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 1x1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSL SDWHLAVKLA DQPLAPKSIL QLPETELGEY SLGGYSISFL DATA SEQUENCE KQLIAGKLQE SVPDPELIDL IYCGRKLKDD QTLDFYGIQP GSTVHVLRKS DATA SEQUENCE WSGPSSG 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.226 115.928 115.700 0.003 0.000 2.372 2 S HA -0.305 4.167 4.470 0.003 0.000 0.227 2 S C 1.933 176.536 174.600 0.004 0.000 1.044 2 S CA 1.724 59.926 58.200 0.003 0.000 1.050 2 S CB 0.413 63.615 63.200 0.003 0.000 0.901 2 S HN 0.020 8.332 8.310 0.003 0.000 0.447 3 S N 0.857 116.560 115.700 0.004 0.000 2.377 3 S HA -0.165 4.308 4.470 0.004 0.000 0.224 3 S C 0.435 175.039 174.600 0.005 0.000 1.042 3 S CA 1.503 59.706 58.200 0.005 0.000 1.086 3 S CB 0.300 63.503 63.200 0.005 0.000 0.995 3 S HN -0.133 8.178 8.310 0.004 0.001 0.428 4 G N -0.701 108.102 108.800 0.005 0.000 2.447 4 G HA2 -0.175 3.788 3.960 0.005 0.000 0.220 4 G HA3 -0.175 3.788 3.960 0.006 0.000 0.220 4 G C -1.257 173.647 174.900 0.007 0.000 1.261 4 G CA -0.600 44.504 45.100 0.006 0.000 1.000 4 G HN -0.574 7.719 8.290 0.005 0.000 0.515 5 S N 2.626 118.331 115.700 0.008 0.000 2.423 5 S HA 0.198 4.674 4.470 0.010 0.000 0.317 5 S C -0.727 173.879 174.600 0.011 0.000 1.065 5 S CA -0.411 57.795 58.200 0.010 0.000 1.111 5 S CB -0.392 62.814 63.200 0.010 0.000 0.968 5 S HN 0.129 8.444 8.310 0.008 0.000 0.474 6 S N 5.665 121.371 115.700 0.011 0.000 2.575 6 S HA 0.233 4.711 4.470 0.013 0.000 0.278 6 S C -0.958 173.650 174.600 0.013 0.000 1.139 6 S CA 0.307 58.514 58.200 0.012 0.000 0.954 6 S CB 1.845 65.051 63.200 0.010 0.000 1.054 6 S HN 0.236 8.552 8.310 0.010 0.000 0.483 7 G N 3.233 112.042 108.800 0.015 0.000 2.491 7 G HA2 -0.168 3.801 3.960 0.015 0.000 0.508 7 G HA3 -0.168 3.801 3.960 0.015 0.000 0.508 7 G C -0.760 174.152 174.900 0.020 0.000 1.143 7 G CA -0.881 44.229 45.100 0.016 0.000 1.277 7 G HN 0.024 8.323 8.290 0.015 0.000 0.599 8 M N 0.506 120.119 119.600 0.022 0.000 2.113 8 M HA 0.215 4.712 4.480 0.029 0.000 0.288 8 M C -1.060 175.258 176.300 0.029 0.000 1.225 8 M CA 0.128 55.444 55.300 0.028 0.000 1.148 8 M CB 0.676 33.294 32.600 0.030 0.000 1.388 8 M HN -0.276 8.026 8.290 0.020 0.000 0.469 9 S N -0.378 115.343 115.700 0.035 0.000 2.607 9 S HA 0.362 4.851 4.470 0.032 0.000 0.303 9 S C -1.423 173.204 174.600 0.044 0.000 1.086 9 S CA -0.459 57.763 58.200 0.037 0.000 0.995 9 S CB 1.448 64.671 63.200 0.039 0.000 1.084 9 S HN 0.012 8.345 8.310 0.039 0.000 0.507 10 L N 2.342 123.591 121.223 0.043 0.000 2.290 10 L HA 0.222 4.593 4.340 0.052 0.000 0.284 10 L C -0.189 176.720 176.870 0.065 0.000 1.078 10 L CA -0.011 54.860 54.840 0.050 0.000 0.815 10 L CB -0.004 42.079 42.059 0.041 0.000 1.162 10 L HN 0.202 8.455 8.230 0.038 0.000 0.435 11 S N 1.823 117.573 115.700 0.084 0.000 2.672 11 S HA 0.152 4.680 4.470 0.097 0.000 0.276 11 S C -0.113 174.564 174.600 0.127 0.000 1.207 11 S CA -0.732 57.533 58.200 0.108 0.000 1.002 11 S CB 1.598 64.873 63.200 0.126 0.000 0.998 11 S HN 0.045 8.405 8.310 0.083 0.000 0.542 12 D N 2.077 122.566 120.400 0.148 0.000 2.202 12 D HA -0.065 4.649 4.640 0.124 0.000 0.214 12 D C -0.562 175.860 176.300 0.202 0.000 0.967 12 D CA 1.044 55.134 54.000 0.151 0.000 0.871 12 D CB 0.258 41.137 40.800 0.132 0.000 1.020 12 D HN 0.283 8.742 8.370 0.148 0.000 0.474 13 W N -0.251 121.057 121.300 0.013 0.000 2.417 13 W HA -0.135 4.477 4.660 -0.080 0.000 0.332 13 W C -2.172 174.344 176.519 -0.004 0.000 1.413 13 W CA 0.237 57.553 57.345 -0.047 0.000 1.299 13 W CB 0.304 29.701 29.460 -0.105 0.000 1.304 13 W HN -0.420 7.958 8.180 0.332 0.000 0.565 14 H N 3.085 122.058 119.070 -0.163 0.000 2.797 14 H HA 0.321 4.963 4.556 0.143 