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 1hzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDTLRPVPF ASEMAISKTV AWLNEQLELG NERLLLMDCR PQELYESSHI DATA SEQUENCE ESAINVAIPG IMLRRLQKGN LPVRALFTRG EDRDRFTRRC GTDTVVLYDE DATA SEQUENCE SSSDWNENTG GESLLGLLLK KLKDEGCRAF YLEGGFSKFQ AEFSLHCETN DATA SEQUENCE LDGS 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 4.554 4.480 0.124 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 I N 0.247 120.874 120.570 0.095 0.000 2.498 2 I HA 0.384 4.584 4.170 0.051 0.000 0.290 2 I C -1.477 174.676 176.117 0.061 0.000 1.032 2 I CA -0.520 60.823 61.300 0.071 0.000 1.073 2 I CB 1.530 39.575 38.000 0.075 0.000 1.251 2 I HN 0.104 8.384 8.210 0.117 0.000 0.426 3 D N 9.663 130.085 120.400 0.037 0.000 2.416 3 D HA 0.087 4.750 4.640 0.039 0.000 0.240 3 D C -0.455 175.862 176.300 0.028 0.000 1.250 3 D CA 0.431 54.449 54.000 0.031 0.000 0.967 3 D CB -0.362 40.449 40.800 0.018 0.000 1.059 3 D HN 0.236 8.622 8.370 0.027 0.000 0.512 4 T N -0.070 114.515 114.554 0.051 0.000 4.131 4 T HA -0.518 3.889 4.350 0.096 0.000 0.347 4 T C -0.793 173.897 174.700 -0.016 0.000 0.755 4 T CA 0.413 62.541 62.100 0.046 0.000 1.936 4 T CB -1.981 66.908 68.868 0.035 0.000 1.861 4 T HN 0.155 8.438 8.240 0.072 0.000 0.863 5 L N -6.176 115.038 121.223 -0.015 0.000 3.760 5 L HA -0.426 4.019 4.340 -0.032 -0.124 0.604 5 L C -0.880 175.938 176.870 -0.086 0.000 1.108 5 L CA 0.556 55.349 54.840 -0.078 0.000 0.941 5 L CB -1.203 40.719 42.059 -0.228 0.000 1.244 5 L HN -0.500 7.755 8.230 0.042 0.000 0.789 6 R N 1.468 121.938 120.500 -0.049 0.000 2.146 6 R HA 0.183 4.487 4.340 -0.060 0.000 0.206 6 R C -1.514 174.751 176.300 -0.059 0.000 1.049 6 R CA 0.314 56.384 56.100 -0.050 0.000 1.029 6 R CB 0.093 30.375 30.300 -0.029 0.000 0.949 6 R HN 0.343 8.598 8.270 -0.025 0.000 0.471 7 P HA -0.058 4.322 4.420 -0.065 0.000 0.286 7 P C -1.083 176.161 177.300 -0.095 0.000 1.278 7 P CA -0.037 63.019 63.100 -0.073 0.000 0.785 7 P CB 0.307 31.962 31.700 -0.076 0.000 1.269 8 V N -4.716 115.128 119.914 -0.116 0.000 2.743 8 V HA 0.091 4.150 4.120 -0.101 0.000 0.237 8 V C -1.841 174.162 176.094 -0.151 0.000 1.113 8 V CA 0.946 63.175 62.300 -0.118 0.000 1.141 8 V CB -1.022 30.738 31.823 -0.105 0.000 0.873 8 V HN -0.080 8.034 8.190 -0.126 0.000 0.486 9 P HA -0.119 4.135 4.420 -0.276 0.000 0.302 9 P C -1.137 175.979 177.300 -0.307 0.000 1.301 9 P CA 0.076 62.938 63.100 -0.396 0.000 0.770 9 P CB 0.195 31.426 31.700 -0.782 0.000 1.458 10 F N -6.369 113.597 119.950 0.027 0.000 2.646 10 F HA -0.353 4.199 4.527 0.040 0.000 0.321 10 F C 0.989 176.793 175.800 0.006 0.000 1.241 10 F CA 0.169 58.187 58.000 0.030 0.000 1.365 10 F CB -0.333 38.695 39.000 0.047 0.000 1.143 10 F HN -0.391 7.126 8.300 -1.304 0.000 0.601 11 A N -4.911 118.050 122.820 0.235 0.000 2.816 11 A HA -0.321 4.064 4.320 0.108 0.000 0.270 11 A C -1.013 176.580 177.584 0.016 0.000 1.413 11 A CA 1.388 53.511 52.037 0.143 0.000 0.866 11 A CB -0.804 18.345 19.000 0.249 0.000 1.032 11 A HN 0.629 8.919 8.150 0.233 0.000 0.642 12 S N -6.215 109.449 115.700 -0.061 0.000 2.795 12 S HA 0.040 4.407 4.470 -0.172 0.000 0.230 12 S C -1.537 172.963 174.600 -0.167 0.000 0.749 12 S CA 0.124 58.245 58.200 -0.131 0.000 1.066 12 S CB 1.113 64.252 63.200 -0.101 0.000 1.466 12 S HN -0.519 7.723 8.310 -0.032 0.049 0.502 13 E N 1.047 121.125 120.200 -0.202 0.000 2.968 13 E HA 0.124 4.348 4.350 -0.211 0.000 0.202 13 E C -1.983 174.331 176.600 -0.476 0.000 0.979 13 E CA 0.185 56.434 56.400 -0.252 0.000 1.192 13 E CB 1.248 30.904 29.700 -0.074 0.000 1.059 13 E HN 0.167 8.407 8.360 -0.199 0.000 0.470 14 M N -0.389 118.913 119.600 -0.496 0.000 2.044 14 M HA 0.215 4.386 4.480 -0.514 0.000 0.333 14 M C -1.211 174.762 176.300 -0.544 0.000 1.004 14 M CA -0.989 53.971 55.300 -0.566 0.000 0.954 14 M CB 0.294 32.474 32.600 -0.701 0.000 1.468 14 M HN -0.540 7.461 8.290 -0.481 0.000 0.414 15 A N 4.852 127.438 122.820 -0.389 0.000 2.265 15 A HA 0.099 4.244 4.320 -0.292 0.000 0.226 15 A C 0.197 177.604 177.584 -0.295 0.000 1.937 15 A CA 1.274 53.129 52.037 -0.303 0.000 0.771 15 A CB 0.676 19.528 19.000 -0.246 0.000 1.421 15 A HN 0.264 8.174 8.150 -0.400 0.000 0.570 16 I N -8.188 112.143 120.570 -0.399 0.000 3.172 16 I HA 0.066 3.886 4.170 -0.584 0.000 0.278 16 I C -0.951 174.530 176.117 -1.060 0.000 1.174 16 I CA 0.772 61.687 61.300 -0.641 0.000 1.445 16 I CB 1.250 38.912 38.000 -0.564 0.000 1.175 16 I HN -0.282 7.709 8.210 -0.366 0.000 0.447 17 S N -1.606 113.616 115.700 -0.796 0.000 2.828 17 S HA 0.182 4.559 4.470 -0.486 -0.199 0.149 17 S C -1.101 173.339 174.600 -0.266 0.000 0.924 17 S CA -0.244 57.544 58.200 -0.687 0.000 1.044 17 S CB 0.496 62.846 63.200 -1.417 0.000 1.595 17 S HN -0.572 7.394 8.310 -0.574 0.000 0.454 18 K N 1.108 121.382 120.400 -0.209 0.000 2.267 18 K HA 0.361 4.639 4.320 -0.069 0.000 0.213 18 K C -0.801 175.782 176.600 -0.028 0.000 1.060 18 K CA 0.427 56.577 56.287 -0.229 0.000 0.935 18 K CB 1.965 34.002 32.500 -0.772 0.000 1.096 18 K HN 0.089 8.218 8.250 -0.201 0.000 0.468 19 T N -6.444 108.072 114.554 -0.065 0.000 2.676 19 T HA 0.064 4.456 4.350 0.070 0.000 0.299 19 T C -2.185 172.414 174.700 -0.168 0.000 1.657 19 T CA -0.919 61.183 62.100 0.003 0.000 0.985 19 T CB 1.128 70.083 68.868 0.145 0.000 1.926 19 T HN -0.642 7.522 8.240 -0.126 0.000 0.456 20 V N 0.304 119.947 119.914 -0.451 0.000 2.443 20 V HA 0.077 3.772 4.120 -0.708 0.000 0.293 20 V C -1.985 173.588 