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 2hq3_1_A DATA FIRST_RESID 35 DATA SEQUENCE KAQIFLEGSP APLFFSQVRD AIAYARGPEQ IAPILVIYVN DMGAAGATWD DATA SEQUENCE QPGDGNWIAA DKAFYVVGSA RRGGMGAPEA VPFSSRDEAA AFVLAEGGQV DATA SEQUENCE LALADITDAM VLTPVETGSE PRADDE 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 35 K HA 0.000 4.326 4.320 0.010 0.000 0.191 35 K C 0.000 176.607 176.600 0.011 0.000 0.988 35 K CA 0.000 56.291 56.287 0.007 0.000 0.838 35 K CB 0.000 32.504 32.500 0.007 0.000 1.064 36 A N 1.784 124.615 122.820 0.018 0.000 2.449 36 A HA 0.773 5.223 4.320 0.021 -0.117 0.302 36 A C -2.903 174.699 177.584 0.031 0.000 1.048 36 A CA -1.305 50.746 52.037 0.022 0.000 0.708 36 A CB 4.256 23.268 19.000 0.021 0.000 1.274 36 A HN 0.760 8.921 8.150 0.020 0.000 0.410 37 Q N 0.068 119.888 119.800 0.034 0.000 2.309 37 Q HA 1.089 5.680 4.340 0.039 -0.227 0.273 37 Q C -1.768 174.257 176.000 0.042 0.000 1.040 37 Q CA -1.963 53.863 55.803 0.039 0.000 0.834 37 Q CB 3.873 32.634 28.738 0.039 0.000 1.345 37 Q HN 1.000 9.289 8.270 0.032 0.000 0.414 38 I N -3.453 117.141 120.570 0.040 0.000 2.474 38 I HA 0.530 4.728 4.170 0.047 0.000 0.294 38 I C -2.667 173.488 176.117 0.063 0.000 1.005 38 I CA -1.975 59.351 61.300 0.044 0.000 1.113 38 I CB 3.224 41.239 38.000 0.025 0.000 1.289 38 I HN 0.883 9.005 8.210 0.035 0.109 0.436 39 F N 6.895 126.848 119.950 0.005 0.000 2.404 39 F HA 0.350 4.878 4.527 0.002 0.000 0.354 39 F C -2.229 173.571 175.800 0.001 0.000 1.122 39 F CA -1.848 56.154 58.000 0.004 0.000 1.080 39 F CB 2.788 41.793 39.000 0.008 0.000 1.131 39 F HN 0.749 9.007 8.300 0.106 0.105 0.471 40 L N 6.623 127.734 121.223 -0.187 0.000 2.357 40 L HA 0.263 4.694 4.340 -0.056 -0.124 0.273 40 L C -0.116 176.670 176.870 -0.139 0.000 1.080 40 L CA -0.936 53.834 54.840 -0.118 0.000 0.803 40 L CB 1.245 43.251 42.059 -0.088 0.000 1.174 40 L HN 0.506 8.580 8.230 -0.260 0.000 0.443 41 E N 3.953 124.117 120.200 -0.059 0.000 2.324 41 E HA -0.162 4.174 4.350 -0.023 0.000 0.271 41 E C 0.110 176.686 176.600 -0.041 0.000 1.028 41 E CA 1.053 57.432 56.400 -0.034 0.000 0.890 41 E CB 0.711 30.404 29.700 -0.011 0.000 1.004 41 E HN 0.553 8.771 8.360 -0.039 0.119 0.431 42 G N 3.383 112.161 108.800 -0.036 0.000 2.299 42 G HA2 -0.340 3.610 3.960 -0.017 0.000 0.237 42 G HA3 -0.340 3.605 3.960 -0.025 0.000 0.237 42 G C -0.540 174.333 174.900 -0.044 0.000 1.027 42 G CA -0.199 44.883 45.100 -0.029 0.000 0.619 42 G HN 0.286 8.560 8.290 -0.026 0.000 0.513 43 S N 1.749 117.402 115.700 -0.078 0.000 2.475 43 S HA 0.328 4.766 4.470 -0.053 0.000 0.281 43 S C -1.439 173.087 174.600 -0.124 0.000 1.198 43 S CA -3.645 54.503 58.200 -0.086 0.000 1.063 43 S CB 1.210 64.356 63.200 -0.089 0.000 0.972 43 S HN -0.633 7.504 8.310 -0.092 0.117 0.486 44 P HA 0.139 4.565 4.420 0.011 0.000 0.249 44 P C -1.381 175.923 177.300 0.007 0.000 1.229 44 P CA -0.255 62.838 63.100 -0.012 0.000 0.788 44 P CB 0.093 31.797 31.700 0.007 0.000 1.072 45 A N 0.886 123.689 122.820 -0.028 0.000 2.331 45 A HA 0.383 4.719 4.320 0.027 0.000 0.320 45 A C -2.971 174.606 177.584 -0.011 0.000 1.138 45 A CA -2.636 49.400 52.037 -0.002 0.000 0.790 45 A CB 0.914 19.911 19.000 -0.005 0.000 1.206 45 A HN -0.691 7.333 8.150 -0.061 0.090 0.470 46 P HA 0.306 4.895 4.420 0.035 -0.148 0.290 46 P C -1.733 175.573 177.300 0.011 0.000 1.275 46 P CA -1.441 61.684 63.100 0.041 0.000 0.841 46 P CB 1.427 33.174 31.700 0.079 0.000 1.042 47 L N 3.969 125.201 121.223 0.016 0.000 2.255 47 L HA 0.358 4.713 4.340 0.025 0.000 0.289 47 L C -1.681 175.211 176.870 0.038 0.000 1.046 47 L CA -0.645 54.207 54.840 0.021 0.000 0.816 47 L CB 1.163 43.229 42.059 0.011 0.000 1.197 47 L HN 0.636 8.878 8.230 0.019 0.000 0.427 48 F N 3.357 123.317 119.950 0.017 0.000 2.480 48 F HA 0.915 5.606 4.527 0.021 -0.152 0.329 48 F C -1.115 174.697 175.800 0.021 0.000 1.091 48 F CA -5.404 52.608 58.000 0.019 0.000 0.972 48 F CB 1.109 40.120 39.000 0.018 0.000 1.150 48 F HN -0.160 8.206 8.300 0.110 0.000 0.467 49 F N 1.762 121.725 119.950 0.022 0.000 2.619 49 F HA 0.371 4.897 4.527 -0.002 0.000 0.308 49 F C -0.219 175.587 175.800 0.009 0.000 1.097 49 F CA -1.423 56.582 58.000 0.007 0.000 0.953 49 F CB 3.884 42.889 39.000 0.007 0.000 1.287 49 F HN 0.781 9.105 8.300 0.040 0.000 0.446 50 S N 3.231 118.928 115.700 -0.005 0.000 2.368 50 S HA -0.258 4.216 4.470 0.007 0.000 0.225 50 S C 0.161 174.772 174.600 0.019 0.000 1.030 