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 2p0p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASVERDETR EHRIETEIIV DAEDKEERAM GWYYYLDDTL EFPFMGKWKK DATA SEQUENCE KSRKTSTIEE KTVEVLGMAP DDECLKDMYV EVADIGGKDD DVYTAKLSDI DATA SEQUENCE EAIDVDDDTQ EAIADWLYWL ARGYKF 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 4.452 4.480 -0.047 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 A N -0.461 122.322 122.820 -0.062 0.000 1.933 2 A HA -0.111 4.175 4.320 -0.058 0.000 0.218 2 A C 0.478 178.023 177.584 -0.066 0.000 1.175 2 A CA 0.833 52.831 52.037 -0.066 0.000 0.628 2 A CB -0.043 18.907 19.000 -0.083 0.000 0.814 2 A HN 0.388 8.496 8.150 -0.070 0.000 0.444 3 S N -4.318 111.342 115.700 -0.068 0.000 3.143 3 S HA -0.392 4.156 4.470 -0.064 -0.117 0.291 3 S C 0.412 174.957 174.600 -0.092 0.000 1.294 3 S CA 0.292 58.450 58.200 -0.068 0.000 1.115 3 S CB -0.806 62.361 63.200 -0.055 0.000 1.318 3 S HN 0.029 8.298 8.310 -0.068 0.000 0.685 4 V N -0.470 119.380 119.914 -0.107 0.000 2.469 4 V HA -0.296 3.703 4.120 -0.201 0.000 0.251 4 V C -0.381 175.595 176.094 -0.197 0.000 1.064 4 V CA 3.023 65.223 62.300 -0.168 0.000 1.066 4 V CB -0.005 31.748 31.823 -0.116 0.000 0.667 4 V HN -0.222 7.820 8.190 -0.091 0.093 0.461 5 E N -4.613 115.521 120.200 -0.110 0.000 2.331 5 E HA 0.108 4.410 4.350 -0.081 0.000 0.275 5 E C -1.872 174.697 176.600 -0.052 0.000 0.895 5 E CA -0.474 55.886 56.400 -0.067 0.000 0.753 5 E CB 1.776 31.473 29.700 -0.005 0.000 1.216 5 E HN -0.501 7.777 8.360 -0.093 0.027 0.434 6 R N 2.087 122.566 120.500 -0.035 0.000 2.504 6 R HA 0.254 4.574 4.340 -0.033 0.000 0.341 6 R C -1.554 174.740 176.300 -0.010 0.000 0.905 6 R CA -0.369 55.714 56.100 -0.028 0.000 1.133 6 R CB 1.897 32.177 30.300 -0.034 0.000 1.704 6 R HN 0.332 8.587 8.270 -0.027 0.000 0.503 7 D N 0.696 121.098 120.400 0.004 0.000 2.780 7 D HA 0.200 4.855 4.640 0.024 0.000 0.242 7 D C -0.478 175.843 176.300 0.035 0.000 1.135 7 D CA -0.557 53.458 54.000 0.024 0.000 0.859 7 D CB 2.894 43.712 40.800 0.030 0.000 1.530 7 D HN -0.291 8.409 8.370 0.004 -0.328 0.493 8 E N 4.815 125.042 120.200 0.045 0.000 2.478 8 E HA -0.124 4.196 4.350 -0.050 0.000 0.198 8 E C 1.316 177.958 176.600 0.069 0.000 1.046 8 E CA 1.694 58.087 56.400 -0.011 0.000 0.870 8 E CB 0.025 29.686 29.700 -0.064 0.000 0.818 8 E HN 0.464 8.860 8.360 0.060 0.000 0.527 9 T N 2.823 117.480 114.554 0.172 0.000 2.665 9 T HA -0.450 4.104 4.350 0.341 0.000 0.268 9 T C 1.485 176.273 174.700 0.147 0.000 1.035 9 T CA 5.144 67.368 62.100 0.205 0.000 1.151 9 T CB -0.155 68.785 68.868 0.121 0.000 0.862 9 T HN 0.336 8.981 8.240 0.131 -0.326 0.438 10 R N -0.467 120.096 120.500 0.104 0.000 2.096 10 R HA -0.242 4.148 4.340 0.084 0.000 0.235 10 R C 2.288 178.653 176.300 0.109 0.000 1.127 10 R CA 2.985 59.146 56.100 0.103 0.000 0.968 10 R CB -0.921 29.454 30.300 0.126 0.000 0.861 10 R HN -0.011 8.315 8.270 0.093 0.000 0.440 11 E N 0.090 120.344 120.200 0.091 0.000 2.072 11 E HA -0.292 4.186 4.350 0.213 0.000 0.191 11 E C 2.684 179.305 176.600 0.036 0.000 0.985 11 E CA 3.061 59.516 56.400 0.092 0.000 0.801 11 E CB -0.273 29.443 29.700 0.028 0.000 0.750 11 E HN -0.405 7.871 8.360 0.054 0.117 0.452 12 H N -0.460 118.665 119.070 0.091 0.000 2.353 12 H HA -0.201 4.397 4.556 0.069 0.000 0.300 12 H C 2.791 178.136 175.328 0.029 0.000 1.090 12 H CA 3.593 59.677 56.048 0.059 0.000 1.327 12 H CB -0.041 29.747 29.762 0.043 0.000 1.383 12 H HN 0.196 8.442 8.280 -0.056 0.000 0.508 13 R N -0.433 120.150 120.500 0.138 0.000 2.062 13 R HA -0.151 4.213 4.340 0.040 0.000 0.231 13 R C 2.504 178.791 176.300 -0.023 0.000 1.136 13 R CA 1.547 57.673 56.100 0.043 0.000 0.948 13 R CB -1.045 29.267 30.300 0.020 0.000 0.845 13 R HN 0.316 8.677 8.270 0.152 0.000 0.430 14 I N -0.269 120.274 120.570 -0.045 0.000 2.226 14 I HA -0.440 3.581 4.170 -0.249 0.000 0.245 14 I C 1.491 177.547 176.117 -0.101 0.000 1.100 14 I CA 3.692 64.898 61.300 -0.157 0.000 1.374 14 I CB -0.065 37.807 38.000 -0.214 0.000 1.057 14 I HN 0.199 8.409 8.210 0.001 0.000 0.413 15 E N -0.516 119.693 120.200 0.014 0.000 2.118 15 E HA -0.383 3.998 4.350 0.053 0.000 0.195 15 E C 1.200 177.802 176.600 0.004 0.000 0.992 15 E CA 3.037 59.466 56.400 0.049 0.000 0.804 15 E CB -0.329 29.441 29.700 0.117 0.000 0.741 15 E HN -0.101 8.292 8.360 0.056 0.000 0.458 16 T N -7.302 107.254 114.554 0.002 0.000 3.105 16 T HA 0.088 4.432 4.350 -0.009 0.000 0.253 16 T C 1.090 175.764 174.700 -0.045 0.000 1.047 16 