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 1uwd_1_A DATA FIRST_RESID 2 DATA SEQUENCE MSKKVTKEDV LNALKNVIDF ELGLDVVSLG LVYDIQIDDQ NNVKVLMTMT DATA SEQUENCE TPMCPLAGMI LSDAEEAIKK IEGVNNVEVE LTFDPPWTPE RMSPELREKF DATA SEQUENCE GV 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 M HA 0.000 4.481 4.480 0.001 0.000 0.227 2 M C 0.000 176.301 176.300 0.001 0.000 1.140 2 M CA 0.000 55.301 55.300 0.001 0.000 0.988 2 M CB 0.000 32.601 32.600 0.001 0.000 1.302 3 S N -0.325 115.376 115.700 0.001 0.000 4.199 3 S HA 0.001 4.472 4.470 0.001 0.000 0.180 3 S C -1.507 173.094 174.600 0.001 0.000 1.034 3 S CA 0.949 59.150 58.200 0.001 0.000 1.276 3 S CB 0.326 63.527 63.200 0.001 0.000 1.471 3 S HN -0.040 8.271 8.310 0.001 0.000 0.439 4 K N -2.571 117.829 120.400 0.001 0.000 3.520 4 K HA 0.040 4.361 4.320 0.001 0.000 0.163 4 K C -2.082 174.519 176.600 0.001 0.000 1.113 4 K CA 0.050 56.337 56.287 0.001 0.000 0.736 4 K CB 0.069 32.569 32.500 0.001 0.000 0.884 4 K HN -0.207 8.043 8.250 0.001 0.000 0.492 5 K N 1.808 122.209 120.400 0.001 0.000 2.756 5 K HA 0.125 4.626 4.320 0.001 -0.181 0.218 5 K C -1.288 175.313 176.600 0.001 0.000 1.057 5 K CA -0.605 55.683 56.287 0.001 0.000 1.056 5 K CB 1.040 33.541 32.500 0.001 0.000 1.235 5 K HN -0.424 7.827 8.250 0.001 0.000 0.547 6 V N 5.000 124.915 119.914 0.001 0.000 2.963 6 V HA -0.111 4.010 4.120 0.001 0.000 0.306 6 V C -0.315 175.780 176.094 0.002 0.000 1.077 6 V CA 1.146 63.447 62.300 0.001 0.000 1.124 6 V CB 0.895 32.718 31.823 0.001 0.000 0.987 6 V HN 0.222 8.776 8.190 0.001 -0.364 0.487 7 T N -1.073 113.483 114.554 0.002 0.000 2.901 7 T HA 0.333 4.685 4.350 0.004 0.000 0.293 7 T C 0.215 174.917 174.700 0.004 0.000 1.084 7 T CA -2.483 59.619 62.100 0.003 0.000 1.008 7 T CB 2.573 71.443 68.868 0.003 0.000 1.170 7 T HN -0.248 7.993 8.240 0.002 0.000 0.509 8 K N 1.476 121.879 120.400 0.005 0.000 2.209 8 K HA -0.309 4.014 4.320 0.006 0.000 0.204 8 K C 1.926 178.529 176.600 0.006 0.000 1.048 8 K CA 3.548 59.839 56.287 0.007 0.000 0.940 8 K CB -0.629 31.877 32.500 0.010 0.000 0.729 8 K HN 0.504 8.758 8.250 0.006 0.000 0.451 9 E N -0.607 119.596 120.200 0.005 0.000 2.058 9 E HA -0.321 4.032 4.350 0.006 0.000 0.194 9 E C 2.251 178.853 176.600 0.003 0.000 0.997 9 E CA 3.698 60.101 56.400 0.005 0.000 0.801 9 E CB -0.396 29.307 29.700 0.004 0.000 0.746 9 E HN 0.212 8.553 8.360 0.005 0.022 0.450 10 D N -0.299 120.102 120.400 0.002 0.000 2.103 10 D HA -0.192 4.449 4.640 0.001 0.000 0.199 10 D C 2.426 178.726 176.300 0.000 0.000 0.978 10 D CA 4.009 58.010 54.000 0.001 0.000 0.829 10 D CB 0.061 40.862 40.800 0.001 0.000 0.981 10 D HN -0.773 7.505 8.370 0.003 0.093 0.464 11 V N 0.291 120.205 119.914 -0.000 0.000 2.469 11 V HA -0.474 3.644 4.120 -0.003 0.000 0.251 11 V C 1.616 177.708 176.094 -0.004 0.000 1.064 11 V CA 4.762 67.060 62.300 -0.002 0.000 1.066 11 V CB -0.193 31.629 31.823 -0.002 0.000 0.667 11 V HN -0.169 8.022 8.190 0.001 0.000 0.461 12 L N -0.584 120.638 121.223 -0.002 0.000 2.044 12 L HA -0.438 3.899 4.340 -0.006 0.000 0.205 12 L C 1.883 178.752 176.870 -0.003 0.000 1.075 12 L CA 3.597 58.435 54.840 -0.002 0.000 0.747 12 L CB -0.647 41.413 42.059 0.002 0.000 0.903 12 L HN -0.162 7.938 8.230 0.001 0.130 0.435 13 N N -1.083 117.616 118.700 -0.001 0.000 2.309 13 N HA -0.249 4.491 4.740 -0.001 0.000 0.182 13 N C 1.697 177.206 175.510 -0.002 0.000 1.018 13 N CA 2.833 55.883 53.050 -0.001 0.000 0.876 13 N CB -0.132 38.355 38.487 0.001 0.000 0.972 13 N HN -0.513 7.867 8.380 0.000 0.000 0.434 14 A N -0.231 122.587 122.820 -0.002 0.000 1.872 14 A HA -0.253 4.066 4.320 -0.001 0.000 0.214 14 A C 1.550 179.132 177.584 -0.004 0.000 1.187 14 A CA 2.945 54.980 52.037 -0.002 0.000 0.614 14 A CB 0.074 19.072 19.000 -0.003 0.000 0.826 14 A HN 0.278 8.405 8.150 -0.002 0.022 0.442 15 L N -2.498 118.720 121.223 -0.008 0.000 2.191 15 L HA -0.396 3.936 4.340 -0.012 0.000 0.212 15 L C 2.378 179.241 176.870 -0.011 0.000 1.103 15 L CA 2.189 57.022 54.840 -0.013 0.000 0.769 15 L CB -0.313 41.734 42.059 -0.020 0.000 0.908 15 L HN -0.234 7.928 8.230 -0.008 0.064 0.438 16 K N -3.141 117.254 120.400 -0.008 0.000 2.442 16 K HA -0.294 4.250 4.320 -0.008 -0.230 0.199 16 K C 0.659 177.256 176.600 -0.004 0.000 1.044 16 K CA 2.375 58.658 56.287 -0.006 0.000 0.941 16 K CB -0.701 31.797 32.500 -0.004 0.000 0.759 16 K HN -0.047 8.185 8.250 -0.006 0.014 0.472 17 N N -3.195 115.504 118.700 -0.002 0.000 2.220 17 N HA -0.100 4.640 4.740 0.001 0.000 0.182 17 N C 0.299 175.814 175.510 0.008 0.000 1.023 17 N CA 1.225 54.276 53.050 0.003 0.000 0.856 17 N CB 0.953 39.444 38.487 0.006 0.000 0.997 17 N HN -0.672 7.560 8.380 -0.003 0.147 0.429 18 V N 1.239 121.159 119.914 0.010 0.000 2.493 18 V HA -0.264 3.881 4.120 0.041 0.000 0.292 18 V C -1.483 174.622 176.094 0.018 0.000 1.016 18 V CA 1.899 64.212 62.300 0.021 0.000 1.097 18 V CB 0.008 31.835 31.823 0.008 0.000 0.947 18 V HN -0.712 7.479 8.190 0.003 0.000 0.479 19 I N 7.077 127.671 120.570 0.040 0.000 2.439 19 I HA 0.065 4.372 4.170 0.009 -0.131 0.285 19 I C -1.542 174.633 176.117 0.096 0.000 1.021 19 I CA -1.528 59.787 61.300 0.025 0.000 1.091 19 I CB 2.265 40.249 38.000 -0.027 0.000 1.242 19 I HN 0.219 8.472 8.210 0.073 0.000 0.439 20 D N 8.230 128.677 120.400 0.078 0.000 2.479 20 D HA -0.169 4.565 4.640 0.158 0.000 0.257 20 D C 0.868 177.266 176.300 0.163 0.000 1.230 20 D CA 0.107 54.178 54.000 0.118 0.000 0.912 20 D CB 0.694 41.514 40.800 0.034 0.000 1.130 20 D HN 0.032 8.419 8.370 0.029 0.000 0.515 21 F N 6.298 126.247 119.950 -0.001 0.000 2.307 21 F HA -0.262 4.270 4.527 0.010 0.000 0.301 21 F C 1.252 177.063 175.800 0.018 0.000 1.076 21 F CA 1.872 59.876 58.000 0.008 0.000 1.383 21 F CB 0.165 39.166 39.000 0.003 0.000 1.055 21 F HN 0.298 8.930 8.300 0.553 0.000 0.526 22 E N -1.141 119.170 120.200 0.185 0.000 2.076 22 E HA -0.158 4.268 4.350 0.126 0.000 0.190 22 E C 0.941 177.617 176.600 0.127 0.000 0.979 22 E CA 2.383 58.861 56.400 0.129 0.000 0.807 22 E CB 0.457 30.218 29.700 0.102 0.000 0.761 22 E HN -0.058 8.727 8.360 0.178 -0.319 0.454 23 L N -3.425 117.865 121.223 0.113 0.000 2.262 23 L HA 0.022 4.522 4.340 0.267 0.000 0.197 23 L C 0.533 177.483 176.870 0.132 0.000 1.073 23 L CA -0.016 54.912 54.840 0.146 0.000 0.800 23 L CB 1.562 43.648 42.059 0.045 0.000 0.987 23 L HN -0.491 7.814 8.230 0.091 -0.020 0.470 24 G N -2.550 106.279 108.800 0.049 0.000 2.131 24 G HA2 -0.303 3.671 3.960 0.023 0.000 0.223 24 G HA3 -0.303 3.626 3.960 -0.050 0.000 0.223 24 G C -1.037 173.869 174.900 0.011 0.000 0.990 24 G CA 0.229 45.333 45.100 0.007 0.000 0.671 24 G HN -0.205 8.104 8.290 0.032 0.000 0.521 25 L N -5.215 116.014 121.223 0.008 0.000 2.376 25 L HA 0.535 4.873 4.340 -0.003 0.000 0.258 25 L C -1.638 175.223 176.870 -0.015 0.000 1.013 25 L CA -3.425 51.414 54.840 -0.002 0.000 0.822 25 L CB 2.264 44.324 42.059 0.001 0.000 1.388 25 L HN -0.851 7.384 8.230 0.008 0.000 0.413 26 D N -2.073 118.318 120.400 -0.015 0.000 2.383 26 D HA 0.300 5.090 4.640 -0.020 -0.161 0.248 26 D C 1.618 177.898 176.300 -0.033 0.000 1.170 26 D CA -0.904 53.084 54.000 -0.020 0.000 0.977 26 