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 1k12_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIPEGYTQEN VAVRGKATQS AQLRGEHAAN SEASNAIDGN RDSNFYHGSc DATA SEQUENCE THSSGQANPW WRVDLLQVYT ITSVTITNRG DCCGERISGA EINIGQHLAS DATA SEQUENCE NGVNNPEcSV IGSMATGETK TFHcPAPMIG RYVVTYLPTS ESLHLcEVEV DATA SEQUENCE NVDKPAAA 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.111 176.094 0.028 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.921 31.823 0.162 0.000 1.184 2 I N 1.971 122.562 120.570 0.035 0.000 6.472 2 I HA -0.068 4.103 4.170 0.002 0.000 0.126 2 I C -2.049 174.104 176.117 0.060 0.000 1.826 2 I CA -0.192 61.138 61.300 0.050 0.000 2.037 2 I CB -0.732 37.303 38.000 0.058 0.000 3.494 2 I HN 0.693 8.903 8.210 -0.000 0.000 0.169 3 P HA 0.301 4.721 4.420 -0.000 0.000 0.276 3 P C -0.206 177.217 177.300 0.204 0.000 1.252 3 P CA -0.350 62.821 63.100 0.117 0.000 0.802 3 P CB 0.692 32.449 31.700 0.095 0.000 1.035 4 E N -0.010 120.278 120.200 0.147 0.000 2.452 4 E HA 0.253 4.604 4.350 0.002 0.000 0.261 4 E C 1.234 177.883 176.600 0.082 0.000 0.987 4 E CA 1.308 57.767 56.400 0.099 0.000 0.926 4 E CB -0.592 29.142 29.700 0.057 0.000 0.934 4 E HN 0.784 9.144 8.360 -0.000 0.000 0.452 5 G N 2.579 111.374 108.800 -0.008 0.000 2.284 5 G HA2 -0.310 3.652 3.960 0.002 0.000 0.247 5 G HA3 -0.310 3.652 3.960 0.002 0.000 0.247 5 G C -0.225 174.515 174.900 -0.266 0.000 1.012 5 G CA 0.415 45.420 45.100 -0.158 0.000 0.618 5 G HN 0.496 8.786 8.290 -0.000 0.000 0.521 6 Y N 0.460 120.767 120.300 0.012 0.000 2.488 6 Y HA 0.729 5.281 4.550 0.002 0.000 0.325 6 Y C 0.870 176.778 175.900 0.013 0.000 1.204 6 Y CA 0.166 58.275 58.100 0.014 0.000 1.229 6 Y CB 1.966 40.436 38.460 0.018 0.000 1.274 6 Y HN 0.100 8.380 8.280 -0.000 0.000 0.493 7 T N 0.830 115.501 114.554 0.194 0.000 2.916 7 T HA 0.347 4.698 4.350 0.002 0.000 0.292 7 T C -1.546 173.217 174.700 0.106 0.000 1.064 7 T CA -0.720 61.446 62.100 0.109 0.000 1.011 7 T CB 1.441 70.347 68.868 0.064 0.000 1.152 7 T HN 0.646 8.886 8.240 -0.000 0.000 0.510 8 Q N 1.717 121.555 119.800 0.063 0.000 2.337 8 Q HA 0.577 4.918 4.340 0.002 0.000 0.266 8 Q C -1.474 174.536 176.000 0.017 0.000 1.023 8 Q CA -0.668 55.159 55.803 0.039 0.000 0.829 8 Q CB 1.663 30.419 28.738 0.029 0.000 1.306 8 Q HN 0.592 8.862 8.270 -0.000 0.000 0.449 9 E N 2.074 122.273 120.200 -0.003 0.000 2.266 9 E HA 0.203 4.554 4.350 0.002 0.000 0.268 9 E C -1.513 175.051 176.600 -0.060 0.000 0.879 9 E CA -0.556 55.830 56.400 -0.024 0.000 0.762 9 E CB 1.364 31.052 29.700 -0.021 0.000 1.199 9 E HN 0.618 8.978 8.360 -0.000 0.000 0.422 10 N N 4.022 122.690 118.700 -0.053 0.000 2.439 10 N HA 0.071 4.812 4.740 0.002 0.000 0.243 10 N C 0.702 176.153 175.510 -0.098 0.000 1.088 10 N CA -0.109 52.902 53.050 -0.064 0.000 0.940 10 N CB 0.759 39.227 38.487 -0.031 0.000 1.180 10 N HN 0.400 8.780 8.380 -0.000 0.000 0.505 11 V N 1.742 121.542 119.914 -0.189 0.000 3.573 11 V HA 0.160 4.281 4.120 0.002 0.000 0.270 11 V C 1.929 177.926 176.094 -0.161 0.000 1.221 11 V CA 0.996 63.128 62.300 -0.279 0.000 1.163 11 V CB -0.533 30.834 31.823 -0.760 0.000 0.847 11 V HN 0.606 8.796 8.190 -0.000 0.000 0.468 12 A N 1.655 124.431 122.820 -0.074 0.000 1.969 12 A HA -0.059 4.262 4.320 0.002 0.000 0.218 12 A C 2.259 179.866 177.584 0.040 0.000 1.169 12 A CA 1.980 54.026 52.037 0.015 0.000 0.635 12 A CB -0.779 18.271 19.000 0.083 0.000 0.810 12 A HN 1.192 9.342 8.150 -0.000 0.000 0.445 13 V N -2.355 117.571 119.914 0.020 0.000 3.078 13 V HA -0.116 4.005 4.120 0.002 0.000 0.265 13 V C 1.832 177.943 176.094 0.030 0.000 1.122 13 V CA 1.751 64.071 62.300 0.033 0.000 1.141 13 V CB -1.049 30.788 31.823 0.022 0.000 0.735 13 V HN 0.540 8.730 8.190 -0.000 0.000 0.498 14 R N 1.102 121.613 120.500 0.018 0.000 2.276 14 R HA 0.317 4.658 4.340 0.002 0.000 0.196 14 R C 1.388 177.711 176.300 0.037 0.000 0.961 14 R CA 0.552 56.670 56.100 0.031 0.000 1.024 14 R CB 0.074 30.399 30.300 0.042 0.000 0.940 14 R HN 0.623 8.893 8.270 -0.000 0.000 0.480 15 G N 0.544 109.366 108.800 0.035 0.000 2.583 15 G HA2 0.300 4.261 3.960 0.002 0.000 0.280 15 G HA3 0.300 4.261 3.960 0.002 0.000 0.280 15 G C -0.660 174.259 174.900 0.030 0.000 1.376 15 G CA -0.473 44.643 45.100 0.026 0.000 1.043 15 G HN -0.123 8.167 8.290 -0.000 0.000 0.538 16 K N -0.118 120.289 120.400 0.011 0.000 2.345 16 K HA 0.649 4.970 4.320 0.002 0.000 0.255 16 K C -0.395 176.187 176.600 -0.030 0.000 0.934 16 K CA -0.469 55.825 56.287 0.012 0.000 0.801 16 K CB 1.917 34.425 32.500 0.014 0.000 1.137 16 K HN 0.594 8.844 8.250 -0.000 0.000 0.424 17 A N 1.492 124.296 122.820 -0.027 0.000 2.311 17 A HA 0.807 5.128 4.320 0.002 0.000 0.334 17 A C -0.233 177.267 177.584 -0.139 0.000 1.139 17 A CA -0.407 51.526 52.037 -0.174 0.000 0.830 17 A CB 1.570 20.571 19.000 0.001 0.000 1.234 17 A HN 0.609 8.759 8.150 -0.000 0.000 0.483 18 T N -0.750 113.636 114.554 -0.280 0.000 2.769 18 T HA 0.593 4.944 4.350 0.002 0.000 0.306 18 T C -1.742 172.852 174.700 -0.177 0.000 1.400 18 T CA -0.335 61.700 62.100 -0.108 0.000 1.007 18 T CB 1.364 70.250 68.868 0.031 0.000 1.392 18 T HN 1.137 9.377 8.240 -0.000 0.000 0.500 19 Q N 0.210 119.894 119.800 -0.193 0.000 2.511 19 Q HA 0.585 4.926 4.340 0.002 0.000 0.289 19 Q C 0.843 176.240 176.000 -1.005 0.000 1.021 19 Q CA -0.387 55.105 55.803 -0.519 0.000 0.785 19 Q CB 1.214 29.872 28.738 -0.133 0.000 1.472 19 Q HN 0.621 8.891 8.270 -0.000 0.000 0.411 20 S N 0.491 115.116 115.700 -1.791 0.000 2.359 20 S HA 0.064 4.536 4.470 0.002 0.000 0.224 20 S C 0.748 175.052 174.600 -0.492 