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 3m08_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRKAVP R 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 T HA 0.000 4.281 4.350 -0.115 0.000 0.228 1 T C 0.000 174.658 174.700 -0.071 0.000 1.109 1 T CA 0.000 61.972 62.100 -0.213 0.000 1.349 1 T CB 0.000 68.495 68.868 -0.622 0.000 0.612 2 L N 6.486 127.709 121.223 0.000 0.000 2.319 2 L HA 0.774 5.297 4.340 0.023 -0.170 0.281 2 L C -2.405 174.515 176.870 0.083 0.000 1.005 2 L CA -1.480 53.388 54.840 0.047 0.000 0.828 2 L CB 3.090 45.200 42.059 0.085 0.000 1.227 2 L HN 0.625 9.227 8.230 0.010 -0.365 0.415 3 S N 5.567 121.300 115.700 0.055 0.000 2.568 3 S HA 0.781 5.611 4.470 0.195 -0.243 0.293 3 S C -1.358 173.391 174.600 0.248 0.000 1.089 3 S CA -1.549 56.748 58.200 0.162 0.000 0.945 3 S CB 3.698 67.033 63.200 0.225 0.000 1.077 3 S HN 0.903 9.181 8.310 -0.053 0.000 0.485 4 I N 1.709 122.450 120.570 0.286 0.000 2.440 4 I HA 0.070 4.631 4.170 0.443 -0.125 0.294 4 I C -1.990 174.356 176.117 0.382 0.000 0.995 4 I CA 0.046 61.552 61.300 0.343 0.000 1.306 4 I CB 2.049 40.191 38.000 0.236 0.000 1.407 4 I HN 0.577 8.920 8.210 0.221 0.000 0.501 5 L N 7.949 129.429 121.223 0.429 0.000 2.404 5 L HA 0.899 5.618 4.340 0.316 -0.189 0.272 5 L C -2.304 174.678 176.870 0.187 0.000 0.980 5 L CA -1.326 53.715 54.840 0.335 0.000 0.836 5 L CB 2.901 45.187 42.059 0.379 0.000 1.238 5 L HN 0.299 8.859 8.230 0.551 0.000 0.408 6 V N 3.634 123.535 119.914 -0.021 0.000 3.147 6 V HA 0.345 4.471 4.120 0.009 0.000 0.299 6 V C -3.165 172.826 176.094 -0.171 0.000 1.302 6 V CA -1.660 60.537 62.300 -0.172 0.000 1.015 6 V CB 4.000 35.376 31.823 -0.746 0.000 1.086 6 V HN 0.500 8.686 8.190 -0.006 0.000 0.437 7 A N 5.143 127.925 122.820 -0.063 0.000 2.318 7 A HA 0.879 5.247 4.320 -0.265 -0.207 0.317 7 A C -1.801 175.797 177.584 0.022 0.000 1.159 7 A CA -1.898 50.085 52.037 -0.090 0.000 0.799 7 A CB 2.301 21.338 19.000 0.061 0.000 1.194 7 A HN 0.304 8.481 8.150 0.045 0.000 0.479 8 H N 1.409 120.380 119.070 -0.165 0.000 2.895 8 H HA 1.041 5.909 4.556 0.214 -0.183 0.373 8 H C -0.773 174.455 175.328 -0.168 0.000 1.174 8 H CA -2.787 53.235 56.048 -0.044 0.000 1.144 8 H CB 3.153 32.896 29.762 -0.031 0.000 1.793 8 H HN 0.222 8.122 8.280 -0.633 0.000 0.551 9 D N 0.261 120.784 120.400 0.204 0.000 2.469 9 D HA 0.387 5.164 4.640 -0.104 -0.199 0.278 9 D C 1.782 178.241 176.300 0.266 0.000 1.231 9 D CA -2.553 51.517 54.000 0.117 0.000 1.075 9 D CB 1.397 42.347 40.800 0.250 0.000 1.121 9 D HN 0.067 8.631 8.370 0.322 0.000 0.571 10 L N -3.390 117.943 121.223 0.183 0.000 2.353 10 L HA -0.257 4.179 4.340 0.160 0.000 0.220 10 L C 0.844 177.808 176.870 0.156 0.000 1.133 10 L CA 2.134 57.067 54.840 0.154 0.000 0.798 10 L CB 0.005 42.124 42.059 0.100 0.000 0.922 10 L HN -0.117 8.215 8.230 0.170 0.000 0.445 11 Q N -3.968 115.946 119.800 0.191 0.000 2.172 11 Q HA 0.063 4.494 4.340 0.152 0.000 0.217 11 Q C -0.163 176.004 176.000 0.278 0.000 0.832 11 Q CA -0.654 55.275 55.803 0.211 0.000 1.010 11 Q CB 0.975 29.861 28.738 0.247 0.000 1.133 11 Q HN -0.045 8.707 8.270 0.219 -0.351 0.489 12 R N -6.473 114.127 120.500 0.167 0.000 3.951 12 R HA -0.492 3.783 4.340 -0.202 -0.055 0.352 12 R C -1.336 175.056 176.300 0.154 0.000 1.178 12 R CA 1.450 57.588 56.100 0.062 0.000 0.949 12 R CB -2.357 27.980 30.300 0.061 0.000 1.452 12 R HN 0.139 8.367 8.270 0.195 0.159 0.540 13 V N -0.811 119.091 119.914 -0.020 0.000 2.599 13 V HA -0.259 3.296 4.120 -1.163 -0.133 0.300 13 V C 0.842 176.969 176.094 0.054 0.000 1.034 13 V CA 2.180 64.257 62.300 -0.372 0.000 1.115 13 V CB 0.348 32.039 31.823 -0.218 0.000 0.934 13 V HN -0.387 8.106 8.190 0.105 -0.240 0.485 14 I N -2.474 118.081 120.570 -0.026 0.000 4.403 14 I HA 0.701 5.088 4.170 0.361 0.000 0.331 14 I C -1.106 174.914 176.117 -0.160 0.000 1.327 14 I CA -0.882 60.484 61.300 0.110 0.000 1.175 14 I CB 2.119 40.264 38.000 0.241 0.000 1.165 14 I HN 0.714 8.700 8.210 -0.188 0.112 0.413 15 G N -1.517 107.167 108.800 -0.192 0.000 2.673 15 G HA2 0.418 4.306 3.960 -0.337 0.000 0.292 15 G HA3 0.418 4.305 3.960 -0.121 0.000 0.292 15 G C -3.687 171.196 174.900 -0.029 0.000 1.450 15 G CA 0.388 45.376 45.100 -0.186 0.000 0.837 15 G HN -0.830 7.345 8.290 -0.191 0.000 0.505 16 F N 0.813 120.642 119.950 -0.202 0.000 2.588 16 F HA 0.315 5.087 4.527 -0.079 -0.293 0.318 16 F C -1.481 174.265 175.800 -0.090 0.000 1.155 16 F CA -1.463 56.468 58.000 -0.115 0.000 0.967 16 F CB 3.731 42.675 39.000 -0.093 0.000 1.236 16 F HN 0.676 8.938 8.300 -0.063 0.000 0.455 17 E N 9.164 128.951 120.200 -0.688 0.000 2.228 17 E HA -0.442 3.647 4.350 -0.435 0.000 0.213 17 E C -1.058 175.387 176.600 -0.259 0.000 1.282 17 E CA 1.082 57.163 56.400 -0.532 0.000 0.707 17 E CB -2.279 27.010 29.700 -0.686 0.000 1.150 17 E HN 0.868 9.345 8.360 -0.711 -0.545 0.362 18 N N -8.092 110.499 118.700 -0.180 0.000 2.714 18 N HA -0.507 4.173 4.740 -0.101 0.000 0.250 18 N C -1.736 173.701 175.510 -0.122 0.000 1.117 18 N CA 1.683 54.661 53.050 -0.121 0.000 0.719 18 N CB -0.727 37.702 38.487 -0.097 0.000 1.081 18 N HN 0.373 8.651 8.380 -0.171 0.000 0.557 19 Q N -4.433 115.282 119.800 -0.141 0.000 2.456 19 Q HA 0.392 4.647 4.340 -0.142 0.000 0.283 19 Q C -1.071 174.782 176.000 -0.245 0.000 1.084 19 Q CA -1.567 54.144 55.803 -0.154 0.000 0.801 19 Q CB 4.609 33.278 28.738 -0.116 0.000 1.434 19 Q HN -0.456 7.579 8.270 -0.147 0.146 0.419 20 L N 1.686 122.705 121.223 -0.340 0.000 2.453 20 L HA 0.165 4.035 4.340 -0.783 0.000 0.272 20 L C -0.859 175.564 176.870 -0.743 0.000 1.182 20 L CA -0.222 54.203 54.840 -0.691 0.000 0.858 20 L CB -0.483 41.153 42.059 -0.706 0.000 