50 S CA 3.060 61.263 58.200 0.005 0.000 0.999 50 S CB 0.068 63.269 63.200 0.003 0.000 0.844 50 S HN 0.207 8.500 8.310 -0.027 0.000 0.459 51 Q N 0.708 120.522 119.800 0.023 0.000 2.307 51 Q HA -0.060 4.309 4.340 0.048 0.000 0.261 51 Q C 0.621 176.640 176.000 0.030 0.000 1.051 51 Q CA -0.433 55.393 55.803 0.038 0.000 0.911 51 Q CB -0.036 28.729 28.738 0.044 0.000 1.227 51 Q HN 0.147 8.422 8.270 0.009 0.000 0.418 52 V N 6.435 126.363 119.914 0.023 0.000 2.261 52 V HA -0.500 3.630 4.120 0.017 0.000 0.246 52 V C 1.467 177.573 176.094 0.021 0.000 1.047 52 V CA 4.445 66.754 62.300 0.016 0.000 1.015 52 V CB -0.179 31.645 31.823 0.001 0.000 0.642 52 V HN 0.389 8.592 8.190 0.022 0.000 0.446 53 R N -2.760 117.754 120.500 0.023 0.000 2.127 53 R HA -0.347 4.009 4.340 0.027 0.000 0.238 53 R C 1.698 178.015 176.300 0.028 0.000 1.134 53 R CA 2.754 58.870 56.100 0.027 0.000 0.975 53 R CB -1.465 28.852 30.300 0.028 0.000 0.865 53 R HN 0.339 8.622 8.270 0.022 0.000 0.447 54 D N -1.809 118.608 120.400 0.029 0.000 2.120 54 D HA -0.203 4.451 4.640 0.024 0.000 0.202 54 D C 1.513 177.825 176.300 0.021 0.000 0.972 54 D CA 3.574 57.589 54.000 0.025 0.000 0.837 54 D CB -0.146 40.671 40.800 0.028 0.000 0.989 54 D HN -0.759 7.492 8.370 0.032 0.139 0.469 55 A N -0.625 122.207 122.820 0.020 0.000 1.930 55 A HA -0.164 4.157 4.320 0.001 0.000 0.217 55 A C 2.301 179.898 177.584 0.021 0.000 1.175 55 A CA 3.123 55.169 52.037 0.015 0.000 0.627 55 A CB -0.453 18.559 19.000 0.020 0.000 0.815 55 A HN -0.482 7.683 8.150 0.025 0.000 0.443 56 I N -5.695 114.891 120.570 0.027 0.000 2.394 56 I HA -0.442 3.746 4.170 0.031 0.000 0.251 56 I C 1.277 177.409 176.117 0.025 0.000 1.136 56 I CA 2.888 64.208 61.300 0.033 0.000 1.425 56 I CB -0.549 37.484 38.000 0.055 0.000 1.079 56 I HN 0.138 8.365 8.210 0.028 0.000 0.425 57 A N 0.008 122.842 122.820 0.023 0.000 1.902 57 A HA -0.268 4.062 4.320 0.015 0.000 0.217 57 A C 2.535 180.127 177.584 0.013 0.000 1.181 57 A CA 2.659 54.706 52.037 0.017 0.000 0.623 57 A CB -0.820 18.191 19.000 0.017 0.000 0.818 57 A HN -0.563 7.505 8.150 0.025 0.097 0.443 58 Y N -0.747 119.557 120.300 0.007 0.000 2.224 58 Y HA -0.400 4.151 4.550 0.002 0.000 0.289 58 Y C 2.279 178.181 175.900 0.002 0.000 1.146 58 Y CA 3.421 61.523 58.100 0.003 0.000 1.182 58 Y CB -0.441 38.020 38.460 0.002 0.000 0.983 58 Y HN -0.317 7.900 8.280 0.027 0.079 0.524 59 A N -3.564 119.263 122.820 0.012 0.000 2.121 59 A HA -0.240 4.083 4.320 0.005 0.000 0.218 59 A C 0.164 177.748 177.584 0.000 0.000 1.154 59 A CA 2.122 54.163 52.037 0.006 0.000 0.679 59 A CB -0.634 18.371 19.000 0.009 0.000 0.795 59 A HN -0.457 7.596 8.150 0.016 0.106 0.458 60 R N -3.736 116.764 120.500 0.000 0.000 2.359 60 R HA -0.007 4.329 4.340 -0.006 0.000 0.231 60 R C 0.086 176.384 176.300 -0.003 0.000 0.913 60 R CA 0.183 56.280 56.100 -0.004 0.000 1.075 60 R CB 0.257 30.555 30.300 -0.004 0.000 1.087 60 R HN -0.499 7.584 8.270 0.004 0.189 0.515 61 G N -0.791 108.008 108.800 -0.003 0.000 4.339 61 G HA2 0.161 4.119 3.960 -0.004 0.000 0.163 61 G HA3 0.161 4.119 3.960 -0.004 0.000 0.163 61 G C -2.299 172.597 174.900 -0.005 0.000 1.118 61 G CA 1.275 46.372 45.100 -0.004 0.000 1.022 61 G HN -0.323 7.895 8.290 -0.002 0.071 0.337 62 P HA -0.063 4.352 4.420 -0.009 0.000 0.234 62 P C -0.582 176.713 177.300 -0.008 0.000 1.162 62 P CA 0.212 63.305 63.100 -0.011 0.000 0.759 62 P CB -0.256 31.430 31.700 -0.024 0.000 0.813 63 E N -1.020 119.177 120.200 -0.005 0.000 2.175 63 E HA -0.205 4.143 4.350 -0.004 0.000 0.247 63 E C 0.187 176.782 176.600 -0.007 0.000 1.259 63 E CA 0.442 56.839 56.400 -0.005 0.000 0.969 63 E CB -1.945 27.751 29.700 -0.006 0.000 1.051 63 E HN -0.425 7.806 8.360 -0.005 0.126 0.448 64 Q N 1.741 121.536 119.800 -0.008 0.000 2.187 64 Q HA -0.174 4.162 4.340 -0.008 0.000 0.199 64 Q C 1.134 177.128 176.000 -0.009 0.000 0.957 64 Q CA 1.581 57.379 55.803 -0.008 0.000 0.857 64 Q CB 0.136 28.869 28.738 -0.008 0.000 0.929 64 Q HN 0.296 8.561 8.270 -0.008 0.000 0.453 65 I N -4.582 115.982 120.570 -0.011 0.000 4.706 65 I HA 0.218 4.383 4.170 -0.009 0.000 0.321 65 I C -1.779 174.330 176.117 -0.014 0.000 1.249 65 I CA -0.453 60.840 61.300 -0.011 0.000 1.321 65 I CB 2.051 40.045 38.000 -0.011 0.000 1.342 65 I HN -0.370 7.834 8.210 -0.011 0.000 0.463 66 A N -0.347 122.463 122.820 -0.017 0.000 2.401 66 A HA 0.425 4.735 4.320 -0.018 0.000 0.310 66 A C -2.755 174.818 177.584 -0.019 