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 2kk6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MKPLAEQDWY HGAIPRIEAQ ELLKKQGDFL VRESHGKPGE DATA SEQUENCE YVLSVYSDGQ RRHFIIQYVD NMYRFEGTGF SNIPQLIDHH YTTKQVITKK DATA SEQUENCE SGVVLLNPIP KDKKWI 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 4.508 4.480 0.046 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 G N -0.105 108.692 108.800 -0.004 0.000 2.327 2 G HA2 -0.056 3.858 3.960 -0.077 0.000 0.291 2 G HA3 -0.056 3.961 3.960 0.094 0.000 0.291 2 G C -1.254 173.666 174.900 0.032 0.000 1.290 2 G CA -0.034 45.073 45.100 0.011 0.000 0.857 2 G HN -0.151 8.098 8.290 -0.068 0.000 0.520 3 H N -1.326 117.772 119.070 0.047 0.000 2.489 3 H HA -0.160 4.402 4.556 0.010 0.000 0.293 3 H C 0.283 175.543 175.328 -0.114 0.000 1.066 3 H CA 1.582 57.601 56.048 -0.049 0.000 1.305 3 H CB 0.665 30.311 29.762 -0.193 0.000 1.386 3 H HN 0.296 8.742 8.280 0.278 0.000 0.551 4 H N -4.093 115.203 119.070 0.376 0.000 3.024 4 H HA 0.175 4.776 4.556 0.075 0.000 0.305 4 H C -0.407 175.158 175.328 0.394 0.000 1.506 4 H CA -0.712 55.502 56.048 0.276 0.000 1.324 4 H CB 2.311 32.266 29.762 0.322 0.000 1.925 4 H HN -0.516 7.949 8.280 0.360 0.031 0.661 5 H N -2.013 117.175 119.070 0.196 0.000 2.862 5 H HA -0.306 4.323 4.556 0.121 0.000 0.290 5 H C -1.349 174.102 175.328 0.206 0.000 1.211 5 H CA 0.624 56.770 56.048 0.164 0.000 1.140 5 H CB -1.965 27.900 29.762 0.171 0.000 1.341 5 H HN 0.408 8.886 8.280 0.330 0.000 0.392 6 H N -3.531 115.666 119.070 0.212 0.000 2.917 6 H HA 0.245 4.908 4.556 0.179 0.000 0.279 6 H C -1.238 174.196 175.328 0.177 0.000 1.211 6 H CA -1.457 54.694 56.048 0.171 0.000 1.534 6 H CB -0.225 29.609 29.762 0.121 0.000 1.581 6 H HN -0.372 7.775 8.280 -0.177 0.027 0.510 7 H N 7.033 126.170 119.070 0.112 0.000 3.008 7 H HA 0.032 4.614 4.556 0.044 0.000 0.268 7 H C -0.655 174.763 175.328 0.151 0.000 1.323 7 H CA -0.911 55.187 56.048 0.084 0.000 1.401 7 H CB -0.533 29.256 29.762 0.045 0.000 1.556 7 H HN 0.203 8.662 8.280 0.299 0.000 0.502 8 H N 6.841 125.945 119.070 0.057 0.000 3.086 8 H HA -0.003 4.649 4.556 0.159 0.000 0.265 8 H C -0.883 174.511 175.328 0.110 0.000 1.092 8 H CA 0.415 56.529 56.048 0.109 0.000 1.487 8 H CB -0.426 29.394 29.762 0.096 0.000 1.514 8 H HN 0.267 8.637 8.280 0.150 0.000 0.497 9 S N 2.233 117.854 115.700 -0.132 0.000 2.656 9 S HA 0.049 4.401 4.470 -0.197 0.000 0.265 9 S C -0.341 174.335 174.600 0.126 0.000 1.132 9 S CA -0.335 57.842 58.200 -0.038 0.000 0.819 9 S CB 0.497 63.778 63.200 0.136 0.000 1.119 9 S HN 0.356 8.657 8.310 -0.014 0.000 0.476 10 H N 0.382 119.430 119.070 -0.037 0.000 2.320 10 H HA 0.218 4.776 4.556 0.003 0.000 0.309 10 H C -0.327 175.024 175.328 0.038 0.000 1.057 10 H CA 0.713 56.763 56.048 0.004 0.000 1.374 10 H CB 0.767 30.534 29.762 0.008 0.000 1.421 10 H HN 0.303 8.710 8.280 0.213 0.000 0.532 11 M N -5.157 114.554 119.600 0.184 0.000 3.196 11 M HA 0.203 4.741 4.480 0.096 0.000 0.279 11 M C -2.275 174.074 176.300 0.082 0.000 1.173 11 M CA -0.825 54.545 55.300 0.117 0.000 0.820 11 M CB 1.520 34.192 32.600 0.121 0.000 1.621 11 M HN -0.408 7.993 8.290 0.185 0.000 0.521 12 K N 0.954 121.386 120.400 0.053 0.000 2.138 12 K HA 0.492 4.825 4.320 0.022 0.000 0.263 12 K C -1.872 174.722 176.600 -0.009 0.000 0.965 12 K CA -3.126 53.170 56.287 0.015 0.000 0.868 12 K CB 0.582 33.072 32.500 -0.018 0.000 1.083 12 K HN 0.110 8.397 8.250 0.061 0.000 0.443 13 P HA 0.101 4.493 4.420 -0.046 0.000 0.271 13 P C 0.138 177.345 177.300 -0.154 0.000 1.233 13 P CA -0.879 62.180 63.100 -0.068 0.000 0.789 13 P CB 1.010 32.674 31.700 -0.059 0.000 0.951 14 L N -0.148 120.943 121.223 -0.221 0.000 2.051 14 L HA -0.470 3.593 4.340 -0.461 0.000 0.214 14 L C 1.250 177.820 176.870 -0.500 0.000 1.076 14 L CA 2.986 57.559 54.840 -0.444 0.000 0.758 14 L CB -0.536 41.205 42.059 -0.531 0.000 0.890 14 L HN 0.228 8.354 8.230 -0.173 0.000 0.433 15 A N -4.470 118.184 122.820 -0.275 0.000 1.908 15 A HA -0.306 4.075 4.320 0.101 0.000 0.218 15 A C 1.942 179.511 177.584 -0.024 0.000 1.181 15 A