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 2poa_17_A DATA FIRST_RESID 1 DATA SEQUENCE MSSFLGKWKL SESHNFDAVM SKLGVSWATR QIGNTVTPTV TFTMDGDKMT DATA SEQUENCE MLTESTFKNL SVTFKFGEEF DEKTSDGRNV KSVVEKNSES KLTQTQVDPK DATA SEQUENCE NTTVIVREVD GDTMKTTVTV GDVTAIRNYK RLS 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 4.896 4.480 0.693 0.000 0.227 1 M C 0.000 176.522 176.300 0.370 0.000 1.140 1 M CA 0.000 55.532 55.300 0.387 0.000 0.988 1 M CB 0.000 32.681 32.600 0.135 0.000 1.302 2 S N -0.542 115.233 115.700 0.124 0.000 2.387 2 S HA -0.015 4.553 4.470 0.163 0.000 0.221 2 S C 2.114 176.751 174.600 0.062 0.000 1.041 2 S CA 2.671 60.931 58.200 0.100 0.000 0.959 2 S CB 0.477 63.699 63.200 0.036 0.000 0.843 2 S HN -0.029 8.716 8.310 0.034 -0.415 0.488 3 S N 1.932 117.580 115.700 -0.086 0.000 2.440 3 S HA -0.254 4.178 4.470 -0.064 0.000 0.240 3 S C 1.144 175.715 174.600 -0.049 0.000 1.014 3 S CA 2.391 60.507 58.200 -0.140 0.000 0.980 3 S CB -0.465 62.562 63.200 -0.288 0.000 0.775 3 S HN 0.101 8.726 8.310 -0.139 -0.398 0.499 4 F N -3.125 116.924 119.950 0.164 0.000 2.512 4 F HA -0.143 4.556 4.527 0.287 0.000 0.296 4 F C 0.097 176.211 175.800 0.523 0.000 1.110 4 F CA -0.768 57.413 58.000 0.302 0.000 1.446 4 F CB -0.185 38.845 39.000 0.049 0.000 1.092 4 F HN -0.387 7.856 8.300 -0.024 0.043 0.554 5 L N -1.014 120.554 121.223 0.574 0.000 2.513 5 L HA -0.008 4.868 4.340 0.565 -0.197 0.272 5 L C 0.531 177.613 176.870 0.352 0.000 1.187 5 L CA 0.683 55.796 54.840 0.454 0.000 0.895 5 L CB -0.775 41.437 42.059 0.254 0.000 1.147 5 L HN -0.798 7.593 8.230 0.446 0.107 0.483 6 G N 2.665 111.662 108.800 0.329 0.000 2.351 6 G HA2 -0.105 3.960 3.960 0.175 0.000 0.353 6 G HA3 -0.105 4.098 3.960 0.277 -0.077 0.353 6 G C -2.551 172.534 174.900 0.309 0.000 1.358 6 G CA -0.531 44.733 45.100 0.273 0.000 0.995 6 G HN 0.902 9.275 8.290 0.322 0.110 0.611 7 K N -0.921 119.624 120.400 0.242 0.000 2.218 7 K HA 0.231 4.648 4.320 0.161 0.000 0.276 7 K C -1.536 175.305 176.600 0.402 0.000 1.022 7 K CA -1.258 55.169 56.287 0.234 0.000 0.946 7 K CB 1.017 33.599 32.500 0.138 0.000 1.000 7 K HN 0.015 8.388 8.250 0.206 0.000 0.468 8 W N 1.594 122.897 121.300 0.004 0.000 2.471 8 W HA 0.570 5.460 4.660 0.048 -0.201 0.318 8 W C -0.623 176.012 176.519 0.194 0.000 1.034 8 W CA -3.051 54.290 57.345 -0.006 0.000 1.224 8 W CB 1.724 30.959 29.460 -0.375 0.000 1.335 8 W HN 0.442 8.778 8.180 0.260 0.000 0.452 9 K N 1.257 121.930 120.400 0.456 0.000 2.292 9 K HA 0.395 4.954 4.320 0.397 0.000 0.257 9 K C -1.449 175.315 176.600 0.274 0.000 0.940 9 K CA -2.309 54.192 56.287 0.357 0.000 0.811 9 K CB 3.486 36.099 32.500 0.189 0.000 1.120 9 K HN 0.166 8.631 8.250 0.358 0.000 0.428 10 L N 5.359 126.597 121.223 0.025 0.000 2.462 10 L HA -0.114 3.831 4.340 -0.854 -0.117 0.272 10 L C 0.358 177.123 176.870 -0.175 0.000 1.166 10 L CA 0.904 55.505 54.840 -0.400 0.000 0.880 10 L CB 0.151 41.911 42.059 -0.499 0.000 1.142 10 L HN 0.583 8.878 8.230 0.109 0.000 0.473 11 S N 6.894 122.493 115.700 -0.168 0.000 2.406 11 S HA -0.047 4.393 4.470 -0.049 0.000 0.224 11 S C -0.403 174.150 174.600 -0.079 0.000 1.030 11 S CA 1.665 59.815 58.200 -0.083 0.000 0.958 11 S CB 0.969 64.138 63.200 -0.050 0.000 0.811 11 S HN 0.969 8.987 8.310 -0.278 0.125 0.489 12 E N -2.417 117.718 120.200 -0.107 0.000 2.412 12 E HA 0.283 4.602 4.350 -0.052 0.000 0.279 12 E C -2.217 174.341 176.600 -0.071 0.000 0.984 12 E CA -0.904 55.460 56.400 -0.060 0.000 0.788 12 E CB 2.064 31.761 29.700 -0.005 0.000 1.277 12 E HN -0.706 7.546 8.360 -0.180 0.000 0.455 13 S N 0.711 116.401 115.700 -0.017 0.000 2.577 13 S HA 0.280 4.779 4.470 0.050 0.000 0.294 13 S C -0.440 174.196 174.600 0.061 0.000 1.161 13 S CA -1.363 56.869 58.200 0.053 0.000 1.143 13 S CB 0.371 63.633 63.200 0.102 0.000 0.991 13 S HN 0.186 8.484 8.310 -0.020 0.000 0.475 14 H N 8.320 127.416 119.070 0.043 0.000 2.266 14 H HA -0.099 4.471 4.556 0.023 0.000 0.308 14 H C 0.172 175.532 175.328 0.052 0.000 1.057 14 H CA 2.852 58.921 56.048 0.036 0.000 1.330 14 H CB 0.962 30.737 29.762 0.020 0.000 1.400 14 H HN -0.073 8.450 8.280 0.176 -0.138 0.503 15 N N -3.079 115.766 118.700 0.242 0.000 2.338 15 N HA -0.030 4.765 4.740 0.092 0.000 0.251 15 N C -1.171 174.434 175.510 0.160 0.000 1.199 15 N CA -0.490 52.652 53.050 0.154 0.000 0.879 15 N CB -0.123 38.452 38.487 0.147 0.000 1.159 15 N HN 0.116 8.667 8.380 0.285 0.000 0.514 16 F N 3.132 123.090 119.950 0.012 0.000 2.626 16 F HA -0.071 4.455 4.527 -0.001 0.000 0.353 16 F C -2.220 173.560 175.800 -0.033 0.000 1.230 16 F CA -0.498 57.498 58.000 -0.006 0.000 1.298 16 F CB -0.835 38.163 39.000 -0.003 0.000 1.670 16 F HN -0.018 8.383 8.300 0.279 0.067 0.633 17 D N 2.935 123.185 120.400 -0.250 0.000 