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 2kdv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDDDGYRPN VGIVICNRQG QVMWARRFGQ HSWQFPQGGI NPGESAEQAM DATA SEQUENCE YRELFEEVGL SRKDVRILAS TRNWLRYKLP KRLVRWDTKP VCIGQKQKWF DATA SEQUENCE LLQLVSGDAE INMQTSSTPE FDGWRWVSYW YPVRQVVSFK RDVYRRVMKE DATA SEQUENCE FASVVMSLQE NTPK 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 4.467 4.480 -0.022 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 I N 2.542 123.094 120.570 -0.029 0.000 2.608 2 I HA 0.207 4.357 4.170 -0.032 0.000 0.295 2 I C -0.873 175.231 176.117 -0.021 0.000 1.049 2 I CA -0.787 60.493 61.300 -0.034 0.000 1.063 2 I CB 2.590 40.558 38.000 -0.054 0.000 1.248 2 I HN -0.031 8.164 8.210 -0.025 0.000 0.424 3 D N 4.116 124.510 120.400 -0.010 0.000 2.077 3 D HA -0.181 4.451 4.640 -0.012 0.000 0.197 3 D C -0.376 175.923 176.300 -0.002 0.000 0.983 3 D CA 2.475 56.472 54.000 -0.005 0.000 0.841 3 D CB 1.383 42.182 40.800 -0.000 0.000 0.992 3 D HN 0.422 8.790 8.370 -0.003 0.000 0.450 4 D N -5.461 114.945 120.400 0.010 0.000 1.948 4 D HA 0.024 4.663 4.640 -0.001 0.000 0.376 4 D C -0.802 175.504 176.300 0.011 0.000 1.209 4 D CA 1.357 55.362 54.000 0.008 0.000 1.207 4 D CB 1.062 41.870 40.800 0.013 0.000 1.980 4 D HN -0.182 8.204 8.370 0.027 0.000 0.471 5 D N -0.399 120.029 120.400 0.047 0.000 2.358 5 D HA 0.089 4.745 4.640 0.027 0.000 0.224 5 D C 0.398 176.655 176.300 -0.071 0.000 1.123 5 D CA -1.025 53.006 54.000 0.053 0.000 0.833 5 D CB 0.178 41.071 40.800 0.155 0.000 0.946 5 D HN 0.062 8.481 8.370 0.081 0.000 0.505 6 G N -2.589 106.134 108.800 -0.128 0.000 2.175 6 G HA2 -0.332 3.592 3.960 -0.205 0.000 0.244 6 G HA3 -0.332 3.429 3.960 -0.359 -0.016 0.244 6 G C -1.669 172.968 174.900 -0.438 0.000 0.982 6 G CA 0.075 45.003 45.100 -0.287 0.000 0.641 6 G HN -0.086 8.061 8.290 -0.057 0.109 0.527 7 Y N -0.544 119.708 120.300 -0.080 0.000 2.403 7 Y HA 0.579 5.287 4.550 -0.106 -0.221 0.323 7 Y C -0.761 175.083 175.900 -0.094 0.000 1.226 7 Y CA -1.705 56.338 58.100 -0.095 0.000 1.235 7 Y CB 2.531 40.933 38.460 -0.097 0.000 1.248 7 Y HN -0.720 7.525 8.280 0.035 0.056 0.489 8 R N -3.008 117.529 120.500 0.061 0.000 2.651 8 R HA 0.552 4.893 4.340 0.002 0.000 0.278 8 R C -2.848 173.451 176.300 -0.003 0.000 1.010 8 R CA -3.213 52.890 56.100 0.005 0.000 0.896 8 R CB 1.716 32.002 30.300 -0.023 0.000 1.211 8 R HN -0.076 8.242 8.270 0.081 0.000 0.456 9 P HA 0.366 4.891 4.420 -0.033 -0.125 0.284 9 P C -1.330 176.013 177.300 0.071 0.000 1.253 9 P CA -1.159 61.938 63.100 -0.005 0.000 0.800 9 P CB 0.983 32.654 31.700 -0.047 0.000 0.961 10 N N 1.551 120.345 118.700 0.157 0.000 2.396 10 N HA 0.490 5.358 4.740 0.041 -0.104 0.275 10 N C -2.292 173.262 175.510 0.073 0.000 1.218 10 N CA -0.260 52.839 53.050 0.081 0.000 0.812 10 N CB 4.211 42.720 38.487 0.037 0.000 1.592 10 N HN 0.466 9.009 8.380 0.272 0.000 0.480 11 V N -3.160 116.704 119.914 -0.084 0.000 3.040 11 V HA 1.081 5.245 4.120 -0.249 -0.193 0.312 11 V C -2.197 173.608 176.094 -0.482 0.000 1.115 11 V CA -3.664 58.514 62.300 -0.203 0.000 0.998 11 V CB 3.415 35.214 31.823 -0.040 0.000 1.042 11 V HN 1.043 9.069 8.190 -0.097 0.105 0.433 12 G N -0.469 107.877 108.800 -0.758 0.000 2.672 12 G HA2 0.858 4.622 3.960 -0.487 0.000 0.292 12 G HA3 0.858 3.457 3.960 -2.269 0.000 0.292 12 G C -2.857 171.992 174.900 -0.086 0.000 1.375 12 G CA -1.251 43.327 45.100 -0.871 0.000 0.890 12 G HN 0.409 8.338 8.290 -0.602 0.000 0.476 13 I N 0.348 121.009 120.570 0.152 0.000 2.608 13 I HA 0.715 5.214 4.170 0.255 -0.176 0.295 13 I C -1.384 174.833 176.117 0.166 0.000 1.049 13 I CA -0.979 60.436 61.300 0.192 0.000 1.063 13 I CB 4.679 42.726 38.000 0.078 0.000 1.248 13 I HN 0.519 8.825 8.210 0.159 0.000 0.424 14 V N 2.143 122.100 119.914 0.070 0.000 2.656 14 V HA 0.278 4.254 4.120 -0.239 0.000 0.307 14 V C -1.900 174.182 176.094 -0.020 0.000 1.051 14 V CA -2.428 59.791 62.300 -0.135 0.000 0.893 14 V CB 3.284 34.912 31.823 -0.324 0.000 0.999 14 V HN 0.818 9.110 8.190 0.170 0.000 0.426 15 I N 4.052 124.582 120.570 -0.067 0.000 2.474 15 I HA 1.014 5.501 4.170 0.095 -0.260 0.294 15 I C 0.003 176.179 176.117 0.099 0.000 1.005 15 I CA -2.349 58.968 61.300 0.028 0.000 1.113 15 I CB 2.260 40.263 38.000 0.004 0.000 1.289 15 I HN 0.420 8.536 8.210 -0.156 0.000 0.436 16 C N 3.281 122.734 119.300 0.255 0.000 2.719 16 C HA 1.020 5.992 4.460 0.615 -0.142 0.327 16 C C -0.920 174.316 174.990 0.410 0.000 1.238 16 C CA -3.442 55.821 59.018 0.409 0.000 1.727 16 C CB 3.965 31.864 27.740 0.266 0.000 2.256 16 C HN 0.060 8.424 8.230 0.223 0.000 0.489 17 N N -0.049 118.846 118.700 0.325 0.000 2.518 17 N HA 0.219 4.996 4.740 0.063 0.000 0.284 17 N C 0.783 176.323 175.510 0.050 0.000 1.230 17 N CA -1.629 51.455 53.050 0.056 0.000 0.941 17 N CB 0.795 39.127 38.487 -0.259 0.000 1.219 17 N HN 0.270 8.878 8.380 0.380 0.000 0.560 18 R N -2.918 117.583 120.500 0.003 0.000 2.328 18 R HA -0.100 4.266 4.340 0.044 0.000 0.200 18 R C 0.311 176.613 176.300 0.002 0.000 0.983 18 R CA 1.480 57.589 56.100 0.015 0.000 1.062 18 R CB -1.020 29.281 30.300 0.003 0.000 0.956 18 R HN 0.524 8.775 8.270 -0.032 0.000 0.479 19 Q N -3.293 116.493 119.800 -0.024 0.000 2.360 19 Q HA 0.133 4.456 4.340 -0.029 0.000 0.202 19 Q C 1.012 176.991 176.000 -0.034 0.000 0.915 19 Q CA -1.149 54.631 55.803 -0.039 0.000 0.943 19 Q CB 0.354 29.043 28.738 -0.082 0.000 1.064 19 Q HN -0.443 7.999 8.270 -0.036 -0.193 0.511 20 G N -0.787 108.024 108.800 0.018 0.000 2.147 20 G HA2 -0.409 3.677 3.960 0.209 0.000 0.244 20 G HA3 -0.409 3.534 3.960 -0.029 0.000 0.244 20 G C -0.782 173.991 174.900 -0.213 0.000 1.005 20 G CA 0.369 45.473 45.100 0.007 0.000 0.713 20 G HN -0.285 8.020 8.290 0.053 0.017 0.515 21 Q N -1.538 118.248 119.800 -0.023 0.000 2.222 21 Q HA 0.605 