0.000 1.075 66 A CA -2.409 49.615 52.037 -0.021 0.000 0.746 66 A CB 0.859 19.840 19.000 -0.031 0.000 1.277 66 A HN -0.639 7.464 8.150 -0.017 0.037 0.425 67 P HA 0.175 4.589 4.420 -0.010 0.000 0.274 67 P C -0.647 176.645 177.300 -0.014 0.000 1.237 67 P CA -1.454 61.638 63.100 -0.012 0.000 0.793 67 P CB 0.836 32.530 31.700 -0.009 0.000 0.977 68 I N -4.481 116.085 120.570 -0.008 0.000 2.452 68 I HA 0.000 4.167 4.170 -0.006 0.000 0.287 68 I C -0.752 175.369 176.117 0.005 0.000 1.079 68 I CA 0.203 61.502 61.300 -0.002 0.000 1.387 68 I CB -0.271 37.730 38.000 0.002 0.000 1.404 68 I HN 0.064 8.270 8.210 -0.006 0.000 0.522 69 L N 8.091 129.324 121.223 0.017 0.000 2.130 69 L HA 0.227 4.578 4.340 0.019 0.000 0.200 69 L C -1.127 175.763 176.870 0.032 0.000 1.075 69 L CA 2.191 57.050 54.840 0.032 0.000 0.768 69 L CB 1.438 43.534 42.059 0.062 0.000 0.933 69 L HN 0.702 8.942 8.230 0.016 0.000 0.451 70 V N -5.453 114.489 119.914 0.047 0.000 3.000 70 V HA 0.261 4.384 4.120 0.005 0.000 0.300 70 V C -2.791 173.314 176.094 0.019 0.000 1.251 70 V CA -0.602 61.709 62.300 0.018 0.000 0.972 70 V CB 4.311 36.132 31.823 -0.003 0.000 1.065 70 V HN -0.688 7.547 8.190 0.073 0.000 0.431 71 I N 6.612 127.180 120.570 -0.003 0.000 2.404 71 I HA 0.594 4.886 4.170 0.026 -0.106 0.293 71 I C -2.595 173.512 176.117 -0.016 0.000 0.992 71 I CA -1.934 59.370 61.300 0.007 0.000 1.149 71 I CB 2.404 40.414 38.000 0.017 0.000 1.315 71 I HN 0.096 8.299 8.210 -0.010 0.000 0.446 72 Y N 6.939 127.251 120.300 0.020 0.000 2.352 72 Y HA 0.671 5.400 4.550 0.010 -0.174 0.339 72 Y C -0.752 175.158 175.900 0.016 0.000 0.992 72 Y CA -1.897 56.211 58.100 0.014 0.000 1.100 72 Y CB 2.396 40.862 38.460 0.010 0.000 1.192 72 Y HN 0.813 9.117 8.280 0.040 0.000 0.458 73 V N -4.006 115.924 119.914 0.027 0.000 2.823 73 V HA 0.659 4.894 4.120 0.019 -0.103 0.312 73 V C -1.546 174.556 176.094 0.013 0.000 1.072 73 V CA -3.134 59.175 62.300 0.016 0.000 0.937 73 V CB 3.515 35.340 31.823 0.003 0.000 1.013 73 V HN 1.055 9.260 8.190 0.025 0.000 0.430 74 N N 4.498 123.202 118.700 0.007 0.000 2.439 74 N HA 0.201 5.137 4.740 0.011 -0.190 0.243 74 N C -1.046 174.454 175.510 -0.017 0.000 1.088 74 N CA -0.110 52.941 53.050 0.001 0.000 0.940 74 N CB 1.027 39.512 38.487 -0.003 0.000 1.180 74 N HN 0.721 8.981 8.380 0.007 0.124 0.505 75 D N 5.505 125.891 120.400 -0.023 0.000 2.402 75 D HA -0.188 4.404 4.640 -0.080 0.000 0.268 75 D C -1.403 174.860 176.300 -0.060 0.000 1.294 75 D CA 1.613 55.578 54.000 -0.059 0.000 0.945 75 D CB 0.568 41.336 40.800 -0.053 0.000 1.112 75 D HN 0.658 8.933 8.370 -0.008 0.090 0.517 76 M N 5.343 124.899 119.600 -0.073 0.000 2.483 76 M HA 0.211 4.664 4.480 -0.044 0.000 0.251 76 M C -1.906 174.362 176.300 -0.052 0.000 1.157 76 M CA -0.136 55.133 55.300 -0.050 0.000 0.837 76 M CB 2.164 34.746 32.600 -0.030 0.000 2.535 76 M HN 0.446 8.683 8.290 -0.089 0.000 0.374 77 G N 0.748 109.514 108.800 -0.056 0.000 3.919 77 G HA2 0.130 4.073 3.960 -0.030 0.000 0.284 77 G HA3 0.130 4.067 3.960 -0.039 0.000 0.284 77 G C -2.752 172.141 174.900 -0.013 0.000 2.841 77 G CA 0.876 45.955 45.100 -0.037 0.000 0.605 77 G HN 0.118 8.369 8.290 -0.066 0.000 0.337 78 A N 3.002 125.816 122.820 -0.009 0.000 2.260 78 A HA 0.545 4.877 4.320 0.020 0.000 0.314 78 A C -0.981 176.614 177.584 0.019 0.000 1.257 78 A CA -1.547 50.498 52.037 0.014 0.000 0.871 78 A CB 0.104 19.117 19.000 0.021 0.000 1.166 78 A HN 0.234 8.232 8.150 -0.019 0.140 0.522 79 A N 2.180 125.016 122.820 0.027 0.000 3.601 79 A HA -0.298 4.065 4.320 0.072 0.000 0.266 79 A C -0.593 177.005 177.584 0.023 0.000 1.077 79 A CA 1.012 53.072 52.037 0.039 0.000 1.228 79 A CB -0.744 18.274 19.000 0.031 0.000 1.099 79 A HN 0.898 8.958 8.150 0.027 0.106 0.916 80 G N -4.865 103.938 108.800 0.005 0.000 3.855 80 G HA2 -0.095 3.866 3.960 0.002 0.000 0.212 80 G HA3 -0.095 3.857 3.960 -0.013 0.000 0.212 80 G C -1.570 173.319 174.900 -0.018 0.000 1.544 80 G CA 0.922 46.018 45.100 -0.007 0.000 0.913 80 G HN -0.679 7.288 8.290 0.002 0.324 0.691 81 A N 1.426 124.233 122.820 -0.022 0.000 2.610 81 A HA -0.264 4.043 4.320 -0.023 0.000 0.299 81 A C -1.598 175.975 177.584 -0.019 0.000 1.487 81 A CA 0.255 52.278 52.037 -0.022 0.000 0.743 81 A CB -1.755 17.230 19.000 -0.025 0.000 1.070 81 A HN -0.183 7.955 8.150 -0.021 0.000 0.439 82 T N -5.895 108.636 114.554 -0.038 0.000 2.849 82 T HA 0.065 4.395 4.350 -0.033 0.000 0.276 82 T C 0.389 