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 1xsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMALRA CGLIIFRRCL IPKVDNNAIE FLLLQASDGI HHWTPPKGHV DATA SEQUENCE EPGEDDLETA LRATQEEAGI EAGQLTIIEG FKRELNYVAR NKPKTVIYWL DATA SEQUENCE AEVKDYDVEI RLSHEHQAYR WLGLEEACQL AQFKEMKAAL QEGHQFLCSI DATA SEQUENCE EAL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.916 174.900 0.027 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 P HA 0.073 4.510 4.420 0.029 0.000 0.220 2 P C 0.110 177.439 177.300 0.048 0.000 1.152 2 P CA 0.964 64.086 63.100 0.036 0.000 0.812 2 P CB 0.113 31.834 31.700 0.036 0.000 0.792 3 L N -4.495 116.768 121.223 0.067 0.000 2.627 3 L HA 0.239 4.827 4.340 0.072 -0.205 0.232 3 L C -0.164 176.781 176.870 0.125 0.000 1.150 3 L CA -0.346 54.553 54.840 0.097 0.000 0.917 3 L CB -0.589 41.556 42.059 0.144 0.000 1.104 3 L HN -0.319 7.930 8.230 0.066 0.021 0.445 4 G N -2.293 106.556 108.800 0.083 0.000 2.384 4 G HA2 -0.253 3.740 3.960 0.055 0.000 0.668 4 G HA3 -0.253 3.781 3.960 0.124 0.000 0.668 4 G C -2.307 172.613 174.900 0.034 0.000 1.280 4 G CA -1.046 44.099 45.100 0.077 0.000 0.992 4 G HN -0.719 7.401 8.290 0.060 0.206 0.512 5 S N 0.741 116.449 115.700 0.013 0.000 2.452 5 S HA 0.221 4.679 4.470 -0.020 0.000 0.284 5 S C 0.142 174.698 174.600 -0.074 0.000 1.171 5 S CA 0.023 58.209 58.200 -0.022 0.000 1.064 5 S CB 0.608 63.799 63.200 -0.015 0.000 0.967 5 S HN 0.066 8.392 8.310 0.028 0.000 0.484 6 M N 1.045 120.585 119.600 -0.100 0.000 7.318 6 M HA -0.376 4.014 4.480 -0.149 0.000 0.159 6 M C -1.202 174.891 176.300 -0.345 0.000 0.481 6 M CA 0.775 55.977 55.300 -0.164 0.000 1.311 6 M CB -0.489 32.041 32.600 -0.117 0.000 0.421 6 M HN 0.045 8.293 8.290 -0.070 0.000 0.191 7 A N -1.337 121.225 122.820 -0.431 0.000 2.304 7 A HA 0.135 3.342 4.320 -1.854 0.000 0.301 7 A C -0.964 176.411 177.584 -0.349 0.000 1.132 7 A CA -0.367 51.188 52.037 -0.804 0.000 0.819 7 A CB 1.196 19.893 19.000 -0.506 0.000 1.094 7 A HN 0.002 7.981 8.150 -0.286 0.000 0.492 8 L N -1.670 119.462 121.223 -0.152 0.000 2.777 8 L HA 0.436 4.740 4.340 -0.059 0.000 0.172 8 L C -0.448 176.449 176.870 0.047 0.000 1.179 8 L CA 0.670 55.511 54.840 0.002 0.000 0.859 8 L CB 1.361 43.464 42.059 0.073 0.000 1.269 8 L HN -0.100 8.068 8.230 -0.103 0.000 0.511 9 R N -0.583 120.007 120.500 0.150 0.000 2.476 9 R HA 0.562 5.131 4.340 0.012 -0.221 0.305 9 R C -2.159 174.215 176.300 0.124 0.000 0.965 9 R CA -1.306 54.840 56.100 0.076 0.000 0.867 9 R CB 2.450 32.771 30.300 0.035 0.000 1.176 9 R HN -0.501 7.926 8.270 0.261 0.000 0.447 10 A N 5.177 128.049 122.820 0.087 0.000 2.288 10 A HA 0.562 4.934 4.320 0.088 0.000 0.328 10 A C -1.878 175.768 177.584 0.104 0.000 1.123 10 A CA -1.894 50.206 52.037 0.106 0.000 0.861 10 A CB 3.344 22.421 19.000 0.128 0.000 1.272 10 A HN 1.417 9.434 8.150 0.021 0.146 0.490 11 C N -4.204 115.194 119.300 0.163 0.000 2.783 11 C HA 0.516 5.349 4.460 0.247 -0.225 0.312 11 C C -0.548 174.643 174.990 0.335 0.000 1.182 11 C CA -1.938 57.253 59.018 0.288 0.000 1.432 11 C CB 3.969 31.947 27.740 0.398 0.000 1.933 11 C HN 0.209 8.525 8.230 0.143 0.000 0.473 12 G N 0.596 109.674 108.800 0.463 0.000 2.727 12 G HA2 0.700 4.871 3.960 0.234 0.000 0.289 12 G HA3 0.700 4.856 3.960 0.328 0.000 0.289 12 G C -2.901 172.195 174.900 0.327 0.000 1.418 12 G CA -0.818 44.486 45.100 0.341 0.000 0.818 12 G HN 1.110 9.607 8.290 0.541 0.118 0.486 13 L N -1.172 120.117 121.223 0.110 0.000 2.325 13 L HA 0.341 4.932 4.340 0.288 -0.078 0.281 13 L C -0.619 176.215 176.870 -0.059 0.000 1.004 13 L CA -1.151 53.758 54.840 0.115 0.000 0.823 13 L CB 2.991 45.099 42.059 0.081 0.000 1.236 13 L HN -0.416 7.831 8.230 0.029 0.000 0.415 14 I N 4.714 125.265 120.570 -0.033 0.000 2.455 14 I HA -0.079 3.926 4.170 -0.275 0.000 0.303 14 I C -1.291 174.928 176.117 0.170 0.000 1.180 14 I CA -0.872 60.390 61.300 -0.063 0.000 1.469 14 I CB -2.181 35.825 38.000 0.010 0.000 1.480 14 I HN 1.219 9.430 8.210 0.103 0.061 0.669 15 I N 6.815 127.438 120.570 0.089 0.000 2.441 15 I HA -0.124 4.207 4.170 0.061 -0.124 0.287 15 I C -0.869 175.447 176.117 0.332 0.000 1.049 15 I CA 0.480 61.847 61.300 0.112 0.000 1.381 15 I CB 0.302 38.291 38.000 -0.019 0.000 1.409 15 I HN 0.096 8.278 8.210 -0.032 0.010 0.523 16 F N 4.155 124.295 119.950 0.317 0.000 2.654 16 F HA 0.917 5.836 4.527 0.435 -0.131 0.308 16 F C -2.919 173.077 175.800 0.326 0.000 1.108 16 F CA -2.420 55.776 58.000 0.327 0.000 0.957 16 F CB 4.049 43.051 39.000 0.003 0.000 1.309 16 F HN 0.352 8.485 8.300 -0.277 0.000 0.446 17 R N 0.831 121.567 120.500 0.393 0.000 2.513 17 R HA 0.396 4.621 4.340 -0.191 0.000 0.301 17 R C -1.864 174.505 176.300 0.115 0.000 0.968 17 R CA -1.635 54.419 56.100 -0.078 0.000 0.872 17 R CB 4.092 33.901 30.300 -0.819 0.000 1.177 17 R HN 0.452 8.949 8.270 0.549 0.102 0.444 18 R N 5.984 126.581 120.500 0.161 0.000 2.346 18 R HA 0.515 5.109 4.340 0.156 -0.160 0.311 18 R C -0.738 175.638 176.300 0.127 0.000 0.983 18 R CA -1.024 55.178 56.100 0.170 0.000 0.880 18 R CB 0.744 31.176 30.300 0.220 0.000 1.100 18 R HN 0.184 8.523 8.270 0.115 0.000 0.453 19 C N 2.466 121.838 119.300 0.120 0.000 2.478 19 C HA 0.051 4.629 4.460 0.196 0.000 0.379 19 C C 1.306 176.323 174.990 0.045 0.000 1.470 19 C CA -0.547 58.548 59.018 0.127 0.000 2.066 19 C CB 1.730 29.548 27.740 0.131 0.000 2.001 19 C HN 0.643 8.754 8.230 0.099 0.178 0.550 20 L N -1.060 120.158 121.223 -0.009 