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 2hrf_1_A DATA FIRST_RESID 129 DATA SEQUENCE SFTGKPLLGG PFSLTTHTGE RKTDKDYLGQ WLLIYFGFTH CPDVCLEELE DATA SEQUENCE KMIQVVDEID SITTLPDLTP LFISIDPERD TKEAIANYVK EFSPKLVGLT DATA SEQUENCE GTREEVDQVA RAYRVYYSPG PKDEDEDYIV DHTIIMYLIG PDGEFLDYFG DATA SEQUENCE QNKRKGEIAA SIATHMRPYR KKS 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 129 S HA 0.000 4.528 4.470 0.097 0.000 0.327 129 S C 0.000 174.697 174.600 0.162 0.000 1.055 129 S CA 0.000 58.300 58.200 0.166 0.000 1.107 129 S CB 0.000 63.290 63.200 0.150 0.000 0.593 130 F N 2.924 122.870 119.950 -0.007 0.000 2.152 130 F HA -0.230 4.293 4.527 -0.006 0.000 0.519 130 F C -1.194 174.601 175.800 -0.008 0.000 1.288 130 F CA 0.157 58.153 58.000 -0.007 0.000 1.663 130 F CB 0.214 39.210 39.000 -0.007 0.000 2.676 130 F HN -0.367 7.988 8.300 0.091 0.000 0.722 131 T N 5.214 119.327 114.554 -0.735 0.000 2.667 131 T HA 0.034 2.800 4.350 -2.639 0.000 0.305 131 T C 0.638 175.032 174.700 -0.511 0.000 1.022 131 T CA -0.034 61.319 62.100 -1.244 0.000 0.995 131 T CB 0.628 68.954 68.868 -0.904 0.000 1.026 131 T HN 0.157 8.127 8.240 -0.450 0.000 0.527 132 G N 0.047 108.623 108.800 -0.374 0.000 3.026 132 G HA2 -0.025 3.876 3.960 -0.098 0.000 0.208 132 G HA3 -0.025 3.871 3.960 -0.106 0.000 0.208 132 G C -1.259 173.576 174.900 -0.108 0.000 1.169 132 G CA 0.650 45.659 45.100 -0.152 0.000 0.788 132 G HN 0.317 8.329 8.290 -0.464 0.000 0.533 133 K N -0.358 119.964 120.400 -0.130 0.000 2.557 133 K HA 0.240 4.526 4.320 -0.056 0.000 0.257 133 K C -2.615 173.937 176.600 -0.080 0.000 0.933 133 K CA -2.533 53.706 56.287 -0.081 0.000 0.820 133 K CB 1.958 34.420 32.500 -0.064 0.000 1.330 133 K HN -0.588 7.453 8.250 -0.192 0.094 0.432 134 P HA 0.159 4.548 4.420 -0.050 0.000 0.282 134 P C -1.608 175.683 177.300 -0.016 0.000 1.262 134 P CA -0.207 62.871 63.100 -0.038 0.000 0.773 134 P CB 0.491 32.174 31.700 -0.028 0.000 0.879 135 L N 2.560 123.772 121.223 -0.020 0.000 2.344 135 L HA 0.424 4.950 4.340 0.028 -0.169 0.272 135 L C 0.395 177.278 176.870 0.022 0.000 1.035 135 L CA -1.315 53.528 54.840 0.004 0.000 0.807 135 L CB 2.077 44.122 42.059 -0.023 0.000 1.237 135 L HN 0.173 8.382 8.230 -0.034 0.000 0.442 136 L N -1.114 120.157 121.223 0.081 0.000 2.331 136 L HA 0.353 4.778 4.340 -0.003 -0.087 0.268 136 L C 1.461 178.322 176.870 -0.015 0.000 1.015 136 L CA -1.292 53.598 54.840 0.083 0.000 0.807 136 L CB 1.640 43.886 42.059 0.312 0.000 1.293 136 L HN -0.092 8.204 8.230 0.111 0.000 0.451 137 G N -0.690 107.908 108.800 -0.336 0.000 4.039 137 G HA2 -0.410 2.494 3.960 -1.759 0.000 0.220 137 G HA3 -0.410 3.397 3.960 -0.255 0.000 0.220 137 G C -0.146 174.661 174.900 -0.156 0.000 1.391 137 G CA 0.205 44.921 45.100 -0.640 0.000 0.920 137 G HN 0.476 8.380 8.290 -0.402 0.144 0.599 138 G N 1.501 110.282 108.800 -0.030 0.000 2.641 138 G HA2 -0.282 3.662 3.960 -0.027 0.000 0.254 138 G HA3 -0.282 3.670 3.960 -0.014 0.000 0.254 138 G C -2.789 172.122 174.900 0.017 0.000 1.315 138 G CA -0.418 44.679 45.100 -0.006 0.000 0.907 138 G HN -0.404 7.806 8.290 -0.029 0.062 0.572 139 P HA 0.240 4.491 4.420 -0.282 0.000 0.285 139 P C -1.883 175.420 177.300 0.005 0.000 1.259 139 P CA -0.207 62.822 63.100 -0.118 0.000 0.794 139 P CB 0.548 32.194 31.700 -0.090 0.000 0.940 140 F N -1.156 118.766 119.950 -0.045 0.000 2.741 140 F HA 0.347 4.863 4.527 -0.019 0.000 0.313 140 F C -2.164 173.613 175.800 -0.038 0.000 1.153 140 F CA -1.360 56.624 58.000 -0.027 0.000 0.931 140 F CB 1.851 40.850 39.000 -0.002 0.000 1.335 140 F HN -0.490 7.385 8.300 -0.709 0.000 0.460 141 S N -0.420 115.420 115.700 0.234 0.000 2.472 141 S HA 0.322 4.998 4.470 0.007 -0.201 0.191 141 S C -0.851 173.871 174.600 0.203 0.000 1.244 141 S CA -1.067 57.204 58.200 0.118 0.000 1.227 141 S CB 0.336 63.546 63.200 0.016 0.000 1.381 141 S HN 0.101 8.715 8.310 0.291 -0.129 0.394 142 L N 4.130 125.565 121.223 0.354 0.000 2.456 142 L HA -0.031 4.390 4.340 0.136 0.000 0.272 142 L C -0.160 176.793 176.870 0.138 0.000 1.189 142 L CA 0.978 55.934 54.840 0.194 0.000 0.846 142 L CB 0.555 42.692 42.059 0.130 0.000 1.111 142 L HN -0.333 8.314 8.230 0.694 0.000 0.475 143 T N 5.848 120.454 114.554 0.086 0.000 2.799 143 T HA 0.499 5.044 4.350 0.074 -0.150 0.286 143 T C 0.079 174.828 174.700 0.081 0.000 0.973 143 T CA -0.330 61.813 62.100 0.072 0.000 1.035 143 T CB 0.806 69.705 68.868 0.051 0.000 0.932 143 T HN 0.731 8.912 8.240 0.064 0.098 0.469 144 T N 4.818 119.433 114.554 0.101 0.000 2.882 144 T HA 0.356 4.968 4.350 0.192 -0.146 0.287 144 T C 2.502 177.296 174.700 0.157 0.000 1.014 144 T CA -2.240 59.956 62.100 0.159 0.000 1.049 144 T CB 1.678 70.639 68.868 0.155 0.000 1.001 144 T HN 0.677 8.851 8.240 0.084 0.117 0.525 145 H N 2.073 121.168 119.070 0.042 0.000 2.489 145 H HA -0.185 4.394 4.556 0.039 0.000 0.293 145 H C -0.057 175.302 175.328 0.052 0.000 1.066 145 H CA 2.734 58.812 56.048 0.050 0.000 1.305 145 H CB -0.688 29.119 29.762 0.075 0.000 1.386 145 H HN 0.227 8.881 8.280 0.625 0.000 0.551 146 T N -1.952 112.388 114.554 -0.356 0.000 3.072 146 T HA -0.091 4.101 4.350 -0.264 0.000 0.266 146 T C 0.481 175.131 174.700 -0.083 0.000 1.127 146 T CA 0.893 62.844 62.100 -0.250 0.000 1.107 146 T CB 0.070 68.800 68.868 -0.228 0.000 0.910 146 T HN -0.429 7.584 8.240 -0.322 0.033 0.513 147 G N 0.283 109.066 108.800 -0.028 0.000 2.175 147 G HA2 -0.402 3.567 3.960 0.016 0.000 0.244 147 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.244 147 G C -0.732 174.173 174.900 0.008 0.000 0.982 147 G CA -0.130 44.971 45.100 0.001 0.000 0.641 147 G HN -0.362 7.735 8.290 -0.010 0.188 0.527 148 E N 0.492 120.699 120.200 0.012 0.000 2.602 148 E HA 0.137 4.494 4.350 0.012 0.000 0.255 148 E C -1.732 174.889 176.600 0.036 0.000 1.268 148 E CA -1.274 55.138 56.400 0.020 0.000 1.007 148 E CB 2.158 31.872 29.700 0.023 0.000 1.208 148 E HN -0.277 8.035 8.360 0.007 0.053 0.584 149 R N -0.698 119.820 120.500 0.030 0.000 2.533 149 R HA 0.405 4.940 4.340 0.061 -0.159 0.288 149 R C -1.129 175.179 176.300 0.013 0.000 1.039 149 R CA -0.821 55.300 56.100 0.035 0.000 0.909 149 R CB 1.971 32.283 30.300 0.020 0.000 1.195 149 R HN 