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 1tbd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSKVEDPKDF PSELLSFLSH AVFSNRTLAC FAIYTTKEKA ALLYKKIMEK DATA SEQUENCE YSVTFISRHN SYNHNILFFL TPHRHRVSAI NNYAQKLCTF SFLICKGVNK DATA SEQUENCE EYLMYSALTR DPFSVIEESL PGGLKEHDFN PESS 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 S N -1.593 114.098 115.700 -0.015 0.000 1.593 2 S HA -0.110 4.352 4.470 -0.014 0.000 0.118 2 S C -0.942 173.650 174.600 -0.013 0.000 0.520 2 S CA 0.182 58.374 58.200 -0.013 0.000 1.569 2 S CB 0.110 63.305 63.200 -0.009 0.000 0.834 2 S HN 0.194 8.493 8.310 -0.018 0.000 0.260 3 K N 2.324 122.717 120.400 -0.012 0.000 2.118 3 K HA 0.129 4.445 4.320 -0.008 0.000 0.264 3 K C -0.881 175.706 176.600 -0.021 0.000 1.000 3 K CA -0.780 55.501 56.287 -0.011 0.000 0.929 3 K CB 0.526 33.024 32.500 -0.003 0.000 1.021 3 K HN -0.454 7.789 8.250 -0.012 0.000 0.463 4 V N 2.348 122.247 119.914 -0.024 0.000 2.628 4 V HA -0.207 3.884 4.120 -0.049 0.000 0.282 4 V C 0.051 176.112 176.094 -0.055 0.000 0.968 4 V CA 0.718 62.990 62.300 -0.047 0.000 1.171 4 V CB 0.026 31.810 31.823 -0.065 0.000 0.899 4 V HN 0.062 8.242 8.190 -0.015 0.000 0.462 5 E N 6.606 126.772 120.200 -0.057 0.000 2.614 5 E HA -0.219 4.099 4.350 -0.052 0.000 0.245 5 E C -0.742 175.804 176.600 -0.091 0.000 1.039 5 E CA 0.809 57.171 56.400 -0.062 0.000 0.948 5 E CB 0.344 30.010 29.700 -0.057 0.000 0.937 5 E HN -0.136 8.192 8.360 -0.053 0.000 0.498 6 D N 5.497 125.830 120.400 -0.111 0.000 2.493 6 D HA -0.005 4.497 4.640 -0.229 0.000 0.240 6 D C -1.780 174.376 176.300 -0.241 0.000 1.142 6 D CA -0.680 53.184 54.000 -0.228 0.000 0.872 6 D CB 0.985 41.637 40.800 -0.247 0.000 1.173 6 D HN -0.130 8.189 8.370 -0.084 0.000 0.467 7 P HA 0.103 4.506 4.420 -0.028 0.000 0.282 7 P C -1.368 175.851 177.300 -0.134 0.000 1.274 7 P CA -0.533 62.497 63.100 -0.117 0.000 0.770 7 P CB 0.908 32.679 31.700 0.118 0.000 0.867 8 K N 2.171 122.570 120.400 -0.002 0.000 2.426 8 K HA -0.012 4.323 4.320 0.025 0.000 0.193 8 K C -0.899 175.801 176.600 0.165 0.000 1.028 8 K CA 0.692 57.010 56.287 0.052 0.000 1.047 8 K CB 0.565 33.090 32.500 0.042 0.000 0.821 8 K HN 0.415 8.675 8.250 0.017 0.000 0.513 9 D N -4.618 115.934 120.400 0.253 0.000 2.970 9 D HA 0.055 4.996 4.640 0.502 0.000 0.344 9 D C -1.935 174.693 176.300 0.547 0.000 1.365 9 D CA -0.725 53.531 54.000 0.427 0.000 0.910 9 D CB 2.437 43.428 40.800 0.320 0.000 1.445 9 D HN -0.579 7.871 8.370 0.224 0.054 0.532 10 F N 0.175 120.282 119.950 0.261 0.000 2.440 10 F HA 0.103 4.594 4.527 -0.059 0.000 0.323 10 F C -1.374 174.477 175.800 0.084 0.000 1.192 10 F CA -1.654 56.406 58.000 0.100 0.000 1.252 10 F CB 0.079 39.116 39.000 0.062 0.000 1.214 10 F HN -0.130 8.731 8.300 0.934 0.000 0.578 11 P HA 0.245 4.716 4.420 0.085 0.000 0.279 11 P C 0.040 177.442 177.300 0.170 0.000 1.239 11 P CA -0.843 62.351 63.100 0.156 0.000 0.789 11 P CB 1.094 32.943 31.700 0.248 0.000 0.933 12 S N 2.687 118.438 115.700 0.084 0.000 2.420 12 S HA -0.405 4.095 4.470 0.050 0.000 0.237 12 S C 1.335 175.974 174.600 0.065 0.000 1.023 12 S CA 2.889 61.120 58.200 0.051 0.000 0.991 12 S CB -0.306 62.894 63.200 0.001 0.000 0.792 12 S HN 0.315 8.646 8.310 0.036 0.000 0.488 13 E N 0.800 121.085 120.200 0.142 0.000 2.051 13 E HA -0.190 4.220 4.350 0.100 0.000 0.192 13 E C 1.540 178.229 176.600 0.148 0.000 0.991 13 E CA 2.509 59.030 56.400 0.201 0.000 0.799 13 E CB -0.145 29.824 29.700 0.448 0.000 0.748 13 E HN 0.082 8.497 8.360 0.157 0.039 0.449 14 L N -2.449 118.906 121.223 0.220 0.000 2.592 14 L HA -0.043 4.476 4.340 0.299 0.000 0.227 14 L C 0.623 177.622 176.870 0.215 0.000 1.127 14 L CA 0.594 55.579 54.840 0.241 0.000 0.884 14 L CB 0.463 42.633 42.059 0.184 0.000 1.065 14 L HN -0.471 7.854 8.230 0.301 0.086 0.457 15 L N -2.763 118.531 121.223 0.119 0.000 2.627 15 L HA -0.157 4.364 4.340 0.302 0.000 0.233 15 L C 0.606 177.485 176.870 0.016 0.000 1.144 15 L CA 0.441 55.374 54.840 0.154 0.000 0.892 15 L CB -1.057 41.064 42.059 0.103 0.000 1.039 15 L HN -0.921 7.157 8.230 0.102 0.213 0.442 16 S N -0.038 115.492 115.700 -0.283 0.000 2.496 16 S HA -0.128 4.216 4.470 -0.210 0.000 0.224 16 S C -0.442 173.966 174.600 -0.321 0.000 0.996 16 S CA 1.953 59.896 58.200 -0.429 0.000 0.927 16 S CB 0.539 63.311 63.200 -0.713 0.000 0.774 16 S HN -0.289 7.671 8.310 -0.412 0.103 0.524 17 F N -2.499 117.476 119.950 0.040 0.000 3.065 17 F HA 0.345 4.873 4.527 0.003 0.000 0.383 17 F C -2.278 173.459 175.800 -0.105 0.000 1.259 17 F CA -2.537 55.456 58.000 -0.012 0.000 1.217 17 F CB -1.413 37.575 39.000 -0.020 0.000 2.042 17 F HN -0.790 7.496 8.300 0.051 0.044 0.641 18 L N -0.106 121.156 121.223 0.064 0.000 2.251 18 L HA 0.293 