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 1iuj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFVTMNRIPV RPEYAEQFEE AFRQRARLVD RMPGFIRNLV LRPKNPGDPY DATA SEQUENCE VVMTLWESEE AFRAWTESPA FKEGHARSGT LPKEAFLGPN RLEAFEVVLD DATA SEQUENCE SEG 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.447 176.300 0.245 0.000 1.140 1 M CA 0.000 55.399 55.300 0.164 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 F N 5.186 125.224 119.950 0.147 0.000 2.495 2 F HA 0.852 5.389 4.527 0.017 0.000 0.327 2 F C -1.736 174.194 175.800 0.216 0.000 1.103 2 F CA -0.452 57.647 58.000 0.166 0.000 0.949 2 F CB 1.419 40.518 39.000 0.164 0.000 1.142 2 F HN 0.243 8.543 8.300 -0.000 0.000 0.457 3 V N 4.017 123.671 119.914 -0.434 0.000 2.656 3 V HA 0.517 4.647 4.120 0.016 0.000 0.307 3 V C -0.454 175.408 176.094 -0.387 0.000 1.051 3 V CA -0.652 61.512 62.300 -0.225 0.000 0.893 3 V CB 2.153 33.926 31.823 -0.084 0.000 0.999 3 V HN 0.895 9.085 8.190 -0.000 0.000 0.426 4 T N 2.263 116.744 114.554 -0.122 0.000 2.855 4 T HA 0.802 5.161 4.350 0.016 0.000 0.281 4 T C -0.625 174.153 174.700 0.130 0.000 1.007 4 T CA -0.728 61.348 62.100 -0.040 0.000 1.009 4 T CB 1.544 70.441 68.868 0.048 0.000 0.983 4 T HN 0.454 8.694 8.240 -0.000 0.000 0.455 5 M N 3.172 122.878 119.600 0.176 0.000 2.093 5 M HA 0.351 4.841 4.480 0.016 0.000 0.297 5 M C -0.378 176.030 176.300 0.179 0.000 0.938 5 M CA -0.452 54.957 55.300 0.182 0.000 0.920 5 M CB 1.679 34.408 32.600 0.214 0.000 1.517 5 M HN 0.747 9.037 8.290 -0.000 0.000 0.427 6 N N 3.205 122.022 118.700 0.195 0.000 2.457 6 N HA 0.323 5.073 4.740 0.016 0.000 0.250 6 N C -0.981 174.630 175.510 0.169 0.000 0.982 6 N CA -0.538 52.637 53.050 0.208 0.000 0.941 6 N CB 1.016 39.676 38.487 0.288 0.000 1.120 6 N HN 0.595 8.975 8.380 -0.000 0.000 0.505 7 R N 3.864 124.445 120.500 0.135 0.000 2.202 7 R HA 0.368 4.718 4.340 0.016 0.000 0.334 7 R C -0.517 175.844 176.300 0.101 0.000 1.036 7 R CA -0.075 56.090 56.100 0.108 0.000 0.878 7 R CB 0.891 31.242 30.300 0.085 0.000 1.067 7 R HN 0.486 8.756 8.270 -0.000 0.000 0.457 8 I N 5.373 126.003 120.570 0.100 0.000 2.411 8 I HA 0.242 4.422 4.170 0.016 0.000 0.284 8 I C -1.997 174.161 176.117 0.069 0.000 1.012 8 I CA -2.320 59.027 61.300 0.078 0.000 1.119 8 I CB 2.281 40.338 38.000 0.096 0.000 1.261 8 I HN 0.351 8.561 8.210 -0.000 0.000 0.448 9 P HA 0.078 4.498 4.420 -0.000 0.000 0.231 9 P C -0.242 177.151 177.300 0.154 0.000 1.811 9 P CA -0.009 63.160 63.100 0.115 0.000 1.051 9 P CB 0.656 32.417 31.700 0.102 0.000 1.951 10 V N 4.280 124.216 119.914 0.037 0.000 2.498 10 V HA 0.228 4.358 4.120 0.016 0.000 0.279 10 V C 0.690 176.738 176.094 -0.077 0.000 1.048 10 V CA -0.723 61.482 62.300 -0.157 0.000 0.967 10 V CB 0.465 31.996 31.823 -0.486 0.000 0.988 10 V HN 0.308 8.498 8.190 -0.000 0.000 0.473 11 R N 7.464 127.909 120.500 -0.092 0.000 2.679 11 R HA 0.182 4.532 4.340 0.016 0.000 0.268 11 R C -1.491 174.856 176.300 0.078 0.000 1.044 11 R CA -0.978 55.139 56.100 0.027 0.000 1.105 11 R CB 0.254 30.597 30.300 0.071 0.000 0.989 11 R HN 0.601 8.871 8.270 -0.000 0.000 0.447 12 P HA -0.152 4.268 4.420 -0.000 0.000 0.218 12 P C 0.270 177.592 177.300 0.036 0.000 1.148 12 P CA 1.300 64.441 63.100 0.069 0.000 0.822 12 P CB 0.281 32.007 31.700 0.043 0.000 0.784 13 E N -1.262 118.944 120.200 0.011 0.000 2.204 13 E HA -0.157 4.203 4.350 0.016 0.000 0.195 13 E C 1.080 177.499 176.600 -0.301 0.000 0.990 13 E CA 1.160 57.471 56.400 -0.149 0.000 0.821 13 E CB -0.725 28.844 29.700 -0.218 0.000 0.750 13 E HN 0.469 8.829 