5.035 4.340 -0.097 -0.148 0.252 21 Q C -0.681 175.516 176.000 0.329 0.000 0.926 21 Q CA -0.644 55.207 55.803 0.080 0.000 0.899 21 Q CB 2.243 31.084 28.738 0.171 0.000 1.250 21 Q HN -0.258 8.318 8.270 0.035 -0.286 0.441 22 V N -3.193 116.879 119.914 0.263 0.000 2.667 22 V HA 0.931 5.369 4.120 0.210 -0.193 0.308 22 V C -1.187 174.906 176.094 -0.002 0.000 1.048 22 V CA -3.509 58.892 62.300 0.168 0.000 0.928 22 V CB 3.036 34.902 31.823 0.073 0.000 1.004 22 V HN 1.022 9.199 8.190 0.159 0.108 0.444 23 M N 4.634 123.915 119.600 -0.530 0.000 2.248 23 M HA 0.048 3.996 4.480 -1.093 -0.124 0.337 23 M C -1.524 174.765 176.300 -0.019 0.000 1.121 23 M CA 1.608 56.455 55.300 -0.756 0.000 1.155 23 M CB 1.604 33.621 32.600 -0.971 0.000 1.514 23 M HN 0.390 8.404 8.290 -0.461 0.000 0.452 24 W N 6.075 127.301 121.300 -0.122 0.000 3.138 24 W HA 0.335 5.069 4.660 0.123 0.000 0.331 24 W C -3.570 173.006 176.519 0.096 0.000 1.166 24 W CA -1.156 56.215 57.345 0.043 0.000 1.212 24 W CB 4.214 33.681 29.460 0.012 0.000 1.399 24 W HN 0.415 8.639 8.180 0.074 0.000 0.514 25 A N 4.688 127.703 122.820 0.325 0.000 2.485 25 A HA 0.682 5.321 4.320 0.371 -0.096 0.292 25 A C -2.961 174.674 177.584 0.085 0.000 1.147 25 A CA -1.376 50.663 52.037 0.003 0.000 0.750 25 A CB 4.242 22.465 19.000 -1.294 0.000 1.331 25 A HN 0.913 9.060 8.150 -0.005 0.000 0.419 26 R N -0.278 120.102 120.500 -0.200 0.000 2.476 26 R HA 0.534 4.943 4.340 -0.087 -0.121 0.305 26 R C -1.100 175.273 176.300 0.121 0.000 0.965 26 R CA -1.529 54.407 56.100 -0.273 0.000 0.867 26 R CB 3.697 33.269 30.300 -1.214 0.000 1.176 26 R HN 0.716 8.718 8.270 -0.273 0.105 0.447 27 R N 6.691 127.327 120.500 0.225 0.000 2.539 27 R HA 0.036 4.833 4.340 0.548 -0.128 0.275 27 R C -0.417 175.962 176.300 0.131 0.000 1.077 27 R CA 0.058 56.339 56.100 0.301 0.000 1.097 27 R CB 1.615 32.028 30.300 0.188 0.000 1.018 27 R HN -0.009 8.331 8.270 0.116 0.000 0.483 28 F N 6.580 126.523 119.950 -0.013 0.000 2.623 28 F HA -0.262 4.237 4.527 -0.046 0.000 0.383 28 F C 1.171 176.905 175.800 -0.111 0.000 1.077 28 F CA 2.500 60.466 58.000 -0.058 0.000 1.268 28 F CB 0.342 39.307 39.000 -0.058 0.000 1.053 28 F HN 0.062 8.428 8.300 0.270 0.096 0.571 29 G N 5.841 114.216 108.800 -0.708 0.000 2.220 29 G HA2 -0.511 3.027 3.960 -0.703 0.000 0.269 29 G HA3 -0.511 3.153 3.960 -0.494 0.000 0.269 29 G C -0.684 173.908 174.900 -0.513 0.000 0.977 29 G CA 0.253 44.981 45.100 -0.621 0.000 0.634 29 G HN 0.756 8.523 8.290 -0.872 0.000 0.539 30 Q N -0.587 118.964 119.800 -0.416 0.000 2.222 30 Q HA 0.025 4.174 4.340 -0.320 0.000 0.211 30 Q C -0.946 174.643 176.000 -0.685 0.000 1.013 30 Q CA -1.200 54.376 55.803 -0.379 0.000 0.993 30 Q CB 1.065 29.714 28.738 -0.149 0.000 1.151 30 Q HN -0.359 7.529 8.270 -0.344 0.176 0.544 31 H N -3.569 115.444 119.070 -0.095 0.000 3.052 31 H HA 0.109 4.531 4.556 -0.223 0.000 0.257 31 H C -0.332 174.934 175.328 -0.103 0.000 1.193 31 H CA -0.545 55.425 56.048 -0.130 0.000 1.072 31 H CB 1.250 30.976 29.762 -0.061 0.000 1.685 31 H HN 0.375 8.599 8.280 -0.093 0.000 0.630 32 S N 1.076 116.786 115.700 0.017 0.000 2.593 32 S HA 0.118 4.767 4.470 0.297 0.000 0.297 32 S C -1.784 172.927 174.600 0.185 0.000 1.112 32 S CA -0.905 57.389 58.200 0.157 0.000 1.043 32 S CB 1.989 65.260 63.200 0.120 0.000 1.054 32 S HN -0.167 8.053 8.310 -0.047 0.062 0.516 33 W N -0.882 120.570 121.300 0.254 0.000 2.781 33 W HA 0.212 5.172 4.660 0.321 -0.108 0.345 33 W C -1.116 175.332 176.519 -0.118 0.000 1.085 33 W CA -0.928 56.650 57.345 0.389 0.000 1.198 33 W CB 2.962 32.922 29.460 0.834 0.000 1.423 33 W HN 0.077 8.673 8.180 0.693 0.000 0.532 34 Q N -5.572 113.989 119.800 -0.399 0.000 2.590 34 Q HA 0.428 4.343 4.340 -0.708 0.000 0.295 34 Q C -1.446 173.948 176.000 -1.011 0.000 0.973 34 Q CA -1.976 53.434 55.803 -0.654 0.000 0.768 34 Q CB 3.831 32.556 28.738 -0.022 0.000 1.479 34 Q HN 0.783 8.951 8.270 -0.170 0.000 0.419 35 F N -0.332 119.227 119.950 -0.652 0.000 2.389 35 F HA 0.279 4.554 4.527 -0.421 0.000 0.337 35 F C -1.242 174.581 175.800 0.039 0.000 1.112 35 F CA -2.128 55.663 58.000 -0.349 0.000 1.192 35 F CB -1.043 37.727 39.000 -0.384 0.000 1.185 35 F HN -0.399 7.458 8.300 -0.738 0.000 0.552 36 P HA 0.056 4.945 4.420 0.497 -0.172 0.265 36 P C -1.532 175.897 177.300 0.214 0.000 1.193 36 P CA -0.193 63.108 63.100 0.335 0.000 0.765 36 P CB 0.068 31.938 31.700 0.283 0.000 0.823 37 Q N 1.006 120.882 119.800 0.127 0.000 2.685 37 Q HA 0.453 4.793 4.340 -0.126 -0.076 0.301 37 Q C -1.803 174.179 176.000 -0.030 0.000 0.924 37 Q CA -1.253 54.529 55.803 -0.035 0.000 0.755 37 Q CB 4.816 33.508 28.738 -0.077 0.000 1.470 37 Q HN 0.079 8.715 8.270 0.160 -0.270 0.434 38 G N -3.572 105.185 108.800 -0.073 0.000 2.451 38 G HA2 0.350 4.295 3.960 -0.025 0.000 0.292 38 G HA3 0.350 4.460 3.960 -0.039 -0.173 0.292 38 G C -2.512 172.364 174.900 -0.040 0.000 1.427 38 G CA 0.652 45.727 45.100 -0.043 0.000 0.792 38 G HN 0.578 8.785 8.290 -0.138 0.000 0.498 39 G N -2.063 106.724 108.800 -0.021 0.000 2.444 39 G HA2 0.504 4.571 3.960 0.001 0.000 0.268 39 G HA3 0.504 4.460 3.960 -0.007 0.000 0.268 39 G C -0.323 174.579 174.900 0.002 0.000 1.203 39 G CA -1.606 43.490 45.100 -0.006 0.000 0.835 39 G HN -0.333 8.113 8.290 -0.020 -0.168 0.543 40 I N 2.829 123.415 120.570 0.027 0.000 2.517 40 I HA -0.405 3.781 4.170 0.027 0.000 0.285 40 I C -0.093 176.035 176.117 0.018 0.000 1.106 40 I CA 1.077 62.399 61.300 0.038 0.000 1.402 40 I CB -0.198 37.855 38.000 0.088 0.000 1.399 40 I HN -0.125 8.000 8.210 0.038 0.108 0.535 41 N N 9.079 127.784 118.700 0.009 0.000 2.444 41 N HA 0.195 4.933 4.740 -0.002 0.000 0.255 41 N C -1.558 173.955 175.510 0.005 0.000 1.255 41 N CA -0.402 52.649 53.050 0.001 0.000 0.933 41 N CB 0.175 38.659 38.487 -0.005 0.000 1.143 41 N HN -0.059 