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 1l73_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWAAAA AALAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 175.769 176.300 -0.885 0.000 1.140 1 M CA 0.000 54.794 55.300 -0.842 0.000 0.988 1 M CB 0.000 31.754 32.600 -1.410 0.000 1.302 2 N N 2.688 120.992 118.700 -0.660 0.000 2.902 2 N HA 0.539 5.278 4.740 -0.001 0.000 0.268 2 N C 0.009 175.338 175.510 -0.300 0.000 1.450 2 N CA -0.790 52.046 53.050 -0.357 0.000 0.819 2 N CB 0.445 38.870 38.487 -0.104 0.000 1.540 2 N HN 0.620 9.000 8.380 -0.000 0.000 0.545 3 I N -0.347 120.130 120.570 -0.155 0.000 2.208 3 I HA -0.045 4.124 4.170 -0.001 0.000 0.245 3 I C 1.240 177.169 176.117 -0.313 0.000 1.097 3 I CA 1.467 62.620 61.300 -0.245 0.000 1.363 3 I CB -0.462 37.342 38.000 -0.327 0.000 1.051 3 I HN 0.607 8.817 8.210 -0.000 0.000 0.413 4 F N 0.821 120.675 119.950 -0.159 0.000 2.102 4 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 4 F C 2.512 178.333 175.800 0.035 0.000 1.105 4 F CA 1.813 59.739 58.000 -0.123 0.000 1.239 4 F CB -0.715 38.160 39.000 -0.208 0.000 0.991 4 F HN 0.088 8.388 8.300 -0.000 0.000 0.474 5 E N -0.055 120.200 120.200 0.090 0.000 2.077 5 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 5 E C 2.213 178.765 176.600 -0.079 0.000 0.989 5 E CA 1.314 57.709 56.400 -0.009 0.000 0.800 5 E CB -0.272 29.352 29.700 -0.126 0.000 0.746 5 E HN 0.392 8.752 8.360 -0.000 0.000 0.452 6 M N 0.573 120.044 119.600 -0.216 0.000 2.080 6 M HA -0.214 4.265 4.480 -0.001 0.000 0.260 6 M C 2.035 178.263 176.300 -0.119 0.000 1.068 6 M CA 1.604 56.712 55.300 -0.321 0.000 1.109 6 M CB -0.012 32.362 32.600 -0.376 0.000 1.342 6 M HN 0.130 8.420 8.290 -0.000 0.000 0.405 7 L N -0.517 120.674 121.223 -0.054 0.000 2.156 7 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 7 L C 2.555 179.409 176.870 -0.028 0.000 1.095 7 L CA 0.726 55.536 54.840 -0.050 0.000 0.770 7 L CB -0.556 41.392 42.059 -0.185 0.000 0.914 7 L HN 0.294 8.524 8.230 -0.000 0.000 0.439 8 R N 0.886 121.419 120.500 0.055 0.000 2.120 8 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 8 R C 1.965 178.263 176.300 -0.003 0.000 1.123 8 R CA 1.577 57.663 56.100 -0.022 0.000 0.975 8 R CB -0.486 29.859 30.300 0.075 0.000 0.866 8 R HN 0.294 8.564 8.270 -0.000 0.000 0.446 9 I N 0.143 120.742 120.570 0.048 0.000 2.233 9 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 9 I C 1.441 177.612 176.117 0.091 0.000 1.093 9 I CA 1.442 62.794 61.300 0.087 0.000 1.380 9 I CB -0.306 37.802 38.000 0.179 0.000 1.067 9 I HN 0.151 8.361 8.210 -0.000 0.000 0.413 10 D N 0.430 120.908 120.400 0.129 0.000 2.178 10 D HA -0.138 4.502 4.640 -0.001 0.000 0.202 10 D C 2.089 178.437 176.300 0.080 0.000 0.974 10 D CA 1.109 55.185 54.000 0.127 0.000 0.841 10 D CB 0.032 40.941 40.800 0.182 0.000 0.953 10 D HN 0.355 8.725 8.370 -0.000 0.000 0.478 11 E N -0.398 119.826 120.200 0.040 0.000 2.290 11 E HA 0.252 4.601 4.350 -0.001 0.000 0.199 11 E C 1.320 177.924 176.600 0.006 0.000 0.912 11 E CA 0.595 57.026 56.400 0.053 0.000 0.924 11 E CB 0.705 30.433 29.700 0.046 0.000 0.901 11 E HN 0.172 8.532 8.360 -0.000 0.000 0.487 12 G N 1.600 110.377 108.800 -0.039 0.000 2.795 12 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.664 12 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.664 12 G C -1.049 173.808 174.900 -0.073 0.000 1.381 12 G CA -0.208 44.855 45.100 -0.061 0.000 0.853 12 G HN 0.143 8.433 8.290 -0.000 0.000 0.545 13 L N 0.777 121.960 121.223 -0.067 0.000 2.345 13 L HA 0.776 5.115 4.340 -0.001 0.000 0.274 13 L C 0.280 177.129 176.870 -0.035 0.000 0.999 13 L CA -0.705 54.110 54.840 -0.042 0.000 0.849 13 L CB 1.025 43.065 42.059 -0.032 0.000 1.220 13 L HN 0.637 8.867 8.230 -0.000 0.000 0.422 14 R N 6.113 126.615 120.500 0.003 0.000 2.360 14 R HA 0.393 4.733 4.340 -0.001 0.000 0.318 14 R C -0.022 176.345 176.300 0.111 0.000 0.950 14 R CA -0.614 55.494 56.100 0.013 0.000 0.837 14 R CB 1.526 31.760 30.300 -0.111 0.000 1.165 14 R HN 0.713 8.983 8.270 -0.000 0.000 0.458 15 L N 1.629 122.897 121.223 0.075 0.000 2.612 15 L HA 0.118 4.457 4.340 -0.001 0.000 0.230 15 L C 0.344 177.271 176.870 0.094 0.000 1.140 15 L CA 0.419 55.306 54.840 0.079 0.000 0.896 15 L CB -0.288 41.799 42.059 0.048 0.000 1.065 15 L HN 0.365 8.595 8.230 -0.000 0.000 0.447 16 K N 0.314 120.793 120.400 0.131 0.000 2.469 16 K HA 0.431 4.751 4.320 -0.001 0.000 0.254 16 K C -0.177 176.551 176.600 0.212 0.000 0.939 16 K CA -0.620 55.748 56.287 0.135 0.000 0.812 16 K CB 1.466 34.028 32.500 0.103 0.000 1.301 16 K HN -0.134 8.116 8.250 -0.000 0.000 0.433 17 I N 3.399 124.077 120.570 0.181 0.000 3.308 17 I HA -0.098 4.071 4.170 -0.001 0.000 0.299 17 I C -0.100 176.210 176.117 0.322 0.000 1.249 17 I CA 1.055 62.484 61.300 0.214 0.000 1.397 17 I CB -0.087 38.029 38.000 0.194 0.000 1.320 17 I HN 0.805 9.015 8.210 -0.000 0.000 0.587 18 Y N 1.422 121.825 120.300 0.172 0.000 2.687 18 Y HA 0.457 5.006 4.550 -0.001 0.000 0.338 18 Y C -1.699 174.179 175.900 -0.036 0.000 1.189 18 Y CA -1.574 56.570 58.100 0.072 0.000 1.097 18 Y CB 0.720 39.205 38.460 0.042 0.000 1.342 18 Y HN 0.314 8.594 8.280 -0.000 0.000 0.461 19 K N 3.295 123.736 120.400 0.069 0.000 2.201 19 K HA 0.227 4.546 4.320 -0.001 0.000 0.278 19 K C -0.556 176.081 176.600 0.062 0.000 1.027 19 K CA -0.621 55.561 56.287 -0.176 0.000 0.909 19 K CB 1.163 33.496 32.500 -0.278 0.000 1.062 19 K HN 0.839 9.089 8.250 -0.000 0.000 0.465 20 D N 1.216 121.571 120.400 -0.075 0.000 2.181 20 D HA -0.060 4.579 4.640 -0.001 0.000 0.262 20 D C 0.661 176.971 176.300 0.016 0.000 1.222 20 D CA 0.059 54.111 54.000 0.087 0.000 0.993 20 D CB -0.154 40.672 40.800 0.044 0.000 1.160 20 D HN 0.332 8.702 8.370 -0.000 0.000 0.528 21 T N -0.930 113.629 114.554 0.009 0.000 3.118 21 T HA -0.011 4.338 4.350 -0.001 0.000 0.260 21 T C 0.290 