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 1jfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEALFKEID VNGDGAVSYE EVKAFVSKKR AIKNEQLLQL IFKSIDADGN DATA SEQUENCE GEIDQNEFAK FYGSIQGQDL SDDKIGLKVL YKLMDVDGDG KLTKEEVTSF DATA SEQUENCE FKKHGIEKVA EQVMKADANG DGYITLEEFL EFSL 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 4.516 4.480 0.059 0.000 0.227 1 M C 0.000 176.369 176.300 0.116 0.000 1.140 1 M CA 0.000 55.343 55.300 0.073 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 A N 2.306 125.175 122.820 0.083 0.000 1.840 2 A HA -0.174 4.262 4.320 0.194 0.000 0.214 2 A C 1.491 179.193 177.584 0.196 0.000 1.198 2 A CA 2.694 54.800 52.037 0.114 0.000 0.608 2 A CB -0.201 18.769 19.000 -0.050 0.000 0.839 2 A HN 0.373 8.546 8.150 0.038 0.000 0.443 3 E N -0.497 119.766 120.200 0.105 0.000 2.051 3 E HA -0.198 4.196 4.350 0.073 0.000 0.192 3 E C 2.092 178.800 176.600 0.180 0.000 0.991 3 E CA 2.917 59.376 56.400 0.098 0.000 0.799 3 E CB -0.845 28.863 29.700 0.015 0.000 0.748 3 E HN 0.432 8.825 8.360 0.055 0.000 0.449 4 A N -2.027 120.874 122.820 0.135 0.000 1.997 4 A HA -0.195 4.189 4.320 0.106 0.000 0.221 4 A C 2.374 180.049 177.584 0.151 0.000 1.172 4 A CA 2.803 54.913 52.037 0.121 0.000 0.645 4 A CB -1.012 18.040 19.000 0.087 0.000 0.813 4 A HN 0.384 8.597 8.150 0.104 0.000 0.454 5 L N -1.689 119.675 121.223 0.235 0.000 2.044 5 L HA -0.238 4.239 4.340 0.229 0.000 0.205 5 L C 1.328 178.415 176.870 0.361 0.000 1.075 5 L CA 3.227 58.276 54.840 0.349 0.000 0.747 5 L CB -0.196 42.193 42.059 0.549 0.000 0.903 5 L HN -0.720 7.520 8.230 0.251 0.141 0.435 6 F N 0.322 120.264 119.950 -0.014 0.000 2.095 6 F HA -0.509 3.487 4.527 -0.885 0.000 0.298 6 F C 1.238 176.867 175.800 -0.286 0.000 1.104 6 F CA 3.774 61.435 58.000 -0.565 0.000 1.232 6 F CB 0.000 38.486 39.000 -0.858 0.000 0.987 6 F HN -0.483 7.931 8.300 0.314 0.075 0.475 7 K N -2.853 117.485 120.400 -0.103 0.000 2.103 7 K HA -0.320 3.675 4.320 -0.542 0.000 0.204 7 K C 1.821 178.326 176.600 -0.158 0.000 1.052 7 K CA 2.484 58.654 56.287 -0.195 0.000 0.945 7 K CB -0.853 31.697 32.500 0.083 0.000 0.722 7 K HN 0.177 8.578 8.250 0.251 0.000 0.443 8 E N 0.060 120.236 120.200 -0.040 0.000 2.023 8 E HA -0.356 3.982 4.350 -0.020 0.000 0.196 8 E C 1.955 178.530 176.600 -0.042 0.000 1.003 8 E CA 2.566 58.957 56.400 -0.015 0.000 0.809 8 E CB 0.253 29.975 29.700 0.037 0.000 0.755 8 E HN -0.516 7.671 8.360 0.029 0.190 0.449 9 I N -2.798 117.765 120.570 -0.012 0.000 2.248 9 I HA -0.344 3.834 4.170 0.015 0.000 0.248 9 I C 0.739 176.800 176.117 -0.094 0.000 1.107 9 I CA 1.960 63.262 61.300 0.004 0.000 1.373 9 I CB -0.241 37.872 38.000 0.189 0.000 1.055 9 I HN 0.191 8.330 8.210 0.054 0.103 0.418 10 D N 0.162 120.428 120.400 -0.223 0.000 2.597 10 D HA -0.106 4.687 4.640 -0.203 -0.275 0.228 10 D C 1.533 177.748 176.300 -0.140 0.000 1.120 10 D CA -1.115 52.739 54.000 -0.243 0.000 1.083 10 D CB -1.569 38.978 40.800 -0.422 0.000 1.116 10 D HN -0.571 7.506 8.370 -0.314 0.105 0.487 11 V N 4.324 124.185 119.914 -0.089 0.000 2.380 11 V HA -0.557 3.532 4.120 -0.052 0.000 0.251 11 V C 1.152 177.213 176.094 -0.055 0.000 1.063 11 V CA 3.431 65.696 62.300 -0.058 0.000 1.055 11 V CB -0.074 31.725 31.823 -0.041 0.000 0.657 11 V HN 0.192 8.301 8.190 -0.079 0.034 0.455 12 N N -2.197 116.466 118.700 -0.061 0.000 2.137 12 N HA -0.280 4.439 4.740 -0.035 0.000 0.190 12 N C 0.394 175.876 175.510 -0.047 0.000 1.017 12 N CA 1.521 54.542 53.050 -0.048 0.000 0.859 12 N CB 0.114 38.572 38.487 -0.049 0.000 1.002 12 N HN -0.126 8.226 8.380 -0.070 -0.014 0.428 13 G N -0.565 108.194 108.800 -0.069 0.000 2.385 13 G HA2 -0.260 3.690 3.960 -0.073 0.000 0.294 13 G HA3 -0.260 3.677 3.960 -0.038 0.000 0.294 13 G C -0.927 173.952 174.900 -0.035 0.000 1.070 13 G CA 0.550 45.617 45.100 -0.055 0.000 1.172 13 G HN -0.138 8.263 8.290 -0.099 -0.170 0.516 14 D N 0.344 120.718 120.400 -0.044 0.000 2.626 14 D HA -0.038 4.601 4.640 -0.003 0.000 0.274 14 D C 1.132 177.446 176.300 0.023 0.000 1.045 14 D CA -0.416 53.577 54.000 -0.011 0.000 0.925 14 D CB 1.575 42.368 40.800 -0.011 0.000 1.260 14 D HN 0.043 8.916 8.370 -0.084 -0.553 0.490 15 G N -1.447 107.365 108.800 0.021 0.000 2.247 15 G HA2 -0.274 3.854 3.960 0.281 0.000 0.111 15 G HA3 -0.274 3.786 3.960 0.167 0.000 0.111 15 G C -1.978 173.113 174.900 0.319 0.000 1.045 15 G CA 0.024 45.233 45.100 0.182 0.000 0.715 15 G HN 0.201 8.849 8.290 -0.072 -0.402 0.485 16 A N -2.239 120.650 122.820 0.115 0.000 2.604 16 A HA 0.768 5.397 4.320 0.515 0.000 0.295 16 A C -2.288 175.251 177.584 -0.076 0.000 1.067 16 A CA -0.220 51.931 52.037 0.190 0.000 0.683 16 A CB 2.997 22.071 19.000 0.124 0.000 1.281 16 A HN -0.250 8.146 8.150 -0.128 -0.324 0.407 17 V N -1.294 118.678 119.914 0.097 0.000 3.046 17 V HA 0.949 5.240 4.120 -0.125 -0.247 0.316 17 V C -0.475 175.714 176.094 0.157 0.000 1.104 17 V CA -3.051 59.265 62.300 0.027 0.000 1.006 17 V CB 4.675 36.559 31.823 0.101 0.000 1.058 17 V HN 0.508 8.750 8.190 0.285 0.119 0.440 18 S N 1.968 117.754 115.700 0.143 0.000 2.810 18 S HA 0.355 5.007 4.470 0.303 0.000 0.315 18 S C 0.071 174.770 174.600 0.165 0.000 1.138 18 S CA -1.146 57.170 58.200 0.194 0.000 0.889 18 S CB 2.346 65.604 63.200 0.097 0.000 1.236 18 S HN -0.183 8.261 8.310 0.079 -0.087 0.548 19 Y N 2.371 122.559 120.300 -0.185 0.000 2.242 19 Y HA -0.286 3.797 4.550 -0.779 0.000 0.291 19 Y C 1.483 177.251 175.900 -0.219 0.000 1.137 19 Y CA 3.328 61.113 58.100 -0.525 0.000 1.181 19 Y CB 0.228 38.279 38.460 -0.681 0.000 0.989 19 Y HN 0.134 8.469 8.280 0.091 0.000 0.527 20 E N -0.339 119.703 120.200 -0.263 0.000 2.076 20 E HA -0.398 3.642 4.350 -0.517 0.000 0.190 20 E C 1.974 178.480 176.600 -0.157 0.000 0.979 20 E CA 3.173 59.402 56.400 -0.285 0.000 0.807 20 E CB -0.232 29.394 29.700 -0.123 0.000 0.761 20 E HN -0.326 7.999 8.360 -0.058 0.000 0.454 21 E N -0.023 120.139 120.200 -0.063 0.000 2.077 21 E HA -0.337 4.013 4.350 -0.001 0.000 0.193 21 E C 2.395 179.041 176.600 0.076 0.000 0.989 21 E CA 3.182 59.584 56.400 0.003 0.000 0.800 21 E CB 0.140 29.839 29.700 -0.002 0.000 0.746 21 E HN -0.499 7.836 8.360 -0.040 0.000 0.452 22 V N 0.332 120.273 119.914 0.046 0.000 2.358 22 V HA -0.417 3.823 4.120 0.200 0.000 0.246 22 V C 0.814 176.938 176.094 0.051 0.000 1.047 22 V CA 3.515 65.848 62.300 0.054 0.000 1.035 22 V CB -0.007 31.742 31.823 -0.123 0.000 0.658 22 V HN 0.094 8.181 8.190 0.009 0.108 0.452 23 K N -0.486 119.847 120.400 -0.111 0.000 2.063 23 K HA -0.399 3.877 4.320 -0.073 0.000 0.208 23 K C 2.518 179.103 176.600 -0.025 0.000 1.048 23 K CA 3.858 60.060 56.287 -0.141 0.000 0.928 23 K CB -0.320 31.938 32.500 -0.403 0.000 0.713 23 K HN -0.268 7.664 8.250 -0.235 0.177 0.442 24 A N -0.835 121.981 122.820 -0.007 0.000 1.898 24 A HA -0.192 4.122 4.320 -0.010 0.000 0.216 24 A C 1.771 179.409 177.584 0.089 0.000 1.181 24 A CA 2.899 54.949 52.037 0.022 0.000 0.620 24 A CB -0.905 18.100 19.000 0.009 0.000 0.819 24 A HN -0.082 7.971 8.150 -0.034 0.077 0.442 25 F N 0.278 120.242 119.950 0.024 0.000 2.025 25 F HA -0.431 4.144 4.527 0.080 0.000 0.297 25 F C 1.736 177.570 175.800 0.057 0.000 1.132 25 F CA 3.891 61.941 58.000 0.084 0.000 1.191 25 F CB 0.278 39.397 39.000 0.199 0.000 0.963 25 F HN -0.247 8.163 8.300 0.313 0.077 0.481 26 V N -2.247 117.874 119.914 0.345 0.000 2.343 26 V HA -0.461 3.777 4.120 0.196 0.000 0.247 26 V C 2.250 178.383 176.094 0.064 0.000 1.051 26 V CA 3.194 65.610 62.300 0.193 0.000 1.036 26 V CB -0.579 31.359 31.823 0.192 0.000 0.654 26 V HN 0.077 8.496 8.190 0.381 0.000 0.451 27 S N 1.023 116.751 115.700 0.048 0.000 2.380 27 S HA -0.391 4.276 4.470 0.010 -0.191 0.229 27 S C 1.189 175.779 174.600 -0.016 0.000 1.043 27 S CA 3.059 61.264 58.200 0.008 0.000 1.038 27 S CB -0.220 62.977 63.200 -0.007 0.000 0.872 27 S HN -0.046 8.135 8.310 0.068 0.170 0.456 28 K N -2.133 118.243 120.400 -0.041 0.000 2.173 28 K HA -0.276 4.010 4.320 -0.057 0.000 0.207 28 K C 1.782 178.348 176.600 -0.057 0.000 1.046 28 K CA 2.390 58.633 56.287 -0.073 0.000 0.929 28 K CB 0.167 32.579 32.500 -0.146 0.000 0.720 28 K HN -0.163 7.969 8.250 -0.038 0.096 0.453 29 K N -2.594 117.781 120.400 -0.041 0.000 1.997 29 K HA -0.083 4.221 4.320 -0.026 0.000 0.212 29 K C 0.691 177.285 176.600 -0.011 0.000 1.033 29 K CA 1.873 58.148 56.287 -0.020 0.000 0.950 29 K CB 0.938 33.437 32.500 -0.001 0.000 0.751 29 K HN -0.022 8.041 8.250 -0.033 0.167 0.444 30 R N -5.802 114.697 120.500 -0.000 0.000 3.045 30 R HA 0.285 4.621 4.340 -0.007 0.000 0.245 30 R C -2.281 174.020 176.300 0.003 0.000 1.333 30 R CA -1.309 54.791 56.100 -0.000 0.000 1.036 30 R CB 3.456 33.760 30.300 0.005 0.000 1.340 30 R HN -0.563 7.712 8.270 0.007 0.000 0.488 31 A N -1.139 121.683 122.820 0.003 0.000 3.234 31 A HA 0.382 4.706 4.320 0.007 0.000 0.247 31 A C -0.063 177.527 177.584 0.009 0.000 0.938 31 A CA -0.000 52.039 52.037 0.005 0.000 1.039 31 A CB 0.172 19.172 19.000 -0.002 0.000 1.197 31 A HN 0.317 8.468 8.150 0.002 0.000 0.498 32 I N -3.517 117.063 120.570 0.015 0.000 3.184 32 I HA 0.059 4.239 4.170 0.016 0.000 0.311 32 I C -0.932 175.200 176.117 0.025 0.000 1.243 32 I CA -0.749 60.563 61.300 0.019 0.000 1.393 32 I CB -1.640 36.373 38.000 0.023 0.000 1.471 32 I HN -0.260 7.960 8.210 0.018 0.000 0.540 33 K N -0.807 119.607 120.400 0.023 0.000 3.161 33 K HA -0.440 3.896 4.320 0.027 0.000 0.270 33 K C -0.468 176.156 176.600 0.039 0.000 1.115 33 K CA 0.266 56.571 56.287 0.030 0.000 0.789 33 K CB -1.679 30.840 32.500 0.031 0.000 1.256 33 K HN -0.139 8.048 8.250 0.018 0.074 0.492 34 N N -1.830 116.891 118.700 0.036 0.000 2.289 34 