8.619 8.380 0.009 -0.293 0.453 42 P HA -0.078 4.343 4.420 0.001 0.000 0.266 42 P C 0.643 177.945 177.300 0.003 0.000 1.215 42 P CA 1.160 64.260 63.100 -0.000 0.000 0.763 42 P CB -0.354 31.343 31.700 -0.005 0.000 0.806 43 G N 4.102 112.907 108.800 0.009 0.000 2.195 43 G HA2 -0.382 3.586 3.960 0.013 0.000 0.246 43 G HA3 -0.382 3.582 3.960 0.007 0.000 0.246 43 G C -0.362 174.550 174.900 0.020 0.000 0.984 43 G CA -0.374 44.733 45.100 0.012 0.000 0.633 43 G HN 0.353 8.649 8.290 0.010 0.000 0.525 44 E N 1.428 121.642 120.200 0.023 0.000 2.390 44 E HA 0.029 4.394 4.350 0.025 0.000 0.261 44 E C -0.750 175.883 176.600 0.055 0.000 1.076 44 E CA 0.201 56.620 56.400 0.031 0.000 0.905 44 E CB 1.064 30.779 29.700 0.024 0.000 0.984 44 E HN -0.323 7.980 8.360 0.019 0.068 0.427 45 S N 2.495 118.231 115.700 0.061 0.000 2.652 45 S HA 0.149 4.690 4.470 0.118 0.000 0.270 45 S C 0.663 175.323 174.600 0.099 0.000 1.243 45 S CA -0.952 57.304 58.200 0.094 0.000 0.999 45 S CB 1.687 64.939 63.200 0.087 0.000 0.973 45 S HN -0.017 8.321 8.310 0.047 0.000 0.544 46 A N 2.085 125.009 122.820 0.173 0.000 1.940 46 A HA -0.300 4.130 4.320 0.183 0.000 0.219 46 A C 2.212 179.780 177.584 -0.026 0.000 1.176 46 A CA 3.238 55.393 52.037 0.197 0.000 0.631 46 A CB -0.805 18.382 19.000 0.311 0.000 0.814 46 A HN 0.630 8.910 8.150 0.216 0.000 0.446 47 E N -2.226 117.945 120.200 -0.048 0.000 2.106 47 E HA -0.281 3.363 4.350 -1.176 0.000 0.192 47 E C 2.377 178.794 176.600 -0.305 0.000 0.984 47 E CA 3.241 59.392 56.400 -0.415 0.000 0.806 47 E CB -0.518 29.134 29.700 -0.080 0.000 0.750 47 E HN 0.470 8.887 8.360 0.106 0.007 0.458 48 Q N -1.136 118.631 119.800 -0.055 0.000 2.083 48 Q HA -0.247 4.194 4.340 0.170 0.000 0.198 48 Q C 2.312 178.303 176.000 -0.016 0.000 0.969 48 Q CA 2.778 58.605 55.803 0.040 0.000 0.838 48 Q CB -0.505 28.258 28.738 0.041 0.000 0.900 48 Q HN -0.687 7.482 8.270 -0.015 0.092 0.436 49 A N 0.801 123.585 122.820 -0.059 0.000 1.933 49 A HA -0.268 4.034 4.320 -0.030 0.000 0.218 49 A C 1.953 179.450 177.584 -0.145 0.000 1.175 49 A CA 3.232 55.230 52.037 -0.064 0.000 0.628 49 A CB -0.838 18.147 19.000 -0.025 0.000 0.814 49 A HN 0.441 8.565 8.150 -0.044 0.000 0.444 50 M N -0.090 119.300 119.600 -0.351 0.000 2.086 50 M HA -0.360 3.909 4.480 -0.352 0.000 0.261 50 M C 1.762 177.887 176.300 -0.292 0.000 1.067 50 M CA 2.944 57.936 55.300 -0.514 0.000 1.116 50 M CB -0.749 31.080 32.600 -1.285 0.000 1.348 50 M HN -0.004 7.835 8.290 -0.432 0.192 0.407 51 Y N -2.143 118.026 120.300 -0.219 0.000 2.242 51 Y HA -0.370 4.125 4.550 -0.091 0.000 0.291 51 Y C 2.338 178.215 175.900 -0.039 0.000 1.137 51 Y CA 3.718 61.752 58.100 -0.110 0.000 1.181 51 Y CB -0.759 37.641 38.460 -0.099 0.000 0.989 51 Y HN -0.152 7.972 8.280 -0.261 0.000 0.527 52 R N -0.430 120.137 120.500 0.111 0.000 2.070 52 R HA -0.438 3.939 4.340 0.062 0.000 0.232 52 R C 2.249 178.604 176.300 0.092 0.000 1.138 52 R CA 3.736 59.877 56.100 0.068 0.000 0.936 52 R CB -0.096 30.213 30.300 0.015 0.000 0.839 52 R HN 0.254 8.570 8.270 0.077 0.000 0.429 53 E N -1.591 118.629 120.200 0.033 0.000 2.208 53 E HA -0.190 4.179 4.350 0.032 0.000 0.193 53 E C 2.408 179.034 176.600 0.043 0.000 0.988 53 E CA 1.895 58.307 56.400 0.021 0.000 0.828 53 E CB -0.418 29.266 29.700 -0.026 0.000 0.763 53 E HN 0.117 8.361 8.360 -0.008 0.110 0.478 54 L N 1.008 122.263 121.223 0.054 0.000 2.013 54 L HA -0.402 3.971 4.340 0.056 0.000 0.212 54 L C 0.908 177.836 176.870 0.096 0.000 1.073 54 L CA 3.594 58.478 54.840 0.074 0.000 0.753 54 L CB -0.399 41.715 42.059 0.091 0.000 0.890 54 L HN 0.316 8.556 8.230 0.029 0.008 0.432 55 F N -0.506 119.450 119.950 0.009 0.000 2.102 55 F HA -0.324 4.333 4.527 -0.001 -0.131 0.298 55 F C 2.133 177.916 175.800 -0.030 0.000 1.105 55 F CA 3.166 61.161 58.000 -0.007 0.000 1.239 55 F CB 0.054 39.046 39.000 -0.014 0.000 0.991 55 F HN -0.474 7.907 8.300 0.282 0.088 0.474 56 E N -2.446 117.860 120.200 0.176 0.000 2.153 56 E HA -0.395 4.011 4.350 0.093 0.000 0.194 56 E C 2.447 178.977 176.600 -0.117 0.000 0.988 56 E CA 3.440 59.868 56.400 0.048 0.000 0.811 56 E CB -0.382 29.344 29.700 0.043 0.000 0.746 56 E HN -0.301 8.110 8.360 0.210 0.075 0.466 57 E N -2.505 117.637 120.200 -0.097 0.000 2.099 57 E HA -0.033 4.064 4.350 -0.423 0.000 0.191 57 E C 1.997 178.605 176.600 0.013 0.000 0.962 57 E CA 2.477 58.791 56.400 -0.143 0.000 0.826 57 E CB 1.168 30.912 29.700 0.072 0.000 0.788 57 E HN 0.115 8.358 8.360 -0.023 0.104 0.461 58 V N -7.096 112.827 119.914 0.015 0.000 3.645 58 V HA 0.233 4.399 4.120 0.077 0.000 0.275 58 V C 0.702 176.689 176.094 -0.177 0.000 1.356 58 V CA -0.452 61.843 62.300 -0.009 0.000 1.051 58 V CB 0.184 32.004 31.823 -0.005 0.000 0.828 58 V HN 0.330 8.511 8.190 -0.015 0.000 0.441 59 G N -0.485 108.102 108.800 -0.355 0.000 2.189 59 G HA2 -0.479 2.831 3.960 -1.268 0.000 0.267 59 G HA3 -0.479 3.287 3.960 -0.509 -0.112 0.267 59 G C -0.746 173.866 174.900 -0.480 0.000 0.975 59 G CA 1.229 45.931 45.100 -0.664 0.000 0.644 59 G HN -0.207 7.790 8.290 -0.335 0.092 0.537 60 L N -0.087 121.012 121.223 -0.206 0.000 2.418 60 L HA 0.234 4.549 4.340 -0.042 0.000 0.265 60 L C -1.473 175.453 176.870 0.093 0.000 1.143 60 L CA -0.475 54.340 54.840 -0.040 0.000 0.809 60 L CB 1.694 43.750 42.059 -0.005 0.000 1.124 60 L HN -0.823 7.223 8.230 -0.172 0.081 0.456 61 S N 2.086 117.864 115.700 0.130 0.000 2.671 61 S HA 0.375 4.977 4.470 0.219 0.000 0.299 61 S C 0.933 175.579 174.600 0.077 0.000 1.116 61 S CA -2.173 56.123 58.200 0.161 0.000 0.912 61 S CB 2.799 66.100 63.200 0.169 0.000 1.130 61 S HN -0.333 8.028 8.310 0.085 0.000 0.501 62 R N 1.315 121.788 120.500 -0.044 0.000 2.154 62 R HA -0.437 3.865 4.340 -0.063 0.000 0.248 62 R C 2.100 178.372 176.300 -0.048 0.000 1.155 62 R CA 3.754 59.754 56.100 -0.167 