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 2jzh_1_A DATA FIRST_RESID 9 DATA SEQUENCE NDYMVIGLAR IDDRLIHGQV ATRWTKETNV SRIIVVSDEV AADTVRKTLL DATA SEQUENCE TQVAPPGVTA HVVDVAKMIR VYNNPKYAGE RVMLLFTNPT DVERLVEGGV DATA SEQUENCE KITSVNVGGM AFRQGKTQVN NAVSVDEKDI EAFKKLNARG IELEVRKVST DATA SEQUENCE DPKLKMMDLI SKIDK 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 9 N HA 0.000 4.898 4.740 0.263 0.000 0.220 9 N C 0.000 175.470 175.510 -0.067 0.000 1.280 9 N CA 0.000 53.143 53.050 0.156 0.000 0.885 9 N CB 0.000 38.532 38.487 0.076 0.000 1.341 10 D N 1.560 121.710 120.400 -0.416 0.000 2.663 10 D HA 0.100 4.593 4.640 -0.245 0.000 0.243 10 D C -0.878 175.002 176.300 -0.699 0.000 1.218 10 D CA 0.443 54.150 54.000 -0.488 0.000 0.846 10 D CB -1.621 38.890 40.800 -0.481 0.000 1.014 10 D HN 0.573 8.646 8.370 -0.495 0.000 0.476 11 Y N -2.592 117.678 120.300 -0.050 0.000 3.305 11 Y HA 0.083 4.557 4.550 -0.127 0.000 0.323 11 Y C -0.602 175.212 175.900 -0.144 0.000 1.478 11 Y CA -1.523 56.475 58.100 -0.169 0.000 0.782 11 Y CB 0.918 39.133 38.460 -0.408 0.000 1.178 11 Y HN -0.651 7.410 8.280 -0.128 0.143 0.810 12 M N -0.532 119.020 119.600 -0.080 0.000 2.250 12 M HA -0.019 4.710 4.480 0.090 -0.196 0.325 12 M C -0.206 176.202 176.300 0.181 0.000 1.084 12 M CA 1.413 56.739 55.300 0.045 0.000 1.161 12 M CB 1.067 33.675 32.600 0.013 0.000 1.481 12 M HN 0.314 8.366 8.290 -0.397 0.000 0.449 13 V N 4.305 124.314 119.914 0.159 0.000 2.357 13 V HA 0.210 4.439 4.120 0.182 0.000 0.284 13 V C -1.432 174.756 176.094 0.156 0.000 1.018 13 V CA -1.057 61.337 62.300 0.156 0.000 0.841 13 V CB 1.577 33.461 31.823 0.102 0.000 0.991 13 V HN 0.148 8.419 8.190 0.134 0.000 0.437 14 I N 8.345 129.018 120.570 0.172 0.000 2.471 14 I HA -0.057 4.342 4.170 0.142 -0.144 0.294 14 I C 1.150 177.336 176.117 0.116 0.000 1.123 14 I CA 0.295 61.681 61.300 0.143 0.000 1.336 14 I CB -0.895 37.188 38.000 0.139 0.000 1.430 14 I HN 0.667 8.993 8.210 0.193 0.000 0.533 15 G N 8.447 117.310 108.800 0.105 0.000 2.422 15 G HA2 -0.153 3.858 3.960 0.086 0.000 0.218 15 G HA3 -0.153 3.860 3.960 0.090 0.000 0.218 15 G C -0.841 174.125 174.900 0.109 0.000 1.140 15 G CA 0.839 45.996 45.100 0.095 0.000 0.775 15 G HN 0.137 8.489 8.290 0.104 0.000 0.545 16 L N -2.478 118.818 121.223 0.122 0.000 2.731 16 L HA 0.163 4.591 4.340 0.147 0.000 0.256 16 L C -3.073 173.884 176.870 0.143 0.000 0.947 16 L CA 0.577 55.507 54.840 0.150 0.000 0.914 16 L CB 2.882 45.061 42.059 0.200 0.000 1.470 16 L HN -0.976 7.305 8.230 0.112 0.017 0.421 17 A N 4.290 127.210 122.820 0.166 0.000 2.328 17 A HA 0.521 5.071 4.320 0.163 -0.133 0.318 17 A C -2.197 175.494 177.584 0.179 0.000 1.347 17 A CA -1.316 50.841 52.037 0.199 0.000 0.842 17 A CB 0.919 20.079 19.000 0.267 0.000 1.148 17 A HN 0.546 8.800 8.150 0.172 0.000 0.499 18 R N 5.372 125.929 120.500 0.094 0.000 2.338 18 R HA 0.788 5.336 4.340 0.041 -0.184 0.317 18 R C -1.338 174.995 176.300 0.056 0.000 0.968 18 R CA -1.956 54.155 56.100 0.020 0.000 0.849 18 R CB 3.012 33.230 30.300 -0.138 0.000 1.128 18 R HN 0.194 8.484 8.270 0.035 0.000 0.448 19 I N 6.473 127.098 120.570 0.091 0.000 2.331 19 I HA 0.172 4.596 4.170 0.180 -0.145 0.292 19 I C -2.008 174.125 176.117 0.027 0.000 0.998 19 I CA -0.066 61.307 61.300 0.123 0.000 1.267 19 I CB 1.217 39.319 38.000 0.169 0.000 1.386 19 I HN 0.367 8.624 8.210 0.078 0.000 0.476 20 D N 6.676 127.078 120.400 0.004 0.000 2.688 20 D HA 0.441 5.316 4.640 -0.068 -0.275 0.210 20 D C -0.175 176.085 176.300 -0.068 0.000 1.333 20 D CA -0.290 53.672 54.000 -0.063 0.000 0.920 20 D CB 3.059 43.801 40.800 -0.097 0.000 1.554 20 D HN 0.819 9.099 8.370 0.032 0.110 0.579 21 D N 6.761 127.119 120.400 -0.071 0.000 2.384 21 D HA -0.182 4.439 4.640 -0.031 0.000 0.222 21 D C 0.366 176.615 176.300 -0.086 0.000 0.976 21 D CA 1.712 55.677 54.000 -0.058 0.000 0.915 21 D CB 0.368 41.138 40.800 -0.049 0.000 0.896 21 D HN -0.018 8.310 8.370 -0.070 0.000 0.523 22 R N -4.237 116.172 120.500 -0.152 0.000 2.362 22 R HA 0.020 4.303 4.340 -0.096 0.000 0.227 22 R C 0.498 176.759 176.300 -0.066 0.000 0.905 22 R CA -0.656 55.354 56.100 -0.150 0.000 1.067 22 R CB 0.644 30.747 30.300 -0.328 0.000 1.078 22 R HN -0.167 8.331 8.270 -0.203 -0.349 0.516 23 L N -3.577 117.614 121.223 -0.053 0.000 4.565 23 L HA -0.557 3.759 4.340 -0.039 0.000 0.053 23 L C -0.693 176.216 176.870 0.065 0.000 3.654 23 L CA 2.862 57.693 54.840 -0.015 0.000 1.224 23 L CB -1.722 40.324 42.059 -0.023 0.000 3.186 23 L HN -0.049 7.959 8.230 -0.077 0.175 0.916 24 I N 0.129 120.739 120.570 0.067 0.000 2.321 24 I HA 0.048 4.260 4.170 0.070 0.000 0.291 24 I C -1.720 174.495 176.117 0.165 0.000 0.998 24 I CA -0.372 60.978 61.300 0.083 0.000 1.227 24 I CB 0.483 38.492 38.000 0.015 0.000 1.368 24 I HN -0.448 7.781 8.210 0.032 0.000 0.466 25 H N 3.412 122.455 119.070 -0.045 0.000 3.038 25 H HA 0.239 4.782 4.556 -0.021 0.000 0.362 25 H C -0.366 174.952 175.328 -0.017 0.000 1.167 25 H CA -1.497 54.533 56.048 -0.029 0.000 1.197 25 H CB 2.090 31.832 29.762 -0.033 0.000 1.840 25 H HN 0.142 8.374 8.280 -0.080 0.000 0.540 26 G N 1.687 110.457 108.800 -0.050 0.000 2.578 26 G HA2 -0.471 3.474 3.960 -0.025 0.000 0.284 26 G HA3 -0.471 3.430 3.960 -0.098 0.000 0.284 26 G C 0.397 175.230 174.900 -0.111 0.000 1.283 26 G CA 0.792 45.843 45.100 -0.081 0.000 0.944 26 G HN 0.307 8.619 8.290 0.037 0.000 0.558 27 Q N 0.766 120.517 119.800 -0.083 0.000 2.280 27 Q HA -0.030 4.291 4.340 -0.032 0.000 0.202 27 Q C 1.734 177.716 176.000 -0.031 0.000 0.903 27 Q CA 0.027 55.807 55.803 -0.038 0.000 0.948 27 Q CB 0.100 28.838 28.738 -0.000 0.000 1.058 27 Q HN 0.257 8.488 8.270 -0.066 0.000 0.493 28 V N 2.255 122.070 119.914 -0.166 0.000 2.343 28 V HA -0.599 3.574 4.120 0.088 0.000 0.247 28 V C 1.170 177.227 176.094 -0.062 0.000 1.051 28 V CA 5.228 67.427 62.300 -0.169 0.000 1.036 28 V CB -0.187 31.242 