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 2fvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQRSEIPHF PRTAAIDAYG KGGFYFAGMS HQGSLLFLPD AVWGWDVTKP DATA SEQUENCE EQIDRYSLQR VFDNANAIDT LIVGTGADVW IAPRQLREAL RGVNVVLDTM DATA SEQUENCE QTGPAIRTYN IMIGERRRVA AALIAVPLEH HHHHH 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 4.491 4.480 0.019 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 A N 0.477 123.297 122.820 0.000 0.000 6.219 2 A HA -0.331 3.983 4.320 -0.009 0.000 0.263 2 A C 0.025 177.604 177.584 -0.009 0.000 2.100 2 A CA 1.083 53.114 52.037 -0.009 0.000 0.709 2 A CB -0.912 18.076 19.000 -0.020 0.000 1.081 2 A HN -0.218 7.934 8.150 0.003 0.000 0.372 3 Q N 2.358 122.149 119.800 -0.014 0.000 3.026 3 Q HA -0.077 4.258 4.340 -0.008 0.000 0.258 3 Q C -0.258 175.736 176.000 -0.010 0.000 1.388 3 Q CA -0.904 54.892 55.803 -0.012 0.000 1.000 3 Q CB -1.372 27.358 28.738 -0.014 0.000 1.634 3 Q HN 0.370 8.628 8.270 -0.020 0.000 0.571 4 R N -1.250 119.247 120.500 -0.006 0.000 4.000 4 R HA -0.446 3.894 4.340 0.000 0.000 0.362 4 R C -0.992 175.306 176.300 -0.003 0.000 1.183 4 R CA 1.483 57.581 56.100 -0.003 0.000 1.011 4 R CB -1.350 28.948 30.300 -0.003 0.000 1.501 4 R HN 0.353 8.561 8.270 -0.004 0.060 0.553 5 S N -3.029 112.667 115.700 -0.008 0.000 2.537 5 S HA 0.167 4.636 4.470 -0.001 0.000 0.271 5 S C -1.871 172.717 174.600 -0.020 0.000 1.148 5 S CA -0.974 57.219 58.200 -0.011 0.000 0.868 5 S CB 2.746 65.935 63.200 -0.018 0.000 1.115 5 S HN -0.533 7.696 8.310 -0.011 0.075 0.461 6 E N 1.046 121.238 120.200 -0.013 0.000 2.404 6 E HA 0.034 4.374 4.350 -0.016 0.000 0.261 6 E C -0.268 176.264 176.600 -0.115 0.000 1.074 6 E CA -0.169 56.214 56.400 -0.028 0.000 0.917 6 E CB 0.594 30.317 29.700 0.038 0.000 0.965 6 E HN -0.127 8.234 8.360 0.002 0.000 0.433 7 I N -2.286 118.169 120.570 -0.192 0.000 2.638 7 I HA 0.211 4.255 4.170 -0.210 0.000 0.286 7 I C -1.427 174.375 176.117 -0.526 0.000 1.088 7 I CA -2.471 58.654 61.300 -0.292 0.000 1.397 7 I CB -0.508 37.339 38.000 -0.255 0.000 1.414 7 I HN -0.024 8.095 8.210 -0.151 0.000 0.566 8 P HA -0.031 4.154 4.420 -0.392 0.000 0.264 8 P C -1.907 174.888 177.300 -0.841 0.000 1.193 8 P CA 0.014 62.802 63.100 -0.521 0.000 0.763 8 P CB 0.599 32.061 31.700 -0.397 0.000 0.810 9 H N 1.671 120.418 119.070 -0.539 0.000 2.463 9 H HA 0.157 4.228 4.556 -0.808 0.000 0.332 9 H C -0.382 174.569 175.328 -0.627 0.000 1.127 9 H CA -0.813 54.822 56.048 -0.688 0.000 1.238 9 H CB 1.783 31.121 29.762 -0.707 0.000 1.478 9 H HN 0.176 8.226 8.280 -0.382 0.000 0.499 10 F N 2.260 122.132 119.950 -0.130 0.000 2.434 10 F HA 0.201 4.704 4.527 -0.039 0.000 0.358 10 F C -1.674 174.075 175.800 -0.085 0.000 1.136 10 F CA -3.738 54.219 58.000 -0.071 0.000 1.157 10 F CB -0.185 38.808 39.000 -0.012 0.000 1.167 10 F HN 0.264 8.302 8.300 -0.436 0.000 0.539 11 P HA 0.067 4.632 4.420 0.014 -0.137 0.283 11 P C -0.478 176.881 177.300 0.097 0.000 1.412 11 P CA -1.113 62.021 63.100 0.056 0.000 0.912 11 P CB -0.134 31.593 31.700 0.044 0.000 1.132 12 R N 3.052 123.621 120.500 0.114 0.000 2.496 12 R HA -0.421 4.025 4.340 0.177 0.000 0.326 12 R C -1.959 174.425 176.300 0.139 0.000 1.032 12 R CA 0.911 57.093 56.100 0.135 0.000 0.827 12 R CB -1.554 28.802 30.300 0.092 0.000 2.368 12 R HN 0.111 8.439 8.270 0.097 0.000 0.490 13 T N 3.714 118.388 114.554 0.200 0.000 2.823 13 T HA 0.279 4.688 4.350 0.098 0.000 0.279 13 T C -0.422 174.359 174.700 0.135 0.000 0.998 13 T CA -0.186 62.005 62.100 0.152 0.000 0.994 13 T CB 2.248 71.211 68.868 0.159 0.000 0.960 13 T HN 0.078 8.485 8.240 0.278 0.000 0.448 14 A N 5.162 127.986 122.820 0.005 0.000 2.303 14 A HA 0.160 4.371 4.320 -0.182 0.000 0.217 14 A C -1.739 175.792 177.584 -0.089 0.000 1.205 14 A CA 0.290 52.262 52.037 -0.109 0.000 0.875 14 A CB 0.316 19.212 19.000 -0.173 0.000 0.910 14 A HN 0.305 8.454 8.150 -0.001 0.000 0.501 15 A N -1.160 121.619 122.820 -0.069 0.000 2.256 15 A HA 0.177 4.444 4.320 -0.088 0.000 0.317 15 A C -0.977 176.490 177.584 -0.194 0.000 1.318 15 A CA -0.803 51.178 52.037 -0.094 0.000 0.894 15 A CB 0.121 19.090 19.000 -0.052 0.000 1.165 15 A HN -0.477 7.592 8.150 -0.039 0.058 0.525 16 I N 2.729 123.168 120.570 -0.217 0.000 2.412 16 I HA 0.087 3.881 4.170 -0.626 0.000 0.296 16 I C -1.287 174.779 176.117 -0.086 0.000 0.987 16 I CA -0.462 60.644 61.300 -0.324 0.000 1.180 16 I CB 1.406 39.199 38.000 -0.345 0.000 1.340 16 I HN 0.126 8.247 8.210 -0.148 0.000 0.455 17 D N 5.324 125.749 120.400 0.042 0.000 2.661 17 D HA 0.073 4.780 4.640 0.113 0.000 0.228 17 D C -1.625 174.849 176.300 0.289 0.000 1.183 17 D CA -0.959 53.134 54.000 0.156 0.000 0.844 17 D CB 3.183 44.069 40.800 0.143 0.000 1.555 17 D HN 0.138 8.528 8.370 0.033 0.000 0.453 18 