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 2k3p_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGNYLGVSQN FGRIAPVTGG TAGISVGVPG YLRTPSSTIL APSNAQIISL DATA SEQUENCE GLQTTLAPVL SSSGLSSASA SARVSSLAQS LASALSTSRG TLSLSTFLNL DATA SEQUENCE LSSISSEIRA STSLDGTQAT VEVLLEALAA LLQVINGAQI TDVNVSSVPS DATA SEQUENCE VNAALVSALV A 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 S HA 0.000 4.499 4.470 0.049 0.000 0.327 1 S C 0.000 174.643 174.600 0.072 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.214 63.200 0.024 0.000 0.593 2 G N 0.365 109.214 108.800 0.081 0.000 2.730 2 G HA2 0.245 4.328 3.960 0.204 0.000 0.291 2 G HA3 0.245 4.412 3.960 0.344 0.000 0.291 2 G C -0.649 174.228 174.900 -0.038 0.000 1.456 2 G CA 0.082 45.278 45.100 0.160 0.000 0.996 2 G HN 0.026 8.340 8.290 0.040 0.000 0.528 3 N N 1.489 120.192 118.700 0.005 0.000 2.336 3 N HA 0.031 4.694 4.740 -0.127 0.000 0.189 3 N C -0.297 175.133 175.510 -0.134 0.000 1.113 3 N CA -0.215 52.795 53.050 -0.067 0.000 0.858 3 N CB 1.009 39.504 38.487 0.014 0.000 0.970 3 N HN 0.462 8.891 8.380 0.082 0.000 0.471 4 Y N 0.056 120.289 120.300 -0.110 0.000 2.815 4 Y HA -0.257 4.182 4.550 -0.184 0.000 0.346 4 Y C 0.198 175.907 175.900 -0.319 0.000 1.267 4 Y CA -1.055 56.938 58.100 -0.179 0.000 1.604 4 Y CB -1.408 36.981 38.460 -0.119 0.000 1.218 4 Y HN -0.460 7.862 8.280 0.181 0.067 0.527 5 L N 6.302 127.138 121.223 -0.645 0.000 4.111 5 L HA -0.416 2.387 4.340 -2.561 0.000 0.428 5 L C 0.298 176.610 176.870 -0.930 0.000 1.149 5 L CA 0.363 54.452 54.840 -1.252 0.000 0.981 5 L CB -0.547 41.132 42.059 -0.633 0.000 1.914 5 L HN 0.751 8.658 8.230 -0.539 0.000 1.016 6 G N -2.269 106.202 108.800 -0.548 0.000 2.393 6 G HA2 -0.395 3.429 3.960 -0.226 0.000 0.304 6 G HA3 -0.395 3.566 3.960 0.002 0.000 0.304 6 G C 0.585 175.318 174.900 -0.278 0.000 0.977 6 G CA 1.030 45.990 45.100 -0.233 0.000 0.803 6 G HN 0.106 7.928 8.290 -0.530 0.150 0.511 7 V N -6.141 113.489 119.914 -0.472 0.000 2.112 7 V HA -0.472 3.414 4.120 -0.390 0.000 0.103 7 V C -0.536 175.469 176.094 -0.149 0.000 0.457 7 V CA 1.885 63.983 62.300 -0.337 0.000 1.359 7 V CB -1.337 30.315 31.823 -0.285 0.000 1.601 7 V HN -0.097 7.625 8.190 -0.701 0.047 0.928 8 S N -2.475 113.171 115.700 -0.090 0.000 2.542 8 S HA 0.177 4.649 4.470 0.004 0.000 0.276 8 S C -0.749 173.935 174.600 0.140 0.000 1.148 8 S CA -1.024 57.184 58.200 0.012 0.000 0.886 8 S CB 1.593 64.802 63.200 0.015 0.000 1.109 8 S HN -0.463 7.688 8.310 -0.126 0.084 0.458 9 Q N 5.722 125.615 119.800 0.155 0.000 2.368 9 Q HA -0.288 4.314 4.340 0.437 0.000 0.210 9 Q C 1.209 177.321 176.000 0.186 0.000 0.982 9 Q CA 2.808 58.759 55.803 0.246 0.000 0.884 9 Q CB -0.147 28.668 28.738 0.128 0.000 0.933 9 Q HN 0.649 8.972 8.270 0.089 0.000 0.460 10 N N -0.062 118.707 118.700 0.115 0.000 2.585 10 N HA -0.240 4.490 4.740 -0.016 0.000 0.188 10 N C 1.620 177.140 175.510 0.017 0.000 1.102 10 N CA 1.742 54.814 53.050 0.035 0.000 0.920 10 N CB -0.074 38.430 38.487 0.029 0.000 0.963 10 N HN -0.653 7.740 8.380 0.108 0.052 0.447 11 F N -1.464 118.466 119.950 -0.033 0.000 2.449 11 F HA -0.161 4.343 4.527 -0.039 0.000 0.299 11 F C 1.300 177.086 175.800 -0.023 0.000 1.092 11 F CA 0.507 58.486 58.000 -0.036 0.000 1.446 11 F CB -1.129 37.841 39.000 -0.049 0.000 1.084 11 F HN -0.182 8.315 8.300 0.442 0.068 0.567 12 G N -0.006 108.342 108.800 -0.755 0.000 2.501 12 G HA2 -0.345 3.143 3.960 -0.786 0.000 0.220 12 G HA3 -0.345 3.309 3.960 -0.511 0.000 0.220 12 G C 0.101 174.848 174.900 -0.255 0.000 1.114 12 G CA 1.222 45.962 45.100 -0.599 0.000 0.757 12 G HN 0.033 7.844 8.290 -0.697 0.060 0.559 13 R N -2.068 118.341 120.500 -0.152 0.000 2.577 13 R HA 0.204 4.502 4.340 -0.070 0.000 0.344 13 R C -0.505 175.778 176.300 -0.028 0.000 1.037 13 R CA -0.351 55.705 56.100 -0.073 0.000 1.102 13 R CB 0.500 30.764 30.300 -0.060 0.000 1.313 13 R HN -0.739 7.382 8.270 -0.153 0.057 0.561 14 I N 2.266 122.835 120.570 -0.003 0.000 2.502 14 I HA 0.035 4.219 4.170 0.023 0.000 0.276 14 I C -0.861 175.295 176.117 0.064 0.000 1.057 14 I CA -0.730 60.594 61.300 0.040 0.000 1.163 14 I CB -0.474 37.566 38.000 0.068 0.000 1.288 14 I HN -0.233 7.792 8.210 -0.023 0.172 0.479 15 A N 8.308 131.151 122.820 0.039 0.000 2.455 15 A HA 0.072 4.423 4.320 0.052 0.000 0.244 15 A C -0.939 176.676 177.584 0.050 0.000 1.099 15 A CA -1.217 50.846 52.037 0.043 0.000 0.786 15 A CB -0.641 18.374 19.000 0.024 0.000 1.051 15 A HN 0.304 8.468 8.150 0.022 0.000 0.508 16 P HA -0.046 4.402 4.420 0.047 0.000 0.235 16 P C -1.092 176.227 177.300 0.031 0.000 1.765 16 P CA -0.566 62.560 63.100 0.043 0.000 1.034 16 P CB -1.901 29.826 31.700 0.045 0.000 1.984 17 V N 5.084 125.014 119.914 0.027 0.000 2.588 17 V HA -0.113 4.018 4.120 0.018 0.000 0.329 17 V C -0.687 175.418 176.094 0.019 0.000 1.688 17 V CA 0.143 62.455 62.300 0.020 0.000 1.686 17 V CB -2.847 28.986 31.823 0.016 0.000 1.383 17 V HN 0.010 8.154 8.190 0.030 0.063 0.492 18 T N -1.199 113.369 114.554 0.022 0.000 2.952 18 T HA 0.206 4.569 4.350 0.021 0.000 0.305 18 T C -0.435 174.278 174.700 0.022 0.000 1.064 18 T CA -0.576 61.538 62.100 0.024 0.000 1.008 18 T CB 2.351 71.237 68.868 0.031 0.000 1.078 18 T HN -0.341 7.813 8.240 0.024 0.100 0.459 19 G N 3.935 112.747 108.800 0.020 0.000 2.674 19 G HA2 -0.215 3.755 3.960 0.016 0.000 0.686 19 G HA3 -0.215 3.755 3.960 0.017 0.000 0.686 19 G C -1.130 173.778 174.900 0.014 0.000 1.195 19 G CA -0.643 44.467 45.100 0.017 0.000 0.776 19 G HN 0.194 8.495 8.290 0.019 0.000 0.654 20 G N 0.570 109.377 108.800 0.012 0.000 3.819 20 G HA2 -0.023 3.944 3.960 0.010 0.000 0.210 20 G HA3 -0.023 3.944 3.960 0.010 0.000 0.210 20 G C -0.664 174.243 174.900 0.010 0.000 1.018 