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 1m4v_1_B DATA FIRST_RESID 5 DATA SEQUENCE AKYENVTKDI FDLRDYYSGA SKELKNVTGY RYSKGGKHYL IFDKHQKFTR DATA SEQUENCE IQIFGKDIER LKTRKNPGLD IFVVKEAENX XXTVFSYGGV TKKNQGAYYD DATA SEQUENCE YLNAPKFVIK KEVDAGVYTH VKRHYIYKEE VSLKELDFKL RQYLIQNFDL DATA SEQUENCE YKKFPKDSKI KVIMKDGGYY TFELNKKLQP HRMSDVIDGR NIEKMEANIR 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 5 A HA 0.000 4.320 4.320 0.000 0.000 0.244 5 A C 0.000 177.591 177.584 0.012 0.000 1.274 5 A CA 0.000 52.040 52.037 0.005 0.000 0.836 5 A CB 0.000 19.026 19.000 0.044 0.000 0.831 6 K N 1.785 122.113 120.400 -0.119 0.000 2.130 6 K HA 0.697 5.032 4.320 0.025 0.000 0.268 6 K C -1.528 174.920 176.600 -0.252 0.000 0.983 6 K CA -0.287 55.963 56.287 -0.061 0.000 0.893 6 K CB 0.659 33.132 32.500 -0.046 0.000 1.066 6 K HN 0.618 8.868 8.250 0.000 0.000 0.450 7 Y N 1.318 121.616 120.300 -0.004 0.000 2.485 7 Y HA 0.281 4.846 4.550 0.025 0.000 0.345 7 Y C -0.449 175.440 175.900 -0.018 0.000 0.998 7 Y CA -0.918 57.180 58.100 -0.004 0.000 1.059 7 Y CB 2.092 40.557 38.460 0.007 0.000 1.234 7 Y HN 0.583 8.863 8.280 0.000 0.000 0.461 8 E N 1.659 121.927 120.200 0.114 0.000 2.191 8 E HA 0.242 4.608 4.350 0.025 0.000 0.278 8 E C -0.555 176.073 176.600 0.047 0.000 0.972 8 E CA -0.600 55.822 56.400 0.038 0.000 0.804 8 E CB 0.432 30.134 29.700 0.003 0.000 1.110 8 E HN 0.612 8.972 8.360 0.000 0.000 0.394 9 N N 0.744 119.423 118.700 -0.035 0.000 2.702 9 N HA -0.232 4.523 4.740 0.025 0.000 0.261 9 N C -0.735 174.874 175.510 0.166 0.000 0.965 9 N CA 1.047 54.082 53.050 -0.026 0.000 0.795 9 N CB -1.834 36.639 38.487 -0.024 0.000 0.909 9 N HN 0.151 8.531 8.380 0.000 0.000 0.546 10 V N -4.530 115.505 119.914 0.202 0.000 2.769 10 V HA 0.784 4.919 4.120 0.025 0.000 0.312 10 V C 1.193 177.374 176.094 0.145 0.000 1.061 10 V CA -0.285 62.103 62.300 0.147 0.000 0.931 10 V CB 1.747 33.611 31.823 0.068 0.000 1.010 10 V HN 0.387 8.577 8.190 0.000 0.000 0.433 11 T N -0.910 113.561 114.554 -0.140 0.000 3.086 11 T HA 0.048 4.414 4.350 0.025 0.000 0.250 11 T C 1.352 175.724 174.700 -0.546 0.000 1.074 11 T CA 0.567 62.335 62.100 -0.553 0.000 0.988 11 T CB -0.301 67.865 68.868 -1.170 0.000 0.988 11 T HN 0.944 9.184 8.240 0.000 0.000 0.530 12 K N 1.593 121.834 120.400 -0.264 0.000 2.113 12 K HA -0.217 4.118 4.320 0.025 0.000 0.208 12 K C 1.217 177.743 176.600 -0.124 0.000 1.047 12 K CA 1.962 58.158 56.287 -0.151 0.000 0.928 12 K CB -0.457 31.953 32.500 -0.151 0.000 0.716 12 K HN 0.157 8.407 8.250 0.000 0.000 0.446 13 D N 1.639 121.957 120.400 -0.136 0.000 2.097 13 D HA -0.126 4.529 4.640 0.025 0.000 0.197 13 D C 2.125 178.357 176.300 -0.114 0.000 0.984 13 D CA 1.736 55.679 54.000 -0.094 0.000 0.826 13 D CB -0.238 40.536 40.800 -0.043 0.000 0.973 