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 1wf2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKTD PRSMNSRVFI GNLNTLVVKK SDVEAIFSKY GKIVGCSVHK DATA SEQUENCE GFAFVQYVNE RNARAAVAGE DGRMIAGQVL DINLAAEPKV NRSGPSSG 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 0.862 116.557 115.700 -0.008 0.000 2.546 2 S HA 0.014 4.478 4.470 -0.010 0.000 0.290 2 S C -0.121 174.475 174.600 -0.007 0.000 1.262 2 S CA 0.551 58.746 58.200 -0.008 0.000 1.083 2 S CB 0.583 63.780 63.200 -0.005 0.000 0.859 2 S HN -0.085 8.221 8.310 -0.006 0.000 0.495 3 S N 4.896 120.591 115.700 -0.009 0.000 2.478 3 S HA 0.189 4.656 4.470 -0.006 0.000 0.312 3 S C -0.380 174.217 174.600 -0.005 0.000 1.094 3 S CA -0.425 57.770 58.200 -0.008 0.000 1.081 3 S CB 2.024 65.217 63.200 -0.011 0.000 1.007 3 S HN -0.020 8.283 8.310 -0.012 0.000 0.475 4 G N 1.672 110.472 108.800 -0.000 0.000 2.437 4 G HA2 0.092 4.056 3.960 0.007 0.000 0.319 4 G HA3 0.092 4.056 3.960 0.007 0.000 0.319 4 G C -0.683 174.222 174.900 0.009 0.000 1.158 4 G CA -0.267 44.836 45.100 0.006 0.000 0.899 4 G HN 0.032 8.322 8.290 -0.000 0.000 0.502 5 S N -0.496 115.216 115.700 0.019 0.000 3.590 5 S HA -0.150 4.345 4.470 0.043 0.000 0.527 5 S C -0.802 173.805 174.600 0.012 0.000 0.745 5 S CA 0.923 59.138 58.200 0.025 0.000 1.392 5 S CB -0.607 62.605 63.200 0.020 0.000 0.906 5 S HN 0.308 8.633 8.310 0.025 0.000 0.760 6 S N 2.810 118.516 115.700 0.010 0.000 2.615 6 S HA 0.147 4.601 4.470 -0.027 0.000 0.268 6 S C -1.668 172.902 174.600 -0.050 0.000 1.146 6 S CA 0.234 58.420 58.200 -0.022 0.000 0.818 6 S CB 1.634 64.820 63.200 -0.024 0.000 1.111 6 S HN 0.073 8.403 8.310 0.033 0.000 0.465 7 G N 1.652 110.400 108.800 -0.087 0.000 3.743 7 G HA2 0.066 3.977 3.960 -0.082 0.000 0.289 7 G HA3 0.066 3.886 3.960 -0.234 0.000 0.289 7 G C -1.669 173.190 174.900 -0.069 0.000 2.097 7 G CA 0.618 45.653 45.100 -0.109 0.000 0.624 7 G HN 0.263 8.513 8.290 -0.067 0.000 0.402 8 K N 1.130 121.456 120.400 -0.124 0.000 2.208 8 K HA 0.476 4.739 4.320 -0.095 0.000 0.241 8 K C -0.827 175.639 176.600 -0.223 0.000 1.087 8 K CA -1.458 54.752 56.287 -0.128 0.000 0.883 8 K CB 2.401 34.848 32.500 -0.088 0.000 1.360 8 K HN -0.052 8.115 8.250 -0.139 0.000 0.496 9 T N 0.010 114.462 114.554 -0.169 0.000 3.064 9 T HA 0.238 4.444 4.350 -0.241 0.000 0.367 9 T C -1.118 173.515 174.700 -0.112 0.000 1.202 9 T CA -0.432 61.565 62.100 -0.173 0.000 1.133 9 T CB -0.598 68.192 68.868 -0.129 0.000 1.074 9 T HN 0.044 8.208 8.240 -0.127 0.000 0.519 10 D N 3.680 124.018 120.400 -0.105 0.000 2.619 10 D HA 0.274 4.876 4.640 -0.063 0.000 0.241 10 D C -2.412 173.852 176.300 -0.060 0.000 1.087 10 D CA -3.087 50.871 54.000 -0.071 0.000 0.851 10 D CB 1.051 41.814 40.800 -0.062 0.000 1.474 10 D HN -0.198 8.097 8.370 -0.126 0.000 0.478 11 P HA 0.160 4.561 4.420 -0.031 0.000 0.274 11 P C -1.224 176.059 177.300 -0.028 0.000 1.291 11 P CA -0.083 62.998 63.100 -0.031 0.000 0.815 11 P CB 0.688 32.374 31.700 -0.023 0.000 0.897 12 R N 4.464 124.947 120.500 -0.028 0.000 2.610 12 R HA 0.127 4.455 4.340 -0.021 0.000 0.171 12 R C -0.361 175.930 176.300 -0.016 0.000 0.892 12 R CA 0.503 56.590 56.100 -0.023 0.000 1.086 12 R CB 2.081 32.364 30.300 -0.028 0.000 1.320 12 R HN 0.511 8.763 8.270 -0.030 0.000 0.582 13 S N -0.710 114.981 115.700 -0.015 0.000 2.828 13 S HA 0.259 4.727 4.470 -0.004 0.000 0.149 13 S C -1.399 173.199 174.600 -0.003 0.000 0.924 13 S CA 0.507 