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 2yw7_1_J DATA FIRST_RESID 12 DATA SEQUENCE KKASDVADLL QKQLSTYNDL HLTLKHVHWN VVGPNFIGVH EMIDPQVELV DATA SEQUENCE RGYADEVAER IATLGKSPKG TPGAIIKDRT WDDYSVERDT VQAHLAALDL DATA SEQUENCE VYNGVIEDTR KSIEKLEDLD LVSQDLLIAH AGELEKFQWF VRAHLE 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 12 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 12 K C 0.000 176.603 176.600 0.005 0.000 0.988 12 K CA 0.000 56.290 56.287 0.005 0.000 0.838 12 K CB 0.000 32.502 32.500 0.004 0.000 1.064 13 K N 1.800 122.203 120.400 0.005 0.000 2.097 13 K HA 0.076 4.394 4.320 -0.004 0.000 0.205 13 K C 1.733 178.337 176.600 0.007 0.000 1.050 13 K CA 1.955 58.246 56.287 0.005 0.000 0.938 13 K CB -0.192 32.311 32.500 0.004 0.000 0.718 13 K HN 0.156 8.406 8.250 -0.000 0.000 0.442 14 A N 0.656 123.481 122.820 0.007 0.000 2.067 14 A HA -0.037 4.281 4.320 -0.004 0.000 0.219 14 A C 2.053 179.643 177.584 0.011 0.000 1.158 14 A CA 1.496 53.539 52.037 0.009 0.000 0.661 14 A CB -0.642 18.363 19.000 0.010 0.000 0.801 14 A HN 0.423 8.573 8.150 -0.000 0.000 0.452 15 S N 0.334 116.039 115.700 0.009 0.000 2.469 15 S HA -0.119 4.349 4.470 -0.004 0.000 0.238 15 S C 1.039 175.645 174.600 0.010 0.000 0.998 15 S CA 1.544 59.749 58.200 0.010 0.000 0.957 15 S CB -0.264 62.941 63.200 0.008 0.000 0.764 15 S HN 0.687 8.997 8.310 -0.000 0.000 0.514 16 D N 0.347 120.753 120.400 0.010 0.000 2.323 16 D HA 0.090 4.728 4.640 -0.004 0.000 0.218 16 D C 1.838 178.145 176.300 0.013 0.000 0.973 16 D CA 0.277 54.283 54.000 0.010 0.000 0.890 16 D CB -0.191 40.614 40.800 0.009 0.000 1.011 16 D HN 0.167 8.537 8.370 -0.000 0.000 0.499 17 V N 1.216 121.138 119.914 0.013 0.000 2.548 17 V HA -0.118 3.999 4.120 -0.004 0.000 0.249 17 V C 2.418 178.525 176.094 0.022 0.000 1.055 17 V CA 1.552 63.861 62.300 0.016 0.000 1.065 17 V CB -0.738 31.094 31.823 0.014 0.000 0.681 17 V HN 0.195 8.385 8.190 -0.000 0.000 0.462 18 A N 0.264 123.096 122.820 0.021 0.000 1.978 18 A HA -0.259 4.058 4.320 -0.004 0.000 0.220 18 A C 1.956 179.557 177.584 0.027 0.000 1.170 18 A CA 2.034 54.086 52.037 0.025 0.000 0.636 18 A CB -0.553 18.459 19.000 0.021 0.000 0.810 18 A HN 0.552 8.702 8.150 -0.000 0.000 0.448 19 D N 0.279 120.692 120.400 0.022 0.000 2.092 19 D HA -0.154 4.483 4.640 -0.004 0.000 0.193 19 D C 1.999 178.314 176.300 0.025 0.000 0.994 19 D CA 1.141 55.153 54.000 0.020 0.000 0.828 19 D CB -0.566 40.243 40.800 0.015 0.000 0.963 19 D HN 0.434 8.804 8.370 -0.000 0.000 0.450 20 L N 0.305 121.544 121.223 0.026 0.000 1.990 20 L HA -0.210 4.128 4.340 -0.004 0.000 0.213 20 L C 2.655 179.551 176.870 0.042 0.000 1.072 20 L CA 1.014 55.872 54.840 0.030 0.000 0.755 20 L CB -0.448 41.628 42.059 0.028 0.000 0.889 20 L HN 0.062 8.292 8.230 -0.000 0.000 0.432 21 L N -0.930 120.324 121.223 0.052 0.000 2.093 21 L HA -0.224 4.113 4.340 -0.004 0.000 0.208 21 L C 2.597 179.516 176.870 0.082 0.000 1.085 21 L CA 0.876 55.763 54.840 0.078 0.000 0.755 21 L CB -0.420 41.685 42.059 0.075 0.000 0.904 21 L HN 0.292 8.522 8.230 -0.000 0.000 0.435 22 Q N 0.661 120.495 119.800 0.058 0.000 2.167 22 Q HA -0.173 4.164 4.340 -0.004 0.000 0.202 22 Q C 2.026 178.053 176.000 0.045 0.000 0.970 22 Q CA 1.623 57.457 55.803 0.052 0.000 0.855 22 Q CB 0.047 28.806 28.738 0.035 0.000 0.911 22 Q HN 0.338 8.608 8.270 -0.000 0.000 0.438 23 K N -0.476 119.945 120.400 0.036 0.000 2.031 23 K HA -0.172 4.145 4.320 -0.004 0.000 0.205 23 K C 2.158 178.772 176.600 0.023 0.000 1.049 23 K CA 1.253 57.557 56.287 0.029 0.000 0.939 23 K CB -0.127 32.389 32.500 0.028 0.000 0.717 23 K HN 0.125 8.375 8.250 -0.000 0.000 0.438 24 Q N 1.630 121.437 119.800 0.013 0.000 2.045 24 Q HA -0.175 4.163 4.340 -0.004 0.000 0.206 24 Q C 1.903 177.871 176.000 -0.052 0.000 0.991 24 Q CA 1.511 57.277 55.803 -0.060 0.000 0.851 24 Q CB -0.455 28.316 28.738 0.056 0.000 0.911 24 Q HN 0.314 8.584 8.270 -0.000 0.000 0.418 25 L N -0.431 120.881 121.223 0.150 0.000 1.971 25 L HA -0.280 4.058 4.340 -0.004 0.000 0.215 25 L C 2.139 179.115 176.870 0.178 0.000 1.072 25 L CA 2.237 57.230 54.840 0.255 0.000 0.758 25 L CB -0.688 41.474 42.059 0.172 0.000 0.889 25 L HN 0.305 8.535 8.230 -0.000 0.000 0.433 26 S N -0.605 115.152 115.700 0.095 0.000 2.374 26 S HA -0.208 4.259 4.470 -0.004 0.000 0.227 26 S C 1.730 176.393 174.600 0.104 0.000 1.037 26 S CA 1.867 60.112 58.200 0.074 0.000 1.024 26 S CB -0.543 62.671 63.200 0.022 0.000 0.861 26 S HN 0.593 8.903 8.310 -0.000 0.000 0.456 27 T N 1.126 115.737 114.554 0.095 0.000 2.699 27 T HA -0.170 4.178 4.350 -0.004 0.000 0.268 27 T C 1.463 176.159 174.700 -0.006 0.000 1.036 27 T CA 1.626 63.796 62.100 0.117 0.000 1.147 27 T CB -0.613 68.182 68.868 -0.122 0.000 0.862 27 T HN 0.539 8.779 8.240 -0.000 0.000 0.446 28 Y N 1.544 121.896 120.300 0.087 0.000 2.242 28 Y HA -0.092 4.457 4.550 -0.003 0.000 0.291 28 Y C 2.787 178.762 175.900 0.125 0.000 1.137 28 Y CA 0.383 58.526 58.100 0.071 0.000 1.181 28 Y CB -0.225 38.278 38.460 0.071 0.000 0.989 28 Y HN 0.165 8.445 8.280 -0.000 0.000 0.527 29 N N 0.172 119.013 118.700 0.236 0.000 2.106 29 N HA -0.208 4.529 4.740 -0.004 0.000 0.188 29 N C 1.640 177.041 175.510 -0.180 0.000 1.029 29 N CA 1.391 54.461 53.050 0.034 