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 2nxu_1_A DATA FIRST_RESID 7 DATA SEQUENCE EYVEMLDRLY SKLPEKGRKE GTQSLPNMII LNIGNTTIIR NFAEYCDRIR DATA SEQUENCE REDKICMKYL LKELAAPGNV DDKGELVIQG KFSSQVINTL MERFLKAYVE DATA SEQUENCE CSTCKSLDTI LKKEKKSWYI VCLACGAQTP VKPL 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 7 E HA 0.000 4.225 4.350 -0.208 0.000 0.291 7 E C 0.000 176.411 176.600 -0.315 0.000 1.382 7 E CA 0.000 56.256 56.400 -0.239 0.000 0.976 7 E CB 0.000 29.475 29.700 -0.375 0.000 0.812 8 Y N 3.165 123.455 120.300 -0.017 0.000 2.517 8 Y HA -0.063 4.486 4.550 -0.002 0.000 0.341 8 Y C -0.718 175.189 175.900 0.011 0.000 1.247 8 Y CA -0.283 57.816 58.100 -0.003 0.000 1.774 8 Y CB -1.164 37.294 38.460 -0.003 0.000 1.641 8 Y HN -0.176 8.144 8.280 0.067 0.000 0.457 9 V N 6.009 125.949 119.914 0.043 0.000 2.359 9 V HA -0.196 3.971 4.120 0.078 0.000 0.248 9 V C -0.461 175.701 176.094 0.113 0.000 1.091 9 V CA 0.091 62.433 62.300 0.071 0.000 1.103 9 V CB -0.572 31.276 31.823 0.042 0.000 1.176 9 V HN -0.047 8.082 8.190 -0.049 0.031 0.488 10 E N 8.568 128.848 120.200 0.133 0.000 2.614 10 E HA -0.124 4.303 4.350 0.128 0.000 0.245 10 E C -0.757 175.972 176.600 0.216 0.000 1.039 10 E CA 0.287 56.775 56.400 0.146 0.000 0.948 10 E CB -0.158 29.615 29.700 0.122 0.000 0.937 10 E HN -0.143 8.290 8.360 0.121 0.000 0.498 11 M N 5.634 125.321 119.600 0.145 0.000 2.060 11 M HA 0.306 4.853 4.480 0.113 0.000 0.342 11 M C -1.323 174.976 176.300 -0.002 0.000 1.031 11 M CA -0.999 54.340 55.300 0.065 0.000 0.981 11 M CB -0.241 32.349 32.600 -0.017 0.000 1.376 11 M HN 0.646 8.999 8.290 0.104 0.000 0.397 12 L N 3.283 124.510 121.223 0.007 0.000 2.575 12 L HA 0.099 4.436 4.340 -0.005 0.000 0.228 12 L C 1.217 177.974 176.870 -0.189 0.000 1.075 12 L CA 0.353 55.193 54.840 -0.000 0.000 0.867 12 L CB 0.936 43.112 42.059 0.195 0.000 1.097 12 L HN 0.626 8.969 8.230 0.188 0.000 0.485 13 D N -2.737 117.226 120.400 -0.727 0.000 2.845 13 D HA -0.413 3.490 4.640 -1.228 0.000 0.167 13 D C -0.290 175.927 176.300 -0.139 0.000 1.672 13 D CA 2.395 55.977 54.000 -0.697 0.000 1.924 13 D CB -0.340 40.261 40.800 -0.331 0.000 1.372 13 D HN 0.281 7.830 8.370 -1.368 0.000 0.423 14 R N 1.309 121.845 120.500 0.059 0.000 2.770 14 R HA -0.235 4.166 4.340 0.102 0.000 0.361 14 R C -0.008 176.463 176.300 0.285 0.000 0.860 14 R CA 0.386 56.580 56.100 0.157 0.000 1.071 14 R CB -1.095 29.277 30.300 0.120 0.000 0.907 14 R HN -0.067 8.075 8.270 0.005 0.132 0.403 15 L N 0.274 121.627 121.223 0.217 0.000 3.632 15 L HA -0.361 4.061 4.340 0.137 0.000 0.510 15 L C -2.035 174.967 176.870 0.221 0.000 1.299 15 L CA 0.475 55.418 54.840 0.172 0.000 0.829 15 L CB -1.157 40.955 42.059 0.088 0.000 1.559 15 L HN 0.416 8.738 8.230 0.153 0.000 0.857 16 Y N -2.299 118.006 120.300 0.009 0.000 2.441 16 Y HA -0.185 4.368 4.550 0.005 0.000 0.288 16 Y C 0.159 176.061 175.900 0.004 0.000 1.118 16 Y CA 0.814 58.916 58.100 0.004 0.000 1.215 16 Y CB 1.406 39.864 38.460 -0.004 0.000 1.118 16 Y HN -0.445 8.083 8.280 0.414 0.000 0.547 17 S N -5.413 110.396 115.700 0.182 0.000 2.714 17 S HA 0.041 4.564 4.470 0.090 0.000 0.282 17 S C -1.181 173.488 174.600 0.114 0.000 1.209 17 S CA -0.282 57.987 58.200 0.115 0.000 1.165 17 S CB 0.042 63.305 63.200 0.105 0.000 1.267 17 S HN -0.581 7.856 8.310 0.211 0.000 0.447 18 K N -1.132 119.342 120.400 0.123 0.000 11.208 18 K HA -0.333 4.079 4.320 0.152 0.000 0.528 18 K C -1.076 175.577 176.600 0.089 0.000 0.393 18 K CA 2.170 58.539 56.287 0.136 0.000 1.921 18 K CB -0.558 32.050 32.500 0.181 0.000 0.787 18 K HN 0.314 8.640 8.250 0.125 0.000 1.252 19 L N -0.139 121.130 121.223 0.078 0.000 2.530 19 L HA 0.345 4.715 4.340 0.050 0.000 0.273 19 L C -1.066 175.833 176.870 0.049 0.000 1.141 19 L CA -1.590 53.284 54.840 0.057 0.000 0.905 19 L CB -1.687 40.402 42.059 0.050 0.000 1.202 19 L HN -0.329 7.925 8.230 0.085 0.027 0.473 20 P HA 0.106 4.544 4.420 0.030 0.000 0.226 20 P C -1.096 176.219 177.300 0.025 0.000 1.783 20 P CA -0.071 63.046 63.100 0.028 0.000 0.980 20 P CB -1.425 30.287 31.700 0.020 0.000 1.967 21 E N 2.376 122.594 120.200 0.030 0.000 3.582 21 E HA 0.167 4.530 4.350 0.022 0.000 0.217 21 E C -1.207 175.409 176.600 0.026 0.000 1.092 21 E CA -1.160 55.256 56.400 0.027 0.000 1.365 21 E CB 0.092 29.810 29.700 0.030 0.000 1.278 21 E HN -0.271 8.043 8.360 0.037 0.068 0.439 22 K N 0.046 120.459 120.400 0.022 0.000 2.412 22 K HA -0.085 4.247 4.320 0.021 0.000 0.281 22 K C -0.324 176.285 176.600 0.014 0.000 1.027 22 K CA 0.361 56.659 56.287 0.018 0.000 0.989 22 K CB -0.051 32.457 32.500 0.013 0.000 0.935 22 K HN -0.497 7.765 8.250 0.019 0.000 0.475 23 G N 4.692 113.500 108.800 0.013 0.000 2.440 23 G HA2 -0.018 3.948 3.960 0.009 0.000 0.114 23 G HA3 -0.018 3.950 3.960 0.013 0.000 0.114 23 G C -1.178 173.727 174.900 0.010 0.000 0.940 23 G CA -0.002 45.105 45.100 0.011 0.000 1.305 23 G HN 0.423 8.721 8.290 0.014 0.000 0.525 24 R N 2.402 122.911 120.500 0.014 0.000 2.390 24 R HA 0.167 4.512 4.340 0.008 0.000 0.291 24 R C -0.046 176.262 176.300 0.013 0.000 1.070 24 R CA -0.165 55.943 56.100 0.013 0.000 1.014 24 R CB 0.210 30.520 30.300 0.017 0.000 1.007 24 R HN 0.110 8.390 8.270 0.017 0.000 0.466 25 K N 0.756 121.156 120.400 0.000 0.000 7.329 25 K HA -0.285 4.015 4.320 -0.032 0.000 0.591 25 K C -1.568 175.004 176.600 -0.046 0.000 2.583 25 K CA 0.791 57.064 56.287 -0.022 0.000 2.016 25 K CB 0.723 33.221 32.500 -0.004 0.000 2.225 25 K HN 0.243 8.492 8.250 -0.001 0.000 0.215 26 E N 1.608 121.750 120.200 -0.096 0.000 2.685 26 E HA 0.136 4.439 4.350 -0.079 0.000 0.208 26 E C -0.176 176.278 176.600 -0.242 0.000 0.996 26 E CA -1.219 55.113 56.400 -0.114 0.000 1.054 26 E CB 0.467 30.123 29.700 -0.073 0.000 1.075 26 E HN 0.320 8.616 8.360 -0.107 0.000 0.460 27 G N 0.233 108.757 108.800 -0.460 0.000 2.594 27 G HA2 -0.360 2.412 3.960 -1.979 0.000 0.297 27 G HA3 -0.360 2.812 3.960 -1.313 0.000 0.297 27 G C -2.143 172.271 174.900 -0.809 0.000 1.273 27 G CA 0.260 44.606 45.100 -1.257 0.000 0.974 27 G HN -0.389 7.632 8.290 -0.324 0.074 0.552 28 T N 1.177 115.319 114.554 -0.688 0.000 3.128 28 T HA 0.018 4.297 4.350 -0.119 0.000 0.363 28 T C -2.283 172.432 174.700 0.023 0.000 1.610 28 T CA -0.467 61.527 62.100 -0.177 0.000 1.126 28 T CB 1.138 69.960 68.868 -0.077 0.000 1.416 28 T HN -0.051 7.640 8.240 -0.914 0.000 0.480 29 Q N 6.140 125.996 119.800 0.095 0.000 2.394 29 Q HA 0.431 4.856 4.340 0.141 0.000 0.273 29 Q C -1.588 174.600 176.000 0.312 0.000 1.089 29 Q CA -1.052 54.852 55.803 0.168 0.000 0.812 29 Q CB 2.530 31.304 28.738 0.060 0.000 1.353 29 Q HN 0.233 8.566 8.270 0.106 0.000 0.438 30 S N -1.018 114.848 115.700 0.277 0.000 2.824 30 S HA -0.185 4.395 4.470 0.184 0.000 0.853 30 S C -0.897 173.733 174.600 0.049 0.000 0.868 30 S CA 0.139 58.433 58.200 0.156 0.000 1.487 30 S CB 0.423 63.613 63.200 -0.016 0.000 1.068 30 S HN 0.087 8.523 8.310 0.211 0.000 0.222 31 L N -2.952 118.273 121.223 0.003 0.000 4.113 31 L HA -0.203 4.113 4.340 -0.040 0.000 0.058 31 L C -1.465 175.396 176.870 -0.015 0.000 4.180 31 L CA 1.850 56.676 54.840 -0.023 0.000 0.734 31 L CB -2.711 39.323 42.059 -0.042 0.000 3.460 31 L HN 0.349 8.578 8.230 -0.002 0.000 1.047 32 P HA 0.015 4.428 4.420 -0.012 0.000 0.265 32 P C -1.118 176.183 177.300 0.002 0.000 1.193 32 P CA -0.030 63.066 63.100 -0.007 0.000 0.765 32 P CB -0.030 31.666 31.700 -0.007 0.000 0.823 33 N N 0.169 118.875 118.700 0.011 0.000 3.054 33 N HA -0.382 4.377 4.740 0.032 0.000 0.305 33 N C -0.124 175.439 175.510 0.088 0.000 1.084 33 N CA 1.315 54.389 53.050 0.039 0.000 0.842 33 N CB -1.190 37.320 38.487 0.038 0.000 0.953 33 N HN 0.331 8.712 8.380 0.002 0.000 0.625 34 M N 2.473 122.103 119.600 0.049 0.000 3.494 34 M HA 0.123 4.604 4.480 0.002 0.000 0.213 34 M C -1.826 174.548 176.300 0.123 0.000 1.255 34 M CA -1.102 54.194 55.300 -0.006 0.000 1.360 34 M CB -0.428 32.090 32.600 -0.136 0.000 1.138 34 M HN 0.304 8.606 8.290 0.021 0.000 0.615 35 I N 2.371 123.135 120.570 0.322 0.000 2.590 35 I HA 0.184 4.536 4.170 0.303 0.000 0.283 35 I C -1.647 174.584 176.117 0.191 0.000 1.154 35 I CA -0.863 60.591 61.300 0.257 0.000 1.067 35 I CB 2.640 40.710 38.000 0.116 0.000 1.243 35 I HN -0.497 7.870 8.210 0.367 0.064 0.451 36 I N 7.246 127.892 120.570 0.127 0.000 2.948 36 I HA -0.139 3.935 4.170 -0.160 0.000 0.290 36 I C -1.132 174.977 176.117 -0.014 0.000 1.226 36 I CA 1.270 62.523 61.300 -0.079 0.000 1.413 36 I CB 1.053 38.960 38.000 -0.155 0.000 1.352 36 I HN 0.303 8.712 8.210 0.332 0.000 0.597 37 L N 5.847 127.051 121.223 -0.032 0.000 2.296 37 L HA 0.399 4.738 4.340 -0.001 0.000 0.286 37 L C -2.658 174.202 176.870 -0.016 0.000 1.023 37 L CA -1.050 53.782 54.840 -0.012 0.000 0.812 37 L CB 3.016 45.072 42.059 -0.006 0.000 1.223 37 L HN 0.019 8.214 8.230 -0.058 0.000 0.421 38 N N 6.851 125.548 118.700 -0.006 0.000 2.469 38 N HA 0.386 5.321 4.740 -0.005 -0.198 0.253 38 N C -0.869 174.641 175.510 0.001 0.000 0.970 38 N CA -0.783 52.266 53.050 -0.002 0.000 0.940 38 N CB 0.496 38.984 38.487 0.002 0.000 1.128 38 N HN 0.398 8.777 8.380 -0.001 0.000 0.503 39 I N 6.313 126.882 120.570 -0.000 0.000 3.517 39 I HA 0.301 4.472 4.170 0.002 0.000 0.346 39 I C -1.158 174.960 176.117 0.002 0.000 1.510 39 I CA -1.676 59.624 61.300 0.001 0.000 1.090 39 I CB 0.245 38.244 38.000 -0.002 0.000 1.506 39 I HN 0.214 8.423 8.210 -0.002 0.000 0.477 40 G N 3.946 112.749 108.800 0.005 0.000 2.894 40 G HA2 -0.317 3.648 3.960 0.008 0.000 0.263 40 G HA3 -0.317 3.647 3.960 0.005 0.000 