58.703 58.200 -0.007 0.000 1.044 13 S CB -0.084 63.113 63.200 -0.005 0.000 1.595 13 S HN 0.072 8.369 8.310 -0.021 0.000 0.454 14 M N -0.731 118.870 119.600 0.001 0.000 2.833 14 M HA 0.336 4.827 4.480 0.018 0.000 0.270 14 M C -1.878 174.435 176.300 0.021 0.000 1.209 14 M CA 0.813 56.120 55.300 0.012 0.000 0.826 14 M CB 1.230 33.831 32.600 0.002 0.000 1.657 14 M HN -0.611 7.679 8.290 -0.001 0.000 0.492 15 N N -0.665 118.058 118.700 0.038 0.000 2.216 15 N HA 0.123 4.883 4.740 0.034 0.000 0.282 15 N C -0.428 175.123 175.510 0.068 0.000 0.914 15 N CA 0.864 53.940 53.050 0.043 0.000 0.805 15 N CB 0.813 39.321 38.487 0.036 0.000 1.883 15 N HN 0.107 8.517 8.380 0.050 0.000 0.871 16 S N 2.840 118.594 115.700 0.089 0.000 2.485 16 S HA 0.008 4.546 4.470 0.113 0.000 0.312 16 S C -1.211 173.502 174.600 0.189 0.000 1.102 16 S CA 0.115 58.397 58.200 0.137 0.000 1.066 16 S CB -0.532 62.767 63.200 0.164 0.000 1.102 16 S HN -0.146 8.213 8.310 0.082 0.000 0.519 17 R N 5.190 125.812 120.500 0.202 0.000 2.740 17 R HA 0.668 5.339 4.340 0.293 -0.155 0.273 17 R C -1.791 174.706 176.300 0.327 0.000 0.998 17 R CA -0.853 55.409 56.100 0.270 0.000 0.900 17 R CB 4.747 35.176 30.300 0.216 0.000 1.223 17 R HN -0.398 7.972 8.270 0.166 0.000 0.466 18 V N 1.756 121.925 119.914 0.426 0.000 2.569 18 V HA 0.211 4.513 4.120 0.304 0.000 0.301 18 V C -2.346 173.938 176.094 0.316 0.000 1.044 18 V CA -0.909 61.612 62.300 0.369 0.000 0.874 18 V CB 3.018 35.099 31.823 0.429 0.000 1.002 18 V HN 0.729 9.210 8.190 0.484 0.000 0.424 19 F N 10.334 130.281 119.950 -0.006 0.000 2.377 19 F HA 0.393 4.335 4.527 -1.143 -0.101 0.360 19 F C -1.991 173.654 175.800 -0.257 0.000 1.147 19 F CA -2.674 55.041 58.000 -0.474 0.000 1.170 19 F CB 0.326 39.109 39.000 -0.363 0.000 1.339 19 F HN 0.149 8.642 8.300 0.322 0.000 0.552 20 I N 8.566 128.789 120.570 -0.578 0.000 2.347 20 I HA 0.007 3.986 4.170 -0.319 0.000 0.294 20 I C -1.082 174.623 176.117 -0.687 0.000 1.090 20 I CA -0.025 61.013 61.300 -0.437 0.000 1.314 20 I CB -0.475 37.434 38.000 -0.151 0.000 1.423 20 I HN 0.949 8.781 8.210 -0.457 0.104 0.503 21 G N 4.484 112.819 108.800 -0.775 0.000 2.521 21 G HA2 0.344 4.022 3.960 -0.470 0.000 0.323 21 G HA3 0.344 3.922 3.960 -0.661 -0.015 0.323 21 G C -0.755 174.027 174.900 -0.197 0.000 1.211 21 G CA -1.918 42.839 45.100 -0.572 0.000 0.979 21 G HN 0.423 8.227 8.290 -0.640 0.102 0.490 22 N N -1.654 117.003 118.700 -0.072 0.000 2.716 22 N HA -0.452 4.292 4.740 0.007 0.000 0.250 22 N C -1.248 174.243 175.510 -0.031 0.000 1.033 22 N CA 0.889 53.924 53.050 -0.025 0.000 0.727 22 N CB -0.591 37.882 38.487 -0.022 0.000 0.950 22 N HN 0.244 8.614 8.380 -0.017 0.000 0.541 23 L N -1.841 119.359 121.223 -0.039 0.000 2.261 23 L HA 0.150 4.476 4.340 -0.023 0.000 0.289 23 L C -0.699 176.151 176.870 -0.033 0.000 1.059 23 L CA -0.591 54.226 54.840 -0.038 0.000 0.816 23 L CB 0.487 42.511 42.059 -0.059 0.000 1.191 23 L HN -0.902 7.304 8.230 -0.036 0.002 0.431 24 N N 8.140 126.827 118.700 -0.021 0.000 2.950 24 N HA -0.027 4.701 4.740 -0.021 0.000 0.313 24 N C 0.411 175.902 175.510 -0.031 0.000 1.213 24 N CA -0.624 52.414 53.050 -0.020 0.000 1.184 24 N CB -1.402 37.078 38.487 -0.010 0.000 1.454 24 N HN 0.780 9.153 8.380 -0.012 0.000 0.532 25 T N -1.859 112.666 114.554 -0.048 0.000 2.946 25 T HA -0.334 4.150 4.350 -0.060 -0.171 0.271 25 T C 1.081 175.752 174.700 -0.047 0.000 1.104 25 T CA 3.252 65.316 62.100 -0.061 