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 2kew_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQNNENALP DITKSITLEA PIQKVWETVS TSEGIAKWFM PNDFQLKEGQ DATA SEQUENCE EFHLQSPFGP SPCKVLAVQA PTELSFEWDT EGWVVTFQLE DLGEKTGFTL DATA SEQUENCE IHSGWKEPNQ VIGKANEKSS VVRGKMDGGW TGIVNERLRK AVEELEHHHH DATA SEQUENCE HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.464 4.480 -0.027 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 A N 2.908 125.714 122.820 -0.023 0.000 2.684 2 A HA 0.248 4.558 4.320 -0.017 0.000 0.289 2 A C -0.825 176.753 177.584 -0.011 0.000 1.139 2 A CA 0.238 52.263 52.037 -0.019 0.000 0.793 2 A CB 0.943 19.928 19.000 -0.025 0.000 1.334 2 A HN -0.003 8.134 8.150 -0.023 0.000 0.408 3 Q N 1.635 121.430 119.800 -0.009 0.000 2.259 3 Q HA -0.010 4.326 4.340 -0.007 0.000 0.201 3 Q C -0.355 175.645 176.000 -0.001 0.000 0.938 3 Q CA 0.944 56.743 55.803 -0.006 0.000 0.872 3 Q CB 0.436 29.169 28.738 -0.008 0.000 0.971 3 Q HN 0.755 9.019 8.270 -0.010 0.000 0.494 4 N N -0.674 118.026 118.700 0.001 0.000 2.432 4 N HA 0.144 4.888 4.740 0.007 0.000 0.292 4 N C -1.987 173.533 175.510 0.017 0.000 1.193 4 N CA -0.867 52.187 53.050 0.007 0.000 0.878 4 N CB 1.411 39.900 38.487 0.003 0.000 1.252 4 N HN -0.333 8.046 8.380 -0.002 0.000 0.520 5 N N -0.135 118.584 118.700 0.032 0.000 2.419 5 N HA 0.003 4.771 4.740 0.046 0.000 0.264 5 N C -1.063 174.471 175.510 0.040 0.000 1.031 5 N CA 0.002 53.084 53.050 0.053 0.000 0.951 5 N CB 0.621 39.173 38.487 0.108 0.000 1.101 5 N HN 0.077 8.474 8.380 0.027 0.000 0.488 6 E N 5.608 125.823 120.200 0.026 0.000 2.175 6 E HA 0.010 4.371 4.350 0.019 0.000 0.195 6 E C -0.456 176.156 176.600 0.019 0.000 0.934 6 E CA 0.887 57.297 56.400 0.016 0.000 0.870 6 E CB 1.968 31.669 29.700 0.002 0.000 0.838 6 E HN 0.365 8.623 8.360 0.020 0.114 0.474 7 N N -3.128 115.579 118.700 0.011 0.000 2.836 7 N HA 0.038 4.789 4.740 0.018 0.000 0.311 7 N C -1.438 174.064 175.510 -0.014 0.000 0.752 7 N CA 0.419 53.471 53.050 0.003 0.000 1.351 7 N CB 2.521 41.002 38.487 -0.010 0.000 1.334 7 N HN -0.059 8.205 8.380 0.005 0.120 1.396 8 A N -1.472 121.322 122.820 -0.044 0.000 6.366 8 A HA -0.343 3.910 4.320 -0.112 0.000 0.248 8 A C -1.770 175.765 177.584 -0.083 0.000 2.181 8 A CA 1.193 53.177 52.037 -0.087 0.000 0.702 8 A CB -0.545 18.394 19.000 -0.102 0.000 1.003 8 A HN 0.245 8.245 8.150 -0.043 0.124 0.367 9 L N -3.865 117.297 121.223 -0.102 0.000 2.418 9 L HA 0.413 4.843 4.340 -0.050 -0.119 0.274 9 L C -1.344 175.496 176.870 -0.049 0.000 1.135 9 L CA -1.465 53.339 54.840 -0.060 0.000 0.870 9 L CB -0.926 41.114 42.059 -0.031 0.000 1.154 9 L HN 0.101 8.248 8.230 -0.138 0.000 0.462 10 P HA -0.154 4.262 4.420 -0.007 0.000 0.267 10 P C -0.614 176.682 177.300 -0.007 0.000 1.201 10 P CA -0.260 62.835 63.100 -0.008 0.000 0.775 10 P CB 0.584 32.290 31.700 0.010 0.000 0.854 11 D N 0.466 120.864 120.400 -0.002 0.000 2.479 11 D HA -0.285 4.330 4.640 -0.042 0.000 0.257 11 D C -0.166 176.157 176.300 0.037 0.000 1.230 11 D CA 1.472 55.472 54.000 0.001 0.000 0.912 11 D CB -0.517 40.301 40.800 0.030 0.000 1.130 11 D HN 0.079 8.456 8.370 0.012 0.000 0.515 12 I N 6.506 127.110 120.570 0.056 0.000 2.321 12 I HA 0.286 4.500 4.170 0.073 0.000 0.291 12 I C -1.203 174.991 176.117 0.129 0.000 0.998 12 I CA -1.870 59.481 61.300 0.086 0.000 1.227 12 I CB 1.161 39.209 38.000 0.080 0.000 1.368 12 I HN 0.635 8.771 8.210 0.048 0.102 0.466 13 T N 7.914 122.543 114.554 0.125 0.000 2.807 13 T HA 0.931 5.683 4.350 0.181 -0.294 0.279 13 T C -0.612 174.189 174.700 0.168 0.000 0.993 13 T CA -2.026 60.161 62.100 0.145 0.000 0.970 13 T CB 2.133 71.058 68.868 0.096 0.000 0.950 13 T HN 0.251 8.552 8.240 0.102 0.000 0.441 14 K N 5.547 126.081 120.400 0.222 0.000 2.426 14 K HA 0.421 4.834 4.320 0.155 0.000 0.254 14 K C -1.672 175.015 176.600 0.144 0.000 0.936 14 K CA -1.639 54.770 56.287 0.203 0.000 0.801 14 K CB 3.513 36.205 32.500 0.319 0.000 1.139 14 K HN 0.853 9.134 8.250 0.256 0.123 0.424 15 S N 4.266 120.020 115.700 0.090 0.000 2.500 15 S HA 0.776 5.448 4.470 0.087 -0.151 0.301 15 S C -1.336 173.292 174.600 0.047 0.000 1.092 15 S CA -0.847 57.394 58.200 0.069 0.000 1.030 15 S CB 2.182 65.407 63.200 0.041 0.000 1.031 15 S HN 0.304 8.661 8.310 0.078 0.000 0.483 16 I N 3.397 124.004 120.570 0.062 0.000 2.841 16 I HA 0.379 4.544 4.170 -0.008 0.000 0.298 16 I C -2.804 173.329 176.117 0.027 0.000 1.304 16 I CA -1.368 59.938 61.300 0.009 0.000 1.019 16 I CB 4.047 42.006 38.000 -0.068 0.000 1.282 16 I HN 0.590 8.869 8.210 0.114 0.000 0.432 17 T N 7.882 122.431 114.554 -0.009 0.000 2.728 17 T HA 0.154 4.518 4.350 0.024 0.000 0.296 17 T C -0.372 174.301 174.700 -0.045 0.000 0.940 17 T CA 0.707 62.803 62.100 -0.006 0.000 1.013 17 T CB 0.263 69.125 68.868 -0.010 0.000 0.912 17 T HN 0.235 8.460 8.240 -0.024 0.000 0.484 18 L N 8.003 129.200 121.223 -0.044 0.000 2.268 18 L HA 0.207 4.462 4.340 -0.141 0.000 0.289 18 L C -0.794 176.039 176.870 -0.061 0.000 1.064 18 L CA -1.000 53.780 54.840 -0.100 0.000 0.824 18 L CB -0.211 41.764 42.059 -0.140 0.000 1.202 18 L HN 0.827 9.060 8.230 0.005 0.000 0.433 19 E N 3.455 123.616 120.200 -0.065 0.000 1.795 19 E HA 0.017 4.350 4.350 -0.028 0.000 0.261 19 E C -1.255 175.319 176.600 -0.044 0.000 1.238 19 E CA -0.350 56.025 56.400 -0.043 0.000 1.001 19 E CB -1.718 27.956 29.700 -0.042 0.000 1.065 