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 1wn5_1_C DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAELVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPSGY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 L N 1.133 122.357 121.223 0.002 0.000 2.371 3 L HA 0.434 4.773 4.340 -0.000 0.000 0.272 3 L C 1.387 178.257 176.870 0.000 0.000 1.124 3 L CA -0.323 54.518 54.840 0.001 0.000 0.816 3 L CB 1.130 43.189 42.059 0.001 0.000 1.129 3 L HN 0.609 8.839 8.230 0.000 0.000 0.448 4 S N 1.733 117.433 115.700 -0.000 0.000 2.641 4 S HA 0.118 4.588 4.470 -0.000 0.000 0.261 4 S C 0.685 175.284 174.600 -0.003 0.000 1.257 4 S CA -0.615 57.584 58.200 -0.001 0.000 0.983 4 S CB 0.996 64.195 63.200 -0.001 0.000 0.990 4 S HN 0.589 8.899 8.310 0.000 0.000 0.572 5 Q N 1.090 120.887 119.800 -0.004 0.000 2.050 5 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 5 Q C 2.328 178.323 176.000 -0.008 0.000 0.980 5 Q CA 2.016 57.815 55.803 -0.006 0.000 0.840 5 Q CB -0.503 28.231 28.738 -0.007 0.000 0.898 5 Q HN 0.923 9.193 8.270 0.000 0.000 0.424 6 E N 0.947 121.142 120.200 -0.009 0.000 2.153 6 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 6 E C 1.325 177.919 176.600 -0.010 0.000 0.988 6 E CA 1.315 57.708 56.400 -0.012 0.000 0.811 6 E CB -0.179 29.514 29.700 -0.011 0.000 0.746 6 E HN 0.531 8.891 8.360 0.000 0.000 0.466 7 E N 0.906 121.103 120.200 -0.006 0.000 2.107 7 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 7 E C 2.192 178.789 176.600 -0.004 0.000 0.982 7 E CA 1.164 57.562 56.400 -0.004 0.000 0.809 7 E CB 0.075 29.775 29.700 -0.001 0.000 0.756 7 E HN 0.176 8.536 8.360 0.000 0.000 0.459 8 S N 0.231 115.928 115.700 -0.004 0.000 2.406 8 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 8 S C 2.050 176.646 174.600 -0.007 0.000 1.020 8 S CA 1.148 59.345 58.200 -0.004 0.000 0.965 8 S CB -0.163 63.035 63.200 -0.004 0.000 0.798 8 S HN 0.264 8.574 8.310 0.000 0.000 0.488 9 T N 2.921 117.469 114.554 -0.010 0.000 2.777 9 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 9 T C 1.722 176.412 174.700 -0.016 0.000 1.040 9 T CA 0.847 62.938 62.100 -0.015 0.000 1.141 9 T CB -0.364 68.491 68.868 -0.021 0.000 0.868 9 T HN 0.259 8.499 8.240 0.000 0.000 0.444 10 L N 0.307 121.522 121.223 -0.014 0.000 2.046 10 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 10 L C 2.443 179.310 176.870 -0.005 0.000 1.077 10 L CA 1.244 56.078 54.840 -0.011 0.000 0.747 10 L CB -0.579 41.476 42.059 -0.007 0.000 0.896 10 L HN 0.281 8.511 8.230 0.000 0.000 0.432 11 I N -0.566 120.002 120.570 -0.002 0.000 2.226 11 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 11 I C 2.606 178.723 176.117 -0.000 0.000 1.100 11 I CA 1.077 62.378 61.300 0.001 0.000 1.374 11 I CB -0.316 37.685 38.000 0.002 0.000 1.057 11 I HN 0.281 8.491 8.210 0.000 0.000 0.413 12 E N 0.739 120.937 120.200 -0.004 0.000 2.077 12 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 12 E C 2.319 178.915 176.600 -0.006 0.000 0.989 12 E CA 0.979 57.376 56.400 -0.005 0.000 0.800 12 E CB -0.264 29.431 29.700 -0.008 0.000 0.746 12 E HN 0.411 8.771 8.360 0.000 0.000 0.452 13 R N 0.514 121.008 120.500 -0.011 0.000 2.075 13 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 13 R C 2.233 178.530 176.300 -0.005 0.000 1.126 13 R CA 1.171 57.263 56.100 -0.014 0.000 0.963 13 R CB -0.789 29.497 30.300 -0.024 0.000 0.858 13 R HN 0.151 8.421 8.270 0.000 0.000 0.435 14 A N 0.445 123.266 122.820 0.001 0.000 1.898 14 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 14 A C 2.263 179.854 177.584 0.011 0.000 1.181 14 A CA 1.881 53.924 52.037 0.009 0.000 0.620 14 A CB -0.740 18.268 19.000 0.013 0.000 0.819 14 A HN 0.292 8.443 8.150 0.000 0.000 0.442 15 T N 0.392 114.951 114.554 0.008 0.000 2.746 15 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 15 T C 2.214 176.919 174.700 0.008 0.000 1.039 15 T CA 1.591 63.697 62.100 0.009 0.000 1.142 15 T CB -0.441 68.431 68.868 0.007 0.000 0.866 15 T HN 0.584 8.824 8.240 0.000 0.000 0.444 16 A N 1.200 124.022 122.820 0.003 0.000 1.933 16 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 16 A C 2.534 180.120 177.584 0.003 0.000 1.175 16 A CA 1.980 54.018 52.037 0.001 0.000 0.628 16 A CB -1.165 17.832 19.000 -0.004 0.000 0.814 16 A HN 0.473 8.623 8.150 0.000 0.000 0.444 17 T N -0.010 114.547 114.554 0.005 0.000 2.674 17 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 17 T C 1.840 176.548 