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 2kkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKRFLLISDS HVPVRMASLP DEILNSLKEY DGVIGLGDYV DLDTVILLEK DATA SEQUENCE FSKEFYGVHG NMDYPDVKEH LPFSKVLLVE GVTIGMCHGW GAPWDLKDRL DATA SEQUENCE LKVFNEKPQV ILFGHTHEPE DTVKAGVRFL NPGSLAEGSY AVLELDGGEV DATA SEQUENCE RFELKTL 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 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 1 V C 0.000 176.063 176.094 -0.051 0.000 1.182 1 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 2 K N 6.654 127.020 120.400 -0.057 0.000 2.118 2 K HA 0.218 4.564 4.320 -0.132 -0.106 0.264 2 K C -1.286 175.235 176.600 -0.132 0.000 1.000 2 K CA -0.509 55.704 56.287 -0.123 0.000 0.929 2 K CB 1.721 34.130 32.500 -0.151 0.000 1.021 2 K HN 0.276 8.508 8.250 -0.031 0.000 0.463 3 R N 0.127 120.508 120.500 -0.198 0.000 2.548 3 R HA 0.793 5.331 4.340 0.019 -0.186 0.280 3 R C -1.811 174.472 176.300 -0.029 0.000 1.061 3 R CA -1.130 54.943 56.100 -0.046 0.000 0.915 3 R CB 2.745 33.072 30.300 0.045 0.000 1.210 3 R HN -0.082 8.290 8.270 -0.254 -0.254 0.442 4 F N 1.621 121.714 119.950 0.239 0.000 2.415 4 F HA 0.722 5.671 4.527 0.237 -0.280 0.348 4 F C -0.666 175.188 175.800 0.089 0.000 1.119 4 F CA -1.680 56.444 58.000 0.205 0.000 1.069 4 F CB 2.172 41.281 39.000 0.181 0.000 1.124 4 F HN 0.961 9.355 8.300 0.342 0.112 0.472 5 L N 5.647 126.898 121.223 0.046 0.000 2.268 5 L HA 0.348 4.473 4.340 -0.358 0.000 0.289 5 L C -1.870 174.962 176.870 -0.063 0.000 1.064 5 L CA -0.942 53.682 54.840 -0.361 0.000 0.824 5 L CB 0.971 42.388 42.059 -1.070 0.000 1.202 5 L HN 0.592 8.899 8.230 0.129 0.000 0.433 6 L N 9.694 130.924 121.223 0.012 0.000 2.260 6 L HA 0.601 5.212 4.340 0.107 -0.207 0.289 6 L C -1.764 175.160 176.870 0.090 0.000 1.057 6 L CA -1.650 53.240 54.840 0.084 0.000 0.811 6 L CB 1.905 44.043 42.059 0.132 0.000 1.184 6 L HN 1.002 9.226 8.230 -0.010 0.000 0.429 7 I N 1.428 122.055 120.570 0.095 0.000 2.312 7 I HA 0.457 4.763 4.170 0.226 0.000 0.290 7 I C -0.369 175.768 176.117 0.033 0.000 1.008 7 I CA -1.276 60.095 61.300 0.119 0.000 1.226 7 I CB 0.315 38.383 38.000 0.114 0.000 1.371 7 I HN 0.562 8.824 8.210 0.086 0.000 0.468 8 S N 8.022 123.703 115.700 -0.032 0.000 2.378 8 S HA -0.343 4.142 4.470 0.025 0.000 0.221 8 S C -0.650 173.940 174.600 -0.017 0.000 1.037 8 S CA 3.397 61.575 58.200 -0.036 0.000 1.069 8 S CB 0.347 63.476 63.200 -0.118 0.000 1.006 8 S HN 0.711 8.972 8.310 -0.082 0.000 0.423 9 D N -1.968 118.361 120.400 -0.118 0.000 2.470 9 D HA 0.159 4.741 4.640 -0.097 0.000 0.233 9 D C -2.212 173.854 176.300 -0.390 0.000 1.372 9 D CA -0.602 53.310 54.000 -0.147 0.000 0.994 9 D CB 2.196 42.983 40.800 -0.021 0.000 1.377 9 D HN -0.137 8.117 8.370 -0.194 0.000 0.586 10 S N 3.784 119.248 115.700 -0.394 0.000 2.454 10 S HA 0.200 4.390 4.470 -0.466 0.000 0.306 10 S C -1.562 172.808 174.600 -0.385 0.000 1.100 10 S CA -0.616 57.312 58.200 -0.453 0.000 1.087 10 S CB 2.502 65.418 63.200 -0.474 0.000 1.019 10 S HN 0.019 8.036 8.310 -0.306 0.110 0.480 11 H N 4.794 123.748 119.070 -0.193 0.000 2.716 11 H HA 0.266 4.750 4.556 -0.120 0.000 0.260 11 H C -1.787 173.473 175.328 -0.114 0.000 1.280 11 H CA -1.011 54.961 56.048 -0.125 0.000 1.506 11 H CB 0.806 30.528 29.762 -0.066 0.000 1.514 11 H HN 0.564 8.630 8.280 -0.357 0.000 0.502 12 V N 2.514 122.401 119.914 -0.045 0.000 2.531 12 V HA 0.275 4.407 4.120 0.020 0.000 0.301 12 V C -2.032 174.118 176.094 0.094 0.000 1.034 12 V CA -3.979 58.313 62.300 -0.013 0.000 0.865 12 V CB 2.435 34.192 31.823 -0.111 0.000 0.995 12 V HN -0.259 7.879 8.190 -0.086 0.000 0.424 13 P HA -0.026 4.430 4.420 0.061 0.000 0.216 13 P C 0.066 177.414 177.300 0.080 0.000 1.156 13 P CA 1.530 64.677 63.100 0.079 0.000 0.855 13 P CB 0.566 32.311 31.700 0.074 0.000 0.786 14 V N -3.576 116.401 119.914 0.105 0.000 0.676 14 V HA -0.454 3.723 4.120 0.095 0.000 0.092 14 V C 0.982 177.107 176.094 0.052 0.000 1.006 14 V CA 2.924 65.274 62.300 0.083 0.000 3.145 14 V CB -1.472 30.392 31.823 0.067 0.000 0.316 14 V HN 0.127 8.399 8.190 0.136 0.000 0.284 15 R N -0.724 119.804 120.500 0.046 0.000 2.534 15 R HA 0.215 4.572 4.340 0.029 0.000 0.438 15 R C -0.811 175.509 176.300 0.032 0.000 0.913 15 R CA 0.113 56.231 56.100 0.031 0.000 1.130 15 R CB 1.014 31.323 30.300 0.014 0.000 1.611 15 R HN -0.072 8.236 8.270 0.062 0.000 0.571 16 M N -0.728 118.896 119.600 0.040 0.000 3.192 16 M HA 0.217 4.706 4.480 0.015 0.000 0.213 16 M C -0.775 175.532 176.300 0.012 0.000 1.723 16 M CA 1.473 56.786 55.300 0.022 0.000 1.408 16 M CB 2.512 35.124 32.600 0.019 0.000 1.067 16 M HN 0.300 8.620 8.290 0.050 0.000 0.595 17 A N -2.229 120.598 122.820 0.012 0.000 4.115 17 A HA -0.394 3.939 4.320 0.022 0.000 0.268 17 A C 0.615 178.204 177.584 0.008 0.000 0.917 17 A CA 2.051 54.098 52.037 0.017 0.000 1.090 17 A CB -1.854 17.162 19.000 0.026 0.000 1.067 17 A HN -0.166 7.992 8.150 0.013 0.000 0.828 18 S N -0.511 115.187 115.700 -0.004 0.000 3.811 18 S HA -0.017 4.455 4.470 0.003 0.000 0.205 18 S C -1.658 172.939 174.600 -0.005 0.000 1.445 18 S CA 0.244 58.441 58.200 -0.004 0.000 1.097 18 S CB -1.488 61.706 63.200 -0.010 0.000 1.350 18 S HN 0.028 8.184 8.310 -0.008 0.149 0.471 19 L N 2.917 124.143 121.223 0.005 0.000 2.280 19 L HA 0.486 4.846 4.340 0.034 0.000 0.287 19 L C -2.107 174.785 176.870 0.036 0.000 1.023 19 L CA -3.614 51.240 54.840 0.023 0.000 0.819 19 L CB 2.757 44.816 42.059 -0.001 0.000 1.212 19 L HN -0.608 7.544 8.230 0.010 0.084 0.420 20 P HA 0.092 4.515 4.420 0.005 0.000 