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 2dle_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAIQ VFDVTAVNIS ATSLTLIWKV SDNESSSNYT YKIHVAGETD DATA SEQUENCE SSNLNVSEPR AVIPGLRSST FYNITVCPVL GDIEGTPGFL QVHTPPVPSG DATA SEQUENCE PSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 0.482 116.182 115.700 -0.001 0.000 2.656 2 S HA 0.227 4.697 4.470 -0.000 0.000 0.273 2 S C -1.318 173.282 174.600 -0.000 0.000 1.168 2 S CA -0.232 57.968 58.200 -0.001 0.000 0.817 2 S CB 2.389 65.588 63.200 -0.002 0.000 1.146 2 S HN -0.187 8.123 8.310 -0.001 0.000 0.475 3 S N 0.329 116.029 115.700 -0.000 0.000 2.750 3 S HA 0.332 4.802 4.470 0.001 0.000 0.276 3 S C -0.902 173.698 174.600 -0.000 0.000 1.165 3 S CA 0.328 58.529 58.200 0.000 0.000 1.047 3 S CB 0.808 64.009 63.200 0.002 0.000 1.056 3 S HN 0.137 8.447 8.310 -0.001 0.000 0.481 4 G N 6.653 115.452 108.800 -0.001 0.000 3.962 4 G HA2 0.014 3.974 3.960 -0.000 0.000 0.147 4 G HA3 0.014 3.973 3.960 -0.002 0.000 0.147 4 G C 0.211 175.111 174.900 -0.001 0.000 1.294 4 G CA 1.236 46.336 45.100 -0.001 0.000 1.011 4 G HN 0.505 8.794 8.290 -0.001 0.000 0.432 5 S N 0.454 116.151 115.700 -0.004 0.000 2.387 5 S HA -0.101 4.367 4.470 -0.002 0.000 0.221 5 S C 0.398 174.995 174.600 -0.005 0.000 1.041 5 S CA 1.417 59.614 58.200 -0.005 0.000 0.959 5 S CB -0.213 62.981 63.200 -0.010 0.000 0.843 5 S HN -0.087 8.220 8.310 -0.005 0.000 0.488 6 S N 1.802 117.497 115.700 -0.008 0.000 2.563 6 S HA -0.174 4.288 4.470 -0.013 0.000 0.294 6 S C 0.244 174.846 174.600 0.003 0.000 1.279 6 S CA 0.756 58.952 58.200 -0.007 0.000 1.069 6 S CB 0.084 63.279 63.200 -0.007 0.000 0.828 6 S HN -0.163 8.142 8.310 -0.009 0.000 0.497 7 G N 3.813 112.619 108.800 0.010 0.000 3.035 7 G HA2 -0.158 3.819 3.960 0.028 0.000 0.214 7 G HA3 -0.158 3.812 3.960 0.017 0.000 0.214 7 G C -1.725 173.191 174.900 0.026 0.000 1.063 7 G CA -0.053 45.059 45.100 0.021 0.000 1.109 7 G HN 0.315 8.609 8.290 0.008 0.000 0.563 8 A N 0.654 123.497 122.820 0.038 0.000 2.594 8 A HA 0.140 4.485 4.320 0.042 0.000 0.296 8 A C -1.543 176.088 177.584 0.078 0.000 1.056 8 A CA -0.591 51.474 52.037 0.046 0.000 0.693 8 A CB 1.898 20.917 19.000 0.032 0.000 1.278 8 A HN -0.261 7.914 8.150 0.042 0.000 0.408 9 I N 1.787 122.411 120.570 0.090 0.000 2.363 9 I HA -0.009 4.278 4.170 0.195 0.000 0.292 9 I C -1.601 174.605 176.117 0.148 0.000 1.075 9 I CA 0.131 61.519 61.300 0.147 0.000 1.333 9 I CB 0.375 38.453 38.000 0.129 0.000 1.415 9 I HN 0.228 8.476 8.210 0.063 0.000 0.502 10 Q N 6.691 126.613 119.800 0.203 0.000 2.323 10 Q HA 0.279 4.711 4.340 0.153 0.000 0.271 10 Q C -1.547 174.653 176.000 0.334 0.000 1.048 10 Q CA -1.227 54.700 55.803 0.206 0.000 0.792 10 Q CB 3.643 32.470 28.738 0.148 0.000 1.280 10 Q HN 0.229 8.644 8.270 0.243 0.000 0.441 11 V N 7.540 127.592 119.914 0.229 0.000 2.372 11 V HA -0.103 4.156 4.120 0.231 0.000 0.261 11 V C -1.104 175.133 176.094 0.237 0.000 1.055 11 V CA 0.923 63.327 62.300 0.174 0.000 0.930 11 V CB -0.681 31.080 31.823 -0.103 0.000 1.031 11 V HN -0.054 8.224 8.190 0.147 0.000 0.479 12 F N 5.500 125.514 119.950 0.107 0.000 2.618 12 F HA 0.460 5.034 4.527 0.079 0.000 0.332 12 F C -1.612 174.259 175.800 0.119 0.000 1.061 12 F CA -2.870 55.186 58.000 0.095 0.000 0.974 12 F CB 2.675 41.722 39.000 0.078 0.000 1.310 12 F HN 0.080 8.433 8.300 0.087 0.000 0.491 13 D N -2.014 118.471 120.400 0.141 0.000 2.947 13 D HA -0.341 4.362 4.640 0.105 0.000 0.224 13 D C -1.976 174.346 176.300 0.037 0.000 1.132 13 D CA 0.853 54.874 54.000 0.036 0.000 0.801 13 D CB -0.275 40.448 40.800 -0.128 