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 2klb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIGVFYVSEY GYSDRLAQAI INGITKTGVG VDVVDLGAAV DLQELRELVG DATA SEQUENCE RCTGLVIGMS PAASAASIQG ALSTILGSVN EKQAVGIFET GGGDDEPIDP DATA SEQUENCE LLSKFRNLGL TTAFPAIRIK QTPTENTYKL CEEAGTDLGQ WVTRDRLEHH DATA SEQUENCE HHHH 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 S HA 0.000 4.490 4.470 0.034 0.000 0.327 1 S C 0.000 174.626 174.600 0.044 0.000 1.055 1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1 S CB 0.000 63.212 63.200 0.019 0.000 0.593 2 I N -0.182 120.430 120.570 0.070 0.000 7.989 2 I HA -0.342 3.943 4.170 0.126 -0.039 0.126 2 I C -1.363 174.799 176.117 0.075 0.000 1.847 2 I CA 0.838 62.194 61.300 0.094 0.000 2.041 2 I CB -1.063 36.990 38.000 0.089 0.000 3.747 2 I HN 1.173 9.429 8.210 0.077 0.000 0.170 3 G N 6.621 115.475 108.800 0.091 0.000 2.393 3 G HA2 0.219 4.317 3.960 -0.045 0.000 0.311 3 G HA3 0.219 4.142 3.960 -0.061 0.000 0.311 3 G C -2.360 172.551 174.900 0.018 0.000 1.067 3 G CA -0.694 44.401 45.100 -0.009 0.000 1.000 3 G HN 0.666 8.924 8.290 0.139 0.116 0.422 4 V N 6.966 126.900 119.914 0.033 0.000 2.427 4 V HA 0.038 4.451 4.120 0.291 -0.119 0.268 4 V C -2.177 174.023 176.094 0.176 0.000 1.046 4 V CA -1.162 61.246 62.300 0.180 0.000 0.970 4 V CB 0.934 32.854 31.823 0.161 0.000 1.001 4 V HN 0.570 8.771 8.190 0.018 0.000 0.476 5 F N 9.238 129.330 119.950 0.235 0.000 2.413 5 F HA 0.780 5.638 4.527 0.095 -0.274 0.359 5 F C -0.547 175.392 175.800 0.233 0.000 1.122 5 F CA -1.265 56.830 58.000 0.159 0.000 1.160 5 F CB -0.458 38.587 39.000 0.074 0.000 1.146 5 F HN 0.660 9.247 8.300 0.659 0.108 0.514 6 Y N -0.022 120.386 120.300 0.179 0.000 2.805 6 Y HA 0.635 5.288 4.550 0.170 0.000 0.323 6 Y C -2.511 173.459 175.900 0.117 0.000 1.279 6 Y CA -3.099 55.092 58.100 0.152 0.000 1.103 6 Y CB 2.669 41.211 38.460 0.136 0.000 1.324 6 Y HN 0.921 9.122 8.280 -0.132 0.000 0.498 7 V N -1.245 118.813 119.914 0.240 0.000 2.409 7 V HA 0.214 4.319 4.120 -0.026 0.000 0.290 7 V C -0.364 175.870 176.094 0.234 0.000 1.017 7 V CA -1.057 61.320 62.300 0.128 0.000 0.841 7 V CB 1.313 33.230 31.823 0.157 0.000 1.003 7 V HN 0.173 8.606 8.190 0.405 0.000 0.426 8 S N 7.379 123.178 115.700 0.165 0.000 2.419 8 S HA -0.318 4.340 4.470 0.312 0.000 0.233 8 S C 0.399 175.078 174.600 0.131 0.000 1.016 8 S CA 2.791 61.115 58.200 0.206 0.000 0.974 8 S CB 0.470 63.760 63.200 0.149 0.000 0.786 8 S HN 0.404 8.998 8.310 0.014 -0.276 0.492 9 E N -0.729 119.539 120.200 0.112 0.000 2.083 9 E HA -0.105 4.284 4.350 0.064 0.000 0.193 9 E C -0.743 175.920 176.600 0.105 0.000 0.950 9 E CA 1.038 57.494 56.400 0.093 0.000 0.849 9 E CB 0.217 29.973 29.700 0.093 0.000 0.827 9 E HN -0.028 8.360 8.360 0.111 0.039 0.465 10 Y N 0.850 121.157 120.300 0.012 0.000 2.465 10 Y HA -0.132 4.408 4.550 -0.016 0.000 0.331 10 Y C 0.268 176.170 175.900 0.003 0.000 1.102 10 Y CA 0.988 59.088 58.100 0.001 0.000 1.358 10 Y CB 0.386 38.852 38.460 0.010 0.000 1.213 10 Y HN -0.248 8.186 8.280 0.257 0.000 0.525 11 G N 5.782 114.353 108.800 -0.381 0.000 2.633 11 G HA2 -0.402 3.283 3.960 -0.459 0.000 0.263 11 G HA3 -0.402 3.467 3.960 -0.151 0.000 0.263 11 G C -0.805 173.983 174.900 -0.187 0.000 1.310 11 G CA 0.314 45.235 45.100 -0.299 0.000 0.914 11 G HN 0.162 8.090 8.290 -0.602 0.000 0.569 12 Y N -1.164 119.143 120.300 0.012 0.000 2.471 12 Y HA 0.162 4.753 4.550 0.067 0.000 0.286 12 Y C 1.342 177.259 175.900 0.029 0.000 1.188 12 Y CA -0.127 57.996 58.100 0.039 0.000 1.286 12 Y CB -0.938 37.546 38.460 0.040 0.000 1.072 12 Y HN 0.239 8.695 8.280 0.294 0.000 0.517 13 S N 1.496 117.318 115.700 0.204 0.000 2.380 13 S HA -0.490 4.113 4.470 0.222 0.000 0.229 13 S C 1.605 176.324 174.600 0.199 0.000 1.043 13 S CA 4.290 62.627 58.200 0.229 0.000 1.038 13 S CB -0.088 63.279 63.200 0.278 0.000 0.872 13 S HN -0.462 7.856 8.310 0.180 0.100 0.456 14 D N -0.421 120.104 120.400 0.208 0.000 2.117 14 D HA -0.234 4.377 4.640 -0.048 0.000 0.198 14 D C 2.153 178.420 176.300 -0.054 0.000 0.982 14 D CA 3.161 57.214 54.000 0.090 0.000 0.828 14 D CB -0.832 40.090 40.800 0.202 0.000 0.967 14 D HN -0.277 8.208 8.370 0.214 0.013 0.464 15 R N -0.420 120.123 120.500 0.072 0.000 2.092 15 R HA -0.137 4.263 4.340 0.101 0.000 0.231 15 R C 2.653 178.981 176.300 0.047 0.000 1.119 15 R CA 1.676 57.860 56.100 0.141 0.000 0.970 15 R CB -0.788 29.732 30.300 0.366 0.000 0.864 15 R HN -0.522 7.749 8.270 0.131 0.078 0.440 16 L N -0.908 120.231 121.223 -0.139 0.000 2.046 16 L HA -0.333 3.720 4.340 -0.478 0.000 0.208 16 L C 1.899 178.644 176.870 -0.208 0.000 1.077 16 L CA 3.048 57.708 54.840 -0.301 0.000 0.747 16 L CB -0.833 41.082 42.059 -0.241 0.000 0.896 16 L HN 0.313 8.502 8.230 -0.068 0.000 0.432 17 A N -1.888 120.811 122.820 -0.202 0.000 1.933 17 A HA -0.434 3.762 4.320 -0.206 0.000 0.218 17 A C 1.802 179.230 177.584 -0.259 0.000 1.175 17 A CA 3.125 54.978 52.037 -0.306 0.000 0.628 17 A CB -1.064 17.465 19.000 -0.785 0.000 0.814 17 A HN 0.055 8.108 8.150 -0.162 0.000 0.444 18 Q N -0.528 119.149 119.800 -0.206 0.000 2.096 18 Q HA -0.373 3.888 4.340 -0.132 0.000 0.204 18 Q C 2.093 178.057 176.000 -0.060 0.000 0.982 18 Q CA 3.127 58.864 55.803 -0.110 0.000 0.850 18 Q CB -0.175 28.537 28.738 -0.044 0.000 0.901 18 Q HN -0.043 8.023 8.270 -0.207 0.079 0.422 19 A N -0.515 122.288 122.820 -0.029 0.000 1.908 19 A HA -0.293 4.035 4.320 0.013 0.000 0.218 19 A C 2.287 179.834 177.584 -0.063 0.000 1.181 19 A CA 3.057 