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 2joz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIMVSGCQQQ KEETPFYYGT WDEGRAPGPT DGVKSATVTF TEDEVVETEV DATA SEQUENCE MEGRGEVQLP FMAYKVISQS TDGSIEIQYL GPYYPLKSTL KRGENGTLIW DATA SEQUENCE EQNGQRKTMT RIESKTGREE KDEKSKSLEH HHHHH 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 I N -0.272 120.298 120.570 -0.000 0.000 3.074 2 I HA 0.483 4.653 4.170 -0.000 0.000 0.310 2 I C -2.047 174.070 176.117 -0.000 0.000 1.153 2 I CA -1.043 60.257 61.300 -0.000 0.000 0.993 2 I CB 2.034 40.034 38.000 -0.000 0.000 1.237 2 I HN 0.319 8.529 8.210 -0.000 0.000 0.443 3 M N 3.669 123.269 119.600 -0.000 0.000 2.101 3 M HA 0.307 4.787 4.480 0.000 0.000 0.340 3 M C -0.891 175.409 176.300 -0.000 0.000 1.057 3 M CA -0.610 54.690 55.300 0.000 0.000 0.984 3 M CB 0.798 33.398 32.600 0.000 0.000 1.560 3 M HN 0.049 8.339 8.290 -0.000 0.000 0.435 4 V N 6.975 126.889 119.914 -0.000 0.000 2.421 4 V HA -0.117 4.003 4.120 -0.000 0.000 0.271 4 V C -0.072 176.022 176.094 -0.000 0.000 1.031 4 V CA 0.317 62.617 62.300 -0.000 0.000 1.032 4 V CB 0.039 31.862 31.823 -0.000 0.000 1.009 4 V HN 0.263 8.453 8.190 -0.000 0.000 0.477 5 S N 6.519 122.219 115.700 -0.000 0.000 2.614 5 S HA -0.032 4.437 4.470 -0.000 0.000 0.265 5 S C 0.091 174.691 174.600 -0.001 0.000 1.303 5 S CA 0.556 58.756 58.200 -0.000 0.000 1.000 5 S CB 0.382 63.581 63.200 -0.001 0.000 0.935 5 S HN 0.148 8.458 8.310 -0.000 0.000 0.551 6 G N 2.063 110.863 108.800 -0.001 0.000 2.341 6 G HA2 0.175 4.134 3.960 -0.001 0.000 0.300 6 G HA3 0.175 4.134 3.960 -0.000 0.000 0.300 6 G C -1.918 172.982 174.900 -0.000 0.000 1.706 6 G CA -0.506 44.594 45.100 -0.001 0.000 0.916 6 G HN 0.471 8.761 8.290 -0.001 0.000 0.716 7 C N 0.373 119.673 119.300 -0.000 0.000 3.108 7 C HA 0.256 4.716 4.460 0.000 0.000 0.459 7 C C 0.175 175.165 174.990 0.000 0.000 1.439 7 C CA -0.451 58.567 59.018 -0.000 0.000 2.376 7 C CB 0.333 28.072 27.740 -0.001 0.000 2.844 7 C HN 0.265 8.495 8.230 -0.001 0.000 0.516 8 Q N -0.767 119.033 119.800 -0.000 0.000 0.567 8 Q HA -0.165 4.175 4.340 -0.000 0.000 0.319 8 Q C -1.338 174.662 176.000 0.001 0.000 1.079 8 Q CA 1.077 56.880 55.803 0.000 0.000 0.350 8 Q CB -0.668 28.070 28.738 0.000 0.000 5.449 8 Q HN -0.221 8.048 8.270 -0.001 0.000 0.341 9 Q N -1.178 118.623 119.800 0.001 0.000 2.416 9 Q HA 0.218 4.560 4.340 0.004 0.000 0.281 9 Q C -1.807 174.195 176.000 0.003 0.000 1.067 9 Q CA -0.842 54.963 55.803 0.003 0.000 0.809 9 Q CB 1.953 30.692 28.738 0.003 0.000 1.418 9 Q HN 0.032 8.302 8.270 0.001 0.000 0.411 10 Q N 1.600 121.403 119.800 0.005 0.000 2.294 10 Q HA 0.099 4.521 4.340 0.001 -0.081 0.257 10 Q C -0.478 175.523 176.000 0.003 0.000 0.955 10 Q CA -0.505 55.300 55.803 0.003 0.000 0.936 10 Q CB 0.648 29.388 28.738 0.005 0.000 1.188 10 Q HN 0.255 8.529 8.270 0.007 0.000 0.420 11 K N 2.852 123.251 120.400 -0.001 0.000 2.305 11 K HA -0.090 4.230 4.320 0.000 0.000 0.199 11 K C -0.182 176.414 176.600 -0.006 0.000 1.047 11 K CA 0.153 56.438 56.287 -0.002 0.000 0.976 11 K CB 0.192 32.690 32.500 -0.003 0.000 0.765 11 K HN 0.461 8.710 8.250 -0.002 0.000 0.474 12 E N -1.238 118.957 120.200 -0.008 0.000 2.338 12 E HA -0.022 4.317 4.350 -0.019 0.000 0.272 12 E C -0.822 175.769 176.600 -0.015 0.000 1.029 12 E CA -0.740 55.651 56.400 -0.015 0.000 0.872 12 E CB -0.166 29.524 29.700 -0.017 0.000 1.015 12 E HN -0.379 7.954 8.360 -0.006 0.023 0.417 13 E N 2.920 123.104 120.200 -0.027 0.000 2.415 13 E HA -0.120 4.226 4.350 -0.007 0.000 0.262 13 E C -0.532 176.049 176.600 -0.030 0.000 1.038 13 E CA 0.209 56.593 56.400 -0.027 0.000 0.921 13 E CB 0.412 30.082 29.700 -0.050 0.000 0.950 13 E HN 0.114 8.453 8.360 -0.034 0.000 0.438 14 T N 3.395 117.947 114.554 -0.002 0.000 3.198 14 T HA 0.226 4.564 4.350 -0.020 0.000 0.352 14 T C -2.328 172.408 174.700 0.060 0.000 1.197 14 T CA -2.510 59.598 62.100 0.014 0.000 1.427 14 T CB 0.500 69.390 68.868 0.037 0.000 0.983 14 T HN -0.021 8.230 8.240 0.018 0.000 0.560 15 P HA 0.200 4.696 4.420 0.126 0.000 0.276 15 P C 0.402 177.706 177.300 0.008 0.000 1.264 15 P CA -0.593 62.505 63.100 -0.003 0.000 0.769 15 P CB 0.253 31.829 31.700 -0.207 0.000 0.840 16 F N 3.391 123.401 119.950 0.099 0.000 2.546 16 F HA -0.298 4.309 4.527 0.134 0.000 0.298 16 F C -0.628 175.318 175.800 0.243 0.000 1.120 16 F CA 1.355 59.443 58.000 0.146 0.000 1.456 16 F CB -0.943 38.128 39.000 0.118 0.000 1.088 16 F HN 0.277 8.855 8.300 0.464 0.000 0.572 17 Y N -6.653 113.277 120.300 -0.617 0.000 2.510 17 Y HA -0.023 4.205 4.550 -0.537 0.000 0.273 17 Y C -1.319 174.455 175.900 -0.211 0.000 1.119 17 Y CA -1.935 55.778 58.100 -0.644 0.000 1.286 17 Y CB -0.571 37.215 38.460 -1.123 0.000 1.061 17 Y HN -0.615 7.273 8.280 -0.561 0.055 