20 G CA 0.044 45.150 45.100 0.011 0.000 0.882 20 G HN -0.083 8.215 8.290 0.013 0.000 0.377 21 T N 5.020 119.580 114.554 0.010 0.000 2.761 21 T HA -0.081 4.275 4.350 0.010 0.000 0.287 21 T C -0.345 174.361 174.700 0.010 0.000 0.931 21 T CA 0.706 62.812 62.100 0.010 0.000 1.164 21 T CB -0.015 68.859 68.868 0.010 0.000 0.876 21 T HN -0.098 8.149 8.240 0.011 0.000 0.534 22 A N 8.360 131.186 122.820 0.011 0.000 3.012 22 A HA 0.289 4.616 4.320 0.011 0.000 0.295 22 A C 0.010 177.601 177.584 0.012 0.000 1.338 22 A CA -0.455 51.589 52.037 0.012 0.000 0.981 22 A CB -0.042 18.965 19.000 0.013 0.000 1.091 22 A HN 0.675 8.831 8.150 0.011 0.000 0.602 23 G N 0.570 109.376 108.800 0.010 0.000 2.564 23 G HA2 -0.355 3.610 3.960 0.008 0.000 0.273 23 G HA3 -0.355 3.611 3.960 0.009 0.000 0.273 23 G C 0.360 175.267 174.900 0.011 0.000 1.242 23 G CA 0.233 45.339 45.100 0.010 0.000 0.951 23 G HN -0.627 7.589 8.290 0.010 0.080 0.564 24 I N -3.511 117.067 120.570 0.012 0.000 3.369 24 I HA -0.068 4.110 4.170 0.013 0.000 0.288 24 I C -0.241 175.889 176.117 0.021 0.000 1.321 24 I CA 1.699 63.008 61.300 0.015 0.000 1.358 24 I CB -0.248 37.760 38.000 0.013 0.000 1.038 24 I HN -0.069 8.147 8.210 0.010 0.000 0.516 25 S N 0.780 116.494 115.700 0.022 0.000 2.474 25 S HA 0.164 4.654 4.470 0.032 0.000 0.224 25 S C -0.694 173.919 174.600 0.021 0.000 1.209 25 S CA -0.978 57.239 58.200 0.028 0.000 1.212 25 S CB 0.713 63.936 63.200 0.039 0.000 1.137 25 S HN -0.724 7.483 8.310 0.019 0.114 0.446 26 V N 3.654 123.578 119.914 0.016 0.000 2.519 26 V HA -0.365 3.762 4.120 0.012 0.000 0.258 26 V C 1.417 177.517 176.094 0.010 0.000 0.989 26 V CA 1.575 63.883 62.300 0.012 0.000 1.170 26 V CB -2.505 29.324 31.823 0.010 0.000 1.066 26 V HN 0.254 8.454 8.190 0.016 0.000 0.469 27 G N 8.644 117.450 108.800 0.010 0.000 2.283 27 G HA2 -0.355 3.609 3.960 0.007 0.000 0.280 27 G HA3 -0.355 3.608 3.960 0.004 0.000 0.280 27 G C -0.999 173.904 174.900 0.005 0.000 1.029 27 G CA 0.607 45.711 45.100 0.007 0.000 0.840 27 G HN 0.454 8.750 8.290 0.011 0.000 0.505 28 V N 0.744 120.664 119.914 0.010 0.000 2.464 28 V HA 0.321 4.438 4.120 -0.004 0.000 0.255 28 V C -1.517 174.590 176.094 0.021 0.000 0.946 28 V CA -3.262 59.043 62.300 0.008 0.000 0.988 28 V CB 0.796 32.624 31.823 0.008 0.000 1.210 28 V HN -0.638 7.535 8.190 0.016 0.027 0.523 29 P HA 0.033 4.494 4.420 0.068 0.000 0.213 29 P C 1.238 178.560 177.300 0.036 0.000 1.169 29 P CA 0.820 63.945 63.100 0.042 0.000 0.885 29 P CB 0.597 32.314 31.700 0.028 0.000 0.779 30 G N -1.479 107.293 108.800 -0.047 0.000 4.728 30 G HA2 -0.365 3.506 3.960 -0.148 0.000 0.233 30 G HA3 -0.365 3.419 3.960 -0.294 0.000 0.233 30 G C 1.830 176.623 174.900 -0.178 0.000 1.486 30 G CA 1.715 46.712 45.100 -0.172 0.000 1.349 30 G HN 0.273 8.540 8.290 -0.037 0.000 0.779 31 Y N 1.287 121.581 120.300 -0.010 0.000 2.333 31 Y HA -0.171 4.371 4.550 -0.013 0.000 0.290 31 Y C 0.957 176.848 175.900 -0.014 0.000 1.144 31 Y CA 1.839 59.932 58.100 -0.011 0.000 1.228 31 Y CB 0.413 38.868 38.460 -0.009 0.000 0.985 31 Y HN -0.294 7.915 8.280 -0.040 0.047 0.542 32 L N -3.321 117.976 121.223 0.124 0.000 2.559 32 L HA 0.207 4.577 4.340 0.050 0.000 0.276 32 L C -0.859 176.033 176.870 0.036 0.000 1.457 32 L CA -0.464 54.417 54.840 0.068 0.000 0.708 32 L CB 0.425 42.527 42.059 0.071 0.000 0.987 32 L HN -0.856 7.407 8.230 0.123 0.040 0.518 33 R N 2.835 123.344 120.500 0.015 0.000 4.806 33 R HA -0.068 4.276 4.340 0.006 0.000 0.194 33 R C -0.491 175.809 176.300 0.001 0.000 2.211 33 R CA -0.862 55.239 56.100 0.002 0.000 1.801 33 R CB -1.742 28.549 30.300 -0.015 0.000 1.251 33 R HN 0.313 8.589 8.270 0.008 0.000 0.747 34 T N 6.045 120.602 114.554 0.006 0.000 2.891 34 T HA -0.185 4.165 4.350 0.000 0.000 0.296 34 T C -1.076 173.625 174.700 0.001 0.000 1.025 34 T CA 1.012 63.114 62.100 0.003 0.000 1.149 34 T CB -0.085 68.786 68.868 0.006 0.000 1.007 34 T HN -0.200 7.946 8.240 0.012 0.102 0.528 35 P HA 0.033 4.451 4.420 -0.003 0.000 0.251 35 P C -1.302 175.998 177.300 0.000 0.000 1.251 35 P CA 0.464 63.563 63.100 -0.002 0.000 0.763 35 P CB 0.205 31.902 31.700 -0.004 0.000 1.067 36 S N -1.992 113.709 115.700 0.002 0.000 2.537 36 S HA 0.131 4.603 4.470 0.003 0.000 0.270 36 S C -0.460 174.143 174.600 0.005 0.000 1.142 36 S CA -0.985 57.217 58.200 0.003 0.000 0.870 36 S CB 1.601 64.803 63.200 0.004 0.000 1.112 36 S HN -0.916 7.276 8.310 0.002 0.119 0.466 37 S N 5.271 120.974 115.700 0.006 0.000 3.033 37 S HA 0.072 4.547 4.470 0.008 0.000 0.258 37 S C -0.590 174.015 174.600 0.007 0.000 1.207 37 S CA 0.951 59.155 58.200 0.007 0.000 1.248 37 S CB -0.619 62.586 63.200 0.008 0.000 0.932 37 S HN 0.622 8.936 8.310 0.006 0.000 0.472 38 T N 2.669 117.227 114.554 0.007 0.000 3.697 38 T HA 0.141 4.495 4.350 0.006 0.000 0.260 38 T C -0.365 174.338 174.700 0.005 0.000 0.998 38 T CA -0.555 61.549 62.100 0.006 0.000 1.128 38 T CB 0.450 69.321 68.868 0.005 0.000 1.082 38 T HN -0.309 7.836 8.240 0.006 0.098 0.541 39 I N -1.032 119.542 120.570 0.006 0.000 4.810 39 I HA -0.536 3.639 4.170 0.008 0.000 0.042 39 I C -1.266 174.854 176.117 0.006 0.000 0.632 39 I CA 3.246 64.550 61.300 0.006 0.000 0.518 39 I CB -1.117 36.885 38.000 0.004 0.000 0.518 39 I HN -0.311 7.903 8.210 0.007 0.000 0.154 40 L N -0.806 120.419 121.223 0.004 0.000 2.784 40 L HA 0.316 4.658 4.340 0.003 0.000 0.241 40 L C -0.298 176.574 176.870 0.003 0.000 1.352 40 L CA -1.586 53.256 54.840 0.003 0.000 0.911 40 L CB 0.080 42.140 42.059 0.002 0.000 1.227 40 L HN -0.341 7.863 8.230 0.004 0.028 0.501 41 A N 1.449 124.271 122.820 0.003 0.000 1.958 41 A HA -0.131 4.191 4.320 0.003 0.000 0.221 41 A C -0.057 177.528 177.584 0.002 0.000 1.178 41 A CA 2.837 54.876 52.037 