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 1wgv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQKN PDSYNGAVRE NYTWSQDYTD LEVRVPVPKH VVKGKQVSVA DATA SEQUENCE LSSSSIRVAM LEENGERVLM EGKLTHKINT ESSLWSLEPG KCVLVNLSKV DATA SEQUENCE GEYWWNAILE GEEPIDIDSG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 2.749 118.446 115.700 -0.006 0.000 2.544 2 S HA -0.040 4.425 4.470 -0.007 0.000 0.290 2 S C -0.253 174.344 174.600 -0.005 0.000 1.276 2 S CA 0.263 58.459 58.200 -0.006 0.000 1.075 2 S CB 0.567 63.763 63.200 -0.007 0.000 0.849 2 S HN 0.008 8.314 8.310 -0.005 0.000 0.494 3 S N 6.057 121.754 115.700 -0.005 0.000 2.609 3 S HA 0.064 4.532 4.470 -0.003 0.000 0.250 3 S C -0.230 174.367 174.600 -0.004 0.000 1.112 3 S CA -0.047 58.151 58.200 -0.004 0.000 1.102 3 S CB 0.993 64.191 63.200 -0.003 0.000 1.124 3 S HN 0.226 8.532 8.310 -0.006 0.000 0.460 4 G N 2.873 111.671 108.800 -0.004 0.000 2.396 4 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.254 4 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.254 4 G C -1.303 173.594 174.900 -0.006 0.000 1.248 4 G CA -0.775 44.323 45.100 -0.003 0.000 1.033 4 G HN -0.287 8.001 8.290 -0.004 0.000 0.502 5 S N 1.936 117.632 115.700 -0.006 0.000 2.509 5 S HA -0.033 4.432 4.470 -0.008 0.000 0.287 5 S C -0.834 173.757 174.600 -0.016 0.000 1.248 5 S CA 0.833 59.027 58.200 -0.010 0.000 1.089 5 S CB 0.305 63.500 63.200 -0.010 0.000 0.900 5 S HN -0.042 8.266 8.310 -0.004 0.000 0.496 6 S N 4.920 120.610 115.700 -0.016 0.000 2.638 6 S HA 0.229 4.686 4.470 -0.022 0.000 0.302 6 S C -0.024 174.563 174.600 -0.021 0.000 1.096 6 S CA -0.561 57.628 58.200 -0.019 0.000 0.953 6 S CB 2.063 65.254 63.200 -0.015 0.000 1.107 6 S HN 0.001 8.303 8.310 -0.013 0.000 0.503 7 G N 2.045 110.830 108.800 -0.025 0.000 2.250 7 G HA2 -0.050 3.897 3.960 -0.022 0.000 0.189 7 G HA3 -0.050 3.895 3.960 -0.024 0.000 0.189 7 G C -1.329 173.551 174.900 -0.033 0.000 1.298 7 G CA -0.219 44.866 45.100 -0.026 0.000 1.246 7 G HN 0.092 8.367 8.290 -0.025 0.000 0.513 8 Q N 0.975 120.752 119.800 -0.037 0.000 3.147 8 Q HA 0.160 4.469 4.340 -0.053 0.000 0.224 8 Q C -0.310 175.658 176.000 -0.053 0.000 0.901 8 Q CA -0.106 55.670 55.803 -0.046 0.000 0.729 8 Q CB 0.111 28.826 28.738 -0.038 0.000 1.363 8 Q HN 0.247 8.497 8.270 -0.033 0.000 0.467 9 K N 1.871 122.229 120.400 -0.071 0.000 2.242 9 K HA -0.070 4.215 4.320 -0.060 0.000 0.200 9 K C -1.116 175.422 176.600 -0.104 0.000 1.050 9 K CA 0.576 56.814 56.287 -0.080 0.000 0.981 9 K CB 0.713 33.160 32.500 -0.087 0.000 0.795 9 K HN 0.282 8.485 8.250 -0.080 0.000 0.477 10 N N -2.714 115.909 118.700 -0.127 0.000 3.452 10 N HA 0.099 4.775 4.740 -0.107 0.000 0.231 10 N C -2.092 173.337 175.510 -0.136 0.000 1.264 10 N CA -0.855 52.111 53.050 -0.139 0.000 0.928 10 N CB -0.360 38.009 38.487 -0.196 0.000 1.547 10 N HN -0.828 7.479 8.380 -0.123 0.000 0.509 11 P HA -0.013 4.360 4.420 -0.079 0.000 0.214 11 P C -0.852 176.392 177.300 -0.094 0.000 1.162 11 P CA 1.708 64.756 63.100 -0.085 0.000 0.871 11 P CB 0.591 32.253 31.700 -0.063 0.000 0.783 12 D N -5.634 114.707 120.400 -0.097 0.000 2.315 12 D HA 0.008 4.591 4.640 -0.096 0.000 0.272 12 D C -0.952 175.310 176.300 -0.063 0.000 1.238 12 D CA 0.321 54.275 54.000 -0.076 0.000 1.160 12 D CB 0.119 40.904 40.800 -0.025 0.000 1.780 12 D HN -0.385 7.928 8.370 -0.095 0.000 0.484 13 S N 0.562 116.239 115.700 -0.039 0.000 2.465 13 S HA -0.110 4.419 4.470 0.099 0.000 0.280 13 S C -0.813 173.781 174.600 -0.009 0.000 1.232 13 S CA 0.408 58.614 58.200 0.011 0.000 1.066 13 S CB -0.379 62.799 63.200 -0.036 0.000 0.929 13 S HN -0.261 8.019 8.310 -0.051 0.000 0.494 14 Y N 4.565 124.825 120.300 -0.066 0.000 2.781 14 Y HA -0.275 4.242 4.550 -0.055 0.000 0.365 14 Y C -0.638 175.206 175.900 -0.093 0.000 1.291 14 Y CA 1.101 59.162 58.100 -0.066 0.000 1.772 14 Y CB -1.007 37.422 38.460 -0.052 0.000 1.361 14 Y HN 0.318 8.897 8.280 0.498 0.000 0.484 15 N N 1.018 119.700 118.700 -0.030 0.000 2.889 15 N HA -0.295 4.397 4.740 -0.079 0.000 0.286 15 N C -1.015 174.417 175.510 -0.129 0.000 1.721 15 N CA 1.359 54.369 53.050 -0.067 0.000 1.506 15 N CB 0.167 38.630 38.487 -0.040 0.000 0.882 15 N HN 0.073 8.401 8.380 -0.087 0.000 0.501 16 G N -0.870 107.828 108.800 -0.169 0.000 2.344 16 G HA2 0.071 3.824 3.960 -0.345 0.000 0.282 16 G HA3 0.071 3.816 3.960 -0.358 0.000 