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 1vwm_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 4.133 4.320 -0.312 0.000 0.244 13 A C 0.000 177.516 177.584 -0.113 0.000 1.274 13 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 13 A CB 0.000 19.086 19.000 0.144 0.000 0.831 14 E N -0.581 119.490 120.200 -0.216 0.000 3.858 14 E HA -0.573 3.484 4.350 -0.489 0.000 0.304 14 E C 0.885 177.379 176.600 -0.177 0.000 1.347 14 E CA 3.140 59.420 56.400 -0.200 0.000 1.913 14 E CB -0.652 29.106 29.700 0.096 0.000 1.712 14 E HN 0.492 8.671 8.360 -0.301 0.000 0.299 15 A N 0.750 123.528 122.820 -0.069 0.000 1.883 15 A HA -0.276 4.006 4.320 -0.063 0.000 0.217 15 A C 1.555 179.093 177.584 -0.075 0.000 1.186 15 A CA 2.434 54.438 52.037 -0.056 0.000 0.624 15 A CB -0.532 18.460 19.000 -0.013 0.000 0.822 15 A HN -0.073 8.066 8.150 -0.018 0.000 0.444 16 G N -3.215 105.549 108.800 -0.059 0.000 2.462 16 G HA2 -0.216 3.779 3.960 0.058 0.000 0.220 16 G HA3 -0.216 3.813 3.960 0.116 0.000 0.220 16 G C 1.100 175.935 174.900 -0.109 0.000 1.121 16 G CA 1.172 46.270 45.100 -0.003 0.000 0.758 16 G HN 0.075 8.285 8.290 -0.035 0.059 0.559 17 I N 1.153 121.511 120.570 -0.352 0.000 2.480 17 I HA -0.207 3.880 4.170 -0.137 0.000 0.251 17 I C -0.088 176.030 176.117 0.001 0.000 1.124 17 I CA 1.781 62.903 61.300 -0.297 0.000 1.444 17 I CB 0.444 38.063 38.000 -0.634 0.000 1.098 17 I HN -0.705 7.116 8.210 -0.376 0.164 0.428 18 T N 2.017 116.502 114.554 -0.115 0.000 2.934 18 T HA -0.362 4.149 4.350 -0.088 -0.214 0.306 18 T C 0.139 174.773 174.700 -0.110 0.000 1.042 18 T CA 3.280 65.324 62.100 -0.093 0.000 1.145 18 T CB 0.037 68.841 68.868 -0.107 0.000 0.982 18 T HN -0.579 7.553 8.240 -0.179 0.000 0.544 19 G N 6.103 114.814 108.800 -0.149 0.000 2.325 19 G HA2 -0.123 3.694 3.960 -0.237 0.000 0.285 19 G HA3 -0.123 3.602 3.960 -0.391 0.000 0.285 19 G C -2.994 171.660 174.900 -0.410 0.000 1.303 19 G CA -0.157 44.765 45.100 -0.296 0.000 0.970 19 G HN 0.228 8.451 8.290 -0.112 0.000 0.490 20 T N 2.230 116.426 114.554 -0.597 0.000 2.829 20 T HA 0.717 4.905 4.350 -0.575 -0.182 0.282 20 T C -0.693 173.351 174.700 -1.092 0.000 0.990 20 T CA 0.112 61.788 62.100 -0.708 0.000 1.028 20 T CB 1.661 70.196 68.868 -0.555 0.000 0.951 20 T HN 0.080 7.980 8.240 -0.566 0.000 0.460 21 W N 4.587 125.285 121.300 -1.004 0.000 2.819 21 W HA 0.502 5.024 4.660 -0.515 -0.171 0.337 21 W C -1.649 174.444 176.519 -0.710 0.000 1.077 21 W CA -1.472 55.355 57.345 -0.863 0.000 1.226 21 W CB 3.707 32.334 29.460 -1.387 0.000 1.419 21 W HN 0.782 8.462 8.180 -0.833 0.000 0.502 22 Y N -0.596 119.852 120.300 0.247 0.000 2.499 22 Y HA 0.900 5.784 4.550 0.208 -0.209 0.347 22 Y C -0.671 175.396 175.900 0.277 0.000 0.987 22 Y CA -2.098 56.137 58.100 0.224 0.000 1.044 22 Y CB 3.152 41.663 38.460 0.084 0.000 1.245 22 Y HN 0.987 9.497 8.280 0.384 0.000 0.461 23 N N 0.081 118.956 118.700 0.292 0.000 2.563 23 N HA 0.644 5.506 4.740 -0.122 -0.195 0.288 23 N C 1.837 177.379 175.510 0.053 0.000 1.246 23 N CA -2.917 50.103 53.050 -0.050 0.000 0.946 23 N CB 1.669 39.933 38.487 -0.371 0.000 1.213 23 N HN -0.205 8.369 8.380 0.324 0.000 0.578 24 Q N -2.203 117.608 119.800 0.018 0.000 2.439 24 Q HA -0.149 4.225 4.340 0.056 0.000 0.211 24 Q C 0.659 176.694 176.000 0.059 0.000 0.978 24 Q CA 2.447 58.281 55.803 0.051 0.000 0.897 24 Q CB -0.440 28.330 28.738 0.053 0.000 0.956 24 Q HN 0.466 8.715 8.270 -0.036 0.000 0.483 25 L N -4.959 116.308 121.223 0.074 0.000 2.556 25 L HA 0.090 4.466 4.340 0.061 0.000 0.226 25 L C 0.627 177.548 176.870 0.087 0.000 1.089 25 L CA -0.153 54.733 54.840 0.077 0.000 0.864 25 L CB 0.824 42.937 42.059 0.090 0.000 1.067 25 L HN -0.428 8.061 8.230 0.077 -0.213 0.477 26 G N -3.949 104.920 108.800 0.115 0.000 2.336 26 G HA2 -0.264 3.768 3.960 0.121 0.000 0.194 26 G HA3 -0.264 3.751 3.960 0.091 0.000 0.194 26 G C -0.451 174.552 174.900 0.171 0.000 0.999 26 G CA -0.518 44.657 45.100 0.125 0.000 0.669 26 G HN -0.355 8.199 8.290 0.130 -0.186 0.482 27 S N 4.381 120.183 115.700 0.170 0.000 2.558 27 S HA -0.173 4.453 4.470 0.086 -0.103 0.287 27 S C -0.777 173.871 174.600 0.081 0.000 1.321 27 S CA 2.294 60.564 58.200 0.116 0.000 1.048 27 S CB 0.606 63.936 63.200 0.218 0.000 0.844 27 S HN -0.414 8.079 8.310 0.173 -0.079 0.512 28 T N 3.580 