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 2edw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPAR FIEDVKNQEA REGATAVLQC ELNSAAPVEW RKGSETLRDG DATA SEQUENCE DRYSLRQDGT KCELQIRGLA MADTGEYSCV CGQERTSAML TVRALPIKFT DATA SEQUENCE ESGPSSG 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 -0.004 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 -0.005 0.000 0.502 2 S N 1.091 116.788 115.700 -0.004 0.000 2.565 2 S HA 0.115 4.582 4.470 -0.004 0.000 0.274 2 S C 0.597 175.194 174.600 -0.005 0.000 1.309 2 S CA -0.108 58.090 58.200 -0.004 0.000 1.043 2 S CB 0.772 63.970 63.200 -0.004 0.000 0.939 2 S HN -0.107 8.201 8.310 -0.004 0.000 0.504 3 S N 1.293 116.990 115.700 -0.005 0.000 3.549 3 S HA -0.305 4.161 4.470 -0.006 0.000 0.366 3 S C -0.238 174.358 174.600 -0.008 0.000 1.012 3 S CA -0.032 58.164 58.200 -0.006 0.000 1.141 3 S CB -0.546 62.650 63.200 -0.006 0.000 0.910 3 S HN 0.474 8.781 8.310 -0.005 0.000 0.471 4 G N 0.040 108.836 108.800 -0.008 0.000 2.605 4 G HA2 0.078 4.033 3.960 -0.009 0.000 0.301 4 G HA3 0.078 4.033 3.960 -0.008 0.000 0.301 4 G C -1.238 173.656 174.900 -0.010 0.000 0.881 4 G CA 0.032 45.127 45.100 -0.009 0.000 1.553 4 G HN 0.012 8.289 8.290 -0.007 0.010 0.483 5 S N 2.798 118.491 115.700 -0.012 0.000 2.549 5 S HA 0.392 4.854 4.470 -0.014 0.000 0.280 5 S C -1.188 173.401 174.600 -0.017 0.000 1.109 5 S CA -0.542 57.649 58.200 -0.014 0.000 0.905 5 S CB 0.837 64.028 63.200 -0.014 0.000 1.081 5 S HN -0.179 8.124 8.310 -0.012 0.000 0.477 6 S N 2.999 118.687 115.700 -0.020 0.000 2.565 6 S HA 0.133 4.587 4.470 -0.027 0.000 0.274 6 S C -0.915 173.669 174.600 -0.026 0.000 1.144 6 S CA 0.194 58.380 58.200 -0.024 0.000 0.849 6 S CB 1.013 64.201 63.200 -0.021 0.000 1.103 6 S HN -0.092 8.207 8.310 -0.019 0.000 0.455 7 G N 1.327 110.107 108.800 -0.033 0.000 1.775 7 G HA2 0.024 3.965 3.960 -0.032 0.000 0.059 7 G HA3 0.024 3.965 3.960 -0.032 0.000 0.059 7 G C -2.700 172.171 174.900 -0.048 0.000 1.152 7 G CA -0.116 44.962 45.100 -0.035 0.000 1.107 7 G HN 0.677 8.946 8.290 -0.036 0.000 0.323 8 P HA 0.014 4.389 4.420 -0.075 0.000 0.272 8 P C -1.880 175.365 177.300 -0.092 0.000 1.230 8 P CA -0.351 62.708 63.100 -0.070 0.000 0.788 8 P CB 0.988 32.653 31.700 -0.058 0.000 0.949 9 A N 0.307 123.044 122.820 -0.138 0.000 2.355 9 A HA 0.314 4.629 4.320 -0.139 -0.078 0.324 9 A C -1.929 175.507 177.584 -0.247 0.000 1.117 9 A CA -1.151 50.775 52.037 -0.185 0.000 0.785 9 A CB 2.797 21.661 19.000 -0.226 0.000 1.254 9 A HN 0.247 8.309 8.150 -0.147 0.000 0.453 10 R N -1.231 119.140 120.500 -0.214 0.000 2.562 10 R HA 0.379 4.814 4.340 -0.199 -0.214 0.298 10 R C -0.590 175.590 176.300 -0.199 0.000 0.961 10 R CA -2.147 53.845 56.100 -0.179 0.000 0.881 10 R CB 1.897 32.162 30.300 -0.059 0.000 1.159 10 R HN -0.249 8.176 8.270 -0.167 -0.255 0.450 11 F N 3.196 123.123 119.950 -0.038 0.000 2.516 11 F HA -0.025 4.620 4.527 -0.040 -0.142 0.351 11 F C 0.692 176.480 175.800 -0.020 0.000 1.208 11 F CA 1.479 59.457 58.000 -0.037 0.000 1.073 11 F CB -0.832 38.139 39.000 -0.048 0.000 1.203 11 F HN 0.094 8.644 8.300 0.045 -0.223 0.602 12 I N -1.222 119.412 120.570 0.107 0.000 2.394 12 I HA -0.207 3.998 4.170 0.059 0.000 0.251 12 I C 0.152 176.322 176.117 0.088 0.000 1.136 12 I CA 1.331 62.674 61.300 0.073 0.000 1.425 12 I CB 0.178 38.200 38.000 0.036 0.000 1.079 12 I HN -0.423 7.820 8.210 0.055 0.000 0.425 13 E N 0.576 120.849 120.200 0.120 0.000 2.216 13 E HA 0.241 4.634 4.350 0.071 0.000 0.260 13 E C -1.895 174.763 176.600 0.097 0.000 0.880 13 E CA -1.433 55.024 56.400 0.094 0.000 0.765 13 E CB 2.247 31.996 29.700 0.081 0.000 1.174 13 E HN -0.783 7.651 8.360 0.160 0.022 0.417 14 D N 4.320 124.751 120.400 0.052 0.000 2.312 14 D HA 0.012 4.623 4.640 -0.048 0.000 0.252 14 D C 0.158 176.465 176.300 0.011 0.000 1.150 14 D CA -0.802 53.198 54.000 0.000 0.000 0.870 14 D CB 0.196 40.990 40.800 -0.011 0.000 1.153 14 D HN 0.152 8.551 8.370 0.048 0.000 0.457 15 V N -3.118 116.798 119.914 0.003 0.000 3.388 15 V HA -0.284 3.990 4.120 0.069 -0.113 0.301 15 V C 0.107 176.222 176.094 0.034 0.000 1.160 15 V CA 0.364 62.694 62.300 0.050 0.000 1.277 15 V CB 0.422 32.307 31.823 0.103 0.000 1.018 15 V HN -0.433 7.725 8.190 -0.053 0.000 0.504 16 K N 0.912 121.333 120.400 0.035 0.000 2.118 16 K HA 0.236 4.568 4.320 0.020 0.000 0.254 16 K C -0.071 176.539 176.600 0.017 0.000 0.961 16 K CA -2.125 54.175 56.287 0.022 0.000 0.876 16 K CB 1.189 33.700 32.500 0.017 0.000 1.077 16 K HN 0.286 8.562 8.250 0.042 0.000 0.440 17 N N -0.373 118.336 118.700 0.014 0.000 2.181 17 N HA -0.378 4.375 4.740 0.022 0.000 0.251 17 N C -0.331 175.177 175.510 -0.003 0.000 1.234 17 N CA 1.032 54.089 53.050 0.012 0.000 0.835 17 N CB 0.379 38.873 38.487 0.012 0.000 1.082 17 N HN 0.171 8.560 8.380 0.014 0.000 0.460 18 Q N 1.270 121.063 119.800 -0.011 0.000 2.316 18 Q HA 0.251 4.563 4.340 -0.047 0.000 0.264 18 Q C -1.882 174.099 176.000 -0.032 0.000 0.987 18 Q CA -0.844 54.932 55.803 -0.044 0.000 0.852 18 Q CB 3.610 32.288 28.738 -0.099 0.000 1.287 18 Q HN 0.309 8.478 8.270 0.005 0.105 0.448 19 E N 6.718 126.896 120.200 -0.037 0.000 2.274 19 E HA 0.639 5.174 4.350 -0.020 -0.197 0.269 19 E C -1.831 174.749 176.600 -0.034 0.000 0.891 19 E CA -1.049 55.336 56.400 -0.026 0.000 0.784 19 E CB 2.720 32.411 29.700 -0.014 0.000 1.225 19 E HN 0.461 8.794 8.360 -0.044 0.000 0.412 20 A N 5.207 128.008 122.820 -0.032 0.000 2.540 20 A HA 0.290 4.592 4.320 -0.031 0.000 0.297 20 A C -2.407 175.162 177.584 -0.026 0.000 1.056 20 A CA -0.015 52.002 52.037 -0.035 0.000 0.700 20 A CB 3.179 22.148 19.000 -0.052 0.000 1.280 20 A HN 0.573 8.707 8.150 -0.026 0.000 0.398 21 R N 1.629 122.116 120.500 -0.022 0.000 2.679 21 R HA -0.051 4.486 4.340 -0.011 -0.204 0.268 21 R C 0.392 176.681 176.300 -0.018 0.000 1.044 21 R CA 0.290 56.380 56.100 -0.016 0.000 1.105 21 R CB 0.586 30.878 30.300 -0.013 0.000 0.989 21 R HN 0.335 8.592 8.270 -0.022 0.000 0.447 22 E N 0.403 120.596 120.200 -0.012 0.000 2.537 22 E HA -0.618 3.844 4.350 -0.014 -0.120 0.269 22 E C 1.406 177.995 176.600 -0.019 0.000 1.038 22 E CA 1.824 58.216 56.400 -0.013 0.000 0.977 22 E CB 0.063 29.759 29.700 -0.006 0.000 0.973 22 E HN -0.379 7.875 8.360 -0.008 0.101 0.456 23 G N 0.307 109.092 108.800 -0.024 0.000 2.198 23 G HA2 -0.448 3.493 3.960 -0.033 0.000 0.260 23 G HA3 -0.448 3.498 3.960 -0.023 0.000 0.260 23 G C -1.313 173.565 174.900 -0.036 0.000 1.025 23 G CA 0.216 45.298 45.100 -0.029 0.000 0.769 23 G HN 0.384 8.562 8.290 -0.024 0.098 0.507 24 A N -1.957 120.837 122.820 -0.043 0.000 2.468 24 A HA 0.502 4.795 4.320 -0.046 0.000 0.277 24 A C -2.069 175.473 177.584 -0.069 0.000 1.203 24 A CA -1.121 50.886 52.037 -0.050 0.000 0.932 24 A CB 1.923 20.896 19.000 -0.046 0.000 1.438 24 A HN -0.438 7.661 8.150 -0.042 0.025 0.468 25 T N -0.100 114.409 114.554 -0.076 0.000 2.934 25 T HA 0.430 4.933 4.350 -0.111 -0.220 0.328 25 T C -0.545 174.088 174.700 -0.112 0.000 1.068 25 T CA -1.234 60.808 62.100 -0.097 0.000 1.018 25 T CB 0.507 69.322 68.868 -0.088 0.000 1.009 25 T HN -0.077 8.124 8.240 -0.066 0.000 0.471 26 A N 7.959 130.694 122.820 -0.142 0.000 2.429 26 A HA -0.034 4.203 4.320 -0.138 0.000 0.242 26 A C -1.966 175.505 177.584 -0.188 0.000 1.088 26 A CA -0.023 51.911 52.037 -0.171 0.000 0.784 26 A CB 1.278 20.136 19.000 -0.237 0.000 1.038 26 A HN 0.364 8.426 8.150 -0.147 0.000 0.501 27 V N -1.215 118.586 119.914 -0.189 0.000 2.559 27 V HA 0.264 4.418 4.120 -0.235 -0.174 0.289 27 V C -1.276 174.702 176.094 -0.193 0.000 1.036 27 V CA -0.528 61.658 62.300 -0.190 0.000 0.887 27 V CB 1.777 33.529 31.823 -0.118 0.000 1.022 27 V HN -0.082 8.336 8.190 -0.174 -0.332 0.442 28 L N 7.788 128.826 121.223 -0.309 0.000 2.276 28 L HA 0.399 4.689 4.340 -0.084 0.000 0.286 28 L C -1.397 175.445 176.870 -0.047 0.000 1.024 28 L CA -1.014 53.693 54.840 -0.221 0.000 0.826 28 L CB 1.334 43.166 42.059 -0.377 0.000 1.211 28 L HN 0.829 8.683 8.230 -0.445 0.109 0.422 29 Q N 2.838 122.711 119.800 0.121 0.000 2.345 29 Q HA 0.565 5.244 4.340 0.296 -0.161 0.268 29 Q C -0.993 175.156 176.000 0.247 0.000 1.054 29 Q CA -1.188 54.740 55.803 0.210 0.000 0.835 29 Q CB 3.429 32.230 28.738 0.105 0.000 1.339 29 Q HN 0.421 8.736 8.270 0.076 0.000 0.447 30 C N -1.810 117.650 119.300 0.266 0.000 3.340 30 C HA 0.398 4.953 4.460 0.158 0.000 0.333 30 C C -2.062 173.041 174.990 0.190 0.000 1.464 30 C CA -2.814 56.327 59.018 0.206 0.000 1.337 30 C CB 4.009 31.860 27.740 0.186 0.000 1.740 30 C HN 0.142 8.549 8.230 0.296 0.000 0.450 31 E N -1.007 119.309 120.200 0.193 0.000 2.340 31 E HA 0.464 5.007 4.350 0.110 -0.127 0.273 31 E C -1.885 174.782 176.600 0.111 0.000 0.891 31 E CA -1.505 54.973 56.400 0.130 0.000 0.757 31 E CB 4.008 33.761 29.700 0.088 0.000 1.231 31 E HN -0.169 8.328 8.360 0.227 0.000 0.439 32 L N 1.718 122.948 121.223 0.012 0.000 2.341 32 L HA 0.496 4.884 4.340 -0.124 -0.122 0.267 32 L C 0.029 176.860 176.870 -0.066 0.000 1.009 32 L CA -1.684 53.098 54.840 -0.097 0.000 0.819 32 L CB 3.157 45.094 42.059 -0.203 0.000 1.323 32 L HN -0.046 8.101 8.230 0.016 0.093 0.425 33 N N 0.170 118.820 118.700 -0.083 0.000 2.381 33 N HA -0.263 4.458 4.740 -0.031 0.000 0.182 33 N C -0.201 175.277 175.510 -0.054 0.000 1.025 33 N CA 1.545 54.563 53.050 -0.053 0.000 0.888 33 N CB 0.720 39.175 38.487 -0.053 0.000 0.965 33 N HN 0.197 8.504 8.380 -0.123 0.000 0.438 34 S N -2.431 113.223 115.700 -0.076 0.000 2.537 34 S HA 0.044 4.488 4.470 -0.044 0.000 0.270 34 S C -1.546 173.011 174.600 -0.072 0.000 1.142 34 S CA -0.910 57.253 58.200 -0.063 0.000 0.870 34 S CB 1.435 64.598 63.200 -0.061 0.000 1.112 34 S HN -0.811 7.393 8.310 -0.108 0.042 0.466 35 A N 4.513 127.304 122.820 -0.049 0.000 2.540 35 A HA -0.050 4.455 4.320 -0.039 -0.209 0.264 35 A C -0.772 176.776 177.584 -0.059 0.000 1.080 35 A CA 1.070 53.081 52.037 -0.043 0.000 0.776 35 A CB -0.578 18.407 19.000 -0.025 0.000 1.011 35 A HN 0.422 8.549 8.150 -0.038 0.000 0.514 36 A N 4.926 127.701 122.820 -0.075 0.000 2.604 36 A HA 0.326 4.606 4.320 -0.067 0.000 0.295 36 A C -3.127 174.407 177.584 -0.084 0.000 1.067 36 A CA -1.751 50.232 52.037 -0.090 0.000 0.683 36 A CB 1.457 20.374 19.000 -0.138 0.000 1.281 36 A HN 0.004 8.111 8.150 -0.071 0.000 0.407 37 P HA 0.157 4.567 4.420 -0.017 0.000 0.275 37 P C -1.921 175.335 177.300 -0.072 0.000 1.270 37 P CA -0.426 62.648 63.100 -0.043 0.000 0.791 37 P CB 0.916 32.600 31.700 -0.026 0.000 1.089 38 V N -9.188 110.692 119.914 -0.058 0.000 3.232 38 V HA 0.564 4.789 4.120 -0.078 -0.152 0.303 38 V C -1.649 174.377 176.094 -0.113 0.000 1.311 38 V CA -2.202 60.033 62.300 -0.110 0.000 1.061 38 V CB 4.072 35.764 31.823 -0.218 0.000 1.085 38 V HN -0.314 7.862 8.190 -0.023 0.000 0.447 39 E N 1.706 121.814 120.200 -0.155 0.000 2.675 39 E HA 0.355 4.700 4.350 -0.008 0.000 0.236 39 E C -0.832 175.722 176.600 -0.076 0.000 1.059 39 E CA -1.903 54.454 56.400 -0.071 0.000 0.775 39 E CB 2.259 31.943 29.700 -0.027 0.000 1.356 39 E HN 0.481 8.638 8.360 -0.172 0.099 0.403 40 W N 4.765 126.084 121.300 0.031 0.000 2.505 40 W HA -0.214 4.472 4.660 0.043 0.000 0.332 40 W C -0.355 176.162 176.519 -0.003 0.000 1.434 40 W CA 1.628 58.992 57.345 0.032 0.000 1.320 40 W CB -0.161 29.326 29.460 0.046 0.000 1.363 40 W HN 0.472 8.720 