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 2k11_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESRAKKFQR QHMDSDSSPS SSSTYcNQMM RRRNMTQGRc KPVNTFVHEP DATA SEQUENCE LVDVQNVcFQ EKVTcKNGQG NcYKSNSSMH ITDcRLTNGS RYPNcAYRTS DATA SEQUENCE PKERHIIVAc EGSPYVPVHF DASVEDS 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 K HA 0.000 4.333 4.320 0.021 0.000 0.191 1 K C 0.000 176.615 176.600 0.024 0.000 0.988 1 K CA 0.000 56.299 56.287 0.021 0.000 0.838 1 K CB 0.000 32.511 32.500 0.018 0.000 1.064 2 E N 0.315 120.531 120.200 0.026 0.000 2.232 2 E HA 0.442 4.811 4.350 0.032 0.000 0.264 2 E C -1.419 175.203 176.600 0.036 0.000 0.973 2 E CA -0.719 55.700 56.400 0.031 0.000 0.849 2 E CB 1.847 31.565 29.700 0.030 0.000 1.198 2 E HN 0.047 8.422 8.360 0.025 0.000 0.407 3 S N -0.247 115.480 115.700 0.044 0.000 2.732 3 S HA 0.259 4.756 4.470 0.044 0.000 0.293 3 S C -0.309 174.328 174.600 0.061 0.000 1.159 3 S CA -0.687 57.542 58.200 0.050 0.000 0.847 3 S CB 1.722 64.953 63.200 0.052 0.000 1.169 3 S HN -0.055 8.284 8.310 0.047 0.000 0.501 4 R N 0.385 120.923 120.500 0.064 0.000 2.048 4 R HA -0.059 4.330 4.340 0.082 0.000 0.224 4 R C 1.087 177.454 176.300 0.112 0.000 1.163 4 R CA 2.248 58.395 56.100 0.078 0.000 0.956 4 R CB 0.130 30.465 30.300 0.059 0.000 0.849 4 R HN 0.570 8.874 8.270 0.056 0.000 0.435 5 A N -0.023 122.855 122.820 0.095 0.000 1.884 5 A HA -0.339 4.061 4.320 0.133 0.000 0.219 5 A C 2.070 179.772 177.584 0.196 0.000 1.197 5 A CA 3.128 55.243 52.037 0.130 0.000 0.637 5 A CB -1.217 17.832 19.000 0.082 0.000 0.827 5 A HN 0.415 8.606 8.150 0.068 0.000 0.450 6 K N -2.569 117.912 120.400 0.135 0.000 2.059 6 K HA -0.320 4.072 4.320 0.121 0.000 0.212 6 K C 2.174 178.851 176.600 0.128 0.000 1.050 6 K CA 3.113 59.471 56.287 0.118 0.000 0.927 6 K CB -0.776 31.771 32.500 0.080 0.000 0.714 6 K HN 0.121 8.434 8.250 0.105 0.000 0.447 7 K N -1.800 118.678 120.400 0.131 0.000 2.103 7 K HA -0.269 4.096 4.320 0.074 0.000 0.207 7 K C 1.132 177.827 176.600 0.159 0.000 1.048 7 K CA 2.717 59.075 56.287 0.118 0.000 0.930 7 K CB -0.436 32.131 32.500 0.112 0.000 0.716 7 K HN -0.536 7.694 8.250 0.125 0.095 0.444 8 F N -0.821 119.192 119.950 0.104 0.000 2.171 8 F HA -0.162 4.703 4.527 0.230 -0.200 0.300 8 F C 1.881 177.799 175.800 0.196 0.000 1.090 8 F CA 2.766 60.879 58.000 0.189 0.000 1.293 8 F CB 0.202 39.312 39.000 0.185 0.000 1.013 8 F HN -0.536 7.859 8.300 0.361 0.121 0.486 9 Q N -0.763 119.105 119.800 0.112 0.000 1.993 9 Q HA -0.345 3.972 4.340 -0.039 0.000 0.202 9 Q C 2.361 178.326 176.000 -0.058 0.000 0.984 9 Q CA 2.746 58.556 55.803 0.011 0.000 0.837 9 Q CB -0.557 28.236 28.738 0.091 0.000 0.902 9 Q HN -0.463 7.840 8.270 0.244 0.114 0.423 10 R N -3.948 116.539 120.500 -0.021 0.000 2.346 10 R HA -0.134 4.186 4.340 -0.034 0.000 0.199 10 R C 1.940 178.203 176.300 -0.061 0.000 1.015 10 R CA 1.352 57.433 56.100 -0.032 0.000 1.058 10 R CB -0.436 29.857 30.300 -0.012 0.000 0.921 10 R HN -0.695 7.586 8.270 0.017 0.000 0.475 11 Q N -1.807 117.897 119.800 -0.160 0.000 2.274 11 Q HA -0.095 4.091 4.340 -0.256 0.000 0.198 11 Q C 0.809 176.463 176.000 -0.578 0.000 0.955 11 Q CA 2.438 58.018 55.803 -0.372 0.000 0.859 11 Q CB 2.200 30.670 28.738 -0.446 0.000 0.956 11 Q HN -0.522 7.402 8.270 -0.164 0.247 0.516 12 H N -5.939 112.932 119.070 -0.332 0.000 2.657 12 H HA 0.213 4.563 4.556 -0.343 0.000 0.262 12 H C -0.475 174.781 175.328 -0.119 0.000 0.965 12 H CA 0.574 56.408 56.048 -0.357 0.000 1.184 12 H CB 2.662 32.038 29.762 -0.644 0.000 1.443 12 H HN -0.145 7.854 8.280 -0.469 0.000 0.462 13 M N 0.581 120.124 119.600 -0.095 0.000 2.350 13 M HA -0.053 4.442 4.480 0.025 0.000 0.338 13 M C -1.039 175.248 176.300 -0.022 0.000 1.559 13 M CA -0.342 54.946 55.300 -0.021 0.000 1.217 13 M CB -1.678 30.912 32.600 -0.016 0.000 1.808 13 M HN -0.710 7.410 8.290 -0.283 0.000 0.458 14 D N 2.145 122.506 120.400 -0.065 0.000 2.501 14 D HA 0.073 4.623 4.640 -0.150 0.000 0.224 14 D C 0.800 177.034 176.300 -0.110 0.000 1.202 14 D CA -0.200 53.693 54.000 -0.179 0.000 0.829 14 D CB 1.279 41.807 40.800 -0.454 0.000 1.023 14 D HN 0.077 8.414 8.370 -0.055 0.000 0.499 15 S N 1.107 116.791 115.700 -0.027 0.000 2.414 15 S HA -0.460 4.076 4.470 0.111 0.000 0.241 15 S C 1.274 175.912 174.600 0.065 0.000 1.079 15 S CA 3.682 61.915 58.200 0.056 0.000 1.087 15 S CB -1.178 62.061 63.200 0.065 0.000 0.927 15 S HN 0.404 8.636 8.310 -0.015 0.069 0.456 16 D N 3.312 123.726 120.400 