0.282 16 G C -2.659 172.092 174.900 -0.249 0.000 1.281 16 G CA -0.028 44.897 45.100 -0.292 0.000 0.877 16 G HN -0.013 8.196 8.290 -0.135 0.000 0.494 17 A N -0.182 122.432 122.820 -0.342 0.000 2.320 17 A HA 0.539 4.779 4.320 -0.134 0.000 0.334 17 A C -1.732 175.755 177.584 -0.162 0.000 1.147 17 A CA -0.621 51.296 52.037 -0.201 0.000 0.820 17 A CB 1.849 20.767 19.000 -0.136 0.000 1.218 17 A HN 0.127 7.932 8.150 -0.574 0.000 0.482 18 V N 0.208 120.063 119.914 -0.098 0.000 2.789 18 V HA 0.139 4.209 4.120 -0.083 0.000 0.311 18 V C -0.536 175.513 176.094 -0.075 0.000 1.073 18 V CA -0.474 61.779 62.300 -0.080 0.000 0.921 18 V CB 2.026 33.810 31.823 -0.065 0.000 1.009 18 V HN 0.121 8.264 8.190 -0.078 0.000 0.426 19 R N 4.710 125.155 120.500 -0.091 0.000 2.752 19 R HA 0.283 4.584 4.340 -0.066 0.000 0.271 19 R C -0.858 175.396 176.300 -0.076 0.000 1.026 19 R CA -1.194 54.848 56.100 -0.098 0.000 0.901 19 R CB 3.436 33.636 30.300 -0.166 0.000 1.243 19 R HN 0.469 8.685 8.270 -0.090 0.000 0.463 20 E N 2.053 122.222 120.200 -0.052 0.000 2.122 20 E HA 0.093 4.437 4.350 -0.011 0.000 0.288 20 E C -1.429 175.171 176.600 -0.000 0.000 1.260 20 E CA 0.326 56.716 56.400 -0.017 0.000 1.344 20 E CB -1.153 28.545 29.700 -0.004 0.000 1.337 20 E HN 0.403 8.734 8.360 -0.048 0.000 0.484 21 N N 0.768 119.469 118.700 0.000 0.000 2.473 21 N HA -0.041 4.761 4.740 0.104 0.000 0.319 21 N C -2.295 173.340 175.510 0.209 0.000 0.632 21 N CA 1.016 54.123 53.050 0.095 0.000 0.968 21 N CB 1.639 40.198 38.487 0.119 0.000 2.133 21 N HN -0.313 8.006 8.380 -0.027 0.044 1.457 22 Y N -5.800 114.544 120.300 0.074 0.000 2.357 22 Y HA 0.407 5.004 4.550 0.079 0.000 0.319 22 Y C -1.910 174.078 175.900 0.148 0.000 1.225 22 Y CA -1.699 56.457 58.100 0.094 0.000 1.095 22 Y CB 0.665 39.173 38.460 0.081 0.000 1.302 22 Y HN -0.565 7.526 8.280 -0.316 0.000 0.429 23 T N 5.990 120.665 114.554 0.203 0.000 2.899 23 T HA 0.176 4.570 4.350 0.073 0.000 0.284 23 T C -1.760 173.165 174.700 0.375 0.000 1.004 23 T CA 0.657 62.857 62.100 0.167 0.000 1.043 23 T CB 1.231 70.148 68.868 0.082 0.000 1.013 23 T HN 0.077 8.440 8.240 0.204 0.000 0.518 24 W N 1.743 123.099 121.300 0.093 0.000 3.059 24 W HA 0.729 5.682 4.660 0.099 -0.234 0.329 24 W C -3.225 173.329 176.519 0.059 0.000 1.246 24 W CA -1.035 56.375 57.345 0.109 0.000 1.190 24 W CB 3.080 32.654 29.460 0.190 0.000 1.423 24 W HN -0.169 8.035 8.180 0.041 0.000 0.571 25 S N -1.510 114.103 115.700 -0.145 0.000 2.570 25 S HA 0.238 4.041 4.470 -1.112 0.000 0.270 25 S C -2.246 172.197 174.600 -0.261 0.000 1.149 25 S CA -0.369 57.505 58.200 -0.545 0.000 0.837 25 S CB 3.224 66.286 63.200 -0.231 0.000 1.124 25 S HN -0.177 8.373 8.310 0.401 0.000 0.465 26 Q N 1.666 121.240 119.800 -0.377 0.000 2.316 26 Q HA 0.174 4.605 4.340 0.152 0.000 0.264 26 Q C -1.902 174.009 176.000 -0.147 0.000 0.987 26 Q CA -0.752 54.998 55.803 -0.087 0.000 0.852 26 Q CB 2.022 30.701 28.738 -0.098 0.000 1.287 26 Q HN 0.484 8.445 8.270 -0.516 0.000 0.448 27 D N 4.954 125.297 120.400 -0.096 0.000 2.687 27 D HA 0.276 4.825 4.640 -0.151 0.000 0.264 27 D C 0.194 176.453 176.300 -0.070 0.000 1.091 27 D CA -1.037 52.907 54.000 -0.094 0.000 1.123 27 D CB 1.655 42.445 40.800 -0.016 0.000 1.407 27 D HN -0.209 8.127 8.370 -0.057 0.000 0.591 28 Y N -0.206 120.061 120.300 -0.055 0.000 1.911 28 Y HA -0.375 4.167 4.550 -0.013 0.000 0.244 28 Y C 0.556 176.440 175.900 -0.026 0.000 1.139 28 Y CA 3.318 61.402 58.100 -0.027 0.000 1.070 28 Y CB 0.196 38.648 38.460 -0.015 0.000 0.919 28 Y HN 0.123 8.447 8.280 0.074 0.000 0.497 29 T N -7.168 107.489 114.554 0.171 0.000 3.542 29 T HA 0.099 4.476 4.350 0.044 0.000 0.276 29 T C -1.728 172.960 174.700 -0.020 0.000 1.412 29 T CA -1.051 61.086 62.100 0.062 0.000 1.664 29 T CB -0.351 68.561 68.868 0.074 0.000 0.863 29 T HN -0.459 7.899 8.240 0.197 0.000 0.661 30 D N -1.657 118.696 120.400 -0.079 0.000 2.954 30 D HA 0.060 4.711 4.640 -0.195 -0.128 0.260 30 D C -3.044 173.182 176.300 -0.122 0.000 1.072 30 D CA 0.263 54.188 54.000 -0.125 0.000 0.735 30 D CB 0.897 41.660 40.800 -0.061 0.000 1.934 30 D HN -0.587 7.733 8.370 -0.084 0.000 0.458 31 L N -2.052 119.075 121.223 -0.160 0.000 2.323 31 L HA 0.594 5.073 4.340 0.047 -0.110 0.265 31 L C -0.942 175.942 176.870 0.023 0.000 1.012 31 L CA -0.866 53.952 54.840 -0.036 0.000 0.820 31 L CB 3.392 