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 2l0i_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFSSEQFTTK LNTLEDSQES ISSASKWLLL QYRDAPKVAE MWKEYMLRPS DATA SEQUENCE VNTRRKLLGL YLMNHVVQQA KGQKIIQFQD SFGKVAAEVL GRINQEFPRD DATA SEQUENCE LKKKLSRVVN ILKERNIFSK QVVNDIERSL AAALEH 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 2 A HA 0.000 4.366 4.320 0.076 0.000 0.244 2 A C 0.000 177.670 177.584 0.144 0.000 1.274 2 A CA 0.000 52.098 52.037 0.101 0.000 0.836 2 A CB 0.000 19.064 19.000 0.106 0.000 0.831 3 F N 4.496 124.463 119.950 0.028 0.000 2.404 3 F HA 0.122 4.674 4.527 0.042 0.000 0.358 3 F C -0.610 175.223 175.800 0.055 0.000 1.120 3 F CA -0.946 57.076 58.000 0.038 0.000 1.144 3 F CB 1.604 40.619 39.000 0.025 0.000 1.133 3 F HN -0.221 8.246 8.300 0.278 0.000 0.495 4 S N 8.226 123.707 115.700 -0.365 0.000 2.510 4 S HA 0.083 4.518 4.470 -0.059 0.000 0.279 4 S C -0.314 174.163 174.600 -0.205 0.000 1.284 4 S CA 0.462 58.539 58.200 -0.206 0.000 1.059 4 S CB 0.773 63.884 63.200 -0.148 0.000 0.901 4 S HN 0.388 8.482 8.310 -0.522 -0.096 0.491 5 S N 3.873 119.579 115.700 0.010 0.000 2.533 5 S HA -0.104 4.488 4.470 0.203 0.000 0.282 5 S C 0.081 174.719 174.600 0.064 0.000 1.304 5 S CA 1.472 59.731 58.200 0.098 0.000 1.063 5 S CB 0.400 63.661 63.200 0.102 0.000 0.881 5 S HN 0.311 8.638 8.310 0.028 0.000 0.493 6 E N -1.126 119.146 120.200 0.121 0.000 2.539 6 E HA -0.395 4.051 4.350 0.160 0.000 0.253 6 E C 1.003 177.653 176.600 0.083 0.000 1.145 6 E CA 1.419 57.885 56.400 0.110 0.000 0.738 6 E CB -2.160 27.584 29.700 0.073 0.000 1.308 6 E HN 0.542 9.018 8.360 0.194 0.000 0.409 7 Q N -2.576 117.270 119.800 0.076 0.000 2.181 7 Q HA -0.321 4.051 4.340 0.054 0.000 0.205 7 Q C 0.513 176.696 176.000 0.307 0.000 0.980 7 Q CA 2.719 58.601 55.803 0.131 0.000 0.862 7 Q CB -0.184 28.607 28.738 0.088 0.000 0.905 7 Q HN -0.494 7.768 8.270 0.022 0.021 0.429 8 F N 0.670 120.724 119.950 0.172 0.000 2.219 8 F HA -0.075 4.663 4.527 0.352 0.000 0.294 8 F C 0.436 176.264 175.800 0.046 0.000 1.086 8 F CA 2.361 60.482 58.000 0.203 0.000 1.330 8 F CB 0.138 39.260 39.000 0.203 0.000 1.047 8 F HN 0.142 8.662 8.300 0.397 0.018 0.495 9 T N 0.625 115.147 114.554 -0.054 0.000 2.720 9 T HA -0.410 3.583 4.350 -0.596 0.000 0.268 9 T C 2.016 176.565 174.700 -0.252 0.000 1.037 9 T CA 4.222 66.148 62.100 -0.289 0.000 1.144 9 T CB -0.708 68.092 68.868 -0.114 0.000 0.864 9 T HN 0.114 8.444 8.240 0.150 0.000 0.444 10 T N 1.903 116.379 114.554 -0.130 0.000 2.821 10 T HA -0.353 3.939 4.350 -0.097 0.000 0.267 10 T C 1.681 176.279 174.700 -0.170 0.000 1.046 10 T CA 4.644 66.671 62.100 -0.121 0.000 1.139 10 T CB -0.469 68.343 68.868 -0.093 0.000 0.871 10 T HN 0.331 8.533 8.240 -0.064 0.000 0.454 11 K N 2.176 122.447 120.400 -0.214 0.000 2.148 11 K HA -0.012 4.167 4.320 -0.235 0.000 0.204 11 K C 3.063 179.534 176.600 -0.216 0.000 1.050 11 K CA 2.120 58.266 56.287 -0.235 0.000 0.942 11 K CB -0.845 31.515 32.500 -0.234 0.000 0.724 11 K HN -0.630 7.508 8.250 -0.187 0.000 0.446 12 L N -2.155 118.879 121.223 -0.315 0.000 2.275 12 L HA -0.237 3.983 4.340 -0.200 0.000 0.215 12 L C 1.126 177.922 176.870 -0.122 0.000 1.119 12 L CA 2.426 57.103 54.840 -0.272 0.000 0.790 12 L CB -0.487 41.277 42.059 -0.491 0.000 0.919 12 L HN -0.403 7.481 8.230 -0.409 0.101 0.443 13 N N -4.479 114.152 118.700 -0.115 0.000 2.280 13 N HA 0.034 4.777 4.740 0.005 0.000 0.192 13 N C -0.368 175.117 175.510 -0.042 0.000 1.109 13 N CA 0.919 53.947 53.050 -0.037 0.000 0.855 13 N CB 1.406 39.883 38.487 -0.016 0.000 0.974 13 N HN -0.615 7.514 8.380 -0.164 0.152 0.482 14 T N -3.454 111.058 114.554 -0.070 0.000 3.200 14 T HA 0.075 4.397 4.350 -0.048 0.000 0.284 14 T C -0.614 174.054 174.700 -0.054 0.000 1.009 14 T CA -0.870 61.190 62.100 -0.066 0.000 0.907 14 T CB 0.631 69.439 68.868 -0.099 0.000 1.120 14 T HN -0.473 7.516 8.240 -0.096 0.193 0.534 15 L N 0.566 121.769 121.223 -0.033 0.000 2.400 15 L HA 0.388 4.716 4.340 -0.020 0.000 0.264 15 L C -1.607 175.276 176.870 0.021 0.000 1.061 15 L CA -1.210 53.626 54.840 -0.006 0.000 0.799 15 L CB 2.040 44.108 42.059 0.015 0.000 1.240 15 L HN -0.714 7.432 8.230 -0.031 0.065 0.461 16 E N -1.204 119.018 120.200 0.036 0.000 2.410 16 E HA 0.177 4.558 4.350 0.051 0.000 0.269 16 E C -1.327 175.321 176.600 0.080 0.000 0.937 16 E CA -1.839 54.590 56.400 0.047 0.000 0.793 16 E CB 3.587 33.300 29.700 0.022 0.000 1.314 16 E HN -0.270 8.109 8.360 0.032 0.000 0.447 17 D N -0.828 119.624 120.400 0.086 0.000 2.371 17 D HA -0.153 4.595 4.640 0.180 0.000 0.234 17 D C -0.497 175.800 176.300 -0.005 0.000 1.049 17 D CA 1.042 55.098 54.000 0.094 0.000 0.907 17 D CB -0.014 40.852 40.800 0.110 0.000 0.891 17 D HN -0.034 8.379 8.370 0.070 0.000 0.531 18 S N -0.640 115.062 115.700 0.004 0.000 2.545 18 S HA 0.090 4.540 4.470 -0.032 0.000 0.275 18 S