0.264 20 P C -0.318 176.965 177.300 -0.027 0.000 1.229 20 P CA -0.330 62.776 63.100 0.010 0.000 0.780 20 P CB 0.377 32.087 31.700 0.017 0.000 0.808 21 D N 4.412 124.791 120.400 -0.034 0.000 2.371 21 D HA -0.308 4.284 4.640 -0.081 0.000 0.221 21 D C 1.027 177.268 176.300 -0.098 0.000 0.986 21 D CA 1.835 55.790 54.000 -0.075 0.000 0.899 21 D CB -0.192 40.564 40.800 -0.074 0.000 0.902 21 D HN 0.412 8.771 8.370 -0.020 0.000 0.530 22 E N -0.327 119.829 120.200 -0.073 0.000 2.085 22 E HA -0.321 4.006 4.350 -0.039 0.000 0.194 22 E C 1.947 178.495 176.600 -0.087 0.000 0.994 22 E CA 2.403 58.766 56.400 -0.063 0.000 0.801 22 E CB -0.523 29.146 29.700 -0.051 0.000 0.743 22 E HN 0.251 8.495 8.360 -0.058 0.081 0.453 23 I N -1.429 119.047 120.570 -0.157 0.000 2.353 23 I HA -0.274 3.819 4.170 -0.129 0.000 0.248 23 I C 1.784 177.810 176.117 -0.152 0.000 1.119 23 I CA 2.482 63.660 61.300 -0.202 0.000 1.417 23 I CB 0.131 37.849 38.000 -0.470 0.000 1.078 23 I HN -0.850 7.245 8.210 -0.176 0.009 0.421 24 L N 0.507 121.617 121.223 -0.188 0.000 2.131 24 L HA -0.341 3.855 4.340 -0.239 0.000 0.210 24 L C 1.597 178.303 176.870 -0.272 0.000 1.092 24 L CA 2.891 57.560 54.840 -0.284 0.000 0.759 24 L CB -0.245 41.568 42.059 -0.409 0.000 0.903 24 L HN -0.189 7.854 8.230 -0.184 0.077 0.435 25 N N -2.130 116.498 118.700 -0.119 0.000 2.457 25 N HA -0.125 4.795 4.740 0.300 0.000 0.180 25 N C 1.639 177.238 175.510 0.149 0.000 1.050 25 N CA 2.324 55.436 53.050 0.103 0.000 0.906 25 N CB -0.341 38.196 38.487 0.084 0.000 0.968 25 N HN -0.027 8.151 8.380 -0.123 0.128 0.445 26 S N -0.056 115.703 115.700 0.097 0.000 2.634 26 S HA 0.120 4.646 4.470 0.094 0.000 0.221 26 S C 0.324 175.072 174.600 0.247 0.000 0.952 26 S CA 0.201 58.482 58.200 0.136 0.000 0.930 26 S CB -0.413 62.869 63.200 0.138 0.000 0.780 26 S HN -0.436 7.706 8.310 0.037 0.190 0.498 27 L N 0.988 122.356 121.223 0.241 0.000 2.353 27 L HA -0.285 4.306 4.340 0.419 0.000 0.220 27 L C 1.540 178.536 176.870 0.210 0.000 1.133 27 L CA 2.333 57.341 54.840 0.280 0.000 0.798 27 L CB -1.125 41.062 42.059 0.214 0.000 0.922 27 L HN -0.769 7.500 8.230 0.201 0.082 0.445 28 K N -1.952 118.530 120.400 0.136 0.000 2.113 28 K HA -0.278 4.069 4.320 0.045 0.000 0.208 28 K C 1.031 177.621 176.600 -0.016 0.000 1.047 28 K CA 2.742 59.058 56.287 0.048 0.000 0.928 28 K CB -0.279 32.234 32.500 0.021 0.000 0.716 28 K HN -0.484 7.818 8.250 0.160 0.043 0.446 29 E N -5.079 115.070 120.200 -0.085 0.000 2.479 29 E HA -0.002 4.232 4.350 -0.193 0.000 0.193 29 E C -0.260 176.073 176.600 -0.446 0.000 1.049 29 E CA -0.356 55.877 56.400 -0.279 0.000 0.870 29 E CB 0.740 30.207 29.700 -0.389 0.000 0.944 29 E HN -0.592 7.611 8.360 -0.025 0.143 0.492 30 Y N -0.065 120.221 120.300 -0.024 0.000 2.388 30 Y HA 0.071 4.579 4.550 -0.070 0.000 0.328 30 Y C -0.676 175.195 175.900 -0.049 0.000 0.963 30 Y CA -0.991 57.086 58.100 -0.039 0.000 1.240 30 Y CB 0.716 39.176 38.460 -0.000 0.000 1.118 30 Y HN -0.507 7.611 8.280 0.082 0.212 0.484 31 D N 0.469 120.869 120.400 0.001 0.000 2.363 31 D HA -0.136 4.503 4.640 -0.001 0.000 0.226 31 D C -0.580 175.698 176.300 -0.037 0.000 1.020 31 D CA 0.412 54.388 54.000 -0.039 0.000 0.892 31 D CB 0.516 41.259 40.800 -0.095 0.000 0.900 31 D HN 0.067 8.398 8.370 -0.065 0.000 0.531 32 G N -2.888 105.919 108.800 0.012 0.000 2.267 32 G HA2 0.251 4.418 3.960 0.105 0.000 0.285 32 G HA3 0.251 4.410 3.960 0.332 0.000 0.285 32 G C -2.709 172.410 174.900 0.365 0.000 1.323 32 G CA 0.064 45.287 45.100 0.205 0.000 1.306 32 G HN -0.872 7.351 8.290 0.067 0.108 0.617 33 V N 7.151 127.213 119.914 0.245 0.000 2.394 33 V HA 0.199 4.525 4.120 0.163 -0.108 0.282 33 V C -1.379 174.882 176.094 0.280 0.000 1.031 33 V CA -0.772 61.655 62.300 0.211 0.000 0.881 33 V CB 1.793 33.693 31.823 0.128 0.000 0.982 33 V HN -0.020 8.260 8.190 0.151 0.000 0.451 34 I N 7.296 128.020 120.570 0.257 0.000 2.339 34 I HA 0.649 5.262 4.170 0.327 -0.246 0.290 34 I C -0.834 175.392 176.117 0.180 0.000 0.994 34 I CA -1.623 59.830 61.300 0.255 0.000 1.191 34 I CB 1.908 40.034 38.000 0.209 0.000 1.343 34 I HN 1.063 9.264 8.210 0.199 0.128 0.458 35 G N 6.037 114.957 108.800 0.200 0.000 2.603 35 G HA2 0.576 4.589 3.960 0.088 0.000 0.324 35 G HA3 0.576 4.615 3.960 0.132 0.000 0.324 35 G C -0.965 173.989 174.900 0.090 0.000 1.178 35 G CA -0.824 44.352 45.100 0.127 0.000 1.023 35 G HN 0.688 9.032 8.290 0.269 0.108 0.482 36 L N 4.487 125.744 121.223 0.056 0.000 2.249 36 L HA 0.231 4.598 4.340 0.046 0.000 0.207 36 L C -0.369 176.396 176.870 -0.175 0.000 1.090 36 L CA 0.316 55.178 54.840 0.036 0.000 0.802 36 L CB 0.925 43.072 42.059 0.148 0.000 0.947 36 L HN -0.358 7.912 8.230 0.066 0.000 0.453 37 G N -3.869 104.837 108.800 -0.157 0.000 2.422 37 G HA2 0.186 3.856 3.960 -0.483 0.000 0.317 37 G HA3 0.186 4.011 3.960 -0.246 -0.014 0.317 37 G C -2.384 172.394 174.900 -0.203 0.000 1.210 37 G CA -1.204 43.728 45.100 -0.280 0.000 0.930 37 G HN -0.714 7.538 8.290 -0.064 0.000 0.468 38 D N 2.884 123.166 120.400 -0.197 0.000 2.332 38 D HA -0.027 4.611 4.640 -0.003 0.000 0.252 38 D C -1.269 174.984 176.300 -0.079 0.000 1.050 38 D CA -1.188 52.778 54.000 -0.056 0.000 0.970 38 D CB 2.688 43.524 40.800 0.060 0.000 1.141 38 D HN 0.095 8.301 8.370 -0.274 0.000 0.485 39 Y N -3.328 116.958 120.300 -0.024 0.000 2.336 39 Y HA -0.113 4.441 4.550 0.007 0.000 0.335 39 Y C 0.769 176.699 175.900 0.051 0.000 1.046 39 Y CA 0.627 58.722 58.100 -0.010 0.000 1.198 39 Y CB 0.593 39.009 38.460 -0.073 0.000 1.182 39 Y HN -0.037 8.418 8.280 0.292 0.000 