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 2knr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLKSEMFVS ALIRRVFAAG GFAAVEKKGA EAAGAIFVRQ RLRDGRENLY DATA SEQUENCE GPAPQSFADD EDIMRAERRF ETRLAGVEGE EIAALLERER RFDSDLWVVE DATA SEQUENCE IETDEIGTLL TLVDQPQA 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 4.493 4.480 0.022 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 R N 4.394 124.924 120.500 0.051 0.000 2.272 2 R HA 0.068 4.450 4.340 0.069 0.000 0.334 2 R C -0.502 175.826 176.300 0.047 0.000 1.117 2 R CA -0.026 56.106 56.100 0.053 0.000 0.966 2 R CB -1.129 29.191 30.300 0.033 0.000 1.049 2 R HN 0.223 8.514 8.270 0.035 0.000 0.477 3 L N 0.729 121.993 121.223 0.069 0.000 2.389 3 L HA 0.432 4.790 4.340 0.029 0.000 0.249 3 L C -1.303 175.594 176.870 0.045 0.000 1.083 3 L CA -2.145 52.726 54.840 0.052 0.000 0.876 3 L CB 1.334 43.422 42.059 0.049 0.000 1.489 3 L HN -0.222 8.069 8.230 0.102 0.000 0.412 4 K N -2.920 117.489 120.400 0.016 0.000 2.102 4 K HA 0.265 4.573 4.320 -0.020 0.000 0.244 4 K C 0.873 177.442 176.600 -0.052 0.000 1.021 4 K CA -0.125 56.152 56.287 -0.017 0.000 0.913 4 K CB 1.111 33.601 32.500 -0.017 0.000 1.062 4 K HN -0.058 8.199 8.250 0.012 0.000 0.485 5 S N 0.668 116.284 115.700 -0.140 0.000 2.359 5 S HA -0.375 3.964 4.470 -0.219 0.000 0.224 5 S C 1.829 176.064 174.600 -0.609 0.000 1.035 5 S CA 4.340 62.345 58.200 -0.325 0.000 1.018 5 S CB -0.119 62.862 63.200 -0.366 0.000 0.876 5 S HN 0.324 8.572 8.310 -0.104 0.000 0.448 6 E N 1.149 120.985 120.200 -0.607 0.000 2.106 6 E HA -0.302 3.216 4.350 -1.386 0.000 0.192 6 E C 1.863 178.307 176.600 -0.261 0.000 0.984 6 E CA 2.840 58.864 56.400 -0.627 0.000 0.806 6 E CB -0.265 29.371 29.700 -0.106 0.000 0.750 6 E HN -0.295 7.854 8.360 -0.351 0.000 0.458 7 M N -1.177 118.342 119.600 -0.135 0.000 2.349 7 M HA -0.134 4.309 4.480 -0.061 0.000 0.266 7 M C 1.540 177.800 176.300 -0.066 0.000 1.076 7 M CA 1.005 56.265 55.300 -0.066 0.000 1.126 7 M CB -0.240 32.343 32.600 -0.029 0.000 1.392 7 M HN -0.100 8.004 8.290 -0.128 0.109 0.440 8 F N 0.499 120.341 119.950 -0.181 0.000 2.128 8 F HA -0.259 4.191 4.527 -0.129 0.000 0.295 8 F C 1.079 176.777 175.800 -0.171 0.000 1.100 8 F CA 4.323 62.228 58.000 -0.158 0.000 1.260 8 F CB 0.352 39.278 39.000 -0.124 0.000 1.009 8 F HN -0.350 7.820 8.300 0.015 0.139 0.476 9 V N -2.567 117.338 119.914 -0.014 0.000 2.343 9 V HA -0.518 3.635 4.120 0.055 0.000 0.247 9 V C 1.398 177.455 176.094 -0.062 0.000 1.051 9 V CA 3.906 66.197 62.300 -0.015 0.000 1.036 9 V CB -0.658 31.164 31.823 -0.001 0.000 0.654 9 V HN -0.430 7.708 8.190 -0.086 0.000 0.451 10 S N 1.353 117.010 115.700 -0.070 0.000 2.368 10 S HA -0.335 4.127 4.470 -0.013 0.000 0.224 10 S C 2.246 176.785 174.600 -0.102 0.000 1.029 10 S CA 3.479 61.648 58.200 -0.051 0.000 0.988 10 S CB -0.642 62.539 63.200 -0.030 0.000 0.838 10 S HN -0.588 7.670 8.310 -0.087 0.000 0.462 11 A N 1.763 124.477 122.820 -0.176 0.000 1.969 11 A HA -0.258 3.969 4.320 -0.156 0.000 0.218 11 A C 1.582 178.995 177.584 -0.285 0.000 1.169 11 A CA 2.538 54.438 52.037 -0.228 0.000 0.635 11 A CB -0.628 18.197 19.000 -0.292 0.000 0.810 11 A HN -0.481 7.558 8.150 -0.185 0.000 0.445 12 L N -0.829 120.167 121.223 -0.378 0.000 2.046 12 L HA -0.351 3.723 4.340 -0.442 0.000 0.208 12 L C 2.113 178.871 176.870 -0.187 0.000 1.077 12 L CA 2.813 57.434 54.840 -0.364 0.000 0.747 12 L CB 0.146 41.994 42.059 -0.353 0.000 0.896 12 L HN -0.152 7.735 8.230 -0.392 0.107 0.432 13 I N -1.732 118.773 120.570 -0.108 0.000 2.226 13 I HA -0.585 3.546 4.170 -0.065 0.000 0.245 13 I C 1.998 178.193 176.117 0.130 0.000 1.100 13 I CA 3.967 65.266 61.300 -0.001 0.000 1.374 13 I CB -0.343 37.682 38.000 0.042 0.000 1.057 13 I HN -0.664 7.476 8.210 -0.117 0.000 0.413 14 R N -1.758 118.768 120.500 0.043 0.000 2.148 14 R HA -0.232 4.197 4.340 0.149 0.000 0.227 14 R C 2.592 178.907 176.300 0.025 0.000 1.103 14 R CA 2.533 58.666 56.100 0.056 0.000 0.983 14 R CB -0.957 29.328 30.300 -0.025 0.000 0.874 14 R HN -0.594 7.568 8.270 -0.033 0.088 0.451 15 R N -1.059 119.405 120.500 -0.060 0.000 2.075 15 R HA -0.321 3.975 4.340 -0.073 0.000 0.232 15 R C 2.260 178.517 