174.915 174.700 -0.124 0.000 1.139 21 T CA 0.660 62.740 62.100 -0.033 0.000 1.085 21 T CB -0.209 68.663 68.868 0.008 0.000 0.934 21 T HN 0.462 8.702 8.240 -0.000 0.000 0.518 22 E N 0.009 120.049 120.200 -0.265 0.000 3.105 22 E HA 0.431 4.780 4.350 -0.001 0.000 0.198 22 E C 1.214 177.405 176.600 -0.682 0.000 0.976 22 E CA -0.029 56.100 56.400 -0.453 0.000 1.219 22 E CB 0.835 30.201 29.700 -0.556 0.000 1.081 22 E HN 0.330 8.690 8.360 -0.000 0.000 0.464 23 G N 1.571 110.113 108.800 -0.430 0.000 2.358 23 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.224 23 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.224 23 G C 0.223 174.940 174.900 -0.304 0.000 1.073 23 G CA -0.146 44.758 45.100 -0.327 0.000 0.635 23 G HN 0.398 8.688 8.290 -0.000 0.000 0.509 24 Y N 0.641 120.829 120.300 -0.186 0.000 2.904 24 Y HA 0.315 4.864 4.550 -0.001 0.000 0.336 24 Y C 0.890 176.579 175.900 -0.352 0.000 1.263 24 Y CA -0.662 57.316 58.100 -0.202 0.000 1.547 24 Y CB 0.108 38.517 38.460 -0.085 0.000 1.272 24 Y HN 0.241 8.521 8.280 -0.000 0.000 0.596 25 Y N 2.094 122.452 120.300 0.096 0.000 2.402 25 Y HA 0.247 4.796 4.550 -0.001 0.000 0.333 25 Y C 0.503 176.296 175.900 -0.178 0.000 1.076 25 Y CA 0.266 58.332 58.100 -0.056 0.000 1.299 25 Y CB 0.939 39.383 38.460 -0.026 0.000 1.197 25 Y HN 0.611 8.891 8.280 -0.000 0.000 0.517 26 T N 4.444 118.827 114.554 -0.285 0.000 2.816 26 T HA 0.675 5.024 4.350 -0.001 0.000 0.299 26 T C -1.386 173.012 174.700 -0.503 0.000 1.230 26 T CA -0.710 61.101 62.100 -0.482 0.000 1.007 26 T CB 2.072 70.425 68.868 -0.858 0.000 1.289 26 T HN 0.548 8.788 8.240 -0.000 0.000 0.508 27 I N -0.863 119.615 120.570 -0.153 0.000 3.099 27 I HA 0.551 4.721 4.170 -0.001 0.000 0.308 27 I C 0.523 176.802 176.117 0.269 0.000 1.405 27 I CA 0.379 61.776 61.300 0.161 0.000 0.953 27 I CB 1.509 39.598 38.000 0.148 0.000 1.324 27 I HN 0.951 9.161 8.210 -0.000 0.000 0.495 28 G N 3.396 112.346 108.800 0.251 0.000 2.583 28 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.292 28 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.292 28 G C -0.179 174.809 174.900 0.146 0.000 1.203 28 G CA 0.403 45.601 45.100 0.164 0.000 0.987 28 G HN 0.772 9.062 8.290 -0.000 0.000 0.554 29 I N 2.542 123.140 120.570 0.047 0.000 2.417 29 I HA 0.485 4.654 4.170 -0.001 0.000 0.283 29 I C 1.332 177.526 176.117 0.128 0.000 1.121 29 I CA 0.719 61.951 61.300 -0.113 0.000 1.211 29 I CB 0.333 37.905 38.000 -0.713 0.000 1.492 29 I HN 1.784 9.994 8.210 -0.000 0.000 0.522 30 G N 2.962 111.921 108.800 0.266 0.000 2.221 30 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.265 30 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.265 30 G C 0.108 175.140 174.900 0.220 0.000 1.041 30 G CA -0.001 45.298 45.100 0.333 0.000 0.807 30 G HN 0.765 9.055 8.290 -0.000 0.000 0.502 31 H N -0.356 118.773 119.070 0.099 0.000 2.911 31 H HA 0.516 5.071 4.556 -0.001 0.000 0.273 31 H C 0.742 176.052 175.328 -0.030 0.000 1.157 31 H CA -0.751 55.310 56.048 0.022 0.000 1.402 31 H CB 0.327 30.126 29.762 0.062 0.000 1.463 31 H HN 0.438 8.718 8.280 -0.000 0.000 0.475 32 L N 5.399 126.382 121.223 -0.401 0.000 2.499 32 L HA 0.056 4.396 4.340 -0.001 0.000 0.273 32 L C -0.160 176.493 176.870 -0.362 0.000 1.195 32 L CA 0.443 55.107 54.840 -0.292 0.000 0.882 32 L CB 0.323 42.267 42.059 -0.193 0.000 1.133 32 L HN 0.833 9.063 8.230 -0.000 0.000 0.483 33 L N 3.014 124.142 121.223 -0.158 0.000 2.185 33 L HA 0.264 4.604 4.340 -0.001 0.000 0.198 33 L C 0.838 177.660 176.870 -0.080 0.000 1.079 33 L CA 0.724 55.513 54.840 -0.085 0.000 0.780 33 L CB -0.085 41.986 42.059 0.020 0.000 0.955 33 L HN 0.773 9.003 8.230 -0.000 0.000 0.462 34 T N -1.668 112.862 114.554 -0.039 0.000 2.885 34 T HA 0.237 4.586 4.350 -0.001 0.000 0.322 34 T C -0.337 174.271 174.700 -0.154 0.000 1.387 34 T CA -0.679 61.373 62.100 -0.081 0.000 1.041 34 T CB 1.514 70.354 68.868 -0.047 0.000 1.287 34 T HN 0.027 8.267 8.240 -0.000 0.000 0.491 35 K N 1.177 121.378 120.400 -0.331 0.000 2.404 35 K HA 0.170 4.490 4.320 -0.001 0.000 0.194 35 K C 0.988 177.469 176.600 -0.199 0.000 1.023 35 K CA -0.081 55.814 56.287 -0.653 0.000 1.094 35 K CB 0.354 32.408 32.500 -0.742 0.000 0.841 35 K HN 0.471 8.721 8.250 -0.000 0.000 0.523 36 S N 2.190 117.859 115.700 -0.052 0.000 2.584 36 S HA 0.201 4.670 4.470 -0.001 0.000 0.273 36 S C -2.032 172.660 174.600 0.153 0.000 1.311 36 S CA -1.231 56.988 58.200 0.033 0.000 1.034 36 S CB 1.030 64.227 63.200 -0.004 0.000 0.939 36 S HN -0.115 8.195 8.310 -0.000 0.000 0.513 37 P HA 0.165 4.585 4.420 -0.000 0.000 0.255 37 P C -0.218 177.184 177.300 0.171 0.000 1.301 37 P CA 0.064 63.299 63.100 0.225 0.000 0.817 37 P CB -0.079 31.712 31.700 0.152 0.000 1.259 38 S N 0.511 116.236 115.700 0.042 0.000 2.404 38 S HA 0.203 4.673 4.470 -0.001 0.000 0.309 38 S C 1.108 175.539 174.600 -0.281 0.000 1.076 38 S CA -0.625 57.534 58.200 -0.068 0.000 1.095 38 S CB -0.093 63.075 63.200 -0.052 0.000 0.972 38 S HN -0.106 8.204 8.310 -0.000 0.000 0.484 39 L N 5.947 126.975 121.223 -0.326 0.000 2.137 39 L HA -0.136 4.203 4.340 -0.001 0.000 0.213 39 L C 1.971 178.642 176.870 -0.330 0.000 1.085 39 L CA 1.827 56.355 54.840 -0.520 0.000 0.760 39 L CB -0.490 41.432 42.059 -0.229 0.000 0.893 39 L HN 0.615 8.845 8.230 -0.000 0.000 0.434 40 N N -0.436 118.152 118.700 -0.187 0.000 2.084 40 N HA -0.154 4.585 4.740 -0.001 0.000 0.190 40 N C 1.826 177.263 175.510 -0.122 0.000 1.030 40 N CA 1.621 54.599 53.050 -0.121 0.000 0.849 40 N CB -0.479 37.965 38.487 -0.072 0.000 1.012 40 N HN 0.505 8.885 8.380 -0.000 0.000 0.423 41 A N 0.610 123.351 122.820 -0.130 0.000 1.877 41 A HA 0.014 4.333 4.320 -0.001 0.000 0.216 41 A C 2.326 179.835 177.584 -0.125 0.000 1.186 41 A CA 2.043 54.017 52.037 -0.104 0.000 0.620 41 A CB -1.068 17.883 19.000 -0.082 0.000 0.822 41 A HN 0.326 8.476 8.150 -0.000 0.000 