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 2ju3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNFSGKYQVQ SQENFEPFMK AMGLPEDLIQ KGKDIKGVSE IVHEGKKVKL DATA SEQUENCE TITYGSKVIH NEFTLGEECE LETMTGEKVK AVVKMEGDNK MVTTFKGIKS DATA SEQUENCE VTEFNGDTIT NTMTLGDIVY KRVSKRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.598 4.480 0.197 0.000 0.227 1 M C 0.000 176.573 176.300 0.455 0.000 1.140 1 M CA 0.000 55.457 55.300 0.261 0.000 0.988 1 M CB 0.000 32.721 32.600 0.202 0.000 1.302 2 N N 3.992 122.912 118.700 0.367 0.000 2.589 2 N HA 0.251 5.250 4.740 0.432 0.000 0.232 2 N C -1.601 174.153 175.510 0.407 0.000 1.015 2 N CA -0.127 53.125 53.050 0.336 0.000 0.931 2 N CB -0.085 38.483 38.487 0.134 0.000 1.150 2 N HN 0.279 8.821 8.380 0.270 0.000 0.512 3 F N 6.223 126.335 119.950 0.269 0.000 2.733 3 F HA 0.138 4.775 4.527 0.182 0.000 0.380 3 F C -1.279 174.657 175.800 0.227 0.000 1.324 3 F CA -1.222 56.936 58.000 0.264 0.000 1.178 3 F CB 0.724 39.979 39.000 0.425 0.000 1.093 3 F HN -0.028 8.587 8.300 0.526 0.000 0.512 4 S N 2.905 118.657 115.700 0.088 0.000 2.573 4 S HA 0.048 4.841 4.470 0.082 -0.274 0.297 4 S C 0.224 174.753 174.600 -0.118 0.000 1.280 4 S CA 1.499 59.709 58.200 0.017 0.000 1.061 4 S CB 0.398 63.595 63.200 -0.004 0.000 0.812 4 S HN -0.569 7.973 8.310 0.128 -0.155 0.500 5 G N 3.043 111.819 108.800 -0.041 0.000 2.323 5 G HA2 -0.002 3.867 3.960 -0.152 0.000 0.291 5 G HA3 -0.002 3.748 3.960 -0.351 0.000 0.291 5 G C -3.281 171.563 174.900 -0.092 0.000 1.278 5 G CA 0.107 45.105 45.100 -0.171 0.000 0.860 5 G HN 0.590 8.823 8.290 0.095 0.113 0.504 6 K N 0.227 120.495 120.400 -0.219 0.000 2.110 6 K HA 0.434 4.869 4.320 0.056 -0.081 0.263 6 K C -1.259 175.162 176.600 -0.298 0.000 0.975 6 K CA -1.271 54.950 56.287 -0.110 0.000 0.895 6 K CB 2.234 34.681 32.500 -0.089 0.000 1.060 6 K HN 0.278 8.362 8.250 -0.276 0.000 0.448 7 Y N 1.670 121.954 120.300 -0.026 0.000 2.329 7 Y HA 0.264 4.941 4.550 0.024 -0.113 0.328 7 Y C -1.642 174.253 175.900 -0.007 0.000 0.992 7 Y CA -1.423 56.676 58.100 -0.000 0.000 1.151 7 Y CB 2.978 41.436 38.460 -0.003 0.000 1.150 7 Y HN 1.276 9.569 8.280 0.230 0.125 0.450 8 Q N 3.866 123.728 119.800 0.103 0.000 2.278 8 Q HA 0.394 4.764 4.340 0.050 0.000 0.257 8 Q C -0.642 175.398 176.000 0.067 0.000 0.928 8 Q CA -1.492 54.347 55.803 0.060 0.000 0.932 8 Q CB 1.448 30.200 28.738 0.023 0.000 1.221 8 Q HN 0.513 8.825 8.270 0.071 0.000 0.434 9 V N 5.904 125.845 119.914 0.045 0.000 2.599 9 V HA -0.292 3.991 4.120 0.050 -0.133 0.300 9 V C -0.121 175.989 176.094 0.027 0.000 1.034 9 V CA 1.802 64.123 62.300 0.036 0.000 1.115 9 V CB -1.147 30.687 31.823 0.017 0.000 0.934 9 V HN -0.168 8.039 8.190 0.029 0.000 0.485 10 Q N 6.597 126.414 119.800 0.028 0.000 2.530 10 Q HA 0.196 4.545 4.340 0.015 0.000 0.198 10 Q C -0.071 175.934 176.000 0.008 0.000 0.956 10 Q CA 0.710 56.525 55.803 0.019 0.000 0.870 10 Q CB 2.547 31.301 28.738 0.027 0.000 1.050 10 Q HN 0.941 9.112 8.270 0.034 0.119 0.604 11 S N -0.643 115.060 115.700 0.006 0.000 2.617 11 S HA 0.150 4.619 4.470 -0.002 0.000 0.283 11 S C -1.357 173.230 174.600 -0.022 0.000 1.189 11 S CA 0.030 58.227 58.200 -0.004 0.000 1.036 11 S CB 1.501 64.699 63.200 -0.003 0.000 1.014 11 S HN -0.643 7.674 8.310 0.012 0.000 0.522 12 Q N 0.634 120.421 119.800 -0.023 0.000 2.482 12 Q HA 0.176 4.518 4.340 -0.129 -0.079 0.286 12 Q C -1.975 174.012 176.000 -0.022 0.000 1.007 12 Q CA -0.872 54.892 55.803 -0.064 0.000 0.801 12 Q CB 4.974 33.696 28.738 -0.026 0.000 1.455 12 Q HN 0.322 8.588 8.270 -0.006 0.000 0.398 13 E N 0.037 120.196 120.200 -0.069 0.000 2.336 13 E HA 0.277 4.675 4.350 0.081 0.000 0.267 13 E C -0.719 175.964 176.600 0.138 0.000 0.906 13 E CA -1.684 54.736 56.400 0.034 0.000 0.781 13 E CB 3.204 32.908 29.700 0.007 0.000 1.261 13 E HN 0.953 9.044 8.360 -0.216 0.140 0.436 14 N N -1.295 117.533 118.700 0.213 0.000 2.735 14 N HA -0.310 4.559 4.740 0.215 0.000 0.248 14 N C -0.396 175.388 175.510 0.457 0.000 1.083 14 N CA 1.352 54.566 53.050 0.273 0.000 0.703 14 N CB -1.465 37.147 38.487 0.208 0.000 1.005 14 N HN 0.648 9.129 8.380 0.169 0.000 0.550 15 F N -1.228 118.942 119.950 0.366 0.000 2.163 15 F HA -0.383 4.413 4.527 0.449 0.000 0.297 15 F C 0.658 176.578 175.800 0.201 0.000 1.094 15 F CA 3.465 61.693 58.000 0.380 0.000 1.290 15 F CB 0.414 39.626 39.000 0.352 0.000 1.017 15 F HN 0.178 8.783 8.300 0.530 0.013 0.483 16 E N -1.406 118.993 120.200 0.332 0.000 2.012 16 E HA -0.360 4.093 4.350 0.173 0.000 0.197 16 E C -0.253 