C 1.368 175.959 174.600 -0.015 0.000 1.299 18 S CA -1.391 56.800 58.200 -0.016 0.000 1.048 18 S CB 0.672 63.868 63.200 -0.006 0.000 0.938 18 S HN -0.461 7.744 8.310 0.022 0.118 0.496 19 Q N 7.702 127.486 119.800 -0.026 0.000 2.170 19 Q HA -0.331 4.018 4.340 0.015 0.000 0.203 19 Q C 1.516 177.537 176.000 0.036 0.000 0.976 19 Q CA 3.000 58.806 55.803 0.004 0.000 0.858 19 Q CB -0.438 28.291 28.738 -0.015 0.000 0.907 19 Q HN 0.774 9.020 8.270 -0.039 0.000 0.433 20 E N -0.946 119.262 120.200 0.013 0.000 2.204 20 E HA -0.311 4.051 4.350 0.020 0.000 0.195 20 E C 1.932 178.533 176.600 0.001 0.000 0.990 20 E CA 2.389 58.795 56.400 0.010 0.000 0.821 20 E CB -0.900 28.800 29.700 0.000 0.000 0.750 20 E HN -0.174 8.168 8.360 0.001 0.019 0.477 21 S N 0.379 116.079 115.700 -0.000 0.000 2.356 21 S HA -0.126 4.331 4.470 -0.021 0.000 0.219 21 S C 1.915 176.505 174.600 -0.016 0.000 1.036 21 S CA 2.750 60.945 58.200 -0.009 0.000 0.965 21 S CB 0.104 63.304 63.200 0.001 0.000 0.864 21 S HN -0.567 7.588 8.310 0.005 0.158 0.471 22 I N 1.218 121.794 120.570 0.009 0.000 2.208 22 I HA -0.423 3.751 4.170 0.006 0.000 0.245 22 I C 1.702 177.708 176.117 -0.186 0.000 1.097 22 I CA 2.310 63.609 61.300 -0.003 0.000 1.363 22 I CB -1.300 36.773 38.000 0.121 0.000 1.051 22 I HN -0.149 8.078 8.210 0.028 0.000 0.413 23 S N -0.412 115.196 115.700 -0.153 0.000 2.382 23 S HA -0.365 3.568 4.470 -0.894 0.000 0.228 23 S C 2.271 176.770 174.600 -0.168 0.000 1.027 23 S CA 4.049 62.084 58.200 -0.274 0.000 0.991 23 S CB -0.645 62.591 63.200 0.060 0.000 0.823 23 S HN 0.209 8.521 8.310 0.004 0.000 0.469 24 S N 1.136 116.790 115.700 -0.078 0.000 2.399 24 S HA -0.214 4.248 4.470 -0.014 0.000 0.231 24 S C 0.385 174.981 174.600 -0.007 0.000 1.022 24 S CA 3.217 61.395 58.200 -0.037 0.000 0.983 24 S CB -0.132 63.041 63.200 -0.044 0.000 0.803 24 S HN -0.548 7.599 8.310 -0.062 0.126 0.480 25 A N -0.714 122.092 122.820 -0.022 0.000 1.956 25 A HA 0.121 4.522 4.320 0.135 0.000 0.212 25 A C 1.397 179.071 177.584 0.151 0.000 1.188 25 A CA 1.906 53.996 52.037 0.089 0.000 0.675 25 A CB 0.267 19.293 19.000 0.043 0.000 0.845 25 A HN -0.633 7.357 8.150 -0.068 0.119 0.455 26 S N -0.605 115.041 115.700 -0.091 0.000 2.356 26 S HA -0.410 3.997 4.470 -0.105 0.000 0.223 26 S C 1.988 176.530 174.600 -0.097 0.000 1.032 26 S CA 3.616 61.696 58.200 -0.199 0.000 1.005 26 S CB -0.091 62.701 63.200 -0.680 0.000 0.867 26 S HN 0.286 8.474 8.310 -0.203 0.000 0.449 27 K N 0.371 120.729 120.400 -0.069 0.000 2.280 27 K HA -0.245 4.072 4.320 -0.005 0.000 0.202 27 K C 2.133 178.802 176.600 0.115 0.000 1.047 27 K CA 2.501 58.799 56.287 0.019 0.000 0.942 27 K CB -0.513 32.004 32.500 0.029 0.000 0.739 27 K HN -0.066 8.103 8.250 -0.134 0.000 0.457 28 W N -2.044 119.242 121.300 -0.023 0.000 2.476 28 W HA -0.167 4.509 4.660 0.027 0.000 0.281 28 W C 0.403 176.962 176.519 0.067 0.000 1.230 28 W CA 2.832 60.190 57.345 0.021 0.000 1.287 28 W CB -0.082 29.387 29.460 0.016 0.000 1.108 28 W HN -0.715 7.473 8.180 0.275 0.156 0.567 29 L N -1.844 119.393 121.223 0.023 0.000 2.162 29 L HA -0.173 3.960 4.340 -0.344 0.000 0.205 29 L C 2.157 179.052 176.870 0.042 0.000 1.086 29 L CA 2.232 57.021 54.840 -0.085 0.000 0.778 29 L CB 0.266 42.362 42.059 0.062 0.000 0.928 29 L HN -0.556 7.668 8.230 0.174 0.110 0.446 30 L N -1.931 119.274 121.223 -0.029 0.000 2.265 30 L HA -0.322 4.064 4.340 0.076 0.000 0.215 30 L C 1.661 178.674 176.870 0.238 0.000 1.117 30 L CA 2.796 57.680 54.840 0.073 0.000 0.782 30 L CB -0.447 41.594 42.059 -0.030 0.000 0.914 30 L HN 0.242 8.436 8.230 -0.060 0.000 0.441 31 L N -8.337 112.952 121.223 0.110 0.000 2.558 31 L HA -0.066 4.366 4.340 0.154 0.000 0.225 31 L C 0.086 177.015 176.870 0.098 0.000 1.128 31 L CA 0.795 55.697 54.840 0.103 0.000 0.868 31 L CB -0.528 41.550 42.059 0.032 0.000 1.006 31 L HN -0.781 7.423 8.230 0.025 0.040 0.454 32 Q N -1.974 117.862 119.800 0.060 0.000 2.628 32 Q HA 0.268 4.554 4.340 -0.091 0.000 0.397 32 Q C 0.708 176.689 176.000 -0.032 0.000 0.916 32 Q CA -1.950 53.818 55.803 -0.060 0.000 1.071 32 Q CB -0.236 28.361 28.738 -0.235 0.000 1.367 32 Q HN -0.263 7.879 8.270 0.095 0.185 0.404 33 Y N 1.789 122.039 120.300 -0.084 0.000 2.651 33 Y HA -0.257 3.683 4.550 -1.018 0.000 0.296 33 Y C 0.719 176.364 175.900 -0.425 0.000 1.150 33 Y CA 1.223 59.032 58.100 -0.486 0.000 1.348 33 Y CB -0.855 37.370 38.460 -0.391 0.000 0.983 33 Y HN 0.318 8.851 8.280 0.423 0.000 0.555 34 R N -0.082 119.976 120.500 -0.737 0.000 2.115 34 R HA -0.254 3.695 4.340 -0.652 0.000 0.230 34 R C 1.033 177.129 176.300 -0.340 0.000 1.111 34 R CA 2.520 58.274 56.100 -0.577 0.000 0.976 34 R CB -0.476 29.549 30.300 -0.458 0.000 0.870 34 R HN -0.197 7.587 8.270 -0.666 0.087 0.445 35 D N -1.675 118.563 120.400 -0.270 0.000 2.395 35 D HA 0.267 4.805 4.640 -0.169 0.000 0.226 35 D C -0.478 