55.088 52.037 -0.009 0.000 0.627 19 A CB -0.643 18.385 19.000 0.046 0.000 0.818 19 A HN -0.355 7.785 8.150 -0.017 0.000 0.445 20 I N -1.379 119.125 120.570 -0.110 0.000 2.133 20 I HA -0.519 3.588 4.170 -0.104 0.000 0.238 20 I C 1.873 177.948 176.117 -0.070 0.000 1.074 20 I CA 4.330 65.565 61.300 -0.108 0.000 1.342 20 I CB 0.166 38.084 38.000 -0.136 0.000 1.053 20 I HN -0.627 7.422 8.210 -0.139 0.077 0.404 21 I N 0.117 120.642 120.570 -0.075 0.000 2.179 21 I HA -0.640 3.508 4.170 -0.038 0.000 0.242 21 I C 1.179 177.272 176.117 -0.041 0.000 1.088 21 I CA 4.164 65.432 61.300 -0.053 0.000 1.357 21 I CB 0.236 38.197 38.000 -0.064 0.000 1.051 21 I HN 0.326 8.474 8.210 -0.103 0.000 0.409 22 N N -0.649 118.025 118.700 -0.042 0.000 2.188 22 N HA -0.164 4.560 4.740 -0.026 0.000 0.184 22 N C 2.530 178.023 175.510 -0.028 0.000 1.018 22 N CA 3.393 56.425 53.050 -0.030 0.000 0.858 22 N CB -0.065 38.407 38.487 -0.026 0.000 0.989 22 N HN 0.195 8.544 8.380 -0.052 0.000 0.426 23 G N -0.454 108.327 108.800 -0.032 0.000 2.442 23 G HA2 -0.279 3.665 3.960 -0.027 0.000 0.219 23 G HA3 -0.279 3.723 3.960 -0.035 -0.063 0.219 23 G C 1.169 176.053 174.900 -0.027 0.000 1.141 23 G CA 2.079 47.161 45.100 -0.030 0.000 0.763 23 G HN -0.278 7.990 8.290 -0.037 0.000 0.554 24 I N 1.324 121.878 120.570 -0.027 0.000 2.480 24 I HA -0.274 3.884 4.170 -0.020 0.000 0.251 24 I C 1.474 177.579 176.117 -0.020 0.000 1.124 24 I CA 2.964 64.252 61.300 -0.021 0.000 1.444 24 I CB -0.021 37.970 38.000 -0.014 0.000 1.098 24 I HN -0.378 7.803 8.210 -0.031 0.010 0.428 25 T N 0.217 114.759 114.554 -0.020 0.000 2.821 25 T HA -0.394 3.945 4.350 -0.017 0.000 0.267 25 T C 1.862 176.550 174.700 -0.019 0.000 1.046 25 T CA 3.950 66.039 62.100 -0.018 0.000 1.139 25 T CB -0.331 68.527 68.868 -0.017 0.000 0.871 25 T HN 0.294 8.521 8.240 -0.022 0.000 0.454 26 K N 1.296 121.685 120.400 -0.020 0.000 2.063 26 K HA -0.252 4.057 4.320 -0.017 0.000 0.208 26 K C 1.732 178.320 176.600 -0.021 0.000 1.048 26 K CA 2.555 58.830 56.287 -0.019 0.000 0.928 26 K CB -0.550 31.938 32.500 -0.020 0.000 0.713 26 K HN 0.044 8.173 8.250 -0.021 0.109 0.442 27 T N -2.194 112.346 114.554 -0.023 0.000 2.746 27 T HA -0.202 4.133 4.350 -0.025 0.000 0.267 27 T C 0.209 174.891 174.700 -0.029 0.000 1.039 27 T CA 2.113 64.197 62.100 -0.026 0.000 1.142 27 T CB 0.646 69.499 68.868 -0.026 0.000 0.866 27 T HN -0.678 7.548 8.240 -0.023 0.000 0.444 28 G N -0.596 108.187 108.800 -0.027 0.000 2.867 28 G HA2 -0.199 3.832 3.960 -0.025 0.000 0.182 28 G HA3 -0.199 3.741 3.960 -0.034 0.000 0.182 28 G C -1.445 173.435 174.900 -0.032 0.000 1.029 28 G CA 0.102 45.184 45.100 -0.030 0.000 1.093 28 G HN -0.354 7.846 8.290 -0.024 0.075 0.585 29 V N 0.821 120.720 119.914 -0.025 0.000 3.889 29 V HA 0.136 4.238 4.120 -0.030 0.000 0.184 29 V C -0.284 175.801 176.094 -0.015 0.000 1.311 29 V CA -0.622 61.664 62.300 -0.023 0.000 1.277 29 V CB 1.913 33.725 31.823 -0.018 0.000 1.364 29 V HN -0.640 7.537 8.190 -0.021 0.000 0.567 30 G N 0.523 109.317 108.800 -0.011 0.000 3.435 30 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.683 30 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.683 30 G C -1.736 173.164 174.900 -0.000 0.000 1.189 30 G CA -0.310 44.786 45.100 -0.007 0.000 1.069 30 G HN -0.158 8.125 8.290 -0.011 0.000 0.508 31 V N 2.508 122.422 119.914 -0.001 0.000 2.547 31 V HA 0.600 5.072 4.120 0.013 -0.344 0.299 31 V C -0.593 175.504 176.094 0.005 0.000 1.040 31 V CA -2.068 60.235 62.300 0.005 0.000 0.913 31 V CB 2.685 34.508 31.823 -0.001 0.000 0.992 31 V HN -0.050 8.137 8.190 -0.006 0.000 0.449 32 D N 5.732 126.136 120.400 0.007 0.000 2.225 32 D HA 0.285 4.925 4.640 -0.000 0.000 0.249 32 D C -0.992 175.307 176.300 -0.002 0.000 1.052 32 D CA -0.326 53.671 54.000 -0.005 0.000 0.909 32 D CB 1.929 42.717 40.800 -0.020 0.000 1.186 32 D HN 0.317 8.593 8.370 0.014 0.103 0.431 33 V N -4.117 115.807 119.914 0.017 0.000 2.495 33 V HA 0.617 4.974 4.120 0.201 -0.117 0.298 33 V C -1.396 174.681 176.094 -0.029 0.000 1.031 33 V CA -1.989 60.388 62.300 0.128 0.000 0.871 33 V CB 1.997 33.971 31.823 0.252 0.000 0.988 33 V HN 0.059 8.252 8.190 0.005 0.000 0.432 34 V N 4.793 124.611 119.914 -0.161 0.000 2.668 34 V HA 0.315 4.458 4.120 -0.268 -0.184 0.304 34 V C -1.468 174.330 176.094 -0.493 0.000 1.071 34 V CA -1.473 60.600 62.300 -0.378 0.000 0.894 34 V CB 4.016 35.416 31.823 -0.705 0.000 1.008 34 V HN 0.717 8.903 8.190 -0.007 0.000 0.425 35 D N 8.131 128.255 120.400 -0.461 0.000 2.422 35 D HA 0.427 4.848 4.640 -0.766 -0.240 0.227 35 D C 1.358 177.565 176.300 -0.154 0.000 1.190 35 D CA 0.717 54.437 54.000 -0.468 0.000 0.905 35 D CB 0.262 40.842 40.800 -0.367 0.000 1.034 35 D HN 0.359 8.532 8.370 -0.328 0.000 0.507 36 L N 2.840 124.044 121.223 -0.033 0.000 2.275 36 L HA 0.043 4.461 4.340 0.131 0.000 0.215 36 L C 0.173 177.048 176.870 0.009 0.000 1.119 36 L CA 1.026 55.917 54.840 0.085 0.000 0.790 36 L CB -0.582 41.577 42.059 0.166 0.000 0.919 36 L HN 0.155 8.428 8.230 -0.060 -0.079 0.443 37 G N -4.792 103.993 108.800 -0.025 0.000 3.690 37 G HA2 0.194 4.132 3.960 -0.037 0.000 0.283 37 G HA3 0.194 4.140 3.960 -0.023 0.000 0.283 37 G C -1.465 173.415 174.900 -0.033 0.000 1.057 37 G CA -0.544 44.537 45.100 -0.031 0.000 0.821 37 G HN -0.648 7.572 8.290 -0.049 0.041 0.526 38 A N -0.602 122.191 122.820 -0.045 0.000 1.703 38 A HA 0.132 4.437 4.320 -0.025 0.000 0.152 38 A C -1.296 176.264 177.584 -0.040 0.000 1.447 38 A CA 1.243 53.257 52.037 -0.039 