176.363 176.600 0.026 0.000 1.007 16 E CA 4.434 60.936 56.400 0.170 0.000 0.816 16 E CB -2.405 27.402 29.700 0.179 0.000 0.762 16 E HN 0.328 8.938 8.360 0.418 0.000 0.451 17 P HA -0.133 4.295 4.420 0.013 0.000 0.219 17 P C 1.125 178.431 177.300 0.010 0.000 1.146 17 P CA 2.615 65.740 63.100 0.041 0.000 0.808 17 P CB -0.516 31.232 31.700 0.080 0.000 0.779 18 F N 0.028 119.875 119.950 -0.171 0.000 2.098 18 F HA -0.292 4.118 4.527 -0.195 0.000 0.294 18 F C 1.135 176.729 175.800 -0.344 0.000 1.107 18 F CA 3.023 60.855 58.000 -0.279 0.000 1.234 18 F CB 0.282 39.011 39.000 -0.451 0.000 1.002 18 F HN -0.945 7.402 8.300 0.123 0.026 0.472 19 M N -1.101 118.186 119.600 -0.521 0.000 2.229 19 M HA -0.401 3.675 4.480 -0.673 0.000 0.264 19 M C 2.277 178.380 176.300 -0.329 0.000 1.063 19 M CA 1.949 56.925 55.300 -0.540 0.000 1.114 19 M CB -0.899 31.370 32.600 -0.552 0.000 1.387 19 M HN 0.083 8.109 8.290 -0.441 0.000 0.420 20 K N 0.731 121.001 120.400 -0.217 0.000 2.032 20 K HA -0.178 4.364 4.320 -0.105 -0.286 0.209 20 K C 2.985 179.489 176.600 -0.160 0.000 1.048 20 K CA 3.525 59.733 56.287 -0.132 0.000 0.927 20 K CB -0.130 32.330 32.500 -0.067 0.000 0.712 20 K HN 0.815 8.811 8.250 -0.195 0.138 0.441 21 A N -0.837 121.863 122.820 -0.200 0.000 2.119 21 A HA -0.123 4.110 4.320 -0.145 0.000 0.217 21 A C 1.438 178.852 177.584 -0.284 0.000 1.153 21 A CA 2.585 54.499 52.037 -0.204 0.000 0.692 21 A CB -0.513 18.381 19.000 -0.177 0.000 0.799 21 A HN -0.312 7.717 8.150 -0.202 0.000 0.458 22 M N -3.715 115.642 119.600 -0.405 0.000 2.619 22 M HA -0.019 4.211 4.480 -0.417 0.000 0.251 22 M C 0.365 176.510 176.300 -0.257 0.000 1.106 22 M CA -0.554 54.490 55.300 -0.426 0.000 1.086 22 M CB -0.261 31.969 32.600 -0.616 0.000 1.465 22 M HN -0.248 7.677 8.290 -0.438 0.103 0.506 23 G N -2.833 105.848 108.800 -0.198 0.000 2.148 23 G HA2 -0.301 3.593 3.960 -0.110 0.000 0.203 23 G HA3 -0.301 3.586 3.960 -0.121 0.000 0.203 23 G C -1.129 173.709 174.900 -0.103 0.000 0.993 23 G CA -0.281 44.742 45.100 -0.130 0.000 0.661 23 G HN -0.222 7.735 8.290 -0.211 0.207 0.518 24 L N 1.966 123.118 121.223 -0.118 0.000 2.276 24 L HA 0.500 4.808 4.340 -0.054 0.000 0.286 24 L C -2.149 174.695 176.870 -0.042 0.000 1.061 24 L CA -3.301 51.495 54.840 -0.073 0.000 0.807 24 L CB 1.463 43.474 42.059 -0.080 0.000 1.177 24 L HN 0.053 8.082 8.230 -0.161 0.105 0.429 25 P HA 0.197 4.610 4.420 -0.011 0.000 0.274 25 P C 0.350 177.659 177.300 0.015 0.000 1.231 25 P CA -1.122 61.976 63.100 -0.005 0.000 0.790 25 P CB 0.547 32.247 31.700 -0.000 0.000 0.951 26 E N 2.483 122.694 120.200 0.018 0.000 2.130 26 E HA -0.469 3.907 4.350 0.043 0.000 0.196 26 E C 1.740 178.365 176.600 0.042 0.000 0.998 26 E CA 4.113 60.533 56.400 0.033 0.000 0.806 26 E CB -0.870 28.846 29.700 0.027 0.000 0.738 26 E HN 0.575 8.940 8.360 0.009 0.000 0.459 27 D N -0.724 119.695 120.400 0.032 0.000 2.097 27 D HA -0.212 4.447 4.640 0.033 0.000 0.197 27 D C 2.084 178.410 176.300 0.043 0.000 0.984 27 D CA 2.923 56.942 54.000 0.032 0.000 0.826 27 D CB -0.368 40.446 40.800 0.023 0.000 0.973 27 D HN 0.188 8.550 8.370 0.023 0.021 0.460 28 L N -0.999 120.251 121.223 0.046 0.000 2.156 28 L HA -0.214 4.161 4.340 0.057 0.000 0.208 28 L C 2.161 179.095 176.870 0.107 0.000 1.095 28 L CA 2.486 57.364 54.840 0.062 0.000 0.770 28 L CB 0.017 42.105 42.059 0.049 0.000 0.914 28 L HN -0.363 7.889 8.230 0.035 0.000 0.439 29 I N 0.137 120.773 120.570 0.110 0.000 2.163 29 I HA -0.558 3.774 4.170 0.270 0.000 0.243 29 I C 2.130 178.355 176.117 0.181 0.000 1.085 29 I CA 3.447 64.855 61.300 0.180 0.000 1.347 29 I CB -0.957 37.116 38.000 0.121 0.000 1.044 29 I HN 0.700 8.773 8.210 0.074 0.182 0.408 30 Q N -3.220 116.644 119.800 0.106 0.000 2.226 30 Q HA -0.280 4.109 4.340 0.082 0.000 0.204 30 Q C 1.838 177.869 176.000 0.051 0.000 0.975 30 Q CA 2.261 58.109 55.803 0.074 0.000 0.866 30 Q CB -0.491 28.277 28.738 0.051 0.000 0.915 30 Q HN 0.258 8.471 8.270 0.086 0.109 0.440 31 K N -2.234 118.200 120.400 0.057 0.000 2.076 31 K HA -0.025 4.306 4.320 0.019 0.000 0.204 31 K C 2.406 179.013 176.600 0.013 0.000 1.051 31 K CA 1.965 58.272 56.287 0.034 0.000 0.949 31 K CB 0.328 32.853 32.500 0.041 0.000 0.726 31 K HN -0.721 7.424 8.250 0.075 0.150 0.443 32 G N -1.698 107.139 108.800 0.060 0.000 2.813 32 G HA2 -0.025 3.911 3.960 -0.041 0.000 0.209 32 G HA3 -0.025 4.071 3.960 0.227 0.000 0.209 32 G C 0.534 175.176 174.900 -0.430 0.000 1.150 32 G CA 0.929 46.026 45.100 -0.005 0.000 0.785 32 G HN 0.326 8.691 8.290 0.124 0.000 0.535 