176.094 -0.869 0.000 1.021 20 V CA -0.322 61.392 62.300 -0.977 0.000 0.848 20 V CB 1.780 32.523 31.823 -1.800 0.000 0.998 20 V HN 0.301 8.317 8.190 -0.290 0.000 0.424 21 A N 8.015 130.271 122.820 -0.939 0.000 2.606 21 A HA 0.301 4.253 4.320 -0.613 0.000 0.293 21 A C -1.588 175.654 177.584 -0.570 0.000 1.082 21 A CA -0.466 51.184 52.037 -0.644 0.000 0.685 21 A CB 2.871 21.797 19.000 -0.124 0.000 1.284 21 A HN 0.056 7.665 8.150 -0.902 0.000 0.408 22 W N -2.309 119.094 121.300 0.172 0.000 0.359 22 W HA 0.068 4.814 4.660 0.142 0.000 0.300 22 W C -2.333 174.260 176.519 0.123 0.000 0.643 22 W CA -1.953 55.478 57.345 0.143 0.000 0.892 22 W CB -1.667 27.873 29.460 0.133 0.000 0.902 22 W HN 0.243 8.405 8.180 -0.031 0.000 0.500 23 L N -2.572 118.851 121.223 0.332 0.000 0.597 23 L HA -0.532 3.889 4.340 0.135 0.000 0.356 23 L C 0.085 177.113 176.870 0.263 0.000 1.000 23 L CA 0.894 55.874 54.840 0.232 0.000 1.223 23 L CB 0.985 43.168 42.059 0.207 0.000 0.012 23 L HN -0.526 7.849 8.230 0.242 0.000 0.096 24 N N 0.485 119.280 118.700 0.159 0.000 2.334 24 N HA -0.328 4.515 4.740 0.172 0.000 0.187 24 N C 1.671 177.264 175.510 0.138 0.000 1.016 24 N CA 2.758 55.894 53.050 0.143 0.000 0.879 24 N CB -0.101 38.436 38.487 0.082 0.000 0.965 24 N HN 0.330 8.775 8.380 0.109 0.000 0.438 25 E N -0.884 119.393 120.200 0.129 0.000 2.021 25 E HA -0.384 4.001 4.350 0.058 0.000 0.200 25 E C 2.283 178.912 176.600 0.049 0.000 1.015 25 E CA 3.944 60.394 56.400 0.082 0.000 0.824 25 E CB -0.304 29.444 29.700 0.080 0.000 0.762 25 E HN 0.200 8.599 8.360 0.141 0.045 0.454 26 Q N -0.945 118.887 119.800 0.053 0.000 2.020 26 Q HA -0.271 3.930 4.340 -0.231 0.000 0.202 26 Q C 2.763 178.686 176.000 -0.127 0.000 0.982 26 Q CA 3.245 58.925 55.803 -0.205 0.000 0.838 26 Q CB -0.017 28.342 28.738 -0.632 0.000 0.899 26 Q HN -0.652 7.712 8.270 0.157 0.000 0.423 27 L N -2.778 118.596 121.223 0.251 0.000 2.197 27 L HA -0.385 4.262 4.340 0.511 0.000 0.215 27 L C 1.662 178.627 176.870 0.158 0.000 1.095 27 L CA 3.202 58.263 54.840 0.368 0.000 0.764 27 L CB -0.112 42.203 42.059 0.427 0.000 0.897 27 L HN -0.490 8.041 8.230 0.501 0.000 0.436 28 E N -2.241 118.013 120.200 0.090 0.000 2.127 28 E HA -0.205 4.179 4.350 0.058 0.000 0.191 28 E C 1.623 178.223 176.600 0.001 0.000 0.964 28 E CA 1.578 58.006 56.400 0.047 0.000 0.832 28 E CB 0.561 30.288 29.700 0.044 0.000 0.790 28 E HN -0.513 7.748 8.360 0.094 0.155 0.465 29 L N -1.100 120.103 121.223 -0.034 0.000 1.950 29 L HA -0.325 3.986 4.340 -0.049 0.000 0.233 29 L C 1.356 178.181 176.870 -0.074 0.000 1.090 29 L CA 2.196 56.995 54.840 -0.068 0.000 0.809 29 L CB 0.030 42.017 42.059 -0.120 0.000 0.905 29 L HN 0.037 8.073 8.230 -0.030 0.176 0.439 30 G N -2.272 106.460 108.800 -0.114 0.000 2.386 30 G HA2 -0.437 3.386 3.960 -0.135 0.000 0.295 30 G HA3 -0.437 3.514 3.960 -0.068 -0.032 0.295 30 G C -1.120 173.729 174.900 -0.084 0.000 0.979 30 G CA 0.620 45.659 45.100 -0.100 0.000 1.193 30 G HN 0.146 8.704 8.290 -0.167 -0.367 0.508 31 N N 0.145 118.787 118.700 -0.096 0.000 3.174 31 N HA 0.177 4.875 4.740 -0.069 0.000 0.286 31 N C -1.464 173.996 175.510 -0.083 0.000 1.151 31 N CA 0.576 53.580 53.050 -0.077 0.000 1.386 31 N CB 2.142 40.591 38.487 -0.063 0.000 0.951 31 N HN -0.039 8.269 8.380 -0.120 0.000 1.170 32 E N -2.023 118.126 120.200 -0.085 0.000 3.191 32 E HA 0.122 4.419 4.350 -0.087 0.000 0.192 32 E C -0.967 175.578 176.600 -0.092 0.000 0.972 32 E CA -0.226 56.124 56.400 -0.083 0.000 1.266 32 E CB 0.057 29.718 29.700 -0.065 0.000 1.076 32 E HN 0.141 8.451 8.360 -0.083 0.000 0.462 33 R N -2.527 117.900 120.500 -0.121 0.000 2.476 33 R HA 0.240 4.519 4.340 -0.102 0.000 0.276 33 R C -1.783 174.403 176.300 -0.191 0.000 0.941 33 R CA -0.654 55.365 56.100 -0.135 0.000 1.088 33 R CB 0.200 30.418 30.300 -0.138 0.000 1.216 33 R HN 0.174 8.363 8.270 -0.134 0.000 0.533 34 L N -4.921 116.180 121.223 -0.204 0.000 3.079 34 L HA 0.090 4.391 4.340 -0.180 -0.069 0.278 34 L C -2.279 174.485 176.870 -0.177 0.000 1.026 34 L CA -0.289 54.404 54.840 -0.245 0.000 0.963 34 L CB 3.522 45.278 42.059 -0.505 0.000 1.526 34 L HN -0.790 7.337 8.230 -0.171 0.000 0.397 35 L N 1.451 122.592 121.223 -0.135 0.000 2.620 35 L HA 0.348 4.779 4.340 -0.083 -0.140 0.261 35 L C -2.325 174.529 176.870 -0.026 0.000 0.978 35 L CA -0.128 54.674 54.840 -0.063 0.000 0.897 35 L CB 2.995 45.048 42.059 -0.010 0.000 1.207 35 L HN 0.605 8.749 8.230 -0.142 0.000 0.425 36 L N 4.414 125.608 121.223 -0.047 0.000 2.488 36 L HA 0.806 5.322 4.340 -0.007 -0.180 0.249 36 L C 0.001 176.831 176.870 -0.067 0.000 1.151 36 L CA -1.386 53.435 54.840 -0.032 0.000 0.806 36 L CB 1.802 43.843 42.059 -0.029 0.000 1.261 36 L HN 0.412 8.483 8.230 -0.076 0.114 0.484 37 M N -0.365 119.165 119.600 -0.118 0.000 2.098 37 M HA 0.166 4.614 4.480 -0.185 -0.079 0.265 37 M C -2.680 173.389 176.300 -0.384 0.000 0.940 37 M CA -0.507 54.672 55.300 -0.201 0.000 1.007 37 M CB 1.995 34.462 32.600 -0.222 0.000 1.823 37 M HN 0.056 8.288 8.290 -0.098 0.000 0.453 38 D N -0.611 119.489 120.400 -0.500 0.000 2.722 38 D HA 0.211 4.057 4.640 -1.324 0.000 0.231 38 D C -1.689 174.359 176.300 -0.420 0.000 1.218 38 D CA -0.403 52.953 54.000 -1.074 0.000 0.753 38 D CB 3.511 43.296 40.800 -1.692 0.000 1.471 38 D HN -0.205 7.976 8.370 -0.315 0.000 0.455 39 C N -0.242 118.965 119.300 -0.154 0.000 0.168 39 C HA -0.526 4.023 4.460 0.147 0.000 0.017 39 C C -1.599 173.400 174.990 0.015 0.000 0.171 39 C CA 2.122 61.165 