8.360 -0.000 0.000 0.477 14 Y N -1.326 118.933 120.300 -0.069 0.000 2.481 14 Y HA 0.417 4.976 4.550 0.014 0.000 0.247 14 Y C 1.736 177.610 175.900 -0.044 0.000 1.151 14 Y CA 0.042 58.092 58.100 -0.083 0.000 1.238 14 Y CB 0.124 38.472 38.460 -0.187 0.000 1.179 14 Y HN 0.019 8.299 8.280 -0.000 0.000 0.524 15 A N 0.625 123.500 122.820 0.091 0.000 1.883 15 A HA -0.287 4.043 4.320 0.016 0.000 0.217 15 A C 2.153 179.815 177.584 0.130 0.000 1.186 15 A CA 2.228 54.322 52.037 0.094 0.000 0.624 15 A CB -0.517 18.606 19.000 0.206 0.000 0.822 15 A HN 0.532 8.682 8.150 -0.000 0.000 0.444 16 E N -0.726 119.533 120.200 0.099 0.000 2.051 16 E HA -0.284 4.075 4.350 0.016 0.000 0.192 16 E C 2.235 178.882 176.600 0.078 0.000 0.991 16 E CA 1.428 57.878 56.400 0.083 0.000 0.799 16 E CB -0.221 29.505 29.700 0.043 0.000 0.748 16 E HN 0.754 9.114 8.360 -0.000 0.000 0.449 17 Q N -0.446 119.403 119.800 0.082 0.000 2.084 17 Q HA -0.190 4.160 4.340 0.016 0.000 0.202 17 Q C 2.072 178.132 176.000 0.101 0.000 0.978 17 Q CA 1.481 57.336 55.803 0.086 0.000 0.844 17 Q CB -0.216 28.590 28.738 0.113 0.000 0.898 17 Q HN 0.381 8.651 8.270 -0.000 0.000 0.426 18 F N 1.598 121.541 119.950 -0.013 0.000 2.095 18 F HA -0.198 4.336 4.527 0.012 0.000 0.298 18 F C 1.860 177.652 175.800 -0.014 0.000 1.104 18 F CA 1.912 59.889 58.000 -0.038 0.000 1.232 18 F CB -0.060 38.826 39.000 -0.190 0.000 0.987 18 F HN 0.107 8.407 8.300 -0.000 0.000 0.475 19 E N -0.154 120.063 120.200 0.028 0.000 2.077 19 E HA -0.256 4.104 4.350 0.016 0.000 0.193 19 E C 2.167 178.750 176.600 -0.028 0.000 0.989 19 E CA 1.472 57.869 56.400 -0.004 0.000 0.800 19 E CB -0.272 29.506 29.700 0.130 0.000 0.746 19 E HN 0.587 8.947 8.360 -0.000 0.000 0.452 20 E N 0.305 120.498 120.200 -0.011 0.000 2.047 20 E HA -0.168 4.191 4.350 0.016 0.000 0.191 20 E C 2.034 178.603 176.600 -0.053 0.000 0.987 20 E CA 0.885 57.277 56.400 -0.013 0.000 0.799 20 E CB -0.023 29.678 29.700 0.002 0.000 0.752 20 E HN 0.219 8.579 8.360 -0.000 0.000 0.449 21 A N 0.284 123.052 122.820 -0.087 0.000 1.902 21 A HA -0.182 4.148 4.320 0.016 0.000 0.217 21 A C 1.953 179.408 177.584 -0.216 0.000 1.181 21 A CA 1.092 53.048 52.037 -0.135 0.000 0.623 21 A CB -0.766 18.164 19.000 -0.117 0.000 0.818 21 A HN 0.431 8.581 8.150 -0.000 0.000 0.443 22 F N -0.033 119.681 119.950 -0.395 0.000 2.502 22 F HA -0.007 4.526 4.527 0.010 0.000 0.298 22 F C 2.278 177.961 175.800 -0.196 0.000 1.111 22 F CA 1.094 58.871 58.000 -0.372 0.000 1.445 22 F CB -0.013 38.636 39.000 -0.585 0.000 1.081 22 F HN 0.201 8.501 8.300 -0.000 0.000 0.558 23 R N 0.203 120.731 120.500 0.048 0.000 2.105 23 R HA -0.222 4.127 4.340 0.016 0.000 0.239 23 R C 2.065 178.332 176.300 -0.054 0.000 1.135 23 R CA 1.956 58.080 56.100 0.041 0.000 0.967 23 R CB -0.234 30.077 30.300 0.019 0.000 0.861 23 R HN 0.322 8.592 8.270 -0.000 0.000 0.442 24 Q N -0.351 119.374 119.800 -0.126 0.000 2.119 24 Q HA -0.099 4.251 4.340 0.016 0.000 0.201 24 Q C 2.146 178.007 176.000 -0.231 0.000 0.972 24 Q CA 1.644 57.356 55.803 -0.152 0.000 0.847 24 Q CB 0.084 28.739 28.738 -0.139 0.000 0.903 24 Q HN 0.302 8.572 8.270 -0.000 0.000 0.433 25 R N -0.362 119.873 120.500 -0.440 0.000 2.092 25 R HA -0.065 4.285 4.340 0.016 0.000 0.231 25 R C 2.189 178.274 176.300 -0.358 0.000 1.119 25 R CA 1.084 56.848 56.100 -0.559 0.000 0.970 25 R CB -0.281 29.269 30.300 -1.249 0.000 0.864 25 R HN 0.205 8.475 8.270 -0.000 0.000 0.440 26 A N 1.062 123.739 122.820 -0.238 0.000 1.969 26 A HA -0.157 4.173 4.320 0.016 0.000 0.218 26 A C 2.035 179.527 177.584 -0.153 0.000 1.169 26 A CA 1.091 53.088 52.037 -0.066 0.000 0.635 26 A CB -0.290 18.781 19.000 0.118 0.000 0.810 26 A HN 0.206 8.356 8.150 -0.000 0.000 0.445 27 R N -0.711 119.715 120.500 -0.122 0.000 2.081 27 R HA -0.025 4.324 4.340 0.016 0.000 0.235 27 R C 1.857 178.084 176.300 -0.121 0.000 1.131 27 R CA 1.476 57.513 56.100 -0.106 0.000 0.960 27 R CB -0.417 29.839 30.300 -0.073 0.000 0.856 27 R HN 0.499 8.769 8.270 -0.000 0.000 0.436 28 L N -0.256 120.903 121.223 -0.108 0.000 2.291 28 L HA -0.060 4.290 4.340 0.016 0.000 0.214 28 L C 2.130 178.969 176.870 -0.051 0.000 1.120 28 L CA 0.389 55.205 54.840 -0.041 0.000 0.799 28 L CB -0.011 42.059 42.059 0.018 0.000 0.925 28 L HN 0.066 8.296 8.230 -0.000 0.000 0.446 29 V N -0.760 119.018 119.914 -0.227 0.000 3.406 29 V HA -0.128 4.002 4.120 0.016 0.000 0.263 29 V C 1.660 177.241 176.094 -0.856 0.000 1.172 29 V CA 1.012 62.995 62.300 -0.528 0.000 1.140 29 V CB -0.138 31.179 31.823 -0.842 0.000 0.784 29 V HN 0.364 8.554 8.190 -0.000 0.000 0.467 30 D N 0.634 120.661 120.400 -0.621 0.000 2.149 30 D HA -0.172 4.478 4.640 0.016 0.000 0.198 30 D C 2.215 178.408 176.300 -0.177 0.000 0.990 30 D CA 1.322 55.037 54.000 -0.475 0.000 0.839 30 D CB -0.121 40.562 40.800 -0.195 0.000 0.948 30 D HN 0.354 8.724 8.370 -0.000 0.000 0.460 31 R N -0.719 119.723 120.500 -0.098 0.000 2.310 31 R HA 0.116 4.465 4.340 0.016 0.000 0.202 31 R C 0.197 176.537 176.300 0.066 0.000 0.933 31 R CA -0.138 55.969 56.100 0.011 0.000 1.054 31 R CB 0.211 30.524 30.300 0.021 0.000 0.985 31 R HN 0.047 8.317 8.270 -0.000 0.000 0.489 32 M N 1.813 121.442 119.600 0.048 0.000 2.246 32 M HA 0.117 4.607 4.480 0.016 0.000 0.350 32 M C -2.116 174.352 176.300 0.281 0.000 1.406 32 M CA -2.859 52.555 55.300 0.190 0.000 1.089 32 M CB 0.075 32.813 32.600 0.230 0.000 1.782 32 M HN -0.275 8.015 8.290 -0.000 0.000 0.457 33 P HA 0.074 4.494 4.420 -0.000 0.000 0.260 33 P C 0.905 178.412 177.300 0.345 0.000 1.172 33 P CA 1.079 64.321 63.100 0.236 0.000 0.760 33 P CB 0.345 32.151 31.700 0.178 0.000 0.773 34 G N 2.657 111.632 108.800 0.292 0.000 2.179 34 G HA2 -0.307 3.662 3.960 0.016 0.000 0.260 34 G HA3 -0.307 3.662 3.960 0.016 0.000 0.260 34 G C 0.111 175.262 174.900 0.419 0.000 0.977 34 G CA -0.253 45.052 45.100 0.341 0.000 0.641 34 G HN 0.566 8.856 8.290 -0.000 0.000 0.533 35 F N 1.449 121.501 119.950 0.169 0.000 2.538 35 F HA 0.589 5.119 4.527 0.005 0.000 0.371 35 F C 1.284 176.951 175.800 -0.221 0.000 1.087 35 F CA 0.109 57.912 58.000 -0.329 0.000 1.250 35 F CB 0.336 39.065 39.000 -0.451 0.000 1.110 35 F HN 0.010 8.310 8.300 -0.000 0.000 0.570 36 I N 3.416 123.292 120.570 -1.157 0.000 3.132 36 I HA 0.241 4.420 4.170 0.016 0.000 0.255 36 I C 0.284 175.667 176.117 -1.222 0.000 1.118 36 I CA -0.169 60.615 61.300 -0.861 0.000 1.463 36 I CB 0.211 37.950 38.000 -0.435 0.000 1.356 36 I HN 0.515 8.725 8.210 -0.000 0.000 0.463 37 R N 0.854 120.486 120.500 -1.447 0.000 2.634 37 R HA 0.293 4.642 4.340 0.016 0.000 0.263 37 R C -1.726 174.310 176.300 -0.441 0.000 1.060 37 R CA -0.506 55.128 56.100 -0.777 0.000 0.898 37 R CB 1.788 31.864 30.300 -0.374 0.000 1.253 37 R HN 0.054 8.324 8.270 -0.000 0.000 0.461 38 N N 4.169 122.881 118.700 0.021 0.000 2.258 38 N HA 0.450 5.199 4.740 0.016 0.000 0.299 38 N C -1.745 173.801 175.510 0.060 0.000 1.047 38 N CA -0.390 52.735 53.050 0.125 0.000 0.814 38 N CB 1.512 40.179 38.487 0.299 0.000 1.413 38 N HN 0.318 8.698 8.380 -0.000 0.000 0.478 39 L N 2.239 123.471 121.223 0.015 0.000 2.408 39 L HA 0.507 4.856 4.340 0.016 