0.000 1.035 20 S CA 0.897 58.293 58.200 -1.341 0.000 1.018 20 S CB -0.327 62.053 63.200 -1.367 0.000 0.876 20 S HN 1.087 9.397 8.310 -0.000 0.000 0.448 21 A N 0.137 122.745 122.820 -0.354 0.000 2.532 21 A HA 0.607 4.928 4.320 0.002 0.000 0.296 21 A C -0.881 176.650 177.584 -0.088 0.000 1.058 21 A CA -0.701 51.241 52.037 -0.159 0.000 0.729 21 A CB 1.085 20.021 19.000 -0.107 0.000 1.285 21 A HN 0.368 8.518 8.150 -0.000 0.000 0.396 22 Q N 1.126 120.905 119.800 -0.034 0.000 2.260 22 Q HA 0.526 4.867 4.340 0.002 0.000 0.242 22 Q C -0.461 175.558 176.000 0.031 0.000 0.932 22 Q CA -0.746 55.071 55.803 0.023 0.000 0.891 22 Q CB 1.003 29.762 28.738 0.035 0.000 1.222 22 Q HN 0.896 9.166 8.270 -0.000 0.000 0.453 23 L N 3.251 124.511 121.223 0.061 0.000 2.499 23 L HA 0.118 4.459 4.340 0.002 0.000 0.273 23 L C -0.572 176.292 176.870 -0.009 0.000 1.195 23 L CA 0.977 55.814 54.840 -0.005 0.000 0.882 23 L CB 0.343 42.300 42.059 -0.171 0.000 1.133 23 L HN 0.627 8.857 8.230 -0.000 0.000 0.483 24 R N 3.236 123.723 120.500 -0.021 0.000 2.782 24 R HA 0.828 5.169 4.340 0.002 0.000 0.258 24 R C 0.272 176.554 176.300 -0.030 0.000 1.055 24 R CA -0.327 55.764 56.100 -0.015 0.000 1.065 24 R CB 1.254 31.547 30.300 -0.012 0.000 1.172 24 R HN 1.010 9.280 8.270 -0.000 0.000 0.510 25 G N 0.630 109.412 108.800 -0.029 0.000 2.508 25 G HA2 -0.308 3.653 3.960 0.002 0.000 0.220 25 G HA3 -0.308 3.653 3.960 0.002 0.000 0.220 25 G C 0.671 175.521 174.900 -0.082 0.000 1.287 25 G CA 0.240 45.308 45.100 -0.053 0.000 0.916 25 G HN 0.707 8.997 8.290 -0.000 0.000 0.574 26 E N -0.812 119.292 120.200 -0.161 0.000 2.108 26 E HA -0.286 4.065 4.350 0.002 0.000 0.203 26 E C 1.522 177.942 176.600 -0.300 0.000 1.022 26 E CA 2.040 58.266 56.400 -0.290 0.000 0.823 26 E CB -0.175 29.229 29.700 -0.494 0.000 0.744 26 E HN 0.576 8.936 8.360 -0.000 0.000 0.456 27 H N -1.657 117.459 119.070 0.076 0.000 2.542 27 H HA 0.307 4.864 4.556 0.001 0.000 0.283 27 H C 1.393 176.779 175.328 0.096 0.000 1.059 27 H CA 0.501 56.626 56.048 0.128 0.000 1.162 27 H CB 0.522 30.438 29.762 0.257 0.000 1.539 27 H HN 0.238 8.518 8.280 -0.000 0.000 0.543 28 A N 1.280 124.159 122.820 0.098 0.000 1.986 28 A HA -0.161 4.161 4.320 0.002 0.000 0.220 28 A C 2.541 180.170 177.584 0.075 0.000 1.171 28 A CA 1.618 53.699 52.037 0.073 0.000 0.640 28 A CB -0.494 18.523 19.000 0.027 0.000 0.811 28 A HN 0.411 8.561 8.150 -0.000 0.000 0.451 29 A N -0.428 122.426 122.820 0.058 0.000 2.121 29 A HA -0.085 4.236 4.320 0.002 0.000 0.218 29 A C 1.565 179.147 177.584 -0.004 0.000 1.154 29 A CA 1.335 53.390 52.037 0.030 0.000 0.679 29 A CB -0.342 18.672 19.000 0.025 0.000 0.795 29 A HN 0.548 8.698 8.150 -0.000 0.000 0.458 30 N N -0.504 118.172 118.700 -0.040 0.000 2.236 30 N HA 0.065 4.806 4.740 0.002 0.000 0.196 30 N C 0.654 176.084 175.510 -0.133 0.000 1.114 30 N CA 0.529 53.437 53.050 -0.237 0.000 0.859 30 N CB 0.545 38.609 38.487 -0.704 0.000 0.982 30 N HN 0.314 8.694 8.380 -0.000 0.000 0.493 31 S N 0.135 115.897 115.700 0.103 0.000 2.556 31 S HA 0.084 4.555 4.470 0.002 0.000 0.216 31 S C 0.589 175.302 174.600 0.188 0.000 0.970 31 S CA -0.250 58.102 58.200 0.252 0.000 0.912 31 S CB 0.818 64.182 63.200 0.273 0.000 0.790 31 S HN 0.171 8.481 8.310 -0.000 0.000 0.504 32 E N 1.660 121.934 120.200 0.123 0.000 2.502 32 E HA 0.033 4.384 4.350 0.002 0.000 0.261 32 E C 1.208 177.920 176.600 0.186 0.000 0.974 32 E CA 0.081 56.557 56.400 0.126 0.000 0.936 32 E CB 0.673 30.426 29.700 0.089 0.000 0.926 32 E HN 0.320 8.680 8.360 -0.000 0.000 0.459 33 A N 3.529 126.482 122.820 0.221 0.000 1.986 33 A HA -0.247 4.074 4.320 0.002 0.000 0.220 33 A C 2.144 179.996 177.584 0.446 0.000 1.171 33 A CA 2.165 54.439 52.037 0.395 0.000 0.640 33 A CB -0.510 18.629 19.000 0.232 0.000 0.811 33 A HN 0.664 8.814 8.150 -0.000 0.000 0.451 34 S N 0.479 116.328 115.700 0.248 0.000 2.442 34 S HA -0.190 4.281 4.470 0.002 0.000 0.236 34 S C 1.514 176.230 174.600 0.192 0.000 1.007 34 S CA 1.282 59.607 58.200 0.209 0.000 0.965 34 S CB -0.681 62.593 63.200 0.123 0.000 0.773 34 S HN 0.581 8.891 8.310 -0.000 0.000 0.504 35 N N 2.732 121.529 118.700 0.163 0.000 2.289 35 N HA 0.054 4.796 4.740 0.002 0.000 0.184 35 N C 1.582 177.134 175.510 0.070 0.000 1.016 35 N CA 1.282 54.389 53.050 0.094 0.000 0.872 35 N CB -0.725 37.800 38.487 0.063 0.000 0.973 35 N HN 0.688 9.068 8.380 -0.000 0.000 0.433 36 A N 0.466 123.340 122.820 0.090 0.000 2.235 36 A HA 0.100 4.421 4.320 0.002 0.000 0.208 36 A C 1.376 178.990 177.584 0.050 0.000 1.172 36 A CA 0.266 52.265 52.037 -0.064 0.000 0.786 36 A CB -0.458 18.240 19.000 -0.504 0.000 0.804 36 A HN 0.430 8.580 8.150 -0.000 0.000 0.479 37 I N -3.831 116.835 120.570 0.160 0.000 3.376 37 I HA 0.271 4.442 4.170 0.002 0.000 0.326 37 I C -0.036 176.139 176.117 0.096 0.000 1.538 37 I CA -0.188 61.200 61.300 0.148 0.000 0.989 37 I CB 0.639 38.776 38.000 0.230 0.000 1.413 37 I HN 0.040 8.250 8.210 -0.000 0.000 0.547 38 D N 1.030 121.471 120.400 0.069 0.000 2.342 38 D HA 0.147 4.788 4.640 0.002 0.000 0.221 38 D C 1.442 177.761 176.300 0.031 0.000 1.101 38 D CA 0.278 54.307 54.000 0.049 0.000 0.837 38 D CB 0.243 41.069 40.800 0.043 0.000 0.938 38 D HN 0.524 8.894 8.370 -0.000 0.000 0.508 39 G N 0.660 109.477 108.800 0.028 0.000 2.179 39 G HA2 -0.312 3.650 3.960 0.002 0.000 0.257 39 G HA3 -0.312 3.650 3.960 0.002 0.000 0.257 39 G C -0.127 174.781 174.900 0.012 0.000 1.010 39 G CA 0.151 45.261 45.100 0.017 0.000 0.736 39 G HN 0.620 8.910 8.290 -0.000 0.000 0.513 40 N N -0.625 118.081 118.700 0.011 0.000 2.461 40 N HA 