0.000 0.979 62 R CB -0.542 29.468 30.300 -0.483 0.000 0.869 62 R HN 0.659 8.875 8.270 -0.091 0.000 0.452 63 K N -2.415 117.967 120.400 -0.030 0.000 2.147 63 K HA -0.157 4.151 4.320 -0.020 0.000 0.205 63 K C 0.796 177.410 176.600 0.024 0.000 1.049 63 K CA 1.923 58.206 56.287 -0.007 0.000 0.936 63 K CB -0.902 31.596 32.500 -0.002 0.000 0.722 63 K HN -0.059 8.132 8.250 -0.029 0.041 0.446 64 D N -2.701 117.726 120.400 0.044 0.000 2.501 64 D HA 0.285 4.953 4.640 0.047 0.000 0.226 64 D C -2.018 174.331 176.300 0.081 0.000 1.198 64 D CA -0.855 53.178 54.000 0.055 0.000 0.830 64 D CB 1.216 42.044 40.800 0.046 0.000 1.014 64 D HN -0.287 8.083 8.370 0.048 0.028 0.496 65 V N -5.700 114.275 119.914 0.101 0.000 3.130 65 V HA 0.924 5.303 4.120 0.116 -0.190 0.310 65 V C -2.039 174.136 176.094 0.135 0.000 1.158 65 V CA -3.202 59.177 62.300 0.131 0.000 1.029 65 V CB 3.819 35.745 31.823 0.173 0.000 1.057 65 V HN -0.717 7.363 8.190 0.090 0.164 0.436 66 R N -2.649 117.926 120.500 0.126 0.000 2.621 66 R HA 0.333 4.760 4.340 0.145 0.000 0.284 66 R C -1.301 175.061 176.300 0.103 0.000 0.998 66 R CA -2.806 53.364 56.100 0.117 0.000 0.895 66 R CB 2.611 32.960 30.300 0.082 0.000 1.195 66 R HN -0.271 8.070 8.270 0.119 0.000 0.450 67 I N 4.033 124.662 120.570 0.098 0.000 2.505 67 I HA -0.180 4.154 4.170 0.068 -0.123 0.287 67 I C -0.018 176.121 176.117 0.037 0.000 1.104 67 I CA 1.342 62.681 61.300 0.066 0.000 1.387 67 I CB -0.507 37.535 38.000 0.071 0.000 1.404 67 I HN 0.713 8.997 8.210 0.124 0.000 0.528 68 L N 8.421 129.654 121.223 0.016 0.000 2.357 68 L HA 0.217 4.552 4.340 -0.008 0.000 0.211 68 L C -0.271 176.538 176.870 -0.102 0.000 1.075 68 L CA 0.605 55.434 54.840 -0.019 0.000 0.830 68 L CB 0.810 42.874 42.059 0.007 0.000 0.996 68 L HN 0.773 9.023 8.230 0.033 0.000 0.467 69 A N -3.489 119.215 122.820 -0.193 0.000 2.599 69 A HA 0.373 4.488 4.320 -0.343 0.000 0.290 69 A C -2.432 174.768 177.584 -0.640 0.000 1.101 69 A CA -0.211 51.559 52.037 -0.445 0.000 0.674 69 A CB 2.642 21.265 19.000 -0.629 0.000 1.277 69 A HN -0.392 7.684 8.150 -0.123 0.000 0.419 70 S N -1.826 113.366 115.700 -0.845 0.000 2.565 70 S HA 0.642 4.661 4.470 -0.983 -0.139 0.269 70 S C -0.912 173.242 174.600 -0.744 0.000 1.153 70 S CA -1.382 56.261 58.200 -0.928 0.000 0.835 70 S CB 3.440 66.053 63.200 -0.978 0.000 1.122 70 S HN 0.047 7.922 8.310 -0.726 0.000 0.462 71 T N -1.582 112.684 114.554 -0.480 0.000 2.901 71 T HA 0.035 4.461 4.350 -0.088 -0.129 0.301 71 T C 0.992 175.523 174.700 -0.283 0.000 1.012 71 T CA 0.427 62.408 62.100 -0.197 0.000 1.135 71 T CB 1.014 69.882 68.868 0.001 0.000 0.936 71 T HN 0.249 8.208 8.240 -0.468 0.000 0.539 72 R N 3.361 123.766 120.500 -0.159 0.000 2.100 72 R HA -0.193 4.052 4.340 -0.159 0.000 0.220 72 R C 1.026 177.281 176.300 -0.075 0.000 1.091 72 R CA 3.142 59.169 56.100 -0.123 0.000 0.986 72 R CB 0.354 30.615 30.300 -0.064 0.000 0.888 72 R HN 0.548 9.132 8.270 -0.086 -0.365 0.444 73 N N -1.099 117.588 118.700 -0.023 0.000 2.466 73 N HA 0.017 4.828 4.740 0.117 0.000 0.294 73 N C -1.079 174.474 175.510 0.071 0.000 1.129 73 N CA -0.760 52.333 53.050 0.071 0.000 0.931 73 N CB 1.051 39.600 38.487 0.102 0.000 1.193 73 N HN -0.768 7.749 8.380 -0.017 -0.147 0.500 74 W N -0.959 120.386 121.300 0.074 0.000 2.287 74 W HA -0.035 4.806 4.660 0.131 -0.102 0.313 74 W C 0.217 176.829 176.519 0.155 0.000 1.267 74 W CA -0.299 57.111 57.345 0.109 0.000 1.201 74 W CB 0.956 30.457 29.460 0.069 0.000 1.196 74 W HN 0.156 8.602 8.180 0.444 0.000 0.536 75 L N 4.778 126.268 121.223 0.446 0.000 2.334 75 L HA 0.192 4.731 4.340 0.332 0.000 0.286 75 L C -0.365 176.789 176.870 0.474 0.000 1.108 75 L CA -0.672 54.422 54.840 0.424 0.000 0.875 75 L CB -1.056 41.283 42.059 0.467 0.000 1.246 75 L HN 0.740 9.249 8.230 0.466 0.000 0.439 76 R N 6.191 126.917 120.500 0.377 0.000 2.486 76 R HA 0.641 5.343 4.340 0.308 -0.177 0.286 76 R C -0.707 175.856 176.300 0.439 0.000 0.999 76 R CA -1.310 54.986 56.100 0.327 0.000 0.993 76 R CB 2.830 33.242 30.300 0.187 0.000 1.084 76 R HN 0.143 8.602 8.270 0.315 0.000 0.487 77 Y N 2.040 122.473 120.300 0.222 0.000 2.571 77 Y HA 0.362 5.015 4.550 0.172 0.000 0.341 77 Y C -2.580 173.432 175.900 0.186 0.000 1.076 77 Y CA -1.997 56.227 58.100 0.207 0.000 1.029 77 Y CB 2.262 40.882 38.460 0.266 0.000 1.308 77 Y HN 0.323 8.707 8.280 0.174 0.000 0.461 78 K N 2.332 122.932 120.400 0.333 0.000 2.130 78 K HA 0.354 4.887 4.320 0.103 -0.151 0.268 78 K C -0.315 176.380 176.600 0.158 0.000 0.983 78 K CA -1.677 54.709 56.287 0.165 0.000 0.893 78 K CB 0.892 33.455 32.500 0.106 0.000 1.066 78 K HN 0.157 8.620 8.250 0.354 0.000 0.450 79 L N 3.934 125.198 121.223 0.067 0.000 2.436 79 L HA 0.231 4.670 4.340 0.164 0.000 0.265 79 L C -0.805 175.990 176.870 -0.126 0.000 1.168 79 L CA -1.811 53.050 54.840 0.034 0.000 0.815 79 L CB -0.540 41.535 42.059 0.028 0.000 1.109 79 L HN 0.178 8.297 8.230 -0.002 0.110 0.462 80 P HA 0.108 4.446 4.420 -0.138 0.000 0.271 80 P C 0.284 177.578 177.300 -0.011 0.000 1.218 80 P CA -0.838 62.175 63.100 -0.144 0.000 0.780 80 P CB 0.746 32.340 31.700 -0.176 0.000 0.901 81 K N 1.408 121.841 120.400 0.053 0.000 2.362 81 K HA -0.330 4.064 4.320 0.123 0.000 0.200 81 K C 1.784 178.475 176.600 0.152 0.000 1.046 81 K CA 2.986 59.368 56.287 0.158 0.000 0.952 81 K CB -0.402 32.273 32.500 0.292 0.000 0.753 81 K HN 0.427 8.703 8.250 0.043 0.000 0.466 82 R N -2.892 117.669 120.500 0.101 0.000 2.127 82 R HA -0.222 4.184 4.340 0.110 0.000 0.238 82 R C 1.221 177.565 176.300 0.073 0.000 1.134 82 R CA 2.303 58.459 56.100 0.093 0.000 0.975 82 R CB -0.866 29.482 30.300 0.080 0.000 0.865 82 R HN -0.221 8.055 8.270 0.077 0.040 0.447 83 L N -2.739 118.517 121.223 0.056 0.000 2.477 83 L HA 0.013 4.379 4.340 0.043 0.000 0.220 83 L C 0.332 177.171 