0.000 0.268 39 L C -0.522 176.324 176.870 -0.040 0.000 0.986 39 L CA -0.847 53.989 54.840 -0.007 0.000 0.820 39 L CB 2.038 44.081 42.059 -0.025 0.000 1.303 39 L HN 0.198 8.428 8.230 -0.000 0.000 0.411 40 V N 4.013 123.904 119.914 -0.038 0.000 2.398 40 V HA 0.502 4.631 4.120 0.016 0.000 0.286 40 V C -0.230 175.893 176.094 0.048 0.000 1.026 40 V CA -0.501 61.773 62.300 -0.044 0.000 0.868 40 V CB 1.603 33.376 31.823 -0.083 0.000 0.982 40 V HN 0.485 8.675 8.190 -0.000 0.000 0.443 41 L N 5.365 126.624 121.223 0.059 0.000 2.319 41 L HA 0.595 4.944 4.340 0.016 0.000 0.281 41 L C 0.150 176.915 176.870 -0.176 0.000 1.005 41 L CA -0.456 54.367 54.840 -0.028 0.000 0.828 41 L CB 1.623 43.654 42.059 -0.047 0.000 1.227 41 L HN 0.594 8.824 8.230 -0.000 0.000 0.415 42 R N 5.272 125.594 120.500 -0.296 0.000 2.308 42 R HA 0.409 4.758 4.340 0.016 0.000 0.305 42 R C -2.222 173.798 176.300 -0.467 0.000 1.053 42 R CA -1.290 54.370 56.100 -0.734 0.000 0.957 42 R CB 1.044 31.099 30.300 -0.408 0.000 1.022 42 R HN 0.325 8.595 8.270 -0.000 0.000 0.461 43 P HA 0.044 4.464 4.420 -0.000 0.000 0.271 43 P C -0.513 176.679 177.300 -0.180 0.000 1.218 43 P CA -0.244 62.700 63.100 -0.259 0.000 0.780 43 P CB 1.166 32.736 31.700 -0.216 0.000 0.901 44 K N 2.221 122.550 120.400 -0.117 0.000 2.057 44 K HA -0.163 4.167 4.320 0.016 0.000 0.207 44 K C 0.838 177.398 176.600 -0.067 0.000 1.049 44 K CA 1.211 57.449 56.287 -0.082 0.000 0.931 44 K CB -0.219 32.244 32.500 -0.060 0.000 0.714 44 K HN 0.490 8.740 8.250 -0.000 0.000 0.440 45 N N -0.017 118.645 118.700 -0.063 0.000 2.425 45 N HA 0.150 4.900 4.740 0.016 0.000 0.268 45 N C -2.159 173.323 175.510 -0.047 0.000 0.991 45 N CA -2.289 50.734 53.050 -0.044 0.000 0.931 45 N CB 1.671 40.139 38.487 -0.031 0.000 1.130 45 N HN -0.128 8.252 8.380 -0.000 0.000 0.493 46 P HA -0.017 4.403 4.420 -0.000 0.000 0.228 46 P C 0.909 178.210 177.300 0.001 0.000 1.151 46 P CA 0.753 63.844 63.100 -0.014 0.000 0.770 46 P CB 0.085 31.787 31.700 0.004 0.000 0.786 47 G N -0.696 108.102 108.800 -0.003 0.000 2.650 47 G HA2 -0.048 3.921 3.960 0.016 0.000 0.214 47 G HA3 -0.048 3.921 3.960 0.016 0.000 0.214 47 G C 0.381 175.284 174.900 0.005 0.000 1.136 47 G CA 0.090 45.193 45.100 0.005 0.000 0.789 47 G HN 0.228 8.518 8.290 -0.000 0.000 0.536 48 D N 0.551 120.945 120.400 -0.010 0.000 2.277 48 D HA 0.336 4.985 4.640 0.016 0.000 0.250 48 D C -2.251 174.044 176.300 -0.008 0.000 1.032 48 D CA -1.380 52.613 54.000 -0.012 0.000 0.947 48 D CB 1.780 42.562 40.800 -0.030 0.000 1.159 48 D HN 0.006 8.376 8.370 -0.000 0.000 0.460 49 P HA 0.107 4.527 4.420 -0.000 0.000 0.278 49 P C -0.479 176.831 177.300 0.017 0.000 1.238 49 P CA -0.249 62.875 63.100 0.039 0.000 0.794 49 P CB 0.463 32.194 31.700 0.051 0.000 0.955 50 Y N 0.506 120.740 120.300 -0.110 0.000 2.550 50 Y HA 0.096 4.650 4.550 0.006 0.000 0.343 50 Y C 0.951 176.829 175.900 -0.037 0.000 1.245 50 Y CA 0.699 58.740 58.100 -0.099 0.000 1.462 50 Y CB 0.388 38.710 38.460 -0.231 0.000 1.340 50 Y HN 0.051 8.331 8.280 -0.000 0.000 0.604 51 V N 3.837 123.818 119.914 0.112 0.000 2.487 51 V HA 0.304 4.433 4.120 0.016 0.000 0.298 51 V C -0.828 175.313 176.094 0.078 0.000 1.028 51 V CA -1.011 61.343 62.300 0.090 0.000 0.860 51 V CB 1.620 33.466 31.823 0.037 0.000 0.991 51 V HN 0.434 8.624 8.190 -0.000 0.000 0.427 52 V N 6.336 126.294 119.914 0.073 0.000 2.364 52 V HA 0.444 4.574 4.120 0.016 0.000 0.272 52 V C 0.019 176.153 176.094 0.066 0.000 1.036 52 V CA -0.208 62.074 62.300 -0.029 0.000 0.880 52 V CB 1.318 33.072 31.823 -0.115 