118.068 114.554 -0.110 0.000 2.876 28 T HA 0.977 5.443 4.350 -0.152 -0.207 0.289 28 T C -1.645 172.872 174.700 -0.304 0.000 1.014 28 T CA -0.867 61.130 62.100 -0.170 0.000 0.986 28 T CB 2.945 71.754 68.868 -0.098 0.000 1.021 28 T HN 0.160 8.283 8.240 -0.195 0.000 0.458 29 F N 4.007 123.705 119.950 -0.421 0.000 2.569 29 F HA 0.951 5.428 4.527 -0.396 -0.188 0.312 29 F C -3.224 172.381 175.800 -0.326 0.000 1.109 29 F CA -2.875 54.864 58.000 -0.436 0.000 0.919 29 F CB 3.421 42.070 39.000 -0.585 0.000 1.211 29 F HN 0.733 8.794 8.300 -0.399 0.000 0.446 30 I N 3.420 123.961 120.570 -0.049 0.000 2.418 30 I HA 0.691 4.936 4.170 -0.194 -0.192 0.287 30 I C -1.436 174.658 176.117 -0.039 0.000 1.008 30 I CA -1.341 59.893 61.300 -0.110 0.000 1.104 30 I CB 2.199 40.127 38.000 -0.120 0.000 1.264 30 I HN 0.723 8.929 8.210 -0.007 0.000 0.438 31 V N 3.670 123.563 119.914 -0.035 0.000 3.040 31 V HA 0.954 5.230 4.120 -0.082 -0.205 0.312 31 V C -1.016 175.030 176.094 -0.080 0.000 1.115 31 V CA -2.943 59.321 62.300 -0.061 0.000 0.998 31 V CB 3.286 35.064 31.823 -0.075 0.000 1.042 31 V HN 0.691 8.850 8.190 -0.052 0.000 0.433 32 T N 4.685 119.186 114.554 -0.087 0.000 2.840 32 T HA 0.261 4.558 4.350 -0.088 0.000 0.287 32 T C -1.944 172.699 174.700 -0.093 0.000 0.991 32 T CA -0.438 61.614 62.100 -0.080 0.000 0.964 32 T CB 1.777 70.613 68.868 -0.054 0.000 0.954 32 T HN 0.283 8.470 8.240 -0.088 0.000 0.438 33 A N 7.792 130.528 122.820 -0.139 0.000 2.249 33 A HA 0.763 5.172 4.320 -0.144 -0.176 0.314 33 A C -0.965 176.619 177.584 0.001 0.000 1.290 33 A CA -1.929 49.982 52.037 -0.209 0.000 0.893 33 A CB 1.303 19.932 19.000 -0.617 0.000 1.165 33 A HN 0.425 8.491 8.150 -0.140 0.000 0.530 34 G N 1.235 110.123 108.800 0.147 0.000 2.451 34 G HA2 0.252 4.255 3.960 0.072 0.000 0.303 34 G HA3 0.252 4.268 3.960 0.094 0.000 0.303 34 G C 0.119 175.133 174.900 0.190 0.000 1.166 34 G CA -1.439 43.737 45.100 0.128 0.000 0.884 34 G HN 0.453 8.747 8.290 0.195 0.113 0.514 35 A N 2.324 125.207 122.820 0.106 0.000 1.929 35 A HA -0.333 4.223 4.320 0.098 -0.177 0.221 35 A C 0.750 178.355 177.584 0.035 0.000 1.211 35 A CA 2.663 54.746 52.037 0.077 0.000 0.657 35 A CB -0.529 18.494 19.000 0.038 0.000 0.827 35 A HN 0.549 8.743 8.150 0.073 0.000 0.462 36 D N -2.910 117.499 120.400 0.014 0.000 2.889 36 D HA -0.041 4.555 4.640 -0.074 0.000 0.243 36 D C 0.014 176.246 176.300 -0.113 0.000 1.270 36 D CA -0.023 53.947 54.000 -0.048 0.000 0.838 36 D CB -1.341 39.444 40.800 -0.026 0.000 1.040 36 D HN -0.139 8.245 8.370 0.034 0.007 0.480 37 G N -1.452 107.201 108.800 -0.245 0.000 2.162 37 G HA2 -0.491 2.676 3.960 -1.429 0.000 0.260 37 G HA3 -0.491 3.236 3.960 -0.387 0.000 0.260 37 G C -1.620 173.283 174.900 0.005 0.000 0.976 37 G CA 0.500 45.321 45.100 -0.466 0.000 0.655 37 G HN -0.178 7.918 8.290 -0.203 0.073 0.533 38 A N -0.631 122.278 122.820 0.148 0.000 2.302 38 A HA 0.435 4.825 4.320 0.116 0.000 0.285 38 A C -1.843 175.865 177.584 0.207 0.000 1.105 38 A CA -1.154 50.972 52.037 0.149 0.000 0.816 38 A CB 2.339 21.387 19.000 0.080 0.000 1.067 38 A HN -0.747 7.435 8.150 0.134 0.048 0.489 39 L N 1.996 123.292 121.223 0.122 0.000 2.406 39 L HA 0.876 5.389 4.340 -0.011 -0.180 0.272 39 L C -1.052 175.810 176.870 -0.014 0.000 0.980 39 L CA -1.097 53.761 54.840 0.029 0.000 0.831 39 L CB 3.966 46.042 42.059 0.029 0.000 1.253 39 L HN -0.007 8.284 8.230 0.101 0.000 0.406 40 T N 0.780 115.306 114.554 -0.047 0.000 2.909 40 T HA 0.842 5.319 4.350 -0.045 -0.154 0.299 40 T C -0.819 173.836 174.700 -0.076 0.000 1.073 40 T CA -2.276 59.795 62.100 -0.048 0.000 0.999 40 T CB 3.264 72.118 68.868 -0.022 0.000 1.098 40 T HN 0.423 8.628 8.240 -0.058 0.000 0.477 41 G N 0.197 108.953 108.800 -0.075 0.000 2.360 41 G HA2 0.318 4.245 3.960 -0.055 0.000 0.276 41 G HA3 0.318 4.422 3.960 -0.096 -0.201 0.276 41 G C -2.553 172.317 174.900 -0.050 0.000 1.256 41 G CA 0.993 46.050 45.100 -0.072 0.000 0.890 41 G HN -0.205 8.048 8.290 -0.061 0.000 0.486 42 T N -2.054 112.481 114.554 -0.032 0.000 2.900 42 T HA 0.834 5.364 4.350 0.047 -0.152 0.303 42 T C -2.610 172.134 174.700 0.073 0.000 1.142 42 T CA -1.728 60.389 62.100 0.030 0.000 1.007 42 T CB 3.588 72.472 68.868 0.027 0.000 1.156 42 T HN 0.121 8.337 8.240 -0.040 0.000 0.490 43 Y N 2.545 122.869 120.300 0.040 