0.003 0.000 0.642 41 A CB -1.870 17.132 19.000 0.003 0.000 0.816 41 A HN 0.348 8.500 8.150 0.004 0.000 0.453 42 P HA -0.036 4.385 4.420 0.001 0.000 0.261 42 P C -1.243 176.058 177.300 0.001 0.000 1.650 42 P CA -1.120 61.981 63.100 0.000 0.000 0.846 42 P CB -2.235 29.463 31.700 -0.002 0.000 1.758 43 S N 2.100 117.802 115.700 0.002 0.000 3.007 43 S HA -0.294 4.177 4.470 0.003 0.000 0.312 43 S C -0.141 174.462 174.600 0.004 0.000 1.068 43 S CA 0.630 58.831 58.200 0.003 0.000 1.597 43 S CB -0.521 62.680 63.200 0.003 0.000 1.495 43 S HN -0.272 7.928 8.310 0.002 0.112 0.612 44 N N 1.650 120.353 118.700 0.004 0.000 2.702 44 N HA -0.403 4.341 4.740 0.006 0.000 0.255 44 N C -1.517 173.997 175.510 0.006 0.000 0.983 44 N CA 1.207 54.261 53.050 0.006 0.000 0.768 44 N CB -2.338 36.153 38.487 0.007 0.000 0.918 44 N HN 0.080 8.462 8.380 0.004 0.000 0.540 45 A N -1.189 121.634 122.820 0.005 0.000 1.936 45 A HA 0.113 4.436 4.320 0.006 0.000 0.197 45 A C 0.072 177.659 177.584 0.005 0.000 2.189 45 A CA 1.086 53.126 52.037 0.005 0.000 1.491 45 A CB 0.657 19.660 19.000 0.004 0.000 1.021 45 A HN -0.138 7.889 8.150 0.004 0.125 0.537 46 Q N 0.752 120.554 119.800 0.003 0.000 2.152 46 Q HA -0.312 4.029 4.340 0.002 0.000 0.206 46 Q C 1.930 177.930 176.000 -0.001 0.000 0.985 46 Q CA 2.651 58.455 55.803 0.001 0.000 0.863 46 Q CB -0.183 28.554 28.738 -0.001 0.000 0.904 46 Q HN 0.168 8.439 8.270 0.002 0.000 0.422 47 I N -3.191 117.377 120.570 -0.002 0.000 2.830 47 I HA -0.215 3.947 4.170 -0.013 0.000 0.263 47 I C 0.640 176.759 176.117 0.003 0.000 1.230 47 I CA 1.258 62.555 61.300 -0.006 0.000 1.480 47 I CB 0.342 38.337 38.000 -0.009 0.000 1.095 47 I HN -0.578 7.631 8.210 -0.001 0.000 0.455 48 I N -1.953 118.623 120.570 0.009 0.000 3.603 48 I HA -0.029 4.155 4.170 0.024 0.000 0.297 48 I C 1.087 177.215 176.117 0.019 0.000 1.269 48 I CA -0.001 61.309 61.300 0.017 0.000 1.361 48 I CB -0.900 37.109 38.000 0.016 0.000 1.063 48 I HN -0.376 7.672 8.210 0.007 0.167 0.448 49 S N 2.170 117.879 115.700 0.014 0.000 2.442 49 S HA -0.262 4.217 4.470 0.015 0.000 0.236 49 S C 1.836 176.449 174.600 0.021 0.000 1.007 49 S CA 3.511 61.720 58.200 0.015 0.000 0.965 49 S CB -0.452 62.754 63.200 0.009 0.000 0.773 49 S HN -0.288 7.904 8.310 0.009 0.124 0.504 50 L N -1.423 119.814 121.223 0.024 0.000 2.362 50 L HA -0.222 4.143 4.340 0.041 0.000 0.219 50 L C 0.747 177.655 176.870 0.063 0.000 1.134 50 L CA 2.159 57.024 54.840 0.042 0.000 0.807 50 L CB -0.497 41.581 42.059 0.033 0.000 0.927 50 L HN -0.291 7.915 8.230 0.018 0.035 0.447 51 G N -2.539 106.291 108.800 0.050 0.000 2.692 51 G HA2 0.008 4.000 3.960 0.053 0.000 0.209 51 G HA3 0.008 3.994 3.960 0.043 0.000 0.209 51 G C 0.968 175.886 174.900 0.031 0.000 1.166 51 G CA 0.865 45.992 45.100 0.046 0.000 0.844 51 G HN -0.289 7.838 8.290 0.039 0.187 0.596 52 L N 1.818 123.056 121.223 0.024 0.000 2.081 52 L HA -0.507 3.843 4.340 0.017 0.000 0.212 52 L C 1.733 178.613 176.870 0.017 0.000 1.080 52 L CA 3.211 58.061 54.840 0.018 0.000 0.754 52 L CB -0.449 41.619 42.059 0.015 0.000 0.893 52 L HN 0.443 8.587 8.230 0.025 0.101 0.433 53 Q N -1.239 118.572 119.800 0.019 0.000 2.096 53 Q HA -0.352 3.997 4.340 0.014 0.000 0.204 53 Q C 2.544 178.555 176.000 0.018 0.000 0.982 53 Q CA 3.370 59.183 55.803 0.017 0.000 0.850 53 Q CB -0.280 28.470 28.738 0.019 0.000 0.901 53 Q HN -0.262 8.009 8.270 0.021 0.012 0.422 54 T N -1.898 112.669 114.554 0.022 0.000 3.035 54 T HA -0.090 4.270 4.350 0.017 0.000 0.259 54 T C 1.441 176.150 174.700 0.015 0.000 1.078 54 T CA 1.994 64.106 62.100 0.020 0.000 1.132 54 T CB -0.232 68.651 68.868 0.025 0.000 0.900 54 T HN -0.145 8.017 8.240 0.026 0.093 0.480 55 T N 2.800 117.364 114.554 0.016 0.000 2.708 55 T HA -0.273 4.147 4.350 0.011 -0.064 0.266 55 T C 1.125 175.830 174.700 0.010 0.000 1.037 55 T CA 4.008 66.116 62.100 0.012 0.000 1.146 55 T CB 0.217 69.093 68.868 0.013 0.000 0.865 55 T HN -0.014 8.130 8.240 0.020 0.108 0.435 56 L N -1.950 119.279 121.223 0.010 0.000 2.529 56 L HA 0.176 4.521 4.340 0.007 0.000 0.223 56 L C 1.139 178.014 176.870 0.008 0.000 1.113 56 L CA -0.174 54.671 54.840 0.008 0.000 0.861 56 L CB -1.035 41.029 42.059 0.008 0.000 1.012 56 L HN 0.144 8.381 8.230 0.012 0.000 0.461 57 A N 1.477 124.303 122.820 0.009 0.000 1.873 57 A HA -0.193 4.132 4.320 0.008 0.000 0.218 57 A C -1.209 176.379 177.584 0.006 0.000 1.193 57 A CA 4.953 56.995 52.037 0.008 0.000 0.629 57 A CB -2.767 16.239 19.000 0.010 0.000 0.826 57 A HN -0.095 7.964 8.150 0.011 0.098 0.447 58 P HA -0.138 4.284 4.420 0.004 0.000 0.219 58 P C 0.605 177.907 177.300 0.004 0.000 1.150 58 P CA 2.226 65.329 63.100 0.004 0.000 0.814 58 P CB -0.346 31.356 31.700 0.004 0.000 0.787 59 V N -2.860 117.056 119.914 0.005 0.000 2.427 59 V HA -0.277 3.845 4.120 0.004 0.000 0.248 59 V C 1.969 178.066 176.094 0.004 0.000 1.051 59 V CA 3.161 65.464 62.300 0.004 0.000 1.048 59 V CB -0.777 31.049 31.823 0.005 0.000 0.666 59 V HN -0.327 7.770 8.190 0.005 0.096 0.456 60 L N -4.500 116.726 121.223 0.005 0.000 2.249 60 L HA 0.149 4.491 4.340 0.004 0.000 0.207 60 L C 1.173 178.045 176.870 0.004 0.000 1.090 60 L CA 2.006 56.849 54.840 0.004 0.000 0.802 60 L CB 0.179 42.241 42.059 0.005 0.000 0.947 60 L HN 0.041 8.274 8.230 0.005 0.000 0.453 61 S N 1.067 116.770 115.700 0.004 0.000 2.677 61 S HA 0.113 4.586 4.470 0.004 0.000 0.246 61 S C -0.830 173.772 174.600 0.003 0.000 1.005 61 S CA -0.112 58.090 58.200 0.004 0.000 1.062 61 S CB -0.486 62.716 63.200 0.004 0.000 0.778 61 S HN -0.349 7.964 8.310 0.005 0.000 0.461 62 S N -0.722 114.979 115.700 0.003 0.000 3.766 62 S HA -0.317 4.154 4.470 0.002 0.000 0.416 62 S C -0.446 174.155 174.600 0.002 0.000 0.902 62 S CA 