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 2hqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAFLWAQDRD GLIGKDGHLP WHLPDDLHYF RAQTVGKIMV VGRRTYESFP DATA SEQUENCE KRPLPERTNV VLTHQEDYQA QGAVVVHDVA AVFAYAKQHP DQELVIAGGA DATA SEQUENCE QIFTAFKDDV DTLLVTRLAG SFEGDTKMIP LNWDDFTKVS SRTVEDTNPA DATA SEQUENCE LTHTYEVWQK KA 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 T HA 0.000 4.415 4.350 0.109 0.000 0.228 1 T C 0.000 174.843 174.700 0.238 0.000 1.109 1 T CA 0.000 62.194 62.100 0.157 0.000 1.349 1 T CB 0.000 68.946 68.868 0.129 0.000 0.612 2 A N 1.552 124.512 122.820 0.232 0.000 2.414 2 A HA 0.548 5.258 4.320 0.384 -0.160 0.306 2 A C -2.832 174.972 177.584 0.367 0.000 1.054 2 A CA -1.645 50.586 52.037 0.323 0.000 0.724 2 A CB 3.492 22.633 19.000 0.236 0.000 1.267 2 A HN 1.107 9.221 8.150 0.136 0.118 0.418 3 F N 0.805 120.816 119.950 0.102 0.000 2.444 3 F HA 0.293 4.850 4.527 0.050 0.000 0.342 3 F C -1.985 174.067 175.800 0.420 0.000 1.121 3 F CA -1.401 56.672 58.000 0.121 0.000 0.997 3 F CB 3.073 41.967 39.000 -0.177 0.000 1.130 3 F HN 0.501 9.147 8.300 0.577 0.000 0.454 4 L N 3.466 125.028 121.223 0.565 0.000 2.313 4 L HA 0.345 4.917 4.340 0.387 0.000 0.283 4 L C -2.591 174.565 176.870 0.476 0.000 1.013 4 L CA -0.671 54.433 54.840 0.440 0.000 0.816 4 L CB 2.435 44.656 42.059 0.271 0.000 1.236 4 L HN -0.194 8.284 8.230 0.415 0.000 0.419 5 W N 5.452 126.812 121.300 0.101 0.000 3.118 5 W HA 0.382 4.919 4.660 -0.205 0.000 0.328 5 W C -3.200 173.241 176.519 -0.131 0.000 1.239 5 W CA -1.001 56.254 57.345 -0.151 0.000 1.176 5 W CB 2.752 31.917 29.460 -0.491 0.000 1.433 5 W HN -0.382 7.824 8.180 0.044 0.000 0.562 6 A N 0.655 123.448 122.820 -0.044 0.000 2.414 6 A HA 0.277 4.348 4.320 -0.416 0.000 0.306 6 A C -2.431 175.249 177.584 0.160 0.000 1.054 6 A CA -0.851 51.120 52.037 -0.111 0.000 0.724 6 A CB 2.966 21.958 19.000 -0.013 0.000 1.267 6 A HN 0.089 8.318 8.150 0.132 0.000 0.418 7 Q N 0.884 120.708 119.800 0.040 0.000 2.416 7 Q HA 0.403 4.948 4.340 0.191 -0.090 0.281 7 Q C -1.983 173.956 176.000 -0.102 0.000 1.067 7 Q CA -1.189 54.669 55.803 0.091 0.000 0.809 7 Q CB 4.587 33.442 28.738 0.195 0.000 1.418 7 Q HN 0.049 8.239 8.270 -0.135 0.000 0.411 8 D N 3.602 123.929 120.400 -0.122 0.000 2.362 8 D HA 0.092 4.520 4.640 -0.352 0.000 0.242 8 D C 1.024 177.270 176.300 -0.090 0.000 1.132 8 D CA 0.829 54.709 54.000 -0.201 0.000 0.907 8 D CB 1.343 42.065 40.800 -0.129 0.000 1.195 8 D HN 0.593 8.837 8.370 -0.006 0.122 0.429 9 R N 2.265 122.709 120.500 -0.094 0.000 2.081 9 R HA -0.251 4.070 4.340 -0.032 0.000 0.235 9 R C 1.116 177.408 176.300 -0.013 0.000 1.131 9 R CA 2.826 58.901 56.100 -0.043 0.000 0.960 9 R CB -0.350 29.924 30.300 -0.043 0.000 0.856 9 R HN 0.034 8.224 8.270 -0.134 0.000 0.436 10 D N -0.593 119.799 120.400 -0.014 0.000 2.218 10 D HA -0.086 4.557 4.640 0.005 0.000 0.204 10 D C 0.503 176.813 176.300 0.018 0.000 0.976 10 D CA 1.399 55.402 54.000 0.005 0.000 0.853 10 D CB 0.354 41.158 40.800 0.007 0.000 0.939 10 D HN -0.118 8.235 8.370 -0.029 0.000 0.481 11 G N -3.011 105.801 108.800 0.021 0.000 2.462 11 G HA2 -0.313 3.893 3.960 0.033 0.000 0.124 11 G HA3 -0.313 3.665 3.960 0.029 0.000 0.124 11 G C -2.171 172.757 174.900 0.047 0.000 1.062 11 G CA -0.369 44.750 45.100 0.032 0.000 0.764 11 G HN -0.736 7.416 8.290 0.009 0.143 0.485 12 L N -0.988 120.276 121.223 0.067 0.000 2.401 12 L HA 0.659 5.216 4.340 0.092 -0.161 0.266 12 L C -1.141 175.835 176.870 0.177 0.000 0.991 12 L CA -1.515 53.395 54.840 0.117 0.000 0.818 12 L CB 3.750 45.907 42.059 0.163 0.000 1.321 12 L HN -0.885 7.373 8.230 0.047 0.000 0.413 13 I N -3.106 117.568 120.570 0.172 0.000 4.032 13 I HA 0.603 4.977 4.170 0.341 0.000 0.313 13 I C -0.421 175.794 176.117 0.162 0.000 1.272 13 I CA -0.829 60.597 61.300 0.209 0.000 1.307 13 I CB 2.472 40.509 38.000 0.063 0.000 1.155 13 I HN -0.292 7.989 8.210 0.117 0.000 0.431 14 G N -2.288 106.569 108.800 0.095 0.000 2.321 14 G HA2 0.070 4.006 3.960 -0.039 0.000 0.296 14 G HA3 0.070 3.968 3.960 -0.103 0.000 0.296 14 G C -3.536 171.372 174.900 0.014 0.000 1.287 14 G CA 0.334 45.425 45.100 -0.015 0.000 0.846 14 G HN -0.915 7.439 8.290 0.106 0.000 0.508 15 K N -0.522 119.872 120.400 -0.010 0.000 2.578 15 K HA 0.402 4.887 4.320 0.016 -0.155 0.269 15 K C -1.004 175.605 176.600 0.015 0.000 0.941 15 K CA -0.944 55.354 56.287 0.018 0.000 0.847 15 K CB 3.570 36.100 32.500 0.050 0.000 1.397 15 K HN 0.149 8.369 8.250 -0.050 0.000 0.422 16 D N 3.119 123.526 120.400 0.012 0.000 2.811 16 D HA -0.311 4.329 4.640 -0.000 0.000 0.231 16 D C 0.119 176.427 176.300 0.014 0.000 1.157 16 D CA 1.744 55.748 54.000 0.008 0.000 0.716 16 D CB -0.437 40.366 40.800 0.005 0.000 1.077 16 D HN 0.891 9.267 8.370 0.010 0.000 0.428 17 G N -4.709 104.092 108.800 0.001 0.000 2.249 17 G HA2 -0.535 3.408 3.960 -0.029 0.000 0.273 17 G HA3 -0.535 3.421 3.960 -0.007 0.000 0.273 17 G C -1.949 172.962 174.900 0.019 0.000 1.036 17 G CA 0.992 46.088 45.100 -0.007 0.000 0.824 17 G HN 0.407 8.666 8.290 -0.008 0.026 0.504 18 H N -2.441 116.558 119.070 -0.118 0.000 3.008 18 H HA 0.408 4.864 4.556 -0.167 0.000 0.354 18 H C -1.813 173.353 175.328 -0.270 0.000 1.252 18 H CA -1.009 54.936 56.048 -0.171 0.000 1.117 18 H CB 3.714 33.392 29.762 -0.140 0.000 1.857 18 H HN -0.249 7.897 8.280 0.019 0.146 0.547 19 L N 3.579 124.373 121.223 -0.714 0.000 2.268 19 L HA 0.351 4.239 4.340 -0.754 0.000 0.289 19 L C -1.779 174.756 176.870 -0.557 0.000 1.064 19 L CA -2.058 52.304 54.840 -0.798 0.000 0.824 19 L CB 0.111 41.500 42.059 -1.118 0.000 1.202 19 L HN 0.347 7.692 8.230 -1.475 0.000 0.433 20 P HA -0.107 4.243 4.420 -0.116 0.000 0.218 20 P C -1.510 175.395 177.300 -0.657 0.000 1.149 20 P CA 0.767 