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 1il6_1_A DATA FIRST_RESID 20 DATA SEQUENCE LTSSERIDKQ IRYILDGISA LRKETcNKSN McESSKEALA ENNLNLPKMA DATA SEQUENCE EKDGcFQSGF NEETcLVKII TGLLEFEVYL EYLQNRFESS EEQARAVQMS DATA SEQUENCE TKVLIQFLQK KAKNLDAITT PDPTTNASLL TKLQAQNQWL QDMTTHLILR DATA SEQUENCE SFKEFLQSSL RALRQM 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 20 L HA 0.000 4.355 4.340 0.026 0.000 0.249 20 L C 0.000 176.885 176.870 0.025 0.000 1.165 20 L CA 0.000 54.855 54.840 0.024 0.000 0.813 20 L CB 0.000 42.075 42.059 0.028 0.000 0.961 21 T N 3.668 118.240 114.554 0.029 0.000 2.888 21 T HA 0.316 4.678 4.350 0.020 0.000 0.288 21 T C 0.499 175.222 174.700 0.039 0.000 1.063 21 T CA -1.502 60.614 62.100 0.026 0.000 1.010 21 T CB 2.611 71.491 68.868 0.020 0.000 1.214 21 T HN -0.157 8.103 8.240 0.032 0.000 0.533 22 S N 1.609 117.328 115.700 0.032 0.000 2.402 22 S HA -0.291 4.220 4.470 0.069 0.000 0.233 22 S C 1.691 176.338 174.600 0.079 0.000 1.030 22 S CA 3.347 61.578 58.200 0.051 0.000 1.003 22 S CB -0.084 63.124 63.200 0.013 0.000 0.813 22 S HN 0.423 8.743 8.310 0.017 0.000 0.477 23 S N 0.803 116.536 115.700 0.055 0.000 2.356 23 S HA -0.402 4.106 4.470 0.063 0.000 0.223 23 S C 1.652 176.288 174.600 0.061 0.000 1.032 23 S CA 3.374 61.607 58.200 0.056 0.000 1.005 23 S CB -0.389 62.834 63.200 0.038 0.000 0.867 23 S HN -0.545 7.768 8.310 0.039 0.021 0.449 24 E N 0.784 121.016 120.200 0.054 0.000 2.118 24 E HA -0.349 4.027 4.350 0.044 0.000 0.195 24 E C 2.577 179.216 176.600 0.066 0.000 0.992 24 E CA 3.357 59.787 56.400 0.051 0.000 0.804 24 E CB -0.379 29.346 29.700 0.043 0.000 0.741 24 E HN -0.687 7.623 8.360 0.048 0.078 0.458 25 R N -2.555 118.000 120.500 0.092 0.000 2.115 25 R HA -0.245 4.153 4.340 0.098 0.000 0.226 25 R C 2.297 178.664 176.300 0.112 0.000 1.100 25 R CA 3.367 59.539 56.100 0.121 0.000 0.980 25 R CB -0.121 30.296 30.300 0.195 0.000 0.875 25 R HN -0.632 7.584 8.270 0.093 0.109 0.445 26 I N -0.110 120.531 120.570 0.118 0.000 2.226 26 I HA -0.443 3.780 4.170 0.088 0.000 0.245 26 I C 1.805 177.953 176.117 0.051 0.000 1.100 26 I CA 3.386 64.739 61.300 0.089 0.000 1.374 26 I CB -1.113 36.940 38.000 0.089 0.000 1.057 26 I HN -0.793 7.357 8.210 0.120 0.132 0.413 27 D N 0.508 120.938 120.400 0.050 0.000 2.097 27 D HA -0.388 4.273 4.640 0.036 0.000 0.197 27 D C 2.052 178.377 176.300 0.041 0.000 0.984 27 D CA 3.808 57.832 54.000 0.040 0.000 0.826 27 D CB 0.084 40.905 40.800 0.035 0.000 0.973 27 D HN -0.430 7.974 8.370 0.056 0.000 0.460 28 K N -0.889 119.538 120.400 0.045 0.000 2.211 28 K HA -0.312 4.027 4.320 0.031 0.000 0.204 28 K C 2.882 179.523 176.600 0.068 0.000 1.047 28 K CA 2.325 58.639 56.287 0.046 0.000 0.935 28 K CB -0.381 32.151 32.500 0.052 0.000 0.728 28 K HN -0.506 7.773 8.250 0.049 0.000 0.452 29 Q N -1.835 117.997 119.800 0.054 0.000 2.163 29 Q HA -0.160 4.241 4.340 0.101 0.000 0.198 29 Q C 2.259 178.308 176.000 0.081 0.000 0.954 29 Q CA 2.118 57.949 55.803 0.047 0.000 0.851 29 Q CB -0.069 28.623 28.738 -0.078 0.000 0.928 29 Q HN -0.463 7.688 8.270 0.042 0.144 0.459 30 I N -0.094 120.512 120.570 0.060 0.000 2.286 30 I HA -0.473 3.749 4.170 0.087 0.000 0.248 30 I C 1.658 177.836 176.117 0.101 0.000 1.115 30 I CA 2.932 64.279 61.300 0.078 0.000 1.392 30 I CB -1.237 36.797 38.000 0.057 0.000 1.065 30 I HN -0.434 7.719 8.210 0.044 0.084 0.418 31 R N -0.891 119.653 120.500 0.074 0.000 2.159 31 R HA -0.423 3.942 4.340 0.041 0.000 0.237 31 R C 2.390 178.718 176.300 0.047 0.000 1.131 31 R CA 3.762 59.885 56.100 0.039 0.000 0.982 31 R CB -0.208 30.086 30.300 -0.009 0.000 0.868 31 R HN -0.309 7.987 8.270 0.061 0.011 0.453 32 Y N -0.720 119.589 120.300 0.015 0.000 2.286 32 Y HA -0.117 4.437 4.550 0.007 0.000 0.293 32 Y C 1.881 177.798 175.900 0.029 0.000 1.124 32 Y CA 2.081 60.187 58.100 0.009 0.000 1.178 32 Y CB 0.100 38.554 38.460 -0.011 0.000 1.010 32 Y HN -0.613 7.641 8.280 0.201 0.147 0.536 33 I N -0.424 120.299 120.570 0.254 0.000 2.163 33 I HA -0.604 3.687 4.170 0.202 0.000 0.243 33 I C 1.887 178.134 176.117 0.217 0.000 1.085 33 I CA 4.521 65.956 61.300 0.226 0.000 1.347 33 I CB -0.260 37.882 38.000 0.238 0.000 1.044 33 I HN -0.590 7.644 8.210 0.222 0.109 0.408 34 L N -1.226 120.106 121.223 0.181 0.000 2.093 34 L HA -0.452 3.995 4.340 0.178 0.000 0.208 34 L C 1.390 178.316 176.870 0.093 0.000 1.085 34 L CA 3.997 58.923 54.840 0.144 0.000 0.755 34 L CB -0.331 41.794 42.059 0.111 0.000 0.904 34 L HN -0.252 8.077 8.230 0.164 0.000 0.435 35 D N -1.547 118.899 120.400 0.077 0.000 2.190 35 D HA -0.318 4.326 4.640 0.006 0.000 0.200 35 D C 2.569 178.905 176.300 0.061 0.000 0.992 35 D CA 3.598 57.621 54.000 0.038 0.000 0.854 35 D CB -0.166 40.617 40.800 -0.029 0.000 0.936 35 D HN -0.587 7.760 8.370 0.086 0.075 0.462 36 G N -0.975 107.884 108.800 0.098 0.000 2.404 36 G HA2 -0.188 3.777 3.960 0.009 0.000 0.214 36 G HA3 -0.188 3.789 3.960 0.029 0.000 0.214 36 G C 1.477 176.359 174.900 -0.029 0.000 1.189 36 G CA 1.568 46.684 45.100 0.027 0.000 0.789 36 G HN -0.482 7.778 8.290 0.147 0.119 0.533 37 I N 1.095 121.669 120.570 0.007 0.000 2.502 37 I HA -0.531 3.601 4.170 -0.063 0.000 0.258 37 I C 1.819 177.930 176.117 -0.009 0.000 1.172 37 I CA 1.713 63.006 61.300 -0.012 0.000 1.430 37 I CB -1.433 36.601 38.000 0.056 0.000 1.086 37 I HN -0.335 7.854 8.210 0.059 0.057 0.440 38 S N -0.045 115.654 115.700 -0.001 0.000 2.355 38 S HA -0.303 4.174 4.470 0.011 0.000 0.222 38 S C 1.570 176.153 174.600 -0.029 0.000 1.031 38 S CA 3.946 62.145 58.200 -0.003 0.000 0.993 38 S CB -0.245 62.955 63.200 -0.001 0.000 0.859 38 S HN -0.276 7.883 8.310 0.010 0.157 0.453 39 A N -0.600 122.181 122.820 -0.064 0.000 2.167 39 A HA -0.035 4.240 4.320 -0.075 0.000 0.214 39 A C 1.114 178.574 177.584 -0.206 0.000 1.151 39 A CA 2.071 54.039 52.037 -0.114 0.000 0.735 39 A CB -0.430 18.490 19.000 -0.134 0.000 0.802 39 A HN -0.382 7.657 8.150 -0.057 0.077 0.467 40 L N -5.475 115.635 