T CA 0.790 62.885 62.100 -0.009 0.000 0.944 16 T CB 0.024 68.902 68.868 0.016 0.000 1.016 16 T HN -0.426 7.698 8.240 0.016 0.126 0.544 17 E N -0.079 120.069 120.200 -0.086 0.000 2.555 17 E HA 0.109 4.406 4.350 -0.087 0.000 0.209 17 E C -0.378 176.119 176.600 -0.173 0.000 0.847 17 E CA 0.673 57.002 56.400 -0.119 0.000 1.438 17 E CB 2.392 32.013 29.700 -0.131 0.000 1.420 17 E HN -0.398 7.739 8.360 -0.098 0.164 0.755 18 I N -3.002 117.429 120.570 -0.231 0.000 4.338 18 I HA 0.032 4.048 4.170 -0.258 0.000 0.315 18 I C -0.548 175.453 176.117 -0.193 0.000 1.262 18 I CA 1.510 62.624 61.300 -0.311 0.000 1.298 18 I CB 3.362 40.972 38.000 -0.650 0.000 1.257 18 I HN -0.011 8.068 8.210 -0.220 0.000 0.444 19 I N -4.036 116.438 120.570 -0.161 0.000 3.707 19 I HA 0.440 4.552 4.170 -0.098 0.000 0.330 19 I C 0.853 176.911 176.117 -0.099 0.000 1.572 19 I CA -1.411 59.815 61.300 -0.124 0.000 1.104 19 I CB -0.827 37.077 38.000 -0.160 0.000 1.240 19 I HN -0.718 7.394 8.210 -0.163 0.000 0.475 20 V N -0.331 119.536 119.914 -0.079 0.000 2.469 20 V HA -0.323 3.769 4.120 -0.046 0.000 0.251 20 V C 0.545 176.605 176.094 -0.056 0.000 1.064 20 V CA 2.438 64.704 62.300 -0.057 0.000 1.066 20 V CB -0.464 31.330 31.823 -0.048 0.000 0.667 20 V HN -0.215 7.924 8.190 -0.085 0.000 0.461 21 D N -1.905 118.456 120.400 -0.064 0.000 2.340 21 D HA 0.019 4.628 4.640 -0.052 0.000 0.217 21 D C -0.964 175.297 176.300 -0.064 0.000 1.081 21 D CA -0.579 53.385 54.000 -0.061 0.000 0.842 21 D CB 0.327 41.086 40.800 -0.068 0.000 0.934 21 D HN 0.081 8.386 8.370 -0.069 0.024 0.511 22 A N -2.304 120.469 122.820 -0.078 0.000 2.393 22 A HA 0.303 4.702 4.320 -0.071 -0.122 0.306 22 A C -2.243 175.272 177.584 -0.115 0.000 1.050 22 A CA -1.259 50.723 52.037 -0.091 0.000 0.724 22 A CB 2.907 21.846 19.000 -0.100 0.000 1.248 22 A HN -0.732 7.287 8.150 -0.085 0.080 0.424 23 E N -0.536 119.605 120.200 -0.099 0.000 2.702 23 E HA 0.264 4.554 4.350 -0.101 0.000 0.225 23 E C -1.230 175.323 176.600 -0.078 0.000 0.942 23 E CA -0.067 56.282 56.400 -0.085 0.000 1.210 23 E CB 2.623 32.295 29.700 -0.047 0.000 1.143 23 E HN 0.575 9.311 8.360 -0.077 -0.422 0.544 24 D N -0.327 120.021 120.400 -0.086 0.000 2.645 24 D HA 0.159 4.778 4.640 -0.035 0.000 0.228 24 D C -0.340 175.924 176.300 -0.061 0.000 1.148 24 D CA -1.654 52.316 54.000 -0.051 0.000 0.860 24 D CB 2.630 43.419 40.800 -0.019 0.000 1.548 24 D HN -0.884 7.543 8.370 -0.096 -0.115 0.460 25 K N 3.312 123.711 120.400 -0.002 0.000 2.113 25 K HA -0.382 3.975 4.320 0.061 0.000 0.208 25 K C 1.499 178.150 176.600 0.085 0.000 1.047 25 K CA 3.210 59.539 56.287 0.069 0.000 0.928 25 K CB -0.324 32.243 32.500 0.113 0.000 0.716 25 K HN 0.518 8.780 8.250 0.020 0.000 0.446 26 E N -0.586 119.648 120.200 0.058 0.000 2.072 26 E HA -0.250 4.154 4.350 0.091 0.000 0.191 26 E C 2.462 179.092 176.600 0.051 0.000 0.985 26 E CA 2.857 59.295 56.400 0.062 0.000 0.801 26 E CB -0.092 29.632 29.700 0.040 0.000 0.750 26 E HN 0.113 8.850 8.360 0.039 -0.354 0.452 27 E N -0.609 119.600 120.200 0.015 0.000 2.072 27 E HA -0.299 4.055 4.350 0.008 0.000 0.191 27 E C 2.677 179.289 176.600 0.021 0.000 0.985 27 E CA 2.810 59.210 56.400 0.001 0.000 0.801 27 E CB -0.252 29.427 29.700 -0.034 0.000 0.750 27 E HN -0.535 7.825 8.360 -0.000 0.000 0.452 28 R N -2.113 118.379 120.500 -0.013 0.000 2.148 28 R HA -0.258 4.081 4.340 -0.002 0.000 0.223 28 R C 2.230 178.721 176.300 0.318 0.000 1.088 28 R CA 3.182 59.288 56.100 0.009 0.000 0.985 28 R CB -0.171 29.855 30.300 -0.457 0.000 0.880 28 R HN 0.327 8.564 8.270 -0.055 0.000 0.451 29 A N 1.564 124.557 122.820 0.288 0.000 1.902 29 A HA -0.264 4.298 4.320 0.403 0.000 0.217 29 A C 1.993 179.759 177.584 0.304 0.000 1.181 29 A CA 3.265 55.492 52.037 0.317 0.000 0.623 29 A CB -0.564 18.569 19.000 0.222 0.000 0.818 29 A HN 0.160 8.309 8.150 0.190 0.115 0.443 30 M N -2.512 117.211 119.600 0.205 0.000 2.175 30 M HA -0.275 4.332 4.480 0.211 0.000 0.264 30 M C 2.628 179.106 176.300 0.296 0.000 1.063 30 M CA 1.467 56.885 55.300 0.197 0.000 1.119 30 M CB -1.115 31.530 32.600 0.075 0.000 1.377 30 M HN -0.417 7.881 8.290 0.147 0.080 0.415 31 G N -0.951 107.998 108.800 0.248 0.000 2.433 31 G HA2 -0.362 3.735 3.960 0.228 0.000 0.216 31 G HA3 -0.362 3.686 3.960 0.147 0.000 0.216 31 G C 0.669 175.808 174.900 0.399 0.000 1.186 31 G CA 2.051 47.301 45.100 0.250 0.000 0.779 31 G HN 0.245 8.578 8.290 0.188 0.070 0.543 32 W N 2.060 123.537 121.300 0.295 0.000 2.317 32 W HA -0.382 4.615 