31.823 -0.656 0.000 0.654 28 V HN -0.407 7.511 8.190 -0.291 0.098 0.451 29 A N -2.809 119.938 122.820 -0.121 0.000 1.968 29 A HA -0.266 4.049 4.320 -0.008 0.000 0.217 29 A C 1.760 179.381 177.584 0.062 0.000 1.169 29 A CA 3.133 55.158 52.037 -0.020 0.000 0.638 29 A CB -0.593 18.381 19.000 -0.042 0.000 0.812 29 A HN 0.015 8.041 8.150 -0.205 0.000 0.446 30 T N 1.002 115.581 114.554 0.041 0.000 2.701 30 T HA -0.434 3.940 4.350 0.039 0.000 0.263 30 T C 2.265 177.014 174.700 0.082 0.000 1.040 30 T CA 4.978 67.107 62.100 0.048 0.000 1.147 30 T CB -0.145 68.737 68.868 0.023 0.000 0.865 30 T HN -0.236 7.905 8.240 0.004 0.101 0.426 31 R N 0.841 121.409 120.500 0.115 0.000 2.081 31 R HA -0.335 4.026 4.340 0.035 0.000 0.235 31 R C 2.391 178.748 176.300 0.096 0.000 1.131 31 R CA 3.667 59.822 56.100 0.092 0.000 0.960 31 R CB -0.125 30.237 30.300 0.103 0.000 0.856 31 R HN 0.256 8.482 8.270 0.111 0.112 0.436 32 W N -2.279 119.006 121.300 -0.025 0.000 2.402 32 W HA -0.003 4.653 4.660 -0.005 0.000 0.286 32 W C 2.465 178.980 176.519 -0.007 0.000 1.221 32 W CA 3.230 60.568 57.345 -0.011 0.000 1.257 32 W CB -0.584 28.870 29.460 -0.010 0.000 1.120 32 W HN -0.007 8.506 8.180 0.555 0.000 0.551 33 T N 3.035 117.710 114.554 0.201 0.000 2.737 33 T HA -0.291 4.133 4.350 0.122 0.000 0.265 33 T C 1.882 176.620 174.700 0.063 0.000 1.038 33 T CA 4.289 66.457 62.100 0.112 0.000 1.144 33 T CB -0.597 68.317 68.868 0.077 0.000 0.866 33 T HN -0.214 8.046 8.240 0.205 0.103 0.434 34 K N 1.863 122.287 120.400 0.041 0.000 2.057 34 K HA -0.294 4.035 4.320 0.015 0.000 0.206 34 K C 3.010 179.602 176.600 -0.013 0.000 1.050 34 K CA 3.256 59.549 56.287 0.011 0.000 0.935 34 K CB -0.162 32.338 32.500 0.001 0.000 0.715 34 K HN -0.527 7.754 8.250 0.051 0.000 0.439 35 E N -0.803 119.370 120.200 -0.045 0.000 2.106 35 E HA -0.197 4.105 4.350 -0.079 0.000 0.192 35 E C 1.760 178.325 176.600 -0.060 0.000 0.984 35 E CA 2.602 58.946 56.400 -0.093 0.000 0.806 35 E CB 0.247 29.818 29.700 -0.214 0.000 0.750 35 E HN -0.288 8.046 8.360 -0.043 0.000 0.458 36 T N -5.321 109.224 114.554 -0.015 0.000 3.148 36 T HA -0.078 4.277 4.350 0.009 0.000 0.253 36 T C -0.113 174.608 174.700 0.035 0.000 1.134 36 T CA 0.117 62.235 62.100 0.029 0.000 1.051 36 T CB -0.144 68.786 68.868 0.104 0.000 0.959 36 T HN -0.096 8.036 8.240 0.006 0.112 0.525 37 N N -0.355 118.360 118.700 0.024 0.000 2.725 37 N HA -0.417 4.336 4.740 0.021 0.000 0.251 37 N C -1.733 173.802 175.510 0.041 0.000 1.031 37 N CA 1.380 54.446 53.050 0.026 0.000 0.720 37 N CB -1.223 37.276 38.487 0.019 0.000 0.930 37 N HN -0.532 7.646 8.380 0.012 0.210 0.543 38 V N -1.317 118.627 119.914 0.051 0.000 2.435 38 V HA 0.117 4.273 4.120 0.060 0.000 0.290 38 V C -0.316 175.809 176.094 0.051 0.000 1.030 38 V CA -1.297 61.038 62.300 0.059 0.000 0.881 38 V CB 0.571 32.436 31.823 0.071 0.000 0.983 38 V HN -0.023 8.201 8.190 0.052 -0.003 0.445 39 S N 3.365 119.098 115.700 0.055 0.000 2.540 39 S HA 0.089 4.584 4.470 0.042 0.000 0.222 39 S C -0.290 174.347 174.600 0.063 0.000 1.008 39 S CA 0.168 58.400 58.200 0.053 0.000 0.939 39 S CB 1.996 65.229 63.200 0.055 0.000 0.865 39 S HN 0.251 8.598 8.310 0.062 0.000 0.499 40 R N 0.426 120.969 120.500 0.072 0.000 2.673 40 R HA 0.611 5.141 4.340 0.090 -0.135 0.281 40 R C -2.685 173.655 176.300 0.066 0.000 0.991 40 R CA -0.286 55.870 56.100 0.093 0.000 0.896 40 R CB 4.221 34.599 30.300 0.131 0.000 1.201 40 R HN -0.830 7.429 8.270 0.068 0.052 0.457 41 I N 2.518 123.121 120.570 0.056 0.000 2.499 41 I HA 0.346 4.643 4.170 0.008 -0.122 0.288 41 I C -1.989 174.144 176.117 0.027 0.000 1.048 41 I CA -0.728 60.581 61.300 0.014 0.000 1.062 41 I CB 3.932 41.919 38.000 -0.021 0.000 1.238 41 I HN 0.701 8.946 8.210 0.059 0.000 0.426 42 I N 6.616 127.177 120.570 -0.015 0.000 2.406 42 I HA 0.299 4.632 4.170 0.068 -0.122 0.290 42 I C -1.579 174.467 176.117 -0.117 0.000 0.999 42 I CA -1.153 60.136 61.300 -0.019 0.000 1.124 42 I CB 2.775 40.746 38.000 -0.048 0.000 1.289 42 I HN 0.409 8.590 8.210 -0.049 0.000 0.441 43 V N 7.580 127.443 119.914 -0.085 0.000 2.407 43 V HA 0.095 4.084 4.120 -0.217 0.000 0.278 43 V C -1.425 174.606 176.094 -0.104 0.000 1.037 43 V CA -0.512 61.710 62.300 -0.131 0.000 0.900 43 V CB 1.720 33.497 31.823 -0.076 0.000 0.983 43 V HN 0.959 9.015 8.190 -0.023 0.120 0.459 44 V N 8.123 127.951 119.914 -0.144 0.000 2.293 44 V HA 0.647 5.000 4.120 0.016 -0.223 0.275 44 V C -1.440 174.695 176.094 0.069 0.000 1.021 44 V CA -0.860 61.444 62.300 0.007 0.000 0.815 44 V CB 0.568 32.483 31.823 0.153 0.000 1.025 44 V HN 0.002 8.025 8.190 -0.278 0.000 0.448 45 S N 5.000 120.725 115.700 0.042 0.000 2.590 45 S HA 0.281 4.786 4.470 0.059 0.000 0.286 45 S C -1.105 173.508 174.600 0.022 0.000 1.147 45 S CA -0.802 57.422 58.200 0.040 0.000 0.963 45 S CB 1.753 64.968 63.200 0.024 0.000 1.124 45 S HN -0.115 8.211 8.310 0.026 0.000 0.458 46 D N 8.403 128.815 120.400 0.019 0.000 2.149 46 D HA -0.227 4.419 4.640 0.010 0.000 0.201 46 D C 1.663 177.966 176.300 0.005 0.000 0.972 46 D CA 3.027 57.033 54.000 0.010 0.000 0.835 46 D CB -0.037 40.766 40.800 0.006 0.000 0.966 46 D HN 0.657 9.041 8.370 0.022 0.000 0.476 47 E N -0.909 119.293 120.200 0.003 0.000 2.072 47 E HA -0.267 4.082 4.350 -0.002 0.000 0.191 47 E C 1.518 178.118 176.600 -0.001 0.000 0.985 47 E CA 2.339 58.738 56.400 -0.001 0.000 0.801 47 E CB -0.085 29.613 29.700 -0.003 0.000 0.750 47 E HN -0.338 8.025 8.360 0.005 0.000 0.452 48 V N -1.288 118.625 119.914 -0.000 0.000 2.379 48 V HA -0.294 3.823 4.120 -0.004 0.000 0.245 48 V C 1.918 178.011 176.094 -0.000 0.000 1.044 48 V CA 3.222 65.520 62.300 -0.003 0.000 1.036 48 V CB 0.077 31.896 31.823 -0.006 0.000 0.664 48 V HN -0.822 7.369 8.190 0.002 0.000 0.453 49 A N -0.158 122.664 122.820 0.003 0.000 2.024 49 A HA -0.287 4.036 4.320 0.005 0.000 0.220 49 A C 0.415 178.001 177.584 0.004 0.000 1.164 