0.000 1.675 38 A CB -0.273 18.702 19.000 -0.042 0.000 1.582 38 A HN -0.645 7.409 8.150 -0.054 0.063 0.983 39 A N 1.058 123.841 122.820 -0.062 0.000 2.359 39 A HA 0.092 4.392 4.320 -0.033 0.000 0.240 39 A C -0.031 177.533 177.584 -0.033 0.000 1.306 39 A CA -0.632 51.376 52.037 -0.049 0.000 0.898 39 A CB -0.867 18.093 19.000 -0.067 0.000 0.956 39 A HN 0.031 8.123 8.150 -0.096 0.000 0.497 40 V N -5.094 114.808 119.914 -0.020 0.000 2.450 40 V HA -0.222 3.908 4.120 0.018 0.000 0.264 40 V C -1.307 174.790 176.094 0.004 0.000 0.996 40 V CA 0.960 63.262 62.300 0.004 0.000 1.138 40 V CB -1.152 30.678 31.823 0.011 0.000 1.051 40 V HN -0.462 7.606 8.190 -0.025 0.107 0.470 41 D N 7.003 127.407 120.400 0.007 0.000 2.626 41 D HA 0.079 4.722 4.640 0.006 0.000 0.278 41 D C -0.403 175.905 176.300 0.013 0.000 1.211 41 D CA -1.143 52.861 54.000 0.006 0.000 0.903 41 D CB 3.453 44.252 40.800 -0.001 0.000 1.408 41 D HN -0.440 7.936 8.370 0.009 0.000 0.454 42 L N 0.870 122.100 121.223 0.011 0.000 2.081 42 L HA -0.329 4.023 4.340 0.019 0.000 0.212 42 L C 0.948 177.826 176.870 0.013 0.000 1.080 42 L CA 3.064 57.912 54.840 0.014 0.000 0.754 42 L CB -0.002 42.062 42.059 0.010 0.000 0.893 42 L HN 0.298 8.533 8.230 0.007 0.000 0.433 43 Q N -2.622 117.182 119.800 0.007 0.000 2.135 43 Q HA -0.413 3.930 4.340 0.005 0.000 0.204 43 Q C 2.422 178.423 176.000 0.001 0.000 0.981 43 Q CA 3.272 59.077 55.803 0.003 0.000 0.856 43 Q CB -0.455 28.282 28.738 -0.002 0.000 0.902 43 Q HN -0.406 8.101 8.270 0.005 -0.234 0.425 44 E N -0.466 119.735 120.200 0.001 0.000 2.047 44 E HA -0.225 4.107 4.350 -0.029 0.000 0.191 44 E C 2.295 178.913 176.600 0.030 0.000 0.987 44 E CA 2.105 58.502 56.400 -0.004 0.000 0.799 44 E CB -0.414 29.285 29.700 -0.001 0.000 0.752 44 E HN -0.548 7.708 8.360 0.003 0.106 0.449 45 L N -0.867 120.386 121.223 0.050 0.000 2.083 45 L HA -0.378 4.023 4.340 0.102 0.000 0.209 45 L C 2.153 179.052 176.870 0.048 0.000 1.083 45 L CA 3.176 58.056 54.840 0.066 0.000 0.752 45 L CB -0.617 41.474 42.059 0.053 0.000 0.899 45 L HN -0.679 7.576 8.230 0.042 0.000 0.433 46 R N -1.071 119.447 120.500 0.030 0.000 2.083 46 R HA -0.420 3.935 4.340 0.025 0.000 0.237 46 R C 2.259 178.573 176.300 0.024 0.000 1.137 46 R CA 3.437 59.551 56.100 0.023 0.000 0.951 46 R CB -0.451 29.858 30.300 0.015 0.000 0.851 46 R HN 0.263 8.536 8.270 0.025 0.012 0.434 47 E N -0.893 119.318 120.200 0.017 0.000 2.106 47 E HA -0.225 4.133 4.350 0.012 0.000 0.192 47 E C 2.308 178.925 176.600 0.029 0.000 0.984 47 E CA 2.464 58.872 56.400 0.012 0.000 0.806 47 E CB -0.530 29.164 29.700 -0.009 0.000 0.750 47 E HN -0.774 7.593 8.360 0.013 0.000 0.458 48 L N -0.481 120.772 121.223 0.050 0.000 2.127 48 L HA -0.312 4.089 4.340 0.102 0.000 0.211 48 L C 0.995 177.915 176.870 0.083 0.000 1.089 48 L CA 2.986 57.884 54.840 0.098 0.000 0.757 48 L CB -0.277 41.882 42.059 0.167 0.000 0.899 48 L HN -0.194 7.991 8.230 0.047 0.073 0.434 49 V N -2.554 117.395 119.914 0.059 0.000 2.261 49 V HA -0.491 3.660 4.120 0.052 0.000 0.246 49 V C 1.942 178.061 176.094 0.042 0.000 1.047 49 V CA 4.643 66.972 62.300 0.047 0.000 1.015 49 V CB -0.534 31.309 31.823 0.034 0.000 0.642 49 V HN -0.575 7.521 8.190 0.053 0.126 0.446 50 G N -2.832 105.989 108.800 0.035 0.000 2.403 50 G HA2 -0.196 3.780 3.960 0.026 0.000 0.216 50 G HA3 -0.196 3.778 3.960 0.022 0.000 0.216 50 G C 1.236 176.157 174.900 0.034 0.000 1.154 50 G CA 1.507 46.624 45.100 0.029 0.000 0.784 50 G HN -0.658 7.651 8.290 0.032 0.000 0.538 51 R N -0.659 119.866 120.500 0.041 0.000 2.334 51 R HA 0.254 4.618 4.340 0.040 0.000 0.220 51 R C 0.750 177.096 176.300 0.077 0.000 0.917 51 R CA -1.941 54.188 56.100 0.049 0.000 1.073 51 R CB -1.325 28.998 30.300 0.038 0.000 1.056 51 R HN 0.153 8.447 8.270 0.041 0.000 0.506 52 C N -3.395 115.954 119.300 0.081 0.000 2.402 52 C HA -0.250 4.302 4.460 0.128 -0.015 0.301 52 C C 0.911 175.968 174.990 0.111 0.000 1.455 52 C CA 1.354 60.433 59.018 0.102 0.000 1.787 52 C CB -0.992 26.796 27.740 0.081 0.000 1.726 52 C HN -0.659 7.518 8.230 0.066 0.092 0.565 53 T N -3.475 111.138 114.554 0.098 0.000 3.007 53 T HA -0.261 4.157 4.350 0.114 0.000 0.270 53 T C 0.307 175.106 174.700 0.166 0.000 1.107 53 T CA 1.778 63.945 62.100 0.111 0.000 1.118 53 T CB 0.145 69.055 68.868 0.069 0.000 0.889 53 T HN -0.276 7.914 8.240 0.079 0.098 0.506 54 G N -0.130 108.767 108.800 0.163 0.000 2.768 54 G HA2 0.508 4.716 3.960 0.215 0.000 0.297 54 G HA3 0.508 4.580 3.960 0.187 0.000 0.297 54 G C -3.135 171.887 174.900 0.202 0.000 1.430 54 G CA 0.398 45.613 45.100 0.192 0.000 1.030 54 G HN -0.569 7.761 8.290 0.142 0.045 0.553 55 L N 2.683 124.041 121.223 0.225 0.000 2.333 55 L HA 0.686 5.389 4.340 0.381 -0.134 0.263 55 L C -1.145 175.889 176.870 0.274 0.000 1.014 55 L CA -0.716 54.315 54.840 0.318 0.000 0.820 55 L CB 4.972 47.224 42.059 0.322 0.000 1.352 55 L HN 0.866 9.097 8.230 0.197 0.117 0.421 56 V N 0.708 120.852 119.914 0.384 0.000 2.612 56 V HA 0.406 4.858 4.120 0.234 -0.192 0.301 56 V C -1.930 174.389 176.094 0.374 0.000 1.059 56 V CA -0.630 61.867 62.300 0.328 0.000 0.886 56 V CB 2.832 34.841 31.823 0.309 0.000 1.007 56 V HN 0.770 9.316 8.190 0.594 0.000 0.426 57 I N 5.586 126.251 120.570 0.158 0.000 2.465 57 I HA 0.410 4.645 4.170 0.109 0.000 0.291 57 I C -0.363 175.553 176.117 -0.334 0.000 1.014 57 I CA -1.662 59.623 61.300 -0.026 0.000 1.093 57 I CB 2.856 40.738 38.000 -0.197 0.000 1.267 57 I HN 0.311 8.464 8.210 0.107 0.121 0.431 58 G N 5.805 114.314 