4.660 0.562 0.000 0.318 32 W C 1.688 178.265 176.519 0.097 0.000 1.227 32 W CA 4.123 61.651 57.345 0.304 0.000 1.269 32 W CB -0.020 29.565 29.460 0.208 0.000 1.155 32 W HN -0.061 8.477 8.180 0.596 0.000 0.484 33 Y N 0.305 120.750 120.300 0.241 0.000 2.128 33 Y HA -0.555 3.962 4.550 -0.055 0.000 0.284 33 Y C 1.769 177.696 175.900 0.045 0.000 1.154 33 Y CA 3.436 61.571 58.100 0.059 0.000 1.149 33 Y CB 0.002 38.502 38.460 0.067 0.000 0.976 33 Y HN 0.366 8.857 8.280 0.532 0.108 0.505 34 Y N 0.076 120.521 120.300 0.241 0.000 2.070 34 Y HA -0.571 4.092 4.550 0.189 0.000 0.280 34 Y C 1.052 176.967 175.900 0.025 0.000 1.148 34 Y CA 3.804 62.000 58.100 0.159 0.000 1.125 34 Y CB -0.176 38.399 38.460 0.191 0.000 0.975 34 Y HN 0.107 8.749 8.280 0.604 0.000 0.492 35 Y N -2.032 118.152 120.300 -0.195 0.000 2.263 35 Y HA -0.400 3.790 4.550 -0.600 0.000 0.292 35 Y C 1.375 177.128 175.900 -0.245 0.000 1.130 35 Y CA 2.538 60.443 58.100 -0.326 0.000 1.179 35 Y CB -0.388 37.975 38.460 -0.162 0.000 0.998 35 Y HN -0.520 7.990 8.280 0.382 0.000 0.532 36 L N 1.602 122.183 121.223 -1.071 0.000 1.994 36 L HA -0.430 3.293 4.340 -1.027 0.000 0.208 36 L C 1.121 177.688 176.870 -0.506 0.000 1.071 36 L CA 3.422 57.730 54.840 -0.886 0.000 0.745 36 L CB -0.491 41.170 42.059 -0.662 0.000 0.892 36 L HN 0.129 7.830 8.230 -0.881 0.000 0.431 37 D N -2.114 117.977 120.400 -0.515 0.000 2.144 37 D HA -0.415 4.054 4.640 -0.286 0.000 0.199 37 D C 1.680 177.896 176.300 -0.141 0.000 0.984 37 D CA 3.674 57.455 54.000 -0.365 0.000 0.834 37 D CB 0.114 40.581 40.800 -0.556 0.000 0.955 37 D HN 0.100 8.091 8.370 -0.632 0.000 0.465 38 D N -4.605 115.646 120.400 -0.249 0.000 2.263 38 D HA -0.140 4.438 4.640 -0.103 0.000 0.208 38 D C 0.964 177.174 176.300 -0.150 0.000 0.971 38 D CA 2.033 55.915 54.000 -0.198 0.000 0.867 38 D CB 0.310 40.895 40.800 -0.359 0.000 0.929 38 D HN -0.438 7.703 8.370 -0.381 0.000 0.492 39 T N -0.572 113.878 114.554 -0.174 0.000 3.031 39 T HA -0.013 4.274 4.350 -0.106 0.000 0.254 39 T C 0.108 174.724 174.700 -0.139 0.000 1.060 39 T CA 1.743 63.762 62.100 -0.136 0.000 1.135 39 T CB 1.009 69.803 68.868 -0.123 0.000 0.896 39 T HN -0.515 7.403 8.240 -0.250 0.172 0.472 40 L N 1.646 122.796 121.223 -0.122 0.000 2.584 40 L HA -0.298 3.889 4.340 -0.255 0.000 0.272 40 L C 0.218 177.046 176.870 -0.070 0.000 1.195 40 L CA 0.796 55.574 54.840 -0.102 0.000 0.920 40 L CB -0.465 41.633 42.059 0.065 0.000 1.173 40 L HN -0.103 8.048 8.230 -0.131 0.000 0.489 41 E N 5.689 125.783 120.200 -0.178 0.000 2.545 41 E HA -0.073 4.119 4.350 -0.263 0.000 0.271 41 E C -0.716 175.835 176.600 -0.082 0.000 1.508 41 E CA -0.444 55.845 56.400 -0.186 0.000 1.774 41 E CB -2.123 27.483 29.700 -0.157 0.000 1.460 41 E HN -0.043 8.161 8.360 -0.260 0.000 0.449 42 F N -1.221 118.760 119.950 0.051 0.000 2.539 42 F HA 0.052 4.839 4.527 0.434 0.000 0.340 42 F C -0.622 175.241 175.800 0.104 0.000 1.185 42 F CA -2.934 55.187 58.000 0.202 0.000 1.333 42 F CB -0.694 38.416 39.000 0.183 0.000 1.152 42 F HN -0.580 7.601 8.300 -0.026 0.103 0.602 43 P HA 0.130 4.933 4.420 0.427 -0.127 0.272 43 P C -2.027 175.477 177.300 0.340 0.000 1.223 43 P CA -0.008 63.295 63.100 0.339 0.000 0.784 43 P CB 1.230 33.037 31.700 0.177 0.000 0.923 44 F N -3.429 116.567 119.950 0.078 0.000 2.980 44 F HA 0.411 4.959 4.527 0.034 0.000 0.335 44 F C -2.502 173.320 175.800 0.037 0.000 1.210 44 F CA -1.980 56.047 58.000 0.044 0.000 0.986 44 F CB 1.328 40.350 39.000 0.037 0.000 1.469 44 F HN 0.505 8.809 8.300 0.006 0.000 0.519 45 M N -3.282 116.377 119.600 0.097 0.000 2.691 45 M HA 0.799 5.258 4.480 -0.210 -0.105 0.293 45 M C -1.497 174.824 176.300 0.035 0.000 1.259 45 M CA -0.855 54.416 55.300 -0.047 0.000 0.827 45 M CB 4.776 37.392 32.600 0.027 0.000 1.753 45 M HN -0.007 8.522 8.290 0.399 0.000 0.465 46 G N -2.400 106.396 108.800 -0.008 0.000 2.606 46 G HA2 0.483 4.624 3.960 0.108 0.000 0.300 46 G HA3 0.483 4.487 3.960 0.043 -0.018 0.300 46 G C -3.664 171.273 174.900 0.062 0.000 1.360 46 G CA 0.403 45.536 45.100 0.056 0.000 0.783 46 G HN 0.658 8.922 8.290 -0.044 0.000 0.484 47 K N 0.258 120.713 120.400 0.091 0.000 2.358 47 K HA 0.635 5.187 4.320 0.120 -0.159 0.260 47 K C -1.510 175.201 176.600 0.185 0.000 0.956 47 K CA -2.566 53.793 56.287 0.120 0.000 0.834 47 K CB 3.128 35.686 32.500 0.097 0.000 1.102 47 K HN 0.639 8.840 8.250 0.096 0.107 0.431 48 W N 9.807 131.106 121.300 -0.001 0.000 2.546 48 W HA 0.195 4.982 4.660 0.008 -0.122 0.323 48 