0.000 2.042 20 L HA -0.158 4.171 4.340 -0.018 0.000 0.210 20 L C 0.138 177.004 176.870 -0.008 0.000 1.076 20 L CA 1.757 56.582 54.840 -0.024 0.000 0.749 20 L CB -0.350 41.674 42.059 -0.058 0.000 0.893 20 L HN -0.037 8.166 8.230 -0.045 0.000 0.432 21 I N -5.391 115.176 120.570 -0.005 0.000 2.961 21 I HA 0.114 4.284 4.170 -0.000 0.000 0.303 21 I C -2.687 173.428 176.117 -0.003 0.000 1.505 21 I CA -2.664 58.633 61.300 -0.004 0.000 0.964 21 I CB 2.646 40.639 38.000 -0.012 0.000 1.348 21 I HN -0.823 7.379 8.210 -0.006 0.004 0.508 22 P HA 0.182 4.664 4.420 -0.007 -0.067 0.269 22 P C -1.949 175.345 177.300 -0.009 0.000 1.209 22 P CA -0.060 63.034 63.100 -0.011 0.000 0.776 22 P CB 0.551 32.238 31.700 -0.022 0.000 0.876 23 K N 1.730 122.126 120.400 -0.006 0.000 3.533 23 K HA 0.013 4.328 4.320 -0.008 0.000 0.215 23 K C -0.047 176.548 176.600 -0.008 0.000 1.143 23 K CA 0.259 56.543 56.287 -0.006 0.000 1.479 23 K CB 0.058 32.559 32.500 0.001 0.000 2.075 23 K HN 0.156 8.403 8.250 -0.005 0.000 0.476 24 V N -0.528 119.382 119.914 -0.006 0.000 2.575 24 V HA -0.095 4.020 4.120 -0.009 0.000 0.242 24 V C 0.106 176.193 176.094 -0.012 0.000 1.045 24 V CA 1.922 64.217 62.300 -0.008 0.000 1.065 24 V CB 0.834 32.654 31.823 -0.006 0.000 0.717 24 V HN -0.146 8.043 8.190 -0.003 0.000 0.467 25 D N -5.406 114.987 120.400 -0.012 0.000 2.788 25 D HA 0.008 4.634 4.640 -0.023 0.000 0.447 25 D C -0.317 175.973 176.300 -0.017 0.000 1.215 25 D CA 0.361 54.351 54.000 -0.018 0.000 1.028 25 D CB -0.080 40.711 40.800 -0.016 0.000 1.694 25 D HN -0.408 7.957 8.370 -0.008 0.000 0.352 26 N N -0.964 117.731 118.700 -0.008 0.000 2.467 26 N HA -0.090 4.650 4.740 0.001 0.000 0.184 26 N C -0.976 174.529 175.510 -0.008 0.000 1.106 26 N CA 0.526 53.576 53.050 0.000 0.000 0.892 26 N CB 0.408 38.904 38.487 0.015 0.000 0.969 26 N HN -0.184 8.193 8.380 -0.005 0.000 0.454 27 N N -3.714 114.972 118.700 -0.023 0.000 4.303 27 N HA -0.245 4.469 4.740 -0.043 0.000 0.329 27 N C -0.454 175.051 175.510 -0.009 0.000 1.822 27 N CA 0.114 53.140 53.050 -0.040 0.000 3.095 27 N CB 0.364 38.795 38.487 -0.093 0.000 0.307 27 N HN -0.553 7.745 8.380 -0.022 0.069 0.883 28 A N -0.913 121.905 122.820 -0.003 0.000 2.019 28 A HA -0.209 4.136 4.320 0.042 0.000 0.219 28 A C 0.156 177.773 177.584 0.055 0.000 1.164 28 A CA 2.225 54.281 52.037 0.032 0.000 0.644 28 A CB 0.447 19.466 19.000 0.031 0.000 0.805 28 A HN 0.336 8.475 8.150 -0.018 0.000 0.449 29 I N -1.834 118.762 120.570 0.043 0.000 2.365 29 I HA 0.147 4.573 4.170 0.134 -0.177 0.291 29 I C -1.000 175.122 176.117 0.008 0.000 1.004 29 I CA -0.004 61.344 61.300 0.081 0.000 1.311 29 I CB 0.447 38.536 38.000 0.149 0.000 1.401 29 I HN -0.387 7.801 8.210 0.004 0.025 0.491 30 E N 4.193 124.392 120.200 -0.002 0.000 2.369 30 E HA 0.631 5.006 4.350 -0.093 -0.081 0.270 30 E C -1.290 175.275 176.600 -0.058 0.000 0.909 30 E CA -1.981 54.411 56.400 -0.012 0.000 0.775 30 E CB 4.636 34.452 29.700 0.194 0.000 1.270 30 E HN 0.307 8.632 8.360 0.116 0.104 0.445 31 F N -0.627 119.471 119.950 0.248 0.000 2.492 31 F HA 0.471 5.278 4.527 0.208 -0.155 0.327 31 F C -0.692 175.040 175.800 -0.114 0.000 1.079 31 F CA -1.458 56.610 58.000 0.113 0.000 0.967 31 F CB 3.352 42.363 39.000 0.018 0.000 1.169 31 F HN 1.284 9.547 8.300 0.150 0.127 0.472 32 L N 3.486 124.608 121.223 -0.168 0.000 2.264 32 L HA 0.891 5.066 4.340 -0.734 -0.275 0.287 32 L C -1.897 174.821 176.870 -0.252 0.000 1.039 32 L CA -1.198 53.253 54.840 -0.649 0.000 0.829 32 L CB 1.221 42.449 42.059 -1.385 0.000 1.211 32 L HN 0.215 8.448 8.230 0.006 0.000 0.427 33 L N 5.746 126.900 121.223 -0.115 0.000 2.330 33 L HA 0.244 4.621 4.340 0.061 0.000 0.271 33 L C -1.859 175.245 176.870 0.389 0.000 1.013 33 L CA -1.162 53.749 54.840 0.118 0.000 0.816 33 L CB 3.349 45.503 42.059 0.159 0.000 1.287 33 L HN -0.346 7.777 8.230 -0.178 0.000 0.435 34 L N -1.289 120.168 121.223 0.391 0.000 2.346 34 L HA 0.635 5.411 4.340 0.382 -0.207 0.276 34 L C -1.031 175.837 176.870 -0.002 0.000 1.006 34 L CA -1.944 53.051 54.840 0.260 0.000 0.817 34 L CB 2.821 44.816 42.059 -0.107 0.000 1.272 34 L HN 0.744 9.004 8.230 0.297 0.148 0.421 35 Q N 3.011 122.377 119.800 -0.723 0.000 2.368 35 Q HA 0.535 4.496 4.340 -1.101 -0.282 0.256 35 Q C -0.788 174.827 176.000 -0.642 0.000 0.980 35 Q CA -1.772 53.294 55.803 -1.228 0.000 0.887 35 Q CB 2.522 29.972 28.738 -2.145 0.000 1.221 35 Q HN 0.356 8.176 8.270 -0.543 0.125 0.458 36 A N 7.188 129.597 122.820 -0.684 0.000 2.492 36 A HA 0.052 4.046 4.320 -0.543 0.000 0.254 36 A C -1.131 176.148 177.584 -0.508 0.000 1.091 36 A CA 0.305 51.962 52.037 -0.633 0.000 0.768 36 A CB 0.424 18.959 19.000 -0.775 0.000 1.028 36 A HN 0.012 7.609 8.150 -0.921 0.000 0.498 37 S N 1.861 117.326 115.700 -0.392 0.000 2.517 37 S HA -0.029 4.062 4.470 -0.631 0.000 0.214 37 S C 0.521 174.976 174.600 -0.242 0.000 0.991 37 S CA 0.941 58.899 58.200 -0.403 0.000 0.906 37 S CB 0.436 63.453 63.200 -0.304 0.000 0.789 37 S HN 0.676 8.786 8.310 -0.334 0.000 0.513 38 D N 0.706 121.007 120.400 -0.165 0.000 2.325 38 D HA 0.089 4.709 4.640 -0.033 0.000 0.225 38 D C 0.104 176.402 176.300 -0.004 0.000 1.096 38 D CA 0.150 54.116 54.000 -0.056 0.000 0.844 38 D CB -0.022 40.763 40.800 -0.024 0.000 0.925 38 D HN -0.222 7.973 8.370 -0.222 0.042 0.513 39 G N -1.485 107.322 108.800 0.012 0.000 3.356 39 G HA2 0.286 4.297 3.960 0.084 0.000 0.178 39 G HA3 0.286 4.310 3.960 0.106 0.000 