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 1tey_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKVQVNNVV VLDNPSPFYN PFQFEITFEC IEDLSEDLEW KIIYVGSAES DATA SEQUENCE EEYDQVLDSV LVGPVPAGRH MFVFQADAPN PGLIPDADAV GVTVVLITCT DATA SEQUENCE YRGQEFIRVG YYVNNEYTET ELRENPPVKP DFSKLQRNIL ASNPRVTRFH DATA SEQUENCE INWEDN 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 4.392 4.480 -0.146 0.000 0.227 1 M C 0.000 175.936 176.300 -0.607 0.000 1.140 1 M CA 0.000 55.178 55.300 -0.204 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 A N 0.601 122.898 122.820 -0.872 0.000 2.440 2 A HA -0.056 2.058 4.320 -3.676 0.000 0.251 2 A C 0.101 176.902 177.584 -1.305 0.000 1.089 2 A CA 0.592 51.547 52.037 -1.803 0.000 0.779 2 A CB 0.518 18.818 19.000 -1.166 0.000 1.022 2 A HN -0.301 7.526 8.150 -0.539 0.000 0.492 3 K N 0.957 120.406 120.400 -1.585 0.000 2.211 3 K HA -0.011 4.042 4.320 -0.445 0.000 0.201 3 K C -0.713 175.608 176.600 -0.465 0.000 1.052 3 K CA 1.640 57.529 56.287 -0.664 0.000 0.973 3 K CB 0.235 32.505 32.500 -0.383 0.000 0.766 3 K HN 0.436 6.956 8.250 -2.883 0.000 0.466 4 V N -2.574 116.967 119.914 -0.621 0.000 2.686 4 V HA 0.252 4.550 4.120 0.078 -0.131 0.306 4 V C -1.263 174.793 176.094 -0.064 0.000 1.065 4 V CA -1.633 60.616 62.300 -0.084 0.000 0.894 4 V CB 2.563 34.502 31.823 0.194 0.000 1.004 4 V HN -0.579 6.790 8.190 -1.369 0.000 0.424 5 Q N 7.764 127.645 119.800 0.135 0.000 2.320 5 Q HA 0.312 4.766 4.340 0.189 0.000 0.268 5 Q C -1.783 174.411 176.000 0.323 0.000 1.023 5 Q CA -2.363 53.543 55.803 0.172 0.000 0.744 5 Q CB 2.570 31.336 28.738 0.047 0.000 1.246 5 Q HN 0.561 8.835 8.270 0.195 0.114 0.462 6 V N 8.379 128.536 119.914 0.405 0.000 2.479 6 V HA -0.216 4.341 4.120 0.544 -0.111 0.281 6 V C -0.454 175.799 176.094 0.265 0.000 1.031 6 V CA 1.625 64.183 62.300 0.430 0.000 1.038 6 V CB -0.358 31.738 31.823 0.454 0.000 0.981 6 V HN 0.522 8.956 8.190 0.407 0.000 0.478 7 N N 7.387 126.224 118.700 0.228 0.000 2.622 7 N HA 0.062 4.881 4.740 0.131 0.000 0.213 7 N C -0.717 174.873 175.510 0.133 0.000 1.037 7 N CA 1.830 54.968 53.050 0.147 0.000 0.999 7 N CB 1.518 40.069 38.487 0.107 0.000 1.342 7 N HN 0.461 9.000 8.380 0.266 0.000 0.465 8 N N 0.820 119.600 118.700 0.133 0.000 2.419 8 N HA 0.099 4.905 4.740 0.110 0.000 0.277 8 N C -2.397 173.198 175.510 0.140 0.000 1.006 8 N CA -0.289 52.831 53.050 0.116 0.000 0.923 8 N CB 1.911 40.447 38.487 0.082 0.000 1.140 8 N HN -0.469 7.997 8.380 0.143 0.000 0.488 9 V N 5.230 125.239 119.914 0.158 0.000 2.612 9 V HA 0.787 5.216 4.120 0.162 -0.212 0.301 9 V C -2.085 174.152 176.094 0.238 0.000 1.059 9 V CA -2.115 60.306 62.300 0.201 0.000 0.886 9 V CB 2.188 34.154 31.823 0.237 0.000 1.007 9 V HN 0.235 8.516 8.190 0.152 0.000 0.426 10 V N 2.027 122.048 119.914 0.179 0.000 3.007 10 V HA 0.486 4.673 4.120 0.112 0.000 0.311 10 V C -2.350 173.767 176.094 0.038 0.000 1.120 10 V CA -2.594 59.765 62.300 0.098 0.000 0.980 10 V CB 3.391 35.245 31.823 0.052 0.000 1.033 10 V HN 0.004 8.288 8.190 0.155 0.000 0.429 11 V N 2.083 121.924 119.914 -0.122 0.000 2.427 11 V HA 0.416 4.543 4.120 -0.184 -0.117 0.286 11 V C -0.259 175.720 176.094 -0.192 0.000 1.034 11 V CA -0.429 61.736 62.300 -0.226 0.000 0.893 11 V CB 0.732 32.313 31.823 -0.403 0.000 0.982 11 V HN 0.106 8.208 8.190 -0.148 0.000 0.452 12 L N 5.531 126.623 121.223 -0.219 0.000 2.260 12 L HA 0.284 4.552 4.340 -0.120 0.000 0.265 12 L C -0.266 176.492 176.870 -0.186 0.000 1.015 12 L CA -1.744 53.003 54.840 -0.156 0.000 0.826 12 L CB 2.448 44.442 42.059 -0.108 0.000 1.373 12 L HN 0.560 8.505 8.230 -0.299 0.106 0.450 13 D N -4.811 115.509 120.400 -0.134 0.000 2.304 13 D HA -0.438 4.143 4.640 -0.099 0.000 0.162 13 D C -0.994 175.230 176.300 -0.126 0.000 1.458 13 D CA 2.382 56.303 54.000 -0.130 0.000 1.334 13 D CB 0.031 40.733 40.800 -0.164 0.000 1.250 13 D HN 0.374 8.682 8.370 -0.103 0.000 0.458 14 N N -0.391 118.225 118.700 -0.140 0.000 2.524 14 N HA 0.163 4.911 4.740 -0.110 -0.074 0.283 14 N C -2.175 173.293 175.510 -0.070 0.000 1.142 14 N CA -1.221 51.762 53.050 -0.112 0.000 0.984 14 N CB 0.752 39.166 38.487 -0.121 0.000 1.155 14 N HN -0.658 7.474 8.380 -0.162 0.151 0.467 15 P HA 0.690 5.297 4.420 -0.056 -0.220 0.288 15 P C -1.395 175.879 177.300 -0.042 0.000 1.267 15 P CA -1.040 62.034 63.100 -0.043 0.000 0.815 15 P CB 1.071 32.760 31.700 -0.018 0.000 0.989 16 S N 1.865 117.535 115.700 -0.049 0.000 2.625 16 S HA 0.406 4.864 4.470 -0.019 0.000 0.271 16 S C -2.715 171.878 174.600 -0.012 0.000 1.161 16 S CA -1.730 56.449 58.200 -0.037 0.000 0.820 16 S CB 1.939 65.101 63.200 -0.064 0.000 1.137 16 S HN -0.255 8.020 8.310 -0.059 0.000 0.470 17 P HA -0.016 4.668 4.420 0.120 -0.193 0.264 17 P C 0.732 178.086 177.300 0.091 0.000 1.179 17 P CA 0.197 63.355 63.100 0.096 0.000 0.763 17 P CB 0.282 32.053 31.700 0.117 0.000 0.806 18 F N 2.857 122.815 119.950 0.013 0.000 2.225 18 F HA -0.439 3.998 4.527 -0.149 0.000 0.302 18 F C -0.991 174.708 175.800 -0.168 0.000 1.068 18 F CA 2.759 60.707 58.000 -0.087 0.000 1.327 18 F CB 0.456 39.429 39.000 -0.046 0.000 1.043 18 F HN 0.384 8.783 8.300 0.321 0.094 0.506 19 Y N -7.445 112.682 120.300 -0.287 0.000 2.465 19 Y HA -0.138 4.006 4.550 -0.677 0.000 0.311 19 Y C -0.139 175.562 175.900 -0.332 0.000 1.204 19 Y CA -0.192 57.678 58.100 -0.383 0.000 1.272 19 Y CB -1.167 37.218 38.460 -0.125 0.000 1.083 19 Y HN -0.140 8.258 8.280 0.282 0.051 0.508 20 N N 0.434 118.975 118.700 -0.265 0.000 2.493 20 N HA 0.120 4.764 4.740 -0.160 0.000 0.275 20 N C -2.451 172.822 175.510 -0.395 0.000 1.186 20 N CA -2.600 50.298 53.050 -0.252 0.000 0.978 20 N CB -0.253 38.106 38.487 -0.213 0.000 1.184 20 N HN -0.375 7.705 8.380 -0.302 0.119 0.487 21 P HA 0.212 4.568 4.420 -0.279 -0.103 0.282 21 P C -0.690 176.394 177.300 -0.361 0.000 1.249 21 P CA -0.989 61.950 63.100 -0.268 0.000 0.806 21 P CB 0.906 32.544 31.700 -0.104 0.000 0.984 22 F N 2.194 122.022 119.950 -0.203 0.000 2.552 22 F HA -0.097 4.146 4.527 -0.473 0.000 0.342 22 F C -0.619 174.934 175.800 -0.411 0.000 1.257 22 F CA 0.742 58.538 58.000 -0.340 0.000 1.058 22 F CB -1.132 37.815 39.000 -0.088 0.000 1.288 22 F HN 0.380 8.570 8.300 -0.032 0.090 0.627 23 Q N 4.815 124.361 119.800 -0.423 0.000 2.390 23 Q HA 0.572 5.045 4.340 -0.077 -0.179 0.249 23 Q C -1.379 174.336 176.000 -0.475 0.000 0.996 23 Q CA -1.343 54.288 55.803 -0.287 0.000 0.899 23 Q CB 1.567 30.194 28.738 -0.185 0.000 1.216 23 Q HN -0.090 7.892 8.270 -0.480 0.000 0.465 24 F N 6.606 126.578 119.950 0.037 0.000 2.495 24 F HA 0.586 5.213 4.527 -0.052 -0.131 0.327 24 F C -1.077 174.680 175.800 -0.071 0.000 1.103 24 F CA -1.913 56.075 58.000 -0.021 0.000 0.949 24 F CB 3.721 42.712 39.000 -0.015 0.000 1.142 24 F HN 1.094 9.385 8.300 0.164 0.108 0.457 25 E N 3.569 123.827 120.200 0.097 0.000 2.070 25 E HA 0.449 4.864 4.350 -0.091 -0.119 0.261 25 E C -1.301 175.269 176.600 -0.051 0.000 0.926 25 E CA -1.496 54.891 56.400 -0.021 0.000 0.760 25 E CB 1.684 31.382 29.700 -0.004 0.000 1.133 25 E HN 0.805 9.246 8.360 0.136 0.000 0.420 26 I N 8.956 129.364 120.570 -0.270 0.000 2.312 26 I HA 0.195 4.353 4.170 -0.019 0.000 0.290 26 I C -1.347 174.744 176.117 -0.044 0.000 1.008 26 I CA -0.580 60.580 61.300 -0.233 0.000 1.226 26 I CB 0.919 38.553 38.000 -0.610 0.000 1.371 26 I HN 0.749 8.657 8.210 -0.503 0.000 0.468 27 T N 10.085 124.715 114.554 0.127 0.000 2.801 27 T HA 0.691 5.341 4.350 0.141 -0.215 0.306 27 T C -0.853 174.031 174.700 0.306 0.000 1.020 27 T CA -0.869 61.331 62.100 0.166 0.000 0.948 27 T CB 0.064 68.982 68.868 0.084 0.000 0.962 27 T HN 0.928 9.245 8.240 0.127 0.000 0.465 28 F N 4.683 124.773 119.950 0.233 0.000 2.520 28 F HA 0.685 5.495 4.527 0.271 -0.121 0.322 28 F C -2.839 173.116 175.800 0.258 0.000 1.103 28 F CA -3.521 54.669 58.000 0.316 0.000 0.926 28 F CB 2.904 42.250 39.000 0.576 0.000 1.154 28 F HN 0.961 9.371 8.300 0.184 0.000 0.453 29 E N 3.116 123.425 120.200 0.182 0.000 2.081 29 E HA 0.420 4.885 4.350 -0.082 -0.164 0.276 29 E C -0.083 176.582 176.600 0.107 0.000 0.950 29 E CA -2.597 53.827 56.400 0.040 0.000 0.776 29 E CB 2.393 32.103 29.700 0.016 0.000 1.094 29 E HN 0.903 9.327 8.360 0.277 0.102 0.402 30 C N 8.885 128.248 119.300 0.105 0.000 2.555 30 C HA 0.005 4.706 4.460 0.117 -0.171 0.385 30 C C 1.373 176.362 174.990 -0.002 0.000 1.296 30 C CA 1.817 60.899 59.018 0.107 0.000 1.757 30 C CB -0.773 27.073 27.740 0.177 0.000 2.445 30 C HN 0.943 9.102 8.230 0.054 0.103 0.571 31 I N 5.274 125.797 120.570 -0.078 0.000 2.617 31 I HA -0.315 3.811 4.170 -0.073 0.000 0.256 31 I C 0.209 176.271 176.117 -0.093 0.000 1.167 31 I CA 2.057 63.293 61.300 -0.105 0.000 1.469 31 I CB 0.245 38.138 38.000 -0.178 0.000 1.098 31 I HN 0.603 8.633 8.210 -0.125 0.104 0.436 32 E N -2.514 117.626 120.200 -0.100 0.000 2.433 32 E HA 0.186 4.509 4.350 -0.045 0.000 0.273 32 E C -1.951 174.634 176.600 -0.025 0.000 0.950 32 E CA -2.298 54.063 56.400 -0.065 0.000 0.796 32 E CB 3.686 33.332 29.700 -0.090 0.000 1.330 32 E HN -0.742 7.517 8.360 -0.124 0.026 0.455 33 D N 0.629 121.030 120.400 0.002 0.000 2.383 33 D HA -0.134 4.532 4.640 0.043 0.000 0.252 33 D C -0.192 176.133 176.300 0.042 0.000 1.166 33 D CA 0.792 54.811 54.000 0.030 0.000 0.879 33 D CB 0.484 41.304 40.800 0.033 0.000 1.164 33 D HN 0.166 8.535 8.370 -0.002 0.000 0.462 34 L N 5.505 126.762 121.223 0.057 0.000 2.305 34 L HA 0.143 4.541 4.340 0.096 0.000 0.281 34 L C -0.000 176.933 176.870 0.105 0.000 1.085 34 L CA -0.644 54.246 54.840 0.085 0.000 0.813 34 L CB -0.514 41.591 42.059 0.077 0.000 1.157 34 L HN 0.500 8.767 8.230 0.062 0.000 0.436 35 S N 2.811 118.594 115.700 0.137 0.000 2.497 35 S HA 0.134 4.652 4.470 0.080 0.000 0.221 35 S C -0.032 174.635 174.600 0.112 0.000 1.037 35 S CA 0.613 58.875 58.200 0.105 0.000 0.920 35 S CB 1.494 64.746 63.200 0.087 0.000 0.800 35 S HN 0.507 8.928 8.310 0.185 0.000 0.505 36 E N 1.982 122.289 120.200 0.180 0.000 2.280 36 E HA 0.158 4.563 4.350 0.091 0.000 0.264 36 E C -1.400 175.312 176.600 0.187 0.000 1.064 36 E CA -1.505 54.992 56.400 0.160 0.000 0.900 36 E CB 1.793 31.572 29.700 0.131 0.000 1.123 36 E HN -0.224 8.293 8.360 0.262 0.000 0.418 37 D N 0.403 120.880 120.400 0.128 0.000 2.256 37 D HA 0.014 4.889 4.640 0.106 -0.171 0.250 37 D C -0.764 175.618 176.300 0.137 0.000 1.093 37 D CA -0.777 53.288 54.000 0.108 0.000 0.882 37 D CB 1.016 41.851 40.800 0.058 0.000 1.185 37 D HN 0.066 8.490 8.370 0.089 0.000 0.437 38 L N 1.733 123.027 121.223 0.119 0.000 2.278 38 L HA 0.086 4.491 4.340 0.108 0.000 0.287 38 L C -1.388 175.477 176.870 -0.008 0.000 1.072 38 L CA -1.029 53.841 54.840 0.050 0.000 0.819 38 L CB 0.651 42.718 42.059 0.013 0.000 1.176 38 L HN -0.218 8.081 8.230 0.116 0.000 0.435 39 E N 8.104 128.257 120.200 -0.079 0.000 2.014 39 E HA 0.224 4.608 4.350 0.056 0.000 0.275 39 E C -1.371 175.166 176.600 -0.104 0.000 0.997 39 E CA -1.602 54.777 56.400 -0.035 0.000 