174.700 0.013 0.000 1.039 17 T CA 1.594 63.697 62.100 0.006 0.000 1.150 17 T CB -0.332 68.541 68.868 0.008 0.000 0.864 17 T HN 0.356 8.596 8.240 0.000 0.000 0.427 18 I N 2.120 122.702 120.570 0.021 0.000 2.394 18 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 18 I C 1.471 177.605 176.117 0.027 0.000 1.136 18 I CA 1.211 62.529 61.300 0.031 0.000 1.425 18 I CB -0.436 37.586 38.000 0.037 0.000 1.079 18 I HN 0.069 8.279 8.210 0.000 0.000 0.425 19 N N -0.260 118.451 118.700 0.019 0.000 2.521 19 N HA 0.015 4.755 4.740 -0.000 0.000 0.188 19 N C 1.529 177.047 175.510 0.014 0.000 1.146 19 N CA 0.633 53.693 53.050 0.016 0.000 0.893 19 N CB 0.028 38.522 38.487 0.012 0.000 0.975 19 N HN 0.261 8.641 8.380 0.000 0.000 0.451 20 S N 0.302 116.009 115.700 0.012 0.000 2.535 20 S HA 0.215 4.684 4.470 -0.000 0.000 0.214 20 S C 0.939 175.545 174.600 0.009 0.000 0.980 20 S CA -0.353 57.851 58.200 0.008 0.000 0.907 20 S CB 0.276 63.477 63.200 0.002 0.000 0.790 20 S HN 0.388 8.698 8.310 0.000 0.000 0.510 21 I N -0.826 119.754 120.570 0.017 0.000 2.750 21 I HA 0.636 4.806 4.170 -0.000 0.000 0.308 21 I C -3.031 173.108 176.117 0.037 0.000 1.016 21 I CA -2.959 58.355 61.300 0.022 0.000 1.098 21 I CB 0.766 38.779 38.000 0.021 0.000 1.279 21 I HN -0.258 7.952 8.210 0.000 0.000 0.454 22 P HA 0.163 4.583 4.420 0.000 0.000 0.266 22 P C -0.414 176.923 177.300 0.062 0.000 1.195 22 P CA -0.194 62.935 63.100 0.048 0.000 0.768 22 P CB 0.285 32.017 31.700 0.053 0.000 0.838 23 I N 1.640 122.236 120.570 0.044 0.000 2.683 23 I HA 0.071 4.241 4.170 -0.000 0.000 0.286 23 I C 0.916 177.059 176.117 0.044 0.000 1.175 23 I CA 1.056 62.380 61.300 0.040 0.000 1.429 23 I CB -0.331 37.682 38.000 0.021 0.000 1.371 23 I HN 0.333 8.543 8.210 0.000 0.000 0.569 24 S N 4.904 120.632 115.700 0.045 0.000 2.550 24 S HA 0.358 4.828 4.470 -0.000 0.000 0.270 24 S C 0.363 174.940 174.600 -0.038 0.000 1.145 24 S CA -0.636 57.576 58.200 0.019 0.000 0.852 24 S CB 1.560 64.815 63.200 0.092 0.000 1.119 24 S HN 0.632 8.942 8.310 0.000 0.000 0.465 25 E N 1.099 121.237 120.200 -0.103 0.000 2.442 25 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 25 E C 0.092 176.557 176.600 -0.224 0.000 1.030 25 E CA 0.313 56.618 56.400 -0.158 0.000 0.869 25 E CB 0.191 29.783 29.700 -0.180 0.000 0.857 25 E HN 0.548 8.908 8.360 0.000 0.000 0.505 26 D N -0.370 119.855 120.400 -0.291 0.000 2.277 26 D HA -0.014 4.626 4.640 -0.000 0.000 0.209 26 D C -0.116 175.922 176.300 -0.438 0.000 0.970 26 D CA 0.800 54.531 54.000 -0.448 0.000 0.874 26 D CB 0.345 40.649 40.800 -0.826 0.000 0.982 26 D HN 0.198 8.568 8.370 0.000 0.000 0.504 27 Y N 0.418 120.758 120.300 0.066 0.000 2.686 27 Y HA 0.254 4.804 4.550 -0.000 0.000 0.331 27 Y C 0.794 176.721 175.900 0.045 0.000 0.996 27 Y CA -0.632 57.505 58.100 0.062 0.000 1.293 27 Y CB 1.286 39.774 38.460 0.047 0.000 1.092 27 Y HN -0.184 8.096 8.280 0.000 0.000 0.524 28 S N -0.377 115.413 115.700 0.150 0.000 2.603 28 S HA 0.364 4.834 4.470 -0.000 0.000 0.232 28 S C -0.162 174.489 174.600 0.086 0.000 1.016 28 S CA -0.197 58.059 58.200 0.092 0.000 0.976 28 S CB 0.323 63.551 63.200 0.047 0.000 0.921 28 S HN 0.188 8.498 8.310 0.000 0.000 0.516 29 V N 1.305 121.281 119.914 0.103 0.000 2.841 29 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 29 V C -0.331 175.809 176.094 0.077 0.000 1.090 29 V CA -0.562 61.786 62.300 0.079 0.000 0.930 29 V CB 1.554 33.423 31.823 0.077 0.000 1.014 29 V HN 0.506 8.696 8.190 0.000 0.000 0.425 30 A N 2.301 125.155 122.820 0.056 0.000 2.354 30 A HA 0.980 5.300 4.320 -0.000 0.000 0.321 30 A C -0.419 177.190 177.584 0.040 0.000 1.125 30 A CA -0.533 51.532 52.037 0.047 0.000 0.799 30 A CB 2.079 21.100 19.000 0.036 0.000 1.293 30 A HN 0.945 9.095 8.150 0.000 0.000 0.452 31 S N -0.863 114.860 115.700 0.038 0.000 2.588 31 S HA 0.826 5.296 4.470 -0.000 0.000 0.275 31 S C -1.003 173.618 174.600 0.035 0.000 1.130 31 S CA 0.176 58.397 58.200 0.035 0.000 0.855 31 S CB 1.693 64.916 63.200 0.037 0.000 1.116 31 S HN 2.231 10.541 8.310 0.000 0.000 0.472 32 A N 1.477 124.315 122.820 0.029 0.000 2.455 32 A HA 0.934 5.254 4.320 -0.000 0.000 0.300 32 A C -0.737 176.864 177.584 0.029 0.000 1.040 32 A CA -0.251 51.804 52.037 0.030 0.000 0.697 32 A CB 1.378 20.383 19.000 0.009 0.000 1.265 32 A HN 1.546 9.696 8.150 0.000 0.000 0.407 33 A N 0.976 123.826 122.820 0.051 0.000 2.435 33 A HA 0.777 5.097 4.320 -0.000 0.000 0.304 33 A