0.000 0.372 14 H C -2.681 172.544 175.328 -0.172 0.000 1.168 14 H CA -1.874 54.148 56.048 -0.043 0.000 1.163 14 H CB 3.574 33.302 29.762 -0.056 0.000 1.778 14 H HN -0.399 7.433 8.280 -0.745 0.000 0.551 15 L N -1.319 119.988 121.223 0.140 0.000 2.465 15 L HA 0.273 4.570 4.340 -0.072 0.000 0.257 15 L C -2.910 174.033 176.870 0.121 0.000 0.988 15 L CA -0.424 54.458 54.840 0.070 0.000 0.827 15 L CB 5.090 47.228 42.059 0.132 0.000 1.397 15 L HN -0.260 8.116 8.230 0.244 0.000 0.410 16 A N 1.714 124.576 122.820 0.070 0.000 2.306 16 A HA 0.884 5.389 4.320 0.040 -0.161 0.314 16 A C -1.925 175.651 177.584 -0.012 0.000 1.164 16 A CA -2.064 49.992 52.037 0.031 0.000 0.822 16 A CB 2.258 21.265 19.000 0.013 0.000 1.130 16 A HN 0.380 8.556 8.150 0.043 0.000 0.496 17 V N 2.530 122.427 119.914 -0.028 0.000 2.483 17 V HA 0.385 4.572 4.120 -0.075 -0.112 0.297 17 V C -1.373 174.673 176.094 -0.078 0.000 1.027 17 V CA -1.377 60.891 62.300 -0.053 0.000 0.855 17 V CB 2.847 34.659 31.823 -0.019 0.000 0.995 17 V HN 0.841 8.922 8.190 -0.016 0.099 0.424 18 K N 5.913 126.219 120.400 -0.156 0.000 2.270 18 K HA 0.438 4.736 4.320 -0.036 0.000 0.255 18 K C -1.966 174.660 176.600 0.043 0.000 0.936 18 K CA -2.637 53.589 56.287 -0.102 0.000 0.809 18 K CB 3.575 35.913 32.500 -0.270 0.000 1.131 18 K HN 0.741 8.854 8.250 -0.227 0.000 0.427 19 L N 3.521 124.795 121.223 0.084 0.000 2.342 19 L HA 0.069 4.462 4.340 0.088 0.000 0.285 19 L C 0.285 177.239 176.870 0.140 0.000 1.095 19 L CA -1.024 53.874 54.840 0.097 0.000 0.843 19 L CB 0.712 42.806 42.059 0.059 0.000 1.201 19 L HN 0.585 8.852 8.230 0.061 0.000 0.445 20 A N 9.363 132.276 122.820 0.155 0.000 1.940 20 A HA -0.345 4.017 4.320 0.070 0.000 0.219 20 A C 0.873 178.480 177.584 0.037 0.000 1.176 20 A CA 2.765 54.854 52.037 0.086 0.000 0.631 20 A CB -0.323 18.710 19.000 0.055 0.000 0.814 20 A HN 0.413 8.655 8.150 0.153 0.000 0.446 21 D N -2.879 117.549 120.400 0.046 0.000 2.219 21 D HA -0.180 4.472 4.640 0.021 0.000 0.205 21 D C 0.044 176.359 176.300 0.025 0.000 0.970 21 D CA 1.251 55.270 54.000 0.032 0.000 0.851 21 D CB 0.528 41.353 40.800 0.043 0.000 0.943 21 D HN 0.387 8.777 8.370 0.060 0.016 0.488 22 Q N -2.267 117.555 119.800 0.036 0.000 2.771 22 Q HA 0.384 4.735 4.340 0.018 0.000 0.247 22 Q C -1.720 174.304 176.000 0.039 0.000 0.986 22 Q CA -2.945 52.876 55.803 0.029 0.000 0.713 22 Q CB 1.214 29.969 28.738 0.028 0.000 1.241 22 Q HN -0.494 7.645 8.270 0.051 0.161 0.488 23 P HA -0.088 4.373 4.420 0.069 0.000 0.234 23 P C -0.672 176.647 177.300 0.032 0.000 1.167 23 P CA 1.372 64.494 63.100 0.036 0.000 0.763 23 P CB 0.301 32.004 31.700 0.005 0.000 0.835 24 L N -3.036 118.200 121.223 0.022 0.000 2.354 24 L HA 0.122 4.471 4.340 0.015 0.000 0.212 24 L C 0.077 176.957 176.870 0.018 0.000 1.091 24 L CA -0.370 54.480 54.840 0.016 0.000 0.828 24 L CB 0.106 42.170 42.059 0.009 0.000 0.973 24 L HN -0.650 7.515 8.230 0.020 0.077 0.461 25 A N 0.045 122.878 122.820 0.022 0.000 2.520 25 A HA -0.009 4.320 4.320 0.015 0.000 0.235 25 A C -1.952 175.644 177.584 0.019 0.000 1.065 25 A CA -1.435 50.614 52.037 0.020 0.000 0.764 25 A CB -0.713 18.301 19.000 0.023 0.000 1.002 25 A HN -0.774 7.290 8.150 0.025 0.101 0.502 26 P HA -0.018 4.407 4.420 0.007 0.000 0.271 26 P C -0.569 176.734 177.300 0.005 0.000 1.216 26 P CA -0.661 62.443 63.100 0.007 0.000 0.771 26 P CB 0.720 32.422 31.700 0.003 0.000 0.864 27 K N 3.769 124.169 120.400 -0.000 0.000 2.401 27 K HA -0.036 4.399 4.320 -0.011 -0.122 0.278 27 K C -0.065 176.528 176.600 -0.010 0.000 1.018 27 K CA 0.096 56.377 56.287 -0.010 0.000 0.981 27 K CB 0.419 32.908 32.500 -0.018 0.000 0.933 27 K HN 0.085 8.335 8.250 0.000 0.000 0.477 28 S N 4.857 