121.223 -0.187 0.000 2.640 40 L HA 0.123 4.151 4.340 -0.520 0.000 0.230 40 L C -0.197 176.734 176.870 0.101 0.000 1.123 40 L CA 0.350 55.068 54.840 -0.202 0.000 0.900 40 L CB 0.276 42.209 42.059 -0.211 0.000 1.146 40 L HN -0.537 7.500 8.230 -0.120 0.121 0.484 41 R N -3.512 117.019 120.500 0.052 0.000 2.541 41 R HA 0.137 4.548 4.340 0.119 0.000 0.332 41 R C -0.054 176.288 176.300 0.070 0.000 0.951 41 R CA 0.067 56.215 56.100 0.079 0.000 1.136 41 R CB 1.140 31.468 30.300 0.047 0.000 1.449 41 R HN -0.223 7.876 8.270 0.004 0.174 0.531 42 K N -0.297 120.133 120.400 0.051 0.000 2.128 42 K HA -0.175 4.168 4.320 0.039 0.000 0.202 42 K C 1.345 177.975 176.600 0.050 0.000 1.050 42 K CA 3.116 59.426 56.287 0.039 0.000 0.966 42 K CB 0.305 32.816 32.500 0.018 0.000 0.759 42 K HN -0.455 7.816 8.250 0.035 0.000 0.454 43 E N -2.106 118.138 120.200 0.073 0.000 2.086 43 E HA -0.162 4.218 4.350 0.050 0.000 0.190 43 E C 0.375 177.023 176.600 0.079 0.000 0.975 43 E CA 2.713 59.161 56.400 0.080 0.000 0.813 43 E CB 0.129 29.901 29.700 0.120 0.000 0.768 43 E HN -0.030 8.379 8.360 0.080 0.000 0.457 44 T N -2.869 111.760 114.554 0.124 0.000 3.418 44 T HA -0.008 4.351 4.350 0.015 0.000 0.239 44 T C -1.047 173.692 174.700 0.066 0.000 0.905 44 T CA 0.614 62.756 62.100 0.070 0.000 0.929 44 T CB -2.331 66.587 68.868 0.083 0.000 1.121 44 T HN 0.047 8.399 8.240 0.187 0.000 0.608 45 c N 0.480 119.111 118.600 0.051 0.000 3.623 45 c HA 0.064 4.672 4.570 0.064 0.000 0.534 45 c C -0.283 173.816 174.090 0.014 0.000 1.188 45 c CA 1.292 57.654 56.329 0.056 0.000 2.519 45 c CB 0.822 43.385 42.510 0.088 0.000 3.439 45 c HN -0.151 7.993 8.230 0.042 0.111 0.447 46 N N 1.138 119.847 118.700 0.016 0.000 2.148 46 N HA -0.071 4.668 4.740 -0.001 0.000 0.186 46 N C 1.237 176.738 175.510 -0.015 0.000 1.031 46 N CA 2.496 55.547 53.050 0.002 0.000 0.848 46 N CB 0.505 38.997 38.487 0.009 0.000 1.005 46 N HN -0.442 7.955 8.380 0.028 0.000 0.427 47 K N -2.347 118.045 120.400 -0.013 0.000 2.708 47 K HA 0.117 4.418 4.320 -0.032 0.000 0.219 47 K C -0.573 175.995 176.600 -0.054 0.000 1.068 47 K CA 0.104 56.374 56.287 -0.028 0.000 1.212 47 K CB -0.349 32.141 32.500 -0.016 0.000 0.978 47 K HN -0.679 7.572 8.250 0.001 0.000 0.475 48 S N -1.017 114.642 115.700 -0.068 0.000 2.559 48 S HA 0.086 4.483 4.470 -0.121 0.000 0.226 48 S C -0.094 174.397 174.600 -0.181 0.000 1.000 48 S CA -0.610 57.520 58.200 -0.115 0.000 0.948 48 S CB 1.138 64.285 63.200 -0.089 0.000 0.870 48 S HN -0.636 7.537 8.310 -0.054 0.104 0.497 49 N N -0.397 118.214 118.700 -0.149 0.000 2.650 49 N HA -0.258 4.411 4.740 -0.118 0.000 0.249 49 N C -1.795 173.561 175.510 -0.256 0.000 1.155 49 N CA 1.943 54.888 53.050 -0.176 0.000 0.747 49 N CB -0.337 38.031 38.487 -0.199 0.000 1.132 49 N HN -0.522 7.795 8.380 -0.104 0.000 0.564 50 M N -4.121 115.323 119.600 -0.260 0.000 4.307 50 M HA 0.090 4.410 4.480 -0.266 0.000 0.538 50 M C -2.084 173.963 176.300 -0.422 0.000 1.979 50 M CA -0.237 54.864 55.300 -0.331 0.000 0.596 50 M CB 0.197 32.538 32.600 -0.433 0.000 1.471 50 M HN -0.107 7.996 8.290 -0.209 0.061 0.585 51 c N -0.798 117.639 118.600 -0.271 0.000 3.489 51 c HA 0.236 4.519 4.570 -0.478 0.000 0.408 51 c C -1.808 172.250 174.090 -0.054 0.000 1.581 51 c CA -0.411 55.788 56.329 -0.216 0.000 2.051 51 c CB 2.123 44.637 42.510 0.007 0.000 2.483 51 c HN 0.253 8.377 8.230 -0.177 0.000 0.495 52 E N -0.554 119.627 120.200 -0.031 0.000 3.923 52 E HA 0.294 4.640 4.350 -0.006 0.000 0.169 52 E C -1.417 175.176 176.600 -0.012 0.000 1.035 52 E CA -0.068 56.328 56.400 -0.005 0.000 1.513 52 E CB 1.171 30.884 29.700 0.023 0.000 1.154 52 E HN -0.296 8.038 8.360 -0.044 0.000 0.396 53 S N 0.122 115.805 115.700 -0.029 0.000 2.414 53 S HA -0.201 4.448 4.470 -0.025 -0.194 0.225 53 S C 0.609 175.202 174.600 -0.012 0.000 1.041 53 S CA 2.768 60.952 58.200 -0.026 0.000 1.114 53 S CB 0.492 63.669 63.200 -0.038 0.000 1.064 53 S HN -0.311 7.971 8.310 -0.047 0.000 0.420 54 S N -3.938 111.758 115.700 -0.008 0.000 2.762 54 S HA 0.036 4.507 4.470 0.001 0.000 0.217 54 S C -1.174 173.428 174.600 0.003 0.000 0.752 54 S CA 0.477 58.676 58.200 -0.001 0.000 1.029 54 S CB -0.075 63.124 63.200 -0.001 0.000 1.502 54 S HN -0.235 8.069 8.310 -0.010 0.000 0.510 55 K N -0.429 119.973 120.400 0.003 0.000 3.130 55 K HA 0.111 4.437 4.320 0.009 0.000 0.201 55 K C -0.745 175.861 176.600 0.010 0.000 1.858 55 K CA 0.656 56.948 56.287 0.009 0.000 1.442 55 K CB 1.247 33.755 32.500 0.012 0.000 2.171 55 K HN -0.131 8.119 8.250 -0.000 0.000 0.617 56 E N -2.786 117.418 120.200 0.007 0.000 2.088 56 E HA -0.059 4.298 4.350 0.011 0.000 0.273 56 E C -1.791 174.807 176.600 -0.004 0.000 1.066 56 E CA 0.280 56.686 56.400 0.009 0.000 1.989 56 E CB 0.480 30.191 29.700 0.018 0.000 3.119 56 E HN -0.516 7.845 8.360 0.002 0.000 1.067 57 A N -0.393 122.428 122.820 0.003 0.000 2.279 57 A HA -0.223 4.109 4.320 0.020 0.000 0.262 57 A C -1.053 176.529 177.584 -0.004 0.000 1.368 57 A CA 0.064 52.092 52.037 -0.016 0.000 0.710 57 A CB -1.404 17.540 19.000 -0.094 0.000 1.160 57 A HN 0.070 8.232 8.150 0.020 0.000 0.321 58 L N -0.221 121.033 121.223 0.051 0.000 2.774 58 L HA -0.174 4.192 4.340 0.044 0.000 0.279 58 L C 0.274 177.183 176.870 0.064 0.000 1.137 58 L CA 0.309 55.184 54.840 0.058 0.000 1.021 58 L CB -1.105 40.997 42.059 0.072 0.000 1.366 58 L HN 0.355 8.631 8.230 0.076 0.000 0.471 59 A N 7.193 130.034 122.820 0.034 0.000 3.168 59 A HA 0.084 4.431 4.320 0.047 0.000 0.260 59 A C -0.454 177.197 177.584 0.110 0.000 1.598 59 A CA -0.295 51.774 52.037 0.054 0.000 1.285 59 A CB -1.173 17.860 19.000 0.054 0.000 1.149 59 A HN 0.311 8.479 8.150 0.030 0.000 0.630 60 E N 0.743 121.001 120.200 0.096 0.000 2.394 60 E HA 0.003 4.470 4.350 0.081 -0.068 0.191 60 E C -0.133 176.518 176.600 0.085 0.000 1.044 60 E CA -0.046 56.403 56.400 0.082 0.000 0.939 60 E CB -0.232 29.504 29.700 0.060 0.000 1.089 60 E HN -0.437 7.918 8.360 0.098 0.064 0.456 61 N N -0.675 118.090 118.700 0.109 0.000 2.135 61 N HA -0.180 4.613 4.740 0.088 0.000 0.186 61 N C -0.676 174.885 175.510 0.084 0.000 1.027 61 N CA 1.052 54.164 53.050 0.104 0.000 0.849 61 N CB 0.443 39.012 38.487 0.137 0.000 1.002 61 N HN 0.177 8.545 8.380 0.129 0.090 0.425 62 N N -1.989 116.764 118.700 0.089 0.000 2.422 62 N HA -0.379 4.398 4.740 0.062 0.000 0.289 62 N C -1.370 174.169 175.510 0.048 0.000 1.385 62 N CA 0.364 53.453 53.050 0.065 0.000 0.639 62 N CB -1.875 36.648 38.487 0.060 0.000 0.914 62 N HN 0.112 8.559 8.380 0.113 0.000 0.516 63 L N 0.827 122.063 121.223 0.021 0.000 2.294 63 L HA -0.096 4.264 4.340 0.032 0.000 0.203 63 L C 0.538 177.421 176.870 0.021 0.000 1.150 63 L CA 1.011 55.853 54.840 0.002 0.000 0.847 63 L CB 0.470 42.470 42.059 -0.098 0.000 1.231 63 L HN 0.029 8.265 8.230 0.011 0.000 0.568 64 N N -1.682 117.048 118.700 0.050 0.000 2.538 64 N HA 0.071 4.853 4.740 0.071 0.000 0.291 64 N C -1.191 174.389 175.510 0.117 0.000 1.323 64 N CA -0.298 52.805 53.050 0.089 0.000 0.934 64 N CB -0.015 38.537 38.487 0.108 0.000 1.255 64 N HN 0.310 8.733 8.380 0.072 0.000 0.509 65 L N -4.996 116.242 121.223 0.026 0.000 3.168 65 L HA 0.699 5.283 4.340 0.178 -0.137 0.277 65 L C -2.152 174.801 176.870 0.138 0.000 1.308 65 L CA -2.989 51.883 54.840 0.053 0.000 0.976 65 L CB -0.374 41.482 42.059 -0.338 0.000 1.383 65 L HN -0.449 7.694 8.230 -0.033 0.066 0.572 66 P HA 0.150 4.729 4.420 0.264 0.000 0.277 66 P C -0.446 177.008 177.300 0.257 0.000 1.240 66 P CA -0.145 63.081 63.100 0.209 0.000 0.798 66 P CB 0.941 32.722 31.700 0.136 0.000 0.979 67 K N -0.161 120.447 120.400 0.348 0.000 3.258 67 K HA 0.133 4.556 4.320 0.173 0.000 0.166 67 K C -1.985 174.708 176.600 0.155 0.000 1.376 67 K CA 0.578 57.045 56.287 0.301 0.000 0.690 67 K CB 0.701 33.410 32.500 0.348 0.000 1.095 67 K HN 0.305 8.769 8.250 0.357 0.000 0.437 68 M N -0.911 118.688 119.600 -0.002 0.000 2.415 68 M HA 0.176 4.730 4.480 -0.189 -0.187 0.292 68 M C -2.175 174.126 176.300 0.002 0.000 1.107 68 M CA -0.025 55.162 55.300 -0.188 0.000 0.927 68 M CB 2.578 34.783 32.600 -0.658 0.000 1.808 68 M HN -0.647 7.684 8.290 0.068 0.000 0.509 69 A N 3.698 126.579 122.820 0.102 0.000 2.775 69 A HA 0.225 4.672 4.320 0.212 0.000 0.305 69 A C -1.529 176.242 177.584 0.311 0.000 1.082 69 A CA -0.071 52.082 52.037 0.193 0.000 0.591 69 A CB 1.401 20.451 19.000 0.083 0.000 1.472 69 A HN 0.156 8.335 8.150 0.050 0.000 0.636 70 E N -1.857 118.456 120.200 0.189 0.000 2.299 70 E HA -0.258 4.341 4.350 0.415 0.000 0.193 70 E C 1.775 178.455 176.600 0.134 0.000 0.998 70 E CA 1.692 58.217 56.400 0.208 0.000 0.851 70 E CB 0.277 30.020 29.700 0.071 0.000 0.795 70 E HN 0.245 8.661 8.360 0.093 0.000 0.492 71 K N -1.092 119.358 120.400 0.083 0.000 2.116 71 K HA -0.168 4.177 4.320 0.042 0.000 0.203 71 K C 1.457 178.073 176.600 0.027 0.000 1.052 71 K CA 1.918 58.233 56.287 0.046 0.000 0.952 71 K CB -0.089 32.430 32.500 0.032 0.000 0.729 71 K HN -0.151 8.119 8.250 0.079 0.028 0.446 72 D N -3.988 116.426 120.400 0.024 0.000 2.116 72 D HA -0.205 4.418 4.640 -0.027 0.000 0.193 72 D C 0.827 177.093 176.300 -0.058 0.000 0.998 72 D CA 1.480 55.464 54.000 -0.026 0.000 0.836 72 D CB 0.212 40.977 40.800 -0.057 0.000 0.951 72 D HN -0.195 8.203 8.370 0.048 0.000 0.449 73 G N -4.510 104.270 108.800 -0.034 0.000 2.145 73 G HA2 -0.241 3.848 3.960 0.014 0.000 0.145 73 G HA3 -0.241 3.643 3.960 -0.127 0.000 0.145 73 G C -0.055 174.756 174.900 -0.147 0.000 1.017 73 G CA -0.184 44.874 45.100 -0.069 0.000 0.682 73 G HN -0.517 7.790 8.290 0.028 0.000 0.504 74 c N -0.759 117.713 118.600 -0.213 0.000 2.435 74 c HA 0.139 4.583 4.570 -0.211 0.000 0.326 74 c C -1.737 171.933 174.090 -0.700 0.000 1.328 74 c CA 0.302 56.371 56.329 -0.434 0.000 1.741 74 c CB -2.582 39.511 42.510 -0.694 0.000 1.998 74 c HN -0.163 7.969 8.230 -0.163 0.000 0.585 75 F N -3.158 116.959 119.950 0.277 0.000 2.754 75 F HA 0.286 4.863 4.527 0.083 0.000 0.320 75 F C -0.292 175.616 175.800 0.180 0.000 1.156 75 F CA -1.973 56.120 58.000 0.155 0.000 0.950 75 F CB 1.736 40.766 39.000 0.050 0.000 1.388 75 F HN -0.878 7.472 8.300 0.238 0.094 0.485 76 Q N -0.423 119.534 119.800 0.261 0.000 2.077 76 Q HA -0.362 4.015 4.340 0.062 0.000 0.206 76 Q C 0.902 177.009 176.000 0.178 0.000 0.989 76 Q CA 2.646 58.526 55.803 0.130 0.000 0.853 76 Q CB 0.007 28.776 28.738 0.051 0.000 0.907 76 Q HN 0.455 8.893 8.270 0.279 0.000 0.418 77 S N -1.312 114.489 115.700 0.169 0.000 2.611 77 S HA -0.261 4.263 4.470 0.091 0.000 0.317 77 S C -0.175 174.512 174.600 0.145 0.000 1.208 77 S CA 0.686 58.961 58.200 0.126 0.000 1.217 77 S CB -0.487 62.772 63.200 0.098 0.000 1.085 77 S HN -0.149 8.267 8.310 0.176 0.000 0.529 78 G N 4.618 113.490 108.800 0.119 0.000 2.350 78 G HA2 -0.397 3.609 3.960 0.076 0.000 0.298 78 G HA3 -0.397 3.601 3.960 0.063 0.000 0.298 78 G C -0.788 174.182 174.900 0.116 0.000 1.037 78 G CA 0.083 45.238 45.100 0.092 0.000 1.074 78 G HN 0.031 8.383 8.290 0.103 0.000 0.511 79 F N 1.239 121.197 119.950 0.014 0.000 2.506 79 F HA -0.136 4.589 4.527 -0.020 -0.210 0.353 79 F C -0.742 175.044 175.800 -0.024 0.000 1.194 79 F CA -0.154 57.840 58.000 -0.009 0.000 1.048 79 F CB -0.108 38.888 39.000 -0.005 0.000 1.160 79 F HN -0.596 7.876 8.300 0.288 0.000 0.598 80 N N 5.662 124.054 118.700 -0.513 0.000 2.385 80 N HA 0.099 4.659 4.740 -0.300 0.000 0.291 80 N C -1.195 173.865 175.510 -0.749 0.000 1.298 80 N CA -0.907 51.866 53.050 -0.461 0.000 0.955 80 N CB 1.582 39.903 38.487 -0.276 0.000 1.096 80 N HN -0.255 7.790 8.380 -0.377 0.108 0.543 81 E N -2.077 117.860 120.200 -0.437 0.000 3.590 81 E HA 0.093 4.138 4.350 -0.507 0.000 0.223 81 E C 0.485 176.952 176.600 -0.221 0.000 1.195 81 E CA 1.298 57.478 56.400 -0.366 0.000 1.670 81 E CB 1.945 31.513 29.700 -0.220 0.000 1.578 81 E HN 0.376 8.558 8.360 -0.298 0.000 0.763 82 E N -0.356 119.749 120.200 -0.159 0.000 2.299 82 E HA -0.149 4.144 4.350 -0.094 0.000 0.193 82 E C 