C -1.362 176.254 177.584 0.053 0.000 1.064 33 A CA -0.502 51.560 52.037 0.041 0.000 0.727 33 A CB 1.364 20.383 19.000 0.031 0.000 1.284 33 A HN 1.850 10.000 8.150 0.000 0.000 0.415 34 L N 1.969 123.206 121.223 0.023 0.000 2.295 34 L HA 0.716 5.056 4.340 -0.000 0.000 0.285 34 L C 0.415 177.314 176.870 0.047 0.000 1.035 34 L CA 0.187 55.036 54.840 0.016 0.000 0.806 34 L CB 1.646 43.701 42.059 -0.005 0.000 1.214 34 L HN 0.828 9.058 8.230 0.000 0.000 0.426 35 S N 1.671 117.423 115.700 0.087 0.000 2.651 35 S HA 0.385 4.855 4.470 -0.000 0.000 0.291 35 S C 1.006 175.645 174.600 0.066 0.000 1.141 35 S CA -0.051 58.218 58.200 0.114 0.000 1.027 35 S CB 1.329 64.683 63.200 0.256 0.000 1.043 35 S HN 0.813 9.123 8.310 0.000 0.000 0.530 36 S N -0.071 115.665 115.700 0.060 0.000 2.474 36 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 36 S C 0.767 175.391 174.600 0.042 0.000 0.997 36 S CA 0.881 59.106 58.200 0.043 0.000 0.949 36 S CB -0.803 62.423 63.200 0.043 0.000 0.766 36 S HN 0.897 9.207 8.310 0.000 0.000 0.517 37 D N 0.536 120.971 120.400 0.059 0.000 2.395 37 D HA 0.314 4.954 4.640 -0.000 0.000 0.226 37 D C 1.034 177.356 176.300 0.036 0.000 1.146 37 D CA 0.087 54.117 54.000 0.050 0.000 0.830 37 D CB -0.652 40.186 40.800 0.064 0.000 0.958 37 D HN 0.476 8.846 8.370 0.000 0.000 0.501 38 G N 0.504 109.317 108.800 0.021 0.000 2.248 38 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.263 38 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.263 38 G C -0.097 174.773 174.900 -0.050 0.000 1.082 38 G CA -0.189 44.904 45.100 -0.011 0.000 0.863 38 G HN 0.503 8.793 8.290 0.000 0.000 0.495 39 R N -1.359 119.095 120.500 -0.078 0.000 2.836 39 R HA 0.786 5.126 4.340 -0.000 0.000 0.269 39 R C -0.522 175.553 176.300 -0.375 0.000 1.010 39 R CA -1.018 54.924 56.100 -0.263 0.000 0.930 39 R CB 1.765 31.869 30.300 -0.326 0.000 1.218 39 R HN 0.179 8.449 8.270 0.000 0.000 0.473 40 I N 1.961 122.185 120.570 -0.577 0.000 2.466 40 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 40 I C -1.175 174.546 176.117 -0.660 0.000 1.026 40 I CA -0.561 60.485 61.300 -0.424 0.000 1.078 40 I CB 1.489 39.364 38.000 -0.209 0.000 1.249 40 I HN 0.348 8.558 8.210 0.000 0.000 0.429 41 F N 3.414 123.350 119.950 -0.023 0.000 2.480 41 F HA 0.581 5.108 4.527 -0.000 0.000 0.329 41 F C 0.720 176.509 175.800 -0.019 0.000 1.091 41 F CA -0.548 57.440 58.000 -0.020 0.000 0.972 41 F CB 2.188 41.175 39.000 -0.022 0.000 1.150 41 F HN 0.377 8.677 8.300 0.000 0.000 0.467 42 T N -0.701 113.937 114.554 0.140 0.000 2.905 42 T HA 0.992 5.342 4.350 -0.000 0.000 0.283 42 T C -0.280 174.465 174.700 0.076 0.000 1.031 42 T CA -0.844 61.302 62.100 0.077 0.000 1.002 42 T CB 1.941 70.828 68.868 0.031 0.000 1.200 42 T HN 1.062 9.302 8.240 0.000 0.000 0.560 43 G N -0.865 107.964 108.800 0.048 0.000 2.387 43 G HA2 0.517 4.476 3.960 -0.000 0.000 0.294 43 G HA3 0.517 4.476 3.960 -0.000 0.000 0.294 43 G C -2.039 172.883 174.900 0.036 0.000 1.509 43 G CA -0.543 44.579 45.100 0.037 0.000 0.806 43 G HN 0.893 9.183 8.290 0.000 0.000 0.546 44 V N 1.357 121.291 119.914 0.034 0.000 2.914 44 V HA 0.533 4.653 4.120 -0.000 0.000 0.314 44 V C 0.069 176.226 176.094 0.105 0.000 1.084 44 V CA -1.171 61.167 62.300 0.064 0.000 0.963 44 V CB 2.029 33.880 31.823 0.046 0.000 1.025 44 V HN 1.048 9.238 8.190 0.000 0.000 0.432 45 N N 2.131 120.919 118.700 0.147 0.000 2.371 45 N HA 0.220 4.960 4.740 -0.000 0.000 0.243 45 N C -0.904 174.771 175.510 0.274 0.000 1.287 45 N CA -0.136 53.013 53.050 0.165 0.000 0.911 45 N CB 1.583 40.160 38.487 0.149 0.000 1.142 45 N HN 0.319 8.699 8.380 0.000 0.000 0.451 46 V N 1.516 121.561 119.914 0.219 0.000 2.385 46 V HA 0.115 4.235 4.120 -0.000 0.000 0.277 46 V C -0.930 175.262 176.094 0.162 0.000 1.012 46 V CA -0.837 61.621 62.300 0.265 0.000 0.832 46 V CB -0.249 31.698 31.823 0.206 0.000 1.028 46 V HN 0.645 8.835 8.190 0.000 0.000 0.436 47 Y N 4.685 125.006 120.300 0.036 0.000 2.526 47 Y HA 0.423 4.973 4.550 -0.000 0.000 0.330 47 Y C 0.149 176.100 175.900 0.085 0.000 1.156 47 Y CA 0.627 58.743 58.100 0.027 0.000 1.419 47 Y CB 0.184 38.626 38.460 -0.031 0.000 1.250 47 Y HN 0.692 8.972 8.280 0.000 0.000 0.540 48 H N 6.965 125.767 119.070 -0.448 0.000 3.123 48 H HA 0.027 4.582 4.556 -0.000 0.000 0.346 48 H C -0.022 175.092 175.328 -0.357 0.000 1.138 48 H CA -0.493 55.423 56.048 -0.219 0.000 1.273 48 H CB 0.638 30.287 29.762 -0.188 0.000 1.926 