63.631 63.100 -0.394 0.000 0.817 20 P CB 0.411 31.895 31.700 -0.360 0.000 0.785 21 W N -3.283 117.510 121.300 -0.844 0.000 2.496 21 W HA 0.251 4.679 4.660 -0.387 0.000 0.327 21 W C -1.709 174.734 176.519 -0.127 0.000 1.086 21 W CA -2.460 54.573 57.345 -0.519 0.000 1.222 21 W CB 1.380 30.583 29.460 -0.428 0.000 1.304 21 W HN -0.907 6.772 8.180 -0.802 0.020 0.547 22 H N 3.165 122.273 119.070 0.063 0.000 2.551 22 H HA 0.159 4.619 4.556 -0.160 0.000 0.321 22 H C -1.144 174.292 175.328 0.179 0.000 1.028 22 H CA -0.406 55.651 56.048 0.014 0.000 1.215 22 H CB 1.194 30.970 29.762 0.023 0.000 1.414 22 H HN 0.159 8.764 8.280 0.542 0.000 0.480 23 L N 5.785 127.147 121.223 0.231 0.000 2.678 23 L HA 0.488 4.977 4.340 0.249 0.000 0.250 23 L C -1.854 175.073 176.870 0.095 0.000 1.455 23 L CA -3.469 51.517 54.840 0.244 0.000 0.823 23 L CB 0.770 43.050 42.059 0.368 0.000 1.107 23 L HN 0.356 8.618 8.230 0.053 0.000 0.514 24 P HA -0.270 3.970 4.420 -0.301 0.000 0.218 24 P C 0.935 178.095 177.300 -0.232 0.000 1.146 24 P CA 2.412 65.395 63.100 -0.194 0.000 0.820 24 P CB -0.052 31.595 31.700 -0.087 0.000 0.778 25 D N -3.615 116.826 120.400 0.070 0.000 2.088 25 D HA -0.305 4.524 4.640 0.314 0.000 0.191 25 D C 2.322 178.736 176.300 0.190 0.000 0.992 25 D CA 3.592 57.712 54.000 0.200 0.000 0.831 25 D CB -0.547 40.390 40.800 0.228 0.000 0.973 25 D HN 0.213 8.612 8.370 0.112 0.039 0.447 26 D N -0.171 120.326 120.400 0.161 0.000 2.144 26 D HA -0.184 4.572 4.640 0.192 0.000 0.199 26 D C 2.419 178.858 176.300 0.231 0.000 0.984 26 D CA 2.558 56.664 54.000 0.176 0.000 0.834 26 D CB 0.108 40.960 40.800 0.087 0.000 0.955 26 D HN -0.673 7.795 8.370 0.163 0.000 0.465 27 L N -1.227 120.061 121.223 0.110 0.000 2.046 27 L HA -0.437 4.053 4.340 0.250 0.000 0.208 27 L C 2.069 179.022 176.870 0.138 0.000 1.077 27 L CA 3.263 58.171 54.840 0.113 0.000 0.747 27 L CB -0.741 41.274 42.059 -0.073 0.000 0.896 27 L HN -0.171 7.996 8.230 0.042 0.088 0.432 28 H N -0.839 118.321 119.070 0.150 0.000 2.352 28 H HA -0.402 4.168 4.556 0.023 0.000 0.299 28 H C 2.218 177.594 175.328 0.081 0.000 1.097 28 H CA 3.848 59.945 56.048 0.082 0.000 1.311 28 H CB -0.072 29.740 29.762 0.082 0.000 1.377 28 H HN 0.073 8.281 8.280 -0.121 0.000 0.504 29 Y N 0.847 121.244 120.300 0.161 0.000 2.145 29 Y HA -0.546 4.033 4.550 0.048 0.000 0.286 29 Y C 1.232 177.180 175.900 0.080 0.000 1.145 29 Y CA 3.103 61.252 58.100 0.082 0.000 1.148 29 Y CB -0.051 38.437 38.460 0.047 0.000 0.981 29 Y HN -0.660 7.858 8.280 0.407 0.006 0.507 30 F N -0.187 119.813 119.950 0.083 0.000 2.102 30 F HA -0.448 4.045 4.527 -0.056 0.000 0.298 30 F C 1.367 177.112 175.800 -0.091 0.000 1.105 30 F CA 2.651 60.645 58.000 -0.010 0.000 1.239 30 F CB -0.060 38.977 39.000 0.061 0.000 0.991 30 F HN -0.310 8.202 8.300 0.478 0.075 0.474 31 R N 0.499 120.611 120.500 -0.647 0.000 2.081 31 R HA -0.374 3.250 4.340 -1.194 0.000 0.235 31 R C 2.815 178.855 176.300 -0.434 0.000 1.131 31 R CA 3.092 58.761 56.100 -0.718 0.000 0.960 31 R CB -0.172 29.928 30.300 -0.334 0.000 0.856 31 R HN 0.299 8.452 8.270 -0.195 0.000 0.436 32 A N -0.754 121.894 122.820 -0.287 0.000 1.933 32 A HA -0.181 4.025 4.320 -0.190 0.000 0.218 32 A C 2.546 179.961 177.584 -0.282 0.000 1.175 32 A CA 2.731 54.626 52.037 -0.237 0.000 0.628 32 A CB -1.024 17.866 19.000 -0.183 0.000 0.814 32 A HN 0.176 8.194 8.150 -0.221 0.000 0.444 33 Q N -2.164 117.410 119.800 -0.377 0.000 2.124 33 Q HA -0.237 3.925 4.340 -0.296 0.000 0.202 33 Q C 1.599 177.477 176.000 -0.204 0.000 0.977 33 Q CA 2.553 58.167 55.803 -0.316 0.000 0.850 33 Q CB 0.237 28.768 28.738 -0.345 0.000 0.901 33 Q HN -0.101 7.808 8.270 -0.439 0.097 0.429 34 T N -3.629 110.769 114.554 -0.260 0.000 3.160 34 T HA -0.106 4.178 4.350 -0.110 0.000 0.257 34 T C -0.073 174.526 174.700 -0.169 0.000 1.147 34 T CA 0.219 62.199 62.100 -0.200 0.000 1.064 34 T CB -0.486 68.206 68.868 -0.294 0.000 0.949 34 T HN -0.419 7.587 8.240 -0.390 0.000 0.526 35 V N -1.154 118.657 119.914 -0.171 0.000 2.508 35 V HA -0.085 3.962 4.120 -0.122 0.000 0.281 35 V C 0.580 176.623 176.094 -0.086 0.000 1.041 35 V CA 0.844 63.069 62.300 -0.125 0.000 1.016 35 V CB -0.119 31.632 31.823 -0.121 0.000 0.984 35 V HN -0.836 7.035 8.190 -0.197 0.201 0.478 36 G N 4.411 113.172 108.800 -0.066 0.000 2.143 36 G HA2 -0.273 3.665 3.960 -0.037 0.000 0.248 36 G HA3 -0.273 3.663 3.960 -0.040 0.000 0.248 36 G C -1.048 173.831 174.900 -0.036 0.000 0.991 36 G CA 0.346 45.419 45.100 -0.044 0.000 0.689 36 G HN 0.324 8.572 8.290 -0.069 0.000 0.522 37 K N -2.723 117.650 120.400 -0.045 0.000 2.512 37 K HA 0.616 4.924 4.320 -0.020 0.000 0.263 37 K C -1.458 175.117 176.600 -0.041 0.000 0.966 37 K CA -2.089 54.178 56.287 -0.033 0.000 0.851 37 K CB 3.612 36.095 32.500 -0.028 0.000 1.395 37 K HN -0.814 7.364 8.250 -0.060 0.037 0.440 38 I N 1.603 122.151 120.570 -0.037 0.000 2.342 38 I HA 0.257 4.588 4.170 -0.056 -0.195 0.291 38 I C -0.786 175.302 176.117 -0.048 0.000 1.010 38 I CA -0.157 61.113 61.300 -0.051 0.000 1.308 38 I CB 0.506 38.467 38.000 -0.066 0.000 1.400 38 I HN -0.149 8.046 8.210 -0.025 0.000 0.488 39 M N 4.804 124.378 119.600 -0.044 0.000 2.530 39 M HA 0.895 5.459 4.480 -0.052 -0.116 0.307 39 M C -1.699 174.579 176.300 -0.035 0.000 1.161 39 M CA -1.271 54.011 55.300 -0.029 0.000 0.903 39 M CB 3.897 36.513 32.600 0.027 0.000 1.711 39 M HN 0.191 8.454 8.290 -0.046 0.000 0.451 40 V N 1.129 121.011 119.914 -0.053 0.000 2.448 40 V HA 0.585 4.824 4.120 -0.049 -0.149 0.295 40 V C -0.771 175.313 176.094 -0.015 0.000 1.025 40 V CA -1.282 60.987 62.300 -0.052 0.000 0.859 40 V CB 1.696 33.474 31.823 -0.076 0.000 0.988 40 V HN -0.138 8.001 8.190 -0.084 0.000 0.431 41 V N 2.194 122.112 119.914 0.006 0.000 2.540 