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 1y8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKVDFWPTL KDAYEPLYPQ QLEILRQQVV SEGGPTATIQ SRFNYAWGLI DATA SEQUENCE KSTDVNDERL GVKILTDIYK EAESRRRECL YYLTIGCYKL GEYSMAKRYV DATA SEQUENCE DTLFEHERNN KQVGALKSMV EDKIQKETLK GVVVAGGVHH HHHH 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 4.475 4.480 -0.009 0.000 0.227 1 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 T N 1.865 116.397 114.554 -0.037 0.000 3.842 2 T HA -0.031 4.282 4.350 -0.062 0.000 0.267 2 T C -0.291 174.346 174.700 -0.105 0.000 1.173 2 T CA -0.206 61.855 62.100 -0.064 0.000 1.142 2 T CB -0.622 68.212 68.868 -0.057 0.000 1.191 2 T HN -0.122 8.104 8.240 -0.025 0.000 0.895 3 K N 7.058 127.392 120.400 -0.109 0.000 2.715 3 K HA -0.060 4.166 4.320 -0.157 0.000 0.248 3 K C -1.560 174.895 176.600 -0.242 0.000 1.276 3 K CA 0.132 56.328 56.287 -0.153 0.000 1.209 3 K CB -2.074 30.360 32.500 -0.110 0.000 1.509 3 K HN 0.352 8.518 8.250 -0.084 0.033 0.261 4 V N -1.249 118.470 119.914 -0.324 0.000 3.245 4 V HA 0.087 3.869 4.120 -0.564 0.000 0.246 4 V C -0.553 175.023 176.094 -0.862 0.000 1.487 4 V CA 0.330 62.323 62.300 -0.512 0.000 1.154 4 V CB 2.270 33.913 31.823 -0.300 0.000 0.971 4 V HN 0.274 8.230 8.190 -0.270 0.072 0.443 5 D N 2.916 122.999 120.400 -0.529 0.000 2.382 5 D HA -0.179 4.223 4.640 -0.397 0.000 0.259 5 D C -0.077 175.861 176.300 -0.604 0.000 1.224 5 D CA 0.804 54.538 54.000 -0.444 0.000 0.894 5 D CB -0.489 40.216 40.800 -0.158 0.000 1.127 5 D HN -0.737 7.427 8.370 -0.343 0.000 0.487 6 F N 1.941 121.634 119.950 -0.428 0.000 2.802 6 F HA -0.079 4.084 4.527 -0.608 0.000 0.300 6 F C -0.831 174.353 175.800 -1.028 0.000 1.168 6 F CA 0.431 57.922 58.000 -0.849 0.000 1.433 6 F CB 0.510 38.680 39.000 -1.383 0.000 1.115 6 F HN -0.300 7.674 8.300 -0.543 0.000 0.582 7 W N -2.399 118.907 121.300 0.010 0.000 2.835 7 W HA 0.267 4.960 4.660 0.055 0.000 0.326 7 W C -2.213 174.293 176.519 -0.022 0.000 1.024 7 W CA -3.403 53.908 57.345 -0.056 0.000 1.267 7 W CB 0.625 29.852 29.460 -0.387 0.000 1.267 7 W HN -0.699 7.359 8.180 -0.057 0.087 0.412 8 P HA 0.253 4.883 4.420 0.105 -0.146 0.281 8 P C -0.429 177.020 177.300 0.249 0.000 1.274 8 P CA -0.317 62.877 63.100 0.157 0.000 0.794 8 P CB 1.147 32.913 31.700 0.110 0.000 1.201 9 T N -4.026 110.654 114.554 0.211 0.000 2.897 9 T HA 0.121 4.617 4.350 0.243 0.000 0.278 9 T C 1.493 176.319 174.700 0.210 0.000 0.981 9 T CA -2.461 59.763 62.100 0.207 0.000 0.973 9 T CB 2.147 71.096 68.868 0.135 0.000 1.092 9 T HN 0.456 9.204 8.240 0.180 -0.400 0.543 10 L N 0.416 121.728 121.223 0.147 0.000 2.291 10 L HA -0.047 4.355 4.340 0.104 0.000 0.214 10 L C 1.251 178.222 176.870 0.168 0.000 1.120 10 L CA 2.069 56.970 54.840 0.102 0.000 0.799 10 L CB -0.244 41.808 42.059 -0.011 0.000 0.925 10 L HN 0.518 8.823 8.230 0.126 0.000 0.446 11 K N 0.191 120.675 120.400 0.139 0.000 2.148 11 K HA -0.331 4.084 4.320 0.158 0.000 0.204 11 K C 1.953 178.690 176.600 0.228 0.000 1.050 11 K CA 2.950 59.325 56.287 0.146 0.000 0.942 11 K CB -0.484 32.037 32.500 0.034 0.000 0.724 11 K HN -0.457 7.830 8.250 0.103 0.025 0.446 12 D N -0.841 119.685 120.400 0.209 0.000 2.228 12 D HA -0.275 4.476 4.640 0.185 0.000 0.203 12 D C 1.664 178.063 176.300 0.166 0.000 0.988 12 D CA 3.337 57.472 54.000 0.224 0.000 0.864 12 D CB -0.451 40.544 40.800 0.324 0.000 0.928 12 D HN -0.519 7.854 8.370 0.198 0.116 0.469 13 A N -0.453 122.446 122.820 0.133 0.000 1.972 13 A HA -0.210 3.927 4.320 -0.306 0.000 0.219 13 A C 1.700 179.204 177.584 -0.133 0.000 1.169 13 A CA 2.287 54.258 52.037 -0.111 0.000 0.635 13 A CB -0.533 18.384 19.000 -0.137 0.000 0.810 13 A HN -0.490 7.633 8.150 0.203 0.148 0.446 14 Y N -3.326 116.946 120.300 -0.047 0.000 2.488 14 Y HA -0.097 4.426 4.550 -0.044 0.000 0.319 14 Y C 0.011 175.894 175.900 -0.028 0.000 1.212 14 Y CA 0.421 58.501 58.100 -0.033 0.000 1.273 14 Y CB -0.743 37.713 38.460 -0.008 0.000 1.074 14 Y HN -0.231 8.188 8.280 0.469 0.143 0.503 15 E N 0.250 120.484 120.200 0.057 0.000 2.173 15 E HA 0.346 4.740 4.350 0.074 0.000 0.249 15 E C -2.303 174.271 176.600 -0.044 0.000 0.923 15 E CA -4.089 52.335 56.400 0.040 0.000 0.754 15 E CB 0.619 30.360 29.700 0.069 0.000 1.177 15 E HN -0.659 7.495 8.360 0.009 0.212 0.430 16 P HA -0.049 4.286 4.420 -0.141 0.000 0.271 16 P C -1.268 175.965 177.300 -0.112 0.000 1.238 16 P CA -0.530 62.523 63.100 -0.078 0.000 0.794 16 P CB 0.901 32.589 31.700 -0.020 0.000 0.959 17 L N -1.324 119.791 121.223 -0.181 0.000 2.322 17 L HA 0.219 4.130 4.340 -0.714 0.000 0.269 17 L C -0.238 176.508 176.870 -0.207 0.000 1.012 17 L CA -0.926 53.684 54.840 -0.384 0.000 0.815 17 L CB 2.462 44.332 42.059 -0.314 0.000 1.295 17 L HN -0.121 8.018 8.230 -0.152 0.000 0.438 18 Y N -0.187 120.112 120.300 -0.001 0.000 2.316 18 Y HA 0.221 4.769 4.550 -0.003 0.000 0.324 18 Y C -0.326 175.576 175.900 0.005 0.000 1.267 18 Y CA -4.025 54.077 58.100 0.002 0.000 1.311 18 Y CB -1.224 37.243 38.460 0.011 0.000 1.267 18 Y HN 0.089 7.501 8.280 -1.447 0.000 0.516 19 P HA -0.289 4.163 4.420 0.052 0.000 0.219 19 P C 1.113 