48 H HN 0.704 8.984 8.280 0.000 0.000 0.524 49 F N 2.343 121.978 119.950 -0.526 0.000 2.307 49 F HA -0.125 4.402 4.527 -0.000 0.000 0.301 49 F C 1.798 177.543 175.800 -0.092 0.000 1.076 49 F CA 1.391 59.232 58.000 -0.264 0.000 1.383 49 F CB -0.678 38.205 39.000 -0.196 0.000 1.055 49 F HN 0.386 8.686 8.300 0.000 0.000 0.526 50 T N -2.791 111.433 114.554 -0.549 0.000 3.148 50 T HA 0.433 4.783 4.350 -0.000 0.000 0.253 50 T C 1.339 175.953 174.700 -0.144 0.000 1.134 50 T CA 0.290 62.202 62.100 -0.314 0.000 1.051 50 T CB -0.450 68.209 68.868 -0.348 0.000 0.959 50 T HN 1.093 9.333 8.240 0.000 0.000 0.525 51 G N 0.463 109.179 108.800 -0.140 0.000 2.309 51 G HA2 0.105 4.065 3.960 -0.000 0.000 0.183 51 G HA3 0.105 4.065 3.960 -0.000 0.000 0.183 51 G C 0.267 175.101 174.900 -0.111 0.000 1.063 51 G CA -0.496 44.531 45.100 -0.122 0.000 0.768 51 G HN 0.877 9.167 8.290 0.000 0.000 0.490 52 G N 0.786 109.516 108.800 -0.117 0.000 2.391 52 G HA2 0.473 4.433 3.960 -0.000 0.000 0.234 52 G HA3 0.473 4.433 3.960 -0.000 0.000 0.234 52 G C -0.953 173.913 174.900 -0.055 0.000 1.284 52 G CA 0.059 45.120 45.100 -0.066 0.000 0.873 52 G HN 0.401 8.691 8.290 0.000 0.000 0.549 53 P HA 0.110 4.530 4.420 0.000 0.000 0.269 53 P C 0.261 177.574 177.300 0.022 0.000 1.209 53 P CA -0.341 62.758 63.100 -0.002 0.000 0.776 53 P CB 0.732 32.436 31.700 0.007 0.000 0.876 54 C N 1.876 121.188 119.300 0.021 0.000 2.563 54 C HA 0.314 4.774 4.460 -0.000 0.000 0.358 54 C C 2.533 177.553 174.990 0.050 0.000 1.336 54 C CA 0.457 59.500 59.018 0.041 0.000 2.454 54 C CB 0.015 27.775 27.740 0.034 0.000 2.448 54 C HN 0.751 8.981 8.230 0.000 0.000 0.670 55 A N 0.641 123.498 122.820 0.061 0.000 1.948 55 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 55 A C 1.865 179.476 177.584 0.044 0.000 1.177 55 A CA 2.081 54.153 52.037 0.058 0.000 0.636 55 A CB -0.554 18.483 19.000 0.060 0.000 0.815 55 A HN 0.944 9.094 8.150 0.000 0.000 0.449 56 E N 0.104 120.328 120.200 0.039 0.000 2.110 56 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 56 E C 1.882 178.499 176.600 0.030 0.000 0.988 56 E CA 1.160 57.580 56.400 0.032 0.000 0.804 56 E CB -0.309 29.409 29.700 0.031 0.000 0.745 56 E HN 0.671 9.031 8.360 0.000 0.000 0.458 57 L N -0.113 121.127 121.223 0.029 0.000 2.109 57 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 57 L C 2.215 179.096 176.870 0.018 0.000 1.086 57 L CA 0.526 55.380 54.840 0.024 0.000 0.760 57 L CB -0.415 41.654 42.059 0.018 0.000 0.910 57 L HN 0.070 8.300 8.230 0.000 0.000 0.437 58 V N -0.445 119.483 119.914 0.022 0.000 2.407 58 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 58 V C 2.488 178.591 176.094 0.015 0.000 1.055 58 V CA 1.346 63.658 62.300 0.019 0.000 1.049 58 V CB -0.169 31.672 31.823 0.030 0.000 0.662 58 V HN 0.186 8.376 8.190 0.000 0.000 0.455 59 V N -0.517 119.413 119.914 0.026 0.000 2.343 59 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 59 V C 2.368 178.455 176.094 -0.013 0.000 1.051 59 V CA 1.737 64.057 62.300 0.033 0.000 1.036 59 V CB -0.511 31.341 31.823 0.048 0.000 0.654 59 V HN 0.397 8.587 8.190 0.000 0.000 0.451 60 L N 0.894 122.113 121.223 -0.007 0.000 2.079 60 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 60 L C 2.468 179.316 176.870 -0.038 0.000 1.081 60 L CA 2.303 57.140 54.840 -0.004 0.000 0.752 60 L CB -1.377 40.719 42.059 0.061 0.000 0.896 60 L HN 0.370 8.600 8.230 0.000 0.000 0.433 61 G N -2.563 106.215 108.800 -0.036 0.000 2.464 61 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 61 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 61 G C 1.541 176.387 174.900 -0.091 0.000 1.138 61 G CA 1.005 46.075 45.100 -0.051 0.000 0.793 61 G HN 0.361 8.651 8.290 0.000 0.000 0.539 62 T N 1.543 116.040 114.554 -0.096 0.000 2.812 62 T HA 0.093 4.443 4.350 -0.000 0.000 0.264 62 T C 2.830 177.301 174.700 -0.382 0.000 1.042 62 T CA 1.265 63.295 62.100 -0.116 0.000 1.140 62 T CB -0.241 68.632 68.868 0.009 0.000 0.870 62 T HN 0.328 8.568 8.240 0.000 0.000 0.445 63 A N 1.529 124.000 122.820 -0.581 0.000 1.898 63 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 63 A C 2.637 179.878 177.584 -0.572 0.000 1.181 63 A CA 1.741 53.113 52.037 -1.110 0.000 0.620 63 A CB -1.089 17.504 19.000 -0.678 0.000 0.819 63 A HN 0.489 8.639 8.150 0.000 0.000 0.442 64 A N -0.103 122.549 122.820 -0.280 0.000 1.933 64 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 64 A C 2.443 179.944 