0.804 39 E CB 0.970 30.651 29.700 -0.031 0.000 1.090 39 E HN 0.128 8.448 8.360 -0.068 0.000 0.401 40 W N 6.575 127.884 121.300 0.014 0.000 2.315 40 W HA 0.264 5.090 4.660 0.074 -0.122 0.316 40 W C -0.164 176.535 176.519 0.300 0.000 1.211 40 W CA -0.625 56.816 57.345 0.160 0.000 1.201 40 W CB 1.392 31.042 29.460 0.317 0.000 1.184 40 W HN 0.988 9.308 8.180 0.405 0.104 0.544 41 K N 0.330 120.979 120.400 0.415 0.000 2.469 41 K HA 0.670 5.431 4.320 0.445 -0.174 0.254 41 K C -1.613 174.984 176.600 -0.005 0.000 0.939 41 K CA -1.288 55.155 56.287 0.261 0.000 0.812 41 K CB 5.216 37.759 32.500 0.072 0.000 1.301 41 K HN 0.696 9.117 8.250 0.284 0.000 0.433 42 I N 3.704 124.228 120.570 -0.078 0.000 2.347 42 I HA 0.366 4.491 4.170 -0.380 -0.183 0.283 42 I C -1.178 174.849 176.117 -0.149 0.000 1.058 42 I CA -0.860 60.269 61.300 -0.284 0.000 1.202 42 I CB 0.667 38.421 38.000 -0.411 0.000 1.386 42 I HN 0.466 8.753 8.210 0.129 0.000 0.475 43 I N 7.585 128.077 120.570 -0.129 0.000 2.291 43 I HA 0.081 4.357 4.170 -0.031 -0.125 0.290 43 I C -1.398 174.690 176.117 -0.047 0.000 1.050 43 I CA -0.835 60.424 61.300 -0.067 0.000 1.245 43 I CB -0.188 37.769 38.000 -0.072 0.000 1.405 43 I HN 0.413 8.527 8.210 -0.161 0.000 0.478 44 Y N 9.165 129.378 120.300 -0.144 0.000 2.320 44 Y HA 0.239 4.711 4.550 -0.129 0.000 0.324 44 Y C -1.231 174.665 175.900 -0.008 0.000 1.190 44 Y CA -1.185 56.852 58.100 -0.106 0.000 1.215 44 Y CB 3.085 41.470 38.460 -0.125 0.000 1.221 44 Y HN 0.821 9.066 8.280 0.093 0.091 0.486 45 V N 5.976 125.542 119.914 -0.581 0.000 2.446 45 V HA -0.233 3.796 4.120 -0.152 0.000 0.276 45 V C -0.091 175.894 176.094 -0.182 0.000 1.030 45 V CA 1.270 63.365 62.300 -0.340 0.000 1.033 45 V CB -0.152 31.470 31.823 -0.335 0.000 0.993 45 V HN 0.342 7.960 8.190 -0.952 0.000 0.477 46 G N 7.411 116.248 108.800 0.062 0.000 2.414 46 G HA2 -0.133 3.987 3.960 0.267 0.000 0.215 46 G HA3 -0.133 4.134 3.960 0.234 -0.167 0.215 46 G C -1.189 173.805 174.900 0.156 0.000 1.188 46 G CA 1.388 46.601 45.100 0.188 0.000 0.783 46 G HN 0.203 8.593 8.290 0.060 -0.065 0.537 47 S N -1.061 114.741 115.700 0.170 0.000 2.571 47 S HA 0.517 5.160 4.470 0.098 -0.114 0.284 47 S C -1.507 173.152 174.600 0.099 0.000 1.128 47 S CA -1.845 56.445 58.200 0.150 0.000 0.970 47 S CB 2.812 66.180 63.200 0.280 0.000 1.039 47 S HN -0.814 7.609 8.310 0.189 0.000 0.485 48 A N 4.500 127.355 122.820 0.058 0.000 2.066 48 A HA -0.165 4.172 4.320 0.029 0.000 0.218 48 A C 1.066 178.683 177.584 0.055 0.000 1.157 48 A CA 2.826 54.888 52.037 0.041 0.000 0.670 48 A CB -0.019 18.999 19.000 0.030 0.000 0.804 48 A HN 0.712 9.352 8.150 0.048 -0.461 0.453 49 E N -1.987 118.261 120.200 0.079 0.000 2.072 49 E HA -0.188 4.198 4.350 0.059 0.000 0.191 49 E C -0.908 175.753 176.600 0.102 0.000 0.985 49 E CA 1.839 58.290 56.400 0.086 0.000 0.801 49 E CB 0.150 29.908 29.700 0.096 0.000 0.750 49 E HN 0.212 8.587 8.360 0.086 0.036 0.452 50 S N -2.857 112.940 115.700 0.162 0.000 2.721 50 S HA 0.189 4.668 4.470 0.015 0.000 0.264 50 S C -0.568 174.062 174.600 0.049 0.000 1.161 50 S CA -0.421 57.824 58.200 0.074 0.000 1.113 50 S CB 1.142 64.354 63.200 0.021 0.000 1.079 50 S HN -0.494 7.954 8.310 0.230 0.000 0.479 51 E N 5.808 126.006 120.200 -0.004 0.000 2.409 51 E HA -0.201 4.404 4.350 0.038 -0.232 0.198 51 E C 1.456 178.031 176.600 -0.043 0.000 1.024 51 E CA 2.030 58.428 56.400 -0.003 0.000 0.861 51 E CB 0.058 29.747 29.700 -0.019 0.000 0.788 51 E HN 0.617 8.968 8.360 -0.016 0.000 0.521 52 E N -1.288 118.826 120.200 -0.143 0.000 2.472 52 E HA -0.184 4.191 4.350 -0.114 -0.092 0.200 52 E C 0.333 176.824 176.600 -0.181 0.000 1.046 52 E CA 0.827 57.113 56.400 -0.190 0.000 0.871 52 E CB -0.639 28.899 29.700 -0.271 0.000 0.806 52 E HN 0.156 8.347 8.360 -0.177 0.063 0.533 53 Y N -3.335 116.971 120.300 0.010 0.000 2.502 53 Y HA -0.110 4.455 4.550 0.025 0.000 0.295 53 Y C -0.070 175.850 175.900 0.033 0.000 1.193 53 Y CA 0.047 58.163 58.100 0.025 0.000 1.295 53 Y CB -0.700 37.781 38.460 0.036 0.000 1.059 53 Y HN -0.594 7.581 8.280 -0.060 0.069 0.514 54 D N 0.190 120.662 120.400 0.119 0.000 2.423 54 D HA -0.103 4.811 4.640 0.098 -0.215 0.238 54 D C -0.103 176.250 176.300 0.088 0.000 1.142 54 D CA 0.472 54.520 54.000 0.080 0.000 0.884 54 D CB 0.506 41.312 40.800 0.009 0.000 1.199 54 D HN -0.560 7.654 8.370 0.057 0.190 0.438 55 Q N 0.047 119.911 119.800 0.107 0.000 2.289 55 Q HA 0.326 4.706 4.340 0.068 0.000 0.270 55 Q C -2.190 173.855 176.000 0.075 0.000 1.038 55 Q CA -1.863 53.997 55.803 0.095 0.000 0.812 55 Q CB 2.553 31.364 28.738 0.121 0.000 1.300 55 Q HN 0.432 8.780 8.270 0.129 0.000 0.427 56 V N 5.236 125.175 119.914 0.042 0.000 2.530 56 V HA 0.307 4.664 4.120 0.009 -0.231 0.282 56 V C -0.736 175.386 176.094 0.046 0.000 1.048 56 V CA -0.046 62.271 62.300 0.028 0.000 0.997 56 V CB 0.900 32.735 31.823 0.019 0.000 0.987 56 V HN 0.499 8.711 8.190 0.036 0.000 0.477 57 L N 7.648 128.895 121.223 0.040 0.000 2.276 57 L HA 0.169 4.551 4.340 0.069 0.000 0.194 57 L C -0.070 176.871 176.870 0.117 0.000 1.099 57 L CA 1.458 56.339 54.840 0.068 0.000 0.800 57 L CB 0.717 42.803 42.059 0.046 0.000 0.994 57 L HN 0.862 9.096 8.230 0.007 0.000 0.475 58 D N -3.713 116.800 120.400 0.188 0.000 2.547 58 D HA 0.294 5.043 4.640 0.181 0.000 0.231 58 D C -2.051 174.483 176.300 0.390 0.000 1.099 58 D CA -0.785 53.382 54.000 0.278 0.000 0.901 58 D CB 3.042 44.072 40.800 0.382 0.000 1.478 58 D HN -0.349 8.120 8.370 