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 3fvi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.262 177.584 -0.536 0.000 1.274 1 A CA 0.000 51.585 52.037 -0.753 0.000 0.836 1 A CB 0.000 17.913 19.000 -1.811 0.000 0.831 2 L N 2.076 123.197 121.223 -0.169 0.000 1.990 2 L HA -0.124 4.202 4.340 -0.023 0.000 0.213 2 L C 2.454 179.365 176.870 0.068 0.000 1.072 2 L CA 3.421 58.353 54.840 0.153 0.000 0.755 2 L CB -0.801 41.340 42.059 0.135 0.000 0.889 2 L HN 0.931 9.161 8.230 0.000 0.000 0.432 3 W N -0.509 120.887 121.300 0.159 0.000 2.305 3 W HA -0.272 4.378 4.660 -0.017 0.000 0.308 3 W C 2.149 178.745 176.519 0.129 0.000 1.226 3 W CA 1.266 58.678 57.345 0.113 0.000 1.253 3 W CB -1.762 27.743 29.460 0.076 0.000 1.146 3 W HN 0.374 8.554 8.180 0.000 0.000 0.507 4 Q N -0.451 119.310 119.800 -0.066 0.000 2.167 4 Q HA -0.150 4.177 4.340 -0.023 0.000 0.202 4 Q C 2.208 178.235 176.000 0.044 0.000 0.970 4 Q CA 1.508 57.308 55.803 -0.006 0.000 0.855 4 Q CB -0.640 27.867 28.738 -0.384 0.000 0.911 4 Q HN 0.161 8.431 8.270 0.000 0.000 0.438 5 F N 1.812 121.718 119.950 -0.074 0.000 2.113 5 F HA -0.103 4.405 4.527 -0.033 0.000 0.297 5 F C 1.982 177.764 175.800 -0.030 0.000 1.103 5 F CA 1.372 59.355 58.000 -0.030 0.000 1.248 5 F CB -0.127 38.928 39.000 0.091 0.000 0.999 5 F HN -0.120 8.180 8.300 0.000 0.000 0.475 6 R N -0.583 119.924 120.500 0.012 0.000 2.081 6 R HA -0.154 4.173 4.340 -0.023 0.000 0.235 6 R C 2.551 178.839 176.300 -0.020 0.000 1.131 6 R CA 1.486 57.542 56.100 -0.074 0.000 0.960 6 R CB -1.099 29.227 30.300 0.044 0.000 0.856 6 R HN 0.283 8.553 8.270 0.000 0.000 0.436 7 S N 0.891 116.633 115.700 0.071 0.000 2.359 7 S HA -0.164 4.292 4.470 -0.023 0.000 0.224 7 S C 1.954 176.590 174.600 0.060 0.000 1.035 7 S CA 1.211 59.484 58.200 0.123 0.000 1.018 7 S CB -0.070 63.292 63.200 0.270 0.000 0.876 7 S HN 0.250 8.560 8.310 0.000 0.000 0.448 8 M N 0.500 120.046 119.600 -0.091 0.000 2.108 8 M HA -0.092 4.374 4.480 -0.023 0.000 0.261 8 M C 1.805 178.044 176.300 -0.102 0.000 1.066 8 M CA 1.663 56.839 55.300 -0.207 0.000 1.107 8 M CB -0.330 32.079 32.600 -0.319 0.000 1.356 8 M HN 0.408 8.698 8.290 0.000 0.000 0.406 9 I N -0.312 120.169 120.570 -0.149 0.000 2.252 9 I HA -0.311 3.846 4.170 -0.023 0.000 0.245 9 I C 2.179 178.284 176.117 -0.020 0.000 1.102 9 I CA 1.253 62.479 61.300 -0.125 0.000 1.385 9 I CB -0.542 37.346 38.000 -0.187 0.000 1.064 9 I HN 0.229 8.439 8.210 0.000 0.000 0.414 10 K N 0.057 120.450 120.400 -0.012 0.000 2.281 10 K HA -0.225 4.082 4.320 -0.023 0.000 0.203 10 K C 2.263 178.873 176.600 0.016 0.000 1.046 10 K CA 1.437 57.722 56.287 -0.003 0.000 0.938 10 K CB -0.337 32.161 32.500 -0.003 0.000 0.737 10 K HN 0.511 8.761 8.250 0.000 0.000 0.458 11 c N 0.064 118.686 118.600 0.036 0.000 2.486 11 c HA 0.128 4.685 4.570 -0.023 0.000 0.279 11 c C 2.705 176.817 174.090 0.038 0.000 1.302 11 c CA 0.923 57.287 56.329 0.058 0.000 1.720 11 c CB -0.561 42.016 42.510 0.111 0.000 2.030 11 c HN 0.462 8.692 8.230 0.000 0.000 0.490 12 A N -0.182 122.651 122.820 0.022 0.000 2.072 12 A HA 0.358 4.664 4.320 -0.023 0.000 0.216 12 A C 1.073 178.675 177.584 0.031 0.000 1.156 12 A CA 0.902 52.950 52.037 0.020 0.000 0.701 12 A CB -0.334 18.666 19.000 -0.000 0.000 0.816 12 A HN 0.657 8.807 8.150 0.000 0.000 0.458 13 I N -0.370 120.222 120.570 0.037 0.000 2.862 13 I HA 0.194 4.350 4.170 -0.023 0.000 0.285 13 I C -2.120 174.005 176.117 0.014 0.000 1.339 13 I CA -1.768 59.561 61.300 0.047 0.000 1.002 13 I CB 1.541 39.607 38.000 0.109 0.000 1.618 13 I HN -0.014 8.196 8.210 0.000 0.000 0.593 14 P HA -0.273 4.147 4.420 0.000 0.000 0.214 14 P C 1.478 178.742 177.300 -0.059 0.000 0.989 14 P CA 1.852 64.941 63.100 -0.019 0.000 1.008 14 P CB 0.062 31.757 31.700 -0.008 0.000 0.747 15 G N -1.191 107.572 108.800 -0.062 0.000 3.186 15 G HA2 0.036 3.983 3.960 -0.023 0.000 0.214 15 G HA3 0.036 3.983 3.960 -0.023 0.000 0.214 15 G C 0.438 175.213 174.900 -0.208 0.000 1.222 15 G CA 0.044 45.078 45.100 -0.109 0.000 0.921 15 G HN 0.396 8.686 8.290 0.000 0.000 0.504 16 S N -0.085 115.500 115.700 -0.193 0.000 2.593 16 S HA 0.241 4.698 4.470 -0.023 0.000 0.269 16 S C 0.042 174.375 174.600 -0.444 0.000 1.334 16 S CA -0.422 57.656 58.200 -0.204 0.000 1.015 16 S CB 0.345 63.522 63.200 -0.039 0.000 0.912 16 S HN 0.442 8.752 8.310 