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 1pq5_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTSASAG DFPFIVSISR NGGPWCGGSL LNANTVLTAA HCVSGYAQSG DATA SEQUENCE FQIRAGSLSR TSGGITSSLS SVRVHPSYSG NNNDLAILKL STSIPSGGNI DATA SEQUENCE GYARLAASGS DPVAGSSATV AGWGATSEGG SSTPVNLLKV TVPIVSRATc DATA SEQUENCE RAQYGTSAIT NQMFcAGVSS GGKDScQGDS GGPIVDSSNT LIGAVSWGNG DATA SEQUENCE cARPNYSGVY ASVGALRSFI DTYA 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 16 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 16 I C 0.000 176.115 176.117 -0.003 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.046 0.000 1.214 17 V N 5.661 125.578 119.914 0.006 0.000 2.427 17 V HA 0.268 4.393 4.120 0.009 0.000 0.286 17 V C 0.673 176.774 176.094 0.011 0.000 1.034 17 V CA -1.600 60.706 62.300 0.010 0.000 0.893 17 V CB 0.612 32.444 31.823 0.015 0.000 0.982 17 V HN 0.627 8.822 8.190 0.010 0.000 0.452 18 G N 6.329 115.134 108.800 0.009 0.000 2.147 18 G HA2 -0.360 3.605 3.960 0.009 0.000 0.244 18 G HA3 -0.360 3.754 3.960 0.012 -0.147 0.244 18 G C -0.632 174.271 174.900 0.006 0.000 1.005 18 G CA 0.246 45.352 45.100 0.009 0.000 0.713 18 G HN 0.558 8.852 8.290 0.008 0.000 0.515 19 G N -0.845 107.955 108.800 -0.000 0.000 2.531 19 G HA2 0.559 4.584 3.960 -0.001 0.000 0.313 19 G HA3 0.559 4.535 3.960 -0.015 -0.025 0.313 19 G C -1.246 173.650 174.900 -0.006 0.000 1.238 19 G CA -0.940 44.157 45.100 -0.006 0.000 0.994 19 G HN -0.682 7.579 8.290 -0.001 0.028 0.493 20 T N -3.509 111.040 114.554 -0.008 0.000 2.901 20 T HA 0.334 4.680 4.350 -0.007 0.000 0.293 20 T C -0.703 173.988 174.700 -0.015 0.000 1.084 20 T CA -2.194 59.902 62.100 -0.007 0.000 1.008 20 T CB 2.557 71.424 68.868 -0.001 0.000 1.170 20 T HN 0.253 8.489 8.240 -0.007 0.000 0.509 21 S N 1.274 116.965 115.700 -0.013 0.000 2.533 21 S HA -0.034 4.558 4.470 -0.035 -0.142 0.282 21 S C 0.613 175.206 174.600 -0.013 0.000 1.304 21 S CA 0.204 58.392 58.200 -0.020 0.000 1.063 21 S CB 0.051 63.245 63.200 -0.009 0.000 0.881 21 S HN 0.140 8.445 8.310 -0.009 0.000 0.493 22 A N 5.694 128.506 122.820 -0.014 0.000 2.462 22 A HA -0.081 4.351 4.320 0.028 -0.095 0.243 22 A C -0.329 177.246 177.584 -0.015 0.000 1.076 22 A CA 0.107 52.154 52.037 0.017 0.000 0.773 22 A CB 0.610 19.662 19.000 0.086 0.000 1.010 22 A HN -0.094 8.032 8.150 -0.041 0.000 0.493 23 S N 3.426 119.098 115.700 -0.047 0.000 2.632 23 S HA 0.075 4.526 4.470 -0.031 0.000 0.271 23 S C -0.401 174.165 174.600 -0.057 0.000 1.260 23 S CA -0.167 58.002 58.200 -0.051 0.000 1.010 23 S CB 1.518 64.677 63.200 -0.068 0.000 0.965 23 S HN -0.001 8.590 8.310 -0.068 -0.322 0.534 24 A N 2.260 125.059 122.820 -0.036 0.000 2.546 24 A HA -0.171 4.140 4.320 -0.015 0.000 0.243 24 A C 0.917 178.462 177.584 -0.066 0.000 1.063 24 A CA 1.582 53.600 52.037 -0.031 0.000 0.757 24 A CB -0.437 18.554 19.000 -0.015 0.000 0.991 24 A HN 0.237 8.371 8.150 -0.027 0.000 0.503 25 G N 3.677 112.435 108.800 -0.071 0.000 2.179 25 G HA2 -0.392 3.517 3.960 -0.085 0.000 0.260 25 G HA3 -0.392 3.515 3.960 -0.088 0.000 0.260 25 G C 0.109 174.890 174.900 -0.198 0.000 0.977 25 G CA 0.494 45.532 45.100 -0.103 0.000 0.641 25 G HN 0.375 8.637 8.290 -0.048 0.000 0.533 26 D N 0.875 121.098 120.400 -0.296 0.000 2.144 26 D HA -0.170 4.153 4.640 -0.529 0.000 0.199 26 D C 0.100 175.796 176.300 -1.006 0.000 0.984 26 D CA 2.548 56.161 54.000 -0.645 0.000 0.834 26 D CB 0.456 40.775 40.800 -0.801 0.000 0.955 26 D HN -0.206 7.968 8.370 -0.220 0.063 0.465 27 F N -5.143 114.659 119.950 -0.247 0.000 2.809 27 F HA 0.456 4.646 4.527 -0.562 0.000 0.369 27 F C -2.068 173.396 175.800 -0.561 0.000 1.225 27 F CA -3.260 54.407 58.000 -0.556 0.000 1.201 27 F CB 0.006 38.613 39.000 -0.655 0.000 1.527 27 F HN -0.597 7.508 8.300 -0.288 0.022 0.565 28 P HA -0.058 4.495 4.420 -0.058 -0.168 0.222 28 P C 0.554 177.848 177.300 -0.011 0.000 1.147 28 P CA 1.819 64.878 63.100 -0.069 0.000 0.790 28 P CB 0.205 31.918 31.700 0.023 0.000 0.780 29 F N -7.567 112.474 119.950 0.151 0.000 2.765 29 F HA 0.424 5.203 4.527 0.162 -0.155 0.302 29 F C -0.413 175.499 175.800 0.186 0.000 1.111 29 F CA -2.523 55.579 58.000 0.170 0.000 1.359 29 F CB -0.454 38.651 39.000 0.176 0.000 1.097 29 F HN -0.433 7.484 8.300 -0.553 0.050 0.577 30 I N 2.381 122.832 120.570 -0.198 0.000 2.634 30 I HA 0.169 4.576 4.170 0.151 -0.146 0.284 30 I C -0.834 175.412 176.117 0.216 0.000 1.124 30 I CA 0.042 61.364 61.300 0.037 0.000 1.417 30 I CB 1.560 39.511 38.000 -0.080 0.000 1.396 30 I HN -0.488 7.332 8.210 -0.391 0.155 0.571 31 V N 4.218 124.291 119.914 0.265 0.000 2.769 31 V HA 0.955 5.349 4.120 0.194 -0.157 0.312 31 V C -1.246 174.975 176.094 0.212 0.000 1.061 31 V CA -3.566 58.861 62.300 0.211 0.000 0.931 31 V CB 3.091 35.001 31.823 0.144 0.000 1.010 31 V HN 0.326 8.677 8.190 0.267 0.000 0.433 32 S N 2.211 117.848 115.700 -0.105 0.000 2.562 32 S HA 0.254 4.610 4.470 -0.191 0.000 0.275 32 S C -0.381 174.154 174.600 -0.108 0.000 1.281 32 S CA -1.215 56.764 58.200 -0.368 0.000 1.045 32 S CB 1.389 63.940 63.200 -1.080 0.000 0.962 32 S HN -0.045 8.178 8.310 -0.144 0.000 0.503 33 I N 4.065 124.636 120.570 0.000 0.000 2.405 33 I HA 0.352 4.733 4.170 0.096 -0.153 0.280 33 I C -0.776 175.451 176.117 0.183 0.000 1.027 33 I CA -1.038 60.335 61.300 0.121 0.000 1.161 33 I CB 0.991 39.100 38.000 0.182 0.000 1.300 33 I HN 0.448 8.667 8.210 0.015 0.000 0.463 34 S N 7.332 123.092 115.700 0.100 0.000 2.601 34 S HA 0.528 5.199 4.470 0.101 -0.140 0.271 34 S C -1.128 173.515 174.600 0.071 0.000 1.305 34 S CA -0.467 57.778 58.200 0.075 0.000 1.022 34 S CB 2.075 65.261 63.200 -0.023 0.000 0.940 34 S HN 0.323 8.664 8.310 0.051 0.000 0.525 35 R N 3.089 123.545 120.500 -0.074 0.000 2.538 35 R HA 0.467 4.707 4.340 -0.544 -0.227 0.292 35 R C -0.350 175.713 176.300 -0.396 0.000 1.008 35 R CA -0.425 55.396 56.100 -0.465 0.000 0.896 35 R CB 3.100 32.803 30.300 -0.996 0.000 1.187 35 R HN 0.292 8.555 8.270 -0.012 0.000 0.440 36 N N 5.743 124.201 118.700 -0.404 0.000 2.725 36 N HA -0.364 4.219 4.740 -0.261 0.000 0.249 36 N C -0.253 175.153 175.510 -0.174 0.000 1.103 36 N CA 1.551 54.432 53.050 -0.282 0.000 0.707 36 N CB -1.552 36.753 38.487 -0.303 0.000 1.043 36 N HN 0.962 9.063 8.380 -0.465 0.000 0.553 37 G N -6.213 102.501 108.800 -0.142 0.000 2.184 37 G HA2 -0.372 3.540 3.960 -0.080 0.000 0.264 37 G HA3 -0.372 3.539 3.960 -0.081 0.000 0.264 37 G C -0.578 174.284 174.900 -0.064 0.000 0.975 37 G CA 0.466 45.514 45.100 -0.088 0.000 0.642 37 G HN 0.281 8.445 8.290 -0.161 0.029 0.536 38 G N -0.248 108.519 108.800 -0.056 0.000 2.644 38 G HA2 0.554 4.508 3.960 -0.009 0.000 0.307 38 G HA3 0.554 4.514 3.960 0.001 0.000 0.307 38 G C -2.979 171.949 174.900 0.046 0.000 1.250 38 G CA -2.460 42.635 45.100 -0.007 0.000 0.996 38 G HN -0.481 7.586 8.290 -0.085 0.172 0.489 39 P HA -0.178 4.288 4.420 0.078 0.000 0.269 39 P C -1.720 175.754 177.300 0.290 0.000 1.209 39 P CA 0.343 63.518 63.100 0.124 0.000 0.776 39 P CB 1.150 32.913 31.700 0.106 0.000 0.876 40 W N 2.030 123.344 121.300 0.025 0.000 5.456 40 W HA 0.164 4.851 4.660 0.045 0.000 0.165 40 W C -1.772 174.799 176.519 0.086 0.000 2.732 40 W CA 0.330 57.707 57.345 0.053 0.000 1.988 40 W CB 1.638 31.136 29.460 0.064 0.000 0.907 40 W HN 0.012 8.341 8.180 0.248 0.000 1.066 41 C N -4.790 114.581 119.300 0.118 0.000 3.340 41 C HA 0.768 5.345 4.460 -0.073 -0.161 0.333 41 C C -1.648 173.420 174.990 0.131 0.000 1.464 41 C CA -2.210 56.811 59.018 0.003 0.000 1.337 41 C CB 2.952 30.603 27.740 -0.147 0.000 1.740 41 C HN -0.059 8.335 8.230 0.274 0.000 0.450 42 G N -1.744 107.134 108.800 0.131 0.000 2.735 42 G HA2 0.848 5.080 3.960 0.260 0.000 0.301 42 G HA3 0.848 4.959 3.960 0.253 0.000 0.301 42 G C -2.490 172.493 174.900 0.139 0.000 1.279 42 G CA -1.804 43.423 45.100 0.211 0.000 1.019 42 G HN 0.454 8.788 8.290 0.073 0.000 0.497 43 G N -3.739 105.166 108.800 0.174 0.000 2.548 43 G HA2 0.546 4.849 3.960 0.124 0.000 0.301 43 G HA3 0.546 4.579 3.960 0.122 