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 2k4m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSSHHHHHH SSGLVPRGSH MWNDLAVYII RCSGPGTRVV EVGAGRFLYV DATA SEQUENCE SDYIRKHSKV DLVLTDIKPS HGGIVRDDIT SPRMEIYRGA ALIYSIRPPA DATA SEQUENCE EIHSSLMRVA DAVGARLIIK PLTGEDIVTE RKMKLVNYGR TYFYEYIAEV DATA SEQUENCE RSR 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 4.492 4.480 0.021 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 G N 0.724 109.541 108.800 0.027 0.000 2.814 2 G HA2 -0.141 3.839 3.960 0.033 0.000 0.677 2 G HA3 -0.141 3.834 3.960 0.025 0.000 0.677 2 G C -1.439 173.493 174.900 0.052 0.000 1.429 2 G CA -0.930 44.190 45.100 0.033 0.000 0.868 2 G HN 0.071 8.377 8.290 0.026 0.000 0.553 3 S N 0.300 116.040 115.700 0.066 0.000 2.594 3 S HA 0.263 4.804 4.470 0.117 0.000 0.296 3 S C -0.555 174.101 174.600 0.093 0.000 1.124 3 S CA -0.025 58.240 58.200 0.108 0.000 1.011 3 S CB 1.804 65.090 63.200 0.143 0.000 1.016 3 S HN 0.009 8.353 8.310 0.057 0.000 0.485 4 S N 2.454 118.176 115.700 0.037 0.000 2.583 4 S HA 0.120 4.655 4.470 0.108 0.000 0.239 4 S C -0.931 173.610 174.600 -0.098 0.000 0.966 4 S CA 0.079 58.285 58.200 0.010 0.000 0.973 4 S CB 0.236 63.402 63.200 -0.057 0.000 0.794 4 S HN 0.288 8.609 8.310 0.018 0.000 0.463 5 H N 2.997 122.069 119.070 0.004 0.000 2.788 5 H HA 0.073 4.433 4.556 -0.326 0.000 0.254 5 H C -0.910 174.291 175.328 -0.212 0.000 1.541 5 H CA -0.910 55.025 56.048 -0.188 0.000 1.295 5 H CB -1.164 28.542 29.762 -0.094 0.000 1.592 5 H HN -0.298 7.987 8.280 0.163 0.093 0.545 6 H N 2.913 121.903 119.070 -0.134 0.000 2.641 6 H HA 0.203 4.789 4.556 0.049 0.000 0.295 6 H C -0.431 174.887 175.328 -0.017 0.000 1.070 6 H CA -1.801 54.250 56.048 0.006 0.000 1.257 6 H CB -0.373 29.461 29.762 0.119 0.000 1.393 6 H HN -0.350 7.599 8.280 -0.489 0.038 0.464 7 H N 7.235 126.393 119.070 0.147 0.000 3.014 7 H HA 0.119 4.734 4.556 0.098 0.000 0.266 7 H C -1.174 174.082 175.328 -0.121 0.000 1.455 7 H CA -0.491 55.597 56.048 0.067 0.000 1.402 7 H CB -1.690 28.123 29.762 0.086 0.000 1.626 7 H HN 0.463 8.825 8.280 0.137 0.000 0.520 8 H N 3.997 123.080 119.070 0.022 0.000 2.581 8 H HA 0.271 4.728 4.556 -0.165 0.000 0.308 8 H C -0.177 175.150 175.328 -0.001 0.000 1.040 8 H CA -0.317 55.720 56.048 -0.019 0.000 1.231 8 H CB 0.603 30.456 29.762 0.152 0.000 1.396 8 H HN -0.070 8.383 8.280 0.288 0.000 0.467 9 H N 2.067 121.184 119.070 0.078 0.000 2.901 9 H HA 0.246 4.866 4.556 0.107 0.000 0.227 9 H C -0.700 174.619 175.328 -0.016 0.000 1.390 9 H CA -0.898 55.176 56.048 0.044 0.000 1.120 9 H CB 0.144 29.912 29.762 0.009 0.000 2.131 9 H HN 0.327 8.131 8.280 -0.793 0.000 0.549 10 H N 5.237 124.354 119.070 0.079 0.000 3.289 10 H HA 0.052 4.645 4.556 0.062 0.000 0.248 10 H C -0.700 174.682 175.328 0.089 0.000 1.175 10 H CA 0.938 57.026 56.048 0.067 0.000 1.496 10 H CB -1.242 28.546 29.762 0.043 0.000 1.571 10 H HN 0.335 8.786 8.280 0.285 0.000 0.495 11 S N 2.471 118.267 115.700 0.160 0.000 2.592 11 S HA 0.177 4.729 4.470 0.136 0.000 0.275 11 S C -1.032 173.629 174.600 0.103 0.000 1.169 11 S CA -0.564 57.716 58.200 0.133 0.000 0.958 11 S CB 1.908 65.184 63.200 0.126 0.000 1.095 11 S HN -0.301 8.084 8.310 0.126 0.000 0.471 12 S N 4.627 120.389 115.700 0.103 0.000 2.405 12 S HA 0.123 4.633 4.470 0.067 0.000 0.291 12 S C 0.944 175.597 174.600 0.087 0.000 1.137 12 S CA -0.104 58.147 58.200 0.084 0.000 1.061 12 S CB 0.156 63.401 63.200 0.074 0.000 1.001 12 S HN 0.375 8.753 8.310 0.113 0.000 0.507 13 G N 6.706 115.539 108.800 0.054 0.000 3.101 13 G HA2 0.105 4.084 3.960 0.032 0.000 0.272 13 G HA3 0.105 4.076 3.960 0.019 0.000 0.272 13 G C -1.234 173.682 174.900 0.026 0.000 0.801 13 G CA -0.413 44.706 45.100 0.033 0.000 1.978 13 G HN 0.521 8.838 8.290 0.045 0.000 0.591 14 L N 5.624 126.868 121.223 0.035 0.000 2.277 14 L HA 0.256 4.606 4.340 0.018 0.000 0.284 14 L C -0.820 176.038 176.870 -0.019 0.000 1.028 14 L CA -0.525 54.328 54.840 0.021 0.000 0.835 14 L CB 0.346 42.433 42.059 0.046 0.000 1.215 14 L HN -0.441 7.771 8.230 0.060 0.055 0.425 15 V N 1.313 121.212 119.914 -0.025 0.000 2.378 15 V HA 0.511 4.553 4.120 -0.131 0.000 0.288 15 V C -1.701 174.356 176.094 -0.061 0.000 1.016 15 V CA -4.246 58.018 62.300 -0.059 0.000 0.840 15 V CB 0.122 31.947 31.823 0.004 0.000 0.994 15 V HN -0.069 8.119 8.190 -0.003 0.000 0.431 16 P HA 0.138 4.518 4.420 -0.067 0.000 0.267 16 P C -0.672 176.509 177.300 -0.199 0.000 1.209 16 P CA -0.190 62.839 63.100 -0.118 0.000 0.763 16 P CB 0.357 32.011 31.700 -0.076 0.000 0.816 17 R N 2.598 123.007 120.500 -0.152 0.000 2.527 17 R HA 0.010 4.151 4.340 -0.332 0.000 0.243 17 R C 0.615 176.751 176.300 -0.274 0.000 1.206 17 R CA -0.474 55.492 56.100 -0.224 0.000 1.134 17 R CB 0.742 30.981 30.300 -0.102 0.000 1.347 17 R HN -0.043 8.174 8.270 -0.089 0.000 0.580 18 G N -1.423 107.127 108.800 -0.418 0.000 2.179 18 G HA2 -0.247 3.361 3.960 -0.588 0.000 0.260 18 G HA3 -0.247 3.614 3.960 -0.166 0.000 0.260 18 G C -0.023 174.587 174.900 -0.484 0.000 0.977 18 G CA 0.323 45.155 45.100 -0.448 0.000 0.641 18 G HN 0.478 8.489 8.290 -0.464 0.000 0.533 19 S N 1.798 117.170 115.700 -0.547 0.000 2.994 19 S HA 0.022 4.572 4.470 0.133 0.000 0.247 19 S C 0.386 174.884 174.600 -0.169 0.000 1.323 19 S CA -0.682 57.353 58.200 -0.274 0.000 1.246 19 S CB -0.980 61.772 63.200 -0.747 0.000 0.994 19 S HN 0.207 8.033 8.310 -0.664 0.086 