0.502 40 V N -3.153 116.888 119.914 0.212 0.000 3.461 40 V HA 0.057 4.376 4.120 0.332 0.000 0.267 40 V C -0.301 175.853 176.094 0.101 0.000 1.186 40 V CA 0.335 62.800 62.300 0.274 0.000 1.154 40 V CB 0.690 32.749 31.823 0.394 0.000 0.802 40 V HN 0.041 8.337 8.190 0.177 0.000 0.474 41 D N 0.749 121.172 120.400 0.038 0.000 2.277 41 D HA 0.060 4.554 4.640 -0.244 0.000 0.249 41 D C -0.266 175.986 176.300 -0.080 0.000 1.134 41 D CA 0.184 54.128 54.000 -0.092 0.000 0.863 41 D CB 1.102 41.871 40.800 -0.051 0.000 1.143 41 D HN -0.720 7.674 8.370 0.124 0.050 0.458 42 L N 4.978 126.125 121.223 -0.127 0.000 2.083 42 L HA -0.364 3.902 4.340 -0.123 0.000 0.209 42 L C 0.629 177.428 176.870 -0.118 0.000 1.083 42 L CA 3.376 58.148 54.840 -0.115 0.000 0.752 42 L CB 0.006 42.016 42.059 -0.082 0.000 0.899 42 L HN 0.536 8.650 8.230 -0.194 0.000 0.433 43 D N -2.570 117.776 120.400 -0.091 0.000 2.123 43 D HA -0.231 4.375 4.640 -0.058 0.000 0.196 43 D C 2.037 178.287 176.300 -0.083 0.000 0.992 43 D CA 4.159 58.117 54.000 -0.071 0.000 0.833 43 D CB -0.855 39.911 40.800 -0.056 0.000 0.954 43 D HN 0.204 8.506 8.370 -0.097 0.009 0.455 44 T N 0.857 115.353 114.554 -0.096 0.000 2.951 44 T HA -0.209 4.050 4.350 -0.151 0.000 0.268 44 T C 1.423 176.003 174.700 -0.200 0.000 1.073 44 T CA 3.614 65.623 62.100 -0.152 0.000 1.134 44 T CB -0.472 68.309 68.868 -0.144 0.000 0.884 44 T HN -0.205 7.889 8.240 -0.080 0.097 0.479 45 V N 2.516 122.335 119.914 -0.159 0.000 2.343 45 V HA -0.463 3.515 4.120 -0.236 0.000 0.247 45 V C 1.426 177.429 176.094 -0.151 0.000 1.051 45 V CA 4.679 66.861 62.300 -0.196 0.000 1.036 45 V CB -0.504 31.173 31.823 -0.243 0.000 0.654 45 V HN -0.285 7.700 8.190 -0.128 0.129 0.451 46 I N -1.118 119.386 120.570 -0.110 0.000 2.315 46 I HA -0.368 3.839 4.170 0.062 0.000 0.248 46 I C 2.063 178.182 176.117 0.005 0.000 1.117 46 I CA 2.957 64.252 61.300 -0.009 0.000 1.404 46 I CB -0.282 37.718 38.000 -0.001 0.000 1.071 46 I HN -0.666 7.461 8.210 -0.137 0.000 0.419 47 L N -0.253 120.947 121.223 -0.038 0.000 2.131 47 L HA -0.354 4.021 4.340 0.058 0.000 0.210 47 L C 1.413 178.312 176.870 0.049 0.000 1.092 47 L CA 3.572 58.424 54.840 0.021 0.000 0.759 47 L CB -0.181 41.871 42.059 -0.011 0.000 0.903 47 L HN -0.556 7.542 8.230 -0.074 0.088 0.435 48 L N -1.348 119.781 121.223 -0.156 0.000 2.046 48 L HA -0.490 3.706 4.340 -0.240 0.000 0.208 48 L C 2.142 178.968 176.870 -0.074 0.000 1.077 48 L CA 3.389 58.056 54.840 -0.288 0.000 0.747 48 L CB -0.644 40.987 42.059 -0.713 0.000 0.896 48 L HN 0.258 8.141 8.230 -0.215 0.218 0.432 49 E N -1.269 118.993 120.200 0.103 0.000 2.409 49 E HA -0.307 4.369 4.350 0.544 0.000 0.198 49 E C 1.607 178.308 176.600 0.168 0.000 1.024 49 E CA 2.474 59.081 56.400 0.344 0.000 0.861 49 E CB -0.318 29.625 29.700 0.406 0.000 0.788 49 E HN -0.315 7.994 8.360 0.045 0.078 0.521 50 K N -0.271 120.192 120.400 0.105 0.000 2.099 50 K HA -0.172 4.151 4.320 0.005 0.000 0.203 50 K C 2.341 178.925 176.600 -0.026 0.000 1.047 50 K CA 2.981 59.278 56.287 0.017 0.000 0.963 50 K CB -0.064 32.416 32.500 -0.033 0.000 0.759 50 K HN -0.598 7.590 8.250 0.104 0.124 0.451 51 F N -1.427 118.498 119.950 -0.042 0.000 2.060 51 F HA -0.393 4.115 4.527 -0.032 0.000 0.295 51 F C 2.379 178.178 175.800 -0.001 0.000 1.120 51 F CA 4.279 62.257 58.000 -0.038 0.000 1.205 51 F CB 0.215 39.169 39.000 -0.077 0.000 0.986 51 F HN 0.205 8.709 8.300 0.340 0.000 0.470 52 S N -3.626 112.203 115.700 0.216 0.000 2.395 52 S HA -0.230 4.341 4.470 0.168 0.000 0.225 52 S C 0.560 175.238 174.600 0.131 0.000 1.027 52 S CA 2.680 60.982 58.200 0.170 0.000 0.965 52 S CB 0.946 64.255 63.200 0.181 0.000 0.812 52 S HN -0.149 8.292 8.310 0.218 0.000 0.482 53 K N -4.788 115.696 120.400 0.140 0.000 3.472 53 K HA -0.327 4.308 4.320 0.099 -0.256 0.315 53 K C -1.311 175.331 176.600 0.071 0.000 1.320 53 K CA 1.375 57.717 56.287 0.092 0.000 0.962 53 K CB -1.574 30.952 32.500 0.043 0.000 1.251 53 K HN -0.427 7.839 8.250 0.174 0.089 0.443 54 E N -2.097 118.162 120.200 0.097 0.000 3.397 54 E HA 0.061 4.336 4.350 -0.124 0.000 0.380 54 E C -2.744 173.814 176.600 -0.070 0.000 0.989 54 E CA -0.381 55.987 56.400 -0.052 0.000 0.783 54 E CB 1.815 31.462 29.700 -0.087 0.000 1.334 54 E HN -0.709 7.658 8.360 0.179 0.101 0.457 55 F N 2.117 121.905 119.950 -0.269 0.000 2.599 55 F HA 0.800 5.242 4.527 -0.306 -0.098 0.311 55 F C -2.145 173.452 175.800 -0.337 0.000 1.076 55 F CA -2.146 55.694 58.000 -0.268 0.000 0.937 55 F CB 2.821 41.792 39.000 -0.049 0.000 1.282 55 F HN -0.232 7.740 8.300 -0.547 0.000 0.460 56 Y N -0.298 120.147 120.300 0.242 0.000 2.345 56 Y HA 0.313 4.864 4.550 0.003 0.000 0.331 56 Y C -0.990 175.048 175.900 0.229 0.000 0.959 56 Y CA -1.259 56.917 58.100 0.125 0.000 1.204 56 Y CB 1.540 40.041 38.460 0.069 0.000 1.135 56 Y HN 0.969 9.250 8.280 0.189 0.113 0.477 57 G N 0.936 109.963 108.800 0.378 0.000 2.453 57 G HA2 0.686 4.981 3.960 0.308 0.000 0.323 57 G HA3 0.686 4.903 3.960 0.429 0.000 0.323 57 G C -2.404 172.641 174.900 0.243 0.000 1.198 57 G CA -1.594 43.713 45.100 0.346 0.000 0.959 57 G HN 0.106 8.574 8.290 0.296 0.000 0.482 58 V N -0.011 120.008 119.914 0.175 0.000 2.409 58 V HA 0.213 4.555 4.120 0.147 -0.133 0.290 58 V C -1.465 174.660 176.094 0.052 0.000 1.017 58 V CA -1.417 60.954 62.300 0.117 0.000 0.841 58 V CB 1.676 33.548 31.823 0.083 0.000 1.003 58 V HN 0.546 8.827 8.190 0.152 0.000 0.426 59 H N 8.484 127.557 119.070 0.004 0.000 2.820 59 H HA 0.206 4.739 4.556 -0.039 0.000 0.278 59 H C -0.672 174.578 175.328 -0.131 0.000 