0.000 0.000 0.541 17 H N 3.005 122.000 119.070 -0.126 0.000 2.380 17 H HA 0.239 4.782 4.556 -0.021 0.000 0.231 17 H C -2.107 173.140 175.328 -0.135 0.000 1.415 17 H CA -1.401 54.582 56.048 -0.108 0.000 1.433 17 H CB 0.730 30.416 29.762 -0.126 0.000 1.544 17 H HN 0.465 8.745 8.280 0.000 0.000 0.503 18 P HA -0.298 4.122 4.420 0.000 0.000 0.214 18 P C 1.899 179.245 177.300 0.077 0.000 1.099 18 P CA 1.215 64.373 63.100 0.097 0.000 0.976 18 P CB 0.477 32.212 31.700 0.058 0.000 0.774 19 L N -2.160 119.103 121.223 0.066 0.000 1.989 19 L HA -0.224 4.103 4.340 -0.023 0.000 0.211 19 L C 2.570 179.465 176.870 0.043 0.000 1.071 19 L CA 1.955 56.837 54.840 0.069 0.000 0.749 19 L CB -0.592 41.504 42.059 0.061 0.000 0.890 19 L HN -0.054 8.176 8.230 0.000 0.000 0.431 20 M N -0.963 118.648 119.600 0.019 0.000 2.149 20 M HA -0.260 4.207 4.480 -0.023 0.000 0.261 20 M C 1.693 177.962 176.300 -0.051 0.000 1.064 20 M CA 1.869 57.163 55.300 -0.011 0.000 1.102 20 M CB -0.490 32.089 32.600 -0.035 0.000 1.369 20 M HN 0.276 8.566 8.290 0.000 0.000 0.408 21 D N -0.417 119.880 120.400 -0.171 0.000 2.120 21 D HA -0.046 4.580 4.640 -0.023 0.000 0.202 21 D C 1.039 177.096 176.300 -0.405 0.000 0.972 21 D CA 1.328 55.070 54.000 -0.429 0.000 0.837 21 D CB 0.035 40.288 40.800 -0.912 0.000 0.989 21 D HN 0.252 8.622 8.370 0.000 0.000 0.469 22 F N 0.181 120.193 119.950 0.103 0.000 2.647 22 F HA 0.277 4.795 4.527 -0.015 0.000 0.300 22 F C 0.572 176.438 175.800 0.109 0.000 1.106 22 F CA -0.502 57.534 58.000 0.060 0.000 1.313 22 F CB -0.441 38.580 39.000 0.036 0.000 1.007 22 F HN -0.199 8.101 8.300 0.000 0.000 0.536 23 N N 0.565 119.401 118.700 0.227 0.000 2.417 23 N HA 0.165 4.891 4.740 -0.023 0.000 0.300 23 N C -0.012 175.600 175.510 0.171 0.000 1.102 23 N CA -0.195 52.967 53.050 0.186 0.000 0.886 23 N CB 0.617 39.179 38.487 0.125 0.000 1.203 23 N HN 0.191 8.571 8.380 0.000 0.000 0.496 24 N N 0.694 119.482 118.700 0.147 0.000 2.714 24 N HA -0.289 4.437 4.740 -0.023 0.000 0.250 24 N C -1.516 174.057 175.510 0.105 0.000 1.117 24 N CA 0.438 53.549 53.050 0.101 0.000 0.719 24 N CB -0.921 37.606 38.487 0.067 0.000 1.081 24 N HN 0.469 8.849 8.380 0.000 0.000 0.557 25 Y N 0.919 121.244 120.300 0.041 0.000 2.361 25 Y HA 0.504 5.043 4.550 -0.017 0.000 0.332 25 Y C 1.150 177.042 175.900 -0.013 0.000 1.101 25 Y CA 0.863 58.965 58.100 0.003 0.000 1.137 25 Y CB 1.063 39.526 38.460 0.004 0.000 1.207 25 Y HN 0.217 8.497 8.280 0.000 0.000 0.463 26 G N 2.674 111.279 108.800 -0.325 0.000 2.581 26 G HA2 -0.321 3.625 3.960 -0.023 0.000 0.289 26 G HA3 -0.321 3.625 3.960 -0.023 0.000 0.289 26 G C 0.549 175.398 174.900 -0.086 0.000 1.303 26 G CA 0.020 45.033 45.100 -0.145 0.000 0.931 26 G HN 0.953 9.243 8.290 0.000 0.000 0.555 27 c N -0.979 117.554 118.600 -0.113 0.000 2.791 27 c HA 0.451 5.008 4.570 -0.023 0.000 0.270 27 c C 1.614 175.432 174.090 -0.453 0.000 1.257 27 c CA 1.004 57.162 56.329 -0.285 0.000 1.699 27 c CB -1.246 41.021 42.510 -0.405 0.000 1.904 27 c HN 0.507 8.737 8.230 0.000 0.000 0.603 28 Y N -1.939 118.407 120.300 0.078 0.000 2.441 28 Y HA 0.237 4.775 4.550 -0.020 0.000 0.266 28 Y C 1.460 177.440 175.900 0.132 0.000 1.093 28 Y CA -0.489 57.670 58.100 0.098 0.000 1.246 28 Y CB -0.343 38.171 38.460 0.091 0.000 1.262 28 Y HN 0.053 8.333 8.280 0.000 0.000 0.518 29 c N 2.700 121.471 118.600 0.284 0.000 2.551 29 c HA 0.635 5.192 4.570 -0.023 0.000 0.369 29 c C 1.136 175.364 174.090 0.230 0.000 1.154 29 c CA 0.498 56.983 56.329 0.260 0.000 1.456 29 c CB -1.824 40.831 42.510 0.243 0.000 2.037 29 c HN 0.705 8.935 8.230 0.000 0.000 0.547 30 G N 2.216 111.151 108.800 0.225 0.000 2.362 30 G HA2 0.283 4.230 3.960 -0.023 0.000 0.288 30 G HA3 0.283 4.230 3.960 -0.023 0.000 0.288 30 G C -1.281 173.729 174.900 0.182 0.000 1.305 30 G CA -1.025 44.182 45.100 0.178 0.000 0.910 30 G HN 0.464 8.754 8.290 0.000 0.000 0.518 31 L N 2.092 123.401 121.223 0.144 0.000 2.597 31 L HA 0.490 4.816 4.340 -0.023 0.000 0.271 31 L C 1.461 178.419 176.870 0.147 0.000 1.157 31 L CA 2.610 57.540 54.840 0.151 0.000 0.928 31 L CB -0.243 41.883 42.059 0.112 0.000 1.216 31 L HN 2.633 10.863 8.230 0.000 0.000 0.481 32 G N 3.224 112.135 108.800 0.185 0.000 2.552 32 G HA2 0.302 4.248 3.960 -0.023 0.000 0.265 32 G HA3 0.302 4.248 3.960 -0.023 0.000 0.265 32 G C 0.198 175.215 174.900 