108.800 -0.485 0.000 3.229 58 G HA2 0.079 2.713 3.960 -2.410 0.000 0.165 58 G HA3 0.079 3.484 3.960 -0.924 0.000 0.165 58 G C -0.950 173.600 174.900 -0.584 0.000 1.753 58 G CA -0.312 44.103 45.100 -1.141 0.000 1.054 58 G HN -0.160 8.035 8.290 -0.158 0.000 0.544 59 M N -0.420 118.967 119.600 -0.354 0.000 2.227 59 M HA 0.158 4.512 4.480 -0.210 0.000 0.316 59 M C -0.742 175.488 176.300 -0.117 0.000 1.144 59 M CA -0.879 54.310 55.300 -0.184 0.000 1.121 59 M CB 1.095 33.648 32.600 -0.078 0.000 1.440 59 M HN -0.138 7.969 8.290 -0.305 0.000 0.473 60 S N -0.764 114.881 115.700 -0.091 0.000 2.505 60 S HA 0.460 4.886 4.470 -0.075 0.000 0.280 60 S C -1.787 172.778 174.600 -0.059 0.000 1.197 60 S CA -2.799 55.356 58.200 -0.074 0.000 1.138 60 S CB 0.019 63.174 63.200 -0.075 0.000 1.010 60 S HN 0.151 8.407 8.310 -0.090 0.000 0.480 61 P HA 0.238 4.623 4.420 -0.058 0.000 0.280 61 P C 0.610 177.836 177.300 -0.123 0.000 1.244 61 P CA -0.825 62.212 63.100 -0.104 0.000 0.784 61 P CB 1.179 32.746 31.700 -0.222 0.000 0.913 62 A N 5.949 128.709 122.820 -0.100 0.000 1.903 62 A HA -0.430 3.850 4.320 -0.067 0.000 0.219 62 A C 1.748 179.267 177.584 -0.107 0.000 1.191 62 A CA 3.268 55.255 52.037 -0.084 0.000 0.638 62 A CB -0.679 18.285 19.000 -0.059 0.000 0.823 62 A HN 0.734 8.836 8.150 -0.079 0.000 0.451 63 A N -3.599 119.126 122.820 -0.159 0.000 1.917 63 A HA -0.165 4.086 4.320 -0.115 0.000 0.219 63 A C 2.453 179.949 177.584 -0.145 0.000 1.182 63 A CA 2.840 54.778 52.037 -0.165 0.000 0.633 63 A CB -0.840 18.010 19.000 -0.251 0.000 0.819 63 A HN 0.326 8.363 8.150 -0.189 0.000 0.448 64 S N -1.419 114.180 115.700 -0.168 0.000 2.414 64 S HA -0.173 4.236 4.470 -0.101 0.000 0.227 64 S C 2.241 176.794 174.600 -0.078 0.000 1.022 64 S CA 2.400 60.530 58.200 -0.116 0.000 0.958 64 S CB 0.120 63.251 63.200 -0.115 0.000 0.797 64 S HN -0.600 7.486 8.310 -0.216 0.095 0.493 65 A N 1.750 124.523 122.820 -0.078 0.000 1.986 65 A HA -0.299 3.990 4.320 -0.053 0.000 0.220 65 A C 1.388 178.943 177.584 -0.047 0.000 1.171 65 A CA 2.922 54.925 52.037 -0.057 0.000 0.640 65 A CB -0.864 18.104 19.000 -0.055 0.000 0.811 65 A HN 0.302 8.309 8.150 -0.095 0.086 0.451 66 A N -3.657 119.133 122.820 -0.050 0.000 1.972 66 A HA -0.167 4.132 4.320 -0.035 0.000 0.219 66 A C 1.632 179.195 177.584 -0.034 0.000 1.169 66 A CA 2.588 54.602 52.037 -0.040 0.000 0.635 66 A CB -0.644 18.331 19.000 -0.041 0.000 0.810 66 A HN -0.519 7.578 8.150 -0.061 0.016 0.446 67 S N -2.713 112.965 115.700 -0.037 0.000 2.528 67 S HA 0.002 4.458 4.470 -0.023 0.000 0.219 67 S C 1.311 175.899 174.600 -0.020 0.000 0.985 67 S CA 2.068 60.252 58.200 -0.027 0.000 0.914 67 S CB 0.187 63.369 63.200 -0.029 0.000 0.776 67 S HN -0.426 7.723 8.310 -0.046 0.133 0.526 68 I N 1.072 121.627 120.570 -0.025 0.000 3.030 68 I HA -0.183 3.980 4.170 -0.012 0.000 0.270 68 I C 1.026 177.129 176.117 -0.023 0.000 1.211 68 I CA -0.220 61.066 61.300 -0.023 0.000 1.479 68 I CB -1.021 36.959 38.000 -0.034 0.000 1.105 68 I HN -0.666 7.355 8.210 -0.033 0.169 0.447 69 Q N -0.256 119.529 119.800 -0.024 0.000 2.096 69 Q HA -0.366 3.958 4.340 -0.027 0.000 0.208 69 Q C 2.656 178.644 176.000 -0.020 0.000 0.993 69 Q CA 3.411 59.199 55.803 -0.024 0.000 0.862 69 Q CB -1.152 27.572 28.738 -0.023 0.000 0.915 69 Q HN -0.438 7.779 8.270 -0.026 0.037 0.416 70 G N -3.034 105.757 108.800 -0.015 0.000 2.434 70 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.214 70 G HA3 -0.210 3.744 3.960 -0.008 0.000 0.214 70 G C 0.463 175.359 174.900 -0.008 0.000 1.202 70 G CA 0.815 45.908 45.100 -0.011 0.000 0.788 70 G HN 0.243 8.525 8.290 -0.015 0.000 0.539 71 A N 1.557 124.376 122.820 -0.002 0.000 1.940 71 A HA -0.328 4.000 4.320 0.013 0.000 0.219 71 A C 1.539 179.122 177.584 -0.003 0.000 1.176 71 A CA 2.389 54.431 52.037 0.009 0.000 0.631 71 A CB -0.629 18.387 19.000 0.026 0.000 0.814 71 A HN -0.162 7.986 8.150 -0.002 0.000 0.446 72 L N -2.721 118.491 121.223 -0.019 0.000 2.043 72 L HA -0.392 3.920 4.340 -0.046 0.000 0.212 72 L C 1.829 178.677 176.870 -0.037 0.000 1.075 72 L CA 3.367 58.184 54.840 -0.037 0.000 0.752 72 L CB -1.129 40.905 42.059 -0.042 0.000 0.891 72 L HN 0.482 8.681 8.230 -0.019 0.020 0.432 73 S N -1.426 114.257 115.700 -0.029 0.000 2.359 73 S HA -0.358 4.090 4.470 -0.037 0.000 0.224 73 S C 2.097 176.684 174.600 -0.021 0.000 1.035 73 S CA 3.704 61.887 58.200 -0.028 0.000 1.018 73 S CB -0.277 62.910 63.200 -0.021 0.000 0.876 73 S HN -0.456 7.834 8.310 -0.024 0.006 0.448 74 T N 4.824 119.373 114.554 -0.009 0.000 2.788 74 T HA -0.380 3.969 4.350 -0.002 0.000 0.268 74 T C 1.739 176.441 174.700 0.003 0.000 1.044 74 T CA 4.402 66.502 62.100 0.001 0.000 1.139 74 T CB -0.085 68.790 68.868 0.012 0.000 0.867 74 T HN -0.884 7.352 8.240 -0.007 0.000 0.454 75 I N 2.107 122.677 120.570 -0.000 0.000 2.163 75 I HA -0.469 3.717 4.170 0.027 0.000 0.243 75 I C 1.910 178.013 176.117 -0.023 0.000 1.085 75 I CA 4.120 65.420 61.300 -0.001 0.000 1.347 75 I CB -0.266 37.721 38.000 -0.023 0.000 1.044 75 I HN 0.020 8.154 8.210 -0.004 0.074 0.408 76 L N -4.751 116.444 121.223 -0.047 0.000 2.187 76 L HA -0.331 3.956 4.340 -0.088 0.000 0.213 76 L C 1.624 178.470 176.870 -0.040 0.000 1.100 76 L CA 2.166 56.968 54.840 -0.064 0.000 0.765 76 L CB -0.702 41.312 42.059 -0.075 0.000 0.904 76 L HN -0.179 8.022 8.230 -0.048 0.000 0.437 77 G N -4.790 103.997 108.800 -0.022 0.000 2.453 77 G HA2 -0.038 3.912 3.960 -0.016 0.000 0.215 77 G HA3 -0.038 3.917 3.960 -0.008 0.000 0.215 77 