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 1x9a_9_A DATA FIRST_RESID 1 DATA SEQUENCE MALVLVKYGT DHPVEKLKIR SAKAEDKIVL IQNGVFWALE ELETPAKVYA DATA SEQUENCE IKDDFLARGY SEEDSKVPLI TYSEFIDLLE GEEKFIG 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 4.473 4.480 -0.011 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 A N 2.904 125.720 122.820 -0.007 0.000 2.466 2 A HA 0.392 4.709 4.320 -0.005 0.000 0.291 2 A C -2.172 175.411 177.584 -0.001 0.000 1.234 2 A CA 0.142 52.176 52.037 -0.005 0.000 0.752 2 A CB 0.429 19.425 19.000 -0.007 0.000 1.153 2 A HN 0.235 8.381 8.150 -0.007 0.000 0.458 3 L N 5.492 126.715 121.223 0.001 0.000 2.427 3 L HA 0.419 4.884 4.340 0.012 -0.118 0.264 3 L C -1.789 175.090 176.870 0.015 0.000 0.989 3 L CA 0.408 55.253 54.840 0.008 0.000 0.865 3 L CB 1.403 43.463 42.059 0.001 0.000 1.209 3 L HN 0.285 8.516 8.230 0.001 0.000 0.430 4 V N 8.588 128.512 119.914 0.017 0.000 2.357 4 V HA 0.265 4.392 4.120 0.012 0.000 0.284 4 V C -1.760 174.350 176.094 0.026 0.000 1.018 4 V CA -0.868 61.439 62.300 0.011 0.000 0.841 4 V CB 1.660 33.476 31.823 -0.012 0.000 0.991 4 V HN 1.141 9.237 8.190 0.018 0.105 0.437 5 L N 7.648 128.891 121.223 0.033 0.000 2.296 5 L HA 0.355 4.734 4.340 0.066 0.000 0.286 5 L C -0.647 176.230 176.870 0.012 0.000 1.023 5 L CA -0.802 54.065 54.840 0.045 0.000 0.812 5 L CB 1.511 43.609 42.059 0.065 0.000 1.223 5 L HN 0.385 8.632 8.230 0.029 0.000 0.421 6 V N 6.112 126.015 119.914 -0.019 0.000 2.483 6 V HA 0.263 4.376 4.120 -0.013 0.000 0.297 6 V C -2.140 173.916 176.094 -0.064 0.000 1.027 6 V CA -0.645 61.613 62.300 -0.070 0.000 0.855 6 V CB 2.045 33.733 31.823 -0.224 0.000 0.995 6 V HN 0.855 9.043 8.190 -0.003 0.000 0.424 7 K N 5.535 125.897 120.400 -0.065 0.000 3.050 7 K HA 0.353 4.798 4.320 -0.042 -0.150 0.185 7 K C -1.873 174.547 176.600 -0.300 0.000 1.147 7 K CA -0.569 55.635 56.287 -0.139 0.000 0.916 7 K CB 1.130 33.517 32.500 -0.188 0.000 1.119 7 K HN 0.180 8.433 8.250 0.004 0.000 0.605 8 Y N -0.413 119.959 120.300 0.120 0.000 2.588 8 Y HA 0.187 4.825 4.550 0.147 0.000 0.343 8 Y C -0.276 175.936 175.900 0.519 0.000 1.065 8 Y CA -0.701 57.532 58.100 0.220 0.000 1.038 8 Y CB 4.496 43.038 38.460 0.136 0.000 1.297 8 Y HN -0.594 7.828 8.280 0.236 0.000 0.467 9 G N -0.453 108.704 108.800 0.597 0.000 2.636 9 G HA2 -0.143 4.200 3.960 0.638 0.000 0.246 9 G HA3 -0.143 4.036 3.960 0.365 0.000 0.246 9 G C -0.051 175.132 174.900 0.472 0.000 1.216 9 G CA -0.493 44.923 45.100 0.526 0.000 0.854 9 G HN 0.291 8.883 8.290 0.504 0.000 0.572 10 T N -2.450 112.147 114.554 0.072 0.000 4.578 10 T HA -0.196 3.686 4.350 -0.779 0.000 0.236 10 T C -1.169 173.459 174.700 -0.120 0.000 1.038 10 T CA 0.797 62.679 62.100 -0.364 0.000 1.067 10 T CB -1.642 66.894 68.868 -0.552 0.000 1.390 10 T HN 0.195 8.482 8.240 0.077 0.000 1.076 11 D N 1.998 122.467 120.400 0.115 0.000 1.924 11 D HA -0.072 4.593 4.640 0.041 0.000 0.371 11 D C -0.659 175.770 176.300 0.216 0.000 1.086 11 D CA 0.785 54.860 54.000 0.124 0.000 0.982 11 D CB 1.428 42.301 40.800 