178.465 177.300 0.087 0.000 1.146 19 P CA 2.147 65.297 63.100 0.084 0.000 0.808 19 P CB 0.322 32.064 31.700 0.070 0.000 0.779 20 Q N -2.240 117.638 119.800 0.130 0.000 2.083 20 Q HA -0.224 4.167 4.340 0.085 0.000 0.198 20 Q C 2.283 178.340 176.000 0.094 0.000 0.969 20 Q CA 3.435 59.306 55.803 0.113 0.000 0.838 20 Q CB -1.192 27.629 28.738 0.138 0.000 0.900 20 Q HN 0.439 8.794 8.270 0.184 0.027 0.436 21 Q N -1.002 118.848 119.800 0.083 0.000 2.096 21 Q HA -0.255 4.109 4.340 0.039 0.000 0.204 21 Q C 2.694 178.700 176.000 0.011 0.000 0.982 21 Q CA 3.058 58.861 55.803 0.000 0.000 0.850 21 Q CB -0.786 27.831 28.738 -0.202 0.000 0.901 21 Q HN 0.196 8.550 8.270 0.139 0.000 0.422 22 L N -0.776 120.449 121.223 0.003 0.000 2.109 22 L HA -0.252 4.110 4.340 0.036 0.000 0.207 22 L C 1.615 178.540 176.870 0.090 0.000 1.086 22 L CA 2.881 57.742 54.840 0.034 0.000 0.760 22 L CB -0.027 42.032 42.059 0.002 0.000 0.910 22 L HN -0.285 7.940 8.230 -0.009 0.000 0.437 23 E N -0.222 120.022 120.200 0.074 0.000 2.208 23 E HA -0.293 4.109 4.350 0.086 0.000 0.193 23 E C 2.515 179.157 176.600 0.069 0.000 0.988 23 E CA 2.761 59.206 56.400 0.074 0.000 0.828 23 E CB 0.026 29.761 29.700 0.059 0.000 0.763 23 E HN -0.501 7.819 8.360 0.062 0.078 0.478 24 I N 0.177 120.789 120.570 0.069 0.000 2.142 24 I HA -0.436 3.943 4.170 0.054 -0.176 0.240 24 I C 1.934 178.095 176.117 0.072 0.000 1.078 24 I CA 4.233 65.571 61.300 0.064 0.000 1.343 24 I CB 0.206 38.245 38.000 0.065 0.000 1.046 24 I HN 0.323 8.367 8.210 0.069 0.207 0.405 25 L N -2.232 119.050 121.223 0.099 0.000 2.127 25 L HA -0.462 3.943 4.340 0.109 0.000 0.211 25 L C 2.314 179.243 176.870 0.098 0.000 1.089 25 L CA 3.298 58.215 54.840 0.128 0.000 0.757 25 L CB -0.783 41.398 42.059 0.203 0.000 0.899 25 L HN -0.671 7.618 8.230 0.099 0.000 0.434 26 R N -2.555 117.997 120.500 0.086 0.000 2.092 26 R HA -0.341 3.931 4.340 -0.112 0.000 0.231 26 R C 2.239 178.528 176.300 -0.018 0.000 1.119 26 R CA 3.650 59.744 56.100 -0.010 0.000 0.970 26 R CB -0.485 29.826 30.300 0.018 0.000 0.864 26 R HN -0.484 7.737 8.270 0.114 0.117 0.440 27 Q N -0.187 119.621 119.800 0.013 0.000 2.084 27 Q HA -0.355 3.986 4.340 0.000 0.000 0.202 27 Q C 2.673 178.675 176.000 0.004 0.000 0.978 27 Q CA 3.288 59.096 55.803 0.008 0.000 0.844 27 Q CB -0.418 28.333 28.738 0.021 0.000 0.898 27 Q HN -0.269 7.915 8.270 0.034 0.106 0.426 28 Q N -0.311 119.498 119.800 0.015 0.000 2.172 28 Q HA -0.210 4.138 4.340 0.013 0.000 0.200 28 Q C 2.591 178.590 176.000 -0.001 0.000 0.964 28 Q CA 2.623 58.435 55.803 0.016 0.000 0.855 28 Q CB -0.331 28.428 28.738 0.036 0.000 0.918 28 Q HN -0.500 7.782 8.270 0.028 0.005 0.444 29 V N 0.312 120.213 119.914 -0.023 0.000 2.302 29 V HA -0.489 3.610 4.120 -0.034 0.000 0.243 29 V C 1.761 177.815 176.094 -0.066 0.000 1.036 29 V CA 4.413 66.676 62.300 -0.061 0.000 1.020 29 V CB 0.349 32.080 31.823 -0.153 0.000 0.657 29 V HN -0.344 7.724 8.190 -0.020 0.109 0.453 30 V N -0.696 119.175 119.914 -0.072 0.000 2.358 30 V HA -0.544 3.598 4.120 -0.064 -0.061 0.246 30 V C 2.486 178.562 176.094 -0.031 0.000 1.047 30 V CA 4.826 67.092 62.300 -0.056 0.000 1.035 30 V CB -0.385 31.408 31.823 -0.050 0.000 0.658 30 V HN 0.703 8.727 8.190 -0.077 0.119 0.452 31 S N -0.241 115.447 115.700 -0.020 0.000 2.400 31 S HA -0.287 4.178 4.470 -0.009 0.000 0.232 31 S C 1.265 175.859 174.600 -0.010 0.000 1.025 31 S CA 3.202 61.395 58.200 -0.010 0.000 0.993 31 S CB -0.104 63.095 63.200 -0.003 0.000 0.808 31 S HN 0.041 8.225 8.310 -0.020 0.114 0.478 32 E N -2.641 117.551 120.200 -0.013 0.000 2.481 32 E HA -0.009 4.337 4.350 -0.006 0.000 0.195 32 E C 0.432 177.024 176.600 -0.013 0.000 1.047 32 E CA 0.082 56.477 56.400 -0.010 0.000 0.867 32 E CB 0.492 30.188 29.700 -0.007 0.000 0.858 32 E HN -0.743 7.484 8.360 -0.017 0.123 0.513 33 G N -2.138 106.651 108.800 -0.019 0.000 2.260 33 G HA2 -0.143 3.807 3.960 -0.017 0.000 0.179 33 G HA3 -0.143 3.808 3.960 -0.015 0.000 0.179 33 G C -0.172 174.711 174.900 -0.029 0.000 1.002 33 G CA -0.501 44.587 45.100 -0.019 0.000 0.677 33 G HN 0.076 8.141 8.290 -0.023 0.211 0.486 34 G N 1.384 110.159 108.800 -0.041 0.000 2.833 34 G HA2 -0.301 3.668 3.960 -0.094 0.000 0.260 34 G HA3 -0.301 3.622 3.960 -0.061 0.000 0.260 34 G C -2.092 172.775 174.900 -0.054 0.000 1.412 34 G CA 0.571 45.632 45.100 -0.065 0.000 0.986 34 G HN 0.037 8.244 8.290 -0.039 0.059 0.556 35 P HA -0.071 4.336 4.420 -0.020 0.000 0.216 35 P C 0.052 177.346 177.300 -0.009 0.000 1.150 35 P CA 1.908 64.996 63.100 -0.020 0.000 0.837 35 P CB 0.013 31.707 31.700 -0.010 0.000 0.786 36 T N -5.682 108.865 114.554 -0.010 0.000 3.227 36 T HA -0.143 4.207 4.350 0.000 0.000 0.257 36 T C 0.288 174.985 174.700 -0.004 0.000 1.162 36 T CA -0.235 61.862 62.100 -0.004 0.000 1.051 36 T CB -0.466 68.399 68.868 -0.005 0.000 0.953 36 T HN -0.295 7.923 8.240 -0.015 0.012 0.535 37 A N 2.121 124.937 122.820 -0.007 0.000 2.366 37 A HA 0.009 4.327 4.320 -0.003 0.000 0.249 37 A C 0.237 177.828 177.584 0.011 0.000 1.084 37 A CA -0.250 51.786 52.037 -0.002 0.000 0.794 37 A CB 0.788 19.782 19.000 -0.010 0.000 1.034 37 A