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 2k9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIPEFFQFTV GPLGEGGAHK VRAGGTGLER GVAGVPAEFS IWTREAGAGG DATA SEQUENCE LSIAVEGPSK AEIAFEDRKD GSCGVSYVVQ EPGDYEVSIK FNDEHIPDSP DATA SEQUENCE FVVPVASLSD DARRLTVTS 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 3.905 3.960 -0.092 0.000 0.244 1 G C 0.000 174.872 174.900 -0.046 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 2 I N 1.061 121.612 120.570 -0.032 0.000 2.618 2 I HA 0.241 4.416 4.170 0.008 0.000 0.316 2 I C -2.127 174.023 176.117 0.055 0.000 1.589 2 I CA -1.063 60.242 61.300 0.010 0.000 0.774 2 I CB 0.887 38.895 38.000 0.013 0.000 1.948 2 I HN 0.117 8.294 8.210 -0.055 0.000 0.572 3 P HA -0.104 4.440 4.420 0.206 0.000 0.202 3 P C -0.415 176.968 177.300 0.137 0.000 1.171 3 P CA 1.335 64.530 63.100 0.158 0.000 0.925 3 P CB 0.352 32.171 31.700 0.198 0.000 0.760 4 E N -5.505 114.738 120.200 0.072 0.000 3.799 4 E HA -0.365 3.998 4.350 0.021 0.000 0.320 4 E C -0.543 175.964 176.600 -0.155 0.000 0.760 4 E CA 1.679 58.056 56.400 -0.038 0.000 1.153 4 E CB -2.110 27.517 29.700 -0.122 0.000 1.589 4 E HN 0.551 8.978 8.360 0.112 0.000 0.448 5 F N -1.418 118.486 119.950 -0.076 0.000 2.647 5 F HA 0.099 4.471 4.527 -0.258 0.000 0.300 5 F C -0.155 175.024 175.800 -1.035 0.000 1.106 5 F CA -0.513 57.246 58.000 -0.402 0.000 1.313 5 F CB 0.066 38.857 39.000 -0.348 0.000 1.007 5 F HN -0.440 7.756 8.300 0.141 0.189 0.536 6 F N -3.628 116.431 119.950 0.181 0.000 1.537 6 F HA -0.555 4.048 4.527 0.125 0.000 0.143 6 F C -0.907 174.981 175.800 0.147 0.000 0.130 6 F CA 1.308 59.385 58.000 0.127 0.000 0.453 6 F CB -1.458 37.569 39.000 0.046 0.000 1.811 6 F HN -0.728 7.595 8.300 0.162 0.074 0.610 7 Q N -3.870 116.117 119.800 0.311 0.000 2.340 7 Q HA -0.276 4.033 4.340 -0.053 0.000 0.174 7 Q C -1.524 174.126 176.000 -0.583 0.000 0.585 7 Q CA 1.657 57.388 55.803 -0.121 0.000 1.358 7 Q CB -0.486 28.125 28.738 -0.212 0.000 1.286 7 Q HN 0.482 9.113 8.270 0.601 0.000 0.940 8 F N -6.567 113.450 119.950 0.112 0.000 2.637 8 F HA 0.236 4.803 4.527 0.068 0.000 0.342 8 F C -0.106 175.743 175.800 0.081 0.000 0.822 8 F CA 0.935 58.981 58.000 0.076 0.000 1.046 8 F CB 0.872 39.903 39.000 0.050 0.000 0.921 8 F HN -0.387 7.917 8.300 0.247 0.144 0.649 9 T N 0.003 114.728 114.554 0.284 0.000 3.107 9 T HA -0.013 4.430 4.350 0.155 0.000 0.249 9 T C 0.629 175.420 174.700 0.151 0.000 1.096 9 T CA 0.687 62.898 62.100 0.186 0.000 1.012 9 T CB -0.497 68.471 68.868 0.168 0.000 0.977 9 T HN -0.180 8.258 8.240 0.329 0.000 0.527 10 V N 0.273 120.286 119.914 0.166 0.000 2.317 10 V HA -0.362 3.813 4.120 0.090 0.000 0.251 10 V C 0.292 176.402 176.094 0.025 0.000 1.065 10 V CA 2.130 64.483 62.300 0.089 0.000 1.049 10 V CB 0.044 31.897 31.823 0.050 0.000 0.651 10 V HN -0.453 7.853 8.190 0.192 -0.001 0.450 11 G N -2.847 105.975 108.800 0.036 0.000 2.340 11 G HA2 -0.138 3.841 3.960 0.032 0.000 0.106 11 G HA3 -0.138 3.825 3.960 0.005 0.000 0.106 11 G C -2.062 172.851 174.900 0.022 0.000 2.445 11 G CA -0.121 44.992 45.100 0.022 0.000 1.363 11 G HN -0.479 7.836 8.290 0.054 0.008 0.412 12 P HA 0.018 4.451 4.420 0.021 0.000 0.277 12 P C -1.200 176.105 177.300 0.008 0.000 1.617 12 P CA -0.107 62.998 63.100 0.009 0.000 0.829 12 P CB -2.346 29.351 31.700 -0.005 0.000 1.774 13 L N -8.111 113.128 121.223 0.027 0.000 4.215 13 L HA -0.491 4.053 4.340 0.068 -0.164 0.492 13 L C 1.440 178.299 176.870 -0.017 0.000 1.049 13 L CA 0.542 55.407 54.840 0.041 0.000 0.848 13 L CB -2.290 39.813 42.059 0.074 0.000 1.814 13 L HN 0.093 8.172 8.230 0.037 0.173 0.927 14 G N -3.444 105.321 108.800 -0.059 0.000 2.623 14 G HA2 -0.495 3.407 3.960 -0.096 0.000 0.241 14 G HA3 -0.495 3.368 3.960 -0.162 0.000 0.241 14 G C -0.346 174.529 174.900 -0.041 0.000 1.114 14 G CA 1.013 46.058 45.100 -0.093 0.000 0.682 14 G HN 0.157 8.389 8.290 -0.043 0.032 0.524 15 E N -0.308 119.877 120.200 -0.025 0.000 3.760 15 E HA -0.395 3.947 4.350 -0.013 0.000 0.317 15 E C -0.707 175.890 176.600 -0.006 0.000 0.730 15 E CA 1.381 57.764 56.400 -0.029 0.000 1.106 15 E CB -0.258 29.391 29.700 -0.085 0.000 1.574 