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 1jkn_21_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMDSPP EGYRRNVGIC LMNNDKKIFA ASRLDIPDAW QMPQGGIDEG DATA SEQUENCE EDPRNAAIRE LREETGVTSA EVIAEVPYWL TYDFPPKVRE KLNIQWGSDW DATA SEQUENCE KGQAQKWFLF KFTGQDQEIN LLGDGSEKPE FGEWSWVTPE QLIDLTVEFK DATA SEQUENCE KPVYKEVLSV FAPHL 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 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 P HA 0.125 4.513 4.420 -0.054 0.000 0.274 2 P C -1.904 175.360 177.300 -0.060 0.000 1.237 2 P CA -0.157 62.913 63.100 -0.049 0.000 0.793 2 P CB 0.384 32.055 31.700 -0.047 0.000 0.977 3 L N -1.314 119.852 121.223 -0.095 0.000 2.845 3 L HA 0.370 4.662 4.340 -0.080 0.000 0.256 3 L C -0.356 176.426 176.870 -0.146 0.000 0.968 3 L CA -0.273 54.512 54.840 -0.092 0.000 0.944 3 L CB 1.496 43.521 42.059 -0.057 0.000 1.494 3 L HN -0.184 7.973 8.230 -0.123 0.000 0.419 4 G N -1.002 107.725 108.800 -0.120 0.000 2.283 4 G HA2 -0.416 3.513 3.960 -0.051 0.000 0.280 4 G HA3 -0.416 3.618 3.960 -0.132 -0.154 0.280 4 G C -1.312 173.388 174.900 -0.334 0.000 1.029 4 G CA 1.288 46.304 45.100 -0.140 0.000 0.840 4 G HN 0.656 8.900 8.290 -0.076 0.000 0.505 5 S N -3.113 112.357 115.700 -0.383 0.000 2.605 5 S HA 0.195 4.288 4.470 -0.799 -0.103 0.279 5 S C -1.865 172.576 174.600 -0.265 0.000 1.166 5 S CA -1.365 56.414 58.200 -0.701 0.000 0.975 5 S CB 3.022 65.458 63.200 -1.272 0.000 1.111 5 S HN -0.739 7.403 8.310 -0.241 0.024 0.465 6 M N 2.826 122.401 119.600 -0.043 0.000 2.532 6 M HA 0.185 4.658 4.480 -0.012 0.000 0.244 6 M C -0.414 175.985 176.300 0.166 0.000 1.390 6 M CA -0.671 54.657 55.300 0.046 0.000 1.132 6 M CB 1.821 34.433 32.600 0.020 0.000 1.466 6 M HN 0.148 8.475 8.290 0.061 0.000 0.550 7 D N -1.706 118.918 120.400 0.372 0.000 3.091 7 D HA -0.344 4.597 4.640 0.502 0.000 0.216 7 D C -1.850 174.666 176.300 0.360 0.000 1.129 7 D CA 1.515 55.759 54.000 0.408 0.000 0.913 7 D CB -0.803 40.156 40.800 0.265 0.000 1.101 7 D HN 0.319 9.061 8.370 0.480 -0.084 0.426 8 S N -2.798 113.068 115.700 0.275 0.000 2.709 8 S HA 0.176 4.571 4.470 -0.126 0.000 0.305 8 S C -2.743 171.502 174.600 -0.593 0.000 0.974 8 S CA -0.472 57.635 58.200 -0.156 0.000 0.837 8 S CB 2.329 65.507 63.200 -0.036 0.000 1.032 8 S HN -0.316 8.174 8.310 0.358 0.035 0.461 9 P HA 0.364 4.309 4.420 -0.792 0.000 0.275 9 P C -2.338 174.734 177.300 -0.381 0.000 1.276 9 P CA -0.752 61.826 63.100 -0.870 0.000 0.782 9 P CB -0.438 30.587 31.700 -1.125 0.000 0.851 10 P HA 0.237 4.619 4.420 -0.063 0.000 0.306 10 P C -1.116 176.211 177.300 0.045 0.000 1.309 10 P CA -1.233 61.837 63.100 -0.049 0.000 0.759 10 P CB 1.412 33.119 31.700 0.012 0.000 1.314 11 E N -0.592 119.668 120.200 0.101 0.000 2.318 11 E HA -0.014 4.378 4.350 0.070 0.000 0.265 11 E C 0.858 177.530 176.600 0.120 0.000 1.069 11 E CA 0.057 56.518 56.400 0.101 0.000 0.893 11 E CB 0.747 30.491 29.700 0.074 0.000 1.076 11 E HN 0.055 8.471 8.360 0.093 0.000 0.414 12 G N 0.278 109.139 108.800 0.101 0.000 2.358 12 G HA2 -0.266 3.794 3.960 0.167 0.000 0.224 12 G HA3 -0.266 3.495 3.960 -0.331 0.000 0.224 12 G C -1.464 173.373 174.900 -0.104 0.000 1.073 12 G CA 0.066 45.144 45.100 -0.037 0.000 0.635 12 G HN 0.507 8.913 8.290 0.193 0.000 0.509 13 Y N -0.820 119.494 120.300 0.022 0.000 2.360 13 Y HA 0.214 4.883 4.550 -0.014 -0.127 0.337 13 Y C -0.422 175.246 175.900 -0.387 0.000 1.039 13 Y CA -1.140 56.891 58.100 -0.115 0.000 1.109 13 Y CB 1.064 39.450 38.460 -0.123 0.000 1.201 13 Y HN -0.778 7.529 8.280 0.211 0.099 0.458 14 R N 2.930 123.155 120.500 -0.458 0.000 2.531 14 R HA 0.120 3.976 4.340 -0.806 0.000 0.273 14 R C 0.062 176.230 176.300 -0.220 0.000 1.070 14 R CA -1.126 54.591 56.100 -0.638 0.000 1.112 14 R CB 2.159 31.951 30.300 -0.845 0.000 1.049 14 R HN -0.270 7.806 8.270 -0.324 0.000 0.508 15 R N 0.892 121.289 120.500 -0.171 0.000 2.537 15 R HA -0.067 4.309 4.340 0.060 0.000 0.280 15 R C -0.326 176.033 176.300 0.098 0.000 1.058 15 R CA 1.606 57.714 56.100 0.015 0.000 1.057 15 R CB 0.505 30.823 30.300 0.029 0.000 0.973 15 R HN 0.293 8.412 8.270 -0.253 0.000 0.438 16 N N 1.985 120.818 118.700 0.221 0.000 2.591 16 N HA 0.455 5.445 4.740 0.116 -0.181 0.263 16 N C -2.300 173.306 175.510 0.159 0.000 1.308 16 N CA 0.087 53.239 53.050 0.170 0.000 0.837 16 N CB 5.031 43.634 38.487 0.193 0.000 1.548 16 N HN -0.273 8.322 8.380 0.359 0.000 0.493 17 V N -3.767 116.169 119.914 0.037 0.000 2.483 17 V HA 0.512 4.634 4.120 0.003 0.000 0.297 17 V C -1.251 174.714 176.094 -0.216 0.000 1.027 17 V CA -3.329 58.956 62.300 -0.026 0.000 0.855 17 V CB 1.959 33.791 31.823 0.016 0.000 0.995 17 V HN 1.034 9.125 8.190 0.019 0.111 0.424 18 G N 4.121 112.620 108.800 -0.502 0.000 2.367 18 G HA2 0.583 4.062 3.960 -0.802 0.000 0.314 18 G HA3 0.583 3.155 3.960 -2.313 0.000 0.314 18 G C -1.797 172.953 174.900 -0.249 0.000 1.130 18 G CA -1.344 43.177 45.100 -0.965 0.000 0.864 18 G HN 0.125 8.150 8.290 -0.442 0.000 0.486 19 I N 3.531 124.004 120.570 -0.162 0.000 2.371 19 I HA 0.351 4.817 4.170 0.282 -0.126 0.282 19 I C -0.762 175.474 176.117 0.199 0.000 1.031 19 I CA -0.972 60.336 61.300 0.013 0.000 1.180 19 I CB 1.143 38.894 38.000 -0.415 0.000 1.336 19 I HN 0.663 8.699 8.210 -0.289 0.000 0.467 20 C N 8.482 128.093 119.300 0.519 0.000 2.256 20 C HA 0.096 4.820 4.460 0.440 0.000 0.333 20 C C -1.988 173.246 174.990 0.407 0.000 1.183 20 C CA -0.514 58.817 59.018 0.521 0.000 1.692 20 C CB 0.478 28.673 27.740 0.758 0.000 2.274 20 C HN 0.978 9.503 8.230 0.676 0.111 0.509 21 L N 8.345 129.754 121.223 0.309 0.000 2.334 21 L HA 0.890 5.546 4.340 0.349 -0.106 0.275 21 L C -1.946 175.178 176.870 0.424 0.000 1.036 21 L CA -1.311 53.717 54.840 0.313 0.000 0.807 21 L CB 3.676 45.812 42.059 0.127 0.000 1.231 21 L HN -0.015 8.378 