120.551 115.700 -0.010 0.000 2.638 28 S HA 0.227 4.693 4.470 -0.007 0.000 0.298 28 S C -1.661 172.939 174.600 -0.000 0.000 1.111 28 S CA -1.089 57.108 58.200 -0.006 0.000 1.027 28 S CB 2.502 65.701 63.200 -0.002 0.000 1.064 28 S HN 0.431 8.733 8.310 -0.014 0.000 0.525 29 I N 2.548 123.120 120.570 0.003 0.000 2.339 29 I HA 0.462 4.821 4.170 0.037 -0.168 0.290 29 I C -0.780 175.360 176.117 0.037 0.000 0.994 29 I CA -2.017 59.295 61.300 0.020 0.000 1.191 29 I CB 0.508 38.502 38.000 -0.011 0.000 1.343 29 I HN 0.257 8.466 8.210 -0.002 0.000 0.458 30 L N 8.559 129.820 121.223 0.064 0.000 2.280 30 L HA 0.306 4.671 4.340 0.042 0.000 0.287 30 L C -1.729 175.210 176.870 0.115 0.000 1.023 30 L CA -0.796 54.083 54.840 0.064 0.000 0.819 30 L CB 2.520 44.604 42.059 0.042 0.000 1.212 30 L HN 0.914 9.191 8.230 0.078 0.000 0.420 31 Q N 6.615 126.475 119.800 0.101 0.000 2.430 31 Q HA 0.196 4.666 4.340 0.216 0.000 0.245 31 Q C -0.573 175.494 176.000 0.113 0.000 1.021 31 Q CA -1.421 54.468 55.803 0.142 0.000 0.867 31 Q CB 0.051 28.858 28.738 0.115 0.000 1.210 31 Q HN 0.235 8.545 8.270 0.068 0.000 0.487 32 L N 2.164 123.458 121.223 0.119 0.000 2.452 32 L HA 0.371 4.755 4.340 0.073 0.000 0.267 32 L C -1.281 175.646 176.870 0.096 0.000 1.188 32 L CA -2.254 52.627 54.840 0.068 0.000 0.821 32 L CB -1.082 40.930 42.059 -0.077 0.000 1.102 32 L HN -0.009 8.337 8.230 0.193 0.000 0.470 33 P HA -0.029 4.462 4.420 0.118 0.000 0.274 33 P C -1.186 176.197 177.300 0.138 0.000 1.260 33 P CA -0.512 62.680 63.100 0.154 0.000 0.793 33 P CB 0.976 32.793 31.700 0.195 0.000 1.048 34 E N -1.167 119.098 120.200 0.109 0.000 2.345 34 E HA -0.008 4.399 4.350 0.096 0.000 0.259 34 E C -0.316 176.337 176.600 0.089 0.000 1.117 34 E CA -0.402 56.055 56.400 0.096 0.000 0.913 34 E CB 1.123 30.869 29.700 0.076 0.000 1.057 34 E HN 0.025 8.443 8.360 0.097 0.000 0.432 35 T N 1.777 116.380 114.554 0.081 0.000 2.932 35 T HA 0.131 4.451 4.350 -0.049 0.000 0.289 35 T C 0.149 174.853 174.700 0.006 0.000 1.039 35 T CA -2.284 59.821 62.100 0.008 0.000 1.024 35 T CB 1.171 70.031 68.868 -0.013 0.000 1.090 35 T HN 0.305 8.602 8.240 0.096 0.000 0.496 36 E N 1.498 121.677 120.200 -0.034 0.000 2.273 36 E HA -0.216 4.130 4.350 -0.007 0.000 0.198 36 E C 0.095 176.706 176.600 0.018 0.000 1.002 36 E CA 1.199 57.590 56.400 -0.015 0.000 0.828 36 E CB -0.455 29.222 29.700 -0.039 0.000 0.747 36 E HN 0.205 8.516 8.360 -0.080 0.000 0.491 37 L N -0.050 121.200 121.223 0.044 0.000 2.482 37 L HA 0.027 4.417 4.340 0.084 0.000 0.242 37 L C 0.803 177.764 176.870 0.151 0.000 1.210 37 L CA 0.143 55.053 54.840 0.117 0.000 0.819 37 L CB 0.013 42.192 42.059 0.201 0.000 1.203 37 L HN -0.845 7.347 8.230 0.020 0.050 0.495 38 G N -1.841 107.090 108.800 0.217 0.000 2.467 38 G HA2 0.029 4.055 3.960 0.110 0.000 0.243 38 G HA3 0.029 4.070 3.960 0.135 0.000 0.243 38 G C -0.531 174.536 174.900 0.278 0.000 1.521 38 G CA 0.252 45.467 45.100 0.192 0.000 1.055 38 G HN -0.077 8.361 8.290 0.248 0.000 0.553 39 E N -2.882 117.495 120.200 0.293 0.000 2.413 39 E HA -0.072 4.397 4.350 0.197 0.000 0.203 39 E C -0.107 176.670 176.600 0.295 0.000 0.957 39 E CA -0.108 56.438 56.400 0.243 0.000 0.950 39 E CB -0.012 29.789 29.700 0.169 0.000 0.957 39 E HN 0.099 8.612 8.360 0.254 0.000 0.497 40 Y N -0.073 120.274 120.300 0.078 0.000 2.844 40 Y HA -0.144 4.455 4.550 0.081 0.000 0.350 40 Y C 0.331 176.300 175.900 0.117 0.000 1.277 40 Y CA -1.676 56.474 58.100 0.083 0.000 1.478 40 Y CB -0.518 37.977 38.460 0.059 0.000 1.346 40 Y HN -0.658 7.982 8.280 0.599 0.000 0.660 41 S N 0.438 116.088 115.700 -0.083 0.000 3.480 41 S HA -0.251 4.279 4.470 0.101 0.000 0.411 41 S C 1.274 175.626 174.600 -0.413 0.000 