D CB 1.624 42.416 40.800 -0.013 0.000 1.120 26 D HN -0.058 8.306 8.370 -0.010 0.000 0.481 27 V N -4.069 115.817 119.914 -0.047 0.000 2.626 27 V HA -0.309 3.752 4.120 -0.099 0.000 0.252 27 V C 1.042 177.111 176.094 -0.042 0.000 1.067 27 V CA 3.089 65.347 62.300 -0.071 0.000 1.081 27 V CB -0.333 31.437 31.823 -0.088 0.000 0.686 27 V HN 0.127 8.291 8.190 -0.043 0.000 0.468 28 V N -0.244 119.657 119.914 -0.021 0.000 2.591 28 V HA -0.369 3.750 4.120 -0.002 0.000 0.249 28 V C 1.987 178.088 176.094 0.011 0.000 1.053 28 V CA 3.605 65.903 62.300 -0.004 0.000 1.068 28 V CB -0.788 31.033 31.823 -0.003 0.000 0.689 28 V HN 0.272 8.742 8.190 -0.021 -0.292 0.462 29 S N 1.189 116.893 115.700 0.007 0.000 2.348 29 S HA -0.322 4.158 4.470 0.018 0.000 0.221 29 S C 1.844 176.467 174.600 0.038 0.000 1.033 29 S CA 4.221 62.430 58.200 0.016 0.000 1.010 29 S CB 0.087 63.291 63.200 0.007 0.000 0.891 29 S HN -0.470 8.148 8.310 -0.004 -0.309 0.442 30 L N -2.219 119.026 121.223 0.037 0.000 2.633 30 L HA -0.253 4.191 4.340 0.172 0.000 0.235 30 L C 0.229 177.240 176.870 0.236 0.000 1.163 30 L CA 1.456 56.367 54.840 0.117 0.000 0.859 30 L CB -0.094 41.947 42.059 -0.030 0.000 0.973 30 L HN 0.116 8.346 8.230 0.000 0.000 0.451 31 G N -3.212 105.663 108.800 0.124 0.000 2.180 31 G HA2 -0.486 3.548 3.960 0.123 0.000 0.263 31 G HA3 -0.486 3.599 3.960 0.061 -0.089 0.263 31 G C 0.368 175.347 174.900 0.132 0.000 0.989 31 G CA 1.331 46.501 45.100 0.117 0.000 0.692 31 G HN -0.638 7.539 8.290 0.064 0.151 0.526 32 L N -1.789 119.487 121.223 0.089 0.000 1.956 32 L HA -0.319 4.092 4.340 0.119 0.000 0.216 32 L C 0.856 177.568 176.870 -0.263 0.000 1.073 32 L CA 2.627 57.417 54.840 -0.083 0.000 0.762 32 L CB 0.089 41.964 42.059 -0.307 0.000 0.889 32 L HN -0.591 7.604 8.230 0.044 0.061 0.433 33 V N -3.100 116.714 119.914 -0.167 0.000 2.621 33 V HA -0.448 3.589 4.120 -0.138 0.000 0.300 33 V C -0.268 175.798 176.094 -0.047 0.000 1.031 33 V CA 1.689 63.920 62.300 -0.115 0.000 1.210 33 V CB -1.013 30.783 31.823 -0.045 0.000 0.864 33 V HN -0.419 7.701 8.190 -0.116 0.000 0.477 34 Y N 7.227 127.543 120.300 0.027 0.000 2.475 34 Y HA -0.121 4.449 4.550 0.032 0.000 0.247 34 Y C 0.419 176.326 175.900 0.011 0.000 1.023 34 Y CA 1.524 59.639 58.100 0.025 0.000 1.058 34 Y CB 0.785 39.259 38.460 0.024 0.000 1.033 34 Y HN 0.289 8.487 8.280 0.038 0.104 0.472 35 D N -2.805 117.715 120.400 0.199 0.000 2.329 35 D HA 0.098 4.787 4.640 0.082 0.000 0.246 35 D C -0.806 175.532 176.300 0.063 0.000 1.111 35 D CA -0.014 54.043 54.000 0.096 0.000 0.941 35 D CB 1.635 42.474 40.800 0.065 0.000 1.169 35 D HN -0.246 8.275 8.370 0.251 0.000 0.441 36 I N 0.542 121.137 120.570 0.041 0.000 2.534 36 I HA 0.270 4.638 4.170 0.021 -0.185 0.286 36 I C -1.506 174.623 176.117 0.019 0.000 1.094 36 I CA -0.813 60.501 61.300 0.024 0.000 1.055 36 I CB 2.584 40.595 38.000 0.019 0.000 1.225 36 I HN -0.048 8.185 8.210 0.039 0.000 0.435 37 Q N 5.851 125.660 119.800 0.015 0.000 2.353 37 Q HA 0.489 4.835 4.340 0.010 0.000 0.268 37 Q C -2.015 173.990 176.000 0.007 0.000 1.045 37 Q CA -2.032 53.777 55.803 0.011 0.000 0.811 37 Q CB 3.346 32.090 28.738 0.010 0.000 1.305 37 Q HN 0.850 9.020 8.270 0.014 0.108 0.447 38 I N 3.851 124.425 120.570 0.006 0.000 2.436 38 I HA 0.517 4.914 4.170 0.004 -0.225 0.289 38 I C -0.117 176.002 176.117 0.004 0.000 1.010 38 I CA -1.590 59.712 61.300 0.004 0.000 1.098 38 I CB 2.099 40.101 38.000 0.003 0.000 1.266 38 I HN 0.304 8.517 8.210 0.006 0.000 0.434 39 D N 6.864 127.266 120.400 0.003 0.000 2.377 39 D HA 0.061 4.702 4.640 0.003 