HN -0.364 7.551 8.150 -0.013 0.227 0.491 38 T N -1.500 113.063 114.554 0.014 0.000 2.724 38 T HA -0.104 4.253 4.350 0.012 0.000 0.324 38 T C 1.282 176.004 174.700 0.037 0.000 1.071 38 T CA -0.458 61.653 62.100 0.018 0.000 1.061 38 T CB 0.656 69.532 68.868 0.012 0.000 0.990 38 T HN 0.031 8.278 8.240 0.011 0.000 0.543 39 I N 1.225 121.816 120.570 0.035 0.000 2.252 39 I HA -0.481 3.738 4.170 0.083 0.000 0.245 39 I C 1.776 177.953 176.117 0.101 0.000 1.102 39 I CA 3.949 65.288 61.300 0.065 0.000 1.385 39 I CB -0.239 37.783 38.000 0.036 0.000 1.064 39 I HN 0.319 8.539 8.210 0.017 0.000 0.414 40 Q N -1.526 118.304 119.800 0.051 0.000 2.234 40 Q HA -0.354 4.013 4.340 0.045 0.000 0.206 40 Q C 2.493 178.577 176.000 0.140 0.000 0.980 40 Q CA 3.549 59.389 55.803 0.061 0.000 0.869 40 Q CB -0.560 28.175 28.738 -0.004 0.000 0.912 40 Q HN 0.561 8.841 8.270 0.017 0.000 0.436 41 S N 0.030 115.795 115.700 0.110 0.000 2.371 41 S HA -0.245 4.297 4.470 0.121 0.000 0.224 41 S C 1.763 176.461 174.600 0.163 0.000 1.029 41 S CA 3.204 61.473 58.200 0.115 0.000 0.978 41 S CB -0.203 63.033 63.200 0.061 0.000 0.833 41 S HN -0.459 7.762 8.310 0.078 0.136 0.466 42 R N 2.178 122.774 120.500 0.160 0.000 2.073 42 R HA -0.187 4.269 4.340 0.193 0.000 0.229 42 R C 1.706 178.160 176.300 0.257 0.000 1.120 42 R CA 2.323 58.539 56.100 0.193 0.000 0.967 42 R CB -0.480 29.904 30.300 0.142 0.000 0.862 42 R HN -0.809 7.464 8.270 0.131 0.076 0.436 43 F N 0.536 120.552 119.950 0.109 0.000 2.091 43 F HA -0.498 4.087 4.527 0.097 0.000 0.299 43 F C 1.226 177.126 175.800 0.165 0.000 1.103 43 F CA 3.973 62.028 58.000 0.092 0.000 1.228 43 F CB 0.122 39.122 39.000 0.000 0.000 0.984 43 F HN 0.583 8.978 8.300 0.340 0.109 0.477 44 N N -1.843 117.071 118.700 0.357 0.000 2.188 44 N HA -0.389 4.564 4.740 0.354 0.000 0.184 44 N C 1.812 177.482 175.510 0.266 0.000 1.018 44 N CA 2.697 55.940 53.050 0.321 0.000 0.858 44 N CB -0.096 38.572 38.487 0.302 0.000 0.989 44 N HN -0.710 7.914 8.380 0.406 0.000 0.426 45 Y N 1.355 121.721 120.300 0.110 0.000 2.207 45 Y HA -0.473 4.116 4.550 0.065 0.000 0.287 45 Y C 1.109 177.030 175.900 0.035 0.000 1.156 45 Y CA 3.284 61.422 58.100 0.065 0.000 1.182 45 Y CB -0.202 38.287 38.460 0.048 0.000 0.979 45 Y HN -0.624 7.779 8.280 0.348 0.086 0.521 46 A N -1.858 120.947 122.820 -0.026 0.000 2.016 46 A HA -0.272 3.902 4.320 -0.243 0.000 0.217 46 A C 1.062 178.600 177.584 -0.077 0.000 1.162 46 A CA 2.378 54.337 52.037 -0.130 0.000 0.662 46 A CB -0.802 18.150 19.000 -0.081 0.000 0.812 46 A HN -0.095 8.095 8.150 0.088 0.013 0.450 47 W N -0.332 120.857 121.300 -0.185 0.000 2.379 47 W HA -0.307 4.311 4.660 -0.069 0.000 0.307 47 W C 1.564 178.012 176.519 -0.117 0.000 1.200 47 W CA 2.419 59.712 57.345 -0.086 0.000 1.297 47 W CB 0.442 29.933 29.460 0.053 0.000 1.140 47 W HN -0.823 7.288 8.180 0.134 0.149 0.507 48 G N -2.093 106.570 108.800 -0.229 0.000 2.422 48 G HA2 -0.398 3.249 3.960 -0.520 0.000 0.218 48 G HA3 -0.398 3.424 3.960 -0.230 0.000 0.218 48 G C 1.002 175.662 174.900 -0.401 0.000 1.140 48 G CA 1.779 46.657 45.100 -0.369 0.000 0.775 48 G HN -0.416 7.875 8.290 0.001 0.000 0.545 49 L N -1.758 119.227 121.223 -0.397 0.000 2.201 49 L HA -0.223 3.921 4.340 -0.326 0.000 0.212 49 L C 1.016 177.695 176.870 -0.318 0.000 1.105 49 L CA 1.803 56.428 54.840 -0.358 0.000 0.775 49 L CB 0.028 41.854 42.059 -0.388 0.000 0.913 49 L HN -0.925 7.051 8.230 -0.402 0.014 0.440 50 I N -4.389 115.960 120.570 -0.369 0.000 2.500 50 I HA -0.262 3.887 4.170 -0.272 -0.143 0.252 50 I C 1.603 177.450 176.117 -0.450 0.000 1.142 50 I CA 2.241 63.321 61.300 -0.367 0.000 1.451 50 I CB 0.403 38.187 38.000 -0.360 0.000 1.093 50 I HN -0.875 6.960 8.210 -0.395 0.138 0.430 51 K N -2.412 117.641 120.400 -0.578 0.000 2.439 51 K HA -0.181 3.839 4.320 -0.500 0.000 0.197 51 K C 0.674 177.075 176.600 -0.332 0.000 1.041 51 K CA 1.233 57.218 56.287 -0.504 0.000 0.970 51 K CB -0.129 32.035 32.500 -0.560 0.000 0.773 51 K HN -0.750 7.003 8.250 -0.663 0.100 0.479 52 S N -1.028 114.497 115.700 -0.292 0.000 2.573 52 S HA -0.203 4.158 4.470 -0.181 0.000 0.277 52 S C 0.907 175.394 174.600 -0.188 0.000 1.346 52 S CA 0.089 58.165 58.200 -0.207 0.000 1.034 52 S CB 0.818 63.908 63.200 -0.183 0.000 0.879 52 S HN -0.676 7.279 8.310 -0.324 0.160 0.528 53 T N -0.628 113.839 114.554 -0.144 0.000 3.014 53 T HA -0.116 4.136 4.350 -0.163 0.000 0.263 53 T C 0.139 174.771 174.700 -0.114 0.000 1.078 53 T CA 1.186 63.207 62.100 -0.131 0.000 1.135 53 T CB 0.221 69.033 68.868 -0.093 0.000 0.895 53 T HN 0.128 8.295 8.240 -0.122 0.000 0.480 54 D N 2.968 123.307 120.400 -0.102 0.000 2.341 54 D HA 0.073 4.667 4.640 -0.077 0.000 0.245 54 D C 0.653 176.893 176.300 -0.100 0.000 1.106 54 D CA 0.323 54.271 54.000 -0.087 0.000 0.905 54 D CB 1.219 41.976 40.800 -0.071 0.000 1.202 54 D HN -0.570 7.738 8.370 -0.103 0.000 0.426 55 V N 1.413 121.274 119.914 -0.088 0.000 3.041 55 V HA -0.269 3.787 4.120 -0.108 0.000 0.260 55 V C 0.442 176.486 176.094 -0.084 0.000 1.105 55 V CA 2.341 64.585 62.300 -0.093 0.000 1.125 55 V CB 0.786 32.558 31.823 -0.084 0.000 0.730 55 V