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 2rq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYKKPKLLY CSNGGHFLRI LPDGTVDGTR DRSDQHIQLQ LSAESVGEVY DATA SEQUENCE IKSTETGQYL AMDTDGLLYG SQTPNEECLF LERLEENHYN TYISKKHAEK DATA SEQUENCE NWFVGLKKNG SCKRGPRTHY GQKAILFLPL PVSSDLEHHH HHH 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 4.525 4.480 0.075 0.000 0.227 1 M C 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 N N -1.368 117.419 118.700 0.145 0.000 2.478 2 N HA 0.199 5.041 4.740 0.171 0.000 0.291 2 N C -1.882 173.770 175.510 0.236 0.000 1.090 2 N CA 0.515 53.663 53.050 0.163 0.000 0.911 2 N CB 1.008 39.558 38.487 0.104 0.000 1.546 2 N HN -0.262 8.206 8.380 0.146 0.000 0.500 3 Y N 3.968 124.335 120.300 0.113 0.000 2.488 3 Y HA -0.021 4.565 4.550 0.061 0.000 0.330 3 Y C -1.093 174.831 175.900 0.040 0.000 1.013 3 Y CA 0.230 58.386 58.100 0.093 0.000 1.304 3 Y CB 0.688 39.254 38.460 0.178 0.000 1.098 3 Y HN 0.265 8.750 8.280 0.342 0.000 0.498 4 K N 5.352 125.641 120.400 -0.185 0.000 4.405 4 K HA -0.365 3.869 4.320 -0.144 0.000 0.287 4 K C -2.037 174.545 176.600 -0.030 0.000 0.905 4 K CA 1.208 57.398 56.287 -0.161 0.000 0.867 4 K CB -1.441 30.892 32.500 -0.278 0.000 1.652 4 K HN 0.353 8.478 8.250 -0.209 0.000 0.435 5 K N -0.368 120.036 120.400 0.006 0.000 2.834 5 K HA 0.439 4.772 4.320 0.020 0.000 0.259 5 K C -2.679 173.928 176.600 0.012 0.000 1.158 5 K CA -1.937 54.370 56.287 0.034 0.000 1.068 5 K CB 1.582 34.142 32.500 0.100 0.000 1.324 5 K HN -0.175 8.072 8.250 -0.005 0.000 0.552 6 P HA 0.032 4.441 4.420 -0.020 0.000 0.274 6 P C -1.670 175.605 177.300 -0.042 0.000 1.246 6 P CA -0.527 62.556 63.100 -0.028 0.000 0.795 6 P CB 1.207 32.883 31.700 -0.041 0.000 1.006 7 K N -3.745 116.622 120.400 -0.056 0.000 2.469 7 K HA 0.843 5.209 4.320 -0.109 -0.112 0.268 7 K C -1.818 174.697 176.600 -0.142 0.000 1.027 7 K CA -2.208 54.029 56.287 -0.083 0.000 0.893 7 K CB 4.378 36.867 32.500 -0.020 0.000 1.460 7 K HN 0.270 8.491 8.250 -0.048 0.000 0.449 8 L N -2.274 118.815 121.223 -0.224 0.000 2.342 8 L HA 0.367 4.575 4.340 -0.221 0.000 0.271 8 L C -0.595 176.240 176.870 -0.058 0.000 1.008 8 L CA -1.428 53.223 54.840 -0.315 0.000 0.818 8 L CB 2.837 44.240 42.059 -1.093 0.000 1.296 8 L HN 0.322 8.325 8.230 -0.207 0.102 0.427 9 L N -0.121 121.113 121.223 0.020 0.000 2.282 9 L HA 0.168 4.529 4.340 0.035 0.000 0.287 9 L C -1.072 175.697 176.870 -0.168 0.000 1.075 9 L CA -0.640 54.172 54.840 -0.047 0.000 0.839 9 L CB -1.030 41.031 42.059 0.003 0.000 1.219 9 L HN 0.490 8.730 8.230 0.016 0.000 0.434 10 Y N 6.490 126.622 120.300 -0.281 0.000 2.301 10 Y HA 0.247 4.932 4.550 -0.118 -0.205 0.325 10 Y C -1.370 174.127 175.900 -0.672 0.000 1.203 10 Y CA -0.232 57.712 58.100 -0.259 0.000 1.255 10 Y CB 2.719 41.170 38.460 -0.015 0.000 1.232 10 Y HN -0.112 8.220 8.280 0.086 0.000 0.501 11 C N 7.215 125.880 119.300 -1.059 0.000 3.003 11 C HA 0.489 4.716 4.460 -0.388 0.000 0.241 11 C C 0.517 175.022 174.990 -0.808 0.000 1.224 11 C CA -4.217 54.411 59.018 -0.651 0.000 1.560 11 C CB -0.142 27.481 27.740 -0.195 0.000 1.768 11 C HN 0.181 7.686 8.230 -1.208 0.000 0.440 12 S N 8.807 123.969 115.700 -0.897 0.000 2.422 12 S HA -0.539 3.585 4.470 -0.577 0.000 0.241 12 S C 0.962 175.408 174.600 -0.257 0.000 1.076 12 S CA 3.508 61.423 58.200 -0.474 0.000 1.066 12 S CB -0.637 62.471 63.200 -0.153 0.000 0.890 12 S HN 0.369 8.220 8.310 -0.765 0.000 0.465 13 N N 1.620 120.192 118.700 -0.213 0.000 2.049 13 N HA -0.227 4.466 4.740 -0.078 0.000 0.198 13 N C 1.441 176.901 175.510 -0.082 0.000 1.030 13 N CA 2.329 55.315 53.050 -0.107 0.000 0.870 13 N CB 0.173 38.616 38.487 -0.073 0.000 1.045 13 N HN -0.441 7.785 8.380 -0.234 0.014 0.434 14 G N -6.133 102.608 108.800 -0.098 0.000 2.759 14 G HA2 0.246 4.218 3.960 0.019 0.000 0.197 14 G HA3 0.246 4.240 3.960 0.056 0.000 0.197 14 G C -0.681 174.231 174.900 0.019 0.000 1.067 14 G CA -0.370 44.741 45.100 0.018 0.000 0.742 14 G HN 0.152 8.266 8.290 -0.161 0.079 0.651 15 G N 0.637 109.312 108.800 -0.208 0.000 2.963 15 G HA2 -0.301 2.930 3.960 -1.214 0.000 0.262 15 G HA3 -0.301 3.495 3.960 -0.273 0.000 0.262 15 G C -2.093 172.434 174.900 -0.621 0.000 1.043 15 G CA 0.069 44.872 45.100 -0.496 0.000 1.223 15 G HN 0.089 8.089 8.290 -0.315 0.101 0.574 16 H N -1.434 117.360 119.070 -0.459 0.000 3.017 16 H HA 0.328 4.581 4.556 -0.505 0.000 0.346 16 H C -1.421 173.729 175.328 -0.296 0.000 1.286 16 H CA -1.431 54.386 56.048 -0.385 0.000 1.120 16 H CB 3.743 33.377 29.762 -0.214 0.000 1.860 16 H HN -0.657 7.358 8.280 -0.443 0.000 0.542 17 F N -1.010 118.983 119.950 0.070 0.000 2.421 17 F HA 0.477 5.243 4.527 -0.047 -0.268 0.337 17 F C 0.279 176.081 175.800 0.002 0.000 1.105 17 F CA -2.705 55.299 58.000 0.008 0.000 1.049 17 F CB 1.609 40.625 39.000 0.028 0.000 1.139 17 F HN 0.998 9.147 8.300 -0.042 0.125 0.479 18 L N 4.045 125.373 121.223 0.175 0.000 2.361 18 L HA 0.022 4.546 4.340 0.095 -0.127 0.278 18 L C -1.067 175.847 176.870 0.072 0.000 1.113 18 L CA 0.086 54.988 54.840 0.103 0.000 