0.164 0.000 0.471 59 S N 1.193 117.043 115.700 0.250 0.000 2.677 59 S HA 0.772 5.719 4.470 0.469 -0.195 0.283 59 S C -0.996 173.615 174.600 0.017 0.000 1.159 59 S CA -1.254 57.084 58.200 0.230 0.000 1.001 59 S CB 2.881 66.168 63.200 0.145 0.000 1.032 59 S HN 0.060 8.460 8.310 0.150 0.000 0.487 60 V N 6.342 126.190 119.914 -0.109 0.000 2.350 60 V HA 0.136 4.121 4.120 -0.226 0.000 0.276 60 V C -1.765 174.315 176.094 -0.024 0.000 1.028 60 V CA -0.764 61.382 62.300 -0.257 0.000 0.860 60 V CB 1.200 32.625 31.823 -0.663 0.000 0.990 60 V HN 0.514 8.638 8.190 0.045 0.093 0.453 61 L N 7.847 129.048 121.223 -0.038 0.000 2.322 61 L HA 0.921 5.676 4.340 0.130 -0.338 0.281 61 L C 0.032 176.888 176.870 -0.024 0.000 1.014 61 L CA -1.234 53.625 54.840 0.031 0.000 0.815 61 L CB 2.088 44.161 42.059 0.023 0.000 1.247 61 L HN 0.364 8.547 8.230 -0.080 0.000 0.421 62 V N 5.464 125.388 119.914 0.016 0.000 2.293 62 V HA 0.173 4.261 4.120 -0.054 0.000 0.275 62 V C -1.023 175.086 176.094 0.026 0.000 1.021 62 V CA -1.045 61.245 62.300 -0.017 0.000 0.815 62 V CB 0.270 32.072 31.823 -0.036 0.000 1.025 62 V HN 0.029 8.278 8.190 0.098 0.000 0.448 63 G N 8.065 116.873 108.800 0.014 0.000 2.415 63 G HA2 0.426 4.415 3.960 0.047 0.000 0.317 63 G HA3 0.426 4.402 3.960 0.026 0.000 0.317 63 G C -2.127 172.784 174.900 0.019 0.000 1.152 63 G CA -1.585 43.532 45.100 0.028 0.000 0.956 63 G HN 0.148 8.436 8.290 -0.004 0.000 0.458 64 P HA 0.211 4.739 4.420 0.061 -0.071 0.285 64 P C -1.914 175.406 177.300 0.035 0.000 1.285 64 P CA -1.554 61.573 63.100 0.046 0.000 0.854 64 P CB 3.136 34.866 31.700 0.051 0.000 1.180 65 V N -1.045 118.904 119.914 0.059 0.000 2.348 65 V HA 0.424 4.525 4.120 -0.032 0.000 0.270 65 V C -1.453 174.681 176.094 0.066 0.000 1.037 65 V CA -3.134 59.195 62.300 0.049 0.000 0.872 65 V CB 0.180 32.099 31.823 0.160 0.000 1.002 65 V HN 0.294 8.532 8.190 0.081 0.000 0.464 66 P HA 0.165 4.806 4.420 0.090 -0.166 0.278 66 P C -0.384 177.040 177.300 0.206 0.000 1.238 66 P CA -1.500 61.678 63.100 0.130 0.000 0.794 66 P CB 0.602 32.389 31.700 0.144 0.000 0.955 67 A N 2.106 124.995 122.820 0.115 0.000 2.522 67 A HA -0.320 4.135 4.320 0.084 -0.084 0.256 67 A C -0.481 177.132 177.584 0.048 0.000 1.086 67 A CA 0.742 52.824 52.037 0.074 0.000 0.763 67 A CB -0.124 18.889 19.000 0.022 0.000 1.024 67 A HN 0.386 8.584 8.150 0.080 0.000 0.502 68 G N 2.020 110.825 108.800 0.009 0.000 2.350 68 G HA2 -0.080 3.807 3.960 -0.122 0.000 0.305 68 G HA3 -0.080 3.736 3.960 -0.240 0.000 0.305 68 G C -2.617 172.131 174.900 -0.253 0.000 1.479 68 G CA 0.140 45.149 45.100 -0.152 0.000 0.949 68 G HN -0.404 7.887 8.290 0.046 0.026 0.651 69 R N 2.285 122.603 120.500 -0.303 0.000 2.220 69 R HA 0.162 4.531 4.340 -0.238 -0.172 0.340 69 R C -0.792 175.241 176.300 -0.445 0.000 1.076 69 R CA -0.179 55.750 56.100 -0.285 0.000 0.920 69 R CB -0.097 30.110 30.300 -0.154 0.000 1.062 69 R HN 0.319 8.434 8.270 -0.259 0.000 0.469 70 H N 6.594 125.367 119.070 -0.495 0.000 2.458 70 H HA 0.225 4.649 4.556 -0.219 0.000 0.330 70 H C -1.706 173.466 175.328 -0.260 0.000 1.111 70 H CA -1.010 54.782 56.048 -0.426 0.000 1.245 70 H CB 2.765 32.174 29.762 -0.588 0.000 1.456 70 H HN 0.719 8.629 8.280 -0.617 0.000 0.488 71 M N 5.693 125.328 119.600 0.057 0.000 2.006 71 M HA 0.455 5.209 4.480 0.105 -0.211 0.314 71 M C -1.866 174.535 176.300 0.168 0.000 0.926 71 M CA -1.376 53.979 55.300 0.093 0.000 0.906 71 M CB 0.854 33.469 32.600 0.026 0.000 1.422 71 M HN 0.434 8.756 8.290 0.053 0.000 0.397 72 F N 6.568 126.558 119.950 0.066 0.000 2.541 72 F HA 0.558 5.102 4.527 0.027 0.000 0.331 72 F C -2.938 172.884 175.800 0.037 0.000 1.057 72 F CA -2.239 55.778 58.000 0.029 0.000 0.975 72 F CB 2.420 41.411 39.000 -0.014 0.000 1.246 72 F HN 0.697 9.132 8.300 0.225 0.000 0.484 73 V N 1.491 121.422 119.914 0.029 0.000 2.370 73 V HA 0.502 4.725 4.120 -0.131 -0.181 0.283 73 V C -1.332 174.836 176.094 0.124 0.000 1.023 73 V CA -0.852 61.437 62.300 -0.019 0.000 0.857 73 V CB 1.073 32.923 31.823 0.046 0.000 0.985 73 V HN 0.106 8.427 8.190 0.218 0.000 0.443 74 F N 9.343 129.272 119.950 -0.036 0.000 2.405 74 F HA 0.287 4.978 4.527 0.273 0.000 0.355 74 F C -2.011 173.906 175.800 0.196 0.000 1.121 74 F CA -1.543 56.560 58.000 0.172 0.000 1.112 74 F CB 2.374 41.488 39.000 0.189 0.000 1.126 74 F HN 1.018 9.288 8.300 0.130 0.108 0.481 75 Q N 5.909 126.049 119.800 0.566 0.000 2.292 75 Q HA 0.883 5.701 4.340 0.325 -0.283 0.270 75 Q C -1.733 174.500 176.000 0.388 0.000 1.024 75 Q CA -1.794 54.228 55.803 0.365 0.000 0.768 75 Q CB 3.549 32.391 28.738 0.172 0.000 1.250 75 Q HN 0.283 8.809 8.270 0.426 0.000 0.447 76 A N 3.816 126.862 122.820 0.378 0.000 2.423 76 A HA 0.368 4.847 4.320 0.264 0.000 0.304 76 A C -2.365 175.363 177.584 0.240 0.000 1.104 76 A CA -1.784 50.450 52.037 0.327 0.000 0.757 76 A CB 3.135 22.350 19.000 0.359 0.000 1.313 76 A HN 0.218 8.594 8.150 0.377 0.000 0.423 77 D N -0.836 119.653 120.400 0.148 0.000 2.440 77 D HA -0.096 4.517 4.640 -0.045 0.000 0.269 77 D C 0.298 176.578 176.300 -0.032 0.000 1.249 77 D CA -0.479 53.529 54.000 0.015 0.000 1.055 77 D CB 1.845 42.644 40.800 -0.001 0.000 1.104 77 D HN 0.146 8.604 8.370 0.147 0.000 0.561 78 A N -0.903 121.753 122.820 -0.272 0.000 2.386 78 A HA 0.044 4.000 4.320 -0.606 0.000 0.248 78 A C -1.903 175.595 177.584 -0.145 0.000 1.082 78 A CA -1.337 50.399 52.037 -0.500 0.000 0.789 78 A CB -0.539 17.763 19.000 -1.164 0.000 1.025 78 A HN 0.177 