49 A CA 2.496 54.536 52.037 0.005 0.000 0.643 49 A CB -0.636 18.369 19.000 0.008 0.000 0.806 49 A HN -0.275 7.878 8.150 0.004 0.000 0.451 50 A N -4.692 118.129 122.820 0.002 0.000 2.208 50 A HA 0.059 4.381 4.320 0.002 0.000 0.209 50 A C -0.549 177.035 177.584 0.001 0.000 1.161 50 A CA 0.026 52.064 52.037 0.002 0.000 0.782 50 A CB 0.348 19.348 19.000 0.000 0.000 0.816 50 A HN -0.643 7.367 8.150 0.002 0.141 0.477 51 D N -0.332 120.068 120.400 0.000 0.000 2.467 51 D HA 0.267 4.907 4.640 -0.001 0.000 0.220 51 D C 0.306 176.606 176.300 -0.000 0.000 1.103 51 D CA -1.408 52.591 54.000 -0.001 0.000 0.886 51 D CB -0.062 40.737 40.800 -0.002 0.000 1.025 51 D HN -0.156 7.997 8.370 0.000 0.217 0.514 52 T N 3.513 118.068 114.554 0.001 0.000 2.867 52 T HA -0.327 4.024 4.350 0.003 0.000 0.268 52 T C 1.551 176.251 174.700 0.000 0.000 1.057 52 T CA 3.129 65.230 62.100 0.002 0.000 1.136 52 T CB 0.008 68.878 68.868 0.003 0.000 0.874 52 T HN -0.031 8.210 8.240 0.001 0.000 0.466 53 V N 1.817 121.731 119.914 -0.000 0.000 2.307 53 V HA -0.360 3.759 4.120 -0.001 0.000 0.245 53 V C 1.310 177.402 176.094 -0.003 0.000 1.045 53 V CA 3.799 66.099 62.300 -0.001 0.000 1.024 53 V CB -0.569 31.254 31.823 -0.001 0.000 0.651 53 V HN -0.338 7.966 8.190 -0.000 -0.115 0.449 54 R N -1.141 119.357 120.500 -0.003 0.000 2.081 54 R HA -0.366 3.971 4.340 -0.005 0.000 0.235 54 R C 1.745 178.041 176.300 -0.007 0.000 1.131 54 R CA 3.343 59.440 56.100 -0.005 0.000 0.960 54 R CB -0.201 30.095 30.300 -0.006 0.000 0.856 54 R HN -0.721 7.917 8.270 -0.003 -0.370 0.436 55 K N -1.399 118.997 120.400 -0.006 0.000 2.063 55 K HA -0.311 4.002 4.320 -0.011 0.000 0.208 55 K C 2.289 178.883 176.600 -0.009 0.000 1.048 55 K CA 3.454 59.737 56.287 -0.007 0.000 0.928 55 K CB -0.341 32.159 32.500 -0.001 0.000 0.713 55 K HN -0.347 7.901 8.250 -0.004 0.000 0.442 56 T N 2.570 117.121 114.554 -0.006 0.000 2.708 56 T HA -0.297 4.049 4.350 -0.007 0.000 0.266 56 T C 2.075 176.769 174.700 -0.010 0.000 1.037 56 T CA 5.163 67.260 62.100 -0.006 0.000 1.146 56 T CB -0.164 68.702 68.868 -0.003 0.000 0.865 56 T HN -0.452 7.781 8.240 -0.004 0.005 0.435 57 L N 0.731 121.949 121.223 -0.008 0.000 2.046 57 L HA -0.378 3.957 4.340 -0.008 0.000 0.208 57 L C 2.301 179.162 176.870 -0.014 0.000 1.077 57 L CA 3.378 58.213 54.840 -0.009 0.000 0.747 57 L CB -0.439 41.617 42.059 -0.006 0.000 0.896 57 L HN -0.470 7.756 8.230 -0.007 0.000 0.432 58 L N -2.956 118.257 121.223 -0.017 0.000 2.046 58 L HA -0.341 3.987 4.340 -0.021 0.000 0.208 58 L C 2.409 179.257 176.870 -0.037 0.000 1.077 58 L CA 2.965 57.790 54.840 -0.025 0.000 0.747 58 L CB -0.290 41.753 42.059 -0.027 0.000 0.896 58 L HN 0.229 8.451 8.230 -0.015 0.000 0.432 59 T N -3.487 111.044 114.554 -0.038 0.000 2.867 59 T HA -0.208 4.096 4.350 -0.077 0.000 0.268 59 T C 2.359 177.035 174.700 -0.039 0.000 1.057 59 T CA 2.998 65.067 62.100 -0.051 0.000 1.136 59 T CB -0.099 68.744 68.868 -0.041 0.000 0.874 59 T HN -0.114 8.109 8.240 -0.029 0.000 0.466 60 Q N 0.437 120.222 119.800 -0.025 0.000 2.389 60 Q HA -0.049 4.280 4.340 -0.019 0.000 0.204 60 Q C 1.251 177.240 176.000 -0.018 0.000 0.944 60 Q CA 2.157 57.949 55.803 -0.019 0.000 0.908 60 Q CB 0.471 29.202 28.738 -0.012 0.000 1.002 60 Q HN -0.041 8.114 8.270 -0.022 0.103 0.493 61 V N -8.730 111.172 119.914 -0.021 0.000 3.271 61 V HA 0.298 4.410 4.120 -0.013 0.000 0.327 61 V C -0.876 175.204 176.094 -0.023 0.000 1.389 61 V CA -1.644 60.646 62.300 -0.017 0.000 1.156 61 V CB -0.322 31.494 31.823 -0.012 0.000 1.103 61 V HN -0.667 7.361 8.190 -0.023 0.148 0.453 62 A N 2.658 125.457 122.820 -0.034 0.000 2.522 62 A HA 0.084 4.378 4.320 -0.044 0.000 0.256 62 A C -1.517 176.050 177.584 -0.029 0.000 1.086 62 A CA -1.551 50.461 52.037 -0.043 0.000 0.763 62 A CB -0.858 18.101 19.000 -0.069 0.000 1.024 62 A HN -0.850 7.203 8.150 -0.036 0.075 0.502 63 P HA 0.021 4.436 4.420 -0.008 0.000 0.266 63 P C -2.009 175.285 177.300 -0.009 0.000 1.180 63 P CA -0.967 62.127 63.100 -0.010 0.000 0.765 63 P CB -0.472 31.226 31.700 -0.003 0.000 0.806 64 P HA -0.101 4.316 4.420 -0.004 0.000 0.264 64 P C 0.907 178.209 177.300 0.002 0.000 1.193 64 P CA 0.690 63.789 63.100 -0.002 0.000 0.763 64 P CB 0.297 31.998 31.700 0.001 0.000 0.810 65 G N 2.689 111.491 108.800 0.003 0.000 2.212 65 G HA2 -0.275 3.692 3.960 0.012 0.000 0.266 65 G HA3 -0.275 3.692 3.960 0.011 0.000 0.266 65 G C -0.833 174.074 174.900 0.012 0.000 0.978 65 G CA -0.007 45.099 45.100 0.010 0.000 0.632 65 G HN 0.315 8.606 8.290 0.001 0.000 0.537 66 V N 1.361 121.276 119.914 0.002 0.000 2.459 66 V HA 0.172 4.467 4.120 0.014 -0.167 0.295 66 V C -0.612 175.463 176.094 -0.031 0.000 1.029 66 V CA -1.559 60.740 62.300 -0.001 0.000 0.874 66 V CB 1.882 33.704 31.823 -0.001 0.000 0.985 66 V HN -0.371 7.615 8.190 -0.003 0.202 0.438 67 T N 4.603 119.132 114.554 -0.041 0.000 2.794 67 T HA 0.278 4.535 4.350 -0.155 0.000 0.280 67 T C -1.565 172.965 174.700 -0.283 0.000 0.987 67 T CA -1.380 60.628 62.100 -0.154 0.000 0.993 67 T CB 1.466 70.287 68.868 -0.078 0.000 0.939 67 T HN 0.067 8.308 8.240 0.000 0.000 0.449 68 A N 4.575 127.166 122.820 -0.383 0.000 2.318 68 A HA 0.651 5.022 4.320 -0.212 -0.178 0.324 68 A C -1.139 176.137 177.584 -0.514 0.000 1.170 68 A CA -1.518 50.327 52.037 -0.318 0.000 0.810 68 A CB 2.333 21.237 19.000 -0.160 0.000 1.198 68 A HN 0.358 8.303 8.150 -0.340 0.000 0.484 69 H N 2.213 121.262 119.070 -0.035 0.000 2.731 69 H HA 0.380 4.922 4.556 -0.022 0.000 0.368 69 H C -1.507 173.794 175.328 -0.045 0.000 1.168 69 H CA -1.118 54.909 56.048 -0.036 0.000 1.181 69 H CB 4.014 33.748 29.762 -0.047 0.000 1.743 69 H HN 0.758 9.002 8.280 -0.060 0.000 0.547 70 V N 2.418 122.389 119.914 0.096 0.000 2.443 70 V HA 0.392 4.654 4.120 0.013 -0.134 0.293 70 V C -1.644 174.469 176.094 0.031 0.000 1.021 70 V CA -0.853 61.467 62.300 0.034 0.000 0.848 70 V CB 1.305 33.137 