0.000 1.114 25 T CB -0.232 68.582 68.868 -0.091 0.000 0.867 25 T HN 0.577 8.730 8.240 -0.055 0.054 0.513 26 L N -0.896 120.305 121.223 -0.037 0.000 2.456 26 L HA -0.227 4.094 4.340 -0.031 0.000 0.224 26 L C 0.618 177.475 176.870 -0.023 0.000 1.148 26 L CA 2.102 56.925 54.840 -0.028 0.000 0.825 26 L CB 0.264 42.310 42.059 -0.022 0.000 0.937 26 L HN -0.363 7.901 8.230 -0.035 -0.055 0.450 27 V N -3.947 115.954 119.914 -0.022 0.000 3.141 27 V HA -0.016 4.095 4.120 -0.016 0.000 0.225 27 V C 0.044 176.127 176.094 -0.017 0.000 1.352 27 V CA 1.178 63.469 62.300 -0.016 0.000 1.316 27 V CB 2.979 34.796 31.823 -0.010 0.000 1.126 27 V HN -0.119 7.867 8.190 -0.025 0.189 0.493 28 V N 0.076 119.979 119.914 -0.018 0.000 2.715 28 V HA -0.228 3.887 4.120 -0.008 0.000 0.299 28 V C -0.546 175.528 176.094 -0.034 0.000 1.054 28 V CA 0.943 63.233 62.300 -0.017 0.000 1.077 28 V CB 0.081 31.898 31.823 -0.010 0.000 0.972 28 V HN 0.155 8.220 8.190 -0.019 0.114 0.484 29 K N 5.322 125.703 120.400 -0.033 0.000 2.393 29 K HA 0.138 4.425 4.320 -0.056 0.000 0.241 29 K C 0.970 177.530 176.600 -0.067 0.000 1.055 29 K CA -1.180 55.078 56.287 -0.048 0.000 0.951 29 K CB 2.258 34.736 32.500 -0.036 0.000 1.285 29 K HN -0.095 8.143 8.250 -0.021 0.000 0.500 30 K N 0.625 120.978 120.400 -0.079 0.000 2.062 30 K HA -0.209 4.031 4.320 -0.134 0.000 0.205 30 K C 2.042 178.589 176.600 -0.088 0.000 1.051 30 K CA 3.345 59.570 56.287 -0.104 0.000 0.941 30 K CB -0.035 32.403 32.500 -0.105 0.000 0.719 30 K HN 0.451 8.659 8.250 -0.071 0.000 0.440 31 S N -2.042 113.623 115.700 -0.057 0.000 2.442 31 S HA -0.295 4.149 4.470 -0.043 0.000 0.236 31 S C 1.863 176.454 174.600 -0.015 0.000 1.007 31 S CA 3.384 61.562 58.200 -0.037 0.000 0.965 31 S CB -0.396 62.788 63.200 -0.026 0.000 0.773 31 S HN 0.055 8.334 8.310 -0.051 0.000 0.504 32 D N 0.775 121.167 120.400 -0.014 0.000 2.194 32 D HA -0.088 4.570 4.640 0.031 0.000 0.204 32 D C 1.143 177.484 176.300 0.069 0.000 0.964 32 D CA 2.819 56.833 54.000 0.023 0.000 0.846 32 D CB -0.002 40.808 40.800 0.017 0.000 0.962 32 D HN 0.148 8.352 8.370 -0.030 0.148 0.490 33 V N -1.536 118.366 119.914 -0.020 0.000 3.354 33 V HA -0.141 4.083 4.120 0.173 0.000 0.258 33 V C 1.280 177.231 176.094 -0.238 0.000 1.159 33 V CA 2.435 64.645 62.300 -0.150 0.000 1.125 33 V CB 0.581 32.170 31.823 -0.390 0.000 0.774 33 V HN -0.582 7.445 8.190 -0.073 0.120 0.464 34 E N -0.185 119.951 120.200 -0.107 0.000 2.276 34 E HA -0.097 4.162 4.350 -0.152 0.000 0.193 34 E C 0.186 176.804 176.600 0.031 0.000 0.983 34 E CA 1.825 58.177 56.400 -0.080 0.000 0.861 34 E CB 0.396 30.042 29.700 -0.089 0.000 0.817 34 E HN 0.294 8.367 8.360 -0.076 0.241 0.485 35 A N -2.112 120.743 122.820 0.059 0.000 1.887 35 A HA 0.032 4.374 4.320 0.038 0.000 0.212 35 A C 1.311 178.955 177.584 0.099 0.000 1.198 35 A CA 1.982 54.053 52.037 0.058 0.000 0.628 35 A CB 0.513 19.530 19.000 0.028 0.000 0.847 35 A HN -0.170 7.905 8.150 0.048 0.103 0.449 36 I N -2.432 118.245 120.570 0.178 0.000 2.361 36 I HA -0.396 3.794 4.170 0.033 0.000 0.251 36 I C 1.846 178.065 176.117 0.171 0.000 1.133 36 I CA 3.002 64.402 61.300 0.167 0.000 1.413 36 I CB 0.131 38.272 38.000 0.236 0.000 1.073 36 I HN -0.679 7.647 8.210 0.193 0.000 0.424 37 F N -3.984 116.008 119.950 0.071 0.000 2.754 37 F HA 0.070 4.871 4.527 0.457 0.000 0.297 37 F C 1.865 177.746 175.800 0.135 0.000 1.122 37 F CA 0.422 58.553 58.000 0.218 0.000 1.400 37 F