 S CB 1.291 64.436 63.200 -0.092 0.000 0.816 73 S HN -0.374 7.837 8.310 -0.165 0.000 0.626 74 G N 1.715 110.538 108.800 0.037 0.000 4.160 74 G HA2 0.205 4.230 3.960 0.108 0.000 0.341 74 G HA3 0.205 4.221 3.960 0.093 0.000 0.341 74 G C -1.959 173.071 174.900 0.216 0.000 1.510 74 G CA -0.509 44.657 45.100 0.109 0.000 1.011 74 G HN 0.001 8.282 8.290 -0.015 0.000 0.491 75 F N 1.094 121.095 119.950 0.085 0.000 2.450 75 F HA 0.124 4.931 4.527 0.467 0.000 0.328 75 F C -2.111 173.769 175.800 0.134 0.000 1.068 75 F CA -1.752 56.383 58.000 0.225 0.000 1.007 75 F CB 2.202 41.269 39.000 0.112 0.000 1.251 75 F HN -0.427 8.073 8.300 0.334 0.000 0.492 76 K N 1.641 121.335 120.400 -1.176 0.000 2.597 76 K HA 0.121 4.293 4.320 -0.247 0.000 0.282 76 K C -0.520 175.438 176.600 -1.070 0.000 0.975 76 K CA -0.785 54.989 56.287 -0.856 0.000 0.867 76 K CB 3.769 35.856 32.500 -0.689 0.000 1.465 76 K HN -0.078 7.104 8.250 -1.779 0.000 0.417 77 R N 0.225 120.511 120.500 -0.357 0.000 2.170 77 R HA -0.289 4.227 4.340 0.293 0.000 0.242 77 R C -0.013 176.089 176.300 -0.329 0.000 1.145 77 R CA 2.964 59.011 56.100 -0.088 0.000 0.984 77 R CB -0.047 30.246 30.300 -0.011 0.000 0.869 77 R HN 0.335 8.500 8.270 -0.175 0.000 0.455 78 S N -7.075 108.264 115.700 -0.601 0.000 2.588 78 S HA 0.081 4.429 4.470 -0.203 0.000 0.275 78 S C -1.790 172.336 174.600 -0.791 0.000 1.130 78 S CA -0.694 57.225 58.200 -0.469 0.000 0.855 78 S CB 1.595 64.654 63.200 -0.234 0.000 1.116 78 S HN -0.760 7.118 8.310 -0.665 0.033 0.472 79 Y N 0.965 121.196 120.300 -0.116 0.000 3.159 79 Y HA 0.393 5.037 4.550 -0.065 -0.133 0.299 79 Y C -0.410 175.403 175.900 -0.144 0.000 1.666 79 Y CA -1.782 56.249 58.100 -0.115 0.000 1.049 79 Y CB 2.705 41.066 38.460 -0.164 0.000 1.413 79 Y HN 0.091 8.488 8.280 0.196 0.000 0.576 80 S N -0.320 115.399 115.700 0.032 0.000 4.151 80 S HA 0.272 4.797 4.470 -0.028 -0.072 0.220 80 S C -1.136 173.462 174.600 -0.004 0.000 1.151 80 S CA -0.355 57.846 58.200 0.001 0.000 1.347 80 S CB 0.876 64.103 63.200 0.044 0.000 1.781 80 S HN 0.145 8.485 8.310 0.051 0.000 0.681 81 Y N 2.371 122.619 120.300 -0.087 0.000 2.532 81 Y HA 0.163 4.769 4.550 -0.119 -0.128 0.283 81 Y C -1.590 174.268 175.900 -0.069 0.000 1.181 81 Y CA 0.402 58.450 58.100 -0.086 0.000 1.256 81 Y CB 0.575 39.007 38.460 -0.048 0.000 1.112 81 Y HN 0.232 8.667 8.280 0.260 0.000 0.521 82 N N -1.390 117.227 118.700 -0.139 0.000 2.505 82 N HA -0.029 4.520 4.740 -0.318 0.000 0.240 82 N C -1.790 173.720 175.510 -0.001 0.000 1.677 82 N CA 0.165 53.117 