0.443 42 A N 0.030 122.720 122.820 -0.217 0.000 1.883 42 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 42 A C 2.101 179.608 177.584 -0.128 0.000 1.186 42 A CA 1.931 53.848 52.037 -0.201 0.000 0.624 42 A CB -0.522 18.209 19.000 -0.450 0.000 0.822 42 A HN 0.564 8.714 8.150 -0.000 0.000 0.444 43 K N -0.004 120.304 120.400 -0.153 0.000 2.103 43 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 43 K C 2.451 179.021 176.600 -0.049 0.000 1.048 43 K CA 1.623 57.859 56.287 -0.084 0.000 0.930 43 K CB -0.239 32.213 32.500 -0.080 0.000 0.716 43 K HN 0.613 8.863 8.250 -0.000 0.000 0.444 44 S N 1.050 116.717 115.700 -0.055 0.000 2.387 44 S HA -0.104 4.365 4.470 -0.001 0.000 0.226 44 S C 1.881 176.469 174.600 -0.020 0.000 1.026 44 S CA 0.733 58.912 58.200 -0.034 0.000 0.972 44 S CB -0.030 63.149 63.200 -0.035 0.000 0.814 44 S HN 0.144 8.454 8.310 -0.000 0.000 0.477 45 E N 1.078 121.263 120.200 -0.025 0.000 2.085 45 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 45 E C 2.059 178.673 176.600 0.023 0.000 0.994 45 E CA 1.084 57.482 56.400 -0.004 0.000 0.801 45 E CB -0.624 29.069 29.700 -0.012 0.000 0.743 45 E HN 0.525 8.885 8.360 -0.000 0.000 0.453 46 L N 1.882 123.116 121.223 0.018 0.000 2.042 46 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 46 L C 1.536 178.420 176.870 0.022 0.000 1.076 46 L CA 1.944 56.805 54.840 0.036 0.000 0.749 46 L CB -0.492 41.585 42.059 0.030 0.000 0.893 46 L HN -0.077 8.153 8.230 -0.000 0.000 0.432 47 D N -0.389 120.017 120.400 0.009 0.000 2.117 47 D HA -0.216 4.424 4.640 -0.001 0.000 0.198 47 D C 2.112 178.416 176.300 0.007 0.000 0.982 47 D CA 1.391 55.394 54.000 0.006 0.000 0.828 47 D CB -0.117 40.683 40.800 -0.001 0.000 0.967 47 D HN 0.437 8.807 8.370 -0.000 0.000 0.464 48 K N 0.586 120.992 120.400 0.008 0.000 2.211 48 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 48 K C 1.810 178.419 176.600 0.016 0.000 1.050 48 K CA 1.096 57.389 56.287 0.010 0.000 0.945 48 K CB 0.095 32.601 32.500 0.009 0.000 0.732 48 K HN 0.026 8.276 8.250 -0.000 0.000 0.451 49 A N 0.906 123.740 122.820 0.024 0.000 1.935 49 A HA 0.006 4.325 4.320 -0.001 0.000 0.214 49 A C 1.898 179.480 177.584 -0.003 0.000 1.178 49 A CA 0.617 52.667 52.037 0.022 0.000 0.640 49 A CB -0.129 18.900 19.000 0.048 0.000 0.825 49 A HN 0.240 8.390 8.150 -0.000 0.000 0.447 50 I N -1.043 119.526 120.570 -0.002 0.000 2.584 50 I HA 0.062 4.231 4.170 -0.001 0.000 0.255 50 I C 1.923 178.039 176.117 -0.002 0.000 1.145 50 I CA 1.524 62.820 61.300 -0.007 0.000 1.462 50 I CB -1.376 36.623 38.000 -0.001 0.000 1.102 50 I HN 0.536 8.746 8.210 -0.000 0.000 0.433 51 G N 1.465 110.266 108.800 0.002 0.000 2.141 51 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.231 51 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.231 51 G C 0.394 175.295 174.900 0.002 0.000 0.984 51 G CA 0.092 45.193 45.100 0.002 0.000 0.660 51 G HN 0.392 8.682 8.290 -0.000 0.000 0.525 52 R N -1.400 119.102 120.500 0.003 0.000 2.846 52 R HA 0.506 4.845 4.340 -0.001 0.000 0.263 52 R C -0.818 175.484 176.300 0.003 0.000 1.080 52 R CA -1.024 55.078 56.100 0.003 0.000 0.961 52 R CB 0.564 30.866 30.300 0.003 0.000 1.231 52 R HN 0.069 8.339 8.270 -0.000 0.000 0.465 53 N N -0.257 118.445 118.700 0.003 0.000 2.439 53 N HA 0.135 4.875 4.740 -0.001 0.000 0.243 53 N C -0.260 175.253 175.510 0.005 0.000 1.088 53 N CA -0.119 52.933 53.050 0.002 0.000 0.940 53 N CB 0.502 38.989 38.487 0.001 0.000 1.180 53 N HN 0.422 8.802 8.380 -0.000 0.000 0.505 54 C N 1.573 120.877 119.300 0.006 0.000 2.674 54 C HA 0.247 4.706 4.460 -0.001 0.000 0.276 54 C C 0.783 175.780 174.990 0.013 0.000 1.300 54 C CA -0.385 58.640 59.018 0.011 0.000 1.732 54 C CB -1.472 26.277 27.740 0.015 0.000 2.076 54 C HN 0.884 9.114 8.230 -0.000 0.000 0.548 55 N N 0.717 119.422 118.700 0.008 0.000 2.650 55 N HA -0.140 4.599 4.740 -0.001 0.000 0.272 55 N C 0.840 176.359 175.510 0.016 0.000 1.058 55 N CA 0.997 54.051 53.050 0.008 0.000 0.765 55 N CB -1.185 37.307 38.487 0.008 0.000 0.902 55 N HN 0.784 9.164 8.380 -0.000 0.000 0.551 56 G N -0.935 107.875 108.800 0.016 0.000 2.320 56 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.291 56 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.291 56 G C 0.095 175.025 174.900 0.051 0.000 0.994 56 G CA 0.890 46.008 45.100 0.031 0.000 0.760 56 G HN 0.803 9.093 8.290 -0.000 0.000 0.514 57 V N 2.060 121.999 119.914 0.043 0.000 2.638 57 V HA 0.731 4.851 4.120 -0.001 0.000 0.306 57 V C 0.251 176.370 176.094 0.041 0.000 1.052 57 V CA -0.649 61.680 62.300 0.048 0.000 0.885 57 V CB 2.010 33.857 31.823 0.039 0.000 0.999 57 V HN 0.490 8.680 8.190 -0.000 0.000 0.424 58 I N 2.272 122.870 120.570 0.048 0.000 3.206 58 I HA 0.792 4.961 4.170 -0.001 0.000 0.313 58 I C -0.000 176.137 176.117 0.035 0.000 1.103 58 I CA -0.469 60.854 61.300 0.038 0.000 0.985 58 I CB 2.267 40.290 38.000 0.039 0.000 1.240 58 I HN 0.706 8.916 8.210 -0.000 0.000 0.464 59 T N -0.263 114.308 114.554 0.027 0.000 2.936 59 T HA 0.333 4.682 4.350 -0.001 0.000 0.282 59 T C 0.931 175.648 174.700 0.028 0.000 1.003 59 T CA -0.250 61.864 62.100 0.024 0.000 1.005 59 T CB 1.933 70.811 68.868 0.017 0.000 1.097 59 T HN 0.902 9.142 8.240 -0.000 0.000 0.532 60 K N 0.445 120.860 120.400 0.025 0.000 2.009 60 K HA -0.183 4.136 4.320 -0.001 0.000 0.210 60 K C 1.639 178.259 176.600 0.033 0.000 1.049 60 K CA 2.221 58.525 56.287 0.029 0.000 0.929 60 K CB -0.639 31.873 32.500 0.021 0.000 0.714 60 K HN 0.688 8.938 8.250 -0.000 0.000 0.440 61 D N 0.262 120.676 120.400 0.023 0.000 2.158 61 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 61 D C 1.693 178.008 176.300 0.025 0.000 0.995 61 D CA 1.534 55.546 54.000 0.020 0.000 0.846 61 D CB 0.063 40.869 40.800 0.010 0.000 0.941 61 D HN 0.383 8.753 8.370 -0.000 0.000 0.456 62 E N -0.207 120.007 120.200 0.023 0.000 2.047 62 