8.180 0.112 0.000 0.565 41 R N 3.374 123.996 120.500 0.204 0.000 2.719 41 R HA 0.923 5.403 4.340 0.026 -0.125 0.233 41 R C -0.360 175.944 176.300 0.007 0.000 1.257 41 R CA -1.990 54.149 56.100 0.064 0.000 1.109 41 R CB 3.385 33.687 30.300 0.003 0.000 1.447 41 R HN 0.654 8.931 8.270 0.202 0.114 0.537 42 K N -0.579 119.719 120.400 -0.170 0.000 2.580 42 K HA 0.011 4.084 4.320 -0.695 -0.170 0.258 42 K C -0.441 175.970 176.600 -0.315 0.000 0.936 42 K CA -0.257 55.738 56.287 -0.488 0.000 0.852 42 K CB 2.913 35.022 32.500 -0.651 0.000 1.329 42 K HN 0.403 8.565 8.250 -0.121 0.016 0.430 43 G N 8.868 117.480 108.800 -0.313 0.000 2.467 43 G HA2 -0.414 3.468 3.960 -0.130 0.000 0.302 43 G HA3 -0.414 3.453 3.960 -0.156 0.000 0.302 43 G C -0.438 174.397 174.900 -0.108 0.000 0.930 43 G CA 1.472 46.472 45.100 -0.167 0.000 1.008 43 G HN 0.699 8.632 8.290 -0.415 0.108 0.512 44 S N -4.042 111.600 115.700 -0.096 0.000 3.929 44 S HA -0.438 4.000 4.470 -0.054 0.000 0.351 44 S C -1.287 173.277 174.600 -0.061 0.000 1.021 44 S CA 1.121 59.283 58.200 -0.063 0.000 1.049 44 S CB -1.460 61.712 63.200 -0.046 0.000 0.872 44 S HN 0.205 8.439 8.310 -0.109 0.010 0.479 45 E N -2.253 117.902 120.200 -0.074 0.000 2.375 45 E HA 0.255 4.576 4.350 -0.047 0.000 0.280 45 E C -2.214 174.348 176.600 -0.063 0.000 0.972 45 E CA -1.663 54.699 56.400 -0.064 0.000 0.782 45 E CB 3.679 33.336 29.700 -0.070 0.000 1.229 45 E HN -0.519 7.793 8.360 -0.091 -0.007 0.439 46 T N 5.288 119.812 114.554 -0.049 0.000 2.817 46 T HA -0.051 4.284 4.350 -0.025 0.000 0.293 46 T C -0.454 174.200 174.700 -0.077 0.000 0.964 46 T CA 0.629 62.705 62.100 -0.040 0.000 1.085 46 T CB 0.554 69.408 68.868 -0.024 0.000 0.921 46 T HN 0.278 8.493 8.240 -0.042 0.000 0.502 47 L N 6.517 127.687 121.223 -0.088 0.000 2.358 47 L HA 0.294 4.445 4.340 -0.315 0.000 0.268 47 L C -1.291 175.505 176.870 -0.124 0.000 1.032 47 L CA -0.923 53.773 54.840 -0.240 0.000 0.805 47 L CB 1.055 42.871 42.059 -0.405 0.000 1.253 47 L HN 0.410 8.629 8.230 -0.018 0.000 0.452 48 R N -1.255 119.144 120.500 -0.168 0.000 2.626 48 R HA 0.265 4.627 4.340 0.036 0.000 0.274 48 R C -1.957 174.374 176.300 0.052 0.000 1.031 48 R CA -1.768 54.325 56.100 -0.012 0.000 0.898 48 R CB 3.013 33.317 30.300 0.008 0.000 1.222 48 R HN 0.013 8.074 8.270 -0.349 0.000 0.455 49 D N 1.634 122.092 120.400 0.097 0.000 2.458 49 D HA -0.270 4.580 4.640 0.158 -0.115 0.243 49 D C -0.692 175.678 176.300 0.117 0.000 1.146 49 D CA 0.891 54.964 54.000 0.122 0.000 0.877 49 D CB 0.880 41.741 40.800 0.101 0.000 1.176 49 D HN 0.083 8.510 8.370 0.095 0.000 0.461 50 G N 5.709 114.591 108.800 0.138 0.000 3.159 50 G HA2 0.026 4.033 3.960 0.078 0.000 0.150 50 G HA3 0.026 4.063 3.960 0.127 0.000 0.150 50 G C -1.203 173.738 174.900 0.069 0.000 1.193 50 G CA 0.832 45.995 45.100 0.104 0.000 1.177 50 G HN 0.430 8.697 8.290 0.163 0.121 0.635 51 D N 1.391 121.823 120.400 0.052 0.000 2.202 51 D HA 0.028 4.671 4.640 0.005 0.000 0.214 51 D C 1.657 177.931 176.300 -0.043 0.000 0.967 51 D CA 1.643 55.646 54.000 0.005 0.000 0.871 51 D CB 0.384 41.184 40.800 0.000 0.000 1.020 51 D HN 0.209 8.623 8.370 0.073 0.000 0.474 52 R N -1.515 118.928 120.500 -0.094 0.000 2.080 52 R HA -0.066 4.149 4.340 -0.207 0.000 0.222 52 R C 0.434 176.525 176.300 -0.349 0.000 1.107 52 R CA 2.362 58.299 56.100 -0.272 0.000 0.980 52 R CB 0.668 30.703 30.300 -0.442 0.000 0.879 52 R HN 0.177 8.422 8.270 -0.041 0.000 0.439 53 Y N -3.637 116.653 120.300 -0.018 0.000 2.334 53 Y HA 0.783 5.547 4.550 -0.069 -0.256 0.328 53 Y C -0.323 175.550 175.900 -0.045 0.000 1.130 53 Y CA -1.384 56.693 58.100 -0.038 0.000 1.163 53 Y CB 1.572 40.029 38.460 -0.005 0.000 1.207 53 Y HN -0.348 7.958 8.280 0.043 0.000 0.471 54 S N 1.915 117.650 115.700 