175.689 176.300 -0.221 0.000 1.146 35 D CA 0.212 54.102 54.000 -0.183 0.000 0.830 35 D CB 0.647 41.399 40.800 -0.079 0.000 0.958 35 D HN -0.698 7.490 8.370 -0.271 0.019 0.501 36 A N 1.246 123.859 122.820 -0.345 0.000 1.873 36 A HA -0.191 3.958 4.320 -0.284 0.000 0.218 36 A C -0.981 176.410 177.584 -0.322 0.000 1.193 36 A CA 5.208 57.001 52.037 -0.406 0.000 0.629 36 A CB -2.232 16.388 19.000 -0.633 0.000 0.826 36 A HN -0.289 7.432 8.150 -0.401 0.188 0.447 37 P HA -0.221 4.054 4.420 -0.242 0.000 0.221 37 P C 1.210 178.392 177.300 -0.197 0.000 1.150 37 P CA 2.345 65.314 63.100 -0.219 0.000 0.800 37 P CB -0.439 31.168 31.700 -0.156 0.000 0.787 38 K N -0.967 119.327 120.400 -0.177 0.000 2.031 38 K HA -0.165 4.098 4.320 -0.095 0.000 0.205 38 K C 1.945 178.456 176.600 -0.149 0.000 1.049 38 K CA 2.265 58.477 56.287 -0.124 0.000 0.939 38 K CB -0.733 31.714 32.500 -0.088 0.000 0.717 38 K HN -0.292 7.728 8.250 -0.186 0.119 0.438 39 V N -2.776 116.981 119.914 -0.262 0.000 2.667 39 V HA -0.245 3.573 4.120 -0.502 0.000 0.252 39 V C 1.551 177.412 176.094 -0.387 0.000 1.065 39 V CA 2.938 64.947 62.300 -0.486 0.000 1.083 39 V CB -0.958 30.476 31.823 -0.648 0.000 0.692 39 V HN 0.189 8.232 8.190 -0.245 0.000 0.468 40 A N 0.704 123.217 122.820 -0.512 0.000 1.873 40 A HA -0.272 3.469 4.320 -0.964 0.000 0.215 40 A C 1.734 179.306 177.584 -0.020 0.000 1.186 40 A CA 3.420 55.095 52.037 -0.604 0.000 0.616 40 A CB -0.715 17.829 19.000 -0.760 0.000 0.823 40 A HN -0.163 7.587 8.150 -0.481 0.111 0.442 41 E N -1.902 118.279 120.200 -0.032 0.000 2.106 41 E HA -0.338 4.063 4.350 0.085 0.000 0.192 41 E C 2.139 178.827 176.600 0.147 0.000 0.984 41 E CA 2.615 59.050 56.400 0.060 0.000 0.806 41 E CB -0.482 29.225 29.700 0.011 0.000 0.750 41 E HN -0.478 7.812 8.360 -0.117 0.000 0.458 42 M N 0.489 120.189 119.600 0.167 0.000 2.117 42 M HA -0.367 4.255 4.480 0.236 0.000 0.262 42 M C 1.964 178.541 176.300 0.461 0.000 1.065 42 M CA 3.772 59.243 55.300 0.286 0.000 1.114 42 M CB 0.075 32.861 32.600 0.310 0.000 1.361 42 M HN -0.477 7.858 8.290 0.077 0.000 0.408 43 W N -0.629 120.900 121.300 0.381 0.000 2.355 43 W HA -0.499 4.537 4.660 0.627 0.000 0.309 43 W C 1.280 178.007 176.519 0.346 0.000 1.206 43 W CA 4.640 62.296 57.345 0.518 0.000 1.284 43 W CB -0.115 29.728 29.460 0.639 0.000 1.145 43 W HN 0.039 8.448 8.180 0.556 0.105 0.502 44 K N -0.382 120.185 120.400 0.278 0.000 2.009 44 K HA -0.545 3.580 4.320 -0.324 0.000 0.210 44 K C 2.217 178.792 176.600 -0.042 0.000 1.049 44 K CA 3.622 59.901 56.287 -0.013 0.000 0.929 44 K CB -0.214 32.363 32.500 0.128 0.000 0.714 44 K HN -0.257 8.294 8.250 0.503 0.000 0.440 45 E N -1.586 118.659 120.200 0.075 0.000 2.085 45 E HA -0.401 3.962 4.350 0.022 0.000 0.194 45 E C 2.455 179.098 176.600 0.071 0.000 0.994 45 E CA 2.885 59.326 56.400 0.069 0.000 0.801 45 E CB -0.016 29.752 29.700 0.114 0.000 0.743 45 E HN -0.070 8.263 8.360 0.137 0.109 0.453 46 Y N -0.222 120.074 120.300 -0.006 0.000 2.145 46 Y HA -0.435 4.116 4.550 0.002 0.000 0.286 46 Y C 2.386 178.224 175.900 -0.104 0.000 1.145 46 Y CA 3.549 61.635 58.100 -0.023 0.000 1.148 46 Y CB 0.149 38.627 38.460 0.029 0.000 0.981 46 Y HN -0.021 8.433 8.280 0.290 0.000 0.507 47 M N -3.408 116.105 119.600 -0.144 0.000 2.557 47 M HA -0.306 4.043 4.480 -0.219 0.000 0.259 47 M C 0.300 176.472 176.300 -0.213 0.000 1.086 47 M CA 2.986 58.131 55.300 -0.258 0.000 1.096 47 M CB -0.020 32.294 32.600 -0.477 0.000 1.424 47 M HN -0.050 8.150 8.290 -0.150 0.000 0.488 48 L N -5.771 115.351 121.223 -0.167 0.000 2.585 48 L HA 0.053 4.317 4.340 -0.127 0.000 0.226 48 L C 0.037 176.842 176.870 -0.109 0.000 1.113 48 L CA -0.598 54.169 54.840 -0.122 0.000 0.876 48 L CB -0.112 41.895 42.059 -0.086 0.000 1.072 48 L HN -0.885 7.072 8.230 -0.142 0.188 0.468 49 R N 0.100 120.512 120.500 -0.148 0.000 2.389 49 R HA 0.189 4.470 4.340 -0.097 0.000 0.295 49 R C -0.471 175.741 176.300 -0.147 0.000 1.075 49 R CA -1.853 54.158 56.100 -0.147 0.000 1.005 49 R CB -0.141 30.036 30.300 -0.205 0.000 0.987 49 R HN -0.826 7.155 8.270 -0.186 0.177 0.452 50 P HA -0.046 4.332 4.420 -0.069 0.000 0.237 50 P C -0.337 176.913 177.300 -0.084 0.000 1.178 50 P CA 0.912 63.967 63.100 -0.076 0.000 0.766 50 P CB -0.034 31.636 31.700 -0.050 0.000 0.876 51 S N -2.037 113.597 115.700 -0.111 0.000 2.496 51 S HA -0.066 4.361 4.470 -0.072 0.000 0.224 51 S C -0.289 174.227 174.600 -0.141 0.000 0.996 51 S CA 0.697 58.834 58.200 -0.105 0.000 0.927 51 S CB -0.136 63.006 63.200 -0.097 0.000 0.774 51 S HN 0.013 8.175 8.310 -0.126 0.072 0.524 52 V N 4.536 124.323 119.914 -0.212 0.000 2.389 52 V HA -0.100 3.892 4.120 -0.212 0.000 0.264 52 V C -0.803 175.222 176.094 -0.115 0.000 1.049 52 V CA -0.875 61.283 62.300 -0.236 0.000 0.932 52 V CB -0.968 30.592 31.823 -0.439 0.000 1.011 52 V HN -0.703 7.192 8.190 -0.221 0.162 0.475 