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 2qjl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNVKVEFLG GLDAIFGKQR VHKIKMDKED PVTVGDLIDH IVSTMINNPN DATA SEQUENCE DVSIFIEDDS IRPGIITLIN DTDWELEGEK DYILEDGDII SFTSTLHGG 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N 6.035 125.937 119.914 -0.020 0.000 2.686 2 V HA 0.655 4.770 4.120 -0.008 0.000 0.306 2 V C -1.258 174.824 176.094 -0.020 0.000 1.065 2 V CA -0.561 61.729 62.300 -0.017 0.000 0.894 2 V CB 2.413 34.226 31.823 -0.017 0.000 1.004 2 V HN 0.914 9.104 8.190 -0.000 0.000 0.424 3 N N 4.895 123.588 118.700 -0.011 0.000 2.408 3 N HA 0.660 5.395 4.740 -0.008 0.000 0.280 3 N C -0.659 174.850 175.510 -0.002 0.000 1.002 3 N CA -0.116 52.928 53.050 -0.009 0.000 0.907 3 N CB 2.144 40.629 38.487 -0.005 0.000 1.161 3 N HN 0.713 9.093 8.380 -0.000 0.000 0.488 4 V N -0.714 119.198 119.914 -0.003 0.000 3.160 4 V HA 0.648 4.763 4.120 -0.008 0.000 0.310 4 V C -0.635 175.454 176.094 -0.007 0.000 1.181 4 V CA -0.955 61.346 62.300 0.002 0.000 1.047 4 V CB 2.449 34.283 31.823 0.018 0.000 1.068 4 V HN 0.369 8.559 8.190 -0.000 0.000 0.441 5 K N 0.967 121.352 120.400 -0.024 0.000 2.259 5 K HA 0.807 5.122 4.320 -0.008 0.000 0.252 5 K C -1.112 175.432 176.600 -0.093 0.000 0.936 5 K CA -0.756 55.504 56.287 -0.044 0.000 0.810 5 K CB 2.318 34.788 32.500 -0.050 0.000 1.143 5 K HN 0.975 9.225 8.250 -0.000 0.000 0.427 6 V N -0.915 118.912 119.914 -0.145 0.000 2.680 6 V HA 0.539 4.654 4.120 -0.008 0.000 0.309 6 V C -0.810 175.003 176.094 -0.468 0.000 1.052 6 V CA -0.826 61.282 62.300 -0.320 0.000 0.908 6 V CB 1.702 33.296 31.823 -0.381 0.000 1.001 6 V HN 0.741 8.931 8.190 -0.000 0.000 0.431 7 E N 3.545 123.454 120.200 -0.486 0.000 2.199 7 E HA 0.557 4.902 4.350 -0.008 0.000 0.265 7 E C -1.730 174.651 176.600 -0.365 0.000 0.882 7 E CA -0.347 55.844 56.400 -0.349 0.000 0.759 7 E CB 2.448 32.046 29.700 -0.170 0.000 1.148 7 E HN 0.720 9.080 8.360 -0.000 0.000 0.412 8 F N 3.700 123.692 119.950 0.071 0.000 2.332 8 F HA 0.374 4.894 4.527 -0.012 0.000 0.368 8 F C -0.050 175.826 175.800 0.127 0.000 1.110 8 F CA -0.684 57.383 58.000 0.112 0.000 1.087 8 F CB 0.574 39.584 39.000 0.016 0.000 1.235 8 F HN 0.143 8.443 8.300 -0.000 0.000 0.470 9 L N 1.198 122.594 121.223 0.288 0.000 2.256 9 L HA 0.746 5.081 4.340 -0.008 0.000 0.261 9 L C 1.064 178.035 176.870 0.169 0.000 1.022 9 L CA -1.202 53.744 54.840 0.176 0.000 0.828 9 L CB 1.633 43.751 42.059 0.099 0.000 1.374 9 L HN 0.727 8.957 8.230 -0.000 0.000 0.436 10 G N -0.178 108.693 108.800 0.118 0.000 2.203 10 G HA2 -0.064 3.891 3.960 -0.008 0.000 0.263 10 G HA3 -0.064 3.891 3.960 -0.008 0.000 0.263 10 G C 0.874 175.836 174.900 0.104 0.000 1.012 10 G CA 0.710 45.871 45.100 0.102 0.000 0.749 10 G HN 1.558 9.848 8.290 -0.000 0.000 0.512 11 G N -1.516 107.354 108.800 0.117 0.000 2.195 11 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.224 11 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.224 11 G C 1.193 176.167 174.900 0.123 0.000 0.990 11 G CA 0.672 45.833 45.100 0.102 0.000 0.639 11 G HN 1.169 9.459 8.290 -0.000 0.000 0.514 12 L N 1.425 122.757 121.223 0.182 0.000 2.261 12 L HA -0.015 4.320 4.340 -0.008 0.000 0.216 12 L C 2.669 179.679 176.870 0.234 0.000 1.114 12 L CA 2.156 57.124 54.840 0.215 0.000 0.777 12 L CB -0.437 41.838 42.059 0.359 0.000 0.910 12 L HN 0.618 8.848 8.230 -0.000 0.000 0.440 13 D N -0.065 120.498 120.400 0.271 0.000 2.265 13 D HA -0.218 4.417 4.640 -0.008 0.000 0.208 