13 D HN 0.566 8.936 8.370 0.000 0.000 0.460 14 I N -2.261 118.220 120.570 -0.149 0.000 2.439 14 I HA -0.144 4.042 4.170 0.025 0.000 0.251 14 I C 1.811 177.880 176.117 -0.080 0.000 1.139 14 I CA 0.963 62.144 61.300 -0.199 0.000 1.438 14 I CB -0.400 37.538 38.000 -0.104 0.000 1.085 14 I HN -0.230 7.980 8.210 0.000 0.000 0.427 15 F N 2.220 122.097 119.950 -0.121 0.000 2.259 15 F HA -0.088 4.454 4.527 0.025 0.000 0.298 15 F C 2.217 177.972 175.800 -0.076 0.000 1.088 15 F CA 0.812 58.766 58.000 -0.077 0.000 1.358 15 F CB -1.024 37.943 39.000 -0.056 0.000 1.040 15 F HN 0.162 8.462 8.300 0.000 0.000 0.505 16 D N 0.086 120.542 120.400 0.095 0.000 2.144 16 D HA -0.113 4.542 4.640 0.025 0.000 0.200 16 D C 2.593 178.896 176.300 0.004 0.000 0.978 16 D CA 0.798 54.821 54.000 0.038 0.000 0.833 16 D CB -0.365 40.431 40.800 -0.005 0.000 0.961 16 D HN 0.218 8.588 8.370 0.000 0.000 0.470 17 L N 0.468 121.622 121.223 -0.116 0.000 2.046 17 L HA -0.125 4.231 4.340 0.025 0.000 0.208 17 L C 2.663 179.527 176.870 -0.009 0.000 1.077 17 L CA 0.875 55.616 54.840 -0.166 0.000 0.747 17 L CB -0.276 41.439 42.059 -0.574 0.000 0.896 17 L HN -0.009 8.221 8.230 0.000 0.000 0.432 18 R N 0.344 120.804 120.500 -0.066 0.000 2.083 18 R HA -0.197 4.158 4.340 0.025 0.000 0.237 18 R C 1.804 178.204 176.300 0.167 0.000 1.137 18 R CA 2.094 58.315 56.100 0.200 0.000 0.951 18 R CB -0.220 30.218 30.300 0.231 0.000 0.851 18 R HN 0.334 8.604 8.270 0.000 0.000 0.434 19 D N -0.480 119.987 120.400 0.112 0.000 2.144 19 D HA -0.196 4.459 4.640 0.025 0.000 0.199 19 D C 1.597 177.964 176.300 0.112 0.000 0.984 19 D CA 1.156 55.210 54.000 0.089 0.000 0.834 19 D CB -0.431 40.411 40.800 0.070 0.000 0.955 19 D HN 0.336 8.706 8.370 0.000 0.000 0.465 20 Y N 0.221 120.515 120.300 -0.012 0.000 2.109 20 Y HA -0.281 4.284 4.550 0.025 0.000 0.285 20 Y C 1.964 177.832 175.900 -0.052 0.000 1.131 20 Y CA 1.557 59.618 58.100 -0.065 0.000 1.121 20 Y CB -0.450 37.886 38.460 -0.206 0.000 0.987 20 Y HN -0.089 8.191 8.280 0.000 0.000 0.495 21 Y N -0.093 120.277 120.300 0.117 0.000 2.571 21 Y HA -0.082 4.484 4.550 0.026 0.000 0.294 21 Y C 2.474 178.126 175.900 -0.413 0.000 1.141 21 Y CA 1.087 58.990 58.100 -0.328 0.000 1.308 21 Y CB -0.364 38.037 38.460 -0.099 0.000 1.002 21 Y HN 0.283 8.563 8.280 0.000 0.000 0.551 22 S N -1.612 114.100 115.700 0.020 0.000 2.557 22 S HA 0.332 4.817 4.470 0.025 0.000 0.223 22 S C 1.113 175.755 174.600 0.070 0.000 0.969 22 S CA -0.040 58.181 58.200 0.035 0.000 0.927 22 S CB -0.222 63.015 63.200 0.061 0.000 0.806 22 S HN 0.191 8.501 8.310 0.000 0.000 0.489 23 G N 1.164 110.018 108.800 0.089 0.000 2.535 23 G HA2 0.617 4.592 3.960 0.025 0.000 0.282 23 G HA3 0.617 4.592 3.960 0.025 0.000 0.282 23 G C 0.068 175.059 174.900 0.152 0.000 1.350 23 G CA -0.479 