53 N N 7.590 126.247 118.700 -0.072 0.000 2.371 53 N HA -0.093 4.622 4.740 -0.041 0.000 0.243 53 N C 1.230 176.720 175.510 -0.034 0.000 1.287 53 N CA -0.059 52.964 53.050 -0.045 0.000 0.911 53 N CB 1.784 40.248 38.487 -0.039 0.000 1.142 53 N HN 0.035 8.374 8.380 -0.069 0.000 0.451 54 T N 1.526 116.048 114.554 -0.053 0.000 2.778 54 T HA -0.400 3.938 4.350 -0.019 0.000 0.269 54 T C 1.535 176.151 174.700 -0.140 0.000 1.050 54 T CA 4.416 66.440 62.100 -0.126 0.000 1.137 54 T CB -0.356 68.346 68.868 -0.276 0.000 0.860 54 T HN 0.302 8.507 8.240 -0.057 0.000 0.468 55 R N 0.902 121.346 120.500 -0.093 0.000 2.083 55 R HA -0.227 4.063 4.340 -0.084 0.000 0.237 55 R C 2.679 178.970 176.300 -0.016 0.000 1.137 55 R CA 2.984 59.048 56.100 -0.059 0.000 0.951 55 R CB -1.156 29.125 30.300 -0.031 0.000 0.851 55 R HN 0.401 8.603 8.270 -0.081 0.020 0.434 56 R N -1.247 119.259 120.500 0.010 0.000 2.090 56 R HA -0.189 4.195 4.340 0.073 0.000 0.228 56 R C 2.255 178.605 176.300 0.083 0.000 1.110 56 R CA 2.101 58.239 56.100 0.063 0.000 0.973 56 R CB -0.608 29.741 30.300 0.082 0.000 0.869 56 R HN -0.490 7.776 8.270 -0.006 0.000 0.440 57 K N 0.290 120.731 120.400 0.069 0.000 2.026 57 K HA -0.336 4.034 4.320 0.082 0.000 0.208 57 K C 2.261 178.952 176.600 0.151 0.000 1.048 57 K CA 4.031 60.397 56.287 0.130 0.000 0.929 57 K CB -0.270 32.388 32.500 0.263 0.000 0.713 57 K HN -0.071 8.127 8.250 0.039 0.076 0.439 58 L N -0.196 121.076 121.223 0.081 0.000 2.083 58 L HA -0.300 4.048 4.340 0.013 0.000 0.209 58 L C 1.573 178.215 176.870 -0.381 0.000 1.083 58 L CA 2.826 57.593 54.840 -0.121 0.000 0.752 58 L CB -0.218 41.709 42.059 -0.220 0.000 0.899 58 L HN 0.155 8.403 8.230 0.030 0.000 0.433 59 L N -2.128 119.021 121.223 -0.124 0.000 2.017 59 L HA -0.297 4.083 4.340 0.067 0.000 0.208 59 L C 2.439 179.373 176.870 0.107 0.000 1.073 59 L CA 3.036 57.886 54.840 0.017 0.000 0.745 59 L CB -1.245 40.870 42.059 0.094 0.000 0.894 59 L HN -0.407 7.706 8.230 -0.040 0.093 0.432 60 G N -2.169 106.729 108.800 0.164 0.000 2.422 60 G HA2 -0.300 3.848 3.960 0.313 0.000 0.218 60 G HA3 -0.300 3.889 3.960 0.381 0.000 0.218 60 G C 1.217 176.439 174.900 0.537 0.000 1.140 60 G CA 1.903 47.215 45.100 0.352 0.000 0.775 60 G HN 0.137 8.506 8.290 0.132 0.000 0.545 61 L N 2.035 123.457 121.223 0.332 0.000 2.083 61 L HA -0.262 4.492 4.340 0.690 0.000 0.209 61 L C 1.485 178.509 176.870 0.256 0.000 1.083 61 L CA 2.271 57.323 54.840 0.353 0.000 0.752 61 L CB -0.171 41.979 42.059 0.152 0.000 0.899 61 L HN -0.362 7.849 8.230 0.156 0.112 0.433 62 Y N -2.707 117.718 120.300 0.208 0.000 2.181 62 Y HA -0.332 4.285 4.550 0.112 0.000 0.288 62 Y C 2.416 178.375 175.900 0.099 0.000 1.146 62 Y CA 2.287 60.466 58.100 0.132 0.000 1.164 62 Y CB -1.156 37.376 38.460 0.120 0.000 0.982 62 Y HN -0.635 7.524 8.280 -0.024 0.106 0.515 63 L N -0.383 120.991 121.223 0.251 0.000 2.083 63 L HA -0.326 4.082 4.340 0.114 0.000 0.209 63 L C 1.433 178.238 176.870 -0.109 0.000 1.083 63 L CA 3.108 58.009 54.840 0.102 0.000 0.752 63 L CB -0.369 41.764 42.059 0.123 0.000 0.899 63 L HN -0.648 7.672 8.230 0.289 0.084 0.433 64 M N -1.258 118.198 119.600 -0.240 0.000 2.099 64 M HA -0.423 3.371 4.480 -1.142 0.000 0.262 64 M C 1.610 177.689 176.300 -0.368 0.000 1.067 64 M CA 3.092 57.984 55.300 -0.681 0.000 1.124 64 M CB -0.951 31.120 32.600 -0.882 0.000 1.353 64 M HN -0.545 7.622 8.290 -0.032 0.103 0.410 65 N N -0.564 118.079 118.700 -0.096 0.000 2.149 65 N HA -0.420 4.288 4.740 -0.053 0.000 0.188 65 N C 1.884 177.353 175.510 -0.069 0.000 1.019 65 N CA 3.737 56.765 53.050 -0.036 0.000 0.857 65 N CB 0.171 38.698 38.487 0.067 0.000 0.997 65 N HN -0.459 7.923 8.380 0.003 0.000 0.426 66 H N 1.388 120.386 119.070 -0.119 0.000 2.270 66 H HA -0.197 4.301 4.556 -0.097 0.000 0.299 66 H C 2.325 177.536 175.328 -0.195 0.000 1.077 66 H CA 3.910 59.884 56.048 -0.124 0.000 1.294 66 H CB 0.545 30.258 29.762 -0.083 0.000 1.371 66 H HN -0.405 7.921 8.280 0.095 0.012 0.491 67 V N -3.719 116.130 119.914 -0.110 0.000 2.407 67 V HA -0.344 3.634 4.120 -0.235 0.000 0.248 67 V C 2.361 178.284 176.094 -0.285 0.000 1.055 67 V CA 3.562 65.673 62.300 -0.315 0.000 1.049 67 V CB -0.075 31.381 31.823 -0.612 0.000 0.662 67 V HN -0.357 7.740 8.190 -0.155 0.000 0.455 68 V N -5.416 114.345 119.914 -0.255 0.000 2.667 68 V HA -0.352 3.733 4.120 -0.058 0.000 0.252 68 V C 1.192 177.185 176.094 -0.169 0.000 1.065 68 V CA 2.542 64.751 62.300 -0.151 0.000 1.083 68 V CB -0.192 31.564 31.823 -0.111 0.000 0.692 68 V HN -0.334 7.673 8.190 -0.306 0.000 0.468 69 Q N -0.850 118.851 119.800 -0.165 0.000 2.062 69 Q HA -0.174 4.061 4.340 -0.175 0.000 0.196 69 Q C 3.013 178.946 176.000 -0.113 0.000 0.967 69 Q CA 2.689 58.399 55.803 -0.155 0.000 0.832 69 Q CB 0.466 29.104 28.738 -0.167 0.000 0.899 69 Q HN -0.585 7.567 8.270 -0.159 0.022 0.442 70 Q