13 D C 2.017 178.413 176.300 0.160 0.000 0.977 13 D CA 1.039 55.216 54.000 0.295 0.000 0.871 13 D CB -0.038 40.913 40.800 0.253 0.000 0.925 13 D HN 0.240 8.610 8.370 -0.000 0.000 0.485 14 A N 0.981 123.842 122.820 0.069 0.000 2.019 14 A HA -0.072 4.243 4.320 -0.008 0.000 0.219 14 A C 2.321 179.844 177.584 -0.103 0.000 1.164 14 A CA 1.321 53.356 52.037 -0.004 0.000 0.644 14 A CB -0.991 18.004 19.000 -0.009 0.000 0.805 14 A HN 0.641 8.791 8.150 -0.000 0.000 0.449 15 I N -6.151 114.275 120.570 -0.240 0.000 3.883 15 I HA 0.325 4.490 4.170 -0.008 0.000 0.326 15 I C 0.187 175.813 176.117 -0.818 0.000 1.283 15 I CA 0.190 61.173 61.300 -0.528 0.000 1.161 15 I CB 0.108 37.700 38.000 -0.680 0.000 1.012 15 I HN 0.079 8.289 8.210 -0.000 0.000 0.421 16 F N 2.217 122.041 119.950 -0.209 0.000 2.879 16 F HA 0.549 5.070 4.527 -0.010 0.000 0.354 16 F C 1.502 177.314 175.800 0.020 0.000 1.291 16 F CA -0.253 57.655 58.000 -0.152 0.000 1.238 16 F CB 0.849 39.681 39.000 -0.280 0.000 1.005 16 F HN 0.177 8.477 8.300 -0.000 0.000 0.508 17 G N 1.311 110.154 108.800 0.072 0.000 2.225 17 G HA2 -0.379 3.576 3.960 -0.008 0.000 0.267 17 G HA3 -0.379 3.576 3.960 -0.008 0.000 0.267 17 G C 0.748 175.701 174.900 0.087 0.000 1.024 17 G CA 0.621 45.761 45.100 0.066 0.000 0.784 17 G HN 0.557 8.847 8.290 -0.000 0.000 0.507 18 K N -2.222 118.242 120.400 0.106 0.000 3.341 18 K HA -0.243 4.072 4.320 -0.008 0.000 0.305 18 K C 0.555 177.232 176.600 0.127 0.000 1.270 18 K CA 1.552 57.901 56.287 0.104 0.000 0.897 18 K CB -0.922 31.614 32.500 0.059 0.000 1.264 18 K HN 0.769 9.019 8.250 -0.000 0.000 0.468 19 Q N 0.806 120.721 119.800 0.192 0.000 2.314 19 Q HA 0.246 4.581 4.340 -0.008 0.000 0.259 19 Q C 0.620 176.800 176.000 0.299 0.000 0.951 19 Q CA -0.512 55.376 55.803 0.141 0.000 0.909 19 Q CB 0.893 29.623 28.738 -0.014 0.000 1.236 19 Q HN 0.203 8.473 8.270 -0.000 0.000 0.444 20 R N 1.816 122.426 120.500 0.183 0.000 2.080 20 R HA 0.110 4.445 4.340 -0.008 0.000 0.222 20 R C 0.063 176.490 176.300 0.212 0.000 1.107 20 R CA 0.638 56.875 56.100 0.228 0.000 0.980 20 R CB 0.542 30.916 30.300 0.124 0.000 0.879 20 R HN 0.338 8.608 8.270 -0.000 0.000 0.439 21 V N 1.857 121.814 119.914 0.071 0.000 2.417 21 V HA 0.249 4.364 4.120 -0.008 0.000 0.291 21 V C -0.513 175.541 176.094 -0.068 0.000 1.024 21 V CA -0.706 61.601 62.300 0.012 0.000 0.861 21 V CB 1.546 33.348 31.823 -0.035 0.000 0.985 21 V HN 0.270 8.460 8.190 -0.000 0.000 0.436 22 H N 3.355 122.366 119.070 -0.098 0.000 2.529 22 H HA 0.434 4.982 4.556 -0.014 0.000 0.348 22 H C -0.742 174.559 175.328 -0.046 0.000 1.079 22 H CA -0.883 55.141 56.048 -0.041 0.000 1.198 22 H CB 2.422 32.179 29.762 -0.008 0.000 1.521 22 H HN 0.519 8.799 8.280 -0.000 0.000 0.514 23 K N 3.453 123.893 120.400 0.067 0.000 2.258 23 K HA 0.386 4.701 4.320 -0.008 0.000 0.284 23 K C -0.290 176.353 176.600 0.073 0.000 1.051 23 K CA -0.175 56.138 56.287 0.043 0.000 0.923 23 K CB 1.101 33.611 32.500 0.018 0.000 1.046 23 K HN 0.378 8.628 8.250 -0.000 0.000 0.474 24 I N 3.022 123.620 120.570 0.047 0.000 2.436 24 I HA 0.198 4.363 4.170 -0.008 0.000 0.289 24 I C -0.291 175.813 176.117 -0.022 0.000 1.010 24 I CA -0.744 60.576 61.300 0.033 0.000 1.098 24 I CB 1.753 39.765 38.000 0.021 0.000 1.266 24 I HN 0.425 8.635 8.210 -0.000 0.000 0.434 25 K N 7.777 128.159 120.400 -0.031 0.000 2.292 25 K HA 0.426 4.741 4.320 -0.008 0.000 0.270 25 K C -0.877 175.658 176.600 -0.109 0.000 1.062 25 K CA -0.641 55.620 56.287 -0.044 0.000 