0.542 18 Y N 2.344 122.143 120.300 -0.835 0.000 2.359 18 Y HA -0.201 3.995 4.550 -0.591 0.000 0.330 18 Y C -0.755 175.030 175.900 -0.191 0.000 1.143 18 Y CA 2.798 60.542 58.100 -0.593 0.000 1.318 18 Y CB 0.889 38.987 38.460 -0.603 0.000 1.234 18 Y HN -0.786 6.996 8.280 -0.567 0.158 0.522 19 G N 4.896 113.391 108.800 -0.508 0.000 2.260 19 G HA2 -0.139 3.561 3.960 -0.433 0.000 0.250 19 G HA3 -0.139 3.531 3.960 -0.482 0.000 0.250 19 G C -2.598 172.105 174.900 -0.329 0.000 1.340 19 G CA -0.364 44.471 45.100 -0.442 0.000 1.056 19 G HN -0.411 7.418 8.290 -0.769 0.000 0.471 20 T N 2.457 116.741 114.554 -0.450 0.000 2.841 20 T HA 0.876 5.444 4.350 0.001 -0.217 0.285 20 T C -1.365 173.128 174.700 -0.344 0.000 0.991 20 T CA -0.365 61.599 62.100 -0.226 0.000 0.966 20 T CB 2.192 70.980 68.868 -0.133 0.000 0.962 20 T HN 0.174 8.077 8.240 -0.561 0.000 0.438 21 W N 4.975 126.352 121.300 0.128 0.000 2.666 21 W HA 0.581 5.500 4.660 0.107 -0.195 0.334 21 W C -1.250 175.343 176.519 0.122 0.000 1.051 21 W CA -1.726 55.706 57.345 0.145 0.000 1.224 21 W CB 2.877 32.479 29.460 0.237 0.000 1.405 21 W HN 1.181 9.489 8.180 0.403 0.114 0.513 22 D N 1.012 121.599 120.400 0.312 0.000 2.280 22 D HA 0.114 4.842 4.640 0.147 0.000 0.243 22 D C -0.633 175.778 176.300 0.184 0.000 1.129 22 D CA -0.059 54.053 54.000 0.187 0.000 0.848 22 D CB 2.359 43.231 40.800 0.119 0.000 1.107 22 D HN 0.855 9.310 8.370 0.335 0.116 0.471 23 E N 9.015 129.290 120.200 0.125 0.000 2.511 23 E HA 0.265 4.670 4.350 0.091 0.000 0.214 23 E C -0.121 176.466 176.600 -0.021 0.000 1.062 23 E CA -2.194 54.244 56.400 0.063 0.000 1.213 23 E CB -0.221 29.513 29.700 0.056 0.000 1.214 23 E HN 0.561 8.882 8.360 0.112 0.106 0.441 24 G N 0.950 109.754 108.800 0.007 0.000 3.008 24 G HA2 -0.043 3.887 3.960 -0.050 0.000 0.272 24 G HA3 -0.043 4.072 3.960 -0.001 -0.155 0.272 24 G C -0.562 174.321 174.900 -0.028 0.000 0.764 24 G CA 0.044 45.132 45.100 -0.021 0.000 2.029 24 G HN -0.261 8.304 8.290 0.047 -0.247 0.587 25 R N 1.439 121.902 120.500 -0.062 0.000 2.603 25 R HA 0.150 4.472 4.340 -0.029 0.000 0.225 25 R C -0.774 175.483 176.300 -0.073 0.000 1.300 25 R CA -1.364 54.703 56.100 -0.056 0.000 1.075 25 R CB 2.115 32.382 30.300 -0.054 0.000 1.663 25 R HN 0.111 8.252 8.270 -0.100 0.069 0.546 26 A N -0.354 122.424 122.820 -0.070 0.000 2.388 26 A HA 0.132 4.417 4.320 -0.058 0.000 0.257 26 A C -1.543 175.988 177.584 -0.088 0.000 1.095 26 A CA -1.522 50.472 52.037 -0.071 0.000 0.791 26 A CB -0.851 18.108 19.000 -0.067 0.000 1.029 26 A HN 0.072 8.183 8.150 -0.065 0.000 0.489 27 P HA 0.096 4.645 4.420 -0.079 -0.176 0.286 27 P C -1.115 176.143 177.300 -0.071 0.000 1.293 27 P CA -0.731 62.328 63.100 -0.068 0.000 0.770 27 P CB 0.917 32.589 31.700 -0.046 0.000 1.206 28 G N -1.743 107.025 108.800 -0.054 0.000 3.085 28 G HA2 0.293 4.206 3.960 -0.078 0.000 0.264 28 G HA3 0.293 4.205 3.960 -0.081 0.000 0.264 28 G C -2.358 172.527 174.900 -0.025 0.000 1.206 28 G CA -0.410 44.654 45.100 -0.061 0.000 0.809 28 G HN 0.077 8.243 8.290 -0.036 0.103 0.592 29 P HA 0.101 4.525 4.420 0.008 0.000 0.300 29 P C 1.100 178.417 177.300 0.027 0.000 1.294 29 P CA -0.460 62.649 63.100 0.015 0.000 0.757 29 P CB 0.256 31.977 31.700 0.034 0.000 1.377 30 T N -5.006 109.569 114.554 0.035 0.000 2.778 30 T HA -0.388 3.977 4.350 0.025 0.000 0.269 30 T C -0.195 174.539 174.700 0.057 0.000 1.050 30 T CA 2.723 64.846 62.100 0.037 0.000 1.137 30 T CB -0.258 68.631 68.868 0.037 0.000 0.860 30 T HN 0.200 8.460 8.240 0.034 0.000 0.468 31 D N 0.124 120.577 120.400 0.088 0.000 2.388 31 D HA 0.067 4.787 4.640 0.134 0.000 0.221 31 D C -0.558 175.833 176.300 0.153 0.000 1.133 31 D CA 0.087 54.173 54.000 0.144 0.000 0.831 31 D CB -0.245 40.672 40.800 0.194 0.000 0.962 31 D HN -0.194 8.203 8.370 0.083 0.023 0.502 32 G N 1.297 110.150 108.800 0.088 0.000 3.628 32 G HA2 0.199 4.220 3.960 0.101 0.000 0.328 32 G HA3 0.199 4.123 3.960 0.015 0.046 0.328 32 G C -1.287 173.631 174.900 0.031 0.000 1.200 32 G CA -0.791 44.344 45.100 0.059 0.000 1.364 32 G HN 0.031 8.136 8.290 0.064 0.223 0.503 33 V N 5.208 125.156 119.914 0.056 0.000 2.814 33 V HA -0.402 3.728 4.120 0.017 0.000 0.307 33 V C 0.945 177.017 176.094 -0.037 0.000 1.089 33 V CA 1.591 63.902 62.300 0.019 0.000 1.212 33 V CB 0.339 32.193 31.823 0.051 0.000 0.912 33 V HN -0.418 7.844 8.190 0.120 0.000 0.497 34 K N 5.128 125.508 120.400 -0.033 0.000 2.063 34 K HA -0.281 4.011 4.320 -0.046 0.000 0.208 34 K C -0.288 176.272 176.600 -0.067 0.000 1.048 34 K CA 3.060 59.320 56.287 -0.044 0.000 0.928 34 K CB 0.525 33.008 32.500 -0.028 0.000 0.713 34 K HN 0.248 8.487 8.250 -0.019 0.000 0.442 35 S N -5.586 110.072 115.700 -0.069 0.000 2.596 35 S HA 0.237 4.638 4.470 -0.116 0.000 0.270 35 S