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 1udl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQKG WFPASHVKLL GPSSERATPA FHPVCQVIAM YDYAANNEDE DATA SEQUENCE LSFSKGQLIN VMNKDDPDWW QGEINGVTGL FPSNYVKMTT DSSGPSSG 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 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 0.245 115.941 115.700 -0.007 0.000 2.697 2 S HA 0.321 4.790 4.470 -0.002 0.000 0.289 2 S C -1.454 173.144 174.600 -0.003 0.000 1.149 2 S CA -0.523 57.675 58.200 -0.003 0.000 0.850 2 S CB 2.156 65.355 63.200 -0.002 0.000 1.151 2 S HN -0.180 8.125 8.310 -0.009 0.000 0.491 3 S N 1.097 116.798 115.700 0.002 0.000 2.509 3 S HA 0.035 4.508 4.470 0.006 0.000 0.287 3 S C 0.709 175.310 174.600 0.001 0.000 1.248 3 S CA 0.497 58.700 58.200 0.005 0.000 1.089 3 S CB 0.248 63.454 63.200 0.010 0.000 0.900 3 S HN 0.161 8.473 8.310 0.003 0.000 0.496 4 G N 3.693 112.492 108.800 -0.002 0.000 2.437 4 G HA2 -0.105 3.851 3.960 -0.007 0.000 0.212 4 G HA3 -0.105 3.848 3.960 -0.013 0.000 0.212 4 G C 0.255 175.154 174.900 -0.002 0.000 1.174 4 G CA 0.343 45.439 45.100 -0.006 0.000 0.811 4 G HN 0.501 8.789 8.290 -0.003 0.000 0.537 5 S N 0.143 115.845 115.700 0.003 0.000 2.500 5 S HA 0.338 4.811 4.470 0.005 0.000 0.301 5 S C -0.233 174.379 174.600 0.019 0.000 1.092 5 S CA -0.670 57.535 58.200 0.009 0.000 1.030 5 S CB 1.052 64.258 63.200 0.010 0.000 1.031 5 S HN -0.464 7.848 8.310 0.005 0.000 0.483 6 S N 5.189 120.900 115.700 0.017 0.000 2.931 6 S HA 0.052 4.538 4.470 0.027 0.000 0.251 6 S C 1.390 176.002 174.600 0.020 0.000 1.078 6 S CA 0.452 58.664 58.200 0.020 0.000 0.835 6 S CB 0.271 63.480 63.200 0.014 0.000 0.798 6 S HN 0.182 8.499 8.310 0.013 0.000 0.495 7 G N 3.004 111.812 108.800 0.014 0.000 2.421 7 G HA2 -0.266 3.700 3.960 0.011 0.000 0.216 7 G HA3 -0.266 3.699 3.960 0.009 0.000 0.216 7 G C -0.543 174.367 174.900 0.017 0.000 1.171 7 G CA 0.252 45.359 45.100 0.012 0.000 0.775 7 G HN -0.080 8.217 8.290 0.012 0.000 0.543 8 Q N 2.479 122.291 119.800 0.020 0.000 2.307 8 Q HA 0.016 4.370 4.340 0.024 0.000 0.259 8 Q C -0.139 175.890 176.000 0.048 0.000 0.998 8 Q CA -0.176 55.644 55.803 0.028 0.000 0.923 8 Q CB 0.400 29.151 28.738 0.022 0.000 1.196 8 Q HN -0.183 8.097 8.270 0.017 0.000 0.416 9 K N 6.905 127.339 120.400 0.056 0.000 3.010 9 K HA 0.285 4.672 4.320 0.112 0.000 0.211 9 K C -0.144 176.534 176.600 0.129 0.000 1.146 9 K CA -0.681 55.661 56.287 0.091 0.000 1.070 9 K CB -1.062 31.473 32.500 0.058 0.000 0.908 9 K HN 0.491 8.766 8.250 0.041 0.000 0.463 10 G N 1.145 110.025 108.800 0.133 0.000 2.514 10 G HA2 -0.305 3.728 3.960 0.122 0.000 0.217 10 G HA3 -0.305 3.738 3.960 0.139 0.000 0.217 10 G C -0.505 174.563 174.900 0.279 0.000 1.198 10 G CA 0.919 46.116 45.100 0.162 0.000 0.780 10 G HN 0.245 8.534 8.290 0.104 0.064 0.565 11 W N 0.680 122.044 121.300 0.107 0.000 2.433 11 W HA 0.094 4.847 4.660 0.154 0.000 0.315 11 W C -1.792 174.839 176.519 0.186 0.000 1.087 11 W CA -1.159 56.254 57.345 0.113 0.000 1.205 11 W CB 0.943 30.401 29.460 -0.003 0.000 1.288 11 W HN -0.638 7.756 8.180 0.356 0.000 0.504 12 F N 4.592 124.411 119.950 -0.217 0.000 2.540 12 F HA 0.403 5.007 4.527 0.129 0.000 0.317 12 F C -2.756 172.974 175.800 -0.116 0.000 1.104 12 F CA -4.537 53.430 58.000 -0.054 0.000 0.913 12 F CB 0.155 39.109 39.000 -0.077 0.000 1.170 12 F HN -0.257 7.598 8.300 -0.742 0.000 0.450 13 