31.823 0.015 0.000 0.998 70 V HN 0.366 8.635 8.190 0.133 0.000 0.424 71 V N 1.890 121.812 119.914 0.014 0.000 3.160 71 V HA 0.594 4.722 4.120 0.013 0.000 0.310 71 V C -2.370 173.733 176.094 0.014 0.000 1.181 71 V CA -3.241 59.065 62.300 0.011 0.000 1.047 71 V CB 3.377 35.198 31.823 -0.002 0.000 1.068 71 V HN 0.840 9.032 8.190 0.004 0.000 0.441 72 D N -1.287 119.123 120.400 0.016 0.000 2.388 72 D HA 0.331 5.029 4.640 0.027 -0.042 0.254 72 D C 1.107 177.427 176.300 0.032 0.000 1.111 72 D CA -1.644 52.370 54.000 0.023 0.000 0.993 72 D CB 1.530 42.339 40.800 0.015 0.000 1.118 72 D HN -0.116 8.261 8.370 0.013 0.000 0.502 73 V N 0.462 120.398 119.914 0.038 0.000 2.287 73 V HA -0.507 3.656 4.120 0.071 0.000 0.248 73 V C 1.412 177.518 176.094 0.021 0.000 1.053 73 V CA 5.700 68.025 62.300 0.040 0.000 1.027 73 V CB -0.110 31.725 31.823 0.020 0.000 0.646 73 V HN -0.330 8.059 8.190 0.034 -0.180 0.447 74 A N -1.781 121.046 122.820 0.011 0.000 1.902 74 A HA -0.325 3.996 4.320 0.002 0.000 0.217 74 A C 1.796 179.386 177.584 0.011 0.000 1.181 74 A CA 2.964 55.005 52.037 0.006 0.000 0.623 74 A CB -0.864 18.137 19.000 0.002 0.000 0.818 74 A HN 0.036 8.192 8.150 0.010 0.000 0.443 75 K N -2.388 118.019 120.400 0.013 0.000 2.155 75 K HA -0.247 4.079 4.320 0.011 0.000 0.203 75 K C 1.877 178.485 176.600 0.013 0.000 1.052 75 K CA 2.543 58.836 56.287 0.011 0.000 0.948 75 K CB -0.117 32.387 32.500 0.007 0.000 0.728 75 K HN -0.760 7.632 8.250 0.013 -0.135 0.448 76 M N 0.874 120.486 119.600 0.021 0.000 2.159 76 M HA -0.311 4.172 4.480 0.005 0.000 0.263 76 M C 1.506 177.836 176.300 0.051 0.000 1.063 76 M CA 2.276 57.594 55.300 0.030 0.000 1.110 76 M CB -0.510 32.124 32.600 0.058 0.000 1.374 76 M HN 0.209 8.514 8.290 0.025 0.000 0.411 77 I N -1.038 119.556 120.570 0.040 0.000 2.286 77 I HA -0.523 3.675 4.170 0.046 0.000 0.248 77 I C 1.156 177.317 176.117 0.072 0.000 1.115 77 I CA 3.215 64.542 61.300 0.045 0.000 1.392 77 I CB -0.196 37.810 38.000 0.011 0.000 1.065 77 I HN -0.461 7.760 8.210 0.029 0.007 0.418 78 R N -1.767 118.759 120.500 0.044 0.000 2.090 78 R HA -0.264 4.094 4.340 0.030 0.000 0.228 78 R C 1.629 177.956 176.300 0.046 0.000 1.110 78 R CA 2.935 59.056 56.100 0.035 0.000 0.973 78 R CB 0.092 30.404 30.300 0.020 0.000 0.869 78 R HN -0.800 7.382 8.270 0.031 0.107 0.440 79 V N -2.573 117.363 119.914 0.037 0.000 2.343 79 V HA -0.350 3.805 4.120 0.058 0.000 0.247 79 V C 1.865 177.983 176.094 0.040 0.000 1.051 79 V CA 3.269 65.575 62.300 0.010 0.000 1.036 79 V CB 0.320 32.075 31.823 -0.113 0.000 0.654 79 V HN -0.177 7.950 8.190 0.028 0.080 0.451 80 Y N -0.254 120.018 120.300 -0.046 0.000 2.293 80 Y HA -0.361 4.192 4.550 0.006 0.000 0.291 80 Y C 0.692 176.560 175.900 -0.053 0.000 1.137 80 Y CA 3.040 61.128 58.100 -0.019 0.000 1.202 80 Y CB 0.345 38.796 38.460 -0.014 0.000 0.990 80 Y HN -0.123 8.263 8.280 0.178 0.000 0.537 81 N N -2.068 116.653 118.700 0.035 0.000 2.575 81 N HA -0.166 4.410 4.740 -0.274 0.000 0.192 81 N C -0.744 174.646 175.510 -0.200 0.000 1.200 81 N CA 1.049 54.015 53.050 -0.139 0.000 0.897 81 N CB -0.121 38.340 38.487 -0.044 0.000 0.990 81 N HN -0.577 7.747 8.380 0.119 0.127 0.449 82 N N 0.956 119.595 118.700 -0.103 0.000 2.469 82 N HA 0.438 5.146 4.740 -0.054 0.000 0.253 82 N C -1.419 174.094 175.510 0.004 0.000 0.970 82 N CA -3.258 49.780 53.050 -0.020 0.000 0.940 82 N CB 1.231 39.778 38.487 0.099 0.000 1.128 82 N HN -0.595 7.534 8.380 -0.062 0.214 0.503 83 P HA -0.131 4.438 4.420 0.249 0.000 0.236 83 P C 0.755 178.048 177.300 -0.013 0.000 1.172 83 P CA 0.960 64.136 63.100 0.128 0.000 0.759 83 P CB -0.329 31.485 31.700 0.190 0.000 0.843 84 K N -0.173 120.147 120.400 -0.133 0.000 2.280 84 K HA -0.245 3.926 4.320 -0.248 0.000 0.202 84 K C 0.660 176.945 176.600 -0.526 0.000 1.047 84 K CA 2.379 58.442 56.287 -0.374 0.000 0.942 84 K CB -0.040 32.114 32.500 -0.577 0.000 0.739 84 K HN -0.141 8.249 8.250 -0.090 -0.194 0.457 85 Y N -4.433 115.849 120.300 -0.030 0.000 2.555 85 Y HA 0.018 4.559 4.550 -0.015 0.000 0.259 85 Y C -1.215 174.674 175.900 -0.017 0.000 1.179 85 Y CA -1.854 56.231 58.100 -0.025 0.000 1.230 85 Y CB -0.419 38.020 38.460 -0.034 0.000 1.146 85 Y HN -0.671 7.571 8.280 0.003 0.040 0.526 86 A N 0.422 123.283 122.820 0.068 0.000 2.567 86 A HA -0.303 4.193 4.320 0.055 -0.143 0.240 86 A C 0.853 178.457 177.584 0.033 0.000 1.053 86 A CA 1.530 53.592 52.037 0.043 0.000 0.755 86 A CB -0.618 18.384 19.000 0.004 0.000 0.978 86 A HN -0.111 7.844 8.150 0.019 0.206 0.507 87 G N 5.018 113.839 108.800 0.034 0.000 2.435 87 G HA2 -0.537 3.441 3.960 0.030 0.000 0.245 87 G HA3 -0.537 3.435 3.960 0.020 0.000 0.245 87 G C -0.803 174.133 174.900 0.060 0.000 1.073 87 G CA 0.640 45.760 45.100 0.034 0.000 0.638 87 G HN 0.588 8.897 8.290 0.032 0.000 0.521 88 E N 2.618 122.868 120.200 0.084 0.000 2.502 88 E HA -0.223 4.180 4.350 0.088 0.000 0.261 88 E C -0.529 176.134 176.600 0.105 0.000 0.974 88 E CA 0.609 57.075 56.400 0.109 0.000 0.936 88 E CB 0.568 30.377 29.700 0.182 0.000 0.926 88 E HN -0.404 7.776 8.360 0.085 0.231 0.459 89 R N 4.547 125.101 120.500 0.091 0.000 2.207 89 R HA 0.423 5.020 4.340 0.092 -0.202 0.334 89 R C -0.725 175.626 176.300 0.085 0.000 1.013 89 R CA -0.420 55.731 56.100 0.086 0.000 0.858 89 R CB 0.794 31.137 30.300 0.071 0.000 1.094 89 R HN 0.405 8.725 8.270 0.084 0.000 0.457 90 V N 3.969 123.934 119.914 0.085 0.000 2.680 90 V HA 0.370 4.672 4.120 0.062 -0.145 0.309 90 V C -1.464 174.667 176.094 0.061 0.000 1.052 90 V CA -1.422 60.917 62.300 0.064 0.000 0.908 90 V CB 3.914 35.760 31.823 0.038 0.000 1.001 90 V HN -0.151 8.098 8.190 0.098 0.000 0.431 91 M N 5.809 125.433 119.600 0.040 0.000 2.300 91 M HA 0.566 5.234 4.480 0.056 -0.155 0.348 91 M C -1.874 174.397 176.300 -0.049 0.000 1.151 91 M CA -1.054 54.263 55.300 0.028 0.000 1.046 91 M CB 3.087 35.712 32.600 0.041 0.000 1.647 91 M HN -0.109 