45.388 42.059 -0.105 0.000 1.334 31 L HN -0.131 7.968 8.230 -0.217 0.000 0.427 32 E N 0.581 120.858 120.200 0.129 0.000 2.265 32 E HA 0.466 5.005 4.350 0.079 -0.141 0.262 32 E C -2.023 174.701 176.600 0.206 0.000 0.889 32 E CA -0.811 55.658 56.400 0.116 0.000 0.789 32 E CB 3.804 33.543 29.700 0.065 0.000 1.221 32 E HN -0.175 8.318 8.360 0.222 0.000 0.414 33 V N 6.110 126.139 119.914 0.192 0.000 2.448 33 V HA 0.510 4.972 4.120 0.336 -0.141 0.295 33 V C -2.369 173.837 176.094 0.187 0.000 1.025 33 V CA -2.463 59.989 62.300 0.254 0.000 0.859 33 V CB 3.023 34.993 31.823 0.246 0.000 0.988 33 V HN -0.109 8.162 8.190 0.135 0.000 0.431 34 R N 7.924 128.540 120.500 0.194 0.000 2.437 34 R HA 0.748 5.393 4.340 0.140 -0.221 0.310 34 R C -1.068 175.330 176.300 0.163 0.000 0.955 34 R CA -1.689 54.501 56.100 0.150 0.000 0.851 34 R CB 2.526 32.894 30.300 0.114 0.000 1.161 34 R HN -0.082 8.323 8.270 0.224 0.000 0.446 35 V N 4.833 124.832 119.914 0.142 0.000 2.417 35 V HA 0.409 4.626 4.120 0.162 0.000 0.291 35 V C -2.074 174.078 176.094 0.097 0.000 1.024 35 V CA -3.019 59.361 62.300 0.134 0.000 0.861 35 V CB 2.295 34.187 31.823 0.115 0.000 0.985 35 V HN 0.451 8.722 8.190 0.134 0.000 0.436 36 P HA 0.110 4.558 4.420 0.047 0.000 0.275 36 P C -1.453 175.867 177.300 0.032 0.000 1.227 36 P CA -0.754 62.377 63.100 0.051 0.000 0.781 36 P CB 0.356 32.083 31.700 0.044 0.000 0.906 37 V N -0.340 119.578 119.914 0.007 0.000 3.001 37 V HA 0.560 4.659 4.120 -0.036 0.000 0.314 37 V C -1.816 174.226 176.094 -0.086 0.000 1.099 37 V CA -4.259 58.018 62.300 -0.038 0.000 0.989 37 V CB 1.701 33.508 31.823 -0.027 0.000 1.040 37 V HN -0.262 7.933 8.190 0.008 0.000 0.434 38 P HA 0.201 4.553 4.420 -0.114 0.000 0.277 38 P C -0.699 176.476 177.300 -0.209 0.000 1.276 38 P CA -1.002 61.954 63.100 -0.240 0.000 0.788 38 P CB 0.727 32.145 31.700 -0.470 0.000 1.114 39 K N -1.917 118.422 120.400 -0.101 0.000 2.476 39 K HA 0.004 4.302 4.320 -0.037 0.000 0.196 39 K C -0.093 176.518 176.600 0.019 0.000 1.025 39 K CA 1.068 57.338 56.287 -0.028 0.000 1.138 39 K CB -0.640 31.869 32.500 0.015 0.000 0.860 39 K HN 0.411 8.635 8.250 -0.043 0.000 0.515 40 H N -6.435 112.649 119.070 0.023 0.000 2.755 40 H HA 0.106 4.673 4.556 0.019 0.000 0.273 40 H C -0.996 174.348 175.328 0.027 0.000 1.055 40 H CA -1.208 54.853 56.048 0.022 0.000 1.191 40 H CB 0.553 30.327 29.762 0.020 0.000 1.536 40 H HN -0.339 7.602 8.280 -0.398 0.100 0.529 41 V N 3.962 123.773 119.914 -0.172 0.000 2.333 41 V HA 0.105 4.259 4.120 0.056 0.000 0.274 41 V C -1.506 174.583 176.094 -0.008 0.000 1.028 41 V CA -0.134 62.128 62.300 -0.063 0.000 0.851 41 V CB 0.542 32.277 31.823 -0.147 0.000 1.000 41 V HN -0.828 7.043 8.190 -0.283 0.150 0.456 42 V N 3.007 122.940 119.914 0.032 0.000 3.159 42 V HA 0.258 4.384 4.120 0.009 0.000 0.234 42 V C -0.619 175.491 176.094 0.026 0.000 1.313 42 V CA -0.911 61.402 62.300 0.022 0.000 1.271 42 V CB 1.434 33.271 31.823 0.022 0.000 1.053 42 V HN 0.134 8.358 8.190 0.057 0.000 0.476 43 K N 1.422 121.849 120.400 0.044 0.000 2.185 43 K HA 0.027 4.362 4.320 0.025 0.000 0.271 43 K C 1.387 178.034 176.600 0.078 0.000 1.013 43 K CA -0.108 56.207 56.287 0.046 0.000 0.943 43 K CB 0.566 33.095 32.500 0.048 0.000 0.998 43 K HN -0.387 7.897 8.250 0.056 0.000 0.468 44 G N 1.796 110.643 108.800 0.079 0.000 2.650 44 G HA2 -0.165 3.941 3.960 0.244 0.000 0.214 44 G HA3 -0.165 3.877 3.960 0.137 0.000 0.214 44 G C 0.679 175.702 174.900 0.204 0.000 1.136 44 G CA 1.672 46.876 45.100 0.174 0.000 0.789 44 G HN 0.608 8.924 8.290 0.043 0.000 0.536 45 K N -2.357 118.117 120.400 0.124 0.000 2.432 45 K HA -0.147 4.240 4.320 0.112 0.000 0.196 45 K C 0.651 177.305 176.600 0.090 0.000 1.038 45 K CA 1.376 57.723 56.287 0.100 0.000 0.986 45 K CB -0.748 31.793 32.500 0.069 0.000 0.782 45 K HN -0.045 8.219 8.250 0.093 0.041 0.485 46 Q N -2.450 117.412 119.800 0.103 0.000 2.432 46 Q HA -0.084 4.306 4.340 0.084 0.000 0.205 46 Q C -0.679 175.378 176.000 0.094 0.000 0.945 46 Q CA 1.080 56.942 55.803 0.099 0.000 0.924 46 Q CB 1.220 30.027 28.738 0.115 0.000 1.016 46 Q HN -0.488 7.685 8.270 0.113 0.165 0.503 47 V N -7.085 112.896 119.914 0.111 0.000 2.864 47 V HA 0.648 4.943 4.120 0.037 -0.153 0.314 47 V C -1.356 174.737 176.094 -0.001 0.000 1.073 47 V CA -2.955 59.385 62.300 0.067 0.000 0.956 47 V CB 3.312 35.207 31.823 