175.068 174.700 -0.034 0.000 0.971 82 T CA -1.645 60.417 62.100 -0.063 0.000 0.949 82 T CB 1.420 70.199 68.868 -0.149 0.000 1.093 82 T HN -0.544 7.680 8.240 -0.043 -0.010 0.545 83 W N -2.335 118.965 121.300 0.001 0.000 2.364 83 W HA -0.173 4.486 4.660 -0.001 0.000 0.281 83 W C -0.153 176.365 176.519 -0.002 0.000 1.219 83 W CA 1.959 59.304 57.345 -0.001 0.000 1.220 83 W CB -0.875 28.586 29.460 0.000 0.000 1.127 83 W HN 0.095 8.253 8.180 -0.036 0.000 0.556 84 D N -1.909 118.447 120.400 -0.073 0.000 2.213 84 D HA -0.120 4.534 4.640 0.023 0.000 0.205 84 D C -0.675 175.612 176.300 -0.023 0.000 0.961 84 D CA 1.243 55.223 54.000 -0.035 0.000 0.853 84 D CB 0.329 41.075 40.800 -0.090 0.000 0.967 84 D HN -0.517 7.663 8.370 -0.246 0.043 0.496 85 Q N -3.651 116.128 119.800 -0.035 0.000 2.873 85 Q HA -0.259 4.115 4.340 -0.026 -0.050 0.029 85 Q C -2.342 173.646 176.000 -0.019 0.000 1.603 85 Q CA 0.424 56.213 55.803 -0.022 0.000 0.223 85 Q CB -1.831 26.900 28.738 -0.011 0.000 2.716 85 Q HN -0.094 8.033 8.270 -0.061 0.107 0.315 86 P HA 0.005 4.418 4.420 -0.011 0.000 0.231 86 P C -0.669 176.626 177.300 -0.008 0.000 1.168 86 P CA -0.178 62.916 63.100 -0.011 0.000 0.779 86 P CB 0.723 32.418 31.700 -0.009 0.000 0.844 87 G N -0.474 108.321 108.800 -0.009 0.000 2.293 87 G HA2 -0.147 3.809 3.960 -0.006 0.000 0.282 87 G HA3 -0.147 3.809 3.960 -0.006 0.000 0.282 87 G C -2.552 172.343 174.900 -0.008 0.000 1.299 87 G CA -0.754 44.342 45.100 -0.007 0.000 1.018 87 G HN -0.760 7.469 8.290 -0.010 0.055 0.478 88 D N 2.073 122.468 120.400 -0.008 0.000 2.345 88 D HA 0.144 4.778 4.640 -0.011 0.000 0.247 88 D C -0.297 175.996 176.300 -0.011 0.000 1.108 88 D CA 1.539 55.532 54.000 -0.010 0.000 0.894 88 D CB 0.992 41.785 40.800 -0.010 0.000 1.203 88 D HN 0.091 8.457 8.370 -0.007 0.000 0.430 89 G N 0.534 109.326 108.800 -0.013 0.000 3.085 89 G HA2 0.143 4.097 3.960 -0.010 0.000 0.264 89 G HA3 0.143 4.262 3.960 -0.013 -0.167 0.264 89 G C -1.911 172.984 174.900 -0.008 0.000 1.206 89 G CA -0.651 44.442 45.100 -0.012 0.000 0.809 89 G HN -0.188 8.094 8.290 -0.013 0.000 0.592 90 N N 0.852 119.552 118.700 -0.001 0.000 2.487 90 N HA 0.360 5.114 4.740 0.023 0.000 0.292 90 N C -0.842 174.691 175.510 0.039 0.000 1.108 90 N CA -0.620 52.442 53.050 0.020 0.000 0.956 90 N CB 2.243 40.742 38.487 0.019 0.000 1.176 90 N HN -0.134 8.242 8.380 -0.008 0.000 0.484 91 W N -1.108 120.190 121.300 -0.005 0.000 2.391 91 W HA 0.716 5.547 4.660 -0.004 -0.173 0.311 91 W C -0.866 175.654 176.519 0.002 0.000 1.087 91 W CA -4.014 53.329 57.345 -0.003 0.000 1.209 91 W CB -0.269 29.188 29.460 -0.004 0.000 1.273 91 W HN -0.066 8.221 8.180 0.178 0.000 0.482 92 I N -4.466 116.118 120.570 0.022 0.000 3.095 92 I HA 0.591 4.756 4.170 -0.007 0.000 0.310 92 I C -2.312 173.812 176.117 0.012 0.000 1.196 92 I CA -2.460 58.844 61.300 0.006 0.000 0.985 92 I CB 4.105 42.109 38.000 0.007 0.000 1.250 92 I HN 0.655 8.883 8.210 0.030 0.000 0.446 93 A N 1.356 124.178 122.820 0.002 0.000 2.343 93 A HA 0.342 4.807 4.320 -0.019 -0.157 0.305 93 A C 0.384 177.965 177.584 -0.004 0.000 1.308 93 A CA -0.893 51.138 52.037 -0.011 0.000 0.949 93 A CB -0.077 18.910 19.000 -0.023 0.000 1.148 93 A HN 0.254 8.403 8.150 -0.002 0.000 0.545 94 A N 6.508 129.331 122.820 0.006 0.000 1.933 94 A HA -0.321 4.014 4.320 0.025 0.000 0.218 94 A C 0.997 178.601 177.584 0.034 0.000 1.175 94 A CA 2.937 54.991 52.037 0.028 0.000 0.628 94 A CB -0.262 18.764 19.000 0.044 0.000 0.814 94 A HN 0.603 8.659 8.150 0.003 0.096 0.444 95 D N -4.747 115.658 120.400 0.010 0.000 2.263 95 D HA -0.225 4.413 4.640 -0.004 0.000 0.208 95 D C -0.459 175.833 176.300 -0.013 0.000 0.971 95 D CA 2.366 56.364 54.000 -0.003 0.000 0.867 95 D CB -0.068 40.728 40.800 -0.008 0.000 0.929 95 D HN -0.490 7.865 8.370 0.002 0.016 0.492 96 K N -2.448 117.943 120.400 -0.016 0.000 2.699 96 K HA 0.160 4.459 4.320 -0.035 0.000 0.210 96 K C -1.389 175.182 176.600 -0.048 0.000 1.076 96 K CA -1.645 54.624 56.287 -0.030 0.000 1.109 96 K CB -0.574 31.912 32.500 -0.024 0.000 0.862 96 K HN -0.566 7.516 8.250 -0.012 0.162 0.470 97 A N -1.535 121.260 122.820 -0.042 0.000 2.475 97 A HA 0.303 4.570 4.320 -0.089 0.000 0.281 97 A C -2.544 174.998 177.584 -0.069 0.000 1.263 97 A CA -1.186 50.820 52.037 -0.052 0.000 0.776 97 A CB 2.709 21.712 19.000 0.005 0.000 1.347 97 A HN -0.469 7.599 8.150 -0.019 0.071 0.443 98 F N -3.543 116.431 119.950 0.040 0.000 