8.203 8.290 0.036 0.000 0.451 92 L N 4.661 125.835 121.223 -0.081 0.000 2.282 92 L HA 0.457 4.720 4.340 -0.342 -0.128 0.288 92 L C -1.379 175.159 176.870 -0.553 0.000 1.033 92 L CA -1.136 53.505 54.840 -0.331 0.000 0.807 92 L CB 0.821 42.764 42.059 -0.195 0.000 1.209 92 L HN 0.502 8.731 8.230 -0.001 0.000 0.423 93 L N 1.178 121.979 121.223 -0.703 0.000 2.296 93 L HA 0.750 5.090 4.340 -0.351 -0.211 0.286 93 L C -0.936 175.478 176.870 -0.760 0.000 1.023 93 L CA -1.169 53.355 54.840 -0.527 0.000 0.812 93 L CB 1.442 43.342 42.059 -0.265 0.000 1.223 93 L HN 0.013 7.859 8.230 -0.639 0.000 0.421 94 F N 0.108 120.044 119.950 -0.024 0.000 2.611 94 F HA 0.574 5.083 4.527 -0.030 0.000 0.324 94 F C 0.438 176.217 175.800 -0.035 0.000 1.061 94 F CA -1.719 56.263 58.000 -0.030 0.000 0.954 94 F CB 4.119 43.099 39.000 -0.034 0.000 1.301 94 F HN 0.308 8.554 8.300 -0.091 0.000 0.482 95 T N -3.309 111.352 114.554 0.179 0.000 2.990 95 T HA 0.116 4.493 4.350 0.044 0.000 0.249 95 T C -1.153 173.577 174.700 0.050 0.000 1.039 95 T CA -0.275 61.867 62.100 0.069 0.000 1.036 95 T CB 1.265 70.154 68.868 0.035 0.000 0.994 95 T HN 0.668 9.047 8.240 0.232 0.000 0.489 96 N N -2.712 116.016 118.700 0.046 0.000 2.367 96 N HA 0.218 4.944 4.740 -0.022 0.000 0.278 96 N C -1.738 173.692 175.510 -0.133 0.000 1.117 96 N CA -2.424 50.604 53.050 -0.037 0.000 0.867 96 N CB 0.105 38.558 38.487 -0.056 0.000 1.649 96 N HN -0.917 7.521 8.380 0.097 0.000 0.479 97 P HA -0.127 4.065 4.420 -0.381 0.000 0.228 97 P C 0.685 177.750 177.300 -0.392 0.000 1.151 97 P CA 2.100 64.938 63.100 -0.436 0.000 0.770 97 P CB 0.241 31.376 31.700 -0.941 0.000 0.786 98 T N 0.753 115.134 114.554 -0.288 0.000 2.746 98 T HA -0.324 3.886 4.350 -0.234 0.000 0.267 98 T C 1.342 175.905 174.700 -0.229 0.000 1.039 98 T CA 5.069 67.033 62.100 -0.227 0.000 1.142 98 T CB -0.491 68.284 68.868 -0.156 0.000 0.866 98 T HN 0.061 8.081 8.240 -0.242 0.075 0.444 99 D N 0.690 120.949 120.400 -0.234 0.000 2.264 99 D HA -0.103 4.436 4.640 -0.169 0.000 0.208 99 D C 2.136 178.156 176.300 -0.467 0.000 0.966 99 D CA 3.177 57.028 54.000 -0.248 0.000 0.864 99 D CB -0.304 40.421 40.800 -0.126 0.000 0.933 99 D HN -0.444 8.052 8.370 -0.204 -0.248 0.499 100 V N 0.025 119.565 119.914 -0.624 0.000 2.379 100 V HA -0.407 3.117 4.120 -0.993 0.000 0.245 100 V C 1.437 177.301 176.094 -0.384 0.000 1.044 100 V CA 4.009 65.887 62.300 -0.704 0.000 1.036 100 V CB 0.019 31.473 31.823 -0.615 0.000 0.664 100 V HN -0.984 6.732 8.190 -0.518 0.163 0.453 101 E N 0.032 120.052 120.200 -0.301 0.000 2.110 101 E HA -0.464 3.777 4.350 -0.182 0.000 0.193 101 E C 2.029 178.527 176.600 -0.171 0.000 0.988 101 E CA 3.461 59.738 56.400 -0.205 0.000 0.804 101 E CB -0.205 29.387 29.700 -0.181 0.000 0.745 101 E HN -0.441 7.723 8.360 -0.326 0.000 0.458 102 R N -1.440 118.954 120.500 -0.178 0.000 2.081 102 R HA -0.270 4.006 4.340 -0.106 0.000 0.235 102 R C 2.674 178.900 176.300 -0.125 0.000 1.131 102 R CA 3.308 59.330 56.100 -0.129 0.000 0.960 102 R CB -0.093 30.140 30.300 -0.112 0.000 0.856 102 R HN -0.586 7.545 8.270 -0.211 0.013 0.436 103 L N -0.900 120.227 121.223 -0.160 0.000 2.046 103 L HA -0.322 3.957 4.340 -0.102 0.000 0.208 103 L C 1.856 178.642 176.870 -0.141 0.000 1.077 103 L CA 3.773 58.531 54.840 -0.136 0.000 0.747 103 L CB -0.327 41.647 42.059 -0.141 0.000 0.896 103 L HN -0.534 7.485 8.230 -0.219 0.079 0.432 104 V N 0.576 120.402 119.914 -0.147 0.000 2.295 104 V HA -0.428 3.838 4.120 -0.122 -0.220 0.246 104 V C 3.165 179.204 176.094 -0.091 0.000 1.049 104 V CA 3.779 66.009 62.300 -0.118 0.000 1.024 104 V CB -0.865 30.893 31.823 -0.108 0.000 0.648 104 V HN -0.240 7.773 8.190 -0.171 0.074 0.447 105 E N -0.057 120.091 120.200 -0.087 0.000 2.160 105 E HA -0.284 4.034 4.350 -0.055 0.000 0.195 105 E C 1.720 178.286 176.600 -0.056 0.000 0.991 105 E CA 2.276 58.637 56.400 -0.064 0.000 0.810 105 E CB -0.224 29.438 29.700 -0.064 0.000 0.742 105 E HN 0.085 8.384 8.360 -0.101 0.000 0.466 106 G N -4.485 104.275 108.800 -0.066 0.000 2.848 106 G HA2 -0.086 3.851 3.960 -0.039 0.000 0.208 106 G HA3 -0.086 3.841 3.960 -0.056 0.000 0.208 106 G C 0.009 174.877 174.900 -0.052 0.000 1.152 106 G CA 0.060 45.129 45.100 -0.053 0.000 0.789 106 G HN -0.510 7.599 8.290 -0.081 0.132 0.531 107 G N -0.186 108.578 108.800 -0.061 0.000 2.131 107 G HA2 -0.389 3.552 3.960 -0.032 0.000 0.223 107 G HA3 -0.389 3.559 3.960 -0.019 0.000 0.223 107 G C -0.351 174.489 174.900 -0.099 0.000 0.990 107 G CA -0.255 44.817 45.100 -0.046 0.000 0.671 107 G HN -0.117 7.910 8.290 -0.067 0.223 0.521 108 V N 0.901 120.709 119.914 -0.177 0.000 2.614 108 V HA -0.087 3.694 4.120 -0.564 0.000 0.291 108 V C -0.359 175.611 176.094 -0.207 0.000 1.049 108 V CA 0.219 62.313 62.300 -0.343 0.000 1.038 108 V CB 0.620 32.233 31.823 -0.349 0.000 0.980 108 V HN -0.435 7.634 8.190 -0.146 0.034 0.481 109 K N 7.641 127.926 120.400 -0.192 0.000 2.234 109 K HA 0.218 4.515 4.320 -0.037 0.000 0.277 109 K C -1.334 175.246 176.600 -0.033 0.000 1.038 109 K CA -0.433 55.823 56.287 -0.052 0.000 0.888 109 K CB 0.689 33.210 32.500 0.035 0.000 1.091 109 K HN 0.230 8.289 8.250 -0.318 0.000 0.467 110 I N 5.551 126.110 120.570 -0.018 0.000 2.447 110 I HA 0.224 4.412 4.170 0.029 0.000 0.287 110 I C -0.342 175.790 176.117 0.025 0.000 1.023 110 I CA -0.791 60.514 61.300 0.009 0.000 1.083 110 I CB 2.407 40.401 38.000 -0.009 0.000 1.245 110 I HN 0.312 8.509 8.210 -0.022 0.000 0.434 111 T N 2.313 116.893 114.554 0.044 0.000 3.031 111 T HA 0.036 4.407 4.350 0.036 0.000 0.254 111 T C -0.057 174.673 174.700 0.050 0.000 1.060 111 T CA 0.213 62.339 62.100 0.044 0.000 1.135 111 T CB 0.550 69.447 68.868 0.049 0.000 0.896 111 T HN 0.185 8.458 8.240 0.055 0.000 0.472 112 S N -0.654 115.084 115.700 0.064 0.000 2.547 112 S HA 0.496 5.247 4.470 0.070 -0.240 0.270 112 S C -1.603 173.056 174.600 0.098 0.000 1.150 112 