0.023 0.000 2.268 16 D HA -0.276 4.377 4.640 0.021 0.000 0.189 16 D C 0.438 176.764 176.300 0.043 0.000 1.010 16 D CA 2.215 56.227 54.000 0.019 0.000 0.862 16 D CB -0.123 40.671 40.800 -0.010 0.000 0.943 16 D HN 0.311 8.673 8.370 0.004 0.011 0.451 17 S N -0.140 115.602 115.700 0.069 0.000 2.600 17 S HA 0.124 4.644 4.470 0.084 0.000 0.265 17 S C -0.513 174.192 174.600 0.176 0.000 1.325 17 S CA 1.263 59.544 58.200 0.134 0.000 1.002 17 S CB 1.144 64.487 63.200 0.238 0.000 0.921 17 S HN -0.146 8.190 8.310 0.034 -0.006 0.554 18 S N 1.978 117.721 115.700 0.070 0.000 2.693 18 S HA 0.193 4.592 4.470 -0.119 0.000 0.276 18 S C -2.023 172.309 174.600 -0.447 0.000 1.192 18 S CA -1.435 56.694 58.200 -0.119 0.000 0.994 18 S CB 0.846 63.985 63.200 -0.101 0.000 1.012 18 S HN 0.157 8.513 8.310 0.076 0.000 0.550 19 P HA 0.064 3.551 4.420 -1.556 0.000 0.296 19 P C -0.228 176.841 177.300 -0.386 0.000 1.295 19 P CA -0.455 62.146 63.100 -0.831 0.000 0.754 19 P CB 0.687 32.060 31.700 -0.546 0.000 1.311 20 S N -2.120 113.426 115.700 -0.256 0.000 3.783 20 S HA -0.238 4.173 4.470 -0.098 0.000 0.360 20 S C -0.807 173.734 174.600 -0.098 0.000 1.006 20 S CA -0.132 57.989 58.200 -0.132 0.000 1.115 20 S CB -0.780 62.358 63.200 -0.103 0.000 0.893 20 S HN 0.244 8.397 8.310 -0.261 0.000 0.475 21 S N 0.868 116.498 115.700 -0.115 0.000 2.415 21 S HA 0.119 4.568 4.470 -0.036 0.000 0.313 21 S C -1.277 173.305 174.600 -0.029 0.000 1.067 21 S CA 0.194 58.331 58.200 -0.105 0.000 1.099 21 S CB 0.356 63.327 63.200 -0.381 0.000 0.991 21 S HN 0.149 8.380 8.310 -0.132 0.000 0.491 22 S N 4.256 119.971 115.700 0.025 0.000 2.665 22 S HA 0.093 4.735 4.470 0.038 -0.149 0.240 22 S C 0.200 174.845 174.600 0.075 0.000 1.081 22 S CA 0.031 58.256 58.200 0.042 0.000 0.887 22 S CB 0.960 64.175 63.200 0.025 0.000 0.805 22 S HN 0.206 8.536 8.310 0.034 0.000 0.486 23 S N 1.637 117.390 115.700 0.088 0.000 2.731 23 S HA -0.117 4.392 4.470 0.066 0.000 0.249 23 S C 0.537 175.215 174.600 0.129 0.000 1.390 23 S CA 1.150 59.406 58.200 0.093 0.000 0.964 23 S CB 0.360 63.612 63.200 0.087 0.000 0.965 23 S HN -0.052 8.306 8.310 0.080 0.000 0.579 24 T N -1.113 113.501 114.554 0.101 0.000 3.427 24 T HA -0.154 4.262 4.350 0.111 0.000 0.256 24 T C 1.048 175.842 174.700 0.157 0.000 1.172 24 T CA 1.419 63.582 62.100 0.104 0.000 1.018 24 T CB -0.175 68.720 68.868 0.044 0.000 0.981 24 T HN 0.124 8.407 8.240 0.072 0.000 0.555 25 Y N 4.079 124.414 120.300 0.059 0.000 1.929 25 Y HA -0.606 3.959 4.550 0.026 0.000 0.247 25 Y C 1.347 177.318 175.900 0.118 0.000 1.176 25 Y CA 3.797 61.931 58.100 0.058 0.000 1.075 25 Y CB -0.321 38.170 38.460 0.052 0.000 0.907 25 Y HN -0.224 8.044 8.280 0.270 0.174 0.499 26 c N -2.568 116.383 118.600 0.585 0.000 2.413 26 c HA -0.431 4.547 4.570 0.681 0.000 0.277 26 c C 2.302 176.702 174.090 0.516 0.000 1.228 26 c CA 4.060 60.724 56.329 0.558 0.000 1.731 26 c CB -2.090 40.691 42.510 0.452 0.000 2.042 26 c HN -0.249 8.343 8.230 0.604 0.000 0.468 27 N N -1.178 117.764 118.700 0.403 0.000 2.122 27 N HA -0.488 4.324 4.740 -0.015 -0.081 0.199 27 N C 1.446 177.026 175.510 0.117 0.000 1.007 27 N CA 3.234 56.382 53.050 0.163 0.000 0.892 27 N CB -0.007 38.495 38.487 0.025 0.000 1.050 27 N HN 0.132 8.715 8.380 0.338 0.000 0.468 28 Q N -2.525 117.336 119.800 0.101 0.000 2.252 28 Q HA -0.070 4.286 4.340 0.027 0.000 0.195 28 Q C 2.061 178.089 176.000 0.047 0.000 0.974 28 Q CA 2.034 57.858 55.803 0.035 0.000 0.846 28 Q CB 0.992 29.712 28.738 -0.031 0.000 0.943 28 Q HN -0.237 8.087 8.270 0.100 0.006 0.516 29 M N 0.672 120.240 119.600 -0.055 0.000 2.405 29 M HA -0.510 3.839 4.480 -0.218 0.000 0.256 29 M C 2.241 178.615 176.300 0.123 0.000 1.067 29 M CA 3.193 58.412 55.300 -0.135 0.000 1.073 29 M CB -0.917 31.388 32.600 -0.491 0.000 1.273 29 M HN 0.583 8.802 8.290 -0.118 0.000 0.443 30 M N -2.716 117.075 119.600 0.319 0.000 2.116 30 M HA -0.466 4.167 4.480 0.256 0.000 0.255 30 M C 2.224 178.621 176.300 0.161 0.000 1.075 30 M CA 3.495 58.926 55.300 0.218 0.000 1.087 30 M CB -0.973 31.610 32.600 -0.029 0.000 1.340 30 M HN -0.356 8.067 8.290 0.388 0.099 0.402 31 R N -2.541 118.077 120.500 0.197 0.000 2.090 31 R HA -0.244 4.174 4.340 0.130 0.000 0.228 31 R C 3.087 179.422 176.300 0.057 0.000 1.110 31 R CA 2.739 58.913 56.100 0.123 0.000 0.973 31 R CB -0.311 30.044 30.300 0.092 0.000 0.869 31 R HN 0.145 8.448 8.270 0.247 0.115 0.440 32 R N -1.404 119.115 120.500 0.032 0.000 2.189 32 R HA -0.145 4.190 4.340 -0.008 0.000 0.218 32 R C 1.634 177.931 176.300 -0.005 0.000 1.074 32 R CA 2.113 58.208 56.100 -0.008 0.000 0.991 32 R CB -0.144 30.124 30.300 -0.054 0.000 0.883 32 R HN 0.182 8.263 8.270 0.041 0.213 0.457 33 R N -3.798 116.715 120.500 0.022 0.000 2.346 33 R HA 0.053 4.390 4.340 -0.005 0.000 0.225 33 R C -0.815 175.488 176.300 0.006 0.000 0.987 33 R CA -1.081 55.030 56.100 0.018 0.000 1.106 33 R CB -1.396 28.953 30.300 0.081 0.000 1.090 33 R HN -0.103 8.058 8.270 0.054 0.141 0.502 34 N N -3.175 115.533 118.700 0.013 0.000 2.740 34 N HA -0.315 4.440 4.740 0.026 0.000 0.248 34 N C -1.045 174.471 175.510 0.010 0.000 1.062 34 N CA 1.442 54.501 53.050 0.015 0.000 0.704 34 N CB -1.527 36.965 38.487 0.009 0.000 0.968 34 N HN -0.364 7.901 8.380 0.018 0.127 0.547 35 M N -4.663 114.946 119.600 0.015 0.000 2.421 35 M HA 0.084 4.551 4.480 -0.022 0.000 0.258 35 M C -0.443 175.884 176.300 0.045 0.000 1.122 35 M CA 0.342 55.639 55.300 -0.006 0.000 1.078 35 M CB 1.698 34.257 32.600 -0.069 0.000 1.380 35 M HN -0.683 7.627 8.290 0.033 0.000 0.499 36 T N -4.795 109.815 114.554 0.092 0.000 3.176 36 T HA 0.088 4.659 4.350 0.164 -0.123 0.263 36 T C -0.432 174.379 174.700 0.184 0.000 1.021 36 T CA -1.299 60.893 62.100 0.154 0.000 0.905 36 T CB 0.482 69.452 68.868 0.170 0.000 1.057 36 T HN -0.672 7.616 8.240 0.081 0.000 0.558 37 Q N 0.863 120.737 119.800 0.124 0.000 2.286 37 Q HA -0.224 4.213 4.340 0.161 0.000 0.265 37 Q C 1.034 177.113 176.000 0.131 0.000 1.080 37 Q CA 1.327 57.208 55.803 0.130 0.000 0.906 37 Q CB -0.466 28.314 28.738 0.070 0.000 1.227 37 Q HN -0.354 7.886 8.270 0.084 0.080 0.409 38 G N 6.187 115.137 108.800 0.250 0.000 2.417 38 G HA2 -0.409 3.568 3.960 0.028 0.000 0.233 38 G HA3 -0.409 3.505 3.960 -0.077 0.000 0.233 38 G C -1.706 172.791 174.900 -0.672 0.000 1.103 38 G CA 0.268 45.346 45.100 -0.036 0.000 0.647 38 G HN 0.415 8.967 8.290 0.437 0.000 0.512 39 R N -1.959 118.412 120.500 -0.214 0.000 2.846 39 R HA 0.203 4.111 4.340 -0.721 0.000 0.263 39 R C -2.665 173.771 176.300 0.226 0.000 1.080 39 R CA -1.488 54.485 56.100 -0.213 0.000 0.961 39 R CB 3.489 33.689 30.300 -0.168 0.000 1.231 39 R HN -0.954 7.230 8.270 0.034 0.107 0.465 40 c N -0.822 117.897 118.600 0.198 0.000 2.382 40 c HA 0.272 4.990 4.570 0.246 0.000 0.327 40 c C -0.532 173.651 174.090 0.156 0.000 1.250 40 c CA -1.657 54.802 56.329 0.217 0.000 1.707 40 c CB 0.724 43.359 42.510 0.209 0.000 2.272 40 c HN 0.182 8.482 8.230 0.117 0.000 0.506 41 K N 6.707 127.219 120.400 0.187 0.000 2.276 41 K HA 0.401 4.749 4.320 0.046 0.000 0.283 41 K C -0.273 176.404 176.600 0.130 0.000 1.044 41 K CA -3.113 53.226 56.287 0.087 0.000 0.944 41 K CB 0.441 32.911 32.500 -0.050 0.000 1.012 41 K HN -0.074 8.340 8.250 0.273 0.000 0.472 42 P HA -0.104 4.377 4.420 0.103 0.000 0.217 42 P C -1.608 175.713 177.300 0.035 0.000 1.151 42 P CA 1.329 64.469 63.100 0.066 0.000 0.828 42 P CB 0.653 32.373 31.700 0.034 0.000 0.788 43 V N -5.342 114.540 119.914 -0.053 0.000 3.258 43 V HA 0.186 4.317 4.120 -0.115 -0.080 0.299 43 V C -1.927 174.027 176.094 -0.233 0.000 1.376 43 V CA -1.799 60.431 62.300 -0.117 0.000 1.063 43 V CB 4.215 36.002 31.823 -0.061 0.000 1.103 43 V HN -0.821 7.332 8.190 -0.063 0.000 0.451 44 N N -0.197 118.327 118.700 -0.293 0.000 3.227 44 N HA 0.178 4.727 4.740 -0.318 0.000 0.241 44 N C -2.372 172.902 175.510 -0.393 0.000 1.480 44 N CA -0.411 52.399 53.050 -0.399 0.000 0.886 44 N CB 2.723 40.837 38.487 -0.623 0.000 1.406 44 N HN 0.911 9.073 8.380 -0.240 0.073 0.514 45 T N -0.022 114.222 114.554 -0.518 0.000 3.566 45 T HA 0.312 4.587 4.350 -0.327 -0.121 0.330 45 T C -1.263 173.091 174.700 -0.576 0.000 0.877 45 T CA 0.356 62.180 62.100 -0.460 0.000 1.030 45 T CB 1.300 69.950 68.868 -0.363 0.000 1.033 45 T HN 0.152 8.035 8.240 -0.595 0.000 0.463 46 F N 5.544 125.312 119.950 -0.302 0.000 2.408 46 F HA 0.370 4.853 4.527 -0.320 -0.148 0.303 46 F C 0.665 176.291 175.800 -0.291 0.000 1.268 46 F CA -0.348 57.471 58.000 -0.301 0.000 1.218 46 F CB 1.396 40.254 39.000 -0.238 0.000 1.283 46 F HN 0.486 8.655 8.300 -0.217 0.000 0.545 47 V N -3.068 116.849 119.914 0.006 0.000 2.760 47 V HA 0.116 4.252 4.120 0.026 0.000 0.309 47 V C -1.259 174.766 176.094 -0.115 0.000 1.077 47 V CA -0.409 61.887 62.300 -0.008 0.000 0.910 47 V CB 3.464 35.352 31.823 0.109 0.000 1.008 47 V HN 0.140 8.440 8.190 0.073 -0.066 0.424 48 H N 3.566 122.687 119.070 0.085 0.000 2.505 48 H HA 0.327 4.889 