2.394 98 F HA 0.131 4.686 4.527 0.047 0.000 0.340 98 F C -1.138 174.693 175.800 0.051 0.000 1.105 98 F CA -0.248 57.779 58.000 0.044 0.000 1.124 98 F CB 1.807 40.823 39.000 0.028 0.000 1.145 98 F HN -0.061 8.283 8.300 0.072 0.000 0.505 99 Y N 1.943 122.281 120.300 0.063 0.000 2.409 99 Y HA 0.421 5.152 4.550 0.037 -0.158 0.343 99 Y C -1.761 174.160 175.900 0.035 0.000 0.973 99 Y CA -1.172 56.951 58.100 0.038 0.000 1.064 99 Y CB 3.858 42.331 38.460 0.022 0.000 1.207 99 Y HN 1.058 9.308 8.280 0.138 0.113 0.452 100 V N 3.975 123.915 119.914 0.044 0.000 2.384 100 V HA 0.782 5.147 4.120 0.046 -0.217 0.287 100 V C -2.037 174.080 176.094 0.039 0.000 1.020 100 V CA -3.023 59.300 62.300 0.038 0.000 0.850 100 V CB 2.931 34.769 31.823 0.025 0.000 0.987 100 V HN 0.728 8.924 8.190 0.010 0.000 0.436 101 V N 9.690 129.630 119.914 0.044 0.000 2.333 101 V HA 0.240 4.384 4.120 0.040 0.000 0.274 101 V C -0.967 175.151 176.094 0.040 0.000 1.028 101 V CA -1.371 60.953 62.300 0.040 0.000 0.851 101 V CB 0.743 32.586 31.823 0.034 0.000 1.000 101 V HN 0.353 8.569 8.190 0.043 0.000 0.456 102 G N 5.540 114.368 108.800 0.046 0.000 2.364 102 G HA2 0.008 4.088 3.960 0.049 0.000 0.267 102 G HA3 0.008 4.003 3.960 0.058 0.000 0.267 102 G C -1.013 173.904 174.900 0.029 0.000 1.233 102 G CA 0.021 45.149 45.100 0.047 0.000 0.885 102 G HN 0.437 8.755 8.290 0.045 0.000 0.490 103 S N 5.928 121.641 115.700 0.021 0.000 2.470 103 S HA -0.016 4.463 4.470 0.015 0.000 0.222 103 S C 0.712 175.318 174.600 0.010 0.000 1.024 103 S CA 1.979 60.187 58.200 0.014 0.000 0.931 103 S CB 0.940 64.147 63.200 0.011 0.000 0.791 103 S HN -0.059 8.212 8.310 0.021 0.052 0.513 104 A N 0.295 123.119 122.820 0.007 0.000 1.903 104 A HA 0.032 4.353 4.320 0.002 0.000 0.213 104 A C -0.089 177.497 177.584 0.003 0.000 1.185 104 A CA 1.424 53.462 52.037 0.002 0.000 0.628 104 A CB 0.500 19.496 19.000 -0.006 0.000 0.830 104 A HN -0.815 7.340 8.150 0.008 0.000 0.446 105 R N -0.801 119.704 120.500 0.007 0.000 2.422 105 R HA 0.309 4.654 4.340 0.008 0.000 0.307 105 R C -1.570 174.742 176.300 0.020 0.000 1.004 105 R CA -0.571 55.536 56.100 0.010 0.000 0.882 105 R CB 0.646 30.950 30.300 0.006 0.000 1.164 105 R HN 0.059 8.335 8.270 0.009 0.000 0.489 106 R N 1.827 122.339 120.500 0.021 0.000 4.495 106 R HA 0.020 4.376 4.340 0.026 0.000 0.211 106 R C -0.958 175.353 176.300 0.019 0.000 0.884 106 R CA 0.239 56.354 56.100 0.024 0.000 0.622 106 R CB 0.693 31.009 30.300 0.027 0.000 1.902 106 R HN -0.191 8.089 8.270 0.018 0.000 0.356 107 G N -1.184 107.627 108.800 0.018 0.000 2.784 107 G HA2 0.228 4.197 3.960 0.015 0.000 0.208 107 G HA3 0.228 4.308 3.960 0.017 -0.111 0.208 107 G C 0.320 175.228 174.900 0.014 0.000 1.120 107 G CA -0.780 44.330 45.100 0.016 0.000 0.774 107 G HN 0.352 8.654 8.290 0.019 0.000 0.528 108 G N 2.855 111.663 108.800 0.013 0.000 3.356 108 G HA2 -0.581 3.386 3.960 0.012 0.000 0.377 108 G HA3 -0.581 3.385 3.960 0.011 0.000 0.377 108 G C 0.712 175.617 174.900 0.010 0.000 2.038 108 G CA 2.383 47.490 45.100 0.011 0.000 2.303 108 G HN 0.443 8.664 8.290 0.014 0.078 0.974 109 M N 2.186 121.792 119.600 0.009 0.000 2.428 109 M HA 0.108 4.592 4.480 0.007 0.000 0.239 109 M C -0.041 176.264 176.300 0.008 0.000 1.121 109 M CA 0.254 55.559 55.300 0.008 0.000 1.019 109 M CB 0.431 33.035 32.600 0.007 0.000 1.485 109 M HN -0.168 8.100 8.290 0.009 0.027 0.484 110 G N 0.315 109.121 108.800 0.010 0.000 3.359 110 G HA2 0.192 4.157 3.960 0.009 0.000 0.187 110 G HA3 0.192 4.158 3.960 0.011 0.000 0.187 110 G C -2.215 172.692 174.900 0.012 0.000 1.294 110 G CA -0.156 44.950 45.100 0.010 0.000 0.769 110 G HN 0.010 8.047 8.290 0.011 0.259 0.733 111 A N 2.104 124.932 122.820 0.014 0.000 2.444 111 A HA 0.364 4.693 4.320 0.014 0.000 0.332 111 A C -2.105 175.490 177.584 0.018 0.000 1.430 111 A CA -2.120 49.926 52.037 0.016 0.000 0.975 111 A CB -0.164 18.846 19.000 0.017 0.000 1.147 111 A HN 0.059 8.218 8.150 0.015 0.000 0.524 112 P HA 0.012 4.545 4.420 0.020 -0.101 0.268 112 P C -1.679 175.634 177.300 0.023 0.000 1.204 112 P CA -0.407 62.705 63.100 0.020 0.000 0.768 112 P CB 0.763 32.474 31.700 0.018 0.000 0.842 113 E N 2.687 122.901 120.200 0.025 0.000 2.199 113 E HA 0.204 4.569 4.350 0.026 0.000 0.269 113 E C -1.738 174.876 176.600 0.024 0.000 0.899 113 E CA -1.287 55.128 56.400 0.024 0.000 0.772 113 E CB 3.653 33.367 29.700 0.023 0.000 1.155 113 E HN 0.152 8.527 8.360 0.025 0.000 