0.178 39 G C -1.258 173.767 174.900 0.208 0.000 1.130 39 G CA -0.647 44.512 45.100 0.099 0.000 0.800 39 G HN -0.731 7.435 8.290 -0.055 0.092 0.669 40 I N -1.788 118.894 120.570 0.187 0.000 3.875 40 I HA 0.114 4.181 4.170 -0.173 0.000 0.329 40 I C -0.786 175.349 176.117 0.031 0.000 1.295 40 I CA -1.523 59.786 61.300 0.016 0.000 1.129 40 I CB -1.203 36.811 38.000 0.023 0.000 1.008 40 I HN 0.084 8.426 8.210 0.221 0.000 0.413 41 H N -1.631 117.360 119.070 -0.132 0.000 3.276 41 H HA -0.360 4.192 4.556 -0.393 -0.231 0.369 41 H C -1.968 173.233 175.328 -0.212 0.000 1.231 41 H CA -0.159 55.739 56.048 -0.250 0.000 1.221 41 H CB -3.469 26.202 29.762 -0.152 0.000 1.558 41 H HN -0.137 8.224 8.280 0.265 0.078 0.427 42 H N -4.080 114.971 119.070 -0.032 0.000 2.622 42 H HA 0.362 4.952 4.556 0.056 0.000 0.363 42 H C -2.348 172.954 175.328 -0.043 0.000 1.151 42 H CA -2.505 53.561 56.048 0.030 0.000 1.184 42 H CB 2.313 32.174 29.762 0.165 0.000 1.643 42 H HN -0.555 7.215 8.280 -0.849 0.000 0.531 43 W N 0.630 122.118 121.300 0.314 0.000 2.390 43 W HA 0.447 5.423 4.660 0.184 -0.206 0.312 43 W C -0.476 176.282 176.519 0.399 0.000 1.123 43 W CA -0.956 56.538 57.345 0.248 0.000 1.202 43 W CB 1.710 31.236 29.460 0.110 0.000 1.251 43 W HN 0.485 8.948 8.180 0.472 0.000 0.511 44 T N 1.787 116.690 114.554 0.583 0.000 2.977 44 T HA 0.450 5.026 4.350 0.376 0.000 0.345 44 T C -2.298 172.516 174.700 0.191 0.000 1.562 44 T CA -2.739 59.589 62.100 0.379 0.000 1.090 44 T CB 1.831 70.877 68.868 0.296 0.000 1.383 44 T HN 0.851 9.373 8.240 0.546 0.045 0.484 45 P HA 0.474 4.846 4.420 -0.081 0.000 0.272 45 P C -1.927 175.312 177.300 -0.102 0.000 1.240 45 P CA -1.886 61.158 63.100 -0.094 0.000 0.791 45 P CB -0.914 30.624 31.700 -0.271 0.000 0.978 46 P HA -0.006 4.403 4.420 -0.301 -0.170 0.263 46 P C -1.415 175.867 177.300 -0.031 0.000 1.345 46 P CA 0.006 63.004 63.100 -0.170 0.000 1.119 46 P CB -0.999 30.602 31.700 -0.166 0.000 1.363 47 K N 2.699 123.132 120.400 0.054 0.000 2.427 47 K HA 0.484 4.996 4.320 0.145 -0.104 0.252 47 K C -1.763 174.933 176.600 0.160 0.000 0.931 47 K CA -1.920 54.460 56.287 0.155 0.000 0.793 47 K CB 4.011 36.684 32.500 0.288 0.000 1.211 47 K HN 0.333 8.786 8.250 0.053 -0.171 0.426 48 G N 0.304 109.189 108.800 0.142 0.000 2.605 48 G HA2 0.311 4.365 3.960 0.156 0.000 0.296 48 G HA3 0.311 4.335 3.960 0.107 0.000 0.296 48 G C -1.946 173.037 174.900 0.138 0.000 1.304 48 G CA -1.885 43.296 45.100 0.135 0.000 0.941 48 G HN -0.230 8.141 8.290 0.136 0.000 0.475 49 H N 0.793 119.896 119.070 0.055 0.000 2.745 49 H HA -0.147 4.427 4.556 0.031 0.000 0.373 49 H C -1.523 173.827 175.328 0.038 0.000 1.226 49 H CA 0.593 56.662 56.048 0.035 0.000 1.435 49 H CB 1.274 31.047 29.762 0.017 0.000 1.461 49 H HN 0.159 8.575 8.280 0.226 0.000 0.616 50 V N 3.187 122.445 119.914 -1.094 0.000 2.383 50 V HA -0.032 4.016 4.120 -0.359 -0.143 0.275 50 V C -0.549 175.041 176.094 -0.839 0.000 1.036 50 V CA -1.133 60.750 62.300 -0.695 0.000 0.889 50 V CB 1.072 32.694 31.823 -0.334 0.000 0.985 50 V HN -0.207 7.222 8.190 -1.268 0.000 0.459 51 E N 7.998 127.992 120.200 -0.344 0.000 2.416 51 E HA 0.098 4.596 4.350 -0.050 -0.179 0.254 51 E C -1.000 175.553 176.600 -0.077 0.000 1.241 51 E CA -1.417 54.906 56.400 -0.127 0.000 0.969 51 E CB 0.293 29.966 29.700 -0.045 0.000 0.999 51 E HN 0.211 8.882 8.360 -0.237 -0.453 0.481 52 P HA 0.056 4.479 4.420 0.005 0.000 0.253 52 P C -0.989 176.307 177.300 -0.007 0.000 1.281 52 P CA 0.517 63.620 63.100 0.005 0.000 0.792 52 P CB 0.104 31.820 31.700 0.027 0.000 1.193 53 G N -2.486 106.302 108.800 -0.020 0.000 2.626 53 G HA2 -0.097 3.855 3.960 -0.013 0.000 0.193 53 G HA3 -0.097 3.855 3.960 -0.013 0.000 0.193 53 G C -1.085 173.799 174.900 -0.028 0.000 1.195 53 G CA 0.037 45.127 45.100 -0.018 0.000 0.864 53 G HN 0.094 8.249 8.290 -0.031 0.117 0.790 54 E N 0.082 120.258 120.200 -0.041 0.000 2.359 54 E HA -0.028 4.299 4.350 -0.039 0.000 0.255 54 E C -1.546 175.026 176.600 -0.046 0.000 1.191 54 E CA -1.606 54.766 56.400 -0.046 0.000 0.952 54 E CB 1.320 30.986 29.700 -0.055 0.000 1.152 54 E HN -0.514 7.816 8.360 -0.049 0.000 0.496 55 D N -1.269 119.102 120.400 -0.047 0.000 2.440 55 D HA 0.151 4.777 4.640 -0.025 0.000 0.258 55 D C 0.818 177.105 176.300 -0.022 0.000 1.092 55 D CA -1.639 52.338 54.000 -0.037 0.000 1.016 55 D CB 2.492 43.260 40.800 -0.053 0.000 1.141 55 D HN -0.295 8.161 8.370 -0.053 -0.118 0.552 56 D N 0.326 120.741 120.400 0.025 0.000 2.075 56 D HA -0.240 4.463 4.640 0.105 0.000 0.196 56 D C 2.432 178.795 176.300 0.106 0.000 0.985 56 D CA 3.314 57.394 54.000 0.132 0.000 0.834 56 D CB -0.140 40.821 40.800 0.270 0.000 0.987 56 D HN 0.154 8.541 8.370 0.028 0.000 0.452 57 L N -0.103 121.017 121.223 -0.172 0.000 2.056 57 L HA -0.232 3.538 4.340 -0.950 0.000 0.207 57 L C 0.811 177.484 176.870 -0.330 0.000 1.078 57 L CA 3.506 57.903 54.840 -0.738 0.000 0.749 57 L CB -0.372 40.951 42.059 -1.226 0.000 0.901 57 L HN -0.162 7.994 8.230 -0.124 0.000 0.433 58 E N -2.383 117.689 120.200 -0.213 0.000 2.118 58 E HA -0.403 3.856 4.350 -0.151 0.000 0.195 58 E C 2.650 179.202 176.600 -0.081 0.000 0.992 58 E CA 3.638 59.957 56.400 -0.135 0.000 0.804 58 E CB -0.666 28.974 29.700 -0.098 0.000 0.741 58 E HN 0.476 8.717 8.360 -0.198 0.000 0.458 59 T N 1.503 116.026 114.554 -0.050 0.000 2.777 59 T HA -0.257 4.077 4.350 -0.028 0.000 0.266 59 T C 1.365 176.082 174.700 0.027 0.000 1.040 59 