33 K N -0.327 119.958 120.400 -0.192 0.000 2.360 33 K HA -0.231 3.964 4.320 -0.208 0.000 0.201 33 K C -0.316 176.079 176.600 -0.343 0.000 1.046 33 K CA 2.106 58.262 56.287 -0.219 0.000 0.945 33 K CB -0.268 32.259 32.500 0.046 0.000 0.750 33 K HN -0.493 7.550 8.250 -0.019 0.196 0.464 34 D N -3.082 117.140 120.400 -0.297 0.000 2.535 34 D HA 0.178 4.712 4.640 -0.176 0.000 0.229 34 D C -1.525 174.657 176.300 -0.197 0.000 1.238 34 D CA -0.790 53.093 54.000 -0.194 0.000 0.824 34 D CB 1.384 42.129 40.800 -0.091 0.000 1.045 34 D HN -0.558 7.593 8.370 -0.263 0.061 0.500 35 I N 1.092 121.474 120.570 -0.313 0.000 2.474 35 I HA -0.153 3.959 4.170 -0.096 0.000 0.287 35 I C -1.075 174.976 176.117 -0.110 0.000 1.048 35 I CA 0.628 61.821 61.300 -0.177 0.000 1.383 35 I CB 0.380 38.307 38.000 -0.122 0.000 1.412 35 I HN -0.321 7.413 8.210 -0.504 0.173 0.531 36 K N 2.958 123.350 120.400 -0.013 0.000 4.487 36 K HA 0.426 4.954 4.320 0.106 -0.144 0.281 36 K C -0.807 175.811 176.600 0.030 0.000 1.137 36 K CA -1.113 55.198 56.287 0.040 0.000 1.838 36 K CB 2.411 34.921 32.500 0.017 0.000 3.041 36 K HN 0.193 8.433 8.250 -0.017 0.000 0.759 37 G N -3.939 104.859 108.800 -0.002 0.000 2.368 37 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.302 37 G HA3 -0.110 4.084 3.960 -0.050 -0.264 0.302 37 G C -2.977 171.907 174.900 -0.027 0.000 1.329 37 G CA -0.468 44.618 45.100 -0.022 0.000 0.935 37 G HN -0.265 8.026 8.290 0.000 0.000 0.590 38 V N -0.435 119.463 119.914 -0.027 0.000 2.394 38 V HA 0.194 4.316 4.120 0.003 0.000 0.282 38 V C -0.750 175.334 176.094 -0.016 0.000 1.031 38 V CA -0.582 61.712 62.300 -0.011 0.000 0.881 38 V CB 1.505 33.324 31.823 -0.006 0.000 0.982 38 V HN 0.154 8.327 8.190 -0.027 0.000 0.451 39 S N 6.893 122.602 115.700 0.014 0.000 2.537 39 S HA 1.010 5.729 4.470 -0.004 -0.250 0.301 39 S C -1.193 173.462 174.600 0.091 0.000 1.092 39 S CA -2.708 55.506 58.200 0.025 0.000 1.048 39 S CB 2.979 66.180 63.200 0.003 0.000 1.053 39 S HN 0.872 9.207 8.310 0.041 0.000 0.501 40 E N 2.581 122.830 120.200 0.081 0.000 2.234 40 E HA 0.590 5.152 4.350 0.181 -0.103 0.266 40 E C -2.096 174.554 176.600 0.083 0.000 0.877 40 E CA -1.240 55.226 56.400 0.110 0.000 0.758 40 E CB 3.818 33.553 29.700 0.058 0.000 1.170 40 E HN 0.917 9.190 8.360 0.056 0.120 0.415 41 I N 6.396 127.038 120.570 0.119 0.000 2.410 41 I HA 0.896 5.320 4.170 -0.063 -0.291 0.286 41 I C -1.411 174.712 176.117 0.010 0.000 1.009 41 I CA -3.516 57.765 61.300 -0.031 0.000 1.111 41 I CB 0.975 38.777 38.000 -0.329 0.000 1.262 41 I HN 1.094 9.473 8.210 0.282 0.000 0.443 42 V N 7.133 127.031 119.914 -0.027 0.000 2.376 42 V HA 0.292 4.420 4.120 0.015 0.000 0.287 42 V C -2.217 173.870 176.094 -0.012 0.000 1.015 42 V CA -1.066 61.227 62.300 -0.012 0.000 0.834 42 V CB 1.785 33.595 31.823 -0.021 0.000 1.001 42 V HN 0.639 8.683 8.190 -0.061 0.109 0.428 43 H N 9.661 128.690 119.070 -0.068 0.000 2.556 43 H HA 0.425 5.020 4.556 -0.136 -0.121 0.310 43 H C -1.343 173.963 175.328 -0.037 0.000 1.057 43 H CA -1.780 54.226 56.048 -0.069 0.000 1.264 43 H CB 1.375 31.128 29.762 -0.015 0.000 1.404 43 H HN 0.527 8.871 8.280 0.108 0.000 0.462 44 E N 8.972 129.032 120.200 -0.235 0.000 2.149 44 E HA 0.205 4.357 4.350 -0.330 0.000 0.255 44 E C -0.922 175.551 176.600 -0.212 0.000 0.888 44 E CA -1.758 54.486 56.400 -0.260 0.000 0.742 44 E CB 1.597 31.218 29.700 -0.130 0.000 1.164 44 E HN 0.540 8.754 8.360 -0.075 0.101 0.422 45 G N 7.320 115.942 108.800 -0.296 0.000 2.889 45 G HA2 -0.526 3.389 3.960 -0.075 0.000 0.308 45 G HA3 -0.526 3.407 3.960 -0.045 0.000 0.308 45 G C 0.414 175.379 174.900 0.109 0.000 1.248 45 G CA 1.963 47.012 45.100 -0.085 0.000 0.982 45 G HN 0.424 8.440 8.290 -0.457 0.000 0.571 46 K N 4.950 125.416 120.400 0.109 0.000 2.214 46 K HA 0.087 4.536 4.320 0.215 0.000 0.201 46 K C 0.339 177.035 176.600 0.159 0.000 1.049 46 K CA 0.080 56.462 56.287 0.160 0.000 0.978 46 K CB 0.996 33.554 32.500 0.096 0.000 0.842 46 K HN -0.064 8.216 8.250 0.049 0.000 0.474 47 K N -0.152 120.287 120.400 0.064 0.000 2.368 47 K HA 0.100 4.575 4.320 -0.055 -0.188 0.282 47 K C -0.822 175.706 176.600 -0.120 0.000 1.035 47 K CA 0.010 56.265 56.287 -0.053 0.000 0.973 47 K CB 0.196 32.646 32.500 -0.085 0.000 0.957 47 K HN -0.554 7.719 8.250 0.038 0.000 0.474 48 V N 3.769 123.397 119.914 -0.476 0.000 2.540 48 V HA 0.421 4.569 4.120 -0.193 -0.144 0.302 48 V C -0.674 174.911 176.094 -0.849 0.000 1.035 48 V CA -2.372 59.605 62.300 -0.538 0.000 0.873 48 V CB 2.234 33.796 31.823 -0.435 