0.000 1.097 13 D HN 0.379 8.918 8.370 0.282 0.000 0.431 14 V N -1.121 118.850 119.914 0.095 0.000 2.421 14 V HA 0.137 4.585 4.120 0.203 -0.207 0.271 14 V C -0.160 175.989 176.094 0.093 0.000 1.031 14 V CA 0.724 63.103 62.300 0.131 0.000 1.032 14 V CB -1.246 30.638 31.823 0.103 0.000 1.009 14 V HN -0.089 8.151 8.190 0.111 0.017 0.477 15 T N 6.107 120.706 114.554 0.075 0.000 2.864 15 T HA 0.285 4.664 4.350 0.049 0.000 0.299 15 T C -1.803 172.912 174.700 0.024 0.000 1.166 15 T CA -1.673 60.452 62.100 0.042 0.000 1.007 15 T CB 3.706 72.585 68.868 0.020 0.000 1.219 15 T HN 0.581 8.767 8.240 0.083 0.104 0.506 16 A N 2.859 125.687 122.820 0.012 0.000 2.260 16 A HA 0.382 4.826 4.320 -0.008 -0.129 0.312 16 A C 0.292 177.863 177.584 -0.021 0.000 1.321 16 A CA -1.315 50.718 52.037 -0.005 0.000 0.928 16 A CB 0.279 19.277 19.000 -0.003 0.000 1.158 16 A HN 0.171 8.331 8.150 0.017 0.000 0.542 17 V N 0.368 120.257 119.914 -0.042 0.000 2.515 17 V HA -0.246 3.849 4.120 -0.041 0.000 0.250 17 V C 0.137 176.208 176.094 -0.038 0.000 1.058 17 V CA 1.361 63.632 62.300 -0.048 0.000 1.064 17 V CB 0.267 32.047 31.823 -0.072 0.000 0.675 17 V HN -0.152 8.006 8.190 -0.054 0.000 0.461 18 N N -1.151 117.527 118.700 -0.038 0.000 2.455 18 N HA 0.047 4.772 4.740 -0.025 0.000 0.285 18 N C -2.420 173.072 175.510 -0.032 0.000 1.080 18 N CA -0.116 52.915 53.050 -0.032 0.000 0.932 18 N CB 2.000 40.465 38.487 -0.037 0.000 1.610 18 N HN -0.786 7.549 8.380 -0.042 0.020 0.493 19 I N 3.939 124.495 120.570 -0.024 0.000 2.437 19 I HA 0.142 4.290 4.170 -0.037 0.000 0.279 19 I C -0.932 175.170 176.117 -0.025 0.000 1.028 19 I CA -0.584 60.701 61.300 -0.026 0.000 1.142 19 I CB 0.960 38.952 38.000 -0.014 0.000 1.266 19 I HN 0.313 8.512 8.210 -0.018 0.000 0.461 20 S N 7.384 123.064 115.700 -0.033 0.000 2.694 20 S HA 0.180 4.637 4.470 -0.022 0.000 0.278 20 S C -0.400 174.183 174.600 -0.028 0.000 1.152 20 S CA -1.336 56.847 58.200 -0.028 0.000 1.010 20 S CB 1.941 65.123 63.200 -0.030 0.000 1.104 20 S HN 0.381 8.571 8.310 -0.041 0.095 0.547 21 A N -1.333 121.474 122.820 -0.022 0.000 1.930 21 A HA -0.028 4.282 4.320 -0.017 0.000 0.215 21 A C -0.252 177.325 177.584 -0.013 0.000 1.176 21 A CA 2.240 54.267 52.037 -0.016 0.000 0.632 21 A CB 0.251 19.244 19.000 -0.011 0.000 0.819 21 A HN 0.442 8.580 8.150 -0.020 0.000 0.445 22 T N -9.692 104.849 114.554 -0.021 0.000 3.296 22 T HA 0.144 4.612 4.350 -0.021 -0.130 0.285 22 T C -1.406 173.267 174.700 -0.045 0.000 1.014 22 T CA -0.852 61.232 62.100 -0.026 0.000 0.920 22 T CB 1.023 69.881 68.868 -0.017 0.000 1.143 22 T HN -0.437 7.789 8.240 -0.022 0.000 0.522 23 S N -0.042 115.624 115.700 -0.056 0.000 2.597 23 S HA 0.494 5.191 4.470 -0.084 -0.277 0.274 23 S C -2.306 172.251 174.600 -0.071 0.000 1.132 23 S CA -0.156 58.004 58.200 -0.067 0.000 0.835 23 S CB 2.102 65.272 63.200 -0.050 0.000 1.092 23 S HN -0.645 7.568 8.310 -0.051 0.067 0.457 24 L N -3.472 117.704 121.223 -0.079 0.000 2.641 24 L HA 0.638 5.100 4.340 -0.057 -0.156 0.261 24 L C -1.965 174.867 176.870 -0.063 0.000 0.926 24 L CA 0.340 55.138 54.840 -0.071 0.000 0.917 24 L CB 3.732 45.739 42.059 -0.087 0.000 1.361 24 L HN -0.240 7.941 8.230 -0.082 0.000 0.417 25 T N 7.133 121.654 114.554 -0.055 0.000 2.743 25 T HA 0.322 4.636 4.350 -0.059 0.000 0.293 25 T C -1.519 173.150 174.700 -0.053 0.000 0.945 25 T CA 1.377 63.441 62.100 -0.061 0.000 1.030 25 T CB 0.587 69.411 68.868 -0.073 0.000 0.912 25 T HN 0.500 8.709 8.240 -0.052 0.000 0.483 26 L N 7.794 128.997 121.223 -0.034 0.000 2.334 26 L HA 0.281 4.634 4.340 0.023 0.000 0.275 26 L C -1.775 175.024 176.870 -0.119 0.000 1.036 26 L CA -0.695 54.162 54.840 0.028 0.000 0.807 26 L CB 3.633 45.808 42.059 0.194 0.000 1.231 26 L HN -0.130 7.967 8.230 -0.031 0.114 0.438 27 I N -3.778 116.740 120.570 -0.087 0.000 2.894 27 I HA 0.968 4.804 4.170 -0.871 -0.189 0.302 27 I C -2.379 173.683 176.117 -0.092 0.000 1.188 27 I CA -1.813 59.265 61.300 -0.370 0.000 1.014 27 I CB 4.087 41.911 38.000 -0.294 0.000 1.242 27 I HN 0.489 8.728 8.210 0.049 0.000 0.430 28 W N -1.163 120.001 121.300 -0.226 0.000 3.066 28 W HA 0.733 5.483 4.660 -0.220 -0.222 0.330 28 W C -2.399 173.928 176.519 -0.320 0.000 1.253 28 W CA -1.599 55.593 57.345 -0.257 0.000 1.187 28 W CB 2.433 31.739 29.460 -0.256 0.000 1.434 28 W HN -0.241 7.313 8.180 -1.043 0.000 0.572 29 K N 1.942 122.212 120.400 -0.217 0.000 2.307 29 K HA 0.404 4.536 4.320 -0.314 0.000 0.263 29 K C -1.525 174.734 176.600 -0.569 0.000 0.973 29 K CA -1.510 54.489 56.287 -0.480 0.000 0.846 29 K CB 2.619 34.689 32.500 -0.716 0.000 1.100 29 K HN 0.688 8.705 8.250 -0.221 0.100 0.438 30 V N 5.090 124.919 119.914 -0.142 0.000 2.539 30 V HA 0.095 4.343 4.120 0.214 0.000 0.292 30 V C 0.750 176.997 176.094 0.255 0.000 1.045 30 V CA -0.487 61.892 62.300 0.132 0.000 0.945 30 V CB 1.328 33.291 31.823 0.233 0.000 0.993 30 V HN 0.421 8.546 8.190 -0.109 0.000 0.464 31 S N 6.500 122.502 115.700 0.502 0.000 2.930 31 S HA 0.008 4.759 4.470 0.469 0.000 0.257 31 S C -1.081 173.653 174.600 0.225 0.000 1.208 31 S CA -0.071 58.384 58.200 0.425 0.000 1.233 31 S CB -0.831 62.568 63.200 0.331 0.000 0.900 31 S HN 0.609 9.235 8.310 0.527 0.000 0.472 32 D N -1.111 119.375 120.400 0.144 0.000 2.369 32 D HA 0.154 4.840 4.640 0.077 0.000 0.212 32 D C -1.751 174.500 176.300 -0.081 0.000 1.326 32 D CA 0.560 54.596 54.000 0.060 0.000 0.933 32 D CB 2.981 43.871 40.800 0.151 0.000 1.516 32 D HN -0.555 7.774 8.370 0.128 0.117 0.557 33 N N 1.745 120.420 118.700 -0.042 0.000 2.460 33 N HA -0.071 4.587 4.740 -0.137 0.000 0.193 33 N C 1.300 176.778 175.510 -0.053 0.000 1.080 33 N CA 1.063 54.069 53.050 -0.074 0.000 0.869 33 N CB 0.832 39.297 38.487 -0.037 0.000 1.201 33 N HN -0.001 8.382 8.380 0.004 0.000 0.457 34 E N 1.267 121.459 120.200 -0.014 0.000 2.017 34 E HA -0.234 4.114 4.350 -0.002 0.000 0.193 34 E C -0.069 176.538 176.600 0.011 0.000 0.997 34 E CA 2.559 58.961 56.400 0.003 0.000 0.804 34 E CB -0.197 29.515 29.700 0.019 0.000 0.757 34 E HN 0.375 8.736 8.360 0.000 0.000 0.448 35 S N -0.872 114.848 115.700 0.034 0.000 2.526 35 S HA 0.252 4.760 4.470 0.064 0.000 0.247 35 S C -0.526 174.144 174.600 0.116 0.000 1.076 35 S CA -0.704 57.545 58.200 0.081 0.000 1.105 35 S CB -0.733 62.536 63.200 0.115 0.000 0.793 35 S HN -0.013 8.321 8.310 0.039 0.000 0.458 36 S N 2.332 117.996 115.700 -0.060 0.000 3.227 36 S HA -0.081 3.849 4.470 -0.900 0.000 0.249 36 S C -0.420 174.185 174.600 0.010 0.000 1.322 36 S CA 0.198 58.199 58.200 -0.332 0.000 1.253 36 S CB -0.954 62.016 63.200 -0.383 0.000 1.076 36 S HN -0.455 7.726 8.310 -0.062 0.092 0.471 37 S N 1.580 117.424 115.700 0.241 0.000 2.549 37 S HA 0.095 4.646 4.470 0.134 0.000 0.297 37 S C -0.414 174.328 174.600 0.237 0.000 1.115 37 S CA -0.895 57.419 58.200 0.191 0.000 1.059 37 S CB 1.194 64.457 63.200 0.105 0.000 1.046 37 S HN -0.111 8.262 8.310 0.296 0.115 0.506 38 N N 1.094 119.871 118.700 0.129 0.000 2.741 38 N HA -0.331 4.427 4.740 0.030 0.000 0.250 38 N C -1.625 173.885 175.510 -0.000 0.000 1.115 38 N CA 1.300 54.378 53.050 0.046 0.000 0.724 38 N CB -0.339 38.148 38.487 -0.000 0.000 1.090 38 N HN 0.387 8.829 8.380 0.103 0.000 