0.122 0.000 1.872 11 D HN 0.264 8.765 8.370 0.320 0.061 0.543 12 H N 3.230 122.433 119.070 0.221 0.000 3.086 12 H HA 0.270 4.861 4.556 0.058 0.000 0.265 12 H C -0.301 175.165 175.328 0.230 0.000 1.092 12 H CA -1.413 54.718 56.048 0.138 0.000 1.487 12 H CB 1.361 31.119 29.762 -0.007 0.000 1.514 12 H HN -0.525 8.055 8.280 0.499 0.000 0.497 13 P HA -0.067 4.504 4.420 0.252 0.000 0.224 13 P C 0.938 178.262 177.300 0.039 0.000 1.157 13 P CA 1.590 64.746 63.100 0.093 0.000 0.799 13 P CB 0.376 32.075 31.700 -0.003 0.000 0.809 14 V N -0.511 119.327 119.914 -0.127 0.000 2.594 14 V HA -0.303 3.773 4.120 -0.073 0.000 0.253 14 V C 1.094 177.145 176.094 -0.072 0.000 1.069 14 V CA 2.906 65.141 62.300 -0.107 0.000 1.082 14 V CB -0.417 31.306 31.823 -0.166 0.000 0.680 14 V HN 0.003 7.969 8.190 -0.318 0.034 0.469 15 E N -1.019 119.125 120.200 -0.094 0.000 2.153 15 E HA -0.356 3.880 4.350 -0.190 0.000 0.194 15 E C 1.876 178.309 176.600 -0.279 0.000 0.988 15 E CA 3.176 59.415 56.400 -0.268 0.000 0.811 15 E CB -0.917 28.438 29.700 -0.576 0.000 0.746 15 E HN -0.313 8.005 8.360 -0.034 0.022 0.466 16 K N 0.077 120.440 120.400 -0.061 0.000 2.002 16 K HA -0.165 4.246 4.320 0.151 0.000 0.209 16 K C 2.272 178.908 176.600 0.060 0.000 1.048 16 K CA 2.542 58.922 56.287 0.155 0.000 0.930 16 K CB -0.532 32.212 32.500 0.407 0.000 0.714 16 K HN -0.365 7.790 8.250 0.066 0.135 0.438 17 L N -5.094 116.150 121.223 0.035 0.000 2.395 17 L HA 0.050 4.405 4.340 0.026 0.000 0.218 17 L C 1.889 178.751 176.870 -0.012 0.000 1.130 17 L CA 2.573 57.421 54.840 0.014 0.000 0.826 17 L CB -1.744 40.321 42.059 0.009 0.000 0.941 17 L HN -0.660 7.593 8.230 0.040 0.000 0.451 18 K N 0.522 120.901 120.400 -0.036 0.000 2.062 18 K HA -0.311 3.990 4.320 -0.033 0.000 0.205 18 K C 1.740 178.311 176.600 -0.048 0.000 1.051 18 K CA 3.473 59.732 56.287 -0.046 0.000 0.941 18 K CB -0.112 32.351 32.500 -0.062 0.000 0.719 18 K HN -0.676 7.426 8.250 -0.047 0.120 0.440 19 I N -2.615 117.917 120.570 -0.063 0.000 2.315 19 I HA -0.422 3.712 4.170 -0.060 0.000 0.248 19 I C 1.758 177.861 176.117 -0.022 0.000 1.117 19 I CA 3.667 64.936 61.300 -0.052 0.000 1.404 19 I CB -0.067 37.899 38.000 -0.057 0.000 1.071 19 I HN -0.306 7.854 8.210 -0.084 0.000 0.419 20 R N -0.991 119.507 120.500 -0.004 0.000 2.075 20 R HA -0.194 4.149 4.340 0.006 0.000 0.232 20 R C 1.442 177.738 176.300 -0.007 0.000 1.126 20 R CA 3.071 59.173 56.100 0.004 0.000 0.963 20 R CB 0.192 30.503 30.300 0.018 0.000 0.858 20 R HN -0.294 7.888 8.270 -0.001 0.087 0.435 21 S N -2.405 113.288 115.700 -0.011 0.000 2.679 21 S HA 0.032 4.496 4.470 -0.010 0.000 0.233 21 S C -1.068 173.521 174.600 -0.018 0.000 0.951 21 S CA 0.046 58.238 58.200 -0.013 0.000 0.973 21 S CB -0.063 63.130 63.200 -0.012 0.000 0.778 21 S HN -0.363 7.751 8.310 -0.013 0.189 0.477 22 A N 1.048 123.855 122.820 -0.022 0.000 2.366 22 A HA -0.100 4.204 4.320 -0.026 0.000 0.250 22 A C -0.673 176.897 177.584 -0.024 0.000 1.099 22 A CA 0.353 52.373 52.037 -0.027 0.000 0.794 22 A CB 0.662 19.640 19.000 -0.037 