A N 1.041 124.013 122.820 0.254 0.000 1.936 18 A HA -0.345 4.101 4.320 0.210 0.000 0.254 18 A C -2.081 175.696 177.584 0.322 0.000 1.352 18 A CA 0.887 53.094 52.037 0.283 0.000 0.724 18 A CB -0.575 18.653 19.000 0.380 0.000 1.196 18 A HN 0.333 8.598 8.150 0.191 0.000 0.283 19 Y N 3.365 123.717 120.300 0.087 0.000 2.341 19 Y HA 0.927 5.634 4.550 -0.061 -0.194 0.337 19 Y C 0.358 176.223 175.900 -0.058 0.000 1.014 19 Y CA -1.238 56.844 58.100 -0.030 0.000 1.111 19 Y CB 1.947 40.368 38.460 -0.066 0.000 1.194 19 Y HN -0.137 8.306 8.280 0.272 0.000 0.462 20 G N 8.206 116.595 108.800 -0.685 0.000 1.800 20 G HA2 -0.092 3.369 3.960 -0.833 0.000 0.054 20 G HA3 -0.092 3.663 3.960 -0.343 0.000 0.054 20 G C -1.798 172.894 174.900 -0.347 0.000 0.844 20 G CA 0.255 45.010 45.100 -0.575 0.000 1.105 20 G HN 0.590 8.486 8.290 -0.657 0.000 0.327 21 K N 5.105 125.390 120.400 -0.192 0.000 2.349 21 K HA -0.158 4.086 4.320 -0.127 0.000 0.289 21 K C 0.697 177.241 176.600 -0.093 0.000 1.064 21 K CA 0.893 57.103 56.287 -0.128 0.000 0.947 21 K CB -0.616 31.822 32.500 -0.102 0.000 1.007 21 K HN 0.090 8.243 8.250 -0.162 0.000 0.478 22 G N 4.870 113.632 108.800 -0.063 0.000 2.176 22 G HA2 -0.314 3.649 3.960 0.006 0.000 0.232 22 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.232 22 G C -0.658 174.279 174.900 0.060 0.000 0.986 22 G CA -0.648 44.451 45.100 -0.000 0.000 0.643 22 G HN 0.510 8.758 8.290 -0.070 0.000 0.522 23 G N 0.635 109.416 108.800 -0.031 0.000 2.833 23 G HA2 -0.349 3.475 3.960 -0.226 0.000 0.260 23 G HA3 -0.349 3.715 3.960 0.175 0.000 0.260 23 G C -1.837 173.037 174.900 -0.044 0.000 1.412 23 G CA 0.011 45.085 45.100 -0.044 0.000 0.986 23 G HN -0.366 7.680 8.290 -0.125 0.169 0.556 24 F N 2.013 122.231 119.950 0.447 0.000 2.311 24 F HA 0.521 5.537 4.527 0.613 -0.120 0.371 24 F C -0.615 175.534 175.800 0.583 0.000 1.083 24 F CA -1.288 57.078 58.000 0.610 0.000 1.113 24 F CB 0.319 39.773 39.000 0.756 0.000 1.349 24 F HN 0.273 8.883 8.300 0.715 0.119 0.470 25 Y N 8.153 128.721 120.300 0.447 0.000 2.650 25 Y HA 0.071 4.702 4.550 0.135 0.000 0.343 25 Y C -2.162 173.950 175.900 0.354 0.000 1.078 25 Y CA -1.141 57.113 58.100 0.257 0.000 1.356 25 Y CB -0.100 38.435 38.460 0.125 0.000 1.204 25 Y HN 0.419 9.047 8.280 0.580 0.000 0.508 26 F N 1.717 121.609 119.950 -0.097 0.000 2.581 26 F HA 0.248 4.614 4.527 -0.270 0.000 0.311 26 F C -1.883 173.777 175.800 -0.232 0.000 1.113 26 F CA -1.702 56.198 58.000 -0.166 0.000 0.935 26 F CB 2.791 41.789 39.000 -0.002 0.000 1.232 26 F HN -0.689 7.498 8.300 -0.188 0.000 0.445 27 A N 1.521 124.189 122.820 -0.253 0.000 2.026 27 A HA -0.333 3.897 4.320 -0.150 0.000 0.259 27 A C 0.872 178.343 177.584 -0.187 0.000 1.374 27 A CA -0.076 51.807 52.037 -0.256 0.000 0.717 27 A CB -1.042 17.623 19.000 -0.559 0.000 1.187 27 A HN 0.734 8.781 8.150 -0.171 0.000 0.296 28 G N 1.661 110.346 108.800 -0.190 0.000 4.365 28 G HA2 -0.321 3.612 3.960 -0.045 0.000 0.214 28 G HA3 -0.321 3.632 3.960 -0.012 0.000 0.214 28 G C -0.741 174.065 174.900 -0.157 0.000 1.450 28 G CA 0.416 45.456 45.100 -0.099 0.000 0.937 28 G HN 0.211 8.366 8.290 -0.225 0.000 0.625 29 M N 2.585 122.024 119.600 -0.268 0.000 2.593 29 M HA 0.301 4.808 4.480 0.044 0.000 0.290 29 M C -2.002 174.051 176.300 -0.412 0.000 1.244 29 M CA -2.173 53.003 55.300 -0.206 0.000 0.857 29 M CB 3.381 35.873 32.600 -0.179 0.000 1.738 29 M HN -0.439 7.602 8.290 -0.319 0.058 0.461 30 S N 2.259 117.951 115.700 -0.014 0.000 2.549 30 S HA -0.149 4.468 4.470 0.244 0.000 0.286 30 S C -0.662 173.803 174.600 -0.224 0.000 1.314 30 S CA 1.130 59.370 58.200 0.067 0.000 1.062 30 S CB 0.361 63.663 63.200 0.169 0.000 0.865 30 S HN 0.166 8.557 8.310 0.135 0.000 0.498 31 H N 5.590 124.761 119.070 0.168 0.000 2.685 31 H HA 0.314 4.937 4.556 0.113 0.000 0.307 31 H C -1.514 174.037 175.328 0.371 0.000 1.017 31 H CA -1.010 55.147 56.048 0.180 0.000 1.237 31 H CB 0.882 30.683 29.762 0.066 0.000 1.409 31 H HN 0.566 8.882 8.280 0.270 0.126 0.488 32 Q N 2.802 122.818 119.800 0.361 0.000 2.486 32 Q HA 0.159 4.782 4.340 0.472 0.000 0.274 32 Q C -0.723 175.458 176.000 0.301 0.000 1.076 32 Q CA -1.661 54.347 55.803 0.342 0.000 0.872 32 Q CB 2.474 31.329 28.738 0.194 0.000 1.383 32 Q HN 0.085 8.513 8.270 0.264 0.000 0.478 33 G N 0.730 109.690 108.800 0.267 0.000 2.833 33 G HA2 -0.321 3.727 3.960 0.147 0.000 0.260 33 G HA3 -0.321 3.741 3.960 0.171 0.000 0.260 33 G C -1.775 173.288 174.900 0.272 0.000 1.412 33 G CA 0.007 45.231 45.100 0.206 0.000 0.986 33 G HN 0.404 8.847 8.290 0.255 0.000 0.556 34 S N 2.769 118.622 115.700 0.255 0.000 2.575 34 S HA 0.764 5.640 4.470 0.364 -0.188 0.278 34 S C -1.290 173.463 174.600 0.255 0.000 1.139 34 S CA -0.850 57.542 58.200 0.320 0.000 0.954 34 