G C 0.029 174.929 174.900 -0.001 0.000 1.147 77 G CA 0.731 45.824 45.100 -0.012 0.000 0.802 77 G HN -0.478 7.659 8.290 -0.020 0.141 0.535 78 S N 1.819 117.524 115.700 0.008 0.000 2.341 78 S HA -0.079 4.404 4.470 0.021 0.000 0.216 78 S C 0.895 175.511 174.600 0.026 0.000 1.034 78 S CA 0.821 59.034 58.200 0.023 0.000 0.964 78 S CB 0.422 63.646 63.200 0.039 0.000 0.882 78 S HN -0.472 7.733 8.310 0.006 0.108 0.469 79 V N -0.106 119.823 119.914 0.025 0.000 2.843 79 V HA -0.127 4.023 4.120 0.050 0.000 0.305 79 V C -1.877 174.224 176.094 0.012 0.000 1.065 79 V CA 0.197 62.515 62.300 0.031 0.000 1.116 79 V CB 0.539 32.382 31.823 0.033 0.000 0.968 79 V HN -0.414 7.788 8.190 0.020 0.000 0.487 80 N N 1.473 120.189 118.700 0.026 0.000 3.449 80 N HA 0.100 4.840 4.740 -0.000 0.000 0.312 80 N C -1.037 174.495 175.510 0.037 0.000 1.557 80 N CA -0.705 52.355 53.050 0.018 0.000 0.864 80 N CB 1.657 40.153 38.487 0.015 0.000 1.799 80 N HN -0.531 7.876 8.380 0.045 0.000 0.554 81 E N -1.194 119.025 120.200 0.032 0.000 3.414 81 E HA -0.365 4.008 4.350 0.039 0.000 0.386 81 E C -1.258 175.380 176.600 0.064 0.000 1.447 81 E CA 2.647 59.076 56.400 0.048 0.000 1.430 81 E CB -0.703 29.032 29.700 0.060 0.000 1.533 81 E HN 0.475 8.846 8.360 0.020 0.000 0.423 82 K N -4.798 115.661 120.400 0.099 0.000 3.118 82 K HA 0.125 4.494 4.320 0.082 0.000 0.157 82 K C -1.061 175.650 176.600 0.185 0.000 1.043 82 K CA -0.446 55.913 56.287 0.121 0.000 1.073 82 K CB 0.365 32.947 32.500 0.138 0.000 0.685 82 K HN -0.211 8.105 8.250 0.110 0.000 0.390 83 Q N 0.503 120.410 119.800 0.179 0.000 2.722 83 Q HA -0.155 4.410 4.340 0.375 0.000 0.214 83 Q C -0.662 175.434 176.000 0.160 0.000 1.109 83 Q CA 0.948 56.895 55.803 0.240 0.000 1.066 83 Q CB 0.741 29.589 28.738 0.183 0.000 1.290 83 Q HN -0.809 7.542 8.270 0.135 0.000 0.620 84 A N -1.665 121.275 122.820 0.200 0.000 2.309 84 A HA 0.285 4.659 4.320 -0.141 -0.139 0.298 84 A C -1.562 176.072 177.584 0.083 0.000 1.165 84 A CA -1.029 51.039 52.037 0.053 0.000 0.821 84 A CB 1.122 20.215 19.000 0.155 0.000 1.102 84 A HN -0.132 8.198 8.150 0.301 0.000 0.500 85 V N -0.696 119.231 119.914 0.021 0.000 2.385 85 V HA 0.522 4.850 4.120 0.084 -0.158 0.277 85 V C -0.204 175.879 176.094 -0.019 0.000 1.012 85 V CA -1.977 60.340 62.300 0.027 0.000 0.832 85 V CB 0.719 32.555 31.823 0.022 0.000 1.028 85 V HN 0.638 8.686 8.190 -0.052 0.111 0.436 86 G N 7.025 115.860 108.800 0.058 0.000 2.778 86 G HA2 0.050 4.047 3.960 0.063 0.000 0.287 86 G HA3 0.050 4.104 3.960 0.157 0.000 0.287 86 G C -0.743 174.234 174.900 0.129 0.000 0.747 86 G CA -0.186 44.975 45.100 0.103 0.000 1.961 86 G HN 0.964 9.203 8.290 0.106 0.115 0.539 87 I N 6.609 127.171 120.570 -0.014 0.000 2.363 87 I HA 0.431 4.753 4.170 -0.172 -0.255 0.292 87 I C -0.951 175.178 176.117 0.021 0.000 1.075 87 I CA -2.154 59.080 61.300 -0.110 0.000 1.333 87 I CB -1.345 36.496 38.000 -0.266 0.000 1.415 87 I HN -0.410 7.727 8.210 -0.064 0.035 0.502 88 F N 4.699 124.617 119.950 -0.054 0.000 2.507 88 F HA 0.631 5.146 4.527 -0.019 0.000 0.325 88 F C -1.278 174.506 175.800 -0.026 0.000 1.116 88 F CA -2.955 55.034 58.000 -0.018 0.000 0.930 88 F CB 2.675 41.686 39.000 0.019 0.000 1.146 88 F HN -0.149 7.910 8.300 -0.402 0.000 0.447 89 E N 3.512 123.751 120.200 0.065 0.000 2.338 89 E HA -0.002 4.291 4.350 -0.095 0.000 0.272 89 E C -0.725 175.935 176.600 0.101 0.000 1.029 89 E CA 0.457 56.858 56.400 0.001 0.000 0.872 89 E CB 0.971 30.664 29.700 -0.012 0.000 1.015 89 E HN 0.427 8.854 8.360 0.111 0.000 0.417 90 T N 4.067 118.646 114.554 0.041 0.000 3.416 90 T HA 0.100 4.515 4.350 0.107 0.000 0.298 90 T C -2.105 172.630 174.700 0.058 0.000 0.874 90 T CA -0.545 61.609 62.100 0.090 0.000 0.901 90 T CB 0.654 69.623 68.868 0.168 0.000 1.215 90 T HN -0.016 8.212 8.240 -0.020 0.000 0.677 91 G N -0.025 108.794 108.800 0.031 0.000 2.267 91 G HA2 0.257 4.326 3.960 0.051 0.000 0.285 91 G HA3 0.257 4.253 3.960 0.059 0.000 0.285 91 G C -1.713 173.201 174.900 0.024 0.000 1.323 91 G CA 0.776 45.901 45.100 0.042 0.000 1.306 91 G HN -0.490 8.143 8.290 0.006 -0.339 0.617 92 G N 2.066 110.881 108.800 0.024 0.000 2.852 92 G HA2 -0.151 3.810 3.960 0.001 0.000 0.280 92 G HA3 -0.151 3.894 3.960 0.013 -0.077 0.280 92 G C -0.569 174.342 174.900 0.018 0.000 0.731 92 G CA 0.132 45.240 45.100 0.013 0.000 2.037 92 G HN -0.039 8.242 8.290 0.030 0.027 0.560 93 G N 2.658 111.467 108.800 0.015 0.000 3.714 93 G HA2 0.066 4.034 3.960 0.012 0.000 0.259 93 G HA3 0.066 4.197 3.960 0.035 -0.149 0.259 93 G C -2.073 172.832 174.900 0.009 0.000 3.894 93 G CA -0.457 44.655 45.100 0.019 0.000 0.498 93 G HN -0.514 7.750 8.290 0.005 0.029 0.258 94 D N 0.637 121.032 120.400 -0.008 0.000 2.539 94 D HA 0.563 5.356 4.640 -0.024 -0.167 0.276 94 D C -1.151 175.136 176.300 -0.021 0.000 1.206 94 D CA -1.416 52.571 54.000 -0.022 0.000 1.081 94 D CB 1.862 42.641 40.800 -0.034 0.000 1.142 94 D HN -0.486 7.878 8.370 -0.010 0.000 0.595 95 D N -0.802 119.581 120.400 -0.028 0.000 2.362 95 D HA 0.289 4.916 4.640 -0.022 0.000 0.247 95 D C 0.713 176.999 176.300 -0.024 0.000 1.050 95 D CA -1.302 52.682 54.000 -0.026 0.000 0.839 95 D CB 2.982 43.763 40.800 -0.033 0.000 1.283 95 D HN -0.033 8.317 8.370 -0.034 0.000 0.477 96 E N 4.729 124.918 120.200 -0.020 0.000 2.086 96 E HA -0.314 4.026 4.350 -0.017 0.000 0.200 96 E C -0.457 176.133 176.600 -0.017 0.000 1.012 96 E CA 4.719 61.109 56.400 -0.017 0.000 0.812 96 E CB -1.508 28.183 29.700 -0.015 0.000 0.743 96 E HN 0.535 