HN 0.291 8.435 8.190 -0.076 0.000 0.479 56 N N -0.308 118.348 118.700 -0.073 0.000 2.120 56 N HA -0.366 4.341 4.740 -0.054 0.000 0.188 56 N C 1.379 176.845 175.510 -0.073 0.000 1.024 56 N CA 3.575 56.588 53.050 -0.061 0.000 0.852 56 N CB -0.389 38.069 38.487 -0.049 0.000 1.003 56 N HN 0.292 8.580 8.380 -0.070 0.050 0.424 57 D N -1.192 119.151 120.400 -0.095 0.000 2.234 57 D HA -0.122 4.450 4.640 -0.114 0.000 0.205 57 D C 1.956 178.174 176.300 -0.137 0.000 0.962 57 D CA 3.453 57.378 54.000 -0.125 0.000 0.855 57 D CB -0.197 40.510 40.800 -0.156 0.000 0.951 57 D HN -0.422 7.890 8.370 -0.097 0.000 0.500 58 E N 0.176 120.299 120.200 -0.129 0.000 2.072 58 E HA -0.235 4.027 4.350 -0.147 0.000 0.190 58 E C 1.923 178.466 176.600 -0.095 0.000 0.982 58 E CA 3.045 59.368 56.400 -0.127 0.000 0.803 58 E CB -0.312 29.311 29.700 -0.128 0.000 0.755 58 E HN -0.464 7.700 8.360 -0.122 0.122 0.453 59 R N -1.863 118.589 120.500 -0.080 0.000 2.148 59 R HA -0.236 4.070 4.340 -0.057 0.000 0.223 59 R C 2.023 178.297 176.300 -0.044 0.000 1.088 59 R CA 3.000 59.065 56.100 -0.058 0.000 0.985 59 R CB -0.463 29.807 30.300 -0.051 0.000 0.880 59 R HN -0.352 7.868 8.270 -0.083 0.000 0.451 60 L N 0.431 121.624 121.223 -0.051 0.000 2.068 60 L HA -0.116 4.218 4.340 -0.009 0.000 0.204 60 L C 1.486 178.335 176.870 -0.034 0.000 1.076 60 L CA 2.394 57.216 54.840 -0.031 0.000 0.753 60 L CB -0.422 41.616 42.059 -0.035 0.000 0.910 60 L HN -0.725 7.336 8.230 -0.068 0.128 0.439 61 G N -1.451 107.303 108.800 -0.076 0.000 2.418 61 G HA2 -0.324 3.594 3.960 -0.069 0.000 0.217 61 G HA3 -0.324 3.572 3.960 -0.107 0.000 0.217 61 G C 1.136 176.016 174.900 -0.034 0.000 1.158 61 G CA 2.293 47.348 45.100 -0.075 0.000 0.771 61 G HN -0.141 8.088 8.290 -0.102 0.000 0.545 62 V N 2.425 122.318 119.914 -0.035 0.000 2.287 62 V HA -0.550 3.559 4.120 -0.019 0.000 0.248 62 V C 1.602 177.694 176.094 -0.004 0.000 1.053 62 V CA 4.595 66.882 62.300 -0.021 0.000 1.027 62 V CB -0.496 31.311 31.823 -0.026 0.000 0.646 62 V HN -0.268 7.892 8.190 -0.051 0.000 0.447 63 K N -0.620 119.782 120.400 0.004 0.000 2.103 63 K HA -0.313 4.022 4.320 0.025 0.000 0.207 63 K C 2.776 179.400 176.600 0.041 0.000 1.048 63 K CA 3.390 59.691 56.287 0.023 0.000 0.930 63 K CB -0.182 32.332 32.500 0.024 0.000 0.716 63 K HN -0.938 7.309 8.250 -0.005 0.000 0.444 64 I N -0.144 120.452 120.570 0.044 0.000 2.163 64 I HA -0.477 3.742 4.170 0.080 0.000 0.240 64 I C 1.682 177.842 176.117 0.072 0.000 1.081 64 I CA 3.969 65.311 61.300 0.070 0.000 1.353 64 I CB 0.189 38.241 38.000 0.086 0.000 1.054 64 I HN -0.576 7.555 8.210 0.029 0.096 0.407 65 L N -1.856 119.394 121.223 0.044 0.000 2.189 65 L HA -0.378 4.018 4.340 0.093 0.000 0.214 65 L C 2.511 179.432 176.870 0.086 0.000 1.097 65 L CA 3.184 58.062 54.840 0.062 0.000 0.764 65 L CB -0.588 41.487 42.059 0.028 0.000 0.900 65 L HN 0.311 8.553 8.230 0.021 0.000 0.436 66 T N -0.796 113.791 114.554 0.054 0.000 3.014 66 T HA -0.193 4.186 4.350 0.048 0.000 0.263 66 T C 1.639 176.427 174.700 0.147 0.000 1.078 66 T CA 4.067 66.209 62.100 0.070 0.000 1.135 66 T CB -0.721 68.165 68.868 0.030 0.000 0.895 66 T HN -0.219 7.913 8.240 0.039 0.131 0.480 67 D N 3.465 123.935 120.400 0.116 0.000 2.103 67 D HA -0.104 4.602 4.640 0.110 0.000 0.199 67 D C 2.056 178.429 176.300 0.122 0.000 0.978 67 D CA 3.609 57.675 54.000 0.110 0.000 0.829 67 D CB -0.432 40.419 40.800 0.085 0.000 0.981 67 D HN -0.484 7.825 8.370 0.095 0.119 0.464 68 I N -0.639 120.012 120.570 0.136 0.000 2.454 68 I HA -0.467 3.761 4.170 0.097 0.000 0.254 68 I C 1.627 177.824 176.117 0.132 0.000 1.156 68 I CA 3.613 64.993 61.300 0.133 0.000 1.433 68 I CB -0.026 38.084 38.000 0.184 0.000 1.082 68 I HN 0.096 8.387 8.210 0.135 0.000 0.432 69 Y N 0.519 120.852 120.300 0.055 0.000 2.220 69 Y HA -0.400 4.178 4.550 0.046 0.000 0.291 69 Y C 0.507 176.433 175.900 0.042 0.000 1.129 69 Y CA 3.277 61.402 58.100 0.042 0.000 1.161 69 Y CB 0.300 38.769 38.460 0.015 0.000 0.997 69 Y HN -0.749 7.559 8.280 0.273 0.136 0.522 70 K N -3.176 117.340 120.400 0.194 0.000 2.217 70 K HA -0.205 4.147 4.320 0.053 0.000 0.202 70 K C 1.370 177.966 176.600 -0.006 0.000 1.051 70 K CA 2.249 58.594 56.287 0.096 0.000 0.952 70 K CB 0.213 32.813 32.500 0.167 0.000 0.736 70 K HN -0.528 7.899 8.250 0.295 0.000 0.453 71 E N -2.645 117.557 120.200 0.004 0.000 2.290 71 E HA -0.021 4.324 4.350 -0.008 0.000 0.197 71 E C -0.178 176.401 176.600 -0.036 0.000 0.948 71 E CA 0.106 56.502 56.400 -0.006 0.000 0.895 71 E CB 1.488 31.200 29.700 0.021 0.000 0.865 71 E HN -0.298 8.059 8.360 0.039 0.026 0.486 72 A N -0.175 122.615 122.820 -0.049 0.000 2.529 72 A HA 0.090 4.383 4.320 -0.046 0.000 0.269 72 A C -1.696 175.815 177.584 -0.123 0.000 1.509 72 A CA -0.084 51.916 52.037 -0.063 0.000 0.857 72 A CB 0.945 19.926 19.000 -0.032 0.000 1.531 72 A HN -0.260 7.749 8.150 -0.032 0.122 0.541 73 E N -2.790 117.343 120.200 -0.111 0.000 2.422 73 E HA 0.021 4.254 4.350 -0.195 0.000 0.280 73 E C 0.043 176.589 176.600 -0.089 0.000 1.091 73 E CA -0.325 55.998 56.400 -0.128 0.000 0.849 73 E CB 1.463 31.106 29.700 -0.096 0.000 