S CA -0.163 58.082 58.200 0.076 0.000 0.850 112 S CB 3.727 66.972 63.200 0.075 0.000 1.118 112 S HN -0.780 7.572 8.310 0.069 0.000 0.461 113 V N 1.483 121.464 119.914 0.112 0.000 2.540 113 V HA 0.147 4.355 4.120 0.147 0.000 0.302 113 V C -2.264 173.923 176.094 0.154 0.000 1.035 113 V CA -1.529 60.857 62.300 0.143 0.000 0.873 113 V CB 3.055 34.971 31.823 0.155 0.000 0.992 113 V HN 0.906 9.160 8.190 0.107 0.000 0.428 114 N N 6.039 124.837 118.700 0.162 0.000 2.408 114 N HA 0.527 5.527 4.740 0.135 -0.179 0.280 114 N C -1.079 174.502 175.510 0.117 0.000 1.002 114 N CA -1.620 51.520 53.050 0.148 0.000 0.907 114 N CB 2.637 41.243 38.487 0.199 0.000 1.161 114 N HN 0.291 8.773 8.380 0.171 0.000 0.488 115 V N 5.531 125.498 119.914 0.090 0.000 2.353 115 V HA 0.139 4.326 4.120 0.111 0.000 0.264 115 V C -0.599 175.504 176.094 0.016 0.000 1.049 115 V CA -0.989 61.352 62.300 0.070 0.000 0.896 115 V CB -1.467 30.370 31.823 0.024 0.000 1.025 115 V HN 0.412 8.648 8.190 0.077 0.000 0.475 116 G N 7.446 116.226 108.800 -0.033 0.000 2.417 116 G HA2 0.094 4.143 3.960 -0.134 0.000 0.212 116 G HA3 0.094 3.947 3.960 -0.179 0.000 0.212 116 G C -1.375 173.502 174.900 -0.038 0.000 1.187 116 G CA 0.704 45.740 45.100 -0.107 0.000 0.804 116 G HN 0.275 8.557 8.290 -0.013 0.000 0.534 117 G N -3.048 105.732 108.800 -0.034 0.000 2.616 117 G HA2 0.517 4.475 3.960 -0.003 0.000 0.294 117 G HA3 0.517 4.438 3.960 -0.065 0.000 0.294 117 G C -2.962 171.920 174.900 -0.029 0.000 1.489 117 G CA 0.439 45.519 45.100 -0.033 0.000 0.836 117 G HN -0.469 7.803 8.290 -0.031 0.000 0.527 118 M N 0.564 120.162 119.600 -0.004 0.000 2.183 118 M HA 0.365 4.837 4.480 -0.014 0.000 0.277 118 M C -2.019 174.292 176.300 0.018 0.000 0.995 118 M CA -0.649 54.655 55.300 0.006 0.000 0.969 118 M CB 4.388 37.011 32.600 0.039 0.000 1.659 118 M HN 0.538 8.833 8.290 0.008 0.000 0.462 119 A N 4.301 127.121 122.820 -0.001 0.000 2.566 119 A HA -0.198 4.151 4.320 0.049 0.000 0.245 119 A C -0.408 177.216 177.584 0.066 0.000 1.056 119 A CA 0.612 52.668 52.037 0.032 0.000 0.757 119 A CB 0.310 19.312 19.000 0.005 0.000 0.979 119 A HN 0.269 8.404 8.150 -0.025 0.000 0.508 120 F N 3.475 123.417 119.950 -0.013 0.000 2.440 120 F HA -0.009 4.517 4.527 -0.002 0.000 0.323 120 F C -0.642 175.155 175.800 -0.005 0.000 1.192 120 F CA 0.164 58.161 58.000 -0.006 0.000 1.252 120 F CB 1.187 40.184 39.000 -0.005 0.000 1.214 120 F HN -0.130 8.324 8.300 0.257 0.000 0.578 121 R N 3.435 123.147 120.500 -1.315 0.000 2.690 121 R HA 0.043 4.297 4.340 -0.144 0.000 0.269 121 R C -2.087 173.713 176.300 -0.833 0.000 1.037 121 R CA -1.218 54.502 56.100 -0.634 0.000 0.877 121 R CB 2.741 32.854 30.300 -0.312 0.000 1.255 121 R HN 0.040 6.712 8.270 -2.664 0.000 0.467 122 Q N 1.667 121.337 119.800 -0.217 0.000 2.337 122 Q HA -0.247 4.125 4.340 0.053 0.000 0.270 122 Q C 0.606 176.523 176.000 -0.137 0.000 1.002 122 Q CA 2.082 57.844 55.803 -0.068 0.000 0.888 122 Q CB 0.084 28.843 28.738 0.034 0.000 1.222 122 Q HN 0.303 8.525 8.270 -0.079 0.000 0.400 123 G N 5.073 113.824 108.800 -0.083 0.000 2.213 123 G HA2 -0.360 3.583 3.960 -0.028 0.000 0.236 123 G HA3 -0.360 3.555 3.960 -0.076 0.000 0.236 123 G C -0.933 173.902 174.900 -0.109 0.000 0.991 123 G CA -0.330 44.727 45.100 -0.072 0.000 0.629 123 G HN 0.499 8.783 8.290 -0.009 0.000 0.517 124 K N 0.243 120.504 120.400 -0.232 0.000 2.139 124 K HA 0.260 4.505 4.320 -0.125 0.000 0.243 124 K C -0.922 175.630 176.600 -0.080 0.000 0.983 124 K CA -0.831 55.323 56.287 -0.221 0.000 0.890 124 K CB 1.680 33.937 32.500 -0.405 0.000 1.090 124 K HN -0.511 7.431 8.250 -0.365 0.089 0.445 125 T N 3.398 117.957 114.554 0.007 0.000 2.824 125 T HA 0.149 4.600 4.350 0.169 0.000 0.280 125 T C -1.416 173.380 174.700 0.161 0.000 0.995 125 T CA -0.314 61.851 62.100 0.109 0.000 1.009 125 T CB 1.720 70.626 68.868 0.063 0.000 0.955 125 T HN -0.126 8.103 8.240 -0.018 0.000 0.452 126 Q N 8.121 128.065 119.800 0.239 0.000 2.296 126 Q HA -0.035 4.459 4.340 0.257 0.000 0.263 126 Q C -0.161 175.897 176.000 0.095 0.000 1.026 126 Q CA 0.742 56.670 55.803 0.207 0.000 0.912 126 Q CB 0.086 28.918 28.738 0.158 0.000 1.198 126 Q HN 0.616 9.036 8.270 0.250 0.000 0.407 127 V N 2.523 122.479 119.914 0.069 0.000 3.125 127 V HA 0.174 4.307 4.120 0.021 0.000 0.249 127 V C -0.764 175.339 176.094 0.014 0.000 1.113 127 V CA 0.161 62.474 62.300 0.023 0.000 1.106 127 V CB 0.981 32.798 31.823 -0.009 0.000 0.768 127 V HN 0.508 8.748 8.190 0.085 0.000 0.468 128 N N -2.167 116.549 118.700 0.027 0.000 3.102 128 N HA 0.129 4.876 4.740 0.011 0.000 0.299 128 N C -0.167 175.359 175.510 0.026 0.000 1.482 128 N CA -0.924 52.137 53.050 0.018 0.000 0.785 128 N CB 2.435 40.929 38.487 0.012 0.000 1.680 128 N HN -0.702 7.706 8.380 0.046 0.000 0.594 129 N N 0.071 118.782 118.700 0.019 0.000 2.272 129 N HA -0.141 4.600 4.740 0.002 0.000 0.185 129 N C -0.479 175.045 175.510 0.022 0.000 1.014 129 N CA 2.216 55.275 53.050 0.014 0.000 0.870 129 N CB 0.120 38.617 38.487 0.016 0.000 0.975 129 N HN 0.294 8.685 8.380 0.019 0.000 0.433 130 A N -6.223 116.619 122.820 0.036 0.000 2.538 130 A HA 0.167 4.522 4.320 0.057 0.000 0.276 130 A C -2.130 175.488 177.584 0.057 0.000 0.908 130 A CA -0.405 51.660 52.037 0.047 0.000 1.042 130 A CB 0.655 19.674 19.000 0.032 0.000 1.218 130 A HN -0.436 7.709 8.150 0.035 0.027 0.517 131 V N 0.072 120.023 119.914 0.062 0.000 2.378 131 V HA 0.221 4.373 4.120 0.052 0.000 0.288 131 V C -1.460 174.684 176.094 0.084 0.000 1.016 131 V CA -0.222 62.111 62.300 0.055 0.000 0.840 131 V CB 2.256 34.092 31.823 0.021 0.000 0.994 131 V HN -0.918 7.192 8.190 0.059 0.116 0.431 132 S N 6.047 121.798 115.700 0.085 0.000 2.532 132 S HA 0.700 5.390 4.470 0.110 -0.154 0.301 132 S C -1.139 173.485 174.600 0.040 0.000 1.083 132 S CA -1.367 56.877 58.200 0.073 0.000 1.025 132 S CB 2.616 65.825 63.200 0.015 0.000 1.056 132 S HN 