0.242 8.523 8.270 0.018 0.000 0.438 150 K N 6.267 126.687 120.400 0.034 0.000 2.281 150 K HA 0.423 4.775 4.320 -0.109 -0.098 0.242 150 K C -1.091 175.410 176.600 -0.164 0.000 0.971 150 K CA -1.787 54.468 56.287 -0.054 0.000 0.834 150 K CB 4.167 36.691 32.500 0.039 0.000 1.181 150 K HN 0.922 9.229 8.250 0.094 0.000 0.435 151 T N -3.555 110.713 114.554 -0.476 0.000 2.864 151 T HA 0.503 4.154 4.350 -1.413 -0.149 0.289 151 T C 0.710 174.820 174.700 -0.983 0.000 1.082 151 T CA -2.922 58.643 62.100 -0.891 0.000 1.009 151 T CB 3.241 71.762 68.868 -0.579 0.000 1.234 151 T HN 0.584 8.943 8.240 -0.467 -0.400 0.526 152 D N 0.063 119.834 120.400 -1.048 0.000 2.221 152 D HA -0.333 4.385 4.640 0.128 0.000 0.204 152 D C 1.083 177.279 176.300 -0.173 0.000 0.982 152 D CA 3.427 57.244 54.000 -0.305 0.000 0.857 152 D CB -0.018 40.654 40.800 -0.212 0.000 0.934 152 D HN 0.581 8.067 8.370 -1.473 0.000 0.475 153 K N -4.648 115.603 120.400 -0.249 0.000 2.400 153 K HA 0.049 4.317 4.320 -0.087 0.000 0.194 153 K C 1.005 177.536 176.600 -0.114 0.000 1.033 153 K CA -0.012 56.188 56.287 -0.144 0.000 1.021 153 K CB -0.207 32.209 32.500 -0.140 0.000 0.808 153 K HN -0.707 7.293 8.250 -0.356 0.036 0.505 154 D N -1.171 119.113 120.400 -0.193 0.000 2.269 154 D HA -0.158 4.470 4.640 -0.021 0.000 0.208 154 D C 0.331 176.734 176.300 0.172 0.000 0.963 154 D CA 2.642 56.591 54.000 -0.084 0.000 0.864 154 D CB 0.203 40.867 40.800 -0.226 0.000 0.936 154 D HN -0.441 7.565 8.370 -0.352 0.153 0.505 155 Y N -3.469 116.872 120.300 0.069 0.000 2.488 155 Y HA 0.015 4.619 4.550 0.089 0.000 0.262 155 Y C -0.206 175.713 175.900 0.032 0.000 1.108 155 Y CA -1.691 56.464 58.100 0.092 0.000 1.299 155 Y CB 1.049 39.623 38.460 0.190 0.000 1.231 155 Y HN -0.976 7.142 8.280 -0.006 0.159 0.507 156 L N -0.038 121.305 121.223 0.201 0.000 2.565 156 L HA -0.069 4.262 4.340 -0.016 0.000 0.275 156 L C 0.098 176.953 176.870 -0.025 0.000 1.137 156 L CA 1.335 56.197 54.840 0.038 0.000 0.915 156 L CB -0.645 41.436 42.059 0.037 0.000 1.232 156 L HN -0.091 8.291 8.230 0.254 0.000 0.473 157 G N 3.429 112.181 108.800 -0.081 0.000 2.624 157 G HA2 -0.222 3.753 3.960 -0.124 0.000 0.190 157 G HA3 -0.222 3.708 3.960 -0.050 0.000 0.190 157 G C -1.432 173.417 174.900 -0.085 0.000 1.008 157 G CA -0.189 44.858 45.100 -0.087 0.000 0.731 157 G HN 0.014 8.228 8.290 -0.127 0.000 0.478 158 Q N -1.790 117.978 119.800 -0.053 0.000 3.022 158 Q HA 0.387 4.689 4.340 -0.064 0.000 0.313 158 Q C -1.517 174.435 176.000 -0.080 0.000 1.018 158 Q CA -2.195 53.595 55.803 -0.022 0.000 0.799 158 Q CB 2.779 31.580 28.738 0.105 0.000 1.498 158 Q HN -0.096 8.060 8.270 -0.018 0.103 0.494 159 W N -0.833 120.501 121.300 0.057 0.000 2.390 159 W HA 0.221 5.053 4.660 0.059 -0.137 0.312 159 W C -0.528 176.018 176.519 0.044 0.000 1.123 159 W CA -0.406 56.974 57.345 0.059 0.000 1.202 159 W CB 1.212 30.714 29.460 0.070 0.000 1.251 159 W HN 0.171 8.576 8.180 0.376 0.000 0.511 160 L N -2.730 118.649 121.223 0.259 0.000 2.518 160 L HA 0.852 5.407 4.340 0.138 -0.132 0.257 160 L C -2.714 174.242 176.870 0.144 0.000 0.980 160 L CA -0.968 53.952 54.840 0.134 0.000 0.837 160 L CB 4.033 46.082 42.059 -0.016 0.000 1.410 160 L HN 0.441 8.824 8.230 0.254 0.000 0.410 161 L N 0.206 121.487 121.223 0.097 0.000 2.313 161 L HA 0.757 5.421 4.340 0.203 -0.202 0.283 161 L C -1.314 175.578 176.870 0.038 0.000 1.013 161 L CA -1.268 53.649 54.840 0.129 0.000 0.816 161 L CB 2.769 44.908 42.059 0.134 0.000 1.236 161 L HN 0.506 8.765 8.230 0.049 0.000 0.419 162 I N 2.823 123.410 120.570 0.030 0.000 2.382 162 I HA 0.430 4.683 4.170 -0.155 -0.176 0.286 162 I C -2.003 174.101 176.117 -0.022 0.000 1.002 162 I CA -1.148 60.079 61.300 -0.121 0.000 1.135 162 I CB 1.383 39.167 38.000 -0.359 0.000 1.288 162 I HN 0.939 9.112 8.210 0.117 0.107 0.448 163 Y N 8.487 128.678 120.300 -0.182 0.000 2.446 163 Y HA 0.475 5.042 4.550 0.027 0.000 0.345 163 Y C -2.407 173.374 175.900 -0.199 0.000 0.984 163 Y CA -2.717 55.338 58.100 -0.076 0.000 1.058 163 Y CB 4.512 42.989 38.460 0.027 0.000 1.220 163 Y HN 0.810 9.090 8.280 0.001 0.000 0.455 164 F N 5.305 124.795 119.950 -0.767 0.000 2.371 164 F HA 0.332 4.794 4.527 -0.347 -0.143 0.363 164 F C -0.523 174.747 175.800 -0.884 0.000 1.122 164 F CA -0.407 57.218 58.000 -0.624 0.000 1.129 164 F CB 0.420 39.169 39.000 -0.420 0.000 1.173 164 F HN 0.127 8.080 8.300 -0.578 0.000 0.489 165 G N 2.015 110.730 108.800 -0.142 0.000 3.013 165 G HA2 0.670 4.750 3.960 0.200 0.000 0.278 165 G HA3 0.670 4.873 3.960 0.406 0.000 0.278 165 G C -3.302 171.733 174.900 0.225 0.000 1.353 165 G CA -1.628 43.581 45.100 0.182 0.000 1.043 165 G HN 0.580 8.925 8.290 0.093 0.000 0.523 166 F N -1.900 118.015 119.950 -0.057 0.000 2.574 166 F HA 0.496 4.994 4.527 -0.047 0.000 0.313 166 F C -0.629 175.210 175.800 0.064 0.000 1.130 166 F CA -1.737 56.191 58.000 -0.120 0.000 0.936 166 F CB 4.213 42.888 39.000 -0.541 0.000 1.219 166 F HN 0.122 8.593 8.300 0.285 0.000 0.445 167 T N 11.312 125.849 114.554 -0.029 0.000 3.609 167 T HA -0.007 4.195 4.350 -0.247 0.000 0.245 167 T C -0.700 173.887 174.700 -0.188 0.000 0.980 167 T CA 0.887 62.884 62.100 -0.172 0.000 0.940 167 T CB -1.656 67.113 68.868 -0.165 0.000 1.105 167 T HN 0.904 9.224 8.240 0.134 0.000 0.627 168 H N -1.305 117.589 119.070 -0.293 0.000 3.899 168 H HA 0.208 4.583 4.556 -0.301 0.000 0.260 168 H C -0.788 174.463 175.328 -0.128 0.000 1.122 168 H CA 0.630 56.424 56.048 -0.423 0.000 1.165 168 H CB 1.894 30.877 29.762 -1.298 0.000 1.503 168 H HN -0.126 8.033 8.280 -0.025 0.106 0.671 169 C N 2.215 121.616 119.300 0.168 0.000 2.349 169 C HA 0.427 5.017 4.460 0.218 0.000 0.361 169 C C -0.452 174.622 174.990 0.140 0.000 1.189 169 C CA -1.562 57.580 59.018 0.206 0.000 2.155 169 C CB 0.448 28.366 27.740 0.296 0.000 2.336 169 C HN -0.099 8.247 8.230 0.193 0.000 0.540 170 P HA 0.107 4.561 4.420 0.058 0.000 0.239 170 P C -0.905 176.433 177.300 0.064 0.000 1.188 170 P CA 1.530 64.674 63.100 0.074 0.000 0.794 170 P CB 0.451 32.190 31.700 0.065 0.000 0.937 171 D N -1.605 118.846 120.400 0.086 0.000 2.887 171 D HA -0.027 4.641 4.640 0.045 0.000 0.162 171 D C 1.770 178.116 176.300 0.077 0.000 