0.059 0.000 2.652 54 S HA 0.382 5.029 4.470 0.046 -0.148 0.252 54 S C -1.188 173.397 174.600 -0.025 0.000 1.219 54 S CA -0.896 57.312 58.200 0.013 0.000 1.151 54 S CB 0.569 63.755 63.200 -0.024 0.000 1.080 54 S HN 0.363 8.687 8.310 0.023 0.000 0.481 55 L N 5.190 126.434 121.223 0.035 0.000 2.264 55 L HA 0.586 5.152 4.340 -0.015 -0.235 0.289 55 L C 0.066 177.004 176.870 0.113 0.000 1.044 55 L CA -0.685 54.205 54.840 0.083 0.000 0.807 55 L CB 0.406 42.605 42.059 0.232 0.000 1.192 55 L HN 0.372 8.785 8.230 0.072 -0.139 0.425 56 R N 3.908 124.478 120.500 0.117 0.000 2.513 56 R HA 0.296 4.693 4.340 0.095 0.000 0.301 56 R C -2.132 174.252 176.300 0.141 0.000 0.968 56 R CA -1.340 54.822 56.100 0.103 0.000 0.872 56 R CB 2.869 33.203 30.300 0.057 0.000 1.177 56 R HN 0.281 8.498 8.270 0.111 0.120 0.444 57 Q N 3.045 122.916 119.800 0.119 0.000 2.365 57 Q HA 0.150 4.689 4.340 0.137 -0.117 0.269 57 Q C -1.346 174.697 176.000 0.073 0.000 1.061 57 Q CA -1.018 54.852 55.803 0.112 0.000 0.816 57 Q CB 2.726 31.527 28.738 0.106 0.000 1.325 57 Q HN 0.204 8.533 8.270 0.098 0.000 0.446 58 D N 6.444 126.884 120.400 0.066 0.000 2.443 58 D HA 0.289 4.953 4.640 0.040 0.000 0.281 58 D C -0.136 176.185 176.300 0.035 0.000 1.210 58 D CA -0.510 53.518 54.000 0.045 0.000 0.875 58 D CB 0.596 41.422 40.800 0.043 0.000 1.125 58 D HN 0.313 8.730 8.370 0.077 0.000 0.503 59 G N 4.834 113.650 108.800 0.027 0.000 4.163 59 G HA2 -0.430 3.536 3.960 0.010 0.000 0.300 59 G HA3 -0.430 3.539 3.960 0.014 0.000 0.300 59 G C 0.677 175.583 174.900 0.009 0.000 1.488 59 G CA 1.524 46.633 45.100 0.015 0.000 1.052 59 G HN 0.327 8.635 8.290 0.029 0.000 0.687 60 T N 2.549 117.111 114.554 0.012 0.000 2.990 60 T HA 0.065 4.404 4.350 -0.018 0.000 0.249 60 T C 0.175 174.892 174.700 0.029 0.000 1.039 60 T CA 0.129 62.230 62.100 0.003 0.000 1.036 60 T CB 1.043 69.909 68.868 -0.004 0.000 0.994 60 T HN -0.322 7.929 8.240 0.019 0.000 0.489 61 K N 2.260 122.692 120.400 0.053 0.000 2.118 61 K HA 0.336 4.881 4.320 0.101 -0.165 0.264 61 K C -0.741 175.933 176.600 0.124 0.000 1.000 61 K CA 0.296 56.636 56.287 0.089 0.000 0.929 61 K CB 1.807 34.355 32.500 0.080 0.000 1.021 61 K HN -0.842 7.435 8.250 0.044 0.000 0.463 62 C N -1.190 118.226 119.300 0.192 0.000 2.973 62 C HA 0.552 5.249 4.460 0.236 -0.095 0.329 62 C C -1.434 173.772 174.990 0.361 0.000 1.327 62 C CA -1.600 57.593 59.018 0.292 0.000 1.632 62 C CB 4.417 32.359 27.740 0.337 0.000 2.098 62 C HN 0.408 8.758 8.230 0.201 0.000 0.469 63 E N -0.055 120.401 120.200 0.428 0.000 2.380 63 E HA 0.649 5.303 4.350 0.145 -0.217 0.281 63 E C -2.271 174.248 176.600 -0.135 0.000 0.999 63 E CA -1.025 55.472 56.400 0.162 0.000 0.800 63 E CB 4.347 34.084 29.700 0.061 0.000 1.228 63 E HN -0.168 8.503 8.360 0.519 0.000 0.436 64 L N 4.584 125.441 121.223 -0.610 0.000 2.562 64 L HA 0.575 4.794 4.340 -0.568 -0.219 0.266 64 L C -2.740 173.808 176.870 -0.537 0.000 0.949 64 L CA -0.353 53.951 54.840 -0.894 0.000 0.879 64 L CB 3.378 44.093 42.059 -2.241 0.000 1.278 64 L HN 0.257 8.186 8.230 -0.501 0.000 0.404 65 Q N 5.750 125.371 119.800 -0.299 0.000 2.266 65 Q HA 0.643 5.058 4.340 -0.243 -0.221 0.261 65 Q C -1.057 174.842 176.000 -0.168 0.000 0.985 65 Q CA -1.723 53.953 55.803 -0.212 0.000 0.873 65 Q CB 4.015 32.667 28.738 -0.143 0.000 1.306 65 Q HN 0.352 8.362 8.270 -0.235 0.118 0.447 66 I N 3.460 123.915 120.570 -0.192 0.000 2.464 66 I HA 0.270 4.369 4.170 -0.297 -0.107 0.277 66 I C -1.129 174.858 176.117 -0.217 0.000 1.040 66 I CA -0.933 60.233 61.300 -0.223 0.000 1.153 66 I CB 0.596 38.488 38.000 -0.179 0.000 1.274 66 I HN -0.132 7.959 8.210 -0.199 0.000 0.469 67 R N 7.864 128.220 120.500 -0.240 0.000 2.298 67 R HA -0.058 4.200 4.340 -0.137 0.000 0.310 67 R C 0.324 