2.410 17 D HA -0.059 4.285 4.640 -0.494 0.000 0.218 17 D C 0.272 176.412 176.300 -0.266 0.000 1.359 17 D CA 1.119 54.930 54.000 -0.315 0.000 1.348 17 D CB 0.603 41.285 40.800 -0.196 0.000 1.797 17 D HN -0.157 8.064 8.370 -0.108 0.085 0.409 18 A N 0.938 123.667 122.820 -0.153 0.000 2.067 18 A HA -0.007 4.226 4.320 -0.144 0.000 0.217 18 A C 1.793 179.318 177.584 -0.098 0.000 1.156 18 A CA 2.165 54.132 52.037 -0.116 0.000 0.683 18 A CB -0.475 18.490 19.000 -0.058 0.000 0.808 18 A HN -0.003 8.082 8.150 -0.107 0.000 0.455 19 V N -1.500 118.366 119.914 -0.080 0.000 2.250 19 V HA -0.515 3.595 4.120 -0.017 0.000 0.250 19 V C 0.870 176.923 176.094 -0.070 0.000 1.060 19 V CA 3.723 65.999 62.300 -0.041 0.000 1.030 19 V CB 0.174 32.019 31.823 0.037 0.000 0.643 19 V HN -0.357 7.725 8.190 -0.092 0.052 0.445 20 M N -4.743 114.768 119.600 -0.149 0.000 2.486 20 M HA -0.082 4.346 4.480 -0.086 0.000 0.264 20 M C 1.475 177.668 176.300 -0.178 0.000 1.125 20 M CA 2.390 57.600 55.300 -0.149 0.000 1.144 20 M CB 0.784 33.280 32.600 -0.174 0.000 1.353 20 M HN -0.542 7.584 8.290 -0.225 0.030 0.466 21 S N 0.917 116.480 115.700 -0.227 0.000 2.383 21 S HA -0.166 4.148 4.470 -0.260 0.000 0.227 21 S C 1.923 176.441 174.600 -0.136 0.000 1.026 21 S CA 3.171 61.232 58.200 -0.232 0.000 0.981 21 S CB -0.108 62.907 63.200 -0.307 0.000 0.818 21 S HN -0.375 7.784 8.310 -0.251 0.000 0.472 22 K N 1.160 121.503 120.400 -0.095 0.000 2.211 22 K HA -0.144 4.152 4.320 -0.041 0.000 0.203 22 K C 1.238 177.812 176.600 -0.044 0.000 1.050 22 K CA 2.147 58.403 56.287 -0.052 0.000 0.945 22 K CB -0.429 32.050 32.500 -0.036 0.000 0.732 22 K HN 0.041 8.114 8.250 -0.104 0.114 0.451 23 L N -1.356 119.834 121.223 -0.054 0.000 2.023 23 L HA -0.128 4.193 4.340 -0.032 0.000 0.205 23 L C 0.578 177.419 176.870 -0.047 0.000 1.073 23 L CA 1.652 56.465 54.840 -0.044 0.000 0.745 23 L CB 0.987 43.020 42.059 -0.044 0.000 0.900 23 L HN -0.639 7.401 8.230 -0.073 0.146 0.435 24 G N -3.193 105.565 108.800 -0.070 0.000 2.927 24 G HA2 -0.142 3.781 3.960 -0.062 0.000 0.234 24 G HA3 -0.142 3.793 3.960 -0.043 0.000 0.234 24 G C -2.446 172.399 174.900 -0.090 0.000 3.444 24 G CA -0.234 44.827 45.100 -0.066 0.000 0.715 24 G HN -0.192 7.939 8.290 -0.094 0.102 0.422 25 V N 0.732 120.554 119.914 -0.154 0.000 2.350 25 V HA 0.120 4.267 4.120 -0.141 -0.111 0.276 25 V C -0.520 175.426 176.094 -0.245 0.000 1.028 25 V CA -0.641 61.539 62.300 -0.201 0.000 0.860 25 V CB 1.730 33.389 31.823 -0.272 0.000 0.990 25 V HN -0.697 7.388 8.190 -0.175 0.000 0.453 26 S N 7.271 122.881 115.700 -0.151 0.000 2.572 26 S HA -0.063 4.386 4.470 -0.036 0.000 0.279 26 S C 0.252 174.772 174.600 -0.135 0.000 1.341 26 S CA 0.702 58.851 58.200 -0.086 0.000 1.043 26 S CB 0.998 64.197 63.200 -0.002 0.000 0.887 26 S HN 0.099 8.348 8.310 -0.102 0.000 0.516 27 W N 2.697 123.954 121.300 -0.071 0.000 3.316 27 W HA -0.187 4.411 4.660 -0.104 0.000 0.258 27 W C -0.575 175.875 176.519 -0.115 0.000 1.330 27 W CA 1.288 58.581 57.345 -0.087 0.000 1.595 27 W CB -1.106 28.320 29.460 -0.056 0.000 1.088 27 W HN 0.554 8.885 8.180 0.251 0.000 0.734 28 A N -0.689 122.125 122.820 -0.010 0.000 1.920 28 A HA 0.287 4.703 4.320 -0.113 -0.165 0.209 28 A C 1.427 178.640 177.584 -0.617 0.000 1.229 28 A CA 1.492 53.392 52.037 -0.228 0.000 0.671 28 A CB 0.798 19.726 19.000 -0.120 0.000 0.886 28 A HN -0.399 7.580 8.150 -0.054 0.139 0.461 29 T N -1.915 112.277 114.554 -0.605 0.000 3.007 29 T HA -0.301 3.626 4.350 -0.704 0.000 0.270 29 T C 1.639 176.112 174.700 -0.378 0.000 1.107 29 T CA 2.816 64.600 62.100 -0.526 0.000 1.118 29 T CB -0.358 68.334 68.868 -0.294 0.000 0.889 29 T HN -0.485 7.531 8.240 -0.373 0.000 0.506 30 R N -0.015 120.238 120.500 -0.412 0.000 2.339 30 R HA -0.128 3.929 4.340 -0.472 0.000 0.199 30 R C 0.260 176.349 176.300 -0.353 0.000 1.018 30 R CA 1.565 57.351 56.100 -0.523 0.000 1.036 30 R CB -0.336 29.349 30.300 -1.025 0.000 0.899 30 R HN -0.491 7.483 8.270 -0.372 0.073 0.473 31 Q N -3.581 116.091 119.800 -0.213 0.000 2.135 31 Q HA 0.209 4.487 4.340 -0.102 0.000 0.231 31 Q C -1.187 174.747 176.000 -0.111 0.000 0.817 31 Q CA -0.195 55.542 55.803 -0.110 0.000 1.073 31 Q CB -0.447 28.288 28.738 -0.004 0.000 1.176 31 Q HN -0.593 7.407 8.270 -0.269 0.108 0.478 32 I N 0.620 121.091 120.570 -0.164 0.000 3.300 32 I HA 0.087 4.246 4.170 -0.019 0.000 0.279 32 I C 1.484 177.577 176.117 -0.039 0.000 1.172 32 I CA 0.592 61.845 61.300 -0.077 0.000 1.431 32 I CB 1.501 39.451 38.000 -0.083 0.000 1.240 32 I HN -0.174 7.760 8.210 -0.239 0.133 0.453 33 G N 0.795 109.530 108.800 -0.109 0.000 2.553 33 G HA2 -0.394 3.578 3.960 0.020 0.000 0.218 33 G HA3 -0.394 3.389 3.960 -0.295 0.000 0.218 33 G C -0.820 174.045 174.900 -0.057 0.000 1.195 33 G