177.584 -0.139 0.000 1.175 64 A CA 1.988 53.934 52.037 -0.151 0.000 0.628 64 A CB -0.940 18.011 19.000 -0.081 0.000 0.814 64 A HN 1.095 9.245 8.150 0.000 0.000 0.444 65 A N -0.687 122.045 122.820 -0.146 0.000 2.070 65 A HA 0.281 4.601 4.320 -0.000 0.000 0.220 65 A C 2.042 179.579 177.584 -0.080 0.000 1.159 65 A CA 1.647 53.629 52.037 -0.090 0.000 0.656 65 A CB -0.531 18.430 19.000 -0.066 0.000 0.800 65 A HN 1.100 9.250 8.150 0.000 0.000 0.453 66 A N -1.865 120.868 122.820 -0.144 0.000 2.423 66 A HA 0.567 4.887 4.320 -0.000 0.000 0.246 66 A C 1.237 178.797 177.584 -0.040 0.000 1.278 66 A CA 0.911 52.916 52.037 -0.054 0.000 0.903 66 A CB -0.847 18.174 19.000 0.035 0.000 0.997 66 A HN 1.921 10.070 8.150 0.000 0.000 0.510 67 A N -1.518 121.257 122.820 -0.075 0.000 2.745 67 A HA -0.083 4.237 4.320 -0.000 0.000 0.296 67 A C 1.606 179.179 177.584 -0.018 0.000 1.500 67 A CA 1.258 53.272 52.037 -0.038 0.000 0.766 67 A CB -2.021 16.976 19.000 -0.006 0.000 1.030 67 A HN 1.875 10.025 8.150 0.000 0.000 0.489 68 A N -1.266 121.508 122.820 -0.077 0.000 2.015 68 A HA 0.396 4.716 4.320 -0.000 0.000 0.219 68 A C 2.725 180.336 177.584 0.045 0.000 1.163 68 A CA 2.177 54.214 52.037 0.001 0.000 0.646 68 A CB -0.740 18.173 19.000 -0.145 0.000 0.806 68 A HN 2.885 11.036 8.150 0.000 0.000 0.448 69 G N -0.413 108.406 108.800 0.032 0.000 3.487 69 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.295 69 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.295 69 G C -0.019 174.961 174.900 0.133 0.000 1.454 69 G CA 0.210 45.347 45.100 0.063 0.000 1.039 69 G HN 0.625 8.915 8.290 0.000 0.000 0.624 70 N N 1.273 120.047 118.700 0.123 0.000 2.392 70 N HA 0.604 5.344 4.740 -0.000 0.000 0.283 70 N C -0.425 175.130 175.510 0.075 0.000 1.003 70 N CA -0.328 52.825 53.050 0.172 0.000 0.892 70 N CB 1.671 40.229 38.487 0.119 0.000 1.193 70 N HN 0.484 8.864 8.380 0.000 0.000 0.487 71 L N 1.358 122.548 121.223 -0.056 0.000 2.275 71 L HA 0.341 4.681 4.340 -0.000 0.000 0.288 71 L C 1.723 178.547 176.870 -0.077 0.000 1.046 71 L CA -0.358 54.370 54.840 -0.185 0.000 0.805 71 L CB 1.362 43.100 42.059 -0.534 0.000 1.193 71 L HN 0.658 8.888 8.230 0.000 0.000 0.426 72 T N -2.204 112.334 114.554 -0.026 0.000 3.015 72 T HA 0.085 4.435 4.350 -0.000 0.000 0.250 72 T C 0.379 175.076 174.700 -0.006 0.000 1.057 72 T CA -0.167 61.932 62.100 -0.002 0.000 1.066 72 T CB 0.259 69.133 68.868 0.010 0.000 0.959 72 T HN 0.523 8.764 8.240 0.000 0.000 0.488 73 C N 0.150 119.441 119.300 -0.015 0.000 3.082 73 C HA 0.832 5.292 4.460 -0.000 0.000 0.324 73 C C -1.578 173.405 174.990 -0.012 0.000 1.210 73 C CA -1.153 57.860 59.018 -0.009 0.000 1.366 73 C CB 0.986 28.724 27.740 -0.002 0.000 1.756 73 C HN 0.687 8.917 8.230 0.000 0.000 0.485 74 I N 3.997 124.563 120.570 -0.006 0.000 2.913 74 I HA 0.856 5.026 4.170 -0.000 0.000 0.302 74 I C -1.457 174.664 176.117 0.007 0.000 1.246 74 I CA -0.412 60.887 61.300 -0.001 0.000 1.010 74 I CB 2.104 40.099 38.000 -0.008 0.000 1.259 74 I HN 0.612 8.822 8.210 0.000 0.000 0.434 75 V N 5.238 125.159 119.914 0.011 0.000 3.120 75 V HA 0.923 5.043 4.120 -0.000 0.000 0.303 75 V C -1.413 174.693 176.094 0.019 0.000 1.238 75 V CA -0.096 62.213 62.300 0.014 0.000 1.008 75 V CB 2.122 33.952 31.823 0.011 0.000 1.064 75 V HN 0.933 9.123 8.190 0.000 0.000 0.434 76 A N 5.861 128.694 122.820 0.022 0.000 2.371 76 A HA 0.916 5.236 4.320 -0.000 0.000 0.311 76 A C -1.344 176.255 177.584 0.026 0.000 1.068 76 A CA -0.572 51.481 52.037 0.027 0.000 0.744 76 A CB 1.327 20.346 19.000 0.032 0.000 1.239 76 A HN 0.655 8.805 8.150 0.000 0.000 0.435 77 I N 2.368 122.955 120.570 0.028 0.000 2.466 77 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 77 I C 0.843 176.979 176.117 0.032 0.000 1.026 77 I CA -0.221 61.095 61.300 0.026 0.000 1.078 77 I CB 1.093 39.105 38.000 0.021 0.000 1.249 77 I HN 0.787 8.997 8.210 0.000 0.000 0.429 78 G N 5.266 114.084 108.800 0.030 0.000 2.507 78 G HA2 0.279 4.239 3.960 -0.000 0.000 0.271 78 G HA3 0.279 4.239 3.960 -0.000 0.000 0.271 78 G C 0.278 175.196 174.900 0.030 0.000 1.189 78 G CA -0.404 44.716 45.100 0.033 0.000 0.859 78 G HN 0.732 9.022 8.290 0.000 0.000 0.542 79 N N -0.736 117.984 118.700 0.033 0.000 2.285 79 N HA 0.045 4.785 4.740 -0.000 0.000 0.262 79 N C 0.258 175.781 175.510 0.021 0.000 1.299 79 N CA -0.031 53.036 53.050 0.030 0.000 0.930 79 N CB 0.009 38.517 38.487 0.036 0.000 1.157 79 N HN 0.741 9.121 