176.300 -0.072 0.000 1.126 15 R CA 3.378 59.424 56.100 -0.090 0.000 0.963 15 R CB -0.139 30.063 30.300 -0.164 0.000 0.858 15 R HN -0.603 7.472 8.270 -0.101 0.134 0.435 16 V N -3.669 116.183 119.914 -0.105 0.000 2.453 16 V HA -0.361 3.679 4.120 -0.134 0.000 0.247 16 V C 1.175 177.167 176.094 -0.170 0.000 1.048 16 V CA 3.526 65.725 62.300 -0.169 0.000 1.049 16 V CB -0.072 31.590 31.823 -0.268 0.000 0.672 16 V HN -0.512 7.614 8.190 -0.107 0.000 0.457 17 F N -0.772 119.152 119.950 -0.044 0.000 2.293 17 F HA -0.069 4.647 4.527 0.012 -0.182 0.300 17 F C 2.081 177.871 175.800 -0.018 0.000 1.086 17 F CA 2.904 60.894 58.000 -0.017 0.000 1.375 17 F CB -0.537 38.449 39.000 -0.023 0.000 1.045 17 F HN -0.495 7.840 8.300 0.059 0.000 0.516 18 A N -1.936 120.953 122.820 0.115 0.000 2.067 18 A HA -0.211 4.146 4.320 0.061 0.000 0.219 18 A C 0.720 178.316 177.584 0.021 0.000 1.158 18 A CA 2.164 54.231 52.037 0.050 0.000 0.661 18 A CB -0.917 18.091 19.000 0.013 0.000 0.801 18 A HN -0.496 7.615 8.150 0.103 0.101 0.452 19 A N -4.839 117.980 122.820 -0.001 0.000 2.275 19 A HA 0.056 4.370 4.320 -0.010 0.000 0.212 19 A C -0.088 177.492 177.584 -0.007 0.000 1.201 19 A CA -0.646 51.381 52.037 -0.016 0.000 0.843 19 A CB 0.199 19.174 19.000 -0.042 0.000 0.873 19 A HN -0.544 7.450 8.150 -0.012 0.149 0.492 20 G N -2.394 106.416 108.800 0.016 0.000 2.217 20 G HA2 -0.238 3.774 3.960 0.086 0.000 0.246 20 G HA3 -0.238 3.739 3.960 0.029 0.000 0.246 20 G C 0.385 175.283 174.900 -0.003 0.000 0.990 20 G CA -0.189 44.933 45.100 0.037 0.000 0.627 20 G HN -0.763 7.343 8.290 0.036 0.205 0.522 21 G N -0.208 108.537 108.800 -0.091 0.000 2.516 21 G HA2 0.240 4.161 3.960 -0.066 0.000 0.276 21 G HA3 0.240 4.146 3.960 -0.150 -0.036 0.276 21 G C -2.776 171.870 174.900 -0.423 0.000 1.390 21 G CA -1.158 43.849 45.100 -0.154 0.000 1.050 21 G HN -0.402 7.750 8.290 -0.088 0.085 0.519 22 F N -2.154 117.452 119.950 -0.573 0.000 2.593 22 F HA 0.241 3.750 4.527 -1.696 0.000 0.320 22 F C -2.791 172.692 175.800 -0.529 0.000 1.060 22 F CA -1.323 56.212 58.000 -0.775 0.000 0.940 22 F CB 4.010 42.861 39.000 -0.249 0.000 1.268 22 F HN -0.113 8.097 8.300 -0.151 0.000 0.475 23 A N 2.163 124.152 122.820 -1.385 0.000 2.601 23 A HA 1.046 5.316 4.320 -0.552 -0.280 0.291 23 A C -2.417 174.721 177.584 -0.743 0.000 1.075 23 A CA -0.765 50.810 52.037 -0.770 0.000 0.671 23 A CB 3.635 22.427 19.000 -0.348 0.000 1.277 23 A HN 0.217 7.284 8.150 -1.806 0.000 0.417 24 A N -1.128 121.506 122.820 -0.311 0.000 2.547 24 A HA 0.135 4.409 4.320 -0.077 0.000 0.298 24 A C -2.853 174.750 177.584 0.032 0.000 1.062 24 A CA 0.036 52.010 52.037 -0.106 0.000 0.748 24 A CB 2.237 21.219 19.000 -0.030 0.000 1.288 24 A HN 0.051 8.085 8.150 -0.193 0.000 0.396 25 V N 3.950 123.916 119.914 0.086 0.000 2.397 25 V HA -0.077 4.256 4.120 0.183 -0.104 0.262 25 V C -0.160 176.007 176.094 0.122 0.000 1.047 25 V CA 0.987 63.380 62.300 0.157 0.000 1.003 25 V CB -0.155 31.811 31.823 0.238 0.000 1.037 25 V HN 0.454 8.689 8.190 0.075 0.000 0.480 26 E N 8.770 129.042 120.200 0.121 0.000 2.022 26 E HA -0.027 4.368 4.350 0.074 0.000 0.190 26 E C -0.385 176.241 176.600 0.042 0.000 0.973 26 E CA 1.325 57.776 56.400 0.084 0.000 0.816 26 E CB 0.364 30.119 29.700 0.092 0.000 0.781 26 E HN 0.334 8.781 8.360 0.145 0.000 0.456 27 K N 0.763 121.192 120.400 0.048 0.000 2.123 27 K HA 0.116 4.389 4.320 -0.078 0.000 0.259 27 K C -1.401 175.092 176.600 -0.179 0.000 0.960 27 K CA -0.792 55.469 56.287 -0.044 0.000 0.872 27 K CB 1.685 34.177 32.500 -0.014 0.000 1.079 27 K HN -0.383 7.929 8.250 0.105 0.000 0.440 28 K N 2.883 123.015 120.400 -0.447 0.000 2.345 28 K HA 0.209 3.407 4.320 -1.869 0.000 0.255 28 K C -1.660 174.344 176.600 -0.993 0.000 0.934 28 K CA -0.627 54.987 56.287 -1.122 0.000 0.801 28 K CB 1.376 33.365 32.500 -0.851 0.000 1.137 28 K HN 0.234 8.291 8.250 -0.321 0.000 0.424 29 G N 1.966 109.878 108.800 -1.480 0.000 3.392 29 G HA2 0.432 4.209 3.960 -0.305 0.000 0.185 29 G HA3 0.432 4.366 3.960 -0.209 -0.099 0.185 29 G C -1.925 172.952 174.900 -0.038 0.000 1.206 29 G CA -0.820 44.005 45.100 -0.460 0.000 0.776 29 G HN 0.123 6.390 8.290 -3.372 0.000 0.697 30 