CA 2.709 47.738 45.100 -0.119 0.000 0.779 33 G HN 0.319 8.499 8.290 -0.183 0.000 0.577 34 N N -0.511 118.119 118.700 -0.116 0.000 2.802 34 N HA -0.046 4.737 4.740 0.071 0.000 0.288 34 N C -1.272 174.243 175.510 0.008 0.000 1.268 34 N CA -0.015 53.020 53.050 -0.025 0.000 1.035 34 N CB -1.190 37.248 38.487 -0.082 0.000 1.353 34 N HN -0.037 8.239 8.380 -0.173 0.000 0.522 35 T N 0.266 114.840 114.554 0.034 0.000 3.714 35 T HA 0.068 4.435 4.350 0.030 0.000 0.244 35 T C -0.795 173.937 174.700 0.054 0.000 0.900 35 T CA 1.428 63.547 62.100 0.032 0.000 1.114 35 T CB 2.012 70.888 68.868 0.014 0.000 1.072 35 T HN -0.306 7.879 8.240 0.054 0.087 0.379 36 V N 4.941 124.896 119.914 0.068 0.000 2.334 36 V HA 0.143 4.308 4.120 0.075 0.000 0.267 36 V C -0.873 175.287 176.094 0.110 0.000 1.040 36 V CA -0.622 61.730 62.300 0.086 0.000 0.866 36 V CB 0.161 32.042 31.823 0.096 0.000 1.019 36 V HN 0.199 8.306 8.190 0.060 0.118 0.468 37 T N 5.057 119.670 114.554 0.098 0.000 2.792 37 T HA -0.001 4.406 4.350 0.094 0.000 0.286 37 T C -0.891 173.904 174.700 0.158 0.000 0.970 37 T CA -1.774 60.387 62.100 0.101 0.000 1.187 37 T CB -0.233 68.670 68.868 0.059 0.000 0.915 37 T HN -0.036 8.251 8.240 0.078 0.000 0.529 38 P HA 0.312 4.846 4.420 0.190 0.000 0.269 38 P C -0.344 177.117 177.300 0.268 0.000 1.252 38 P CA -0.496 62.744 63.100 0.233 0.000 0.780 38 P CB 0.165 32.020 31.700 0.259 0.000 0.829 39 T N 9.126 123.786 114.554 0.176 0.000 4.104 39 T HA 0.240 4.912 4.350 0.219 -0.190 0.285 39 T C 0.134 174.858 174.700 0.039 0.000 1.346 39 T CA -0.093 62.094 62.100 0.146 0.000 1.158 39 T CB -0.952 67.983 68.868 0.111 0.000 1.290 39 T HN 0.247 8.579 8.240 0.153 0.000 0.975 40 V N 2.388 122.269 119.914 -0.055 0.000 2.287 40 V HA 0.157 4.186 4.120 -0.151 0.000 0.246 40 V C -1.245 174.595 176.094 -0.425 0.000 1.165 40 V CA -1.175 60.966 62.300 -0.266 0.000 1.088 40 V CB -2.133 29.443 31.823 -0.412 0.000 1.242 40 V HN -0.223 7.917 8.190 0.048 0.078 0.497 41 T N 10.049 124.479 114.554 -0.206 0.000 2.811 41 T HA 0.208 4.623 4.350 -0.115 -0.134 0.309 41 T C -1.531 173.114 174.700 -0.092 0.000 1.005 41 T CA 0.472 62.499 62.100 -0.121 0.000 0.955 41 T CB -0.088 68.759 68.868 -0.036 0.000 0.970 41 T HN -0.218 7.947 8.240 -0.126 0.000 0.496 42 F N 10.740 130.521 119.950 -0.283 0.000 2.404 42 F HA 0.530 5.105 4.527 -0.216 -0.178 0.358 42 F C -1.803 173.958 175.800 -0.064 0.000 1.120 42 F CA -1.601 56.276 58.000 -0.204 0.000 1.144 42 F CB 2.358 41.195 39.000 -0.271 0.000 1.133 42 F HN 0.839 9.125 8.300 -0.024 0.000 0.495 43 T N 4.392 118.672 114.554 -0.456 0.000 2.933 43 T HA 0.337 4.584 4.350 -0.172 0.000 0.305 43 T C -1.580 172.861 174.700 -0.431 0.000 1.092 43 T CA -1.479 60.438 62.100 -0.306 0.000 1.008 43 T CB 3.407 72.168 68.868 -0.179 0.000 1.102 43 T HN 0.723 8.699 8.240 -0.439 0.000 0.469 44 M N 5.796 125.224 119.600 -0.286 0.000 2.193 44 M HA 0.022 4.447 4.480 -0.335 -0.146 0.342 44 M C -0.997 175.189 176.300 -0.191 0.000 1.413 44 M CA 0.795 55.949 55.300 -0.244 0.000 1.191 44 M CB 0.375 32.897 32.600 -0.129 0.000 1.633 44 M HN 0.658 8.839 8.290 -0.181 0.000 0.458 45 D N 9.039 129.304 120.400 -0.225 0.000 2.524 45 D HA 0.158 4.715 4.640 -0.139 0.000 0.222 45 D C 0.756 176.973 176.300 -0.137 0.000 1.142 45 D CA -0.214 53.683 54.000 -0.172 0.000 0.973 45 D CB -1.038 39.643 40.800 -0.198 0.000 1.025 45 D HN 0.156 8.345 8.370 -0.301 0.000 0.519 46 G N 6.680 115.418 108.800 -0.104 0.000 5.155 46 G HA2 -0.540 3.381 3.960 -0.065 0.000 0.239 46 G HA3 -0.540 3.373 3.960 -0.079 0.000 0.239 46 G C -0.370 174.482 174.900 -0.081 0.000 1.409 46 G CA 1.686 46.737 45.100 -0.082 0.000 0.927 46 G HN -0.147 8.031 8.290 -0.100 0.052 0.710 47 D N 3.677 124.017 120.400 -0.100 0.000 2.468 47 D HA 0.041 4.636 4.640 -0.075 0.000 0.243 47 D C -0.296 175.926 176.300 -0.130 0.000 0.994 47 D CA 0.333 54.273 54.000 -0.099 0.000 0.932 47 D CB 1.223 41.965 40.800 -0.096 0.000 1.078 47 D HN -0.074 8.146 8.370 -0.119 0.078 0.473 48 K N -3.418 116.870 120.400 -0.187 0.000 2.444 48 K HA 0.389 4.583 4.320 -0.209 0.000 0.252 48 K C -1.350 175.011 176.600 -0.398 0.000 0.993 48 K CA -1.584 54.551 56.287 -0.253 0.000 0.847 48 K CB 2.970 35.325 32.500 -0.243 0.000 1.340 48 K HN -0.738 7.403 8.250 -0.182 0.000 0.446 49 M N 0.781 120.071 119.600 -0.516 0.000 2.217 49 M HA 0.148 4.358 4.480 -0.750 -0.180 0.354 49 M C -0.346 175.091 176.300 -1.437 0.000 1.225 49 M CA 0.122 54.907 55.300 -0.859 0.000 1.137 49 M CB 0.558 32.769 32.600 -0.648 0.000 1.576 49 M HN 0.151 8.179 8.290 -0.437 0.000 0.461 50 T N 5.461 119.355 114.554 -1.099 0.000 2.879 50 T HA 0.501 4.357 4.350 -1.083 -0.156 0.290 50 T C -1.270 173.156 174.700 -0.457 0.000 0.993 50 T CA -0.372 61.234 62.100 -0.822 0.000 