19 E HN 0.326 8.638 8.360 -0.080 0.000 0.418 20 A N 3.154 125.956 122.820 -0.029 0.000 2.599 20 A HA 0.389 4.695 4.320 -0.023 0.000 0.290 20 A C -2.690 174.900 177.584 0.011 0.000 1.101 20 A CA -1.950 50.075 52.037 -0.020 0.000 0.674 20 A CB 1.720 20.696 19.000 -0.040 0.000 1.277 20 A HN 0.178 8.396 8.150 -0.018 -0.079 0.419 21 P HA 0.434 5.196 4.420 0.053 -0.310 0.279 21 P C 0.055 177.419 177.300 0.106 0.000 1.252 21 P CA -1.196 61.937 63.100 0.055 0.000 0.811 21 P CB 1.806 33.530 31.700 0.040 0.000 1.035 22 I N 0.917 121.583 120.570 0.160 0.000 2.315 22 I HA -0.485 3.798 4.170 0.188 0.000 0.251 22 I C 1.077 177.465 176.117 0.452 0.000 1.125 22 I CA 3.220 64.678 61.300 0.262 0.000 1.392 22 I CB 0.237 38.419 38.000 0.303 0.000 1.065 22 I HN -0.039 8.254 8.210 0.139 0.000 0.424 23 Q N -2.849 117.164 119.800 0.356 0.000 2.167 23 Q HA -0.312 4.273 4.340 0.409 0.000 0.202 23 Q C 1.963 178.081 176.000 0.197 0.000 0.970 23 Q CA 2.855 58.802 55.803 0.240 0.000 0.855 23 Q CB -0.891 27.816 28.738 -0.052 0.000 0.911 23 Q HN 0.309 8.682 8.270 0.225 0.032 0.438 24 K N 0.312 120.789 120.400 0.128 0.000 2.137 24 K HA -0.174 4.184 4.320 0.063 0.000 0.202 24 K C 2.335 178.988 176.600 0.088 0.000 1.052 24 K CA 2.901 59.232 56.287 0.074 0.000 0.961 24 K CB 0.189 32.698 32.500 0.015 0.000 0.741 24 K HN -0.586 7.629 8.250 0.114 0.103 0.452 25 V N 0.838 120.809 119.914 0.095 0.000 2.490 25 V HA -0.401 3.696 4.120 -0.038 0.000 0.250 25 V C 1.219 177.422 176.094 0.182 0.000 1.061 25 V CA 4.735 67.074 62.300 0.065 0.000 1.064 25 V CB -0.554 31.300 31.823 0.051 0.000 0.670 25 V HN -0.538 7.709 8.190 0.095 0.000 0.461 26 W N -0.370 120.957 121.300 0.045 0.000 2.338 26 W HA -0.306 4.408 4.660 0.089 0.000 0.304 26 W C 0.924 177.475 176.519 0.053 0.000 1.212 26 W CA 3.449 60.831 57.345 0.060 0.000 1.264 26 W CB -0.250 29.232 29.460 0.037 0.000 1.142 26 W HN 0.135 8.369 8.180 0.417 0.196 0.512 27 E N -5.367 115.028 120.200 0.325 0.000 2.204 27 E HA -0.212 4.251 4.350 0.189 0.000 0.194 27 E C 0.901 177.604 176.600 0.171 0.000 0.989 27 E CA 2.180 58.694 56.400 0.189 0.000 0.824 27 E CB -0.088 29.674 29.700 0.104 0.000 0.756 27 E HN -0.655 7.807 8.360 0.308 0.083 0.477 28 T N -1.385 113.269 114.554 0.165 0.000 3.040 28 T HA 0.016 4.505 4.350 0.233 0.000 0.250 28 T C 0.335 175.260 174.700 0.374 0.000 1.058 28 T CA 3.437 65.650 62.100 0.188 0.000 0.988 28 T CB 0.414 69.263 68.868 -0.031 0.000 0.993 28 T HN -0.551 7.649 8.240 0.161 0.136 0.519 29 V N -0.282 119.826 119.914 0.323 0.000 3.442 29 V HA 0.321 4.806 4.120 0.608 0.000 0.205 29 V C -0.952 175.413 176.094 0.452 0.000 1.320 29 V CA 1.292 63.869 62.300 0.462 0.000 1.306 29 V CB 0.333 32.432 31.823 0.461 0.000 1.267 29 V HN -0.295 8.046 8.190 0.252 0.000 0.538 30 S N 0.437 116.320 115.700 0.304 0.000 3.548 30 S HA 0.157 4.980 4.470 0.589 0.000 0.195 30 S C -0.450 174.158 174.600 0.014 0.000 1.432 30 S CA -0.452 57.899 58.200 0.252 0.000 1.087 30 S CB -1.661 61.594 63.200 0.091 0.000 1.337 30 S HN -0.151 8.282 8.310 0.205 0.000 0.505 31 T N 0.060 114.597 114.554 -0.027 0.000 2.648 31 T HA 0.055 4.313 4.350 -0.153 0.000 0.304 31 T C -1.676 172.923 174.700 -0.168 0.000 1.312 31 T CA -2.407 59.642 62.100 -0.085 0.000 1.023 31 T CB 1.223 70.154 68.868 0.104 0.000 1.612 31 T HN -0.624 7.673 8.240 0.171 0.046 0.487 32 S N -0.292 115.352 115.700 -0.094 0.000 2.612 32 S HA 0.129 4.836 4.470 -0.141 -0.322 0.253 32 S C 1.196 175.799 174.600 0.005 0.000 1.346 32 S CA -0.118 58.039 58.200 -0.071 0.000 0.976 32 S CB 1.081 64.263 63.200 -0.030 0.000 0.949 32 S HN -0.069 8.215 8.310 -0.044 0.000 0.584 33 E N -0.158 120.051 120.200 0.014 0.000 2.444 33 E HA -0.384 4.067 4.350 0.045 -0.074 0.204 33 E C 1.985 178.622 176.600 0.061 0.000 1.049 33 E CA 2.441 58.865 56.400 0.040 0.000 0.872 33 E CB -0.616 29.108 29.700 0.040 0.000 0.791 33 E HN 0.492 8.852 8.360 -0.001 0.000 0.548 34 G N 0.015 108.861 108.800 0.077 0.000 2.440 34 G HA2 -0.271 3.756 3.960 0.111 0.000 0.218 34 G HA3 -0.271 3.758 3.960 0.115 0.000 0.218 34 G C 0.970 175.986 174.900 0.194 0.000 1.154 34 G CA 1.414 46.586 45.100 0.119 0.000 0.767 34 G HN 0.002 8.228 8.290 0.062 0.100 0.552 35 I N 1.326 122.008 120.570 0.188 0.000 2.353 35 I HA -0.208 4.525 4.170 0.685 -0.152 0.248 35 I C 1.100 177.041 176.117 -0.293 0.000 1.119 35 I CA 2.043 63.456 61.300 0.188 0.000 1.417 35 I CB -0.434 37.705 38.000 0.233 0.000 1.078 35 I HN 0.044 8.345 8.210 0.152 0.000 0.421 36 A N 0.179 122.947 122.820 -0.088 0.000 1.978 36 A HA -0.391 3.895 4.320 -0.058 0.000 0.220 36 A C 1.864 179.398 177.584 -0.083 0.000 1.170 36 A CA 2.963 54.962 52.037 -0.063 0.000 0.636 36 A CB -0.941 18.083 19.000 0.040 0.000 0.810 36 A HN -0.425 7.663 8.150 0.021 0.074 0.448 37 K N -1.527 118.865 120.400 -0.013 0.000 2.044 37 K HA -0.280 4.065 4.320 0.042 0.000 0.210 37 K C 1.822 178.461 176.600 0.065 0.000 1.049 37 K CA 3.131 59.451 56.287 0.055 0.000 0.927 37 K CB -0.119 32.459 32.500 0.129 0.000 0.713 37 K HN 0.067 8.206 8.250 0.027 0.128 0.443 38 W N -4.201 117.090 121.300 -0.016 0.000 2.494 38 W HA -0.137 4.475 4.660 -0.080 0.000 0.286 38 W C 0.778 177.314 176.519 0.028 0.000 1.218 38 W CA 0.169 57.468 57.345 -0.076 0.000 1.313 38 W CB -0.545 28.778 29.460 -0.228 0.000 1.105 38 W HN -0.743 7.485 8.180 0.080 0.000 0.561 39 F N 1.718 121.274 119.950 -0.657 