8.230 0.272 0.000 0.438 22 M N 1.727 121.522 119.600 0.325 0.000 2.644 22 M HA 0.918 5.786 4.480 0.386 -0.157 0.304 22 M C -2.107 174.125 176.300 -0.112 0.000 1.215 22 M CA -2.234 53.189 55.300 0.205 0.000 0.871 22 M CB 3.991 36.664 32.600 0.121 0.000 1.740 22 M HN 1.198 9.549 8.290 0.267 0.099 0.464 23 N N 0.763 119.086 118.700 -0.629 0.000 2.478 23 N HA 0.175 4.572 4.740 -0.570 0.000 0.275 23 N C 0.796 176.077 175.510 -0.381 0.000 1.221 23 N CA -1.969 50.560 53.050 -0.868 0.000 0.979 23 N CB 1.627 38.922 38.487 -1.986 0.000 1.202 23 N HN -0.127 7.929 8.380 -0.539 0.000 0.564 24 N N -0.918 117.618 118.700 -0.273 0.000 2.430 24 N HA -0.269 4.411 4.740 -0.099 0.000 0.186 24 N C 0.043 175.468 175.510 -0.142 0.000 1.032 24 N CA 2.448 55.412 53.050 -0.145 0.000 0.893 24 N CB -0.012 38.419 38.487 -0.094 0.000 0.957 24 N HN 0.390 8.601 8.380 -0.282 0.000 0.442 25 D N -3.133 117.140 120.400 -0.212 0.000 2.340 25 D HA -0.051 4.534 4.640 -0.093 0.000 0.220 25 D C -1.112 175.128 176.300 -0.100 0.000 1.039 25 D CA 0.501 54.417 54.000 -0.140 0.000 0.866 25 D CB 0.099 40.811 40.800 -0.147 0.000 0.913 25 D HN -0.377 7.872 8.370 -0.344 -0.086 0.523 26 K N -7.585 112.748 120.400 -0.112 0.000 3.338 26 K HA -0.475 3.860 4.320 -0.026 -0.030 0.292 26 K C -1.281 175.318 176.600 -0.003 0.000 1.268 26 K CA 1.458 57.722 56.287 -0.038 0.000 0.853 26 K CB -3.110 29.386 32.500 -0.007 0.000 1.342 26 K HN 0.191 8.168 8.250 -0.165 0.174 0.501 27 K N -3.028 117.348 120.400 -0.040 0.000 2.209 27 K HA 0.116 4.501 4.320 0.108 0.000 0.238 27 K C -0.896 175.864 176.600 0.267 0.000 1.028 27 K CA -1.667 54.687 56.287 0.110 0.000 0.935 27 K CB 1.824 34.434 32.500 0.183 0.000 1.162 27 K HN -0.161 8.471 8.250 -0.180 -0.490 0.485 28 I N -1.539 119.255 120.570 0.374 0.000 2.378 28 I HA 0.184 4.794 4.170 0.458 -0.165 0.291 28 I C -0.018 176.365 176.117 0.444 0.000 0.992 28 I CA -1.335 60.213 61.300 0.413 0.000 1.154 28 I CB 1.477 39.627 38.000 0.250 0.000 1.315 28 I HN 0.738 8.998 8.210 0.298 0.129 0.448 29 F N 9.803 129.939 119.950 0.312 0.000 2.519 29 F HA -0.185 3.691 4.527 -1.084 0.000 0.381 29 F C -2.161 173.514 175.800 -0.209 0.000 1.076 29 F CA 0.582 58.372 58.000 -0.349 0.000 1.095 29 F CB 0.455 39.231 39.000 -0.374 0.000 1.046 29 F HN 0.825 9.457 8.300 0.755 0.121 0.559 30 A N 7.467 129.958 122.820 -0.548 0.000 2.318 30 A HA 0.577 4.991 4.320 -0.036 -0.116 0.317 30 A C -2.562 174.876 177.584 -0.243 0.000 1.159 30 A CA -1.983 49.918 52.037 -0.228 0.000 0.799 30 A CB 3.132 22.054 19.000 -0.131 0.000 1.194 30 A HN 0.346 7.987 8.150 -0.848 0.000 0.479 31 A N 3.889 126.616 122.820 -0.155 0.000 2.342 31 A HA 0.837 5.314 4.320 0.056 -0.124 0.323 31 A C -1.097 176.375 177.584 -0.186 0.000 1.125 31 A CA -2.461 49.444 52.037 -0.220 0.000 0.785 31 A CB 3.107 21.641 19.000 -0.778 0.000 1.221 31 A HN 0.923 8.964 8.150 -0.181 0.000 0.463 32 S N 2.946 118.396 115.700 -0.417 0.000 2.617 32 S HA 0.408 4.475 4.470 -0.962 -0.174 0.269 32 S C 0.165 174.663 174.600 -0.170 0.000 1.292 32 S CA -0.622 57.049 58.200 -0.881 0.000 1.010 32 S CB 1.531 63.712 63.200 -1.697 0.000 0.944 32 S HN 0.294 8.285 8.310 -0.328 0.122 0.536 33 R N -0.323 120.093 120.500 -0.140 0.000 2.679 33 R HA -0.121 4.385 4.340 0.277 0.000 0.269 33 R C 0.580 176.872 176.300 -0.013 0.000 1.076 33 R CA 0.530 56.667 56.100 0.063 0.000 1.160 33 R CB 0.571 30.888 30.300 0.029 0.000 1.054 33 R HN 0.562 8.540 8.270 -0.327 0.096 0.507 34 L N -0.447 120.782 121.223 0.011 0.000 2.567 34 L HA 0.062 4.386 4.340 -0.027 0.000 0.225 34 L C 0.114 176.970 176.870 -0.022 0.000 1.119 34 L CA 1.262 56.092 54.840 -0.017 0.000 0.871 34 L CB 0.442 42.487 42.059 -0.023 0.000 1.036 34 L HN 0.247 8.492 8.230 0.024 0.000 0.459 35 D N -4.198 116.193 120.400 -0.015 0.000 2.449 35 D HA -0.034 4.597 4.640 -0.015 0.000 0.255 35 D C -0.799 175.492 176.300 -0.015 0.000 1.121 35 D CA 0.279 54.273 54.000 -0.010 0.000 0.830 35 D CB 0.658 41.462 40.800 0.006 0.000 1.280 35 D HN 0.064 8.369 8.370 -0.006 0.061 0.522 36 I N 1.928 122.484 120.570 -0.023 0.000 2.382 36 I HA 0.389 4.549 4.170 -0.018 0.000 0.285 36 I C -2.248 173.820 176.117 -0.081 0.000 1.007 36 I CA -3.491 57.792 61.300 -0.029 0.000 1.142 36 I CB 2.168 40.169 38.000 0.002 0.000 1.289 36 I HN -0.634 7.562 8.210 -0.024 0.000 0.453 37 P HA 0.088 4.420 4.420 -0.146 0.000 0.271 37 P C -0.206 177.041 177.300 -0.088 0.000 1.220 37 P CA 0.708 63.751 63.100 -0.095 0.000 0.768 37 P CB 0.202 31.874 31.700 -0.046 0.000 0.848 38 D N -0.502 119.804 120.400 -0.157 0.000 2.911 38 D HA -0.332 4.393 4.640 0.141 0.000 0.199 38 D C -1.076 175.180 176.300 -0.073 0.000 1.041 38 D CA 1.137 55.131 54.000 -0.010 0.000 1.013 38 D CB -0.174 40.692 40.800 0.111 0.000 1.093 38 D HN 0.447 8.660 8.370 -0.260 0.000 0.431 39 A N -1.612 121.063 122.820 -0.242 0.000 2.527 39 A HA 0.177 4.508 4.320 0.018 0.000 0.313 39 A C -1.320 176.134 177.584 -0.217 0.000 1.410 39 A CA -0.560 51.408 52.037 -0.116 0.000 1.060 39 A CB -0.003 18.973 19.000 -0.042 0.000 1.137 39 A HN -0.517 7.382 8.150 -0.282 0.082 0.542 40 W N 2.639 123.944 121.300 0.008 0.000 2.509 40 W HA 0.526 5.303 4.660 -0.014 -0.125 0.351 40 W C -0.922 175.614 176.519 0.028 0.000 1.107 40 W CA -1.113 56.225 57.345 -0.012 0.000 1.264 40 W CB 2.742 32.169 29.460 -0.055 0.000 1.312 40 W HN -0.264 8.112 8.180 0.327 0.000 0.608 41 Q N -6.623 113.335 119.800 0.265 0.000 2.804 41 Q HA 0.334 4.943 4.340 0.448 0.000 0.302 41 Q C -1.974 174.172 176.000 0.244 0.000 0.885 41 Q CA -0.372 55.639 55.803 0.346 0.000 0.759 41 Q CB 2.901 31.890 28.738 0.418 0.000 1.465 41 Q HN 0.679 8.953 8.270 0.174 0.101 0.432 42 M N 0.129 119.988 119.600 0.432 0.000 2.444 42 M HA 0.590 5.204 4.480 0.224 0.000 0.319 42 M C -1.693 174.797 176.300 0.318 0.000 1.183 42 