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 1v3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MARMNRPAPV EVSYKHMRFL ITHNPTNATL STFIEDLKKY GATTVVRVCE DATA SEQUENCE VTYDKTPLEK DGITVVDWPF DDGAPPPGKV VEDWLSLVKA KFCEAPGSCV DATA SEQUENCE AVHCVAGLGR APVLVALALI ESGMKYEDAI QFIRQKRRGA INSKQLTYLE DATA SEQUENCE KYRPKQRLRF KD 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 0.020 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 A N 1.483 124.310 122.820 0.011 0.000 1.594 2 A HA 0.141 4.462 4.320 0.003 0.000 0.200 2 A C -0.089 177.500 177.584 0.009 0.000 1.674 2 A CA 0.724 52.765 52.037 0.006 0.000 1.272 2 A CB 0.344 19.344 19.000 0.001 0.000 1.157 2 A HN -0.273 7.885 8.150 0.013 0.000 0.486 3 R N -0.348 120.158 120.500 0.009 0.000 2.357 3 R HA -0.133 4.213 4.340 0.009 0.000 0.202 3 R C 0.093 176.403 176.300 0.016 0.000 1.047 3 R CA 0.238 56.345 56.100 0.011 0.000 1.034 3 R CB -0.572 29.732 30.300 0.008 0.000 0.875 3 R HN 0.112 8.386 8.270 0.008 0.000 0.473 4 M N 0.321 119.933 119.600 0.021 0.000 2.427 4 M HA -0.229 4.265 4.480 0.023 0.000 0.345 4 M C -0.545 175.776 176.300 0.034 0.000 1.653 4 M CA 1.225 56.541 55.300 0.027 0.000 1.138 4 M CB -0.262 32.356 32.600 0.031 0.000 1.995 4 M HN -0.391 7.794 8.290 0.020 0.117 0.459 5 N N 6.184 124.902 118.700 0.031 0.000 2.193 5 N HA 0.096 4.862 4.740 0.044 0.000 0.210 5 N C 0.646 176.179 175.510 0.038 0.000 1.215 5 N CA 0.422 53.493 53.050 0.035 0.000 0.901 5 N CB 0.909 39.411 38.487 0.026 0.000 1.060 5 N HN 0.418 8.812 8.380 0.025 0.000 0.508 6 R N 0.177 120.696 120.500 0.032 0.000 2.070 6 R HA 0.000 4.358 4.340 0.029 0.000 0.233 6 R C -1.379 174.944 176.300 0.038 0.000 1.137 6 R CA 1.019 57.137 56.100 0.030 0.000 0.945 6 R CB -1.336 28.977 30.300 0.022 0.000 0.845 6 R HN -0.028 8.259 8.270 0.028 0.000 0.430 7 P HA 0.054 4.495 4.420 0.035 0.000 0.276 7 P C -1.641 175.694 177.300 0.059 0.000 1.243 7 P CA -0.338 62.788 63.100 0.042 0.000 0.768 7 P CB 0.140 31.862 31.700 0.036 0.000 0.856 8 A N 5.535 128.392 122.820 0.062 0.000 2.269 8 A HA 0.314 4.692 4.320 0.096 0.000 0.319 8 A C -1.079 176.517 177.584 0.019 0.000 1.110 8 A CA -2.060 50.023 52.037 0.075 0.000 0.847 8 A CB -0.360 18.716 19.000 0.126 0.000 1.161 8 A HN 0.023 8.205 8.150 0.053 0.000 0.497 9 P HA 0.020 4.487 4.420 -0.023 -0.061 0.275 9 P C -1.664 175.524 177.300 -0.186 0.000 1.266 9 P CA -0.989 62.027 63.100 -0.139 0.000 0.793 9 P CB 0.786 32.326 31.700 -0.267 0.000 1.074 10 V N 1.706 121.546 119.914 -0.124 0.000 2.409 10 V HA 0.166 4.244 4.120 -0.070 0.000 0.291 10 V C -1.155 174.892 176.094 -0.078 0.000 1.020 10 V CA -1.462 60.796 62.300 -0.070 0.000 0.848 10 V CB 1.541 33.370 31.823 0.010 0.000 0.990 10 V HN 0.421 8.567 8.190 -0.073 0.000 0.430 11 E N 8.801 128.962 120.200 -0.064 0.000 2.130 11 E HA 0.164 4.642 4.350 -0.008 -0.132 0.284 11 E C -1.460 175.173 176.600 0.056 0.000 1.018 11 E CA -1.921 54.478 56.400 -0.002 0.000 0.817 11 E CB -0.302 29.418 29.700 0.033 0.000 1.078 11 E HN 0.379 8.708 8.360 -0.052 0.000 0.396 12 V N 6.831 126.805 119.914 0.102 0.000 2.334 12 V HA 0.179 4.324 4.120 0.042 0.000 0.267 12 V C -1.929 174.235 176.094 0.116 0.000 1.040 12 V CA -1.765 60.592 62.300 0.095 0.000 0.866 12 V CB 0.425 32.324 31.823 0.128 0.000 1.019 12 V HN 0.828 8.990 8.190 0.135 0.109 0.468 13 S N 8.785 124.517 115.700 0.054 0.000 2.464 13 S HA 0.198 4.907 4.470 0.146 -0.152 0.313 13 S C -0.524 174.070 174.600 -0.009 0.000 1.078 13 S CA -1.109 57.135 58.200 0.074 0.000 1.096 13 S CB -0.122 63.123 63.200 0.075 0.000 1.032 13 S HN 0.416 8.736 8.310 0.016 0.000 0.498 14 Y N 9.346 129.694 120.300 0.080 0.000 2.295 14 Y HA -0.026 4.555 4.550 0.051 0.000 0.331 14 Y C -0.258 175.613 175.900 -0.049 0.000 1.311 14 Y CA -0.116 58.012 58.100 0.046 0.000 1.430 14 Y CB 1.185 39.711 38.460 0.110 0.000 1.339 14 Y HN 0.169 8.587 8.280 0.229 0.000 0.552 15 K N 0.332 120.826 120.400 0.158 0.000 2.211 15 K HA -0.376 3.913 4.320 -0.051 0.000 0.204 15 K C 0.013 176.426 176.600 -0.312 0.000 1.047 15 K CA 2.145 58.355 56.287 -0.128 0.000 0.935 15 K CB -0.287 32.076 32.500 -0.229 0.000 0.728 15 K HN 0.286 8.787 8.250 0.418 0.000 0.452 16 H N -3.669 115.339 119.070 -0.102 0.000 2.415 16 H HA -0.058 4.263 4.556 -0.393 0.000 0.297 16 H C -0.430 174.362 175.328 -0.895 0.000 1.048 16 H CA 1.132 56.953 56.048 -0.379 0.000 1.365 16 H CB 0.893 30.505 29.762 -0.249 0.000 1.421 16 H HN -0.149 7.999 8.280 -0.160 0.037 0.533 17 M N -8.453 110.955 119.600 -0.320 0.000 3.680 17 M HA 0.134 4.467 4.480 -0.247 0.000 0.366 17 M C -2.530 173.904 176.300 0.224 0.000 1.528 17 M CA -1.089 54.128 55.300 -0.139 0.000 0.916 17 M CB 1.535 34.161 32.600 0.044 0.000 2.272 17 M HN -1.028 7.266 8.290 0.006 0.000 0.517 18 R N 0.092 120.816 120.500 0.373 0.000 2.532 18 R HA 0.732 5.493 4.340 0.318 -0.230 0.297 18 R C -2.088 174.488 176.300 0.460 0.000 0.984 18 R CA -1.101 55.209 56.100 0.350 0.000 0.884 18 R CB 2.727 33.170 30.300 0.238 0.000 1.182 18 R HN 0.029 8.568 8.270 0.448 0.000 0.442 19 F N 5.548 125.558 119.950 0.099 0.000 2.493 19 F HA 0.508 5.229 4.527 0.046 -0.167 0.329 19 F C -1.312 174.509 175.800 0.036 0.000 1.126 19 F CA -2.329 55.712 58.000 0.068 0.000 0.937 19 F CB 3.324 42.379 39.000 0.091 0.000 1.146 19 F HN 0.750 9.309 8.300 0.432 0.000 0.442 20 L N 3.779 125.016 121.223 0.023 0.000 2.371 20 L HA 0.567 5.073 4.340 -0.046 -0.194 0.272 20 L C -0.577 176.308 176.870 0.025 0.000 1.124 20 L CA -0.564 54.248 54.840 -0.046 0.000 0.816 20 L CB 1.068 43.019 42.059 -0.180 0.000 1.129 20 L HN 0.739 8.778 8.230 -0.109 0.126 0.448 21 I N -2.639 117.951 120.570 0.033 0.000 2.466 21 I HA 0.813 5.236 4.170 0.126 -0.178 0.289 21 I