0.484 20 H N 3.298 122.389 119.070 0.034 0.000 2.387 20 H HA -0.171 4.400 4.556 0.026 0.000 0.299 20 H C 1.011 176.369 175.328 0.050 0.000 1.090 20 H CA 3.486 59.555 56.048 0.035 0.000 1.332 20 H CB -0.301 29.475 29.762 0.022 0.000 1.386 20 H HN -0.364 7.543 8.280 -0.437 0.111 0.516 21 M N -3.128 116.554 119.600 0.137 0.000 2.476 21 M HA -0.146 4.324 4.480 -0.016 0.000 0.262 21 M C 0.962 177.173 176.300 -0.149 0.000 1.079 21 M CA 2.993 58.259 55.300 -0.056 0.000 1.104 21 M CB -0.452 32.028 32.600 -0.201 0.000 1.409 21 M HN 0.052 8.432 8.290 0.174 0.014 0.467 22 W N -3.592 117.729 121.300 0.035 0.000 2.996 22 W HA 0.025 4.733 4.660 0.081 0.000 0.270 22 W C 0.855 177.448 176.519 0.124 0.000 1.280 22 W CA 1.926 59.334 57.345 0.105 0.000 1.549 22 W CB -0.145 29.441 29.460 0.209 0.000 1.079 22 W HN -0.050 8.137 8.180 0.329 0.191 0.629 23 N N 1.775 120.633 118.700 0.263 0.000 2.043 23 N HA -0.403 4.260 4.740 -0.128 0.000 0.193 23 N C 1.378 176.887 175.510 -0.001 0.000 1.037 23 N CA 3.855 56.916 53.050 0.018 0.000 0.851 23 N CB -0.145 38.343 38.487 0.002 0.000 1.027 23 N HN -0.627 7.718 8.380 0.229 0.173 0.422 24 D N -0.788 119.689 120.400 0.128 0.000 2.149 24 D HA -0.301 4.537 4.640 0.329 0.000 0.198 24 D C 1.872 178.337 176.300 0.274 0.000 0.990 24 D CA 3.736 57.911 54.000 0.291 0.000 0.839 24 D CB -0.165 40.833 40.800 0.329 0.000 0.948 24 D HN -0.582 7.863 8.370 0.125 0.000 0.460 25 L N 0.088 121.379 121.223 0.114 0.000 2.012 25 L HA -0.352 3.831 4.340 -0.263 0.000 0.210 25 L C 0.831 177.622 176.870 -0.133 0.000 1.073 25 L CA 3.278 58.050 54.840 -0.113 0.000 0.748 25 L CB -0.360 41.620 42.059 -0.132 0.000 0.891 25 L HN -0.319 7.883 8.230 0.121 0.100 0.431 26 A N -1.253 121.533 122.820 -0.056 0.000 1.877 26 A HA -0.313 3.901 4.320 -0.177 0.000 0.216 26 A C 2.153 179.727 177.584 -0.017 0.000 1.186 26 A CA 3.271 55.267 52.037 -0.068 0.000 0.620 26 A CB -0.917 18.073 19.000 -0.018 0.000 0.822 26 A HN -0.368 7.785 8.150 0.004 0.000 0.443 27 V N -1.025 118.926 119.914 0.062 0.000 2.332 27 V HA -0.496 3.649 4.120 0.043 0.000 0.248 27 V C 1.848 177.913 176.094 -0.049 0.000 1.055 27 V CA 4.297 66.644 62.300 0.078 0.000 1.038 27 V CB -1.011 30.949 31.823 0.227 0.000 0.651 27 V HN -0.321 7.908 8.190 0.065 0.000 0.450 28 Y N 1.025 121.118 120.300 -0.345 0.000 2.128 28 Y HA -0.473 3.588 4.550 -0.816 0.000 0.284 28 Y C 2.302 177.998 175.900 -0.339 0.000 1.154 28 Y CA 4.463 62.198 58.100 -0.609 0.000 1.149 28 Y CB -0.007 38.035 38.460 -0.697 0.000 0.976 28 Y HN -0.035 8.235 8.280 -0.016 0.000 0.505 29 I N -1.094 119.355 120.570 -0.202 0.000 2.226 29 I HA -0.657 3.368 4.170 -0.242 0.000 0.245 29 I C 1.933 177.933 176.117 -0.196 0.000 1.100 29 I CA 4.389 65.543 61.300 -0.243 0.000 1.374 29 I CB -0.214 37.568 38.000 -0.362 0.000 1.057 29 I HN -0.374 7.746 8.210 -0.149 0.000 0.413 30 I N 0.278 120.760 120.570 -0.147 0.000 2.208 30 I HA -0.503 3.625 4.170 -0.070 0.000 0.245 30 I C 1.588 177.646 176.117 -0.099 0.000 1.097 30 I CA 4.097 65.343 61.300 -0.090 0.000 1.363 30 I CB -0.241 37.728 38.000 -0.052 0.000 1.051 30 I HN 0.036 8.094 8.210 -0.137 0.069 0.413 31 R N -3.067 117.345 120.500 -0.146 0.000 2.115 31 R HA -0.259 4.035 4.340 -0.077 0.000 0.226 31 R C 1.735 177.928 176.300 -0.178 0.000 1.100 31 R CA 2.580 58.595 56.100 -0.142 0.000 0.980 31 R CB -0.001 30.203 30.300 -0.160 0.000 0.875 31 R HN -0.221 7.932 8.270 -0.179 0.009 0.445 32 C N -3.798 115.350 119.300 -0.253 0.000 2.464 32 C HA -0.127 4.204 4.460 -0.215 0.000 0.278 32 C C 0.308 175.225 174.990 -0.121 0.000 1.375 32 C CA 2.037 60.922 59.018 -0.222 0.000 1.761 32 C CB 0.639 28.208 27.740 -0.285 0.000 1.944 32 C HN -0.348 7.573 8.230 -0.304 0.126 0.509 33 S N -0.379 115.263 115.700 -0.096 0.000 3.064 33 S HA 0.083 4.528 4.470 -0.043 0.000 0.170 33 S C 0.214 174.791 174.600 -0.038 0.000 0.713 33 S CA -0.021 58.149 58.200 -0.050 0.000 0.891 33 S CB 1.467 64.650 63.200 -0.028 0.000 0.772 33 S HN -0.196 7.923 8.310 -0.116 0.121 0.701 34 G N 1.753 110.536 108.800 -0.028 0.000 2.434 34 G HA2 -0.088 3.863 3.960 -0.016 0.000 0.671 34 G HA3 -0.088 3.861 3.960 -0.018 0.000 0.671 34 G C -3.308 171.587 174.900 -0.009 0.000 1.280 34 G CA -0.798 44.292 45.100 -0.017 0.000 0.975 34 G HN -0.065 8.208 8.290 -0.027 0.000 0.510 35 P HA -0.185 4.347 4.420 -0.004 -0.114 0.274 35 P C -0.114 177.184 177.300 -0.004 0.000 1.231 35 P CA -0.397 62.699 63.100 -0.005 0.000 0.790 35 P CB 0.017 31.712 31.700 -0.008 0.000 0.951 36 G N 2.289 111.088 108.800 -0.002 0.000 2.248 36 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.252 36 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.252 36 G C -1.271 173.630 174.900 0.002 0.000 1.085 36 G CA 0.186 45.285 45.100 -0.001 0.000 0.845 36 G HN 0.403 8.693 8.290 -0.001 0.000 0.494 37 T N -2.674 111.883 114.554 0.005 0.000 2.658 37 T HA 0.038 4.393 4.350 0.009 0.000 0.305 37 T C -2.092 172.618 174.700 0.017 0.000 1.551 37 T CA -0.912 61.194 62.100 0.010 0.000 0.985 37 T CB 1.190 70.064 68.868 0.009 0.000 1.731 37 T HN -0.658 7.585 8.240 0.005 0.000 0.486 38 R N 1.129 121.644 120.500 0.024 0.000 2.514 38 R HA 0.741 5.310 4.340 0.029 -0.212 0.301 38 R C -1.719 174.615 176.300 0.057 0.000 0.962 38 R CA -1.145 54.975 56.100 0.033 0.000 0.882 38 R CB 2.683 32.998 30.300 0.025 0.000 1.143 38 R HN 0.273 8.558 8.270 0.025 0.000 0.452 39 V N 3.556 123.515 119.914 0.075 