CB 0.216 39.298 39.000 0.136 0.000 1.117 37 F HN -0.788 7.894 8.300 0.661 0.015 0.587 38 S N 0.141 115.952 115.700 0.184 0.000 2.507 38 S HA -0.173 4.500 4.470 0.092 -0.148 0.235 38 S C 1.233 175.868 174.600 0.059 0.000 0.988 38 S CA 2.534 60.789 58.200 0.092 0.000 0.944 38 S CB -0.590 62.635 63.200 0.041 0.000 0.762 38 S HN -0.513 7.702 8.310 0.173 0.198 0.526 39 K N -1.194 119.184 120.400 -0.037 0.000 2.379 39 K HA 0.019 4.294 4.320 -0.076 0.000 0.194 39 K C 0.499 177.011 176.600 -0.147 0.000 1.031 39 K CA 1.558 57.743 56.287 -0.169 0.000 1.037 39 K CB -0.389 31.909 32.500 -0.337 0.000 0.824 39 K HN -0.692 7.454 8.250 -0.069 0.063 0.516 40 Y N -0.601 119.804 120.300 0.175 0.000 2.607 40 Y HA 0.086 4.668 4.550 0.054 0.000 0.266 40 Y C -1.284 174.799 175.900 0.304 0.000 1.178 40 Y CA -1.830 56.370 58.100 0.167 0.000 1.226 40 Y CB -0.361 38.178 38.460 0.132 0.000 1.144 40 Y HN -0.412 7.829 8.280 0.246 0.187 0.528 41 G N -2.928 106.138 108.800 0.442 0.000 2.428 41 G HA2 -0.231 3.884 3.960 0.258 0.000 0.681 41 G HA3 -0.231 4.074 3.960 0.574 0.000 0.681 41 G C -2.451 172.650 174.900 0.335 0.000 1.340 41 G CA -0.849 44.508 45.100 0.429 0.000 0.915 41 G HN -1.029 7.366 8.290 0.295 0.072 0.645 42 K N 0.348 120.870 120.400 0.204 0.000 2.412 42 K HA -0.085 4.271 4.320 0.059 0.000 0.281 42 K C -0.837 175.772 176.600 0.015 0.000 1.027 42 K CA 0.164 56.504 56.287 0.089 0.000 0.989 42 K CB 0.623 33.166 32.500 0.071 0.000 0.935 42 K HN 0.132 8.498 8.250 0.193 0.000 0.475 43 I N 5.753 126.274 120.570 -0.082 0.000 2.342 43 I HA 0.075 4.217 4.170 -0.271 -0.135 0.291 43 I C 0.567 176.641 176.117 -0.073 0.000 1.010 43 I CA -0.000 61.194 61.300 -0.175 0.000 1.308 43 I CB 0.744 38.604 38.000 -0.234 0.000 1.400 43 I HN 0.093 8.271 8.210 -0.054 0.000 0.488 44 V N 4.755 124.641 119.914 -0.047 0.000 2.949 44 V HA 0.441 4.555 4.120 -0.010 0.000 0.245 44 V C -0.147 175.937 176.094 -0.017 0.000 1.086 44 V CA -0.623 61.670 62.300 -0.012 0.000 1.097 44 V CB 1.027 32.860 31.823 0.018 0.000 0.762 44 V HN 1.082 9.128 8.190 -0.051 0.114 0.470 45 G N 0.826 109.611 108.800 -0.025 0.000 2.668 45 G HA2 0.204 4.153 3.960 -0.018 0.000 0.284 45 G HA3 0.204 4.167 3.960 0.005 0.000 0.284 45 G C -2.674 172.213 174.900 -0.022 0.000 1.456 45 G CA 0.274 45.366 45.100 -0.014 0.000 1.214 45 G HN -0.504 7.763 8.290 -0.038 0.000 0.568 46 C N 4.154 123.429 119.300 -0.041 0.000 2.547 46 C HA 0.941 5.577 4.460 -0.025 -0.191 0.313 46 C C -2.198 172.765 174.990 -0.046 0.000 1.191 46 C CA -2.031 56.949 59.018 -0.063 0.000 1.474 46 C CB 2.172 29.818 27.740 -0.155 0.000 2.081 46 C HN 0.211 8.416 8.230 -0.043 0.000 0.476 47 S N 5.432 121.123 115.700 -0.014 0.000 2.546 47 S HA 0.403 4.791 4.470 -0.137 0.000 0.274 47 S C -2.308 172.197 174.600 -0.159 0.000 1.121 47 S CA -1.191 56.958 58.200 -0.084 0.000 0.887 47 S CB 3.204 66.424 63.200 0.032 0.000 1.094 47 S HN 1.049 9.264 8.310 0.040 0.119 0.474 48 V N 2.556 122.249 119.914 -0.368 0.000 2.525 48 V HA 0.199 4.307 4.120 -0.173 -0.092 0.299 48 V C -1.182 174.606 176.094 -0.510 0.000 1.034 48 V CA -0.668 61.443 62.300 -0.315 0.000 0.863 48 V CB 1.899 33.597 31.823 -0.208 0.000 0.999 48 V HN 0.361 8.296 8.190 -0.426 0.000 0.423 49 H N 6.586 125.558 119.070 -0.163 0.000 2.489 49 H HA 0.344 4.783 4.556 -0.195 0.000 0.343 49 H C -0.638 174.382 175.328 -0.513 0.000 1.086 49 H CA -1.837 54.009 56.048 -0.338 0.000 1.198 49 H CB 2.924 32.453 