1.120 20 L HN 0.545 8.617 8.230 -0.264 0.000 0.474 21 P HA -0.003 4.292 4.420 -0.209 0.000 0.229 21 P C -1.630 175.437 177.300 -0.387 0.000 1.160 21 P CA 0.793 63.557 63.100 -0.561 0.000 0.777 21 P CB 0.340 31.741 31.700 -0.498 0.000 0.814 22 W N -3.941 117.176 121.300 -0.306 0.000 2.719 22 W HA 0.264 4.939 4.660 0.026 0.000 0.352 22 W C -1.191 175.307 176.519 -0.035 0.000 1.085 22 W CA -2.656 54.560 57.345 -0.214 0.000 1.187 22 W CB 1.201 30.355 29.460 -0.509 0.000 1.417 22 W HN -1.026 5.995 8.180 -1.868 0.038 0.557 23 H N 3.348 122.548 119.070 0.217 0.000 2.623 23 H HA 0.089 4.702 4.556 0.096 0.000 0.299 23 H C -1.856 173.553 175.328 0.134 0.000 1.052 23 H CA -0.267 55.863 56.048 0.135 0.000 1.231 23 H CB 0.713 30.528 29.762 0.089 0.000 1.389 23 H HN 0.133 8.668 8.280 0.425 0.000 0.469 24 L N 7.479 128.552 121.223 -0.250 0.000 2.492 24 L HA 0.494 4.673 4.340 -0.269 0.000 0.259 24 L C -2.193 174.519 176.870 -0.264 0.000 1.229 24 L CA -2.783 51.902 54.840 -0.258 0.000 0.903 24 L CB 1.621 43.536 42.059 -0.239 0.000 1.114 24 L HN 0.233 8.349 8.230 -0.190 0.000 0.494 25 P HA -0.247 4.086 4.420 -0.146 0.000 0.216 25 P C 1.334 178.598 177.300 -0.060 0.000 1.153 25 P CA 2.484 65.484 63.100 -0.168 0.000 0.858 25 P CB 0.249 31.879 31.700 -0.117 0.000 0.789 26 N N -2.654 116.019 118.700 -0.044 0.000 2.205 26 N HA -0.334 4.449 4.740 0.072 0.000 0.186 26 N C 2.255 177.845 175.510 0.134 0.000 1.015 26 N CA 2.804 55.893 53.050 0.065 0.000 0.862 26 N CB -0.492 38.086 38.487 0.150 0.000 0.986 26 N HN 0.493 9.319 8.380 -0.084 -0.497 0.429 27 D N -0.002 120.425 120.400 0.045 0.000 2.183 27 D HA -0.126 4.752 4.640 0.397 0.000 0.203 27 D C 1.953 178.348 176.300 0.158 0.000 0.969 27 D CA 2.726 56.823 54.000 0.162 0.000 0.842 27 D CB -0.007 40.801 40.800 0.013 0.000 0.957 27 D HN -0.392 7.811 8.370 -0.097 0.109 0.484 28 L N -1.226 120.040 121.223 0.072 0.000 2.156 28 L HA -0.326 4.063 4.340 0.082 0.000 0.208 28 L C 2.110 179.001 176.870 0.037 0.000 1.095 28 L CA 2.573 57.448 54.840 0.059 0.000 0.770 28 L CB -0.303 41.774 42.059 0.030 0.000 0.914 28 L HN -0.792 7.369 8.230 0.025 0.084 0.439 29 K N -0.801 119.620 120.400 0.034 0.000 2.097 29 K HA -0.387 3.923 4.320 -0.016 0.000 0.205 29 K C 2.260 178.847 176.600 -0.023 0.000 1.050 29 K CA 3.633 59.923 56.287 0.005 0.000 0.938 29 K CB -0.353 32.156 32.500 0.015 0.000 0.718 29 K HN 0.008 8.203 8.250 0.041 0.080 0.442 30 H N 0.832 119.834 119.070 -0.112 0.000 2.319 30 H HA -0.269 4.093 4.556 -0.323 0.000 0.299 30 H C 2.053 177.258 175.328 -0.205 0.000 1.092 30 H CA 3.633 59.535 56.048 -0.244 0.000 1.302 30 H CB -0.050 29.519 29.762 -0.322 0.000 1.373 30 H HN -0.278 8.011 8.280 0.154 0.083 0.497 31 V N -0.485 119.343 119.914 -0.144 0.000 2.287 31 V HA -0.605 3.318 4.120 -0.328 0.000 0.248 31 V C 1.675 177.624 176.094 -0.243 0.000 1.053 31 V CA 4.797 66.986 62.300 -0.184 0.000 1.027 31 V CB -0.268 31.590 31.823 0.058 0.000 0.646 31 V HN 0.258 8.483 8.190 0.057 0.000 0.447 32 K N 0.164 120.474 120.400 -0.151 0.000 2.032 32 K HA -0.362 3.866 4.320 -0.153 0.000 0.209 32 K C 2.090 178.567 176.600 -0.204 0.000 1.048 32 K CA 3.529 59.725 56.287 -0.151 0.000 0.927 32 K CB -0.291 32.155 32.500 -0.089 0.000 0.712 32 K HN -0.033 8.165 8.250 -0.087 0.000 0.441 33 K N -0.752 119.513 120.400 -0.224 0.000 2.057 33 K HA -0.214 4.011 4.320 -0.158 0.000 0.207 33 K C 2.200 178.627 176.600 -0.288 0.000 1.049 33 K CA 2.984 59.139 56.287 -0.220 0.000 0.931 33 K CB -0.113 32.264 32.500 -0.205 0.000 0.714 33 K HN -0.309 7.810 8.250 -0.217 0.000 0.440 34 L N -3.442 117.496 121.223 -0.475 0.000 2.093 34 L HA -0.296 3.761 4.340 -0.473 0.000 0.208 34 L C 0.782 177.292 176.870 -0.600 0.000 1.085 34 L CA 2.407 56.874 54.840 -0.621 0.000 0.755 34 L CB 0.437 41.914 42.059 -0.970 0.000 0.904 34 L HN -0.226 7.670 8.230 -0.556 0.000 0.435 35 S N -6.453 108.894 115.700 -0.588 0.000 2.511 35 S HA -0.000 4.082 4.470 -0.646 0.000 0.214 35 S C 0.507 175.010 174.600 -0.162 0.000 0.997 35 S CA 0.292 58.169 58.200 -0.538 0.000 0.908 35 S CB 1.571 64.370 63.200 -0.669 0.000 0.803 35 S HN -0.533 7.481 8.310 -0.492 0.000 0.504 36 T N 6.054 120.514 114.554 -0.157 0.000 2.871 36 T HA -0.433 3.925 4.350 -0.147 -0.096 0.296 36 T C 0.757 175.327 174.700 -0.218 0.000 0.998 36 T CA 3.677 65.689 62.100 -0.147 0.000 1.162 36 T CB -0.120 68.671 68.868 -0.129 0.000 0.947 36 T HN -0.464 7.663 8.240 -0.188 0.000 0.536 37 G N 6.997 115.655 108.800 -0.237 0.000 2.179 37 G HA2 -0.312 3.516 3.960 -0.220 0.000 0.260 37 G HA3 -0.312 3.390 3.960 -0.430 0.000 0.260 37 G C -0.671 173.947 174.900 -0.470 0.000 0.977 37 G CA 0.477 45.367 45.100 -0.350 0.000 0.641 37 G HN 0.807 8.893 8.290 -0.166 0.105 0.533 38 H N 0.007 119.074 119.070 -0.004 0.000 3.664 38 H HA 0.646 5.245 4.556 0.072 0.000 0.282 38 H C -1.320 174.029 175.328 0.035 0.000 1.666 38 H CA -1.175 54.911 56.048 0.063 0.000 1.548 38 H CB 2.484 32.360 29.762 0.189 0.000 1.247 38 H HN -0.121 8.046 8.280 -0.093 0.056 0.857 39 T N 1.251 115.956 114.554 0.252 0.000 2.848 39 T HA 0.506 5.039 4.350 0.041 -0.158 0.285 39 T C -1.655 173.115 174.700 0.116 0.000 0.995 39 T CA -0.299 61.869 62.100 0.113 0.000 0.970 39 T CB 1.661 70.578 68.868 0.082 0.000 0.976 39 T HN -0.071 8.397 8.240 0.380 0.000 0.441 40 L N 6.293 127.502 121.223 -0.023 0.000 2.296 40 L HA 0.659 5.196 4.340 0.046 -0.169 0.286 40 L C -1.683 175.169 176.870 -0.031 0.000 1.023 40 L CA -1.181 53.608 54.840 -0.085 0.000 0.812 40 L CB 2.078 43.866 42.059 -0.452 0.000 1.223 40 L HN 1.065 9.254 8.230 -0.069 0.000 0.421 41 V N 4.071 124.017 119.914 0.052 0.000 2.417 41 V HA 0.682 4.987 4.120 -0.025 -0.201 0.291 