0.231 8.583 8.310 0.070 0.000 0.494 133 V N -2.291 117.642 119.914 0.032 0.000 2.760 133 V HA 0.538 4.856 4.120 0.086 -0.146 0.309 133 V C -1.875 174.229 176.094 0.016 0.000 1.077 133 V CA -2.927 59.411 62.300 0.062 0.000 0.910 133 V CB 3.702 35.589 31.823 0.106 0.000 1.008 133 V HN 0.296 8.504 8.190 0.029 0.000 0.424 134 D N 3.537 123.943 120.400 0.009 0.000 2.440 134 D HA 0.307 4.929 4.640 -0.029 0.000 0.258 134 D C 0.868 177.171 176.300 0.005 0.000 1.092 134 D CA -2.293 51.696 54.000 -0.018 0.000 1.016 134 D CB 2.453 43.227 40.800 -0.044 0.000 1.141 134 D HN -0.649 7.904 8.370 0.027 -0.167 0.552 135 E N -0.740 119.457 120.200 -0.005 0.000 2.267 135 E HA -0.439 3.920 4.350 0.015 0.000 0.197 135 E C 2.148 178.746 176.600 -0.004 0.000 0.998 135 E CA 3.811 60.212 56.400 0.002 0.000 0.830 135 E CB -0.028 29.668 29.700 -0.006 0.000 0.751 135 E HN 0.622 8.973 8.360 -0.015 0.000 0.491 136 K N -0.771 119.617 120.400 -0.020 0.000 2.076 136 K HA -0.196 4.099 4.320 -0.042 0.000 0.204 136 K C 1.385 177.950 176.600 -0.058 0.000 1.051 136 K CA 2.988 59.250 56.287 -0.042 0.000 0.949 136 K CB -0.055 32.413 32.500 -0.052 0.000 0.726 136 K HN -0.032 8.163 8.250 -0.023 0.042 0.443 137 D N 0.447 120.826 120.400 -0.035 0.000 2.117 137 D HA -0.213 4.309 4.640 -0.197 0.000 0.197 137 D C 2.488 178.823 176.300 0.058 0.000 0.987 137 D CA 3.476 57.447 54.000 -0.049 0.000 0.829 137 D CB -0.185 40.666 40.800 0.086 0.000 0.961 137 D HN 0.179 9.052 8.370 -0.016 -0.512 0.460 138 I N -0.270 120.392 120.570 0.153 0.000 2.179 138 I HA -0.564 3.865 4.170 0.430 0.000 0.242 138 I C 1.586 177.778 176.117 0.124 0.000 1.088 138 I CA 4.432 65.865 61.300 0.222 0.000 1.357 138 I CB -0.069 38.002 38.000 0.118 0.000 1.051 138 I HN 0.143 8.412 8.210 0.099 0.000 0.409 139 E N -0.659 119.560 120.200 0.031 0.000 2.118 139 E HA -0.445 3.914 4.350 0.016 0.000 0.195 139 E C 2.235 178.807 176.600 -0.047 0.000 0.992 139 E CA 3.320 59.717 56.400 -0.005 0.000 0.804 139 E CB -0.228 29.455 29.700 -0.027 0.000 0.741 139 E HN -0.610 7.761 8.360 0.019 0.000 0.458 140 A N -0.385 122.353 122.820 -0.137 0.000 1.898 140 A HA -0.142 4.073 4.320 -0.174 0.000 0.216 140 A C 2.070 179.520 177.584 -0.222 0.000 1.181 140 A CA 2.832 54.723 52.037 -0.244 0.000 0.620 140 A CB -0.389 18.361 19.000 -0.417 0.000 0.819 140 A HN -0.514 7.454 8.150 -0.150 0.092 0.442 141 F N -2.237 117.692 119.950 -0.035 0.000 2.134 141 F HA -0.373 4.136 4.527 -0.030 0.000 0.299 141 F C 2.118 177.905 175.800 -0.021 0.000 1.097 141 F CA 3.569 61.553 58.000 -0.026 0.000 1.264 141 F CB -0.480 38.510 39.000 -0.017 0.000 1.001 141 F HN -0.452 7.733 8.300 -0.192 0.000 0.479 142 K N -0.547 119.948 120.400 0.160 0.000 2.097 142 K HA -0.311 4.064 4.320 0.091 0.000 0.206 142 K C 2.445 179.072 176.600 0.044 0.000 1.049 142 K CA 3.369 59.707 56.287 0.085 0.000 0.933 142 K CB -0.263 32.271 32.500 0.056 0.000 0.717 142 K HN -0.009 8.333 8.250 0.155 0.000 0.442 143 K N -0.495 119.913 120.400 0.014 0.000 2.057 143 K HA -0.271 4.047 4.320 -0.004 0.000 0.206 143 K C 2.634 179.231 176.600 -0.004 0.000 1.050 143 K CA 3.092 59.374 56.287 -0.009 0.000 0.935 143 K CB -0.115 32.362 32.500 -0.039 0.000 0.715 143 K HN -0.618 7.634 8.250 0.004 0.000 0.439 144 L N -1.291 119.932 121.223 0.000 0.000 2.046 144 L HA -0.467 3.865 4.340 -0.013 0.000 0.208 144 L C 1.890 178.780 176.870 0.033 0.000 1.077 144 L CA 3.117 57.962 54.840 0.009 0.000 0.747 144 L CB -0.525 41.550 42.059 0.027 0.000 0.896 144 L HN -0.314 7.914 8.230 -0.003 0.000 0.432 145 N N -0.340 118.393 118.700 0.055 0.000 2.120 145 N HA -0.258 4.713 4.740 0.046 -0.203 0.188 145 N C 2.527 178.054 175.510 0.028 0.000 1.024 145 N CA 2.768 55.846 53.050 0.047 0.000 0.852 145 N CB -0.233 38.286 38.487 0.053 0.000 1.003 145 N HN -0.193 8.232 8.380 0.075 0.000 0.424 146 A N 0.100 122.933 122.820 0.022 0.000 2.070 146 A HA -0.073 4.255 4.320 0.014 0.000 0.220 146 A C 1.256 178.845 177.584 0.009 0.000 1.159 146 A CA 2.207 54.252 52.037 0.013 0.000 0.656 146 A CB -0.431 18.574 19.000 0.007 0.000 0.800 146 A HN 0.019 8.104 8.150 0.025 0.080 0.453 147 R N -3.204 117.300 120.500 0.007 0.000 2.320 147 R HA 0.025 4.366 4.340 0.002 0.000 0.211 147 R C 0.328 176.634 176.300 0.010 0.000 0.931 147 R CA -0.717 55.385 56.100 0.004 0.000 1.071 147 R CB 0.152 30.450 30.300 -0.004 0.000 1.025 147 R HN -0.665 7.447 8.270 0.009 0.163 0.495 148 G N -1.319 107.489 108.800 0.015 0.000 2.143 148 G HA2 -0.300 3.671 3.960 0.018 0.000 0.249 148 G HA3 -0.300 3.669 3.960 0.016 0.000 0.249 148 G C -0.448 174.466 174.900 0.023 0.000 0.981 148 G CA 0.018 45.128 45.100 0.018 0.000 0.665 148 G HN -0.075 8.023 8.290 0.016 0.202 0.528 149 I N 0.926 121.511 120.570 0.026 0.000 2.428 149 I HA -0.166 4.146 4.170 0.032 -0.123 0.289 149 I C -0.631 175.513 176.117 0.045 0.000 1.019 149 I CA 0.319 61.639 61.300 0.034 0.000 1.351 149 I CB 0.659 38.677 38.000 0.030 0.000 1.412 149 I HN -0.439 7.739 8.210 0.023 0.047 0.513 150 E N 7.191 127.420 120.200 0.047 0.000 2.331 150 E HA 0.106 4.480 4.350 0.041 0.000 0.272 150 E C -1.588 175.051 176.600 0.065 0.000 1.036 150 E CA -0.309 56.120 56.400 0.049 0.000 0.864 150 E CB 1.602 31.328 29.700 0.044 0.000 1.035 150 E HN 0.004 8.392 8.360 0.046 0.000 0.408 151 L N 3.893 125.149 121.223 0.054 0.000 2.342 151 L HA 0.532 5.084 4.340 0.092 -0.156 0.276 151 L C -0.868 176.008 176.870 0.010 0.000 0.997 151 L CA -1.098 53.774 54.840 0.054 0.000 0.838 151 L CB 1.436 43.523 42.059 0.047 0.000 1.224 151 L HN 0.395 8.648 8.230 0.038 0.000 0.416 152 E N 4.143 124.362 120.200 0.032 0.000 2.199 152 E HA 0.688 5.177 4.350 0.004 -0.136 0.269 152 E C -1.529 175.082 176.600 0.019 0.000 0.899 152 E CA -1.560 54.856 56.400 0.026 0.000 0.772 152 E CB 3.908 33.645 29.700 0.062 0.000 1.155 152 E HN 0.370 8.768 8.360 0.065 0.000 0.408 153 V N 3.461 123.374 119.914 -0.001 0.000 2.384 153 V