41 V HA 0.615 4.968 4.120 0.080 -0.185 0.302 41 V C 0.102 176.183 176.094 -0.022 0.000 1.035 41 V CA -3.580 58.751 62.300 0.052 0.000 0.873 41 V CB 1.519 33.463 31.823 0.201 0.000 0.992 41 V HN 0.149 8.321 8.190 -0.030 0.000 0.428 42 G N 3.347 112.149 108.800 0.003 0.000 2.544 42 G HA2 0.029 3.977 3.960 -0.019 0.000 0.242 42 G HA3 0.029 3.988 3.960 -0.001 0.000 0.242 42 G C -0.198 174.689 174.900 -0.022 0.000 1.247 42 G CA -0.350 44.743 45.100 -0.012 0.000 0.840 42 G HN -0.542 7.710 8.290 0.039 0.061 0.578 43 R N 3.759 124.257 120.500 -0.004 0.000 2.081 43 R HA -0.388 3.976 4.340 0.041 0.000 0.235 43 R C 2.133 178.437 176.300 0.007 0.000 1.131 43 R CA 3.826 59.940 56.100 0.022 0.000 0.960 43 R CB 0.048 30.374 30.300 0.044 0.000 0.856 43 R HN -0.312 7.961 8.270 0.005 0.000 0.436 44 R N -2.533 117.961 120.500 -0.009 0.000 2.096 44 R HA -0.246 4.077 4.340 -0.029 0.000 0.235 44 R C 1.751 178.038 176.300 -0.021 0.000 1.127 44 R CA 2.794 58.881 56.100 -0.022 0.000 0.968 44 R CB -1.192 29.092 30.300 -0.027 0.000 0.861 44 R HN 0.289 8.554 8.270 -0.008 0.000 0.440 45 T N 0.202 114.754 114.554 -0.004 0.000 2.708 45 T HA -0.209 4.159 4.350 0.030 0.000 0.266 45 T C 2.362 177.070 174.700 0.013 0.000 1.037 45 T CA 4.480 66.602 62.100 0.038 0.000 1.146 45 T CB -0.211 68.714 68.868 0.095 0.000 0.865 45 T HN -0.534 7.602 8.240 -0.002 0.102 0.435 46 Y N 2.523 122.583 120.300 -0.401 0.000 2.241 46 Y HA -0.393 2.864 4.550 -2.154 0.000 0.286 46 Y C 2.120 177.775 175.900 -0.409 0.000 1.166 46 Y CA 1.777 59.343 58.100 -0.890 0.000 1.203 46 Y CB -0.433 37.627 38.460 -0.667 0.000 0.977 46 Y HN 0.084 8.245 8.280 -0.071 0.076 0.529 47 E N -2.331 117.744 120.200 -0.208 0.000 2.268 47 E HA -0.314 3.840 4.350 -0.326 0.000 0.195 47 E C 1.452 178.018 176.600 -0.058 0.000 0.995 47 E CA 2.201 58.487 56.400 -0.190 0.000 0.836 47 E CB -0.348 29.286 29.700 -0.109 0.000 0.763 47 E HN -0.587 7.581 8.360 -0.115 0.123 0.491 48 S N -2.754 112.953 115.700 0.011 0.000 2.478 48 S HA -0.029 4.440 4.470 -0.002 0.000 0.222 48 S C -0.032 174.601 174.600 0.056 0.000 1.008 48 S CA 0.243 58.433 58.200 -0.016 0.000 0.928 48 S CB 0.342 63.476 63.200 -0.110 0.000 0.781 48 S HN -0.050 8.087 8.310 0.020 0.186 0.518 49 F N 2.904 122.812 119.950 -0.070 0.000 2.392 49 F HA -0.112 4.405 4.527 -0.017 0.000 0.385 49 F C -0.999 174.772 175.800 -0.048 0.000 1.032 49 F CA -1.814 56.180 58.000 -0.009 0.000 1.008 49 F CB -0.732 38.358 39.000 0.151 0.000 0.915 49 F HN -0.883 7.574 8.300 0.462 0.120 0.532 50 P HA -0.054 4.388 4.420 0.036 0.000 0.227 50 P C -0.210 177.103 177.300 0.022 0.000 1.161 50 P CA 0.838 63.926 63.100 -0.019 0.000 0.788 50 P CB 0.540 32.152 31.700 -0.147 0.000 0.822 51 K N 0.029 120.437 120.400 0.014 0.000 2.762 51 K HA 0.242 4.591 4.320 0.049 0.000 0.180 51 K C -1.824 174.826 176.600 0.083 0.000 1.067 51 K CA -0.724 55.583 56.287 0.033 0.000 0.973 51 K CB -0.215 32.284 32.500 -0.001 0.000 1.290 51 K HN -0.252 7.946 8.250 -0.025 0.037 0.604 52 R N 0.622 121.215 120.500 0.156 0.000 2.778 52 R HA 0.534 5.030 4.340 0.260 0.000 0.277 52 R C -1.777 174.618 176.300 0.158 0.000 0.977 52 R CA -2.086 54.163 56.100 0.247 0.000 0.950 52 R CB 0.412 30.963 30.300 0.419 0.000 1.165 52 R HN -0.208 8.141 8.270 0.132 0.000 0.474 53 P HA 0.148 4.771 4.420 0.338 0.000 0.307 53 P C -2.059 175.330 177.300 0.147 0.000 1.306 53 P CA -0.719 62.506 63.100 0.209 0.000 0.742 53 P CB 1.656 33.446 31.700 0.150 0.000 1.349 54 L N -1.269 120.027 121.223 0.122 0.000 2.495 54 L HA 0.432 4.791 4.340 0.033 0.000 0.248 54 L C -2.291 174.591 176.870 0.019 0.000 1.229 54 L CA -1.866 53.005 54.840 0.052 0.000 0.942 54 L CB 0.665 42.749 42.059 0.041 0.000 1.242 54 L HN 0.139 8.449 8.230 0.133 0.000 0.484 55 P HA 0.055 4.477 4.420 0.004 0.000 0.271 55 P C -1.075 176.215 177.300 -0.016 0.000 1.244 55 P CA -0.688 62.413 63.100 0.002 0.000 0.793 55 P CB 0.628 32.331 31.700 0.005 0.000 0.984 56 E N -3.237 116.952 120.200 -0.018 0.000 2.210 56 E HA -0.477 3.860 4.350 -0.023 0.000 0.201 56 E C -1.294 175.283 176.600 -0.038 0.000 1.339 56 E CA 1.302 57.686 56.400 -0.026 0.000 0.699 56 E CB -1.371 28.314 29.700 -0.026 0.000 1.126 56 E HN 0.304 8.657 8.360 -0.012 0.000 0.355 57 R N -3.451 117.027 120.500 -0.037 0.000 2.604 57 R HA 0.212 4.519 4.340 -0.054 0.000 0.261 57 R C -0.690 175.583 176.300 -0.045 0.000 1.080 57 R CA -0.331 55.740 56.100 -0.049 0.000 0.917 57 R CB 3.381 33.645 30.300 -0.061 0.000 1.252 57 R HN -0.374 7.878 8.270 -0.030 0.000 0.456 58 T N 3.717 118.241 114.554 -0.051 0.000 3.688 58 T HA 0.130 4.448 4.350 -0.054 0.000 0.307 58 T C -1.094 173.572 174.700 -0.057 0.000 1.382 58 T CA 0.076 62.143 62.100 -0.055 0.000 1.136 58 T CB -1.102 67.731 68.868 -0.058 0.000 1.207 58 T HN 0.531 8.739 8.240 -0.054 0.000 0.854 59 N N 4.412 123.080 118.700 -0.053 0.000 2.443 59 N HA 0.519 5.394 4.740 -0.036 -0.156 0.295 59 N C -1.393 174.068 175.510 -0.082 0.000 1.076 59 N CA -0.238 52.783 53.050 -0.049 0.000 0.919 59 N CB 3.207 41.682 38.487 -0.020 0.000 1.176 59 N HN -0.458 7.855 8.380 -0.051 0.036 0.487 60 V N 3.456 123.317 119.914 -0.088 0.000 2.487 60 V HA 0.315 4.482 4.120 -0.113 -0.115 0.298 60 V C -1.540 174.478 176.094 -0.126 0.000 1.028 60 V CA -1.186 61.049 62.300 -0.108 0.000 0.860 60 V CB 2.949 34.708 31.823 -0.108 0.000 0.991 60 V HN 0.209 8.360 8.190 -0.066 0.000 0.427 61 V N 7.046 126.872 119.914 -0.147 0.000 2.461 61 V HA 0.136 4.257 4.120 -0.212 -0.129 0.275 61 V C -1.514 174.536 176.094 -0.074 0.000 1.047 61 V CA -0.540 61.663 62.300 -0.162 0.000 0.955 61 V CB 1.417 33.126 31.823 -0.189 0.000 0.988 61 V HN 0.309 8.288 8.190 -0.133 0.132 0.471 62 L N 9.806 130.998 121.223 -0.052 0.000 2.275 62 L HA 0.433 4.897 4.340 0.000 -0.124 