M CA -2.324 53.168 55.300 0.319 0.000 1.032 42 M CB 0.610 33.443 32.600 0.388 0.000 1.569 42 M HN -0.303 8.409 8.290 0.704 0.000 0.468 43 P HA 0.128 4.849 4.420 0.502 0.000 0.276 43 P C -2.150 175.169 177.300 0.031 0.000 1.243 43 P CA -0.071 63.169 63.100 0.233 0.000 0.768 43 P CB 0.335 32.082 31.700 0.077 0.000 0.856 44 Q N -1.258 118.579 119.800 0.062 0.000 2.435 44 Q HA 0.622 4.975 4.340 -0.205 -0.136 0.282 44 Q C -1.673 174.335 176.000 0.012 0.000 1.020 44 Q CA -1.592 54.156 55.803 -0.093 0.000 0.820 44 Q CB 4.531 33.145 28.738 -0.208 0.000 1.436 44 Q HN -0.117 8.276 8.270 0.204 0.000 0.395 45 G N -1.404 107.384 108.800 -0.020 0.000 2.660 45 G HA2 0.326 4.306 3.960 0.034 0.000 0.290 45 G HA3 0.326 4.561 3.960 -0.028 -0.292 0.290 45 G C -2.344 172.569 174.900 0.022 0.000 1.432 45 G CA -1.233 43.869 45.100 0.005 0.000 0.807 45 G HN 0.049 8.295 8.290 -0.072 0.000 0.485 46 G N -1.402 107.407 108.800 0.015 0.000 2.370 46 G HA2 0.279 4.530 3.960 0.063 0.000 0.272 46 G HA3 0.279 4.246 3.960 0.012 0.000 0.272 46 G C 0.018 174.926 174.900 0.014 0.000 1.208 46 G CA -0.941 44.175 45.100 0.027 0.000 0.856 46 G HN 0.244 8.524 8.290 -0.017 0.000 0.500 47 I N 3.527 124.122 120.570 0.042 0.000 3.112 47 I HA -0.259 3.926 4.170 0.025 0.000 0.284 47 I C -0.425 175.703 176.117 0.019 0.000 1.227 47 I CA 1.118 62.443 61.300 0.042 0.000 1.369 47 I CB 0.570 38.630 38.000 0.099 0.000 1.376 47 I HN -0.403 7.730 8.210 0.070 0.119 0.608 48 D N 2.506 122.914 120.400 0.013 0.000 2.225 48 D HA 0.081 4.720 4.640 -0.000 0.000 0.249 48 D C -0.226 176.083 176.300 0.014 0.000 1.052 48 D CA -0.042 53.962 54.000 0.005 0.000 0.909 48 D CB 1.510 42.308 40.800 -0.003 0.000 1.186 48 D HN 0.117 8.496 8.370 0.015 0.000 0.431 49 E N 1.190 121.396 120.200 0.010 0.000 2.481 49 E HA -0.321 4.038 4.350 0.014 0.000 0.240 49 E C 0.474 177.084 176.600 0.017 0.000 1.193 49 E CA 1.585 57.994 56.400 0.014 0.000 0.955 49 E CB -1.424 28.284 29.700 0.014 0.000 1.006 49 E HN 0.398 8.762 8.360 0.006 0.000 0.483 50 G N 4.211 113.025 108.800 0.024 0.000 2.204 50 G HA2 -0.441 3.539 3.960 0.034 0.000 0.244 50 G HA3 -0.441 3.532 3.960 0.022 0.000 0.244 50 G C -1.229 173.688 174.900 0.029 0.000 1.062 50 G CA -0.106 45.011 45.100 0.028 0.000 0.798 50 G HN 0.306 8.612 8.290 0.027 0.000 0.496 51 E N -0.197 120.025 120.200 0.036 0.000 2.207 51 E HA 0.222 4.583 4.350 0.017 0.000 0.270 51 E C -0.987 175.641 176.600 0.047 0.000 0.927 51 E CA -1.810 54.607 56.400 0.028 0.000 0.799 51 E CB 2.459 32.167 29.700 0.015 0.000 1.172 51 E HN -0.308 8.078 8.360 0.043 0.000 0.404 52 D N 4.877 125.291 120.400 0.025 0.000 2.389 52 D HA 0.202 4.885 4.640 0.071 0.000 0.247 52 D C -0.214 176.086 176.300 0.000 0.000 1.128 52 D CA -1.144 52.872 54.000 0.027 0.000 0.884 52 D CB 0.618 41.414 40.800 -0.006 0.000 1.194 52 D HN 0.165 8.539 8.370 0.007 0.000 0.441 53 P HA -0.248 4.205 4.420 0.054 0.000 0.213 53 P C 0.964 178.089 177.300 -0.291 0.000 1.170 53 P CA 3.130 66.236 63.100 0.009 0.000 0.902 53 P CB 0.237 31.997 31.700 0.099 0.000 0.789 54 R N -5.019 115.148 120.500 -0.555 0.000 2.152 54 R HA -0.366 2.655 4.340 -2.200 0.000 0.232 54 R C 1.486 177.498 176.300 -0.479 0.000 1.117 54 R CA 4.024 59.482 56.100 -1.070 0.000 0.981 54 R CB -0.616 29.260 30.300 -0.707 0.000 0.870 54 R HN 0.505 8.629 8.270 -0.244 0.000 0.451 55 N N -1.385 117.163 118.700 -0.253 0.000 2.220 55 N HA -0.156 4.505 4.740 -0.131 0.000 0.182 55 N C 1.813 177.255 175.510 -0.115 0.000 1.023 55 N CA 2.634 55.600 53.050 -0.141 0.000 0.856 55 N CB -0.584 37.853 38.487 -0.084 0.000 0.997 55 N HN -0.823 7.292 8.380 -0.212 0.138 0.429 56 A N 0.312 123.073 122.820 -0.098 0.000 1.978 56 A HA -0.280 4.005 4.320 -0.057 0.000 0.220 56 A C 1.668 179.197 177.584 -0.092 0.000 1.170 56 A CA 3.001 54.997 52.037 -0.068 0.000 0.636 56 A CB -0.576 18.408 19.000 -0.026 0.000 0.810 56 A HN 0.765 8.741 8.150 -0.094 0.117 0.448 57 A N -0.814 121.925 122.820 -0.135 0.000 1.854 57 A HA -0.201 4.046 4.320 -0.121 0.000 0.214 57 A C 1.622 179.109 177.584 -0.162 0.000 1.192 57 A CA 2.627 54.583 52.037 -0.134 0.000 0.611 57 A CB -0.364 18.568 19.000 -0.113 0.000 0.832 57 A HN -0.088 7.924 8.150 -0.187 0.026 0.442 58 I N -1.637 118.882 120.570 -0.085 0.000 2.423 58 I HA -0.547 3.545 4.170 -0.129 0.000 0.254 58 I C 2.153 178.205 176.117 -0.108 0.000 1.151 58 I CA 3.845 65.118 61.300 -0.045 0.000 1.421 58 I CB -0.298 37.740 38.000 0.063 0.000 1.079 58 I HN -0.627 7.523 8.210 -0.100 0.000 0.431 59 R N -0.986 119.455 120.500 -0.097 0.000 2.057 59 R HA -0.326 3.970 4.340 -0.073 0.000 0.224 59 R C 2.236 178.477 176.300 -0.099 0.000 1.136 59 R CA 3.365 59.415 56.100 -0.084 0.000 0.968 59 R CB 0.160 30.421 30.300 -0.066 0.000 0.863 59 R HN -0.068 8.025 8.270 -0.097 0.119 0.433 60 E N -0.221 119.915 120.200 -0.106 0.000 2.171 60 E HA -0.316 4.128 4.350 -0.084 -0.144 0.197 60 E C 2.528 179.051 176.600 -0.130 0.000 0.997 60 E CA 2.533 58.871 56.400 -0.103 0.000 0.810 60 E CB -0.459 29.183 29.700 -0.095 0.000 0.738 60 E HN 0.082 8.254 8.360 -0.103 0.127 0.467 61 L N 0.117 121.219 121.223 -0.200 0.000 1.970 61 L HA -0.317 3.877 4.340 -0.244 0.000 0.212 61 L C 1.202 177.960 176.870 -0.188 0.000 1.071 61 L CA 3.883 58.564 54.840 -0.265 0.000 0.751 61 L CB -0.394 41.380 42.059 -0.475 0.000 0.889 61 L HN 0.556 8.529 8.230 -0.219 0.125 0.432 62 R N -4.776 115.631 120.500 -0.153 0.000 2.293 62 R HA -0.312 4.073 4.340 -0.101 -0.106 0.219 62 R C 2.062 178.321 176.300 -0.068 0.000 1.091 62 R CA 2.819 58.860 56.100 -0.098 0.000 1.004 62 R CB -1.167 29.090 30.300 -0.073 0.000 0.865 62 R HN 0.141 8.314 8.270 -0.162 0.000 0.469 63 E N 0.261 120.417 120.200 -0.074 0.000 2.127 63 E HA -0.072 4.563 4.350 -0.047 -0.314 0.191 63 E C 1.478 178.051 176.600 -0.045 0.000 0.964 