HA 0.155 4.276 4.120 0.002 0.000 0.287 153 V C -1.863 174.259 176.094 0.048 0.000 1.020 153 V CA -0.563 61.736 62.300 -0.002 0.000 0.850 153 V CB 0.925 32.715 31.823 -0.054 0.000 0.987 153 V HN 0.959 9.034 8.190 -0.007 0.111 0.436 154 R N 4.650 125.202 120.500 0.087 0.000 2.579 154 R HA 0.463 4.863 4.340 0.100 0.000 0.260 154 R C -1.393 175.007 176.300 0.166 0.000 1.103 154 R CA -0.350 55.832 56.100 0.136 0.000 0.942 154 R CB 2.302 32.716 30.300 0.189 0.000 1.251 154 R HN -0.022 8.294 8.270 0.077 0.000 0.450 155 K N 3.288 123.781 120.400 0.155 0.000 2.067 155 K HA -0.095 4.439 4.320 0.090 -0.159 0.203 155 K C -1.175 175.605 176.600 0.301 0.000 1.048 155 K CA 2.439 58.817 56.287 0.152 0.000 0.954 155 K CB 0.652 33.222 32.500 0.118 0.000 0.737 155 K HN 0.614 8.943 8.250 0.131 0.000 0.444 156 V N -8.903 111.227 119.914 0.359 0.000 2.914 156 V HA 0.198 4.874 4.120 0.925 0.000 0.314 156 V C 1.073 177.336 176.094 0.282 0.000 1.084 156 V CA -2.764 59.830 62.300 0.491 0.000 0.963 156 V CB 3.661 35.640 31.823 0.260 0.000 1.025 156 V HN -0.743 7.595 8.190 0.247 0.000 0.432 157 S N 2.336 117.996 115.700 -0.067 0.000 2.474 157 S HA -0.159 4.194 4.470 -0.196 0.000 0.235 157 S C 0.108 174.634 174.600 -0.122 0.000 0.997 157 S CA 2.940 60.966 58.200 -0.290 0.000 0.949 157 S CB -0.265 62.543 63.200 -0.654 0.000 0.766 157 S HN 0.494 8.660 8.310 -0.240 0.000 0.517 158 T N -5.373 109.145 114.554 -0.058 0.000 3.100 158 T HA 0.027 4.346 4.350 -0.052 0.000 0.253 158 T C -0.171 174.532 174.700 0.004 0.000 1.118 158 T CA -0.289 61.792 62.100 -0.032 0.000 1.058 158 T CB 0.033 68.889 68.868 -0.019 0.000 0.953 158 T HN -0.448 7.722 8.240 -0.029 0.052 0.515 159 D N 3.807 124.228 120.400 0.035 0.000 2.253 159 D HA 0.278 4.938 4.640 0.032 0.000 0.249 159 D C -2.051 174.271 176.300 0.036 0.000 1.049 159 D CA -1.745 52.281 54.000 0.044 0.000 0.929 159 D CB 0.578 41.422 40.800 0.073 0.000 1.176 159 D HN -0.566 7.655 8.370 0.055 0.182 0.437 160 P HA -0.046 4.382 4.420 0.014 0.000 0.266 160 P C -1.606 175.713 177.300 0.031 0.000 1.195 160 P CA 0.005 63.117 63.100 0.021 0.000 0.768 160 P CB 0.592 32.301 31.700 0.016 0.000 0.838 161 K N 0.891 121.307 120.400 0.028 0.000 2.276 161 K HA -0.025 4.326 4.320 0.052 0.000 0.283 161 K C -0.140 176.473 176.600 0.022 0.000 1.044 161 K CA -0.533 55.776 56.287 0.035 0.000 0.944 161 K CB 1.024 33.544 32.500 0.035 0.000 1.012 161 K HN -0.095 8.166 8.250 0.019 0.000 0.472 162 L N 3.297 124.531 121.223 0.018 0.000 2.330 162 L HA 0.368 4.709 4.340 0.001 0.000 0.271 162 L C -0.873 175.990 176.870 -0.012 0.000 1.013 162 L CA -1.541 53.300 54.840 0.001 0.000 0.816 162 L CB 3.342 45.398 42.059 -0.005 0.000 1.287 162 L HN 0.117 8.363 8.230 0.026 0.000 0.435 163 K N 0.623 121.011 120.400 -0.020 0.000 2.201 163 K HA 0.234 4.669 4.320 -0.026 -0.130 0.278 163 K C 0.584 177.143 176.600 -0.069 0.000 1.027 163 K CA -0.542 55.725 56.287 -0.032 0.000 0.909 163 K CB 0.841 33.329 32.500 -0.019 0.000 1.062 163 K HN 0.461 8.701 8.250 -0.016 0.000 0.465 164 M N 6.943 126.475 119.600 -0.113 0.000 2.108 164 M HA -0.404 3.939 4.480 -0.228 0.000 0.261 164 M C 1.320 177.527 176.300 -0.155 0.000 1.066 164 M CA 3.894 59.063 55.300 -0.217 0.000 1.107 164 M CB 0.221 32.582 32.600 -0.399 0.000 1.356 164 M HN 0.143 8.376 8.290 -0.094 0.000 0.406 165 M N -2.672 116.873 119.600 -0.091 0.000 2.117 165 M HA -0.372 4.082 4.480 -0.042 0.000 0.262 165 M C 2.252 178.529 176.300 -0.038 0.000 1.065 165 M CA 3.008 58.280 55.300 -0.046 0.000 1.114 165 M CB -1.568 31.022 32.600 -0.016 0.000 1.361 165 M HN 0.115 8.359 8.290 -0.076 0.000 0.408 166 D N -0.180 120.199 120.400 -0.036 0.000 2.117 166 D HA -0.265 4.365 4.640 -0.017 0.000 0.197 166 D C 2.799 179.082 176.300 -0.029 0.000 0.987 166 D CA 3.329 57.314 54.000 -0.025 0.000 0.829 166 D CB -0.761 40.027 40.800 -0.020 0.000 0.961 166 D HN -0.219 8.038 8.370 -0.039 0.089 0.460 167 L N -1.523 119.673 121.223 -0.045 0.000 2.056 167 L HA -0.356 3.968 4.340 -0.027 0.000 0.207 167 L C 2.081 178.930 176.870 -0.035 0.000 1.078 167 L CA 3.055 57.871 54.840 -0.041 0.000 0.749 167 L CB 0.029 42.051 42.059 -0.061 0.000 0.901 167 L HN -0.453 7.741 8.230 -0.059 0.000 0.433 168 I N -3.163 117.379 120.570 -0.046 0.000 2.617 168 I HA -0.426 3.735 4.170 -0.016 0.000 0.256 168 I C 1.845 177.957 176.117 -0.009 0.000 1.167 168 I CA 3.187 64.472 61.300 -0.025 0.000 1.469 168 I CB -0.002 37.982 38.000 -0.027 0.000 1.098 168 I HN -0.070 8.100 8.210 -0.067 0.000 0.436 169 S N 1.239 116.932 115.700 -0.012 0.000 2.406 169 S HA -0.211 4.382 4.470 0.000 -0.123 0.228 169 S C 1.008 175.607 174.600 -0.002 0.000 1.020 169 S CA 2.741 60.939 58.200 -0.004 0.000 0.965 169 S CB 0.394 63.591 63.200 -0.005 0.000 0.798 169 S HN 0.225 8.294 8.310 -0.020 0.229 0.488 170 K N -1.596 118.801 120.400 -0.004 0.000 2.459 170 K HA -0.088 4.232 4.320 0.000 0.000 0.193 170 K C 0.143 176.745 176.600 0.002 0.000 1.030 170 K CA 1.406 57.692 56.287 -0.001 0.000 1.026 170 K CB 0.280 32.778 32.500 -0.003 0.000 0.809 170 K HN -0.578 7.650 8.250 -0.009 0.017 0.504 171 I N -1.703 118.869 120.570 0.003 0.000 3.341 171 I HA -0.046 4.130 4.170 0.010 0.000 0.243 171 I C 0.153 176.276 176.117 0.010 0.000 1.094 171 I CA 0.594 61.899 61.300 0.009 0.000 1.507 171 I CB 1.506 39.513 38.000 0.012 0.000 1.441 171 I HN -0.789 7.224 8.210 0.000 0.198 0.465 172 D N 1.060 121.466 120.400 0.010 0.000 2.302 172 D HA 0.020 4.667 4.640 0.012 0.000 0.248 172 D C -1.832 174.473 176.300 0.008 0.000 1.094 172 D CA 0.794 54.800 54.000 0.011 0.000 0.897 172 D CB 1.055 41.864 40.800 0.015 0.000 1.200 172 D HN 0.077 8.355 8.370 0.008 0.097 0.429 173 K N 0.000 120.405 120.400 0.008 0.000 2.780 173 K HA 0.000 4.324 4.320 0.006 0.000 0.191 173 K CA 0.000 56.291 56.287 0.006 0.000 0.838 173 K CB 0.000 32.503 32.500 0.005 0.000 1.064 173 K HN 0.000 8.255 8.250 0.009 0.000 0.543