176.870 -0.052 0.000 1.106 83 L CA 0.200 55.062 54.840 0.037 0.000 0.851 83 L CB 0.687 42.806 42.059 0.099 0.000 0.994 83 L HN -0.237 7.886 8.230 0.055 0.139 0.462 84 V N -1.283 118.553 119.914 -0.130 0.000 2.673 84 V HA -0.236 3.662 4.120 -0.369 0.000 0.303 84 V C 0.124 175.983 176.094 -0.392 0.000 1.046 84 V CA 0.971 63.036 62.300 -0.393 0.000 1.126 84 V CB 0.008 31.419 31.823 -0.687 0.000 0.934 84 V HN -0.892 7.136 8.190 -0.059 0.127 0.487 85 R N 7.299 127.558 120.500 -0.402 0.000 3.070 85 R HA 0.217 4.486 4.340 -0.118 0.000 0.252 85 R C 0.279 176.440 176.300 -0.232 0.000 1.370 85 R CA -2.146 53.818 56.100 -0.226 0.000 1.482 85 R CB -1.849 28.373 30.300 -0.129 0.000 1.220 85 R HN 0.636 8.658 8.270 -0.414 0.000 0.622 86 W N 1.108 122.397 121.300 -0.018 0.000 2.387 86 W HA -0.382 4.260 4.660 -0.029 0.000 0.272 86 W C 0.001 176.509 176.519 -0.018 0.000 1.224 86 W CA 2.591 59.923 57.345 -0.021 0.000 1.210 86 W CB -0.232 29.217 29.460 -0.018 0.000 1.125 86 W HN -0.433 7.679 8.180 -0.113 0.000 0.572 87 D N -5.469 115.026 120.400 0.159 0.000 2.224 87 D HA -0.102 4.607 4.640 0.115 0.000 0.205 87 D C 0.540 176.872 176.300 0.055 0.000 0.965 87 D CA 1.323 55.383 54.000 0.100 0.000 0.852 87 D CB 0.248 41.091 40.800 0.072 0.000 0.947 87 D HN -0.271 8.118 8.370 0.125 0.055 0.494 88 T N -0.560 114.006 114.554 0.021 0.000 2.944 88 T HA 0.114 4.469 4.350 0.009 0.000 0.284 88 T C -1.459 173.236 174.700 -0.010 0.000 1.010 88 T CA -1.038 61.061 62.100 -0.002 0.000 1.025 88 T CB 1.178 70.034 68.868 -0.020 0.000 1.079 88 T HN -0.507 7.701 8.240 0.004 0.035 0.516 89 K N 1.693 122.085 120.400 -0.012 0.000 2.427 89 K HA 0.368 4.744 4.320 -0.015 -0.065 0.252 89 K C -1.748 174.837 176.600 -0.025 0.000 0.931 89 K CA -2.507 53.772 56.287 -0.013 0.000 0.793 89 K CB 0.937 33.439 32.500 0.004 0.000 1.211 89 K HN 0.022 8.265 8.250 -0.011 0.000 0.426 90 P HA 0.035 4.437 4.420 -0.029 0.000 0.271 90 P C -1.820 175.426 177.300 -0.089 0.000 1.218 90 P CA -0.353 62.718 63.100 -0.048 0.000 0.780 90 P CB 1.002 32.672 31.700 -0.050 0.000 0.901 91 V N -0.482 119.360 119.914 -0.119 0.000 2.614 91 V HA 0.016 4.009 4.120 -0.212 0.000 0.291 91 V C -0.389 175.530 176.094 -0.293 0.000 1.049 91 V CA -0.947 61.214 62.300 -0.231 0.000 1.038 91 V CB 1.569 33.221 31.823 -0.285 0.000 0.980 91 V HN -0.083 8.058 8.190 -0.082 0.000 0.481 92 C N 5.544 124.659 119.300 -0.309 0.000 2.435 92 C HA 0.482 4.988 4.460 -0.303 -0.227 0.375 92 C C 0.479 175.225 174.990 -0.406 0.000 1.281 92 C CA -2.176 56.657 59.018 -0.309 0.000 1.963 92 C CB 1.408 29.021 27.740 -0.211 0.000 2.490 92 C HN 0.079 8.129 8.230 -0.300 0.000 0.557 93 I N -1.980 118.330 120.570 -0.434 0.000 4.403 93 I HA 0.480 4.438 4.170 -0.352 0.000 0.331 93 I C -1.265 174.693 176.117 -0.266 0.000 1.327 93 I CA -1.515 59.554 61.300 -0.385 0.000 1.175 93 I CB 1.994 39.762 38.000 -0.387 0.000 1.165 93 I HN 0.377 8.292 8.210 -0.493 0.000 0.413 94 G N -1.438 107.197 108.800 -0.274 0.000 2.488 94 G HA2 0.392 4.307 3.960 -0.157 0.000 0.301 94 G HA3 0.392 4.437 3.960 0.095 -0.028 0.301 94 G C -2.968 171.907 174.900 -0.043 0.000 1.339 94 G CA 0.802 45.846 45.100 -0.092 0.000 0.803 94 G HN -0.854 7.218 8.290 -0.363 0.000 0.482 95 Q N -3.393 116.374 119.800 -0.055 0.000 2.482 95 Q HA 0.607 5.094 4.340 0.070 -0.105 0.286 95 Q C -2.228 173.787 176.000 0.025 0.000 1.007 95 Q CA -1.585 54.205 55.803 -0.022 0.000 0.801 95 Q CB 4.493 33.164 28.738 -0.112 0.000 1.455 95 Q HN -0.070 8.126 8.270 -0.124 0.000 0.398 96 K N -1.548 118.882 120.400 0.050 0.000 2.206 96 K HA 0.349 4.808 4.320 0.231 0.000 0.264 96 K C -1.082 175.747 176.600 0.382 0.000 0.967 96 K CA -1.525 54.861 56.287 0.165 0.000 0.844 96 K CB 1.992 34.432 32.500 -0.100 0.000 1.099 96 K HN -0.000 8.263 8.250 0.022 0.000 0.441 97 Q N 3.354 123.470 119.800 0.526 0.000 2.333 97 Q HA 0.562 5.277 4.340 0.253 -0.224 0.267 97 Q C -1.622 174.545 176.000 0.279 0.000 1.012 97 Q CA -1.343 54.678 55.803 0.364 0.000 0.824 97 Q CB 4.325 33.287 28.738 0.373 0.000 1.290 97 Q HN 0.457 8.930 8.270 0.533 0.116 0.449 98 K N 4.719 125.032 120.400 -0.146 0.000 2.221 98 K HA 0.573 4.636 4.320 -0.428 0.000 0.258 98 K C -1.689 174.716 176.600 -0.326 0.000 0.944 98 K CA -1.240 54.748 56.287 -0.497 0.000 0.823 98 K CB 3.222 35.084 32.500 -1.062 0.000 1.113 98 K HN 0.143 8.351 8.250 -0.071 0.000 0.431 99 W N 3.368 124.565 121.300 -0.171 0.000 2.719 99 W HA 0.538 5.531 4.660 0.190 -0.219 0.352 99 W C -1.092 175.403 176.519 -0.040 0.000 1.085 99 W CA -1.727 55.652 57.345 0.057 0.000 1.187 99 W CB 3.731 33.193 29.460 0.004 0.000 1.417 99 W HN 0.832 9.003 8.180 -0.016 0.000 0.557 100 F N -2.509 117.688 119.950 0.412 0.000 2.573 100 F HA 0.378 5.097 4.527 0.070 -0.150 0.316 100 F C -1.894 174.110 175.800 0.340 0.000 1.148 100 F CA -1.055 57.077 58.000 0.219 0.000 0.940 100 F CB 3.892 42.867 39.000 -0.041 0.000 1.214 100 F HN 0.435 9.144 8.300 0.682 0.000 0.448 101 L N 3.578 125.064 121.223 0.438 0.000 2.275 101 L HA 0.781 5.520 4.340 0.307 -0.216 0.288 101 L C -1.859 175.108 176.870 0.162 0.000 1.046 101 L CA -1.178 53.859 54.840 0.328 0.000 0.805 101 L CB 2.010 44.278 42.059 0.349 0.000 1.193 101 L HN 0.717 8.872 8.230 0.078 0.121 0.426 102 L N 4.456 125.764 121.223 0.141 0.000 2.333 102 L HA 0.826 5.403 4.340 0.097 -0.179 0.269 102 L C -1.447 175.498 176.870 0.124 0.000 1.010 102 L CA -2.190 52.717 54.840 0.111 0.000 0.818 102 L CB 2.728 44.846 42.059 0.098 0.000 1.306 102 L HN 0.934 9.249 8.230 0.143 0.000 0.430 103 Q N 0.683 120.554 119.800 0.117 0.000 2.271 103 Q HA 0.355 4.799 4.340 0.173 0.000 0.258 103 Q C -0.929 175.154 176.000 0.137 0.000 0.936 103 Q CA -1.666 54.219 55.803 0.136 0.000 0.909 103 Q CB 2.572 31.375 28.738 0.108 0.000 1.253 103 Q HN -0.101 8.231 8.270 0.102 0.000 0.440 104 