4.464 4.340 -0.283 0.000 0.244 18 L C -0.926 175.536 176.870 -0.680 0.000 1.095 18 L CA -1.250 53.343 54.840 -0.413 0.000 0.910 18 L CB 4.179 45.842 42.059 -0.660 0.000 1.516 18 L HN -0.375 7.951 8.230 0.161 0.000 0.429 19 S N -0.658 114.605 115.700 -0.728 0.000 2.412 19 S HA -0.056 4.245 4.470 -0.282 0.000 0.223 19 S C 0.015 174.375 174.600 -0.400 0.000 1.048 19 S CA 1.150 59.086 58.200 -0.440 0.000 0.954 19 S CB 0.876 63.910 63.200 -0.278 0.000 0.840 19 S HN 0.746 8.642 8.310 -0.689 0.000 0.503 20 H N -3.453 115.550 119.070 -0.111 0.000 2.880 20 H HA -0.254 4.248 4.556 -0.090 0.000 0.304 20 H C -1.865 173.416 175.328 -0.078 0.000 1.259 20 H CA 0.351 56.348 56.048 -0.085 0.000 1.153 20 H CB -2.075 27.651 29.762 -0.060 0.000 1.395 20 H HN 0.229 8.145 8.280 -0.606 0.000 0.420 21 A N -2.851 119.946 122.820 -0.039 0.000 2.594 21 A HA 0.160 4.428 4.320 -0.087 0.000 0.296 21 A C -1.541 175.984 177.584 -0.099 0.000 1.061 21 A CA -0.347 51.650 52.037 -0.067 0.000 0.689 21 A CB 1.599 20.581 19.000 -0.030 0.000 1.280 21 A HN -0.462 7.633 8.150 -0.092 0.000 0.406 22 V N -1.696 118.084 119.914 -0.223 0.000 3.359 22 V HA 0.225 4.335 4.120 -0.017 0.000 0.245 22 V C -0.914 175.236 176.094 0.094 0.000 1.247 22 V CA 0.810 62.991 62.300 -0.198 0.000 1.145 22 V CB 1.096 32.606 31.823 -0.521 0.000 0.906 22 V HN 0.338 8.326 8.190 -0.337 0.000 0.464 23 F N -0.396 119.587 119.950 0.056 0.000 2.848 23 F HA 0.443 5.006 4.527 0.061 0.000 0.321 23 F C 0.301 176.127 175.800 0.043 0.000 1.281 23 F CA -2.309 55.722 58.000 0.052 0.000 1.209 23 F CB -1.442 37.586 39.000 0.046 0.000 1.152 23 F HN -0.283 7.798 8.300 -0.366 0.000 0.521 24 S N 1.419 117.232 115.700 0.188 0.000 2.624 24 S HA 0.054 4.580 4.470 0.094 0.000 0.263 24 S C 0.576 175.238 174.600 0.104 0.000 1.287 24 S CA -0.198 58.066 58.200 0.107 0.000 0.990 24 S CB 0.883 64.115 63.200 0.054 0.000 0.950 24 S HN -0.425 7.932 8.310 0.179 0.060 0.561 25 N N 0.557 119.298 118.700 0.069 0.000 2.279 25 N HA 0.108 4.890 4.740 0.070 0.000 0.226 25 N C -1.236 174.298 175.510 0.040 0.000 1.126 25 N CA 0.122 53.207 53.050 0.058 0.000 0.846 25 N CB 0.079 38.594 38.487 0.046 0.000 1.050 25 N HN 0.182 8.595 8.380 0.055 0.000 0.502 26 R N -1.347 119.173 120.500 0.034 0.000 2.711 26 R HA 0.292 4.637 4.340 0.009 0.000 0.284 26 R C -1.032 175.276 176.300 0.012 0.000 0.968 26 R CA -0.903 55.202 56.100 0.009 0.000 0.924 26 R CB 2.803 33.093 30.300 -0.018 0.000 1.162 26 R HN -0.622 7.586 8.270 0.043 0.088 0.465 27 T N 0.129 114.681 114.554 -0.004 0.000 2.728 27 T HA 0.043 4.503 4.350 0.048 -0.082 0.296 27 T C -0.477 174.169 174.700 -0.089 0.000 0.940 27 T CA -0.637 61.460 62.100 -0.005 0.000 1.013 27 T CB 0.036 68.904 68.868 0.001 0.000 0.912 27 T HN 0.067 8.300 8.240 -0.012 0.000 0.484 28 L N 4.924 126.077 121.223 -0.117 0.000 2.344 28 L HA 0.255 4.415 4.340 -0.301 0.000 0.272 28 L C -0.333 176.276 176.870 -0.435 0.000 1.035 28 L CA -0.909 53.728 54.840 -0.339 0.000 0.807 28 L CB 2.532 44.265 42.059 -0.544 0.000 1.237 28 L HN 0.138 8.369 8.230 0.001 0.000 0.442 29 A N 0.134 122.655 122.820 -0.500 0.000 2.564 29 A HA 0.294 4.348 4.320 -0.443 0.000 0.279 29 A C -1.498 175.923 177.584 -0.272 0.000 1.232 29 A CA -0.426 51.392 52.037 -0.365 0.000 0.950 29 A CB 0.648 19.483 19.000 -0.276 0.000 1.138 29 A HN 0.366 8.243 8.150 -0.456 0.000 0.526 30 C N -2.591 116.220 119.300 -0.816 0.000 2.608 30 C HA 0.225 4.507 4.460 -0.298 0.000 0.325 30 C C -2.558 171.763 174.990 -1.115 0.000 1.147 30 C CA -1.554 57.087 59.018 -0.629 0.000 1.359 30 C CB 0.903 28.406 27.740 -0.396 0.000 1.912 30 C HN -0.481 6.952 8.230 -1.219 0.066 0.466 31 F N 4.968 124.572 119.950 -0.577 0.000 2.601 31 F HA 0.188 4.599 4.527 -0.194 0.000 0.309 31 F C -2.636 173.064 175.800 -0.167 0.000 1.089 31 F CA -1.539 56.209 58.000 -0.419 0.000 0.940 31 F CB 4.356 43.069 39.000 -0.477 0.000 1.273 31 F HN -0.130 7.896 8.300 -0.458 0.000 0.450 32 A N 0.741 123.742 122.820 0.301 0.000 2.310 32 A HA 0.544 5.171 4.320 0.512 0.000 0.304 32 A C -1.724 176.151 177.584 0.484 0.000 1.231 32 A CA -1.583 50.675 52.037 0.369 0.000 0.799 32 A CB 1.595 20.632 19.000 0.063 0.000 1.162 32 A HN 0.586 8.865 8.150 0.215 0.000 0.486 33 I N 5.193 126.054 120.570 0.486 0.000 2.474 33 I HA -0.075 4.335 4.170 0.399 0.000 0.287 33 I C -2.002 174.292 176.117 0.295 0.000 1.048 33 I CA 0.464 61.981 61.300 0.362 0.000 1.383 33 I CB 1.750 39.856 38.000 0.178 0.000 1.412 33 I HN 0.221 8.762 8.210 0.552 0.000 0.531 34 Y N 9.661 129.986 120.300 0.042 0.000 2.363 34 Y HA 0.621 5.218 4.550 -0.167 -0.147 0.325 34 Y C -2.154 173.686 175.900 -0.101 0.000 0.984 34 Y CA -2.342 55.638 58.100 -0.200 0.000 1.248 34 Y CB 1.760 39.689 38.460 -0.885 0.000 1.116 34 Y HN -0.087 8.268 8.280 0.299 0.105 0.470 35 T N 4.904 119.267 114.554 -0.318 0.000 2.693 35 T HA 0.292 3.800 4.350 -1.405 0.000 0.304 35 T C -1.101 173.310 174.700 -0.482 0.000 1.471 35 T CA -2.087 59.499 62.100 -0.856 0.000 0.993 35 T CB 2.194 70.550 68.868 -0.852 0.000 1.554 35 T HN 0.259 8.507 8.240 0.013 0.000 0.496 36 T N -0.786 113.302 114.554 -0.777 0.000 2.848 36 T HA -0.286 4.224 4.350 0.266 0.000 0.340 36 T C 1.544 176.264 174.700 0.033 0.000 1.091 36 T CA 1.097 63.125 62.100 -0.119 0.000 1.123 36 T CB 0.661 69.476 68.868 -0.088 0.000 1.042 36 T HN 0.479 7.751 8.240 -1.613 0.000 0.544 37 K N 3.046 123.539 120.400 0.156 0.000 2.026 37 K HA -0.403 3.983 4.320 0.111 0.000 0.208 37 K C 1.962 178.592 176.600 0.050 0.000 1.048 37 K CA 3.961 60.311 56.287 0.105 0.000 0.929 37 K CB -0.663 31.902 32.500 0.108 0.000 0.713 37 K HN 0.572 8.974 8.250 0.253 0.000 0.439 38 E N -0.106 120.121 120.200 0.045 0.000 2.130 38 E HA -0.323 4.028 4.350 0.001 0.000 0.196 38 E C 2.017 178.616 176.600 -0.002 0.000 0.998 38 E CA 3.087 59.495 56.400 0.013 0.000 0.806 38 E CB -0.500 29.210 29.700 0.018 0.000 0.738 38 E HN -0.056 8.346 8.360 0.071 0.000 0.459 39 K N -1.052 119.353 120.400 0.007 0.000 1.985 39 K HA -0.290 4.083 4.320 0.089 0.000 0.210 39 K C 2.104 178.701 176.600 -0.004 0.000 1.047 39 K CA 3.008 59.310 56.287 0.025 0.000 0.932 39 K CB -0.010 32.453 32.500 -0.062 0.000 0.716 39 K HN -0.816 7.334 8.250 -0.006 0.096 0.439 40 A N -1.968 120.848 122.820 -0.007 0.000 2.024 40 A HA -0.217 4.105 4.320 0.004 0.000 0.220 40 A C 2.104 179.736 177.584 0.081 0.000 1.164 40 A CA 2.686 54.745 52.037 0.037 0.000 0.643 40 A CB -0.926 18.125 19.000 0.086 0.000 0.806 40 A HN -0.454 7.684 8.150 -0.020 0.000 0.451 41 A N -2.635 120.211 122.820 0.044 0.000 1.969 41 A HA -0.318 4.021 4.320 0.031 0.000 0.218 41 A C 1.569 179.175 177.584 0.036 0.000 1.169 41 A CA 2.835 54.888 52.037 0.026 0.000 0.635 41 A CB -0.348 18.642 19.000 -0.018 0.000 0.810 41 A HN -0.122 7.901 8.150 0.024 0.141 0.445 42 L N -2.217 119.009 121.223 0.006 0.000 2.162 42 L HA -0.212 4.126 4.340 -0.003 0.000 0.205 42 L C 2.026 178.918 176.870 0.036 0.000 1.086 42 L CA 2.733 57.570 54.840 -0.004 0.000 0.778 42 L CB 0.281 42.297 42.059 -0.071 0.000 0.928 42 L HN -0.516 7.592 8.230 -0.008 0.118 0.446 43 L N -2.786 118.443 121.223 0.010 0.000 2.395 43 L HA -0.133 4.203 4.340 -0.007 0.000 0.218 43 L C 2.554 179.408 176.870 -0.026 0.000 1.130 43 L CA 2.052 56.856 54.840 -0.059 0.000 0.826 43 L CB -0.799 41.123 42.059 -0.228 0.000 0.941 43 L HN -0.177 8.053 8.230 -0.000 0.000 0.451 44 Y N 1.377 121.641 120.300 -0.060 0.000 2.092 44 Y HA -0.458 4.071 4.550 -0.036 0.000 0.282 44 Y C 1.551 177.449 175.900 -0.003 0.000 1.126 44 Y CA 3.723 61.806 58.100 -0.029 0.000 1.111 44 Y CB -0.058 38.394 38.460 -0.014 0.000 0.987 44 Y HN -0.071 8.170 8.280 0.173 0.143 0.489 45 K N -3.239 117.379 120.400 0.363 0.000 2.211 45 K HA -0.308 4.194 4.320 0.303 0.000 0.203 45 K C 2.270 178.943 176.600 0.122 0.000 1.050 45 K CA 2.698 59.126 56.287 0.235 0.000 0.945 45 K CB -0.142 32.442 32.500 0.140 0.000 0.732 45 K HN -0.542 7.894 8.250 0.310 0.000 0.451 46 K N -0.924 119.539 120.400 0.105 0.000 1.967 46 K HA -0.241 4.121 4.320 0.070 0.000 0.212 46 K C 2.493 179.159 176.600 0.111 0.000 1.044 46 K CA 3.129 59.478 56.287 0.104 0.000 0.942 46 K CB 0.020 32.628 32.500 0.179 0.000 0.726 46 K HN -0.686 7.609 8.250 0.112 0.022 0.440 47 I N -0.410 120.233 120.570 0.122 0.000 2.399 47 I HA -0.455 3.914 4.170 0.332 0.000 0.254 47 I C 1.829 178.014 176.117 0.113 0.000 1.146 47 I CA 3.094 64.487 61.300 0.155 0.000 1.412 47 I CB -0.633 37.294 38.000 -0.122 0.000 1.076 47 I HN -0.288 7.868 8.210 0.077 0.100 0.432 48 M N -0.511 119.113 119.600 0.041 0.000 2.192 48 M HA -0.544 3.943 4.480 0.012 0.000 0.256 48 M C 1.268 177.608 176.300 0.066 0.000 1.076 48 M CA 4.026 59.352 55.300 0.043 0.000 1.075 48 M CB -0.037 32.609 32.600 0.077 0.000 1.368 48 M HN -0.538 7.648 8.290 0.024 0.118 0.406 49 E N -6.252 113.979 120.200 0.052 0.000 2.601 49 E HA 0.062 4.428 4.350 0.027 0.000 0.219 49 E C 0.238 176.817 176.600 -0.035 0.000 0.964 49 E CA 0.074 56.483 56.400 0.016 0.000 1.050 49 E CB 0.663 30.362 29.700 -0.002 0.000 1.068 49 E HN -0.439 7.928 8.360 0.052 0.024 0.496 50 K N -1.216 119.173 120.400 -0.019 0.000 2.323 50 K HA -0.074 4.075 4.320 -0.286 0.000 0.197 50 K C 0.371 176.714 176.600 -0.428 0.000 1.043 50 K CA 1.738 57.898 56.287 -0.213 0.000 0.997 50 K CB 1.025 33.445 32.500 -0.134 0.000 0.807 50 K HN -0.600 7.536 8.250 0.065 0.153 0.497 51 Y N -2.748 117.607 120.300 0.092 0.000 2.779 51 Y HA 0.171 4.904 4.550 0.305 0.000 0.251 51 Y C -1.408 