0.916 25 K CB 0.715 33.211 32.500 -0.007 0.000 1.166 25 K HN 0.505 8.755 8.250 -0.000 0.000 0.458 26 M N 4.132 123.658 119.600 -0.123 0.000 2.108 26 M HA 0.071 4.546 4.480 -0.008 0.000 0.347 26 M C 0.179 176.443 176.300 -0.061 0.000 1.326 26 M CA -0.023 55.191 55.300 -0.143 0.000 1.126 26 M CB 0.981 33.510 32.600 -0.118 0.000 1.606 26 M HN 0.591 8.881 8.290 -0.000 0.000 0.462 27 D N 1.962 122.340 120.400 -0.038 0.000 2.317 27 D HA -0.034 4.601 4.640 -0.008 0.000 0.211 27 D C 0.737 177.035 176.300 -0.003 0.000 0.966 27 D CA 0.717 54.712 54.000 -0.008 0.000 0.876 27 D CB 0.435 41.242 40.800 0.011 0.000 0.927 27 D HN 0.508 8.878 8.370 -0.000 0.000 0.519 28 K N 1.844 122.241 120.400 -0.004 0.000 2.489 28 K HA -0.064 4.251 4.320 -0.008 0.000 0.278 28 K C 0.292 176.890 176.600 -0.003 0.000 1.000 28 K CA -0.088 56.201 56.287 0.003 0.000 1.012 28 K CB 0.662 33.166 32.500 0.007 0.000 0.903 28 K HN -0.166 8.084 8.250 -0.000 0.000 0.485 29 E N 2.940 123.140 120.200 -0.001 0.000 2.442 29 E HA -0.068 4.277 4.350 -0.008 0.000 0.262 29 E C -0.472 176.123 176.600 -0.009 0.000 1.004 29 E CA 0.268 56.665 56.400 -0.005 0.000 0.928 29 E CB 0.402 30.100 29.700 -0.003 0.000 0.937 29 E HN 0.539 8.899 8.360 -0.000 0.000 0.446 30 D N 3.140 123.531 120.400 -0.015 0.000 2.478 30 D HA 0.056 4.691 4.640 -0.008 0.000 0.234 30 D C -1.834 174.454 176.300 -0.021 0.000 1.154 30 D CA -0.460 53.526 54.000 -0.023 0.000 0.874 30 D CB 0.048 40.832 40.800 -0.028 0.000 1.198 30 D HN 0.182 8.552 8.370 -0.000 0.000 0.455 31 P HA 0.216 4.636 4.420 -0.000 0.000 0.285 31 P C -0.938 176.345 177.300 -0.028 0.000 1.259 31 P CA -0.492 62.584 63.100 -0.039 0.000 0.794 31 P CB 1.010 32.682 31.700 -0.048 0.000 0.940 32 V N 2.814 122.708 119.914 -0.033 0.000 2.417 32 V HA 0.413 4.528 4.120 -0.008 0.000 0.291 32 V C 0.882 176.970 176.094 -0.010 0.000 1.024 32 V CA -0.398 61.895 62.300 -0.011 0.000 0.861 32 V CB 1.453 33.271 31.823 -0.008 0.000 0.985 32 V HN 0.817 9.007 8.190 -0.000 0.000 0.436 33 T N 1.158 115.728 114.554 0.027 0.000 2.936 33 T HA 0.467 4.812 4.350 -0.008 0.000 0.282 33 T C 1.100 175.884 174.700 0.141 0.000 1.003 33 T CA -0.539 61.594 62.100 0.054 0.000 1.005 33 T CB 1.684 70.587 68.868 0.057 0.000 1.097 33 T HN 0.125 8.365 8.240 -0.000 0.000 0.532 34 V N 1.540 121.591 119.914 0.227 0.000 2.490 34 V HA -0.031 4.084 4.120 -0.008 0.000 0.250 34 V C 2.853 179.130 176.094 0.305 0.000 1.061 34 V CA 2.393 64.885 62.300 0.319 0.000 1.064 34 V CB -1.500 30.590 31.823 0.444 0.000 0.670 34 V HN 1.116 9.306 8.190 -0.000 0.000 0.461 35 G N -0.223 108.721 108.800 0.240 0.000 2.440 35 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.218 35 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.218 35 G C 1.242 176.250 174.900 0.180 0.000 1.154 35 G CA 1.045 46.267 45.100 0.204 0.000 0.767 35 G HN 0.506 8.796 8.290 -0.000 0.000 0.552 36 D N 0.140 120.630 120.400 0.150 0.000 2.117 36 D HA -0.098 4.537 4.640 -0.008 0.000 0.197 36 D C 2.397 178.804 176.300 0.179 0.000 0.987 36 D CA 0.632 54.714 54.000 0.136 0.000 0.829 36 D CB -0.354 40.502 40.800 0.094 0.000 0.961 36 D HN 0.258 8.628 8.370 -0.000 0.000 0.460 37 L N 0.914 122.255 121.223 0.197 0.000 2.017 37 L HA -0.109 4.226 4.340 -0.008 0.000 0.208 37 L C 2.159 179.214 176.870 0.307 0.000 1.073 37 L CA 1.332 56.312 54.840 0.233 0.000 0.745 37 L CB -0.490 41.712 42.059 0.237 0.000 0.894 37 L HN -0.027 8.203 8.230 -0.000 0.000 0.432 38 I N -0.353 120.408 120.570 0.318 0.000 2.226 