59.018 0.042 0.000 0.499 39 C CB 1.013 28.781 27.740 0.046 0.000 3.212 39 C HN 0.722 8.962 8.230 0.018 0.000 1.118 40 R N -2.464 118.052 120.500 0.027 0.000 2.113 40 R HA 0.044 4.468 4.340 -0.003 -0.086 0.031 40 R C -1.505 174.810 176.300 0.025 0.000 0.819 40 R CA 1.397 57.506 56.100 0.015 0.000 3.350 40 R CB -1.316 28.993 30.300 0.015 0.000 0.923 40 R HN 0.214 8.512 8.270 0.045 0.000 0.559 41 P HA -0.146 4.293 4.420 0.032 0.000 0.210 41 P C 0.171 177.501 177.300 0.050 0.000 1.189 41 P CA 2.273 65.397 63.100 0.041 0.000 0.920 41 P CB -0.025 31.702 31.700 0.045 0.000 0.782 42 Q N -2.232 117.611 119.800 0.071 0.000 2.399 42 Q HA 0.177 4.573 4.340 0.092 0.000 0.307 42 Q C 0.840 176.900 176.000 0.100 0.000 0.933 42 Q CA -1.176 54.689 55.803 0.103 0.000 0.995 42 Q CB -0.671 28.157 28.738 0.149 0.000 1.191 42 Q HN 0.320 8.633 8.270 0.072 0.000 0.426 43 E N -0.359 119.875 120.200 0.056 0.000 2.236 43 E HA -0.376 4.270 4.350 0.028 -0.280 0.205 43 E C 0.544 177.165 176.600 0.034 0.000 1.028 43 E CA 2.930 59.349 56.400 0.032 0.000 0.827 43 E CB -0.793 28.910 29.700 0.005 0.000 0.735 43 E HN -0.383 7.898 8.360 0.045 0.106 0.470 44 L N -0.215 121.031 121.223 0.039 0.000 2.007 44 L HA -0.289 4.044 4.340 -0.013 0.000 0.205 44 L C 2.205 179.107 176.870 0.052 0.000 1.073 44 L CA 3.084 57.929 54.840 0.008 0.000 0.744 44 L CB -0.601 41.437 42.059 -0.035 0.000 0.898 44 L HN -0.401 7.815 8.230 0.044 0.040 0.435 45 Y N -0.396 119.916 120.300 0.020 0.000 2.089 45 Y HA -0.301 4.268 4.550 0.030 0.000 0.282 45 Y C 2.603 178.542 175.900 0.065 0.000 1.139 45 Y CA 1.890 60.012 58.100 0.036 0.000 1.123 45 Y CB -0.347 38.136 38.460 0.038 0.000 0.980 45 Y HN -0.691 7.703 8.280 0.190 0.000 0.493 46 E N -2.610 117.754 120.200 0.274 0.000 2.130 46 E HA -0.493 4.034 4.350 0.295 0.000 0.196 46 E C 2.245 178.957 176.600 0.186 0.000 0.998 46 E CA 3.067 59.617 56.400 0.251 0.000 0.806 46 E CB -1.073 28.739 29.700 0.187 0.000 0.738 46 E HN 0.151 8.663 8.360 0.252 0.000 0.459 47 S N -0.930 114.812 115.700 0.070 0.000 2.382 47 S HA -0.268 4.126 4.470 -0.128 0.000 0.228 47 S C 2.037 176.610 174.600 -0.045 0.000 1.027 47 S CA 3.129 61.303 58.200 -0.044 0.000 0.991 47 S CB -0.416 62.764 63.200 -0.035 0.000 0.823 47 S HN -0.453 7.801 8.310 0.089 0.110 0.469 48 S N 2.307 118.046 115.700 0.065 0.000 2.374 48 S HA -0.336 4.160 4.470 0.043 0.000 0.227 48 S C 1.008 175.681 174.600 0.121 0.000 1.037 48 S CA 2.905 61.163 58.200 0.097 0.000 1.024 48 S CB -0.039 63.273 63.200 0.187 0.000 0.861 48 S HN -0.121 8.127 8.310 0.115 0.130 0.456 49 H N -0.493 118.664 119.070 0.145 0.000 2.466 49 H HA -0.268 4.354 4.556 0.111 0.000 0.297 49 H C -0.394 175.049 175.328 0.191 0.000 1.113 49 H CA 2.020 58.151 56.048 0.138 0.000 1.273 49 H CB 0.067 29.905 29.762 0.127 0.000 1.371 49 H HN -0.497 7.841 8.280 0.268 0.104 0.528 50 I N -4.200 116.199 120.570 -0.286 0.000 3.722 50 I HA 0.074 4.367 4.170 0.205 0.000 0.285 50 I C -1.156 174.947 176.117 -0.022 0.000 1.140 50 I CA -2.511 58.740 61.300 -0.082 0.000 1.178 50 I CB 2.780 40.636 38.000 -0.241 0.000 1.359 50 I HN -0.458 7.375 8.210 -0.332 0.178 0.456 51 E N -0.562 119.633 120.200 -0.008 0.000 2.004 51 E HA -0.124 4.183 4.350 -0.071 0.000 0.194 51 E C -0.380 176.154 176.600 -0.109 0.000 0.981 51 E CA 2.784 59.123 56.400 -0.100 0.000 0.842 51 E CB 0.366 29.908 29.700 -0.264 0.000 0.796 51 E HN -0.178 8.227 8.360 0.075 0.000 0.477 52 S N -1.949 113.674 115.700 -0.127 0.000 2.389 52 S HA 0.168 4.583 4.470 -0.091 0.000 0.201 52 S C -1.097 173.445 174.600 -0.098 0.000 1.422 52 S CA -1.666 56.471 58.200 -0.104 0.000 1.216 52 S CB -0.709 62.430 63.200 -0.102 0.000 1.130 52 S HN -0.345 7.876 8.310 -0.149 0.000 0.465 53 A N 6.507 129.261 122.820 -0.110 0.000 2.425 53 A HA -0.037 4.209 4.320 -0.119 0.003 0.242 53 A C -1.248 176.283 177.584 -0.088 0.000 1.077 53 A CA 0.530 52.497 52.037 -0.117 0.000 0.781 53 A CB 0.815 19.730 19.000 -0.141 0.000 1.020 53 A HN -0.591 7.488 8.150 -0.118 0.000 0.494 54 I N -0.577 119.934 120.570 -0.099 0.000 2.607 54 I HA -0.002 4.137 4.170 -0.052 0.000 0.305 54 I C -0.601 175.460 176.117 -0.093 0.000 0.995 54 I CA -1.338 59.917 61.300 -0.075 0.000 1.148 54 I CB 3.025 40.995 38.000 -0.050 0.000 1.323 54 I HN 0.126 8.178 8.210 -0.130 0.081 0.461 55 N N 4.516 123.178 118.700 -0.063 0.000 2.498 55 N HA -0.108 4.603 4.740 -0.049 0.000 0.277 55 N C -0.334 175.130 175.510 -0.078 0.000 1.208 55 N CA 0.398 53.415 53.050 -0.054 0.000 1.029 55 N CB -0.544 37.926 38.487 -0.029 0.000 1.403 55 N HN 0.295 8.648 8.380 -0.046 0.000 0.500 56 V N 1.192 121.047 119.914 -0.098 0.000 2.743 56 V HA 0.180 4.320 4.120 -0.176 -0.127 0.301 56 V C -0.452 175.613 176.094 -0.047 0.000 1.057 56 V CA -1.379 60.848 62.300 -0.122 0.000 1.006 56 V CB 1.508 33.246 31.823 -0.141 0.000 1.024 56 V HN -0.381 7.752 8.190 -0.094 0.000 0.473 57 A N 5.237 128.027 122.820 -0.051 0.000 2.582 57 A HA 0.347 4.669 4.320 0.002 0.000 0.336 57 A C -1.258 176.335 177.584 0.015 0.000 1.445 57 A CA -1.239 50.792 52.037 -0.009 0.000 0.997 57 A CB -0.828 18.166 19.000 -0.009 0.000 1.148 57 A HN 0.154 8.547 8.150 -0.098 -0.302 0.514 58 I N 0.504 121.096 120.570 0.037 0.000 3.237 58 I HA 0.742 5.080 4.170 0.031 -0.149 0.308 58 I C -0.893 175.242 176.117 0.029 0.000 1.093 58 I CA -3.811 57.514 61.300 0.041 0.000 1.001 58 I CB -0.937 37.103 38.000 0.066 0.000 1.245 58 I HN -0.623 7.613 8.210 0.043 0.000 0.485 59 P HA -0.057 4.370 4.420 0.012 0.000 