1.353 73 E HN -0.192 8.117 8.360 -0.084 0.000 0.449 74 S N 1.266 116.925 115.700 -0.069 0.000 1.891 74 S HA -0.456 4.000 4.470 -0.024 0.000 0.224 74 S C 0.512 175.091 174.600 -0.036 0.000 0.993 74 S CA 2.501 60.675 58.200 -0.044 0.000 1.595 74 S CB -1.382 61.785 63.200 -0.056 0.000 2.103 74 S HN 0.530 8.797 8.310 -0.071 0.000 0.555 75 R N 1.861 122.327 120.500 -0.058 0.000 2.526 75 R HA 0.013 4.489 4.340 -0.080 -0.184 0.223 75 R C 1.117 177.446 176.300 0.047 0.000 1.250 75 R CA 0.891 56.957 56.100 -0.056 0.000 1.227 75 R CB -0.347 29.890 30.300 -0.105 0.000 1.109 75 R HN 0.474 8.556 8.270 -0.074 0.144 0.499 76 R N -0.984 119.558 120.500 0.070 0.000 2.075 76 R HA -0.291 4.249 4.340 0.335 0.000 0.226 76 R C 2.036 178.468 176.300 0.219 0.000 1.114 76 R CA 4.329 60.553 56.100 0.206 0.000 0.972 76 R CB -0.210 30.198 30.300 0.180 0.000 0.869 76 R HN 0.417 8.544 8.270 0.027 0.158 0.437 77 R N -1.106 119.488 120.500 0.157 0.000 2.080 77 R HA -0.345 4.044 4.340 0.081 0.000 0.236 77 R C 2.296 178.737 176.300 0.236 0.000 1.137 77 R CA 3.989 60.171 56.100 0.137 0.000 0.943 77 R CB -0.640 29.748 30.300 0.147 0.000 0.846 77 R HN -0.470 7.873 8.270 0.121 0.000 0.431 78 E N -0.996 119.396 120.200 0.321 0.000 2.110 78 E HA -0.262 4.527 4.350 0.731 0.000 0.193 78 E C 2.247 179.067 176.600 0.367 0.000 0.988 78 E CA 3.374 60.007 56.400 0.389 0.000 0.804 78 E CB -0.864 28.827 29.700 -0.016 0.000 0.745 78 E HN 0.223 8.724 8.360 0.235 0.000 0.458 79 C N 0.032 119.513 119.300 0.301 0.000 2.489 79 C HA -0.309 4.353 4.460 0.338 0.000 0.279 79 C C 1.795 176.891 174.990 0.176 0.000 1.266 79 C CA 5.588 64.778 59.018 0.287 0.000 1.707 79 C CB -0.168 27.754 27.740 0.303 0.000 2.059 79 C HN -0.527 7.757 8.230 0.248 0.095 0.481 80 L N -0.065 121.241 121.223 0.139 0.000 2.043 80 L HA -0.507 3.745 4.340 -0.146 0.000 0.212 80 L C 1.741 178.703 176.870 0.153 0.000 1.075 80 L CA 3.589 58.466 54.840 0.061 0.000 0.752 80 L CB -0.714 41.428 42.059 0.138 0.000 0.891 80 L HN 0.693 8.926 8.230 0.197 0.115 0.432 81 Y N -0.697 119.663 120.300 0.100 0.000 2.133 81 Y HA -0.429 4.140 4.550 0.032 0.000 0.287 81 Y C 1.930 177.979 175.900 0.249 0.000 1.134 81 Y CA 3.960 62.124 58.100 0.106 0.000 1.133 81 Y CB 0.234 38.692 38.460 -0.004 0.000 0.987 81 Y HN -0.193 8.285 8.280 0.338 0.005 0.502 82 Y N -1.848 118.579 120.300 0.211 0.000 2.274 82 Y HA -0.376 4.283 4.550 0.181 0.000 0.290 82 Y C 2.264 178.181 175.900 0.027 0.000 1.145 82 Y CA 3.753 61.949 58.100 0.160 0.000 1.203 82 Y CB -0.474 38.121 38.460 0.224 0.000 0.984 82 Y HN 0.015 8.699 8.280 0.854 0.109 0.533 83 L N -1.376 119.921 121.223 0.123 0.000 2.093 83 L HA -0.431 3.905 4.340 -0.007 0.000 0.208 83 L C 2.357 179.234 176.870 0.011 0.000 1.085 83 L CA 3.473 58.298 54.840 -0.026 0.000 0.755 83 L CB -0.569 41.310 42.059 -0.299 0.000 0.904 83 L HN 0.942 9.135 8.230 0.154 0.129 0.435 84 T N 1.823 116.382 114.554 0.008 0.000 2.746 84 T HA -0.463 3.952 4.350 0.108 0.000 0.267 84 T C 1.800 176.494 174.700 -0.009 0.000 1.039 84 T CA 5.271 67.382 62.100 0.018 0.000 1.142 84 T CB -0.221 68.610 68.868 -0.062 0.000 0.866 84 T HN -0.473 7.682 8.240 -0.003 0.083 0.444 85 I N 1.016 121.522 120.570 -0.108 0.000 2.233 85 I HA -0.433 3.698 4.170 -0.066 0.000 0.243 85 I C 1.904 178.022 176.117 0.002 0.000 1.093 85 I CA 3.850 65.101 61.300 -0.081 0.000 1.380 85 I CB -0.190 37.717 38.000 -0.155 0.000 1.067 85 I HN -0.478 7.630 8.210 -0.170 0.000 0.413 86 G N -1.591 107.201 108.800 -0.012 0.000 2.432 86 G HA2 -0.264 3.658 3.960 -0.063 0.000 0.219 86 G HA3 -0.264 3.682 3.960 -0.023 0.000 0.219 86 G C 0.612 175.499 174.900 -0.022 0.000 1.135 86 G CA 2.042 47.125 45.100 -0.029 0.000 0.767 86 G HN 0.299 8.477 8.290 -0.006 0.108 0.550 87 C N 1.305 120.610 119.300 0.009 0.000 2.475 87 C HA -0.242 4.186 4.460 -0.052 0.000 0.279 87 C C 1.086 176.042 174.990 -0.056 0.000 1.322 87 C CA 4.605 63.614 59.018 -0.016 0.000 1.734 87 C CB 0.308 28.075 27.740 0.046 0.000 2.005 87 C HN 0.191 8.226 8.230 0.026 0.211 0.495 88 Y N 1.266 121.519 120.300 -0.078 0.000 2.207 88 Y HA -0.522 4.006 4.550 -0.038 0.000 0.287 88 Y C 1.479 177.321 175.900 -0.096 0.000 1.156 88 Y CA 3.688 61.763 58.100 -0.041 0.000 1.182 88 Y CB -0.073 38.412 38.460 0.041 0.000 0.979 88 Y HN 0.117 8.323 8.280 0.179 0.181 0.521 89 K N -2.833 117.544 120.400 -0.039 0.000 2.283 89 K HA -0.213 4.014 4.320 -0.155 0.000 0.202 89 K C 0.618 177.077 176.600 -0.236 0.000 1.048 89 K CA 2.377 58.581 56.287 -0.137 0.000 0.948 89 K CB 0.155 32.604 32.500 -0.086 0.000 0.742 89 K HN -0.548 7.729 8.250 0.072 0.016 0.458 90 L N -3.307 117.763 121.223 -0.255 0.000 2.741 90 L HA 0.235 4.445 4.340 -0.218 0.000 0.237 90 L C 0.013 176.631 176.870 -0.419 0.000 1.178 90 L CA -0.852 53.831 54.840 -0.260 0.000 0.973 90 L CB -0.610 41.339 42.059 -0.183 0.000 1.255 90 L HN -0.474 7.450 8.230 -0.221 0.173 0.498 91 G N -1.177 107.211 108.800 -0.686 0.000 2.420 91 G HA2 -0.373 2.063 3.960 -2.539 0.000 0.305 91 G HA3 -0.373 2.957 3.960 -1.049 0.000 0.305 91 G C 1.191 175.388 174.900 -1.170 0.000 0.971 91 G CA 1.161 45.415 45.100 -1.409 0.000 