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 1zwt_12_A DATA FIRST_RESID 1 DATA SEQUENCE MEQSASDSNK SQNAISEVMS ATSAINGLYI GQTSYSGLDS TILLNTSAIP DATA SEQUENCE DNYKDTTNKK ITNPFGGELN VGPANNNTAF GYYLTLTRLD KAAcVSLATL DATA SEQUENCE NLGTSAKGYG VNISGENNIT SFGNSADQAA KSTAITPAEA ATAcKNTDST DATA SEQUENCE NKVTYFMK 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 1.354 121.553 120.200 -0.003 0.000 2.343 2 E HA 0.255 4.602 4.350 -0.005 0.000 0.286 2 E C 0.228 176.824 176.600 -0.006 0.000 0.915 2 E CA 0.225 56.622 56.400 -0.004 0.000 0.784 2 E CB 1.391 31.088 29.700 -0.004 0.000 1.251 2 E HN 0.312 8.671 8.360 -0.003 0.000 0.407 3 Q N 0.720 120.515 119.800 -0.008 0.000 2.061 3 Q HA -0.446 3.886 4.340 -0.012 0.000 0.228 3 Q C -0.794 175.199 176.000 -0.011 0.000 2.768 3 Q CA 2.098 57.895 55.803 -0.011 0.000 0.546 3 Q CB -0.891 27.840 28.738 -0.011 0.000 1.082 3 Q HN 0.564 8.830 8.270 -0.008 0.000 0.476 4 S N -1.515 114.180 115.700 -0.009 0.000 2.568 4 S HA 0.264 4.729 4.470 -0.008 0.000 0.293 4 S C -1.224 173.374 174.600 -0.004 0.000 1.089 4 S CA -1.237 56.959 58.200 -0.008 0.000 0.945 4 S CB 2.432 65.626 63.200 -0.010 0.000 1.077 4 S HN -0.288 8.017 8.310 -0.008 0.000 0.485 5 A N 2.735 125.554 122.820 -0.001 0.000 1.993 5 A HA 0.133 4.453 4.320 0.001 0.000 0.202 5 A C 1.063 178.649 177.584 0.004 0.000 1.461 5 A CA 0.933 52.970 52.037 0.001 0.000 0.824 5 A CB 0.428 19.429 19.000 0.002 0.000 1.024 5 A HN 0.394 8.543 8.150 -0.002 0.000 0.507 6 S N -1.036 114.667 115.700 0.005 0.000 2.650 6 S HA -0.124 4.351 4.470 0.009 0.000 0.219 6 S C -0.200 174.406 174.600 0.010 0.000 0.960 6 S CA 0.565 58.770 58.200 0.009 0.000 0.925 6 S CB -0.120 63.087 63.200 0.011 0.000 0.775 6 S HN 0.158 8.470 8.310 0.004 0.000 0.525 7 D N -0.908 119.496 120.400 0.006 0.000 2.219 7 D HA -0.152 4.628 4.640 0.008 -0.135 0.205 7 D C 1.345 177.651 176.300 0.010 0.000 0.970 7 D CA 2.279 56.283 54.000 0.007 0.000 0.851 7 D CB -0.441 40.360 40.800 0.001 0.000 0.943 7 D HN 0.146 8.406 8.370 0.004 0.112 0.488 8 S N -2.492 113.214 115.700 0.009 0.000 2.502 8 S HA 0.093 4.570 4.470 0.011 0.000 0.215 8 S C 0.509 175.116 174.600 0.012 0.000 1.009 8 S CA 1.773 59.980 58.200 0.010 0.000 0.908 8 S CB 0.746 63.950 63.200 0.008 0.000 0.801 8 S HN -0.691 7.596 8.310 0.008 0.028 0.505 9 N N 2.672 121.379 118.700 0.013 0.000 2.245 9 N HA -0.137 4.612 4.740 0.013 0.000 0.185 9 N C 1.150 176.671 175.510 0.018 0.000 1.036 9 N CA 2.691 55.749 53.050 0.014 0.000 0.857 9 N CB 0.392 38.886 38.487 0.012 0.000 1.015 9 N HN -0.160 8.107 8.380 0.011 0.119 0.436 10 K N 0.885 121.296 120.400 0.020 0.000 2.288 10 K HA -0.205 4.130 4.320 0.025 0.000 0.201 10 K C 1.828 178.446 176.600 0.030 0.000 1.048 10 K CA 2.554 58.856 56.287 0.025 0.000 0.956 10 K CB 0.169 32.684 32.500 0.026 0.000 0.746 10 K HN 0.063 8.207 8.250 0.017 0.117 0.461 11 S N 0.203 115.920 115.700 0.027 0.000 2.351 11 S HA -0.506 3.986 4.470 0.036 0.000 0.220 11 S C 1.836 176.456 174.600 0.033 0.000 1.035 11 S CA 3.964 62.183 58.200 0.031 0.000 1.031 11 S CB -0.710 62.505 63.200 0.025 0.000 0.928 11 S HN -0.514 7.774 8.310 0.023 0.036 0.433 12 Q N 1.603 121.420 119.800 0.028 0.000 2.152 12 Q HA -0.327 4.029 4.340 0.028 0.000 0.206 12 Q C 2.808 178.827 176.000 0.031 0.000 0.985 12 Q CA 3.010 58.830 55.803 0.027 0.000 0.863 12 Q CB -0.508 28.242 28.738 0.021 0.000 0.904 12 Q HN 0.231 8.515 8.270 0.024 0.000 0.422 13 N N -0.654 118.064 118.700 0.031 0.000 2.092 13 N HA -0.265 4.493 4.740 0.031 0.000 0.189 13 N C 1.775 177.312 175.510 0.044 0.000 1.040 13 N CA 3.090 56.161 53.050 0.034 0.000 0.845 13 N CB 0.128 38.634 38.487 0.031 0.000 1.017 13 N HN -0.805 7.492 8.380 0.029 0.100 0.426 14 A N 0.765 123.616 122.820 0.051 0.000 1.933 14 A HA -0.221 4.143 4.320 0.072 0.000 0.218 14 A C 2.225 179.855 177.584 0.077 0.000 1.175 14 A CA 3.049 55.127 52.037 0.068 0.000 0.628 14 A CB -0.445 18.597 19.000 0.070 0.000 0.814 14 A HN 0.455 8.523 8.150 0.045 0.109 0.444 15 I N -1.676 118.934 120.570 0.066 0.000 2.226 15 I HA -0.481 3.739 4.170 0.083 0.000 0.245 15 I C 1.686 177.841 176.117 0.064 0.000 1.100 15 I CA 2.772 64.113 61.300 0.068 0.000 1.374 15 I CB -0.496 37.537 38.000 0.055 0.000 1.057 15 I HN 0.419 8.662 8.210 0.056 0.000 0.413 16 S N 0.057 115.788 115.700 0.050 0.000 2.382 16 S HA -0.443 4.049 4.470 0.038 0.000 0.228 16 S C 2.027 176.652 174.600 0.042 0.000 1.027 16 S CA 3.465 61.690 58.200 0.040 0.000 0.991 16 S CB -0.516 62.703 63.200 0.031 0.000 0.823 16 S HN -0.630 7.708 8.310 0.047 0.000 0.469 17 E N 1.002 121.234 120.200 0.054 0.000 2.023 17 E HA -0.314 4.057 4.350 0.035 0.000 0.196 17 E C 2.613 179.253 176.600 0.066 0.000 1.003 17 E CA 2.920 59.355 56.400 0.059 0.000 0.809 17 E CB -0.176 29.577 29.700 0.089 0.000 0.755 17 E HN -0.638 7.666 8.360 0.059 0.091 0.449 18 V N -0.108 119.875 119.914 0.115 0.000 2.548 18 V HA -0.369 3.866 4.120 0.191 0.000 0.249 18 V C 1.835 177.997 176.094 0.113 0.000 1.055 18 V CA 4.100 66.497 62.300 0.162 0.000 1.065 18 V CB -0.379 31.571 31.823 0.211 0.000 0.681 18 V HN -0.454 7.806 8.190 0.116 0.000 0.462 19 M N 0.836 120.485 119.600 0.083 0.000 2.108 19 M HA -0.466 4.067 4.480 0.088 0.000 0.261 19 M C 1.818 178.139 176.300 0.034 0.000 1.066 19 M CA 4.330 59.670 55.300 0.066 0.000 1.107 19 M CB -0.207 32.424 32.600 0.052 0.000 1.356 19 M HN 0.440 8.674 8.290 0.080 0.104 0.406 20 S N -1.111 114.594 115.700 0.008 0.000 2.387 20 S HA -0.240 4.221 4.470 -0.014 0.000 0.226 20 S C 1.956 176.512 174.600 -0.073 0.000 1.026 20 S CA 3.218 61.403 58.200 -0.026 0.000 0.972 20 S CB 0.105 63.286 63.200 -0.032 0.000 0.814 20 S HN -0.565 7.753 8.310 0.015 0.000 0.477 21 A N 1.631 124.384 122.820 -0.112 0.000 1.873 21 A HA -0.206 3.925 4.320 -0.316 0.000 0.215 21 A C 1.771 179.233 177.584 -0.203 0.000 1.186 21 A CA 3.380 55.258 52.037 -0.265 0.000 0.616 21 A CB -0.825 17.888 19.000 -0.478 0.000 0.823 21 A HN -0.435 7.594 8.150 -0.067 0.081 0.442 22 T N -0.651 113.879 114.554 -0.040 0.000 2.833 22 T HA -0.376 3.868 4.350 -0.178 0.000 0.269 22 T C 2.077 176.771 174.700 -0.011 0.000 1.054 22 T CA 3.974 66.080 62.100 0.009 0.000 1.135 22 T CB -0.443 68.570 68.868 0.242 0.000 0.869 22 T HN 0.479 8.629 8.240 0.033 0.110 0.466 23 S N 1.803 117.501 115.700 -0.004 0.000 2.371 23 S HA -0.317 4.173 4.470 0.034 0.000 0.224 23 S C 1.500 176.090 174.600 -0.017 0.000 1.029 23 S CA 3.386 61.590 58.200 0.006 0.000 0.978 23 S CB -0.397 62.806 63.200 0.005 0.000 0.833 23 S HN -0.683 7.525 8.310 -0.004 0.100 0.466 24 A N 2.124 124.905 122.820 -0.065 0.000 1.858 24 A HA -0.228 4.065 4.320 -0.045 0.000 0.216 24 A C 2.064 179.613 177.584 -0.059 0.000 1.190 24 A CA 2.971 54.963 52.037 -0.074 0.000 0.617 24 A CB -0.684 18.241 19.000 -0.125 0.000 0.827 24 A HN -0.160 7.855 8.150 -0.087 0.083 0.443 25 I N -2.376 118.116 120.570 -0.131 0.000 2.361 25 I HA -0.518 3.636 4.170 -0.027 0.000 0.251 25 I C 1.108 177.297 176.117 0.120 0.000 1.133 25 I CA 2.904 64.138 61.300 -0.110 0.000 1.413 25 I CB 0.013 37.741 38.000 -0.453 0.000 1.073 25 I HN 0.187 8.274 8.210 -0.204 0.000 0.424 26 N N -0.384 118.382 118.700 0.110 0.000 2.244 26 N HA -0.265 4.742 4.740 0.444 0.000 0.183 26 N C 2.008 177.635 175.510 0.194 0.000 1.016 26 N CA 3.037 56.233 53.050 0.244 0.000 0.866 26 N CB 0.255 38.840 38.487 0.164 0.000 0.980 26 N HN -0.471 7.899 8.380 0.006 0.014 0.430 27 G N -2.231 106.637 108.800 0.114 0.000 2.744 27 G HA2 -0.091 3.910 3.960 0.068 0.000 0.211 27 G HA3 -0.091 3.893 3.960 0.040 0.000 0.211 27 G C 0.440 175.385 174.900 0.075 0.000 1.143 27 G CA 0.829 45.974 45.100 0.074 0.000 0.788 27 G HN -0.264 7.963 8.290 0.076 0.108 0.534 28 L N -1.537 119.768 121.223 0.137 0.000 2.270 28 L HA -0.087 4.231 4.340 -0.037 0.000 0.210 28 L C 0.299 177.132 176.870 -0.061 0.000 1.104 28 L CA 1.884 56.747 54.840 0.037 0.000 0.804 28 L CB 0.213 42.306 42.059 0.057 0.000 0.937 28 L HN -0.404 7.751 8.230 0.206 0.198 0.450 29 Y N -4.337 116.007 120.300 0.074 0.000 2.569 29 Y HA 0.025 4.601 4.550 0.044 0.000 0.278 29 Y C 0.159 176.058 175.900 -0.002 0.000 1.130 29 Y CA 0.539 58.671 58.100 0.053 0.000 1.280 29 Y CB 1.841 40.360 38.460 0.098 0.000 1.379 29 Y HN -0.926 7.510 8.280 0.483 0.134 0.508 30 I N -1.463 119.206 120.570 0.165 0.000 7.863 30 I HA -0.419 3.812 4.170 0.045 -0.034 0.126 30 I C 0.220 176.350 176.117 0.022 0.000 1.842 30 I CA 0.807 62.144 61.300 0.060 0.000 2.048 30 I CB -1.442 36.584 38.000 0.043 0.000 3.719 30 I HN 0.070 8.417 8.210 0.229 0.000 0.172 31 G N 1.984 110.770 108.800 -0.024 0.000 2.184 31 G HA2 -0.365 3.571 3.960 -0.039 0.000 0.206 31 G HA3 -0.365 3.587 3.960 -0.013 0.000 0.206 31 G C -0.258 174.603 174.900 -0.064 0.000 0.995 31 G CA -0.373 44.706 45.100 -0.035 0.000 0.651 31 G HN 0.392 8.651 8.290 -0.052 0.000 0.511 32 Q N 0.482 120.206 119.800 -0.126 0.000 2.313 32 Q HA 0.067 4.361 4.340 -0.077 0.000 0.266 32 Q C 1.028 176.892 176.000 -0.228 0.000 0.989 32 Q CA -0.081 55.612 55.803 -0.184 0.000 0.890 32 Q CB 0.025 28.568 28.738 -0.325 0.000 1.200 32 Q HN -0.084 8.052 8.270 -0.134 0.054 0.396 33 T N 4.712 119.193 114.554 -0.121 0.000 2.737 33 T HA -0.282 4.025 4.350 -0.072 0.000 0.269 33 T C 0.288 174.931 174.700 -0.094 0.000 1.040 33 T CA 3.184 65.235 62.100 -0.080 0.000 1.142 33 T CB 0.368 69.220 68.868 -0.027 0.000 0.861 33 T HN 0.422 8.617 8.240 -0.075 0.000 0.456 34 S N -3.860 111.771 115.700 -0.116 0.000 2.690 34 S HA 0.056 4.465 4.470 -0.101 0.000 0.227 34 S C -1.890 172.761 174.600 0.086 0.000 0.750 34 S CA 0.026 58.211 58.200 -0.025 0.000 1.015 34 S CB -0.222 63.050 63.200 0.119 0.000 1.556 34 S HN -0.309 7.935 8.310 -0.110 0.000 0.487 35 Y N -4.180 116.077 120.300 -0.072 0.000 4.272 35 Y HA -0.501 3.900 4.550 -0.248 0.000 0.232 35 Y C -1.054 174.824 175.900 -0.036 0.000 1.149 35 Y CA 0.535 58.516 58.100 -0.198 0.000 1.961 35 Y CB -2.573 35.646 38.460 -0.401 0.000 1.611 35 Y HN -0.267 7.713 8.280 -0.500 0.000 0.682 36 S N -0.543 115.217 115.700 0.100 0.000 2.544 36 S HA -0.167 4.381 4.470 0.130 0.000 0.290 36 S C 0.656 175.327 174.600 0.118 0.000 1.276 36 S CA 2.567 60.833 58.200 0.109 0.000 1.075 36 S CB 0.252 63.499 63.200 0.077 0.000 0.849 36 S HN -0.570 7.775 8.310 0.040 -0.011 0.494 37 G N 3.217 112.089 108.800 0.119 0.000 3.180 37 G HA2 -0.161 3.856 3.960 0.095 0.000 0.197 37 G HA3 -0.161 3.876 3.960 0.129 0.000 0.197 37 G C 0.522 175.491 174.900 0.115 0.000 1.149 37 G CA -0.132 45.037 45.100 0.115 0.000 0.847 37 G HN -0.014 8.348 8.290 0.119 0.000 0.469 38 L N 1.724 123.027 121.223 0.132 0.000 2.046 38 L HA -0.352 4.048 4.340 0.100 0.000 0.208 38 L C 0.867 177.787 176.870 0.085 0.000 1.077 38 L CA 2.905 57.806 54.840 0.101 0.000 0.747 38 L CB -0.336 41.767 42.059 0.073 0.000 0.896 38 L HN -0.612 7.710 8.230 0.155 0.000 0.432 39 D N -2.015 118.453 120.400 0.113 0.000 2.117 39 D HA -0.390 4.353 4.640 0.172 0.000 0.197 39 D C 1.805 178.180 176.300 0.126 0.000 0.987 39 D CA 3.608 57.700 54.000 0.154 0.000 0.829 39 D CB -0.405 40.517 40.800 0.203 0.000 0.961 39 D HN 0.114 8.545 8.370 0.124 0.013 0.460 40 S N -1.399 114.363 115.700 0.103 0.000 2.383 40 S HA -0.322 4.197 4.470 0.082 0.000 0.229 40 S C 1.834 176.473 174.600 0.065 0.000 1.030 