0.000 2.393 43 Y HA 0.510 5.268 4.550 0.100 -0.149 0.341 43 Y C -2.486 173.562 175.900 0.246 0.000 0.988 43 Y CA -1.865 56.307 58.100 0.119 0.000 1.078 43 Y CB 3.709 42.225 38.460 0.094 0.000 1.203 43 Y HN 0.680 9.125 8.280 0.276 0.000 0.453 44 E N 5.891 126.127 120.200 0.060 0.000 2.272 44 E HA 0.871 5.617 4.350 0.341 -0.192 0.269 44 E C -0.372 176.345 176.600 0.196 0.000 0.877 44 E CA -2.363 54.151 56.400 0.191 0.000 0.755 44 E CB 4.493 34.227 29.700 0.057 0.000 1.192 44 E HN 0.760 8.896 8.360 -0.374 0.000 0.422 45 S N 3.180 119.075 115.700 0.325 0.000 2.632 45 S HA 0.149 4.818 4.470 0.330 0.000 0.267 45 S C -0.136 174.556 174.600 0.152 0.000 1.193 45 S CA 0.147 58.513 58.200 0.276 0.000 1.003 45 S CB 1.019 64.381 63.200 0.270 0.000 1.073 45 S HN 0.187 8.715 8.310 0.363 0.000 0.553 46 A N -0.124 122.770 122.820 0.122 0.000 2.346 46 A HA 0.006 4.377 4.320 0.084 0.000 0.252 46 A C 0.393 178.017 177.584 0.066 0.000 1.089 46 A CA 1.070 53.157 52.037 0.083 0.000 0.797 46 A CB 0.182 19.221 19.000 0.065 0.000 1.047 46 A HN 0.178 8.402 8.150 0.124 0.000 0.494 47 V N -3.853 116.089 119.914 0.047 0.000 0.476 47 V HA -0.347 3.787 4.120 0.023 0.000 0.092 47 V C 0.626 176.736 176.094 0.027 0.000 2.421 47 V CA 1.306 63.624 62.300 0.030 0.000 3.656 47 V CB -1.064 30.775 31.823 0.027 0.000 0.936 47 V HN 0.322 8.540 8.190 0.046 0.000 0.982 48 G N 2.167 110.988 108.800 0.035 0.000 2.204 48 G HA2 -0.363 3.619 3.960 0.037 0.000 0.244 48 G HA3 -0.363 3.614 3.960 0.028 0.000 0.244 48 G C -0.883 174.017 174.900 -0.000 0.000 1.062 48 G CA 0.010 45.126 45.100 0.027 0.000 0.798 48 G HN -0.096 8.151 8.290 0.048 0.072 0.496 49 N N -2.198 116.493 118.700 -0.015 0.000 2.524 49 N HA 0.018 4.736 4.740 -0.037 0.000 0.283 49 N C 0.878 176.334 175.510 -0.091 0.000 1.142 49 N CA -1.152 51.869 53.050 -0.050 0.000 0.984 49 N CB 0.539 38.989 38.487 -0.061 0.000 1.155 49 N HN -0.828 7.551 8.380 -0.002 0.000 0.467 50 A N 0.637 123.397 122.820 -0.099 0.000 1.941 50 A HA -0.343 3.931 4.320 -0.076 0.000 0.233 50 A C 0.298 177.768 177.584 -0.190 0.000 1.649 50 A CA 2.585 54.549 52.037 -0.121 0.000 0.726 50 A CB -0.292 18.637 19.000 -0.119 0.000 0.843 50 A HN 0.503 8.609 8.150 -0.074 0.000 0.511 51 E N -1.436 118.555 120.200 -0.349 0.000 3.132 51 E HA 0.026 4.255 4.350 -0.265 -0.038 0.241 51 E C -1.013 175.357 176.600 -0.382 0.000 1.196 51 E CA -0.139 56.000 56.400 -0.434 0.000 0.869 51 E CB 0.530 29.806 29.700 -0.706 0.000 1.387 51 E HN -0.206 7.918 8.360 -0.383 0.006 0.393 52 S N 0.697 116.296 115.700 -0.168 0.000 2.741 52 S HA 0.327 4.839 4.470 0.069 0.000 0.247 52 S C -1.099 173.556 174.600 0.091 0.000 1.050 52 S CA -0.485 57.741 58.200 0.042 0.000 1.025 52 S CB 1.326 64.588 63.200 0.104 0.000 0.897 52 S HN 0.070 8.309 8.310 -0.118 0.000 0.508 53 R N 0.803 121.209 120.500 -0.157 0.000 2.346 53 R HA 0.665 5.342 4.340 0.168 -0.236 0.311 53 R C -1.292 174.838 176.300 -0.284 0.000 0.983 53 R CA -0.695 55.376 56.100 -0.049 0.000 0.880 53 R CB 1.669 31.937 30.300 -0.054 0.000 1.100 53 R HN -0.581 7.386 8.270 -0.278 0.135 0.453 54 Y N 1.221 121.612 120.300 0.152 0.000 2.545 54 Y HA 0.209 4.807 4.550 0.080 0.000 0.348 54 Y C -0.949 174.965 175.900 0.023 0.000 1.002 54 Y CA -1.398 56.752 58.100 0.082 0.000 1.039 54 Y CB 3.479 41.964 38.460 0.041 0.000 1.271 54 Y HN 0.545 9.067 8.280 0.403 0.000 0.467 55 V N 1.628 121.620 119.914 0.131 0.000 2.686 55 V HA 0.042 4.317 4.120 0.038 -0.132 0.295 55 V C -0.571 175.527 176.094 0.008 0.000 1.055 55 V CA 1.235 63.563 62.300 0.047 0.000 1.050 55 V CB 0.331 32.169 31.823 0.025 0.000 0.984 55 V HN 0.763 9.039 8.190 0.144 0.000 0.482 56 L N 2.226 123.439 121.223 -0.018 0.000 2.370 56 L HA 1.079 5.605 4.340 -0.007 -0.190 0.266 56 L C -1.463 175.389 176.870 -0.031 0.000 1.002 56 L CA -1.671 53.148 54.840 -0.034 0.000 0.818 56 L CB 4.181 46.154 42.059 -0.143 0.000 1.325 56 L HN 0.302 8.518 8.230 -0.023 0.000 0.418 57 T N 1.829 116.395 114.554 0.021 0.000 2.933 57 T HA 0.683 5.193 4.350 0.003 -0.158 0.305 57 T C -1.401 173.356 174.700 0.096 0.000 1.092 57 T CA -1.432 60.686 62.100 0.029 0.000 1.008 57 T CB 2.281 71.161 68.868 0.019 0.000 1.102 57 T HN -0.066 8.213 8.240 0.065 0.000 0.469 58 G N 3.194 112.054 108.800 0.100 0.000 2.619 58 G HA2 0.668 4.712 3.960 0.140 0.000 0.305 58 