15 E HN 0.289 8.473 8.360 -0.013 0.168 0.451 16 G N -5.881 102.925 108.800 0.011 0.000 2.451 16 G HA2 -0.248 3.739 3.960 0.045 0.000 0.208 16 G HA3 -0.248 3.891 3.960 0.068 -0.139 0.208 16 G C 0.548 175.502 174.900 0.090 0.000 1.248 16 G CA -0.755 44.377 45.100 0.053 0.000 0.989 16 G HN -0.803 7.314 8.290 -0.013 0.166 0.559 17 G N 0.825 109.716 108.800 0.151 0.000 2.568 17 G HA2 -0.470 3.540 3.960 0.082 0.000 0.220 17 G HA3 -0.470 3.682 3.960 0.212 -0.065 0.220 17 G C 0.536 175.497 174.900 0.102 0.000 1.104 17 G CA 2.025 47.208 45.100 0.137 0.000 0.738 17 G HN -0.004 8.569 8.290 0.190 -0.169 0.574 18 A N -0.258 122.622 122.820 0.099 0.000 2.148 18 A HA -0.303 4.061 4.320 0.073 0.000 0.222 18 A C 0.115 177.770 177.584 0.117 0.000 1.161 18 A CA 2.305 54.383 52.037 0.069 0.000 0.662 18 A CB -0.926 18.068 19.000 -0.011 0.000 0.799 18 A HN 0.157 8.294 8.150 0.090 0.067 0.466 19 H N -2.209 116.870 119.070 0.015 0.000 2.388 19 H HA -0.078 4.491 4.556 0.022 0.000 0.304 19 H C 0.880 176.233 175.328 0.042 0.000 1.049 19 H CA 2.203 58.264 56.048 0.021 0.000 1.371 19 H CB 1.168 30.936 29.762 0.010 0.000 1.436 19 H HN -0.492 7.807 8.280 0.175 0.087 0.544 20 K N -3.493 116.806 120.400 -0.167 0.000 2.439 20 K HA -0.140 3.994 4.320 -0.310 0.000 0.197 20 K C 0.760 177.320 176.600 -0.066 0.000 1.041 20 K CA 1.354 57.531 56.287 -0.184 0.000 0.970 20 K CB -0.519 31.918 32.500 -0.105 0.000 0.773 20 K HN -0.123 8.057 8.250 -0.013 0.062 0.479 21 V N 1.658 121.542 119.914 -0.051 0.000 2.409 21 V HA -0.244 3.828 4.120 -0.080 0.000 0.270 21 V C -0.584 175.556 176.094 0.076 0.000 1.019 21 V CA 1.362 63.657 62.300 -0.010 0.000 1.066 21 V CB -1.174 30.673 31.823 0.039 0.000 1.021 21 V HN -0.039 8.081 8.190 -0.029 0.053 0.476 22 R N 8.703 129.281 120.500 0.131 0.000 2.514 22 R HA 0.237 4.655 4.340 0.130 0.000 0.301 22 R C -2.297 174.108 176.300 0.176 0.000 0.962 22 R CA -1.715 54.480 56.100 0.157 0.000 0.882 22 R CB 2.923 33.331 30.300 0.180 0.000 1.143 22 R HN -0.354 7.998 8.270 0.138 0.000 0.452 23 A N 4.292 127.223 122.820 0.185 0.000 2.476 23 A HA 0.651 5.297 4.320 0.226 -0.191 0.280 23 A C -1.817 175.877 177.584 0.184 0.000 1.081 23 A CA -0.711 51.461 52.037 0.226 0.000 0.753 23 A CB 2.293 21.459 19.000 0.277 0.000 1.248 23 A HN 0.382 8.637 8.150 0.175 0.000 0.424 24 G N 2.034 110.943 108.800 0.181 0.000 2.753 24 G HA2 0.239 4.251 3.960 0.086 0.000 0.295 24 G HA3 0.239 4.257 3.960 0.096 0.000 0.295 24 G C -2.431 172.554 174.900 0.141 0.000 1.437 24 G CA 0.125 45.299 45.100 0.122 0.000 1.094 24 G HN -0.287 8.119 8.290 0.194 0.000 0.540 25 G N 1.339 110.212 108.800 0.121 0.000 2.430 25 G HA2 0.105 4.123 3.960 0.096 0.000 0.300 25 G HA3 0.105 4.198 3.960 0.221 0.000 0.300 25 G C -0.668 174.285 174.900 0.089 0.000 1.330 25 G CA 0.209 45.390 45.100 0.135 0.000 0.813 25 G HN -0.578 7.753 8.290 0.068 0.000 0.487 26 T N 1.303 115.909 114.554 0.086 0.000 2.896 26 T HA 0.005 4.604 4.350 0.037 -0.227 0.263 26 T C 2.363 177.101 174.700 0.064 0.000 1.050 26 T CA 1.533 63.665 62.100 0.053 0.000 1.140 26 T CB 0.201 69.091 68.868 0.037 0.000 0.877 26 T HN 0.377 8.674 8.240 0.094 0.000 0.457 27 G N 0.633 109.511 108.800 0.129 0.000 2.586 27 G HA2 -0.208 3.872 3.960 0.201 0.000 0.215 27 G HA3 -0.208 4.098 3.960 0.408 -0.101 0.215 27 G C 0.032 174.946 174.900 0.023 0.000 1.128 27 G CA 1.322 46.555 45.100 0.222 0.000 0.774 27 G HN -0.207 8.180 8.290 0.162 0.000 0.543 28 L N -2.191 118.976 121.223 -0.094 0.000 2.728 28 L HA -0.002 4.027 4.340 -0.518 0.000 0.235 28 L C -0.404 176.372 176.870 -0.155 0.000 1.197 28 L CA 0.274 54.921 54.840 -0.322 0.000 0.992 28 L CB -0.672 41.159 42.059 -0.379 0.000 1.263 28 L HN -0.951 7.059 8.230 0.005 0.224 0.484 29 E N -3.242 116.924 120.200 -0.056 0.000 2.583 29 E HA 0.125 4.480 4.350 0.008 0.000 0.204 29 E C -0.326 176.282 176.600 0.013 0.000 0.860 29 E CA 0.222 56.620 56.400 -0.003 0.000 1.473 29 E CB 3.142 32.850 29.700 0.014 0.000 1.469 29 E HN 0.109 8.284 8.360 -0.031 0.166 0.788 30 R N -3.845 116.668 120.500 0.022 0.000 2.774 30 R HA 0.443 4.954 4.340 0.035 -0.150 0.279 30 R C -2.232 174.101 176.300 0.056 0.000 1.022 