0.000 2.540 39 V HA 0.723 5.091 4.120 0.134 -0.168 0.302 39 V C -1.461 174.707 176.094 0.122 0.000 1.035 39 V CA -1.961 60.419 62.300 0.132 0.000 0.873 39 V CB 2.821 34.753 31.823 0.182 0.000 0.992 39 V HN 0.614 8.842 8.190 0.062 0.000 0.428 40 V N 7.085 127.071 119.914 0.120 0.000 2.370 40 V HA 0.431 4.767 4.120 0.008 -0.212 0.283 40 V C -1.633 174.360 176.094 -0.169 0.000 1.023 40 V CA -1.481 60.842 62.300 0.037 0.000 0.857 40 V CB 1.653 33.565 31.823 0.149 0.000 0.985 40 V HN 0.744 9.033 8.190 0.164 0.000 0.443 41 E N 8.812 128.838 120.200 -0.291 0.000 2.055 41 E HA 0.525 4.294 4.350 -1.226 -0.154 0.274 41 E C -1.418 175.021 176.600 -0.268 0.000 0.949 41 E CA -1.887 54.142 56.400 -0.618 0.000 0.775 41 E CB 2.070 31.478 29.700 -0.487 0.000 1.097 41 E HN 0.841 9.002 8.360 -0.148 0.110 0.404 42 V N 6.927 126.709 119.914 -0.219 0.000 2.439 42 V HA 0.338 4.595 4.120 -0.004 -0.139 0.282 42 V C 0.087 176.161 176.094 -0.034 0.000 1.039 42 V CA -0.378 61.892 62.300 -0.049 0.000 0.913 42 V CB 0.494 32.325 31.823 0.013 0.000 0.983 42 V HN 0.920 8.804 8.190 -0.332 0.106 0.460 43 G N 6.452 115.254 108.800 0.003 0.000 2.132 43 G HA2 -0.429 3.694 3.960 0.029 0.000 0.228 43 G HA3 -0.429 3.549 3.960 0.030 0.000 0.228 43 G C -0.758 174.157 174.900 0.024 0.000 1.000 43 G CA 0.543 45.656 45.100 0.021 0.000 0.693 43 G HN 0.118 8.416 8.290 0.013 0.000 0.515 44 A N -0.562 122.260 122.820 0.004 0.000 1.834 44 A HA -0.210 4.128 4.320 0.031 0.000 0.216 44 A C 0.978 178.576 177.584 0.025 0.000 1.203 44 A CA 2.496 54.538 52.037 0.008 0.000 0.621 44 A CB 0.390 19.375 19.000 -0.025 0.000 0.841 44 A HN -0.981 7.125 8.150 -0.014 0.036 0.446 45 G N -1.573 107.242 108.800 0.026 0.000 3.434 45 G HA2 -0.477 3.524 3.960 0.070 0.000 0.343 45 G HA3 -0.477 3.515 3.960 0.054 0.000 0.343 45 G C 0.543 175.473 174.900 0.049 0.000 1.240 45 G CA 1.795 46.926 45.100 0.053 0.000 0.996 45 G HN 0.224 8.527 8.290 0.023 0.000 0.650 46 R N 2.650 123.176 120.500 0.044 0.000 2.572 46 R HA 0.272 4.596 4.340 -0.025 0.000 0.370 46 R C -1.134 175.173 176.300 0.012 0.000 1.005 46 R CA -0.964 55.155 56.100 0.031 0.000 1.146 46 R CB 1.599 31.967 30.300 0.113 0.000 1.390 46 R HN -0.320 7.988 8.270 0.063 0.000 0.553 47 F N 1.555 121.406 119.950 -0.166 0.000 2.646 47 F HA 0.253 4.674 4.527 -0.177 0.000 0.364 47 F C -2.604 173.103 175.800 -0.155 0.000 1.137 47 F CA -0.442 57.450 58.000 -0.180 0.000 1.085 47 F CB 1.848 40.715 39.000 -0.221 0.000 1.331 47 F HN 0.108 8.284 8.300 0.066 0.164 0.472 48 L N 6.582 127.538 121.223 -0.446 0.000 2.965 48 L HA 0.235 4.471 4.340 -0.173 0.000 0.254 48 L C -0.448 176.227 176.870 -0.325 0.000 1.220 48 L CA -0.898 53.764 54.840 -0.297 0.000 1.023 48 L CB -0.259 41.648 42.059 -0.253 0.000 1.355 48 L HN 0.154 8.076 8.230 -0.512 0.000 0.545 49 Y N 1.408 121.261 120.300 -0.746 0.000 2.114 49 Y HA -0.424 3.903 4.550 -0.372 0.000 0.284 49 Y C 0.518 176.316 175.900 -0.169 0.000 1.143 49 Y CA 3.870 61.652 58.100 -0.531 0.000 1.135 49 Y CB -0.326 37.645 38.460 -0.815 0.000 0.980 49 Y HN -0.221 7.311 8.280 -1.130 0.070 0.499 50 V N -2.286 117.521 119.914 -0.177 0.000 2.237 50 V HA -0.609 3.341 4.120 -0.285 0.000 0.245 50 V C 1.823 177.902 176.094 -0.025 0.000 1.046 50 V CA 4.140 66.398 62.300 -0.070 0.000 1.007 50 V CB -0.170 31.815 31.823 0.270 0.000 0.638 50 V HN -0.151 8.020 8.190 -0.032 0.000 0.445 51 S N -0.230 115.523 115.700 0.089 0.000 2.370 51 S HA -0.363 4.224 4.470 0.195 0.000 0.226 51 S C 2.113 176.712 174.600 -0.001 0.000 1.033 51 S CA 3.185 61.448 58.200 0.106 0.000 1.011 51 S CB -0.349 62.906 63.200 0.091 0.000 0.852 51 S HN -0.430 8.135 8.310 0.120 -0.183 0.457 52 D N 2.432 122.787 120.400 -0.074 0.000 2.117 52 D HA -0.279 4.329 4.640 -0.053 0.000 0.197 52 D C 1.821 178.070 176.300 -0.085 0.000 0.987 52 D CA 3.077 57.028 54.000 -0.082 0.000 0.829 52 D CB 0.028 40.767 40.800 -0.101 0.000 0.961 52 D HN -0.583 7.722 8.370 -0.108 0.000 0.460 53 Y N -0.001 120.113 120.300 -0.311 0.000 2.181 53 Y HA -0.467 3.979 4.550 -0.173 0.000 0.288 53 Y C 1.737 177.569 175.900 -0.113 0.000 1.146 53 Y CA 3.845 61.778 58.100 -0.279 0.000 1.164 53 Y CB 0.264 38.374 38.460 -0.584 0.000 0.982 53 Y HN -0.137 8.007 8.280 -0.227 0.000 0.515 54 I N -1.331 119.231 120.570 -0.013 0.000 2.179 54 I HA -0.588 3.553 4.170 -0.049 0.000 0.242 54 I C 1.344 177.439 176.117 -0.038 0.000 1.088 54 I CA 4.120 65.404 61.300 -0.026 0.000 1.357 54 I CB -0.247 37.758 38.000 0.009 0.000 1.051 54 I HN 0.222 8.371 8.210 0.020 0.073 0.409 55 R N -1.768 118.714 120.500 -0.030 0.000 2.237 55 R HA -0.086 4.433 4.340 -0.017 -0.189 0.219 55 R C 2.073 178.340 176.300 -0.056 0.000 1.080 55 R CA 2.614 58.697 56.100 -0.029 0.000 0.995 55 R CB -0.419 29.871 30.300 -0.017 0.000 0.875 55 R HN 0.225 8.482 8.270 -0.023 0.000 0.462 56 K N -1.963 118.384 120.400 -0.088 0.000 2.186 56 K HA -0.101 4.157 4.320 -0.103 0.000 0.202 56 K C 1.574 178.080 176.600 -0.157 0.000 1.052 56 K CA 2.107 58.322 56.287 -0.121 0.000 0.965 56 K CB 0.026 32.444 32.500 -0.137 0.000 0.746 56 K HN -0.526 7.526 8.250 -0.099 0.139 0.457 57 H N -2.785 116.120 119.070 -0.274 0.000 2.436 57 H HA -0.022 4.398 4.556 -0.226 0.000 0.294 57 H C 0.285 175.531 175.328 -0.137 0.000 1.048 57 H CA 2.351 58.254 56.048 -0.243 0.000 1.353 57 H CB 1.422 30.989 29.762 -0.325 0.000 1.414 57 H HN -0.583 7.558 8.280 -0.077 0.093 0.536 58 S N -1.915 113.784 