40 S CA 3.455 61.703 58.200 0.080 0.000 1.002 40 S CB -0.447 62.795 63.200 0.071 0.000 0.829 40 S HN 0.132 8.505 8.310 0.106 0.000 0.467 41 T N 3.673 118.264 114.554 0.063 0.000 2.674 41 T HA -0.317 4.057 4.350 0.039 0.000 0.265 41 T C 2.152 176.877 174.700 0.040 0.000 1.039 41 T CA 4.432 66.560 62.100 0.047 0.000 1.150 41 T CB -0.157 68.738 68.868 0.045 0.000 0.864 41 T HN -0.731 7.545 8.240 0.072 0.007 0.427 42 I N 0.480 121.081 120.570 0.052 0.000 2.315 42 I HA -0.332 3.851 4.170 0.021 0.000 0.248 42 I C 1.785 177.920 176.117 0.030 0.000 1.117 42 I CA 1.111 62.437 61.300 0.043 0.000 1.404 42 I CB -1.594 36.453 38.000 0.079 0.000 1.071 42 I HN -0.540 7.709 8.210 0.066 0.000 0.419 43 L N 0.698 121.956 121.223 0.060 0.000 1.970 43 L HA -0.309 4.051 4.340 0.033 0.000 0.212 43 L C 1.955 178.835 176.870 0.017 0.000 1.071 43 L CA 3.884 58.752 54.840 0.047 0.000 0.751 43 L CB -0.069 42.038 42.059 0.080 0.000 0.889 43 L HN 0.388 8.544 8.230 0.084 0.125 0.432 44 L N -6.015 115.222 121.223 0.024 0.000 2.478 44 L HA -0.196 4.150 4.340 0.011 0.000 0.223 44 L C 1.893 178.765 176.870 0.003 0.000 1.140 44 L CA 2.171 57.020 54.840 0.014 0.000 0.842 44 L CB -1.029 41.042 42.059 0.020 0.000 0.953 44 L HN -0.529 7.722 8.230 0.035 0.000 0.452 45 N N 0.235 118.936 118.700 0.001 0.000 2.084 45 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 45 N C 0.666 176.165 175.510 -0.019 0.000 1.030 45 N CA 2.527 55.574 53.050 -0.006 0.000 0.849 45 N CB 0.681 39.165 38.487 -0.006 0.000 1.012 45 N HN -0.461 7.757 8.380 0.008 0.167 0.423 46 T N 2.323 116.856 114.554 -0.035 0.000 2.977 46 T HA 0.228 4.557 4.350 -0.035 0.000 0.346 46 T C -1.367 173.301 174.700 -0.052 0.000 1.140 46 T CA -0.669 61.403 62.100 -0.048 0.000 1.040 46 T CB 0.087 68.912 68.868 -0.072 0.000 1.046 46 T HN -0.684 7.533 8.240 -0.038 0.000 0.494 47 S N 4.410 120.090 115.700 -0.033 0.000 3.270 47 S HA -0.447 4.012 4.470 -0.019 0.000 0.293 47 S C 0.686 175.272 174.600 -0.023 0.000 1.278 47 S CA 1.585 59.768 58.200 -0.028 0.000 1.038 47 S CB -0.172 63.007 63.200 -0.035 0.000 1.218 47 S HN 0.862 9.158 8.310 -0.024 0.000 0.659 48 A N -2.207 120.601 122.820 -0.020 0.000 4.219 48 A HA -0.364 4.103 4.320 0.001 -0.147 0.252 48 A C -1.315 176.262 177.584 -0.011 0.000 0.737 48 A CA 2.148 54.181 52.037 -0.006 0.000 1.245 48 A CB -1.180 17.822 19.000 0.004 0.000 1.105 48 A HN -0.110 7.960 8.150 -0.023 0.067 0.713 49 I N -0.234 120.316 120.570 -0.034 0.000 2.405 49 I HA 0.203 4.359 4.170 -0.023 0.000 0.280 49 I C -2.772 173.249 176.117 -0.160 0.000 1.027 49 I CA -3.649 57.619 61.300 -0.052 0.000 1.161 49 I CB 0.935 38.926 38.000 -0.015 0.000 1.300 49 I HN -0.486 7.546 8.210 -0.036 0.157 0.463 50 P HA -0.049 4.180 4.420 -0.319 0.000 0.259 50 P C 0.104 177.068 177.300 -0.561 0.000 1.211 50 P CA -0.191 62.586 63.100 -0.540 0.000 0.810 50 P CB -0.082 31.058 31.700 -0.933 0.000 0.815 51 D N 4.692 124.932 120.400 -0.266 0.000 2.348 51 D HA -0.322 4.252 4.640 -0.111 0.000 0.216 51 D C 0.665 176.895 176.300 -0.116 0.000 0.970 51 D CA 2.494 56.407 54.000 -0.145 0.000 0.889 51 D CB -0.081 40.671 40.800 -0.081 0.000 0.912 51 D HN 0.239 8.486 8.370 -0.205 0.000 0.524 52 N N -1.509 117.088 118.700 -0.172 0.000 2.453 52 N HA -0.277 4.443 4.740 -0.034 0.000 0.183 52 N C 0.804 176.344 175.510 0.050 0.000 1.041 52 N CA 1.402 54.414 53.050 -0.064 0.000 0.900 52 N CB -0.537 37.915 38.487 -0.058 0.000 0.961 52 N HN 0.073 8.227 8.380 -0.264 0.068 0.443 53 Y N -4.747 115.526 120.300 -0.045 0.000 2.569 53 Y HA -0.263 4.217 4.550 -0.117 0.000 0.293 53 Y C -0.016 175.846 175.900 -0.063 0.000 1.144 53 Y CA 1.159 59.208 58.100 -0.085 0.000 1.321 53 Y CB -0.816 37.581 38.460 -0.105 0.000 0.982 53 Y HN -0.769 7.333 8.280 -0.200 0.058 0.558 54 K N -3.897 116.566 120.400 0.105 0.000 2.502 54 K HA 0.247 4.597 4.320 0.050 0.000 0.257 54 K C -2.400 174.218 176.600 0.030 0.000 0.938 54 K CA -1.700 54.620 56.287 0.055 0.000 0.819 54 K CB 3.239 35.769 32.500 0.049 0.000 1.333 54 K HN -0.718 7.492 8.250 0.077 0.087 0.434 55 D N 0.095 120.508 120.400 0.023 0.000 2.278 55 D HA 0.138 4.784 4.640 0.009 0.000 0.245 55 D C 0.059 176.367 176.300 0.013 0.000 1.052 55 D CA -0.929 53.079 54.000 0.013 0.000 0.834 55 D CB 2.180 42.987 40.800 0.011 0.000 1.194 55 D HN 0.131 8.516 8.370 0.026 0.000 0.481 56 T N -0.161 114.398 114.554 0.008 0.000 3.122 56 T HA 0.261 4.886 4.350 0.010 -0.269 0.250 56 T C 0.407 175.111 174.700 0.006 0.000 1.067 56 T CA -0.025 62.079 62.100 0.007 0.000 0.966 56 T CB 0.751 69.622 68.868 0.005 0.000 1.002 56 T HN 0.240 8.483 8.240 0.006 0.000 0.542 57 T N 3.426 117.984 114.554 0.006 0.000 2.837 57 T HA -0.090 4.263 4.350 0.005 0.000 0.248 57 T C 0.409 175.114 174.700 0.008 0.000 1.033 57 T CA 2.768 64.871 62.100 0.006 0.000 1.150 57 T CB 0.397 69.267 68.868 0.004 0.000 0.865 57 T HN 0.044 8.553 8.240 0.007 -0.265 0.425 58 N N -5.553 113.153 118.700 0.010 0.000 3.383 58 N HA -0.074 4.866 4.740 0.014 -0.192 0.149 58 N C -1.723 173.796 175.510 0.015 0.000 1.122 58 N CA 0.405 53.462 53.050 0.012 0.000 2.933 58 N CB 0.967 39.461 38.487 0.011 0.000 1.193 58 N HN 0.274 9.168 8.380 0.010 -0.508 0.838 59 K N -2.639 117.769 120.400 0.014 0.000 2.790 59 K HA 0.237 4.569 4.320 0.020 0.000 0.253 59 K C -2.709 173.897 176.600 0.010 0.000 1.082 59 K CA -0.561 55.734 56.287 0.014 0.000 1.067 59 K CB 0.774 33.280 32.500 0.010 0.000 1.284 59 K HN 0.271 9.040 8.250 0.012 -0.512 0.529 60 K N 6.534 126.943 120.400 0.014 0.000 2.565 60 K HA 0.549 5.001 4.320 -0.007 -0.136 0.249 60 K C -2.646 173.957 176.600 0.006 0.000 0.958 60 K CA -0.545 