1.164 41 S CA 0.646 58.778 58.200 -0.113 0.000 1.084 41 S CB 0.093 63.273 63.200 -0.033 0.000 0.759 41 S HN 0.105 8.471 8.310 0.094 0.000 0.515 42 L N 5.246 126.341 121.223 -0.214 0.000 1.997 42 L HA -0.349 3.812 4.340 -0.299 0.000 0.227 42 L C 1.641 178.371 176.870 -0.234 0.000 1.087 42 L CA 1.729 56.402 54.840 -0.277 0.000 0.797 42 L CB -0.097 41.724 42.059 -0.397 0.000 0.902 42 L HN 0.490 8.736 8.230 0.026 0.000 0.441 43 G N -3.702 105.031 108.800 -0.111 0.000 2.395 43 G HA2 -0.245 3.720 3.960 0.010 0.000 0.292 43 G HA3 -0.245 3.676 3.960 -0.064 0.000 0.292 43 G C -0.501 174.383 174.900 -0.028 0.000 0.953 43 G CA 0.605 45.677 45.100 -0.046 0.000 1.207 43 G HN 0.202 8.451 8.290 -0.068 0.000 0.503 44 G N -2.547 106.256 108.800 0.005 0.000 4.130 44 G HA2 -0.001 3.948 3.960 -0.018 0.000 0.162 44 G HA3 -0.001 3.924 3.960 -0.057 0.000 0.162 44 G C -1.135 173.742 174.900 -0.039 0.000 1.099 44 G CA 0.034 45.120 45.100 -0.024 0.000 0.889 44 G HN -0.400 7.912 8.290 0.038 0.000 0.547 45 Y N 0.669 120.871 120.300 -0.164 0.000 2.709 45 Y HA -0.260 4.169 4.550 -0.202 0.000 0.348 45 Y C -1.225 174.628 175.900 -0.078 0.000 1.267 45 Y CA 0.793 58.796 58.100 -0.162 0.000 1.486 45 Y CB 0.857 39.197 38.460 -0.200 0.000 1.356 45 Y HN -0.263 8.167 8.280 0.250 0.000 0.639 46 S N -0.370 115.374 115.700 0.074 0.000 2.449 46 S HA 0.451 5.135 4.470 0.055 -0.181 0.310 46 S C 0.935 175.622 174.600 0.146 0.000 1.096 46 S CA -1.468 56.774 58.200 0.070 0.000 1.095 46 S CB 1.211 64.413 63.200 0.003 0.000 1.007 46 S HN 0.116 8.439 8.310 0.022 0.000 0.474 47 I N 6.764 127.404 120.570 0.116 0.000 2.121 47 I HA -0.584 3.653 4.170 0.112 0.000 0.243 47 I C 1.367 177.551 176.117 0.112 0.000 1.047 47 I CA 3.195 64.561 61.300 0.110 0.000 1.308 47 I CB -1.198 36.857 38.000 0.091 0.000 1.015 47 I HN -0.050 8.217 8.210 0.095 0.000 0.410 48 S N -0.869 114.889 115.700 0.096 0.000 2.406 48 S HA -0.482 4.025 4.470 0.061 0.000 0.242 48 S C 1.942 176.623 174.600 0.136 0.000 1.079 48 S CA 3.681 61.935 58.200 0.091 0.000 1.133 48 S CB -0.273 62.972 63.200 0.076 0.000 1.005 48 S HN 0.003 8.363 8.310 0.077 -0.004 0.443 49 F N 1.628 121.589 119.950 0.019 0.000 2.043 49 F HA -0.343 4.194 4.527 0.017 0.000 0.297 49 F C 1.769 177.593 175.800 0.040 0.000 1.121 49 F CA 3.138 61.158 58.000 0.033 0.000 1.199 49 F CB -0.338 38.704 39.000 0.070 0.000 0.968 49 F HN -0.265 8.130 8.300 0.296 0.082 0.478 50 L N -1.837 119.414 121.223 0.047 0.000 1.997 50 L HA -0.634 3.600 4.340 -0.176 0.000 0.216 50 L C 1.946 178.760 176.870 -0.093 0.000 1.074 50 L CA 3.292 58.090 54.840 -0.070 0.000 0.763 50 L CB -0.498 41.575 42.059 0.023 0.000 0.890 50 L HN -0.602 7.766 8.230 0.230 0.000 0.434 51 K N -3.368 117.014 120.400 -0.030 0.000 2.293 51 K HA -0.481 3.829 4.320 -0.017 0.000 0.204 51 K C 2.323 178.888 176.600 -0.059 0.000 1.045 51 K CA 3.064 59.336 56.287 -0.026 0.000 0.933 51 K CB -0.457 32.045 32.500 0.003 0.000 0.736 51 K HN -0.310 7.947 8.250 0.012 0.000 0.463 52 Q N -2.302 117.428 119.800 -0.116 0.000 2.107 52 Q HA -0.202 4.088 4.340 -0.083 0.000 0.195 52 Q C 2.433 178.323 176.000 -0.183 0.000 0.964 52 Q CA 2.368 58.087 55.803 -0.140 0.000 0.833 52 Q CB 0.330 28.972 28.738 -0.160 0.000 0.910 52 Q HN -0.236 7.754 8.270 -0.139 0.196 0.465 53 L N 0.079 121.117 121.223 -0.309 0.000 1.971 53 L HA -0.442 3.754 4.340 -0.240 0.000 0.215 53 L C 2.388 179.181 176.870 -0.129 0.000 1.072 53 L CA 3.764 58.449 54.840 -0.258 0.000 0.758 53 L CB -0.503 41.359 42.059 -0.329 0.000 0.889 53 L HN -0.396 7.566 8.230 -0.447 0.000 0.433 54 I N -2.565 117.945 120.570 -0.100 0.000 2.127 54 I HA -0.554 3.592 4.170 -0.039 0.000 0.241 54 I C 1.417 177.510 176.117 -0.039 0.000 