0.558 39 Y N -2.003 118.241 120.300 -0.093 0.000 2.359 39 Y HA 0.006 4.560 4.550 -0.198 -0.123 0.334 39 Y C -0.333 175.371 175.900 -0.326 0.000 1.058 39 Y CA 1.089 59.066 58.100 -0.205 0.000 1.244 39 Y CB 0.774 39.131 38.460 -0.171 0.000 1.187 39 Y HN -0.398 8.020 8.280 0.290 0.035 0.510 40 T N 2.243 116.574 114.554 -0.372 0.000 2.876 40 T HA 0.634 5.016 4.350 -0.217 -0.162 0.289 40 T C -1.577 172.847 174.700 -0.460 0.000 1.014 40 T CA -1.860 60.049 62.100 -0.318 0.000 0.986 40 T CB 2.495 71.278 68.868 -0.141 0.000 1.021 40 T HN 0.847 8.705 8.240 -0.433 0.122 0.458 41 Y N 1.194 121.558 120.300 0.106 0.000 2.331 41 Y HA 0.391 5.126 4.550 -0.017 -0.195 0.334 41 Y C -0.416 175.484 175.900 0.001 0.000 0.960 41 Y CA -2.000 56.129 58.100 0.048 0.000 1.130 41 Y CB 2.373 40.931 38.460 0.163 0.000 1.164 41 Y HN 1.046 9.275 8.280 0.090 0.104 0.458 42 K N 4.398 124.840 120.400 0.070 0.000 2.250 42 K HA 0.196 4.546 4.320 0.051 0.000 0.280 42 K C -0.740 175.859 176.600 -0.002 0.000 1.098 42 K CA -0.380 55.925 56.287 0.031 0.000 0.916 42 K CB 0.185 32.687 32.500 0.003 0.000 1.209 42 K HN 0.303 8.575 8.250 0.037 0.000 0.461 43 I N 5.385 125.965 120.570 0.017 0.000 2.428 43 I HA -0.022 4.259 4.170 -0.081 -0.160 0.289 43 I C -0.789 175.345 176.117 0.028 0.000 1.019 43 I CA -0.313 60.977 61.300 -0.016 0.000 1.351 43 I CB 1.150 39.150 38.000 0.001 0.000 1.412 43 I HN 0.796 8.934 8.210 0.049 0.102 0.513 44 H N 8.794 127.805 119.070 -0.098 0.000 2.953 44 H HA 0.362 5.015 4.556 -0.033 -0.116 0.290 44 H C -1.437 173.864 175.328 -0.044 0.000 1.113 44 H CA -1.556 54.456 56.048 -0.061 0.000 1.454 44 H CB 1.012 30.737 29.762 -0.061 0.000 1.525 44 H HN -0.082 8.200 8.280 0.004 0.000 0.505 45 V N 5.950 125.719 119.914 -0.241 0.000 2.546 45 V HA 0.006 4.246 4.120 -0.027 -0.136 0.284 45 V C -1.341 174.659 176.094 -0.158 0.000 1.050 45 V CA -0.042 62.180 62.300 -0.130 0.000 0.981 45 V CB 1.217 32.969 31.823 -0.118 0.000 0.990 45 V HN 0.178 8.126 8.190 -0.237 0.100 0.474 46 A N 6.637 129.506 122.820 0.081 0.000 2.466 46 A HA 0.442 4.780 4.320 0.029 0.000 0.291 46 A C -0.892 176.809 177.584 0.195 0.000 1.234 46 A CA -1.328 50.780 52.037 0.118 0.000 0.752 46 A CB 1.518 20.639 19.000 0.201 0.000 1.153 46 A HN 0.087 8.347 8.150 0.183 0.000 0.458 47 G N 2.784 111.683 108.800 0.165 0.000 2.975 47 G HA2 0.172 3.971 3.960 -0.268 0.000 0.159 47 G HA3 0.172 4.171 3.960 0.066 0.000 0.159 47 G C -0.644 174.234 174.900 -0.038 0.000 1.525 47 G CA -0.557 44.539 45.100 -0.008 0.000 1.075 47 G HN -0.277 8.101 8.290 0.147 0.000 0.574 48 E N -0.407 119.757 120.200 -0.061 0.000 2.306 48 E HA 0.034 4.377 4.350 -0.011 0.000 0.201 48 E C 1.167 177.768 176.600 0.001 0.000 0.874 48 E CA 1.696 58.079 56.400 -0.028 0.000 0.972 48 E CB 0.275 29.947 29.700 -0.047 0.000 0.957 48 E HN 0.348 8.660 8.360 -0.079 0.000 0.492 49 T N -2.796 111.762 114.554 0.007 0.000 2.894 49 T HA 0.018 4.375 4.350 0.013 0.000 0.258 49 T C 0.262 174.977 174.700 0.025 0.000 1.043 49 T CA 0.708 62.818 62.100 0.017 0.000 1.141 49 T CB 0.419 69.299 68.868 0.019 0.000 0.873 49 T HN -0.420 7.821 8.240 0.002 0.000 0.449 50 D N -1.145 119.277 120.400 0.036 0.000 2.626 50 D HA 0.266 4.923 4.640 0.030 0.000 0.278 50 D C -1.967 174.358 176.300 0.042 0.000 1.211 50 D CA -0.955 53.065 54.000 0.034 0.000 0.903 50 D CB 2.411 43.227 40.800 0.028 0.000 1.408 50 D HN -0.456 7.941 8.370 0.045 0.000 0.454 51 S N 0.232 115.939 115.700 0.012 0.000 2.648 51 S HA 0.610 5.111 4.470 0.002 -0.030 0.305 51 S C -1.240 173.316 174.600 -0.073 0.000 1.094 51 S CA -0.864 57.314 58.200 -0.037 