A N -0.101 122.920 122.820 0.335 0.000 2.366 30 A HA 0.257 4.711 4.320 0.223 0.000 0.272 30 A C 1.186 179.092 177.584 0.537 0.000 1.135 30 A CA -0.691 51.548 52.037 0.338 0.000 0.804 30 A CB 0.716 19.833 19.000 0.196 0.000 1.064 30 A HN -0.320 8.036 8.150 0.344 0.000 0.499 31 E N 4.379 124.817 120.200 0.398 0.000 2.047 31 E HA -0.344 4.289 4.350 0.471 0.000 0.191 31 E C 1.301 177.959 176.600 0.097 0.000 0.987 31 E CA 3.290 59.880 56.400 0.316 0.000 0.799 31 E CB 0.033 29.876 29.700 0.238 0.000 0.752 31 E HN 0.825 9.357 8.360 0.287 0.000 0.449 32 A N -0.420 122.450 122.820 0.083 0.000 1.862 32 A HA -0.003 4.322 4.320 0.008 0.000 0.211 32 A C 1.251 178.836 177.584 0.002 0.000 1.220 32 A CA 2.654 54.706 52.037 0.027 0.000 0.616 32 A CB -0.375 18.641 19.000 0.027 0.000 0.878 32 A HN 0.010 8.226 8.150 0.111 0.000 0.453 33 A N -3.671 119.160 122.820 0.019 0.000 2.387 33 A HA 0.233 4.522 4.320 -0.051 0.000 0.234 33 A C 0.631 178.217 177.584 0.002 0.000 1.253 33 A CA -0.837 51.190 52.037 -0.017 0.000 0.894 33 A CB -0.176 18.810 19.000 -0.023 0.000 0.963 33 A HN -0.019 8.161 8.150 0.050 0.000 0.508 34 G N -0.928 107.915 108.800 0.072 0.000 2.594 34 G HA2 -0.065 4.195 3.960 0.161 0.000 0.243 34 G HA3 -0.065 4.265 3.960 0.324 -0.176 0.243 34 G C -1.192 173.763 174.900 0.091 0.000 1.229 34 G CA -0.781 44.418 45.100 0.164 0.000 0.843 34 G HN -0.850 7.416 8.290 0.080 0.072 0.578 35 A N 0.312 123.237 122.820 0.176 0.000 2.304 35 A HA 0.178 4.485 4.320 -0.022 0.000 0.271 35 A C -1.694 176.044 177.584 0.256 0.000 1.091 35 A CA -0.382 51.749 52.037 0.157 0.000 0.812 35 A CB 1.239 20.430 19.000 0.319 0.000 1.056 35 A HN 0.023 8.549 8.150 0.228 -0.239 0.489 36 I N -1.068 119.563 120.570 0.100 0.000 2.500 36 I HA 0.109 4.536 4.170 0.427 0.000 0.286 36 I C -1.937 174.277 176.117 0.163 0.000 1.063 36 I CA -1.319 60.125 61.300 0.240 0.000 1.062 36 I CB 1.400 39.557 38.000 0.262 0.000 1.223 36 I HN 0.031 8.140 8.210 -0.169 0.000 0.435 37 F N 7.195 127.298 119.950 0.255 0.000 2.445 37 F HA 0.522 5.440 4.527 0.249 -0.242 0.348 37 F C -1.238 174.717 175.800 0.259 0.000 1.125 37 F CA -1.961 56.177 58.000 0.230 0.000 0.983 37 F CB 2.504 41.591 39.000 0.146 0.000 1.198 37 F HN 0.782 9.346 8.300 0.619 0.107 0.436 38 V N 4.148 124.305 119.914 0.405 0.000 2.435 38 V HA 0.473 4.928 4.120 0.302 -0.154 0.290 38 V C -0.991 175.300 176.094 0.327 0.000 1.030 38 V CA -1.605 60.909 62.300 0.357 0.000 0.881 38 V CB 2.204 34.229 31.823 0.338 0.000 0.983 38 V HN -0.057 8.377 8.190 0.406 0.000 0.445 39 R N 4.812 125.448 120.500 0.228 0.000 2.295 39 R HA 0.646 5.216 4.340 0.059 -0.195 0.324 39 R C -1.441 174.962 176.300 0.171 0.000 0.968 39 R CA -2.360 53.824 56.100 0.140 0.000 0.837 39 R CB 1.198 31.559 30.300 0.102 0.000 1.133 39 R HN 0.551 8.948 8.270 0.212 0.000 0.450 40 Q N 6.297 126.214 119.800 0.194 0.000 2.279 40 Q HA 0.364 5.010 4.340 0.177 -0.200 0.256 40 Q C -0.989 175.077 176.000 0.110 0.000 0.937 40 Q CA -0.703 55.222 55.803 0.203 0.000 0.933 40 Q CB 2.192 31.131 28.738 0.335 0.000 1.189 40 Q HN 0.020 8.265 8.270 0.112 0.093 0.417 41 R N 8.158 128.714 120.500 0.094 0.000 2.239 41 R HA 0.252 4.627 4.340 0.059 0.000 0.332 41 R C -1.763 174.571 176.300 0.057 0.000 0.988 41 R CA -1.119 55.023 56.100 0.070 0.000 0.859 41 R CB 1.367 31.714 30.300 0.078 0.000 1.148 41 R HN 0.689 9.019 8.270 0.100 0.000 0.482 42 L N 6.233 127.484 121.223 0.047 0.000 2.319 42 L HA 0.322 4.819 4.340 0.037 -0.135 0.280 42 L C 1.588 178.473 176.870 0.026 0.000 1.099 42 L CA -1.059 53.802 54.840 0.036 0.000 0.828 42 L CB -0.392 41.687 42.059 0.034 0.000 1.150 42 L HN 0.396 8.653 8.230 0.045 0.000 0.442 43 R N 4.265 124.777 120.500 0.020 0.000 2.341 43 R HA -0.225 4.122 4.340 0.011 0.000 0.213 43 R C 0.039 176.345 176.300 0.011 0.000 1.082 43 R CA 1.586 57.694 56.100 0.012 0.000 1.017 43 R CB -0.960 29.345 30.300 0.007 0.000 0.860 43 R HN 0.600 8.882 8.270 0.021 0.000 0.473 44 D N -2.047 118.361 120.400 0.013 0.000 2.219 44 D HA -0.118 4.528 4.640 0.010 0.000 0.205 44 D C 0.799 177.106 176.300 0.011 0.000 0.970 44 D CA 0.885 54.892 54.000 0.012 0.000 0.851 44 D CB -0.213 40.595 40.800 0.014 0.000 0.943 44 