0.408 114 A N 3.420 126.256 122.820 0.026 0.000 2.292 114 A HA 0.347 4.686 4.320 0.031 0.000 0.319 114 A C -1.144 176.434 177.584 -0.010 0.000 1.206 114 A CA -1.297 50.758 52.037 0.030 0.000 0.835 114 A CB 1.729 20.778 19.000 0.083 0.000 1.164 114 A HN 0.288 8.454 8.150 0.028 0.000 0.505 115 V N 3.764 123.657 119.914 -0.036 0.000 2.318 115 V HA 0.293 4.374 4.120 -0.064 0.000 0.271 115 V C -2.228 173.809 176.094 -0.096 0.000 1.030 115 V CA -3.840 58.417 62.300 -0.071 0.000 0.844 115 V CB 0.510 32.264 31.823 -0.114 0.000 1.015 115 V HN 0.031 8.209 8.190 -0.020 0.000 0.460 116 P HA 0.561 5.024 4.420 -0.233 -0.182 0.293 116 P C -1.704 175.555 177.300 -0.068 0.000 1.313 116 P CA -1.218 61.772 63.100 -0.183 0.000 0.787 116 P CB 0.114 31.682 31.700 -0.221 0.000 0.910 117 F N 4.768 124.698 119.950 -0.033 0.000 2.577 117 F HA 0.290 4.962 4.527 -0.009 -0.151 0.318 117 F C -0.223 175.598 175.800 0.035 0.000 1.065 117 F CA -1.298 56.701 58.000 -0.001 0.000 0.929 117 F CB 4.986 43.986 39.000 -0.001 0.000 1.237 117 F HN 0.920 9.130 8.300 0.040 0.113 0.468 118 S N 1.763 117.516 115.700 0.087 0.000 2.425 118 S HA -0.105 4.409 4.470 0.075 0.000 0.225 118 S C -0.251 174.417 174.600 0.113 0.000 1.024 118 S CA 1.283 59.532 58.200 0.082 0.000 0.951 118 S CB 0.501 63.728 63.200 0.046 0.000 0.796 118 S HN 0.139 8.657 8.310 0.059 -0.173 0.498 119 S N 1.024 116.783 115.700 0.098 0.000 2.438 119 S HA 0.139 4.632 4.470 0.038 0.000 0.293 119 S C -0.263 174.319 174.600 -0.031 0.000 1.141 119 S CA -0.564 57.659 58.200 0.039 0.000 1.080 119 S CB 0.992 64.206 63.200 0.024 0.000 0.978 119 S HN -0.241 8.126 8.310 0.132 0.022 0.479 120 R N 7.126 127.535 120.500 -0.151 0.000 2.073 120 R HA -0.389 3.752 4.340 -0.331 0.000 0.234 120 R C 0.396 176.611 176.300 -0.142 0.000 1.134 120 R CA 4.195 60.114 56.100 -0.301 0.000 0.952 120 R CB -0.399 29.622 30.300 -0.464 0.000 0.850 120 R HN 0.698 8.893 8.270 -0.126 0.000 0.433 121 D N -2.506 117.835 120.400 -0.099 0.000 2.218 121 D HA -0.171 4.432 4.640 -0.062 0.000 0.204 121 D C 2.093 178.352 176.300 -0.068 0.000 0.976 121 D CA 3.037 56.997 54.000 -0.067 0.000 0.853 121 D CB -1.494 39.279 40.800 -0.045 0.000 0.939 121 D HN 0.310 8.624 8.370 -0.093 0.000 0.481 122 E N -0.333 119.812 120.200 -0.092 0.000 2.072 122 E HA -0.223 4.072 4.350 -0.092 0.000 0.191 122 E C 2.146 178.645 176.600 -0.169 0.000 0.985 122 E CA 2.904 59.218 56.400 -0.144 0.000 0.801 122 E CB -0.789 28.779 29.700 -0.218 0.000 0.750 122 E HN 0.516 8.809 8.360 -0.084 0.016 0.452 123 A N -0.762 121.965 122.820 -0.154 0.000 1.930 123 A HA -0.111 4.161 4.320 -0.079 0.000 0.217 123 A C 2.026 179.594 177.584 -0.027 0.000 1.175 123 A CA 2.577 54.569 52.037 -0.076 0.000 0.627 123 A CB -0.958 18.023 19.000 -0.032 0.000 0.815 123 A HN -0.727 7.247 8.150 -0.145 0.090 0.443 124 A N -2.188 120.608 122.820 -0.039 0.000 1.930 124 A HA -0.259 4.055 4.320 -0.010 0.000 0.217 124 A C 1.803 179.378 177.584 -0.014 0.000 1.175 124 A CA 2.749 54.773 52.037 -0.022 0.000 0.627 124 A CB -0.632 18.349 19.000 -0.031 0.000 0.815 124 A HN 0.400 8.333 8.150 -0.061 0.180 0.443 125 A N -1.151 121.656 122.820 -0.022 0.000 1.972 125 A HA -0.246 4.065 4.320 -0.016 0.000 0.219 125 A C 1.689 179.271 177.584 -0.003 0.000 1.169 125 A CA 2.762 54.789 52.037 -0.016 0.000 0.635 125 A CB -0.833 18.154 19.000 -0.021 0.000 0.810 125 A HN 0.003 7.946 8.150 -0.037 0.184 0.446 126 F N -0.842 119.090 119.950 -0.032 0.000 2.171 126 F HA -0.367 4.152 4.527 -0.014 0.000 0.300 126 F C 1.314 177.108 175.800 -0.011 0.000 1.090 126 F CA 3.745 61.734 58.000 -0.018 0.000 1.293 126 F CB 0.423 39.414 39.000 -0.015 0.000 1.013 126 F HN -0.488 7.726 8.300 0.020 0.099 0.486 127 V N -1.050 118.876 119.914 0.021 0.000 2.548 127 V HA -0.490 3.670 4.120 0.005 -0.038 0.249 127 V C 1.141 177.227 176.094 -0.013 0.000 1.055 127 V CA 4.218 66.521 62.300 0.005 0.000 1.065 127 V CB -0.155 31.675 31.823 0.012 0.000 0.681 127 V HN -0.620 7.489 8.190 0.032 0.100 0.462 128 L N -1.503 119.711 121.223 -0.014 0.000 2.042 128 L HA -0.359 3.974 4.340 -0.013 0.000 0.210 128 L C 1.453 178.309 176.870 -0.023 0.000 1.076 128 L CA 2.882 57.712 54.840 -0.016 0.000 0.749 128 L CB 0.006 42.056 42.059 -0.015 0.000 0.893 128 L HN -0.210 7.907 8.230 -0.010 0.107 0.432 129 A N -3.478 119.321 122.820 -0.035 0.000 1.878 129 A HA -0.125 4.176 4.320 -0.030 0.000 0.213 129 A C 0.465 178.019 177.584 -0.049 0.000 