0.000 0.991 52 V HN 0.896 9.086 8.190 -0.000 0.000 0.460 53 M N 5.052 124.671 119.600 0.031 0.000 2.227 53 M HA 0.563 5.053 4.480 0.016 0.000 0.335 53 M C -0.747 175.579 176.300 0.043 0.000 1.053 53 M CA 0.088 55.413 55.300 0.041 0.000 0.973 53 M CB 1.546 34.137 32.600 -0.014 0.000 1.623 53 M HN 0.653 8.943 8.290 -0.000 0.000 0.434 54 T N 5.355 119.954 114.554 0.075 0.000 2.881 54 T HA 0.579 4.939 4.350 0.016 0.000 0.290 54 T C -1.127 173.510 174.700 -0.106 0.000 1.000 54 T CA -0.568 61.532 62.100 0.001 0.000 0.978 54 T CB 1.391 70.367 68.868 0.179 0.000 0.997 54 T HN 0.460 8.700 8.240 -0.000 0.000 0.443 55 L N 3.057 124.080 121.223 -0.334 0.000 2.282 55 L HA 0.638 4.988 4.340 0.016 0.000 0.288 55 L C -0.964 175.655 176.870 -0.419 0.000 1.033 55 L CA -0.296 54.386 54.840 -0.264 0.000 0.807 55 L CB 0.792 42.691 42.059 -0.266 0.000 1.209 55 L HN 0.674 8.904 8.230 -0.000 0.000 0.423 56 W N 1.184 122.534 121.300 0.083 0.000 2.864 56 W HA 0.394 5.070 4.660 0.027 0.000 0.343 56 W C 1.155 177.757 176.519 0.139 0.000 1.109 56 W CA -0.624 56.817 57.345 0.160 0.000 1.192 56 W CB 1.609 31.304 29.460 0.392 0.000 1.426 56 W HN 0.567 8.747 8.180 -0.000 0.000 0.529 57 E N 1.134 121.557 120.200 0.373 0.000 2.153 57 E HA -0.108 4.252 4.350 0.016 0.000 0.194 57 E C 0.456 177.196 176.600 0.233 0.000 0.988 57 E CA 1.546 58.086 56.400 0.233 0.000 0.811 57 E CB 0.229 30.040 29.700 0.184 0.000 0.746 57 E HN 0.292 8.652 8.360 -0.000 0.000 0.466 58 S N -2.422 113.441 115.700 0.272 0.000 2.587 58 S HA 0.172 4.652 4.470 0.016 0.000 0.269 58 S C 0.521 175.071 174.600 -0.084 0.000 1.154 58 S CA -0.434 57.840 58.200 0.125 0.000 0.824 58 S CB 1.051 64.278 63.200 0.046 0.000 1.118 58 S HN 0.117 8.427 8.310 -0.000 0.000 0.462 59 E N 0.485 120.400 120.200 -0.475 0.000 2.118 59 E HA -0.235 4.125 4.350 0.016 0.000 0.195 59 E C 1.556 177.877 176.600 -0.465 0.000 0.992 59 E CA 1.781 57.514 56.400 -1.111 0.000 0.804 59 E CB -0.173 28.921 29.700 -1.011 0.000 0.741 59 E HN 0.683 9.043 8.360 -0.000 0.000 0.458 60 E N 0.512 120.564 120.200 -0.247 0.000 2.085 60 E HA -0.180 4.180 4.350 0.016 0.000 0.194 60 E C 1.742 178.253 176.600 -0.148 0.000 0.994 60 E CA 1.581 57.887 56.400 -0.156 0.000 0.801 60 E CB -0.397 29.249 29.700 -0.090 0.000 0.743 60 E HN 0.358 8.718 8.360 -0.000 0.000 0.453 61 A N 0.032 122.796 122.820 -0.094 0.000 1.908 61 A HA -0.164 4.166 4.320 0.016 0.000 0.218 61 A C 2.265 179.604 177.584 -0.409 0.000 1.181 61 A CA 1.538 53.537 52.037 -0.063 0.000 0.627 61 A CB -1.104 18.021 19.000 0.209 0.000 0.818 61 A HN 0.509 8.659 8.150 -0.000 0.000 0.445 62 F N 0.853 120.309 119.950 -0.824 0.000 2.095 62 F HA -0.262 4.273 4.527 0.014 0.000 0.298 62 F C 2.359 177.903 175.800 -0.426 0.000 1.104 62 F CA 2.213 59.611 58.000 -1.003 0.000 1.232 62 F CB -0.178 38.414 39.000 -0.681 0.000 0.987 62 F HN 0.142 8.442 8.300 -0.000 0.000 0.475 63 R N 0.557 120.771 120.500 -0.478 0.000 2.081 63 R HA -0.116 4.234 4.340 0.016 0.000 0.235 63 R C 2.525 178.566 176.300 -0.432 0.000 1.131 63 R CA 1.380 57.183 56.100 -0.495 0.000 0.960 63 R CB -1.022 29.122 30.300 -0.261 0.000 0.856 63 R HN 0.418 8.688 8.270 -0.000 0.000 0.436 64 A N 0.421 123.072 122.820 -0.282 0.000 1.902 64 A HA -0.207 4.123 4.320 0.016 0.000 0.217 64 A C 1.898 179.389 177.584 -0.156 0.000 1.181 64 A CA 1.295 53.226 52.037 -0.177 0.000 0.623 64 A CB -0.868 18.089 19.000 -0.073 0.000 0.818 64 A HN 0.589 8.739 8.150 -0.000 0.000 0.443 65 W N 1.855 122.935 121.300 -0.368 0.000 2.335 65 W HA -0.234 4.438 4.660 0.021 0.000 0.311 65 