44.672 45.100 0.086 0.000 1.039 23 G HN 0.641 8.931 8.290 0.000 0.000 0.509 24 A N -0.616 122.224 122.820 0.034 0.000 2.407 24 A HA 0.608 4.943 4.320 0.025 0.000 0.248 24 A C 0.627 178.118 177.584 -0.156 0.000 1.082 24 A CA 0.538 52.563 52.037 -0.019 0.000 0.785 24 A CB 0.188 19.155 19.000 -0.056 0.000 1.020 24 A HN 1.858 10.008 8.150 0.000 0.000 0.489 25 S N 0.727 116.298 115.700 -0.215 0.000 2.579 25 S HA 0.799 5.284 4.470 0.025 0.000 0.272 25 S C -0.900 173.482 174.600 -0.364 0.000 1.141 25 S CA -0.839 57.046 58.200 -0.526 0.000 0.843 25 S CB 1.764 64.472 63.200 -0.819 0.000 1.122 25 S HN 0.972 9.282 8.310 0.000 0.000 0.468 26 K N 0.087 120.193 120.400 -0.490 0.000 2.551 26 K HA 0.436 4.771 4.320 0.025 0.000 0.269 26 K C -1.903 174.541 176.600 -0.261 0.000 0.949 26 K CA -0.377 55.751 56.287 -0.266 0.000 0.849 26 K CB 2.269 34.652 32.500 -0.195 0.000 1.411 26 K HN 0.845 9.095 8.250 0.000 0.000 0.432 27 E N 4.290 124.437 120.200 -0.090 0.000 2.158 27 E HA 0.312 4.677 4.350 0.025 0.000 0.271 27 E C -1.280 175.285 176.600 -0.058 0.000 0.911 27 E CA -0.677 55.705 56.400 -0.030 0.000 0.767 27 E CB 1.054 30.799 29.700 0.075 0.000 1.120 27 E HN 0.449 8.809 8.360 0.000 0.000 0.405 28 L N 5.063 126.223 121.223 -0.107 0.000 2.262 28 L HA 0.412 4.767 4.340 0.025 0.000 0.288 28 L C -0.088 176.725 176.870 -0.094 0.000 1.035 28 L CA -0.625 54.143 54.840 -0.119 0.000 0.820 28 L CB 0.994 42.916 42.059 -0.227 0.000 1.204 28 L HN 0.386 8.616 8.230 0.000 0.000 0.424 29 K N 2.530 122.902 120.400 -0.047 0.000 2.172 29 K HA 0.183 4.519 4.320 0.025 0.000 0.276 29 K C 0.266 176.853 176.600 -0.021 0.000 1.013 29 K CA -0.761 55.511 56.287 -0.025 0.000 0.913 29 K CB 0.791 33.288 32.500 -0.004 0.000 1.055 29 K HN 0.467 8.717 8.250 0.000 0.000 0.461 30 N N 0.848 119.546 118.700 -0.004 0.000 2.669 30 N HA -0.180 4.575 4.740 0.025 0.000 0.266 30 N C -1.041 174.479 175.510 0.016 0.000 1.024 30 N CA 0.600 53.656 53.050 0.010 0.000 0.766 30 N CB -0.904 37.589 38.487 0.009 0.000 0.898 30 N HN 0.417 8.797 8.380 0.000 0.000 0.548 31 V N -1.997 117.945 119.914 0.046 0.000 2.994 31 V HA 0.811 4.946 4.120 0.025 0.000 0.318 31 V C 0.651 176.857 176.094 0.187 0.000 1.085 31 V CA -0.660 61.711 62.300 0.117 0.000 0.998 31 V CB 2.074 33.995 31.823 0.164 0.000 1.063 31 V HN 0.202 8.392 8.190 0.000 0.000 0.447 32 T N 2.329 116.958 114.554 0.125 0.000 2.749 32 T HA 0.646 5.012 4.350 0.025 0.000 0.287 32 T C 0.310 174.787 174.700 -0.371 0.000 0.970 32 T CA 0.170 62.211 62.100 -0.097 0.000 0.980 32 T CB 0.965 69.713 68.868 -0.201 0.000 0.924 32 T HN 1.270 9.510 8.240 0.000 0.000 0.456 33 G N 2.171 110.655 108.800 -0.527 0.000 2.322 33 G HA2 0.517 4.492 3.960 0.025 0.000 0.309 33 G HA3 0.517 4.492 3.960 0.025 0.000 0.309 33 G C -1.213 173.230 174.900 -0.761 0.000 1.121 33 G CA -0.428 44.013 45.100 -1.097 0.000 0.886 33 G HN 0.645 8.935 8.290 0.000 0.000 0.447 34 Y N 1.479 121.556 120.300 -0.372 0.000 2.385 34 Y HA 0.414 4.977 4.550 0.022 0.000 0.341 34 Y C 0.844 176.759 175.900 0.026 0.000 0.965 34 Y CA -0.757 57.281 58.100 -0.102 0.000 1.180 34 Y CB 1.381 39.816 38.460 -0.042 0.000 1.139 34 Y HN 0.571 8.851 8.280 0.000 0.000 0.502 35 R N 3.773 124.366 120.500 0.155 0.000 2.441 35 R HA 0.472 4.827 4.340 0.025 0.000 0.284 35 R C -1.529 174.956 176.300 0.308 0.000 1.070 35 R CA -0.328 55.865 56.100 0.154 0.000 1.047 35 R CB 0.311 30.652 30.300 0.068 0.000 1.016 35 R HN 0.654 8.924 8.270 0.000 0.000 0.477 36 Y N -1.458 118.936 120.300 0.156 0.000 2.702 36 Y HA 0.581 5.137 4.550 0.010 0.000 0.336 36 Y C -1.656 174.372 175.900 0.214 0.000 1.203 36 Y CA -1.111 57.083 58.100 0.156 0.000 1.072 36 Y CB 0.872 39.404 38.460 0.119 0.000 1.327 36 Y HN 0.488 8.768 8.280 0.000 0.000 0.456 37 S N 1.192 117.062 115.700 0.284 0.000 2.568 37 S HA 0.731 5.216 4.470 0.025 0.000 0.293 37 S C -1.466 173.258 174.600 0.206 0.000 1.089 37 S CA -1.146 57.125 58.200 0.118 0.000 0.945 37 S CB 1.817 65.036 63.200 0.030 0.000 1.077 37 S HN 0.532 8.842 8.310 0.000 0.000 0.485 38 K N 0.558 121.048 120.400 0.150 0.000 2.535 38 K HA 0.491 4.826 4.320 0.025 0.000 0.250 38 K C 0.298 176.939 176.600 0.068 0.000 0.948 38 K CA -0.616 55.768 56.287 0.162 0.000 0.796 38 K CB 1.797 34.446 32.500 0.250 0.000 1.216 38 K HN 0.948 9.198 8.250 0.000 0.000 0.432 39 G N 1.598 110.420 108.800 0.036 0.000 2.416 39 G HA2 -0.249 3.726 3.960 0.025 0.000 0.301 39 G HA3 -0.249 3.726 3.960 0.025 0.000 0.301 39 G C 0.803 175.687 174.900 -0.028 0.000 0.985 39 G CA 1.277 46.384 45.100 0.012 0.000 0.934 39 G HN 1.181 9.471 8.290 0.000 0.000 0.513 40 G N -1.891 106.854 108.800 -0.090 0.000 2.195 40 G HA2 -0.245 3.730 3.960 0.025 0.000 0.246 40 G HA3 -0.245 3.730 3.960 0.025 0.000 0.246 40 G C 0.359 175.063 174.900 -0.327 0.000 0.984 40 G CA 0.928 45.939 45.100 -0.148 0.000 0.633 40 G HN 0.952 9.242 8.290 0.000 0.000 0.525 41 K N 0.646 120.832 120.400 -0.357 0.000 2.156 41 K HA 0.625 4.960 4.320 0.025 0.000 0.250 41 K C -0.595 175.496 176.600 -0.848 0.000 0.955 41 K CA -0.840 55.129 56.287 -0.530 0.000 0.855 41 K CB 1.073 33.386 32.500 -0.311 0.000 1.101 41 K HN 0.350 8.600 8.250 0.000 0.000 0.434 42 H N 1.750 120.443 119.070 -0.628 0.000 2.495 42 H HA 0.330 4.902 4.556 0.025 0.000 0.348 42 H C -0.904 173.923 175.328 -0.835 0.000 1.113 42 H CA -0.423 55.298 56.048 -0.545 0.000 1.195 42 H CB 1.039 30.604 29.762 -0.328 0.000 1.521 42 H HN 0.500 8.780 8.280 0.000 0.000 0.509 43 Y N 0.570 120.675 120.300 -0.325 0.000 2.634 43 Y HA 0.517 5.076 4.550 0.015 0.000 0.340 43 Y C -0.357 175.378 175.900 -0.275 0.000 1.058 43 