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 2kt4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTVPDRSEIA GKWYVVALAS NTEFFLREKD KMKMAMARIS FLGEDELKVS DATA SEQUENCE YAVPKPNGcR KWETTFKKTS DDGEVYYSEE AKKKVEVLDT DYKSYAVIYA DATA SEQUENCE TRVKDGRTLH MMRLYSRSPE VSPAATAIFR KLAGERNYTD EMVAMLPRQE DATA SEQUENCE EcTVDEV 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 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 T N -0.459 114.086 114.554 -0.015 0.000 3.946 2 T HA -0.233 4.102 4.350 -0.024 0.000 0.356 2 T C -0.707 173.994 174.700 0.002 0.000 0.758 2 T CA 0.414 62.505 62.100 -0.016 0.000 1.911 2 T CB -1.223 67.629 68.868 -0.027 0.000 1.835 2 T HN -0.022 8.206 8.240 -0.021 0.000 0.807 3 V N -2.563 117.361 119.914 0.017 0.000 2.881 3 V HA 0.290 4.419 4.120 0.015 0.000 0.303 3 V C -1.632 174.484 176.094 0.036 0.000 1.070 3 V CA -2.769 59.546 62.300 0.024 0.000 1.074 3 V CB 0.601 32.440 31.823 0.027 0.000 1.012 3 V HN -0.458 7.743 8.190 0.023 0.003 0.482 4 P HA 0.144 4.587 4.420 0.040 0.000 0.225 4 P C -1.607 175.717 177.300 0.039 0.000 1.768 4 P CA 0.128 63.249 63.100 0.034 0.000 0.943 4 P CB -0.914 30.800 31.700 0.023 0.000 1.936 5 D N 1.745 122.178 120.400 0.055 0.000 3.009 5 D HA 0.091 4.746 4.640 0.026 0.000 0.243 5 D C 1.267 177.591 176.300 0.040 0.000 1.204 5 D CA 0.097 54.123 54.000 0.042 0.000 1.171 5 D CB 1.256 42.081 40.800 0.040 0.000 0.954 5 D HN -0.069 8.275 8.370 0.074 0.070 0.241 6 R N -0.263 120.244 120.500 0.011 0.000 2.200 6 R HA -0.267 3.986 4.340 -0.144 0.000 0.234 6 R C 2.410 178.759 176.300 0.082 0.000 1.127 6 R CA 2.639 58.657 56.100 -0.138 0.000 0.989 6 R CB -0.506 29.412 30.300 -0.636 0.000 0.869 6 R HN 0.395 8.677 8.270 0.020 0.000 0.459 7 S N 1.383 117.252 115.700 0.281 0.000 2.407 7 S HA -0.391 4.358 4.470 0.464 0.000 0.235 7 S C 2.130 176.830 174.600 0.167 0.000 1.036 7 S CA 3.392 61.763 58.200 0.284 0.000 1.013 7 S CB -0.707 62.576 63.200 0.139 0.000 0.820 7 S HN 0.254 8.671 8.310 0.248 0.041 0.476 8 E N 0.659 120.925 120.200 0.110 0.000 2.209 8 E HA -0.257 4.141 4.350 0.080 0.000 0.196 8 E C 1.206 177.880 176.600 0.124 0.000 0.993 8 E CA 2.155 58.611 56.400 0.092 0.000 0.819 8 E CB -0.116 29.627 29.700 0.072 0.000 0.745 8 E HN -0.595 7.801 8.360 0.091 0.019 0.477 9 I N -3.570 117.075 120.570 0.125 0.000 3.564 9 I HA -0.144 4.131 4.170 0.175 0.000 0.294 9 I C -0.691 175.564 176.117 0.230 0.000 1.289 9 I CA 0.350 61.739 61.300 0.149 0.000 1.325 9 I CB -0.165 37.867 38.000 0.053 0.000 1.039 9 I HN -0.197 7.917 8.210 0.098 0.155 0.474 10 A N -2.064 120.887 122.820 0.219 0.000 2.486 10 A HA 0.646 5.095 4.320 0.215 0.000 0.289 10 A C -1.870 175.673 177.584 -0.068 0.000 1.176 10 A CA -1.462 50.670 52.037 0.159 0.000 0.757 10 A CB 2.975 22.111 19.000 0.225 0.000 1.337 10 A HN -0.286 7.792 8.150 0.190 0.187 0.423 11 G N -2.016 106.616 108.800 -0.280 0.000 2.398 11 G HA2 0.004 3.764 3.960 -0.334 0.000 0.251 11 G HA3 0.004 3.622 3.960 -0.571 0.000 0.251 11 G C -3.133 171.303 174.900 -0.773 0.000 1.277 11 G CA 0.361 45.162 45.100 -0.499 0.000 0.927 11 G HN -0.391 7.752 8.290 -0.247 0.000 0.477 12 K N -0.709 119.154 120.400 -0.895 0.000 2.203 12 K HA 0.311 4.270 4.320 -0.751 -0.090 0.251 12 K C -1.583 174.418 176.600 -0.997 0.000 0.944 12 K CA -1.014 54.772 56.287 -0.836 0.000 0.829 12 K CB 2.351 34.529 32.500 -0.538 0.000 1.125 12 K HN 0.116 7.908 8.250 -0.764 0.000 0.430 13 W N -0.613 120.511 121.300 -0.293 0.000 2.915 13 W HA 0.248 4.965 4.660 0.095 0.000 0.337 13 W C -2.029 174.361 176.519 -0.214 0.000 1.102 13 W CA -1.990 55.263 57.345 -0.153 0.000 1.224 13 W CB 2.537 31.780 29.460 -0.361 0.000 1.416 13 W HN 1.016 8.814 8.180 -0.418 0.132 0.503 14 Y N -0.385 120.143 120.300 0.381 0.000 2.353 14 Y HA 0.154 4.818 4.550 0.191 0.000 0.340 14 Y C -0.925 175.133 175.900 0.264 0.000 0.972 14 Y CA -0.872 57.377 58.100 0.248 0.000 1.157 14 Y CB 0.833 39.401 38.460 0.179 0.000 1.157 14 Y HN 0.228 9.024 8.280 0.859 0.000 0.495 15 V N 4.628 124.722 119.914 0.301 0.000 2.389 15 V HA 0.292 4.752 4.120 0.273 -0.177 0.264 15 V C -0.496 175.689 176.094 0.152 0.000 1.049 15 V CA -1.355 61.083 62.300 0.230 0.000 0.932 15 V CB 0.663 32.594 31.823 0.181 0.000 1.011 15 V HN -0.030 8.302 8.190 0.237 0.000 0.475 16 V N 2.624 122.596 119.914 0.097 0.000 3.578 16 V HA 0.373 4.523 4.120 0.050 0.000 0.290 16 V C -1.841 174.197 176.094 -0.092 0.000 1.376 16 V CA -1.449 60.865 62.300 0.024 0.000 1.083 16 V CB -0.255 31.583 31.823 0.026 0.000 0.911 16 V HN 0.229 8.480 8.190 0.102 0.000 0.433 17 A N -0.768 121.952 122.820 -0.167 0.000 2.539 17 A HA 1.014 5.289 4.320 -0.321 -0.147 0.296 17 A C -1.797 175.630 177.584 -0.262 0.000 1.073 17 A CA -1.548 50.250 52.037 -0.399 0.000 0.700 17 A CB 3.731 22.149 19.000 -0.970 0.000 1.296 17 A HN -0.541 7.503 8.150 -0.089 0.052 0.405 18 L N -0.854 120.254 121.223 -0.191 0.000 2.506 18 L HA 0.629 5.140 4.340 0.052 -0.140 0.257 18 L C -2.171 174.801 176.870 0.170 0.000 0.964 18 L CA -0.129 54.724 54.840 0.023 0.000 0.836 18 L CB 5.542 47.624 42.059 0.038 0.000 1.384 18 L HN 0.749 8.846 8.230 -0.222 0.000 0.410 19 A N 0.249 123.196 122.820 0.211 0.000 2.459 19 A HA 0.997 5.663 4.320 0.229 -0.208 0.296 19 A C -1.680 175.973 177.584 0.115 0.000 1.039 19 A CA -0.755 51.416 52.037 0.223 0.000 0.698 19 A CB 3.447 22.625 19.000 0.296 0.000 1.261 19 A HN 0.885 9.129 8.150 0.156 0.000 0.405 20 S N 2.628 118.398 115.700 0.116 0.000 2.536 20 S HA 0.420 4.883 4.470 -0.011 0.000 0.287 20 S C -0.989 173.676 174.600 0.108 0.000 1.101 20 S CA -1.070 