G HA3 0.668 4.914 3.960 0.241 -0.142 0.305 58 G C -3.039 171.943 174.900 0.137 0.000 1.330 58 G CA 0.565 45.759 45.100 0.157 0.000 0.789 58 G HN 0.362 8.692 8.290 0.067 0.000 0.487 59 R N -3.485 117.113 120.500 0.162 0.000 2.740 59 R HA 1.149 5.804 4.340 0.179 -0.208 0.273 59 R C -1.645 174.794 176.300 0.231 0.000 0.998 59 R CA -2.397 53.798 56.100 0.158 0.000 0.900 59 R CB 4.889 35.232 30.300 0.071 0.000 1.223 59 R HN 0.191 8.569 8.270 0.179 0.000 0.466 60 Y N -2.280 118.042 120.300 0.037 0.000 2.644 60 Y HA 0.622 5.330 4.550 0.057 -0.124 0.338 60 Y C -2.051 173.869 175.900 0.033 0.000 1.119 60 Y CA -2.682 55.443 58.100 0.041 0.000 1.060 60 Y CB 2.517 40.991 38.460 0.023 0.000 1.294 60 Y HN 0.480 8.709 8.280 0.089 0.104 0.472 61 D N 0.560 120.948 120.400 -0.020 0.000 2.339 61 D HA 0.161 4.700 4.640 -0.169 0.000 0.241 61 D C 0.150 176.310 176.300 -0.234 0.000 1.183 61 D CA -1.429 52.502 54.000 -0.115 0.000 0.859 61 D CB 0.651 41.469 40.800 0.031 0.000 1.067 61 D HN 0.110 8.606 8.370 0.210 0.000 0.484 62 S N 3.805 119.242 115.700 -0.437 0.000 2.562 62 S HA -0.139 4.190 4.470 -0.235 0.000 0.221 62 S C -0.547 174.021 174.600 -0.054 0.000 0.975 62 S CA 1.084 59.090 58.200 -0.323 0.000 0.918 62 S CB 0.211 63.173 63.200 -0.397 0.000 0.772 62 S HN 0.177 8.241 8.310 -0.410 0.000 0.531 63 A N 1.930 124.727 122.820 -0.038 0.000 3.159 63 A HA 0.423 4.760 4.320 0.029 0.000 0.330 63 A C -3.324 174.277 177.584 0.027 0.000 1.032 63 A CA -2.833 49.209 52.037 0.007 0.000 0.841 63 A CB 0.301 19.297 19.000 -0.007 0.000 1.093 63 A HN -0.389 7.927 8.150 -0.067 -0.206 0.478 64 P HA 0.135 4.793 4.420 0.062 -0.201 0.275 64 P C -0.997 176.341 177.300 0.062 0.000 1.266 64 P CA -0.772 62.373 63.100 0.076 0.000 0.793 64 P CB 1.524 33.299 31.700 0.125 0.000 1.074 65 A N -1.340 121.515 122.820 0.058 0.000 2.386 65 A HA -0.038 4.305 4.320 0.039 0.000 0.248 65 A C 0.846 178.460 177.584 0.051 0.000 1.082 65 A CA 0.489 52.554 52.037 0.046 0.000 0.789 65 A CB 0.632 19.655 19.000 0.039 0.000 1.025 65 A HN 0.139 8.326 8.150 0.063 0.000 0.490 66 T N -2.725 111.854 114.554 0.042 0.000 3.113 66 T HA -0.080 4.299 4.350 0.048 0.000 0.256 66 T C 0.109 174.831 174.700 0.036 0.000 1.131 66 T CA 0.794 62.918 62.100 0.041 0.000 1.074 66 T CB 0.170 69.058 68.868 0.034 0.000 0.944 66 T HN 0.476 8.783 8.240 0.035 -0.045 0.516 67 D N 1.022 121.442 120.400 0.034 0.000 2.440 67 D HA -0.064 4.591 4.640 0.026 0.000 0.269 67 D C 0.731 177.050 176.300 0.031 0.000 1.249 67 D CA -1.262 52.755 54.000 0.029 0.000 1.055 67 D CB 0.165 40.980 40.800 0.024 0.000 1.104 67 D HN -0.615 7.863 8.370 0.035 -0.087 0.561 68 G N -3.105 105.711 108.800 0.026 0.000 3.455 68 G HA2 -0.068 3.908 3.960 0.028 0.000 0.250 68 G HA3 -0.068 3.903 3.960 0.019 0.000 0.250 68 G C -0.640 174.275 174.900 0.025 0.000 1.071 68 G CA -0.181 44.934 45.100 0.024 0.000 1.812 68 G HN 0.041 8.344 8.290 0.022 0.000 0.643 69 S N 0.810 116.531 115.700 0.034 0.000 2.687 69 S HA 0.044 4.532 4.470 0.030 0.000 0.283 69 S C -0.462 174.167 174.600 0.047 0.000 1.170 69 S CA 0.465 58.688 58.200 0.038 0.000 1.008 69 S CB 2.411 65.636 63.200 0.043 0.000 1.026 69 S HN -0.286 8.033 8.310 0.040 0.015 0.541 70 G N -0.333 108.497 108.800 0.050 0.000 2.528 70 G HA2 0.303 4.352 3.960 0.040 0.000 0.289 70 G HA3 0.303 4.464 3.960 0.054 -0.169 0.289 70 G C -1.376 173.596 174.900 0.120 0.000 1.192 70 G CA -0.626 44.512 45.100 0.064 0.000 0.921 70 G HN -0.195 8.191 8.290 0.046 -0.069 0.512 71 T N 4.017 118.686 114.554 0.193 0.000 2.743 71 T HA 0.110 4.571 4.350 0.185 0.000 0.292 71 T C -0.692 174.136 174.700 0.213 0.000 0.972 71 T CA 0.617 62.858 62.100 0.235 0.000 0.967 71 T CB 0.945 70.026 68.868 0.355 0.000 0.926 71 T HN 0.064 8.434 8.240 0.216 0.000 0.459 72 A N 8.625 131.542 122.820 0.162 0.000 2.425 72 A HA 0.523 5.098 4.320 0.140 -0.171 0.249 72 A C -1.456 176.233 177.584 0.175 0.000 1.084 72 A CA -0.497 51.626 52.037 0.142 0.000 0.781 72 A CB 0.944 20.002 19.000 0.097 0.000 1.019 72 A HN 0.749 8.982 8.150 0.139 0.000 0.490 73 L N -4.669 116.659 121.223 0.175 0.000 2.765 73 L HA 1.050 5.637 4.340 0.199 -0.128 0.263 73 L C -1.529 175.441 176.870 0.166 0.000 1.068 73 L CA -1.432 53.532 54.840 0.206 0.000 0.903 73 L CB 3.759 45.973 42.059 0.259 0.000 1.512 73 L HN 0.582 8.905 8.230 