8.883 8.360 -0.018 0.000 0.453 97 P HA -0.222 4.188 4.420 -0.015 0.000 0.224 97 P C 1.027 178.320 177.300 -0.011 0.000 1.142 97 P CA 1.888 64.978 63.100 -0.016 0.000 0.778 97 P CB -0.613 31.075 31.700 -0.020 0.000 0.764 98 I N -1.533 119.029 120.570 -0.013 0.000 2.226 98 I HA -0.475 3.696 4.170 0.002 0.000 0.245 98 I C 0.580 176.703 176.117 0.010 0.000 1.100 98 I CA 2.261 63.558 61.300 -0.006 0.000 1.374 98 I CB 0.071 38.056 38.000 -0.026 0.000 1.057 98 I HN 0.078 8.198 8.210 -0.019 0.079 0.413 99 D N -0.097 120.302 120.400 -0.001 0.000 2.092 99 D HA -0.182 4.462 4.640 0.007 0.000 0.193 99 D C -0.536 175.772 176.300 0.013 0.000 0.994 99 D CA 5.818 59.820 54.000 0.004 0.000 0.828 99 D CB -2.620 38.177 40.800 -0.006 0.000 0.963 99 D HN -0.380 7.984 8.370 -0.009 0.000 0.450 100 P HA -0.187 4.227 4.420 -0.009 0.000 0.216 100 P C 1.441 178.739 177.300 -0.004 0.000 1.154 100 P CA 2.733 65.830 63.100 -0.006 0.000 0.865 100 P CB -0.265 31.427 31.700 -0.014 0.000 0.789 101 L N -4.011 117.224 121.223 0.019 0.000 2.072 101 L HA -0.213 4.097 4.340 -0.050 0.000 0.205 101 L C 1.960 178.932 176.870 0.170 0.000 1.079 101 L CA 2.844 57.709 54.840 0.041 0.000 0.752 101 L CB -0.424 41.690 42.059 0.093 0.000 0.906 101 L HN -0.926 7.227 8.230 0.021 0.090 0.436 102 L N -1.606 119.742 121.223 0.208 0.000 2.079 102 L HA -0.537 4.115 4.340 0.519 0.000 0.210 102 L C 2.270 179.244 176.870 0.172 0.000 1.081 102 L CA 3.420 58.415 54.840 0.258 0.000 0.752 102 L CB -0.903 41.205 42.059 0.082 0.000 0.896 102 L HN 0.367 8.601 8.230 0.122 0.069 0.433 103 S N -2.210 113.532 115.700 0.070 0.000 2.400 103 S HA -0.366 4.121 4.470 0.027 0.000 0.232 103 S C 1.394 175.991 174.600 -0.006 0.000 1.025 103 S CA 3.583 61.797 58.200 0.023 0.000 0.993 103 S CB -0.307 62.892 63.200 -0.002 0.000 0.808 103 S HN 0.459 8.794 8.310 0.054 0.007 0.478 104 K N 1.216 121.580 120.400 -0.060 0.000 2.001 104 K HA -0.304 3.937 4.320 -0.132 0.000 0.208 104 K C 2.505 178.990 176.600 -0.192 0.000 1.048 104 K CA 3.013 59.191 56.287 -0.183 0.000 0.932 104 K CB -0.196 32.099 32.500 -0.342 0.000 0.715 104 K HN -0.620 7.465 8.250 -0.041 0.141 0.437 105 F N -1.684 118.238 119.950 -0.045 0.000 2.161 105 F HA -0.356 4.144 4.527 -0.044 0.000 0.300 105 F C 2.410 178.184 175.800 -0.044 0.000 1.089 105 F CA 3.626 61.598 58.000 -0.048 0.000 1.282 105 F CB -0.620 38.346 39.000 -0.058 0.000 1.010 105 F HN -0.587 7.651 8.300 -0.104 0.000 0.485 106 R N -1.116 119.465 120.500 0.134 0.000 2.075 106 R HA -0.414 3.960 4.340 0.056 0.000 0.230 106 R C 2.248 178.562 176.300 0.024 0.000 1.140 106 R CA 2.842 58.977 56.100 0.059 0.000 0.928 106 R CB -0.222 30.101 30.300 0.038 0.000 0.834 106 R HN 0.068 8.418 8.270 0.154 0.013 0.429 107 N N -0.891 117.811 118.700 0.003 0.000 2.039 107 N HA -0.261 4.475 4.740 -0.006 0.000 0.193 107 N C 2.824 178.325 175.510 -0.015 0.000 1.044 107 N CA 2.626 55.669 53.050 -0.012 0.000 0.847 107 N CB -0.297 38.175 38.487 -0.025 0.000 1.030 107 N HN -0.012 8.261 8.380 0.001 0.107 0.422 108 L N -3.082 118.122 121.223 -0.031 0.000 2.265 108 L HA -0.193 4.131 4.340 -0.027 0.000 0.215 108 L C 0.814 177.682 176.870 -0.003 0.000 1.117 108 L CA 0.922 55.743 54.840 -0.031 0.000 0.782 108 L CB -0.095 41.922 42.059 -0.070 0.000 0.914 108 L HN -0.082 8.118 8.230 -0.049 0.000 0.441 109 G N -1.525 107.282 108.800 0.012 0.000 2.385 109 G HA2 -0.383 3.590 3.960 0.021 0.000 0.294 109 G HA3 -0.383 3.585 3.960 0.012 0.000 0.294 109 G C -0.288 174.627 174.900 0.024 0.000 1.070 109 G CA 0.049 45.160 45.100 0.019 0.000 1.172 109 G HN -0.681 7.489 8.290 0.016 0.130 0.516 110 L N -1.275 119.979 121.223 0.052 0.000 2.421 110 L HA 0.093 4.455 4.340 0.035 0.000 0.263 110 L C 0.524 177.378 176.870 -0.027 0.000 1.122 110 L CA -1.053 53.818 54.840 0.051 0.000 0.804 110 L CB 0.784 42.933 42.059 0.150 0.000 1.150 110 L HN -0.613 7.669 8.230 0.087 0.000 0.457 111 T N 5.629 120.110 114.554 -0.122 0.000 2.961 111 T HA -0.044 4.127 4.350 -0.298 0.000 0.270 111 T C -0.335 174.225 174.700 -0.234 0.000 0.926 111 T CA 0.918 62.828 62.100 -0.316 0.000 1.112 111 T CB -1.442 66.964 68.868 -0.770 0.000 0.926 111 T HN 0.243 8.433 8.240 -0.084 0.000 0.612 112 T N 4.597 119.053 114.554 -0.164 0.000 2.899 112 T HA 0.508 5.004 4.350 -0.119 -0.217 0.284 112 T C -0.387 174.245 174.700 -0.113 0.000 1.004 112 T CA -1.576 60.448 62.100 -0.126 0.000 1.043 112 T CB 1.412 70.215 68.868 -0.109 0.000 1.013 112 T HN -0.353 7.798 8.240 -0.149 0.000 0.518 113 A N 4.003 126.788 122.820 -0.059 0.000 2.717 113 A HA 0.200 4.516 4.320 -0.007 0.000 0.262 113 A C -0.886 176.731 177.584 0.056 0.000 1.483 113 A CA -1.671 50.373 52.037 0.012 0.000 0.889 113 A CB 1.219 20.259 19.000 0.066 0.000 1.604 113 A HN -0.050 8.063 8.150 -0.062 0.000 0.523 114 F N 1.332 121.271 119.950 -0.019 0.000 2.538 114 F HA -0.012 4.503 4.527 -0.019 0.000 0.382 114 F C -1.612 174.188 175.800 -0.001 0.000 1.069 114 F CA -2.030 55.964 58.000 -0.010 0.000 1.138 114 F CB 0.131 39.129 39.000 -0.002 0.000 1.068 114 F HN 0.029 8.484 8.300 0.258 0.000 0.556 115 P HA 0.212 4.451 4.420 -0.302 0.000 0.291 115 P C -1.571 175.315 177.300 -0.691 0.000 1.378 115 P CA -0.832 61.981 63.100 -0.478 0.000 0.853 115 P CB 0.253 31.774 31.700 -0.297 0.000 1.002 116 A N 5.655 128.178 122.820 -0.495 0.000 2.240 116 A HA 0.183 4.260 4.320 -0.405 0.000 0.292 116 A C -1.319 176.168 177.584 -0.161 0.000 1.121 116 A CA -0.922 50.933 52.037 -0.304 0.000 0.851 116 A CB 1.241 20.207 19.000 -0.056 