0.510 58.711 58.200 0.002 0.000 1.283 62 S CB -1.199 62.002 63.200 0.002 0.000 0.891 62 S HN -0.567 7.640 8.310 0.003 0.105 0.556 63 S N -1.514 114.187 115.700 0.002 0.000 3.832 63 S HA -0.195 4.298 4.470 0.002 -0.021 0.719 63 S C 0.926 175.527 174.600 0.002 0.000 1.382 63 S CA 0.237 58.439 58.200 0.002 0.000 1.406 63 S CB 0.459 63.660 63.200 0.002 0.000 0.425 63 S HN -0.173 8.139 8.310 0.003 0.000 0.834 64 G N 1.544 110.345 108.800 0.002 0.000 3.392 64 G HA2 0.044 4.005 3.960 0.002 0.000 0.247 64 G HA3 0.044 4.004 3.960 0.001 0.000 0.247 64 G C -0.827 174.073 174.900 0.001 0.000 1.161 64 G CA -0.466 44.635 45.100 0.001 0.000 1.739 64 G HN 0.196 8.487 8.290 0.001 0.000 0.619 65 L N -0.558 120.666 121.223 0.001 0.000 2.474 65 L HA -0.128 4.213 4.340 0.000 0.000 0.259 65 L C 0.725 177.595 176.870 0.001 0.000 1.232 65 L CA -0.033 54.808 54.840 0.001 0.000 0.821 65 L CB 0.676 42.736 42.059 0.001 0.000 1.108 65 L HN -0.455 7.679 8.230 0.001 0.096 0.495 66 S N 0.674 116.374 115.700 0.000 0.000 3.054 66 S HA -0.156 4.314 4.470 -0.000 0.000 0.243 66 S C -0.607 173.994 174.600 0.001 0.000 1.013 66 S CA 1.680 59.880 58.200 0.000 0.000 1.119 66 S CB -0.707 62.493 63.200 0.000 0.000 0.838 66 S HN 0.371 8.681 8.310 0.000 0.000 0.505 67 S N 0.117 115.817 115.700 0.001 0.000 3.364 67 S HA -0.090 4.381 4.470 0.002 0.000 0.257 67 S C 0.371 174.973 174.600 0.002 0.000 1.098 67 S CA 1.158 59.359 58.200 0.002 0.000 0.888 67 S CB -0.040 63.161 63.200 0.002 0.000 0.925 67 S HN 0.012 8.188 8.310 0.001 0.135 0.442 68 A N 3.289 126.111 122.820 0.002 0.000 1.933 68 A HA -0.305 4.018 4.320 0.004 0.000 0.218 68 A C 1.773 179.359 177.584 0.003 0.000 1.175 68 A CA 2.834 54.873 52.037 0.003 0.000 0.628 68 A CB -0.646 18.356 19.000 0.003 0.000 0.814 68 A HN 0.556 8.707 8.150 0.002 0.000 0.444 69 S N -0.704 114.997 115.700 0.002 0.000 2.402 69 S HA -0.425 4.046 4.470 0.002 0.000 0.229 69 S C 1.768 176.369 174.600 0.002 0.000 1.021 69 S CA 3.554 61.755 58.200 0.001 0.000 0.974 69 S CB -0.158 63.042 63.200 -0.000 0.000 0.800 69 S HN -0.303 8.008 8.310 0.002 0.000 0.484 70 A N 1.878 124.699 122.820 0.002 0.000 1.872 70 A HA -0.256 4.065 4.320 0.002 0.000 0.214 70 A C 1.470 179.057 177.584 0.005 0.000 1.187 70 A CA 2.635 54.673 52.037 0.003 0.000 0.614 70 A CB -0.817 18.184 19.000 0.002 0.000 0.826 70 A HN 0.088 8.239 8.150 0.002 0.000 0.442 71 S N -0.910 114.793 115.700 0.005 0.000 2.374 71 S HA -0.442 4.032 4.470 0.007 0.000 0.227 71 S C 2.050 176.655 174.600 0.009 0.000 1.037 71 S CA 3.187 61.391 58.200 0.007 0.000 1.024 71 S CB -0.228 62.976 63.200 0.006 0.000 0.861 71 S HN 0.081 8.394 8.310 0.004 0.000 0.456 72 A N 0.584 123.409 122.820 0.008 0.000 1.865 72 A HA -0.338 3.989 4.320 0.012 0.000 0.217 72 A C 1.850 179.442 177.584 0.014 0.000 1.191 72 A CA 3.563 55.606 52.037 0.010 0.000 0.623 72 A CB -0.697 18.307 19.000 0.008 0.000 0.826 72 A HN 0.261 8.415 8.150 0.006 0.000 0.444 73 R N -2.689 117.818 120.500 0.011 0.000 2.073 73 R HA -0.264 4.087 4.340 0.017 0.000 0.229 73 R C 2.535 178.845 176.300 0.017 0.000 1.120 73 R CA 2.994 59.101 56.100 0.013 0.000 0.967 73 R CB -0.277 30.026 30.300 0.005 0.000 0.862 73 R HN -0.634 7.640 8.270 0.008 0.000 0.436 74 V N 0.709 120.631 119.914 0.014 0.000 2.407 74 V HA -0.425 3.705 4.120 0.016 0.000 0.248 74 V C 1.640 177.744 176.094 0.018 0.000 1.055 74 V CA 4.176 66.485 62.300 0.015 0.000 1.049 74 V CB -0.942 30.888 31.823 0.011 0.000 0.662 74 V HN 0.398 8.594 8.190 0.011 0.000 0.455 75 S N -0.146 115.564 115.700 0.017 0.000 2.368 75 S HA -0.375 4.104 4.470 0.016 0.000 0.225 75 S C 2.271 176.886 174.600 0.025 0.000 1.030 75 S CA 3.702 61.913 58.200 0.018 0.000 0.999 75 S CB -0.467 62.742 63.200 0.016 0.000 0.844 75 S HN 0.443 8.654 8.310 0.015 0.107 0.459 76 S N 3.320 119.039 115.700 0.032 0.000 2.382 76 S HA -0.283 4.342 4.470 0.046 -0.128 0.228 76 S C 2.295 176.927 174.600 0.054 0.000 1.027 76 S CA 3.788 62.017 58.200 0.048 0.000 0.991 76 S CB 0.059 63.296 63.200 0.061 0.000 0.823 76 S HN -0.480 7.848 8.310 0.029 0.000 0.469 77 L N 0.670 121.920 121.223 0.046 0.000 2.093 77 L HA -0.287 4.088 4.340 0.059 0.000 0.208 77 L C 1.575 178.464 176.870 0.031 0.000 1.085 77 L CA 3.144 58.010 54.840 0.044 0.000 0.755 77 L CB -0.311 41.769 42.059 0.035 0.000 0.904 77 L HN -0.156 8.097 8.230 0.038 0.000 0.435 78 A N -0.994 121.840 122.820 0.024 0.000 1.873 78 A HA -0.378 3.951 4.320 0.015 0.000 0.215 78 A C 1.576 179.170 177.584 0.015 0.000 1.186 78 A CA 3.147 55.195 52.037 0.017 0.000 0.616 78 A CB -0.700 18.308 19.000 0.014 0.000 0.823 78 A HN 0.280 8.340 8.150 0.024 0.104 0.442 79 Q N -1.058 118.753 119.800 0.018 0.000 2.224 79 Q HA -0.351 3.994 4.340 0.009 0.000 0.203 79 Q C 2.106 178.113 176.000 0.011 0.000 0.970 79 Q CA 2.870 58.681 55.803 0.014 0.000 0.865 79 Q CB -0.494 28.253 28.738 0.016 0.000 0.922 79 Q HN 0.475 8.652 8.270 0.022 0.107 0.445 80 S N 0.937 116.650 115.700 0.021 0.000 2.359 80 S HA -0.337 4.133 4.470 0.001 0.000 0.224 80 S C 2.133 176.735 174.600 0.004 0.000 1.035 80 S CA 3.224 61.434 58.200 0.016 0.000 1.018 80 S CB -0.252 62.975 63.200 0.045 0.000 0.876 80 S HN -0.141 7.993 8.310 0.033 0.195 0.448 81 L N 1.647 122.875 121.223 0.008 0.000 2.027 81 L HA -0.119 4.379 4.340 0.000 -0.157 0.206 81 L C 1.419 178.288 176.870 -0.002 0.000 1.074 81 L CA 3.021 57.863 54.840 0.003 0.000 0.745 81 L CB 0.074 42.136 42.059 0.006 0.000 0.898 81 L HN -0.817 7.422 8.230 0.015 0.000 0.433 82 A N -1.939 120.880 122.820 -0.001 0.000 1.940 82 A HA -0.450 3.868 4.320 -0.003 0.000 0.219 82 A C 1.871 179.450 177.584 -0.008 0.000 1.176 82 A CA 3.026 55.061 52.037 -0.003 0.000 0.631 82 A CB -0.868 18.132 19.000 -0.000 0.000 0.814 82 