CA 2.643 54.649 52.037 -0.052 0.000 0.627 15 A CB -0.621 18.372 19.000 -0.011 0.000 0.818 15 A HN 0.074 8.082 8.150 -0.226 0.006 0.445 16 E N -3.483 116.659 120.200 -0.096 0.000 2.427 16 E HA -0.191 4.119 4.350 -0.067 0.000 0.196 16 E C 0.370 176.866 176.600 -0.173 0.000 1.028 16 E CA 0.394 56.737 56.400 -0.096 0.000 0.864 16 E CB -0.106 29.553 29.700 -0.067 0.000 0.813 16 E HN -0.533 7.675 8.360 -0.113 0.084 0.514 17 Q N -0.577 119.039 119.800 -0.307 0.000 2.247 17 Q HA -0.147 3.936 4.340 -0.429 0.000 0.288 17 Q C 0.598 176.276 176.000 -0.536 0.000 1.079 17 Q CA 0.379 55.824 55.803 -0.596 0.000 0.932 17 Q CB -0.373 27.597 28.738 -1.280 0.000 1.133 17 Q HN -0.686 7.241 8.270 -0.305 0.160 0.377 18 D N 3.331 123.501 120.400 -0.383 0.000 2.144 18 D HA -0.299 4.192 4.640 -0.248 0.000 0.200 18 D C 0.208 176.406 176.300 -0.169 0.000 0.978 18 D CA 2.759 56.614 54.000 -0.243 0.000 0.833 18 D CB -0.722 39.998 40.800 -0.132 0.000 0.961 18 D HN 0.243 8.428 8.370 -0.309 0.000 0.470 19 W N -7.031 114.280 121.300 0.020 0.000 2.465 19 W HA -0.195 4.717 4.660 0.105 -0.189 0.268 19 W C -0.582 176.121 176.519 0.308 0.000 1.242 19 W CA -1.085 56.313 57.345 0.089 0.000 1.248 19 W CB -0.702 28.722 29.460 -0.061 0.000 1.118 19 W HN -0.557 7.449 8.180 -0.289 0.000 0.587 20 Y N 2.261 122.394 120.300 -0.279 0.000 2.600 20 Y HA 0.291 5.195 4.550 0.200 -0.234 0.351 20 Y C -0.591 175.318 175.900 0.015 0.000 1.042 20 Y CA -1.499 56.527 58.100 -0.123 0.000 1.333 20 Y CB -0.698 37.459 38.460 -0.506 0.000 1.172 20 Y HN -0.745 6.977 8.280 -0.675 0.153 0.517 21 H N 8.537 127.400 119.070 -0.344 0.000 2.547 21 H HA -0.038 4.382 4.556 -0.227 0.000 0.266 21 H C 0.601 175.657 175.328 -0.454 0.000 0.988 21 H CA 0.854 56.721 56.048 -0.301 0.000 1.147 21 H CB 0.747 30.424 29.762 -0.142 0.000 1.365 21 H HN -0.215 8.159 8.280 0.157 0.000 0.589 22 G N -1.554 106.741 108.800 -0.841 0.000 2.466 22 G HA2 -0.273 3.100 3.960 -0.978 0.000 0.218 22 G HA3 -0.273 3.478 3.960 -0.349 0.000 0.218 22 G C -1.635 173.064 174.900 -0.334 0.000 1.237 22 G CA -0.346 44.357 45.100 -0.661 0.000 0.954 22 G HN -0.636 6.714 8.290 -1.447 0.072 0.580 23 A N 1.260 123.998 122.820 -0.137 0.000 2.684 23 A HA 0.451 5.001 4.320 -0.063 -0.267 0.288 23 A C 0.072 177.682 177.584 0.044 0.000 1.337 23 A CA -1.252 50.764 52.037 -0.035 0.000 0.946 23 A CB -0.681 18.315 19.000 -0.008 0.000 1.093 23 A HN 0.242 8.327 8.150 -0.108 0.000 0.543 24 I N -4.563 115.995 120.570 -0.020 0.000 2.932 24 I HA 0.012 4.160 4.170 -0.036 0.000 0.295 24 I C -1.760 174.317 176.117 -0.066 0.000 1.227 24 I CA -1.752 59.527 61.300 -0.034 0.000 1.429 24 I CB -0.257 37.728 38.000 -0.025 0.000 1.339 24 I HN -0.664 7.417 8.210 -0.062 0.091 0.589 25 P HA 0.069 4.361 4.420 -0.213 0.000 0.270 25 P C 0.336 177.573 177.300 -0.105 0.000 1.223 25 P CA -0.217 62.771 63.100 -0.185 0.000 0.785 25 P CB 1.208 32.764 31.700 -0.240 0.000 0.923 26 R N 0.502 120.940 120.500 -0.104 0.000 2.091 26 R HA -0.373 3.908 4.340 -0.098 0.000 0.238 26 R C 2.141 178.402 176.300 -0.064 0.000 1.136 26 R CA 3.698 59.737 56.100 -0.103 0.000 0.959 26 R CB -0.263 29.951 30.300 -0.144 0.000 0.856 26 R HN 0.423 8.623 8.270 -0.117 0.000 0.437 27 I N -1.186 119.346 120.570 -0.063 0.000 2.091 27 I HA -0.461 3.697 4.170 -0.020 0.000 0.239 27 I C 1.456 177.560 176.117 -0.022 0.000 1.061 27 I CA 3.959 65.237 61.300 -0.036 0.000 1.317 27 I CB -0.952 37.020 38.000 -0.047 0.000 1.031 27 I HN -0.057 8.103 8.210 -0.082 0.000 0.401 28 E N -1.166 119.011 120.200 -0.039 0.000 2.171 28 E HA -0.366 3.972 4.350 -0.021 0.000 0.197 28 E C 2.278 178.864 176.600 -0.023 0.000 0.997 28 E CA 3.328 59.711 56.400 -0.028 0.000 0.810 28 E CB -0.711 28.967 29.700 -0.036 0.000 0.738 28 E HN 0.192 8.516 8.360 -0.059 0.000 0.467 29 A N -2.143 120.665 122.820 -0.020 0.000 1.929 29 A HA -0.223 4.045 4.320 -0.087 0.000 0.216 29 A C 1.507 179.122 177.584 0.052 0.000 1.176 29 A CA 2.527 54.559 52.037 -0.009 0.000 0.628 29 A CB -0.312 18.709 19.000 0.036 0.000 0.816 29 A HN -0.557 7.466 8.150 -0.024 0.112 0.444 30 Q N -3.470 116.386 119.800 0.094 0.000 2.250 30 Q HA -0.098 4.335 4.340 0.155 0.000 0.200 30 Q C 2.277 178.325 176.000 0.081 0.000 0.941 30 Q CA 2.264 58.147 55.803 0.132 0.000 0.872 30 Q CB 0.311 29.151 28.738 0.170 0.000 0.965 30 Q HN -0.517 7.699 8.270 0.066 0.094 0.480 31 E N -0.801 119.422 120.200 0.039 0.000 2.152 31 E HA -0.174 4.192 4.350 0.027 0.000 0.192 31 E C 1.499 178.098 176.600 -0.003 0.000 0.983 31 E CA 1.827 58.238 56.400 0.018 0.000 0.818 31 E CB -0.273 29.429 29.700 0.004 0.000 0.758 31 E HN -0.055 8.322 8.360 0.029 0.000 0.467 32 L N -7.354 113.865 121.223 -0.006 0.000 2.552 32 L HA 0.051 4.381 4.340 -0.017 0.000 0.227 32 L C 0.407 177.252 176.870 -0.040 0.000 1.146 32 L CA 0.495 55.324 54.840 -0.017 0.000 0.858 32 L CB -0.132 41.924 42.059 -0.004 0.000 0.969 32 L HN -0.866 7.338 8.230 -0.003 0.025 0.451 33 L N -1.523 119.677 121.223 -0.039 0.000 2.371 33 L HA -0.041 4.253 4.340 -0.076 0.000 0.272 33 L C -0.100 176.588 176.870 -0.303 0.000 1.124 33 L CA -0.144 54.643 54.840 -0.089 0.000 0.816 33 L CB 0.122 42.226 42.059 0.075 0.000 1.129 33 L HN -0.929 7.236 8.230 -0.004 0.063 0.448 34 K N 0.965 121.113 120.400 -0.419 0.000 2.585 34 K HA 0.212 4.208 4.320 -0.540 0.000 0.198 34 K C 0.007 176.242 176.600 -0.607 0.000 1.403 34 K CA 0.065 56.062 56.287 -0.485 0.000 1.021 34 K CB 2.392 34.757 32.500 -0.224 0.000 1.558 34 K HN 0.528 8.913 8.250 -0.297 -0.313 0.524 35 K N -0.057 120.139 120.400 -0.341 0.000 2.245 35 K HA 0.199 4.439 4.320 -0.132 0.000 0.234 35 K C -1.437 175.206 176.600 0.072 0.000 1.021 35 K CA -1.632 54.575 56.287 -0.133 0.000 0.898 35 K CB 2.078 34.557 32.500 -0.035 0.000 1.163 35 K HN -0.223 8.255 8.250 -0.237 -0.371 0.459 36 Q N 1.552 121.461 119.800 0.181 0.000 2.324 36 Q HA -0.254 4.573 4.340 0.363 -0.269 0.257 36 Q C 0.224 176.322 176.000 0.163 0.000 1.080 36 Q CA 0.870 56.811 55.803 0.231 0.000 0.907 36 Q CB -0.527 28.305 28.738 0.157 0.000 1.274 36 Q HN 0.087 8.432 8.270 0.124 0.000 0.434 37 G N 7.166 116.084 108.800 0.197 0.000 3.211 37 G HA2 -0.184 3.891 3.960 0.193 0.000 0.202 37 G HA3 -0.184 3.886 3.960 0.185 0.000 0.202 37 G C -1.024 174.060 174.900 0.305 0.000 1.035 37 G CA 0.033 45.260 45.100 0.212 0.000 0.846 37 G HN 0.791 9.228 8.290 0.245 0.000 0.464 38 D N 5.238 125.763 120.400 0.209 0.000 2.520 38 D HA 0.022 4.870 4.640 0.075 -0.164 0.243 38 D C -1.148 175.288 176.300 0.227 0.000 1.160 38 D CA 1.687 55.771 54.000 0.140 0.000 0.877 38 D CB -0.704 40.123 40.800 0.045 0.000 1.150 38 D HN -0.735 7.732 8.370 0.162 0.000 0.494 39 F N -1.697 118.288 119.950 0.059 0.000 2.588 39 F HA 1.067 5.862 4.527 0.047 -0.240 0.310 39 F C -2.490 173.363 175.800 0.088 0.000 1.082 39 F CA -2.657 55.375 58.000 0.053 0.000 0.929 39 F CB 3.736 42.750 39.000 0.024 0.000 1.254 39 F HN -0.310 7.842 8.300 -0.246 0.000 0.455 40 L N -3.998 117.337 121.223 0.186 0.000 2.434 40 L HA 0.680 5.283 4.340 0.288 -0.090 0.260 40 L C -2.015 175.062 176.870 0.346 0.000 0.983 40 L CA -1.363 53.586 54.840 0.182 0.000 0.820 40 L CB 4.071 45.992 42.059 -0.229 0.000 1.361 40 L HN 0.361 8.729 8.230 0.230 0.000 0.410 41 V N 1.589 121.838 119.914 0.559 0.000 2.394 41 V HA 0.335 4.887 4.120 0.488 -0.139 0.282 41 V C -0.647 175.710 176.094 0.440 0.000 1.031 41 V CA -1.040 61.617 62.300 0.595 0.000 0.881 41 V CB 0.784 33.136 31.823 0.881 0.000 0.982 41 V HN 0.338 8.976 8.190 0.747 0.000 0.451 42 R N 5.590 126.275 120.500 0.308 0.000 2.919 42 R HA 0.978 5.423 4.340 -0.048 -0.134 0.260 42 R C -1.761 174.612 176.300 0.121 0.000 1.067 42 R CA -3.044 53.124 56.100 0.114 0.000 1.003 42 R CB 3.906 34.226 30.300 0.034 0.000 1.192 42 R HN 0.797 9.264 8.270 0.329 0.000 0.488 43 E N -0.001 120.158 120.200 -0.069 0.000 2.204 43 E HA 0.310 4.575 4.350 -0.360 -0.131 0.276 43 E C -0.566 175.969 176.600 -0.109 0.000 0.974 43 E CA -2.080 54.164 56.400 -0.261 0.000 0.815 43 E CB 3.002 32.437 29.700 -0.442 0.000 1.119 43 E HN 0.375 8.549 8.360 -0.108 0.121 0.393 44 S N 3.361 119.007 115.700 -0.090 0.000 2.515 44 S HA -0.127 4.350 4.470 0.012 0.000 0.285 44 S C -0.480 