0.000 1.167 116 A HN 0.255 8.212 8.150 -0.321 0.000 0.503 117 I N 0.190 120.707 120.570 -0.087 0.000 2.493 117 I HA 0.073 4.199 4.170 -0.073 0.000 0.279 117 I C -1.434 174.666 176.117 -0.027 0.000 1.045 117 I CA -0.093 61.170 61.300 -0.061 0.000 1.106 117 I CB 0.722 38.687 38.000 -0.058 0.000 1.216 117 I HN -0.093 8.082 8.210 -0.058 0.000 0.459 118 R N 5.163 125.648 120.500 -0.024 0.000 2.331 118 R HA -0.335 4.081 4.340 -0.009 -0.081 0.335 118 R C -1.162 175.143 176.300 0.008 0.000 1.089 118 R CA 0.491 56.587 56.100 -0.008 0.000 0.921 118 R CB -1.606 28.689 30.300 -0.008 0.000 2.657 118 R HN -0.111 8.387 8.270 -0.037 -0.251 0.496 119 I N 3.790 124.371 120.570 0.019 0.000 2.234 119 I HA 0.035 4.223 4.170 0.029 0.000 0.287 119 I C 0.435 176.569 176.117 0.030 0.000 1.131 119 I CA -2.305 59.013 61.300 0.030 0.000 1.335 119 I CB -2.974 35.053 38.000 0.045 0.000 1.511 119 I HN 0.136 8.513 8.210 0.016 -0.157 0.588 120 K N 4.779 125.194 120.400 0.025 0.000 10.881 120 K HA -0.606 3.727 4.320 0.022 0.000 0.508 120 K C 0.018 176.638 176.600 0.032 0.000 0.426 120 K CA 3.021 59.324 56.287 0.026 0.000 1.827 120 K CB -0.887 31.630 32.500 0.028 0.000 0.800 120 K HN -0.123 8.097 8.250 0.020 0.042 1.232 121 Q N -4.539 115.287 119.800 0.043 0.000 1.658 121 Q HA -0.046 4.402 4.340 0.054 -0.076 0.145 121 Q C -2.102 173.942 176.000 0.074 0.000 0.675 121 Q CA 0.985 56.821 55.803 0.055 0.000 0.719 121 Q CB 1.382 30.150 28.738 0.050 0.000 1.110 121 Q HN 0.028 8.304 8.270 0.043 0.020 0.333 122 T N -0.302 114.299 114.554 0.079 0.000 2.738 122 T HA 0.322 4.778 4.350 0.176 0.000 0.298 122 T C -1.433 173.314 174.700 0.079 0.000 0.962 122 T CA -3.294 58.885 62.100 0.131 0.000 0.972 122 T CB 0.252 69.208 68.868 0.146 0.000 0.928 122 T HN -0.493 7.784 8.240 0.063 0.000 0.474 123 P HA -0.100 4.304 4.420 -0.027 0.000 0.261 123 P C -0.764 176.365 177.300 -0.284 0.000 1.183 123 P CA 0.209 63.259 63.100 -0.084 0.000 0.761 123 P CB 0.146 31.815 31.700 -0.052 0.000 0.785 124 T N 1.191 115.673 114.554 -0.119 0.000 2.922 124 T HA 0.303 4.555 4.350 -0.163 0.000 0.281 124 T C 1.135 175.882 174.700 0.077 0.000 1.005 124 T CA -2.933 59.122 62.100 -0.075 0.000 0.982 124 T CB 2.959 71.810 68.868 -0.028 0.000 1.158 124 T HN -0.191 8.016 8.240 -0.055 0.000 0.566 125 E N -0.305 119.914 120.200 0.030 0.000 2.171 125 E HA -0.450 3.908 4.350 0.014 0.000 0.197 125 E C 2.238 178.902 176.600 0.106 0.000 0.997 125 E CA 3.659 60.079 56.400 0.033 0.000 0.810 125 E CB -0.264 29.385 29.700 -0.086 0.000 0.738 125 E HN 0.557 8.895 8.360 -0.038 0.000 0.467 126 N N -0.695 118.038 118.700 0.055 0.000 2.104 126 N HA -0.278 4.477 4.740 0.025 0.000 0.190 126 N C 2.031 177.574 175.510 0.055 0.000 1.024 126 N CA 2.682 55.756 53.050 0.041 0.000 0.853 126 N CB -0.134 38.368 38.487 0.026 0.000 1.008 126 N HN -0.489 7.896 8.380 0.030 0.013 0.424 127 T N 2.552 117.141 114.554 0.058 0.000 2.720 127 T HA -0.350 4.015 4.350 0.025 0.000 0.268 127 T C 1.548 176.209 174.700 -0.065 0.000 1.037 127 T CA 5.268 67.366 62.100 -0.003 0.000 1.144 127 T CB -0.253 68.574 68.868 -0.068 0.000 0.864 127 T HN -0.672 7.496 8.240 0.062 0.109 0.444 128 Y N 0.220 120.468 120.300 -0.085 0.000 2.128 128 Y HA -0.441 4.040 4.550 -0.114 0.000 0.284 128 Y C 1.970 177.808 175.900 -0.104 0.000 1.154 128 Y CA 3.945 61.985 58.100 -0.100 0.000 1.149 128 Y CB -1.092 37.314 38.460 -0.089 0.000 0.976 128 Y HN -0.620 7.865 8.280 0.342 0.000 0.505 129 K N -1.053 119.399 120.400 0.085 0.000 2.147 129 K HA -0.347 3.973 4.320 0.000 0.000 0.205 129 K C 2.718 179.290 176.600 -0.047 0.000 1.049 129 K CA 3.243 59.533 56.287 0.004 0.000 0.936 129 K CB -0.376 32.120 32.500 -0.006 0.000 0.722 129 K HN -0.561 7.765 8.250 0.127 0.000 0.446 130 L N -0.467 120.725 121.223 -0.051 0.000 2.095 130 L HA -0.116 4.157 4.340 -0.111 0.000 0.204 130 L C 2.071 178.864 176.870 -0.127 0.000 1.080 130 L CA 2.852 57.646 54.840 -0.076 0.000 0.759 130 L CB -0.324 41.737 42.059 0.003 0.000 0.914 130 L HN -0.057 8.061 8.230 -0.021 0.100 0.439 131 C N -0.780 118.394 119.300 -0.211 0.000 2.413 131 C HA -0.485 3.639 4.460 -0.561 0.000 0.277 131 C C 1.999 176.839 174.990 -0.250 0.000 1.228 131 C CA 4.638 63.416 59.018 -0.400 0.000 1.731 131 C CB -1.024 26.401 27.740 -0.525 0.000 2.042 131 C HN 0.478 8.497 8.230 -0.173 0.106 0.468 132 E N -0.019 120.090 120.200 -0.152 0.000 2.031 132 E HA -0.454 3.834 4.350 -0.103 0.000 0.193 132 E C 1.924 178.473 176.600 -0.083 0.000 0.994 132 E CA 3.431 59.773 56.400 -0.097 0.000 0.800 132 E CB -0.215 29.453 29.700 -0.053 0.000 0.752 132 E HN 0.089 8.373 8.360 -0.126 0.000 0.447 133 E N -0.462 119.688 120.200 -0.083 0.000 2.031 133 E HA -0.290 4.024 4.350 -0.061 0.000 0.193 133 E C 2.178 178.736 176.600 -0.070 0.000 0.994 133 E CA 2.963 59.317 56.400 -0.076 0.000 0.800 133 E CB -0.157 29.485 29.700 -0.095 0.000 0.752 133 E HN -0.789 7.519 8.360 -0.086 0.000 0.447 134 A N -1.828 120.944 122.820 -0.080 0.000 1.902 134 A HA -0.207 4.097 4.320 -0.027 0.000 0.217 134 A C 2.314 179.886 177.584 -0.019 0.000 1.181 134 A CA 2.954 54.970 52.037 -0.035 0.000 0.623 134 A CB -0.745 18.262 19.000 0.012 0.000 0.818 134 A HN 0.222 8.312 8.150 -0.100 0.000 0.443 135 G N -1.660 107.105 108.800 -0.060 0.000 2.421 135 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.216 135 G HA3 -0.357 3.618 3.960 -0.076 -0.060 0.216 135 G C 1.289 176.185 174.900 -0.005 0.000 1.171 135 G CA 2.296 47.373 45.100 -0.039 0.000 0.775 135 G HN 0.221 8.347 8.290 -0.105 