T CA 4.703 66.795 62.100 -0.014 0.000 1.141 59 T CB -0.239 68.624 68.868 -0.009 0.000 0.868 59 T HN -0.304 7.696 8.240 -0.052 0.208 0.444 60 A N 2.371 125.233 122.820 0.069 0.000 1.902 60 A HA -0.128 4.434 4.320 0.162 -0.144 0.217 60 A C 2.901 180.505 177.584 0.033 0.000 1.181 60 A CA 3.023 55.140 52.037 0.132 0.000 0.623 60 A CB -0.752 18.431 19.000 0.305 0.000 0.818 60 A HN -0.279 7.812 8.150 0.058 0.095 0.443 61 L N -1.495 119.703 121.223 -0.042 0.000 2.083 61 L HA -0.419 3.892 4.340 -0.048 0.000 0.209 61 L C 2.054 178.902 176.870 -0.037 0.000 1.083 61 L CA 3.295 58.100 54.840 -0.058 0.000 0.752 61 L CB -0.565 41.433 42.059 -0.102 0.000 0.899 61 L HN 0.743 8.735 8.230 -0.089 0.185 0.433 62 R N -0.218 120.265 120.500 -0.030 0.000 2.073 62 R HA -0.425 3.900 4.340 -0.025 0.000 0.234 62 R C 2.181 178.475 176.300 -0.009 0.000 1.134 62 R CA 3.576 59.664 56.100 -0.020 0.000 0.952 62 R CB -0.144 30.145 30.300 -0.017 0.000 0.850 62 R HN 0.439 8.471 8.270 -0.034 0.218 0.433 63 A N -1.962 120.862 122.820 0.007 0.000 1.898 63 A HA -0.208 4.118 4.320 0.011 0.000 0.216 63 A C 2.112 179.681 177.584 -0.025 0.000 1.181 63 A CA 3.085 55.127 52.037 0.009 0.000 0.620 63 A CB -0.601 18.426 19.000 0.045 0.000 0.819 63 A HN 0.556 8.612 8.150 0.017 0.104 0.442 64 T N 2.019 116.560 114.554 -0.021 0.000 2.665 64 T HA -0.516 3.795 4.350 -0.065 0.000 0.268 64 T C 1.897 176.564 174.700 -0.054 0.000 1.035 64 T CA 6.125 68.199 62.100 -0.044 0.000 1.151 64 T CB -0.259 68.593 68.868 -0.026 0.000 0.862 64 T HN 0.496 8.617 8.240 -0.001 0.118 0.438 65 Q N 0.291 120.067 119.800 -0.041 0.000 2.137 65 Q HA -0.334 4.119 4.340 -0.044 -0.139 0.198 65 Q C 1.927 177.903 176.000 -0.040 0.000 0.960 65 Q CA 3.010 58.789 55.803 -0.040 0.000 0.847 65 Q CB 0.128 28.846 28.738 -0.032 0.000 0.915 65 Q HN 0.028 8.171 8.270 -0.033 0.107 0.448 66 E N -0.983 119.198 120.200 -0.032 0.000 2.057 66 E HA -0.122 4.216 4.350 -0.020 0.000 0.190 66 E C 2.649 179.232 176.600 -0.028 0.000 0.969 66 E CA 2.375 58.761 56.400 -0.022 0.000 0.812 66 E CB 0.022 29.717 29.700 -0.007 0.000 0.777 66 E HN 0.448 8.594 8.360 -0.028 0.198 0.455 67 E N -1.495 118.681 120.200 -0.040 0.000 2.150 67 E HA -0.209 4.188 4.350 0.078 0.000 0.193 67 E C 1.693 178.187 176.600 -0.176 0.000 0.985 67 E CA 2.775 59.126 56.400 -0.082 0.000 0.814 67 E CB 0.141 29.716 29.700 -0.209 0.000 0.752 67 E HN 0.492 8.693 8.360 -0.035 0.138 0.466 68 A N -5.794 116.929 122.820 -0.161 0.000 2.192 68 A HA 0.193 4.388 4.320 -0.210 0.000 0.208 68 A C -0.865 176.620 177.584 -0.163 0.000 1.220 68 A CA -0.042 51.883 52.037 -0.187 0.000 0.900 68 A CB 1.350 20.237 19.000 -0.188 0.000 0.937 68 A HN -0.688 7.371 8.150 -0.126 0.016 0.487 69 G N -2.887 105.849 108.800 -0.107 0.000 2.141 69 G HA2 -0.311 3.800 3.960 -0.061 0.000 0.231 69 G HA3 -0.311 3.694 3.960 -0.103 -0.107 0.231 69 G C -0.765 174.095 174.900 -0.066 0.000 0.984 69 G CA 0.113 45.162 45.100 -0.084 0.000 0.660 69 G HN -0.644 7.500 8.290 -0.091 0.092 0.525 70 I N 0.372 120.906 120.570 -0.059 0.000 2.321 70 I HA 0.376 4.744 4.170 -0.024 -0.212 0.291 70 I C 0.099 176.198 176.117 -0.030 0.000 0.998 70 I CA -0.966 60.316 61.300 -0.031 0.000 1.227 70 I CB 1.065 39.060 38.000 -0.009 0.000 1.368 70 I HN -0.473 7.659 8.210 -0.071 0.036 0.466 71 E N 7.156 127.340 120.200 -0.026 0.000 2.345 71 E HA 0.161 4.492 4.350 -0.033 0.000 0.259 71 E C 0.038 176.619 176.600 -0.032 0.000 1.117 71 E CA -1.503 54.879 56.400 -0.029 0.000 0.913 71 E CB 1.104 30.789 29.700 -0.026 0.000 1.057 71 E HN -0.156 8.432 8.360 -0.022 -0.241 0.432 72 A N 0.956 123.752 122.820 -0.039 0.000 2.015 72 A HA -0.196 4.097 4.320 -0.046 0.000 0.219 72 A C 2.295 179.856 177.584 -0.038 0.000 1.163 72 A CA 2.824 54.834 52.037 -0.046 0.000 0.646 72 A CB -0.624 18.339 19.000 -0.062 0.000 0.806 72 A HN 0.831 8.956 8.150 -0.042 0.000 0.448 73 G N -0.464 108.317 108.800 -0.032 0.000 2.469 73 G HA2 -0.246 3.698 3.960 -0.026 0.000 0.220 73 G HA3 -0.246 3.701 3.960 -0.023 0.000 0.220 73 G C 0.422 175.308 174.900 -0.023 0.000 1.136 73 G CA 1.544 46.629 45.100 -0.026 0.000 0.759 73 G HN 0.639 8.880 8.290 -0.032 0.029 0.562 74 Q N -2.636 117.150 119.800 -0.023 0.000 2.319 74 Q HA 0.092 4.419 4.340 -0.021 0.000 0.202 74 Q C -1.159 174.822 176.000 -0.032 0.000 0.896 74 Q CA -0.269 55.520 55.803 -0.023 0.000 0.942 74 Q CB 0.520 29.248 28.738 -0.016 0.000 1.083 74 Q HN -0.460 7.780 8.270 -0.023 0.015 0.510 75 L N -0.749 120.452 121.223 -0.035 0.000 2.342 75 L HA 0.735 5.271 4.340 -0.066 -0.236 0.271 75 L C -0.188 176.656 176.870 -0.044 0.000 1.008 75 L CA -1.616 53.194 54.840 -0.049 0.000 0.818 75 L CB 3.034 45.066 42.059 -0.044 0.000 1.296 75 L HN -0.301 7.680 8.230 -0.033 0.229 0.427 76 T N 4.580 119.106 114.554 -0.047 0.000 2.809 76 T HA 0.219 4.560 4.350 -0.015 0.000 0.296 76 T C -0.800 173.904 174.700 0.006 0.000 1.015 76 T CA -0.874 61.218 62.100 -0.014 0.000 0.954 76 T CB 1.246 70.118 68.868 0.008 0.000 0.950 76 T HN -0.114 8.155 8.240 -0.078 -0.076 0.450 77 I N 9.438 130.007 120.570 -0.001 0.000 2.577 77 I HA -0.182 4.202 4.170 0.052 -0.183 0.299 77 I C 0.029 176.184 176.117 0.063 0.000 1.157 77 I CA -0.255 61.058 61.300 0.022 0.000 1.418 77 I CB -1.782 36.185 38.000 -0.055 0.000 1.467 77 I HN 0.638 8.835 8.210 -0.021 0.000 0.624 78 I N 7.203 127.843 120.570 0.116 0.000 2.361 78 I HA -0.462 3.786 4.170 0.130 0.000 0.251 78 I C 0.048 176.146 176.117 -0.030 0.000 