N -1.436 118.312 119.800 -0.085 0.000 2.369 70 Q HA -0.204 4.106 4.340 -0.050 0.000 0.206 70 Q C 2.023 178.001 176.000 -0.038 0.000 0.963 70 Q CA 1.874 57.650 55.803 -0.044 0.000 0.894 70 Q CB -0.368 28.384 28.738 0.023 0.000 0.965 70 Q HN 0.231 8.451 8.270 -0.082 0.000 0.475 71 A N -0.124 122.668 122.820 -0.046 0.000 2.070 71 A HA -0.259 4.083 4.320 0.036 0.000 0.220 71 A C 1.593 179.177 177.584 0.000 0.000 1.159 71 A CA 2.835 54.878 52.037 0.010 0.000 0.656 71 A CB -0.868 18.173 19.000 0.068 0.000 0.800 71 A HN -0.287 7.671 8.150 -0.076 0.147 0.453 72 K N -2.810 117.570 120.400 -0.033 0.000 2.097 72 K HA -0.224 4.078 4.320 -0.030 0.000 0.206 72 K C 2.107 178.690 176.600 -0.029 0.000 1.049 72 K CA 2.282 58.546 56.287 -0.037 0.000 0.933 72 K CB -0.300 32.165 32.500 -0.058 0.000 0.717 72 K HN -0.563 7.614 8.250 -0.054 0.041 0.442 73 G N -2.800 105.984 108.800 -0.027 0.000 2.494 73 G HA2 -0.019 3.927 3.960 -0.024 0.000 0.216 73 G HA3 -0.019 3.929 3.960 -0.021 0.000 0.216 73 G C 0.626 175.514 174.900 -0.019 0.000 1.140 73 G CA 0.743 45.830 45.100 -0.022 0.000 0.801 73 G HN -0.623 7.536 8.290 -0.030 0.114 0.536 74 Q N -0.681 119.110 119.800 -0.014 0.000 2.331 74 Q HA -0.036 4.288 4.340 -0.026 0.000 0.203 74 Q C 0.533 176.507 176.000 -0.044 0.000 0.944 74 Q CA 0.353 56.143 55.803 -0.022 0.000 0.892 74 Q CB 0.711 29.451 28.738 0.004 0.000 0.983 74 Q HN -0.667 7.501 8.270 -0.009 0.097 0.482 75 K N -5.770 114.613 120.400 -0.028 0.000 3.230 75 K HA -0.319 3.989 4.320 -0.019 0.000 0.285 75 K C -0.989 175.583 176.600 -0.046 0.000 1.196 75 K CA 0.337 56.604 56.287 -0.033 0.000 0.838 75 K CB -2.774 29.702 32.500 -0.041 0.000 1.262 75 K HN 0.050 8.153 8.250 -0.016 0.138 0.492 76 I N -0.330 120.225 120.570 -0.025 0.000 2.313 76 I HA 0.204 4.312 4.170 -0.105 0.000 0.286 76 I C 0.939 177.096 176.117 0.067 0.000 1.091 76 I CA -2.206 59.072 61.300 -0.037 0.000 1.216 76 I CB -2.233 35.729 38.000 -0.065 0.000 1.434 76 I HN -0.687 7.500 8.210 0.009 0.029 0.487 77 I N 3.175 123.769 120.570 0.041 0.000 3.001 77 I HA -0.180 4.227 4.170 0.110 -0.171 0.268 77 I C 1.103 177.280 176.117 0.100 0.000 1.267 77 I CA 2.150 63.499 61.300 0.082 0.000 1.472 77 I CB 0.240 38.273 38.000 0.055 0.000 1.089 77 I HN -0.277 7.936 8.210 0.005 0.000 0.468 78 Q N 0.827 120.655 119.800 0.047 0.000 2.135 78 Q HA -0.356 3.984 4.340 0.001 0.000 0.204 78 Q C 1.944 177.955 176.000 0.017 0.000 0.981 78 Q CA 3.897 59.695 55.803 -0.008 0.000 0.856 78 Q CB -0.922 27.779 28.738 -0.063 0.000 0.902 78 Q HN 0.126 8.353 8.270 0.019 0.054 0.425 79 F N -0.762 119.268 119.950 0.134 0.000 2.084 79 F HA -0.360 4.284 4.527 0.195 0.000 0.296 79 F C 2.107 178.096 175.800 0.316 0.000 1.111 79 F CA 4.188 62.323 58.000 0.226 0.000 1.224 79 F CB -0.185 38.951 39.000 0.227 0.000 0.991 79 F HN -0.647 7.760 8.300 0.199 0.012 0.471 80 Q N -1.676 118.405 119.800 0.469 0.000 2.170 80 Q HA -0.446 4.307 4.340 0.688 0.000 0.203 80 Q C 2.088 178.341 176.000 0.422 0.000 0.976 80 Q CA 3.407 59.514 55.803 0.506 0.000 0.858 80 Q CB -0.272 28.665 28.738 0.332 0.000 0.907 80 Q HN -0.108 8.398 8.270 0.395 0.000 0.433 81 D N 0.053 120.598 120.400 0.242 0.000 2.084 81 D HA -0.236 4.484 4.640 0.132 0.000 0.196 81 D C 2.054 178.388 176.300 0.058 0.000 0.985 81 D CA 3.625 57.700 54.000 0.126 0.000 0.826 81 D CB 0.135 40.977 40.800 0.070 0.000 0.978 81 D HN 0.404 8.784 8.370 0.219 0.121 0.456 82 S N 1.035 116.753 115.700 0.030 0.000 2.368 82 S HA -0.249 4.169 4.470 -0.087 0.000 0.224 82 S C 2.283 176.813 174.600 -0.116 0.000 1.029 82 S CA 3.672 61.816 58.200 -0.093 0.000 0.988 82 S CB 0.138 63.211 63.200 -0.211 0.000 0.838 82 S HN -0.378 7.970 8.310 0.062 0.000 0.462 83 F N 0.603 120.578 119.950 0.042 0.000 2.367 83 F HA -0.152 4.368 4.527 -0.012 0.000 0.298 83 F C 2.279 177.956 175.800 -0.205 0.000 1.094 83 F CA 3.116 61.095 58.000 -0.035 0.000 1.409 83 F CB -0.135 38.849 39.000 -0.026 0.000 1.064 83 F HN 0.326 8.773 8.300 0.244 0.000 0.528 84 G N -1.342 107.353 108.800 -0.176 0.000 2.402 84 G HA2 -0.365 2.663 3.960 -1.553 0.000 0.216 84 G HA3 -0.365 3.270 3.960 -0.650 -0.066 0.216 84 G C 0.440 175.143 174.900 -0.329 0.000 1.162 84 G CA 1.915 46.581 45.100 -0.722 0.000 0.777 84 G HN 0.164 8.269 8.290 0.040 0.209 0.539 85 K N 0.796 121.115 120.400 -0.134 0.000 2.211 85 K HA -0.229 4.046 4.320 -0.075 0.000 0.203 85 K C 1.913 178.502 176.600 -0.019 0.000 1.050 85 K CA 2.601 58.848 56.287 -0.066 0.000 0.945 85 K CB -0.269 32.209 32.500 -0.038 0.000 0.732 85 K HN -0.507 7.686 8.250 -0.096 0.000 0.451 86 V N -5.595 114.340 119.914 0.035 0.000 3.174 86 V HA 0.072 4.243 4.120 0.085 0.000 0.254 86 V C 1.063 177.289 176.094 0.220 0.000 1.120 86 V CA 1.229 63.614 62.300 0.142 0.000 1.114 86 V CB -0.180 31.793 31.823 0.250 0.000 0.756 86 V HN -0.821 7.355 8.190 0.022 0.027 0.467 87 A N 1.891 