D HN -0.357 7.952 8.370 0.017 0.071 0.488 45 G N -1.648 107.160 108.800 0.013 0.000 2.183 45 G HA2 -0.289 3.678 3.960 0.011 0.000 0.168 45 G HA3 -0.289 3.677 3.960 0.010 0.000 0.168 45 G C -0.853 174.056 174.900 0.014 0.000 1.008 45 G CA -0.356 44.751 45.100 0.012 0.000 0.677 45 G HN -0.099 8.047 8.290 0.015 0.154 0.498 46 R N -1.227 119.283 120.500 0.017 0.000 2.856 46 R HA 0.789 5.238 4.340 0.013 -0.101 0.258 46 R C -1.570 174.742 176.300 0.020 0.000 1.066 46 R CA -2.994 53.115 56.100 0.016 0.000 1.045 46 R CB 2.380 32.689 30.300 0.016 0.000 1.178 46 R HN -0.772 7.509 8.270 0.018 0.000 0.499 47 E N -2.676 117.532 120.200 0.013 0.000 2.408 47 E HA 0.830 5.377 4.350 0.026 -0.181 0.275 47 E C -1.575 175.013 176.600 -0.021 0.000 0.935 47 E CA -1.204 55.203 56.400 0.011 0.000 0.775 47 E CB 5.166 34.876 29.700 0.016 0.000 1.277 47 E HN 0.384 8.748 8.360 0.008 0.000 0.455 48 N N -0.536 118.130 118.700 -0.056 0.000 2.381 48 N HA 0.819 5.533 4.740 -0.168 -0.075 0.294 48 N C -1.993 173.322 175.510 -0.325 0.000 1.216 48 N CA -1.026 51.899 53.050 -0.207 0.000 0.803 48 N CB 4.139 42.478 38.487 -0.246 0.000 1.372 48 N HN 0.468 8.734 8.380 -0.019 0.102 0.500 49 L N -1.170 119.750 121.223 -0.505 0.000 2.422 49 L HA 0.640 5.007 4.340 -0.237 -0.169 0.264 49 L C -1.640 174.867 176.870 -0.604 0.000 0.984 49 L CA -1.252 53.372 54.840 -0.359 0.000 0.819 49 L CB 4.119 46.144 42.059 -0.058 0.000 1.330 49 L HN 0.425 8.231 8.230 -0.519 0.113 0.410 50 Y N 0.654 121.031 120.300 0.129 0.000 2.570 50 Y HA 0.790 5.580 4.550 0.053 -0.208 0.345 50 Y C -0.636 175.202 175.900 -0.104 0.000 1.014 50 Y CA -2.096 56.051 58.100 0.079 0.000 1.063 50 Y CB 4.311 42.864 38.460 0.155 0.000 1.272 50 Y HN 0.657 8.975 8.280 0.063 0.000 0.477 51 G N -1.894 106.801 108.800 -0.174 0.000 2.708 51 G HA2 0.527 3.907 3.960 -1.330 0.000 0.289 51 G HA3 0.527 3.780 3.960 -1.178 0.000 0.289 51 G C -3.598 170.789 174.900 -0.855 0.000 1.416 51 G CA -2.307 42.237 45.100 -0.927 0.000 0.829 51 G HN 0.281 8.587 8.290 0.026 0.000 0.480 52 P HA -0.056 3.536 4.420 -1.381 0.000 0.271 52 P C -1.584 175.450 177.300 -0.444 0.000 1.226 52 P CA -0.718 61.838 63.100 -0.908 0.000 0.765 52 P CB 0.429 31.730 31.700 -0.666 0.000 0.835 53 A N 4.638 127.262 122.820 -0.326 0.000 2.386 53 A HA 0.189 4.651 4.320 -0.116 -0.212 0.246 53 A C -1.355 176.186 177.584 -0.071 0.000 1.089 53 A CA -2.156 49.799 52.037 -0.137 0.000 0.790 53 A CB -0.242 18.715 19.000 -0.071 0.000 1.042 53 A HN -0.093 7.814 8.150 -0.404 0.000 0.497 54 P HA -0.094 4.352 4.420 0.043 0.000 0.262 54 P C -1.383 175.899 177.300 -0.030 0.000 1.455 54 P CA 0.021 63.112 63.100 -0.014 0.000 1.217 54 P CB -1.277 30.396 31.700 -0.045 0.000 1.625 55 Q N 5.577 125.409 119.800 0.054 0.000 2.373 55 Q HA -0.074 4.275 4.340 0.014 0.000 0.255 55 Q C 0.890 176.826 176.000 -0.106 0.000 0.980 55 Q CA -0.303 55.539 55.803 0.065 0.000 0.882 55 Q CB 1.252 30.120 28.738 0.217 0.000 1.249 55 Q HN -0.304 8.043 8.270 0.156 0.016 0.438 56 S N 5.066 120.709 115.700 -0.095 0.000 4.085 56 S HA -0.015 4.277 4.470 -0.298 0.000 0.189 56 S C -0.384 174.156 174.600 -0.100 0.000 1.392 56 S CA -0.794 57.305 58.200 -0.168 0.000 0.972 56 S CB -1.852 61.294 63.200 -0.090 0.000 1.482 56 S HN 0.230 8.518 8.310 -0.036 0.000 0.446 57 F N -1.150 118.784 119.950 -0.026 0.000 2.462 57 F HA 0.141 4.884 4.527 -0.021 -0.228 0.360 57 F C -0.314 175.476 175.800 -0.017 0.000 1.134 57 F CA -2.663 55.324 58.000 -0.023 0.000 1.148 57 F CB -0.748 38.235 39.000 -0.028 0.000 1.147 57 F HN -0.441 7.393 8.300 -0.674 0.061 0.550 58 A N 5.767 128.658 122.820 0.118 0.000 2.785 58 A HA -0.227 4.108 4.320 0.024 0.000 0.294 58 A C -0.179 177.469 177.584 0.107 0.000 1.597 58 A CA 0.009 52.087 52.037 0.068 0.000 1.283 58 A CB -1.266 17.756 19.000 0.036 0.000 1.088 58 A HN 0.123 8.607 8.150 0.110 -0.268 0.568 59 D N 3.402 123.888 120.400 0.143 0.000 2.746 59 D HA -0.316 4.421 4.640 0.162 0.000 0.236 59 D C -1.526 174.861 176.300 0.144 0.000 1.129 59 D CA 1.102 55.186 54.000 0.139 0.000 0.691 59 D CB -1.065 39.777 40.800 0.071 0.000 1.077 59 D HN 0.119 8.567 8.370 0.130 0.000 0.432 60 D N -4.479 116.079 120.400 0.262 0.000 