115.700 -0.001 0.000 2.548 58 S HA 0.148 4.603 4.470 -0.024 0.000 0.276 58 S C -1.000 173.588 174.600 -0.021 0.000 1.129 58 S CA -0.803 57.389 58.200 -0.013 0.000 0.931 58 S CB 2.236 65.437 63.200 0.003 0.000 1.068 58 S HN 0.120 8.322 8.310 -0.005 0.105 0.480 59 K N 8.617 129.004 120.400 -0.023 0.000 2.715 59 K HA -0.048 4.260 4.320 -0.020 0.000 0.248 59 K C -1.472 175.124 176.600 -0.007 0.000 1.276 59 K CA -0.737 55.540 56.287 -0.018 0.000 1.209 59 K CB -1.565 30.924 32.500 -0.018 0.000 1.509 59 K HN 0.493 8.728 8.250 -0.026 0.000 0.261 60 V N 2.020 121.933 119.914 -0.002 0.000 2.617 60 V HA 0.039 4.162 4.120 0.005 0.000 0.298 60 V C -1.370 174.731 176.094 0.012 0.000 1.048 60 V CA -1.902 60.402 62.300 0.007 0.000 0.964 60 V CB 2.500 34.330 31.823 0.012 0.000 1.004 60 V HN 0.282 8.380 8.190 -0.005 0.090 0.466 61 D N 8.766 129.175 120.400 0.014 0.000 2.455 61 D HA 0.022 4.669 4.640 0.011 0.000 0.234 61 D C -1.376 174.939 176.300 0.025 0.000 1.224 61 D CA -0.457 53.552 54.000 0.014 0.000 0.999 61 D CB -0.452 40.353 40.800 0.008 0.000 1.072 61 D HN 0.216 8.594 8.370 0.013 0.000 0.514 62 L N 5.197 126.437 121.223 0.030 0.000 2.315 62 L HA 0.274 4.820 4.340 0.067 -0.165 0.283 62 L C -0.906 175.977 176.870 0.023 0.000 1.089 62 L CA -0.522 54.346 54.840 0.046 0.000 0.833 62 L CB -0.098 41.995 42.059 0.058 0.000 1.170 62 L HN -0.286 7.957 8.230 0.023 0.000 0.442 63 V N 7.998 127.919 119.914 0.013 0.000 2.333 63 V HA 0.099 4.209 4.120 -0.016 0.000 0.274 63 V C -1.321 174.752 176.094 -0.035 0.000 1.028 63 V CA -1.452 60.837 62.300 -0.018 0.000 0.851 63 V CB 0.164 31.963 31.823 -0.041 0.000 1.000 63 V HN 1.251 9.345 8.190 0.029 0.114 0.456 64 L N 7.917 129.120 121.223 -0.033 0.000 2.312 64 L HA 0.387 4.819 4.340 -0.065 -0.131 0.281 64 L C -0.422 176.426 176.870 -0.037 0.000 1.070 64 L CA -0.697 54.118 54.840 -0.041 0.000 0.805 64 L CB 0.795 42.840 42.059 -0.024 0.000 1.174 64 L HN 0.567 8.784 8.230 -0.021 0.000 0.434 65 T N -0.682 113.853 114.554 -0.031 0.000 2.879 65 T HA 0.533 5.018 4.350 -0.022 -0.148 0.290 65 T C -1.616 173.092 174.700 0.015 0.000 0.993 65 T CA -1.464 60.630 62.100 -0.010 0.000 0.975 65 T CB 2.397 71.272 68.868 0.011 0.000 0.981 65 T HN 0.826 9.040 8.240 -0.043 0.000 0.439 66 D N 2.537 122.949 120.400 0.021 0.000 2.728 66 D HA 0.160 4.823 4.640 0.037 0.000 0.249 66 D C -2.024 174.295 176.300 0.031 0.000 1.225 66 D CA 0.077 54.096 54.000 0.032 0.000 0.748 66 D CB 4.356 45.176 40.800 0.034 0.000 1.326 66 D HN -0.300 8.078 8.370 0.013 0.000 0.426 67 I N 0.635 121.225 120.570 0.033 0.000 2.496 67 I HA -0.034 4.308 4.170 0.024 -0.158 0.285 67 I C 0.146 176.280 176.117 0.028 0.000 1.080 67 I CA 0.575 61.891 61.300 0.028 0.000 1.404 67 I CB 0.423 38.439 38.000 0.026 0.000 1.403 67 I HN 0.253 8.484 8.210 0.035 0.000 0.539 68 K N 3.010 123.424 120.400 0.023 0.000 4.418 68 K HA -0.169 4.161 4.320 0.016 0.000 0.285 68 K C -2.097 174.522 176.600 0.032 0.000 0.874 68 K CA 0.097 56.397 56.287 0.021 0.000 0.844 68 K CB -2.206 30.303 32.500 0.016 0.000 1.691 68 K HN 0.409 8.670 8.250 0.018 0.000 0.433 69 P HA 0.107 4.586 4.420 0.098 0.000 0.276 69 P C -1.388 175.939 177.300 0.045 0.000 1.261 69 P CA -0.752 62.393 63.100 0.075 0.000 0.800 69 P CB 0.989 32.742 31.700 0.087 0.000 1.066 70 S N -2.108 113.618 115.700 0.043 0.000 2.701 70 S HA 0.134 4.555 4.470 -0.081 0.000 0.242 70 S C -0.791 173.630 174.600 -0.298 0.000 1.025 70 S CA 0.215 58.336 58.200 -0.132 0.000 1.016 70 S CB 1.201 64.284 63.200 -0.196 0.000 0.977 70 S HN 0.383 8.801 8.310 0.179 0.000 0.546 71 H N 0.599 119.680 119.070 0.017 0.000 2.489 71 H HA 0.203 4.775 4.556 0.026 0.000 0.343 71 H C -0.112 175.232 175.328 0.026 0.000 1.086 71 H CA -1.207 54.853 56.048 0.021 0.000 1.198 71 H CB 2.405 32.176 29.762 0.015 0.000 1.490 71 H HN -0.605 7.707 8.280 0.161 0.064 0.504 72 G N 1.989 110.868 108.800 0.131 0.000 2.367 72 G HA2 -0.144 3.865 3.960 0.081 0.000 0.282 72 G HA3 -0.144 4.036 3.960 0.114 -0.151 0.282 72 G C -0.772 174.192 174.900 0.107 0.000 1.140 72 G CA 0.740 45.904 45.100 0.107 0.000 1.088 72 G HN 0.597 8.959 8.290 0.120 0.000 0.431 73 G N 3.552 112.400 108.800 0.081 0.000 3.033 73 G HA2 -0.152 3.841 3.960 0.056 0.000 0.208 73 G HA3 -0.152 3.845 3.960 0.062 0.000 0.208 73 G C -0.529 174.394 174.900 0.038 0.000 1.006 73 G CA -0.319 44.817 45.100 0.060 0.000 0.808 73 G HN -0.450 7.882 8.290 0.070 0.000 0.499 74 I N 3.007 123.606 120.570 0.047 0.000 2.416 74 I HA -0.214 4.077 4.170 0.010 -0.115 0.288 74 I C 0.004 176.129 176.117 0.014 0.000 1.051 74 I CA 0.497 61.813 61.300 0.027 0.000 1.375 74 I CB 0.397 38.425 38.000 0.047 0.000 1.407 74 I HN -0.631 7.623 8.210 0.073 0.000 0.516 75 V N 7.873 127.781 119.914 -0.010 0.000 2.458 75 V HA -0.170 3.938 4.120 -0.019 0.000 0.287 75 V C 0.122 176.207 176.094 -0.014 0.000 1.009 75 V CA 1.042 63.327 62.300 -0.025 0.000 1.091 75 V CB 0.096 31.882 31.823 -0.062 0.000 0.960 75 V HN 0.906 8.985 8.190 -0.019 0.100 0.476 76 R N 7.950 128.445 120.500 -0.008 0.000 4.779 76 R HA 0.134 4.632 4.340 0.008 -0.154 0.217 76 R C -1.064 175.233 176.300 -0.005 0.000 1.934 76 R CA -0.768 55.332 56.100 0.000 0.000 1.623 76 R CB -2.142 28.159 30.300 0.002 0.000 1.364 76 R HN 0.407 8.671 8.270 -0.009 0.000 0.799 77 D N 0.387 120.781 120.400 -0.010 0.000 2.530 77 D HA 0.122 4.758 4.640 -0.007 0.000 0.282 77 D C -2.087 174.221 176.300 