0.000 1.056 22 A HN -0.821 7.204 8.150 -0.022 0.112 0.499 23 K N -1.654 118.732 120.400 -0.025 0.000 2.211 23 K HA 0.134 4.443 4.320 -0.018 0.000 0.237 23 K C 0.000 176.585 176.600 -0.025 0.000 1.002 23 K CA -1.546 54.729 56.287 -0.021 0.000 0.885 23 K CB 1.608 34.098 32.500 -0.017 0.000 1.136 23 K HN -0.136 8.098 8.250 -0.027 0.000 0.448 24 A N -0.456 122.352 122.820 -0.020 0.000 2.014 24 A HA -0.117 4.335 4.320 -0.026 -0.148 0.218 24 A C 0.786 178.357 177.584 -0.021 0.000 1.163 24 A CA 2.062 54.086 52.037 -0.021 0.000 0.652 24 A CB -0.182 18.808 19.000 -0.016 0.000 0.808 24 A HN 0.477 8.617 8.150 -0.017 0.000 0.449 25 E N -4.447 115.743 120.200 -0.016 0.000 2.465 25 E HA -0.029 4.315 4.350 -0.009 0.000 0.195 25 E C -1.400 175.193 176.600 -0.012 0.000 1.028 25 E CA -1.066 55.327 56.400 -0.011 0.000 0.899 25 E CB -0.867 28.829 29.700 -0.008 0.000 1.032 25 E HN 0.029 8.360 8.360 -0.015 0.020 0.468 26 D N 1.220 121.607 120.400 -0.021 0.000 2.264 26 D HA 0.025 4.658 4.640 -0.013 0.000 0.249 26 D C -1.618 174.663 176.300 -0.032 0.000 1.070 26 D CA 0.659 54.645 54.000 -0.022 0.000 0.912 26 D CB 1.881 42.665 40.800 -0.027 0.000 1.193 26 D HN -0.681 7.471 8.370 -0.026 0.202 0.427 27 K N 2.287 122.679 120.400 -0.014 0.000 2.345 27 K HA 0.715 5.185 4.320 -0.085 -0.201 0.255 27 K C -1.048 175.553 176.600 0.000 0.000 0.934 27 K CA -1.305 54.977 56.287 -0.009 0.000 0.801 27 K CB 3.122 35.681 32.500 0.099 0.000 1.137 27 K HN -0.254 7.993 8.250 -0.004 0.000 0.424 28 I N 3.555 124.101 120.570 -0.041 0.000 2.474 28 I HA 0.921 5.354 4.170 0.011 -0.257 0.294 28 I C -1.235 174.919 176.117 0.061 0.000 1.005 28 I CA -1.777 59.517 61.300 -0.011 0.000 1.113 28 I CB 3.593 41.557 38.000 -0.060 0.000 1.289 28 I HN 0.643 8.769 8.210 -0.139 0.000 0.436 29 V N 5.972 125.950 119.914 0.107 0.000 2.448 29 V HA 0.799 5.302 4.120 0.237 -0.241 0.295 29 V C -1.288 174.859 176.094 0.087 0.000 1.025 29 V CA -1.964 60.450 62.300 0.189 0.000 0.859 29 V CB 2.685 34.718 31.823 0.349 0.000 0.988 29 V HN 0.857 9.092 8.190 0.075 0.000 0.431 30 L N 7.059 128.324 121.223 0.070 0.000 2.265 30 L HA 0.653 5.147 4.340 -0.000 -0.154 0.289 30 L C -1.503 175.376 176.870 0.016 0.000 1.033 30 L CA -1.517 53.339 54.840 0.027 0.000 0.814 30 L CB -0.462 41.618 42.059 0.034 0.000 1.203 30 L HN 0.573 8.864 8.230 0.101 0.000 0.423 31 I N 2.619 123.183 120.570 -0.009 0.000 2.894 31 I HA 0.378 4.527 4.170 -0.035 0.000 0.302 31 I C -1.416 174.674 176.117 -0.045 0.000 1.188 31 I CA -1.958 59.316 61.300 -0.044 0.000 1.014 31 I CB 4.299 42.241 38.000 -0.097 0.000 1.242 31 I HN 0.189 8.393 8.210 -0.010 0.000 0.430 32 Q N 3.089 122.856 119.800 -0.056 0.000 1.555 32 Q HA -0.501 3.870 4.340 -0.060 -0.067 0.344 32 Q C 0.399 176.348 176.000 -0.085 0.000 0.887 32 Q CA 2.300 58.066 55.803 -0.061 0.000 0.829 32 Q CB -1.767 26.930 28.738 -0.068 0.000 3.625 32 Q HN 0.629 9.135 8.270 -0.054 -0.269 0.622 33 N N 1.533 120.225 118.700 -0.014 0.000 2.550 33 N HA -0.108 4.471 4.740 -0.269 0.000 0.186 33 N C 1.557 177.177 175.510 0.184 