S CB 2.995 66.420 63.200 0.375 0.000 1.054 34 S HN -0.076 8.362 8.310 0.213 0.000 0.483 35 L N 3.275 124.554 121.223 0.094 0.000 2.329 35 L HA 0.485 4.882 4.340 -0.076 -0.103 0.279 35 L C -1.567 175.187 176.870 -0.193 0.000 1.014 35 L CA -1.125 53.617 54.840 -0.163 0.000 0.814 35 L CB 3.047 44.784 42.059 -0.537 0.000 1.257 35 L HN 0.953 9.243 8.230 0.101 0.000 0.424 36 L N 1.427 122.517 121.223 -0.222 0.000 2.297 36 L HA 0.390 4.766 4.340 -0.177 -0.142 0.277 36 L C -0.820 175.910 176.870 -0.233 0.000 1.040 36 L CA -1.236 53.487 54.840 -0.196 0.000 0.867 36 L CB 0.169 42.136 42.059 -0.154 0.000 1.244 36 L HN 1.020 9.044 8.230 -0.169 0.104 0.433 37 F N 3.968 123.804 119.950 -0.190 0.000 2.494 37 F HA 0.000 4.467 4.527 -0.099 0.000 0.351 37 F C -1.375 174.393 175.800 -0.053 0.000 1.205 37 F CA 0.847 58.746 58.000 -0.168 0.000 1.125 37 F CB -1.751 36.989 39.000 -0.433 0.000 1.268 37 F HN 0.932 9.189 8.300 0.093 0.099 0.593 38 L N 3.305 124.608 121.223 0.134 0.000 2.334 38 L HA 0.435 4.842 4.340 0.111 0.000 0.270 38 L C -1.016 175.946 176.870 0.154 0.000 1.018 38 L CA -3.021 51.901 54.840 0.137 0.000 0.811 38 L CB 0.571 42.722 42.059 0.154 0.000 1.271 38 L HN -0.325 7.959 8.230 0.091 0.000 0.443 39 P HA -0.153 4.331 4.420 0.106 0.000 0.219 39 P C -0.257 177.106 177.300 0.106 0.000 1.146 39 P CA 2.219 65.381 63.100 0.103 0.000 0.808 39 P CB 0.441 32.183 31.700 0.070 0.000 0.779 40 D N -2.794 117.686 120.400 0.133 0.000 2.085 40 D HA -0.199 4.515 4.640 0.124 0.000 0.199 40 D C -1.248 175.145 176.300 0.156 0.000 0.981 40 D CA 1.692 55.792 54.000 0.166 0.000 0.834 40 D CB 0.546 41.486 40.800 0.234 0.000 0.992 40 D HN -0.057 8.370 8.370 0.137 0.025 0.457 41 A N -6.169 116.742 122.820 0.152 0.000 2.540 41 A HA 0.172 4.669 4.320 -0.034 -0.197 0.291 41 A C -2.026 175.439 177.584 -0.198 0.000 1.083 41 A CA -0.743 51.227 52.037 -0.111 0.000 0.650 41 A CB 2.828 21.553 19.000 -0.458 0.000 1.292 41 A HN -0.817 7.483 8.150 0.251 0.000 0.435 42 V N 0.224 119.953 119.914 -0.307 0.000 2.339 42 V HA 0.127 4.248 4.120 -0.299 -0.180 0.261 42 V C -0.802 175.021 176.094 -0.452 0.000 1.058 42 V CA -0.447 61.645 62.300 -0.347 0.000 0.897 42 V CB -1.372 30.266 31.823 -0.308 0.000 1.052 42 V HN 0.222 8.168 8.190 -0.240 0.101 0.480 43 W N 7.218 128.405 121.300 -0.189 0.000 2.485 43 W HA 0.156 4.758 4.660 -0.097 0.000 0.364 43 W C -0.768 175.685 176.519 -0.110 0.000 1.171 43 W CA -1.423 55.843 57.345 -0.132 0.000 1.304 43 W CB 2.293 31.676 29.460 -0.128 0.000 1.335 43 W HN 0.410 8.593 8.180 0.005 0.000 0.643 44 G N -0.746 108.215 108.800 0.268 0.000 2.377 44 G HA2 0.272 4.315 3.960 0.138 0.000 0.299 44 G HA3 0.272 4.353 3.960 0.202 0.000 0.299 44 G C -2.749 172.320 174.900 0.283 0.000 1.150 44 G CA -0.661 44.563 45.100 0.207 0.000 0.847 44 G HN 0.158 8.683 8.290 0.391 0.000 0.501 45 W N 4.371 125.697 121.300 0.044 0.000 2.516 45 W HA 0.130 4.809 4.660 0.031 0.000 0.343 45 W C -1.297 175.247 176.519 0.041 0.000 1.094 45 W CA -1.687 55.679 57.345 0.035 0.000 1.250 45 W CB 2.312 31.785 29.460 0.022 0.000 1.308 45 W HN 0.373 8.658 8.180 0.338 0.097 0.588 46 D N 2.457 122.843 120.400 -0.024 0.000 2.427 46 D HA 0.029 4.645 4.640 -0.040 0.000 0.224 46 D C -0.129 175.955 176.300 -0.361 0.000 1.157 46 D CA -0.214 53.707 54.000 -0.130 0.000 0.828 46 D CB 0.267 41.047 40.800 -0.033 0.000 0.974 46 D HN 0.145 8.552 8.370 0.062 0.000 0.498 47 V N -0.104 119.405 119.914 -0.675 0.000 2.394 47 V HA 0.111 3.928 4.120 -0.506 0.000 0.282 47 V C -0.550 175.337 176.094 -0.344 0.000 1.031 47 V CA -0.273 61.619 62.300 -0.680 0.000 0.881 47 V CB 1.572 32.616 31.823 -1.298 0.000 0.982 47 V HN -0.811 6.825 8.190 -0.769 0.092 0.451 48 T N 9.049 123.468 114.554 -0.226 0.000 2.983 48 T HA 0.076 4.388 4.350 -0.064 0.000 0.250 48 T C 0.156 174.809 174.700 -0.079 0.000 1.037 48 T CA 2.288 64.324 62.100 -0.105 0.000 1.142 48 T CB 0.743 69.567 68.868 -0.074 0.000 0.876 48 T HN 0.340 8.571 8.240 -0.242 -0.136 0.455 49 K N -1.003 119.323 120.400 -0.123 0.000 2.480 49 K HA 0.421 4.711 4.320 -0.050 0.000 0.258 49 K C -2.587 173.895 176.600 -0.197 0.000 0.990 49 K CA -2.800 53.431 56.287 -0.095 0.000 0.857 49 K CB 1.544 34.025 32.500 -0.031 0.000 1.384 49 K HN -0.342 8.086 8.250 -0.172 -0.281 0.446 50 P HA -0.157 3.901 4.420 -0.603 0.000 0.271 50 P C -0.210 176.780 177.300 -0.516 0.000 1.238 50 P CA 0.587 63.403 63.100 -0.474 0.000 0.794 50 P CB 0.195 31.661 31.700 -0.389 0.000 0.959 51 E N -4.979 114.687 120.200 -0.891 0.000 4.250 51 E HA -0.406 3.688 4.350 -0.426 0.000 0.325 51 E C -0.518 175.930 176.600 -0.253 0.000 0.640 51 E CA 2.112 58.245 56.400 -0.446 0.000 1.343 51 E CB -1.722 27.890 29.700 -0.147 0.000 1.759 51 E HN 0.438 7.794 8.360 -1.674 0.000 0.401 52 