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 1r9p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAYSEKVIDH YENPRNVGSL DKKDSNVGTG MVGAPACGDV MQLQIKVDDN DATA SEQUENCE GIIEDAKFKT YGCGSAIASS SLITEWVKGK SLEEAGAIKN SQIAEELELP DATA SEQUENCE PVKVHCSILA EDAIKAAIAD YKAKQGLEHH HHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.464 4.480 -0.027 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 A N -0.485 122.351 122.820 0.027 0.000 2.861 2 A HA -0.226 4.163 4.320 0.115 0.000 0.672 2 A C -1.646 176.002 177.584 0.108 0.000 0.374 2 A CA 0.369 52.456 52.037 0.083 0.000 0.264 2 A CB 0.018 19.058 19.000 0.067 0.000 3.872 2 A HN 0.048 8.212 8.150 0.022 0.000 0.543 3 Y N 0.787 121.081 120.300 -0.009 0.000 2.014 3 Y HA -0.384 4.161 4.550 -0.008 0.000 0.272 3 Y C 0.528 176.423 175.900 -0.008 0.000 1.164 3 Y CA 2.088 60.183 58.100 -0.008 0.000 1.114 3 Y CB 0.169 38.625 38.460 -0.006 0.000 0.961 3 Y HN 0.201 8.719 8.280 0.397 0.000 0.489 4 S N 0.601 116.401 115.700 0.167 0.000 2.931 4 S HA -0.153 4.367 4.470 0.083 0.000 0.342 4 S C -0.825 173.792 174.600 0.028 0.000 1.220 4 S CA 1.071 59.319 58.200 0.079 0.000 1.045 4 S CB 0.168 63.404 63.200 0.060 0.000 0.758 4 S HN -0.459 7.974 8.310 0.204 0.000 0.508 5 E N 3.432 123.638 120.200 0.009 0.000 3.858 5 E HA 0.288 4.627 4.350 -0.019 0.000 0.208 5 E C -0.744 175.851 176.600 -0.008 0.000 1.041 5 E CA -0.664 55.727 56.400 -0.017 0.000 1.368 5 E CB 0.359 30.032 29.700 -0.046 0.000 1.176 5 E HN 0.325 8.696 8.360 0.018 0.000 0.448 6 K N -0.258 120.144 120.400 0.004 0.000 2.438 6 K HA 0.118 4.439 4.320 0.002 0.000 0.206 6 K C -0.502 176.105 176.600 0.011 0.000 1.081 6 K CA -0.083 56.208 56.287 0.006 0.000 1.053 6 K CB 0.976 33.483 32.500 0.011 0.000 0.908 6 K HN 0.023 8.279 8.250 0.010 0.000 0.556 7 V N 0.033 119.955 119.914 0.013 0.000 4.175 7 V HA 0.035 4.174 4.120 0.031 0.000 0.272 7 V C 0.374 176.487 176.094 0.032 0.000 1.171 7 V CA -1.780 60.536 62.300 0.025 0.000 0.803 7 V CB 0.709 32.545 31.823 0.023 0.000 1.223 7 V HN -0.416 7.780 8.190 0.009 0.000 0.413 8 I N -1.141 119.462 120.570 0.054 0.000 6.340 8 I HA -0.240 4.004 4.170 0.122 0.000 0.126 8 I C -1.707 174.471 176.117 0.103 0.000 1.427 8 I CA 0.922 62.271 61.300 0.082 0.000 2.506 8 I CB -0.910 37.097 38.000 0.012 0.000 2.696 8 I HN -0.126 8.115 8.210 0.052 0.000 0.291 9 D N 4.934 125.465 120.400 0.219 0.000 2.891 9 D HA 0.222 4.848 4.640 -0.025 0.000 0.332 9 D C -1.070 175.008 176.300 -0.369 0.000 1.369 9 D CA 0.012 53.985 54.000 -0.044 0.000 0.827 9 D CB 0.598 41.311 40.800 -0.145 0.000 1.141 9 D HN 0.124 8.785 8.370 0.486 0.000 0.464 10 H N -2.204 116.904 119.070 0.062 0.000 3.627 10 H HA 0.123 4.730 4.556 0.085 0.000 0.262 10 H C -1.154 174.278 175.328 0.173 0.000 1.166 10 H CA -0.063 56.038 56.048 0.088 0.000 1.122 10 H CB 0.884 30.677 29.762 0.051 0.000 1.787 10 H HN -0.228 8.195 8.280 0.238 0.000 0.783 11 Y N -0.467 119.889 120.300 0.092 0.000 2.552 11 Y HA -0.417 4.154 4.550 0.034 0.000 0.031 11 Y C -1.189 174.742 175.900 0.052 0.000 1.743 11 Y CA 0.438 58.568 58.100 0.049 0.000 1.386 11 Y CB 0.557 39.033 38.460 0.026 0.000 2.033 11 Y HN -0.491 7.904 8.280 0.191 0.000 0.261 12 E N 4.678 124.861 120.200 -0.029 0.000 2.481 12 E HA -0.288 4.076 4.350 0.022 0.000 0.240 12 E C -0.622 176.051 176.600 0.121 0.000 1.193 12 E CA 1.081 57.496 56.400 0.026 0.000 0.955 12 E CB -0.445 29.228 29.700 -0.044 0.000 1.006 12 E HN 0.072 8.242 8.360 -0.317 0.000 0.483 13 N N 4.176 122.943 118.700 0.112 0.000 2.417 13 N HA 0.326 5.132 4.740 0.111 0.000 0.300 13 N C -2.119 173.420 175.510 0.047 0.000 1.102 13 N CA -2.346 50.762 53.050 0.096 0.000 0.886 13 N CB 1.694 40.239 38.487 0.097 0.000 1.203 13 N HN -0.353 8.084 8.380 0.094 0.000 0.496 14 P HA 0.169 4.596 4.420 0.011 0.000 0.275 14 P C -1.050 176.253 177.300 0.006 0.000 1.228 14 P CA -0.105 63.003 63.100 0.013 0.000 0.786 14 P CB 1.065 32.770 31.700 0.007 0.000 0.927 15 R N 0.907 121.406 120.500 -0.002 0.000 2.668 15 R HA 0.184 4.521 4.340 -0.005 0.000 0.435 15 R C -1.058 175.236 176.300 -0.010 0.000 1.059 15 R CA 0.006 56.102 56.100 -0.006 0.000 1.073 15 R CB 0.420 30.715 30.300 -0.009 0.000 1.401 15 R HN 0.464 8.732 8.270 -0.003 0.000 0.590 16 N N -1.341 117.352 118.700 -0.012 0.000 3.167 16 N HA 0.411 5.143 4.740 -0.013 0.000 0.323 16 N C -1.382 174.116 175.510 -0.019 0.000 1.478 16 N CA -0.597 52.445 53.050 -0.014 0.000 0.753 16 N CB 1.342 39.822 38.487 -0.012 0.000 1.721 16 N HN -0.331 8.042 8.380 -0.011 0.000 0.618 17 V N -2.274 117.628 119.914 -0.021 0.000 6.445 17 V HA 0.592 4.691 4.120 -0.034 0.000 0.170 17 V C 0.828 176.902 176.094 -0.033 0.000 1.412 17 V CA -0.589 61.694 62.300 -0.029 0.000 1.085 17 V CB 0.218 32.026 31.823 -0.026 0.000 