W C -0.687 175.831 176.519 -0.002 0.000 1.272 48 W CA -2.713 54.631 57.345 -0.002 0.000 1.404 48 W CB 0.499 29.951 29.460 -0.014 0.000 1.411 48 W HN 1.153 9.416 8.180 0.308 0.102 0.480 49 K N 9.400 130.011 120.400 0.353 0.000 3.277 49 K HA 0.053 4.558 4.320 0.111 -0.118 0.280 49 K C -0.212 176.478 176.600 0.151 0.000 1.182 49 K CA -2.152 54.243 56.287 0.179 0.000 1.219 49 K CB -2.551 30.030 32.500 0.135 0.000 1.373 49 K HN -0.185 8.278 8.250 0.356 0.000 0.392 50 K N 1.806 122.232 120.400 0.043 0.000 2.437 50 K HA -0.291 4.398 4.320 0.096 -0.311 0.277 50 K C 0.213 176.776 176.600 -0.061 0.000 1.073 50 K CA 0.994 57.208 56.287 -0.122 0.000 1.105 50 K CB 0.074 32.192 32.500 -0.637 0.000 0.881 50 K HN -0.527 7.632 8.250 -0.046 0.064 0.475 51 K N 7.531 127.933 120.400 0.004 0.000 2.379 51 K HA -0.024 4.413 4.320 -0.019 -0.129 0.194 51 K C 0.526 177.107 176.600 -0.032 0.000 1.031 51 K CA 1.546 57.827 56.287 -0.009 0.000 1.037 51 K CB 0.122 32.631 32.500 0.015 0.000 0.824 51 K HN 0.247 8.537 8.250 0.067 0.000 0.516 52 S N -1.806 113.866 115.700 -0.048 0.000 2.723 52 S HA -0.217 4.238 4.470 -0.024 0.000 0.231 52 S C 0.034 174.592 174.600 -0.071 0.000 0.967 52 S CA 0.478 58.648 58.200 -0.050 0.000 0.958 52 S CB -0.672 62.496 63.200 -0.053 0.000 0.778 52 S HN 0.076 8.321 8.310 -0.044 0.038 0.537 53 R N 2.130 122.584 120.500 -0.076 0.000 2.734 53 R HA -0.165 4.124 4.340 -0.085 0.000 0.266 53 R C 1.565 177.836 176.300 -0.049 0.000 1.044 53 R CA 0.846 56.904 56.100 -0.071 0.000 1.128 53 R CB 1.022 31.281 30.300 -0.067 0.000 1.010 53 R HN -0.646 7.462 8.270 -0.070 0.120 0.461 54 K N 3.097 123.470 120.400 -0.045 0.000 2.113 54 K HA -0.236 4.066 4.320 -0.030 0.000 0.208 54 K C 0.254 176.837 176.600 -0.027 0.000 1.047 54 K CA 2.627 58.894 56.287 -0.033 0.000 0.928 54 K CB -0.442 32.039 32.500 -0.031 0.000 0.716 54 K HN 0.563 8.782 8.250 -0.051 0.000 0.446 55 T N -7.367 107.170 114.554 -0.029 0.000 3.148 55 T HA -0.023 4.314 4.350 -0.020 0.000 0.253 55 T C -0.431 174.256 174.700 -0.022 0.000 1.134 55 T CA 0.094 62.179 62.100 -0.024 0.000 1.051 55 T CB -0.237 68.617 68.868 -0.024 0.000 0.959 55 T HN -0.543 7.669 8.240 -0.034 0.008 0.525 56 S N -1.979 113.706 115.700 -0.025 0.000 3.257 56 S HA -0.442 4.252 4.470 -0.024 -0.237 0.300 56 S C -0.623 173.964 174.600 -0.021 0.000 1.275 56 S CA 1.230 59.417 58.200 -0.022 0.000 1.023 56 S CB -1.120 62.071 63.200 -0.016 0.000 1.180 56 S HN -0.028 8.062 8.310 -0.029 0.203 0.660 57 T N 2.206 116.746 114.554 -0.025 0.000 2.918 57 T HA -0.167 4.173 4.350 -0.017 0.000 0.302 57 T C -0.680 174.004 174.700 -0.027 0.000 1.045 57 T CA 0.553 62.639 62.100 -0.023 0.000 1.114 57 T CB 0.729 69.582 68.868 -0.025 0.000 0.965 57 T HN -0.907 7.247 8.240 -0.028 0.069 0.540 58 I N 3.141 123.700 120.570 -0.018 0.000 2.752 58 I HA -0.232 4.076 4.170 -0.018 -0.148 0.287 58 I C 0.050 176.147 176.117 -0.033 0.000 1.188 58 I CA 0.267 61.557 61.300 -0.016 0.000 1.427 58 I CB -0.633 37.369 38.000 0.003 0.000 1.365 58 I HN 0.230 8.433 8.210 -0.012 0.000 0.585 59 E N 7.255 127.424 120.200 -0.053 0.000 2.312 59 E HA 0.295 4.614 4.350 -0.053 0.000 0.267 59 E C -1.974 174.591 176.600 -0.057 0.000 0.894 59 E CA -1.967 54.390 56.400 -0.072 0.000 0.773 59 E CB 3.321 32.947 29.700 -0.123 0.000 1.241 59 E HN 0.415 8.635 8.360 -0.056 0.106 0.432 60 E N 0.909 121.084 120.200 -0.040 0.000 2.235 60 E HA 0.306 4.854 4.350 0.031 -0.180 0.252 60 E C -1.365 175.234 176.600 -0.003 0.000 0.886 60 E CA -1.126 55.276 56.400 0.002 0.000 0.767 60 E CB 1.752 31.462 29.700 0.017 0.000 1.205 60 E HN 0.247 8.579 8.360 -0.045 0.000 0.421 61 K N 7.218 127.630 120.400 0.019 0.000 2.307 61 K HA 0.361 4.681 4.320 0.000 0.000 0.263 61 K C -1.330 175.327 176.600 0.096 0.000 0.973 61 K CA -1.453 54.850 56.287 0.027 0.000 0.846 61 K CB 2.055 34.536 32.500 -0.030 0.000 1.100 61 K HN 0.620 8.903 8.250 0.054 0.000 0.438 62 T N 9.198 123.792 114.554 0.066 0.000 2.888 62 T HA 0.077 4.611 4.350 0.075 -0.140 0.301 62 T C -0.968 173.779 174.700 0.077 0.000 1.001 62 T CA 2.040 64.181 62.100 0.067 0.000 1.147 62 T CB 0.254 69.150 68.868 0.045 0.000 0.931 62 T HN 0.528 8.793 8.240 0.042 0.000 0.541 63 V N -0.348 119.605 119.914 0.065 0.000 2.925 63 V HA 0.857 5.177 4.120 0.064 -0.161 0.311 63 V C -2.254 173.820 176.094 -0.033 0.000 1.104 63 V CA -3.192 59.135 62.300 0.045 0.000 0.954 63 V CB 3.607 35.477 31.823 0.079 0.000 1.022 63 V HN 0.928 9.151 8.190 0.056 0.000 0.427 64 E N 3.667 123.839 