A HN -0.049 8.103 8.150 0.003 0.000 0.446 83 S N -2.330 113.363 115.700 -0.011 0.000 2.382 83 S HA -0.416 4.043 4.470 -0.018 0.000 0.228 83 S C 1.640 176.225 174.600 -0.024 0.000 1.027 83 S CA 2.462 60.650 58.200 -0.020 0.000 0.991 83 S CB -0.156 63.026 63.200 -0.029 0.000 0.823 83 S HN 0.272 8.467 8.310 -0.008 0.110 0.469 84 A N 0.681 123.487 122.820 -0.022 0.000 1.930 84 A HA -0.146 4.291 4.320 -0.028 -0.134 0.217 84 A C 1.849 179.422 177.584 -0.019 0.000 1.175 84 A CA 2.292 54.316 52.037 -0.022 0.000 0.627 84 A CB -0.516 18.473 19.000 -0.018 0.000 0.815 84 A HN -0.748 7.288 8.150 -0.018 0.104 0.443 85 L N -4.873 116.341 121.223 -0.014 0.000 2.362 85 L HA -0.162 4.170 4.340 -0.014 0.000 0.219 85 L C 0.331 177.192 176.870 -0.014 0.000 1.134 85 L CA 1.468 56.300 54.840 -0.013 0.000 0.807 85 L CB -0.213 41.840 42.059 -0.009 0.000 0.927 85 L HN -0.496 7.641 8.230 -0.012 0.086 0.447 86 S N -1.518 114.173 115.700 -0.016 0.000 2.414 86 S HA 0.103 4.564 4.470 -0.014 0.000 0.267 86 S C 0.039 174.627 174.600 -0.020 0.000 1.165 86 S CA -0.384 57.806 58.200 -0.016 0.000 1.028 86 S CB 0.992 64.183 63.200 -0.014 0.000 1.154 86 S HN -0.952 7.189 8.310 -0.016 0.160 0.472 87 T N 2.852 117.394 114.554 -0.020 0.000 2.759 87 T HA -0.188 4.148 4.350 -0.023 0.000 0.269 87 T C 0.547 175.231 174.700 -0.027 0.000 1.042 87 T CA 2.593 64.679 62.100 -0.022 0.000 1.140 87 T CB 0.063 68.921 68.868 -0.017 0.000 0.864 87 T HN 0.086 8.316 8.240 -0.017 0.000 0.455 88 S N 0.272 115.953 115.700 -0.031 0.000 2.632 88 S HA -0.026 4.422 4.470 -0.037 0.000 0.267 88 S C 0.031 174.608 174.600 -0.038 0.000 1.193 88 S CA 0.309 58.486 58.200 -0.039 0.000 1.003 88 S CB 0.671 63.840 63.200 -0.052 0.000 1.073 88 S HN -0.690 7.577 8.310 -0.029 0.026 0.553 89 R N -0.271 120.203 120.500 -0.043 0.000 2.734 89 R HA 0.252 4.574 4.340 -0.030 0.000 0.395 89 R C -0.703 175.574 176.300 -0.038 0.000 1.096 89 R CA -1.067 55.012 56.100 -0.035 0.000 1.071 89 R CB -0.159 30.123 30.300 -0.030 0.000 1.348 89 R HN 0.340 8.578 8.270 -0.053 0.000 0.600 90 G N -0.690 108.081 108.800 -0.049 0.000 2.221 90 G HA2 -0.452 3.585 3.960 -0.055 0.000 0.265 90 G HA3 -0.452 3.492 3.960 -0.026 0.000 0.265 90 G C -0.770 174.074 174.900 -0.093 0.000 1.041 90 G CA 0.498 45.566 45.100 -0.052 0.000 0.807 90 G HN 0.357 8.617 8.290 -0.050 0.000 0.502 91 T N -4.338 110.129 114.554 -0.144 0.000 2.812 91 T HA 0.400 4.560 4.350 -0.316 0.000 0.294 91 T C -1.713 172.810 174.700 -0.294 0.000 1.159 91 T CA -2.019 59.947 62.100 -0.224 0.000 1.008 91 T CB 3.224 72.023 68.868 -0.114 0.000 1.289 91 T HN -0.968 7.179 8.240 -0.120 0.021 0.514 92 L N -0.667 120.334 121.223 -0.371 0.000 2.230 92 L HA 0.220 4.438 4.340 -0.203 0.000 0.164 92 L C -1.350 175.423 176.870 -0.162 0.000 1.237 92 L CA 0.929 55.586 54.840 -0.305 0.000 1.030 92 L CB 1.245 43.003 42.059 -0.502 0.000 2.103 92 L HN 0.249 8.253 8.230 -0.378 0.000 0.490 93 S N -2.380 113.239 115.700 -0.136 0.000 2.643 93 S HA 0.274 4.745 4.470 0.000 0.000 0.270 93 S C -1.348 173.309 174.600 0.096 0.000 1.166 93 S CA -0.452 57.752 58.200 0.006 0.000 0.815 93 S CB 2.518 65.747 63.200 0.048 0.000 1.139 93 S HN -0.391 7.756 8.310 -0.272 0.000 0.472 94 L N 0.602 121.885 121.223 0.100 0.000 2.500 94 L HA 0.269 4.705 4.340 0.161 0.000 0.219 94 L C -0.794 176.141 176.870 0.109 0.000 1.057 94 L CA 1.404 56.313 54.840 0.115 0.000 0.854 94 L CB 0.917 43.018 42.059 0.070 0.000 1.078 94 L HN 0.261 8.532 8.230 0.067 0.000 0.480 95 S N -2.476 113.276 115.700 0.086 0.000 2.545 95 S HA 0.149 4.651 4.470 0.054 0.000 0.232 95 S C 1.225 175.870 174.600 0.075 0.000 1.070 95 S CA 1.320 59.558 58.200 0.064 0.000 0.923 95 S CB 0.941 64.166 63.200 0.040 0.000 0.806 95 S HN -0.408 7.946 8.310 0.074 0.000 0.506 96 T N 3.778 118.385 114.554 0.089 0.000 2.833 96 T HA -0.209 4.183 4.350 0.070 0.000 0.269 96 T C 1.350 176.151 174.700 0.168 0.000 1.054 96 T CA 3.440 65.598 62.100 0.097 0.000 1.135 96 T CB 0.032 68.945 68.868 0.075 0.000 0.869 96 T HN -0.155 8.132 8.240 0.079 0.000 0.466 97 F N 1.336 121.288 119.950 0.004 0.000 2.293 97 F HA -0.171 4.358 4.527 0.004 0.000 0.300 97 F C 0.344 176.146 175.800 0.004 0.000 1.086 97 F CA 1.100 59.102 58.000 0.004 0.000 1.375 97 F CB -0.369 38.634 39.000 0.005 0.000 1.045 97 F HN -0.066 8.403 8.300 0.282 0.000 0.516 98 L N -2.597 118.625 121.223 -0.001 0.000 2.083 98 L HA -0.355 3.992 4.340 -0.211 -0.134 0.209 98 L C 2.130 178.959 176.870 -0.068 0.000 1.083 98 L CA 2.719 57.501 54.840 -0.098 0.000 0.752 98 L CB -0.881 41.153 42.059 -0.040 0.000 0.899 98 L HN -0.765 7.400 8.230 0.090 0.119 0.433 99 N N -1.165 117.530 118.700 -0.007 0.000 2.244 99 N HA -0.294 4.439 4.740 -0.011 0.000 0.183 99 N C 2.053 177.563 175.510 0.000 0.000 1.016 99 N CA 3.066 56.117 53.050 0.001 0.000 0.866 99 N CB 0.026 38.528 38.487 0.024 0.000 0.980 99 N HN -0.731 7.545 8.380 0.028 0.121 0.430 100 L N 0.918 122.154 121.223 0.023 0.000 1.976 100 L HA -0.317 4.048 4.340 0.041 0.000 0.209 100 L C 1.341 178.174 176.870 -0.060 0.000 1.071 100 L CA 3.661 58.520 54.840 0.031 0.000 0.746 100 L CB 0.104 42.269 42.059 0.177 0.000 0.890 100 L HN -0.676 7.493 8.230 0.057 0.095 0.432 101 L N -2.456 118.650 121.223 -0.196 0.000 2.131 101 L HA -0.397 3.829 4.340 -0.189 0.000 0.210 101 L C 2.537 179.334 176.870 -0.122 0.000 1.092 101 L CA 2.053 56.758 54.840 -0.224 0.000 0.759 101 L CB -1.744 40.086 42.059 -0.382 0.000 0.903 101 L HN 0.207 8.265 8.230 -0.285 0.000 0.435 102 S N -1.457 114.188 115.700 -0.092 0.000 2.399 102 S HA -0.324 4.112 4.470 -0.056 0.000 0.231 102 S C 2.354 176.932 174.600 -0.037 0.000 1.022 102 S CA 3.074 61.240 58.200 -0.056 0.000 0.983 102 S CB -0.541 62.634 63.200 -0.042 0.000 