174.629 175.900 0.230 0.000 1.145 51 Y CA -1.366 56.868 58.100 0.224 0.000 1.201 51 Y CB 1.644 40.251 38.460 0.245 0.000 1.281 51 Y HN -0.471 7.952 8.280 0.240 0.000 0.563 52 S N -0.528 115.310 115.700 0.230 0.000 3.550 52 S HA -0.322 4.221 4.470 0.122 0.000 0.372 52 S C -0.044 174.683 174.600 0.210 0.000 0.966 52 S CA 1.191 59.498 58.200 0.178 0.000 1.229 52 S CB -1.264 62.034 63.200 0.164 0.000 0.917 52 S HN 0.210 8.606 8.310 0.143 0.000 0.496 53 V N -4.835 115.217 119.914 0.230 0.000 2.703 53 V HA -0.257 4.256 4.120 0.297 -0.215 0.300 53 V C 0.936 177.110 176.094 0.134 0.000 1.063 53 V CA 1.114 63.544 62.300 0.216 0.000 1.240 53 V CB -0.033 31.878 31.823 0.148 0.000 0.845 53 V HN -0.834 7.499 8.190 0.231 -0.004 0.476 54 T N 3.648 118.275 114.554 0.121 0.000 3.051 54 T HA -0.243 4.128 4.350 0.034 0.000 0.269 54 T C -0.981 173.785 174.700 0.111 0.000 1.127 54 T CA 1.612 63.747 62.100 0.058 0.000 1.107 54 T CB -0.013 68.861 68.868 0.010 0.000 0.898 54 T HN 0.355 8.621 8.240 0.141 0.059 0.517 55 F N -2.868 117.050 119.950 -0.053 0.000 2.871 55 F HA 0.100 4.607 4.527 -0.032 0.000 0.322 55 F C -3.119 172.694 175.800 0.022 0.000 1.029 55 F CA -1.326 56.642 58.000 -0.053 0.000 1.197 55 F CB 1.934 40.841 39.000 -0.156 0.000 1.478 55 F HN -0.857 7.438 8.300 0.116 0.075 0.709 56 I N 9.343 129.596 120.570 -0.528 0.000 2.420 56 I HA 0.608 4.667 4.170 -0.493 -0.184 0.282 56 I C -2.579 173.203 176.117 -0.559 0.000 1.019 56 I CA -1.666 59.250 61.300 -0.639 0.000 1.130 56 I CB 2.061 39.604 38.000 -0.761 0.000 1.262 56 I HN 0.278 8.357 8.210 -0.218 0.000 0.454 57 S N 8.845 124.298 115.700 -0.412 0.000 2.532 57 S HA 0.426 5.230 4.470 0.319 -0.142 0.299 57 S C -1.594 173.172 174.600 0.276 0.000 1.105 57 S CA -2.116 56.148 58.200 0.107 0.000 1.018 57 S CB 1.820 65.239 63.200 0.365 0.000 1.021 57 S HN 0.012 8.055 8.310 -0.444 0.000 0.483 58 R N 8.067 128.693 120.500 0.210 0.000 2.202 58 R HA 0.201 4.818 4.340 0.259 -0.122 0.334 58 R C -0.927 175.322 176.300 -0.085 0.000 1.036 58 R CA -0.707 55.483 56.100 0.149 0.000 0.878 58 R CB 0.867 31.237 30.300 0.117 0.000 1.067 58 R HN 0.093 8.496 8.270 0.222 0.000 0.457 59 H N 4.303 123.445 119.070 0.121 0.000 2.693 59 H HA 0.282 4.892 4.556 0.091 0.000 0.348 59 H C -1.439 173.936 175.328 0.078 0.000 1.222 59 H CA -0.758 55.340 56.048 0.084 0.000 1.270 59 H CB 4.247 34.033 29.762 0.040 0.000 1.798 59 H HN -0.119 8.364 8.280 0.339 0.000 0.592 60 N N -1.474 117.342 118.700 0.193 0.000 2.361 60 N HA 0.382 5.434 4.740 0.144 -0.226 0.302 60 N C -0.551 175.020 175.510 0.102 0.000 1.074 60 N CA -0.135 52.988 53.050 0.122 0.000 0.850 60 N CB 2.619 41.137 38.487 0.053 0.000 1.228 60 N HN -0.304 8.093 8.380 0.208 0.107 0.491 61 S N 4.980 120.714 115.700 0.057 0.000 3.026 61 S HA 0.238 4.656 4.470 -0.086 0.000 0.169 61 S C -0.167 174.012 174.600 -0.702 0.000 0.680 61 S CA 0.479 58.583 58.200 -0.161 0.000 0.826 61 S CB 1.120 64.422 63.200 0.171 0.000 0.779 61 S HN 0.314 8.694 8.310 0.116 0.000 0.664 62 Y N -3.746 116.571 120.300 0.027 0.000 2.820 62 Y HA 0.150 4.653 4.550 -0.079 0.000 0.261 62 Y C 0.377 176.235 175.900 -0.070 0.000 1.123 62 Y CA 0.842 58.911 58.100 -0.051 0.000 1.217 62 Y CB 1.586 40.005 38.460 -0.068 0.000 1.432 62 Y HN 0.032 8.431 8.280 0.198 0.000 0.461 63 N N -2.990 115.746 118.700 0.060 0.000 2.145 63 N HA 0.258 4.894 4.740 -0.175 0.000 0.219 63 N C -0.633 174.556 175.510 -0.536 0.000 1.266 63 N CA 0.493 53.372 53.050 -0.284 0.000 0.902 63 N CB 3.023 41.233 38.487 -0.461 0.000 1.078 63 N HN 0.163 8.665 8.380 0.203 0.000 0.513 64 H N -2.012 117.230 119.070 0.286 0.000 3.681 64 H HA 0.337 5.022 4.556 0.215 0.000 0.332 64 H C -2.321 173.183 175.328 0.293 0.000 1.668 64 H CA -0.518 55.709 56.048 0.298 0.000 1.170 64 H CB 3.088 33.073 29.762 0.372 0.000 1.645 64 H HN -0.795 7.619 8.280 0.223 0.000 0.703 65 N N -2.379 116.588 118.700 0.445 0.000 2.321 65 N HA 0.472 5.442 4.740 0.261 -0.072 0.290 65 N C -2.100 173.596 175.510 0.309 0.000 1.212 65 N CA -0.382 52.846 53.050 0.297 0.000 0.767 65 N CB 4.508 43.114 38.487 0.197 0.000 1.494 65 N HN 0.048 8.696 8.380 0.448 0.000 0.479 66 I N 0.637 121.328 120.570 0.201 0.000 2.337 66 I HA 0.283 4.717 4.170 0.168 -0.164 0.285 66 I C -0.414 175.797 176.117 0.156 0.000 1.041 66 I CA -1.530 59.833 61.300 0.104 0.000 1.199 66 I CB 0.497 38.406 38.000 -0.151 0.000 1.370 66 I HN 0.248 8.464 8.210 0.196 0.112 0.470 67 L N 9.131 130.466 121.223 0.187 0.000 2.454 67 L HA 0.216 4.840 4.340 0.268 -0.123 0.284 67 L C -1.963 175.116 176.870 0.348 0.000 1.139 67 L CA -0.353 54.628 54.840 0.235 0.000 0.911 67 L CB -0.119 42.031 42.059 0.151 0.000 1.262 67 L HN 0.198 8.532 8.230 0.174 0.000 0.453 68 F N 8.269 