38 I HA -0.294 3.871 4.170 -0.008 0.000 0.245 38 I C 2.036 178.311 176.117 0.265 0.000 1.100 38 I CA 1.363 62.861 61.300 0.330 0.000 1.374 38 I CB -0.581 37.593 38.000 0.290 0.000 1.057 38 I HN 0.288 8.498 8.210 -0.000 0.000 0.413 39 D N -0.275 120.254 120.400 0.214 0.000 2.123 39 D HA -0.253 4.382 4.640 -0.008 0.000 0.196 39 D C 1.980 178.376 176.300 0.161 0.000 0.992 39 D CA 1.558 55.656 54.000 0.164 0.000 0.833 39 D CB -0.391 40.492 40.800 0.138 0.000 0.954 39 D HN 0.477 8.847 8.370 -0.000 0.000 0.455 40 H N 0.305 119.439 119.070 0.105 0.000 2.321 40 H HA -0.012 4.537 4.556 -0.011 0.000 0.300 40 H C 2.161 177.536 175.328 0.079 0.000 1.087 40 H CA 1.366 57.465 56.048 0.085 0.000 1.319 40 H CB -0.298 29.515 29.762 0.085 0.000 1.379 40 H HN 0.065 8.345 8.280 -0.000 0.000 0.501 41 I N -0.371 120.271 120.570 0.120 0.000 2.163 41 I HA -0.275 3.890 4.170 -0.008 0.000 0.243 41 I C 2.310 178.403 176.117 -0.039 0.000 1.085 41 I CA 1.233 62.545 61.300 0.019 0.000 1.347 41 I CB -0.279 37.749 38.000 0.046 0.000 1.044 41 I HN 0.195 8.405 8.210 -0.000 0.000 0.408 42 V N -0.014 119.924 119.914 0.040 0.000 2.343 42 V HA -0.263 3.852 4.120 -0.008 0.000 0.247 42 V C 2.454 178.530 176.094 -0.031 0.000 1.051 42 V CA 2.194 64.510 62.300 0.027 0.000 1.036 42 V CB -0.508 31.376 31.823 0.101 0.000 0.654 42 V HN 0.369 8.559 8.190 -0.000 0.000 0.451 43 S N -0.277 115.399 115.700 -0.040 0.000 2.436 43 S HA -0.110 4.355 4.470 -0.008 0.000 0.228 43 S C 1.908 176.450 174.600 -0.098 0.000 1.014 43 S CA 1.646 59.814 58.200 -0.053 0.000 0.950 43 S CB -0.068 63.115 63.200 -0.028 0.000 0.784 43 S HN 0.873 9.183 8.310 -0.000 0.000 0.504 44 T N -2.560 111.888 114.554 -0.177 0.000 2.969 44 T HA 0.365 4.710 4.350 -0.008 0.000 0.258 44 T C 1.187 175.810 174.700 -0.127 0.000 0.962 44 T CA -0.198 61.791 62.100 -0.185 0.000 0.903 44 T CB -0.056 68.618 68.868 -0.323 0.000 1.177 44 T HN 0.179 8.419 8.240 -0.000 0.000 0.511 45 M N 0.564 120.100 119.600 -0.107 0.000 2.331 45 M HA 0.502 4.977 4.480 -0.008 0.000 0.266 45 M C -0.300 176.000 176.300 -0.000 0.000 1.055 45 M CA 0.119 55.421 55.300 0.004 0.000 1.048 45 M CB 0.898 33.521 32.600 0.039 0.000 1.460 45 M HN 0.118 8.408 8.290 -0.000 0.000 0.519 46 I N 1.783 122.271 120.570 -0.137 0.000 2.287 46 I HA 0.116 4.281 4.170 -0.008 0.000 0.290 46 I C 0.345 176.340 176.117 -0.203 0.000 1.069 46 I CA -0.370 60.739 61.300 -0.318 0.000 1.237 46 I CB 0.530 38.309 38.000 -0.368 0.000 1.418 46 I HN 0.169 8.379 8.210 -0.000 0.000 0.481 47 N N 3.443 122.032 118.700 -0.186 0.000 2.457 47 N HA -0.050 4.685 4.740 -0.008 0.000 0.180 47 N C 0.376 175.822 175.510 -0.107 0.000 1.050 47 N CA 0.653 53.635 53.050 -0.112 0.000 0.906 47 N CB -0.004 38.438 38.487 -0.075 0.000 0.968 47 N HN 0.493 8.873 8.380 -0.000 0.000 0.445 48 N N 0.864 119.480 118.700 -0.140 0.000 2.479 48 N HA 0.239 4.974 4.740 -0.008 0.000 0.261 48 N C -2.130 173.309 175.510 -0.120 0.000 0.979 48 N CA -1.926 51.056 53.050 -0.113 0.000 0.930 48 N CB 1.996 40.416 38.487 -0.112 0.000 1.172 48 N HN -0.185 8.195 8.380 -0.000 0.000 0.499 49 P HA -0.047 4.373 4.420 -0.000 0.000 0.221 49 P C 0.737 177.992 177.300 -0.075 0.000 1.145 49 P CA 0.878 63.930 63.100 -0.079 0.000 0.795 49 P CB 0.378 32.045 31.700 -0.055 0.000 0.775 50 N N -0.484 118.172 118.700 -0.074 0.000 2.443 50 N HA -0.111 4.624 4.740 -0.008 0.000 0.184 50 N C 0.697 176.159 175.510 -0.081 0.000 1.037 50 N CA 1.040 54.051 53.050 -0.066 0.000 0.896 50 N CB -0.352 38.100 