120.200 -0.047 0.000 2.174 64 E HA 0.341 4.722 4.350 -0.124 -0.105 0.282 64 E C -1.399 175.080 176.600 -0.201 0.000 0.992 64 E CA -1.789 54.549 56.400 -0.105 0.000 0.803 64 E CB 2.150 31.824 29.700 -0.043 0.000 1.090 64 E HN 0.369 8.723 8.360 -0.009 0.000 0.396 65 V N 7.497 127.156 119.914 -0.424 0.000 2.348 65 V HA 0.084 4.114 4.120 -0.389 -0.143 0.270 65 V C -0.123 175.741 176.094 -0.384 0.000 1.037 65 V CA -0.174 61.770 62.300 -0.594 0.000 0.872 65 V CB -0.310 30.724 31.823 -1.313 0.000 1.002 65 V HN 1.015 8.784 8.190 -0.498 0.123 0.464 66 L N 8.796 129.897 121.223 -0.204 0.000 2.156 66 L HA -0.052 4.278 4.340 -0.016 0.000 0.208 66 L C 0.357 177.153 176.870 -0.123 0.000 1.095 66 L CA 1.363 56.148 54.840 -0.091 0.000 0.770 66 L CB 0.237 42.242 42.059 -0.091 0.000 0.914 66 L HN 0.784 8.786 8.230 -0.203 0.106 0.439 67 G N -6.485 102.173 108.800 -0.236 0.000 2.359 67 G HA2 -0.108 3.634 3.960 -0.364 0.000 0.293 67 G HA3 -0.108 3.273 3.960 -0.965 0.000 0.293 67 G C -2.300 172.411 174.900 -0.315 0.000 1.300 67 G CA -0.361 44.440 45.100 -0.499 0.000 0.888 67 G HN -0.974 7.187 8.290 -0.215 0.000 0.541 68 M N 0.122 119.508 119.600 -0.358 0.000 2.250 68 M HA -0.181 4.326 4.480 -0.152 -0.118 0.325 68 M C 0.356 176.601 176.300 -0.091 0.000 1.084 68 M CA 1.684 56.856 55.300 -0.213 0.000 1.161 68 M CB 0.540 32.920 32.600 -0.368 0.000 1.481 68 M HN -0.213 7.926 8.290 -0.539 -0.173 0.449 69 A N 3.074 125.910 122.820 0.027 0.000 2.346 69 A HA 0.192 4.500 4.320 -0.021 0.000 0.255 69 A C -2.050 175.599 177.584 0.109 0.000 1.113 69 A CA -1.121 50.941 52.037 0.043 0.000 0.798 69 A CB -1.042 17.989 19.000 0.053 0.000 1.073 69 A HN 0.411 8.490 8.150 0.065 0.111 0.502 70 P HA -0.190 4.236 4.420 0.010 0.000 0.263 70 P C 0.315 177.555 177.300 -0.100 0.000 1.175 70 P CA 0.731 63.821 63.100 -0.018 0.000 0.761 70 P CB 0.001 31.669 31.700 -0.053 0.000 0.794 71 D N 2.385 122.599 120.400 -0.310 0.000 2.221 71 D HA -0.432 3.478 4.640 -1.216 0.000 0.204 71 D C 0.989 177.089 176.300 -0.334 0.000 0.982 71 D CA 3.514 57.079 54.000 -0.725 0.000 0.857 71 D CB -0.280 40.015 40.800 -0.841 0.000 0.934 71 D HN 0.533 8.777 8.370 -0.211 0.000 0.475 72 D N -0.335 119.954 120.400 -0.186 0.000 2.218 72 D HA -0.228 4.351 4.640 -0.100 0.000 0.204 72 D C 1.268 177.522 176.300 -0.076 0.000 0.976 72 D CA 2.531 56.466 54.000 -0.109 0.000 0.853 72 D CB -0.028 40.722 40.800 -0.082 0.000 0.939 72 D HN 0.254 8.500 8.370 -0.169 0.022 0.481 73 E N -1.565 118.586 120.200 -0.083 0.000 2.250 73 E HA -0.031 4.271 4.350 -0.082 0.000 0.192 73 E C 0.979 177.636 176.600 0.095 0.000 0.986 73 E CA 1.941 58.294 56.400 -0.078 0.000 0.849 73 E CB 0.582 30.143 29.700 -0.231 0.000 0.797 73 E HN -0.298 7.861 8.360 -0.099 0.142 0.482 74 C N -1.462 117.896 119.300 0.097 0.000 2.454 74 C HA 0.134 5.009 4.460 0.384 -0.185 0.321 74 C C 0.068 175.126 174.990 0.112 0.000 1.299 74 C CA 0.649 59.780 59.018 0.189 0.000 1.683 74 C CB -0.392 27.462 27.740 0.190 0.000 1.772 74 C HN -0.597 7.453 8.230 -0.037 0.158 0.596 75 L N -1.754 119.528 121.223 0.098 0.000 2.551 75 L HA -0.147 4.240 4.340 0.079 0.000 0.228 75 L C 0.210 177.184 176.870 0.173 0.000 1.153 75 L CA 1.550 56.451 54.840 0.101 0.000 0.851 75 L CB -0.872 41.228 42.059 0.068 0.000 0.959 75 L HN -0.012 8.169 8.230 0.098 0.108 0.451 76 K N -7.623 112.913 120.400 0.227 0.000 2.585 76 K HA 0.193 4.720 4.320 0.345 0.000 0.210 76 K C -0.989 175.797 176.600 0.311 0.000 1.504 76 K CA -0.194 56.276 56.287 0.305 0.000 1.029 76 K CB 2.582 35.255 32.500 0.288 0.000 1.332 76 K HN -0.842 7.470 8.250 0.234 0.078 0.569 77 D N -1.052 119.426 120.400 0.130 0.000 2.736 77 D HA 0.205 4.934 4.640 0.147 0.000 0.223 77 D C -2.226 173.863 176.300 -0.353 0.000 1.231 77 D CA -0.356 53.579 54.000 -0.108 0.000 0.818 77 D CB 2.874 43.425 40.800 -0.416 0.000 1.587 77 D HN -0.596 7.878 8.370 0.174 0.000 0.463 78 M N 2.464 121.669 119.600 -0.658 0.000 3.042 78 M HA 0.071 4.335 4.480 -0.360 0.000 0.283 78 M C -1.221 174.832 176.300 -0.412 0.000 1.473 78 M CA -1.452 53.451 55.300 -0.661 0.000 1.583 78 M CB -2.800 29.001 32.600 -1.332 0.000 1.221 78 M HN 0.671 8.503 8.290 -0.763 0.000 0.518 79 Y N 2.798 123.021 120.300 -0.129 0.000 2.326 79 Y HA 0.226 4.838 4.550 -0.132 -0.141 0.333 79 Y C 0.818 176.641 175.900 -0.129 0.000 1.240 79 Y CA 0.321 58.355 58.100 -0.110 0.000 1.365 79 Y CB 0.920 39.345 38.460 -0.060 0.000 1.289 79 Y HN -0.198 8.147 8.280 0.108 0.000 0.548 80 V N -6.475 113.446 119.914 