8.162 8.150 -0.274 0.000 0.490 79 P HA -0.073 4.408 4.420 0.101 0.000 0.272 79 P C -1.149 176.221 177.300 0.118 0.000 1.240 79 P CA -0.973 62.189 63.100 0.104 0.000 0.791 79 P CB 0.765 32.539 31.700 0.124 0.000 0.978 80 N N -0.627 118.134 118.700 0.101 0.000 2.417 80 N HA -0.124 4.629 4.740 0.021 0.000 0.272 80 N C 0.172 175.691 175.510 0.014 0.000 1.304 80 N CA -1.212 51.867 53.050 0.049 0.000 0.906 80 N CB -0.040 38.476 38.487 0.050 0.000 1.135 80 N HN 0.221 8.669 8.380 0.113 0.000 0.483 81 P HA -0.047 4.095 4.420 -0.463 0.000 0.230 81 P C -0.247 176.822 177.300 -0.385 0.000 1.158 81 P CA 0.985 63.808 63.100 -0.462 0.000 0.769 81 P CB 0.119 31.375 31.700 -0.740 0.000 0.807 82 G N -2.634 106.060 108.800 -0.178 0.000 2.777 82 G HA2 -0.028 3.852 3.960 -0.133 0.000 0.211 82 G HA3 -0.028 3.881 3.960 -0.085 0.000 0.211 82 G C 0.292 175.133 174.900 -0.098 0.000 1.149 82 G CA 0.191 45.220 45.100 -0.119 0.000 0.785 82 G HN -0.042 8.431 8.290 -0.123 -0.257 0.536 83 L N -0.605 120.583 121.223 -0.059 0.000 2.463 83 L HA 0.124 4.355 4.340 -0.183 0.000 0.219 83 L C -0.839 175.999 176.870 -0.052 0.000 1.088 83 L CA 0.077 54.878 54.840 -0.065 0.000 0.849 83 L CB 1.324 43.422 42.059 0.064 0.000 1.012 83 L HN -0.510 7.520 8.230 -0.036 0.178 0.468 84 I N -0.689 119.913 120.570 0.053 0.000 2.396 84 I HA 0.309 4.827 4.170 0.123 -0.274 0.289 84 I C -1.611 174.563 176.117 0.094 0.000 1.056 84 I CA -1.717 59.667 61.300 0.140 0.000 1.365 84 I CB -0.153 38.037 38.000 0.317 0.000 1.407 84 I HN -0.981 7.253 8.210 0.040 0.000 0.509 85 P HA 0.263 4.651 4.420 -0.053 0.000 0.276 85 P C -0.261 177.043 177.300 0.005 0.000 1.244 85 P CA -1.324 61.766 63.100 -0.017 0.000 0.801 85 P CB 1.149 32.837 31.700 -0.020 0.000 1.006 86 D N 1.638 122.042 120.400 0.006 0.000 2.103 86 D HA -0.367 4.273 4.640 -0.001 0.000 0.190 86 D C 1.899 178.182 176.300 -0.027 0.000 0.997 86 D CA 4.410 58.409 54.000 -0.002 0.000 0.833 86 D CB -0.433 40.375 40.800 0.013 0.000 0.961 86 D HN 0.358 8.729 8.370 0.001 0.000 0.447 87 A N -5.135 117.678 122.820 -0.012 0.000 2.167 87 A HA -0.122 4.190 4.320 -0.013 0.000 0.214 87 A C 0.109 177.679 177.584 -0.023 0.000 1.151 87 A CA 1.737 53.767 52.037 -0.012 0.000 0.735 87 A CB -0.316 18.686 19.000 0.004 0.000 0.802 87 A HN 0.053 8.203 8.150 -0.001 0.000 0.467 88 D N -2.429 117.955 120.400 -0.027 0.000 2.423 88 D HA 0.043 4.670 4.640 -0.022 0.000 0.208 88 D C 1.371 177.632 176.300 -0.064 0.000 1.068 88 D CA 0.843 54.828 54.000 -0.025 0.000 0.860 88 D CB 1.160 41.966 40.800 0.009 0.000 0.992 88 D HN -0.717 7.473 8.370 -0.023 0.166 0.504 89 A N -0.171 122.576 122.820 -0.122 0.000 1.933 89 A HA -0.165 4.042 4.320 -0.188 0.000 0.218 89 A C 1.413 178.793 177.584 -0.341 0.000 1.175 89 A CA 2.621 54.497 52.037 -0.269 0.000 0.628 89 A CB 0.036 18.738 19.000 -0.497 0.000 0.814 89 A HN 0.092 8.182 8.150 -0.099 0.000 0.444 90 V N -3.090 116.655 119.914 -0.282 0.000 3.226 90 V HA -0.019 3.802 4.120 -0.499 0.000 0.385 90 V C -0.648 175.344 176.094 -0.170 0.000 1.268 90 V CA -0.219 61.898 62.300 -0.304 0.000 1.443 90 V CB -2.993 28.723 31.823 -0.180 0.000 1.290 90 V HN -0.478 7.576 8.190 -0.205 0.013 0.490 91 G N -0.246 108.476 108.800 -0.131 0.000 2.846 91 G HA2 0.173 4.102 3.960 -0.053 0.000 0.299 91 G HA3 0.173 4.110 3.960 -0.039 0.000 0.299 91 G C -2.581 172.309 174.900 -0.015 0.000 1.242 91 G CA -0.250 44.816 45.100 -0.057 0.000 0.800 91 G HN -0.603 7.488 8.290 -0.156 0.105 0.538 92 V N 0.841 120.768 119.914 0.022 0.000 2.347 92 V HA 0.805 5.164 4.120 0.087 -0.187 0.280 92 V C -0.763 175.386 176.094 0.091 0.000 1.021 92 V CA -2.301 60.044 62.300 0.074 0.000 0.847 92 V CB 2.194 34.068 31.823 0.084 0.000 0.990 92 V HN 0.209 8.408 8.190 0.015 0.000 0.444 93 T N 7.628 122.245 114.554 0.104 0.000 2.948 93 T HA 0.291 4.634 4.350 -0.012 0.000 0.285 93 T C -1.706 172.991 174.700 -0.005 0.000 1.019 93 T CA -2.545 59.559 62.100 0.007 0.000 1.013 93 T CB 2.134 70.963 68.868 -0.065 0.000 1.117 93 T HN 0.360 8.688 8.240 0.146 0.000 0.533 94 V N 1.015 120.811 119.914 -0.196 0.000 2.581 94 V HA 0.595 4.825 4.120 -0.095 -0.167 0.303 94 V C -1.482 174.451 176.094 -0.268 0.000 1.041 94 V CA -0.732 61.448 62.300 -0.200 0.000 0.907 94 V CB 2.360 34.023 31.823 -0.267 0.000 0.994 94 V HN 0.246 8.260 8.190 -0.295 0.000 0.442 95 V N 5.796 125.715 119.914 0.008 0.000 2.357 95 V HA 0.346 4.510 4.120 0.072 0.000 0.284 95 V C -2.498 173.566 176.094 -0.050 0.000 1.018 95 V CA -2.341 60.042 62.300 0.137 0.000 0.841 95 V CB 1.545 33.669 31.823 0.503 0.000 0.991 95 V HN 0.916 9.034 8.190 0.064 0.110 0.437 96 L N 9.718 130.855 121.223 -0.144 0.000 2.295 96 L HA 0.823 5.341 4.340 -0.230 -0.316 0.285 96 L C -0.642 176.074 176.870 -0.256 0.000 1.035 96 L CA -1.799 52.921 54.840 -0.201 0.000 0.806 96 L CB 1.861 43.824 42.059 -0.161 0.000 1.214 96 L HN 0.452 8.510 8.230 -0.124 0.098 0.426 97 I N 2.943 123.337 120.570 -0.294 0.000 2.337 97 I HA 0.665 4.902 4.170 -0.311 -0.254 0.285 97 I C 0.096 176.107 176.117 -0.177 0.000 1.041 97 I CA -1.164 59.965 61.300 -0.286 0.000 1.199 97 I CB 0.353 38.142 38.000 -0.352 0.000 1.370 97 I HN 0.512 8.433 8.210 -0.294 0.113 0.470 98 T N 4.922 119.379 114.554 -0.160 0.000 2.867 98 T HA 0.946 5.419 4.350 -0.210 -0.249 0.282 98 T C -0.246 174.272 174.700 -0.303 0.000 1.000 98 T CA -2.176 59.799 62.100 -0.208 0.000 1.042 98 T CB 1.945 70.700 68.868 -0.189 0.000 0.973 98 T HN 0.267 8.419 8.240 -0.148 0.000 0.465 99 