1.192 129 A CA 2.268 54.280 52.037 -0.043 0.000 0.619 129 A CB 0.691 19.658 19.000 -0.055 0.000 0.837 129 A HN -0.345 7.775 8.150 -0.039 0.006 0.446 130 E N -6.038 114.121 120.200 -0.069 0.000 3.769 130 E HA 0.055 4.385 4.350 -0.034 0.000 0.265 130 E C 0.973 177.552 176.600 -0.035 0.000 1.260 130 E CA -0.330 56.038 56.400 -0.055 0.000 1.835 130 E CB 0.668 30.326 29.700 -0.070 0.000 1.819 130 E HN 0.112 8.309 8.360 -0.086 0.111 0.824 131 G N 0.735 109.512 108.800 -0.039 0.000 2.477 131 G HA2 -0.389 3.622 3.960 0.085 0.000 0.740 131 G HA3 -0.389 3.671 3.960 0.053 -0.068 0.740 131 G C -0.274 174.641 174.900 0.025 0.000 1.399 131 G CA 1.171 46.292 45.100 0.035 0.000 0.902 131 G HN -0.452 7.773 8.290 -0.109 0.000 0.507 132 G N -0.731 108.086 108.800 0.029 0.000 3.121 132 G HA2 0.176 4.144 3.960 0.014 0.000 0.133 132 G HA3 0.176 4.342 3.960 0.022 -0.192 0.133 132 G C -1.821 173.090 174.900 0.019 0.000 1.398 132 G CA 0.451 45.563 45.100 0.020 0.000 1.037 132 G HN 0.240 8.552 8.290 0.037 0.000 0.644 133 Q N 1.051 120.866 119.800 0.024 0.000 2.375 133 Q HA 0.327 4.678 4.340 0.018 0.000 0.271 133 Q C -1.662 174.355 176.000 0.029 0.000 1.074 133 Q CA -1.482 54.334 55.803 0.022 0.000 0.808 133 Q CB 3.190 31.939 28.738 0.019 0.000 1.327 133 Q HN -0.141 8.145 8.270 0.027 0.000 0.441 134 V N 4.453 124.383 119.914 0.027 0.000 2.350 134 V HA 0.730 5.082 4.120 0.044 -0.206 0.276 134 V C -0.183 175.938 176.094 0.046 0.000 1.028 134 V CA -0.605 61.717 62.300 0.037 0.000 0.860 134 V CB -0.051 31.787 31.823 0.024 0.000 0.990 134 V HN 0.365 8.568 8.190 0.021 0.000 0.453 135 L N 4.270 125.528 121.223 0.057 0.000 2.359 135 L HA 0.658 5.027 4.340 0.048 0.000 0.256 135 L C -2.133 174.770 176.870 0.055 0.000 1.026 135 L CA -2.071 52.798 54.840 0.048 0.000 0.828 135 L CB 3.316 45.392 42.059 0.028 0.000 1.406 135 L HN 0.778 8.943 8.230 0.065 0.105 0.413 136 A N -1.691 121.146 122.820 0.028 0.000 2.271 136 A HA 0.655 5.160 4.320 0.016 -0.175 0.288 136 A C 1.598 179.170 177.584 -0.019 0.000 1.094 136 A CA -1.333 50.706 52.037 0.003 0.000 0.828 136 A CB 1.339 20.324 19.000 -0.024 0.000 1.091 136 A HN 0.183 8.346 8.150 0.022 0.000 0.493 137 L N 0.421 121.623 121.223 -0.035 0.000 2.131 137 L HA -0.269 3.978 4.340 -0.156 0.000 0.210 137 L C 1.703 178.543 176.870 -0.050 0.000 1.092 137 L CA 3.096 57.887 54.840 -0.082 0.000 0.759 137 L CB 0.095 42.118 42.059 -0.060 0.000 0.903 137 L HN 0.287 8.509 8.230 -0.014 0.000 0.435 138 A N -3.259 119.542 122.820 -0.032 0.000 2.168 138 A HA -0.160 4.146 4.320 -0.022 0.000 0.215 138 A C -0.217 177.357 177.584 -0.018 0.000 1.152 138 A CA 1.693 53.716 52.037 -0.022 0.000 0.716 138 A CB -0.432 18.557 19.000 -0.018 0.000 0.794 138 A HN 0.190 8.308 8.150 -0.030 0.014 0.465 139 D N -3.297 117.092 120.400 -0.018 0.000 2.501 139 D HA 0.143 4.778 4.640 -0.008 0.000 0.224 139 D C -1.472 174.821 176.300 -0.011 0.000 1.202 139 D CA -1.087 52.907 54.000 -0.010 0.000 0.829 139 D CB 0.855 41.654 40.800 -0.001 0.000 1.023 139 D HN -0.377 7.757 8.370 -0.023 0.223 0.499 140 I N 1.221 121.777 120.570 -0.023 0.000 2.517 140 I HA -0.140 4.020 4.170 -0.017 0.000 0.285 140 I C -0.093 176.016 176.117 -0.014 0.000 1.106 140 I CA 0.073 61.359 61.300 -0.024 0.000 1.402 140 I CB -1.149 36.822 38.000 -0.048 0.000 1.399 140 I HN -0.745 7.283 8.210 -0.031 0.163 0.535 141 T N 6.020 120.570 114.554 -0.006 0.000 2.888 141 T HA 0.235 4.582 4.350 -0.005 0.000 0.284 141 T C 0.428 175.127 174.700 -0.001 0.000 1.017 141 T CA -2.605 59.493 62.100 -0.003 0.000 1.022 141 T CB 2.691 71.558 68.868 -0.000 0.000 1.013 141 T HN 0.016 8.254 8.240 -0.003 0.000 0.465 142 D N 5.551 125.950 120.400 -0.001 0.000 2.219 142 D HA -0.228 4.412 4.640 0.001 0.000 0.205 142 D C 0.782 177.084 176.300 0.003 0.000 0.970 142 D CA 2.625 56.625 54.000 0.001 0.000 0.851 142 D CB -0.378 40.423 40.800 0.000 0.000 0.943 142 D HN 0.456 8.826 8.370 -0.002 0.000 0.488 143 A N -0.515 122.306 122.820 0.003 0.000 2.019 143 A HA -0.196 4.229 4.320 0.004 -0.103 0.219 143 A C 1.049 178.636 177.584 0.006 0.000 1.164 143 A CA 2.311 54.350 52.037 0.004 0.000 0.644 143 A CB -0.421 18.581 19.000 0.003 0.000 0.805 143 A HN -0.576 7.546 8.150 0.002 0.029 0.449 144 M N -4.120 115.484 119.600 0.007 0.000 2.334 144 M HA -0.092 4.394 4.480 0.009 0.000 0.266 144 M C 0.904 177.211 176.300 0.011 0.000 1.082 144 M CA 1.316 56.622 55.300 0.010 0.000 1.141 144 M CB 0.170 32.777 