57.172 58.200 0.071 0.000 0.950 20 S CB 3.275 66.549 63.200 0.124 0.000 1.056 20 S HN 0.332 8.731 8.310 0.148 0.000 0.481 21 N N 1.937 120.692 118.700 0.092 0.000 2.395 21 N HA -0.136 4.678 4.740 0.123 0.000 0.175 21 N C -0.277 175.316 175.510 0.138 0.000 1.029 21 N CA 1.318 54.441 53.050 0.122 0.000 0.897 21 N CB 1.032 39.602 38.487 0.140 0.000 0.991 21 N HN -0.129 8.272 8.380 0.034 0.000 0.441 22 T N -1.096 113.575 114.554 0.195 0.000 2.806 22 T HA 0.185 4.647 4.350 0.188 0.000 0.290 22 T C 0.757 175.592 174.700 0.225 0.000 0.966 22 T CA -1.501 60.754 62.100 0.258 0.000 1.060 22 T CB 1.567 70.688 68.868 0.422 0.000 0.927 22 T HN -0.405 7.954 8.240 0.198 0.000 0.485 23 E N 5.957 126.210 120.200 0.089 0.000 2.086 23 E HA -0.429 3.921 4.350 -0.001 0.000 0.200 23 E C 1.929 178.502 176.600 -0.045 0.000 1.012 23 E CA 2.996 59.369 56.400 -0.045 0.000 0.812 23 E CB -0.918 28.645 29.700 -0.229 0.000 0.743 23 E HN 0.829 9.226 8.360 0.063 0.000 0.453 24 F N -1.308 118.659 119.950 0.028 0.000 2.065 24 F HA -0.345 4.149 4.527 -0.055 0.000 0.298 24 F C 2.266 178.025 175.800 -0.069 0.000 1.112 24 F CA 3.895 61.857 58.000 -0.062 0.000 1.212 24 F CB -0.905 37.998 39.000 -0.162 0.000 0.975 24 F HN -0.113 8.202 8.300 0.025 0.000 0.476 25 F N -2.116 117.954 119.950 0.200 0.000 2.126 25 F HA -0.502 4.084 4.527 0.099 0.000 0.299 25 F C 1.881 177.727 175.800 0.077 0.000 1.096 25 F CA 4.700 62.765 58.000 0.109 0.000 1.255 25 F CB -0.800 38.248 39.000 0.080 0.000 0.997 25 F HN -0.647 7.904 8.300 0.419 0.000 0.479 26 L N -1.548 119.824 121.223 0.249 0.000 2.017 26 L HA -0.492 3.943 4.340 0.160 0.000 0.208 26 L C 2.177 179.105 176.870 0.097 0.000 1.073 26 L CA 3.561 58.491 54.840 0.150 0.000 0.745 26 L CB -0.880 41.244 42.059 0.108 0.000 0.894 26 L HN -0.219 8.166 8.230 0.257 0.000 0.432 27 R N -0.933 119.604 120.500 0.062 0.000 2.083 27 R HA -0.466 3.885 4.340 0.018 0.000 0.237 27 R C 2.580 178.907 176.300 0.044 0.000 1.137 27 R CA 3.674 59.791 56.100 0.028 0.000 0.951 27 R CB -0.003 30.288 30.300 -0.015 0.000 0.851 27 R HN 0.441 8.635 8.270 0.055 0.108 0.434 28 E N -1.257 118.977 120.200 0.056 0.000 2.028 28 E HA -0.267 4.100 4.350 0.029 0.000 0.191 28 E C 2.490 179.127 176.600 0.061 0.000 0.988 28 E CA 2.100 58.524 56.400 0.040 0.000 0.799 28 E CB -0.447 29.251 29.700 -0.003 0.000 0.755 28 E HN 0.278 8.567 8.360 0.068 0.111 0.447 29 K N -1.606 118.856 120.400 0.103 0.000 2.032 29 K HA -0.326 4.049 4.320 0.092 0.000 0.209 29 K C 2.692 179.337 176.600 0.075 0.000 1.048 29 K CA 3.336 59.686 56.287 0.105 0.000 0.927 29 K CB -0.434 32.153 32.500 0.145 0.000 0.712 29 K HN 0.482 8.694 8.250 0.142 0.124 0.441 30 D N -2.544 117.900 120.400 0.073 0.000 2.182 30 D HA -0.241 4.433 4.640 0.057 0.000 0.201 30 D C 0.729 177.054 176.300 0.041 0.000 0.986 30 D CA 2.887 56.921 54.000 0.055 0.000 0.847 30 D CB -0.109 40.721 40.800 0.051 0.000 0.942 30 D HN 0.372 8.672 8.370 0.083 0.120 0.467 31 K N -2.922 117.501 120.400 0.038 0.000 2.400 31 K HA -0.066 4.269 4.320 0.025 0.000 0.194 31 K C 0.046 176.664 176.600 0.029 0.000 1.033 31 K CA -0.260 56.044 56.287 0.029 0.000 1.021 31 K CB 0.299 32.813 32.500 0.022 0.000 0.808 31 K HN -0.463 7.692 8.250 0.043 0.121 0.505 32 M N -1.426 118.196 119.600 0.037 0.000 2.313 32 M HA -0.064 4.433 4.480 0.028 0.000 0.212 32 M C -0.767 175.555 176.300 0.036 0.000 1.217 32 M CA -0.446 54.875 55.300 0.034 0.000 1.875 32 M CB 1.020 33.645 32.600 0.041 0.000 1.110 32 M HN -0.154 8.011 8.290 0.045 0.152 0.905 33 K N -4.985 115.440 120.400 0.041 0.000 2.318 33 K HA 0.241 4.583 4.320 0.038 0.000 0.265 33 K C -1.695 174.936 176.600 0.051 0.000 1.055 33 K CA -1.458 54.855 56.287 0.042 0.000 0.896 33 K CB 3.186 35.711 32.500 0.041 0.000 1.479 33 K HN -0.066 8.210 8.250 0.044 0.000 0.449 34 M N 0.008 119.643 119.600 0.058 0.000 2.245 34 M HA -0.122 4.396 4.480 0.063 0.000 0.330 34 M C -1.115 175.239 176.300 0.091 0.000 1.098 34 M CA 1.237 56.581 55.300 0.073 0.000 1.172 34 M CB 1.029 33.681 32.600 0.086 0.000 1.467 34 M HN 0.351 8.673 8.290 0.054 0.000 0.454 35 A N 3.275 126.157 122.820 0.104 0.000 2.284 35 A HA 0.619 5.067 4.320 0.101 -0.067 0.317 35 A C -1.483 176.185 177.584 0.139 0.000 1.120 35 A CA -1.634 50.471 52.037 0.112 0.000 0.900 35 A CB 3.147 22.207 19.000 0.100 0.000 1.319 35 A HN -0.146 8.065 8.150 0.103 0.000 0.494 36 M N -3.073 116.606 119.600 0.132 0.000 2.690 36 M HA 0.364 4.873 4.480 0.048 0.000 0.302 36 M C -1.112 175.253 176.300 0.109 0.000 1.234 36 M CA -1.536 53.806 55.300 0.071 0.000 0.853 36 M CB 4.514 37.119 32.600 0.008 0.000 1.748 36 M HN 0.308 8.603 8.290 0.147 0.083 0.469 37 A N -0.642 122.166 122.820 -0.020 0.000 2.500 37 A HA 0.509 4.957 4.320 -0.078 -0.175 0.291 37 A C -2.852 174.631 177.584 -0.169 0.000 1.048 37 A CA 0.101 52.113 52.037 -0.041 0.000 0.791 37 A CB 3.642 22.689 19.000 0.077 0.000 1.309 37 A HN 0.772 8.832 8.150 -0.149 0.000 0.397 38 R N 4.581 124.934 120.500 -0.245 0.000 2.561 38 R HA 0.767 4.963 4.340 -0.420 -0.108 0.297 38 R C -2.655 173.474 176.300 -0.284 0.000 0.969 38 R CA -2.035 53.874 56.100 -0.317 0.000 0.879 38 R CB 3.845 33.957 30.300 -0.313 0.000 1.178 38 R HN 0.820 8.824 8.270 -0.266 0.106 0.445 39 I N 6.041 126.467 120.570 -0.240 0.000 2.530 39 I HA 0.739 4.870 4.170 -0.268 -0.122 0.297 39 I C -1.395 174.603 176.117 -0.197 0.000 1.011 39 I CA -2.472 58.712 61.300 -0.194 0.000 1.107 39 I CB 2.286 40.250 38.000 -0.060 0.000 1.285 39 I HN 0.222 8.261 8.210 -0.285 0.000 0.436 40 S N 3.286 118.842 115.700 -0.240 0.000 2.571 40 S