3.041 60 D HA -0.360 4.239 4.640 -0.068 0.000 0.220 60 D C 0.357 176.667 176.300 0.017 0.000 1.157 60 D CA 1.868 55.885 54.000 0.029 0.000 0.876 60 D CB -0.219 40.501 40.800 -0.133 0.000 1.107 60 D HN -0.411 8.184 8.370 0.521 0.087 0.422 61 E N -2.436 117.815 120.200 0.084 0.000 2.015 61 E HA -0.297 4.068 4.350 0.026 0.000 0.191 61 E C 1.268 177.895 176.600 0.045 0.000 0.991 61 E CA 2.849 59.279 56.400 0.051 0.000 0.802 61 E CB 0.021 29.754 29.700 0.055 0.000 0.759 61 E HN -0.572 7.711 8.360 0.132 0.157 0.447 62 D N -3.414 117.042 120.400 0.093 0.000 2.384 62 D HA -0.190 4.543 4.640 0.054 -0.061 0.222 62 D C 1.866 178.190 176.300 0.039 0.000 0.976 62 D CA 2.636 56.685 54.000 0.081 0.000 0.915 62 D CB -1.091 39.785 40.800 0.126 0.000 0.896 62 D HN 0.364 8.825 8.370 0.151 0.000 0.523 63 I N -1.880 118.679 120.570 -0.018 0.000 2.286 63 I HA -0.340 3.770 4.170 -0.100 0.000 0.248 63 I C 0.009 176.091 176.117 -0.057 0.000 1.115 63 I CA 2.553 63.797 61.300 -0.094 0.000 1.392 63 I CB -0.272 37.611 38.000 -0.195 0.000 1.065 63 I HN -0.712 7.412 8.210 -0.017 0.075 0.418 64 M N -9.878 109.703 119.600 -0.032 0.000 2.314 64 M HA 0.366 4.837 4.480 -0.014 0.000 0.383 64 M C -0.072 176.229 176.300 0.000 0.000 0.984 64 M CA -0.903 54.387 55.300 -0.016 0.000 0.982 64 M CB 0.807 33.395 32.600 -0.020 0.000 1.745 64 M HN -0.643 7.612 8.290 -0.026 0.019 0.600 65 R N -2.897 117.607 120.500 0.008 0.000 2.446 65 R HA 0.249 4.597 4.340 0.013 0.000 0.254 65 R C -1.479 174.834 176.300 0.021 0.000 0.918 65 R CA -1.219 54.890 56.100 0.015 0.000 1.069 65 R CB 1.991 32.301 30.300 0.018 0.000 1.194 65 R HN -0.247 7.924 8.270 0.007 0.103 0.534 66 A N -1.920 120.915 122.820 0.024 0.000 2.539 66 A HA 0.281 4.618 4.320 0.028 0.000 0.296 66 A C -2.442 175.161 177.584 0.032 0.000 1.073 66 A CA -1.333 50.721 52.037 0.029 0.000 0.700 66 A CB 2.432 21.453 19.000 0.035 0.000 1.296 66 A HN -0.830 7.332 8.150 0.020 0.000 0.405 67 E N 1.862 122.087 120.200 0.041 0.000 1.985 67 E HA -0.177 4.212 4.350 0.066 0.000 0.268 67 E C -0.437 176.191 176.600 0.046 0.000 1.219 67 E CA -0.175 56.260 56.400 0.058 0.000 0.942 67 E CB -0.402 29.343 29.700 0.074 0.000 1.045 67 E HN 0.290 8.673 8.360 0.038 0.000 0.413 68 R N 5.523 126.034 120.500 0.018 0.000 2.399 68 R HA -0.100 4.475 4.340 0.009 -0.231 0.324 68 R C 0.110 176.418 176.300 0.013 0.000 1.030 68 R CA -0.052 56.040 56.100 -0.013 0.000 0.984 68 R CB -0.100 30.152 30.300 -0.080 0.000 0.961 68 R HN -0.416 7.858 8.270 0.007 0.000 0.433 69 R N 3.969 124.497 120.500 0.047 0.000 2.637 69 R HA -0.029 4.440 4.340 0.214 0.000 0.269 69 R C -1.005 175.374 176.300 0.132 0.000 1.089 69 R CA 0.236 56.416 56.100 0.133 0.000 1.177 69 R CB 1.466 31.814 30.300 0.080 0.000 1.091 69 R HN 0.184 8.470 8.270 0.028 0.000 0.540 70 F N -1.512 118.372 119.950 -0.111 0.000 2.461 70 F HA 0.610 5.203 4.527 -0.157 -0.160 0.337 70 F C -0.500 175.267 175.800 -0.055 0.000 1.079 70 F CA -1.757 56.172 58.000 -0.118 0.000 1.032 70 F CB 3.063 41.988 39.000 -0.124 0.000 1.327 70 F HN -0.429 8.092 8.300 0.369 0.000 0.491 71 E N -2.920 117.356 120.200 0.126 0.000 2.446 71 E HA 0.497 4.919 4.350 0.120 0.000 0.276 71 E C -1.681 175.064 176.600 0.242 0.000 0.969 71 E CA -1.732 54.738 56.400 0.116 0.000 0.800 71 E CB 3.238 32.952 29.700 0.023 0.000 1.341 71 E HN 0.657 9.078 8.360 0.102 0.000 0.460 72 T N 3.338 118.026 114.554 0.223 0.000 2.762 72 T HA 0.177 4.866 4.350 0.392 -0.104 0.303 72 T C -0.366 174.370 174.700 0.060 0.000 0.977 72 T CA -0.212 62.024 62.100 0.227 0.000 0.961 72 T CB 0.494 69.492 68.868 0.216 0.000 0.944 72 T HN 0.285 8.616 8.240 0.152 0.000 0.481 73 R N 5.998 126.501 120.500 0.006 0.000 2.061 73 R HA -0.095 4.273 4.340 0.047 0.000 0.230 73 R C -0.163 176.132 176.300 -0.009 0.000 1.140 73 R CA 1.434 57.549 56.100 0.025 0.000 0.940 73 R CB 0.452 30.812 30.300 0.101 0.000 0.839 73 R HN 0.392 8.562 8.270 -0.019 0.089 0.429 74 L N -4.485 116.690 121.223 -0.079 0.000 2.333 74 L HA 0.423 4.744 4.340 -0.031 0.000 0.263 74 L C -1.971 174.829 176.870 -0.117 0.000 1.014 74 L CA -1.356 53.442 54.840 -0.070 0.000 0.820 74 L CB 3.792 45.820 42.059 -0.052 0.000 1.352 74 L HN -0.558 7.460 8.230 -0.155 0.119 0.421 75 A N 0.162 122.947 122.820 -0.057 0.000 2.488 75 A HA 0.218 4.612 4.320 -0.066 -0.114 0.295 75 A C -0.106 177.472 177.584 -0.011 0.000 1.045 75 A CA 0.003 52.018 52.037 -0.037 0.000 0.703 75 A CB 1.510 20.511 19.000 0.002 0.000 1.271 75 A HN 0.178 8.309 8.150 -0.033 0.000 0.400 76 G N 3.536 112.334 108.800 -0.004 0.000 2.273 76 G HA2 -0.262 3.704 3.960 0.010 0.000 0.280 76 G HA3 -0.262 3.704 3.960 0.010 0.000 0.280 76 G C -0.632 174.269 174.900 0.002 0.000 1.047 76 G CA 0.822 45.926 45.100 0.006 0.000 0.869 76 G HN 0.388 8.675 8.290 -0.006 0.000 0.502 77 V N -3.781 116.130 119.914 -0.005 0.000 3.420 77 V HA 0.676 4.796 4.120 0.001 0.000 0.295 77 V C -1.657 174.438 176.094 0.001 0.000 1.201 77 V CA -2.757 59.541 62.300 -0.003 0.000 0.995 77 V CB 2.115 33.933 31.823 -0.008 0.000 1.244 77 V HN 0.118 8.282 8.190 -0.012 0.019 0.466 78 E N -2.997 117.205 120.200 0.003 0.000 2.316 78 E HA 0.275 4.631 4.350 0.009 0.000 0.258 78 E C 1.133 177.738 176.600 0.009 0.000 0.952 78 E CA -1.793 54.612 56.400 0.007 0.000 0.818 78 E CB 2.087 31.792 29.700 0.008 0.000 1.260 78 E HN -0.005 8.356 8.360 0.003 0.000 0.416 79 G N -1.150 107.659 108.800 0.014 0.000 2.448 79 G HA2 -0.318 3.690 3.960 0.022 0.000 0.219 79 G HA3 -0.318 3.667 3.960 0.021 -0.013 0.219 79 G C 0.995 175.904 174.900 0.015 0.000 1.127 79 G CA 2.038 47.149 45.100 0.018 0.000 0.766 79 G HN 0.649 8.947 8.290 0.014 0.000 0.552 80 E N 0.743 120.949 120.200 0.011 0.000 2.051 80 E HA -0.316 4.039 4.350 0.007 0.000 0.192 80 E C 1.874 178.478 176.600 0.007 0.000 0.991 80 E CA 3.559 59.963 56.400 0.008 0.000 0.799 80 E CB -0.454 29.249 29.700 0.006 0.000 0.748 80 E HN 0.051 8.393 8.360 0.010 0.023 0.449 81 E N -1.335 118.869 120.200 0.007 0.000 2.077 81 E HA -0.280 4.074 4.350 0.007 0.000 0.193 81 E C 2.653 179.258 176.600 0.009 0.000 0.989 81 E CA 2.704 59.108 56.400 0.007 0.000 0.800 81 E CB -0.821 28.882 29.700 0.004 0.000 0.746 81 E HN -0.569 7.795 8.360 0.007 0.000 0.452 82 I N -0.825 119.751 120.570 0.011 0.000 2.113 82 I HA -0.399 3.783 4.170 0.021 0.000 0.238 82 I C 2.120 178.248 176.117 0.018 0.000 1.070 82 I CA 2.389 63.701 61.300 0.020 0.000 1.332 82 I CB -1.509 36.507 38.000 0.026 0.000 1.044 82 I HN -0.452 7.687 8.210 0.010 0.077 0.402 83 A N -1.314 121.514 122.820 0.014 0.000 2.015 83 A HA -0.288 4.035 4.320 0.004 0.000 0.219 83 A C 2.063 179.643 177.584 -0.007 0.000 1.163 83 A CA 2.935 54.975 52.037 0.004 0.000 0.646 83 A CB -0.915 18.089 19.000 0.006 0.000 0.806 83 A HN -0.147 8.012 8.150 0.015 0.000 0.448 84 A N -1.372 121.447 122.820 -0.002 0.000 1.930 84 A HA -0.204 4.111 4.320 -0.008 0.000 0.217 84 A C 1.923 179.504 177.584 -0.004 0.000 1.175 84 A CA 2.713 54.748 52.037 -0.003 0.000 0.627 84 A CB -0.599 18.403 19.000 0.003 0.000 0.815 84 A HN -0.138 7.896 8.150 0.003 0.118 0.443 85 L N -1.087 120.135 121.223 -0.001 0.000 2.162 85 L HA -0.236 4.109 4.340 0.008 0.000 0.205 85 L C 1.445 178.279 176.870 -0.060 0.000 1.086 85 L CA 2.802 57.640 54.840 -0.004 0.000 0.778 85 L CB 0.503 42.577 42.059 0.026 0.000 0.928 85 L HN -0.688 7.544 8.230 0.004 0.000 0.446 86 L N -2.269 118.912 121.223 -0.071 0.000 2.187 86 L HA -0.485 3.702 4.340 -0.255 0.000 0.213 86 L C 2.330 179.134 176.870 -0.111 0.000 1.100 86 L CA 3.029 57.792 54.840 -0.130 0.000 0.765 86 L CB -0.887 41.136 42.059 -0.061 0.000 0.904 86 L HN -0.044 8.168 8.230 -0.031 0.000 0.437 87 E N -0.488 119.672 120.200 -0.066 0.000 2.072 87 E HA -0.274 4.037 4.350 -0.065 0.000 0.191 87 E C 2.040 178.602 176.600 -0.062 0.000 0.985 87 E CA 3.067 59.432 56.400 -0.059 0.000 0.801 87 E CB -0.523 29.153 29.700 -0.040 0.000 0.750 87 E HN -0.204 8.100 8.360 -0.048 0.027 0.452 88 R N -1.545 118.938 120.500 -0.027 0.000 2.062 88 R HA -0.251 4.095 4.340 0.010 0.000 0.229 88 R C 2.677 179.046 176.300 0.115 0.000 1.128 88 R CA 3.246 59.375 56.100 0.049 0.000 0.960 88 R CB -0.163 30.201 30.300 0.107 0.000 0.855 88 R HN -0.794 7.347 8.270 -0.027 0.112 0.432 89 E N -1.906 118.289 120.200 -0.008 0.000 2.106 89 E HA -0.230 4.179 4.350 0.099 0.000 0.192 89 E C 2.235 178.796 176.600 -0.066 0.000 0.984 89 E CA 2.267 58.621 