63 E CA 2.449 58.815 56.400 -0.057 0.000 0.832 63 E CB 0.491 30.153 29.700 -0.064 0.000 0.790 63 E HN -0.433 7.731 8.360 -0.094 0.139 0.465 64 E N -2.823 117.355 120.200 -0.037 0.000 2.276 64 E HA 0.020 4.475 4.350 -0.041 -0.129 0.193 64 E C 1.789 178.463 176.600 0.123 0.000 0.983 64 E CA 2.271 58.679 56.400 0.014 0.000 0.861 64 E CB 0.915 30.648 29.700 0.056 0.000 0.817 64 E HN 0.275 8.495 8.360 -0.058 0.105 0.485 65 T N -4.138 110.434 114.554 0.030 0.000 2.969 65 T HA 0.189 4.647 4.350 0.180 0.000 0.250 65 T C 0.976 175.646 174.700 -0.051 0.000 1.021 65 T CA 0.314 62.405 62.100 -0.016 0.000 1.003 65 T CB 1.186 69.851 68.868 -0.339 0.000 1.040 65 T HN 0.481 8.579 8.240 -0.048 0.114 0.492 66 G N 1.388 110.156 108.800 -0.054 0.000 2.168 66 G HA2 -0.439 3.721 3.960 -0.028 0.000 0.263 66 G HA3 -0.439 3.679 3.960 0.011 -0.152 0.263 66 G C -0.668 174.208 174.900 -0.041 0.000 0.977 66 G CA 0.974 46.057 45.100 -0.028 0.000 0.659 66 G HN -0.268 7.902 8.290 -0.065 0.082 0.533 67 V N 0.147 119.995 119.914 -0.109 0.000 2.555 67 V HA -0.109 4.175 4.120 0.044 -0.138 0.286 67 V C 0.694 176.772 176.094 -0.026 0.000 1.044 67 V CA 0.885 63.157 62.300 -0.048 0.000 1.026 67 V CB 0.459 32.199 31.823 -0.140 0.000 0.981 67 V HN -0.740 7.270 8.190 -0.183 0.070 0.480 68 T N 0.701 115.269 114.554 0.023 0.000 3.018 68 T HA -0.011 4.325 4.350 -0.022 0.000 0.246 68 T C 0.310 175.004 174.700 -0.010 0.000 1.026 68 T CA 0.180 62.276 62.100 -0.006 0.000 1.081 68 T CB 1.034 69.897 68.868 -0.010 0.000 0.970 68 T HN -0.067 8.212 8.240 0.065 0.000 0.475 69 S N 3.494 119.172 115.700 -0.036 0.000 3.729 69 S HA 0.161 4.576 4.470 -0.091 0.000 0.235 69 S C -1.878 172.682 174.600 -0.067 0.000 1.367 69 S CA 0.301 58.421 58.200 -0.134 0.000 0.907 69 S CB -1.017 61.980 63.200 -0.339 0.000 1.471 69 S HN -0.259 8.047 8.310 -0.008 0.000 0.476 70 A N 3.458 126.320 122.820 0.071 0.000 2.459 70 A HA 0.760 5.448 4.320 0.204 -0.246 0.296 70 A C -1.706 176.043 177.584 0.276 0.000 1.039 70 A CA -0.759 51.416 52.037 0.231 0.000 0.698 70 A CB 3.482 22.658 19.000 0.292 0.000 1.261 70 A HN -0.311 7.835 8.150 0.054 0.037 0.405 71 E N 3.417 123.706 120.200 0.149 0.000 2.212 71 E HA 0.383 4.707 4.350 -0.042 0.000 0.268 71 E C -1.221 175.160 176.600 -0.366 0.000 0.902 71 E CA -2.480 53.881 56.400 -0.065 0.000 0.779 71 E CB 2.807 32.453 29.700 -0.090 0.000 1.172 71 E HN 0.403 8.731 8.360 0.129 0.109 0.409 72 V N 5.311 124.800 119.914 -0.708 0.000 2.450 72 V HA -0.158 3.426 4.120 -1.389 -0.297 0.281 72 V C 0.321 176.081 176.094 -0.557 0.000 1.019 72 V CA 1.631 63.355 62.300 -0.960 0.000 1.062 72 V CB -0.328 30.978 31.823 -0.861 0.000 0.979 72 V HN 0.711 8.576 8.190 -0.541 0.000 0.477 73 I N 6.363 126.567 120.570 -0.609 0.000 3.228 73 I HA -0.054 3.843 4.170 -0.455 0.000 0.279 73 I C -0.203 175.390 176.117 -0.874 0.000 1.221 73 I CA 0.090 60.983 61.300 -0.678 0.000 1.458 73 I CB 0.298 37.830 38.000 -0.780 0.000 1.105 73 I HN -0.012 7.682 8.210 -0.666 0.117 0.445 74 A N -2.229 120.133 122.820 -0.763 0.000 2.599 74 A HA 0.253 4.429 4.320 -0.240 0.000 0.290 74 A C -2.580 174.781 177.584 -0.373 0.000 1.101 74 A CA -0.335 51.404 52.037 -0.495 0.000 0.674 74 A CB 2.592 21.335 19.000 -0.427 0.000 1.277 74 A HN -0.855 6.828 8.150 -0.779 0.000 0.419 75 E N -1.340 118.785 120.200 -0.125 0.000 2.294 75 E HA 0.103 4.231 4.350 -0.370 0.000 0.272 75 E C -2.254 174.227 176.600 -0.198 0.000 0.896 75 E CA -1.326 54.927 56.400 -0.246 0.000 0.802 75 E CB 2.110 31.712 29.700 -0.163 0.000 1.267 75 E HN 0.095 8.432 8.360 -0.038 0.000 0.406 76 V N 5.717 125.529 119.914 -0.171 0.000 2.617 76 V HA -0.133 3.847 4.120 -0.233 0.000 0.304 76 V C -0.611 175.220 176.094 -0.439 0.000 1.040 76 V CA -0.959 61.176 62.300 -0.274 0.000 1.149 76 V CB 0.071 31.774 31.823 -0.200 0.000 0.914 76 V HN -0.008 8.125 8.190 -0.094 0.000 0.487 77 P HA -0.059 4.202 4.420 -0.264 0.000 0.229 77 P C -2.055 175.080 177.300 -0.275 0.000 1.160 77 P CA 1.073 63.933 63.100 -0.400 0.000 0.777 77 P CB 0.454 31.915 31.700 -0.398 0.000 0.814 78 Y N -6.138 114.117 120.300 -0.075 0.000 2.662 78 Y HA 0.234 4.865 4.550 0.136 0.000 0.335 78 Y C -2.274 173.619 175.900 -0.013 0.000 1.066 78 Y CA -4.929 53.194 58.100 0.038 0.000 1.116 78 Y CB 1.162 39.678 38.460 0.093 0.000 1.308 78 Y HN -0.963 6.815 8.280 -0.752 0.051 0.502 79 W N -2.618 118.845 121.300 0.272 0.000 2.449 79 W HA 0.237 5.180 4.660 0.250 -0.133 0.331 79 W C -0.749 175.864 176.519 0.156 0.000 1.119 79 W CA -1.399 56.067 57.345 0.202 0.000 1.240 79 W CB 1.389 30.916 29.460 0.112 0.000 1.251 79 W HN 0.033 8.800 8.180 0.830 -0.090 0.576 80 L N 2.388 123.887 121.223 0.460 0.000 2.298 80 L HA 0.517 4.960 4.340 0.172 0.000 0.284 80 L C -0.470 176.638 176.870 0.397 0.000 1.013 80 L CA -1.116 53.934 54.840 0.349 0.000 0.824 80 L CB 0.496 42.769 42.059 0.357 0.000 1.221 80 L HN 1.177 9.619 8.230 0.562 0.125 0.418 81 T N 0.962 115.599 114.554 0.138 0.000 2.824 81 T HA 0.428 4.911 4.350 -0.155 -0.227 0.280 81 T C -0.400 174.338 174.700 0.063 0.000 0.995 81 T CA -2.042 59.990 62.100 -0.112 0.000 1.009 81 T CB 1.875 70.358 68.868 -0.642 0.000 0.955 81 T HN 0.296 8.568 8.240 0.052 0.000 0.452 82 Y N 0.847 121.154 120.300 0.011 0.000 2.662 82 Y HA 0.656 5.204 4.550 -0.004 0.000 0.335 82 Y C -2.410 173.369 175.900 -0.201 0.000 1.066 82 Y CA -2.895 55.189 58.100 -0.026 0.000 1.116 82 Y CB 2.076 40.579 38.460 0.073 0.000 1.308 82 Y HN -0.305 7.476 8.280 -0.832 0.000 0.502 83 D N -3.584 116.715 120.400 -0.168 0.000 2.490 83 D HA 0.564 5.006 4.640 -0.595 -0.158 0.232 83 D C -0.847 175.046 176.300 -0.679 0.000 1.053 83 D CA -1.396 52.349 54.000 -0.425 0.000 0.914 83 D CB 3.032 43.759 40.800 -0.121 0.000 1.431 83 D HN -0.032 8.364 8.370 0.043 0.000 0.483 84 F N -1.992 117.847 119.950 -0.185 0.000 2.538 84 F HA 0.431 4.432 4.527 -0.878 0.000 0.325 84 F C -1.778 173.831 175.800 -0.320 0.000 1.066 84 F CA -2.979 54.756 58.000 -0.443 0.000 0.946 84 F CB 1.237 40.026 39.000 -0.352 0.000 1.199 84 F HN -0.135 7.956 8.300 -0.348 0.000 0.473 85 P HA 0.215 4.602 4.420 -0.054 0.000 0.271 85 P C -0.942 176.333 177.300 -0.041 0.000 1.244 85 P CA -1.369 61.683 63.100 -0.079 0.000 0.793 85 P CB -0.610 31.056 31.700 -0.057 0.000 0.984 86 P HA -0.124 4.282 4.420 -0.024 0.000 0.225 86 P C 0.328 177.609 177.300 -0.032 0.000 1.148 86 P CA 2.166 65.252 63.100 -0.024 0.000 0.779 86 P CB 0.384 32.075 31.700 -0.015 0.000 0.780 87 K N -2.924 117.455 120.400 -0.035 0.000 2.242 87 K HA -0.022 4.276 4.320 -0.036 0.000 0.200 87 K C 1.402 177.959 176.600 -0.071 0.000 1.050 87 K CA 1.943 58.206 56.287 -0.039 0.000 0.981 87 K CB 0.297 32.785 32.500 -0.021 0.000 0.795 87 K HN -0.107 8.071 8.250 -0.030 0.054 0.477 88 V N 0.807 120.665 119.914 -0.093 0.000 2.379 88 V HA -0.247 3.766 4.120 -0.179 0.000 0.243 88 V C 1.663 177.624 176.094 -0.223 0.000 1.035 88 V CA 2.913 65.108 62.300 -0.175 0.000 1.035 88 V CB -0.372 31.329 31.823 -0.204 0.000 0.673 88 V HN -0.536 7.520 8.190 -0.075 0.089 0.457 89 R N -0.223 120.208 120.500 -0.114 0.000 2.083 89 R HA -0.458 3.824 4.340 -0.095 0.000 0.237 89 R C 2.049 178.292 176.300 -0.095 0.000 1.137 89 R CA 4.864 60.924 56.100 -0.066 0.000 0.951 89 R CB 0.026 30.342 30.300 0.026 0.000 0.851 89 R HN 0.593 8.708 8.270 -0.065 0.115 0.434 90 E N -2.644 117.510 120.200 -0.077 0.000 2.204 90 E HA -0.244 4.070 4.350 -0.059 0.000 0.194 90 E C 1.606 178.159 176.600 -0.079 0.000 0.989 90 E CA 3.022 59.383 56.400 -0.066 0.000 0.824 90 E CB -0.482 29.189 29.700 -0.048 0.000 0.756 90 E HN -0.294 8.026 8.360 -0.067 0.000 0.477 91 K N -0.685 119.649 120.400 -0.109 0.000 2.044 91 K HA -0.167 4.111 4.320 -0.071 0.000 0.204 91 K C 1.946 178.461 176.600 -0.141 0.000 1.049 91 K CA 2.576 58.796 56.287 -0.111 0.000 0.945 91 K CB -0.030 32.397 32.500 -0.122 0.000 0.724 91 K HN -0.786 7.241 8.250 -0.124 0.149 0.440 92 L N -0.406 120.656 121.223 -0.268 0.000 2.012 92 L HA -0.517 3.586 4.340 -0.395 0.000 0.210 92 L C 1.998 178.819 176.870 -0.081 0.000 1.073 92 L CA 3.245 57.871 54.840 -0.356 0.000 0.748 92 L CB -0.623 41.015 42.059 -0.703 0.000 0.891 92 L HN 0.690 8.620 8.230 -0.307 0.115 0.431 93 N N -1.383 117.271 118.700 -0.078 0.000 2.184 93 N HA -0.328 4.651 4.740 -0.012 -0.245 0.190 93 N C 2.243 177.753 175.510 0.000 0.000 1.011 93 N CA 3.444 56.476 53.050 -0.030 0.000 0.867 93 N CB 0.322 38.775 38.487 -0.056 0.000 0.993 93 N HN -0.302 8.007 8.380 -0.120 0.000 0.433 94 I N -1.279 119.289 120.570 -0.003 0.000 2.729 94 I HA -0.221 3.956 4.170 0.012 0.000 0.256 94 I C 1.114 177.265 176.117 0.056 0.000 1.115 94 I CA 2.102 63.410 61.300 0.015 0.000 1.446 94 I CB 0.477 38.475 38.000 -0.003 0.000 1.176 94 I HN -0.514 7.532 8.210 -0.029 0.147 0.446 95 Q N -0.890 118.955 119.800 0.075 0.000 1.990 95 Q HA -0.264 4.142 4.340 0.110 0.000 0.200 95 Q C 1.806 177.981 176.000 0.292 0.000 0.980 95 Q CA 2.958 58.855 55.803 0.156 0.000 0.832 95 Q CB 0.503 29.337 28.738 0.159 0.000 0.897 95 Q HN 0.080 8.252 8.270 0.027 0.115 0.427 96 W N -2.502 118.783 121.300 -0.025 0.000 2.453 96 W HA -0.089 4.570 4.660 -0.002 0.000 0.289 96 W C 0.828 177.352 176.519 0.008 0.000 1.215 96 W CA 0.721 58.064 57.345 -0.004 0.000 1.297 96 W CB 0.527 29.989 29.460 0.004 0.000 1.113 96 W HN 0.044 8.313 8.180 0.345 0.118 0.551 97 G N -1.098 107.833 108.800 0.219 0.000 2.171 97 G HA2 -0.379 3.843 3.960 0.059 0.000 0.238 97 G HA3 -0.379 3.634 3.960 0.088 0.000 0.238 97 G C -1.388 173.566 174.900 0.089 0.000 1.039 97 G CA 0.072 45.236 45.100 0.106 0.000 0.759 97 G HN 0.141 8.475 8.290 0.204 0.078 0.501 98 S N -0.642 115.127 115.700 0.114 0.000 2.536 98 S HA 0.187 4.604 4.470 -0.089 0.000 0.298 98 S C -1.398 173.094 174.600 -0.181 0.000 1.083 98 S CA -0.865 57.344 58.200 0.015 0.000 0.995 98 S CB 2.649 66.084 63.200 0.392 0.000 1.058 98 S HN -0.827 7.577 8.310 0.156 0.000 0.488 99 D N 2.590 122.655 120.400 -0.557 0.000 2.894 99 D HA 0.085 4.731 4.640 -0.247 -0.155 0.273 99 D C -1.301 174.690 176.300 -0.516 0.000 1.328 99 D CA -1.483 52.238 54.000 -0.465 0.000 0.845 99 D CB 0.219 40.755 40.800 -0.441 0.000 1.072 99 D HN 0.360 8.185 8.370 -0.909 0.000 0.484 100 W N -2.479 118.824 121.300 0.006 0.000 2.448 100 W HA 0.050 4.719 4.660 -0.096 -0.067 0.339 100 W C 0.372 176.851 176.519 -0.067 0.000 1.124 100 W CA -1.644 55.677 57.345 -0.040 0.000 1.262 100 W CB 1.149 30.626 29.460 0.029 0.000 1.251 100 W HN -0.607 7.442 8.180 -0.092 0.075 0.597 101 K N -0.744 119.662 120.400 0.009 0.000 2.228 101 K HA -0.129 4.169 4.320 -0.038 0.000 0.202 101 K C 0.395 176.964 176.600 -0.053 0.000 1.051 101 K CA 1.986 58.196 56.287 -0.127 0.000 0.960 101 K CB 0.628 32.892 32.500 -0.394 0.000 0.743 101 K HN 0.185 8.396 8.250 -0.065 0.000 0.458 102 G N -5.270 103.545 108.800 0.025 0.000 2.619 102 G HA2 0.294 4.217 3.960 -0.063 0.000 0.146 102 G HA3 0.294 4.498 3.960 -0.019 -0.255 0.146 102 G C -2.625 172.358 174.900 0.138 0.000 1.192 102 G CA 0.474 45.594 45.100 0.034 0.000 1.063 102 G HN -0.917 7.338 8.290 -0.022 0.022 0.538 103 Q N -1.194 118.506 119.800 -0.168 0.000 2.371 103 Q HA 0.237 4.718 4.340 0.047 -0.113 0.244 103 Q C -1.775 174.109 176.000 -0.194 0.000 0.882 103 Q CA -0.753 54.978 55.803 -0.120 0.000 0.866 103 Q CB 4.109 32.856 28.738 0.015 0.000 1.399 103 Q HN -0.192 7.764 8.270 -0.524 0.000 0.432 104 A N 6.611 129.426 122.820 -0.009 0.000 2.343 104 A HA 0.233 4.773 4.320 0.069 -0.179 0.305 104 A C -1.463 176.376 177.584 0.425 0.000 1.308 104 A CA -0.841 51.249 52.037 0.089 0.000 0.949 104 A CB 0.123 19.073 19.000 -0.085 0.000 1.148 104 A HN 0.460 8.634 