0.288 62 L C -1.500 175.390 176.870 0.033 0.000 1.046 62 L CA -0.841 53.995 54.840 -0.007 0.000 0.805 62 L CB 2.477 44.527 42.059 -0.015 0.000 1.193 62 L HN 0.222 8.407 8.230 -0.074 0.000 0.426 63 T N 2.370 116.967 114.554 0.071 0.000 2.896 63 T HA 0.330 4.746 4.350 0.111 0.000 0.297 63 T C -0.210 174.580 174.700 0.150 0.000 1.108 63 T CA -1.944 60.224 62.100 0.113 0.000 1.004 63 T CB 2.836 71.783 68.868 0.133 0.000 1.159 63 T HN -0.211 8.070 8.240 0.069 0.000 0.499 64 H N 0.480 119.542 119.070 -0.012 0.000 2.357 64 H HA -0.243 4.324 4.556 0.019 0.000 0.301 64 H C -0.195 175.101 175.328 -0.054 0.000 1.082 64 H CA 2.652 58.683 56.048 -0.029 0.000 1.342 64 H CB 0.669 30.384 29.762 -0.079 0.000 1.389 64 H HN 0.278 8.680 8.280 0.203 0.000 0.511 65 Q N -2.921 116.832 119.800 -0.078 0.000 2.293 65 Q HA 0.208 4.398 4.340 -0.249 0.000 0.261 65 Q C 0.494 176.420 176.000 -0.123 0.000 0.960 65 Q CA -1.378 54.293 55.803 -0.220 0.000 0.882 65 Q CB 0.359 28.812 28.738 -0.475 0.000 1.275 65 Q HN -0.112 8.104 8.270 -0.091 0.000 0.445 66 E N 4.924 124.970 120.200 -0.257 0.000 2.106 66 E HA -0.395 3.955 4.350 -0.000 0.000 0.192 66 E C 0.196 176.778 176.600 -0.031 0.000 0.984 66 E CA 2.877 59.195 56.400 -0.137 0.000 0.806 66 E CB -0.440 29.088 29.700 -0.287 0.000 0.750 66 E HN 0.564 8.624 8.360 -0.501 0.000 0.458 67 D N -1.485 118.892 120.400 -0.039 0.000 2.178 67 D HA -0.143 4.515 4.640 0.030 0.000 0.201 67 D C 0.287 176.694 176.300 0.178 0.000 0.980 67 D CA 1.534 55.566 54.000 0.052 0.000 0.842 67 D CB 0.104 40.932 40.800 0.046 0.000 0.948 67 D HN -0.008 8.272 8.370 -0.123 0.016 0.472 68 Y N -0.981 119.303 120.300 -0.026 0.000 2.712 68 Y HA -0.146 4.398 4.550 -0.010 0.000 0.333 68 Y C -0.633 175.263 175.900 -0.007 0.000 1.225 68 Y CA -0.381 57.713 58.100 -0.010 0.000 1.499 68 Y CB 0.670 39.131 38.460 0.002 0.000 1.288 68 Y HN -0.741 7.550 8.280 0.216 0.118 0.575 69 Q N 0.983 120.809 119.800 0.043 0.000 2.256 69 Q HA 0.098 4.459 4.340 0.036 0.000 0.257 69 Q C -1.766 174.236 176.000 0.002 0.000 0.936 69 Q CA -1.082 54.729 55.803 0.013 0.000 0.903 69 Q CB 1.342 30.071 28.738 -0.016 0.000 1.263 69 Q HN 0.178 8.408 8.270 -0.066 0.000 0.440 70 A N 3.353 126.181 122.820 0.014 0.000 2.374 70 A HA 0.250 4.590 4.320 0.033 0.000 0.317 70 A C -1.602 175.984 177.584 0.004 0.000 1.094 70 A CA -0.862 51.186 52.037 0.017 0.000 0.765 70 A CB 1.976 20.981 19.000 0.008 0.000 1.268 70 A HN 0.178 8.336 8.150 0.013 0.000 0.438 71 Q N 1.807 121.627 119.800 0.033 0.000 2.293 71 Q HA 0.088 4.431 4.340 0.005 0.000 0.261 71 Q C 0.602 176.609 176.000 0.011 0.000 0.960 71 Q CA -0.432 55.388 55.803 0.028 0.000 0.882 71 Q CB 0.791 29.559 28.738 0.050 0.000 1.275 71 Q HN 0.364 8.682 8.270 0.080 0.000 0.445 72 G N 2.838 111.629 108.800 -0.016 0.000 2.241 72 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.244 72 G HA3 -0.272 3.678 3.960 -0.017 0.000 0.244 72 G C -2.412 172.431 174.900 -0.095 0.000 0.998 72 G CA 0.138 45.217 45.100 -0.035 0.000 0.621 72 G HN 0.397 8.680 8.290 -0.012 0.000 0.519 73 A N -1.693 121.047 122.820 -0.133 0.000 2.520 73 A HA 0.549 4.994 4.320 -0.111 -0.191 0.298 73 A C -1.869 175.650 177.584 -0.108 0.000 1.051 73 A CA -0.680 51.271 52.037 -0.145 0.000 0.690 73 A CB 2.783 21.641 19.000 -0.237 0.000 1.281 73 A HN -0.711 7.271 8.150 -0.118 0.097 0.402 74 V N 1.819 121.677 119.914 -0.093 0.000 2.673 74 V HA -0.141 3.944 4.120 -0.059 0.000 0.303 74 V C -0.923 175.134 176.094 -0.063 0.000 1.046 74 V CA 0.683 62.937 62.300 -0.076 0.000 1.126 74 V CB 1.031 32.797 31.823 -0.097 0.000 0.934 74 V HN -0.326 7.805 8.190 -0.098 0.000 0.487 75 V N 7.284 127.181 119.914 -0.029 0.000 2.348 75 V HA 0.515 4.928 4.120 -0.004 -0.295 0.270 75 V C 0.054 176.163 176.094 0.024 0.000 1.037 75 V CA -1.619 60.684 62.300 0.005 0.000 0.872 75 V CB -0.147 31.699 31.823 0.039 0.000 1.002 75 V HN 0.116 8.292 8.190 -0.023 0.000 0.464 76 V N 7.495 127.426 119.914 0.028 0.000 2.588 76 V HA 0.312 4.493 4.120 0.102 0.000 0.304 76 V C -0.438 175.716 176.094 0.099 0.000 1.042 76 V CA -1.699 60.635 62.300 0.056 0.000 0.877 76 V CB 2.528 34.343 31.823 -0.014 0.000 0.996 76 V HN -0.242 7.956 8.190 0.013 0.000 0.425 77 H N 4.694 123.757 119.070 -0.010 0.000 2.622 77 H HA 0.351 5.084 4.556 -0.028 -0.194 0.269 77 H C -0.842 174.471 175.328 -0.025 0.000 0.977 77 H CA -0.991 55.039 56.048 -0.030 0.000 1.179 77 H CB 0.849 30.577 29.762 -0.056 0.000 1.458 77 H HN 0.308 8.815 8.280 0.377 0.000 0.531 78 D N 1.833 121.973 120.400 -0.433 0.000 2.359 78 D HA 0.230 4.629 4.640 -0.401 0.000 0.230 78 D C 0.807 177.072 176.300 -0.059 0.000 1.118 78 D CA -0.514 53.283 54.000 -0.338 0.000 0.844 78 D CB 0.718 41.332 40.800 -0.309 0.000 1.059 78 D HN -0.184 7.989 8.370 -0.254 0.044 0.493 79 V N 3.275 123.200 119.914 0.017 0.000 2.343 79 V HA -0.342 3.920 4.120 0.236 0.000 0.247 79 V C 1.069 177.337 176.094 0.291 0.000 1.051 79 V CA 3.734 66.166 62.300 0.220 0.000 1.036 79 V CB 0.115 32.092 31.823 0.257 0.000 0.654 79 V HN 0.262 8.427 8.190 -0.041 0.000 0.451 80 A N -0.502 122.428 122.820 0.183 0.000 1.933 80 A HA -0.259 4.191 4.320 0.216 0.000 0.218 80 A C 1.561 179.239 177.584 0.155 0.000 1.175 80 A CA 2.851 54.986 52.037 0.162 0.000 0.628 80 A CB -1.178 17.870 19.000 0.081 0.000 0.814 80 A HN 0.107 8.324 8.150 0.111 0.000 0.444 81 A N -0.898 121.996 122.820 0.123 0.000 1.933 81 A HA -0.156 4.258 4.320 0.157 0.000 0.218 81 A C 2.471 180.217 177.584 0.270 0.000 1.175 81 A CA 2.734 54.876 52.037 0.175 0.000 0.628 81 A CB -0.909 18.180 19.000 0.149 0.000 0.814 81 A HN 0.147 8.342 8.150 0.076 0.000 0.444 82 V N -0.887 119.140 119.914 0.188 0.000 2.343 82 V HA -0.444 3.745 4.120 0.114 0.000 0.247 82 V C 1.877 178.071 176.094 0.166 