53.050 -0.164 0.000 1.492 82 N CB 0.129 38.614 38.487 -0.002 0.000 0.839 82 N HN -0.917 7.363 8.380 -0.021 0.087 1.028 83 D N -0.182 120.282 120.400 0.107 0.000 3.205 83 D HA -0.380 4.373 4.640 0.188 0.000 0.227 83 D C -1.059 175.430 176.300 0.315 0.000 1.171 83 D CA 0.853 54.991 54.000 0.230 0.000 0.929 83 D CB -0.305 40.711 40.800 0.359 0.000 0.900 83 D HN 0.148 8.580 8.370 0.103 0.000 0.404 84 N N 0.237 119.054 118.700 0.194 0.000 2.483 84 N HA -0.005 5.043 4.740 0.244 -0.162 0.264 84 N C -0.176 175.390 175.510 0.093 0.000 1.197 84 N CA 0.585 53.737 53.050 0.170 0.000 0.927 84 N CB 0.605 39.140 38.487 0.080 0.000 1.065 84 N HN -0.109 8.352 8.380 0.134 0.000 0.461 85 V N 1.811 121.697 119.914 -0.046 0.000 2.409 85 V HA 0.383 4.384 4.120 -0.199 0.000 0.291 85 V C -1.656 174.100 176.094 -0.564 0.000 1.020 85 V CA -2.705 59.378 62.300 -0.362 0.000 0.848 85 V CB 2.141 33.510 31.823 -0.758 0.000 0.990 85 V HN 1.191 9.273 8.190 0.033 0.127 0.430 86 D N 7.907 128.057 120.400 -0.417 0.000 2.308 86 D HA 0.175 4.805 4.640 -0.234 -0.130 0.251 86 D C -0.989 174.974 176.300 -0.562 0.000 1.127 86 D CA 0.510 54.299 54.000 -0.352 0.000 0.876 86 D CB 1.083 41.767 40.800 -0.194 0.000 1.176 86 D HN 0.338 8.532 8.370 -0.293 0.000 0.446 87 F N 2.888 122.724 119.950 -0.189 0.000 2.411 87 F HA -0.007 4.364 4.527 -0.328 -0.041 0.350 87 F C 0.243 175.865 175.800 -0.297 0.000 1.114 87 F CA -0.098 57.746 58.000 -0.260 0.000 1.135 87 F CB 1.242 40.126 39.000 -0.193 0.000 1.120 87 F HN 1.065 9.194 8.300 -0.018 0.161 0.495 88 K N 5.437 125.640 120.400 -0.329 0.000 2.357 88 K HA 0.194 4.378 4.320 -0.226 0.000 0.251 88 K C -0.569 175.878 176.600 -0.256 0.000 1.069 88 K CA -1.635 54.429 56.287 -0.372 0.000 0.994 88 K CB 0.690 32.794 32.500 -0.661 0.000 1.411 88 K HN 1.182 8.977 8.250 -0.533 0.135 0.450 89 c N 7.414 125.963 118.600 -0.086 0.000 2.378 89 c HA -0.324 4.274 4.570 0.045 0.000 0.395 89 c C 1.243 175.354 174.090 0.035 0.000 1.476 89 c CA 1.911 58.251 56.329 0.019 0.000 1.541 89 c CB -0.734 41.811 42.510 0.059 0.000 2.524 89 c HN 0.905 9.097 8.230 -0.064 0.000 0.595 90 K N 6.877 127.372 120.400 0.158 0.000 1.975 90 K HA -0.340 4.097 4.320 0.195 0.000 0.230 90 K C -0.047 176.549 176.600 -0.007 0.000 1.044 90 K CA 3.269 59.657 56.287 0.167 0.000 1.022 90 K CB 0.485 33.145 32.500 0.266 0.000 0.739 90 K HN 0.881 9.118 8.250 0.175 0.118 0.446 91 Y N -3.488 116.955 120.300 0.238 0.000 2.474 91 Y HA 0.038 4.608 4.550 0.033 0.000 0.326 91 Y C -0.240 175.533 175.900 -0.213 0.000 1.160 