32.600 0.011 0.000 1.380 144 M HN -0.633 7.631 8.290 0.006 0.029 0.440 145 V N -6.186 113.734 119.914 0.010 0.000 3.052 145 V HA -0.131 3.999 4.120 0.016 0.000 0.254 145 V C -0.363 175.737 176.094 0.011 0.000 1.100 145 V CA 0.549 62.857 62.300 0.012 0.000 1.112 145 V CB 0.267 32.097 31.823 0.011 0.000 0.738 145 V HN -0.766 7.324 8.190 0.008 0.104 0.469 146 L N -8.711 112.517 121.223 0.009 0.000 2.549 146 L HA 0.505 4.850 4.340 0.008 0.000 0.259 146 L C -2.311 174.563 176.870 0.006 0.000 0.934 146 L CA -0.660 54.185 54.840 0.007 0.000 0.865 146 L CB 2.638 44.701 42.059 0.007 0.000 1.352 146 L HN -0.468 7.730 8.230 0.008 0.037 0.410 147 T N -1.557 113.001 114.554 0.006 0.000 2.771 147 T HA 0.537 4.890 4.350 0.005 0.000 0.281 147 T C -0.460 174.243 174.700 0.004 0.000 0.982 147 T CA -3.458 58.645 62.100 0.005 0.000 0.978 147 T CB 0.937 69.808 68.868 0.005 0.000 0.930 147 T HN 0.094 8.338 8.240 0.006 0.000 0.447 148 P HA 0.007 4.429 4.420 0.003 0.000 0.210 148 P C -1.105 176.197 177.300 0.003 0.000 1.192 148 P CA 2.247 65.348 63.100 0.003 0.000 0.913 148 P CB 0.248 31.949 31.700 0.002 0.000 0.774 149 V N -4.734 115.182 119.914 0.003 0.000 3.382 149 V HA 0.152 4.274 4.120 0.003 0.000 0.296 149 V C 0.059 176.155 176.094 0.003 0.000 1.529 149 V CA -0.675 61.626 62.300 0.003 0.000 1.048 149 V CB 0.974 32.798 31.823 0.002 0.000 0.878 149 V HN -0.611 7.581 8.190 0.003 0.000 0.442 150 E N -1.119 119.083 120.200 0.003 0.000 5.150 150 E HA -0.575 3.777 4.350 0.003 0.000 0.167 150 E C 0.325 176.927 176.600 0.003 0.000 1.196 150 E CA 2.878 59.280 56.400 0.003 0.000 2.189 150 E CB -1.561 28.141 29.700 0.003 0.000 1.820 150 E HN 0.459 8.747 8.360 0.003 0.073 0.420 151 T N 1.502 116.057 114.554 0.002 0.000 5.652 151 T HA -0.455 3.896 4.350 0.002 0.000 0.220 151 T C 0.520 175.221 174.700 0.002 0.000 1.017 151 T CA 2.303 64.404 62.100 0.002 0.000 1.811 151 T CB -0.031 68.838 68.868 0.002 0.000 1.724 151 T HN -0.056 8.037 8.240 0.002 0.148 0.924 152 G N -0.577 108.224 108.800 0.002 0.000 2.341 152 G HA2 -0.336 3.605 3.960 0.002 0.000 0.278 152 G HA3 -0.336 3.626 3.960 0.002 0.000 0.278 152 G C -0.887 174.014 174.900 0.002 0.000 1.111 152 G CA 0.336 45.437 45.100 0.002 0.000 0.982 152 G HN 0.498 8.614 8.290 0.002 0.175 0.502 153 S N 0.127 115.829 115.700 0.002 0.000 2.565 153 S HA 0.103 4.575 4.470 0.002 0.000 0.290 153 S C -0.154 174.448 174.600 0.003 0.000 1.150 153 S CA -0.614 57.587 58.200 0.002 0.000 1.058 153 S CB 1.631 64.832 63.200 0.002 0.000 1.032 153 S HN -0.344 7.968 8.310 0.002 0.000 0.510 154 E N 4.700 124.901 120.200 0.003 0.000 2.384 154 E HA 0.001 4.353 4.350 0.003 0.000 0.266 154 E C -0.899 175.703 176.600 0.003 0.000 1.012 154 E CA -1.284 55.117 56.400 0.003 0.000 0.901 154 E CB -0.673 29.029 29.700 0.003 0.000 0.967 154 E HN 0.172 8.533 8.360 0.002 0.000 0.435 155 P HA -0.170 4.252 4.420 0.004 0.000 0.208 155 P C -0.404 176.898 177.300 0.004 0.000 1.200 155 P CA 2.089 65.191 63.100 0.004 0.000 0.924 155 P CB 0.869 32.573 31.700 0.005 0.000 0.774 156 R N -2.757 117.746 120.500 0.004 0.000 2.140 156 R HA -0.033 4.308 4.340 0.003 0.000 0.200 156 R C -0.937 175.364 176.300 0.003 0.000 1.069 156 R CA 1.197 57.299 56.100 0.003 0.000 1.088 156 R CB 0.268 30.570 30.300 0.004 0.000 1.012 156 R HN -0.206 8.066 8.270 0.004 0.000 0.500 157 A N -3.135 119.687 122.820 0.003 0.000 2.716 157 A HA 0.039 4.361 4.320 0.003 0.000 0.197 157 A C -1.774 175.812 177.584 0.003 0.000 1.118 157 A CA -0.220 51.819 52.037 0.003 0.000 1.293 157 A CB 0.463 19.465 19.000 0.003 0.000 1.198 157 A HN -0.661 7.492 8.150 0.004 0.000 0.506 158 D N -2.293 118.109 120.400 0.003 0.000 2.699 158 D HA -0.208 4.434 4.640 0.004 0.000 0.239 158 D C -1.772 174.531 176.300 0.004 0.000 1.136 158 D CA 0.923 54.925 54.000 0.003 0.000 0.668 158 D CB -0.540 40.262 40.800 0.003 0.000 1.060 158 D HN -0.182 8.190 8.370 0.003 0.000 0.429 159 D N -1.197 119.206 120.400 0.005 0.000 2.799 159 D HA -0.048 4.594 4.640 0.005 0.000 0.267 159 D C -0.611 175.693 176.300 0.006 0.000 1.468 159 D CA 0.520 54.523 54.000 0.005 0.000 1.077 159 D CB 0.732 41.535 40.800 0.006 0.000 1.065 159 D HN -0.237 8.100 8.370 0.005 0.035 0.359 160 E N 0.000 120.204 120.200 0.007 0.000 2.725 160 E HA 0.000 4.355 4.350 0.008 0.000 0.291 160 E CA 0.000 56.405 56.400 0.008 0.000 0.976 160 E CB 0.000 29.706 29.700 0.009 0.000 0.812 160 E HN 0.000 8.364 8.360 0.007 0.000 0.440