4.556 0.010 0.000 0.286 48 H C -0.682 174.701 175.328 0.091 0.000 1.072 48 H CA -0.876 55.202 56.048 0.049 0.000 1.141 48 H CB 0.853 30.620 29.762 0.009 0.000 1.550 48 H HN 0.613 8.878 8.280 0.183 0.125 0.547 49 E N -0.191 120.134 120.200 0.208 0.000 2.221 49 E HA 0.370 4.848 4.350 0.213 0.000 0.268 49 E C -2.220 174.458 176.600 0.131 0.000 0.933 49 E CA -3.496 53.017 56.400 0.189 0.000 0.809 49 E CB 2.353 32.159 29.700 0.176 0.000 1.190 49 E HN -0.469 7.917 8.360 0.170 0.077 0.406 50 P HA 0.166 4.635 4.420 0.083 0.000 0.271 50 P C 0.667 178.024 177.300 0.094 0.000 1.216 50 P CA -0.547 62.608 63.100 0.091 0.000 0.771 50 P CB 1.103 32.849 31.700 0.077 0.000 0.864 51 L N 6.311 127.592 121.223 0.096 0.000 1.978 51 L HA -0.387 4.032 4.340 0.132 0.000 0.218 51 L C 1.832 178.755 176.870 0.087 0.000 1.075 51 L CA 3.437 58.342 54.840 0.108 0.000 0.767 51 L CB -0.575 41.551 42.059 0.113 0.000 0.890 51 L HN 0.277 8.560 8.230 0.088 0.000 0.434 52 V N -2.461 117.502 119.914 0.081 0.000 2.353 52 V HA -0.601 3.572 4.120 0.088 0.000 0.260 52 V C 1.026 177.163 176.094 0.072 0.000 1.091 52 V CA 3.654 66.002 62.300 0.079 0.000 1.088 52 V CB -0.277 31.590 31.823 0.073 0.000 0.672 52 V HN -0.042 8.195 8.190 0.080 0.000 0.455 53 D N -0.583 119.856 120.400 0.066 0.000 2.077 53 D HA -0.219 4.453 4.640 0.054 0.000 0.196 53 D C 2.596 178.914 176.300 0.028 0.000 0.986 53 D CA 3.506 57.539 54.000 0.054 0.000 0.829 53 D CB -0.325 40.512 40.800 0.061 0.000 0.983 53 D HN -0.442 7.837 8.370 0.073 0.135 0.453 54 V N -0.792 119.146 119.914 0.039 0.000 2.380 54 V HA -0.504 3.613 4.120 -0.004 0.000 0.251 54 V C 2.216 178.256 176.094 -0.090 0.000 1.063 54 V CA 3.325 65.629 62.300 0.007 0.000 1.055 54 V CB -0.180 31.694 31.823 0.084 0.000 0.657 54 V HN -0.846 7.385 8.190 0.068 0.000 0.455 55 Q N -1.880 117.876 119.800 -0.073 0.000 2.050 55 Q HA -0.385 3.780 4.340 -0.292 0.000 0.202 55 Q C 2.917 178.705 176.000 -0.352 0.000 0.980 55 Q CA 3.179 58.870 55.803 -0.188 0.000 0.840 55 Q CB -0.344 28.387 28.738 -0.011 0.000 0.898 55 Q HN 0.272 8.527 8.270 0.001 0.015 0.424 56 N N -0.412 118.238 118.700 -0.084 0.000 2.192 56 N HA -0.260 4.672 4.740 0.321 0.000 0.188 56 N C 2.351 177.780 175.510 -0.135 0.000 1.013 56 N CA 2.854 55.924 53.050 0.034 0.000 0.863 56 N CB -0.608 37.941 38.487 0.104 0.000 0.990 56 N HN -0.463 7.917 8.380 0.001 0.000 0.430 57 V N 1.659 121.459 119.914 -0.190 0.000 2.252 57 V HA -0.488 3.595 4.120 -0.061 0.000 0.249 57 V C 1.434 177.351 176.094 -0.294 0.000 1.056 57 V CA 4.559 66.760 62.300 -0.166 0.000 1.022 57 V CB -0.366 31.376 31.823 -0.135 0.000 0.641 57 V HN -0.712 7.240 8.190 -0.162 0.141 0.445 58 c N -2.731 115.462 118.600 -0.680 0.000 2.400 58 c HA -0.240 3.563 4.570 -1.278 0.000 0.291 58 c C 0.069 173.844 174.090 -0.526 0.000 1.372 58 c CA 2.320 58.029 56.329 -1.033 0.000 1.800 58 c CB -2.180 39.520 42.510 -1.350 0.000 1.869 58 c HN -0.536 7.264 8.230 -0.716 0.000 0.533 59 F N -4.626 115.290 119.950 -0.056 0.000 2.720 59 F HA 0.256 4.788 4.527 0.009 0.000 0.301 59 F C 0.900 176.711 175.800 0.018 0.000 1.103 59 F CA -0.450 57.548 58.000 -0.003 0.000 1.291 59 F CB -0.274 38.721 39.000 -0.008 0.000 1.086 59 F HN -0.265 7.493 8.300 -0.565 0.203 0.592 60 Q N -0.733 119.138 119.800 0.119 0.000 2.159 60 Q HA 0.008 4.416 4.340 0.113 0.000 0.194 60 Q C -0.148 175.908 176.000 0.093 0.000 0.968 60 Q CA 1.575 57.437 55.803 0.098 0.000 0.837 60 Q CB 1.790 30.567 28.738 0.065 0.000 0.920 60 Q HN -0.260 7.859 8.270 0.014 0.160 0.485 61 E N -2.450 117.805 120.200 0.093 0.000 2.423 61 E HA 0.350 4.760 4.350 0.099 0.000 0.269 61 E C -2.649 174.073 176.600 0.202 0.000 0.948 61 E CA -1.234 55.232 56.400 0.110 0.000 0.802 61 E CB 3.668 33.413 29.700 0.075 0.000 1.339 61 E HN -0.180 8.219 8.360 0.066 0.000 0.445 62 K N -0.815 119.672 120.400 0.147 0.000 2.532 62 K HA 0.233 4.688 4.320 0.224 0.000 0.265 62 K C -1.947 174.614 176.600 -0.066 0.000 0.948 62 K CA -1.476 54.872 56.287 0.102 0.000 0.842 62 K CB 3.138 35.702 32.500 0.107 0.000 1.392 62 K HN -0.069 8.231 8.250 0.083 0.000 0.436 63 V N -1.682 118.096 119.914 -0.226 0.000 3.206 63 V HA 0.517 4.565 4.120 -0.120 0.000 0.305 63 V C -1.973 173.979 176.094 -0.237 0.000 1.257 63 V CA -2.574 59.619 62.300 -0.179 0.000 1.057 63 V CB 3.336 35.081 31.823 -0.129 0.000 1.075 63 V HN 0.802 8.612 8.190 -0.458 0.105 0.443 64 T N 1.942 116.401 114.554 -0.158 0.000 2.860 64 T HA 0.197 4.638 4.350 -0.160 -0.187 