0.000 0.301 43 G C -2.861 172.171 174.900 0.220 0.000 1.349 43 G CA 0.221 45.410 45.100 0.149 0.000 0.792 43 G HN -0.192 8.234 8.290 0.227 0.000 0.481 44 S N -0.594 115.240 115.700 0.223 0.000 2.594 44 S HA 0.580 5.504 4.470 0.505 -0.151 0.296 44 S C -1.511 173.240 174.600 0.252 0.000 1.124 44 S CA -0.641 57.767 58.200 0.347 0.000 1.011 44 S CB 3.310 66.677 63.200 0.278 0.000 1.016 44 S HN 0.263 8.672 8.310 0.165 0.000 0.485 45 L N 6.537 127.962 121.223 0.337 0.000 2.369 45 L HA 0.163 4.748 4.340 0.182 -0.136 0.279 45 L C -0.809 176.193 176.870 0.219 0.000 1.108 45 L CA -0.295 54.706 54.840 0.267 0.000 0.852 45 L CB 0.327 42.600 42.059 0.357 0.000 1.169 45 L HN 0.658 9.054 8.230 0.457 0.108 0.452 46 L N 5.342 126.595 121.223 0.051 0.000 2.249 46 L HA -0.067 4.267 4.340 -0.010 0.000 0.207 46 L C -0.065 176.661 176.870 -0.241 0.000 1.090 46 L CA 1.110 55.922 54.840 -0.047 0.000 0.802 46 L CB 0.517 42.531 42.059 -0.075 0.000 0.947 46 L HN 0.425 8.673 8.230 0.030 0.000 0.453 47 N N -5.982 112.432 118.700 -0.477 0.000 3.339 47 N HA 0.048 3.547 4.740 -2.067 0.000 0.275 47 N C -0.900 174.148 175.510 -0.771 0.000 1.514 47 N CA -0.492 51.930 53.050 -1.046 0.000 0.879 47 N CB 1.030 39.203 38.487 -0.524 0.000 1.557 47 N HN -0.946 7.261 8.380 -0.289 0.000 0.524 48 A N -3.034 119.432 122.820 -0.589 0.000 2.024 48 A HA -0.101 4.459 4.320 0.097 -0.181 0.220 48 A C 0.464 178.027 177.584 -0.035 0.000 1.164 48 A CA 2.337 54.318 52.037 -0.093 0.000 0.643 48 A CB 0.014 19.032 19.000 0.031 0.000 0.806 48 A HN 0.456 8.236 8.150 -0.618 0.000 0.451 49 N N -7.371 111.278 118.700 -0.085 0.000 2.238 49 N HA 0.232 4.967 4.740 -0.008 0.000 0.235 49 N C -1.528 173.959 175.510 -0.039 0.000 1.209 49 N CA -0.656 52.372 53.050 -0.036 0.000 0.879 49 N CB 2.325 40.798 38.487 -0.024 0.000 1.136 49 N HN -0.338 8.172 8.380 -0.142 -0.215 0.517 50 T N 2.850 117.371 114.554 -0.055 0.000 2.971 50 T HA 0.688 5.235 4.350 -0.033 -0.217 0.304 50 T C -2.233 172.459 174.700 -0.014 0.000 1.038 50 T CA -0.122 61.951 62.100 -0.045 0.000 1.007 50 T CB 3.190 72.010 68.868 -0.080 0.000 1.055 50 T HN -0.601 7.612 8.240 -0.073 -0.016 0.451 51 V N 5.227 125.143 119.914 0.004 0.000 2.604 51 V HA 0.680 5.015 4.120 0.057 -0.181 0.305 51 V C -2.348 173.759 176.094 0.021 0.000 1.043 51 V CA -1.960 60.360 62.300 0.034 0.000 0.888 51 V CB 3.360 35.211 31.823 0.046 0.000 0.995 51 V HN 0.710 8.897 8.190 -0.006 0.000 0.429 52 L N 7.873 129.123 121.223 0.044 0.000 2.275 52 L HA 0.804 5.339 4.340 0.044 -0.169 0.288 52 L C -1.712 175.193 176.870 0.058 0.000 1.046 52 L CA -1.371 53.500 54.840 0.050 0.000 0.805 52 L CB 2.364 44.457 42.059 0.056 0.000 1.193 52 L HN 0.623 8.891 8.230 0.062 0.000 0.426 53 T N 5.299 119.874 114.554 0.035 0.000 2.696 53 T HA 0.511 5.054 4.350 0.029 -0.176 0.291 53 T C -1.993 172.691 174.700 -0.027 0.000 1.095 53 T CA -3.106 58.997 62.100 0.004 0.000 1.026 53 T CB 2.166 71.015 68.868 -0.031 0.000 1.390 53 T HN 0.281 8.543 8.240 0.036 0.000 0.513 54 A N -0.155 122.606 122.820 -0.098 0.000 2.388 54 A HA 0.327 4.803 4.320 -0.086 -0.209 0.257 54 A C 0.878 178.320 177.584 -0.238 0.000 1.095 54 A CA -0.651 51.291 52.037 -0.159 0.000 0.791 54 A CB 0.832 19.671 19.000 -0.269 0.000 1.029 54 A HN 0.408 8.492 8.150 -0.110 0.000 0.489 55 A N 4.838 127.474 122.820 -0.306 0.000 1.940 55 A HA -0.291 3.810 4.320 -0.365 0.000 0.219 55 A C 1.481 178.886 177.584 -0.299 0.000 1.176 55 A CA 3.165 54.900 52.037 -0.503 0.000 0.631 55 A CB -0.675 17.556 19.000 -1.281 0.000 0.814 55 A HN 0.602 8.573 8.150 -0.280 0.011 0.446 56 H N -4.775 114.229 119.070 -0.111 0.000 2.521 56 H HA -0.168 4.486 4.556 0.164 0.000 0.286 56 H C 1.178 176.649 175.328 0.238 0.000 1.034 56 H CA 2.498 58.618 56.048 0.121 0.000 1.278 56 H CB -1.358 28.505 29.762 0.169 0.000 1.386 56 H HN -0.037 8.491 8.280 -0.068 -0.288 0.567 57 C N -2.273 116.908 119.300 -0.200 0.000 2.432 57 C HA -0.157 4.460 4.460 0.261 0.000 0.280 57 C C 1.398 176.727 174.990 0.565 0.000 1.353 57 C CA 2.934 62.048 59.018 0.159 0.000 1.766 57 C CB -1.351 26.342 27.740 -0.079 0.000 1.924 57 C HN -0.302 7.629 8.230 -0.445 0.033 0.509 58 V N -6.477 113.583 119.914 0.242 0.000 3.480 58 V HA 0.184 4.494 4.120 0.317 0.000 0.263 58 V C -0.283 175.896 176.094 0.142 0.000 1.442 58 V CA 0.127 62.513 62.300 0.143 0.000 1.053 58 V CB 1.008 32.686 31.823 -0.241 0.000 0.846 58 V HN -0.496 7.705 8.190 0.101 0.049 0.440 59 S N 3.548 119.246 115.700 -0.002 0.000 2.515 59 S HA -0.207 4.246 4.470 -0.028 0.000 0.285 59 S C 1.226 175.711 174.600 -0.191 0.000 1.265 59 S CA 2.498 60.665 58.200 -0.055 0.000 1.079 59 S CB -0.159 63.073 63.200 0.053 0.000 0.877 59 S HN -0.076 8.245 8.310 0.018 0.000 0.493 60 G N 6.360 115.114 108.800 -0.078 0.000 2.189 60 G HA2 -0.359 3.590 3.960 -0.019 0.000 0.267 60 G HA3 -0.359 3.526 3.960 -0.125 0.000 0.267 60 G C -1.057 173.833 174.900 -0.017 0.000 0.975 60 G CA 0.332 45.386 45.100 -0.077 0.000 0.644 60 G HN 0.490 8.768 8.290 -0.020 0.000 0.537 61 Y N 0.315 120.706 120.300 0.152 0.000 2.298 61 Y HA -0.093 4.500 4.550 0.072 0.000 0.329 61 Y C -0.499 175.473 175.900 0.121 0.000 1.293 61 Y CA -1.323 56.858 58.100 0.135 0.000 1.388 61 Y CB 0.677 39.276 38.460 0.232 0.000 1.309 61 Y HN -0.732 7.517 8.280 0.083 0.081 0.544 62 A N 0.037 122.973 122.820 0.193 0.000 2.484 62 A HA 0.046 4.425 4.320 0.097 0.000 0.268 62 A C 1.013 178.667 177.584 0.116 0.000 1.114 62 A CA 0.345 52.432 52.037 0.082 0.000 0.780 62 A CB -0.077 18.907 19.000 -0.027 0.000 1.061 62 A HN 0.012 8.256 8.150 0.155 0.000 0.505 63 Q N 5.511 125.429 119.800 0.197 0.000 2.291 63 Q HA -0.347 4.370 4.340 0.627 0.000 0.205 63 Q C 1.131 177.264 176.000 0.220 0.000 0.970 63 Q CA 2.517 58.519 55.803 0.332 0.000 0.876 63 Q CB -0.394 28.464 28.738 0.200 0.000 0.935 63 Q HN 0.707 9.067 8.270 0.150 0.000 0.455 64 S N -2.236 113.495 115.700 0.052 0.000 2.507 64 S HA -0.162 4.326 4.470 0.031 0.000 0.235 64 S C 1.052 175.592 174.600 -0.100 0.000 0.988 64 S CA 1.528 59.727 58.200 -0.002 0.000 0.944 64 S CB -0.607 62.579 63.200 -0.023 0.000 0.762 64 S HN -0.110 8.194 8.310 0.040 0.029 0.526 65 G N -1.015 107.629 108.800 -0.259 0.000 2.744 65 G HA2 0.001 3.759 3.960 -0.337 0.000 0.211 65 G HA3 0.001 3.569 3.960 -0.654 0.000 0.211 65 G C -0.956 173.608 174.900 -0.560 0.000 1.143 65 G CA 0.273 45.086 45.100 -0.479 0.000 0.788 65 G HN -0.571 7.460 8.290 -0.245 0.113 0.534 66 F N -0.338 119.554 119.950 -0.097 0.000 2.399 66 F HA 0.713 5.409 4.527 -0.101 -0.230 0.334 66 F C -1.444 174.329 175.800 -0.046 0.000 1.097 66 F CA -1.105 56.850 58.000 -0.074 0.000 1.076 66 F CB 2.357 41.338 39.000 -0.031 0.000 1.162 66 F HN -0.726 7.462 8.300 -0.077 0.066 0.495 67 Q N 1.795 121.676 119.800 0.136 0.000 2.304 67 Q HA 0.484 4.996 4.340 0.074 -0.128 0.270 67 Q C -1.754 174.284 176.000 0.064 0.000 1.035 67 Q CA -1.288 54.556 55.803 0.069 0.000 0.781 67 Q CB 4.460 33.204 28.738 0.009 0.000 1.261 67 Q HN 0.283 8.640 8.270 0.144 0.000 0.444 68 I N 5.967 126.570 120.570 0.054 0.000 2.440 68 I HA 0.679 5.077 4.170 0.033 -0.209 0.294 68 I C -1.274 174.848 176.117 0.008 0.000 0.995 68 I CA -1.579 59.742 61.300 0.036 0.000 1.306 68 I CB 1.676 39.707 38.000 0.051 0.000 1.407 68 I HN 0.654 8.898 8.210 0.057 0.000 0.501 69 R N 5.941 126.430 120.500 -0.019 0.000 2.575 69 R HA 0.643 5.163 4.340 0.001 -0.179 0.293 69 R C -2.372 173.939 176.300 0.017 0.000 0.983 69 R CA -1.731 54.356 56.100 -0.021 0.000 0.887 69 R CB 3.996 34.248 30.300 -0.080 0.000 1.184 69 R HN 0.192 8.441 8.270 -0.034 0.000 0.445 70 A N 3.761 126.612 122.820 0.053 0.000 2.354 70 A HA 0.731 5.119 4.320 0.114 0.000 0.321 70 A C -1.054 176.577 177.584 0.078 0.000 1.125 70 A CA -2.372 49.719 52.037 0.091 0.000 0.799 70 A CB 3.296 22.361 19.000 0.109 0.000 1.293 70 A HN 0.451 8.628 8.150 0.046 0.000 0.452 71 G N -0.901 107.953 108.800 0.090 0.000 2.136 71 G HA2 -0.444 3.738 3.960 0.057 0.000 0.242 71 G HA3 -0.444 3.547 3.960 0.052 0.000 0.242 71 G C -1.461 