0.000 2.000 39 F HA -0.266 4.278 4.527 0.028 0.000 0.295 39 F C -0.235 175.427 175.800 -0.230 0.000 1.159 39 F CA 2.230 60.001 58.000 -0.382 0.000 1.171 39 F CB 1.097 39.756 39.000 -0.568 0.000 0.971 39 F HN -0.760 7.011 8.300 -0.881 0.000 0.479 40 M N -4.257 115.137 119.600 -0.343 0.000 2.525 40 M HA 0.185 4.493 4.480 -0.286 0.000 0.286 40 M C -3.053 173.140 176.300 -0.179 0.000 1.019 40 M CA -1.711 53.322 55.300 -0.444 0.000 0.865 40 M CB 2.464 34.434 32.600 -1.050 0.000 1.851 40 M HN -0.283 7.866 8.290 -0.062 0.103 0.544 41 P HA -0.075 4.382 4.420 0.062 0.000 0.247 41 P C -2.033 175.383 177.300 0.194 0.000 1.141 41 P CA 0.888 64.034 63.100 0.078 0.000 0.858 41 P CB -0.443 31.319 31.700 0.104 0.000 0.804 42 N N 1.606 120.408 118.700 0.170 0.000 2.823 42 N HA 0.030 4.952 4.740 0.303 0.000 0.251 42 N C -2.053 173.535 175.510 0.130 0.000 1.392 42 N CA -0.438 52.765 53.050 0.255 0.000 0.864 42 N CB 3.700 42.428 38.487 0.401 0.000 1.481 42 N HN -0.500 7.943 8.380 0.106 0.000 0.508 43 D N -0.517 119.939 120.400 0.093 0.000 3.123 43 D HA 0.016 4.670 4.640 0.022 0.000 0.305 43 D C -1.076 175.163 176.300 -0.102 0.000 1.373 43 D CA -1.067 52.943 54.000 0.018 0.000 0.889 43 D CB -0.998 39.819 40.800 0.029 0.000 1.070 43 D HN 0.068 8.511 8.370 0.123 0.000 0.494 44 F N 1.288 121.028 119.950 -0.350 0.000 2.623 44 F HA -0.362 3.353 4.527 -1.353 0.000 0.381 44 F C -2.041 173.500 175.800 -0.433 0.000 1.081 44 F CA 0.300 57.883 58.000 -0.695 0.000 1.293 44 F CB 0.673 39.289 39.000 -0.639 0.000 1.006 44 F HN -0.208 8.052 8.300 0.057 0.074 0.578 45 Q N 5.969 125.087 119.800 -1.137 0.000 2.331 45 Q HA 0.288 4.242 4.340 -0.645 0.000 0.272 45 Q C -1.468 173.922 176.000 -1.018 0.000 1.062 45 Q CA -2.554 52.794 55.803 -0.759 0.000 0.806 45 Q CB 3.736 32.348 28.738 -0.209 0.000 1.312 45 Q HN 0.172 7.661 8.270 -1.301 0.000 0.431 46 L N -1.828 118.954 121.223 -0.735 0.000 2.515 46 L HA 0.136 4.049 4.340 -0.712 0.000 0.281 46 L C -1.167 175.616 176.870 -0.145 0.000 1.131 46 L CA 0.688 55.240 54.840 -0.479 0.000 0.905 46 L CB -1.235 40.687 42.059 -0.230 0.000 1.246 46 L HN 0.297 8.222 8.230 -0.509 0.000 0.463 47 K N 5.136 125.531 120.400 -0.009 0.000 2.435 47 K HA 0.164 4.497 4.320 0.022 0.000 0.251 47 K C -2.111 174.530 176.600 0.069 0.000 0.954 47 K CA -1.831 54.491 56.287 0.058 0.000 0.820 47 K CB 4.013 36.578 32.500 0.107 0.000 1.292 47 K HN -0.193 8.085 8.250 0.046 0.000 0.436 48 E N 0.440 120.651 120.200 0.018 0.000 2.210 48 E HA 0.044 4.419 4.350 0.042 0.000 0.266 48 E C 0.089 176.669 176.600 -0.032 0.000 0.883 48 E CA -1.171 55.238 56.400 0.014 0.000 0.761 48 E CB 2.013 31.728 29.700 0.025 0.000 1.156 48 E HN 0.110 8.471 8.360 0.003 0.000 0.412 49 G N 5.491 114.264 108.800 -0.044 0.000 2.356 49 G HA2 -0.370 3.612 3.960 -0.067 0.000 0.296 49 G HA3 -0.370 3.562 3.960 -0.046 0.000 0.296 49 G C -0.801 174.021 174.900 -0.129 0.000 1.022 49 G CA 1.287 46.344 45.100 -0.071 0.000 0.961 49 G HN 0.672 8.831 8.290 -0.016 0.121 0.510 50 Q N -2.718 116.948 119.800 -0.223 0.000 2.252 50 Q HA 0.106 4.314 4.340 -0.220 0.000 0.256 50 Q C -1.421 174.300 176.000 -0.465 0.000 1.020 50 Q CA -1.734 53.882 55.803 -0.311 0.000 0.913 50 Q CB 2.517 31.063 28.738 -0.320 0.000 1.286 50 Q HN -0.462 7.658 8.270 -0.249 0.001 0.480 51 E N 0.152 120.046 120.200 -0.509 0.000 2.199 51 E HA 0.907 5.185 4.350 -0.601 -0.288 0.265 51 E C -0.915 175.244 176.600 -0.736 0.000 0.882 51 E CA -1.994 54.053 56.400 -0.589 0.000 0.759 51 E CB 2.710 32.155 29.700 -0.425 0.000 1.148 51 E HN 0.003 8.097 8.360 -0.444 0.000 0.412 52 F N 1.949 121.749 119.950 -0.250 0.000 2.556 52 F HA 0.509 4.790 4.527 -0.409 0.000 0.314 52 F C -2.436 173.510 175.800 0.242 0.000 1.106 52 F CA -3.016 54.935 58.000 -0.081 0.000 0.911 52 F CB 1.617 40.683 39.000 0.111 0.000 1.190 52 F HN 0.555 8.652 8.300 -0.338 0.000 0.448 53 H N 2.491 121.940 119.070 0.632 0.000 2.928 53 H HA 0.327 5.095 4.556 0.353 0.000 0.371 53 H C -0.275 175.270 175.328 0.361 0.000 1.186 53 H CA -0.910 55.417 56.048 0.465 0.000 1.134 53 H CB 3.962 34.005 29.762 0.468 0.000 1.824 53 H HN 0.230 9.128 8.280 1.031 0.000 0.554 54 L N 2.076 123.063 121.223 -0.394 0.000 2.786 54 L HA 0.013 4.672 4.340 -0.024 -0.334 0.250 54 L C -0.322 176.462 176.870 -0.144 0.000 1.151 54 L CA 1.522 56.241 54.840 -0.201 0.000 0.910 54 L CB -0.787 41.155 42.059 -0.195 0.000 1.082 54 L HN 0.617 8.272 8.230 -0.959 0.000 0.433 55 Q N -3.205 116.550 119.800 -0.075 0.000 2.456 55 Q HA 0.157 4.480 4.340 -0.028 0.000 0.283 55 Q C -0.585 175.361 176.000 -0.089 0.000 1.084 55 Q CA -1.624 54.169 55.803 -0.016 0.000 0.801 55 Q CB 3.591 32.367 28.738 0.063 0.000 1.434 55 Q HN -0.890 7.235 8.270 0.003 0.147 0.419 56 S N 0.095 115.712 115.700 -0.138 0.000 2.351 56 S HA -0.154 4.125 4.470 -0.319 0.000 0.220 56 S C -1.151 173.147 174.600 -0.504 0.000 1.035 56 S CA 2.998 61.031 58.200 -0.278 0.000 1.031 56 S CB -1.559 61.550 63.200 -0.152 0.000 0.928 56 S HN 0.286 8.549 8.310 -0.079 0.000 0.433 57 P HA 0.022 4.286 4.420 -0.259 0.000 0.275 57 P C -1.324 175.911 177.300 -0.109 0.000 1.276 57 P CA -0.000 62.976 63.100 -0.206 0.000 0.782 57 P CB -0.124 31.540 31.700 -0.061 0.000 0.851 58 F N 3.566 123.580 119.950 0.107 0.000 2.259 58 F HA -0.270 4.405 4.527 0.247 0.000 0.298 58 F C 0.776 176.532 175.800 -0.073 0.000 1.088 58 F CA 0.959 59.018 58.000 