0.401 5.142 4.740 0.002 0.000 0.284 40 N C 1.039 176.553 175.510 0.006 0.000 1.049 40 N CA -0.968 52.088 53.050 0.010 0.000 0.889 40 N CB 0.876 39.370 38.487 0.013 0.000 1.365 40 N HN 0.206 8.586 8.380 -0.000 0.000 0.499 41 R N 0.781 121.284 120.500 0.005 0.000 2.310 41 R HA 0.062 4.403 4.340 0.002 0.000 0.202 41 R C -0.274 176.028 176.300 0.004 0.000 0.933 41 R CA -0.269 55.831 56.100 -0.001 0.000 1.054 41 R CB 0.093 30.392 30.300 -0.002 0.000 0.985 41 R HN 0.510 8.780 8.270 -0.000 0.000 0.489 42 D N 1.391 121.803 120.400 0.020 0.000 2.570 42 D HA -0.084 4.557 4.640 0.002 0.000 0.243 42 D C 0.753 177.054 176.300 0.003 0.000 1.171 42 D CA 0.460 54.482 54.000 0.036 0.000 0.879 42 D CB 0.778 41.636 40.800 0.095 0.000 1.143 42 D HN 0.189 8.559 8.370 -0.000 0.000 0.511 43 S N 2.250 117.940 115.700 -0.017 0.000 2.577 43 S HA -0.016 4.455 4.470 0.002 0.000 0.219 43 S C 0.655 175.217 174.600 -0.063 0.000 0.962 43 S CA -0.610 57.568 58.200 -0.037 0.000 0.921 43 S CB -0.314 62.866 63.200 -0.034 0.000 0.789 43 S HN 0.545 8.855 8.310 -0.000 0.000 0.497 44 N N 0.775 119.406 118.700 -0.115 0.000 2.415 44 N HA 0.156 4.897 4.740 0.002 0.000 0.250 44 N C 0.550 175.974 175.510 -0.144 0.000 1.127 44 N CA -0.459 52.480 53.050 -0.185 0.000 0.945 44 N CB 0.096 38.276 38.487 -0.512 0.000 1.196 44 N HN 0.255 8.635 8.380 -0.000 0.000 0.499 45 F N 4.404 124.204 119.950 -0.249 0.000 2.147 45 F HA -0.267 4.263 4.527 0.004 0.000 0.301 45 F C 0.649 176.230 175.800 -0.365 0.000 1.084 45 F CA 1.623 59.420 58.000 -0.339 0.000 1.268 45 F CB -0.210 38.487 39.000 -0.505 0.000 1.009 45 F HN 0.614 8.914 8.300 -0.000 0.000 0.486 46 Y N -1.137 119.043 120.300 -0.200 0.000 2.639 46 Y HA -0.125 4.426 4.550 0.002 0.000 0.297 46 Y C 2.131 177.986 175.900 -0.075 0.000 1.151 46 Y CA 1.357 59.331 58.100 -0.209 0.000 1.335 46 Y CB -0.900 37.514 38.460 -0.076 0.000 0.994 46 Y HN 0.298 8.578 8.280 -0.000 0.000 0.548 47 H N -1.558 117.456 119.070 -0.094 0.000 2.551 47 H HA 0.174 4.732 4.556 0.002 0.000 0.266 47 H C 1.774 177.023 175.328 -0.132 0.000 0.964 47 H CA 0.174 56.178 56.048 -0.073 0.000 1.180 47 H CB 0.314 30.053 29.762 -0.039 0.000 1.408 47 H HN 0.412 8.692 8.280 -0.000 0.000 0.563 48 G N 0.827 109.542 108.800 -0.142 0.000 2.132 48 G HA2 -0.285 3.676 3.960 0.002 0.000 0.234 48 G HA3 -0.285 3.676 3.960 0.002 0.000 0.234 48 G C 0.761 175.596 174.900 -0.107 0.000 0.989 48 G CA 0.580 45.570 45.100 -0.183 0.000 0.676 48 G HN 0.377 8.667 8.290 -0.000 0.000 0.522 49 S N -0.811 114.843 115.700 -0.078 0.000 2.601 49 S HA 0.502 4.973 4.470 0.002 0.000 0.244 49 S C 0.637 175.226 174.600 -0.018 0.000 1.001 49 S CA 0.496 58.680 58.200 -0.026 0.000 0.984 49 S CB -0.253 62.948 63.200 0.003 0.000 0.842 49 S HN 0.680 8.990 8.310 -0.000 0.000 0.474 50 c N 1.504 120.091 118.600 -0.021 0.000 2.707 50 c HA 0.763 5.335 4.570 0.002 0.000 0.313 50 c C 0.663 174.842 174.090 0.149 0.000 1.209 50 c CA -0.982 55.385 56.329 0.062 0.000 1.635 50 c CB 1.172 43.777 42.510 0.158 0.000 2.206 50 c HN 0.596 8.826 8.230 -0.000 0.000 0.485 51 T N -1.006 113.621 114.554 0.122 0.000 2.847 51 T HA 0.562 4.913 4.350 0.002 0.000 0.279 51 T C -0.746 174.126 174.700 0.286 0.000 0.984 51 T CA -0.047 62.164 62.100 0.186 0.000 0.988 51 T CB 1.047 69.971 68.868 0.093 0.000 1.040 51 T HN 0.859 9.099 8.240 -0.000 0.000 0.528 52 H N 0.480 119.655 119.070 0.174 0.000 3.128 52 H HA 0.360 4.917 4.556 0.001 0.000 0.336 52 H C -0.458 174.900 175.328 0.050 0.000 1.026 52 H CA -0.528 55.582 56.048 0.104 0.000 1.376 52 H CB 1.806 31.621 29.762 0.089 0.000 1.882 52 H HN 0.992 9.272 8.280 -0.000 0.000 0.479 53 S N 2.115 117.923 115.700 0.181 0.000 2.634 53 S HA 0.105 4.576 4.470 0.002 0.000 0.261 53 S C 1.573 176.269 174.600 0.160 0.000 1.271 53 S CA 0.047 58.305 58.200 0.097 0.000 0.985 53 S CB 1.109 64.290 63.200 -0.032 0.000 0.968 53 S HN 0.667 8.977 8.310 -0.000 0.000 0.568 54 S N 0.234 115.962 115.700 0.046 0.000 2.400 54 S HA 0.153 4.624 4.470 0.002 0.000 0.232 54 S C 1.631 176.255 174.600 0.038 0.000 1.025 54 S CA 1.008 59.227 58.200 0.030 0.000 0.993 54 S CB -1.271 61.924 63.200 -0.007 0.000 0.808 54 S HN 2.238 10.548 8.310 -0.000 0.000 0.478 55 G N -0.074 108.742 108.800 0.027 0.000 2.231 55 G HA2 -0.185 3.776 3.960 0.002 0.000 0.206 55 G HA3 -0.185 3.776 3.960 0.002 0.000 0.206 55 G C -0.126 174.769 174.900 -0.009 0.000 0.996 55 G CA -0.100 45.009 45.100 0.014 0.000 0.645 55 G HN 0.587 8.877 8.290 -0.000 0.000 0.498 56 Q N 0.840 120.634 119.800 -0.010 0.000 2.392 56 Q HA 0.594 4.935 4.340 0.002 0.000 0.262 56 Q C 0.894 176.888 176.000 -0.011 0.000 1.003 56 Q CA 0.206 56.004 55.803 -0.008 0.000 0.888 56 Q CB 1.069 29.804 28.738 -0.006 0.000 1.260 56 Q HN 0.783 9.053 8.270 -0.000 0.000 0.435 57 A N 2.501 125.321 122.820 -0.001 0.000 2.466 57 A HA 0.049 4.370 4.320 0.002 0.000 0.238 57 A C -0.070 177.533 177.584 0.032 0.000 1.074 57 A CA 0.177 52.214 52.037 0.000 0.000 0.774 57 A CB -0.226 18.777 19.000 0.006 0.000 1.015 57 A HN 1.036 9.186 8.150 -0.000 0.000 0.498 58 N N -1.064 117.647 118.700 0.020 0.000 2.714 58 N HA -0.133 4.608 4.740 0.002 0.000 0.253 58 N C -2.649 172.985 175.510 0.206 0.000 1.024 58 N CA 0.661 53.770 53.050 0.098 0.000 0.726 58 N CB -1.437 37.187 38.487 0.228 0.000 0.908 58 N HN 0.657 9.037 8.380 -0.000 0.000 0.542 59 P HA 0.212 4.632 4.420 -0.000 0.000 0.276 59 P C -0.296 177.135 177.300 0.219 0.000 1.252 59 P CA -0.277 62.843 63.100 0.033 0.000 0.802 59 P CB 0.741 32.407 31.700 -0.058 0.000 1.035 60 W N 0.477 121.898 121.300 0.202 0.000 3.083 60 W HA 0.559 