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 62 E C 2.098 178.715 176.600 0.029 0.000 0.987 62 E CA 0.966 57.377 56.400 0.019 0.000 0.799 62 E CB -0.087 29.621 29.700 0.013 0.000 0.752 62 E HN 0.246 8.606 8.360 -0.000 0.000 0.449 63 A N 0.972 123.819 122.820 0.045 0.000 1.972 63 A HA -0.251 4.068 4.320 -0.001 0.000 0.219 63 A C 1.886 179.547 177.584 0.130 0.000 1.169 63 A CA 1.554 53.631 52.037 0.068 0.000 0.635 63 A CB -0.380 18.658 19.000 0.064 0.000 0.810 63 A HN 0.175 8.325 8.150 -0.000 0.000 0.446 64 E N -0.798 119.478 120.200 0.127 0.000 2.152 64 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 64 E C 2.040 178.732 176.600 0.154 0.000 0.983 64 E CA 1.215 57.723 56.400 0.181 0.000 0.818 64 E CB -0.034 29.724 29.700 0.098 0.000 0.758 64 E HN 0.673 9.033 8.360 -0.000 0.000 0.467 65 K N 0.767 121.219 120.400 0.086 0.000 2.062 65 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 65 K C 1.976 178.621 176.600 0.075 0.000 1.051 65 K CA 0.763 57.082 56.287 0.054 0.000 0.941 65 K CB 0.042 32.554 32.500 0.020 0.000 0.719 65 K HN 0.051 8.301 8.250 -0.000 0.000 0.440 66 L N 0.109 121.368 121.223 0.060 0.000 2.046 66 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 66 L C 2.386 179.390 176.870 0.224 0.000 1.077 66 L CA 1.378 56.222 54.840 0.007 0.000 0.747 66 L CB -0.474 41.470 42.059 -0.193 0.000 0.896 66 L HN 0.259 8.489 8.230 -0.000 0.000 0.432 67 F N 0.925 120.957 119.950 0.137 0.000 2.113 67 F HA -0.238 4.288 4.527 -0.001 0.000 0.297 67 F C 2.461 178.455 175.800 0.323 0.000 1.103 67 F CA 0.954 59.120 58.000 0.277 0.000 1.248 67 F CB 0.037 39.188 39.000 0.252 0.000 0.999 67 F HN 0.166 8.466 8.300 -0.000 0.000 0.475 68 N N 0.743 119.581 118.700 0.230 0.000 2.104 68 N HA -0.225 4.514 4.740 -0.001 0.000 0.190 68 N C 1.637 177.242 175.510 0.159 0.000 1.024 68 N CA 1.634 54.766 53.050 0.137 0.000 0.853 68 N CB -0.564 37.937 38.487 0.023 0.000 1.008 68 N HN 0.511 8.891 8.380 -0.000 0.000 0.424 69 Q N 0.208 120.098 119.800 0.148 0.000 2.079 69 Q HA -0.086 4.253 4.340 -0.001 0.000 0.200 69 Q C 1.149 177.242 176.000 0.154 0.000 0.974 69 Q CA 1.058 56.934 55.803 0.122 0.000 0.840 69 Q CB 0.004 28.795 28.738 0.089 0.000 0.898 69 Q HN 0.345 8.615 8.270 -0.000 0.000 0.430 70 D N 0.073 120.617 120.400 0.240 0.000 2.117 70 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 70 D C 1.989 178.457 176.300 0.280 0.000 0.987 70 D CA 0.986 55.136 54.000 0.251 0.000 0.829 70 D CB -0.176 40.805 40.800 0.302 0.000 0.961 70 D HN 0.058 8.428 8.370 -0.000 0.000 0.460 71 V N 1.032 121.125 119.914 0.298 0.000 2.343 71 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 71 V C 2.132 178.261 176.094 0.059 0.000 1.051 71 V CA 1.844 64.212 62.300 0.113 0.000 1.036 71 V CB -0.477 31.189 31.823 -0.262 0.000 0.654 71 V HN 0.079 8.269 8.190 -0.000 0.000 0.451 72 D N 0.176 120.625 120.400 0.081 0.000 2.117 72 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 72 D C 2.128 178.450 176.300 0.037 0.000 0.987 72 D CA 1.495 55.527 54.000 0.054 0.000 0.829 72 D CB -0.152 40.686 40.800 0.063 0.000 0.961 72 D HN 0.367 8.737 8.370 -0.000 0.000 0.460 73 A N 0.446 123.300 122.820 0.056 0.000 1.902 73 A HA 0.007 4.326 4.320 -0.001 0.000 0.217 73 A C 2.357 179.953 177.584 0.020 0.000 1.181 73 A CA 2.246 54.303 52.037 0.033 0.000 0.623 73 A CB -1.083 17.939 19.000 0.037 0.000 0.818 73 A HN 0.314 8.464 8.150 -0.000 0.000 0.443 74 A N -0.560 122.290 122.820 0.049 0.000 1.858 74 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 74 A C 2.255 179.832 177.584 -0.011 0.000 1.190 74 A CA 1.901 53.966 52.037 0.047 0.000 0.617 74 A CB -1.085 18.001 19.000 0.143 0.000 0.827 74 A HN 0.410 8.560 8.150 -0.000 0.000 0.443 75 V N -0.115 119.780 119.914 -0.032 0.000 2.295 75 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 75 V C 2.671 178.686 176.094 -0.132 0.000 1.049 75 V CA 2.349 64.582 62.300 -0.110 0.000 1.024 75 V CB -0.806 30.967 31.823 -0.082 0.000 0.648 75 V HN 0.518 8.708 8.190 -0.000 0.000 0.447 76 R N -0.150 120.308 120.500 -0.071 0.000 2.096 76 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 76 R C 2.447 178.708 176.300 -0.065 0.000 1.127 76 R CA 1.403 57.465 56.100 -0.063 0.000 0.968 76 R CB -0.784 29.498 30.300 -0.030 0.000 0.861 76 R HN 0.614 8.884 8.270 -0.000 0.000 0.440 77 G N 1.077 109.846 108.800 -0.051 0.000 2.421 77 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 77 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 77 G C 1.428 176.293 174.900 -0.058 0.000 1.171 77 G CA 0.635 45.710 45.100 -0.041 0.000 0.775 77 G HN 0.170 8.460 8.290 -0.000 0.000 0.543 78 I N 0.504 121.020 120.570 -0.091 0.000 2.163 78 I HA -0.166 4.003 4.170 -0.001 0.000 0.243 78 I C 2.626 178.658 176.117 -0.142 0.000 1.085 78 I CA 0.888 62.116 61.300 -0.120 0.000 1.347 78 I CB -0.210 37.655 38.000 -0.224 0.000 1.044 78 I HN 0.116 8.326 8.210 -0.000 0.000 0.408 79 L N -0.067 121.041 121.223 -0.190 0.000 2.362 79 L HA -0.143 4.196 4.340 -0.001 0.000 0.219 79 L C 2.436 179.264 176.870 -0.070 0.000 1.134 79 L CA 0.981 55.733 54.840 -0.147 0.000 0.807 79 L CB -0.482 41.482 42.059 -0.157 0.000 0.927 79 L HN 0.206 8.436 8.230 -0.000 0.000 0.447 80 R N -0.709 119.758 120.500 -0.056 0.000 2.254 80 R HA 0.056 4.395 4.340 -0.001 0.000 0.195 80 R C 0.704 176.991 176.300 -0.021 0.000 0.957 80 R CA -0.148 55.933 56.100 -0.031 0.000 1.024 80 R CB 0.139 30.424 30.300 -0.026 0.000 0.952 80 R HN 0.193 8.463 8.270 -0.000 0.000 0.484 81 N N 0.861 119.548 118.700 -0.023 0.000 2.408 81 N HA 0.058 4.797 4.740 -0.001 0.000 0.257 81 N C 0.462 175.974 175.510 0.002 0.000 1.064 81 N CA 0.093 53.138 53.050 -0.009 0.000 0.952 81 N CB 1.691 40.174 38.487 -0.006 0.000 1.093 81 N HN 0.052 8.432 8.380 -0.000 0.000 0.490 82 A N 4.314 127.137 122.820 0.005 0.000 2.076 82 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 