P HA -0.001 4.491 4.420 0.119 0.000 0.275 13 P C -1.673 175.630 177.300 0.004 0.000 1.270 13 P CA -0.600 62.548 63.100 0.081 0.000 0.791 13 P CB 1.091 32.888 31.700 0.162 0.000 1.089 14 A N -2.625 120.203 122.820 0.014 0.000 2.705 14 A HA 0.110 4.466 4.320 0.060 0.000 0.294 14 A C -1.509 176.111 177.584 0.059 0.000 1.039 14 A CA -0.300 51.749 52.037 0.019 0.000 1.005 14 A CB 0.024 18.992 19.000 -0.054 0.000 1.192 14 A HN -0.002 8.174 8.150 0.044 0.000 0.513 15 S N -0.848 114.908 115.700 0.094 0.000 2.437 15 S HA 0.200 4.728 4.470 0.097 0.000 0.305 15 S C -1.142 173.543 174.600 0.141 0.000 1.109 15 S CA -0.317 57.947 58.200 0.107 0.000 1.099 15 S CB 0.815 64.075 63.200 0.100 0.000 1.004 15 S HN -0.390 7.982 8.310 0.103 0.000 0.475 16 H N 6.307 125.402 119.070 0.042 0.000 2.488 16 H HA 0.168 4.748 4.556 0.041 0.000 0.322 16 H C -0.851 174.502 175.328 0.041 0.000 1.078 16 H CA -0.345 55.726 56.048 0.038 0.000 1.260 16 H CB 0.758 30.535 29.762 0.026 0.000 1.425 16 H HN 0.245 8.640 8.280 0.193 0.000 0.471 17 V N 7.218 126.859 119.914 -0.454 0.000 2.347 17 V HA 0.077 4.034 4.120 -0.271 0.000 0.280 17 V C -0.447 175.333 176.094 -0.523 0.000 1.021 17 V CA -0.184 61.894 62.300 -0.370 0.000 0.847 17 V CB 1.181 32.918 31.823 -0.143 0.000 0.990 17 V HN 0.371 8.387 8.190 -0.291 0.000 0.444 18 K N 7.366 127.531 120.400 -0.390 0.000 2.726 18 K HA 0.143 4.348 4.320 -0.192 0.000 0.209 18 K C -1.304 175.246 176.600 -0.084 0.000 1.082 18 K CA -0.154 56.007 56.287 -0.210 0.000 1.081 18 K CB 0.158 32.604 32.500 -0.090 0.000 0.830 18 K HN 0.327 8.404 8.250 -0.288 0.000 0.470 19 L N 1.509 122.685 121.223 -0.079 0.000 2.292 19 L HA 0.198 4.521 4.340 -0.028 0.000 0.284 19 L C -0.498 176.356 176.870 -0.026 0.000 1.065 19 L CA -0.513 54.303 54.840 -0.039 0.000 0.806 19 L CB 0.187 42.226 42.059 -0.033 0.000 1.175 19 L HN -0.456 7.639 8.230 -0.108 0.070 0.431 20 L N 0.998 122.213 121.223 -0.014 0.000 2.296 20 L HA 0.397 4.732 4.340 -0.008 0.000 0.286 20 L C 0.318 177.185 176.870 -0.005 0.000 1.023 20 L CA -0.191 54.645 54.840 -0.007 0.000 0.812 20 L CB 0.895 42.953 42.059 -0.002 0.000 1.223 20 L HN 0.058 8.282 8.230 -0.011 0.000 0.421 21 G N 3.106 111.903 108.800 -0.004 0.000 2.500 21 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.209 21 G HA3 -0.106 3.852 3.960 -0.002 0.000 0.209 21 G C -2.340 172.558 174.900 -0.003 0.000 1.283 21 G CA -0.928 44.170 45.100 -0.003 0.000 0.960 21 G HN 0.032 8.319 8.290 -0.004 0.000 0.528 22 P HA 0.000 4.419 4.420 -0.002 0.000 0.267 22 P C -1.381 175.917 177.300 -0.003 0.000 1.328 22 P CA -0.151 62.948 63.100 -0.002 0.000 0.990 22 P CB -0.505 31.194 31.700 -0.001 0.000 1.168 23 S N 5.702 121.399 115.700 -0.004 0.000 2.955 23 S HA 0.075 4.542 4.470 -0.006 0.000 0.294 23 S C -0.471 174.127 174.600 -0.003 0.000 1.198 23 S CA -0.266 57.931 58.200 -0.005 0.000 1.008 23 S CB -0.116 63.079 63.200 -0.009 0.000 1.279 23 S HN 0.127 8.434 8.310 -0.004 0.000 0.508 24 S N 7.391 123.089 115.700 -0.002 0.000 2.399 24 S HA 0.167 4.636 4.470 -0.001 0.000 0.215 24 S C -1.524 173.075 174.600 -0.002 0.000 1.456 24 S CA 0.199 58.398 58.200 -0.001 0.000 1.199 24 S CB 0.954 64.153 63.200 -0.001 0.000 1.063 24 S HN 0.006 8.314 8.310 -0.003 0.000 0.476 25 E N 3.860 124.059 120.200 -0.001 0.000 2.187 25 E HA 0.187 4.536 4.350 -0.002 0.000 0.268 25 E C -0.603 175.997 176.600 -0.001 0.000 0.896 25 E