HA 0.379 4.687 4.470 -0.270 0.000 0.284 40 S C -1.181 173.268 174.600 -0.252 0.000 1.128 40 S CA -1.322 56.698 58.200 -0.299 0.000 0.970 40 S CB 3.154 66.125 63.200 -0.381 0.000 1.039 40 S HN 1.084 9.104 8.310 -0.276 0.124 0.485 41 F N 2.307 122.197 119.950 -0.100 0.000 2.487 41 F HA 0.049 4.525 4.527 -0.086 0.000 0.364 41 F C -1.284 174.472 175.800 -0.074 0.000 1.126 41 F CA -0.884 57.073 58.000 -0.072 0.000 1.135 41 F CB -0.573 38.413 39.000 -0.022 0.000 1.127 41 F HN 0.421 8.433 8.300 -0.479 0.000 0.559 42 L N 3.748 124.966 121.223 -0.008 0.000 2.072 42 L HA -0.029 4.240 4.340 -0.118 0.000 0.205 42 L C 0.229 177.132 176.870 0.054 0.000 1.079 42 L CA 0.808 55.622 54.840 -0.044 0.000 0.752 42 L CB 0.432 42.445 42.059 -0.077 0.000 0.906 42 L HN -0.121 8.101 8.230 -0.014 0.000 0.436 43 G N -3.383 105.485 108.800 0.113 0.000 2.606 43 G HA2 0.051 4.087 3.960 0.127 0.000 0.300 43 G HA3 0.051 4.056 3.960 0.074 0.000 0.300 43 G C -1.961 173.010 174.900 0.119 0.000 1.360 43 G CA -0.087 45.080 45.100 0.112 0.000 0.783 43 G HN -0.433 7.846 8.290 0.125 0.085 0.484 44 E N -1.931 118.319 120.200 0.083 0.000 2.110 44 E HA -0.251 4.135 4.350 0.060 0.000 0.193 44 E C 0.086 176.738 176.600 0.087 0.000 0.988 44 E CA 1.917 58.358 56.400 0.067 0.000 0.804 44 E CB 0.377 30.102 29.700 0.041 0.000 0.745 44 E HN 0.020 8.421 8.360 0.068 0.000 0.458 45 D N -4.382 116.071 120.400 0.088 0.000 2.469 45 D HA 0.015 4.726 4.640 0.118 0.000 0.213 45 D C -1.070 175.305 176.300 0.127 0.000 1.135 45 D CA -0.309 53.752 54.000 0.102 0.000 0.834 45 D CB 0.434 41.276 40.800 0.071 0.000 1.009 45 D HN -0.156 8.249 8.370 0.075 0.009 0.507 46 E N -0.587 119.679 120.200 0.110 0.000 2.312 46 E HA 0.836 5.414 4.350 0.119 -0.156 0.267 46 E C -2.115 174.521 176.600 0.061 0.000 0.894 46 E CA -1.819 54.635 56.400 0.088 0.000 0.773 46 E CB 3.446 33.173 29.700 0.045 0.000 1.241 46 E HN -0.608 7.681 8.360 0.101 0.132 0.432 47 L N -2.475 118.746 121.223 -0.003 0.000 2.424 47 L HA 0.731 5.212 4.340 -0.072 -0.185 0.258 47 L C -2.661 174.042 176.870 -0.278 0.000 0.995 47 L CA -1.248 53.523 54.840 -0.113 0.000 0.821 47 L CB 4.195 46.141 42.059 -0.189 0.000 1.383 47 L HN 1.006 9.140 8.230 0.009 0.101 0.410 48 K N 1.113 121.311 120.400 -0.338 0.000 2.316 48 K HA 0.972 5.113 4.320 -0.608 -0.186 0.251 48 K C -1.724 174.577 176.600 -0.498 0.000 0.934 48 K CA -1.804 54.203 56.287 -0.466 0.000 0.802 48 K CB 4.085 36.362 32.500 -0.372 0.000 1.171 48 K HN 1.119 9.089 8.250 -0.274 0.116 0.426 49 V N 1.004 120.537 119.914 -0.635 0.000 2.709 49 V HA 0.976 4.986 4.120 -0.434 -0.151 0.308 49 V C -2.309 173.454 176.094 -0.553 0.000 1.062 49 V CA -2.914 59.049 62.300 -0.561 0.000 0.901 49 V CB 3.685 35.161 31.823 -0.579 0.000 1.003 49 V HN 1.236 8.849 8.190 -0.772 0.114 0.425 50 S N 2.958 118.390 115.700 -0.447 0.000 2.456 50 S HA 0.694 5.162 4.470 -0.307 -0.182 0.316 50 S C -0.487 173.960 174.600 -0.254 0.000 1.089 50 S CA -1.825 56.182 58.200 -0.321 0.000 1.101 50 S CB 2.015 65.074 63.200 -0.236 0.000 0.995 50 S HN 1.097 9.040 8.310 -0.396 0.129 0.468 51 Y N 5.546 125.837 120.300 -0.014 0.000 2.361 51 Y HA 0.167 4.855 4.550 0.016 -0.130 0.332 51 Y C -1.136 174.793 175.900 0.050 0.000 1.101 51 Y CA -0.821 57.303 58.100 0.041 0.000 1.137 51 Y CB 2.839 41.369 38.460 0.116 0.000 1.207 51 Y HN 1.288 9.492 8.280 0.103 0.138 0.463 52 A N 2.427 125.381 122.820 0.223 0.000 2.411 52 A HA 0.570 5.113 4.320 0.138 -0.141 0.285 52 A C -2.378 175.278 177.584 0.120 0.000 1.129 52 A CA -1.212 50.906 52.037 0.134 0.000 0.736 52 A CB 2.129 21.169 19.000 0.066 0.000 1.186 52 A HN 0.100 8.289 8.150 0.240 0.104 0.445 53 V N -1.993 117.981 119.914 0.101 0.000 2.709 53 V HA 0.712 4.880 4.120 0.080 0.000 0.308 53 V C -2.573 173.555 176.094 0.057 0.000 1.062 53 V CA -4.522 57.823 62.300 0.075 0.000 0.901 53 V CB 3.410 35.266 31.823 0.055 0.000 1.003 53 V HN 1.236 9.360 8.190 0.102 0.127 0.425 54 P HA 0.054 4.497 4.420 0.039 0.000 0.273 54 P C -1.689 175.629 177.300 0.030 0.000 1.428 54 P CA -0.539 62.586 63.100 0.041 0.000 0.995 54 P CB -1.411 30.315 31.700 0.044 0.000 1.286 55 K N 4.505 124.918 120.400 0.022 0.000 2.130 55 K HA 0.456 4.782 4.320 0.011 0.000 0.268 55 K C -0.319 176.285 176.600 0.007 0.000 0.983 55 K CA -3.542 52.751 56.287 0.011 0.000 0.893 55 K CB 1.651 34.152 32.500 0.001 0.000 1.066 55 K HN 0.062 8.327 8.250 0.024 0.000 0.450 56 P HA -0.156 4.266 4.420 0.004 0.000 0.218 56 P C -0.976 176.323 177.300 -0.002 0.000 1.147 56 P CA 2.368 65.468 63.100 0.000 0.000 0.827 56 P CB -0.071 31.626 31.700 -0.005 0.000 0.778 57 N N -5.390 113.306 118.700 -0.005 0.000 2.398 57 N HA -0.016 4.720 4.740 -0.007 0.000 0.188 57 N C -0.301 175.208 175.510 -0.001 0.000 1.122 57 N CA -0.080 52.966 53.050 -0.007 0.000 0.866 57 N CB 0.489 38.967 38.487 -0.015 0.000 0.970 57 N HN 0.118 8.461 8.380 -0.008 0.032 0.462 58 G N -1.694 107.110 108.800 0.005 0.000 2.331 58 G HA2 -0.255 3.714 3.960 0.014 0.000 0.402 58 G HA3 -0.255 3.712 3.960 0.011 0.000 0.402 58 G C -2.423 172.488 174.900 0.019 0.000 1.275 58 G CA -0.800 44.307 45.100 0.012 0.000 1.003 58 G HN -0.062 8.026 8.290 0.006 0.206 0.500 59 c N 1.251 119.867 118.600 0.026 0.000 2.667 59 c HA 0.004 4.712 4.570 0.040 -0.115 0.392 59 c C 0.133 174.248 174.090 0.042 0.000 1.332 59 c CA 0.134 56.485 56.329 0.037 0.000 1.594 59 c CB -2.513 40.020 42.510 0.039 0.000 2.345 59 c HN 0.093 8.337 8.230 0.024 0.000 0.594 60 R N 7.240 127.768 120.500 0.046 0.000 2.229 60 R HA 0.283 4.652 4.340 0.047 0.000 0.328 60 R C -2.022 174.339 