1.133 78 I CA 2.001 63.368 61.300 0.111 0.000 1.413 78 I CB 0.401 38.539 38.000 0.230 0.000 1.073 78 I HN 0.234 8.533 8.210 0.147 0.000 0.424 79 E N -4.339 115.881 120.200 0.032 0.000 3.130 79 E HA -0.554 3.950 4.350 0.257 0.000 0.381 79 E C 1.533 177.940 176.600 -0.322 0.000 1.488 79 E CA 1.919 58.338 56.400 0.033 0.000 1.362 79 E CB -1.582 28.152 29.700 0.056 0.000 1.656 79 E HN -0.808 7.612 8.360 0.132 0.019 0.504 80 G N 1.437 109.975 108.800 -0.437 0.000 4.328 80 G HA2 -0.446 3.324 3.960 -0.316 0.000 0.222 80 G HA3 -0.446 2.026 3.960 -2.480 0.000 0.222 80 G C -1.016 173.703 174.900 -0.303 0.000 1.366 80 G CA 1.109 45.719 45.100 -0.817 0.000 1.115 80 G HN 0.086 8.254 8.290 -0.203 0.000 0.667 81 F N 6.404 126.137 119.950 -0.363 0.000 2.482 81 F HA 0.218 4.714 4.527 -0.052 0.000 0.331 81 F C -2.626 173.104 175.800 -0.118 0.000 1.115 81 F CA -1.183 56.753 58.000 -0.108 0.000 0.955 81 F CB 2.408 41.407 39.000 -0.001 0.000 1.136 81 F HN 0.353 8.410 8.300 -0.306 0.059 0.452 82 K N 4.340 124.573 120.400 -0.278 0.000 2.600 82 K HA 0.301 4.717 4.320 -0.025 -0.111 0.262 82 K C -2.001 174.369 176.600 -0.383 0.000 0.935 82 K CA -0.332 55.799 56.287 -0.261 0.000 0.866 82 K CB 2.522 34.683 32.500 -0.566 0.000 1.354 82 K HN 0.131 7.896 8.250 -0.808 0.000 0.419 83 R N 0.526 120.851 120.500 -0.291 0.000 2.766 83 R HA 0.223 4.396 4.340 -0.277 0.000 0.270 83 R C -1.623 174.521 176.300 -0.261 0.000 1.035 83 R CA -1.981 53.967 56.100 -0.253 0.000 0.911 83 R CB 3.205 33.415 30.300 -0.150 0.000 1.243 83 R HN 0.328 8.465 8.270 -0.223 0.000 0.460 84 E N 0.589 120.665 120.200 -0.207 0.000 1.858 84 E HA -0.105 4.189 4.350 -0.254 -0.096 0.267 84 E C -0.108 176.370 176.600 -0.203 0.000 1.215 84 E CA -0.241 56.035 56.400 -0.206 0.000 0.952 84 E CB -1.086 28.528 29.700 -0.143 0.000 1.058 84 E HN 0.224 8.482 8.360 -0.170 0.000 0.407 85 L N 5.714 126.757 121.223 -0.299 0.000 2.513 85 L HA -0.099 4.124 4.340 -0.196 0.000 0.272 85 L C -1.552 175.192 176.870 -0.211 0.000 1.187 85 L CA 0.733 55.387 54.840 -0.311 0.000 0.895 85 L CB 1.277 42.897 42.059 -0.732 0.000 1.147 85 L HN 0.589 8.548 8.230 -0.375 0.047 0.483 86 N N 3.546 122.178 118.700 -0.113 0.000 2.399 86 N HA 0.370 4.955 4.740 -0.258 0.000 0.284 86 N C -1.369 174.118 175.510 -0.039 0.000 1.025 86 N CA -1.084 51.880 53.050 -0.142 0.000 0.885 86 N CB 3.368 41.778 38.487 -0.129 0.000 1.339 86 N HN -0.212 8.121 8.380 -0.077 0.000 0.487 87 Y N -0.288 119.924 120.300 -0.148 0.000 2.588 87 Y HA 0.348 4.861 4.550 -0.061 0.000 0.343 87 Y C -1.469 174.377 175.900 -0.089 0.000 1.065 87 Y CA -1.723 56.312 58.100 -0.108 0.000 1.038 87 Y CB 2.457 40.817 38.460 -0.166 0.000 1.297 87 Y HN -0.209 7.621 8.280 -0.751 0.000 0.467 88 V N -5.649 114.314 119.914 0.081 0.000 3.528 88 V HA 0.218 4.413 4.120 -0.134 -0.155 0.294 88 V C -0.133 176.039 176.094 0.131 0.000 1.404 88 V CA -1.640 60.663 62.300 0.004 0.000 1.065 88 V CB 0.603 32.431 31.823 0.008 0.000 0.904 88 V HN 0.311 8.611 8.190 0.184 0.000 0.435 89 A N 2.071 125.090 122.820 0.331 0.000 5.328 89 A HA -0.498 4.037 4.320 0.358 0.000 0.346 89 A C 1.003 178.686 177.584 0.164 0.000 1.675 89 A CA 2.684 54.897 52.037 0.293 0.000 0.717 89 A CB -1.198 17.965 19.000 0.272 0.000 1.467 89 A HN 0.049 8.438 8.150 0.487 0.054 0.409 90 R N 0.051 120.621 120.500 0.117 0.000 2.096 90 R HA -0.172 4.212 4.340 0.074 0.000 0.235 90 R C 0.290 176.619 176.300 0.049 0.000 1.127 90 R CA 2.208 58.351 56.100 0.073 0.000 0.968 90 R CB 0.212 30.545 30.300 0.054 0.000 0.861 90 R HN 0.397 8.739 8.270 0.119 0.000 0.440 91 N N -4.872 113.849 118.700 0.036 0.000 3.608 91 N HA -0.052 4.675 4.740 0.014 0.021 0.134 91 N C -2.392 173.105 175.510 -0.021 0.000 0.977 91 N CA 0.262 53.318 53.050 0.009 0.000 3.004 91 N CB 0.663 39.154 38.487 0.006 0.000 1.225 91 N HN -0.032 8.362 8.380 0.041 0.010 0.796 92 K N 2.220 122.596 120.400 -0.039 0.000 2.530 92 K HA 0.453 4.724 4.320 -0.083 0.000 0.230 92 K C -2.549 173.940 176.600 -0.186 0.000 1.002 92 K CA -3.070 53.162 56.287 -0.093 0.000 1.014 92 K CB 0.832 33.282 32.500 -0.083 0.000 1.286 92 K HN 0.155 8.295 8.250 -0.012 0.102 0.480 93 P HA -0.224 4.175 4.420 -0.247 -0.128 0.206 93 P C -0.899 176.171 177.300 -0.382 0.000 1.142 93 P CA 0.263 63.217 63.100 -0.244 0.000 0.946 93 P CB 0.448 32.056 31.700 -0.154 0.000 0.777 94 K N -4.898 115.339 120.400 -0.272 0.000 6.744 94 K HA -0.448 3.919 4.320 -0.177 -0.153 0.720 94 K C -1.156 175.259 176.600 -0.308 0.000 2.325 94 K CA 0.298 56.425 56.287 -0.266 0.000 1.691 94 K CB -0.096 32.224 32.500 -0.299 0.000 1.863 94 K HN -0.063 8.069 8.250 -0.197 0.000 0.302 95 T N 6.116 120.559 114.554 -0.185 0.000 2.907 95 T HA 0.026 4.247 4.350 -0.215 0.000 0.298 95 T C -0.978 173.628 174.700 -0.157 0.000 1.017 95 T CA 1.764 63.760 62.100 -0.173 0.000 1.118 95 T CB 1.118 69.923 68.868 -0.105 0.000 0.948 95 T HN 0.127 8.292 8.240 -0.125 0.000 0.531 96 V N 5.641 125.440 119.914 -0.192 0.000 2.709 96 V HA 0.602 4.802 4.120 -0.069 -0.121 0.308 96 V C -1.861 174.078 176.094 -0.258 0.000 1.062 96 V CA -1.921 60.275 62.300 -0.173 0.000 0.901 96 V CB 3.714 35.425 31.823 -0.186 0.000 1.003 96 V HN 1.096 9.058 8.190 -0.218 0.098 0.425 97 I N 2.948 123.422 120.570 -0.160 0.000 2.412 97 I HA 0.438 4.584 4.170 -0.392 -0.211 0.296 97 I C -1.143 174.893 176.117 -0.136 0.000 0.987 97 I CA -1.670 59.435 61.300 -0.324 0.000 1.180 97 I CB 2.408 40.149 38.000 -0.432 0.000 