0.210 59 P C -0.068 177.242 177.300 0.017 0.000 1.192 59 P CA 1.840 64.948 63.100 0.012 0.000 0.913 59 P CB 0.288 31.988 31.700 0.002 0.000 0.774 60 G N -4.359 104.450 108.800 0.016 0.000 4.637 60 G HA2 0.155 4.130 3.960 0.026 0.000 0.294 60 G HA3 0.155 4.123 3.960 0.014 0.000 0.294 60 G C -1.614 173.309 174.900 0.039 0.000 1.215 60 G CA -0.529 44.584 45.100 0.023 0.000 0.943 60 G HN -0.259 8.036 8.290 0.009 0.000 0.572 61 I N -2.588 118.021 120.570 0.064 0.000 6.063 61 I HA -0.495 3.783 4.170 0.180 0.000 0.126 61 I C -0.650 175.510 176.117 0.072 0.000 1.820 61 I CA 0.876 62.251 61.300 0.125 0.000 2.040 61 I CB -2.139 35.942 38.000 0.135 0.000 3.431 61 I HN 0.147 8.334 8.210 0.058 0.058 0.170 62 M N -3.651 115.944 119.600 -0.008 0.000 2.427 62 M HA -0.373 4.050 4.480 -0.094 0.000 0.204 62 M C -0.639 175.612 176.300 -0.081 0.000 0.413 62 M CA 0.823 56.057 55.300 -0.111 0.000 0.507 62 M CB -2.185 30.209 32.600 -0.344 0.000 1.823 62 M HN 0.032 8.331 8.290 0.014 0.000 0.859 63 L N -6.436 114.767 121.223 -0.034 0.000 4.351 63 L HA -0.394 3.937 4.340 -0.015 0.000 0.410 63 L C -0.619 176.247 176.870 -0.007 0.000 1.150 63 L CA 0.988 55.814 54.840 -0.024 0.000 0.961 63 L CB -2.229 39.805 42.059 -0.041 0.000 2.130 63 L HN 0.006 8.154 8.230 -0.019 0.071 0.787 64 R N -2.735 117.776 120.500 0.018 0.000 3.225 64 R HA -0.424 4.045 4.340 0.085 -0.078 0.245 64 R C -1.265 175.060 176.300 0.041 0.000 0.928 64 R CA 1.375 57.504 56.100 0.048 0.000 0.632 64 R CB -1.523 28.800 30.300 0.038 0.000 1.038 64 R HN -0.075 8.022 8.270 0.023 0.187 0.461 65 R N -2.763 117.754 120.500 0.029 0.000 5.208 65 R HA -0.049 4.572 4.340 0.068 -0.240 0.288 65 R C -2.692 173.592 176.300 -0.026 0.000 0.911 65 R CA -0.594 55.521 56.100 0.025 0.000 1.439 65 R CB 0.750 31.056 30.300 0.010 0.000 1.266 65 R HN -0.716 7.560 8.270 0.008 -0.001 0.620 66 L N 8.106 129.329 121.223 0.002 0.000 2.597 66 L HA -0.101 4.139 4.340 -0.165 0.000 0.261 66 L C -2.207 174.650 176.870 -0.023 0.000 1.389 66 L CA 0.881 55.696 54.840 -0.041 0.000 1.203 66 L CB -1.159 40.952 42.059 0.087 0.000 1.401 66 L HN 0.219 8.494 8.230 0.074 0.000 0.443 67 Q N 3.290 123.053 119.800 -0.062 0.000 3.025 67 Q HA 0.219 4.693 4.340 -0.047 -0.163 0.216 67 Q C -1.606 174.352 176.000 -0.070 0.000 0.828 67 Q CA -0.399 55.364 55.803 -0.067 0.000 0.806 67 Q CB 0.572 29.244 28.738 -0.110 0.000 1.423 67 Q HN 0.427 8.609 8.270 -0.082 0.039 0.455 68 K N -1.400 118.961 120.400 -0.064 0.000 2.602 68 K HA -0.026 4.257 4.320 -0.063 0.000 0.197 68 K C -0.357 176.197 176.600 -0.076 0.000 2.527 68 K CA 0.612 56.858 56.287 -0.069 0.000 1.397 68 K CB 0.430 32.884 32.500 -0.076 0.000 2.793 68 K HN 0.737 9.418 8.250 -0.053 -0.462 0.447 69 G N 3.288 112.035 108.800 -0.088 0.000 2.381 69 G HA2 -0.372 3.511 3.960 -0.141 0.000 0.281 69 G HA3 -0.372 3.593 3.960 -0.114 -0.072 0.281 69 G C -0.589 174.228 174.900 -0.138 0.000 0.984 69 G CA 0.728 45.755 45.100 -0.122 0.000 1.339 69 G HN -0.459 7.985 8.290 -0.088 -0.206 0.485 70 N N -0.207 118.412 118.700 -0.135 0.000 2.056 70 N HA -0.086 4.624 4.740 -0.128 -0.047 0.291 70 N C -0.705 174.743 175.510 -0.103 0.000 1.096 70 N CA 0.243 53.224 53.050 -0.115 0.000 0.725 70 N CB 1.267 39.703 38.487 -0.086 0.000 1.802 70 N HN 0.244 8.544 8.380 -0.133 0.000 0.682 71 L N 3.396 124.560 121.223 -0.097 0.000 2.667 71 L HA -0.130 4.174 4.340 -0.060 0.000 0.296 71 L C -1.742 175.090 176.870 -0.063 0.000 1.252 71 L CA 0.147 54.943 54.840 -0.073 0.000 0.891 71 L CB -0.953 41.060 42.059 -0.076 0.000 1.141 71 L HN -0.475 7.692 8.230 -0.106 0.000 0.501 72 P HA -0.096 4.303 4.420 -0.034 0.000 0.267 72 P C -1.217 176.075 177.300 -0.014 0.000 1.201 72 P CA 0.034 63.118 63.100 -0.026 0.000 0.775 72 P CB 0.329 32.022 31.700 -0.011 0.000 0.854 73 V N -3.139 116.770 119.914 -0.009 0.000 2.814 73 V HA -0.287 3.982 4.120 0.013 -0.142 0.307 73 V C 0.763 176.880 176.094 0.039 0.000 1.089 73 V CA 0.097 62.406 62.300 0.014 0.000 1.212 73 V CB -0.520 31.313 31.823 0.015 0.000 0.912 73 V HN 0.024 8.205 8.190 -0.015 0.000 0.497 74 R N -3.034 117.506 120.500 0.067 0.000 3.722 74 R HA -0.534 3.929 4.340 0.130 -0.045 0.284 74 R C 0.479 176.843 176.300 0.107 0.000 1.165 74 R CA 1.402 57.561 56.100 0.098 0.000 0.779 74 R CB -3.697 26.646 30.300 0.071 0.000 1.179 74 R HN -0.050 8.164 8.270 0.076 0.102 0.491 75 A N -2.669 120.197 122.820 0.076 0.000 1.971 75 A HA -0.280 4.061 4.320 0.036 0.000 0.222 75 A C -0.547 177.074 177.584 0.061 0.000 1.182 75 A CA 2.633 54.700 52.037 0.050 0.000 0.649 75 A CB 0.412 19.425 19.000 0.023 0.000 0.818 75 A HN -0.093 8.057 8.150 0.065 0.040 0.458 76 L N -9.377 111.901 121.223 0.091 0.000 2.490 76 L HA 0.595 5.122 4.340 0.009 -0.182 0.256 76 L C -1.447 175.397 176.870 -0.044 0.000 1.089 76 L CA -0.432 54.418 54.840 0.016 0.000 0.916 76 L CB -0.717 41.339 42.059 -0.005 0.000 1.188 76 L HN -0.276 8.371 8.230 0.142 -0.331 0.476 77 F N -0.097 119.837 119.950 -0.026 0.000 1.841 77 F HA 0.017 4.521 4.527 -0.061 -0.014 0.238 77 F C -0.727 175.057 175.800 -0.027 0.000 1.275 77 F CA 0.579 58.549 58.000 -0.050 0.000 1.217 77 F CB 0.773 39.724 39.000 -0.081 0.000 2.077 77 F HN -0.831 7.488 8.300 0.101 0.042 0.108 78 T N 0.816 115.511 114.554 0.235 0.000 3.738 78 T HA -0.134 4.290 4.350 0.123 0.000 0.231 78 T C 0.289 175.038 174.700 0.083 0.000 0.967 78 T CA 2.015 64.189 62.100 0.123 0.000 1.227 78 T CB -1.154 67.761 68.868 0.079 0.000 1.136 78 T HN 0.032 8.430 8.240 0.264 0.000 