176.300 0.101 0.000 1.009 60 R CA -1.407 54.725 56.100 0.053 0.000 0.864 60 R CB 1.652 31.967 30.300 0.024 0.000 1.085 60 R HN 1.121 9.316 8.270 0.044 0.101 0.453 61 K N 4.222 124.706 120.400 0.141 0.000 2.340 61 K HA 0.915 5.473 4.320 0.215 -0.109 0.244 61 K C -1.876 174.957 176.600 0.389 0.000 0.973 61 K CA -1.881 54.532 56.287 0.210 0.000 0.828 61 K CB 3.575 36.159 32.500 0.140 0.000 1.226 61 K HN 0.126 8.453 8.250 0.128 0.000 0.437 62 W N 0.123 121.478 121.300 0.092 0.000 3.419 62 W HA 0.106 4.790 4.660 0.040 0.000 0.298 62 W C -2.495 174.058 176.519 0.057 0.000 1.260 62 W CA -0.461 56.936 57.345 0.087 0.000 1.199 62 W CB 3.999 33.537 29.460 0.130 0.000 1.349 62 W HN 0.804 9.099 8.180 0.358 0.100 0.557 63 E N 4.198 123.947 120.200 -0.751 0.000 2.224 63 E HA 1.044 5.302 4.350 -0.472 -0.192 0.265 63 E C -1.730 174.340 176.600 -0.883 0.000 0.878 63 E CA -1.983 54.018 56.400 -0.665 0.000 0.759 63 E CB 2.885 32.274 29.700 -0.518 0.000 1.164 63 E HN -0.086 7.371 8.360 -1.504 0.000 0.414 64 T N 5.098 119.260 114.554 -0.654 0.000 2.908 64 T HA 0.396 4.438 4.350 -0.513 0.000 0.290 64 T C -1.102 173.104 174.700 -0.824 0.000 1.034 64 T CA -1.171 60.577 62.100 -0.586 0.000 1.010 64 T CB 2.714 71.441 68.868 -0.234 0.000 1.068 64 T HN 0.872 8.643 8.240 -0.620 0.096 0.481 65 T N 4.557 118.758 114.554 -0.589 0.000 2.794 65 T HA 0.782 4.931 4.350 -0.643 -0.185 0.280 65 T C -1.054 173.466 174.700 -0.301 0.000 0.987 65 T CA -0.644 61.155 62.100 -0.503 0.000 0.993 65 T CB 1.501 70.224 68.868 -0.241 0.000 0.939 65 T HN 0.248 8.285 8.240 -0.338 0.000 0.449 66 F N 3.382 123.305 119.950 -0.044 0.000 2.639 66 F HA 0.253 4.806 4.527 0.043 0.000 0.339 66 F C -1.765 174.074 175.800 0.064 0.000 1.071 66 F CA -2.614 55.399 58.000 0.021 0.000 0.994 66 F CB 2.580 41.593 39.000 0.022 0.000 1.341 66 F HN 1.038 9.019 8.300 -0.309 0.133 0.498 67 K N -1.236 119.377 120.400 0.354 0.000 2.203 67 K HA 0.638 5.239 4.320 0.212 -0.154 0.251 67 K C -0.827 175.980 176.600 0.345 0.000 0.944 67 K CA -2.129 54.317 56.287 0.264 0.000 0.829 67 K CB 2.822 35.433 32.500 0.186 0.000 1.125 67 K HN 0.186 8.667 8.250 0.385 0.000 0.430 68 K N 4.512 125.090 120.400 0.296 0.000 2.451 68 K HA -0.195 4.433 4.320 0.513 0.000 0.280 68 K C -0.043 176.624 176.600 0.112 0.000 1.020 68 K CA 1.090 57.547 56.287 0.282 0.000 1.008 68 K CB 0.017 32.632 32.500 0.191 0.000 0.917 68 K HN 0.783 9.031 8.250 0.225 0.137 0.478 69 T N 8.658 123.220 114.554 0.013 0.000 3.135 69 T HA 0.255 4.536 4.350 -0.115 0.000 0.357 69 T C -1.104 173.516 174.700 -0.133 0.000 1.112 69 T CA -0.633 61.417 62.100 -0.083 0.000 1.290 69 T CB 1.613 70.434 68.868 -0.078 0.000 1.018 69 T HN 0.210 8.387 8.240 -0.105 0.000 0.527 70 S N 7.764 123.385 115.700 -0.132 0.000 4.053 70 S HA -0.093 4.409 4.470 -0.160 -0.128 0.184 70 S C -0.001 174.549 174.600 -0.083 0.000 1.324 70 S CA 0.335 58.464 58.200 -0.119 0.000 0.956 70 S CB -0.915 62.234 63.200 -0.085 0.000 1.503 70 S HN 0.439 8.686 8.310 -0.105 0.000 0.440 71 D N 2.848 123.214 120.400 -0.056 0.000 2.077 71 D HA -0.183 4.422 4.640 -0.058 0.000 0.197 71 D C -0.184 176.113 176.300 -0.004 0.000 0.983 71 D CA 2.968 56.959 54.000 -0.016 0.000 0.841 71 D CB 0.619 41.485 40.800 0.110 0.000 0.992 71 D HN 0.372 8.666 8.370 -0.033 0.056 0.450 72 D N -3.076 117.329 120.400 0.008 0.000 2.643 72 D HA 0.092 4.728 4.640 -0.006 0.000 0.244 72 D C 0.182 176.472 176.300 -0.018 0.000 1.257 72 D CA -0.617 53.382 54.000 -0.002 0.000 0.831 72 D CB 0.952 41.758 40.800 0.010 0.000 1.043 72 D HN 0.252 8.636 8.370 0.024 0.000 0.488 73 G N 0.265 109.044 108.800 -0.035 0.000 2.850 73 G HA2 -0.276 3.659 3.960 -0.041 0.000 0.207 73 G HA3 -0.276 3.666 3.960 -0.030 0.000 0.207 73 G C -0.927 173.923 174.900 -0.082 0.000 1.302 73 G CA 0.206 45.279 45.100 -0.045 0.000 0.832 73 G HN -0.160 8.015 8.290 -0.041 0.091 0.543 74 E N 2.188 122.324 120.200 -0.106 0.000 4.052 74 E HA 0.232 4.425 4.350 -0.261 0.000 0.219 74 E C -1.593 174.774 176.600 -0.388 0.000 1.166 74 E CA -1.444 54.827 56.400 -0.214 0.000 1.338 74 E CB 0.280 29.940 29.700 -0.067 0.000 1.212 74 E HN 0.224 8.541 8.360 -0.072 0.000 0.432 75 V N 0.166 119.861 119.914 -0.365 0.000 2.973 75 V HA 0.158 4.273 4.120 -0.134 -0.075 0.314 75 V C -1.410 174.396 176.094 -0.479 0.000 1.066 75 V CA -0.791 61.362 62.300 -0.246 0.000 1.021 75 V CB 2.356 34.207 31.823 0.047 0.000 1.076 75 V HN -0.435 7.600 8.190 -0.258 0.000 0.462 76 Y N -0.895 119.518 120.300 0.189 0.000 2.524 76 Y HA 0.142 4.926 4.550 0.260 -0.078 0.347 76 Y C -1.644 174.369 175.900 0.189 0.000 1.005 76 Y CA -1.344 56.881 58.100 0.208 0.000 1.025 76 Y CB 3.623 42.172 38.460 0.149 0.000 1.275 76 Y HN 0.753 9.129 8.280 0.160 0.000 0.460 77 Y N 0.410 120.779 120.300 0.116 0.000 2.373 77 Y HA 0.355 4.977 4.550 -0.058 -0.107 0.336 77 Y C -0.956 174.947 175.900 0.005 0.000 0.979 77 Y CA -1.493 56.611 58.100 0.008 0.000 1.080 77 Y CB 3.635 42.108 38.460 0.022 0.000 1.190 77 Y HN 0.436 9.016 8.280 0.501 0.000 0.446 78 S N 3.336 119.022 115.700 -0.025 0.000 2.475 78 S HA 0.341 4.938 4.470 0.212 0.000 0.249 78 S C -0.157 174.494 174.600 0.085 0.000 1.298 78 S CA -1.715 56.520 58.200 0.058 0.000 1.125 78 S CB 0.037 63.171 63.200 -0.109 0.000 1.054 78 S HN 1.027 9.112 8.310 -0.182 0.116 0.484 79 E N 5.815 126.094 120.200 0.131 0.000 2.085 79 E HA -0.407 4.001 4.350 0.098 0.000 0.194 79 E C 0.878 177.533 176.600 0.093 0.000 0.994 79 E CA 3.579 60.043 56.400 0.107 0.000 0.801 79 E CB -0.363 29.400 29.700 0.105 0.000 0.743 79 E HN 0.350 8.807 8.360 0.161 0.000 