1.495 171 D CA 0.287 54.327 54.000 0.065 0.000 1.531 171 D CB -0.072 40.759 40.800 0.053 0.000 1.459 171 D HN -0.215 8.225 8.370 0.117 0.000 0.256 172 V N 1.204 121.182 119.914 0.108 0.000 2.295 172 V HA -0.432 3.716 4.120 0.046 0.000 0.246 172 V C 0.881 177.045 176.094 0.117 0.000 1.049 172 V CA 3.109 65.465 62.300 0.093 0.000 1.024 172 V CB 0.105 31.968 31.823 0.066 0.000 0.648 172 V HN -0.223 8.037 8.190 0.116 0.000 0.447 173 C N -1.561 117.872 119.300 0.222 0.000 2.413 173 C HA -0.284 4.352 4.460 0.293 0.000 0.276 173 C C 2.660 177.599 174.990 -0.085 0.000 1.236 173 C CA 3.449 62.576 59.018 0.181 0.000 1.735 173 C CB -2.160 25.743 27.740 0.272 0.000 2.031 173 C HN 0.231 8.651 8.230 0.316 0.000 0.474 174 L N 0.238 121.439 121.223 -0.037 0.000 2.046 174 L HA -0.445 3.927 4.340 0.055 0.000 0.208 174 L C 1.556 178.428 176.870 0.003 0.000 1.077 174 L CA 3.582 58.444 54.840 0.036 0.000 0.747 174 L CB -0.266 41.850 42.059 0.095 0.000 0.896 174 L HN -0.524 7.727 8.230 0.036 0.000 0.432 175 E N -0.974 119.216 120.200 -0.016 0.000 2.085 175 E HA -0.391 3.951 4.350 -0.013 0.000 0.194 175 E C 2.841 179.382 176.600 -0.099 0.000 0.994 175 E CA 3.382 59.762 56.400 -0.034 0.000 0.801 175 E CB -0.408 29.281 29.700 -0.017 0.000 0.743 175 E HN 0.253 8.617 8.360 0.005 0.000 0.453 176 E N -0.543 119.557 120.200 -0.167 0.000 2.072 176 E HA -0.191 4.030 4.350 -0.214 0.000 0.190 176 E C 2.545 178.920 176.600 -0.375 0.000 0.982 176 E CA 2.488 58.721 56.400 -0.278 0.000 0.803 176 E CB -0.020 29.439 29.700 -0.402 0.000 0.755 176 E HN -0.393 7.886 8.360 -0.135 0.000 0.453 177 L N -0.883 120.044 121.223 -0.495 0.000 2.131 177 L HA -0.396 3.564 4.340 -0.634 0.000 0.210 177 L C 2.124 178.694 176.870 -0.500 0.000 1.092 177 L CA 3.348 57.744 54.840 -0.740 0.000 0.759 177 L CB -0.370 40.789 42.059 -1.500 0.000 0.903 177 L HN 0.554 8.408 8.230 -0.450 0.106 0.435 178 E N -0.054 120.035 120.200 -0.186 0.000 2.005 178 E HA -0.404 4.042 4.350 0.160 0.000 0.198 178 E C 2.085 178.640 176.600 -0.074 0.000 1.010 178 E CA 3.381 59.789 56.400 0.013 0.000 0.825 178 E CB -0.517 29.214 29.700 0.052 0.000 0.769 178 E HN 0.025 8.292 8.360 -0.154 0.000 0.456 179 K N -1.824 118.512 120.400 -0.107 0.000 2.103 179 K HA -0.314 3.956 4.320 -0.083 0.000 0.207 179 K C 2.894 179.404 176.600 -0.150 0.000 1.048 179 K CA 2.729 58.949 56.287 -0.111 0.000 0.930 179 K CB -0.147 32.288 32.500 -0.107 0.000 0.716 179 K HN -0.807 7.381 8.250 -0.103 0.000 0.444 180 M N -0.599 118.880 119.600 -0.202 0.000 2.098 180 M HA -0.304 4.022 4.480 -0.257 0.000 0.262 180 M C 1.758 177.940 176.300 -0.196 0.000 1.072 180 M CA 2.217 57.374 55.300 -0.238 0.000 1.133 180 M CB 0.001 32.427 32.600 -0.289 0.000 1.344 180 M HN -0.420 7.722 8.290 -0.225 0.013 0.414 181 I N -0.454 120.012 120.570 -0.174 0.000 2.286 181 I HA -0.485 3.618 4.170 -0.112 0.000 0.248 181 I C 2.504 178.579 176.117 -0.069 0.000 1.115 181 I CA 2.645 63.881 61.300 -0.107 0.000 1.392 181 I CB -1.543 36.421 38.000 -0.060 0.000 1.065 181 I HN 0.273 8.247 8.210 -0.211 0.109 0.418 182 Q N -0.695 119.066 119.800 -0.065 0.000 2.217 182 Q HA -0.428 3.890 4.340 -0.036 0.000 0.209 182 Q C 2.628 178.582 176.000 -0.076 0.000 0.988 182 Q CA 3.329 59.097 55.803 -0.057 0.000 0.878 182 Q CB -0.175 28.528 28.738 -0.058 0.000 0.909 182 Q HN -0.239 7.991 8.270 -0.067 0.000 0.424 183 V N -1.337 118.510 119.914 -0.111 0.000 2.667 183 V HA -0.356 3.697 4.120 -0.113 0.000 0.252 183 V C 1.886 177.915 176.094 -0.107 0.000 1.065 183 V CA 3.239 65.462 62.300 -0.129 0.000 1.083 183 V CB -0.158 31.547 31.823 -0.198 0.000 0.692 183 V HN -0.009 7.948 8.190 -0.130 0.155 0.468 184 V N 1.942 121.801 119.914 -0.091 0.000 2.323 184 V HA -0.552 3.527 4.120 -0.070 0.000 0.244 184 V C 1.755 177.824 176.094 -0.042 0.000 1.041 184 V CA 4.926 67.188 62.300 -0.063 0.000 1.025 184 V CB -0.141 31.654 31.823 -0.047 0.000 0.656 184 V HN -0.016 7.953 8.190 -0.091 0.167 0.451 185 D N -0.877 119.503 120.400 -0.033 0.000 2.144 185 D HA -0.311 4.321 4.640 -0.013 0.000 0.199 185 D C 2.123 178.405 176.300 -0.030 0.000 0.984 185 D CA 4.104 58.091 54.000 -0.022 0.000 0.834 185 D CB -0.302 40.489 40.800 -0.014 0.000 0.955 185 D HN -0.595 7.754 8.370 -0.035 0.000 0.465 186 E N 0.399 120.573 120.200 -0.044 0.000 2.072 186 E HA -0.242 4.084 4.350 -0.039 0.000 0.190 186 E C 2.172 178.741 176.600 -0.051 0.000 0.982 186 E CA 2.812 59.183 56.400 -0.047 0.000 0.803 186 E CB 0.029 29.695 29.700 -0.057 0.000 0.755 186 E HN -0.645 7.684 8.360 -0.051 0.000 0.453 187 I N -0.070 120.462 120.570 -0.062 0.000 2.208 187 I HA -0.563 3.563 4.170 -0.073 0.000 0.245 187 I C 2.129 178.216 176.117 -0.051 0.000 1.097 187 I CA 3.955 65.214 61.300 -0.068 0.000 1.363 187 I CB -0.005 37.944 38.000 -0.084 0.000 1.051 187 I HN 0.040 8.101 8.210 -0.068 0.108 0.413 188 D N -1.346 119.032 120.400 -0.037 0.000 2.117 188 D HA -0.272 4.356 4.640 -0.021 0.000 0.198 188 D C 2.220 178.509 176.300 -0.019 0.000 0.982 188 D CA 3.190 57.177 54.000 -0.022 0.000 0.828 188 D CB -0.078 40.716 40.800 -0.010 0.000 0.967 188 D HN -0.452 7.896 8.370 -0.037 0.000 0.464 189 S N -0.108 115.579 115.700 -0.022 0.000 2.355 189 S HA -0.285 4.177 4.470 -0.014 0.000 0.222 189 S C 2.396 176.982 174.600 -0.023 0.000 1.031 189 S CA 2.843 61.032 58.200 -0.020 0.000 0.993 189 S CB 0.002 63.189 63.200 -0.021 0.000 0.859 189 S HN -0.634 7.661 8.310 -0.025 0.000 0.453 190 I N 0.198 120.749 120.570 -0.031 0.000 2.530 190 I HA -0.336 3.817 4.170 -0.029 0.000 0.257 190 I C 0.536 176.634 176.117 -0.031 0.000 1.179 190 I CA 1.887 63.166 61.300 -0.034 0.000 1.440 190 I CB -1.541 36.433 38.000 -0.044 0.000 1.087 190 I HN 0.540 8.618 8.210 -0.035 0.111 0.440 191 T N -3.835 110.701 114.554 -0.030 0.000 11.666 191 T HA -0.437 4.012 4.350 -0.019 -0.111 0.399 191 T C 0.466 175.149 174.700 -0.028 0.000 1.591 191 T CA 3.919 66.006 62.100 -0.023 0.000 2.578 191 T CB -1.938 66.922 68.868 -0.014 0.000 2.705 191 T HN 0.073 8.150 8.240 -0.031 0.144 0.852 192 T N 3.798 118.331 114.554 -0.035 0.000 3.060 192 T HA 0.040 4.376 4.350 -0.024 0.000 0.249 192 T C -0.513 174.154 174.700 -0.056 0.000 1.079 192 T CA 1.826 63.906 62.100 -0.034 0.000 1.013 192 T CB 0.628 69.480 68.868 -0.028 0.000 0.975 192 T HN -0.128 7.948 8.240 -0.035 0.143 0.518 193 L N 1.312 122.487 121.223 -0.081 0.000 2.466 193 L HA 0.189 4.444 4.340 -0.140 0.000 0.257 193 L C -2.030 174.742 176.870 -0.163 0.000 1.189 193 L CA -1.696 53.063 54.840 -0.133 0.000 0.813 193 L CB -0.434 41.540 42.059 -0.142 0.000 1.118 193 L HN -0.580 7.554 8.230 -0.072 0.053 0.471 194 P HA -0.145 4.165 4.420 -0.183 0.000 0.267 194 P C -1.202 175.977 177.300 -0.201 0.000 1.200 194 P CA -0.204 62.686 63.100 -0.349 0.000 0.772 194 P CB 0.837 31.913 31.700 -1.040 0.000 0.855 195 D N 0.825 121.188 120.400 -0.061 0.000 2.372 195 D HA -0.120 4.503 4.640 -0.029 0.000 0.243 195 D C -0.150 176.174 176.300 0.041 0.000 1.121 195 D CA 0.412 54.410 54.000 -0.003 0.000 0.898 195 D CB 1.020 41.843 40.800 0.039 0.000 1.202 195 D HN 0.010 8.377 8.370 -0.005 0.000 0.428 196 L N 4.365 125.610 121.223 0.036 0.000 2.356 196 L HA 0.232 4.651 4.340 0.131 0.000 0.277 196 L C -0.500 176.409 176.870 0.065 0.000 0.996 196 L CA -0.577 54.301 54.840 0.064 0.000 0.822 196 L CB 3.115 45.179 42.059 0.008 0.000 1.256 196 L HN 0.322 8.561 8.230 0.015 0.000 0.413 197 T N 8.955 123.559 114.554 0.084 0.000 2.727 197 T HA 0.412 4.790 4.350 0.047 0.000 0.298 197 T C -2.177 172.532 174.700 0.014 0.000 0.942 197 T CA -1.847 60.279 62.100 0.044 0.000 0.997 197 T CB 0.581 69.466 68.868 0.028 0.000 0.917 197 T HN 0.000 8.317 8.240 0.128 0.000 0.487 198 P HA 0.147 4.563 4.420 -0.007 0.000 0.282 198 P C -2.390 174.910 177.300 -0.001 0.000 1.274 198 P CA -0.454 62.643 63.100 -0.004 0.000 0.770 198 P CB 0.514 32.202 31.700 -0.020 0.000 0.867 199 L N 5.840 127.045 121.223 -0.029 0.000 2.319 199 L HA 0.406 4.718 4.340 -0.047 0.000 0.281 199 L C -2.271 174.610 176.870 0.018 0.000 1.005 199 L CA -0.989 53.806 54.840 -0.076 0.000 0.828 199 L CB 3.398 45.296 42.059 -0.268 0.000 1.227 199 L HN 0.713 8.926 8.230 -0.029 0.000 0.415 200 F N 9.081 128.987 119.950 -0.075 0.000 2.415 200 F HA 0.744 5.412 4.527 -0.018 -0.151 0.348 200 F C -2.653 173.063 175.800 -0.139 0.000 1.119 200 F CA -3.527 54.447 58.000 -0.043 0.000 1.069 200 F CB 2.389 41.434 39.000 0.075 0.000 1.124 200 F HN 0.117 8.492 8.300 0.125 0.000 0.472 201 I N 7.713 127.975 120.570 -0.513 0.000 2.377 201 I HA 0.461 4.405 4.170 -0.676 -0.180 0.293 201 I C -1.259 174.508 176.117 -0.583 0.000 0.987 201 I CA -2.257 58.656 61.300 -0.645 0.000 1.185 201 I CB 2.646 40.276 38.000 -0.616 0.000 1.341 201 I HN 0.914 8.981 8.210 -0.238 0.000 0.455 202 S N 6.087 121.442 115.700 -0.575 0.000 2.411 202 S HA 0.201 4.787 4.470 -0.025 -0.131 0.304 202 S C 0.189 174.756 174.600 -0.056 0.000 1.098 202 S CA -0.756 57.304 58.200 -0.232 0.000 1.068 202 S CB 0.167 63.222 63.200 -0.243 0.000 1.032 202 S HN 0.226 8.180 8.310 -0.592 0.000 0.511 203 I N 5.384 125.930 120.570 -0.040 0.000 2.700 203 I HA -0.245 3.879 4.170 -0.076 0.000 0.261 203 I C -1.875 174.156 176.117 -0.144 0.000 1.219 203 I CA 1.439 62.644 61.300 -0.159 0.000 1.463 203 I CB 0.487 38.258 38.000 -0.381 0.000 1.092 203 I HN 0.511 8.721 8.210 0.001 0.000 0.452 204 D N -3.283 117.104 120.400 -0.021 0.000 2.419 204 D HA 0.263 4.952 4.640 0.082 0.000 0.219 204 D C -2.389 174.063 176.300 0.252 0.000 1.349 204 D CA -1.440 52.620 54.000 0.101 0.000 0.964 204 D CB 2.236 43.077 40.800 0.069 0.000 1.463 204 D HN -0.468 7.880 8.370 0.079 0.070 0.573 205 P HA 0.151 4.670 4.420 0.166 0.000 0.226 205 P C -0.967 176.434 177.300 0.168 0.000 1.783 205 P CA -0.249 62.941 63.100 0.151 0.000 0.980 205 P CB -1.009 30.740 31.700 0.082 0.000 1.967 206 E N 0.965 121.318 120.200 0.256 0.000 2.187 206 E HA -0.347 4.116 4.350 0.188 0.000 0.199 206 E C 0.340 177.016 176.600 0.128 0.000 1.004 206 E CA 2.369 58.903 56.400 0.223 0.000 0.813 206 E CB 0.325 30.239 29.700 0.356 0.000 0.736 206 E HN 0.041 8.545 8.360 0.374 0.080 0.468 207 R N -4.744 115.821 120.500 0.108 0.000 2.436 207 R HA 0.019 4.388 4.340 0.048 0.000 0.209 207 R C -1.883 174.439 176.300 0.037 0.000 0.593 207 R CA -0.012 56.121 56.100 0.056 0.000 0.818 207 R CB 0.462 30.784 30.300 0.037 0.000 1.400 207 R HN -0.247 8.058 8.270 0.136 0.047 0.523 208 D N -0.898 119.535 120.400 0.053 0.000 2.382 208 D HA 0.009 4.655 4.640 0.009 0.000 0.245 208 D C -1.404 174.909 176.300 0.023 0.000 1.120 208 D CA 1.011 55.030 54.000 0.032 0.000 0.890 208 D CB 1.016 41.846 40.800 0.050 0.000 1.201 208 D HN -0.168 8.144 8.370 0.080 0.106 0.433 209 T N 4.162 118.726 114.554 0.016 0.000 3.032 209 T HA 0.173 4.540 4.350 0.029 0.000 0.312 209 T C -0.071 174.655 174.700 0.044 0.000 1.078 209 T CA -0.561 61.555 62.100 0.027 0.000 1.028 209 T CB 2.982 71.862 68.868 0.020 0.000 1.091 209 T HN -0.098 8.146 8.240 0.007 0.000 0.457 210 K N 5.546 125.982 120.400 0.059 0.000 2.152 210 K HA -0.409 3.984 4.320 0.122 0.000 0.206 210 K C 1.437 178.111 176.600 0.122 0.000 1.048 210 K CA 4.273 60.621 56.287 0.101 0.000 0.933 210 K CB -0.293 32.261 32.500 0.089 0.000 0.721 210 K HN 0.612 8.892 8.250 0.049 0.000 0.447 211 E N -2.824 117.428 120.200 0.086 0.000 2.158 211 E HA -0.198 4.212 4.350 0.100 0.000 0.191 211 E C 2.030 178.680 176.600 0.083 0.000 0.982 211 E CA 2.821 59.271 56.400 0.082 0.000 0.823 211 E CB -0.972 28.760 29.700 0.054 0.000 0.766 211 E HN 0.421 8.812 8.360 0.065 0.008 0.468 212 A N 0.694 123.554 122.820 0.066 0.000 1.898 212 A HA -0.174 4.184 4.320 0.063 0.000 0.216 212 A C 2.037 179.683 177.584 0.102 0.000 1.181 212 A CA 2.915 54.990 52.037 0.063 0.000 0.620 212 A CB -0.799 18.215 19.000 0.023 0.000 0.819 212 A HN -0.679 7.412 8.150 0.055 0.092 0.442 213 I N -1.503 119.122 120.570 0.093 0.000 2.208 213 I HA -0.511 3.726 4.170 0.111 0.000 0.245 213 I C 1.935 178.157 176.117 0.176 0.000 1.097 213 I CA 2.757 64.129 61.300 0.120 0.000 1.363 213 I CB -1.413 36.632 38.000 0.075 0.000 1.051 213 I HN 0.378 8.631 8.210 0.071 0.000 0.413 214 A N -0.021 122.921 122.820 0.203 0.000 1.940 214 A HA -0.334 4.191 4.320 0.342 0.000 0.219 214 A C 2.290 179.984 177.584 0.183 0.000 1.176 214 A CA 3.162 55.354 52.037 0.259 0.000 0.631 214 A CB -0.521 18.632 19.000 0.255 0.000 0.814 214 A HN 0.525 8.673 8.150 0.194 0.118 