CA -0.877 55.522 56.400 -0.002 0.000 0.766 25 E CB 1.924 31.623 29.700 -0.002 0.000 1.142 25 E HN 0.080 8.439 8.360 -0.001 0.000 0.408 26 R N 4.016 124.515 120.500 -0.001 0.000 2.643 26 R HA -0.059 4.280 4.340 -0.002 0.000 0.270 26 R C -0.079 176.221 176.300 -0.001 0.000 1.061 26 R CA -0.238 55.862 56.100 -0.001 0.000 1.107 26 R CB 0.331 30.631 30.300 -0.001 0.000 0.999 26 R HN 0.190 8.459 8.270 -0.001 0.000 0.460 27 A N 3.230 126.049 122.820 -0.002 0.000 2.600 27 A HA -0.167 4.152 4.320 -0.001 0.000 0.253 27 A C 0.255 177.842 177.584 0.004 0.000 0.997 27 A CA 0.846 52.882 52.037 -0.002 0.000 0.820 27 A CB 0.006 19.002 19.000 -0.008 0.000 0.888 27 A HN 0.264 8.412 8.150 -0.003 0.000 0.508 28 T N 2.489 117.047 114.554 0.006 0.000 2.901 28 T HA 0.010 4.363 4.350 0.005 0.000 0.301 28 T C -0.347 174.374 174.700 0.035 0.000 1.012 28 T CA -2.666 59.440 62.100 0.010 0.000 1.135 28 T CB -0.071 68.793 68.868 -0.007 0.000 0.936 28 T HN -0.461 7.782 8.240 0.005 0.000 0.539 29 P HA -0.042 4.421 4.420 0.072 0.000 0.221 29 P C -0.942 176.424 177.300 0.110 0.000 1.150 29 P CA 0.394 63.532 63.100 0.063 0.000 0.800 29 P CB 0.436 32.157 31.700 0.034 0.000 0.787 30 A N 0.270 123.122 122.820 0.053 0.000 2.292 30 A HA 0.337 4.649 4.320 -0.013 0.000 0.319 30 A C -2.118 175.474 177.584 0.014 0.000 1.206 30 A CA -0.447 51.586 52.037 -0.006 0.000 0.835 30 A CB 1.052 20.002 19.000 -0.084 0.000 1.164 30 A HN -0.403 7.726 8.150 0.020 0.033 0.505 31 F N -0.362 119.521 119.950 -0.112 0.000 2.565 31 F HA 0.447 4.812 4.527 -0.271 0.000 0.313 31 F C -1.539 174.229 175.800 -0.054 0.000 1.091 31 F CA -1.493 56.426 58.000 -0.135 0.000 0.915 31 F CB 1.862 40.837 39.000 -0.043 0.000 1.208 31 F HN 0.090 8.139 8.300 -0.419 0.000 0.453 32 H N 1.822 120.930 119.070 0.065 0.000 2.725 32 H HA 0.352 4.822 4.556 -0.143 0.000 0.283 32 H C -2.220 173.156 175.328 0.081 0.000 1.110 32 H CA -3.230 52.808 56.048 -0.017 0.000 1.289 32 H CB -0.506 29.245 29.762 -0.019 0.000 1.400 32 H HN 0.190 8.477 8.280 0.011 0.000 0.493 33 P HA -0.025 4.531 4.420 0.228 0.000 0.282 33 P C -1.615 175.724 177.300 0.064 0.000 1.286 33 P CA -0.886 62.335 63.100 0.202 0.000 0.777 33 P CB 1.716 33.554 31.700 0.231 0.000 1.184 34 V N -2.825 117.097 119.914 0.014 0.000 3.085 34 V HA -0.027 4.060 4.120 -0.056 0.000 0.245 34 V C -0.358 175.695 176.094 -0.069 0.000 1.114 34 V CA 0.429 62.697 62.300 -0.053 0.000 1.108 34 V CB 1.439 33.204 31.823 -0.097 0.000 0.798 34 V HN 0.270 8.478 8.190 0.030 0.000 0.471 35 C N -2.147 117.118 119.300 -0.058 0.000 3.216 35 C HA 0.097 4.528 4.460 -0.048 0.000 0.346 35 C C -2.663 172.309 174.990 -0.030 0.000 1.384 35 C CA -0.614 58.365 59.018 -0.066 0.000 1.208 35 C CB 3.035 30.696 27.740 -0.132 0.000 1.483 35 C HN -0.330 7.882 8.230 -0.030 0.000 0.453 36 Q N 1.992 121.777 119.800 -0.025 0.000 2.330 36 Q HA 0.493 4.839 4.340 0.009 0.000 0.269 36 Q C -1.410 174.581 176.000 -0.014 0.000 1.022 36 Q CA -1.286 54.514 55.803 -0.006 0.000 0.796 36 Q CB 2.463 31.202 28.738 0.002 0.000 1.271 36 Q HN 0.176 8.425 8.270 -0.035 0.000 0.450 37 V N 0.219 120.124 119.914 -0.015 0.000 3.141 37 V HA 0.520 4.729 4.120 -0.006 -0.093 0.312 37 V C -3.069 172.982 176.094 -0.072 0.000 1.157 37 V CA -3.128 59.162 62.300 -0.017 0.000 1.041 37 V CB 3.876 35.728 31.823 0.048 0.000 1.071 37 V HN 0.814 8.994 8.190 -0.017 0.000 0.441 38 I N -0.443 120.081 