0.849 18 L CB 0.968 43.092 42.059 0.109 0.000 1.155 18 L HN 0.037 8.358 8.230 0.151 0.000 0.452 19 R N 5.487 126.012 120.500 0.040 0.000 2.778 19 R HA 0.396 4.736 4.340 0.001 0.000 0.277 19 R C -2.292 173.937 176.300 -0.119 0.000 0.977 19 R CA -2.160 53.930 56.100 -0.018 0.000 0.950 19 R CB 3.594 33.900 30.300 0.010 0.000 1.165 19 R HN 0.782 9.075 8.270 0.039 0.000 0.474 20 I N 0.620 121.009 120.570 -0.301 0.000 2.436 20 I HA 0.723 4.964 4.170 -0.207 -0.195 0.289 20 I C -0.561 175.074 176.117 -0.804 0.000 1.010 20 I CA -1.592 59.484 61.300 -0.373 0.000 1.098 20 I CB 2.198 40.081 38.000 -0.195 0.000 1.266 20 I HN 0.256 8.236 8.210 -0.383 0.000 0.434 21 L N 4.933 125.937 121.223 -0.365 0.000 2.399 21 L HA 0.541 4.699 4.340 -0.304 0.000 0.265 21 L C -0.377 176.471 176.870 -0.036 0.000 1.089 21 L CA -2.718 51.995 54.840 -0.212 0.000 0.802 21 L CB 0.008 42.024 42.059 -0.071 0.000 1.180 21 L HN 0.763 8.766 8.230 -0.195 0.111 0.454 22 P HA 0.041 4.699 4.420 0.107 -0.174 0.242 22 P C -1.107 176.220 177.300 0.046 0.000 1.197 22 P CA 1.510 64.672 63.100 0.103 0.000 0.765 22 P CB -0.094 31.679 31.700 0.122 0.000 0.936 23 D N -2.547 117.871 120.400 0.029 0.000 2.340 23 D HA -0.023 4.626 4.640 0.015 0.000 0.217 23 D C 0.562 176.870 176.300 0.013 0.000 1.081 23 D CA -1.069 52.940 54.000 0.016 0.000 0.842 23 D CB -0.362 40.445 40.800 0.012 0.000 0.934 23 D HN -0.615 7.685 8.370 0.022 0.083 0.511 24 G N -0.450 108.364 108.800 0.022 0.000 2.291 24 G HA2 -0.403 3.600 3.960 0.072 0.000 0.271 24 G HA3 -0.403 3.583 3.960 0.044 0.000 0.271 24 G C -0.713 174.217 174.900 0.050 0.000 1.099 24 G CA 0.334 45.463 45.100 0.048 0.000 0.919 24 G HN -0.503 7.634 8.290 0.020 0.166 0.496 25 T N 0.626 115.190 114.554 0.016 0.000 2.893 25 T HA 0.167 4.536 4.350 0.031 0.000 0.291 25 T C -1.765 172.925 174.700 -0.016 0.000 1.028 25 T CA -0.680 61.425 62.100 0.008 0.000 0.995 25 T CB 3.003 71.868 68.868 -0.005 0.000 1.051 25 T HN -0.854 7.380 8.240 -0.009 0.000 0.470 26 V N 5.300 125.213 119.914 -0.001 0.000 2.525 26 V HA 0.754 5.069 4.120 -0.040 -0.220 0.299 26 V C -1.805 174.286 176.094 -0.005 0.000 1.034 26 V CA -1.594 60.698 62.300 -0.012 0.000 0.863 26 V CB 2.139 33.962 31.823 0.000 0.000 0.999 26 V HN 0.480 8.678 8.190 0.013 0.000 0.423 27 D N 4.875 125.270 120.400 -0.009 0.000 2.583 27 D HA 0.456 5.093 4.640 -0.006 0.000 0.248 27 D C -1.240 175.067 176.300 0.012 0.000 1.209 27 D CA -1.436 52.561 54.000 -0.005 0.000 0.848 27 D CB 2.711 43.503 40.800 -0.014 0.000 1.431 27 D HN -0.149 8.210 8.370 -0.017 0.000 0.436 28 G N -2.850 105.948 108.800 -0.004 0.000 2.451 28 G HA2 0.450 4.675 3.960 0.071 0.000 0.303 28 G HA3 0.450 4.399 3.960 -0.018 0.000 0.303 28 G C -1.201 173.730 174.900 0.053 0.000 1.166 28 G CA -0.935 44.180 45.100 0.024 0.000 0.884 28 G HN -0.216 8.050 8.290 -0.039 0.000 0.514 29 T N -1.040 113.603 114.554 0.147 0.000 3.289 29 T HA 0.038 4.532 4.350 0.241 0.000 0.370 29 T C -0.899 173.845 174.700 0.074 0.000 1.546 29 T CA 0.404 62.605 62.100 0.168 0.000 1.144 29 T CB 1.951 70.892 68.868 0.122 0.000 1.379 29 T HN -0.042 8.311 8.240 0.170 -0.011 0.478 30 R N 6.562 127.043 120.500 -0.031 0.000 3.039 30 R HA 0.161 4.138 4.340 -0.604 0.000 0.336 30 R C -2.270 173.979 176.300 -0.085 0.000 1.258 30 R CA -0.320 55.592 56.100 -0.314 0.000 1.125 30 R CB 0.446 30.427 30.300 -0.532 0.000 1.427 30 R HN 0.522 8.847 8.270 0.091 0.000 0.588 31 D N 0.180 120.623 120.400 0.071 0.000 2.438 31 D HA 0.159 4.838 4.640 0.064 0.000 0.257 31 D C 0.441 176.846 176.300 0.175 0.000 1.148 31 D CA -1.422 52.638 54.000 0.100 0.000 0.902 31 D CB 0.521 41.368 40.800 0.078 0.000 1.062 31 D HN -0.283 8.089 8.370 0.126 0.073 0.518 32 R N 3.198 123.819 120.500 0.201 0.000 2.154 32 R HA -0.364 4.119 4.340 0.238 0.000 0.248 32 R C 1.029 177.389 176.300 0.100 0.000 1.155 32 R CA 2.267 58.475 56.100 0.180 0.000 0.979 32 R CB -0.459 29.926 30.300 0.141 0.000 0.869 32 R HN 0.457 8.834 8.270 0.179 0.000 0.452 33 S N -2.340 113.409 115.700 0.082 0.000 2.387 33 S HA -0.200 4.297 4.470 0.045 0.000 0.230 33 S C 0.378 175.015 174.600 0.062 0.000 1.035 33 S CA 1.699 59.933 58.200 0.057 0.000 1.014 33 S CB 0.191 63.419 63.200 0.048 0.000 0.836 33 S HN -0.381 7.961 8.310 0.084 0.018 0.466 34 D N 2.326 122.777 120.400 0.085 0.000 2.662 34 D HA -0.164 4.525 4.640 0.082 0.000 0.237 34 D C -1.357 174.995 176.300 0.086 0.000 1.154 34 D CA 1.603 55.659 54.000 0.094 0.000 0.861 34 D CB 0.233 41.107 40.800 0.122 0.000 1.146 34 D HN -0.425 7.888 8.370 0.099 0.117 0.518 35 Q N 6.732 126.578 119.800 0.076 0.000 3.006 35 Q HA 0.010 4.368 4.340 0.031 0.000 0.260 35 Q C -1.137 174.909 176.000 0.076 0.000 1.356 35 Q CA 0.141 55.970 55.803 0.044 0.000 1.070 35 Q CB -0.968 27.772 28.738 0.005 0.000 1.507 35 Q HN 0.464 8.778 8.270 0.074 0.000 0.568 36 H N -0.005 119.072 119.070 0.012 0.000 1.829 36 H HA -0.022 4.537 4.556 0.005 0.000 0.119 36 H C -0.037 175.296 175.328 0.008 0.000 0.952 36 H CA 1.646 57.700 56.048 0.011 0.000 0.460 36 H CB 2.336 32.110 29.762 0.020 0.000 0.358 