5.219 4.660 -0.001 0.000 0.333 60 W C -2.510 174.157 176.519 0.247 0.000 1.217 60 W CA -1.001 56.492 57.345 0.247 0.000 1.170 60 W CB 0.822 30.415 29.460 0.222 0.000 1.437 60 W HN 0.512 8.692 8.180 -0.000 0.000 0.557 61 W N 3.667 125.220 121.300 0.422 0.000 2.936 61 W HA 0.684 5.344 4.660 0.000 0.000 0.338 61 W C -1.357 175.429 176.519 0.446 0.000 1.121 61 W CA -1.052 56.474 57.345 0.302 0.000 1.209 61 W CB 1.947 31.487 29.460 0.134 0.000 1.420 61 W HN 0.612 8.792 8.180 -0.000 0.000 0.516 62 R N 4.436 124.627 120.500 -0.514 0.000 2.707 62 R HA 0.744 5.085 4.340 0.002 0.000 0.272 62 R C -2.456 173.248 176.300 -0.993 0.000 1.011 62 R CA -0.796 55.008 56.100 -0.493 0.000 0.893 62 R CB 2.315 32.574 30.300 -0.070 0.000 1.233 62 R HN 0.455 8.725 8.270 -0.000 0.000 0.464 63 V N 2.707 122.296 119.914 -0.541 0.000 2.638 63 V HA 0.371 4.492 4.120 0.002 0.000 0.306 63 V C -1.593 174.449 176.094 -0.087 0.000 1.052 63 V CA -0.617 61.488 62.300 -0.325 0.000 0.885 63 V CB 1.900 33.661 31.823 -0.104 0.000 0.999 63 V HN 0.869 9.059 8.190 -0.000 0.000 0.424 64 D N 5.202 125.561 120.400 -0.068 0.000 2.359 64 D HA 0.301 4.942 4.640 0.002 0.000 0.230 64 D C 0.925 177.134 176.300 -0.151 0.000 1.118 64 D CA -0.189 53.714 54.000 -0.163 0.000 0.844 64 D CB 1.435 42.220 40.800 -0.024 0.000 1.059 64 D HN 0.543 8.913 8.370 -0.000 0.000 0.493 65 L N 3.915 125.029 121.223 -0.180 0.000 2.622 65 L HA 0.022 4.363 4.340 0.002 0.000 0.233 65 L C 1.382 178.266 176.870 0.023 0.000 1.156 65 L CA 0.143 54.974 54.840 -0.016 0.000 0.866 65 L CB -0.382 41.740 42.059 0.105 0.000 0.980 65 L HN 0.606 8.836 8.230 -0.000 0.000 0.448 66 L N -1.768 119.394 121.223 -0.102 0.000 4.982 66 L HA -0.298 4.044 4.340 0.002 0.000 0.402 66 L C 0.353 177.161 176.870 -0.104 0.000 0.863 66 L CA 1.090 55.884 54.840 -0.077 0.000 1.876 66 L CB -1.590 40.463 42.059 -0.010 0.000 1.554 66 L HN 0.657 8.887 8.230 -0.000 0.000 0.603 67 Q N -1.611 118.105 119.800 -0.139 0.000 2.756 67 Q HA 0.653 4.994 4.340 0.002 0.000 0.295 67 Q C -0.968 174.845 176.000 -0.312 0.000 0.903 67 Q CA -1.022 54.641 55.803 -0.234 0.000 0.768 67 Q CB 2.372 30.937 28.738 -0.289 0.000 1.472 67 Q HN -0.116 8.154 8.270 -0.000 0.000 0.416 68 V N 1.791 121.509 119.914 -0.326 0.000 2.614 68 V HA 0.353 4.474 4.120 0.002 0.000 0.291 68 V C -0.983 174.873 176.094 -0.397 0.000 1.049 68 V CA 0.263 62.408 62.300 -0.258 0.000 1.038 68 V CB 0.086 31.804 31.823 -0.175 0.000 0.980 68 V HN 0.638 8.828 8.190 -0.000 0.000 0.481 69 Y N 0.890 121.155 120.300 -0.059 0.000 2.634 69 Y HA 0.489 5.040 4.550 0.002 0.000 0.340 69 Y C 0.417 176.301 175.900 -0.027 0.000 1.058 69 Y CA -0.911 57.168 58.100 -0.035 0.000 1.081 69 Y CB 2.131 40.573 38.460 -0.030 0.000 1.295 69 Y HN 0.417 8.697 8.280 -0.000 0.000 0.487 70 T N 3.171 117.831 114.554 0.176 0.000 2.801 70 T HA 0.510 4.861 4.350 0.002 0.000 0.306 70 T C -0.483 174.264 174.700 0.079 0.000 1.020 70 T CA -0.340 61.813 62.100 0.087 0.000 0.948 70 T CB -0.460 68.439 68.868 0.051 0.000 0.962 70 T HN 0.263 8.503 8.240 -0.000 0.000 0.465 71 I N 2.481 123.087 120.570 0.060 0.000 2.331 71 I HA 0.227 4.398 4.170 0.002 0.000 0.292 71 I C 1.619 177.750 176.117 0.023 0.000 0.998 71 I CA -0.296 61.023 61.300 0.032 0.000 1.267 71 I CB 1.686 39.706 38.000 0.034 0.000 1.386 71 I HN 0.527 8.737 8.210 -0.000 0.000 0.476 72 T N 3.147 117.708 114.554 0.011 0.000 3.031 72 T HA 0.097 4.448 4.350 0.002 0.000 0.254 72 T C 0.550 175.265 174.700 0.026 0.000 1.060 72 T CA 0.930 63.046 62.100 0.026 0.000 1.135 72 T CB 0.164 69.046 68.868 0.024 0.000 0.896 72 T HN 0.784 9.024 8.240 -0.000 0.000 0.472 73 S N -0.908 114.774 115.700 -0.030 0.000 2.636 73 S HA 0.667 5.138 4.470 0.002 0.000 0.268 73 S C -1.719 172.848 174.600 -0.055 0.000 1.159 73 S CA -0.870 57.268 58.200 -0.104 0.000 0.815 73 S CB 1.920 64.884 63.200 -0.393 0.000 1.130 73 S HN 0.004 8.314 8.310 -0.000 0.000 0.471 74 V N 1.341 121.245 119.914 -0.017 0.000 2.525 74 V HA 0.601 4.722 4.120 0.002 0.000 0.299 74 V C -0.619 175.532 176.094 0.095 0.000 1.034 74 V CA -0.415 61.910 62.300 0.042 0.000 0.863 74 V CB 1.888 33.755 31.823 0.074 0.000 0.999 74 V HN 1.031 9.221 8.190 -0.000 0.000 0.423 75 T N 6.414 120.998 114.554 0.050 0.000 2.749 75 T HA 0.590 4.941 4.350 0.002 0.000 0.287 75 T C -0.291 174.457 174.700 0.079 0.000 0.970 75 T CA -0.238 61.898 62.100 0.060 0.000 0.980 75 T CB 0.599 69.462 68.868 -0.007 0.000 0.924 75 T HN 0.286 8.526 8.240 -0.000 0.000 0.456 76 I N 3.087 123.754 120.570 0.163 0.000 2.493 76 I HA 0.363 4.534 4.170 0.002 0.000 0.298 76 I C 0.447 176.605 176.117 0.068 0.000 0.998 76 I CA -0.640 60.715 61.300 0.092 0.000 1.137 76 I CB 1.760 39.829 38.000 0.114 0.000 1.310 76 I HN 0.512 8.722 8.210 -0.000 0.000 0.445 77 T N 5.027 119.580 114.554 -0.002 0.000 2.791 77 T HA 0.241 4.593 4.350 0.002 0.000 0.288 77 T C 0.077 174.766 174.700 -0.019 0.000 0.999 77 T CA -0.528 61.570 62.100 -0.004 0.000 0.952 77 T CB 0.768 69.624 68.868 -0.020 0.000 0.938 77 T HN 0.469 8.709 8.240 -0.000 0.000 0.444 78 N N 2.191 120.893 118.700 0.003 0.000 2.513 78 N HA 0.161 4.902 4.740 0.002 0.000 0.274 78 N C 0.224 175.720 175.510 -0.023 0.000 1.189 78 N CA -0.687 52.363 53.050 0.001 0.000 0.975 78 N CB 0.736 39.237 38.487 0.024 0.000 1.157 78 N HN 0.477 8.857 8.380 -0.000 0.000 0.465 79 R N 1.006 121.480 120.500 -0.043 0.000 2.585 79 R HA 0.089 4.430 4.340 0.002 0.000 0.275 79 R C 0.845 177.088 176.300 -0.095 0.000 1.018 79 R CA 0.710 56.729 56.100 -0.136 0.000 1.072 79 R CB 0.040 30.086 30.300 -0.423 0.000 0.953 79 R HN 0.800 