30 R CA -0.716 55.406 56.100 0.036 0.000 0.855 30 R CB 2.724 33.043 30.300 0.032 0.000 1.279 30 R HN -0.665 7.621 8.270 0.026 0.000 0.485 31 G N -3.462 105.371 108.800 0.054 0.000 2.727 31 G HA2 0.545 4.529 3.960 0.039 0.000 0.289 31 G HA3 0.545 4.554 3.960 0.081 0.000 0.289 31 G C -3.182 171.737 174.900 0.031 0.000 1.418 31 G CA -0.768 44.364 45.100 0.053 0.000 0.818 31 G HN -0.250 8.069 8.290 0.049 0.000 0.486 32 V N -0.725 119.197 119.914 0.014 0.000 2.962 32 V HA 0.418 4.674 4.120 0.026 -0.120 0.313 32 V C -1.046 175.057 176.094 0.014 0.000 1.099 32 V CA -2.437 59.872 62.300 0.015 0.000 0.971 32 V CB 4.900 36.726 31.823 0.005 0.000 1.028 32 V HN 0.339 8.529 8.190 0.001 0.000 0.430 33 A N 4.446 127.281 122.820 0.025 0.000 2.558 33 A HA -0.271 4.181 4.320 0.044 -0.106 0.262 33 A C 0.475 178.068 177.584 0.015 0.000 1.049 33 A CA 1.641 53.696 52.037 0.030 0.000 0.804 33 A CB -0.648 18.370 19.000 0.030 0.000 0.957 33 A HN -0.084 8.083 8.150 0.029 0.000 0.520 34 G N 2.442 111.250 108.800 0.014 0.000 2.350 34 G HA2 -0.343 3.772 3.960 0.004 0.000 0.298 34 G HA3 -0.343 3.621 3.960 0.007 0.000 0.298 34 G C -0.682 174.209 174.900 -0.015 0.000 1.037 34 G CA 0.763 45.865 45.100 0.003 0.000 1.074 34 G HN -0.192 8.012 8.290 0.024 0.101 0.511 35 V N 0.703 120.600 119.914 -0.029 0.000 2.483 35 V HA 0.311 4.405 4.120 -0.044 0.000 0.297 35 V C -2.310 173.727 176.094 -0.095 0.000 1.027 35 V CA -3.757 58.514 62.300 -0.050 0.000 0.855 35 V CB 3.179 34.978 31.823 -0.040 0.000 0.995 35 V HN -0.596 7.578 8.190 -0.027 0.000 0.424 36 P HA -0.035 4.272 4.420 -0.187 0.000 0.264 36 P C -1.338 175.807 177.300 -0.258 0.000 1.193 36 P CA -0.361 62.635 63.100 -0.172 0.000 0.763 36 P CB -0.154 31.469 31.700 -0.127 0.000 0.810 37 A N 5.259 127.782 122.820 -0.495 0.000 2.527 37 A HA 0.473 4.595 4.320 -0.331 0.000 0.293 37 A C -2.687 174.420 177.584 -0.796 0.000 1.117 37 A CA -1.459 50.208 52.037 -0.618 0.000 0.723 37 A CB 3.229 21.821 19.000 -0.681 0.000 1.313 37 A HN 0.842 8.633 8.150 -0.598 0.000 0.411 38 E N -2.418 117.577 120.200 -0.342 0.000 2.447 38 E HA 0.725 5.246 4.350 0.084 -0.121 0.279 38 E C -2.622 174.178 176.600 0.334 0.000 1.053 38 E CA -1.880 54.518 56.400 -0.003 0.000 0.840 38 E CB 4.380 34.037 29.700 -0.072 0.000 1.409 38 E HN -0.158 8.087 8.360 -0.192 0.000 0.461 39 F N -5.740 114.246 119.950 0.060 0.000 2.713 39 F HA 0.445 4.985 4.527 0.022 0.000 0.311 39 F C -2.641 173.184 175.800 0.043 0.000 1.141 39 F CA -1.387 56.641 58.000 0.047 0.000 0.939 39 F CB 2.147 41.176 39.000 0.049 0.000 1.325 39 F HN -0.251 8.091 8.300 0.069 0.000 0.453 40 S N -1.134 114.540 115.700 -0.043 0.000 2.654 40 S HA 0.558 5.036 4.470 -0.208 -0.132 0.283 40 S C -0.595 173.938 174.600 -0.111 0.000 1.180 40 S CA -1.066 57.060 58.200 -0.123 0.000 1.021 40 S CB 2.243 65.450 63.200 0.010 0.000 1.018 40 S HN -0.042 8.360 8.310 0.152 0.000 0.532 41 I N 1.098 121.610 120.570 -0.097 0.000 2.576 41 I HA 0.338 4.761 4.170 0.086 -0.201 0.279 41 I C -1.075 175.071 176.117 0.049 0.000 1.114 41 I CA -0.674 60.622 61.300 -0.006 0.000 1.076 41 I CB 2.983 40.931 38.000 -0.086 0.000 1.212 41 I HN 0.836 8.891 8.210 -0.095 0.099 0.472 42 W N 8.842 130.100 121.300 -0.070 0.000 2.251 42 W HA 0.324 4.934 4.660 -0.084 0.000 0.329 42 W C -1.730 174.713 176.519 -0.127 0.000 1.234 42 W CA -0.086 57.207 57.345 -0.086 0.000 1.228 42 W CB 2.909 32.327 29.460 -0.071 0.000 1.135 42 W HN 0.019 8.365 8.180 0.277 0.000 0.576 43 T N 3.902 117.799 114.554 -1.095 0.000 2.630 43 T HA 0.107 4.048 4.350 -0.681 0.000 0.225 43 T C -0.899 173.150 174.700 -1.085 0.000 0.897 43 T CA -1.636 59.919 62.100 -0.907 0.000 1.316 43 T CB 0.690 69.182 68.868 -0.627 0.000 1.743 43 T HN -0.100 7.342 8.240 -1.330 0.000 0.436 44 R N 2.342 122.423 120.500 -0.699 0.000 2.992 44 R HA -0.282 3.855 4.340 -0.339 0.000 0.263 44 R C -1.516 174.556 176.300 -0.380 0.000 0.902 44 R CA 1.119 56.917 56.100 -0.503 0.000 0.667 44 R CB -0.779 29.182 30.300 -0.565 0.000 1.504 44 R HN 0.346 8.244 8.270 -0.621 0.000 0.489 45 E N 0.762 120.810 120.200 -0.253 0.000 2.628 45 E HA -0.079 4.236 4.350 -0.059 0.000 0.275 45 E C -0.670 175.899 176.600 -0.051 0.000 1.118 45 E CA 0.519 56.857 56.400 -0.103 0.000 1.989 45 E CB 0.158 29.832 29.700 -0.043 0.000 2.738 45 E HN 0.331 8.525 8.360 -0.276 0.000 1.053 46 A N -0.049 122.731 122.820 -0.067 0.000 1.865 46 A HA -0.121 4.229 4.320 0.051 0.000 0.217 46 A C -0.104 177.534 177.584 0.091 0.000 1.191 46 A CA 1.950 54.013 52.037 0.044 0.000 0.623 46 A CB 0.365 19.433 19.000 0.114 0.000 0.826 46 A HN 0.125 8.175 8.150 -0.167 0.000 0.444 47 G N -3.976 104.900 108.800 0.127 0.000 2.368 47 G HA2 -0.181 3.817 3.960 0.063 0.000 0.302 47 G HA3 -0.181 3.843 3.960 0.107 0.000 0.302 47 G C -2.145 172.892 174.900 0.230 0.000 1.329 47 G CA -0.958 44.218 45.100 0.126 0.000 0.935 47 G HN -0.519 7.832 8.290 0.103 0.000 0.590 48 A N -0.755 122.141 122.820 0.125 0.000 2.521 48 A HA 0.079 4.487 4.320 0.147 0.000 0.237 48 A C -0.433 177.155 177.584 0.007 0.000 1.087 48 A CA 0.915 53.011 52.037 0.097 0.000 0.777 48 A CB 0.449 19.461 19.000 0.020 0.000 1.035 48 A HN -0.002 8.192 8.150 0.074 0.000 0.510 49 G N -1.511 107.195 108.800 -0.157 0.000 2.399 49 G HA2 0.453 4.232 3.960 -0.302 0.000 0.256 49 G HA3 0.453 3.884 3.960 -0.881 0.000 0.256 49 G C -1.897 172.720 174.900 -0.471 0.000 1.236 49 G CA 0.158 44.973 45.100 -0.474 0.000 0.914 49 G HN 0.705 8.949 8.290 -0.077 0.000 0.482 50 G N -2.039 106.396 108.800 -0.608 0.000 2.574 50 G HA2 0.401 4.233 3.960 -0.213 0.000 0.299 50 G HA3 0.401 4.227 3.960 -0.223 0.000 0.299 50 G C -2.797 171.934 174.900 -0.281 0.000 1.298 50 G CA -1.224 43.685 45.100 -0.318 0.000 0.952 50 G HN -0.156 7.653 8.290 -0.802 0.000 0.477 51 L N 0.741 121.921 121.223 -0.072 0.000 2.427 51 L HA 0.720 5.365 4.340 0.080 -0.257 0.264 51 L C -1.216 175.685 176.870 0.052 0.000 0.989 51 L CA -0.515 54.360 54.840 0.059 0.000 0.865 51 L CB 2.611 44.766 42.059 0.161 0.000 1.209 51 L HN 0.206 8.401 8.230 -0.058 0.000 0.430 52 S N 6.855 122.586 115.700 0.052 0.000 2.565 52 S HA 0.213 4.709 4.470 0.042 0.000 0.274 52 S C -1.419 173.232 174.600 0.084 0.000 1.309 52 S CA 0.106 58.339 58.200 0.055 0.000 1.043 52 S CB 1.037 64.263 63.200 0.045 0.000 0.939 52 S HN -0.232 8.108 8.310 0.050 0.000 0.504 53 I N 1.756 122.375 120.570 0.081 0.000 2.517 53 I HA 0.318 4.745 4.170 0.107 -0.193 0.280 53 I C -1.154 175.010 176.117 0.078 0.000 1.061 53 I CA -1.111 60.246 61.300 0.096 0.000 1.091 53 I CB 1.400 39.468 38.000 0.114 0.000 1.205 53 I HN 0.335 8.586 8.210 0.067 0.000 0.459 54 A N 9.281 132.143 122.820 0.070 0.000 2.294 54 A HA 0.411 4.762 4.320 0.053 0.000 0.316 54 A C -1.163 176.455 177.584 0.058 0.000 1.359 54 A CA -1.106 50.964 52.037 0.055 0.000 0.956 54 A CB 0.164 19.189 19.000 0.041 0.000 1.155 54 A HN 0.050 8.246 8.150 0.076 0.000 0.544 55 V N 1.152 121.105 119.914 0.065 0.000 2.539 55 V HA 0.827 5.187 4.120 0.078 -0.194 0.292 55 V C -0.532 175.601 176.094 0.066 0.000 1.045 55 V CA -2.560 59.790 62.300 0.083 0.000 0.945 55 V CB 1.067 32.958 31.823 0.113 0.000 0.993 55 V HN -0.011 8.219 8.190 0.067 0.000 0.464 56 E N 4.786 125.012 120.200 0.044 0.000 2.331 56 E HA 0.336 4.660 4.350 -0.042 0.000 0.275 56 E C -1.868 174.579 176.600 -0.255 0.000 0.895 56 E CA -0.764 55.602 56.400 -0.057 0.000 0.753 56 E CB 3.792 33.461 29.700 -0.051 0.000 1.216 56 E HN 0.554 8.960 8.360 0.077 0.000 0.434 57 G N 1.524 110.082 108.800 -0.404 0.000 2.313 57 G HA2 0.063 3.612 3.960 -0.684 0.000 0.296 57 G HA3 0.063 2.800 3.960 -2.037 0.000 0.296 57 G C -2.828 171.762 174.900 -0.516 0.000 1.356 57 G CA -0.430 44.135 45.100 -0.892 0.000 0.833 57 G HN -0.097 8.050 8.290 -0.238 0.000 0.552 58 P HA -0.025 4.323 4.420 -0.121 0.000 0.223 58 P C -1.405 175.870 177.300 -0.041 0.000 1.144 58 P CA 1.053 64.061 63.100 -0.153 0.000 0.783 58 P CB 0.358 32.016 31.700 -0.071 0.000 0.771 59 S N -4.881 110.832 115.700 0.021 0.000 2.570 59 S HA 0.039 4.558 4.470 0.081 0.000 0.270 59 S C -1.904 172.839 174.600 0.239 0.000 1.149 59 S CA -1.376 56.914 58.200 0.150 0.000 0.837 59 S CB 2.890 66.210 63.200 0.200 0.000 1.124 59 S HN -1.000 7.178 8.310 -0.115 0.062 0.465 60 K N 1.216 121.716 120.400 0.167 0.000 2.315 60 K HA -0.044 4.387 4.320 0.184 0.000 