0.013 0.000 1.204 77 D CA -0.533 53.462 54.000 -0.008 0.000 1.093 77 D CB 2.421 43.202 40.800 -0.031 0.000 1.154 77 D HN -0.318 7.953 8.370 -0.014 0.091 0.593 78 D N -3.320 117.095 120.400 0.026 0.000 2.342 78 D HA 0.235 4.895 4.640 0.034 0.000 0.243 78 D C -0.621 175.720 176.300 0.068 0.000 1.019 78 D CA -1.053 52.970 54.000 0.038 0.000 0.864 78 D CB 2.891 43.708 40.800 0.029 0.000 1.315 78 D HN 0.075 8.459 8.370 0.023 0.000 0.468 79 I N 4.577 125.185 120.570 0.063 0.000 3.939 79 I HA 0.288 4.531 4.170 0.121 0.000 0.313 79 I C 0.085 176.227 176.117 0.042 0.000 1.274 79 I CA -0.466 60.879 61.300 0.075 0.000 1.301 79 I CB 1.311 39.350 38.000 0.065 0.000 1.105 79 I HN 0.422 8.660 8.210 0.046 0.000 0.427 80 T N 0.411 114.983 114.554 0.029 0.000 2.985 80 T HA -0.042 4.311 4.350 0.005 0.000 0.266 80 T C 0.048 174.757 174.700 0.015 0.000 1.076 80 T CA 1.325 63.434 62.100 0.014 0.000 1.135 80 T CB 0.645 69.519 68.868 0.010 0.000 0.890 80 T HN -0.365 8.181 8.240 0.031 -0.287 0.480 81 S N 1.326 117.043 115.700 0.027 0.000 2.158 81 S HA 0.387 4.872 4.470 0.024 0.000 0.160 81 S C -2.574 172.060 174.600 0.057 0.000 1.693 81 S CA -2.406 55.812 58.200 0.031 0.000 1.251 81 S CB 1.292 64.506 63.200 0.023 0.000 1.153 81 S HN -0.578 8.168 8.310 0.032 -0.416 0.439 82 P HA 0.163 4.952 4.420 0.179 -0.262 0.275 82 P C -0.521 176.891 177.300 0.187 0.000 1.228 82 P CA -0.687 62.522 63.100 0.181 0.000 0.786 82 P CB 1.097 32.929 31.700 0.219 0.000 0.927 83 R N 3.222 123.831 120.500 0.181 0.000 2.205 83 R HA 0.187 4.586 4.340 0.098 0.000 0.342 83 R C 1.078 177.480 176.300 0.170 0.000 1.058 83 R CA -1.040 55.125 56.100 0.108 0.000 0.904 83 R CB 0.088 30.395 30.300 0.013 0.000 1.089 83 R HN 0.319 8.682 8.270 0.155 0.000 0.471 84 M N 5.948 125.678 119.600 0.217 0.000 2.346 84 M HA -0.382 4.467 4.480 0.615 0.000 0.263 84 M C 1.226 177.623 176.300 0.162 0.000 1.064 84 M CA 2.311 57.786 55.300 0.292 0.000 1.083 84 M CB -1.142 31.554 32.600 0.160 0.000 1.399 84 M HN 0.742 9.123 8.290 0.152 0.000 0.435 85 E N -1.813 118.422 120.200 0.058 0.000 2.209 85 E HA -0.310 4.054 4.350 0.025 0.000 0.196 85 E C 1.257 177.828 176.600 -0.049 0.000 0.993 85 E CA 2.332 58.736 56.400 0.007 0.000 0.819 85 E CB -1.177 28.518 29.700 -0.009 0.000 0.745 85 E HN 0.351 8.706 8.360 0.057 0.038 0.477 86 I N -2.050 118.424 120.570 -0.160 0.000 2.406 86 I HA -0.226 3.832 4.170 -0.187 0.000 0.249 86 I C 1.488 177.430 176.117 -0.292 0.000 1.122 86 I CA 2.330 63.448 61.300 -0.303 0.000 1.431 86 I CB 0.717 38.399 38.000 -0.531 0.000 1.087 86 I HN -0.339 7.632 8.210 -0.160 0.143 0.424 87 Y N -2.396 117.910 120.300 0.009 0.000 2.448 87 Y HA -0.150 4.408 4.550 0.012 0.000 0.289 87 Y C 0.455 176.365 175.900 0.017 0.000 1.114 87 Y CA 1.361 59.469 58.100 0.013 0.000 1.235 87 Y CB -0.079 38.391 38.460 0.017 0.000 1.045 87 Y HN -0.758 7.341 8.280 -0.123 0.107 0.554 88 R N -0.845 119.742 120.500 0.145 0.000 2.491 88 R HA -0.281 4.120 4.340 0.101 0.000 0.283 88 R C 0.412 176.744 176.300 0.055 0.000 1.072 88 R CA 1.658 57.813 56.100 0.091 0.000 1.048 88 R CB 0.261 30.603 30.300 0.069 0.000 0.983 88 R HN -0.213 8.134 8.270 0.129 0.000 0.450 89 G N 1.357 110.186 108.800 0.049 0.000 2.175 89 G HA2 -0.345 3.631 3.960 0.028 0.000 0.244 89 G HA3 -0.345 3.629 3.960 0.024 0.000 0.244 89 G C -1.172 173.750 174.900 0.037 0.000 0.982 89 G CA -0.276 44.844 45.100 0.033 0.000 0.641 89 G HN 0.638 8.960 8.290 0.053 0.000 0.527 90 A N -0.999 121.855 122.820 0.057 0.000 2.316 90 A HA 0.343 4.824 4.320 0.052 -0.130 0.284 90 A C -1.455 176.163 177.584 0.056 0.000 1.115 90 A CA -0.716 51.360 52.037 0.064 0.000 0.812 90 A CB 1.121 20.181 19.000 0.099 0.000 1.064 90 A HN -0.782 7.338 8.150 0.072 0.073 0.489 91 A N 1.554 124.403 122.820 0.049 0.000 2.044 91 A HA 0.091 4.426 4.320 0.024 0.000 0.213 91 A C -1.273 176.337 177.584 0.042 0.000 1.169 91 A CA 0.850 52.907 52.037 0.033 0.000 0.724 91 A CB 1.842 20.852 19.000 0.016 0.000 0.840 91 A HN 0.690 8.769 8.150 0.052 0.103 0.463 92 L N -4.240 117.029 121.223 0.077 0.000 2.505 92 L HA 0.394 4.960 4.340 0.089 -0.172 0.259 92 L C -2.793 174.187 176.870 0.184 0.000 0.952 92 L CA -0.040 54.865 54.840 0.109 0.000 0.840 92 L CB 4.212 46.319 42.059 0.081 0.000 1.358 92 L HN -0.958 7.326 8.230 0.089 0.000 0.409 93 I N 2.521 123.212 120.570 0.202 0.000 2.478 93 I HA 0.717 5.197 4.170 0.208 -0.185 0.287 93 I C -1.757 174.521 176.117 0.267 0.000 1.042 93 I CA -1.250 60.175 61.300 0.208 0.000 1.067 93 I CB 2.568 40.651 38.000 0.139 0.000 1.233 93 I HN 0.786 8.992 8.210 0.173 0.108 0.431 94 Y N 4.126 124.478 120.300 0.087 0.000 2.570 94 Y HA 0.864 5.664 4.550 0.091 -0.196 0.345 94 Y C -2.300 173.659 175.900 0.097 0.000 1.014 94 Y CA -3.437 54.713 58.100 0.084 0.000 1.063 94 Y CB 3.142 41.636 38.460 0.056 0.000 1.272 94 Y HN 0.970 9.261 8.280 0.017 0.000 0.477 95 S N -0.021 115.777 115.700 0.162 0.000 2.561 95 S HA 0.803 5.513 4.470 -0.023 -0.254 0.303 95 S C -1.140 173.568 174.600 0.179 0.000 1.110 95 S CA -1.346 56.906 58.200 0.085 0.000 1.034 95 S CB 2.467 65.719 63.200 0.087 0.000 1.010 95 S HN 0.741 9.211 8.310 0.267 0.000 0.482 96 I N 5.052 125.713 120.570 0.152 0.000 2.291 96 I HA 0.024 4.406 4.170 0.354 0.000 0.292 96 I C -0.757 175.445 176.117 0.143 0.000 1.064 96 I CA -1.923 59.509 61.300 0.220 0.000 1.269 96 I CB -1.800 36.312 38.000 0.186 0.000 1.418 96 I HN 0.209 8.460 