0.000 0.848 29 N CB -0.667 37.858 38.487 0.062 0.000 1.007 29 N HN 0.400 8.780 8.380 -0.000 0.000 0.423 30 D N 1.373 121.772 120.400 -0.002 0.000 2.126 30 D HA -0.179 4.458 4.640 -0.004 0.000 0.190 30 D C 2.166 178.445 176.300 -0.036 0.000 1.001 30 D CA 0.823 54.852 54.000 0.047 0.000 0.841 30 D CB -0.191 40.804 40.800 0.325 0.000 0.949 30 D HN 0.174 8.544 8.370 -0.000 0.000 0.446 31 L N 0.240 121.448 121.223 -0.025 0.000 1.970 31 L HA -0.239 4.099 4.340 -0.004 0.000 0.212 31 L C 2.483 179.295 176.870 -0.096 0.000 1.071 31 L CA 2.134 56.928 54.840 -0.077 0.000 0.751 31 L CB -0.660 41.347 42.059 -0.087 0.000 0.889 31 L HN 0.323 8.553 8.230 -0.000 0.000 0.432 32 H N -1.739 117.285 119.070 -0.077 0.000 2.568 32 H HA -0.021 4.533 4.556 -0.004 0.000 0.275 32 H C 1.513 176.757 175.328 -0.139 0.000 1.028 32 H CA 0.690 56.658 56.048 -0.133 0.000 1.173 32 H CB -0.210 29.466 29.762 -0.143 0.000 1.335 32 H HN 0.328 8.608 8.280 -0.000 0.000 0.614 33 L N -0.875 120.126 121.223 -0.371 0.000 2.347 33 L HA 0.038 4.376 4.340 -0.004 0.000 0.196 33 L C 2.293 179.072 176.870 -0.152 0.000 1.072 33 L CA 0.851 55.537 54.840 -0.258 0.000 0.817 33 L CB -0.278 41.648 42.059 -0.221 0.000 1.029 33 L HN 0.264 8.494 8.230 -0.000 0.000 0.478 34 T N 0.649 115.132 114.554 -0.120 0.000 2.684 34 T HA -0.215 4.132 4.350 -0.004 0.000 0.267 34 T C 1.808 176.391 174.700 -0.195 0.000 1.036 34 T CA 1.510 63.534 62.100 -0.126 0.000 1.148 34 T CB -0.231 68.505 68.868 -0.220 0.000 0.863 34 T HN 0.010 8.250 8.240 -0.000 0.000 0.436 35 L N 0.992 122.098 121.223 -0.194 0.000 2.083 35 L HA 0.033 4.371 4.340 -0.004 0.000 0.209 35 L C 2.249 178.982 176.870 -0.227 0.000 1.083 35 L CA 1.728 56.460 54.840 -0.179 0.000 0.752 35 L CB -0.523 41.462 42.059 -0.124 0.000 0.899 35 L HN 0.037 8.267 8.230 -0.000 0.000 0.433 36 K N -1.771 118.442 120.400 -0.311 0.000 2.283 36 K HA -0.209 4.108 4.320 -0.004 0.000 0.202 36 K C 2.163 178.362 176.600 -0.670 0.000 1.048 36 K CA 1.064 56.998 56.287 -0.588 0.000 0.948 36 K CB -0.211 31.848 32.500 -0.735 0.000 0.742 36 K HN 0.458 8.708 8.250 -0.000 0.000 0.458 37 H N -0.141 118.715 119.070 -0.356 0.000 2.276 37 H HA -0.070 4.482 4.556 -0.007 0.000 0.301 37 H C 1.856 177.230 175.328 0.078 0.000 1.073 37 H CA 2.085 58.167 56.048 0.058 0.000 1.311 37 H CB -0.605 29.262 29.762 0.174 0.000 1.379 37 H HN 0.012 8.292 8.280 -0.000 0.000 0.494 38 V N 0.551 120.312 119.914 -0.255 0.000 2.343 38 V HA -0.245 3.873 4.120 -0.004 0.000 0.247 38 V C 2.438 178.324 176.094 -0.347 0.000 1.051 38 V CA 2.571 64.506 62.300 -0.608 0.000 1.036 38 V CB -0.911 30.473 31.823 -0.732 0.000 0.654 38 V HN 0.657 8.847 8.190 -0.000 0.000 0.451 39 H N -1.475 117.402 119.070 -0.321 0.000 2.460 39 H HA -0.206 4.352 4.556 0.005 0.000 0.297 39 H C 2.032 177.365 175.328 0.009 0.000 1.103 39 H CA 2.465 58.348 56.048 -0.274 0.000 1.292 39 H CB -0.199 29.404 29.762 -0.265 0.000 1.376 39 H HN 0.657 8.937 8.280 -0.000 0.000 0.531 40 W N 1.107 122.478 121.300 0.118 0.000 2.453 40 W HA 0.012 4.665 4.660 -0.012 0.000 0.289 40 W C 0.387 176.942 176.519 0.060 0.000 1.215 40 W CA 0.400 57.825 57.345 0.134 0.000 1.297 40 W CB -0.550 29.010 29.460 0.167 0.000 1.113 40 W HN 0.225 8.405 8.180 -0.000 0.000 0.551 41 N N 0.038 118.853 118.700 0.191 0.000 2.898 41 N HA 0.311 5.048 4.740 -0.004 0.000 0.245 41 N C -1.292 174.318 175.510 0.166 0.000 1.185 41 N CA -0.057 53.084 53.050 0.152 0.000 0.879 41 N CB 1.463 40.023 38.487 0.122 0.000 1.157 41 N HN -0.303 8.077 8.380 -0.000 0.000 0.503 42 V N -1.356 118.647 119.914 0.148 0.000 3.000 42 V HA 0.752 4.870 4.120 -0.004 0.000 0.300 42 V C -0.688 175.497 176.094 0.151 0.000 1.251 42 V CA -0.854 61.526 62.300 0.134 0.000 0.972 42 V CB 1.607 33.454 31.823 0.039 0.000 1.065 42 V HN 0.004 8.194 8.190 -0.000 0.000 0.431 43 V N 2.139 122.098 119.914 0.076 0.000 3.087 43 V HA 1.059 5.176 4.120 -0.004 0.000 0.306 43 V C 0.745 176.719 176.094 -0.200 0.000 1.187 43 V CA 0.438 62.793 62.300 0.092 0.000 0.999 43 V CB 1.302 33.219 31.823 0.157 0.000 1.049 43 V HN 2.040 10.230 8.190 -0.000 0.000 0.431 44 G N 3.195 111.659 108.800 -0.561 0.000 2.436 44 G HA2 -0.020 3.938 3.960 -0.004 0.000 0.205 44 G HA3 -0.020 3.938 3.960 -0.004 0.000 0.205 44 G C -2.492 171.808 174.900 -1.000 0.000 1.188 44 G CA 0.271 45.026 45.100 -0.575 0.000 1.267 44 G HN 0.670 8.960 8.290 -0.000 0.000 0.536 45 P HA 0.026 4.446 4.420 -0.000 0.000 0.210 45 P C 0.064 177.129 177.300 -0.391 0.000 1.141 45 P CA 0.501 63.386 63.100 -0.358 0.000 0.757 45 P CB -0.286 31.291 31.700 -0.205 0.000 0.567 46 N N 0.284 118.855 118.700 -0.214 0.000 2.434 46 N HA 0.043 4.781 4.740 -0.004 0.000 0.273 46 N C 1.026 176.487 175.510 -0.082 0.000 1.210 46 N CA 0.218 53.219 53.050 -0.082 0.000 0.992 46 N CB -0.285 38.179 38.487 -0.039 0.000 1.355 46 N HN 0.161 8.541 8.380 -0.000 0.000 0.495 47 F N 1.212 121.182 119.950 0.033 0.000 2.039 47 F HA -0.035 4.488 4.527 -0.006 0.000 0.294 47 F C 2.212 178.097 175.800 0.142 0.000 1.130 47 F CA 0.820 58.862 58.000 0.069 0.000 1.189 47 F CB -0.143 38.872 39.000 0.025 0.000 0.983 47 F HN 0.366 8.666 8.300 -0.000 0.000 0.471 48 I N -0.218 120.533 120.570 0.302 0.000 2.233 48 I HA -0.132 4.036 4.170 -0.004 0.000 0.243 48 