0.000 1.110 33 N CA 1.467 54.548 53.050 0.052 0.000 0.912 33 N CB -0.705 37.987 38.487 0.342 0.000 0.968 33 N HN 0.354 8.736 8.380 0.004 0.000 0.448 34 G N 0.026 108.927 108.800 0.168 0.000 2.509 34 G HA2 -0.158 4.153 3.960 0.584 0.000 0.218 34 G HA3 -0.158 4.070 3.960 0.102 -0.206 0.218 34 G C 1.114 176.194 174.900 0.300 0.000 1.124 34 G CA 1.533 46.812 45.100 0.298 0.000 0.776 34 G HN 0.060 8.218 8.290 0.058 0.168 0.547 35 V N -0.090 119.846 119.914 0.036 0.000 2.720 35 V HA -0.291 3.895 4.120 0.110 0.000 0.256 35 V C 1.265 177.391 176.094 0.053 0.000 1.082 35 V CA 2.428 64.756 62.300 0.047 0.000 1.101 35 V CB -0.629 31.258 31.823 0.107 0.000 0.693 35 V HN -0.532 7.555 8.190 -0.089 0.049 0.479 36 F N -0.595 119.482 119.950 0.212 0.000 2.365 36 F HA -0.165 4.325 4.527 -0.063 0.000 0.300 36 F C 1.800 177.571 175.800 -0.049 0.000 1.090 36 F CA 2.685 60.685 58.000 0.001 0.000 1.408 36 F CB -0.742 38.201 39.000 -0.096 0.000 1.060 36 F HN -0.702 7.456 8.300 -0.172 0.039 0.534 37 W N -1.932 119.468 121.300 0.168 0.000 2.584 37 W HA -0.150 4.576 4.660 0.110 0.000 0.264 37 W C 1.245 177.787 176.519 0.040 0.000 1.264 37 W CA 2.508 59.913 57.345 0.101 0.000 1.306 37 W CB -0.997 28.516 29.460 0.089 0.000 1.110 37 W HN -0.366 8.039 8.180 0.631 0.154 0.606 38 A N -1.148 121.803 122.820 0.218 0.000 2.168 38 A HA -0.084 4.275 4.320 0.066 0.000 0.215 38 A C -0.574 177.026 177.584 0.027 0.000 1.152 38 A CA 2.042 54.117 52.037 0.062 0.000 0.716 38 A CB -0.538 18.418 19.000 -0.073 0.000 0.794 38 A HN -0.295 7.836 8.150 0.241 0.163 0.465 39 L N -6.618 114.640 121.223 0.057 0.000 2.693 39 L HA 0.352 4.708 4.340 0.026 0.000 0.235 39 L C -0.722 176.161 176.870 0.022 0.000 1.127 39 L CA -0.964 53.895 54.840 0.032 0.000 0.914 39 L CB 0.309 42.374 42.059 0.011 0.000 1.193 39 L HN -0.802 7.411 8.230 0.093 0.073 0.502 40 E N -2.494 117.727 120.200 0.035 0.000 2.312 40 E HA 0.193 4.546 4.350 0.005 0.000 0.267 40 E C 0.096 176.719 176.600 0.038 0.000 0.894 40 E CA -1.359 55.051 56.400 0.017 0.000 0.773 40 E CB 2.310 31.996 29.700 -0.023 0.000 1.241 40 E HN -0.908 7.431 8.360 0.065 0.060 0.432 41 E N 0.447 120.661 120.200 0.023 0.000 3.976 41 E HA -0.524 3.838 4.350 0.019 0.000 0.203 41 E C 0.169 176.795 176.600 0.043 0.000 1.242 41 E CA 2.496 58.913 56.400 0.029 0.000 2.105 41 E CB -0.064 29.652 29.700 0.027 0.000 1.885 41 E HN 0.462 8.828 8.360 0.010 0.000 0.268 42 L N -2.656 118.611 121.223 0.073 0.000 2.653 42 L HA -0.225 4.155 4.340 0.066 0.000 0.288 42 L C -0.567 176.330 176.870 0.045 0.000 1.243 42 L CA 1.239 56.125 54.840 0.077 0.000 0.906 42 L CB -0.416 41.722 42.059 0.132 0.000 1.154 42 L HN -0.453 8.125 8.230 0.094 -0.292 0.498 43 E N 3.232 123.449 120.200 0.027 0.000 2.266 43 E HA 0.346 4.697 4.350 0.003 0.000 0.268 43 E C -0.965 175.635 176.600 -0.000 0.000 0.879 43 E CA -0.749 55.655 56.400 0.008 0.000 0.762 43 E CB 3.127 32.829 29.700 0.003 0.000 1.199 43 E HN 0.304 8.682 8.360 0.030 0.000 0.422 44 T N 3.458 118.002 114.554 -0.018 0.000 2.909 44 T HA 0.514 4.853 4.350 -0.017 0.000 0.299 44 T C -1.529 173.147 174.700 -0.039 0.000 1.073 44 T CA -3.551 58.533 62.100 -0.027 0.000 0.999 44 T CB 1.328 70.174 68.868 -0.037 0.000 1.098 44 T HN 0.219 8.444 8.240 -0.026 0.000 0.477 45 P HA 0.120 4.520 4.420 -0.034 0.000 0.236 45 P C -1.218 176.052 177.300 -0.050 0.000 1.177 45 P CA 0.185 63.263 63.100 -0.036 0.000 0.773 45 P CB 0.408 32.092 31.700 -0.025 0.000 0.878 46 A N -0.140 122.642 122.820 -0.063 0.000 2.296 46 A HA 0.100 4.493 4.320 -0.067 -0.113 0.264 46 A C -0.354 177.146 177.584 -0.140 0.000 1.097 46 A CA -1.048 50.939 52.037 -0.083 0.000 0.811 46 A CB 1.376 20.329 19.000 -0.078 0.000 1.072 46 A HN -0.659 7.394 8.150 -0.057 0.062 0.495 47 K N -0.500 119.789 120.400 -0.185 0.000 2.250 47 K HA 0.195 4.319 4.320 -0.325 0.000 0.280 47 K C -1.308 174.899 176.600 -0.655 0.000 1.098 47 K CA -1.920 54.146 56.287 -0.367 0.000 0.916 47 K CB -1.070 31.277 32.500 -0.256 0.000 1.209 47 K HN 0.308 8.478 8.250 -0.134 0.000 0.461 48 V N 4.466 124.022 119.914 -0.598 0.000 2.427 48 V HA 0.314 4.370 4.120 -0.377 -0.163 0.286 48 V C -1.150 174.601 176.094 -0.572 0.000 1.034 48 V CA -2.230 59.791 62.300 -0.466 0.000 0.893 48 V CB 1.504 33.202 31.823 -0.208 0.000 0.982 48 V HN -0.053 7.867 8.190 -0.450 0.000 0.452 49 Y N 6.051 126.357 120.300 0.011 0.000 2.406 49 Y HA 0.287 4.990 4.550 -0.006 -0.156 0.340 49 Y C -1.612 174.302 175.900 0.022 0.000 0.975 49 Y CA -2.125 55.987 58.100 0.021 0.000 1.056 49 Y CB 3.195 41.691 38.460 0.060 0.000 1.210 49 Y HN 0.898 9.026 8.280 -0.076 0.107 0.448 50 A N 1.351 124.240 122.820 0.115 0.000 2.330 50 A HA 0.672 5.158 4.320 0.050 -0.136 0.327 50 A C -1.545 176.057 177.584 0.031 0.000 1.155 50 A CA -2.708 49.338 52.037 0.016 0.000 0.803 50 A CB 2.872 21.777 19.000 -0.158 0.000 1.208 50 A HN 1.172 9.380 8.150 0.096 0.000 0.477 51 I N 3.834 124.424 120.570 0.033 0.000 2.494 51 I HA -0.097 4.282 4.170 0.051 -0.178 0.289 51 I C 0.954 177.126 176.117 0.092 0.000 1.106 51 I CA 0.881 62.196 61.300 0.026 0.000 1.369 51 I CB -0.667 37.276 38.000 -0.096 0.000 1.410 51 I HN 0.175 8.399 8.210 0.022 0.000 0.523 52 K N 9.132 129.595 120.400 0.106 0.000 2.057 52 K HA -0.423 4.046 4.320 0.249 0.000 0.207 52 K C 1.192 177.910 176.600 0.197 0.000 1.049 52 K CA 4.183 60.577 56.287 0.178 0.000 0.931 52 K CB 0.158 32.734 32.500 0.127 0.000 0.714 52 K HN 0.987 9.164 8.250 0.083 0.122 0.440 53 D N -1.805 118.680 120.400 0.142 0.000 2.104 53 D HA -0.324 4.388 4.640 0.121 0.000 0.194 53 D C 2.044 178.392 176.300 0.080 0.000 0.994 53 D CA 3.974 58.045 54.000 0.118 0.000 0.830 53 D CB -0.649 40.228 40.800 0.128 0.000 0.959 53 D HN -0.092 8.356 8.370 0.129 0.000 0.452 54 D N -1.559 118.883 120.400 0.071 0.000 2.183 54 D HA -0.183 4.461 4.640 0.007 0.000 0.203 54 D C 1.585 177.948 176.300 0.105 0.000 0.969 54 D CA 2.359 56.386 54.000 0.045 0.000 0.842 54 D CB 0.220 41.024 40.800 0.006 0.000 0.957 54 D HN -0.246 8.163 8.370 0.066 0.000 0.484 55 F N 0.851 120.814 119.950 0.022 0.000 2.146 55 F HA -0.352 4.236 4.527 0.102 0.000 0.298 55 F