Q N -2.607 117.022 119.800 -0.286 0.000 2.472 52 Q HA -0.176 4.087 4.340 -0.127 0.000 0.208 52 Q C -0.147 175.738 176.000 -0.193 0.000 0.958 52 Q CA 1.556 57.236 55.803 -0.204 0.000 0.932 52 Q CB 0.435 29.035 28.738 -0.232 0.000 1.007 52 Q HN -0.684 7.239 8.270 -0.343 0.142 0.508 53 I N -0.744 119.679 120.570 -0.244 0.000 2.349 53 I HA -0.176 3.981 4.170 -0.023 0.000 0.302 53 I C -1.260 174.942 176.117 0.141 0.000 1.180 53 I CA 0.008 61.280 61.300 -0.047 0.000 1.405 53 I CB -1.843 36.137 38.000 -0.033 0.000 1.474 53 I HN -0.495 7.389 8.210 -0.412 0.078 0.632 54 D N 6.468 126.963 120.400 0.158 0.000 2.384 54 D HA 0.196 4.966 4.640 0.217 0.000 0.250 54 D C 0.208 176.650 176.300 0.236 0.000 1.029 54 D CA -2.247 51.876 54.000 0.205 0.000 0.990 54 D CB 3.116 44.037 40.800 0.201 0.000 1.175 54 D HN -0.564 7.855 8.370 0.118 0.021 0.532 55 R N -0.690 119.909 120.500 0.165 0.000 2.127 55 R HA -0.296 4.241 4.340 0.328 0.000 0.238 55 R C 1.284 177.630 176.300 0.076 0.000 1.134 55 R CA 2.745 58.918 56.100 0.122 0.000 0.975 55 R CB 0.208 30.436 30.300 -0.121 0.000 0.865 55 R HN 0.478 8.828 8.270 0.133 0.000 0.447 56 Y N -3.739 116.667 120.300 0.176 0.000 2.395 56 Y HA -0.149 4.484 4.550 0.138 0.000 0.293 56 Y C 2.428 178.434 175.900 0.176 0.000 1.123 56 Y CA 2.132 60.318 58.100 0.142 0.000 1.227 56 Y CB -0.161 38.346 38.460 0.078 0.000 1.012 56 Y HN -0.474 8.200 8.280 0.159 -0.298 0.552 57 S N 0.992 116.886 115.700 0.324 0.000 2.453 57 S HA -0.204 4.408 4.470 0.237 0.000 0.231 57 S C 0.711 175.603 174.600 0.488 0.000 1.005 57 S CA 2.862 61.239 58.200 0.295 0.000 0.949 57 S CB -0.291 62.998 63.200 0.149 0.000 0.774 57 S HN -0.749 7.612 8.310 0.307 0.134 0.510 58 L N -0.224 121.247 121.223 0.414 0.000 2.645 58 L HA 0.043 4.547 4.340 0.272 0.000 0.234 58 L C -0.006 177.029 176.870 0.275 0.000 1.165 58 L CA -0.555 54.452 54.840 0.278 0.000 0.944 58 L CB -1.740 40.370 42.059 0.085 0.000 1.149 58 L HN -0.344 7.956 8.230 0.373 0.154 0.446 59 Q N 1.502 121.493 119.800 0.318 0.000 1.998 59 Q HA -0.525 3.999 4.340 0.307 0.000 0.209 59 Q C 1.658 177.755 176.000 0.161 0.000 1.002 59 Q CA 4.332 60.290 55.803 0.258 0.000 0.858 59 Q CB -0.199 28.662 28.738 0.205 0.000 0.932 59 Q HN -0.462 7.894 8.270 0.340 0.118 0.416 60 R N -1.832 118.723 120.500 0.092 0.000 2.237 60 R HA -0.211 4.119 4.340 -0.017 0.000 0.219 60 R C 2.597 178.841 176.300 -0.092 0.000 1.080 60 R CA 2.721 58.811 56.100 -0.017 0.000 0.995 60 R CB -0.301 29.973 30.300 -0.044 0.000 0.875 60 R HN 0.378 8.739 8.270 0.152 0.000 0.462 61 V N -0.469 119.360 119.914 -0.142 0.000 2.283 61 V HA -0.381 3.574 4.120 -0.275 0.000 0.243 61 V C 2.188 178.153 176.094 -0.214 0.000 1.039 61 V CA 3.419 65.552 62.300 -0.278 0.000 1.016 61 V CB 0.002 31.550 31.823 -0.458 0.000 0.650 61 V HN -0.845 7.134 8.190 -0.077 0.164 0.449 62 F N -0.951 118.970 119.950 -0.047 0.000 2.216 62 F HA -0.310 4.196 4.527 -0.035 0.000 0.300 62 F C 2.767 178.544 175.800 -0.037 0.000 1.085 62 F CA 3.405 61.384 58.000 -0.035 0.000 1.326 62 F CB -0.682 38.303 39.000 -0.024 0.000 1.027 62 F HN 0.324 8.592 8.300 -0.053 0.000 0.497 63 D N -0.605 119.875 120.400 0.133 0.000 2.149 63 D HA -0.224 4.454 4.640 0.064 0.000 0.198 63 D C 1.053 177.358 176.300 0.008 0.000 0.990 63 D CA 2.978 57.009 54.000 0.052 0.000 0.839 63 D CB 0.138 40.945 40.800 0.012 0.000 0.948 63 D HN 0.043 8.476 8.370 0.136 0.018 0.460 64 N N -2.442 116.245 118.700 -0.021 0.000 2.204 64 N HA 0.158 4.883 4.740 -0.024 0.000 0.219 64 N C -0.407 175.086 175.510 -0.027 0.000 1.151 64 N CA -0.111 52.918 53.050 -0.035 0.000 0.867 64 N CB 1.049 39.498 38.487 -0.062 0.000 1.043 64 N HN -0.670 7.570 8.380 -0.034 0.120 0.516 65 A N 0.944 123.757 122.820 -0.012 0.000 2.216 65 A HA -0.197 4.091 4.320 -0.053 0.000 0.214 65 A C 1.122 178.709 177.584 0.005 0.000 1.160 65 A CA 2.460 54.488 52.037 -0.015 0.000 0.725 65 A CB -0.416 18.597 19.000 0.022 0.000 0.784 65 A HN -0.516 7.444 8.150 0.017 0.200 0.472 66 N N -1.399 117.308 118.700 0.011 0.000 2.331 66 N HA -0.186 4.563 4.740 0.016 0.000 0.180 66 N C 0.373 175.887 175.510 0.005 0.000 1.019 66 N CA 1.989 55.046 53.050 0.011 0.000 0.881 66 N CB -0.297 38.197 38.487 0.011 0.000 0.972 66 N HN 0.028 8.341 8.380 0.011 0.073 0.435 67 A N -1.695 121.126 122.820 0.002 0.000 2.348 67 A HA 0.167 4.491 4.320 0.007 0.000 0.224 67 A C -1.648 175.937 177.584 0.003 0.000 1.227 67 A CA -0.417 51.623 52.037 0.005 0.000 0.885 67 A CB 1.346 20.352 19.000 0.011 0.000 0.933 67 A HN -0.398 7.618 8.150 -0.003 0.133 0.506 68 I N -1.994 118.571 120.570 -0.008 0.000 2.330 68 I HA 0.042 4.331 4.170 -0.005 -0.123 0.289 68 I C -1.192 174.917 176.117 -0.012 0.000 1.001 68 I CA -0.320 60.971 61.300 -0.016 0.000 1.193 68 I CB 0.385 