Y CA -1.017 56.882 58.100 -0.335 0.000 1.081 43 Y CB 2.036 40.175 38.460 -0.535 0.000 1.295 43 Y HN 0.318 8.598 8.280 0.000 0.000 0.487 44 L N 2.572 123.870 121.223 0.124 0.000 2.438 44 L HA 0.548 4.903 4.340 0.025 0.000 0.270 44 L C -1.269 175.680 176.870 0.131 0.000 0.972 44 L CA -0.454 54.420 54.840 0.057 0.000 0.831 44 L CB 1.980 44.082 42.059 0.072 0.000 1.273 44 L HN 0.502 8.732 8.230 0.000 0.000 0.405 45 I N 2.640 123.254 120.570 0.074 0.000 2.412 45 I HA 0.464 4.649 4.170 0.025 0.000 0.296 45 I C -0.914 175.147 176.117 -0.094 0.000 0.987 45 I CA -0.382 61.039 61.300 0.202 0.000 1.180 45 I CB 1.563 39.771 38.000 0.346 0.000 1.340 45 I HN 0.321 8.531 8.210 0.000 0.000 0.455 46 F N 2.986 123.051 119.950 0.191 0.000 2.593 46 F HA 0.454 4.999 4.527 0.029 0.000 0.320 46 F C -0.238 175.493 175.800 -0.115 0.000 1.060 46 F CA -0.838 57.204 58.000 0.070 0.000 0.940 46 F CB 1.541 40.548 39.000 0.013 0.000 1.268 46 F HN 0.278 8.578 8.300 0.000 0.000 0.475 47 D N 1.927 122.289 120.400 -0.062 0.000 2.686 47 D HA 0.363 5.018 4.640 0.025 0.000 0.249 47 D C -1.468 174.670 176.300 -0.270 0.000 1.260 47 D CA -0.499 53.197 54.000 -0.507 0.000 0.910 47 D CB 1.377 41.743 40.800 -0.723 0.000 1.323 47 D HN 0.580 8.950 8.370 0.000 0.000 0.561 48 K N 2.659 122.899 120.400 -0.267 0.000 2.550 48 K HA 0.312 4.648 4.320 0.025 0.000 0.252 48 K C -0.762 175.723 176.600 -0.191 0.000 0.943 48 K CA -0.567 55.558 56.287 -0.271 0.000 0.806 48 K CB 0.746 33.084 32.500 -0.270 0.000 1.289 48 K HN 0.470 8.720 8.250 0.000 0.000 0.435 49 H N 3.464 122.497 119.070 -0.061 0.000 2.791 49 H HA -0.177 4.395 4.556 0.026 0.000 0.302 49 H C -0.333 174.977 175.328 -0.030 0.000 1.198 49 H CA 1.496 57.522 56.048 -0.037 0.000 1.145 49 H CB -1.434 28.309 29.762 -0.031 0.000 1.385 49 H HN 0.907 9.187 8.280 0.000 0.000 0.409 50 Q N -2.634 117.178 119.800 0.020 0.000 2.362 50 Q HA -0.225 4.130 4.340 0.025 0.000 0.220 50 Q C -0.160 175.890 176.000 0.084 0.000 0.713 50 Q CA 1.775 57.605 55.803 0.045 0.000 1.345 50 Q CB -0.531 28.262 28.738 0.091 0.000 1.570 50 Q HN 0.578 8.848 8.270 0.000 0.000 0.701 51 K N 0.052 120.456 120.400 0.006 0.000 2.203 51 K HA 0.624 4.960 4.320 0.025 0.000 0.251 51 K C -0.746 175.834 176.600 -0.032 0.000 0.944 51 K CA -0.551 55.795 56.287 0.098 0.000 0.829 51 K CB 1.023 33.577 32.500 0.089 0.000 1.125 51 K HN -0.155 8.095 8.250 0.000 0.000 0.430 52 F N 0.453 120.447 119.950 0.073 0.000 2.469 52 F HA 0.372 4.914 4.527 0.024 0.000 0.332 52 F C 0.269 176.140 175.800 0.118 0.000 1.103 52 F CA -0.491 57.570 58.000 0.103 0.000 0.979 52 F CB 2.195 41.245 39.000 0.082 0.000 1.137 52 F HN 0.280 8.580 8.300 0.000 0.000 0.463 53 T N 3.112 117.854 114.554 0.313 0.000 2.881 53 T HA 0.424 4.790 4.350 0.025 0.000 0.290 53 T C -0.792 174.135 