36 H HN -0.392 7.930 8.280 0.129 0.035 0.238 37 I N -5.329 115.340 120.570 0.165 0.000 2.381 37 I HA -0.350 3.991 4.170 0.081 -0.122 0.255 37 I C 0.425 176.553 176.117 0.018 0.000 1.140 37 I CA 2.073 63.424 61.300 0.086 0.000 1.404 37 I CB -0.231 37.836 38.000 0.112 0.000 1.075 37 I HN -0.939 7.528 8.210 0.165 -0.159 0.433 38 Q N 0.309 120.119 119.800 0.017 0.000 2.283 38 Q HA -0.220 4.069 4.340 -0.086 0.000 0.269 38 Q C -0.997 175.007 176.000 0.006 0.000 1.187 38 Q CA 0.424 56.210 55.803 -0.027 0.000 0.922 38 Q CB -0.859 27.861 28.738 -0.030 0.000 1.323 38 Q HN -0.293 7.969 8.270 0.046 0.036 0.432 39 L N 4.264 125.476 121.223 -0.019 0.000 2.334 39 L HA 0.373 4.729 4.340 0.027 0.000 0.273 39 L C -1.399 175.459 176.870 -0.020 0.000 1.013 39 L CA -1.228 53.610 54.840 -0.003 0.000 0.816 39 L CB 2.653 44.706 42.059 -0.011 0.000 1.278 39 L HN -0.317 7.880 8.230 -0.055 0.000 0.431 40 Q N 0.987 120.780 119.800 -0.010 0.000 2.372 40 Q HA 0.291 4.621 4.340 -0.017 0.000 0.259 40 Q C -1.436 174.557 176.000 -0.011 0.000 0.993 40 Q CA -1.332 54.462 55.803 -0.014 0.000 0.854 40 Q CB 1.673 30.400 28.738 -0.019 0.000 1.231 40 Q HN -0.085 8.187 8.270 0.003 0.000 0.462 41 L N 6.205 127.424 121.223 -0.006 0.000 2.312 41 L HA 0.674 5.265 4.340 -0.008 -0.256 0.281 41 L C -0.230 176.661 176.870 0.034 0.000 1.070 41 L CA -0.356 54.485 54.840 0.002 0.000 0.805 41 L CB 1.418 43.473 42.059 -0.007 0.000 1.174 41 L HN 0.378 8.607 8.230 -0.002 0.000 0.434 42 S N 2.398 118.136 115.700 0.063 0.000 2.595 42 S HA 0.303 4.812 4.470 0.065 0.000 0.281 42 S C -1.983 172.687 174.600 0.117 0.000 1.117 42 S CA -0.811 57.438 58.200 0.082 0.000 0.873 42 S CB 3.514 66.752 63.200 0.062 0.000 1.108 42 S HN 0.220 8.580 8.310 0.082 0.000 0.477 43 A N 2.242 125.122 122.820 0.101 0.000 2.288 43 A HA 0.602 5.145 4.320 0.089 -0.169 0.320 43 A C -0.615 177.033 177.584 0.107 0.000 1.217 43 A CA -1.463 50.631 52.037 0.094 0.000 0.840 43 A CB 0.742 19.787 19.000 0.075 0.000 1.179 43 A HN 0.527 8.727 8.150 0.084 0.000 0.504 44 E N 4.805 125.076 120.200 0.118 0.000 2.256 44 E HA -0.014 4.407 4.350 0.118 0.000 0.198 44 E C -0.494 176.145 176.600 0.066 0.000 0.908 44 E CA 0.249 56.727 56.400 0.129 0.000 0.915 44 E CB 1.047 30.902 29.700 0.258 0.000 0.890 44 E HN 0.718 9.128 8.360 0.082 0.000 0.484 45 S N -0.657 115.063 115.700 0.033 0.000 2.671 45 S HA 0.064 4.548 4.470 0.024 0.000 0.299 45 S C -1.707 172.902 174.600 0.015 0.000 1.116 45 S CA -1.111 57.099 58.200 0.016 0.000 0.912 45 S CB 2.893 66.091 63.200 -0.003 0.000 1.130 45 S HN -0.620 7.699 8.310 0.014 0.000 0.501 46 V N 2.588 122.510 119.914 0.013 0.000 2.493 46 V HA -0.143 3.992 4.120 0.025 0.000 0.292 46 V C 1.023 177.125 176.094 0.015 0.000 1.016 46 V CA 1.646 63.956 62.300 0.016 0.000 1.097 46 V CB -0.230 31.601 31.823 0.012 0.000 0.947 46 V HN 0.228 8.424 8.190 0.010 0.000 0.479 47 G N 7.377 116.194 108.800 0.030 0.000 2.179 47 G HA2 -0.384 3.609 3.960 0.055 0.000 0.257 47 G HA3 -0.384 3.592 3.960 0.027 0.000 0.257 47 G C -1.538 173.384 174.900 0.036 0.000 1.010 47 G CA 0.082 45.205 45.100 0.038 0.000 0.736 47 G HN 0.357 8.670 8.290 0.038 0.000 0.513 48 E N -1.151 119.063 120.200 0.023 0.000 2.248 48 E HA 0.813 5.322 4.350 0.003 -0.157 0.267 48 E C -1.313 175.287 176.600 -0.001 0.000 0.877 48 E CA -1.285 55.108 56.400 -0.012 0.000 0.759 48 E CB 3.814 33.473 29.700 -0.069 0.000 1.182 48 E HN -0.275 7.994 8.360 0.026 0.107 0.418 49 V N -3.531 116.373 119.914 -0.017 0.000 3.007 49 V HA 0.936 5.257 4.120 0.035 -0.180 0.311 49 V C -2.430 173.611 176.094 -0.089 0.000 1.120 49 V CA -2.710 59.591 62.300 0.001 0.000 0.980 49 V CB 3.611 35.472 31.823 0.065 0.000 1.033 49 V HN 0.966 9.149 8.190 -0.012 0.000 0.429 50 Y N 2.313 122.602 120.300 -0.017 0.000 2.364 50 Y HA 0.377 4.928 4.550 0.002 0.000 0.340 50 Y C -0.764 175.072 175.900 -0.107 0.000 0.975 50 Y CA -1.453 56.619 58.100 -0.047 0.000 1.089 50 Y CB 3.481 41.897 38.460 -0.073 0.000 1.192 50 Y HN 1.043 9.290 8.280 0.155 0.126 0.454 51 I N 4.392 125.008 120.570 0.077 0.000 2.382 51 I HA 0.263 4.407 4.170 -0.043 0.000 0.286 51 I C -1.311 174.825 176.117 0.031 0.000 1.002 51 I CA -0.741 60.531 61.300 -0.047 0.000 1.135 51 I CB 0.898 38.754 38.000 -0.240 0.000 1.288 51 I HN 0.180 8.469 8.210 0.132 0.000 0.448 52 K N 6.356 126.779 120.400 0.039 0.000 2.508 52 K HA 0.615 5.131 4.320 0.191 -0.082 0.260 52 K C -1.729 174.935 176.600 0.108 0.000 0.949 52 K CA -1.328 55.034 56.287 0.125 0.000 0.834 52 K CB 4.174 36.737 32.500 0.106 0.000 1.365 52 K HN -0.180 8.078 8.250 0.013 0.000 0.437 53 S N 0.700 116.497 115.700 0.161 0.000 2.545 53 S HA 0.226 4.777 4.470 0.135 0.000 0.275 53 S C 0.243 174.910 174.600 0.111 0.000 1.299 53 S CA 0.030 58.328 58.200 0.163 0.000 1.048 53 S CB 1.019 64.396 63.200 0.295 0.000 0.938 53 S HN 0.892 9.212 8.310 0.210 0.116 0.496 54 T N 3.088 117.675 114.554 0.055 0.000 3.145 54 T HA 0.023 4.385 4.350 0.020 0.000 0.255 54 T C 0.310 174.982 174.700 -0.045 0.000 1.039 54 T CA 1.220 63.323 62.100 0.006 0.000 0.928 54 