0.000 0.983 51 S CB 2.622 65.766 63.200 -0.092 0.000 1.101 51 S HN 0.081 8.396 8.310 0.008 0.000 0.514 52 S N -0.366 115.254 115.700 -0.133 0.000 2.732 52 S HA 0.321 4.742 4.470 -0.081 0.000 0.293 52 S C -2.266 172.233 174.600 -0.168 0.000 1.159 52 S CA -1.184 56.947 58.200 -0.114 0.000 0.847 52 S CB 2.298 65.451 63.200 -0.077 0.000 1.169 52 S HN 0.678 8.753 8.310 -0.174 0.131 0.501 53 N N -0.748 117.897 118.700 -0.091 0.000 2.935 53 N HA 0.300 5.112 4.740 -0.067 -0.112 0.248 53 N C -2.050 173.449 175.510 -0.017 0.000 1.276 53 N CA -0.077 52.940 53.050 -0.055 0.000 0.906 53 N CB 2.497 40.972 38.487 -0.020 0.000 1.564 53 N HN 0.049 8.390 8.380 -0.064 0.000 0.500 54 L N -5.236 115.990 121.223 0.005 0.000 2.545 54 L HA 0.470 4.822 4.340 0.020 0.000 0.258 54 L C -2.424 174.478 176.870 0.053 0.000 0.942 54 L CA -0.032 54.822 54.840 0.024 0.000 0.855 54 L CB 3.650 45.720 42.059 0.019 0.000 1.374 54 L HN 0.432 8.556 8.230 0.010 0.111 0.411 55 N N 1.888 120.623 118.700 0.058 0.000 2.372 55 N HA 0.886 5.940 4.740 0.104 -0.252 0.291 55 N C -1.001 174.574 175.510 0.107 0.000 1.024 55 N CA -1.324 51.775 53.050 0.082 0.000 0.873 55 N CB 2.111 40.627 38.487 0.050 0.000 1.206 55 N HN -0.363 8.044 8.380 0.044 0.000 0.486 56 V N -1.813 118.210 119.914 0.182 0.000 3.141 56 V HA 0.497 4.696 4.120 0.132 0.000 0.312 56 V C -1.198 175.045 176.094 0.250 0.000 1.157 56 V CA -2.922 59.500 62.300 0.204 0.000 1.041 56 V CB 3.408 35.373 31.823 0.236 0.000 1.071 56 V HN 0.146 8.477 8.190 0.234 0.000 0.441 57 S N -0.574 115.250 115.700 0.207 0.000 2.539 57 S HA 0.189 4.894 4.470 0.112 -0.168 0.221 57 S C -0.439 174.341 174.600 0.299 0.000 0.987 57 S CA 0.016 58.323 58.200 0.178 0.000 0.929 57 S CB 0.403 63.660 63.200 0.096 0.000 0.832 57 S HN 0.211 8.619 8.310 0.162 0.000 0.492 58 E N -0.384 120.016 120.200 0.334 0.000 2.222 58 E HA 0.335 4.821 4.350 0.226 0.000 0.267 58 E C -2.092 174.583 176.600 0.126 0.000 0.963 58 E CA -3.342 53.188 56.400 0.216 0.000 0.837 58 E CB 0.329 30.037 29.700 0.013 0.000 1.183 58 E HN -0.465 8.019 8.360 0.293 0.052 0.403 59 P HA -0.030 3.492 4.420 -1.497 0.000 0.239 59 P C -1.674 174.307 177.300 -2.198 0.000 1.184 59 P CA 0.786 63.101 63.100 -1.308 0.000 0.760 59 P CB 0.479 31.637 31.700 -0.903 0.000 0.884 60 R N -4.563 115.286 120.500 -1.084 0.000 2.807 60 R HA 0.690 4.521 4.340 -1.179 -0.199 0.276 60 R C -2.134 173.975 176.300 -0.319 0.000 0.979 60 R CA -2.285 53.325 56.100 -0.816 0.000 0.928 60 R CB 3.661 33.684 30.300 -0.462 0.000 1.191 60 R HN -0.688 7.117 8.270 -0.581 0.117 0.471 61 A N 0.892 123.633 122.820 -0.132 0.000 2.513 61 A HA 0.090 4.415 4.320 0.009 0.000 0.285 61 A C -2.159 175.432 177.584 0.011 0.000 1.047 61 A CA -0.055 52.004 52.037 0.036 0.000 0.864 61 A CB 2.900 22.025 19.000 0.209 0.000 1.373 61 A HN 0.366 8.409 8.150 -0.179 0.000 0.403 62 V N 5.275 125.176 119.914 -0.022 0.000 2.607 62 V HA 0.613 4.932 4.120 -0.044 -0.226 0.289 62 V C -1.375 174.693 176.094 -0.044 0.000 1.053 62 V CA -1.990 60.287 62.300 -0.039 0.000 0.996 62 V CB 2.020 33.815 31.823 -0.047 0.000 0.995 62 V HN 0.269 8.444 8.190 -0.024 0.000 0.476 63 I N 7.939 128.465 120.570 -0.073 0.000 2.347 63 I HA 0.412 4.534 4.170 -0.081 0.000 0.283 63 I C -1.494 174.561 176.117 -0.104 0.000 1.058 63 I CA -4.081 57.157 61.300 -0.102 0.000 1.202 63 I CB -0.517 37.381 38.000 -0.170 0.000 1.386 63 I HN 0.569 8.732 8.210 -0.079 0.000 0.475 64 P HA 0.080 4.465 4.420 -0.057 0.000 0.275 64 P C 0.494 177.755 177.300 -0.065 0.000 1.270 64 P CA -0.302 62.761 63.100 -0.061 0.000 0.791 64 P CB 0.919 