9.070 8.270 -0.000 0.000 0.419 80 G N 2.555 111.306 108.800 -0.081 0.000 2.784 80 G HA2 -0.138 3.823 3.960 0.002 0.000 0.208 80 G HA3 -0.138 3.823 3.960 0.002 0.000 0.208 80 G C 0.737 175.610 174.900 -0.046 0.000 1.120 80 G CA 0.282 45.350 45.100 -0.053 0.000 0.774 80 G HN 0.845 9.135 8.290 -0.000 0.000 0.528 81 D N 0.050 120.423 120.400 -0.045 0.000 2.269 81 D HA -0.014 4.627 4.640 0.002 0.000 0.208 81 D C 1.305 177.601 176.300 -0.006 0.000 0.963 81 D CA 1.027 55.026 54.000 -0.002 0.000 0.864 81 D CB -0.307 40.543 40.800 0.084 0.000 0.936 81 D HN 0.431 8.801 8.370 -0.000 0.000 0.505 82 C N -3.034 116.237 119.300 -0.048 0.000 3.233 82 C HA 0.403 4.864 4.460 0.002 0.000 0.358 82 C C 0.082 175.031 174.990 -0.068 0.000 1.461 82 C CA -0.532 58.463 59.018 -0.039 0.000 1.180 82 C CB 0.745 28.475 27.740 -0.016 0.000 1.604 82 C HN 0.473 8.703 8.230 -0.000 0.000 0.437 83 C N 0.420 119.709 119.300 -0.018 0.000 4.268 83 C HA -0.030 4.432 4.460 0.002 0.000 0.299 83 C C 1.860 176.894 174.990 0.074 0.000 1.429 83 C CA 1.042 60.081 59.018 0.034 0.000 2.018 83 C CB -2.956 24.829 27.740 0.076 0.000 1.277 83 C HN 1.917 10.147 8.230 -0.000 0.000 0.767 84 G N 0.945 109.759 108.800 0.023 0.000 2.559 84 G HA2 -0.094 3.867 3.960 0.002 0.000 0.216 84 G HA3 -0.094 3.867 3.960 0.002 0.000 0.216 84 G C 1.459 176.373 174.900 0.024 0.000 1.126 84 G CA 1.004 46.119 45.100 0.026 0.000 0.778 84 G HN 0.877 9.167 8.290 -0.000 0.000 0.543 85 E N 1.155 121.364 120.200 0.015 0.000 2.371 85 E HA -0.017 4.334 4.350 0.002 0.000 0.194 85 E C 2.069 178.652 176.600 -0.029 0.000 1.012 85 E CA -0.017 56.380 56.400 -0.004 0.000 0.860 85 E CB -0.395 29.301 29.700 -0.006 0.000 0.811 85 E HN 0.382 8.742 8.360 -0.000 0.000 0.502 86 R N 0.512 120.989 120.500 -0.038 0.000 2.152 86 R HA 0.082 4.423 4.340 0.002 0.000 0.232 86 R C 2.364 178.575 176.300 -0.148 0.000 1.117 86 R CA 1.191 57.220 56.100 -0.118 0.000 0.981 86 R CB -0.408 29.757 30.300 -0.224 0.000 0.870 86 R HN 0.203 8.473 8.270 -0.000 0.000 0.451 87 I N 1.208 121.711 120.570 -0.112 0.000 3.291 87 I HA -0.064 4.107 4.170 0.002 0.000 0.279 87 I C -0.165 175.891 176.117 -0.101 0.000 1.294 87 I CA 0.215 61.444 61.300 -0.118 0.000 1.428 87 I CB 0.220 38.170 38.000 -0.083 0.000 1.070 87 I HN -0.027 8.183 8.210 -0.000 0.000 0.478 88 S N 1.148 116.803 115.700 -0.075 0.000 2.544 88 S HA 0.262 4.733 4.470 0.002 0.000 0.290 88 S C 1.032 175.583 174.600 -0.081 0.000 1.276 88 S CA 0.692 58.856 58.200 -0.060 0.000 1.075 88 S CB 0.617 63.794 63.200 -0.039 0.000 0.849 88 S HN 0.721 9.031 8.310 -0.000 0.000 0.494 89 G N 1.817 110.569 108.800 -0.079 0.000 2.194 89 G HA2 -0.131 3.830 3.960 0.002 0.000 0.236 89 G HA3 -0.131 3.830 3.960 0.002 0.000 0.236 89 G C 0.218 175.045 174.900 -0.122 0.000 0.987 89 G CA -0.201 44.845 45.100 -0.090 0.000 0.635 89 G HN 1.202 9.492 8.290 -0.000 0.000 0.520 90 A N 0.128 122.864 122.820 -0.140 0.000 2.498 90 A HA 0.558 4.879 4.320 0.002 0.000 0.239 90 A C 0.347 177.856 177.584 -0.126 0.000 1.068 90 A CA 0.795 52.744 52.037 -0.147 0.000 0.766 90 A CB 0.219 19.127 19.000 -0.155 0.000 1.003 90 A HN 0.518 8.668 8.150 -0.000 0.000 0.497 91 E N 0.828 120.992 120.200 -0.060 0.000 2.199 91 E HA 0.493 4.844 4.350 0.002 0.000 0.269 91 E C -1.174 175.443 176.600 0.028 0.000 0.899 91 E CA -0.329 56.068 56.400 -0.005 0.000 0.772 91 E CB 1.883 31.633 29.700 0.083 0.000 1.155 91 E HN 0.588 8.948 8.360 -0.000 0.000 0.408 92 I N 3.517 124.082 120.570 -0.007 0.000 2.330 92 I HA 0.233 4.405 4.170 0.002 0.000 0.286 92 I C -0.427 175.723 176.117 0.055 0.000 1.025 92 I CA -0.650 60.665 61.300 0.025 0.000 1.197 92 I CB 0.441 38.424 38.000 -0.027 0.000 1.358 92 I HN 0.288 8.498 8.210 -0.000 0.000 0.467 93 N N 8.082 126.829 118.700 0.079 0.000 2.405 93 N HA 0.644 5.385 4.740 0.002 0.000 0.299 93 N C -0.740 174.808 175.510 0.064 0.000 1.075 93 N CA -0.430 52.655 53.050 0.059 0.000 0.884 93 N CB 2.830 41.340 38.487 0.038 0.000 1.194 93 N HN 0.420 8.800 8.380 -0.000 0.000 0.491 94 I N 0.383 120.985 120.570 0.053 0.000 2.499 94 I HA 0.563 4.735 4.170 0.002 0.000 0.288 94 I C 0.189 176.335 176.117 0.048 0.000 1.048 94 I CA -0.707 60.630 61.300 0.061 0.000 1.062 94 I CB 2.278 40.313 38.000 0.057 0.000 1.238 94 I HN 0.493 8.703 8.210 -0.000 0.000 0.426 95 G N 3.414 112.253 108.800 0.065 0.000 2.677 95 G HA2 0.325 4.286 3.960 0.002 0.000 0.291 95 G HA3 0.325 4.286 3.960 0.002 0.000 0.291 95 G C -0.427 174.501 174.900 0.046 0.000 1.435 95 G CA -0.320 44.805 45.100 0.041 0.000 0.826 95 G HN 0.570 8.860 8.290 -0.000 0.000 0.491 96 Q N -0.823 118.927 119.800 -0.084 0.000 2.172 96 Q HA 0.032 4.373 4.340 0.002 0.000 0.200 96 Q C 0.237 176.025 176.000 -0.352 0.000 0.964 96 Q CA 0.870 56.500 55.803 -0.287 0.000 0.855 96 Q CB 0.111 28.523 28.738 -0.542 0.000 0.918 96 Q HN 0.582 8.852 8.270 -0.000 0.000 0.444 97 H N -0.962 118.178 119.070 0.116 0.000 2.797 97 H HA 0.248 4.805 4.556 0.001 0.000 0.362 97 H C -0.932 174.260 175.328 -0.226 0.000 1.183 97 H CA -0.997 55.049 56.048 -0.003 0.000 1.197 97 H CB 1.206 30.946 29.762 -0.037 0.000 1.835 97 H HN -0.060 8.220 8.280 -0.000 0.000 0.567 98 L N 1.855 122.889 121.223 -0.315 0.000 2.397 98 L HA 0.277 4.619 4.340 0.002 0.000 0.263 98 L C 0.305 177.009 176.870 -0.276 0.000 1.136 98 L CA -0.402 54.156 54.840 -0.470 0.000 1.019 98 L CB -0.809 40.835 42.059 -0.691 0.000 1.352 98 L HN 0.668 8.898 8.230 -0.000 0.000 0.420 99 A N 2.478 125.178 122.820 -0.199 0.000 2.797 99 A HA 0.373 4.695 4.320 0.002 0.000 0.296 99 A C 1.016 178.468 177.584 -0.219 0.000 1.580 99 A