C -2.152 172.398 174.600 -0.083 0.000 1.155 35 S CA -1.041 57.110 58.200 -0.082 0.000 0.827 35 S CB 3.410 66.585 63.200 -0.041 0.000 1.130 35 S HN -0.859 7.402 8.310 -0.052 0.018 0.467 36 A N -0.228 122.541 122.820 -0.086 0.000 2.539 36 A HA 0.724 5.143 4.320 -0.008 -0.104 0.296 36 A C -1.948 175.652 177.584 0.027 0.000 1.073 36 A CA -0.675 51.339 52.037 -0.039 0.000 0.700 36 A CB 4.030 22.974 19.000 -0.093 0.000 1.296 36 A HN 0.376 8.474 8.150 -0.086 0.000 0.405 37 T N -0.698 113.894 114.554 0.064 0.000 2.893 37 T HA 0.882 5.501 4.350 0.145 -0.182 0.293 37 T C -1.858 172.925 174.700 0.138 0.000 1.027 37 T CA -1.813 60.353 62.100 0.109 0.000 0.988 37 T CB 3.401 72.314 68.868 0.074 0.000 1.043 37 T HN 1.058 9.206 8.240 0.057 0.126 0.461 38 V N 4.862 124.912 119.914 0.226 0.000 2.417 38 V HA 0.484 4.670 4.120 0.110 0.000 0.291 38 V C -1.971 174.223 176.094 0.166 0.000 1.024 38 V CA -2.956 59.463 62.300 0.197 0.000 0.861 38 V CB 2.799 34.824 31.823 0.336 0.000 0.985 38 V HN 1.020 9.283 8.190 0.308 0.112 0.436 39 T N 12.327 126.881 114.554 0.000 0.000 2.771 39 T HA 0.472 5.017 4.350 0.053 -0.163 0.281 39 T C -1.198 173.409 174.700 -0.155 0.000 0.982 39 T CA -0.113 61.974 62.100 -0.022 0.000 0.978 39 T CB 1.028 69.881 68.868 -0.026 0.000 0.930 39 T HN 1.074 9.194 8.240 -0.030 0.102 0.447 40 F N 7.888 127.786 119.950 -0.087 0.000 2.385 40 F HA 0.251 4.780 4.527 0.002 0.000 0.360 40 F C -0.149 175.527 175.800 -0.207 0.000 1.122 40 F CA -0.243 57.697 58.000 -0.100 0.000 1.090 40 F CB 0.840 39.793 39.000 -0.077 0.000 1.150 40 F HN 0.641 9.041 8.300 0.167 0.000 0.472 41 T N 4.573 119.232 114.554 0.174 0.000 2.893 41 T HA 0.335 4.776 4.350 0.151 0.000 0.279 41 T C 0.348 175.310 174.700 0.438 0.000 0.991 41 T CA -1.887 60.346 62.100 0.220 0.000 0.950 41 T CB 2.146 71.088 68.868 0.123 0.000 1.223 41 T HN -0.010 8.348 8.240 0.197 0.000 0.585 42 E N 1.263 121.667 120.200 0.340 0.000 2.037 42 E HA -0.432 4.101 4.350 0.305 0.000 0.214 42 E C 0.820 177.560 176.600 0.232 0.000 1.041 42 E CA 3.810 60.371 56.400 0.268 0.000 0.872 42 E CB 0.045 29.817 29.700 0.120 0.000 0.785 42 E HN 0.543 9.055 8.360 0.253 0.000 0.476 43 D N -5.846 114.611 120.400 0.096 0.000 2.527 43 D HA 0.185 4.505 4.640 -0.533 0.000 0.224 43 D C -1.337 174.939 176.300 -0.040 0.000 1.217 43 D CA 0.197 54.089 54.000 -0.180 0.000 0.819 43 D CB 0.991 41.690 40.800 -0.169 0.000 1.061 43 D HN 0.176 8.603 8.370 0.095 0.000 0.515 44 E N -3.148 117.223 120.200 0.283 0.000 2.343 44 E HA 0.579 5.324 4.350 0.441 -0.130 0.270 44 E C -2.138 174.705 176.600 0.404 0.000 0.895 44 E CA -1.992 54.628 56.400 0.366 0.000 0.767 44 E CB 3.296 33.110 29.700 0.191 0.000 1.248 44 E HN -0.635 7.844 8.360 0.301 0.061 0.440 45 V N 0.892 121.005 119.914 0.332 0.000 2.459 45 V HA 0.293 4.497 4.120 -0.025 -0.099 0.295 45 V C -1.598 174.557 176.094 0.103 0.000 1.029 45 V CA -1.205 61.140 62.300 0.074 0.000 0.874 45 V CB 2.138 33.915 31.823 -0.077 0.000 0.985 45 V HN 1.048 9.355 8.190 0.398 0.122 0.438 46 V N 7.357 127.283 119.914 0.020 0.000 2.409 46 V HA 0.323 4.532 4.120 0.148 0.000 0.291 46 V C -1.519 174.593 176.094 0.031 0.000 1.020 46 V CA -1.467 60.882 62.300 0.082 0.000 0.848 46 V CB 1.955 33.839 31.823 0.103 0.000 0.990 46 V HN 1.028 9.168 8.190 -0.082 0.000 0.430 47 E N 8.323 128.557 120.200 0.057 0.000 2.249 47 E HA 0.320 4.704 4.350 0.057 0.000 0.280 47 E C -0.858 175.784 176.600 0.071 0.000 1.016 47 E CA -0.485 55.950 56.400 0.058 0.000 0.830 47 E CB 2.019 31.746 29.700 0.045 0.000 1.081 47 E HN 0.684 9.088 8.360 0.073 0.000 0.395 48 T N 6.108 120.705 114.554 0.072 0.000 2.848 48 T HA 0.760 5.370 4.350 0.062 -0.223 0.285 48 T C -1.045 173.694 174.700 0.065 0.000 0.995 48 T CA -1.356 60.782 62.100 0.063 0.000 0.970 48 T CB 2.008 70.904 68.868 0.047 0.000 0.976 48 T HN 0.861 9.148 8.240 0.077 0.000 0.441 49 E N 5.382 125.620 120.200 0.063 0.000 2.234 49 E HA 0.493 4.968 4.350 0.032 -0.106 0.266 49 E C -1.389 175.223 176.600 0.021 0.000 0.877 49 E CA -1.503 54.928 56.400 0.051 0.000 0.758 49 E CB 3.668 33.435 29.700 0.111 0.000 1.170 49 E HN 0.318 8.713 8.360 0.058 0.000 0.415 50 V N 5.120 125.037 119.914 0.005 0.000 2.353 50 V HA -0.000 4.215 4.120 0.000 -0.096 0.264 50 V C -0.745 175.345 176.094 -0.007 0.000 1.049 50 V CA -0.376 61.922 62.300 -0.002 0.000 0.896 50 V CB -0.930 30.890 31.823 -0.006 0.000 1.025 50 V HN 0.846 8.913 8.190 -0.004 0.121 0.475 51 M N 8.117 127.712 119.600 -0.008 0.000 2.264 51 M HA 0.213 4.689 4.480 -0.007 0.000 0.352 51 M C -0.840 175.454 176.300 -0.010 0.000 1.173 51 M CA -0.740 54.553 55.300 -0.011 0.000 1.075 51 M CB 2.027 34.615 32.600 -0.020 0.000 1.621 51 M HN 0.525 8.712 8.290 -0.008 0.098 0.457 52 E N 4.255 124.449 120.200 -0.009 0.000 