0.263 40 G C 0.162 175.067 174.900 0.009 0.000 1.013 40 G CA -0.515 44.589 45.100 0.007 0.000 1.226 40 G HN -0.422 7.997 8.290 0.005 -0.126 0.563 41 N N -1.613 117.095 118.700 0.013 0.000 2.887 41 N HA -0.440 4.315 4.740 0.024 0.000 0.219 41 N C -1.073 174.448 175.510 0.019 0.000 0.855 41 N CA 2.463 55.524 53.050 0.019 0.000 1.164 41 N CB -1.146 37.351 38.487 0.017 0.000 0.969 41 N HN 0.171 8.658 8.380 0.014 -0.099 0.610 42 T N -0.580 113.980 114.554 0.010 0.000 2.769 42 T HA -0.039 4.468 4.350 0.005 -0.154 0.293 42 T C -0.333 174.369 174.700 0.003 0.000 0.931 42 T CA 0.972 63.074 62.100 0.004 0.000 1.139 42 T CB 0.253 69.120 68.868 -0.002 0.000 0.881 42 T HN -0.247 7.847 8.240 0.007 0.150 0.532 43 T N 8.435 122.992 114.554 0.005 0.000 2.853 43 T HA 0.415 4.892 4.350 -0.012 -0.134 0.317 43 T C -2.112 172.570 174.700 -0.030 0.000 1.059 43 T CA -1.447 60.650 62.100 -0.006 0.000 0.954 43 T CB 0.771 69.653 68.868 0.022 0.000 0.994 43 T HN 1.080 9.222 8.240 0.010 0.105 0.479 44 I N 10.577 131.121 120.570 -0.043 0.000 2.287 44 I HA 0.291 4.591 4.170 -0.047 -0.159 0.290 44 I C -2.442 173.624 176.117 -0.085 0.000 1.069 44 I CA -1.897 59.373 61.300 -0.049 0.000 1.237 44 I CB 1.452 39.435 38.000 -0.027 0.000 1.418 44 I HN 1.039 9.227 8.210 -0.037 0.000 0.481 45 I N 9.966 130.472 120.570 -0.108 0.000 2.311 45 I HA 0.062 4.014 4.170 -0.363 0.000 0.297 45 I C -0.187 175.933 176.117 0.005 0.000 1.131 45 I CA 0.072 61.255 61.300 -0.195 0.000 1.289 45 I CB -1.729 36.157 38.000 -0.189 0.000 1.446 45 I HN 0.753 8.819 8.210 -0.077 0.098 0.524 46 R N 8.083 128.572 120.500 -0.017 0.000 2.107 46 R HA -0.290 4.124 4.340 0.124 0.000 0.223 46 R C 1.475 177.837 176.300 0.104 0.000 1.138 46 R CA 2.637 58.786 56.100 0.082 0.000 0.900 46 R CB -0.381 29.948 30.300 0.047 0.000 0.814 46 R HN -0.197 8.011 8.270 -0.103 0.000 0.437 47 N N 1.803 120.542 118.700 0.064 0.000 3.243 47 N HA 0.076 4.684 4.740 -0.220 0.000 0.310 47 N C -0.083 175.421 175.510 -0.010 0.000 1.313 47 N CA -0.245 52.788 53.050 -0.029 0.000 1.204 47 N CB -1.855 36.675 38.487 0.071 0.000 1.483 47 N HN 0.094 8.542 8.380 0.114 0.000 0.553 48 F N 0.007 120.020 119.950 0.106 0.000 2.120 48 F HA -0.415 4.190 4.527 0.130 0.000 0.300 48 F C 1.110 176.988 175.800 0.131 0.000 1.095 48 F CA 3.869 61.930 58.000 0.101 0.000 1.249 48 F CB -1.318 37.695 39.000 0.022 0.000 0.995 48 F HN -0.199 7.913 8.300 -0.178 0.081 0.480 49 A N 0.206 122.763 122.820 -0.439 0.000 1.908 49 A HA -0.324 4.037 4.320 0.067 0.000 0.218 49 A C 2.626 180.208 177.584 -0.004 0.000 1.181 49 A CA 2.784 54.737 52.037 -0.140 0.000 0.627 49 A CB -0.763 18.055 19.000 -0.302 0.000 0.818 49 A HN 0.492 7.772 8.150 -1.450 0.000 0.445 50 E N -0.137 120.050 120.200 -0.022 0.000 2.033 50 E HA -0.272 4.099 4.350 0.035 0.000 0.189 50 E C 2.490 179.110 176.600 0.033 0.000 0.979 50 E CA 3.056 59.469 56.400 0.022 0.000 0.802 50 E CB -0.132 29.572 29.700 0.006 0.000 0.763 50 E HN -0.456 7.840 8.360 -0.106 0.000 0.449 51 Y N 1.739 122.038 120.300 -0.002 0.000 2.102 51 Y HA -0.383 4.174 4.550 0.013 0.000 0.280 51 Y C 2.273 178.189 175.900 0.028 0.000 1.178 51 Y CA 3.807 61.921 58.100 0.023 0.000 1.146 51 Y CB 0.103 38.597 38.460 0.058 0.000 0.968 51 Y HN 0.043 8.473 8.280 0.250 0.000 0.504 52 C N -3.157 116.277 119.300 0.224 0.000 2.413 52 C HA -0.329 4.232 4.460 0.168 0.000 0.276 52 C C 0.920 175.933 174.990 0.037 0.000 1.248 52 C CA 3.120 62.222 59.018 0.140 0.000 1.742 52 C CB -1.077 26.744 27.740 0.135 0.000 2.017 52 C HN 0.168 8.551 8.230 0.254 0.000 0.481 53 D N -3.203 117.192 120.400 -0.008 0.000 2.395 53 D HA 0.112 4.688 4.640 -0.107 0.000 0.226 53 D C -0.192 175.968 176.300 -0.234 0.000 1.146 53 D CA 1.072 55.012 54.000 -0.100 0.000 0.830 53 D CB -0.732 40.027 40.800 -0.069 0.000 0.958 53 D HN -0.311 8.075 8.370 0.026 0.000 0.501 54 R N -1.841 118.536 120.500 -0.205 0.000 2.225 54 R HA 0.145 4.160 4.340 -0.541 0.000 0.194 54 R C 0.425 176.610 176.300 -0.190 0.000 0.949 54 R CA 0.298 56.216 56.100 -0.304 0.000 1.088 54 R CB 1.099 31.246 30.300 -0.255 0.000 1.106 54 R HN -0.286 7.715 8.270 -0.099 0.209 0.566 55 I N -1.780 118.744 120.570 -0.078 0.000 2.133 55 I HA -0.266 3.915 4.170 0.018 0.000 0.238 55 I C 0.235 176.362 176.117 0.017 0.000 1.074 55 I CA 1.341 62.644 61.300 0.004 0.000 1.342 55 I CB 0.772 38.796 38.000 0.039 0.000 1.053 55 I HN -0.338 7.844 8.210 -0.046 0.000 0.404 56 R N -1.697 118.771 120.500 -0.054 0.000 2.633 56 R HA 0.100 4.337 4.340 -0.171 0.000 0.256 56 R C -1.058 175.156 176.300 -0.143 0.000 1.131 56 R CA -0.752 55.256 56.100 -0.153 0.000 0.994 56 R CB 1.595 31.732 30.300 -0.272 0.000 1.261 56 R HN -0.289 7.963 8.270 -0.031 0.000 0.446 57 R N 2.395 122.795 120.500 -0.167 0.000 2.115 57 R HA -0.203 4.299 4.340 -0.097 -0.220 0.230 57 R C 0.123 176.353 176.300 -0.115 0.000 1.111 57 R CA 2.456 58.483 56.100 -0.123 0.000 0.976 57 R CB 0.207 30.440 30.300 -0.112 0.000 0.870 57 R HN 0.301 8.457 8.270 -0.190 0.000 0.445 58 E N 0.045 120.141 120.200 -0.173 0.000 1.842 58 E HA 0.026 4.305 4.350 -0.118 0.000 0.278 58 E C -0.533 175.986 176.600 -0.135 0.000 1.171 58 E CA -0.373 55.929 56.400 -0.163 0.000 1.127 58 E CB -2.296 27.264 29.700 -0.234 0.000 1.100 58 E HN -0.127 8.066 8.360 -0.240 0.023 0.456 59 D N 3.959 124.309 120.400 -0.084 0.000 3.523 59 D HA -0.607 4.007 4.640 -0.044 0.000 0.258 59 D C 1.672 177.937 176.300 -0.058 0.000 1.189 59 D CA 4.834 58.800 54.000 -0.055 0.000 0.935 59 D CB -0.106 40.672 40.800 -0.037 0.000 1.003 59 D HN 0.029 8.309 8.370 -0.073 0.047 0.545 60 K N -1.860 118.502 120.400 -0.064 0.000 2.001 60 K HA -0.348 3.944 4.320 -0.047 0.000 0.214 60 K C 2.289 178.851 176.600 -0.063 0.000 1.050 60 K CA 3.196 59.448 56.287 -0.058 0.000 0.934 60 K CB -0.384 32.084 32.500 -0.054 0.000 0.718 60 K HN -0.147 8.064 8.250 -0.065 0.000 0.443 61 I N -0.261 120.251 120.570 -0.098 0.000 2.286 61 I HA -0.374 3.756 4.170 -0.066 0.000 0.248 61 I C 1.519 177.617 176.117 -0.032 0.000 1.115 61 I CA 2.656 63.896 61.300 -0.101 0.000 1.392 61 I CB 0.033 37.909 38.000 -0.207 0.000 1.065 61 I HN -0.440 7.696 8.210 -0.124 0.000 0.418 62 C N 0.537 119.805 119.300 -0.052 0.000 2.413 62 C HA -0.451 4.062 4.460 0.089 0.000 0.277 62 C C 1.737 176.742 174.990 0.024 0.000 1.228 62 C CA 3.728 62.759 59.018 0.021 0.000 1.731 62 C CB -0.837 26.890 27.740 -0.022 0.000 2.042 62 C HN -0.342 7.823 8.230 -0.108 0.000 0.468 63 M N 0.143 119.728 119.600 -0.026 0.000 2.117 63 M HA -0.503 3.923 4.480 -0.090 0.000 0.262 63 M C 1.494 177.752 176.300 -0.070 0.000 1.065 63 M CA 3.935 59.197 55.300 -0.063 0.000 1.114 63 M CB 0.073 32.642 32.600 -0.052 0.000 1.361 63 M HN 0.173 8.444 8.290 -0.032 0.000 0.408 64 K N -1.764 118.619 120.400 -0.028 0.000 2.057 64 K HA -0.404 3.897 4.320 -0.032 0.000 0.207 64 K C 2.098 178.722 176.600 0.039 0.000 1.049 64 K CA 3.223 59.502 56.287 -0.013 0.000 0.931 64 K CB -0.038 32.453 32.500 -0.015 0.000 0.714 64 K HN -0.100 8.030 8.250 -0.024 0.106 0.440 65 Y N 0.082 120.344 120.300 -0.065 0.000 2.145 65 Y HA -0.313 4.270 4.550 0.055 0.000 0.286 65 Y C 1.606 177.348 175.900 -0.263 0.000 1.145 65 Y CA 1.665 59.771 58.100 0.009 0.000 1.148 65 Y CB 0.081 38.662 38.460 0.202 0.000 0.981 65 Y HN 0.002 8.389 8.280 0.180 0.000 0.507 66 L N -6.676 114.213 121.223 -0.557 0.000 2.675 66 L HA -0.069 2.949 4.340 -2.203 0.000 0.238 66 L C -0.099 176.467 176.870 -0.506 0.000 1.155 66 L CA 1.518 55.615 54.840 -1.238 0.000 0.881 66 L CB -1.309 39.963 42.059 -1.312 0.000 1.008 66 L HN -0.456 7.591 8.230 -0.305 0.000 0.443 67 L N -2.385 118.697 121.223 -0.234 0.000 2.435 67 L HA 0.126 4.390 4.340 -0.126 0.000 0.195 67 L C 1.557 178.403 176.870 -0.039 0.000 1.072 67 L CA 1.688 56.460 54.840 -0.114 0.000 0.833 67 L CB 1.438 43.451 42.059 -0.077 0.000 1.081 67 L HN -0.526 7.389 8.230 -0.167 0.214 0.485 68 K N 0.116 120.523 120.400 0.010 0.000 2.063 68 K HA -0.314 4.023 4.320 0.028 0.000 0.208 68 K C 1.684 178.349 176.600 0.108 0.000 1.048 68 K CA 3.316 59.634 56.287 0.052 0.000 0.928 68 K CB -0.005 32.524 32.500 0.048 0.000 0.713 68 K HN 0.326 8.475 8.250 0.009 0.107 0.442 69 E N -1.867 118.456 120.200 0.204 0.000 2.463 69 E HA -0.048 4.452 4.350 0.250 0.000 0.191 69 E C -1.363 175.345 176.600 0.179 0.000 1.083 69 E CA -0.123 56.447 56.400 0.283 0.000 0.872 69 E CB -0.098 29.962 29.700 0.600 0.000 0.966 69 E HN -0.364 8.132 8.360 0.226 0.000 0.491 70 L N -0.316 120.953 121.223 0.078 0.000 2.435 70 L HA 0.225 4.606 4.340 0.068 0.000 0.253 70 L C -0.819 176.069 176.870 0.031 0.000 1.087 70 L CA -1.299 53.566 54.840 0.041 0.000 0.950 70 L CB -0.066 41.981 42.059 -0.021 0.000 1.304 70 L HN -0.560 7.495 8.230 0.054 0.207 0.453 71 A N 2.898 125.744 122.820 0.044 0.000 2.264 71 A HA -0.100 4.235 4.320 0.025 0.000 0.207 71 A C -0.833 176.764 177.584 0.021 0.000 1.196 71 A CA 1.354 53.410 52.037 0.031 0.000 0.778 71 A CB 0.025 19.047 19.000 0.037 0.000 0.779 71 A HN 0.178 8.366 8.150 0.063 0.000 0.483 72 A N -1.564 121.267 122.820 0.019 0.000 2.435 72 A HA 0.243 4.569 4.320 0.010 0.000 0.304 72 A C -2.960 174.624 177.584 0.001 0.000 1.064 72 A CA -2.683 49.361 52.037 0.012 0.000 0.727 72 A CB 1.545 20.556 19.000 0.018 0.000 1.284 72 A HN -0.801 7.209 8.150 0.021 0.152 0.415 73 P HA -0.071 4.340 4.420 -0.015 0.000 0.263 73 P C -0.406 176.884 177.300 -0.018 0.000 1.276 73 P CA -0.168 62.925 63.100 -0.012 0.000 0.986 73 P CB -0.236 31.457 31.700 -0.011 0.000 1.105 74 G N 4.694 113.478 108.800 -0.027 0.000 2.576 74 G HA2 -0.273 