CA 0.520 52.459 52.037 -0.163 0.000 1.277 99 A CB -0.493 18.445 19.000 -0.103 0.000 1.101 99 A HN 0.849 8.999 8.150 -0.000 0.000 0.562 100 S N 3.028 118.588 115.700 -0.234 0.000 3.766 100 S HA -0.177 4.294 4.470 0.002 0.000 0.416 100 S C 0.574 174.924 174.600 -0.415 0.000 0.902 100 S CA 0.714 58.755 58.200 -0.265 0.000 1.283 100 S CB -1.722 61.347 63.200 -0.219 0.000 0.891 100 S HN 1.333 9.643 8.310 -0.000 0.000 0.556 101 N N -0.730 117.675 118.700 -0.492 0.000 2.800 101 N HA -0.234 4.507 4.740 0.002 0.000 0.250 101 N C 1.060 176.088 175.510 -0.802 0.000 1.078 101 N CA 1.973 54.538 53.050 -0.808 0.000 0.804 101 N CB -1.675 36.078 38.487 -1.223 0.000 1.135 101 N HN 1.954 10.334 8.380 -0.000 0.000 0.565 102 G N -1.561 106.932 108.800 -0.512 0.000 2.234 102 G HA2 -0.394 3.567 3.960 0.002 0.000 0.260 102 G HA3 -0.394 3.567 3.960 0.002 0.000 0.260 102 G C 0.981 175.704 174.900 -0.296 0.000 0.987 102 G CA 0.567 45.457 45.100 -0.351 0.000 0.625 102 G HN 0.412 8.702 8.290 -0.000 0.000 0.532 103 V N 0.952 120.605 119.914 -0.435 0.000 2.568 103 V HA -0.123 3.998 4.120 0.002 0.000 0.253 103 V C 2.024 177.944 176.094 -0.291 0.000 1.072 103 V CA 2.285 64.303 62.300 -0.470 0.000 1.084 103 V CB -0.241 31.111 31.823 -0.784 0.000 0.676 103 V HN 0.575 8.765 8.190 -0.000 0.000 0.469 104 N N -0.148 118.416 118.700 -0.228 0.000 2.235 104 N HA 0.098 4.839 4.740 0.002 0.000 0.209 104 N C 0.281 175.741 175.510 -0.083 0.000 1.122 104 N CA -0.030 52.939 53.050 -0.134 0.000 0.845 104 N CB 0.035 38.445 38.487 -0.129 0.000 1.004 104 N HN 0.441 8.821 8.380 -0.000 0.000 0.499 105 N N 1.558 120.211 118.700 -0.079 0.000 2.381 105 N HA 0.260 5.001 4.740 0.002 0.000 0.254 105 N C -2.356 173.150 175.510 -0.007 0.000 1.264 105 N CA -1.146 51.883 53.050 -0.036 0.000 0.942 105 N CB -0.002 38.468 38.487 -0.029 0.000 1.190 105 N HN -0.052 8.328 8.380 -0.000 0.000 0.495 106 P HA -0.005 4.415 4.420 -0.000 0.000 0.266 106 P C -0.382 176.934 177.300 0.027 0.000 1.195 106 P CA 0.309 63.420 63.100 0.018 0.000 0.768 106 P CB 0.481 32.194 31.700 0.021 0.000 0.838 107 E N 2.153 122.371 120.200 0.031 0.000 2.200 107 E HA 0.089 4.440 4.350 0.002 0.000 0.283 107 E C 0.467 177.093 176.600 0.043 0.000 1.015 107 E CA -0.501 55.922 56.400 0.039 0.000 0.819 107 E CB 0.566 30.289 29.700 0.039 0.000 1.081 107 E HN 0.492 8.852 8.360 -0.000 0.000 0.397 108 c N 3.515 122.144 118.600 0.048 0.000 2.505 108 c HA 0.249 4.820 4.570 0.002 0.000 0.279 108 c C 0.908 175.041 174.090 0.071 0.000 1.316 108 c CA 0.672 57.036 56.329 0.059 0.000 1.720 108 c CB -0.180 42.366 42.510 0.061 0.000 2.050 108 c HN 0.629 8.859 8.230 -0.000 0.000 0.493 109 S N -1.805 113.925 115.700 0.050 0.000 2.615 109 S HA 0.568 5.039 4.470 0.002 0.000 0.268 109 S C -1.829 172.760 174.600 -0.018 0.000 1.146 109 S CA -0.359 57.874 58.200 0.056 0.000 0.818 109 S CB 1.288 64.574 63.200 0.143 0.000 1.111 109 S HN 0.237 8.547 8.310 -0.000 0.000 0.465 110 V N 2.709 122.614 119.914 -0.014 0.000 2.628 110 V HA 0.572 4.693 4.120 0.002 0.000 0.306 110 V C -0.497 175.529 176.094 -0.113 0.000 1.045 110 V CA -0.670 61.593 62.300 -0.062 0.000 0.905 110 V CB 1.708 33.525 31.823 -0.011 0.000 0.997 110 V HN 0.773 8.963 8.190 -0.000 0.000 0.436 111 I N 3.815 124.256 120.570 -0.216 0.000 2.291 111 I HA 0.271 4.443 4.170 0.002 0.000 0.292 111 I C 1.590 177.683 176.117 -0.040 0.000 1.064 111 I CA 0.134 61.296 61.300 -0.229 0.000 1.269 111 I CB 1.117 38.881 38.000 -0.394 0.000 1.418 111 I HN 0.809 9.019 8.210 -0.000 0.000 0.485 112 G N 4.862 113.699 108.800 0.063 0.000 2.433 112 G HA2 -0.085 3.876 3.960 0.002 0.000 0.216 112 G HA3 -0.085 3.876 3.960 0.002 0.000 0.216 112 G C 0.458 175.379 174.900 0.034 0.000 1.186 112 G CA 1.016 46.144 45.100 0.047 0.000 0.779 112 G HN 0.654 8.944 8.290 -0.000 0.000 0.543 113 S N -2.311 113.432 115.700 0.071 0.000 2.622 113 S HA 0.637 5.108 4.470 0.002 0.000 0.275 113 S C -1.227 173.429 174.600 0.093 0.000 1.112 113 S CA -0.917 57.315 58.200 0.053 0.000 0.837 113 S CB 1.304 64.523 63.200 0.032 0.000 1.082 113 S HN 0.179 8.489 8.310 -0.000 0.000 0.456 114 M N 1.569 121.211 119.600 0.070 0.000 2.433 114 M HA 0.698 5.179 4.480 0.002 0.000 0.290 114 M C -0.038 176.286 176.300 0.041 0.000 1.173 114 M CA -0.672 54.675 55.300 0.078 0.000 0.905 114 M CB 2.352 35.019 32.600 0.111 0.000 1.692 114 M HN 1.076 9.366 8.290 -0.000 0.000 0.462 115 A N 1.090 123.927 122.820 0.030 0.000 2.386 115 A HA 0.463 4.784 4.320 0.002 0.000 0.246 115 A C 0.058 177.649 177.584 0.012 0.000 1.089 115 A CA -0.019 52.027 52.037 0.016 0.000 0.790 115 A CB 0.015 19.020 19.000 0.009 0.000 1.042 115 A HN 0.759 8.909 8.150 -0.000 0.000 0.497 116 T N 0.860 115.416 114.554 0.004 0.000 2.853 116 T HA 0.435 4.786 4.350 0.002 0.000 0.298 116 T C 1.395 176.090 174.700 -0.008 0.000 0.978 116 T CA 1.370 63.468 62.100 -0.005 0.000 1.152 116 T CB 0.414 69.276 68.868 -0.010 0.000 0.914 116 T HN 2.011 10.251 8.240 -0.000 0.000 0.539 117 G N 2.944 111.736 108.800 -0.014 0.000 2.159 117 G HA2 -0.244 3.717 3.960 0.002 0.000 0.256 117 G HA3 -0.244 3.717 3.960 0.002 0.000 0.256 117 G C 0.006 174.904 174.900 -0.005 0.000 0.977 117 G CA 0.296 45.388 45.100 -0.014 0.000 0.652 117 G HN 0.810 9.100 8.290 -0.000 0.000 0.531 118 E N 0.708 120.910 120.200 0.004 0.000 2.354 118 E HA 0.492 4.843 4.350 0.002 0.000 0.269 118 E C -0.311 176.298 176.600 0.016 0.000 1.036 118 E CA 0.060 56.466 56.400 0.009 0.000 0.876 118 E CB 0.441 30.152 29.700 0.018 0.000 1.009 118 E HN 0.090 8.450 8.360 -0.000 0.000 0.416 119 T N 5.022 119.578 114.554 