0.000 0.992 48 V HN 0.942 8.570 8.190 -0.775 0.097 0.428 49 K N 6.413 126.566 120.400 -0.411 0.000 2.258 49 K HA 0.166 4.248 4.320 -0.396 0.000 0.284 49 K C -1.261 175.221 176.600 -0.196 0.000 1.051 49 K CA -0.135 55.969 56.287 -0.304 0.000 0.923 49 K CB 1.053 33.483 32.500 -0.117 0.000 1.046 49 K HN 1.085 9.049 8.250 -0.245 0.139 0.474 50 L N 6.757 127.900 121.223 -0.134 0.000 2.342 50 L HA 0.617 5.130 4.340 0.009 -0.168 0.276 50 L C -1.526 175.379 176.870 0.058 0.000 0.997 50 L CA -0.837 54.015 54.840 0.019 0.000 0.838 50 L CB 2.968 45.135 42.059 0.180 0.000 1.224 50 L HN 1.218 9.210 8.230 -0.209 0.112 0.416 51 T N 8.868 123.482 114.554 0.101 0.000 2.772 51 T HA 0.579 5.218 4.350 0.184 -0.179 0.288 51 T C -0.866 173.866 174.700 0.052 0.000 0.994 51 T CA 0.144 62.329 62.100 0.142 0.000 0.951 51 T CB 0.636 69.606 68.868 0.169 0.000 0.933 51 T HN 0.954 9.238 8.240 0.074 0.000 0.447 52 I N 8.794 129.376 120.570 0.021 0.000 2.466 52 I HA 0.294 4.391 4.170 -0.123 0.000 0.289 52 I C -1.548 174.437 176.117 -0.221 0.000 1.026 52 I CA -1.042 60.175 61.300 -0.138 0.000 1.078 52 I CB 3.039 40.904 38.000 -0.225 0.000 1.249 52 I HN 1.201 9.348 8.210 0.077 0.110 0.429 53 T N 9.039 123.450 114.554 -0.237 0.000 2.767 53 T HA 0.375 4.848 4.350 -0.034 -0.143 0.288 53 T C -0.499 174.045 174.700 -0.261 0.000 0.963 53 T CA 0.138 62.151 62.100 -0.145 0.000 1.019 53 T CB 0.714 69.556 68.868 -0.044 0.000 0.923 53 T HN 0.149 8.271 8.240 -0.197 0.000 0.468 54 Y N 8.020 128.391 120.300 0.118 0.000 2.587 54 Y HA 0.143 4.929 4.550 0.169 -0.134 0.328 54 Y C 0.580 176.555 175.900 0.126 0.000 0.980 54 Y CA -1.146 57.043 58.100 0.149 0.000 1.272 54 Y CB -1.142 37.419 38.460 0.169 0.000 1.094 54 Y HN 0.849 9.167 8.280 0.228 0.099 0.503 55 G N 8.283 117.207 108.800 0.206 0.000 3.581 55 G HA2 -0.558 3.462 3.960 0.101 0.000 0.336 55 G HA3 -0.558 3.503 3.960 0.169 0.000 0.336 55 G C 0.094 175.061 174.900 0.110 0.000 1.259 55 G CA 1.944 47.131 45.100 0.145 0.000 1.001 55 G HN 0.316 8.704 8.290 0.163 0.000 0.662 56 S N 3.323 119.095 115.700 0.120 0.000 2.468 56 S HA -0.004 4.508 4.470 0.070 0.000 0.226 56 S C 0.434 175.093 174.600 0.099 0.000 1.051 56 S CA 0.638 58.891 58.200 0.090 0.000 0.943 56 S CB 1.198 64.444 63.200 0.076 0.000 0.810 56 S HN -0.025 8.371 8.310 0.144 0.000 0.509 57 K N 2.408 122.892 120.400 0.139 0.000 2.118 57 K HA 0.181 4.566 4.320 0.108 0.000 0.267 57 K C -1.977 174.731 176.600 0.180 0.000 0.991 57 K CA -0.627 55.748 56.287 0.147 0.000 0.916 57 K CB 1.604 34.198 32.500 0.157 0.000 1.041 57 K HN -0.493 7.859 8.250 0.170 0.000 0.455 58 V N 3.155 123.155 119.914 0.143 0.000 2.487 58 V HA 0.520 4.882 4.120 0.131 -0.164 0.298 58 V C -0.281 175.910 176.094 0.163 0.000 1.028 58 V CA -1.524 60.855 62.300 0.131 0.000 0.860 58 V CB 0.999 32.865 31.823 0.072 0.000 0.991 58 V HN 0.196 8.457 8.190 0.118 0.000 0.427 59 I N 6.462 127.156 120.570 0.207 0.000 2.354 59 I HA 0.177 4.453 4.170 0.176 0.000 0.292 59 I C -2.008 174.225 176.117 0.193 0.000 0.989 59 I CA -0.877 60.547 61.300 0.207 0.000 1.188 59 I CB 1.671 39.834 38.000 0.270 0.000 1.342 59 I HN 0.966 9.203 8.210 0.208 0.099 0.457 60 H N 9.124 128.229 119.070 0.059 0.000 2.551 60 H HA 0.569 5.299 4.556 0.033 -0.155 0.321 60 H C -1.691 173.653 175.328 0.027 0.000 1.028 60 H CA -1.559 54.509 56.048 0.034 0.000 1.215 60 H CB 1.658 31.430 29.762 0.017 0.000 1.414 60 H HN 0.438 8.844 8.280 0.211 0.000 0.480 61 N N 5.813 124.322 118.700 -0.318 0.000 2.264 61 N HA 0.280 4.838 4.740 -0.303 0.000 0.288 61 N C -2.235 173.108 175.510 -0.279 0.000 1.094 61 N CA -0.352 52.542 53.050 -0.260 0.000 0.817 61 N CB 3.221 41.660 38.487 -0.079 0.000 1.604 61 N HN 0.864 9.001 8.380 -0.221 0.111 0.473 62 E N 0.823 120.869 120.200 -0.257 0.000 2.238 62 E HA 0.728 4.963 4.350 -0.467 -0.165 0.267 62 E C -1.312 175.204 176.600 -0.140 0.000 0.887 62 E CA -1.287 54.930 56.400 -0.304 0.000 0.769 62 E CB 3.830 33.361 29.700 -0.281 0.000 1.187 62 E HN 0.241 8.466 8.360 -0.224 0.000 0.416 63 F N -0.622 119.280 119.950 -0.081 0.000 2.613 63 F HA 0.461 4.949 4.527 -0.065 0.000 0.310 63 F C -2.527 173.259 175.800 -0.023 0.000 1.085 63 F CA -2.115 55.849 58.000 -0.060 0.000 0.945 63 F CB 1.976 40.933 39.000 -0.072 0.000 1.298 63 F HN 0.310 7.995 8.300 -1.024 0.000 0.455 64 T N 3.220 117.898 114.554 0.208 0.000 2.794 64 T HA 0.194 4.673 4.350 0.080 -0.081 0.280 64 T C -0.883 173.928 174.700 0.184 0.000 0.987 64 T CA -0.794 61.386 62.100 0.133 0.000 0.993 64 T CB 1.664 70.576 68.868 0.073 