T CB 0.428 69.288 68.868 -0.012 0.000 1.029 54 T HN 0.278 8.552 8.240 0.056 0.000 0.554 55 E N 1.248 121.389 120.200 -0.098 0.000 2.152 55 E HA -0.087 4.159 4.350 -0.174 0.000 0.195 55 E C 0.396 176.880 176.600 -0.194 0.000 0.934 55 E CA 1.521 57.771 56.400 -0.250 0.000 0.869 55 E CB 0.180 29.504 29.700 -0.626 0.000 0.842 55 E HN -0.152 8.112 8.360 -0.041 0.071 0.472 56 T N -4.355 110.124 114.554 -0.125 0.000 2.925 56 T HA 0.112 4.438 4.350 -0.039 0.000 0.245 56 T C 0.703 175.415 174.700 0.021 0.000 1.025 56 T CA 0.329 62.427 62.100 -0.003 0.000 1.149 56 T CB 1.135 70.092 68.868 0.148 0.000 0.866 56 T HN -0.316 7.893 8.240 -0.052 0.000 0.437 57 G N 1.418 110.254 108.800 0.060 0.000 2.247 57 G HA2 -0.179 3.955 3.960 0.105 0.000 0.111 57 G HA3 -0.179 3.798 3.960 0.029 0.000 0.111 57 G C -1.955 172.937 174.900 -0.013 0.000 1.045 57 G CA -0.478 44.657 45.100 0.058 0.000 0.715 57 G HN -0.257 8.099 8.290 0.111 0.000 0.485 58 Q N -2.527 117.291 119.800 0.030 0.000 2.297 58 Q HA 0.479 4.562 4.340 -0.427 0.000 0.268 58 Q C -1.217 174.881 176.000 0.165 0.000 1.045 58 Q CA -2.084 53.659 55.803 -0.100 0.000 0.861 58 Q CB 3.422 32.148 28.738 -0.020 0.000 1.344 58 Q HN -0.761 7.581 8.270 0.119 0.000 0.452 59 Y N -1.557 118.771 120.300 0.046 0.000 2.360 59 Y HA 0.183 4.836 4.550 0.026 -0.087 0.337 59 Y C -0.483 175.415 175.900 -0.004 0.000 1.039 59 Y CA -3.132 54.989 58.100 0.035 0.000 1.109 59 Y CB 1.128 39.625 38.460 0.063 0.000 1.201 59 Y HN -0.048 8.078 8.280 -0.258 0.000 0.458 60 L N 3.673 124.971 121.223 0.126 0.000 2.385 60 L HA 0.065 4.368 4.340 -0.062 0.000 0.281 60 L C -1.617 175.253 176.870 -0.000 0.000 1.106 60 L CA 0.042 54.860 54.840 -0.038 0.000 0.856 60 L CB 0.234 42.203 42.059 -0.150 0.000 1.186 60 L HN 0.819 9.007 8.230 0.131 0.121 0.453 61 A N 6.804 129.535 122.820 -0.147 0.000 2.498 61 A HA 0.592 5.303 4.320 0.424 -0.137 0.298 61 A C -2.607 174.779 177.584 -0.330 0.000 1.075 61 A CA -1.758 50.209 52.037 -0.117 0.000 0.714 61 A CB 4.074 22.886 19.000 -0.313 0.000 1.299 61 A HN 0.816 8.766 8.150 -0.333 0.000 0.407 62 M N 1.543 121.103 119.600 -0.066 0.000 2.101 62 M HA 0.553 5.173 4.480 -0.042 -0.166 0.340 62 M C -1.085 175.155 176.300 -0.100 0.000 1.057 62 M CA -0.259 55.011 55.300 -0.050 0.000 0.984 62 M CB 1.864 34.532 32.600 0.113 0.000 1.560 62 M HN 0.399 8.689 8.290 -0.001 0.000 0.435 63 D N 6.051 126.570 120.400 0.198 0.000 2.228 63 D HA 0.046 5.092 4.640 0.464 -0.128 0.259 63 D C 1.280 177.732 176.300 0.255 0.000 1.249 63 D CA 0.552 54.767 54.000 0.358 0.000 0.997 63 D CB 1.899 42.926 40.800 0.377 0.000 1.151 63 D HN -0.169 8.372 8.370 0.285 0.000 0.536 64 T N -7.235 107.510 114.554 0.318 0.000 3.067 64 T HA -0.138 4.668 4.350 0.761 0.000 0.261 64 T C -0.047 174.742 174.700 0.149 0.000 1.110 64 T CA 1.904 64.249 62.100 0.408 0.000 1.113 64 T CB 0.404 69.470 68.868 0.331 0.000 0.917 64 T HN 0.041 8.439 8.240 0.264 0.000 0.499 65 D N -1.090 119.337 120.400 0.044 0.000 2.363 65 D HA 0.017 4.629 4.640 -0.046 0.000 0.220 65 D C 0.674 176.841 176.300 -0.221 0.000 0.994 65 D CA 0.473 54.438 54.000 -0.058 0.000 0.890 65 D CB -0.280 40.509 40.800 -0.018 0.000 0.906 65 D HN -0.138 8.256 8.370 0.092 0.031 0.530 66 G N -1.371 107.226 108.800 -0.338 0.000 2.225 66 G HA2 -0.348 3.092 3.960 -0.867 0.000 0.254 66 G HA3 -0.348 3.228 3.960 -0.701 -0.037 0.254 66 G C -0.254 174.512 174.900 -0.224 0.000 0.988 66 G CA 0.351 45.111 45.100 -0.566 0.000 0.625 66 G HN -0.678 7.327 8.290 -0.191 0.170 0.527 67 L N -0.282 120.884 121.223 -0.095 0.000 2.453 67 L HA 0.028 4.346 4.340 -0.037 0.000 0.261 67 L C -1.024 175.880 176.870 0.055 0.000 1.179 67 L CA -0.473 54.359 54.840 -0.013 0.000 0.813 67 L CB 0.758 42.823 42.059 0.010 0.000 1.110 67 L HN -0.485 7.604 8.230 -0.078 0.094 0.466 68 L N -0.878 120.374 121.223 0.049 0.000 2.325 68 L HA 0.399 4.899 4.340 -0.012 -0.167 0.279 68 L C -0.784 176.148 176.870 0.104 0.000 1.054 68 L CA -0.509 54.347 54.840 0.028 0.000 0.804 68 L CB 1.068 43.124 42.059 -0.004 0.000 1.200 68 L HN 0.030 8.279 8.230 0.032 0.000 0.436 69 Y N -1.974 118.348 120.300 0.037 0.000 2.638 69 Y HA 0.378 4.930 4.550 0.003 0.000 0.335 69 Y C -2.128 173.794 175.900 0.036 0.000 1.155 69 Y CA -2.042 56.071 58.100 0.022 0.000 1.046 69 Y CB 2.546 41.019 38.460 0.020 0.000 1.303 69 Y HN 0.727 8.805 8.280 -0.337 0.000 0.460 70 G N 0.052 109.047 108.800 0.325 0.000 2.333 70 G HA2 0.024 4.295 3.960 0.076 0.000 0.290 70 G HA3 0.024 4.049 3.960 0.109 0.000 0.290 70 G C -0.952 174.148 174.900 0.335 0.000 1.150 70 G CA -0.758 44.458 45.100 0.192 0.000 0.895 70 G HN 0.285 8.755 8.290 0.300 0.000 0.444 71 S N 3.313 119.138 115.700 0.208 0.000 2.537 71 S HA 0.119 4.874 4.470 0.475 0.000 0.275 71 S C 0.946 175.503 174.600 -0.071 0.000 1.272 71 S CA -0.619 57.734 58.200 0.255 0.000 1.050 71 S CB 2.295 65.672 63.200 0.295 0.000 0.961 71 S HN -0.177 8.190 8.310 0.095 0.000 0.496 72 Q N 5.507 125.292 119.800 -0.024 0.000 2.167 72 Q HA -0.168 4.069 4.340 -0.172 0.000 0.202 72 Q C 0.076 175.987 176.000 -0.148 