0.011 0.000 2.925 80 V HA 0.625 4.873 4.120 -0.079 -0.175 0.311 80 V C -1.209 174.823 176.094 -0.103 0.000 1.104 80 V CA -2.660 59.588 62.300 -0.086 0.000 0.954 80 V CB 3.699 35.438 31.823 -0.140 0.000 1.022 80 V HN 1.044 9.237 8.190 0.005 0.000 0.427 81 E N 4.186 124.317 120.200 -0.115 0.000 2.331 81 E HA 0.465 4.923 4.350 -0.071 -0.151 0.272 81 E C -0.695 175.830 176.600 -0.125 0.000 1.036 81 E CA -0.260 56.079 56.400 -0.101 0.000 0.864 81 E CB 1.504 31.146 29.700 -0.097 0.000 1.035 81 E HN 0.266 8.544 8.360 -0.138 0.000 0.408 82 V N -2.658 117.214 119.914 -0.069 0.000 2.888 82 V HA 1.050 5.307 4.120 -0.110 -0.204 0.309 82 V C -2.447 173.683 176.094 0.060 0.000 1.114 82 V CA -3.195 59.075 62.300 -0.050 0.000 0.940 82 V CB 3.970 35.744 31.823 -0.082 0.000 1.021 82 V HN 0.832 8.906 8.190 -0.016 0.106 0.426 83 A N 2.615 125.463 122.820 0.047 0.000 2.330 83 A HA 0.511 5.059 4.320 0.143 -0.142 0.327 83 A C -1.988 175.673 177.584 0.128 0.000 1.155 83 A CA -2.139 49.954 52.037 0.094 0.000 0.803 83 A CB 3.425 22.446 19.000 0.034 0.000 1.208 83 A HN 0.926 9.071 8.150 -0.007 0.000 0.477 84 D N 4.489 125.004 120.400 0.192 0.000 2.688 84 D HA 0.123 4.853 4.640 0.150 0.000 0.228 84 D C 1.233 177.590 176.300 0.095 0.000 1.116 84 D CA -1.748 52.346 54.000 0.157 0.000 1.023 84 D CB -1.299 39.606 40.800 0.175 0.000 1.100 84 D HN -0.113 8.407 8.370 0.251 0.000 0.487 85 I N -3.905 116.707 120.570 0.070 0.000 2.657 85 I HA -0.000 4.342 4.170 0.046 -0.145 0.261 85 I C 0.663 176.804 176.117 0.041 0.000 1.212 85 I CA 1.755 63.083 61.300 0.047 0.000 1.453 85 I CB -0.500 37.520 38.000 0.035 0.000 1.092 85 I HN -0.108 8.080 8.210 0.070 0.064 0.452 86 G N -1.500 107.327 108.800 0.044 0.000 2.920 86 G HA2 0.046 4.022 3.960 0.026 0.000 0.208 86 G HA3 0.046 4.024 3.960 0.029 0.000 0.208 86 G C -0.539 174.373 174.900 0.019 0.000 1.159 86 G CA -0.003 45.115 45.100 0.029 0.000 0.784 86 G HN -0.243 8.115 8.290 0.057 -0.034 0.535 87 G N -0.160 108.657 108.800 0.028 0.000 3.246 87 G HA2 0.344 4.311 3.960 0.011 0.000 0.160 87 G HA3 0.344 4.442 3.960 0.008 -0.133 0.160 87 G C 0.179 175.103 174.900 0.040 0.000 1.458 87 G CA 0.507 45.620 45.100 0.021 0.000 1.139 87 G HN -0.426 7.744 8.290 0.044 0.147 0.750 88 K N 0.453 120.894 120.400 0.067 0.000 2.147 88 K HA -0.184 4.175 4.320 0.066 0.000 0.205 88 K C 1.684 178.328 176.600 0.074 0.000 1.049 88 K CA 0.952 57.293 56.287 0.089 0.000 0.936 88 K CB 0.100 32.702 32.500 0.170 0.000 0.722 88 K HN -0.040 8.605 8.250 0.070 -0.354 0.446 89 D N -2.865 117.580 120.400 0.076 0.000 2.463 89 D HA -0.263 4.480 4.640 0.059 -0.068 0.165 89 D C -0.229 176.098 176.300 0.044 0.000 1.471 89 D CA 2.626 56.659 54.000 0.055 0.000 1.333 89 D CB -0.466 40.357 40.800 0.038 0.000 1.227 89 D HN 0.430 8.727 8.370 0.090 0.127 0.427 90 D N -2.436 117.988 120.400 0.041 0.000 2.431 90 D HA 0.122 4.769 4.640 0.012 0.000 0.213 90 D C -0.906 175.394 176.300 -0.001 0.000 1.130 90 D CA 0.393 54.403 54.000 0.018 0.000 0.834 90 D CB 0.866 41.675 40.800 0.015 0.000 0.985 90 D HN -0.278 7.993 8.370 0.050 0.129 0.504 91 D N -2.037 118.367 120.400 0.006 0.000 2.552 91 D HA 0.303 4.877 4.640 -0.110 0.000 0.239 91 D C -1.962 174.271 176.300 -0.112 0.000 1.139 91 D CA -1.153 52.796 54.000 -0.085 0.000 0.914 91 D CB 2.973 43.705 40.800 -0.114 0.000 1.461 91 D HN -0.522 7.812 8.370 0.053 0.068 0.462 92 V N -0.366 119.354 119.914 -0.322 0.000 2.876 92 V HA 0.566 4.821 4.120 -0.027 -0.151 0.312 92 V C -0.958 174.820 176.094 -0.526 0.000 1.085 92 V CA -1.250 60.910 62.300 -0.233 0.000 0.945 92 V CB 2.903 34.645 31.823 -0.134 0.000 1.017 92 V HN 0.161 8.102 8.190 -0.414 0.000 0.428 93 Y N 4.001 124.318 120.300 0.028 0.000 2.889 93 Y HA 0.380 4.952 4.550 0.036 0.000 0.317 93 Y C -1.514 174.385 175.900 -0.001 0.000 1.414 93 Y CA -1.399 56.730 58.100 0.050 0.000 1.091 93 Y CB 4.356 42.905 38.460 0.148 0.000 1.358 93 Y HN 1.002 9.268 8.280 0.154 0.107 0.487 94 T N 1.182 115.846 114.554 0.184 0.000 2.887 94 T HA 0.755 5.249 4.350 -0.029 -0.162 0.288 94 T C -1.609 173.050 174.700 -0.069 0.000 1.021 94 T CA -1.512 60.602 62.100 0.024 0.000 1.000 94 T CB 1.996 70.853 68.868 -0.018 0.000 1.034 94 T HN -0.013 8.409 8.240 0.303 0.000 0.467 95 A N 3.544 126.205 122.820 -0.266 0.000 2.515 95 A HA 0.385 4.353 4.320 -0.586 0.000 0.296 95 A C -2.414 175.018 177.584 -0.255 0.000 1.094 95 A CA -1.464 50.178 52.037 -0.659 0.000 0.718 95 A CB 3.685 21.739 19.000 -1.576 0.000 1.307 95 A HN 0.962 