29.762 -0.388 0.000 1.490 49 H HN 1.077 9.155 8.280 -0.137 0.119 0.504 50 K N 5.670 125.935 120.400 -0.224 0.000 2.264 50 K HA -0.500 3.724 4.320 -0.161 0.000 0.262 50 K C 0.352 176.770 176.600 -0.303 0.000 1.247 50 K CA 2.065 58.231 56.287 -0.200 0.000 1.248 50 K CB -1.543 30.892 32.500 -0.109 0.000 0.825 50 K HN 0.737 8.910 8.250 -0.129 0.000 0.468 51 G N 1.958 110.600 108.800 -0.263 0.000 2.797 51 G HA2 -0.248 3.698 3.960 -0.024 0.000 0.195 51 G HA3 -0.248 3.623 3.960 -0.148 0.000 0.195 51 G C -1.583 173.318 174.900 0.001 0.000 1.026 51 G CA -0.196 44.819 45.100 -0.141 0.000 0.759 51 G HN 0.059 8.231 8.290 -0.197 0.000 0.475 52 F N -2.999 116.971 119.950 0.032 0.000 3.169 52 F HA 0.633 5.106 4.527 -0.160 -0.042 0.325 52 F C -3.091 172.682 175.800 -0.045 0.000 1.175 52 F CA -1.613 56.346 58.000 -0.068 0.000 0.887 52 F CB 1.293 40.287 39.000 -0.010 0.000 1.457 52 F HN 0.224 7.943 8.300 -0.757 0.127 0.496 53 A N -4.334 118.595 122.820 0.181 0.000 2.610 53 A HA 0.272 4.791 4.320 0.258 -0.044 0.291 53 A C -3.048 174.524 177.584 -0.020 0.000 1.086 53 A CA -0.090 52.008 52.037 0.101 0.000 0.677 53 A CB 3.258 22.206 19.000 -0.087 0.000 1.278 53 A HN 0.872 8.906 8.150 -0.017 0.105 0.414 54 F N -1.668 118.373 119.950 0.152 0.000 2.556 54 F HA 0.962 5.830 4.527 0.181 -0.232 0.314 54 F C -1.412 174.398 175.800 0.016 0.000 1.106 54 F CA -1.456 56.633 58.000 0.148 0.000 0.911 54 F CB 5.056 44.190 39.000 0.223 0.000 1.190 54 F HN 1.048 9.384 8.300 0.279 0.131 0.448 55 V N 2.464 122.524 119.914 0.243 0.000 2.680 55 V HA 0.405 4.607 4.120 -0.024 -0.096 0.309 55 V C -2.092 174.115 176.094 0.188 0.000 1.052 55 V CA -1.555 60.791 62.300 0.077 0.000 0.908 55 V CB 3.875 35.670 31.823 -0.047 0.000 1.001 55 V HN 0.952 9.234 8.190 0.344 0.114 0.431 56 Q N 5.211 125.043 119.800 0.053 0.000 2.337 56 Q HA 0.492 5.121 4.340 0.256 -0.136 0.264 56 Q C -1.636 174.393 176.000 0.048 0.000 1.007 56 Q CA -1.539 54.338 55.803 0.124 0.000 0.727 56 Q CB 2.609 31.399 28.738 0.087 0.000 1.256 56 Q HN 0.521 8.681 8.270 -0.063 0.072 0.467 57 Y N 4.925 125.292 120.300 0.112 0.000 2.340 57 Y HA 0.447 5.242 4.550 0.106 -0.181 0.327 57 Y C 1.758 177.702 175.900 0.074 0.000 1.321 57 Y CA 0.281 58.443 58.100 0.103 0.000 1.433 57 Y CB 1.406 39.936 38.460 0.116 0.000 1.373 57 Y HN 0.413 9.069 8.280 0.627 0.000 0.538 58 V N -0.503 119.551 119.914 0.233 0.000 2.515 58 V HA -0.281 3.903 4.120 0.107 0.000 0.250 58 V C -0.662 175.510 176.094 0.130 0.000 1.058 58 V CA 1.969 64.353 62.300 0.140 0.000 1.064 58 V CB 0.225 32.115 31.823 0.111 0.000 0.675 58 V HN -0.117 8.234 8.190 0.269 0.000 0.461 59 N N -4.547 114.246 118.700 0.155 0.000 2.357 59 N HA 0.188 4.978 4.740 0.083 0.000 0.284 59 N C -0.848 174.710 175.510 0.081 0.000 1.236 59 N CA -1.194 51.914 53.050 0.097 0.000 0.774 59 N CB 2.756 41.282 38.487 0.066 0.000 1.534 59 N HN -0.858 7.642 8.380 0.216 0.010 0.478 60 E N 2.506 122.732 120.200 0.044 0.000 2.031 60 E HA -0.264 4.105 4.350 0.031 0.000 0.193 60 E C 1.919 178.488 176.600 -0.053 0.000 0.994 60 E CA 3.837 60.244 56.400 0.011 0.000 0.800 60 E CB 0.112 29.820 29.700 0.014 0.000 0.752 60 E HN 0.438 8.823 8.360 0.042 0.000 0.447 61 R N -1.742 118.736 120.500 -0.037 0.000 2.165 61 R HA -0.347 3.957 4.340 -0.060 0.000 0.254 61 R C 2.304 178.533 176.300 -0.118 0.000 1.153 61 R CA 3.660 59.725 56.100 -0.058 0.000 0.971 61 R CB -0.688 29.597 30.300 -0.025 0.000 0.878 61 R HN 