0.299 64 T C -0.480 174.124 174.700 -0.159 0.000 1.045 64 T CA -0.052 61.960 62.100 -0.146 0.000 1.071 64 T CB 0.317 69.128 68.868 -0.095 0.000 0.985 64 T HN -0.083 8.086 8.240 -0.119 0.000 0.537 65 c N 1.621 120.132 118.600 -0.149 0.000 2.668 65 c HA 0.234 4.715 4.570 -0.147 0.000 0.355 65 c C 0.552 174.582 174.090 -0.100 0.000 1.277 65 c CA -1.352 54.890 56.329 -0.145 0.000 1.787 65 c CB 3.222 45.624 42.510 -0.179 0.000 2.233 65 c HN 0.135 8.362 8.230 -0.134 -0.078 0.495 66 K N 1.688 122.033 120.400 -0.092 0.000 2.059 66 K HA -0.480 3.812 4.320 -0.045 0.000 0.212 66 K C 1.368 177.935 176.600 -0.055 0.000 1.050 66 K CA 3.194 59.445 56.287 -0.060 0.000 0.927 66 K CB -0.171 32.298 32.500 -0.052 0.000 0.714 66 K HN 0.658 8.839 8.250 -0.114 0.000 0.447 67 N N -1.138 117.522 118.700 -0.065 0.000 2.120 67 N HA -0.180 4.535 4.740 -0.042 0.000 0.188 67 N C 0.058 175.538 175.510 -0.050 0.000 1.024 67 N CA 1.339 54.357 53.050 -0.053 0.000 0.852 67 N CB 0.038 38.492 38.487 -0.055 0.000 1.003 67 N HN -0.079 8.250 8.380 -0.083 0.001 0.424 68 G N -3.208 105.555 108.800 -0.063 0.000 2.148 68 G HA2 -0.230 3.746 3.960 -0.061 0.000 0.120 68 G HA3 -0.230 3.702 3.960 -0.046 0.000 0.120 68 G C -1.605 173.256 174.900 -0.064 0.000 1.034 68 G CA -0.112 44.954 45.100 -0.058 0.000 0.710 68 G HN 0.095 8.253 8.290 -0.077 0.086 0.495 69 Q N -1.036 118.715 119.800 -0.082 0.000 2.572 69 Q HA 0.339 4.638 4.340 -0.067 0.000 0.284 69 Q C 0.226 176.147 176.000 -0.131 0.000 1.091 69 Q CA -1.888 53.865 55.803 -0.083 0.000 0.840 69 Q CB 1.580 30.280 28.738 -0.063 0.000 1.433 69 Q HN -0.455 7.760 8.270 -0.092 -0.001 0.471 70 G N 0.491 109.215 108.800 -0.127 0.000 3.414 70 G HA2 0.013 4.003 3.960 -0.266 0.000 0.258 70 G HA3 0.013 3.885 3.960 -0.148 0.000 0.258 70 G C -1.169 173.525 174.900 -0.343 0.000 1.348 70 G CA -0.032 44.938 45.100 -0.217 0.000 1.319 70 G HN 0.347 8.588 8.290 -0.081 0.000 0.555 71 N N -0.349 118.173 118.700 -0.297 0.000 2.463 71 N HA -0.124 4.555 4.740 -0.101 0.000 0.181 71 N C -0.795 174.419 175.510 -0.492 0.000 1.078 71 N CA 1.102 53.996 53.050 -0.259 0.000 0.902 71 N CB 0.866 39.263 38.487 -0.151 0.000 0.970 71 N HN -0.533 7.587 8.380 -0.231 0.122 0.451 72 c N -3.480 114.693 118.600 -0.711 0.000 2.407 72 c HA 0.435 4.910 4.570 -0.347 -0.113 0.366 72 c C -1.275 172.174 174.090 -1.067 0.000 1.213 72 c CA -0.086 55.870 56.329 -0.621 0.000 2.011 72 c CB 2.175 44.500 42.510 -0.308 0.000 2.306 72 c HN -0.789 7.027 8.230 -0.595 0.057 0.527 73 Y N -2.141 118.077 120.300 -0.138 0.000 2.624 73 Y HA 0.133 4.624 4.550 -0.080 0.012 0.334 73 Y C -2.147 173.684 175.900 -0.116 0.000 1.155 73 Y CA -0.653 57.378 58.100 -0.114 0.000 1.046 73 Y CB 3.261 41.642 38.460 -0.132 0.000 1.316 73 Y HN 0.195 8.459 8.280 -0.026 0.000 0.457 74 K N 0.488 120.934 120.400 0.078 0.000 2.324 74 K HA 0.660 5.171 4.320 0.006 -0.188 0.253 74 K C -0.446 176.185 176.600 0.052 0.000 0.932 74 K CA -1.859 54.447 56.287 0.032 0.000 0.799 74 K CB 3.757 36.260 32.500 0.006 0.000 1.154 74 K HN 0.176 8.488 8.250 0.104 0.000 0.425 75 S N 3.705 119.439 115.700 0.056 0.000 2.563 75 S HA -0.223 4.263 4.470 0.027 0.000 0.294 75 S C 1.171 175.844 174.600 0.121 0.000 1.279 75 S CA 0.452 58.692 58.200 0.067 0.000 1.069 75 S CB 0.826 64.062 63.200 0.061 0.000 0.828 75 S HN 0.350 8.687 8.310 0.045 0.000 0.497 76 N N 1.352 120.101 118.700 0.082 0.000 2.417 76 N HA -0.405 4.388 4.740 0.088 0.000 0.187 76 N C -0.723 174.872 175.510 0.141 0.000 1.027 76 N CA 2.265 55.370 53.050 0.092 0.000 0.891 76 N CB 0.029 38.553 38.487 0.062 0.000 0.956 76 N HN 0.546 8.957 8.380 0.051 0.000 0.442 77 S N -6.878 108.903 115.700 0.136 0.000 2.661 77 S HA 0.123 4.761 4.470 0.280 0.000 0.268 77 S C -1.903 172.463 174.600 -0.390 0.000 1.162 77 S CA -0.889 57.327 58.200 0.026 0.000 0.817 77 S CB 2.374 65.555 63.200 -0.031 0.000 1.141 77 S HN -0.733 7.563 8.310 0.095 0.071 0.477 78 S N 0.204 115.357 115.700 -0.911 0.000 2.580 78 S HA -0.189 3.740 4.470 -0.966 -0.039 0.261 78 S C -0.848 173.535 174.600 -0.361 0.000 1.366 78 S CA 1.543 59.268 58.200 -0.791 0.000 0.996 78 S CB 0.558 63.413 63.200 -0.576 0.000 0.902 78 S HN 0.246 8.103 8.310 -0.755 0.000 0.566 79 M N -0.413 119.029 119.600 -0.263 0.000 2.414 79 M HA 0.252 4.544 4.480 -0.313 0.000 0.287 79 M C -1.979 174.233 176.300 -0.147 0.000 1.181 79 M CA -0.134 55.045 55.300 -0.202 0.000 0.933 79 M CB 4.667 37.242 32.600 -0.043 0.000 1.732 79 M HN -0.245 7.827 