0.843 91 G HN -0.434 7.281 8.290 -0.639 0.192 0.512 92 E N 0.579 120.382 120.200 -0.661 0.000 2.424 92 E HA 0.022 4.212 4.350 -0.268 0.000 0.237 92 E C -0.190 176.262 176.600 -0.246 0.000 1.381 92 E CA -1.846 54.354 56.400 -0.334 0.000 1.587 92 E CB -2.324 27.273 29.700 -0.171 0.000 1.398 92 E HN -0.479 7.501 8.360 -0.546 0.052 0.439 93 Y N -1.075 119.207 120.300 -0.030 0.000 2.516 93 Y HA -0.501 4.066 4.550 0.028 0.000 0.284 93 Y C 1.800 177.695 175.900 -0.009 0.000 1.166 93 Y CA 2.458 60.557 58.100 -0.002 0.000 1.350 93 Y CB -1.441 37.016 38.460 -0.004 0.000 0.967 93 Y HN -0.039 7.375 8.280 -1.217 0.136 0.568 94 S N 0.195 115.943 115.700 0.080 0.000 2.371 94 S HA -0.270 4.223 4.470 0.038 0.000 0.224 94 S C 1.818 176.397 174.600 -0.035 0.000 1.029 94 S CA 3.014 61.228 58.200 0.023 0.000 0.978 94 S CB -0.780 62.418 63.200 -0.003 0.000 0.833 94 S HN -0.023 8.238 8.310 0.030 0.067 0.466 95 M N 1.421 121.000 119.600 -0.036 0.000 2.160 95 M HA -0.075 4.251 4.480 -0.257 0.000 0.264 95 M C 2.016 178.318 176.300 0.005 0.000 1.073 95 M CA 1.194 56.443 55.300 -0.086 0.000 1.142 95 M CB -1.479 31.156 32.600 0.057 0.000 1.358 95 M HN 0.063 8.341 8.290 -0.020 0.000 0.422 96 A N -0.446 122.446 122.820 0.121 0.000 1.883 96 A HA -0.361 4.132 4.320 0.288 0.000 0.217 96 A C 1.410 179.074 177.584 0.132 0.000 1.186 96 A CA 3.492 55.642 52.037 0.189 0.000 0.624 96 A CB -1.061 18.051 19.000 0.187 0.000 0.822 96 A HN -0.312 7.888 8.150 0.083 0.000 0.444 97 K N -1.515 118.938 120.400 0.089 0.000 2.032 97 K HA -0.420 3.941 4.320 0.067 0.000 0.209 97 K C 2.345 178.946 176.600 0.003 0.000 1.048 97 K CA 3.447 59.766 56.287 0.052 0.000 0.927 97 K CB -0.086 32.439 32.500 0.042 0.000 0.712 97 K HN 0.015 8.210 8.250 0.103 0.117 0.441 98 R N -2.085 118.359 120.500 -0.094 0.000 2.081 98 R HA -0.323 3.964 4.340 -0.087 0.000 0.235 98 R C 2.810 179.025 176.300 -0.141 0.000 1.131 98 R CA 3.541 59.537 56.100 -0.173 0.000 0.960 98 R CB -0.014 30.081 30.300 -0.341 0.000 0.856 98 R HN -0.697 7.500 8.270 -0.121 0.000 0.436 99 Y N -1.315 118.995 120.300 0.017 0.000 2.153 99 Y HA -0.242 4.310 4.550 0.004 0.000 0.289 99 Y C 2.380 178.311 175.900 0.051 0.000 1.127 99 Y CA 3.080 61.188 58.100 0.014 0.000 1.131 99 Y CB -0.325 38.129 38.460 -0.011 0.000 0.995 99 Y HN -0.164 7.986 8.280 -0.216 0.000 0.505 100 V N -0.358 119.687 119.914 0.217 0.000 2.490 100 V HA -0.524 3.704 4.120 0.180 0.000 0.250 100 V C 1.180 177.379 176.094 0.175 0.000 1.061 100 V CA 4.055 66.456 62.300 0.168 0.000 1.064 100 V CB 0.184 32.075 31.823 0.112 0.000 0.670 100 V HN 0.308 8.627 8.190 0.215 0.000 0.461 101 D N -1.508 118.974 120.400 0.138 0.000 2.104 101 D HA -0.319 4.433 4.640 0.186 0.000 0.194 101 D C 2.203 178.611 176.300 0.179 0.000 0.994 101 D CA 3.828 57.919 54.000 0.152 0.000 0.830 101 D CB -0.117 40.734 40.800 0.085 0.000 0.959 101 D HN 0.149 8.468 8.370 0.105 0.114 0.452 102 T N 2.394 117.036 114.554 0.146 0.000 2.746 102 T HA -0.321 4.099 4.350 0.118 0.000 0.267 102 T C 1.834 176.630 174.700 0.159 0.000 1.039 102 T CA 4.813 66.997 62.100 0.141 0.000 1.142 102 T CB 0.075 69.031 68.868 0.147 0.000 0.866 102 T HN -0.702 7.616 8.240 0.130 0.000 0.444 103 L N 2.072 123.399 121.223 0.173 0.000 2.027 103 L HA -0.308 4.104 4.340 0.119 0.000 0.206 103 L C 0.874 177.838 176.870 0.156 0.000 1.074 103 L CA 3.071 57.994 54.840 0.139 0.000 0.745 103 L CB -0.182 41.945 42.059 0.113 0.000 0.898 103 L HN -0.509 7.760 8.230 0.185 0.072 0.433 104 F N -1.442 118.544 119.950 0.061 0.000 2.216 104 F HA -0.403 4.148 4.527 0.040 0.000 0.300 104 F C 1.867 177.708 175.800 0.069 0.000 1.085 104 F CA 2.328 60.360 58.000 0.054 0.000 1.326 104 F CB 0.264 39.291 39.000 0.045 0.000 1.027 104 F HN 0.184 8.572 8.300 0.328 0.109 0.497 105 E N -0.171 120.017 120.200 -0.021 0.000 2.085 105 E HA -0.409 3.802 4.350 -0.230 0.000 0.194 105 E C 1.336 177.847 176.600 -0.149 0.000 0.994 105 E CA 2.642 58.969 56.400 -0.122 0.000 0.801 105 E CB -0.307 29.399 29.700 0.012 0.000 0.743 105 E HN -0.347 7.998 8.360 0.155 0.107 0.453 106 H N -2.650 116.341 119.070 -0.132 0.000 2.505 106 H HA -0.279 4.235 4.556 -0.069 0.000 0.295 106 H C -0.363 174.874 175.328 -0.152 0.000 1.121 106 H CA 1.468 57.453 56.048 -0.106 0.000 1.217 106 H CB 0.199 29.917 29.762 -0.074 0.000 1.357 106 H HN -0.613 7.640 8.280 0.097 0.085 0.533 107 E N -6.481 113.627 120.200 -0.154 0.000 2.833 107 E HA -0.363 3.783 4.350 -0.340 0.000 0.289 107 E C -1.564 175.004 176.600 -0.053 0.000 0.980 107 E CA 0.973 57.258 56.400 -0.192 0.000 0.897 107 E CB -1.610 27.997 29.700 -0.155 0.000 1.440 107 E HN -0.568 7.553 8.360 -0.268 0.078 0.410 108 R N -0.623 119.875 120.500 -0.003 0.000 2.428 108 R HA 0.102 4.486 4.340 0.074 0.000 0.294 108 R C 0.105 176.418 176.300 0.022 0.000 1.000 108 R CA -0.544 55.581 56.100 0.042 0.000 0.960 108 R CB 0.902 31.204 30.300 0.003 0.000 1.076 108 R HN -0.099 8.145 8.270 -0.045 0.000 0.475 109 N N 4.258 122.988 118.700 0.050 0.000 2.075 109 N HA -0.198 4.588 4.740 0.076 0.000 0.182 109 N C -0.623 174.942 175.510 0.092 0.000 1.092 109 N CA 1.121 54.215 53.050 0.073 