N HA -0.400 4.373 4.740 0.055 0.000 0.184 34 N C 1.450 176.997 175.510 0.061 0.000 1.016 34 N CA 2.568 55.648 53.050 0.049 0.000 0.872 34 N CB -0.328 38.184 38.487 0.042 0.000 0.973 34 N HN 0.305 8.701 8.380 0.026 0.000 0.433 35 E N -1.360 118.865 120.200 0.041 0.000 2.049 35 E HA -0.542 3.809 4.350 0.002 0.000 0.198 35 E C 2.202 178.881 176.600 0.132 0.000 1.007 35 E CA 3.125 59.559 56.400 0.055 0.000 0.809 35 E CB -1.046 28.679 29.700 0.042 0.000 0.749 35 E HN 0.531 8.891 8.360 0.028 0.018 0.450 36 Q N 0.641 120.501 119.800 0.099 0.000 1.969 36 Q HA -0.266 4.142 4.340 0.115 0.000 0.198 36 Q C 2.391 178.454 176.000 0.105 0.000 0.978 36 Q CA 2.861 58.723 55.803 0.099 0.000 0.830 36 Q CB -0.015 28.762 28.738 0.065 0.000 0.896 36 Q HN -0.736 7.578 8.270 0.072 0.000 0.431 37 L N -0.377 120.896 121.223 0.082 0.000 1.991 37 L HA -0.390 3.984 4.340 0.058 0.000 0.221 37 L C 2.156 179.092 176.870 0.108 0.000 1.079 37 L CA 3.311 58.194 54.840 0.072 0.000 0.778 37 L CB -0.668 41.420 42.059 0.049 0.000 0.893 37 L HN -0.085 8.185 8.230 0.068 0.000 0.437 38 L N -1.747 119.570 121.223 0.158 0.000 1.970 38 L HA -0.557 3.949 4.340 0.276 0.000 0.212 38 L C 1.517 178.597 176.870 0.351 0.000 1.071 38 L CA 3.698 58.709 54.840 0.285 0.000 0.751 38 L CB -0.225 42.014 42.059 0.300 0.000 0.889 38 L HN 0.369 8.554 8.230 0.136 0.127 0.432 39 Q N -1.159 118.832 119.800 0.317 0.000 2.182 39 Q HA -0.453 4.052 4.340 0.275 0.000 0.213 39 Q C 2.664 178.789 176.000 0.209 0.000 1.000 39 Q CA 3.340 59.295 55.803 0.254 0.000 0.889 39 Q CB -0.184 28.645 28.738 0.153 0.000 0.932 39 Q HN -0.334 8.006 8.270 0.294 0.106 0.415 40 L N -0.572 120.749 121.223 0.163 0.000 1.988 40 L HA -0.290 4.110 4.340 0.100 0.000 0.207 40 L C 1.928 178.881 176.870 0.139 0.000 1.071 40 L CA 3.106 58.016 54.840 0.117 0.000 0.744 40 L CB -0.110 41.992 42.059 0.071 0.000 0.893 40 L HN -0.124 8.093 8.230 0.149 0.102 0.433 41 I N -0.713 119.938 120.570 0.135 0.000 2.069 41 I HA -0.694 3.479 4.170 0.006 0.000 0.237 41 I C 2.019 178.289 176.117 0.254 0.000 1.053 41 I CA 4.779 66.129 61.300 0.083 0.000 1.311 41 I CB -0.174 37.742 38.000 -0.141 0.000 1.030 41 I HN -0.305 7.932 8.210 0.124 0.047 0.398 42 F N 0.325 120.469 119.950 0.324 0.000 2.045 42 F HA -0.635 4.138 4.527 0.409 0.000 0.297 42 F C 1.496 177.385 175.800 0.149 0.000 1.114 42 F CA 4.451 62.632 58.000 0.302 0.000 1.207 42 F CB -0.109 39.051 39.000 0.266 0.000 0.964 42 F HN 0.472 9.074 8.300 0.686 0.109 0.486 43 K N -3.155 117.479 120.400 0.391 0.000 2.218 43 K HA -0.464 3.999 4.320 0.239 0.000 0.205 43 K C 1.708 178.365 176.600 0.095 0.000 1.046 43 K CA 3.053 59.467 56.287 0.213 0.000 0.933 43 K CB -0.485 32.106 32.500 0.152 0.000 0.728 43 K HN -0.222 8.283 8.250 0.426 0.000 0.454 44 S N -2.004 113.748 115.700 0.088 0.000 2.345 44 S HA -0.246 4.242 4.470 0.030 0.000 0.220 44 S C 1.605 176.208 174.600 0.006 0.000 1.031 44 S CA 2.576 60.798 58.200 0.036 0.000 0.996 44 S CB 0.099 63.312 63.200 0.022 0.000 0.882 44 S HN -0.305 7.926 8.310 0.132 0.159 0.445 45 I N -0.739 119.829 120.570 -0.003 0.000 2.286 45 I HA -0.230 3.924 4.170 -0.026 0.000 0.245 45 I C -0.469 175.593 176.117 -0.092 0.000 1.104 45 I CA 1.226 62.501 61.300 -0.041 0.000 1.397 45 I CB 0.935 38.926 38.000 -0.014 0.000 1.072 45 I HN -0.328 7.902 8.210 0.033 0.000 0.417 46 D N 0.213 120.520 120.400 -0.155 0.000 2.349 46 D HA -0.096 4.652 4.640 -0.173 -0.212 0.266 46 D C 0.023 176.301 176.300 -0.038 0.000 1.293 46 D CA 0.222 54.134 54.000 -0.146 0.000 0.926 46 D CB 0.015 40.718 40.800 -0.161 0.000 1.090 46 D HN 0.234 8.370 8.370 -0.173 0.130 0.502 47 A N 6.284 129.085 122.820 -0.032 0.000 1.911 47 A HA -0.182 4.136 4.320 -0.004 0.000 0.212 47 A C 0.603 178.189 177.584 0.003 0.000 1.189 47 A CA 1.812 53.843 52.037 -0.010 0.000 0.639 47 A CB 0.526 19.518 19.000 -0.012 0.000 0.839 47 A HN 0.076 8.200 8.150 -0.044 0.000 0.449 48 D N -1.941 118.460 120.400 0.002 0.000 2.075 48 D HA -0.186 4.461 4.640 0.011 0.000 0.196 48 D C 1.372 177.689 176.300 0.028 0.000 0.985 48 D CA 0.466 54.474 54.000 0.014 0.000 0.834 48 D CB 0.396 41.204 40.800 0.015 0.000 0.987 48 D HN -0.272 8.093 8.370 -0.008 0.000 0.452 49 G N -0.160 108.667 108.800 0.045 0.000 2.237 49 G HA2 -0.284 3.932 3.960 0.119 0.000 0.153 49 G HA3 -0.284 3.710 3.960 0.058 0.000 0.153 49 G C 0.159 175.111 174.900 0.088 0.000 1.039 49 G CA -0.175 44.971 45.100 0.078 0.000 0.719 49 G HN -0.450 8.121 8.290 0.038 -0.258 0.491 50 N N 0.400 119.158 118.700 0.098 0.000 2.512 50 N HA -0.116 4.663 4.740 0.065 0.000 0.183 50 N C 1.503 177.094 175.510 0.136 0.000 1.073 50 N CA -0.361 52.745 53.050 0.094 0.000 0.911 50 N CB 0.270 38.806 38.487 0.081 0.000 0.964 50 N HN 0.209 9.111 8.380 0.087 -0.470 0.447 51 G N -0.485 108.459 108.800 0.239 0.000 2.205 51 G HA2 -0.513 3.599 3.960 0.252 0.000 0.261 51 G HA3 -0.513 3.501 3.960 0.090 0.000 0.261 51 G C -1.917 173.246 174.900 0.438 0.000 0.980 51 G CA 0.779 46.030 45.100 0.253 0.000 0.632 51 G HN -0.212 8.437 8.290 0.290 -0.185 0.533 52 E N -2.116 118.334 120.200 0.417 0.000 2.312 52 E HA 0.814 5.497 4.350 0.554 0.000 0.267 52 E C -1.733 175.013 176.600 0.243 0.000 0.894 52 E CA -1.451 55.181 56.400 0.388 0.000 0.773 52 E CB 4.043 33.861 29.700 0.197 0.000 1.241 52 E HN -0.599 8.019 8.360 0.281 -0.090 0.432 53 I N -5.044 115.645 120.570 0.199 0.000 3.322 53 I HA 0.581 4.870 4.170 0.001 -0.118 0.313 53 I C -1.653 174.557 176.117 0.155 0.000 1.129 53 I CA -3.247 58.083 61.300 0.050 0.000 0.963 53 I CB 3.423 41.330 38.000 -0.154 0.000 1.273 53 I HN 0.803 9.067 8.210 0.287 0.117 0.473 54 D N -1.832 118.646 120.400 0.129 0.000 2.654 54 D HA 0.316 5.151 4.640 0.326 0.000 0.255 54 D C 1.033 177.352 176.300 0.033 0.000 1.101 54 D CA -1.817 52.288 54.000 0.174 0.000 1.116 54 D CB 2.130 42.965 40.800 0.059 0.000 1.348 54 D HN -0.309 8.093 8.370 0.053 0.000 0.609 55 Q N -1.084 118.416 119.800 -0.500 0.000 2.135 55 Q HA -0.488 2.615 4.340 -2.061 0.000 0.204 55 Q C 1.195 176.953 176.000 -0.403 0.000 0.981 55 Q CA 4.096 59.129 55.803 -1.284 0.000 0.856 55 Q CB -0.481 27.344 28.738 -1.523 0.000 0.902 55 Q HN 0.370 8.451 8.270 -0.316 0.000 0.425 56 N N 1.393 119.964 118.700 -0.214 0.000 2.028 56 N HA -0.333 4.345 4.740 -0.103 0.000 0.194 56 N C 2.350 177.846 175.510 -0.022 0.000 1.050 56 N CA 3.206 56.199 53.050 -0.095 0.000 0.848 56 N CB -0.749 37.699 38.487 -0.066 0.000 1.038 56 N HN -0.312 7.999 8.380 -0.196 -0.048 0.423 57 E N -0.096 120.099 120.200 -0.009 0.000 2.160 57 E HA -0.385 3.966 4.350 0.001 0.000 0.195 57 E C 2.444 179.092 176.600 0.079 0.000 0.991 57 E CA 2.975 59.379 56.400 0.006 0.000 0.810 57 E CB -0.158 29.507 29.700 -0.058 0.000 0.742 57 E HN 0.546 9.379 8.360 -0.023 -0.487 0.466 58 F N 0.555 120.466 119.950 -0.065 0.000 2.163 58 F HA -0.334 4.153 4.527 -0.066 0.000 0.297 58 F C 0.911 176.787 175.800 0.128 0.000 1.094 58 F CA 3.307 61.296 58.000 -0.018 0.000 1.290 58 F CB 0.200 39.176 39.000 -0.041 0.000 1.017 58 F HN 0.328 8.509 8.300 0.160 0.214 0.483 59 A N -0.171 122.801 122.820 0.253 0.000 1.877 59 A HA -0.395 4.090 4.320 0.275 0.000 0.216 59 A C 1.914 179.584 177.584 0.143 0.000 1.186 59 A CA 3.397 55.544 52.037 0.183 0.000 0.620 59 A CB -0.729 18.299 19.000 0.046 0.000 0.822 59 A HN 0.519 8.560 8.150 0.146 0.196 0.443 60 K N -2.446 118.012 120.400 0.097 0.000 2.148 60 K HA -0.246 4.100 4.320 0.044 0.000 0.204 60 K C 1.907 178.553 176.600 0.078 0.000 1.050 60 K CA 2.740 59.065 56.287 0.063 0.000 0.942 60 K CB 0.049 32.565 32.500 0.028 0.000 0.724 60 K HN -0.276 8.021 8.250 0.078 0.000 0.446 61 F N 1.234 121.142 119.950 -0.070 0.000 2.206 61 F HA -0.316 4.153 4.527 -0.096 0.000 0.298 61 F C 1.243 176.972 175.800 -0.119 0.000 1.090 61 F CA 2.368 60.291 58.000 -0.128 0.000 1.323 61 F CB 0.025 38.883 39.000 -0.236 0.000 1.028 61 F HN -0.188 8.030 8.300 0.226 0.218 0.492 62 Y N -1.579 118.725 120.300 0.006 0.000 2.151 62 Y HA -0.466 4.058 4.550 -0.043 0.000 0.284 62 Y C 1.185 177.011 175.900 -0.124 0.000 1.166 62 Y CA 3.009 61.076 58.100 -0.054 0.000 1.163 62 Y CB 0.032 38.509 38.460 0.030 0.000 0.974 62 Y HN -0.064 8.219 8.280 0.320 0.189 0.511 63 G N -3.581 105.296 108.800 0.129 0.000 2.605 63 G HA2 -0.147 3.872 3.960 0.098 0.000 0.215 63 G HA3 -0.147 3.830 3.960 0.028 0.000 0.215 63 G C -0.135 174.719 174.900 -0.076 0.000 1.279 63 G CA 1.078 46.204 45.100 0.043 0.000 0.831 63 G HN -0.577 7.792 8.290 0.133 0.001 0.560 64 S N -3.872 111.760 115.700 -0.113 0.000 6.368 64 S HA 0.133 4.461 4.470 -0.236 0.000 0.099 64 S C -0.772 173.756 174.600 -0.120 0.000 1.212 64 S CA 1.203 59.313 58.200 -0.151 0.000 1.376 64 S CB 1.524 64.661 63.200 -0.105 0.000 1.894 64 S HN -0.564 7.698 8.310 -0.080 0.000 0.547 65 I N -0.242 120.285 120.570 -0.073 0.000 3.269 65 I HA 0.197 4.338 4.170 -0.049 0.000 0.274 65 I C -1.425 174.671 176.117 -0.034 0.000 1.013 65 I CA 0.526 61.796 61.300 -0.050 0.000 1.966 65 I CB 1.437 39.411 38.000 -0.044 0.000 1.717 65 I HN 0.135 8.307 8.210 -0.063 0.000 0.421 66 Q N 0.812 120.592 119.800 -0.034 0.000 3.662 66 Q HA 0.109 4.435 4.340 -0.023 0.000 0.237 66 Q C -1.125 174.856 176.000 -0.030 0.000 0.895 66 Q CA 0.196 55.982 55.803 -0.027 0.000 0.767 66 Q CB -0.024 28.701 28.738 -0.023 0.000 1.469 66 Q HN -0.194 8.053 8.270 -0.038 0.000 0.424 67 G N 2.061 110.842 108.800 -0.032 0.000 1.932 67 G HA2 -0.071 3.870 3.960 -0.032 0.000 0.260 67 G HA3 -0.071 3.863 3.960 -0.042 0.000 0.260 67 G C -2.451 172.426 174.900 -0.038 0.000 1.708 67 G CA 0.592 45.670 45.100 -0.036 0.000 0.912 67 G HN -0.087 8.185 8.290 -0.030 0.000 0.710 68 Q N 0.884 120.665 