91 Y CA -0.047 58.080 58.100 0.044 0.000 1.056 91 Y CB 1.992 40.468 38.460 0.026 0.000 1.330 91 Y HN -0.567 8.052 8.280 0.564 0.000 0.447 92 G N 3.865 112.671 108.800 0.010 0.000 2.372 92 G HA2 -0.412 3.463 3.960 -0.142 0.000 0.297 92 G HA3 -0.412 3.290 3.960 -0.431 0.000 0.297 92 G C -1.910 172.602 174.900 -0.646 0.000 1.005 92 G CA 0.914 45.825 45.100 -0.315 0.000 1.173 92 G HN 0.414 8.835 8.290 0.219 0.000 0.511 93 Y N -3.721 116.618 120.300 0.065 0.000 2.592 93 Y HA 0.280 4.977 4.550 0.028 -0.130 0.334 93 Y C -1.321 174.587 175.900 0.015 0.000 1.136 93 Y CA -2.071 56.050 58.100 0.034 0.000 1.042 93 Y CB 3.463 41.945 38.460 0.037 0.000 1.325 93 Y HN -0.921 7.394 8.280 0.059 0.000 0.457 94 K N 1.867 122.384 120.400 0.195 0.000 2.206 94 K HA 0.353 4.717 4.320 0.074 0.000 0.264 94 K C -1.104 175.524 176.600 0.047 0.000 0.967 94 K CA -1.730 54.610 56.287 0.089 0.000 0.844 94 K CB 2.296 34.835 32.500 0.064 0.000 1.099 94 K HN 0.966 9.213 8.250 0.233 0.143 0.441 95 L N 7.231 128.465 121.223 0.019 0.000 2.536 95 L HA -0.083 4.329 4.340 -0.050 -0.102 0.282 95 L C -0.651 176.194 176.870 -0.042 0.000 1.174 95 L CA 0.212 55.034 54.840 -0.029 0.000 0.989 95 L CB -1.065 40.979 42.059 -0.025 0.000 1.311 95 L HN 0.726 8.971 8.230 0.025 0.000 0.455 96 S N 3.079 118.750 115.700 -0.050 0.000 2.465 96 S HA -0.167 4.286 4.470 -0.028 0.000 0.307 96 S C 0.047 174.606 174.600 -0.068 0.000 1.187 96 S CA 0.784 58.957 58.200 -0.046 0.000 1.141 96 S CB -0.107 63.067 63.200 -0.043 0.000 1.108 96 S HN 0.848 9.006 8.310 -0.053 0.120 0.525 97 G N 7.318 116.085 108.800 -0.055 0.000 1.745 97 G HA2 -0.129 3.804 3.960 -0.044 0.000 0.063 97 G HA3 -0.129 3.774 3.960 -0.094 0.000 0.063 97 G C -1.963 172.912 174.900 -0.041 0.000 1.838 97 G CA -0.029 45.035 45.100 -0.061 0.000 1.210 97 G HN -0.269 7.999 8.290 -0.037 0.000 0.375 98 S N 1.731 117.398 115.700 -0.056 0.000 2.652 98 S HA 0.180 4.660 4.470 0.017 0.000 0.273 98 S C -0.689 173.950 174.600 0.065 0.000 1.172 98 S CA -0.731 57.475 58.200 0.009 0.000 1.009 98 S CB 1.060 64.280 63.200 0.033 0.000 1.094 98 S HN -0.040 8.199 8.310 -0.117 0.000 0.471 99 S N 5.273 121.023 115.700 0.083 0.000 2.603 99 S HA -0.119 4.476 4.470 0.209 0.000 0.229 99 S C -0.906 173.811 174.600 0.196 0.000 0.972 99 S CA 1.347 59.638 58.200 0.151 0.000 0.935 99 S CB 0.212 63.448 63.200 0.061 0.000 0.769 99 S HN 0.249 8.588 8.310 0.049 0.000 0.536 100 S N -1.101 114.709 115.700 0.183 0.000 2.737 100 S HA 0.382 5.013 4.470 0.020 -0.148 0.269 100 S C -1.404 173.286 