0.000 0.957 109 N CB 0.359 38.889 38.487 0.071 0.000 1.071 109 N HN 0.280 8.693 8.380 0.055 0.000 0.456 110 N N -1.535 117.226 118.700 0.101 0.000 2.573 110 N HA -0.299 4.514 4.740 0.122 0.000 0.280 110 N C -0.283 175.292 175.510 0.107 0.000 1.187 110 N CA 0.010 53.126 53.050 0.111 0.000 0.717 110 N CB -0.298 38.252 38.487 0.104 0.000 0.899 110 N HN 0.115 8.554 8.380 0.099 0.000 0.546 111 K N 0.845 121.307 120.400 0.102 0.000 2.444 111 K HA -0.397 3.991 4.320 0.112 0.000 0.200 111 K C 0.860 177.518 176.600 0.097 0.000 1.045 111 K CA 2.914 59.260 56.287 0.098 0.000 0.934 111 K CB -0.160 32.385 32.500 0.076 0.000 0.756 111 K HN 0.501 8.807 8.250 0.095 0.000 0.477 112 Q N -1.348 118.517 119.800 0.108 0.000 2.224 112 Q HA -0.202 4.208 4.340 0.117 0.000 0.203 112 Q C 2.088 178.193 176.000 0.175 0.000 0.970 112 Q CA 2.997 58.882 55.803 0.136 0.000 0.865 112 Q CB -0.763 28.070 28.738 0.158 0.000 0.922 112 Q HN 0.109 8.359 8.270 0.107 0.085 0.445 113 V N 0.115 120.124 119.914 0.158 0.000 2.323 113 V HA -0.353 3.956 4.120 0.314 0.000 0.244 113 V C 1.853 178.022 176.094 0.124 0.000 1.041 113 V CA 4.317 66.737 62.300 0.200 0.000 1.025 113 V CB -0.734 31.191 31.823 0.170 0.000 0.656 113 V HN 0.442 8.575 8.190 0.120 0.129 0.451 114 G N -1.407 107.458 108.800 0.109 0.000 2.442 114 G HA2 -0.355 3.481 3.960 -0.206 0.000 0.219 114 G HA3 -0.355 3.615 3.960 0.016 0.000 0.219 114 G C 0.610 175.480 174.900 -0.050 0.000 1.141 114 G CA 2.251 47.333 45.100 -0.029 0.000 0.763 114 G HN -0.443 7.940 8.290 0.155 0.000 0.554 115 A N 1.525 124.350 122.820 0.008 0.000 1.874 115 A HA -0.271 4.032 4.320 -0.029 0.000 0.214 115 A C 1.256 178.826 177.584 -0.023 0.000 1.189 115 A CA 2.514 54.546 52.037 -0.008 0.000 0.615 115 A CB -0.181 18.830 19.000 0.017 0.000 0.830 115 A HN -0.287 7.799 8.150 0.049 0.093 0.443 116 L N -0.576 120.653 121.223 0.009 0.000 2.012 116 L HA -0.361 3.923 4.340 -0.092 0.000 0.210 116 L C 1.446 178.282 176.870 -0.057 0.000 1.073 116 L CA 2.826 57.640 54.840 -0.043 0.000 0.748 116 L CB -0.408 41.635 42.059 -0.027 0.000 0.891 116 L HN 0.121 8.272 8.230 0.065 0.118 0.431 117 K N -1.810 118.566 120.400 -0.039 0.000 2.211 117 K HA -0.435 3.871 4.320 -0.024 0.000 0.204 117 K C 1.821 178.374 176.600 -0.078 0.000 1.047 117 K CA 3.593 59.843 56.287 -0.061 0.000 0.935 117 K CB -0.401 32.018 32.500 -0.135 0.000 0.728 117 K HN 0.429 8.564 8.250 -0.012 0.107 0.452 118 S N -1.827 113.822 115.700 -0.086 0.000 2.423 118 S HA -0.200 4.215 4.470 -0.091 0.000 0.231 118 S C 1.975 176.541 174.600 -0.056 0.000 1.014 118 S CA 2.776 60.929 58.200 -0.079 0.000 0.965 118 S CB -0.510 62.648 63.200 -0.070 0.000 0.785 118 S HN -0.599 7.511 8.310 -0.082 0.151 0.495 119 M N 2.703 122.271 119.600 -0.054 0.000 2.200 119 M HA -0.201 4.274 4.480 -0.008 0.000 0.265 119 M C 2.042 178.378 176.300 0.060 0.000 1.066 119 M CA 2.804 58.093 55.300 -0.018 0.000 1.127 119 M CB -0.254 32.243 32.600 -0.172 0.000 1.379 119 M HN -0.440 7.673 8.290 -0.072 0.133 0.420 120 V N -0.142 119.817 119.914 0.074 0.000 2.323 120 V HA -0.488 3.753 4.120 0.202 0.000 0.244 120 V C 1.901 177.976 176.094 -0.032 0.000 1.041 120 V CA 4.834 67.200 62.300 0.109 0.000 1.025 120 V CB -0.465 31.447 31.823 0.148 0.000 0.656 120 V HN -0.646 7.563 8.190 0.031 0.000 0.451 121 E N -0.660 119.516 120.200 -0.041 0.000 2.107 121 E HA -0.322 3.995 4.350 -0.054 0.000 0.191 121 E C 2.201 178.749 176.600 -0.086 0.000 0.982 121 E CA 3.213 59.574 56.400 -0.064 0.000 0.809 121 E CB -0.009 29.647 29.700 -0.073 0.000 0.756 121 E HN 0.435 8.661 8.360 -0.035 0.113 0.459 122 D N -0.712 119.638 120.400 -0.084 0.000 2.178 122 D HA -0.195 4.402 4.640 -0.071 0.000 0.202 122 D C 2.478 178.704 176.300 -0.123 0.000 0.974 122 D CA 3.155 57.105 54.000 -0.082 0.000 0.841 122 D CB -0.495 40.269 40.800 -0.059 0.000 0.953 122 D HN 0.095 8.302 8.370 -0.071 0.120 0.478 123 K N -0.826 119.454 120.400 -0.200 0.000 2.167 123 K HA -0.086 4.085 4.320 -0.249 0.000 0.203 123 K C 2.569 178.949 176.600 -0.367 0.000 1.052 123 K CA 2.093 58.163 56.287 -0.362 0.000 0.956 123 K CB 0.022 32.078 32.500 -0.739 0.000 0.735 123 K HN -0.567 7.560 8.250 -0.179 0.016 0.451 124 I N -0.823 119.578 120.570 -0.281 0.000 2.617 124 I HA -0.373 3.704 4.170 -0.156 0.000 0.256 124 I C 0.572 176.635 176.117 -0.091 0.000 1.167 124 I CA 2.646 63.855 61.300 -0.152 0.000 1.469 124 I CB 0.038 37.996 38.000 -0.070 0.000 1.098 124 I HN -0.539 7.433 8.210 -0.243 0.092 0.436 125 Q N -2.942 116.805 119.800 -0.089 0.000 2.107 125 Q HA -0.118 4.196 4.340 -0.044 0.000 0.195 125 Q C 2.509 178.475 176.000 -0.056 0.000 0.964 125 Q CA 1.770 57.538 55.803 -0.058 0.000 0.833 125 Q CB 0.603 29.310 28.738 -0.051 0.000 0.910 125 Q HN -0.426 7.756 8.270 -0.108 0.024 0.465 126 K N -0.997 119.361 120.400 -0.069 0.000 2.362 126 K HA -0.217 4.079 4.320 -0.039 0.000 0.200 126 K C 1.856 178.425 176.600 -0.052 0.000 1.046 126 K CA 1.697 57.952 56.287 -0.054 0.000 0.952 126 K CB -0.344 32.123 32.500 -0.055 0.000 0.753 126 K HN 0.259 8.338 8.250 -0.084 0.120 0.466 127 E N -4.215 115.943 120.200 -0.069 0.000 2.472 127 E HA -0.285 4.038 4.350 -0.045 0.000 0.200 127 E C 0.103 176.687 176.600 -0.026 0.000 1.046 127 E CA 1.099 57.469 56.400 -0.050 0.000 0.871 127 E CB -0.691 28.976 29.700 -0.056 0.000 0.806 127 E HN -0.598 7.662 8.360 -0.092 0.045 0.533 128 T N -3.296 111.242 114.554 -0.026 0.000 14.221 128 T HA -0.473 3.868 4.350 -0.015 0.000 0.419 128 T C -0.946 173.747 174.700 -0.012 0.000 1.441 128 T CA 2.112 64.203 62.100 -0.015 0.000 2.330 128 T CB -1.437 67.426 68.868 -0.008 0.000 2.755 128 T HN -0.279 7.856 8.240 -0.034 0.084 0.204 129 L N -0.224 120.996 121.223 -0.006 0.000 3.358 129 L HA 0.324 4.661 4.340 -0.005 0.000 0.169 129 L C 0.116 176.986 176.870 -0.000 0.000 1.158 129 L CA 1.717 56.555 54.840 -0.003 0.000 0.861 129 L CB 0.932 42.990 42.059 -0.002 0.000 1.597 129 L HN 0.163 8.390 8.230 -0.004 0.000 0.580 130 K N 0.214 120.614 120.400 0.001 0.000 2.551 130 K HA -0.005 4.316 4.320 0.002 0.000 0.192 130 K C -0.268 176.334 176.600 0.003 0.000 1.027 130 K CA -0.342 55.947 56.287 0.002 0.000 1.059 130 K CB -0.270 32.232 32.500 0.003 0.000 0.831 130 K HN 0.189 8.439 8.250 0.001 0.000 0.508 131 G N -0.441 108.360 108.800 0.003 0.000 2.686 131 G HA2 -0.332 3.785 3.960 0.002 0.000 0.211 131 G HA3 -0.332 3.632 3.960 0.006 0.000 0.211 131 G C -0.302 174.600 174.900 0.004 0.000 0.829 131 G CA 0.095 45.197 45.100 0.003 0.000 0.993 131 G HN -0.115 8.150 8.290 0.001 0.025 0.330 132 V N 3.805 123.721 119.914 0.004 0.000 2.546 132 V HA -0.091 4.033 4.120 0.007 0.000 0.284 132 V C 0.471 176.568 176.094 0.006 0.000 1.050 132 V CA 0.035 62.339 62.300 0.006 0.000 0.981 132 V CB 0.906 32.734 31.823 0.008 0.000 0.990 132 V HN 0.103 8.295 8.190 0.002 0.000 0.474 133 V N 6.922 126.839 119.914 0.006 0.000 3.513 133 V HA -0.019 4.103 4.120 0.004 0.000 0.311 133 V C -1.128 174.969 176.094 0.005 0.000 1.218 133 V CA -0.028 62.275 62.300 0.004 0.000 1.266 133 V CB -0.454 31.371 31.823 0.003 0.000 1.074 133 V HN 0.030 8.224 8.190 0.007 0.000 0.421 134 V N -1.851 118.067 119.914 0.006 0.000 3.625 134 V HA -0.286 3.839 4.120 0.009 0.000 0.501 134 V C -0.744 175.355 176.094 0.007 0.000 0.682 134 V CA 0.784 63.088 62.300 0.007 0.000 2.035 134 V CB -0.607 31.218 31.823 0.004 0.000 2.457 134 V HN -0.637 7.415 8.190 0.007 0.142 0.508 135 A N 7.637 130.464 122.820 0.012 0.000 2.513 135 A HA -0.051 4.277 4.320 0.014 0.000 0.274 135 A C 0.994 178.577 177.584 -0.001 0.000 1.115 135 A CA 0.743 52.788 52.037 0.013 0.000 0.792 135 A CB -0.346 18.671 19.000 0.028 0.000 1.053 135 A HN 0.357 8.517 8.150 0.016 0.000 0.515 136 G N 2.678 111.476 108.800 -0.005 0.000 2.922 136 G HA2 0.136 4.084 3.960 -0.019 0.000 0.335 136 G HA3 0.136 4.089 3.960 -0.011 0.000 0.335 136 G C -1.011 173.876 174.900 -0.021 0.000 1.016 136 G CA 0.036 45.127 45.100 -0.014 0.000 1.306 136 G HN 0.305 8.595 8.290 -0.000 0.000 0.465 137 G N 1.464 110.240 108.800 -0.039 0.000 2.428 137 G HA2 0.097 4.033 3.960 -0.040 0.000 0.305 137 G HA3 0.097 4.040 3.960 -0.029 0.000 0.305 137 G C -2.222 172.612 174.900 -0.109 0.000 1.260 137 G CA -0.100 44.971 45.100 -0.048 0.000 0.853 137 G HN -0.238 8.022 8.290 -0.050 0.000 0.480 138 V N -0.133 119.711 119.914 -0.117 0.000 3.078 138 V HA 0.181 4.041 4.120 -0.433 0.000 0.311 138 V C -1.206 174.765 176.094 -0.204 0.000 1.138 138 V CA -1.255 60.894 62.300 -0.251 0.000 1.007 138 V CB 3.459 35.190 31.823 -0.153 0.000 1.045 138 V HN -0.145 8.011 8.190 -0.055 0.000 0.432 139 H N 3.276 122.327 119.070 -0.032 0.000 3.138 139 H HA 0.123 4.626 4.556 -0.089 0.000 0.275 139 H C -0.280 174.986 175.328 -0.104 0.000 0.997 139 H CA 0.459 56.439 56.048 -0.113 0.000 1.460 139 H CB -0.194 29.463 29.762 -0.175 0.000 1.524 139 H HN 0.154 7.884 8.280 -0.917 0.000 0.532 140 H N 5.491 124.543 119.070 -0.029 0.000 2.287 140 H HA -0.139 4.428 4.556 0.017 0.000 0.309 140 H C -0.495 174.851 175.328 0.030 0.000 1.059 140 H CA 0.586 56.652 56.048 0.029 0.000 1.357 140 H CB 0.543 30.371 29.762 0.110 0.000 1.409 140 H HN 0.534 8.932 8.280 0.196 0.000 0.515 141 H N -1.922 117.207 119.070 0.099 0.000 3.001 141 H HA -0.050 4.458 4.556 -0.079 0.000 0.334 141 H C -1.196 174.207 175.328 0.125 0.000 1.034 141 H CA -0.166 55.907 56.048 0.042 0.000 1.420 141 H CB 0.150 29.980 29.762 0.113 0.000 1.405 141 H HN -0.041 8.504 8.280 0.442 0.000 0.593 142 H N 2.428 121.503 119.070 0.007 0.000 3.155 142 H HA 0.025 4.605 4.556 0.041 0.000 0.328 142 H C -1.839 173.579 175.328 0.149 0.000 1.059 142 H CA -0.477 55.587 56.048 0.027 0.000 1.378 142 H CB 1.463 31.197 29.762 -0.047 0.000 1.998 142 H HN 0.726 9.085 8.280 0.133 0.000 0.480 143 H N 5.049 123.804 119.070 -0.526 0.000 3.170 143 H HA 0.041 4.400 4.556 -0.329 0.000 0.215 143 H C -1.383 173.790 175.328 -0.259 0.000 1.055 143 H CA 0.414 56.267 56.048 -0.326 0.000 0.998 143 H CB 0.566 30.271 29.762 -0.095 0.000 1.059 143 H HN 0.588 8.629 8.280 -0.398 0.000 0.700 144 H N 0.000 118.823 119.070 -0.411 0.000 2.539 144 H HA 0.000 4.333 4.556 -0.371 0.000 0.296 144 H CA 0.000 55.852 56.048 -0.326 0.000 1.023 144 H CB 0.000 29.657 29.762 -0.174 0.000 1.292 144 H HN 0.000 8.188 8.280 -0.153 0.000 0.496