I C 2.750 178.990 176.117 0.205 0.000 1.093 48 I CA 1.211 62.641 61.300 0.217 0.000 1.380 48 I CB -1.361 36.696 38.000 0.094 0.000 1.067 48 I HN 0.243 8.453 8.210 -0.000 0.000 0.413 49 G N 1.239 110.115 108.800 0.127 0.000 2.562 49 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.223 49 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.223 49 G C 1.575 176.479 174.900 0.007 0.000 1.102 49 G CA 1.492 46.636 45.100 0.072 0.000 0.742 49 G HN 0.321 8.611 8.290 -0.000 0.000 0.587 50 V N -0.058 119.845 119.914 -0.019 0.000 2.300 50 V HA -0.063 4.054 4.120 -0.004 0.000 0.241 50 V C 2.303 178.332 176.094 -0.107 0.000 1.034 50 V CA 1.919 64.118 62.300 -0.168 0.000 1.021 50 V CB -1.147 30.513 31.823 -0.271 0.000 0.662 50 V HN 0.420 8.610 8.190 -0.000 0.000 0.458 51 H N 0.737 119.782 119.070 -0.041 0.000 2.457 51 H HA -0.112 4.438 4.556 -0.010 0.000 0.297 51 H C 2.223 177.633 175.328 0.136 0.000 1.092 51 H CA 1.615 57.707 56.048 0.073 0.000 1.309 51 H CB -0.240 29.491 29.762 -0.051 0.000 1.382 51 H HN 0.531 8.811 8.280 -0.000 0.000 0.535 52 E N -0.436 119.878 120.200 0.190 0.000 2.274 52 E HA -0.091 4.257 4.350 -0.004 0.000 0.194 52 E C 1.862 178.534 176.600 0.119 0.000 0.996 52 E CA 0.506 56.991 56.400 0.142 0.000 0.840 52 E CB 0.097 29.872 29.700 0.125 0.000 0.772 52 E HN 0.479 8.839 8.360 -0.000 0.000 0.491 53 M N 0.007 119.642 119.600 0.059 0.000 2.567 53 M HA 0.072 4.550 4.480 -0.004 0.000 0.261 53 M C 1.647 178.024 176.300 0.129 0.000 1.180 53 M CA 0.710 56.020 55.300 0.018 0.000 1.143 53 M CB 0.429 32.859 32.600 -0.283 0.000 1.319 53 M HN 0.049 8.339 8.290 -0.000 0.000 0.490 54 I N 0.197 120.818 120.570 0.085 0.000 2.364 54 I HA -0.212 3.955 4.170 -0.004 0.000 0.241 54 I C 1.877 177.969 176.117 -0.042 0.000 1.082 54 I CA 0.676 62.011 61.300 0.058 0.000 1.401 54 I CB -0.567 37.465 38.000 0.054 0.000 1.126 54 I HN 0.204 8.414 8.210 -0.000 0.000 0.429 55 D N 1.384 121.780 120.400 -0.007 0.000 2.355 55 D HA -0.226 4.412 4.640 -0.004 0.000 0.192 55 D C -0.482 175.754 176.300 -0.106 0.000 1.014 55 D CA 2.198 56.134 54.000 -0.106 0.000 0.862 55 D CB -1.773 39.017 40.800 -0.017 0.000 0.986 55 D HN 0.196 8.566 8.370 -0.000 0.000 0.456 56 P HA -0.163 4.257 4.420 -0.000 0.000 0.216 56 P C 1.458 178.681 177.300 -0.129 0.000 1.154 56 P CA 1.892 64.965 63.100 -0.046 0.000 0.865 56 P CB -0.055 31.672 31.700 0.046 0.000 0.789 57 Q N -0.367 119.315 119.800 -0.196 0.000 2.119 57 Q HA -0.107 4.231 4.340 -0.004 0.000 0.201 57 Q C 1.922 177.708 176.000 -0.357 0.000 0.972 57 Q CA 1.337 56.904 55.803 -0.392 0.000 0.847 57 Q CB -1.150 27.032 28.738 -0.927 0.000 0.903 57 Q HN -0.049 8.221 8.270 -0.000 0.000 0.433 58 V N 1.441 121.182 119.914 -0.288 0.000 2.250 58 V HA -0.307 3.811 4.120 -0.004 0.000 0.250 58 V C 2.151 178.076 176.094 -0.282 0.000 1.060 58 V CA 2.312 64.459 62.300 -0.255 0.000 1.030 58 V CB -0.656 31.014 31.823 -0.255 0.000 0.643 58 V HN 0.472 8.662 8.190 -0.000 0.000 0.445 59 E N -0.237 119.805 120.200 -0.263 0.000 2.204 59 E HA -0.157 4.191 4.350 -0.004 0.000 0.195 59 E C 2.144 178.526 176.600 -0.363 0.000 0.990 59 E CA 0.951 57.191 56.400 -0.266 0.000 0.821 59 E CB -0.380 29.209 29.700 -0.185 0.000 0.750 59 E HN 0.532 8.892 8.360 -0.000 0.000 0.477 60 L N 0.335 121.297 121.223 -0.436 0.000 2.044 60 L HA -0.126 4.212 4.340 -0.004 0.000 0.205 60 L C 2.435 178.572 176.870 -1.223 0.000 1.075 60 L CA 0.700 55.095 54.840 -0.742 0.000 0.747 60 L CB -0.255 41.446 42.059 -0.597 0.000 0.903 60 L HN -0.027 8.203 8.230 -0.000 0.000 0.435 61 V N -0.559 118.877 119.914 -0.796 0.000 2.515 61 V HA -0.214 3.903 4.120 -0.004 0.000 0.250 61 V C 2.474 178.264 176.094 -0.507 0.000 1.058 61 V CA 1.440 63.379 62.300 -0.602 0.000 1.064 61 V CB -0.663 31.041 31.823 -0.199 0.000 0.675 61 V HN 0.378 8.568 8.190 -0.000 0.000 0.461 62 R N 0.307 120.479 120.500 -0.547 0.000 2.115 62 R HA -0.044 4.293 4.340 -0.004 0.000 0.230 62 R C 2.452 178.492 176.300 -0.434 0.000 1.111 62 R CA 1.257 56.985 56.100 -0.619 0.000 0.976 62 R CB -0.650 29.292 30.300 -0.596 0.000 0.870 62 R HN 0.592 8.862 8.270 -0.000 0.000 0.445 63 G N 0.300 108.826 108.800 -0.457 0.000 2.453 63 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.215 63 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.215 63 G C 0.830 175.577 174.900 -0.255 0.000 1.201 63 G CA 0.546 45.456 45.100 -0.317 0.000 0.784 63 G HN 0.232 8.522 8.290 -0.000 0.000 0.545 64 Y N 1.554 121.504 120.300 -0.582 0.000 2.403 64 Y HA 0.128 4.681 4.550 0.005 0.000 0.291 64 Y C 2.974 178.408 175.900 -0.777 0.000 1.143 64 Y CA -0.139 57.324 58.100 -1.062 0.000 1.257 64 Y CB -1.213 36.071 38.460 -1.961 0.000 0.984 64 Y HN 0.283 8.563 8.280 -0.000 0.000 0.550 65 A N 0.437 123.035 122.820 -0.369 0.000 1.841 65 A HA -0.167 4.150 4.320 -0.004 0.000 0.214 65 A C 2.009 179.564 177.584 -0.049 0.000 1.195 65 A CA 1.835 53.815 52.037 -0.094 0.000 0.611 65 A CB -0.912 18.064 19.000 -0.039 0.000 0.835 65 A HN 0.278 8.428 8.150 -0.000 0.000 0.443 66 D N -0.343 119.999 120.400 -0.096 0.000 2.158 66 D HA -0.139 4.499 4.640 -0.004 0.000 0.197 66 D C 2.000 178.294 176.300 -0.010 0.000 0.995 66 D CA 1.492 55.461 54.000 -0.051 0.000 0.846 66 D CB -0.183 40.571 40.800 -0.077 0.000 0.941 