2.108 17 V HN 0.238 8.417 8.190 -0.018 0.000 0.317 18 G N -1.588 107.192 108.800 -0.033 0.000 3.192 18 G HA2 0.176 4.115 3.960 -0.037 0.000 0.239 18 G HA3 0.176 4.112 3.960 -0.040 0.000 0.239 18 G C -0.687 174.201 174.900 -0.019 0.000 1.084 18 G CA 0.030 45.110 45.100 -0.033 0.000 0.784 18 G HN 0.063 8.335 8.290 -0.029 0.000 0.540 19 S N -0.624 115.067 115.700 -0.015 0.000 2.648 19 S HA 0.269 4.735 4.470 -0.008 0.000 0.305 19 S C 0.054 174.649 174.600 -0.008 0.000 1.094 19 S CA -1.198 56.997 58.200 -0.008 0.000 0.983 19 S CB 1.710 64.908 63.200 -0.003 0.000 1.101 19 S HN -0.636 7.608 8.310 -0.016 0.057 0.514 20 L N 0.971 122.190 121.223 -0.005 0.000 2.056 20 L HA -0.091 4.245 4.340 -0.007 0.000 0.202 20 L C 0.561 177.429 176.870 -0.003 0.000 1.086 20 L CA 2.277 57.114 54.840 -0.005 0.000 0.758 20 L CB 0.381 42.437 42.059 -0.004 0.000 0.912 20 L HN 0.651 8.878 8.230 -0.004 0.000 0.446 21 D N -6.214 114.186 120.400 0.001 0.000 2.651 21 D HA 0.107 4.746 4.640 -0.001 0.000 0.280 21 D C -1.092 175.211 176.300 0.005 0.000 1.496 21 D CA -0.275 53.726 54.000 0.002 0.000 0.792 21 D CB 0.917 41.719 40.800 0.002 0.000 1.144 21 D HN -0.206 8.166 8.370 0.003 0.000 0.470 22 K N -3.388 117.017 120.400 0.007 0.000 3.185 22 K HA -0.418 3.911 4.320 0.015 0.000 0.298 22 K C -0.282 176.328 176.600 0.017 0.000 1.178 22 K CA 1.443 57.737 56.287 0.012 0.000 0.882 22 K CB -2.239 30.265 32.500 0.008 0.000 1.218 22 K HN 0.115 8.368 8.250 0.005 0.000 0.454 23 K N -2.162 118.249 120.400 0.017 0.000 2.525 23 K HA -0.021 4.309 4.320 0.016 0.000 0.192 23 K C -0.227 176.393 176.600 0.034 0.000 1.029 23 K CA -0.369 55.930 56.287 0.020 0.000 1.029 23 K CB -0.239 32.271 32.500 0.016 0.000 0.814 23 K HN -0.050 8.105 8.250 0.014 0.103 0.503 24 D N -2.338 118.089 120.400 0.045 0.000 3.301 24 D HA -0.347 4.345 4.640 0.088 0.000 0.217 24 D C -0.416 175.946 176.300 0.103 0.000 1.548 24 D CA 1.790 55.838 54.000 0.081 0.000 1.118 24 D CB -0.550 40.297 40.800 0.078 0.000 0.684 24 D HN 0.111 8.400 8.370 0.036 0.103 0.821 25 S N -2.811 112.988 115.700 0.165 0.000 2.769 25 S HA -0.327 4.270 4.470 0.211 0.000 0.264 25 S C -1.256 173.477 174.600 0.221 0.000 1.288 25 S CA 1.774 60.088 58.200 0.189 0.000 1.378 25 S CB -0.146 63.111 63.200 0.094 0.000 1.702 25 S HN 0.464 8.882 8.310 0.179 0.000 0.656 26 N N -6.602 112.172 118.700 0.124 0.000 3.129 26 N HA 0.062 4.583 4.740 -0.364 0.000 0.176 26 N C -2.139 173.295 175.510 -0.125 0.000 1.187 26 N CA -0.009 52.976 53.050 -0.109 0.000 2.362 26 N CB 1.546 39.997 38.487 -0.060 0.000 1.270 26 N HN -0.414 7.926 8.380 0.142 0.125 0.730 27 V N -0.096 119.797 119.914 -0.035 0.000 2.595 27 V HA 0.433 4.678 4.120 -0.062 -0.162 0.269 27 V C -0.941 175.176 176.094 0.039 0.000 0.982 27 V CA -0.881 61.407 62.300 -0.020 0.000 0.873 27 V CB 0.226 32.052 31.823 0.006 0.000 1.051 27 V HN -0.892 7.344 8.190 0.078 0.000 0.466 28 G N 5.885 114.700 108.800 0.026 0.000 2.355 28 G HA2 0.123 4.169 3.960 0.144 0.000 0.276 28 G HA3 0.123 4.183 3.960 0.105 -0.038 0.276 28 G C -1.449 173.486 174.900 0.059 0.000 1.198 28 G CA -0.543 44.612 45.100 0.093 0.000 0.876 28 G HN -0.217 8.046 8.290 -0.045 0.000 0.478 29 T N 6.723 121.313 114.554 0.061 0.000 2.888 29 T HA 0.308 4.786 4.350 0.040 -0.104 0.284 29 T C -0.611 174.117 174.700 0.046 0.000 1.017 29 T CA -0.757 61.370 62.100 0.045 0.000 1.022 29 T CB 2.205 71.095 68.868 0.036 0.000 1.013 29 T HN -0.439 7.844 8.240 0.073 0.000 0.465 30 G N 2.588 111.413 108.800 0.042 0.000 2.739 30 G HA2 0.389 4.373 3.960 0.039 0.000 0.292 30 G HA3 0.389 4.376 3.960 0.044 0.000 0.292 30 G C -3.352 171.571 174.900 0.038 0.000 1.444 30 G CA 0.177 45.302 45.100 0.041 0.000 1.144 30 G HN 0.015 8.330 8.290 0.041 0.000 0.550 31 M N 6.293 125.914 119.600 0.034 0.000 2.007 31 M HA 0.652 5.319 4.480 0.038 -0.164 0.285 31 M C -1.420 174.898 176.300 0.031 0.000 0.893 31 M CA -0.858 54.463 55.300 0.034 0.000 0.925 31 M CB 1.659 34.277 32.600 0.031 0.000 1.568 31 M HN 0.167 8.476 8.290 0.033 0.000 0.414 32 V N 1.511 121.443 119.914 0.029 0.000 3.193 32 V HA 0.757 4.890 4.120 0.023 0.000 0.320 32 V C -1.733 174.372 176.094 0.020 0.000 1.112 32 V CA -2.366 59.948 62.300 0.023 0.000 1.026 32 V CB 2.902 34.736 31.823 0.020 0.000 1.128 32 V HN 0.327 8.536 8.190 0.032 0.000 0.452 33 G N -1.135 107.674 108.800 0.014 0.000 2.672 33 G HA2 0.619 4.728 3.960 0.005 0.000 0.292 33 G HA3 0.619 4.586 3.960 0.011 0.000 0.292 33 G C -2.186 172.718 174.900 0.005 0.000 1.375 33 G CA -0.320 44.785 45.100 0.008 0.000 0.890 33 G HN -0.044 8.255 8.290 0.015 0.000 0.476 34 A N -0.010 122.810 122.820 -0.000 0.000 2.586 34 A HA 0.579 4.916 4.320 0.028 0.000 0.320 34 A C -2.053 175.548 177.584 0.030 0.000 1.281 34 A CA -2.899 