1.142 59 H CA -0.467 55.575 56.048 -0.011 0.000 1.346 59 H CB 1.120 30.942 29.762 0.101 0.000 1.438 59 H HN 1.131 9.424 8.280 0.212 0.114 0.473 60 G N 6.701 115.327 108.800 -0.290 0.000 4.379 60 G HA2 0.066 3.877 3.960 -0.249 0.000 0.290 60 G HA3 0.066 4.164 3.960 -0.255 -0.290 0.290 60 G C -1.604 173.316 174.900 0.032 0.000 1.065 60 G CA -0.618 44.356 45.100 -0.211 0.000 0.833 60 G HN -0.014 8.018 8.290 -0.429 0.000 0.512 61 N N 0.702 119.270 118.700 -0.221 0.000 2.466 61 N HA 0.118 4.911 4.740 0.088 0.000 0.294 61 N C 0.416 175.973 175.510 0.077 0.000 1.129 61 N CA -1.273 51.706 53.050 -0.118 0.000 0.931 61 N CB 1.845 40.115 38.487 -0.361 0.000 1.193 61 N HN -0.843 7.168 8.380 -0.507 0.065 0.500 62 M N 2.749 122.402 119.600 0.089 0.000 2.854 62 M HA 0.208 4.791 4.480 0.171 0.000 0.251 62 M C -1.294 175.016 176.300 0.016 0.000 1.301 62 M CA -0.902 54.459 55.300 0.102 0.000 1.059 62 M CB -2.495 30.160 32.600 0.091 0.000 1.419 62 M HN 0.398 8.710 8.290 0.037 0.000 0.467 63 D N 0.137 120.575 120.400 0.063 0.000 2.568 63 D HA 0.175 4.690 4.640 -0.209 0.000 0.219 63 D C -1.351 174.953 176.300 0.007 0.000 1.239 63 D CA -1.219 52.757 54.000 -0.041 0.000 1.096 63 D CB 2.125 42.967 40.800 0.069 0.000 1.198 63 D HN -0.742 7.621 8.370 0.161 0.103 0.620 64 Y N -0.399 119.991 120.300 0.150 0.000 2.544 64 Y HA 0.054 4.651 4.550 0.077 0.000 0.330 64 Y C 0.286 176.211 175.900 0.043 0.000 1.136 64 Y CA -0.534 57.622 58.100 0.093 0.000 1.417 64 Y CB -0.345 38.160 38.460 0.074 0.000 1.229 64 Y HN 0.199 8.676 8.280 0.328 0.000 0.532 65 P HA -0.160 4.234 4.420 -0.043 0.000 0.233 65 P C 0.801 178.110 177.300 0.015 0.000 1.167 65 P CA 1.216 64.335 63.100 0.031 0.000 0.770 65 P CB 0.241 31.975 31.700 0.057 0.000 0.837 66 D N -1.370 119.085 120.400 0.091 0.000 2.178 66 D HA -0.250 4.442 4.640 0.087 0.000 0.201 66 D C 1.597 177.958 176.300 0.102 0.000 0.980 66 D CA 3.554 57.611 54.000 0.094 0.000 0.842 66 D CB -0.759 40.100 40.800 0.098 0.000 0.948 66 D HN 0.301 8.715 8.370 0.166 0.055 0.472 67 V N -1.192 118.743 119.914 0.036 0.000 2.809 67 V HA -0.317 3.875 4.120 0.121 0.000 0.256 67 V C 0.652 176.734 176.094 -0.019 0.000 1.080 67 V CA 2.869 65.193 62.300 0.039 0.000 1.102 67 V CB -0.186 31.692 31.823 0.091 0.000 0.705 67 V HN -0.614 7.574 8.190 0.036 0.023 0.475 68 K N -0.699 119.578 120.400 -0.205 0.000 2.439 68 K HA -0.166 4.265 4.320 -0.138 -0.193 0.197 68 K C 0.792 177.419 176.600 0.045 0.000 1.041 68 K CA 2.005 58.212 56.287 -0.134 0.000 0.970 68 K CB -0.365 32.056 32.500 -0.132 0.000 0.773 68 K HN -0.420 7.513 8.250 -0.203 0.196 0.479 69 E N -3.186 117.060 120.200 0.077 0.000 2.435 69 E HA -0.172 4.183 4.350 0.009 0.000 0.195 69 E C 1.124 177.690 176.600 -0.057 0.000 1.029 69 E CA 1.604 58.013 56.400 0.015 0.000 0.865 69 E CB 0.170 29.856 29.700 -0.023 0.000 0.833 69 E HN -0.611 7.763 8.360 0.107 0.051 0.510 70 H N -3.447 115.673 119.070 0.083 0.000 2.604 70 H HA 0.112 4.715 4.556 0.078 0.000 0.273 70 H C -0.247 175.163 175.328 0.138 0.000 0.971 70 H CA 1.643 57.763 56.048 0.119 0.000 1.249 70 H CB 2.641 32.524 29.762 0.203 0.000 1.449 70 H HN -0.492 7.808 8.280 0.319 0.172 0.512 71 L N -4.337 117.059 121.223 0.289 0.000 2.441 71 L HA 0.665 5.129 4.340 0.207 0.000 0.270 71 L C -2.934 174.071 176.870 0.225 0.000 0.973 71 L CA -2.967 52.030 54.840 0.261 0.000 0.842 71 L CB 1.583 43.855 42.059 0.355 0.000 1.239 71 L HN -0.703 7.696 8.230 0.281 0.000 0.406 72 P HA 0.241 4.768 4.420 0.178 0.000 0.275 72 P C 0.462 177.911 177.300 0.248 0.000 1.270 72 P CA -1.164 62.052 63.100 0.194 0.000 0.791 72 P CB 1.207 33.004 31.700 0.162 0.000 1.089 73 F N -1.008 119.005 119.950 0.104 0.000 2.325 73 F HA -0.010 4.877 4.527 0.145 -0.273 0.299 73 F C -0.333 175.513 175.800 0.077 0.000 1.090 73 F CA 2.217 60.273 58.000 0.094 0.000 1.392 73 F CB 0.932 39.953 39.000 0.034 0.000 1.053 73 F HN 0.211 8.718 8.300 0.344 0.000 0.521 74 S N -5.700 110.098 115.700 0.164 0.000 2.536 74 S HA 0.307 4.811 4.470 0.057 0.000 0.271 74 S C -1.576 173.171 174.600 0.245 0.000 1.134 74 S CA -1.408 56.870 58.200 0.129 0.000 0.897 74 S CB 2.751 65.962 63.200 0.020 0.000 1.094 74 S HN -0.826 7.606 8.310 0.241 0.023 0.473 75 K N 3.959 124.530 120.400 0.286 0.000 2.498 75 K HA 0.329 4.772 4.320 0.206 0.000 0.254 75 K C -2.574 174.087 176.600 0.101 0.000 0.933 75 K CA -0.428 55.977 56.287 0.197 0.000 0.806 75 K CB 4.143 36.717 32.500 0.124 0.000 1.301 75 K HN 0.122 8.547 8.250 0.291 0.000 0.432 76 V N 3.735 123.619 119.914 -0.050 0.000 2.513 76 V HA 0.840 5.030 4.120 -0.277 -0.237 0.299 76 V C -0.426 175.535 176.094 -0.222 0.000 1.035 76 V CA -1.831 60.319 62.300 -0.250 0.000 0.889 76 V CB 2.036 33.593 31.823 -0.444 0.000 0.988 76 V HN 0.230 8.421 8.190 0.002 0.000 0.440 77 L N 6.158 127.222 121.223 -0.265 0.000 2.334 77 L HA 0.402 4.551 4.340 -0.318 0.000 0.276 77 L C -1.478 175.243 176.870 -0.247 0.000 1.014 77 L CA -1.386 53.267 54.840 -0.312 0.000 0.815 77 L CB 2.672 44.469 42.059 -0.436 0.000 1.268 77 L HN 0.811 8.764 8.230 -0.264 0.119 0.428 78 L N 4.351 125.449 121.223 -0.207 0.000 2.297 78 L HA 0.397 4.783 4.340 -0.140 -0.130 0.277 78 L C -1.178 175.630 176.870 -0.102 0.000 1.040 78 L CA -0.724 54.032 54.840 -0.139 0.000 0.867 78 L CB 0.371 42.369 42.059 -0.102 0.000 1.244 78 L HN 0.446 8.542 8.230 -0.223 0.000 0.433 79 V N 8.360 128.219 119.914 -0.092 0.000 2.275 79 V HA 0.148 4.279 4.120 0.018 0.000 0.272 79 V C -0.758 175.344 176.094 0.013 0.000 1.028 79 V CA -1.096 61.192 62.300 -0.020 0.000 0.810 79 V CB 0.018 