0.154 0.000 0.404 74 G N -4.133 104.783 108.800 0.193 0.000 2.632 74 G HA2 0.700 4.777 3.960 -0.045 0.000 0.292 74 G HA3 0.700 4.655 3.960 0.034 0.025 0.292 74 G C -3.414 171.618 174.900 0.221 0.000 1.465 74 G CA 0.838 45.991 45.100 0.089 0.000 0.824 74 G HN -0.261 8.174 8.290 0.241 0.000 0.509 75 W N -3.195 118.123 121.300 0.030 0.000 3.074 75 W HA 0.726 5.471 4.660 -0.024 -0.100 0.332 75 W C -3.086 173.473 176.519 0.066 0.000 1.253 75 W CA -1.805 55.527 57.345 -0.023 0.000 1.180 75 W CB 2.200 31.545 29.460 -0.192 0.000 1.445 75 W HN 0.328 8.326 8.180 -0.304 0.000 0.573 76 T N 1.300 115.976 114.554 0.203 0.000 2.893 76 T HA 0.882 5.460 4.350 0.049 -0.198 0.291 76 T C -1.467 173.276 174.700 0.071 0.000 1.028 76 T CA -0.480 61.672 62.100 0.086 0.000 0.995 76 T CB 3.038 71.907 68.868 0.002 0.000 1.051 76 T HN 0.676 9.059 8.240 0.239 0.000 0.470 77 V N 4.150 124.005 119.914 -0.099 0.000 2.686 77 V HA 0.391 4.506 4.120 -0.258 -0.149 0.306 77 V C -2.317 173.368 176.094 -0.682 0.000 1.065 77 V CA -1.394 60.661 62.300 -0.409 0.000 0.894 77 V CB 4.025 35.402 31.823 -0.743 0.000 1.004 77 V HN 0.543 8.653 8.190 -0.133 0.000 0.424 78 A N 4.785 127.295 122.820 -0.516 0.000 2.276 78 A HA 0.565 4.784 4.320 -0.366 -0.118 0.316 78 A C -0.108 177.210 177.584 -0.443 0.000 1.229 78 A CA -1.736 50.080 52.037 -0.368 0.000 0.851 78 A CB 1.695 20.611 19.000 -0.140 0.000 1.165 78 A HN 0.673 8.611 8.150 -0.353 0.000 0.513 79 W N 5.383 126.613 121.300 -0.117 0.000 1.395 79 W HA -0.076 4.198 4.660 -0.643 0.000 0.451 79 W C -1.477 175.084 176.519 0.071 0.000 0.619 79 W CA -1.319 55.872 57.345 -0.257 0.000 2.212 79 W CB -0.723 28.554 29.460 -0.305 0.000 1.537 79 W HN 0.729 8.806 8.180 -0.172 0.000 0.275 80 K N 1.328 121.955 120.400 0.379 0.000 2.507 80 K HA 0.720 5.465 4.320 0.364 -0.208 0.251 80 K C -1.763 175.053 176.600 0.360 0.000 0.943 80 K CA -1.116 55.374 56.287 0.339 0.000 0.794 80 K CB 3.033 35.611 32.500 0.131 0.000 1.188 80 K HN -0.271 8.074 8.250 0.302 0.087 0.428 81 N N 4.522 123.383 118.700 0.270 0.000 3.506 81 N HA 0.376 5.167 4.740 0.084 0.000 0.331 81 N C -0.015 175.555 175.510 0.100 0.000 1.631 81 N CA -0.782 52.329 53.050 0.101 0.000 0.786 81 N CB 1.301 39.687 38.487 -0.169 0.000 2.023 81 N HN 0.646 9.201 8.380 0.292 0.000 0.621 82 N N -1.555 117.196 118.700 0.085 0.000 2.449 82 N HA 0.097 4.767 4.740 -0.117 0.000 0.191 82 N C -0.216 175.064 175.510 -0.384 0.000 1.161 82 N CA 1.524 54.471 53.050 -0.173 0.000 0.863 82 N CB 0.215 38.482 38.487 -0.366 0.000 0.980 82 N HN 0.051 8.751 8.380 0.157 -0.225 0.458 83 Y N -3.234 117.071 120.300 0.009 0.000 2.437 83 Y HA 0.137 4.705 4.550 0.029 0.000 0.266 83 Y C -1.039 174.906 175.900 0.074 0.000 1.077 83 Y CA 0.203 58.321 58.100 0.030 0.000 1.235 83 Y CB 1.835 40.303 38.460 0.013 0.000 1.303 83 Y HN -0.014 8.782 8.280 0.343 -0.310 0.536 84 R N -0.170 120.497 120.500 0.280 0.000 2.668 84 R HA 0.226 4.699 4.340 0.220 0.000 0.272 84 R C -2.695 173.771 176.300 0.277 0.000 1.019 84 R CA -1.268 54.997 56.100 0.275 0.000 0.894 84 R CB 3.718 34.226 30.300 0.346 0.000 1.228 84 R HN -0.315 8.346 8.270 0.275 -0.226 0.460 85 N N 3.987 122.834 118.700 0.245 0.000 2.609 85 N HA 0.269 5.249 4.740 0.204 -0.117 0.268 85 N C -0.849 174.871 175.510 0.350 0.000 1.106 85 N CA -0.019 53.156 53.050 0.207 0.000 0.823 85 N CB 1.313 39.843 38.487 0.072 0.000 1.263 85 N HN 0.492 9.013 8.380 0.234 0.000 0.533 86 A N 4.916 127.930 122.820 0.323 0.000 2.275 86 A HA 0.123 4.589 4.320 0.243 0.000 0.212 86 A C 0.172 177.965 177.584 0.349 0.000 1.201 86 A CA -0.136 52.072 52.037 0.285 0.000 0.843 86 A CB 0.231 19.315 19.000 0.140 0.000 0.873 86 A HN 1.103 9.326 8.150 0.302 0.107 0.492 87 H N -1.229 117.892 119.070 0.085 0.000 2.527 87 H HA -0.382 4.209 4.556 0.058 0.000 0.321 87 H C -1.804 173.555 175.328 0.053 0.000 1.092 87 H CA 0.989 57.070 56.048 0.056 0.000 1.118 87 H CB -3.250 26.528 29.762 0.027 0.000 1.536 87 H HN -0.202 8.406 8.280 0.265 -0.169 0.407 88 S N -5.388 110.430 115.700 0.197 0.000 2.615 88 S HA 0.818 5.463 4.470 0.113 -0.107 0.269 88 S C -2.431 172.299 174.600 0.217 0.000 1.161 88 S CA -0.880 57.432 58.200 0.186 0.000 0.817 88 S CB 4.196 67.499 63.200 0.172 0.000 1.131 88 S HN -0.429 8.007 8.310 0.210 0.000 0.467 89 A N -1.841 121.068 122.820 0.149 