173.485 174.900 0.076 0.000 0.989 71 G CA 0.346 45.486 45.100 0.067 0.000 0.682 71 G HN 0.622 8.975 8.290 0.106 0.000 0.522 72 S N -1.895 113.876 115.700 0.118 0.000 2.569 72 S HA 0.233 4.767 4.470 0.106 0.000 0.280 72 S C -0.581 174.171 174.600 0.253 0.000 1.111 72 S CA -2.262 56.020 58.200 0.136 0.000 0.887 72 S CB 1.400 64.657 63.200 0.094 0.000 1.095 72 S HN -0.561 7.797 8.310 0.142 0.037 0.476 73 L N 2.536 123.894 121.223 0.226 0.000 2.375 73 L HA 0.123 4.661 4.340 0.331 0.000 0.215 73 L C 0.018 177.171 176.870 0.471 0.000 1.108 73 L CA 0.499 55.517 54.840 0.298 0.000 0.830 73 L CB 0.359 42.508 42.059 0.151 0.000 0.959 73 L HN 0.389 8.716 8.230 0.161 0.000 0.457 74 S N -1.029 114.863 115.700 0.320 0.000 2.610 74 S HA 0.267 5.246 4.470 0.398 -0.270 0.273 74 S C 1.980 176.609 174.600 0.048 0.000 1.274 74 S CA -0.861 57.504 58.200 0.274 0.000 1.023 74 S CB 0.681 63.957 63.200 0.127 0.000 0.962 74 S HN -0.551 7.893 8.310 0.222 0.000 0.523 75 R N 5.834 126.118 120.500 -0.360 0.000 2.193 75 R HA 0.070 3.956 4.340 -0.756 0.000 0.213 75 R C 1.340 177.487 176.300 -0.255 0.000 1.055 75 R CA 1.214 56.975 56.100 -0.564 0.000 0.995 75 R CB 0.360 30.276 30.300 -0.641 0.000 0.893 75 R HN 0.552 nan 8.270 nan 0.000 0.459 76 T N -4.992 109.483 114.554 -0.132 0.000 3.040 76 T HA 0.130 4.420 4.350 -0.100 0.000 0.250 76 T C -0.972 173.701 174.700 -0.045 0.000 1.058 76 T CA -0.015 62.036 62.100 -0.081 0.000 0.988 76 T CB 1.059 69.901 68.868 -0.044 0.000 0.993 76 T HN 0.335 8.383 8.240 -0.098 0.133 0.519 77 S N -0.642 115.043 115.700 -0.026 0.000 2.615 77 S HA 0.145 4.604 4.470 -0.018 0.000 0.269 77 S C -1.282 173.322 174.600 0.007 0.000 1.161 77 S CA -0.448 57.746 58.200 -0.010 0.000 0.817 77 S CB 2.252 65.452 63.200 -0.000 0.000 1.131 77 S HN -0.717 7.582 8.310 -0.019 0.000 0.467 78 G N -0.392 108.415 108.800 0.011 0.000 2.757 78 G HA2 -0.359 3.611 3.960 0.018 0.000 0.638 78 G HA3 -0.359 3.618 3.960 0.029 0.000 0.638 78 G C -0.867 174.045 174.900 0.020 0.000 1.344 78 G CA -0.276 44.836 45.100 0.020 0.000 0.855 78 G HN 0.194 8.487 8.290 0.006 0.000 0.537 79 G N -0.277 108.539 108.800 0.026 0.000 2.645 79 G HA2 -0.339 3.640 3.960 0.033 0.000 0.239 79 G HA3 -0.339 3.780 3.960 0.034 -0.139 0.239 79 G C -1.083 173.831 174.900 0.024 0.000 1.331 79 G CA -0.115 45.003 45.100 0.029 0.000 0.890 79 G HN -0.047 8.259 8.290 0.027 0.000 0.572 80 I N 2.568 123.156 120.570 0.030 0.000 2.498 80 I HA 0.347 4.531 4.170 0.024 0.000 0.290 80 I C -0.629 175.505 176.117 0.028 0.000 1.032 80 I CA -1.981 59.337 61.300 0.030 0.000 1.073 80 I CB 2.048 40.072 38.000 0.041 0.000 1.251 80 I HN 0.146 8.377 8.210 0.036 0.000 0.426 81 T N 3.237 117.803 114.554 0.021 0.000 2.944 81 T HA 0.832 5.379 4.350 0.017 -0.187 0.284 81 T C -0.514 174.201 174.700 0.026 0.000 1.010 81 T CA -1.940 60.170 62.100 0.017 0.000 1.025 81 T CB 1.921 70.792 68.868 0.004 0.000 1.079 81 T HN 0.156 8.407 8.240 0.018 0.000 0.516 82 S N 0.957 116.674 115.700 0.029 0.000 2.537 82 S HA 0.215 4.702 4.470 0.028 0.000 0.270 82 S C -1.552 173.070 174.600 0.037 0.000 1.142 82 S CA -0.801 57.419 58.200 0.032 0.000 0.870 82 S CB 2.318 65.541 63.200 0.039 0.000 1.112 82 S HN 0.247 8.573 8.310 0.027 0.000 0.466 83 S N 4.488 120.209 115.700 0.035 0.000 2.661 83 S HA 0.264 4.769 4.470 0.057 0.000 0.265 83 S C -0.391 174.239 174.600 0.051 0.000 1.225 83 S CA -0.034 58.194 58.200 0.046 0.000 0.986 83 S CB 1.416 64.635 63.200 0.033 0.000 1.008 83 S HN 0.435 8.762 8.310 0.028 0.000 0.565 84 L N -0.979 120.284 121.223 0.067 0.000 2.325 84 L HA 0.242 4.724 4.340 0.041 -0.118 0.279 84 L C 0.345 177.240 176.870 0.042 0.000 1.054 84 L CA -0.552 54.322 54.840 0.055 0.000 0.804 84 L CB 1.024 43.127 42.059 0.074 0.000 1.200 84 L HN 0.483 8.762 8.230 0.081 0.000 0.436 85 S N 3.615 119.331 115.700 0.026 0.000 2.441 85 S HA 0.078 4.562 4.470 0.023 0.000 0.224 85 S C -0.276 174.334 174.600 0.017 0.000 1.043 85 S CA 0.614 58.826 58.200 0.020 0.000 0.948 85 S CB 0.814 64.022 63.200 0.013 0.000 0.810 85 S HN 0.698 8.915 8.310 0.022 0.105 0.504 86 S N -1.800 113.906 115.700 0.011 0.000 2.587 86 S HA 0.150 4.911 4.470 0.011 -0.284 0.269 86 S C -2.131 172.463 174.600 -0.011 0.000 1.154 86 S CA -0.382 57.820 58.200 0.003 0.000 0.824 86 S CB 2.331 65.528 63.200 -0.006 0.000 1.118 86 S HN -0.681 7.634 8.310 0.008 0.000 0.462 87 V N 0.301 120.206 119.914 -0.016 0.000 2.638 87 V HA 0.437 4.663 4.120 -0.042 -0.131 0.306 87 V C -0.766 175.305 176.094 -0.038 0.000 1.052 87 V CA -0.936 61.345 62.300 -0.032 0.000 0.885 87 V CB 2.508 34.315 31.823 -0.027 0.000 0.999 87 V HN 0.258 8.443 8.190 -0.009 0.000 0.424 88 R N 8.209 128.687 120.500 -0.037 0.000 2.483 88 R HA 0.396 4.701 4.340 -0.058 0.000 0.303 88 R C -1.845 174.487 176.300 0.053 0.000 0.987 88 R CA -1.184 54.892 56.100 -0.041 0.000 0.881 88 R CB 2.808 33.019 30.300 -0.148 0.000 1.177 88 R HN 0.482 8.736 8.270 -0.027 0.000 0.451 89 V N 3.151 123.050 119.914 -0.025 0.000 2.904 89 V HA 0.184 4.354 4.120 -0.093 -0.106 0.305 89 V C -0.664 175.265 176.094 -0.274 0.000 1.067 89 V CA -1.946 60.287 62.300 -0.113 0.000 1.044 89 V CB 1.288 33.012 31.823 -0.165 0.000 1.050 89 V HN 0.209 8.374 8.190 -0.042 0.000 0.475 90 H N 3.999 122.650 119.070 -0.698 0.000 3.001 90 H HA 0.005 3.273 4.556 -2.147 0.000 0.334 90 H C -0.123 174.952 175.328 -0.421 0.000 1.034 90 H CA 0.970 56.352 56.048 -1.109 0.000 1.420 90 H CB 1.628 30.904 29.762 -0.810 0.000 1.405 90 H HN -0.143 7.890 8.280 -0.413 0.000 0.593 91 P HA 0.010 4.384 4.420 -0.076 0.000 0.230 91 P C -0.520 176.825 177.300 0.075 0.000 1.158 91 P CA 1.467 64.499 63.100 -0.113 0.000 0.769 91 P CB 0.302 31.935 31.700 -0.111 0.000 0.807 92 S N -2.773 113.124 115.700 0.328 0.000 2.602 92 S HA 0.082 4.621 4.470 0.115 0.000 0.240 92 S C -0.864 173.821 174.600 0.141 0.000 0.992 92 S CA -0.498 57.826 58.200 0.206 0.000 0.971 92 S CB 0.658 63.967 63.200 0.181 0.000 0.855 92 S HN -0.450 8.271 8.310 0.766 0.049 0.481 93 Y N 4.459 124.763 120.300 0.008 0.000 2.721 93 Y HA -0.085 4.614 4.550 -0.100 -0.210 0.329 93 Y C -0.363 175.500 175.900 -0.062 0.000 1.211 93 Y CA 1.070 59.133 58.100 -0.062 0.000 1.512 93 Y CB 0.278 38.704 38.460 -0.057 0.000 1.249 93 Y HN -0.617 7.672 8.280 0.287 0.163 0.549 94 S N 7.607 123.050 115.700 -0.430 0.000 2.605 94 S HA 0.121 4.265 4.470 -0.543 0.000 0.279 94 S C -0.767 173.557 174.600 -0.460 0.000 1.166 94 S CA -0.040 57.889 58.200 -0.451 0.000 0.975 94 S CB 0.888 63.956 63.200 -0.220 0.000 1.111 94 S HN 0.133 8.257 8.310 -0.310 0.000 0.465 95 G N 7.479 115.977 108.800 -0.504 0.000 2.611 95 G HA2 -0.400 3.339 3.960 -0.369 0.000 0.301 95 G HA3 -0.400 3.354 3.960 -0.344 0.000 0.301 95 G C -0.846 173.817 174.900 -0.395 0.000 1.233 95 G CA 0.815 45.674 45.100 -0.402 0.000 0.993 95 G HN 0.117 8.093 8.290 -0.524 0.000 0.553 96 N N 3.523 121.985 118.700 -0.396 0.000 2.412 96 N HA -0.140 4.457 4.740 -0.238 0.000 0.184 96 N C -1.216 174.230 175.510 -0.106 0.000 1.101 96 N CA 0.216 53.046 53.050 -0.367 0.000 0.881 96 N CB 0.286 38.163 38.487 -1.016 0.000 0.969 96 N HN 0.098 8.213 8.380 -0.442 0.000 0.459 97 N N -0.218 118.414 118.700 -0.112 0.000 2.514 97 N HA -0.048 4.694 4.740 0.003 0.000 0.277 97 N C -0.934 174.603 175.510 0.044 0.000 1.126 97 N CA 0.591 53.622 53.050 -0.031 0.000 0.978 97 N CB 1.027 39.469 38.487 -0.076 0.000 1.106 97 N HN -0.544 7.656 8.380 -0.193 0.064 0.461 98 N N -0.507 118.184 118.700 -0.015 0.000 2.756 98 N HA -0.383 4.222 4.740 -0.226 0.000 0.248 98 N C -1.458 174.039 175.510 -0.022 0.000 1.062 98 N CA 1.376 54.327 53.050 -0.165 0.000 0.696 98 N CB -1.122 37.100 38.487 -0.442 0.000 0.946 98 N HN 0.804 9.177 8.380 -0.012 0.000 0.548 99 D N -0.236 120.197 120.400 0.055 0.000 2.845 99 D HA 0.059 4.646 4.640 -0.088 0.000 0.235 99 D C -1.797 174.464 176.300 -0.065 0.000 1.158 99 D CA -0.595 53.422 54.000 0.028 0.000 0.990 99 D CB -0.831 40.089 40.800 0.200 0.000 1.094 99 D HN 0.120 8.527 8.370 0.062 0.000 0.486 100 L N 