8.380 0.000 0.000 0.532 80 E N -1.455 118.755 120.200 0.018 0.000 2.360 80 E HA -0.266 4.083 4.350 -0.000 0.000 0.238 80 E C -0.793 175.813 176.600 0.011 0.000 1.186 80 E CA 0.541 56.949 56.400 0.012 0.000 0.719 80 E CB -1.721 27.984 29.700 0.009 0.000 1.236 80 E HN 0.651 9.011 8.360 0.000 0.000 0.386 81 N N -1.253 117.455 118.700 0.012 0.000 2.708 81 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 81 N C 0.530 176.046 175.510 0.011 0.000 1.097 81 N CA 1.537 54.593 53.050 0.011 0.000 0.710 81 N CB -0.747 37.745 38.487 0.008 0.000 1.032 81 N HN 0.502 8.882 8.380 0.000 0.000 0.551 82 R N 0.496 121.004 120.500 0.013 0.000 2.236 82 R HA 0.089 4.429 4.340 -0.000 0.000 0.208 82 R C 1.685 177.993 176.300 0.014 0.000 1.036 82 R CA 0.790 56.898 56.100 0.013 0.000 1.001 82 R CB -0.016 30.293 30.300 0.016 0.000 0.896 82 R HN 0.480 8.750 8.270 0.000 0.000 0.464 83 G N 1.501 110.310 108.800 0.014 0.000 2.598 83 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 83 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 83 G C -0.037 174.873 174.900 0.016 0.000 1.302 83 G CA -0.472 44.636 45.100 0.013 0.000 0.903 83 G HN 0.180 8.470 8.290 0.000 0.000 0.575 84 I N 0.962 121.541 120.570 0.014 0.000 2.683 84 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 84 I C 0.672 176.799 176.117 0.018 0.000 1.175 84 I CA 0.450 61.759 61.300 0.016 0.000 1.429 84 I CB 0.102 38.110 38.000 0.013 0.000 1.371 84 I HN 0.343 8.553 8.210 0.000 0.000 0.569 85 L N 5.991 127.227 121.223 0.021 0.000 2.362 85 L HA 0.378 4.718 4.340 -0.000 0.000 0.275 85 L C 0.052 176.936 176.870 0.023 0.000 0.998 85 L CA -0.551 54.303 54.840 0.024 0.000 0.820 85 L CB 1.811 43.887 42.059 0.029 0.000 1.270 85 L HN 0.527 8.757 8.230 0.000 0.000 0.415 86 S N 3.531 119.244 115.700 0.022 0.000 2.564 86 S HA 0.215 4.685 4.470 -0.000 0.000 0.278 86 S C -2.117 172.498 174.600 0.025 0.000 1.333 86 S CA -0.782 57.431 58.200 0.022 0.000 1.048 86 S CB 0.355 63.567 63.200 0.020 0.000 0.900 86 S HN 0.418 8.728 8.310 0.000 0.000 0.505 87 P HA 0.094 4.514 4.420 0.000 0.000 0.265 87 P C 0.410 177.727 177.300 0.027 0.000 1.193 87 P CA -0.422 62.694 63.100 0.028 0.000 0.765 87 P CB -0.123 31.594 31.700 0.027 0.000 0.823 88 C N 1.309 120.626 119.300 0.028 0.000 2.705 88 C HA 0.399 4.859 4.460 -0.000 0.000 0.365 88 C C 2.385 177.389 174.990 0.024 0.000 1.353 88 C CA 0.403 59.436 59.018 0.026 0.000 2.339 88 C CB -0.764 26.992 27.740 0.027 0.000 2.576 88 C HN 0.749 8.979 8.230 0.000 0.000 0.716 89 G N 0.205 109.018 108.800 0.022 0.000 2.440 89 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 89 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 89 G C 1.780 176.693 174.900 0.022 0.000 1.154 89 G CA 1.008 46.121 45.100 0.021 0.000 0.767 89 G HN 0.968 9.258 8.290 0.000 0.000 0.552 90 R N -0.559 119.952 120.500 0.017 0.000 2.081 90 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 90 R C 2.616 178.930 176.300 0.024 0.000 1.131 90 R CA 1.645 57.754 56.100 0.016 0.000 0.960 90 R CB -0.652 29.652 30.300 0.005 0.000 0.856 90 R HN 0.364 8.634 8.270 0.000 0.000 0.436 91 C N 0.334 119.649 119.300 0.025 0.000 2.429 91 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 91 C C 2.599 177.611 174.990 0.037 0.000 1.262 91 C CA 0.774 59.810 59.018 0.031 0.000 1.733 91 C CB -0.955 26.803 27.740 0.030 0.000 2.010 91 C HN 0.537 8.767 8.230 0.000 0.000 0.483 92 R N 0.261 120.782 120.500 0.035 0.000 2.105 92 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 92 R C 2.231 178.557 176.300 0.044 0.000 1.135 92 R CA 1.637 57.760 56.100 0.038 0.000 0.967 92 R CB -0.390 29.930 30.300 0.034 0.000 0.861 92 R HN 0.491 8.761 8.270 0.000 0.000 0.442 93 Q N 0.626 120.454 119.800 0.047 0.000 2.079 93 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 93 Q C 1.983 178.015 176.000 0.053 0.000 0.974 93 Q CA 1.463 57.301 55.803 0.059 0.000 0.840 93 Q CB 0.019 28.798 28.738 0.068 0.000 0.898 93 Q HN 0.129 8.399 8.270 0.000 0.000 0.430 94 V N 0.404 120.345 119.914 0.046 0.000 2.358 94 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 94 V C 2.278 178.404 176.094 0.054 0.000 1.047 94 V CA 1.596 63.921 62.300 0.042 0.000 1.035 94 V CB -0.611 31.235 31.823 0.038 0.000 0.658 94 V HN 0.351 8.541 8.190 0.000 0.000 0.452 95 L N -0.673 120.591 121.223 0.068 0.000 2.046 95 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 95 L C 2.483 179.402 176.870 0.080 0.000 1.077 95 