0.807 79 R N 3.974 124.517 120.500 0.073 0.000 3.578 79 R HA 0.227 4.592 4.340 0.042 0.000 0.131 79 R C 0.003 176.327 176.300 0.039 0.000 0.722 79 R CA 0.398 56.525 56.100 0.045 0.000 1.328 79 R CB 2.562 32.882 30.300 0.032 0.000 1.650 79 R HN 0.517 8.810 8.270 0.086 0.030 0.485 80 G N -1.094 107.730 108.800 0.041 0.000 3.714 80 G HA2 -0.214 3.775 3.960 0.049 0.000 0.146 80 G HA3 -0.214 3.765 3.960 0.031 0.000 0.146 80 G C -1.246 173.672 174.900 0.032 0.000 2.286 80 G CA 0.344 45.467 45.100 0.039 0.000 1.218 80 G HN -0.665 7.651 8.290 0.043 0.000 0.362 81 E N 3.017 123.226 120.200 0.016 0.000 2.114 81 E HA -0.346 4.012 4.350 0.013 0.000 0.199 81 E C 1.175 177.773 176.600 -0.002 0.000 1.008 81 E CA 3.242 59.646 56.400 0.007 0.000 0.810 81 E CB -0.281 29.418 29.700 -0.002 0.000 0.739 81 E HN 0.404 8.773 8.360 0.014 0.000 0.456 82 D N -2.115 118.267 120.400 -0.030 0.000 2.120 82 D HA -0.379 4.375 4.640 -0.116 -0.184 0.191 82 D C 2.552 178.846 176.300 -0.010 0.000 0.994 82 D CA 3.172 57.115 54.000 -0.096 0.000 0.838 82 D CB -0.797 39.873 40.800 -0.217 0.000 0.976 82 D HN 0.211 8.559 8.370 -0.026 0.006 0.447 83 R N -1.038 119.500 120.500 0.062 0.000 2.159 83 R HA -0.357 4.154 4.340 0.285 0.000 0.237 83 R C 1.784 178.195 176.300 0.184 0.000 1.131 83 R CA 2.483 58.698 56.100 0.192 0.000 0.982 83 R CB -0.537 29.872 30.300 0.183 0.000 0.868 83 R HN -0.024 8.276 8.270 0.051 0.000 0.453 84 D N -0.454 120.003 120.400 0.095 0.000 2.077 84 D HA -0.289 4.386 4.640 0.059 0.000 0.193 84 D C 2.389 178.719 176.300 0.050 0.000 0.989 84 D CA 3.615 57.651 54.000 0.060 0.000 0.831 84 D CB 0.091 40.910 40.800 0.032 0.000 0.979 84 D HN -0.256 8.002 8.370 0.068 0.152 0.449 85 R N -1.376 119.150 120.500 0.043 0.000 2.096 85 R HA -0.253 4.086 4.340 -0.000 0.000 0.235 85 R C 2.328 178.655 176.300 0.045 0.000 1.127 85 R CA 2.484 58.598 56.100 0.023 0.000 0.968 85 R CB -0.289 30.015 30.300 0.006 0.000 0.861 85 R HN -0.463 7.828 8.270 0.035 0.000 0.440 86 F N 0.662 120.587 119.950 -0.043 0.000 2.014 86 F HA -0.333 4.171 4.527 -0.038 0.000 0.295 86 F C 1.971 177.769 175.800 -0.004 0.000 1.145 86 F CA 3.246 61.231 58.000 -0.025 0.000 1.178 86 F CB -0.193 38.805 39.000 -0.003 0.000 0.972 86 F HN -0.217 8.213 8.300 0.217 0.000 0.476 87 T N -0.766 113.707 114.554 -0.136 0.000 2.869 87 T HA -0.396 3.635 4.350 -0.530 0.000 0.270 87 T C 2.101 176.678 174.700 -0.206 0.000 1.082 87 T CA 3.340 65.294 62.100 -0.243 0.000 1.123 87 T CB -0.433 68.448 68.868 0.022 0.000 0.856 87 T HN 0.005 8.318 8.240 0.294 0.104 0.499 88 R N -0.024 120.399 120.500 -0.129 0.000 2.075 88 R HA -0.147 4.143 4.340 -0.084 0.000 0.226 88 R C 1.092 177.313 176.300 -0.131 0.000 1.114 88 R CA 2.545 58.586 56.100 -0.098 0.000 0.972 88 R CB 0.353 30.622 30.300 -0.052 0.000 0.869 88 R HN -0.508 7.572 8.270 -0.077 0.144 0.437 89 R N -2.625 117.778 120.500 -0.162 0.000 2.609 89 R HA 0.170 4.432 4.340 -0.130 0.000 0.326 89 R C -1.132 175.023 176.300 -0.243 0.000 1.090 89 R CA -1.357 54.649 56.100 -0.157 0.000 1.072 89 R CB -0.052 30.186 30.300 -0.103 0.000 1.330 89 R HN 0.067 8.150 8.270 -0.161 0.090 0.572 90 C N -2.001 117.064 119.300 -0.391 0.000 2.539 90 C HA 0.165 4.302 4.460 -0.538 0.000 0.392 90 C C 1.209 176.038 174.990 -0.268 0.000 1.269 90 C CA -1.176 57.522 59.018 -0.532 0.000 2.250 90 C CB 0.498 27.681 27.740 -0.927 0.000 2.584 90 C HN -0.327 7.504 8.230 -0.367 0.179 0.589 91 G N 6.036 114.727 108.800 -0.182 0.000 2.141 91 G HA2 -0.335 3.589 3.960 -0.060 0.000 0.231 91 G HA3 -0.335 3.567 3.960 -0.097 0.000 0.231 91 G C -0.195 174.660 174.900 -0.075 0.000 0.984 91 G CA 0.401 45.443 45.100 -0.096 0.000 0.660 91 G HN 0.746 8.929 8.290 -0.179 0.000 0.525 92 T N -0.263 114.240 114.554 -0.085 0.000 2.668 92 T HA -0.237 4.069 4.350 -0.074 0.000 0.262 92 T C -0.247 174.419 174.700 -0.057 0.000 1.045 92 T CA 2.118 64.173 62.100 -0.075 0.000 1.152 92 T CB 0.531 69.345 68.868 -0.091 0.000 0.864 92 T HN -0.271 7.865 8.240 -0.104 0.042 0.419 93 D N -3.180 117.194 120.400 -0.043 0.000 1.874 93 D HA 0.025 4.660 4.640 -0.008 0.000 0.411 93 D C -2.186 174.130 176.300 0.027 0.000 1.282 93 D CA 0.900 54.888 54.000 -0.020 0.000 1.161 93 D CB 1.276 42.045 40.800 -0.052 0.000 2.504 93 D HN 0.212 8.558 8.370 -0.040 0.000 0.334 94 T N 0.276 114.839 114.554 0.016 0.000 2.956 94 T HA 0.252 4.689 4.350 0.147 0.000 0.312 94 T C -2.330 172.386 174.700 0.026 0.000 1.151 94 T CA -1.120 61.038 62.100 0.097 0.000 1.024 94 T CB 3.324 72.328 68.868 0.227 0.000 1.140 94 T HN -0.715 7.498 8.240 -0.046 0.000 0.473 95 V N 5.319 125.251 119.914 0.029 0.000 2.459 95 V HA 0.743 5.139 4.120 0.018 -0.265 0.295 95 V C -1.396 174.539 176.094 -0.264 0.000 1.029 95 V CA -1.327 60.974 62.300 0.002 0.000 0.874 95 V CB 1.790 33.745 31.823 0.220 0.000 0.985 95 V HN 0.319 8.562 8.190 0.088 0.000 0.438 96 V N 6.962 126.749 119.914 -0.210 0.000 2.760 96 V HA 0.570 4.615 4.120 -0.449 -0.194 0.309 96 V C -1.659 174.410 176.094 -0.042 0.000 1.077 96 V CA -1.723 60.393 62.300 -0.307 0.000 0.910 96 V CB 3.792 35.381 31.823 -0.390 0.000 1.008 96 V HN 0.022 8.167 8.190 -0.075 0.000 0.424 97 L N 1.914 123.190 121.223 0.088 0.000 2.304 97 L HA 0.531 5.026 4.340 0.039 -0.132 0.268 97 L C 0.141 177.171 176.870 0.265 0.000 1.010 97 L CA -2.703 52.208 54.840 0.118 0.000 0.813 97 L CB 1.998 44.076 42.059 0.031 0.000 1.315 97 L HN -0.068 8.279 8.230 0.195 0.000 0.445 98 Y N -1.664 118.683 120.300 0.079 0.000 2.557 98 Y HA 