0.000 1.051 82 V CA 4.554 66.937 62.300 0.139 0.000 1.036 82 V CB -0.725 31.144 31.823 0.076 0.000 0.654 82 V HN -0.662 7.620 8.190 0.154 0.000 0.451 83 F N 0.394 120.346 119.950 0.004 0.000 2.102 83 F HA -0.416 4.046 4.527 -0.108 0.000 0.298 83 F C 1.532 177.328 175.800 -0.006 0.000 1.105 83 F CA 2.821 60.772 58.000 -0.083 0.000 1.239 83 F CB -0.700 38.171 39.000 -0.215 0.000 0.991 83 F HN -0.768 7.674 8.300 0.236 0.000 0.474 84 A N -1.085 121.886 122.820 0.251 0.000 1.933 84 A HA -0.341 4.024 4.320 0.075 0.000 0.218 84 A C 2.025 179.679 177.584 0.117 0.000 1.175 84 A CA 3.013 55.120 52.037 0.117 0.000 0.628 84 A CB -1.083 17.940 19.000 0.038 0.000 0.814 84 A HN -0.100 8.197 8.150 0.245 0.000 0.444 85 Y N -0.913 119.441 120.300 0.089 0.000 2.145 85 Y HA -0.502 4.107 4.550 0.097 0.000 0.286 85 Y C 2.317 178.277 175.900 0.100 0.000 1.145 85 Y CA 4.510 62.654 58.100 0.075 0.000 1.148 85 Y CB -0.157 38.312 38.460 0.015 0.000 0.981 85 Y HN -0.171 8.227 8.280 0.353 0.094 0.507 86 A N -2.448 120.524 122.820 0.253 0.000 1.933 86 A HA -0.379 4.039 4.320 0.164 0.000 0.218 86 A C 1.191 178.891 177.584 0.193 0.000 1.175 86 A CA 2.930 55.079 52.037 0.185 0.000 0.628 86 A CB -0.693 18.383 19.000 0.126 0.000 0.814 86 A HN -0.364 7.941 8.150 0.258 0.000 0.444 87 K N -2.750 117.762 120.400 0.186 0.000 2.097 87 K HA -0.287 4.106 4.320 0.122 0.000 0.206 87 K C 2.381 179.035 176.600 0.091 0.000 1.049 87 K CA 2.504 58.864 56.287 0.123 0.000 0.933 87 K CB -0.035 32.509 32.500 0.074 0.000 0.717 87 K HN -0.594 7.692 8.250 0.214 0.093 0.442 88 Q N -4.289 115.576 119.800 0.110 0.000 2.124 88 Q HA -0.194 4.143 4.340 -0.006 0.000 0.202 88 Q C 1.041 177.065 176.000 0.041 0.000 0.977 88 Q CA 1.930 57.776 55.803 0.071 0.000 0.850 88 Q CB 0.674 29.473 28.738 0.102 0.000 0.901 88 Q HN -0.535 7.706 8.270 0.130 0.108 0.429 89 H N -1.363 117.733 119.070 0.043 0.000 2.410 89 H HA 0.410 4.985 4.556 0.033 0.000 0.232 89 H C -1.062 174.295 175.328 0.048 0.000 1.535 89 H CA -2.826 53.251 56.048 0.047 0.000 1.310 89 H CB 0.196 29.997 29.762 0.065 0.000 1.518 89 H HN -0.735 7.668 8.280 0.376 0.102 0.545 90 P HA -0.133 4.345 4.420 0.097 0.000 0.218 90 P C 0.354 177.700 177.300 0.078 0.000 1.149 90 P CA 1.876 65.026 63.100 0.082 0.000 0.817 90 P CB 0.152 31.880 31.700 0.046 0.000 0.785 91 D N -3.269 117.174 120.400 0.071 0.000 2.144 91 D HA -0.172 4.497 4.640 0.048 0.000 0.199 91 D C -0.138 176.206 176.300 0.073 0.000 0.984 91 D CA 1.549 55.586 54.000 0.061 0.000 0.834 91 D CB 0.116 40.946 40.800 0.049 0.000 0.955 91 D HN 0.335 8.716 8.370 0.063 0.027 0.465 92 Q N -1.051 118.812 119.800 0.105 0.000 2.304 92 Q HA -0.031 4.346 4.340 0.062 0.000 0.260 92 Q C -0.596 175.445 176.000 0.067 0.000 0.965 92 Q CA -0.194 55.659 55.803 0.083 0.000 0.898 92 Q CB 0.360 29.154 28.738 0.095 0.000 1.196 92 Q HN -0.687 7.557 8.270 0.145 0.113 0.402 93 E N 3.068 123.294 120.200 0.044 0.000 2.283 93 E HA 0.102 4.487 4.350 0.060 0.000 0.278 93 E C -1.676 174.940 176.600 0.026 0.000 1.027 93 E CA -0.816 55.610 56.400 0.044 0.000 0.843 93 E CB 1.110 30.833 29.700 0.038 0.000 1.062 93 E HN 0.160 8.540 8.360 0.034 0.000 0.401 94 L N 3.417 124.657 121.223 0.029 0.000 2.296 94 L HA 0.830 5.419 4.340 -0.025 -0.265 0.286 94 L C -0.849 176.006 176.870 -0.024 0.000 1.023 94 L CA -1.683 53.149 54.840 -0.014 0.000 0.812 94 L CB 1.722 43.759 42.059 -0.037 0.000 1.223 94 L HN 0.335 8.597 8.230 0.052 0.000 0.421 95 V N 5.837 125.726 119.914 -0.042 0.000 2.487 95 V HA 0.815 5.191 4.120 -0.020 -0.267 0.298 95 V C -0.986 175.052 176.094 -0.092 0.000 1.028 95 V CA -2.237 60.051 62.300 -0.020 0.000 0.860 95 V CB 2.782 34.654 31.823 0.082 0.000 0.991 95 V HN 0.111 8.276 8.190 -0.042 0.000 0.427 96 I N 6.623 127.054 120.570 -0.231 0.000 2.362 96 I HA 0.276 4.499 4.170 -0.168 -0.153 0.289 96 I C -1.445 174.697 176.117 0.042 0.000 0.994 96 I CA -1.416 59.722 61.300 -0.269 0.000 1.158 96 I CB 2.473 39.954 38.000 -0.866 0.000 1.315 96 I HN -0.291 7.765 8.210 -0.257 0.000 0.451 97 A N 8.314 131.201 122.820 0.112 0.000 3.249 97 A HA 0.543 4.906 4.320 0.072 0.000 0.297 97 A C -0.288 177.394 177.584 0.163 0.000 1.302 97 A CA -1.765 50.338 52.037 0.111 0.000 1.074 97 A CB -0.259 18.797 19.000 0.093 0.000 1.132 97 A HN -0.215 7.991 8.150 0.092 0.000 0.575 98 G N -0.629 108.339 108.800 0.280 0.000 2.760 98 G HA2 -0.291 3.869 3.960 0.334 0.000 0.246 98 G HA3 -0.291 3.737 3.960 0.114 0.000 0.246 98 G C -0.659 174.331 174.900 0.150 0.000 1.359 98 G CA -0.903 44.332 45.100 0.226 0.000 0.861 98 G HN -0.882 7.669 8.290 0.530 0.058 0.541 99 G N -3.260 105.592 108.800 0.087 0.000 2.563 99 G HA2 0.121 4.110 3.960 0.048 0.000 0.283 99 G HA3 0.121 4.094 3.960 0.022 0.000 0.283 99 G C -0.059 174.897 174.900 0.092 0.000 1.309 99 G CA -1.345 43.792 45.100 0.062 0.000 1.022 99 G HN -0.025 8.286 8.290 0.035 0.000 0.501 100 A N 0.128 122.945 122.820 -0.005 0.000 1.933 100 A HA -0.421 3.854 4.320 -0.076 0.000 0.218 100 A C 2.153 179.744 177.584 0.010 0.000 1.175 100 A CA 3.103 55.117 52.037 -0.038 0.000 0.628 100 A CB -0.450 18.490 19.000 -0.101 0.000 0.814 100 A HN 0.696 8.826 8.150 -0.033 0.000 0.444 101 Q N -1.498 118.293 119.800 -0.015 0.000 2.124 101 Q HA -0.364 3.953 4.340 -0.038 0.000 0.202 101 Q C 2.294 178.247 176.000 -0.078 0.000 0.977 101 Q CA 3.312 59.092 55.803 -0.038 0.000 0.850 101 Q CB -0.573 28.142 28.738 -0.038 0.000 0.901 101 Q HN 0.078 8.336 8.270 -0.020 0.000 0.429 102 I N -0.918 119.601 120.570 -0.084 0.000 2.226 102 I HA -0.380 3.526 4.170 -0.440 0.000 0.245 102 I C 1.896 177.903 176.117 -0.183 0.000 1.100 102 I CA 2.737 63.887 61.300 -0.249 0.000 1.374 102 I CB -0.499 37.385 38.000 -0.194 0.000 1.057 102 I HN -0.472 7.627 8.210 -0.029 0.094 