1.000 177.534 176.600 -0.109 0.000 0.998 82 E CA 2.949 59.284 56.400 -0.108 0.000 0.851 82 E CB -0.512 29.141 29.700 -0.078 0.000 0.795 82 E HN 0.429 8.696 8.360 -0.156 0.000 0.492 83 T N 0.873 115.346 114.554 -0.135 0.000 2.937 83 T HA -0.051 4.248 4.350 -0.084 0.000 0.260 83 T C 1.469 176.091 174.700 -0.130 0.000 1.051 83 T CA 2.967 64.998 62.100 -0.114 0.000 1.141 83 T CB -0.977 67.824 68.868 -0.113 0.000 0.879 83 T HN 0.176 8.285 8.240 -0.165 0.032 0.459 84 c N 2.702 121.189 118.600 -0.188 0.000 2.489 84 c HA 0.032 4.496 4.570 -0.177 0.000 0.279 84 c C 2.010 176.019 174.090 -0.135 0.000 1.266 84 c CA 2.174 58.388 56.329 -0.193 0.000 1.707 84 c CB -1.607 40.737 42.510 -0.278 0.000 2.059 84 c HN -0.078 8.010 8.230 -0.236 0.000 0.481 85 L N -0.218 120.931 121.223 -0.123 0.000 2.081 85 L HA -0.333 3.969 4.340 -0.064 0.000 0.212 85 L C 1.485 178.320 176.870 -0.058 0.000 1.080 85 L CA 3.411 58.206 54.840 -0.075 0.000 0.754 85 L CB -0.169 41.852 42.059 -0.063 0.000 0.893 85 L HN -0.520 7.618 8.230 -0.154 0.000 0.433 86 V N -0.554 119.322 119.914 -0.063 0.000 2.261 86 V HA -0.541 3.557 4.120 -0.037 0.000 0.246 86 V C 1.934 178.005 176.094 -0.038 0.000 1.047 86 V CA 3.691 65.964 62.300 -0.045 0.000 1.015 86 V CB -0.786 31.009 31.823 -0.046 0.000 0.642 86 V HN -0.612 7.519 8.190 -0.079 0.011 0.446 87 K N -2.728 117.648 120.400 -0.040 0.000 2.286 87 K HA -0.310 4.009 4.320 -0.001 0.000 0.203 87 K C 1.933 178.538 176.600 0.008 0.000 1.045 87 K CA 2.210 58.492 56.287 -0.009 0.000 0.935 87 K CB -0.755 31.735 32.500 -0.017 0.000 0.737 87 K HN -0.670 7.545 8.250 -0.058 0.000 0.460 88 I N -2.562 117.998 120.570 -0.017 0.000 2.406 88 I HA -0.288 3.896 4.170 0.023 0.000 0.249 88 I C 1.899 177.964 176.117 -0.086 0.000 1.122 88 I CA 1.470 62.752 61.300 -0.028 0.000 1.431 88 I CB -0.725 37.258 38.000 -0.028 0.000 1.087 88 I HN -0.842 7.171 8.210 -0.037 0.175 0.424 89 I N -0.310 120.227 120.570 -0.056 0.000 2.163 89 I HA -0.558 3.586 4.170 -0.043 0.000 0.240 89 I C 2.097 178.178 176.117 -0.060 0.000 1.081 89 I CA 4.585 65.857 61.300 -0.047 0.000 1.353 89 I CB -0.284 37.702 38.000 -0.023 0.000 1.054 89 I HN -0.392 7.699 8.210 -0.042 0.094 0.407 90 T N -0.604 113.918 114.554 -0.053 0.000 2.995 90 T HA -0.206 4.127 4.350 -0.029 0.000 0.269 90 T C 1.827 176.469 174.700 -0.097 0.000 1.091 90 T CA 2.828 64.901 62.100 -0.045 0.000 1.128 90 T CB -0.480 68.376 68.868 -0.019 0.000 0.891 90 T HN -0.442 7.773 8.240 -0.042 0.000 0.492 91 G N 0.239 108.932 108.800 -0.180 0.000 2.448 91 G HA2 -0.081 3.662 3.960 -0.362 0.000 0.218 91 G HA3 -0.081 3.655 3.960 -0.532 -0.095 0.218 91 G C 1.169 175.638 174.900 -0.719 0.000 1.135 91 G CA 1.732 46.551 45.100 -0.468 0.000 0.784 91 G HN -0.325 7.681 8.290 -0.130 0.206 0.543 92 L N 0.502 121.481 121.223 -0.407 0.000 2.270 92 L HA -0.155 3.954 4.340 -0.385 0.000 0.210 92 L C 1.628 178.492 176.870 -0.010 0.000 1.104 92 L CA 1.787 56.477 54.840 -0.250 0.000 0.804 92 L CB 0.127 42.101 42.059 -0.142 0.000 0.937 92 L HN -0.434 7.490 8.230 -0.269 0.146 0.450 93 L N -0.779 120.435 121.223 -0.014 0.000 2.005 93 L HA -0.480 3.895 4.340 0.058 0.000 0.207 93 L C 2.051 178.983 176.870 0.103 0.000 1.072 93 L CA 3.860 58.727 54.840 0.045 0.000 0.744 93 L CB -0.589 41.483 42.059 0.021 0.000 0.895 93 L HN -0.575 7.519 8.230 -0.064 0.098 0.433 94 E N -1.227 119.044 120.200 0.119 0.000 2.077 94 E HA -0.316 4.112 4.350 0.130 0.000 0.193 94 E C 2.674 179.556 176.600 0.470 0.000 0.989 94 E CA 3.031 59.569 56.400 0.229 0.000 0.800 94 E CB -0.063 29.794 29.700 0.263 0.000 0.746 94 E HN -0.683 7.709 8.360 0.053 0.000 0.452 95 F N -1.224 118.815 119.950 0.149 0.000 2.250 95 F HA -0.287 4.543 4.527 0.504 0.000 0.301 95 F C 2.413 178.434 175.800 0.368 0.000 1.077 95 F CA 1.874 60.051 58.000 0.295 0.000 1.348 95 F CB -0.537 38.409 39.000 -0.090 0.000 1.040 95 F HN -0.530 8.007 8.300 0.394 0.000 0.509 96 E N -0.813 119.613 120.200 0.376 0.000 2.051 96 E HA -0.362 4.143 4.350 0.258 0.000 0.192 96 E C 2.316 178.997 176.600 0.135 0.000 0.991 96 E CA 3.088 59.624 56.400 0.227 0.000 0.799 96 E CB -0.362 29.420 29.700 0.137 0.000 0.748 96 E HN -0.314 8.070 8.360 0.316 0.166 0.449 97 V N 0.246 120.187 119.914 0.045 0.000 2.407 97 V HA -0.396 3.692 4.120 -0.053 0.000 0.248 97 V C 1.596 177.587 176.094 -0.172 0.000 1.055 97 V CA 2.643 64.873 62.300 -0.118 0.000 1.049 97 V CB -0.579 31.084 31.823 -0.266 0.000 0.662 97 V HN -0.436 7.715 8.190 0.072 0.082 0.455 98 Y N -1.903 118.419 120.300 0.038 0.000 2.439 98 Y HA -0.295 4.205 4.550 -0.084 0.000 0.292 98 Y C 2.387 178.296 175.900 0.014 0.000 1.130 98 Y CA 4.198 62.282 58.100 -0.027 0.000 1.254 98 Y CB -0.668 37.734 38.460 -0.096 0.000 1.000 98 Y HN -0.710 7.519 8.280 0.071 0.094 0.554 99 L N -1.325 119.996 121.223 0.163 0.000 2.217 99 L HA -0.388 3.937 4.340 -0.024 0.000 0.211 99 L C 2.001 178.924 176.870 0.088 0.000 1.107 99 L CA 2.648 57.534 54.840 0.076 0.000 0.783 99 L CB -0.449 41.682 42.059 0.120 0.000 0.919 99 L HN -0.218 7.972 8.230 0.210 0.167 0.442 100 E N -0.707 119.550 120.200 0.095 0.000 2.110 100 E HA -0.329 4.226 4.350 0.059 -0.170 0.193 100 E C 2.519 179.194 176.600 0.126 0.000 0.988 100 E CA 2.528 58.978 56.400 0.082 0.000 0.804 100 E CB -0.687 29.047 29.700 0.057 0.000 0.745 100 E HN -0.470 7.796 8.360 0.086 0.146 0.458 101 Y N -0.487 119.800 120.300 -0.023 0.000 2.128 101 Y HA -0.326 4.203 4.550 -0.035 0.000 0.284 101 Y C 2.214 178.097 175.900 -0.028 0.000 1.154 101 Y CA 3.526 61.611 58.100 -0.025 0.000 1.149 101 Y CB 0.201 38.665 38.460 0.006 0.000 0.976 101 Y HN -0.732 7.573 8.280 0.257 0.129 0.505 102 L N -7.593 113.698 121.223 0.113 0.000 2.611 102 L HA -0.038 4.310 4.340 0.014 0.000 0.229 102 L C 0.052 177.006 176.870 0.140 0.000 1.137 102 L CA -0.107 54.799 54.840 0.111 0.000 0.901 102 L CB -1.175 40.983 42.059 0.164 0.000 1.098 102 L HN -0.694 7.558 8.230 0.163 0.076 0.456 103 Q N -1.485 118.357 119.800 0.070 0.000 