0.335 8.598 8.270 -0.011 0.000 0.449 62 N N -2.173 116.455 118.700 -0.120 0.000 2.039 62 N HA -0.270 4.395 4.740 -0.126 0.000 0.193 62 N C 1.454 176.546 175.510 -0.696 0.000 1.044 62 N CA 3.246 56.161 53.050 -0.225 0.000 0.847 62 N CB -0.569 37.910 38.487 -0.013 0.000 1.030 62 N HN -0.193 8.157 8.380 -0.050 -0.000 0.422 63 A N 0.583 122.919 122.820 -0.807 0.000 1.849 63 A HA -0.467 2.502 4.320 -2.252 0.000 0.217 63 A C 1.526 178.814 177.584 -0.494 0.000 1.202 63 A CA 3.413 54.889 52.037 -0.935 0.000 0.629 63 A CB -0.614 18.297 19.000 -0.149 0.000 0.834 63 A HN -0.382 7.484 8.150 -0.385 0.052 0.447 64 R N -1.701 118.640 120.500 -0.265 0.000 2.185 64 R HA -0.465 3.793 4.340 -0.137 0.000 0.247 64 R C 1.884 178.030 176.300 -0.257 0.000 1.159 64 R CA 3.223 59.211 56.100 -0.186 0.000 0.988 64 R CB -0.243 29.987 30.300 -0.117 0.000 0.871 64 R HN 0.349 8.399 8.270 -0.199 0.101 0.458 65 A N -1.489 121.132 122.820 -0.332 0.000 1.835 65 A HA -0.271 3.891 4.320 -0.263 0.000 0.215 65 A C 1.891 179.078 177.584 -0.662 0.000 1.199 65 A CA 2.764 54.582 52.037 -0.365 0.000 0.615 65 A CB -1.004 17.851 19.000 -0.242 0.000 0.838 65 A HN -0.252 7.524 8.150 -0.354 0.162 0.444 66 A N -0.995 121.314 122.820 -0.851 0.000 1.865 66 A HA -0.410 2.482 4.320 -2.380 0.000 0.217 66 A C 2.248 179.469 177.584 -0.605 0.000 1.191 66 A CA 2.969 54.329 52.037 -1.129 0.000 0.623 66 A CB -0.635 18.092 19.000 -0.454 0.000 0.826 66 A HN -0.569 7.151 8.150 -0.717 0.000 0.444 67 V N -2.679 117.041 119.914 -0.323 0.000 2.428 67 V HA -0.469 3.596 4.120 -0.092 0.000 0.255 67 V C 0.821 176.800 176.094 -0.191 0.000 1.080 67 V CA 4.395 66.597 62.300 -0.163 0.000 1.083 67 V CB -0.267 31.508 31.823 -0.080 0.000 0.665 67 V HN 0.044 8.055 8.190 -0.299 0.000 0.461 68 A N -3.300 119.360 122.820 -0.266 0.000 1.997 68 A HA -0.035 4.199 4.320 -0.143 0.000 0.212 68 A C 0.575 178.012 177.584 -0.245 0.000 1.178 68 A CA 1.210 53.122 52.037 -0.208 0.000 0.698 68 A CB 0.442 19.336 19.000 -0.177 0.000 0.842 68 A HN -0.414 7.369 8.150 -0.347 0.160 0.458 69 G N -0.901 107.633 108.800 -0.443 0.000 2.572 69 G HA2 -0.064 3.789 3.960 -0.178 0.000 0.214 69 G HA3 -0.064 3.490 3.960 -0.678 0.000 0.214 69 G C 0.290 175.032 174.900 -0.263 0.000 1.246 69 G CA 0.640 45.501 45.100 -0.397 0.000 0.835 69 G HN -0.014 7.659 8.290 -0.648 0.228 0.551 70 E N 0.746 120.694 120.200 -0.419 0.000 2.072 70 E HA -0.363 3.946 4.350 -0.069 0.000 0.218 70 E C 0.144 176.667 176.600 -0.127 0.000 1.051 70 E CA 2.264 58.524 56.400 -0.233 0.000 0.880 70 E CB 0.054 29.428 29.700 -0.543 0.000 0.783 70 E HN -0.678 7.065 8.360 -0.908 0.072 0.473 71 D N -1.243 119.077 120.400 -0.134 0.000 2.819 71 D HA -0.501 4.237 4.640 -0.043 -0.123 0.236 71 D C 0.459 176.726 176.300 -0.055 0.000 1.181 71 D CA 2.026 55.983 54.000 -0.071 0.000 0.855 71 D CB -0.665 40.093 40.800 -0.071 0.000 1.146 71 D HN -0.690 7.571 8.370 -0.183 0.000 0.540 72 G N 4.900 113.682 108.800 -0.030 0.000 2.141 72 G HA2 -0.363 3.588 3.960 -0.014 0.000 0.164 72 G HA3 -0.363 3.583 3.960 -0.024 0.000 0.164 72 G C -1.639 173.256 174.900 -0.009 0.000 1.009 72 G CA -0.310 44.778 45.100 -0.019 0.000 0.677 72 G HN 0.026 8.303 8.290 -0.021 0.000 0.508 73 R N -0.344 120.155 120.500 -0.002 0.000 2.407 73 R HA 0.201 4.547 4.340 0.009 0.000 0.303 73 R C -0.845 175.465 176.300 0.015 0.000 0.981 73 R CA -1.680 54.426 56.100 0.011 0.000 0.905 73 R CB 1.878 32.191 30.300 0.022 0.000 