0.004 0.000 2.779 119 T HA 0.365 4.716 4.350 0.002 0.000 0.280 119 T C -0.787 173.901 174.700 -0.021 0.000 0.987 119 T CA -0.584 61.519 62.100 0.005 0.000 0.966 119 T CB 0.967 69.832 68.868 -0.006 0.000 0.933 119 T HN 0.376 8.616 8.240 -0.000 0.000 0.442 120 K N 2.231 122.617 120.400 -0.024 0.000 2.498 120 K HA 0.513 4.834 4.320 0.002 0.000 0.254 120 K C -1.067 175.356 176.600 -0.296 0.000 0.933 120 K CA -0.573 55.598 56.287 -0.192 0.000 0.806 120 K CB 1.802 34.123 32.500 -0.298 0.000 1.301 120 K HN 0.473 8.723 8.250 -0.000 0.000 0.432 121 T N 3.444 117.773 114.554 -0.374 0.000 2.799 121 T HA 0.436 4.787 4.350 0.002 0.000 0.286 121 T C -0.930 173.420 174.700 -0.584 0.000 0.973 121 T CA -0.154 61.739 62.100 -0.346 0.000 1.035 121 T CB 0.055 68.756 68.868 -0.278 0.000 0.932 121 T HN 0.263 8.503 8.240 -0.000 0.000 0.469 122 F N 2.532 122.391 119.950 -0.151 0.000 2.375 122 F HA 0.351 4.880 4.527 0.003 0.000 0.361 122 F C 0.651 176.364 175.800 -0.145 0.000 1.117 122 F CA -1.055 56.903 58.000 -0.070 0.000 1.037 122 F CB 0.615 39.600 39.000 -0.025 0.000 1.192 122 F HN 0.567 8.867 8.300 -0.000 0.000 0.452 123 H N 1.180 120.309 119.070 0.098 0.000 2.610 123 H HA 0.341 4.898 4.556 0.002 0.000 0.336 123 H C -0.144 175.232 175.328 0.080 0.000 1.087 123 H CA -0.435 55.652 56.048 0.065 0.000 1.405 123 H CB 0.645 30.419 29.762 0.019 0.000 1.460 123 H HN 0.626 8.906 8.280 -0.000 0.000 0.538 124 c N 5.043 123.734 118.600 0.151 0.000 2.604 124 c HA 0.055 4.626 4.570 0.002 0.000 0.396 124 c C -0.442 173.708 174.090 0.099 0.000 1.282 124 c CA -0.970 55.424 56.329 0.108 0.000 2.292 124 c CB 0.833 43.388 42.510 0.074 0.000 2.633 124 c HN 0.797 9.027 8.230 -0.000 0.000 0.620 125 P HA -0.076 4.344 4.420 -0.000 0.000 0.216 125 P C 0.110 177.436 177.300 0.043 0.000 1.157 125 P CA 1.948 65.081 63.100 0.055 0.000 0.880 125 P CB 0.190 31.916 31.700 0.044 0.000 0.791 126 A N -2.684 120.160 122.820 0.041 0.000 2.566 126 A HA 0.618 4.939 4.320 0.002 0.000 0.292 126 A C -2.799 174.804 177.584 0.032 0.000 1.112 126 A CA -1.708 50.346 52.037 0.029 0.000 0.707 126 A CB 0.394 19.406 19.000 0.020 0.000 1.302 126 A HN -0.179 7.971 8.150 -0.000 0.000 0.409 127 P HA 0.259 4.679 4.420 -0.000 0.000 0.266 127 P C -0.864 176.451 177.300 0.024 0.000 1.195 127 P CA 0.583 63.696 63.100 0.021 0.000 0.768 127 P CB 0.371 32.073 31.700 0.003 0.000 0.838 128 M N 2.797 122.415 119.600 0.031 0.000 2.383 128 M HA 0.426 4.907 4.480 0.002 0.000 0.325 128 M C 0.237 176.557 176.300 0.033 0.000 1.092 128 M CA -0.861 54.457 55.300 0.031 0.000 0.961 128 M CB 1.989 34.611 32.600 0.036 0.000 1.672 128 M HN 0.172 8.462 8.290 -0.000 0.000 0.438 129 I N 1.966 122.549 120.570 0.022 0.000 2.395 129 I HA 0.642 4.813 4.170 0.002 0.000 0.289 129 I C 0.532 176.655 176.117 0.009 0.000 1.023 129 I CA 0.041 61.350 61.300 0.015 0.000 1.350 129 I CB 1.067 39.065 38.000 -0.003 0.000 1.409 129 I HN 0.852 9.062 8.210 -0.000 0.000 0.507 130 G N 4.897 113.706 108.800 0.015 0.000 2.616 130 G HA2 0.312 4.273 3.960 0.002 0.000 0.294 130 G HA3 0.312 4.273 3.960 0.002 0.000 0.294 130 G C -0.363 174.532 174.900 -0.009 0.000 1.489 130 G CA -0.654 44.450 45.100 0.007 0.000 0.836 130 G HN 0.638 8.928 8.290 -0.000 0.000 0.527 131 R N -0.738 119.713 120.500 -0.083 0.000 2.279 131 R HA 0.315 4.656 4.340 0.002 0.000 0.195 131 R C -0.606 175.417 176.300 -0.462 0.000 0.905 131 R CA 0.250 56.181 56.100 -0.281 0.000 1.044 131 R CB 0.346 30.372 30.300 -0.456 0.000 1.056 131 R HN 0.466 8.736 8.270 -0.000 0.000 0.535 132 Y N 0.017 120.304 120.300 -0.022 0.000 2.376 132 Y HA 0.476 5.028 4.550 0.002 0.000 0.340 132 Y C -0.685 175.207 175.900 -0.013 0.000 0.965 132 Y CA -1.071 57.009 58.100 -0.034 0.000 1.078 132 Y CB 2.339 40.754 38.460 -0.076 0.000 1.193 132 Y HN -0.330 7.950 8.280 -0.000 0.000 0.452 133 V N 4.593 124.590 119.914 0.138 0.000 2.444 133 V HA 0.571 4.692 4.120 0.002 0.000 0.294 133 V C -0.652 175.542 176.094 0.167 0.000 1.022 133 V CA -0.810 61.576 62.300 0.143 0.000 0.850 133 V CB 1.580 33.498 31.823 0.158 0.000 0.992 133 V HN 0.567 8.757 8.190 -0.000 0.000 0.426 134 V N 3.415 123.426 119.914 0.160 0.000 2.680 134 V HA 0.558 4.679 4.120 0.002 0.000 0.309 134 V C 0.049 176.306 176.094 0.272 0.000 1.052 134 V CA -0.423 61.997 62.300 0.200 0.000 0.908 134 V CB 2.458 34.311 31.823 0.050 0.000 1.001 134 V HN 0.875 9.065 8.190 -0.000 0.000 0.431 135 T N 4.395 119.193 114.554 0.407 0.000 2.809 135 T HA 0.434 4.785 4.350 0.002 0.000 0.296 135 T C -1.183 173.749 174.700 0.386 0.000 1.015 135 T CA -0.169 62.118 62.100 0.312 0.000 0.954 135 T CB 0.317 69.336 68.868 0.253 0.000 0.950 135 T HN 0.533 8.773 8.240 -0.000 0.000 0.450 136 Y N 4.357 124.748 120.300 0.152 0.000 2.335 136 Y HA 0.648 5.198 4.550 0.001 0.000 0.338 136 Y C -1.251 174.697 175.900 0.080 0.000 0.977 136 Y CA -2.090 56.108 58.100 0.163 0.000 1.114 136 Y CB 0.983 39.515 38.460 0.120 0.000 1.182 136 Y HN 0.470 8.750 8.280 -0.000 0.000 0.463 137 L N 10.360 131.420 121.223 -0.271 0.000 2.297 137 L HA 0.554 4.895 4.340 0.002 0.000 0.277 137 L C -2.355 174.171 176.870 -0.573 0.000 1.040 137 L CA -2.503 52.121 54.840 -0.360 0.000 0.867 137 L CB 1.048 42.995 42.059 -0.187 0.000 1.244 137 L HN 0.476 8.706 8.230 -0.000 0.000 0.433 138 P HA 0.104 4.524 4.420 -0.000 0.000 0.237 138 P C -0.472 176.694 177.300 -0.223 0.000 1.723 138 P CA 0.175 62.953 63.100 -0.537 0.000 0.882 138 P CB -0.372 31.056 31.700 -0.453 0.000 1.810 139 T N -5.053 109.391 114.554 -0.183 0.000 2.696 139 T HA 0.332 4.683 4.350 0.002 0.000 0.291 139 T C 0.519 