0.000 0.970 72 Q CA 2.268 58.005 55.803 -0.110 0.000 0.855 72 Q CB 0.475 29.189 28.738 -0.040 0.000 0.911 72 Q HN 0.566 8.871 8.270 0.059 0.000 0.438 73 T N -4.508 110.035 114.554 -0.018 0.000 2.924 73 T HA 0.343 4.752 4.350 0.097 0.000 0.291 73 T C -2.453 172.435 174.700 0.312 0.000 1.045 73 T CA -3.615 58.549 62.100 0.106 0.000 1.015 73 T CB 0.819 69.747 68.868 0.099 0.000 1.103 73 T HN -0.823 7.438 8.240 0.050 0.009 0.496 74 P HA 0.034 4.769 4.420 0.526 0.000 0.280 74 P C -1.579 175.865 177.300 0.240 0.000 1.300 74 P CA -0.459 62.857 63.100 0.360 0.000 0.785 74 P CB -0.235 31.511 31.700 0.076 0.000 0.874 75 N N 4.644 123.511 118.700 0.278 0.000 2.265 75 N HA 0.132 4.974 4.740 0.170 0.000 0.300 75 N C 0.590 176.223 175.510 0.205 0.000 1.148 75 N CA -2.132 51.044 53.050 0.209 0.000 0.772 75 N CB 2.367 40.971 38.487 0.195 0.000 1.434 75 N HN -0.631 7.960 8.380 0.352 0.000 0.481 76 E N 0.894 121.170 120.200 0.127 0.000 2.233 76 E HA -0.335 4.050 4.350 0.059 0.000 0.199 76 E C 1.116 177.712 176.600 -0.006 0.000 1.004 76 E CA 3.691 60.121 56.400 0.049 0.000 0.819 76 E CB -0.063 29.637 29.700 0.001 0.000 0.738 76 E HN 0.517 8.940 8.360 0.106 0.000 0.478 77 E N -1.982 118.251 120.200 0.054 0.000 2.153 77 E HA -0.241 4.045 4.350 -0.107 0.000 0.194 77 E C 1.107 177.714 176.600 0.013 0.000 0.988 77 E CA 2.594 58.988 56.400 -0.011 0.000 0.811 77 E CB -0.279 29.478 29.700 0.095 0.000 0.746 77 E HN 0.062 8.455 8.360 0.112 0.035 0.466 78 C N -3.934 115.490 119.300 0.207 0.000 2.468 78 C HA -0.098 4.831 4.460 0.450 -0.199 0.277 78 C C -0.949 174.289 174.990 0.414 0.000 1.400 78 C CA 2.412 61.672 59.018 0.403 0.000 1.770 78 C CB 0.174 28.189 27.740 0.458 0.000 1.905 78 C HN 0.707 8.916 8.230 0.226 0.156 0.519 79 L N -0.458 120.787 121.223 0.037 0.000 2.305 79 L HA 0.159 4.087 4.340 -0.687 0.000 0.281 79 L C -2.398 174.385 176.870 -0.144 0.000 1.085 79 L CA -0.061 54.537 54.840 -0.403 0.000 0.813 79 L CB 0.960 42.578 42.059 -0.736 0.000 1.157 79 L HN -0.671 7.405 8.230 0.030 0.171 0.436 80 F N 5.096 124.882 119.950 -0.274 0.000 2.611 80 F HA 0.744 5.304 4.527 -0.113 -0.101 0.324 80 F C -1.342 174.410 175.800 -0.080 0.000 1.061 80 F CA -2.227 55.696 58.000 -0.128 0.000 0.954 80 F CB 4.609 43.566 39.000 -0.072 0.000 1.301 80 F HN 0.600 8.947 8.300 0.078 0.000 0.482 81 L N -0.396 120.911 121.223 0.139 0.000 2.282 81 L HA 0.651 5.213 4.340 0.074 -0.178 0.288 81 L C -0.671 176.321 176.870 0.205 0.000 1.033 81 L CA -1.943 52.956 54.840 0.099 0.000 0.807 81 L CB -0.633 41.428 42.059 0.003 0.000 1.209 81 L HN 1.015 9.192 8.230 0.116 0.123 0.423 82 E N 4.618 124.945 120.200 0.212 0.000 2.191 82 E HA 0.727 5.451 4.350 0.227 -0.237 0.274 82 E C -1.245 175.422 176.600 0.112 0.000 0.948 82 E CA -1.749 54.790 56.400 0.232 0.000 0.802 82 E CB 3.036 32.964 29.700 0.381 0.000 1.137 82 E HN -0.203 8.253 8.360 0.160 0.000 0.397 83 R N 2.257 122.794 120.500 0.061 0.000 2.817 83 R HA 0.304 4.684 4.340 0.066 0.000 0.268 83 R C -2.257 174.079 176.300 0.060 0.000 1.027 83 R CA -1.285 54.851 56.100 0.060 0.000 0.928 83 R CB 3.702 34.037 30.300 0.059 0.000 1.228 83 R HN -0.337 7.936 8.270 0.005 0.000 0.469 84 L N 2.339 123.605 121.223 0.071 0.000 2.259 84 L HA 0.184 4.585 4.340 0.101 0.000 0.288 84 L C -0.793 176.136 176.870 0.098 0.000 1.051 84 L CA -0.842 54.050 54.840 0.087 0.000 0.824 84 L CB -0.350 41.754 42.059 0.076 0.000 1.206 84 L HN 0.260 8.527 8.230 0.063 0.000 0.429 85 E N 5.813 126.094 120.200 0.135 0.000 2.250 85 E HA 0.309 4.752 4.350 0.155 0.000 0.265 85 E C -0.952 175.749 176.600 0.168 0.000 1.033 85 E CA -1.897 54.606 56.400 0.172 0.000 0.888 85 E CB 2.779 32.610 29.700 0.217 0.000 1.151 85 E HN 0.336 8.784 8.360 0.147 0.000 0.412 86 E N 0.798 121.101 120.200 0.172 0.000 2.428 86 E HA -0.232 4.165 4.350 0.079 0.000 0.257 86 E C 0.183 176.860 176.600 0.128 0.000 1.197 86 E CA 1.479 57.951 56.400 0.120 0.000 0.974 86 E CB 0.633 30.401 29.700 0.114 0.000 0.976 86 E HN 0.507 8.999 8.360 0.220 0.000 0.463 87 N N -2.039 116.702 118.700 0.068 0.000 2.984 87 N HA -0.348 4.403 4.740 0.017 0.000 0.227 87 N C -1.378 174.079 175.510 -0.088 0.000 0.903 87 N CA 0.959 54.031 53.050 0.035 0.000 0.995 87 N CB -0.346 38.242 38.487 0.168 0.000 1.065 87 N HN 0.338 8.741 8.380 0.038 0.000 0.585 88 H N -6.085 112.897 119.070 -0.147 0.000 2.960 88 H HA -0.451 4.057 4.556 -0.080 0.000 0.325 88 H C -1.874 173.270 175.328 -0.308 0.000 1.301 88 H CA 1.043 56.967 56.048 -0.207 0.000 1.190 88 H CB -1.481 28.134 29.762 -0.246 0.000 1.462 88 H HN -0.305 7.933 8.280 0.071 0.085 0.442 89 Y N -2.720 117.704 120.300 0.207 0.000 2.562 89 Y HA 0.105 4.738 4.550 0.139 0.000 0.345 89 Y C -1.891 174.073 175.900 0.108 0.000 1.045 89 Y CA -1.567 56.622 58.100 0.149 0.000 1.028 89 Y CB 4.707 43.251 38.460 0.139 0.000 1.297 89 Y HN -0.643 7.790 8.280 0.254 0.000 0.463 90 N N 0.268 119.130 118.700 0.271 0.000 2.430 90 N HA 0.780 5.704 4.740 0.065 -0.146 0.298 90 N C -0.462 174.935 175.510 -0.189 0.000 1.130 90 N CA -1.036 52.032 53.050 0.030 0.000 