124.810 122.820 0.166 0.000 1.902 87 A HA -0.410 4.181 4.320 0.452 0.000 0.217 87 A C 1.194 178.826 177.584 0.079 0.000 1.181 87 A CA 3.326 55.471 52.037 0.179 0.000 0.623 87 A CB -1.051 17.909 19.000 -0.067 0.000 0.818 87 A HN 0.045 8.114 8.150 0.039 0.105 0.443 88 A N -3.104 119.712 122.820 -0.007 0.000 1.940 88 A HA -0.391 3.930 4.320 0.001 0.000 0.219 88 A C 1.973 179.561 177.584 0.005 0.000 1.176 88 A CA 3.395 55.428 52.037 -0.006 0.000 0.631 88 A CB -0.768 18.217 19.000 -0.025 0.000 0.814 88 A HN -0.361 7.755 8.150 -0.057 0.000 0.446 89 E N -1.250 118.958 120.200 0.014 0.000 2.021 89 E HA -0.181 4.161 4.350 -0.013 0.000 0.189 89 E C 2.140 178.725 176.600 -0.025 0.000 0.980 89 E CA 2.194 58.591 56.400 -0.004 0.000 0.803 89 E CB -0.419 29.282 29.700 0.001 0.000 0.766 89 E HN -0.695 7.569 8.360 0.029 0.113 0.449 90 V N 0.983 120.889 119.914 -0.014 0.000 2.287 90 V HA -0.487 3.541 4.120 -0.153 0.000 0.248 90 V C 1.847 177.885 176.094 -0.093 0.000 1.053 90 V CA 5.061 67.303 62.300 -0.098 0.000 1.027 90 V CB -0.286 31.430 31.823 -0.178 0.000 0.646 90 V HN 0.111 8.329 8.190 0.046 0.000 0.447 91 L N -1.862 119.355 121.223 -0.009 0.000 2.083 91 L HA -0.348 3.955 4.340 -0.063 0.000 0.209 91 L C 2.292 179.121 176.870 -0.069 0.000 1.083 91 L CA 3.242 58.066 54.840 -0.027 0.000 0.752 91 L CB -1.362 40.721 42.059 0.039 0.000 0.899 91 L HN 0.726 8.876 8.230 0.054 0.113 0.433 92 G N -3.079 105.691 108.800 -0.049 0.000 2.443 92 G HA2 -0.298 3.638 3.960 -0.041 0.000 0.219 92 G HA3 -0.298 3.641 3.960 -0.036 0.000 0.219 92 G C 0.876 175.730 174.900 -0.076 0.000 1.131 92 G CA 1.633 46.704 45.100 -0.050 0.000 0.775 92 G HN -0.458 7.727 8.290 -0.030 0.087 0.547 93 R N 0.230 120.667 120.500 -0.105 0.000 2.057 93 R HA -0.040 4.248 4.340 -0.087 0.000 0.224 93 R C 2.857 179.043 176.300 -0.190 0.000 1.136 93 R CA 0.990 57.017 56.100 -0.123 0.000 0.968 93 R CB -0.175 30.049 30.300 -0.127 0.000 0.863 93 R HN -0.526 7.541 8.270 -0.104 0.140 0.433 94 I N -3.095 117.279 120.570 -0.325 0.000 2.361 94 I HA -0.407 3.388 4.170 -0.625 0.000 0.251 94 I C 0.928 176.752 176.117 -0.488 0.000 1.133 94 I CA 3.668 64.569 61.300 -0.665 0.000 1.413 94 I CB -0.911 36.415 38.000 -1.123 0.000 1.073 94 I HN 0.455 8.490 8.210 -0.291 0.000 0.424 95 N N 0.135 118.685 118.700 -0.250 0.000 2.453 95 N HA -0.233 4.464 4.740 -0.070 0.000 0.183 95 N C 0.905 176.397 175.510 -0.031 0.000 1.041 95 N CA 2.303 55.294 53.050 -0.098 0.000 0.900 95 N CB 0.397 38.852 38.487 -0.055 0.000 0.961 95 N HN -0.142 8.086 8.380 -0.223 0.019 0.443 96 Q N -2.999 116.774 119.800 -0.045 0.000 2.219 96 Q HA 0.133 4.483 4.340 0.018 0.000 0.209 96 Q C -0.227 175.787 176.000 0.023 0.000 0.854 96 Q CA 0.651 56.453 55.803 -0.002 0.000 0.960 96 Q CB 0.274 29.005 28.738 -0.012 0.000 1.116 96 Q HN -0.254 7.789 8.270 -0.092 0.171 0.500 97 E N -1.683 118.543 120.200 0.045 0.000 2.444 97 E HA 0.065 4.466 4.350 0.084 0.000 0.209 97 E C 0.094 176.853 176.600 0.265 0.000 0.806 97 E CA -0.330 56.140 56.400 0.117 0.000 1.240 97 E CB 1.480 31.238 29.700 0.096 0.000 1.238 97 E HN -0.460 7.720 8.360 0.004 0.182 0.591 98 F N 3.766 123.712 119.950 -0.007 0.000 2.484 98 F HA 0.075 4.596 4.527 -0.010 0.000 0.360 98 F C -0.980 174.823 175.800 0.004 0.000 1.101 98 F CA -2.764 55.233 58.000 -0.004 0.000 1.251 98 F CB -0.724 38.275 39.000 -0.002 0.000 1.132 98 F HN -0.073 8.278 8.300 0.259 0.104 0.570 99 P HA 0.143 4.601 4.420 0.063 0.000 0.275 99 P C 0.191 177.534 177.300 0.071 0.000 1.270 99 P CA -0.739 62.395 63.100 0.057 0.000 0.791 99 P CB 1.102 32.800 31.700 -0.004 0.000 1.089 100 R N -1.070 119.461 120.500 0.051 0.000 2.091 100 R HA -0.378 4.001 4.340 0.065 0.000 0.238 100 R C 1.954 178.284 176.300 0.050 0.000 1.136 100 R CA 3.863 59.995 56.100 0.053 0.000 0.959 100 R CB -1.129 29.195 30.300 0.039 0.000 0.856 100 R HN 0.455 8.748 8.270 0.039 0.000 0.437 101 D N -2.444 117.974 120.400 0.031 0.000 2.178 101 D HA -0.197 4.463 4.640 0.033 0.000 0.202 101 D C 1.894 178.216 176.300 0.037 0.000 0.974 101 D CA 2.977 56.993 54.000 0.026 0.000 0.841 101 D CB -0.663 40.140 40.800 0.006 0.000 0.953 101 D HN 0.387 8.769 8.370 0.019 0.000 0.478 102 L N -0.535 120.706 121.223 0.029 0.000 2.162 102 L HA -0.143 4.221 4.340 0.039 0.000 0.205 102 L C 1.768 178.757 176.870 0.199 0.000 1.086 102 L CA 1.749 56.621 54.840 0.053 0.000 0.778 102 L CB -0.134 41.826 42.059 -0.164 0.000 0.928 102 L HN -0.952 7.175 8.230 0.016 0.112 0.446 103 K N -0.630 119.884 120.400 0.190 0.000 2.147 103 K HA -0.357 4.094 4.320 0.218 0.000 0.205 103 K C 2.026 178.702 176.600 0.125 0.000 1.049 103 K CA 3.613 60.005 56.287 0.174 0.000 0.936 103 K CB -0.721 31.856 32.500 0.129 0.000 0.722 103 K HN 0.525 8.865 8.250 0.151 0.000 0.446 104 K N -0.759 119.702 120.400 0.102 0.000 2.097 104 K HA -0.227 4.137 4.320 0.074 0.000 0.205 104 K