0.000 0.245 39 D C 0.617 176.918 176.300 0.002 0.000 1.196 39 D CA -0.366 53.635 54.000 0.003 0.000 0.962 39 D CB 1.178 41.980 40.800 0.002 0.000 1.127 39 D HN -0.246 8.126 8.370 0.003 0.000 0.471 40 D N -1.582 118.820 120.400 0.002 0.000 2.265 40 D HA -0.264 4.377 4.640 0.002 0.000 0.208 40 D C 0.114 176.415 176.300 0.001 0.000 0.977 40 D CA 2.550 56.551 54.000 0.002 0.000 0.871 40 D CB 0.239 41.040 40.800 0.002 0.000 0.925 40 D HN 0.316 8.687 8.370 0.002 0.000 0.485 41 Q N -2.954 116.847 119.800 0.001 0.000 2.247 41 Q HA 0.016 4.357 4.340 0.001 0.000 0.205 41 Q C -0.495 175.505 176.000 0.001 0.000 0.896 41 Q CA -0.994 54.810 55.803 0.001 0.000 0.950 41 Q CB -1.502 27.236 28.738 0.001 0.000 1.054 41 Q HN 0.175 8.388 8.270 0.002 0.058 0.482 42 N N -2.861 115.840 118.700 0.001 0.000 2.701 42 N HA -0.415 4.388 4.740 0.001 -0.062 0.250 42 N C -1.298 174.212 175.510 0.001 0.000 1.046 42 N CA 1.589 54.640 53.050 0.001 0.000 0.733 42 N CB -1.858 36.629 38.487 0.001 0.000 0.973 42 N HN -0.016 8.175 8.380 0.001 0.190 0.541 43 N N -1.324 117.377 118.700 0.001 0.000 2.421 43 N HA -0.143 4.765 4.740 0.000 -0.168 0.260 43 N C -0.332 175.178 175.510 0.001 0.000 1.173 43 N CA 0.349 53.399 53.050 0.001 0.000 0.960 43 N CB 0.301 38.789 38.487 0.001 0.000 1.273 43 N HN -0.457 7.910 8.380 0.001 0.014 0.497 44 V N 6.661 126.575 119.914 -0.000 0.000 2.421 44 V HA -0.204 3.917 4.120 0.001 0.000 0.271 44 V C -1.454 174.640 176.094 -0.000 0.000 1.031 44 V CA 1.259 63.559 62.300 -0.000 0.000 1.032 44 V CB -0.537 31.285 31.823 -0.002 0.000 1.009 44 V HN 0.487 8.677 8.190 -0.001 0.000 0.477 45 K N 8.575 128.977 120.400 0.002 0.000 2.270 45 K HA 0.575 5.067 4.320 0.000 -0.172 0.255 45 K C -2.172 174.432 176.600 0.006 0.000 0.936 45 K CA -1.728 54.560 56.287 0.003 0.000 0.809 45 K CB 3.627 36.130 32.500 0.005 0.000 1.131 45 K HN 1.065 9.317 8.250 0.004 0.000 0.427 46 V N 4.295 124.211 119.914 0.004 0.000 2.760 46 V HA 0.292 4.568 4.120 0.016 -0.146 0.309 46 V C -2.267 173.835 176.094 0.013 0.000 1.077 46 V CA -1.937 60.366 62.300 0.006 0.000 0.910 46 V CB 3.408 35.225 31.823 -0.010 0.000 1.008 46 V HN 0.043 8.233 8.190 -0.000 0.000 0.424 47 L N 6.806 128.055 121.223 0.042 0.000 2.512 47 L HA 0.286 4.651 4.340 0.043 0.000 0.247 47 L C -1.837 175.063 176.870 0.050 0.000 1.204 47 L CA -1.125 53.760 54.840 0.075 0.000 1.153 47 L CB -0.120 42.023 42.059 0.140 0.000 1.415 47 L HN 0.446 8.592 8.230 0.054 0.116 0.406 48 M N 2.558 122.131 119.600 -0.044 0.000 2.367 48 M HA 0.295 4.667 4.480 -0.180 0.000 0.339 48 M C -1.898 174.279 176.300 -0.205 0.000 1.177 48 M CA -0.798 54.420 55.300 -0.138 0.000 1.068 48 M CB 2.259 34.783 32.600 -0.127 0.000 1.602 48 M HN -0.626 7.603 8.290 -0.047 0.032 0.457 49 T N 2.240 116.608 114.554 -0.311 0.000 2.865 49 T HA 0.200 4.234 4.350 -0.526 0.000 0.294 49 T C -1.627 172.783 174.700 -0.484 0.000 1.119 49 T CA -2.306 59.534 62.100 -0.433 0.000 1.007 49 T CB 2.035 70.720 68.868 -0.305 0.000 1.225 49 T HN 0.084 8.116 8.240 -0.346 0.000 0.515 50 M N 0.541 119.802 119.600 -0.565 0.000 2.245 50 M HA 0.254 4.475 4.480 -0.433 0.000 0.292 50 M C 0.653 176.706 176.300 -0.411 0.000 1.176 50 M CA -2.002 53.062 55.300 -0.394 0.000 1.035 50 M CB 0.550 33.084 32.600 -0.110 0.000 1.440 50 M HN -0.007 7.766 8.290 -0.862 0.000 0.494 51 T N 0.197 114.417 114.554 -0.558 0.000 2.674 51 T HA -0.224 3.849 4.350 -0.462 0.000 0.265 51 T C 0.168 174.925 174.700 0.095 0.000 1.039 51 T CA 3.163 65.006 62.100 -0.427 0.000 1.150 51 T CB 0.628 69.120 68.868 -0.626 0.000 0.864 51 T HN 