0.894 90 N CB 2.497 40.975 38.487 -0.015 0.000 1.209 90 N HN 1.055 9.543 8.380 0.350 0.102 0.503 91 T N -3.325 111.030 114.554 -0.333 0.000 2.907 91 T HA 0.482 4.727 4.350 -0.411 -0.141 0.290 91 T C -1.502 172.847 174.700 -0.584 0.000 1.066 91 T CA -2.187 59.702 62.100 -0.351 0.000 1.012 91 T CB 3.270 72.180 68.868 0.070 0.000 1.184 91 T HN -0.011 8.096 8.240 -0.221 0.000 0.522 92 Y N -2.603 117.779 120.300 0.137 0.000 2.441 92 Y HA 0.664 5.548 4.550 0.137 -0.252 0.334 92 Y C -1.626 174.353 175.900 0.132 0.000 1.061 92 Y CA -1.430 56.748 58.100 0.129 0.000 1.032 92 Y CB 3.811 42.306 38.460 0.058 0.000 1.266 92 Y HN 0.316 8.644 8.280 0.080 0.000 0.441 93 I N 1.104 121.835 120.570 0.269 0.000 2.582 93 I HA 0.576 4.951 4.170 0.001 -0.204 0.292 93 I C -0.844 175.204 176.117 -0.115 0.000 1.066 93 I CA -1.879 59.421 61.300 -0.000 0.000 1.053 93 I CB 4.926 42.749 38.000 -0.294 0.000 1.241 93 I HN 0.444 8.906 8.210 0.294 -0.075 0.421 94 S N 5.406 120.847 115.700 -0.432 0.000 2.549 94 S HA -0.141 3.008 4.470 -2.200 0.000 0.283 94 S C 0.047 174.330 174.600 -0.530 0.000 1.320 94 S CA 0.981 58.548 58.200 -1.055 0.000 1.058 94 S CB 0.952 63.663 63.200 -0.816 0.000 0.882 94 S HN 0.455 8.642 8.310 -0.205 0.000 0.498 95 K N 6.711 126.813 120.400 -0.496 0.000 1.963 95 K HA -0.368 3.803 4.320 -0.247 0.000 0.216 95 K C 2.043 178.514 176.600 -0.215 0.000 1.045 95 K CA 3.671 59.791 56.287 -0.279 0.000 0.954 95 K CB 0.113 32.477 32.500 -0.226 0.000 0.732 95 K HN 0.053 7.907 8.250 -0.662 0.000 0.442 96 K N -5.114 115.204 120.400 -0.136 0.000 2.242 96 K HA -0.305 3.900 4.320 -0.192 0.000 0.206 96 K C -0.051 176.333 176.600 -0.360 0.000 1.045 96 K CA 2.099 58.295 56.287 -0.152 0.000 0.930 96 K CB -0.044 32.445 32.500 -0.019 0.000 0.726 96 K HN 0.309 8.485 8.250 -0.123 0.000 0.462 97 H N -4.279 114.556 119.070 -0.391 0.000 2.429 97 H HA 0.259 4.450 4.556 -0.609 0.000 0.237 97 H C -1.706 173.268 175.328 -0.590 0.000 1.378 97 H CA -1.402 54.289 56.048 -0.595 0.000 1.170 97 H CB -0.374 28.951 29.762 -0.727 0.000 1.671 97 H HN -0.574 7.573 8.280 -0.010 0.127 0.541 98 A N 1.209 123.814 122.820 -0.357 0.000 1.901 98 A HA 0.113 4.278 4.320 -0.334 -0.046 0.210 98 A C 1.700 179.089 177.584 -0.326 0.000 1.208 98 A CA 1.990 53.836 52.037 -0.320 0.000 0.644 98 A CB 0.651 19.508 19.000 -0.238 0.000 0.863 98 A HN 0.077 8.031 8.150 -0.325 0.000 0.454 99 E N -1.277 118.738 120.200 -0.308 0.000 2.409 99 E HA -0.238 3.996 4.350 -0.193 0.000 0.198 99 E C 0.638 177.054 176.600 -0.306 0.000 1.024 99 E CA 1.914 58.163 56.400 -0.251 0.000 0.861 99 E CB -0.483 29.094 29.700 -0.205 0.000 0.788 99 E HN 0.293 8.470 8.360 -0.305 0.000 0.521 100 K N -5.530 114.549 120.400 -0.535 0.000 2.486 100 K HA -0.012 4.064 4.320 -0.407 0.000 0.194 100 K C -0.978 175.331 176.600 -0.486 0.000 1.033 100 K CA -0.174 55.666 56.287 -0.746 0.000 1.004 100 K CB -0.227 31.206 32.500 -1.779 0.000 0.798 100 K HN -0.027 7.802 8.250 -0.619 0.049 0.495 101 N N -3.424 115.069 118.700 -0.345 0.000 2.667 101 N HA -0.379 4.223 4.740 -0.328 -0.058 0.263 101 N C -1.502 174.040 175.510 0.052 0.000 1.038 101 N CA 0.966 53.909 53.050 -0.178 0.000 0.749 101 N CB -1.847 36.643 38.487 0.005 0.000 0.892 101 N HN -0.134 7.827 8.380 -0.378 0.193 0.546 102 W N -3.519 117.567 121.300 -0.357 0.000 2.529 102 W HA 0.413 5.246 4.660 -0.023 -0.187 0.321 102 W C -1.173 175.121 176.519 -0.375 0.000 1.047 102 W CA -3.107 54.118 57.345 -0.200 0.000 1.216 102 W CB 1.068 30.474 29.460 -0.090 0.000 1.357 102 W HN -0.612 7.409 8.180 -0.264 0.000 0.489 103 F N -0.842 119.215 119.950 0.178 0.000 2.522 103 F HA 0.779 5.625 4.527 0.124 -0.245 0.324 103 F C 0.793 176.586 175.800 -0.011 0.000 1.077 103 F CA -2.340 55.701 58.000 0.068 0.000 0.944 103 F CB 3.727 42.717 39.000 -0.017 0.000 1.175 103 F HN 0.338 8.927 8.300 0.482 0.000 0.468 104 V N 3.873 123.828 119.914 0.069 0.000 2.313 104 V HA -0.015 4.116 4.120 0.017 0.000 0.252 104 V C -0.933 174.862 176.094 -0.498 0.000 1.112 104 V CA -0.127 62.116 62.300 -0.095 0.000 0.984 104 V CB -0.969 30.824 31.823 -0.051 0.000 1.157 104 V HN -0.220 8.030 8.190 0.100 0.000 0.493 105 G N 5.114 113.814 108.800 -0.167 0.000 2.658 105 G HA2 0.646 4.617 3.960 -0.076 0.000 0.292 105 G HA3 0.646 4.616 3.960 -0.074 -0.055 0.292 105 G C -2.947 172.041 174.900 0.147 0.000 1.320 105 G CA -1.763 43.311 45.100 -0.044 0.000 0.933 105 G HN -0.591 7.680 8.290 -0.033 0.000 0.476 106 L N -2.012 119.323 121.223 0.187 0.000 2.350 106 L HA 0.857 5.434 4.340 0.041 -0.212 0.260 106 L C -0.822 176.045 176.870 -0.005 0.000 1.015 106 L CA -1.140 53.742 54.840 0.070 0.000 0.821 106 L CB 4.483 46.578 42.059 0.059 0.000 1.370 106 L HN -0.495 7.886 8.230 0.252 0.000 0.416 107 K N -0.298 120.068 120.400 -0.057 0.000 2.440 107 K HA 0.028 4.316 4.320 -0.052 0.000 0.252 107 K C 1.495 178.022 176.600 -0.122 0.000 1.044 107 K CA -0.406 55.837 56.287 -0.075 0.000 0.962 107 K CB 0.673 33.130 32.500 -0.071 0.000 1.269 107 K HN 0.701 8.782 8.250 -0.067 0.128 0.505 108 K N -0.997 119.343 120.400 -0.100 