49.149 52.037 0.019 0.000 0.775 34 A CB 0.878 19.880 19.000 0.004 0.000 1.122 34 A HN -0.127 8.017 8.150 -0.010 0.000 0.470 35 P HA -0.289 4.137 4.420 0.010 0.000 0.221 35 P C -0.490 176.827 177.300 0.028 0.000 1.141 35 P CA 2.280 65.392 63.100 0.020 0.000 0.794 35 P CB -0.361 31.349 31.700 0.017 0.000 0.764 36 A N -2.522 120.333 122.820 0.059 0.000 1.840 36 A HA -0.101 4.233 4.320 0.024 0.000 0.214 36 A C 0.678 178.306 177.584 0.073 0.000 1.198 36 A CA 1.549 53.625 52.037 0.064 0.000 0.608 36 A CB -0.094 18.968 19.000 0.104 0.000 0.839 36 A HN -0.023 8.094 8.150 0.076 0.079 0.443 37 C N -4.480 114.893 119.300 0.123 0.000 2.688 37 C HA 0.413 4.907 4.460 0.057 0.000 0.297 37 C C 0.549 175.534 174.990 -0.008 0.000 1.308 37 C CA -2.914 56.147 59.018 0.073 0.000 1.726 37 C CB -0.706 27.105 27.740 0.118 0.000 1.982 37 C HN -0.480 7.852 8.230 0.170 0.000 0.604 38 G N 2.780 111.574 108.800 -0.011 0.000 2.396 38 G HA2 -0.514 3.429 3.960 -0.029 0.000 0.288 38 G HA3 -0.514 3.416 3.960 -0.050 0.000 0.288 38 G C -1.595 173.246 174.900 -0.098 0.000 0.926 38 G CA 1.166 46.239 45.100 -0.045 0.000 1.211 38 G HN -0.145 7.954 8.290 0.013 0.199 0.496 39 D N -0.437 119.911 120.400 -0.086 0.000 2.629 39 D HA 0.372 4.877 4.640 -0.226 0.000 0.250 39 D C -1.143 175.120 176.300 -0.060 0.000 1.126 39 D CA -1.585 52.337 54.000 -0.129 0.000 0.852 39 D CB 3.097 43.823 40.800 -0.123 0.000 1.335 39 D HN -0.919 7.422 8.370 -0.050 0.000 0.518 40 V N 0.586 120.484 119.914 -0.026 0.000 2.383 40 V HA 0.363 4.604 4.120 0.021 -0.109 0.275 40 V C -1.227 174.910 176.094 0.071 0.000 1.036 40 V CA -1.439 60.884 62.300 0.039 0.000 0.889 40 V CB 0.619 32.491 31.823 0.081 0.000 0.985 40 V HN 0.323 8.474 8.190 -0.065 0.000 0.459 41 M N 8.173 127.802 119.600 0.048 0.000 2.101 41 M HA 0.400 4.932 4.480 0.088 0.000 0.340 41 M C -2.631 173.707 176.300 0.062 0.000 1.057 41 M CA -0.869 54.467 55.300 0.061 0.000 0.984 41 M CB 2.440 35.059 32.600 0.032 0.000 1.560 41 M HN 0.479 8.787 8.290 0.030 0.000 0.435 42 Q N 8.299 128.143 119.800 0.074 0.000 2.368 42 Q HA 0.519 5.035 4.340 0.050 -0.147 0.263 42 Q C -2.083 173.959 176.000 0.070 0.000 1.009 42 Q CA -1.047 54.791 55.803 0.058 0.000 0.818 42 Q CB 2.693 31.456 28.738 0.041 0.000 1.239 42 Q HN 0.540 8.865 8.270 0.091 0.000 0.464 43 L N 6.190 127.453 121.223 0.067 0.000 2.344 43 L HA 0.357 4.768 4.340 0.117 0.000 0.272 43 L C -2.086 174.821 176.870 0.061 0.000 1.035 43 L CA -1.131 53.758 54.840 0.083 0.000 0.807 43 L CB 3.978 46.083 42.059 0.077 0.000 1.237 43 L HN 0.657 8.920 8.230 0.056 0.000 0.442 44 Q N 2.492 122.332 119.800 0.066 0.000 2.295 44 Q HA 0.415 4.776 4.340 0.035 0.000 0.259 44 Q C -1.467 174.557 176.000 0.040 0.000 0.966 44 Q CA -1.060 54.767 55.803 0.040 0.000 0.763 44 Q CB 3.188 31.938 28.738 0.020 0.000 1.283 44 Q HN -0.112 8.214 8.270 0.094 0.000 0.445 45 I N 4.148 124.733 120.570 0.026 0.000 2.498 45 I HA 0.241 4.424 4.170 0.022 0.000 0.301 45 I C -1.676 174.424 176.117 -0.027 0.000 0.984 45 I CA -0.807 60.497 61.300 0.007 0.000 1.204 45 I CB 1.961 39.960 38.000 -0.000 0.000 1.362 45 I HN 0.350 8.576 8.210 0.026 0.000 0.471 46 K N 4.435 124.812 120.400 -0.038 0.000 2.507 46 K HA 0.429 4.829 4.320 -0.074 -0.125 0.252 46 K C -1.515 175.031 176.600 -0.090 0.000 0.943 46 K CA -1.397 54.854 56.287 -0.060 0.000 0.808 46 K CB 3.210 35.692 32.500 -0.030 0.000 1.142 46 K HN 0.096 8.332 8.250 -0.023 0.000 0.426 47 V N 3.675 123.501 119.914 -0.146 0.000 2.581 47 V HA 0.777 5.043 4.120 -0.114 -0.213 0.303 47 V C -0.644 175.388 176.094 -0.104 0.000 1.041 47 V CA -2.477 59.730 62.300 -0.156 0.000 0.907 47 V CB 0.900 32.547 31.823 -0.293 0.000 0.994 47 V HN 0.246 8.334 8.190 -0.171 0.000 0.442 48 D N 2.604 122.963 120.400 -0.068 0.000 1.555 48 D HA 0.056 4.673 4.640 -0.038 0.000 0.725 48 D C -0.236 176.049 176.300 -0.026 0.000 0.683 48 D CA 1.435 55.411 54.000 -0.040 0.000 1.214 48 D CB 2.368 43.149 40.800 -0.031 0.000 1.335 48 D HN 0.610 8.942 8.370 -0.064 0.000 0.468 49 D N 3.243 123.628 120.400 -0.026 0.000 2.906 49 D HA -0.072 4.560 4.640 -0.012 0.000 0.237 49 D C -0.732 175.560 176.300 -0.014 0.000 1.201 49 D CA 1.054 55.044 54.000 -0.016 0.000 0.998 49 D CB -1.840 38.951 40.800 -0.015 0.000 1.183 49 D HN -0.221 8.130 8.370 -0.031 0.000 0.436 50 N N -2.570 116.123 118.700 -0.012 0.000 2.858 50 N HA -0.249 4.491 4.740 0.001 0.000 0.247 50 N C -0.178 175.329 175.510 -0.005 0.000 1.092 50 N CA 0.316 53.364 53.050 -0.004 0.000 0.675 50 N CB -1.521 36.965 38.487 -0.001 0.000 0.959 50 N HN 0.479 8.712 8.380 -0.014 0.139 0.558 51 G N -4.707 104.084 108.800 -0.016 0.000 2.205 51 G HA2 -0.416 3.521 3.960 -0.038 0.000 0.261 51 G HA3 -0.416 3.548 3.960 0.007 0.000 0.261 51 G C -1.324 173.553 