W C 2.583 178.884 176.519 -0.364 0.000 1.213 65 W CA 2.993 60.193 57.345 -0.242 0.000 1.274 65 W CB -0.884 28.441 29.460 -0.227 0.000 1.148 65 W HN 0.442 8.622 8.180 -0.000 0.000 0.498 66 T N -1.765 112.203 114.554 -0.978 0.000 2.897 66 T HA -0.213 4.146 4.350 0.016 0.000 0.271 66 T C 1.282 175.252 174.700 -1.216 0.000 1.084 66 T CA 1.754 62.870 62.100 -1.640 0.000 1.123 66 T CB -0.468 67.590 68.868 -1.349 0.000 0.865 66 T HN 0.371 8.611 8.240 -0.000 0.000 0.496 67 E N 1.513 121.302 120.200 -0.686 0.000 2.463 67 E HA 0.151 4.511 4.350 0.016 0.000 0.193 67 E C 0.579 177.000 176.600 -0.297 0.000 1.041 67 E CA -0.184 55.953 56.400 -0.439 0.000 0.879 67 E CB 0.355 29.871 29.700 -0.306 0.000 0.997 67 E HN 0.693 9.053 8.360 -0.000 0.000 0.478 68 S N 0.554 116.077 115.700 -0.295 0.000 2.616 68 S HA 0.221 4.701 4.470 0.016 0.000 0.277 68 S C -1.595 172.974 174.600 -0.052 0.000 1.234 68 S CA -1.397 56.740 58.200 -0.106 0.000 1.028 68 S CB 1.466 64.679 63.200 0.022 0.000 0.988 68 S HN -0.193 8.117 8.310 -0.000 0.000 0.522 69 P HA -0.060 4.360 4.420 -0.000 0.000 0.218 69 P C 1.500 178.834 177.300 0.057 0.000 1.149 69 P CA 1.591 64.701 63.100 0.016 0.000 0.817 69 P CB -0.334 31.375 31.700 0.014 0.000 0.785 70 A N -0.142 122.743 122.820 0.108 0.000 1.908 70 A HA -0.200 4.130 4.320 0.016 0.000 0.218 70 A C 2.190 179.894 177.584 0.200 0.000 1.181 70 A CA 1.546 53.687 52.037 0.172 0.000 0.627 70 A CB -1.858 17.308 19.000 0.277 0.000 0.818 70 A HN 0.217 8.367 8.150 -0.000 0.000 0.445 71 F N 0.379 120.281 119.950 -0.080 0.000 2.146 71 F HA -0.130 4.408 4.527 0.018 0.000 0.298 71 F C 2.211 177.936 175.800 -0.124 0.000 1.096 71 F CA 2.151 59.970 58.000 -0.301 0.000 1.275 71 F CB -0.074 38.308 39.000 -1.029 0.000 1.008 71 F HN 0.188 8.488 8.300 -0.000 0.000 0.480 72 K N 0.470 120.964 120.400 0.156 0.000 2.057 72 K HA -0.272 4.058 4.320 0.016 0.000 0.207 72 K C 2.170 178.786 176.600 0.027 0.000 1.049 72 K CA 1.893 58.226 56.287 0.076 0.000 0.931 72 K CB -0.305 32.218 32.500 0.038 0.000 0.714 72 K HN 0.471 8.721 8.250 -0.000 0.000 0.440 73 E N -0.725 119.488 120.200 0.021 0.000 2.072 73 E HA -0.127 4.233 4.350 0.016 0.000 0.191 73 E C 1.883 178.458 176.600 -0.043 0.000 0.985 73 E CA 1.248 57.646 56.400 -0.004 0.000 0.801 73 E CB -0.235 29.466 29.700 0.002 0.000 0.750 73 E HN 0.469 8.829 8.360 -0.000 0.000 0.452 74 G N -0.442 108.323 108.800 -0.058 0.000 2.442 74 G HA2 -0.280 3.690 3.960 0.016 0.000 0.219 74 G HA3 -0.280 3.690 3.960 0.016 0.000 0.219 74 G C 0.953 175.687 174.900 -0.277 0.000 1.141 74 G CA 1.209 46.205 45.100 -0.173 0.000 0.763 74 G HN 0.343 8.633 8.290 -0.000 0.000 0.554 75 H N 0.467 119.354 119.070 -0.305 0.000 2.561 75 H HA 0.281 4.848 4.556 0.019 0.000 0.278 75 H C 2.548 177.797 175.328 -0.132 0.000 1.014 75 H CA 0.499 56.401 56.048 -0.244 0.000 1.211 75 H CB -0.029 29.570 29.762 -0.272 0.000 1.365 75 H HN 0.386 8.666 8.280 -0.000 0.000 0.594 76 A N 1.188 123.986 122.820 -0.036 0.000 2.259 76 A HA -0.143 4.187 4.320 0.016 0.000 0.212 76 A C 2.012 179.562 177.584 -0.057 0.000 1.178 76 A CA 0.727 52.744 52.037 -0.033 0.000 0.734 76 A CB -0.337 18.646 19.000 -0.028 0.000 0.774 76 A HN 0.448 8.598 8.150 -0.000 0.000 0.481 77 R N 0.277 120.709 120.500 -0.115 0.000 2.147 77 R HA -0.021 4.329 4.340 0.016 0.000 0.209 77 R C 1.985 178.272 176.300 -0.021 0.000 1.129 77 R CA 1.651 57.681 56.100 -0.117 0.000 0.914 77 R CB -1.534 28.625 30.300 -0.235 0.000 0.771 77 R HN 0.277 8.547 8.270 -0.000 0.000 0.474 78 S N 0.430 116.140 115.700 0.017 0.000 2.653 78 