0.000 2.365 108 K HA -0.140 4.131 4.320 -0.081 0.000 0.197 108 K C -0.089 176.414 176.600 -0.161 0.000 1.042 108 K CA 1.705 57.936 56.287 -0.095 0.000 0.987 108 K CB -0.178 32.299 32.500 -0.039 0.000 0.779 108 K HN 0.389 8.594 8.250 -0.075 0.000 0.484 109 N N -4.078 114.523 118.700 -0.165 0.000 2.383 109 N HA -0.022 4.640 4.740 -0.130 0.000 0.192 109 N C -0.199 175.152 175.510 -0.266 0.000 1.141 109 N CA -0.400 52.551 53.050 -0.163 0.000 0.851 109 N CB -0.008 38.420 38.487 -0.099 0.000 0.976 109 N HN -0.553 7.713 8.380 -0.132 0.034 0.465 110 G N -1.394 107.140 108.800 -0.444 0.000 2.225 110 G HA2 -0.382 3.162 3.960 -0.694 0.000 0.264 110 G HA3 -0.382 3.246 3.960 -0.554 0.000 0.264 110 G C -1.101 173.668 174.900 -0.217 0.000 1.060 110 G CA 0.547 45.338 45.100 -0.515 0.000 0.833 110 G HN -0.650 7.191 8.290 -0.438 0.187 0.498 111 S N -0.974 114.633 115.700 -0.155 0.000 2.532 111 S HA 0.270 4.698 4.470 -0.071 0.000 0.301 111 S C -0.486 174.086 174.600 -0.047 0.000 1.083 111 S CA -1.780 56.371 58.200 -0.082 0.000 1.025 111 S CB 2.619 65.777 63.200 -0.070 0.000 1.056 111 S HN -0.495 7.715 8.310 -0.167 0.000 0.494 112 C N 2.491 121.778 119.300 -0.022 0.000 2.653 112 C HA -0.036 4.548 4.460 0.032 -0.104 0.421 112 C C -0.267 174.714 174.990 -0.015 0.000 1.334 112 C CA 0.005 59.025 59.018 0.003 0.000 1.885 112 C CB 0.695 28.440 27.740 0.009 0.000 2.645 112 C HN 0.783 8.999 8.230 -0.023 0.000 0.601 113 K N 4.920 125.317 120.400 -0.004 0.000 2.262 113 K HA 0.013 4.311 4.320 -0.037 0.000 0.282 113 K C -0.235 176.333 176.600 -0.054 0.000 1.066 113 K CA -0.994 55.278 56.287 -0.026 0.000 0.901 113 K CB 1.077 33.569 32.500 -0.013 0.000 1.089 113 K HN 0.742 8.883 8.250 0.024 0.123 0.476 114 R N 5.621 126.068 120.500 -0.090 0.000 2.547 114 R HA -0.324 3.916 4.340 -0.167 0.000 0.269 114 R C 1.468 177.627 176.300 -0.235 0.000 0.968 114 R CA 1.727 57.725 56.100 -0.170 0.000 1.101 114 R CB 0.303 30.494 30.300 -0.183 0.000 0.898 114 R HN 0.574 8.797 8.270 -0.077 0.000 0.416 115 G N 2.926 111.478 108.800 -0.414 0.000 2.480 115 G HA2 -0.165 3.719 3.960 -0.127 0.000 0.216 115 G HA3 -0.165 3.330 3.960 -0.775 0.000 0.216 115 G C -0.663 173.781 174.900 -0.761 0.000 1.200 115 G CA 1.332 46.115 45.100 -0.528 0.000 0.782 115 G HN -0.202 7.654 8.290 -0.452 0.163 0.554 116 P HA 0.104 4.372 4.420 -0.252 0.000 0.269 116 P C -1.450 175.739 177.300 -0.185 0.000 1.601 116 P CA -0.070 62.691 63.100 -0.565 0.000 0.831 116 P CB -1.483 29.977 31.700 -0.400 0.000 1.688 117 R N -2.721 117.696 120.500 -0.138 0.000 2.544 117 R HA 0.181 4.510 4.340 -0.018 0.000 0.426 117 R C -0.738 175.570 176.300 0.012 0.000 0.943 117 R CA -0.327 55.745 56.100 -0.047 0.000 1.162 117 R CB 1.686 31.943 30.300 -0.072 0.000 1.588 117 R HN 0.344 8.393 8.270 -0.155 0.128 0.563 118 T N -0.176 114.419 114.554 0.068 0.000 2.940 118 T HA 0.264 4.636 4.350 0.037 0.000 0.288 118 T C -1.681 173.067 174.700 0.080 0.000 1.033 118 T CA -1.720 60.446 62.100 0.110 0.000 1.033 118 T CB 1.958 71.004 68.868 0.296 0.000 1.079 118 T HN -0.463 7.830 8.240 0.087 0.000 0.496 119 H N -1.176 117.837 119.070 -0.095 0.000 2.902 119 H HA 0.122 4.722 4.556 0.074 0.000 0.297 119 H C -1.053 174.141 175.328 -0.223 0.000 1.406 119 H CA -0.395 55.613 56.048 -0.067 0.000 1.134 119 H CB 3.284 33.072 29.762 0.043 0.000 1.833 119 H HN 0.049 8.254 8.280 -0.125 0.000 0.527 120 Y N 0.768 121.077 120.300 0.015 0.000 2.359 120 Y HA -0.049 4.365 4.550 -0.225 0.000 0.330 120 Y C 0.870 176.720 175.900 -0.082 0.000 1.143 120 Y CA 0.997 59.037 58.100 -0.099 0.000 1.318 120 Y CB 0.438 38.894 38.460 -0.007 0.000 1.234 120 Y HN 0.210 8.791 8.280 0.501 0.000 0.522 121 G N 5.640 114.128 108.800 -0.519 0.000 2.201 121 G HA2 -0.319 3.313 3.960 -0.547 0.000 0.212 121 G HA3 -0.319 3.446 3.960 -0.326 0.000 0.212 121 G C -1.203 173.562 174.900 -0.224 0.000 0.994 121 G CA -0.445 44.402 45.100 -0.421 0.000 0.644 121 G HN 0.315 8.260 8.290 -0.575 0.000 0.508 122 Q N 0.394 120.082 119.800 -0.186 0.000 2.227 122 Q HA 0.062 4.340 4.340 -0.104 0.000 0.245 122 Q C -0.844 175.080 176.000 -0.126 0.000 0.926 122 Q CA -0.761 54.964 55.803 -0.130 0.000 0.895 122 Q CB 0.820 29.490 28.738 -0.114 0.000 1.230 122 Q HN -0.668 7.421 8.270 -0.203 0.059 0.450 123 K N 2.084 122.428 120.400 -0.093 0.000 2.437 123 K HA -0.028 4.231 4.320 -0.102 0.000 0.198 123 K C -0.287 176.251 176.600 -0.103 0.000 1.024 123 K CA 0.260 56.490 56.287 -0.096 0.000 1.148 123 K CB -0.322 32.141 32.500 -0.062 0.000 0.860 123 K HN 0.724 8.928 8.250 -0.077 0.000 0.515 124 A N -1.037 121.731 122.820 -0.087 0.000 1.924 124 A HA 0.036 4.368 4.320 0.020 0.000 0.211 124 A C 1.461 178.988 177.584 -0.095 0.000 1.198 124 A CA 2.009 54.022 52.037 -0.039 0.000 0.657 124 A CB -0.288 18.686 19.000 -0.043 0.000 0.852 124 A HN 0.100 8.102 8.150 -0.103 0.086 0.454 125 I N -7.006 113.451 120.570 -0.189 0.000 2.252 125 I HA -0.296 3.700 4.170 -0.291 0.000 0.245 125 I C -0.347 175.654 176.117 -0.192 0.000 1.102 125 I CA 1.618 62.763 61.300 -0.259 0.000 1.385 125 I CB 