38.358 38.000 -0.046 0.000 1.345 68 I HN -0.894 7.104 8.210 -0.009 0.206 0.461 69 D N 7.155 127.551 120.400 -0.006 0.000 2.369 69 D HA 0.213 4.850 4.640 -0.005 0.000 0.231 69 D C -0.471 175.824 176.300 -0.009 0.000 0.967 69 D CA 1.007 55.004 54.000 -0.006 0.000 0.905 69 D CB 2.886 43.684 40.800 -0.003 0.000 1.044 69 D HN 0.931 9.189 8.370 -0.001 0.111 0.487 70 T N 1.489 116.039 114.554 -0.006 0.000 2.807 70 T HA 0.403 4.891 4.350 -0.010 -0.144 0.279 70 T C -2.179 172.514 174.700 -0.011 0.000 0.993 70 T CA -0.280 61.816 62.100 -0.005 0.000 0.970 70 T CB 2.247 71.117 68.868 0.004 0.000 0.950 70 T HN -0.567 7.673 8.240 0.000 0.000 0.441 71 L N 8.054 129.262 121.223 -0.025 0.000 2.316 71 L HA 0.745 5.254 4.340 -0.047 -0.197 0.280 71 L C -2.512 174.340 176.870 -0.029 0.000 1.006 71 L CA -1.416 53.397 54.840 -0.046 0.000 0.836 71 L CB 3.065 45.074 42.059 -0.084 0.000 1.221 71 L HN 1.157 9.258 8.230 -0.023 0.116 0.418 72 I N 7.491 128.044 120.570 -0.027 0.000 2.312 72 I HA 0.192 4.498 4.170 -0.002 -0.138 0.291 72 I C -1.376 174.734 176.117 -0.013 0.000 1.031 72 I CA -0.445 60.844 61.300 -0.017 0.000 1.293 72 I CB 0.809 38.795 38.000 -0.025 0.000 1.403 72 I HN 0.985 9.176 8.210 -0.033 0.000 0.484 73 V N 9.223 129.156 119.914 0.033 0.000 2.333 73 V HA 0.366 4.703 4.120 0.081 -0.168 0.274 73 V C -0.819 175.348 176.094 0.120 0.000 1.028 73 V CA -1.055 61.302 62.300 0.095 0.000 0.851 73 V CB 0.209 32.130 31.823 0.163 0.000 1.000 73 V HN 0.914 9.124 8.190 0.034 0.000 0.456 74 G N 7.057 115.933 108.800 0.127 0.000 2.404 74 G HA2 0.434 4.749 3.960 0.111 0.000 0.316 74 G HA3 0.434 4.464 3.960 0.117 0.000 0.316 74 G C -0.154 174.870 174.900 0.207 0.000 1.074 74 G CA -0.725 44.458 45.100 0.138 0.000 0.989 74 G HN 0.919 9.171 8.290 0.120 0.110 0.430 75 T N 2.907 117.587 114.554 0.211 0.000 3.194 75 T HA -0.020 4.476 4.350 0.244 0.000 0.251 75 T C 0.900 175.722 174.700 0.204 0.000 1.132 75 T CA -0.370 61.872 62.100 0.237 0.000 1.028 75 T CB 0.197 69.242 68.868 0.295 0.000 0.976 75 T HN -0.239 8.111 8.240 0.183 0.000 0.535 76 G N 1.482 110.410 108.800 0.213 0.000 2.650 76 G HA2 -0.419 3.803 3.960 0.321 0.000 0.264 76 G HA3 -0.419 3.673 3.960 0.220 0.000 0.264 76 G C -0.774 174.247 174.900 0.201 0.000 1.263 76 G CA 0.507 45.751 45.100 0.241 0.000 0.960 76 G HN -0.583 7.742 8.290 0.203 0.086 0.548 77 A N 3.175 126.087 122.820 0.153 0.000 2.095 77 A HA 0.304 4.699 4.320 0.126 0.000 0.212 77 A C -0.584 177.058 177.584 0.097 0.000 1.162 77 A CA 0.467 52.572 52.037 0.113 0.000 0.753 77 A CB 0.697 19.742 19.000 0.075 0.000 0.840 77 A HN 0.381 8.615 8.150 0.141 0.000 0.468 78 D N -2.680 117.785 120.400 0.108 0.000 2.490 78 D HA 0.175 4.866 4.640 0.085 0.000 0.232 78 D C -1.853 174.532 176.300 0.142 0.000 1.053 78 D CA -1.071 52.991 54.000 0.104 0.000 0.914 78 D CB 3.581 44.433 40.800 0.086 0.000 1.431 78 D HN -0.539 7.905 8.370 0.123 0.000 0.483 79 V N 3.271 123.261 119.914 0.128 0.000 2.339 79 V HA 0.064 4.279 4.120 0.158 0.000 0.261 79 V C -0.961 175.246 176.094 0.189 0.000 1.058 79 V CA 0.016 62.399 62.300 0.138 0.000 0.897 79 V CB 0.176 32.045 31.823 0.078 0.000 1.052 79 V HN 0.336 8.586 8.190 0.100 0.000 0.480 80 W N 9.640 130.972 121.300 0.052 0.000 2.308 80 W HA 0.087 4.775 4.660 0.046 0.000 0.311 80 W C -1.880 174.671 176.519 0.053 0.000 1.088 80 W CA -0.654 56.723 57.345 0.054 0.000 1.309 80 W CB 0.710 30.210 29.460 0.066 0.000 1.229 80 W HN -0.122 8.284 8.180 0.376 0.000 0.427 81 I N 7.972 128.226 120.570 -0.527 0.000 2.371 81 I HA -0.042 3.907 4.170 -0.368 0.000 0.290 81 I C -0.994 174.506 176.117 -1.028 0.000 1.028 81 I CA -2.148 58.820 61.300 -0.554 0.000 1.345 81 I CB 1.305 39.129 38.000 -0.293 0.000 1.407 81 I HN -0.012 7.954 8.210 -0.406 0.000 0.501 82 A N 10.312 132.621 122.820 -0.852 0.000 2.520 82 A HA 0.099 3.614 4.320 -1.341 0.000 0.245 82 A C -1.605 175.739 177.584 -0.400 0.000 1.072 82 A CA -1.534 50.047 52.037 -0.760 0.000 0.761 82 A CB -0.922 17.901 19.000 -0.296 0.000 1.004 82 A HN 0.208 8.039 8.150 -0.532 0.000 0.499 83 P HA -0.005 4.337 4.420 -0.130 0.000 0.266 83 P C 0.338 177.598 177.300 -0.067 0.000 1.193 83 P CA -0.515 62.516 63.100 -0.115 0.000 0.770 83 P CB 0.911 32.605 31.700 -0.009 0.000 0.836 84 R N 3.655 124.126 120.500 -0.048 0.000 2.096 84 R HA -0.455 3.861 4.340 -0.039 0.000 0.240 84 R C 2.046 178.342 176.300 -0.007 0.000 1.139 84 R CA 3.808 59.890 56.100 -0.029 0.000 0.952 84 R CB -0.389 29.898 30.300 -0.020 0.000 0.854 84 R HN 0.573 8.814 8.270 -0.048 0.000 0.436 85 Q N -1.833 117.971 119.800 0.007 0.000 2.050 85 Q HA -0.253 4.096 4.340 0.016 0.000 0.202 85 Q C 2.610 178.632 176.000 0.037 0.000 0.980 85 Q CA 3.743 59.559 55.803 0.021 0.000 0.840 85 Q CB -0.972 27.782 28.738 0.026 