0.013 121.161 121.223 -0.125 0.000 2.371 100 L HA 0.796 5.316 4.340 -0.001 -0.180 0.262 100 L C -2.441 174.419 176.870 -0.017 0.000 1.006 100 L CA -1.376 53.463 54.840 -0.001 0.000 0.818 100 L CB 4.958 47.131 42.059 0.191 0.000 1.354 100 L HN -0.432 7.618 8.230 -0.184 0.069 0.415 101 A N -0.418 122.455 122.820 0.088 0.000 2.515 101 A HA 0.839 5.443 4.320 0.247 -0.136 0.298 101 A C -2.260 175.420 177.584 0.161 0.000 1.059 101 A CA -1.550 50.567 52.037 0.133 0.000 0.698 101 A CB 4.173 23.145 19.000 -0.048 0.000 1.289 101 A HN 0.739 8.934 8.150 0.076 0.000 0.404 102 I N 1.163 121.821 120.570 0.147 0.000 2.336 102 I HA 0.545 4.858 4.170 -0.007 -0.147 0.292 102 I C -1.267 174.835 176.117 -0.025 0.000 0.991 102 I CA -2.031 59.266 61.300 -0.005 0.000 1.227 102 I CB 0.936 38.847 38.000 -0.147 0.000 1.366 102 I HN 0.295 8.649 8.210 0.239 0.000 0.466 103 L N 7.186 128.390 121.223 -0.031 0.000 2.317 103 L HA 0.561 5.035 4.340 -0.041 -0.159 0.281 103 L C -0.563 176.292 176.870 -0.026 0.000 1.024 103 L CA -1.578 53.240 54.840 -0.037 0.000 0.810 103 L CB 1.844 43.875 42.059 -0.046 0.000 1.240 103 L HN 0.824 9.039 8.230 -0.025 0.000 0.427 104 K N 2.113 122.501 120.400 -0.020 0.000 2.159 104 K HA 0.686 5.192 4.320 -0.017 -0.195 0.266 104 K C -0.590 176.011 176.600 0.001 0.000 0.975 104 K CA -2.605 53.675 56.287 -0.012 0.000 0.865 104 K CB 2.033 34.526 32.500 -0.011 0.000 1.087 104 K HN 0.136 8.374 8.250 -0.020 0.000 0.446 105 L N 3.386 124.612 121.223 0.005 0.000 2.307 105 L HA 0.255 4.738 4.340 0.022 -0.130 0.282 105 L C 0.940 177.820 176.870 0.017 0.000 1.051 105 L CA -0.709 54.142 54.840 0.017 0.000 0.804 105 L CB 0.777 42.850 42.059 0.025 0.000 1.197 105 L HN 0.276 8.506 8.230 -0.001 0.000 0.431 106 S N 2.870 118.583 115.700 0.022 0.000 2.428 106 S HA -0.135 4.345 4.470 0.017 0.000 0.230 106 S C 0.334 174.946 174.600 0.020 0.000 1.014 106 S CA 2.633 60.845 58.200 0.020 0.000 0.957 106 S CB 0.575 63.788 63.200 0.021 0.000 0.784 106 S HN 0.492 8.818 8.310 0.026 0.000 0.499 107 T N 3.640 118.208 114.554 0.025 0.000 2.809 107 T HA 0.099 4.464 4.350 0.025 0.000 0.284 107 T C -1.765 172.956 174.700 0.035 0.000 0.992 107 T CA -0.418 61.699 62.100 0.028 0.000 0.957 107 T CB 1.539 70.424 68.868 0.028 0.000 0.942 107 T HN -0.514 7.709 8.240 0.027 0.034 0.439 108 S N 5.323 121.045 115.700 0.036 0.000 2.564 108 S HA -0.071 4.602 4.470 0.043 -0.177 0.278 108 S C -0.315 174.328 174.600 0.071 0.000 1.333 108 S CA 0.928 59.156 58.200 0.047 0.000 1.048 108 S CB 0.830 64.055 63.200 0.040 0.000 0.900 108 S HN 0.191 8.519 8.310 0.031 0.000 0.505 109 I N 4.610 125.245 120.570 0.107 0.000 2.382 109 I HA 0.514 4.745 4.170 0.101 0.000 0.285 109 I C -2.136 174.102 176.117 0.201 0.000 1.007 109 I CA -3.147 58.234 61.300 0.135 0.000 1.142 109 I CB 1.606 39.693 38.000 0.146 0.000 1.289 109 I HN 0.411 8.574 8.210 0.110 0.113 0.453 110 P HA 0.352 4.896 4.420 0.207 0.000 0.278 110 P C -0.946 176.366 177.300 0.020 0.000 1.238 110 P CA -1.067 62.110 63.100 0.128 0.000 0.794 110 P CB 0.611 32.352 31.700 0.068 0.000 0.955 111 S N 1.862 117.492 115.700 -0.117 0.000 2.585 111 S HA -0.211 4.127 4.470 -0.367 -0.089 0.273 111 S C -0.094 174.422 174.600 -0.139 0.000 1.339 111 S CA 0.821 58.819 58.200 -0.337 0.000 1.028 111 S CB 0.784 63.597 63.200 -0.644 0.000 0.906 111 S HN -0.205 8.096 8.310 -0.016 0.000 0.528 112 G N 3.709 112.433 108.800 -0.126 0.000 2.316 112 G HA2 -0.177 3.744 3.960 -0.064 0.000 0.468 112 G HA3 -0.177 3.754 3.960 -0.048 0.000 0.468 112 G C -1.369 173.502 174.900 -0.048 0.000 1.523 112 G CA -0.661 44.399 45.100 -0.066 0.000 0.972 112 G HN 0.299 8.493 8.290 -0.159 0.000 0.667 113 G N 1.602 110.382 108.800 -0.034 0.000 2.583 113 G HA2 -0.386 3.562 3.960 -0.020 0.000 0.292 113 G HA3 -0.386 3.563 3.960 -0.017 0.000 0.292 113 G C -0.468 174.415 174.900 -0.028 0.000 1.203 113 G CA 0.349 45.434 45.100 -0.024 0.000 0.987 113 G HN 0.206 8.477 8.290 -0.032 0.000 0.554 114 N N 2.954 121.644 118.700 -0.018 0.000 2.585 114 N HA -0.099 nan 4.740 nan 0.000 0.188 114 N C -1.097 174.407 175.510 -0.010 0.000 1.102 114 N CA 1.139 54.184 53.050 -0.007 0.000 0.920 114 N CB 0.086 38.578 38.487 0.007 0.000 0.963 114 N HN 0.205 8.579 8.380 -0.011 0.000 0.447 115 I N -3.090 117.464 120.570 -0.027 0.000 2.545 115 I HA 0.410 4.775 4.170 -0.001 -0.195 0.292 115 I C -1.380 174.672 176.117 -0.109 0.000 1.040 115 I CA -1.151 60.128 61.300 -0.035 0.000 1.068 115 I CB 3.633 41.618 38.000 -0.023 0.000 1.251 115 I HN -0.596 7.531 8.210 -0.031 0.065 0.424 116 G N 3.847 112.591 108.800 -0.094 0.000 2.682 116 G HA2 0.443 4.129 3.960 -0.457 0.000 0.290 116 G HA3 0.443 4.348 3.960 -0.092 0.000 0.290 116 G C -2.665 172.213 174.900 -0.037 0.000 1.425 116 G CA -0.693 44.282 45.100 -0.208 0.000 0.807 116 G HN -0.255 7.924 8.290 -0.000 0.110 0.482 117 Y N -1.681 118.715 120.300 0.160 0.000 2.387 117 Y HA 0.480 5.286 4.550 0.179 -0.149 0.330 117 Y C 0.109 176.063 175.900 0.091 0.000 1.133 117 Y CA -2.531 55.652 58.100 0.138 0.000 1.152 117 Y CB 1.504 40.002 38.460 0.064 0.000 1.215 117 Y HN 0.109 8.316 8.280 -0.122 0.000 0.466 118 A N 2.621 125.502 122.820 0.101 0.000 2.445 118 A HA 0.024 4.021 4.320 -0.539 0.000 0.242 118 A C -1.070 176.415 177.584 -0.165 0.000 1.075 118 A CA -0.117 51.694 52.037 -0.376 0.000 0.777 118 A CB 0.938 19.480 19.000 -0.763 0.000 1.013 118 A HN 0.171 8.417 8.150 0.161 0.000 0.493 119 R N 2.367 122.765 120.500 -0.170 0.000 2.368 119 R HA 0.201 4.501 4.340 -0.066 0.000 0.302 119 R C -1.536 174.690 176.300 -0.122 0.000 1.002 119 R CA -0.908 55.139 56.100 -0.090 0.000 0.929 119 R CB 1.422 31.702 30.300 -0.033 0.000 1.073 119 R HN 0.359 8.509 8.270 -0.201 0.000 0.464 120 L N 4.081 125.257 121.223 -0.079 0.000 2.334 120 L HA 0.390 4.679 4.340 -0.085 0.000 0.275 120 L C 0.089 176.935 176.870 -0.039 0.000 1.036 120 L CA -1.574 53.227 54.840 -0.065 0.000 0.807 120 L CB 2.301 44.334 42.059 -0.044 0.000 1.231 120 L HN 0.335 8.530 8.230 -0.059 0.000 0.438 121 A N 0.220 123.022 122.820 -0.031 0.000 2.531 121 A HA -0.061 4.238 4.320 -0.035 0.000 0.236 121 A C -0.624 176.950 177.584 -0.016 0.000 1.062 121 A CA 0.209 52.229 52.037 -0.029 0.000 0.760 121 A CB 0.831 19.811 19.000 -0.034 0.000 0.995 121 A HN 0.038 8.170 8.150 -0.029 0.000 0.501 122 A N 3.676 126.484 122.820 -0.019 0.000 2.483 122 A HA -0.076 4.239 4.320 -0.009 0.000 0.238 122 A C 0.168 177.752 177.584 -0.001 0.000 1.070 122 A CA -0.084 51.947 52.037 -0.011 0.000 0.770 122 A CB 0.618 19.610 19.000 -0.014 0.000 1.008 122 A HN 0.258 8.392 8.150 -0.026 0.000 0.497 123 S N 1.372 117.076 115.700 0.007 0.000 2.546 123 S HA -0.307 4.314 4.470 0.029 -0.133 0.290 123 S C 1.717 176.326 174.600 0.016 0.000 1.290 123 S CA 0.370 58.582 58.200 0.019 0.000 1.069 123 S CB -0.650 62.562 63.200 0.020 0.000 0.846 123 S HN 0.278 8.591 8.310 0.004 0.000 0.495 124 G N 4.588 113.403 108.800 0.024 0.000 2.179 124 G HA2 -0.374 3.602 3.960 0.027 0.000 0.260 124 G HA3 -0.374 3.596 3.960 0.016 0.000 0.260 124 G C -0.148 174.756 174.900 0.007 0.000 0.977 124 G CA -0.006 45.105 45.100 0.019 0.000 0.641 124 G HN 0.425 8.736 8.290 0.034 0.000 0.533 125 S N 0.891 116.588 115.700 -0.005 0.000 2.603 125 S HA 0.018 4.473 4.470 -0.025 0.000 0.268 125 S C -1.280 173.296 174.600 -0.038 0.000 1.317 125 S CA 0.321 58.504 58.200 -0.027 0.000 1.012 125 S CB 1.652 64.827 63.200 -0.042 0.000 0.926 125 S HN -0.428 7.806 8.310 -0.002 0.075 0.539 126 D N 0.473 120.834 120.400 -0.066 0.000 2.890 126 D HA 0.314 4.897 4.640 -0.095 0.000 0.233 126 D C -2.038 174.169 176.300 -0.155 0.000 1.306 126 D CA -2.666 51.283 54.000 -0.086 0.000 0.929 126 D CB 2.154 42.939 40.800 -0.025 0.000 1.512 126 D HN 0.047 8.377 8.370 -0.066 0.000 0.568 127 P HA -0.005 4.256 4.420 -0.265 0.000 0.265 127 P C -0.996 176.204 177.300 -0.166 0.000 1.193 127 P CA -0.321 62.585 63.100 -0.324 0.000 0.765 127 P CB 0.589 31.887 31.700 -0.670 0.000 0.823 128 V N 3.214 123.062 119.914 -0.111 0.000 2.498 128 