L CA 1.317 56.217 54.840 0.099 0.000 0.747 95 L CB -0.643 41.462 42.059 0.078 0.000 0.896 95 L HN 0.344 8.574 8.230 0.000 0.000 0.432 96 L N -0.082 121.173 121.223 0.052 0.000 2.046 96 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 96 L C 1.994 178.871 176.870 0.013 0.000 1.077 96 L CA 1.942 56.803 54.840 0.035 0.000 0.747 96 L CB -0.722 41.355 42.059 0.030 0.000 0.896 96 L HN 0.215 8.445 8.230 0.000 0.000 0.432 97 D N -0.840 119.564 120.400 0.007 0.000 2.183 97 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 97 D C 2.221 178.486 176.300 -0.060 0.000 0.969 97 D CA 1.407 55.393 54.000 -0.022 0.000 0.842 97 D CB 0.096 40.891 40.800 -0.009 0.000 0.957 97 D HN 0.401 8.771 8.370 0.000 0.000 0.484 98 L N -1.053 120.124 121.223 -0.075 0.000 2.470 98 L HA 0.115 4.455 4.340 -0.000 0.000 0.219 98 L C 0.200 176.800 176.870 -0.450 0.000 1.071 98 L CA 0.424 55.126 54.840 -0.231 0.000 0.850 98 L CB 0.230 42.160 42.059 -0.215 0.000 1.040 98 L HN -0.046 8.184 8.230 0.000 0.000 0.475 99 H N -0.455 118.613 119.070 -0.004 0.000 2.439 99 H HA 0.147 4.703 4.556 -0.000 0.000 0.228 99 H C -1.792 173.537 175.328 0.001 0.000 1.423 99 H CA -1.188 54.859 56.048 -0.001 0.000 1.386 99 H CB 0.596 30.360 29.762 0.003 0.000 1.641 99 H HN -0.091 8.189 8.280 0.000 0.000 0.508 100 P HA -0.143 4.277 4.420 0.000 0.000 0.220 100 P C 1.450 178.777 177.300 0.045 0.000 1.144 100 P CA 1.302 64.424 63.100 0.038 0.000 0.800 100 P CB 0.305 32.009 31.700 0.006 0.000 0.772 101 G N -0.822 108.013 108.800 0.060 0.000 3.141 101 G HA2 0.124 4.084 3.960 -0.000 0.000 0.218 101 G HA3 0.124 4.084 3.960 -0.000 0.000 0.218 101 G C 0.570 175.500 174.900 0.050 0.000 1.170 101 G CA -0.278 44.851 45.100 0.048 0.000 0.769 101 G HN 0.282 8.572 8.290 0.000 0.000 0.546 102 I N 0.255 120.864 120.570 0.066 0.000 2.823 102 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 102 I C -0.274 175.860 176.117 0.029 0.000 1.091 102 I CA -0.495 60.830 61.300 0.042 0.000 1.365 102 I CB 1.001 39.026 38.000 0.042 0.000 1.427 102 I HN -0.102 8.108 8.210 0.000 0.000 0.583 103 K N 4.962 125.372 120.400 0.016 0.000 2.259 103 K HA 0.735 5.055 4.320 -0.000 0.000 0.249 103 K C -1.304 175.303 176.600 0.012 0.000 0.942 103 K CA -0.816 55.479 56.287 0.015 0.000 0.816 103 K CB 2.008 34.514 32.500 0.012 0.000 1.155 103 K HN 0.614 8.864 8.250 0.000 0.000 0.428 104 A N 2.773 125.601 122.820 0.014 0.000 2.355 104 A HA 0.563 4.883 4.320 -0.000 0.000 0.317 104 A C -0.583 177.008 177.584 0.012 0.000 1.094 104 A CA -0.797 51.248 52.037 0.013 0.000 0.764 104 A CB 0.455 19.465 19.000 0.018 0.000 1.230 104 A HN 0.708 8.858 8.150 0.000 0.000 0.448 105 I N 3.009 123.586 120.570 0.011 0.000 2.352 105 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 105 I C 0.097 176.221 176.117 0.012 0.000 1.036 105 I CA -0.218 61.088 61.300 0.010 0.000 1.336 105 I CB 0.997 39.002 38.000 0.008 0.000 1.407 105 I HN 0.567 8.777 8.210 0.000 0.000 0.497 106 V N 3.056 122.978 119.914 0.012 0.000 3.167 106 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 106 V C -0.694 175.407 176.094 0.011 0.000 1.207 106 V CA -1.207 61.100 62.300 0.013 0.000 1.059 106 V CB 2.029 33.861 31.823 0.014 0.000 1.079 106 V HN 0.549 8.739 8.190 0.000 0.000 0.446 107 K N 1.871 122.278 120.400 0.011 0.000 2.201 107 K HA 0.430 4.750 4.320 -0.000 0.000 0.278 107 K C -0.713 175.892 176.600 0.009 0.000 1.027 107 K CA -0.506 55.786 56.287 0.010 0.000 0.909 107 K CB 1.077 33.583 32.500 0.010 0.000 1.062 107 K HN 0.987 9.237 8.250 0.000 0.000 0.465 108 D N 0.638 121.043 120.400 0.008 0.000 2.440 108 D HA -0.054 4.586 4.640 -0.000 0.000 0.269 108 D C 0.955 177.260 176.300 0.007 0.000 1.249 108 D CA -0.451 53.554 54.000 0.008 0.000 1.055 108 D CB 0.164 40.968 40.800 0.007 0.000 1.104 108 D HN 0.374 8.744 8.370 0.000 0.000 0.561 109 S N -1.469 114.235 115.700 0.007 0.000 2.442 109 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 109 S C 0.773 175.376 174.600 0.006 0.000 1.007 109 S CA 0.902 59.106 58.200 0.007 0.000 0.965 109 S CB -0.369 62.835 63.200 0.006 0.000 0.773 109 S HN 0.480 8.790 8.310 0.000 0.000 0.504 110 D N 1.057 121.460 120.400 0.006 0.000 2.328 110 D HA 0.248 4.888 4.640 -0.000 0.000 0.221 110 D C 1.378 177.681 176.300 0.005 0.000 1.072 110 D CA 0.658 54.661 54.000 0.005 0.000 0.850 110 D CB 0.158 40.961 40.800 0.005 0.000 0.922 110 D HN 0.596 8.966 8.370 0.000 0.000 0.516 111 G N 1.379 110.183 