8.290 -0.230 0.080 0.486 80 H N 3.164 122.260 119.070 0.043 0.000 2.964 80 H HA -0.132 4.455 4.556 0.051 0.000 0.328 80 H C 0.234 175.632 175.328 0.117 0.000 1.030 80 H CA 1.849 57.943 56.048 0.076 0.000 1.445 80 H CB -0.331 29.483 29.762 0.086 0.000 1.449 80 H HN 0.234 8.295 8.280 -0.365 0.000 0.581 81 I N -2.874 117.830 120.570 0.224 0.000 3.093 81 I HA 0.460 4.770 4.170 0.102 -0.078 0.308 81 I C -2.581 173.610 176.117 0.123 0.000 1.303 81 I CA -1.366 60.016 61.300 0.136 0.000 0.975 81 I CB 4.135 42.187 38.000 0.087 0.000 1.286 81 I HN 0.544 8.883 8.210 0.214 0.000 0.459 82 T N 5.216 119.789 114.554 0.031 0.000 2.912 82 T HA 0.291 4.795 4.350 0.048 -0.125 0.326 82 T C -1.266 173.440 174.700 0.010 0.000 1.080 82 T CA -0.233 61.878 62.100 0.018 0.000 1.000 82 T CB 1.349 70.151 68.868 -0.110 0.000 1.008 82 T HN 0.053 8.151 8.240 -0.014 0.133 0.473 83 D N 6.935 127.336 120.400 0.002 0.000 2.419 83 D HA -0.147 4.450 4.640 -0.071 0.000 0.236 83 D C -1.140 175.149 176.300 -0.019 0.000 1.165 83 D CA 1.643 55.627 54.000 -0.027 0.000 0.882 83 D CB 1.368 42.166 40.800 -0.003 0.000 1.201 83 D HN -0.017 8.364 8.370 0.018 0.000 0.443 84 c N 3.048 121.595 118.600 -0.088 0.000 2.892 84 c HA 0.207 4.795 4.570 0.029 0.000 0.360 84 c C -2.260 171.746 174.090 -0.141 0.000 1.054 84 c CA -0.868 55.400 56.329 -0.100 0.000 1.326 84 c CB 1.081 43.439 42.510 -0.253 0.000 1.806 84 c HN 0.294 8.449 8.230 -0.125 0.000 0.490 85 R N 3.132 123.642 120.500 0.017 0.000 2.686 85 R HA 0.356 4.688 4.340 -0.013 0.000 0.286 85 R C -1.416 175.024 176.300 0.234 0.000 0.969 85 R CA -1.739 54.396 56.100 0.059 0.000 0.898 85 R CB 3.777 34.099 30.300 0.037 0.000 1.183 85 R HN 0.012 8.331 8.270 0.081 0.000 0.456 86 L N 5.193 126.590 121.223 0.290 0.000 2.503 86 L HA 0.309 5.125 4.340 0.400 -0.236 0.287 86 L C 0.163 177.106 176.870 0.122 0.000 1.252 86 L CA 1.682 56.688 54.840 0.278 0.000 0.835 86 L CB 0.543 42.716 42.059 0.191 0.000 1.099 86 L HN -0.074 8.275 8.230 0.200 0.000 0.516 87 T N -1.910 112.673 114.554 0.049 0.000 2.830 87 T HA 0.084 4.453 4.350 0.033 0.000 0.322 87 T C -1.183 173.512 174.700 -0.008 0.000 1.501 87 T CA -0.947 61.167 62.100 0.024 0.000 1.036 87 T CB 2.185 71.072 68.868 0.032 0.000 1.379 87 T HN 0.263 8.504 8.240 0.002 0.000 0.493 88 N N -0.583 118.115 118.700 -0.003 0.000 2.747 88 N HA -0.327 4.410 4.740 -0.005 0.000 0.249 88 N C 0.029 175.531 175.510 -0.013 0.000 1.107 88 N CA 0.574 53.617 53.050 -0.011 0.000 0.707 88 N CB -0.566 37.907 38.487 -0.024 0.000 1.054 88 N HN 0.605 8.989 8.380 0.007 0.000 0.555 89 G N -5.747 103.051 108.800 -0.003 0.000 2.269 89 G HA2 -0.363 3.603 3.960 0.009 0.000 0.277 89 G HA3 -0.363 3.598 3.960 0.001 0.000 0.277 89 G C -0.136 174.759 174.900 -0.007 0.000 1.008 89 G CA 0.354 45.455 45.100 0.001 0.000 0.774 89 G HN 0.035 8.308 8.290 0.004 0.019 0.511 90 S N -0.041 115.644 115.700 -0.026 0.000 2.558 90 S HA -0.317 4.123 4.470 -0.050 0.000 0.287 90 S C -0.838 173.751 174.600 -0.018 0.000 1.321 90 S CA 2.180 60.350 58.200 -0.050 0.000 1.048 90 S CB 0.823 63.952 63.200 -0.117 0.000 0.844 90 S HN -0.589 7.539 8.310 -0.028 0.165 0.512 91 R N 1.235 121.727 120.500 -0.013 0.000 2.663 91 R HA 0.171 4.548 4.340 0.061 0.000 0.267 91 R C -2.065 174.272 176.300 0.060 0.000 1.038 91 R CA -1.569 54.556 56.100 0.041 0.000 0.886 91 R CB 3.450 33.780 30.300 0.050 0.000 1.249 91 R HN 0.025 8.273 8.270 -0.037 0.000 0.463 92 Y N 3.350 123.645 120.300 -0.008 0.000 2.805 92 Y HA -0.131 4.533 4.550 -0.011 -0.121 0.337 92 Y C -0.404 175.490 175.900 -0.010 0.000 1.252 92 Y CA 0.773 58.869 58.100 -0.006 0.000 1.515 92 Y CB 0.341 38.804 38.460 0.005 0.000 1.305 92 Y HN 0.110 8.529 8.280 0.231 0.000 0.600 93 P HA -0.093 2.949 4.420 -2.296 0.000 0.226 93 P C -1.017 176.035 177.300 -0.413 0.000 1.153 93 P CA 0.717 63.142 63.100 -1.125 0.000 0.777 93 P CB 0.884 32.047 31.700 -0.894 0.000 0.794 94 N N 1.278 119.842 118.700 -0.225 0.000 2.407 94 N HA -0.138 4.504 4.740 -0.164 0.000 0.250 94 N C -0.921 174.507 175.510 -0.135 0.000 1.236 94 N CA 0.791 53.750 53.050 -0.153 0.000 0.879 94 N CB 0.343 38.765 38.487 -0.110 0.000 1.088 94 N HN -0.360 7.857 8.380 -0.198 0.044 0.450 95 c N 0.485 118.967 118.600 -0.197 0.000 2.679 95 c HA 0.182 4.575 4.570 -0.295 0.000 0.354 95 c C -1.125 172.596 174.090 -0.615 0.000 1.067 95 c CA -0.721 55.399 56.329 -0.349 0.000 1.317 95 c CB 0.924 43.306 42.510 -0.215 0.000 1.843 95 c HN 0.104 8.218 8.230 -0.193 