174.700 0.379 0.000 1.000 53 T CA -0.804 61.455 62.100 0.265 0.000 0.978 53 T CB 1.718 70.668 68.868 0.137 0.000 0.997 53 T HN 0.504 8.744 8.240 0.000 0.000 0.443 54 R N 3.339 124.052 120.500 0.355 0.000 2.343 54 R HA 0.546 4.901 4.340 0.025 0.000 0.320 54 R C -1.051 175.497 176.300 0.414 0.000 0.956 54 R CA -0.697 55.664 56.100 0.434 0.000 0.836 54 R CB 0.469 31.024 30.300 0.425 0.000 1.151 54 R HN 0.435 8.705 8.270 0.000 0.000 0.450 55 I N 4.076 124.888 120.570 0.402 0.000 2.378 55 I HA 0.215 4.400 4.170 0.025 0.000 0.291 55 I C 0.061 176.337 176.117 0.265 0.000 0.992 55 I CA -0.511 60.930 61.300 0.235 0.000 1.154 55 I CB 1.552 39.708 38.000 0.259 0.000 1.315 55 I HN 0.669 8.879 8.210 0.000 0.000 0.448 56 Q N 6.681 126.576 119.800 0.158 0.000 2.267 56 Q HA 0.584 4.940 4.340 0.025 0.000 0.255 56 Q C -0.787 175.071 176.000 -0.237 0.000 0.923 56 Q CA -0.477 55.282 55.803 -0.074 0.000 0.925 56 Q CB 1.538 30.337 28.738 0.102 0.000 1.195 56 Q HN 0.693 8.963 8.270 0.000 0.000 0.417 57 I N -0.058 120.241 120.570 -0.452 0.000 2.648 57 I HA 0.658 4.843 4.170 0.025 0.000 0.304 57 I C -1.137 174.624 176.117 -0.593 0.000 1.009 57 I CA -0.983 60.143 61.300 -0.290 0.000 1.114 57 I CB 1.291 39.242 38.000 -0.082 0.000 1.293 57 I HN 0.458 8.668 8.210 0.000 0.000 0.449 58 F N 1.053 121.015 119.950 0.019 0.000 0.000 58 F HA 0.842 5.388 4.527 0.032 0.000 0.000 58 F C 1.181 176.991 175.800 0.017 0.000 0.000 58 F CA 0.001 58.017 58.000 0.028 0.000 0.000 58 F CB 0.307 39.331 39.000 0.041 0.000 0.000 58 F HN 0.909 9.209 8.300 0.000 0.000 0.000 59 G N 1.089 110.041 108.800 0.253 0.000 2.632 59 G HA2 -0.373 3.603 3.960 0.025 0.000 0.322 59 G HA3 -0.373 3.603 3.960 0.025 0.000 0.322 59 G C 0.971 175.912 174.900 0.069 0.000 1.326 59 G CA 0.866 46.051 45.100 0.141 0.000 0.986 59 G HN 0.737 9.027 8.290 0.000 0.000 0.541 60 K N 0.348 120.783 120.400 0.059 0.000 2.286 60 K HA -0.098 4.237 4.320 0.025 0.000 0.203 60 K C 1.990 178.597 176.600 0.012 0.000 1.045 60 K CA 1.446 57.751 56.287 0.030 0.000 0.935 60 K CB -0.196 32.326 32.500 0.036 0.000 0.737 60 K HN 0.428 8.678 8.250 0.000 0.000 0.460 61 D N 1.085 121.499 120.400 0.024 0.000 2.117 61 D HA -0.108 4.547 4.640 0.025 0.000 0.197 61 D C 1.768 178.033 176.300 -0.058 0.000 0.987 61 D CA 0.879 54.882 54.000 0.005 0.000 0.829 61 D CB -0.137 40.684 40.800 0.035 0.000 0.961 61 D HN 0.172 8.542 8.370 0.000 0.000 0.460 62 I N 0.823 121.327 120.570 -0.111 0.000 2.194 62 I HA -0.253 3.932 4.170 0.025 0.000 0.246 62 I C 2.248 178.240 176.117 -0.209 0.000 1.093 62 I CA 1.183 62.319 61.300 -0.273 0.000 1.355 62 I CB -0.088 37.690 38.000 -0.371 0.000 1.046 62 I HN -0.042 8.168 8.210 0.000 0.000 0.413 63 E N 0.143 120.275 120.200 -0.115 0.000 2.166 63 E HA -0.069 4.297 4.350 0.025 0.000 0.192 63 E C 