0.975 50 T CB 2.192 70.763 68.868 -0.494 0.000 0.981 50 T HN 0.994 8.573 8.240 -0.920 0.109 0.439 51 M N 6.766 126.265 119.600 -0.168 0.000 2.135 51 M HA 0.115 4.734 4.480 -0.065 -0.177 0.345 51 M C -0.801 175.430 176.300 -0.114 0.000 1.340 51 M CA 0.251 55.512 55.300 -0.064 0.000 1.162 51 M CB 0.244 32.844 32.600 -0.001 0.000 1.570 51 M HN 0.651 8.833 8.290 -0.179 0.000 0.454 52 L N 8.095 129.252 121.223 -0.110 0.000 2.480 52 L HA 0.117 4.408 4.340 -0.081 0.000 0.243 52 L C -0.741 176.103 176.870 -0.044 0.000 1.315 52 L CA -1.208 53.585 54.840 -0.079 0.000 1.231 52 L CB -2.363 39.650 42.059 -0.076 0.000 1.444 52 L HN 0.726 8.780 8.230 -0.122 0.103 0.409 53 T N 5.035 119.569 114.554 -0.034 0.000 2.769 53 T HA -0.164 4.389 4.350 -0.011 -0.210 0.293 53 T C -1.011 173.704 174.700 0.025 0.000 0.931 53 T CA 1.669 63.767 62.100 -0.003 0.000 1.139 53 T CB 0.032 68.906 68.868 0.010 0.000 0.881 53 T HN -0.422 7.706 8.240 -0.049 0.082 0.532 54 E N 9.069 129.293 120.200 0.041 0.000 2.795 54 E HA 0.360 4.734 4.350 0.039 0.000 0.226 54 E C -1.882 174.763 176.600 0.074 0.000 1.088 54 E CA -1.740 54.688 56.400 0.048 0.000 0.812 54 E CB 0.807 30.529 29.700 0.037 0.000 1.328 54 E HN -0.196 8.187 8.360 0.039 0.000 0.410 55 S N 4.257 120.009 115.700 0.087 0.000 2.726 55 S HA 0.368 4.906 4.470 0.113 0.000 0.308 55 S C 0.187 174.858 174.600 0.119 0.000 1.115 55 S CA -1.175 57.093 58.200 0.114 0.000 0.965 55 S CB 2.621 65.903 63.200 0.137 0.000 1.145 55 S HN -0.049 8.213 8.310 0.077 0.094 0.532 56 T N 2.785 117.431 114.554 0.155 0.000 2.746 56 T HA -0.203 4.211 4.350 0.105 0.000 0.267 56 T C 0.644 175.467 174.700 0.205 0.000 1.039 56 T CA 3.744 65.952 62.100 0.179 0.000 1.142 56 T CB 0.059 69.060 68.868 0.221 0.000 0.866 56 T HN 0.577 8.908 8.240 0.153 0.000 0.444 57 F N -0.831 119.139 119.950 0.032 0.000 2.315 57 F HA 0.087 4.629 4.527 0.025 0.000 0.284 57 F C 0.287 176.105 175.800 0.029 0.000 1.049 57 F CA 1.572 59.589 58.000 0.027 0.000 1.323 57 F CB 0.365 39.379 39.000 0.022 0.000 1.113 57 F HN -0.294 8.235 8.300 0.381 0.000 0.544 58 K N 0.427 120.954 120.400 0.211 0.000 2.187 58 K HA -0.018 4.366 4.320 0.107 0.000 0.242 58 K C -1.398 175.255 176.600 0.089 0.000 1.179 58 K CA -0.682 55.681 56.287 0.127 0.000 1.097 58 K CB -1.961 30.613 32.500 0.123 0.000 1.634 58 K HN -0.017 8.377 8.250 0.240 0.000 0.335 59 N N 3.685 122.420 118.700 0.058 0.000 2.801 59 N HA 0.276 5.206 4.740 0.041 -0.165 0.235 59 N C -1.092 174.429 175.510 0.018 0.000 1.069 59 N CA -0.492 52.578 53.050 0.034 0.000 0.946 59 N CB 0.298 38.797 38.487 0.021 0.000 1.212 59 N HN -0.459 7.888 8.380 0.050 0.063 0.509 60 L N 0.418 121.651 121.223 0.017 0.000 2.592 60 L HA 0.436 4.775 4.340 -0.000 0.000 0.258 60 L C -2.244 174.621 176.870 -0.009 0.000 0.926 60 L CA -0.173 54.672 54.840 0.008 0.000 0.885 60 L CB 3.334 45.408 42.059 0.024 0.000 1.380 60 L HN 0.534 8.674 8.230 0.024 0.104 0.415 61 S N 1.686 117.369 115.700 -0.029 0.000 2.508 61 S HA 0.455 5.063 4.470 -0.072 -0.181 0.284 61 S C 0.119 174.673 174.600 -0.076 0.000 1.192 61 S CA -1.355 56.807 58.200 -0.063 0.000 1.070 61 S CB 1.311 64.466 63.200 -0.075 0.000 1.004 61 S HN -0.154 8.142 8.310 -0.024 0.000 0.493 62 V N 0.090 119.924 119.914 -0.134 0.000 2.483 62 V HA 0.421 4.482 4.120 -0.099 0.000 0.297 62 V C -1.277 174.662 176.094 -0.260 0.000 1.027 62 V CA -1.706 60.480 62.300 -0.190 0.000 0.855 62 V CB 1.954 33.589 31.823 -0.314 0.000 0.995 62 V HN 0.653 8.757 8.190 -0.144 0.000 0.424 63 T N 8.547 122.986 114.554 -0.191 0.000 2.867 63 T HA 0.198 4.221 4.350 -0.544 0.000 0.282 63 T C -1.299 173.335 174.700 -0.110 0.000 1.000 63 T CA 0.070 61.997 62.100 -0.288 0.000 1.042 63 T CB 1.452 70.195 68.868 -0.208 0.000 0.973 63 T HN 0.209 8.391 8.240 -0.097 0.000 0.465 64 F N -1.019 118.845 119.950 -0.144 0.000 2.719 64 F HA 0.446 4.975 4.527 0.003 0.000 0.309 64 F C -3.229 172.533 175.800 -0.063 0.000 1.138 64 F CA -1.690 56.289 58.000 -0.036 0.000 0.943 64 F CB 1.805 40.863 39.000 0.097 0.000 1.304 64 F HN 0.326 8.086 8.300 -0.899 0.000 0.445 65 K N -0.561 119.919 120.400 0.133 0.000 2.185 65 K HA 0.409 4.657 4.320 -0.121 0.000 0.240 65 K C -0.370 176.325 176.600 0.159 0.000 0.983 65 K CA -1.796 54.470 56.287 -0.036 0.000 0.873 65 K CB 2.339 34.689 32.500 -0.250 0.000 1.118 65 K HN 0.260 8.637 8.250 0.211 0.000 0.441 66 F N -0.585 119.514 119.950 0.248 0.000 2.678 66 F HA 0.092 4.772 4.527 0.254 0.000 0.358 66 F C -0.906 174.977 175.800 0.139 0.000 1.256 66 F CA -1.401 56.731 58.000 0.220 0.000 1.278 66 F CB -2.189 36.944 39.000 0.223 0.000 1.681 66 F HN 0.644 8.410 8.300 -0.891 0.000 0.661 67 G N 2.471 111.386 108.800 0.191 0.000 4.227 67 G HA2 -0.076 4.005 3.960 0.132 0.000 0.200 67 G HA3 -0.076 3.938 