0.121 0.000 1.023 47 V HN -0.738 7.378 8.190 0.152 0.166 0.435 48 S N 2.741 118.379 115.700 -0.103 0.000 2.454 48 S HA 0.340 4.736 4.470 -0.124 0.000 0.306 48 S C -1.260 173.125 174.600 -0.359 0.000 1.100 48 S CA -1.171 56.928 58.200 -0.168 0.000 1.087 48 S CB 1.645 64.781 63.200 -0.106 0.000 1.019 48 S HN 0.200 8.338 8.310 -0.098 0.113 0.480 49 V N 5.233 124.852 119.914 -0.491 0.000 2.419 49 V HA 0.437 4.494 4.120 -0.582 -0.287 0.287 49 V C -1.078 174.766 176.094 -0.417 0.000 1.017 49 V CA -0.953 60.922 62.300 -0.707 0.000 0.844 49 V CB 2.244 33.046 31.823 -1.701 0.000 1.011 49 V HN 0.462 8.435 8.190 -0.362 0.000 0.429 50 A N 8.773 131.422 122.820 -0.285 0.000 2.260 50 A HA 0.544 4.775 4.320 -0.147 0.000 0.314 50 A C -2.049 175.446 177.584 -0.149 0.000 1.257 50 A CA -1.125 50.808 52.037 -0.174 0.000 0.871 50 A CB 1.396 20.320 19.000 -0.128 0.000 1.166 50 A HN -0.083 7.899 8.150 -0.280 0.000 0.522 51 L N 3.013 124.174 121.223 -0.103 0.000 2.356 51 L HA 0.470 4.765 4.340 -0.074 0.000 0.277 51 L C -0.542 176.306 176.870 -0.037 0.000 0.996 51 L CA -0.352 54.449 54.840 -0.066 0.000 0.822 51 L CB 2.014 44.047 42.059 -0.043 0.000 1.256 51 L HN 0.535 8.714 8.230 -0.084 0.000 0.413 52 S N 3.748 119.430 115.700 -0.030 0.000 3.429 52 S HA 0.316 4.777 4.470 -0.016 0.000 0.237 52 S C -0.636 173.961 174.600 -0.005 0.000 1.037 52 S CA 0.751 58.940 58.200 -0.019 0.000 0.806 52 S CB 2.125 65.309 63.200 -0.026 0.000 0.882 52 S HN 0.719 9.010 8.310 -0.032 0.000 0.556 53 S N -4.721 110.979 115.700 0.001 0.000 4.987 53 S HA -0.027 4.461 4.470 0.030 0.000 0.123 53 S C -0.977 173.647 174.600 0.040 0.000 1.018 53 S CA 1.215 59.428 58.200 0.021 0.000 1.391 53 S CB 0.198 63.406 63.200 0.013 0.000 1.576 53 S HN -0.162 8.143 8.310 -0.007 0.000 0.424 54 S N 2.989 118.690 115.700 0.001 0.000 2.624 54 S HA 0.479 5.155 4.470 0.004 -0.204 0.246 54 S C -1.310 173.260 174.600 -0.049 0.000 1.072 54 S CA -0.556 57.627 58.200 -0.027 0.000 1.045 54 S CB -0.305 62.854 63.200 -0.069 0.000 0.851 54 S HN 0.107 8.408 8.310 -0.014 0.000 0.480 55 S N -0.842 114.837 115.700 -0.035 0.000 2.537 55 S HA 0.282 4.783 4.470 -0.073 -0.075 0.270 55 S C -2.227 172.332 174.600 -0.068 0.000 1.142 55 S CA -0.874 57.290 58.200 -0.060 0.000 0.870 55 S CB 2.831 65.994 63.200 -0.062 0.000 1.112 55 S HN -0.629 7.611 8.310 -0.016 0.061 0.466 56 I N 0.171 120.682 120.570 -0.100 0.000 2.894 56 I HA 0.804 5.097 4.170 -0.125 -0.198 0.302 56 I C -2.350 173.673 176.117 -0.157 0.000 1.188 56 I CA -2.379 58.842 61.300 -0.132 0.000 1.014 56 I CB 4.998 42.913 38.000 -0.142 0.000 1.242 56 I HN 0.052 8.197 8.210 -0.108 0.000 0.430 57 R N 4.717 125.106 120.500 -0.185 0.000 2.574 57 R HA 0.326 4.568 4.340 -0.164 0.000 0.288 57 R C -2.416 173.748 176.300 -0.228 0.000 1.004 57 R CA -0.999 54.991 56.100 -0.183 0.000 0.895 57 R CB 3.978 34.185 30.300 -0.156 0.000 1.191 57 R HN -0.098 8.047 8.270 -0.208 0.000 0.444 58 V N 4.974 124.774 119.914 -0.190 0.000 2.462 58 V HA 0.741 4.902 4.120 -0.244 -0.187 0.288 58 V C -2.093 173.934 176.094 -0.111 0.000 1.020 58 V CA -1.506 60.685 62.300 -0.182 0.000 0.857 58 V CB 1.873 33.598 31.823 -0.164 0.000 1.013 58 V HN 0.781 8.875 8.190 -0.160 0.000 0.431 59 A N 7.671 130.429 122.820 -0.103 0.000 2.469 59 A HA 1.065 5.510 4.320 -0.029 -0.141 0.299 59 A C -2.105 175.467 177.584 -0.018 0.000 1.098 59 A CA -1.972 50.036 52.037 -0.048 0.000 0.737 59 A CB 4.326 23.299 19.000 -0.046 0.000 1.312 59 A HN 0.305 8.369 8.150 -0.143 0.000 0.414 60 M N -3.094 116.517 119.600 0.018 0.000 2.433 60 M HA 0.697 5.375 4.480 0.051 -0.168 0.290 60 M C -1.529 174.822 176.300 0.086 0.000 1.173 60 M CA -0.776 54.556 55.300 0.054 0.000 0.905 60 M CB 4.384 37.017 32.600 0.055 0.000 1.692 60 M HN 0.806 9.008 8.290 0.022 0.101 0.462 61 L N 2.604 123.895 121.223 0.113 0.000 2.367 61 L HA -0.009 4.496 4.340 0.071 -0.122 0.275 61 L C -0.135 176.847 176.870 0.186 0.000 1.129 61 L CA 0.627 55.534 54.840 0.111 0.000 0.839 61 L CB -0.022 42.088 42.059 0.085 0.000 1.133 61 L HN 0.949 9.137 8.230 0.114 0.111 0.453 62 E N 4.367 124.615 120.200 0.080 0.000 2.052 62 E HA -0.010 4.401 4.350 0.102 0.000 0.192 62 E C 0.157 176.641 176.600 -0.194 0.000 0.958 62 E CA 1.511 57.908 56.400 -0.004 0.000 0.835 62 E CB 1.227 30.939 29.700 0.021 0.000 0.811 62 E HN 0.270 8.544 8.360 0.046 0.114 0.462 63 E