C N 4.782 123.724 119.300 -0.596 0.000 2.293 99 C HA 0.677 4.904 4.460 -0.660 -0.163 0.323 99 C C -0.409 174.071 174.990 -0.850 0.000 1.240 99 C CA -2.360 56.114 59.018 -0.907 0.000 1.497 99 C CB 0.218 27.061 27.740 -1.495 0.000 2.171 99 C HN 0.316 8.164 8.230 -0.637 0.000 0.465 100 T N 8.528 122.817 114.554 -0.443 0.000 2.749 100 T HA 0.193 4.483 4.350 -0.285 -0.111 0.295 100 T C -2.166 172.513 174.700 -0.036 0.000 0.936 100 T CA 0.779 62.732 62.100 -0.246 0.000 1.060 100 T CB 0.130 68.895 68.868 -0.171 0.000 0.904 100 T HN 1.105 9.025 8.240 -0.373 0.096 0.500 101 Y N 7.949 128.182 120.300 -0.112 0.000 2.346 101 Y HA 0.233 4.748 4.550 -0.058 0.000 0.332 101 Y C -0.558 175.262 175.900 -0.132 0.000 0.985 101 Y CA -0.846 57.211 58.100 -0.071 0.000 1.112 101 Y CB 3.252 41.680 38.460 -0.053 0.000 1.170 101 Y HN 0.782 8.957 8.280 0.020 0.117 0.447 102 R N 6.412 126.562 120.500 -0.584 0.000 3.875 102 R HA -0.391 3.907 4.340 -0.435 -0.219 0.321 102 R C -0.521 175.611 176.300 -0.279 0.000 1.196 102 R CA 0.610 56.407 56.100 -0.505 0.000 0.868 102 R CB -2.642 27.277 30.300 -0.634 0.000 1.333 102 R HN 1.222 9.536 8.270 -0.495 -0.341 0.522 103 G N -4.775 103.899 108.800 -0.210 0.000 2.176 103 G HA2 -0.441 3.432 3.960 -0.145 0.000 0.253 103 G HA3 -0.441 3.426 3.960 -0.155 0.000 0.253 103 G C -1.171 173.621 174.900 -0.180 0.000 0.979 103 G CA -0.091 44.908 45.100 -0.167 0.000 0.641 103 G HN 0.470 8.598 8.290 -0.195 0.044 0.530 104 Q N 0.347 120.028 119.800 -0.198 0.000 2.330 104 Q HA 0.174 4.377 4.340 -0.227 0.000 0.269 104 Q C -1.165 174.705 176.000 -0.218 0.000 1.022 104 Q CA -1.419 54.257 55.803 -0.213 0.000 0.796 104 Q CB 2.448 31.062 28.738 -0.206 0.000 1.271 104 Q HN -0.168 7.778 8.270 -0.205 0.201 0.450 105 E N 5.146 125.153 120.200 -0.321 0.000 2.200 105 E HA 0.546 4.878 4.350 -0.461 -0.259 0.283 105 E C -0.215 176.198 176.600 -0.311 0.000 1.015 105 E CA -0.402 55.744 56.400 -0.423 0.000 0.819 105 E CB 0.779 30.195 29.700 -0.474 0.000 1.081 105 E HN 0.558 8.700 8.360 -0.363 0.000 0.397 106 F N 0.540 120.412 119.950 -0.130 0.000 2.721 106 F HA 0.263 4.965 4.527 0.111 -0.108 0.301 106 F C -1.005 174.959 175.800 0.273 0.000 1.096 106 F CA -1.240 56.776 58.000 0.027 0.000 1.308 106 F CB 1.614 40.432 39.000 -0.303 0.000 1.086 106 F HN 0.346 7.935 8.300 -1.186 0.000 0.587 107 I N -1.151 119.402 120.570 -0.028 0.000 2.841 107 I HA 0.396 4.728 4.170 0.023 -0.148 0.298 107 I C -2.968 173.155 176.117 0.009 0.000 1.304 107 I CA -0.983 60.328 61.300 0.017 0.000 1.019 107 I CB 3.996 42.008 38.000 0.020 0.000 1.282 107 I HN -0.808 7.088 8.210 -0.445 0.047 0.432 108 R N 7.641 128.143 120.500 0.005 0.000 2.507 108 R HA 0.478 4.985 4.340 -0.068 -0.208 0.298 108 R C -2.077 174.131 176.300 -0.153 0.000 1.087 108 R CA -1.381 54.706 56.100 -0.022 0.000 0.917 108 R CB 3.155 33.549 30.300 0.157 0.000 1.173 108 R HN 0.788 8.881 8.270 -0.125 0.102 0.472 109 V N 8.122 127.908 119.914 -0.213 0.000 2.405 109 V HA 0.061 3.981 4.120 -0.334 0.000 0.264 109 V C -0.870 174.972 176.094 -0.420 0.000 1.048 109 V CA 0.426 62.515 62.300 -0.352 0.000 0.966 109 V CB -0.105 31.470 31.823 -0.413 0.000 1.015 109 V HN 0.717 8.680 8.190 -0.192 0.112 0.477 110 G N 7.482 116.022 108.800 -0.434 0.000 2.571 110 G HA2 0.309 4.038 3.960 -0.386 0.000 0.327 110 G HA3 0.309 3.997 3.960 -0.453 0.000 0.327 110 G C -1.867 172.690 174.900 -0.571 0.000 1.008 110 G CA -1.012 43.808 45.100 -0.467 0.000 1.136 110 G HN 0.741 8.688 8.290 -0.384 0.112 0.444 111 Y N 6.210 126.348 120.300 -0.269 0.000 2.341 111 Y HA 0.317 4.830 4.550 -0.062 0.000 0.340 111 Y C -0.797 175.014 175.900 -0.149 0.000 0.997 111 Y CA -2.035 56.001 58.100 -0.107 0.000 1.149 111 Y CB 1.394 39.933 38.460 0.133 0.000 1.171 111 Y HN 0.228 8.401 8.280 -0.180 0.000 0.494 112 Y N 3.931 124.399 120.300 0.280 0.000 2.452 112 Y HA 0.158 4.931 4.550 0.148 -0.134 0.348 112 Y C -0.834 175.179 175.900 0.188 0.000 0.985 112 Y CA -0.389 57.818 58.100 0.178 0.000 1.214 112 Y CB -0.039 38.489 38.460 0.113 0.000 1.136 112 Y HN 0.300 8.843 8.280 0.439 0.000 0.523 113 V N 4.945 125.048 119.914 0.315 0.000 2.370 113 V HA 0.256 4.672 4.120 0.218 -0.166 0.279 113 V C -2.242 173.970 176.094 0.198 0.000 1.029 113 V CA -2.310 60.145 62.300 0.260 0.000 0.870 113 V CB 2.076 34.095 31.823 0.326 0.000 0.984 113 V HN 0.808 9.174 8.190 0.294 0.000 0.451 114 N N 9.418 128.199 118.700 0.135 0.000 2.422 114 N HA 0.131 4.920 4.740 0.080 0.000 0.266 114 N C -1.873 173.659 175.510 0.038 0.000 1.007 114 N CA -1.363 51.734 53.050 0.078 0.000 0.941 114 N CB 1.197 39.718 38.487 0.056 0.000 1.115 114 N HN 0.712 9.061 8.380 0.127 0.106 0.492 115 N N 7.008 125.707 118.700 -0.001 0.000 2.469 115 N HA 0.765 5.776 4.740 -0.041 -0.296 0.253 115 N C -1.593 173.816 175.510 -0.168 0.000 0.970 115 N CA -0.376 52.631 53.050 -0.071 0.000 0.940 115 N CB 1.824 40.255 38.487 -0.093 0.000 1.128 115 N HN 0.428 8.689 8.380 0.001 0.119 0.503 116 E N 2.277 122.380 120.200 -0.161 0.000 2.314 116 E HA 0.345 4.512 4.350 -0.305 0.000 0.272 116 E C -1.295 175.206 176.600 -0.165 0.000 0.884 116 E CA -2.193 54.094 56.400 -0.188 0.000 0.753 116 E CB 4.767 34.432 29.700 -0.059 0.000 1.213 116 E HN -0.232 8.066 8.360 -0.103 0.000 0.432 117 Y N 2.200 122.480 120.300 -0.032 0.000 2.683 117 Y HA -0.101 4.621 4.550 -0.020 -0.183 0.340 117 Y C 1.834 177.732 175.900 -0.005 0.000 1.245 117 Y CA 1.581 59.668 58.100 -0.022 0.000 1.485 117 Y CB 0.025 38.467 