C 2.284 178.942 176.600 0.096 0.000 1.050 104 K CA 3.213 59.550 56.287 0.082 0.000 0.938 104 K CB -0.131 32.407 32.500 0.064 0.000 0.718 104 K HN -0.462 7.830 8.250 0.096 0.016 0.442 105 K N -1.002 119.468 120.400 0.117 0.000 2.057 105 K HA -0.263 4.129 4.320 0.121 0.000 0.206 105 K C 2.678 179.378 176.600 0.166 0.000 1.050 105 K CA 3.186 59.559 56.287 0.143 0.000 0.935 105 K CB 0.001 32.601 32.500 0.167 0.000 0.715 105 K HN -0.745 7.484 8.250 0.117 0.091 0.439 106 L N -3.630 117.699 121.223 0.176 0.000 2.291 106 L HA -0.124 4.324 4.340 0.181 0.000 0.214 106 L C 1.761 178.703 176.870 0.120 0.000 1.120 106 L CA 2.916 57.854 54.840 0.162 0.000 0.799 106 L CB -0.966 41.186 42.059 0.155 0.000 0.925 106 L HN -0.267 8.078 8.230 0.190 0.000 0.446 107 S N 1.630 117.391 115.700 0.103 0.000 2.356 107 S HA -0.353 4.160 4.470 0.072 0.000 0.223 107 S C 1.905 176.548 174.600 0.072 0.000 1.032 107 S CA 4.425 62.672 58.200 0.078 0.000 1.005 107 S CB -0.567 62.673 63.200 0.066 0.000 0.867 107 S HN -0.116 8.118 8.310 0.110 0.142 0.449 108 R N 0.496 121.041 120.500 0.075 0.000 2.148 108 R HA -0.184 4.184 4.340 0.047 0.000 0.223 108 R C 1.996 178.336 176.300 0.065 0.000 1.088 108 R CA 2.800 58.936 56.100 0.060 0.000 0.985 108 R CB -0.632 29.700 30.300 0.053 0.000 0.880 108 R HN -0.750 7.571 8.270 0.084 0.000 0.451 109 V N 1.792 121.763 119.914 0.096 0.000 2.307 109 V HA -0.333 3.838 4.120 0.085 0.000 0.245 109 V C 2.034 178.183 176.094 0.092 0.000 1.045 109 V CA 4.282 66.646 62.300 0.106 0.000 1.024 109 V CB -0.220 31.702 31.823 0.166 0.000 0.651 109 V HN -0.630 7.506 8.190 0.112 0.122 0.449 110 V N -0.958 119.018 119.914 0.102 0.000 2.871 110 V HA -0.382 3.820 4.120 0.136 0.000 0.256 110 V C 0.762 176.904 176.094 0.080 0.000 1.082 110 V CA 2.370 64.736 62.300 0.110 0.000 1.105 110 V CB -0.276 31.614 31.823 0.111 0.000 0.713 110 V HN 0.278 8.531 8.190 0.104 0.000 0.473 111 N N 0.902 119.638 118.700 0.059 0.000 2.106 111 N HA -0.268 4.498 4.740 0.043 0.000 0.188 111 N C 1.655 177.178 175.510 0.021 0.000 1.029 111 N CA 3.489 56.563 53.050 0.040 0.000 0.848 111 N CB -0.175 38.333 38.487 0.034 0.000 1.007 111 N HN -0.389 7.909 8.380 0.064 0.120 0.423 112 I N -0.131 120.445 120.570 0.012 0.000 2.454 112 I HA -0.406 3.753 4.170 -0.018 0.000 0.254 112 I C 1.181 177.272 176.117 -0.042 0.000 1.156 112 I CA 2.911 64.201 61.300 -0.017 0.000 1.433 112 I CB -0.090 37.895 38.000 -0.025 0.000 1.082 112 I HN -0.488 7.736 8.210 0.023 0.000 0.432 113 L N -1.819 119.387 121.223 -0.029 0.000 2.056 113 L HA -0.452 3.779 4.340 -0.183 0.000 0.207 113 L C 1.629 178.458 176.870 -0.069 0.000 1.078 113 L CA 3.275 58.062 54.840 -0.089 0.000 0.749 113 L CB -0.736 41.326 42.059 0.005 0.000 0.901 113 L HN -0.586 7.512 8.230 0.010 0.138 0.433 114 K N -3.808 116.598 120.400 0.010 0.000 2.243 114 K HA -0.122 4.216 4.320 0.031 0.000 0.201 114 K C 2.193 178.793 176.600 0.000 0.000 1.051 114 K CA 2.384 58.686 56.287 0.026 0.000 0.970 114 K CB -0.430 32.103 32.500 0.056 0.000 0.755 114 K HN -0.694 7.574 8.250 0.030 0.000 0.465 115 E N -0.760 119.434 120.200 -0.009 0.000 2.107 115 E HA -0.157 4.189 4.350 -0.006 0.000 0.191 115 E C 1.561 178.143 176.600 -0.029 0.000 0.982 115 E CA 1.886 58.278 56.400 -0.014 0.000 0.809 115 E CB 0.066 29.759 29.700 -0.012 0.000 0.756 115 E HN -0.179 8.098 8.360 -0.007 0.079 0.459 116 R N -4.266 116.204 120.500 -0.051 0.000 2.317 116 R HA 0.147 4.457 4.340 -0.051 0.000 0.208 116 R C -0.887 175.368 176.300 -0.075 0.000 0.914 116 R CA -1.967 54.093 56.100 -0.066 0.000 1.060 116 R CB -0.179 30.068 30.300 -0.088 0.000 1.015 116 R HN -0.513 7.722 8.270 -0.058 0.000 0.498 117 N N -0.820 117.841 118.700 -0.065 0.000 2.696 117 N HA -0.316 4.406 4.740 -0.030 0.000 0.256 117 N C -0.191 175.254 175.510 -0.108 0.000 1.031 117 N CA 1.247 54.265 53.050 -0.054 0.000 0.730 117 N CB -0.669 37.803 38.487 -0.026 0.000 0.894 117 N HN -0.839 7.303 8.380 -0.050 0.208 0.544 118 I N -3.292 117.140 120.570 -0.231 0.000 2.233 118 I HA -0.256 3.741 4.170 -0.288 0.000 0.243 118 I C 0.231 176.108 176.117 -0.400 0.000 1.093 118 I CA 2.563 63.605 61.300 -0.430 0.000 1.380 118 I CB -0.388 37.137 38.000 -0.792 0.000 1.067 118 I HN 0.258 8.333 8.210 -0.225 0.000 0.413 119 F N -4.184 115.783 119.950 0.028 0.000 2.518 119 F HA 0.071 4.624 4.527 0.043 0.000 0.338 119 F C -0.524 175.294 175.800 0.030 0.000 1.065 119 F CA -1.784 56.239 58.000 0.037 0.000 1.012 119 F CB 1.493 40.522 39.000 0.047 0.000 1.297 119 F HN -0.783 7.375 8.300 -0.237 0.000 0.489 120 S N 0.056 115.906 115.700 0.249 0.000 2.572 120 S HA 0.020 4.552 4.470 0.104 0.000 0.279 120 S C 1.753 176.424 174.600 0.118 0.000 1.341 120 S CA 0.404 58.685 58.200 0.135 0.000 1.043 120 S CB 0.865 64.126 63.200 0.101 0.000 0.887 120 S HN 0.252 8.737 8.310 0.292 0.000 0.516 121 K N 4.555 125.002 120.400 