0.291 60 K C -0.807 175.900 176.600 0.178 0.000 1.074 60 K CA -0.311 56.076 56.287 0.166 0.000 0.936 60 K CB -0.452 32.108 32.500 0.100 0.000 1.049 60 K HN 0.194 8.516 8.250 0.120 0.000 0.471 61 A N 5.767 128.715 122.820 0.214 0.000 2.407 61 A HA 0.055 4.578 4.320 0.070 -0.161 0.248 61 A C 0.258 177.908 177.584 0.109 0.000 1.082 61 A CA -0.535 51.560 52.037 0.096 0.000 0.785 61 A CB 1.098 20.065 19.000 -0.054 0.000 1.020 61 A HN 0.145 8.487 8.150 0.319 0.000 0.489 62 E N 1.719 121.985 120.200 0.109 0.000 2.322 62 E HA 0.103 4.510 4.350 0.095 0.000 0.257 62 E C -1.064 175.628 176.600 0.154 0.000 1.155 62 E CA -0.635 55.828 56.400 0.105 0.000 0.936 62 E CB 1.530 31.271 29.700 0.067 0.000 1.130 62 E HN -0.186 8.234 8.360 0.101 0.000 0.465 63 I N -1.224 119.426 120.570 0.134 0.000 2.722 63 I HA 0.186 4.596 4.170 0.237 -0.097 0.295 63 I C -1.212 174.970 176.117 0.108 0.000 1.161 63 I CA -1.023 60.380 61.300 0.171 0.000 1.032 63 I CB 3.862 41.971 38.000 0.181 0.000 1.244 63 I HN 0.035 8.306 8.210 0.102 0.000 0.421 64 A N 6.547 129.416 122.820 0.081 0.000 2.497 64 A HA 0.470 4.729 4.320 -0.103 0.000 0.280 64 A C -2.115 175.418 177.584 -0.085 0.000 1.065 64 A CA -0.517 51.479 52.037 -0.068 0.000 0.781 64 A CB 2.315 21.239 19.000 -0.127 0.000 1.289 64 A HN 0.432 8.595 8.150 0.125 0.062 0.415 65 F N 1.803 121.745 119.950 -0.014 0.000 2.396 65 F HA 0.661 5.305 4.527 -0.069 -0.158 0.343 65 F C -0.619 175.155 175.800 -0.044 0.000 1.104 65 F CA -2.119 55.856 58.000 -0.041 0.000 1.161 65 F CB 1.431 40.413 39.000 -0.030 0.000 1.146 65 F HN 0.189 8.335 8.300 -0.258 0.000 0.522 66 E N 4.925 125.142 120.200 0.029 0.000 2.343 66 E HA 0.201 4.511 4.350 -0.067 0.000 0.260 66 E C -1.084 175.542 176.600 0.043 0.000 0.908 66 E CA -1.279 55.104 56.400 -0.028 0.000 0.814 66 E CB 2.863 32.506 29.700 -0.094 0.000 1.302 66 E HN 0.234 8.539 8.360 0.065 0.094 0.408 67 D N 6.542 126.996 120.400 0.091 0.000 2.545 67 D HA -0.073 4.588 4.640 0.035 0.000 0.227 67 D C -0.359 175.955 176.300 0.023 0.000 1.150 67 D CA -0.098 53.933 54.000 0.052 0.000 1.046 67 D CB -1.193 39.642 40.800 0.058 0.000 1.098 67 D HN 0.285 8.741 8.370 0.143 0.000 0.502 68 R N 0.714 121.220 120.500 0.009 0.000 2.701 68 R HA 0.068 4.413 4.340 0.007 0.000 0.281 68 R C -0.687 175.617 176.300 0.006 0.000 1.367 68 R CA -0.208 55.894 56.100 0.003 0.000 1.510 68 R CB 0.054 30.347 30.300 -0.011 0.000 1.306 68 R HN -0.197 8.041 8.270 0.005 0.035 0.682 69 K N -0.104 120.308 120.400 0.020 0.000 2.608 69 K HA 0.029 4.362 4.320 0.021 0.000 0.209 69 K C -0.758 175.873 176.600 0.051 0.000 1.369 69 K CA 0.099 56.405 56.287 0.032 0.000 1.029 69 K CB 0.706 33.231 32.500 0.042 0.000 1.139 69 K HN -0.320 7.944 8.250 0.024 0.000 0.623 70 D N -3.870 116.558 120.400 0.047 0.000 2.911 70 D HA -0.233 4.432 4.640 0.042 0.000 0.199 70 D C -0.639 175.722 176.300 0.102 0.000 1.041 70 D CA 1.223 55.258 54.000 0.058 0.000 1.013 70 D CB -0.274 40.557 40.800 0.053 0.000 1.093 70 D HN 0.121 8.511 8.370 0.034 0.000 0.431 71 G N -4.593 104.280 108.800 0.122 0.000 3.897 71 G HA2 -0.162 3.829 3.960 0.053 0.000 0.207 71 G HA3 -0.162 4.046 3.960 0.415 0.000 0.207 71 G C -2.461 172.574 174.900 0.224 0.000 0.872 71 G CA 0.161 45.381 45.100 0.199 0.000 0.872 71 G HN -0.362 7.912 8.290 0.092 0.072 0.442 72 S N 0.384 116.219 115.700 0.225 0.000 2.508 72 S HA 0.435 5.082 4.470 0.295 0.000 0.284 72 S C -1.003 173.625 174.600 0.047 0.000 1.192 72 S CA -1.267 57.051 58.200 0.197 0.000 1.070 72 S CB 1.365 64.668 63.200 0.170 0.000 1.004 72 S HN -0.308 8.107 8.310 0.175 0.000 0.493 73 C N 5.356 124.651 119.300 -0.008 0.000 2.499 73 C HA -0.122 4.325 4.460 -0.022 0.000 0.386 73 C C -0.686 174.248 174.990 -0.093 0.000 1.293 73 C CA -0.209 58.781 59.018 -0.047 0.000 1.884 73 C CB 0.871 28.567 27.740 -0.073 0.000 2.509 73 C HN 0.411 8.537 8.230 0.001 0.105 0.566 74 G N 7.437 116.190 108.800 -0.079 0.000 2.404 74 G HA2 0.294 4.268 3.960 -0.212 0.000 0.316 74 G HA3 0.294 4.193 3.960 -0.101 0.000 0.316 74 G C -2.003 172.793 174.900 -0.172 0.000 1.074 74 G CA -0.937 44.075 45.100 -0.146 0.000 0.989 74 G HN 0.214 8.487 8.290 -0.030 0.000 