38.487 -0.058 0.000 0.959 50 N HN 0.236 8.616 8.380 -0.000 0.000 0.442 51 D N -0.188 120.142 120.400 -0.117 0.000 2.350 51 D HA 0.045 4.680 4.640 -0.008 0.000 0.213 51 D C 1.909 178.126 176.300 -0.139 0.000 1.031 51 D CA 0.033 53.943 54.000 -0.150 0.000 0.861 51 D CB 0.285 40.943 40.800 -0.237 0.000 0.926 51 D HN -0.029 8.341 8.370 -0.000 0.000 0.520 52 V N 1.572 121.423 119.914 -0.105 0.000 2.392 52 V HA -0.256 3.859 4.120 -0.008 0.000 0.249 52 V C 2.521 178.613 176.094 -0.004 0.000 1.059 52 V CA 2.105 64.372 62.300 -0.054 0.000 1.051 52 V CB -0.737 31.065 31.823 -0.036 0.000 0.658 52 V HN 0.291 8.481 8.190 -0.000 0.000 0.455 53 S N -0.273 115.414 115.700 -0.022 0.000 2.474 53 S HA -0.042 4.423 4.470 -0.008 0.000 0.235 53 S C 1.755 176.350 174.600 -0.008 0.000 0.997 53 S CA 1.204 59.396 58.200 -0.013 0.000 0.949 53 S CB -0.644 62.544 63.200 -0.019 0.000 0.766 53 S HN 0.605 8.915 8.310 -0.000 0.000 0.517 54 I N -0.561 120.002 120.570 -0.012 0.000 2.761 54 I HA 0.068 4.233 4.170 -0.008 0.000 0.261 54 I C 2.014 178.174 176.117 0.072 0.000 1.198 54 I CA 1.063 62.365 61.300 0.003 0.000 1.482 54 I CB -0.181 37.798 38.000 -0.036 0.000 1.100 54 I HN 0.319 8.529 8.210 -0.000 0.000 0.445 55 F N 1.242 121.125 119.950 -0.112 0.000 2.553 55 F HA 0.335 4.849 4.527 -0.023 0.000 0.282 55 F C 0.829 176.582 175.800 -0.079 0.000 1.089 55 F CA -0.225 57.709 58.000 -0.109 0.000 1.411 55 F CB 0.893 39.806 39.000 -0.144 0.000 1.125 55 F HN -0.213 8.087 8.300 -0.000 0.000 0.610 56 I N -1.201 119.340 120.570 -0.049 0.000 2.730 56 I HA 0.461 4.626 4.170 -0.008 0.000 0.298 56 I C -1.182 174.911 176.117 -0.040 0.000 1.089 56 I CA -0.688 60.551 61.300 -0.102 0.000 1.041 56 I CB 2.027 40.002 38.000 -0.041 0.000 1.235 56 I HN -0.102 8.108 8.210 -0.000 0.000 0.423 57 E N 4.547 124.724 120.200 -0.038 0.000 2.224 57 E HA 0.188 4.533 4.350 -0.008 0.000 0.265 57 E C -1.067 175.532 176.600 -0.003 0.000 0.878 57 E CA -0.415 55.976 56.400 -0.015 0.000 0.759 57 E CB 1.175 30.867 29.700 -0.014 0.000 1.164 57 E HN 0.824 9.184 8.360 -0.000 0.000 0.414 58 D N 4.387 124.789 120.400 0.003 0.000 2.697 58 D HA -0.212 4.423 4.640 -0.008 0.000 0.235 58 D C -0.339 175.971 176.300 0.016 0.000 1.167 58 D CA 1.548 55.553 54.000 0.009 0.000 0.656 58 D CB -0.781 40.025 40.800 0.009 0.000 1.025 58 D HN 0.888 9.258 8.370 -0.000 0.000 0.419 59 D N -1.238 119.172 120.400 0.017 0.000 2.882 59 D HA -0.204 4.431 4.640 -0.008 0.000 0.229 59 D C -0.851 175.471 176.300 0.037 0.000 1.167 59 D CA 1.638 55.656 54.000 0.029 0.000 0.759 59 D CB -0.342 40.479 40.800 0.034 0.000 1.088 59 D HN 0.330 8.700 8.370 -0.000 0.000 0.425 60 S N -0.869 114.845 115.700 0.023 0.000 2.599 60 S HA 0.570 5.035 4.470 -0.008 0.000 0.287 60 S C -0.267 174.319 174.600 -0.023 0.000 1.105 60 S CA -0.904 57.321 58.200 0.041 0.000 0.899 60 S CB 1.856 65.092 63.200 0.060 0.000 1.100 60 S HN 0.266 8.576 8.310 -0.000 0.000 0.482 61 I N 2.789 123.343 120.570 -0.026 0.000 2.826 61 I HA -0.003 4.162 4.170 -0.008 0.000 0.295 61 I C 0.953 176.988 176.117 -0.136 0.000 1.213 61 I CA 0.356 61.530 61.300 -0.210 0.000 1.436 61 I CB 0.212 38.088 38.000 -0.207 0.000 1.348 61 I HN 0.541 8.751 8.210 -0.000 0.000 0.570 62 R N 8.160 128.537 120.500 -0.204 0.000 2.538 62 R HA 0.107 4.442 4.340 -0.008 0.000 0.282 62 R C -2.234 174.038 176.300 -0.047 0.000 1.009 62 R CA -1.122 54.920 56.100 -0.096 0.000 1.063 62 R CB 0.170 30.418 30.300 -0.087 0.000 0.945 62 R HN 0.401 8.671 8.270 -0.000 0.000 