1.099 73 R HN -0.567 7.701 8.270 -0.003 0.000 0.459 74 M N 5.948 125.556 119.600 0.014 0.000 2.497 74 M HA -0.033 4.548 4.480 0.011 -0.094 0.336 74 M C -0.922 175.388 176.300 0.017 0.000 1.378 74 M CA 0.087 55.394 55.300 0.012 0.000 1.375 74 M CB -0.122 32.483 32.600 0.008 0.000 1.337 74 M HN 0.487 8.784 8.290 0.012 0.000 0.461 75 I N 4.608 125.191 120.570 0.021 0.000 2.321 75 I HA 0.021 4.206 4.170 0.025 0.000 0.291 75 I C -0.797 175.329 176.117 0.014 0.000 0.998 75 I CA -0.969 60.346 61.300 0.025 0.000 1.227 75 I CB 1.711 39.735 38.000 0.041 0.000 1.368 75 I HN 0.592 8.815 8.210 0.021 0.000 0.466 76 A N 8.226 131.053 122.820 0.011 0.000 3.383 76 A HA -0.286 4.037 4.320 0.005 0.000 0.264 76 A C -0.113 177.474 177.584 0.005 0.000 1.154 76 A CA 0.912 52.952 52.037 0.006 0.000 1.179 76 A CB -1.808 17.194 19.000 0.003 0.000 1.133 76 A HN 0.820 8.977 8.150 0.012 0.000 0.933 77 G N -6.634 102.170 108.800 0.006 0.000 2.184 77 G HA2 -0.244 3.719 3.960 0.005 0.000 0.206 77 G HA3 -0.244 3.718 3.960 0.004 0.000 0.206 77 G C -0.983 173.920 174.900 0.005 0.000 0.995 77 G CA -0.096 45.007 45.100 0.005 0.000 0.651 77 G HN 0.186 8.404 8.290 0.008 0.078 0.511 78 Q N -0.501 119.302 119.800 0.006 0.000 2.387 78 Q HA 0.319 4.662 4.340 0.004 0.000 0.273 78 Q C -1.523 174.481 176.000 0.006 0.000 1.089 78 Q CA -1.772 54.034 55.803 0.005 0.000 0.824 78 Q CB 3.008 31.749 28.738 0.004 0.000 1.367 78 Q HN -0.547 7.558 8.270 0.007 0.169 0.443 79 V N 0.827 120.743 119.914 0.004 0.000 2.881 79 V HA 0.040 4.373 4.120 0.005 -0.210 0.303 79 V C -0.037 176.057 176.094 0.000 0.000 1.070 79 V CA 0.008 62.310 62.300 0.003 0.000 1.074 79 V CB 0.581 32.404 31.823 0.000 0.000 1.012 79 V HN 0.250 8.442 8.190 0.003 0.000 0.482 80 L N 3.869 125.092 121.223 0.000 0.000 2.313 80 L HA 0.156 4.487 4.340 -0.015 0.000 0.283 80 L C -1.256 175.599 176.870 -0.025 0.000 1.013 80 L CA -1.394 53.442 54.840 -0.007 0.000 0.816 80 L CB 1.829 43.902 42.059 0.023 0.000 1.236 80 L HN -0.273 7.959 8.230 0.002 0.000 0.419 81 D N 5.099 125.468 120.400 -0.052 0.000 2.428 81 D HA 0.234 4.853 4.640 -0.035 0.000 0.221 81 D C -1.079 175.147 176.300 -0.124 0.000 1.123 81 D CA 0.282 54.246 54.000 -0.060 0.000 0.869 81 D CB 0.341 41.116 40.800 -0.041 0.000 1.032 81 D HN -0.167 8.165 8.370 -0.063 0.000 0.506 82 I N 3.727 124.252 120.570 -0.076 0.000 2.693 82 I HA 0.678 4.930 4.170 -0.201 -0.203 0.303 82 I C -1.939 174.177 176.117 -0.001 0.000 1.025 82 I CA -1.754 59.500 61.300 -0.077 0.000 1.086 82 I CB 3.288 41.285 38.000 -0.005 0.000 1.268 82 I HN -0.129 8.284 8.210 -0.045 -0.230 0.440 83 N N -0.657 118.081 118.700 0.065 0.000 2.555 83 N HA 0.128 4.899 4.740 0.052 0.000 0.265 83 N C -1.861 173.743 175.510 0.156 0.000 1.135 83 N CA -1.065 52.048 53.050 0.105 0.000 0.925 83 N CB 2.108 40.677 38.487 0.137 0.000 1.662 83 N HN -0.309 8.115 8.380 0.073 0.000 0.489 84 L N 0.942 122.228 121.223 0.104 0.000 2.513 84 L HA -0.097 4.333 4.340 0.151 0.000 0.272 84 L C 0.818 177.770 176.870 0.136 0.000 1.187 84 L CA 0.769 55.679 54.840 0.116 0.000 0.895 84 L CB 0.769 42.864 42.059 0.060 0.000 1.147 84 L HN 0.502 8.769 8.230 0.062 0.000 0.483 85 A N 5.536 128.469 122.820 0.189 0.000 2.993 85 A HA -0.190 4.207 4.320 0.129 0.000 0.281 85 A C -1.437 176.196 177.584 0.082 0.000 1.847 85 A CA 0.879 53.015 52.037 0.164 0.000 1.470 85 A CB -1.659 17.508 19.000 0.279 0.000 1.028 85 A HN 0.350 8.642 8.150 0.237 0.000 