N -3.692 116.450 120.200 -0.098 0.000 2.628 63 E HA -0.107 4.170 4.350 -0.122 0.000 0.275 63 E C 0.059 176.630 176.600 -0.048 0.000 1.118 63 E CA 0.624 56.963 56.400 -0.101 0.000 1.989 63 E CB -0.179 29.452 29.700 -0.115 0.000 2.738 63 E HN -0.132 8.200 8.360 -0.046 0.000 1.053 64 N N -0.452 118.227 118.700 -0.034 0.000 2.353 64 N HA 0.221 4.949 4.740 -0.019 0.000 0.185 64 N C -0.182 175.321 175.510 -0.010 0.000 1.098 64 N CA 0.646 53.684 53.050 -0.019 0.000 0.872 64 N CB 0.534 39.012 38.487 -0.016 0.000 0.970 64 N HN 0.349 8.708 8.380 -0.036 0.000 0.467 65 G N -1.311 107.485 108.800 -0.008 0.000 2.899 65 G HA2 -0.022 3.939 3.960 0.001 0.000 0.137 65 G HA3 -0.022 3.939 3.960 0.002 0.000 0.137 65 G C -2.398 172.508 174.900 0.011 0.000 1.198 65 G CA 0.280 45.381 45.100 0.001 0.000 1.126 65 G HN -0.303 8.008 8.290 -0.013 -0.030 0.589 66 E N -1.485 118.724 120.200 0.016 0.000 2.449 66 E HA 0.358 4.886 4.350 0.044 -0.151 0.278 66 E C -2.168 174.448 176.600 0.027 0.000 1.059 66 E CA -1.451 54.966 56.400 0.029 0.000 0.854 66 E CB 2.928 32.642 29.700 0.024 0.000 1.465 66 E HN -0.184 8.183 8.360 0.012 0.000 0.462 67 R N -0.165 120.354 120.500 0.032 0.000 2.651 67 R HA 0.252 4.603 4.340 0.019 0.000 0.278 67 R C -2.219 174.091 176.300 0.016 0.000 1.010 67 R CA -0.569 55.547 56.100 0.027 0.000 0.896 67 R CB 3.326 33.650 30.300 0.040 0.000 1.211 67 R HN 0.623 8.916 8.270 0.038 0.000 0.456 68 V N 5.835 125.753 119.914 0.008 0.000 2.322 68 V HA 0.039 4.253 4.120 -0.020 -0.106 0.258 68 V C 0.479 176.578 176.094 0.009 0.000 1.074 68 V CA -0.756 61.540 62.300 -0.007 0.000 0.909 68 V CB -1.559 30.253 31.823 -0.018 0.000 1.090 68 V HN 0.348 8.544 8.190 0.010 0.000 0.486 69 L N 5.496 126.726 121.223 0.012 0.000 1.976 69 L HA -0.229 4.149 4.340 0.063 0.000 0.209 69 L C 0.504 177.410 176.870 0.060 0.000 1.071 69 L CA 1.896 56.764 54.840 0.046 0.000 0.746 69 L CB 0.484 42.571 42.059 0.047 0.000 0.890 69 L HN -0.112 8.117 8.230 -0.001 0.000 0.432 70 M N -3.125 116.455 119.600 -0.033 0.000 2.326 70 M HA 0.089 4.526 4.480 -0.072 0.000 0.292 70 M C -2.635 173.536 176.300 -0.214 0.000 1.081 70 M CA -0.197 55.002 55.300 -0.168 0.000 0.919 70 M CB 3.094 35.458 32.600 -0.394 0.000 1.634 70 M HN -0.426 7.720 8.290 -0.061 0.107 0.451 71 E N 4.343 124.421 120.200 -0.204 0.000 2.388 71 E HA 0.434 4.807 4.350 -0.198 -0.142 0.280 71 E C -1.914 174.604 176.600 -0.137 0.000 1.019 71 E CA -0.922 55.380 56.400 -0.164 0.000 0.806 71 E CB 3.572 33.209 29.700 -0.106 0.000 1.246 71 E HN 0.129 8.383 8.360 -0.178 0.000 0.443 72 G N 2.401 111.126 108.800 -0.125 0.000 2.337 72 G HA2 0.010 3.925 3.960 -0.075 0.000 0.310 72 G HA3 0.010 3.916 3.960 -0.089 0.000 0.310 72 G C -2.546 172.291 174.900 -0.104 0.000 1.534 72 G CA -0.089 44.953 45.100 -0.097 0.000 0.982 72 G HN 0.058 8.271 8.290 -0.128 0.000 0.672 73 K N 2.451 122.797 120.400 -0.090 0.000 2.412 73 K HA -0.111 4.229 4.320 -0.090 -0.075 0.281 73 K C -0.010 176.517 176.600 -0.121 0.000 1.027 73 K CA 0.238 56.467 56.287 -0.097 0.000 0.989 73 K CB 0.434 32.879 32.500 -0.092 0.000 0.935 73 K HN 0.149 8.353 8.250 -0.078 0.000 0.475 74 L N 3.594 124.746 121.223 -0.118 0.000 2.476 74 L HA -0.005 4.449 4.340 -0.140 -0.198 0.264 74 L C 1.907 178.604 176.870 -0.288 0.000 1.224 74 L CA 0.599 55.349 54.840 -0.150 0.000 0.821 74 L CB 0.357 42.408 42.059 -0.013 0.000 1.101 74 L HN 0.262 8.382 8.230 -0.091 0.056 0.488 75 T N -1.459 112.801 114.554 -0.490 0.000 2.737 75 T HA -0.246 3.868 4.350 -0.392 0.000 0.265 75 T C 0.081 174.388 174.700 -0.654 0.000 1.038 75 T CA 2.077 63.836 62.100 -0.568 0.000 1.144 75 T CB 0.611 69.082 68.868 -0.661 0.000 0.866 75 T HN 0.228 8.123 8.240 -0.575 0.000 0.434 76 H N -0.457 118.127 119.070 -0.809 0.000 3.218 76 H HA 0.266 4.635 4.556 -0.312 0.000 0.303 76 H C -1.013 174.188 175.328 -0.212 0.000 1.605 76 H CA -1.091 54.668 56.048 -0.482 0.000 1.298 76 H CB 3.191 32.631 29.762 -0.538 0.000 1.856 76 H HN -0.309 7.256 8.280 -1.191 0.000 0.656 77 K N -2.196 118.265 120.400 0.101 0.000 2.090 77 K HA 0.168 4.632 4.320 0.082 -0.096 0.249 77 K C 0.170 176.875 176.600 0.176 0.000 0.995 77 K CA -0.290 56.053 56.287 0.094 0.000 0.914 77 K CB 1.176 33.699 32.500 0.037 0.000 1.057 77 K HN 0.080 8.417 8.250 0.146 0.000 0.462 78 I N -7.845 112.795 120.570 0.116 0.000 3.509 78 I HA 0.252 4.510 4.170 