174.900 -0.039 0.000 0.980 51 G CA 0.278 45.366 45.100 -0.020 0.000 0.632 51 G HN 0.047 8.323 8.290 -0.023 0.000 0.533 52 I N -0.089 120.460 120.570 -0.035 0.000 2.677 52 I HA -0.052 4.100 4.170 -0.029 0.000 0.305 52 I C -0.462 175.626 176.117 -0.047 0.000 0.988 52 I CA -2.038 59.242 61.300 -0.033 0.000 1.260 52 I CB 0.721 38.708 38.000 -0.021 0.000 1.410 52 I HN -0.621 7.366 8.210 -0.028 0.207 0.523 53 I N 4.174 124.720 120.570 -0.040 0.000 2.453 53 I HA -0.139 4.189 4.170 -0.062 -0.195 0.300 53 I C 0.685 176.788 176.117 -0.023 0.000 1.159 53 I CA 0.687 61.964 61.300 -0.039 0.000 1.379 53 I CB -1.549 36.439 38.000 -0.019 0.000 1.460 53 I HN 0.160 8.352 8.210 -0.030 0.000 0.601 54 E N 6.943 127.126 120.200 -0.028 0.000 2.209 54 E HA -0.315 4.028 4.350 -0.012 0.000 0.196 54 E C -0.131 176.468 176.600 -0.002 0.000 0.993 54 E CA 2.371 58.762 56.400 -0.015 0.000 0.819 54 E CB 0.522 30.211 29.700 -0.019 0.000 0.745 54 E HN 0.317 8.651 8.360 -0.043 0.000 0.477 55 D N -4.998 115.402 120.400 0.000 0.000 2.710 55 D HA 0.168 4.826 4.640 0.030 0.000 0.276 55 D C -2.750 173.568 176.300 0.030 0.000 1.267 55 D CA 0.371 54.384 54.000 0.020 0.000 0.772 55 D CB 3.493 44.304 40.800 0.018 0.000 1.299 55 D HN -0.768 7.561 8.370 -0.011 0.035 0.421 56 A N -1.509 121.348 122.820 0.061 0.000 2.488 56 A HA 0.616 5.119 4.320 0.058 -0.147 0.295 56 A C -1.644 176.027 177.584 0.145 0.000 1.045 56 A CA -0.630 51.458 52.037 0.085 0.000 0.703 56 A CB 2.990 22.044 19.000 0.092 0.000 1.271 56 A HN 0.236 8.430 8.150 0.074 0.000 0.400 57 K N 2.088 122.559 120.400 0.119 0.000 2.238 57 K HA 0.552 4.954 4.320 0.137 0.000 0.239 57 K C -1.833 174.880 176.600 0.188 0.000 0.987 57 K CA -1.585 54.757 56.287 0.092 0.000 0.857 57 K CB 3.751 36.220 32.500 -0.052 0.000 1.154 57 K HN 0.624 8.922 8.250 0.080 0.000 0.439 58 F N -4.637 115.316 119.950 0.005 0.000 2.664 58 F HA 0.850 5.496 4.527 0.009 -0.114 0.317 58 F C -1.237 174.567 175.800 0.006 0.000 1.108 58 F CA -2.195 55.809 58.000 0.007 0.000 0.957 58 F CB 3.379 42.384 39.000 0.007 0.000 1.365 58 F HN -0.184 7.670 8.300 -0.743 0.000 0.475 59 K N 0.451 120.925 120.400 0.123 0.000 2.604 59 K HA 0.266 4.571 4.320 -0.024 0.000 0.313 59 K C -2.386 174.292 176.600 0.130 0.000 1.206 59 K CA 0.466 56.770 56.287 0.028 0.000 1.059 59 K CB 1.766 34.230 32.500 -0.061 0.000 1.363 59 K HN 0.487 8.880 8.250 0.238 0.000 0.494 60 T N 5.889 120.559 114.554 0.194 0.000 2.982 60 T HA 0.665 5.352 4.350 0.253 -0.185 0.321 60 T C -2.056 172.835 174.700 0.319 0.000 1.229 60 T CA -0.882 61.355 62.100 0.228 0.000 1.044 60 T CB 1.669 70.625 68.868 0.146 0.000 1.184 60 T HN -0.030 8.338 8.240 0.214 0.000 0.477 61 Y N 3.575 123.889 120.300 0.022 0.000 2.424 61 Y HA 0.164 4.725 4.550 0.019 0.000 0.323 61 Y C -2.455 173.450 175.900 0.009 0.000 1.174 61 Y CA -0.287 57.823 58.100 0.017 0.000 1.060 61 Y CB 1.199 39.669 38.460 0.018 0.000 1.314 61 Y HN -0.199 8.441 8.280 0.393 -0.124 0.439 62 G N 2.247 110.892 108.800 -0.258 0.000 4.205 62 G HA2 -0.180 3.540 3.960 -0.399 0.000 0.200 62 G HA3 -0.180 3.544 3.960 -0.393 0.000 0.200 62 G C -1.256 173.563 174.900 -0.135 0.000 1.190 62 G CA 0.356 45.256 45.100 -0.334 0.000 0.861 62 G HN 0.092 8.345 8.290 -0.061 0.000 0.326 63 C N 2.288 121.534 119.300 -0.089 0.000 2.563 63 C HA 0.154 4.602 4.460 -0.020 0.000 0.358 63 C C 1.199 176.178 174.990 -0.017 0.000 1.336 63 C CA 0.218 59.213 59.018 -0.038 0.000 2.454 63 C CB 0.773 28.483 27.740 -0.051 0.000 2.448 63 C HN -0.290 8.084 8.230 -0.099 -0.203 0.670 64 G N 0.265 109.066 108.800 0.001 0.000 3.814 64 G HA2 0.152 4.115 3.960 0.005 0.000 0.293 64 G HA3 0.152 4.117 3.960 0.008 0.000 0.293 64 G C -1.515 173.386 174.900 0.002 0.000 1.243 64 G CA 0.235 45.338 45.100 0.005 0.000 1.053 64 G HN 0.508 8.808 8.290 0.015 0.000 0.562 65 S N -1.179 114.517 115.700 -0.007 0.000 3.299 65 S HA -0.052 4.408 4.470 -0.017 0.000 0.213 65 S C 0.744 175.322 174.600 -0.037 0.000 0.997 65 S CA 0.830 59.019 58.200 -0.018 0.000 1.189 65 S CB -0.088 63.108 63.200 -0.008 0.000 1.106 65 S HN -0.362 7.853 8.310 -0.013 0.088 0.403 66 A N 3.757 126.546 122.820 -0.052 0.000 1.958 66 A HA -0.342 3.928 4.320 -0.083 0.000 0.221 66 A C 1.140 178.702 177.584 -0.037 0.000 1.178 66 A CA 3.025 55.022 52.037 -0.067 0.000 0.642 66 A CB -0.709 18.237 19.000 -0.090 0.000 0.816 66 A HN 0.523 8.641 8.150 -0.054 0.000 0.453 67 I N -3.959 116.607 120.570 -0.007 0.000 2.597 67 I HA -0.439 3.768 4.170 0.061 0.000 0.262 67 I C 0.737 176.845 176.117 -0.014 0.000 1.194 67 I CA 3.010 64.325 61.300 0.026 0.000 1.437 67 I CB -0.543 37.485 38.000 0.046 0.000 1.096 67 I HN -0.042 8.150 8.210 -0.008 0.014 0.451 68 A N -2.683 120.108 122.820 -0.047 0.000 1.942 68 A HA -0.068 4.202 4.320 -0.083 0.000 0.209 68 A C 1.689 179.193 177.584 -0.133 0.000 1.214 68 A CA 2.211 54.197 52.037 -0.084 0.000 0.686 68 A CB 0.470 19.426 19.000 -0.073 0.000 0.871 68 A HN 0.266 8.192 8.150 -0.043 0.198 0.460 69 S N 0.120 115.747 115.700 -0.122 0.000 2.387 69 S HA -0.405 3.957 4.470 -0.179 0.000 0.230 69 S C 1.890 176.381 174.600 -0.181 0.000 1.035 69 S CA 3.184 61.293 58.200 -0.151 0.000 1.014 69 S CB -0.690 62.440 63.200 -0.118 0.000 0.836 69 S HN -0.522 7.649 8.310 -0.095 0.082 0.466 70 S N 1.614 117.213 115.700 -0.168 0.000 2.383 70 S HA -0.300 4.061 4.470 -0.182 0.000 0.229 70 S C 2.368 176.663 174.600 -0.507 0.000 1.030 70 S CA 3.182 61.228 58.200 -0.256 0.000 1.002 70 S CB -1.152 61.967 63.200 -0.136 0.000 0.829 70 S HN -0.307 7.923 8.310 -0.117 0.011 0.467 71 S N 3.844 119.281 115.700 -0.437 0.000 2.368 71 S HA -0.201 3.881 4.470 -0.647 0.000 0.225 71 S C 1.990 176.397 174.600 -0.321 0.000 1.030 71 S CA 3.566 61.506 58.200 -0.434 0.000 0.999 71 S CB -0.121 62.928 63.200 -0.252 0.000 0.844 71 S HN -0.473 7.543 8.310 -0.301 0.113 0.459 72 L N 2.058 123.102 121.223 -0.298 0.000 1.950 72 L HA -0.272 3.854 4.340 -0.357 0.000 0.210 72 L C 1.044 177.744 176.870 -0.282 0.000 1.079 72 L CA 3.475 58.097 54.840 -0.363 0.000 0.754 72 L CB 0.143 41.924 42.059 -0.464 0.000 0.889 72 L HN -0.635 7.348 8.230 -0.280 0.079 0.433 73 I N -2.953 117.481 120.570 -0.228 0.000 2.367 73 I HA -0.574 3.608 4.170 0.020 0.000 0.256 73 I C 1.309 177.417 176.117 -0.015 0.000 1.132 73 I CA 3.308 64.569 61.300 -0.066 0.000 1.397 73 I CB -0.124 37.841 38.000 -0.059 0.000 1.074 73 I HN -0.411 7.646 8.210 -0.254 0.000 0.435 74 T N -1.341 113.136 114.554 -0.129 0.000 2.851 74 T HA -0.215 4.130 4.350 -0.008 0.000 0.262 74 T C 1.263 175.962 174.700 -0.002 0.000 1.043 74 T CA 2.940 64.978 62.100 -0.104 0.000 1.140 74 T CB -0.437 68.185 68.868 -0.409 0.000 0.872 74 T HN -0.384 7.591 8.240 -0.234 0.124 0.446 75 E N -1.967 118.231 120.200 -0.004 0.000 2.502 75 E HA -0.047 4.353 4.350 0.084 0.000 0.194 75 E C 0.614 177.402 176.600 0.313 0.000 1.062 75 E CA 0.993 57.458 56.400 0.108 0.000 0.867 75 E CB -0.233 29.511 29.700 0.073 0.000 0.888 75 E HN -0.132 8.082 8.360 -0.093 0.091 0.510 76 W N -1.690 119.583 121.300 -0.045 0.000 2.866 76 W HA 0.075 4.720 4.660 -0.024 0.000 0.258 76 W C 0.739 177.247 176.519 -0.019 0.000 1.183 76 W CA 0.913 58.240 57.345 -0.029 0.000 1.451 76 W CB 2.002 31.443 29.460 -0.031 0.000 0.959 76 W HN -0.310 7.821 8.180 0.257 0.202 0.622 77 V N -8.084 111.947 119.914 0.195 0.000 2.812 77 V HA 0.323 4.486 4.120 0.073 0.000 0.344 77 V C -2.120 174.014 176.094 0.068 0.000 1.244 77 V CA -1.157 61.204 62.300 0.102 0.000 1.447 77 V CB -0.475 31.407 31.823 0.098 0.000 1.534 77 V HN -0.626 7.683 8.190 0.198 0.000 0.590 78 K N 2.504 122.939 120.400 0.058 0.000 2.521 78 K HA 0.061 4.407 4.320 0.044 0.000 0.248 78 K C 0.053 176.665 176.600 0.021 0.000 0.978 78 K CA -0.600 55.714 56.287 0.045 0.000 0.947 78 K CB 0.300 32.836 32.500 0.059 0.000 1.165 78 K HN -0.735 7.487 8.250 0.061 0.065 0.445 79 G N 4.144 112.949 108.800 0.009 0.000 2.157 79 G HA2 -0.305 3.788 3.960 -0.005 0.000 0.239 79 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.239 79 G C -0.874 174.018 174.900 -0.014 0.000 0.982 79 G CA 0.387 45.485 45.100 -0.003 0.000 0.650 79 G HN 0.082 8.378 8.290 0.010 0.000 0.527 80 K N -1.485 118.907 120.400 -0.013 0.000 2.240 80 K HA 0.243 4.545 4.320 -0.031 0.000 0.237 80 K C -0.921 175.669 176.600 -0.017 0.000 1.027 80 K CA -2.197 54.075 56.287 -0.024 0.000 0.937 80 K CB 1.632 34.113 32.500 -0.032 0.000 1.171 80 K HN -0.630 7.563 8.250 -0.003 0.056 0.479 81 S N -1.549 114.140 115.700 -0.017 0.000 2.610 81 S HA 0.136 4.599 4.470 -0.011 0.000 0.273 81 S C 1.500 176.102 174.600 0.002 0.000 1.274 81 S CA -1.224 56.971 58.200 -0.008 0.000 1.023 81 S CB 1.072 64.269 63.200 -0.005 0.000 0.962 81 S HN 0.396 8.691 8.310 -0.024 0.000 0.523 82 L N 4.333 125.562 121.223 0.011 0.000 2.265 82 L HA -0.256 4.099 4.340 0.025 0.000 0.215 82 L C 1.418 178.309 176.870 0.035 0.000 1.117 82 L CA 2.556 57.413 54.840 0.029 0.000 0.782 82 L CB -0.329 41.761 42.059 0.052 0.000 0.914 82 L HN 0.932 9.167 8.230 0.008 0.000 0.441 83 E N -0.221 119.995 120.200 0.027 0.000 2.204 83 E HA -0.313 4.056 4.350 0.032 0.000 0.195 83 E C 1.303 177.913 176.600 0.017 0.000 0.990 83 E CA 2.520 58.934 56.400 0.024 0.000 0.821 83 E CB -0.117 29.593 29.700 0.016 0.000 0.750 83 E HN -0.384 7.943 8.360 0.022 0.046 0.477 84 E N -2.355 117.850 120.200 0.008 0.000 2.166 84 E HA -0.072 4.278 4.350 0.001 0.000 0.192 84 E C 1.516 178.131 176.600 0.026 0.000 0.967 84 E CA 1.464 57.865 56.400 0.001 0.000 0.840 84 E CB 0.676 30.358 29.700 -0.029 0.000 0.795 84 E HN -0.483 7.747 8.360 0.006 0.134 0.470 85 A N -0.930 121.910 122.820 0.033 0.000 1.930 85 A HA -0.030 4.333 4.320 0.071 0.000 0.217 85 A C 1.815 179.433 177.584 0.057 0.000 1.175 85 A CA 2.028 54.097 52.037 0.053 0.000 0.627 85 A CB -0.054 18.974 19.000 0.047 0.000 0.815 85 A HN -0.483 7.611 8.150 0.024 0.070 0.443 86 G N -3.612 105.218 108.800 0.050 0.000 3.717 86 G HA2 0.078 4.070 3.960 0.053 0.000 0.258 86 G HA3 0.078 4.070 3.960 0.053 0.000 0.258 86 G C -1.783 173.144 174.900 0.045 0.000 1.088 86 G CA -0.423 44.708 45.100 0.051 0.000 1.737 86 G HN -0.085 8.122 8.290 0.045 0.109 0.648 87 A N 1.342 124.191 122.820 0.048 0.000 2.011 87 A HA 0.213 4.557 4.320 0.040 0.000 0.170 87 A C 0.530 178.147 177.584 0.055 0.000 1.938 87 A CA 0.264 52.327 52.037 0.044 0.000 1.498 87 A CB 0.627 19.647 19.000 0.034 0.000 1.619 87 A HN -0.534 7.579 8.150 0.056 0.071 0.343 88 I N -5.981 114.633 120.570 0.074 0.000 2.730 88 I HA -0.396 3.842 4.170 0.114 0.000 0.266 88 I C -0.411 175.754 176.117 0.080 0.000 1.228 88 I CA 1.201 62.565 61.300 0.105 0.000 1.445 88 I CB -0.569 37.525 38.000 0.156 0.000 1.102 88 I HN -0.761 7.493 8.210 0.073 0.000 0.464 89 K N -4.303 116.133 120.400 0.060 0.000 1.929 89 K HA -0.456 3.889 4.320 0.041 0.000 0.545 89 K C 0.468 177.092 176.600 0.041 0.000 1.695 89 K CA 1.496 57.810 56.287 0.046 0.000 1.020 89 K CB -0.316 32.208 32.500 0.041 0.000 1.614 89 K HN -0.048 8.140 8.250 0.058 0.097 0.730 90 N N -2.127 116.591 118.700 0.030 0.000 2.388 90 N HA -0.119 4.630 4.740 0.015 0.000 0.176 90 N C 1.478 176.999 175.510 0.018 0.000 1.062 90 N CA 2.365 55.427 53.050 0.020 0.000 0.895 90 N CB -0.024 38.474 38.487 0.017 0.000 1.018 90 N HN 0.525 8.923 8.380 0.029 0.000 0.456 91 S N 0.983 116.698 115.700 0.024 0.000 2.428 91 S HA -0.305 4.175 4.470 0.017 0.000 0.230 91 S C 1.814 176.430 174.600 0.026 0.000 1.014 91 S CA 2.466 60.679 58.200 0.022 0.000 0.957 91 S CB -0.192 63.022 63.200 0.024 0.000 0.784 91 S HN -0.349 7.978 8.310 0.027 0.000 0.499 92 Q N 2.533 122.357 119.800 0.040 0.000 1.946 92 Q HA -0.254 4.123 4.340 0.062 0.000 0.199 92 Q C 1.661 177.678 176.000 0.030 0.000 0.979 92 Q CA 3.205 59.045 55.803 0.062 0.000 0.834 92 Q CB -0.018 28.786 28.738 0.110 0.000 0.899 92 Q HN -0.716 7.552 8.270 0.043 0.028 0.431 93 I N -0.290 120.284 120.570 0.006 0.000 2.236 93 I HA -0.530 3.532 4.170 -0.180 0.000 0.249 93 I C 1.089 177.152 176.117 -0.090 0.000 1.102 93 I CA 2.901 64.146 61.300 -0.092 0.000 1.365 93 I CB -0.088 37.858 38.000 -0.090 0.000 1.051 93 I HN -0.402 7.829 8.210 0.035 0.000 0.420 94 A N -1.324 121.470 122.820 -0.043 0.000 1.883 94 A HA -0.343 3.950 4.320 -0.045 0.000 0.217 94 A C 1.679 179.243 177.584 -0.033 0.000 1.186 94 A CA 3.125 55.142 52.037 -0.034 0.000 0.624 94 A CB -0.999 17.995 19.000 -0.009 0.000 0.822 94 A HN -0.435 7.690 8.150 -0.022 0.012 0.444 95 E N -1.071 119.119 120.200 -0.017 0.000 2.204 95 E HA -0.278 4.068 4.350 -0.007 0.000 0.194 95 E C 1.829 178.414 176.600 -0.025 0.000 0.989 95 E CA 2.637 59.032 56.400 -0.008 0.000 0.824 95 E CB -0.134 29.575 29.700 0.014 0.000 0.756 95 E HN -0.505 7.772 8.360 -0.007 0.079 0.477 96 E N -1.762 118.402 120.200 -0.060 0.000 2.208 96 E HA -0.187 4.130 4.350 -0.056 0.000 0.193 96 E C 1.396 177.923 176.600 -0.121 0.000 0.988 96 E CA 1.948 58.282 56.400 -0.111 0.000 0.828 96 E CB 0.385 29.921 29.700 -0.273 0.000 0.763 96 E HN -0.450 7.736 8.360 -0.064 0.135 0.478 97 L N -3.079 118.077 121.223 -0.111 0.000 2.253 97 L HA 0.010 4.287 4.340 -0.106 0.000 0.205 97 L C -0.164 176.673 176.870 -0.055 0.000 1.078 97 L CA 0.436 55.219 54.840 -0.094 0.000 0.805 97 L CB 1.370 43.371 42.059 -0.096 0.000 0.963 97 L HN -0.570 7.466 8.230 -0.103 0.133 0.459 98 E N -1.229 118.947 120.200 -0.040 0.000 2.266 98 E HA -0.306 4.034 4.350 -0.016 0.000 0.209 98 E C -1.250 175.340 176.600 -0.017 0.000 1.286 98 E CA 0.671 57.058 56.400 -0.022 0.000 0.677 98 E CB -1.246 28.442 29.700 -0.020 0.000 1.173 98 E HN -0.034 8.187 8.360 -0.043 0.112 0.384 99 L N -2.422 118.794 121.223 -0.013 0.000 2.354 99 L HA 0.606 4.943 4.340 -0.005 0.000 0.269 99 L C -2.501 174.372 176.870 0.005 0.000 1.005 99 L CA -3.332 51.506 54.840 -0.003 0.000 0.819 99 L CB 0.358 42.418 42.059 0.002 0.000 1.311 99 L HN -0.548 7.674 8.230 -0.014 0.000 0.423 100 P HA 0.002 4.421 4.420 -0.002 0.000 0.271 100 P C -1.014 176.290 177.300 0.006 0.000 1.197 100 P CA -0.616 62.485 63.100 0.001 0.000 0.777 100 P CB -0.741 30.956 31.700 -0.004 0.000 0.827 101 P HA -0.109 4.317 4.420 0.011 0.000 0.214 101 P C 1.006 178.299 177.300 -0.012 0.000 1.162 101 P CA 2.125 65.226 63.100 0.000 0.000 0.871 101 P CB 0.093 31.790 31.700 -0.005 0.000 0.783 102 V N -3.695 116.195 119.914 -0.040 0.000 3.284 102 V HA -0.231 3.834 4.120 -0.092 0.000 0.273 102 V C 0.427 176.415 176.094 -0.176 0.000 1.178 102 V CA 1.527 63.770 62.300 -0.095 0.000 1.177 102 V CB -1.005 30.762 31.823 -0.093 0.000 0.793 102 V HN 0.072 8.242 8.190 -0.033 0.000 0.536 103 K N -3.582 116.782 120.400 -0.060 0.000 2.438 103 K HA 0.067 4.225 4.320 -0.270 0.000 0.205 103 K C -0.076 176.739 176.600 0.358 0.000 1.033 103 K CA -0.387 55.934 56.287 0.056 0.000 1.089 103 K CB 0.653 33.213 32.500 0.101 0.000 0.857 103 K HN -0.837 7.177 8.250 -0.013 0.229 0.522 104 V N 0.958 121.004 119.914 0.220 0.000 3.573 104 V HA -0.151 4.041 4.120 0.121 0.000 0.270 104 V C -0.239 175.994 176.094 0.231 0.000 1.221 104 V CA -0.305 62.098 62.300 0.172 0.000 1.163 104 V CB -0.421 31.448 31.823 0.076 0.000 0.847 104 V HN 0.351 8.421 8.190 0.096 0.178 0.468 105 H N -0.648 118.415 119.070 -0.012 0.000 2.352 105 H HA -0.245 4.307 4.556 -0.006 0.000 0.299 105 H C 1.714 177.037 175.328 -0.009 0.000 1.097 105 H CA 2.779 58.821 56.048 -0.009 0.000 1.311 105 H CB -2.005 27.750 29.762 -0.011 0.000 1.377 105 H HN 0.085 8.766 8.280 0.801 0.079 0.504 106 C N -0.118 118.807 119.300 -0.626 0.000 2.432 106 C HA -0.294 3.927 4.460 -0.399 0.000 0.277 106 C C 2.011 176.902 174.990 -0.165 0.000 1.249 106 C CA 4.123 62.880 59.018 -0.435 0.000 1.725 106 C CB -2.030 25.442 27.740 -0.448 0.000 2.028 106 C HN -0.453 7.201 8.230 -0.952 0.005 0.477 107 S N 0.132 115.776 115.700 -0.094 0.000 2.359 107 S HA -0.338 4.095 4.470 -0.061 0.000 0.224 107 S C 1.817 176.401 174.600 -0.026 0.000 1.035 107 S CA 3.835 62.007 58.200 -0.048 0.000 1.018 107 S CB -0.830 62.358 63.200 -0.021 0.000 0.876 107 S HN -0.290 7.975 8.310 -0.075 0.000 0.448 108 I N 2.047 122.612 120.570 -0.007 0.000 2.151 108 I HA -0.499 3.678 4.170 0.012 0.000 0.243 108 I C 1.812 177.928 176.117 -0.001 0.000 1.080 108 I CA 4.380 65.685 61.300 0.008 0.000 1.339 108 I CB -0.175 37.841 38.000 0.027 0.000 1.039 108 I HN 0.039 8.251 8.210 0.004 0.000 0.409 109 L N -1.009 120.202 121.223 -0.020 0.000 2.012 109 L HA -0.478 3.861 4.340 -0.001 0.000 0.210 109 L C 1.709 178.575 176.870 -0.007 0.000 1.073 109 L CA 3.560 58.390 54.840 -0.016 0.000 0.748 109 L CB -0.865 41.170 42.059 -0.039 0.000 0.891 109 L HN -0.607 7.523 8.230 -0.038 0.076 0.431 110 A N -1.409 121.399 122.820 -0.020 0.000 1.873 110 A HA -0.388 3.932 4.320 -0.000 0.000 0.218 110 A C 2.120 179.710 177.584 0.009 0.000 1.193 110 A CA 3.137 55.169 52.037 -0.009 0.000 0.629 110 A CB -0.919 18.064 19.000 -0.029 0.000 0.826 110 A HN -0.364 7.693 8.150 -0.038 0.070 0.447 111 E N -1.268 118.938 120.200 0.010 0.000 2.017 111 E HA -0.371 3.998 4.350 0.030 0.000 0.193 111 E C 1.965 178.581 176.600 0.027 0.000 0.997 111 E CA 3.020 59.434 56.400 0.023 0.000 0.804 111 E CB -0.176 29.538 29.700 0.023 0.000 0.757 111 E HN -0.432 7.929 8.360 0.001 0.000 0.448 112 D N -0.211 120.203 120.400 0.023 0.000 2.315 112 D HA -0.287 4.370 4.640 0.028 0.000 0.211 112 D C 2.253 178.571 176.300 0.030 0.000 0.977 112 D CA 3.435 57.450 54.000 0.026 0.000 0.894 112 D CB -0.490 40.323 40.800 0.022 0.000 0.910 112 D HN 0.155 8.535 8.370 0.018 0.000 0.490 113 A N -0.063 122.775 122.820 0.030 0.000 1.855 113 A HA -0.244 4.099 4.320 0.037 0.000 0.213 113 A C 1.221 178.832 177.584 0.045 0.000 1.195 113 A CA 3.249 55.308 52.037 0.037 0.000 0.610 113 A CB -0.219 18.804 19.000 0.037 0.000 0.837 113 A HN -0.290 7.680 8.150 0.025 0.195 0.444 114 I N -1.208 119.389 120.570 0.046 0.000 2.335 114 I HA -0.484 3.719 4.170 0.055 0.000 0.251 114 I C 1.559 177.709 176.117 0.056 0.000 1.129 114 I CA 3.092 64.423 61.300 0.053 0.000 1.402 114 I CB 0.105 38.138 38.000 0.054 0.000 1.069 114 I HN -0.490 7.745 8.210 0.041 0.000 0.424 115 K N -0.243 120.186 120.400 0.050 0.000 2.076 115 K HA -0.260 4.093 4.320 0.055 0.000 0.204 115 K C 1.635 178.267 176.600 0.052 0.000 1.051 115 K CA 3.014 59.331 56.287 0.050 0.000 0.949 115 K CB -0.326 32.199 32.500 0.041 0.000 0.726 115 K HN -0.317 7.934 8.250 0.044 0.025 0.443 116 A N -1.042 121.806 122.820 0.047 0.000 1.933 116 A HA -0.187 4.158 4.320 0.042 0.000 0.218 116 A C 2.026 179.645 177.584 0.059 0.000 1.175 116 A CA 2.900 54.965 52.037 0.046 0.000 0.628 116 A CB -0.964 18.060 19.000 0.040 0.000 0.814 116 A HN -0.443 7.663 8.150 0.044 0.070 0.444 117 A N -1.086 121.773 122.820 0.065 0.000 1.873 117 A HA -0.220 4.312 4.320 0.076 -0.166 0.215 117 A C 2.016 179.673 177.584 0.122 0.000 1.186 117 A CA 2.701 54.786 52.037 0.080 0.000 0.616 117 A CB -0.454 18.586 19.000 0.067 0.000 0.823 117 A HN 0.022 8.199 8.150 0.059 0.008 0.442 118 I N -1.534 119.110 120.570 0.124 0.000 2.226 118 I HA -0.570 3.777 4.170 0.295 0.000 0.245 118 I C 1.749 177.955 176.117 0.147 0.000 1.100 118 I CA 3.924 