0.098 0.000 1.358 58 F CB -0.271 38.778 39.000 0.081 0.000 1.040 58 F HN -0.066 8.048 8.300 -0.310 0.000 0.505 59 G N -1.294 107.572 108.800 0.111 0.000 2.559 59 G HA2 -0.243 3.729 3.960 0.021 0.000 0.282 59 G HA3 -0.243 3.686 3.960 -0.050 0.000 0.282 59 G C -2.005 172.899 174.900 0.007 0.000 1.177 59 G CA -0.549 44.559 45.100 0.014 0.000 0.960 59 G HN -0.452 7.886 8.290 0.124 0.026 0.540 60 P HA 0.152 4.555 4.420 -0.028 0.000 0.312 60 P C -1.542 175.723 177.300 -0.058 0.000 1.308 60 P CA -0.967 62.101 63.100 -0.053 0.000 0.743 60 P CB 0.728 32.382 31.700 -0.077 0.000 1.364 61 S N 0.357 116.018 115.700 -0.065 0.000 2.465 61 S HA 0.060 4.585 4.470 -0.080 -0.103 0.280 61 S C -0.457 174.090 174.600 -0.088 0.000 1.232 61 S CA -0.645 57.510 58.200 -0.076 0.000 1.066 61 S CB 0.332 63.492 63.200 -0.067 0.000 0.929 61 S HN 0.098 8.372 8.310 -0.059 0.000 0.494 62 P HA 0.180 4.552 4.420 -0.080 0.000 0.195 62 P C -1.219 176.082 177.300 0.002 0.000 1.172 62 P CA 0.487 63.577 63.100 -0.016 0.000 0.850 62 P CB 0.793 32.590 31.700 0.162 0.000 0.699 63 C N -2.804 116.580 119.300 0.139 0.000 2.707 63 C HA 0.631 5.260 4.460 0.121 -0.097 0.313 63 C C -1.730 173.239 174.990 -0.036 0.000 1.209 63 C CA -2.216 56.949 59.018 0.244 0.000 1.635 63 C CB 4.586 32.770 27.740 0.739 0.000 2.206 63 C HN -0.382 7.969 8.230 0.202 0.000 0.485 64 K N -0.267 120.128 120.400 -0.009 0.000 2.553 64 K HA 0.523 4.911 4.320 -0.536 -0.389 0.250 64 K C -2.007 174.600 176.600 0.011 0.000 0.953 64 K CA -1.438 54.728 56.287 -0.200 0.000 0.800 64 K CB 3.135 35.558 32.500 -0.129 0.000 1.243 64 K HN 0.258 8.605 8.250 0.162 0.000 0.435 65 V N 4.823 124.723 119.914 -0.023 0.000 2.530 65 V HA -0.143 4.261 4.120 0.357 -0.070 0.282 65 V C 0.415 176.564 176.094 0.093 0.000 1.048 65 V CA 0.262 62.672 62.300 0.183 0.000 0.997 65 V CB 0.672 32.637 31.823 0.237 0.000 0.987 65 V HN 0.607 8.875 8.190 -0.265 -0.237 0.477 66 L N 8.807 130.100 121.223 0.116 0.000 2.023 66 L HA -0.164 4.214 4.340 0.064 0.000 0.205 66 L C -0.476 176.439 176.870 0.074 0.000 1.073 66 L CA 2.273 57.164 54.840 0.086 0.000 0.745 66 L CB 0.438 42.562 42.059 0.109 0.000 0.900 66 L HN 0.473 8.694 8.230 0.157 0.103 0.435 67 A N -6.600 116.273 122.820 0.088 0.000 2.566 67 A HA 0.187 4.656 4.320 0.059 -0.113 0.297 67 A C -3.187 174.447 177.584 0.084 0.000 1.059 67 A CA -0.549 51.531 52.037 0.072 0.000 0.691 67 A CB 3.366 22.402 19.000 0.060 0.000 1.282 67 A HN -0.334 7.883 8.150 0.110 0.000 0.401 68 V N 1.547 121.504 119.914 0.071 0.000 2.760 68 V HA 0.578 4.867 4.120 0.080 -0.121 0.309 68 V C -1.719 174.392 176.094 0.028 0.000 1.077 68 V CA -1.415 60.928 62.300 0.071 0.000 0.910 68 V CB 3.991 35.877 31.823 0.105 0.000 1.008 68 V HN 0.054 8.624 8.190 0.055 -0.347 0.424 69 Q N 6.054 125.855 119.800 0.002 0.000 2.345 69 Q HA 0.344 4.667 4.340 -0.029 0.000 0.275 69 Q C -1.795 174.127 176.000 -0.130 0.000 1.063 69 Q CA -2.113 53.666 55.803 -0.039 0.000 0.819 69 Q CB 4.742 33.467 28.738 -0.022 0.000 1.356 69 Q HN 0.904 9.183 8.270 0.015 0.000 0.418 70 A N 4.695 127.394 122.820 -0.203 0.000 2.524 70 A HA 0.112 4.072 4.320 -0.600 0.000 0.250 70 A C -1.209 175.992 177.584 -0.639 0.000 1.078 70 A CA -0.854 50.866 52.037 -0.527 0.000 0.761 70 A CB -0.690 18.052 19.000 -0.429 0.000 1.012 70 A HN 0.599 8.678 8.150 -0.118 0.000 0.500 71 P HA -0.313 3.986 4.420 -0.201 0.000 0.021 71 P C -1.627 175.564 177.300 -0.183 0.000 0.526 71 P CA 1.355 64.225 63.100 -0.384 0.000 1.028 71 P CB -2.234 29.211 31.700 -0.425 0.000 1.873 72 T N -4.853 109.629 114.554 -0.120 0.000 3.408 72 T HA 0.200 4.755 4.350 -0.044 -0.232 0.273 72 T C -0.736 173.952 174.700 -0.020 0.000 0.983 72 T CA 0.302 62.368 62.100 -0.056 0.000 1.087 72 T CB 2.209 71.045 68.868 -0.054 0.000 1.170 72 T HN -0.134 8.007 8.240 -0.133 0.020 0.456 73 E N 2.405 122.602 120.200 -0.006 0.000 2.290 73 E HA 0.731 5.392 4.350 0.039 -0.288 0.274 73 E C -3.171 173.464 176.600 0.058 0.000 0.889 73 E CA -0.976 55.442 56.400 0.030 0.000 0.760 73 E CB 4.029 33.743 29.700 0.023 0.000 1.206 73 E HN -0.615 7.726 8.360 -0.032 0.000 0.419 74 L N 6.002 127.278 121.223 0.088 0.000 2.409 74 L HA 0.544 4.938 4.340 0.089 0.000 0.272 74 L C -2.570 174.294 176.870 -0.010 0.000 0.980 74 L CA -0.824 54.060 54.840 0.073 0.000 0.826 74 L CB 3.759 45.910 42.059 0.155 0.000 1.268 74 L HN 1.002 9.195 8.230 0.100 0.097 0.407 75 S N 6.937 122.659 115.700 0.037 0.000 2.672 75 S HA 0.762 5.369 4.470 -0.076 -0.183 0.291 75 S C -1.462 173.225 174.600 0.145 0.000 1.145 75 S CA -0.685 57.531 58.200 0.026 0.000 1.013 75 S CB 2.231 65.462 63.200 0.051 0.000 1.017 75 S HN 0.972 9.332 8.310 0.082 0.000 0.487 76 F N 2.454 122.257 119.950 -0.244 0.000 2.668 76 F HA 0.671 5.337 4.527 -0.057 -0.174 0.309 76 F C -3.001 172.718 175.800 -0.136 0.000 1.117 76 F CA -1.903 56.005 58.000 -0.153 0.000 0.951 76 F CB 3.318 42.233 39.000 -0.142 0.000 1.323 76 F HN 0.705 8.950 8.300 -0.092 0.000 0.451 77 E N 0.526 120.642 120.200 -0.141 0.000 2.171 77 E HA 0.849 5.355 4.350 -0.237 -0.299 0.271 77 E C -1.390 175.192 176.600 -0.031 0.000 0.916 77 E CA -2.355 53.967 56.400 -0.131 0.000 0.774 77 E CB 3.524 33.238 29.700 0.024 0.000 1.128 77 E HN 0.597 8.900 8.360 0.084 0.107 0.403 78 W N 7.633 128.816 121.300 -0.195 0.000 2.332 78 W HA 0.001 4.625 4.660 -0.061 0.000 0.306 78 W C -0.841 175.821 176.519 