0.195 0.000 1.234 32 G CA -0.330 44.876 45.100 0.176 0.000 0.944 32 G HN 2.245 10.534 8.290 0.000 0.000 0.568 33 G N -2.544 106.332 108.800 0.126 0.000 2.351 33 G HA2 0.636 4.582 3.960 -0.023 0.000 0.472 33 G HA3 0.636 4.582 3.960 -0.023 0.000 0.472 33 G C -0.352 174.514 174.900 -0.056 0.000 1.570 33 G CA 0.929 46.003 45.100 -0.043 0.000 0.921 33 G HN 2.830 11.120 8.290 0.000 0.000 0.674 34 S N -0.022 115.445 115.700 -0.389 0.000 2.790 34 S HA 1.065 5.521 4.470 -0.023 0.000 0.292 34 S C 0.799 175.242 174.600 -0.262 0.000 1.197 34 S CA 0.417 58.541 58.200 -0.127 0.000 0.851 34 S CB 1.261 64.452 63.200 -0.016 0.000 1.217 34 S HN 3.063 11.373 8.310 0.000 0.000 0.526 35 G N 0.109 108.900 108.800 -0.015 0.000 2.796 35 G HA2 -0.011 3.935 3.960 -0.023 0.000 0.226 35 G HA3 -0.011 3.935 3.960 -0.023 0.000 0.226 35 G C -0.324 174.634 174.900 0.096 0.000 1.381 35 G CA -0.334 44.764 45.100 -0.003 0.000 0.867 35 G HN 1.437 9.727 8.290 0.000 0.000 0.552 36 T N 3.286 117.885 114.554 0.075 0.000 2.832 36 T HA 0.529 4.866 4.350 -0.023 0.000 0.296 36 T C -1.936 172.846 174.700 0.136 0.000 0.968 36 T CA -0.233 61.939 62.100 0.120 0.000 1.107 36 T CB 1.351 70.256 68.868 0.062 0.000 0.916 36 T HN 0.536 8.776 8.240 0.000 0.000 0.517 37 P HA 0.050 4.470 4.420 0.000 0.000 0.268 37 P C 1.090 178.421 177.300 0.052 0.000 1.205 37 P CA -0.363 62.870 63.100 0.221 0.000 0.771 37 P CB 0.472 32.303 31.700 0.220 0.000 0.858 38 V N -0.993 118.897 119.914 -0.040 0.000 3.129 38 V HA 0.104 4.210 4.120 -0.023 0.000 0.259 38 V C 0.148 176.176 176.094 -0.111 0.000 1.116 38 V CA 1.269 63.445 62.300 -0.207 0.000 1.127 38 V CB -1.010 30.466 31.823 -0.579 0.000 0.742 38 V HN 0.645 8.835 8.190 0.000 0.000 0.474 39 D N -2.296 118.118 120.400 0.024 0.000 2.755 39 D HA 0.066 4.693 4.640 -0.023 0.000 0.277 39 D C 0.726 177.076 176.300 0.084 0.000 1.261 39 D CA 0.012 54.070 54.000 0.095 0.000 0.759 39 D CB 0.899 41.826 40.800 0.211 0.000 1.279 39 D HN 0.042 8.412 8.370 0.000 0.000 0.420 40 E N -0.689 119.551 120.200 0.067 0.000 2.136 40 E HA -0.292 4.045 4.350 -0.023 0.000 0.202 40 E C 1.711 178.325 176.600 0.023 0.000 1.019 40 E CA 1.677 58.103 56.400 0.043 0.000 0.819 40 E CB -0.012 29.710 29.700 0.038 0.000 0.739 40 E HN 0.378 8.738 8.360 0.000 0.000 0.458 41 L N 1.346 122.564 121.223 -0.007 0.000 2.027 41 L HA -0.142 4.184 4.340 -0.023 0.000 0.206 41 L C 1.973 178.786 176.870 -0.094 0.000 1.074 41 L CA 2.395 57.147 54.840 -0.146 0.000 0.745 41 L CB -0.664 41.197 42.059 -0.331 0.000 0.898 41 L HN 0.107 8.337 8.230 0.000 0.000 0.433 42 D N -0.745 119.697 120.400 0.070 0.000 2.221 42 D HA -0.183 4.444 4.640 -0.023 0.000 0.204 42 D C 2.281 178.672 176.300 0.152 0.000 0.982 42 D CA 1.020 55.123 54.000 0.171 0.000 0.857 42 D CB 0.072 40.993 40.800 0.203 0.000 0.934 42 D HN 0.313 8.683 8.370 0.000 0.000 0.475 43 R N -0.719 119.833 120.500 0.086 0.000 2.090 43 R HA -0.028 4.299 4.340 -0.023 0.000 0.228 43 R C 2.533 178.856 176.300 0.039 0.000 1.110 43 R CA 0.989 57.115 56.100 0.044 0.000 0.973 43 R CB -0.476 29.842 30.300 0.031 0.000 0.869 43 R HN 0.282 8.552 8.270 0.000 0.000 0.440 44 c N -0.019 118.626 118.600 0.075 0.000 2.401 44 c HA -0.198 4.359 4.570 -0.023 0.000 0.276 44 c C 2.866 177.095 174.090 0.231 0.000 1.233 44 c CA 0.490 56.921 56.329 0.169 0.000 1.753 44 c CB -0.890 41.812 42.510 0.321 0.000 2.029 44 c HN 0.625 8.855 8.230 0.000 0.000 0.478 45 c N -0.176 118.560 118.600 0.227 0.000 2.450 45 c HA -0.087 4.469 4.570 -0.023 0.000 0.279 45 c C 2.622 176.784 174.090 0.119 0.000 1.335 45 c CA 0.755 57.234 56.329 0.250 0.000 1.749 45 c CB -1.410 41.255 42.510 0.260 0.000 1.963 45 c HN 0.658 8.888 8.230 0.000 0.000 0.501 46 E N 1.033 121.202 120.200 -0.052 0.000 2.051 46 E HA -0.196 4.140 4.350 -0.023 0.000 0.192 46 E C 1.964 178.445 176.600 -0.199 0.000 0.991 46 E CA 1.727 57.885 56.400 -0.403 0.000 0.799 46 E CB -0.089 29.246 29.700 -0.608 0.000 0.748 46 E HN 0.583 8.943 8.360 0.000 0.000 0.449 47 T N 0.352 114.849 114.554 -0.095 0.000 2.746 47 T HA -0.185 4.151 4.350 -0.023 0.000 0.267 47 T C 1.681 176.336 174.700 -0.075 0.000 1.039 47 T CA 1.323 63.379 62.100 -0.072 0.000 1.142 47 T CB -0.443 68.400 68.868 -0.041 0.000 0.866 47 T HN 0.330 8.570 8.240 0.000 0.000 0.444 48 H N 1.405 120.397 119.070 -0.131 0.000 2.389 48 H HA -0.083 