0.430 75 V N 7.926 127.621 119.914 -0.366 0.000 2.320 75 V HA 0.225 4.492 4.120 -0.058 -0.182 0.265 75 V C -0.608 175.444 176.094 -0.071 0.000 1.048 75 V CA -0.852 61.305 62.300 -0.238 0.000 0.865 75 V CB 0.036 31.623 31.823 -0.393 0.000 1.043 75 V HN 0.039 7.853 8.190 -0.626 0.000 0.474 76 S N 8.045 123.737 115.700 -0.014 0.000 2.489 76 S HA 0.435 4.981 4.470 -0.048 -0.105 0.277 76 S C -0.750 173.891 174.600 0.068 0.000 1.230 76 S CA -0.566 57.620 58.200 -0.024 0.000 1.053 76 S CB 0.614 63.754 63.200 -0.099 0.000 0.955 76 S HN 0.876 9.049 8.310 -0.043 0.111 0.488 77 Y N 0.020 120.363 120.300 0.071 0.000 2.659 77 Y HA 0.430 5.031 4.550 0.032 -0.032 0.333 77 Y C -2.572 173.318 175.900 -0.017 0.000 1.064 77 Y CA -2.780 55.343 58.100 0.039 0.000 1.141 77 Y CB 2.639 41.136 38.460 0.061 0.000 1.316 77 Y HN 0.895 8.809 8.280 -0.448 0.097 0.509 78 V N -0.562 119.447 119.914 0.159 0.000 2.612 78 V HA 0.231 4.283 4.120 -0.113 0.000 0.301 78 V C -0.581 175.547 176.094 0.057 0.000 1.059 78 V CA -1.096 61.214 62.300 0.017 0.000 0.886 78 V CB 2.582 34.396 31.823 -0.016 0.000 1.007 78 V HN -0.261 8.166 8.190 0.263 -0.079 0.426 79 V N 2.619 122.535 119.914 0.004 0.000 2.743 79 V HA 0.317 4.269 4.120 -0.280 0.000 0.301 79 V C -1.017 175.064 176.094 -0.023 0.000 1.057 79 V CA -1.429 60.783 62.300 -0.145 0.000 1.006 79 V CB 1.444 33.122 31.823 -0.241 0.000 1.024 79 V HN -0.037 8.154 8.190 0.002 0.000 0.473 80 Q N 2.529 122.360 119.800 0.051 0.000 2.387 80 Q HA -0.025 4.346 4.340 0.051 0.000 0.208 80 Q C -0.858 175.199 176.000 0.095 0.000 0.935 80 Q CA 0.954 56.808 55.803 0.084 0.000 0.891 80 Q CB 1.683 30.490 28.738 0.115 0.000 1.007 80 Q HN 0.277 8.604 8.270 0.095 0.000 0.548 81 E N -3.979 116.314 120.200 0.156 0.000 2.372 81 E HA 0.360 4.763 4.350 0.088 0.000 0.279 81 E C -2.652 174.051 176.600 0.171 0.000 0.946 81 E CA -3.130 53.345 56.400 0.126 0.000 0.769 81 E CB 1.742 31.499 29.700 0.095 0.000 1.230 81 E HN -0.290 8.220 8.360 0.250 0.000 0.442 82 P HA -0.416 4.123 4.420 0.126 -0.043 0.272 82 P C -0.591 176.781 177.300 0.121 0.000 1.210 82 P CA 0.486 63.654 63.100 0.114 0.000 0.789 82 P CB 0.454 32.195 31.700 0.068 0.000 0.849 83 G N -0.094 108.771 108.800 0.108 0.000 2.320 83 G HA2 -0.115 3.862 3.960 0.027 0.000 0.274 83 G HA3 -0.115 3.854 3.960 0.015 0.000 0.274 83 G C -2.919 172.021 174.900 0.066 0.000 1.324 83 G CA -0.094 45.038 45.100 0.052 0.000 0.957 83 G HN -0.407 7.949 8.290 0.109 0.000 0.481 84 D N 1.711 122.108 120.400 -0.004 0.000 2.477 84 D HA 0.287 4.967 4.640 0.067 0.000 0.239 84 D C -0.852 175.432 176.300 -0.027 0.000 1.102 84 D CA -1.016 52.993 54.000 0.016 0.000 0.901 84 D CB -0.027 40.768 40.800 -0.008 0.000 1.026 84 D HN 0.103 8.436 8.370 -0.062 0.000 0.515 85 Y N 3.505 123.794 120.300 -0.019 0.000 2.336 85 Y HA 0.030 4.738 4.550 -0.028 -0.175 0.331 85 Y C -0.277 175.600 175.900 -0.039 0.000 1.211 85 Y CA 1.078 59.154 58.100 -0.039 0.000 1.346 85 Y CB 1.718 40.135 38.460 -0.072 0.000 1.271 85 Y HN -0.516 7.931 8.280 0.279 0.000 0.538 86 E N 1.417 121.669 120.200 0.088 0.000 2.246 86 E HA 0.645 5.263 4.350 0.080 -0.220 0.266 86 E C -2.018 174.622 176.600 0.066 0.000 0.880 86 E CA -1.957 54.481 56.400 0.062 0.000 0.762 86 E CB 3.003 32.714 29.700 0.018 0.000 1.180 86 E HN 0.729 9.122 8.360 0.055 0.000 0.416 87 V N 4.596 124.552 119.914 0.069 0.000 2.769 87 V HA 0.530 4.887 4.120 0.057 -0.203 0.312 87 V C -2.066 174.089 176.094 0.102 0.000 1.061 87 V CA -2.888 59.448 62.300 0.059 0.000 0.931 87 V CB 4.218 36.031 31.823 -0.018 0.000 1.010 87 V HN -0.243 8.006 8.190 0.098 0.000 0.433 88 S N 6.734 122.492 115.700 0.097 0.000 2.718 88 S HA 0.307 4.858 4.470 0.136 0.000 0.294 88 S C -1.243 173.439 174.600 0.136 0.000 1.157 88 S CA -1.554 56.715 58.200 0.114 0.000 1.121 88 S CB 0.171 63.416 63.200 0.075 0.000 1.015 88 S HN -0.202 8.158 8.310 0.084 0.000 0.479 89 I N -0.136 120.539 120.570 0.176 0.000 2.359 89 I HA 0.931 5.446 4.170 0.163 -0.247 0.294 89 I C -1.750 174.483 176.117 0.195 0.000 0.987 89 I CA -1.405 60.006 61.300 0.185 0.000 1.225 89 I CB 2.152 40.284 38.000 0.219 0.000 1.366 89 I HN 0.269 8.600 