119.800 -0.031 0.000 2.331 68 Q HA 0.362 4.681 4.340 -0.035 0.000 0.249 68 Q C -1.519 174.467 176.000 -0.023 0.000 0.913 68 Q CA 0.135 55.922 55.803 -0.025 0.000 0.874 68 Q CB 1.396 30.129 28.738 -0.008 0.000 1.384 68 Q HN -0.296 7.957 8.270 -0.029 0.000 0.427 69 D N 3.261 123.644 120.400 -0.027 0.000 2.232 69 D HA -0.051 4.576 4.640 -0.022 0.000 0.220 69 D C -1.162 175.133 176.300 -0.007 0.000 0.982 69 D CA 1.458 55.445 54.000 -0.022 0.000 0.892 69 D CB 0.526 41.308 40.800 -0.030 0.000 1.040 69 D HN 0.397 8.745 8.370 -0.036 0.000 0.463 70 L N -1.013 120.211 121.223 0.002 0.000 2.673 70 L HA 0.185 4.534 4.340 0.015 0.000 0.255 70 L C -0.635 176.261 176.870 0.044 0.000 1.015 70 L CA 0.549 55.401 54.840 0.021 0.000 0.930 70 L CB 1.234 43.308 42.059 0.026 0.000 1.185 70 L HN -0.463 7.765 8.230 -0.003 0.000 0.457 71 S N 3.236 118.970 115.700 0.058 0.000 2.382 71 S HA -0.386 4.134 4.470 0.084 0.000 0.228 71 S C 1.189 175.862 174.600 0.122 0.000 1.027 71 S CA 3.858 62.119 58.200 0.102 0.000 0.991 71 S CB 0.003 63.303 63.200 0.167 0.000 0.823 71 S HN 0.571 8.908 8.310 0.045 0.000 0.469 72 D N -0.273 120.189 120.400 0.104 0.000 2.182 72 D HA -0.206 4.513 4.640 0.130 0.000 0.201 72 D C 2.143 178.508 176.300 0.109 0.000 0.986 72 D CA 2.845 56.910 54.000 0.107 0.000 0.847 72 D CB -0.307 40.541 40.800 0.079 0.000 0.942 72 D HN 0.229 8.638 8.370 0.077 0.007 0.467 73 D N -1.548 118.913 120.400 0.101 0.000 2.224 73 D HA -0.138 4.572 4.640 0.118 0.000 0.205 73 D C 2.050 178.445 176.300 0.158 0.000 0.965 73 D CA 2.498 56.568 54.000 0.116 0.000 0.852 73 D CB 0.389 41.244 40.800 0.092 0.000 0.947 73 D HN -0.373 7.903 8.370 0.084 0.145 0.494 74 K N 0.239 120.730 120.400 0.151 0.000 1.991 74 K HA -0.195 4.281 4.320 0.260 0.000 0.207 74 K C 2.252 178.989 176.600 0.228 0.000 1.045 74 K CA 3.052 59.462 56.287 0.205 0.000 0.937 74 K CB 0.029 32.617 32.500 0.146 0.000 0.720 74 K HN -0.503 7.671 8.250 0.122 0.149 0.438 75 I N -0.515 120.158 120.570 0.172 0.000 2.264 75 I HA -0.350 3.906 4.170 0.144 0.000 0.248 75 I C 1.894 178.087 176.117 0.128 0.000 1.111 75 I CA 2.938 64.325 61.300 0.144 0.000 1.382 75 I CB -0.409 37.671 38.000 0.133 0.000 1.060 75 I HN 0.264 8.569 8.210 0.157 0.000 0.418 76 G N -1.267 107.614 108.800 0.135 0.000 2.421 76 G HA2 -0.240 3.777 3.960 0.094 0.000 0.217 76 G HA3 -0.240 3.845 3.960 0.120 -0.053 0.217 76 G C 0.974 175.961 174.900 0.146 0.000 1.143 76 G CA 1.927 47.099 45.100 0.121 0.000 0.784 76 G HN 0.006 8.267 8.290 0.142 0.113 0.541 77 L N 2.291 123.639 121.223 0.209 0.000 2.027 77 L HA -0.365 4.134 4.340 0.266 0.000 0.206 77 L C 1.490 178.454 176.870 0.157 0.000 1.074 77 L CA 3.007 58.014 54.840 0.277 0.000 0.745 77 L CB -0.144 42.203 42.059 0.480 0.000 0.898 77 L HN -0.297 7.844 8.230 0.227 0.225 0.433 78 K N -1.048 119.417 120.400 0.108 0.000 2.097 78 K HA -0.318 3.930 4.320 -0.121 0.000 0.205 78 K C 2.573 179.150 176.600 -0.038 0.000 1.050 78 K CA 3.178 59.451 56.287 -0.023 0.000 0.938 78 K CB -0.568 31.941 32.500 0.015 0.000 0.718 78 K HN -0.048 8.317 8.250 0.192 0.000 0.442 79 V N 1.186 121.104 119.914 0.006 0.000 2.255 79 V HA -0.431 3.653 4.120 -0.060 0.000 0.247 79 V C 2.075 178.143 176.094 -0.043 0.000 1.051 79 V CA 3.856 66.142 62.300 -0.023 0.000 1.018 79 V CB -0.400 31.432 31.823 0.015 0.000 0.641 79 V HN -0.188 7.962 8.190 0.054 0.073 0.445 80 L N -0.597 120.633 121.223 0.012 0.000 1.970 80 L HA -0.469 3.859 4.340 -0.021 0.000 0.212 80 L C 1.814 178.651 176.870 -0.055 0.000 1.071 80 L CA 3.838 58.680 54.840 0.004 0.000 0.751 80 L CB -0.231 41.880 42.059 0.087 0.000 0.889 80 L HN 0.042 8.197 8.230 0.057 0.109 0.432 81 Y N -1.126 119.072 120.300 -0.171 0.000 2.241 81 Y HA -0.521 3.826 4.550 -0.338 0.000 0.286 81 Y C 1.625 177.381 175.900 -0.240 0.000 1.166 81 Y CA 2.398 60.341 58.100 -0.261 0.000 1.203 81 Y CB -0.610 37.661 38.460 -0.316 0.000 0.977 81 Y HN 0.193 8.546 8.280 0.123 0.000 0.529 82 K N -1.757 118.372 120.400 -0.452 0.000 2.167 82 K HA -0.256 3.599 4.320 -0.775 0.000 0.203 82 K C 1.156 177.573 176.600 -0.306 0.000 1.052 82 K CA 2.058 58.042 56.287 -0.506 0.000 0.956 82 K CB -0.552 31.734 32.500 -0.356 0.000 0.735 82 K HN 0.003 7.874 8.250 -0.259 0.224 0.451 83 L N -1.141 119.953 121.223 -0.214 0.000 2.044 83 L HA -0.238 4.015 4.340 -0.145 0.000 0.205 83 L C 1.518 178.274 176.870 -0.188 0.000 1.075 83 L CA 2.315 57.058 54.840 -0.162 0.000 0.747 83 L CB 0.181 42.173 42.059 -0.111 0.000 0.903 83 L HN -0.280 7.712 8.230 -0.184 0.128 0.435 84 M N -3.917 115.536 119.600 -0.244 0.000 2.084 84 M HA -0.247 4.074 4.480 -0.264 0.000 0.259 84 M C 0.809 176.971 176.300 -0.230 0.000 1.072 84 M CA 1.620 56.738 55.300 -0.303 0.000 1.107 84 M CB -0.019 32.244 32.600 -0.561 0.000 1.299 84 M HN -0.169 7.970 8.290 -0.252 0.000 0.413 85 D N 