3.900 3.960 -0.031 0.000 0.291 74 G HA3 -0.273 3.656 3.960 -0.053 0.000 0.291 74 G C -0.624 174.253 174.900 -0.039 0.000 0.782 74 G CA -0.244 44.833 45.100 -0.038 0.000 1.886 74 G HN -0.076 8.197 8.290 -0.029 0.000 0.493 75 N N 4.187 122.868 118.700 -0.031 0.000 2.395 75 N HA -0.296 4.423 4.740 -0.035 0.000 0.246 75 N C -1.392 174.091 175.510 -0.045 0.000 1.246 75 N CA 1.476 54.506 53.050 -0.035 0.000 0.879 75 N CB 0.972 39.442 38.487 -0.028 0.000 1.098 75 N HN -0.319 8.016 8.380 -0.024 0.031 0.444 76 V N 1.149 121.032 119.914 -0.051 0.000 2.483 76 V HA 0.413 4.639 4.120 -0.070 -0.148 0.297 76 V C -0.681 175.369 176.094 -0.073 0.000 1.027 76 V CA -1.402 60.858 62.300 -0.067 0.000 0.855 76 V CB 2.314 34.094 31.823 -0.070 0.000 0.995 76 V HN -0.079 8.083 8.190 -0.046 0.000 0.424 77 D N 6.932 127.279 120.400 -0.089 0.000 10.739 77 D HA -0.436 4.259 4.640 -0.120 -0.127 0.334 77 D C -2.275 173.983 176.300 -0.070 0.000 3.121 77 D CA 1.318 55.257 54.000 -0.102 0.000 2.717 77 D CB 0.947 41.675 40.800 -0.120 0.000 1.202 77 D HN -0.028 8.288 8.370 -0.090 0.000 0.937 78 D N 2.497 122.857 120.400 -0.066 0.000 2.697 78 D HA 0.206 4.823 4.640 -0.040 0.000 0.214 78 D C -0.164 176.111 176.300 -0.042 0.000 1.252 78 D CA -0.884 53.090 54.000 -0.044 0.000 1.090 78 D CB 2.937 43.717 40.800 -0.033 0.000 1.203 78 D HN 0.372 8.694 8.370 -0.081 0.000 0.626 79 K N 2.228 122.612 120.400 -0.027 0.000 1.981 79 K HA -0.126 4.181 4.320 -0.021 0.000 0.220 79 K C 0.560 177.149 176.600 -0.017 0.000 1.176 79 K CA 0.482 56.758 56.287 -0.019 0.000 1.181 79 K CB -2.192 30.303 32.500 -0.008 0.000 1.218 79 K HN 0.378 8.605 8.250 -0.021 0.011 0.260 80 G N 4.956 113.734 108.800 -0.038 0.000 3.078 80 G HA2 -0.540 3.379 3.960 -0.068 0.000 0.227 80 G HA3 -0.540 3.414 3.960 -0.010 0.000 0.227 80 G C -0.868 173.973 174.900 -0.098 0.000 1.306 80 G CA 0.940 46.011 45.100 -0.048 0.000 0.841 80 G HN 0.345 8.578 8.290 -0.046 0.029 0.530 81 E N 2.233 122.414 120.200 -0.031 0.000 2.392 81 E HA -0.153 4.211 4.350 0.023 0.000 0.264 81 E C -0.307 176.233 176.600 -0.100 0.000 1.024 81 E CA -0.606 55.785 56.400 -0.015 0.000 0.903 81 E CB -0.170 29.572 29.700 0.069 0.000 0.963 81 E HN -0.210 8.065 8.360 0.002 0.086 0.432 82 L N 3.663 124.806 121.223 -0.133 0.000 2.375 82 L HA 0.109 4.341 4.340 -0.179 0.000 0.276 82 L C -0.784 176.039 176.870 -0.079 0.000 1.162 82 L CA -1.135 53.611 54.840 -0.157 0.000 0.991 82 L CB -1.718 40.209 42.059 -0.220 0.000 1.315 82 L HN -0.109 8.092 8.230 -0.048 0.000 0.431 83 V N 6.819 126.692 119.914 -0.067 0.000 2.508 83 V HA 0.145 4.446 4.120 -0.041 -0.206 0.281 83 V C -1.293 174.774 176.094 -0.044 0.000 1.041 83 V CA 0.120 62.392 62.300 -0.046 0.000 1.016 83 V CB 0.994 32.796 31.823 -0.035 0.000 0.984 83 V HN -0.309 7.917 8.190 -0.074 -0.080 0.478 84 I N 9.245 129.798 120.570 -0.028 0.000 2.693 84 I HA 0.740 5.243 4.170 -0.034 -0.353 0.303 84 I C -1.750 174.365 176.117 -0.003 0.000 1.025 84 I CA -2.634 58.654 61.300 -0.021 0.000 1.086 84 I CB 4.645 42.636 38.000 -0.015 0.000 1.268 84 I HN 1.125 9.211 8.210 -0.022 0.111 0.440 85 Q N 4.956 124.753 119.800 -0.007 0.000 2.456 85 Q HA 0.457 4.945 4.340 0.012 -0.141 0.252 85 Q C -0.842 175.167 176.000 0.016 0.000 1.042 85 Q CA -1.494 54.312 55.803 0.005 0.000 0.766 85 Q CB 1.398 30.133 28.738 -0.004 0.000 1.196 85 Q HN 0.476 8.786 8.270 -0.021 -0.053 0.504 86 G N 3.245 112.071 108.800 0.044 0.000 2.336 86 G HA2 0.039 4.031 3.960 0.054 0.000 0.286 86 G HA3 0.039 4.037 3.960 0.063 0.000 0.286 86 G C -1.542 173.427 174.900 0.116 0.000 1.269 86 G CA 0.609 45.749 45.100 0.068 0.000 0.873 86 G HN 0.118 8.437 8.290 0.049 0.000 0.494 87 K N 1.091 121.584 120.400 0.156 0.000 3.277 87 K HA 0.042 4.431 4.320 0.115 0.000 0.280 87 K C -1.198 175.558 176.600 0.260 0.000 1.182 87 K CA -0.393 55.997 56.287 0.171 0.000 1.219 87 K CB -0.861 31.728 32.500 0.148 0.000 1.373 87 K HN -0.160 8.179 8.250 0.148 0.000 0.392 88 F N -0.251 119.693 119.950 -0.009 0.000 2.923 88 F HA 0.060 4.560 4.527 -0.044 0.000 0.314 88 F C -1.759 174.024 175.800 -0.029 0.000 1.196 88 F CA -1.488 56.492 58.000 -0.034 0.000 1.320 88 F CB 1.164 40.134 39.000 -0.049 0.000 0.953 88 F HN -0.304 8.046 8.300 0.277 0.117 0.505 89 S N -0.948 114.746 115.700 -0.010 0.000 2.505 89 S HA 0.368 4.825 4.470 -0.022 0.000 0.280 89 S C 0.228 174.810 174.600 -0.029 0.000 1.197 89 S CA -1.704 56.487 58.200 -0.015 0.000 1.138 89 S CB -0.331 62.876 63.200 0.012 0.000 1.010 89 S HN -0.365 7.866 8.310 -0.000 0.079 0.480 90 S N 2.660 118.344 115.700 -0.027 0.000 2.580 90 S HA -0.482 4.192 4.470 0.056 -0.170 0.251 90 S C -0.331 174.259 174.600 -0.017 0.000 1.281 90 S CA 2.724 60.930 58.200 0.010 0.000 1.558 90 S CB -0.951 62.262 63.200 0.021 0.000 1.996 90 