C -0.874 175.300 176.117 0.094 0.000 1.026 21 I CA -2.388 58.969 61.300 0.095 0.000 1.078 21 I CB 2.292 40.365 38.000 0.121 0.000 1.249 21 I HN 0.984 9.077 8.210 -0.013 0.108 0.429 22 T N 8.924 123.577 114.554 0.165 0.000 2.809 22 T HA 0.375 4.826 4.350 0.168 0.000 0.284 22 T C -0.418 174.400 174.700 0.197 0.000 0.992 22 T CA -0.853 61.379 62.100 0.219 0.000 0.957 22 T CB 1.342 70.436 68.868 0.378 0.000 0.942 22 T HN -0.158 8.201 8.240 0.199 0.000 0.439 23 H N 7.120 126.251 119.070 0.102 0.000 2.430 23 H HA -0.198 4.385 4.556 0.045 0.000 0.359 23 H C 0.260 175.645 175.328 0.095 0.000 1.672 23 H CA 2.154 58.245 56.048 0.071 0.000 1.445 23 H CB 1.305 31.095 29.762 0.046 0.000 1.642 23 H HN 0.284 8.744 8.280 0.299 0.000 0.593 24 N N -2.165 116.657 118.700 0.202 0.000 5.823 24 N HA -0.245 4.570 4.740 0.126 0.000 0.383 24 N C -2.301 173.289 175.510 0.134 0.000 1.085 24 N CA 0.938 54.070 53.050 0.136 0.000 2.375 24 N CB -0.214 38.345 38.487 0.120 0.000 0.626 24 N HN 0.112 8.654 8.380 0.270 0.000 0.661 25 P HA 0.079 4.690 4.420 0.319 0.000 0.302 25 P C -0.382 176.899 177.300 -0.032 0.000 1.301 25 P CA -0.270 62.916 63.100 0.145 0.000 0.745 25 P CB 0.893 32.626 31.700 0.056 0.000 1.331 26 T N -4.445 109.978 114.554 -0.218 0.000 2.765 26 T HA 0.194 4.274 4.350 -0.451 0.000 0.251 26 T C 1.175 175.741 174.700 -0.223 0.000 1.027 26 T CA -2.722 59.120 62.100 -0.429 0.000 1.030 26 T CB 2.056 70.452 68.868 -0.786 0.000 1.935 26 T HN 0.067 8.255 8.240 -0.087 0.000 0.563 27 N N 0.693 119.254 118.700 -0.232 0.000 3.535 27 N HA -0.546 4.104 4.740 -0.150 0.000 0.197 27 N C 1.282 176.733 175.510 -0.100 0.000 0.207 27 N CA 3.191 56.162 53.050 -0.131 0.000 2.472 27 N CB -1.157 37.299 38.487 -0.052 0.000 1.267 27 N HN 0.426 8.596 8.380 -0.349 0.000 0.388 28 A N -1.243 121.537 122.820 -0.066 0.000 1.972 28 A HA -0.183 4.117 4.320 -0.034 0.000 0.219 28 A C 0.644 178.202 177.584 -0.043 0.000 1.169 28 A CA 2.325 54.338 52.037 -0.042 0.000 0.635 28 A CB -0.145 18.841 19.000 -0.023 0.000 0.810 28 A HN -0.051 8.063 8.150 -0.059 0.000 0.446 29 T N -4.972 109.545 114.554 -0.061 0.000 3.044 29 T HA 0.036 4.524 4.350 -0.012 -0.145 0.250 29 T C 1.347 176.018 174.700 -0.048 0.000 1.081 29 T CA 0.486 62.563 62.100 -0.038 0.000 1.040 29 T CB 1.395 70.248 68.868 -0.026 0.000 0.962 29 T HN -0.683 7.488 8.240 -0.084 0.018 0.506 30 L N 3.411 124.554 121.223 -0.134 0.000 2.079 30 L HA -0.317 3.922 4.340 -0.169 0.000 0.210 30 L C 0.834 177.671 176.870 -0.054 0.000 1.081 30 L CA 2.867 57.602 54.840 -0.175 0.000 0.752 30 L CB -0.483 41.354 42.059 -0.370 0.000 0.896 30 L HN -0.220 7.801 8.230 -0.160 0.113 0.433 31 S N -1.657 114.012 115.700 -0.053 0.000 2.462 31 S HA -0.299 4.152 4.470 -0.030 0.000 0.243 31 S C 1.066 175.666 174.600 -0.000 0.000 1.003 31 S CA 2.940 61.125 58.200 -0.025 0.000 0.970 31 S CB -0.192 62.994 63.200 -0.023 0.000 0.762 31 S HN 0.226 8.485 8.310 -0.071 0.008 0.510 32 T N 1.741 116.309 114.554 0.023 0.000 3.026 32 T HA 0.146 4.506 4.350 0.017 0.000 0.245 32 T C 0.785 175.525 174.700 0.066 0.000 1.004 32 T CA 1.674 63.796 62.100 0.037 0.000 1.069 32 T CB 0.897 69.789 68.868 0.040 0.000 1.005 32 T HN -0.105 7.971 8.240 0.026 0.180 0.472 33 F N 4.732 124.638 119.950 -0.075 0.000 2.063 33 F HA -0.464 4.036 4.527 -0.045 0.000 0.298 33 F C 0.803 176.561 175.800 -0.070 0.000 1.109 33 F CA 4.378 62.329 58.000 -0.082 0.000 1.212 33 F CB -0.149 38.757 39.000 -0.158 0.000 0.973 33 F HN -0.106 8.304 8.300 0.183 0.000 0.480 34 I N -2.575 117.979 120.570 -0.028 0.000 2.163 34 I HA -0.671 3.356 4.170 -0.238 0.000 0.243 34 I C 1.827 177.868 176.117 -0.127 0.000 1.085 34 I CA 4.635 65.864 61.300 -0.118 0.000 1.347 34 I CB -0.467 37.522 38.000 -0.019 0.000 1.044 34 I HN -0.254 8.043 8.210 0.146 0.000 0.408 35 E N -4.004 116.155 120.200 -0.068 0.000 2.268 35 E HA -0.305 4.014 4.350 -0.052 0.000 0.195 35 E C 0.678 177.248 176.600 -0.049 0.000 0.995 35 E CA 2.442 58.811 56.400 -0.050 0.000 0.836 35 E CB -0.744 28.941 29.700 -0.025 0.000 0.763 35 E HN 0.345 8.604 8.360 -0.037 0.078 0.491 36 D N -0.703 119.660 120.400 -0.061 0.000 2.146 36 D HA -0.013 4.670 4.640 0.071 0.000 0.209 36 D C 2.188 178.509 176.300 0.035 0.000 0.973 36 D CA 2.623 56.633 54.000 0.016 0.000 0.860 36 D CB 0.950 41.758 40.800 0.013 0.000 1.015 36 D HN -0.649 7.471 8.370 -0.110 0.184 0.465 37 L N -2.733 118.375 121.223 -0.192 0.000 2.043 37 L HA -0.350 3.934 4.340 -0.093 0.000 0.212 37 L C 1.871 178.694 176.870 -0.078 0.000 1.075 37 L CA 3.829 58.555 54.840 -0.191 0.000 0.752 37 L CB -1.214 40.582 42.059 -0.437 0.000 0.891 37 L HN 0.096 8.095 8.230 -0.386 0.000 0.432 38 K N -2.855 117.488 120.400 -0.095 0.000 2.283 38 K HA -0.303 3.976 4.320 -0.067 0.000 0.202 38 K C 2.362 178.929 176.600 -0.056 0.000 1.048 38 K CA 2.200 58.446 56.287 -0.068 0.000 0.948 38 K CB -0.898 31.561 32.500 -0.068 0.000 0.742 38 K HN -0.122 8.050 8.250 -0.131 0.000 0.458 39 K N -0.523 119.842 120.400 -0.059 0.000 2.062 39 K HA -0.220 4.028 4.320 -0.120 0.000 0.205 39 K C 1.846 178.334 176.600 -0.186 0.000 1.051 39 K CA 2.182 58.393 56.287 -0.127 0.000 0.941 39 K CB 0.124 32.526 32.500 -0.165 0.000 0.719 39 K HN -0.636 7.442 8.250 -0.038 0.150 0.440 40 Y N -2.779 117.477 120.300 -0.073 0.000 2.632 40 Y HA -0.191 4.335 4.550 -0.039 0.000 0.301 40 Y C 0.116 175.983 175.900 -0.055 0.000 1.172 40 Y CA 1.667 59.732 58.100 -0.058 0.000 1.328 40 Y CB 0.358 38.778 38.460 -0.066 0.000 1.016 40 Y HN -0.341 8.026 8.280 0.146 0.000 0.529 41 G N -3.050 105.771 108.800 0.035 0.000 2.143 41 G HA2 -0.512 3.436 3.960 -0.021 0.000 0.249 41 G HA3 -0.512 3.455 3.960 0.011 0.000 0.249 41 G C -0.493 174.398 174.900 -0.015 