0.000 2.549 89 A HA 0.786 5.103 4.320 -0.243 -0.143 0.297 89 A C -2.392 175.185 177.584 -0.012 0.000 1.061 89 A CA -0.257 51.758 52.037 -0.037 0.000 0.690 89 A CB 3.875 22.823 19.000 -0.086 0.000 1.287 89 A HN 0.591 8.812 8.150 0.118 0.000 0.402 90 T N 3.191 117.660 114.554 -0.142 0.000 2.863 90 T HA 1.071 5.521 4.350 -0.206 -0.223 0.285 90 T C -0.788 173.702 174.700 -0.350 0.000 1.009 90 T CA -1.166 60.763 62.100 -0.285 0.000 0.989 90 T CB 2.821 71.380 68.868 -0.515 0.000 1.004 90 T HN 0.828 8.876 8.240 -0.321 0.000 0.455 91 T N 1.747 116.089 114.554 -0.352 0.000 2.841 91 T HA 0.771 5.221 4.350 -0.144 -0.187 0.283 91 T C -1.415 173.091 174.700 -0.324 0.000 1.000 91 T CA -1.950 60.013 62.100 -0.229 0.000 0.977 91 T CB 2.629 71.421 68.868 -0.127 0.000 0.979 91 T HN 0.523 8.570 8.240 -0.321 0.000 0.446 92 W N 4.578 125.540 121.300 -0.563 0.000 2.529 92 W HA 0.464 5.143 4.660 -0.216 -0.148 0.321 92 W C -1.430 174.789 176.519 -0.499 0.000 1.047 92 W CA -1.246 55.737 57.345 -0.603 0.000 1.216 92 W CB 3.556 32.201 29.460 -1.359 0.000 1.357 92 W HN 0.844 8.858 8.180 -0.277 0.000 0.489 93 S N 2.137 117.803 115.700 -0.057 0.000 2.532 93 S HA 0.725 5.303 4.470 -0.033 -0.128 0.299 93 S C -1.119 173.508 174.600 0.045 0.000 1.105 93 S CA -1.328 56.859 58.200 -0.021 0.000 1.018 93 S CB 1.629 64.820 63.200 -0.014 0.000 1.021 93 S HN 0.645 8.961 8.310 0.010 0.000 0.483 94 G N 3.527 112.373 108.800 0.076 0.000 2.435 94 G HA2 0.507 4.528 3.960 0.103 0.000 0.296 94 G HA3 0.507 4.747 3.960 0.163 -0.182 0.296 94 G C -3.560 171.424 174.900 0.140 0.000 1.240 94 G CA 0.926 46.099 45.100 0.122 0.000 0.872 94 G HN 0.670 9.005 8.290 0.074 0.000 0.480 95 Q N -3.187 116.706 119.800 0.155 0.000 2.416 95 Q HA 0.866 5.494 4.340 0.185 -0.177 0.281 95 Q C -2.496 173.611 176.000 0.179 0.000 1.067 95 Q CA -2.245 53.655 55.803 0.162 0.000 0.809 95 Q CB 4.547 33.354 28.738 0.115 0.000 1.418 95 Q HN 0.102 8.468 8.270 0.160 0.000 0.411 96 Y N 2.785 123.122 120.300 0.062 0.000 2.342 96 Y HA 0.586 5.283 4.550 -0.011 -0.153 0.334 96 Y C -2.287 173.651 175.900 0.064 0.000 1.067 96 Y CA -1.707 56.408 58.100 0.024 0.000 1.128 96 Y CB 2.578 41.032 38.460 -0.010 0.000 1.200 96 Y HN 0.618 8.966 8.280 0.297 0.110 0.464 97 V N 7.200 126.698 119.914 -0.694 0.000 2.444 97 V HA 0.315 4.204 4.120 -0.384 0.000 0.294 97 V C -1.123 174.502 176.094 -0.782 0.000 1.022 97 V CA -1.637 60.353 62.300 -0.517 0.000 0.850 97 V CB 2.904 34.612 31.823 -0.191 0.000 0.992 97 V HN 0.650 8.485 8.190 -0.591 0.000 0.426 98 G N 3.784 112.218 108.800 -0.611 0.000 2.532 98 G HA2 0.410 4.226 3.960 -0.240 0.000 0.291 98 G HA3 0.410 4.353 3.960 -0.029 0.000 0.291 98 G C -1.013 173.851 174.900 -0.061 0.000 1.349 98 G CA -1.460 43.490 45.100 -0.248 0.000 1.038 98 G HN 0.290 8.335 8.290 -0.409 0.000 0.518 99 G N -2.967 105.849 108.800 0.027 0.000 2.384 99 G HA2 -0.260 3.719 3.960 0.032 0.000 0.668 99 G HA3 -0.260 3.706 3.960 0.009 0.000 0.668 99 G C -0.162 174.758 174.900 0.034 0.000 1.280 99 G CA -0.855 44.260 45.100 0.025 0.000 0.992 99 G HN -0.270 8.066 8.290 0.077 0.000 0.512 100 A N -0.274 122.561 122.820 0.025 0.000 1.896 100 A HA -0.189 4.143 4.320 0.020 0.000 0.220 100 A C 0.336 177.937 177.584 0.029 0.000 1.206 100 A CA 2.107 54.158 52.037 0.023 0.000 0.647 100 A CB 0.026 19.037 19.000 0.018 0.000 0.828 100 A HN 0.224 8.386 8.150 0.021 0.000 0.455 101 E N -1.361 118.860 120.200 0.035 0.000 2.683 101 E HA 0.137 4.521 4.350 0.057 0.000 0.224 101 E C -2.140 174.503 176.600 0.073 0.000 1.046 101 E CA -1.668 54.765 56.400 0.054 0.000 0.811 101 E CB -0.363 29.367 29.700 0.049 0.000 1.296 101 E HN -0.116 8.260 8.360 0.029 0.002 0.421 102 A N 4.964 127.848 122.820 0.106 0.000 2.351 102 A HA 0.491 4.942 4.320 0.012 -0.123 0.257 102 A C -0.805 176.952 177.584 0.289 0.000 1.087 102 A CA -0.090 52.032 52.037 0.141 0.000 0.798 102 A CB 1.332 20.491 19.000 0.265 0.000 1.033 102 A HN 0.388 8.598 8.150 0.099 0.000 0.488 103 R N -3.089 117.540 120.500 0.215 0.000 2.712 103 R HA 0.645 5.444 4.340 0.560 -0.123 0.272 103 R C -2.686 173.669 176.300 0.093 0.000 1.032 103 R CA -1.686 54.585 56.100 0.284 0.000 0.874 103 R CB 2.327 32.755 30.300 0.213 0.000 1.256 103 R HN 0.535 8.802 8.270 -0.005 0.000 0.468 104 I N -0.262 120.383 120.570 0.125 0.000 2.466 104 