0.000 0.939 64 T HN -0.027 8.343 8.240 0.217 0.000 0.449 65 L N 7.346 128.669 121.223 0.167 0.000 2.462 65 L HA -0.324 4.299 4.340 0.166 -0.184 0.272 65 L C 1.425 178.349 176.870 0.091 0.000 1.166 65 L CA 1.139 56.064 54.840 0.142 0.000 0.880 65 L CB -0.183 41.950 42.059 0.124 0.000 1.142 65 L HN 0.689 8.850 8.230 0.144 0.155 0.473 66 G N 3.548 112.391 108.800 0.071 0.000 2.166 66 G HA2 -0.480 3.503 3.960 0.039 0.000 0.260 66 G HA3 -0.480 3.507 3.960 0.046 0.000 0.260 66 G C -1.284 173.644 174.900 0.046 0.000 0.986 66 G CA 0.644 45.774 45.100 0.049 0.000 0.683 66 G HN 0.904 9.120 8.290 0.073 0.118 0.527 67 E N -0.179 120.056 120.200 0.057 0.000 2.293 67 E HA 0.282 4.656 4.350 0.040 0.000 0.270 67 E C -1.805 174.826 176.600 0.051 0.000 0.879 67 E CA -2.464 53.966 56.400 0.050 0.000 0.756 67 E CB 3.407 33.139 29.700 0.053 0.000 1.208 67 E HN -0.704 7.655 8.360 0.073 0.045 0.428 68 E N 5.757 125.980 120.200 0.039 0.000 2.299 68 E HA -0.134 4.376 4.350 0.036 -0.138 0.272 68 E C -0.562 176.061 176.600 0.038 0.000 1.043 68 E CA 0.786 57.207 56.400 0.036 0.000 0.895 68 E CB 0.112 29.829 29.700 0.028 0.000 1.011 68 E HN 0.388 8.768 8.360 0.033 0.000 0.432 69 C N 3.902 123.228 119.300 0.042 0.000 2.712 69 C HA 0.448 4.927 4.460 0.032 0.000 0.308 69 C C -1.395 173.604 174.990 0.015 0.000 1.201 69 C CA -3.120 55.923 59.018 0.042 0.000 1.554 69 C CB 3.429 31.223 27.740 0.090 0.000 2.117 69 C HN 1.205 9.344 8.230 0.040 0.116 0.480 70 E N 1.917 122.118 120.200 0.000 0.000 2.200 70 E HA 0.318 4.850 4.350 -0.015 -0.191 0.283 70 E C -0.803 175.755 176.600 -0.070 0.000 1.015 70 E CA -0.600 55.787 56.400 -0.022 0.000 0.819 70 E CB 0.382 30.077 29.700 -0.009 0.000 1.081 70 E HN 0.321 8.685 8.360 0.006 0.000 0.397 71 L N 4.283 125.420 121.223 -0.144 0.000 2.275 71 L HA 0.300 4.494 4.340 -0.244 0.000 0.288 71 L C -0.948 175.803 176.870 -0.197 0.000 1.046 71 L CA -1.549 53.111 54.840 -0.301 0.000 0.805 71 L CB 2.027 43.605 42.059 -0.801 0.000 1.193 71 L HN 0.874 8.926 8.230 -0.110 0.113 0.426 72 E N 6.162 126.277 120.200 -0.142 0.000 2.109 72 E HA 0.094 4.542 4.350 -0.033 -0.118 0.278 72 E C -0.837 175.747 176.600 -0.028 0.000 0.954 72 E CA -1.366 55.000 56.400 -0.055 0.000 0.779 72 E CB 1.742 31.427 29.700 -0.026 0.000 1.093 72 E HN 0.355 8.623 8.360 -0.154 0.000 0.401 73 T N 3.081 117.645 114.554 0.017 0.000 2.824 73 T HA 0.225 4.616 4.350 0.070 0.000 0.277 73 T C 2.046 176.783 174.700 0.061 0.000 0.975 73 T CA -1.768 60.369 62.100 0.061 0.000 0.966 73 T CB 1.290 70.216 68.868 0.097 0.000 1.054 73 T HN 0.218 8.471 8.240 0.023 0.000 0.533 74 M N -3.923 115.719 119.600 0.069 0.000 2.700 74 M HA 0.028 4.555 4.480 0.079 0.000 0.249 74 M C -0.264 176.064 176.300 0.046 0.000 1.082 74 M CA 2.225 57.566 55.300 0.067 0.000 1.077 74 M CB -0.821 31.820 32.600 0.069 0.000 1.477 74 M HN 0.210 8.543 8.290 0.070 0.000 0.529 75 T N -6.347 108.231 114.554 0.040 0.000 3.037 75 T HA 0.022 4.386 4.350 0.024 0.000 0.251 75 T C 1.052 175.769 174.700 0.029 0.000 1.079 75 T CA -0.163 61.954 62.100 0.029 0.000 1.067 75 T CB 0.909 69.791 68.868 0.024 0.000 0.948 75 T HN -0.761 7.404 8.240 0.046 0.103 0.496 76 G N 1.461 110.281 108.800 0.034 0.000 2.213 76 G HA2 -0.408 3.570 3.960 0.031 0.000 0.226 76 G HA3 -0.408 3.567 3.960 0.026 0.000 0.226 76 G C -1.216 173.699 174.900 0.027 0.000 0.992 76 G CA -0.357 44.760 45.100 0.029 0.000 0.632 76 G HN -0.404 7.733 8.290 0.040 0.177 0.511 77 E N 2.741 122.960 120.200 0.032 0.000 2.166 77 E HA -0.089 4.277 4.350 0.028 0.000 0.279 77 E C -1.196 175.426 176.600 0.037 0.000 1.095 77 E CA -0.299 56.122 56.400 0.035 0.000 0.888 77 E CB 0.502 30.227 29.700 0.041 0.000 1.041 77 E HN -0.436 7.864 8.360 0.035 0.082 0.414 78 K N 7.793 128.208 120.400 0.024 0.000 2.274 78 K HA 0.771 5.327 4.320 -0.006 -0.240 0.262 78 K C -1.411 175.202 176.600 0.021 0.000 0.961 78 K CA -1.376 54.916 56.287 0.009 0.000 0.833 78 K CB 2.001 34.500 32.500 -0.001 0.000 1.102 78 K HN 0.203 8.467 8.250 0.023 0.000 0.436 79 V N 6.027 125.956 119.914 0.025 0.000 2.709 79 V HA 0.265 4.410 4.120 0.041 0.000 0.308 79 V C -1.893 174.223 176.094 0.038 0.000 1.062 79 V CA -2.792 59.538 62.300 0.051 0.000 0.901 79 V CB 4.442 36.329 31.823 0.105 0.000 1.003 79 V HN 0.834 8.922 8.190 -0.002 0.100 0.425 80 K N 8.671 129.093 120.400 0.037 0.000 2.436 80 K HA 0.019 4.483 4.320 0.020 -0.131 0.282 80 K C -1.148 175.484 176.600 0.053 0.000 1.044 80 K CA 0.974 57.281 56.287 0.033 0.000 1.028 80 K CB -0.541 31.976 32.500 0.029 0.000 0.919 