82 A C 1.951 179.544 177.584 0.016 0.000 1.160 82 A CA 1.465 53.508 52.037 0.010 0.000 0.653 82 A CB 0.005 19.009 19.000 0.007 0.000 0.801 82 A HN 0.699 8.849 8.150 -0.000 0.000 0.455 83 K N -0.753 119.658 120.400 0.018 0.000 2.168 83 K HA 0.284 4.603 4.320 -0.001 0.000 0.201 83 K C 1.688 178.310 176.600 0.036 0.000 1.049 83 K CA 0.660 56.961 56.287 0.024 0.000 0.974 83 K CB -0.149 32.365 32.500 0.023 0.000 0.792 83 K HN 0.444 8.694 8.250 -0.000 0.000 0.463 84 L N 0.541 121.786 121.223 0.037 0.000 2.209 84 L HA 0.011 4.350 4.340 -0.001 0.000 0.207 84 L C 2.341 179.261 176.870 0.084 0.000 1.094 84 L CA 0.773 55.648 54.840 0.058 0.000 0.790 84 L CB -0.305 41.780 42.059 0.043 0.000 0.932 84 L HN 0.115 8.345 8.230 -0.000 0.000 0.447 85 K N 0.743 121.175 120.400 0.054 0.000 2.001 85 K HA -0.185 4.134 4.320 -0.001 0.000 0.214 85 K C -0.431 176.242 176.600 0.120 0.000 1.050 85 K CA 1.881 58.209 56.287 0.069 0.000 0.934 85 K CB -0.885 31.633 32.500 0.029 0.000 0.718 85 K HN 0.176 8.426 8.250 -0.000 0.000 0.443 86 P HA -0.137 4.283 4.420 -0.000 0.000 0.215 86 P C 1.603 178.957 177.300 0.090 0.000 1.153 86 P CA 1.137 64.281 63.100 0.074 0.000 0.853 86 P CB -0.083 31.643 31.700 0.045 0.000 0.788 87 V N -0.997 118.976 119.914 0.099 0.000 2.261 87 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 87 V C 2.544 178.723 176.094 0.141 0.000 1.047 87 V CA 1.832 64.193 62.300 0.101 0.000 1.015 87 V CB -1.566 30.312 31.823 0.092 0.000 0.642 87 V HN -0.024 8.166 8.190 -0.000 0.000 0.446 88 Y N 1.386 121.719 120.300 0.055 0.000 2.128 88 Y HA -0.291 4.258 4.550 -0.003 0.000 0.284 88 Y C 2.480 178.411 175.900 0.051 0.000 1.154 88 Y CA 2.212 60.346 58.100 0.058 0.000 1.149 88 Y CB -0.341 38.145 38.460 0.043 0.000 0.976 88 Y HN 0.308 8.588 8.280 -0.000 0.000 0.505 89 D N -0.766 119.773 120.400 0.233 0.000 2.149 89 D HA -0.181 4.459 4.640 -0.001 0.000 0.198 89 D C 2.376 178.704 176.300 0.048 0.000 0.990 89 D CA 1.710 55.792 54.000 0.136 0.000 0.839 89 D CB -0.510 40.362 40.800 0.120 0.000 0.948 89 D HN 0.494 8.864 8.370 -0.000 0.000 0.460 90 S N -0.482 115.248 115.700 0.049 0.000 2.481 90 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 90 S C 1.066 175.690 174.600 0.040 0.000 0.996 90 S CA -0.005 58.219 58.200 0.040 0.000 0.942 90 S CB -0.223 63.004 63.200 0.045 0.000 0.768 90 S HN 0.104 8.414 8.310 -0.000 0.000 0.520 91 L N 2.832 124.050 121.223 -0.009 0.000 2.399 91 L HA 0.396 4.735 4.340 -0.001 0.000 0.265 91 L C 0.583 177.404 176.870 -0.081 0.000 1.089 91 L CA -1.029 53.807 54.840 -0.007 0.000 0.802 91 L CB 0.469 42.503 42.059 -0.042 0.000 1.180 91 L HN 0.331 8.561 8.230 -0.000 0.000 0.454 92 D N 0.956 121.314 120.400 -0.069 0.000 2.384 92 D HA 0.072 4.711 4.640 -0.001 0.000 0.244 92 D C 0.785 176.985 176.300 -0.167 0.000 1.251 92 D CA -0.119 53.818 54.000 -0.105 0.000 0.961 92 D CB 1.284 42.016 40.800 -0.114 0.000 1.116 92 D HN 0.576 8.946 8.370 -0.000 0.000 0.484 93 A N 0.574 123.310 122.820 -0.141 0.000 1.933 93 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 93 A C 2.390 179.855 177.584 -0.198 0.000 1.175 93 A CA 1.544 53.500 52.037 -0.136 0.000 0.628 93 A CB -0.900 18.070 19.000 -0.049 0.000 0.814 93 A HN 0.447 8.597 8.150 -0.000 0.000 0.444 94 V N 0.206 119.938 119.914 -0.302 0.000 2.237 94 V HA -0.292 3.828 4.120 -0.001 0.000 0.245 94 V C 2.566 178.326 176.094 -0.557 0.000 1.046 94 V CA 2.248 64.200 62.300 -0.579 0.000 1.007 94 V CB -0.936 30.408 31.823 -0.797 0.000 0.638 94 V HN 0.529 8.719 8.190 -0.000 0.000 0.445 95 R N -0.228 120.009 120.500 -0.439 0.000 2.127 95 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 95 R C 2.483 178.629 176.300 -0.258 0.000 1.134 95 R CA 1.348 57.237 56.100 -0.352 0.000 0.975 95 R CB -0.399 29.795 30.300 -0.176 0.000 0.865 95 R HN 0.503 8.773 8.270 -0.000 0.000 0.447 96 R N -0.145 120.200 120.500 -0.258 0.000 2.120 96 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 96 R C 2.348 178.584 176.300 -0.106 0.000 1.123 96 R CA 1.300 57.240 56.100 -0.266 0.000 0.975 96 R CB -0.305 29.691 30.300 -0.508 0.000 0.866 96 R HN 0.265 8.535 8.270 -0.000 0.000 0.446 97 C N -0.115 119.083 119.300 -0.170 0.000 2.425 97 C HA -0.038 4.422 4.460 -0.001 0.000 0.277 97 C C 2.873 177.763 174.990 -0.167 0.000 1.280 97 C CA 0.702 59.659 59.018 -0.101 0.000 1.744 97 C CB -0.862 26.868 27.740 -0.016 0.000 1.989 97 C HN 0.573 8.803 8.230 -0.000 0.000 0.491 98 A N 0.116 122.709 122.820 -0.379 0.000 1.898 98 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 98 A C 2.027 179.410 177.584 -0.334 0.000 1.181 98 A CA 1.464 53.144 52.037 -0.597 0.000 0.620 98 A CB -0.619 17.528 19.000 -1.421 0.000 0.819 98 A HN 0.468 8.618 8.150 -0.000 0.000 0.442 99 L N 0.060 121.235 121.223 -0.080 0.000 2.046 99 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 99 L C 2.208 179.159 176.870 0.134 0.000 1.077 99 L CA 1.671 56.649 54.840 0.230 0.000 0.747 99 L CB -0.431 41.828 42.059 0.335 0.000 0.896 99 L HN 0.445 8.675 8.230 -0.000 0.000 0.432 100 I N -0.606 120.028 120.570 0.106 0.000 2.286 100 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 100 I C 2.378 178.544 176.117 0.082 0.000 1.115 100 I CA 1.130 62.486 61.300 0.093 0.000 1.392 100 I CB -0.626 37.411 38.000 0.061 0.000 1.065 100 I HN 0.425 8.635 8.210 -0.000 0.000 0.418 101 N N 1.465 120.182 118.700 0.029 0.000 2.018 101 N HA -0.224 4.515 4.740 -0.001 0.000 0.196 101 N C 1.986 177.575 175.510 0.131 0.000 1.043 101 N CA 1.931 55.013 53.050 0.052 0.000 0.856 101 N CB -0.153 38.352 38.487 0.030 0.000 1.042 101 N HN 0.265 8.645 8.380 -0.000 0.000 0.423 102 M N 0.167 119.801 119.600 0.057 0.000 2.080 102 M HA -0.161 4.318 4.480 -0.001 0.000 0.260 102 M C 2.264 178.561 176.300 -0.006 0.000 1.068 102 M CA 1.251 56.516 55.300 -0.059 0.000 1.109 102 M CB -0.250 32.222 32.600 -0.214 0.000 1.342 102 M HN -0.015 