0.581 8.509 8.240 -0.520 0.000 0.427 52 T N -3.028 111.602 114.554 0.126 0.000 2.896 52 T HA 0.344 4.812 4.350 0.196 0.000 0.297 52 T C -2.150 172.659 174.700 0.182 0.000 1.108 52 T CA -3.300 58.900 62.100 0.166 0.000 1.004 52 T CB 1.540 70.455 68.868 0.078 0.000 1.159 52 T HN -0.282 7.980 8.240 0.036 0.000 0.499 53 P HA 0.196 4.224 4.420 -0.654 0.000 0.256 53 P C -1.099 176.106 177.300 -0.159 0.000 1.335 53 P CA 0.520 63.340 63.100 -0.466 0.000 0.808 53 P CB 0.071 31.323 31.700 -0.747 0.000 1.305 54 M N -2.431 117.145 119.600 -0.040 0.000 2.643 54 M HA 0.010 4.470 4.480 -0.034 0.000 0.209 54 M C 0.175 176.482 176.300 0.011 0.000 1.328 54 M CA 0.989 56.279 55.300 -0.017 0.000 1.305 54 M CB 1.315 33.913 32.600 -0.003 0.000 1.048 54 M HN -0.804 7.367 8.290 0.007 0.124 0.504 55 C N -3.418 115.895 119.300 0.021 0.000 0.168 55 C HA -0.251 4.218 4.460 0.016 0.000 0.017 55 C C -0.541 174.459 174.990 0.016 0.000 0.171 55 C CA 0.996 60.025 59.018 0.018 0.000 0.499 55 C CB -1.544 26.208 27.740 0.020 0.000 3.212 55 C HN 0.002 8.245 8.230 0.021 0.000 1.118 56 P HA 0.057 4.485 4.420 0.014 0.000 0.238 56 P C -1.494 175.808 177.300 0.002 0.000 1.183 56 P CA 1.867 64.976 63.100 0.015 0.000 0.813 56 P CB 0.544 32.260 31.700 0.027 0.000 0.944 57 L N -6.365 114.856 121.223 -0.003 0.000 2.439 57 L HA 0.409 4.740 4.340 -0.015 0.000 0.264 57 L C -0.118 176.745 176.870 -0.012 0.000 1.531 57 L CA -1.249 53.581 54.840 -0.017 0.000 0.727 57 L CB -1.800 40.235 42.059 -0.040 0.000 0.952 57 L HN -0.755 7.477 8.230 0.003 0.000 0.521 58 A N 3.542 126.364 122.820 0.004 0.000 1.884 58 A HA -0.454 3.878 4.320 0.019 0.000 0.219 58 A C 1.197 178.787 177.584 0.011 0.000 1.197 58 A CA 3.620 55.669 52.037 0.020 0.000 0.637 58 A CB -0.266 18.762 19.000 0.046 0.000 0.827 58 A HN 0.402 8.555 8.150 0.005 0.000 0.450 59 G N -2.710 106.094 108.800 0.007 0.000 2.440 59 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 59 G HA3 -0.363 3.605 3.960 0.012 0.000 0.218 59 G C 1.311 176.203 174.900 -0.014 0.000 1.154 59 G CA 1.902 47.003 45.100 0.002 0.000 0.767 59 G HN 0.106 8.399 8.290 0.005 0.000 0.552 60 M N 2.454 122.038 119.600 -0.026 0.000 2.117 60 M HA -0.267 4.189 4.480 -0.040 0.000 0.262 60 M C 1.806 178.084 176.300 -0.037 0.000 1.065 60 M CA 2.157 57.432 55.300 -0.042 0.000 1.114 60 M CB -0.164 32.397 32.600 -0.066 0.000 1.361 60 M HN -0.802 7.461 8.290 -0.025 0.013 0.408 61 I N -0.873 119.679 120.570 -0.030 0.000 2.286 61 I HA -0.556 3.603 4.170 -0.019 0.000 0.248 61 I C 1.764 177.862 176.117 -0.032 0.000 1.115 61 I CA 3.966 65.251 61.300 -0.025 0.000 1.392 61 I CB -0.421 37.566 38.000 -0.021 0.000 1.065 61 I HN -0.476 7.642 8.210 -0.026 0.077 0.418 62 L N -0.345 120.860 121.223 -0.030 0.000 2.017 62 L HA -0.422 3.886 4.340 -0.054 0.000 0.208 62 L C 2.580 179.432 176.870 -0.031 0.000 1.073 62 L CA 3.532 58.350 54.840 -0.036 0.000 0.745 62 L CB -0.711 41.335 42.059 -0.023 0.000 0.894 62 L HN -0.011 8.119 8.230 -0.020 0.088 0.432 63 S N -1.173 114.513 115.700 -0.024 0.000 2.423 63 S HA -0.267 4.191 4.470 -0.020 0.000 0.231 63 S C 2.306 176.893 174.600 -0.021 0.000 1.014 63 S CA 3.598 61.785 58.200 -0.022 0.000 0.965 63 S CB -0.684 62.503 63.200 -0.022 0.000 0.785 63 S HN -0.074 8.222 8.310 -0.023 0.000 0.495 64 D N 1.887 122.275 120.400 -0.021 0.000 2.123 64 D HA -0.146 4.489 4.640 -0.009 0.000 0.200 64 D C 1.507 177.801 176.300 -0.011 0.000 0.976 64 D CA 3.000 56.993 54.000 -0.011 0.000 0.831 64 D CB 0.018 40.817 40.800 -0.001 0.000 0.974 64 D HN -0.039 8.228 8.370 -0.024 0.088 0.469 65 A N -0.101 122.705 122.820 -0.022 0.000 1.858 65 A HA -0.388 3.918 4.320 -0.024 0.000 0.216 65 A C 1.598 179.168 177.584 -0.024 0.000 1.190 65 A CA 3.409 55.429 52.037 -0.029 0.000 0.617 65 A CB -0.689 18.281 19.000 -0.049 0.000 0.827 65 A HN -0.415 7.718 8.150 -0.028 0.000 0.443 66 E N -1.588 118.597 120.200 -0.024 0.000 2.160 66 E HA -0.401 3.937 4.350 -0.020 0.000 0.195 66 E C 2.018 178.610 176.600 -0.013 0.000 0.991 66 E CA 3.032 59.420 56.400 -0.019 0.000 0.810 66 E CB -0.035 29.653 29.700 -0.019 0.000 0.742 66 E HN -0.354 7.989 8.360 -0.028 0.000 0.466 67 E N -0.253 119.941 120.200 -0.011 0.000 2.038 67 E HA -0.330 4.016 4.350 -0.006 0.000 0.195 67 E C 2.022 178.620 176.600 -0.004 0.000 1.000 67 E CA 2.913 59.309 56.400 -0.006 0.000 0.803 67 E CB -0.443 29.255 29.700 -0.004 0.000 0.750 67 E HN -0.193 7.954 8.360 -0.013 0.205 0.448 68 A N -1.766 121.052 122.820 -0.004 0.000 1.902 68 A HA -0.252 4.068 4.320 0.001 0.000 0.217 68 A C 2.722 180.303 177.584 -0.005 0.000 1.181 68 A CA 2.928 54.964 52.037 -0.003 0.000 0.623 68 A CB -0.494 18.504 19.000 -0.003 0.000 0.818 68 A HN -0.627 7.425 8.150 -0.006 0.094 0.443 69 I N -1.208 119.357 120.570 -0.008 0.000 2.179 69 I HA -0.538 3.627 4.170 -0.008 0.000 0.242 69 I C 1.563 177.676 176.117 -0.006 0.000 1.088 69 I CA 3.733 65.028 61.300 -0.008 0.000 1.357 69 I CB 0.057 38.050 38.000 -0.012 0.000 1.051 69 I HN -0.195 8.001 8.210 -0.011 0.008 0.409 70 K N -4.731 115.666 120.400 -0.006 0.000 2.486 70 K HA -0.114 4.204 4.320 -0.004 0.000 0.194 70 K C 0.491 177.089 176.600 -0.003 0.000 1.033 70 K CA 1.605 57.890 56.287 -0.004 0.000 1.004 70 K CB -0.454 32.043 32.500 -0.005 0.000 0.798 70 K HN 0.028 8.273 8.250 -0.007 0.000 0.495 71 K N -1.233 119.166 120.400 -0.002 0.000 2.500 71 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 71 K C 0.307 176.907 176.600 -0.000 0.000 1.034 71 K CA 0.040 56.327 56.287 -0.000 0.000 1.179 71 K CB -0.331 32.170 32.500 0.001 0.000 0.884 71 K HN -0.609 7.456 8.250 -0.003 0.184 0.493 72 I N -2.830 117.739 120.570 -0.001 0.000 3.883 72 I HA -0.045 4.124 4.170 -0.000 0.000 0.326 72 I C -0.610 175.507 176.117 -0.000 0.000 1.283 72 I CA -0.467 60.833 61.300 -0.001 0.000 1.161 72 I CB 0.609 38.608 38.000 -0.001 0.000 1.012 72 I HN -0.831 7.281 8.210 -0.002 0.097 0.421 73 E N -0.712 119.488 120.200 -0.000 0.000 2.210 73 E HA -0.432 3.918 4.350 -0.000 0.000 0.201 73 E C -0.996 175.604 176.600 0.000 0.000 1.339 73 E CA 0.766 57.166 56.400 0.000 0.000 0.699 73 E CB -1.059 28.641 29.700 0.000 0.000 1.126 73 E HN 0.160 8.447 8.360 -0.000 0.072 0.355 74 G N -3.173 105.627 108.800 -0.000 0.000 4.073 74 G HA2 -0.081 3.880 3.960 0.000 0.000 0.183 74 G HA3 -0.081 3.880 3.960 0.000 0.000 0.183 74 G C -0.461 174.439 174.900 -0.000 0.000 0.873 74 G CA -0.224 44.876 45.100 0.000 0.000 0.937 74 G HN 0.183 8.472 8.290 -0.000 0.000 0.344 75 V N 4.241 124.154 119.914 -0.001 0.000 2.359 75 V HA -0.342 3.908 4.120 -0.001 -0.130 0.216 75 V C -0.125 175.968 176.094 -0.001 0.000 1.543 75 V CA 0.319 62.618 62.300 -0.001 0.000 1.541 75 V CB -1.985 29.837 31.823 -0.002 0.000 1.462 75 V HN -0.166 8.024 8.190 -0.001 0.000 0.490 76 N N 4.512 123.211 118.700 -0.001 0.000 2.037 76 N HA -0.303 4.437 4.740 -0.001 0.000 0.196 76 N C -0.262 175.247 175.510 -0.001 0.000 1.034 76 N CA 2.232 55.282 53.050 -0.001 0.000 0.861 76 N CB 0.576 39.063 38.487 -0.000 0.000 1.039 76 N HN -0.084 8.262 8.380 -0.000 0.034 0.427 77 N N -3.698 115.001 118.700 -0.001 0.000 2.509 77 N HA 0.156 4.895 4.740 -0.002 0.000 0.280 77 N C -2.433 173.076 