2.269 103 Q HA -0.160 4.216 4.340 0.060 0.000 0.201 103 Q C 0.604 176.630 176.000 0.043 0.000 0.946 103 Q CA 2.411 58.247 55.803 0.055 0.000 0.877 103 Q CB 0.782 29.543 28.738 0.039 0.000 0.963 103 Q HN -0.427 7.650 8.270 0.059 0.229 0.472 104 N N -4.239 114.464 118.700 0.006 0.000 2.360 104 N HA 0.141 4.887 4.740 0.009 0.000 0.211 104 N C 0.289 175.762 175.510 -0.061 0.000 1.147 104 N CA 0.480 53.520 53.050 -0.017 0.000 0.866 104 N CB 1.813 40.278 38.487 -0.037 0.000 1.206 104 N HN -0.818 7.552 8.380 -0.018 0.000 0.478 105 R N -1.875 118.538 120.500 -0.145 0.000 2.127 105 R HA -0.277 3.909 4.340 -0.256 0.000 0.238 105 R C 0.414 176.553 176.300 -0.268 0.000 1.134 105 R CA 2.592 58.526 56.100 -0.278 0.000 0.975 105 R CB 0.413 30.440 30.300 -0.454 0.000 0.865 105 R HN -0.818 7.365 8.270 -0.144 0.000 0.447 106 F N -1.209 118.686 119.950 -0.092 0.000 2.509 106 F HA -0.021 4.465 4.527 -0.069 0.000 0.350 106 F C -0.377 175.389 175.800 -0.057 0.000 1.220 106 F CA -0.977 56.981 58.000 -0.069 0.000 1.151 106 F CB -0.951 38.012 39.000 -0.062 0.000 1.379 106 F HN -0.463 7.858 8.300 0.068 0.020 0.610 107 E N 3.443 123.696 120.200 0.088 0.000 2.340 107 E HA -0.089 4.289 4.350 0.047 0.000 0.194 107 E C 0.442 177.081 176.600 0.065 0.000 0.996 107 E CA 1.631 58.061 56.400 0.050 0.000 0.869 107 E CB 0.170 29.869 29.700 -0.001 0.000 0.835 107 E HN 0.040 8.410 8.360 0.017 0.000 0.493 108 S N 1.241 117.003 115.700 0.104 0.000 2.412 108 S HA -0.063 4.435 4.470 0.046 0.000 0.223 108 S C 0.778 175.423 174.600 0.076 0.000 1.048 108 S CA 1.561 59.808 58.200 0.079 0.000 0.954 108 S CB 0.103 63.352 63.200 0.081 0.000 0.840 108 S HN 0.010 8.407 8.310 0.146 0.000 0.503 109 S N 0.120 115.896 115.700 0.126 0.000 2.537 109 S HA 0.205 4.655 4.470 -0.032 0.000 0.246 109 S C 0.391 174.957 174.600 -0.057 0.000 1.036 109 S CA -1.602 56.584 58.200 -0.023 0.000 1.041 109 S CB -0.510 62.591 63.200 -0.166 0.000 0.799 109 S HN -0.160 8.320 8.310 0.283 0.000 0.456 110 E N 1.618 121.848 120.200 0.050 0.000 2.147 110 E HA -0.440 4.078 4.350 0.132 -0.089 0.199 110 E C 1.594 178.179 176.600 -0.026 0.000 1.005 110 E CA 3.602 60.034 56.400 0.052 0.000 0.810 110 E CB -0.028 29.699 29.700 0.046 0.000 0.736 110 E HN 0.181 8.499 8.360 0.074 0.087 0.460 111 E N -2.065 118.108 120.200 -0.045 0.000 2.051 111 E HA -0.362 3.962 4.350 -0.043 0.000 0.192 111 E C 2.631 179.173 176.600 -0.098 0.000 0.991 111 E CA 3.004 59.370 56.400 -0.058 0.000 0.799 111 E CB -0.517 29.155 29.700 -0.047 0.000 0.748 111 E HN 0.291 8.615 8.360 -0.033 0.016 0.449 112 Q N -1.672 118.035 119.800 -0.155 0.000 2.124 112 Q HA -0.284 3.973 4.340 -0.137 0.000 0.202 112 Q C 2.397 178.254 176.000 -0.238 0.000 0.977 112 Q CA 2.602 58.280 55.803 -0.207 0.000 0.850 112 Q CB -0.320 28.235 28.738 -0.306 0.000 0.901 112 Q HN -0.453 7.645 8.270 -0.157 0.078 0.429 113 A N -1.017 121.632 122.820 -0.285 0.000 1.972 113 A HA -0.298 3.893 4.320 -0.215 0.000 0.219 113 A C 2.158 179.700 177.584 -0.070 0.000 1.169 113 A CA 2.866 54.804 52.037 -0.165 0.000 0.635 113 A CB -0.703 18.317 19.000 0.034 0.000 0.810 113 A HN -0.207 7.677 8.150 -0.307 0.082 0.446 114 R N -2.471 117.992 120.500 -0.061 0.000 2.193 114 R HA -0.119 4.206 4.340 -0.025 0.000 0.213 114 R C 1.557 177.819 176.300 -0.063 0.000 1.055 114 R CA 2.488 58.562 56.100 -0.043 0.000 0.995 114 R CB 0.143 30.421 30.300 -0.037 0.000 0.893 114 R HN -0.192 7.919 8.270 -0.073 0.115 0.459 115 A N -1.050 121.721 122.820 -0.081 0.000 2.016 115 A HA -0.079 4.165 4.320 -0.127 0.000 0.217 115 A C 1.898 179.440 177.584 -0.069 0.000 1.162 115 A CA 2.593 54.572 52.037 -0.096 0.000 0.662 115 A CB -0.651 18.304 19.000 -0.075 0.000 0.812 115 A HN -0.599 7.328 8.150 -0.092 0.168 0.450 116 V N -0.691 119.196 119.914 -0.045 0.000 2.825 116 V HA -0.251 3.897 4.120 0.048 0.000 0.246 116 V C 0.818 176.934 176.094 0.036 0.000 1.068 116 V CA 2.315 64.619 62.300 0.006 0.000 1.088 116 V CB 0.516 32.318 31.823 -0.036 0.000 0.733 116 V HN -0.656 7.369 8.190 -0.069 0.123 0.468 117 Q N 0.277 120.082 119.800 0.008 0.000 2.033 117 Q HA -0.135 4.258 4.340 0.089 0.000 0.196 117 Q C 2.189 178.204 176.000 0.025 0.000 0.970 117 Q CA 3.051 58.878 55.803 0.040 0.000 0.828 117 Q CB 0.322 29.076 28.738 0.026 0.000 0.895 117 Q HN -0.573 7.684 8.270 -0.020 0.000 0.440 118 M N -1.906 117.684 119.600 -0.016 0.000 2.082 118 M HA -0.364 4.103 4.480 -0.022 0.000 0.258 118 M C 2.468 178.730 176.300 -0.064 0.000 1.069 118 M CA 3.755 59.030 55.300 -0.041 0.000 1.102 118 M CB -0.608 31.949 32.600 -0.072 0.000 1.336 118 M HN -0.367 7.907 8.290 -0.027 0.000 0.404 119 S N -1.216 114.436 115.700 -0.080 0.000 2.355 119 S HA -0.301 4.068 4.470 -0.168 0.000 0.222 119 S C 1.670 176.249 174.600 -0.036 0.000 1.031 119 S CA 3.777 61.917 58.200 -0.100 0.000 0.993 119 S CB -0.026 63.123 63.200 -0.084 0.000 0.859 119 S HN -0.268 7.995 8.310 -0.076 0.002 0.453 120 T N 0.463 115.050 114.554 0.055 0.000 2.897 120 T HA -0.352 4.058 4.350 0.100 0.000 0.271 120 T C 1.999 176.736 174.700 0.061 0.000 1.084 120 T CA 3.421 65.589 62.100 0.113 0.000 1.123 120 T CB -0.629 68.400 68.868 0.267 0.000 0.865 120 T HN -0.352 7.932 8.240 0.073 0.000 0.496 121 K N 0.477 120.895 120.400 0.031 0.000 2.211 121 K HA -0.007 4.343 4.320 0.049 0.000 0.201 121 K C 1.621 178.218 176.600 -0.006 0.000 1.052 121 K CA 2.546 58.850 56.287 0.028 0.000 0.973 121 K CB -0.160 32.358 32.500 0.028 0.000 0.766 121 K HN -0.364 7.736 8.250 0.018 0.161 0.466 122 V N 0.253 120.109 119.914 -0.097 0.000 2.568 122 V HA -0.318 3.707 4.120 -0.158 0.000 0.253 122 V C 1.857 177.772 176.094 -0.298 0.000 1.072 122 V CA 3.692 65.818 62.300 -0.289 0.000 1.084 122 V CB -0.891 30.629 31.823 -0.505 0.000 0.676 122 V HN -0.750 7.275 8.190 -0.096 0.108 0.469 123 L N -1.899 119.245 121.223 -0.133 0.000 2.209 123 L HA -0.164 4.163 4.340 -0.020 0.000 0.207 123 L C 2.274 179.184 176.870 0.066 0.000 1.094 123 L CA 1.676 56.501 54.840 -0.026 