66 D HN 0.662 9.032 8.370 -0.000 0.000 0.456 67 E N -0.212 119.988 120.200 -0.001 0.000 2.016 67 E HA -0.091 4.257 4.350 -0.004 0.000 0.190 67 E C 2.209 178.857 176.600 0.079 0.000 0.985 67 E CA 0.399 56.832 56.400 0.055 0.000 0.802 67 E CB -0.204 29.571 29.700 0.126 0.000 0.762 67 E HN 0.015 8.375 8.360 -0.000 0.000 0.448 68 V N 1.449 121.432 119.914 0.115 0.000 2.324 68 V HA -0.324 3.793 4.120 -0.004 0.000 0.250 68 V C 2.216 178.372 176.094 0.103 0.000 1.060 68 V CA 2.158 64.547 62.300 0.148 0.000 1.042 68 V CB -0.551 31.419 31.823 0.244 0.000 0.650 68 V HN 0.365 8.555 8.190 -0.000 0.000 0.450 69 A N -0.627 122.244 122.820 0.085 0.000 1.849 69 A HA -0.322 3.995 4.320 -0.004 0.000 0.217 69 A C 2.039 179.651 177.584 0.046 0.000 1.202 69 A CA 2.295 54.369 52.037 0.063 0.000 0.629 69 A CB -0.869 18.160 19.000 0.049 0.000 0.834 69 A HN 0.676 8.826 8.150 -0.000 0.000 0.447 70 E N -1.249 118.973 120.200 0.037 0.000 2.086 70 E HA -0.306 4.042 4.350 -0.004 0.000 0.200 70 E C 2.271 178.890 176.600 0.030 0.000 1.012 70 E CA 1.640 58.057 56.400 0.028 0.000 0.812 70 E CB -0.208 29.505 29.700 0.023 0.000 0.743 70 E HN 0.449 8.809 8.360 -0.000 0.000 0.453 71 R N 1.125 121.648 120.500 0.039 0.000 2.159 71 R HA -0.115 4.222 4.340 -0.004 0.000 0.237 71 R C 1.898 178.219 176.300 0.034 0.000 1.131 71 R CA 1.145 57.266 56.100 0.035 0.000 0.982 71 R CB -0.431 29.894 30.300 0.042 0.000 0.868 71 R HN 0.234 8.504 8.270 -0.000 0.000 0.453 72 I N -0.304 120.290 120.570 0.041 0.000 2.193 72 I HA -0.137 4.031 4.170 -0.004 0.000 0.240 72 I C 2.135 178.268 176.117 0.027 0.000 1.084 72 I CA 1.254 62.576 61.300 0.037 0.000 1.365 72 I CB -0.383 37.643 38.000 0.044 0.000 1.064 72 I HN 0.240 8.450 8.210 -0.000 0.000 0.410 73 A N -0.002 122.834 122.820 0.026 0.000 2.125 73 A HA -0.164 4.154 4.320 -0.004 0.000 0.219 73 A C 2.270 179.864 177.584 0.016 0.000 1.156 73 A CA 2.128 54.176 52.037 0.020 0.000 0.671 73 A CB -0.895 18.116 19.000 0.018 0.000 0.794 73 A HN 0.421 8.571 8.150 -0.000 0.000 0.459 74 T N -0.057 114.507 114.554 0.017 0.000 2.852 74 T HA 0.050 4.397 4.350 -0.004 0.000 0.256 74 T C 1.608 176.315 174.700 0.012 0.000 1.038 74 T CA 1.066 63.174 62.100 0.014 0.000 1.141 74 T CB -0.255 68.621 68.868 0.014 0.000 0.869 74 T HN 0.360 8.600 8.240 -0.000 0.000 0.439 75 L N 0.572 121.804 121.223 0.015 0.000 2.551 75 L HA 0.214 4.551 4.340 -0.004 0.000 0.228 75 L C 1.702 178.579 176.870 0.012 0.000 1.153 75 L CA 0.583 55.431 54.840 0.013 0.000 0.851 75 L CB -0.240 41.828 42.059 0.015 0.000 0.959 75 L HN 0.553 8.783 8.230 -0.000 0.000 0.451 76 G N -0.326 108.481 108.800 0.013 0.000 2.141 76 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.164 76 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.164 76 G C -0.006 174.901 174.900 0.012 0.000 1.009 76 G CA -0.550 44.557 45.100 0.011 0.000 0.677 76 G HN 0.222 8.512 8.290 -0.000 0.000 0.508 77 K N 0.167 120.576 120.400 0.014 0.000 2.395 77 K HA 0.590 4.908 4.320 -0.004 0.000 0.247 77 K C -0.271 176.339 176.600 0.017 0.000 0.973 77 K CA -0.726 55.570 56.287 0.015 0.000 0.828 77 K CB 1.765 34.275 32.500 0.016 0.000 1.272 77 K HN 0.104 8.354 8.250 -0.000 0.000 0.439 78 S N 3.750 119.459 115.700 0.015 0.000 2.414 78 S HA 0.139 4.607 4.470 -0.004 0.000 0.290 78 S C -2.196 172.416 174.600 0.020 0.000 1.160 78 S CA -1.037 57.172 58.200 0.016 0.000 1.069 78 S CB -0.122 63.086 63.200 0.013 0.000 1.012 78 S HN 0.332 8.642 8.310 -0.000 0.000 0.510 79 P HA 0.123 4.543 4.420 -0.000 0.000 0.270 79 P C -0.785 176.533 177.300 0.030 0.000 1.242 79 P CA -0.261 62.859 63.100 0.033 0.000 0.768 79 P CB 0.290 32.013 31.700 0.039 0.000 0.820 80 K N 2.215 122.632 120.400 0.029 0.000 2.285 80 K HA 0.447 4.764 4.320 -0.004 0.000 0.286 80 K C 1.024 177.643 176.600 0.031 0.000 1.072 80 K CA -0.397 55.904 56.287 0.023 0.000 0.913 80 K CB 0.841 33.350 32.500 0.015 0.000 1.067 80 K HN 0.555 8.805 8.250 -0.000 0.000 0.479 81 G N 2.563 111.383 108.800 0.032 0.000 4.683 81 G HA2 0.062 4.020 3.960 -0.004 0.000 0.273 81 G HA3 0.062 4.020 3.960 -0.004 0.000 0.273 81 G C -0.148 174.773 174.900 0.035 0.000 1.065 81 G CA -0.358 44.768 45.100 0.043 0.000 0.837 81 G HN 0.541 8.831 8.290 -0.000 0.000 0.526 82 T N -1.445 113.121 114.554 0.019 0.000 2.943 82 T HA 0.491 4.838 4.350 -0.004 0.000 0.284 82 T C -1.758 172.942 174.700 -0.000 0.000 1.015 82 T CA -1.710 60.397 62.100 0.012 0.000 1.042 82 T CB 2.618 71.490 68.868 0.007 0.000 1.055 82 T HN -0.195 8.045 8.240 -0.000 0.000 0.500 83 P HA -0.109 4.311 4.420 -0.000 0.000 0.215 83 P C 1.898 179.180 177.300 -0.029 0.000 1.163 83 P CA 1.449 64.538 63.100 -0.017 0.000 0.894 83 P CB -0.405 31.288 31.700 -0.012 0.000 0.791 84 G N -0.290 108.496 108.800 -0.023 0.000 2.450 84 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.220 84 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.220 84 G C 1.601 176.481 174.900 -0.033 0.000 1.130 84 G CA 0.908 45.991 45.100 -0.029 0.000 0.760 84 G HN 0.374 8.664 8.290 -0.000 0.000 0.557 85 A N 0.135 122.941 122.820 -0.024 0.000 2.066 85 A HA 0.229 4.546 4.320 -0.004 0.000 0.218 85 A C 2.289 179.851 177.584 -0.037 0.000 1.157 85 A CA 0.781 52.805 52.037 -0.022 0.000 0.670 85 A CB -0.161 18.836 19.000 -0.005 0.000 0.804 85 A HN 0.400 8.550 8.150 -0.000 0.000 0.453 86 I N 0.169 120.711 120.570 -0.047 0.000 2.185 86 I HA -0.177 3.990 4.170 -0.004 0.000 0.235 86 I C 2.433 178.467 176.117 -0.139 0.000 1.069 86 I CA 1.487 62.742 61.300 -0.075 0.000 1.354 86 I CB -0.527 37.434 38.000 -0.065 0.000 1.093 86 I HN 0.478 8.688 8.210 -0.000 0.000 0.411 87 I N 0.126 120.614 120.570 -0.137 0.000 2.399 87 I HA -0.308 3.860 4.170 -0.004 0.000 0.254 87 I C 2.431 178.454 176.117 -0.156 0.000 1.146 87 I CA 1.669 62.866 61.300 -0.172 0.000 1.412 87 I CB -0.585 37.342 38.000 -0.122 0.000 1.076 87 I HN 0.149 8.359 8.210 -0.000 0.000 0.432 88 K N 2.520 122.855 120.400 -0.109 0.000 2.020 88 K HA -0.243 4.074 4.320 -0.004 0.000 0.212 88 K C 1.357 177.897 176.600 -0.101 0.000 1.050 88 K CA 2.594 58.830 56.287 -0.086 0.000 0.929 88 K CB -0.484 31.982 32.500 -0.056 0.000 0.714 88 K HN 0.707 8.957 8.250 -0.000 0.000 0.443 89 D N -0.357 119.975 120.400 -0.112 0.000 2.367 89 D HA -0.026 4.612 4.640 -0.004 0.000 0.207 89 D C 0.142 176.326 176.300 -0.194 0.000 1.034 89 D CA -0.076 53.859 54.000 -0.108 0.000 0.861 89 D CB -0.523 40.244 40.800 -0.055 0.000 0.943 89 D HN 0.334 8.704 8.370 -0.000 0.000 0.515 90 R N 1.547 121.839 120.500 -0.348 0.000 2.566 90 R HA 0.034 4.371 4.340 -0.004 0.000 0.273 90 R C -0.137 175.827 176.300 -0.560 0.000 0.981 90 R CA 1.102 56.746 56.100 -0.761 0.000 1.091 90 R CB -0.025 29.745 30.300 -0.883 0.000 0.924 90 R HN 0.112 8.382 8.270 -0.000 0.000 0.411 91 T N 0.696 114.924 114.554 -0.542 0.000 3.380 91 T HA 0.290 4.638 4.350 -0.004 0.000 0.289 91 T C -0.742 174.053 174.700 0.159 0.000 1.012 91 T CA -0.753 61.306 62.100 -0.067 0.000 0.944 91 T CB -0.486 68.450 68.868 0.113 0.000 1.172 91 T HN 0.746 8.986 8.240 -0.000 0.000 0.502 92 W N -0.334 120.969 121.300 0.005 0.000 3.074 92 W HA 0.752 5.408 4.660 -0.006 0.000 0.332 92 W C -1.472 175.061 176.519 0.023 0.000 1.253 92 W CA -1.109 56.246 57.345 0.017 0.000 1.180 92 W CB 0.346 29.819 29.460 0.022 0.000 1.445 92 W HN -0.242 7.938 8.180 -0.000 0.000 0.573 93 D N 1.761 122.309 120.400 0.246 0.000 2.344 93 D HA 0.012 4.650 4.640 -0.004 0.000 0.244 93 D C 0.197 176.667 176.300 0.284 0.000 1.134 93 D CA 0.171 54.263 54.000 0.152 0.000 0.930 93 D CB 0.862 41.742 40.800 0.134 0.000 1.175 93 D HN 0.357 8.727 8.370 -0.000 0.000 0.437 94 D N -0.690 119.813 120.400 0.171 0.000 2.174 94 D HA -0.112 4.525 4.640 -0.004 0.000 0.245 94 D C -0.676 175.831 176.300 0.344 0.000 1.301 94 D CA 0.226 54.366 54.000 0.233 0.000 0.959 94 D CB 0.180 41.057 40.800 0.128 0.000 1.231 94 D HN 0.236 8.606 8.370 -0.000 0.000 0.535 95 Y N 0.341 120.749 120.300 0.181 0.000 2.385 95 Y HA 0.219 4.768 4.550 -0.002 0.000 0.341 95 Y C 1.310 177.332 175.900 0.204 0.000 0.965 95 Y CA -0.312 57.912 58.100 0.207 0.000 1.180 95 Y CB 0.751 39.364 38.460 0.256 0.000 1.139 95 Y HN 0.285 8.565 8.280 -0.000 0.000 0.502 96 S N 2.985 118.605 115.700 -0.134 0.000 2.343 96 S HA -0.072 4.396 4.470 -0.004 0.000 0.212 96 S C 0.491 174.965 174.600 -0.210 0.000 1.033 96 S CA 0.690 58.814 58.200 -0.126 0.000 1.004 96 S CB -1.080 62.063 63.200 -0.095 0.000 0.977 96 S HN 0.393 8.703 8.310 -0.000 0.000 0.427 97 V N 4.059 123.722 119.914 -0.419 0.000 2.890 97 V HA -0.105 4.013 4.120 -0.004 0.000 0.294 97 V C 1.026 177.065 176.094 -0.091 0.000 1.165 97 V CA 0.714 62.809 62.300 -0.342 0.000 1.302 97 V CB -1.138 30.391 31.823 -0.490 0.000 0.820 97 V HN 0.536 8.726 8.190 -0.000 0.000 0.468 98 E N 5.324 125.508 120.200 -0.026 0.000 3.388 98 E HA 0.299 4.646 4.350 -0.004 0.000 0.402 98 E C 0.269 176.925 176.600 0.093 0.000 0.387 98 E CA -0.883 55.580 56.400 0.105 0.000 2.276 98 E CB 0.364 30.121 29.700 0.096 0.000 2.207 98 E HN 0.706 9.066 8.360 -0.000 0.000 0.469 99 R N 1.073 121.615 120.500 0.070 0.000 2.641 99 R HA 0.336 4.673 4.340 -0.004 0.000 0.269 99 R C -0.062 176.219 176.300 -0.032 0.000 1.074 99 R CA 0.035 56.178 56.100 0.071 0.000 1.133 99 R CB 0.409 30.745 30.300 0.060 0.000 1.029 99 R HN 0.366 8.636 8.270 -0.000 0.000 0.488 100 D N -1.025 119.350 120.400 -0.042 0.000 3.522 100 D HA 0.071 4.708 4.640 -0.004 0.000 0.363 100 D C -0.837 175.417 176.300 -0.075 0.000 1.509 100 D CA -0.129 53.790 54.000 -0.135 0.000 0.907 100 D CB 0.895 41.493 40.800 -0.338 0.000 1.485 100 D HN 0.634 9.004 8.370 -0.000 0.000 0.560 101 T N -1.443 113.044 114.554 -0.112 0.000 2.892 101 T HA 0.493 4.840 4.350 -0.004 0.000 0.280 101 T C 1.800 176.469 174.700 -0.053 0.000 1.004 101 T CA 0.324 62.372 62.100 -0.087 0.000 0.950 101 T CB 0.578 69.384 68.868 -0.104 0.000 1.309 101 T HN 0.259 8.499 8.240 -0.000 0.000 0.592 102 V N -0.720 119.148 119.914 -0.077 0.000 2.302 102 V HA -0.076 4.041 4.120 -0.004 0.000 0.243 102 V C 2.353 178.404 176.094 -0.072 0.000 1.036 102 V CA 1.016 63.271 62.300 -0.075 0.000 1.020 102 V CB -1.622 30.127 31.823 -0.123 0.000 0.657 102 V HN 0.812 9.002 8.190 -0.000 0.000 0.453 103 Q N 0.890 120.641 119.800 -0.081 0.000 2.439 103 Q HA 0.022 4.359 4.340 -0.004 0.000 0.211 103 Q C 2.202 178.163 176.000 -0.065 0.000 0.978 103 Q CA 1.515 57.276 55.803 -0.071 0.000 0.897 103 Q CB -0.324 28.373 28.738 -0.068 0.000 0.956 103 Q HN 0.816 9.086 8.270 -0.000 0.000 0.483 104 A N -0.009 122.764 