38.460 -0.029 0.000 1.328 117 Y HN 0.574 8.683 8.280 -0.284 0.000 0.603 118 T N -1.004 113.654 114.554 0.174 0.000 3.035 118 T HA -0.097 4.298 4.350 0.076 0.000 0.259 118 T C 0.684 175.435 174.700 0.084 0.000 1.078 118 T CA 1.485 63.644 62.100 0.099 0.000 1.132 118 T CB 0.394 69.308 68.868 0.078 0.000 0.900 118 T HN 0.698 9.065 8.240 0.212 0.000 0.480 119 E N 2.764 123.020 120.200 0.093 0.000 2.220 119 E HA 0.013 4.381 4.350 0.030 0.000 0.272 119 E C 0.417 177.039 176.600 0.036 0.000 1.099 119 E CA -0.014 56.410 56.400 0.040 0.000 0.907 119 E CB -1.191 28.508 29.700 -0.001 0.000 1.022 119 E HN -0.143 8.297 8.360 0.134 0.000 0.428 120 T N 7.351 121.921 114.554 0.026 0.000 2.737 120 T HA -0.510 3.864 4.350 0.040 0.000 0.269 120 T C 1.721 176.425 174.700 0.007 0.000 1.040 120 T CA 4.828 66.942 62.100 0.024 0.000 1.142 120 T CB 0.021 68.898 68.868 0.015 0.000 0.861 120 T HN 0.386 8.639 8.240 0.021 0.000 0.456 121 E N 0.863 121.054 120.200 -0.016 0.000 2.153 121 E HA -0.204 4.131 4.350 -0.026 0.000 0.194 121 E C 1.726 178.282 176.600 -0.074 0.000 0.988 121 E CA 2.670 59.047 56.400 -0.038 0.000 0.811 121 E CB -0.452 29.222 29.700 -0.044 0.000 0.746 121 E HN 0.330 8.669 8.360 -0.014 0.013 0.466 122 L N -3.319 117.832 121.223 -0.120 0.000 2.395 122 L HA -0.120 4.040 4.340 -0.301 0.000 0.218 122 L C 1.909 178.707 176.870 -0.119 0.000 1.130 122 L CA 1.606 56.266 54.840 -0.299 0.000 0.826 122 L CB -0.318 41.358 42.059 -0.638 0.000 0.941 122 L HN -0.283 7.758 8.230 -0.083 0.140 0.451 123 R N -2.039 118.497 120.500 0.061 0.000 2.115 123 R HA -0.287 4.214 4.340 0.269 0.000 0.226 123 R C 1.935 178.275 176.300 0.066 0.000 1.100 123 R CA 2.686 58.869 56.100 0.139 0.000 0.980 123 R CB -0.370 29.990 30.300 0.101 0.000 0.875 123 R HN -0.478 7.676 8.270 0.035 0.138 0.445 124 E N -1.064 119.147 120.200 0.018 0.000 2.046 124 E HA -0.122 4.236 4.350 0.013 0.000 0.190 124 E C 0.489 177.087 176.600 -0.004 0.000 0.982 124 E CA 1.698 58.100 56.400 0.004 0.000 0.800 124 E CB 0.363 30.058 29.700 -0.009 0.000 0.756 124 E HN -0.400 7.827 8.360 0.003 0.134 0.449 125 N N -1.960 116.722 118.700 -0.031 0.000 2.804 125 N HA 0.327 5.058 4.740 -0.014 0.000 0.251 125 N C -2.503 172.966 175.510 -0.068 0.000 1.250 125 N CA -2.680 50.348 53.050 -0.037 0.000 0.820 125 N CB -0.084 38.377 38.487 -0.043 0.000 1.156 125 N HN -0.502 7.845 8.380 -0.054 0.000 0.512 126 P HA 0.129 4.523 4.420 -0.044 0.000 0.261 126 P C -1.922 175.369 177.300 -0.014 0.000 1.203 126 P CA -0.777 62.340 63.100 0.028 0.000 0.767 126 P CB -0.312 31.475 31.700 0.145 0.000 0.785 127 P HA -0.022 4.374 4.420 -0.039 0.000 0.272 127 P C 0.342 177.645 177.300 0.004 0.000 1.240 127 P CA -0.794 62.282 63.100 -0.039 0.000 0.791 127 P CB 0.750 32.410 31.700 -0.067 0.000 0.978 128 V N -0.588 119.329 119.914 0.005 0.000 2.469 128 V HA -0.229 3.900 4.120 0.015 0.000 0.251 128 V C -0.391 175.720 176.094 0.027 0.000 1.064 128 V CA 2.177 64.486 62.300 0.015 0.000 1.066 128 V CB 0.337 32.167 31.823 0.012 0.000 0.667 128 V HN 0.036 8.224 8.190 -0.003 0.000 0.461 129 K N 0.497 120.918 120.400 0.035 0.000 2.367 129 K HA 0.316 4.673 4.320 0.062 0.000 0.263 129 K C -1.887 174.757 176.600 0.072 0.000 1.000 129 K CA -3.600 52.724 56.287 0.062 0.000 0.891 129 K CB 0.337 32.881 32.500 0.075 0.000 1.117 129 K HN -0.375 7.876 8.250 0.025 0.014 0.443 130 P HA 0.118 4.661 4.420 0.205 0.000 0.268 130 P C -1.039 176.283 177.300 0.037 0.000 1.208 130 P CA -0.422 62.685 63.100 0.012 0.000 0.777 130 P CB 0.857 32.367 31.700 -0.318 0.000 0.875 131 D N 0.806 121.327 120.400 0.201 0.000 2.473 131 D HA 0.223 5.021 4.640 0.264 0.000 0.226 131 D C 0.663 177.088 176.300 0.208 0.000 1.089 131 D CA -1.980 52.167 54.000 0.245 0.000 0.883 131 D CB 0.596 41.506 40.800 0.184 0.000 1.029 131 D HN -0.312 8.391 8.370 0.555 0.000 0.517 132 F N 4.416 124.426 119.950 0.100 0.000 2.365 132 F HA -0.268 4.127 4.527 -0.220 0.000 0.300 132 F C 0.955 176.963 175.800 0.346 0.000 1.090 132 F CA 2.287 60.283 58.000 -0.007 0.000 1.408 132 F CB -0.060 38.813 39.000 -0.211 0.000 1.060 132 F HN 0.187 8.886 8.300 0.666 0.000 0.534 133 S N -3.750 112.282 115.700 0.554 0.000 2.561 133 S HA -0.070 4.766 4.470 0.611 0.000 0.225 133 S C 0.449 175.218 174.600 0.282 0.000 0.977 133 S CA 1.659 60.120 58.200 0.434 0.000 0.926 133 S CB -0.189 63.147 63.200 0.227 0.000 0.769 133 S HN 0.129 8.692 8.310 0.483 0.036 0.533 134 K N -2.048 118.518 120.400 0.277 0.000 2.380 134 K HA 0.228 4.659 4.320 0.186 0.000 0.198 134 K C -1.835 174.916 176.600 0.251 0.000 1.070 134 K CA -1.250 55.189 56.287 0.253 0.000 1.040 134 K CB 1.312 33.978 32.500 0.277 0.000 0.903 134 K HN -0.204 8.041 8.250 0.306 0.189 0.549 135 L N 1.037 122.361 121.223 0.168 0.000 2.367 135 L HA 0.109 4.348 4.340 -0.168 0.000 0.275 135 L C -1.871 175.031 176.870 0.054 0.000 1.129 135 L CA -0.544 54.272 54.840 -0.040 0.000 0.839 135 L CB 0.984 42.898 42.059 -0.242 0.000 1.133 135 L HN -0.920 7.256 8.230 0.216 0.184 0.453 136 Q N 6.311 126.111 119.800 0.000 0.000 2.271 136 Q HA 0.248 4.730 4.340 0.054 -0.109 0.258 136 Q C -1.195 174.813 176.000 0.013 0.000 0.936 136 Q CA -1.272 54.546 55.803 0.026 0.000 0.909 136 Q CB 2.095 30.846 28.738 0.020 0.000 1.253 136 Q HN 0.783 8.886 8.270 -0.063 0.129 0.440 137 R N 7.292 127.805 120.500 0.023 0.000 2.230 137 R HA 0.151 4.517 4.340 0.044 0.000 0.337 137 R C -1.373 174.926 176.300 -0.001 0.000 1.063 137 R CA -0.801 55.309 56.100 0.018 