0.291 120.560 120.400 -0.218 0.000 2.422 85 D HA -0.278 4.295 4.640 -0.111 0.000 0.283 85 D C 0.583 176.788 176.300 -0.160 0.000 1.428 85 D CA 1.113 55.014 54.000 -0.165 0.000 1.117 85 D CB -1.047 39.620 40.800 -0.223 0.000 1.120 85 D HN -0.346 7.884 8.370 -0.234 0.000 0.543 86 V N 4.985 124.828 119.914 -0.118 0.000 3.621 86 V HA 0.017 4.073 4.120 -0.107 0.000 0.285 86 V C -0.110 175.942 176.094 -0.071 0.000 1.346 86 V CA 0.286 62.529 62.300 -0.096 0.000 1.104 86 V CB 1.457 33.229 31.823 -0.085 0.000 0.913 86 V HN -0.201 7.925 8.190 -0.107 0.000 0.432 87 D N 0.034 120.397 120.400 -0.062 0.000 2.234 87 D HA -0.082 4.537 4.640 -0.036 0.000 0.205 87 D C 0.728 177.004 176.300 -0.040 0.000 0.962 87 D CA 0.255 54.231 54.000 -0.040 0.000 0.855 87 D CB 0.234 41.020 40.800 -0.023 0.000 0.951 87 D HN -0.488 7.890 8.370 -0.067 -0.047 0.500 88 G N 0.394 109.160 108.800 -0.057 0.000 2.623 88 G HA2 -0.378 3.532 3.960 -0.084 0.000 0.281 88 G HA3 -0.378 3.551 3.960 -0.052 0.000 0.281 88 G C -1.048 173.831 174.900 -0.034 0.000 1.087 88 G CA 0.328 45.393 45.100 -0.058 0.000 1.244 88 G HN -0.027 8.571 8.290 -0.074 -0.353 0.544 89 D N 1.864 122.250 120.400 -0.024 0.000 2.626 89 D HA 0.199 4.843 4.640 0.007 0.000 0.274 89 D C 0.745 177.056 176.300 0.019 0.000 1.045 89 D CA 0.115 54.122 54.000 0.011 0.000 0.925 89 D CB 1.689 42.517 40.800 0.046 0.000 1.260 89 D HN -0.517 8.178 8.370 -0.041 -0.350 0.490 90 G N -0.555 108.247 108.800 0.004 0.000 2.253 90 G HA2 -0.432 3.480 3.960 -0.080 0.000 0.251 90 G HA3 -0.432 3.531 3.960 0.006 0.000 0.251 90 G C -1.144 173.843 174.900 0.144 0.000 0.998 90 G CA 1.052 46.158 45.100 0.011 0.000 0.621 90 G HN -0.217 8.305 8.290 -0.031 -0.250 0.524 91 K N -1.869 118.634 120.400 0.172 0.000 2.350 91 K HA 0.310 4.764 4.320 0.224 0.000 0.241 91 K C -1.846 174.874 176.600 0.201 0.000 0.994 91 K CA -0.924 55.481 56.287 0.196 0.000 0.839 91 K CB 3.693 36.275 32.500 0.137 0.000 1.244 91 K HN -0.649 7.580 8.250 0.128 0.098 0.443 92 L N -5.269 116.018 121.223 0.108 0.000 2.409 92 L HA 0.620 5.075 4.340 0.060 -0.079 0.255 92 L C -2.309 174.566 176.870 0.008 0.000 1.027 92 L CA -0.837 54.009 54.840 0.010 0.000 0.834 92 L CB 3.723 45.638 42.059 -0.240 0.000 1.426 92 L HN 0.748 8.930 8.230 0.101 0.108 0.411 93 T N -6.017 108.500 114.554 -0.062 0.000 2.883 93 T HA 0.424 4.661 4.350 -0.188 0.000 0.284 93 T C 0.849 175.456 174.700 -0.156 0.000 1.041 93 T CA -2.757 59.223 62.100 -0.200 0.000 1.007 93 T CB 2.787 71.398 68.868 -0.428 0.000 1.220 93 T HN -0.140 8.065 8.240 -0.057 0.000 0.552 94 K N -0.658 119.618 120.400 -0.207 0.000 2.155 94 K HA -0.209 4.078 4.320 -0.055 0.000 0.203 94 K C 1.991 178.548 176.600 -0.072 0.000 1.052 94 K CA 3.478 59.699 56.287 -0.111 0.000 0.948 94 K CB -0.290 32.137 32.500 -0.122 0.000 0.728 94 K HN 0.062 8.112 8.250 -0.332 0.000 0.448 95 E N 0.224 120.352 120.200 -0.120 0.000 2.107 95 E HA -0.242 4.085 4.350 -0.039 0.000 0.191 95 E C 2.003 178.591 176.600 -0.021 0.000 0.982 95 E CA 3.053 59.414 56.400 -0.065 0.000 0.809 95 E CB -0.278 29.370 29.700 -0.086 0.000 0.756 95 E HN 0.025 8.246 8.360 -0.209 0.014 0.459 96 E N 0.059 120.238 120.200 -0.035 0.000 2.072 96 E HA -0.225 4.135 4.350 0.016 0.000 0.190 96 E C 2.135 178.758 176.600 0.039 0.000 0.982 96 E CA 2.779 59.180 56.400 0.001 0.000 0.803 96 E CB 0.262 29.954 29.700 -0.014 0.000 0.755 96 E HN -0.383 7.844 8.360 -0.080 0.085 0.453 97 V N -0.038 119.897 119.914 0.034 0.000 2.307 97 V HA -0.413 3.724 4.120 0.028 0.000 0.245 97 V C 1.531 177.758 176.094 0.222 0.000 1.045 97 V CA 4.262 66.622 62.300 0.100 0.000 1.024 97 V CB 0.196 32.111 31.823 0.152 0.000 0.651 97 V HN 0.135 8.218 8.190 -0.001 0.106 0.449 98 T N 0.016 114.675 114.554 0.174 0.000 2.951 98 T HA -0.248 4.258 4.350 0.260 0.000 0.268 98 T C 1.621 176.393 174.700 0.119 0.000 1.073 98 T CA 4.040 66.239 62.100 0.165 0.000 1.134 98 T CB -0.295 68.619 68.868 0.076 0.000 0.884 98 T HN 0.017 8.206 8.240 0.100 0.111 0.479 99 S N 2.878 118.634 115.700 0.093 0.000 2.368 99 S HA -0.213 4.298 4.470 0.067 0.000 0.224 99 S C 1.875 176.550 174.600 0.124 0.000 1.029 99 S CA 3.364 61.615 58.200 0.085 0.000 0.988 99 S CB -0.160 63.080 63.200 0.066 0.000 0.838 99 S HN -0.268 7.873 8.310 0.080 0.216 0.462 100 F N 2.802 122.725 119.950 -0.044 0.000 2.149 100 F HA -0.247 4.241 4.527 -0.065 0.000 0.294 100 F C 1.320 177.084 175.800 -0.059 0.000 1.095 100 F CA 1.627 59.565 58.000 -0.105 0.000 1.276 100 F CB 0.008 38.862 39.000 -0.242 0.000 1.023 100 F HN -0.294 8.128 8.300 0.203 0.000 0.480 101 F N 0.358 120.029 119.950 -0.465 0.000 2.134 101 F HA -0.457 3.482 4.527 -0.980 0.000 0.299 101 F C 2.005 177.661 175.800 -0.240 0.000 1.097 101 F CA 2.597 60.270 58.000 -0.544 0.000 1.264 101 F CB -0.661 38.176 39.000 -0.273 0.000 1.001 101 F