0.000 0.790 123 L CB -1.408 40.638 42.059 -0.021 0.000 0.932 123 L HN -0.533 7.610 8.230 -0.096 0.030 0.447 124 I N -0.453 120.149 120.570 0.053 0.000 2.286 124 I HA -0.619 3.575 4.170 0.041 0.000 0.248 124 I C 2.256 178.434 176.117 0.101 0.000 1.115 124 I CA 4.505 65.842 61.300 0.061 0.000 1.392 124 I CB -0.464 37.567 38.000 0.051 0.000 1.065 124 I HN -0.836 7.297 8.210 0.031 0.096 0.418 125 Q N -0.844 119.051 119.800 0.159 0.000 2.123 125 Q HA -0.200 4.208 4.340 0.113 0.000 0.196 125 Q C 2.758 178.909 176.000 0.253 0.000 0.958 125 Q CA 3.052 58.968 55.803 0.188 0.000 0.841 125 Q CB 0.400 29.269 28.738 0.219 0.000 0.915 125 Q HN -0.313 8.051 8.270 0.157 0.000 0.455 126 F N -0.951 119.002 119.950 0.006 0.000 2.333 126 F HA -0.235 4.296 4.527 0.005 0.000 0.300 126 F C 2.043 177.844 175.800 0.002 0.000 1.083 126 F CA 2.967 60.971 58.000 0.006 0.000 1.395 126 F CB -0.529 38.478 39.000 0.011 0.000 1.056 126 F HN -0.361 8.308 8.300 0.614 0.000 0.529 127 L N -1.244 120.088 121.223 0.182 0.000 2.130 127 L HA -0.375 4.014 4.340 0.082 0.000 0.200 127 L C 1.555 178.452 176.870 0.045 0.000 1.075 127 L CA 2.571 57.464 54.840 0.088 0.000 0.768 127 L CB -0.159 41.937 42.059 0.062 0.000 0.933 127 L HN -0.173 8.138 8.230 0.200 0.039 0.451 128 Q N -2.901 116.925 119.800 0.044 0.000 2.248 128 Q HA -0.393 3.955 4.340 0.012 0.000 0.208 128 Q C 1.786 177.789 176.000 0.004 0.000 0.984 128 Q CA 2.628 58.444 55.803 0.021 0.000 0.875 128 Q CB -0.067 28.685 28.738 0.024 0.000 0.910 128 Q HN -0.566 7.741 8.270 0.063 0.000 0.433 129 K N -3.986 116.412 120.400 -0.003 0.000 2.078 129 K HA -0.057 4.242 4.320 -0.034 0.000 0.203 129 K C 0.582 177.155 176.600 -0.044 0.000 1.043 129 K CA 1.371 57.634 56.287 -0.041 0.000 0.960 129 K CB 0.775 33.219 32.500 -0.093 0.000 0.761 129 K HN -0.351 7.870 8.250 0.018 0.039 0.448 130 K N -3.277 117.100 120.400 -0.038 0.000 2.520 130 K HA 0.037 4.334 4.320 -0.038 0.000 0.205 130 K C 0.805 177.401 176.600 -0.006 0.000 1.035 130 K CA -0.257 56.014 56.287 -0.028 0.000 1.188 130 K CB -0.257 32.229 32.500 -0.023 0.000 0.894 130 K HN -0.481 7.646 8.250 -0.027 0.107 0.497 131 A N 1.752 124.569 122.820 -0.005 0.000 3.117 131 A HA 0.115 4.434 4.320 -0.001 0.000 0.255 131 A C -1.807 175.770 177.584 -0.011 0.000 1.583 131 A CA -0.994 51.041 52.037 -0.004 0.000 1.234 131 A CB -1.449 17.549 19.000 -0.002 0.000 1.076 131 A HN -0.062 7.978 8.150 -0.008 0.104 0.653 132 K N 0.111 120.504 120.400 -0.012 0.000 2.414 132 K HA -0.242 4.069 4.320 -0.015 0.000 0.272 132 K C -0.055 176.536 176.600 -0.014 0.000 0.993 132 K CA 0.391 56.670 56.287 -0.014 0.000 0.964 132 K CB 0.081 32.573 32.500 -0.013 0.000 0.925 132 K HN -0.635 7.516 8.250 -0.011 0.093 0.487 133 N N -0.778 117.913 118.700 -0.015 0.000 2.740 133 N HA -0.302 4.428 4.740 -0.016 0.000 0.248 133 N C -1.768 173.730 175.510 -0.020 0.000 1.062 133 N CA 0.850 53.890 53.050 -0.017 0.000 0.704 133 N CB -0.716 37.760 38.487 -0.017 0.000 0.968 133 N HN 0.311 8.683 8.380 -0.014 0.000 0.547 134 L N -1.040 120.172 121.223 -0.018 0.000 2.532 134 L HA 0.319 4.644 4.340 -0.025 0.000 0.245 134 L C -0.530 176.330 176.870 -0.017 0.000 1.319 134 L CA 0.297 55.125 54.840 -0.020 0.000 1.365 134 L CB 2.641 44.689 42.059 -0.018 0.000 1.736 134 L HN -0.611 7.604 8.230 -0.016 0.005 0.517 135 D N -2.831 117.560 120.400 -0.016 0.000 2.480 135 D HA 0.094 4.727 4.640 -0.012 0.000 0.276 135 D C -0.545 175.749 176.300 -0.010 0.000 1.294 135 D CA 0.238 54.231 54.000 -0.013 0.000 0.829 135 D CB 0.511 41.302 40.800 -0.014 0.000 1.242 135 D HN 0.293 8.653 8.370 -0.016 0.000 0.513 136 A N -0.144 122.671 122.820 -0.008 0.000 3.907 136 A HA -0.362 3.957 4.320 -0.002 0.000 0.257 136 A C -1.344 176.237 177.584 -0.005 0.000 0.945 136 A CA 1.343 53.378 52.037 -0.004 0.000 1.394 136 A CB -1.200 17.798 19.000 -0.003 0.000 1.011 136 A HN 0.159 8.303 8.150 -0.010 0.000 0.829 137 I N -5.068 115.497 120.570 -0.009 0.000 5.852 137 I HA -0.453 3.710 4.170 -0.012 0.000 0.156 137 I C -0.918 175.196 176.117 -0.006 0.000 1.816 137 I CA 0.280 61.574 61.300 -0.010 0.000 2.055 137 I CB -1.868 36.123 38.000 -0.015 0.000 3.396 137 I HN 0.181 8.256 8.210 -0.010 0.129 0.179 138 T N -3.678 110.875 114.554 -0.003 0.000 0.560 138 T HA -0.327 4.024 4.350 0.001 0.000 0.774 138 T C -0.438 174.264 174.700 0.002 0.000 0.992 138 T CA 1.605 63.705 62.100 0.001 0.000 4.074 138 T CB -0.301 68.568 68.868 0.001 0.000 2.302 138 T HN -0.257 7.925 8.240 -0.003 0.057 0.398 139 T N -0.306 114.251 114.554 0.005 0.000 2.907 139 T HA 0.109 4.463 4.350 0.007 0.000 0.344 139 T C -2.483 172.223 174.700 0.010 0.000 1.675 139 T CA -1.894 60.210 62.100 0.008 0.000 1.076 139 T CB 1.825 70.699 68.868 0.010 0.000 1.483 139 T HN -0.181 8.062 8.240 0.005 0.000 0.487 140 P HA 0.071 4.500 4.420 0.014 0.000 0.276 140 P C -1.067 176.237 177.300 0.007 0.000 1.253 140 P CA -0.373 62.735 63.100 0.013 0.000 0.766 140 P CB 0.615 32.328 31.700 0.021 0.000 0.845 141 D N 4.210 124.613 120.400 0.005 0.000 2.515 141 D HA -0.144 4.498 4.640 0.003 0.000 0.232 141 D C 0.540 176.838 176.300 -0.003 0.000 1.157 141 D CA -0.635 53.366 54.000 0.002 0.000 0.871 141 D CB 1.502 42.303 40.800 0.002 0.000 1.200 141 D HN 0.051 8.425 8.370 0.007 0.000 0.466 142 P HA -0.014 4.398 4.420 -0.013 0.000 0.227 142 P C 0.208 177.502 177.300 -0.011 0.000 1.161 142 P CA 1.541 64.636 63.100 -0.008 0.000 0.788 142 P CB 0.494 32.192 31.700 -0.003 0.000 0.822 143 T N -2.174 112.376 114.554 -0.006 0.000 2.812 143 T HA -0.207 4.139 4.350 -0.006 0.000 0.264 143 T C 1.738 176.433 174.700 -0.008 0.000 1.042 143 T CA 3.990 66.086 62.100 -0.006 0.000 1.140 143 T CB -1.073 67.794 68.868 -0.002 0.000 0.870 143 T HN -0.529 7.826 8.240 -0.004 -0.117 0.445 144 T N 3.440 117.990 114.554 -0.008 0.000 2.857 144 T HA -0.216 4.131 4.350 -0.006 0.000 0.266 144 T C 1.847 176.534 174.700 -0.021 0.000 1.048 144 T CA 4.474 66.569 62.100 -0.008 0.000 1.139 144 T CB -0.510 