120.570 -0.076 0.000 2.569 38 I HA 0.501 4.596 4.170 -0.125 0.000 0.296 38 I C -1.604 174.438 176.117 -0.125 0.000 1.028 38 I CA -3.143 58.095 61.300 -0.103 0.000 1.082 38 I CB 4.664 42.623 38.000 -0.067 0.000 1.264 38 I HN -0.442 7.740 8.210 -0.046 0.000 0.429 39 A N 7.157 129.905 122.820 -0.120 0.000 2.520 39 A HA 0.194 4.697 4.320 -0.015 -0.192 0.245 39 A C 0.379 177.915 177.584 -0.080 0.000 1.072 39 A CA 0.161 52.196 52.037 -0.003 0.000 0.761 39 A CB 0.394 19.555 19.000 0.268 0.000 1.004 39 A HN 0.206 8.280 8.150 -0.125 0.000 0.499 40 M N 3.265 122.723 119.600 -0.238 0.000 2.435 40 M HA -0.105 4.079 4.480 -0.492 0.000 0.265 40 M C -0.865 174.865 176.300 -0.950 0.000 1.104 40 M CA 2.218 57.078 55.300 -0.734 0.000 1.140 40 M CB 1.257 33.148 32.600 -1.181 0.000 1.372 40 M HN -0.269 7.842 8.290 -0.119 0.108 0.456 41 Y N -5.571 114.798 120.300 0.115 0.000 2.479 41 Y HA 0.138 4.721 4.550 0.055 0.000 0.338 41 Y C -1.867 174.134 175.900 0.167 0.000 1.055 41 Y CA -2.878 55.286 58.100 0.107 0.000 1.023 41 Y CB 2.651 41.130 38.460 0.031 0.000 1.287 41 Y HN -0.789 7.507 8.280 0.027 0.000 0.447 42 D N 0.559 121.080 120.400 0.201 0.000 2.518 42 D HA -0.335 4.281 4.640 0.049 0.054 0.270 42 D C -1.157 175.105 176.300 -0.063 0.000 1.338 42 D CA 0.693 54.728 54.000 0.057 0.000 0.983 42 D CB -0.800 40.020 40.800 0.033 0.000 1.126 42 D HN 0.031 8.514 8.370 0.188 0.000 0.543 43 Y N 4.508 124.490 120.300 -0.529 0.000 2.327 43 Y HA -0.030 4.260 4.550 -0.432 0.000 0.336 43 Y C -1.834 173.692 175.900 -0.623 0.000 1.035 43 Y CA -0.380 57.264 58.100 -0.759 0.000 1.165 43 Y CB 2.140 39.728 38.460 -1.453 0.000 1.181 43 Y HN -0.641 7.324 8.280 -0.525 0.000 0.494 44 A N 7.387 130.053 122.820 -0.257 0.000 2.277 44 A HA 0.233 4.532 4.320 -0.036 0.000 0.318 44 A C -2.217 175.401 177.584 0.057 0.000 1.339 44 A CA -1.728 50.263 52.037 -0.077 0.000 0.875 44 A CB 1.327 20.258 19.000 -0.114 0.000 1.158 44 A HN 0.307 8.100 8.150 -0.596 0.000 0.514 45 A N 4.363 127.296 122.820 0.187 0.000 2.526 45 A HA -0.248 4.467 4.320 0.390 -0.162 0.267 45 A C 0.479 178.129 177.584 0.110 0.000 1.095 45 A CA 0.316 52.485 52.037 0.219 0.000 0.775 45 A CB -0.079 19.018 19.000 0.163 0.000 1.036 45 A HN 0.321 8.558 8.150 0.145 0.000 0.510 46 N N 2.962 121.724 118.700 0.104 0.000 2.348 46 N HA -0.315 4.435 4.740 0.018 0.000 0.185 46 N C -1.213 174.320 175.510 0.038 0.000 1.019 46 N CA 2.180 55.257 53.050 0.045 0.000 0.880 46 N CB 0.428 38.938 38.487 0.039 0.000 0.965 46 N HN 0.028 8.780 8.380 0.166 -0.273 0.437 47 N N -5.505 113.226 118.700 0.051 0.000 3.243 47 N HA 0.126 4.880 4.740 0.023 0.000 0.280 47 N C -0.739 174.791 175.510 0.033 0.000 1.545 47 N CA -0.957 52.111 53.050 0.030 0.000 0.854 47 N CB 1.872 40.368 38.487 0.015 0.000 1.612 47 N HN -0.712 7.676 8.380 0.079 0.040 0.577 48 E N -2.587 117.623 120.200 0.016 0.000 2.418 48 E HA -0.219 4.145 4.350 0.022 0.000 0.197 48 E C -0.275 176.325 176.600 0.002 0.000 1.026 48 E CA 2.196 58.603 56.400 0.012 0.000 0.862 48 E CB -0.676 29.025 29.700 0.002 0.000 0.799 48 E HN 0.566 8.932 8.360 0.009 0.000 0.518 49 D N -1.583 118.814 120.400 -0.005 0.000 2.194 49 D HA -0.047 4.564 4.640 -0.048 0.000 0.204 49 D C 0.115 176.404 176.300 -0.020 0.000 0.964 49 D CA 1.583 55.564 54.000 -0.032 0.000 0.846 49 D CB 0.070 40.840 40.800 -0.051 0.000 0.962 49 D HN 0.119 8.422 8.370 0.002 0.068 0.490 50 E N -3.706 116.519 120.200 0.042 0.000 2.267 50 E HA 0.113 4.616 4.350 0.084 -0.103 0.258 50 E C -1.064 175.600 176.600 0.106 0.000 1.074 50 E CA -1.237 55.224 56.400 0.103 0.000 0.915 50 E CB 2.401 32.231 29.700 0.217 0.000 1.186 50 E HN -0.794 7.596 8.360 0.050 0.000 0.439 51 L N 0.575 121.887 121.223 0.147 0.000 2.296 51 L HA 0.320 4.761 4.340 0.168 0.000 0.286 51 L C -1.314 175.728 176.870 0.287 0.000 1.023 51 L CA -0.908 54.072 54.840 0.232 0.000 0.812 51 L CB 1.860 44.127 42.059 0.346 0.000 1.223 51 L HN -0.381 7.926 8.230 0.129 0.000 0.421 52 S N 4.636 120.472 115.700 0.228 0.000 2.410 52 S HA 0.182 4.875 4.470 0.072 -0.180 0.304 52 S C -0.624 174.105 174.600 0.215 0.000 1.095 52 S CA -0.829 57.457 58.200 0.143 0.000 1.089 52 S CB -0.023 63.233 63.200 0.092 0.000 0.968 52 S HN 0.146 8.568 8.310 0.188 0.000 0.480 53 F N 2.464 122.476 119.950 0.104 0.000 2.692 53 F HA 0.484 5.041 4.527 0.050 0.000 0.320 53 F C -2.211 173.639 175.800 0.083 0.000 1.123 53 F CA -2.197 55.841 58.000 0.064 0.000 0.961 53 F CB 2.645 41.653 39.000 0.015 0.000 1.383 53 F HN 0.618 8.622 8.300 -0.492 0.000 0.483 54 S N -1.652 114.199 115.700 0.252 0.000 2.766 54 S HA 0.145 4.650 4.470 0.058 0.000 0.307 54 S C -1.444 173.289 174.600 0.221 0.000 1.121 54 S CA -1.631 56.657 58.200 0.146 0.000 0.980 54 S CB 1.920 65.178 63.200 0.096 0.000 1.159 54 S HN -0.044 8.455 8.310 0.316 0.000 0.546 55 K N 0.281 120.761 120.400 0.133 0.000 2.416 55 K HA -0.284 4.112 4.320 0.127 0.000 0.283 55 K C 0.831 177.470 176.600 0.066 0.000 1.037 55 K CA 1.830 58.176 56.287 0.099 0.000 0.995 55 K CB -0.170 32.362 32.500 0.054 0.000 0.938 55 K HN 0.158 8.466 8.250 0.096 0.000 0.475 56 G N 5.811 114.635 108.800 0.041 0.000 2.132 56 G HA2 -0.473 3.477 3.960 -0.017 0.000 0.228 56 G HA3 -0.473 3.492 3.960 0.009 0.000 0.228 56 G C -0.981 173.928 174.900 0.016 0.000 1.000 56 G CA -0.133 44.973 45.100 0.010 0.000 0.693 56 G HN 0.309 8.516 8.290 0.039 0.107 0.515 57 Q N -0.758 119.063 119.800 0.035 0.000 2.306 57 Q HA -0.006 4.353 4.340 0.031 0.000 0.241 57 Q C -0.436 175.522 176.000 -0.069 0.000 0.948 57 Q CA -0.772 55.040 55.803 0.014 0.000 0.886 57 Q CB 1.785 30.575 28.738 0.088 0.000 1.227 57 Q HN -0.700 7.615 8.270 0.075 0.000 0.457 58 L N 4.275 125.468 121.223 -0.049 0.000 2.433 58 L HA 0.043 4.351 4.340 -0.052 0.000 0.284 58 L C -1.757 175.055 176.870 -0.097 0.000 1.120 58 L CA 0.487 55.295 54.840 -0.053 0.000 0.879 58 L CB -0.245 41.808 42.059 -0.010 0.000 1.232 58 L HN 0.237 8.457 8.230 -0.017 0.000 0.454 59 I N 6.613 127.098 120.570 -0.141 0.000 2.410 59 I HA 0.293 4.628 4.170 -0.117 -0.235 0.286 59 I C -1.766 174.332 176.117 -0.032 0.000 1.009 59 I CA -1.194 60.010 61.300 -0.160 0.000 1.111 59 I CB 2.027 39.761 38.000 -0.442 0.000 1.262 59 I HN -0.524 7.607 8.210 -0.131 0.000 0.443 60 N N 7.517 126.243 118.700 0.043 0.000 2.546 60 N HA 0.275 5.134 4.740 0.064 -0.080 0.238 60 N C -0.668 174.910 175.510 0.114 0.000 0.984 60 N CA -1.500 51.605 53.050 0.090 0.000 0.935 60 N CB 1.774 40.361 38.487 0.166 0.000 1.122 60 N HN -0.226 8.246 8.380 0.038 -0.069 0.510 61 V N 7.831 127.805 119.914 0.099 0.000 2.509 61 V HA -0.325 4.136 4.120 0.177 -0.235 0.297 61 V C 0.188 176.305 176.094 0.038 0.000 1.014 61 V CA 2.220 64.568 62.300 0.081 0.000 1.127 61 V CB -0.395 31.389 31.823 -0.065 0.000 0.925 61 V HN 0.613 8.843 8.190 0.065 0.000 0.480 62 M