0.045 37.765 38.000 -0.466 0.000 1.064 125 I HN -0.741 7.351 8.210 -0.197 0.000 0.414 126 L N 0.720 121.875 121.223 -0.113 0.000 2.638 126 L HA -0.289 4.067 4.340 0.026 0.000 0.273 126 L C -1.351 175.510 176.870 -0.014 0.000 1.147 126 L CA 0.908 55.690 54.840 -0.097 0.000 0.941 126 L CB -1.629 40.314 42.059 -0.192 0.000 1.251 126 L HN -0.887 7.262 8.230 -0.134 0.000 0.479 127 F N 4.435 124.289 119.950 -0.160 0.000 2.532 127 F HA 0.642 5.295 4.527 -0.094 -0.182 0.321 127 F C -1.656 174.249 175.800 0.175 0.000 1.089 127 F CA -3.442 54.543 58.000 -0.024 0.000 0.926 127 F CB 4.375 43.426 39.000 0.086 0.000 1.168 127 F HN 1.190 9.471 8.300 0.175 0.124 0.459 128 L N 3.000 124.443 121.223 0.367 0.000 2.372 128 L HA 0.602 5.168 4.340 0.376 0.000 0.273 128 L C -2.013 175.019 176.870 0.269 0.000 0.989 128 L CA -3.832 51.240 54.840 0.387 0.000 0.841 128 L CB 3.952 46.308 42.059 0.494 0.000 1.225 128 L HN -0.178 8.206 8.230 0.255 0.000 0.414 129 P HA 0.429 5.217 4.420 0.154 -0.276 0.274 129 P C -1.093 176.256 177.300 0.082 0.000 1.291 129 P CA -1.319 61.883 63.100 0.170 0.000 0.815 129 P CB -0.273 31.550 31.700 0.206 0.000 0.897 130 L N 5.463 126.705 121.223 0.031 0.000 2.375 130 L HA 0.361 4.695 4.340 -0.010 0.000 0.271 130 L C -1.012 175.818 176.870 -0.066 0.000 1.107 130 L CA -3.558 51.267 54.840 -0.024 0.000 0.806 130 L CB -0.667 41.380 42.059 -0.019 0.000 1.146 130 L HN 0.176 8.427 8.230 0.034 0.000 0.447 131 P HA 0.184 4.585 4.420 -0.032 0.000 0.281 131 P C -1.435 175.823 177.300 -0.069 0.000 1.252 131 P CA -0.737 62.340 63.100 -0.038 0.000 0.778 131 P CB 0.590 32.286 31.700 -0.007 0.000 0.895 132 V N 4.718 124.588 119.914 -0.074 0.000 3.078 132 V HA 0.298 4.371 4.120 -0.078 0.000 0.311 132 V C -2.177 173.888 176.094 -0.048 0.000 1.138 132 V CA -1.659 60.589 62.300 -0.087 0.000 1.007 132 V CB 3.465 35.193 31.823 -0.158 0.000 1.045 132 V HN 0.297 8.453 8.190 -0.057 0.000 0.432 133 S N 2.041 117.717 115.700 -0.039 0.000 3.066 133 S HA -0.203 4.254 4.470 -0.022 0.000 0.845 133 S C -2.184 172.412 174.600 -0.007 0.000 0.957 133 S CA 0.420 58.605 58.200 -0.024 0.000 1.344 133 S CB 0.448 63.629 63.200 -0.032 0.000 0.987 133 S HN 0.114 8.399 8.310 -0.042 0.000 0.359 134 S N 3.819 119.518 115.700 -0.000 0.000 2.472 134 S HA 0.230 4.717 4.470 0.028 0.000 0.303 134 S C -0.949 173.657 174.600 0.011 0.000 1.099 134 S CA -0.155 58.054 58.200 0.016 0.000 1.077 134 S CB 1.454 64.665 63.200 0.020 0.000 1.031 134 S HN -0.008 8.300 8.310 -0.004 0.000 0.487 135 D N 7.052 127.462 120.400 0.017 0.000 2.469 135 D HA 0.208 4.849 4.640 0.001 0.000 0.251 135 D C -0.347 175.963 176.300 0.018 0.000 1.173 135 D CA -0.806 53.194 54.000 0.000 0.000 0.882 135 D CB 1.478 42.258 40.800 -0.034 0.000 1.129 135 D HN 0.125 8.517 8.370 0.037 0.000 0.549 136 L N 2.666 123.906 121.223 0.029 0.000 2.294 136 L HA -0.149 4.228 4.340 0.062 0.000 0.203 136 L C 0.458 177.366 176.870 0.064 0.000 1.150 136 L CA 0.606 55.475 54.840 0.048 0.000 0.847 136 L CB 0.400 42.482 42.059 0.038 0.000 1.231 136 L HN 0.104 8.347 8.230 0.021 0.000 0.568 137 E N -2.084 118.170 120.200 0.090 0.000 2.596 137 E HA -0.367 4.084 4.350 0.168 0.000 0.154 137 E C -1.294 175.426 176.600 0.199 0.000 1.849 137 E CA 0.685 57.178 56.400 0.155 0.000 0.629 137 E CB -0.238 29.541 29.700 0.132 0.000 1.066 137 E HN -0.092 8.312 8.360 0.075 0.000 0.334 138 H N 2.584 121.696 119.070 0.070 0.000 2.638 138 H HA 0.335 4.963 4.556 0.119 0.000 0.317 138 H C -0.574 174.678 175.328 -0.125 0.000 1.006 138 H CA -0.625 55.443 56.048 0.032 0.000 1.222 138 H CB 0.047 29.808 29.762 -0.002 0.000 1.419 138 H HN 0.101 8.457 8.280 0.126 0.000 0.489 139 H N 5.052 124.221 119.070 0.165 0.000 2.754 139 H HA 0.245 4.742 4.556 -0.099 0.000 0.352 139 H C -0.896 174.466 175.328 0.057 0.000 1.213 139 H CA -0.737 55.319 56.048 0.013 0.000 1.244 139 H CB 1.954 31.715 29.762 -0.002 0.000 1.843 139 H HN 0.484 8.990 8.280 0.377 0.000 0.587 140 H N -1.986 117.158 119.070 0.125 0.000 2.864 140 H HA 0.231 4.803 4.556 0.027 0.000 0.354 140 H C -0.944 174.471 175.328 0.144 0.000 1.208 140 H CA -1.077 55.023 56.048 0.086 0.000 1.191 140 H CB 2.106 31.908 29.762 0.066 0.000 1.889 140 H HN 0.210 8.652 8.280 0.271 0.000 0.574 141 H N 0.215 119.353 119.070 0.113 0.000 2.548 141 H HA 0.151 4.770 4.556 0.105 0.000 0.331 141 H C -0.430 174.903 175.328 0.008 0.000 1.093 141 H CA 0.367 56.446 56.048 0.052 0.000 1.367 141 H CB 0.788 30.552 29.762 0.003 0.000 1.455 141 H HN 0.089 8.536 8.280 0.279 0.000 0.519 142 H N 1.575 120.586 119.070 -0.098 0.000 2.463 142 H HA 0.196 4.720 4.556 -0.053 0.000 0.332 142 H C -0.072 175.296 175.328 0.067 0.000 1.127 142 H CA -0.335 55.697 56.048 -0.026 0.000 1.238 142 H CB 0.995 30.747 29.762 -0.016 0.000 1.478 142 H HN 0.206 8.446 8.280 -0.067 0.000 0.499 143 H N 0.000 118.929 119.070 -0.235 0.000 2.539 143 H HA 0.000 4.521 4.556 -0.058 0.000 0.296 143 H CA 0.000 55.974 56.048 -0.123 0.000 1.023 143 H CB 0.000 29.658 29.762 -0.174 0.000 1.292 143 H HN 0.000 8.206 8.280 -0.123 0.000 0.496