0.446 215 N N -1.285 117.504 118.700 0.148 0.000 2.106 215 N HA -0.291 4.495 4.740 0.076 0.000 0.188 215 N C 1.690 177.284 175.510 0.140 0.000 1.029 215 N CA 3.373 56.489 53.050 0.109 0.000 0.848 215 N CB 0.152 38.686 38.487 0.078 0.000 1.007 215 N HN -0.600 7.866 8.380 0.143 0.000 0.423 216 Y N 1.258 121.585 120.300 0.046 0.000 2.256 216 Y HA -0.377 4.199 4.550 0.043 0.000 0.288 216 Y C 1.370 177.355 175.900 0.142 0.000 1.155 216 Y CA 3.352 61.495 58.100 0.071 0.000 1.203 216 Y CB 0.124 38.630 38.460 0.076 0.000 0.980 216 Y HN -0.161 8.302 8.280 0.306 0.000 0.530 217 V N -2.574 117.546 119.914 0.344 0.000 2.379 217 V HA -0.543 3.782 4.120 0.340 0.000 0.245 217 V C 1.949 178.147 176.094 0.174 0.000 1.044 217 V CA 3.523 65.976 62.300 0.256 0.000 1.036 217 V CB -0.007 31.877 31.823 0.101 0.000 0.664 217 V HN 0.338 8.602 8.190 0.317 0.116 0.453 218 K N -0.068 120.392 120.400 0.100 0.000 2.218 218 K HA -0.389 3.965 4.320 0.058 0.000 0.205 218 K C 1.822 178.371 176.600 -0.085 0.000 1.046 218 K CA 2.803 59.107 56.287 0.029 0.000 0.933 218 K CB -0.156 32.359 32.500 0.025 0.000 0.728 218 K HN -0.246 7.898 8.250 0.124 0.180 0.454 219 E N -3.784 116.270 120.200 -0.244 0.000 2.358 219 E HA -0.138 3.983 4.350 -0.382 0.000 0.195 219 E C 0.733 176.870 176.600 -0.771 0.000 1.010 219 E CA 2.025 58.081 56.400 -0.573 0.000 0.856 219 E CB 0.071 29.282 29.700 -0.815 0.000 0.795 219 E HN -0.582 7.642 8.360 -0.178 0.029 0.504 220 F N -2.565 117.340 119.950 -0.075 0.000 2.495 220 F HA 0.302 4.780 4.527 -0.082 0.000 0.271 220 F C 0.064 175.839 175.800 -0.042 0.000 0.889 220 F CA 0.482 58.437 58.000 -0.076 0.000 1.129 220 F CB 1.960 40.897 39.000 -0.105 0.000 1.169 220 F HN -0.687 7.536 8.300 -0.071 0.034 0.781 221 S N -3.023 112.789 115.700 0.187 0.000 2.578 221 S HA 0.315 4.830 4.470 0.075 0.000 0.285 221 S C -2.126 172.543 174.600 0.114 0.000 1.126 221 S CA -1.616 56.649 58.200 0.109 0.000 0.878 221 S CB 1.821 65.071 63.200 0.084 0.000 1.091 221 S HN -0.642 7.819 8.310 0.251 0.000 0.450 222 P HA 0.096 4.602 4.420 0.144 0.000 0.233 222 P C -0.370 177.003 177.300 0.121 0.000 1.167 222 P CA 0.864 64.033 63.100 0.115 0.000 0.770 222 P CB 0.146 31.900 31.700 0.090 0.000 0.837 223 K N -3.029 117.427 120.400 0.094 0.000 2.439 223 K HA -0.116 4.263 4.320 0.098 0.000 0.197 223 K C -0.246 176.412 176.600 0.096 0.000 1.041 223 K CA 0.566 56.906 56.287 0.088 0.000 0.970 223 K CB -0.045 32.490 32.500 0.058 0.000 0.773 223 K HN -0.646 7.605 8.250 0.079 0.047 0.479 224 L N 2.369 123.656 121.223 0.106 0.000 2.536 224 L HA -0.065 4.526 4.340 0.085 -0.200 0.282 224 L C -0.754 176.191 176.870 0.125 0.000 1.147 224 L CA -0.282 54.623 54.840 0.109 0.000 0.936 224 L CB -0.371 41.757 42.059 0.115 0.000 1.279 224 L HN -0.676 7.571 8.230 0.115 0.052 0.461 225 V N 7.851 127.843 119.914 0.129 0.000 2.488 225 V HA 0.033 4.336 4.120 0.305 0.000 0.277 225 V C -0.796 175.324 176.094 0.043 0.000 1.046 225 V CA 0.142 62.541 62.300 0.166 0.000 0.986 225 V CB 0.633 32.577 31.823 0.202 0.000 0.989 225 V HN -0.302 7.949 8.190 0.101 0.000 0.475 226 G N 6.459 115.160 108.800 -0.164 0.000 2.377 226 G HA2 0.522 4.428 3.960 -0.089 0.000 0.316 226 G HA3 0.522 4.345 3.960 -0.229 0.000 0.316 226 G C -1.991 172.802 174.900 -0.179 0.000 1.115 226 G CA -1.082 43.911 45.100 -0.178 0.000 0.952 226 G HN 0.207 8.176 8.290 -0.536 0.000 0.441 227 L N 6.272 127.281 121.223 -0.357 0.000 2.287 227 L HA 0.620 5.064 4.340 -0.062 -0.141 0.287 227 L C -1.049 175.630 176.870 -0.317 0.000 1.022 227 L CA -1.069 53.639 54.840 -0.220 0.000 0.814 227 L CB 0.554 42.527 42.059 -0.142 0.000 1.217 227 L HN 0.721 8.603 8.230 -0.580 0.000 0.420 228 T N 2.768 117.230 114.554 -0.153 0.000 2.633 228 T HA 0.270 4.533 4.350 -0.145 0.000 0.262 228 T C -1.390 173.293 174.700 -0.028 0.000 0.920 228 T CA -2.377 59.659 62.100 -0.106 0.000 1.062 228 T CB 2.342 71.162 68.868 -0.080 0.000 1.390 228 T HN 0.366 8.567 8.240 -0.066 0.000 0.549 229 G N -0.300 108.501 108.800 0.001 0.000 2.534 229 G HA2 -0.028 3.951 3.960 0.033 0.000 0.142 229 G HA3 -0.028 4.056 3.960 0.036 -0.102 0.142 229 G C -1.934 172.986 174.900 0.034 0.000 1.178 229 G CA 0.673 45.789 45.100 0.028 0.000 1.037 229 G HN -0.133 8.157 8.290 -0.001 0.000 0.474 230 T N 0.454 115.033 114.554 0.042 0.000 2.922 230 T HA 0.290 4.665 4.350 0.043 0.000 0.285 230 T C 1.312 176.042 174.700 0.049 0.000 1.005 230 T CA -2.010 60.116 62.100 0.044 0.000 1.061 230 T CB 3.204 72.098 68.868 0.043 0.000 1.007 230 T HN -0.110 8.431 8.240 0.048 -0.272 0.502 231 R N 4.312 124.844 120.500 0.054 0.000 2.127 231 R HA -0.384 3.995 4.340 0.065 0.000 0.238 231 R C 1.830 178.167 176.300 0.061 0.000 1.134 231 R CA 4.406 60.544 56.100 0.063 0.000 0.975 231 R CB -0.135 30.206 30.300 0.070 0.000 0.865 231 R HN 0.604 8.905 8.270 0.052 0.000 0.447 232 E N -1.953 118.279 120.200 0.055 0.000 2.152 232 E HA -0.226 4.155 4.350 0.053 0.000 0.192 232 E C 2.672 179.308 176.600 0.060 0.000 0.983 232 E CA 3.169 59.601 56.400 0.053 0.000 0.818 232 E CB -0.941 28.786 29.700 0.044 0.000 0.758 232 E HN 0.149 8.527 8.360 0.051 0.013 0.467 233 E N 0.531 120.769 120.200 0.064 0.000 2.072 233 E HA -0.326 4.080 4.350 0.093 0.000 0.190 233 E C 2.128 178.766 176.600 0.064 0.000 0.982 233 E CA 3.105 59.552 56.400 0.078 0.000 0.803 233 E CB 0.070 29.822 29.700 0.086 0.000 0.755 233 E HN -0.655 7.648 8.360 0.059 0.092 0.453 234 V N 0.549 120.495 119.914 0.054 0.000 2.427 234 V HA -0.440 3.709 4.120 0.048 0.000 0.248 234 V C 1.851 177.996 176.094 0.085 0.000 1.051 234 V CA 4.372 66.706 62.300 0.056 0.000 1.048 234 V CB -0.944 30.902 31.823 0.039 0.000 0.666 234 V HN 0.254 8.475 8.190 0.052 0.000 0.456 235 D N 0.381 120.831 120.400 0.083 0.000 2.084 235 D HA -0.328 4.384 4.640 0.120 0.000 0.194 235 D C 2.376 178.722 176.300 0.077 0.000 0.990 235 D CA 4.372 58.426 54.000 0.091 0.000 0.826 235 D CB 0.078 40.922 40.800 0.073 0.000 0.971 235 D HN 0.269 8.570 8.370 0.074 0.113 0.453 236 Q N 0.288 120.128 119.800 0.067 0.000 2.014 236 Q HA -0.283 4.084 4.340 0.045 0.000 0.207 236 Q C 2.348 178.377 176.000 0.049 0.000 0.993 236 Q CA 2.861 58.700 55.803 0.059 0.000 0.850 236 Q CB -0.333 