108.800 0.006 0.000 2.155 111 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 111 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 111 G C 0.237 175.141 174.900 0.006 0.000 0.983 111 G CA -0.078 45.026 45.100 0.006 0.000 0.676 111 G HN 0.184 8.474 8.290 0.000 0.000 0.528 112 Q N 0.751 120.555 119.800 0.006 0.000 2.278 112 Q HA 0.387 4.727 4.340 -0.000 0.000 0.257 112 Q C -2.194 173.810 176.000 0.006 0.000 0.928 112 Q CA -2.055 53.752 55.803 0.005 0.000 0.932 112 Q CB 1.953 30.694 28.738 0.005 0.000 1.221 112 Q HN 0.353 8.623 8.270 0.000 0.000 0.434 113 P HA 0.023 4.443 4.420 0.000 0.000 0.268 113 P C -0.355 176.948 177.300 0.006 0.000 1.204 113 P CA 0.154 63.257 63.100 0.006 0.000 0.768 113 P CB 0.938 32.642 31.700 0.006 0.000 0.842 114 T N 0.911 115.469 114.554 0.007 0.000 3.012 114 T HA 0.560 4.910 4.350 -0.000 0.000 0.330 114 T C -1.374 173.331 174.700 0.008 0.000 1.321 114 T CA -0.566 61.538 62.100 0.007 0.000 1.067 114 T CB 0.808 69.680 68.868 0.007 0.000 1.235 114 T HN 0.385 8.625 8.240 0.000 0.000 0.479 115 A N 3.211 126.035 122.820 0.007 0.000 2.320 115 A HA 0.713 5.033 4.320 -0.000 0.000 0.287 115 A C 0.230 177.819 177.584 0.009 0.000 1.181 115 A CA -0.381 51.661 52.037 0.008 0.000 0.831 115 A CB -0.053 18.951 19.000 0.007 0.000 1.102 115 A HN 1.462 9.612 8.150 0.000 0.000 0.513 116 V N 0.878 120.799 119.914 0.011 0.000 2.769 116 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 116 V C 0.493 176.595 176.094 0.014 0.000 1.061 116 V CA -0.293 62.014 62.300 0.012 0.000 0.931 116 V CB 1.125 32.955 31.823 0.013 0.000 1.010 116 V HN 1.294 9.484 8.190 0.000 0.000 0.433 117 G N 1.834 110.643 108.800 0.014 0.000 2.414 117 G HA2 0.286 4.246 3.960 -0.000 0.000 0.236 117 G HA3 0.286 4.246 3.960 -0.000 0.000 0.236 117 G C 0.494 175.406 174.900 0.020 0.000 1.293 117 G CA 0.229 45.339 45.100 0.017 0.000 0.869 117 G HN 1.098 9.388 8.290 0.000 0.000 0.556 118 I N 1.523 122.108 120.570 0.024 0.000 2.264 118 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 118 I C 2.712 178.844 176.117 0.025 0.000 1.111 118 I CA 1.369 62.685 61.300 0.028 0.000 1.382 118 I CB -0.089 37.933 38.000 0.037 0.000 1.060 118 I HN 0.613 8.823 8.210 0.000 0.000 0.418 119 R N 0.250 120.763 120.500 0.022 0.000 2.159 119 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 119 R C 1.881 178.191 176.300 0.018 0.000 1.131 119 R CA 1.282 57.393 56.100 0.019 0.000 0.982 119 R CB -0.404 29.904 30.300 0.014 0.000 0.868 119 R HN 0.439 8.709 8.270 0.000 0.000 0.453 120 E N 0.676 120.887 120.200 0.017 0.000 2.274 120 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 120 E C 1.811 178.422 176.600 0.017 0.000 0.996 120 E CA 0.803 57.212 56.400 0.016 0.000 0.840 120 E CB 0.013 29.721 29.700 0.014 0.000 0.772 120 E HN 0.399 8.759 8.360 0.000 0.000 0.491 121 L N -0.147 121.087 121.223 0.020 0.000 2.558 121 L HA 0.077 4.417 4.340 -0.000 0.000 0.225 121 L C 0.605 177.490 176.870 0.024 0.000 1.128 121 L CA -0.001 54.852 54.840 0.021 0.000 0.868 121 L CB 0.313 42.386 42.059 0.022 0.000 1.006 121 L HN -0.022 8.208 8.230 0.000 0.000 0.454 122 L N 0.677 121.916 121.223 0.025 0.000 2.502 122 L HA 0.448 4.788 4.340 -0.000 0.000 0.249 122 L C -2.455 174.432 176.870 0.029 0.000 1.446 122 L CA -1.543 53.315 54.840 0.030 0.000 0.887 122 L CB 0.633 42.714 42.059 0.037 0.000 1.126 122 L HN -0.214 8.016 8.230 0.000 0.000 0.509 123 P HA 0.104 4.524 4.420 0.000 0.000 0.262 123 P C 0.366 177.682 177.300 0.027 0.000 1.182 123 P CA 0.543 63.656 63.100 0.022 0.000 0.761 123 P CB 0.456 32.167 31.700 0.019 0.000 0.795 124 S N 0.776 116.490 115.700 0.024 0.000 3.550 124 S HA -0.162 4.307 4.470 -0.000 0.000 0.372 124 S C 0.731 175.357 174.600 0.043 0.000 0.966 124 S CA 0.224 58.441 58.200 0.028 0.000 1.229 124 S CB -2.288 60.928 63.200 0.027 0.000 0.917 124 S HN 0.804 9.114 8.310 0.000 0.000 0.496 125 G N 0.616 109.442 108.800 0.043 0.000 2.684 125 G HA2 0.390 4.350 3.960 -0.000 0.000 0.255 125 G HA3 0.390 4.350 3.960 -0.000 0.000 0.255 125 G C -0.169 174.790 174.900 0.099 0.000 1.219 125 G CA -0.238 44.904 45.100 0.070 0.000 0.901 125 G HN 0.848 9.138 8.290 0.000 0.000 0.548 126 Y N 0.000 120.301 120.300 0.002 0.000 2.660 126 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 126 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 126 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 126 Y HN 0.000 8.280 8.280 0.000 0.000 0.758