128.346 119.950 0.211 0.000 2.429 68 F HA 0.111 4.768 4.527 0.217 0.000 0.348 68 F C -1.052 174.820 175.800 0.120 0.000 1.109 68 F CA -1.442 56.651 58.000 0.156 0.000 1.232 68 F CB 1.811 40.862 39.000 0.086 0.000 1.157 68 F HN 0.341 8.900 8.300 0.431 0.000 0.564 69 F N 1.813 121.894 119.950 0.218 0.000 3.102 69 F HA 0.518 5.218 4.527 -0.153 -0.264 0.359 69 F C -2.583 173.291 175.800 0.122 0.000 1.243 69 F CA -1.253 56.752 58.000 0.009 0.000 1.215 69 F CB 1.097 40.076 39.000 -0.034 0.000 1.549 69 F HN 0.075 8.620 8.300 0.408 0.000 0.657 70 L N 3.725 124.914 121.223 -0.056 0.000 2.540 70 L HA 0.179 4.424 4.340 -0.159 0.000 0.215 70 L C -0.509 176.431 176.870 0.117 0.000 1.204 70 L CA -0.018 54.792 54.840 -0.050 0.000 0.841 70 L CB 1.587 43.653 42.059 0.012 0.000 1.420 70 L HN -0.072 8.165 8.230 0.013 0.000 0.519 71 T N -6.190 108.462 114.554 0.165 0.000 2.942 71 T HA 0.573 5.271 4.350 0.337 -0.146 0.327 71 T C -2.201 172.618 174.700 0.199 0.000 1.360 71 T CA -2.982 59.305 62.100 0.312 0.000 1.055 71 T CB 0.677 69.942 68.868 0.661 0.000 1.261 71 T HN -0.044 8.245 8.240 0.081 0.000 0.485 72 P HA 0.068 4.562 4.420 0.122 0.000 0.204 72 P C -0.627 176.798 177.300 0.208 0.000 1.215 72 P CA 0.957 64.183 63.100 0.210 0.000 0.908 72 P CB 0.096 31.949 31.700 0.256 0.000 0.738 73 H N -1.621 117.614 119.070 0.276 0.000 2.942 73 H HA -0.159 4.488 4.556 0.151 0.000 0.384 73 H C -0.383 175.060 175.328 0.191 0.000 1.438 73 H CA 0.102 56.309 56.048 0.264 0.000 1.453 73 H CB 0.141 30.082 29.762 0.298 0.000 1.451 73 H HN -0.210 8.526 8.280 0.759 0.000 0.604 74 R N -0.363 120.164 120.500 0.045 0.000 2.540 74 R HA -0.073 3.867 4.340 -0.666 0.000 0.287 74 R C -0.987 175.240 176.300 -0.121 0.000 0.980 74 R CA -0.368 55.553 56.100 -0.299 0.000 0.966 74 R CB 1.659 31.912 30.300 -0.078 0.000 1.106 74 R HN 0.299 8.718 8.270 0.248 0.000 0.480 75 H N 0.669 119.826 119.070 0.145 0.000 3.046 75 H HA 0.345 5.021 4.556 0.201 0.000 0.361 75 H C -2.208 173.269 175.328 0.249 0.000 1.235 75 H CA -1.792 54.384 56.048 0.213 0.000 1.146 75 H CB 3.503 33.393 29.762 0.214 0.000 1.859 75 H HN 0.090 8.010 8.280 -0.599 0.000 0.548 76 R N -0.177 120.509 120.500 0.310 0.000 2.410 76 R HA -0.002 4.460 4.340 0.204 0.000 0.288 76 R C 1.091 177.591 176.300 0.334 0.000 1.051 76 R CA -0.179 56.073 56.100 0.253 0.000 1.021 76 R CB 1.354 31.765 30.300 0.186 0.000 1.032 76 R HN 0.378 8.829 8.270 0.302 0.000 0.481 77 V N 3.514 123.636 119.914 0.347 0.000 2.828 77 V HA -0.458 4.019 4.120 0.596 0.000 0.260 77 V C 1.230 177.498 176.094 0.291 0.000 1.101 77 V CA 3.673 66.208 62.300 0.392 0.000 1.123 77 V CB -0.378 31.606 31.823 0.268 0.000 0.704 77 V HN 0.964 9.308 8.190 0.256 0.000 0.493 78 S N -1.278 114.593 115.700 0.285 0.000 2.371 78 S HA -0.281 4.475 4.470 0.402 -0.045 0.224 78 S C 1.210 175.930 174.600 0.201 0.000 1.029 78 S CA 3.114 61.490 58.200 0.293 0.000 0.978 78 S CB -0.121 63.218 63.200 0.231 0.000 0.833 78 S HN -0.167 8.243 8.310 0.267 0.060 0.466 79 A N 2.473 125.402 122.820 0.182 0.000 1.854 79 A HA -0.178 4.223 4.320 0.136 0.000 0.214 79 A C 2.095 179.764 177.584 0.140 0.000 1.192 79 A CA 2.746 54.879 52.037 0.159 0.000 0.611 79 A CB -0.585 18.528 19.000 0.188 0.000 0.832 79 A HN -0.354 7.824 8.150 0.204 0.094 0.442 80 I N -2.684 117.923 120.570 0.062 0.000 2.454 80 I HA -0.370 3.748 4.170 -0.086 0.000 0.254 80 I C 1.439 177.564 176.117 0.014 0.000 1.156 80 I CA 1.902 63.130 61.300 -0.119 0.000 1.433 80 I CB -1.498 36.125 38.000 -0.630 0.000 1.082 80 I HN -0.423 7.846 8.210 0.098 0.000 0.432 81 N N -0.422 118.340 118.700 0.102 0.000 2.309 81 N HA -0.331 4.465 4.740 0.094 0.000 0.182 81 N C 1.751 177.337 175.510 0.126 0.000 1.018 81 N CA 3.253 56.379 53.050 0.127 0.000 0.876 81 N CB 0.152 38.758 38.487 0.199 0.000 0.972 81 N HN -0.036 8.216 8.380 0.138 0.212 0.434 82 N N -0.731 118.057 118.700 0.147 0.000 2.309 82 N HA -0.237 4.578 4.740 0.124 0.000 0.182 82 N C 1.739 177.362 175.510 0.189 0.000 1.018 82 N CA 2.475 55.610 53.050 0.142 0.000 0.876 82 N CB -0.125 38.436 38.487 0.123 0.000 0.972 82 N HN -0.298 8.027 8.380 0.151 0.145 0.434 83 Y N 1.210 121.530 120.300 0.032 0.000 2.134 83 Y HA -0.243 4.327 4.550 0.033 0.000 0.283 83 Y C 0.819 176.715 175.900 -0.006 0.000 1.108 83 Y CA 1.801 59.914 58.100 0.022 0.000 1.096 83 Y CB -0.185 38.299 38.460 0.039 0.000 1.005 83 Y HN -0.943 7.358 8.280 0.249 0.128 0.487 84 A N -2.978 119.647 122.820 -0.325 0.000 1.986 84 A HA -0.418 3.498 4.320 -0.673 0.000 0.220 84 A C 2.669 180.159 177.584 -0.157 0.000 1.171 84 A CA 2.944 54.733 52.037 -0.412 0.000 0.640 84 A CB -1.012 17.816 19.000 -0.287 0.000 0.811 84 A HN -0.298 7.709 8.150 -0.239 0.000 0.451 85 Q N -2.379 