0.000 0.981 41 G CA -0.053 45.049 45.100 0.003 0.000 0.665 41 G HN -0.500 7.614 8.290 0.008 0.180 0.528 42 A N 1.598 124.401 122.820 -0.028 0.000 3.048 42 A HA 0.147 4.517 4.320 -0.114 -0.119 0.264 42 A C 0.282 177.795 177.584 -0.117 0.000 1.796 42 A CA -0.786 51.191 52.037 -0.101 0.000 1.445 42 A CB -1.113 17.803 19.000 -0.140 0.000 1.074 42 A HN -0.048 8.064 8.150 0.004 0.040 0.621 43 T N -1.136 113.363 114.554 -0.092 0.000 3.215 43 T HA -0.108 4.194 4.350 -0.079 0.000 0.254 43 T C -0.681 173.963 174.700 -0.092 0.000 1.149 43 T CA 0.698 62.749 62.100 -0.081 0.000 1.042 43 T CB 0.255 69.087 68.868 -0.060 0.000 0.966 43 T HN -0.155 7.984 8.240 -0.076 0.056 0.534 44 T N 4.580 119.057 114.554 -0.128 0.000 2.848 44 T HA 0.590 5.033 4.350 -0.119 -0.165 0.285 44 T C -2.173 172.418 174.700 -0.182 0.000 0.995 44 T CA -0.191 61.818 62.100 -0.151 0.000 0.970 44 T CB 2.857 71.620 68.868 -0.175 0.000 0.976 44 T HN -0.659 7.370 8.240 -0.145 0.124 0.441 45 V N 4.494 124.330 119.914 -0.131 0.000 2.540 45 V HA 1.046 5.325 4.120 -0.109 -0.224 0.302 45 V C -2.669 173.356 176.094 -0.116 0.000 1.035 45 V CA -2.999 59.256 62.300 -0.076 0.000 0.873 45 V CB 2.278 34.142 31.823 0.068 0.000 0.992 45 V HN 1.106 9.124 8.190 -0.109 0.107 0.428 46 V N 5.874 125.708 119.914 -0.134 0.000 2.525 46 V HA 0.423 4.483 4.120 -0.338 -0.143 0.299 46 V C -1.986 174.030 176.094 -0.131 0.000 1.034 46 V CA -1.181 60.967 62.300 -0.253 0.000 0.863 46 V CB 2.483 34.086 31.823 -0.368 0.000 0.999 46 V HN 0.855 8.990 8.190 -0.091 0.000 0.423 47 R N 6.690 127.100 120.500 -0.150 0.000 2.439 47 R HA 0.476 4.858 4.340 0.069 0.000 0.310 47 R C -1.921 174.424 176.300 0.075 0.000 0.955 47 R CA -0.995 55.113 56.100 0.014 0.000 0.853 47 R CB 3.272 33.621 30.300 0.082 0.000 1.171 47 R HN 0.917 9.024 8.270 -0.272 0.000 0.449 48 V N 5.531 125.551 119.914 0.177 0.000 3.572 48 V HA 0.134 4.564 4.120 0.517 0.000 0.260 48 V C -0.693 175.524 176.094 0.204 0.000 1.324 48 V CA 0.116 62.617 62.300 0.334 0.000 1.068 48 V CB 0.707 32.784 31.823 0.424 0.000 0.837 48 V HN 0.735 9.004 8.190 0.130 0.000 0.450 49 C N -0.185 119.184 119.300 0.115 0.000 2.739 49 C HA -0.151 4.343 4.460 0.057 0.000 0.285 49 C C -0.621 174.406 174.990 0.062 0.000 1.301 49 C CA 0.917 59.970 59.018 0.058 0.000 1.700 49 C CB 0.931 28.666 27.740 -0.008 0.000 2.147 49 C HN -0.113 8.175 8.230 0.097 0.000 0.510 50 E N -1.902 118.339 120.200 0.068 0.000 2.347 50 E HA 0.192 4.592 4.350 0.084 0.000 0.285 50 E C -1.613 175.052 176.600 0.108 0.000 0.925 50 E CA -0.885 55.562 56.400 0.078 0.000 0.779 50 E CB 3.086 32.816 29.700 0.050 0.000 1.233 50 E HN -0.560 7.840 8.360 0.066 0.000 0.414 51 V N 3.181 123.164 119.914 0.115 0.000 2.567 51 V HA 0.416 4.617 4.120 0.135 0.000 0.289 51 V C -0.644 175.507 176.094 0.095 0.000 1.049 51 V CA -1.123 61.242 62.300 0.108 0.000 0.969 51 V CB 0.957 32.824 31.823 0.072 0.000 0.995 51 V HN -0.168 8.091 8.190 0.116 0.000 0.471 52 T N 1.155 115.780 114.554 0.118 0.000 3.087 52 T HA 0.102 4.501 4.350 0.081 0.000 0.283 52 T C -0.625 174.168 174.700 0.155 0.000 0.956 52 T CA 0.215 62.382 62.100 0.112 0.000 0.894 52 T CB 0.345 69.272 68.868 0.097 0.000 1.160 52 T HN 0.200 8.544 8.240 0.174 0.000 0.532 53 Y N 0.050 120.337 120.300 -0.022 0.000 2.638 53 Y HA 0.355 4.893 4.550 -0.021 0.000 0.339 53 Y C -2.415 173.472 175.900 -0.021 0.000 1.084 53 Y CA -2.018 56.064 58.100 -0.030 0.000 1.068 53 Y CB 1.466 39.891 38.460 -0.059 0.000 1.294 53 Y HN -0.548 7.766 8.280 0.057 0.000 0.480 54 D N 2.308 122.581 120.400 -0.211 0.000 2.381 54 D HA 0.232 4.655 4.640 -0.362 0.000 0.235 54 D C -0.708 175.463 176.300 -0.215 0.000 1.068 54 D CA -0.546 53.301 54.000 -0.256 0.000 0.832 54 D CB 1.381 42.133 40.800 -0.080 0.000 1.101 54 D HN 0.044 8.488 8.370 0.123 0.000 0.515 55 K N 3.947 124.146 120.400 -0.334 0.000 2.294 55 K HA 0.046 4.405 4.320 0.065 0.000 0.288 55 K C -0.943 175.634 176.600 -0.038 0.000 1.072 55 K CA 0.286 56.495 56.287 -0.131 0.000 0.960 55 K CB -0.314 32.072 32.500 -0.191 0.000 1.043 55 K HN 0.419 8.416 8.250 -0.421 0.000 0.455 56 T N 4.030 118.605 114.554 0.034 0.000 3.464 56 T HA 0.413 4.761 4.350 -0.003 0.000 0.222 56 T C -1.431 173.287 174.700 0.031 0.000 0.982 56 T CA 0.331 62.441 62.100 0.018 0.000 1.132 56 T CB -0.537 68.336 68.868 0.008 0.000 1.226 56 T HN 0.048 8.350 8.240 0.104 0.000 0.346 57 P HA -0.058 4.372 4.420 0.018 0.000 0.215 57 P C 1.294 178.611 177.300 0.029 0.000 1.157 57 P CA 2.796 65.914 63.100 0.031 0.000 0.868 57 P CB -0.509 31.210 31.700 0.032 0.000 0.788 58 L N -4.665 116.589 121.223 0.052 0.000 2.141 58 L HA -0.120 4.232 4.340 0.020 0.000 0.209 58 L C 1.715 178.603 176.870 0.029 0.000 1.094 58 L CA 2.425 57.291 54.840 0.044 0.000 0.763 58 L CB -1.508 40.594 42.059 0.072 0.000 0.908 58 L HN -0.310 7.969 8.230 0.082 0.000 0.437 59 E N 1.542 121.760 120.200 0.030 0.000 2.047 59 E HA -0.258 4.314 4.350 -0.003 -0.224 0.191 59 E C 2.570 179.165 176.600 -0.008 0.000 0.987 59 E CA 2.922 59.324 56.400 0.003 0.000 0.799 59 E CB -0.159 29.535 29.700 -0.010 0.000 0.752 59 E HN -0.570 7.725 8.360 0.045 0.093 0.449 60 K N -1.168 119.230 120.400 -0.004 0.000 2.504 60 K HA -0.133 4.179 4.320 -0.013 0.000 0.195 60 K C 0.922 177.517 176.600 -0.010 0.000 1.036 60 K CA 1.640 57.922 56.287 -0.009 0.000 0.984 60 K CB -0.476 32.020 32.500 -0.006 0.000 0.788 60 K HN -0.218 8.033 8.250 0.003 0.000 0.488 61 D N -3.628 116.767 120.400 -0.008 0.000 2.347 61 D HA -0.026 4.606 4.640 -0.013 0.000 0.213 61 D C 0.423 176.711 176.300 -0.019 0.000 0.985 61 D CA -0.223 53.770 54.000 -0.013 0.000 0.879 61 D CB 0.291 41.084 40.800 -0.012 0.000 0.919 61 D HN -0.567 7.610 8.370 -0.004 0.191 