S HN 0.598 8.888 8.310 -0.035 0.000 0.656 91 Q N -0.676 119.091 119.800 -0.057 0.000 2.442 91 Q HA 0.031 4.345 4.340 -0.043 0.000 0.175 91 Q C 1.440 177.341 176.000 -0.166 0.000 1.096 91 Q CA 0.941 56.700 55.803 -0.073 0.000 1.009 91 Q CB 1.194 29.904 28.738 -0.046 0.000 2.678 91 Q HN -0.532 7.579 8.270 -0.058 0.124 0.509 92 V N -4.983 114.823 119.914 -0.180 0.000 0.671 92 V HA -0.601 3.436 4.120 -0.138 0.000 0.092 92 V C 1.538 177.449 176.094 -0.305 0.000 1.074 92 V CA 3.264 65.375 62.300 -0.315 0.000 3.161 92 V CB -2.324 29.075 31.823 -0.706 0.000 0.350 92 V HN 0.258 8.395 8.190 -0.089 0.000 0.326 93 I N 1.179 121.477 120.570 -0.453 0.000 2.151 93 I HA -0.584 3.466 4.170 -0.200 0.000 0.243 93 I C 1.960 178.012 176.117 -0.109 0.000 1.080 93 I CA 3.712 64.874 61.300 -0.229 0.000 1.339 93 I CB -0.674 37.269 38.000 -0.094 0.000 1.039 93 I HN -0.254 7.510 8.210 -0.743 0.000 0.409 94 N N -1.466 117.190 118.700 -0.073 0.000 2.188 94 N HA -0.265 4.438 4.740 -0.063 0.000 0.184 94 N C 1.918 177.417 175.510 -0.019 0.000 1.018 94 N CA 4.050 57.078 53.050 -0.038 0.000 0.858 94 N CB -0.324 38.168 38.487 0.008 0.000 0.989 94 N HN 0.024 8.354 8.380 -0.082 0.000 0.426 95 T N 2.764 117.305 114.554 -0.022 0.000 2.746 95 T HA -0.366 3.988 4.350 0.007 0.000 0.267 95 T C 1.295 176.013 174.700 0.031 0.000 1.039 95 T CA 4.793 66.895 62.100 0.004 0.000 1.142 95 T CB -0.264 68.609 68.868 0.007 0.000 0.866 95 T HN -0.658 7.552 8.240 -0.049 0.000 0.444 96 L N 1.147 122.394 121.223 0.040 0.000 2.046 96 L HA -0.313 4.093 4.340 0.109 0.000 0.208 96 L C 1.746 178.700 176.870 0.138 0.000 1.077 96 L CA 3.381 58.280 54.840 0.099 0.000 0.747 96 L CB 0.006 42.138 42.059 0.122 0.000 0.896 96 L HN 0.279 8.443 8.230 0.004 0.068 0.432 97 M N -1.375 118.285 119.600 0.101 0.000 2.296 97 M HA -0.312 4.375 4.480 0.345 0.000 0.265 97 M C 1.518 177.870 176.300 0.086 0.000 1.064 97 M CA 2.555 57.952 55.300 0.163 0.000 1.109 97 M CB -1.235 31.409 32.600 0.072 0.000 1.396 97 M HN 0.457 8.655 8.290 0.031 0.110 0.430 98 E N -0.194 120.032 120.200 0.043 0.000 2.118 98 E HA -0.438 3.914 4.350 0.004 0.000 0.195 98 E C 1.007 177.617 176.600 0.017 0.000 0.992 98 E CA 3.315 59.726 56.400 0.018 0.000 0.804 98 E CB -0.038 29.669 29.700 0.012 0.000 0.741 98 E HN 0.062 8.337 8.360 0.036 0.107 0.458 99 R N -4.750 115.777 120.500 0.045 0.000 2.127 99 R HA -0.128 4.220 4.340 0.012 0.000 0.217 99 R C 2.035 178.365 176.300 0.050 0.000 1.074 99 R CA 1.944 58.068 56.100 0.039 0.000 0.991 99 R CB -0.247 30.074 30.300 0.036 0.000 0.895 99 R HN -0.900 7.408 8.270 0.064 0.000 0.450 100 F N 1.595 121.553 119.950 0.012 0.000 2.012 100 F HA -0.259 4.287 4.527 0.032 0.000 0.289 100 F C 1.592 177.400 175.800 0.013 0.000 1.185 100 F CA 2.904 60.917 58.000 0.022 0.000 1.149 100 F CB 0.242 39.260 39.000 0.030 0.000 0.994 100 F HN 0.125 8.398 8.300 0.230 0.165 0.481 101 L N -1.504 119.406 121.223 -0.521 0.000 2.042 101 L HA -0.327 3.581 4.340 -0.721 0.000 0.210 101 L C 1.093 177.814 176.870 -0.247 0.000 1.076 101 L CA 2.694 57.271 54.840 -0.438 0.000 0.749 101 L CB 0.079 42.086 42.059 -0.086 0.000 0.893 101 L HN -0.545 7.625 8.230 0.027 0.076 0.432 102 K N -3.549 116.773 120.400 -0.130 0.000 2.577 102 K HA 0.051 4.331 4.320 -0.066 0.000 0.210 102 K C 0.642 177.220 176.600 -0.036 0.000 1.048 102 K CA -0.655 55.593 56.287 -0.065 0.000 1.188 102 K CB -0.917 31.564 32.500 -0.031 0.000 0.910 102 K HN -0.169 8.026 8.250 -0.092 0.000 0.483 103 A N 1.308 124.086 122.820 -0.070 0.000 1.903 103 A HA -0.302 4.099 4.320 -0.032 -0.100 0.219 103 A C 0.953 178.557 177.584 0.033 0.000 1.191 103 A CA 3.397 55.415 52.037 -0.031 0.000 0.638 103 A CB -0.529 18.431 19.000 -0.066 0.000 0.823 103 A HN -0.392 7.563 8.150 -0.156 0.101 0.451 104 Y N -2.343 117.908 120.300 -0.082 0.000 2.403 104 Y HA -0.085 4.657 4.550 -0.052 -0.224 0.291 104 Y C 1.474 177.346 175.900 -0.046 0.000 1.143 104 Y CA 3.043 61.108 58.100 -0.060 0.000 1.257 104 Y CB 0.300 38.723 38.460 -0.062 0.000 0.984 104 Y HN 0.012 8.387 8.280 0.158 0.000 0.550 105 V N -0.956 119.025 119.914 0.113 0.000 3.212 105 V HA -0.096 4.052 4.120 0.047 0.000 0.244 105 V C 1.461 177.558 176.094 0.006 0.000 1.151 105 V CA 1.047 63.377 62.300 0.051 0.000 1.119 105 V CB 0.605 32.460 31.823 0.053 0.000 0.838 105 V HN -0.140 8.072 8.190 0.101 0.038 0.470 106 E N 2.270 122.471 120.200 0.000 0.000 2.085 106 E HA -0.236 4.109 4.350 -0.009 0.000 0.194 106 E C 0.594 177.178 176.600 -0.026 0.000 0.994 106 E CA 2.856 59.249 56.400 -0.012 0.000 0.801 106 E CB 0.170 29.864 29.700 -0.011 0.000 0.743 106 E HN 0.361 8.620 8.360 0.009 0.106 0.453 107 C N 0.885 120.160 119.300 -0.041 0.000 2.248 107 C HA 0.139 4.565 4.460 -0.058 0.000 0.320 107 C C -1.347 173.578 174.990 -0.108 0.000 1.065 107 C CA -1.846 57.131 59.018 -0.068 0.000 1.558 107 C CB -1.404 26.291 27.740 -0.076 0.000 1.787 107 C HN 0.247 8.455 8.230 -0.036 0.000 0.426 108 S N 8.936 124.589 115.700 -0.079 0.000 2.643 108 S HA -0.227 4.407 4.470 -0.061 -0.200 0.329 108 S C 0.020 174.531 174.600 -0.148 0.000 1.193 108 S CA 1.029 59.181 58.200 -0.080 0.000 1.293 108 S CB -0.842 62.336 63.200 -0.037 0.000 1.205 108 S HN 0.321 8.598 8.310 -0.055 0.000 0.550 109 T N 5.263 119.637 114.554 -0.300 0.000 2.487 109 T HA -0.466 3.690 4.350 -0.744 -0.252 0.490 109 T C 0.006 174.559 174.700 -0.244 0.000 0.794 109 T CA 1.386 63.211 62.100 -0.459 0.000 3.697 109 T CB -0.667 67.953 68.868 -0.413 0.000 0.878 109 T HN 0.583 8.625 8.240 -0.330 0.000 0.259 110 C N 9.277 128.444 119.300 -0.220 0.000 2.773 110 C HA -0.254 4.142 4.460 -0.105 0.000 0.442 110 C C -0.359 174.563 174.990 -0.113 0.000 1.028 110 C CA -1.351 57.588 59.018 -0.133 0.000 1.164 110 C CB -2.697 24.975 27.740 -0.113 0.000 1.593 110 C HN 0.663 9.140 8.230 -0.269 -0.409 0.557 111 K N 3.287 123.631 120.400 -0.094 0.000 10.479 111 K HA -0.535 3.755 4.320 -0.049 0.000 0.489 111 K C 0.572 177.129 176.600 -0.071 0.000 0.452 111 K CA 3.211 59.460 56.287 -0.064 0.000 1.755 111 K CB -1.888 30.586 32.500 -0.043 0.000 0.798 111 K HN 0.427 8.599 8.250 -0.090 0.024 1.199 112 S N -0.787 114.872 115.700 -0.067 0.000 2.593 112 S HA 0.098 4.533 4.470 -0.058 0.000 0.235 112 S C -0.294 174.256 174.600 -0.083 0.000 1.059 112 S CA 0.428 58.593 58.200 -0.058 0.000 0.953 112 S CB 1.944 65.135 63.200 -0.016 0.000 0.897 112 S HN -0.124 8.151 8.310 -0.058 0.000 0.507 113 L N 3.163 124.333 121.223 -0.088 0.000 2.356 113 L HA 0.268 4.573 4.340 -0.057 0.000 0.264 113 L C -1.341 175.475 176.870 -0.091 0.000 1.029 113 L CA -0.324 54.474 54.840 -0.070 0.000 0.897 113 L CB 1.282 43.315 42.059 -0.043 0.000 1.256 113 L HN -0.126 7.964 8.230 -0.090 0.087 0.444 114 D N 8.729 129.060 120.400 -0.114 0.000 3.008 114 D HA 0.113 4.677 4.640 -0.126 0.000 0.242 114 D C -0.533 175.729 176.300 -0.062 0.000 1.222 114 D CA -0.536 53.394 54.000 -0.116 0.000 0.883 114 D CB -1.556 39.146 40.800 -0.164 0.000 1.110 114 D HN 0.318 8.620 8.370 -0.112 0.000 0.455 115 T N 3.260 117.786 114.554 -0.047 0.000 3.474 115 T HA 0.019 4.358 4.350 -0.018 0.000 0.270 115 T C -0.692 173.991 174.700 -0.027 0.000 1.079 115 T CA 1.414 63.498 62.100 -0.027 0.000 1.110 115 T CB -1.037 67.819 68.868 -0.021 0.000 1.087 115 T HN -0.157 7.962 8.240 -0.054 0.088 0.784 116 I N 4.149 124.703 120.570 -0.026 0.000 2.739 116 I HA 0.134 4.290 4.170 -0.024 0.000 0.289 116 I C -2.691 173.410 176.117 -0.027 0.000 1.721 116 I CA 0.181 61.465 61.300 -0.027 0.000 0.770 116 I CB 0.877 38.858 38.000 -0.032 0.000 1.821 116 I HN -0.182 7.962 8.210 -0.026 0.050 0.536 117 L N 3.180 124.392 121.223 -0.018 0.000 2.401 117 L HA 0.295 4.626 4.340 -0.015 0.000 0.266 117 L C -0.753 176.103 176.870 -0.023 0.000 0.991 117 L CA -1.184 53.651 54.840 -0.008 0.000 0.818 117 L CB 2.354 44.423 42.059 0.016 0.000 1.321 117 L HN -0.325 7.898 8.230 -0.011 0.000 0.413 118 K N -0.818 119.553 120.400 -0.047 0.000 1.226 118 K HA -0.351 3.857 4.320 -0.186 0.000 0.750 118 K C -1.465 174.934 176.600 -0.335 0.000 1.872 118 K CA 0.844 57.030 56.287 -0.168 0.000 1.268 118 K CB 0.457 32.928 32.500 -0.047 0.000 2.312 118 K HN 0.163 8.401 8.250 -0.019 0.000 0.456 119 K N 1.090 121.056 120.400 -0.724 0.000 2.299 119 K HA 0.137 4.194 4.320 -0.438 0.000 0.268 119 K C -0.815 175.530 176.600 -0.425 0.000 1.075 119 K CA -0.892 54.983 56.287 -0.686 0.000 0.936 119 K CB 0.575 32.381 32.500 -1.157 0.000 1.228 119 K HN 0.360 7.933 8.250 -1.128 0.000 0.454 120 E N 7.540 127.652 120.200 -0.146 0.000 2.780 120 E HA -0.229 4.300 4.350 0.299 0.000 0.234 120 E C -1.436 175.259 176.600 0.157 0.000 1.425 120 E CA 0.120 56.595 56.400 0.125 0.000 1.481 120 E CB -0.463 29.309 29.700 0.119 0.000 1.357 120 E HN 0.473 8.748 8.360 -0.141 0.000 0.431 121 K N -0.929 119.375 120.400 -0.160 0.000 2.482 121 K HA 0.228 4.601 4.320 0.088 0.000 0.257 121 K C -1.452 174.932 176.600 -0.360 0.000 0.969 121 K CA -2.164 54.054 56.287 -0.114 0.000 0.842 121 K CB 3.000 35.472 32.500 -0.046 0.000 1.359 121 K HN 0.059 7.997 8.250 -0.316 0.122 0.441 122 K N 4.413 124.743 120.400 -0.117 0.000 4.444 122 K HA -0.368 3.981 4.320 0.048 0.000 0.281 122 K C -0.856 175.661 176.600 -0.138 0.000 0.817 122 K CA 1.579 57.840 56.287 -0.044 0.000 0.793 122 K CB -2.263 30.248 32.500 0.019 0.000 1.784 122 K HN 0.720 8.996 8.250 0.044 0.000 0.424 123 S N -1.798 113.804 115.700 -0.164 0.000 3.473 123 S HA -0.427 4.291 4.470 0.414 0.000 0.339 123 S C -1.020 173.522 174.600 -0.096 0.000 1.148 123 S CA 1.701 59.915 58.200 0.024 0.000 0.969 123 S CB -0.499 62.755 63.200 0.090 0.000 0.936 123 S HN 0.383 8.720 8.310 0.044 0.000 0.530 124 W N -0.272 120.614 121.300 -0.689 0.000 3.798 124 W HA 0.055 4.613 4.660 -0.171 0.000 0.219 124 W C -1.212 175.161 176.519 -0.243 0.000 1.353 124 W CA 0.128 57.251 57.345 -0.370 0.000 2.514 124 W CB 1.567 30.834 29.460 -0.323 0.000 1.337 124 W HN -0.334 7.160 8.180 -1.068 0.046 0.595 125 Y N -6.701 113.776 120.300 0.294 0.000 2.930 125 Y HA -0.415 4.227 4.550 0.017 -0.081 0.460 125 Y C -1.765 174.197 175.900 0.104 0.000 1.220 125 Y CA 1.105 59.267 58.100 0.104 0.000 2.375 125 Y CB -1.576 36.942 38.460 0.097 0.000 1.258 125 Y HN -0.134 7.939 8.280 -0.345 0.000 0.628 126 I N 0.407 121.135 120.570 0.263 0.000 2.509 126 I HA 0.232 4.525 4.170 0.206 0.000 0.293 126 I C -1.724 174.495 176.117 0.169 0.000 1.020 126 I CA -1.433 59.977 61.300 0.184 0.000 1.088 126 I CB 2.702 40.769 38.000 0.112 0.000 1.267 126 I HN 0.245 8.630 8.210 0.292 0.000 0.430 127 V N 10.949 130.960 119.914 0.161 0.000 2.318 127 V HA 0.135 4.323 4.120 0.113 0.000 0.271 127 V C -0.204 175.947 176.094 0.096 0.000 1.030 127 V CA -0.595 61.779 62.300 0.125 0.000 0.844 127 V CB -0.723 31.178 31.823 0.130 0.000 1.015 127 V HN 0.306 8.604 8.190 0.180 0.000 0.460 128 C N 4.878 124.219 119.300 0.070 0.000 0.168 128 C HA -0.381 4.290 4.460 0.041 -0.186 0.017 128 C C 0.291 175.312 174.990 0.052 0.000 0.171 128 C CA 0.362 59.411 59.018 0.051 0.000 0.499 128 C CB -1.046 26.721 27.740 0.045 0.000 3.212 128 C HN 0.250 8.519 8.230 0.065 0.000 1.118 129 L N 1.132 122.383 121.223 0.045 0.000 3.783 129 L HA -0.474 3.891 4.340 0.042 0.000 0.053 129 L C 0.337 177.227 176.870 0.033 0.000 4.185 129 L CA 2.775 57.641 54.840 0.043 0.000 0.841 129 L CB -1.678 40.411 42.059 0.049 0.000 3.418 129 L HN 0.389 8.644 8.230 0.042 0.000 0.835 130 A N -1.081 121.756 122.820 0.029 0.000 1.969 130 A HA -0.166 4.155 4.320 0.001 0.000 0.218 130 A C -0.633 176.958 177.584 0.011 0.000 1.169 130 A CA 1.666 53.711 52.037 0.012 0.000 0.635 130 A CB 0.373 19.379 19.000 0.011 0.000 0.810 130 A HN 0.082 8.256 8.150 0.039 0.000 0.445 131 C N -5.261 114.052 119.300 0.021 0.000 2.456 131 C HA 0.390 4.855 4.460 0.009 0.000 0.325 131 C C 1.462 176.462 174.990 0.016 0.000 1.217 131 C CA -3.267 55.761 59.018 0.016 0.000 1.687 131 C CB 2.120 29.873 27.740 0.022 0.000 2.270 131 C HN -0.219 7.900 8.230 0.032 0.131 0.499 132 G N 2.208 111.013 108.800 0.009 0.000 2.442 132 G HA2 -0.320 3.646 3.960 0.010 0.000 0.219 132 G HA3 -0.320 3.642 3.960 0.004 0.000 0.219 132 G C -0.801 174.104 174.900 0.008 0.000 1.141 132 G CA 1.418 46.523 45.100 0.007 0.000 0.763 132 G HN 0.511 8.804 8.290 0.004 0.000 0.554 133 A N -0.028 122.795 122.820 0.005 0.000 2.386 133 A HA 0.208 4.533 4.320 0.008 0.000 0.311 133 A C -1.199 176.390 177.584 0.008 0.000 1.068 133 A CA -0.799 51.240 52.037 0.003 0.000 0.743 133 A CB 2.015 21.009 19.000 -0.009 0.000 1.258 133 A HN -0.709 7.431 8.150 0.003 0.012 0.429 134 Q N 1.197 121.007 119.800 0.016 0.000 2.395 134 Q HA -0.281 4.238 4.340 0.052 -0.147 0.271 134 Q C 0.391 176.386 176.000 -0.007 0.000 1.026 134 Q CA -0.095 55.728 55.803 0.032 0.000 0.900 134 Q CB 0.032 28.799 28.738 0.048 0.000 1.266 134 Q HN 0.061 8.341 8.270 0.017 0.000 0.430 135 T N 2.810 117.366 114.554 0.004 0.000 3.389 135 T HA -0.260 4.008 4.350 -0.136 0.000 0.422 135 T C -1.308 173.253 174.700 -0.231 0.000 0.767 135 T CA 0.283 62.269 62.100 -0.189 0.000 2.199 135 T CB -0.706 67.981 68.868 -0.303 0.000 1.700 135 T HN 0.030 8.323 8.240 0.088 0.000 0.698 136 P HA 0.253 4.624 4.420 -0.082 0.000 0.214 136 P C -1.137 176.117 177.300 -0.077 0.000 1.807 136 P CA -0.615 62.442 63.100 -0.072 0.000 0.921 136 P CB -0.923 30.771 31.700 -0.010 0.000 1.835 137 V N 1.616 121.410 119.914 -0.200 0.000 2.214 137 V HA -0.363 3.755 4.120 -0.003 0.000 0.245 137 V C -0.183 175.891 176.094 -0.034 0.000 1.047 137 V CA 1.320 63.544 62.300 -0.127 0.000 0.998 137 V CB 1.111 32.754 31.823 -0.299 0.000 0.633 137 V HN -0.443 7.470 8.190 -0.327 0.081 0.446 138 K N -3.909 116.459 120.400 -0.053 0.000 7.163 138 K HA -0.145 4.155 4.320 -0.033 0.000 0.574 138 K C -2.339 174.256 176.600 -0.008 0.000 2.584 138 K CA -0.209 56.062 56.287 -0.027 0.000 2.032 138 K CB -1.429 31.058 32.500 -0.022 0.000 2.177 138 K HN 0.263 8.459 8.250 -0.090 0.000 0.203 139 P HA 0.219 4.642 4.420 0.004 0.000 0.279 139 P C -0.271 177.029 177.300 -0.001 0.000 1.252 139 P CA -0.627 62.473 63.100 -0.000 0.000 0.811 139 P CB 0.499 32.198 31.700 -0.002 0.000 1.035 140 L N 0.000 121.224 121.223 0.002 0.000 2.949 140 L HA 0.000 4.340 4.340 0.001 0.000 0.249 140 L CA 0.000 54.840 54.840 0.001 0.000 0.813 140 L CB 0.000 42.060 42.059 0.002 0.000 0.961 140 L HN 0.000 8.232 8.230 0.004 0.000 0.502