176.520 176.300 -0.174 0.000 1.068 67 R CA -0.636 55.359 56.100 -0.174 0.000 0.957 67 R CB -0.030 30.183 30.300 -0.146 0.000 1.003 67 R HN 0.778 8.763 8.270 -0.291 0.110 0.454 68 G N 2.950 111.680 108.800 -0.118 0.000 2.288 68 G HA2 -0.361 3.557 3.960 -0.069 0.000 0.205 68 G HA3 -0.361 3.538 3.960 -0.101 0.000 0.205 68 G C -0.704 174.153 174.900 -0.072 0.000 1.071 68 G CA -0.499 44.546 45.100 -0.091 0.000 0.788 68 G HN -0.118 8.111 8.290 -0.101 0.000 0.491 69 L N -0.906 120.277 121.223 -0.065 0.000 2.534 69 L HA -0.181 4.311 4.340 -0.031 -0.171 0.271 69 L C -0.734 176.125 176.870 -0.019 0.000 1.178 69 L CA 0.600 55.416 54.840 -0.040 0.000 0.907 69 L CB -0.197 41.834 42.059 -0.047 0.000 1.164 69 L HN -0.763 7.423 8.230 -0.074 0.000 0.482 70 A N 2.614 125.435 122.820 0.001 0.000 2.485 70 A HA 0.550 4.870 4.320 0.000 0.000 0.292 70 A C 0.553 178.149 177.584 0.019 0.000 1.147 70 A CA -1.230 50.811 52.037 0.006 0.000 0.750 70 A CB 3.427 22.430 19.000 0.005 0.000 1.331 70 A HN -0.288 8.142 8.150 0.013 -0.272 0.419 71 M N 0.017 119.626 119.600 0.016 0.000 2.089 71 M HA -0.425 4.066 4.480 0.019 0.000 0.257 71 M C 2.709 179.025 176.300 0.028 0.000 1.071 71 M CA 3.796 59.107 55.300 0.019 0.000 1.096 71 M CB -0.565 32.043 32.600 0.013 0.000 1.330 71 M HN 0.107 8.557 8.290 0.010 -0.154 0.403 72 A N -1.384 121.453 122.820 0.027 0.000 1.883 72 A HA -0.373 3.963 4.320 0.026 0.000 0.217 72 A C 1.434 179.048 177.584 0.051 0.000 1.186 72 A CA 2.867 54.923 52.037 0.032 0.000 0.624 72 A CB -0.851 18.166 19.000 0.028 0.000 0.822 72 A HN 0.260 8.421 8.150 0.022 0.003 0.444 73 D N -4.368 116.074 120.400 0.069 0.000 2.203 73 D HA -0.291 4.434 4.640 0.140 0.000 0.199 73 D C 0.770 177.165 176.300 0.158 0.000 0.997 73 D CA 2.278 56.354 54.000 0.127 0.000 0.863 73 D CB -0.519 40.355 40.800 0.122 0.000 0.928 73 D HN 0.216 8.548 8.370 0.053 0.070 0.458 74 T N 2.908 117.525 114.554 0.106 0.000 2.642 74 T HA -0.339 4.260 4.350 0.129 -0.172 0.258 74 T C -0.105 174.655 174.700 0.100 0.000 1.022 74 T CA 2.764 64.927 62.100 0.104 0.000 1.266 74 T CB -0.524 68.379 68.868 0.058 0.000 0.987 74 T HN -0.573 7.584 8.240 0.075 0.128 0.518 75 G N 5.408 114.302 108.800 0.157 0.000 2.772 75 G HA2 0.208 4.192 3.960 0.041 0.000 0.284 75 G HA3 0.208 4.158 3.960 -0.016 0.000 0.284 75 G C -3.566 171.401 174.900 0.113 0.000 1.217 75 G CA 0.148 45.289 45.100 0.068 0.000 0.831 75 G HN -0.691 7.762 8.290 0.272 0.000 0.523 76 E N 0.421 120.616 120.200 -0.009 0.000 2.165 76 E HA 0.306 4.764 4.350 0.180 0.000 0.266 76 E C -1.817 174.759 176.600 -0.039 0.000 0.889 76 E CA -1.344 55.089 56.400 0.056 0.000 0.756 76 E CB 2.332 32.042 29.700 0.018 0.000 1.131 76 E HN 0.038 8.337 8.360 -0.101 0.000 0.411 77 Y N 5.782 126.113 120.300 0.052 0.000 2.360 77 Y HA 0.210 4.912 4.550 0.080 -0.104 0.337 77 Y C -1.021 174.924 175.900 0.075 0.000 1.039 77 Y CA -0.848 57.305 58.100 0.087 0.000 1.109 77 Y CB 2.462 41.001 38.460 0.131 0.000 1.201 77 Y HN -0.336 8.213 8.280 0.448 0.000 0.458 78 S N 1.689 117.494 115.700 0.175 0.000 2.557 78 S HA 0.324 4.949 4.470 0.005 -0.151 0.291 78 S C -1.298 173.273 174.600 -0.049 0.000 1.116 78 S CA -0.978 57.240 58.200 0.030 0.000 0.992 78 S CB 2.402 65.585 63.200 -0.027 0.000 1.028 78 S HN 0.437 8.845 8.310 0.163 0.000 0.484 79 C N 6.992 126.111 119.300 -0.302 0.000 2.223 79 C HA 0.114 4.269 4.460 -0.508 0.000 0.324 79 C C -1.051 173.673 174.990 -0.443 0.000 1.196 79 C CA -1.641 57.006 59.018 -0.617 0.000 1.628 79 C CB -0.895 26.095 27.740 -1.250 0.000 2.229 79 C HN 0.369 8.390 8.230 -0.349 0.000 0.486 80 V N 8.736 128.574 119.914 -0.127 0.000 2.481 80 V HA 0.266 4.687 4.120 0.270 -0.139 0.286 80 V C -0.176 176.022 176.094 0.174 0.000 1.042 80 V CA 0.141 62.509 62.300 