41 V C -1.180 174.960 176.094 0.076 0.000 1.024 41 V CA -1.277 61.037 62.300 0.023 0.000 0.861 41 V CB 1.665 33.486 31.823 -0.004 0.000 0.985 41 V HN 0.873 9.141 8.190 0.130 0.000 0.436 42 M N 4.483 124.107 119.600 0.039 0.000 2.531 42 M HA 1.015 5.707 4.480 0.040 -0.188 0.286 42 M C -1.279 175.009 176.300 -0.021 0.000 1.232 42 M CA -1.927 53.414 55.300 0.068 0.000 0.877 42 M CB 5.010 37.753 32.600 0.238 0.000 1.726 42 M HN 0.679 8.958 8.290 -0.017 0.000 0.463 43 G N -0.947 107.825 108.800 -0.047 0.000 2.606 43 G HA2 0.216 4.250 3.960 -0.095 0.000 0.252 43 G HA3 0.216 4.133 3.960 -0.072 0.000 0.252 43 G C -0.594 174.290 174.900 -0.026 0.000 1.206 43 G CA -0.685 44.376 45.100 -0.066 0.000 0.861 43 G HN 0.656 8.780 8.290 -0.074 0.122 0.561 44 R N 2.177 122.641 120.500 -0.060 0.000 2.096 44 R HA -0.377 3.932 4.340 -0.052 0.000 0.235 44 R C 1.918 178.281 176.300 0.105 0.000 1.127 44 R CA 3.073 59.162 56.100 -0.019 0.000 0.968 44 R CB -0.193 30.067 30.300 -0.068 0.000 0.861 44 R HN -0.093 8.128 8.270 -0.083 0.000 0.440 45 K N -1.793 118.638 120.400 0.052 0.000 2.057 45 K HA -0.257 4.100 4.320 0.061 0.000 0.206 45 K C 2.451 179.077 176.600 0.043 0.000 1.050 45 K CA 3.294 59.608 56.287 0.045 0.000 0.935 45 K CB -1.167 31.339 32.500 0.009 0.000 0.715 45 K HN 0.273 8.533 8.250 0.016 0.000 0.439 46 T N 1.413 115.992 114.554 0.042 0.000 2.720 46 T HA -0.374 3.976 4.350 -0.000 0.000 0.268 46 T C 1.166 175.934 174.700 0.114 0.000 1.037 46 T CA 4.566 66.694 62.100 0.048 0.000 1.144 46 T CB -0.214 68.676 68.868 0.037 0.000 0.864 46 T HN -0.268 7.987 8.240 0.024 0.000 0.444 47 F N 2.868 122.848 119.950 0.049 0.000 2.102 47 F HA -0.330 4.259 4.527 0.103 0.000 0.298 47 F C 1.207 177.057 175.800 0.084 0.000 1.105 47 F CA 3.044 61.094 58.000 0.083 0.000 1.239 47 F CB 0.121 39.179 39.000 0.096 0.000 0.991 47 F HN -0.253 8.145 8.300 0.280 0.070 0.474 48 E N -1.990 118.232 120.200 0.037 0.000 2.153 48 E HA -0.439 3.802 4.350 -0.181 0.000 0.194 48 E C 2.854 179.366 176.600 -0.146 0.000 0.988 48 E CA 2.627 58.986 56.400 -0.068 0.000 0.811 48 E CB -0.959 28.793 29.700 0.086 0.000 0.746 48 E HN 0.032 8.527 8.360 0.226 0.000 0.466 49 S N -0.590 115.049 115.700 -0.101 0.000 2.355 49 S HA -0.244 4.172 4.470 -0.089 0.000 0.222 49 S C 2.025 176.547 174.600 -0.130 0.000 1.031 49 S CA 2.763 60.904 58.200 -0.098 0.000 0.993 49 S CB 0.026 63.182 63.200 -0.073 0.000 0.859 49 S HN -0.363 7.817 8.310 -0.050 0.100 0.453 50 I N -0.906 119.571 120.570 -0.156 0.000 2.315 50 I HA -0.395 3.724 4.170 -0.086 0.000 0.248 50 I C 1.206 177.180 176.117 -0.239 0.000 1.117 50 I CA 2.195 63.406 61.300 -0.150 0.000 1.404 50 I CB 0.532 38.486 38.000 -0.075 0.000 1.071 50 I HN -0.450 7.675 8.210 -0.141 0.000 0.419 51 G N -1.946 106.591 108.800 -0.438 0.000 2.258 51 G HA2 -0.375 3.453 3.960 -0.359 0.000 0.233 51 G HA3 -0.375 3.452 3.960 -0.221 0.000 0.233 51 G C -1.403 173.248 174.900 -0.415 0.000 1.006 51 G CA 0.130 45.002 45.100 -0.379 0.000 0.620 51 G HN 0.149 8.057 8.290 -0.636 0.000 0.511 52 K N -2.282 117.877 120.400 -0.402 0.000 2.578 52 K HA 0.343 4.683 4.320 0.033 0.000 0.287 52 K C -3.277 173.374 176.600 0.086 0.000 1.010 52 K CA -3.211 53.016 56.287 -0.100 0.000 0.889 52 K CB 0.679 33.167 32.500 -0.020 0.000 1.514 52 K HN -0.566 7.385 8.250 -0.384 0.069 0.424 53 P HA -0.067 4.680 4.420 0.345 -0.120 0.272 53 P C -0.807 176.542 177.300 0.081 0.000 1.223 53 P CA -0.655 62.589 63.100 0.239 0.000 0.784 53 P CB 0.362 32.158 31.700 0.160 0.000 0.923 54 L N 1.798 123.038 121.223 0.028 0.000 2.331 54 L HA 0.349 4.683 4.340 -0.010 0.000 0.278 54 L C -1.029 175.818 176.870 -0.038 0.000 1.106 54 L CA -2.471 52.355 54.840 -0.024 0.000 0.824 54 L CB -0.408 41.605 42.059 -0.076 0.000 1.142 54 L HN 0.079 8.654 8.230 0.021 -0.333 0.443 55 P HA 0.031 4.435 4.420 -0.027 0.000 0.269 55 P C -0.968 176.298 177.300 -0.055 0.000 1.215 55 P CA 0.156 63.235 63.100 -0.035 0.000 0.780 55 P CB 0.634 32.317 31.700 -0.028 0.000 0.898 56 N N -2.992 115.676 118.700 -0.054 0.000 2.815 56 N HA -0.408 4.296 4.740 -0.060 0.000 0.249 56 N C -1.506 173.952 175.510 -0.087 0.000 1.114 56 N CA 1.210 54.219 53.050 -0.067 0.000 0.717 56 N CB -1.329 37.117 38.487 -0.068 0.000 1.074 56 N HN 0.435 8.790 8.380 -0.043 0.000 0.555 57 R N -4.431 116.021 120.500 -0.081 0.000 2.728 57 R HA 0.236 4.527 4.340 -0.082 0.000 0.274 57 R C -2.466 173.794 176.300 -0.065 0.000 1.032 57 R CA -0.987 55.063 56.100 -0.084 0.000 0.866 57 R CB 1.988 32.224 30.300 -0.107 0.000 1.263 57 R HN -0.924 7.305 8.270 -0.069 0.000 0.475 58 R N 0.719 121.190 120.500 -0.047 0.000 2.347 58 R HA -0.022 4.295 4.340 -0.039 0.000 0.304 58 R C -1.719 174.545 176.300 -0.059 0.000 1.072 58 R CA -0.051 56.025 56.100 -0.040 0.000 0.980 58 R CB 0.905 31.192 30.300 -0.021 0.000 0.986 58 R HN 0.428 8.679 8.270 -0.031 0.000 0.448 59 N N 6.601 125.267 118.700 -0.058 0.000 2.437 59 N HA 0.214 4.897 4.740 -0.095 0.000 0.259 59 N C -1.767 173.693 175.510 -0.083 0.000 0.983 59 N CA 0.327 53.337 53.050 -0.067 0.000 0.937 59 N CB 1.764 40.239 38.487 -0.019 0.000 1.122 59 N HN 0.504 8.857 8.380 -0.045 0.000 0.499 60 V N 5.497 125.357 119.914 -0.090 0.000 2.448 60 V HA 0.785 5.069 4.120 -0.130 -0.242 0.295 60 V C -1.519 174.483 176.094 -0.153 0.000 1.025 60 V CA -1.400 60.830 62.300 -0.117 0.000 0.859 60 V CB 2.451 34.218 31.823 -0.093 0.000 0.988 60 V HN 1.052 9.194 8.190 -0.081 0.000 0.431 61 V N 7.087 126.852 119.914 -0.249 0.000 2.417 61 V HA 0.630 4.819 4.120 -0.221 -0.201 0.291 61 V C -1.564 174.305 176.094 -0.375 0.000 1.024 61 V CA -1.892 60.202 62.300 -0.343 0.000 0.861 61 V CB 2.822 34.280 31.823 -0.608 0.000 0.985 