N 6.968 126.598 119.600 0.050 0.000 2.730 62 M HA 0.089 4.614 4.480 0.076 0.000 0.258 62 M C -0.209 176.117 176.300 0.042 0.000 1.279 62 M CA 1.013 56.350 55.300 0.061 0.000 1.183 62 M CB 0.964 33.607 32.600 0.072 0.000 1.291 62 M HN 0.852 9.069 8.290 0.056 0.106 0.518 63 N N 0.250 118.995 118.700 0.074 0.000 2.549 63 N HA 0.149 4.901 4.740 0.019 0.000 0.281 63 N C -1.714 173.912 175.510 0.193 0.000 1.084 63 N CA -0.035 53.089 53.050 0.123 0.000 0.862 63 N CB 2.161 40.810 38.487 0.269 0.000 1.333 63 N HN -0.768 7.662 8.380 0.082 0.000 0.523 64 K N 4.305 124.678 120.400 -0.045 0.000 2.681 64 K HA 0.284 4.780 4.320 0.294 0.000 0.211 64 K C -0.127 176.440 176.600 -0.055 0.000 1.075 64 K CA -0.639 55.596 56.287 -0.085 0.000 1.141 64 K CB -0.338 31.722 32.500 -0.735 0.000 0.896 64 K HN 0.371 8.547 8.250 -0.123 0.000 0.470 65 D N 1.537 121.737 120.400 -0.333 0.000 2.158 65 D HA -0.330 4.077 4.640 -0.389 0.000 0.197 65 D C -0.017 176.025 176.300 -0.430 0.000 0.995 65 D CA 3.357 56.999 54.000 -0.597 0.000 0.846 65 D CB 0.021 40.044 40.800 -1.295 0.000 0.941 65 D HN -0.543 7.740 8.370 -0.318 -0.103 0.456 66 D N -2.380 117.789 120.400 -0.385 0.000 2.280 66 D HA 0.321 4.932 4.640 -0.049 0.000 0.243 66 D C -1.189 175.297 176.300 0.311 0.000 1.129 66 D CA -3.065 50.934 54.000 -0.000 0.000 0.848 66 D CB 1.866 42.789 40.800 0.205 0.000 1.107 66 D HN -0.336 7.682 8.370 -0.552 0.020 0.471 67 P HA 0.011 4.693 4.420 0.436 0.000 0.239 67 P C -1.456 175.908 177.300 0.106 0.000 1.184 67 P CA 1.057 64.311 63.100 0.256 0.000 0.760 67 P CB 0.678 32.480 31.700 0.170 0.000 0.884 68 D N -4.474 116.003 120.400 0.128 0.000 2.531 68 D HA 0.129 4.746 4.640 -0.040 0.000 0.263 68 D C -0.623 175.696 176.300 0.031 0.000 1.057 68 D CA 1.044 55.099 54.000 0.091 0.000 0.909 68 D CB 1.457 42.419 40.800 0.269 0.000 1.236 68 D HN 0.042 8.440 8.370 0.231 0.111 0.494 69 W N -0.989 120.336 121.300 0.042 0.000 2.702 69 W HA 0.028 4.828 4.660 -0.009 -0.146 0.331 69 W C -2.005 174.742 176.519 0.381 0.000 1.049 69 W CA -0.129 57.286 57.345 0.117 0.000 1.230 69 W CB 3.144 32.716 29.460 0.186 0.000 1.408 69 W HN -0.578 8.017 8.180 0.499 -0.115 0.492 70 W N -0.396 121.090 121.300 0.310 0.000 2.850 70 W HA 0.469 5.391 4.660 0.437 0.000 0.349 70 W C -1.832 174.413 176.519 -0.456 0.000 1.133 70 W CA -2.980 54.482 57.345 0.195 0.000 1.117 70 W CB 4.088 33.735 29.460 0.313 0.000 1.442 70 W HN 1.056 9.382 8.180 0.243 0.000 0.575 71 Q N -1.551 118.172 119.800 -0.128 0.000 2.330 71 Q HA 0.362 4.024 4.340 -1.130 0.000 0.269 71 Q C -1.904 173.965 176.000 -0.218 0.000 1.022 71 Q CA -1.339 54.145 55.803 -0.532 0.000 0.796 71 Q CB 3.148 31.704 28.738 -0.303 0.000 1.271 71 Q HN 0.061 8.457 8.270 0.212 0.000 0.450 72 G N 3.541 112.232 108.800 -0.182 0.000 3.015 72 G HA2 0.366 4.558 3.960 0.139 0.000 0.281 72 G HA3 0.366 4.654 3.960 0.546 0.000 0.281 72 G C -3.047 171.908 174.900 0.091 0.000 1.386 72 G CA -1.821 43.414 45.100 0.225 0.000 0.959 72 G HN 0.155 8.075 8.290 -0.616 0.000 0.522 73 E N -2.248 117.974 120.200 0.037 0.000 2.312 73 E HA 1.007 5.555 4.350 -0.040 -0.223 0.267 73 E C -1.428 175.150 176.600 -0.036 0.000 0.894 73 E CA -2.454 53.917 56.400 -0.049 0.000 0.773 73 E CB 4.125 33.712 29.700 -0.188 0.000 1.241 73 E HN -0.469 8.017 8.360 0.055 -0.093 0.432 74 I N -0.307 120.242 120.570 -0.036 0.000 2.590 74 I HA 0.264 4.533 4.170 -0.020 -0.112 0.283 74 I C -0.656 175.456 176.117 -0.007 0.000 1.154 74 I CA -0.464 60.825 61.300 -0.017 0.000 1.067 74 I CB 1.818 39.818 38.000 -0.001 0.000 1.243 74 I HN 0.460 8.605 8.210 -0.043 0.039 0.451 75 N N 5.387 124.083 118.700 -0.006 0.000 2.740 75 N HA -0.293 4.453 4.740 0.009 0.000 0.248 75 N C 0.372 175.872 175.510 -0.017 0.000 1.062 75 N CA 1.093 54.144 53.050 0.001 0.000 0.704 75 N CB -0.771 37.724 38.487 0.014 0.000 0.968 75 N HN 0.515 8.893 8.380 -0.002 0.000 0.547 76 G N -4.740 104.029 108.800 -0.052 0.000 2.147 76 G HA2 -0.451 3.435 3.960 -0.124 0.000 0.244 76 G HA3 -0.451 3.480 3.960 -0.048 0.000 0.244 76 G C -1.795 173.067 174.900 -0.063 0.000 1.005 76 G CA 0.362 45.418 45.100 -0.073 0.000 0.713 76 G HN 0.272 8.514 8.290 -0.069 0.007 0.515 77 V N 0.183 120.066 119.914 -0.052 0.000 2.409 77 V HA 0.268 4.369 4.120 -0.032 0.000 0.291 77 V C -1.565 174.507 176.094 -0.038 0.000 1.020 77 V CA -1.828 60.454 62.300 -0.029 0.000 0.848 77 V CB 2.202 34.031 31.823 0.010 0.000 0.990 77 V HN -0.421 7.585 8.190 -0.052 0.153 0.430 78 T N 5.300 119.824 114.554 -0.050 0.000 2.855 78 T HA 0.787 5.279 4.350 -0.060 -0.177 0.281 78 T C -0.513 174.151 174.700 -0.060 0.000 1.007 78 T CA -2.391 59.669 62.100 -0.067 0.000 1.009 78 T CB 2.495 71.304 68.868 -0.099 0.000 0.983 78 T HN 0.129 8.340 8.240 -0.048 0.000 0.455 79 G N 3.810 112.557 108.800 -0.088 0.000 2.793 79 G HA2 0.283 4.182 3.960 -0.102 0.000 0.248 79 G HA3 0.283 4.233 3.960 -0.017 0.000 0.248 79 G C -2.522 172.238 174.900 -0.233 0.000 1.198 79 G CA 0.012 45.052 45.100 -0.099 0.000 0.865 79 G HN -0.408 7.815 8.290 -0.112 0.000 0.534 80 L N -0.557 120.566 121.223 -0.166 0.000 2.464 80 L HA 0.347 4.383 4.340 -0.507 0.000 0.266 80 L C -1.634 175.295 176.870 0.098 0.000 0.965 80 L CA -0.520 54.196 54.840 -0.206 0.000 0.833 80 L CB 3.352 45.308 42.059 -0.171 0.000 1.296 80 L HN -0.084 8.207 8.230 -0.036 -0.083 0.405 81 F N -2.659 117.386 119.950 0.159 0.000 2.631 81 F HA 0.622 4.761 4.527 -0.647 0.000 0.308 81 F C -3.373 171.917 175.800 -0.851 0.000 1.097 81 F CA -3.261 54.477 58.000 -0.436 0.000 0.952 81 F CB 0.642 39.414 39.000 -0.379 0.000 1.307 81 F HN 0.474 8.386 8.300 -0.647 0.000 0.450 82 P HA 0.242 3.643 4.420 -1.867 -0.101 0.271 82 P C 0.466 177.518 177.300 -0.414 0.000 1.216 82 P CA -0.618 61.735 63.100 -1.245 0.000 0.776 82 P CB 0.791 31.922 31.700 -0.948 0.000 0.881 83 S N 1.087 116.401 115.700 -0.643 0.000 2.660 83 S HA -0.193 3.829 4.470 -0.747 0.000 0.223 83 S C 0.721 174.942 174.600 -0.631 0.000 0.963 83 S CA 2.037 59.576 58.200 -1.101 0.000 0.932 83 S CB -0.244 61.355 63.200 -2.669 0.000 0.775 83 S HN 0.799 8.565 8.310 -0.698 0.125 0.531 84 N N -1.880 116.657 118.700 -0.271 0.000 2.254 84 N HA 0.090 4.743 4.740 -0.144 0.000 0.190 84 N C -0.567 174.964 175.510 0.034 0.000 1.107 84 N CA 1.147 54.140 53.050 -0.096 0.000 0.869 84 N CB 0.476 38.939 38.487 -0.040 0.000 0.983 84 N HN 0.165 8.279 8.380 -0.250 0.116 0.487 85 Y N -0.993 119.297 120.300 -0.016 0.000 2.683 85 Y HA 0.052 4.780 4.550 0.297 0.000 0.297 85 Y C -1.671 174.222 175.900 -0.011 0.000 1.147 85 Y CA -0.520 57.663 58.100 0.138 0.000 1.274 85 Y CB 0.118 38.755 38.460 0.294 0.000 1.143 85 Y HN -0.565 7.670 8.280 0.181 0.153 0.527 86 V N -6.989 112.933 119.914 0.013 0.000 3.077 86 V HA 0.694 4.973 4.120 -0.083 -0.208 0.299 86 V C -1.906 174.199 176.094 0.018 0.000 