55.745 56.287 0.004 0.000 0.806 60 K CB 3.190 35.696 32.500 0.009 0.000 1.194 60 K HN -0.387 7.877 8.250 0.023 0.000 0.434 61 I N 1.610 122.165 120.570 -0.024 0.000 2.534 61 I HA 0.853 5.288 4.170 0.004 -0.262 0.288 61 I C -1.233 174.769 176.117 -0.193 0.000 1.077 61 I CA -2.172 59.106 61.300 -0.035 0.000 1.051 61 I CB 3.503 41.535 38.000 0.053 0.000 1.234 61 I HN 1.050 9.235 8.210 -0.041 0.000 0.425 62 T N 9.533 123.885 114.554 -0.338 0.000 2.729 62 T HA 0.622 4.944 4.350 -0.373 -0.196 0.296 62 T C -0.095 174.039 174.700 -0.943 0.000 0.928 62 T CA 1.345 63.132 62.100 -0.521 0.000 1.045 62 T CB 0.603 69.165 68.868 -0.510 0.000 0.902 62 T HN 0.071 8.154 8.240 -0.261 0.000 0.500 63 N N 5.019 123.272 118.700 -0.744 0.000 2.461 63 N HA -0.073 4.238 4.740 -0.715 0.000 0.291 63 N C -3.123 171.920 175.510 -0.779 0.000 1.611 63 N CA 1.609 54.191 53.050 -0.781 0.000 3.184 63 N CB -0.487 37.423 38.487 -0.962 0.000 1.588 63 N HN 0.613 8.649 8.380 -0.573 0.000 1.137 64 P HA 0.088 4.345 4.420 -0.272 0.000 0.274 64 P C -1.242 175.705 177.300 -0.589 0.000 1.231 64 P CA -0.210 62.643 63.100 -0.412 0.000 0.790 64 P CB 0.098 31.694 31.700 -0.174 0.000 0.951 65 F N 0.325 120.261 119.950 -0.023 0.000 2.471 65 F HA 0.217 4.726 4.527 -0.029 0.000 0.318 65 F C -0.718 175.074 175.800 -0.014 0.000 1.308 65 F CA -0.141 57.846 58.000 -0.022 0.000 1.162 65 F CB 0.313 39.301 39.000 -0.019 0.000 1.383 65 F HN 0.005 8.363 8.300 0.095 0.000 0.552 66 G N -0.461 108.389 108.800 0.083 0.000 5.515 66 G HA2 0.013 4.015 3.960 0.070 0.000 0.198 66 G HA3 0.013 4.010 3.960 0.062 0.000 0.198 66 G C -1.358 173.556 174.900 0.024 0.000 0.858 66 G CA 0.513 45.650 45.100 0.061 0.000 0.634 66 G HN -0.042 8.258 8.290 0.016 0.000 0.290 67 G N -0.094 108.713 108.800 0.012 0.000 2.529 67 G HA2 0.024 3.987 3.960 0.005 0.000 0.238 67 G HA3 0.024 3.977 3.960 -0.011 0.000 0.238 67 G C -1.571 173.325 174.900 -0.006 0.000 1.207 67 G CA 0.283 45.382 45.100 -0.001 0.000 0.928 67 G HN -0.749 7.552 8.290 0.018 0.000 0.495 68 E N 2.206 122.398 120.200 -0.014 0.000 1.996 68 E HA 0.310 4.655 4.350 -0.009 0.000 0.280 68 E C -0.805 175.777 176.600 -0.030 0.000 1.092 68 E CA -1.106 55.285 56.400 -0.015 0.000 0.862 68 E CB -0.724 28.969 29.700 -0.012 0.000 1.066 68 E HN 0.027 8.378 8.360 -0.015 0.000 0.396 69 L N 1.554 122.758 121.223 -0.032 0.000 2.334 69 L HA 0.510 4.962 4.340 -0.074 -0.157 0.276 69 L C -1.226 175.621 176.870 -0.039 0.000 1.014 69 L CA -1.987 52.818 54.840 -0.059 0.000 0.815 69 L CB 1.987 43.991 42.059 -0.092 0.000 1.268 69 L HN -0.424 7.796 8.230 -0.017 0.000 0.428 70 N N 2.524 121.199 118.700 -0.040 0.000 2.425 70 N HA 0.216 4.943 4.740 -0.022 0.000 0.268 70 N C -1.144 174.312 175.510 -0.090 0.000 0.991 70 N CA -1.295 51.740 53.050 -0.026 0.000 0.931 70 N CB 1.975 40.484 38.487 0.037 0.000 1.130 70 N HN -0.132 8.166 8.380 -0.048 0.054 0.493 71 V N 3.031 122.886 119.914 -0.098 0.000 2.488 71 V HA 0.282 4.287 4.120 -0.190 0.000 0.277 71 V C -0.715 175.200 176.094 -0.297 0.000 1.046 71 V CA -0.777 61.425 62.300 -0.163 0.000 0.986 71 V CB 0.291 32.073 31.823 -0.069 0.000 0.989 71 V HN 0.242 8.399 8.190 -0.055 0.000 0.475 72 G N 5.004 113.446 108.800 -0.596 0.000 2.698 72 G HA2 0.437 4.183 3.960 -0.356 0.000 0.293 72 G HA3 0.437 3.514 3.960 -1.472 0.000 0.293 72 G C -3.664 170.858 174.900 -0.630 0.000 1.437 72 G CA -1.015 43.603 45.100 -0.803 0.000 0.852 72 G HN 0.029 7.970 8.290 -0.580 0.000 0.499 73 P HA 0.678 5.286 4.420 0.149 -0.098 0.307 73 P C -2.116 175.437 177.300 0.422 0.000 1.307 73 P CA -1.597 61.596 63.100 0.154 0.000 0.814 73 P CB 3.205 35.024 31.700 0.197 0.000 1.311 74 A N -3.443 119.632 122.820 0.424 0.000 2.616 74 A HA 0.294 4.854 4.320 0.400 0.000 0.253 74 A C -0.319 177.419 177.584 0.257 0.000 1.239 74 A CA -1.908 50.349 52.037 0.367 0.000 0.914 74 A CB 2.556 21.742 19.000 0.310 0.000 1.454 74 A HN -0.233 8.165 8.150 0.413 0.000 0.460 75 N N -0.693 118.136 118.700 0.215 0.000 2.148 75 N HA -0.224 4.601 4.740 0.142 0.000 0.186 75 N C -0.923 174.659 175.510 0.120 0.000 1.031 75 N CA 1.873 55.016 53.050 0.154 0.000 0.848 75 N CB 0.317 38.884 38.487 0.133 0.000 1.005 75 N HN 0.372 8.895 8.380 0.237 0.000 0.427 76 N N -2.199 116.568 118.700 0.113 0.000 2.331 76 N HA 0.012 4.782 4.740 0.051 0.000 0.280 76 N C -1.395 174.140 175.510 0.042 0.000 1.155 76 N CA -0.391 52.690 53.050 0.052 0.000 0.822 76 N CB 2.902 41.393 38.487 0.006 0.000 1.619 76 N HN -0.911 7.561 8.380 0.154 0.000 0.476 77 N N 3.726 122.445 118.700 0.032 0.000 2.289 77 N HA -0.220 4.798 4.740 0.113 -0.211 0.184 77 N C 1.472 176.976 175.510 -0.010 0.000 1.016 77 N CA 2.726 55.802 53.050 0.044 0.000 0.872 77 N CB 0.587 39.087 38.487 0.020 0.000 0.973 77 N HN 0.231 8.619 8.380 0.014 0.000 0.433 78 T N -1.245 113.280 114.554 -0.049 0.000 2.788 78 T HA -0.262 4.053 4.350 -0.058 0.000 0.268 78 T C 1.246 175.845 174.700 -0.169 0.000 1.044 78 T CA 3.136 65.187 62.100 -0.082 0.000 1.139 78 T CB -0.209 68.615 68.868 -0.073 0.000 0.867 78 T HN -0.108 8.425 8.240 -0.038 -0.316 0.454 79 A N -0.346 122.309 122.820 -0.275 0.000 1.881 79 A HA 0.139 4.139 4.320 -0.532 0.000 0.210 79 A C -0.749 176.328 177.584 -0.844 0.000 1.239 79 A CA 1.679 53.331 52.037 -0.642 0.000 0.629 79 A CB 1.120 19.624 19.000 -0.826 0.000 0.906 79 A HN -0.545 7.469 8.150 -0.199 0.016 0.460 80 F N -5.793 114.097 119.950 -0.100 0.000 3.345 80 F HA 0.170 4.617 4.527 -0.133 0.000 0.253 80 F C -0.158 175.660 175.800 0.029 0.000 1.576 80 F CA -0.620 57.291 58.000 -0.149 0.000 0.970 80 F CB 1.506 40.195 39.000 -0.518 0.000 1.808 80 F HN -0.064 