174.600 0.149 0.000 1.150 100 S CA -1.066 57.195 58.200 0.103 0.000 1.077 100 S CB 1.986 65.211 63.200 0.041 0.000 1.075 100 S HN -0.886 7.426 8.310 0.160 0.094 0.476 101 S N 5.183 120.995 115.700 0.187 0.000 2.715 101 S HA 0.396 5.046 4.470 0.207 -0.056 0.307 101 S C -1.618 173.160 174.600 0.297 0.000 1.119 101 S CA -1.005 57.354 58.200 0.266 0.000 0.937 101 S CB 3.212 66.682 63.200 0.451 0.000 1.150 101 S HN 0.686 9.040 8.310 0.073 0.000 0.521 102 T N 1.332 116.116 114.554 0.383 0.000 2.952 102 T HA 0.359 5.222 4.350 0.574 -0.168 0.305 102 T C -1.424 173.314 174.700 0.065 0.000 1.064 102 T CA -0.761 61.548 62.100 0.349 0.000 1.008 102 T CB 2.479 71.397 68.868 0.084 0.000 1.078 102 T HN 0.806 9.120 8.240 0.324 0.121 0.459 103 c N 7.420 125.709 118.600 -0.518 0.000 2.663 103 c HA 0.078 3.952 4.570 -1.531 -0.222 0.379 103 c C 0.128 173.902 174.090 -0.528 0.000 1.255 103 c CA -0.112 55.522 56.329 -1.159 0.000 1.503 103 c CB -2.298 39.399 42.510 -1.354 0.000 2.187 103 c HN 0.310 8.424 8.230 -0.194 0.000 0.580 104 S N 7.550 123.011 115.700 -0.399 0.000 2.634 104 S HA 0.251 4.622 4.470 -0.438 -0.165 0.261 104 S C -1.920 172.562 174.600 -0.197 0.000 1.271 104 S CA -0.751 57.264 58.200 -0.309 0.000 0.985 104 S CB 0.983 64.061 63.200 -0.204 0.000 0.968 104 S HN -0.259 7.825 8.310 -0.376 0.000 0.568 105 P HA 0.005 4.454 4.420 0.049 0.000 0.276 105 P C -0.760 176.532 177.300 -0.013 0.000 1.243 105 P CA 0.517 63.645 63.100 0.046 0.000 0.768 105 P CB -0.015 31.808 31.700 0.206 0.000 0.856 106 G N 2.517 111.296 108.800 -0.035 0.000 2.273 106 G HA2 -0.223 3.725 3.960 -0.021 0.000 0.162 106 G HA3 -0.223 3.718 3.960 -0.032 0.000 0.162 106 G C -0.739 174.120 174.900 -0.069 0.000 1.006 106 G CA -0.327 44.750 45.100 -0.039 0.000 0.704 106 G HN 0.092 8.358 8.290 -0.040 0.000 0.487 107 N N -0.424 118.207 118.700 -0.115 0.000 2.520 107 N HA -0.346 4.490 4.740 -0.184 -0.206 0.277 107 N C -1.327 174.083 175.510 -0.167 0.000 1.292 107 N CA 0.638 53.601 53.050 -0.144 0.000 0.634 107 N CB -0.800 37.637 38.487 -0.083 0.000 0.903 107 N HN -0.384 7.921 8.380 -0.126 0.000 0.537 108 T N -1.990 112.379 114.554 -0.309 0.000 2.684 108 T HA 0.088 4.361 4.350 -0.128 0.000 0.279 108 T C -2.664 171.725 174.700 -0.517 0.000 1.997 108 T CA -0.327 61.623 62.100 -0.250 0.000 0.938 108 T CB 0.627 69.432 68.868 -0.104 0.000 2.162 108 T HN -0.404 7.566 8.240 -0.449 0.000 0.423 109 W N -0.031 121.245 121.300 -0.039 0.000 2.538 109 W HA 0.083 4.706 4.660 -0.061 0.000 0.291 109 W C -2.151 174.360 176.519 -0.014 0.000 1.020 109 W CA -0.716 56.609 57.345 -0.033 0.000 1.375 109 W CB 2.303 31.763 29.460 -0.000 0.000 1.247 109 W HN 0.073 8.320 8.180 0.111 0.000 0.377 110 K N 1.740 122.249 120.400 0.181 0.000 2.138 110 K HA 0.504 4.961 4.320 0.106 -0.073 0.263 110 K C -1.797 174.885 176.600 0.137 0.000 0.965 110 K CA -2.966 53.388 56.287 0.111 0.000 0.868 110 K CB 1.214 33.726 32.500 0.020 0.000 1.083 110 K HN -0.241 8.057 8.250 0.080 0.000 0.443 111 P HA 0.020 4.470 4.420 0.050 0.000 0.275 111 P C -1.266 176.080 177.300 0.077 0.000 1.266 111 P CA -1.023 62.118 63.100 0.068 0.000 0.793 111 P CB 0.520 32.246 31.700 0.044 0.000 1.074 112 E N -1.498 118.725 120.200 0.038 0.000 2.765 112 E HA -0.377 3.998 4.350 0.042 0.000 0.256 112 E C 0.577 177.150 176.600 -0.045 0.000 0.935 112 E CA 1.275 57.684 56.400 0.014 0.000 0.954 112 E CB -0.264 29.429 29.700 -0.011 0.000 0.908 112 E HN 0.054 8.430 8.360 0.026 0.000 0.500 113 L N 5.150 126.324 121.223 -0.081 0.000 2.581 113 L HA -0.181 3.878 4.340 -0.469 0.000 0.299 113 L C -0.747 175.872 176.870 -0.419 0.000 1.261 113 L CA 0.249 54.870 54.840 -0.366 0.000 0.866 113 L CB -0.565 41.283 42.059 -0.351 0.000 1.113 113 L HN 0.241 8.471 8.230 0.000 0.000 0.514 114 P HA 0.021 4.444 4.420 -0.242 -0.149 0.274 114 P C -1.923 175.169 177.300 -0.345 0.000 1.256 114 P CA -0.777 62.079 63.100 -0.407 0.000 0.795 114 P CB 0.889 32.357 31.700 -0.387 0.000 1.038 115 K N -1.419 118.859 120.400 -0.204 0.000 2.559 115 K HA 0.147 4.355 4.320 -0.186 0.000 0.249 115 K C -0.391 176.139 176.600 -0.117 0.000 0.958 115 K CA -1.584 54.607 56.287 -0.160 0.000 0.901 115 K CB 1.958 34.386 32.500 -0.120 0.000 1.124 115 K HN -0.133 7.899 8.250 -0.157 0.124 0.437 116 c N 10.679 129.207 118.600 -0.120 0.000 2.727 116 c HA 0.201 4.791 4.570 -0.002 -0.021 0.384 116 c C -0.337 173.660 174.090 -0.155 0.000 1.256 116 c CA 0.288 56.572 56.329 -0.075 0.000 1.410 116 c CB -2.920 39.549 42.510 -0.068 0.000 2.120 116 c HN 0.354 8.501 8.230 -0.139 0.000 0.590 117 V N 5.588 125.478 119.914 -0.039 0.000 3.369 117 V HA 0.502 4.531 4.120 -0.151 0.000 0.301 117 V C -1.292 174.930 176.094 0.214 0.000 1.184 117 V CA -3.194 59.091 62.300 -0.024 0.000 1.013 117 V CB 1.921 33.739 31.823 -0.008 0.000 1.230 117 V HN 0.911 8.977 8.190 0.012 0.132 0.464 118 R N 0.000 120.628 120.500 0.214 0.000 2.786 118 R HA 0.000 4.543 4.340 0.338 0.000 0.208 118 R CA 0.000 56.272 56.100 0.287 0.000 0.921 118 R CB 0.000 30.533 30.300 0.388 0.000 0.687 118 R HN 0.000 8.333 8.270 0.105 0.000 0.535