0.453 80 E N -2.577 117.691 120.200 0.113 0.000 2.209 80 E HA -0.210 4.192 4.350 0.087 0.000 0.196 80 E C 0.490 177.160 176.600 0.116 0.000 0.993 80 E CA 1.964 58.429 56.400 0.108 0.000 0.819 80 E CB -0.394 29.376 29.700 0.117 0.000 0.745 80 E HN 0.475 8.914 8.360 0.132 0.000 0.477 81 A N -4.356 118.543 122.820 0.132 0.000 2.229 81 A HA 0.169 4.567 4.320 0.130 0.000 0.211 81 A C -1.301 176.321 177.584 0.062 0.000 1.193 81 A CA -0.302 51.813 52.037 0.130 0.000 0.879 81 A CB 1.353 20.483 19.000 0.217 0.000 0.911 81 A HN -0.310 7.778 8.150 0.137 0.145 0.492 82 K N -6.974 113.445 120.400 0.031 0.000 3.200 82 K HA -0.399 3.922 4.320 0.001 0.000 0.272 82 K C -2.209 174.350 176.600 -0.069 0.000 1.150 82 K CA 0.721 57.004 56.287 -0.007 0.000 0.801 82 K CB -2.994 29.508 32.500 0.003 0.000 1.269 82 K HN 0.494 8.570 8.250 0.048 0.203 0.500 83 K N -2.551 117.773 120.400 -0.128 0.000 2.482 83 K HA 0.373 4.685 4.320 -0.204 -0.115 0.251 83 K C -1.583 174.802 176.600 -0.359 0.000 0.936 83 K CA -0.812 55.337 56.287 -0.231 0.000 0.791 83 K CB 4.217 36.578 32.500 -0.231 0.000 1.213 83 K HN -0.623 7.558 8.250 -0.115 0.000 0.428 84 K N 5.284 125.450 120.400 -0.390 0.000 2.259 84 K HA 0.661 4.758 4.320 -0.601 -0.137 0.252 84 K C -2.124 174.260 176.600 -0.360 0.000 0.936 84 K CA -1.884 54.072 56.287 -0.552 0.000 0.810 84 K CB 4.135 36.133 32.500 -0.835 0.000 1.143 84 K HN 1.289 9.214 8.250 -0.324 0.130 0.427 85 V N -0.068 119.693 119.914 -0.256 0.000 2.686 85 V HA 0.834 5.041 4.120 -0.096 -0.145 0.306 85 V C -2.317 173.796 176.094 0.033 0.000 1.065 85 V CA -2.380 59.875 62.300 -0.075 0.000 0.894 85 V CB 3.264 35.087 31.823 -0.000 0.000 1.004 85 V HN 1.047 9.087 8.190 -0.249 0.000 0.424 86 E N 3.778 124.027 120.200 0.082 0.000 2.244 86 E HA 0.476 4.878 4.350 0.086 0.000 0.260 86 E C -2.220 174.457 176.600 0.129 0.000 0.884 86 E CA -2.300 54.167 56.400 0.112 0.000 0.777 86 E CB 3.297 33.077 29.700 0.132 0.000 1.197 86 E HN 1.142 9.429 8.360 0.094 0.129 0.416 87 V N 5.395 125.369 119.914 0.100 0.000 2.403 87 V HA -0.216 3.978 4.120 0.124 0.000 0.265 87 V C -0.814 175.318 176.094 0.064 0.000 1.034 87 V CA 0.389 62.744 62.300 0.092 0.000 1.036 87 V CB 0.349 32.212 31.823 0.067 0.000 1.032 87 V HN 0.586 8.825 8.190 0.081 0.000 0.478 88 L N 8.338 129.607 121.223 0.077 0.000 2.049 88 L HA -0.067 4.282 4.340 0.014 0.000 0.203 88 L C 0.581 177.459 176.870 0.013 0.000 1.074 88 L CA 1.756 56.616 54.840 0.033 0.000 0.749 88 L CB 0.493 42.569 42.059 0.028 0.000 0.907 88 L HN 0.027 8.326 8.230 0.114 0.000 0.439 89 D N -5.396 115.016 120.400 0.020 0.000 2.717 89 D HA 0.299 4.927 4.640 -0.020 0.000 0.223 89 D C -2.227 174.050 176.300 -0.039 0.000 1.240 89 D CA 0.103 54.100 54.000 -0.006 0.000 0.801 89 D CB 4.021 44.828 40.800 0.011 0.000 1.556 89 D HN -0.108 8.289 8.370 0.045 0.000 0.462 90 T N 2.986 117.479 114.554 -0.103 0.000 2.982 90 T HA 0.114 4.328 4.350 -0.227 0.000 0.321 90 T C -2.374 172.173 174.700 -0.255 0.000 1.229 90 T CA -0.906 61.073 62.100 -0.202 0.000 1.044 90 T CB 1.976 70.722 68.868 -0.203 0.000 1.184 90 T HN 0.106 8.286 8.240 -0.099 0.000 0.477 91 D N 6.583 126.803 120.400 -0.301 0.000 2.168 91 D HA 0.240 4.777 4.640 -0.172 0.000 0.246 91 D C 1.341 177.529 176.300 -0.185 0.000 1.050 91 D CA -1.838 52.011 54.000 -0.251 0.000 0.857 91 D CB 2.214 42.789 40.800 -0.375 0.000 1.169 91 D HN 0.127 8.291 8.370 -0.344 0.000 0.453 92 Y N 4.873 125.133 120.300 -0.066 0.000 2.274 92 Y HA -0.354 4.210 4.550 0.024 0.000 0.290 92 Y C 0.592 176.498 175.900 0.010 0.000 1.145 92 Y CA 2.930 61.027 58.100 -0.005 0.000 1.203 92 Y CB 0.444 38.906 38.460 0.004 0.000 0.984 92 Y HN 0.659 9.054 8.280 0.193 0.000 0.533 93 K N -3.731 116.731 120.400 0.105 0.000 2.676 93 K HA 0.171 4.549 4.320 0.095 0.000 0.205 93 K C -1.119 175.470 176.600 -0.018 0.000 1.084 93 K CA -0.135 56.188 56.287 0.061 0.000 1.057 93 K CB 0.256 32.793 32.500 0.061 0.000 0.791 93 K HN 0.262 8.994 8.250 0.066 -0.443 0.484 94 S N -1.116 114.521 115.700 -0.105 0.000 3.629 94 S HA 0.243 4.662 4.470 -0.086 0.000 0.319 94 S C -1.324 173.139 174.600 -0.228 0.000 1.149 94 S CA -0.838 57.236 58.200 -0.211 0.000 1.099 94 S CB 0.896 63.814 63.200 -0.470 0.000 1.433 94 S HN -0.638 7.505 8.310 -0.117 0.097 0.736 95 Y N -1.882 118.361 120.300 -0.095 0.000 2.281 95 Y HA 0.264 4.691 4.550 -0.205 0.000 0.337 95 Y C -1.492 174.214 175.900 -0.323 0.000 1.304 95 Y CA -0.467 57.521 58.100 -0.187 0.000 1.465 95 Y CB 0.603 38.991 38.460 -0.121 0.000 1.350 95 Y HN -0.091 7.638 8.280 -0.918 0.000 0.575 96 A N -2.808 119.820 122.820 -0.320 0.000 2.549 96 A HA 0.444 4.719 4.320 -0.207 -0.080 0.297 96 A C -2.663 174.756 177.584 -0.276 0.000 1.061 96 A CA -0.779 50.955 52.037 -0.505 0.000 0.690 96 A CB 3.509 21.793 19.000 -1.193 0.000 1.287 96 A HN 0.201 8.138 8.150 -0.355 0.000 0.402 97 V N -3.509 116.397 119.914 -0.013 0.000 2.483 97 V HA 0.780 5.139 4.120 0.215 -0.110 0.297 97 V C -2.111 174.097 176.094 0.191 0.000 1.027 97 V CA -2.208 60.192 62.300 0.166 0.000 0.855 97 V CB 2.333 34.287 31.823 0.219 0.000 0.995 97 V HN 1.051 9.120 8.190 -0.006 0.117 0.424 98 I N 3.684 124.411 120.570 0.262 0.000 2.569 98 I HA 0.451 4.821 4.170 0.191 -0.086 0.296 98 I C -2.010 174.250 176.117 0.238 0.000 1.028 98 I CA -3.294 58.142 61.300 0.227 0.000 1.082 98 I CB 2.446 40.570 38.000 0.207 0.000 1.264 98 I HN 0.742 9.138 8.210 0.310 0.000 0.429 99 Y N 7.299 127.640 120.300 0.068 0.000 2.361 99 Y HA 0.226 4.810 4.550 0.057 0.000 0.332 99 Y C -2.522 173.395 175.900 0.029 0.000 1.101 99 Y CA -1.874 56.250 58.100 0.040 0.000 1.137 99 Y CB 3.400 41.859 38.460 -0.002 0.000 1.207 99 Y HN 1.031 9.368 8.280 0.268 0.104 0.463 100 A N 6.296 128.778 122.820 -0.564 0.000 2.435 100 A HA 0.958 5.264 4.320 -0.256 -0.140 0.304 100 A C -1.929 175.335 177.584 -0.534 0.000 1.064 100 A CA -1.459 50.337 52.037 -0.402 0.000 0.727 100 A CB 3.758 22.628 19.000 -0.217 0.000 1.284 100 A HN 0.346 7.960 8.150 -0.893 0.000 0.415 101 T N 3.462 117.822 114.554 -0.324 0.000 2.933 101 T HA 0.717 5.016 4.350 -0.289 -0.122 0.305 101 T C -2.176 172.370 174.700 -0.257 0.000 1.092 101 T CA -0.468 61.480 62.100 -0.254 0.000 1.008 101 T CB 3.326 72.168 68.868 -0.042 0.000 1.102 101 T HN 1.034 8.982 8.240 -0.284 0.122 0.469 102 R N 5.076 125.420 120.500 -0.260 0.000 2.575 102 R HA 0.690 5.018 4.340 -0.183 -0.098 0.293 102 R C -2.760 173.436 176.300 -0.172 0.000 0.983 102 R CA -1.447 54.536 56.100 -0.196 0.000 0.887 102 R CB 3.694 33.893 30.300 -0.168 0.000 1.184 102 R HN 1.358 9.318 8.270 -0.306 0.126 0.445 103 V N 4.876 124.720 119.914 -0.116 0.000 2.495 103 V HA 0.542 4.715 4.120 -0.106 -0.116 0.298 103 V C -0.895 175.174 176.094 -0.042 0.000 1.031 103 V CA -1.335 60.915 62.300 -0.083 0.000 0.871 103 V CB 2.584 34.372 31.823 -0.058 0.000 0.988 103 V HN 0.130 8.262 8.190 -0.097 0.000 0.432 104 K N 7.122 127.504 120.400 -0.030 0.000 2.221 104 K HA 0.355 4.673 4.320 -0.004 0.000 0.243 104 K C -1.242 175.357 176.600 -0.003 0.000 0.968 104 K CA -2.703 53.578 56.287 -0.009 0.000 0.846 104 K CB 3.490 35.988 32.500 -0.003 0.000 1.141 104 K HN 1.021 9.133 8.250 -0.038 0.115 0.434 105 D N 5.128 125.530 120.400 0.004 0.000 2.950 105 D HA -0.255 4.391 4.640 0.009 0.000 0.265 105 D C 0.246 176.550 176.300 0.007 0.000 1.405 105 D CA 2.328 56.332 54.000 0.007 0.000 0.998 105 D CB -0.839 39.966 40.800 0.009 0.000 1.154 105 D HN 0.220 8.594 8.370 0.007 0.000 0.586 106 G N 2.027 110.831 108.800 0.007 0.000 2.176 106 G HA2 -0.421 3.545 3.960 0.011 0.000 0.253 106 G HA3 -0.421 3.545 3.960 0.010 0.000 0.253 106 G C -1.271 173.634 174.900 0.007 0.000 0.979 106 G CA -0.349 44.757 45.100 0.009 0.000 0.641 106 G HN 0.309 8.603 8.290 0.007 0.000 0.530 107 R N 0.596 121.096 120.500 0.000 0.000 2.564 107 R HA 0.399 4.740 4.340 0.002 0.000 0.284 107 R C -2.134 174.145 176.300 -0.034 0.000 1.031 107 R CA -0.867 55.230 56.100 -0.005 0.000 0.904 107 R CB 3.020 33.324 30.300 0.006 0.000 1.199 107 R HN 0.282 8.371 8.270 -0.003 0.179 0.443 108 T N 6.913 121.434 114.554 -0.055 0.000 2.771 108 T HA 0.162 4.424 4.350 -0.147 0.000 0.281 108 T C -1.546 173.023 174.700 -0.218 0.000 0.982 108 T CA -0.225 61.789 62.100 -0.143 0.000 0.978 108 T CB 1.164 69.952 68.868 -0.133 0.000 0.930 108 T HN 0.191 8.413 8.240 -0.030 0.000 0.447 109 L N 6.748 127.796 121.223 -0.292 0.000 2.346 109 L HA 0.432 4.658 4.340 -0.190 0.000 0.274 109 L C -2.477 174.128 176.870 -0.443 0.000 1.007 109 L CA -1.924 52.749 54.840 -0.278 0.000 0.818 109 L CB 3.865 45.821 42.059 -0.172 0.000 1.284 109 L HN 1.139 9.081 8.230 -0.275 0.123 0.424 110 H N 4.767 123.768 119.070 -0.114 0.000 2.569 110 H HA 0.446 4.934 4.556 -0.275 -0.096 0.357 110 H C -1.516 173.661 175.328 -0.251 0.000 1.153 110 H CA -0.714 55.217 56.048 -0.194 0.000 1.193 110 H CB 3.107 32.846 29.762 -0.038 0.000 1.602 110 H HN 0.404 8.653 8.280 -0.052 0.000 0.523 111 M N 0.872 120.315 119.600 -0.261 0.000 2.206 111 M HA 0.428 5.065 4.480 -0.113 -0.225 0.272 111 M C -1.605 174.560 176.300 -0.225 0.000 1.012 111 M CA -0.746 54.429 55.300 -0.209 0.000 0.986 111 M CB 3.511 35.960 32.600 -0.252 0.000 1.740 111 M HN 1.147 9.043 8.290 -0.453 0.122 0.472 112 M N 4.706 124.291 119.600 -0.025 0.000 2.367 112 M HA 0.297 4.802 4.480 0.041 0.000 0.339 112 M C -2.133 174.330 176.300 0.273 0.000 1.177 112 M CA -1.079 54.303 55.300 0.135 0.000 1.068 112 M CB 2.992 35.733 32.600 0.234 0.000 1.602 112 M HN 0.529 8.747 8.290 0.054 0.105 0.457 113 R N 0.920 121.623 120.500 0.338 0.000 2.707 113 R HA 0.367 4.922 4.340 0.161 -0.118 0.272 113 R C -2.629 173.848 176.300 0.294 0.000 1.011 113 R CA -0.563 55.686 56.100 0.249 0.000 0.893 113 R CB 4.911 35.301 30.300 0.151 0.000 1.233 113 R HN 0.401 8.877 8.270 0.343 0.000 0.464 114 L N 1.486 122.728 121.223 0.032 0.000 2.410 114 L HA 0.759 5.322 4.340 0.168 -0.123 0.270 114 L C -2.574 174.352 176.870 0.094 0.000 0.983 114 L CA -1.435 53.414 54.840 0.014 0.000 0.822 114 L CB 4.052 45.923 42.059 -0.313 0.000 1.285 114 L HN 0.005 8.068 8.230 -0.110 0.101 0.409 115 Y N 1.648 121.977 120.300 0.049 0.000 2.524 115 Y HA 0.948 5.746 4.550 0.123 -0.174 0.344 115 Y C -2.017 173.972 175.900 0.148 0.000 1.012 115 Y CA -3.369 54.798 58.100 0.110 0.000 1.068 115 Y CB 3.128 41.667 38.460 0.132 0.000 1.249 115 Y HN 0.813 9.031 8.280 -0.103 0.000 0.468 116 S N 1.274 117.152 115.700 0.296 0.000 2.568 116 S HA 0.422 4.939 4.470 0.077 0.000 0.302 116 S C 0.693 175.536 174.600 0.404 0.000 1.082 116 S CA -2.197 56.127 58.200 0.208 0.000 1.009 116 S CB 3.482 66.772 63.200 0.150 0.000 1.069 116 S HN 0.475 8.948 8.310 0.434 0.098 0.500 117 R N 2.097 122.778 120.500 0.302 0.000 2.241 117 R HA -0.277 4.456 4.340 0.655 0.000 0.224 117 R C -0.774 175.736 176.300 0.350 0.000 1.101 117 R CA 2.844 59.190 56.100 0.409 0.000 0.995 117 R CB 0.363 30.818 30.300 0.257 0.000 0.870 117 R HN 0.542 8.921 8.270 0.182 0.000 0.463 118 S N -6.884 108.901 115.700 0.142 0.000 2.685 118 S HA 0.328 4.543 4.470 -0.426 0.000 0.282 118 S C -2.525 171.744 174.600 -0.551 0.000 1.159 118 S CA -2.399 55.634 58.200 -0.278 0.000 0.833 118 S