0.000 0.898 85 Q HN 0.362 8.636 8.270 0.006 0.000 0.424 86 L N -0.593 120.660 121.223 0.049 0.000 2.046 86 L HA -0.272 4.133 4.340 0.108 0.000 0.208 86 L C 1.684 178.595 176.870 0.067 0.000 1.077 86 L CA 2.829 57.720 54.840 0.085 0.000 0.747 86 L CB -0.575 41.553 42.059 0.114 0.000 0.896 86 L HN -0.348 7.906 8.230 0.041 0.000 0.432 87 R N -1.358 119.155 120.500 0.022 0.000 2.081 87 R HA -0.469 3.878 4.340 0.011 0.000 0.235 87 R C 2.237 178.548 176.300 0.019 0.000 1.131 87 R CA 3.946 60.050 56.100 0.006 0.000 0.960 87 R CB -0.112 30.171 30.300 -0.028 0.000 0.856 87 R HN 0.349 8.620 8.270 0.003 0.000 0.436 88 E N -0.949 119.262 120.200 0.019 0.000 2.107 88 E HA -0.198 4.160 4.350 0.014 0.000 0.191 88 E C 2.042 178.664 176.600 0.036 0.000 0.982 88 E CA 2.617 59.029 56.400 0.020 0.000 0.809 88 E CB 0.042 29.749 29.700 0.012 0.000 0.756 88 E HN 0.008 8.180 8.360 0.016 0.198 0.459 89 A N -0.141 122.712 122.820 0.055 0.000 1.902 89 A HA -0.215 4.135 4.320 0.050 0.000 0.217 89 A C 2.429 180.087 177.584 0.124 0.000 1.181 89 A CA 2.998 55.082 52.037 0.078 0.000 0.623 89 A CB -0.639 18.417 19.000 0.093 0.000 0.818 89 A HN 0.229 8.306 8.150 0.053 0.105 0.443 90 L N -2.851 118.449 121.223 0.129 0.000 2.083 90 L HA -0.413 4.042 4.340 0.191 0.000 0.209 90 L C 1.937 178.846 176.870 0.065 0.000 1.083 90 L CA 2.458 57.364 54.840 0.110 0.000 0.752 90 L CB -0.524 41.556 42.059 0.035 0.000 0.899 90 L HN -0.346 7.949 8.230 0.109 0.000 0.433 91 R N -0.405 120.122 120.500 0.044 0.000 2.120 91 R HA -0.255 4.097 4.340 0.020 0.000 0.234 91 R C 2.940 179.259 176.300 0.033 0.000 1.123 91 R CA 3.428 59.544 56.100 0.028 0.000 0.975 91 R CB -0.407 29.903 30.300 0.017 0.000 0.866 91 R HN -0.425 7.786 8.270 0.043 0.085 0.446 92 G N -1.820 107.006 108.800 0.043 0.000 2.534 92 G HA2 -0.154 3.821 3.960 0.025 0.000 0.217 92 G HA3 -0.154 3.826 3.960 0.034 0.000 0.217 92 G C 0.282 175.210 174.900 0.046 0.000 1.128 92 G CA 1.222 46.343 45.100 0.036 0.000 0.784 92 G HN -0.396 7.789 8.290 0.052 0.136 0.542 93 V N -0.670 119.288 119.914 0.073 0.000 3.649 93 V HA 0.153 4.315 4.120 0.071 0.000 0.275 93 V C -0.437 175.688 176.094 0.050 0.000 1.281 93 V CA -0.741 61.609 62.300 0.084 0.000 1.143 93 V CB -0.518 31.404 31.823 0.166 0.000 0.892 93 V HN -0.731 7.328 8.190 0.084 0.182 0.441 94 N N -5.083 113.637 118.700 0.034 0.000 2.850 94 N HA -0.384 4.432 4.740 0.015 -0.066 0.249 94 N C -1.291 174.226 175.510 0.011 0.000 1.060 94 N CA 1.424 54.486 53.050 0.019 0.000 0.825 94 N CB -0.726 37.770 38.487 0.016 0.000 1.132 94 N HN -0.229 7.959 8.380 0.036 0.214 0.564 95 V N -0.472 119.449 119.914 0.011 0.000 2.385 95 V HA -0.034 4.207 4.120 -0.011 -0.128 0.269 95 V C 0.057 176.145 176.094 -0.010 0.000 1.043 95 V CA 0.429 62.724 62.300 -0.009 0.000 0.906 95 V CB 0.299 32.103 31.823 -0.032 0.000 0.995 95 V HN -0.555 7.602 8.190 0.024 0.048 0.467 96 V N 9.513 129.420 119.914 -0.011 0.000 2.390 96 V HA -0.191 3.925 4.120 -0.007 0.000 0.260 96 V C -1.485 174.600 176.094 -0.015 0.000 1.043 96 V CA 0.139 62.433 62.300 -0.010 0.000 1.047 96 V CB -0.332 31.486 31.823 -0.008 0.000 1.066 96 V HN 0.952 9.035 8.190 -0.011 0.100 0.481 97 L N 9.330 130.545 121.223 -0.014 0.000 2.292 97 L HA 0.392 4.882 4.340 -0.020 -0.163 0.284 97 L C -1.787 175.078 176.870 -0.009 0.000 1.065 97 L CA -0.546 54.285 54.840 -0.015 0.000 0.806 97 L CB 1.643 43.694 42.059 -0.013 0.000 1.175 97 L HN -0.046 8.178 8.230 -0.010 0.000 0.431 98 D N 6.568 126.966 120.400 -0.003 0.000 2.896 98 D HA 0.345 4.982 4.640 -0.005 0.000 0.241 98 D C -1.824 174.486 176.300 0.016 0.000 1.188 98 D CA -0.512 53.488 54.000 0.001 0.000 0.879 98 D CB 3.780 44.581 40.800 0.001 0.000 1.553 98 D HN 0.441 8.809 8.370 -0.003 0.000 0.515 99 T N 6.038 120.601 114.554 0.016 0.000 2.758 99 T HA 0.402 4.953 4.350 0.071 -0.158 0.285 99 T C -1.234 173.492 174.700 0.042 0.000 0.981 99 T CA 0.083 62.209 62.100 0.044 0.000 0.965 99 T CB 0.537 69.422 68.868 0.028 0.000 0.927 99 T HN 0.275 8.515 8.240 0.001 0.000 0.448 100 M N 6.720 126.356 119.600 0.059 0.000 2.683 100 M HA 0.364 4.870 4.480 0.043 0.000 0.274 100 M C -2.075 174.264 176.300 0.066 0.000 1.272 100 M CA -0.836 54.492 55.300 0.048 0.000 0.833 100 M CB 4.144 36.760 32.600 0.025 0.000 1.708 100 M HN 0.842 9.179 8.290 0.078 0.000 0.463 101 Q N 0.020 119.853 119.800 0.057 0.000 2.340 101 Q HA 0.014 4.411 4.340 0.095 0.000 0.249 101 Q C 1.239 177.257 176.000 0.029 0.000 0.957 101 Q CA 0.667 56.511 55.803 0.067 0.000 0.882 101 Q CB 1.302 30.081 28.738 0.069 0.000 1.235 101 Q HN 0.371 8.669 8.270 0.046 0.000 0.439 102 T N 4.938 119.502 114.554 0.015 0.000 2.699 102 T HA -0.408 3.901 4.350 -0.069 0.000 0.268 102 T C 1.605 176.203 174.700 -0.171 0.000 1.036 102 T CA 