L N 6.269 127.597 121.223 0.176 0.000 2.490 104 L HA -0.198 4.376 4.340 0.139 -0.151 0.274 104 L C -0.043 176.891 176.870 0.108 0.000 1.201 104 L CA 1.322 56.258 54.840 0.159 0.000 0.869 104 L CB 0.072 42.273 42.059 0.236 0.000 1.123 104 L HN 0.453 8.822 8.230 0.233 0.000 0.484 105 V N 4.523 124.487 119.914 0.084 0.000 2.374 105 V HA -0.080 4.074 4.120 0.057 0.000 0.241 105 V C 0.843 176.963 176.094 0.044 0.000 1.034 105 V CA 2.251 64.586 62.300 0.059 0.000 1.037 105 V CB 0.488 32.342 31.823 0.053 0.000 0.682 105 V HN 0.474 8.757 8.190 0.086 -0.041 0.463 106 S N -2.400 113.326 115.700 0.043 0.000 2.496 106 S HA -0.034 4.450 4.470 0.022 0.000 0.224 106 S C 0.175 174.792 174.600 0.028 0.000 0.996 106 S CA 1.523 59.741 58.200 0.030 0.000 0.927 106 S CB 1.056 64.272 63.200 0.027 0.000 0.774 106 S HN 0.051 8.950 8.310 0.050 -0.560 0.524 107 G N 0.406 109.234 108.800 0.046 0.000 2.655 107 G HA2 -0.264 3.719 3.960 0.038 0.000 0.680 107 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.680 107 G C -1.383 173.566 174.900 0.081 0.000 1.302 107 G CA -0.713 44.408 45.100 0.035 0.000 0.872 107 G HN -0.866 7.440 8.290 0.068 0.025 0.540 108 D N -1.140 119.319 120.400 0.098 0.000 2.271 108 D HA -0.310 4.563 4.640 0.389 0.000 0.207 108 D C 1.348 177.727 176.300 0.131 0.000 0.983 108 D CA 2.930 57.080 54.000 0.250 0.000 0.878 108 D CB -0.397 40.604 40.800 0.336 0.000 0.920 108 D HN 0.465 8.820 8.370 -0.024 0.000 0.479 109 A N -1.322 121.547 122.820 0.081 0.000 1.986 109 A HA -0.267 4.091 4.320 0.064 0.000 0.220 109 A C 1.084 178.670 177.584 0.004 0.000 1.171 109 A CA 2.173 54.238 52.037 0.046 0.000 0.640 109 A CB -0.570 18.453 19.000 0.038 0.000 0.811 109 A HN 0.128 8.268 8.150 0.068 0.051 0.451 110 E N -3.813 116.391 120.200 0.007 0.000 2.403 110 E HA 0.054 4.391 4.350 -0.021 0.000 0.187 110 E C -1.055 175.509 176.600 -0.060 0.000 1.073 110 E CA -0.890 55.502 56.400 -0.014 0.000 0.888 110 E CB -0.491 29.218 29.700 0.014 0.000 1.035 110 E HN -0.387 7.966 8.360 0.037 0.030 0.471 111 I N -1.150 119.344 120.570 -0.127 0.000 2.396 111 I HA -0.048 4.012 4.170 -0.183 0.000 0.292 111 I C -0.708 175.264 176.117 -0.242 0.000 0.999 111 I CA -0.087 61.069 61.300 -0.240 0.000 1.310 111 I CB 1.007 38.727 38.000 -0.466 0.000 1.404 111 I HN -0.715 7.322 8.210 -0.120 0.100 0.496 112 N N 6.877 125.453 118.700 -0.207 0.000 2.540 112 N HA 0.202 4.860 4.740 -0.138 0.000 0.275 112 N C -0.779 174.646 175.510 -0.141 0.000 1.053 112 N CA -0.768 52.184 53.050 -0.163 0.000 0.876 112 N CB 1.740 40.130 38.487 -0.161 0.000 1.284 112 N HN 0.631 8.888 8.380 -0.204 0.000 0.518 113 M N 3.367 122.923 119.600 -0.073 0.000 2.563 113 M HA -0.002 4.506 4.480 0.048 0.000 0.231 113 M C -0.758 175.521 176.300 -0.035 0.000 1.136 113 M CA 0.057 55.369 55.300 0.021 0.000 1.026 113 M CB -0.516 32.175 32.600 0.151 0.000 1.597 113 M HN 0.471 8.722 8.290 -0.065 0.000 0.495 114 Q N -2.530 117.220 119.800 -0.083 0.000 3.064 114 Q HA 0.359 4.621 4.340 -0.130 0.000 0.258 114 Q C -0.109 175.817 176.000 -0.124 0.000 0.972 114 Q CA -1.245 54.497 55.803 -0.103 0.000 0.761 114 Q CB 0.491 29.189 28.738 -0.068 0.000 1.281 114 Q HN -0.740 7.626 8.270 -0.096 -0.153 0.455 115 T N -0.300 114.155 114.554 -0.166 0.000 2.668 115 T HA -0.151 4.086 4.350 -0.188 0.000 0.258 115 T C 0.953 175.613 174.700 -0.066 0.000 1.051 115 T CA 1.372 63.373 62.100 -0.165 0.000 1.155 115 T CB 0.217 68.939 68.868 -0.244 0.000 0.864 115 T HN 0.147 8.280 8.240 -0.180 0.000 0.413 116 S N 1.213 116.863 115.700 -0.084 0.000 2.608 116 S HA 0.044 4.491 4.470 -0.038 0.000 0.261 116 S C -0.037 174.504 174.600 -0.098 0.000 1.314 116 S CA -0.550 57.604 58.200 -0.078 0.000 0.992 116 S CB 1.367 64.504 63.200 -0.106 0.000 0.935 116 S HN -0.178 8.060 8.310 -0.121 0.000 0.564 117 S N -0.129 115.520 115.700 -0.086 0.000 2.383 117 S HA -0.126 4.305 4.470 -0.065 0.000 0.229 117 S C -0.236 174.281 174.600 -0.138 0.000 1.030 117 S CA 1.519 59.669 58.200 -0.085 0.000 1.002 117 S CB -0.061 63.101 63.200 -0.062 0.000 0.829 117 S HN 0.214 8.483 8.310 -0.070 0.000 0.467 118 T N 3.713 118.141 114.554 -0.210 0.000 2.851 118 T HA 0.228 4.344 4.350 -0.390 0.000 0.298 118 T C -1.932 172.516 174.700 -0.419 0.000 0.977 118 T CA -2.223 59.639 62.100 -0.397 0.000 1.126 118 T CB -0.438 68.138 68.868 -0.486 0.000 0.916 118 T HN -0.603 7.520 8.240 -0.184 0.007 0.529 119 P HA -0.015 4.424 4.420 -0.198 -0.138 0.267 119 P C -0.417 176.633 177.300 -0.416 0.000 1.205 119 P CA -0.150 62.765 63.100 -0.309 0.000 0.765 119 P CB 0.458 32.100 31.700 -0.097 0.000 0.828 120 E N 2.127 122.151 120.200 -0.295 0.000 2.216 120 E HA -0.026 4.128 4.350 -0.326 0.000 0.192 120 E C -0.335 176.071 176.600 -0.323 0.000 0.988 120 E CA 1.839 58.013 56.400 -0.377 0.000 0.834 120 E CB 0.862 30.242 29.700 -0.533 0.000 0.772 120 E HN -0.015 8.201 8.360 -0.240 0.000 0.479 121 F N -3.539 116.443 119.950 0.053 0.000 2.508 121 F HA 0.312 5.062 4.527 0.102 -0.162 0.325 121 F C 0.193 176.099 175.800 0.176 0.000 1.090 121 F CA -1.862 56.201 58.000 0.106 0.000 0.945 121 F CB 2.620 41.676 39.000 0.093 0.000 1.156 121 F HN -0.891 7.413 8.300 0.054 0.028 0.463 122 D N 2.433 123.049 120.400 0.359 0.000 2.240 122 D HA 0.057 4.889 4.640 0.321 0.000 0.206 122 D C -0.083 176.312 176.300 0.158 0.000 0.963 122 D CA 0.902 55.038 54.000 0.228 0.000 0.863 122 D CB 1.823 42.644 40.800 0.036 0.000 0.973 122 D HN 0.594 9.151 8.370 0.311 0.000 0.501 123 G N -2.044 106.810 108.800 0.089 0.000 2.704 123 G HA2 0.140 4.232 3.960 0.219 0.000 0.293 123 G HA3 0.140 4.046 3.960 -0.091 0.000 0.293 123 G C -3.433 171.592 174.900 0.209 0.000 1.421 123 G CA -0.144 45.008 45.100 0.087 0.000 0.870 123 G HN -0.644 7.701 8.290 0.092 0.000 0.492 124 W N 0.815 122.225 121.300 0.184 0.000 3.118 124 W HA 0.989 