56.400 -0.077 0.000 0.806 89 E CB -0.440 28.952 29.700 -0.512 0.000 0.750 89 E HN 0.047 8.357 8.360 -0.083 0.000 0.458 90 R N -2.536 117.896 120.500 -0.114 0.000 2.096 90 R HA -0.266 4.165 4.340 -0.081 -0.140 0.235 90 R C 1.040 177.292 176.300 -0.079 0.000 1.127 90 R CA 2.413 58.459 56.100 -0.089 0.000 0.968 90 R CB -0.395 29.849 30.300 -0.093 0.000 0.861 90 R HN -0.347 7.839 8.270 -0.140 0.000 0.440 91 R N -1.573 118.850 120.500 -0.128 0.000 2.073 91 R HA -0.249 3.971 4.340 -0.199 0.000 0.234 91 R C 1.881 178.014 176.300 -0.279 0.000 1.134 91 R CA 2.484 58.429 56.100 -0.259 0.000 0.952 91 R CB -0.416 29.622 30.300 -0.435 0.000 0.850 91 R HN -0.643 7.442 8.270 -0.111 0.119 0.433 92 F N -3.827 116.098 119.950 -0.041 0.000 2.149 92 F HA -0.115 4.401 4.527 -0.019 0.000 0.294 92 F C 0.829 176.616 175.800 -0.022 0.000 1.095 92 F CA 2.468 60.453 58.000 -0.026 0.000 1.276 92 F CB 0.797 39.786 39.000 -0.019 0.000 1.023 92 F HN -0.763 7.524 8.300 -0.021 0.000 0.480 93 D N -1.456 119.031 120.400 0.145 0.000 2.328 93 D HA 0.283 4.964 4.640 0.068 0.000 0.243 93 D C -1.125 175.194 176.300 0.033 0.000 1.324 93 D CA -0.050 53.999 54.000 0.083 0.000 0.966 93 D CB 0.992 41.853 40.800 0.101 0.000 1.324 93 D HN -0.218 8.235 8.370 0.138 0.000 0.549 94 S N 0.883 116.586 115.700 0.006 0.000 2.603 94 S HA -0.268 4.178 4.470 -0.039 0.000 0.229 94 S C 0.331 174.927 174.600 -0.007 0.000 0.972 94 S CA 1.192 59.378 58.200 -0.022 0.000 0.935 94 S CB 0.065 63.241 63.200 -0.040 0.000 0.769 94 S HN 0.357 8.671 8.310 0.006 0.000 0.536 95 D N -1.744 118.679 120.400 0.038 0.000 2.378 95 D HA -0.134 4.528 4.640 0.036 0.000 0.227 95 D C 0.124 176.538 176.300 0.191 0.000 1.012 95 D CA 0.217 54.267 54.000 0.084 0.000 0.905 95 D CB -0.582 40.280 40.800 0.104 0.000 0.895 95 D HN 0.012 8.327 8.370 0.045 0.082 0.532 96 L N -4.681 116.647 121.223 0.176 0.000 2.461 96 L HA 0.065 4.809 4.340 0.462 -0.127 0.272 96 L C -0.634 176.429 176.870 0.322 0.000 1.197 96 L CA 0.359 55.394 54.840 0.325 0.000 0.836 96 L CB 0.622 42.815 42.059 0.223 0.000 1.105 96 L HN -0.951 7.265 8.230 0.095 0.071 0.477 97 W N 0.539 121.948 121.300 0.181 0.000 2.509 97 W HA 0.192 5.020 4.660 0.114 -0.100 0.351 97 W C -1.333 175.306 176.519 0.199 0.000 1.107 97 W CA -1.335 56.105 57.345 0.158 0.000 1.264 97 W CB 2.078 31.633 29.460 0.158 0.000 1.312 97 W HN 0.052 8.590 8.180 0.767 0.102 0.608 98 V N -0.251 119.877 119.914 0.356 0.000 2.577 98 V HA 0.890 5.552 4.120 0.345 -0.335 0.303 98 V C -1.077 175.172 176.094 0.259 0.000 1.042 98 V CA -1.723 60.749 62.300 0.287 0.000 0.872 98 V CB 2.981 34.912 31.823 0.180 0.000 0.998 98 V HN 0.194 8.446 8.190 0.293 0.115 0.423 99 V N 6.878 126.942 119.914 0.249 0.000 2.444 99 V HA 0.430 4.815 4.120 0.162 -0.167 0.294 99 V C -1.153 175.028 176.094 0.145 0.000 1.022 99 V CA -1.803 60.605 62.300 0.180 0.000 0.850 99 V CB 2.696 34.616 31.823 0.162 0.000 0.992 99 V HN -0.074 8.283 8.190 0.278 0.000 0.426 100 E N 6.888 127.154 120.200 0.111 0.000 2.105 100 E HA 0.372 4.942 4.350 0.127 -0.143 0.285 100 E C -0.509 176.126 176.600 0.059 0.000 1.055 100 E CA -1.380 55.088 56.400 0.113 0.000 0.843 100 E CB 0.115 29.902 29.700 0.145 0.000 1.067 100 E HN 0.199 8.622 8.360 0.104 0.000 0.398 101 I N -1.251 119.357 120.570 0.063 0.000 2.354 101 I HA 0.671 4.965 4.170 -0.093 -0.180 0.292 101 I C -1.753 174.404 176.117 0.067 0.000 0.989 101 I CA -1.978 59.323 61.300 0.001 0.000 1.188 101 I CB 2.374 40.361 38.000 -0.023 0.000 1.342 101 I HN 0.636 8.908 8.210 0.104 0.000 0.457 102 E N 8.570 128.824 120.200 0.090 0.000 2.101 102 E HA 0.463 5.014 4.350 0.091 -0.147 0.260 102 E C -1.290 175.333 176.600 0.037 0.000 0.897 102 E CA -1.659 54.804 56.400 0.106 0.000 0.744 102 E CB 1.524 31.332 29.700 0.181 0.000 1.140 102 E HN 0.407 8.681 8.360 0.064 0.124 0.419 103 T N 5.008 119.577 114.554 0.025 0.000 2.802 103 T HA 0.244 4.590 4.350 -0.007 0.000 0.311 103 T C -1.753 172.957 174.700 0.017 0.000 1.405 103 T CA -1.696 60.404 62.100 0.000 0.000 1.016 103 T CB 2.350 71.198 68.868 -0.033 0.000 1.352 103 T HN -0.273 7.994 8.240 0.044 0.000 0.498 104 D N 2.363 122.768 120.400 0.008 0.000 2.149 104 D HA -0.066 