0.414 63 P HA -0.031 4.389 4.420 -0.000 0.000 0.262 63 P C 0.146 177.449 177.300 0.005 0.000 1.182 63 P CA 1.165 64.270 63.100 0.008 0.000 0.761 63 P CB 0.640 32.347 31.700 0.011 0.000 0.795 64 G N 2.499 111.309 108.800 0.016 0.000 2.184 64 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.206 64 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.206 64 G C -0.013 174.904 174.900 0.028 0.000 0.995 64 G CA -0.502 44.610 45.100 0.020 0.000 0.651 64 G HN 0.475 8.765 8.290 -0.000 0.000 0.511 65 I N 1.746 122.323 120.570 0.013 0.000 2.354 65 I HA 0.485 4.650 4.170 -0.008 0.000 0.292 65 I C 0.369 176.476 176.117 -0.015 0.000 0.989 65 I CA -0.994 60.319 61.300 0.021 0.000 1.188 65 I CB 1.539 39.536 38.000 -0.005 0.000 1.342 65 I HN -0.031 8.179 8.210 -0.000 0.000 0.457 66 I N 5.506 126.068 120.570 -0.013 0.000 2.365 66 I HA 0.248 4.413 4.170 -0.008 0.000 0.291 66 I C -0.062 175.924 176.117 -0.218 0.000 1.004 66 I CA -0.101 61.146 61.300 -0.089 0.000 1.311 66 I CB 1.413 39.392 38.000 -0.035 0.000 1.401 66 I HN 0.500 8.710 8.210 -0.000 0.000 0.491 67 T N 7.479 121.737 114.554 -0.493 0.000 2.770 67 T HA 0.566 4.911 4.350 -0.008 0.000 0.283 67 T C -0.260 174.123 174.700 -0.528 0.000 0.988 67 T CA -0.484 61.150 62.100 -0.777 0.000 0.957 67 T CB 0.764 68.699 68.868 -1.556 0.000 0.930 67 T HN 0.268 8.508 8.240 -0.000 0.000 0.443 68 L N 4.032 124.999 121.223 -0.427 0.000 2.329 68 L HA 0.634 4.969 4.340 -0.008 0.000 0.279 68 L C -0.465 176.236 176.870 -0.281 0.000 1.014 68 L CA -1.024 53.664 54.840 -0.254 0.000 0.814 68 L CB 1.781 43.725 42.059 -0.191 0.000 1.257 68 L HN 0.519 8.749 8.230 -0.000 0.000 0.424 69 I N 3.638 124.081 120.570 -0.212 0.000 2.355 69 I HA 0.243 4.408 4.170 -0.008 0.000 0.288 69 I C -0.248 175.733 176.117 -0.227 0.000 0.999 69 I CA -0.571 60.565 61.300 -0.274 0.000 1.163 69 I CB 1.130 38.870 38.000 -0.434 0.000 1.316 69 I HN 0.650 8.860 8.210 -0.000 0.000 0.454 70 N N 5.784 124.377 118.700 -0.179 0.000 2.686 70 N HA -0.223 4.512 4.740 -0.008 0.000 0.261 70 N C -0.320 175.128 175.510 -0.103 0.000 1.001 70 N CA 1.156 54.134 53.050 -0.119 0.000 0.764 70 N CB -0.827 37.605 38.487 -0.092 0.000 0.898 70 N HN 0.748 9.128 8.380 -0.000 0.000 0.544 71 D N -3.154 117.180 120.400 -0.110 0.000 3.076 71 D HA -0.150 4.485 4.640 -0.008 0.000 0.218 71 D C -0.479 175.776 176.300 -0.075 0.000 1.156 71 D CA 1.601 55.550 54.000 -0.086 0.000 0.921 71 D CB -1.508 39.254 40.800 -0.063 0.000 1.113 71 D HN 0.482 8.851 8.370 -0.000 0.000 0.418 72 T N 0.976 115.478 114.554 -0.087 0.000 2.848 72 T HA 0.209 4.554 4.350 -0.008 0.000 0.285 72 T C -0.249 174.429 174.700 -0.038 0.000 0.995 72 T CA -0.780 61.284 62.100 -0.060 0.000 0.970 72 T CB 2.217 71.045 68.868 -0.067 0.000 0.976 72 T HN -0.141 8.099 8.240 -0.000 0.000 0.441 73 D N 3.014 123.415 120.400 0.001 0.000 2.586 73 D HA -0.068 4.567 4.640 -0.008 0.000 0.234 73 D C 1.117 177.510 176.300 0.155 0.000 1.132 73 D CA 0.158 54.200 54.000 0.071 0.000 0.860 73 D CB 0.628 41.473 40.800 0.075 0.000 1.159 73 D HN 0.699 9.069 8.370 -0.000 0.000 0.490 74 W N 3.880 125.126 121.300 -0.091 0.000 2.525 74 W HA -0.067 4.605 4.660 0.021 0.000 0.259 74 W C 1.005 177.495 176.519 -0.049 0.000 1.253 74 W CA 0.146 57.432 57.345 -0.098 0.000 1.262 74 W CB -0.851 28.555 29.460 -0.090 0.000 1.122 74 W HN 0.299 8.479 8.180 -0.000 0.000 0.607 75 E N 1.300 121.531 120.200 0.051 0.000 2.160 75 E HA -0.165 4.180 4.350 -0.008 0.000 0.195 75 E C 2.209 178.771 176.600 -0.064 