1.075 54 I CA 4.181 65.451 61.300 -0.050 0.000 1.334 54 I CB -0.556 37.425 38.000 -0.031 0.000 1.040 54 I HN -0.030 8.108 8.210 -0.120 0.000 0.405 55 A N -1.434 121.360 122.820 -0.044 0.000 2.076 55 A HA -0.293 4.017 4.320 -0.017 0.000 0.220 55 A C 1.956 179.521 177.584 -0.032 0.000 1.160 55 A CA 2.830 54.849 52.037 -0.030 0.000 0.653 55 A CB -1.013 17.969 19.000 -0.030 0.000 0.801 55 A HN -0.450 7.666 8.150 -0.056 0.000 0.455 56 G N -4.673 104.099 108.800 -0.047 0.000 2.494 56 G HA2 -0.134 3.807 3.960 -0.031 0.000 0.216 56 G HA3 -0.134 3.795 3.960 -0.051 0.000 0.216 56 G C 1.142 176.026 174.900 -0.027 0.000 1.140 56 G CA 0.955 46.031 45.100 -0.039 0.000 0.801 56 G HN -0.193 7.889 8.290 -0.065 0.169 0.536 57 K N 0.356 120.740 120.400 -0.026 0.000 2.202 57 K HA 0.105 4.417 4.320 -0.012 0.000 0.201 57 K C 1.515 178.111 176.600 -0.007 0.000 1.051 57 K CA 0.825 57.103 56.287 -0.015 0.000 0.977 57 K CB 0.704 33.195 32.500 -0.014 0.000 0.792 57 K HN -0.465 7.616 8.250 -0.034 0.148 0.469 58 L N -1.787 119.432 121.223 -0.007 0.000 2.688 58 L HA 0.144 4.487 4.340 0.004 0.000 0.234 58 L C 0.130 177.002 176.870 0.004 0.000 1.192 58 L CA -1.118 53.723 54.840 0.002 0.000 0.984 58 L CB -1.294 40.769 42.059 0.006 0.000 1.232 58 L HN 0.178 8.400 8.230 -0.012 0.000 0.465 59 Q N -0.967 118.832 119.800 -0.002 0.000 2.376 59 Q HA -0.367 4.158 4.340 -0.003 -0.187 0.211 59 Q C 1.564 177.568 176.000 0.006 0.000 0.986 59 Q CA 2.861 58.663 55.803 -0.001 0.000 0.886 59 Q CB -0.631 28.104 28.738 -0.005 0.000 0.927 59 Q HN 0.187 8.342 8.270 -0.005 0.111 0.457 60 E N -3.695 116.510 120.200 0.009 0.000 2.110 60 E HA -0.201 4.156 4.350 0.013 0.000 0.193 60 E C 1.333 177.946 176.600 0.023 0.000 0.988 60 E CA 1.957 58.365 56.400 0.014 0.000 0.804 60 E CB -0.212 29.497 29.700 0.014 0.000 0.745 60 E HN -0.015 8.278 8.360 0.007 0.072 0.458 61 S N -2.261 113.454 115.700 0.026 0.000 2.731 61 S HA 0.155 4.654 4.470 0.047 0.000 0.244 61 S C -0.060 174.563 174.600 0.038 0.000 1.084 61 S CA 1.287 59.511 58.200 0.039 0.000 0.877 61 S CB 3.049 66.275 63.200 0.042 0.000 0.798 61 S HN -0.164 8.035 8.310 0.021 0.123 0.496 62 V N 3.431 123.361 119.914 0.026 0.000 2.479 62 V HA 0.004 4.140 4.120 0.027 0.000 0.281 62 V C -1.458 174.639 176.094 0.004 0.000 1.031 62 V CA -1.085 61.226 62.300 0.018 0.000 1.038 62 V CB 0.068 31.897 31.823 0.011 0.000 0.981 62 V HN -0.045 8.158 8.190 0.022 0.000 0.478 63 P HA -0.052 4.354 4.420 -0.022 0.000 0.214 63 P C -0.708 176.577 177.300 -0.025 0.000 1.162 63 P CA 1.375 64.461 63.100 -0.024 0.000 0.874 63 P CB 0.569 32.239 31.700 -0.049 0.000 0.784 64 D N -5.533 114.853 120.400 -0.022 0.000 2.609 64 D HA 0.184 4.812 4.640 -0.021 0.000 0.239 64 D C -1.938 174.353 176.300 -0.016 0.000 1.229 64 D CA -2.658 51.329 54.000 -0.021 0.000 0.808 64 D CB 2.286 43.070 40.800 -0.026 0.000 1.448 64 D HN -0.741 7.618 8.370 -0.019 0.000 0.433 65 P HA -0.041 4.370 4.420 -0.015 0.000 0.223 65 P C -0.449 176.846 177.300 -0.008 0.000 1.151 65 P CA 1.553 64.644 63.100 -0.015 0.000 0.787 65 P CB 0.760 32.446 31.700 -0.023 0.000 0.788 66 E N -3.173 117.022 120.200 -0.009 0.000 2.250 66 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 66 E C 0.533 177.130 176.600 -0.005 0.000 0.986 66 E CA 1.852 58.249 56.400 -0.005 0.000 0.849 66 E CB -0.090 29.606 29.700 -0.008 0.000 0.797 66 E HN 0.260 8.570 8.360 -0.013 0.043 0.482 67 L N -4.750 116.467 121.223 -0.010 0.000 2.645 67 L HA 0.015 4.350 4.340 -0.009 0.000 0.234 67 L C -1.038 175.833 176.870 0.003 0.000 1.165 67 L CA -0.347 54.486 54.840 -0.011 0.000 0.944 67 L CB -2.319 39.723 42.059 -0.028 0.000 1.149 67 L HN -0.240 7.885 8.230 -0.014 0.096 0.446 68 I N -8.624 111.950 