32.594 31.700 -0.042 0.000 1.089 65 G N -1.230 107.543 108.800 -0.045 0.000 2.357 65 G HA2 -0.372 3.574 3.960 -0.022 0.000 0.282 65 G HA3 -0.372 3.572 3.960 -0.026 0.000 0.282 65 G C -0.842 174.033 174.900 -0.042 0.000 0.910 65 G CA 0.567 45.648 45.100 -0.033 0.000 1.267 65 G HN 0.080 8.347 8.290 -0.038 0.000 0.476 66 L N -1.796 119.395 121.223 -0.053 0.000 2.376 66 L HA 0.170 4.453 4.340 -0.096 0.000 0.267 66 L C -0.120 176.773 176.870 0.038 0.000 1.035 66 L CA -1.089 53.711 54.840 -0.066 0.000 0.800 66 L CB 2.301 44.272 42.059 -0.147 0.000 1.290 66 L HN -0.794 7.271 8.230 -0.049 0.137 0.462 67 R N 0.138 120.734 120.500 0.159 0.000 2.664 67 R HA 0.243 4.635 4.340 0.086 0.000 0.286 67 R C -1.296 175.080 176.300 0.128 0.000 0.967 67 R CA -1.635 54.559 56.100 0.157 0.000 0.933 67 R CB 2.319 32.732 30.300 0.189 0.000 1.146 67 R HN 0.119 8.540 8.270 0.253 0.000 0.468 68 S N 3.853 119.583 115.700 0.048 0.000 2.554 68 S HA 0.140 4.607 4.470 -0.006 0.000 0.278 68 S C -0.093 174.491 174.600 -0.027 0.000 1.242 68 S CA 0.064 58.265 58.200 0.002 0.000 1.051 68 S CB 1.336 64.531 63.200 -0.008 0.000 0.986 68 S HN 0.390 8.724 8.310 0.039 0.000 0.502 69 S N 1.614 117.254 115.700 -0.100 0.000 3.797 69 S HA -0.333 3.984 4.470 -0.254 0.000 0.374 69 S C -1.517 173.044 174.600 -0.064 0.000 0.970 69 S CA 1.448 59.577 58.200 -0.119 0.000 1.177 69 S CB -0.979 62.201 63.200 -0.032 0.000 0.891 69 S HN 0.573 8.694 8.310 -0.142 0.104 0.491 70 T N 0.183 114.682 114.554 -0.092 0.000 3.041 70 T HA 0.244 4.597 4.350 0.005 0.000 0.321 70 T C -1.711 172.954 174.700 -0.058 0.000 1.184 70 T CA -0.579 61.479 62.100 -0.069 0.000 1.050 70 T CB 2.764 71.529 68.868 -0.172 0.000 1.159 70 T HN -0.474 7.674 8.240 -0.155 0.000 0.469 71 F N 6.142 126.022 119.950 -0.116 0.000 2.471 71 F HA 0.022 4.635 4.527 0.142 0.000 0.353 71 F C -1.560 174.101 175.800 -0.233 0.000 1.113 71 F CA 1.045 59.029 58.000 -0.027 0.000 1.262 71 F CB 1.124 40.139 39.000 0.023 0.000 1.146 71 F HN 0.385 8.795 8.300 0.183 0.000 0.578 72 Y N 3.747 123.900 120.300 -0.246 0.000 2.492 72 Y HA 0.260 4.832 4.550 0.037 0.000 0.346 72 Y C -1.584 174.246 175.900 -0.117 0.000 0.997 72 Y CA -1.132 56.909 58.100 -0.098 0.000 1.025 72 Y CB 4.585 42.984 38.460 -0.102 0.000 1.263 72 Y HN -0.308 7.586 8.280 -0.643 0.000 0.454 73 N N 2.126 120.973 118.700 0.245 0.000 2.569 73 N HA 0.317 5.168 4.740 0.185 0.000 0.254 73 N C -1.613 173.989 175.510 0.153 0.000 1.004 73 N CA -0.058 53.131 53.050 0.231 0.000 0.904 73 N CB 2.186 40.882 38.487 0.348 0.000 1.165 73 N HN 0.004 8.577 8.380 0.320 0.000 0.513 74 I N 5.006 125.598 120.570 0.036 0.000 2.385 74 I HA 0.164 4.468 4.170 -0.042 -0.159 0.294 74 I C -0.925 175.000 176.117 -0.319 0.000 0.988 74 I CA -0.447 60.803 61.300 -0.083 0.000 1.265 74 I CB 2.391 40.343 38.000 -0.080 0.000 1.388 74 I HN -0.323 7.914 8.210 0.044 0.000 0.480 75 T N 8.992 123.315 114.554 -0.385 0.000 2.934 75 T HA 0.322 4.242 4.350 -0.989 -0.163 0.328 75 T C -0.818 173.628 174.700 -0.423 0.000 1.068 75 T CA -0.652 61.032 62.100 -0.694 0.000 1.018 75 T CB 0.913 69.281 68.868 -0.833 0.000 1.009 75 T HN -0.109 8.016 8.240 -0.192 0.000 0.471 76 V N 8.363 127.992 119.914 -0.475 0.000 2.353 76 V HA -0.033 3.975 4.120 -0.397 -0.125 0.264 76 V C -1.329 174.544 176.094 -0.367 0.000 1.049 76 V CA 0.138 62.124 62.300 -0.523 0.000 0.896 76 V CB 0.432 31.604 31.823 -1.086 0.000 1.025 76 V HN 0.613 8.498 8.190 -0.509 0.000 0.475 77 C N 8.810 127.992 119.300 -0.198 0.000 2.255 77 C HA 0.395 4.795 4.460 -0.100 0.000 0.326 77 C C -1.899 173.079 174.990 -0.021 0.000 