5.423 67.451 62.100 -0.120 0.000 1.147 102 T CB -0.386 68.267 68.868 -0.359 0.000 0.862 102 T HN 0.156 8.440 8.240 0.073 0.000 0.446 103 G N 0.596 109.340 108.800 -0.093 0.000 2.552 103 G HA2 -0.205 3.708 3.960 -0.078 0.000 0.216 103 G HA3 -0.205 3.766 3.960 0.018 0.000 0.216 103 G C -1.438 173.441 174.900 -0.036 0.000 1.240 103 G CA 2.202 47.275 45.100 -0.045 0.000 0.796 103 G HN 0.584 8.851 8.290 -0.019 0.012 0.568 104 P HA -0.177 4.238 4.420 -0.009 0.000 0.219 104 P C 1.041 178.329 177.300 -0.020 0.000 1.146 104 P CA 1.865 64.959 63.100 -0.010 0.000 0.808 104 P CB -0.521 31.181 31.700 0.003 0.000 0.779 105 A N -1.529 121.272 122.820 -0.032 0.000 1.898 105 A HA -0.215 4.093 4.320 -0.019 0.000 0.216 105 A C 2.039 179.588 177.584 -0.058 0.000 1.181 105 A CA 2.965 54.977 52.037 -0.041 0.000 0.620 105 A CB -0.620 18.348 19.000 -0.053 0.000 0.819 105 A HN -0.119 7.911 8.150 -0.032 0.101 0.442 106 I N -1.520 118.993 120.570 -0.096 0.000 2.163 106 I HA -0.642 3.435 4.170 -0.156 0.000 0.243 106 I C 2.200 178.296 176.117 -0.033 0.000 1.085 106 I CA 4.226 65.465 61.300 -0.102 0.000 1.347 106 I CB -0.410 37.517 38.000 -0.121 0.000 1.044 106 I HN 0.207 8.265 8.210 -0.105 0.088 0.408 107 R N -1.360 119.120 120.500 -0.034 0.000 2.070 107 R HA -0.443 3.874 4.340 -0.039 0.000 0.233 107 R C 2.613 178.894 176.300 -0.031 0.000 1.137 107 R CA 4.158 60.239 56.100 -0.031 0.000 0.945 107 R CB -0.182 30.104 30.300 -0.024 0.000 0.845 107 R HN -0.604 7.643 8.270 -0.038 0.000 0.430 108 T N 1.955 116.500 114.554 -0.015 0.000 2.788 108 T HA -0.341 3.993 4.350 -0.027 0.000 0.268 108 T C 1.720 176.416 174.700 -0.007 0.000 1.044 108 T CA 4.603 66.695 62.100 -0.013 0.000 1.139 108 T CB -0.244 68.623 68.868 -0.003 0.000 0.867 108 T HN 0.151 8.383 8.240 -0.013 0.000 0.454 109 Y N 2.916 123.138 120.300 -0.130 0.000 2.145 109 Y HA -0.458 4.013 4.550 -0.133 0.000 0.286 109 Y C 1.212 177.023 175.900 -0.148 0.000 1.145 109 Y CA 3.296 61.299 58.100 -0.161 0.000 1.148 109 Y CB -0.170 38.133 38.460 -0.260 0.000 0.981 109 Y HN 0.409 8.624 8.280 0.089 0.118 0.507 110 N N -0.907 117.648 118.700 -0.241 0.000 2.272 110 N HA -0.350 4.112 4.740 -0.463 0.000 0.185 110 N C 2.360 177.726 175.510 -0.240 0.000 1.014 110 N CA 3.447 56.319 53.050 -0.296 0.000 0.870 110 N CB 0.077 38.476 38.487 -0.147 0.000 0.975 110 N HN -0.318 8.026 8.380 -0.059 0.000 0.433 111 I N 0.274 120.743 120.570 -0.168 0.000 2.235 111 I HA -0.400 3.702 4.170 -0.113 0.000 0.241 111 I C 1.701 177.734 176.117 -0.139 0.000 1.085 111 I CA 3.307 64.532 61.300 -0.124 0.000 1.378 111 I CB 0.291 38.245 38.000 -0.078 0.000 1.076 111 I HN -0.487 7.512 8.210 -0.136 0.130 0.415 112 M N -1.308 118.204 119.600 -0.146 0.000 2.419 112 M HA -0.262 4.163 4.480 -0.092 0.000 0.264 112 M C 2.366 178.564 176.300 -0.171 0.000 1.082 112 M CA 3.386 58.613 55.300 -0.121 0.000 1.119 112 M CB 0.320 32.878 32.600 -0.070 0.000 1.398 112 M HN -0.247 7.958 8.290 -0.143 0.000 0.453 113 I N 0.053 120.431 120.570 -0.319 0.000 2.286 113 I HA -0.342 3.664 4.170 -0.272 0.000 0.248 113 I C 0.917 176.909 176.117 -0.208 0.000 1.115 113 I CA 2.263 63.346 61.300 -0.362 0.000 1.392 113 I CB -0.062 37.508 38.000 -0.715 0.000 1.065 113 I HN 0.400 8.336 8.210 -0.404 0.032 0.418 114 G N -2.895 105.796 108.800 -0.181 0.000 2.603 114 G HA2 -0.178 3.720 3.960 -0.103 0.000 0.214 114 G HA3 -0.178 3.716 3.960 -0.110 0.000 0.214 114 G C 0.740 175.590 174.900 -0.084 0.000 1.140 114 G CA 1.351 46.381 45.100 -0.116 0.000 0.800 114 G HN -0.622 7.532 8.290 -0.209 0.010 0.533 115 E N 2.515 122.663 120.200 -0.087 0.000 2.004 115 E HA -0.102 4.216 4.350 -0.053 0.000 0.192 115 E C 1.492 178.063 176.600 -0.049 0.000 0.987 115 E CA 2.472 58.836 56.400 -0.061 0.000 0.822 115 E CB -0.046 29.618 29.700 -0.059 0.000 0.779 115 E HN -0.683 7.466 8.360 -0.110 0.145 0.458 116 R N -4.750 115.721 120.500 -0.049 0.000 2.206 116 R HA 0.094 4.417 4.340 -0.028 0.000 0.198 116 R C 0.731 177.013 176.300 -0.031 0.000 0.986 116 R CA 0.419 56.499 56.100 -0.033 0.000 1.029 116 R CB 0.925 31.209 30.300 -0.026 0.000 0.966 116 R HN -0.162 8.072 8.270 -0.061 0.000 0.487 117 R N -5.566 114.907 120.500 -0.045 0.000 3.977 117 R HA -0.338 4.120 4.340 -0.055 -0.151 0.428 117 R C -0.156 176.140 176.300 -0.007 0.000 1.079 117 R CA 1.850 57.929 56.100 -0.034 0.000 1.269 117 R CB -2.373 27.912 30.300 -0.025 0.000 1.856 117 R HN -0.412 7.819 8.270 -0.065 0.000 0.551 118 R N -3.669 116.828 120.500 -0.004 0.000 2.609 118 R HA 0.065 4.415 4.340 0.015 0.000 0.326 118 R C -1.891 174.421 176.300 0.019 0.000 1.090 118 R CA -1.037 55.068 56.100 0.009 0.000 1.072 118 R CB 0.358 30.659 30.300 0.001 0.000 1.330 118 R HN -0.164 8.007 8.270 -0.015 0.090 0.572 119 V N 0.170 120.106 119.914 