0.079 0.000 2.211 121 K HA -0.405 3.959 4.320 0.073 0.000 0.204 121 K C 2.015 178.648 176.600 0.056 0.000 1.047 121 K CA 3.236 59.561 56.287 0.064 0.000 0.935 121 K CB -0.772 31.754 32.500 0.043 0.000 0.728 121 K HN 0.698 8.988 8.250 0.065 0.000 0.452 122 Q N -1.615 118.215 119.800 0.050 0.000 2.061 122 Q HA -0.248 4.110 4.340 0.030 0.000 0.204 122 Q C 2.012 178.033 176.000 0.035 0.000 0.984 122 Q CA 2.828 58.653 55.803 0.036 0.000 0.846 122 Q CB -0.509 28.247 28.738 0.030 0.000 0.902 122 Q HN 0.276 8.546 8.270 0.054 0.032 0.421 123 V N -1.616 118.324 119.914 0.043 0.000 2.649 123 V HA -0.178 3.946 4.120 0.008 0.000 0.248 123 V C 0.747 176.868 176.094 0.045 0.000 1.054 123 V CA 1.639 63.952 62.300 0.022 0.000 1.073 123 V CB 0.344 32.154 31.823 -0.021 0.000 0.699 123 V HN -0.675 7.551 8.190 0.060 0.000 0.463 124 V N 1.703 121.675 119.914 0.096 0.000 2.332 124 V HA -0.647 3.566 4.120 0.155 0.000 0.248 124 V C 1.253 177.391 176.094 0.074 0.000 1.055 124 V CA 5.135 67.507 62.300 0.120 0.000 1.038 124 V CB -0.594 31.309 31.823 0.135 0.000 0.651 124 V HN 0.322 8.578 8.190 0.109 0.000 0.450 125 N N -1.927 116.805 118.700 0.054 0.000 2.381 125 N HA -0.264 4.498 4.740 0.038 0.000 0.182 125 N C 1.690 177.217 175.510 0.028 0.000 1.025 125 N CA 3.204 56.276 53.050 0.037 0.000 0.888 125 N CB -0.029 38.475 38.487 0.030 0.000 0.965 125 N HN -0.234 8.179 8.380 0.055 0.000 0.438 126 D N 0.614 121.029 120.400 0.026 0.000 2.183 126 D HA -0.038 4.609 4.640 0.012 0.000 0.205 126 D C 1.846 178.155 176.300 0.016 0.000 0.962 126 D CA 2.695 56.704 54.000 0.015 0.000 0.849 126 D CB 0.134 40.938 40.800 0.006 0.000 0.978 126 D HN -0.503 7.707 8.370 0.031 0.179 0.488 127 I N -0.147 120.438 120.570 0.026 0.000 2.163 127 I HA -0.495 3.687 4.170 0.020 0.000 0.240 127 I C 1.651 177.788 176.117 0.033 0.000 1.081 127 I CA 4.177 65.496 61.300 0.032 0.000 1.353 127 I CB 0.048 38.082 38.000 0.057 0.000 1.054 127 I HN -0.208 7.935 8.210 0.033 0.086 0.407 128 E N -1.290 118.934 120.200 0.040 0.000 2.110 128 E HA -0.391 3.981 4.350 0.036 0.000 0.193 128 E C 2.200 178.811 176.600 0.019 0.000 0.988 128 E CA 3.207 59.627 56.400 0.033 0.000 0.804 128 E CB -0.833 28.888 29.700 0.036 0.000 0.745 128 E HN -0.069 8.320 8.360 0.048 0.000 0.458 129 R N -1.522 118.987 120.500 0.015 0.000 2.115 129 R HA -0.223 4.119 4.340 0.004 0.000 0.226 129 R C 2.288 178.589 176.300 0.000 0.000 1.100 129 R CA 2.723 58.827 56.100 0.006 0.000 0.980 129 R CB -0.548 29.756 30.300 0.006 0.000 0.875 129 R HN -0.594 7.678 8.270 0.019 0.010 0.445 130 S N 1.206 116.907 115.700 0.002 0.000 2.383 130 S HA -0.259 4.207 4.470 -0.007 0.000 0.227 130 S C 2.082 176.678 174.600 -0.007 0.000 1.026 130 S CA 4.395 62.593 58.200 -0.004 0.000 0.981 130 S CB -0.238 62.960 63.200 -0.004 0.000 0.818 130 S HN -0.424 7.802 8.310 0.007 0.088 0.472 131 L N 0.082 121.305 121.223 -0.000 0.000 2.056 131 L HA -0.341 3.996 4.340 -0.005 0.000 0.207 131 L C 1.826 178.690 176.870 -0.009 0.000 1.078 131 L CA 2.962 57.801 54.840 -0.001 0.000 0.749 131 L CB -0.412 41.654 42.059 0.012 0.000 0.901 131 L HN -0.427 7.807 8.230 0.007 0.000 0.433 132 A N -2.362 120.452 122.820 -0.010 0.000 1.968 132 A HA -0.185 4.119 4.320 -0.027 0.000 0.217 132 A C 2.343 179.904 177.584 -0.039 0.000 1.169 132 A CA 2.439 54.462 52.037 -0.023 0.000 0.638 132 A CB -0.723 18.267 19.000 -0.016 0.000 0.812 132 A HN -0.441 7.627 8.150 -0.004 0.079 0.446 133 A N -0.408 122.395 122.820 -0.028 0.000 1.933 133 A HA -0.193 4.313 4.320 -0.036 -0.208 0.218 133 A C 1.991 179.553 177.584 -0.038 0.000 1.175 133 A CA 2.376 54.395 52.037 -0.031 0.000 0.628 133 A CB -0.423 18.566 19.000 -0.018 0.000 0.814 133 A HN 0.298 8.251 8.150 -0.018 0.187 0.444 134 A N -2.995 119.807 122.820 -0.031 0.000 2.119 134 A HA -0.103 4.208 4.320 -0.014 0.000 0.217 134 A C 1.416 178.974 177.584 -0.043 0.000 1.153 134 A CA 2.150 54.173 52.037 -0.023 0.000 0.692 134 A CB -0.438 18.555 19.000 -0.012 0.000 0.799 134 A HN -0.402 7.720 8.150 -0.025 0.013 0.458 135 L N -3.932 117.241 121.223 -0.084 0.000 2.592 135 L HA -0.066 4.198 4.340 -0.127 0.000 0.227 135 L C 0.840 177.481 176.870 -0.382 0.000 1.127 135 L CA 0.856 55.597 54.840 -0.166 0.000 0.884 135 L CB -0.323 41.670 42.059 -0.111 0.000 1.065 135 L HN -0.483 7.521 8.230 -0.069 0.185 0.457 136 E N -1.546 118.503 120.200 -0.252 0.000 2.502 136 E HA -0.088 4.074 4.350 -0.313 0.000 0.194 136 E C -0.803 175.677 176.600 -0.199 0.000 1.062 136 E CA -0.154 56.098 56.400 -0.247 0.000 0.867 136 E CB 0.152 29.794 29.700 -0.096 0.000 0.888 136 E HN -0.609 7.469 8.360 -0.143 0.196 0.510 137 H N 0.000 119.074 119.070 0.007 0.000 2.539 137 H HA 0.000 4.561 4.556 0.008 0.000 0.296 137 H CA 0.000 56.052 56.048 0.007 0.000 1.023 137 H CB 0.000 29.766 29.762 0.007 0.000 1.292 137 H HN 0.000 8.027 8.280 -0.256 0.100 0.496