0.000 0.991 75 E CA 2.010 58.345 56.400 -0.108 0.000 0.810 75 E CB -0.696 28.994 29.700 -0.017 0.000 0.742 75 E HN 0.321 8.681 8.360 -0.000 0.000 0.466 76 L N 0.602 121.819 121.223 -0.010 0.000 2.552 76 L HA -0.017 4.318 4.340 -0.008 0.000 0.227 76 L C 1.202 178.069 176.870 -0.006 0.000 1.146 76 L CA 0.581 55.416 54.840 -0.009 0.000 0.858 76 L CB -0.013 42.046 42.059 -0.001 0.000 0.969 76 L HN 0.048 8.278 8.230 -0.000 0.000 0.451 77 E N -0.233 119.961 120.200 -0.010 0.000 2.562 77 E HA 0.186 4.531 4.350 -0.008 0.000 0.214 77 E C 1.253 177.904 176.600 0.085 0.000 0.979 77 E CA 0.639 57.065 56.400 0.043 0.000 1.002 77 E CB 1.195 30.845 29.700 -0.084 0.000 1.048 77 E HN 0.333 8.693 8.360 -0.000 0.000 0.488 78 G N 2.059 110.840 108.800 -0.033 0.000 2.141 78 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.231 78 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.231 78 G C 0.335 175.108 174.900 -0.212 0.000 0.984 78 G CA 0.448 45.500 45.100 -0.080 0.000 0.660 78 G HN 0.271 8.560 8.290 -0.000 0.000 0.525 79 E N -0.773 119.194 120.200 -0.388 0.000 3.289 79 E HA -0.401 3.944 4.350 -0.008 0.000 0.386 79 E C 1.815 178.197 176.600 -0.363 0.000 1.526 79 E CA 1.917 57.736 56.400 -0.968 0.000 1.519 79 E CB -1.139 27.590 29.700 -1.618 0.000 1.657 79 E HN 0.731 9.091 8.360 -0.000 0.000 0.479 80 K N 1.240 121.409 120.400 -0.385 0.000 2.360 80 K HA -0.121 4.194 4.320 -0.008 0.000 0.201 80 K C 0.849 177.493 176.600 0.074 0.000 1.046 80 K CA 1.972 58.297 56.287 0.064 0.000 0.945 80 K CB 0.070 32.625 32.500 0.091 0.000 0.750 80 K HN 0.190 8.440 8.250 -0.000 0.000 0.464 81 D N 0.441 120.841 120.400 -0.001 0.000 2.347 81 D HA -0.076 4.559 4.640 -0.008 0.000 0.213 81 D C 0.056 176.389 176.300 0.054 0.000 0.985 81 D CA 0.195 54.204 54.000 0.015 0.000 0.879 81 D CB -0.309 40.477 40.800 -0.024 0.000 0.919 81 D HN 0.287 8.657 8.370 -0.000 0.000 0.526 82 Y N 1.491 121.792 120.300 0.002 0.000 2.712 82 Y HA 0.025 4.576 4.550 0.002 0.000 0.333 82 Y C 0.227 176.148 175.900 0.036 0.000 1.225 82 Y CA 0.060 58.175 58.100 0.024 0.000 1.499 82 Y CB 0.300 38.794 38.460 0.057 0.000 1.288 82 Y HN -0.193 8.087 8.280 -0.000 0.000 0.575 83 I N 8.099 128.173 120.570 -0.825 0.000 2.304 83 I HA 0.120 4.285 4.170 -0.008 0.000 0.291 83 I C -0.462 175.174 176.117 -0.802 0.000 1.018 83 I CA -0.404 60.539 61.300 -0.594 0.000 1.260 83 I CB 0.663 38.455 38.000 -0.347 0.000 1.390 83 I HN 0.494 8.704 8.210 -0.000 0.000 0.475 84 L N 7.104 128.134 121.223 -0.321 0.000 2.453 84 L HA 0.158 4.493 4.340 -0.008 0.000 0.272 84 L C 0.335 177.155 176.870 -0.083 0.000 1.182 84 L CA 0.305 55.092 54.840 -0.088 0.000 0.858 84 L CB 0.077 42.154 42.059 0.031 0.000 1.120 84 L HN 0.601 8.831 8.230 -0.000 0.000 0.474 85 E N 1.261 121.465 120.200 0.008 0.000 2.227 85 E HA 0.190 4.535 4.350 -0.008 0.000 0.268 85 E C -1.199 175.419 176.600 0.029 0.000 0.907 85 E CA -0.972 55.433 56.400 0.009 0.000 0.786 85 E CB 1.910 31.627 29.700 0.028 0.000 1.191 85 E HN 0.465 8.825 8.360 -0.000 0.000 0.411 86 D N 0.032 120.439 120.400 0.011 0.000 2.533 86 D HA 0.114 4.749 4.640 -0.008 0.000 0.236 86 D C 0.993 177.303 176.300 0.016 0.000 1.137 86 D CA 2.370 56.376 54.000 0.010 0.000 0.867 86 D CB 0.301 41.103 40.800 0.003 0.000 1.170 86 D HN 0.660 9.030 8.370 -0.000 0.000 0.474 87 G N 2.744 111.552 108.800 0.013 0.000 2.175 87 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.244 87 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.244 87 G C 0.104 