28.453 28.738 0.080 0.000 0.916 236 Q HN -0.089 8.104 8.270 0.068 0.117 0.417 237 V N -0.209 119.739 119.914 0.057 0.000 2.358 237 V HA -0.464 3.619 4.120 -0.061 0.000 0.246 237 V C 2.065 178.330 176.094 0.284 0.000 1.047 237 V CA 3.906 66.249 62.300 0.072 0.000 1.035 237 V CB -0.213 31.604 31.823 -0.010 0.000 0.658 237 V HN 0.377 8.493 8.190 0.058 0.108 0.452 238 A N -0.756 122.204 122.820 0.233 0.000 1.972 238 A HA -0.302 3.860 4.320 -0.263 0.000 0.219 238 A C 1.668 179.260 177.584 0.013 0.000 1.169 238 A CA 3.330 55.361 52.037 -0.009 0.000 0.635 238 A CB -0.677 18.256 19.000 -0.111 0.000 0.810 238 A HN 0.205 8.462 8.150 0.178 0.000 0.446 239 R N -3.750 116.781 120.500 0.052 0.000 2.173 239 R HA -0.079 4.275 4.340 0.023 0.000 0.208 239 R C 1.533 177.827 176.300 -0.011 0.000 1.035 239 R CA 2.334 58.449 56.100 0.024 0.000 1.004 239 R CB 0.343 30.658 30.300 0.025 0.000 0.917 239 R HN -0.180 8.116 8.270 0.068 0.015 0.462 240 A N -1.961 120.834 122.820 -0.042 0.000 1.975 240 A HA -0.025 4.242 4.320 -0.089 0.000 0.215 240 A C 1.489 178.942 177.584 -0.219 0.000 1.170 240 A CA 2.031 53.987 52.037 -0.135 0.000 0.656 240 A CB 0.661 19.556 19.000 -0.175 0.000 0.821 240 A HN 0.283 8.315 8.150 -0.020 0.106 0.449 241 Y N -2.292 118.049 120.300 0.070 0.000 2.544 241 Y HA -0.140 4.380 4.550 -0.051 0.000 0.286 241 Y C -0.229 175.582 175.900 -0.148 0.000 1.141 241 Y CA 0.199 58.288 58.100 -0.018 0.000 1.299 241 Y CB -0.029 38.504 38.460 0.122 0.000 1.030 241 Y HN -0.556 7.713 8.280 -0.020 0.000 0.543 242 R N -1.915 118.598 120.500 0.022 0.000 3.267 242 R HA -0.351 4.105 4.340 -0.005 -0.118 0.254 242 R C -0.994 175.296 176.300 -0.016 0.000 0.993 242 R CA 0.371 56.457 56.100 -0.023 0.000 0.670 242 R CB -1.942 28.324 30.300 -0.056 0.000 1.125 242 R HN -0.043 8.168 8.270 0.038 0.082 0.434 243 V N -3.983 115.904 119.914 -0.045 0.000 2.521 243 V HA 0.006 4.160 4.120 0.057 0.000 0.286 243 V C -0.202 175.971 176.094 0.132 0.000 1.034 243 V CA -0.377 61.908 62.300 -0.024 0.000 1.045 243 V CB -0.495 31.143 31.823 -0.310 0.000 0.974 243 V HN -0.016 8.113 8.190 -0.102 0.000 0.480 244 Y N 11.714 132.012 120.300 -0.003 0.000 2.830 244 Y HA 0.002 4.517 4.550 -0.058 0.000 0.371 244 Y C -1.699 174.197 175.900 -0.005 0.000 1.246 244 Y CA -2.288 55.796 58.100 -0.027 0.000 1.890 244 Y CB -1.997 36.436 38.460 -0.046 0.000 1.995 244 Y HN 0.155 8.560 8.280 0.209 0.000 0.430 245 Y N 0.020 120.184 120.300 -0.226 0.000 2.300 245 Y HA 0.218 4.733 4.550 -0.283 -0.135 0.328 245 Y C -0.118 175.595 175.900 -0.312 0.000 1.270 245 Y CA -2.249 55.684 58.100 -0.278 0.000 1.352 245 Y CB 1.628 39.942 38.460 -0.243 0.000 1.286 245 Y HN -0.666 7.728 8.280 0.289 0.059 0.536 246 S N 1.462 117.041 115.700 -0.202 0.000 2.475 246 S HA 0.429 4.678 4.470 -0.368 0.000 0.249 246 S C -2.136 172.365 174.600 -0.164 0.000 1.298 246 S CA -3.569 54.473 58.200 -0.263 0.000 1.125 246 S CB 0.119 63.185 63.200 -0.222 0.000 1.054 246 S HN 0.368 8.983 8.310 -0.050 -0.335 0.484 247 P HA 0.126 4.471 4.420 -0.125 0.000 0.273 247 P C -0.591 176.651 177.300 -0.096 0.000 1.319 247 P CA -0.865 62.150 63.100 -0.141 0.000 0.885 247 P CB -0.692 30.928 31.700 -0.134 0.000 1.015 248 G N 4.146 112.894 108.800 -0.085 0.000 2.358 248 G HA2 0.118 4.073 3.960 -0.009 0.000 0.273 248 G HA3 0.118 4.193 3.960 -0.012 -0.122 0.273 248 G C -1.766 173.200 174.900 0.110 0.000 1.215 248 G CA -2.196 42.899 45.100 -0.009 0.000 0.910 248 G HN -0.361 7.841 8.290 -0.124 0.013 0.467 249 P HA 0.261 4.919 4.420 0.397 0.000 0.282 249 P C -0.338 177.076 177.300 0.190 0.000 1.287 249 P CA -1.257 61.977 63.100 0.223 0.000 0.792 249 P CB 1.701 33.467 31.700 0.111 0.000 1.163 250 K N -0.484 119.975 120.400 0.099 0.000 3.165 250 K HA 0.077 4.617 4.320 0.084 -0.169 0.259 250 K C -0.442 176.173 176.600 0.025 0.000 1.282 250 K CA -0.121 56.187 56.287 0.036 0.000 1.259 250 K CB -1.109 31.339 32.500 -0.087 0.000 1.546 250 K HN 0.144 8.424 8.250 0.051 0.000 0.384 251 D N 0.046 120.470 120.400 0.040 0.000 2.328 251 D HA 0.091 4.741 4.640 0.018 0.000 0.221 251 D C -0.556 175.758 176.300 0.024 0.000 1.072 251 D CA 1.453 55.469 54.000 0.027 0.000 0.850 251 D CB 0.521 41.337 40.800 0.028 0.000 0.922 251 D HN -0.218 8.103 8.370 0.060 0.085 0.516 252 E N -0.484 119.733 120.200 0.028 0.000 3.240 252 E HA 0.135 4.497 4.350 0.020 0.000 0.103 252 E C -0.932 175.685 176.600 0.028 0.000 1.246 252 E CA -0.355 56.061 56.400 0.026 0.000 0.790 252 E CB 1.248 30.964 29.700 0.026 0.000 2.027 252 E HN -0.711 7.587 8.360 0.034 0.082 0.511 253 D N 0.310 120.729 120.400 0.032 0.000 2.767 253 D HA 0.015 4.671 4.640 0.027 0.000 0.231 253 D C 0.014 176.339 176.300 0.043 0.000 1.105 253 D CA 0.635 54.655 54.000 0.032 0.000 1.024 253 D CB -1.530 39.288 40.800 0.030 0.000 1.123 253 D HN 0.213 8.602 8.370 0.031 0.000 0.470 254 E N -0.449 119.776 120.200 0.042 0.000 3.799 254 E HA -0.439 3.931 4.350 0.033 0.000 0.320 254 E C -1.820 174.830 176.600 0.082 0.000 0.760 254 E CA 1.393 57.823 56.400 0.049 0.000 1.153 254 E CB -1.143 28.584 29.700 0.045 0.000 1.589 254 E HN 0.046 8.345 8.360 0.033 0.081 0.448 255 D N -2.347 118.109 120.400 0.093 0.000 2.378 255 D HA -0.169 4.555 4.640 0.139 0.000 0.238 255 D C -1.219 175.206 176.300 0.207 0.000 1.180 255 D CA 0.794 54.872 54.000 0.131 0.000 0.895 255 D CB 0.782 41.645 40.800 0.104 0.000 1.192 255 D HN -0.786 7.528 8.370 0.075 0.102 0.438 256 Y N 2.679 123.001 120.300 0.037 0.000 2.569 256 Y HA 0.156 4.727 4.550 0.036 0.000 0.310 256 Y C -0.753 175.183 175.900 0.060 0.000 1.021 256 Y CA -2.338 55.786 58.100 0.039 0.000 1.152 256 Y CB 0.366 38.844 38.460 0.029 0.000 1.140 256 Y HN 0.279 8.687 8.280 0.213 0.000 0.621 257 I N 4.068 124.685 120.570 0.079 0.000 2.908 257 I HA -0.149 4.038 4.170 0.029 0.000 0.291 257 I C -1.654 174.408 176.117 -0.092 0.000 0.976 257 I CA 0.338 61.642 61.300 0.006 0.000 2.557 257 I CB -1.447 36.570 38.000 0.029 0.000 1.609 257 I HN 0.141 8.692 8.210 0.128 -0.264 1.132 258 V N 6.897 126.652 119.914 -0.265 0.000 2.409 258 V HA -0.269 3.938 4.120 -0.217 -0.217 0.270 258 V C -0.372 175.679 176.094 -0.073 0.000 1.019 258 V CA 0.014 62.135 62.300 -0.298 0.000 1.066 