65.337 61.300 0.189 0.000 1.374 118 I CB -0.234 37.851 38.000 0.142 0.000 1.057 118 I HN -0.592 7.674 8.210 0.095 0.000 0.413 119 A N -0.858 122.011 122.820 0.081 0.000 1.933 119 A HA -0.422 3.906 4.320 0.013 0.000 0.218 119 A C 1.827 179.426 177.584 0.025 0.000 1.175 119 A CA 3.357 55.416 52.037 0.035 0.000 0.628 119 A CB -1.015 18.003 19.000 0.030 0.000 0.814 119 A HN 0.279 8.475 8.150 0.077 0.000 0.444 120 D N -1.724 118.711 120.400 0.058 0.000 2.183 120 D HA -0.249 4.407 4.640 0.027 0.000 0.203 120 D C 1.670 178.018 176.300 0.080 0.000 0.969 120 D CA 2.884 56.917 54.000 0.055 0.000 0.842 120 D CB 0.304 41.144 40.800 0.066 0.000 0.957 120 D HN -0.269 8.061 8.370 0.074 0.084 0.484 121 Y N 0.178 120.484 120.300 0.010 0.000 2.263 121 Y HA -0.080 4.693 4.550 0.007 -0.218 0.292 121 Y C 2.012 177.915 175.900 0.005 0.000 1.130 121 Y CA 1.713 59.818 58.100 0.009 0.000 1.179 121 Y CB 0.198 38.665 38.460 0.012 0.000 0.998 121 Y HN -0.248 8.048 8.280 0.221 0.117 0.532 122 K N -1.121 118.975 120.400 -0.505 0.000 2.366 122 K HA -0.131 3.641 4.320 -0.912 0.000 0.198 122 K C 2.045 178.476 176.600 -0.281 0.000 1.044 122 K CA 1.942 57.890 56.287 -0.564 0.000 0.973 122 K CB -0.126 32.184 32.500 -0.317 0.000 0.767 122 K HN 0.180 8.319 8.250 -0.185 0.000 0.475 123 A N -1.319 121.405 122.820 -0.161 0.000 1.972 123 A HA -0.179 4.088 4.320 -0.088 0.000 0.219 123 A C 0.282 177.811 177.584 -0.092 0.000 1.169 123 A CA 2.491 54.473 52.037 -0.092 0.000 0.635 123 A CB -0.316 18.660 19.000 -0.040 0.000 0.810 123 A HN -0.450 7.469 8.150 -0.127 0.155 0.446 124 K N -4.223 116.116 120.400 -0.102 0.000 2.437 124 K HA 0.056 4.342 4.320 -0.056 0.000 0.205 124 K C 0.422 176.963 176.600 -0.098 0.000 1.026 124 K CA -0.758 55.488 56.287 -0.068 0.000 1.153 124 K CB -0.466 32.027 32.500 -0.012 0.000 0.863 124 K HN -0.643 7.511 8.250 -0.123 0.022 0.502 125 Q N -0.923 118.775 119.800 -0.170 0.000 2.123 125 Q HA -0.057 4.207 4.340 -0.128 0.000 0.196 125 Q C 0.990 176.925 176.000 -0.109 0.000 0.958 125 Q CA 1.403 57.106 55.803 -0.167 0.000 0.841 125 Q CB 1.220 29.801 28.738 -0.261 0.000 0.915 125 Q HN -0.195 7.755 8.270 -0.197 0.202 0.455 126 G N -2.689 106.039 108.800 -0.119 0.000 2.147 126 G HA2 -0.289 3.600 3.960 -0.119 0.000 0.128 126 G HA3 -0.289 3.613 3.960 -0.097 0.000 0.128 126 G C -0.560 174.237 174.900 -0.171 0.000 1.026 126 G CA -0.277 44.750 45.100 -0.121 0.000 0.693 126 G HN -0.244 7.967 8.290 -0.132 0.000 0.499 127 L N -0.902 120.223 121.223 -0.162 0.000 2.688 127 L HA 0.089 4.323 4.340 -0.178 0.000 0.234 127 L C -0.103 176.630 176.870 -0.229 0.000 1.192 127 L CA 0.054 54.793 54.840 -0.168 0.000 0.984 127 L CB 0.264 42.270 42.059 -0.088 0.000 1.232 127 L HN 0.120 8.264 8.230 -0.143 0.000 0.465 128 E N -1.212 118.818 120.200 -0.285 0.000 2.301 128 E HA -0.015 4.260 4.350 -0.125 0.000 0.275 128 E C -0.646 175.738 176.600 -0.360 0.000 1.030 128 E CA -0.179 56.094 56.400 -0.212 0.000 0.852 128 E CB 0.506 30.142 29.700 -0.106 0.000 1.060 128 E HN -0.403 7.689 8.360 -0.266 0.109 0.401 129 H N 1.081 120.197 119.070 0.076 0.000 3.096 129 H HA 0.258 4.887 4.556 0.121 0.000 0.335 129 H C -1.150 174.335 175.328 0.261 0.000 0.990 129 H CA -0.419 55.729 56.048 0.166 0.000 1.393 129 H CB 1.470 31.347 29.762 0.192 0.000 1.742 129 H HN 0.173 8.499 8.280 0.076 0.000 0.501 130 H N 1.558 120.731 119.070 0.172 0.000 2.748 130 H HA -0.389 4.204 4.556 0.061 0.000 0.288 130 H C -0.853 174.552 175.328 0.128 0.000 0.819 130 H CA 0.156 56.263 56.048 0.099 0.000 0.921 130 H CB -0.258 29.540 29.762 0.060 0.000 1.550 130 H HN 0.293 8.585 8.280 0.020 0.000 0.301 131 H N 2.327 121.428 119.070 0.051 0.000 3.125 131 H HA -0.172 4.364 4.556 -0.033 0.000 0.310 131 H C 0.574 175.999 175.328 0.162 0.000 0.980 131 H CA 0.675 56.740 56.048 0.030 0.000 1.422 131 H CB 0.539 30.291 29.762 -0.018 0.000 1.432 131 H HN 0.086 8.479 8.280 0.188 0.000 0.577 132 H N 4.248 123.274 119.070 -0.074 0.000 2.889 132 H HA -0.254 4.483 4.556 0.302 0.000 0.383 132 H C -0.346 175.168 175.328 0.311 0.000 1.433 132 H CA 0.860 56.999 56.048 0.153 0.000 1.461 132 H CB 0.726 30.512 29.762 0.039 0.000 1.475 132 H HN 0.454 8.435 8.280 -0.498 0.000 0.611 133 H N -3.525 115.478 119.070 -0.111 0.000 3.003 133 H HA 0.350 4.928 4.556 0.037 0.000 0.327 133 H C -1.855 173.152 175.328 -0.536 0.000 1.353 133 H CA -1.000 54.965 56.048 -0.138 0.000 1.142 133 H CB 2.392 32.120 29.762 -0.058 0.000 1.864 133 H HN 0.590 8.864 8.280 -0.010 0.000 0.529 134 H N 0.000 119.092 119.070 0.037 0.000 2.539 134 H HA 0.000 4.470 4.556 -0.143 0.000 0.296 134 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 134 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 134 H HN 0.000 8.359 8.280 0.131 0.000 0.496