2.406 52 E HA -0.305 4.040 4.350 -0.008 0.000 0.258 52 E C 0.568 177.163 176.600 -0.008 0.000 1.043 52 E CA 1.342 57.737 56.400 -0.008 0.000 0.929 52 E CB -0.178 29.518 29.700 -0.007 0.000 0.969 52 E HN 0.540 8.895 8.360 -0.008 0.000 0.462 53 G N 7.078 115.873 108.800 -0.008 0.000 2.213 53 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.236 53 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.236 53 G C 0.175 175.070 174.900 -0.008 0.000 0.991 53 G CA 0.088 45.183 45.100 -0.007 0.000 0.629 53 G HN 0.479 8.765 8.290 -0.007 0.000 0.517 54 R N 0.620 121.114 120.500 -0.010 0.000 2.225 54 R HA 0.260 4.593 4.340 -0.011 0.000 0.194 54 R C 0.677 176.971 176.300 -0.009 0.000 0.949 54 R CA 0.219 56.312 56.100 -0.012 0.000 1.088 54 R CB 1.551 31.840 30.300 -0.019 0.000 1.106 54 R HN 0.020 8.090 8.270 -0.010 0.194 0.566 55 G N 0.324 109.120 108.800 -0.008 0.000 2.568 55 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.222 55 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.222 55 G C -1.909 172.988 174.900 -0.004 0.000 1.321 55 G CA -0.616 44.480 45.100 -0.005 0.000 0.893 55 G HN -0.139 8.041 8.290 -0.009 0.105 0.569 56 E N 2.010 122.210 120.200 0.000 0.000 2.417 56 E HA -0.156 4.324 4.350 0.007 -0.126 0.261 56 E C -0.348 176.255 176.600 0.005 0.000 1.000 56 E CA 1.393 57.796 56.400 0.005 0.000 0.919 56 E CB 0.024 29.729 29.700 0.008 0.000 0.955 56 E HN 0.046 8.406 8.360 0.000 0.000 0.455 57 V N 5.928 125.845 119.914 0.006 0.000 2.483 57 V HA 0.212 4.334 4.120 0.003 0.000 0.297 57 V C -1.371 174.734 176.094 0.019 0.000 1.027 57 V CA -1.163 61.138 62.300 0.002 0.000 0.855 57 V CB 2.582 34.391 31.823 -0.023 0.000 0.995 57 V HN 0.064 8.260 8.190 0.010 0.000 0.424 58 Q N 6.161 125.978 119.800 0.028 0.000 2.267 58 Q HA 0.270 4.801 4.340 0.054 -0.158 0.255 58 Q C -0.330 175.698 176.000 0.048 0.000 0.923 58 Q CA -0.368 55.465 55.803 0.050 0.000 0.925 58 Q CB 1.013 29.790 28.738 0.065 0.000 1.195 58 Q HN 0.362 8.647 8.270 0.025 0.000 0.417 59 L N 4.628 125.886 121.223 0.060 0.000 2.454 59 L HA 0.300 4.653 4.340 0.021 0.000 0.256 59 L C -1.817 175.069 176.870 0.026 0.000 1.136 59 L CA -2.433 52.434 54.840 0.045 0.000 0.804 59 L CB -0.600 41.505 42.059 0.077 0.000 1.181 59 L HN 0.595 8.762 8.230 0.071 0.105 0.469 60 P HA -0.095 4.126 4.420 -0.331 0.000 0.258 60 P C -1.344 175.864 177.300 -0.153 0.000 1.172 60 P CA 0.097 63.075 63.100 -0.204 0.000 0.762 60 P CB -0.095 31.491 31.700 -0.190 0.000 0.764 61 F N 2.286 122.272 119.950 0.060 0.000 2.578 61 F HA 0.003 4.708 4.527 0.069 -0.137 0.376 61 F C -0.356 175.508 175.800 0.106 0.000 1.085 61 F CA -1.324 56.722 58.000 0.077 0.000 1.260 61 F CB -0.105 38.941 39.000 0.076 0.000 1.095 61 F HN -0.288 7.571 8.300 -0.735 0.000 0.573 62 M N 3.606 123.391 119.600 0.308 0.000 2.180 62 M HA 0.276 4.900 4.480 0.241 0.000 0.350 62 M C -0.928 175.609 176.300 0.395 0.000 1.125 62 M CA -1.882 53.598 55.300 0.300 0.000 1.031 62 M CB 1.088 33.848 32.600 0.268 0.000 1.623 62 M HN 0.551 9.019 8.290 0.296 0.000 0.451 63 A N 4.919 127.951 122.820 0.353 0.000 2.371 63 A HA 0.378 5.024 4.320 0.306 -0.142 0.257 63 A C -1.383 176.420 177.584 0.364 0.000 1.089 63 A CA -0.830 51.390 52.037 0.305 0.000 0.794 63 A CB 1.380 20.495 19.000 0.193 0.000 1.029 63 A HN 0.664 8.995 8.150 0.302 0.000 0.488 64 Y N -2.120 118.264 120.300 0.141 0.000 2.562 64 Y HA 0.789 5.513 4.550 0.068 -0.133 0.345 64 Y C -2.271 173.641 175.900 0.021 0.000 1.045 64 Y CA -2.256 55.877 58.100 0.056 0.000 1.028 64 Y CB 3.308 41.754 38.460 -0.024 0.000 1.297 64 Y HN -0.029 8.266 8.280 0.024 0.000 0.463 65 K N -0.249 120.158 120.400 0.011 0.000 2.375 65 K HA 0.401 4.586 4.320 -0.225 0.000 0.249 65 K C -1.648 174.968 176.600 0.026 0.000 0.942 65 K CA -2.067 54.179 56.287 -0.068 0.000 0.806 65 K CB 4.685 37.168 32.500 -0.029 0.000 1.227 65 K HN 0.646 8.850 8.250 0.103 0.108 0.430 66 V N 4.244 124.153 119.914 -0.008 0.000 2.385 66 V HA 0.034 4.258 4.120 -0.000 -0.103 0.269 66 V C 0.076 176.162 176.094 -0.014 0.000 1.043 66 V CA 0.736 63.033 62.300 -0.004 0.000 0.906 66 V CB -0.239 31.575 31.823 -0.014 0.000 0.995 66 V HN 0.454 8.609 8.190 -0.057 0.000 0.467 67 I N 8.572 129.132 120.570 -0.016 0.000 2.296 67 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 67 I C 0.264 176.376 176.117 -0.010 0.000 1.087 67 I CA 1.837 63.133 61.300 -0.007 0.000 1.393 67 I CB 0.718 38.717 38.000 -0.002 0.000 1.093 67 I HN 0.843 9.038 8.210 -0.026 0.000 0.421 68 S N -2.588 113.101 115.700 -0.019 0.000 2.570 68 S HA 0.377 4.842 4.470 -0.007 0.000 0.286 68 S C -2.211 172.376 174.600 -0.022 0.000 1.099 68 S CA -0.386 57.806 58.200 -0.013 0.000 0.913 68 S CB 2.979 66.174 63.200 -0.007 0.000 1.085 68 S HN -0.520 7.773 8.310 -0.029 