175.510 -0.002 0.000 1.306 77 N CA -1.085 51.965 53.050 -0.001 0.000 0.782 77 N CB 3.137 41.623 38.487 -0.000 0.000 1.493 77 N HN -0.709 7.671 8.380 -0.001 0.000 0.498 78 V N 1.165 121.077 119.914 -0.003 0.000 2.498 78 V HA 0.274 4.541 4.120 -0.005 -0.150 0.283 78 V C -0.605 175.486 176.094 -0.005 0.000 1.015 78 V CA -0.518 61.779 62.300 -0.005 0.000 0.867 78 V CB 1.263 33.083 31.823 -0.006 0.000 1.025 78 V HN 0.323 8.512 8.190 -0.002 0.000 0.441 79 E N 8.814 129.011 120.200 -0.004 0.000 2.674 79 E HA 0.241 4.590 4.350 -0.002 0.000 0.240 79 E C -1.795 174.802 176.600 -0.006 0.000 1.213 79 E CA -1.586 54.813 56.400 -0.003 0.000 1.357 79 E CB -0.431 29.270 29.700 0.000 0.000 1.467 79 E HN 0.886 9.134 8.360 -0.004 0.109 0.448 80 V N 2.397 122.304 119.914 -0.011 0.000 2.364 80 V HA -0.110 3.997 4.120 -0.021 0.000 0.252 80 V C 0.707 176.790 176.094 -0.020 0.000 1.075 80 V CA -0.202 62.086 62.300 -0.020 0.000 1.033 80 V CB -1.062 30.745 31.823 -0.027 0.000 1.116 80 V HN -0.358 7.778 8.190 -0.010 0.049 0.488 81 E N 8.802 128.991 120.200 -0.017 0.000 2.371 81 E HA 0.008 4.354 4.350 -0.007 0.000 0.257 81 E C -1.488 175.085 176.600 -0.046 0.000 1.134 81 E CA -0.043 56.349 56.400 -0.015 0.000 0.919 81 E CB 1.590 31.291 29.700 0.001 0.000 1.025 81 E HN -0.174 8.178 8.360 -0.013 0.000 0.438 82 L N 2.511 123.704 121.223 -0.050 0.000 2.462 82 L HA 0.491 4.880 4.340 -0.210 -0.175 0.255 82 L C -0.758 176.052 176.870 -0.100 0.000 1.076 82 L CA -0.708 54.049 54.840 -0.138 0.000 0.920 82 L CB 1.040 43.027 42.059 -0.119 0.000 1.214 82 L HN 0.224 8.445 8.230 -0.014 0.000 0.472 83 T N 8.814 123.317 114.554 -0.085 0.000 2.992 83 T HA 0.130 4.518 4.350 0.065 0.000 0.299 83 T C -0.488 174.230 174.700 0.031 0.000 1.027 83 T CA 0.845 62.959 62.100 0.024 0.000 1.001 83 T CB -0.572 68.344 68.868 0.081 0.000 1.005 83 T HN 0.419 8.604 8.240 -0.092 0.000 0.599 84 F N 6.434 126.427 119.950 0.071 0.000 2.776 84 F HA 0.318 4.891 4.527 0.076 0.000 0.300 84 F C 0.399 176.247 175.800 0.080 0.000 1.116 84 F CA -0.650 57.391 58.000 0.068 0.000 1.375 84 F CB 0.849 39.873 39.000 0.039 0.000 1.109 84 F HN 0.141 8.590 8.300 0.249 0.000 0.585 85 D N -0.052 120.503 120.400 0.258 0.000 2.087 85 D HA -0.091 4.639 4.640 0.149 0.000 0.192 85 D C -1.210 175.190 176.300 0.167 0.000 0.993 85 D CA 2.098 56.200 54.000 0.169 0.000 0.828 85 D CB -1.037 39.830 40.800 0.112 0.000 0.968 85 D HN -0.219 8.228 8.370 0.219 0.055 0.448 86 P HA 0.323 4.808 4.420 0.109 0.000 0.279 86 P C -2.572 174.862 177.300 0.223 0.000 1.252 86 P CA -1.736 61.461 63.100 0.162 0.000 0.811 86 P CB -0.204 31.574 31.700 0.129 0.000 1.035 87 P HA 0.158 4.708 4.420 0.217 0.000 0.279 87 P C 0.231 177.668 177.300 0.228 0.000 1.318 87 P CA -0.826 62.385 63.100 0.184 0.000 0.819 87 P CB 0.229 31.989 31.700 0.100 0.000 0.927 88 W N 8.770 130.150 121.300 0.133 0.000 2.104 88 W HA -0.373 4.394 4.660 0.179 0.000 0.318 88 W C -0.570 176.007 176.519 0.097 0.000 1.192 88 W CA 2.291 59.697 57.345 0.103 0.000 1.077 88 W CB -0.414 29.046 29.460 -0.000 0.000 1.131 88 W HN 0.118 8.565 8.180 0.445 0.000 0.483 89 T N -2.523 111.311 114.554 -1.200 0.000 3.814 89 T HA -0.061 3.960 4.350 -0.548 0.000 0.398 89 T C -2.036 171.676 174.700 -1.646 0.000 0.937 89 T CA -0.623 60.877 62.100 -0.999 0.000 1.017 89 T CB -0.051 68.481 68.868 -0.560 0.000 1.297 89 T HN -0.484 6.831 8.240 -1.542 0.000 0.431 90 P HA -0.140 3.744 4.420 -0.894 0.000 0.225 90 P C 0.381 177.429 177.300 -0.419 0.000 1.148 90 P CA 1.680 64.376 63.100 -0.673 0.000 0.779 90 P CB 0.232 31.835 31.700 -0.161 0.000 0.780 91 E N -4.133 115.840 120.200 -0.378 0.000 2.489 91 E HA -0.066 4.198 4.350 -0.144 0.000 0.193 91 E C 1.383 177.869 176.600 -0.189 0.000 1.057 91 E CA 0.677 56.951 56.400 -0.211 0.000 0.866 91 E CB -1.362 28.248 29.700 -0.150 0.000 0.916 91 E HN 0.239 8.292 8.360 -0.436 0.046 0.500 92 R N -1.242 119.088 120.500 -0.283 0.000 2.120 92 R HA -0.251 4.028 4.340 -0.102 0.000 0.234 92 R C 0.649 176.950 176.300 0.001 0.000 1.123 92 R CA 1.284 57.309 56.100 -0.124 0.000 0.975 92 R CB -0.265 29.976 30.300 -0.099 0.000 0.866 92 R HN -0.376 7.498 8.270 -0.541 0.070 0.446 93 M N -0.899 118.716 119.600 0.025 0.000 2.184 93 M HA -0.073 4.651 4.480 0.056 -0.209 0.296 93 M C -0.270 176.031 176.300 0.002 0.000 1.165 93 M CA 0.701 56.020 55.300 0.031 0.000 1.175 93 M CB 0.611 33.210 32.600 -0.001 0.000 1.392 93 M HN -0.840 7.406 8.290 -0.015 0.035 0.457 94 S N 0.225 115.931 115.700 0.009 0.000 2.558 94 S HA -0.072 4.404 4.470 0.009 0.000 0.291 94 S C 0.164 174.771 174.600 0.012 0.000 1.306 94 S CA -0.440 57.767 58.200 0.013 0.000 1.056 94 S CB 0.017 63.231 63.200 0.023 0.000 0.836 94 S HN 0.097 8.414 8.310 0.012 0.000 0.504 95 P HA -0.146 4.277 4.420 0.004 0.000 0.220 95 P C 1.048 178.366 177.300 0.030 0.000 1.148 95 P CA 2.153 65.260 63.100 0.012 0.000 0.803 95 P CB 0.139 31.842 31.700 0.006 0.000 0.782 96 E N -2.310 117.912 120.200 0.037 0.000 2.209 96 E HA -0.204 4.173 4.350 0.045 0.000 0.196 96 E C 2.380 179.033 176.600 0.087 0.000 0.993 96 E CA 3.056 59.487 56.400 0.051 0.000 0.819 96 E CB -0.603 29.125 29.700 0.046 0.000 0.745 96 E HN 0.625 8.979 8.360 0.030 0.025 0.477 97 L N -3.437 117.844 121.223 0.097 0.000 2.477 97 L HA -0.004 4.494 4.340 0.263 0.000 0.220 97 L C 1.705 178.682 176.870 0.177 0.000 1.106 97 L CA 0.873 55.820 54.840 0.179 0.000 0.851 97 L CB -0.154 41.973 42.059 0.113 0.000 0.994 97 L HN -0.067 8.024 8.230 0.062 0.176 0.462 98 R N 0.125 120.676 120.500 0.086 0.000 2.092 98 R HA -0.364 4.026 4.340 0.083 0.000 0.231 98 R C 2.224 178.585 176.300 0.102 0.000 1.119 98 R CA 4.168 60.314 56.100 0.076 0.000 0.970 98 R CB -0.238 30.078 30.300 0.026 0.000 0.864 98 R HN -0.290 7.852 8.270 0.060 0.165 0.440 99 E N -1.791 118.461 120.200 0.086 0.000 2.031 99 E HA -0.304 4.081 4.350 0.059 0.000 0.193 99 E C 1.525 178.182 176.600 0.095 0.000 0.994 99 E CA 2.656 59.100 56.400 0.073 0.000 0.800 99 E CB -0.339 29.393 29.700 0.053 0.000 0.752 99 E HN -0.563 7.840 8.360 0.072 0.000 0.447 100 K N -1.613 118.868 120.400 0.135 0.000 1.973 100 K HA -0.228 4.122 4.320 0.050 0.000 0.212 100 K C 2.066 178.733 176.600 0.111 0.000 1.047 100 K CA 2.440 58.797 56.287 0.118 0.000 0.937 100 K CB 0.210 32.806 32.500 0.159 0.000 0.721 100 K HN -0.544 7.682 8.250 0.144 0.110 0.440 101 F N -2.884 117.082 119.950 0.026 0.000 2.186 101 F HA -0.186 4.358 4.527 0.027 0.000 0.299 101 F C 0.422 176.238 175.800 0.027 0.000 1.090 101 F CA 1.652 59.671 58.000 0.031 0.000 1.307 101 F CB 0.550 39.578 39.000 0.045 0.000 1.019 101 F HN -0.151 8.410 8.300 0.618 0.110 0.489 102 G N -0.779 108.142 108.800 0.202 0.000 2.894 102 G HA2 -0.354 3.663 3.960 0.096 0.000 0.263 102 G HA3 -0.354 3.692 3.960 0.090 -0.032 0.263 102 G C -1.679 173.294 174.900 0.122 0.000 1.013 102 G CA -0.282 44.891 45.100 0.120 0.000 1.226 102 G HN -0.613 7.811 8.290 0.223 0.000 0.563 103 V N 0.000 119.970 119.914 0.094 0.000 2.409 103 V HA 0.000 4.158 4.120 0.063 0.000 0.244 103 V CA 0.000 62.335 62.300 0.058 0.000 1.235 103 V CB 0.000 31.844 31.823 0.034 0.000 1.184 103 V HN 0.000 8.242 8.190 0.086 0.000 0.556