0.000 0.459 96 A N 6.039 128.476 122.820 -0.639 0.000 2.330 96 A HA 0.358 4.567 4.320 -0.483 -0.179 0.313 96 A C -2.525 174.731 177.584 -0.546 0.000 1.124 96 A CA -1.031 50.696 52.037 -0.517 0.000 0.774 96 A CB 2.250 21.119 19.000 -0.220 0.000 1.198 96 A HN 0.021 7.883 8.150 -0.480 0.000 0.465 97 Y N -0.528 119.788 120.300 0.028 0.000 2.602 97 Y HA 0.499 5.186 4.550 0.020 -0.126 0.342 97 Y C 0.144 176.070 175.900 0.043 0.000 1.029 97 Y CA -2.293 55.826 58.100 0.032 0.000 1.080 97 Y CB 3.709 42.191 38.460 0.038 0.000 1.284 97 Y HN 0.184 8.455 8.280 -0.221 -0.123 0.485 98 R N 1.541 122.168 120.500 0.210 0.000 2.272 98 R HA 0.257 4.668 4.340 0.117 0.000 0.323 98 R C -0.988 175.386 176.300 0.124 0.000 1.002 98 R CA -1.212 54.965 56.100 0.130 0.000 0.900 98 R CB 0.709 31.061 30.300 0.086 0.000 1.151 98 R HN 0.370 8.776 8.270 0.227 0.000 0.507 99 T N 7.367 122.004 114.554 0.138 0.000 2.765 99 T HA -0.157 4.491 4.350 0.126 -0.222 0.284 99 T C -0.248 174.490 174.700 0.062 0.000 0.946 99 T CA 1.469 63.639 62.100 0.117 0.000 1.185 99 T CB 0.153 69.105 68.868 0.139 0.000 0.887 99 T HN 0.166 8.495 8.240 0.149 0.000 0.532 100 S N 6.242 121.969 115.700 0.045 0.000 2.601 100 S HA 0.394 4.883 4.470 0.030 0.000 0.312 100 S C -2.056 172.559 174.600 0.025 0.000 1.107 100 S CA -3.403 54.816 58.200 0.031 0.000 1.129 100 S CB 0.915 64.133 63.200 0.030 0.000 0.982 100 S HN 0.103 8.334 8.310 0.046 0.107 0.469 101 P HA 0.125 4.564 4.420 0.032 0.000 0.269 101 P C -0.792 176.527 177.300 0.032 0.000 1.252 101 P CA -0.162 62.949 63.100 0.018 0.000 0.780 101 P CB -0.008 31.686 31.700 -0.011 0.000 0.829 102 K N 4.594 125.027 120.400 0.056 0.000 2.466 102 K HA 0.408 4.756 4.320 0.047 0.000 0.277 102 K C -2.247 174.399 176.600 0.077 0.000 1.039 102 K CA -0.869 55.451 56.287 0.055 0.000 0.904 102 K CB 5.062 37.587 32.500 0.042 0.000 1.506 102 K HN -0.068 8.226 8.250 0.074 0.000 0.441 103 E N -1.327 118.900 120.200 0.044 0.000 2.317 103 E HA 0.570 5.069 4.350 0.018 -0.139 0.270 103 E C -1.268 175.299 176.600 -0.056 0.000 0.899 103 E CA -0.992 55.404 56.400 -0.007 0.000 0.814 103 E CB 1.903 31.576 29.700 -0.044 0.000 1.296 103 E HN 0.205 8.584 8.360 0.032 0.000 0.404 104 R N 2.147 122.617 120.500 -0.050 0.000 2.766 104 R HA 0.237 4.488 4.340 -0.148 0.000 0.270 104 R C -0.681 175.586 176.300 -0.055 0.000 1.035 104 R CA -2.261 53.807 56.100 -0.053 0.000 0.911 104 R CB 4.181 34.522 30.300 0.069 0.000 1.243 104 R HN 0.160 8.419 8.270 -0.019 0.000 0.460 105 H N -1.334 117.744 119.070 0.013 0.000 2.830 105 H HA 0.010 4.719 4.556 0.010 -0.147 0.382 105 H C 0.680 176.036 175.328 0.046 0.000 1.423 105 H CA 1.986 58.045 56.048 0.018 0.000 1.464 105 H CB 0.404 30.171 29.762 0.008 0.000 1.495 105 H HN 0.266 8.638 8.280 0.153 0.000 0.617 106 I N -8.013 112.656 120.570 0.166 0.000 2.984 106 I HA 0.294 4.546 4.170 0.136 0.000 0.303 106 I C -2.099 173.994 176.117 -0.039 0.000 1.381 106 I CA -0.683 60.674 61.300 0.096 0.000 0.988 106 I CB 4.065 42.165 38.000 0.166 0.000 1.307 106 I HN 0.269 8.579 8.210 0.168 0.000 0.460 107 I N 1.472 121.956 120.570 -0.143 0.000 2.418 107 I HA 0.849 5.148 4.170 -0.121 -0.202 0.287 107 I C -0.927 174.968 176.117 -0.371 0.000 1.008 107 I CA -1.262 59.933 61.300 -0.175 0.000 1.104 107 I CB 1.552 39.504 38.000 -0.080 0.000 1.264 107 I HN -0.227 7.916 8.210 -0.112 0.000 0.438 108 V N 0.623 120.356 119.914 -0.302 0.000 3.040 108 V HA 0.492 4.466 4.120 -0.337 -0.057 0.312 108 V C -2.319 173.703 176.094 -0.119 0.000 1.115 108 V CA -3.194 58.909 62.300 -0.328 0.000 0.998 108 V CB 3.830 35.374 31.823 -0.465 0.000 1.042 108 V HN 0.068 8.151 8.190 -0.178 0.000 0.433 109 A N 1.896 124.654 122.820 -0.104 0.000 2.322 109 A HA 0.603 5.037 4.320 -0.026 -0.130 0.327 109 A C -0.571 176.861 177.584 -0.255 0.000 1.394 109 A CA -1.876 50.072 52.037 -0.149 0.000 0.921 109 A CB 0.490 19.277 19.000 -0.354 0.000 1.153 109 A HN -0.095 8.063 8.150 0.013 0.000 0.523 110 c N 2.780 121.222 118.600 -0.263 0.000 2.405 110 c HA 0.688 5.051 4.570 -0.511 -0.099 0.365 110 c C -0.817 172.884 174.090 -0.647 0.000 1.233 110 c CA -1.763 54.222 56.329 -0.573 0.000 2.230 110 c CB 0.798 42.770 42.510 -0.896 0.000 2.443 110 c HN 0.522 8.761 8.230 0.014 0.000 0.556 111 E N 2.110 121.986 120.200 -0.539 0.000 2.442 111 E HA 0.174 4.315 4.350 -0.349 0.000 0.278 111 E C -0.735 175.833 176.600 -0.053 0.000 1.082 111 E CA -0.448 55.784 56.400 -0.280 0.000 0.861 111 E CB 3.769 33.402 