8.150 0.040 0.000 0.545 105 Q N 2.893 123.013 119.800 0.532 0.000 2.387 105 Q HA 0.763 5.626 4.340 0.605 -0.160 0.273 105 Q C -0.553 175.662 176.000 0.358 0.000 1.089 105 Q CA -2.587 53.505 55.803 0.482 0.000 0.824 105 Q CB 3.813 32.696 28.738 0.242 0.000 1.367 105 Q HN 0.179 8.681 8.270 0.542 0.093 0.443 106 K N 2.634 123.010 120.400 -0.040 0.000 2.300 106 K HA 0.260 4.492 4.320 -0.146 0.000 0.264 106 K C -0.929 175.624 176.600 -0.078 0.000 1.083 106 K CA -1.173 54.934 56.287 -0.300 0.000 0.958 106 K CB 0.609 32.539 32.500 -0.950 0.000 1.318 106 K HN -0.343 7.875 8.250 -0.053 0.000 0.448 107 W N 2.625 123.882 121.300 -0.072 0.000 2.193 107 W HA -0.199 4.720 4.660 0.245 -0.112 0.338 107 W C -0.184 176.380 176.519 0.076 0.000 1.310 107 W CA 0.054 57.458 57.345 0.099 0.000 1.243 107 W CB 0.076 29.562 29.460 0.043 0.000 1.165 107 W HN -0.204 8.315 8.180 0.565 0.000 0.566 108 F N -0.892 119.381 119.950 0.538 0.000 2.540 108 F HA 0.168 4.884 4.527 0.315 0.000 0.317 108 F C -1.325 174.591 175.800 0.192 0.000 1.104 108 F CA -1.109 57.093 58.000 0.337 0.000 0.913 108 F CB 3.491 42.611 39.000 0.201 0.000 1.170 108 F HN 0.880 9.528 8.300 0.755 0.105 0.450 109 L N 1.382 122.238 121.223 -0.611 0.000 2.453 109 L HA 0.746 5.145 4.340 -0.240 -0.204 0.261 109 L C -1.404 175.270 176.870 -0.327 0.000 1.179 109 L CA -0.459 53.929 54.840 -0.752 0.000 0.813 109 L CB 1.909 43.002 42.059 -1.610 0.000 1.110 109 L HN 0.516 8.076 8.230 -0.920 0.118 0.466 110 F N 1.293 121.139 119.950 -0.174 0.000 2.588 110 F HA 0.464 5.049 4.527 -0.126 -0.134 0.314 110 F C -1.968 173.813 175.800 -0.032 0.000 1.134 110 F CA -1.213 56.736 58.000 -0.086 0.000 0.961 110 F CB 4.628 43.617 39.000 -0.018 0.000 1.239 110 F HN 0.915 9.236 8.300 0.129 0.056 0.448 111 K N 3.403 123.851 120.400 0.081 0.000 2.262 111 K HA 0.322 4.696 4.320 0.089 0.000 0.282 111 K C -1.045 175.661 176.600 0.177 0.000 1.066 111 K CA -1.204 55.130 56.287 0.080 0.000 0.901 111 K CB 1.868 34.356 32.500 -0.021 0.000 1.089 111 K HN 1.225 9.328 8.250 -0.020 0.135 0.476 112 F N 9.713 129.677 119.950 0.024 0.000 2.541 112 F HA 0.029 4.739 4.527 0.050 -0.153 0.378 112 F C -0.309 175.488 175.800 -0.005 0.000 1.068 112 F CA -0.127 57.890 58.000 0.028 0.000 1.199 112 F CB 0.544 39.572 39.000 0.048 0.000 1.091 112 F HN 0.130 8.598 8.300 0.281 0.000 0.555 113 T N 3.123 117.435 114.554 -0.404 0.000 3.355 113 T HA 0.198 4.385 4.350 -0.271 0.000 0.276 113 T C -1.409 172.978 174.700 -0.522 0.000 1.003 113 T CA -1.086 60.801 62.100 -0.356 0.000 0.943 113 T CB 1.627 70.389 68.868 -0.176 0.000 1.158 113 T HN 0.791 8.650 8.240 -0.405 0.138 0.513 114 G N 0.171 108.343 108.800 -1.047 0.000 3.195 114 G HA2 0.324 4.042 3.960 -0.404 0.000 0.217 114 G HA3 0.324 3.821 3.960 -0.772 0.000 0.217 114 G C -2.239 172.341 174.900 -0.533 0.000 1.166 114 G CA -0.453 44.195 45.100 -0.754 0.000 0.812 114 G HN -0.311 6.848 8.290 -1.779 0.064 0.617 115 Q N -1.467 118.242 119.800 -0.152 0.000 2.413 115 Q HA 0.331 4.806 4.340 0.224 0.000 0.276 115 Q C -0.665 175.600 176.000 0.442 0.000 1.099 115 Q CA -2.152 53.761 55.803 0.182 0.000 0.814 115 Q CB 2.792 31.598 28.738 0.113 0.000 1.379 115 Q HN 0.026 8.226 8.270 -0.118 0.000 0.436 116 D N 2.223 122.886 120.400 0.439 0.000 2.322 116 D HA -0.340 4.446 4.640 0.243 0.000 0.210 116 D C 0.632 177.135 176.300 0.337 0.000 0.983 116 D CA 2.888 57.111 54.000 0.372 0.000 0.902 116 D CB -0.124 40.953 40.800 0.461 0.000 0.905 116 D HN 0.571 9.176 8.370 0.391 0.000 0.483 117 Q N -3.912 116.054 119.800 0.277 0.000 2.311 117 Q HA -0.184 4.298 4.340 0.237 0.000 0.203 117 Q C 1.289 177.404 176.000 0.192 0.000 0.954 117 Q CA 1.480 57.413 55.803 0.217 0.000 0.885 117 Q CB -0.241 28.591 28.738 0.156 0.000 0.963 117 Q HN -0.155 8.195 8.270 0.259 0.075 0.471 118 E N -0.908 119.421 120.200 0.215 0.000 2.216 118 E HA -0.148 4.275 4.350 0.121 0.000 0.192 118 E C -0.411 176.282 176.600 0.155 0.000 0.988 118 E CA 0.677 57.183 56.400 0.176 0.000 0.834 118 E CB 0.589 30.399 29.700 0.184 0.000 0.772 118 E HN 0.087 8.441 8.360 0.273 0.170 0.479 119 I N -0.516 120.142 120.570 0.146 0.000 2.574 119 I HA -0.297 3.826 4.170 -0.079 0.000 0.291 119 I C -1.066 175.141 176.117 0.150 0.000 1.131 119 I CA 1.023 62.326 61.300 0.005 0.000 1.352 119 I CB -1.274 36.542 38.000 -0.305 0.000 1.431 119 I HN -1.011 7.189 8.210 0.206 0.133 0.543 120 N N 6.847 125.614 118.700 0.113 0.000 2.626 120 N HA 0.156 5.021 4.740 0.209 0.000 0.242 120 N C -0.340 175.269 175.510 0.165 0.000 1.005 120 N CA -1.680 51.462 53.050 0.152 0.000 0.905 120 N CB 1.497 40.042 38.487 0.097 0.000 1.128 120 N HN 0.046 8.452 8.380 0.043 0.000 0.512 121 L N 3.478 124.865 121.223 0.273 0.000 2.261 121 L HA -0.295 4.277 4.340 0.386 0.000 0.216 121 L C 1.784 178.757 176.870 0.171 0.000 1.114 121 L CA 2.404 57.442 54.840 0.329 0.000 0.777 121 L CB -0.077 42.255 42.059 0.454 0.000 0.910 121 L HN 0.468 8.901 8.230 0.339 0.000 0.440 122 L N -3.939 117.353 121.223 0.115 0.000 1.976 122 L HA -0.306 4.048 4.340 0.024 0.000 0.209 122 L C 0.756 177.634 176.870 0.015 0.000 1.071 122 L CA 2.032 56.900 54.840 0.046 0.000 0.746 122 L CB 0.316 42.402 42.059 0.044 0.000 0.890 122 L HN -0.399 7.875 8.230 0.137 0.038 0.432 123 G N -4.438 104.377 108.800 0.025 0.000 2.369 123 G HA2 -0.182 3.809 3.960 -0.002 0.000 0.307 123 G HA3 -0.182 3.785 3.960 -0.019 -0.019 0.307 123 G C -2.011 172.889 174.900 -0.001 0.000 1.327 123 G CA -0.568 44.532 45.100 -0.001 0.000 0.963 123 G HN -0.195 8.576 8.290 0.047 -0.453 0.590 124 D N -1.548 118.843 120.400 -0.015 0.000 2.676 124 D HA -0.059 4.579 4.640 -0.003 0.000 0.239 124 D C 1.232 177.524 176.300 -0.013 0.000 1.213 124 D CA -1.178 52.814 54.000 -0.013 0.000 0.835 124 D CB -1.782 39.004 40.800 -0.023 0.000 1.009 124 D HN -0.181 8.173 8.370 -0.026 0.000 0.479 125 G N -1.641 107.153 108.800 -0.011 0.000 2.198 125 G HA2 -0.450 3.504 3.960 -0.011 0.000 0.260 125 G HA3 -0.450 3.505 3.960 -0.009 0.000 0.260 125 G C -0.546 174.342 174.900 -0.021 0.000 1.025 125 G CA 0.604 45.697 45.100 -0.012 0.000 0.769 125 G HN 0.214 8.377 8.290 -0.007 0.122 0.507 126 S N -0.718 114.965 115.700 -0.029 0.000 2.694 126 S HA -0.032 4.419 4.470 -0.032 0.000 0.225 126 S C 0.209 174.782 174.600 -0.045 0.000 1.012 126 S CA 0.491 58.670 58.200 -0.036 0.000 0.896 126 S CB 1.311 64.487 63.200 -0.041 0.000 0.838 126 S HN 0.058 8.326 8.310 -0.029 0.024 0.604 127 E N 0.963 121.130 120.200 -0.055 0.000 2.299 127 E HA 0.357 4.667 4.350 -0.067 0.000 0.260 127 E C -1.152 175.407 176.600 -0.068 0.000 0.944 127 E CA -1.465 54.893 56.400 -0.070 0.000 0.815 127 E CB 1.517 31.161 29.700 -0.094 0.000 1.252 127 E HN -0.021 8.307 8.360 -0.053 0.000 0.418 128 K N 0.442 120.796 120.400 -0.076 0.000 2.380 128 K HA -0.050 4.239 4.320 -0.052 0.000 0.267 128 K C -0.978 175.571 176.600 -0.084 0.000 0.990 128 K CA -0.703 55.542 56.287 -0.069 0.000 0.946 128 K CB -0.798 31.661 32.500 -0.068 0.000 0.937 128 K HN 0.172 8.372 8.250 -0.084 0.000 0.491 129 P HA -0.112 4.495 4.420 -0.071 -0.229 0.273 129 P C -0.930 176.273 177.300 -0.161 0.000 1.248 129 P CA 0.171 63.221 63.100 -0.083 0.000 0.817 129 P CB 0.399 32.073 31.700 -0.043 0.000 0.995 130 E N -4.340 115.706 120.200 -0.257 0.000 2.926 130 E HA 0.138 4.304 4.350 -0.306 0.000 0.232 130 E C -0.701 175.598 176.600 -0.501 0.000 1.095 130 E CA 0.720 56.825 56.400 -0.492 0.000 1.755 130 E CB 3.224 32.396 29.700 -0.880 0.000 2.411 130 E HN 0.309 8.557 8.360 -0.186 0.000 1.046 131 F N -3.397 116.587 119.950 0.057 0.000 2.523 131 F HA 0.513 5.156 4.527 -0.009 -0.121 0.329 131 F C 0.465 176.275 175.800 0.016 0.000 1.061 131 F CA -1.272 56.750 58.000 0.036 0.000 0.967 131 F CB 2.350 41.413 39.000 0.104 0.000 1.218 131 F HN -0.939 7.198 8.300 -0.272 0.000 0.480 132 G N -1.822 107.066 108.800 0.148 0.000 2.944 132 G HA2 0.079 4.080 3.960 0.067 0.000 0.223 132 G HA3 0.079 4.031 3.960 -0.014 0.000 0.223 132 G C -1.180 173.712 174.900 -0.014 0.000 1.071 132 G CA 0.139 45.264 45.100 0.042 0.000 0.806 132 G HN -0.022 8.338 8.290 0.117 0.000 0.538 133 E N -1.972 118.202 120.200 -0.044 0.000 2.454 133 E HA 0.395 4.574 4.350 -0.284 0.000 0.279 133 E C -1.894 174.692 176.600 -0.023 0.000 1.029 133 E CA -1.421 54.875 56.400 -0.174 0.000 0.831 133 E CB 3.628 33.197 29.700 -0.219 0.000 1.405 133 E HN -0.677 7.681 8.360 -0.002 0.000 0.463 134 W N -2.593 118.711 121.300 0.007 0.000 3.248 134 W HA 0.778 5.603 4.660 0.031 -0.146 0.311 134 W C -2.162 174.159 176.519 -0.331 0.000 1.258 134 W CA -1.356 55.861 57.345 -0.212 0.000 1.191 134 W CB 3.305 32.321 29.460 -0.740 0.000 1.389 134 W HN 0.085 7.896 8.180 -0.615 0.000 0.561 135 S N -1.016 114.576 115.700 -0.180 0.000 2.550 135 S HA 0.336 4.723 4.470 -0.139 0.000 0.270 135 S C -2.386 171.918 174.600 -0.494 0.000 1.145 135 S CA -0.931 57.072 58.200 -0.329 0.000 0.852 135 S CB 2.720 65.636 63.200 -0.472 0.000 1.119 135 S HN 0.922 8.929 8.310 -0.307 0.119 0.465 136 W N 1.843 123.093 121.300 -0.083 0.000 2.322 136 W HA 0.017 4.754 4.660 -0.110 -0.143 0.307 136 W C -0.572 175.879 176.519 -0.113 0.000 1.220 136 W CA -0.846 56.447 57.345 -0.088 0.000 1.210 136 W CB 0.622 30.069 29.460 -0.023 0.000 1.223 136 W HN 0.344 8.538 8.180 0.024 0.000 0.511 137 V N -2.945 117.058 119.914 0.149 0.000 3.007 137 V HA 0.554 4.688 4.120 0.024 0.000 0.311 137 V C -0.877 175.265 176.094 0.079 0.000 1.120 137 V CA -2.929 59.394 62.300 0.038 0.000 0.980 137 V CB 3.626 35.397 31.823 -0.086 0.000 1.033 137 V HN 0.006 8.328 8.190 0.220 0.000 0.429 138 T N -0.462 114.117 114.554 0.041 0.000 2.856 138 T HA 0.281 4.669 4.350 0.065 0.000 0.306 138 T C 0.212 174.938 174.700 0.043 0.000 1.062 138 T CA -2.179 59.947 62.100 0.045 0.000 1.083 138 T CB 0.035 68.916 68.868 0.021 0.000 0.984 138 T HN 0.266 8.515 8.240 0.015 0.000 0.542 139 P HA -0.161 4.293 4.420 0.057 0.000 0.223 139 P C 0.092 177.401 177.300 0.016 0.000 1.144 139 P CA 2.284 65.410 63.100 0.043 0.000 0.783 139 P CB 0.079 31.806 31.700 0.044 0.000 0.771 140 E N -3.567 116.636 120.200 0.007 0.000 2.216 140 E HA -0.059 4.284 4.350 -0.012 0.000 0.192 140 E C 2.422 179.010 176.600 -0.019 0.000 0.973 140 E CA 1.801 58.196 56.400 -0.009 0.000 0.851 140 E CB 0.284 29.978 29.700 -0.010 0.000 0.804 140 E HN -0.670 7.637 8.360 0.012 0.060 0.477 141 Q N 0.007 119.795 119.800 -0.021 0.000 2.020 141 Q HA -0.229 4.081 4.340 -0.050 0.000 0.198 141 Q C 3.091 179.058 176.000 -0.055 0.000 0.974 141 Q CA 2.963 58.739 55.803 -0.046 0.000 0.829 141 Q CB 0.290 28.994 28.738 -0.058 0.000 0.894 141 Q HN -0.410 7.748 8.270 -0.009 0.107 0.433 142 L N 0.774 121.981 121.223 -0.028 0.000 2.129 142 L HA -0.318 3.996 4.340 -0.044 0.000 0.212 142 L C 1.719 178.592 176.870 0.005 0.000 1.087 142 L CA 2.731 57.569 54.840 -0.002 0.000 0.757 142 L CB -0.698 41.399 42.059 0.063 0.000 0.896 142 L HN 0.499 8.724 8.230 -0.009 0.000 0.434 143 I N -3.166 117.398 120.570 -0.009 0.000 2.493 143 I HA -0.340 3.804 4.170 -0.043 0.000 0.254 143 I C 1.639 177.717 176.117 -0.065 0.000 1.160 143 I CA 2.116 63.393 61.300 -0.038 0.000 1.445 143 I CB -1.385 36.595 38.000 -0.034 0.000 1.086 143 I HN -0.469 7.612 8.210 -0.007 0.125 0.433 144 D N -1.250 119.117 120.400 -0.055 0.000 2.289 144 D HA -0.119 4.487 4.640 -0.058 0.000 0.207 144 D C 1.613 177.881 176.300 -0.054 0.000 0.966 144 D CA 2.349 56.315 54.000 -0.057 0.000 0.868 144 D CB 0.660 41.429 40.800 -0.052 0.000 0.943 144 D HN -0.065 8.098 8.370 -0.049 0.177 0.514 145 L N -2.696 118.495 121.223 -0.052 0.000 2.162 145 L HA -0.032 4.323 4.340 0.025 0.000 0.205 145 L C 