9.010 8.150 -0.170 0.000 0.408 96 K N 0.945 121.190 120.400 -0.258 0.000 2.339 96 K HA 0.031 4.213 4.320 -0.386 -0.094 0.286 96 K C 1.427 177.885 176.600 -0.236 0.000 1.050 96 K CA -0.434 55.700 56.287 -0.255 0.000 0.956 96 K CB -0.564 31.833 32.500 -0.172 0.000 0.990 96 K HN 0.405 8.459 8.250 -0.327 0.000 0.475 97 L N 6.497 127.613 121.223 -0.178 0.000 2.131 97 L HA -0.305 3.977 4.340 -0.096 0.000 0.210 97 L C 1.019 177.944 176.870 0.091 0.000 1.092 97 L CA 2.627 57.428 54.840 -0.065 0.000 0.759 97 L CB 0.084 42.078 42.059 -0.109 0.000 0.903 97 L HN 0.543 8.629 8.230 -0.241 0.000 0.435 98 S N -1.736 114.081 115.700 0.196 0.000 2.488 98 S HA -0.222 4.362 4.470 0.190 0.000 0.246 98 S C -0.005 174.625 174.600 0.050 0.000 0.992 98 S CA 2.450 60.751 58.200 0.169 0.000 0.963 98 S CB -0.219 63.067 63.200 0.143 0.000 0.754 98 S HN 0.210 8.622 8.310 0.180 0.006 0.519 99 D N -1.254 119.160 120.400 0.024 0.000 2.513 99 D HA 0.265 4.969 4.640 0.107 0.000 0.222 99 D C -2.264 174.088 176.300 0.088 0.000 1.210 99 D CA -0.769 53.282 54.000 0.085 0.000 0.825 99 D CB 1.266 42.169 40.800 0.171 0.000 1.037 99 D HN -0.356 7.791 8.370 -0.036 0.201 0.506 100 I N -1.872 118.709 120.570 0.018 0.000 2.846 100 I HA 0.483 4.873 4.170 0.085 -0.169 0.307 100 I C -1.686 174.476 176.117 0.075 0.000 1.053 100 I CA -1.754 59.562 61.300 0.027 0.000 1.050 100 I CB 4.550 42.502 38.000 -0.081 0.000 1.239 100 I HN -0.414 7.639 8.210 0.017 0.166 0.439 101 E N 3.747 124.003 120.200 0.093 0.000 2.185 101 E HA 0.291 4.692 4.350 0.086 0.000 0.261 101 E C -1.944 174.730 176.600 0.123 0.000 0.879 101 E CA -2.052 54.406 56.400 0.096 0.000 0.756 101 E CB 3.485 33.237 29.700 0.087 0.000 1.152 101 E HN 0.525 8.944 8.360 0.098 0.000 0.416 102 A N 6.837 129.748 122.820 0.151 0.000 2.388 102 A HA 0.134 4.764 4.320 0.322 -0.116 0.257 102 A C -0.927 176.752 177.584 0.157 0.000 1.095 102 A CA -0.279 51.897 52.037 0.232 0.000 0.791 102 A CB 0.801 19.927 19.000 0.211 0.000 1.029 102 A HN 0.467 8.687 8.150 0.118 0.000 0.489 103 I N 3.374 124.053 120.570 0.181 0.000 2.608 103 I HA 0.090 4.317 4.170 0.094 0.000 0.295 103 I C -1.008 175.186 176.117 0.129 0.000 1.049 103 I CA -0.322 61.051 61.300 0.122 0.000 1.063 103 I CB 3.773 41.832 38.000 0.098 0.000 1.248 103 I HN 0.203 8.460 8.210 0.254 0.105 0.424 104 D N 2.094 122.544 120.400 0.084 0.000 2.751 104 D HA -0.373 4.297 4.640 0.049 0.000 0.233 104 D C -1.629 174.714 176.300 0.071 0.000 1.149 104 D CA 1.196 55.237 54.000 0.068 0.000 0.682 104 D CB -0.735 40.104 40.800 0.065 0.000 1.068 104 D HN 0.289 8.700 8.370 0.069 0.000 0.429 105 V N -2.810 117.136 119.914 0.054 0.000 3.093 105 V HA 0.109 4.244 4.120 0.026 0.000 0.320 105 V C -0.847 175.222 176.094 -0.041 0.000 1.093 105 V CA -1.840 60.460 62.300 -0.001 0.000 1.016 105 V CB 1.729 33.504 31.823 -0.080 0.000 1.096 105 V HN -0.659 7.536 8.190 0.052 0.026 0.452 106 D N 2.217 122.571 120.400 -0.077 0.000 2.382 106 D HA -0.088 4.527 4.640 -0.042 0.000 0.240 106 D C 0.665 176.922 176.300 -0.072 0.000 1.146 106 D CA 0.477 54.436 54.000 -0.068 0.000 0.897 106 D CB 2.052 42.803 40.800 -0.082 0.000 1.197 106 D HN -0.059 8.247 8.370 -0.106 0.000 0.432 107 D N 3.700 124.073 120.400 -0.044 0.000 2.123 107 D HA -0.351 4.276 4.640 -0.023 0.000 0.196 107 D C 1.493 177.770 176.300 -0.038 0.000 0.992 107 D CA 3.244 57.226 54.000 -0.030 0.000 0.833 107 D CB 0.255 41.047 40.800 -0.013 0.000 0.954 107 D HN 0.389 8.737 8.370 -0.036 0.000 0.455 108 D N -3.131 117.239 120.400 -0.049 0.000 2.224 108 D HA -0.076 4.552 4.640 -0.020 0.000 0.205 108 D C 2.152 178.406 176.300 -0.077 0.000 0.965 108 D CA 2.867 56.840 54.000 -0.045 0.000 0.852 108 D CB 0.088 40.862 40.800 -0.043 0.000 0.947 108 D HN -0.039 8.651 8.370 -0.054 -0.351 0.494 109 T N 3.122 117.595 114.554 -0.136 0.000 2.732 109 T HA -0.301 3.915 4.350 -0.224 0.000 0.261 109 T C 1.512 176.093 174.700 -0.198 0.000 1.040 109 T CA 4.405 66.366 62.100 -0.231 0.000 1.145 109 T CB -0.269 68.376 68.868 -0.371 0.000 0.866 109 T HN -0.651 7.372 8.240 -0.128 0.140 0.427 110 Q N 1.027 120.741 119.800 -0.145 0.000 2.061 110 Q HA -0.346 3.933 4.340 -0.101 0.000 0.204 110 Q C 2.396 178.366 176.000 -0.051 0.000 0.984 110 Q CA 3.322 59.073 55.803 -0.087 0.000 0.846 110 Q CB -0.266 28.446 28.738 -0.044 0.000 0.902 110 Q HN 0.214 8.404 8.270 -0.135 0.000 0.421 111 E N -1.362 118.823 120.200 -0.025 0.000 2.110 111 E HA -0.282 4.078 4.350 0.016 0.000 0.193 111 E C 2.137 178.759 176.600 