61 V HN 0.889 8.922 8.190 -0.261 0.000 0.436 62 L N 9.066 130.124 121.223 -0.275 0.000 2.264 62 L HA 0.699 5.095 4.340 -0.260 -0.212 0.289 62 L C -2.021 174.710 176.870 -0.232 0.000 1.044 62 L CA -1.239 53.462 54.840 -0.232 0.000 0.807 62 L CB 1.439 43.413 42.059 -0.143 0.000 1.192 62 L HN 0.638 8.745 8.230 -0.206 0.000 0.425 63 T N 4.872 119.304 114.554 -0.203 0.000 2.885 63 T HA 0.360 4.653 4.350 -0.096 0.000 0.322 63 T C -0.689 174.068 174.700 0.094 0.000 1.387 63 T CA -1.484 60.545 62.100 -0.119 0.000 1.041 63 T CB 1.554 70.249 68.868 -0.288 0.000 1.287 63 T HN 0.258 8.383 8.240 -0.192 0.000 0.491 64 S N 3.891 119.630 115.700 0.065 0.000 2.558 64 S HA 0.073 4.597 4.470 0.090 0.000 0.217 64 S C -0.464 174.148 174.600 0.021 0.000 0.975 64 S CA 1.406 59.640 58.200 0.057 0.000 0.912 64 S CB -0.079 63.128 63.200 0.012 0.000 0.776 64 S HN 0.452 8.774 8.310 0.021 0.000 0.526 65 D N 3.251 123.703 120.400 0.087 0.000 2.359 65 D HA 0.066 4.738 4.640 0.052 0.000 0.250 65 D C 0.779 177.171 176.300 0.153 0.000 1.264 65 D CA -0.188 53.878 54.000 0.110 0.000 0.911 65 D CB 0.200 41.112 40.800 0.185 0.000 1.056 65 D HN -0.455 7.914 8.370 0.087 0.052 0.499 66 T N 3.768 118.316 114.554 -0.011 0.000 3.113 66 T HA -0.042 4.267 4.350 -0.069 0.000 0.263 66 T C 1.069 175.821 174.700 0.085 0.000 1.143 66 T CA 1.791 63.863 62.100 -0.047 0.000 1.090 66 T CB -0.152 68.622 68.868 -0.157 0.000 0.922 66 T HN 0.259 8.468 8.240 -0.052 0.000 0.521 67 S N 1.228 116.990 115.700 0.103 0.000 2.548 67 S HA -0.025 4.483 4.470 0.063 0.000 0.215 67 S C -0.727 173.942 174.600 0.115 0.000 0.976 67 S CA 0.430 58.681 58.200 0.086 0.000 0.908 67 S CB 0.645 63.875 63.200 0.050 0.000 0.781 67 S HN -0.437 8.208 8.310 0.100 -0.275 0.519 68 F N 3.178 123.158 119.950 0.051 0.000 2.571 68 F HA -0.270 4.270 4.527 0.021 0.000 0.384 68 F C -1.045 174.757 175.800 0.003 0.000 1.058 68 F CA 1.467 59.484 58.000 0.028 0.000 1.200 68 F CB 0.293 39.311 39.000 0.030 0.000 1.077 68 F HN -0.758 7.589 8.300 0.359 0.168 0.558 69 N N 6.777 125.231 118.700 -0.409 0.000 2.542 69 N HA 0.088 4.768 4.740 -0.101 0.000 0.288 69 N C -2.362 172.910 175.510 -0.396 0.000 1.115 69 N CA -0.122 52.774 53.050 -0.257 0.000 0.924 69 N CB 2.307 40.732 38.487 -0.102 0.000 1.526 69 N HN 0.007 8.008 8.380 -0.632 0.000 0.515 70 V N 4.987 124.704 119.914 -0.328 0.000 2.577 70 V HA 0.127 4.127 4.120 -0.199 0.000 0.303 70 V C -1.274 174.767 176.094 -0.088 0.000 1.042 70 V CA -0.723 61.440 62.300 -0.227 0.000 0.872 70 V CB 2.691 34.358 31.823 -0.261 0.000 0.998 70 V HN 0.366 8.435 8.190 -0.202 0.000 0.423 71 E N 7.591 127.762 120.200 -0.048 0.000 2.558 71 E HA -0.095 4.239 4.350 -0.025 0.000 0.255 71 E C 0.135 176.737 176.600 0.002 0.000 0.968 71 E CA 1.288 57.676 56.400 -0.020 0.000 0.939 71 E CB -0.357 29.336 29.700 -0.012 0.000 0.921 71 E HN 0.550 8.879 8.360 -0.051 0.000 0.477 72 G N 3.062 111.860 108.800 -0.004 0.000 2.176 72 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.253 72 G HA3 -0.322 3.651 3.960 0.022 0.000 0.253 72 G C -0.984 173.914 174.900 -0.004 0.000 0.979 72 G CA -0.199 44.904 45.100 0.004 0.000 0.641 72 G HN 0.428 8.710 8.290 -0.012 0.000 0.530 73 V N -0.469 119.428 119.914 -0.028 0.000 2.604 73 V HA 0.320 4.530 4.120 -0.066 -0.129 0.305 73 V C -1.553 174.511 176.094 -0.049 0.000 1.043 73 V CA -1.501 60.758 62.300 -0.068 0.000 0.888 73 V CB 2.076 33.798 31.823 -0.168 0.000 0.995 73 V HN -0.208 7.910 8.190 -0.030 0.054 0.429 74 D N 7.670 128.030 120.400 -0.067 0.000 2.177 74 D HA 0.319 4.934 4.640 -0.043 0.000 0.247 74 D C -1.753 174.482 176.300 -0.109 0.000 1.063 74 D CA -0.984 52.977 54.000 -0.066 0.000 0.867 74 D CB 2.452 43.214 40.800 -0.063 0.000 1.168 74 D HN 0.522 8.844 8.370 -0.081 0.000 0.445 75 V N 2.548 122.393 119.914 -0.116 0.000 2.581 75 V HA 0.703 4.811 4.120 -0.292 -0.163 0.303 75 V C -1.212 174.676 176.094 -0.343 0.000 1.041 75 V CA -2.523 59.633 62.300 -0.240 0.000 0.907 75 V CB 2.399 34.123 31.823 -0.165 0.000 0.994 75 V HN 0.174 8.316 8.190 -0.080 0.000 0.442 76 I N 1.559 121.875 120.570 -0.424 0.000 2.892 76 I HA 0.515 4.460 4.170 -0.376 0.000 0.306 76 I C -1.560 174.247 176.117 -0.517 0.000 1.078 76 I CA -1.553 59.508 61.300 -0.399 0.000 1.032 76 I CB 3.145 41.024 38.000 -0.202 0.000 1.229 76 I HN 0.685 8.654 8.210 -0.402 0.000 0.435 77 H N -0.447 118.589 119.070 -0.056 0.000 3.058 77 H HA 0.714 5.431 4.556 -0.073 -0.205 0.266 77 H C -0.085 175.221 175.328 -0.036 0.000 1.135 77 H CA -0.968 55.050 56.048 -0.050 0.000 1.174 77 H CB 2.282 32.026 29.762 -0.029 0.000 1.581 77 H HN -0.056 8.416 8.280 -0.084 -0.242 0.553 78 S N -2.807 112.920 115.700 0.045 0.000 2.550 78 S HA 0.205 4.695 4.470 0.034 0.000 0.270 78 S C 0.257 174.859 174.600 0.002 0.000 1.145 78 S CA -2.044 56.177 58.200 0.035 0.000 0.852 78 S CB 2.628 65.862 63.200 0.056 0.000 1.119 78 S HN -0.695 7.781 8.310 -0.000 -0.165 0.465 79 I N 2.239 122.816 120.570 0.012 0.000 2.208 79 I HA -0.369 3.761 4.170 -0.066 0.000 0.245 79 I C 1.300 177.418 176.117 0.002 0.000 1.097 79 I CA 2.796 64.089 61.300 -0.011 0.000 1.363 79 I CB -1.122 36.903 38.000 0.040 0.000 1.051 79 I HN 0.791 9.017 8.210 0.027 0.000 0.413 80 E N -2.221 118.054 120.200 0.125 0.000 2.267 80 E HA -0.322 4.370 4.350 0.570 0.000 0.197 80 E C 2.236 178.938 176.600 0.171 0.000 0.998 80 E CA 2.426 58.983 56.400 0.261 0.000 0.830 80 E CB -1.379 28.430 29.700 0.182 0.000 0.751 80 E HN 0.557 8.980 8.360 0.109 0.002 0.491 81 D N 0.257 120.682 120.400 0.042 0.000 2.219 81 D HA -0.171 4.492 4.640 0.038 0.000 0.205 81 D C 2.366 178.632 176.300 -0.056 0.000 0.970 81 D CA 2.696 56.697 54.000 0.002 0.000 0.851 81 D