CB 2.270 65.361 63.200 -0.182 0.000 1.151 118 S HN -0.513 7.838 8.310 0.126 0.035 0.485 119 P HA 0.025 4.312 4.420 -0.222 0.000 0.231 119 P C -1.822 175.366 177.300 -0.187 0.000 1.756 119 P CA -0.115 62.664 63.100 -0.534 0.000 0.990 119 P CB -1.907 29.498 31.700 -0.492 0.000 1.973 120 E N -2.676 117.464 120.200 -0.099 0.000 2.313 120 E HA 0.211 4.541 4.350 -0.032 0.000 0.280 120 E C -1.297 175.302 176.600 -0.002 0.000 0.898 120 E CA -1.536 54.840 56.400 -0.041 0.000 0.803 120 E CB 1.577 31.247 29.700 -0.049 0.000 1.286 120 E HN 0.051 8.311 8.360 -0.073 0.056 0.401 121 V N 5.505 125.419 119.914 0.000 0.000 2.583 121 V HA -0.060 4.062 4.120 0.003 0.000 0.287 121 V C -0.116 175.976 176.094 -0.004 0.000 1.051 121 V CA 0.245 62.542 62.300 -0.005 0.000 1.010 121 V CB 0.575 32.385 31.823 -0.021 0.000 0.988 121 V HN 0.335 8.523 8.190 -0.003 0.000 0.478 122 S N 6.170 121.869 115.700 -0.002 0.000 2.549 122 S HA 0.559 5.037 4.470 0.013 0.000 0.297 122 S C -0.449 174.130 174.600 -0.036 0.000 1.115 122 S CA -3.264 54.942 58.200 0.009 0.000 1.059 122 S CB 1.144 64.389 63.200 0.075 0.000 1.046 122 S HN -0.109 8.197 8.310 -0.007 0.000 0.506 123 P HA -0.217 4.178 4.420 -0.042 0.000 0.215 123 P C 1.159 178.409 177.300 -0.083 0.000 1.153 123 P CA 2.535 65.613 63.100 -0.037 0.000 0.853 123 P CB -0.229 31.466 31.700 -0.008 0.000 0.788 124 A N -2.661 120.121 122.820 -0.064 0.000 1.883 124 A HA -0.221 4.054 4.320 -0.075 0.000 0.217 124 A C 2.034 179.251 177.584 -0.611 0.000 1.186 124 A CA 3.205 55.167 52.037 -0.126 0.000 0.624 124 A CB -0.993 18.130 19.000 0.206 0.000 0.822 124 A HN 0.390 8.544 8.150 0.008 0.000 0.444 125 A N -2.494 119.841 122.820 -0.808 0.000 1.933 125 A HA -0.306 2.780 4.320 -2.056 0.000 0.218 125 A C 2.149 179.475 177.584 -0.429 0.000 1.175 125 A CA 2.999 54.416 52.037 -1.032 0.000 0.628 125 A CB -0.805 17.934 19.000 -0.435 0.000 0.814 125 A HN -0.425 7.500 8.150 -0.375 0.000 0.444 126 T N 2.344 116.750 114.554 -0.246 0.000 2.674 126 T HA -0.452 3.844 4.350 -0.091 0.000 0.265 126 T C 1.875 176.532 174.700 -0.072 0.000 1.039 126 T CA 4.990 67.023 62.100 -0.112 0.000 1.150 126 T CB -0.109 68.716 68.868 -0.071 0.000 0.864 126 T HN -0.134 7.877 8.240 -0.222 0.095 0.427 127 A N 1.744 124.499 122.820 -0.108 0.000 1.902 127 A HA -0.262 4.034 4.320 -0.040 0.000 0.217 127 A C 2.062 179.590 177.584 -0.093 0.000 1.181 127 A CA 3.257 55.249 52.037 -0.075 0.000 0.623 127 A CB -0.861 18.102 19.000 -0.062 0.000 0.818 127 A HN 0.485 8.451 8.150 -0.134 0.104 0.443 128 I N -0.883 119.588 120.570 -0.166 0.000 2.142 128 I HA -0.418 3.700 4.170 -0.086 0.000 0.240 128 I C 1.679 177.744 176.117 -0.087 0.000 1.078 128 I CA 2.417 63.635 61.300 -0.136 0.000 1.343 128 I CB -1.242 36.625 38.000 -0.221 0.000 1.046 128 I HN 0.063 8.103 8.210 -0.282 0.000 0.405 129 F N 0.647 120.467 119.950 -0.217 0.000 2.161 129 F HA -0.503 3.940 4.527 -0.140 0.000 0.300 129 F C 1.512 177.180 175.800 -0.221 0.000 1.089 129 F CA 4.160 62.054 58.000 -0.176 0.000 1.282 129 F CB 0.194 39.102 39.000 -0.153 0.000 1.010 129 F HN 0.399 8.592 8.300 0.005 0.110 0.485 130 R N -1.095 119.365 120.500 -0.066 0.000 2.073 130 R HA -0.374 3.698 4.340 -0.447 0.000 0.229 130 R C 1.931 178.056 176.300 -0.292 0.000 1.120 130 R CA 3.592 59.550 56.100 -0.237 0.000 0.967 130 R CB -0.095 30.165 30.300 -0.066 0.000 0.862 130 R HN 0.162 8.439 8.270 0.019 0.004 0.436 131 K N -0.069 120.233 120.400 -0.165 0.000 2.044 131 K HA -0.347 3.923 4.320 -0.083 0.000 0.210 131 K C 2.731 179.229 176.600 -0.170 0.000 1.049 131 K CA 3.544 59.757 56.287 -0.124 0.000 0.927 131 K CB -0.240 32.212 32.500 -0.081 0.000 0.713 131 K HN 0.160 8.225 8.250 -0.120 0.113 0.443 132 L N -2.410 118.675 121.223 -0.231 0.000 2.056 132 L HA -0.310 3.923 4.340 -0.178 0.000 0.207 132 L C 1.906 178.584 176.870 -0.319 0.000 1.078 132 L CA 2.562 57.252 54.840 -0.251 0.000 0.749 132 L CB -0.361 41.531 42.059 -0.278 0.000 0.901 132 L HN -0.455 7.631 8.230 -0.240 0.000 0.433 133 A N -1.302 121.207 122.820 -0.518 0.000 1.908 133 A HA -0.379 3.663 4.320 -0.464 0.000 0.218 133 A C 2.012 179.362 177.584 -0.390 0.000 1.181 133 A CA 2.853 54.489 52.037 -0.670 0.000 0.627 133 A CB -0.836 17.405 19.000 -1.264 0.000 0.818 133 A HN -0.191 7.535 8.150 -0.592 0.068 0.445 134 G N -2.702 105.938 108.800 -0.266 0.000 2.421 134 G HA2 -0.322 4.043 3.960 0.675 0.000 0.217 134 G HA3 -0.322 3.738 3.960 0.166 0.000 0.217 134 G C 1.559 176.507 174.900 0.079 0.000 1.143 134 G CA 1.380 46.591 45.100 0.185 0.000 0.784 134 G HN 0.597 8.568 8.290 -0.363 0.102 0.541 135 E N 1.688 121.870 120.200 -0.029 0.000 2.204 135 E HA -0.214 4.126 4.350 -0.016 0.000 0.195 135 E C 1.069 177.653 176.600 -0.028 0.000 0.990 135 E CA 1.861 58.239 56.400 -0.035 0.000 0.821 135 E CB 0.049 29.705 29.700 -0.073 0.000 0.750 135 E HN -0.505 7.684 8.360 -0.094 0.114 0.477 136 R N -4.305 116.180 120.500 -0.025 0.000 2.426 136 R HA 0.093 4.413 4.340 -0.034 0.000 0.263 136 R C -1.159 175.168 176.300 0.044 0.000 0.961 136 R CA -0.873 55.218 56.100 -0.016 0.000 1.086 136 R CB -0.350 29.918 30.300 -0.054 0.000 1.186 136 R HN -0.809 7.295 8.270 -0.038 0.142 0.537 137 N N -3.967 114.781 118.700 0.079 0.000 2.735 137 N HA -0.443 4.389 4.740 0.076 -0.047 0.248 137 N C -0.678 174.891 175.510 0.100 0.000 1.083 137 N CA 0.984 54.080 53.050 0.075 0.000 0.703 137 N CB -1.768 36.735 38.487 0.026 0.000 1.005 137 N HN -0.043 8.200 8.380 0.077 0.184 0.550 138 Y N -2.582 117.703 120.300 -0.025 0.000 2.335 138 Y HA 0.058 4.605 4.550 -0.004 0.000 0.348 138 Y