C 0.967 176.832 175.800 0.109 0.000 1.096 55 F CA 2.724 60.775 58.000 0.084 0.000 1.275 55 F CB 0.487 39.536 39.000 0.081 0.000 1.008 55 F HN -0.389 7.968 8.300 0.293 0.119 0.480 56 L N -3.122 118.139 121.223 0.062 0.000 2.291 56 L HA -0.100 4.139 4.340 -0.167 0.000 0.214 56 L C 2.835 179.642 176.870 -0.106 0.000 1.120 56 L CA 1.434 56.242 54.840 -0.053 0.000 0.799 56 L CB -1.603 40.491 42.059 0.058 0.000 0.925 56 L HN 0.478 8.729 8.230 0.214 0.107 0.446 57 A N -0.097 122.681 122.820 -0.071 0.000 1.972 57 A HA -0.224 4.051 4.320 -0.074 0.000 0.219 57 A C 1.206 178.694 177.584 -0.160 0.000 1.169 57 A CA 2.681 54.665 52.037 -0.088 0.000 0.635 57 A CB -0.621 18.346 19.000 -0.055 0.000 0.810 57 A HN -0.241 7.766 8.150 -0.016 0.134 0.446 58 R N -2.644 117.705 120.500 -0.252 0.000 2.310 58 R HA 0.005 4.176 4.340 -0.281 0.000 0.202 58 R C 0.001 175.925 176.300 -0.628 0.000 0.933 58 R CA -1.413 54.438 56.100 -0.415 0.000 1.054 58 R CB 0.092 30.107 30.300 -0.475 0.000 0.985 58 R HN -0.629 7.481 8.270 -0.226 0.024 0.489 59 G N -2.294 106.235 108.800 -0.452 0.000 2.136 59 G HA2 -0.342 3.482 3.960 -0.227 0.000 0.242 59 G HA3 -0.342 3.415 3.960 -0.337 0.000 0.242 59 G C 0.062 174.730 174.900 -0.388 0.000 0.989 59 G CA 0.358 45.241 45.100 -0.362 0.000 0.682 59 G HN -0.319 7.561 8.290 -0.334 0.210 0.522 60 Y N 0.143 120.218 120.300 -0.375 0.000 2.356 60 Y HA 0.159 4.549 4.550 -0.268 0.000 0.341 60 Y C -0.391 175.299 175.900 -0.350 0.000 1.343 60 Y CA -1.930 55.871 58.100 -0.498 0.000 1.570 60 Y CB 1.091 38.884 38.460 -1.111 0.000 1.558 60 Y HN -0.603 7.274 8.280 -0.608 0.037 0.557 61 S N -1.373 114.371 115.700 0.073 0.000 2.540 61 S HA 0.229 4.814 4.470 0.192 0.000 0.275 61 S C 0.511 175.394 174.600 0.471 0.000 1.123 61 S CA -0.923 57.413 58.200 0.227 0.000 0.907 61 S CB 2.177 65.463 63.200 0.145 0.000 1.081 61 S HN 0.054 8.447 8.310 0.137 0.000 0.476 62 E N 4.859 125.299 120.200 0.400 0.000 2.204 62 E HA -0.304 4.214 4.350 0.281 0.000 0.195 62 E C 1.603 178.299 176.600 0.160 0.000 0.990 62 E CA 3.010 59.572 56.400 0.270 0.000 0.821 62 E CB -0.144 29.651 29.700 0.160 0.000 0.750 62 E HN 0.699 9.241 8.360 0.303 0.000 0.477 63 E N -2.731 117.557 120.200 0.147 0.000 2.219 63 E HA -0.233 4.162 4.350 0.076 0.000 0.198 63 E C 0.794 177.451 176.600 0.096 0.000 0.998 63 E CA 2.151 58.611 56.400 0.099 0.000 0.818 63 E CB -0.766 28.986 29.700 0.086 0.000 0.741 63 E HN 0.189 8.619 8.360 0.161 0.025 0.477 64 D N -3.531 116.952 120.400 0.139 0.000 2.360 64 D HA 0.147 4.836 4.640 0.081 0.000 0.210 64 D C -0.492 175.866 176.300 0.096 0.000 1.047 64 D CA 0.066 54.136 54.000 0.117 0.000 0.854 64 D CB 1.193 42.075 40.800 0.137 0.000 0.936 64 D HN -0.455 7.878 8.370 0.200 0.156 0.514 65 S N -0.217 115.531 115.700 0.080 0.000 2.564 65 S HA -0.135 4.417 4.470 -0.041 -0.106 0.278 65 S C 0.173 174.755 174.600 -0.030 0.000 1.333 65 S CA 1.408 59.584 58.200 -0.041 0.000 1.048 65 S CB 0.672 63.746 63.200 -0.211 0.000 0.900 65 S HN -0.471 7.713 8.310 0.112 0.193 0.505 66 K N 3.805 124.183 120.400 -0.037 0.000 2.361 66 K HA 0.086 4.400 4.320 -0.011 0.000 0.194 66 K C 0.125 176.703 176.600 -0.037 0.000 1.032 66 K CA 0.223 56.498 56.287 -0.020 0.000 1.048 66 K CB 0.820 33.319 32.500 -0.002 0.000 0.842 66 K HN 0.691 8.914 8.250 -0.046 0.000 0.526 67 V N -3.601 116.272 119.914 -0.069 0.000 2.864 67 V HA 0.432 4.517 4.120 -0.059 0.000 0.314 67 V C -2.779 173.270 176.094 -0.076 0.000 1.073 67 V CA -4.173 58.084 62.300 -0.073 0.000 0.956 67 V CB 0.207 31.984 31.823 -0.077 0.000 1.023 67 V HN -0.867 7.210 8.190 -0.099 0.053 0.435 68 P HA 0.063 4.487 4.420 0.008 0.000 0.268 68 P C -1.511 175.808 177.300 0.032 0.000 1.205 68 P CA 0.241 63.356 63.100 0.026 0.000 0.771 68 P CB 0.321 32.088 31.700 0.111 0.000 0.858 69 L N 2.210 123.436 121.223 0.005 0.000 2.295 69 L HA 0.892 5.457 4.340 -0.024 -0.240 0.285 69 L C 0.517 177.415 176.870 0.047 0.000 1.035 69 L CA -1.398 53.439 54.840 -0.005 0.000 0.806 69 L CB 0.253 42.293 42.059 -0.031 0.000 1.214 69 L HN 0.221 8.455 8.230 0.006 0.000 0.426 70 I N -0.777 119.832 120.570 0.065 0.000 2.846 70 I HA 0.536 4.713 4.170 0.012 0.000 0.307 70 I C -1.849 174.299 176.117 0.051 0.000 1.053 70 I CA -3.059 58.264 61.300 0.038 0.000 1.050 70 I CB 2.955 40.953 38.000 -0.003 0.000 1.239 70 I HN 0.866 9.125 8.210 0.081 0.000 0.439 71 T N -0.151 114.409 114.554 0.009 0.000 2.897 71 T HA 0.568 5.081 4.350 0.073 -0.119 0.278 71 T C 1.586 176.294 174.700 0.013 0.000 0.981 71 T CA -1.836 60.265 62.100 0.003 0.000 0.973 71 T CB 1.959 70.763 68.868 -0.108 0.000 1.092 71 T HN -0.020 8.203 8.240 -0.030 0.000 0.543 72 Y N -1.287 119.034 120.300 0.035 0.000 2.298 72 Y HA -0.441 4.152 4.550 0.071 0.000 0.287 72 Y C 1.647 177.601 175.900 0.090 0.000 1.164 72 Y CA 2.968 61.100 58.100 0.054 0.000 1.229 72 Y CB -1.018 37.446 38.460 0.007 0.000 0.977 72 Y HN 0.709 9.552 8.280 0.316 -0.374 0.538 73 S N -0.399 114.906 115.700 -0.659 0.000 2.356 73 S HA -0.365 3.907 4.470 -0.330 0.000 0.223 73 S C 2.217 176.725 174.600 -0.153 0.000 1.032 73 S CA 3.549 61.490 58.200 -0.431 0.000 1.005 73 S CB -0.672 62.225 63.200 -0.505 0.000 0.867 73 S HN 0.060 7.723 8.310 -1.031 0.028 0.449 74 E N 1.137 121.264 120.200 -0.123 0.000 2.152 74 E HA -0.182 4.103 4.350 -0.109 0.000 0.192 74 E C 2.548 179.114 176.600 -0.057 0.000 0.983 74 E CA 1.864 58.208 56.400 -0.093 0.000 0.818 74 E CB -0.701 28.935 29.700 -0.107 0.000 0.758 74 E HN -0.719 7.463 8.360 -0.156 0.084 0.467 75 F N 1.545 121.429 119.950 -0.110 0.000 2.171 75 F HA -0.338 4.122 4.527 -0.112 0.000 0.300 75 F C 1.834 177.608 175.800 -0.043 0.000 1.090 75 F CA 3.948 61.906 58.000 -0.070 0.000 1.293 75 F CB 0.190 39.187 39.000 -0.005 0.000 1.013 75 F HN 0.304 8.711 8.300 0.178 0.000 0.486 76 I N -1.016 119.627 120.570 0.120 0.000 2.202 76 I HA -0.555 3.656 4.170 0.067 0.000 0.242 76 I C 1.567 177.659 176.117 -0.042 0.000 1.091 76 I CA 3.401 64.733 61.300 0.054 0.000 1.368 76 I CB -0.415 37.642 38.000 0.095 0.000 1.058 76 I HN -0.361 7.951 8.210 0.170 0.000 0.410 77 D N -0.388 119.977 120.400 -0.058 0.000 