175.012 174.900 0.012 0.000 0.982 87 G CA 0.012 45.117 45.100 0.009 0.000 0.641 87 G HN 0.604 8.894 8.290 -0.000 0.000 0.527 88 D N 0.288 120.709 120.400 0.033 0.000 2.423 88 D HA 0.452 5.087 4.640 -0.008 0.000 0.238 88 D C 0.879 177.176 176.300 -0.005 0.000 1.142 88 D CA 0.527 54.551 54.000 0.039 0.000 0.884 88 D CB 0.700 41.573 40.800 0.120 0.000 1.199 88 D HN 0.383 8.753 8.370 -0.000 0.000 0.438 89 I N 2.569 123.113 120.570 -0.043 0.000 2.436 89 I HA 0.262 4.427 4.170 -0.008 0.000 0.289 89 I C -0.517 175.512 176.117 -0.146 0.000 1.010 89 I CA -0.774 60.473 61.300 -0.087 0.000 1.098 89 I CB 1.604 39.552 38.000 -0.087 0.000 1.266 89 I HN 0.004 8.214 8.210 -0.000 0.000 0.434 90 I N 5.009 125.461 120.570 -0.196 0.000 2.406 90 I HA 0.373 4.538 4.170 -0.008 0.000 0.290 90 I C 0.164 175.987 176.117 -0.490 0.000 0.999 90 I CA -0.408 60.686 61.300 -0.344 0.000 1.124 90 I CB 1.597 39.413 38.000 -0.306 0.000 1.289 90 I HN 0.565 8.775 8.210 -0.000 0.000 0.441 91 S N 5.510 120.875 115.700 -0.558 0.000 2.532 91 S HA 0.808 5.273 4.470 -0.008 0.000 0.301 91 S C -1.030 173.173 174.600 -0.661 0.000 1.083 91 S CA -0.589 57.322 58.200 -0.482 0.000 1.025 91 S CB 1.736 64.787 63.200 -0.249 0.000 1.056 91 S HN 0.287 8.597 8.310 -0.000 0.000 0.494 92 F N 0.754 120.660 119.950 -0.074 0.000 2.477 92 F HA 0.488 5.011 4.527 -0.007 0.000 0.335 92 F C 0.267 176.111 175.800 0.074 0.000 1.130 92 F CA -0.520 57.492 58.000 0.020 0.000 0.948 92 F CB 2.522 41.683 39.000 0.267 0.000 1.154 92 F HN 0.534 8.834 8.300 -0.000 0.000 0.439 93 T N 1.616 116.271 114.554 0.169 0.000 2.815 93 T HA 0.229 4.574 4.350 -0.008 0.000 0.289 93 T C -0.308 174.467 174.700 0.126 0.000 1.000 93 T CA -0.668 61.511 62.100 0.131 0.000 0.958 93 T CB 1.446 70.348 68.868 0.058 0.000 0.944 93 T HN 0.506 8.746 8.240 -0.000 0.000 0.442 94 S N 2.899 118.684 115.700 0.141 0.000 2.505 94 S HA 0.566 5.031 4.470 -0.008 0.000 0.276 94 S C -0.039 174.611 174.600 0.083 0.000 1.274 94 S CA -0.178 58.086 58.200 0.105 0.000 1.053 94 S CB 0.240 63.505 63.200 0.107 0.000 0.919 94 S HN 0.856 9.166 8.310 -0.000 0.000 0.490 95 T N 3.554 118.149 114.554 0.069 0.000 2.957 95 T HA 0.284 4.630 4.350 -0.008 0.000 0.336 95 T C 0.741 175.459 174.700 0.031 0.000 1.462 95 T CA -0.469 61.674 62.100 0.072 0.000 1.073 95 T CB 0.462 69.405 68.868 0.125 0.000 1.319 95 T HN 0.647 8.887 8.240 -0.000 0.000 0.485 96 L N 2.086 123.288 121.223 -0.035 0.000 2.261 96 L HA 0.183 4.518 4.340 -0.008 0.000 0.216 96 L C 1.847 178.604 176.870 -0.189 0.000 1.114 96 L CA 1.515 56.275 54.840 -0.133 0.000 0.777 96 L CB -0.977 40.956 42.059 -0.209 0.000 0.910 96 L HN 0.678 8.908 8.230 -0.000 0.000 0.440 97 H N 0.557 119.638 119.070 0.018 0.000 2.547 97 H HA 0.313 4.861 4.556 -0.014 0.000 0.266 97 H C 1.093 176.433 175.328 0.020 0.000 0.988 97 H CA 0.371 56.430 56.048 0.018 0.000 1.147 97 H CB -0.122 29.649 29.762 0.015 0.000 1.365 97 H HN 0.505 8.785 8.280 -0.000 0.000 0.589 98 G N 0.228 109.089 108.800 0.102 0.000 2.442 98 G HA2 0.417 4.372 3.960 -0.008 0.000 0.249 98 G HA3 0.417 4.372 3.960 -0.008 0.000 0.249 98 G C 0.211 175.150 174.900 0.066 0.000 1.263 98 G CA 0.384 45.531 45.100 0.077 0.000 0.846 98 G HN 0.368 8.658 8.290 -0.000 0.000 0.555 99 G N 0.000 108.845 108.800 0.075 0.000 5.446 99 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 99 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 99 G CA 0.000 45.154 45.100 0.090 0.000 0.502 99 G HN 0.000 8.290 8.290 -0.000 0.000 0.925