4.456 4.556 -0.028 0.000 0.299 48 H C 1.457 176.628 175.328 -0.262 0.000 1.081 48 H CA 1.538 57.442 56.048 -0.241 0.000 1.345 48 H CB -0.123 29.495 29.762 -0.240 0.000 1.393 48 H HN 0.255 8.535 8.280 0.000 0.000 0.520 49 D N -0.009 120.375 120.400 -0.026 0.000 2.219 49 D HA -0.099 4.528 4.640 -0.023 0.000 0.205 49 D C 1.840 178.127 176.300 -0.022 0.000 0.970 49 D CA 0.493 54.495 54.000 0.003 0.000 0.851 49 D CB -0.103 40.751 40.800 0.091 0.000 0.943 49 D HN 0.367 8.737 8.370 0.000 0.000 0.488 50 N N -0.325 118.336 118.700 -0.064 0.000 2.250 50 N HA -0.083 4.644 4.740 -0.023 0.000 0.181 50 N C 1.748 177.248 175.510 -0.015 0.000 1.017 50 N CA 0.314 53.341 53.050 -0.039 0.000 0.866 50 N CB -0.700 37.751 38.487 -0.060 0.000 0.985 50 N HN 0.195 8.575 8.380 0.000 0.000 0.429 51 c N 0.413 118.972 118.600 -0.067 0.000 2.425 51 c HA -0.078 4.478 4.570 -0.023 0.000 0.277 51 c C 2.296 176.474 174.090 0.146 0.000 1.280 51 c CA 0.427 56.745 56.329 -0.018 0.000 1.744 51 c CB -1.313 41.063 42.510 -0.222 0.000 1.989 51 c HN 0.349 8.579 8.230 0.000 0.000 0.491 52 Y N 0.659 120.830 120.300 -0.215 0.000 2.457 52 Y HA 0.063 4.598 4.550 -0.024 0.000 0.292 52 Y C 2.641 178.479 175.900 -0.103 0.000 1.125 52 Y CA 1.047 59.028 58.100 -0.198 0.000 1.254 52 Y CB -0.706 37.577 38.460 -0.296 0.000 1.012 52 Y HN 0.371 8.651 8.280 0.000 0.000 0.555 53 R N 0.073 120.622 120.500 0.083 0.000 2.075 53 R HA -0.109 4.217 4.340 -0.023 0.000 0.226 53 R C 1.479 177.770 176.300 -0.014 0.000 1.114 53 R CA 1.486 57.603 56.100 0.028 0.000 0.972 53 R CB 0.002 30.317 30.300 0.025 0.000 0.869 53 R HN 0.194 8.464 8.270 0.000 0.000 0.437 54 D N 0.479 120.883 120.400 0.006 0.000 2.144 54 D HA -0.099 4.528 4.640 -0.023 0.000 0.200 54 D C 1.742 177.914 176.300 -0.212 0.000 0.978 54 D CA 1.245 55.213 54.000 -0.054 0.000 0.833 54 D CB -0.225 40.605 40.800 0.050 0.000 0.961 54 D HN 0.304 8.674 8.370 0.000 0.000 0.470 55 A N 1.912 124.632 122.820 -0.166 0.000 1.869 55 A HA -0.246 4.060 4.320 -0.023 0.000 0.218 55 A C 2.060 179.459 177.584 -0.307 0.000 1.203 55 A CA 1.753 53.575 52.037 -0.359 0.000 0.638 55 A CB -0.377 18.542 19.000 -0.136 0.000 0.831 55 A HN 0.017 8.167 8.150 0.000 0.000 0.450 56 K N 0.087 120.367 120.400 -0.200 0.000 2.152 56 K HA -0.106 4.200 4.320 -0.023 0.000 0.206 56 K C 1.254 177.759 176.600 -0.159 0.000 1.048 56 K CA 1.595 57.785 56.287 -0.162 0.000 0.933 56 K CB -0.815 31.621 32.500 -0.108 0.000 0.721 56 K HN 0.725 8.975 8.250 0.000 0.000 0.447 57 N N 0.097 118.699 118.700 -0.163 0.000 2.398 57 N HA 0.049 4.775 4.740 -0.023 0.000 0.188 57 N C -0.251 175.142 175.510 -0.194 0.000 1.122 57 N CA -0.228 52.733 53.050 -0.149 0.000 0.866 57 N CB 0.198 38.616 38.487 -0.114 0.000 0.970 57 N HN 0.005 8.385 8.380 0.000 0.000 0.462 58 L N 0.816 121.876 121.223 -0.272 0.000 2.360 58 L HA 0.021 4.347 4.340 -0.023 0.000 0.276 58 L C 1.262 177.988 176.870 -0.240 0.000 1.121 58 L CA -0.223 54.427 54.840 -0.317 0.000 0.845 58 L CB 0.983 42.736 42.059 -0.511 0.000 1.143 58 L HN 0.064 8.294 8.230 0.000 0.000 0.452 59 D N 0.937 121.218 120.400 -0.198 0.000 2.149 59 D HA -0.185 4.441 4.640 -0.023 0.000 0.198 59 D C 1.844 178.035 176.300 -0.182 0.000 0.990 59 D CA 1.558 55.451 54.000 -0.177 0.000 0.839 59 D CB 0.433 41.150 40.800 -0.137 0.000 0.948 59 D HN 0.507 8.877 8.370 0.000 0.000 0.460 60 S N -1.309 114.294 115.700 -0.162 0.000 2.469 60 S HA -0.106 4.351 4.470 -0.023 0.000 0.238 60 S C 1.530 176.067 174.600 -0.106 0.000 0.998 60 S CA 0.690 58.822 58.200 -0.114 0.000 0.957 60 S CB -0.119 63.026 63.200 -0.092 0.000 0.764 60 S HN 0.444 8.754 8.310 0.000 0.000 0.514 61 c N 2.035 120.538 118.600 -0.162 0.000 2.589 61 c HA 0.205 4.761 4.570 -0.023 0.000 0.307 61 c C 2.035 176.034 174.090 -0.152 0.000 1.328 61 c CA -1.008 55.242 56.329 -0.130 0.000 1.742 61 c CB -1.260 41.146 42.510 -0.173 0.000 2.037 61 c HN 0.670 8.900 8.230 0.000 0.000 0.592 62 K N 0.417 120.668 120.400 -0.248 0.000 2.209 62 K HA -0.087 4.219 4.320 -0.023 0.000 0.204 62 K C 1.041 177.415 176.600 -0.377 0.000 1.048 62 K CA 1.748 57.813 56.287 -0.370 0.000 0.940 62 K CB -0.373 31.802 32.500 -0.543 0.000 0.729 62 K HN 0.470 8.720 8.250 0.000 0.000 0.451 63 F N 1.000 120.925 119.950 -0.041 0.000 2.776 63 F HA 0.171 4.684 4.527 -0.024 0.000 0.300 63 F C 0.635 176.419 175.800 -0.026 0.000 1.116 63 F CA -1.064 56.920 58.000 -0.028 0.000 1.375 63 F CB 0.393 39.382 39.000 -0.019 0.000 1.109 63 F HN -0.019 8.281 8.300 0.000 0.000 0.585 64 L N 1.434 122.714 121.223 0.095 0.000 2.385 64 L HA 0.156 4.482 4.340 -0.023 0.000 0.281 64 L C 0.910 177.792 176.870 0.019 0.000 1.106 64 L CA -0.134 54.732 54.840 0.043 0.000 0.856 64 L CB 0.693 42.743 42.059 -0.015 0.000 1.186 64 L HN 0.087 8.317 8.230 0.000 0.000 0.453 65 V N 0.708 120.645 119.914 0.038 0.000 3.354 65 V HA 0.274 4.381 4.120 -0.023 0.000 0.258 65 V C 0.760 176.864 176.094 0.017 0.000 1.159 65 V CA 0.414 62.730 62.300 0.027 0.000 1.125 65 V CB -0.384 31.466 31.823 0.044 0.000 0.774 65 V HN 0.761 8.951 8.190 0.000 0.000 0.464 66 D N 0.155 120.565 120.400 0.017 0.000 2.650 66 D HA 0.252 4.879 4.640 -0.023 0.000 0.255 66 D C -0.343 175.955 176.300 -0.003 0.000 1.135 66 D CA -0.809 53.205 54.000 0.023 0.000 1.099 66 D CB 1.355 42.185 40.800 0.050 0.000 1.273 66 D HN 0.121 8.491 8.370 0.000 0.000 0.628 67 N N 0.367 119.082 118.700 0.026 0.000 2.454 67 N HA 0.003 4.730 4.740 -0.023 0.000 0.254 67 N C -1.883 173.565 175.510 -0.103 0.000 1.228 67 N CA -0.784 52.268 53.050 0.003 0.000 0.900 67 N CB 1.205 39.774 38.487 0.136 0.000 1.089 67 N HN 0.064 8.444 8.380 0.000 0.000 0.449 68 P HA -0.122 4.298 4.420 0.000 0.000 0.220 68 P C 0.386 177.431 177.300 -0.424 0.000 1.144 68 P CA 1.235 63.944 63.100 -0.651 0.000 0.800 68 P CB -0.039 30.677 31.700 -1.639 0.000 0.772 69 Y N -0.756 119.501 120.300 -0.072 0.000 2.616 69 Y HA -0.077 4.459 4.550 -0.024 0.000 0.296 69 Y C 2.128 178.028 175.900 0.001 0.000 1.154 69 Y CA 1.398 59.538 58.100 0.067 0.000 1.325 69 Y CB -1.328 37.244 38.460 0.186 0.000 1.007 69 Y HN 0.116 8.396 8.280 0.000 0.000 0.542 70 T N -3.684 110.944 114.554 0.122 0.000 3.040 70 T HA 0.078 4.415 4.350 -0.023 0.000 0.250 70 T C 0.441 175.173 174.700 0.054 0.000 1.058 70 T CA -0.139 62.033 62.100 0.120 0.000 0.988 70 T CB -0.041 68.901 68.868 0.124 0.000 0.993 70 T HN 0.027 8.267 8.240 0.000 0.000 0.519 71 E N 2.425 122.614 120.200 -0.017 0.000 2.129 71 E HA 0.417 4.753 4.350 -0.023 0.000 0.283 71 E C -0.295 176.272 176.600 -0.055 0.000 1.080 71 E CA -0.206 56.187 56.400 -0.012 0.000 0.867 71 E CB 0.800 30.483 29.700 -0.030 0.000 1.056 71 E HN 0.276 8.636 8.360 0.000 0.000 0.404 72 S N 4.072 119.742 115.700 -0.049 0.000 2.586 72 S HA 0.563 5.020 4.470 -0.023 0.000 0.274 72 S C -0.974 173.589 174.600 -0.062 0.000 1.281 72 S CA -0.458 57.626 58.200 -0.194 0.000 1.035 72 S CB 0.142 63.357 63.200 0.025 0.000 0.962 72 S HN 0.483 8.793 8.310 0.000 0.000 0.512 73 Y N 0.414 120.711 120.300 -0.005 0.000 2.889 73 Y HA 0.762 5.303 4.550 -0.015 0.000 0.317 73 Y C -0.506 175.451 175.900 0.096 0.000 1.414 73 Y CA -1.361 56.764 58.100 0.042 0.000 1.091 73 Y CB 0.819 39.293 38.460 0.023 0.000 1.358 73 Y HN 0.449 8.729 8.280 0.000 0.000 0.487 74 S N 0.874 116.836 115.700 0.435 0.000 2.640 74 S HA 0.651 5.108 4.470 -0.023 0.000 0.320 74 S C -1.645 173.165 174.600 0.351 0.000 1.097 74 S CA -0.456 57.916 58.200 0.286 0.000 1.092 74 S CB -0.399 62.889 63.200 0.146 0.000 0.988 74 S HN 0.831 9.141 8.310 0.000 0.000 0.470 75 Y N 2.042 122.474 120.300 0.219 0.000 2.581 75 Y HA 0.833 5.367 4.550 -0.027 0.000 0.345 75 Y C -0.602 175.365 175.900 0.111 0.000 1.036 75 Y CA -0.920 57.278 58.100 0.165 0.000 1.042 75 Y CB 1.137 39.736 38.460 0.231 0.000 1.289 75 Y HN 0.530 8.810 8.280 0.000 0.000 0.471 76 S N 1.924 117.589 115.700 -0.059 0.000 2.634 76 S HA 0.761 5.217 4.470 -0.023 0.000 0.296 76 S C -1.386 173.269 174.600 0.092 0.000 1.104 76 S CA -0.665 57.442 58.200 -0.155 0.000 0.920 76 S CB 1.511 64.678 63.200 -0.056 0.000 1.111 76 S HN 1.343 9.653 8.310 0.000 0.000 0.493 77 c N 1.659 120.295 118.600 0.061 0.000 2.547 77 c HA 0.900 5.456 4.570 -0.023 0.000 0.313 77 c C -0.625 173.506 174.090 0.069 0.000 1.191 77 c CA 0.101 56.512 56.329 0.137 0.000 1.474 77 c CB 0.804 43.438 42.510 0.206 0.000 2.081 77 c HN 1.180 9.410 8.230 0.000 0.000 0.476 78 S N 5.552 121.290 115.700 0.063 0.000 2.706 78 S HA 0.436 4.892 4.470 -0.023 0.000 0.270 78 S C -0.713 173.908 174.600 0.036 0.000 1.163 78 S CA -0.312 57.912 58.200 0.040 0.000 1.042 78 S CB 0.140 63.358 63.200 0.030 0.000 1.079 78 S HN 1.066 9.376 8.310 0.000 0.000 0.474 79 N N 3.351 122.070 118.700 