2.178 77 D HA -0.302 4.309 4.640 -0.048 0.000 0.201 77 D C 2.678 178.910 176.300 -0.114 0.000 0.980 77 D CA 3.290 57.246 54.000 -0.073 0.000 0.842 77 D CB -0.135 40.621 40.800 -0.074 0.000 0.948 77 D HN -0.672 7.670 8.370 -0.047 0.000 0.472 78 L N 0.115 121.226 121.223 -0.187 0.000 1.990 78 L HA -0.302 3.910 4.340 -0.215 0.000 0.213 78 L C 1.976 178.719 176.870 -0.213 0.000 1.072 78 L CA 3.293 57.980 54.840 -0.255 0.000 0.755 78 L CB -0.089 41.708 42.059 -0.436 0.000 0.889 78 L HN 0.119 8.121 8.230 -0.190 0.114 0.432 79 L N -3.440 117.646 121.223 -0.230 0.000 2.376 79 L HA -0.250 3.986 4.340 -0.173 0.000 0.219 79 L C 1.806 178.628 176.870 -0.080 0.000 1.133 79 L CA 1.933 56.675 54.840 -0.162 0.000 0.816 79 L CB -0.395 41.577 42.059 -0.145 0.000 0.933 79 L HN -0.615 7.373 8.230 -0.260 0.086 0.449 80 E N -2.771 117.392 120.200 -0.062 0.000 2.461 80 E HA -0.043 4.303 4.350 -0.008 0.000 0.196 80 E C 0.786 177.375 176.600 -0.018 0.000 1.129 80 E CA -0.492 55.896 56.400 -0.021 0.000 0.902 80 E CB -0.360 29.339 29.700 -0.003 0.000 0.963 80 E HN -0.706 7.469 8.360 -0.078 0.138 0.503 81 G N -1.607 107.167 108.800 -0.043 0.000 2.175 81 G HA2 -0.379 3.556 3.960 -0.042 0.000 0.244 81 G HA3 -0.379 3.567 3.960 -0.024 0.000 0.244 81 G C -0.481 174.396 174.900 -0.039 0.000 0.982 81 G CA 0.177 45.255 45.100 -0.037 0.000 0.641 81 G HN -0.291 7.808 8.290 -0.066 0.152 0.527 82 E N -3.269 116.897 120.200 -0.056 0.000 3.496 82 E HA -0.438 3.978 4.350 -0.083 -0.116 0.300 82 E C -0.707 175.877 176.600 -0.028 0.000 0.877 82 E CA 1.392 57.756 56.400 -0.059 0.000 1.050 82 E CB -0.774 28.892 29.700 -0.057 0.000 1.532 82 E HN -0.085 8.104 8.360 -0.069 0.130 0.447 83 E N -1.872 118.324 120.200 -0.007 0.000 2.399 83 E HA -0.017 4.343 4.350 0.016 0.000 0.205 83 E C -1.485 175.145 176.600 0.050 0.000 0.906 83 E CA 0.056 56.469 56.400 0.022 0.000 0.998 83 E CB 1.034 30.751 29.700 0.027 0.000 1.002 83 E HN -0.556 7.705 8.360 -0.010 0.093 0.501 84 K N -2.689 117.738 120.400 0.045 0.000 5.502 84 K HA -0.355 4.167 4.320 0.055 -0.169 0.379 84 K C -0.361 176.305 176.600 0.109 0.000 0.908 84 K CA 0.707 57.026 56.287 0.054 0.000 1.130 84 K CB -2.421 30.082 32.500 0.006 0.000 1.893 84 K HN -0.531 7.734 8.250 0.025 0.000 0.379 85 F N 1.996 121.933 119.950 -0.021 0.000 2.732 85 F HA 0.074 4.592 4.527 -0.016 0.000 0.303 85 F C -0.046 175.747 175.800 -0.013 0.000 1.110 85 F CA -0.644 57.346 58.000 -0.016 0.000 1.355 85 F CB 0.874 39.865 39.000 -0.014 0.000 1.081 85 F HN 0.659 9.513 8.300 0.233 -0.414 0.565 86 I N -5.292 115.263 120.570 -0.024 0.000 3.550 86 I HA -0.006 4.117 4.170 -0.077 0.000 0.295 86 I C 0.464 176.502 176.117 -0.131 0.000 1.291 86 I CA 0.091 61.348 61.300 -0.071 0.000 1.298 86 I CB -0.752 37.240 38.000 -0.014 0.000 1.026 86 I HN -0.590 7.636 8.210 0.041 0.008 0.491 87 G N 0.000 108.687 108.800 -0.189 0.000 5.446 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.865 3.960 -0.159 0.000 0.244 87 G CA 0.000 45.001 45.100 -0.166 0.000 0.502 87 G HN 0.000 8.040 8.290 -0.218 0.119 0.925