1.258 77 C CA -3.495 55.464 59.018 -0.098 0.000 1.676 77 C CB 2.175 29.869 27.740 -0.076 0.000 2.314 77 C HN 0.276 8.406 8.230 -0.167 0.000 0.509 78 P HA 0.183 4.746 4.420 0.050 -0.113 0.271 78 P C -1.738 175.494 177.300 -0.113 0.000 1.218 78 P CA -0.122 62.996 63.100 0.029 0.000 0.780 78 P CB 0.890 32.672 31.700 0.137 0.000 0.901 79 V N 1.133 120.895 119.914 -0.254 0.000 2.610 79 V HA 0.235 4.381 4.120 -0.212 -0.154 0.288 79 V C -1.083 174.770 176.094 -0.401 0.000 1.055 79 V CA -0.312 61.833 62.300 -0.258 0.000 0.902 79 V CB 2.635 34.357 31.823 -0.168 0.000 1.030 79 V HN 0.392 8.361 8.190 -0.368 0.000 0.448 80 L N 9.503 130.436 121.223 -0.483 0.000 2.873 80 L HA 0.141 4.183 4.340 -0.732 -0.141 0.236 80 L C 0.673 177.378 176.870 -0.276 0.000 1.375 80 L CA -0.574 53.918 54.840 -0.581 0.000 1.239 80 L CB -1.589 40.059 42.059 -0.686 0.000 1.603 80 L HN 0.597 8.592 8.230 -0.390 0.000 0.430 81 G N 2.139 110.818 108.800 -0.201 0.000 5.064 81 G HA2 -0.375 3.604 3.960 -0.097 0.000 0.277 81 G HA3 -0.375 3.518 3.960 -0.100 0.007 0.277 81 G C -0.548 174.295 174.900 -0.095 0.000 1.580 81 G CA 0.746 45.776 45.100 -0.118 0.000 1.109 81 G HN -0.117 7.948 8.290 -0.223 0.092 0.695 82 D N 0.107 120.454 120.400 -0.088 0.000 2.593 82 D HA 0.056 4.660 4.640 -0.060 0.000 0.241 82 D C -0.786 175.472 176.300 -0.070 0.000 1.257 82 D CA -0.321 53.639 54.000 -0.066 0.000 0.828 82 D CB 0.061 40.833 40.800 -0.046 0.000 1.049 82 D HN -0.200 8.114 8.370 -0.094 0.000 0.490 83 I N 0.028 120.540 120.570 -0.097 0.000 2.957 83 I HA 0.250 4.381 4.170 -0.064 0.000 0.310 83 I C -1.486 174.577 176.117 -0.091 0.000 1.063 83 I CA -1.794 59.451 61.300 -0.091 0.000 1.033 83 I CB 3.068 41.002 38.000 -0.111 0.000 1.230 83 I HN -0.785 7.279 8.210 -0.125 0.071 0.447 84 E N 0.950 121.112 120.200 -0.064 0.000 2.281 84 E HA 0.323 4.635 4.350 -0.065 0.000 0.266 84 E C -0.976 175.607 176.600 -0.028 0.000 0.893 84 E CA -0.746 55.624 56.400 -0.050 0.000 0.798 84 E CB 2.696 32.374 29.700 -0.035 0.000 1.245 84 E HN 0.171 8.500 8.360 -0.052 0.000 0.410 85 G N 3.046 111.835 108.800 -0.019 0.000 2.849 85 G HA2 0.591 4.560 3.960 0.015 0.000 0.174 85 G HA3 0.591 4.749 3.960 0.032 -0.178 0.174 85 G C -0.998 173.916 174.900 0.024 0.000 1.370 85 G CA -0.623 44.485 45.100 0.014 0.000 1.040 85 G HN -0.127 8.144 8.290 -0.033 0.000 0.582 86 T N 3.743 118.325 114.554 0.046 0.000 2.799 86 T HA 0.443 4.821 4.350 0.047 0.000 0.286 86 T C -1.814 172.913 174.700 0.044 0.000 0.973 86 T CA -1.232 60.900 62.100 0.053 0.000 1.035 86 T CB 0.988 69.897 68.868 0.069 0.000 0.932 86 T HN -0.412 7.867 8.240 0.064 0.000 0.469 87 P HA 0.000 4.533 4.420 -0.087 -0.165 0.271 87 P C -0.646 176.668 177.300 0.025 0.000 1.226 87 P CA -0.650 62.444 63.100 -0.010 0.000 0.765 87 P CB 0.147 31.862 31.700 0.024 0.000 0.835 88 G N 2.533 111.263 108.800 -0.117 0.000 2.338 88 G HA2 0.259 4.264 3.960 0.075 0.000 0.295 88 G HA3 0.259 4.138 3.960 -0.134 0.000 0.295 88 G C -1.909 172.916 174.900 -0.126 0.000 1.132 88 G CA -0.618 44.443 45.100 -0.065 0.000 0.922 88 G HN 0.562 8.609 8.290 -0.221 0.110 0.427 89 F N 5.396 125.336 119.950 -0.017 0.000 2.399 89 F HA 0.699 5.416 4.527 -0.004 -0.192 0.334 89 F C 0.334 176.146 175.800 0.021 0.000 1.097 89 F CA -0.218 57.785 58.000 0.006 0.000 1.076 89 F CB 2.755 41.771 39.000 0.027 0.000 1.162 89 F HN -0.092 8.410 8.300 0.337 0.000 0.495 90 L N 4.245 125.568 121.223 0.168 0.000 2.580 90 L HA 0.459 4.881 4.340 0.137 0.000 0.266 90 L C -1.850 175.072 176.870 0.086 0.000 0.955 90 L CA -0.006 54.903 54.840 0.115 0.000 0.886 90 L CB 3.806 