0.526 62 G N -1.914 106.874 108.800 -0.020 0.000 2.173 62 G HA2 -0.294 3.651 3.960 -0.025 0.000 0.142 62 G HA3 -0.294 3.650 3.960 -0.027 0.000 0.142 62 G C -1.018 173.863 174.900 -0.032 0.000 1.019 62 G CA -0.411 44.674 45.100 -0.026 0.000 0.699 62 G HN -0.199 7.903 8.290 -0.017 0.177 0.495 63 I N 1.069 121.622 120.570 -0.029 0.000 2.359 63 I HA 0.188 4.549 4.170 -0.047 -0.220 0.294 63 I C -0.298 175.795 176.117 -0.040 0.000 0.987 63 I CA -1.212 60.066 61.300 -0.037 0.000 1.225 63 I CB 1.511 39.494 38.000 -0.028 0.000 1.366 63 I HN -0.705 7.492 8.210 -0.021 0.000 0.466 64 T N 10.538 125.057 114.554 -0.058 0.000 2.738 64 T HA 0.033 4.345 4.350 -0.064 0.000 0.294 64 T C -1.187 173.463 174.700 -0.084 0.000 0.914 64 T CA 0.527 62.584 62.100 -0.071 0.000 1.052 64 T CB -0.564 68.255 68.868 -0.080 0.000 0.897 64 T HN 0.257 8.458 8.240 -0.065 0.000 0.522 65 V N 8.453 128.321 119.914 -0.078 0.000 2.407 65 V HA 0.412 4.672 4.120 -0.070 -0.182 0.278 65 V C -0.286 175.714 176.094 -0.157 0.000 1.037 65 V CA -1.189 61.059 62.300 -0.087 0.000 0.900 65 V CB 0.539 32.330 31.823 -0.052 0.000 0.983 65 V HN 0.204 8.352 8.190 -0.071 0.000 0.459 66 V N 8.630 128.411 119.914 -0.221 0.000 2.349 66 V HA 0.188 4.131 4.120 -0.296 0.000 0.284 66 V C -1.721 174.156 176.094 -0.363 0.000 1.014 66 V CA -1.589 60.496 62.300 -0.358 0.000 0.826 66 V CB 0.654 32.143 31.823 -0.556 0.000 1.009 66 V HN 0.780 8.853 8.190 -0.194 0.000 0.431 67 D N 6.464 126.714 120.400 -0.249 0.000 2.514 67 D HA 0.206 4.800 4.640 -0.077 0.000 0.267 67 D C -0.760 175.604 176.300 0.107 0.000 1.165 67 D CA -1.556 52.380 54.000 -0.106 0.000 0.958 67 D CB -0.768 39.933 40.800 -0.165 0.000 0.992 67 D HN 0.306 8.539 8.370 -0.229 0.000 0.506 68 W N 2.014 123.363 121.300 0.081 0.000 2.418 68 W HA 0.034 4.785 4.660 0.150 0.000 0.319 68 W C -0.293 176.345 176.519 0.199 0.000 1.183 68 W CA 1.667 59.089 57.345 0.129 0.000 1.327 68 W CB -2.392 27.114 29.460 0.076 0.000 1.163 68 W HN 0.301 8.548 8.180 0.112 0.000 0.479 69 P HA 0.154 4.651 4.420 0.128 0.000 0.220 69 P C -1.356 176.045 177.300 0.168 0.000 1.806 69 P CA -0.426 62.790 63.100 0.194 0.000 0.976 69 P CB -2.343 29.445 31.700 0.146 0.000 1.952 70 F N -1.352 118.632 119.950 0.057 0.000 2.383 70 F HA 0.223 4.759 4.527 0.016 0.000 0.287 70 F C -0.610 175.199 175.800 0.016 0.000 1.069 70 F CA 0.161 58.176 58.000 0.024 0.000 1.402 70 F CB 0.906 39.913 39.000 0.011 0.000 1.116 70 F HN -0.210 8.243 8.300 0.363 0.065 0.549 71 D N -1.906 117.843 120.400 -1.086 0.000 2.779 71 D HA 0.019 4.414 4.640 -0.409 0.000 0.331 71 D C -0.797 175.137 176.300 -0.609 0.000 1.331 71 D CA -0.349 53.178 54.000 -0.788 0.000 0.866 71 D CB 1.330 41.630 40.800 -0.833 0.000 1.409 71 D HN -0.669 6.903 8.370 -1.329 0.000 0.486 72 D N -0.327 119.860 120.400 -0.355 0.000 2.384 72 D HA -0.134 4.395 4.640 -0.185 0.000 0.222 72 D C 0.782 176.964 176.300 -0.198 0.000 0.976 72 D CA 2.105 55.973 54.000 -0.220 0.000 0.915 72 D CB 0.156 40.875 40.800 -0.135 0.000 0.896 72 D HN 0.251 8.442 8.370 -0.298 0.000 0.523 73 G N -1.830 106.797 108.800 -0.287 0.000 2.509 73 G HA2 -0.160 3.795 3.960 -0.009 0.000 0.218 73 G HA3 -0.160 3.821 3.960 0.034 0.000 0.218 73 G C -1.272 173.651 174.900 0.039 0.000 1.124 73 G CA -0.289 44.765 45.100 -0.076 0.000 0.776 73 G HN -0.294 7.615 8.290 -0.509 0.076 0.547 74 A N 1.742 124.522 122.820 -0.067 0.000 2.293 74 A HA 0.421 4.840 4.320 0.165 0.000 0.302 74 A C -2.372 175.193 177.584 -0.032 0.000 1.119 74 A CA -2.547 49.528 52.037 0.063 0.000 0.823 74 A CB -0.087 18.993 19.000 0.134 0.000 1.097 74 A HN -0.498 7.304 8.150 -0.327 0.152 0.491 75 P HA 0.252 4.633 4.420 -0.064 0.000 0.274 75 P C -1.708 175.529 177.300 -0.105 0.000 1.256 75 P CA -1.451 61.601 63.100 -0.080 0.000 0.795 75 P CB -0.646 30.995 31.700 -0.100 0.000 1.038 76 P HA 0.190 4.556 4.420 -0.090 0.000 0.273 76 P C -0.862 176.352 177.300 -0.144 0.000 1.250 76 P CA -1.543 61.496 63.100 -0.102 0.000 0.793 76 P CB -0.957 30.695 31.700 -0.080 0.000 1.011 77 P HA -0.112 4.170 4.420 -0.230 0.000 0.236 77 P C 0.667 177.846 177.300 -0.201 0.000 1.172 77 P CA 1.093 64.086 63.100 -0.179 0.000 0.759 77 P CB 0.047 31.666 31.700 -0.135 0.000 0.843 78 G N -0.449 108.258 108.800 -0.155 0.000 2.404 78 G HA2 -0.185 3.708 3.960 -0.111 0.000 0.215 78 G HA3 -0.185 3.720 3.960 -0.092 0.000 0.215 78 G C 0.753 175.542 174.900 -0.184 0.000 1.174 78 G CA 1.185 46.205 45.100 -0.133 0.000 0.780 78 G HN 0.084 8.206 8.290 -0.130 0.090 0.537 79 K N 0.587 120.878 120.400 -0.182 0.000 2.314 79 K HA 0.025 4.240 4.320 -0.175 0.000 0.198 79 K C 2.100 178.542 176.600 -0.263 0.000 1.045 79 K CA 1.514 57.689 56.287 -0.187 0.000 0.988 79 K CB 0.004 32.433 32.500 -0.119 0.000 0.783 79 K HN -0.795 7.358 8.250 -0.162 0.000 0.484 80 V N 0.693 120.398 119.914 -0.348 0.000 2.828 80 V HA -0.381 3.408 4.120 -0.552 0.000 0.260 80 V C 1.059 176.919 176.094 -0.390 0.000 1.101 80 V CA 3.285 65.271 62.300 -0.523 0.000 1.123 80 V CB -1.072 30.305 31.823 -0.742 0.000 0.704 80 V HN -0.554 7.446 8.190 -0.317 0.000 0.493 81 V N -2.973 116.717 119.914 -0.373 0.000 2.250 81 V HA -0.521 3.433 4.120 -0.277 0.000 0.250 81 V C 1.334 177.336 176.094 -0.154 0.000 1.060 81 V CA 3.935 65.994 62.300 -0.402 0.000 1.030 81 V CB -1.058 30.179 31.823 -0.977 0.000 0.643 81 V HN -0.415 7.478 8.190 -0.416 0.047 0.445 82 E N -0.980 119.147 120.200 -0.122 0.000 2.106 82 E HA -0.319 4.150 4.350 0.199 0.000 0.192 82 E C 2.115 178.792 176.600 0.129 0.000 0.984 82 E CA 2.733 59.187 56.400 0.091 0.000 0.806 82 E CB -0.951 28.813 29.700 0.108 0.000 0.750 82 E HN -0.503 7.723 8.360 -0.224 0.000 0.458 83 D N 0.889 121.335 120.400 0.077 0.000 2.123 83 D HA -0.317 4.434 4.640 0.186 0.000 0.196 83 D C 1.805 178.310 176.300 0.343 0.000 0.992 83 D CA 3.504 57.604 54.000 0.167 0.000 0.833 83 D CB -0.125 40.695 40.800 0.033 0.000 0.954 83 D HN -0.669 7.684 8.370 -0.029 0.000 0.455 84 W N 1.097 122.474 121.300 0.128 0.000 2.329 84 W HA -0.432 4.519 4.660 0.484 0.000 0.324 84 W C 2.023 178.622 176.519 0.133 0.000 1.222 84 W CA 3.482 60.958 57.345 0.219 0.000 1.270 84 W CB 0.280 29.773 29.460 0.055 0.000 1.167 84 W HN 0.040 8.266 8.180 0.234 0.095 0.467 85 L N -3.709 117.863 121.223 0.582 0.000 2.017 85 L HA -0.504 4.206 4.340 0.617 0.000 0.208 85 L C 2.568 179.589 176.870 0.252 0.000 1.073 85 L CA 2.981 58.085 54.840 0.439 0.000 0.745 85 L CB -1.372 40.855 42.059 0.280 0.000 0.894 85 L HN -0.018 8.497 8.230 0.475 0.000 0.432 86 S N -0.849 114.975 115.700 0.207 0.000 2.383 86 S HA -0.362 4.187 4.470 0.131 0.000 0.229 86 S C 2.416 177.096 174.600 0.133 0.000 1.030 86 S CA 3.372 61.663 58.200 0.150 0.000 1.002 86 S CB -0.100 63.180 63.200 0.134 0.000 0.829 86 S HN -0.305 8.139 8.310 0.223 0.000 0.467 87 L N 2.065 123.370 121.223 0.137 0.000 1.948 87 L HA -0.270 4.112 4.340 0.070 0.000 0.212 87 L C 1.117 178.020 176.870 0.056 0.000 1.074 87 L CA 3.344 58.228 54.840 0.073 0.000 0.753 87 L CB -0.075 42.010 42.059 0.043 0.000 0.888 87 L HN -0.174 8.082 8.230 0.187 0.086 0.432 88 V N -2.030 117.869 119.914 -0.024 0.000 2.594 88 V HA -0.525 3.708 4.120 0.189 0.000 0.253 88 V C 2.357 178.535 176.094 0.141 0.000 1.069 88 V CA 3.746 66.048 62.300 0.002 0.000 1.082 88 V CB -0.990 30.563 31.823 -0.450 0.000 0.680 88 V HN 0.180 8.306 8.190 -0.106 0.000 0.469 89 K N 0.070 120.557 120.400 0.146 0.000 2.001 89 K HA -0.323 4.128 4.320 0.218 0.000 0.208 89 K C 1.848 178.580 176.600 0.220 0.000 1.048 89 K CA 2.414 58.815 56.287 0.190 0.000 0.932 89 K CB -0.379 32.210 32.500 0.148 0.000 0.715 89 K HN -0.064 8.241 8.250 0.128 0.021 0.437 90 A N -1.535 121.376 122.820 0.153 0.000 1.929 90 A HA -0.136 4.249 4.320 0.109 0.000 0.216 90 A C 2.331 179.982 177.584 0.112 0.000 1.176 90 A CA 2.918 55.024 52.037 0.114 0.000 0.628 90 A CB -0.449 18.596 19.000 0.076 0.000 0.816 90 A HN -0.168 7.990 8.150 0.130 0.070 0.444 91 K N -4.118 116.357 120.400 0.126 0.000 2.360 91 K HA -0.231 4.114 4.320 0.042 0.000 0.201 91 K C -0.145 176.561 176.600 0.178 0.000 1.046 91 K CA 1.647 57.996 56.287 0.102 0.000 0.945 91 K CB -0.623 31.914 32.500 0.062 0.000 0.750 91 K HN 0.282 8.609 8.250 0.129 0.000 0.464 92 F N -5.217 114.783 119.950 0.082 0.000 2.704 92 F HA 0.221 4.973 4.527 0.080 -0.177 0.304 92 F C -0.029 175.812 175.800 0.069 0.000 1.094 92 F CA 0.027 58.082 58.000 0.092 0.000 1.275 92 F CB 1.195 40.282 39.000 0.144 0.000 1.073 92 F HN -0.896 7.572 8.300 0.363 0.050 0.586 93 C N -0.136 119.200 119.300 0.060 0.000 2.519 93 C HA -0.130 4.279 4.460 -0.084 0.000 0.281 93 C C 1.353 176.305 174.990 -0.065 0.000 1.331 93 C CA 0.793 59.800 59.018 -0.018 0.000 1.725 93 C CB 1.158 28.940 27.740 0.069 0.000 2.079 93 C HN -0.326 7.845 8.230 0.156 0.152 0.496 94 E N 0.253 120.433 120.200 -0.033 0.000 2.267 94 E HA -0.231 4.101 4.350 -0.028 0.000 0.197 94 E C -0.591 175.972 176.600 -0.062 0.000 0.998 94 E CA 1.660 58.038 56.400 -0.036 0.000 0.830 94 E CB -0.085 29.604 29.700 -0.019 0.000 0.751 94 E HN -0.169 8.194 8.360 0.006 0.000 0.491 95 A N -1.666 121.094 122.820 -0.101 0.000 2.532 95 A HA 0.354 4.619 4.320 -0.092 0.000 0.290 95 A C -2.472 174.986 177.584 -0.210 0.000 1.143 95 A CA -2.409 49.557 52.037 -0.118 0.000 0.728 95 A CB 1.335 20.284 19.000 -0.085 0.000 1.317 95 A HN -0.705 7.319 8.150 -0.116 0.056 0.414 96 P HA -0.049 4.211 4.420 -0.266 0.000 0.252 96 P C -0.933 176.200 177.300 -0.278 0.000 1.265 96 P CA 0.547 63.518 63.100 -0.215 0.000 0.775 96 P CB 0.408 32.043 31.700 -0.109 0.000 1.128 97 G N -1.647 106.969 108.800 -0.307 0.000 4.399 97 G HA2 -0.184 3.538 3.960 -0.396 0.000 0.159 97 G HA3 -0.184 3.792 3.960 0.026 0.000 0.159 97 G C -1.401 173.525 174.900 0.044 0.000 1.458 97 G CA -0.062 44.948 45.100 -0.151 0.000 0.942 97 G HN -0.692 7.264 8.290 -0.295 0.156 0.306 98 S N 0.005 115.722 115.700 0.028 0.000 3.238 98 S HA -0.328 4.155 4.470 0.021 0.000 0.635 98 S C -1.360 173.297 174.600 0.096 0.000 2.771 98 S CA 1.579 59.804 58.200 0.042 0.000 2.973 98 S CB 0.261 63.464 63.200 0.006 0.000 0.332 98 S HN 0.063 8.373 8.310 -0.000 0.000 1.788 99 C N -1.119 118.202 119.300 0.035 0.000 3.090 99 C HA 0.640 5.339 4.460 0.065 -0.200 0.305 99 C C -0.996 173.889 174.990 -0.174 0.000 1.292 99 C CA -2.012 57.003 59.018 -0.005 0.000 1.482 99 C CB 3.915 31.664 27.740 0.014 0.000 1.897 99 C HN -0.041 8.187 8.230 -0.004 0.000 0.469 100 V N 3.116 122.775 119.914 -0.425 0.000 2.443 100 V HA 0.409 4.402 4.120 -0.490 -0.167 0.293 100 V C -1.521 174.184 176.094 -0.648 0.000 1.021 100 V CA -1.271 60.565 62.300 -0.772 0.000 0.848 100 V CB 2.171 33.010 31.823 -1.640 0.000 0.998 100 V HN 0.485 8.466 8.190 -0.350 0.000 0.424 101 A N 8.865 131.466 122.820 -0.365 0.000 2.331 101 A HA 0.542 4.952 4.320 -0.163 -0.187 0.283 101 A C -1.772 175.768 177.584 -0.073 0.000 1.142 101 A CA -1.323 50.595 52.037 -0.198 0.000 0.812 101 A CB 1.777 20.641 19.000 -0.227 0.000 1.074 101 A HN 1.055 9.012 8.150 -0.321 0.000 0.497 102 V N -2.489 117.467 119.914 0.070 0.000 2.789 102 V HA 0.969 5.346 4.120 0.140 -0.173 0.311 102 V C -1.763 174.476 176.094 0.241 0.000 1.073 102 V CA -2.659 59.732 62.300 0.152 0.000 0.921 102 V CB 3.152 35.072 31.823 0.162 0.000 1.009 102 V HN 0.675 8.909 8.190 0.073 0.000 0.426 103 H N 4.998 124.133 119.070 0.108 0.000 2.865 103 H HA 0.596 5.172 4.556 0.033 0.000 0.372 103 H C -1.566 173.757 175.328 -0.008 0.000 1.173 