5.978 4.660 0.343 -0.123 0.328 124 W C -2.563 174.151 176.519 0.325 0.000 1.239 124 W CA -1.632 55.853 57.345 0.235 0.000 1.176 124 W CB 3.964 33.438 29.460 0.022 0.000 1.433 124 W HN 0.057 8.438 8.180 0.334 0.000 0.562 125 R N -1.258 119.143 120.500 -0.165 0.000 2.752 125 R HA 0.384 4.336 4.340 -0.646 0.000 0.271 125 R C -2.778 173.452 176.300 -0.117 0.000 1.026 125 R CA -0.993 54.891 56.100 -0.359 0.000 0.901 125 R CB 3.647 33.732 30.300 -0.359 0.000 1.243 125 R HN 0.844 9.248 8.270 0.223 0.000 0.463 126 W N 0.288 121.496 121.300 -0.152 0.000 2.573 126 W HA 0.786 5.690 4.660 0.093 -0.188 0.326 126 W C -0.596 175.841 176.519 -0.137 0.000 1.049 126 W CA -1.242 56.088 57.345 -0.024 0.000 1.220 126 W CB 2.236 31.710 29.460 0.024 0.000 1.373 126 W HN -0.064 8.165 8.180 0.082 0.000 0.507 127 V N -1.283 118.698 119.914 0.112 0.000 3.087 127 V HA 0.494 4.504 4.120 -0.183 0.000 0.306 127 V C -1.330 174.726 176.094 -0.062 0.000 1.187 127 V CA -2.889 59.370 62.300 -0.068 0.000 0.999 127 V CB 3.881 35.653 31.823 -0.085 0.000 1.049 127 V HN 0.894 9.204 8.190 0.201 0.000 0.431 128 S N 2.032 117.629 115.700 -0.172 0.000 2.563 128 S HA 0.113 4.434 4.470 -0.507 -0.156 0.284 128 S C 2.140 176.582 174.600 -0.264 0.000 1.331 128 S CA 1.403 59.405 58.200 -0.330 0.000 1.047 128 S CB 0.390 63.438 63.200 -0.254 0.000 0.859 128 S HN 0.215 8.398 8.310 -0.211 0.000 0.514 129 Y N -0.802 119.373 120.300 -0.208 0.000 2.333 129 Y HA -0.231 4.225 4.550 -0.156 0.000 0.290 129 Y C 1.078 176.790 175.900 -0.313 0.000 1.144 129 Y CA 1.936 59.808 58.100 -0.381 0.000 1.228 129 Y CB -0.724 37.246 38.460 -0.817 0.000 0.985 129 Y HN -0.089 7.153 8.280 -1.731 0.000 0.542 130 W N -4.788 116.696 121.300 0.307 0.000 2.812 130 W HA -0.053 4.736 4.660 0.214 0.000 0.263 130 W C 1.337 177.948 176.519 0.153 0.000 1.284 130 W CA -0.529 56.948 57.345 0.220 0.000 1.430 130 W CB 0.274 29.848 29.460 0.190 0.000 1.088 130 W HN -0.777 7.345 8.180 -0.056 0.024 0.623 131 Y N 0.844 121.242 120.300 0.164 0.000 2.193 131 Y HA -0.393 4.170 4.550 0.022 0.000 0.285 131 Y C -0.590 175.290 175.900 -0.034 0.000 1.166 131 Y CA 5.019 63.126 58.100 0.011 0.000 1.181 131 Y CB -1.835 36.559 38.460 -0.110 0.000 0.976 131 Y HN -0.575 7.900 8.280 0.325 0.000 0.520 132 P HA -0.170 3.923 4.420 -0.544 0.000 0.217 132 P C 1.174 178.590 177.300 0.193 0.000 1.151 132 P CA 2.590 65.750 63.100 0.099 0.000 0.828 132 P CB -0.769 31.327 31.700 0.661 0.000 0.788 133 V N -2.827 117.226 119.914 0.232 0.000 2.568 133 V HA -0.362 3.922 4.120 0.274 0.000 0.253 133 V C 1.806 177.921 176.094 0.034 0.000 1.072 133 V CA 2.852 65.275 62.300 0.206 0.000 1.084 133 V CB -1.174 30.817 31.823 0.280 0.000 0.676 133 V HN -0.593 7.750 8.190 0.283 0.016 0.469 134 R N -2.530 117.914 120.500 -0.093 0.000 2.115 134 R HA -0.228 4.057 4.340 -0.093 0.000 0.230 134 R C 1.664 177.855 176.300 -0.181 0.000 1.111 134 R CA 1.673 57.672 56.100 -0.168 0.000 0.976 134 R CB -0.786 29.336 30.300 -0.296 0.000 0.870 134 R HN -0.686 7.353 8.270 -0.138 0.149 0.445 135 Q N -4.119 115.553 119.800 -0.214 0.000 2.331 135 Q HA 0.012 4.257 4.340 -0.159 0.000 0.203 135 Q C 0.697 176.679 176.000 -0.030 0.000 0.944 135 Q CA 0.111 55.828 55.803 -0.143 0.000 0.892 135 Q CB 0.862 29.495 28.738 -0.174 0.000 0.983 135 Q HN -0.423 7.569 8.270 -0.238 0.136 0.482 136 V N -4.952 114.941 119.914 -0.035 0.000 3.170 136 V HA 0.124 4.187 4.120 -0.095 0.000 0.309 136 V C 0.182 176.168 176.094 -0.180 0.000 1.071 136 V CA -1.777 60.440 62.300 -0.138 0.000 1.063 136 V CB 0.493 32.116 31.823 -0.332 0.000 1.123 136 V HN -0.739 7.410 8.190 -0.019 0.030 0.464 137 V N -1.702 118.056 119.914 -0.259 0.000 3.336 137 V HA 0.230 4.279 4.120 -0.118 0.000 0.304 137 V C 0.642 176.599 176.094 -0.229 0.000 1.073 137 V CA -0.791 61.381 62.300 -0.215 0.000 1.074 137 V CB 1.185 32.869 31.823 -0.232 0.000 1.161 137 V HN 0.116 8.105 8.190 -0.335 0.000 0.460 138 S N 2.092 117.754 115.700 -0.064 0.000 2.365 138 S HA -0.355 4.104 4.470 -0.019 0.000 0.225 138 S C 1.785 176.403 174.600 0.030 0.000 1.039 138 S CA 3.748 61.960 58.200 0.019 0.000 1.033 138 S CB -0.401 62.866 63.200 0.113 0.000 0.887 138 S HN 0.374 8.685 8.310 0.001 0.000 0.447 139 F N -3.063 116.798 119.950 -0.147 0.000 2.293 139 F HA 0.035 4.475 4.527 -0.144 0.000 0.297 139 F C 1.224 176.800 175.800 -0.372 0.000 1.089 139 F CA 1.283 59.161 58.000 -0.204 0.000 1.377 139 F CB -1.191 37.711 39.000 -0.163 0.000 1.051 139 F HN -0.270 8.272 8.300 0.404 0.000 0.511 140 K N 1.908 121.855 120.400 -0.755 0.000 2.103 140 K HA -0.321 3.503 4.320 -0.827 0.000 0.204 140 K C 2.256 178.468 176.600 -0.648 0.000 1.052 140 K CA 3.553 59.332 56.287 -0.846 0.000 0.945 140 K CB -0.383 31.500 32.500 -1.029 0.000 0.722 140 K HN -0.726 6.948 8.250 -0.961 0.000 0.443 141 R N -1.112 119.143 120.500 -0.407 0.000 2.096 141 R HA -0.423 3.832 4.340 -0.142 0.000 0.240 141 R C 2.110 178.373 176.300 -0.062 0.000 1.139 141 R CA 4.123 60.118 56.100 -0.175 0.000 0.952 141 R CB -0.293 29.951 30.300 -0.093 0.000 0.854 141 R HN 0.455 8.487 8.270 -0.396 0.000 0.436 142 D N -1.290 119.071 120.400 -0.065 0.000 2.097 142 D HA -0.194 4.458 4.640 0.020 0.000 0.195 142 D C 2.283 178.597 176.300 0.025 0.000 0.989 142 D CA 3.105 57.106 54.000 0.002 0.000 0.827 142 D CB -0.404 40.411 40.800 0.025 0.000 0.966 142 D HN -0.575 7.737 8.370 -0.097 0.000 0.456 143 V N 0.409 120.321 119.914 -0.004 0.000 2.261 143 V HA -0.476 3.700 4.120 0.093 0.000 0.246 143 V C 2.243 178.389 176.094 0.086 0.000 1.047 143 V CA 4.471 66.814 62.300 0.072 0.000 1.015 143 V CB -0.495 31.404 31.823 0.127 0.000 0.642 143 V HN -0.705 7.426 8.190 -0.099 0.000 0.446 144 Y N -1.162 119.061 120.300 -0.129 0.000 2.224 144 Y HA -0.317 4.136 4.550 -0.162 0.000 0.289 144 Y C 2.389 178.289 175.900 0.001 