1.340 97 I HN 0.278 8.379 8.210 -0.012 0.103 0.455 98 Y N 4.841 124.867 120.300 -0.458 0.000 2.338 98 Y HA 0.435 5.151 4.550 -0.025 -0.181 0.333 98 Y C -1.711 174.007 175.900 -0.302 0.000 0.968 98 Y CA -3.069 54.905 58.100 -0.211 0.000 1.123 98 Y CB 2.202 40.605 38.460 -0.096 0.000 1.165 98 Y HN -0.260 7.786 8.280 -0.390 0.000 0.452 99 W N 0.521 121.924 121.300 0.172 0.000 2.647 99 W HA 0.373 5.103 4.660 0.116 0.000 0.353 99 W C -1.037 175.543 176.519 0.102 0.000 1.080 99 W CA -1.403 56.006 57.345 0.108 0.000 1.208 99 W CB 4.706 34.203 29.460 0.062 0.000 1.396 99 W HN 0.112 8.568 8.180 0.459 0.000 0.573 100 L N -0.598 120.834 121.223 0.348 0.000 2.326 100 L HA 0.357 5.066 4.340 0.383 -0.138 0.278 100 L C -0.782 176.277 176.870 0.316 0.000 1.092 100 L CA -0.197 54.856 54.840 0.355 0.000 0.810 100 L CB 0.762 43.008 42.059 0.312 0.000 1.153 100 L HN 0.528 8.964 8.230 0.343 0.000 0.439 101 A N 1.615 124.593 122.820 0.262 0.000 2.549 101 A HA 0.782 5.363 4.320 0.021 -0.248 0.297 101 A C -2.506 174.749 177.584 -0.549 0.000 1.061 101 A CA -1.412 50.609 52.037 -0.027 0.000 0.690 101 A CB 4.306 23.302 19.000 -0.007 0.000 1.287 101 A HN 0.358 8.752 8.150 0.406 0.000 0.402 102 E N 1.534 121.443 120.200 -0.485 0.000 2.234 102 E HA 0.994 4.863 4.350 -1.252 -0.270 0.266 102 E C -0.353 176.068 176.600 -0.299 0.000 0.877 102 E CA -2.944 53.027 56.400 -0.716 0.000 0.758 102 E CB 4.354 33.776 29.700 -0.462 0.000 1.170 102 E HN -0.231 8.072 8.360 -0.224 -0.078 0.415 103 V N 3.581 123.347 119.914 -0.248 0.000 2.389 103 V HA 0.434 4.720 4.120 -0.086 -0.218 0.264 103 V C 0.118 176.137 176.094 -0.125 0.000 1.049 103 V CA -0.662 61.559 62.300 -0.133 0.000 0.932 103 V CB -0.392 31.366 31.823 -0.108 0.000 1.011 103 V HN -0.186 7.814 8.190 -0.316 0.000 0.475 104 K N 2.196 122.551 120.400 -0.074 0.000 2.515 104 K HA -0.143 4.157 4.320 -0.033 0.000 0.196 104 K C -0.158 176.426 176.600 -0.028 0.000 1.038 104 K CA 1.584 57.847 56.287 -0.039 0.000 0.967 104 K CB -0.052 32.435 32.500 -0.022 0.000 0.780 104 K HN -0.090 8.122 8.250 -0.064 0.000 0.483 105 D N 0.910 121.282 120.400 -0.046 0.000 2.467 105 D HA 0.180 4.821 4.640 0.002 0.000 0.220 105 D C -0.286 175.974 176.300 -0.068 0.000 1.103 105 D CA -1.315 52.668 54.000 -0.028 0.000 0.886 105 D CB -0.555 40.231 40.800 -0.023 0.000 1.025 105 D HN -0.420 7.825 8.370 -0.064 0.086 0.514 106 Y N 5.876 126.086 120.300 -0.151 0.000 2.315 106 Y HA -0.476 3.882 4.550 -0.320 0.000 0.288 106 Y C -0.494 175.281 175.900 -0.209 0.000 1.154 106 Y CA 3.541 61.509 58.100 -0.221 0.000 1.229 106 Y CB 0.577 38.940 38.460 -0.161 0.000 0.980 106 Y HN -0.026 8.323 8.280 0.115 0.000 0.540 107 D N -4.993 115.423 120.400 0.025 0.000 2.427 107 D HA -0.109 4.518 4.640 -0.022 0.000 0.224 107 D C 0.045 176.340 176.300 -0.008 0.000 1.157 107 D CA -1.654 52.354 54.000 0.014 0.000 0.828 107 D CB -1.278 39.569 40.800 0.080 0.000 0.974 107 D HN -0.462 7.923 8.370 0.074 0.029 0.498 108 V N 1.163 121.049 119.914 -0.047 0.000 2.843 108 V HA -0.309 3.816 4.120 0.008 0.000 0.305 108 V C -0.607 175.521 176.094 0.057 0.000 1.120 108 V CA 1.545 63.852 62.300 0.011 0.000 1.254 108 V CB 0.983 32.824 31.823 0.031 0.000 0.901 108 V HN -0.384 7.540 8.190 -0.122 0.193 0.503 109 E N 7.577 127.795 120.200 0.030 0.000 2.046 109 E HA -0.003 4.374 4.350 0.044 0.000 0.279 109 E C -0.955 175.595 176.600 -0.084 0.000 0.989 109 E CA -1.268 55.135 56.400 0.004 0.000 0.798 109 E CB 0.111 29.810 29.700 -0.002 0.000 1.086 109 E HN 0.211 8.580 8.360 0.015 0.000 0.399 110 I N 7.453 127.888 120.570 -0.224 0.000 2.453 110 I HA -0.198 3.865 4.170 -0.264 -0.051 0.300 110 I C -0.398 175.425 176.117 -0.491 0.000 1.159 110 I CA -1.148 59.859 61.300 -0.489 0.000 1.379 110 I CB -2.337 34.968 38.000 -1.158 0.000 1.460 110 I HN 0.291 8.405 8.210 -0.159 0.000 0.601 111 R N 6.826 127.181 120.500 -0.242 0.000 2.234 111 R HA 0.003 4.249 4.340 -0.156 0.000 0.324 111 R C -1.032 175.187 176.300 -0.134 0.000 1.054 111 R CA -0.714 55.292 56.100 -0.156 0.000 0.912 111 R CB 0.577 30.830 30.300 -0.079 0.000 1.030 111 R HN -0.256 7.909 8.270 -0.175 0.000 0.455 112 L N 5.901 127.064 121.223 -0.099 0.000 2.259 112 L HA 0.152 4.623 4.340 -0.050 -0.161 0.288 112 L C 0.077 176.951 176.870 0.006 0.000 1.051 112 L CA -0.688 54.132 54.840 -0.034 0.000 0.824 112 L CB -0.569 41.502 42.059 0.020 0.000 1.206 112 L HN 0.344 8.519 8.230 -0.092 0.000 0.429 113 S N 3.788 119.492 115.700 0.007 0.000 2.608 113 S HA -0.031 4.460 4.470 0.034 0.000 0.261 113 S C -0.414 174.204 174.600 0.029 0.000 1.314 113 S CA -0.164 58.050 58.200 0.023 0.000 0.992 113 S CB 1.084 64.290 63.200 0.010 0.000 0.935 113 S HN -0.118 8.189 8.310 -0.005 0.000 0.564 114 H N 1.551 120.631 119.070 0.017 0.000 3.343 114 H HA -0.332 4.221 4.556 -0.006 0.000 0.207 114 H C -0.911 174.419 175.328 0.003 0.000 0.784 114 H CA 2.151 58.202 56.048 0.004 0.000 1.351 114 H CB -0.578 29.185 29.762 0.001 0.000 1.527 114 H HN 0.344 8.720 8.280 0.159 0.000 0.512 115 E N 2.990 123.079 120.200 -0.185 0.000 1.884 115 E HA -0.104 4.021 4.350 -0.374 0.000 0.260 115 E C -2.306 174.088 176.600 -0.344 0.000 1.063 115 E CA 0.819 57.024 56.400 -0.324 0.000 1.812 115 E CB 1.208 30.761 29.700 -0.245 0.000 3.592 115 E HN -0.296 8.049 8.360 -0.025 0.000 0.989 116 H N -1.399 117.611 119.070 -0.100 0.000 2.472 116 H HA 0.150 4.616 4.556 -0.149 0.000 0.338 116 H C -0.234 175.048 175.328 -0.077 0.000 