V HA 0.001 4.094 4.120 -0.045 0.000 0.279 128 V C 0.256 176.327 176.094 -0.039 0.000 1.048 128 V CA -1.016 61.249 62.300 -0.058 0.000 0.967 128 V CB 0.512 32.307 31.823 -0.045 0.000 0.988 128 V HN 0.204 8.323 8.190 -0.119 0.000 0.473 129 A N 6.931 129.743 122.820 -0.012 0.000 2.587 129 A HA -0.352 4.107 4.320 0.014 -0.131 0.235 129 A C 0.807 178.389 177.584 -0.003 0.000 1.044 129 A CA 1.480 53.519 52.037 0.004 0.000 0.754 129 A CB -0.283 18.726 19.000 0.014 0.000 0.968 129 A HN 0.347 8.492 8.150 -0.008 0.000 0.509 130 G N 3.674 112.476 108.800 0.002 0.000 2.241 130 G HA2 -0.363 3.599 3.960 0.003 0.000 0.244 130 G HA3 -0.363 3.596 3.960 -0.003 0.000 0.244 130 G C 0.100 174.996 174.900 -0.008 0.000 0.998 130 G CA -0.338 44.761 45.100 -0.001 0.000 0.621 130 G HN 0.461 8.651 8.290 0.010 0.106 0.519 131 S N 1.697 117.385 115.700 -0.019 0.000 2.584 131 S HA 0.008 4.465 4.470 -0.022 0.000 0.270 131 S C -0.538 174.049 174.600 -0.022 0.000 1.346 131 S CA 0.606 58.790 58.200 -0.027 0.000 1.018 131 S CB 1.727 64.899 63.200 -0.046 0.000 0.899 131 S HN -0.406 7.805 8.310 -0.022 0.086 0.542 132 S N 0.561 116.248 115.700 -0.020 0.000 2.586 132 S HA 0.073 4.539 4.470 -0.006 0.000 0.274 132 S C -1.393 173.197 174.600 -0.017 0.000 1.281 132 S CA 0.713 58.907 58.200 -0.011 0.000 1.035 132 S CB 0.860 64.058 63.200 -0.004 0.000 0.962 132 S HN 0.194 8.491 8.310 -0.021 0.000 0.512 133 A N 2.852 125.666 122.820 -0.010 0.000 2.498 133 A HA 0.885 5.338 4.320 -0.008 -0.138 0.298 133 A C -2.053 175.534 177.584 0.005 0.000 1.075 133 A CA -1.454 50.575 52.037 -0.014 0.000 0.714 133 A CB 4.063 23.040 19.000 -0.039 0.000 1.299 133 A HN 0.663 8.809 8.150 -0.007 0.000 0.407 134 T N 2.780 117.353 114.554 0.032 0.000 2.848 134 T HA 0.731 5.296 4.350 0.041 -0.190 0.285 134 T C -1.682 173.030 174.700 0.020 0.000 0.995 134 T CA -0.477 61.661 62.100 0.064 0.000 0.970 134 T CB 2.648 71.611 68.868 0.158 0.000 0.976 134 T HN 0.353 8.618 8.240 0.041 0.000 0.441 135 V N 6.416 126.310 119.914 -0.032 0.000 2.769 135 V HA 0.946 5.172 4.120 -0.124 -0.181 0.312 135 V C -3.081 172.907 176.094 -0.178 0.000 1.061 135 V CA -3.576 58.667 62.300 -0.094 0.000 0.931 135 V CB 3.929 35.742 31.823 -0.016 0.000 1.010 135 V HN 0.511 8.694 8.190 -0.011 0.000 0.433 136 A N 4.963 127.592 122.820 -0.318 0.000 2.539 136 A HA 0.996 5.272 4.320 -0.322 -0.149 0.296 136 A C -2.275 175.092 177.584 -0.362 0.000 1.073 136 A CA -1.691 50.083 52.037 -0.439 0.000 0.700 136 A CB 3.549 22.003 19.000 -0.910 0.000 1.296 136 A HN -0.128 7.850 8.150 -0.287 0.000 0.405 137 G N -1.124 107.434 108.800 -0.404 0.000 2.342 137 G HA2 0.246 3.952 3.960 -0.423 0.000 0.297 137 G HA3 0.246 4.280 3.960 -0.125 -0.149 0.297 137 G C -1.838 172.844 174.900 -0.364 0.000 1.313 137 G CA 0.533 45.434 45.100 -0.333 0.000 0.830 137 G HN 0.042 8.081 8.290 -0.417 0.000 0.506 138 W N -0.013 121.279 121.300 -0.013 0.000 3.102 138 W HA 0.300 4.963 4.660 0.006 0.000 0.401 138 W C -0.973 175.549 176.519 0.004 0.000 1.070 138 W CA -0.723 56.624 57.345 0.003 0.000 1.921 138 W CB 1.156 30.626 29.460 0.016 0.000 1.118 138 W HN 0.527 8.910 8.180 0.340 0.000 0.647 139 G N -1.862 107.028 108.800 0.149 0.000 2.588 139 G HA2 0.188 4.221 3.960 0.103 0.000 0.278 139 G HA3 0.188 4.316 3.960 0.059 -0.132 0.278 139 G C -1.241 173.697 174.900 0.063 0.000 1.307 139 G CA -1.147 44.007 45.100 0.090 0.000 1.016 139 G HN -0.474 8.110 8.290 0.104 -0.232 0.503 140 A N -0.918 121.929 122.820 0.044 0.000 2.507 140 A HA 0.262 4.880 4.320 0.043 -0.272 0.235 140 A C 0.079 177.678 177.584 0.025 0.000 1.070 140 A CA 0.386 52.444 52.037 0.035 0.000 0.768 140 A CB 0.891 19.906 19.000 0.026 0.000 1.011 140 A HN -0.238 7.934 8.150 0.038 0.000 0.502 141 T N -6.026 108.543 114.554 0.024 0.000 3.086 141 T HA 0.119 4.709 4.350 0.013 -0.233 0.250 141 T C -0.031 174.678 174.700 0.015 0.000 1.074 141 T CA -0.445 61.666 62.100 0.017 0.000 0.988 141 T CB 1.025 69.904 68.868 0.018 0.000 0.988 141 T HN -0.161 8.096 8.240 0.028 0.000 0.530 142 S N -0.390 115.320 115.700 0.016 0.000 2.579 142 S HA 0.116 4.594 4.470 0.013 0.000 0.272 142 S C -1.874 172.733 174.600 0.012 0.000 1.141 142 S CA -1.150 57.058 58.200 0.014 0.000 0.843 142 S CB 2.112 65.320 63.200 0.014 0.000 1.122 142 S HN -0.741 7.524 8.310 0.018 0.056 0.468 143 E N 6.257 126.462 120.200 0.009 0.000 2.465 143 E HA -0.309 4.044 4.350 0.005 0.000 0.260 143 E C 1.295 177.900 176.600 0.007 0.000 0.980 143 E CA 1.406 57.809 56.400 0.006 0.000 0.927 143 E CB 0.277 29.979 29.700 0.002 0.000 0.934 143 E HN 0.520 8.885 8.360 0.010 0.000 0.459 144 G N 6.114 114.919 108.800 0.008 0.000 2.175 144 G HA2 -0.442 3.525 3.960 0.012 0.000 0.265 144 G HA3 -0.442 3.524 3.960 0.010 0.000 0.265 144 G C -0.494 174.416 174.900 0.016 0.000 0.979 144 G CA -0.140 44.967 45.100 0.011 0.000 0.663 144 G HN 0.678 8.972 8.290 0.006 0.000 0.533 145 G N -0.689 108.121 108.800 0.017 0.000 2.572 145 G HA2 0.018 3.990 3.960 0.020 0.000 0.261 145 G HA3 0.018 3.990 3.960 0.021 0.000 0.261 145 G C -0.981 173.935 174.900 0.026 0.000 1.197 145 G CA -1.033 44.080 45.100 0.021 0.000 0.870 145 G HN -0.311 7.837 8.290 0.016 0.151 0.548 146 S N 0.698 116.416 115.700 0.030 0.000 3.667 146 S HA -0.333 4.156 4.470 0.033 0.000 0.640 146 S C -2.107 172.511 174.600 0.031 0.000 0.574 146 S CA 0.349 58.567 58.200 0.030 0.000 1.432 146 S CB -0.836 62.378 63.200 0.024 0.000 0.904 146 S HN 0.332 8.663 8.310 0.034 0.000 0.972 147 S N 3.087 118.810 115.700 0.037 0.000 2.741 147 S HA -0.145 4.351 4.470 0.044 0.000 0.849 147 S C -2.130 172.502 174.600 0.053 0.000 0.824 147 S CA 0.612 58.838 58.200 0.042 0.000 1.539 147 S CB 1.161 64.382 63.200 0.035 0.000 1.109 147 S HN 0.090 8.425 8.310 0.041 0.000 0.218 148 T N -0.050 114.544 114.554 0.067 0.000 2.890 148 T HA 0.481 4.891 4.350 0.099 0.000 0.295 148 T C -2.245 172.518 174.700 0.105 0.000 0.993 148 T CA -3.991 58.166 62.100 0.095 0.000 0.979 148 T CB 1.326 70.257 68.868 0.105 0.000 0.967 148 T HN 0.089 8.366 8.240 0.062 0.000 0.441 149 P HA 0.268 4.742 4.420 0.090 0.000 0.275 149 P C -1.008 176.406 177.300 0.190 0.000 1.228 149 P CA -0.905 62.265 63.100 0.117 0.000 0.786 149 P CB 1.355 33.103 31.700 0.081 0.000 0.927 150 V N -0.076 119.930 119.914 0.154 0.000 2.307 150 V HA -0.307 3.919 4.120 0.176 0.000 0.245 150 V C -0.227 176.046 176.094 0.299 0.000 1.045 150 V CA 2.971 65.379 62.300 0.180 0.000 1.024 150 V CB 0.363 32.252 31.823 0.111 0.000 0.651 150 V HN 0.094 8.353 8.190 0.115 0.000 0.449 151 N N -3.791 115.038 118.700 0.215 0.000 2.466 151 N HA 0.218 5.602 4.740 0.356 -0.430 0.294 151 N C -0.425 175.091 175.510 0.009 0.000 1.129 151 N CA -0.922 52.249 53.050 0.203 0.000 0.931 151 N CB 0.813 39.366 38.487 0.109 0.000 1.193 151 N HN -0.659 7.811 8.380 0.149 0.000 0.500 152 L N 2.069 123.172 121.223 -0.200 0.000 2.540 152 L HA -0.197 3.379 4.340 -1.273 0.000 0.276 152 L C -1.159 175.502 176.870 -0.350 0.000 1.212 152 L CA 1.054 55.469 54.840 -0.708 0.000 0.893 152 L CB 0.412 42.049 42.059 -0.703 0.000 1.138 152 L HN -0.085 8.145 8.230 -0.000 0.000 0.491 153 L N 5.400 126.412 121.223 -0.350 0.000 2.334 153 L HA 0.739 5.165 4.340 -0.122 -0.159 0.270 153 L C -1.260 175.506 176.870 -0.173 0.000 1.018 153 L CA -1.434 53.298 54.840 -0.179 0.000 0.811 153 L CB 2.595 44.584 42.059 -0.117 0.000 1.271 153 L HN -0.019 7.931 8.230 -0.467 0.000 0.443 154 K N -2.135 118.223 120.400 -0.071 0.000 2.512 154 K HA 1.023 5.473 4.320 -0.090 -0.184 0.263 154 K C -2.294 174.304 176.600 -0.002 0.000 0.966 154 K CA -1.688 54.581 56.287 -0.029 0.000 0.851 154 K CB 4.475 37.045 32.500 0.117 0.000 1.395 154 K HN 0.654 8.876 8.250 -0.047 0.000 0.440 155 V N 0.370 120.288 119.914 0.007 0.000 3.012 155 V HA 0.359 4.490 4.120 0.019 0.000 0.307 155 V C -2.567 173.542 176.094 0.026 0.000 1.166 155 V CA -1.932 60.378 62.300 0.016 0.000 0.974 155 V CB 4.082 35.912 31.823 0.011 0.000 1.040 155 V HN 0.482 8.671 8.190 -0.001 0.000 0.428 156 T N 8.979 123.549 