CB -0.269 40.513 40.800 -0.030 0.000 0.943 81 D HN -0.414 7.818 8.370 0.023 0.152 0.488 82 I N -0.284 120.179 120.570 -0.180 0.000 2.264 82 I HA -0.481 3.584 4.170 -0.176 0.000 0.248 82 I C 1.825 177.788 176.117 -0.257 0.000 1.111 82 I CA 3.592 64.719 61.300 -0.288 0.000 1.382 82 I CB -0.012 37.701 38.000 -0.478 0.000 1.060 82 I HN 0.265 8.212 8.210 -0.201 0.142 0.418 83 Y N -5.300 115.008 120.300 0.014 0.000 2.571 83 Y HA -0.223 4.338 4.550 0.018 0.000 0.294 83 Y C 1.120 177.026 175.900 0.011 0.000 1.141 83 Y CA 1.345 59.453 58.100 0.014 0.000 1.308 83 Y CB -1.099 37.369 38.460 0.014 0.000 1.002 83 Y HN -0.808 7.325 8.280 -0.227 0.010 0.551 84 Q N -3.934 115.931 119.800 0.108 0.000 2.392 84 Q HA 0.052 4.441 4.340 0.082 0.000 0.203 84 Q C 0.652 176.675 176.000 0.038 0.000 0.917 84 Q CA -0.781 55.064 55.803 0.069 0.000 0.939 84 Q CB 0.499 29.269 28.738 0.052 0.000 1.063 84 Q HN -0.590 7.559 8.270 0.068 0.162 0.516 85 L N 2.297 123.532 121.223 0.020 0.000 2.361 85 L HA 0.052 4.397 4.340 0.009 0.000 0.278 85 L C -1.812 175.076 176.870 0.030 0.000 1.113 85 L CA -1.523 53.324 54.840 0.011 0.000 0.849 85 L CB -0.782 41.270 42.059 -0.010 0.000 1.155 85 L HN -0.702 7.371 8.230 0.008 0.161 0.452 86 P HA 0.060 4.505 4.420 0.042 0.000 0.274 86 P C 0.017 177.353 177.300 0.060 0.000 1.237 86 P CA -0.343 62.782 63.100 0.042 0.000 0.793 86 P CB 0.574 32.295 31.700 0.035 0.000 0.977 87 G N 0.406 109.247 108.800 0.068 0.000 2.632 87 G HA2 -0.267 3.753 3.960 0.099 0.000 0.224 87 G HA3 -0.267 3.778 3.960 0.142 0.000 0.224 87 G C -1.663 173.311 174.900 0.124 0.000 1.341 87 G CA -0.539 44.627 45.100 0.110 0.000 0.880 87 G HN -0.014 8.308 8.290 0.053 0.000 0.566 88 H N 2.913 122.007 119.070 0.041 0.000 2.800 88 H HA 0.055 4.672 4.556 -0.180 -0.169 0.291 88 H C -0.670 174.566 175.328 -0.153 0.000 1.076 88 H CA -0.731 55.228 56.048 -0.147 0.000 1.452 88 H CB 0.442 29.992 29.762 -0.354 0.000 1.461 88 H HN 0.121 8.618 8.280 0.361 0.000 0.488 89 V N 6.861 126.783 119.914 0.014 0.000 2.398 89 V HA 0.149 4.450 4.120 0.051 -0.150 0.286 89 V C -1.704 174.265 176.094 -0.208 0.000 1.026 89 V CA -1.130 61.147 62.300 -0.039 0.000 0.868 89 V CB 1.907 33.734 31.823 0.007 0.000 0.982 89 V HN 0.815 9.058 8.190 0.088 0.000 0.443 90 F N 6.521 126.473 119.950 0.003 0.000 2.411 90 F HA 0.574 5.366 4.527 0.111 -0.199 0.352 90 F C -0.070 175.817 175.800 0.145 0.000 1.123 90 F CA -1.950 56.087 58.000 0.062 0.000 1.044 90 F CB 2.331 41.331 39.000 -0.001 0.000 1.135 90 F HN 0.990 9.362 8.300 0.301 0.108 0.461 91 I N 3.140 123.914 120.570 0.340 0.000 2.494 91 I HA -0.151 4.267 4.170 0.212 -0.120 0.289 91 I C -0.481 175.921 176.117 0.475 0.000 1.106 91 I CA -0.524 60.969 61.300 0.322 0.000 1.369 91 I CB -2.193 35.992 38.000 0.308 0.000 1.410 91 I HN 1.234 9.518 8.210 0.300 0.106 0.523 92 F N 7.964 127.993 119.950 0.132 0.000 2.746 92 F HA 0.238 4.917 4.527 0.254 0.000 0.297 92 F C -0.312 175.499 175.800 0.018 0.000 1.113 92 F CA -0.570 57.513 58.000 0.138 0.000 1.367 92 F CB 2.465 41.510 39.000 0.074 0.000 1.111 92 F HN 0.881 9.260 8.300 0.308 0.106 0.590 93 G N -2.249 106.311 108.800 -0.400 0.000 2.354 93 G HA2 -0.210 2.418 3.960 -2.219 0.000 0.582 93 G HA3 -0.210 3.463 3.960 -0.477 0.000 0.582 93 G C -1.848 172.774 174.900 -0.463 0.000 1.316 93 G CA -0.935 43.647 45.100 -0.863 0.000 0.995 93 G HN -1.009 7.074 8.290 -0.345 0.000 0.573 94 G N -2.384 106.201 108.800 -0.358 0.000 3.075 94 G HA2 0.223 3.967 3.960 -0.361 0.000 0.156 94 G HA3 0.223 4.105 3.960 -0.130 0.000 0.156 94 G C -0.358 174.368 174.900 -0.290 0.000 1.403 94 G CA -0.887 44.020 45.100 -0.322 0.000 1.033 94 G HN 0.118 8.278 8.290 -0.217 0.000 0.589 95 Q N 1.949 121.773 119.800 0.040 0.000 2.096 95 Q HA -0.450 4.127 4.340 0.395 0.000 0.208 95 Q C 2.372 178.418 176.000 0.077 0.000 0.993 95 Q CA 4.085 59.995 55.803 0.178 0.000 0.862 95 Q CB -0.377 28.467 28.738 0.176 0.000 0.915 95 Q HN 0.596 8.903 8.270 0.061 0.000 0.416 96 T N -0.340 114.215 114.554 0.001 0.000 2.708 96 T HA -0.313 4.050 4.350 0.022 0.000 0.266 96 T C 1.474 176.154 174.700 -0.035 0.000 1.037 96 T CA 3.698 65.793 62.100 -0.008 0.000 1.146 96 T CB -0.411 68.446 68.868 -0.017 0.000 0.865 96 T HN 0.076 8.308 8.240 -0.013 0.000 0.435 97 L N 0.762 121.911 121.223 -0.124 0.000 2.017 97 L HA -0.241 4.191 4.340 -0.071 -0.134 0.208 97 L C 2.403 179.248 176.870 -0.042 0.000 1.073 97 L CA 2.771 57.527 54.840 -0.139 0.000 0.745 97 L CB -0.924 40.976 42.059 -0.265 0.000 0.894 97 L HN -0.343 7.780 8.230 -0.180 0.000 0.432 98 F N -1.846 118.132 119.950 0.047 0.000 2.102 98 F HA -0.478 4.086 4.527 0.062 0.000 0.298 98 F C 2.507 178.247 175.800 -0.100 0.000 1.105 98 F CA 2.919 60.919 58.000 0.001 0.000 1.239 98 F CB -1.207 37.801 39.000 0.014 0.000 0.991 98 F HN 0.087 8.221 8.300 -0.277 0.000 0.474 99 E N -1.711 118.547 120.200 0.096 0.000 2.085 99 E HA -0.387 3.945 4.350 -0.029 0.000 0.194 99 E C 2.453 179.076 176.600 0.039 0.000 0.994 99 E CA 3.013 59.428 56.400 0.024 0.000 0.801 99 E CB -0.407 29.309 29.700 0.027 0.000 0.743 99 E HN -0.130 8.298 8.360 0.114 0.000 0.453 100 E N -2.828 117.401 120.200 0.048 0.000 2.208 100 E HA -0.183 4.196 4.350 0.049 0.000 0.193 100 E C 1.749 178.396 176.600 0.079 0.000 0.988 100 E CA 2.224 58.655 56.400 0.052 0.000 0.828 100 E CB 0.343 30.063 29.700 0.033 0.000 0.763 100 E HN -0.446 7.855 8.360 0.042 0.085 0.478 101 M N -3.634 116.027 119.600 0.102 0.000 2.331 101 M HA 0.245 4.805 4.480 0.132 0.000 0.266 101 M C 2.120 178.518 176.300 0.163 0.000 1.055 101 M CA -0.771 54.611 55.300 0.135 0.000 1.048 101 M CB 0.257 32.942 32.600 0.140 0.000 1.460 101 M HN -0.336 7.871 8.290 0.112 