120.570 0.007 0.000 3.466 68 I HA 0.505 4.769 4.170 0.024 -0.080 0.311 68 I C -1.947 174.181 176.117 0.019 0.000 1.155 68 I CA -2.642 58.668 61.300 0.017 0.000 0.959 68 I CB 3.825 41.835 38.000 0.016 0.000 1.332 68 I HN -0.968 7.132 8.210 0.004 0.112 0.483 69 D N -3.013 117.402 120.400 0.026 0.000 2.643 69 D HA 0.316 4.970 4.640 0.024 0.000 0.283 69 D C -2.242 174.078 176.300 0.034 0.000 1.242 69 D CA -1.070 52.947 54.000 0.028 0.000 0.863 69 D CB 4.665 45.484 40.800 0.030 0.000 1.382 69 D HN -0.147 8.241 8.370 0.030 0.000 0.444 70 L N 0.548 121.791 121.223 0.034 0.000 2.341 70 L HA 0.442 4.923 4.340 0.051 -0.111 0.278 70 L C -2.117 174.782 176.870 0.048 0.000 1.005 70 L CA -1.109 53.755 54.840 0.041 0.000 0.818 70 L CB 3.232 45.309 42.059 0.030 0.000 1.259 70 L HN 0.517 8.765 8.230 0.030 0.000 0.418 71 I N 3.766 124.385 120.570 0.081 0.000 2.406 71 I HA 0.355 4.670 4.170 0.051 -0.115 0.290 71 I C -2.202 174.002 176.117 0.145 0.000 0.999 71 I CA -2.674 58.679 61.300 0.088 0.000 1.124 71 I CB 0.814 38.866 38.000 0.086 0.000 1.289 71 I HN 0.980 9.151 8.210 0.100 0.099 0.441 72 Y N 7.880 128.146 120.300 -0.057 0.000 2.492 72 Y HA 0.402 4.956 4.550 0.006 0.000 0.346 72 Y C -0.449 175.419 175.900 -0.055 0.000 0.997 72 Y CA -0.185 57.879 58.100 -0.060 0.000 1.025 72 Y CB 4.119 42.497 38.460 -0.137 0.000 1.263 72 Y HN 0.911 9.132 8.280 0.075 0.105 0.454 73 C N 7.305 126.175 119.300 -0.717 0.000 4.331 73 C HA -0.379 3.788 4.460 -0.488 0.000 0.293 73 C C -0.142 174.751 174.990 -0.161 0.000 1.436 73 C CA 0.389 59.135 59.018 -0.455 0.000 1.993 73 C CB -1.554 26.010 27.740 -0.293 0.000 1.266 73 C HN 1.081 8.712 8.230 -0.998 0.000 0.795 74 G N -2.733 106.000 108.800 -0.112 0.000 2.143 74 G HA2 -0.414 3.511 3.960 -0.057 0.000 0.248 74 G HA3 -0.414 3.512 3.960 -0.057 0.000 0.248 74 G C -1.652 173.237 174.900 -0.020 0.000 0.991 74 G CA 0.184 45.250 45.100 -0.057 0.000 0.689 74 G HN 0.284 8.468 8.290 -0.122 0.033 0.522 75 R N -2.246 118.250 120.500 -0.007 0.000 2.604 75 R HA 0.322 4.677 4.340 0.025 0.000 0.281 75 R C -1.507 174.799 176.300 0.010 0.000 1.020 75 R CA -1.750 54.363 56.100 0.021 0.000 0.899 75 R CB 2.577 32.913 30.300 0.060 0.000 1.205 75 R HN -0.229 7.844 8.270 -0.022 0.183 0.450 76 K N 3.864 124.279 120.400 0.025 0.000 2.336 76 K HA 0.044 4.540 4.320 0.017 -0.166 0.262 76 K C -0.440 176.155 176.600 -0.008 0.000 0.992 76 K CA 0.695 56.993 56.287 0.019 0.000 0.927 76 K CB 0.853 33.375 32.500 0.037 0.000 0.956 76 K HN 0.329 8.600 8.250 0.036 0.000 0.495 77 L N 2.757 123.967 121.223 -0.020 0.000 2.325 77 L HA 0.339 4.684 4.340 0.009 0.000 0.281 77 L C -0.647 176.271 176.870 0.081 0.000 1.004 77 L CA -1.206 53.623 54.840 -0.018 0.000 0.823 77 L CB 1.266 43.244 42.059 -0.134 0.000 1.236 77 L HN 0.259 8.489 8.230 0.000 0.000 0.415 78 K N 3.391 123.874 120.400 0.138 0.000 2.180 78 K HA -0.090 4.260 4.320 0.051 0.000 0.251 78 K C 0.629 177.258 176.600 0.048 0.000 1.014 78 K CA 0.287 56.615 56.287 0.068 0.000 0.913 78 K CB 0.838 33.356 32.500 0.031 0.000 1.008 78 K HN -0.090 8.303 8.250 0.238 0.000 0.490 79 D N -3.100 117.312 120.400 0.020 0.000 2.328 79 D HA -0.110 4.550 4.640 0.035 0.000 0.226 79 D C -0.556 175.735 176.300 -0.016 0.000 1.066 79 D CA 0.981 54.990 54.000 0.016 0.000 0.861 79 D CB -0.421 40.389 40.800 0.017 0.000 0.912 79 D HN 0.433 8.812 8.370 0.015 0.000 0.521 80 D N -2.301 118.067 120.400 -0.053 0.000 2.440 80 D HA 0.201 4.795 4.640 -0.077 0.000 0.216 80 D C -0.803 175.376 176.300 -0.202 0.000 1.150 80 D CA 0.035 53.974 54.000 -0.103 0.000 0.832 80 D CB -0.239 40.499 40.800 -0.102 0.000 0.992 80 D HN -0.007 8.240 8.370 -0.046 0.095 0.502 81 Q N -1.245 118.438 119.800 -0.196 