8.210 0.202 0.000 0.466 90 K N 4.219 124.727 120.400 0.180 0.000 2.541 90 K HA 0.434 5.013 4.320 0.187 -0.147 0.250 90 K C -1.926 174.784 176.600 0.184 0.000 0.950 90 K CA -2.222 54.173 56.287 0.181 0.000 0.805 90 K CB 3.202 35.807 32.500 0.175 0.000 1.166 90 K HN -0.268 8.078 8.250 0.159 0.000 0.430 91 F N 6.527 126.499 119.950 0.037 0.000 2.464 91 F HA 0.057 4.749 4.527 0.015 -0.156 0.353 91 F C -0.430 175.376 175.800 0.011 0.000 1.191 91 F CA -0.235 57.775 58.000 0.016 0.000 1.147 91 F CB -0.854 38.148 39.000 0.004 0.000 1.294 91 F HN -0.261 8.214 8.300 0.291 0.000 0.583 92 N N 6.770 125.258 118.700 -0.354 0.000 2.815 92 N HA -0.281 4.303 4.740 -0.260 0.000 0.248 92 N C -1.205 174.255 175.510 -0.083 0.000 1.110 92 N CA 1.415 54.297 53.050 -0.280 0.000 0.699 92 N CB -0.593 37.668 38.487 -0.376 0.000 1.040 92 N HN 0.944 9.039 8.380 -0.305 0.102 0.555 93 D N -7.356 113.039 120.400 -0.010 0.000 3.059 93 D HA -0.205 4.505 4.640 0.116 0.000 0.208 93 D C -0.472 175.875 176.300 0.078 0.000 1.079 93 D CA 1.566 55.612 54.000 0.076 0.000 0.986 93 D CB -0.986 39.852 40.800 0.064 0.000 1.090 93 D HN -0.390 7.972 8.370 -0.012 0.000 0.428 94 E N -1.283 118.941 120.200 0.040 0.000 1.979 94 E HA 0.076 4.312 4.350 -0.191 0.000 0.285 94 E C -0.587 175.975 176.600 -0.064 0.000 1.188 94 E CA -0.878 55.492 56.400 -0.051 0.000 1.214 94 E CB -0.956 28.792 29.700 0.080 0.000 1.210 94 E HN 0.046 8.321 8.360 0.062 0.121 0.477 95 H N -0.107 119.011 119.070 0.081 0.000 3.082 95 H HA -0.037 4.781 4.556 0.095 -0.206 0.275 95 H C 0.755 176.126 175.328 0.072 0.000 1.032 95 H CA -0.994 55.100 56.048 0.077 0.000 1.477 95 H CB -0.895 28.897 29.762 0.050 0.000 1.520 95 H HN -0.483 7.544 8.280 -0.339 0.050 0.521 96 I N 0.136 120.778 120.570 0.120 0.000 2.892 96 I HA 0.037 4.229 4.170 0.037 0.000 0.287 96 I C 0.134 176.305 176.117 0.091 0.000 1.205 96 I CA -1.820 59.532 61.300 0.086 0.000 1.409 96 I CB -0.777 37.301 38.000 0.130 0.000 1.367 96 I HN -0.688 7.619 8.210 0.161 0.000 0.597 97 P HA -0.216 4.242 4.420 0.063 0.000 0.216 97 P C -0.385 176.858 177.300 -0.095 0.000 1.153 97 P CA 1.931 65.035 63.100 0.007 0.000 0.858 97 P CB -0.105 31.584 31.700 -0.019 0.000 0.789 98 D N -4.510 115.759 120.400 -0.218 0.000 2.116 98 D HA -0.271 3.991 4.640 -0.629 0.000 0.193 98 D C 0.563 176.632 176.300 -0.385 0.000 0.998 98 D CA 1.635 55.267 54.000 -0.614 0.000 0.836 98 D CB -0.193 39.800 40.800 -1.344 0.000 0.951 98 D HN 0.017 8.297 8.370 -0.146 0.002 0.449 99 S N 2.354 117.998 115.700 -0.093 0.000 2.544 99 S HA -0.133 4.626 4.470 0.088 -0.236 0.290 99 S C -1.819 172.778 174.600 -0.005 0.000 1.276 99 S CA -1.296 56.930 58.200 0.044 0.000 1.075 99 S CB 0.360 63.646 63.200 0.142 0.000 0.849 99 S HN -0.663 7.638 8.310 -0.016 0.000 0.494 100 P HA 0.136 4.784 4.420 0.064 -0.190 0.276 100 P C -1.170 176.139 177.300 0.015 0.000 1.264 100 P CA -0.598 62.515 63.100 0.022 0.000 0.769 100 P CB 0.234 31.937 31.700 0.006 0.000 0.840 101 F N 5.669 125.610 119.950 -0.016 0.000 2.426 101 F HA -0.026 4.552 4.527 -0.022 -0.064 0.309 101 F C -0.564 175.211 175.800 -0.042 0.000 1.246 101 F CA 0.868 58.847 58.000 -0.036 0.000 1.229 101 F CB 2.177 41.132 39.000 -0.074 0.000 1.255 101 F HN 0.481 8.928 8.300 0.244 0.000 0.558 102 V N 0.645 120.761 119.914 0.337 0.000 2.588 102 V HA 0.605 4.983 4.120 0.114 -0.191 0.304 102 V C -2.045 174.117 176.094 0.113 0.000 1.042 102 V CA -1.896 60.499 62.300 0.158 0.000 0.877 102 V CB 2.554 34.441 31.823 0.107 0.000 0.996 102 V HN 0.125 8.684 8.190 0.614 0.000 0.425 103 V N 6.971 126.925 119.914 0.066 0.000 2.315 103 V HA 0.451 4.563 4.120 -0.015 0.000 0.265 103 V C -2.521 173.621 176.094 0.080 0.000 1.019 103 V CA -3.972 58.333 62.300 0.009 0.000 0.824 103 V CB 0.884 32.632 31.823 -0.124 0.000 1.072 103 V HN 0.823 8.962 8.190 0.098 0.110 0.448 104 P HA 0.150 4.843 4.420 0.105 -0.209 0.264 104 P C -0.998 176.352 177.300 0.084 0.000 1.229 104 P CA -0.834 62.316 63.100 0.084 0.000 0.780 104 P CB -0.178 31.557 31.700 0.059 0.000 0.808 105 V N 5.760 125.745 119.914 0.118 0.000 2.644 105 V HA 0.063 4.384 4.120 0.066 -0.161 0.295 105 V C -1.173 174.966 