0.239 0.000 1.149 78 W CA 0.150 57.458 57.345 -0.062 0.000 1.271 78 W CB 1.656 30.918 29.460 -0.330 0.000 1.243 78 W HN -0.190 8.107 8.180 0.194 0.000 0.459 79 D N 6.884 126.976 120.400 -0.512 0.000 4.187 79 D HA -0.510 4.024 4.640 -0.401 -0.134 0.202 79 D C -0.280 175.860 176.300 -0.266 0.000 0.687 79 D CA 3.106 56.743 54.000 -0.604 0.000 1.000 79 D CB -0.837 39.242 40.800 -1.201 0.000 0.446 79 D HN -0.101 8.093 8.370 -0.294 0.000 0.398 80 T N 2.557 116.968 114.554 -0.238 0.000 3.035 80 T HA -0.103 4.175 4.350 -0.119 0.000 0.259 80 T C 0.039 174.672 174.700 -0.112 0.000 1.078 80 T CA 1.827 63.850 62.100 -0.128 0.000 1.132 80 T CB 0.129 68.938 68.868 -0.099 0.000 0.900 80 T HN 0.100 8.135 8.240 -0.341 0.000 0.480 81 E N 1.051 121.189 120.200 -0.104 0.000 2.283 81 E HA 0.025 4.373 4.350 -0.298 -0.177 0.271 81 E C 0.093 176.604 176.600 -0.149 0.000 1.031 81 E CA -0.456 55.753 56.400 -0.318 0.000 0.868 81 E CB 0.804 29.920 29.700 -0.973 0.000 1.094 81 E HN -0.777 7.595 8.360 0.020 0.000 0.401 82 G N 1.047 109.734 108.800 -0.188 0.000 3.496 82 G HA2 0.253 4.227 3.960 0.022 0.000 0.273 82 G HA3 0.253 4.186 3.960 -0.045 0.000 0.273 82 G C -1.296 173.623 174.900 0.030 0.000 1.279 82 G CA -0.494 44.585 45.100 -0.035 0.000 1.041 82 G HN 0.195 8.198 8.290 -0.285 0.116 0.539 83 W N -1.232 119.976 121.300 -0.154 0.000 2.388 83 W HA 0.108 4.653 4.660 -0.289 -0.058 0.308 83 W C -1.576 174.758 176.519 -0.308 0.000 1.263 83 W CA -4.168 53.022 57.345 -0.259 0.000 1.286 83 W CB -1.770 27.505 29.460 -0.308 0.000 1.294 83 W HN -0.530 7.727 8.180 0.296 0.099 0.493 84 V N 6.866 126.702 119.914 -0.130 0.000 2.229 84 V HA -0.085 4.065 4.120 -0.177 -0.137 0.245 84 V C 0.033 175.927 176.094 -0.334 0.000 1.243 84 V CA 0.109 62.274 62.300 -0.225 0.000 1.176 84 V CB -1.242 30.436 31.823 -0.241 0.000 1.323 84 V HN 0.278 8.348 8.190 -0.200 0.000 0.499 85 V N 4.216 123.832 119.914 -0.495 0.000 2.455 85 V HA 0.211 4.085 4.120 -0.409 0.000 0.273 85 V C -1.201 174.593 176.094 -0.500 0.000 1.045 85 V CA -1.260 60.685 62.300 -0.592 0.000 0.976 85 V CB -0.894 30.282 31.823 -1.078 0.000 0.993 85 V HN 0.218 8.023 8.190 -0.591 0.031 0.475 86 T N 10.478 124.887 114.554 -0.241 0.000 2.841 86 T HA 0.844 5.188 4.350 -0.276 -0.159 0.283 86 T C -1.451 173.288 174.700 0.065 0.000 1.000 86 T CA -0.961 61.040 62.100 -0.166 0.000 0.977 86 T CB 2.812 71.666 68.868 -0.024 0.000 0.979 86 T HN 0.847 8.941 8.240 -0.053 0.113 0.446 87 F N 4.288 124.338 119.950 0.168 0.000 2.458 87 F HA 0.322 4.932 4.527 0.138 0.000 0.336 87 F C -1.400 174.367 175.800 -0.056 0.000 1.114 87 F CA -3.051 55.041 58.000 0.154 0.000 0.987 87 F CB 1.451 40.707 39.000 0.426 0.000 1.130 87 F HN 1.065 9.200 8.300 -0.056 0.131 0.458 88 Q N 2.042 121.757 119.800 -0.141 0.000 2.331 88 Q HA 0.661 5.154 4.340 -0.058 -0.187 0.267 88 Q C -1.961 173.819 176.000 -0.368 0.000 1.006 88 Q CA -1.590 54.099 55.803 -0.189 0.000 0.818 88 Q CB 3.440 32.091 28.738 -0.144 0.000 1.276 88 Q HN 0.917 8.969 8.270 -0.364 0.000 0.450 89 L N 4.327 125.470 121.223 -0.134 0.000 2.362 89 L HA 0.626 5.033 4.340 -0.067 -0.108 0.271 89 L C -1.569 175.289 176.870 -0.019 0.000 1.002 89 L CA -1.815 53.003 54.840 -0.038 0.000 0.818 89 L CB 4.250 46.361 42.059 0.085 0.000 1.298 89 L HN 0.862 8.926 8.230 -0.067 0.126 0.420 90 E N 4.543 124.750 120.200 0.013 0.000 2.129 90 E HA 0.202 4.555 4.350 0.006 0.000 0.268 90 E C -1.923 174.701 176.600 0.041 0.000 0.900 90 E CA -1.943 54.467 56.400 0.017 0.000 0.755 90 E CB 2.215 31.922 29.700 0.012 0.000 1.117 90 E HN 0.082 8.467 8.360 0.042 0.000 0.410 91 D N 7.596 128.020 120.400 0.041 0.000 2.336 91 D HA -0.010 4.680 4.640 0.084 0.000 0.249 91 D C -1.095 175.239 176.300 0.057 0.000 1.213 91 D CA 0.417 54.457 54.000 0.066 0.000 0.870 91 D CB 0.160 41.008 40.800 0.081 0.000 1.076 91 D HN 0.312 8.699 8.370 0.028 0.000 0.483 92 L N 6.678 127.936 121.223 0.059 0.000 2.376 92 L HA 0.315 4.682 4.340 0.044 0.000 0.275 92 L C 0.838 177.739 176.870 0.053 0.000 0.987 92 L CA -1.478 53.390 54.840 0.047 0.000 0.828 92 L CB 2.940 45.020 42.059 0.033 0.000 1.249 92 L HN -0.509 7.760 8.230 0.065 0.000 0.409 93 G N 1.736 110.566 108.800 0.049 0.000 2.517 93 G HA2 -0.384 3.603 3.960 0.046 0.000 0.222 93 G HA3 -0.384 3.595 3.960 0.033 0.000 0.222 93 G C 0.296 175.212 174.900 0.026 0.000 1.109 93 G CA 1.263 46.387 45.100 0.039 0.000 0.746 93 G HN 0.512 8.832 8.290 0.050 0.000 0.576 94 E N 0.095 120.309 120.200 0.024 0.000 4.202 94 E HA -0.148 4.209 4.350 0.012 0.000 0.517 94 E C -0.882 175.730 176.600 0.020 0.000 1.534 94 E CA 0.490 56.901 56.400 0.018 0.000 3.240 94 E CB 0.904 30.614 29.700 0.017 0.000 1.125 94 E HN -0.226 8.164 8.360 0.026 -0.014 0.528 95 K N -5.282 115.127 120.400 0.015 0.000 2.240 95 K HA 0.701 5.176 4.320 0.010 -0.149 0.237 95 K C 0.144 176.758 176.600 0.022 0.000 1.027 95 K CA -1.000 55.294 56.287 0.011 0.000 0.937 95 K CB 1.647 34.147 32.500 -0.001 0.000 1.171 95 K HN -0.212 8.045 8.250 0.012 0.000 0.479 96 T N -0.233 114.335 114.554 0.023 0.000 2.779 96 T HA 0.396 4.936 4.350 0.052 -0.159 0.280 96 T C -0.621 174.112 174.700 0.056 0.000 0.987 96 T CA -1.693 60.435 62.100 0.047 0.000 0.966 96 T CB 2.207 71.110 68.868 0.058 0.000 0.933 96 T HN 0.729 8.941 8.240 0.006 0.032 0.442 97 G N 3.277 112.112 108.800 0.059 0.000 2.329 97 G HA2 0.385 4.377 3.960 0.053 0.000 