0.269 4.922 4.550 0.172 0.000 0.352 98 Y C -1.502 174.488 175.900 0.151 0.000 0.918 98 Y CA -3.106 55.077 58.100 0.138 0.000 1.232 98 Y CB -0.649 37.898 38.460 0.146 0.000 1.235 98 Y HN -0.251 8.336 8.280 0.511 0.000 0.596 99 D N 1.126 121.696 120.400 0.283 0.000 2.277 99 D HA -0.100 4.552 4.640 0.020 0.000 0.208 99 D C 0.064 176.479 176.300 0.192 0.000 0.962 99 D CA 0.821 54.937 54.000 0.193 0.000 0.865 99 D CB 0.175 41.164 40.800 0.315 0.000 0.939 99 D HN 0.010 8.581 8.370 0.336 0.000 0.510 100 E N -5.404 115.012 120.200 0.359 0.000 9.140 100 E HA -0.321 4.231 4.350 0.336 0.000 0.500 100 E C -1.900 174.880 176.600 0.300 0.000 1.410 100 E CA 0.317 56.887 56.400 0.284 0.000 2.471 100 E CB 0.382 30.114 29.700 0.054 0.000 1.023 100 E HN -0.190 8.408 8.360 0.450 0.032 0.270 101 S N 1.332 117.135 115.700 0.172 0.000 2.525 101 S HA -0.130 4.211 4.470 -0.215 0.000 0.285 101 S C -0.215 174.079 174.600 -0.510 0.000 1.283 101 S CA 1.619 59.742 58.200 -0.128 0.000 1.072 101 S CB 0.514 63.751 63.200 0.062 0.000 0.867 101 S HN 0.127 8.548 8.310 0.186 0.000 0.492 102 S N 2.656 117.722 115.700 -1.056 0.000 3.391 102 S HA -0.314 3.636 4.470 -0.822 0.027 0.458 102 S C -1.582 172.695 174.600 -0.538 0.000 0.812 102 S CA 0.461 58.231 58.200 -0.716 0.000 1.366 102 S CB -0.393 62.595 63.200 -0.353 0.000 0.943 102 S HN 0.530 7.729 8.310 -1.852 0.000 0.680 103 S N 0.972 116.292 115.700 -0.633 0.000 5.830 103 S HA 0.089 4.498 4.470 -0.233 -0.078 0.119 103 S C -0.009 174.467 174.600 -0.207 0.000 1.116 103 S CA 1.213 59.219 58.200 -0.323 0.000 1.371 103 S CB 1.525 64.589 63.200 -0.227 0.000 2.079 103 S HN -0.115 7.678 8.310 -0.975 -0.068 0.649 104 D N 1.908 122.242 120.400 -0.109 0.000 2.323 104 D HA 0.080 4.944 4.640 0.048 -0.195 0.209 104 D C 1.224 177.649 176.300 0.208 0.000 0.973 104 D CA 3.124 57.181 54.000 0.096 0.000 0.874 104 D CB 0.998 41.919 40.800 0.200 0.000 0.930 104 D HN 0.390 8.684 8.370 -0.127 0.000 0.521 105 W N -4.852 116.492 121.300 0.072 0.000 2.975 105 W HA 0.396 5.313 4.660 0.068 -0.216 0.316 105 W C -1.217 175.338 176.519 0.060 0.000 1.131 105 W CA -1.607 55.793 57.345 0.092 0.000 1.624 105 W CB 0.119 29.692 29.460 0.188 0.000 1.038 105 W HN -0.077 7.780 8.180 -0.475 0.037 0.571 106 N N -2.781 115.784 118.700 -0.225 0.000 2.828 106 N HA -0.359 4.224 4.740 -0.261 0.000 0.248 106 N C -1.162 174.238 175.510 -0.183 0.000 1.044 106 N CA 1.456 54.389 53.050 -0.194 0.000 0.851 106 N CB -0.910 37.548 38.487 -0.047 0.000 1.136 106 N HN -0.091 8.100 8.380 -0.434 -0.072 0.572 107 E N -4.630 115.418 120.200 -0.253 0.000 2.807 107 E HA -0.301 4.213 4.350 0.273 0.000 0.169 107 E C -1.962 174.760 176.600 0.204 0.000 1.548 107 E CA 1.169 57.576 56.400 0.012 0.000 0.697 107 E CB -1.180 28.438 29.700 -0.136 0.000 1.106 107 E HN 0.225 8.233 8.360 -0.473 0.069 0.382 108 N N 1.307 120.218 118.700 0.352 0.000 2.612 108 N HA 0.060 4.885 4.740 0.142 0.000 0.224 108 N C 0.298 175.910 175.510 0.170 0.000 1.051 108 N CA 0.701 53.873 53.050 0.203 0.000 0.889 108 N CB 1.605 40.194 38.487 0.170 0.000 1.449 108 N HN 0.295 9.046 8.380 0.617 0.000 0.442 109 T N -2.555 112.106 114.554 0.178 0.000 4.093 109 T HA -0.272 4.067 4.350 -0.018 0.000 0.334 109 T C -0.342 174.377 174.700 0.033 0.000 0.773 109 T CA 1.635 63.772 62.100 0.061 0.000 1.900 109 T CB -1.724 67.191 68.868 0.078 0.000 1.911 109 T HN 0.191 8.588 8.240 0.262 0.000 0.844 110 G N 0.036 108.862 108.800 0.043 0.000 2.775 110 G HA2 0.072 4.041 3.960 0.015 0.000 0.198 110 G HA3 0.072 4.053 3.960 0.036 0.000 0.198 110 G C -0.936 173.973 174.900 0.016 0.000 1.121 110 G CA 0.050 45.166 45.100 0.026 0.000 0.686 110 G HN 0.071 8.367 8.290 0.068 0.034 0.782 111 G N 0.350 109.166 108.800 0.027 0.000 2.491 111 G HA2 -0.198 3.768 3.960 0.010 0.000 0.232 111 G HA3 -0.198 3.768 3.960 0.009 0.000 0.232 111 G C -0.167 174.751 174.900 0.030 0.000 1.609 111 G CA -0.452 44.659 45.100 0.018 0.000 0.880 111 G HN -0.367 7.952 8.290 0.048 0.000 0.515 112 E N 0.979 121.209 120.200 0.051 0.000 3.271 112 E HA -0.100 4.277 4.350 0.045 0.000 0.332 112 E C 0.046 176.666 176.600 0.034 0.000 1.505 112 E CA 0.055 56.486 56.400 0.052 0.000 1.676 112 E CB 0.316 30.065 29.700 0.082 0.000 1.053 112 E HN -0.222 8.179 8.360 0.068 0.000 0.687 113 S N -1.930 113.788 115.700 0.031 0.000 2.541 113 S HA -0.093 4.385 4.470 0.013 0.000 0.219 113 S C 1.729 176.336 174.600 0.011 0.000 1.025 113 S CA 1.784 59.994 58.200 0.018 0.000 0.917 113 S CB 0.235 63.444 63.200 0.016 0.000 0.859 113 S HN 0.182 8.515 8.310 0.038 0.000 0.584 114 L N 3.521 124.755 121.223 0.018 0.000 1.899 114 L HA -0.165 4.174 4.340 -0.003 0.000 0.223 114 L C 2.068 178.930 176.870 -0.014 0.000 1.088 114 L CA 2.535 57.379 54.840 0.007 0.000 0.788 114 L CB -1.293 40.779 42.059 0.022 0.000 0.889 114 L HN -0.214 8.032 8.230 0.027 0.000 0.431 115 L N -2.459 118.774 121.223 0.018 0.000 2.265 115 L HA -0.202 4.067 4.340 -0.119 0.000 0.215 115 L C 2.327 179.199 176.870 0.003 0.000 1.117 115 L CA 2.736 57.577 54.840 0.002 0.000 0.782 115 L CB -1.392 40.762 42.059 0.158 0.000 0.914 115 L HN -0.331 8.049 8.230 0.058 -0.116 0.441 116 G N -1.518 107.297 108.800 0.025 0.000 2.440 116 G HA2 -0.248 3.720 3.960 0.013 0.000 0.218 116 G HA3 -0.248 3.858 3.960 0.017 -0.136 0.218 116 G C 1.658 176.546 174.900 -0.020 0.000 1.154 116 G CA 2.127 47.233 45.100 0.010 0.000 0.767 116 G HN 0.277 8.553 8.290 0.040 0.038 0.552 117 L N 1.389 122.593 121.223 -0.031 0.000 2.209 