8.210 0.068 0.000 0.485 97 R N 6.168 126.779 120.500 0.185 0.000 3.084 97 R HA -0.328 4.210 4.340 0.129 -0.121 0.258 97 R C -2.803 173.543 176.300 0.077 0.000 0.914 97 R CA -0.065 56.107 56.100 0.120 0.000 0.646 97 R CB -1.583 28.762 30.300 0.076 0.000 1.330 97 R HN -0.101 8.323 8.270 0.257 0.000 0.465 98 P HA 0.332 4.788 4.420 0.060 0.000 0.290 98 P C -2.181 175.152 177.300 0.054 0.000 1.276 98 P CA -1.932 61.208 63.100 0.066 0.000 0.808 98 P CB -0.012 31.735 31.700 0.079 0.000 0.966 99 P HA -0.013 4.429 4.420 0.037 0.000 0.266 99 P C 0.774 178.127 177.300 0.088 0.000 1.195 99 P CA -0.333 62.799 63.100 0.054 0.000 0.768 99 P CB 0.278 32.008 31.700 0.050 0.000 0.838 100 A N 3.312 126.164 122.820 0.054 0.000 2.604 100 A HA -0.079 4.205 4.320 -0.059 0.000 0.248 100 A C -1.063 176.659 177.584 0.229 0.000 1.466 100 A CA 0.531 52.585 52.037 0.029 0.000 1.222 100 A CB -1.659 17.296 19.000 -0.075 0.000 0.945 100 A HN 0.638 8.805 8.150 0.028 0.000 0.600 101 E N -0.817 119.566 120.200 0.305 0.000 2.614 101 E HA 0.089 4.557 4.350 0.197 0.000 0.201 101 E C 0.685 177.266 176.600 -0.032 0.000 0.889 101 E CA 0.176 56.668 56.400 0.154 0.000 1.564 101 E CB 1.507 31.246 29.700 0.065 0.000 1.623 101 E HN 0.137 8.522 8.360 0.257 0.130 0.898 102 I N -4.063 116.523 120.570 0.027 0.000 3.883 102 I HA 0.367 4.468 4.170 -0.115 0.000 0.326 102 I C 0.369 176.428 176.117 -0.096 0.000 1.283 102 I CA 0.520 61.783 61.300 -0.061 0.000 1.161 102 I CB 0.739 38.735 38.000 -0.006 0.000 1.012 102 I HN -0.883 7.398 8.210 0.119 0.000 0.421 103 H N 1.013 120.064 119.070 -0.032 0.000 2.387 103 H HA -0.300 4.239 4.556 -0.028 0.000 0.299 103 H C 1.663 176.959 175.328 -0.052 0.000 1.099 103 H CA 2.971 58.996 56.048 -0.040 0.000 1.315 103 H CB -1.136 28.595 29.762 -0.052 0.000 1.380 103 H HN -0.081 8.241 8.280 0.187 0.070 0.513 104 S N 0.036 115.394 115.700 -0.570 0.000 2.382 104 S HA -0.309 4.028 4.470 -0.221 0.000 0.228 104 S C 1.942 176.434 174.600 -0.179 0.000 1.027 104 S CA 4.068 62.067 58.200 -0.335 0.000 0.991 104 S CB -0.507 62.461 63.200 -0.387 0.000 0.823 104 S HN 0.108 7.722 8.310 -1.133 0.016 0.469 105 S N 2.556 118.155 115.700 -0.168 0.000 2.383 105 S HA -0.214 4.192 4.470 -0.107 0.000 0.227 105 S C 1.972 176.503 174.600 -0.116 0.000 1.026 105 S CA 3.266 61.395 58.200 -0.118 0.000 0.981 105 S CB -0.284 62.856 63.200 -0.099 0.000 0.818 105 S HN -0.565 7.512 8.310 -0.207 0.108 0.472 106 L N 1.257 122.424 121.223 -0.094 0.000 2.056 106 L HA -0.414 3.837 4.340 -0.148 0.000 0.207 106 L C 1.756 178.601 176.870 -0.042 0.000 1.078 106 L CA 3.050 57.842 54.840 -0.080 0.000 0.749 106 L CB -0.448 41.601 42.059 -0.015 0.000 0.901 106 L HN -0.721 7.346 8.230 -0.085 0.112 0.433 107 M N -2.193 117.390 119.600 -0.028 0.000 2.117 107 M HA -0.521 3.999 4.480 0.066 0.000 0.262 107 M C 2.068 178.382 176.300 0.024 0.000 1.065 107 M CA 4.409 59.704 55.300 -0.009 0.000 1.114 107 M CB -0.267 32.267 32.600 -0.111 0.000 1.361 107 M HN 0.002 8.264 8.290 -0.047 0.000 0.408 108 R N -1.905 118.580 120.500 -0.025 0.000 2.148 108 R HA -0.222 4.132 4.340 0.024 0.000 0.227 108 R C 2.333 178.626 176.300 -0.013 0.000 1.103 108 R CA 3.072 59.167 56.100 -0.009 0.000 0.983 108 R CB -0.783 29.496 30.300 -0.034 0.000 0.874 108 R HN -0.569 7.666 8.270 -0.058 0.000 0.451 109 V N 1.749 121.620 119.914 -0.071 0.000 2.307 109 V HA -0.411 3.645 4.120 -0.105 0.000 0.245 109 V C 1.824 177.892 176.094 -0.042 0.000 1.045 109 V CA 3.866 66.087 62.300 -0.131 0.000 1.024 109 V CB -0.103 31.492 31.823 -0.379 0.000 0.651 109 V HN -0.664 7.359 8.190 -0.091 0.112 0.449 110 A N -0.724 122.104 122.820 0.013 0.000 1.883 110 A HA -0.458 3.895 4.320 0.055 0.000 0.217 110 A C 1.180 178.817 177.584 0.088 0.000 1.186 110 A CA 3.671 55.755 52.037 0.079 0.000 0.624 110 A CB -0.976 18.125 19.000 0.169 0.000 0.822 110 A HN -0.199 7.955 8.150 0.006 0.000 0.444 111 D N -2.298 118.189 120.400 0.145 0.000 2.178 111 D HA -0.312 4.398 4.640 0.116 0.000 0.201 111 D C 1.035 177.376 176.300 0.068 0.000 0.980 111 D CA 3.142 57.224 54.000 0.137 0.000 0.842 111 D CB 0.243 41.159 40.800 0.193 0.000 0.948 111 D HN -0.461 8.011 8.370 0.170 0.000 0.472 112 A N -1.667 121.184 122.820 0.051 0.000 1.872 112 A HA -0.104 4.238 4.320 0.037 0.000 0.214 112 A C 1.930 179.538 177.584 0.040 0.000 1.187 112 A CA 2.576 54.636 52.037 0.038 0.000 0.614 112 A CB 0.034 19.050 19.000 0.028 0.000 0.826 112 A HN -0.302 7.763 8.150 0.047 0.114 0.442 113 V N -7.750 112.192 119.914 0.046 0.000 2.788 113 V HA 0.038 4.190 4.120 0.053 0.000 0.251 113 V C 1.086 177.202 176.094 0.038 0.000 1.068 113 V CA 0.500 62.832 62.300 0.054 0.000 1.090 113 V CB 0.480 32.353 31.823 0.084 0.000 0.710 113 V HN -0.337 7.879 8.190 0.044 0.000 0.467 114 G N 0.107 108.923 108.800 0.027 0.000 2.255 114 G HA2 -0.362 3.592 3.960 -0.012 0.000 0.239 114 G HA3 -0.362 3.602 3.960 0.006 0.000 0.239 114 G C -1.501 173.399 174.900 -0.001 0.000 1.083 114 G CA 0.001 45.104 45.100 0.004 0.000 0.826 114 G HN -0.004 8.205 8.290 0.032 0.100 0.493 115 A N -1.504 121.321 122.820 0.009 0.000 2.380 115 A HA 0.271 4.692 4.320 0.009 -0.095 0.315 115 A C -1.349 176.238 177.584 0.006 0.000 1.101 115 A CA -1.500 50.549 52.037 0.020 0.000 0.771 115 A CB 2.942 21.978 19.000 0.060 0.000 1.287 115 A HN -0.498 7.662 8.150 0.017 0.000 0.436 116 R N 1.464 121.973 120.500 0.015 0.000 2.370 116 R HA 0.156 4.655 