68.357 68.868 -0.001 0.000 0.874 144 T HN -0.367 7.870 8.240 -0.005 0.000 0.455 145 N N 1.206 119.889 118.700 -0.029 0.000 2.453 145 N HA -0.274 4.421 4.740 -0.074 0.000 0.183 145 N C 1.254 176.723 175.510 -0.068 0.000 1.041 145 N CA 2.869 55.883 53.050 -0.061 0.000 0.900 145 N CB 0.048 38.498 38.487 -0.062 0.000 0.961 145 N HN -0.346 8.021 8.380 -0.021 0.000 0.443 146 A N -0.852 121.945 122.820 -0.040 0.000 2.014 146 A HA -0.083 4.216 4.320 -0.035 0.000 0.218 146 A C 1.814 179.381 177.584 -0.028 0.000 1.163 146 A CA 2.713 54.732 52.037 -0.031 0.000 0.652 146 A CB -0.742 18.249 19.000 -0.015 0.000 0.808 146 A HN -0.210 7.743 8.150 -0.028 0.181 0.449 147 S N -0.998 114.687 115.700 -0.026 0.000 2.406 147 S HA -0.139 4.325 4.470 -0.010 0.000 0.224 147 S C 1.833 176.415 174.600 -0.030 0.000 1.030 147 S CA 2.556 60.745 58.200 -0.018 0.000 0.958 147 S CB 0.074 63.269 63.200 -0.009 0.000 0.811 147 S HN -0.599 7.555 8.310 -0.025 0.141 0.489 148 L N 2.338 123.529 121.223 -0.053 0.000 2.017 148 L HA -0.258 4.058 4.340 -0.039 0.000 0.208 148 L C 1.046 177.840 176.870 -0.126 0.000 1.073 148 L CA 3.200 57.993 54.840 -0.079 0.000 0.745 148 L CB -0.222 41.769 42.059 -0.114 0.000 0.894 148 L HN -0.650 7.470 8.230 -0.054 0.079 0.432 149 L N -2.603 118.530 121.223 -0.150 0.000 2.046 149 L HA -0.264 3.925 4.340 -0.251 0.000 0.208 149 L C 1.807 178.664 176.870 -0.021 0.000 1.077 149 L CA 3.345 58.105 54.840 -0.133 0.000 0.747 149 L CB -0.776 41.234 42.059 -0.082 0.000 0.896 149 L HN -0.264 7.883 8.230 -0.137 0.000 0.432 150 T N -1.660 112.889 114.554 -0.009 0.000 2.929 150 T HA -0.306 4.070 4.350 0.043 0.000 0.271 150 T C 1.805 176.520 174.700 0.025 0.000 1.085 150 T CA 3.675 65.788 62.100 0.021 0.000 1.125 150 T CB -0.373 68.501 68.868 0.011 0.000 0.874 150 T HN -0.416 7.738 8.240 -0.027 0.070 0.494 151 K N 0.825 121.226 120.400 0.002 0.000 2.137 151 K HA -0.140 4.195 4.320 0.024 0.000 0.202 151 K C 1.324 177.936 176.600 0.020 0.000 1.052 151 K CA 1.991 58.286 56.287 0.012 0.000 0.961 151 K CB -0.090 32.412 32.500 0.004 0.000 0.741 151 K HN -0.699 7.356 8.250 -0.022 0.181 0.452 152 L N -3.811 117.395 121.223 -0.029 0.000 2.093 152 L HA -0.257 4.073 4.340 -0.016 0.000 0.208 152 L C 2.765 179.748 176.870 0.187 0.000 1.085 152 L CA 2.502 57.312 54.840 -0.049 0.000 0.755 152 L CB -0.136 41.583 42.059 -0.566 0.000 0.904 152 L HN -0.357 7.740 8.230 -0.075 0.088 0.435 153 Q N -3.726 116.204 119.800 0.217 0.000 2.398 153 Q HA -0.131 4.366 4.340 0.262 0.000 0.204 153 Q C 0.570 176.637 176.000 0.112 0.000 0.932 153 Q CA 1.305 57.236 55.803 0.213 0.000 0.916 153 Q CB 0.673 29.519 28.738 0.181 0.000 1.024 153 Q HN -0.480 7.866 8.270 0.147 0.012 0.504 154 A N -2.038 120.833 122.820 0.085 0.000 2.302 154 A HA -0.000 4.351 4.320 0.052 0.000 0.219 154 A C -0.237 177.384 177.584 0.063 0.000 1.243 154 A CA 0.039 52.111 52.037 0.059 0.000 0.856 154 A CB 0.077 19.102 19.000 0.042 0.000 0.893 154 A HN -0.552 7.470 8.150 0.081 0.176 0.491 155 Q N -1.401 118.449 119.800 0.083 0.000 2.205 155 Q HA 0.058 4.441 4.340 0.072 0.000 0.249 155 Q C -0.678 175.378 176.000 0.095 0.000 0.948 155 Q CA -1.011 54.845 55.803 0.088 0.000 0.895 155 Q CB 1.378 30.181 28.738 0.109 0.000 1.249 155 Q HN -0.743 7.490 8.270 0.103 0.098 0.458 156 N N 0.774 119.532 118.700 0.098 0.000 2.237 156 N HA -0.229 4.559 4.740 0.079 0.000 0.222 156 N C 1.227 176.815 175.510 0.131 0.000 1.311 156 N CA 1.016 54.130 53.050 0.105 0.000 0.880 156 N CB 0.840 39.394 38.487 0.112 0.000 1.106 156 N HN 0.265 8.700 8.380 0.092 0.000 0.435 157 Q N 0.776 120.646 119.800 0.117 0.000 2.181 157 Q HA -0.291 4.083 4.340 0.056 0.000 0.205 157 Q C 1.982 178.056 176.000 0.123 0.000 0.980 157 Q CA 4.087 59.943 55.803 0.089 0.000 0.862 157 Q CB 0.062 28.838 28.738 0.063 0.000 0.905 157 Q HN 0.561 8.893 8.270 0.103 0.000 0.429 158 W N -0.892 120.411 121.300 0.006 0.000 2.381 158 W HA -0.251 4.408 4.660 -0.002 0.000 0.321 158 W C 1.030 177.558 176.519 0.016 0.000 1.196 158 W CA 3.267 60.615 57.345 0.004 0.000 1.304 158 W CB -0.369 29.092 29.460 0.002 0.000 1.166 158 W HN 0.195 8.546 8.180 0.325 0.024 0.473 159 L N -2.660 118.841 121.223 0.464 0.000 2.349 159 L HA -0.447 4.128 4.340 0.391 0.000 0.220 159 L C 2.357 179.334 176.870 0.179 0.000 1.130 159 L CA 2.623 57.652 54.840 0.315 0.000 0.791 159 L CB -0.557 41.635 42.059 0.222 0.000 0.918 159 L HN -0.163 8.336 8.230 0.449 0.000 0.444 160 Q N 0.038 119.923 119.800 0.143 0.000 2.020 160 Q HA -0.316 4.145 4.340 0.201 0.000 0.198 160 Q C 2.205 178.252 176.000 0.078 0.000 0.974 160 Q CA 3.375 59.258 55.803 0.132 0.000 0.829 160 Q CB 0.008 28.796 28.738 0.084 0.000 0.894 160 Q HN -0.184 8.018 8.270 0.152 0.159 0.433 161 D N -0.878 119.506 120.400 -0.027 0.000 2.218 161 D HA -0.211 4.377 4.640 -0.085 0.000 0.204 161 D C 2.063 178.329 176.300 -0.057 0.000 0.976 161 D CA 2.742 56.684 54.000 -0.097 0.000 0.853 161 D CB 0.096 40.768 40.800 -0.214 0.000 0.939 161 D HN -0.550 7.794 8.370 -0.042 0.000 0.481 162 M N -1.168 118.412 119.600 -0.033 0.000 2.156 162 M HA -0.118 4.366 4.480 0.008 0.000 0.264 162 M C 1.144 177.525 176.300 0.135 0.000 1.067 162 M CA 2.656 57.982 55.300 0.044 0.000 1.131 162 M CB -0.415 32.236 32.600 0.086 0.000 1.368 162 M HN -0.545 7.604 8.290 -0.031 0.122 0.416 163 T N 2.570 117.205 114.554 0.135 0.000 2.665 163 T HA -0.419 3.973 4.350 0.070 0.000 0.268 163 T C 2.271 177.048 174.700 0.129 0.000 1.035 163 T CA 4.670 66.844 62.100 0.123 0.000 1.151 163 T CB -1.035 67.928 68.868 0.159 0.000 0.862 163 T HN -0.200 8.039 8.240 0.136 0.083 0.438 164 T N 1.090 115.754 114.554 0.184 0.000 2.833 164 T HA -0.335 4.115 4.350 0.168 0.000 0.269 164 T C 0.965 175.701 174.700 0.059 0.000 1.054 164 T CA 4.700 66.873 62.100 0.121 0.000 1.135 164 T CB -0.444 68.436 68.868 0.020 0.000 0.869 164 T HN -0.553 7.803 8.240 0.194 0.000 0.466 165 H N 3.686 122.752 119.070 -0.008 0.000 2.253 165 H HA -0.242 4.309 4.556 -0.008 0.000 0.299 165 H C 1.909 177.229 175.328 -0.014 0.000 1.064 165 H CA 3.571 59.611 56.048 -0.013 0.000 1.264 165 H CB 0.203 29.952 29.762 -0.021 0.000 1.371 165 H HN -0.913 7.352 8.280 0.174 0.120 0.493 166 L N -0.822 120.258 121.223 -0.239 0.000 2.137 166 L HA -0.358 3.701 4.340 -0.468 0.000 0.213 166 L C 2.295 179.015 176.870 -0.250 0.000 1.085 166 L CA 2.711 57.384 54.840 -0.278 0.000 0.760 166 L CB -0.948 41.077 42.059 -0.057 0.000 0.893 166 L HN -0.366 7.946 8.230 0.137 0.000 0.434 167 I N -1.174 119.264 120.570 -0.220 0.000 2.127 167 I HA -0.616 3.316 4.170 -0.396 0.000 0.241 167 I C 1.735 177.730 176.117 -0.204 0.000 1.075 167 I CA 4.540 65.672 61.300 -0.280 0.000 1.334 167 I CB -0.147 37.716 38.000 -0.228 0.000 1.040 167 I HN -0.471 7.632 8.210 -0.148 0.018 0.405 168 L N -3.019 118.090 121.223 -0.190 0.000 2.353 168 L HA -0.366 3.892 4.340 -0.136 0.000 0.220 168 L C 2.387 179.234 176.870 -0.039 0.000 1.133 168 L CA 2.906 57.679 54.840 -0.112 0.000 0.798 168 L CB -1.016 40.997 42.059 -0.077 0.000 0.922 168 L HN -0.626 7.499 8.230 -0.174 0.000 0.445 169 R N -0.626 119.789 120.500 -0.140 0.000 2.090 169 R HA -0.343 3.959 4.340 -0.065 0.000 0.228 169 R C 1.861 178.195 176.300 0.055 0.000 1.110 169 R CA 3.626 59.668 56.100 -0.098 0.000 0.973 169 R CB -0.169 29.987 30.300 -0.240 0.000 0.869 169 R HN -0.170 7.773 8.270 -0.237 0.186 0.440 170 S N -0.346 115.401 115.700 0.079 0.000 2.362 170 S HA -0.205 4.448 4.470 0.306 0.000 0.221 170 S C 1.986 176.801 174.600 0.360 0.000 1.032 170 S CA 3.861 62.210 58.200 0.249 0.000 0.973 170 S CB -0.082 63.212 63.200 0.156 0.000 0.849 170 S HN -0.370 7.840 8.310 -0.016 0.090 0.465 171 F N 0.355 120.323 119.950 0.030 0.000 2.091 171 F HA -0.430 4.343 4.527 0.408 0.000 0.299 171 F C 2.235 178.142 175.800 0.178 0.000 1.103 171 F CA 3.443 61.541 58.000 0.163 0.000 1.228 171 F CB -0.207 38.795 39.000 0.004 0.000 0.984 171 F HN -0.324 8.248 8.300 0.454 0.000 0.477 172 K N -1.410 119.164 120.400 0.290 0.000 1.978 172 K HA -0.367 4.060 4.320 0.179 0.000 0.214 172 K C 2.241 178.947 176.600 0.176 0.000 1.049 172 K CA 3.034 59.434 56.287 0.187 0.000 0.939 172 K CB -0.296 32.278 32.500 0.122 0.000 0.721 172 K HN -0.522 7.889 8.250 0.267 -0.001 0.441 173 E N -1.144 119.162 120.200 0.177 0.000 2.005 173 E HA -0.255 4.170 4.350 0.125 0.000 0.191 173 E C 2.167 178.882 176.600 0.191 0.000 0.987 173 E CA 2.535 59.030 56.400 0.158 0.000 0.814 173 E CB 0.066 29.849 29.700 0.139 0.000 0.772 173 E HN -0.792 7.672 8.360 0.173 0.000 0.453 174 F N -0.046 119.969 119.950 0.109 0.000 2.053 174 F HA -0.393 4.158 4.527 0.040 0.000 0.295 174 F C 2.390 178.179 175.800 -0.017 0.000 1.102 174 F CA 3.693 61.728 58.000 0.059 0.000 1.225 174 F CB -0.227 38.867 39.000 0.155 0.000 0.961 174 F HN -0.267 8.260 8.300 0.379 0.000 0.495 175 L N -3.412 118.013 121.223 0.337 0.000 2.046 175 L HA -0.495 3.933 4.340 0.147 0.000 0.208 175 L C 2.122 179.056 176.870 0.108 0.000 1.077 175 L CA 3.279 58.221 54.840 0.169 0.000 0.747 175 L CB -0.604 41.537 42.059 0.138 0.000 0.896 175 L HN -0.714 7.734 8.230 0.363 0.000 0.432 176 Q N -0.984 118.882 119.800 0.111 0.000 2.029 176 Q HA -0.466 3.913 4.340 0.064 0.000 0.209 176 Q C 2.725 178.745 176.000 0.032 0.000 0.999 176 Q CA 3.601 59.446 55.803 0.071 0.000 0.857 176 Q CB -0.447 28.340 28.738 0.081 0.000 0.926 176 Q HN -0.535 7.753 8.270 0.147 0.070 0.415 177 S N -0.760 114.943 115.700 0.004 0.000 2.400 177 S HA -0.405 4.036 4.470 -0.049 0.000 0.232 177 S C 1.674 176.213 174.600 -0.101 0.000 1.025 177 S CA 3.610 61.758 58.200 -0.087 0.000 0.993 177 S CB -0.249 62.815 63.200 -0.228 0.000 0.808 177 S HN -0.331 7.993 8.310 0.024 0.000 0.478 178 S N 1.698 117.363 115.700 -0.059 0.000 2.382 178 S HA -0.332 4.098 4.470 -0.065 0.000 0.228 178 S C 1.532 176.129 174.600 -0.005 0.000 1.027 178 S CA 3.007 61.188 58.200 -0.032 0.000 0.991 178 S CB -0.173 63.037 63.200 0.016 0.000 0.823 178 S HN -0.587 7.588 8.310 -0.025 0.121 0.469 179 L N 1.502 122.730 121.223 0.008 0.000 2.044 179 L HA -0.221 4.201 4.340 0.022 -0.069 0.205 179 L C 2.285 179.161 176.870 0.011 0.000 1.075 179 L CA 3.168 58.018 54.840 0.017 0.000 0.747 179 L CB -0.079 41.993 42.059 0.022 0.000 0.903 179 L HN -0.526 7.598 8.230 0.014 0.115 0.435 180 R N -1.840 118.658 120.500 -0.003 0.000 2.237 180 R HA -0.324 4.004 4.340 -0.020 0.000 0.219 180 R C 2.348 178.651 176.300 0.004 0.000 1.080 180 R CA 3.160 59.248 56.100 -0.019 0.000 0.995 180 R CB -0.280 29.998 30.300 -0.036 0.000 0.875 180 R HN -0.499 7.768 8.270 -0.005 0.000 0.462 181 A N -0.212 122.636 122.820 0.047 0.000 1.975 181 A HA -0.121 4.458 4.320 0.431 0.000 0.215 181 A C 1.245 178.927 177.584 0.164 0.000 1.170 181 A CA 2.678 54.830 52.037 0.191 0.000 0.656 181 A CB -0.243 18.796 19.000 0.065 0.000 0.821 181 A HN -0.148 7.847 8.150 0.008 0.160 0.449 182 L N -2.481 118.786 121.223 0.074 0.000 2.240 182 L HA -0.184 4.189 4.340 0.056 0.000 0.211 182 L C 1.256 178.164 176.870 0.063 0.000 1.106 182 L CA 2.531 57.406 54.840 0.058 0.000 0.793 182 L CB 0.057 42.138 42.059 0.038 0.000 0.927 182 L HN -0.582 7.582 8.230 0.046 0.094 0.446 183 R N -3.055 117.476 120.500 0.053 0.000 2.140 183 R HA -0.213 4.146 4.340 0.033 0.000 0.213 183 R C 1.813 178.136 176.300 0.038 0.000 1.059 183 R CA 1.701 57.821 56.100 0.033 0.000 1.000 183 R CB 0.444 30.749 30.300 0.008 0.000 0.910 183 R HN -0.595 7.677 8.270 0.047 0.026 0.455 184 Q N -2.715 117.119 119.800 0.058 0.000 2.311 184 Q HA -0.151 4.170 4.340 -0.031 0.000 0.203 184 Q C 0.620 176.766 176.000 0.243 0.000 0.954 184 Q CA 0.925 56.751 55.803 0.039 0.000 0.885 184 Q CB 0.600 29.158 28.738 -0.300 0.000 0.963 184 Q HN -0.578 7.739 8.270 0.079 0.000 0.471 185 M N 0.000 119.756 119.600 0.260 0.000 2.572 185 M HA 0.000 4.605 4.480 0.209 0.000 0.227 185 M CA 0.000 55.404 55.300 0.174 0.000 0.988 185 M CB 0.000 32.647 32.600 0.079 0.000 1.302 185 M HN 0.000 8.398 8.290 0.227 0.028 0.411