8.111 8.300 -0.208 0.000 0.354 81 G N -2.809 106.221 108.800 0.383 0.000 4.314 81 G HA2 0.036 4.265 3.960 0.449 0.000 0.166 81 G HA3 0.036 4.303 3.960 0.512 0.000 0.166 81 G C -2.724 172.519 174.900 0.572 0.000 1.213 81 G CA 1.035 46.423 45.100 0.480 0.000 1.027 81 G HN 0.180 8.730 8.290 0.433 0.000 0.352 82 Y N -2.997 117.498 120.300 0.326 0.000 2.597 82 Y HA 0.518 5.202 4.550 0.095 -0.077 0.340 82 Y C -2.963 173.011 175.900 0.124 0.000 1.097 82 Y CA -2.502 55.650 58.100 0.085 0.000 1.037 82 Y CB 2.677 40.949 38.460 -0.314 0.000 1.305 82 Y HN -0.808 7.489 8.280 0.029 0.000 0.463 83 Y N -5.366 114.888 120.300 -0.077 0.000 2.504 83 Y HA 0.401 4.576 4.550 -0.624 0.000 0.344 83 Y C -2.874 172.878 175.900 -0.247 0.000 1.023 83 Y CA -2.068 55.764 58.100 -0.447 0.000 1.020 83 Y CB 3.035 40.978 38.460 -0.861 0.000 1.282 83 Y HN 0.819 8.825 8.280 -0.254 0.122 0.454 84 L N 2.382 123.470 121.223 -0.225 0.000 2.353 84 L HA 0.767 5.308 4.340 -0.200 -0.321 0.270 84 L C 0.080 176.842 176.870 -0.180 0.000 1.003 84 L CA -1.565 53.137 54.840 -0.231 0.000 0.862 84 L CB 0.643 42.466 42.059 -0.393 0.000 1.221 84 L HN 0.698 8.725 8.230 -0.339 0.000 0.430 85 T N 6.847 121.399 114.554 -0.003 0.000 2.855 85 T HA 0.085 4.383 4.350 -0.087 0.000 0.290 85 T C -0.793 173.876 174.700 -0.052 0.000 0.941 85 T CA 0.586 62.683 62.100 -0.004 0.000 1.030 85 T CB -1.251 67.707 68.868 0.150 0.000 0.935 85 T HN 0.128 8.418 8.240 0.082 0.000 0.564 86 L N 8.989 130.146 121.223 -0.110 0.000 2.341 86 L HA 0.846 5.360 4.340 -0.069 -0.216 0.278 86 L C -1.830 175.003 176.870 -0.062 0.000 1.005 86 L CA -1.882 52.901 54.840 -0.095 0.000 0.818 86 L CB 3.782 45.751 42.059 -0.149 0.000 1.259 86 L HN 0.282 8.320 8.230 -0.153 0.100 0.418 87 T N 6.275 120.807 114.554 -0.036 0.000 2.771 87 T HA 0.167 4.616 4.350 -0.018 -0.110 0.291 87 T C -0.973 173.716 174.700 -0.018 0.000 0.954 87 T CA 0.245 62.333 62.100 -0.021 0.000 1.045 87 T CB -0.020 68.841 68.868 -0.011 0.000 0.917 87 T HN 0.052 8.272 8.240 -0.033 0.000 0.484 88 R N 5.480 125.973 120.500 -0.011 0.000 2.261 88 R HA 0.009 4.349 4.340 -0.000 0.000 0.201 88 R C -2.502 173.800 176.300 0.004 0.000 0.968 88 R CA 0.555 56.652 56.100 -0.004 0.000 0.747 88 R CB -0.143 30.152 30.300 -0.009 0.000 1.450 88 R HN 0.431 8.696 8.270 -0.008 0.000 0.302 89 L N 1.227 122.457 121.223 0.011 0.000 2.327 89 L HA 0.460 4.814 4.340 0.023 0.000 0.258 89 L C -2.649 174.232 176.870 0.019 0.000 1.024 89 L CA -1.317 53.535 54.840 0.020 0.000 0.825 89 L CB 4.041 46.117 42.059 0.028 0.000 1.386 89 L HN -0.246 7.989 8.230 0.009 0.000 0.417 90 D N -0.545 119.868 120.400 0.022 0.000 2.609 90 D HA 0.226 4.875 4.640 0.016 0.000 0.239 90 D C 0.026 176.338 176.300 0.020 0.000 1.229 90 D CA -0.711 53.300 54.000 0.018 0.000 0.808 90 D CB 2.738 43.548 40.800 0.016 0.000 1.448 90 D HN -0.168 8.218 8.370 0.027 0.000 0.433 91 K N 2.654 123.063 120.400 0.015 0.000 2.063 91 K HA -0.316 4.014 4.320 0.015 0.000 0.208 91 K C 1.561 178.169 176.600 0.014 0.000 1.048 91 K CA 2.835 59.130 56.287 0.014 0.000 0.928 91 K CB -0.114 32.392 32.500 0.010 0.000 0.713 91 K HN 0.538 8.796 8.250 0.013 0.000 0.442 92 A N -2.829 119.999 122.820 0.013 0.000 1.930 92 A HA -0.090 4.236 4.320 0.010 0.000 0.217 92 A C 1.846 179.440 177.584 0.017 0.000 1.175 92 A CA 2.804 54.848 52.037 0.013 0.000 0.627 92 A CB -0.850 18.157 19.000 0.012 0.000 0.815 92 A HN 0.132 8.624 8.150 0.013 -0.334 0.443 93 A N -2.498 120.334 122.820 0.021 0.000 1.969 93 A HA -0.409 3.927 4.320 0.027 0.000 0.218 93 A C 0.791 178.397 177.584 0.035 0.000 1.169 93 A CA 3.116 55.170 52.037 0.028 0.000 0.635 93 A CB -0.710 18.308 19.000 0.030 0.000 0.810 93 A HN -0.353 7.879 8.150 0.020 -0.070 0.445 94 c N -0.517 118.104 118.600 0.034 0.000 2.432 94 c HA -0.382 4.225 4.570 0.062 0.000 0.277 94 c C 2.255 176.361 174.090 0.026 0.000 1.249 94 c CA 3.713 60.066 56.329 0.041 0.000 1.725 94 c CB -1.708 40.821 42.510 0.032 0.000 2.028 94 c HN 0.335 8.383 8.230 0.029 0.200 0.477 95 V N -0.698 119.224 119.914 0.014 0.000 2.626 95 V HA -0.514 3.602 4.120 -0.007 0.000 0.252 95 V C 2.236 178.333 176.094 0.006 0.000 1.067 95 V CA 3.982 66.283 62.300 0.002 0.000 1.081 95 V CB -0.455 31.369 31.823 0.001 0.000 0.686 95 V HN -0.276 7.923 8.190 0.014 0.000 0.468 96 S N 0.860 116.570 115.700 0.016 0.000 2.368 96 S HA -0.154 4.324 4.470 0.013 0.000 0.224 96 S C 1.170 175.784 174.600 0.023 0.000 1.029 96 S CA 2.750 60.961 58.200 0.019 0.000 0.988 96 S CB 0.086 63.300 63.200 0.024 0.000 0.838 96 S HN -0.368 7.815 8.310 0.019 0.139 0.462 97 L N -1.901 119.342 121.223 0.035 0.000 2.127 97 L HA -0.285 4.073 4.340 0.030 0.000 0.211 97 L C 2.244 179.144 176.870 0.050 0.000 1.089 97 L CA 2.616 57.484 54.840 0.048 0.000 0.757 97 L CB -0.140 41.962 42.059 0.073 0.000 0.899 97 L HN -0.233 8.020 8.230 0.039 0.000 0.434 98 A N -2.197 120.626 122.820 0.005 0.000 1.930 98 A HA -0.149 4.114 4.320 -0.095 0.000 0.215 98 A C 1.283 178.849 177.584 -0.031 0.000 1.176 98 A CA 2.626 54.632 52.037 -0.052 0.000 0.632 98 A CB 0.093 19.048 19.000 -0.076 0.000 0.819 98 A HN -0.541 7.517 8.150 0.010 0.097 0.445 99 T N -4.205 110.342 114.554 -0.012 0.000 3.317 99 T HA -0.182 4.161 4.350 -0.012 0.000 0.250 99 T C -0.885 173.817 174.700 0.003 0.000 1.106 99 T CA 0.706 62.803 62.100 -0.006 0.000 0.986 99 T CB -0.740 68.127 68.868 -0.002 0.000 1.010 99 T HN -0.034 8.014 8.240 -0.005 0.189 0.560 100 L N 1.632 122.859 121.223 0.008 0.000 2.337 100 L HA 0.237 4.587 4.340 0.018 0.000 0.269 100 L C -2.119 174.761 176.870 0.017 0.000 1.018 100 L CA -1.582 53.268 54.840 0.018 0.000 