29.700 -0.111 0.000 1.462 111 E HN 0.081 8.176 8.360 -0.441 0.000 0.458 112 G N 0.952 109.818 108.800 0.109 0.000 2.642 112 G HA2 -0.318 3.705 3.960 0.104 0.000 0.231 112 G HA3 -0.318 3.682 3.960 0.067 0.000 0.231 112 G C -2.189 172.825 174.900 0.189 0.000 1.338 112 G CA -0.003 45.167 45.100 0.116 0.000 0.883 112 G HN 0.264 8.643 8.290 0.148 0.000 0.570 113 S N -0.393 115.383 115.700 0.127 0.000 2.619 113 S HA 0.410 4.988 4.470 0.181 0.000 0.280 113 S C -1.527 173.131 174.600 0.095 0.000 1.150 113 S CA -1.935 56.341 58.200 0.126 0.000 0.978 113 S CB 1.208 64.457 63.200 0.082 0.000 1.041 113 S HN -0.072 8.292 8.310 0.091 0.000 0.485 114 P HA 0.138 4.647 4.420 0.148 0.000 0.282 114 P C -1.922 175.536 177.300 0.263 0.000 1.286 114 P CA -0.551 62.650 63.100 0.168 0.000 0.777 114 P CB 1.057 32.849 31.700 0.154 0.000 1.184 115 Y N 0.252 120.653 120.300 0.168 0.000 2.624 115 Y HA -0.147 4.417 4.550 0.023 0.000 0.354 115 Y C -0.580 175.296 175.900 -0.040 0.000 1.051 115 Y CA -0.345 57.814 58.100 0.098 0.000 1.377 115 Y CB -0.762 37.845 38.460 0.246 0.000 1.168 115 Y HN 0.053 8.630 8.280 0.495 0.000 0.525 116 V N -0.287 119.534 119.914 -0.155 0.000 2.962 116 V HA 0.644 4.625 4.120 -0.231 0.000 0.313 116 V C -2.568 173.310 176.094 -0.360 0.000 1.099 116 V CA -4.703 57.475 62.300 -0.204 0.000 0.971 116 V CB 3.151 34.947 31.823 -0.045 0.000 1.028 116 V HN -0.453 7.641 8.190 -0.160 0.000 0.430 117 P HA 0.108 4.257 4.420 -0.661 -0.125 0.270 117 P C -0.887 175.768 177.300 -1.075 0.000 1.242 117 P CA 0.213 62.872 63.100 -0.735 0.000 0.768 117 P CB -0.853 30.438 31.700 -0.681 0.000 0.820 118 V N -4.391 115.059 119.914 -0.774 0.000 3.214 118 V HA 0.249 4.209 4.120 -0.266 0.000 0.330 118 V C -1.413 174.553 176.094 -0.212 0.000 1.403 118 V CA -1.078 60.975 62.300 -0.410 0.000 1.143 118 V CB 0.671 32.414 31.823 -0.133 0.000 1.098 118 V HN -0.118 7.719 8.190 -0.588 0.000 0.463 119 H N -2.840 115.798 119.070 -0.720 0.000 3.060 119 H HA 0.110 4.896 4.556 0.382 0.000 0.330 119 H C -3.000 172.302 175.328 -0.042 0.000 1.305 119 H CA -0.802 55.203 56.048 -0.072 0.000 1.209 119 H CB 2.948 32.679 29.762 -0.053 0.000 1.913 119 H HN -1.077 6.387 8.280 -1.240 0.073 0.534 120 F N 3.486 123.033 119.950 -0.672 0.000 2.482 120 F HA 0.233 4.651 4.527 -0.181 0.000 0.331 120 F C -1.734 173.644 175.800 -0.704 0.000 1.115 120 F CA -0.711 56.934 58.000 -0.592 0.000 0.955 120 F CB 2.704 41.069 39.000 -1.059 0.000 1.136 120 F HN 0.224 8.182 8.300 -0.570 0.000 0.452 121 D N 6.025 126.381 120.400 -0.072 0.000 2.628 121 D HA 0.296 5.002 4.640 0.110 0.000 0.258 121 D C -0.996 175.410 176.300 0.176 0.000 1.165 121 D CA 0.740 54.807 54.000 0.113 0.000 0.991 121 D CB 2.399 43.281 40.800 0.135 0.000 1.104 121 D HN 0.260 8.456 8.370 -0.289 0.000 0.438 122 A N -3.194 119.744 122.820 0.197 0.000 2.590 122 A HA 0.278 4.752 4.320 0.257 0.000 0.294 122 A C -2.137 175.579 177.584 0.221 0.000 1.046 122 A CA -0.481 51.683 52.037 0.212 0.000 0.684 122 A CB 2.359 21.421 19.000 0.103 0.000 1.279 122 A HN -0.563 7.643 8.150 0.093 0.000 0.415 123 S N -0.147 115.687 115.700 0.224 0.000 2.592 123 S HA -0.012 4.597 4.470 0.230 0.000 0.271 123 S C -0.329 174.341 174.600 0.118 0.000 1.326 123 S CA -0.697 57.618 58.200 0.192 0.000 1.024 123 S CB 0.549 63.846 63.200 0.160 0.000 0.921 123 S HN 0.085 8.502 8.310 0.180 0.000 0.527 124 V N 1.037 121.025 119.914 0.122 0.000 3.109 124 V HA 0.122 4.276 4.120 0.057 0.000 0.317 124 V C 0.089 176.246 176.094 0.105 0.000 1.074 124 V CA -1.592 60.762 62.300 0.089 0.000 1.033 124 V CB 0.991 32.850 31.823 0.059 0.000 1.111 124 V HN -0.358 7.804 8.190 0.156 0.122 0.458 125 E N 0.066 120.307 120.200 0.068 0.000 2.162 125 E HA 0.033 4.432 4.350 0.082 0.000 0.193 125 E C -0.599 176.058 176.600 0.096 0.000 0.953 125 E CA 1.453 57.896 56.400 0.072 0.000 0.849 125 E CB 0.770 30.493 29.700 0.038 0.000 0.810 125 E HN 0.433 8.812 8.360 0.033 0.000 0.470 126 D N -5.619 114.802 120.400 0.035 0.000 2.692 126 D HA 0.119 4.836 4.640 0.128 0.000 0.303 126 D C -1.359 174.817 176.300 -0.206 0.000 1.278 126 D CA -0.936 53.066 54.000 0.003 0.000 0.852 126 D CB 1.711 42.521 40.800 0.017 0.000 1.375 126 D HN -0.553 7.812 8.370 -0.009 0.000 0.453 127 S N 0.000 115.573 115.700 -0.212 0.000 2.498 127 S HA 0.000 4.203 4.470 -0.445 0.000 0.327 127 S CA 0.000 58.042 58.200 -0.263 0.000 1.107 127 S CB 0.000 63.113 63.200 -0.144 0.000 0.593 127 S HN 0.000 8.269 8.310 -0.068 0.000 0.517