0.000 0.480 69 Q N 1.978 121.774 119.800 -0.006 0.000 2.462 69 Q HA 0.311 4.646 4.340 -0.007 0.000 0.285 69 Q C -1.561 174.460 176.000 0.035 0.000 1.035 69 Q CA -0.686 55.120 55.803 0.005 0.000 0.799 69 Q CB 3.854 32.591 28.738 -0.001 0.000 1.452 69 Q HN 0.264 8.535 8.270 0.001 0.000 0.404 70 S N 0.980 116.725 115.700 0.076 0.000 2.599 70 S HA 0.419 4.918 4.470 0.048 0.000 0.294 70 S C -0.263 174.412 174.600 0.124 0.000 1.094 70 S CA -1.251 56.996 58.200 0.078 0.000 0.931 70 S CB 1.706 64.941 63.200 0.058 0.000 1.093 70 S HN 0.475 8.849 8.310 0.108 0.000 0.488 71 T N 1.568 116.172 114.554 0.083 0.000 2.867 71 T HA -0.177 4.244 4.350 0.118 0.000 0.268 71 T C -0.714 174.062 174.700 0.127 0.000 1.057 71 T CA 1.630 63.788 62.100 0.097 0.000 1.136 71 T CB 0.092 68.991 68.868 0.051 0.000 0.874 71 T HN 0.403 8.673 8.240 0.050 0.000 0.466 72 D N -3.058 117.363 120.400 0.035 0.000 2.362 72 D HA 0.100 4.614 4.640 -0.211 0.000 0.228 72 D C -2.079 174.054 176.300 -0.279 0.000 1.326 72 D CA 0.894 54.800 54.000 -0.156 0.000 0.927 72 D CB 0.750 41.472 40.800 -0.131 0.000 1.501 72 D HN -0.877 7.491 8.370 0.015 0.012 0.519 73 G N 1.297 109.884 108.800 -0.355 0.000 4.103 73 G HA2 -0.134 3.645 3.960 -0.301 0.000 0.123 73 G HA3 -0.134 3.749 3.960 -0.128 0.000 0.123 73 G C -2.597 172.211 174.900 -0.154 0.000 1.189 73 G CA 0.885 45.836 45.100 -0.249 0.000 1.111 73 G HN -0.267 7.830 8.290 -0.321 0.000 0.399 74 S N 0.328 116.038 115.700 0.018 0.000 2.595 74 S HA 0.856 5.557 4.470 0.143 -0.146 0.281 74 S C -2.182 172.487 174.600 0.115 0.000 1.117 74 S CA -1.628 56.626 58.200 0.089 0.000 0.873 74 S CB 2.211 65.425 63.200 0.022 0.000 1.108 74 S HN -0.373 7.950 8.310 0.022 0.000 0.477 75 I N 1.354 121.954 120.570 0.050 0.000 2.619 75 I HA 0.242 4.494 4.170 -0.036 -0.103 0.292 75 I C -2.589 173.466 176.117 -0.105 0.000 1.100 75 I CA -0.667 60.593 61.300 -0.067 0.000 1.043 75 I CB 4.633 42.487 38.000 -0.244 0.000 1.239 75 I HN 0.930 9.048 8.210 0.039 0.115 0.420 76 E N 6.641 126.788 120.200 -0.089 0.000 2.165 76 E HA 0.697 5.147 4.350 -0.075 -0.144 0.266 76 E C -1.395 175.150 176.600 -0.092 0.000 0.889 76 E CA -1.963 54.392 56.400 -0.073 0.000 0.756 76 E CB 2.816 32.498 29.700 -0.031 0.000 1.131 76 E HN 0.740 8.940 8.360 -0.076 0.115 0.411 77 I N 0.164 120.662 120.570 -0.121 0.000 2.828 77 I HA 0.905 5.166 4.170 -0.063 -0.129 0.302 77 I C -2.880 173.148 176.117 -0.149 0.000 1.101 77 I CA -2.270 58.953 61.300 -0.128 0.000 1.031 77 I CB 4.457 42.334 38.000 -0.206 0.000 1.231 77 I HN 0.534 8.672 8.210 -0.120 0.000 0.427 78 Q N 1.529 121.275 119.800 -0.089 0.000 2.353 78 Q HA 0.490 4.793 4.340 -0.062 0.000 0.268 78 Q C -1.428 174.574 176.000 0.004 0.000 1.045 78 Q CA -2.015 53.768 55.803 -0.034 0.000 0.811 78 Q CB 4.407 33.188 28.738 0.073 0.000 1.305 78 Q HN 0.516 8.770 8.270 -0.028 0.000 0.447 79 Y N 3.333 123.764 120.300 0.219 0.000 2.260 79 Y HA 0.239 5.077 4.550 0.287 -0.116 0.339 79 Y C -0.060 176.000 175.900 0.268 0.000 1.317 79 Y CA 1.108 59.362 58.100 0.256 0.000 1.514 79 Y CB 1.729 40.338 38.460 0.248 0.000 1.382 79 Y HN -0.304 8.164 8.280 0.314 0.000 0.581 80 L N -2.605 118.874 121.223 0.427 0.000 2.388 80 L HA 0.288 4.841 4.340 0.355 0.000 0.264 80 L C -0.616 176.416 176.870 0.270 0.000 0.998 80 L CA -0.453 54.568 54.840 0.302 0.000 0.817 80 L CB 3.278 45.436 42.059 0.166 0.000 1.338 80 L HN 0.475 8.982 8.230 0.462 0.000 0.414 81 G N -0.533 108.383 108.800 0.193 0.000 2.297 81 G HA2 -0.186 3.812 3.960 0.063 0.000 0.209 81 G HA3 -0.186 3.874 3.960 0.167 0.000 0.209 81 G C -2.171 172.838 174.900 0.181 0.000 1.267 81 G CA -0.159 45.028 45.100 0.145 0.000 1.127 81 G HN -0.059 8.295 8.290 0.108 0.000 0.498 82 P HA -0.078 4.306 4.420 -0.060 0.000 0.230 82 P C -1.333 175.749 177.300 -0.365 0.000 1.158 82 P CA 1.627 64.611 63.100 -0.194 0.000 0.769 82 P CB 0.283 31.724 31.700 -0.430 0.000 0.807 83 Y N -4.889 115.494 120.300 0.138 0.000 2.578 83 Y HA 0.224 4.773 4.550 -0.002 0.000 0.317 83 Y C -0.273 175.705 175.900 0.130 0.000 0.940 83 Y CA -2.000 56.129 58.100 0.047 0.000 1.174 83 Y CB -0.386 38.035 38.460 -0.065 0.000 1.198 83 Y HN -0.365 7.972 8.280 0.208 0.068 0.597 84 Y N -0.884 119.524 120.300 0.180 0.000 2.314 84 Y HA 0.193 4.938 4.550 0.303 -0.014 0.294 84 Y C -1.543 174.471 175.900 0.190 0.000 1.119 84 Y CA 0.528 58.753 58.100 0.208 0.000 1.179 84 Y CB -2.412 36.128 38.460 0.134 0.000 1.025 84 Y HN -0.622 7.845 8.280 0.311 0.000 0.541 85 P HA -0.077 4.216 4.420 -0.211 0.000 0.245 85 P C -1.288 175.974 177.300 -0.063 0.000 1.212 85 P CA 0.232 63.119 63.100 -0.354 0.000 0.774 85 P CB 0.128 31.501 31.700 -0.545 0.000 0.999 86 L N 0.761 122.012 121.223 0.046 0.000 2.264 86 L HA 0.181 4.564 4.340 0.073 0.000 0.287 86 L C -1.479 175.546 176.870 0.258 0.000 1.039 86 L CA -1.444 53.471 54.840 0.124 0.000 0.829 86 L CB 1.003 43.130 42.059 0.113 0.000 1.211 86 L HN -0.764 7.427 8.230 0.065 0.078 0.427 87 K N 5.166 125.669 120.400 0.171 0.000 2.098 87 K HA 0.217 4.673 4.320 0.142 -0.050 0.244 87 K C -1.044 175.664 176.600 0.179 0.000 1.014 87 K CA -0.637 55.736 56.287 0.144 0.000 0.917 87 K CB 1.310 33.848 32.500 0.065 0.000 1.072 87 K HN -0.057 8.261 8.250 0.112 0.000 0.477 88 S N -1.129 114.638 115.700 0.113 0.000 2.632 88 S HA 0.517 5.125 4.470 0.231 0.000 0.289 88 S C -1.503 173.145 174.600 0.080 0.000 1.115 88 S CA -1.695 56.623 58.200 0.196 0.000 0.889 88 S CB 3.270 66.719 63.200 0.414 0.000 1.116 88 S HN 0.745 8.939 8.310 -0.012 0.109 0.486 89 T N 4.898 119.526 114.554 0.124 0.000 2.863 89 T HA 0.613 5.088 4.350 -0.012 -0.133 0.285 89 T C -1.390 173.319 174.700 0.016 0.000 1.009 89 T CA -0.495 61.631 62.100 0.044 0.000 0.989 89 T CB 2.063 70.966 68.868 0.057 0.000 1.004 89 T HN 0.602 8.979 8.240 0.227 0.000 0.455 90 L N 4.414 125.593 121.223 -0.074 0.000 2.386 90 L HA 0.975 5.463 4.340 -0.111 -0.215 0.271 90 L C -1.189 175.690 176.870 0.014 0.000 0.993 90 L CA -1.238 53.527 54.840 -0.125 0.000 0.819 90 L CB 3.371 45.218 42.059 -0.353 0.000 1.294 90 L HN 0.894 9.082 8.230 -0.069 0.000 0.414 91 K N 0.092 120.525 120.400 0.055 0.000 2.512 91 K HA 0.835 5.382 4.320 0.096 -0.170 0.263 91 K C -1.325 175.326 176.600 0.085 0.000 0.966 91 K CA -1.635 54.697 56.287 0.075 0.000 0.851 91 K CB 5.235 37.745 32.500 0.017 0.000 1.395 91 K HN 0.933 9.085 8.250 0.010 0.104 0.440 92 R N 0.653 121.101 120.500 -0.085 0.000 2.490 92 R HA 0.162 4.516 4.340 0.023 0.000 0.280 92 R C -0.374 175.899 176.300 -0.045 0.000 1.077 92 R CA -0.217 55.802 56.100 -0.136 0.000 1.065 92 R CB 0.523 30.566 30.300 -0.428 0.000 1.003 92 R HN 0.054 8.212 8.270 -0.187 0.000 0.470 93 G N 2.382 111.191 108.800 0.015 0.000 3.016 93 G HA2 0.259 4.226 3.960 0.012 0.000 0.270 93 G HA3 0.259 4.249 3.960 0.051 0.000 0.270 93 G C -1.145 173.778 174.900 0.038 0.000 1.352 93 G CA -1.283 43.835 45.100 0.030 0.000 1.060 93 G HN 0.257 8.580 8.290 0.056 0.000 0.538 94 E N -0.937 119.289 120.200 0.044 0.000 2.374 94 E HA 0.075 4.442 4.350 0.028 0.000 0.260 94 E C 0.736 177.373 176.600 0.062 0.000 1.101 94 E CA -0.538 55.887 56.400 0.042 0.000 0.907 94 E CB 0.706 30.427 29.700 0.035 0.000 1.014 94 E HN 0.101 8.488 8.360 0.046 0.000 0.427 95 N N -0.581 118.150 118.700 0.051 0.000 1.961 95 N HA -0.345 4.421 4.740 0.043 0.000 0.215 95 N C -0.264 175.289 175.510 0.073 0.000 0.579 95 N CA 2.367 55.451 53.050 0.057 0.000 4.210 95 N CB -0.466 38.059 38.487 0.063 0.000 0.734 95 N HN 0.497 8.899 8.380 0.037 0.000 0.239 96 G N 0.241 109.107 108.800 0.111 0.000 4.154 96 G HA2 0.011 4.057 3.960 0.144 0.000 0.228 96 G HA3 0.011 4.045 3.960 0.123 0.000 0.228 96 G C -2.105 172.963 174.900 0.281 0.000 2.157 96 G CA -0.113 45.079 45.100 0.154 0.000 1.088 96 G HN 0.352 8.612 8.290 0.118 0.100 0.506 97 T N -2.441 112.277 114.554 0.273 0.000 2.937 97 T HA 0.506 5.288 4.350 0.647 -0.044 0.283 97 T C -2.238 172.588 174.700 0.209 0.000 1.012 97 T CA -2.426 59.893 62.100 0.364 0.000 0.997 97 T CB 3.075 72.073 68.868 0.218 0.000 1.136 97 T HN -0.741 7.608 8.240 0.183 0.000 0.551 98 L N 0.940 122.102 121.223 -0.102 0.000 2.341 98 L HA 0.563 4.934 4.340 -0.139 -0.115 0.278 98 L C -2.207 174.557 176.870 -0.177 0.000 1.005 98 L CA -1.396 53.208 54.840 -0.394 0.000 0.818 98 L CB 3.906 45.137 42.059 -1.380 0.000 1.259 98 L HN 0.595 8.814 8.230 -0.018 0.000 0.418 99 I N 6.427 126.958 120.570 -0.064 0.000 2.297 99 I HA 0.382 4.742 4.170 0.051 -0.160 0.291 99 I C -1.534 174.630 176.117 0.078 0.000 1.033 99 I CA -0.607 60.709 61.300 0.026 0.000 1.253 99 I CB 0.680 38.701 38.000 0.035 0.000 1.396 99 I HN 1.162 9.236 8.210 -0.040 0.113 0.476 100 W N 10.315 131.566 121.300 -0.082 0.000 2.314 100 W HA 0.542 5.294 4.660 -0.068 -0.133 0.310 100 W C -2.048 174.462 176.519 -0.015 0.000 1.075 100 W CA -3.499 53.813 57.345 -0.055 0.000 1.253 100 W CB 1.183 30.619 29.460 -0.039 0.000 1.238 100 W HN 1.247 9.466 8.180 0.234 0.102 0.440 101 E N 8.392 128.841 120.200 0.414 0.000 2.171 101 E HA 0.870 5.521 4.350 0.122 -0.228 0.271 101 E C -1.591 175.142 176.600 0.221 0.000 0.916 101 E CA -1.570 54.956 56.400 0.210 0.000 0.774 101 E CB 3.682 33.458 29.700 0.125 0.000 1.128 101 E HN 1.054 9.555 8.360 0.417 0.109 0.403 102 Q N 4.110 123.955 119.800 0.075 0.000 2.295 102 Q HA 0.352 4.767 4.340 0.125 0.000 0.268 102 Q C -1.027 174.968 176.000 -0.008 0.000 1.010 102 Q CA -0.509 55.323 55.803 0.049 0.000 0.856 102 Q CB 4.369 33.075 28.738 -0.054 0.000 1.349 102 Q HN 0.432 8.715 8.270 0.021 0.000 0.412 103 N N 6.789 125.496 118.700 