174.118 174.600 -0.003 0.000 1.265 44 S CA 0.031 58.221 58.200 -0.017 0.000 1.079 44 S CB 0.469 63.666 63.200 -0.005 0.000 0.877 44 S HN 0.497 8.727 8.310 -0.133 0.000 0.493 45 H N 8.421 127.455 119.070 -0.060 0.000 3.412 45 H HA -0.225 4.295 4.556 -0.061 0.000 0.240 45 H C 0.961 176.264 175.328 -0.043 0.000 1.213 45 H CA 1.854 57.870 56.048 -0.054 0.000 1.497 45 H CB -1.069 28.663 29.762 -0.050 0.000 1.619 45 H HN 0.437 8.796 8.280 0.132 0.000 0.508 46 G N 5.368 114.031 108.800 -0.228 0.000 2.284 46 G HA2 -0.295 3.535 3.960 -0.216 0.000 0.201 46 G HA3 -0.295 3.596 3.960 -0.114 0.000 0.201 46 G C -1.193 173.655 174.900 -0.088 0.000 0.998 46 G CA -0.298 44.703 45.100 -0.165 0.000 0.651 46 G HN -0.061 8.084 8.290 -0.241 0.000 0.489 47 K N 2.805 123.164 120.400 -0.068 0.000 2.562 47 K HA 0.576 4.876 4.320 -0.033 0.000 0.206 47 K C -2.693 173.873 176.600 -0.057 0.000 1.033 47 K CA -3.758 52.505 56.287 -0.041 0.000 1.029 47 K CB 0.388 32.880 32.500 -0.013 0.000 1.393 47 K HN -0.162 7.863 8.250 -0.072 0.182 0.539 48 P HA -0.087 4.593 4.420 -0.103 -0.323 0.264 48 P C -0.469 176.825 177.300 -0.010 0.000 1.229 48 P CA 0.626 63.692 63.100 -0.056 0.000 0.780 48 P CB -0.697 30.984 31.700 -0.031 0.000 0.808 49 G N 5.320 114.109 108.800 -0.018 0.000 2.380 49 G HA2 -0.297 3.846 3.960 0.304 0.000 0.197 49 G HA3 -0.297 3.738 3.960 0.124 0.000 0.197 49 G C -1.171 173.865 174.900 0.227 0.000 1.001 49 G CA -0.168 45.024 45.100 0.152 0.000 0.668 49 G HN 0.081 8.516 8.290 -0.166 -0.245 0.483 50 E N 3.989 124.230 120.200 0.068 0.000 2.014 50 E HA 0.287 4.781 4.350 0.239 0.000 0.275 50 E C -1.785 174.858 176.600 0.072 0.000 0.997 50 E CA -1.692 54.786 56.400 0.130 0.000 0.804 50 E CB 0.497 30.245 29.700 0.080 0.000 1.090 50 E HN -0.591 7.757 8.360 -0.020 0.000 0.401 51 Y N 5.266 125.643 120.300 0.128 0.000 2.327 51 Y HA 0.350 5.163 4.550 0.175 -0.158 0.336 51 Y C -0.467 175.547 175.900 0.191 0.000 1.035 51 Y CA -0.735 57.462 58.100 0.161 0.000 1.165 51 Y CB 1.037 39.584 38.460 0.144 0.000 1.181 51 Y HN -0.039 8.591 8.280 0.583 0.000 0.494 52 V N 4.603 124.701 119.914 0.306 0.000 2.347 52 V HA 0.379 4.861 4.120 0.327 -0.166 0.280 52 V C -1.095 175.216 176.094 0.361 0.000 1.021 52 V CA -0.953 61.526 62.300 0.298 0.000 0.847 52 V CB 1.118 33.051 31.823 0.183 0.000 0.990 52 V HN 1.009 9.240 8.190 0.243 0.105 0.444 53 L N 9.493 130.985 121.223 0.447 0.000 2.290 53 L HA 0.539 5.290 4.340 0.412 -0.163 0.284 53 L C -1.541 175.512 176.870 0.305 0.000 1.078 53 L CA -1.041 54.054 54.840 0.426 0.000 0.815 53 L CB 1.597 43.950 42.059 0.489 0.000 1.162 53 L HN 1.007 9.448 8.230 0.513 0.097 0.435 54 S N 8.389 124.234 115.700 0.242 0.000 2.532 54 S HA 0.410 4.978 4.470 -0.081 -0.146 0.318 54 S C -1.756 172.886 174.600 0.070 0.000 1.083 54 S CA -0.191 58.062 58.200 0.089 0.000 1.131 54 S CB 0.469 63.775 63.200 0.176 0.000 0.973 54 S HN 0.896 9.365 8.310 0.265 0.000 0.468 55 V N 5.920 125.840 119.914 0.010 0.000 2.540 55 V HA 0.811 5.301 4.120 0.202 -0.249 0.302 55 V C -2.575 173.543 176.094 0.041 0.000 1.035 55 V CA -3.272 59.099 62.300 0.119 0.000 0.873 55 V CB 3.530 35.462 31.823 0.182 0.000 0.992 55 V HN 0.647 8.766 8.190 -0.118 0.000 0.428 56 Y N 10.390 130.688 120.300 -0.004 0.000 2.452 56 Y HA 0.457 5.140 4.550 -0.077 -0.178 0.348 56 Y C -2.044 173.857 175.900 0.002 0.000 0.985 56 Y CA -0.251 57.833 58.100 -0.027 0.000 1.214 56 Y CB 0.708 39.161 38.460 -0.011 0.000 1.136 56 Y HN 0.577 9.016 8.280 0.265 0.000 0.523 57 S N 6.120 121.713 115.700 -0.179 0.000 2.536 57 S HA 0.214 4.712 4.470 0.045 0.000 0.271 57 S C -1.250 173.252 174.600 -0.163 0.000 1.134 57 S CA -0.765 57.394 58.200 -0.069 0.000 0.897 57 S CB 1.802 65.001 63.200 -0.001 0.000 1.094 57 S HN 0.554 8.627 8.310 -0.395 0.000 0.473 58 D N 4.184 124.542 120.400 -0.070 0.000 3.012 58 D HA -0.235 4.393 4.640 -0.020 0.000 0.222 58 D C -0.332 175.898 176.300 -0.117 0.000 1.167 58 D CA 1.574 55.534 54.000 -0.066 0.000 0.854 58 D CB -0.566 40.198 40.800 -0.060 0.000 1.107 58 D HN 0.714 9.083 8.370 -0.002 0.000 0.421 59 G N -5.057 103.634 108.800 -0.182 0.000 2.199 59 G HA2 -0.411 3.566 3.960 0.029 0.000 0.254 59 G HA3 -0.411 3.508 3.960 -0.067 0.000 0.254 59 G C -1.100 173.494 174.900 -0.511 0.000 0.982 59 G CA 0.066 45.048 45.100 -0.196 0.000 0.632 59 G HN 0.053 8.218 8.290 -0.149 0.036 0.529 60 Q N 0.332 119.769 119.800 -0.605 0.000 2.297 60 Q HA 0.170 4.282 4.340 -0.381 0.000 0.268 60 Q C -1.042 174.555 176.000 -0.673 0.000 1.045 60 Q CA -1.573 53.931 55.803 -0.499 0.000 0.861 60 Q CB 2.216 30.793 28.738 -0.270 0.000 1.344 60 Q HN -0.330 7.453 8.270 -0.503 0.186 0.452 61 R N 1.643 121.894 120.500 -0.415 0.000 2.272 61 R HA -0.057 4.057 4.340 -0.377 0.000 0.334 61 R C -0.201 175.755 176.300 -0.574 0.000 1.117 61 R CA -0.097 55.761 56.100 -0.404 0.000 0.966 61 R CB -0.655 29.524 30.300 -0.200 0.000 1.049 61 R HN 0.324 8.435 8.270 -0.265 0.000 0.477 62 R N 4.236 124.410 120.500 -0.542 0.000 2.248 62 R HA 0.091 4.102 4.340 -0.548 0.000 0.337 62 R C -1.260 174.512 176.300 -0.880 0.000 1.085 62 R CA -1.794 53.929 56.100 -0.628 0.000 0.934 62 R CB -0.278 29.777 30.300 -0.408 0.000 1.034 62 R HN 0.640 8.572 8.270 -0.415 0.088 0.465 63 H N 4.890 123.611 119.070 -0.582 0.000 2.556 63 H HA 0.789 5.439 4.556 -0.247 -0.243 0.310 63 H C -0.343 174.686 175.328 -0.499 0.000 1.057 63 H CA -0.883 54.931 56.048 -0.391 0.000 1.264 63 H CB 0.766 30.430 29.762 -0.163 0.000 1.404 63 H HN 0.098 8.084 8.280 -0.490 0.000 0.462 64 F N 4.112 124.184 119.950 0.203 0.000 2.507 64 F HA 0.291 4.935 4.527 0.194 0.000 0.327 64 F C -1.202 174.786 175.800 0.313 0.000 1.068 64 F CA -1.674 56.465 58.000 0.232 0.000 0.965 64 F CB 3.311 42.430 39.000 0.198 0.000 1.192 64 F HN 0.781 9.052 8.300 0.124 0.103 0.476 65 I N -0.081 120.772 120.570 0.472 0.000 2.441 65 I HA 0.421 4.939 4.170 0.331 -0.149 0.295 65 I C -0.501 175.756 176.117 0.233 0.000 0.994 65 I CA -1.392 60.103 61.300 0.325 0.000 1.144 65 I CB 2.614 40.746 38.000 0.220 0.000 1.314 65 I HN 0.147 8.645 8.210 0.480 0.000 0.445 66 I N 6.682 127.324 120.570 0.119 0.000 2.322 66 I HA -0.020 4.049 4.170 -0.441 -0.164 0.292 66 I C -0.784 175.379 176.117 0.076 0.000 1.060 66 I CA -0.255 60.970 61.300 -0.125 0.000 1.309 66 I CB -0.424 37.475 38.000 -0.168 0.000 1.415 66 I HN 0.724 9.066 8.210 0.219 0.000 0.492 67 Q N 7.565 127.392 119.800 0.044 0.000 2.267 67 Q HA 0.140 4.565 4.340 0.143 0.000 0.255 67 Q C -1.247 174.830 176.000 0.129 0.000 0.923 67 Q CA -1.034 54.830 55.803 0.102 0.000 0.925 67 Q CB 1.501 30.277 28.738 0.063 0.000 1.195 67 Q HN 0.272 8.522 8.270 -0.034 0.000 0.417 68 Y N 6.384 126.675 120.300 -0.015 0.000 2.595 68 Y HA 0.346 4.930 4.550 -0.250 -0.184 0.336 68 Y C -0.861 174.963 175.900 -0.127 0.000 0.996 68 Y CA -0.908 57.098 58.100 -0.157 0.000 1.260 68 Y CB 0.225 38.562 38.460 -0.205 0.000 1.108 68 Y HN 0.357 8.777 8.280 0.233 0.000 0.509 69 V N 6.533 126.219 119.914 -0.379 0.000 2.789 69 V HA 0.243 4.173 4.120 -0.316 0.000 0.311 69 V C -0.993 174.874 176.094 -0.379 0.000 1.073 69 V CA -1.309 60.799 62.300 -0.320 0.000 0.921 69 V CB 3.818 35.554 31.823 -0.146 0.000 1.009 69 V HN 0.523 8.520 8.190 -0.322 0.000 0.426 70 D N 4.629 124.840 120.400 -0.315 0.000 3.012 70 D HA -0.341 4.177 4.640 -0.203 0.000 0.222 70 D C -0.974 175.124 176.300 -0.337 0.000 1.167 70 D CA 1.677 55.523 54.000 -0.257 0.000 0.854 70 D CB -1.270 39.423 40.800 -0.178 0.000 1.107 70 D HN 0.540 8.751 8.370 -0.266 0.000 0.421 71 N N -6.642 111.696 118.700 -0.602 0.000 2.776 71 N HA -0.468 3.522 4.740 -1.249 0.000 0.249 71 N C -1.718 173.487 175.510 -0.507 0.000 1.111 71 N CA 1.186 53.828 53.050 -0.680 0.000 0.711 71 N CB -0.966 37.375 38.487 -0.243 0.000 1.065 71 N HN 0.322 8.224 8.380 -0.732 0.038 0.556 72 M N -3.651 115.599 119.600 -0.583 0.000 2.446 72 M HA 0.237 4.736 4.480 -0.094 -0.075 0.294 72 M C -1.957 174.237 176.300 -0.177 0.000 1.158 72 M CA -0.377 54.782 55.300 -0.235 0.000 0.899 72 M CB 4.933 37.458 32.600 -0.125 0.000 1.687 72 M HN -0.364 7.335 8.290 -0.721 0.158 0.455 73 Y N 1.334 121.731 120.300 0.163 0.000 2.335 73 Y HA 0.212 5.003 4.550 0.136 -0.159 0.331 73 Y C -0.546 175.341 175.900 -0.021 0.000 1.094 73 Y CA 0.130 58.282 58.100 0.086 0.000 1.253 73 Y CB 0.560 39.024 38.460 0.007 0.000 1.203 73 Y HN 0.807 9.236 8.280 0.249 0.000 0.508 74 R N -0.412 120.097 120.500 0.014 0.000 2.707 74 R HA 0.447 4.802 4.340 0.025 0.000 0.272 74 R C -2.162 174.004 176.300 -0.225 0.000 1.011 74 R CA -1.228 54.845 56.100 -0.045 0.000 0.893 74 R CB 3.327 33.644 30.300 0.028 0.000 1.233 74 R HN 0.466 8.746 8.270 0.018 0.000 0.464 75 F N -0.804 119.171 119.950 0.041 0.000 2.480 75 F HA 0.365 4.918 4.527 0.043 0.000 0.280 75 F C 0.983 176.779 175.800 -0.006 0.000 1.002 75 F CA 0.997 58.993 58.000 -0.007 0.000 1.325 75 F CB 1.509 40.422 39.000 -0.145 0.000 1.134 75 F HN 0.629 9.038 8.300 0.182 0.000 0.646 76 E N -1.147 119.171 120.200 0.197 0.000 2.795 76 E HA 0.100 4.507 4.350 0.095 0.000 0.226 76 E C 0.289 176.944 176.600 0.091 0.000 1.088 76 E CA -1.244 55.222 56.400 0.109 0.000 0.812 76 E CB -0.916 28.825 29.700 0.068 0.000 1.328 76 E HN -0.282 8.226 8.360 0.247 0.000 0.410 77 G N 5.292 114.133 108.800 0.068 0.000 5.206 77 G HA2 -0.510 3.465 3.960 0.025 0.000 0.328 77 G HA3 -0.510 3.472 3.960 0.036 0.000 0.328 77 G C -0.132 174.792 174.900 0.041 0.000 1.382 77 G CA 0.882 46.006 45.100 0.041 0.000 0.994 77 G HN 0.312 8.642 8.290 0.067 0.000 0.800 78 T N 7.902 122.492 114.554 0.061 0.000 2.871 78 T HA -0.225 4.124 4.350 -0.003 0.000 0.296 78 T C -1.097 173.671 174.700 0.113 0.000 0.998 78 T CA 2.041 64.174 62.100 0.055 0.000 1.162 78 T CB 0.349 69.267 68.868 0.083 0.000 0.947 78 T HN -0.238 8.015 8.240 0.070 0.029 0.536 79 G N 3.045 111.866 108.800 0.035 0.000 2.658 79 G HA2 0.605 4.784 3.960 0.301 0.000 0.292 79 G HA3 0.605 4.638 3.960 0.078 -0.025 0.292 79 G C -2.404 172.520 174.900 0.040 0.000 1.320 79 G CA -0.760 44.420 45.100 0.134 0.000 0.933 79 G HN -0.028 8.228 8.290 -0.058 0.000 0.476 80 F N -0.867 119.127 119.950 0.073 0.000 2.556 80 F HA 0.402 4.950 4.527 0.036 0.000 0.327 80 F C -0.075 175.807 175.800 0.135 0.000 1.059 80 F CA -1.375 56.672 58.000 0.078 0.000 0.953 80 F CB 4.131 43.181 39.000 0.084 0.000 1.227 80 F HN 0.154 8.755 8.300 0.502 0.000 0.478 81 S N -0.647 115.212 115.700 0.266 0.000 2.399 81 S HA -0.295 4.275 4.470 0.166 0.000 0.231 81 S C -0.903 173.926 174.600 0.381 0.000 1.022 81 S CA 2.040 60.378 58.200 0.230 0.000 0.983 81 S CB 0.321 63.606 63.200 0.142 0.000 0.803 81 S HN 0.112 8.550 8.310 0.214 0.000 0.480 82 N N -2.380 116.536 118.700 0.359 0.000 2.238 82 N HA 0.125 5.055 4.740 0.316 0.000 0.302 82 N C -0.491 175.076 175.510 0.094 0.000 1.072 82 N CA -0.771 52.426 53.050 0.245 0.000 0.792 82 N CB 3.275 41.845 38.487 0.139 0.000 1.425 82 N HN -0.723 7.839 8.380 0.350 0.028 0.478 83 I N 3.387 123.809 120.570 -0.246 0.000 2.179 83 I HA -0.228 3.798 4.170 -0.241 0.000 0.242 83 I C -0.278 175.859 176.117 0.034 0.000 1.088 83 I CA 5.842 66.969 61.300 -0.288 0.000 1.357 83 I CB -2.165 35.462 38.000 -0.621 0.000 1.051 83 I HN 0.755 8.696 8.210 -0.448 0.000 0.409 84 P HA -0.216 4.639 4.420 0.726 0.000 0.216 84 P C 1.541 178.952 177.300 0.185 0.000 1.150 84 P CA 2.860 66.141 63.100 0.301 0.000 0.837 84 P CB -0.926 30.854 31.700 0.133 0.000 0.786 85 Q N -3.264 116.591 119.800 0.091 0.000 2.123 85 Q HA -0.130 4.252 4.340 0.070 0.000 0.199 85 Q C 2.693 178.586 176.000 -0.179 0.000 0.966 85 Q CA 2.575 58.402 55.803 0.040 0.000 0.845 85 Q CB -0.895 27.913 28.738 0.117 0.000 0.907 85 Q HN 0.155 8.468 8.270 0.086 0.010 0.439 86 L N 1.853 122.959 121.223 -0.195 0.000 1.970 86 L HA -0.360 3.318 4.340 -1.103 0.000 0.212 86 L C 1.840 178.531 176.870 -0.298 0.000 1.071 86 L CA 3.353 57.947 54.840 -0.409 0.000 0.751 86 L CB -0.412 41.606 42.059 -0.068 0.000 0.889 86 L HN 0.237 8.262 8.230 -0.032 0.186 0.432 87 I N -2.334 118.120 120.570 -0.194 0.000 2.202 87 I HA -0.504 3.511 4.170 -0.258 0.000 0.242 87 I C 1.903 177.909 176.117 -0.185 0.000 1.091 87 I CA 3.093 64.213 61.300 -0.300 0.000 1.368 87 I CB -1.750 35.784 38.000 -0.776 0.000 1.058 87 I HN 0.179 8.311 8.210 -0.131 0.000 0.410 88 