117.396 119.800 -0.042 0.000 2.119 85 Q HA -0.249 4.057 4.340 -0.057 0.000 0.201 85 Q C 1.729 177.721 176.000 -0.014 0.000 0.972 85 Q CA 2.206 57.998 55.803 -0.018 0.000 0.847 85 Q CB -0.338 28.426 28.738 0.042 0.000 0.903 85 Q HN -0.168 7.985 8.270 -0.001 0.117 0.433 86 K N -2.450 117.985 120.400 0.058 0.000 2.360 86 K HA -0.248 4.103 4.320 0.053 0.000 0.201 86 K C 0.929 177.571 176.600 0.070 0.000 1.046 86 K CA 1.493 57.831 56.287 0.085 0.000 0.945 86 K CB -0.067 32.533 32.500 0.166 0.000 0.750 86 K HN -0.465 7.743 8.250 0.102 0.103 0.464 87 L N -1.268 119.970 121.223 0.025 0.000 2.923 87 L HA 0.085 4.604 4.340 0.297 0.000 0.231 87 L C -1.179 175.412 176.870 -0.466 0.000 1.300 87 L CA -0.083 54.793 54.840 0.060 0.000 1.184 87 L CB -0.920 41.243 42.059 0.173 0.000 1.511 87 L HN -0.589 7.441 8.230 -0.013 0.193 0.448 88 C N -0.380 118.586 119.300 -0.557 0.000 2.913 88 C HA 0.236 4.182 4.460 -0.857 0.000 0.246 88 C C -0.370 174.234 174.990 -0.643 0.000 1.857 88 C CA -1.756 56.866 59.018 -0.660 0.000 1.690 88 C CB 0.233 27.781 27.740 -0.320 0.000 3.235 88 C HN -0.567 7.403 8.230 -0.324 0.065 0.475 89 T N -1.811 112.202 114.554 -0.902 0.000 3.129 89 T HA 0.098 4.318 4.350 -0.217 0.000 0.267 89 T C -0.243 174.357 174.700 -0.167 0.000 1.018 89 T CA 0.852 62.757 62.100 -0.324 0.000 0.903 89 T CB -0.185 68.684 68.868 0.001 0.000 1.067 89 T HN 0.002 7.306 8.240 -1.561 0.000 0.549 90 F N -2.984 116.940 119.950 -0.044 0.000 2.880 90 F HA 0.385 4.900 4.527 -0.020 0.000 0.328 90 F C -1.220 174.551 175.800 -0.048 0.000 1.146 90 F CA -1.817 56.160 58.000 -0.038 0.000 1.135 90 F CB 0.950 39.925 39.000 -0.043 0.000 1.151 90 F HN -0.725 6.591 8.300 -1.522 0.070 0.523 91 S N -1.047 114.524 115.700 -0.214 0.000 2.636 91 S HA 0.003 4.474 4.470 0.002 0.000 0.268 91 S C -1.510 172.959 174.600 -0.218 0.000 1.021 91 S CA -0.527 57.604 58.200 -0.115 0.000 0.952 91 S CB 0.850 64.006 63.200 -0.073 0.000 1.216 91 S HN -0.810 7.253 8.310 -0.412 0.000 0.472 92 F N -0.275 119.542 119.950 -0.223 0.000 2.408 92 F HA 0.244 4.655 4.527 -0.193 0.000 0.303 92 F C -2.024 173.606 175.800 -0.282 0.000 1.268 92 F CA 0.024 57.883 58.000 -0.234 0.000 1.218 92 F CB 0.903 39.769 39.000 -0.224 0.000 1.283 92 F HN 0.305 8.762 8.300 0.262 0.000 0.545 93 L N -1.397 119.603 121.223 -0.371 0.000 2.549 93 L HA 0.164 3.989 4.340 -0.858 0.000 0.259 93 L C -2.115 174.697 176.870 -0.097 0.000 0.934 93 L CA 0.444 55.003 54.840 -0.469 0.000 0.865 93 L CB 3.468 45.326 42.059 -0.336 0.000 1.352 93 L HN -0.029 8.251 8.230 0.082 0.000 0.410 94 I N 2.658 123.186 120.570 -0.070 0.000 2.933 94 I HA 0.245 4.531 4.170 0.192 0.000 0.306 94 I C -1.499 174.810 176.117 0.320 0.000 1.516 94 I CA -0.844 60.569 61.300 0.188 0.000 0.819 94 I CB 1.536 39.709 38.000 0.288 0.000 2.085 94 I HN -0.189 7.882 8.210 -0.231 0.000 0.621 95 C N 4.576 123.997 119.300 0.202 0.000 2.435 95 C HA 0.023 4.698 4.460 0.358 0.000 0.375 95 C C -1.021 174.134 174.990 0.275 0.000 1.281 95 C CA -0.572 58.601 59.018 0.258 0.000 1.963 95 C CB -0.526 27.282 27.740 0.114 0.000 2.490 95 C HN -0.055 8.236 8.230 0.101 0.000 0.557 96 K N 6.862 127.438 120.400 0.293 0.000 2.469 96 K HA 0.352 4.745 4.320 0.122 0.000 0.268 96 K C -1.490 175.174 176.600 0.106 0.000 1.027 96 K CA -1.617 54.734 56.287 0.107 0.000 0.893 96 K CB 4.783 37.199 32.500 -0.141 0.000 1.460 96 K HN -0.169 8.318 8.250 0.395 0.000 0.449 97 G N -2.103 106.697 108.800 0.001 0.000 2.522 97 G HA2 0.621 4.545 3.960 -0.060 0.000 0.304 97 G HA3 0.621 4.468 3.960 -0.188 0.000 0.304 97 G C -2.069 172.669 174.900 -0.270 0.000 1.210 97 G CA -1.417 43.605 45.100 -0.130 0.000 0.960 97 G HN 0.267 8.530 8.290 -0.045 0.000 0.497 98 V N -1.416 118.286 119.914 -0.353 0.000 2.760 98 V HA 0.215 4.164 4.120 -0.284 0.000 0.309 98 V C -1.113 174.801 176.094 -0.300 0.000 1.077 98 V CA -1.775 60.358 62.300 -0.279 0.000 0.910 98 V CB 3.310 35.052 31.823 -0.135 0.000 1.008 98 V HN -0.315 7.558 8.190 -0.529 0.000 0.424 99 N N 3.477 122.030 118.700 -0.246 0.000 2.368 99 N HA -0.053 4.548 4.740 -0.232 0.000 0.178 99 N C 0.048 175.428 175.510 -0.216 0.000 1.021 99 N CA 1.357 54.280 53.050 -0.211 0.000 0.875 99 N CB 1.355 39.754 38.487 -0.147 0.000 1.020 99 N HN 0.229 8.473 8.380 -0.228 0.000 0.433 100 K N 1.539 121.810 120.400 -0.214 0.000 2.357 100 K HA 0.252 4.406 4.320 -0.278 0.000 0.251 100 K C -0.542 175.825 176.600 -0.387 0.000 1.069 100 K CA -1.122 55.007 56.287 -0.264 0.000 0.994 100 K CB -0.046 32.368 32.500 -0.143 0.000 1.411 100 K HN -0.204 7.934 8.250 -0.188 0.000 0.450 101 E N 5.628 125.523 120.200 -0.509 0.000 1.998 101 E HA -0.349 3.812 4.350 -0.314 0.000 0.196 101 E C 0.824 177.067 176.600 -0.595 0.000 1.003 101 E CA 