0.149 0.519 102 I N 2.854 123.502 120.570 0.131 0.000 2.423 102 I HA -0.533 3.743 4.170 0.175 0.000 0.254 102 I C -0.220 176.024 176.117 0.212 0.000 1.151 102 I CA 4.031 65.411 61.300 0.134 0.000 1.421 102 I CB 0.026 38.010 38.000 -0.028 0.000 1.079 102 I HN 0.108 8.373 8.210 0.092 0.000 0.431 103 D N -1.720 118.774 120.400 0.157 0.000 2.349 103 D HA -0.026 4.714 4.640 0.167 0.000 0.224 103 D C 0.358 176.739 176.300 0.135 0.000 1.029 103 D CA 1.612 55.697 54.000 0.141 0.000 0.879 103 D CB -0.516 40.339 40.800 0.091 0.000 0.906 103 D HN 0.268 8.699 8.370 0.122 0.012 0.528 104 K N -2.439 118.064 120.400 0.171 0.000 2.399 104 K HA 0.138 4.542 4.320 0.140 0.000 0.196 104 K C 0.980 177.700 176.600 0.199 0.000 1.103 104 K CA -0.340 56.057 56.287 0.183 0.000 0.986 104 K CB 1.565 34.212 32.500 0.245 0.000 0.952 104 K HN -0.022 8.146 8.250 0.188 0.195 0.541 105 V N -1.994 118.057 119.914 0.228 0.000 2.881 105 V HA 0.154 4.391 4.120 0.195 0.000 0.303 105 V C 0.196 176.430 176.094 0.233 0.000 1.070 105 V CA -1.106 61.332 62.300 0.229 0.000 1.074 105 V CB 1.500 33.470 31.823 0.245 0.000 1.012 105 V HN -0.767 7.573 8.190 0.251 0.000 0.482 106 D N 2.557 123.067 120.400 0.182 0.000 2.123 106 D HA -0.139 4.564 4.640 0.104 0.000 0.200 106 D C -0.346 176.101 176.300 0.246 0.000 0.976 106 D CA 3.263 57.352 54.000 0.149 0.000 0.831 106 D CB 0.591 41.444 40.800 0.088 0.000 0.974 106 D HN 0.347 8.810 8.370 0.156 0.000 0.469 107 D N -6.815 113.749 120.400 0.273 0.000 2.643 107 D HA 0.405 5.405 4.640 0.498 -0.062 0.283 107 D C -2.226 174.148 176.300 0.123 0.000 1.242 107 D CA -1.211 52.951 54.000 0.269 0.000 0.863 107 D CB 3.036 43.943 40.800 0.177 0.000 1.382 107 D HN -0.719 7.788 8.370 0.229 0.000 0.444 108 M N -3.866 115.696 119.600 -0.064 0.000 2.326 108 M HA 0.402 5.062 4.480 0.025 -0.165 0.292 108 M C -1.751 174.449 176.300 -0.166 0.000 1.081 108 M CA -0.279 54.934 55.300 -0.145 0.000 0.919 108 M CB 4.986 37.316 32.600 -0.451 0.000 1.634 108 M HN 0.610 8.853 8.290 -0.079 0.000 0.451 109 Y N 2.217 122.585 120.300 0.113 0.000 2.504 109 Y HA 0.430 5.264 4.550 0.186 -0.172 0.339 109 Y C -0.986 174.930 175.900 0.026 0.000 0.974 109 Y CA -1.069 57.110 58.100 0.131 0.000 1.232 109 Y CB 0.175 38.725 38.460 0.150 0.000 1.108 109 Y HN 1.067 9.450 8.280 0.348 0.105 0.509 110 I N 4.274 124.873 120.570 0.049 0.000 2.378 110 I HA 0.635 4.881 4.170 -0.219 -0.207 0.291 110 I C -0.440 175.623 176.117 -0.091 0.000 0.992 110 I CA -1.427 59.778 61.300 -0.158 0.000 1.154 110 I CB 3.039 40.831 38.000 -0.347 0.000 1.315 110 I HN 0.804 9.054 8.210 0.065 0.000 0.448 111 T N 10.387 124.852 114.554 -0.149 0.000 2.738 111 T HA 0.364 4.775 4.350 -0.204 -0.184 0.298 111 T C -0.561 173.871 174.700 -0.446 0.000 0.962 111 T CA -0.070 61.891 62.100 -0.232 0.000 0.972 111 T CB 0.270 69.042 68.868 -0.159 0.000 0.928 111 T HN 0.835 8.985 8.240 -0.150 0.000 0.474 112 V N 9.892 129.553 119.914 -0.422 0.000 2.405 112 V HA 0.133 4.054 4.120 -0.643 -0.186 0.264 112 V C -0.460 175.406 176.094 -0.379 0.000 1.048 112 V CA -0.315 61.724 62.300 -0.435 0.000 0.966 112 V CB 0.340 32.020 31.823 -0.238 0.000 1.015 112 V HN 0.918 8.910 8.190 -0.329 0.000 0.477 113 I N 8.921 129.210 120.570 -0.467 0.000 2.363 113 I HA -0.026 3.898 4.170 -0.411 0.000 0.292 113 I C 0.404 176.410 176.117 -0.185 0.000 1.075 113 I CA -1.638 59.385 61.300 -0.463 0.000 1.333 113 I CB -1.553 35.877 38.000 -0.949 0.000 1.415 113 I HN 0.803 8.579 8.210 -0.542 0.109 0.502 114 E N 8.720 128.856 120.200 -0.106 0.000 2.346 114 E HA -0.008 4.324 4.350 -0.030 0.000 0.317 114 E C -0.552 176.057 176.600 0.015 0.000 1.404 114 E CA -0.604 55.772 56.400 -0.040 0.000 1.534 114 E CB -2.357 27.306 29.700 -0.061 0.000 1.309 114 E HN 0.443 8.627 8.360 -0.116 0.106 0.499 115 G N -1.564 107.286 108.800 0.083 0.000 2.645 115 G HA2 0.244 4.203 3.960 -0.001 0.000 0.292 115 G HA3 0.244 4.253 3.960 0.081 0.000 0.292 115 G C -3.119 171.860 174.900 0.132 0.000 1.415 115 G CA -0.091 45.055 45.100 0.077 0.000 0.785 115 G HN -0.223 8.064 8.290 0.103 0.064 0.483 116 K N -0.107 120.274 120.400 -0.033 0.000 2.483 116 K HA 0.481 5.063 4.320 0.194 -0.145 0.256 116 K C -1.157 175.380 176.600 -0.105 0.000 0.961 116 K CA -0.622 55.688 56.287 0.038 0.000 0.873 116 K CB 1.221 33.724 32.500 0.006 0.000 1.107 116 K HN 0.090 8.222 8.250 -0.196 0.000 0.432 117 F N 3.162 123.154 119.950 0.069 0.000 2.483 117 F HA 0.145 4.679 4.527 0.012 0.000 0.329 117 F C 0.016 175.788 175.800 -0.048 0.000 1.064 117 F CA -1.173 56.849 58.000 0.037 0.000 0.986 117 F CB 2.889 41.974 39.000 0.140 0.000 1.218 117 F HN 0.554 9.591 8.300 0.546 -0.410 0.484 118 R N 1.279 121.778 120.500 -0.001 0.000 2.401 118 R HA -0.061 4.228 4.340 -0.086 0.000 0.299 118 R C -0.808 175.340 176.300 -0.253 0.000 1.064 118 R CA 0.460 56.441 56.100 -0.197 0.000 1.000 118 R CB 0.180 30.204 30.300 -0.459 0.000 0.973 118 R HN 0.251 8.498 8.270 -0.039 0.000 0.438 119 G N 3.435 112.183 108.800 -0.088 0.000 2.605 119 G HA2 0.298 4.406 3.960 0.102 0.000 0.296 119 G HA3 0.298 4.124 3.960 -0.223 0.000 0.296 119 G C -1.845 173.198 174.900 0.240 0.000 1.304 119 G CA -0.487 44.612 45.100 -0.002 0.000 0.941 119 G HN -0.193 8.101 8.290 0.006 0.000 0.475 120 D N -3.277 117.304 120.400 0.301 0.000 2.520 120 D HA 0.172 5.046 4.640 0.390 0.000 0.223 120 D C -0.286 176.169 176.300 0.258 0.000 1.186 120 D CA -0.505 53.682 54.000 0.311 0.000 0.821 120 D CB 1.238 42.182 40.800 0.241 0.000 1.072 120 D HN 0.286 8.804 8.370 0.247 0.000 0.518 121 T N -4.012 110.616 114.554 0.123 0.000 2.933 121 T HA 0.415 5.132 4.350 0.358 -0.153 0.305 121 T C -1.958 172.755 174.700 0.022 0.000 1.092 