103 H CA -0.862 55.200 56.048 0.023 0.000 1.147 103 H CB 3.780 33.462 29.762 -0.132 0.000 1.805 103 H HN -0.574 7.835 8.280 0.216 0.000 0.553 104 C N -1.576 117.134 119.300 -0.983 0.000 3.241 104 C HA 0.271 4.509 4.460 -0.370 0.000 0.312 104 C C -1.903 172.668 174.990 -0.698 0.000 1.350 104 C CA -2.627 56.019 59.018 -0.621 0.000 1.415 104 C CB 3.172 30.747 27.740 -0.275 0.000 1.770 104 C HN 0.601 7.976 8.230 -1.425 0.000 0.466 105 V N 2.276 122.024 119.914 -0.277 0.000 2.409 105 V HA -0.192 3.882 4.120 -0.077 0.000 0.270 105 V C 0.143 176.160 176.094 -0.129 0.000 1.019 105 V CA 1.029 63.254 62.300 -0.125 0.000 1.066 105 V CB -1.358 30.445 31.823 -0.032 0.000 1.021 105 V HN 0.180 8.266 8.190 -0.173 0.000 0.476 106 A N 7.713 130.463 122.820 -0.116 0.000 2.546 106 A HA -0.205 4.026 4.320 -0.149 0.000 0.243 106 A C -0.178 177.392 177.584 -0.025 0.000 1.063 106 A CA 0.979 52.966 52.037 -0.083 0.000 0.757 106 A CB 0.173 19.161 19.000 -0.020 0.000 0.991 106 A HN 0.319 8.412 8.150 -0.095 0.000 0.503 107 G N 3.508 112.301 108.800 -0.012 0.000 4.339 107 G HA2 -0.006 3.966 3.960 0.019 0.000 0.163 107 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.163 107 G C -1.211 173.701 174.900 0.020 0.000 1.118 107 G CA 0.852 45.957 45.100 0.008 0.000 1.022 107 G HN 0.659 8.934 8.290 -0.025 0.000 0.337 108 L N 2.815 124.044 121.223 0.010 0.000 2.529 108 L HA 0.333 4.693 4.340 0.034 0.000 0.260 108 L C -0.516 176.364 176.870 0.016 0.000 0.997 108 L CA 0.024 54.876 54.840 0.020 0.000 0.885 108 L CB 0.271 42.340 42.059 0.017 0.000 1.185 108 L HN 0.163 8.389 8.230 -0.007 0.000 0.442 109 G N 2.586 111.405 108.800 0.032 0.000 2.710 109 G HA2 -0.199 3.796 3.960 0.059 0.000 0.668 109 G HA3 -0.199 3.774 3.960 0.022 0.000 0.668 109 G C -1.690 173.195 174.900 -0.026 0.000 1.320 109 G CA -0.479 44.638 45.100 0.028 0.000 0.860 109 G HN -0.009 8.314 8.290 0.055 0.000 0.538 110 R N 1.724 122.209 120.500 -0.025 0.000 2.881 110 R HA 0.214 4.426 4.340 -0.214 0.000 0.331 110 R C -0.297 175.981 176.300 -0.037 0.000 1.207 110 R CA -0.901 55.139 56.100 -0.101 0.000 1.265 110 R CB 0.163 30.415 30.300 -0.079 0.000 1.351 110 R HN 0.312 8.596 8.270 0.023 0.000 0.613 111 A N 0.340 123.143 122.820 -0.028 0.000 2.364 111 A HA -0.242 4.086 4.320 0.014 0.000 0.288 111 A C -1.026 176.597 177.584 0.065 0.000 1.433 111 A CA 0.539 52.586 52.037 0.018 0.000 0.757 111 A CB -1.343 17.667 19.000 0.017 0.000 1.098 111 A HN 0.508 8.630 8.150 -0.047 0.000 0.380 112 P HA -0.180 4.309 4.420 0.115 0.000 0.230 112 P C 0.462 177.799 177.300 0.062 0.000 1.158 112 P CA 1.173 64.325 63.100 0.085 0.000 0.769 112 P CB 0.167 31.918 31.700 0.085 0.000 0.807 113 V N -1.268 118.662 119.914 0.027 0.000 2.453 113 V HA -0.342 3.715 4.120 -0.106 0.000 0.252 113 V C 1.019 177.106 176.094 -0.011 0.000 1.068 113 V CA 2.520 64.793 62.300 -0.045 0.000 1.070 113 V CB -0.354 31.434 31.823 -0.059 0.000 0.664 113 V HN -0.215 7.946 8.190 0.031 0.048 0.461 114 L N -0.969 120.362 121.223 0.180 0.000 1.925 114 L HA -0.289 4.522 4.340 0.785 0.000 0.215 114 L C 1.911 179.019 176.870 0.396 0.000 1.082 114 L CA 3.255 58.402 54.840 0.512 0.000 0.764 114 L CB -0.030 42.312 42.059 0.472 0.000 0.887 114 L HN -0.520 7.773 8.230 0.159 0.033 0.432 115 V N -0.782 119.308 119.914 0.294 0.000 2.282 115 V HA -0.592 3.736 4.120 0.347 0.000 0.249 115 V C 2.075 178.143 176.094 -0.043 0.000 1.057 115 V CA 3.663 66.090 62.300 0.211 0.000 1.032 115 V CB -1.169 30.789 31.823 0.225 0.000 0.645 115 V HN -0.123 8.230 8.190 0.272 0.000 0.447 116 A N -0.700 122.087 122.820 -0.054 0.000 1.958 116 A HA -0.411 3.866 4.320 -0.071 0.000 0.221 116 A C 1.716 179.110 177.584 -0.318 0.000 1.178 116 A CA 3.198 55.159 52.037 -0.126 0.000 0.642 116 A CB -0.820 18.145 19.000 -0.059 0.000 0.816 116 A HN -0.043 8.120 8.150 0.023 0.000 0.453 117 L N -1.290 119.580 121.223 -0.588 0.000 1.989 117 L HA -0.260 3.737 4.340 -0.572 0.000 0.211 117 L C 2.022 178.351 176.870 -0.902 0.000 1.071 117 L CA 2.899 57.199 54.840 -0.901 0.000 0.749 117 L CB -1.335 39.758 42.059 -1.611 0.000 0.890 117 L HN -0.157 7.610 8.230 -0.537 0.141 0.431 118 A N -1.231 120.888 122.820 -1.169 0.000 1.933 118 A HA -0.305 3.579 4.320 -0.725 0.000 0.218 118 A C 2.162 179.395 177.584 -0.585 0.000 1.175 118 A CA 3.013 54.575 52.037 -0.793 0.000 0.628 118 A CB -0.961 17.701 19.000 -0.564 0.000 0.814 118 A HN -0.332 7.071 8.150 -1.245 0.000 0.444 119 L N -0.938 119.996 121.223 -0.482 0.000 2.043 119 L HA -0.312 3.754 4.340 -0.456 0.000 0.212 119 L C 1.911 178.626 176.870 -0.259 0.000 1.075 119 L CA 2.910 57.525 54.840 -0.375 0.000 0.752 119 L CB -0.273 41.616 42.059 -0.284 0.000 0.891 119 L HN -0.714 7.166 8.230 -0.451 0.079 0.432 120 I N -1.450 119.009 120.570 -0.186 0.000 2.233 120 I HA -0.459 3.797 4.170 -0.073 -0.129 0.243 120 I C 2.483 178.535 176.117 -0.108 0.000 1.093 120 I CA 3.765 65.016 61.300 -0.082 0.000 1.380 120 I CB -0.288 37.750 38.000 0.063 0.000 1.067 120 I HN -0.206 7.875 8.210 -0.214 0.000 0.413 121 E N -0.394 119.712 120.200 -0.156 0.000 2.265 121 E HA -0.242 4.057 4.350 -0.085 0.000 0.196 121 E C 2.209 178.726 176.600 -0.139 0.000 0.996 121 E CA 1.861 58.180 56.400 -0.136 0.000 0.832 121 E CB -0.845 28.765 29.700 -0.149 0.000 0.756 121 E HN -0.150 8.083 8.360 -0.213 0.000 0.491 122 S N -3.918 111.676 115.700 -0.177 0.000 2.481 122 S HA -0.226 4.255 4.470 0.018 0.000 0.231 122 S C 0.846 175.429 174.600 -0.030 0.000 0.996 122 S CA 1.955 60.121 58.200 -0.055 0.000 0.942 122 S CB 0.642 63.845 63.200 0.006 0.000 0.768 122 S HN -0.110 8.024 8.310 -0.255 0.024 0.520 123 G N 0.292 109.055 108.800 -0.061 0.000 2.613 123 G HA2 -0.177 3.756 3.960 -0.046 0.000 