0.803 102 S HN 0.183 8.432 8.310 -0.102 0.000 0.480 103 S N 2.691 118.373 115.700 -0.029 0.000 2.388 103 S HA -0.196 4.266 4.470 -0.012 0.000 0.223 103 S C 1.536 176.128 174.600 -0.015 0.000 1.034 103 S CA 2.949 61.140 58.200 -0.015 0.000 0.963 103 S CB 0.162 63.361 63.200 -0.002 0.000 0.827 103 S HN -0.592 7.596 8.310 -0.033 0.103 0.481 104 I N 1.684 122.241 120.570 -0.022 0.000 2.335 104 I HA -0.440 3.893 4.170 -0.004 -0.165 0.251 104 I C 1.304 177.408 176.117 -0.022 0.000 1.129 104 I CA 3.147 64.436 61.300 -0.018 0.000 1.402 104 I CB -0.234 37.752 38.000 -0.023 0.000 1.069 104 I HN 0.281 8.365 8.210 -0.032 0.107 0.424 105 S N -0.888 114.793 115.700 -0.032 0.000 2.357 105 S HA -0.297 4.159 4.470 -0.024 0.000 0.221 105 S C 1.703 176.292 174.600 -0.018 0.000 1.031 105 S CA 2.791 60.975 58.200 -0.027 0.000 0.982 105 S CB 0.111 63.290 63.200 -0.034 0.000 0.853 105 S HN -0.273 8.011 8.310 -0.043 0.000 0.458 106 S N 2.547 118.237 115.700 -0.017 0.000 2.368 106 S HA -0.324 4.140 4.470 -0.011 0.000 0.225 106 S C 2.544 177.139 174.600 -0.007 0.000 1.030 106 S CA 2.907 61.100 58.200 -0.011 0.000 0.999 106 S CB -0.170 63.023 63.200 -0.011 0.000 0.844 106 S HN -0.705 7.593 8.310 -0.021 0.000 0.459 107 E N -0.270 119.926 120.200 -0.005 0.000 2.107 107 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 107 E C 1.533 178.132 176.600 -0.001 0.000 0.982 107 E CA 2.275 58.674 56.400 -0.002 0.000 0.809 107 E CB -0.010 29.691 29.700 0.002 0.000 0.756 107 E HN -0.023 8.333 8.360 -0.007 0.000 0.459 108 I N -7.529 113.040 120.570 -0.003 0.000 3.684 108 I HA 0.147 4.316 4.170 -0.001 0.000 0.304 108 I C 0.455 176.570 176.117 -0.004 0.000 1.278 108 I CA -0.261 61.038 61.300 -0.002 0.000 1.272 108 I CB 0.155 38.154 38.000 -0.002 0.000 1.029 108 I HN -0.843 7.365 8.210 -0.004 0.000 0.458 109 R N -3.101 117.396 120.500 -0.005 0.000 3.793 109 R HA -0.527 3.940 4.340 -0.007 -0.132 0.318 109 R C -0.702 175.594 176.300 -0.007 0.000 0.729 109 R CA 2.553 58.649 56.100 -0.006 0.000 1.731 109 R CB -1.546 28.752 30.300 -0.004 0.000 1.879 109 R HN -0.588 7.479 8.270 -0.006 0.200 0.498 110 A N -1.377 121.439 122.820 -0.007 0.000 2.475 110 A HA -0.133 4.182 4.320 -0.008 0.000 0.239 110 A C -0.208 177.369 177.584 -0.012 0.000 1.087 110 A CA 0.951 52.983 52.037 -0.008 0.000 0.779 110 A CB 0.592 19.588 19.000 -0.006 0.000 1.036 110 A HN -0.234 7.817 8.150 -0.006 0.095 0.506 111 S N -6.838 108.854 115.700 -0.013 0.000 3.419 111 S HA -0.474 3.987 4.470 -0.015 0.000 0.350 111 S C -1.118 173.470 174.600 -0.019 0.000 1.128 111 S CA 1.165 59.355 58.200 -0.017 0.000 0.999 111 S CB -1.544 61.643 63.200 -0.021 0.000 0.923 111 S HN 0.251 8.555 8.310 -0.011 0.000 0.522 112 T N -1.543 113.002 114.554 -0.015 0.000 2.762 112 T HA 0.199 4.623 4.350 -0.015 -0.083 0.301 112 T C -0.271 174.422 174.700 -0.011 0.000 1.299 112 T CA -1.899 60.193 62.100 -0.014 0.000 1.005 112 T CB 1.408 70.266 68.868 -0.016 0.000 1.377 112 T HN -0.936 7.233 8.240 -0.013 0.064 0.504 113 S N 2.446 118.140 115.700 -0.010 0.000 2.921 113 S HA -0.445 4.021 4.470 -0.008 0.000 0.430 113 S C 0.710 175.306 174.600 -0.007 0.000 1.341 113 S CA 3.095 61.291 58.200 -0.008 0.000 1.937 113 S CB -0.490 62.706 63.200 -0.007 0.000 1.623 113 S HN 0.515 8.818 8.310 -0.011 0.000 0.476 114 L N -4.653 116.566 121.223 -0.006 0.000 2.465 114 L HA 0.074 4.412 4.340 -0.005 0.000 0.224 114 L C -0.598 176.269 176.870 -0.006 0.000 1.145 114 L CA -0.025 54.811 54.840 -0.005 0.000 0.834 114 L CB 0.121 42.177 42.059 -0.004 0.000 0.944 114 L HN -0.505 7.685 8.230 -0.006 0.035 0.451 115 D N 0.216 120.612 120.400 -0.007 0.000 2.479 115 D HA -0.184 4.452 4.640 -0.007 0.000 0.257 115 D C 0.137 176.434 176.300 -0.006 0.000 1.230 115 D CA 0.913 54.909 54.000 -0.007 0.000 0.912 115 D CB -0.400 40.394 40.800 -0.009 0.000 1.130 115 D HN -0.360 7.832 8.370 -0.008 0.174 0.515 116 G N 1.922 110.718 108.800 -0.005 0.000 3.069 116 G HA2 0.096 4.253 3.960 -0.005 0.000 0.170 116 G HA3 0.096 4.054 3.960 -0.004 0.000 0.170 116 G C -0.458 174.440 174.900 -0.004 0.000 1.494 116 G CA 0.940 46.037 45.100 -0.005 0.000 0.737 116 G HN 0.044 8.331 8.290 -0.005 0.000 0.992 117 T N 0.947 115.499 114.554 -0.004 0.000 3.232 117 T HA 0.227 4.575 4.350 -0.003 0.000 0.259 117 T C 1.040 175.739 174.700 -0.003 0.000 0.987 117 T CA 0.691 62.789 62.100 -0.003 0.000 1.096 117 T CB 1.465 70.332 68.868 -0.003 0.000 1.131 117 T HN -0.079 8.158 8.240 -0.004 0.000 0.445 118 Q N 2.252 122.050 119.800 -0.003 0.000 2.181 118 Q HA -0.292 4.046 4.340 -0.002 0.000 0.205 118 Q C 1.290 177.288 176.000 -0.004 0.000 0.980 118 Q CA 2.959 58.761 55.803 -0.003 0.000 0.862 118 Q CB -0.699 28.037 28.738 -0.003 0.000 0.905 118 Q HN 0.430 8.698 8.270 -0.003 0.000 0.429 119 A N -0.960 121.857 122.820 -0.005 0.000 1.969 119 A HA -0.213 4.104 4.320 -0.006 0.000 0.218 119 A C 1.609 179.190 177.584 -0.005 0.000 1.169 119 A CA 2.379 54.413 52.037 -0.006 0.000 0.635 119 A CB -1.043 17.952 19.000 -0.007 0.000 0.810 119 A HN 0.319 8.443 8.150 -0.005 0.023 0.445 120 T N 0.355 114.907 114.554 -0.004 0.000 2.720 120 T HA -0.394 3.953 4.350 -0.004 0.000 0.268 120 T C 1.422 176.120 174.700 -0.003 0.000 1.037 120 T CA 4.446 66.543 62.100 -0.004 0.000 1.144 120 T CB -0.152 68.714 68.868 -0.003 0.000 0.864 120 T HN -0.625 7.511 8.240 -0.004 0.101 0.444 121 V N 0.494 120.407 119.914 -0.003 0.000 2.379 121 V HA -0.311 3.808 4.120 -0.002 0.000 0.245 121 V C 1.787 177.879 176.094 -0.002 0.000 1.044 121 V CA 3.347 65.646 62.300 -0.002 0.000 1.036 121 V CB -0.787 31.035 31.823 -0.002 0.000 0.664 121 V HN -0.830 7.358 8.190 -0.003 0.000 0.453 122 E N -0.054 120.144 120.200 -0.003 0.000 2.209 122 E HA -0.365 3.983 4.350 -0.003 0.000 0.196 122 E C 2.694 179.291 176.600 -0.004 0.000 0.993 122 E CA 3.298 59.696 56.400 -0.004 0.000 0.819 122 E CB -0.506 29.191 29.700 -0.005 0.000 0.745 122 E HN -0.104 8.254 8.360 -0.003 0.000 0.477 123 V N -0.069 119.842 119.914 -0.005 0.000 2.407 123 V HA -0.349 3.768 4.120 -0.006 0.000 0.248 123 V C 1.659 177.752 176.094 -0.003 0.000 1.055 123 V CA 3.453 65.750 62.300 -0.005 0.000 1.049 123 V CB -0.390 31.430 31.823 -0.005 0.000 0.662 123 V HN -0.327 7.844 8.190 -0.005 0.016 0.455 124 L N -1.325 119.897 121.223 -0.002 0.000 2.162 124 L HA -0.244 4.096 4.340 -0.000 0.000 0.205 124 L C 2.100 178.970 176.870 0.000 0.000 1.086 124 L CA 3.325 58.164 54.840 -0.000 0.000 0.778 124 L CB -0.215 41.844 42.059 -0.000 0.000 0.928 124 L HN -0.565 7.546 8.230 -0.002 0.118 0.446 125 L N -1.345 119.878 121.223 -0.000 0.000 2.083 125 L HA -0.414 3.927 4.340 0.002 0.000 0.209 125 L C 2.773 179.644 176.870 0.002 0.000 1.083 125 L CA 3.387 58.227 54.840 0.001 0.000 0.752 125 L CB -0.805 41.254 42.059 0.000 0.000 0.899 125 L HN -0.256 7.974 8.230 -0.001 0.000 0.433 126 E N -1.877 118.323 120.200 0.000 0.000 2.318 126 E HA -0.154 4.198 4.350 0.003 0.000 0.193 126 E C 2.124 178.725 176.600 0.002 0.000 0.998 126 E CA 2.403 58.804 56.400 0.001 0.000 0.859 126 E CB -0.036 29.662 29.700 -0.002 0.000 0.812 126 E HN 0.394 8.648 8.360 -0.001 0.105 0.492 127 A N 1.606 124.427 122.820 0.001 0.000 1.902 127 A HA -0.276 4.047 4.320 0.004 0.000 0.217 127 A C 1.672 179.259 177.584 0.005 0.000 1.181 127 A CA 3.273 55.312 52.037 0.003 0.000 0.623 127 A CB -0.523 18.478 19.000 0.002 0.000 0.818 127 A HN -0.101 8.049 8.150 0.000 0.000 0.443 128 L N -1.886 119.339 121.223 0.004 0.000 2.046 128 L HA -0.366 3.977 4.340 0.005 0.000 0.208 128 L C 1.526 178.400 176.870 0.007 0.000 1.077 128 L CA 2.969 57.812 54.840 0.005 0.000 0.747 128 L CB -0.128 41.933 42.059 0.004 0.000 0.896 128 L HN 0.101 8.227 8.230 0.003 0.107 0.432 129 A N -1.472 121.352 122.820 0.007 0.000 1.933 129 A HA -0.390 3.936 4.320 0.010 0.000 0.218 129 A C 1.786 179.378 177.584 0.013 0.000 1.175 129 A CA 3.055 55.097 52.037 0.010 0.000 0.628 129 A CB -1.078 17.928 19.000 0.010 0.000 0.814 129 A HN 0.213 8.196 8.150 0.006 0.170 0.444 130 A N -3.518 119.309 122.820 0.013 0.000 2.015 130 A HA -0.227 4.106 4.320 0.022 0.000 0.219 130 A C 1.086 178.678 177.584 0.015 0.000 1.163 130 A CA 2.543 54.590 52.037 0.016 0.000 0.646 130 A CB -0.384 18.625 19.000 0.015 0.000 0.806 130 A HN 0.077 8.128 8.150 0.010 0.105 0.448 131 L N -2.600 118.629 121.223 0.011 0.000 2.202 131 L HA 0.030 4.376 4.340 0.010 0.000 0.205 131 L C 1.745 178.621 176.870 0.009 0.000 1.083 131 L CA 1.876 56.721 54.840 0.009 0.000 0.790 131 L CB 0.039 42.102 42.059 0.007 0.000 0.942 131 L HN -0.695 7.405 8.230 0.010 0.136 0.452 132 L N 0.895 122.124 121.223 0.009 0.000 2.046 132 L HA -0.425 3.919 4.340 0.007 0.000 0.208 132 L C 1.757 178.633 176.870 0.010 0.000 1.077 132 L CA 4.023 58.868 54.840 0.009 0.000 0.747 132 L CB -0.742 41.322 42.059 0.008 0.000 0.896 132 L HN 0.674 8.800 8.230 0.009 0.109 0.432 133 Q N -2.790 117.018 119.800 0.013 0.000 2.291 133 Q HA -0.269 4.079 4.340 0.014 0.000 0.206 133 Q C 1.437 177.445 176.000 0.013 0.000 0.976 133 Q CA 2.709 58.521 55.803 0.015 0.000 0.875 133 Q CB -0.398 28.353 28.738 0.022 0.000 0.927 133 Q HN 0.207 8.486 8.270 0.014 0.000 0.450 134 V N -6.128 113.793 119.914 0.012 0.000 2.599 134 V HA -0.019 4.107 4.120 0.009 0.000 0.245 134 V C 1.058 177.156 176.094 0.007 0.000 1.046 134 V CA 0.854 63.160 62.300 0.009 0.000 1.065 134 V CB 0.133 31.962 31.823 0.010 0.000 0.703 134 V HN -0.855 7.204 8.190 0.012 0.138 0.464 135 I N 1.303 121.877 120.570 0.007 0.000 2.399 135 I HA -0.593 3.579 4.170 0.004 0.000 0.254 135 I C 2.073 178.193 176.117 0.004 0.000 1.146 135 I CA 3.718 65.021 61.300 0.005 0.000 1.412 135 I CB -0.714 37.289 38.000 0.005 0.000 1.076 135 I HN 0.169 8.384 8.210 0.007 0.000 0.432 136 N N -1.799 116.904 118.700 0.005 0.000 2.364 136 N HA -0.210 4.532 4.740 0.004 0.000 0.183 136 N C 0.745 176.257 175.510 0.003 0.000 1.022 136 N CA 2.047 55.099 53.050 0.005 0.000 0.883 136 N CB 1.011 39.502 38.487 0.006 0.000 0.965 136 N HN -0.105 8.262 8.380 0.007 0.016 0.438 137 G N -4.304 104.497 108.800 0.003 0.000 4.491 137 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 137 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 137 G C -1.529 173.371 174.900 0.000 0.000 0.705 137 G CA 0.187 45.288 45.100 0.001 0.000 0.832 137 G HN -0.328 7.799 8.290 0.004 0.165 0.602 138 A N 1.833 124.654 122.820 0.002 0.000 1.897 138 A HA -0.336 3.986 4.320 0.004 0.000 0.251 138 A C 0.913 178.497 177.584 -0.000 0.000 1.288 138 A CA 0.853 52.891 52.037 0.002 0.000 0.747 138 A CB -1.106 17.895 19.000 0.003 0.000 1.182 138 A HN -0.083 7.972 8.150 0.003 0.097 0.292 139 Q N 2.202 122.001 119.800 -0.002 0.000 2.380 139 Q HA -0.175 4.162 4.340 -0.005 0.000 0.254 139 Q C 0.244 176.242 176.000 -0.003 0.000 0.927 139 Q CA 0.054 55.854 55.803 -0.004 0.000 0.950 139 Q CB -1.517 27.216 28.738 -0.008 0.000 1.206 139 Q HN 0.364 8.634 8.270 -0.001 0.000 0.414 140 I N -2.645 117.924 120.570 -0.001 0.000 4.046 140 I HA -0.497 3.674 4.170 0.001 0.000 0.120 140 I C -0.141 175.978 176.117 0.002 0.000 0.455 140 I CA 2.407 63.707 61.300 0.000 0.000 1.209 140 I CB -0.988 37.011 38.000 -0.002 0.000 1.068 140 I HN 0.171 8.255 8.210 -0.001 0.125 0.196 141 T N -5.307 109.249 114.554 0.002 0.000 3.697 141 T HA 0.218 4.573 4.350 0.008 0.000 0.260 141 T C -1.081 173.623 174.700 0.007 0.000 0.998 141 T CA -0.732 61.372 62.100 0.005 0.000 1.128 141 T CB 0.730 69.601 68.868 0.004 0.000 1.082 141 T HN -0.261 7.880 8.240 -0.000 0.098 