0.035 0.000 0.988 111 E CA 2.750 59.158 56.400 0.014 0.000 0.804 111 E CB -0.419 29.303 29.700 0.038 0.000 0.745 111 E HN 0.213 8.448 8.360 -0.030 0.107 0.458 112 A N 0.157 122.995 122.820 0.029 0.000 1.902 112 A HA -0.225 4.207 4.320 0.187 0.000 0.217 112 A C 2.145 179.799 177.584 0.115 0.000 1.181 112 A CA 3.086 55.175 52.037 0.087 0.000 0.623 112 A CB -0.512 18.480 19.000 -0.013 0.000 0.818 112 A HN -0.382 7.677 8.150 -0.016 0.081 0.443 113 I N -1.484 119.101 120.570 0.026 0.000 2.202 113 I HA -0.569 3.684 4.170 0.138 0.000 0.242 113 I C 1.776 177.910 176.117 0.028 0.000 1.091 113 I CA 3.972 65.310 61.300 0.063 0.000 1.368 113 I CB -0.209 37.797 38.000 0.009 0.000 1.058 113 I HN -0.054 8.131 8.210 -0.041 0.000 0.410 114 A N -0.308 122.438 122.820 -0.123 0.000 1.908 114 A HA -0.481 3.541 4.320 -0.497 0.000 0.218 114 A C 1.390 178.586 177.584 -0.646 0.000 1.181 114 A CA 3.435 55.186 52.037 -0.477 0.000 0.627 114 A CB -0.952 17.779 19.000 -0.449 0.000 0.818 114 A HN 0.505 8.498 8.150 -0.084 0.107 0.445 115 D N -0.996 119.327 120.400 -0.128 0.000 2.144 115 D HA -0.218 4.551 4.640 0.214 0.000 0.200 115 D C 1.396 177.952 176.300 0.425 0.000 0.978 115 D CA 3.359 57.476 54.000 0.196 0.000 0.833 115 D CB 0.224 41.218 40.800 0.324 0.000 0.961 115 D HN -0.041 8.214 8.370 -0.016 0.106 0.470 116 W N 0.449 121.910 121.300 0.269 0.000 2.355 116 W HA -0.371 4.306 4.660 0.027 0.000 0.309 116 W C 1.494 178.043 176.519 0.050 0.000 1.206 116 W CA 3.306 60.724 57.345 0.122 0.000 1.284 116 W CB 0.371 29.837 29.460 0.010 0.000 1.145 116 W HN -0.310 8.154 8.180 0.473 0.000 0.502 117 L N -1.984 119.114 121.223 -0.207 0.000 2.017 117 L HA -0.569 3.487 4.340 -0.474 0.000 0.208 117 L C 2.314 179.106 176.870 -0.130 0.000 1.073 117 L CA 3.561 58.227 54.840 -0.289 0.000 0.745 117 L CB -0.386 41.571 42.059 -0.170 0.000 0.894 117 L HN -0.176 8.041 8.230 -0.021 0.000 0.432 118 Y N -2.954 117.335 120.300 -0.020 0.000 2.181 118 Y HA -0.362 4.164 4.550 -0.041 0.000 0.288 118 Y C 2.180 178.076 175.900 -0.008 0.000 1.146 118 Y CA 1.008 59.111 58.100 0.005 0.000 1.164 118 Y CB -1.029 37.482 38.460 0.086 0.000 0.982 118 Y HN 0.219 8.263 8.280 -0.215 0.107 0.515 119 W N -0.003 121.313 121.300 0.026 0.000 2.335 119 W HA -0.443 4.226 4.660 0.014 0.000 0.311 119 W C 1.016 177.358 176.519 -0.296 0.000 1.213 119 W CA 3.283 60.583 57.345 -0.074 0.000 1.274 119 W CB 0.385 29.869 29.460 0.039 0.000 1.148 119 W HN 0.378 8.690 8.180 0.396 0.106 0.498 120 L N -0.866 120.027 121.223 -0.549 0.000 2.046 120 L HA -0.405 3.475 4.340 -0.766 0.000 0.208 120 L C 0.852 177.448 176.870 -0.457 0.000 1.077 120 L CA 2.656 57.079 54.840 -0.695 0.000 0.747 120 L CB -0.271 41.234 42.059 -0.924 0.000 0.896 120 L HN -0.152 7.771 8.230 -0.510 0.000 0.432 121 A N -3.440 119.195 122.820 -0.309 0.000 1.930 121 A HA -0.198 4.005 4.320 -0.195 0.000 0.217 121 A C 2.149 179.606 177.584 -0.211 0.000 1.175 121 A CA 2.269 54.186 52.037 -0.199 0.000 0.627 121 A CB -0.247 18.698 19.000 -0.091 0.000 0.815 121 A HN -0.279 7.709 8.150 -0.270 0.000 0.443 122 R N -0.944 119.411 120.500 -0.243 0.000 2.148 122 R HA -0.220 4.011 4.340 -0.182 0.000 0.227 122 R C 0.284 176.363 176.300 -0.368 0.000 1.103 122 R CA 0.616 56.561 56.100 -0.257 0.000 0.983 122 R CB 0.904 31.078 30.300 -0.211 0.000 0.874 122 R HN -0.019 8.041 8.270 -0.221 0.078 0.451 123 G N -3.278 105.210 108.800 -0.521 0.000 2.158 123 G HA2 -0.077 3.695 3.960 -0.312 0.000 0.238 123 G HA3 -0.077 3.604 3.960 -0.464 0.000 0.238 123 G C -1.629 172.872 174.900 -0.664 0.000 1.723 123 G CA -0.707 44.101 45.100 -0.486 0.000 0.911 123 G HN -0.574 7.228 8.290 -0.573 0.144 0.741 124 Y N 4.784 124.777 120.300 -0.512 0.000 2.734 124 Y HA -0.121 4.122 4.550 -0.513 0.000 0.353 124 Y C -0.975 174.775 175.900 -0.251 0.000 1.244 124 Y CA -1.867 55.998 58.100 -0.393 0.000 1.950 124 Y CB -1.293 37.034 38.460 -0.221 0.000 2.028 124 Y HN 0.380 8.583 8.280 -0.129 0.000 0.421 125 K N 2.975 123.081 120.400 -0.491 0.000 2.103 125 K HA -0.227 3.985 4.320 -0.180 0.000 0.204 125 K C -0.435 176.125 176.600 -0.068 0.000 1.052 125 K CA 1.999 58.123 56.287 -0.271 0.000 0.945 125 K CB 0.689 33.032 32.500 -0.262 0.000 0.722 125 K HN 0.036 7.767 8.250 -0.798 0.040 0.443 126 F N 0.000 119.984 119.950 0.056 0.000 2.286 126 F HA 0.000 4.352 4.527 -0.292 0.000 0.279 126 F CA 0.000 58.017 58.000 0.029 0.000 1.383 126 F CB 0.000 39.123 39.000 0.204 0.000 1.145 126 F HN 0.000 8.163 8.300 -0.229 0.000 0.574