122.820 -0.079 0.000 1.901 104 A HA -0.066 4.252 4.320 -0.004 0.000 0.210 104 A C 1.676 179.206 177.584 -0.089 0.000 1.208 104 A CA 0.420 52.391 52.037 -0.109 0.000 0.644 104 A CB -0.284 18.611 19.000 -0.174 0.000 0.863 104 A HN 0.238 8.388 8.150 -0.000 0.000 0.454 105 H N -0.151 118.899 119.070 -0.032 0.000 2.270 105 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 105 H C 2.020 177.364 175.328 0.027 0.000 1.077 105 H CA 1.839 57.905 56.048 0.030 0.000 1.294 105 H CB -0.443 29.330 29.762 0.017 0.000 1.371 105 H HN 0.282 8.562 8.280 -0.000 0.000 0.491 106 L N 0.788 122.059 121.223 0.080 0.000 2.137 106 L HA -0.206 4.131 4.340 -0.004 0.000 0.213 106 L C 2.689 179.550 176.870 -0.015 0.000 1.085 106 L CA 1.658 56.474 54.840 -0.040 0.000 0.760 106 L CB -1.043 40.933 42.059 -0.138 0.000 0.893 106 L HN 0.251 8.481 8.230 -0.000 0.000 0.434 107 A N -1.062 121.761 122.820 0.005 0.000 1.872 107 A HA -0.028 4.289 4.320 -0.004 0.000 0.214 107 A C 2.474 180.087 177.584 0.048 0.000 1.187 107 A CA 1.562 53.602 52.037 0.004 0.000 0.614 107 A CB -0.804 18.187 19.000 -0.015 0.000 0.826 107 A HN 0.372 8.522 8.150 -0.000 0.000 0.442 108 A N -0.878 122.001 122.820 0.098 0.000 1.929 108 A HA 0.079 4.396 4.320 -0.004 0.000 0.216 108 A C 2.019 179.762 177.584 0.265 0.000 1.176 108 A CA 1.479 53.620 52.037 0.172 0.000 0.628 108 A CB -0.517 18.588 19.000 0.175 0.000 0.816 108 A HN 0.437 8.587 8.150 -0.000 0.000 0.444 109 L N 0.677 122.057 121.223 0.262 0.000 2.079 109 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 109 L C 1.984 178.946 176.870 0.153 0.000 1.081 109 L CA 2.493 57.450 54.840 0.196 0.000 0.752 109 L CB -0.995 41.120 42.059 0.094 0.000 0.896 109 L HN 0.536 8.766 8.230 -0.000 0.000 0.433 110 D N -0.824 119.615 120.400 0.065 0.000 2.133 110 D HA -0.234 4.403 4.640 -0.004 0.000 0.195 110 D C 2.219 178.584 176.300 0.108 0.000 0.997 110 D CA 1.589 55.613 54.000 0.039 0.000 0.840 110 D CB -0.087 40.713 40.800 -0.001 0.000 0.947 110 D HN 0.386 8.756 8.370 -0.000 0.000 0.452 111 L N -0.565 120.719 121.223 0.102 0.000 2.156 111 L HA -0.072 4.265 4.340 -0.004 0.000 0.208 111 L C 2.631 179.538 176.870 0.062 0.000 1.095 111 L CA 0.225 55.113 54.840 0.079 0.000 0.770 111 L CB -0.146 41.953 42.059 0.067 0.000 0.914 111 L HN -0.032 8.198 8.230 -0.000 0.000 0.439 112 V N -0.803 119.166 119.914 0.092 0.000 2.231 112 V HA -0.370 3.747 4.120 -0.004 0.000 0.248 112 V C 2.260 178.318 176.094 -0.059 0.000 1.054 112 V CA 2.109 64.394 62.300 -0.025 0.000 1.015 112 V CB -0.752 31.087 31.823 0.027 0.000 0.638 112 V HN 0.288 8.478 8.190 -0.000 0.000 0.444 113 Y N 0.651 120.920 120.300 -0.051 0.000 2.097 113 Y HA -0.229 4.316 4.550 -0.008 0.000 0.282 113 Y C 2.490 178.378 175.900 -0.020 0.000 1.152 113 Y CA 1.842 59.938 58.100 -0.007 0.000 1.136 113 Y CB -0.979 37.535 38.460 0.090 0.000 0.975 113 Y HN 0.299 8.579 8.280 -0.000 0.000 0.498 114 N N -0.640 118.152 118.700 0.154 0.000 2.089 114 N HA -0.278 4.460 4.740 -0.004 0.000 0.198 114 N C 2.042 177.551 175.510 -0.001 0.000 1.017 114 N CA 1.063 54.156 53.050 0.072 0.000 0.880 114 N CB -0.599 37.922 38.487 0.056 0.000 1.042 114 N HN 0.477 8.857 8.380 -0.000 0.000 0.446 115 G N 0.729 109.485 108.800 -0.073 0.000 2.480 115 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.216 115 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.216 115 G C 1.617 176.397 174.900 -0.201 0.000 1.200 115 G CA 1.072 46.074 45.100 -0.163 0.000 0.782 115 G HN 0.160 8.450 8.290 -0.000 0.000 0.554 116 V N 1.198 120.946 119.914 -0.277 0.000 2.219 116 V HA -0.225 3.893 4.120 -0.004 0.000 0.248 116 V C 2.767 178.783 176.094 -0.130 0.000 1.053 116 V CA 1.908 64.038 62.300 -0.282 0.000 1.009 116 V CB -0.668 30.916 31.823 -0.398 0.000 0.636 116 V HN 0.312 8.502 8.190 -0.000 0.000 0.445 117 I N 0.080 120.625 120.570 -0.042 0.000 2.091 117 I HA -0.334 3.834 4.170 -0.004 0.000 0.240 117 I C 2.470 178.593 176.117 0.010 0.000 1.046 117 I CA 2.041 63.361 61.300 0.035 0.000 1.306 117 I CB -0.638 37.423 38.000 0.102 0.000 1.018 117 I HN 0.369 8.579 8.210 -0.000 0.000 0.404 118 E N 0.180 120.380 120.200 -0.000 0.000 2.055 118 E HA -0.315 4.033 4.350 -0.004 0.000 0.209 118 E C 1.954 178.550 176.600 -0.007 0.000 1.036 118 E CA 2.059 58.458 56.400 -0.001 0.000 0.849 118 E CB -0.238 29.457 29.700 -0.007 0.000 0.767 118 E HN 0.489 8.849 8.360 -0.000 0.000 0.461 119 D N -0.553 119.829 120.400 -0.029 0.000 2.117 119 D HA -0.106 4.531 4.640 -0.004 0.000 0.197 119 D C 2.039 178.327 176.300 -0.020 0.000 0.987 119 D CA 1.454 55.440 54.000 -0.022 0.000 0.829 119 D CB -0.510 40.270 40.800 -0.033 0.000 0.961 119 D HN 0.171 8.541 8.370 -0.000 0.000 0.460 120 T N 0.979 115.515 114.554 -0.031 0.000 2.595 120 T HA -0.161 4.186 4.350 -0.004 0.000 0.264 120 T C 1.985 176.693 174.700 0.014 0.000 1.058 120 T CA 1.087 63.186 62.100 -0.001 0.000 1.166 120 T CB -0.253 68.632 68.868 0.027 0.000 0.863 120 T HN 0.134 8.374 8.240 -0.000 0.000 0.415 121 R N 1.042 121.552 120.500 0.017 0.000 2.159 121 R HA -0.196 4.141 4.340 -0.004 0.000 0.252 121 R C 2.596 178.903 176.300 0.012 0.000 1.144 121 R CA 1.873 57.983 56.100 0.017 0.000 0.961 121 R CB -0.279 30.034 30.300 0.021 0.000 0.877 121 R HN 0.433 8.703 8.270 -0.000 0.000 0.444 122 K N -0.329 120.077 120.400 0.010 0.000 1.985 122 K HA -0.119 4.198 4.320 -0.004 0.000 0.210 122 K C 2.297 178.903 176.600 0.010 0.000 1.047 122 K CA 1.617 57.910 56.287 0.010 0.000 0.932 122 K CB -0.336 32.171 32.500 0.011 0.000 0.716 122 K HN 0.022 8.272 8.250 -0.000 0.000 0.439 123 S N 0.857 116.563 115.700 0.010 0.000 2.400 123 S HA -0.133 4.335 4.470 -0.004 0.000 0.232 123 S C 1.883 176.490 174.600 0.011 0.000 1.025 123 S CA 0.997 59.205 58.200 0.013 0.000 0.993 123 S CB -0.285 62.925 63.200 0.016 0.000 0.808 123 S HN 0.193 8.504 8.310 -0.000 0.000 0.478 124 I N 1.097 121.672 120.570 0.009 0.000 2.142 124 I HA -0.173 3.995 4.170 -0.004 0.000 0.240 124 I C 2.511 178.629 176.117 0.001 0.000 1.078 124 I CA 1.561 62.862 61.300 0.002 0.000 1.343 124 I CB -0.443 37.556 38.000 -0.002 0.000 1.046 124 I HN 0.379 8.589 8.210 -0.000 0.000 0.405 125 E N 0.766 120.968 120.200 0.004 0.000 2.209 125 E HA -0.231 4.116 4.350 -0.004 0.000 0.196 125 E C 1.897 178.499 176.600 0.004 0.000 0.993 125 E CA 0.971 57.373 56.400 0.003 0.000 0.819 125 E CB -0.017 29.686 29.700 0.006 0.000 0.745 125 E HN 0.466 8.826 8.360 -0.000 0.000 0.477 126 K N 0.025 120.429 120.400 0.006 0.000 2.418 126 K HA 0.028 4.346 4.320 -0.004 0.000 0.195 126 K C 1.663 178.266 176.600 0.005 0.000 1.035 126 K CA 0.352 56.644 56.287 0.007 0.000 1.003 126 K CB 0.310 32.816 32.500 0.010 0.000 0.793 126 K HN 0.120 8.370 8.250 -0.000 0.000 0.494 127 L N -0.077 121.148 121.223 0.003 0.000 2.556 127 L HA 0.034 4.372 4.340 -0.004 0.000 0.226 127 L C 1.902 178.771 176.870 -0.002 0.000 1.089 127 L CA 0.136 54.977 54.840 0.001 0.000 0.864 127 L CB 0.215 42.275 42.059 0.000 0.000 1.067 127 L HN 0.028 8.258 8.230 -0.000 0.000 0.477 128 E N 0.793 120.992 120.200 -0.003 0.000 2.284 128 E HA -0.253 4.094 4.350 -0.004 0.000 0.200 128 E C 1.062 177.660 176.600 -0.003 0.000 1.008 128 E CA 1.406 57.804 56.400 -0.004 0.000 0.829 128 E CB 0.084 29.782 29.700 -0.004 0.000 0.744 128 E HN 0.425 8.785 8.360 -0.000 0.000 0.491 129 D N -1.655 118.744 120.400 -0.001 0.000 2.433 129 D HA 0.113 4.751 4.640 -0.004 0.000 0.211 129 D C 1.234 177.534 176.300 0.000 0.000 1.114 129 D CA 0.098 54.098 54.000 -0.000 0.000 0.837 129 D CB 0.685 41.485 40.800 0.001 0.000 0.984 129 D HN 0.262 8.632 8.370 -0.000 0.000 0.505 130 L N -0.495 120.729 121.223 0.001 0.000 2.663 130 L HA 0.239 4.577 4.340 -0.004 0.000 0.218 130 L C 0.193 177.064 176.870 0.001 0.000 1.043 130 L CA 0.298 55.139 54.840 0.002 0.000 0.876 130 L CB 1.004 43.065 42.059 0.004 0.000 1.263 130 L HN -0.216 8.014 8.230 -0.000 0.000 0.486 131 D N -0.102 120.298 120.400 -0.000 0.000 2.318 131 D HA 0.188 4.825 4.640 -0.004 0.000 0.233 131 D C 0.089 176.385 176.300 -0.006 0.000 1.348 131 D CA -0.194 53.805 54.000 -0.002 0.000 0.983 131 D CB 1.517 42.318 40.800 0.002 0.000 1.416 131 D HN -0.101 8.269 8.370 -0.000 0.000 0.558 132 L N 2.440 123.657 121.223 -0.009 0.000 2.291 132 L HA -0.011 4.326 4.340 -0.004 0.000 0.214 132 L C 2.424 179.282 176.870 -0.020 0.000 1.120 132 L CA 0.734 55.565 54.840 -0.015 0.000 0.799 132 L CB -0.086 41.965 42.059 -0.014 0.000 0.925 132 L HN 0.324 8.554 8.230 -0.000 0.000 0.446 133 V N -1.218 118.686 119.914 -0.017 0.000 2.223 133 V HA -0.298 3.819 4.120 -0.004 0.000 0.244 133 V C 2.469 178.547 176.094 -0.027 0.000 1.045 133 V CA 2.131 64.419 62.300 -0.020 0.000 1.000 133 V CB -0.809 31.007 31.823 -0.012 0.000 0.635 133 V HN 0.415 8.605 8.190 -0.000 0.000 0.445 134 S N -0.828 114.862 115.700 -0.016 0.000 2.387 134 S HA -0.333 4.134 4.470 -0.004 0.000 0.230 134 S C 1.956 176.536 174.600 -0.034 0.000 1.035 134 S CA 2.046 60.237 58.200 -0.014 0.000 1.014 134 S CB -0.384 62.819 63.200 0.005 0.000 0.836 134 S HN 0.679 8.989 8.310 -0.000 0.000 0.466 135 Q N 1.042 120.823 119.800 -0.032 0.000 1.990 135 Q HA -0.209 4.129 4.340 -0.004 0.000 0.200 135 Q C 1.850 177.807 176.000 -0.072 0.000 0.980 135 Q CA 1.820 57.599 55.803 -0.041 0.000 0.832 135 Q CB -0.340 28.381 28.738 -0.027 0.000 0.897 135 Q HN 0.409 8.679 8.270 -0.000 0.000 0.427 136 D N 0.006 120.366 120.400 -0.068 0.000 2.239 136 D HA -0.205 4.432 4.640 -0.004 0.000 0.202 136 D C 1.778 177.993 176.300 -0.142 0.000 0.993 136 D CA 0.962 54.911 54.000 -0.085 0.000 0.874 136 D CB -0.121 40.642 40.800 -0.063 0.000 0.922 136 D HN 0.317 8.687 8.370 -0.000 0.000 0.464 137 L N -0.401 120.724 121.223 -0.163 0.000 2.179 137 L HA 0.105 4.442 4.340 -0.004 0.000 0.208 137 L C 1.992 178.546 176.870 -0.526 0.000 1.096 137 L CA 1.124 55.791 54.840 -0.287 0.000 0.779 137 L CB -0.265 41.690 42.059 -0.173 0.000 0.922 137 L HN 0.121 8.351 8.230 -0.000 0.000 0.443 138 L N -1.163 119.887 121.223 -0.289 0.000 2.049 138 L HA -0.144 4.194 4.340 -0.004 0.000 0.203 138 L C 2.500 179.246 176.870 -0.207 0.000 1.074 138 L CA 0.638 55.346 54.840 -0.221 0.000 0.749 138 L CB -0.570 41.466 42.059 -0.037 0.000 0.907 138 L HN 0.178 8.408 8.230 -0.000 0.000 0.439 139 I N 0.654 121.137 120.570 -0.145 0.000 2.227 139 I HA -0.404 3.764 4.170 -0.004 0.000 0.250 139 I C 2.720 178.754 176.117 -0.137 0.000 1.087 139 I CA 1.890 63.126 61.300 -0.107 0.000 1.352 139 I CB -1.032 36.917 38.000 -0.085 0.000 1.043 139 I HN 0.281 8.491 8.210 -0.000 