0.000 2.252 81 Q HA 0.449 4.410 4.340 -0.632 0.000 0.256 81 Q C -0.851 175.086 176.000 -0.106 0.000 1.020 81 Q CA -1.594 53.991 55.803 -0.363 0.000 0.913 81 Q CB 2.584 31.085 28.738 -0.396 0.000 1.286 81 Q HN -0.670 7.479 8.270 -0.085 0.070 0.480 82 T N -4.904 109.628 114.554 -0.036 0.000 2.916 82 T HA 0.572 5.152 4.350 0.079 -0.183 0.292 82 T C 0.839 175.650 174.700 0.185 0.000 1.064 82 T CA -2.708 59.446 62.100 0.090 0.000 1.011 82 T CB 3.143 72.058 68.868 0.078 0.000 1.152 82 T HN -0.091 8.078 8.240 -0.119 0.000 0.510 83 L N 0.278 121.587 121.223 0.144 0.000 2.079 83 L HA -0.328 4.097 4.340 0.143 0.000 0.210 83 L C 0.990 177.951 176.870 0.151 0.000 1.081 83 L CA 3.975 58.898 54.840 0.138 0.000 0.752 83 L CB -0.818 41.294 42.059 0.090 0.000 0.896 83 L HN 0.035 8.334 8.230 0.115 0.000 0.433 84 D N -3.470 117.007 120.400 0.128 0.000 2.194 84 D HA -0.279 4.414 4.640 0.089 0.000 0.204 84 D C 1.841 178.203 176.300 0.104 0.000 0.964 84 D CA 2.593 56.652 54.000 0.099 0.000 0.846 84 D CB 0.096 40.934 40.800 0.062 0.000 0.962 84 D HN -0.099 8.322 8.370 0.113 0.016 0.490 85 F N 0.430 120.361 119.950 -0.032 0.000 2.095 85 F HA -0.359 4.110 4.527 -0.097 0.000 0.298 85 F C 0.957 176.670 175.800 -0.145 0.000 1.104 85 F CA 2.648 60.573 58.000 -0.125 0.000 1.232 85 F CB 0.301 39.165 39.000 -0.228 0.000 0.987 85 F HN -0.818 7.536 8.300 0.251 0.097 0.475 86 Y N -5.064 115.423 120.300 0.312 0.000 2.365 86 Y HA -0.124 4.556 4.550 0.217 0.000 0.293 86 Y C 0.210 176.160 175.900 0.083 0.000 1.119 86 Y CA 1.799 60.021 58.100 0.202 0.000 1.203 86 Y CB 0.775 39.334 38.460 0.164 0.000 1.026 86 Y HN -0.664 7.858 8.280 0.403 0.000 0.549 87 G N -2.301 106.612 108.800 0.188 0.000 2.138 87 G HA2 -0.311 3.700 3.960 0.084 0.000 0.193 87 G HA3 -0.311 3.725 3.960 0.126 0.000 0.193 87 G C -0.172 174.785 174.900 0.094 0.000 0.998 87 G CA -0.222 44.950 45.100 0.120 0.000 0.668 87 G HN -0.675 7.656 8.290 0.194 0.076 0.516 88 I N -1.034 119.544 120.570 0.014 0.000 2.752 88 I HA -0.269 3.822 4.170 -0.131 0.000 0.287 88 I C -0.753 175.373 176.117 0.015 0.000 1.188 88 I CA 1.055 62.290 61.300 -0.108 0.000 1.427 88 I CB 0.753 38.590 38.000 -0.271 0.000 1.365 88 I HN -0.489 7.750 8.210 0.048 0.000 0.585 89 Q N 4.398 124.165 119.800 -0.055 0.000 2.451 89 Q HA 0.377 4.605 4.340 -0.186 0.000 0.281 89 Q C -2.355 173.336 176.000 -0.515 0.000 1.099 89 Q CA -2.822 52.854 55.803 -0.212 0.000 0.806 89 Q CB 2.951 31.602 28.738 -0.145 0.000 1.419 89 Q HN 0.115 8.366 8.270 -0.033 0.000 0.427 90 P HA -0.064 3.475 4.420 -1.646 -0.107 0.264 90 P C -1.179 175.568 177.300 -0.921 0.000 1.537 90 P CA 0.413 62.668 63.100 -1.407 0.000 1.189 90 P CB -0.884 29.824 31.700 -1.654 0.000 1.687 91 G N 3.700 112.123 108.800 -0.628 0.000 3.655 91 G HA2 -0.121 3.709 3.960 -0.215 0.000 0.219 91 G HA3 -0.121 3.704 3.960 -0.224 0.000 0.219 91 G C 0.056 174.903 174.900 -0.088 0.000 0.933 91 G CA 0.312 45.235 45.100 -0.295 0.000 0.856 91 G HN -0.010 7.965 8.290 -0.525 0.000 0.523 92 S N 2.269 117.924 115.700 -0.076 0.000 2.634 92 S HA 0.110 4.599 4.470 0.031 0.000 0.254 92 S C -1.163 173.463 174.600 0.044 0.000 1.299 92 S CA 1.196 59.422 58.200 0.043 0.000 0.974 92 S CB 0.739 64.065 63.200 0.209 0.000 1.001 92 S HN -0.438 7.784 8.310 -0.146 0.000 0.584 93 T N 1.144 115.729 114.554 0.052 0.000 2.879 93 T HA 0.420 4.962 4.350 -0.016 -0.202 0.290 93 T C -0.541 174.126 174.700 -0.056 0.000 0.993 93 T CA -0.586 61.497 62.100 -0.028 0.000 0.975 93 T CB 1.470 70.282 68.868 -0.094 0.000 0.981 93 T HN -0.238 8.042 8.240 0.067 0.000 0.439 94 V N 0.891 120.768 119.914 -0.061 0.000 3.096 94 V HA 0.487 4.651 4.120 0.074 0.000 0.319 94 V C -2.024 173.913 176.094 -0.261 0.000 