3.355 59.415 56.400 -0.566 0.000 0.829 101 E CB -0.102 29.189 29.700 -0.682 0.000 0.777 101 E HN 0.241 8.284 8.360 -0.527 0.000 0.460 102 Y N -0.158 119.291 120.300 -1.419 0.000 2.038 102 Y HA -0.435 4.182 4.550 0.113 0.000 0.266 102 Y C 1.762 177.566 175.900 -0.159 0.000 1.220 102 Y CA 3.364 61.148 58.100 -0.526 0.000 1.107 102 Y CB -0.259 37.921 38.460 -0.467 0.000 0.932 102 Y HN -0.136 6.667 8.280 -2.461 0.000 0.500 103 L N -2.608 118.627 121.223 0.020 0.000 1.944 103 L HA -0.458 4.031 4.340 0.250 0.000 0.218 103 L C 2.340 178.963 176.870 -0.411 0.000 1.075 103 L CA 3.166 57.991 54.840 -0.024 0.000 0.767 103 L CB -0.959 41.095 42.059 -0.008 0.000 0.890 103 L HN -0.213 7.991 8.230 -0.044 0.000 0.434 104 M N -0.748 118.257 119.600 -0.993 0.000 2.352 104 M HA -0.629 2.848 4.480 -1.672 0.000 0.260 104 M C 1.636 177.839 176.300 -0.162 0.000 1.068 104 M CA 4.209 58.956 55.300 -0.922 0.000 1.082 104 M CB -0.151 32.196 32.600 -0.421 0.000 1.262 104 M HN -0.602 7.102 8.290 -0.978 0.000 0.444 105 Y N -1.747 118.617 120.300 0.106 0.000 2.181 105 Y HA -0.599 4.134 4.550 0.303 0.000 0.284 105 Y C 1.745 177.609 175.900 -0.058 0.000 1.179 105 Y CA 3.233 61.444 58.100 0.185 0.000 1.179 105 Y CB -0.413 38.140 38.460 0.155 0.000 0.973 105 Y HN -0.489 8.009 8.280 0.363 0.000 0.519 106 S N -0.293 115.424 115.700 0.028 0.000 2.344 106 S HA -0.486 3.981 4.470 -0.006 0.000 0.217 106 S C 1.877 176.472 174.600 -0.008 0.000 1.033 106 S CA 3.154 61.345 58.200 -0.014 0.000 1.017 106 S CB -0.114 63.099 63.200 0.022 0.000 0.941 106 S HN -0.204 8.011 8.310 0.024 0.109 0.430 107 A N 0.318 123.203 122.820 0.108 0.000 2.186 107 A HA -0.267 4.175 4.320 0.204 0.000 0.219 107 A C 1.313 178.939 177.584 0.071 0.000 1.159 107 A CA 2.380 54.536 52.037 0.198 0.000 0.680 107 A CB -0.544 18.724 19.000 0.447 0.000 0.787 107 A HN -0.392 7.851 8.150 0.156 0.000 0.467 108 L N -5.575 115.536 121.223 -0.188 0.000 2.249 108 L HA -0.117 3.916 4.340 -0.511 0.000 0.207 108 L C 1.815 178.578 176.870 -0.179 0.000 1.090 108 L CA 1.536 56.154 54.840 -0.371 0.000 0.802 108 L CB 0.357 42.029 42.059 -0.645 0.000 0.947 108 L HN -0.273 7.639 8.230 -0.207 0.193 0.453 109 T N -4.220 110.162 114.554 -0.287 0.000 3.023 109 T HA -0.144 4.160 4.350 -0.075 0.000 0.266 109 T C 0.548 175.253 174.700 0.008 0.000 1.093 109 T CA 1.664 63.670 62.100 -0.157 0.000 1.129 109 T CB 0.527 69.242 68.868 -0.254 0.000 0.899 109 T HN -0.385 7.520 8.240 -0.379 0.107 0.491 110 R N 1.904 122.435 120.500 0.051 0.000 2.308 110 R HA 0.055 4.430 4.340 0.059 0.000 0.305 110 R C -0.453 175.908 176.300 0.101 0.000 1.053 110 R CA -0.687 55.462 56.100 0.083 0.000 0.957 110 R CB 0.945 31.303 30.300 0.098 0.000 1.022 110 R HN -0.720 7.541 8.270 0.039 0.032 0.461 111 D N 6.313 126.734 120.400 0.036 0.000 2.461 111 D HA -0.166 4.491 4.640 -0.078 -0.064 0.231 111 D C -0.463 175.784 176.300 -0.089 0.000 1.208 111 D CA 0.493 54.467 54.000 -0.043 0.000 0.879 111 D CB -0.049 40.726 40.800 -0.041 0.000 1.220 111 D HN 0.290 8.679 8.370 0.032 0.000 0.480 112 P HA 0.031 4.320 4.420 -0.218 0.000 0.249 112 P C -1.365 175.609 177.300 -0.542 0.000 1.241 112 P CA -0.098 62.766 63.100 -0.393 0.000 0.781 112 P CB 0.314 31.758 31.700 -0.427 0.000 1.088 113 F N 0.975 120.820 119.950 -0.175 0.000 2.438 113 F HA 0.121 4.654 4.527 -0.275 -0.171 0.360 113 F C -0.368 175.377 175.800 -0.091 0.000 1.118 113 F CA 0.330 58.219 58.000 -0.184 0.000 1.164 113 F CB -0.925 37.983 39.000 -0.154 0.000 1.131 113 F HN -0.719 7.329 8.300 -0.253 0.101 0.527 114 S N 1.889 117.640 115.700 0.085 0.000 2.694 114 S HA 0.135 4.650 4.470 0.075 0.000 0.278 114 S C -1.326 173.384 174.600 0.183 0.000 1.152 114 S CA -0.662 57.590 58.200 0.087 0.000 1.010 114 S CB 1.784 65.001 63.200 0.028 0.000 1.104 114 S HN -0.432 7.896 8.310 0.029 0.000 0.547 115 V N -0.926 119.071 119.914 0.138 0.000 2.769 115 V HA 0.296 4.498 4.120 0.137 0.000 0.312 115 V C -0.810 175.262 176.094 -0.038 0.000 1.061 115 V CA -0.711 61.647 62.300 0.097 0.000 0.931 115 V CB 2.842 34.760 31.823 0.158 0.000 1.010 115 V HN 0.079 8.322 8.190 0.089 0.000 0.433 116 I N 4.064 124.536 120.570 -0.164 0.000 3.674 116 I HA 0.272 4.415 4.170 -0.045 0.000 0.248 116 I C -0.145 175.921 176.117 -0.086 0.000 1.134 116 I CA 0.824 62.069 61.300 -0.090 0.000 1.519 116 I CB 1.779 39.732 38.000 -0.078 0.000 1.598 116 I HN 0.279 8.250 8.210 -0.397 0.000 0.442 117 E N -2.311 117.821 120.200 -0.113 0.000 2.429 117 E HA 0.334 4.681 4.350 -0.004 0.000 0.276 117 E C -2.218 174.434 176.600 0.088 0.000 0.953 117 E CA -1.137 55.238 56.400 -0.042 0.000 0.787 117 E CB 4.306 33.913 29.700 -0.156 0.000 1.307 117 E HN -0.661 7.601 8.360 -0.164 0.000 0.458 118 E N -1.391 