1.133 116 H CA -0.279 55.706 56.048 -0.105 0.000 1.216 116 H CB 1.479 31.193 29.762 -0.080 0.000 1.497 116 H HN -0.636 7.718 8.280 0.123 0.000 0.500 117 Q N 0.786 120.582 119.800 -0.007 0.000 2.118 117 Q HA 0.267 4.637 4.340 0.049 0.000 0.219 117 Q C -1.550 174.470 176.000 0.034 0.000 0.794 117 Q CA -0.962 54.844 55.803 0.006 0.000 1.035 117 Q CB 1.292 29.998 28.738 -0.053 0.000 1.177 117 Q HN 0.131 8.346 8.270 -0.092 0.000 0.478 118 A N -0.284 122.559 122.820 0.038 0.000 2.455 118 A HA 0.374 4.785 4.320 0.152 0.000 0.300 118 A C -2.587 175.167 177.584 0.284 0.000 1.040 118 A CA -0.191 51.894 52.037 0.080 0.000 0.697 118 A CB 2.428 21.307 19.000 -0.201 0.000 1.265 118 A HN -0.740 7.372 8.150 0.033 0.057 0.407 119 Y N -0.634 119.792 120.300 0.211 0.000 2.519 119 Y HA 1.027 6.036 4.550 0.357 -0.244 0.336 119 Y C -2.023 173.944 175.900 0.112 0.000 1.089 119 Y CA -1.647 56.567 58.100 0.190 0.000 1.025 119 Y CB 3.259 41.720 38.460 0.002 0.000 1.318 119 Y HN 0.055 8.414 8.280 0.132 0.000 0.452 120 R N 1.129 121.539 120.500 -0.151 0.000 2.707 120 R HA 0.363 4.479 4.340 -0.374 0.000 0.272 120 R C -1.811 174.312 176.300 -0.295 0.000 1.011 120 R CA -1.182 54.739 56.100 -0.298 0.000 0.893 120 R CB 4.335 34.453 30.300 -0.303 0.000 1.233 120 R HN -0.086 8.174 8.270 -0.017 0.000 0.464 121 W N 1.617 122.874 121.300 -0.073 0.000 2.288 121 W HA 0.309 5.135 4.660 0.010 -0.160 0.325 121 W C -0.235 176.252 176.519 -0.054 0.000 1.019 121 W CA -0.311 57.013 57.345 -0.035 0.000 1.403 121 W CB 0.041 29.463 29.460 -0.062 0.000 1.226 121 W HN 0.156 8.408 8.180 0.120 0.000 0.391 122 L N 1.603 122.907 121.223 0.136 0.000 2.257 122 L HA 0.484 4.865 4.340 0.068 0.000 0.257 122 L C -0.411 176.523 176.870 0.107 0.000 1.033 122 L CA -2.411 52.473 54.840 0.073 0.000 0.835 122 L CB 2.466 44.508 42.059 -0.027 0.000 1.398 122 L HN 0.274 8.569 8.230 0.108 0.000 0.429 123 G N -2.390 106.456 108.800 0.076 0.000 2.588 123 G HA2 0.161 4.311 3.960 0.036 0.000 0.278 123 G HA3 0.161 4.146 3.960 0.042 0.000 0.278 123 G C -0.178 174.850 174.900 0.213 0.000 1.307 123 G CA -0.762 44.385 45.100 0.078 0.000 1.016 123 G HN 0.091 8.410 8.290 0.048 0.000 0.503 124 L N 0.051 121.436 121.223 0.271 0.000 2.012 124 L HA -0.293 4.578 4.340 0.885 0.000 0.210 124 L C 1.469 178.471 176.870 0.221 0.000 1.073 124 L CA 3.017 58.141 54.840 0.474 0.000 0.748 124 L CB -0.103 42.173 42.059 0.362 0.000 0.891 124 L HN 0.599 8.906 8.230 0.128 0.000 0.431 125 E N -0.686 119.576 120.200 0.103 0.000 2.031 125 E HA -0.501 3.872 4.350 0.038 0.000 0.193 125 E C 1.803 178.418 176.600 0.024 0.000 0.994 125 E CA 3.218 59.644 56.400 0.043 0.000 0.800 125 E CB -1.457 28.250 29.700 0.012 0.000 0.752 125 E HN 0.317 8.722 8.360 0.076 0.000 0.447 126 E N 1.267 121.477 120.200 0.017 0.000 2.153 126 E HA -0.266 4.250 4.350 -0.059 -0.203 0.194 126 E C 1.595 178.161 176.600 -0.056 0.000 0.988 126 E CA 2.665 59.042 56.400 -0.038 0.000 0.811 126 E CB -0.330 29.339 29.700 -0.051 0.000 0.746 126 E HN -0.124 8.255 8.360 0.032 0.000 0.466 127 A N -1.306 121.539 122.820 0.041 0.000 2.014 127 A HA -0.255 4.030 4.320 -0.058 0.000 0.218 127 A C 1.624 179.197 177.584 -0.018 0.000 1.163 127 A CA 3.203 55.263 52.037 0.038 0.000 0.652 127 A CB -0.797 18.367 19.000 0.274 0.000 0.808 127 A HN 0.461 8.489 8.150 0.121 0.195 0.449 128 C N -0.671 118.631 119.300 0.003 0.000 2.466 128 C HA -0.343 4.098 4.460 -0.031 0.000 0.278 128 C C 1.530 176.485 174.990 -0.058 0.000 1.288 128 C CA 2.555 61.560 59.018 -0.023 0.000 1.722 128 C CB -0.704 27.035 27.740 -0.000 0.000 2.017 128 C HN 0.084 8.106 8.230 0.042 0.234 0.488 129 Q N 0.385 120.146 119.800 -0.066 0.000 2.079 129 Q HA -0.281 4.015 4.340 -0.072 0.000 0.200 129 Q C 2.055 177.993 176.000 -0.103 0.000 0.974 129 Q CA 2.721 58.475 55.803 -0.080 0.000 0.840 129 Q CB -0.831 27.863 28.738 -0.074 0.000 0.898 129 Q HN -0.388 7.849 8.270 -0.054 0.000 0.430 130 L N -1.704 119.430 121.223 -0.148 0.000 2.056 130 L HA -0.223 4.072 4.340 -0.075 0.000 0.207 130 L C 1.471 178.341 176.870 -0.000 0.000 1.078 130 L CA 1.864 56.614 54.840 -0.150 0.000 0.749 130 L CB -0.117 41.635 42.059 -0.512 0.000 0.901 130 L HN -0.602 7.528 8.230 -0.168 0.000 0.433 131 A N -3.475 119.327 122.820 -0.031 0.000 1.865 131 A HA -0.294 4.182 4.320 0.259 0.000 0.217 131 A C 0.312 177.516 177.584 -0.634 0.000 1.191 131 A CA 2.203 54.235 52.037 -0.008 0.000 0.623 131 A CB 0.282 19.339 19.000 0.095 0.000 0.826 131 A HN -0.347 7.771 8.150 -0.053 0.000 0.444 132 Q N -6.009 113.526 119.800 -0.441 0.000 2.253 132 Q HA -0.387 3.778 4.340 -0.293 0.000 0.186 132 Q C -1.721 173.911 176.000 -0.612 0.000 0.624 132 Q CA 1.422 56.899 55.803 -0.543 0.000 1.417 132 Q CB -1.074 27.281 28.738 -0.637 0.000 1.543 132 Q HN -0.269 7.866 8.270 -0.226 0.000 0.809 133 F N -1.263 118.669 119.950 -0.030 0.000 2.420 133 F HA 0.163 4.671 4.527 -0.031 0.000 0.342 133 F C 0.457 176.241 175.800 -0.027 0.000 1.113 133 F CA -2.339 55.632 58.000 -0.049 0.000 1.059 133 F CB 1.240 40.160 39.000 -0.134 0.000 1.128 133 F HN -0.561 7.344 8.300 -0.463 0.116 0.475 134 K N 4.783 125.271 120.400 0.147 0.000 2.063 134 K HA -0.384 3.966 4.320 0.051 0.000 0.208 134 K C 1.378 178.030 176.600 0.086 0.000 1.048 134 K CA 3.771 60.108 56.287 0.084 0.000 0.928 134 K CB -0.561 31.980 32.500 0.068 0.000 0.713 134 K HN 0.605 8.951 8.250 0.159 0.000 0.442 135 E N 0.748 121.013 120.200 0.108 0.000 2.072 135 E HA -0.235 4.147 4.350 0.053 0.000 0.191 135 E C 2.334 178.983 176.600 0.083 0.000 0.985 135 E CA 2.798 59.239 56.400 0.070 0.000 0.801 135 E CB -1.067 28.658 29.700 0.041 0.000 0.750 135 E HN 0.267 8.707 8.360 0.141 0.004 0.452 136 M N -0.457 119.229 119.600 0.144 0.000 2.086 136 M HA -0.344 4.267 4.480 0.218 0.000 0.261 136 M C 2.401 178.724 176.300 0.039 0.000 1.067 136 M CA 3.715 59.116 55.300 0.168 0.000 1.116 136 M CB -0.619 32.171 32.600 0.316 0.000 1.348 136 M HN -0.115 8.290 8.290 0.192 0.000 0.407 137 K N -1.239 119.187 120.400 0.042 0.000 2.063 137 K HA -0.377 3.918 4.320 -0.041 0.000 0.208 137 K C 2.595 179.175 176.600 -0.033 0.000 1.048 137 K CA 3.718 59.998 56.287 -0.013 0.000 0.928 137 K CB -0.326 32.174 32.500 0.000 0.000 0.713 137 K HN 0.402 8.706 8.250 0.090 0.000 0.442 138 A N -1.045 121.767 122.820 -0.015 0.000 1.872 138 A HA -0.119 4.175 4.320 -0.043 0.000 0.214 138 A C 1.913 179.436 177.584 -0.101 0.000 1.187 138 A CA 2.853 54.866 52.037 -0.040 0.000 0.614 138 A CB -0.873 18.123 19.000 -0.007 0.000 0.826 138 A HN -0.021 8.138 8.150 0.015 -0.000 0.442 139 A N 0.031 122.817 122.820 -0.057 0.000 1.908 139 A HA -0.278 3.959 4.320 -0.138 0.000 0.218 139 A C 2.322 179.780 177.584 -0.210 0.000 1.181 139 A CA 2.979 54.971 52.037 -0.075 0.000 0.627 139 A CB -0.579 18.511 19.000 0.150 0.000 0.818 139 A HN 0.836 8.844 8.150 0.001 0.142 0.445 140 L N -2.319 118.735 121.223 -0.281 0.000 2.056 140 L HA -0.431 3.367 4.340 -0.902 0.000 0.207 140 L C 2.192 178.936 176.870 -0.209 0.000 1.078 140 L CA 3.120 57.594 54.840 -0.609 0.000 0.749 140 L CB -0.226 41.367 42.059 -0.776 0.000 0.901 140 L HN 0.647 8.636 8.230 -0.191 0.126 0.433 141 Q N 0.455 120.206 119.800 -0.083 0.000 2.049 141 Q HA -0.293 4.164 4.340 0.195 0.000 0.198 141 Q C 2.350 178.315 176.000 -0.058 0.000 0.971 141 Q CA 3.102 58.926 55.803 0.035 0.000 0.833 141 Q CB 0.078 28.817 28.738 0.001 0.000 0.896 141 Q HN 0.295 8.303 8.270 -0.116 0.192 0.434 142 E N 0.458 120.512 120.200 -0.244 0.000 2.110 142 E HA -0.287 3.847 4.350 -0.360 0.000 0.193 142 E C 2.746 179.028 176.600 -0.529 0.000 0.988 142 E CA 2.514 58.590 56.400 -0.539 0.000 0.804 142 E CB -0.209 28.848 29.700 -1.071 0.000 0.745 142 E HN 1.014 9.083 8.360 -0.235 0.151 0.458 143 G N -1.587 106.995 108.800 -0.364 0.000 2.418 143 G HA2 -0.281 3.613 3.960 -0.110 0.000 0.217 143 G HA3 -0.281 3.649 3.960 -0.104 -0.032 0.217 143 G C 1.039 175.929 174.900 -0.017 0.000 1.158 143 G CA 2.025 47.039 45.100 -0.144 0.000 0.771 143 G HN 0.433 8.317 8.290 -0.336 0.205 0.545 144 H N 2.595 121.691 119.070 0.045 0.000 2.387 144 H HA -0.352 4.159 4.556 -0.074 0.000 0.299 144 H C 2.023 177.344 175.328 -0.011 0.000 1.090 144 H CA 3.311 59.367 56.048 0.014 0.000 1.332 144 H CB 0.273 30.078 29.762 0.072 0.000 1.386 144 H HN -0.293 7.979 8.280 0.112 0.076 0.516 145 Q N 0.084 119.954 119.800 0.116 0.000 2.030 145 Q HA -0.389 3.981 4.340 0.050 0.000 0.204 145 Q C 1.955 178.016 176.000 0.103 0.000 0.986 145 Q CA 3.057 58.903 55.803 0.072 0.000 0.843 145 Q CB -0.150 28.607 28.738 0.032 0.000 0.904 145 Q HN -0.400 7.801 8.270 0.068 0.109 0.420 146 F N 0.111 120.085 119.950 0.039 0.000 2.134 146 F HA -0.297 4.292 4.527 0.103 0.000 0.299 146 F C 2.083 177.914 175.800 0.052 0.000 1.097 146 F CA 2.989 61.041 58.000 0.087 0.000 1.264 146 F CB 0.165 39.258 39.000 0.156 0.000 1.001 146 F HN -0.821 7.634 8.300 0.259 0.000 0.479 147 L N -0.959 120.412 121.223 0.247 0.000 2.081 147 L HA -0.502 3.976 4.340 0.231 0.000 0.212 147 L C 2.296 179.154 176.870 -0.020 0.000 1.080 147 L CA 3.134 58.037 54.840 0.105 0.000 0.754 147 L CB -0.960 41.060 42.059 -0.066 0.000 0.893 147 L HN -0.294 8.093 8.230 0.262 0.000 0.433 148 C N -1.359 117.921 119.300 -0.034 0.000 2.398 148 C HA -0.410 4.028 4.460 -0.037 0.000 0.279 148 C C 1.210 176.131 174.990 -0.115 0.000 1.250 148 C CA 3.017 61.999 59.018 -0.059 0.000 1.786 148 C CB -1.834 25.876 27.740 -0.050 0.000 2.018 148 C HN -0.021 8.099 8.230 0.007 0.115 0.494 149 S N -2.940 112.616 115.700 -0.240 0.000 2.593 149 S HA 0.017 4.376 4.470 -0.185 0.000 0.217 149 S C -0.239 174.217 174.600 -0.241 0.000 0.966 149 S CA 1.014 59.035 58.200 -0.298 0.000 0.914 149 S CB 0.381 63.268 63.200 -0.521 0.000 0.776 149 S HN -0.058 7.923 8.310 -0.309 0.143 0.523 150 I N 0.699 121.185 120.570 -0.139 0.000 4.584 150 I HA 0.033 4.227 4.170 0.041 0.000 0.194 150 I C -0.173 175.970 176.117 0.044 0.000 1.597 150 I CA -1.266 60.051 61.300 0.029 0.000 1.068 150 I CB 1.538 39.650 38.000 0.188 0.000 1.773 150 I HN 0.057 7.932 8.210 -0.127 0.259 0.765 151 E N 0.227 120.483 120.200 0.093 0.000 2.463 151 E HA -0.164 4.215 4.350 0.049 0.000 0.191 151 E C -0.404 176.232 176.600 0.060 0.000 1.083 151 E CA 1.106 57.549 56.400 0.073 0.000 0.872 151 E CB -1.111 28.645 29.700 0.093 0.000 0.966 151 E HN 0.335 8.783 8.360 0.146 0.000 0.491 152 A N -0.895 121.955 122.820 0.051 0.000 2.119 152 A HA -0.138 4.210 4.320 0.047 0.000 0.217 152 A C 0.364 177.953 177.584 0.008 0.000 1.153 152 A CA 1.065 53.121 52.037 0.032 0.000 0.692 152 A CB 0.106 19.116 19.000 0.017 0.000 0.799 152 A HN -0.528 7.522 8.150 0.051 0.130 0.458 153 L N 0.000 121.223 121.223 0.001 0.000 2.949 153 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 153 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 153 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 153 L HN 0.000 8.190 8.230 0.003 0.042 0.502