D N 0.327 120.672 120.400 -0.091 0.000 2.092 88 D HA -0.418 4.240 4.640 0.029 0.000 0.193 88 D C 2.092 178.436 176.300 0.074 0.000 0.994 88 D CA 4.287 58.309 54.000 0.036 0.000 0.828 88 D CB 0.155 41.019 40.800 0.107 0.000 0.963 88 D HN -0.360 7.975 8.370 -0.058 0.000 0.450 89 H N 0.408 119.418 119.070 -0.100 0.000 2.389 89 H HA -0.166 4.378 4.556 -0.020 0.000 0.299 89 H C 2.505 177.776 175.328 -0.095 0.000 1.081 89 H CA 3.455 59.440 56.048 -0.105 0.000 1.345 89 H CB 0.429 30.069 29.762 -0.205 0.000 1.393 89 H HN -0.294 7.987 8.280 0.002 0.000 0.520 90 H N 2.078 121.054 119.070 -0.157 0.000 2.423 90 H HA -0.267 4.233 4.556 -0.094 0.000 0.297 90 H C 1.625 176.853 175.328 -0.168 0.000 1.075 90 H CA 3.493 59.450 56.048 -0.152 0.000 1.342 90 H CB 0.221 29.881 29.762 -0.170 0.000 1.395 90 H HN -0.156 8.104 8.280 -0.034 0.000 0.530 91 Y N -0.180 120.035 120.300 -0.141 0.000 2.133 91 Y HA -0.287 4.141 4.550 -0.202 0.000 0.287 91 Y C 2.374 178.180 175.900 -0.157 0.000 1.134 91 Y CA 3.178 61.178 58.100 -0.167 0.000 1.133 91 Y CB 0.275 38.665 38.460 -0.117 0.000 0.987 91 Y HN 0.225 8.457 8.280 0.111 0.115 0.502 92 T N -2.569 111.893 114.554 -0.153 0.000 2.915 92 T HA -0.288 3.857 4.350 -0.341 0.000 0.269 92 T C 1.579 176.094 174.700 -0.308 0.000 1.071 92 T CA 3.031 64.987 62.100 -0.239 0.000 1.132 92 T CB -0.027 68.788 68.868 -0.089 0.000 0.878 92 T HN 0.037 8.304 8.240 0.045 0.000 0.479 93 T N -4.833 109.509 114.554 -0.354 0.000 3.100 93 T HA 0.018 4.203 4.350 -0.275 0.000 0.253 93 T C -0.299 174.217 174.700 -0.307 0.000 1.118 93 T CA -0.581 61.323 62.100 -0.328 0.000 1.058 93 T CB 0.530 69.186 68.868 -0.354 0.000 0.953 93 T HN -0.504 7.496 8.240 -0.359 0.025 0.515 94 K N -1.533 118.653 120.400 -0.356 0.000 3.069 94 K HA -0.414 3.697 4.320 -0.349 0.000 0.267 94 K C -1.037 175.369 176.600 -0.324 0.000 1.082 94 K CA 0.957 57.048 56.287 -0.326 0.000 0.782 94 K CB -2.300 30.046 32.500 -0.257 0.000 1.230 94 K HN -0.293 7.535 8.250 -0.388 0.189 0.488 95 Q N -2.145 117.363 119.800 -0.486 0.000 2.340 95 Q HA 0.003 4.156 4.340 -0.311 0.000 0.249 95 Q C -0.158 175.561 176.000 -0.468 0.000 0.957 95 Q CA -0.786 54.702 55.803 -0.524 0.000 0.882 95 Q CB 1.617 29.951 28.738 -0.673 0.000 1.235 95 Q HN -0.666 7.235 8.270 -0.574 0.025 0.439 96 V N 0.584 120.380 119.914 -0.197 0.000 2.715 96 V HA -0.004 4.227 4.120 -0.089 -0.164 0.299 96 V C -0.035 176.092 176.094 0.055 0.000 1.054 96 V CA -0.099 62.155 62.300 -0.076 0.000 1.077 96 V CB 0.479 32.250 31.823 -0.086 0.000 0.972 96 V HN 0.076 8.163 8.190 -0.171 0.000 0.484 97 I N 3.487 123.979 120.570 -0.131 0.000 2.045 97 I HA -0.296 3.513 4.170 -0.602 0.000 0.233 97 I C 0.149 176.037 176.117 -0.380 0.000 1.048 97 I CA 2.192 63.183 61.300 -0.515 0.000 1.313 97 I CB -0.757 36.600 38.000 -1.072 0.000 1.043 97 I HN 0.770 8.859 8.210 -0.201 0.000 0.393 98 T N -5.872 108.411 114.554 -0.451 0.000 2.824 98 T HA 0.136 4.420 4.350 -0.109 0.000 0.282 98 T C -0.071 174.559 174.700 -0.117 0.000 0.993 98 T CA -1.697 60.271 62.100 -0.221 0.000 0.967 98 T CB 2.873 71.615 68.868 -0.211 0.000 0.960 98 T HN -0.639 7.228 8.240 -0.622 0.000 0.441 99 K N 4.403 124.777 120.400 -0.045 0.000 2.362 99 K HA -0.216 4.083 4.320 -0.034 0.000 0.200 99 K C 1.449 178.046 176.600 -0.005 0.000 1.046 99 K CA 1.921 58.194 56.287 -0.023 0.000 0.952 99 K CB -0.548 31.947 32.500 -0.007 0.000 0.753 99 K HN 0.288 8.650 8.250 -0.025 -0.127 0.466 100 K N -2.678 117.728 120.400 0.009 0.000 2.097 100 K HA -0.191 4.147 4.320 0.030 0.000 0.205 100 K C 0.924 177.554 176.600 0.051 0.000 1.050 100 K CA 2.035 58.344 56.287 0.037 0.000 0.938 100 K CB 0.012 32.550 32.500 0.062 0.000 0.718 100 K HN -0.587 7.827 8.250 0.003 -0.162 0.442 101 S N -3.070 112.665 115.700 0.058 0.000 2.506 101 S HA 0.044 4.574 4.470 0.101 0.000 0.230 101 S C 0.933 175.560 174.600 0.045 0.000 1.066 101 S CA 0.092 58.353 58.200 0.103 0.000 0.940 101 S CB 2.351 65.723 63.200 0.286 0.000 0.818 101 S HN -0.421 7.772 8.310 0.016 0.127 0.518 102 G N 2.187 110.980 108.800 -0.011 0.000 2.291 102 G HA2 -0.273 3.659 3.960 -0.047 0.000 0.271 102 G HA3 -0.273 3.680 3.960 -0.013 0.000 0.271 102 G C -0.954 173.930 174.900 -0.027 0.000 1.099 102 G CA 0.384 45.468 45.100 -0.027 0.000 0.919 102 G HN 0.090 8.353 8.290 -0.045 0.000 0.496 103 V N -0.168 119.713 119.914 -0.054 0.000 2.435 103 V HA 0.096 4.211 4.120 -0.008 0.000 0.290 103 V C -1.233 174.802 176.094 -0.098 0.000 1.030 103 V CA -1.061 61.217 62.300 -0.037 0.000 0.881 103 V CB 1.748 33.605 31.823 0.056 0.000 0.983 103 V HN -0.586 7.538 8.190 -0.111 0.000 0.445 104 V N 4.781 124.649 119.914 -0.077 0.000 2.850 104 V HA 0.190 4.232 4.120 -0.130 0.000 0.315 104 V C -0.406 175.611 176.094 -0.129 0.000 1.064 104 V CA -1.869 60.365 62.300 -0.111 0.000 0.979 104 V CB 1.998 33.761 31.823 -0.099 0.000 1.039 104 V HN 0.220 8.386 8.190 -0.041 0.000 0.452 105 L N 3.185 124.293 121.223 -0.193 0.000 2.257 105 L HA 0.146 4.257 4.340 -0.383 0.000 0.290 105 L C -0.907 176.013 176.870 0.083 0.000 1.044 105 L CA -0.506 54.167 54.840 -0.278 0.000 0.810 105 L CB -0.324 41.411 42.059 -0.541 0.000 1.193 105 L HN 0.499 8.617 8.230 -0.187 0.000 0.425 106 L N -0.028 121.402 121.223 0.345 0.000 2.415 106 L HA 0.489 5.170 4.340 0.568 0.000 0.256 106 L C -1.357 175.837 176.870 0.540 0.000 1.010 106 L CA -1.691 53.418 54.840 0.448 0.000 0.826 106 L CB 3.302 45.471 42.059 0.184 0.000 1.405 106 L HN -0.557 7.888 8.230 0.359 0.000 0.410 107 N N -3.644 115.303 118.700 0.412 0.000 2.650 107 N HA -0.337 4.502 4.740 0.164 0.000 0.300 107 N C -2.069 173.442 175.510 0.001 0.000 1.197 107 N CA -0.166 52.995 53.050 0.185 0.000 0.746 107 N CB -1.157 37.399 38.487 0.114 0.000 0.976 107 N HN 0.305 8.950 8.380 0.442 0.000 0.558 108 P HA 0.075 3.667 4.420 -1.380 0.000 0.275 108 P C -0.922 176.204 177.300 -0.291 0.000 1.227 108 P CA -0.483 62.211 63.100 -0.676 0.000 0.781 108 P CB 0.827 32.162 31.700 -0.609 0.000 0.906 109 I N 3.566 123.987 120.570 -0.249 0.000 2.312 109 I HA 0.429 4.574 4.170 -0.042 0.000 0.291 109 I C -1.711 174.464 176.117 0.098 0.000 1.031 109 I CA -4.360 56.918 61.300 -0.037 0.000 1.293 109 I CB -0.706 37.292 38.000 -0.003 0.000 1.403 109 I HN -0.337 7.623 8.210 -0.417 0.000 0.484 110 P HA -0.002 4.482 4.420 -0.070 -0.106 0.272 110 P C -1.914 175.271 177.300 -0.192 0.000 1.254 110 P CA -0.216 62.849 63.100 -0.059 0.000 0.795 110 P CB 0.300 31.962 31.700 -0.063 0.000 1.022 111 K N -0.499 119.673 120.400 -0.380 0.000 2.295 111 K HA 0.161 4.114 4.320 -0.612 0.000 0.239 111 K C -1.347 175.109 176.600 -0.240 0.000 0.991 111 K CA -1.296 54.657 56.287 -0.557 0.000 0.845 111 K CB 1.677 33.686 32.500 -0.818 0.000 1.197 111 K HN -0.053 8.026 8.250 -0.285 0.000 0.441 112 D N -0.080 120.218 120.400 -0.169 0.000 2.294 112 D HA 0.028 4.631 4.640 -0.063 0.000 0.250 112 D C 0.475 176.741 176.300 -0.057 0.000 1.058 112 D CA -0.725 53.228 54.000 -0.077 0.000 0.950 112 D CB 1.589 42.366 40.800 -0.038 0.000 1.158 112 D HN 0.065 8.324 8.370 -0.184 0.000 0.453 113 K N 0.916 121.316 120.400 -0.001 0.000 2.751 113 K HA -0.010 4.318 4.320 0.013 0.000 0.252 113 K C -0.399 176.272 176.600 0.118 0.000 1.277 113 K CA -1.207 55.108 56.287 0.046 0.000 1.226 113 K CB -2.013 30.525 32.500 0.063 0.000 1.658 113 K HN 0.194 8.451 8.250 0.011 0.000 0.303 114 K N 4.118 124.539 120.400 0.035 0.000 2.095 114 K HA -0.092 4.198 4.320 -0.051 0.000 0.258 114 K C 0.164 176.762 176.600 -0.004 0.000 1.120 114 K CA -0.330 55.941 56.287 -0.027 0.000 1.026 114 K CB -1.682 30.771 32.500 -0.079 0.000 1.256 114 K HN -0.215 7.969 8.250 -0.008 0.061 0.360 115 W N 3.467 124.752 121.300 -0.026 0.000 2.519 115 W HA -0.145 4.502 4.660 -0.021 0.000 0.266 115 W C -0.509 176.000 176.519 -0.016 0.000 1.253 115 W CA 0.201 57.533 57.345 -0.020 0.000 1.274 115 W CB -0.908 28.540 29.460 -0.019 0.000 1.114 115 W HN 0.186 8.531 8.180 0.313 0.023 0.596 116 I N 0.000 120.114 120.570 -0.761 0.000 2.984 116 I HA 0.000 3.701 4.170 -0.782 0.000 0.288 116 I CA 0.000 60.881 61.300 -0.699 0.000 1.566 116 I CB 0.000 37.546 38.000 -0.756 0.000 1.214 116 I HN 0.000 7.586 8.210 -0.974 0.040 0.494