0.000 1.146 144 Y CA 1.840 59.895 58.100 -0.075 0.000 1.182 144 Y CB -1.096 37.325 38.460 -0.065 0.000 0.983 144 Y HN 0.401 8.640 8.280 0.115 0.111 0.524 145 R N -1.602 119.021 120.500 0.206 0.000 2.092 145 R HA -0.397 4.168 4.340 0.376 0.000 0.231 145 R C 2.008 178.394 176.300 0.144 0.000 1.119 145 R CA 3.582 59.825 56.100 0.239 0.000 0.970 145 R CB -0.459 29.957 30.300 0.193 0.000 0.864 145 R HN 0.445 8.711 8.270 0.170 0.107 0.440 146 R N -0.040 120.488 120.500 0.046 0.000 2.083 146 R HA -0.284 4.079 4.340 0.038 0.000 0.237 146 R C 2.388 178.599 176.300 -0.148 0.000 1.137 146 R CA 3.600 59.697 56.100 -0.004 0.000 0.951 146 R CB -0.626 29.684 30.300 0.018 0.000 0.851 146 R HN -0.340 7.881 8.270 0.050 0.079 0.434 147 V N 0.078 119.775 119.914 -0.361 0.000 2.380 147 V HA -0.458 3.161 4.120 -0.834 0.000 0.251 147 V C 2.361 177.944 176.094 -0.852 0.000 1.063 147 V CA 4.147 65.961 62.300 -0.809 0.000 1.055 147 V CB -0.618 30.469 31.823 -1.227 0.000 0.657 147 V HN 0.385 8.399 8.190 -0.293 0.000 0.455 148 M N -1.845 117.471 119.600 -0.473 0.000 2.081 148 M HA -0.262 3.859 4.480 -0.598 0.000 0.261 148 M C 2.045 178.171 176.300 -0.290 0.000 1.075 148 M CA 2.291 57.319 55.300 -0.454 0.000 1.133 148 M CB -0.953 31.413 32.600 -0.389 0.000 1.330 148 M HN -0.344 7.688 8.290 -0.260 0.102 0.414 149 K N -0.322 120.097 120.400 0.033 0.000 2.103 149 K HA -0.379 4.104 4.320 0.271 0.000 0.207 149 K C 2.609 179.251 176.600 0.071 0.000 1.048 149 K CA 3.172 59.568 56.287 0.180 0.000 0.930 149 K CB -0.445 32.203 32.500 0.247 0.000 0.716 149 K HN 0.189 8.515 8.250 0.127 0.000 0.444 150 E N -1.677 118.553 120.200 0.050 0.000 2.153 150 E HA -0.258 4.179 4.350 0.145 0.000 0.194 150 E C 1.737 178.568 176.600 0.384 0.000 0.988 150 E CA 2.723 59.249 56.400 0.210 0.000 0.811 150 E CB -0.176 29.724 29.700 0.334 0.000 0.746 150 E HN 0.101 8.416 8.360 -0.047 0.016 0.466 151 F N -4.144 115.725 119.950 -0.135 0.000 2.724 151 F HA 0.241 4.702 4.527 -0.110 0.000 0.306 151 F C 1.411 177.105 175.800 -0.176 0.000 1.100 151 F CA -2.451 55.463 58.000 -0.142 0.000 1.255 151 F CB -0.875 38.032 39.000 -0.155 0.000 1.072 151 F HN -0.542 7.690 8.300 0.079 0.116 0.589 152 A N 2.208 124.976 122.820 -0.087 0.000 1.908 152 A HA -0.434 3.573 4.320 -0.520 0.000 0.218 152 A C 1.118 178.607 177.584 -0.159 0.000 1.181 152 A CA 3.709 55.561 52.037 -0.309 0.000 0.627 152 A CB -1.172 17.629 19.000 -0.331 0.000 0.818 152 A HN 0.374 8.373 8.150 -0.072 0.108 0.445 153 S N -2.274 113.396 115.700 -0.050 0.000 2.402 153 S HA -0.331 4.130 4.470 -0.015 0.000 0.229 153 S C 1.725 176.317 174.600 -0.014 0.000 1.021 153 S CA 2.788 60.977 58.200 -0.018 0.000 0.974 153 S CB -0.186 63.015 63.200 0.002 0.000 0.800 153 S HN -0.299 7.992 8.310 -0.019 0.007 0.484 154 V N 2.143 122.048 119.914 -0.015 0.000 2.358 154 V HA -0.342 3.772 4.120 -0.010 0.000 0.246 154 V C 1.493 177.592 176.094 0.008 0.000 1.047 154 V CA 3.360 65.654 62.300 -0.009 0.000 1.035 154 V CB -0.660 31.148 31.823 -0.026 0.000 0.658 154 V HN -0.401 7.652 8.190 -0.012 0.130 0.452 155 V N 0.622 120.539 119.914 0.005 0.000 2.332 155 V HA -0.486 3.676 4.120 0.070 0.000 0.248 155 V C 2.572 178.704 176.094 0.062 0.000 1.055 155 V CA 3.938 66.267 62.300 0.048 0.000 1.038 155 V CB -1.108 30.758 31.823 0.071 0.000 0.651 155 V HN -0.191 7.905 8.190 -0.023 0.080 0.450 156 M N -1.446 118.175 119.600 0.035 0.000 2.065 156 M HA -0.329 4.207 4.480 0.094 0.000 0.259 156 M C 3.147 179.475 176.300 0.047 0.000 1.069 156 M CA 2.100 57.435 55.300 0.058 0.000 1.110 156 M CB -1.541 31.085 32.600 0.043 0.000 1.328 156 M HN -0.174 8.110 8.290 -0.010 0.000 0.405 157 S N 0.001 115.720 115.700 0.031 0.000 2.423 157 S HA -0.265 4.220 4.470 0.026 0.000 0.231 157 S C 2.199 176.815 174.600 0.028 0.000 1.014 157 S CA 2.626 60.841 58.200 0.025 0.000 0.965 157 S CB -0.028 63.181 63.200 0.015 0.000 0.785 157 S HN -0.704 7.620 8.310 0.023 0.000 0.495 158 L N 1.405 122.649 121.223 0.034 0.000 2.275 158 L HA -0.284 4.076 4.340 0.032 0.000 0.215 158 L C 0.997 177.893 176.870 0.044 0.000 1.119 158 L CA 2.466 57.330 54.840 0.040 0.000 0.790 158 L CB -0.257 41.833 42.059 0.052 0.000 0.919 158 L HN 0.175 8.214 8.230 0.036 0.213 0.443 159 Q N -3.520 116.310 119.800 0.050 0.000 2.311 159 Q HA -0.216 4.146 4.340 0.037 0.000 0.203 159 Q C 1.343 177.361 176.000 0.030 0.000 0.954 159 Q CA 2.633 58.461 55.803 0.043 0.000 0.885 159 Q CB 0.170 28.939 28.738 0.053 0.000 0.963 159 Q HN -0.107 8.085 8.270 0.058 0.113 0.471 160 E N -2.934 117.283 120.200 0.029 0.000 2.251 160 E HA 0.048 4.410 4.350 0.021 0.000 0.194 160 E C 0.742 177.352 176.600 0.018 0.000 0.964 160 E CA 0.832 57.245 56.400 0.023 0.000 0.868 160 E CB 0.676 30.390 29.700 0.023 0.000 0.828 160 E HN -0.718 7.561 8.360 0.034 0.101 0.481 161 N N -2.756 115.955 118.700 0.018 0.000 2.443 161 N HA -0.062 4.686 4.740 0.013 0.000 0.184 161 N C 0.490 176.008 175.510 0.013 0.000 1.037 161 N CA 1.766 54.825 53.050 0.015 0.000 0.896 161 N CB 0.700 39.196 38.487 0.015 0.000 0.959 161 N HN -0.185 8.208 8.380 0.022 0.000 0.442 162 T N -2.118 112.445 114.554 0.015 0.000 3.213 162 T HA -0.343 4.017 4.350 0.017 0.000 0.427 162 T C -2.362 172.346 174.700 0.014 0.000 0.772 162 T CA 0.280 62.388 62.100 0.013 0.000 2.150 162 T CB -1.052 67.821 68.868 0.007 0.000 1.655 162 T HN 0.050 8.302 8.240 0.018 -0.002 0.584 163 P HA -0.133 4.296 4.420 0.016 0.000 0.262 163 P C -0.349 176.963 177.300 0.020 0.000 1.199 163 P CA -0.328 62.783 63.100 0.019 0.000 0.763 163 P CB 0.416 32.129 31.700 0.022 0.000 0.790 164 K N 0.000 120.410 120.400 0.017 0.000 2.780 164 K HA 0.000 4.375 4.320 0.011 -0.048 0.191 164 K CA 0.000 56.295 56.287 0.014 0.000 0.838 164 K CB 0.000 32.507 32.500 0.011 0.000 1.064 164 K HN 0.000 8.259 8.250 0.015 0.000 0.543