0.309 97 G HA3 0.385 4.541 3.960 0.029 -0.178 0.309 97 G C -2.733 172.215 174.900 0.081 0.000 1.110 97 G CA -1.135 43.998 45.100 0.055 0.000 0.923 97 G HN 0.015 8.341 8.290 0.052 -0.005 0.430 98 F N 7.972 127.889 119.950 -0.056 0.000 2.415 98 F HA 0.542 5.170 4.527 -0.038 -0.124 0.348 98 F C -1.907 173.875 175.800 -0.030 0.000 1.119 98 F CA -1.768 56.193 58.000 -0.064 0.000 1.069 98 F CB 3.500 42.411 39.000 -0.149 0.000 1.124 98 F HN 0.407 8.802 8.300 0.158 0.000 0.472 99 T N 10.146 124.321 114.554 -0.632 0.000 2.815 99 T HA 0.327 4.697 4.350 -0.139 -0.104 0.289 99 T C -2.118 172.285 174.700 -0.496 0.000 1.000 99 T CA -0.067 61.817 62.100 -0.359 0.000 0.958 99 T CB 1.263 70.024 68.868 -0.179 0.000 0.944 99 T HN 0.983 8.644 8.240 -0.964 0.000 0.442 100 L N 7.736 128.904 121.223 -0.092 0.000 2.317 100 L HA 0.434 4.867 4.340 0.155 0.000 0.281 100 L C -2.475 174.592 176.870 0.329 0.000 1.024 100 L CA -1.139 53.851 54.840 0.251 0.000 0.810 100 L CB 3.475 45.940 42.059 0.677 0.000 1.240 100 L HN 1.099 9.246 8.230 0.053 0.114 0.427 101 I N 4.422 125.229 120.570 0.396 0.000 2.406 101 I HA 0.733 5.277 4.170 0.232 -0.235 0.290 101 I C -1.307 175.046 176.117 0.393 0.000 0.999 101 I CA -1.659 59.811 61.300 0.284 0.000 1.124 101 I CB 1.765 39.851 38.000 0.143 0.000 1.289 101 I HN 1.092 9.515 8.210 0.509 0.093 0.441 102 H N 8.031 127.151 119.070 0.083 0.000 2.638 102 H HA 0.379 4.891 4.556 -0.074 0.000 0.317 102 H C -1.893 173.389 175.328 -0.078 0.000 1.006 102 H CA -1.191 54.833 56.048 -0.041 0.000 1.222 102 H CB 2.847 32.514 29.762 -0.159 0.000 1.419 102 H HN 1.118 9.436 8.280 0.271 0.125 0.489 103 S N 3.687 119.311 115.700 -0.127 0.000 2.651 103 S HA 0.409 4.756 4.470 -0.206 0.000 0.279 103 S C -1.975 172.376 174.600 -0.415 0.000 1.148 103 S CA -1.492 56.532 58.200 -0.294 0.000 0.837 103 S CB 2.272 65.220 63.200 -0.419 0.000 1.138 103 S HN -0.441 7.749 8.310 -0.200 0.000 0.478 104 G N -0.070 108.369 108.800 -0.603 0.000 2.616 104 G HA2 0.250 3.913 3.960 -0.583 0.000 0.294 104 G HA3 0.250 4.130 3.960 -0.238 -0.063 0.294 104 G C -2.372 172.212 174.900 -0.526 0.000 1.489 104 G CA 0.363 45.153 45.100 -0.517 0.000 0.836 104 G HN -0.096 7.805 8.290 -0.647 0.000 0.527 105 W N 1.362 122.661 121.300 -0.003 0.000 2.736 105 W HA 0.291 4.944 4.660 -0.012 0.000 0.335 105 W C -0.552 175.952 176.519 -0.025 0.000 1.059 105 W CA -1.617 55.721 57.345 -0.012 0.000 1.226 105 W CB 3.183 32.638 29.460 -0.008 0.000 1.416 105 W HN -0.361 7.841 8.180 0.036 0.000 0.505 106 K N -0.617 119.902 120.400 0.199 0.000 3.317 106 K HA -0.317 4.055 4.320 0.087 0.000 0.274 106 K C -1.875 174.743 176.600 0.030 0.000 1.301 106 K CA 0.769 57.113 56.287 0.096 0.000 0.807 106 K CB -0.686 31.864 32.500 0.083 0.000 1.595 106 K HN 0.451 8.838 8.250 0.229 0.000 0.529 107 E N -2.509 117.697 120.200 0.009 0.000 2.320 107 E HA 0.452 4.780 4.350 -0.036 0.000 0.264 107 E C -2.115 174.469 176.600 -0.026 0.000 0.923 107 E CA -3.252 53.127 56.400 -0.035 0.000 0.796 107 E CB 2.400 32.048 29.700 -0.086 0.000 1.262 107 E HN -0.401 7.976 8.360 0.029 0.000 0.428 108 P HA 0.437 4.847 4.420 -0.017 0.000 0.346 108 P C 0.418 177.696 177.300 -0.037 0.000 1.306 108 P CA -0.977 62.106 63.100 -0.029 0.000 0.778 108 P CB 1.661 33.342 31.700 -0.030 0.000 1.710 109 N N -1.851 116.830 118.700 -0.032 0.000 2.459 109 N HA -0.137 4.583 4.740 -0.033 0.000 0.181 109 N C 0.532 176.014 175.510 -0.047 0.000 1.046 109 N CA 1.480 54.510 53.050 -0.034 0.000 0.904 109 N CB 0.292 38.764 38.487 -0.024 0.000 0.964 109 N HN 0.142 8.807 8.380 -0.026 -0.301 0.444 110 Q N -1.224 118.543 119.800 -0.054 0.000 2.443 110 Q HA -0.002 4.391 4.340 -0.066 -0.092 0.232 110 Q C -0.023 175.916 176.000 -0.102 0.000 1.026 110 Q CA 0.469 56.229 55.803 -0.070 0.000 0.924 110 Q CB 1.514 30.213 28.738 -0.065 0.000 1.256 110 Q HN -0.456 7.757 8.270 -0.047 0.029 0.519 111 V N -2.380 117.453 119.914 -0.134 0.000 3.697 111 V HA -0.015 4.033 4.120 -0.191 -0.042 0.285 111 V C 0.688 176.634 176.094 -0.248 0.000 1.041 111 V CA -1.423 60.755 62.300 -0.204 0.000 1.045 111 V CB 0.819 32.483 31.823 -0.264 0.000 1.227 111 V HN 0.025 8.142 8.190 -0.120 0.000 0.448 112 I N -3.891 116.449 120.570 -0.383 0.000 2.315 112 I HA -0.278 3.703 4.170 -0.315 0.000 0.251 112 I C 0.374 176.268 176.117 -0.371 0.000 1.125 112 I CA 1.233 62.264 61.300 -0.448 0.000 1.392 112 I CB -1.157 36.329 38.000 -0.857 0.000 1.065 112 I HN 0.299 8.243 8.210 -0.443 0.000 0.424 113 G N -3.391 105.197 108.800 -0.352 0.000 2.823 113 G HA2 -0.096 3.761 3.960 -0.173 0.000 0.235 113 G HA3 -0.096 3.739 3.960 -0.208 0.000 0.235 113 G C -1.139 173.643 174.900 -0.197 0.000 3.696 113 G CA -0.397 44.566 45.100 -0.229 0.000 0.652 113 G HN -0.374 7.653 8.290 -0.398 0.023 0.431 114 K N -1.912 118.391 120.400 -0.163 0.000 3.423 114 K HA -0.530 3.738 4.320 -0.086 0.000 0.306 114 K C -0.686 175.846 176.600 -0.112 0.000 1.331 114 K CA 1.275 57.499 56.287 -0.105 0.000 0.905 114 K CB -0.778 31.686 32.500 -0.059 0.000 1.332 114 K HN 0.278 8.432 8.250 -0.160 0.000 0.473 115 A N -2.381 120.287 122.820 -0.254 0.000 2.019 115 A HA -0.175 4.322 4.320 -0.190 -0.291 0.219 115 A C -0.000 177.507 177.584 -0.127 0.000 1.164 115 A CA 1.818 53.656 52.037 -0.332 0.000 0.644 115 A CB 0.027 18.514 19.000 -0.855 0.000 0.805 115 A HN 0.251 8.226 8.150 -0.319 -0.017 0.449 116 N N -6.115 112.516 118.700 -0.114 0.000 2.595 116 N HA -0.096 4.630 4.740 -0.022 0.000 0.345 116 N C -1.159 174.316 175.510 -0.057 0.000 0.571 116 N CA 0.501 53.518 53.050 -0.055 0.000 1.467 116 N CB 0.304 38.766 38.487 -0.043 0.000 1.701 116 N HN -0.572 7.689 8.380 -0.146 0.031 1.779 117 E N -2.835 117.320 120.200 -0.075 0.000 2.621 117 E HA 0.012 4.324 4.350 -0.065 0.000 0.286 117 E C -2.026 174.530 176.600 -0.073 0.000 1.101 117 E CA 0.489 56.851 56.400 -0.063 0.000 2.100 117 E CB 1.345 31.021 29.700 -0.040 0.000 2.411 117 E HN -0.163 8.142 8.360 -0.093 0.000 1.091 118 K N 0.129 120.491 120.400 -0.062 0.000 2.172 118 K HA 0.280 4.653 4.320 -0.061 -0.090 0.276 118 K C 1.384 177.937 176.600 -0.078 0.000 1.013 118 K CA -1.064 55.187 56.287 -0.060 0.000 0.913 118 K CB 0.316 32.792 32.500 -0.040 0.000 1.055 118 K HN -0.051 8.168 8.250 -0.051 0.000 0.461 119 S N 5.174 120.823 115.700 -0.084 0.000 2.383 119 S HA -0.390 3.998 4.470 -0.136 0.000 0.229 119 S C 1.863 176.427 174.600 -0.061 0.000 1.030 119 S CA 3.788 61.931 58.200 -0.095 0.000 1.002 119 S CB -0.137 63.011 63.200 -0.085 0.000 0.829 119 S HN 0.716 8.810 8.310 -0.075 0.170 0.467 120 S N 1.655 117.330 115.700 -0.041 0.000 2.368 120 S HA -0.269 4.190 4.470 -0.018 0.000 0.224 120 S C 1.942 176.532 174.600 -0.018 0.000 1.029 120 S CA 3.471 61.657 58.200 -0.023 0.000 0.988 120 S CB -0.310 62.881 63.200 -0.016 0.000 0.838 120 S HN -0.586 7.686 8.310 -0.042 0.012 0.462 121 V N 0.067 119.966 119.914 -0.024 0.000 2.453 121 V HA -0.131 3.985 4.120 -0.005 0.000 0.247 121 V C 1.465 177.552 176.094 -0.012 0.000 1.048 121 V CA 2.327 64.618 62.300 -0.015 0.000 1.049 121 V CB -1.025 30.787 31.823 -0.017 0.000 0.672 121 V HN -0.817 7.250 8.190 -0.033 0.103 0.457 122 V N 0.780 120.676 119.914 -0.030 0.000 2.427 122 V HA -0.367 3.754 4.120 0.003 0.000 0.248 122 V C 0.904 177.009 176.094 0.019 0.000 1.051 122 V CA 3.780 66.071 62.300 -0.016 0.000 1.048 122 V CB -0.043 31.725 31.823 -0.091 0.000 0.666 122 V HN -0.031 8.114 8.190 -0.050 0.015 0.456 123 R N -1.590 118.914 120.500 0.006 0.000 2.148 123 R HA -0.290 4.068 4.340 0.030 0.000 0.227 123 R C 2.397 178.709 176.300 0.021 0.000 1.103 123 R CA 3.136 59.247 56.100 0.018 0.000 0.983 123 R CB -0.834 29.474 30.300 0.013 0.000 0.874 123 R HN -0.450 7.812 8.270 -0.014 0.000 0.451 124 G N -0.962 107.849 108.800 0.017 0.000 2.448 124 G HA2 -0.203 3.775 3.960 0.031 0.000 0.218 124 G HA3 -0.203 3.778 3.960 0.019 -0.010 0.218 124 G C 0.724 175.645 174.900 0.035 0.000 1.135 124 G CA 1.276 46.391 45.100 0.025 0.000 0.784 124 G HN -0.127 8.036 8.290 0.009 0.132 0.543 125 K N 2.052 122.469 120.400 0.029 0.000 2.057 125 K HA -0.340 4.007 4.320 0.045 0.000 0.207 125 K C 2.460 179.094 176.600 0.057 0.000 1.049 125 K CA 3.170 59.480 56.287 0.038 0.000 0.931 125 K CB -0.159 32.359 32.500 0.029 0.000 0.714 125 K HN -0.189 7.937 8.250 0.021 0.137 0.440 126 M N -3.959 115.647 119.600 0.010 0.000 2.419 126 M HA -0.081 4.474 4.480 0.126 0.000 0.264 126 M C 2.410 178.802 176.300 0.153 0.000 1.082 126 M CA 0.900 56.210 55.300 0.017 0.000 1.119 126 M CB -1.325 31.122 32.600 -0.256 0.000 1.398 126 M HN -0.581 7.619 8.290 -0.007 0.086 0.453 127 D N -0.935 119.521 120.400 0.092 0.000 2.317 127 D HA -0.107 4.596 4.640 0.105 0.000 0.211 127 D C 1.029 177.383 176.300 0.090 0.000 0.966 127 D CA 1.910 55.964 54.000 0.089 0.000 0.876 127 D CB 0.260 41.094 40.800 0.057 0.000 0.927 127 D HN -0.316 7.972 8.370 0.061 0.119 0.519 128 G N -2.071 106.786 108.800 0.095 0.000 2.868 128 G HA2 0.236 4.236 3.960 0.068 0.000 0.201 128 G HA3 0.236 4.233 3.960 0.062 0.000 0.201 128 G C 0.860 175.821 174.900 0.102 0.000 1.130 128 G CA 0.456 45.605 45.100 0.080 0.000 0.777 128 G HN -0.491 7.828 8.290 0.097 0.029 0.680 129 G N 0.123 108.998 108.800 0.125 0.000 2.534 129 G HA2 -0.029 3.985 3.960 0.089 0.000 0.217 129 G HA3 -0.029 4.015 3.960 0.139 0.000 0.217 129 G C 0.214 175.251 174.900 0.228 0.000 1.128 129 G CA 0.818 46.002 45.100 0.140 0.000 0.784 129 G HN -0.167 8.193 8.290 0.117 0.000 0.542 130 W N 1.168 122.459 121.300 -0.016 0.000 2.658 130 W HA -0.086 4.564 4.660 -0.017 0.000 0.263 130 W C 0.243 176.753 176.519 -0.015 0.000 1.274 130 W CA 1.252 58.583 57.345 -0.023 0.000 1.343 130 W CB 0.924 30.350 29.460 -0.057 0.000 1.106 130 W HN -0.545 7.785 8.180 0.338 0.054 0.615 131 T N -0.716 113.869 114.554 0.052 0.000 2.942 131 T HA -0.206 4.113 4.350 -0.148 -0.057 0.265 131 T C 1.808 176.445 174.700 -0.106 0.000 1.062 131 T CA 3.858 65.918 62.100 -0.066 0.000 1.139 131 T CB -0.766 68.095 68.868 -0.012 0.000 0.883 131 T HN -0.647 7.676 8.240 0.138 0.000 0.468 132 G N 2.017 110.788 108.800 -0.048 0.000 2.491 132 G HA2 -0.343 3.573 3.960 -0.072 0.000 0.218 132 G HA3 -0.343 3.601 3.960 -0.026 0.000 0.218 132 G C 1.025 175.850 174.900 -0.124 0.000 1.180 132 G CA 2.109 47.171 45.100 -0.064 0.000 0.774 132 G HN -0.631 7.663 8.290 0.008 0.000 0.562 133 I N 1.404 121.899 120.570 -0.126 0.000 2.193 133 I HA -0.493 3.609 4.170 -0.113 0.000 0.240 133 I C 1.767 177.635 176.117 -0.415 0.000 1.084 133 I CA 3.912 65.103 61.300 -0.182 0.000 1.365 133 I CB 0.349 38.295 38.000 -0.090 0.000 1.064 133 I HN 0.125 8.192 8.210 -0.053 0.112 0.410 134 V N -1.692 117.832 119.914 -0.650 0.000 2.446 134 V HA -0.379 3.033 4.120 -1.180 0.000 0.244 134 V C 1.363 177.070 176.094 -0.644 