S HA 0.018 4.498 4.470 0.016 0.000 0.233 78 S C 1.809 176.471 174.600 0.104 0.000 0.970 78 S CA 0.420 58.713 58.200 0.156 0.000 0.947 78 S CB -1.052 62.294 63.200 0.243 0.000 0.771 78 S HN 0.611 8.921 8.310 -0.000 0.000 0.538 79 G N 1.539 110.366 108.800 0.045 0.000 2.418 79 G HA2 -0.213 3.756 3.960 0.016 0.000 0.217 79 G HA3 -0.213 3.756 3.960 0.016 0.000 0.217 79 G C 1.628 176.561 174.900 0.055 0.000 1.158 79 G CA 1.421 46.547 45.100 0.043 0.000 0.771 79 G HN 0.738 9.028 8.290 -0.000 0.000 0.545 80 T N -1.486 113.098 114.554 0.051 0.000 3.043 80 T HA 0.242 4.601 4.350 0.016 0.000 0.263 80 T C 1.056 175.806 174.700 0.083 0.000 1.094 80 T CA -0.072 62.060 62.100 0.054 0.000 1.127 80 T CB -0.016 68.872 68.868 0.034 0.000 0.905 80 T HN -0.074 8.166 8.240 -0.000 0.000 0.490 81 L N 4.119 125.417 121.223 0.125 0.000 2.418 81 L HA 0.352 4.702 4.340 0.016 0.000 0.274 81 L C -1.974 174.970 176.870 0.123 0.000 1.135 81 L CA -1.992 52.930 54.840 0.136 0.000 0.870 81 L CB 0.361 42.577 42.059 0.262 0.000 1.154 81 L HN 0.191 8.421 8.230 -0.000 0.000 0.462 82 P HA 0.009 4.429 4.420 -0.000 0.000 0.269 82 P C 0.586 177.899 177.300 0.021 0.000 1.209 82 P CA -0.378 62.715 63.100 -0.011 0.000 0.776 82 P CB 1.022 32.683 31.700 -0.066 0.000 0.876 83 K N 1.732 122.181 120.400 0.082 0.000 2.160 83 K HA -0.201 4.128 4.320 0.016 0.000 0.206 83 K C 1.374 178.025 176.600 0.085 0.000 1.047 83 K CA 1.813 58.188 56.287 0.147 0.000 0.930 83 K CB -0.091 32.458 32.500 0.082 0.000 0.720 83 K HN 0.419 8.669 8.250 -0.000 0.000 0.450 84 E N -0.178 119.985 120.200 -0.062 0.000 2.338 84 E HA -0.090 4.269 4.350 0.016 0.000 0.197 84 E C 1.548 177.938 176.600 -0.349 0.000 1.007 84 E CA 0.804 57.129 56.400 -0.126 0.000 0.849 84 E CB -0.089 29.562 29.700 -0.081 0.000 0.774 84 E HN 0.311 8.671 8.360 -0.000 0.000 0.506 85 A N 0.094 122.473 122.820 -0.734 0.000 2.121 85 A HA -0.022 4.308 4.320 0.016 0.000 0.218 85 A C 0.207 177.224 177.584 -0.944 0.000 1.154 85 A CA 0.703 51.937 52.037 -1.338 0.000 0.679 85 A CB -0.222 17.711 19.000 -1.779 0.000 0.795 85 A HN 0.137 8.287 8.150 -0.000 0.000 0.458 86 F N -1.694 118.148 119.950 -0.181 0.000 2.508 86 F HA 0.471 5.006 4.527 0.013 0.000 0.325 86 F C 0.839 176.608 175.800 -0.052 0.000 1.090 86 F CA -0.802 57.142 58.000 -0.093 0.000 0.945 86 F CB 1.503 40.463 39.000 -0.067 0.000 1.156 86 F HN -0.160 8.140 8.300 -0.000 0.000 0.463 87 L N 1.806 123.117 121.223 0.146 0.000 2.478 87 L HA 0.315 4.665 4.340 0.016 0.000 0.223 87 L C 0.955 177.876 176.870 0.086 0.000 1.140 87 L CA 0.443 55.336 54.840 0.088 0.000 0.842 87 L CB -0.636 41.460 42.059 0.062 0.000 0.953 87 L HN 0.844 9.074 8.230 -0.000 0.000 0.452 88 G N -0.944 107.921 108.800 0.108 0.000 2.342 88 G HA2 0.306 4.276 3.960 0.016 0.000 0.297 88 G HA3 0.306 4.276 3.960 0.016 0.000 0.297 88 G C -3.030 171.892 174.900 0.036 0.000 1.313 88 G CA -0.691 44.447 45.100 0.063 0.000 0.830 88 G HN -0.308 7.982 8.290 -0.000 0.000 0.506 89 P HA 0.246 4.666 4.420 -0.000 0.000 0.272 89 P C -0.520 176.774 177.300 -0.011 0.000 1.230 89 P CA -0.485 62.603 63.100 -0.021 0.000 0.788 89 P CB 0.610 32.309 31.700 -0.001 0.000 0.949 90 N N 1.782 120.464 118.700 -0.029 0.000 2.453 90 N HA 0.145 4.895 4.740 0.016 0.000 0.253 90 N C 0.271 175.810 175.510 0.048 0.000 1.252 90 N CA 0.124 53.185 53.050 0.018 0.000 0.917 90 N CB 0.177 38.684 38.487 0.034 0.000 1.117 90 N HN 0.238 8.618 8.380 -0.000 0.000 0.442 91 R N 1.364 121.905 120.500 0.068 0.000 2.409 91 R HA 0.344 4.694 4.340 0.016 0.000 0.313 91 R C -0.826 175.528 