31.820 31.823 -0.036 0.000 1.043 79 V HN 0.787 8.911 8.190 -0.111 0.000 0.453 80 E N 6.602 126.817 120.200 0.025 0.000 2.440 80 E HA -0.457 3.907 4.350 0.023 0.000 0.246 80 E C -0.286 176.317 176.600 0.005 0.000 1.165 80 E CA 0.794 57.209 56.400 0.025 0.000 0.726 80 E CB -1.812 27.917 29.700 0.047 0.000 1.271 80 E HN 0.877 9.253 8.360 0.027 0.000 0.397 81 G N -6.966 101.825 108.800 -0.014 0.000 2.313 81 G HA2 -0.360 3.584 3.960 -0.028 0.000 0.215 81 G HA3 -0.360 3.591 3.960 -0.016 0.000 0.215 81 G C -0.796 174.079 174.900 -0.042 0.000 1.023 81 G CA -0.193 44.892 45.100 -0.024 0.000 0.626 81 G HN -0.289 7.971 8.290 -0.020 0.019 0.503 82 V N 5.293 125.182 119.914 -0.042 0.000 2.427 82 V HA 0.085 4.448 4.120 -0.064 -0.282 0.268 82 V C -0.187 175.847 176.094 -0.101 0.000 1.046 82 V CA -0.120 62.142 62.300 -0.063 0.000 0.970 82 V CB 0.022 31.818 31.823 -0.045 0.000 1.001 82 V HN -0.384 7.621 8.190 -0.026 0.170 0.476 83 T N 10.640 125.121 114.554 -0.122 0.000 2.738 83 T HA 0.245 4.666 4.350 -0.171 -0.174 0.294 83 T C -0.409 174.170 174.700 -0.201 0.000 0.914 83 T CA 0.181 62.180 62.100 -0.168 0.000 1.052 83 T CB -0.365 68.398 68.868 -0.176 0.000 0.897 83 T HN 0.293 8.467 8.240 -0.110 0.000 0.522 84 I N 8.227 128.669 120.570 -0.213 0.000 2.291 84 I HA 0.456 4.752 4.170 -0.179 -0.234 0.292 84 I C -0.089 175.881 176.117 -0.245 0.000 1.064 84 I CA -1.024 60.154 61.300 -0.203 0.000 1.269 84 I CB -0.057 37.830 38.000 -0.188 0.000 1.418 84 I HN 1.110 9.080 8.210 -0.216 0.110 0.485 85 G N 7.392 116.035 108.800 -0.262 0.000 2.350 85 G HA2 0.441 4.100 3.960 -0.502 0.000 0.306 85 G HA3 0.441 4.146 3.960 -0.426 0.000 0.306 85 G C -1.918 172.994 174.900 0.020 0.000 1.094 85 G CA -1.103 43.809 45.100 -0.313 0.000 0.953 85 G HN 1.016 9.067 8.290 -0.231 0.101 0.420 86 M N 6.345 126.006 119.600 0.102 0.000 2.205 86 M HA 0.393 5.111 4.480 0.145 -0.151 0.344 86 M C -1.628 174.797 176.300 0.208 0.000 1.085 86 M CA -0.284 55.105 55.300 0.149 0.000 1.001 86 M CB 2.989 35.643 32.600 0.090 0.000 1.626 86 M HN 0.869 9.197 8.290 0.063 0.000 0.442 87 C N 1.578 120.977 119.300 0.166 0.000 2.599 87 C HA 0.415 4.859 4.460 -0.025 0.000 0.354 87 C C -1.762 173.251 174.990 0.037 0.000 1.092 87 C CA -1.095 57.952 59.018 0.047 0.000 1.280 87 C CB 2.390 30.141 27.740 0.018 0.000 1.829 87 C HN 0.734 9.077 8.230 0.188 0.000 0.454 88 H N 6.949 125.930 119.070 -0.149 0.000 2.517 88 H HA 0.143 4.704 4.556 0.010 0.000 0.317 88 H C -1.342 173.865 175.328 -0.201 0.000 1.080 88 H CA -0.069 55.918 56.048 -0.103 0.000 1.301 88 H CB 1.956 31.659 29.762 -0.099 0.000 1.425 88 H HN 0.766 9.004 8.280 -0.069 0.000 0.471 89 G N 5.710 114.290 108.800 -0.365 0.000 2.601 89 G HA2 -0.058 3.783 3.960 -0.197 0.000 0.080 89 G HA3 -0.058 3.569 3.960 -0.554 0.000 0.080 89 G C -3.385 171.501 174.900 -0.023 0.000 1.046 89 G CA 0.886 45.789 45.100 -0.329 0.000 1.143 89 G HN -0.283 7.767 8.290 -0.401 0.000 0.507 90 W N -2.734 118.512 121.300 -0.090 0.000 3.025 90 W HA 0.447 4.764 4.660 -0.572 0.000 0.343 90 W C -2.020 174.342 176.519 -0.261 0.000 1.246 90 W CA -0.290 56.869 57.345 -0.310 0.000 1.178 90 W CB 1.088 30.405 29.460 -0.238 0.000 1.463 90 W HN 0.097 7.808 8.180 -0.782 0.000 0.578 91 G N -1.577 107.181 108.800 -0.071 0.000 2.429 91 G HA2 -0.157 3.814 3.960 0.018 0.000 0.300 91 G HA3 -0.157 3.690 3.960 -0.187 0.000 0.300 91 G C -1.937 172.809 174.900 -0.257 0.000 1.598 91 G CA -0.375 44.654 45.100 -0.119 0.000 0.863 91 G HN -0.303 7.859 8.290 -0.214 0.000 0.614 92 A N 0.613 123.254 122.820 -0.299 0.000 2.332 92 A HA 0.456 4.434 4.320 -0.570 0.000 0.258 92 A C -0.856 176.349 177.584 -0.633 0.000 1.087 92 A CA -1.511 50.173 52.037 -0.589 0.000 0.802 92 A CB -0.020 18.456 19.000 -0.872 0.000 1.042 92 A HN 0.076 8.113 8.150 -0.188 0.000 0.489 93 P HA -0.168 3.968 4.420 -0.472 0.000 0.217 93 P C 0.488 177.557 177.300 -0.384 0.000 1.148 93 P CA 2.651 65.410 63.100 -0.569 0.000 0.828 93 P CB 0.030 31.423 31.700 -0.512 0.000 0.783 94 W N -4.911 116.322 121.300 -0.112 0.000 2.444 94 W HA -0.132 4.475 4.660 -0.089 0.000 0.308 94 W C 1.283 177.745 176.519 -0.095 0.000 1.183 94 W CA 1.657 58.949 57.345 -0.089 0.000 1.340 94 W CB -1.591 27.834 29.460 -0.058 0.000 1.138 94 W HN -0.193 7.172 8.180 -1.318 0.024 0.510 95 D N -0.031 120.434 120.400 0.109 0.000 2.144 95 D HA -0.261 4.434 4.640 0.092 0.000 0.199 95 D C 2.026 178.283 176.300 -0.071 0.000 0.984 95 D CA 3.699 57.723 54.000 0.040 0.000 0.834 95 D CB -0.408 40.412 40.800 0.034 0.000 0.955 95 D HN -0.352 8.056 8.370 0.064 0.000 0.465 96 L N -0.013 121.092 121.223 -0.195 0.000 1.956 96 L HA -0.377 3.809 4.340 -0.257 0.000 0.216 96 L C 0.733 177.475 176.870 -0.213 0.000 1.073 96 L CA 4.101 58.763 54.840 -0.297 0.000 0.762 96 L CB -0.140 41.593 42.059 -0.544 0.000 0.889 96 L HN 0.463 8.421 8.230 -0.242 0.127 0.433 97 K N -3.328 116.944 120.400 -0.214 0.000 2.057 97 K HA -0.380 3.999 4.320 0.099 0.000 0.207 97 K C 2.199 178.828 176.600 0.048 0.000 1.049 97 K CA 3.310 59.580 56.287 -0.028 0.000 0.931 97 K CB -0.841 31.648 32.500 -0.018 0.000 0.714 97 K HN -0.424 7.667 8.250 -0.265 0.000 0.440 98 D N 0.156 120.566 120.400 0.017 0.000 2.149 98 D HA -0.160 4.507 4.640 0.044 0.000 0.201 98 D C 2.303 178.614 176.300 0.019 0.000 0.972 98 D CA 3.843 57.862 54.000 0.031 0.000 0.835 98 D CB -0.010 40.811 40.800 0.035 0.000 0.966 98 D HN -0.714 7.639 8.370 -0.006 0.013 0.476 99 R N 0.313 120.811 120.500 -0.004 0.000 2.075 99 R HA -0.338 3.992 4.340 -0.016 0.000 0.232 99 R C 1.982 178.266 176.300 -0.026 