117 L HA -0.008 4.315 4.340 -0.028 0.000 0.207 117 L C 1.161 177.983 176.870 -0.080 0.000 1.094 117 L CA 1.729 56.544 54.840 -0.041 0.000 0.790 117 L CB -0.502 41.540 42.059 -0.029 0.000 0.932 117 L HN -0.262 7.852 8.230 -0.026 0.100 0.447 118 L N 0.461 121.598 121.223 -0.143 0.000 2.046 118 L HA -0.293 3.898 4.340 -0.247 0.000 0.208 118 L C 2.163 178.876 176.870 -0.261 0.000 1.077 118 L CA 3.520 58.187 54.840 -0.289 0.000 0.747 118 L CB -0.812 40.925 42.059 -0.536 0.000 0.896 118 L HN -0.389 7.685 8.230 -0.123 0.083 0.432 119 L N -1.126 120.005 121.223 -0.153 0.000 2.023 119 L HA -0.293 4.008 4.340 -0.065 0.000 0.205 119 L C 1.923 178.768 176.870 -0.041 0.000 1.073 119 L CA 2.986 57.788 54.840 -0.063 0.000 0.745 119 L CB -1.214 40.840 42.059 -0.008 0.000 0.900 119 L HN 0.378 8.432 8.230 -0.119 0.105 0.435 120 K N -1.930 118.447 120.400 -0.037 0.000 2.127 120 K HA -0.486 3.826 4.320 -0.013 0.000 0.208 120 K C 2.630 179.229 176.600 -0.003 0.000 1.047 120 K CA 3.881 60.158 56.287 -0.017 0.000 0.927 120 K CB -0.561 31.930 32.500 -0.016 0.000 0.716 120 K HN -0.419 7.804 8.250 -0.044 0.000 0.450 121 K N -0.752 119.640 120.400 -0.013 0.000 2.062 121 K HA -0.230 4.105 4.320 0.025 0.000 0.205 121 K C 2.183 178.816 176.600 0.055 0.000 1.051 121 K CA 3.035 59.331 56.287 0.016 0.000 0.941 121 K CB -0.184 32.319 32.500 0.005 0.000 0.719 121 K HN -0.337 7.876 8.250 -0.040 0.013 0.440 122 L N -1.311 119.932 121.223 0.033 0.000 2.079 122 L HA -0.349 4.129 4.340 0.231 0.000 0.210 122 L C 1.690 178.642 176.870 0.136 0.000 1.081 122 L CA 3.003 57.909 54.840 0.110 0.000 0.752 122 L CB -0.238 41.825 42.059 0.007 0.000 0.896 122 L HN -0.415 7.719 8.230 -0.033 0.076 0.433 123 K N -2.190 118.257 120.400 0.077 0.000 2.137 123 K HA -0.162 4.348 4.320 0.094 -0.134 0.202 123 K C 2.196 178.831 176.600 0.059 0.000 1.052 123 K CA 2.172 58.501 56.287 0.071 0.000 0.961 123 K CB 0.173 32.698 32.500 0.042 0.000 0.741 123 K HN -0.124 8.136 8.250 0.045 0.017 0.452 124 D N 0.810 121.239 120.400 0.049 0.000 2.116 124 D HA -0.251 4.407 4.640 0.030 0.000 0.193 124 D C 1.805 178.134 176.300 0.048 0.000 0.998 124 D CA 2.999 57.023 54.000 0.040 0.000 0.836 124 D CB -0.123 40.697 40.800 0.034 0.000 0.951 124 D HN -0.068 8.145 8.370 0.044 0.183 0.449 125 E N -2.970 117.271 120.200 0.068 0.000 2.204 125 E HA -0.188 4.191 4.350 0.048 0.000 0.195 125 E C 0.472 177.103 176.600 0.051 0.000 0.990 125 E CA 0.763 57.201 56.400 0.064 0.000 0.821 125 E CB 0.805 30.560 29.700 0.093 0.000 0.750 125 E HN -0.531 7.877 8.360 0.086 0.003 0.477 126 G N -1.200 107.637 108.800 0.061 0.000 2.720 126 G HA2 -0.254 3.748 3.960 0.044 0.000 0.207 126 G HA3 -0.254 3.728 3.960 0.038 0.000 0.207 126 G C -2.072 172.870 174.900 0.069 0.000 1.068 126 G CA -0.486 44.645 45.100 0.051 0.000 1.077 126 G HN -0.104 8.055 8.290 0.073 0.175 0.597 127 C N -1.929 117.424 119.300 0.089 0.000 3.306 127 C HA 0.303 4.830 4.460 0.111 0.000 0.335 127 C C -0.686 174.381 174.990 0.129 0.000 1.382 127 C CA -0.598 58.493 59.018 0.120 0.000 1.254 127 C CB 3.729 31.565 27.740 0.161 0.000 1.555 127 C HN -0.386 7.800 8.230 0.080 0.092 0.463 128 R N 3.572 124.186 120.500 0.190 0.000 2.090 128 R HA -0.132 4.279 4.340 0.118 0.000 0.219 128 R C -0.987 175.476 176.300 0.272 0.000 1.100 128 R CA 0.787 57.017 56.100 0.217 0.000 0.991 128 R CB 0.372 30.837 30.300 0.275 0.000 0.893 128 R HN 0.574 8.980 8.270 0.227 0.000 0.443 129 A N -2.198 120.804 122.820 0.302 0.000 1.442 129 A HA -0.267 4.304 4.320 0.030 -0.233 0.185 129 A C -1.561 176.137 177.584 0.191 0.000 1.221 129 A CA 0.675 52.807 52.037 0.158 0.000 0.594 129 A CB -1.356 17.715 19.000 0.119 0.000 1.144 129 A HN -0.292 8.035 8.150 0.295 0.000 0.160 130 F N -2.153 117.777 119.950 -0.034 0.000 2.596 130 F HA 0.596 4.906 4.527 -0.619 -0.154 0.311 130 F C -2.277 173.498 175.800 -0.042 0.000 1.116 130 F CA -2.878 54.964 58.000 -0.264 0.000 0.957 130 F CB 1.621 40.482 39.000 -0.232 0.000 1.250 130 F HN -0.460 7.519 8.300 -0.534 0.000 0.444 131 Y N -2.778 117.474 120.300 -0.080 0.000 2.612 131 Y HA 0.684 5.464 4.550 -0.049 -0.260 0.334 131 Y C -0.397 175.507 175.900 0.005 0.000 1.227 131 Y CA -3.121 54.948 58.100 -0.051 0.000 1.356 131 Y CB 1.051 39.495 38.460 -0.027 0.000 1.534 131 Y HN 0.174 7.820 8.280 -0.851 0.123 0.576 132 L N -1.431 119.968 121.223 0.293 0.000 2.567 132 L HA 0.067 4.574 4.340 0.137 -0.084 0.238 132 L C -0.421 176.657 176.870 0.346 0.000 1.168 132 L CA 0.247 55.228 54.840 0.235 0.000 0.817 132 L CB 1.360 43.564 42.059 0.241 0.000 1.409 132 L HN -0.255 8.209 8.230 0.390 0.000 0.502 133 E N -3.108 117.286 120.200 0.324 0.000 2.591 133 E HA 0.030 4.651 4.350 0.423 -0.017 0.291 133 E C -0.767 176.002 176.600 0.282 0.000 1.087 133 E CA 0.438 57.067 56.400 0.381 0.000 2.155 133 E CB 2.285 32.261 29.700 0.461 0.000 2.207 133 E HN 0.000 8.526 8.360 0.277 0.000 1.123 134 G N 1.419 110.405 108.800 0.311 0.000 2.467 134 G HA2 -0.123 3.999 3.960 0.270 0.000 0.226 134 G HA3 -0.123 3.949 3.960 0.186 0.000 0.226 134 G C -1.604 173.447 174.900 0.250 0.000 1.162 134 G CA -0.285 44.969 45.100 0.256 0.000 0.838 134 G HN -0.371 8.140 8.290 0.368 0.000 0.498 135 G N -0.841 108.214 108.800 0.426 0.000 2.332 135 G HA2 0.419 4.483 3.960 0.173 0.000 0.310 135 G HA3 0.419 4.809 3.960 0.625 -0.054 0.310 135 G C -1.653 173.160 174.900 -0.145 0.000 1.123 135 G CA -1.385 43.901 45.100 0.311 0.000 0.873 135 G HN -0.649 8.029 8.290 0.647 0.000 0.460 136 F N 