176.300 0.089 0.000 0.953 91 R CA -0.875 55.266 56.100 0.067 0.000 0.849 91 R CB 0.779 31.111 30.300 0.054 0.000 1.171 91 R HN 0.427 8.697 8.270 -0.000 0.000 0.458 92 L N 2.509 123.788 121.223 0.093 0.000 2.275 92 L HA 0.396 4.746 4.340 0.016 0.000 0.288 92 L C -0.137 176.756 176.870 0.039 0.000 1.046 92 L CA 0.273 55.178 54.840 0.109 0.000 0.805 92 L CB 0.908 43.063 42.059 0.161 0.000 1.193 92 L HN 0.491 8.721 8.230 -0.000 0.000 0.426 93 E N 3.704 123.913 120.200 0.014 0.000 2.244 93 E HA 0.819 5.179 4.350 0.016 0.000 0.266 93 E C -1.285 175.146 176.600 -0.282 0.000 0.914 93 E CA -1.098 55.212 56.400 -0.149 0.000 0.794 93 E CB 2.046 31.718 29.700 -0.047 0.000 1.210 93 E HN 0.745 9.105 8.360 -0.000 0.000 0.414 94 A N 2.087 124.531 122.820 -0.626 0.000 2.498 94 A HA 0.821 5.151 4.320 0.016 0.000 0.298 94 A C -1.586 175.449 177.584 -0.915 0.000 1.075 94 A CA -0.552 51.102 52.037 -0.639 0.000 0.714 94 A CB 0.850 19.625 19.000 -0.375 0.000 1.299 94 A HN 0.474 8.624 8.150 -0.000 0.000 0.407 95 F N -0.100 119.588 119.950 -0.438 0.000 2.645 95 F HA 0.535 5.073 4.527 0.017 0.000 0.310 95 F C -0.061 175.628 175.800 -0.185 0.000 1.102 95 F CA -0.594 57.273 58.000 -0.222 0.000 0.952 95 F CB 1.853 40.753 39.000 -0.167 0.000 1.326 95 F HN 0.428 8.728 8.300 -0.000 0.000 0.456 96 E N 1.264 121.574 120.200 0.184 0.000 2.179 96 E HA 0.434 4.794 4.350 0.016 0.000 0.275 96 E C -0.958 175.716 176.600 0.123 0.000 0.945 96 E CA -0.690 55.814 56.400 0.172 0.000 0.792 96 E CB 2.571 32.371 29.700 0.168 0.000 1.125 96 E HN 0.299 8.659 8.360 -0.000 0.000 0.397 97 V N 3.608 123.576 119.914 0.090 0.000 2.521 97 V HA -0.012 4.118 4.120 0.016 0.000 0.286 97 V C 1.422 177.540 176.094 0.041 0.000 1.034 97 V CA 0.106 62.429 62.300 0.040 0.000 1.045 97 V CB 0.821 32.657 31.823 0.021 0.000 0.974 97 V HN 0.610 8.800 8.190 -0.000 0.000 0.480 98 V N 3.028 122.957 119.914 0.025 0.000 3.523 98 V HA 0.470 4.599 4.120 0.016 0.000 0.255 98 V C 0.146 176.246 176.094 0.011 0.000 1.226 98 V CA 0.316 62.631 62.300 0.025 0.000 1.092 98 V CB 0.410 32.251 31.823 0.030 0.000 0.817 98 V HN 0.504 8.694 8.190 -0.000 0.000 0.458 99 L N 1.148 122.370 121.223 -0.002 0.000 2.513 99 L HA 0.846 5.196 4.340 0.016 0.000 0.261 99 L C -2.212 174.646 176.870 -0.020 0.000 0.945 99 L CA -0.042 54.793 54.840 -0.009 0.000 0.848 99 L CB 2.230 44.281 42.059 -0.012 0.000 1.334 99 L HN 0.236 8.466 8.230 -0.000 0.000 0.407 100 D N 0.511 120.900 120.400 -0.018 0.000 2.855 100 D HA 0.295 4.945 4.640 0.016 0.000 0.241 100 D C 0.569 176.855 176.300 -0.023 0.000 1.277 100 D CA 0.233 54.218 54.000 -0.025 0.000 0.918 100 D CB 2.056 42.842 40.800 -0.023 0.000 1.462 100 D HN 0.488 8.858 8.370 -0.000 0.000 0.559 101 S N 2.441 118.125 115.700 -0.027 0.000 2.474 101 S HA -0.040 4.440 4.470 0.016 0.000 0.235 101 S C 0.801 175.388 174.600 -0.022 0.000 0.997 101 S CA 0.392 58.579 58.200 -0.023 0.000 0.949 101 S CB 0.061 63.246 63.200 -0.026 0.000 0.766 101 S HN 0.397 8.707 8.310 -0.000 0.000 0.517 102 E N 0.871 121.056 120.200 -0.025 0.000 2.280 102 E HA 0.747 5.107 4.350 0.016 0.000 0.261 102 E C 0.317 176.906 176.600 -0.018 0.000 1.088 102 E CA -0.012 56.374 56.400 -0.023 0.000 0.915 102 E CB 1.483 31.165 29.700 -0.030 0.000 1.141 102 E HN 0.439 8.799 8.360 -0.000 0.000 0.433 103 G N 0.000 108.790 108.800 -0.016 0.000 5.446 103 G HA2 0.000 3.970 3.960 0.016 0.000 0.244 103 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 103 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 103 G HN 0.000 8.290 8.290 -0.000 0.000 0.925