0.413 103 F N -0.712 119.181 119.950 -0.095 0.000 2.102 103 F HA -0.445 4.258 4.527 0.294 0.000 0.298 103 F C 1.919 177.668 175.800 -0.087 0.000 1.105 103 F CA 4.349 62.357 58.000 0.014 0.000 1.239 103 F CB 0.051 38.999 39.000 -0.086 0.000 0.991 103 F HN -0.142 8.240 8.300 0.276 0.083 0.474 104 T N -0.823 113.764 114.554 0.056 0.000 2.708 104 T HA -0.406 3.922 4.350 -0.037 0.000 0.266 104 T C 1.936 176.619 174.700 -0.029 0.000 1.037 104 T CA 4.416 66.503 62.100 -0.021 0.000 1.146 104 T CB 0.254 69.100 68.868 -0.036 0.000 0.865 104 T HN -0.003 8.279 8.240 0.069 0.000 0.435 105 A N 0.548 123.321 122.820 -0.077 0.000 1.933 105 A HA -0.115 4.212 4.320 0.011 0.000 0.218 105 A C 2.017 179.707 177.584 0.177 0.000 1.175 105 A CA 2.592 54.601 52.037 -0.046 0.000 0.628 105 A CB -0.328 18.537 19.000 -0.225 0.000 0.814 105 A HN -0.390 7.685 8.150 -0.124 0.000 0.444 106 F N -5.965 113.987 119.950 0.004 0.000 2.664 106 F HA 0.160 4.718 4.527 0.051 0.000 0.303 106 F C 0.914 176.549 175.800 -0.275 0.000 1.092 106 F CA -2.271 55.702 58.000 -0.044 0.000 1.305 106 F CB -0.810 38.217 39.000 0.044 0.000 1.054 106 F HN -0.504 7.749 8.300 -0.058 0.012 0.565 107 K N 0.746 121.105 120.400 -0.069 0.000 2.097 107 K HA -0.275 3.817 4.320 -0.381 0.000 0.206 107 K C 1.578 178.076 176.600 -0.170 0.000 1.049 107 K CA 2.480 58.643 56.287 -0.208 0.000 0.933 107 K CB -0.377 32.037 32.500 -0.144 0.000 0.717 107 K HN -0.720 7.320 8.250 -0.002 0.208 0.442 108 D N -1.486 118.881 120.400 -0.056 0.000 2.178 108 D HA -0.204 4.416 4.640 -0.032 0.000 0.201 108 D C -0.217 176.074 176.300 -0.014 0.000 0.980 108 D CA 2.893 56.880 54.000 -0.023 0.000 0.842 108 D CB 0.351 41.162 40.800 0.019 0.000 0.948 108 D HN -0.061 8.304 8.370 -0.008 0.000 0.472 109 D N -1.643 118.753 120.400 -0.008 0.000 2.404 109 D HA 0.146 4.809 4.640 0.038 0.000 0.267 109 D C -1.586 174.706 176.300 -0.013 0.000 1.194 109 D CA -0.910 53.104 54.000 0.023 0.000 0.910 109 D CB 0.039 40.863 40.800 0.040 0.000 1.090 109 D HN -0.528 7.837 8.370 0.012 0.013 0.511 110 V N -0.479 119.365 119.914 -0.116 0.000 2.487 110 V HA 0.148 4.143 4.120 -0.208 0.000 0.298 110 V C -1.204 174.965 176.094 0.126 0.000 1.028 110 V CA -1.270 60.885 62.300 -0.241 0.000 0.860 110 V CB 2.410 33.790 31.823 -0.739 0.000 0.991 110 V HN -0.304 7.842 8.190 -0.073 0.000 0.427 111 D N 3.016 123.543 120.400 0.213 0.000 2.123 111 D HA -0.045 4.797 4.640 0.337 0.000 0.200 111 D C -0.316 176.267 176.300 0.473 0.000 0.976 111 D CA 2.588 56.782 54.000 0.322 0.000 0.831 111 D CB 1.360 42.293 40.800 0.222 0.000 0.974 111 D HN 0.481 8.949 8.370 0.163 0.000 0.469 112 T N -1.327 113.457 114.554 0.384 0.000 2.848 112 T HA 0.369 5.059 4.350 0.567 0.000 0.285 112 T C -1.835 173.084 174.700 0.366 0.000 0.995 112 T CA -1.080 61.279 62.100 0.432 0.000 0.970 112 T CB 2.092 71.148 68.868 0.312 0.000 0.976 112 T HN -0.634 7.777 8.240 0.285 0.000 0.441 113 L N 6.351 127.851 121.223 0.461 0.000 2.333 113 L HA 0.302 4.841 4.340 0.332 0.000 0.280 113 L C -2.628 174.461 176.870 0.364 0.000 1.004 113 L CA -0.343 54.693 54.840 0.327 0.000 0.820 113 L CB 3.491 45.570 42.059 0.033 0.000 1.247 113 L HN 0.992 9.660 8.230 0.730 0.000 0.416 114 L N 4.953 126.347 121.223 0.284 0.000 2.313 114 L HA 0.396 4.846 4.340 0.183 0.000 0.283 114 L C -1.671 174.841 176.870 -0.597 0.000 1.013 114 L CA -0.683 54.201 54.840 0.073 0.000 0.816 114 L CB 2.880 45.065 42.059 0.209 0.000 1.236 114 L HN 0.810 9.319 8.230 0.465 0.000 0.419 115 V N 6.306 125.868 119.914 -0.586 0.000 2.540 115 V HA 0.392 3.301 4.120 -2.019 0.000 0.302 115 V C -1.435 174.244 176.094 -0.693 0.000 1.035 115 V CA -0.882 60.776 62.300 -1.070 0.000 0.873 115 V CB 3.277 34.618 31.823 -0.804 0.000 0.992 115 V HN 0.148 8.263 8.190 -0.126 0.000 0.428 116 T N 7.991 122.051 114.554 -0.823 0.000 2.792 116 T HA 0.359 4.122 4.350 -0.979 0.000 0.280 116 T C -1.900 172.508 174.700 -0.487 0.000 0.990 116 T CA -0.475 61.149 62.100 -0.793 0.000 0.960 116 T CB 1.662 70.040 68.868 -0.816 0.000 0.939 116 T HN -0.094 7.535 8.240 -1.019 0.000 0.439 117 R N 8.001 128.276 120.500 -0.375 0.000 2.445 117 R HA 0.576 4.934 4.340 -0.203 -0.139 0.308 117 R C -1.849 174.347 176.300 -0.173 0.000 0.961 117 R CA -1.902 54.071 56.100 -0.211 0.000 0.862 117 R CB 3.029 33.266 30.300 -0.105 0.000 1.144 117 R HN -0.140 7.875 8.270 -0.426 0.000 0.447 118 L N 4.098 125.204 121.223 -0.194 0.000 2.307 118 L HA 0.258 4.538 4.340 -0.101 0.000 0.284 118 L C -0.510 176.286 176.870 -0.123 0.000 1.023 118 L CA -1.108 53.617 54.840 -0.191 0.000 0.810 118 L CB 2.765 44.571 42.059 -0.422 0.000 1.231 118 L HN -0.106 7.999 8.230 -0.208 0.000 0.423 119 A N 5.398 128.176 122.820 -0.071 0.000 1.933 119 A HA -0.155 4.137 4.320 -0.046 0.000 0.218 119 A C -0.302 177.241 177.584 -0.068 0.000 1.175 119 A CA 1.584 53.587 52.037 -0.057 0.000 0.628 119 A CB 0.149 19.120 19.000 -0.048 0.000 0.814 119 A HN -0.031 8.095 8.150 -0.041 0.000 0.444 120 G N -4.429 104.322 108.800 -0.082 0.000 2.588 120 G HA2 0.132 4.049 3.960 -0.071 0.000 0.281 120 G HA3 0.132 4.055 3.960 -0.061 0.000 0.281 120 G C -2.400 172.445 174.900 -0.092 0.000 1.236 120 G CA -1.073 43.980 45.100 -0.078 0.000 0.969 120 G HN -0.633 7.592 8.290 -0.090 0.011 0.504 121 S N -1.670 113.977 115.700 -0.089 0.000 2.549 121 S HA 0.161 4.614 4.470 -0.029 0.000 0.280 121 S C -1.552 173.007 174.600 -0.068 0.000 1.109 121 S CA -0.765 57.404 58.200 -0.050 0.000 0.905 121 S CB 2.545 65.715 63.200 -0.050 0.000 1.081 121 S HN -0.059 8.176 8.310 -0.126 0.000 0.477 122 F N 1.736 121.694 119.950 0.014 0.000 2.588 122 F HA 0.146 4.722 4.527 0.081 0.000 0.314 122 F C -1.024 174.827 175.800 0.084 0.000 1.069 122 F CA -0.797 57.257 58.000 0.091 0.000 0.931 122 