0.000 0.935 137 R CB 0.340 30.624 30.300 -0.026 0.000 1.121 137 R HN 0.960 9.128 8.270 0.019 0.113 0.486 138 N N 5.688 124.401 118.700 0.022 0.000 2.678 138 N HA 0.145 4.885 4.740 -0.000 0.000 0.231 138 N C -1.384 174.157 175.510 0.051 0.000 1.038 138 N CA -1.358 51.705 53.050 0.021 0.000 0.932 138 N CB 1.163 39.663 38.487 0.023 0.000 1.176 138 N HN 0.441 8.840 8.380 0.032 0.000 0.511 139 I N 5.466 126.054 120.570 0.030 0.000 2.389 139 I HA -0.179 4.186 4.170 0.139 -0.111 0.295 139 I C -0.310 175.838 176.117 0.053 0.000 1.117 139 I CA 0.234 61.572 61.300 0.062 0.000 1.317 139 I CB -0.773 37.224 38.000 -0.004 0.000 1.431 139 I HN -0.016 8.257 8.210 -0.013 -0.071 0.521 140 L N 8.089 129.390 121.223 0.131 0.000 2.451 140 L HA -0.006 4.385 4.340 0.085 0.000 0.272 140 L C 0.223 177.203 176.870 0.183 0.000 1.258 140 L CA -0.334 54.590 54.840 0.139 0.000 1.132 140 L CB -2.116 40.044 42.059 0.168 0.000 1.361 140 L HN 0.691 9.030 8.230 0.181 0.000 0.438 141 A N 5.499 128.355 122.820 0.061 0.000 2.119 141 A HA -0.160 4.152 4.320 -0.013 0.000 0.217 141 A C 0.425 178.133 177.584 0.207 0.000 1.153 141 A CA 2.286 54.341 52.037 0.030 0.000 0.692 141 A CB -0.388 18.523 19.000 -0.147 0.000 0.799 141 A HN -0.115 8.017 8.150 0.009 0.024 0.458 142 S N -2.959 112.831 115.700 0.151 0.000 2.515 142 S HA -0.059 4.490 4.470 0.131 0.000 0.231 142 S C -0.454 174.247 174.600 0.168 0.000 0.987 142 S CA 0.850 59.132 58.200 0.137 0.000 0.936 142 S CB 0.111 63.363 63.200 0.087 0.000 0.766 142 S HN 0.224 8.556 8.310 0.113 0.047 0.528 143 N N 0.993 119.838 118.700 0.241 0.000 2.898 143 N HA 0.322 5.172 4.740 0.184 0.000 0.245 143 N C -2.722 173.000 175.510 0.354 0.000 1.185 143 N CA -2.243 50.963 53.050 0.261 0.000 0.879 143 N CB 1.204 39.834 38.487 0.238 0.000 1.157 143 N HN -0.624 7.736 8.380 0.277 0.187 0.503 144 P HA 0.094 4.417 4.420 -0.162 0.000 0.291 144 P C -1.328 175.952 177.300 -0.034 0.000 1.378 144 P CA -0.745 62.366 63.100 0.019 0.000 0.853 144 P CB 0.423 32.152 31.700 0.049 0.000 1.002 145 R N 5.951 126.405 120.500 -0.077 0.000 2.429 145 R HA 0.120 4.479 4.340 0.031 0.000 0.302 145 R C -1.220 174.989 176.300 -0.152 0.000 1.268 145 R CA -1.151 54.925 56.100 -0.040 0.000 1.090 145 R CB -0.410 29.903 30.300 0.021 0.000 1.102 145 R HN 0.627 8.706 8.270 -0.162 0.094 0.522 146 V N 9.243 129.087 119.914 -0.118 0.000 2.356 146 V HA 0.042 4.054 4.120 -0.182 0.000 0.258 146 V C -0.604 175.397 176.094 -0.155 0.000 1.065 146 V CA -0.001 62.216 62.300 -0.138 0.000 0.935 146 V CB 0.025 31.799 31.823 -0.082 0.000 1.061 146 V HN -0.131 8.018 8.190 -0.068 0.000 0.484 147 T N 11.390 125.806 114.554 -0.229 0.000 2.801 147 T HA 0.281 4.449 4.350 -0.304 0.000 0.306 147 T C -1.853 172.487 174.700 -0.600 0.000 1.020 147 T CA -0.502 61.371 62.100 -0.378 0.000 0.948 147 T CB 0.371 68.999 68.868 -0.399 0.000 0.962 147 T HN 0.422 8.529 8.240 -0.222 0.000 0.465 148 R N 5.351 125.566 120.500 -0.475 0.000 2.474 148 R HA 0.312 4.534 4.340 -0.352 -0.093 0.295 148 R C -1.107 174.911 176.300 -0.469 0.000 0.980 148 R CA -1.375 54.506 56.100 -0.364 0.000 0.934 148 R CB 1.844 32.122 30.300 -0.036 0.000 1.101 148 R HN 0.086 8.159 8.270 -0.329 0.000 0.469 149 F N 0.328 120.330 119.950 0.086 0.000 2.458 149 F HA 0.159 4.734 4.527 0.080 0.000 0.336 149 F C -0.541 175.342 175.800 0.138 0.000 1.114 149 F CA -1.410 56.638 58.000 0.080 0.000 0.987 149 F CB 2.137 41.141 39.000 0.006 0.000 1.130 149 F HN 0.594 8.853 8.300 0.167 0.141 0.458 150 H N 5.289 124.491 119.070 0.221 0.000 3.015 150 H HA 0.097 4.794 4.556 0.235 0.000 0.268 150 H C -1.125 174.284 175.328 0.135 0.000 1.113 150 H CA 0.415 56.574 56.048 0.185 0.000 1.479 150 H CB -0.305 29.538 29.762 0.136 0.000 1.493 150 H HN 0.303 8.798 8.280 0.360 0.000 0.486 151 I N 0.430 120.875 120.570 -0.209 0.000 3.264 151 I HA 0.371 4.483 4.170 -0.098 0.000 0.309 151 I C -2.321 173.604 176.117 -0.319 0.000 1.099 151 I CA -2.813 58.347 61.300 -0.233 0.000 0.989 151 I CB 2.885 40.719 38.000 -0.276 0.000 1.250 151 I HN -0.544 7.533 8.210 -0.222 0.000 0.478 152 N N -0.877 117.701 118.700 -0.203 0.000 2.457 152 N HA -0.032 4.723 4.740 0.025 0.000 0.250 152 N C -0.806 174.673 175.510 -0.051 0.000 0.982 152 N CA -1.042 51.970 53.050 -0.063 0.000 0.941 152 N CB -0.234 38.248 38.487 -0.009 0.000 1.120 152 N HN 0.039 8.310 8.380 -0.182 0.000 0.505 153 W N 1.128 122.441 121.300 0.022 0.000 2.518 153 W HA -0.168 4.735 4.660 0.406 0.000 0.273 153 W C -0.442 176.169 176.519 0.154 0.000 1.247 153 W CA 0.966 58.428 57.345 0.195 0.000 1.288 153 W CB 0.230 29.726 29.460 0.060 0.000 1.107 153 W HN 0.045 8.541 8.180 0.527 0.000 0.586 154 E N -1.879 118.490 120.200 0.281 0.000 2.259 154 E HA -0.023 4.426 4.350 0.165 0.000 0.281 154 E C -0.879 175.766 176.600 0.075 0.000 1.027 154 E CA -0.561 55.932 56.400 0.156 0.000 0.838 154 E CB 0.739 30.511 29.700 0.119 0.000 1.066 154 E HN -0.464 8.042 8.360 0.287 0.026 0.401 155 D N 4.836 125.259 120.400 0.038 0.000 2.498 155 D HA -0.055 4.568 4.640 -0.029 0.000 0.229 155 D C -0.905 175.398 176.300 0.004 0.000 1.188 155 D CA 0.194 54.190 54.000 -0.007 0.000 1.028 155 D CB -0.450 40.333 40.800 -0.028 0.000 1.087 155 D HN 0.224 8.626 8.370 0.053 0.000 0.510 156 N N 0.000 118.706 118.700 0.010 0.000 1.763 156 N HA 0.000 4.748 4.740 0.013 0.000 0.220 156 N CA 0.000 53.059 53.050 0.014 0.000 0.885 156 N CB 0.000 38.505 38.487 0.030 0.000 1.341 156 N HN 0.000 8.360 8.380 0.009 0.025 0.667