0.876 100 L CB 1.277 43.352 42.059 0.027 0.000 1.236 100 L HN -0.894 7.098 8.230 0.004 0.240 0.436 101 N N 5.436 124.144 118.700 0.013 0.000 2.406 101 N HA -0.121 4.634 4.740 0.002 -0.014 0.274 101 N C -0.296 175.227 175.510 0.022 0.000 1.249 101 N CA 0.551 53.607 53.050 0.010 0.000 0.951 101 N CB -0.280 38.211 38.487 0.006 0.000 1.241 101 N HN 0.398 8.786 8.380 0.012 0.000 0.485 102 L N 5.144 126.384 121.223 0.029 0.000 2.672 102 L HA 0.266 4.633 4.340 0.045 0.000 0.236 102 L C 0.536 177.423 176.870 0.028 0.000 1.186 102 L CA -0.463 54.402 54.840 0.042 0.000 0.977 102 L CB -1.258 40.841 42.059 0.066 0.000 1.203 102 L HN -0.334 7.912 8.230 0.027 0.000 0.448 103 G N -1.440 107.369 108.800 0.015 0.000 2.708 103 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.210 103 G HA3 -0.134 3.827 3.960 0.002 0.000 0.210 103 G C 0.280 175.184 174.900 0.006 0.000 1.141 103 G CA 1.403 46.506 45.100 0.004 0.000 0.788 103 G HN -0.604 7.758 8.290 0.014 -0.063 0.531 104 T N -5.101 109.462 114.554 0.015 0.000 3.058 104 T HA 0.069 4.426 4.350 0.010 0.000 0.278 104 T C -0.594 174.122 174.700 0.026 0.000 0.974 104 T CA 0.195 62.305 62.100 0.017 0.000 0.893 104 T CB 1.410 70.290 68.868 0.019 0.000 1.138 104 T HN -0.413 7.747 8.240 0.022 0.093 0.529 105 S N -0.156 115.564 115.700 0.035 0.000 2.998 105 S HA 0.297 4.798 4.470 0.051 0.000 0.256 105 S C -0.740 173.897 174.600 0.061 0.000 0.970 105 S CA -0.295 57.936 58.200 0.053 0.000 1.238 105 S CB 1.403 64.643 63.200 0.066 0.000 1.170 105 S HN -0.153 8.051 8.310 0.032 0.125 0.663 106 A N 2.508 125.354 122.820 0.042 0.000 2.301 106 A HA 0.146 4.523 4.320 0.095 0.000 0.312 106 A C -1.176 176.411 177.584 0.004 0.000 1.182 106 A CA -0.374 51.693 52.037 0.049 0.000 0.826 106 A CB 1.133 20.158 19.000 0.041 0.000 1.134 106 A HN -0.366 7.799 8.150 0.024 0.000 0.501 107 K N 0.426 120.856 120.400 0.050 0.000 2.353 107 K HA 0.100 4.389 4.320 -0.051 0.000 0.195 107 K C -0.127 176.455 176.600 -0.030 0.000 1.031 107 K CA -0.181 56.131 56.287 0.042 0.000 1.079 107 K CB 1.201 33.809 32.500 0.179 0.000 0.857 107 K HN 0.166 8.382 8.250 0.115 0.103 0.535 108 G N -0.839 107.920 108.800 -0.068 0.000 2.026 108 G HA2 -0.119 3.212 3.960 -1.048 0.000 0.208 108 G HA3 -0.119 3.694 3.960 -0.244 0.000 0.208 108 G C -2.958 172.099 174.900 0.263 0.000 1.640 108 G CA 0.690 45.588 45.100 -0.336 0.000 0.946 108 G HN -0.613 7.676 8.290 0.067 0.041 0.709 109 Y N 5.504 125.866 120.300 0.102 0.000 2.331 109 Y HA 0.312 5.043 4.550 0.302 0.000 0.338 109 Y C -2.579 173.453 175.900 0.221 0.000 0.976 109 Y CA -2.798 55.401 58.100 0.165 0.000 1.137 109 Y CB 2.677 41.104 38.460 -0.054 0.000 1.172 109 Y HN -0.159 8.226 8.280 0.174 0.000 0.478 110 G N 5.314 114.508 108.800 0.657 0.000 2.513 110 G HA2 0.515 4.663 3.960 0.312 0.000 0.317 110 G HA3 0.515 4.643 3.960 0.279 0.000 0.317 110 G C -2.839 172.251 174.900 0.317 0.000 1.277 110 G CA -1.463 43.864 45.100 0.379 0.000 0.955 110 G HN -0.150 8.504 8.290 0.607 0.000 0.484 111 V N 3.023 123.036 119.914 0.165 0.000 2.347 111 V HA 0.089 4.315 4.120 0.177 0.000 0.280 111 V C -0.828 175.306 176.094 0.066 0.000 1.021 111 V CA -1.393 60.974 62.300 0.111 0.000 0.847 111 V CB 0.587 32.423 31.823 0.022 0.000 0.990 111 V HN -0.196 8.065 8.190 0.118 0.000 0.444 112 N N 1.265 120.004 118.700 0.065 0.000 2.878 112 N HA -0.487 4.403 4.740 0.039 -0.127 0.247 112 N C -0.946 174.578 175.510 0.024 0.000 1.021 112 N CA 1.720 54.792 53.050 0.038 0.000 0.873 112 N CB -0.228 38.274 38.487 0.025 0.000 1.128 112 N HN 0.222 8.655 8.380 0.088 0.000 0.571 113 I N -2.660 117.922 120.570 0.021 0.000 2.692 113 I HA -0.165 3.999 4.170 -0.011 0.000 0.284 113 I C -0.650 175.452 176.117 -0.025 0.000 1.159 113 I CA 1.506 62.798 61.300 -0.013 0.000 1.423 113 I CB 0.586 38.567 38.000 -0.031 0.000 1.380 113 I HN -0.417 7.761 8.210 0.044 0.059 0.580 114 S N 8.765 124.457 115.700 -0.014 0.000 2.539 114 S HA 0.140 4.655 4.470 0.076 0.000 0.235 114 S C -0.618 174.012 174.600 0.051 0.000 1.326 114 S CA -0.620 57.608 58.200 0.048 0.000 1.183 114 S CB 0.470 63.714 63.200 0.072 0.000 1.073 114 S HN 0.271 8.571 8.310 -0.016 0.000 0.480 115 G N 4.076 112.837 108.800 -0.066 0.000 2.481 115 G HA2 -0.149 3.904 3.960 0.155 0.000 0.234 115 G HA3 -0.149 3.796 3.960 -0.025 0.000 0.234 115 G C -0.365 174.272 174.900 -0.438 0.000 2.038 115 G CA 0.053 45.086 45.100 -0.113 0.000 0.899 115 G HN 0.001 8.119 8.290 -0.286 0.000 0.543 116 E N 0.895 120.417 120.200 -1.130 0.000 2.077 116 E HA -0.477 3.554 4.350 -0.531 0.000 0.193 116 E C 0.935 177.305 176.600 -0.383 0.000 0.989 116 E CA 3.116 58.984 56.400 -0.886 0.000 0.800 116 E CB 0.026 28.731 29.700 -1.659 0.000 0.746 116 E HN 0.141 7.094 8.360 -2.345 0.000 0.452 117 N N -2.809 115.708 118.700 -0.305 0.000 2.094 117 N HA -0.292 4.503 4.740 0.091 0.000 0.191 117 N C 0.152 175.623 175.510 -0.065 0.000 1.023 117 N CA 2.399 55.437 53.050 -0.019 0.000 0.857 117 N CB 0.203 38.757 38.487 0.113 0.000 1.013 117 N HN -0.054 8.078 8.380 -0.412 0.000 0.426 118 N N -0.864 117.783 118.700 -0.088 0.000 2.844 118 N HA 0.098 4.809 4.740 -0.048 0.000 0.268 118 N C -1.535 173.905 175.510 -0.116 0.000 1.574 118 N CA -0.741 52.269 53.050 -0.067 0.000 0.838 118 N CB 0.795 39.276 38.487 -0.010 0.000 1.177 118 N HN -0.703 7.613 8.380 -0.098 0.006 0.495 119 I N 0.621 121.072 120.570 -0.200 0.000 2.993 119 I HA -0.107 4.059 4.170 -0.146 -0.083 0.286 119 I C -0.307 175.703 176.117 -0.177 0.000 1.215 119 I CA 0.053 61.251 61.300 -0.170 0.000 1.393 119 I CB 1.066 38.986 38.000 -0.134 0.000 1.371 119 I HN -0.709 7.308 8.210 -0.322 