0.541 142 D N 0.828 121.234 120.400 0.009 0.000 2.696 142 D HA 0.129 4.772 4.640 0.006 0.000 0.269 142 D C -0.520 175.792 176.300 0.019 0.000 1.319 142 D CA -0.854 53.151 54.000 0.009 0.000 0.826 142 D CB 1.146 41.948 40.800 0.004 0.000 1.086 142 D HN -0.092 8.283 8.370 0.009 0.000 0.481 143 V N -0.203 119.727 119.914 0.027 0.000 2.502 143 V HA 0.193 4.531 4.120 0.042 -0.193 0.261 143 V C -1.586 174.539 176.094 0.052 0.000 0.996 143 V CA -0.912 61.410 62.300 0.037 0.000 1.095 143 V CB -0.149 31.690 31.823 0.027 0.000 1.325 143 V HN -0.471 7.733 8.190 0.025 0.000 0.574 144 N N 3.188 121.934 118.700 0.076 0.000 2.454 144 N HA -0.062 4.729 4.740 0.084 0.000 0.260 144 N C -0.119 175.460 175.510 0.114 0.000 1.218 144 N CA 0.974 54.090 53.050 0.111 0.000 0.904 144 N CB 0.468 39.054 38.487 0.165 0.000 1.065 144 N HN -0.093 8.331 8.380 0.074 0.000 0.462 145 V N 3.495 123.457 119.914 0.080 0.000 3.252 145 V HA 0.293 4.432 4.120 0.032 0.000 0.320 145 V C -0.182 175.927 176.094 0.025 0.000 1.459 145 V CA -1.547 60.778 62.300 0.041 0.000 1.095 145 V CB -0.507 31.331 31.823 0.024 0.000 0.997 145 V HN 0.257 8.492 8.190 0.074 0.000 0.469 146 S N 2.832 118.567 115.700 0.058 0.000 3.687 146 S HA -0.464 4.058 4.470 0.087 0.000 0.619 146 S C -0.132 174.483 174.600 0.025 0.000 2.483 146 S CA 2.137 60.365 58.200 0.047 0.000 4.088 146 S CB -0.705 62.492 63.200 -0.004 0.000 0.326 146 S HN -0.013 8.663 8.310 0.112 -0.299 0.982 147 S N 1.785 117.490 115.700 0.008 0.000 2.578 147 S HA 0.168 4.644 4.470 0.010 0.000 0.228 147 S C -0.923 173.674 174.600 -0.005 0.000 1.022 147 S CA 0.254 58.458 58.200 0.005 0.000 0.967 147 S CB 1.116 64.322 63.200 0.009 0.000 0.914 147 S HN 0.277 8.588 8.310 0.001 0.000 0.515 148 V N -1.387 118.516 119.914 -0.017 0.000 4.797 148 V HA 0.030 4.137 4.120 -0.021 0.000 0.159 148 V C -2.684 173.385 176.094 -0.041 0.000 1.398 148 V CA 1.687 63.973 62.300 -0.023 0.000 0.754 148 V CB -0.403 31.410 31.823 -0.017 0.000 0.850 148 V HN -0.273 7.904 8.190 -0.023 0.000 0.621 149 P HA 0.306 4.688 4.420 -0.064 0.000 0.225 149 P C -1.479 175.746 177.300 -0.125 0.000 1.813 149 P CA 0.319 63.375 63.100 -0.072 0.000 1.013 149 P CB -2.444 29.221 31.700 -0.059 0.000 1.961 150 S N -0.661 114.964 115.700 -0.126 0.000 2.661 150 S HA 0.065 4.355 4.470 -0.299 0.000 0.245 150 S C -0.168 174.343 174.600 -0.147 0.000 1.117 150 S CA -1.313 56.778 58.200 -0.182 0.000 1.091 150 S CB 1.034 64.159 63.200 -0.124 0.000 0.887 150 S HN -0.071 8.111 8.310 -0.087 0.076 0.491 151 V N -0.270 119.569 119.914 -0.125 0.000 3.669 151 V HA -0.356 3.721 4.120 -0.071 0.000 0.202 151 V C -1.847 174.214 176.094 -0.055 0.000 0.483 151 V CA 1.259 63.510 62.300 -0.082 0.000 1.003 151 V CB -1.111 30.663 31.823 -0.082 0.000 1.111 151 V HN 0.073 8.119 8.190 -0.131 0.065 1.168 152 N N -1.512 117.158 118.700 -0.050 0.000 2.509 152 N HA 0.019 4.743 4.740 -0.027 0.000 0.254 152 N C 1.318 176.812 175.510 -0.027 0.000 1.064 152 N CA 1.359 54.390 53.050 -0.033 0.000 0.865 152 N CB 1.472 39.942 38.487 -0.029 0.000 1.659 152 N HN -0.213 8.088 8.380 -0.061 0.043 0.495 153 A N 1.139 123.941 122.820 -0.030 0.000 2.019 153 A HA -0.198 4.111 4.320 -0.018 0.000 0.219 153 A C 0.920 178.491 177.584 -0.022 0.000 1.164 153 A CA 2.992 55.015 52.037 -0.023 0.000 0.644 153 A CB -0.697 18.288 19.000 -0.024 0.000 0.805 153 A HN -0.413 7.715 8.150 -0.037 0.000 0.449 154 A N -1.852 120.952 122.820 -0.026 0.000 1.972 154 A HA -0.206 4.102 4.320 -0.020 0.000 0.219 154 A C 1.815 179.389 177.584 -0.018 0.000 1.169 154 A CA 2.784 54.807 52.037 -0.023 0.000 0.635 154 A CB -0.843 18.141 19.000 -0.027 0.000 0.810 154 A HN 0.321 8.429 8.150 -0.033 0.022 0.446 155 L N -2.773 118.440 121.223 -0.017 0.000 2.141 155 L HA -0.226 4.106 4.340 -0.012 0.000 0.209 155 L C 2.099 178.962 176.870 -0.010 0.000 1.094 155 L CA 2.650 57.483 54.840 -0.013 0.000 0.763 155 L CB -1.375 40.676 42.059 -0.012 0.000 0.908 155 L HN -0.460 7.656 8.230 -0.020 0.102 0.437 156 V N -4.252 115.655 119.914 -0.011 0.000 2.346 156 V HA -0.308 3.808 4.120 -0.007 0.000 0.244 156 V C 1.791 177.880 176.094 -0.009 0.000 1.037 156 V CA 3.589 65.884 62.300 -0.009 0.000 1.029 156 V CB -1.015 30.803 31.823 -0.008 0.000 0.663 156 V HN -0.933 7.249 8.190 -0.013 0.000 0.454 157 S N 1.285 116.978 115.700 -0.010 0.000 2.469 157 S HA -0.351 4.114 4.470 -0.008 0.000 0.238 157 S C 1.740 176.334 174.600 -0.009 0.000 0.998 157 S CA 2.671 60.865 58.200 -0.010 0.000 0.957 157 S CB -0.490 62.703 63.200 -0.012 0.000 0.764 157 S HN 0.158 8.460 8.310 -0.012 0.000 0.514 158 A N 0.752 123.566 122.820 -0.009 0.000 1.873 158 A HA -0.173 4.228 4.320 -0.008 -0.086 0.215 158 A C 1.933 179.514 177.584 -0.006 0.000 1.186 158 A CA 2.819 54.851 52.037 -0.008 0.000 0.616 158 A CB -0.246 18.749 19.000 -0.008 0.000 0.823 158 A HN -0.029 8.081 8.150 -0.010 0.034 0.442 159 L N -5.490 115.729 121.223 -0.006 0.000 2.354 159 L HA 0.172 4.509 4.340 -0.005 0.000 0.212 159 L C 0.721 177.588 176.870 -0.005 0.000 1.091 159 L CA 2.215 57.052 54.840 -0.005 0.000 0.828 159 L CB 1.092 43.149 42.059 -0.005 0.000 0.973 159 L HN -0.582 7.644 8.230 -0.007 0.000 0.461 160 V N -0.531 119.380 119.914 -0.005 0.000 2.666 160 V HA 0.211 4.328 4.120 -0.004 0.000 0.306 160 V C -0.730 175.361 176.094 -0.005 0.000 1.156 160 V CA -1.494 60.803 62.300 -0.005 0.000 1.274 160 V CB 0.159 31.979 31.823 -0.004 0.000 1.536 160 V HN 0.029 8.215 8.190 -0.006 0.000 0.640 161 A N 0.000 122.817 122.820 -0.005 0.000 2.254 161 A HA 0.000 4.398 4.320 -0.006 -0.082 0.244 161 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 161 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 161 A HN 0.000 8.147 8.150 -0.005 0.000 0.486