121 T CA -1.121 61.090 62.100 0.185 0.000 1.008 121 T CB 2.845 71.778 68.868 0.109 0.000 1.102 121 T HN -0.672 7.537 8.240 -0.053 0.000 0.469 122 F N 0.587 120.636 119.950 0.165 0.000 2.588 122 F HA 0.582 5.383 4.527 0.216 -0.144 0.310 122 F C -1.288 174.657 175.800 0.242 0.000 1.082 122 F CA -1.270 56.843 58.000 0.188 0.000 0.929 122 F CB 5.182 44.257 39.000 0.124 0.000 1.254 122 F HN 0.803 9.781 8.300 0.468 -0.397 0.455 123 F N 3.099 123.198 119.950 0.249 0.000 2.429 123 F HA 0.318 4.960 4.527 0.192 0.000 0.348 123 F C -2.136 173.749 175.800 0.141 0.000 1.109 123 F CA -1.691 56.391 58.000 0.137 0.000 1.232 123 F CB 1.781 40.763 39.000 -0.030 0.000 1.157 123 F HN 0.696 9.279 8.300 0.471 0.000 0.564 124 P HA 0.211 4.599 4.420 -0.054 0.000 0.269 124 P C -2.427 174.857 177.300 -0.028 0.000 1.209 124 P CA -1.019 61.963 63.100 -0.197 0.000 0.776 124 P CB -0.632 30.893 31.700 -0.292 0.000 0.876 125 P HA -0.087 4.339 4.420 0.009 0.000 0.267 125 P C -1.829 175.562 177.300 0.152 0.000 1.200 125 P CA 0.409 63.533 63.100 0.041 0.000 0.772 125 P CB 0.778 32.471 31.700 -0.012 0.000 0.855 126 Y N -2.930 117.365 120.300 -0.008 0.000 2.625 126 Y HA 0.383 4.990 4.550 0.095 0.000 0.338 126 Y C -1.955 173.949 175.900 0.007 0.000 1.123 126 Y CA -1.728 56.393 58.100 0.036 0.000 1.046 126 Y CB 1.348 39.811 38.460 0.005 0.000 1.299 126 Y HN -0.211 7.850 8.280 -0.365 0.000 0.464 127 T N 0.746 115.407 114.554 0.179 0.000 2.861 127 T HA 0.343 4.617 4.350 -0.127 0.000 0.287 127 T C 0.876 175.711 174.700 0.224 0.000 1.003 127 T CA -2.945 59.197 62.100 0.070 0.000 0.977 127 T CB 1.990 70.916 68.868 0.097 0.000 0.996 127 T HN -0.022 8.460 8.240 0.403 0.000 0.448 128 F N 6.004 126.099 119.950 0.242 0.000 2.583 128 F HA -0.185 4.601 4.527 0.433 0.000 0.297 128 F C 0.825 176.745 175.800 0.200 0.000 1.131 128 F CA 2.251 60.415 58.000 0.274 0.000 1.467 128 F CB -0.298 38.802 39.000 0.167 0.000 1.097 128 F HN 0.772 9.206 8.300 0.223 0.000 0.586 129 E N -1.061 119.306 120.200 0.278 0.000 2.204 129 E HA -0.341 4.099 4.350 0.150 0.000 0.195 129 E C 0.733 177.392 176.600 0.097 0.000 0.990 129 E CA 2.169 58.664 56.400 0.159 0.000 0.821 129 E CB -0.271 29.491 29.700 0.104 0.000 0.750 129 E HN -0.601 7.860 8.360 0.246 0.047 0.477 130 D N -4.078 116.382 120.400 0.099 0.000 2.367 130 D HA 0.169 4.716 4.640 -0.155 0.000 0.207 130 D C -1.477 174.607 176.300 -0.361 0.000 1.034 130 D CA 0.872 54.774 54.000 -0.164 0.000 0.861 130 D CB 1.014 41.660 40.800 -0.258 0.000 0.943 130 D HN 0.025 8.383 8.370 0.229 0.150 0.515 131 W N -2.457 118.903 121.300 0.101 0.000 2.781 131 W HA 0.384 5.212 4.660 0.047 -0.139 0.333 131 W C -0.989 175.622 176.519 0.154 0.000 1.047 131 W CA -1.511 55.891 57.345 0.095 0.000 1.236 131 W CB 2.699 32.199 29.460 0.066 0.000 1.394 131 W HN -0.898 7.322 8.180 0.361 0.176 0.466 132 E N 2.591 122.958 120.200 0.278 0.000 2.313 132 E HA 0.237 4.702 4.350 0.192 0.000 0.276 132 E C -0.403 176.308 176.600 0.185 0.000 1.031 132 E CA -1.442 55.070 56.400 0.186 0.000 0.857 132 E CB 2.517 32.264 29.700 0.077 0.000 1.040 132 E HN 0.806 9.287 8.360 0.202 0.000 0.408 133 V N 7.594 127.603 119.914 0.157 0.000 2.352 133 V HA -0.069 4.144 4.120 0.156 0.000 0.253 133 V C -0.286 175.835 176.094 0.045 0.000 1.083 133 V CA 0.626 62.996 62.300 0.117 0.000 0.993 133 V CB -0.957 30.911 31.823 0.076 0.000 1.111 133 V HN 0.549 8.821 8.190 0.137 0.000 0.490 134 A N 9.982 132.791 122.820 -0.018 0.000 1.969 134 A HA -0.125 4.186 4.320 -0.015 0.000 0.218 134 A C -0.632 176.988 177.584 0.060 0.000 1.169 134 A CA 1.953 53.969 52.037 -0.036 0.000 0.635 134 A CB 0.518 19.380 19.000 -0.230 0.000 0.810 134 A HN 0.693 8.797 8.150 -0.076 0.000 0.445 135 S N -7.499 108.262 115.700 0.102 0.000 2.552 135 S HA 0.126 4.650 4.470 0.090 0.000 0.272 135 S C -2.283 172.393 174.600 0.127 0.000 1.150 135 S CA -0.157 58.120 58.200 0.127 0.000 0.849 135 S CB 1.804 65.111 63.200 0.178 0.000 1.113 135 S HN -0.630 7.740 8.310 0.100 0.000 0.458 136 S N 2.584 118.339 115.700 0.093 0.000 2.776 136 S HA 0.666 5.388 4.470 0.095 -0.195 0.284 136 S C -0.913 173.722 174.600 0.059 0.000 1.160 136 S CA -0.635 57.607 58.200 0.069 0.000 1.051 136 S CB 1.279 64.489 63.200 0.018 0.000 1.037 136 S HN 0.148 8.505 8.310 0.077 0.000 0.485 137 V N 8.190 128.156 119.914 0.086 0.000 2.483 137 V HA 0.243 4.391 4.120 0.046 0.000 0.297 137 V C -1.193 174.908 176.094 0.012 0.000 1.027 137 V CA -1.060 61.291 62.300 0.086 0.000 0.855 137 V CB 3.295 35.221 31.823 0.172 0.000 0.995 137 V HN 0.770 9.031 8.190 0.119 0.000 0.424 138 E N 7.173 127.333 120.200 -0.068 0.000 2.376 138 E HA -0.133 4.041 4.350 -0.293 0.000 0.266 138 E C -0.044 176.407 176.600 -0.249 0.000 1.009 138 E CA 0.430 56.709 56.400 -0.202 0.000 0.902 138 E CB 0.303 29.906 29.700 -0.163 0.000 0.972 138 E HN 0.433 8.766 8.360 -0.044 0.000 0.439 139 G N 3.817 112.241 108.800 -0.627 0.000 2.483 139 G HA2 -0.064 3.848 3.960 -0.080 0.000 0.248 139 G HA3 -0.064 2.925 3.960 -1.619 0.000 0.248 139 G C -1.084 173.561 174.900 -0.424 0.000 1.248 139 G CA -0.182 44.512 45.100 -0.677 0.000 0.838 139 G HN 0.586 8.228 8.290 -0.893 0.112 0.566 140 K N 0.558 120.898 120.400 -0.099 0.000 2.234 140 K HA 0.019 4.294 4.320 -0.075 0.000 0.282 140 K C -0.406 176.208 176.600 0.023 0.000 1.039 140 K CA -0.661 55.606 56.287 -0.033 0.000 0.928 140 K CB 0.460 32.975 32.500 0.025 0.000 1.039 140 K HN 0.035 8.316 8.250 0.052 0.000 0.470 141 L N 3.938 125.163 121.223 0.003 0.000 2.357 141 L HA 0.269 4.801 4.340 0.094 -0.136 0.273 141 L C -0.065 176.829 176.870 0.042 0.000 1.080 141 L CA -0.450 54.416 54.840 0.042 0.000 0.803 141 L CB 0.827 42.897 42.059 