0.000 1.126 99 R CA 3.201 59.288 56.100 -0.022 0.000 0.963 99 R CB -0.065 30.207 30.300 -0.046 0.000 0.858 99 R HN 0.285 8.435 8.270 -0.017 0.110 0.435 100 L N -1.966 119.259 121.223 0.004 0.000 2.156 100 L HA -0.209 4.106 4.340 -0.042 0.000 0.208 100 L C 1.875 178.807 176.870 0.103 0.000 1.095 100 L CA 2.806 57.675 54.840 0.049 0.000 0.770 100 L CB -0.023 42.137 42.059 0.168 0.000 0.914 100 L HN 0.230 8.463 8.230 0.004 0.000 0.439 101 L N -3.659 117.623 121.223 0.100 0.000 2.478 101 L HA -0.119 4.414 4.340 0.141 -0.108 0.223 101 L C 1.574 178.481 176.870 0.063 0.000 1.140 101 L CA 1.693 56.593 54.840 0.100 0.000 0.842 101 L CB -0.689 41.420 42.059 0.083 0.000 0.953 101 L HN -0.352 7.931 8.230 0.088 0.000 0.452 102 K N -0.161 120.253 120.400 0.024 0.000 2.099 102 K HA -0.131 4.197 4.320 0.013 0.000 0.203 102 K C 1.474 178.054 176.600 -0.034 0.000 1.047 102 K CA 1.970 58.256 56.287 -0.001 0.000 0.963 102 K CB -0.367 32.126 32.500 -0.012 0.000 0.759 102 K HN -0.730 7.347 8.250 0.018 0.184 0.451 103 V N -1.770 118.081 119.914 -0.104 0.000 2.295 103 V HA -0.277 3.738 4.120 -0.175 0.000 0.246 103 V C 0.958 176.895 176.094 -0.262 0.000 1.049 103 V CA 2.928 65.079 62.300 -0.248 0.000 1.024 103 V CB 0.191 31.753 31.823 -0.434 0.000 0.648 103 V HN 0.086 8.111 8.190 -0.094 0.109 0.447 104 F N -0.884 119.078 119.950 0.020 0.000 2.313 104 F HA 0.106 4.638 4.527 0.009 0.000 0.369 104 F C -0.410 175.392 175.800 0.002 0.000 1.109 104 F CA -1.373 56.631 58.000 0.008 0.000 1.132 104 F CB -1.203 37.795 39.000 -0.003 0.000 1.291 104 F HN 0.015 8.176 8.300 -0.046 0.111 0.496 105 N N 2.149 120.957 118.700 0.180 0.000 2.149 105 N HA -0.267 4.520 4.740 0.077 0.000 0.188 105 N C 0.031 175.589 175.510 0.080 0.000 1.019 105 N CA 2.103 55.211 53.050 0.098 0.000 0.857 105 N CB 0.455 38.983 38.487 0.068 0.000 0.997 105 N HN 0.183 8.678 8.380 0.192 0.000 0.426 106 E N -0.730 119.519 120.200 0.081 0.000 2.156 106 E HA 0.096 4.461 4.350 0.024 0.000 0.279 106 E C -1.257 175.352 176.600 0.014 0.000 0.965 106 E CA -0.878 55.539 56.400 0.029 0.000 0.789 106 E CB 1.294 30.993 29.700 -0.002 0.000 1.098 106 E HN -0.267 8.153 8.360 0.112 0.007 0.397 107 K N 5.792 126.192 120.400 -0.000 0.000 2.447 107 K HA -0.061 4.270 4.320 0.018 0.000 0.281 107 K C -1.539 175.004 176.600 -0.096 0.000 1.031 107 K CA -0.952 55.322 56.287 -0.022 0.000 1.019 107 K CB -0.957 31.530 32.500 -0.022 0.000 0.918 107 K HN 0.072 8.323 8.250 0.001 0.000 0.476 108 P HA 0.003 4.279 4.420 -0.241 0.000 0.277 108 P C -1.413 175.763 177.300 -0.206 0.000 1.240 108 P CA -0.869 62.092 63.100 -0.231 0.000 0.798 108 P CB 1.045 32.556 31.700 -0.316 0.000 0.979 109 Q N 0.677 120.364 119.800 -0.188 0.000 2.062 109 Q HA -0.178 4.073 4.340 -0.149 0.000 0.196 109 Q C -0.243 175.636 176.000 -0.202 0.000 0.967 109 Q CA 2.545 58.250 55.803 -0.163 0.000 0.832 109 Q CB 1.393 30.058 28.738 -0.121 0.000 0.899 109 Q HN -0.069 8.089 8.270 -0.188 0.000 0.442 110 V N -2.785 117.008 119.914 -0.202 0.000 2.588 110 V HA 0.784 4.990 4.120 -0.250 -0.236 0.304 110 V C -1.546 174.425 176.094 -0.205 0.000 1.042 110 V CA -1.712 60.465 62.300 -0.204 0.000 0.877 110 V CB 2.897 34.642 31.823 -0.131 0.000 0.996 110 V HN -0.207 7.869 8.190 -0.189 0.000 0.425 111 I N 6.032 126.467 120.570 -0.225 0.000 2.404 111 I HA 0.617 4.886 4.170 -0.058 -0.135 0.293 111 I C -1.278 174.907 176.117 0.114 0.000 0.992 111 I CA -1.808 59.448 61.300 -0.072 0.000 1.149 111 I CB 3.206 41.140 38.000 -0.110 0.000 1.315 111 I HN 1.029 8.947 8.210 -0.306 0.108 0.446 112 L N 6.223 127.529 121.223 0.139 0.000 2.280 112 L HA 0.803 5.427 4.340 0.107 -0.220 0.287 112 L C -1.115 175.916 176.870 0.268 0.000 1.023 112 L CA -1.286 53.644 54.840 0.151 0.000 0.819 112 L CB 0.866 42.976 42.059 0.085 0.000 1.212 112 L HN 0.495 8.683 8.230 0.105 0.105 0.420 113 F N 0.898 120.879 119.950 0.052 0.000 2.539 113 F HA 0.782 5.496 4.527 0.020 -0.175 0.318 113 F C -1.748 174.061 175.800 0.015 0.000 1.135 113 F CA -2.563 55.453 58.000 0.027 0.000 0.915 113 F CB 2.833 41.845 39.000 0.020 0.000 1.176 113 F HN 0.203 8.569 8.300 0.109 0.000 0.440 114 G N 2.656 111.417 108.800 -0.065 0.000 2.368 114 G HA2 0.262 4.083 3.960 -0.232 0.000 0.320 114 G HA3 0.262 4.203 3.960 -0.031 0.000 0.320 114 G C -2.233 172.626 174.900 -0.068 0.000 1.158 114 G CA -1.014 44.011 45.100 -0.125 0.000 0.912 114 G HN 0.190 8.490 8.290 0.016 0.000 0.456 115 H N 4.121 123.099 119.070 -0.155 0.000 1.876 115 H HA 0.075 4.608 4.556 -0.039 0.000 0.124 115 H C -1.324 173.980 175.328 -0.039 0.000 0.939 115 H CA 1.109 57.126 56.048 -0.052 0.000 0.511 115 H CB 2.280 32.070 29.762 0.046 0.000 0.417 115 H HN 0.045 8.262 8.280 -0.106 0.000 0.269 116 T N -0.643 113.924 114.554 0.022 0.000 2.882 116 T HA 0.276 4.574 4.350 -0.087 0.000 0.287 116 T C 0.786 175.416 174.700 -0.117 0.000 0.992 116 T CA -2.734 59.316 62.100 -0.083 0.000 1.076 116 T CB 0.737 69.549 68.868 -0.093 0.000 0.961 116 T HN -0.218 8.010 8.240 -0.020 0.000 0.490 117 H N 3.929 122.957 119.070 -0.070 0.000 2.551 117 H HA 0.167 4.572 4.556 -0.090 0.097 0.271 117 H C -0.900 174.398 175.328 -0.051 0.000 0.984 117 H CA -0.770 55.233 56.048 -0.075 0.000 1.164 117 H CB -0.287 29.427 29.762 -0.080 0.000 1.437 117 H HN 0.512 8.444 8.280 -0.580 0.000 0.550 118 E N 3.126 123.195 120.200 -0.219 0.000 2.073 118 E HA 0.343 4.676 4.350 -0.028 0.000 0.269 118 E C -1.915 174.642 176.600 -0.071 0.000 0.917 118 E CA -3.175 53.157 56.400 -0.114 0.000 0.757 118 E CB 0.553 30.157 29.700 -0.159 0.000 1.111 118 E HN -0.634 7.455 8.360 -0.336 0.069 0.410 119 P HA 0.181 4.952 4.420 -0.042 -0.376 0.276 119 P C -1.188 176.115 177.300 0.004 0.000 1.243 119 P CA -0.569 62.535 63.100 0.007 0.000 0.768 119 P CB 0.453 32.218 31.700 0.109 0.000 0.856 120 E N 3.898 124.084 120.200 -0.023 0.000 2.308 120 E HA 0.147 4.506 4.350 0.016 0.000 0.275 120 E C -1.955 174.642 176.600 -0.005 0.000 0.890 120 E CA -1.184 55.216 56.400 -0.000 0.000 0.754 120 E CB 4.082 33.786 29.700 0.006 0.000 1.207 120 E HN 0.434 9.126 8.360 -0.063 -0.369 0.426 121 D N 5.562 125.967 120.400 0.008 0.000 2.359 121 D HA -0.011 4.614 4.640 -0.025 0.000 0.250 121 D C -0.419 175.913 176.300 0.053 0.000 1.264 121 D CA 0.354 54.360 54.000 0.010 0.000 0.911 121 D CB -0.264 40.544 40.800 0.013 0.000 1.056 121 D HN 0.152 8.533 8.370 0.019 0.000 0.499 122 T N 3.078 117.696 114.554 0.107 0.000 2.770 122 T HA 0.362 4.768 4.350 0.094 0.000 0.283 122 T C -1.223 173.612 174.700 0.225 0.000 0.988 122 T CA -1.166 61.021 62.100 0.145 0.000 0.957 122 T CB 2.147 71.107 68.868 0.154 0.000 0.930 122 T HN 0.026 8.340 8.240 0.123 0.000 0.443 123 V N 6.673 126.682 119.914 0.160 0.000 2.328 123 V HA 0.631 5.100 4.120 0.229 -0.212 0.278 123 V C -1.132 175.074 176.094 0.187 0.000 1.021 123 V CA -1.934 60.471 62.300 0.175 0.000 0.838 123 V CB 0.849 32.722 31.823 0.084 0.000 0.999 123 V HN 0.575 8.828 8.190 0.106 0.000 0.447 124 K N 8.411 129.013 120.400 0.336 0.000 2.376 124 K HA 0.285 4.676 4.320 0.118 0.000 0.257 124 K C -0.475 176.285 176.600 0.267 0.000 0.939 124 K CA -2.277 54.149 56.287 0.231 0.000 0.809 124 K CB 1.266 33.782 32.500 0.027 0.000 1.121 124 K HN 0.478 9.069 8.250 0.568 0.000 0.425 125 A N 4.156 127.057 122.820 0.135 0.000 2.979 125 A HA -0.319 4.044 4.320 0.072 0.000 0.260 125 A C 0.106 177.736 177.584 0.076 0.000 1.282 125 A CA 1.152 53.250 52.037 0.102 0.000 0.971 125 A CB -1.567 17.504 19.000 0.119 0.000 1.124 125 A HN 0.918 9.126 8.150 0.097 0.000 0.826 126 G N -5.175 103.667 108.800 0.071 0.000 2.175 126 G HA2 -0.321 3.654 3.960 0.024 0.000 0.244 126 G HA3 -0.321 3.649 3.960 0.016 0.000 0.244 126 G C -0.535 174.355 174.900 -0.016 0.000 0.982 126 G CA -0.175 44.941 45.100 0.026 0.000 0.641 126 G HN -0.044 8.243 8.290 0.094 0.060 0.527 127 V N 0.777 120.677 119.914 -0.022 0.000 2.547 127 V HA -0.020 3.970 4.120 -0.216 0.000 0.299 127 V C -1.903 174.005 176.094 -0.310 0.000 1.040 127 V CA -1.073 61.081 62.300 -0.243 0.000 0.913 127 V CB 1.857 33.403 31.823 -0.462 0.000 0.992 127 V HN -0.263 7.794 8.190 0.088 0.186 0.449 128 R N 5.533 125.829 120.500 -0.340 0.000 2.196 128 R HA 0.270 4.710 4.340 -0.037 -0.122 0.340 128 R C -1.323 174.795 176.300 -0.303 0.000 1.043 128 R CA -0.956 55.027 56.100 -0.196 0.000 0.883 128 R CB 1.018 31.248 30.300 -0.116 0.000 1.078 128 R HN 0.066 8.141 8.270 -0.326 0.000 0.462 129 F N 6.311 126.271 119.950 0.018 0.000 2.404 129 F HA 0.534 5.283 4.527 0.098 -0.162 0.354 129 F C -0.477 175.375 175.800 0.087 0.000 1.122 129 F CA -1.125 56.940 58.000 0.109 0.000 1.080 129 F CB 1.440 40.526 39.000 0.144 0.000 1.131 129 F HN 1.127 9.512 8.300 0.324 0.109 0.471 130 L N 3.722 125.016 121.223 0.118 0.000 2.307 130 L HA 0.334 4.520 4.340 -0.256 0.000 0.284 130 L C -1.636 175.033 176.870 -0.334 0.000 1.023 130 L CA -1.083 53.608 54.840 -0.249 0.000 0.810 130 L CB 1.839 43.536 42.059 -0.603 0.000 1.231 130 L HN 1.107 9.311 8.230 0.141 0.111 0.423 131 N N 0.944 119.360 118.700 -0.474 0.000 2.483 131 N HA 0.792 5.246 4.740 -0.800 -0.193 0.267 131 N C -2.444 172.902 175.510 -0.273 0.000 0.998 131 N CA -2.969 49.688 53.050 -0.654 0.000 0.918 131 N CB 1.610 39.524 38.487 -0.954 0.000 1.215 131 N HN 0.091 8.234 8.380 -0.395 0.000 0.500 132 P HA 0.153 4.710 4.420 0.228 0.000 0.281 132 P C -0.506 176.773 177.300 -0.035 0.000 1.249 132 P CA -0.356 62.789 63.100 0.075 0.000 0.810 132 P CB 2.034 33.817 31.700 0.138 0.000 1.008 133 G N -0.315 108.478 108.800 -0.012 0.000 2.751 133 G HA2 0.043 4.205 3.960 0.009 0.000 0.142 133 G HA3 0.043 4.001 3.960 -0.002 0.000 0.142 133 G C -1.086 173.774 174.900 -0.067 0.000 1.783 133 G CA -0.106 44.984 45.100 -0.016 0.000 1.018 133 G HN 0.235 8.538 8.290 0.021 0.000 0.474 134 S N -1.769 113.861 115.700 -0.116 0.000 2.745 134 S HA 0.252 4.622 4.470 -0.166 0.000 0.306 134 S C -0.268 174.143 174.600 -0.316 0.000 1.137 134 S CA -1.065 57.026 58.200 -0.182 0.000 0.900 134 S CB 3.429 66.538 63.200 -0.150 0.000 1.176 134 S HN -0.413 7.831 8.310 -0.110 0.000 0.520 135 L N 2.481 123.508 121.223 -0.327 0.000 1.982 135 L HA -0.048 3.933 4.340 -0.598 0.000 0.206 135 L C 1.175 177.872 176.870 -0.288 0.000 1.078 135 L CA 2.489 57.099 54.840 -0.384 0.000 0.749 135 L CB -0.420 41.463 42.059 -0.294 0.000 0.894 135 L HN 0.548 8.607 8.230 -0.286 0.000 0.436 136 A N -4.319 118.385 122.820 -0.193 0.000 2.258 136 A HA -0.098 4.169 4.320 -0.088 0.000 0.206 136 A C 0.225 177.733 177.584 -0.127 0.000 1.222 136 A CA 1.439 53.401 52.037 -0.124 0.000 0.822 136 A CB -0.744 18.197 19.000 -0.099 0.000 0.804 136 A HN 0.259 8.290 8.150 -0.199 0.000 0.483 137 E N -2.717 117.384 120.200 -0.166 0.000 2.501 137 E HA 0.065 4.339 4.350 -0.126 0.000 0.201 137 E C 0.355 176.887 176.600 -0.113 0.000 1.016 137 E CA -1.186 55.126 56.400 -0.146 0.000 0.920 137 E CB 0.073 29.664 29.700 -0.183 0.000 1.023 137 E HN -0.104 8.011 8.360 -0.211 0.118 0.474 138 G N 0.652 109.380 108.800 -0.120 0.000 2.272 138 G HA2 -0.348 3.631 3.960 0.032 0.000 0.280 138 G HA3 -0.348 3.608 3.960 -0.005 0.000 0.280 138 G C -0.846 174.016 174.900 -0.062 