0.199 123 G HA3 -0.177 3.764 3.960 -0.032 0.000 0.199 123 G C -0.422 174.444 174.900 -0.058 0.000 0.991 123 G CA -0.450 44.621 45.100 -0.048 0.000 0.756 123 G HN -0.148 7.905 8.290 -0.089 0.184 0.515 124 M N 0.747 120.300 119.600 -0.078 0.000 2.157 124 M HA 0.072 4.511 4.480 -0.068 0.000 0.304 124 M C -1.094 175.172 176.300 -0.056 0.000 1.171 124 M CA 0.077 55.331 55.300 -0.078 0.000 1.157 124 M CB 1.164 33.692 32.600 -0.121 0.000 1.403 124 M HN -0.703 7.527 8.290 -0.099 0.000 0.473 125 K N 0.670 121.033 120.400 -0.061 0.000 2.159 125 K HA 0.293 4.586 4.320 -0.044 0.000 0.266 125 K C 0.425 176.979 176.600 -0.077 0.000 0.975 125 K CA -1.452 54.788 56.287 -0.078 0.000 0.865 125 K CB 0.728 33.151 32.500 -0.130 0.000 1.087 125 K HN 0.087 8.297 8.250 -0.067 0.000 0.446 126 Y N 5.938 126.224 120.300 -0.024 0.000 2.256 126 Y HA -0.465 4.105 4.550 0.034 0.000 0.288 126 Y C 0.993 176.912 175.900 0.031 0.000 1.155 126 Y CA 3.418 61.534 58.100 0.028 0.000 1.203 126 Y CB -1.056 37.458 38.460 0.090 0.000 0.980 126 Y HN 0.755 9.115 8.280 0.134 0.000 0.530 127 E N -1.422 118.322 120.200 -0.760 0.000 2.118 127 E HA -0.429 3.712 4.350 -0.349 0.000 0.195 127 E C 2.524 179.036 176.600 -0.147 0.000 0.992 127 E CA 3.517 59.644 56.400 -0.454 0.000 0.804 127 E CB -1.053 28.350 29.700 -0.496 0.000 0.741 127 E HN 0.367 8.008 8.360 -1.181 0.011 0.458 128 D N -0.690 119.646 120.400 -0.108 0.000 2.103 128 D HA -0.140 4.504 4.640 0.006 0.000 0.199 128 D C 1.819 178.158 176.300 0.064 0.000 0.978 128 D CA 2.509 56.503 54.000 -0.010 0.000 0.829 128 D CB 0.506 41.296 40.800 -0.016 0.000 0.981 128 D HN -0.591 7.557 8.370 -0.161 0.126 0.464 129 A N -0.043 122.806 122.820 0.047 0.000 1.986 129 A HA -0.402 3.957 4.320 0.065 0.000 0.220 129 A C 1.703 179.387 177.584 0.167 0.000 1.171 129 A CA 3.113 55.203 52.037 0.088 0.000 0.640 129 A CB -0.558 18.478 19.000 0.059 0.000 0.811 129 A HN -0.158 7.936 8.150 0.002 0.058 0.451 130 I N -2.158 118.500 120.570 0.148 0.000 2.091 130 I HA -0.566 3.693 4.170 0.149 0.000 0.239 130 I C 2.111 178.311 176.117 0.139 0.000 1.061 130 I CA 2.532 63.917 61.300 0.143 0.000 1.317 130 I CB -1.559 36.515 38.000 0.124 0.000 1.031 130 I HN 0.184 8.458 8.210 0.126 0.011 0.401 131 Q N -2.995 116.881 119.800 0.127 0.000 2.364 131 Q HA -0.304 4.082 4.340 0.077 0.000 0.209 131 Q C 1.483 177.568 176.000 0.142 0.000 0.977 131 Q CA 2.274 58.142 55.803 0.109 0.000 0.885 131 Q CB -0.278 28.511 28.738 0.084 0.000 0.941 131 Q HN -0.399 7.938 8.270 0.111 0.000 0.464 132 F N -1.971 118.005 119.950 0.043 0.000 2.188 132 F HA -0.150 4.405 4.527 0.046 0.000 0.289 132 F C 0.916 176.752 175.800 0.060 0.000 1.082 132 F CA 2.366 60.398 58.000 0.053 0.000 1.282 132 F CB 1.728 40.769 39.000 0.067 0.000 1.060 132 F HN -0.639 7.674 8.300 0.330 0.184 0.493 133 I N -4.506 116.255 120.570 0.319 0.000 2.400 133 I HA -0.053 4.254 4.170 0.228 0.000 0.248 133 I C 1.691 177.886 176.117 0.129 0.000 1.109 133 I CA 2.788 64.217 61.300 0.216 0.000 1.425 133 I CB -0.033 38.083 38.000 0.192 0.000 1.094 133 I HN 0.090 8.494 8.210 0.324 0.000 0.425 134 R N 1.082 121.650 120.500 0.113 0.000 2.303 134 R HA -0.322 4.064 4.340 0.075 0.000 0.225 134 R C 2.202 178.536 176.300 0.057 0.000 1.114 134 R CA 2.702 58.849 56.100 0.080 0.000 1.007 134 R CB -0.347 29.999 30.300 0.077 0.000 0.861 134 R HN 0.137 8.488 8.270 0.135 0.000 0.471 135 Q N -0.810 119.017 119.800 0.045 0.000 2.376 135 Q HA -0.228 4.118 4.340 0.009 0.000 0.211 135 Q C 1.267 177.275 176.000 0.014 0.000 0.986 135 Q CA 2.490 58.300 55.803 0.010 0.000 0.886 135 Q CB -1.255 27.462 28.738 -0.035 0.000 0.927 135 Q HN 0.124 8.361 8.270 0.060 0.070 0.457 136 K N -0.148 120.273 120.400 0.035 0.000 2.362 136 K HA -0.178 4.160 4.320 0.029 0.000 0.200 136 K C -0.424 176.200 176.600 0.040 0.000 1.046 136 K CA 0.073 56.386 56.287 0.042 0.000 0.952 136 K CB 0.915 33.458 32.500 0.072 0.000 0.753 136 K HN -0.798 7.435 8.250 0.049 0.046 0.466 137 R N -1.061 119.462 120.500 0.038 0.000 1.276 137 R HA -0.337 4.020 4.340 0.029 0.000 0.419 137 R C -1.713 174.611 176.300 0.039 0.000 1.212 137 R CA 0.377 56.497 56.100 0.033 0.000 0.628 137 R CB -1.504 28.811 30.300 0.024 0.000 2.462 137 R HN -0.073 8.042 8.270 0.040 0.179 0.508 138 R N 1.791 122.314 120.500 0.038 0.000 3.749 138 R HA -0.350 4.014 4.340 0.039 0.000 0.527 138 R C -0.408 175.918 176.300 0.044 0.000 0.241 138 R CA 0.944 57.067 56.100 0.039 0.000 1.639 138 R CB -0.552 29.767 30.300 0.033 0.000 1.007 138 R HN 0.402 8.695 8.270 0.037 0.000 0.563 139 G N -5.749 103.074 108.800 0.038 0.000 2.175 139 G HA2 -0.326 3.755 3.960 0.026 0.000 0.244 139 G HA3 -0.326 3.657 3.960 0.039 0.000 0.244 139 G C -1.945 172.977 174.900 0.036 0.000 0.982 139 G CA 0.392 45.513 45.100 0.035 0.000 0.641 139 G HN 0.372 8.682 8.290 0.034 0.000 0.527 140 A N -2.364 120.482 122.820 0.044 0.000 3.292 140 A HA 0.364 4.705 4.320 0.036 0.000 0.231 140 A C -1.791 175.828 177.584 0.059 0.000 0.952 140 A CA -0.666 51.401 52.037 0.050 0.000 1.044 140 A CB 0.554 19.595 19.000 0.067 0.000 1.236 140 A HN -0.197 7.922 8.150 0.046 0.059 0.525 141 I N -1.791 118.806 120.570 0.045 0.000 4.050 141 I HA 0.080 4.291 4.170 0.069 0.000 0.328 141 I C -1.568 174.571 176.117 0.036 0.000 1.439 141 I CA -0.734 60.596 61.300 0.050 0.000 1.099 141 I CB 1.051 39.080 38.000 0.047 0.000 1.469 141 I HN 0.106 8.336 8.210 0.034 0.000 0.572 142 N N 0.207 118.920 118.700 0.022 0.000 2.288 142 N HA -0.005 4.742 4.740 0.011 0.000 0.237 142 N C 0.437 175.951 175.510 0.008 0.000 1.311 142 N CA 0.660 53.715 53.050 0.009 0.000 0.909 142 N CB 0.535 39.019 38.487 -0.004 0.000 1.167 142 N HN -0.446 7.946 8.380 0.020 0.000 0.476 143 S