175.169 174.700 -0.084 0.000 1.095 139 T CA -0.503 61.530 62.100 -0.111 0.000 1.026 139 T CB 0.815 69.616 68.868 -0.113 0.000 1.390 139 T HN -0.248 7.992 8.240 -0.000 0.000 0.513 140 S N 0.671 116.332 115.700 -0.065 0.000 2.710 140 S HA 0.215 4.686 4.470 0.002 0.000 0.224 140 S C 0.105 174.665 174.600 -0.066 0.000 0.948 140 S CA -0.275 57.894 58.200 -0.050 0.000 0.949 140 S CB -0.433 62.746 63.200 -0.034 0.000 0.778 140 S HN 0.457 8.767 8.310 -0.000 0.000 0.498 141 E N 1.256 121.397 120.200 -0.097 0.000 2.250 141 E HA 0.383 4.735 4.350 0.002 0.000 0.265 141 E C -0.227 176.268 176.600 -0.175 0.000 1.033 141 E CA -0.342 55.980 56.400 -0.130 0.000 0.888 141 E CB 1.215 30.825 29.700 -0.151 0.000 1.151 141 E HN 0.007 8.367 8.360 -0.000 0.000 0.412 142 S N 0.907 116.463 115.700 -0.240 0.000 2.545 142 S HA 0.222 4.694 4.470 0.002 0.000 0.275 142 S C -0.110 174.149 174.600 -0.569 0.000 1.299 142 S CA -0.553 57.447 58.200 -0.333 0.000 1.048 142 S CB 0.326 63.327 63.200 -0.331 0.000 0.938 142 S HN 0.266 8.576 8.310 -0.000 0.000 0.496 143 L N 5.702 126.665 121.223 -0.434 0.000 2.265 143 L HA 0.412 4.753 4.340 0.002 0.000 0.289 143 L C -0.474 176.152 176.870 -0.406 0.000 1.033 143 L CA -0.036 54.566 54.840 -0.396 0.000 0.814 143 L CB 0.069 42.029 42.059 -0.166 0.000 1.203 143 L HN 0.744 8.974 8.230 -0.000 0.000 0.423 144 H N 5.218 124.102 119.070 -0.310 0.000 2.823 144 H HA 0.492 5.050 4.556 0.004 0.000 0.332 144 H C -1.401 173.797 175.328 -0.216 0.000 0.980 144 H CA -1.123 54.744 56.048 -0.302 0.000 1.286 144 H CB 0.926 30.406 29.762 -0.470 0.000 1.541 144 H HN 0.486 8.766 8.280 -0.000 0.000 0.521 145 L N 2.784 123.948 121.223 -0.099 0.000 2.313 145 L HA 0.258 4.599 4.340 0.002 0.000 0.283 145 L C 0.412 177.189 176.870 -0.155 0.000 1.013 145 L CA -0.746 53.974 54.840 -0.199 0.000 0.816 145 L CB 1.855 43.635 42.059 -0.465 0.000 1.236 145 L HN 0.738 8.968 8.230 -0.000 0.000 0.419 146 c N 1.220 119.757 118.600 -0.105 0.000 2.634 146 c HA 0.199 4.770 4.570 0.002 0.000 0.268 146 c C 0.726 174.766 174.090 -0.084 0.000 1.322 146 c CA 0.187 56.476 56.329 -0.067 0.000 1.737 146 c CB -0.771 41.717 42.510 -0.038 0.000 1.976 146 c HN 0.854 9.084 8.230 -0.000 0.000 0.547 147 E N -1.019 119.104 120.200 -0.127 0.000 2.478 147 E HA 0.426 4.777 4.350 0.002 0.000 0.293 147 E C -1.794 174.716 176.600 -0.149 0.000 1.011 147 E CA -0.031 56.301 56.400 -0.114 0.000 0.834 147 E CB 1.041 30.712 29.700 -0.049 0.000 1.226 147 E HN -0.117 8.243 8.360 -0.000 0.000 0.419 148 V N 3.954 123.769 119.914 -0.164 0.000 2.443 148 V HA 0.488 4.609 4.120 0.002 0.000 0.293 148 V C -0.634 175.460 176.094 0.001 0.000 1.021 148 V CA -0.666 61.558 62.300 -0.126 0.000 0.848 148 V CB 1.684 33.333 31.823 -0.290 0.000 0.998 148 V HN 0.615 8.806 8.190 -0.000 0.000 0.424 149 E N 3.355 123.560 120.200 0.009 0.000 2.158 149 E HA 0.573 4.924 4.350 0.002 0.000 0.271 149 E C -1.185 175.422 176.600 0.012 0.000 0.911 149 E CA -0.644 55.763 56.400 0.012 0.000 0.767 149 E CB 2.669 32.367 29.700 -0.004 0.000 1.120 149 E HN 0.436 8.796 8.360 -0.000 0.000 0.405 150 V N 4.268 124.182 119.914 -0.001 0.000 2.328 150 V HA 0.171 4.292 4.120 0.002 0.000 0.278 150 V C -0.379 175.673 176.094 -0.070 0.000 1.021 150 V CA -0.984 61.303 62.300 -0.022 0.000 0.838 150 V CB 0.735 32.544 31.823 -0.024 0.000 0.999 150 V HN 0.599 8.789 8.190 -0.000 0.000 0.447 151 N N 4.346 123.013 118.700 -0.055 0.000 2.422 151 N HA 0.429 5.170 4.740 0.002 0.000 0.264 151 N C -0.635 174.843 175.510 -0.055 0.000 1.063 151 N CA -0.121 52.894 53.050 -0.057 0.000 0.959 151 N CB 2.120 40.578 38.487 -0.049 0.000 1.087 151 N HN 0.373 8.753 8.380 -0.000 0.000 0.483 152 V N 1.941 121.817 119.914 -0.064 0.000 2.540 152 V HA 0.224 4.345 4.120 0.002 0.000 0.302 152 V C -0.106 175.989 176.094 0.002 0.000 1.035 152 V CA -0.967 61.312 62.300 -0.035 0.000 0.873 152 V CB 2.277 34.055 31.823 -0.074 0.000 0.992 152 V HN 0.481 8.671 8.190 -0.000 0.000 0.428 153 D N 4.100 124.507 120.400 0.013 0.000 2.304 153 D HA 0.465 5.106 4.640 0.002 0.000 0.247 153 D C -0.298 176.080 176.300 0.130 0.000 1.089 153 D CA -0.125 53.901 54.000 0.044 0.000 0.910 153 D CB 1.309 42.056 40.800 -0.090 0.000 1.199 153 D HN 0.386 8.756 8.370 -0.000 0.000 0.426 154 K N 1.722 122.253 120.400 0.219 0.000 2.502 154 K HA 0.406 4.727 4.320 0.002 0.000 0.257 154 K C -2.785 173.959 176.600 0.241 0.000 0.938 154 K CA -1.853 54.564 56.287 0.216 0.000 0.819 154 K CB 2.003 34.575 32.500 0.119 0.000 1.333 154 K HN 0.002 8.252 8.250 -0.000 0.000 0.434 155 P HA -0.010 4.410 4.420 -0.000 0.000 0.267 155 P C -0.530 176.733 177.300 -0.063 0.000 1.205 155 P CA 0.200 63.224 63.100 -0.126 0.000 0.765 155 P CB 0.462 32.086 31.700 -0.126 0.000 0.828 156 A N 3.943 126.707 122.820 -0.094 0.000 2.547 156 A HA 0.346 4.667 4.320 0.002 0.000 0.233 156 A C 0.573 178.138 177.584 -0.032 0.000 1.067 156 A CA 0.284 52.298 52.037 -0.038 0.000 0.763 156 A CB -0.310 18.666 19.000 -0.040 0.000 1.007 156 A HN 0.558 8.708 8.150 -0.000 0.000 0.506 157 A N 1.549 124.362 122.820 -0.012 0.000 2.415 157 A HA 0.677 4.998 4.320 0.002 0.000 0.309 157 A C 0.780 178.357 177.584 -0.012 0.000 1.356 157 A CA 0.753 52.785 52.037 -0.009 0.000 0.998 157 A CB -1.367 17.634 19.000 0.001 0.000 1.145 157 A HN 2.848 10.998 8.150 -0.000 0.000 0.545 158 A N 0.000 122.810 122.820 -0.017 0.000 2.254 158 A HA 0.000 4.321 4.320 0.002 0.000 0.244 158 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 158 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 158 A HN 0.000 8.150 8.150 -0.000 0.000 0.486