0.102 0.543 136 T N 3.660 118.202 114.554 -0.020 0.000 2.746 136 T HA -0.379 3.972 4.350 0.001 0.000 0.267 136 T C 1.581 176.292 174.700 0.018 0.000 1.039 136 T CA 5.833 67.930 62.100 -0.004 0.000 1.142 136 T CB -0.340 68.517 68.868 -0.019 0.000 0.866 136 T HN -0.030 8.185 8.240 -0.041 0.000 0.444 137 D N 2.272 122.681 120.400 0.014 0.000 2.117 137 D HA -0.205 4.690 4.640 0.036 -0.233 0.197 137 D C 2.165 178.514 176.300 0.081 0.000 0.987 137 D CA 3.020 57.041 54.000 0.036 0.000 0.829 137 D CB 0.135 40.943 40.800 0.015 0.000 0.961 137 D HN -0.214 8.153 8.370 -0.005 0.000 0.460 138 L N -0.389 120.880 121.223 0.077 0.000 2.046 138 L HA -0.293 4.119 4.340 0.120 0.000 0.208 138 L C 1.453 178.439 176.870 0.194 0.000 1.077 138 L CA 2.723 57.635 54.840 0.120 0.000 0.747 138 L CB -0.230 41.878 42.059 0.082 0.000 0.896 138 L HN -0.051 8.208 8.230 0.049 0.000 0.432 139 G N -2.817 106.058 108.800 0.126 0.000 2.450 139 G HA2 -0.427 3.613 3.960 0.133 0.000 0.220 139 G HA3 -0.427 3.574 3.960 0.068 0.000 0.220 139 G C 1.052 176.014 174.900 0.102 0.000 1.130 139 G CA 2.067 47.233 45.100 0.110 0.000 0.760 139 G HN 0.104 8.382 8.290 0.086 0.063 0.557 140 Q N 0.798 120.657 119.800 0.098 0.000 2.226 140 Q HA -0.306 4.050 4.340 0.027 0.000 0.204 140 Q C 2.241 178.311 176.000 0.116 0.000 0.975 140 Q CA 2.289 58.136 55.803 0.073 0.000 0.866 140 Q CB -0.110 28.663 28.738 0.059 0.000 0.915 140 Q HN 0.025 8.243 8.270 0.092 0.108 0.440 141 W N 0.701 122.003 121.300 0.004 0.000 2.408 141 W HA -0.275 4.393 4.660 0.013 0.000 0.311 141 W C 1.097 177.623 176.519 0.012 0.000 1.190 141 W CA 3.916 61.269 57.345 0.013 0.000 1.321 141 W CB 0.227 29.701 29.460 0.023 0.000 1.143 141 W HN -0.480 7.761 8.180 0.330 0.137 0.501 142 V N -0.800 119.187 119.914 0.123 0.000 2.287 142 V HA -0.599 3.274 4.120 -0.411 0.000 0.248 142 V C 2.376 178.360 176.094 -0.184 0.000 1.053 142 V CA 4.308 66.548 62.300 -0.101 0.000 1.027 142 V CB -1.059 30.838 31.823 0.124 0.000 0.646 142 V HN -0.469 7.957 8.190 0.393 0.000 0.447 143 T N -0.097 114.400 114.554 -0.095 0.000 2.674 143 T HA -0.356 3.935 4.350 -0.097 0.000 0.265 143 T C 2.014 176.625 174.700 -0.150 0.000 1.039 143 T CA 4.507 66.544 62.100 -0.105 0.000 1.150 143 T CB -0.048 68.777 68.868 -0.072 0.000 0.864 143 T HN 0.188 8.411 8.240 -0.028 0.000 0.427 144 R N -0.617 119.784 120.500 -0.166 0.000 2.081 144 R HA -0.374 3.870 4.340 -0.160 0.000 0.235 144 R C 2.062 178.241 176.300 -0.202 0.000 1.131 144 R CA 3.677 59.672 56.100 -0.175 0.000 0.960 144 R CB -0.309 29.901 30.300 -0.150 0.000 0.856 144 R HN -0.818 7.367 8.270 -0.142 0.000 0.436 145 D N -1.444 118.746 120.400 -0.350 0.000 2.097 145 D HA -0.199 4.270 4.640 -0.286 0.000 0.197 145 D C 2.654 178.793 176.300 -0.267 0.000 0.984 145 D CA 2.993 56.751 54.000 -0.403 0.000 0.826 145 D CB 0.034 40.327 40.800 -0.845 0.000 0.973 145 D HN -0.154 7.949 8.370 -0.445 0.000 0.460 146 R N -0.845 119.502 120.500 -0.255 0.000 2.275 146 R HA -0.003 4.237 4.340 -0.166 0.000 0.199 146 R C 1.592 177.802 176.300 -0.149 0.000 0.989 146 R CA 0.689 56.683 56.100 -0.176 0.000 1.016 146 R CB 0.010 30.222 30.300 -0.146 0.000 0.918 146 R HN -0.106 7.989 8.270 -0.292 0.000 0.473 147 L N -1.189 119.955 121.223 -0.132 0.000 2.627 147 L HA 0.156 4.421 4.340 -0.125 0.000 0.232 147 L C -1.129 175.721 176.870 -0.035 0.000 1.150 147 L CA -0.756 54.028 54.840 -0.092 0.000 0.917 147 L CB -0.665 41.354 42.059 -0.067 0.000 1.104 147 L HN -0.132 7.973 8.230 -0.147 0.037 0.445 148 E N -2.349 117.819 120.200 -0.054 0.000 3.065 148 E HA -0.584 3.758 4.350 -0.013 0.000 0.277 148 E C -0.386 176.290 176.600 0.127 0.000 1.008 148 E CA 1.260 57.671 56.400 0.018 0.000 0.864 148 E CB -1.296 28.414 29.700 0.016 0.000 1.439 148 E HN -0.631 7.479 8.360 -0.098 0.190 0.445 149 H N -2.287 116.754 119.070 -0.050 0.000 2.828 149 H HA -0.595 3.904 4.556 -0.097 0.000 0.088 149 H C 0.285 175.610 175.328 -0.006 0.000 0.590 149 H CA 3.754 59.738 56.048 -0.107 0.000 1.697 149 H CB -1.285 28.325 29.762 -0.254 0.000 1.949 149 H HN -0.338 7.887 8.280 0.025 0.069 0.926 150 H N -0.929 118.319 119.070 0.296 0.000 2.538 150 H HA 0.085 4.748 4.556 0.179 0.000 0.286 150 H C -0.396 175.039 175.328 0.178 0.000 1.035 150 H CA -0.850 55.324 56.048 0.210 0.000 1.169 150 H CB 0.172 30.046 29.762 0.187 0.000 1.417 150 H HN -0.191 8.199 8.280 0.234 0.031 0.567 151 H N -0.462 118.727 119.070 0.199 0.000 2.524 151 H HA -0.136 4.499 4.556 0.132 0.000 0.282 151 H C -0.496 174.939 175.328 0.178 0.000 1.016 151 H CA 1.956 58.093 56.048 0.148 0.000 1.270 151 H CB 0.752 30.575 29.762 0.101 0.000 1.394 151 H HN -0.577 7.824 8.280 0.348 0.087 0.568 152 H N -0.176 118.980 119.070 0.143 0.000 2.860 152 H HA 0.083 4.670 4.556 0.052 0.000 0.312 152 H C -0.902 174.503 175.328 0.129 0.000 0.995 152 H CA -0.964 55.142 56.048 0.096 0.000 1.311 152 H CB 0.384 30.194 29.762 0.080 0.000 1.478 152 H HN -0.548 7.883 8.280 0.327 0.045 0.508 153 H N 6.760 125.640 119.070 -0.317 0.000 2.815 153 H HA -0.005 4.515 4.556 -0.060 0.000 0.350 153 H C -0.956 174.254 175.328 -0.196 0.000 1.080 153 H CA 1.026 56.954 56.048 -0.199 0.000 1.433 153 H CB 0.646 30.304 29.762 -0.173 0.000 1.432 153 H HN 0.472 8.667 8.280 -0.142 0.000 0.592 154 H N 0.000 118.618 119.070 -0.753 0.000 2.539 154 H HA 0.000 4.335 4.556 -0.368 0.000 0.296 154 H CA 0.000 55.779 56.048 -0.448 0.000 1.023 154 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 154 H HN 0.000 7.819 8.280 -0.769 0.000 0.496