8.275 8.290 -0.000 0.000 0.405 103 V N -0.198 119.747 119.914 0.053 0.000 2.343 103 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 103 V C 2.082 178.246 176.094 0.117 0.000 1.051 103 V CA 1.856 64.194 62.300 0.062 0.000 1.036 103 V CB -0.810 31.048 31.823 0.057 0.000 0.654 103 V HN 0.376 8.566 8.190 -0.000 0.000 0.451 104 F N 0.616 120.582 119.950 0.026 0.000 2.095 104 F HA -0.266 4.260 4.527 -0.002 0.000 0.298 104 F C 2.612 178.455 175.800 0.070 0.000 1.104 104 F CA 2.452 60.489 58.000 0.062 0.000 1.232 104 F CB -0.153 38.903 39.000 0.092 0.000 0.987 104 F HN 0.120 8.420 8.300 -0.000 0.000 0.475 105 Q N 0.043 120.055 119.800 0.353 0.000 2.083 105 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 105 Q C 1.834 177.896 176.000 0.102 0.000 0.969 105 Q CA 1.858 57.811 55.803 0.249 0.000 0.838 105 Q CB -0.064 28.847 28.738 0.289 0.000 0.900 105 Q HN 0.622 8.892 8.270 -0.000 0.000 0.436 106 M N -2.315 117.313 119.600 0.047 0.000 2.347 106 M HA 0.405 4.885 4.480 -0.001 0.000 0.302 106 M C 0.266 176.577 176.300 0.019 0.000 1.051 106 M CA 0.403 55.722 55.300 0.033 0.000 0.988 106 M CB 1.336 33.951 32.600 0.026 0.000 1.475 106 M HN 0.111 8.401 8.290 -0.000 0.000 0.530 107 G N 1.813 110.613 108.800 0.000 0.000 2.755 107 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.686 107 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.686 107 G C -0.146 174.759 174.900 0.008 0.000 1.427 107 G CA 0.091 45.188 45.100 -0.006 0.000 0.873 107 G HN 0.579 8.869 8.290 -0.000 0.000 0.580 108 E N -0.357 119.846 120.200 0.005 0.000 2.038 108 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 108 E C 2.812 179.426 176.600 0.024 0.000 1.000 108 E CA 2.294 58.700 56.400 0.011 0.000 0.803 108 E CB -0.158 29.543 29.700 0.001 0.000 0.750 108 E HN 0.703 9.063 8.360 -0.000 0.000 0.448 109 T N -0.345 114.221 114.554 0.020 0.000 2.684 109 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 109 T C 1.856 176.584 174.700 0.047 0.000 1.036 109 T CA 1.147 63.262 62.100 0.025 0.000 1.148 109 T CB -0.869 68.007 68.868 0.014 0.000 0.863 109 T HN 0.360 8.600 8.240 -0.000 0.000 0.436 110 G N 1.404 110.239 108.800 0.058 0.000 2.459 110 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 110 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 110 G C 1.712 176.731 174.900 0.198 0.000 1.183 110 G CA 1.128 46.290 45.100 0.104 0.000 0.776 110 G HN 0.461 8.751 8.290 -0.000 0.000 0.552 111 V N 1.622 121.617 119.914 0.135 0.000 2.427 111 V HA -0.085 4.034 4.120 -0.001 0.000 0.248 111 V C 3.314 179.516 176.094 0.179 0.000 1.051 111 V CA 1.817 64.198 62.300 0.135 0.000 1.048 111 V CB -0.902 30.911 31.823 -0.016 0.000 0.666 111 V HN 0.486 8.676 8.190 -0.000 0.000 0.456 112 A N 0.783 123.667 122.820 0.105 0.000 2.024 112 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 112 A C 2.245 179.878 177.584 0.081 0.000 1.164 112 A CA 1.747 53.831 52.037 0.077 0.000 0.643 112 A CB -0.943 18.083 19.000 0.044 0.000 0.806 112 A HN 0.571 8.721 8.150 -0.000 0.000 0.451 113 G N -2.240 106.612 108.800 0.087 0.000 2.848 113 G HA2 0.147 4.106 3.960 -0.001 0.000 0.208 113 G HA3 0.147 4.106 3.960 -0.001 0.000 0.208 113 G C 0.385 175.269 174.900 -0.027 0.000 1.152 113 G CA -0.090 45.014 45.100 0.006 0.000 0.789 113 G HN 0.418 8.708 8.290 -0.000 0.000 0.531 114 F N 1.695 121.627 119.950 -0.030 0.000 2.871 114 F HA 0.202 4.728 4.527 -0.002 0.000 0.317 114 F C 2.004 177.781 175.800 -0.037 0.000 1.193 114 F CA -0.349 57.632 58.000 -0.033 0.000 1.311 114 F CB 0.015 38.980 39.000 -0.057 0.000 1.380 114 F HN -0.053 8.247 8.300 -0.000 0.000 0.557 115 T N -0.239 114.355 114.554 0.067 0.000 2.620 115 T HA -0.270 4.079 4.350 -0.001 0.000 0.267 115 T C 1.976 176.690 174.700 0.023 0.000 1.044 115 T CA 1.952 64.071 62.100 0.032 0.000 1.161 115 T CB -0.101 68.768 68.868 0.001 0.000 0.862 115 T HN 0.379 8.619 8.240 -0.000 0.000 0.438 116 N N 0.893 119.606 118.700 0.021 0.000 2.106 116 N HA -0.006 4.733 4.740 -0.001 0.000 0.188 116 N C 2.251 177.766 175.510 0.008 0.000 1.029 116 N CA 1.055 54.110 53.050 0.008 0.000 0.848 116 N CB -0.688 37.800 38.487 0.001 0.000 1.007 116 N HN 0.273 8.653 8.380 -0.000 0.000 0.423 117 S N 1.624 117.351 115.700 0.045 0.000 2.359 117 S HA -0.012 4.457 4.470 -0.001 0.000 0.224 117 S C 2.196 176.767 174.600 -0.048 0.000 1.035 117 S CA 0.751 58.959 58.200 0.012 0.000 1.018 117 S CB -0.390 62.857 63.200 0.079 0.000 0.876 117 S HN 0.225 8.535 8.310 -0.000 0.000 0.448 118 L N 1.001 122.217 121.223 -0.013 0.000 2.012 118 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 118 L C 2.730 179.577 176.870 -0.040 0.000 1.073 118 L CA 1.558 56.379 54.840 -0.031 0.000 0.748 118 L CB -0.507 41.558 42.059 0.010 0.000 0.891 118 L HN 0.258 8.488 8.230 -0.000 0.000 0.431 119 R N 0.188 120.670 120.500 -0.031 0.000 2.091 119 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 119 R C 2.354 178.608 176.300 -0.078 0.000 1.136 119 R CA 1.650 57.724 56.100 -0.044 0.000 0.959 119 R CB -0.184 30.095 30.300 -0.034 0.000 0.856 119 R HN 0.256 8.526 8.270 -0.000 0.000 0.437 120 M N 0.337 119.886 119.600 -0.085 0.000 2.117 120 M HA -0.188 4.292 4.480 -0.001 0.000 0.262 120 M C 2.208 178.390 176.300 -0.196 0.000 1.065 120 M CA 1.621 56.844 55.300 -0.128 0.000 1.114 120 M CB -0.166 32.374 32.600 -0.100 0.000 1.361 120 M HN 0.210 8.500 8.290 -0.000 0.000 0.408 121 L N -0.496 120.635 121.223 -0.153 0.000 2.046 121 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 121 L C 2.607 179.387 176.870 -0.150 0.000 1.077 121 L CA 1.481 56.240 54.840 -0.134 0.000 0.747 121 L CB -0.696 41.325 42.059 -0.062 0.000 0.896 121 L HN 0.392 8.622 8.230 -0.000 0.000 0.432 122 Q N 0.053 119.796 119.800 -0.095 0.000 2.181 122 Q HA -0.270 4.069 4.340 -0.001 0.000 0.205 122 Q C 2.057 177.978 176.000 -0.131 0.000 0.980 122 Q CA 1.598 57.358 55.803 -0.070 0.000 0.862 122 Q CB 0.048 28.763 28.738 -0.038 0.000 0.905 122 Q HN 0.486 8.756 8.270 -0.000 0.000 0.429 123 Q N -0.247 119.440 119.800 -0.189 0.000 2.451 123 Q HA 0.025 4.364 4.340 -0.001 0.000 0.206 123 Q C -0.432 175.350 176.000 -0.363 0.000 0.947 123 Q CA 0.362 56.036 55.803 -0.216 0.000 0.937 123 Q CB 0.473 29.102 28.738 -0.182 0.000 1.025 123 Q HN 0.219 8.489 8.270 -0.000 0.000 0.511 124 K N -0.239 119.789 120.400 -0.620 0.000 3.192 124 K HA -0.209 4.110 4.320 -0.001 0.000 0.278 124 K C -0.681 175.181 176.600 -1.229 0.000 1.164 124 K CA 0.503 56.056 56.287 -1.224 0.000 0.816 124 K CB -1.395 30.684 32.500 -0.701 0.000 1.256 124 K HN 0.216 8.466 8.250 -0.000 0.000 0.497 125 R N 0.392 120.414 120.500 -0.796 0.000 3.956 125 R HA 0.102 4.441 4.340 -0.001 0.000 0.237 125 R C 0.772 176.870 176.300 -0.337 0.000 1.552 125 R CA -0.354 55.469 56.100 -0.462 0.000 1.529 125 R CB -0.245 29.903 30.300 -0.253 0.000 1.376 125 R HN 0.261 8.531 8.270 -0.000 0.000 0.733 126 W N 0.998 122.294 121.300 -0.008 0.000 2.301 126 W HA -0.338 4.322 4.660 0.000 0.000 0.325 126 W C 2.314 178.837 176.519 0.007 0.000 1.250 126 W CA 1.257 58.604 57.345 0.004 0.000 1.261 126 W CB -0.445 29.028 29.460 0.021 0.000 1.157 126 W HN 0.445 8.625 8.180 -0.000 0.000 0.473 127 A N 0.784 123.729 122.820 0.207 0.000 1.883 127 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 127 A C 2.083 179.707 177.584 0.067 0.000 1.186 127 A CA 2.831 54.941 52.037 0.122 0.000 0.624 127 A CB -1.443 17.609 19.000 0.087 0.000 0.822 127 A HN 0.295 8.445 8.150 -0.000 0.000 0.444 128 A N -0.293 122.540 122.820 0.022 0.000 1.902 128 A HA 0.152 4.471 4.320 -0.001 0.000 0.217 128 A C 2.510 180.099 177.584 0.008 0.000 1.181 128 A CA 2.150 54.186 52.037 -0.001 0.000 0.623 128 A CB -1.027 17.952 19.000 -0.036 0.000 0.818 128 A HN 1.117 9.267 8.150 -0.000 0.000 0.443 129 A N -0.051 122.775 122.820 0.011 0.000 1.902 129 A HA 0.123 4.443 4.320 -0.001 0.000 0.217 129 A C 2.500 180.110 177.584 0.044 0.000 1.181 129 A CA 2.142 54.182 52.037 0.005 0.000 0.623 129 A CB -1.043 17.953 19.000 -0.007 0.000 0.818 129 A HN 1.121 9.271 8.150 -0.000 0.000 0.443 130 A N -0.328 122.547 122.820 0.092 0.000 1.978 130 A HA 0.141 4.461 4.320 -0.001 0.000 0.220 130 A C 2.433 180.051 177.584 0.057 0.000 1.170 130 A CA 2.102 54.205 52.037 0.110 0.000 0.636 130 A CB -0.818 18.259 19.000 0.128 0.000 0.810 130 A HN 1.029 9.179 8.150 -0.000 0.000 0.448 131 A N -0.371 122.468 122.820 0.031 0.000 1.898 131 A HA 0.300 4.619 4.320 -0.001 0.000 0.214 131 A C 2.482 180.065 177.584 -0.001 0.000 1.183 131 A CA 1.666 53.698 52.037 -0.008 0.000 0.622 131 A CB -0.914 18.082 19.000 -0.007 0.000 0.824 131 A HN 0.961 9.111 8.150 -0.000 0.000 0.444 132 A N -0.038 122.802 122.820 0.034 0.000 1.877 132 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 132 A C 2.130 179.805 177.584 0.151 0.000 1.186 132 A CA 1.484 53.560 52.037 0.066 0.000 0.620 132 A CB -0.677 18.361 19.000 0.065 0.000 0.822 132 A HN 0.449 8.599 8.150 -0.000 0.000 0.443 133 L N -0.659 120.679 121.223 0.191 0.000 2.127 133 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 133 L C 2.981 180.055 176.870 0.341 0.000 1.089 133 L CA 1.047 56.106 54.840 0.365 0.000 0.757 133 L CB -0.421 41.846 42.059 0.346 0.000 0.899 133 L HN 0.440 8.670 8.230 -0.000 0.000 0.434 134 A N -0.206 122.630 122.820 0.027 0.000 2.067 134 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 134 A C 1.329 178.726 177.584 -0.311 0.000 1.158 134 A CA 0.935 52.721 52.037 -0.419 0.000 0.661 134 A CB -0.280 18.376 19.000 -0.572 0.000 0.801 134 A HN 0.312 8.462 8.150 -0.000 0.000 0.452 135 K N 1.624 121.994 120.400 -0.050 0.000 2.518 135 K HA 0.283 4.602 4.320 -0.001 0.000 0.244 135 K C -0.594 176.070 176.600 0.106 0.000 1.232 135 K CA 0.187 56.474 56.287 0.000 0.000 1.189 135 K CB 0.074 32.573 32.500 -0.002 0.000 1.737 135 K HN 0.464 8.714 8.250 -0.000 0.000 0.333 136 S N -1.042 114.782 115.700 0.207 0.000 2.607 136 S HA 0.328 4.797 4.470 -0.001 0.000 0.273 136 S C 0.563 175.342 174.600 0.298 0.000 1.148 136 S CA -1.188 57.179 58.200 0.280 0.000 0.833 136 S CB 2.047 65.612 63.200 0.608 0.000 1.130 136 S HN 0.449 8.759 8.310 -0.000 0.000 0.470 137 R N -0.367 120.281 120.500 0.247 0.000 2.096 137 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 137 R C 1.868 178.359 176.300 0.318 0.000 1.127 137 R CA 1.851 58.088 56.100 0.227 0.000 0.968 137 R CB -0.436 29.967 30.300 0.172 0.000 0.861 137 R HN 0.818 9.088 8.270 -0.000 0.000 0.440 138 W N 0.722 122.169 121.300 0.246 0.000 2.318 138 W HA -0.319 4.341 4.660 -0.000 0.000 0.313 138 W C 1.801 178.450 176.519 0.216 0.000 1.221 138 W CA 1.908 59.402 57.345 0.248 0.000 1.266 138 W CB -0.972 28.704 29.460 0.359 0.000 1.150 138 W HN 0.191 8.371 8.180 -0.000 0.000 0.496 139 Y N 1.710 121.977 120.300 -0.056 0.000 2.181 139 Y HA -0.264 4.286 4.550 -0.001 0.000 0.288 139 Y C 2.122 177.918 175.900 -0.173 0.000 1.146 139 Y CA 2.761 60.674 58.100 -0.312 0.000 1.164 139 Y CB -0.952 37.443 38.460 -0.109 0.000 0.982 139 Y HN 0.009 8.289 8.280 -0.000 0.000 0.515 140 N N -0.705 118.032 118.700 0.061 0.000 2.331 140 N HA -0.139 4.601 4.740 -0.001 0.000 0.180 140 N C 1.623 177.094 175.510 -0.065 0.000 1.019 140 N CA 1.058 54.107 53.050 -0.001 0.000 0.881 140 N CB -0.053 38.495 38.487 0.103 0.000 0.972 140 N HN 0.332 8.712 8.380 -0.000 0.000 0.435 141 Q N -0.558 119.223 119.800 -0.032 0.000 2.163 141 Q HA 0.075 4.414 4.340 -0.001 0.000 0.198 141 Q C 0.485 176.433 176.000 -0.087 0.000 0.954 141 Q CA 1.100 56.886 55.803 -0.029 0.000 0.851 141 Q CB -0.001 28.762 28.738 0.041 0.000 0.928 141 Q HN 0.442 8.712 8.270 -0.000 0.000 0.459 142 T N -2.304 112.152 114.554 -0.164 0.000 3.658 142 T HA 0.283 4.632 4.350 -0.001 0.000 0.245 142 T C -2.318 172.151 174.700 -0.385 0.000 1.292 142 T CA -1.496 60.485 