114.554 0.026 0.000 2.794 156 T HA 0.816 5.379 4.350 0.026 -0.198 0.280 156 T C -1.237 173.475 174.700 0.020 0.000 0.987 156 T CA -0.528 61.586 62.100 0.025 0.000 0.993 156 T CB 0.960 69.843 68.868 0.024 0.000 0.939 156 T HN 0.223 8.477 8.240 0.023 0.000 0.449 157 V N 0.595 120.520 119.914 0.017 0.000 3.007 157 V HA 0.750 4.884 4.120 0.024 0.000 0.311 157 V C -2.844 173.262 176.094 0.020 0.000 1.120 157 V CA -4.684 57.630 62.300 0.024 0.000 0.980 157 V CB 1.904 33.750 31.823 0.039 0.000 1.033 157 V HN 0.618 8.815 8.190 0.012 0.000 0.429 158 P HA 0.437 5.051 4.420 0.012 -0.188 0.277 158 P C -0.371 176.953 177.300 0.041 0.000 1.240 158 P CA -1.627 61.486 63.100 0.021 0.000 0.798 158 P CB 0.826 32.536 31.700 0.017 0.000 0.979 159 I N 1.318 121.910 120.570 0.036 0.000 2.710 159 I HA -0.092 4.295 4.170 0.128 -0.141 0.286 159 I C 0.310 176.470 176.117 0.070 0.000 1.181 159 I CA -0.297 61.047 61.300 0.073 0.000 1.430 159 I CB -0.985 37.028 38.000 0.022 0.000 1.367 159 I HN 0.141 8.360 8.210 0.014 0.000 0.577 160 V N 8.204 128.179 119.914 0.102 0.000 2.435 160 V HA 0.268 4.420 4.120 0.054 0.000 0.290 160 V C -0.782 175.363 176.094 0.085 0.000 1.030 160 V CA -1.690 60.656 62.300 0.077 0.000 0.881 160 V CB 1.409 33.277 31.823 0.074 0.000 0.983 160 V HN 0.045 8.210 8.190 0.145 0.112 0.445 161 S N 5.501 121.236 115.700 0.057 0.000 2.566 161 S HA -0.107 4.399 4.470 0.060 0.000 0.280 161 S C 1.050 175.694 174.600 0.073 0.000 1.343 161 S CA -0.089 58.145 58.200 0.057 0.000 1.036 161 S CB 1.219 64.441 63.200 0.036 0.000 0.866 161 S HN 0.260 8.596 8.310 0.043 0.000 0.526 162 R N 3.918 124.466 120.500 0.080 0.000 2.096 162 R HA -0.418 3.982 4.340 0.099 0.000 0.235 162 R C 1.526 177.869 176.300 0.072 0.000 1.127 162 R CA 4.224 60.376 56.100 0.087 0.000 0.968 162 R CB -0.228 30.125 30.300 0.088 0.000 0.861 162 R HN 0.681 8.996 8.270 0.075 0.000 0.440 163 A N -2.512 120.340 122.820 0.054 0.000 1.877 163 A HA -0.192 4.156 4.320 0.047 0.000 0.216 163 A C 2.161 179.769 177.584 0.040 0.000 1.186 163 A CA 3.051 55.115 52.037 0.044 0.000 0.620 163 A CB -0.914 18.104 19.000 0.031 0.000 0.822 163 A HN 0.169 8.338 8.150 0.050 0.012 0.443 164 T N 0.984 115.558 114.554 0.033 0.000 2.746 164 T HA -0.441 3.911 4.350 0.003 0.000 0.267 164 T C 1.595 176.312 174.700 0.029 0.000 1.039 164 T CA 4.972 67.082 62.100 0.016 0.000 1.142 164 T CB -0.062 68.810 68.868 0.007 0.000 0.866 164 T HN -0.503 7.758 8.240 0.035 0.000 0.444 165 c N 2.064 120.707 118.600 0.071 0.000 2.425 165 c HA -0.271 4.383 4.570 0.139 0.000 0.277 165 c C 2.010 176.213 174.090 0.189 0.000 1.280 165 c CA 2.374 58.785 56.329 0.137 0.000 1.744 165 c CB -1.797 40.789 42.510 0.127 0.000 1.989 165 c HN 0.029 8.301 8.230 0.070 0.000 0.491 166 R N -0.760 119.819 120.500 0.131 0.000 2.115 166 R HA -0.235 4.356 4.340 0.183 -0.141 0.230 166 R C 2.564 178.919 176.300 0.092 0.000 1.111 166 R CA 3.073 59.253 56.100 0.133 0.000 0.976 166 R CB -0.235 30.123 30.300 0.096 0.000 0.870 166 R HN 0.039 8.371 8.270 0.104 0.000 0.445 167 A N -1.356 121.490 122.820 0.043 0.000 1.933 167 A HA -0.224 4.101 4.320 0.008 0.000 0.218 167 A C 1.507 179.061 177.584 -0.050 0.000 1.175 167 A CA 2.475 54.510 52.037 -0.003 0.000 0.628 167 A CB -0.580 18.404 19.000 -0.027 0.000 0.814 167 A HN -0.457 7.633 8.150 0.041 0.085 0.444 168 Q N -3.107 116.634 119.800 -0.098 0.000 2.083 168 Q HA -0.255 3.849 4.340 -0.393 0.000 0.198 168 Q C 1.500 177.344 176.000 -0.260 0.000 0.969 168 Q CA 2.794 58.403 55.803 -0.324 0.000 0.838 168 Q CB 0.788 29.225 28.738 -0.501 0.000 0.900 168 Q HN -0.608 7.527 8.270 -0.044 0.108 0.436 169 Y N -5.582 114.778 120.300 0.100 0.000 2.462 169 Y HA -0.075 4.625 4.550 0.250 0.000 0.253 169 Y C -0.018 175.975 175.900 0.154 0.000 1.095 169 Y CA 0.503 58.719 58.100 0.193 0.000 1.283 169 Y CB 2.104 40.712 38.460 0.247 0.000 1.138 169 Y HN -0.574 7.831 8.280 0.207 0.000 0.522 170 G N -1.023 107.916 108.800 0.232 0.000 2.617 170 G HA2 -0.223 3.804 3.960 0.113 0.000 0.686 170 G HA3 -0.223 3.830 3.960 0.155 0.000 0.686 170 G C -0.673 174.315 174.900 0.147 0.000 1.214 170 G CA -0.682 44.512 45.100 0.157 0.000 0.796 170 G HN -0.588 7.728 8.290 0.196 0.092 0.654 171 T N 1.153 115.765 114.554 0.096 0.000 2.674 171 T HA -0.344 4.057 4.350 0.086 0.000 0.265 171 T C 1.731 176.479 174.700 0.080 0.000 1.039 171 T CA 3.880 66.028 62.100 0.080 0.000 1.150 171 T CB 0.024 68.925 68.868 0.055 0.000 0.864 171 T HN 0.214 8.502 8.240 0.081 0.000 0.427 172 S N 0.739 116.478 115.700 0.065 0.000 2.419 172 S HA -0.197 4.297 4.470 0.039 0.000 0.233 172 S C 1.251 175.884 174.600 0.055 0.000 1.016 172 S CA 2.738 60.966 58.200 0.046 0.000 0.974 172 S CB -0.393 62.820 63.200 0.022 0.000 0.786 172 S HN 0.084 8.431 8.310 0.061 0.000 0.492 173 A N -1.144 121.735 122.820 0.097 0.000 1.969 173 A HA -0.061 4.280 4.320 0.035 0.000 0.218 173 A C -0.309 177.397 177.584 0.203 0.000 1.169 173 A CA 1.139 53.253 52.037 0.128 0.000 0.635 173 A CB 0.140 19.286 19.000 0.243 0.000 0.810 173 A HN 0.145 8.319 8.150 0.114 0.045 0.445 174 I N -1.514 119.166 120.570 0.183 0.000 2.354 174 I HA 0.313 4.606 4.170 0.205 0.000 0.286 174 I C -0.743 175.442 176.117 0.112 0.000 1.007 174 I CA -2.890 58.509 61.300 0.164 0.000 1.167 174 I CB -0.830 37.250 38.000 0.134 0.000 1.320 174 I HN -0.809 7.470 8.210 0.162 0.029 0.458 175 T N 4.927 119.542 114.554 0.102 0.000 2.910 175 T HA 0.384 4.773 4.350 0.064 0.000 0.279 175 T C 0.988 175.734 174.700 0.077 0.000 0.989 175 T CA -2.260 59.883 62.100 0.071 0.000 0.968 175 T CB 2.012 70.908 68.868 0.047 0.000 1.135 175 T HN -0.396 7.916 8.240 0.120 0.000 0.562 176 N N -2.228 116.509 118.700 0.062 0.000 2.573 176 N HA -0.200 4.586 4.740 0.077 0.000 0.187 176 N C -0.053 175.504 175.510 0.078 0.000 1.107 176 N CA 2.019 55.109 53.050 0.068 0.000 0.918 176 N CB -0.341 38.178 38.487 0.053 0.000 0.966 176 N HN 0.419 8.830 8.380 0.051 0.000 0.448 177 Q N -3.941 115.900 119.800 0.067 0.000 2.220 177 Q HA 0.207 4.598 4.340 0.085 0.000 0.205 177 Q C -1.257 174.804 176.000 0.102 0.000 0.865 177 Q CA -0.609 55.235 55.803 0.068 0.000 0.960 177 Q CB 0.216 28.953 28.738 -0.002 0.000 1.097 177 Q HN -0.708 7.531 8.270 0.057 0.065 0.493 178 M N -0.917 118.756 119.600 0.120 0.000 2.591 178 M HA 0.872 5.597 4.480 0.068 -0.204 0.306 178 M C -1.710 174.694 176.300 0.174 0.000 1.190 178 M CA -0.821 54.537 55.300 0.098 0.000 0.889 178 M CB 4.895 37.541 32.600 0.078 0.000 1.728 178 M HN -0.592 7.692 8.290 0.117 0.076 0.458 179 F N -2.334 117.663 119.950 0.077 0.000 2.650 179 F HA 0.605 5.161 4.527 0.049 0.000 0.320 179 F C -3.059 172.803 175.800 0.103 0.000 1.091 179 F CA -1.827 56.215 58.000 0.069 0.000 0.962 179 F CB 2.559 41.591 39.000 0.053 0.000 1.363 179 F HN 0.326 8.500 8.300 -0.210 0.000 0.482 180 c N -1.612 117.127 118.600 0.232 0.000 2.667 180 c HA 1.056 5.830 4.570 0.032 -0.184 0.323 180 c C -1.139 173.109 174.090 0.264 0.000 1.214 180 c CA -1.709 54.699 56.329 0.131 0.000 1.721 180 c CB 3.595 46.149 42.510 0.072 0.000 2.275 180 c HN 0.532 8.993 8.230 0.385 0.000 0.491 181 A N 0.379 123.340 122.820 0.234 0.000 2.589 181 A HA 0.894 5.437 4.320 0.152 -0.132 0.296 181 A C -2.260 175.417 177.584 0.155 0.000 1.062 181 A CA -1.032 51.115 52.037 0.184 0.000 0.686 181 A CB 3.271 22.342 19.000 0.118 0.000 1.282 181 A HN 0.550 8.840 8.150 0.234 0.000 0.404 182 G N -0.751 108.108 108.800 0.098 0.000 2.337 182 G HA2 0.106 4.112 3.960 0.076 0.000 0.298 182 G HA3 0.106 4.114 3.960 0.079 0.000 0.298 182 G C -2.862 172.067 174.900 0.047 0.000 1.335 182 G CA 0.698 45.843 45.100 0.076 0.000 0.875 182 G HN 0.039 8.379 8.290 0.084 0.000 0.579 183 V N -5.345 114.591 119.914 0.036 0.000 2.715 183 V HA 0.506 4.637 4.120 0.018 0.000 0.310 183 V C 1.057 177.157 176.094 0.010 0.000 1.054 183 V CA -3.424 58.889 62.300 0.020 0.000 0.928 183 V CB 2.090 33.924 31.823 0.018 0.000 1.007 183 V HN 0.246 8.460 8.190 0.040 0.000 0.437 184 S N 5.000 120.698 115.700 -0.003 0.000 