176.094 0.075 0.000 1.053 105 V CA -1.027 61.328 62.300 0.093 0.000 0.987 105 V CB 1.608 33.502 31.823 0.119 0.000 1.006 105 V HN -0.319 7.972 8.190 0.168 0.000 0.472 106 A N 5.537 128.389 122.820 0.053 0.000 2.374 106 A HA 0.491 4.838 4.320 0.045 0.000 0.305 106 A C -1.963 175.641 177.584 0.034 0.000 1.053 106 A CA -0.892 51.170 52.037 0.042 0.000 0.726 106 A CB 2.506 21.526 19.000 0.033 0.000 1.229 106 A HN 1.055 9.112 8.150 0.046 0.121 0.431 107 S N 4.118 119.838 115.700 0.032 0.000 2.464 107 S HA 0.056 4.540 4.470 0.023 0.000 0.313 107 S C 0.211 174.823 174.600 0.019 0.000 1.078 107 S CA -0.195 58.021 58.200 0.026 0.000 1.096 107 S CB -0.457 62.760 63.200 0.028 0.000 1.032 107 S HN 0.426 8.757 8.310 0.035 0.000 0.498 108 L N 2.618 123.850 121.223 0.015 0.000 4.668 108 L HA -0.311 4.035 4.340 0.010 0.000 0.439 108 L C 0.443 177.320 176.870 0.013 0.000 1.120 108 L CA 1.365 56.212 54.840 0.012 0.000 0.961 108 L CB -1.019 41.046 42.059 0.010 0.000 1.918 108 L HN 0.335 8.574 8.230 0.015 0.000 0.926 109 S N -0.669 115.041 115.700 0.017 0.000 2.497 109 S HA -0.093 4.386 4.470 0.014 0.000 0.221 109 S C 0.825 175.435 174.600 0.017 0.000 1.037 109 S CA 1.239 59.449 58.200 0.017 0.000 0.920 109 S CB 0.081 63.293 63.200 0.020 0.000 0.800 109 S HN -0.510 7.793 8.310 0.019 0.018 0.505 110 D N -3.820 116.592 120.400 0.019 0.000 3.070 110 D HA -0.257 4.394 4.640 0.020 0.000 0.220 110 D C -1.699 174.614 176.300 0.021 0.000 1.176 110 D CA 1.625 55.636 54.000 0.018 0.000 0.924 110 D CB -0.118 40.691 40.800 0.014 0.000 1.124 110 D HN 0.051 8.433 8.370 0.020 0.000 0.411 111 D N -8.833 111.580 120.400 0.022 0.000 1.756 111 D HA -0.122 4.533 4.640 0.025 0.000 0.648 111 D C -1.339 174.976 176.300 0.025 0.000 0.769 111 D CA 0.306 54.319 54.000 0.023 0.000 1.133 111 D CB -0.319 40.492 40.800 0.018 0.000 1.444 111 D HN -0.270 8.017 8.370 0.023 0.097 0.482 112 A N 0.656 123.490 122.820 0.024 0.000 2.018 112 A HA -0.486 3.847 4.320 0.022 0.000 0.263 112 A C -0.621 176.975 177.584 0.020 0.000 1.361 112 A CA 0.958 53.010 52.037 0.024 0.000 0.737 112 A CB -1.419 17.600 19.000 0.032 0.000 1.189 112 A HN -0.010 8.046 8.150 0.022 0.107 0.304 113 R N -0.053 120.457 120.500 0.016 0.000 2.490 113 R HA -0.013 4.335 4.340 0.013 0.000 0.278 113 R C 0.752 177.059 176.300 0.011 0.000 1.069 113 R CA -0.975 55.133 56.100 0.013 0.000 1.080 113 R CB 1.642 31.948 30.300 0.011 0.000 1.030 113 R HN -0.489 7.867 8.270 0.015 -0.077 0.491 114 R N 4.327 124.832 120.500 0.009 0.000 2.343 114 R HA -0.144 4.277 4.340 0.007 -0.077 0.202 114 R C -0.590 175.714 176.300 0.006 0.000 1.023 114 R CA 2.279 58.383 56.100 0.007 0.000 1.084 114 R CB -0.841 29.462 30.300 0.005 0.000 0.956 114 R HN 0.564 8.839 8.270 0.009 0.000 0.478 115 L N -5.428 115.799 121.223 0.007 0.000 2.854 115 L HA 0.111 4.454 4.340 0.005 0.000 0.249 115 L C 0.620 177.494 176.870 0.006 0.000 1.091 115 L CA 0.862 55.705 54.840 0.006 0.000 0.935 115 L CB 0.216 42.278 42.059 0.005 0.000 1.367 115 L HN -0.332 7.747 8.230 0.008 0.156 0.524 116 T N 0.636 115.194 114.554 0.008 0.000 3.207 116 T HA -0.125 4.229 4.350 0.007 0.000 0.229 116 T C 0.867 175.573 174.700 0.009 0.000 0.999 116 T CA 2.067 64.172 62.100 0.008 0.000 1.386 116 T CB 0.184 69.058 68.868 0.009 0.000 1.130 116 T HN -0.690 7.455 8.240 0.009 0.101 0.435 117 V N 1.074 120.995 119.914 0.011 0.000 3.026 117 V HA -0.174 3.953 4.120 0.012 0.000 0.265 117 V C 0.286 176.386 176.094 0.011 0.000 1.121 117 V CA 1.734 64.041 62.300 0.013 0.000 1.142 117 V CB -0.278 31.555 31.823 0.016 0.000 0.730 117 V HN -0.275 7.923 8.190 0.012 0.000 0.503 118 T N 1.407 115.967 114.554 0.009 0.000 3.473 118 T HA -0.429 4.054 4.350 0.006 -0.129 0.403 118 T C -0.780 173.924 174.700 0.007 0.000 0.768 118 T CA 0.894 62.998 62.100 0.007 0.000 2.009 118 T CB -0.786 68.085 68.868 0.006 0.000 1.715 118 T HN -0.412 7.836 8.240 0.009 -0.002 0.666 119 S N 0.000 115.705 115.700 0.008 0.000 2.498 119 S HA 0.000 4.474 4.470 0.007 0.000 0.327 119 S CA 0.000 58.204 58.200 0.007 0.000 1.107 119 S CB 0.000 63.202 63.200 0.003 0.000 0.593 119 S HN 0.000 8.315 8.310 0.009 0.000 0.517