1.082 94 V CA -2.821 59.462 62.300 -0.028 0.000 1.022 94 V CB 2.486 34.359 31.823 0.084 0.000 1.103 94 V HN 0.451 8.611 8.190 -0.049 0.000 0.455 95 H N 0.126 119.224 119.070 0.047 0.000 2.600 95 H HA 0.825 5.655 4.556 0.024 -0.260 0.357 95 H C -0.307 175.036 175.328 0.025 0.000 1.106 95 H CA -1.829 54.234 56.048 0.025 0.000 1.193 95 H CB 3.702 33.469 29.762 0.008 0.000 1.594 95 H HN 0.547 8.913 8.280 0.143 0.000 0.526 96 V N 4.298 124.291 119.914 0.132 0.000 2.509 96 V HA 0.287 4.611 4.120 0.070 -0.162 0.284 96 V C -1.760 174.382 176.094 0.080 0.000 1.047 96 V CA -0.347 62.002 62.300 0.082 0.000 0.952 96 V CB 1.379 33.233 31.823 0.053 0.000 0.988 96 V HN 0.184 8.454 8.190 0.133 0.000 0.469 97 L N 7.276 128.535 121.223 0.061 0.000 2.381 97 L HA 0.427 4.798 4.340 0.052 0.000 0.274 97 L C -2.165 174.733 176.870 0.046 0.000 0.988 97 L CA -1.771 53.099 54.840 0.051 0.000 0.824 97 L CB 3.545 45.630 42.059 0.043 0.000 1.263 97 L HN 0.221 8.483 8.230 0.055 0.000 0.410 98 R N 4.322 124.853 120.500 0.052 0.000 2.340 98 R HA -0.032 4.334 4.340 0.045 0.000 0.300 98 R C 0.356 176.688 176.300 0.053 0.000 1.069 98 R CA 0.422 56.555 56.100 0.055 0.000 0.984 98 R CB 0.472 30.820 30.300 0.079 0.000 1.003 98 R HN 0.298 8.601 8.270 0.055 0.000 0.459 99 K N 3.737 124.162 120.400 0.042 0.000 2.009 99 K HA -0.238 4.104 4.320 0.036 0.000 0.210 99 K C 0.811 177.442 176.600 0.052 0.000 1.049 99 K CA 2.680 58.990 56.287 0.038 0.000 0.929 99 K CB 0.378 32.892 32.500 0.024 0.000 0.714 99 K HN 0.090 8.361 8.250 0.034 0.000 0.440 100 S N -4.878 110.859 115.700 0.062 0.000 2.688 100 S HA 0.056 4.594 4.470 0.113 0.000 0.275 100 S C -1.806 172.886 174.600 0.153 0.000 1.175 100 S CA -1.046 57.213 58.200 0.097 0.000 0.818 100 S CB 1.244 64.483 63.200 0.066 0.000 1.157 100 S HN -0.447 7.892 8.310 0.048 0.000 0.482 101 W N 2.233 123.535 121.300 0.003 0.000 2.237 101 W HA 0.241 4.902 4.660 0.003 0.000 0.335 101 W C 0.379 176.899 176.519 0.002 0.000 1.230 101 W CA -0.524 56.822 57.345 0.002 0.000 1.253 101 W CB 1.079 30.540 29.460 0.002 0.000 1.129 101 W HN 0.073 8.432 8.180 0.298 0.000 0.590 102 S N 2.000 116.853 115.700 -1.412 0.000 2.404 102 S HA -0.286 3.768 4.470 -0.692 0.000 0.230 102 S C 0.607 174.622 174.600 -0.975 0.000 1.046 102 S CA 2.430 59.855 58.200 -1.291 0.000 1.135 102 S CB 0.273 62.516 63.200 -1.595 0.000 1.056 102 S HN 0.205 7.589 8.310 -1.544 0.000 0.426 103 G N -1.852 106.197 108.800 -1.252 0.000 4.426 103 G HA2 -0.119 3.768 3.960 -0.123 0.000 0.182 103 G HA3 -0.119 3.706 3.960 -0.225 0.000 0.182 103 G C -2.603 172.414 174.900 0.195 0.000 1.373 103 G CA 0.039 44.964 45.100 -0.292 0.000 0.879 103 G HN -0.152 6.634 8.290 -2.506 0.000 0.294 104 P HA 0.044 4.600 4.420 0.228 0.000 0.264 104 P C -0.896 176.763 177.300 0.598 0.000 1.537 104 P CA -0.580 62.724 63.100 0.340 0.000 1.189 104 P CB -1.110 30.710 31.700 0.201 0.000 1.687 105 S N 4.127 120.092 115.700 0.443 0.000 2.626 105 S HA -0.096 4.267 4.470 -0.179 0.000 0.303 105 S C -0.193 174.411 174.600 0.006 0.000 1.256 105 S CA 1.502 59.757 58.200 0.092 0.000 1.069 105 S CB 0.457 63.666 63.200 0.014 0.000 0.807 105 S HN -0.287 8.241 8.310 0.362 0.000 0.500 106 S N 4.974 120.576 115.700 -0.164 0.000 2.590 106 S HA 0.037 4.467 4.470 -0.066 0.000 0.286 106 S C -0.254 174.236 174.600 -0.183 0.000 1.147 106 S CA -0.211 57.930 58.200 -0.097 0.000 0.963 106 S CB 0.379 63.594 63.200 0.024 0.000 1.124 106 S HN 0.143 8.193 8.310 -0.433 0.000 0.458 107 G N 0.000 108.718 108.800 -0.136 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.898 3.960 -0.104 0.000 0.244 107 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 107 G HN 0.000 8.230 8.290 -0.100 0.000 0.925