2.383 184 S HA -0.164 4.287 4.470 -0.031 0.000 0.229 184 S C 1.592 176.185 174.600 -0.012 0.000 1.030 184 S CA 3.119 61.308 58.200 -0.019 0.000 1.002 184 S CB -0.318 62.867 63.200 -0.025 0.000 0.829 184 S HN 0.573 8.882 8.310 -0.001 0.000 0.467 185 S N -2.134 113.565 115.700 -0.001 0.000 2.555 185 S HA -0.141 4.330 4.470 0.001 0.000 0.230 185 S C 0.755 175.363 174.600 0.014 0.000 0.978 185 S CA 0.337 58.540 58.200 0.004 0.000 0.934 185 S CB -0.153 63.051 63.200 0.006 0.000 0.766 185 S HN -0.221 8.074 8.310 -0.000 0.015 0.533 186 G N 1.298 110.110 108.800 0.020 0.000 2.698 186 G HA2 -0.306 3.652 3.960 0.037 0.000 0.233 186 G HA3 -0.306 3.888 3.960 0.035 -0.213 0.233 186 G C -0.094 174.821 174.900 0.026 0.000 1.352 186 G CA 0.084 45.202 45.100 0.031 0.000 0.879 186 G HN -0.504 7.605 8.290 0.016 0.191 0.567 187 G N -2.598 106.219 108.800 0.028 0.000 2.194 187 G HA2 -0.374 3.599 3.960 0.021 0.000 0.236 187 G HA3 -0.374 3.597 3.960 0.019 0.000 0.236 187 G C -1.781 173.133 174.900 0.022 0.000 0.987 187 G CA 0.219 45.333 45.100 0.022 0.000 0.635 187 G HN 0.307 8.374 8.290 0.032 0.243 0.520 188 K N -0.621 119.796 120.400 0.028 0.000 2.578 188 K HA 0.715 5.282 4.320 0.025 -0.232 0.250 188 K C -1.985 174.640 176.600 0.042 0.000 0.955 188 K CA -1.147 55.158 56.287 0.030 0.000 0.825 188 K CB 3.292 35.809 32.500 0.028 0.000 1.151 188 K HN -0.498 7.701 8.250 0.031 0.069 0.432 189 D N 3.430 123.855 120.400 0.042 0.000 2.755 189 D HA 0.261 4.951 4.640 0.085 0.000 0.277 189 D C -1.904 174.425 176.300 0.049 0.000 1.261 189 D CA -0.485 53.549 54.000 0.058 0.000 0.759 189 D CB 4.247 45.073 40.800 0.044 0.000 1.279 189 D HN 0.110 8.499 8.370 0.032 0.000 0.420 190 S N -1.119 114.620 115.700 0.066 0.000 2.645 190 S HA 0.378 4.962 4.470 0.026 -0.098 0.266 190 S C -0.739 173.858 174.600 -0.005 0.000 1.258 190 S CA -0.605 57.615 58.200 0.034 0.000 0.990 190 S CB 1.049 64.289 63.200 0.066 0.000 0.967 190 S HN 0.156 8.527 8.310 0.101 0.000 0.556 191 c N -2.196 116.399 118.600 -0.008 0.000 3.236 191 c HA 0.258 4.816 4.570 -0.020 0.000 0.376 191 c C -1.037 173.044 174.090 -0.015 0.000 2.349 191 c CA -0.372 55.950 56.329 -0.012 0.000 1.235 191 c CB 3.383 45.893 42.510 -0.001 0.000 2.754 191 c HN 0.300 8.834 8.230 -0.003 -0.307 0.443 192 Q N 1.027 120.818 119.800 -0.015 0.000 2.300 192 Q HA -0.098 4.217 4.340 -0.043 0.000 0.280 192 Q C 1.647 177.632 176.000 -0.027 0.000 1.033 192 Q CA 1.433 57.217 55.803 -0.031 0.000 0.903 192 Q CB 0.064 28.785 28.738 -0.029 0.000 1.195 192 Q HN 0.736 8.999 8.270 -0.012 0.000 0.386 193 G N 5.416 114.175 108.800 -0.068 0.000 2.217 193 G HA2 -0.433 3.664 3.960 -0.109 0.000 0.246 193 G HA3 -0.433 3.533 3.960 0.012 0.000 0.246 193 G C 0.411 175.321 174.900 0.015 0.000 0.990 193 G CA 0.986 46.061 45.100 -0.041 0.000 0.627 193 G HN 0.710 8.933 8.290 -0.111 0.000 0.522 194 D N 1.129 121.536 120.400 0.011 0.000 2.348 194 D HA 0.037 4.716 4.640 0.066 0.000 0.211 194 D C 0.068 176.377 176.300 0.015 0.000 0.998 194 D CA 1.245 55.263 54.000 0.030 0.000 0.873 194 D CB 0.239 41.047 40.800 0.014 0.000 0.925 194 D HN 0.014 8.193 8.370 -0.004 0.189 0.524 195 S N -1.056 114.631 115.700 -0.020 0.000 2.558 195 S HA -0.295 4.304 4.470 0.014 -0.121 0.291 195 S C 1.348 175.909 174.600 -0.066 0.000 1.306 195 S CA 2.526 60.709 58.200 -0.028 0.000 1.056 195 S CB -0.119 63.069 63.200 -0.021 0.000 0.836 195 S HN -0.336 7.902 8.310 -0.036 0.050 0.504 196 G N 4.722 113.494 108.800 -0.045 0.000 2.284 196 G HA2 -0.445 3.566 3.960 -0.030 0.000 0.247 196 G HA3 -0.445 3.585 3.960 -0.055 -0.103 0.247 196 G C -0.114 174.818 174.900 0.053 0.000 1.012 196 G CA 0.514 45.600 45.100 -0.024 0.000 0.618 196 G HN 0.621 8.791 8.290 -0.020 0.108 0.521 197 G N 1.038 109.880 108.800 0.071 0.000 2.616 197 G HA2 0.316 4.417 3.960 0.119 0.000 0.268 197 G HA3 0.316 4.319 3.960 0.071 0.000 0.268 197 G C -2.641 172.313 174.900 0.091 0.000 1.213 197 G CA -1.918 43.236 45.100 0.089 0.000 0.926 197 G HN -0.471 7.754 8.290 0.055 0.098 0.523 198 P HA 0.285 4.945 4.420 0.157 -0.146 0.282 198 P C -1.928 175.389 177.300 0.027 0.000 1.249 198 P CA -1.000 62.167 63.100 0.113 0.000 0.806 198 P CB 1.664 33.521 31.700 0.261 0.000 0.984 199 I N 2.162 122.776 120.570 0.073 0.000 2.406 199 I HA 0.763 5.109 4.170 -0.030 -0.194 0.290 199 I C -1.909 174.257 176.117 0.082 0.000 0.999 199 I CA -2.592 58.709 61.300 0.001 0.000 1.124 199 I CB 3.375 41.246 38.000 -0.215 0.000 1.289 199 I HN -0.202 8.079 8.210 0.119 0.000 0.441 200 V N 4.760 124.735 119.914 0.102 0.000 2.919 200 V HA 1.004 5.342 4.120 0.110 -0.152 0.316 200 V C -0.753 175.378 176.094 0.062 0.000 1.077 200 V CA -3.831 58.550 62.300 0.135 0.000 0.977 200 V CB 3.022 35.015 31.823 0.284 0.000 1.039 200 V HN 0.839 9.081 8.190 0.085 0.000 0.441 201 D N 0.677 121.092 120.400 0.027 0.000 2.414 201 D HA 0.319 5.074 4.640 -0.025 -0.131 0.259 201 D C 1.667 177.980 176.300 0.022 0.000 1.269 201 D CA -0.891 53.105 54.000 -0.008 0.000 1.028 201 D CB 0.871 41.645 40.800 -0.044 0.000 1.093 201 D HN -0.086 8.301 8.370 0.028 0.000 0.545 202 S N -1.640 114.061 115.700 0.003 0.000 2.507 202 S HA -0.182 4.297 4.470 0.015 0.000 0.235 202 S C 0.992 175.597 174.600 0.009 0.000 0.988 202 S CA 2.282 60.486 58.200 0.007 0.000 0.944 202 S CB -0.373 62.824 63.200 -0.005 0.000 0.762 202 S HN 0.285 8.588 8.310 -0.013 0.000 0.526 203 S N 1.253 116.959 115.700 0.011 0.000 2.575 203 S HA 0.081 4.555 4.470 0.006 0.000 0.215 203 S C -0.668 173.953 174.600 0.035 0.000 0.966 203 S CA 0.404 58.612 58.200 0.013 0.000 0.911 203 S CB 0.438 63.640 63.200 0.004 0.000 0.780 203 S HN -0.630 7.848 8.310 0.007 -0.164 0.514 204 N N -2.714 116.026 118.700 0.067 0.000 2.850 204 N HA -0.271 4.583 4.740 0.190 0.000 0.249 204 N C -1.023 174.575 175.510 0.146 0.000 1.060 204 N CA 1.741 54.875 53.050 0.140 0.000 0.825 204 N CB -1.667 36.892 38.487 0.119 0.000 1.132 204 N HN -0.209 8.071 8.380 0.062 0.138 0.564 205 T N 0.750 115.344 114.554 0.066 0.000 2.884 205 T HA -0.147 4.200 4.350 -0.005 0.000 0.298 205 T C -1.008 173.698 174.700 0.010 0.000 0.998 205 T CA 1.580 63.688 62.100 0.014 0.000 1.124 205 T CB 1.025 69.888 68.868 -0.010 0.000 0.931 205 T HN -0.544 7.908 8.240 0.050 -0.183 0.531 206 L N 7.246 128.430 121.223 -0.066 0.000 2.456 206 L HA -0.020 4.336 4.340 0.027 0.000 0.277 206 L C -0.830 176.037 176.870 -0.005 0.000 1.124 206 L CA 0.276 55.086 54.840 -0.050 0.000 0.880 206 L CB 0.310 42.248 42.059 -0.203 0.000 1.192 206 L HN 0.326 8.481 8.230 -0.125 0.000 0.463 207 I N -0.637 119.957 120.570 0.039 0.000 3.854 207 I HA 0.394 4.565 4.170 0.002 0.000 0.312 207 I C -0.567 175.686 176.117 0.227 0.000 1.273 207 I CA -0.515 60.803 61.300 0.031 0.000 1.298 207 I CB 0.908 38.825 38.000 -0.138 0.000 1.071 207 I HN 0.151 8.397 8.210 0.061 0.000 0.428 208 G N -1.954 107.007 108.800 0.268 0.000 2.550 208 G HA2 0.286 4.564 3.960 0.328 0.000 0.293 208 G HA3 0.286 4.532 3.960 0.479 0.002 0.293 208 G C -3.272 171.762 174.900 0.224 0.000 1.402 208 G CA 0.284 45.590 45.100 0.343 0.000 0.784 208 G HN -0.649 7.755 8.290 0.191 0.000 0.482 209 A N -1.719 121.228 122.820 0.212 0.000 2.365 209 A HA 0.999 5.633 4.320 0.176 -0.208 0.318 209 A C -0.948 176.761 177.584 0.208 0.000 1.091 209 A CA -2.753 49.391 52.037 0.178 0.000 0.763 209 A CB 3.522 22.590 19.000 0.113 0.000 1.248 209 A HN -0.036 8.238 8.150 0.207 0.000 0.442 210 V N 0.904 120.935 119.914 0.194 0.000 2.557 210 V HA -0.271 3.791 4.120 -0.097 0.000 0.301 210 V C -0.403 175.672 176.094 -0.033 0.000 1.026 210 V CA 2.086 64.406 62.300 0.033 0.000 1.137 210 V CB -1.217 30.637 31.823 0.052 0.000 0.917 210 V HN 0.050 8.349 8.190 0.182 0.000 0.484 211 S N 8.164 123.757 115.700 -0.178 0.000 3.526 211 S HA 0.296 4.915 4.470 0.248 0.000 0.222 211 S C -1.495 173.190 174.600 0.141 0.000 1.001 211 S CA 0.533 58.784 58.200 0.085 0.000 0.831 211 S CB 2.622 65.891 63.200 0.114 0.000 0.941 211 S HN -0.013 8.015 8.310 -0.470 0.000 0.585 212 W N -3.345 117.780 