C 0.026 175.927 175.900 0.002 0.000 1.280 138 Y CA -0.794 57.300 58.100 -0.010 0.000 1.504 138 Y CB 1.082 39.532 38.460 -0.018 0.000 1.366 138 Y HN -0.346 8.205 8.280 0.458 0.004 0.621 139 T N -4.274 110.038 114.554 -0.402 0.000 2.907 139 T HA 0.142 4.109 4.350 -0.638 0.000 0.292 139 T C -0.128 174.332 174.700 -0.401 0.000 1.043 139 T CA -2.340 59.472 62.100 -0.480 0.000 1.003 139 T CB 3.243 72.001 68.868 -0.184 0.000 1.084 139 T HN -0.507 7.695 8.240 -0.064 0.000 0.483 140 D N 2.984 123.186 120.400 -0.330 0.000 2.126 140 D HA -0.411 4.223 4.640 -0.010 0.000 0.190 140 D C 1.831 178.145 176.300 0.024 0.000 1.001 140 D CA 3.544 57.489 54.000 -0.092 0.000 0.841 140 D CB -0.136 40.628 40.800 -0.061 0.000 0.949 140 D HN 0.416 8.590 8.370 -0.327 0.000 0.446 141 E N -2.629 117.570 120.200 -0.002 0.000 2.396 141 E HA -0.293 4.083 4.350 0.042 0.000 0.200 141 E C 0.775 177.418 176.600 0.072 0.000 1.023 141 E CA 1.750 58.169 56.400 0.030 0.000 0.857 141 E CB -0.604 29.098 29.700 0.003 0.000 0.775 141 E HN 0.200 8.536 8.360 -0.039 0.000 0.525 142 M N -2.242 117.414 119.600 0.093 0.000 2.447 142 M HA -0.134 4.419 4.480 0.122 0.000 0.264 142 M C -1.125 175.303 176.300 0.214 0.000 1.095 142 M CA 2.469 57.857 55.300 0.147 0.000 1.125 142 M CB 1.819 34.514 32.600 0.158 0.000 1.389 142 M HN -0.148 7.987 8.290 0.058 0.190 0.459 143 V N -1.937 118.136 119.914 0.265 0.000 2.732 143 V HA 0.373 4.801 4.120 0.299 -0.128 0.310 143 V C -1.979 174.229 176.094 0.190 0.000 1.053 143 V CA -1.805 60.672 62.300 0.296 0.000 0.957 143 V CB 2.355 34.431 31.823 0.421 0.000 1.018 143 V HN -0.268 7.944 8.190 0.254 0.131 0.452 144 A N 3.773 126.677 122.820 0.140 0.000 2.381 144 A HA 0.533 4.901 4.320 0.080 0.000 0.299 144 A C -2.088 175.499 177.584 0.005 0.000 1.049 144 A CA -1.088 50.993 52.037 0.074 0.000 0.715 144 A CB 3.132 22.177 19.000 0.074 0.000 1.222 144 A HN 1.099 9.227 8.150 0.146 0.109 0.428 145 M N 2.806 122.408 119.600 0.004 0.000 2.465 145 M HA 0.407 4.982 4.480 -0.074 -0.140 0.316 145 M C -0.936 175.359 176.300 -0.007 0.000 1.121 145 M CA -0.725 54.556 55.300 -0.031 0.000 0.934 145 M CB 3.318 35.896 32.600 -0.036 0.000 1.692 145 M HN 0.114 8.422 8.290 0.029 0.000 0.444 146 L N 3.575 124.791 121.223 -0.011 0.000 2.319 146 L HA 0.577 4.925 4.340 0.013 0.000 0.281 146 L C -2.234 174.640 176.870 0.006 0.000 1.005 146 L CA -3.999 50.846 54.840 0.008 0.000 0.828 146 L CB -0.389 41.684 42.059 0.022 0.000 1.227 146 L HN -0.057 8.157 8.230 -0.027 0.000 0.415 147 P HA 0.136 4.556 4.420 0.000 0.000 0.312 147 P C -0.185 177.120 177.300 0.008 0.000 1.307 147 P CA -0.982 62.121 63.100 0.005 0.000 0.738 147 P CB 0.984 32.688 31.700 0.007 0.000 1.422 148 R N -0.889 119.614 120.500 0.005 0.000 4.966 148 R HA -0.183 4.159 4.340 0.003 0.000 0.172 148 R C -0.618 175.688 176.300 0.009 0.000 2.262 148 R CA 1.264 57.367 56.100 0.005 0.000 1.794 148 R CB -2.866 27.435 30.300 0.002 0.000 1.291 148 R HN 0.272 8.544 8.270 0.004 0.000 0.803 149 Q N 0.063 119.872 119.800 0.015 0.000 2.189 149 Q HA 0.009 4.359 4.340 0.017 0.000 0.221 149 Q C -1.170 174.846 176.000 0.027 0.000 0.848 149 Q CA -0.695 55.120 55.803 0.020 0.000 1.007 149 Q CB 0.785 29.536 28.738 0.021 0.000 1.116 149 Q HN 0.222 8.426 8.270 0.017 0.076 0.481 150 E N -1.451 118.764 120.200 0.026 0.000 2.373 150 E HA -0.069 4.311 4.350 0.051 0.000 0.263 150 E C -0.799 175.821 176.600 0.033 0.000 1.073 150 E CA 0.011 56.433 56.400 0.037 0.000 0.894 150 E CB 0.237 29.955 29.700 0.031 0.000 1.008 150 E HN -0.342 7.967 8.360 0.017 0.061 0.420 151 E N 1.262 121.489 120.200 0.045 0.000 2.186 151 E HA -0.060 4.309 4.350 0.032 0.000 0.244 151 E C -1.544 175.085 176.600 0.048 0.000 1.089 151 E CA 0.499 56.922 56.400 0.039 0.000 1.667 151 E CB 0.954 30.673 29.700 0.031 0.000 3.574 151 E HN 0.459 8.855 8.360 0.060 0.000 1.014 152 c N 1.754 120.388 118.600 0.057 0.000 2.319 152 c HA 0.284 4.884 4.570 0.050 0.000 0.335 152 c C -0.923 173.218 174.090 0.085 0.000 1.274 152 c CA -0.754 55.610 56.329 0.059 0.000 1.806 152 c CB -0.649 41.893 42.510 0.052 0.000 2.329 152 c HN 0.082 8.347 8.230 0.058 0.000 0.524 153 T N 5.322 119.927 114.554 0.084 0.000 2.906 153 T HA 0.206 4.637 4.350 0.135 0.000 0.295 153 T C -1.577 173.157 174.700 0.057 0.000 1.075 153 T CA -1.996 60.170 62.100 0.111 0.000 1.005 153 T CB 2.264 71.231 68.868 0.165 0.000 1.136 153 T HN -0.150 8.129 8.240 0.065 0.000 0.498 154 V N 2.941 122.867 119.914 0.019 0.000 2.481 154 V HA 0.167 4.284 4.120 -0.005 0.000 0.286 154 V C -0.942 175.122 176.094 -0.049 0.000 1.042 154 V CA -0.894 61.390 62.300 -0.027 0.000 0.928 154 V CB 1.810 33.595 31.823 -0.064 0.000 0.986 154 V HN 0.214 8.406 8.190 0.004 0.000 0.462 155 D N 6.308 126.682 120.400 -0.044 0.000 2.357 155 D HA -0.045 4.576 4.640 -0.032 0.000 0.242 155 D C 0.078 176.322 176.300 -0.095 0.000 1.153 155 D CA 0.250 54.219 54.000 -0.052 0.000 0.918 155 D CB 1.880 42.656 40.800 -0.040 0.000 1.181 155 D HN 0.118 8.467 8.370 -0.035 0.000 0.435 156 E N 0.272 120.416 120.200 -0.093 0.000 2.290 156 E HA -0.039 4.212 4.350 -0.166 0.000 0.199 156 E C 0.036 176.568 176.600 -0.115 0.000 0.912 156 E CA 0.360 56.683 56.400 -0.129 0.000 0.924 156 E CB 1.458 31.080 29.700 -0.130 0.000 0.901 156 E HN 0.172 8.493 8.360 -0.066 0.000 0.487 157 V N 0.000 119.864 119.914 -0.083 0.000 2.409 157 V HA 0.000 4.068 4.120 -0.087 0.000 0.244 157 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 157 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 157 V HN 0.000 8.348 8.190 -0.067 -0.198 0.556