4.588 4.640 0.023 0.000 0.206 104 D C -0.286 176.024 176.300 0.017 0.000 0.967 104 D CA 1.190 55.199 54.000 0.015 0.000 0.848 104 D CB 1.365 42.170 40.800 0.008 0.000 0.998 104 D HN 0.386 8.755 8.370 -0.002 0.000 0.474 105 E N -2.703 117.498 120.200 0.002 0.000 2.227 105 E HA 0.184 4.537 4.350 0.005 0.000 0.268 105 E C -0.666 175.919 176.600 -0.024 0.000 0.990 105 E CA -1.212 55.184 56.400 -0.006 0.000 0.856 105 E CB 3.002 32.692 29.700 -0.016 0.000 1.159 105 E HN -0.602 7.753 8.360 -0.007 0.000 0.401 106 I N 1.160 121.707 120.570 -0.039 0.000 4.197 106 I HA 0.247 4.347 4.170 -0.117 0.000 0.307 106 I C 0.585 176.624 176.117 -0.131 0.000 1.236 106 I CA 0.655 61.892 61.300 -0.105 0.000 1.321 106 I CB 0.781 38.706 38.000 -0.125 0.000 1.309 106 I HN 0.348 8.542 8.210 -0.026 0.000 0.450 107 G N -1.018 107.732 108.800 -0.084 0.000 2.432 107 G HA2 -0.261 3.756 3.960 -0.090 0.000 0.219 107 G HA3 -0.261 3.669 3.960 -0.050 0.000 0.219 107 G C 1.765 176.618 174.900 -0.077 0.000 1.135 107 G CA 2.694 47.749 45.100 -0.076 0.000 0.767 107 G HN 0.004 8.261 8.290 -0.056 0.000 0.550 108 T N 0.446 114.957 114.554 -0.072 0.000 2.904 108 T HA -0.140 4.174 4.350 -0.060 0.000 0.267 108 T C 0.476 175.119 174.700 -0.095 0.000 1.059 108 T CA 2.983 65.042 62.100 -0.069 0.000 1.137 108 T CB -0.134 68.701 68.868 -0.054 0.000 0.879 108 T HN 0.057 8.239 8.240 -0.065 0.020 0.467 109 L N -5.663 115.487 121.223 -0.120 0.000 2.766 109 L HA 0.307 4.557 4.340 -0.150 0.000 0.242 109 L C -1.767 174.979 176.870 -0.207 0.000 1.136 109 L CA -0.499 54.249 54.840 -0.153 0.000 0.933 109 L CB 0.628 42.605 42.059 -0.138 0.000 1.241 109 L HN -0.626 7.389 8.230 -0.119 0.143 0.522 110 L N -2.772 118.328 121.223 -0.206 0.000 2.905 110 L HA 0.206 4.411 4.340 -0.226 0.000 0.260 110 L C -2.666 174.086 176.870 -0.196 0.000 0.933 110 L CA 0.715 55.407 54.840 -0.247 0.000 1.034 110 L CB 3.417 45.259 42.059 -0.361 0.000 1.550 110 L HN -0.444 7.683 8.230 -0.173 0.000 0.480 111 T N 8.164 122.651 114.554 -0.111 0.000 2.856 111 T HA 0.182 4.494 4.350 -0.064 0.000 0.292 111 T C -1.491 173.206 174.700 -0.005 0.000 0.980 111 T CA -0.067 62.004 62.100 -0.049 0.000 1.091 111 T CB 0.682 69.546 68.868 -0.006 0.000 0.936 111 T HN -0.067 8.122 8.240 -0.086 0.000 0.503 112 L N 3.347 124.572 121.223 0.002 0.000 2.388 112 L HA 0.435 4.930 4.340 0.097 -0.097 0.264 112 L C -0.299 176.598 176.870 0.045 0.000 0.998 112 L CA -1.195 53.673 54.840 0.047 0.000 0.817 112 L CB 3.471 45.553 42.059 0.038 0.000 1.338 112 L HN 0.105 8.328 8.230 -0.012 0.000 0.414 113 V N -2.582 117.363 119.914 0.051 0.000 2.649 113 V HA -0.137 3.999 4.120 0.026 0.000 0.248 113 V C 0.334 176.448 176.094 0.033 0.000 1.054 113 V CA 1.660 63.979 62.300 0.032 0.000 1.073 113 V CB 0.515 32.350 31.823 0.020 0.000 0.699 113 V HN 0.451 8.680 8.190 0.065 0.000 0.463 114 D N -1.218 119.212 120.400 0.050 0.000 2.077 114 D HA -0.198 4.466 4.640 0.039 0.000 0.196 114 D C 0.077 176.407 176.300 0.051 0.000 0.986 114 D CA 2.058 56.090 54.000 0.054 0.000 0.829 114 D CB 0.195 41.043 40.800 0.080 0.000 0.983 114 D HN 0.067 8.475 8.370 0.064 0.000 0.453 115 Q N -0.493 119.344 119.800 0.061 0.000 2.373 115 Q HA 0.223 4.593 4.340 0.050 0.000 0.255 115 Q C -1.930 174.086 176.000 0.027 0.000 0.980 115 Q CA -1.971 53.861 55.803 0.048 0.000 0.882 115 Q CB 0.062 28.832 28.738 0.052 0.000 1.249 115 Q HN 0.083 8.399 8.270 0.076 0.000 0.438 116 P HA -0.018 4.409 4.420 0.012 0.000 0.272 116 P C -1.055 176.249 177.300 0.006 0.000 1.240 116 P CA -0.333 62.775 63.100 0.013 0.000 0.791 116 P CB 0.531 32.238 31.700 0.012 0.000 0.978 117 Q N -0.619 119.183 119.800 0.004 0.000 2.306 117 Q HA -0.006 4.332 4.340 -0.003 0.000 0.241 117 Q C 0.606 176.605 176.000 -0.003 0.000 0.948 117 Q CA -0.509 55.294 55.803 -0.001 0.000 0.886 117 Q CB 0.112 28.850 28.738 0.000 0.000 1.227 117 Q HN 0.115 8.388 8.270 0.005 0.000 0.457 118 A N 0.000 122.816 122.820 -0.007 0.000 2.254 118 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 118 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 118 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 118 A HN 0.000 8.145 8.150 -0.009 0.000 0.486