HN 0.517 8.612 8.300 -0.160 0.109 0.479 102 K N -0.606 119.843 120.400 0.082 0.000 2.189 102 K HA -0.528 3.830 4.320 0.062 0.000 0.207 102 K C 1.775 178.410 176.600 0.058 0.000 1.046 102 K CA 2.955 59.280 56.287 0.063 0.000 0.928 102 K CB -0.603 31.931 32.500 0.057 0.000 0.720 102 K HN 0.376 8.564 8.250 0.103 0.124 0.458 103 K N -2.440 117.983 120.400 0.039 0.000 2.113 103 K HA -0.289 4.074 4.320 0.071 0.000 0.208 103 K C 1.863 178.538 176.600 0.125 0.000 1.047 103 K CA 2.317 58.644 56.287 0.067 0.000 0.928 103 K CB -0.442 32.101 32.500 0.071 0.000 0.716 103 K HN -0.628 7.492 8.250 0.003 0.131 0.446 104 H N -4.720 114.328 119.070 -0.037 0.000 2.307 104 H HA -0.172 4.379 4.556 -0.008 0.000 0.303 104 H C 0.930 176.250 175.328 -0.014 0.000 1.073 104 H CA 0.963 56.999 56.048 -0.020 0.000 1.338 104 H CB 1.511 31.262 29.762 -0.019 0.000 1.389 104 H HN 0.205 8.418 8.280 0.104 0.129 0.503 105 G N -3.449 105.409 108.800 0.097 0.000 2.227 105 G HA2 -0.284 3.751 3.960 0.025 0.000 0.168 105 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.168 105 G C -0.785 174.115 174.900 -0.001 0.000 1.006 105 G CA -0.370 44.745 45.100 0.024 0.000 0.684 105 G HN -0.512 7.850 8.290 0.120 0.000 0.489 106 I N 3.378 123.951 120.570 0.005 0.000 2.241 106 I HA -0.010 4.128 4.170 -0.052 0.000 0.294 106 I C 0.023 176.091 176.117 -0.081 0.000 1.145 106 I CA -0.834 60.434 61.300 -0.053 0.000 1.261 106 I CB -0.351 37.602 38.000 -0.079 0.000 1.475 106 I HN -0.254 7.992 8.210 0.061 0.000 0.533 107 E N 8.155 128.323 120.200 -0.053 0.000 2.208 107 E HA -0.274 4.056 4.350 -0.033 0.000 0.193 107 E C 0.908 177.463 176.600 -0.074 0.000 0.988 107 E CA 2.409 58.781 56.400 -0.047 0.000 0.828 107 E CB 0.040 29.725 29.700 -0.025 0.000 0.763 107 E HN 0.003 8.339 8.360 -0.040 0.000 0.478 108 K N -1.089 119.261 120.400 -0.083 0.000 2.228 108 K HA -0.336 3.946 4.320 -0.065 0.000 0.205 108 K C 1.709 178.237 176.600 -0.120 0.000 1.045 108 K CA 2.451 58.687 56.287 -0.086 0.000 0.931 108 K CB -1.094 31.358 32.500 -0.080 0.000 0.727 108 K HN -0.150 8.037 8.250 -0.076 0.017 0.458 109 V N 0.804 120.601 119.914 -0.195 0.000 2.392 109 V HA -0.464 3.497 4.120 -0.265 0.000 0.249 109 V C 1.358 177.365 176.094 -0.145 0.000 1.059 109 V CA 3.394 65.523 62.300 -0.285 0.000 1.051 109 V CB -0.187 31.230 31.823 -0.677 0.000 0.658 109 V HN -0.660 7.376 8.190 -0.212 0.027 0.455 110 A N -1.223 121.545 122.820 -0.087 0.000 1.969 110 A HA -0.290 4.017 4.320 -0.021 0.000 0.218 110 A C 1.826 179.380 177.584 -0.049 0.000 1.169 110 A CA 3.567 55.579 52.037 -0.041 0.000 0.635 110 A CB -0.796 18.192 19.000 -0.021 0.000 0.810 110 A HN 0.722 8.675 8.150 -0.089 0.144 0.445 111 E N -1.030 119.137 120.200 -0.054 0.000 2.046 111 E HA -0.295 4.031 4.350 -0.039 0.000 0.190 111 E C 2.122 178.695 176.600 -0.046 0.000 0.982 111 E CA 3.219 59.592 56.400 -0.045 0.000 0.800 111 E CB -0.264 29.412 29.700 -0.041 0.000 0.756 111 E HN -0.610 7.586 8.360 -0.063 0.127 0.449 112 Q N -0.882 118.886 119.800 -0.054 0.000 2.172 112 Q HA -0.212 4.115 4.340 -0.021 0.000 0.200 112 Q C 2.466 178.438 176.000 -0.047 0.000 0.964 112 Q CA 3.083 58.865 55.803 -0.036 0.000 0.855 112 Q CB -0.002 28.715 28.738 -0.036 0.000 0.918 112 Q HN 0.325 8.553 8.270 -0.070 0.000 0.444 113 V N 2.070 121.942 119.914 -0.071 0.000 2.453 113 V HA -0.312 3.714 4.120 -0.158 0.000 0.247 113 V C 1.928 177.950 176.094 -0.119 0.000 1.048 113 V CA 3.159 65.396 62.300 -0.105 0.000 1.049 113 V CB -0.710 31.081 31.823 -0.053 0.000 0.672 113 V HN 0.376 8.318 8.190 -0.070 0.206 0.457 114 M N -0.716 118.836 119.600 -0.079 0.000 2.200 114 M HA -0.350 4.083 4.480 -0.079 0.000 0.265 114 M C 1.263 177.524 176.300 -0.064 0.000 1.066 114 M CA 3.040 58.299 55.300 -0.069 0.000 1.127 114 M CB -0.393 32.178 32.600 -0.049 0.000 1.379 114 M HN -0.063 7.996 8.290 -0.064 0.193 0.420 115 K N -3.057 117.311 120.400 -0.053 0.000 2.167 115 K HA -0.124 4.179 4.320 -0.028 0.000 0.203 115 K C 1.961 178.537 176.600 -0.039 0.000 1.052 115 K CA 1.438 57.705 56.287 -0.033 0.000 0.956 115 K CB -0.053 32.438 32.500 -0.015 0.000 0.735 115 K HN -0.373 7.766 8.250 -0.050 0.081 0.451 116 A N -0.891 121.879 122.820 -0.083 0.000 1.898 116 A HA -0.144 4.188 4.320 0.020 0.000 0.216 116 A C 0.612 178.062 177.584 -0.223 0.000 1.181 116 A CA 1.962 53.903 52.037 -0.159 0.000 0.620 116 A CB 0.325 19.053 19.000 -0.454 0.000 0.819 116 A HN -0.275 7.629 8.150 -0.096 0.189 0.442 117 D N -0.405 119.869 120.400 -0.210 0.000 2.517 117 D HA -0.064 4.471 4.640 -0.175 0.000 0.220 117 D C -0.893 175.364 176.300 -0.072 0.000 1.158 117 D CA -0.549 53.361 54.000 -0.150 0.000 0.992 117 D CB -1.299 39.422 40.800 -0.130 0.000 1.058 117 D HN -0.458 7.796 8.370 -0.194 0.000 0.516 118 A N 5.118 127.909 122.820 -0.048 0.000 3.019 118 A HA 0.112 4.420 