0.062 -0.051 0.311 78 I C -1.453 174.676 176.117 0.020 0.000 1.178 78 I CA -2.231 59.113 61.300 0.073 0.000 0.963 78 I CB 3.403 41.443 38.000 0.065 0.000 1.352 78 I HN -0.306 7.951 8.210 0.077 0.000 0.482 79 N N 1.815 120.513 118.700 -0.003 0.000 3.044 79 N HA 0.329 5.072 4.740 0.005 0.000 0.254 79 N C 0.488 175.998 175.510 -0.001 0.000 1.253 79 N CA -1.719 51.330 53.050 -0.002 0.000 0.944 79 N CB 0.234 38.717 38.487 -0.007 0.000 1.217 79 N HN 0.045 8.411 8.380 -0.023 0.000 0.498 80 T N 0.876 115.434 114.554 0.006 0.000 2.684 80 T HA -0.491 3.865 4.350 0.010 0.000 0.267 80 T C 0.634 175.344 174.700 0.017 0.000 1.032 80 T CA 4.010 66.117 62.100 0.011 0.000 1.155 80 T CB -0.007 68.867 68.868 0.010 0.000 0.857 80 T HN -0.038 8.208 8.240 0.009 0.000 0.457 81 E N 0.787 120.995 120.200 0.012 0.000 2.038 81 E HA -0.234 4.127 4.350 0.018 0.000 0.195 81 E C 0.967 177.573 176.600 0.010 0.000 1.000 81 E CA 2.004 58.411 56.400 0.013 0.000 0.803 81 E CB -0.272 29.433 29.700 0.009 0.000 0.750 81 E HN 0.009 8.369 8.360 0.010 0.006 0.448 82 S N -1.738 113.963 115.700 0.003 0.000 2.428 82 S HA -0.132 4.337 4.470 -0.002 0.000 0.230 82 S C 0.308 174.906 174.600 -0.003 0.000 1.014 82 S CA 1.860 60.058 58.200 -0.003 0.000 0.957 82 S CB 0.513 63.707 63.200 -0.010 0.000 0.784 82 S HN 0.182 8.859 8.310 0.001 -0.366 0.499 83 S N 1.254 116.955 115.700 0.001 0.000 2.593 83 S HA -0.170 4.349 4.470 -0.007 -0.054 0.269 83 S C -0.969 173.657 174.600 0.043 0.000 1.334 83 S CA 2.030 60.235 58.200 0.008 0.000 1.015 83 S CB 0.677 63.878 63.200 0.002 0.000 0.912 83 S HN -0.133 7.944 8.310 0.001 0.233 0.541 84 L N -3.391 117.872 121.223 0.067 0.000 2.510 84 L HA 0.550 4.971 4.340 0.135 0.000 0.252 84 L C -2.156 174.844 176.870 0.217 0.000 1.091 84 L CA -0.565 54.339 54.840 0.108 0.000 0.888 84 L CB 3.661 45.741 42.059 0.034 0.000 1.507 84 L HN 0.126 8.389 8.230 0.055 0.000 0.407 85 W N -2.364 118.925 121.300 -0.019 0.000 3.800 85 W HA 0.674 5.496 4.660 -0.015 -0.171 0.299 85 W C -2.338 174.174 176.519 -0.011 0.000 1.231 85 W CA -0.815 56.520 57.345 -0.016 0.000 1.232 85 W CB 2.309 31.759 29.460 -0.017 0.000 1.291 85 W HN -0.107 8.105 8.180 0.053 0.000 0.514 86 S N 3.234 118.756 115.700 -0.298 0.000 2.532 86 S HA 0.363 4.297 4.470 -0.895 0.000 0.299 86 S C -1.881 172.472 174.600 -0.412 0.000 1.105 86 S CA -1.434 56.446 58.200 -0.533 0.000 1.018 86 S CB 3.081 66.127 63.200 -0.257 0.000 1.021 86 S HN 0.611 8.817 8.310 0.020 0.116 0.483 87 L N 4.234 125.108 121.223 -0.583 0.000 2.307 87 L HA 0.176 4.525 4.340 0.015 0.000 0.282 87 L C -1.024 175.780 176.870 -0.110 0.000 1.051 87 L CA -0.558 54.159 54.840 -0.205 0.000 0.804 87 L CB 1.438 43.414 42.059 -0.138 0.000 1.197 87 L HN 0.452 8.227 8.230 -0.759 0.000 0.431 88 E N 5.282 125.469 120.200 -0.022 0.000 2.187 88 E HA 0.413 4.737 4.350 -0.044 0.000 0.268 88 E C -2.183 174.413 176.600 -0.006 0.000 0.896 88 E CA -3.359 53.029 56.400 -0.022 0.000 0.766 88 E CB 1.502 31.197 29.700 -0.009 0.000 1.142 88 E HN -0.100 8.277 8.360 0.029 0.000 0.408 89 P HA 0.002 4.635 4.420 -0.005 -0.216 0.276 89 P C 0.747 178.042 177.300 -0.008 0.000 1.253 89 P CA -0.637 62.459 63.100 -0.007 0.000 0.766 89 P CB 0.116 31.812 31.700 -0.007 0.000 0.845 90 G N 6.356 115.147 108.800 -0.015 0.000 2.338 90 G HA2 -0.485 3.624 3.960 -0.031 0.000 0.296 90 G HA3 -0.485 3.469 3.960 -0.009 0.000 0.296 90 G C -1.329 173.566 174.900 -0.008 0.000 1.040 90 G CA 0.769 45.859 45.100 -0.017 0.000 1.004 90 G HN 0.373 8.648 8.290 -0.024 0.000 0.509 91 K N -1.931 118.466 120.400 -0.005 0.000 2.974 91 K HA 0.224 4.547 4.320 0.006 0.000 0.295 91 K C -1.831 174.779 176.600 0.017 0.000 1.620 91 K CA 0.110 56.401 56.287 0.006 0.000 1.124 91 K CB 2.479 34.983 32.500 0.007 0.000 3.020 91 K HN -0.523 7.722 8.250 -0.008 0.000 0.895 92 C N -4.910 114.409 119.300 0.031 0.000 3.295 92 C HA 0.587 5.190 4.460 0.049 -0.113 0.341 92 C C -2.235 172.803 174.990 0.081 0.000 1.418 92 C CA -2.170 56.881 59.018 0.054 0.000 1.240 92 C CB 3.133 30.909 27.740 0.059 0.000 1.562 92 C HN -0.142 8.104 8.230 0.027 0.000 0.457 93 V N -0.742 119.244 119.914 0.121 0.000 2.532 93 V HA 0.284 4.522 4.120 0.196 0.000 0.295 93 V C -1.238 174.965 176.094 0.181 0.000 1.041 93 V CA -0.574 61.844 62.300 0.198 0.000 0.926 93 V CB 1.492 33.473 31.823 0.264 0.000 0.992 93 V HN 0.923 9.049 8.190 