121.300 -0.290 0.000 2.937 212 W HA 0.244 4.763 4.660 -0.235 0.000 0.360 212 W C -3.010 173.336 176.519 -0.289 0.000 1.215 212 W CA -0.803 56.380 57.345 -0.269 0.000 1.183 212 W CB 1.899 31.201 29.460 -0.264 0.000 1.458 212 W HN -0.030 7.877 8.180 -0.455 0.000 0.574 213 G N -2.930 105.845 108.800 -0.042 0.000 2.356 213 G HA2 -0.086 3.538 3.960 -0.560 0.000 0.294 213 G HA3 -0.086 3.753 3.960 -0.202 0.000 0.294 213 G C -2.671 172.333 174.900 0.174 0.000 1.423 213 G CA 0.390 45.387 45.100 -0.172 0.000 0.806 213 G HN -0.062 8.356 8.290 0.213 0.000 0.527 214 N N 2.254 121.116 118.700 0.271 0.000 2.439 214 N HA 0.015 4.816 4.740 0.102 0.000 0.243 214 N C 0.514 176.006 175.510 -0.030 0.000 1.088 214 N CA -1.365 51.733 53.050 0.079 0.000 0.940 214 N CB -0.270 38.090 38.487 -0.212 0.000 1.180 214 N HN -0.192 8.436 8.380 0.414 0.000 0.505 215 G N 3.583 112.373 108.800 -0.016 0.000 2.601 215 G HA2 -0.407 3.543 3.960 -0.016 0.000 0.261 215 G HA3 -0.407 3.642 3.960 -0.039 -0.112 0.261 215 G C -1.462 173.438 174.900 -0.001 0.000 1.289 215 G CA -0.085 45.002 45.100 -0.021 0.000 0.920 215 G HN -0.351 7.941 8.290 0.002 0.000 0.571 216 c N 3.658 122.260 118.600 0.003 0.000 2.356 216 c HA 0.100 4.672 4.570 0.004 0.000 0.324 216 c C -0.678 173.425 174.090 0.022 0.000 1.167 216 c CA -0.602 55.732 56.329 0.008 0.000 1.420 216 c CB -0.923 41.590 42.510 0.005 0.000 2.036 216 c HN -0.189 8.249 8.230 0.001 -0.208 0.435 217 A N 6.045 128.886 122.820 0.035 0.000 2.869 217 A HA -0.419 3.985 4.320 0.048 -0.055 0.280 217 A C -1.473 176.142 177.584 0.051 0.000 1.458 217 A CA 0.909 52.972 52.037 0.043 0.000 0.776 217 A CB -1.044 17.975 19.000 0.031 0.000 1.028 217 A HN 0.836 9.332 8.150 0.035 -0.325 0.547 218 R N -2.251 118.294 120.500 0.076 0.000 2.410 218 R HA 0.221 4.603 4.340 0.071 0.000 0.288 218 R C -2.195 174.172 176.300 0.111 0.000 1.051 218 R CA -2.922 53.237 56.100 0.098 0.000 1.021 218 R CB 0.602 30.981 30.300 0.132 0.000 1.032 218 R HN -0.158 8.162 8.270 0.083 0.000 0.481 219 P HA -0.233 4.435 4.420 0.018 -0.237 0.265 219 P C -0.671 176.626 177.300 -0.005 0.000 1.193 219 P CA 0.882 64.002 63.100 0.033 0.000 0.765 219 P CB 0.074 31.785 31.700 0.019 0.000 0.823 220 N N -4.608 114.031 118.700 -0.102 0.000 2.782 220 N HA -0.445 4.138 4.740 -0.262 0.000 0.251 220 N C -1.835 173.283 175.510 -0.653 0.000 1.101 220 N CA 1.900 54.757 53.050 -0.321 0.000 0.764 220 N CB -1.372 36.905 38.487 -0.350 0.000 1.122 220 N HN 0.291 8.630 8.380 -0.069 0.000 0.561 221 Y N -2.211 118.031 120.300 -0.096 0.000 2.400 221 Y HA -0.018 4.357 4.550 -0.292 0.000 0.335 221 Y C -1.392 174.519 175.900 0.018 0.000 1.066 221 Y CA -0.971 57.041 58.100 -0.145 0.000 1.285 221 Y CB 1.096 39.465 38.460 -0.153 0.000 1.103 221 Y HN -0.677 7.516 8.280 0.029 0.104 0.490 222 S N 3.538 119.346 115.700 0.180 0.000 2.584 222 S HA -0.129 4.401 4.470 0.100 0.000 0.270 222 S C 0.342 174.985 174.600 0.071 0.000 1.346 222 S CA 1.229 59.511 58.200 0.138 0.000 1.018 222 S CB 0.666 63.941 63.200 0.124 0.000 0.899 222 S HN -0.225 8.473 8.310 0.144 -0.301 0.542 223 G N 0.096 108.894 108.800 -0.003 0.000 2.442 223 G HA2 0.138 3.900 3.960 -0.329 0.000 0.249 223 G HA3 0.138 4.085 3.960 -0.194 -0.104 0.249 223 G C -1.826 172.784 174.900 -0.482 0.000 1.263 223 G CA -0.169 44.781 45.100 -0.250 0.000 0.846 223 G HN -0.075 8.257 8.290 0.069 0.000 0.555 224 V N 2.784 122.111 119.914 -0.980 0.000 2.459 224 V HA 0.519 4.358 4.120 -0.707 -0.143 0.295 224 V C -1.068 174.349 176.094 -1.127 0.000 1.029 224 V CA -2.197 59.470 62.300 -1.055 0.000 0.874 224 V CB 1.743 32.547 31.823 -1.698 0.000 0.985 224 V HN 0.210 7.785 8.190 -1.025 0.000 0.438 225 Y N 4.481 124.398 120.300 -0.639 0.000 2.462 225 Y HA 0.375 4.823 4.550 -0.366 -0.118 0.346 225 Y C -1.300 174.365 175.900 -0.392 0.000 0.976 225 Y CA -2.068 55.678 58.100 -0.589 0.000 1.044 225 Y CB 4.187 41.998 38.460 -1.081 0.000 1.230 225 Y HN 0.670 8.599 8.280 -0.585 0.000 0.455 226 A N 2.700 125.512 122.820 -0.014 0.000 2.454 226 A HA 0.249 4.741 4.320 0.067 -0.132 0.260 226 A C -1.051 176.633 177.584 0.167 0.000 1.106 226 A CA -0.777 51.304 52.037 0.074 0.000 0.780 226 A CB 0.503 19.557 19.000 0.090 0.000 1.044 226 A HN 0.437 8.592 8.150 0.008 0.000 0.498 227 S N 4.062 119.897 115.700 0.226 0.000 2.416 227 S HA 0.203 5.019 4.470 0.577 0.000 0.287 227 S C 0.996 175.735 174.600 0.231 0.000 1.139 227 S CA -2.032 56.389 58.200 0.367 0.000 1.058 227 S CB 0.511 63.930 63.200 0.364 0.000 0.967 227 S HN -0.150 8.263 8.310 0.172 0.000 0.495 228 V N 7.628 127.673 119.914 0.218 0.000 2.332 228 V HA -0.454 3.758 4.120 0.153 0.000 0.248 228 V C 1.684 177.843 176.094 0.107 0.000 1.055 228 V CA 3.883 66.269 62.300 0.143 0.000 1.038 228 V CB -0.065 31.820 31.823 0.103 0.000 0.651 228 V HN 0.232 8.585 8.190 0.272 0.000 0.450 229 G N -1.846 107.000 108.800 0.077 0.000 2.450 229 G HA2 -0.317 3.779 3.960 0.036 0.000 0.220 229 G HA3 -0.317 3.801 3.960 0.021 -0.146 0.220 229 G C -0.315 174.626 174.900 0.069 0.000 1.130 229 G CA 2.029 47.157 45.100 0.046 0.000 0.760 229 G HN 0.286 8.621 8.290 0.075 0.000 0.557 230 A N -1.185 121.692 122.820 0.096 0.000 2.178 230 A HA 0.046 4.414 4.320 0.081 0.000 0.211 230 A C 0.032 177.686 177.584 0.118 0.000 1.157 230 A CA 1.029 53.124 52.037 0.096 0.000 0.780 230 A CB 0.290 19.349 19.000 0.099 0.000 0.828 230 A HN -0.664 7.528 8.150 0.114 0.027 0.476 231 L N -3.845 117.467 121.223 0.149 0.000 3.168 231 L HA 0.317 4.804 4.340 0.245 0.000 0.277 231 L C 0.066 177.086 176.870 0.250 0.000 1.245 231 L CA -1.274 53.701 54.840 0.225 0.000 1.035 231 L CB 0.097 42.292 42.059 0.227 0.000 1.399 231 L HN -0.672 7.466 8.230 0.140 0.177 0.580 232 R N -0.411 120.184 120.500 0.158 0.000 2.148 232 R HA -0.275 4.130 4.340 0.107 0.000 0.227 232 R C 1.850 178.216 176.300 0.109 0.000 1.103 232 R CA 2.515 58.682 56.100 0.112 0.000 0.983 232 R CB -0.624 29.713 30.300 0.061 0.000 0.874 232 R HN -0.156 8.194 8.270 0.134 0.000 0.451 233 S N -1.111 114.673 115.700 0.140 0.000 2.356 233 S HA -0.275 4.225 4.470 0.050 0.000 0.223 233 S C 1.470 176.146 174.600 0.125 0.000 1.032 233 S CA 3.332 61.594 58.200 0.105 0.000 1.005 233 S CB -0.489 62.779 63.200 0.113 0.000 0.867 233 S HN 0.096 8.481 8.310 0.159 0.021 0.449 234 F N 1.953 121.950 119.950 0.078 0.000 2.095 234 F HA -0.277 4.306 4.527 0.093 0.000 0.298 234 F C 1.331 177.210 175.800 0.133 0.000 1.104 234 F CA 2.637 60.694 58.000 0.095 0.000 1.232 234 F CB 0.022 39.055 39.000 0.054 0.000 0.987 234 F HN -0.713 7.830 8.300 0.405 0.000 0.475 235 I N -1.296 119.260 120.570 -0.022 0.000 2.163 235 I HA -0.704 3.250 4.170 -0.360 0.000 0.243 235 I C 1.737 177.751 176.117 -0.171 0.000 1.085 235 I CA 4.315 65.515 61.300 -0.167 0.000 1.347 235 I CB -0.436 37.569 38.000 0.008 0.000 1.044 235 I HN -0.629 7.708 8.210 0.211 0.000 0.408 236 D N -0.602 119.738 120.400 -0.100 0.000 2.144 236 D HA -0.186 4.392 4.640 -0.104 0.000 0.199 236 D C 2.292 178.480 176.300 -0.186 0.000 0.984 236 D CA 3.044 56.977 54.000 -0.113 0.000 0.834 236 D CB -0.351 40.408 40.800 -0.069 0.000 0.955 236 D HN -0.030 8.312 8.370 -0.047 0.000 0.465 237 T N -0.723 113.668 114.554 -0.271 0.000 2.821 237 T HA -0.266 3.860 4.350 -0.373 0.000 0.267 237 T C 1.239 175.571 174.700 -0.613 0.000 1.046 237 T CA 3.568 65.375 62.100 -0.488 0.000 1.139 237 T CB 0.566 69.028 68.868 -0.676 0.000 0.871 237 T HN -0.492 7.592 8.240 -0.225 0.021 0.454 238 Y N -2.465 117.674 120.300 -0.267 0.000 2.442 238 Y HA 0.069 4.507 4.550 -0.186 0.000 0.250 238 Y C -0.573 175.188 175.900 -0.231 0.000 1.113 238 Y CA -0.538 57.401 58.100 -0.269 0.000 1.273 238 Y CB 0.208 38.427 38.460 -0.402 0.000 1.138 238 Y HN -0.726 7.346 8.280 -0.346 0.000 0.522 239 A N 0.000 122.748 122.820 -0.121 0.000 2.254 239 A HA 0.000 4.260 4.320 -0.101 0.000 0.244 239 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 239 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 239 A HN 0.000 8.052 8.150 -0.163 0.000 0.486