0.113 0.000 0.928 80 V CB 1.516 33.356 31.823 0.029 0.000 0.986 80 V HN -0.159 7.934 8.190 -0.161 0.000 0.462 81 C N 2.302 121.714 119.300 0.186 0.000 3.365 81 C HA 0.580 5.074 4.460 -0.067 -0.074 0.266 81 C C -0.486 174.435 174.990 -0.115 0.000 1.631 81 C CA -2.509 56.449 59.018 -0.100 0.000 1.789 81 C CB 1.311 28.747 27.740 -0.508 0.000 3.088 81 C HN 0.022 8.445 8.230 0.323 0.000 0.547 82 G N 1.833 110.611 108.800 -0.036 0.000 1.876 82 G HA2 -0.188 3.750 3.960 -0.036 0.000 0.059 82 G HA3 -0.188 3.731 3.960 -0.068 0.000 0.059 82 G C -1.124 173.770 174.900 -0.010 0.000 0.755 82 G CA 0.448 45.524 45.100 -0.040 0.000 1.092 82 G HN -0.608 7.694 8.290 0.020 0.000 0.322 83 Q N 0.765 120.558 119.800 -0.011 0.000 2.349 83 Q HA 0.073 4.415 4.340 0.004 0.000 0.209 83 Q C 0.139 176.159 176.000 0.034 0.000 0.920 83 Q CA 1.197 57.003 55.803 0.005 0.000 0.901 83 Q CB 1.283 30.018 28.738 -0.005 0.000 1.021 83 Q HN 0.388 8.639 8.270 -0.032 0.000 0.519 84 E N -1.506 118.732 120.200 0.063 0.000 2.243 84 E HA 0.395 4.798 4.350 0.087 0.000 0.260 84 E C -1.897 174.866 176.600 0.272 0.000 0.985 84 E CA -1.456 55.023 56.400 0.132 0.000 0.858 84 E CB 1.531 31.316 29.700 0.141 0.000 1.210 84 E HN -0.130 8.250 8.360 0.032 0.000 0.411 85 R N -2.740 117.882 120.500 0.203 0.000 2.690 85 R HA 0.363 4.832 4.340 0.002 -0.128 0.269 85 R C -1.727 174.417 176.300 -0.259 0.000 1.037 85 R CA -0.725 55.364 56.100 -0.019 0.000 0.877 85 R CB 2.783 33.060 30.300 -0.039 0.000 1.255 85 R HN 0.165 8.512 8.270 0.129 0.000 0.467 86 T N 0.323 114.517 114.554 -0.599 0.000 2.922 86 T HA 0.314 4.525 4.350 -0.231 0.000 0.281 86 T C -1.878 172.702 174.700 -0.200 0.000 1.005 86 T CA -1.777 60.093 62.100 -0.383 0.000 0.982 86 T CB 1.022 69.594 68.868 -0.494 0.000 1.158 86 T HN -0.032 7.645 8.240 -0.939 0.000 0.566 87 S N -0.653 114.989 115.700 -0.095 0.000 2.543 87 S HA 0.741 5.481 4.470 0.021 -0.258 0.273 87 S C -1.625 172.992 174.600 0.027 0.000 1.152 87 S CA -0.852 57.342 58.200 -0.009 0.000 0.910 87 S CB 3.475 66.671 63.200 -0.006 0.000 1.105 87 S HN 0.052 8.306 8.310 -0.094 0.000 0.465 88 A N 3.982 126.851 122.820 0.081 0.000 2.530 88 A HA 0.361 4.710 4.320 0.048 0.000 0.279 88 A C -1.135 176.511 177.584 0.103 0.000 1.109 88 A CA -0.168 51.913 52.037 0.074 0.000 0.763 88 A CB 2.319 21.358 19.000 0.065 0.000 1.257 88 A HN 0.445 8.670 8.150 0.126 0.000 0.424 89 M N 4.260 123.907 119.600 0.078 0.000 2.290 89 M HA -0.194 4.358 4.480 0.120 0.000 0.356 89 M C -0.725 175.625 176.300 0.084 0.000 1.448 89 M CA 0.757 56.110 55.300 0.089 0.000 0.993 89 M CB -0.312 32.321 32.600 0.055 0.000 1.934 89 M HN 0.349 8.672 8.290 0.056 0.000 0.461 90 L N 7.913 129.213 121.223 0.129 0.000 2.277 90 L HA 0.685 5.179 4.340 0.018 -0.144 0.284 90 L C -1.694 175.219 176.870 0.072 0.000 1.028 90 L CA -1.418 53.467 54.840 0.075 0.000 0.835 90 L CB 1.992 44.086 42.059 0.059 0.000 1.215 90 L HN 0.553 8.899 8.230 0.192 0.000 0.425 91 T N 9.499 124.072 114.554 0.033 0.000 2.767 91 T HA 0.205 4.579 4.350 0.040 0.000 0.284 91 T C -2.154 172.554 174.700 0.014 0.000 0.973 91 T CA -0.165 61.951 62.100 0.027 0.000 0.996 91 T CB 1.335 70.214 68.868 0.018 0.000 0.927 91 T HN 0.843 9.093 8.240 0.017 0.000 0.456 92 V N 8.685 128.611 119.914 0.019 0.000 2.270 92 V HA 0.266 4.608 4.120 -0.002 -0.223 0.263 92 V C -0.604 175.493 176.094 0.005 0.000 1.066 92 V CA -2.509 59.796 62.300 0.008 0.000 0.857 92 V CB -0.736 31.096 31.823 0.015 0.000 1.099 92 V HN -0.285 7.923 8.190 0.029 0.000 0.476 93 R N 6.565 127.065 120.500 -0.000 0.000 2.474 93 R HA -0.188 4.153 4.340 0.002 0.000 0.339 93 R C -0.472 175.827 176.300 -0.001 0.000 1.033 93 R CA -1.142 54.957 56.100 -0.000 0.000 0.997 93 R CB -1.239 29.060 30.300 -0.003 0.000 0.963 93 R