F CB 3.801 42.931 39.000 0.217 0.000 1.260 122 F HN -0.297 8.230 8.300 0.205 -0.104 0.465 123 E N 1.825 122.189 120.200 0.274 0.000 2.266 123 E HA 0.205 4.636 4.350 0.135 0.000 0.277 123 E C -0.978 175.743 176.600 0.202 0.000 1.018 123 E CA -0.465 56.041 56.400 0.177 0.000 0.840 123 E CB 1.481 31.244 29.700 0.106 0.000 1.082 123 E HN 0.218 8.749 8.360 0.285 0.000 0.395 124 G N 1.242 110.125 108.800 0.137 0.000 2.559 124 G HA2 0.005 4.029 3.960 0.106 0.000 0.291 124 G HA3 0.005 4.039 3.960 0.124 0.000 0.291 124 G C -1.791 173.152 174.900 0.071 0.000 1.424 124 G CA 0.161 45.328 45.100 0.111 0.000 0.786 124 G HN -0.002 8.355 8.290 0.111 0.000 0.485 125 D N -2.712 117.718 120.400 0.051 0.000 2.339 125 D HA 0.009 4.668 4.640 0.032 0.000 0.217 125 D C 0.051 176.365 176.300 0.023 0.000 1.050 125 D CA 0.555 54.575 54.000 0.032 0.000 0.856 125 D CB 0.209 41.023 40.800 0.022 0.000 0.922 125 D HN 0.196 8.596 8.370 0.051 0.000 0.518 126 T N 2.304 116.876 114.554 0.030 0.000 2.779 126 T HA 0.233 4.586 4.350 0.005 0.000 0.280 126 T C -1.557 173.157 174.700 0.024 0.000 0.987 126 T CA -0.430 61.679 62.100 0.016 0.000 0.966 126 T CB 1.530 70.401 68.868 0.005 0.000 0.933 126 T HN -0.708 7.496 8.240 0.045 0.063 0.442 127 K N 4.447 124.852 120.400 0.008 0.000 2.259 127 K HA 0.525 5.032 4.320 0.025 -0.172 0.252 127 K C -0.938 175.652 176.600 -0.016 0.000 0.936 127 K CA -1.823 54.469 56.287 0.009 0.000 0.810 127 K CB 1.988 34.493 32.500 0.009 0.000 1.143 127 K HN 0.146 8.395 8.250 -0.002 0.000 0.427 128 M N 3.298 122.889 119.600 -0.016 0.000 2.233 128 M HA -0.083 4.340 4.480 -0.094 0.000 0.350 128 M C -0.008 176.257 176.300 -0.059 0.000 1.176 128 M CA -0.154 55.112 55.300 -0.057 0.000 1.150 128 M CB 0.855 33.433 32.600 -0.036 0.000 1.530 128 M HN 0.011 8.305 8.290 0.006 0.000 0.459 129 I N 0.676 121.188 120.570 -0.097 0.000 3.004 129 I HA 0.354 4.493 4.170 -0.051 0.000 0.287 129 I C -1.445 174.631 176.117 -0.068 0.000 1.144 129 I CA -1.991 59.262 61.300 -0.078 0.000 1.353 129 I CB -0.764 37.178 38.000 -0.096 0.000 1.417 129 I HN -0.012 8.114 8.210 -0.140 0.000 0.602 130 P HA 0.140 4.565 4.420 0.010 0.000 0.268 130 P C -2.061 175.220 177.300 -0.032 0.000 1.205 130 P CA -0.138 62.956 63.100 -0.011 0.000 0.771 130 P CB 0.303 32.008 31.700 0.009 0.000 0.858 131 L N 1.469 122.689 121.223 -0.005 0.000 2.296 131 L HA 0.203 4.481 4.340 -0.103 0.000 0.286 131 L C -0.247 176.647 176.870 0.039 0.000 1.023 131 L CA -0.528 54.281 54.840 -0.051 0.000 0.812 131 L CB 0.729 42.712 42.059 -0.127 0.000 1.223 131 L HN -0.046 8.208 8.230 0.039 0.000 0.421 132 N N 3.816 122.529 118.700 0.022 0.000 2.415 132 N HA 0.068 4.912 4.740 0.173 0.000 0.246 132 N C 0.157 175.776 175.510 0.181 0.000 1.078 132 N CA 0.062 53.185 53.050 0.121 0.000 0.942 132 N CB 0.628 39.169 38.487 0.091 0.000 1.140 132 N HN 0.329 8.687 8.380 -0.037 0.000 0.501 133 W N 4.247 125.615 121.300 0.113 0.000 2.363 133 W HA -0.310 4.508 4.660 0.264 0.000 0.296 133 W C 1.401 178.052 176.519 0.220 0.000 1.212 133 W CA 3.956 61.424 57.345 0.204 0.000 1.260 133 W CB 0.233 29.807 29.460 0.190 0.000 1.131 133 W HN 0.268 8.760 8.180 0.520 0.000 0.530 134 D N -3.218 117.409 120.400 0.378 0.000 2.144 134 D HA -0.291 4.513 4.640 0.275 0.000 0.200 134 D C 0.945 177.381 176.300 0.227 0.000 0.978 134 D CA 2.901 57.059 54.000 0.263 0.000 0.833 134 D CB -0.045 40.866 40.800 0.186 0.000 0.961 134 D HN -0.079 8.494 8.370 0.355 0.010 0.470 135 D N -2.528 118.009 120.400 0.229 0.000 2.144 135 D HA -0.169 4.592 4.640 0.201 0.000 0.199 135 D C -0.231 176.312 176.300 0.406 0.000 0.984 135 D CA 3.050 57.200 54.000 0.250 0.000 0.834 135 D CB 0.477 41.394 40.800 0.195 0.000 0.955 135 D HN -0.664 7.734 8.370 0.218 0.103 0.465 136 F N -5.367 114.662 119.950 0.131 0.000 2.599 136 F HA 0.204 4.832 4.527 0.169 0.000 0.311 136 F C -2.109 173.900 175.800 0.349 0.000 1.076 136 F CA -0.359 57.760 58.000 0.199 0.000 0.937 136 F CB 4.621 43.721 39.000 0.166 0.000 1.282 136 F HN -0.854 7.675 8.300 0.382 0.000 0.460 137 T N 1.866 116.595 114.554 0.291 0.000 2.916 137 T HA 0.441 4.915 4.350 0.207 0.000 0.292 137 T C -1.985 172.599 174.700 -0.193 0.000 1.055 137 T CA -2.494 59.680 62.100 0.123 0.000 1.009 137 T CB 2.757 71.622 68.868 -0.004 0.000 1.118 137 T HN 0.272 8.478 8.240 -0.057 0.000 0.497 138 K N 5.747 125.591 120.400 -0.925 0.000 2.285 138 K HA 0.165 3.910 4.320 -1.180 -0.133 0.286 138 K C 0.698 177.006 176.600 -0.486 0.000 1.072 138 K CA -0.343 55.237 56.287 -1.179 0.000 0.913 138 K CB 0.154 31.642 32.500 -1.688 0.000 1.067 138 K HN 0.245 7.932 8.250 -0.939 0.000 0.479 139 V N -0.091 119.652 119.914 -0.286 0.000 2.343 139 V HA -0.244 3.794 4.120 -0.136 0.000 0.247 139 V C 0.127 176.139 176.094 -0.136 0.000 1.051 139 V CA 2.060 64.271 62.300 -0.148 0.000 1.036 139 V CB 0.161 31.946 31.823 -0.063 0.000 0.654 139 V HN 0.615 8.656 8.190 -0.249 0.000 0.451 140 S N -3.756 111.853 115.700 -0.151 0.000 2.588 140 S HA 0.230 4.638 4.470 -0.104 0.000 0.269 140 S C -2.153 172.387 174.600 -0.100 0.000 1.157 140 S CA -0.430 57.710 58.200 -0.101 0.000 0.824 140 S CB 2.279 65.453 63.200 -0.044 0.000 1.126 140 S HN -0.626 7.574 8.310 -0.184 0.000 0.464 141 S N 0.839 116.507 115.700 -0.054 0.000 2.548 141 S HA 0.444 4.915 4.470 0.002 0.000 0.286 141 S C -1.078 173.534 174.600 0.021 0.000 1.098 141 S CA -0.823 57.369 58.200 -0.013 0.000 0.930 141 S CB 2.883 66.072 63.200 -0.019 0.000 1.070 141 S HN 0.098 8.382 8.310 -0.044 0.000 0.480 142 R N 1.888 122.422 120.500 0.058 0.000 2.686 142 R HA 0.280 4.641 4.340 0.036 0.000 0.283 142 R C -1.803 174.545 176.300 0.081 0.000 0.978 142 R CA -0.898 55.237 56.100 0.058 0.000 0.897 142 R CB 3.627 33.956 30.300 0.050 0.000 1.192 142 R HN 