3.960 0.090 0.000 0.200 67 G C -0.916 174.031 174.900 0.078 0.000 0.920 67 G CA 0.544 45.715 45.100 0.119 0.000 0.953 67 G HN -0.023 8.301 8.290 0.199 0.086 0.323 68 E N 1.243 121.489 120.200 0.076 0.000 2.409 68 E HA 0.004 4.380 4.350 0.043 0.000 0.257 68 E C -0.655 175.987 176.600 0.071 0.000 1.150 68 E CA -0.047 56.394 56.400 0.069 0.000 0.942 68 E CB 0.737 30.485 29.700 0.080 0.000 0.979 68 E HN -0.206 8.201 8.360 0.078 0.000 0.447 69 E N -0.562 119.657 120.200 0.032 0.000 2.289 69 E HA 0.126 4.631 4.350 -0.100 -0.215 0.278 69 E C 0.307 176.962 176.600 0.091 0.000 1.032 69 E CA -0.419 55.967 56.400 -0.023 0.000 0.854 69 E CB 0.649 30.306 29.700 -0.072 0.000 1.046 69 E HN 0.168 8.547 8.360 0.032 0.000 0.409 70 F N 2.522 122.478 119.950 0.010 0.000 2.368 70 F HA 0.182 4.743 4.527 0.057 0.000 0.308 70 F C -1.593 174.211 175.800 0.006 0.000 1.198 70 F CA -0.951 57.072 58.000 0.038 0.000 1.130 70 F CB 1.008 40.071 39.000 0.103 0.000 1.300 70 F HN -0.073 8.120 8.300 -0.178 0.000 0.537 71 D N -2.332 118.207 120.400 0.231 0.000 2.457 71 D HA 0.345 5.095 4.640 -0.050 -0.140 0.240 71 D C -0.621 175.854 176.300 0.292 0.000 1.041 71 D CA -1.943 52.133 54.000 0.128 0.000 0.861 71 D CB 2.998 43.822 40.800 0.040 0.000 1.394 71 D HN -0.160 8.417 8.370 0.346 0.000 0.473 72 E N -1.171 119.163 120.200 0.223 0.000 2.113 72 E HA 0.302 4.783 4.350 0.218 0.000 0.273 72 E C -0.913 175.753 176.600 0.109 0.000 0.924 72 E CA -1.598 54.928 56.400 0.211 0.000 0.764 72 E CB 1.559 31.419 29.700 0.267 0.000 1.104 72 E HN 0.575 8.883 8.360 0.090 0.107 0.406 73 K N 8.658 129.111 120.400 0.089 0.000 2.316 73 K HA -0.019 4.333 4.320 0.054 0.000 0.289 73 K C -0.337 176.302 176.600 0.064 0.000 1.070 73 K CA -0.462 55.862 56.287 0.062 0.000 0.928 73 K CB 0.006 32.536 32.500 0.050 0.000 1.039 73 K HN 0.523 8.832 8.250 0.098 0.000 0.480 74 T N 2.731 117.322 114.554 0.060 0.000 2.837 74 T HA 0.309 4.707 4.350 0.079 0.000 0.285 74 T C 1.086 175.833 174.700 0.078 0.000 0.984 74 T CA -1.616 60.525 62.100 0.069 0.000 1.049 74 T CB 1.871 70.772 68.868 0.055 0.000 0.947 74 T HN 0.233 8.398 8.240 0.051 0.106 0.472 75 S N 2.811 118.575 115.700 0.108 0.000 2.537 75 S HA -0.264 4.284 4.470 0.131 0.000 0.240 75 S C 0.235 174.945 174.600 0.183 0.000 0.981 75 S CA 2.055 60.354 58.200 0.165 0.000 0.948 75 S CB -0.260 63.075 63.200 0.226 0.000 0.759 75 S HN 0.749 9.125 8.310 0.110 0.000 0.531 76 D N -2.355 118.103 120.400 0.097 0.000 2.123 76 D HA -0.182 4.467 4.640 0.015 0.000 0.196 76 D C 0.378 176.705 176.300 0.045 0.000 0.992 76 D CA 1.775 55.798 54.000 0.038 0.000 0.833 76 D CB 0.288 41.084 40.800 -0.005 0.000 0.954 76 D HN -0.294 8.061 8.370 0.085 0.066 0.455 77 G N -2.582 106.248 108.800 0.050 0.000 2.798 77 G HA2 -0.297 3.691 3.960 0.048 0.000 0.167 77 G HA3 -0.297 3.688 3.960 0.042 0.000 0.167 77 G C -1.864 173.052 174.900 0.028 0.000 1.082 77 G CA -0.385 44.740 45.100 0.042 0.000 0.905 77 G HN -0.325 7.840 8.290 0.058 0.160 0.514 78 R N -2.245 118.271 120.500 0.027 0.000 2.868 78 R HA 0.129 4.479 4.340 0.016 0.000 0.262 78 R C -2.646 173.667 176.300 0.022 0.000 1.163 78 R CA -1.756 54.355 56.100 0.018 0.000 1.105 78 R CB 2.283 32.588 30.300 0.007 0.000 1.270 78 R HN -0.303 7.988 8.270 0.035 0.000 0.437 79 N N 4.585 123.297 118.700 0.020 0.000 2.408 79 N HA 0.286 5.260 4.740 0.034 -0.213 0.257 79 N C -0.573 174.941 175.510 0.007 0.000 1.064 79 N CA -0.514 52.550 53.050 0.023 0.000 0.952 79 N CB 0.959 39.463 38.487 0.027 0.000 1.093 79 N HN 0.345 8.735 8.380 0.016 0.000 0.490 80 V N -2.650 117.265 119.914 0.001 0.000 2.638 80 V HA 0.367 4.465 4.120 -0.037 0.000 0.306 80 V C -1.395 174.648 176.094 -0.085 0.000 1.052 80 V CA -1.868 60.410 62.300 -0.035 0.000 0.885 80 V CB 2.702 34.505 31.823 -0.034 0.000 0.999 80 V HN 0.624 8.720 8.190 0.022 0.107 0.424 81 K N 5.821 126.150 120.400 -0.119 0.000 2.132 81 K HA 0.510 4.865 4.320 -0.200 -0.155 0.240 81 K C 0.238 176.615 176.600 -0.371 0.000 1.036 81 K CA -0.334 55.831 56.287 -0.202 0.000 0.888 81 K CB 1.447 33.865 32.500 -0.136 0.000 1.071 81 K HN 0.614 8.693 8.250 -0.103 0.109 0.502 82 S N -0.941 114.415 115.700 -0.573 0.000 2.536 82 S HA 0.259 4.662 4.470 -0.487 -0.224 0.246 82 S C -1.944 172.309 174.600 -0.580 0.000 1.077 82 S CA 0.093 57.831 58.200 -0.769 0.000 1.091 82 S CB 1.541 63.791 63.200 -1.584 0.000 1.148 82 S HN 0.383 8.388 8.310 -0.508 0.000 0.447 83 V N 7.595 127.325 119.914 -0.306 0.000 2.427 83 V HA -0.041 3.993 4.120 -0.143 0.000 0.268 83 V C -2.141 173.878 176.094 -0.125 0.000 1.046 83 V CA -0.899 61.301 62.300 -0.166 0.000 0.970 83 V CB 1.391 33.154 31.823 -0.100 0.000 1.001 83 V HN 0.367 8.396 8.190 -0.267 0.000 0.476 84 V N 10.203 130.082 119.914 -0.058 0.000 2.394 84 V