I HA 0.656 5.103 4.170 0.110 -0.211 0.289 104 I C -1.756 174.547 176.117 0.309 0.000 1.026 104 I CA -1.211 60.173 61.300 0.140 0.000 1.078 104 I CB 3.058 41.066 38.000 0.013 0.000 1.249 104 I HN 0.280 8.640 8.210 0.251 0.000 0.429 105 N N 8.576 127.424 118.700 0.247 0.000 2.400 105 N HA 0.608 5.635 4.740 0.292 -0.112 0.288 105 N C -0.971 174.705 175.510 0.277 0.000 1.024 105 N CA -0.197 53.003 53.050 0.250 0.000 0.894 105 N CB 2.915 41.493 38.487 0.152 0.000 1.173 105 N HN 0.381 8.875 8.380 0.189 0.000 0.487 106 T N -0.496 114.268 114.554 0.351 0.000 2.865 106 T HA 0.703 5.338 4.350 0.229 -0.147 0.294 106 T C -1.203 173.666 174.700 0.282 0.000 1.119 106 T CA -2.221 60.081 62.100 0.336 0.000 1.007 106 T CB 3.285 72.464 68.868 0.519 0.000 1.225 106 T HN 0.879 9.349 8.240 0.383 0.000 0.515 107 Q N 0.077 119.981 119.800 0.174 0.000 2.375 107 Q HA 0.673 5.130 4.340 -0.029 -0.135 0.271 107 Q C -1.714 174.280 176.000 -0.010 0.000 1.074 107 Q CA -0.747 55.062 55.803 0.011 0.000 0.808 107 Q CB 4.732 33.447 28.738 -0.038 0.000 1.327 107 Q HN 0.254 8.617 8.270 0.154 0.000 0.441 108 W N -0.647 120.564 121.300 -0.147 0.000 2.962 108 W HA 0.960 5.541 4.660 -0.387 -0.154 0.341 108 W C -2.792 173.549 176.519 -0.297 0.000 1.155 108 W CA -2.869 54.244 57.345 -0.386 0.000 1.165 108 W CB 3.421 32.374 29.460 -0.845 0.000 1.435 108 W HN 1.044 8.698 8.180 -0.694 0.110 0.546 109 L N 0.174 121.432 121.223 0.058 0.000 2.376 109 L HA 0.728 5.274 4.340 0.027 -0.190 0.275 109 L C -1.822 175.091 176.870 0.071 0.000 0.987 109 L CA -1.219 53.645 54.840 0.040 0.000 0.828 109 L CB 2.625 44.656 42.059 -0.045 0.000 1.249 109 L HN 0.496 8.693 8.230 -0.054 0.000 0.409 110 L N 6.342 127.659 121.223 0.157 0.000 2.294 110 L HA 0.790 5.296 4.340 -0.021 -0.179 0.283 110 L C -1.881 175.004 176.870 0.025 0.000 1.015 110 L CA -1.841 53.027 54.840 0.046 0.000 0.831 110 L CB 2.717 44.785 42.059 0.016 0.000 1.217 110 L HN 0.825 9.187 8.230 0.220 0.000 0.420 111 T N 10.819 125.377 114.554 0.006 0.000 2.823 111 T HA 0.743 5.323 4.350 -0.017 -0.240 0.279 111 T C -0.580 174.123 174.700 0.004 0.000 0.998 111 T CA -0.536 61.560 62.100 -0.007 0.000 0.994 111 T CB 2.107 70.966 68.868 -0.015 0.000 0.960 111 T HN 0.894 9.137 8.240 0.005 0.000 0.448 112 S N 5.788 121.478 115.700 -0.018 0.000 2.537 112 S HA 0.415 5.034 4.470 0.033 -0.129 0.301 112 S C -0.398 174.195 174.600 -0.011 0.000 1.092 112 S CA -0.649 57.547 58.200 -0.006 0.000 1.048 112 S CB 2.828 66.002 63.200 -0.043 0.000 1.053 112 S HN 0.347 8.632 8.310 -0.042 0.000 0.501 113 G N 1.510 110.323 108.800 0.023 0.000 2.380 113 G HA2 0.020 3.979 3.960 -0.001 0.000 0.262 113 G HA3 0.020 4.005 3.960 0.042 0.000 0.262 113 G C -1.410 173.481 174.900 -0.016 0.000 1.243 113 G CA 0.437 45.545 45.100 0.014 0.000 0.865 113 G HN 0.142 8.470 8.290 0.063 0.000 0.513 114 T N 0.250 114.780 114.554 -0.039 0.000 2.773 114 T HA 0.317 4.628 4.350 -0.065 0.000 0.278 114 T C -0.962 173.714 174.700 -0.039 0.000 1.011 114 T CA -1.912 60.149 62.100 -0.065 0.000 1.014 114 T CB 1.717 70.510 68.868 -0.125 0.000 1.293 114 T HN -0.259 7.961 8.240 -0.033 0.000 0.554 115 T N -2.544 111.986 114.554 -0.040 0.000 2.902 115 T HA 0.171 4.517 4.350 -0.006 0.000 0.280 115 T C 0.679 175.374 174.700 -0.009 0.000 0.992 115 T CA -1.880 60.212 62.100 -0.013 0.000 1.015 115 T CB 1.709 70.574 68.868 -0.005 0.000 1.044 115 T HN -0.237 7.968 8.240 -0.059 0.000 0.520 116 E N 0.314 120.520 120.200 0.010 0.000 2.331 116 E HA -0.281 4.080 4.350 0.019 0.000 0.199 116 E C 0.776 177.409 176.600 0.056 0.000 1.008 116 E CA 2.418 58.833 56.400 0.026 0.000 0.843 116 E CB -0.519 29.198 29.700 0.028 0.000 0.761 116 E HN 0.526 8.893 8.360 0.012 0.000 0.507 117 A N -3.025 119.832 122.820 0.061 0.000 2.030 117 A HA 0.017 4.420 4.320 0.139 0.000 0.215 117 A C 0.375 178.070 177.584 0.185 0.000 1.164 117 A CA 1.807 53.917 52.037 0.123 0.000 0.697 117 A CB 0.323 19.384 19.000 0.103 0.000 0.827 117 A HN -0.090 8.019 8.150 0.039 0.064 0.457 118 N N -2.303 116.413 118.700 0.028 0.000 2.230 118 N HA 0.057 4.646 4.740 -0.252 0.000 0.202 118 N C 1.196 176.475 175.510 -0.385 0.000 1.119 118 N CA 0.299 53.215 53.050 -0.223 0.000 0.851 118 N CB 0.352 38.698 38.487 -0.235 0.000 0.990 118 N HN -0.328 7.918 8.380 0.002 0.135 0.497 119 A N 1.695 