62.100 -0.198 0.000 1.598 142 T CB 1.225 70.042 68.868 -0.085 0.000 0.861 142 T HN -0.107 8.133 8.240 -0.000 0.000 0.663 143 P HA -0.118 4.302 4.420 -0.000 0.000 0.215 143 P C 1.316 178.325 177.300 -0.485 0.000 1.157 143 P CA 1.209 63.903 63.100 -0.677 0.000 0.868 143 P CB 0.181 31.525 31.700 -0.593 0.000 0.788 144 N N -0.566 117.955 118.700 -0.298 0.000 2.188 144 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 144 N C 2.010 177.405 175.510 -0.190 0.000 1.018 144 N CA 0.814 53.737 53.050 -0.212 0.000 0.858 144 N CB -0.648 37.749 38.487 -0.150 0.000 0.989 144 N HN 0.157 8.537 8.380 -0.000 0.000 0.426 145 R N 1.031 121.430 120.500 -0.168 0.000 2.057 145 R HA 0.021 4.360 4.340 -0.001 0.000 0.229 145 R C 1.988 178.223 176.300 -0.108 0.000 1.136 145 R CA 1.238 57.292 56.100 -0.077 0.000 0.952 145 R CB -0.364 29.942 30.300 0.010 0.000 0.848 145 R HN 0.131 8.401 8.270 -0.000 0.000 0.430 146 A N 1.846 124.449 122.820 -0.362 0.000 1.884 146 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 146 A C 2.110 179.536 177.584 -0.262 0.000 1.197 146 A CA 2.110 53.719 52.037 -0.713 0.000 0.637 146 A CB -0.515 17.678 19.000 -1.346 0.000 0.827 146 A HN 0.408 8.558 8.150 -0.000 0.000 0.450 147 K N -0.884 119.399 120.400 -0.195 0.000 2.103 147 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 147 K C 2.316 178.903 176.600 -0.021 0.000 1.048 147 K CA 1.532 57.798 56.287 -0.036 0.000 0.930 147 K CB -0.213 32.253 32.500 -0.056 0.000 0.716 147 K HN 0.426 8.676 8.250 -0.000 0.000 0.444 148 R N 0.465 120.914 120.500 -0.084 0.000 2.081 148 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 148 R C 2.328 178.665 176.300 0.062 0.000 1.131 148 R CA 1.228 57.238 56.100 -0.150 0.000 0.960 148 R CB -0.377 29.644 30.300 -0.465 0.000 0.856 148 R HN 0.018 8.288 8.270 -0.000 0.000 0.436 149 V N 1.310 121.331 119.914 0.178 0.000 2.358 149 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 149 V C 2.234 178.472 176.094 0.239 0.000 1.047 149 V CA 1.666 64.112 62.300 0.243 0.000 1.035 149 V CB -0.352 31.732 31.823 0.435 0.000 0.658 149 V HN 0.265 8.455 8.190 -0.000 0.000 0.452 150 I N -0.153 120.613 120.570 0.326 0.000 2.226 150 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 150 I C 2.551 178.808 176.117 0.233 0.000 1.100 150 I CA 1.795 63.314 61.300 0.365 0.000 1.374 150 I CB -0.632 37.540 38.000 0.286 0.000 1.057 150 I HN 0.276 8.486 8.210 -0.000 0.000 0.413 151 T N -0.015 114.614 114.554 0.125 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 151 T C 1.899 176.611 174.700 0.021 0.000 1.044 151 T CA 1.959 64.097 62.100 0.065 0.000 1.139 151 T CB -0.256 68.626 68.868 0.024 0.000 0.867 151 T HN 0.380 8.620 8.240 -0.000 0.000 0.454 152 T N 1.211 115.765 114.554 -0.000 0.000 2.788 152 T HA 0.002 4.352 4.350 -0.001 0.000 0.268 152 T C 1.551 176.117 174.700 -0.223 0.000 1.044 152 T CA 1.020 63.032 62.100 -0.147 0.000 1.139 152 T CB -0.438 68.323 68.868 -0.179 0.000 0.867 152 T HN 0.399 8.639 8.240 -0.000 0.000 0.454 153 F N 0.738 120.638 119.950 -0.083 0.000 2.206 153 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 153 F C 2.785 178.495 175.800 -0.149 0.000 1.090 153 F CA 0.602 58.542 58.000 -0.100 0.000 1.323 153 F CB -0.025 39.008 39.000 0.055 0.000 1.028 153 F HN -0.070 8.230 8.300 -0.000 0.000 0.492 154 R N 0.140 120.729 120.500 0.149 0.000 2.066 154 R HA -0.159 4.180 4.340 -0.001 0.000 0.232 154 R C 2.328 178.555 176.300 -0.121 0.000 1.131 154 R CA 2.107 58.264 56.100 0.095 0.000 0.955 154 R CB -0.503 29.868 30.300 0.118 0.000 0.851 154 R HN 0.349 8.619 8.270 -0.000 0.000 0.432 155 T N -4.061 110.401 114.554 -0.153 0.000 3.009 155 T HA 0.136 4.486 4.350 -0.001 0.000 0.258 155 T C 1.391 175.896 174.700 -0.324 0.000 1.063 155 T CA 0.870 62.849 62.100 -0.201 0.000 1.139 155 T CB 0.371 69.173 68.868 -0.110 0.000 0.890 155 T HN 0.438 8.678 8.240 -0.000 0.000 0.471 156 G N 1.471 110.034 108.800 -0.395 0.000 2.148 156 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.254 156 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.254 156 G C 0.287 174.951 174.900 -0.394 0.000 0.981 156 G CA 0.826 45.657 45.100 -0.448 0.000 0.670 156 G HN 1.261 9.551 8.290 -0.000 0.000 0.528 157 T N -4.242 110.116 114.554 -0.326 0.000 2.910 157 T HA 0.583 4.932 4.350 -0.001 0.000 0.287 157 T C 0.307 174.852 174.700 -0.259 0.000 1.050 157 T CA -0.508 61.436 62.100 -0.260 0.000 1.011 157 T CB 1.438 70.252 68.868 -0.090 0.000 1.195 157 T HN 0.308 8.548 8.240 -0.000 0.000 0.540 158 W N 0.474 121.769 121.300 -0.009 0.000 3.305 158 W HA 0.255 4.915 4.660 -0.000 0.000 0.392 158 W C 0.755 177.331 176.519 0.094 0.000 1.121 158 W CA -0.599 56.773 57.345 0.046 0.000 1.909 158 W CB -0.021 29.445 29.460 0.010 0.000 1.065 158 W HN 0.737 8.917 8.180 -0.000 0.000 0.714 159 D N 0.976 121.502 120.400 0.211 0.000 2.116 159 D HA -0.241 4.398 4.640 -0.001 0.000 0.193 159 D C 2.261 178.634 176.300 0.122 0.000 0.998 159 D CA 1.892 55.975 54.000 0.140 0.000 0.836 159 D CB -0.778 40.060 40.800 0.062 0.000 0.951 159 D HN 0.182 8.552 8.370 -0.000 0.000 0.449 160 A N -0.403 122.476 122.820 0.098 0.000 2.131 160 A HA -0.188 4.132 4.320 -0.001 0.000 0.220 160 A C 1.305 178.783 177.584 -0.177 0.000 1.158 160 A CA 1.078 53.078 52.037 -0.061 0.000 0.665 160 A CB -0.725 18.194 19.000 -0.135 0.000 0.795 160 A HN 0.354 8.504 8.150 -0.000 0.000 0.460 161 Y N -0.453 119.909 120.300 0.103 0.000 2.481 161 Y HA 0.207 4.756 4.550 -0.001 0.000 0.247 161 Y C 0.982 176.907 175.900 0.041 0.000 1.151 161 Y CA -0.363 57.784 58.100 0.078 0.000 1.238 161 Y CB 0.411 38.940 38.460 0.115 0.000 1.179 161 Y HN 0.100 8.380 8.280 -0.000 0.000 0.524 162 K N 0.000 120.496 120.400 0.160 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.095 0.000 0.838 162 K CB 0.000 32.556 32.500 0.094 0.000 1.064 162 K HN 0.000 8.250 8.250 -0.000 0.000 0.543