HN -0.047 8.221 8.270 -0.004 0.000 0.438 94 A N 5.363 128.183 122.820 0.001 0.000 2.567 94 A HA -0.247 4.225 4.320 0.001 -0.151 0.240 94 A C -0.307 177.278 177.584 0.001 0.000 1.053 94 A CA 0.347 52.385 52.037 0.001 0.000 0.755 94 A CB 0.206 19.207 19.000 0.002 0.000 0.978 94 A HN 0.238 8.389 8.150 0.002 0.000 0.507 95 L N 3.959 125.183 121.223 0.002 0.000 2.483 95 L HA -0.022 4.319 4.340 0.001 0.000 0.275 95 L C -0.648 176.227 176.870 0.009 0.000 1.220 95 L CA -1.081 53.761 54.840 0.003 0.000 0.833 95 L CB -0.254 41.806 42.059 0.003 0.000 1.102 95 L HN -0.338 8.046 8.230 0.001 -0.153 0.490 96 P HA 0.038 4.467 4.420 0.016 0.000 0.268 96 P C -0.877 176.442 177.300 0.030 0.000 1.282 96 P CA -0.428 62.682 63.100 0.018 0.000 0.880 96 P CB -0.726 30.984 31.700 0.017 0.000 0.971 97 I N 3.710 124.303 120.570 0.038 0.000 2.989 97 I HA -0.350 3.851 4.170 0.052 0.000 0.311 97 I C 1.342 177.513 176.117 0.090 0.000 1.221 97 I CA 1.065 62.403 61.300 0.063 0.000 1.449 97 I CB 0.450 38.493 38.000 0.072 0.000 1.325 97 I HN -0.084 8.142 8.210 0.027 0.000 0.557 98 K N 8.814 129.262 120.400 0.079 0.000 3.100 98 K HA 0.038 4.396 4.320 0.063 0.000 0.256 98 K C -0.745 175.906 176.600 0.086 0.000 1.146 98 K CA -0.917 55.409 56.287 0.066 0.000 1.233 98 K CB -1.980 30.536 32.500 0.027 0.000 1.226 98 K HN 0.388 8.677 8.250 0.065 0.000 0.442 99 F N 3.281 123.229 119.950 -0.003 0.000 2.590 99 F HA -0.169 4.356 4.527 -0.003 0.000 0.389 99 F C -0.166 175.632 175.800 -0.003 0.000 1.049 99 F CA 0.072 58.071 58.000 -0.003 0.000 1.199 99 F CB 0.681 39.679 39.000 -0.002 0.000 1.058 99 F HN -0.531 7.813 8.300 0.267 0.116 0.556 100 T N 5.887 120.027 114.554 -0.691 0.000 2.723 100 T HA 0.013 4.201 4.350 -0.271 0.000 0.297 100 T C -1.072 173.188 174.700 -0.732 0.000 0.925 100 T CA -0.911 60.880 62.100 -0.516 0.000 1.030 100 T CB 0.754 69.423 68.868 -0.331 0.000 0.905 100 T HN -0.028 7.779 8.240 -0.722 0.000 0.502 101 E N 6.949 126.957 120.200 -0.320 0.000 2.354 101 E HA 0.010 4.311 4.350 -0.080 0.000 0.269 101 E C -0.125 176.417 176.600 -0.096 0.000 1.036 101 E CA -0.239 56.098 56.400 -0.105 0.000 0.876 101 E CB 0.539 30.290 29.700 0.085 0.000 1.009 101 E HN 0.269 8.532 8.360 -0.161 0.000 0.416 102 S N 2.556 118.230 115.700 -0.043 0.000 2.448 102 S HA 0.124 4.564 4.470 -0.051 0.000 0.320 102 S C -0.378 174.224 174.600 0.003 0.000 1.071 102 S CA -0.527 57.654 58.200 -0.032 0.000 1.113 102 S CB 0.196 63.376 63.200 -0.032 0.000 0.972 102 S HN 0.181 8.499 8.310 0.014 0.000 0.465 103 G N 5.600 114.398 108.800 -0.003 0.000 3.749 103 G HA2 0.210 4.178 3.960 0.013 0.000 0.339 103 G HA3 0.210 4.175 3.960 0.008 0.000 0.339 103 G C -1.491 173.409 174.900 0.000 0.000 1.513 103 G CA -0.702 44.401 45.100 0.006 0.000 1.035 103 G HN 0.175 8.457 8.290 -0.014 0.000 0.480 104 P HA -0.044 4.373 4.420 -0.005 0.000 0.239 104 P C 0.132 177.432 177.300 0.001 0.000 1.184 104 P CA 0.120 63.219 63.100 -0.002 0.000 0.760 104 P CB 0.714 32.413 31.700 -0.001 0.000 0.884 105 S N -3.901 111.801 115.700 0.003 0.000 3.867 105 S HA -0.209 4.264 4.470 0.005 0.000 0.334 105 S C 0.407 175.009 174.600 0.004 0.000 1.069 105 S CA -0.131 58.071 58.200 0.003 0.000 0.977 105 S CB -0.340 62.861 63.200 0.002 0.000 0.889 105 S HN -0.270 7.937 8.310 0.005 0.105 0.484 106 S N -0.308 115.396 115.700 0.005 0.000 2.731 106 S HA 0.225 4.697 4.470 0.004 0.000 0.244 106 S C 0.303 174.907 174.600 0.007 0.000 1.084 106 S CA 1.047 59.251 58.200 0.005 0.000 0.877 106 S CB 1.046 64.249 63.200 0.005 0.000 0.798 106 S HN 0.209 8.523 8.310 0.007 0.000 0.496 107 G N 0.000 108.805 108.800 0.009 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 107 G CA 0.000 45.106 45.100 0.010 0.000 0.502 107 G HN 0.000 8.296 8.290 0.010 0.000 0.925