0.031 0.000 2.727 79 N HA -0.159 4.567 4.740 -0.023 0.000 0.251 79 N C 0.367 175.895 175.510 0.030 0.000 1.040 79 N CA 1.652 54.718 53.050 0.026 0.000 0.712 79 N CB -2.089 36.410 38.487 0.021 0.000 0.912 79 N HN 1.759 10.139 8.380 0.000 0.000 0.545 80 T N -3.724 110.852 114.554 0.037 0.000 3.996 80 T HA -0.326 4.011 4.350 -0.023 0.000 0.348 80 T C -0.177 174.545 174.700 0.037 0.000 0.757 80 T CA 1.799 63.922 62.100 0.038 0.000 1.898 80 T CB -1.289 67.595 68.868 0.028 0.000 1.861 80 T HN 0.703 8.943 8.240 0.000 0.000 0.821 81 E N 0.339 120.567 120.200 0.046 0.000 2.155 81 E HA 0.654 4.990 4.350 -0.023 0.000 0.264 81 E C -0.239 176.402 176.600 0.068 0.000 0.886 81 E CA -1.022 55.403 56.400 0.042 0.000 0.752 81 E CB 0.816 30.537 29.700 0.034 0.000 1.133 81 E HN 0.637 8.997 8.360 0.000 0.000 0.414 82 I N 4.157 124.763 120.570 0.060 0.000 2.325 82 I HA 0.298 4.454 4.170 -0.023 0.000 0.291 82 I C -0.189 175.980 176.117 0.087 0.000 1.019 82 I CA -0.358 61.001 61.300 0.098 0.000 1.302 82 I CB 1.639 39.663 38.000 0.039 0.000 1.401 82 I HN 0.448 8.658 8.210 0.000 0.000 0.485 83 T N 5.048 119.686 114.554 0.141 0.000 2.829 83 T HA 0.287 4.624 4.350 -0.023 0.000 0.280 83 T C -0.587 174.194 174.700 0.135 0.000 0.999 83 T CA -0.344 61.814 62.100 0.097 0.000 0.983 83 T CB 1.119 70.030 68.868 0.072 0.000 0.968 83 T HN 0.511 8.751 8.240 0.000 0.000 0.446 84 c N 4.299 122.938 118.600 0.066 0.000 2.200 84 c HA 0.314 4.871 4.570 -0.023 0.000 0.328 84 c C 1.033 175.154 174.090 0.052 0.000 1.148 84 c CA -1.222 55.143 56.329 0.059 0.000 1.624 84 c CB -1.686 40.796 42.510 -0.047 0.000 2.167 84 c HN 0.881 9.111 8.230 0.000 0.000 0.484 85 N N 1.675 120.425 118.700 0.082 0.000 2.292 85 N HA -0.047 4.679 4.740 -0.023 0.000 0.258 85 N C 1.336 176.872 175.510 0.043 0.000 1.261 85 N CA 0.288 53.372 53.050 0.056 0.000 0.845 85 N CB 0.665 39.189 38.487 0.060 0.000 1.064 85 N HN 0.827 9.207 8.380 0.000 0.000 0.471 86 S N 2.271 117.989 115.700 0.029 0.000 2.500 86 S HA -0.215 4.242 4.470 -0.023 0.000 0.239 86 S C 1.446 176.063 174.600 0.028 0.000 0.989 86 S CA 0.877 59.091 58.200 0.023 0.000 0.951 86 S CB -0.197 63.013 63.200 0.016 0.000 0.759 86 S HN 0.745 9.055 8.310 0.000 0.000 0.523 87 K N 0.921 121.342 120.400 0.035 0.000 2.486 87 K HA 0.073 4.379 4.320 -0.023 0.000 0.194 87 K C 0.074 176.703 176.600 0.048 0.000 1.033 87 K CA 0.109 56.418 56.287 0.037 0.000 1.004 87 K CB -0.338 32.184 32.500 0.036 0.000 0.798 87 K HN 0.184 8.434 8.250 0.000 0.000 0.495 88 N N 2.254 120.988 118.700 0.056 0.000 2.492 88 N HA 0.045 4.772 4.740 -0.023 0.000 0.260 88 N C -0.434 175.107 175.510 0.052 0.000 1.215 88 N CA 0.087 53.178 53.050 0.069 0.000 0.923 88 N CB 0.591 39.118 38.487 0.067 0.000 1.092 88 N HN 0.241 8.621 8.380 0.000 0.000 0.448 89 N N 0.286 119.021 118.700 0.058 0.000 2.418 89 N HA 0.195 4.922 4.740 -0.023 0.000 0.283 89 N C 1.055 176.594 175.510 0.048 0.000 1.267 89 N CA -0.353 52.726 53.050 0.048 0.000 0.975 89 N CB 0.494 39.011 38.487 0.050 0.000 1.167 89 N HN 0.510 8.890 8.380 0.000 0.000 0.581 90 A N 0.598 123.443 122.820 0.042 0.000 1.862 90 A HA -0.257 4.049 4.320 -0.023 0.000 0.217 90 A C 2.519 180.134 177.584 0.051 0.000 1.251 90 A CA 2.308 54.369 52.037 0.039 0.000 0.673 90 A CB -1.489 17.521 19.000 0.018 0.000 0.843 90 A HN 0.815 8.965 8.150 0.000 0.000 0.458 91 c N -0.757 117.859 118.600 0.026 0.000 2.385 91 c HA -0.204 4.352 4.570 -0.023 0.000 0.275 91 c C 2.690 176.816 174.090 0.061 0.000 1.207 91 c CA 2.098 58.436 56.329 0.014 0.000 1.760 91 c CB -1.663 40.842 42.510 -0.008 0.000 2.051 91 c HN 0.723 8.953 8.230 0.000 0.000 0.467 92 E N 0.722 120.962 120.200 0.068 0.000 2.031 92 E HA -0.072 4.264 4.350 -0.023 0.000 0.193 92 E C 2.466 179.070 176.600 0.006 0.000 0.994 92 E CA 1.702 58.154 56.400 0.088 0.000 0.800 92 E CB -0.592 29.190 29.700 0.137 0.000 0.752 92 E HN 0.719 9.079 8.360 0.000 0.000 0.447 93 A N 0.526 123.357 122.820 0.018 0.000 1.873 93 A HA -0.254 4.052 4.320 -0.023 0.000 0.218 93 A C 2.151 179.688 177.584 -0.080 0.000 1.193 93 A CA 1.730 53.745 52.037 -0.036 0.000 0.629 93 A CB -1.046 17.957 19.000 0.005 0.000 0.826 93 A HN 0.332 8.482 8.150 0.000 0.000 0.447 94 F N 0.638 120.508 119.950 -0.133 0.000 2.025 94 F HA -0.221 4.304 4.527 -0.005 0.000 0.297 94 F C 2.134 177.809 175.800 -0.207 0.000 1.132 