HA 0.337 4.424 4.120 -0.054 0.000 0.282 84 V C -2.241 173.909 176.094 0.094 0.000 1.031 84 V CA -1.562 60.739 62.300 0.002 0.000 0.881 84 V CB 0.425 32.279 31.823 0.051 0.000 0.982 84 V HN -0.300 7.870 8.190 -0.034 0.000 0.451 85 E N 6.676 126.931 120.200 0.092 0.000 2.265 85 E HA 0.196 4.665 4.350 0.199 0.000 0.262 85 E C -2.015 174.660 176.600 0.126 0.000 0.889 85 E CA -2.021 54.457 56.400 0.131 0.000 0.789 85 E CB 3.468 33.216 29.700 0.079 0.000 1.221 85 E HN 0.254 8.640 8.360 0.044 0.000 0.414 86 K N 8.472 128.969 120.400 0.161 0.000 2.285 86 K HA -0.000 4.395 4.320 0.126 0.000 0.286 86 K C -1.277 175.342 176.600 0.032 0.000 1.072 86 K CA -0.383 55.955 56.287 0.084 0.000 0.913 86 K CB -0.139 32.332 32.500 -0.048 0.000 1.067 86 K HN 0.525 8.907 8.250 0.220 0.000 0.479 87 N N 7.132 125.864 118.700 0.054 0.000 2.349 87 N HA 0.006 4.842 4.740 0.021 -0.084 0.202 87 N C -0.100 175.413 175.510 0.005 0.000 1.041 87 N CA 1.167 54.234 53.050 0.030 0.000 0.970 87 N CB 1.308 39.818 38.487 0.038 0.000 1.173 87 N HN 0.762 9.198 8.380 0.094 0.000 0.493 88 S N -0.903 114.805 115.700 0.015 0.000 2.693 88 S HA 0.172 4.615 4.470 -0.046 0.000 0.276 88 S C 0.670 175.242 174.600 -0.046 0.000 1.192 88 S CA -1.480 56.704 58.200 -0.026 0.000 0.994 88 S CB 1.107 64.288 63.200 -0.031 0.000 1.012 88 S HN -0.599 7.739 8.310 0.047 0.000 0.550 89 E N 1.244 121.345 120.200 -0.165 0.000 2.510 89 E HA -0.115 3.947 4.350 -0.479 0.000 0.202 89 E C -0.866 175.274 176.600 -0.768 0.000 1.072 89 E CA 1.722 57.857 56.400 -0.442 0.000 0.883 89 E CB -0.320 29.169 29.700 -0.352 0.000 0.818 89 E HN 0.401 8.675 8.360 -0.143 0.000 0.548 90 S N -5.755 109.760 115.700 -0.309 0.000 2.711 90 S HA 0.087 4.466 4.470 -0.152 0.000 0.247 90 S C -1.175 173.506 174.600 0.136 0.000 1.079 90 S CA -1.022 57.110 58.200 -0.113 0.000 1.050 90 S CB 0.146 63.281 63.200 -0.109 0.000 0.885 90 S HN -0.573 7.488 8.310 -0.162 0.151 0.498 91 K N 1.594 122.148 120.400 0.257 0.000 2.739 91 K HA 0.236 4.671 4.320 0.192 0.000 0.288 91 K C -3.377 173.344 176.600 0.203 0.000 1.142 91 K CA 0.527 56.931 56.287 0.196 0.000 1.060 91 K CB 1.714 34.267 32.500 0.087 0.000 1.338 91 K HN -0.081 8.253 8.250 0.287 0.088 0.514 92 L N 7.804 129.110 121.223 0.139 0.000 2.372 92 L HA 0.712 5.266 4.340 0.073 -0.170 0.274 92 L C -2.317 174.524 176.870 -0.048 0.000 0.988 92 L CA -0.925 53.923 54.840 0.013 0.000 0.833 92 L CB 3.549 45.504 42.059 -0.174 0.000 1.236 92 L HN 0.816 9.139 8.230 0.154 0.000 0.410 93 T N 8.026 122.571 114.554 -0.015 0.000 3.471 93 T HA 0.193 4.522 4.350 -0.035 0.000 0.355 93 T C -1.151 173.515 174.700 -0.057 0.000 1.775 93 T CA -1.400 60.683 62.100 -0.028 0.000 1.305 93 T CB -0.515 68.350 68.868 -0.005 0.000 1.171 93 T HN 0.937 9.084 8.240 0.016 0.103 0.776 94 Q N 8.388 128.132 119.800 -0.094 0.000 2.815 94 Q HA 0.034 4.424 4.340 -0.143 -0.136 0.235 94 Q C -0.883 175.025 176.000 -0.154 0.000 1.354 94 Q CA -0.277 55.444 55.803 -0.137 0.000 0.953 94 Q CB -0.873 27.772 28.738 -0.155 0.000 1.613 94 Q HN -0.431 7.701 8.270 -0.102 0.077 0.572 95 T N 6.475 120.938 114.554 -0.151 0.000 2.727 95 T HA 0.132 4.427 4.350 -0.092 0.000 0.298 95 T C -0.827 173.775 174.700 -0.164 0.000 0.942 95 T CA 0.408 62.436 62.100 -0.121 0.000 0.997 95 T CB 0.688 69.506 68.868 -0.082 0.000 0.917 95 T HN 0.373 8.529 8.240 -0.139 0.000 0.487 96 Q N 8.048 127.765 119.800 -0.139 0.000 2.296 96 Q HA 0.097 4.457 4.340 -0.249 -0.169 0.263 96 Q C -0.989 174.940 176.000 -0.117 0.000 1.026 96 Q CA 0.125 55.834 55.803 -0.157 0.000 0.912 96 Q CB 0.482 29.161 28.738 -0.099 0.000 1.198 96 Q HN 0.472 8.685 8.270 -0.096 0.000 0.407 97 V N 8.017 127.850 119.914 -0.135 0.000 2.270 97 V HA 0.092 4.168 4.120 -0.074 0.000 0.263 97 V C -1.127 174.923 176.094 -0.074 0.000 1.066 97 V CA -1.031 61.213 62.300 -0.094 0.000 0.857 97 V CB -1.061 30.702 31.823 -0.099 0.000 1.099 97 V HN 0.745 8.676 8.190 -0.185 0.147 0.476 98 D N 8.616 128.984 120.400 -0.055 0.000 2.437 98 D HA 0.347 4.964 4.640 -0.039 0.000 0.259 98 D C -0.034 176.248 176.300 -0.029 0.000 1.118 98 D CA -1.421 52.556 54.000 -0.039 0.000 1.017 98 D CB 0.557 41.337 40.800 -0.033 0.000 1.120 98 D HN -0.477 7.860 8.370 -0.054 0.000 0.541 99 P HA -0.158 4.253 4.420 -0.016 0.000 0.223 99 P C -0.669 176.622 177.300 -0.015 0.000 1.144 99 P CA 2.032 65.122 63.100 -0.016 0.000 0.783 99 P CB -0.250 31.443 31.700 -0.010 0.000 0.771 100 K N -4.963 115.425 120.400 -0.018 0.000 2.323 100 K HA -0.008 4.303 4.320 -0.015 0.000 0.197 100 K C -0.912 175.676 176.600 -0.020 0.000 1.043 100 K CA -0.597 55.679 56.287 -0.018 0.000 0.997 100 K CB 0.659 33.147 32.500 -0.019 0.000 0.807 100 K HN -0.117 8.031 8.250 -0.021 0.089 0.497 101 N N -0.853 117.831 118.700 -0.026 0.000 