N 0.672 116.371 115.700 -0.001 0.000 2.354 143 S HA -0.177 4.296 4.470 0.006 0.000 0.200 143 S C 1.352 175.939 174.600 -0.022 0.000 1.055 143 S CA 2.927 61.125 58.200 -0.005 0.000 1.077 143 S CB 0.100 63.297 63.200 -0.004 0.000 0.992 143 S HN 0.191 8.499 8.310 -0.003 0.000 0.423 144 K N 0.512 120.896 120.400 -0.027 0.000 2.281 144 K HA -0.136 4.165 4.320 -0.031 0.000 0.203 144 K C 2.514 179.089 176.600 -0.043 0.000 1.046 144 K CA 2.464 58.731 56.287 -0.034 0.000 0.938 144 K CB -0.710 31.769 32.500 -0.035 0.000 0.737 144 K HN 0.312 8.549 8.250 -0.023 0.000 0.458 145 Q N -2.302 117.464 119.800 -0.057 0.000 2.077 145 Q HA -0.254 4.000 4.340 -0.143 0.000 0.206 145 Q C 0.909 176.857 176.000 -0.088 0.000 0.989 145 Q CA 2.776 58.523 55.803 -0.092 0.000 0.853 145 Q CB -0.224 28.477 28.738 -0.063 0.000 0.907 145 Q HN -0.111 8.089 8.270 -0.044 0.044 0.418 146 L N -5.982 115.198 121.223 -0.070 0.000 2.500 146 L HA 0.295 4.577 4.340 -0.096 0.000 0.219 146 L C 2.086 178.595 176.870 -0.603 0.000 1.057 146 L CA 0.490 55.218 54.840 -0.187 0.000 0.854 146 L CB 0.915 42.960 42.059 -0.022 0.000 1.078 146 L HN -0.255 7.941 8.230 -0.055 0.000 0.480 147 T N -0.946 113.425 114.554 -0.306 0.000 3.155 147 T HA -0.254 3.874 4.350 -0.370 0.000 0.264 147 T C 1.890 176.434 174.700 -0.261 0.000 1.160 147 T CA 2.654 64.586 62.100 -0.279 0.000 1.075 147 T CB -0.406 68.409 68.868 -0.088 0.000 0.921 147 T HN -0.046 8.110 8.240 -0.141 0.000 0.533 148 Y N 2.499 122.601 120.300 -0.331 0.000 2.151 148 Y HA -0.356 4.103 4.550 -0.152 0.000 0.284 148 Y C 0.731 176.557 175.900 -0.123 0.000 1.166 148 Y CA 1.846 59.821 58.100 -0.209 0.000 1.163 148 Y CB -1.826 36.499 38.460 -0.224 0.000 0.974 148 Y HN -0.651 7.561 8.280 0.032 0.088 0.511 149 L N -0.225 120.224 121.223 -1.290 0.000 2.127 149 L HA -0.236 3.772 4.340 -0.838 -0.171 0.211 149 L C 1.388 178.081 176.870 -0.294 0.000 1.089 149 L CA 2.577 56.928 54.840 -0.815 0.000 0.757 149 L CB -0.077 41.683 42.059 -0.497 0.000 0.899 149 L HN -0.554 6.670 8.230 -1.677 0.000 0.434 150 E N -2.958 117.121 120.200 -0.202 0.000 2.401 150 E HA -0.240 4.084 4.350 -0.043 0.000 0.199 150 E C 0.897 177.458 176.600 -0.065 0.000 1.023 150 E CA 1.954 58.307 56.400 -0.078 0.000 0.859 150 E CB -0.019 29.656 29.700 -0.041 0.000 0.780 150 E HN -0.551 7.501 8.360 -0.291 0.134 0.523 151 K N -3.418 116.939 120.400 -0.071 0.000 2.462 151 K HA 0.063 4.373 4.320 -0.017 0.000 0.201 151 K C -0.440 176.180 176.600 0.034 0.000 1.268 151 K CA 0.095 56.373 56.287 -0.014 0.000 0.933 151 K CB 2.096 34.601 32.500 0.008 0.000 1.162 151 K HN -0.482 7.505 8.250 -0.125 0.187 0.527 152 Y N 1.901 122.108 120.300 -0.155 0.000 2.367 152 Y HA 0.009 4.521 4.550 -0.064 0.000 0.342 152 Y C -1.421 174.390 175.900 -0.149 0.000 0.979 152 Y CA -1.366 56.661 58.100 -0.120 0.000 1.161 152 Y CB 1.560 39.990 38.460 -0.049 0.000 1.155 152 Y HN -0.046 8.057 8.280 -0.014 0.168 0.503 153 R N 8.568 128.761 120.500 -0.512 0.000 2.449 153 R HA 0.154 4.339 4.340 -0.259 0.000 0.296 153 R C -1.046 174.973 176.300 -0.469 0.000 1.047 153 R CA -1.838 54.020 56.100 -0.403 0.000 1.018 153 R CB 0.766 30.887 30.300 -0.297 0.000 0.962 153 R HN 0.540 8.493 8.270 -0.528 0.000 0.428 154 P HA -0.040 4.675 4.420 -0.157 -0.389 0.242 154 P C -0.772 176.441 177.300 -0.144 0.000 1.197 154 P CA 0.742 63.741 63.100 -0.169 0.000 0.765 154 P CB 0.363 32.003 31.700 -0.100 0.000 0.936 155 K N -0.469 119.833 120.400 -0.163 0.000 2.185 155 K HA 0.090 4.367 4.320 -0.070 0.000 0.240 155 K C -0.716 175.814 176.600 -0.116 0.000 0.983 155 K CA -0.817 55.407 56.287 -0.105 0.000 0.873 155 K CB 1.692 34.146 32.500 -0.076 0.000 1.118 155 K HN -0.519 7.486 8.250 -0.215 0.115 0.441 156 Q N -2.960 116.811 119.800 -0.049 0.000 2.430 156 Q HA -0.355 3.994 4.340 0.016 0.000 0.226 156 Q C -1.670 174.325 176.000 -0.008 0.000 0.681 156 Q CA 1.513 57.303 55.803 -0.022 0.000 1.295 156 Q CB -0.408 28.303 28.738 -0.044 0.000 1.294 156 Q HN 0.615 8.874 8.270 -0.019 0.000 0.805 157 R N -2.813 117.683 120.500 -0.005 0.000 2.096 157 R HA 0.162 4.525 4.340 0.038 0.000 0.130 157 R C 1.224 177.542 176.300 0.031 0.000 1.990 157 R CA 0.009 56.123 56.100 0.022 0.000 1.660 157 R CB 0.676 30.997 30.300 0.035 0.000 1.387 157 R HN 0.023 8.228 8.270 -0.020 0.053 0.482 158 L N 0.298 121.530 121.223 0.015 0.000 2.955 158 L HA 0.132 4.509 4.340 0.062 0.000 0.238 158 L C -0.597 176.318 176.870 0.076 0.000 1.359 158 L CA -0.246 54.617 54.840 0.038 0.000 1.214 158 L CB -2.029 40.009 42.059 -0.036 0.000 1.600 158 L HN 0.251 8.474 8.230 -0.011 0.000 0.442 159 R N 0.815 121.367 120.500 0.087 0.000 4.019 159 R HA 0.026 4.435 4.340 0.115 0.000 0.140 159 R C -0.400 176.030 176.300 0.217 0.000 1.486 159 R CA 0.424 56.599 56.100 0.124 0.000 1.119 159 R CB 2.596 32.953 30.300 0.096 0.000 1.357 159 R HN -0.522 7.690 8.270 0.075 0.103 0.449 160 F N 1.099 121.062 119.950 0.022 0.000 3.034 160 F HA 0.338 4.885 4.527 0.033 0.000 0.371 160 F C -1.852 173.963 175.800 0.024 0.000 1.233 160 F CA 0.169 58.184 58.000 0.024 0.000 1.134 160 F CB 0.993 40.003 39.000 0.016 0.000 1.495 160 F HN -0.083 8.338 8.300 0.203 0.000 0.563 161 K N 4.180 124.367 120.400 -0.355 0.000 2.864 161 K HA 0.107 4.214 4.320 -0.355 0.000 0.192 161 K C -1.520 174.896 176.600 -0.306 0.000 1.576 161 K CA 0.143 56.248 56.287 -0.303 0.000 1.283 161 K CB 1.212 33.653 32.500 -0.098 0.000 1.778 161 K HN 0.140 8.211 8.250 -0.298 0.000 0.611 162 D N 0.000 120.272 120.400 -0.214 0.000 6.856 162 D HA 0.000 4.566 4.640 -0.124 0.000 0.175 162 D CA 0.000 53.930 54.000 -0.117 0.000 0.868 162 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 162 D HN 0.000 8.270 8.370 -0.167 0.000 0.683