0.000 0.425 140 A N 0.304 122.978 122.820 -0.244 0.000 1.825 140 A HA -0.215 4.102 4.320 -0.004 0.000 0.214 140 A C 2.137 179.576 177.584 -0.242 0.000 1.206 140 A CA 1.670 53.559 52.037 -0.246 0.000 0.609 140 A CB -1.308 17.502 19.000 -0.317 0.000 0.851 140 A HN 0.537 8.687 8.150 -0.000 0.000 0.445 141 H N -0.098 118.727 119.070 -0.408 0.000 2.390 141 H HA -0.077 4.478 4.556 -0.002 0.000 0.298 141 H C 2.417 177.639 175.328 -0.177 0.000 1.106 141 H CA 0.761 56.426 56.048 -0.638 0.000 1.297 141 H CB -0.178 29.175 29.762 -0.682 0.000 1.375 141 H HN 0.566 8.846 8.280 -0.000 0.000 0.509 142 A N 1.215 124.048 122.820 0.022 0.000 1.862 142 A HA -0.241 4.076 4.320 -0.004 0.000 0.214 142 A C 2.807 180.438 177.584 0.078 0.000 1.228 142 A CA 1.885 53.959 52.037 0.061 0.000 0.665 142 A CB -1.588 17.424 19.000 0.021 0.000 0.845 142 A HN 0.520 8.670 8.150 -0.000 0.000 0.459 143 G N -1.118 107.704 108.800 0.038 0.000 2.550 143 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.222 143 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.222 143 G C 1.452 176.410 174.900 0.097 0.000 1.113 143 G CA 1.396 46.526 45.100 0.050 0.000 0.748 143 G HN 0.565 8.855 8.290 -0.000 0.000 0.585 144 E N 0.095 120.365 120.200 0.117 0.000 2.046 144 E HA 0.017 4.365 4.350 -0.004 0.000 0.190 144 E C 2.843 179.624 176.600 0.302 0.000 0.982 144 E CA 0.357 56.878 56.400 0.201 0.000 0.800 144 E CB -0.307 29.537 29.700 0.241 0.000 0.756 144 E HN 0.469 8.829 8.360 -0.000 0.000 0.449 145 L N 1.051 122.469 121.223 0.324 0.000 1.989 145 L HA -0.220 4.117 4.340 -0.004 0.000 0.211 145 L C 2.402 179.540 176.870 0.448 0.000 1.071 145 L CA 1.450 56.556 54.840 0.443 0.000 0.749 145 L CB -0.603 41.675 42.059 0.364 0.000 0.890 145 L HN 0.118 8.348 8.230 -0.000 0.000 0.431 146 E N 0.357 120.740 120.200 0.305 0.000 2.130 146 E HA -0.265 4.083 4.350 -0.004 0.000 0.196 146 E C 2.164 178.932 176.600 0.280 0.000 0.998 146 E CA 1.313 57.868 56.400 0.259 0.000 0.806 146 E CB -0.123 29.676 29.700 0.166 0.000 0.738 146 E HN 0.478 8.838 8.360 -0.000 0.000 0.459 147 K N 0.351 120.914 120.400 0.271 0.000 2.009 147 K HA -0.180 4.137 4.320 -0.004 0.000 0.210 147 K C 1.977 178.846 176.600 0.449 0.000 1.049 147 K CA 1.429 57.889 56.287 0.288 0.000 0.929 147 K CB -0.364 32.269 32.500 0.220 0.000 0.714 147 K HN 0.055 8.305 8.250 -0.000 0.000 0.440 148 F N 2.483 122.624 119.950 0.320 0.000 2.307 148 F HA -0.203 4.323 4.527 -0.001 0.000 0.301 148 F C 2.363 178.213 175.800 0.082 0.000 1.076 148 F CA 1.282 59.445 58.000 0.272 0.000 1.383 148 F CB -0.005 39.096 39.000 0.169 0.000 1.055 148 F HN 0.132 8.432 8.300 -0.000 0.000 0.526 149 Q N -0.796 119.121 119.800 0.195 0.000 1.890 149 Q HA -0.285 4.052 4.340 -0.004 0.000 0.208 149 Q C 2.122 178.167 176.000 0.074 0.000 0.982 149 Q CA 2.270 58.117 55.803 0.072 0.000 0.856 149 Q CB -1.115 27.738 28.738 0.191 0.000 0.915 149 Q HN 0.608 8.878 8.270 -0.000 0.000 0.427 150 W N 1.046 122.355 121.300 0.016 0.000 2.277 150 W HA -0.347 4.309 4.660 -0.007 0.000 0.327 150 W C 1.952 178.459 176.519 -0.020 0.000 1.284 150 W CA 2.064 59.404 57.345 -0.008 0.000 1.277 150 W CB -0.710 28.744 29.460 -0.010 0.000 1.141 150 W HN 0.247 8.427 8.180 -0.000 0.000 0.482 151 F N 0.654 120.615 119.950 0.018 0.000 2.015 151 F HA -0.320 4.203 4.527 -0.005 0.000 0.297 151 F C 2.394 177.794 175.800 -0.666 0.000 1.141 151 F CA 2.401 60.204 58.000 -0.329 0.000 1.192 151 F CB -1.431 37.519 39.000 -0.084 0.000 0.957 151 F HN -0.172 8.128 8.300 -0.000 0.000 0.491 152 V N 0.924 120.682 119.914 -0.259 0.000 2.231 152 V HA -0.363 3.755 4.120 -0.004 0.000 0.248 152 V C 2.590 178.611 176.094 -0.122 0.000 1.054 152 V CA 2.442 64.659 62.300 -0.138 0.000 1.015 152 V CB -0.718 30.820 31.823 -0.474 0.000 0.638 152 V HN 0.304 8.494 8.190 -0.000 0.000 0.444 153 R N 0.041 120.404 120.500 -0.229 0.000 2.153 153 R HA -0.223 4.115 4.340 -0.004 0.000 0.252 153 R C 2.066 178.159 176.300 -0.345 0.000 1.158 153 R CA 1.708 57.668 56.100 -0.234 0.000 0.975 153 R CB -0.547 29.634 30.300 -0.199 0.000 0.871 153 R HN 0.571 8.841 8.270 -0.000 0.000 0.450 154 A N -0.252 122.202 122.820 -0.611 0.000 2.251 154 A HA 0.000 4.318 4.320 -0.004 0.000 0.209 154 A C 0.980 178.254 177.584 -0.517 0.000 1.187 154 A CA 0.380 51.990 52.037 -0.712 0.000 0.823 154 A CB -0.274 17.925 19.000 -1.334 0.000 0.846 154 A HN 0.348 8.498 8.150 -0.000 0.000 0.486 155 H N -1.182 117.724 119.070 -0.273 0.000 2.502 155 H HA 0.203 4.757 4.556 -0.004 0.000 0.283 155 H C 0.482 175.718 175.328 -0.154 0.000 1.015 155 H CA 0.692 56.624 56.048 -0.193 0.000 1.298 155 H CB 0.362 29.991 29.762 -0.221 0.000 1.411 155 H HN 0.272 8.552 8.280 -0.000 0.000 0.556 156 L N 2.139 123.330 121.223 -0.052 0.000 2.295 156 L HA 0.254 4.591 4.340 -0.004 0.000 0.281 156 L C -0.288 176.533 176.870 -0.081 0.000 1.018 156 L CA -0.324 54.481 54.840 -0.058 0.000 0.841 156 L CB 0.239 42.265 42.059 -0.055 0.000 1.218 156 L HN 0.314 8.544 8.230 -0.000 0.000 0.424 157 E N 0.000 120.158 120.200 -0.069 0.000 2.725 157 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 157 E CA 0.000 56.361 56.400 -0.066 0.000 0.976 157 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 157 E HN 0.000 8.360 8.360 -0.000 0.000 0.440