2.695 101 N HA -0.297 4.486 4.740 -0.038 -0.066 0.281 101 N C -1.150 174.344 175.510 -0.027 0.000 1.648 101 N CA 1.143 54.176 53.050 -0.030 0.000 1.250 101 N CB -0.966 37.505 38.487 -0.027 0.000 0.876 101 N HN -0.175 8.043 8.380 -0.027 0.145 0.473 102 T N 5.186 119.721 114.554 -0.032 0.000 2.832 102 T HA -0.091 4.249 4.350 -0.016 0.000 0.296 102 T C -0.499 174.187 174.700 -0.024 0.000 0.968 102 T CA 0.902 62.988 62.100 -0.024 0.000 1.107 102 T CB 0.840 69.694 68.868 -0.024 0.000 0.916 102 T HN 0.431 8.646 8.240 -0.043 0.000 0.517 103 T N 7.272 121.818 114.554 -0.013 0.000 2.899 103 T HA -0.063 4.277 4.350 -0.017 0.000 0.295 103 T C 0.053 174.746 174.700 -0.012 0.000 1.033 103 T CA 0.691 62.784 62.100 -0.012 0.000 1.084 103 T CB 0.927 69.793 68.868 -0.004 0.000 0.979 103 T HN -0.217 8.019 8.240 -0.006 0.000 0.532 104 V N -0.338 119.567 119.914 -0.014 0.000 2.707 104 V HA -0.181 3.922 4.120 -0.028 0.000 0.291 104 V C 1.344 177.432 176.094 -0.009 0.000 1.002 104 V CA 0.685 62.975 62.300 -0.016 0.000 1.200 104 V CB -0.066 31.750 31.823 -0.012 0.000 0.854 104 V HN -0.080 8.102 8.190 -0.015 0.000 0.462 105 I N 1.761 122.321 120.570 -0.017 0.000 3.251 105 I HA -0.005 4.173 4.170 0.013 0.000 0.277 105 I C -0.664 175.453 176.117 -0.001 0.000 1.268 105 I CA -0.640 60.658 61.300 -0.003 0.000 1.449 105 I CB 0.242 38.238 38.000 -0.006 0.000 1.083 105 I HN 0.141 8.332 8.210 -0.032 0.000 0.464 106 V N -4.647 115.261 119.914 -0.010 0.000 5.580 106 V HA -0.507 3.750 4.120 -0.009 -0.143 0.301 106 V C -1.263 174.838 176.094 0.012 0.000 0.703 106 V CA 0.767 63.068 62.300 0.002 0.000 1.110 106 V CB -1.805 30.029 31.823 0.018 0.000 1.297 106 V HN -0.381 7.685 8.190 -0.011 0.117 0.440 107 R N 4.668 125.147 120.500 -0.035 0.000 2.220 107 R HA 0.210 4.596 4.340 0.076 0.000 0.340 107 R C -1.049 175.301 176.300 0.083 0.000 1.076 107 R CA -0.902 55.184 56.100 -0.024 0.000 0.920 107 R CB 0.162 30.335 30.300 -0.211 0.000 1.062 107 R HN 0.488 8.603 8.270 -0.076 0.109 0.469 108 E N 4.802 125.132 120.200 0.216 0.000 2.450 108 E HA 0.302 4.900 4.350 0.374 -0.024 0.248 108 E C -2.178 174.580 176.600 0.263 0.000 0.930 108 E CA -1.761 54.800 56.400 0.269 0.000 0.854 108 E CB 3.486 33.257 29.700 0.118 0.000 1.355 108 E HN -0.191 8.272 8.360 0.171 0.000 0.402 109 V N -0.657 119.318 119.914 0.101 0.000 2.697 109 V HA 0.173 4.432 4.120 -0.086 -0.191 0.296 109 V C -2.023 174.033 176.094 -0.063 0.000 1.140 109 V CA -1.447 60.826 62.300 -0.044 0.000 0.921 109 V CB 2.026 33.781 31.823 -0.113 0.000 1.036 109 V HN 0.008 8.245 8.190 0.079 0.000 0.438 110 D N 10.102 130.463 120.400 -0.065 0.000 3.071 110 D HA 0.135 4.744 4.640 -0.052 0.000 0.259 110 D C -0.681 175.582 176.300 -0.063 0.000 1.331 110 D CA -0.832 53.135 54.000 -0.055 0.000 0.861 110 D CB -0.257 40.519 40.800 -0.040 0.000 1.059 110 D HN 0.375 8.702 8.370 -0.073 0.000 0.486 111 G N -1.276 107.477 108.800 -0.078 0.000 2.898 111 G HA2 -0.444 3.470 3.960 -0.076 0.000 0.267 111 G HA3 -0.444 3.480 3.960 -0.059 0.000 0.267 111 G C -0.466 174.387 174.900 -0.078 0.000 1.061 111 G CA -0.012 45.045 45.100 -0.073 0.000 1.230 111 G HN -0.332 7.817 8.290 -0.092 0.086 0.569 112 D N -0.445 119.895 120.400 -0.100 0.000 2.740 112 D HA -0.461 4.085 4.640 -0.158 0.000 0.231 112 D C -1.197 175.034 176.300 -0.114 0.000 1.194 112 D CA 1.676 55.606 54.000 -0.115 0.000 0.673 112 D CB -0.303 40.447 40.800 -0.083 0.000 0.995 112 D HN 0.129 8.433 8.370 -0.109 0.000 0.411 113 T N -1.885 112.586 114.554 -0.138 0.000 3.337 113 T HA 0.286 4.759 4.350 -0.105 -0.186 0.321 113 T C -0.924 173.682 174.700 -0.158 0.000 0.852 113 T CA -1.828 60.204 62.100 -0.114 0.000 1.242 113 T CB 0.609 69.436 68.868 -0.068 0.000 0.979 113 T HN -0.349 7.798 8.240 -0.156 0.000 0.508 114 M N 7.499 126.930 119.600 -0.283 0.000 3.436 114 M HA 0.078 4.391 4.480 -0.431 -0.091 0.240 114 M C -1.249 174.914 176.300 -0.228 0.000 1.469 114 M CA -2.453 52.513 55.300 -0.557 0.000 1.622 114 M CB -2.976 28.659 32.600 -1.609 0.000 1.098 114 M HN 0.131 8.171 8.290 -0.288 0.077 0.568 115 K N 1.414 121.787 120.400 -0.045 0.000 2.250 115 K HA 0.252 4.843 4.320 0.088 -0.218 0.285 115 K C 0.348 177.011 176.600 0.106 0.000 1.097 115 K CA -1.186 55.131 56.287 0.050 0.000 0.913 115 K CB -0.374 32.130 32.500 0.006 0.000 1.179 115 K HN -0.202 7.945 8.250 -0.080 0.056 0.462 116 T N 7.726 122.388 114.554 0.180 0.000 2.811 116 T HA 0.393 5.016 4.350 0.117 -0.203 0.309 116 T C -0.114 174.636 174.700 0.083 0.000 1.005 116 T CA -1.517 60.672 62.100 0.148 0.000 0.955 116 T CB 0.771 69.753 68.868 0.190 0.000 0.970 116 T HN 0.667 8.942 8.240 0.229 0.102 0.496 117 T N 12.000 126.587 114.554 0.055 0.000 3.185 117 T HA 0.058 4.556 4.350 0.033 -0.128 0.287 117 T C -1.304 