118.936 120.200 0.212 0.000 2.388 118 E HA 0.444 5.247 4.350 0.382 -0.224 0.280 118 E C -1.215 175.617 176.600 0.387 0.000 1.019 118 E CA -1.066 55.568 56.400 0.389 0.000 0.806 118 E CB 2.732 32.801 29.700 0.615 0.000 1.246 118 E HN 0.052 8.506 8.360 0.158 0.000 0.443 119 S N 1.305 117.240 115.700 0.391 0.000 2.470 119 S HA -0.127 4.508 4.470 0.274 0.000 0.225 119 S C 0.668 175.446 174.600 0.297 0.000 1.006 119 S CA 1.651 60.034 58.200 0.305 0.000 0.934 119 S CB 0.509 63.837 63.200 0.213 0.000 0.778 119 S HN 0.079 8.571 8.310 0.304 0.000 0.517 120 L N 1.117 122.601 121.223 0.435 0.000 2.453 120 L HA 0.137 4.588 4.340 0.185 0.000 0.261 120 L C -0.195 176.778 176.870 0.172 0.000 1.179 120 L CA -1.781 53.205 54.840 0.244 0.000 0.813 120 L CB 0.135 42.220 42.059 0.043 0.000 1.110 120 L HN -0.467 8.158 8.230 0.711 0.031 0.466 121 P HA 0.054 4.526 4.420 0.087 0.000 0.227 121 P C -0.561 176.763 177.300 0.040 0.000 1.161 121 P CA 0.731 63.874 63.100 0.072 0.000 0.788 121 P CB 0.327 32.056 31.700 0.049 0.000 0.822 122 G N -3.524 105.268 108.800 -0.013 0.000 4.973 122 G HA2 0.052 4.033 3.960 0.034 0.000 0.211 122 G HA3 0.052 3.968 3.960 -0.074 0.000 0.211 122 G C -0.780 174.022 174.900 -0.163 0.000 0.784 122 G CA -0.525 44.550 45.100 -0.042 0.000 0.657 122 G HN -0.639 7.597 8.290 -0.032 0.034 0.480 123 G N 0.345 109.034 108.800 -0.186 0.000 2.740 123 G HA2 -0.402 3.077 3.960 -0.802 0.000 0.250 123 G HA3 -0.402 3.075 3.960 -0.806 0.000 0.250 123 G C -1.124 173.059 174.900 -1.194 0.000 1.358 123 G CA -0.111 44.513 45.100 -0.794 0.000 0.897 123 G HN -0.484 8.066 8.290 0.012 -0.253 0.567 124 L N -0.349 119.826 121.223 -1.747 0.000 2.464 124 L HA -0.050 3.697 4.340 -0.988 0.000 0.224 124 L C 0.293 176.737 176.870 -0.711 0.000 1.219 124 L CA -0.047 54.066 54.840 -1.213 0.000 0.831 124 L CB 0.591 41.863 42.059 -1.311 0.000 1.284 124 L HN 0.106 6.855 8.230 -2.469 0.000 0.522 125 K N -3.371 116.654 120.400 -0.624 0.000 3.558 125 K HA -0.039 4.378 4.320 0.163 0.000 0.437 125 K C -0.736 175.835 176.600 -0.049 0.000 0.918 125 K CA -0.196 55.996 56.287 -0.159 0.000 0.758 125 K CB 1.316 33.613 32.500 -0.338 0.000 1.442 125 K HN -0.515 7.061 8.250 -1.125 0.000 0.542 126 E N -1.114 119.099 120.200 0.023 0.000 2.427 126 E HA -0.201 4.217 4.350 0.113 0.000 0.196 126 E C 0.052 176.692 176.600 0.067 0.000 1.028 126 E CA 2.491 58.925 56.400 0.057 0.000 0.864 126 E CB -0.282 29.430 29.700 0.021 0.000 0.813 126 E HN 0.441 8.782 8.360 -0.032 0.000 0.514 127 H N -6.401 112.566 119.070 -0.172 0.000 2.539 127 H HA 0.081 4.574 4.556 -0.105 0.000 0.269 127 H C -0.581 174.616 175.328 -0.219 0.000 0.980 127 H CA -0.681 55.273 56.048 -0.157 0.000 1.152 127 H CB -0.491 29.187 29.762 -0.139 0.000 1.407 127 H HN -0.109 8.229 8.280 0.189 0.055 0.564 128 D N -0.492 119.718 120.400 -0.318 0.000 2.602 128 D HA 0.024 4.348 4.640 -0.527 0.000 0.284 128 D C -0.257 175.825 176.300 -0.363 0.000 1.065 128 D CA 1.215 54.862 54.000 -0.589 0.000 0.923 128 D CB 2.567 42.835 40.800 -0.887 0.000 1.373 128 D HN -0.742 7.380 8.370 -0.117 0.177 0.492 129 F N -2.588 117.329 119.950 -0.055 0.000 2.075 129 F HA 0.025 4.499 4.527 -0.088 0.000 0.252 129 F C -0.339 175.429 175.800 -0.053 0.000 1.007 129 F CA -0.363 57.599 58.000 -0.062 0.000 1.170 129 F CB 0.795 39.772 39.000 -0.037 0.000 1.844 129 F HN -0.650 7.268 8.300 -0.637 0.000 0.548 130 N N -1.968 116.846 118.700 0.188 0.000 2.679 130 N HA 0.328 5.099 4.740 0.052 0.000 0.302 130 N C -1.741 173.793 175.510 0.041 0.000 1.941 130 N CA -1.133 51.958 53.050 0.068 0.000 0.875 130 N CB 0.944 39.447 38.487 0.027 0.000 1.278 130 N HN 0.204 8.717 8.380 0.221 0.000 0.490 131 P HA 0.185 4.598 4.420 -0.012 0.000 0.218 131 P C -1.266 176.033 177.300 -0.002 0.000 1.793 131 P CA -0.712 62.394 63.100 0.010 0.000 0.941 131 P CB -1.356 30.352 31.700 0.013 0.000 1.919 132 E N 2.787 122.985 120.200 -0.003 0.000 1.833 132 E HA -0.202 4.146 4.350 -0.003 0.000 0.258 132 E C -0.100 176.492 176.600 -0.013 0.000 1.257 132 E CA -0.146 56.250 56.400 -0.006 0.000 1.003 132 E CB -1.673 28.023 29.700 -0.006 0.000 1.068 132 E HN -0.376 7.911 8.360 -0.002 0.071 0.422 133 S N 3.717 119.408 115.700 -0.015 0.000 4.159 133 S HA -0.489 3.969 4.470 -0.021 0.000 0.538 133 S C -0.089 174.497 174.600 -0.023 0.000 1.759 133 S CA 2.396 60.584 58.200 -0.019 0.000 4.135 133 S CB -1.743 61.448 63.200 -0.014 0.000 0.922 133 S HN 0.469 8.756 8.310 -0.013 0.015 0.455 134 S N 0.000 115.688 115.700 -0.020 0.000 2.498 134 S HA 0.000 4.455 4.470 -0.026 0.000 0.327 134 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 134 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 134 S HN 0.000 8.300 8.310 -0.017 0.000 0.517