0.013 0.000 2.828 103 N HA -0.376 4.366 4.740 0.002 0.000 0.248 103 N C -0.435 175.068 175.510 -0.011 0.000 1.044 103 N CA 1.600 54.644 53.050 -0.009 0.000 0.851 103 N CB -0.262 38.200 38.487 -0.042 0.000 1.136 103 N HN 1.125 9.533 8.380 0.047 0.000 0.572 104 G N -4.759 104.041 108.800 0.001 0.000 2.175 104 G HA2 -0.448 3.516 3.960 0.007 0.000 0.244 104 G HA3 -0.448 3.506 3.960 -0.010 0.000 0.244 104 G C -0.627 174.264 174.900 -0.014 0.000 0.982 104 G CA -0.051 45.047 45.100 -0.004 0.000 0.641 104 G HN 0.154 8.395 8.290 0.017 0.059 0.527 105 Q N 1.240 121.025 119.800 -0.025 0.000 2.243 105 Q HA 0.084 4.400 4.340 -0.040 0.000 0.252 105 Q C -1.164 174.828 176.000 -0.013 0.000 0.909 105 Q CA -1.109 54.672 55.803 -0.036 0.000 0.922 105 Q CB 1.245 29.948 28.738 -0.060 0.000 1.215 105 Q HN -0.073 7.994 8.270 -0.028 0.186 0.427 106 R N 4.362 124.861 120.500 -0.003 0.000 2.229 106 R HA 0.098 4.465 4.340 0.045 0.000 0.332 106 R C -0.845 175.473 176.300 0.030 0.000 0.989 106 R CA -0.295 55.820 56.100 0.025 0.000 0.842 106 R CB 0.814 31.129 30.300 0.024 0.000 1.119 106 R HN 0.339 8.600 8.270 -0.014 0.000 0.456 107 K N 7.984 128.415 120.400 0.052 0.000 2.323 107 K HA 0.343 4.694 4.320 0.051 0.000 0.259 107 K C -1.467 175.194 176.600 0.101 0.000 0.947 107 K CA -1.831 54.492 56.287 0.061 0.000 0.819 107 K CB 3.010 35.520 32.500 0.017 0.000 1.109 107 K HN 0.668 8.861 8.250 0.079 0.105 0.429 108 T N 7.779 122.386 114.554 0.089 0.000 2.733 108 T HA 0.299 4.831 4.350 0.084 -0.132 0.294 108 T C -0.816 173.962 174.700 0.129 0.000 0.956 108 T CA 0.532 62.689 62.100 0.095 0.000 0.987 108 T CB 0.684 69.602 68.868 0.082 0.000 0.920 108 T HN 0.393 8.679 8.240 0.077 0.000 0.470 109 M N 8.440 128.123 119.600 0.139 0.000 2.336 109 M HA 0.367 4.999 4.480 0.254 0.000 0.342 109 M C -0.675 175.876 176.300 0.419 0.000 1.128 109 M CA -2.640 52.809 55.300 0.248 0.000 1.016 109 M CB 2.061 34.782 32.600 0.203 0.000 1.665 109 M HN 1.053 9.276 8.290 0.071 0.109 0.445 110 T N 3.622 118.437 114.554 0.436 0.000 2.907 110 T HA 0.281 4.885 4.350 0.422 0.000 0.284 110 T C -1.170 173.774 174.700 0.407 0.000 1.004 110 T CA -0.561 61.780 62.100 0.402 0.000 1.063 110 T CB 1.529 70.518 68.868 0.203 0.000 0.992 110 T HN -0.081 8.365 8.240 0.343 0.000 0.483 111 R N 5.758 126.319 120.500 0.101 0.000 2.254 111 R HA 0.340 4.398 4.340 -0.728 -0.155 0.318 111 R C -0.532 175.619 176.300 -0.248 0.000 1.031 111 R CA -0.150 55.664 56.100 -0.477 0.000 0.905 111 R CB 0.874 30.640 30.300 -0.890 0.000 1.050 111 R HN 0.325 8.691 8.270 0.159 0.000 0.456 112 I N 5.966 126.383 120.570 -0.255 0.000 2.662 112 I HA 0.049 4.166 4.170 -0.089 0.000 0.291 112 I C 0.292 176.314 176.117 -0.159 0.000 1.046 112 I CA -1.289 59.925 61.300 -0.144 0.000 1.361 112 I CB 0.648 38.590 38.000 -0.097 0.000 1.429 112 I HN 0.835 8.727 8.210 -0.349 0.108 0.558 113 E N 5.391 125.532 120.200 -0.099 0.000 1.963 113 E HA 0.101 4.388 4.350 -0.105 0.000 0.274 113 E C -1.243 175.316 176.600 -0.068 0.000 1.061 113 E CA 0.085 56.434 56.400 -0.084 0.000 0.847 113 E CB 0.055 29.721 29.700 -0.056 0.000 1.083 113 E HN 0.309 8.625 8.360 -0.073 0.000 0.402 114 S N 3.189 118.842 115.700 -0.078 0.000 2.625 114 S HA 0.173 4.617 4.470 -0.042 0.000 0.271 114 S C -0.316 174.254 174.600 -0.050 0.000 1.161 114 S CA -0.805 57.361 58.200 -0.057 0.000 0.820 114 S CB 0.884 64.050 63.200 -0.057 0.000 1.137 114 S HN -0.190 8.060 8.310 -0.101 0.000 0.470 115 K N -0.421 119.961 120.400 -0.030 0.000 3.069 115 K HA -0.316 4.196 4.320 -0.005 -0.195 0.267 115 K C -0.819 175.776 176.600 -0.008 0.000 1.082 115 K CA 1.031 57.311 56.287 -0.012 0.000 0.782 115 K CB -1.339 31.159 32.500 -0.002 0.000 1.230 115 K HN 0.703 8.937 8.250 -0.026 0.000 0.488 116 T N 0.515 115.059 114.554 -0.017 0.000 3.792 116 T HA -0.129 4.211 4.350 -0.017 0.000 0.233 116 T C 0.471 175.165 174.700 -0.010 0.000 0.860 116 T CA 0.991 63.081 62.100 -0.016 0.000 0.915 116 T CB -1.605 67.251 68.868 -0.021 0.000 1.216 116 T HN 0.014 8.219 8.240 -0.021 0.023 0.664 117 G N 0.243 109.040 108.800 -0.005 0.000 2.145 117 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.176 117 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.176 117 G C -1.339 173.560 174.900 -0.003 0.000 1.013 117 G CA -0.451 44.647 45.100 -0.004 0.000 0.689 117 G HN -0.196 7.974 8.290 -0.001 0.120 0.506 118 R N -0.775 119.725 120.500 -0.000 0.000 2.564 118 R HA 0.234 4.574 4.340 -0.000 0.000 0.284 118 R C -1.494 174.809 176.300 0.004 0.000 1.031 118 R CA -1.424 54.676 56.100 -0.000 0.000 0.904 118 R CB 2.286 32.584 30.300 -0.003 0.000 1.199 118 R HN -0.444 7.726 8.270 0.001 0.100 0.443 119 E N 4.300 124.504 120.200 0.005 0.000 2.493 119 E HA -0.201 4.158 4.350 0.015 0.000 0.255 119 E C -0.945 175.659 176.600 0.007 0.000 0.999 119 E CA 0.709 57.114 56.400 0.009 0.000 0.934 119 E CB 0.423 30.127 29.700 0.006 0.000 0.940 119 E HN 0.282 8.644 8.360 0.003 0.000 0.473 120 E N 5.958 126.163 120.200 0.009 0.000 2.220 120 E HA 0.099 4.450 4.350 0.003 0.000 0.256 120 E C -1.271 175.333 176.600 0.006 0.000 0.881 120 E CA -0.992 55.411 56.400 0.004 0.000 0.766 120 E CB 1.417 31.115 29.700 -0.003 0.000 1.187 120 E HN 0.105 8.475 8.360 0.016 0.000 0.419 121 K N 4.814 125.218 120.400 0.006 0.000 2.185 121 K HA 0.101 4.425 4.320 0.007 0.000 0.271 121 K C -0.460 176.146 176.600 0.009 0.000 1.013 121 K CA -0.040 56.252 56.287 0.007 0.000 0.943 121 K CB 0.701 33.205 32.500 0.008 0.000 0.998 121 K HN 0.129 8.383 8.250 0.005 0.000 0.468 122 D N 1.546 121.952 120.400 0.010 0.000 2.360 122 D HA 0.011 4.663 4.640 0.020 0.000 0.242 122 D C -1.285 175.034 176.300 0.033 0.000 1.184 122 D CA 0.538 54.551 54.000 0.021 0.000 0.930 122 D CB 0.896 41.710 40.800 0.023 0.000 1.161 122 D HN 0.006 8.379 8.370 0.004 0.000 0.447 123 E N -0.373 119.853 120.200 0.045 0.000 2.207 123 E HA 0.117 4.492 4.350 0.041 0.000 0.270 123 E C -1.160 175.485 176.600 0.074 0.000 0.927 123 E CA -1.291 55.138 56.400 0.048 0.000 0.799 123 E CB 1.738 31.458 29.700 0.034 0.000 1.172 123 E HN 0.102 8.490 8.360 0.047 0.000 0.404 124 K N 4.772 125.215 120.400 0.071 0.000 2.339 124 K HA 0.157 4.549 4.320 0.120 0.000 0.264 124 K C -1.495 175.136 176.600 0.051 0.000 0.986 124 K CA -0.418 55.922 56.287 0.089 0.000 0.866 124 K CB 0.366 32.928 32.500 0.104 0.000 1.103 124 K HN 0.197 8.479 8.250 0.054 0.000 0.441 125 S N 4.486 120.209 115.700 0.038 0.000 2.614 125 S HA 0.129 4.605 4.470 0.011 0.000 0.288 125 S C -1.524 173.072 174.600 -0.007 0.000 1.137 125 S CA -0.605 57.602 58.200 0.011 0.000 0.992 125 S CB 2.155 65.357 63.200 0.003 0.000 1.026 125 S HN 0.259 8.598 8.310 0.049 0.000 0.486 126 K N 5.369 125.760 120.400 -0.015 0.000 2.268 126 K HA 0.106 4.402 4.320 -0.041 0.000 0.276 126 K C -0.752 175.825 176.600 -0.037 0.000 1.080 126 K CA -0.328 55.941 56.287 -0.030 0.000 0.910 126 K CB 0.396 32.882 32.500 -0.025 0.000 1.163 126 K HN 0.287 8.533 8.250 -0.008 0.000 0.465 127 S N 5.029 120.698 115.700 -0.053 0.000 2.437 127 S HA 0.094 4.530 4.470 -0.056 0.000 0.305 127 S C -0.711 173.844 174.600 -0.075 0.000 1.109 127 S CA -0.805 57.354 58.200 -0.068 0.000 1.099 127 S CB 1.217 64.356 63.200 -0.102 0.000 1.004 127 S HN 0.260 8.536 8.310 -0.055 0.000 0.475 128 L N 7.625 128.811 121.223 -0.062 0.000 2.334 128 L HA 0.061 4.349 4.340 -0.087 0.000 0.286 128 L C -1.272 175.551 176.870 -0.078 0.000 1.108 128 L CA -0.053 54.748 54.840 -0.064 0.000 0.875 128 L CB -0.006 42.041 42.059 -0.020 0.000 1.246 128 L HN 0.390 8.592 8.230 -0.048 0.000 0.439 129 E N 3.826 123.930 120.200 -0.159 0.000 2.408 129 E HA 0.296 4.636 4.350 -0.017 0.000 0.275 129 E C -0.958 175.496 176.600 -0.244 0.000 0.935 129 E CA -0.793 55.543 56.400 -0.106 0.000 0.775 129 E CB 1.891 31.513 29.700 -0.130 0.000 1.277 129 E HN -0.065 8.165 8.360 -0.216 0.000 0.455 130 H N -0.881 118.315 119.070 0.210 0.000 2.985 130 H HA 0.256 4.965 4.556 0.255 0.000 0.246 130 H C -0.800 174.724 175.328 0.328 0.000 1.181 130 H CA -0.562 55.631 56.048 0.241 0.000 0.972 130 H CB 0.699 30.541 29.762 0.134 0.000 2.016 130 H HN 0.452 8.879 8.280 0.246 0.000 0.672 131 H N -0.449 118.728 119.070 0.179 0.000 3.064 131 H HA -0.148 4.598 4.556 0.172 -0.087 0.329 131 H C -1.157 174.277 175.328 0.177 0.000 1.020 131 H CA -0.168 55.973 56.048 0.155 0.000 1.402 131 H CB 0.291 30.098 29.762 0.075 0.000 1.379 131 H HN -0.339 8.294 8.280 0.588 0.000 0.594 132 H N 5.141 124.220 119.070 0.015 0.000 2.974 132 H HA 0.242 4.637 4.556 -0.268 0.000 0.285 132 H C -1.197 174.156 175.328 0.042 0.000 1.227 132 H CA -0.766 55.236 56.048 -0.077 0.000 1.569 132 H CB 1.353 31.104 29.762 -0.019 0.000 1.648 132 H HN 0.272 8.727 8.280 0.292 0.000 0.521 133 H N 2.628 121.690 119.070 -0.013 0.000 2.848 133 H HA 0.087 4.610 4.556 -0.055 0.000 0.317 133 H C -1.403 173.929 175.328 0.007 0.000 1.046 133 H CA 0.271 56.297 56.048 -0.037 0.000 1.470 133 H CB 0.240 29.959 29.762 -0.071 0.000 1.483 133 H HN 0.141 8.313 8.280 -0.179 0.000 0.548 134 H N 4.545 123.663 119.070 0.079 0.000 2.960 134 H HA 0.277 4.834 4.556 0.001 0.000 0.338 134 H C -1.557 173.821 175.328 0.083 0.000 1.261 134 H CA -1.253 54.822 56.048 0.045 0.000 1.136 134 H CB 1.346 31.128 29.762 0.034 0.000 1.875 134 H HN -0.057 8.059 8.280 -0.274 0.000 0.550 135 H N 0.000 119.174 119.070 0.174 0.000 2.539 135 H HA 0.000 4.572 4.556 0.027 0.000 0.296 135 H CA 0.000 56.110 56.048 0.104 0.000 1.023 135 H CB 0.000 29.807 29.762 0.075 0.000 1.292 135 H HN 0.000 8.512 8.280 0.387 0.000 0.496