173.421 174.700 0.042 0.000 1.051 117 T CA 0.751 62.873 62.100 0.036 0.000 1.051 117 T CB -0.800 68.080 68.868 0.021 0.000 1.034 117 T HN 0.210 8.484 8.240 0.056 0.000 0.685 118 V N 7.836 127.788 119.914 0.063 0.000 2.353 118 V HA 0.114 4.267 4.120 0.055 0.000 0.264 118 V C -1.654 174.486 176.094 0.076 0.000 1.049 118 V CA -1.299 61.048 62.300 0.079 0.000 0.896 118 V CB 0.601 32.498 31.823 0.124 0.000 1.025 118 V HN 0.613 8.762 8.190 0.067 0.082 0.475 119 T N 9.138 123.720 114.554 0.047 0.000 2.940 119 T HA 0.312 4.760 4.350 0.044 -0.072 0.288 119 T C -2.315 172.400 174.700 0.024 0.000 1.033 119 T CA -2.276 59.845 62.100 0.035 0.000 1.033 119 T CB 1.937 70.819 68.868 0.023 0.000 1.079 119 T HN -0.098 8.163 8.240 0.035 0.000 0.496 120 V N 4.428 124.353 119.914 0.018 0.000 2.558 120 V HA 0.185 4.389 4.120 0.002 -0.082 0.261 120 V C 0.404 176.499 176.094 0.003 0.000 0.958 120 V CA -0.945 61.359 62.300 0.006 0.000 0.852 120 V CB -0.540 31.284 31.823 0.003 0.000 1.067 120 V HN 0.338 8.540 8.190 0.021 0.000 0.468 121 G N 10.239 119.040 108.800 0.002 0.000 3.163 121 G HA2 -0.369 3.591 3.960 0.000 0.000 0.227 121 G HA3 -0.369 3.591 3.960 0.000 0.000 0.227 121 G C -0.671 174.232 174.900 0.005 0.000 1.300 121 G CA 2.161 47.262 45.100 0.002 0.000 0.867 121 G HN 0.452 8.742 8.290 0.000 0.000 0.533 122 D N -0.902 119.503 120.400 0.008 0.000 2.640 122 D HA 0.064 4.710 4.640 0.009 0.000 0.282 122 D C -0.128 176.181 176.300 0.015 0.000 1.558 122 D CA -0.076 53.929 54.000 0.010 0.000 0.820 122 D CB 1.450 42.254 40.800 0.007 0.000 1.243 122 D HN -0.207 8.038 8.370 0.007 0.129 0.456 123 V N -0.351 119.575 119.914 0.020 0.000 3.054 123 V HA 0.162 4.300 4.120 0.030 0.000 0.227 123 V C -0.245 175.875 176.094 0.042 0.000 1.252 123 V CA -0.235 62.084 62.300 0.031 0.000 1.279 123 V CB 1.915 33.755 31.823 0.029 0.000 1.118 123 V HN -0.736 7.465 8.190 0.019 0.000 0.504 124 T N 0.580 115.160 114.554 0.043 0.000 2.851 124 T HA -0.460 4.006 4.350 0.042 -0.090 0.470 124 T C -1.352 173.385 174.700 0.062 0.000 0.782 124 T CA 0.875 63.000 62.100 0.041 0.000 2.467 124 T CB -0.811 68.068 68.868 0.017 0.000 1.668 124 T HN -0.526 7.736 8.240 0.036 0.000 0.572 125 A N 5.713 128.591 122.820 0.096 0.000 2.478 125 A HA 0.334 4.746 4.320 0.153 0.000 0.327 125 A C -1.667 175.967 177.584 0.084 0.000 1.431 125 A CA -1.532 50.588 52.037 0.139 0.000 1.014 125 A CB 0.771 19.918 19.000 0.245 0.000 1.143 125 A HN 0.845 8.914 8.150 0.096 0.138 0.532 126 I N 6.227 126.822 120.570 0.042 0.000 2.472 126 I HA -0.093 4.077 4.170 0.000 0.000 0.305 126 I C -1.624 174.496 176.117 0.005 0.000 1.196 126 I CA -0.820 60.474 61.300 -0.009 0.000 1.613 126 I CB -0.278 37.655 38.000 -0.112 0.000 1.501 126 I HN -0.001 8.228 8.210 0.031 0.000 0.754 127 R N 8.210 128.709 120.500 -0.002 0.000 2.272 127 R HA -0.007 4.254 4.340 -0.132 0.000 0.334 127 R C -0.828 175.464 176.300 -0.012 0.000 1.117 127 R CA -0.728 55.325 56.100 -0.078 0.000 0.966 127 R CB -0.296 29.916 30.300 -0.148 0.000 1.049 127 R HN -0.377 7.869 8.270 0.017 0.034 0.477 128 N N 2.680 121.334 118.700 -0.076 0.000 2.514 128 N HA -0.000 4.750 4.740 0.016 0.000 0.277 128 N C -1.566 173.885 175.510 -0.100 0.000 1.126 128 N CA -0.280 52.745 53.050 -0.041 0.000 0.978 128 N CB 1.974 40.438 38.487 -0.038 0.000 1.106 128 N HN -0.124 8.195 8.380 -0.102 0.000 0.461 129 Y N 1.437 121.677 120.300 -0.100 0.000 2.562 129 Y HA 0.131 4.862 4.550 -0.036 -0.203 0.345 129 Y C -1.037 174.755 175.900 -0.179 0.000 1.045 129 Y CA -0.724 57.315 58.100 -0.102 0.000 1.028 129 Y CB 4.831 43.241 38.460 -0.084 0.000 1.297 129 Y HN 0.118 8.432 8.280 0.056 0.000 0.463 130 K N 0.854 121.304 120.400 0.083 0.000 2.274 130 K HA 0.468 4.740 4.320 -0.081 0.000 0.262 130 K C -1.123 175.442 176.600 -0.058 0.000 0.961 130 K CA -1.622 54.652 56.287 -0.021 0.000 0.833 130 K CB 2.648 35.160 32.500 0.019 0.000 1.102 130 K HN 0.685 8.956 8.250 0.215 0.108 0.436 131 R N 6.348 126.758 120.500 -0.150 0.000 2.316 131 R HA -0.019 4.240 4.340 -0.135 0.000 0.314 131 R C -0.838 175.474 176.300 0.020 0.000 1.069 131 R CA 0.321 56.353 56.100 -0.113 0.000 0.959 131 R CB 0.407 30.612 30.300 -0.157 0.000 0.987 131 R HN 0.320 8.864 8.270 -0.157 -0.368 0.446 132 L N 6.526 127.808 121.223 0.098 0.000 2.362 132 L HA 0.453 4.831 4.340 0.063 0.000 0.275 132 L C -1.268 175.665 176.870 0.105 0.000 0.998 132 L CA -1.009 53.887 54.840 0.093 0.000 0.820 132 L CB 2.735 44.857 42.059 0.104 0.000 1.270 132 L HN 0.759 9.086 8.230 0.162 0.000 0.415 133 S N 0.000 115.745 115.700 0.075 0.000 2.498 133 S HA 0.000 4.521 4.470 0.085 0.000 0.327 133 S CA 0.000 58.241 58.200 0.068 0.000 1.107 133 S CB 0.000 63.232 63.200 0.053 0.000 0.593 133 S HN 0.000 8.346 8.310 0.059 0.000 0.517