2.159 178.733 176.600 -0.044 0.000 0.967 63 E CA 0.421 56.777 56.400 -0.074 0.000 0.840 63 E CB -0.148 29.525 29.700 -0.044 0.000 0.795 63 E HN 0.349 8.709 8.360 0.000 0.000 0.470 64 R N 0.621 121.104 120.500 -0.029 0.000 2.083 64 R HA -0.032 4.323 4.340 0.025 0.000 0.237 64 R C 1.243 177.535 176.300 -0.013 0.000 1.137 64 R CA 0.934 57.027 56.100 -0.011 0.000 0.951 64 R CB -0.088 30.214 30.300 0.003 0.000 0.851 64 R HN 0.079 8.349 8.270 0.000 0.000 0.434 65 L N 1.704 122.914 121.223 -0.022 0.000 3.001 65 L HA 0.149 4.505 4.340 0.025 0.000 0.234 65 L C 1.603 178.455 176.870 -0.029 0.000 1.321 65 L CA -0.192 54.637 54.840 -0.018 0.000 1.138 65 L CB 0.270 42.325 42.059 -0.006 0.000 1.503 65 L HN 0.191 8.421 8.230 0.000 0.000 0.487 66 K N 0.702 121.085 120.400 -0.029 0.000 2.009 66 K HA -0.090 4.246 4.320 0.025 0.000 0.210 66 K C 0.676 177.276 176.600 -0.000 0.000 1.049 66 K CA 1.236 57.510 56.287 -0.023 0.000 0.929 66 K CB -0.047 32.442 32.500 -0.018 0.000 0.714 66 K HN 0.408 8.658 8.250 0.000 0.000 0.440 67 T N 0.793 115.347 114.554 0.000 0.000 2.923 67 T HA -0.119 4.246 4.350 0.025 0.000 0.320 67 T C 0.874 175.587 174.700 0.021 0.000 1.074 67 T CA 0.131 62.236 62.100 0.009 0.000 1.131 67 T CB 0.706 69.571 68.868 -0.005 0.000 1.058 67 T HN 0.344 8.584 8.240 0.000 0.000 0.535 68 R N 1.245 121.775 120.500 0.049 0.000 2.148 68 R HA -0.047 4.308 4.340 0.025 0.000 0.223 68 R C 0.691 177.046 176.300 0.092 0.000 1.088 68 R CA 0.805 56.964 56.100 0.098 0.000 0.985 68 R CB 0.093 30.464 30.300 0.119 0.000 0.880 68 R HN 0.649 8.919 8.270 0.000 0.000 0.451 69 K N 0.629 121.034 120.400 0.009 0.000 2.292 69 K HA 0.231 4.567 4.320 0.025 0.000 0.257 69 K C -1.472 175.017 176.600 -0.185 0.000 0.940 69 K CA -0.612 55.577 56.287 -0.162 0.000 0.811 69 K CB 1.499 33.975 32.500 -0.041 0.000 1.120 69 K HN -0.074 8.176 8.250 0.000 0.000 0.428 70 N N 4.275 122.795 118.700 -0.301 0.000 2.648 70 N HA 0.248 5.003 4.740 0.025 0.000 0.261 70 N C -2.716 172.704 175.510 -0.150 0.000 1.138 70 N CA -0.954 51.997 53.050 -0.164 0.000 0.804 70 N CB 2.329 40.749 38.487 -0.112 0.000 1.237 70 N HN 0.487 8.867 8.380 0.000 0.000 0.532 71 P HA 0.172 4.592 4.420 0.000 0.000 0.278 71 P C 0.523 177.822 177.300 -0.002 0.000 1.266 71 P CA 0.298 63.365 63.100 -0.056 0.000 0.807 71 P CB 0.950 32.623 31.700 -0.044 0.000 1.094 72 G N 0.020 108.829 108.800 0.015 0.000 2.350 72 G HA2 -0.193 3.783 3.960 0.025 0.000 0.298 72 G HA3 -0.193 3.783 3.960 0.025 0.000 0.298 72 G C -0.399 174.527 174.900 0.043 0.000 1.037 72 G CA 0.035 45.152 45.100 0.028 0.000 1.074 72 G HN 0.427 8.717 8.290 0.000 0.000 0.511 73 L N -0.417 120.846 121.223 0.066 0.000 2.333 73 L HA 0.673 5.028 4.340 0.025 0.000 0.269 73 L C -0.539 176.345 176.870 0.024 0.000 1.010 73 L CA -1.259 53.623 