4.340 -0.038 -0.182 0.309 116 R C -0.968 175.400 176.300 0.114 0.000 1.059 116 R CA 0.035 56.152 56.100 0.028 0.000 0.981 116 R CB 0.969 31.290 30.300 0.036 0.000 0.972 116 R HN -0.189 8.091 8.270 0.018 0.000 0.437 117 L N 8.522 129.845 121.223 0.166 0.000 2.265 117 L HA 0.973 5.752 4.340 0.204 -0.317 0.288 117 L C -1.877 175.151 176.870 0.263 0.000 1.058 117 L CA -0.958 54.022 54.840 0.233 0.000 0.809 117 L CB 1.900 44.139 42.059 0.299 0.000 1.179 117 L HN 0.615 8.927 8.230 0.137 0.000 0.429 118 I N 7.281 128.002 120.570 0.251 0.000 2.389 118 I HA 0.486 5.015 4.170 0.286 -0.188 0.288 118 I C -1.411 174.850 176.117 0.240 0.000 0.999 118 I CA -0.962 60.480 61.300 0.238 0.000 1.129 118 I CB 2.055 40.120 38.000 0.109 0.000 1.288 118 I HN 0.620 8.987 8.210 0.261 0.000 0.444 119 I N 7.464 128.191 120.570 0.262 0.000 2.404 119 I HA 0.354 4.787 4.170 0.210 -0.137 0.293 119 I C -1.825 174.442 176.117 0.249 0.000 0.992 119 I CA -1.312 60.126 61.300 0.231 0.000 1.149 119 I CB 3.334 41.446 38.000 0.188 0.000 1.315 119 I HN 1.219 9.512 8.210 0.325 0.112 0.446 120 K N 8.179 128.696 120.400 0.195 0.000 2.357 120 K HA 0.604 5.018 4.320 0.158 0.000 0.251 120 K C -2.425 174.236 176.600 0.101 0.000 1.069 120 K CA -4.043 52.323 56.287 0.132 0.000 0.994 120 K CB 0.647 33.197 32.500 0.084 0.000 1.411 120 K HN -0.227 8.147 8.250 0.206 0.000 0.450 121 P HA 0.117 4.570 4.420 0.056 0.000 0.328 121 P C -0.795 176.511 177.300 0.010 0.000 1.305 121 P CA -0.980 62.158 63.100 0.063 0.000 0.745 121 P CB 1.005 32.755 31.700 0.084 0.000 1.462 122 L N -2.443 118.792 121.223 0.021 0.000 2.421 122 L HA 0.180 4.503 4.340 -0.028 0.000 0.263 122 L C 2.298 179.185 176.870 0.027 0.000 1.122 122 L CA -0.582 54.261 54.840 0.004 0.000 0.804 122 L CB -0.025 42.044 42.059 0.017 0.000 1.150 122 L HN 0.104 8.352 8.230 0.030 0.000 0.457 123 T N -1.313 113.246 114.554 0.008 0.000 2.833 123 T HA -0.162 4.266 4.350 0.130 0.000 0.269 123 T C 1.206 176.004 174.700 0.164 0.000 1.054 123 T CA 2.689 64.849 62.100 0.100 0.000 1.135 123 T CB 0.189 69.092 68.868 0.058 0.000 0.869 123 T HN 0.279 8.508 8.240 -0.018 0.000 0.466 124 G N -0.438 108.415 108.800 0.088 0.000 4.716 124 G HA2 0.206 4.214 3.960 0.081 0.000 0.282 124 G HA3 0.206 4.196 3.960 0.050 0.000 0.282 124 G C -2.089 172.838 174.900 0.045 0.000 1.173 124 G CA -0.330 44.811 45.100 0.067 0.000 0.913 124 G HN -0.275 8.032 8.290 0.059 0.019 0.566 125 E N 0.608 120.839 120.200 0.051 0.000 2.291 125 E HA 0.197 4.554 4.350 0.011 0.000 0.276 125 E C -1.541 175.065 176.600 0.009 0.000 0.896 125 E CA -0.632 55.780 56.400 0.020 0.000 0.774 125 E CB 2.568 32.274 29.700 0.010 0.000 1.227 125 E HN -0.679 7.729 8.360 0.080 0.000 0.413 126 D N 5.253 125.636 120.400 -0.027 0.000 2.387 126 D HA 0.030 4.629 4.640 -0.069 0.000 0.251 126 D C -0.177 176.025 176.300 -0.163 0.000 1.141 126 D CA -0.292 53.658 54.000 -0.083 0.000 0.987 126 D CB 1.444 42.197 40.800 -0.077 0.000 1.116 126 D HN 0.116 8.471 8.370 -0.025 0.000 0.491 127 I N -1.502 118.897 120.570 -0.286 0.000 3.030 127 I HA -0.078 3.898 4.170 -0.324 0.000 0.270 127 I C -0.272 175.550 176.117 -0.491 0.000 1.211 127 I CA 0.047 61.105 61.300 -0.403 0.000 1.479 127 I CB 0.272 37.967 38.000 -0.509 0.000 1.105 127 I HN 0.001 8.013 8.210 -0.330 0.000 0.447 128 V N -1.748 117.977 119.914 -0.313 0.000 6.177 128 V HA -0.516 3.523 4.120 -0.136 0.000 0.277 128 V C -1.557 174.415 176.094 -0.204 0.000 0.580 128 V CA 0.643 62.818 62.300 -0.207 0.000 0.697 128 V CB -2.891 28.858 31.823 -0.125 0.000 0.575 128 V HN 0.160 8.616 8.190 -0.256 -0.420 0.569 129 T N 0.295 114.747 114.554 -0.170 0.000 2.716 129 T HA 0.287 4.724 4.350 0.145 0.000 0.286 129 T C -0.936 173.748 174.700 -0.027 0.000 1.052 129 T CA -2.131 59.955 62.100 -0.024 0.000 1.024 129 T CB 1.736 70.584 68.868 -0.033 0.000 1.349 129 T HN -0.403 7.726 8.240 -0.185 0.000 0.525 130 E N 0.299 120.495 120.200 -0.007 0.000 2.392 130 E HA 0.100 4.442 4.350 -0.015 0.000 0.256 130 E C -0.437 176.144 176.600 -0.032 0.000 1.145 130 E CA -0.200 56.188 56.400 -0.020 0.000 0.929 130 E CB 0.702 30.389 29.700 -0.022 0.000 0.998 130 E HN 0.352 8.723 8.360 0.019 0.000 0.442 131 R N 2.496 122.987 120.500 -0.015 0.000 2.853 131 R HA -0.218 4.126 4.340 0.007 0.000 0.238 131 R C -0.427 175.876 176.300 0.005 0.000 1.538 131 R CA 1.296 57.398 56.100 0.003 0.000 1.166 131 R CB -0.917 29.392 30.300 0.015 0.000 1.201 131 R HN 0.426 8.690 8.270 -0.010 0.000 0.606 132 K N 2.597 122.987 120.400 -0.016 0.000 2.493 132 K HA 0.166 4.489 4.320 0.004 0.000 0.201 132 K C 0.010 176.629 176.600 0.032 0.000 1.355 132 K CA 0.110 56.369 56.287 -0.046 0.000 0.953 132 K CB 1.338 33.706 32.500 -0.220 0.000 1.316 132 K HN 0.090 8.300 8.250 -0.025 0.025 0.522 133 M N -0.894 118.742 119.600 0.059 0.000 2.359 133 M HA 0.066 4.793 4.480 0.279 -0.079 0.322 133 M C -0.464 176.034 176.300 0.329 0.000 1.166 133 M CA 0.131 55.566 55.300 0.225 0.000 1.067 133 M CB 2.011 34.743 32.600 0.221 0.000 1.523 133 M HN -0.460 7.836 8.290 0.010 0.000 0.467 134 K N -0.171 120.425 120.400 0.326 0.000 2.316 134 K HA 0.371 4.778 4.320 0.146 0.000 0.251 134 K C -1.821 174.712 176.600 -0.113 0.000 0.934 134 K CA -1.660 54.714 56.287 0.145 0.000 0.802 134 K CB 2.337 34.896 32.500 0.099 0.000 1.171 134 K HN 0.522 8.979 8.250 0.345 0.000 0.426 135 L N 5.005 125.987 121.223 -0.401 0.000 2.313 135 L HA 0.478 4.313 