258 V CB -1.346 30.050 31.823 -0.712 0.000 1.021 258 V HN 0.434 8.307 8.190 -0.369 0.095 0.476 259 D N 8.260 128.632 120.400 -0.046 0.000 2.472 259 D HA -0.197 4.370 4.640 -0.123 0.000 0.248 259 D C -1.220 175.106 176.300 0.043 0.000 1.174 259 D CA 0.640 54.613 54.000 -0.044 0.000 0.883 259 D CB 0.689 41.451 40.800 -0.063 0.000 1.149 259 D HN 0.133 8.465 8.370 -0.064 0.000 0.488 260 H N 3.180 122.183 119.070 -0.112 0.000 2.690 260 H HA 0.252 4.633 4.556 -0.291 0.000 0.280 260 H C -0.657 174.635 175.328 -0.060 0.000 1.138 260 H CA -2.615 53.331 56.048 -0.169 0.000 1.241 260 H CB -0.744 28.912 29.762 -0.176 0.000 1.394 260 H HN -0.017 8.024 8.280 -0.398 0.000 0.489 261 T N 3.510 118.051 114.554 -0.022 0.000 2.871 261 T HA -0.193 4.280 4.350 -0.022 -0.136 0.296 261 T C 1.106 175.863 174.700 0.094 0.000 0.998 261 T CA 1.608 63.712 62.100 0.006 0.000 1.162 261 T CB 0.276 69.148 68.868 0.006 0.000 0.947 261 T HN 0.146 8.361 8.240 -0.041 0.000 0.536 262 I N 4.292 124.930 120.570 0.113 0.000 2.553 262 I HA -0.051 4.394 4.170 0.459 0.000 0.295 262 I C -2.148 174.097 176.117 0.214 0.000 1.128 262 I CA 0.243 61.681 61.300 0.229 0.000 2.128 262 I CB -2.591 35.481 38.000 0.120 0.000 1.543 262 I HN 0.540 8.777 8.210 0.045 0.000 0.970 263 I N 3.355 124.090 120.570 0.276 0.000 2.569 263 I HA 0.590 5.008 4.170 0.098 -0.190 0.290 263 I C -1.816 174.442 176.117 0.235 0.000 1.088 263 I CA -1.590 59.787 61.300 0.129 0.000 1.047 263 I CB 4.321 42.282 38.000 -0.064 0.000 1.237 263 I HN -0.011 8.346 8.210 0.344 0.060 0.421 264 M N 6.529 126.213 119.600 0.139 0.000 2.085 264 M HA 0.560 5.410 4.480 0.312 -0.183 0.309 264 M C -1.857 174.502 176.300 0.098 0.000 0.947 264 M CA -1.361 54.069 55.300 0.217 0.000 0.918 264 M CB 3.296 36.042 32.600 0.243 0.000 1.504 264 M HN 0.655 8.881 8.290 0.080 0.112 0.420 265 Y N 5.315 125.742 120.300 0.212 0.000 2.319 265 Y HA 0.082 4.771 4.550 0.232 0.000 0.328 265 Y C -1.406 174.649 175.900 0.259 0.000 1.133 265 Y CA 0.079 58.304 58.100 0.210 0.000 1.265 265 Y CB 1.160 39.692 38.460 0.120 0.000 1.218 265 Y HN 0.723 9.195 8.280 0.319 0.000 0.508 266 L N 3.753 125.249 121.223 0.453 0.000 2.275 266 L HA 0.599 5.316 4.340 0.362 -0.160 0.288 266 L C -1.728 175.344 176.870 0.337 0.000 1.046 266 L CA -0.918 54.158 54.840 0.393 0.000 0.805 266 L CB 1.865 44.169 42.059 0.409 0.000 1.193 266 L HN 0.386 8.782 8.230 0.439 0.098 0.426 267 I N 6.026 126.715 120.570 0.198 0.000 2.412 267 I HA 0.713 4.978 4.170 -0.168 -0.196 0.296 267 I C -0.210 175.866 176.117 -0.068 0.000 0.987 267 I CA -2.300 58.987 61.300 -0.022 0.000 1.180 267 I CB 2.450 40.424 38.000 -0.043 0.000 1.340 267 I HN 0.829 9.170 8.210 0.218 0.000 0.455 268 G N 3.003 111.629 108.800 -0.289 0.000 2.502 268 G HA2 0.442 3.674 3.960 -1.213 0.000 0.305 268 G HA3 0.442 3.954 3.960 -0.746 0.000 0.305 268 G C -0.913 173.585 174.900 -0.671 0.000 1.190 268 G CA -2.243 42.405 45.100 -0.754 0.000 0.933 268 G HN 0.010 8.128 8.290 -0.287 0.000 0.503 269 P HA -0.145 4.204 4.420 -0.371 -0.151 0.220 269 P C 0.032 177.094 177.300 -0.397 0.000 1.148 269 P CA 1.388 64.160 63.100 -0.547 0.000 0.803 269 P CB 0.389 31.753 31.700 -0.559 0.000 0.782 270 D N -3.902 116.236 120.400 -0.435 0.000 2.371 270 D HA -0.139 4.335 4.640 -0.278 0.000 0.221 270 D C 0.651 176.835 176.300 -0.195 0.000 0.986 270 D CA 0.247 54.074 54.000 -0.288 0.000 0.899 270 D CB 0.185 40.854 40.800 -0.218 0.000 0.902 270 D HN 0.044 8.037 8.370 -0.583 0.027 0.530 271 G N -1.087 107.577 108.800 -0.227 0.000 2.083 271 G HA2 -0.136 3.721 3.960 -0.173 0.000 0.199 271 G HA3 -0.136 3.730 3.960 -0.158 0.000 0.199 271 G C -0.942 173.777 174.900 -0.302 0.000 2.367 271 G CA -0.327 44.653 45.100 -0.200 0.000 1.555 271 G HN -0.455 7.493 8.290 -0.284 0.172 0.490 272 E N 1.281 121.282 120.200 -0.333 0.000 3.158 272 E HA 0.265 3.956 4.350 -1.097 0.000 0.260 272 E C -1.400 174.842 176.600 -0.598 0.000 0.630 272 E CA -1.223 54.788 56.400 -0.647 0.000 1.795 272 E CB 1.833 31.348 29.700 -0.309 0.000 1.938 272 E HN -0.019 8.214 8.360 -0.210 0.000 0.442 273 F N -1.864 118.120 119.950 0.056 0.000 2.402 273 F HA 0.530 5.338 4.527 0.093 -0.226 0.355 273 F C 0.461 176.295 175.800 0.057 0.000 1.123 273 F CA -0.794 57.258 58.000 0.086 0.000 1.021 273 F CB 0.981 40.063 39.000 0.136 0.000 1.160 273 F HN 0.148 8.488 8.300 0.067 0.000 0.451 274 L N 2.249 123.537 121.223 0.108 0.000 2.554 274 L HA 0.287 4.651 4.340 0.039 0.000 0.225 274 L C -0.468 176.381 176.870 -0.035 0.000 1.104 274 L CA -0.089 54.713 54.840 -0.064 0.000 0.866 274 L CB -0.213 41.605 42.059 -0.402 0.000 1.047 274 L HN 0.404 8.690 8.230 0.093 0.000 0.468 275 D N -3.904 116.543 120.400 0.079 0.000 2.671 275 D HA 0.115 4.719 4.640 -0.060 0.000 0.273 275 D C -2.626 173.676 176.300 0.003 0.000 1.264 275 D CA -0.699 53.271 54.000 -0.050 0.000 0.788 275 D CB 3.521 44.226 40.800 -0.157 0.000 1.324 275 D HN -0.927 7.519 8.370 0.199 0.043 0.424 276 Y N -4.769 115.237 120.300 -0.489 0.000 2.482 276 Y HA 0.729 5.195 4.550 -0.408 -0.161 0.334 276 Y C -2.696 172.764 175.900 -0.734 0.000 1.091 276 Y CA -1.790 55.990 58.100 -0.534 0.000 1.027 276 Y CB 2.458 40.639 38.460 -0.466 0.000 1.306 276 Y HN 0.046 7.766 8.280 -0.933 0.000 0.446 277 F N 0.069 119.984 119.950 -0.058 0.000 2.631 277 F HA 0.390 4.827 4.527 -0.151 0.000 0.350 277 F C -0.517 175.253 175.800 -0.050 0.000 1.080 277 F CA -1.253 56.693 58.000 -0.090 0.000 1.026 277 F CB 3.474 42.432 39.000 -0.070 0.000 1.347 277 F HN 0.712 8.884 8.300 -0.021 0.116 0.501 278 G N -4.193 104.698 108.800 0.153 0.000 2.324 278 G HA2 -0.089 4.005 3.960 0.007 0.000 0.293 278 G HA3 -0.089 4.036 3.960 0.064 -0.127 0.293 278 G C -0.315 174.597 174.900 0.020 0.000 1.297 278 G CA 0.305 45.438 45.100 0.055 0.000 0.853 278 G HN -0.431 7.983 8.290 0.208 0.000 0.535 279 Q N -0.281 119.515 119.800 -0.006 0.000 2.268 279 Q HA -0.512 3.913 4.340 -0.040 -0.109 0.213 279 Q C 1.051 177.046 176.000 -0.009 0.000 0.995 279 Q CA 3.053 58.844 55.803 -0.019 0.000 0.901 279 Q CB -0.135 28.594 28.738 -0.014 0.000 0.921 279 Q HN 0.223 8.807 8.270 -0.014 -0.322 0.421 280 N N -2.042 116.660 118.700 0.004 0.000 2.171 280 N HA -0.130 4.608 