45.902 42.059 0.063 0.000 1.263 90 L HN 0.168 8.474 8.230 0.125 0.000 0.406 91 Q N 5.620 125.472 119.800 0.088 0.000 2.296 91 Q HA 0.148 4.439 4.340 -0.081 0.000 0.262 91 Q C -0.476 175.458 176.000 -0.110 0.000 0.981 91 Q CA 0.557 56.345 55.803 -0.025 0.000 0.905 91 Q CB 0.650 29.457 28.738 0.115 0.000 1.186 91 Q HN 0.196 8.538 8.270 0.120 0.000 0.399 92 V N 0.744 120.515 119.914 -0.239 0.000 2.769 92 V HA 0.396 4.488 4.120 -0.047 0.000 0.312 92 V C -2.230 173.779 176.094 -0.142 0.000 1.061 92 V CA -2.668 59.558 62.300 -0.123 0.000 0.931 92 V CB 2.980 34.770 31.823 -0.054 0.000 1.010 92 V HN -0.124 7.850 8.190 -0.360 0.000 0.433 93 H N 5.827 124.833 119.070 -0.106 0.000 2.991 93 H HA 0.333 4.853 4.556 -0.060 0.000 0.304 93 H C -0.384 174.958 175.328 0.024 0.000 1.040 93 H CA -1.512 54.516 56.048 -0.033 0.000 1.410 93 H CB 1.248 31.030 29.762 0.034 0.000 1.529 93 H HN 0.180 8.510 8.280 0.083 0.000 0.509 94 T N 5.629 120.078 114.554 -0.175 0.000 2.940 94 T HA 0.201 4.514 4.350 -0.062 0.000 0.309 94 T C -1.149 173.420 174.700 -0.219 0.000 1.056 94 T CA -1.159 60.864 62.100 -0.129 0.000 1.137 94 T CB 0.033 68.884 68.868 -0.029 0.000 0.976 94 T HN -0.246 7.926 8.240 -0.114 0.000 0.547 95 P HA 0.169 4.559 4.420 -0.049 0.000 0.272 95 P C -1.675 175.590 177.300 -0.058 0.000 1.230 95 P CA -1.724 61.340 63.100 -0.060 0.000 0.788 95 P CB -0.652 31.037 31.700 -0.018 0.000 0.949 96 P HA -0.035 4.371 4.420 -0.024 0.000 0.271 96 P C -0.892 176.404 177.300 -0.007 0.000 1.226 96 P CA -0.651 62.440 63.100 -0.014 0.000 0.765 96 P CB 0.513 32.219 31.700 0.009 0.000 0.835 97 V N 5.287 125.197 119.914 -0.006 0.000 2.479 97 V HA -0.028 4.089 4.120 -0.004 0.000 0.281 97 V C -0.612 175.483 176.094 0.001 0.000 1.031 97 V CA -2.091 60.207 62.300 -0.002 0.000 1.038 97 V CB 0.803 32.626 31.823 -0.001 0.000 0.981 97 V HN 0.079 8.264 8.190 -0.008 0.000 0.478 98 P HA 0.144 4.566 4.420 0.005 0.000 0.239 98 P C -1.562 175.740 177.300 0.003 0.000 1.184 98 P CA 0.554 63.656 63.100 0.003 0.000 0.760 98 P CB 0.479 32.181 31.700 0.002 0.000 0.884 99 S N 0.216 115.917 115.700 0.003 0.000 2.473 99 S HA 0.144 4.616 4.470 0.003 0.000 0.307 99 S C -0.864 173.739 174.600 0.004 0.000 1.094 99 S CA -0.147 58.055 58.200 0.003 0.000 1.070 99 S CB 1.996 65.197 63.200 0.002 0.000 1.019 99 S HN -0.581 7.619 8.310 0.002 0.111 0.480 100 G N 2.169 110.972 108.800 0.004 0.000 2.513 100 G HA2 0.413 4.377 3.960 0.005 0.000 0.317 100 G HA3 0.413 4.377 3.960 0.005 0.000 0.317 100 G C -2.315 172.588 174.900 0.004 0.000 1.277 100 G CA -1.959 43.144 45.100 0.005 0.000 0.955 100 G HN -0.090 8.203 8.290 0.004 0.000 0.484 101 P HA 0.092 4.515 4.420 0.004 0.000 0.271 101 P C -0.805 176.497 177.300 0.004 0.000 1.220 101 P CA -0.263 62.840 63.100 0.004 0.000 0.768 101 P CB 0.932 32.635 31.700 0.005 0.000 0.848 102 S N 3.363 119.065 115.700 0.004 0.000 2.448 102 S HA 0.167 4.639 4.470 0.004 0.000 0.320 102 S C 0.125 174.727 174.600 0.003 0.000 1.071 102 S CA -0.891 57.311 58.200 0.003 0.000 1.113 102 S CB 0.730 63.932 63.200 0.003 0.000 0.972 102 S HN 0.069 8.381 8.310 0.003 0.000 0.465 103 S N 5.032 120.734 115.700 0.003 0.000 2.400 103 S HA 0.074 4.546 4.470 0.003 0.000 0.295 103 S C 0.247 174.848 174.600 0.003 0.000 1.113 103 S CA -0.231 57.971 58.200 0.003 0.000 1.064 103 S CB 0.113 63.315 63.200 0.003 0.000 0.990 103 S HN 0.517 8.829 8.310 0.004 0.000 0.502 104 G N 0.000 108.802 108.800 0.003 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 104 G CA 0.000 45.101 45.100 0.002 0.000 0.502 104 G HN 0.000 8.292 8.290 0.003 0.000 0.925