1.276 86 V CA -2.589 59.693 62.300 -0.031 0.000 0.993 86 V CB 4.359 36.156 31.823 -0.043 0.000 1.076 86 V HN -0.890 7.209 8.190 0.001 0.091 0.434 87 K N 3.916 124.313 120.400 -0.006 0.000 2.502 87 K HA 0.357 4.718 4.320 0.068 0.000 0.254 87 K C -0.238 176.384 176.600 0.037 0.000 0.947 87 K CA -1.778 54.523 56.287 0.022 0.000 0.834 87 K CB 2.871 35.351 32.500 -0.033 0.000 1.112 87 K HN 0.301 8.522 8.250 -0.047 0.000 0.427 88 M N 7.908 127.556 119.600 0.080 0.000 2.366 88 M HA -0.327 4.178 4.480 0.042 0.000 0.414 88 M C 1.043 177.351 176.300 0.013 0.000 1.578 88 M CA 1.993 57.320 55.300 0.046 0.000 0.892 88 M CB -1.016 31.611 32.600 0.046 0.000 2.082 88 M HN 0.713 9.079 8.290 0.126 0.000 0.498 89 T N 1.755 116.308 114.554 -0.002 0.000 2.746 89 T HA -0.179 4.162 4.350 -0.014 0.000 0.267 89 T C 1.015 175.710 174.700 -0.008 0.000 1.039 89 T CA 2.251 64.345 62.100 -0.011 0.000 1.142 89 T CB 0.305 69.164 68.868 -0.015 0.000 0.866 89 T HN 0.250 8.489 8.240 -0.003 0.000 0.444 90 T N -0.910 113.639 114.554 -0.008 0.000 4.194 90 T HA -0.366 3.978 4.350 -0.010 0.000 0.339 90 T C -1.288 173.406 174.700 -0.009 0.000 0.757 90 T CA 1.061 63.156 62.100 -0.008 0.000 1.931 90 T CB -1.792 67.073 68.868 -0.004 0.000 1.886 90 T HN -0.069 8.165 8.240 -0.009 0.000 0.878 91 D N 0.169 120.562 120.400 -0.011 0.000 2.570 91 D HA -0.270 4.365 4.640 -0.009 0.000 0.243 91 D C -0.201 176.093 176.300 -0.010 0.000 1.171 91 D CA 0.980 54.974 54.000 -0.010 0.000 0.879 91 D CB 0.316 41.109 40.800 -0.011 0.000 1.143 91 D HN -0.615 7.736 8.370 -0.011 0.012 0.511 92 S N 2.703 118.398 115.700 -0.009 0.000 2.549 92 S HA -0.050 4.415 4.470 -0.009 0.000 0.279 92 S C 0.625 175.219 174.600 -0.010 0.000 1.321 92 S CA 0.423 58.618 58.200 -0.009 0.000 1.054 92 S CB 0.898 64.094 63.200 -0.007 0.000 0.899 92 S HN 0.009 8.314 8.310 -0.008 0.000 0.497 93 S N 6.230 121.924 115.700 -0.010 0.000 2.695 93 S HA 0.032 4.496 4.470 -0.011 0.000 0.275 93 S C -0.434 174.160 174.600 -0.009 0.000 1.203 93 S CA -0.131 58.062 58.200 -0.011 0.000 1.061 93 S CB -0.303 62.889 63.200 -0.013 0.000 1.152 93 S HN 0.305 8.609 8.310 -0.010 0.000 0.495 94 G N 4.330 113.125 108.800 -0.008 0.000 2.528 94 G HA2 -0.193 3.762 3.960 -0.007 0.000 0.681 94 G HA3 -0.193 3.762 3.960 -0.007 0.000 0.681 94 G C -3.196 171.700 174.900 -0.006 0.000 1.340 94 G CA -1.003 44.092 45.100 -0.007 0.000 0.855 94 G HN -0.517 7.768 8.290 -0.009 0.000 0.649 95 P HA 0.208 4.625 4.420 -0.005 0.000 0.272 95 P C -0.451 176.846 177.300 -0.004 0.000 1.230 95 P CA -0.855 62.242 63.100 -0.005 0.000 0.788 95 P CB 0.653 32.350 31.700 -0.004 0.000 0.949 96 S N 1.012 116.710 115.700 -0.004 0.000 2.560 96 S HA -0.163 4.304 4.470 -0.004 0.000 0.276 96 S C 0.120 174.718 174.600 -0.003 0.000 1.350 96 S CA 0.519 58.717 58.200 -0.003 0.000 1.024 96 S CB 0.395 63.593 63.200 -0.003 0.000 0.864 96 S HN -0.108 8.199 8.310 -0.004 0.000 0.536 97 S N 2.216 117.915 115.700 -0.003 0.000 2.465 97 S HA -0.157 4.312 4.470 -0.003 0.000 0.280 97 S C 0.015 174.613 174.600 -0.002 0.000 1.232 97 S CA 1.010 59.208 58.200 -0.003 0.000 1.066 97 S CB -0.155 63.044 63.200 -0.003 0.000 0.929 97 S HN 0.249 8.557 8.310 -0.003 0.000 0.494 98 G N 0.000 108.799 108.800 -0.003 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 98 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 98 G HN 0.000 8.288 8.290 -0.003 0.000 0.925