4.740 -0.003 0.000 0.184 280 N C -0.056 175.455 175.510 0.002 0.000 1.021 280 N CA 0.839 53.890 53.050 0.001 0.000 0.854 280 N CB 0.279 38.767 38.487 0.002 0.000 0.994 280 N HN -0.058 8.285 8.380 0.012 0.045 0.426 281 K N 0.957 121.370 120.400 0.021 0.000 2.338 281 K HA -0.039 4.454 4.320 0.019 -0.161 0.290 281 K C -0.413 176.192 176.600 0.009 0.000 1.069 281 K CA 0.349 56.661 56.287 0.041 0.000 0.941 281 K CB -0.269 32.321 32.500 0.149 0.000 1.023 281 K HN -0.716 7.555 8.250 0.035 0.000 0.477 282 R N 4.123 124.616 120.500 -0.012 0.000 2.615 282 R HA 0.013 4.329 4.340 -0.040 0.000 0.270 282 R C 1.443 177.711 176.300 -0.054 0.000 1.081 282 R CA -0.570 55.510 56.100 -0.034 0.000 1.154 282 R CB 0.462 30.744 30.300 -0.030 0.000 1.063 282 R HN 0.473 9.143 8.270 -0.006 -0.404 0.519 283 K N 2.719 123.076 120.400 -0.071 0.000 2.056 283 K HA -0.449 3.799 4.320 -0.121 0.000 0.225 283 K C 2.565 179.111 176.600 -0.091 0.000 1.053 283 K CA 3.321 59.553 56.287 -0.091 0.000 0.966 283 K CB -0.485 31.971 32.500 -0.074 0.000 0.735 283 K HN 0.511 8.722 8.250 -0.065 0.000 0.455 284 G N -4.626 104.134 108.800 -0.066 0.000 2.443 284 G HA2 -0.119 3.800 3.960 -0.069 0.000 0.219 284 G HA3 -0.119 3.811 3.960 -0.050 0.000 0.219 284 G C 1.514 176.381 174.900 -0.055 0.000 1.131 284 G CA 1.397 46.461 45.100 -0.061 0.000 0.775 284 G HN 0.157 8.413 8.290 -0.057 0.000 0.547 285 E N 2.500 122.675 120.200 -0.041 0.000 2.152 285 E HA -0.279 4.058 4.350 -0.021 0.000 0.192 285 E C 2.446 179.051 176.600 0.007 0.000 0.983 285 E CA 2.450 58.841 56.400 -0.016 0.000 0.818 285 E CB -0.167 29.534 29.700 0.002 0.000 0.758 285 E HN -0.250 7.954 8.360 -0.042 0.130 0.467 286 I N -0.050 120.491 120.570 -0.048 0.000 2.226 286 I HA -0.518 3.682 4.170 0.050 0.000 0.245 286 I C 1.641 177.679 176.117 -0.133 0.000 1.100 286 I CA 4.173 65.377 61.300 -0.160 0.000 1.374 286 I CB -0.418 37.293 38.000 -0.481 0.000 1.057 286 I HN -0.618 7.544 8.210 -0.080 0.000 0.413 287 A N -0.392 122.354 122.820 -0.124 0.000 1.902 287 A HA -0.408 3.841 4.320 -0.118 0.000 0.217 287 A C 1.496 179.028 177.584 -0.086 0.000 1.181 287 A CA 3.091 55.065 52.037 -0.105 0.000 0.623 287 A CB -0.960 17.983 19.000 -0.096 0.000 0.818 287 A HN -0.576 7.500 8.150 -0.123 0.000 0.443 288 A N -1.839 120.940 122.820 -0.068 0.000 1.933 288 A HA -0.340 3.932 4.320 -0.080 0.000 0.218 288 A C 2.215 179.738 177.584 -0.101 0.000 1.175 288 A CA 2.938 54.932 52.037 -0.072 0.000 0.628 288 A CB -1.052 17.917 19.000 -0.052 0.000 0.814 288 A HN 0.059 8.173 8.150 -0.060 0.000 0.444 289 S N -0.185 115.479 115.700 -0.060 0.000 2.351 289 S HA -0.338 4.001 4.470 -0.219 0.000 0.220 289 S C 2.198 176.609 174.600 -0.316 0.000 1.035 289 S CA 4.892 63.024 58.200 -0.113 0.000 1.031 289 S CB 0.065 63.409 63.200 0.240 0.000 0.928 289 S HN -0.089 8.114 8.310 0.000 0.108 0.433 290 I N 0.637 121.152 120.570 -0.092 0.000 2.546 290 I HA -0.338 3.855 4.170 0.037 0.000 0.255 290 I C 1.600 177.611 176.117 -0.176 0.000 1.163 290 I CA 3.429 64.682 61.300 -0.079 0.000 1.457 290 I CB -0.297 37.674 38.000 -0.048 0.000 1.092 290 I HN 0.045 8.242 8.210 -0.022 0.000 0.434 291 A N -0.793 121.928 122.820 -0.164 0.000 2.015 291 A HA -0.233 4.011 4.320 -0.126 0.000 0.219 291 A C 1.772 179.266 177.584 -0.150 0.000 1.163 291 A CA 3.541 55.495 52.037 -0.139 0.000 0.646 291 A CB -0.952 17.985 19.000 -0.106 0.000 0.806 291 A HN 0.609 8.569 8.150 -0.144 0.103 0.448 292 T N -0.242 114.171 114.554 -0.234 0.000 2.812 292 T HA -0.254 4.015 4.350 -0.135 0.000 0.264 292 T C 1.078 175.677 174.700 -0.168 0.000 1.042 292 T CA 3.709 65.669 62.100 -0.233 0.000 1.140 292 T CB -0.067 68.619 68.868 -0.304 0.000 0.870 292 T HN -0.449 7.464 8.240 -0.300 0.147 0.445 293 H N -1.056 118.009 119.070 -0.008 0.000 2.462 293 H HA -0.025 4.578 4.556 0.078 0.000 0.292 293 H C 1.638 176.955 175.328 -0.017 0.000 1.049 293 H CA 1.237 57.306 56.048 0.035 0.000 1.334 293 H CB 0.058 29.872 29.762 0.088 0.000 1.404 293 H HN -0.357 7.520 8.280 -0.672 0.000 0.544 294 M N -0.370 119.202 119.600 -0.047 0.000 2.175 294 M HA -0.260 4.204 4.480 -0.026 0.000 0.264 294 M C 1.756 178.070 176.300 0.023 0.000 1.063 294 M CA 1.935 57.208 55.300 -0.045 0.000 1.119 294 M CB -0.841 31.693 32.600 -0.110 0.000 1.377 294 M HN 0.194 8.316 8.290 -0.108 0.104 0.415 295 R N -0.783 119.711 120.500 -0.009 0.000 2.113 295 R HA -0.300 4.036 4.340 -0.007 0.000 0.244 295 R C -0.619 175.688 176.300 0.012 0.000 1.142 295 R CA 5.514 61.609 56.100 -0.008 0.000 0.953 295 R CB -1.762 28.520 30.300 -0.031 0.000 0.860 295 R HN -0.432 7.719 8.270 -0.039 0.096 0.438 296 P HA 0.014 4.461 4.420 0.044 0.000 0.212 296 P C 1.134 178.567 177.300 0.223 0.000 1.171 296 P CA 2.081 65.188 63.100 0.012 0.000 0.892 296 P CB -0.014 31.536 31.700 -0.250 0.000 0.769 297 Y N -1.047 119.368 120.300 0.193 0.000 2.994 297 Y HA 0.111 4.779 4.550 0.198 0.000 0.393 297 Y C -0.426 175.614 175.900 0.233 0.000 1.118 297 Y CA -3.448 54.810 58.100 0.264 0.000 1.906 297 Y CB -2.239 36.491 38.460 0.451 0.000 1.925 297 Y HN -0.617 7.764 8.280 0.168 0.000 0.446 298 R N -0.153 120.504 120.500 0.262 0.000 2.590 298 R HA -0.082 4.337 4.340 0.080 -0.032 0.274 298 R C -0.188 176.184 176.300 0.120 0.000 1.061 298 R CA -0.535 55.644 56.100 0.132 0.000 1.081 298 R CB 0.556 30.905 30.300 0.081 0.000 0.984 298 R HN -0.664 7.667 8.270 0.245 0.086 0.448 299 K N 3.666 124.098 120.400 0.053 0.000 2.527 299 K HA -0.143 4.221 4.320 0.073 0.000 0.278 299 K C -0.274 176.352 176.600 0.043 0.000 0.981 299 K CA 0.401 56.713 56.287 0.042 0.000 1.009 299 K CB 0.316 32.810 32.500 -0.010 0.000 0.895 299 K HN 0.181 8.432 8.250 0.002 0.000 0.493 300 K N 5.501 125.929 120.400 0.047 0.000 2.235 300 K HA 0.188 4.526 4.320 0.030 0.000 0.266 300 K C -1.395 175.222 176.600 0.027 0.000 0.980 300 K CA -0.518 55.790 56.287 0.035 0.000 0.849 300 K CB -0.088 32.436 32.500 0.040 0.000 1.098 300 K HN 0.226 8.510 8.250 0.057 0.000 0.445 301 S N 0.000 115.711 115.700 0.018 0.000 2.498 301 S HA 0.000 4.476 4.470 0.009 0.000 0.327 301 S CA 0.000 58.208 58.200 0.013 0.000 1.107 301 S CB 0.000 63.204 63.200 0.007 0.000 0.593 301 S HN 0.000 8.320 8.310 0.016 0.000 0.517