94 F CA 2.187 60.098 58.000 -0.148 0.000 1.191 94 F CB -0.357 38.569 39.000 -0.123 0.000 0.963 94 F HN 0.197 8.497 8.300 0.000 0.000 0.481 95 I N -0.560 120.042 120.570 0.053 0.000 2.315 95 I HA -0.393 3.764 4.170 -0.023 0.000 0.251 95 I C 2.787 178.649 176.117 -0.425 0.000 1.125 95 I CA 1.275 62.504 61.300 -0.120 0.000 1.392 95 I CB -0.902 37.044 38.000 -0.090 0.000 1.065 95 I HN 0.435 8.645 8.210 0.000 0.000 0.424 96 c N 1.423 119.620 118.600 -0.672 0.000 2.425 96 c HA -0.135 4.422 4.570 -0.023 0.000 0.277 96 c C 2.684 176.431 174.090 -0.572 0.000 1.280 96 c CA 1.183 56.871 56.329 -1.068 0.000 1.744 96 c CB -1.266 40.741 42.510 -0.839 0.000 1.989 96 c HN 0.512 8.742 8.230 0.000 0.000 0.491 97 N N 0.000 118.433 118.700 -0.445 0.000 2.216 97 N HA -0.083 4.644 4.740 -0.023 0.000 0.183 97 N C 1.723 176.999 175.510 -0.390 0.000 1.017 97 N CA 1.605 54.427 53.050 -0.379 0.000 0.861 97 N CB -0.556 37.703 38.487 -0.379 0.000 0.986 97 N HN 0.565 8.945 8.380 0.000 0.000 0.428 98 c N 1.206 119.529 118.600 -0.461 0.000 2.401 98 c HA -0.120 4.437 4.570 -0.023 0.000 0.276 98 c C 2.290 176.169 174.090 -0.352 0.000 1.233 98 c CA 0.589 56.658 56.329 -0.433 0.000 1.753 98 c CB -0.839 41.437 42.510 -0.389 0.000 2.029 98 c HN 0.412 8.642 8.230 0.000 0.000 0.478 99 D N -0.147 120.055 120.400 -0.330 0.000 2.091 99 D HA -0.091 4.536 4.640 -0.023 0.000 0.199 99 D C 2.315 178.527 176.300 -0.147 0.000 0.980 99 D CA 0.875 54.702 54.000 -0.289 0.000 0.831 99 D CB -0.489 40.173 40.800 -0.229 0.000 0.987 99 D HN 0.415 8.785 8.370 0.000 0.000 0.460 100 R N 0.710 121.095 120.500 -0.190 0.000 2.097 100 R HA -0.174 4.153 4.340 -0.023 0.000 0.236 100 R C 1.792 178.008 176.300 -0.139 0.000 1.135 100 R CA 1.653 57.664 56.100 -0.148 0.000 0.934 100 R CB -0.203 30.007 30.300 -0.151 0.000 0.846 100 R HN 0.137 8.407 8.270 0.000 0.000 0.431 101 N N 0.323 118.926 118.700 -0.161 0.000 2.137 101 N HA -0.190 4.537 4.740 -0.023 0.000 0.190 101 N C 1.629 177.057 175.510 -0.137 0.000 1.017 101 N CA 1.532 54.500 53.050 -0.137 0.000 0.859 101 N CB -0.287 38.108 38.487 -0.153 0.000 1.002 101 N HN 0.400 8.780 8.380 0.000 0.000 0.428 102 A N 1.111 123.826 122.820 -0.175 0.000 1.898 102 A HA 0.068 4.375 4.320 -0.023 0.000 0.216 102 A C 2.439 179.676 177.584 -0.579 0.000 1.181 102 A CA 1.746 53.589 52.037 -0.323 0.000 0.620 102 A CB -0.765 18.055 19.000 -0.299 0.000 0.819 102 A HN 0.313 8.463 8.150 0.000 0.000 0.442 103 A N 0.218 122.806 122.820 -0.386 0.000 1.851 103 A HA -0.147 4.159 4.320 -0.023 0.000 0.216 103 A C 2.125 179.614 177.584 -0.158 0.000 1.195 103 A CA 1.656 53.489 52.037 -0.341 0.000 0.622 103 A CB -0.775 18.118 19.000 -0.179 0.000 0.831 103 A HN 0.487 8.637 8.150 0.000 0.000 0.444 104 I N -0.840 119.670 120.570 -0.100 0.000 2.151 104 I HA -0.381 3.775 4.170 -0.023 0.000 0.243 104 I C 2.748 178.867 176.117 0.005 0.000 1.080 104 I CA 1.593 62.871 61.300 -0.037 0.000 1.339 104 I CB -0.533 37.442 38.000 -0.041 0.000 1.039 104 I HN 0.589 8.799 8.210 0.000 0.000 0.409 105 c N 0.836 119.440 118.600 0.006 0.000 2.413 105 c HA -0.246 4.310 4.570 -0.023 0.000 0.278 105 c C 2.807 177.009 174.090 0.185 0.000 1.224 105 c CA 0.829 57.210 56.329 0.086 0.000 1.732 105 c CB -1.132 41.444 42.510 0.110 0.000 2.050 105 c HN 0.456 8.686 8.230 0.000 0.000 0.463 106 F N 2.176 122.032 119.950 -0.156 0.000 2.115 106 F HA -0.152 4.365 4.527 -0.018 0.000 0.300 106 F C 2.894 178.652 175.800 -0.070 0.000 1.092 106 F CA 1.930 59.792 58.000 -0.230 0.000 1.245 106 F CB -1.490 37.178 39.000 -0.553 0.000 0.995 106 F HN 0.436 8.736 8.300 0.000 0.000 0.481 107 S N -0.841 114.953 115.700 0.156 0.000 2.515 107 S HA -0.098 4.359 4.470 -0.023 0.000 0.231 107 S C 1.468 176.120 174.600 0.086 0.000 0.987 107 S CA 0.742 59.010 58.200 0.113 0.000 0.936 107 S CB -0.388 62.853 63.200 0.070 0.000 0.766 107 S HN 0.462 8.772 8.310 0.000 0.000 0.528 108 K N 0.588 121.035 120.400 0.078 0.000 2.374 108 K HA 0.448 4.755 4.320 -0.023 0.000 0.202 108 K C 0.125 176.759 176.600 0.056 0.000 1.040 108 K CA 0.158 56.479 56.287 0.058 0.000 1.085 108 K CB 1.028 33.553 32.500 0.042 0.000 0.873 108 K HN 0.404 8.654 8.250 0.000 0.000 0.539 109 A N 2.529 125.386 122.820 0.061 0.000 2.312 109 A HA 0.514 4.821 4.320 -0.023 0.000 0.326 109 A C -2.534 175.087 177.584 0.061 0.000 1.172 109 A CA -1.510 50.552 52.037 0.043 0.000 0.821 109 A CB 0.376 19.378 19.000 0.002 0.000 1.166 109 A HN -0.093 8.057 8.150 0.000 0.000 0.493 110 P HA 0.182 4.602 4.420 0.000 0.000 0.270 110 P C -1.266 176.100 177.300 0.110 0.000 1.223 110 P CA 0.388 63.539 63.100 0.085 0.000 0.785 110 P CB 0.187 31.925 31.700 0.063 0.000 0.923 111 Y N 1.860 122.178 120.300 0.030 0.000 2.326 111 Y HA 0.367 4.901 4.550 -0.026 0.000 0.331 111 Y C -0.608 175.341 175.900 0.080 0.000 0.962 111 Y CA -0.617 57.512 58.100 0.048 0.000 1.167 111 Y CB 0.892 39.354 38.460 0.004 0.000 1.148 111 Y HN 0.254 8.534 8.280 0.000 0.000 0.463 112 N N 6.779 125.453 118.700 -0.043 0.000 2.511 112 N HA 0.126 4.852 4.740 -0.023 0.000 0.249 112 N C 0.741 176.183 175.510 -0.115 0.000 0.971 112 N CA -0.416 52.583 53.050 -0.086 0.000 0.938 112 N CB 1.885 40.179 38.487 -0.322 0.000 1.131 112 N HN 0.789 9.169 8.380 0.000 0.000 0.505 113 K N 2.337 122.774 120.400 0.063 0.000 2.228 113 K HA -0.192 4.115 4.320 -0.023 0.000 0.205 113 K C 1.289 177.843 176.600 -0.076 0.000 1.045 113 K CA 1.420 57.759 56.287 0.087 0.000 0.931 113 K CB 0.335 32.892 32.500 0.094 0.000 0.727 113 K HN 0.512 8.762 8.250 0.000 0.000 0.458 114 E N -0.277 119.818 120.200 -0.175 0.000 2.268 114 E HA -0.205 4.132 4.350 -0.023 0.000 0.195 114 E C 0.777 177.267 176.600 -0.183 0.000 0.995 114 E CA 1.369 57.652 56.400 -0.195 0.000 0.836 114 E CB -0.467 29.088 29.700 -0.241 0.000 0.763 114 E HN 0.661 9.021 8.360 0.000 0.000 0.491 115 H N 0.064 118.910 119.070 -0.373 0.000 2.539 115 H HA 0.182 4.724 4.556 -0.024 0.000 0.269 115 H C 0.475 175.272 175.328 -0.885 0.000 0.980 115 H CA -0.410 55.278 56.048 -0.601 0.000 1.152 115 H CB 0.549 29.913 29.762 -0.663 0.000 1.407 115 H HN -0.067 8.213 8.280 0.000 0.000 0.564 116 K N 1.046 121.135 120.400 -0.518 0.000 2.126 116 K HA 0.014 4.321 4.320 -0.023 0.000 0.257 116 K C 0.016 176.515 176.600 -0.169 0.000 1.007 116 K CA -0.205 55.881 56.287 -0.335 0.000 0.928 116 K CB 0.288 32.766 32.500 -0.037 0.000 1.013 116 K HN 0.136 8.386 8.250 0.000 0.000 0.473 117 N N 0.709 119.359 118.700 -0.083 0.000 2.702 117 N HA -0.265 4.462 4.740 -0.023 0.000 0.255 117 N C -0.899 174.578 175.510 -0.055 0.000 0.983 117 N CA 0.180 53.206 53.050 -0.041 0.000 0.768 117 N CB -0.819 37.660 38.487 -0.014 0.000 0.918 117 N HN 0.333 8.713 8.380 0.000 0.000 0.540 118 L N 0.519 121.686 121.223 -0.094 0.000 2.467 118 L HA 0.081 4.408 4.340 -0.023 0.000 0.270 118 L C 0.551 177.424 176.870 0.005 0.000 1.205 118 L CA 0.311 55.109 54.840 -0.069 0.000 0.828 118 L CB 0.568 42.547 42.059 -0.133 0.000 1.101 118 L HN 0.067 8.297 8.230 0.000 0.000 0.479 119 D N 1.573 122.027 120.400 0.091 0.000 2.374 119 D HA 0.034 4.661 4.640 -0.023 0.000 0.240 119 D C 1.144 177.496 176.300 0.086 0.000 1.229 119 D CA 0.531 54.588 54.000 0.095 0.000 0.895 119 D CB 0.998 41.880 40.800 0.136 0.000 1.046 119 D HN 0.750 9.120 8.370 0.000 0.000 0.498 120 T N 1.657 116.220 114.554 0.016 0.000 2.746 120 T HA -0.172 4.164 4.350 -0.023 0.000 0.267 120 T C 1.680 176.355 174.700 -0.041 0.000 1.039 120 T CA 0.898 62.988 62.100 -0.017 0.000 1.142 120 T CB -0.068 68.777 68.868 -0.038 0.000 0.866 120 T HN 0.318 8.558 8.240 0.000 0.000 0.444 121 K N 0.942 121.312 120.400 -0.050 0.000 2.152 121 K HA -0.046 4.261 4.320 -0.023 0.000 0.206 121 K C 2.447 178.968 176.600 -0.132 0.000 1.048 121 K CA 1.325 57.568 56.287 -0.074 0.000 0.933 121 K CB -0.117 32.347 32.500 -0.061 0.000 0.721 121 K HN 0.422 8.672 8.250 0.000 0.000 0.447 122 K N -0.549 119.732 120.400 -0.199 0.000 2.284 122 K HA -0.025 4.281 4.320 -0.023 0.000 0.198 122 K C 0.567 176.755 176.600 -0.687 0.000 1.048 122 K CA 0.729 56.740 56.287 -0.460 0.000 0.987 122 K CB 0.415 32.558 32.500 -0.594 0.000 0.800 122 K HN 0.082 8.332 8.250 0.000 0.000 0.486 123 Y N -1.054 119.210 120.300 -0.060 0.000 2.563 123 Y HA 0.252 4.789 4.550 -0.022 0.000 0.250 123 Y C 0.271 176.118 175.900 -0.088 0.000 1.126 123 Y CA -0.892 57.166 58.100 -0.071 0.000 1.231 123 Y CB 0.430 38.841 38.460 -0.082 0.000 1.288 123 Y HN -0.029 8.251 8.280 0.000 0.000 0.537 124 c N 0.000 118.599 118.600 -0.001 0.000 2.653 124 c HA 0.000 4.556 4.570 -0.023 0.000 0.325 124 c CA 0.000 56.295 56.329 -0.056 0.000 1.963 124 c CB 0.000 42.442 42.510 -0.114 0.000 2.134 124 c HN 0.000 8.230 8.230 0.000 0.000 0.568