0.604 86 A N 2.462 125.313 122.820 0.050 0.000 1.428 86 A HA 0.196 4.525 4.320 0.016 0.000 0.209 86 A C -0.797 176.795 177.584 0.013 0.000 1.887 86 A CA 0.478 52.530 52.037 0.026 0.000 1.545 86 A CB 1.410 20.427 19.000 0.029 0.000 1.456 86 A HN 0.282 8.439 8.150 0.052 0.024 0.330 87 E N 0.870 121.082 120.200 0.020 0.000 2.101 87 E HA 0.333 4.685 4.350 0.004 0.000 0.260 87 E C -2.615 173.995 176.600 0.016 0.000 0.897 87 E CA -2.900 53.507 56.400 0.012 0.000 0.744 87 E CB 1.233 30.939 29.700 0.010 0.000 1.140 87 E HN -0.237 8.142 8.360 0.031 0.000 0.419 88 P HA 0.125 4.556 4.420 0.018 0.000 0.276 88 P C -0.054 177.253 177.300 0.012 0.000 1.230 88 P CA -0.690 62.413 63.100 0.005 0.000 0.776 88 P CB 1.077 32.764 31.700 -0.020 0.000 0.888 89 K N 3.870 124.286 120.400 0.025 0.000 3.000 89 K HA -0.057 4.272 4.320 0.015 0.000 0.265 89 K C -0.843 175.767 176.600 0.016 0.000 1.260 89 K CA -0.253 56.047 56.287 0.022 0.000 1.209 89 K CB -1.134 31.384 32.500 0.029 0.000 1.484 89 K HN 0.298 8.573 8.250 0.041 0.000 0.283 90 V N 0.741 120.660 119.914 0.008 0.000 2.465 90 V HA -0.041 4.084 4.120 0.008 0.000 0.279 90 V C -0.767 175.329 176.094 0.004 0.000 1.045 90 V CA 0.188 62.491 62.300 0.005 0.000 0.938 90 V CB 0.703 32.525 31.823 -0.002 0.000 0.986 90 V HN -0.048 8.067 8.190 0.005 0.078 0.467 91 N N 5.238 123.941 118.700 0.005 0.000 2.438 91 N HA -0.238 4.505 4.740 0.005 0.000 0.295 91 N C -0.309 175.204 175.510 0.004 0.000 1.416 91 N CA 0.939 53.992 53.050 0.004 0.000 0.646 91 N CB -0.554 37.934 38.487 0.002 0.000 0.955 91 N HN 0.387 8.771 8.380 0.007 0.000 0.502 92 R N 2.473 122.976 120.500 0.005 0.000 2.061 92 R HA -0.213 4.130 4.340 0.004 0.000 0.230 92 R C -0.118 176.183 176.300 0.002 0.000 1.140 92 R CA 0.981 57.083 56.100 0.004 0.000 0.940 92 R CB 0.259 30.562 30.300 0.004 0.000 0.839 92 R HN 0.195 8.468 8.270 0.006 0.000 0.429 93 S N 0.153 115.854 115.700 0.002 0.000 2.549 93 S HA -0.048 4.423 4.470 0.001 0.000 0.286 93 S C 0.063 174.663 174.600 0.001 0.000 1.314 93 S CA 0.970 59.171 58.200 0.001 0.000 1.062 93 S CB 0.535 63.735 63.200 0.001 0.000 0.865 93 S HN -0.211 8.100 8.310 0.003 0.000 0.498 94 G N 2.996 111.796 108.800 0.000 0.000 2.334 94 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.566 94 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.566 94 G C -2.971 171.929 174.900 -0.001 0.000 1.413 94 G CA -0.573 44.526 45.100 -0.000 0.000 0.993 94 G HN -0.250 8.040 8.290 -0.000 0.000 0.642 95 P HA 0.139 4.558 4.420 -0.002 0.000 0.268 95 P C -1.236 176.063 177.300 -0.002 0.000 1.541 95 P CA -0.379 62.720 63.100 -0.002 0.000 1.093 95 P CB -0.633 31.066 31.700 -0.002 0.000 1.551 96 S N 3.967 119.666 115.700 -0.002 0.000 2.414 96 S HA 0.034 4.502 4.470 -0.002 0.000 0.290 96 S C -0.309 174.289 174.600 -0.002 0.000 1.160 96 S CA 0.650 58.849 58.200 -0.002 0.000 1.069 96 S CB -0.091 63.108 63.200 -0.002 0.000 1.012 96 S HN -0.101 8.208 8.310 -0.002 0.000 0.510 97 S N 4.108 119.806 115.700 -0.003 0.000 2.547 97 S HA 0.291 4.759 4.470 -0.003 0.000 0.270 97 S C -0.756 173.842 174.600 -0.003 0.000 1.150 97 S CA 0.055 58.253 58.200 -0.003 0.000 0.850 97 S CB 0.447 63.645 63.200 -0.003 0.000 1.118 97 S HN 0.293 8.602 8.310 -0.002 0.000 0.461 98 G N 0.000 108.798 108.800 -0.003 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 98 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 98 G HN 0.000 8.288 8.290 -0.003 0.000 0.925