0.000 0.602 120 T N 3.490 117.929 114.554 -0.192 0.000 2.754 120 T HA 0.040 4.280 4.350 -0.184 0.000 0.286 120 T C -0.836 173.561 174.700 -0.505 0.000 0.997 120 T CA -0.759 61.199 62.100 -0.237 0.000 0.982 120 T CB 0.876 69.654 68.868 -0.150 0.000 1.027 120 T HN -0.002 8.154 8.240 -0.140 0.000 0.529 121 S N 0.240 115.694 115.700 -0.411 0.000 2.576 121 S HA -0.006 3.996 4.470 -0.780 0.000 0.276 121 S C -0.673 173.637 174.600 -0.484 0.000 1.339 121 S CA 0.561 58.450 58.200 -0.518 0.000 1.039 121 S CB 0.532 63.605 63.200 -0.213 0.000 0.902 121 S HN 0.083 8.243 8.310 -0.250 0.000 0.516 122 F N 0.094 120.076 119.950 0.052 0.000 2.415 122 F HA 0.168 4.901 4.527 0.047 -0.178 0.348 122 F C 0.706 176.519 175.800 0.022 0.000 1.119 122 F CA -0.904 57.125 58.000 0.048 0.000 1.069 122 F CB 1.154 40.198 39.000 0.074 0.000 1.124 122 F HN 0.124 8.239 8.300 -0.308 0.000 0.472 123 G N 1.614 110.508 108.800 0.156 0.000 3.414 123 G HA2 0.115 4.129 3.960 0.089 0.000 0.189 123 G HA3 0.115 4.105 3.960 0.049 0.000 0.189 123 G C -1.715 173.224 174.900 0.065 0.000 1.329 123 G CA -0.480 44.672 45.100 0.087 0.000 0.851 123 G HN 0.307 8.585 8.290 0.141 0.096 0.671 124 N N -2.428 116.287 118.700 0.025 0.000 2.193 124 N HA 0.092 4.829 4.740 -0.004 0.000 0.210 124 N C -0.752 174.743 175.510 -0.025 0.000 1.215 124 N CA 0.098 53.147 53.050 -0.002 0.000 0.901 124 N CB 1.858 40.342 38.487 -0.005 0.000 1.060 124 N HN 0.204 8.595 8.380 0.018 0.000 0.508 125 S N -1.896 113.793 115.700 -0.017 0.000 2.707 125 S HA 0.088 4.535 4.470 -0.038 0.000 0.276 125 S C -1.489 173.086 174.600 -0.041 0.000 1.179 125 S CA -0.702 57.481 58.200 -0.030 0.000 0.992 125 S CB 0.974 64.163 63.200 -0.019 0.000 1.030 125 S HN -0.540 7.768 8.310 -0.002 0.000 0.554 126 A N 0.555 123.348 122.820 -0.046 0.000 2.429 126 A HA 0.325 4.618 4.320 -0.045 0.000 0.289 126 A C -2.822 174.743 177.584 -0.032 0.000 1.043 126 A CA -0.525 51.481 52.037 -0.053 0.000 0.722 126 A CB 1.775 20.717 19.000 -0.096 0.000 1.243 126 A HN 0.303 8.429 8.150 -0.040 0.000 0.415 127 D N 1.924 122.313 120.400 -0.018 0.000 2.474 127 D HA 0.025 4.658 4.640 -0.012 0.000 0.108 127 D C -1.235 175.064 176.300 -0.002 0.000 1.491 127 D CA 1.078 55.072 54.000 -0.011 0.000 1.401 127 D CB 1.668 42.462 40.800 -0.011 0.000 2.273 127 D HN 0.237 8.598 8.370 -0.014 0.000 0.229 128 Q N -1.505 118.294 119.800 -0.002 0.000 2.088 128 Q HA 0.295 4.829 4.340 0.010 -0.187 0.270 128 Q C -1.653 174.346 176.000 -0.002 0.000 0.854 128 Q CA -1.086 54.718 55.803 0.002 0.000 1.104 128 Q CB 1.219 29.956 28.738 -0.000 0.000 1.251 128 Q HN -0.029 8.238 8.270 -0.006 0.000 0.436 129 A N -1.773 121.048 122.820 0.001 0.000 2.485 129 A HA 0.562 4.870 4.320 -0.020 0.000 0.292 129 A C -2.207 175.392 177.584 0.025 0.000 1.147 129 A CA -1.425 50.608 52.037 -0.006 0.000 0.750 129 A CB 3.544 22.534 19.000 -0.016 0.000 1.331 129 A HN -0.773 7.378 8.150 0.003 0.000 0.419 130 A N -1.753 121.080 122.820 0.021 0.000 2.279 130 A HA 0.349 4.872 4.320 0.203 -0.081 0.303 130 A C -1.230 176.479 177.584 0.208 0.000 1.108 130 A CA -1.168 50.958 52.037 0.149 0.000 0.830 130 A CB 1.367 20.418 19.000 0.085 0.000 1.106 130 A HN 0.353 8.476 8.150 -0.044 0.000 0.493 131 K N -1.701 118.898 120.400 0.332 0.000 2.495 131 K HA 0.573 5.152 4.320 0.223 -0.125 0.268 131 K C -0.598 176.132 176.600 0.217 0.000 1.008 131 K CA -1.428 54.988 56.287 0.215 0.000 0.882 131 K CB 3.000 35.510 32.500 0.017 0.000 1.443 131 K HN 0.918 9.304 8.250 0.418 0.114 0.447 132 S N -0.163 115.604 115.700 0.112 0.000 2.603 132 S HA 0.020 4.460 4.470 -0.051 0.000 0.220 132 S C -0.011 174.580 174.600 -0.015 0.000 0.967 132 S CA -0.081 58.130 58.200 0.018 0.000 0.920 132 S CB -0.075 63.139 63.200 0.023 0.000 0.773 132 S HN 0.688 8.952 8.310 0.106 0.110 0.529 133 T N 1.472 115.991 114.554 -0.057 0.000 7.087 133 T HA -0.499 3.801 4.350 -0.237 -0.092 0.579 133 T C -0.092 174.559 174.700 -0.083 0.000 1.270 133 T CA 2.626 64.634 62.100 -0.153 0.000 3.010 133 T CB -0.227 68.520 68.868 -0.202 0.000 2.108 133 T HN -0.493 7.627 8.240 -0.046 0.093 0.373 134 A N -1.386 121.396 122.820 -0.065 0.000 3.028 134 A HA -0.250 4.299 4.320 -0.009 -0.234 0.248 134 A C -1.625 175.935 177.584 -0.039 0.000 1.316 134 A CA 1.075 53.094 52.037 -0.029 0.000 1.003 134 A CB -0.766 18.226 19.000 -0.013 0.000 1.148 134 A HN 0.304 8.406 8.150 -0.079 0.000 0.828 135 I N -3.332 117.197 120.570 -0.068 0.000 2.741 135 I HA 0.125 4.313 4.170 -0.040 -0.043 0.288 135 I C -1.129 174.944 176.117 -0.074 0.000 1.482 135 I CA -1.155 60.111 61.300 -0.056 0.000 1.050 135 I CB 2.834 40.807 38.000 -0.044 0.000 1.388 135 I HN -0.788 7.321 8.210 -0.105 0.038 0.428 136 T N 9.924 124.445 114.554 -0.054 0.000 2.639 136 T HA -0.023 4.286 4.350 -0.069 0.000 0.261 136 T C -0.329 174.340 174.700 -0.052 0.000 1.053 136 T CA 6.126 68.194 62.100 -0.053 0.000 1.158 136 T CB -1.820 67.029 68.868 -0.033 0.000 0.863 136 T HN 0.132 8.348 8.240 -0.040 0.000 0.413 137 P HA -0.287 4.116 4.420 -0.028 0.000 0.218 137 P C 0.523 177.800 177.300 -0.038 0.000 1.152 137 P CA 2.972 66.053 63.100 -0.032 0.000 0.857 137 P CB -0.583 31.102 31.700 -0.025 0.000 0.787 138 A N -5.923 116.869 122.820 -0.047 0.000 1.975 138 A HA -0.124 4.172 4.320 -0.039 0.000 0.215 138 A C 1.222 178.765 177.584 -0.068 0.000 1.170 138 A CA 2.025 54.032 52.037 -0.050 0.000 0.656 138 A CB -0.166 18.805 19.000 -0.049 0.000 0.821 138 A HN 0.085 8.186 8.150 -0.050 0.019 0.449 139 E N -0.359 119.785 120.200 -0.093 0.000 2.024 139 E HA -0.249 4.022 4.350 -0.131 0.000 0.190 139 E C 1.943 178.487 176.600 -0.093 0.000 0.974 139 