0.018 0.000 1.174 141 L HN 0.200 8.413 8.230 -0.028 0.000 0.443 142 D N 2.485 122.917 120.400 0.053 0.000 3.145 142 D HA 0.007 4.667 4.640 0.034 0.000 0.345 142 D C -0.212 176.118 176.300 0.050 0.000 1.391 142 D CA -0.620 53.407 54.000 0.045 0.000 0.930 142 D CB 0.422 41.249 40.800 0.045 0.000 1.451 142 D HN 0.280 8.576 8.370 0.066 0.113 0.555 143 E N -2.702 117.525 120.200 0.046 0.000 2.038 143 E HA -0.273 4.103 4.350 0.044 0.000 0.195 143 E C 1.087 177.728 176.600 0.069 0.000 1.000 143 E CA 2.678 59.108 56.400 0.049 0.000 0.803 143 E CB -0.476 29.249 29.700 0.042 0.000 0.750 143 E HN 0.279 8.664 8.360 0.042 0.000 0.448 144 K N -4.445 116.001 120.400 0.077 0.000 2.426 144 K HA -0.039 4.365 4.320 0.140 0.000 0.193 144 K C -0.279 176.381 176.600 0.100 0.000 1.028 144 K CA 0.038 56.392 56.287 0.110 0.000 1.047 144 K CB 0.777 33.339 32.500 0.104 0.000 0.821 144 K HN -0.248 8.192 8.250 0.066 -0.151 0.513 145 N N 0.167 118.911 118.700 0.074 0.000 2.664 145 N HA 0.237 4.992 4.740 0.025 0.000 0.257 145 N C -1.180 174.377 175.510 0.079 0.000 1.108 145 N CA -0.106 52.977 53.050 0.054 0.000 0.822 145 N CB 1.507 40.029 38.487 0.058 0.000 1.199 145 N HN 0.040 8.546 8.380 0.073 -0.083 0.529 146 T N -2.058 112.545 114.554 0.081 0.000 3.044 146 T HA 0.196 4.586 4.350 0.067 0.000 0.260 146 T C -0.600 174.146 174.700 0.076 0.000 1.019 146 T CA 0.059 62.205 62.100 0.077 0.000 0.921 146 T CB 0.760 69.675 68.868 0.079 0.000 1.053 146 T HN 0.368 8.661 8.240 0.088 0.000 0.533 147 I N 2.494 123.115 120.570 0.085 0.000 2.321 147 I HA 0.388 4.603 4.170 0.076 0.000 0.291 147 I C -2.398 173.790 176.117 0.119 0.000 0.998 147 I CA -3.232 58.119 61.300 0.085 0.000 1.227 147 I CB 1.032 39.088 38.000 0.094 0.000 1.368 147 I HN -0.610 7.640 8.210 0.067 0.000 0.466 148 P HA 0.047 4.435 4.420 -0.053 0.000 0.266 148 P C -2.000 175.286 177.300 -0.025 0.000 1.195 148 P CA 0.045 63.137 63.100 -0.015 0.000 0.768 148 P CB 0.149 31.815 31.700 -0.058 0.000 0.838 149 H N -2.290 116.612 119.070 -0.279 0.000 3.064 149 H HA 0.846 5.361 4.556 -0.372 -0.183 0.352 149 H C -1.689 173.331 175.328 -0.513 0.000 1.260 149 H CA -1.465 54.330 56.048 -0.423 0.000 1.160 149 H CB 3.311 32.751 29.762 -0.538 0.000 1.879 149 H HN 0.268 8.213 8.280 -0.557 0.000 0.544 150 T N 2.436 116.695 114.554 -0.491 0.000 2.879 150 T HA 0.384 4.549 4.350 -0.532 -0.134 0.290 150 T C -1.654 172.779 174.700 -0.444 0.000 0.993 150 T CA -0.574 61.251 62.100 -0.458 0.000 0.975 150 T CB 1.964 70.690 68.868 -0.237 0.000 0.981 150 T HN 0.541 8.545 8.240 -0.393 0.000 0.439 151 F N 6.211 126.071 119.950 -0.150 0.000 2.413 151 F HA 0.226 4.753 4.527 -0.198 -0.119 0.359 151 F C -0.826 174.958 175.800 -0.027 0.000 1.122 151 F CA -0.547 57.362 58.000 -0.152 0.000 1.160 151 F CB -0.150 38.707 39.000 -0.238 0.000 1.146 151 F HN 0.973 9.094 8.300 -0.299 0.000 0.514 152 L N 2.187 123.511 121.223 0.168 0.000 2.317 152 L HA 0.622 5.241 4.340 0.163 -0.181 0.281 152 L C -1.200 175.798 176.870 0.214 0.000 1.024 152 L CA -1.508 53.429 54.840 0.162 0.000 0.810 152 L CB 2.622 44.755 42.059 0.122 0.000 1.240 152 L HN 1.193 9.381 8.230 0.122 0.115 0.427 153 H N 5.011 124.117 119.070 0.060 0.000 2.638 153 H HA 0.536 5.096 4.556 -0.269 -0.166 0.317 153 H C -1.655 173.641 175.328 -0.054 0.000 1.006 153 H CA -2.492 53.497 56.048 -0.099 0.000 1.222 153 H CB 2.412 32.134 29.762 -0.067 0.000 1.419 153 H HN 0.586 9.012 8.280 0.242 0.000 0.489 154 L N 6.982 128.141 121.223 -0.106 0.000 2.329 154 L HA 0.788 5.363 4.340 0.035 -0.214 0.279 154 L C -1.215 175.677 176.870 0.037 0.000 1.014 154 L CA -1.464 53.361 54.840 -0.025 0.000 0.814 154 L CB 2.494 44.515 42.059 -0.064 0.000 1.257 154 L HN 0.921 9.099 8.230 -0.087 0.000 0.424 155 I N 0.667 121.330 120.570 0.155 0.000 2.465 155 I HA 0.339 4.639 4.170 0.217 0.000 0.291 155 I C -1.327 174.912 176.117 0.203 0.000 1.014 155 I CA -1.659 59.736 61.300 0.159 0.000 1.093 155 I CB 3.679 41.643 38.000 -0.060 0.000 1.267 155 I HN 0.843 9.146 8.210 0.155 0.000 0.431 156 R N 7.517 128.012 120.500 -0.009 0.000 2.522 156 R HA -0.184 3.519 4.340 -1.261 -0.120 0.284 156 R C -0.619 175.488 176.300 -0.322 0.000 1.032 156 R CA 0.885 56.612 56.100 -0.622 0.000 1.049 156 R CB 0.511 30.398 30.300 -0.689 0.000 0.956 156 R HN -0.283 8.059 8.270 0.120 0.000 0.422 157 K N 6.283 126.477 120.400 -0.343 0.000 2.270 157 K HA -0.071 4.182 4.320 -0.112 0.000 0.276 157 K C -0.506 175.994 176.600 -0.167 0.000 1.023 157 K CA 0.059 56.240 56.287 -0.177 0.000 0.955 157 K CB 0.725 33.151 32.500 -0.124 0.000 0.975 157 K HN 0.356 8.199 8.250 -0.501 0.107 0.471 158 A N 2.232 124.989 122.820 -0.105 0.000 2.354 158 A HA 0.099 4.359 4.320 -0.100 0.000 0.269 158 A C -0.336 177.205 177.584 -0.072 0.000 1.109 158 A CA -0.260 51.726 52.037 -0.086 0.000 0.800 158 A CB 0.588 19.553 19.000 -0.059 0.000 1.045 158 A HN 0.206 8.308 8.150 -0.080 0.000 0.489 159 V N 0.275 120.148 119.914 -0.068 0.000 2.368 159 V HA 0.420 4.510 4.120 -0.049 0.000 0.266 159 V C -1.610 174.461 176.094 -0.038 0.000 1.045 159 V CA -1.741 60.528 62.300 -0.052 0.000 0.899 159 V CB -0.177 31.615 31.823 -0.052 0.000 1.006 159 V HN -0.100 8.047 8.190 -0.072 0.000 0.470 160 P HA 0.740 5.145 4.420 -0.024 0.000 0.293 160 P C -1.142 176.147 177.300 -0.018 0.000 1.303 160 P CA -0.821 62.265 63.100 -0.023 0.000 0.972 160 P CB 2.645 34.333 31.700 -0.021 0.000 1.377 161 R N 0.000 120.491 120.500 -0.015 0.000 2.786 161 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 161 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 161 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 161 R HN 0.000 8.261 8.270 -0.015 0.000 0.535