0.114 0.132 0.457 94 L N 7.405 128.746 121.223 0.197 0.000 2.322 94 L HA 0.624 5.046 4.340 0.136 0.000 0.281 94 L C -2.083 174.922 176.870 0.225 0.000 1.014 94 L CA -2.115 52.816 54.840 0.152 0.000 0.815 94 L CB 2.700 44.802 42.059 0.071 0.000 1.247 94 L HN 1.053 9.299 8.230 0.207 0.108 0.421 95 V N 6.607 126.625 119.914 0.173 0.000 2.525 95 V HA 0.255 4.658 4.120 0.251 -0.132 0.299 95 V C -2.051 174.096 176.094 0.087 0.000 1.034 95 V CA -0.625 61.776 62.300 0.168 0.000 0.863 95 V CB 3.330 35.225 31.823 0.119 0.000 0.999 95 V HN 0.032 8.303 8.190 0.135 0.000 0.423 96 N N 6.782 125.525 118.700 0.071 0.000 2.425 96 N HA 0.391 5.136 4.740 0.008 0.000 0.268 96 N C -1.421 174.074 175.510 -0.024 0.000 0.991 96 N CA -0.661 52.398 53.050 0.015 0.000 0.931 96 N CB 2.653 41.145 38.487 0.010 0.000 1.130 96 N HN 0.467 8.792 8.380 0.105 0.119 0.493 97 L N 4.637 125.806 121.223 -0.091 0.000 2.296 97 L HA 0.206 4.481 4.340 -0.108 0.000 0.286 97 L C -1.318 175.433 176.870 -0.199 0.000 1.023 97 L CA -0.828 53.911 54.840 -0.168 0.000 0.812 97 L CB 2.197 44.078 42.059 -0.296 0.000 1.223 97 L HN -0.236 7.935 8.230 -0.098 0.000 0.421 98 S N 4.139 119.753 115.700 -0.144 0.000 2.420 98 S HA 0.269 4.662 4.470 -0.127 0.000 0.313 98 S C -0.792 173.729 174.600 -0.132 0.000 1.079 98 S CA -0.959 57.170 58.200 -0.119 0.000 1.104 98 S CB 1.067 64.233 63.200 -0.058 0.000 0.969 98 S HN 0.260 8.507 8.310 -0.104 0.000 0.471 99 K N 6.951 127.252 120.400 -0.164 0.000 2.414 99 K HA -0.163 4.082 4.320 -0.125 0.000 0.272 99 K C 0.325 176.910 176.600 -0.024 0.000 0.993 99 K CA 1.032 57.253 56.287 -0.109 0.000 0.964 99 K CB 0.423 32.873 32.500 -0.084 0.000 0.925 99 K HN 0.327 8.472 8.250 -0.175 0.000 0.487 100 V N -1.295 118.600 119.914 -0.032 0.000 3.095 100 V HA 0.082 4.208 4.120 0.010 0.000 0.388 100 V C -0.780 175.357 176.094 0.072 0.000 1.286 100 V CA -0.264 62.027 62.300 -0.015 0.000 1.406 100 V CB -0.561 31.230 31.823 -0.053 0.000 1.363 100 V HN 0.293 8.438 8.190 -0.075 0.000 0.532 101 G N 0.532 109.430 108.800 0.162 0.000 2.278 101 G HA2 -0.103 3.971 3.960 0.190 0.000 0.265 101 G HA3 -0.103 4.113 3.960 0.427 0.000 0.265 101 G C -1.963 173.167 174.900 0.383 0.000 1.329 101 G CA -0.655 44.623 45.100 0.296 0.000 1.017 101 G HN -0.578 7.695 8.290 0.119 0.088 0.472 102 E N 1.165 121.557 120.200 0.320 0.000 1.986 102 E HA 0.156 4.659 4.350 0.255 0.000 0.264 102 E C -1.086 175.607 176.600 0.155 0.000 1.023 102 E CA -0.292 56.241 56.400 0.222 0.000 0.834 102 E CB -0.008 29.753 29.700 0.103 0.000 1.111 102 E HN 0.107 8.599 8.360 0.220 0.000 0.417 103 Y N 2.540 122.953 120.300 0.188 0.000 2.570 103 Y HA 0.118 4.777 4.550 0.180 0.000 0.345 103 Y C -1.169 174.966 175.900 0.393 0.000 1.014 103 Y CA -1.775 56.469 58.100 0.240 0.000 1.063 103 Y CB 2.994 41.586 38.460 0.219 0.000 1.272 103 Y HN -0.306 8.294 8.280 0.534 0.000 0.477 104 W N 3.521 125.017 121.300 0.326 0.000 2.288 104 W HA 0.200 5.053 4.660 0.321 0.000 0.325 104 W C -1.590 175.153 176.519 0.374 0.000 1.019 104 W CA -0.700 56.828 57.345 0.304 0.000 1.403 104 W CB 0.658 30.219 29.460 0.168 0.000 1.226 104 W HN 0.244 8.732 8.180 0.512 0.000 0.391 105 W N 7.973 129.282 121.300 0.015 0.000 2.430 105 W HA -0.074 4.686 4.660 0.166 0.000 0.380 105 W C -0.621 175.960 176.519 0.103 0.000 1.045 105 W CA -0.225 57.166 57.345 0.077 0.000 1.547 105 W CB -1.478 27.999 29.460 0.028 0.000 1.554 105 W HN 0.011 8.406 8.180 0.359 0.000 0.378 106 N N -1.123 117.796 118.700 0.364 0.000 2.512 106 N HA -0.237 4.774 4.740 0.452 0.000 0.183 106 N C -0.805 174.951 175.510 0.411 0.000 1.073 106 N CA 0.781 54.089 53.050 0.430 0.000 0.911 106 N CB 0.739 39.479 38.487 0.422 0.000 0.964 106 N HN -0.376 8.207 8.380 0.339 0.000 0.447 107 A N -5.179 117.801 122.820 0.267 0.000 2.536 107 A HA 0.152 4.725 4.320 0.420 0.000 0.293 107 A C -2.361 175.040 177.584 -0.305 0.000 1.119 107 A CA -0.844 51.256 52.037 0.105 0.000 0.654 107 A CB 2.246 21.309 19.000 0.105 0.000 1.291 107 A HN -0.855 7.349 8.150 0.173 0.050 0.439 108 I N -1.968 118.275 120.570 -0.546 0.000 2.499 108 I HA -0.045 3.991 4.170 -0.223 0.000 0.243 108 I C -0.037 175.954 176.117 -0.210 0.000 1.085 108 I CA 1.065 62.097 61.300 -0.448 0.000 1.422 108 I CB 0.704 38.302 38.000 -0.670 0.000 1.165 108 I HN 0.331 8.270 8.210 -0.451 0.000 0.440 109 L N -3.574 117.552 121.223 -0.161 0.000 2.387 109 L HA 0.259 4.654 4.340 -0.149 -0.145 0.266 109 L C 0.915 177.717 176.870 -0.114 0.000 1.059 109 L CA -1.399 53.366 54.840 -0.124 0.000 0.801 109 L CB 1.437 43.450 42.059 -0.076 0.000 1.223 109 L HN -0.484 7.676 8.230 -0.117 0.000 0.456 110 E N 1.307 121.434 120.200 -0.121 0.000 2.515 110 E HA -0.054 4.221 4.350 -0.126 0.000 0.315 110 E C -0.390 176.175 176.600 -0.058 0.000 1.523 110 E CA 0.519 56.852 56.400 -0.111 0.000 1.704 110 E CB -1.001 28.618 29.700 -0.135 0.000 1.395 110 E HN 0.415 8.603 8.360 -0.123 0.098 0.490 111 G N 0.055 108.839 108.800 -0.027 0.000 4.445 111 G HA2 0.020 3.981 3.960 0.002 0.000 0.228 111 G HA3 0.020 3.980 3.960 -0.000 0.000 0.228 111 G C -1.433 173.489 174.900 0.037 0.000 2.381 111 G CA 0.032 45.134 45.100 0.003 0.000 0.984 111 G HN -0.084 8.120 8.290 -0.024 0.072 0.427 112 E N -0.083 120.148 120.200 0.053 0.000 2.248 112 E HA 0.250 4.655 4.350 0.093 0.000 0.267 112 E C -0.493 176.177 176.600 0.117 0.000 0.877 112 E CA -1.588 54.871 56.400 0.099 0.000 0.759 112 E CB 2.469 32.253 29.700 0.139 0.000 1.182 112 E HN -0.406 7.976 8.360 0.037 0.000 0.418 113 E N 4.960 125.229 120.200 0.115 0.000 2.653 113 E HA -0.193 4.212 4.350 0.092 0.000 0.264 113 E C -1.719 174.981 176.600 0.166 0.000 0.949 113 E CA -0.421 56.048 56.400 0.115 0.000 0.953 113 E CB -0.252 29.504 29.700 0.093 0.000 0.925 113 E HN 0.173 8.594 8.360 0.100 0.000 0.475 114 P HA 0.088 4.861 4.420 0.247 -0.205 0.282 114 P C 0.142 177.564 177.300 0.203 0.000 1.262 114 P CA -0.711 62.510 63.100 0.201 0.000 0.773 114 P CB 0.528 32.330 31.700 0.170 0.000 0.879 115 I N 1.479 122.203 120.570 0.257 0.000 3.245 115 I HA -0.319 3.920 4.170 0.116 0.000 0.290 115 I C -0.407 175.804 176.117 0.157 0.000 1.269 115 I CA 1.174 62.578 61.300 0.173 0.000 1.383 115 I CB -0.155 37.925 38.000 0.134 0.000 1.337 115 I HN -0.095 8.321 8.210 0.342 0.000 0.599 116 D N 1.420 121.876 120.400 0.094 0.000 2.110 116 D HA -0.102 4.592 4.640 0.090 0.000 0.202 116 D C 0.378 176.757 176.300 0.133 0.000 0.975 116 D CA 1.032 55.084 54.000 0.088 0.000 0.839 116 D CB 0.309 41.134 40.800 0.041 0.000 0.996 116 D HN 0.005 8.401 8.370 0.044 0.000 0.464 117 I N 1.287 121.937 120.570 0.133 0.000 2.989 117 I HA -0.288 3.970 4.170 0.148 0.000 0.311 117 I C -0.649 175.715 176.117 0.413 0.000 1.221 117 I CA 1.166 62.589 61.300 0.204 0.000 1.449 117 I CB 0.154 38.231 38.000 0.129 0.000 1.325 117 I HN -0.339 7.915 8.210 0.073 0.000 0.557 118 D N 3.944 124.534 120.400 0.316 0.000 2.615 118 D HA 0.270 5.052 4.640 0.236 0.000 0.267 118 D C -1.974 174.320 176.300 -0.010 0.000 1.236 118 D CA -0.505 53.578 54.000 0.140 0.000 0.839 118 D CB 2.220 43.028 40.800 0.012 0.000 1.380 118 D HN -0.190 8.309 8.370 0.216 0.000 0.433 119 S N 0.211 115.727 115.700 -0.307 0.000 2.709 119 S HA 0.391 4.824 4.470 -0.063 0.000 0.302 119 S C 1.211 175.703 174.600 -0.180 0.000 1.127 119 S CA -0.945 57.132 58.200 -0.206 0.000 0.905 119 S CB 1.199 64.236 63.200 -0.271 0.000 1.151 119 S HN 0.213 8.194 8.310 -0.548 0.000 0.510 120 G N 1.284 110.018 108.800 -0.110 0.000 2.519 120 G HA2 0.066 3.983 3.960 -0.072 0.000 0.161 120 G HA3 0.066 3.991 3.960 -0.059 0.000 0.161 120 G C -1.878 172.954 174.900 -0.113 0.000 1.671 120 G CA -0.230 44.818 45.100 -0.086 0.000 1.028 120 G HN 0.136 8.381 8.290 -0.076 0.000 0.486 121 P HA 0.158 4.524 4.420 -0.089 0.000 0.280 121 P C -1.318 175.923 177.300 -0.099 0.000 1.244 121 P CA 0.361 63.412 63.100 -0.082 0.000 0.784 121 P CB 0.979 32.647 31.700 -0.053 0.000 0.913 122 S N 2.409 118.042 115.700 -0.112 0.000 3.624 122 S HA -0.035 4.377 4.470 -0.096 0.000 0.244 122 S C 0.726 175.277 174.600 -0.082 0.000 1.115 122 S CA 0.351 58.481 58.200 -0.116 0.000 0.820 122 S CB 1.055 64.140 63.200 -0.192 0.000 0.964 122 S HN 0.113 8.360 8.310 -0.106 0.000 0.508 123 S N 2.169 117.821 115.700 -0.079 0.000 2.380 123 S HA -0.135 4.305 4.470 -0.051 0.000 0.229 123 S C 1.276 175.851 174.600 -0.042 0.000 1.050 123 S CA 1.533 59.700 58.200 -0.054 0.000 1.100 123 S CB 0.243 63.415 63.200 -0.047 0.000 0.984 123 S HN 0.188 8.442 8.310 -0.094 0.000 0.434 124 G N 0.000 108.775 108.800 -0.041 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.942 3.960 -0.029 0.000 0.244 124 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 124 G HN 0.000 8.263 8.290 -0.046 0.000 0.925