0.037 0.000 2.435 119 V HA 0.557 4.867 4.120 0.043 -0.164 0.290 119 V C -1.729 174.450 176.094 0.140 0.000 1.030 119 V CA -2.106 60.237 62.300 0.072 0.000 0.881 119 V CB 2.305 34.171 31.823 0.072 0.000 0.983 119 V HN -0.672 7.450 8.190 0.029 0.085 0.445 120 A N 8.147 131.016 122.820 0.083 0.000 2.342 120 A HA 0.673 5.264 4.320 0.124 -0.196 0.323 120 A C -2.342 175.234 177.584 -0.013 0.000 1.125 120 A CA -2.226 49.843 52.037 0.055 0.000 0.785 120 A CB 3.505 22.495 19.000 -0.017 0.000 1.221 120 A HN 0.952 9.127 8.150 0.040 0.000 0.463 121 A N 2.994 125.766 122.820 -0.081 0.000 2.273 121 A HA 0.665 5.033 4.320 -0.146 -0.136 0.315 121 A C -2.054 175.495 177.584 -0.058 0.000 1.256 121 A CA -2.016 49.906 52.037 -0.192 0.000 0.851 121 A CB 2.384 20.961 19.000 -0.706 0.000 1.172 121 A HN 0.391 8.531 8.150 -0.017 0.000 0.508 122 A N 6.591 129.360 122.820 -0.085 0.000 2.444 122 A HA 0.874 5.334 4.320 -0.086 -0.193 0.332 122 A C -1.680 175.951 177.584 0.079 0.000 1.430 122 A CA -2.020 49.972 52.037 -0.074 0.000 0.975 122 A CB 0.745 19.590 19.000 -0.259 0.000 1.147 122 A HN 1.137 9.130 8.150 -0.089 0.103 0.524 123 L N 5.112 126.407 121.223 0.121 0.000 2.296 123 L HA 0.396 4.981 4.340 0.207 -0.121 0.286 123 L C -1.151 175.938 176.870 0.365 0.000 1.023 123 L CA -1.200 53.761 54.840 0.202 0.000 0.812 123 L CB 1.890 44.003 42.059 0.090 0.000 1.223 123 L HN 0.312 8.600 8.230 0.097 0.000 0.421 124 I N 2.818 123.643 120.570 0.425 0.000 2.437 124 I HA 0.428 4.998 4.170 0.432 -0.141 0.298 124 I C -1.091 175.331 176.117 0.508 0.000 0.984 124 I CA -1.545 60.009 61.300 0.424 0.000 1.214 124 I CB 2.289 40.450 38.000 0.268 0.000 1.365 124 I HN 0.368 8.793 8.210 0.358 0.000 0.469 125 A N 6.828 129.941 122.820 0.488 0.000 2.351 125 A HA 0.069 4.577 4.320 0.313 0.000 0.257 125 A C -0.292 177.398 177.584 0.178 0.000 1.087 125 A CA -0.583 51.645 52.037 0.319 0.000 0.798 125 A CB 0.671 19.823 19.000 0.254 0.000 1.033 125 A HN 0.438 8.756 8.150 0.455 0.105 0.488 126 V N -2.794 117.164 119.914 0.073 0.000 2.655 126 V HA 0.073 4.252 4.120 0.098 0.000 0.300 126 V C -1.428 174.687 176.094 0.034 0.000 1.044 126 V CA -2.210 60.116 62.300 0.044 0.000 1.095 126 V CB -0.214 31.582 31.823 -0.045 0.000 0.952 126 V HN -0.271 7.899 8.190 -0.034 0.000 0.485 127 P HA 0.114 4.571 4.420 0.062 0.000 0.256 127 P C -0.529 176.811 177.300 0.067 0.000 1.688 127 P CA -0.511 62.629 63.100 0.067 0.000 1.162 127 P CB -1.243 30.511 31.700 0.089 0.000 1.870 128 L N 3.226 124.473 121.223 0.040 0.000 2.362 128 L HA -0.231 4.131 4.340 0.036 0.000 0.219 128 L C 0.082 177.004 176.870 0.086 0.000 1.134 128 L CA 2.267 57.130 54.840 0.039 0.000 0.807 128 L CB 0.227 42.285 42.059 -0.002 0.000 0.927 128 L HN -0.248 7.968 8.230 0.023 0.028 0.447 129 E N -3.196 117.052 120.200 0.079 0.000 2.465 129 E HA -0.103 4.310 4.350 0.105 0.000 0.191 129 E C -0.590 175.974 176.600 -0.061 0.000 1.053 129 E CA -0.838 55.600 56.400 0.062 0.000 0.869 129 E CB -1.705 28.022 29.700 0.044 0.000 0.977 129 E HN -0.146 8.198 8.360 0.064 0.055 0.483 130 H N -6.094 113.014 119.070 0.064 0.000 2.845 130 H HA -0.498 4.167 4.556 0.083 -0.059 0.296 130 H C -1.342 174.048 175.328 0.103 0.000 1.116 130 H CA 0.930 57.019 56.048 0.070 0.000 1.162 130 H CB -3.163 26.612 29.762 0.022 0.000 1.338 130 H HN -0.375 7.795 8.280 0.158 0.204 0.370 131 H N 1.308 120.292 119.070 -0.143 0.000 2.761 131 H HA 0.101 4.461 4.556 -0.326 0.000 0.284 131 H C -0.958 174.390 175.328 0.034 0.000 1.105 131 H CA -0.021 55.908 56.048 -0.197 0.000 1.352 131 H CB 0.322 29.934 29.762 -0.250 0.000 1.423 131 H HN -0.246 8.421 8.280 0.066 -0.347 0.464 132 H N 4.182 123.308 119.070 0.094 0.000 3.233 132 H HA 0.250 4.941 4.556 0.225 0.000 0.263 132 H C -0.868 174.648 175.328 0.314 0.000 1.168 132 H CA -1.490 54.673 56.048 0.193 0.000 1.159 132 H CB 1.309 31.152 29.762 0.134 0.000 1.593 132 H HN 0.124 8.314 8.280 -0.151 0.000 0.580 133 H N -1.635 117.301 119.070 -0.224 0.000 4.187 133 H HA -0.268 4.254 4.556 -0.057 0.000 0.212 133 H C -1.387 173.874 175.328 -0.112 0.000 0.768 133 H CA 1.311 57.300 56.048 -0.099 0.000 1.046 133 H CB -0.602 29.180 29.762 0.033 0.000 1.414 133 H HN -0.180 7.869 8.280 -0.385 0.000 0.310 134 H N 0.215 119.329 119.070 0.075 0.000 3.121 134 H HA 0.084 4.710 4.556 0.117 0.000 0.337 134 H C -1.680 173.734 175.328 0.143 0.000 1.198 134 H CA -0.409 55.678 56.048 0.066 0.000 1.274 134 H CB 2.020 31.761 29.762 -0.035 0.000 1.954 134 H HN 0.131 8.574 8.280 0.272 0.000 0.531 135 H N 0.000 118.802 119.070 -0.447 0.000 2.539 135 H HA 0.000 4.515 4.556 -0.068 0.000 0.296 135 H CA 0.000 55.907 56.048 -0.235 0.000 1.023 135 H CB 0.000 29.680 29.762 -0.136 0.000 1.292 135 H HN 0.000 7.820 8.280 -0.766 0.000 0.496