0.924 9.142 8.270 0.085 0.104 0.457 143 T N 4.923 119.513 114.554 0.059 0.000 2.792 143 T HA 0.152 4.550 4.350 0.079 0.000 0.280 143 T C -1.060 173.671 174.700 0.053 0.000 0.990 143 T CA -0.383 61.752 62.100 0.059 0.000 0.960 143 T CB 1.350 70.239 68.868 0.035 0.000 0.939 143 T HN 0.160 8.425 8.240 0.042 0.000 0.439 144 V N 6.516 126.469 119.914 0.064 0.000 2.487 144 V HA 0.230 4.362 4.120 0.020 0.000 0.298 144 V C -1.669 174.380 176.094 -0.075 0.000 1.028 144 V CA -1.382 60.931 62.300 0.022 0.000 0.860 144 V CB 2.021 33.910 31.823 0.110 0.000 0.991 144 V HN 0.286 8.528 8.190 0.086 0.000 0.427 145 E N 6.112 126.271 120.200 -0.067 0.000 2.145 145 E HA 0.070 4.360 4.350 -0.099 0.000 0.270 145 E C -1.674 174.872 176.600 -0.091 0.000 0.906 145 E CA -0.851 55.502 56.400 -0.080 0.000 0.761 145 E CB 1.834 31.510 29.700 -0.040 0.000 1.116 145 E HN 0.260 8.597 8.360 -0.037 0.000 0.408 146 D N 4.856 125.184 120.400 -0.120 0.000 2.299 146 D HA 0.300 4.901 4.640 -0.065 0.000 0.243 146 D C 0.450 176.718 176.300 -0.054 0.000 0.982 146 D CA -1.126 52.819 54.000 -0.091 0.000 0.924 146 D CB 2.207 42.928 40.800 -0.132 0.000 1.238 146 D HN 0.430 8.717 8.370 -0.138 0.000 0.484 147 T N 0.133 114.670 114.554 -0.029 0.000 2.708 147 T HA -0.221 4.118 4.350 -0.018 0.000 0.266 147 T C 0.014 174.704 174.700 -0.018 0.000 1.037 147 T CA 1.893 63.983 62.100 -0.017 0.000 1.146 147 T CB 0.459 69.324 68.868 -0.004 0.000 0.865 147 T HN -0.285 7.941 8.240 -0.022 0.000 0.435 148 N N -0.065 118.626 118.700 -0.015 0.000 2.488 148 N HA 0.196 4.930 4.740 -0.009 0.000 0.274 148 N C -1.185 174.309 175.510 -0.026 0.000 1.111 148 N CA -2.197 50.846 53.050 -0.011 0.000 0.974 148 N CB 1.287 39.777 38.487 0.006 0.000 1.089 148 N HN -0.297 8.076 8.380 -0.013 0.000 0.465 149 P HA -0.190 4.206 4.420 -0.040 0.000 0.216 149 P C -0.818 176.458 177.300 -0.039 0.000 1.150 149 P CA 1.889 64.969 63.100 -0.034 0.000 0.837 149 P CB 0.204 31.886 31.700 -0.029 0.000 0.786 150 A N -4.535 118.270 122.820 -0.025 0.000 1.933 150 A HA -0.220 4.167 4.320 -0.035 -0.088 0.218 150 A C 2.346 179.923 177.584 -0.012 0.000 1.175 150 A CA 2.329 54.355 52.037 -0.018 0.000 0.628 150 A CB -0.274 18.733 19.000 0.011 0.000 0.814 150 A HN -0.728 7.583 8.150 -0.017 -0.172 0.444 151 L N -5.177 116.038 121.223 -0.012 0.000 2.083 151 L HA -0.233 4.140 4.340 0.054 0.000 0.209 151 L C 1.203 177.959 176.870 -0.189 0.000 1.083 151 L CA 1.462 56.288 54.840 -0.023 0.000 0.752 151 L CB 0.109 42.159 42.059 -0.015 0.000 0.899 151 L HN -0.886 7.231 8.230 -0.009 0.107 0.433 152 T N 0.196 114.631 114.554 -0.199 0.000 2.928 152 T HA -0.183 3.885 4.350 -0.470 0.000 0.305 152 T C -1.522 173.030 174.700 -0.246 0.000 1.035 152 T CA 3.174 65.094 62.100 -0.299 0.000 1.145 152 T CB 0.537 69.317 68.868 -0.146 0.000 0.963 152 T HN -0.701 7.469 8.240 -0.117 0.000 0.545 153 H N 3.326 122.380 119.070 -0.026 0.000 3.008 153 H HA 0.393 4.904 4.556 -0.074 0.000 0.354 153 H C -1.527 173.780 175.328 -0.034 0.000 1.252 153 H CA -2.065 53.948 56.048 -0.057 0.000 1.117 153 H CB 2.659 32.365 29.762 -0.093 0.000 1.857 153 H HN -0.099 7.818 8.280 -0.606 0.000 0.547 154 T N -0.966 113.661 114.554 0.122 0.000 2.792 154 T HA 0.305 4.815 4.350 0.140 -0.075 0.280 154 T C -1.808 172.903 174.700 0.018 0.000 0.990 154 T CA -0.462 61.692 62.100 0.090 0.000 0.960 154 T CB 1.193 70.095 68.868 0.057 0.000 0.939 154 T HN -0.012 8.264 8.240 0.059 0.000 0.439 155 Y N 6.365 126.670 120.300 0.008 0.000 2.331 155 Y HA 0.174 4.683 4.550 -0.068 0.000 0.338 155 Y C -1.886 174.013 175.900 -0.002 0.000 0.992 155 Y CA -0.332 57.743 58.100 -0.042 0.000 1.121 155 Y CB 2.500 40.895 38.460 -0.109 0.000 1.184 155 Y HN 0.439 8.855 8.280 0.226 0.000 0.469 156 E N 3.264 123.602 120.200 0.229 0.000 2.340 156 E HA 0.425 4.941 4.350 0.127 -0.090 0.273 156 E C -1.874 174.897 176.600 0.285 0.000 0.891 156 E CA -1.276 55.243 56.400 0.199 0.000 0.757 156 E CB 4.229 34.055 29.700 0.211 0.000 1.231 156 E HN -0.059 8.387 8.360 0.143 0.000 0.439 157 V N -0.027 119.984 119.914 0.163 0.000 2.448 157 V HA 0.398 4.750 4.120 0.387 0.000 0.295 157 V C -1.191 175.004 176.094 0.168 0.000 1.025 157 V CA -2.073 60.378 62.300 0.252 0.000 0.859 157 V CB 0.796 32.718 31.823 0.167 0.000 0.988 157 V HN 0.249 8.450 8.190 0.019 0.000 0.431 158 W N 6.170 127.563 121.300 0.154 0.000 2.627 158 W HA 0.575 5.437 4.660 0.110 -0.136 0.339 158 W C -1.111 175.615 176.519 0.346 0.000 1.058 158 W CA -2.134 55.350 57.345 0.233 0.000 1.223 158 W CB 3.081 32.747 29.460 0.343 0.000 1.389 158 W HN 1.081 9.690 8.180 0.714 0.000 0.541 159 Q N -0.473 119.433 119.800 0.177 0.000 2.421 159 Q HA 0.608 5.061 4.340 0.187 0.000 0.280 159 Q C -0.841 174.396 176.000 -1.272 0.000 1.085 159 Q CA -1.583 54.080 55.803 -0.233 0.000 0.807 159 Q CB 5.781 34.474 28.738 -0.075 0.000 1.405 159 Q HN 1.038 9.343 8.270 0.058 0.000 0.419 160 K N 2.740 122.241 120.400 -1.499 0.000 2.401 160 K HA -0.089 3.161 4.320 -1.784 0.000 0.278 160 K C -0.480 175.844 176.600 -0.460 0.000 1.018 160 K CA 0.454 56.049 56.287 -1.154 0.000 0.981 160 K CB 0.325 32.650 32.500 -0.292 0.000 0.933 160 K HN -0.210 7.597 8.250 -0.737 0.000 0.477 161 K N 3.865 124.086 120.400 -0.298 0.000 2.324 161 K HA 0.191 4.435 4.320 -0.127 0.000 0.253 161 K C -0.866 175.700 176.600 -0.056 0.000 0.932 161 K CA -0.877 55.329 56.287 -0.134 0.000 0.799 161 K CB 1.723 34.167 32.500 -0.093 0.000 1.154 161 K HN -0.069 8.001 8.250 -0.301 0.000 0.425 162 A N 0.000 122.799 122.820 -0.034 0.000 2.254 162 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 162 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 162 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 162 A HN 0.000 8.125 8.150 -0.041 0.000 0.486