0.906 177.770 176.870 -0.011 0.000 1.086 145 L CA 1.409 56.247 54.840 -0.003 0.000 0.778 145 L CB 0.394 42.442 42.059 -0.019 0.000 0.928 145 L HN -0.696 7.332 8.230 -0.057 0.168 0.446 146 T N 0.865 115.361 114.554 -0.097 0.000 2.791 146 T HA -0.238 3.957 4.350 -0.258 0.000 0.323 146 T C -0.605 173.918 174.700 -0.295 0.000 1.082 146 T CA 1.951 63.889 62.100 -0.269 0.000 1.084 146 T CB 0.802 69.396 68.868 -0.458 0.000 0.992 146 T HN -0.437 7.755 8.240 -0.079 0.000 0.547 147 V N 1.025 120.656 119.914 -0.471 0.000 2.997 147 V HA 0.033 3.952 4.120 -0.335 0.000 0.311 147 V C 1.169 176.968 176.094 -0.493 0.000 1.066 147 V CA -1.584 60.395 62.300 -0.535 0.000 1.039 147 V CB 2.101 33.345 31.823 -0.964 0.000 1.081 147 V HN 0.116 7.952 8.190 -0.591 0.000 0.467 148 E N 4.482 124.488 120.200 -0.324 0.000 2.209 148 E HA -0.202 4.063 4.350 -0.141 0.000 0.196 148 E C 0.602 177.145 176.600 -0.096 0.000 0.993 148 E CA 3.020 59.327 56.400 -0.155 0.000 0.819 148 E CB -0.184 29.492 29.700 -0.040 0.000 0.745 148 E HN 0.585 8.782 8.360 -0.271 0.000 0.477 149 F N -7.876 112.058 119.950 -0.027 0.000 2.732 149 F HA 0.205 4.728 4.527 -0.006 0.000 0.303 149 F C -0.935 174.847 175.800 -0.031 0.000 1.110 149 F CA -1.640 56.356 58.000 -0.006 0.000 1.355 149 F CB -1.030 37.993 39.000 0.037 0.000 1.081 149 F HN -0.508 7.406 8.300 -0.592 0.030 0.565 150 K N -1.851 118.383 120.400 -0.278 0.000 2.586 150 K HA 0.058 4.322 4.320 -0.094 0.000 0.198 150 K C 0.858 177.173 176.600 -0.475 0.000 1.170 150 K CA -0.195 55.890 56.287 -0.337 0.000 1.069 150 K CB 1.031 33.198 32.500 -0.555 0.000 0.944 150 K HN -0.060 7.722 8.250 -0.451 0.197 0.572 151 K N 1.569 121.784 120.400 -0.308 0.000 1.980 151 K HA -0.090 4.049 4.320 -0.303 0.000 0.208 151 K C -0.569 175.958 176.600 -0.122 0.000 1.043 151 K CA 5.942 62.091 56.287 -0.230 0.000 0.938 151 K CB -2.110 30.293 32.500 -0.161 0.000 0.724 151 K HN -0.454 7.649 8.250 -0.245 0.000 0.438 152 P HA -0.199 4.180 4.420 -0.069 0.000 0.215 152 P C 1.173 178.432 177.300 -0.068 0.000 1.157 152 P CA 3.012 66.074 63.100 -0.063 0.000 0.874 152 P CB -0.747 30.929 31.700 -0.040 0.000 0.790 153 V N -3.940 115.959 119.914 -0.025 0.000 2.568 153 V HA -0.315 3.786 4.120 -0.032 0.000 0.253 153 V C 2.029 178.000 176.094 -0.205 0.000 1.072 153 V CA 3.271 65.559 62.300 -0.019 0.000 1.084 153 V CB -1.186 30.711 31.823 0.124 0.000 0.676 153 V HN 0.123 8.309 8.190 -0.008 0.000 0.469 154 Y N -0.694 119.336 120.300 -0.450 0.000 2.266 154 Y HA -0.189 3.793 4.550 -0.948 0.000 0.294 154 Y C 1.891 177.542 175.900 -0.414 0.000 1.127 154 Y CA 1.440 59.197 58.100 -0.571 0.000 1.140 154 Y CB -0.343 37.884 38.460 -0.389 0.000 1.071 154 Y HN -0.466 7.676 8.280 0.048 0.167 0.525 155 K N 0.463 120.807 120.400 -0.094 0.000 2.173 155 K HA -0.465 3.802 4.320 -0.088 0.000 0.207 155 K C 2.256 178.762 176.600 -0.157 0.000 1.046 155 K CA 4.317 60.540 56.287 -0.106 0.000 0.929 155 K CB -0.333 32.123 32.500 -0.075 0.000 0.720 155 K HN 0.636 8.741 8.250 -0.049 0.116 0.453 156 E N -1.253 118.834 120.200 -0.188 0.000 2.051 156 E HA -0.264 4.024 4.350 -0.104 0.000 0.192 156 E C 2.179 178.597 176.600 -0.304 0.000 0.991 156 E CA 3.665 59.962 56.400 -0.172 0.000 0.799 156 E CB -0.276 29.338 29.700 -0.145 0.000 0.748 156 E HN -0.218 8.011 8.360 -0.183 0.022 0.449 157 V N -0.462 119.143 119.914 -0.516 0.000 2.287 157 V HA -0.483 3.056 4.120 -0.968 0.000 0.248 157 V C 1.855 177.381 176.094 -0.946 0.000 1.053 157 V CA 4.324 66.105 62.300 -0.865 0.000 1.027 157 V CB -0.235 31.049 31.823 -0.897 0.000 0.646 157 V HN -0.762 7.024 8.190 -0.526 0.088 0.447 158 L N -2.461 118.499 121.223 -0.438 0.000 2.017 158 L HA -0.482 3.834 4.340 -0.039 0.000 0.208 158 L C 2.206 179.004 176.870 -0.120 0.000 1.073 158 L CA 2.972 57.712 54.840 -0.168 0.000 0.745 158 L CB -0.632 41.386 42.059 -0.067 0.000 0.894 158 L HN -0.033 7.970 8.230 -0.379 0.000 0.432 159 S N -0.508 115.107 115.700 -0.141 0.000 2.365 159 S HA -0.339 4.112 4.470 -0.031 0.000 0.225 159 S C 2.858 177.427 174.600 -0.053 0.000 1.039 159 S CA 3.316 61.473 58.200 -0.070 0.000 1.033 159 S CB -0.144 63.022 63.200 -0.057 0.000 0.887 159 S HN 0.249 8.337 8.310 -0.172 0.120 0.447 160 V N 0.334 120.155 119.914 -0.156 0.000 2.759 160 V HA -0.262 3.850 4.120 -0.013 0.000 0.256 160 V C -0.038 176.211 176.094 0.258 0.000 1.080 160 V CA 2.216 64.473 62.300 -0.071 0.000 1.101 160 V CB -0.424 31.253 31.823 -0.243 0.000 0.698 160 V HN 0.210 8.226 8.190 -0.288 0.001 0.477 161 F N -6.466 113.518 119.950 0.058 0.000 2.664 161 F HA 0.158 4.843 4.527 0.263 0.000 0.303 161 F C 0.959 176.829 175.800 0.118 0.000 1.092 161 F CA -3.206 54.880 58.000 0.142 0.000 1.305 161 F CB -1.359 37.706 39.000 0.108 0.000 1.054 161 F HN -0.803 7.261 8.300 -0.113 0.168 0.565 162 A N 1.589 124.529 122.820 0.199 0.000 1.873 162 A HA -0.149 4.380 4.320 0.104 -0.147 0.218 162 A C -0.123 177.494 177.584 0.055 0.000 1.193 162 A CA 4.116 56.213 52.037 0.099 0.000 0.629 162 A CB -2.503 16.522 19.000 0.041 0.000 0.826 162 A HN -0.476 7.566 8.150 0.148 0.197 0.447 163 P HA -0.212 4.144 4.420 -0.106 0.000 0.220 163 P C 0.044 177.205 177.300 -0.232 0.000 1.144 163 P CA 2.247 65.253 63.100 -0.158 0.000 0.800 163 P CB -0.602 30.939 31.700 -0.264 0.000 0.772 164 H N -5.176 113.919 119.070 0.042 0.000 2.547 164 H HA 0.090 4.645 4.556 -0.002 0.000 0.272 164 H C -0.457 174.888 175.328 0.028 0.000 0.971 164 H CA 1.219 57.278 56.048 0.018 0.000 1.245 164 H CB 1.990 31.747 29.762 -0.008 0.000 1.440 164 H HN -0.273 7.889 8.280 0.079 0.165 0.540 165 L N 0.000 121.312 121.223 0.149 0.000 2.949 165 L HA 0.000 4.383 4.340 0.072 0.000 0.249 165 L CA 0.000 54.902 54.840 0.103 0.000 0.813 165 L CB 0.000 42.136 42.059 0.129 0.000 0.961 165 L HN 0.000 8.185 8.230 0.154 0.138 0.502