124.437 122.820 -0.131 0.000 1.986 119 A HA -0.181 4.058 4.320 -0.135 0.000 0.220 119 A C 1.573 179.080 177.584 -0.130 0.000 1.171 119 A CA 3.244 55.217 52.037 -0.107 0.000 0.640 119 A CB -0.709 18.290 19.000 -0.001 0.000 0.811 119 A HN -0.225 7.742 8.150 -0.016 0.173 0.451 120 W N -5.062 116.235 121.300 -0.005 0.000 2.331 120 W HA -0.291 4.364 4.660 -0.008 0.000 0.291 120 W C 0.165 176.680 176.519 -0.008 0.000 1.214 120 W CA 1.041 58.382 57.345 -0.007 0.000 1.228 120 W CB -1.093 28.363 29.460 -0.008 0.000 1.135 120 W HN -0.054 8.182 8.180 0.127 0.020 0.537 121 K N -1.445 118.430 120.400 -0.876 0.000 2.493 121 K HA 0.301 4.427 4.320 -0.323 0.000 0.207 121 K C 0.437 176.795 176.600 -0.404 0.000 1.033 121 K CA -0.060 55.780 56.287 -0.745 0.000 1.161 121 K CB -0.350 31.277 32.500 -1.454 0.000 0.873 121 K HN -0.708 6.633 8.250 -1.471 0.026 0.491 122 S N -0.318 115.221 115.700 -0.269 0.000 2.470 122 S HA -0.052 4.306 4.470 -0.187 0.000 0.225 122 S C -0.432 174.113 174.600 -0.091 0.000 1.006 122 S CA 2.243 60.343 58.200 -0.166 0.000 0.934 122 S CB 1.061 64.188 63.200 -0.122 0.000 0.778 122 S HN 0.114 8.105 8.310 -0.236 0.177 0.517 123 T N 4.940 119.456 114.554 -0.063 0.000 2.786 123 T HA 0.604 5.177 4.350 -0.020 -0.235 0.283 123 T C -0.630 174.060 174.700 -0.016 0.000 0.992 123 T CA 0.358 62.441 62.100 -0.028 0.000 0.954 123 T CB 1.711 70.565 68.868 -0.023 0.000 0.934 123 T HN -0.654 7.548 8.240 -0.064 0.000 0.440 124 L N 8.448 129.683 121.223 0.019 0.000 2.344 124 L HA 0.362 4.695 4.340 -0.011 0.000 0.272 124 L C -1.637 175.209 176.870 -0.040 0.000 1.035 124 L CA -0.799 54.059 54.840 0.030 0.000 0.807 124 L CB 2.353 44.497 42.059 0.141 0.000 1.237 124 L HN 0.746 9.002 8.230 0.043 0.000 0.442 125 V N 0.910 120.684 119.914 -0.233 0.000 2.735 125 V HA 0.884 4.864 4.120 -0.556 -0.194 0.310 125 V C -0.951 174.570 176.094 -0.955 0.000 1.061 125 V CA -2.325 59.666 62.300 -0.515 0.000 0.913 125 V CB 3.171 34.822 31.823 -0.287 0.000 1.005 125 V HN -0.024 8.058 8.190 -0.181 0.000 0.428 126 G N 5.524 113.299 108.800 -1.708 0.000 2.682 126 G HA2 0.330 3.790 3.960 -0.833 0.000 0.303 126 G HA3 0.330 3.020 3.960 -2.116 0.000 0.303 126 G C -3.343 170.770 174.900 -1.311 0.000 1.341 126 G CA 0.112 44.230 45.100 -1.636 0.000 0.784 126 G HN 0.170 7.424 8.290 -1.727 0.000 0.497 127 H N -4.310 114.422 119.070 -0.564 0.000 2.961 127 H HA 0.460 5.008 4.556 -0.147 -0.081 0.371 127 H C -1.945 173.548 175.328 0.276 0.000 1.190 127 H CA -1.603 54.377 56.048 -0.113 0.000 1.138 127 H CB 3.459 33.179 29.762 -0.069 0.000 1.816 127 H HN 0.063 7.795 8.280 -0.914 0.000 0.551 128 D N -0.447 120.238 120.400 0.475 0.000 2.756 128 D HA 0.247 5.020 4.640 0.221 0.000 0.226 128 D C -1.859 174.576 176.300 0.225 0.000 1.186 128 D CA -0.256 53.941 54.000 0.329 0.000 0.845 128 D CB 4.689 45.695 40.800 0.343 0.000 1.610 128 D HN 0.144 8.702 8.370 0.494 0.109 0.465 129 T N 3.089 117.653 114.554 0.015 0.000 2.848 129 T HA 0.757 5.441 4.350 0.253 -0.182 0.285 129 T C -1.303 173.367 174.700 -0.051 0.000 0.995 129 T CA -0.415 61.749 62.100 0.107 0.000 0.970 129 T CB 1.772 70.719 68.868 0.132 0.000 0.976 129 T HN 0.171 8.363 8.240 -0.080 0.000 0.441 130 F N 5.871 125.997 119.950 0.295 0.000 2.508 130 F HA 0.872 5.804 4.527 0.334 -0.205 0.325 130 F C -0.367 175.679 175.800 0.410 0.000 1.090 130 F CA -1.617 56.583 58.000 0.332 0.000 0.945 130 F CB 3.868 43.046 39.000 0.296 0.000 1.156 130 F HN 0.905 9.509 8.300 0.507 0.000 0.463 131 T N -3.137 111.790 114.554 0.621 0.000 2.864 131 T HA 0.600 5.337 4.350 0.645 0.000 0.289 131 T C 0.612 175.523 174.700 0.352 0.000 1.082 131 T CA -2.385 60.022 62.100 0.511 0.000 1.009 131 T CB 3.325 72.365 68.868 0.286 0.000 1.234 131 T HN 0.742 9.316 8.240 0.556 0.000 0.526 132 K N 0.200 120.623 120.400 0.038 0.000 2.400 132 K HA 0.231 4.415 4.320 -0.486 -0.156 0.194 132 K C -0.538 176.101 176.600 0.066 0.000 1.033 132 K CA 1.335 57.484 56.287 -0.230 0.000 1.021 132 K CB 0.585 32.856 32.500 -0.381 0.000 0.808 132 K HN 0.580 8.881 8.250 0.085 0.000 0.505 133 V N 0.000 119.974 119.914 0.100 0.000 2.409 133 V HA 0.000 4.095 4.120 -0.042 0.000 0.244 133 V CA 0.000 62.303 62.300 0.004 0.000 1.235 133 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 133 V HN 0.000 8.195 8.190 0.114 0.064 0.556