0.000 1.067 138 G CA 0.608 45.683 45.100 -0.042 0.000 0.902 138 G HN -0.180 7.952 8.290 -0.156 0.064 0.500 139 S N -1.580 113.983 115.700 -0.229 0.000 2.664 139 S HA 0.570 5.008 4.470 -0.053 0.000 0.262 139 S C -1.620 172.781 174.600 -0.331 0.000 1.229 139 S CA -1.342 56.753 58.200 -0.175 0.000 1.151 139 S CB 1.120 64.251 63.200 -0.115 0.000 1.054 139 S HN -0.789 7.282 8.310 -0.398 0.000 0.483 140 Y N 4.812 125.076 120.300 -0.061 0.000 2.528 140 Y HA 0.392 4.902 4.550 -0.068 0.000 0.335 140 Y C -1.659 174.164 175.900 -0.129 0.000 1.093 140 Y CA -1.696 56.355 58.100 -0.081 0.000 1.134 140 Y CB 4.192 42.602 38.460 -0.084 0.000 1.253 140 Y HN -0.119 8.253 8.280 0.154 0.000 0.478 141 A N -0.636 122.190 122.820 0.010 0.000 2.303 141 A HA 0.516 4.775 4.320 -0.358 -0.153 0.320 141 A C -2.364 175.141 177.584 -0.132 0.000 1.192 141 A CA -1.888 50.019 52.037 -0.216 0.000 0.821 141 A CB 2.193 21.034 19.000 -0.266 0.000 1.188 141 A HN 0.664 8.866 8.150 0.087 0.000 0.492 142 V N 4.859 124.678 119.914 -0.159 0.000 2.357 142 V HA 0.393 4.670 4.120 0.031 -0.139 0.284 142 V C -1.088 175.015 176.094 0.015 0.000 1.018 142 V CA -0.845 61.451 62.300 -0.006 0.000 0.841 142 V CB 1.323 33.193 31.823 0.079 0.000 0.991 142 V HN 0.886 8.813 8.190 -0.258 0.108 0.437 143 L N 8.854 130.163 121.223 0.144 0.000 2.255 143 L HA 0.608 5.304 4.340 0.154 -0.264 0.289 143 L C -0.726 176.286 176.870 0.236 0.000 1.046 143 L CA -1.244 53.724 54.840 0.215 0.000 0.816 143 L CB 0.322 42.572 42.059 0.318 0.000 1.197 143 L HN 1.056 9.402 8.230 0.193 0.000 0.427 144 E N 3.753 124.050 120.200 0.162 0.000 2.166 144 E HA 0.445 4.983 4.350 0.116 -0.118 0.275 144 E C -1.013 175.659 176.600 0.121 0.000 0.941 144 E CA -1.388 55.084 56.400 0.120 0.000 0.784 144 E CB 2.690 32.435 29.700 0.073 0.000 1.115 144 E HN 0.404 8.848 8.360 0.139 0.000 0.399 145 L N 5.521 126.806 121.223 0.103 0.000 2.257 145 L HA 0.546 5.196 4.340 0.117 -0.239 0.290 145 L C -1.511 175.394 176.870 0.058 0.000 1.044 145 L CA -1.084 53.816 54.840 0.100 0.000 0.810 145 L CB 0.782 42.910 42.059 0.116 0.000 1.193 145 L HN 0.761 9.034 8.230 0.072 0.000 0.425 146 D N 3.812 124.245 120.400 0.055 0.000 2.990 146 D HA 0.060 4.718 4.640 0.030 0.000 0.227 146 D C 0.399 176.720 176.300 0.036 0.000 1.249 146 D CA -0.307 53.716 54.000 0.037 0.000 0.891 146 D CB 2.868 43.687 40.800 0.031 0.000 1.647 146 D HN -0.297 8.112 8.370 0.066 0.000 0.530 147 G N 5.572 114.389 108.800 0.028 0.000 2.166 147 G HA2 -0.304 3.668 3.960 0.020 0.000 0.260 147 G HA3 -0.304 3.670 3.960 0.024 0.000 0.260 147 G C -0.154 174.762 174.900 0.028 0.000 0.986 147 G CA 0.508 45.623 45.100 0.025 0.000 0.683 147 G HN 0.548 8.852 8.290 0.024 0.000 0.527 148 G N -2.153 106.669 108.800 0.036 0.000 2.171 148 G HA2 -0.419 3.844 3.960 0.046 0.000 0.238 148 G HA3 -0.419 3.559 3.960 0.030 0.000 0.238 148 G C -1.173 173.752 174.900 0.042 0.000 1.039 148 G CA -0.341 44.782 45.100 0.039 0.000 0.759 148 G HN 0.127 8.378 8.290 0.040 0.063 0.501 149 E N -0.495 119.736 120.200 0.052 0.000 2.248 149 E HA 0.355 4.731 4.350 0.045 0.000 0.267 149 E C -1.520 175.129 176.600 0.081 0.000 0.877 149 E CA -1.987 54.445 56.400 0.055 0.000 0.759 149 E CB 2.931 32.659 29.700 0.047 0.000 1.182 149 E HN -0.700 7.693 8.360 0.055 0.000 0.418 150 V N 6.671 126.635 119.914 0.083 0.000 2.387 150 V HA -0.111 4.101 4.120 0.154 0.000 0.260 150 V C -0.633 175.539 176.094 0.130 0.000 1.054 150 V CA 0.303 62.674 62.300 0.118 0.000 0.967 150 V CB -0.155 31.722 31.823 0.090 0.000 1.036 150 V HN 0.471 8.697 8.190 0.060 0.000 0.481 151 R N 7.538 128.126 120.500 0.146 0.000 2.295 151 R HA 0.266 4.696 4.340 0.149 0.000 0.324 151 R C -1.654 174.760 176.300 0.190 0.000 0.968 151 R CA -1.696 54.493 56.100 0.148 0.000 0.837 151 R CB 1.821 32.183 30.300 0.104 0.000 1.133 151 R HN -0.285 8.076 8.270 0.151 0.000 0.450 152 F N 6.650 126.634 119.950 0.058 0.000 2.390 152 F HA 0.072 4.642 4.527 0.072 0.000 0.361 152 F C -0.963 174.870 175.800 0.054 0.000 1.124 152 F CA -0.408 57.626 58.000 0.058 0.000 1.149 152 F CB 1.016 40.041 39.000 0.041 0.000 1.160 152 F HN 0.595 9.082 8.300 0.312 0.000 0.501 153 E N 9.580 129.557 120.200 -0.372 0.000 2.207 153 E HA 0.234 4.481 4.350 -0.172 0.000 0.250 153 E C -1.848 174.463 176.600 -0.483 0.000 0.890 153 E CA -1.647 54.575 56.400 -0.296 0.000 0.749 153 E CB 2.131 31.770 29.700 -0.102 0.000 1.193 153 E HN 0.362 8.509 8.360 -0.355 0.000 0.423 154 L N 7.355 128.274 121.223 -0.507 0.000 2.433 154 L HA 0.069 4.333 4.340 -0.395 -0.161 0.284 154 L C -0.642 176.161 176.870 -0.111 0.000 1.120 154 L CA -0.154 54.493 54.840 -0.321 0.000 0.879 154 L CB 0.006 41.994 42.059 -0.119 0.000 1.232 154 L HN 0.587 8.587 8.230 -0.382 0.000 0.454 155 K N 8.018 128.377 120.400 -0.069 0.000 2.172 155 K HA 0.308 4.621 4.320 -0.011 0.000 0.276 155 K C -0.786 175.836 176.600 0.037 0.000 1.013 155 K CA -0.968 55.316 56.287 -0.006 0.000 0.913 155 K CB 1.291 33.795 32.500 0.006 0.000 1.055 155 K HN 0.408 8.608 8.250 -0.083 0.000 0.461 156 T N 0.751 115.324 114.554 0.033 0.000 2.922 156 T HA 0.648 5.241 4.350 0.048 -0.214 0.285 156 T C -0.420 174.313 174.700 0.056 0.000 1.005 156 T CA -1.387 60.739 62.100 0.042 0.000 1.061 156 T CB 1.080 69.963 68.868 0.024 0.000 1.007 156 T HN 0.024 8.277 8.240 0.022 0.000 0.502 157 L N 0.000 121.265 121.223 0.071 0.000 2.949 157 L HA 0.000 4.370 4.340 0.051 0.000 0.249 157 L CA 0.000 54.878 54.840 0.064 0.000 0.813 157 L CB 0.000 42.122 42.059 0.105 0.000 0.961 157 L HN 0.000 8.272 8.230 0.070 0.000 0.502