0.531 120.315 119.950 -0.276 0.000 2.071 136 F HA -0.510 3.897 4.527 -0.200 0.000 0.295 136 F C 0.019 175.658 175.800 -0.268 0.000 0.388 136 F CA 1.229 59.023 58.000 -0.344 0.000 0.855 136 F CB 0.811 39.463 39.000 -0.580 0.000 3.770 136 F HN 0.087 8.291 8.300 -0.161 0.000 0.309 137 S N -1.485 114.281 115.700 0.110 0.000 2.465 137 S HA -0.351 4.389 4.470 0.037 -0.249 0.241 137 S C 1.460 176.087 174.600 0.044 0.000 1.000 137 S CA 2.659 60.896 58.200 0.062 0.000 0.964 137 S CB 0.153 63.403 63.200 0.083 0.000 0.763 137 S HN 0.363 8.833 8.310 0.268 0.000 0.512 138 K N 2.882 123.263 120.400 -0.032 0.000 1.975 138 K HA -0.174 4.201 4.320 0.092 0.000 0.210 138 K C 2.067 178.783 176.600 0.194 0.000 1.041 138 K CA 2.673 58.973 56.287 0.022 0.000 0.942 138 K CB -0.314 32.140 32.500 -0.077 0.000 0.729 138 K HN -0.575 7.575 8.250 -0.078 0.053 0.439 139 F N -3.081 116.959 119.950 0.151 0.000 2.171 139 F HA -0.165 4.435 4.527 0.121 0.000 0.300 139 F C 2.311 178.204 175.800 0.156 0.000 1.090 139 F CA 0.350 58.434 58.000 0.139 0.000 1.293 139 F CB -1.436 37.645 39.000 0.134 0.000 1.013 139 F HN -0.529 7.380 8.300 -0.652 0.000 0.486 140 Q N -1.406 118.549 119.800 0.258 0.000 2.172 140 Q HA -0.335 4.141 4.340 0.227 0.000 0.200 140 Q C 1.782 177.875 176.000 0.155 0.000 0.964 140 Q CA 2.520 58.437 55.803 0.190 0.000 0.855 140 Q CB -0.609 28.197 28.738 0.113 0.000 0.918 140 Q HN -0.217 8.141 8.270 0.168 0.013 0.444 141 A N -0.219 122.680 122.820 0.131 0.000 1.940 141 A HA -0.239 4.120 4.320 0.065 0.000 0.219 141 A C 2.027 179.667 177.584 0.095 0.000 1.176 141 A CA 2.499 54.591 52.037 0.091 0.000 0.631 141 A CB -0.802 18.244 19.000 0.077 0.000 0.814 141 A HN -0.455 7.581 8.150 0.131 0.193 0.446 142 E N -1.046 119.260 120.200 0.176 0.000 2.008 142 E HA -0.164 4.261 4.350 0.125 0.000 0.191 142 E C 1.115 177.865 176.600 0.251 0.000 0.986 142 E CA 2.350 58.890 56.400 0.233 0.000 0.807 142 E CB 0.854 30.748 29.700 0.324 0.000 0.766 142 E HN -0.532 7.858 8.360 0.219 0.101 0.450 143 F N -1.018 118.984 119.950 0.086 0.000 2.564 143 F HA 0.206 4.793 4.527 0.099 0.000 0.329 143 F C -0.913 174.959 175.800 0.121 0.000 1.458 143 F CA -1.182 56.880 58.000 0.104 0.000 1.117 143 F CB 0.127 39.192 39.000 0.109 0.000 1.383 143 F HN -0.557 8.017 8.300 0.456 0.000 0.571 144 S N 0.644 116.455 115.700 0.186 0.000 2.695 144 S HA -0.215 4.319 4.470 0.160 0.032 0.250 144 S C -0.026 174.653 174.600 0.131 0.000 1.355 144 S CA -0.114 58.174 58.200 0.145 0.000 0.965 144 S CB 0.610 63.867 63.200 0.095 0.000 0.987 144 S HN -0.071 8.311 8.310 0.120 0.000 0.576 145 L N 2.020 123.273 121.223 0.050 0.000 2.737 145 L HA -0.281 4.181 4.340 -0.003 -0.124 0.288 145 L C -0.474 176.311 176.870 -0.141 0.000 1.185 145 L CA 2.120 56.932 54.840 -0.047 0.000 1.127 145 L CB -1.380 40.606 42.059 -0.121 0.000 1.432 145 L HN 0.178 8.431 8.230 0.039 0.000 0.449 146 H N 1.154 120.245 119.070 0.035 0.000 5.087 146 H HA -0.026 4.764 4.556 -0.007 -0.238 0.089 146 H C -0.594 174.744 175.328 0.016 0.000 1.316 146 H CA 0.246 56.295 56.048 0.002 0.000 0.615 146 H CB 0.942 30.682 29.762 -0.037 0.000 1.478 146 H HN 0.374 8.723 8.280 0.114 0.000 0.100 147 C N 1.368 120.767 119.300 0.165 0.000 3.690 147 C HA -0.354 4.132 4.460 0.044 0.000 0.295 147 C C -2.233 172.601 174.990 -0.261 0.000 1.283 147 C CA 1.440 60.517 59.018 0.099 0.000 2.212 147 C CB -1.678 26.317 27.740 0.425 0.000 1.407 147 C HN 0.336 8.653 8.230 0.144 0.000 0.595 148 E N 0.244 120.257 120.200 -0.311 0.000 2.416 148 E HA 0.267 4.265 4.350 -0.587 0.000 0.280 148 E C -1.850 174.656 176.600 -0.157 0.000 1.055 148 E CA -0.661 55.555 56.400 -0.307 0.000 0.825 148 E CB 3.927 33.580 29.700 -0.078 0.000 1.312 148 E HN -0.362 7.872 8.360 -0.210 0.000 0.452 149 T N -0.481 114.042 114.554 -0.052 0.000 3.434 149 T HA 0.045 4.351 4.350 -0.074 0.000 0.279 149 T C -0.016 174.614 174.700 -0.118 0.000 0.955 149 T CA 1.046 63.127 62.100 -0.032 0.000 1.048 149 T CB 1.055 69.980 68.868 0.095 0.000 1.186 149 T HN 0.191 8.415 8.240 -0.025 0.000 0.485 150 N N 0.656 119.271 118.700 -0.141 0.000 2.238 150 N HA 0.117 4.598 4.740 -0.431 0.000 0.222 150 N C -0.083 175.330 175.510 -0.162 0.000 1.133 150 N CA 0.233 53.078 53.050 -0.340 0.000 0.854 150 N CB 0.587 38.675 38.487 -0.666 0.000 1.041 150 N HN -0.010 8.357 8.380 -0.020 0.000 0.510 151 L N -2.150 119.028 121.223 -0.075 0.000 2.663 151 L HA 0.167 4.493 4.340 -0.023 0.000 0.218 151 L C 0.095 176.954 176.870 -0.018 0.000 1.043 151 L CA 1.379 56.206 54.840 -0.022 0.000 0.876 151 L CB 0.440 42.516 42.059 0.028 0.000 1.263 151 L HN -0.345 7.760 8.230 -0.073 0.081 0.486 152 D N -3.225 117.162 120.400 -0.023 0.000 2.526 152 D HA 0.000 4.644 4.640 0.006 0.000 0.293 152 D C 0.387 176.660 176.300 -0.044 0.000 1.081 152 D CA 0.120 54.121 54.000 0.001 0.000 0.924 152 D CB 1.131 41.981 40.800 0.083 0.000 1.498 152 D HN -0.512 7.834 8.370 -0.041 0.000 0.497 153 G N -0.480 108.261 108.800 -0.097 0.000 2.565 153 G HA2 -0.362 3.588 3.960 -0.137 0.000 0.295 153 G HA3 -0.362 3.536 3.960 -0.103 0.000 0.295 153 G C -1.074 173.720 174.900 -0.175 0.000 1.165 153 G CA 0.614 45.637 45.100 -0.128 0.000 0.977 153 G HN 0.003 8.235 8.290 -0.097 0.000 0.546 154 S N 0.000 115.631 115.700 -0.115 0.000 2.498 154 S HA 0.000 4.363 4.470 -0.178 0.000 0.327 154 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 154 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 154 S HN 0.000 8.260 8.310 -0.084 0.000 0.517