80 K HN 0.447 8.718 8.250 0.035 0.000 0.474 81 A N 5.265 128.112 122.820 0.045 0.000 2.414 81 A HA 0.503 4.871 4.320 0.080 0.000 0.306 81 A C -2.289 175.316 177.584 0.036 0.000 1.054 81 A CA -1.450 50.627 52.037 0.066 0.000 0.724 81 A CB 3.974 23.040 19.000 0.110 0.000 1.267 81 A HN 0.873 8.896 8.150 0.023 0.141 0.418 82 V N 3.524 123.458 119.914 0.034 0.000 2.333 82 V HA 0.186 4.483 4.120 0.029 -0.160 0.274 82 V C -0.910 175.185 176.094 0.002 0.000 1.028 82 V CA 0.033 62.346 62.300 0.023 0.000 0.851 82 V CB 1.005 32.842 31.823 0.023 0.000 1.000 82 V HN 0.598 8.813 8.190 0.042 0.000 0.456 83 V N 9.233 129.143 119.914 -0.008 0.000 2.384 83 V HA 0.785 5.109 4.120 -0.075 -0.249 0.287 83 V C -2.081 174.013 176.094 0.000 0.000 1.020 83 V CA -2.249 60.014 62.300 -0.061 0.000 0.850 83 V CB 2.700 34.382 31.823 -0.237 0.000 0.987 83 V HN -0.200 8.004 8.190 0.023 0.000 0.436 84 K N 8.017 128.411 120.400 -0.010 0.000 2.495 84 K HA 0.388 4.732 4.320 0.040 0.000 0.268 84 K C -2.241 174.359 176.600 -0.001 0.000 1.008 84 K CA -2.048 54.248 56.287 0.014 0.000 0.882 84 K CB 4.507 37.019 32.500 0.021 0.000 1.443 84 K HN -0.054 8.179 8.250 -0.029 0.000 0.447 85 M N 1.370 120.976 119.600 0.009 0.000 2.193 85 M HA 0.017 4.594 4.480 -0.001 -0.097 0.342 85 M C -1.108 175.191 176.300 -0.002 0.000 1.413 85 M CA 0.489 55.792 55.300 0.005 0.000 1.191 85 M CB -0.407 32.200 32.600 0.011 0.000 1.633 85 M HN 0.307 8.607 8.290 0.017 0.000 0.458 86 E N 3.496 123.690 120.200 -0.009 0.000 2.238 86 E HA 0.143 4.489 4.350 -0.007 0.000 0.267 86 E C -0.095 176.499 176.600 -0.011 0.000 0.887 86 E CA -1.200 55.194 56.400 -0.010 0.000 0.769 86 E CB 3.597 33.288 29.700 -0.015 0.000 1.187 86 E HN -0.493 7.938 8.360 -0.016 -0.080 0.416 87 G N 4.814 113.608 108.800 -0.010 0.000 2.179 87 G HA2 -0.301 3.653 3.960 -0.011 0.000 0.220 87 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.220 87 G C 0.039 174.934 174.900 -0.007 0.000 0.990 87 G CA 0.420 45.514 45.100 -0.009 0.000 0.646 87 G HN 0.614 8.898 8.290 -0.010 0.000 0.517 88 D N -2.311 118.085 120.400 -0.006 0.000 2.332 88 D HA -0.404 4.231 4.640 -0.008 0.000 0.166 88 D C -0.193 176.101 176.300 -0.010 0.000 1.574 88 D CA 2.513 56.507 54.000 -0.009 0.000 1.598 88 D CB -0.905 39.886 40.800 -0.014 0.000 1.354 88 D HN 0.363 8.631 8.370 -0.005 0.098 0.481 89 N N -2.597 116.101 118.700 -0.004 0.000 2.432 89 N HA -0.067 4.657 4.740 -0.026 0.000 0.174 89 N C -0.659 174.884 175.510 0.055 0.000 1.037 89 N CA 1.683 54.733 53.050 -0.000 0.000 0.892 89 N CB 1.812 40.292 38.487 -0.012 0.000 1.049 89 N HN 0.037 8.279 8.380 -0.001 0.137 0.442 90 K N -3.216 117.217 120.400 0.055 0.000 2.367 90 K HA 0.140 4.505 4.320 0.076 0.000 0.272 90 K C -2.628 173.985 176.600 0.021 0.000 1.046 90 K CA -1.572 54.755 56.287 0.067 0.000 0.895 90 K CB 2.888 35.448 32.500 0.099 0.000 1.512 90 K HN -0.599 7.669 8.250 0.031 0.000 0.433 91 M N -1.766 117.838 119.600 0.007 0.000 2.478 91 M HA 0.004 4.549 4.480 -0.017 -0.075 0.327 91 M C -1.284 174.964 176.300 -0.087 0.000 1.187 91 M CA -0.686 54.595 55.300 -0.032 0.000 1.022 91 M CB 1.232 33.819 32.600 -0.022 0.000 1.629 91 M HN -0.078 8.226 8.290 0.022 0.000 0.461 92 V N 0.957 120.824 119.914 -0.078 0.000 2.483 92 V HA 0.795 5.070 4.120 -0.081 -0.204 0.295 92 V C -0.676 175.362 176.094 -0.092 0.000 1.035 92 V CA -0.890 61.365 62.300 -0.076 0.000 0.896 92 V CB 1.893 33.691 31.823 -0.041 0.000 0.986 92 V HN 0.844 8.909 8.190 -0.055 0.093 0.447 93 T N 7.335 121.845 114.554 -0.074 0.000 2.840 93 T HA 0.535 5.025 4.350 -0.032 -0.159 0.287 93 T C -0.974 173.806 174.700 0.133 0.000 0.991 93 T CA -2.228 59.863 62.100 -0.015 0.000 0.964 93 T CB 2.156 70.941 68.868 -0.138 0.000 0.954 93 T HN 1.092 9.196 8.240 -0.052 0.105 0.438 94 T N 9.206 123.818 114.554 0.097 0.000 2.744 94 T HA 0.875 5.403 4.350 -0.044 -0.204 0.291 94 T C -1.302 173.493 174.700 0.158 0.000 0.957 94 T CA -1.376 60.754 62.100 0.049 0.000 1.002 94 T CB 0.231 69.098 68.868 -0.003 0.000 0.919 94 T HN 0.106 8.382 8.240 0.059 0.000 0.468 95 F N 1.089 121.022 119.950 -0.029 0.000 2.628 95 F HA 0.573 5.090 4.527 -0.016 0.000 0.309 95 F C -1.177 174.617 175.800 -0.010 0.000 1.108 95 F CA -1.664 56.325 58.000 -0.019 0.000 0.971 95 F CB 2.920 41.908 39.000 -0.020 0.000 1.279 95 F HN 0.496 8.567 8.300 -0.382 0.000 0.441 96 K N 2.679 123.138 120.400 0.098 0.000 3.130 96 K HA -0.455 3.893 4.320 0.046 0.000 0.282 96 K C 0.264 176.816 176.600 -0.079 0.000 1.145 96 K CA 1.024 57.317 56.287 0.011 0.000 0.831 96 K