0.000 1.039 134 V CA 4.715 66.484 62.300 -0.886 0.000 1.045 134 V CB -0.216 31.001 31.823 -1.010 0.000 0.681 134 V HN 0.407 8.071 8.190 -0.661 0.130 0.459 135 N N -1.925 116.536 118.700 -0.399 0.000 2.216 135 N HA -0.232 4.347 4.740 -0.268 0.000 0.183 135 N C 1.609 176.963 175.510 -0.259 0.000 1.017 135 N CA 3.166 56.056 53.050 -0.266 0.000 0.861 135 N CB -0.030 38.369 38.487 -0.147 0.000 0.986 135 N HN -0.654 7.394 8.380 -0.353 0.121 0.428 136 E N -0.142 119.912 120.200 -0.245 0.000 2.132 136 E HA -0.121 4.124 4.350 -0.175 0.000 0.193 136 E C 1.880 178.332 176.600 -0.247 0.000 0.951 136 E CA 2.514 58.795 56.400 -0.200 0.000 0.843 136 E CB 0.440 30.058 29.700 -0.136 0.000 0.807 136 E HN 0.133 8.344 8.360 -0.248 0.000 0.467 137 R N -0.419 119.903 120.500 -0.296 0.000 2.127 137 R HA -0.131 4.066 4.340 -0.238 0.000 0.217 137 R C 1.774 177.769 176.300 -0.508 0.000 1.074 137 R CA 1.953 57.868 56.100 -0.308 0.000 0.991 137 R CB -0.694 29.484 30.300 -0.203 0.000 0.895 137 R HN -0.329 7.666 8.270 -0.300 0.096 0.450 138 L N 0.696 121.440 121.223 -0.799 0.000 2.046 138 L HA -0.234 3.300 4.340 -1.344 0.000 0.208 138 L C 1.399 177.856 176.870 -0.689 0.000 1.077 138 L CA 3.198 57.352 54.840 -1.143 0.000 0.747 138 L CB -0.530 40.526 42.059 -1.672 0.000 0.896 138 L HN -0.145 7.522 8.230 -0.756 0.109 0.432 139 R N -2.383 117.818 120.500 -0.498 0.000 2.115 139 R HA -0.336 3.823 4.340 -0.301 0.000 0.230 139 R C 2.397 178.550 176.300 -0.245 0.000 1.111 139 R CA 2.771 58.682 56.100 -0.315 0.000 0.976 139 R CB -0.668 29.492 30.300 -0.234 0.000 0.870 139 R HN -0.435 7.528 8.270 -0.511 0.000 0.445 140 K N -0.668 119.580 120.400 -0.254 0.000 2.025 140 K HA -0.242 4.106 4.320 -0.139 -0.112 0.207 140 K C 1.218 177.728 176.600 -0.150 0.000 1.049 140 K CA 2.811 58.992 56.287 -0.177 0.000 0.933 140 K CB -0.086 32.314 32.500 -0.167 0.000 0.714 140 K HN -0.371 7.476 8.250 -0.304 0.221 0.438 141 A N -3.386 119.313 122.820 -0.202 0.000 2.014 141 A HA -0.079 4.213 4.320 -0.047 0.000 0.218 141 A C 1.449 178.965 177.584 -0.113 0.000 1.163 141 A CA 2.024 53.986 52.037 -0.125 0.000 0.652 141 A CB 0.397 19.316 19.000 -0.136 0.000 0.808 141 A HN 0.203 8.056 8.150 -0.305 0.114 0.449 142 V N -8.097 111.714 119.914 -0.173 0.000 3.052 142 V HA -0.044 4.028 4.120 -0.081 0.000 0.254 142 V C -0.085 175.954 176.094 -0.092 0.000 1.100 142 V CA 1.688 63.914 62.300 -0.124 0.000 1.112 142 V CB 0.735 32.464 31.823 -0.157 0.000 0.738 142 V HN -0.579 7.441 8.190 -0.249 0.021 0.469 143 E N -4.076 116.062 120.200 -0.102 0.000 3.566 143 E HA 0.087 4.400 4.350 -0.061 0.000 0.241 143 E C -0.426 176.133 176.600 -0.068 0.000 1.208 143 E CA 0.508 56.861 56.400 -0.077 0.000 1.773 143 E CB 2.371 32.023 29.700 -0.081 0.000 1.818 143 E HN -0.395 7.643 8.360 -0.132 0.243 0.865 144 E N -1.649 118.499 120.200 -0.086 0.000 3.708 144 E HA -0.468 3.827 4.350 -0.092 0.000 0.258 144 E C -1.764 174.799 176.600 -0.062 0.000 1.518 144 E CA 1.363 57.717 56.400 -0.076 0.000 2.318 144 E CB -1.001 28.663 29.700 -0.059 0.000 2.071 144 E HN 0.168 8.348 8.360 -0.115 0.111 0.451 145 L N -0.578 120.607 121.223 -0.063 0.000 1.998 145 L HA 0.179 4.486 4.340 -0.055 0.000 0.194 145 L C -1.511 175.302 176.870 -0.094 0.000 1.198 145 L CA 0.714 55.515 54.840 -0.064 0.000 1.134 145 L CB 1.519 43.547 42.059 -0.052 0.000 2.366 145 L HN 0.072 8.260 8.230 -0.070 0.000 0.504 146 E N -1.605 118.500 120.200 -0.158 0.000 2.288 146 E HA 0.174 4.415 4.350 -0.183 0.000 0.268 146 E C -1.541 174.890 176.600 -0.282 0.000 0.885 146 E CA -0.680 55.547 56.400 -0.287 0.000 0.767 146 E CB 1.512 30.859 29.700 -0.589 0.000 1.220 146 E HN -0.346 7.930 8.360 -0.140 0.000 0.427 147 H N 3.730 122.621 119.070 -0.298 0.000 2.408 147 H HA 0.153 4.584 4.556 -0.210 0.000 0.271 147 H C -0.140 175.008 175.328 -0.300 0.000 0.957 147 H CA 0.717 56.622 56.048 -0.238 0.000 1.170 147 H CB 1.318 30.986 29.762 -0.156 0.000 1.458 147 H HN 0.235 8.451 8.280 -0.108 0.000 0.491 148 H N -0.197 118.857 119.070 -0.026 0.000 2.718 148 H HA 0.233 4.853 4.556 0.107 0.000 0.295 148 H C -0.975 174.371 175.328 0.031 0.000 1.051 148 H CA -0.560 55.514 56.048 0.043 0.000 1.260 148 H CB 0.166 29.965 29.762 0.061 0.000 1.403 148 H HN -0.665 7.847 8.280 0.070 -0.190 0.488 149 H N 1.991 121.140 119.070 0.132 0.000 2.561 149 H HA -0.174 4.384 4.556 0.003 0.000 0.278 149 H C 0.108 175.412 175.328 -0.039 0.000 1.014 149 H CA 2.018 58.092 56.048 0.043 0.000 1.211 149 H CB 0.477 30.257 29.762 0.031 0.000 1.365 149 H HN 0.605 9.089 8.280 0.339 0.000 0.594 150 H N -2.984 116.242 119.070 0.260 0.000 2.356 150 H HA 0.093 4.758 4.556 0.182 0.000 0.149 150 H C -0.367 175.129 175.328 0.280 0.000 1.057 150 H CA 0.254 56.436 56.048 0.224 0.000 1.093 150 H CB 1.723 31.600 29.762 0.191 0.000 0.960 150 H HN -0.477 7.993 8.280 0.428 0.067 0.316 151 H N 0.170 119.430 119.070 0.316 0.000 2.961 151 H HA 0.259 4.899 4.556 0.140 0.000 0.371 151 H C -1.855 173.554 175.328 0.135 0.000 1.190 151 H CA 0.046 56.197 56.048 0.173 0.000 1.138 151 H CB 1.620 31.440 29.762 0.097 0.000 1.816 151 H HN -0.136 8.448 8.280 0.508 0.000 0.551 152 H N 0.000 118.668 119.070 -0.670 0.000 2.539 152 H HA 0.000 4.235 4.556 -0.535 0.000 0.296 152 H CA 0.000 55.644 56.048 -0.673 0.000 1.023 152 H CB 0.000 29.241 29.762 -0.868 0.000 1.292 152 H HN 0.000 7.595 8.280 -1.142 0.000 0.496