4.320 -0.020 0.000 0.262 118 A C -0.858 176.721 177.584 -0.008 0.000 1.509 118 A CA -0.241 51.785 52.037 -0.020 0.000 1.159 118 A CB -0.953 18.044 19.000 -0.006 0.000 1.042 118 A HN -0.043 8.056 8.150 -0.051 0.021 0.641 119 N N -0.609 118.086 118.700 -0.008 0.000 2.612 119 N HA 0.131 4.875 4.740 0.007 0.000 0.224 119 N C 0.948 176.467 175.510 0.014 0.000 1.051 119 N CA 0.222 53.276 53.050 0.007 0.000 0.889 119 N CB 1.254 39.750 38.487 0.014 0.000 1.449 119 N HN 0.018 8.522 8.380 -0.016 -0.134 0.442 120 G N -0.973 107.837 108.800 0.017 0.000 2.195 120 G HA2 -0.337 3.632 3.960 0.015 0.000 0.224 120 G HA3 -0.337 3.636 3.960 0.022 0.000 0.224 120 G C 0.165 175.101 174.900 0.059 0.000 0.990 120 G CA 0.418 45.533 45.100 0.026 0.000 0.639 120 G HN -0.247 8.243 8.290 0.010 -0.194 0.514 121 D N 1.241 121.691 120.400 0.083 0.000 2.097 121 D HA -0.176 4.537 4.640 0.121 0.000 0.195 121 D C 1.416 177.906 176.300 0.316 0.000 0.989 121 D CA 0.823 54.920 54.000 0.162 0.000 0.827 121 D CB -0.179 40.712 40.800 0.150 0.000 0.966 121 D HN -0.102 8.243 8.370 0.062 0.062 0.456 122 G N -1.459 107.453 108.800 0.186 0.000 2.140 122 G HA2 -0.374 3.535 3.960 -0.085 0.000 0.211 122 G HA3 -0.374 3.538 3.960 -0.079 0.000 0.211 122 G C -1.576 173.130 174.900 -0.323 0.000 1.013 122 G CA -0.097 44.983 45.100 -0.034 0.000 0.705 122 G HN -0.004 8.353 8.290 0.111 0.000 0.508 123 Y N -2.513 117.777 120.300 -0.017 0.000 2.609 123 Y HA 0.196 4.741 4.550 -0.008 0.000 0.336 123 Y C -1.988 173.904 175.900 -0.014 0.000 1.129 123 Y CA -0.483 57.611 58.100 -0.010 0.000 1.040 123 Y CB 4.208 42.668 38.460 0.001 0.000 1.310 123 Y HN -1.005 7.882 8.280 0.239 -0.463 0.460 124 I N -7.639 113.020 120.570 0.148 0.000 3.093 124 I HA 0.698 5.071 4.170 0.096 -0.145 0.308 124 I C -2.040 174.153 176.117 0.127 0.000 1.303 124 I CA -2.013 59.346 61.300 0.099 0.000 0.975 124 I CB 4.224 42.245 38.000 0.035 0.000 1.286 124 I HN 1.002 9.306 8.210 0.157 0.000 0.459 125 T N -3.483 111.156 114.554 0.142 0.000 2.883 125 T HA 0.387 4.837 4.350 0.166 0.000 0.284 125 T C -0.041 174.796 174.700 0.229 0.000 1.041 125 T CA -2.426 59.773 62.100 0.164 0.000 1.007 125 T CB 3.295 72.240 68.868 0.127 0.000 1.220 125 T HN -0.209 8.113 8.240 0.137 0.000 0.552 126 L N 1.255 122.615 121.223 0.228 0.000 2.109 126 L HA -0.226 4.281 4.340 0.278 0.000 0.207 126 L C 1.821 178.836 176.870 0.242 0.000 1.086 126 L CA 3.779 58.766 54.840 0.245 0.000 0.760 126 L CB 0.154 42.311 42.059 0.163 0.000 0.910 126 L HN 0.262 8.606 8.230 0.190 0.000 0.437 127 E N -1.223 119.083 120.200 0.176 0.000 2.072 127 E HA -0.431 4.007 4.350 0.146 0.000 0.191 127 E C 2.223 178.931 176.600 0.181 0.000 0.985 127 E CA 3.849 60.340 56.400 0.152 0.000 0.801 127 E CB -0.455 29.307 29.700 0.103 0.000 0.750 127 E HN -0.040 8.407 8.360 0.146 0.000 0.452 128 E N -0.351 119.961 120.200 0.186 0.000 2.152 128 E HA -0.233 4.208 4.350 0.151 0.000 0.192 128 E C 2.041 178.794 176.600 0.255 0.000 0.983 128 E CA 2.371 58.876 56.400 0.176 0.000 0.818 128 E CB 0.058 29.831 29.700 0.121 0.000 0.758 128 E HN -0.329 8.136 8.360 0.175 0.000 0.467 129 F N 0.634 120.669 119.950 0.142 0.000 2.186 129 F HA -0.293 4.358 4.527 0.207 0.000 0.299 129 F C 1.084 177.045 175.800 0.267 0.000 1.090 129 F CA 3.042 61.162 58.000 0.200 0.000 1.307 129 F CB 0.281 39.365 39.000 0.140 0.000 1.019 129 F HN 0.011 8.360 8.300 0.413 0.199 0.489 130 L N -1.125 120.414 121.223 0.527 0.000 2.007 130 L HA -0.322 4.263 4.340 0.408 0.000 0.205 130 L C 2.069 179.042 176.870 0.172 0.000 1.073 130 L CA 3.359 58.409 54.840 0.351 0.000 0.744 130 L CB 0.081 42.306 42.059 0.276 0.000 0.898 130 L HN 0.015 8.527 8.230 0.470 0.000 0.435 131 E N -1.253 119.044 120.200 0.162 0.000 2.209 131 E HA -0.346 4.040 4.350 0.059 0.000 0.196 131 E C 1.793 178.451 176.600 0.098 0.000 0.993 131 E CA 3.044 59.505 56.400 0.102 0.000 0.819 131 E CB -0.092 29.668 29.700 0.101 0.000 0.745 131 E HN -0.172 8.301 8.360 0.187 0.000 0.477 132 F N -0.230 119.711 119.950 -0.015 0.000 2.161 132 F HA -0.204 4.297 4.527 -0.043 0.000 0.300 132 F C 1.374 177.123 175.800 -0.085 0.000 1.089 132 F CA 2.309 60.269 58.000 -0.066 0.000 1.282 132 F CB 0.056 38.978 39.000 -0.131 0.000 1.010 132 F HN -0.224 8.043 8.300 0.293 0.209 0.485 133 S N -0.385 115.053 115.700 -0.436 0.000 2.406 133 S HA -0.175 3.757 4.470 -0.897 0.000 0.228 133 S C 0.453 174.885 174.600 -0.281 0.000 1.020 133 S CA 1.951 59.843 58.200 -0.514 0.000 0.965 133 S CB 0.728 63.762 63.200 -0.277 0.000 0.798 133 S HN -0.396 7.705 8.310 -0.147 0.121 0.488 134 L N 0.000 121.132 121.223 -0.151 0.000 2.949 134 L HA 0.000 4.278 4.340 -0.103 0.000 0.249 134 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 134 L CB 0.000 42.026 42.059 -0.054 0.000 0.961 134 L HN 0.000 8.041 8.230 -0.099 0.129 0.502