CB -1.738 30.785 32.500 0.037 0.000 1.226 96 K HN 1.101 9.461 8.250 0.183 0.000 0.478 97 G N -5.153 103.595 108.800 -0.086 0.000 2.199 97 G HA2 -0.381 3.542 3.960 -0.062 0.000 0.254 97 G HA3 -0.381 3.537 3.960 -0.070 0.000 0.254 97 G C -0.653 174.160 174.900 -0.146 0.000 0.982 97 G CA -0.253 44.794 45.100 -0.090 0.000 0.632 97 G HN 0.062 8.274 8.290 -0.054 0.046 0.529 98 I N -1.720 118.685 120.570 -0.274 0.000 2.488 98 I HA 0.588 4.640 4.170 -0.197 0.000 0.299 98 I C -1.812 174.097 176.117 -0.348 0.000 0.984 98 I CA -1.870 59.236 61.300 -0.324 0.000 1.250 98 I CB 2.020 39.765 38.000 -0.425 0.000 1.389 98 I HN -0.186 7.613 8.210 -0.349 0.202 0.488 99 K N 3.926 124.195 120.400 -0.218 0.000 2.367 99 K HA 0.375 4.612 4.320 -0.138 0.000 0.263 99 K C -1.512 175.018 176.600 -0.116 0.000 1.000 99 K CA -2.186 54.016 56.287 -0.142 0.000 0.891 99 K CB 0.048 32.498 32.500 -0.083 0.000 1.117 99 K HN 0.762 8.907 8.250 -0.176 0.000 0.443 100 S N 5.737 121.395 115.700 -0.071 0.000 2.474 100 S HA 0.484 5.052 4.470 -0.032 -0.118 0.321 100 S C -1.799 172.792 174.600 -0.015 0.000 1.080 100 S CA -1.196 56.998 58.200 -0.010 0.000 1.106 100 S CB 1.754 65.032 63.200 0.129 0.000 0.984 100 S HN 0.569 8.747 8.310 -0.047 0.104 0.464 101 V N 7.153 127.051 119.914 -0.026 0.000 2.472 101 V HA 0.452 4.548 4.120 -0.040 0.000 0.290 101 V C -2.272 173.806 176.094 -0.028 0.000 1.037 101 V CA -2.888 59.392 62.300 -0.032 0.000 0.908 101 V CB 2.404 34.209 31.823 -0.030 0.000 0.985 101 V HN 1.222 9.289 8.190 -0.027 0.107 0.454 102 T N 9.402 123.938 114.554 -0.029 0.000 2.861 102 T HA 0.415 4.877 4.350 -0.013 -0.120 0.287 102 T C -1.837 172.868 174.700 0.010 0.000 1.003 102 T CA -0.817 61.274 62.100 -0.014 0.000 0.977 102 T CB 2.510 71.367 68.868 -0.018 0.000 0.996 102 T HN -0.014 8.205 8.240 -0.036 0.000 0.448 103 E N 3.936 124.153 120.200 0.028 0.000 2.216 103 E HA 0.356 4.840 4.350 0.050 -0.105 0.260 103 E C -2.556 174.121 176.600 0.129 0.000 0.880 103 E CA -1.872 54.559 56.400 0.053 0.000 0.765 103 E CB 3.779 33.492 29.700 0.021 0.000 1.174 103 E HN 0.718 8.974 8.360 0.018 0.114 0.417 104 F N 7.895 127.815 119.950 -0.050 0.000 2.332 104 F HA 0.518 5.140 4.527 -0.063 -0.134 0.368 104 F C -1.773 174.010 175.800 -0.029 0.000 1.110 104 F CA -2.489 55.479 58.000 -0.054 0.000 1.087 104 F CB 0.992 39.949 39.000 -0.072 0.000 1.235 104 F HN 0.444 8.793 8.300 0.182 0.060 0.470 105 N N 9.210 127.787 118.700 -0.205 0.000 2.558 105 N HA 0.226 4.758 4.740 -0.347 0.000 0.242 105 N C -0.231 175.041 175.510 -0.396 0.000 0.979 105 N CA -1.867 51.004 53.050 -0.299 0.000 0.931 105 N CB 1.340 39.759 38.487 -0.113 0.000 1.122 105 N HN 0.776 9.082 8.380 0.054 0.107 0.508 106 G N 7.749 116.175 108.800 -0.624 0.000 3.729 106 G HA2 -0.469 3.184 3.960 -0.511 0.000 0.327 106 G HA3 -0.469 3.315 3.960 -0.292 0.000 0.327 106 G C -0.506 174.166 174.900 -0.379 0.000 1.293 106 G CA 2.158 46.971 45.100 -0.479 0.000 1.011 106 G HN 0.456 8.308 8.290 -0.731 0.000 0.673 107 D N 2.889 123.272 120.400 -0.029 0.000 2.500 107 D HA 0.111 5.130 4.640 0.630 0.000 0.217 107 D C -0.872 175.735 176.300 0.511 0.000 1.159 107 D CA -0.064 54.142 54.000 0.344 0.000 0.828 107 D CB 2.095 43.012 40.800 0.196 0.000 1.039 107 D HN -0.156 8.183 8.370 -0.053 0.000 0.512 108 T N -0.838 113.909 114.554 0.322 0.000 2.888 108 T HA 0.692 5.393 4.350 0.339 -0.148 0.284 108 T C -1.348 173.540 174.700 0.313 0.000 1.017 108 T CA -1.292 60.979 62.100 0.286 0.000 1.022 108 T CB 2.798 71.745 68.868 0.132 0.000 1.013 108 T HN -0.028 8.195 8.240 0.142 0.102 0.465 109 I N 2.269 122.975 120.570 0.226 0.000 2.498 109 I HA 0.878 5.408 4.170 0.214 -0.232 0.290 109 I C -0.632 175.523 176.117 0.062 0.000 1.032 109 I CA -1.680 59.706 61.300 0.143 0.000 1.073 109 I CB 3.127 41.115 38.000 -0.020 0.000 1.251 109 I HN 1.229 9.448 8.210 0.203 0.113 0.426 110 T N 8.901 123.480 114.554 0.042 0.000 2.770 110 T HA 0.360 4.845 4.350 -0.009 -0.140 0.297 110 T C -1.185 173.504 174.700 -0.018 0.000 0.997 110 T CA -0.283 61.818 62.100 0.001 0.000 0.949 110 T CB 0.526 69.392 68.868 -0.003 0.000 0.941 110 T HN 1.159 9.310 8.240 0.062 0.126 0.457 111 N N 8.204 126.878 118.700 -0.044 0.000 2.437 111 N HA 0.431 5.289 4.740 -0.028 -0.135 0.259 111 N C -1.371 174.086 175.510 -0.089 0.000 0.983 111 N CA -0.538 52.483 53.050 -0.048 0.000 0.937 111 N CB 2.594 41.062 38.487 -0.032 0.000 1.122 111 N HN 1.304 9.527 8.380 -0.055 0.124 0.499 112 T N 8.575 123.091 114.554 -0.063 0.000 2.772 112 T HA 0.602 5.064 4.350 -0.123 -0.186 0.288 112 T C -1.589 173.081 174.700 -0.051 0.000 0.994 112 T CA 0.127 62.181 62.100 -0.076 0.000 0.951 112 T CB 1.197 70.033 68.868 -0.054 0.000 0.933 112 T HN 1.060 9.153 8.240 -0.040 0.123 0.447 113 M N 8.246 127.817 119.600 -0.049 0.000 2.300 113 M HA 0.401 4.854 4.480 -0.045 0.000 0.348 113 M C -2.012 174.246 176.300 -0.071 0.000 1.151 113 M CA -0.643 54.627 55.300 -0.050 0.000 1.046 113 M CB 3.415 35.982 32.600 -0.056 0.000 1.647 113 M HN 1.322 9.427 8.290 -0.077 0.139 0.451 114 T N 8.082 122.588 114.554 -0.081 0.000 2.864 114 T HA 0.453 4.927 4.350 -0.033 -0.143 0.299 114 T C -1.980 172.686 174.700 -0.058 0.000 1.011 114 T CA -0.058 62.008 62.100 -0.056 0.000 0.975 114 T CB 1.236 70.075 68.868 -0.048 0.000 0.962 114 T HN 0.892 8.980 8.240 -0.097 0.094 0.448 115 L N 7.435 128.659 121.223 0.003 0.000 2.295 115 L HA 0.342 4.663 4.340 -0.032 0.000 0.281 115 L C -0.307 176.573 176.870 0.017 0.000 1.018 115 L CA -1.913 52.943 54.840 0.026 0.000 0.841 115 L CB 2.087 44.244 42.059 0.163 0.000 1.218 115 L HN 0.746 8.995 8.230 0.031 0.000 0.424 116 G N 6.586 115.376 108.800 -0.016 0.000 2.879 116 G HA2 -0.591 3.355 3.960 -0.023 0.000 0.353 116 G HA3 -0.591 3.360 3.960 -0.015 0.000 0.353 116 G C 0.002 174.900 174.900 -0.003 0.000 1.182 116 G CA 2.265 47.356 45.100 -0.014 0.000 0.957 116 G HN 0.642 8.910 8.290 -0.036 0.000 0.587 117 D N 3.689 124.093 120.400 0.006 0.000 2.324 117 D HA 0.043 4.686 4.640 0.006 0.000 0.212 117 D C 0.885 177.203 176.300 0.030 0.000 0.984 117 D CA 0.406 54.413 54.000 0.011 0.000 0.885 117 D CB 0.638 41.442 40.800 0.006 0.000 0.996 117 D HN -0.029 8.344 8.370 0.005 0.000 0.505 118 I N -2.050 118.552 120.570 0.055 0.000 2.452 118 I HA 0.218 4.437 4.170 0.082 0.000 0.287 118 I C -1.377 174.795 176.117 0.091 0.000 1.079 118 I CA 0.327 61.687 61.300 0.100 0.000 1.387 118 I CB 0.216 38.326 38.000 0.183 0.000 1.404 118 I HN -0.116 8.124 8.210 0.051 0.000 0.522 119 V N 6.169 126.128 119.914 0.075 0.000 2.547 119 V HA 0.580 4.874 4.120 0.020 -0.162 0.299 119 V C -1.472 174.677 176.094 0.091 0.000 1.040 119 V CA -2.653 59.675 62.300 0.047 0.000 0.913 119 V CB 2.602 34.439 31.823 0.023 0.000 0.992 119 V HN 0.138 8.375 8.190 0.078 0.000 0.449 120 Y N 9.044 129.258 120.300 -0.144 0.000 2.442 120 Y HA 0.263 4.874 4.550 -0.090 -0.115 0.344 120 Y C -2.674 173.166 175.900 -0.101 0.000 0.976 120 Y CA -1.632 56.363 58.100 -0.175 0.000 1.040 120 Y CB 4.228 42.395 38.460 -0.489 0.000 1.228 120 Y HN 1.132 9.316 8.280 0.021 0.109 0.451 121 K N 5.597 125.640 120.400 -0.595 0.000 2.426 121 K HA 1.073 5.420 4.320 -0.382 -0.257 0.251 121 K C -1.457 174.784 176.600 -0.598 0.000 0.941 121 K CA -2.167 53.838 56.287 -0.470 0.000 0.808 121 K CB 4.740 37.117 32.500 -0.205 0.000 1.265 121 K HN 0.755 8.663 8.250 -0.570 0.000 0.432 122 R N 2.603 122.885 120.500 -0.363 0.000 2.725 122 R HA 0.538 4.889 4.340 -0.197 -0.129 0.277 122 R C -1.830 174.414 176.300 -0.094 0.000 0.987 122 R CA -1.045 54.928 56.100 -0.211 0.000 0.901 122 R CB 4.503 34.716 30.300 -0.144 0.000 1.207 122 R HN 1.150 9.134 8.270 -0.273 0.122 0.463 123 V N 4.271 124.158 119.914 -0.045 0.000 2.378 123 V HA 0.855 5.226 4.120 -0.000 -0.252 0.288 123 V C -1.088 175.026 176.094 0.033 0.000 1.016 123 V CA -1.489 60.810 62.300 -0.001 0.000 0.840 123 V CB 2.146 33.973 31.823 0.006 0.000 0.994 123 V HN 1.297 9.333 8.190 -0.044 0.127 0.431 124 S N 9.187 124.923 115.700 0.060 0.000 2.462 124 S HA 0.356 5.004 4.470 0.092 -0.124 0.294 124 S C -1.782 172.942 174.600 0.207 0.000 1.144 124 S CA -0.355 57.913 58.200 0.113 0.000 1.088 124 S CB 1.344 64.608 63.200 0.105 0.000 1.009 124 S HN 0.943 9.177 8.310 0.049 0.106 0.484 125 K N 3.933 124.454 120.400 0.202 0.000 2.316 125 K HA 0.488 5.118 4.320 0.301 -0.130 0.251 125 K C -0.981 175.728 176.600 0.181 0.000 0.934 125 K CA -2.460 53.959 56.287 0.219 0.000 0.802 125 K CB 3.811 36.384 32.500 0.122 0.000 1.171 125 K HN 0.554 8.796 8.250 0.148 0.097 0.426 126 R N 4.369 124.963 120.500 0.156 0.000 2.537 126 R HA -0.171 4.019 4.340 -0.484 -0.140 0.281 126 R C 0.326 176.577 176.300 -0.081 0.000 0.988 126 R CA 0.414 56.447 56.100 -0.113 0.000 1.077 126 R CB -0.575 29.732 30.300 0.012 0.000 0.932 126 R HN -0.161 8.258 8.270 0.249 0.000 0.409 127 I N 0.000 120.476 120.570 -0.157 0.000 2.984 127 I HA 0.000 4.142 4.170 -0.047 0.000 0.288 127 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 127 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 127 I HN 0.000 8.040 8.210 -0.284 0.000 0.494