E CA 2.753 59.076 56.400 -0.129 0.000 0.810 139 E CB 0.054 29.628 29.700 -0.209 0.000 0.775 139 E HN -0.202 8.005 8.360 -0.090 0.099 0.453 140 A N -1.043 121.732 122.820 -0.076 0.000 1.883 140 A HA -0.201 4.090 4.320 -0.048 0.000 0.217 140 A C 0.741 178.304 177.584 -0.036 0.000 1.186 140 A CA 2.670 54.678 52.037 -0.049 0.000 0.624 140 A CB -0.346 18.632 19.000 -0.037 0.000 0.822 140 A HN 0.247 8.239 8.150 -0.079 0.111 0.444 141 A N -3.451 119.348 122.820 -0.035 0.000 1.969 141 A HA -0.175 4.133 4.320 -0.021 0.000 0.218 141 A C 1.340 178.909 177.584 -0.025 0.000 1.169 141 A CA 2.131 54.152 52.037 -0.026 0.000 0.635 141 A CB 0.030 19.016 19.000 -0.024 0.000 0.810 141 A HN 0.162 8.288 8.150 -0.040 0.000 0.445 142 T N -1.009 113.526 114.554 -0.031 0.000 2.939 142 T HA -0.079 4.257 4.350 -0.022 0.000 0.254 142 T C 0.734 175.419 174.700 -0.025 0.000 1.041 142 T CA 2.815 64.898 62.100 -0.028 0.000 1.142 142 T CB 0.538 69.387 68.868 -0.032 0.000 0.874 142 T HN -0.674 7.518 8.240 -0.040 0.024 0.452 143 A N -0.710 122.092 122.820 -0.030 0.000 1.993 143 A HA 0.237 4.548 4.320 -0.016 0.000 0.202 143 A C -0.765 176.810 177.584 -0.015 0.000 1.461 143 A CA 0.588 52.612 52.037 -0.022 0.000 0.824 143 A CB 1.354 20.337 19.000 -0.028 0.000 1.024 143 A HN -0.326 7.800 8.150 -0.040 0.000 0.507 144 c N 0.244 118.832 118.600 -0.020 0.000 3.183 144 c HA -0.076 4.493 4.570 -0.002 0.000 0.545 144 c C -0.387 173.698 174.090 -0.008 0.000 1.044 144 c CA 0.495 56.818 56.329 -0.010 0.000 1.117 144 c CB -3.511 38.992 42.510 -0.013 0.000 1.393 144 c HN -0.126 8.084 8.230 -0.032 0.000 0.611 145 K N 2.050 122.447 120.400 -0.006 0.000 2.641 145 K HA 0.181 4.499 4.320 -0.004 0.000 0.222 145 K C 1.098 177.697 176.600 -0.001 0.000 1.474 145 K CA 1.016 57.300 56.287 -0.004 0.000 0.873 145 K CB 0.776 33.272 32.500 -0.007 0.000 1.817 145 K HN 0.331 8.508 8.250 -0.005 0.070 0.419 146 N N -1.563 117.136 118.700 -0.001 0.000 2.203 146 N HA 0.120 4.861 4.740 0.001 0.000 0.207 146 N C -0.577 174.934 175.510 0.003 0.000 1.130 146 N CA 0.157 53.208 53.050 0.001 0.000 0.861 146 N CB 0.855 39.342 38.487 -0.000 0.000 1.005 146 N HN -0.029 8.350 8.380 -0.002 0.000 0.507 147 T N 2.442 116.998 114.554 0.004 0.000 2.775 147 T HA -0.084 4.270 4.350 0.007 0.000 0.287 147 T C -0.922 173.783 174.700 0.010 0.000 0.909 147 T CA 1.739 63.843 62.100 0.007 0.000 1.081 147 T CB -0.460 68.414 68.868 0.010 0.000 0.891 147 T HN -0.646 7.537 8.240 0.002 0.058 0.544 148 D N 6.858 127.263 120.400 0.009 0.000 3.194 148 D HA 0.019 4.665 4.640 0.010 0.000 0.290 148 D C 0.562 176.868 176.300 0.010 0.000 1.280 148 D CA 2.007 56.013 54.000 0.009 0.000 1.058 148 D CB 1.734 42.538 40.800 0.006 0.000 1.241 148 D HN -0.265 8.110 8.370 0.007 0.000 0.421 149 S N -2.300 113.405 115.700 0.008 0.000 2.527 149 S HA -0.064 4.504 4.470 0.008 -0.094 0.222 149 S C -0.025 174.581 174.600 0.010 0.000 0.985 149 S CA 1.370 59.575 58.200 0.008 0.000 0.921 149 S CB -0.299 62.905 63.200 0.006 0.000 0.772 149 S HN 0.440 8.754 8.310 0.007 0.000 0.529 150 T N -5.045 109.516 114.554 0.012 0.000 3.129 150 T HA 0.031 4.390 4.350 0.015 0.000 0.267 150 T C -0.851 173.861 174.700 0.020 0.000 1.018 150 T CA -1.835 60.274 62.100 0.015 0.000 0.903 150 T CB -0.224 68.652 68.868 0.012 0.000 1.067 150 T HN -0.180 8.090 8.240 0.011 -0.023 0.549 151 N N 4.418 123.130 118.700 0.020 0.000 2.549 151 N HA -0.118 4.639 4.740 0.029 0.000 0.267 151 N C -1.755 173.775 175.510 0.033 0.000 1.182 151 N CA 0.198 53.264 53.050 0.027 0.000 1.019 151 N CB -0.546 37.955 38.487 0.023 0.000 1.380 151 N HN -0.783 7.435 8.380 0.017 0.172 0.505 152 K N 2.572 122.997 120.400 0.041 0.000 2.652 152 K HA 0.540 5.059 4.320 0.044 -0.173 0.249 152 K C -1.641 174.999 176.600 0.067 0.000 0.986 152 K CA -1.822 54.492 56.287 0.045 0.000 0.867 152 K CB 1.774 34.295 32.500 0.034 0.000 1.201 152 K HN -0.247 8.006 8.250 0.041 0.022 0.450 153 V N 1.883 121.856 119.914 0.098 0.000 2.284 153 V HA 0.568 4.864 4.120 0.156 -0.082 0.274 153 V C -0.849 175.320 176.094 0.126 0.000 1.023 153 V CA -2.528 59.873 62.300 0.169 0.000 0.808 153 V CB -0.392 31.620 31.823 0.315 0.000 1.035 153 V HN 0.413 8.656 8.190 0.089 0.000 0.445 154 T N 4.960 119.529 114.554 0.024 0.000 2.761 154 T HA 0.093 4.424 4.350 -0.211 -0.107 0.296 154 T C -1.143 173.491 174.700 -0.111 0.000 0.934 154 T CA -0.440 61.572 62.100 -0.146 0.000 1.091 154 T CB 0.238 68.942 68.868 -0.273 0.000 0.896 154 T HN 0.219 8.471 8.240 0.020 0.000 0.515 155 Y N 2.464 122.524 120.300 -0.399 0.000 2.524 155 Y HA 0.385 4.912 4.550 -0.139 -0.060 0.347 155 Y C -2.183 173.467 175.900 -0.417 0.000 1.005 155 Y CA -2.720 55.173 58.100 -0.345 0.000 1.025 155 Y CB 2.737 40.847 38.460 -0.582 0.000 1.275 155 Y HN -0.376 7.490 8.280 -0.691 0.000 0.460 156 F N 0.924 120.805 119.950 -0.116 0.000 2.394 156 F HA 0.127 4.469 4.527 -0.308 0.000 0.340 156 F C -1.200 174.553 175.800 -0.078 0.000 1.105 156 F CA -0.234 57.662 58.000 -0.173 0.000 1.124 156 F CB 2.290 41.235 39.000 -0.091 0.000 1.145 156 F HN 0.678 9.120 8.300 0.386 0.090 0.505 157 M N 2.560 122.141 119.600 -0.033 0.000 2.386 157 M HA 0.311 4.992 4.480 0.105 -0.138 0.293 157 M C -1.577 174.716 176.300 -0.013 0.000 1.120 157 M CA -0.888 54.427 55.300 0.026 0.000 0.909 157 M CB 4.391 37.023 32.600 0.054 0.000 1.661 157 M HN 0.455 8.609 8.290 -0.226 0.000 0.452 158 K N 0.000 120.440 120.400 0.067 0.000 2.780 158 K HA 0.000 4.382 4.320 0.104 0.000 0.191 158 K CA 0.000 56.349 56.287 0.104 0.000 0.838 158 K CB 0.000 32.552 32.500 0.087 0.000 1.064 158 K HN 0.000 8.184 8.250 0.077 0.112 0.543