4.340 -1.153 -0.187 0.282 135 L C -0.424 176.176 176.870 -0.450 0.000 1.092 135 L CA -0.361 54.031 54.840 -0.747 0.000 0.831 135 L CB 0.425 42.060 42.059 -0.707 0.000 1.159 135 L HN 0.304 8.399 8.230 -0.224 0.000 0.442 136 V N 5.345 124.926 119.914 -0.554 0.000 2.715 136 V HA 0.359 4.262 4.120 -0.360 0.000 0.310 136 V C -1.801 173.826 176.094 -0.779 0.000 1.054 136 V CA -2.475 59.479 62.300 -0.577 0.000 0.928 136 V CB 2.459 33.943 31.823 -0.566 0.000 1.007 136 V HN 1.103 8.784 8.190 -0.662 0.111 0.437 137 N N 3.069 121.485 118.700 -0.474 0.000 2.443 137 N HA 0.419 5.083 4.740 -0.389 -0.157 0.269 137 N C -1.295 174.111 175.510 -0.172 0.000 0.985 137 N CA -0.152 52.702 53.050 -0.327 0.000 0.921 137 N CB 2.238 40.616 38.487 -0.181 0.000 1.195 137 N HN 0.244 8.430 8.380 -0.324 0.000 0.492 138 Y N 6.408 126.549 120.300 -0.266 0.000 2.326 138 Y HA 0.051 4.583 4.550 -0.029 0.000 0.331 138 Y C -0.347 175.561 175.900 0.014 0.000 0.962 138 Y CA -1.028 57.038 58.100 -0.057 0.000 1.167 138 Y CB 2.226 40.712 38.460 0.043 0.000 1.148 138 Y HN 0.675 8.879 8.280 -0.126 0.000 0.463 139 G N 8.324 116.906 108.800 -0.364 0.000 4.610 139 G HA2 -0.571 3.223 3.960 -0.277 0.000 0.323 139 G HA3 -0.571 3.447 3.960 -0.203 -0.180 0.323 139 G C 0.088 174.926 174.900 -0.103 0.000 1.377 139 G CA 2.142 47.096 45.100 -0.242 0.000 1.023 139 G HN 0.313 8.311 8.290 -0.488 0.000 0.755 140 R N 2.843 123.317 120.500 -0.043 0.000 2.582 140 R HA 0.320 4.646 4.340 -0.023 0.000 0.285 140 R C -0.670 175.634 176.300 0.006 0.000 0.940 140 R CA -0.345 55.744 56.100 -0.018 0.000 1.072 140 R CB 2.224 32.514 30.300 -0.018 0.000 1.527 140 R HN 0.034 8.276 8.270 -0.017 0.018 0.538 141 T N 3.688 118.245 114.554 0.006 0.000 2.875 141 T HA 0.243 4.517 4.350 -0.126 0.000 0.284 141 T C -1.875 172.801 174.700 -0.040 0.000 0.995 141 T CA -1.036 61.036 62.100 -0.046 0.000 1.060 141 T CB 1.681 70.525 68.868 -0.040 0.000 0.967 141 T HN -0.352 7.908 8.240 0.033 0.000 0.476 142 Y N 3.263 123.466 120.300 -0.162 0.000 2.468 142 Y HA 1.053 5.385 4.550 -0.664 -0.180 0.342 142 Y C -2.052 173.713 175.900 -0.224 0.000 1.021 142 Y CA -3.417 54.463 58.100 -0.367 0.000 1.079 142 Y CB 2.337 40.607 38.460 -0.317 0.000 1.226 142 Y HN -0.003 7.947 8.280 -0.551 0.000 0.460 143 F N -3.342 116.559 119.950 -0.081 0.000 2.985 143 F HA 0.406 4.928 4.527 -0.009 0.000 0.322 143 F C -2.759 172.976 175.800 -0.109 0.000 1.187 143 F CA -1.371 56.587 58.000 -0.071 0.000 0.910 143 F CB 1.642 40.585 39.000 -0.095 0.000 1.411 143 F HN 0.720 8.452 8.300 -0.946 0.000 0.492 144 Y N -1.055 119.443 120.300 0.331 0.000 2.341 144 Y HA 0.799 5.673 4.550 0.143 -0.237 0.338 144 Y C -0.925 175.165 175.900 0.316 0.000 0.965 144 Y CA -1.296 56.941 58.100 0.228 0.000 1.108 144 Y CB 2.780 41.328 38.460 0.146 0.000 1.180 144 Y HN 0.633 9.277 8.280 0.607 0.000 0.458 145 E N 3.722 124.162 120.200 0.399 0.000 2.235 145 E HA 0.994 5.771 4.350 0.385 -0.196 0.265 145 E C -2.176 174.654 176.600 0.383 0.000 0.940 145 E CA -2.963 53.667 56.400 0.384 0.000 0.819 145 E CB 4.319 34.251 29.700 0.387 0.000 1.206 145 E HN 0.790 9.311 8.360 0.269 0.000 0.409 146 Y N 1.954 122.365 120.300 0.186 0.000 2.361 146 Y HA 0.362 4.993 4.550 0.134 0.000 0.328 146 Y C -2.640 173.328 175.900 0.113 0.000 1.044 146 Y CA -0.745 57.438 58.100 0.139 0.000 1.085 146 Y CB 3.072 41.605 38.460 0.123 0.000 1.194 146 Y HN 0.579 8.972 8.280 0.334 0.087 0.438 147 I N 7.492 127.829 120.570 -0.389 0.000 2.281 147 I HA 0.030 4.046 4.170 -0.257 0.000 0.293 147 I C -1.447 174.230 176.117 -0.734 0.000 1.085 147 I CA -0.517 60.546 61.300 -0.394 0.000 1.257 147 I CB -0.429 37.478 38.000 -0.155 0.000 1.430 147 I HN 0.524 8.631 8.210 -0.172 0.000 0.489 148 A N 8.863 131.296 122.820 -0.645 0.000 2.438 148 A HA 0.028 3.968 4.320 -0.633 0.000 0.280 148 A C -0.066 177.398 177.584 -0.200 0.000 1.160 148 A CA -0.238 51.529 52.037 -0.449 0.000 0.821 148 A CB 0.196 19.086 19.000 -0.183 0.000 1.101 148 A HN 0.017 7.901 8.150 -0.443 0.000 0.515 149 E N 5.277 125.395 120.200 -0.136 0.000 2.390 149 E HA 0.024 4.333 4.350 -0.069 0.000 0.261 149 E C -0.558 176.026 176.600 -0.027 0.000 1.076 149 E CA -0.722 55.642 56.400 -0.061 0.000 0.905 149 E CB 1.022 30.707 29.700 -0.025 0.000 0.984 149 E HN 0.231 8.509 8.360 -0.136 0.000 0.427 150 V N 2.628 122.531 119.914 -0.018 0.000 2.785 150 V HA -0.028 4.090 4.120 -0.004 0.000 0.300 150 V C 0.250 176.346 176.094 0.003 0.000 1.062 150 V CA -0.283 62.014 62.300 -0.006 0.000 1.029 150 V CB 0.715 32.534 31.823 -0.006 0.000 1.024 150 V HN 0.165 8.342 8.190 -0.021 0.000 0.477 151 R N 3.169 123.674 120.500 0.008 0.000 2.694 151 R HA -0.012 4.336 4.340 0.013 0.000 0.268 151 R C 0.064 176.369 176.300 0.008 0.000 1.061 151 R CA -0.571 55.536 56.100 0.011 0.000 1.133 151 R CB 0.084 30.391 30.300 0.013 0.000 1.020 151 R HN 0.083 8.358 8.270 0.008 0.000 0.475 152 S N 1.003 116.709 115.700 0.009 0.000 2.568 152 S HA -0.081 4.393 4.470 0.007 0.000 0.282 152 S C 0.239 174.843 174.600 0.007 0.000 1.338 152 S CA 0.036 58.241 58.200 0.008 0.000 1.045 152 S CB 0.705 63.910 63.200 0.009 0.000 0.873 152 S HN -0.011 8.306 8.310 0.011 0.000 0.516 153 R N 0.000 120.504 120.500 0.006 0.000 2.786 153 R HA 0.000 4.344 4.340 0.006 0.000 0.208 153 R CA 0.000 56.103 56.100 0.006 0.000 0.921 153 R CB 0.000 30.303 30.300 0.005 0.000 0.687 153 R HN 0.000 8.273 8.270 0.006 0.000 0.535