54.840 0.071 0.000 0.818 73 L CB 1.849 44.001 42.059 0.154 0.000 1.306 73 L HN -0.030 8.200 8.230 0.000 0.000 0.430 74 D N 2.229 122.630 120.400 0.001 0.000 2.256 74 D HA 0.576 5.231 4.640 0.025 0.000 0.246 74 D C -0.746 175.513 176.300 -0.068 0.000 1.042 74 D CA -0.149 53.834 54.000 -0.029 0.000 0.841 74 D CB 2.628 43.433 40.800 0.008 0.000 1.223 74 D HN 0.097 8.467 8.370 0.000 0.000 0.470 75 I N 2.010 122.496 120.570 -0.140 0.000 2.466 75 I HA 0.267 4.452 4.170 0.025 0.000 0.289 75 I C -0.648 175.424 176.117 -0.074 0.000 1.026 75 I CA -0.793 60.399 61.300 -0.179 0.000 1.078 75 I CB 1.286 39.002 38.000 -0.475 0.000 1.249 75 I HN 0.234 8.444 8.210 0.000 0.000 0.429 76 F N 7.448 127.306 119.950 -0.154 0.000 2.350 76 F HA 0.469 5.011 4.527 0.025 0.000 0.365 76 F C -0.299 175.384 175.800 -0.196 0.000 1.122 76 F CA -0.554 57.352 58.000 -0.156 0.000 1.139 76 F CB 0.809 39.737 39.000 -0.120 0.000 1.220 76 F HN 0.135 8.435 8.300 0.000 0.000 0.499 77 V N 6.777 126.279 119.914 -0.686 0.000 2.439 77 V HA 0.494 4.630 4.120 0.025 0.000 0.282 77 V C -0.466 175.145 176.094 -0.804 0.000 1.039 77 V CA -0.715 61.228 62.300 -0.596 0.000 0.913 77 V CB 1.382 32.973 31.823 -0.386 0.000 0.983 77 V HN 0.482 8.672 8.190 0.000 0.000 0.460 78 V N 4.984 124.530 119.914 -0.613 0.000 2.524 78 V HA 0.323 4.459 4.120 0.025 0.000 0.297 78 V C -0.034 175.844 176.094 -0.361 0.000 1.035 78 V CA -1.202 60.737 62.300 -0.600 0.000 0.867 78 V CB 1.704 33.132 31.823 -0.659 0.000 1.004 78 V HN 0.843 9.033 8.190 0.000 0.000 0.426 79 K N 3.784 124.015 120.400 -0.283 0.000 2.436 79 K HA 0.144 4.479 4.320 0.025 0.000 0.282 79 K C 0.449 176.995 176.600 -0.090 0.000 1.044 79 K CA -0.014 56.176 56.287 -0.161 0.000 1.028 79 K CB 1.043 33.481 32.500 -0.103 0.000 0.919 79 K HN 0.584 8.834 8.250 0.000 0.000 0.474 80 E N 0.894 121.041 120.200 -0.087 0.000 2.290 80 E HA 0.113 4.478 4.350 0.025 0.000 0.199 80 E C 0.242 176.895 176.600 0.088 0.000 0.912 80 E CA 0.330 56.722 56.400 -0.014 0.000 0.924 80 E CB 0.821 30.351 29.700 -0.284 0.000 0.901 80 E HN 0.658 9.018 8.360 0.000 0.000 0.487 81 A N 0.600 123.497 122.820 0.128 0.000 2.515 81 A HA 0.625 4.961 4.320 0.025 0.000 0.299 81 A C -1.575 176.079 177.584 0.117 0.000 1.179 81 A CA -0.471 51.645 52.037 0.132 0.000 0.656 81 A CB 1.872 20.963 19.000 0.153 0.000 1.306 81 A HN -0.029 8.121 8.150 0.000 0.000 0.459 82 E N 0.245 120.489 120.200 0.073 0.000 2.415 82 E HA 0.336 4.701 4.350 0.025 0.000 0.302 82 E C -1.134 175.481 176.600 0.024 0.000 0.907 82 E CA -0.575 55.859 56.400 0.057 0.000 0.798 82 E CB 0.835 30.560 29.700 0.042 0.000 1.315 82 E HN 0.867 9.227 8.360 0.000 0.000 0.396 88 V N 3.746 123.742 119.914 0.136 0.000 2.649 88 V HA 0.613 4.748 4.120 0.025 0.000 0.292 88 V C -0.322 175.885 176.094 0.188 0.000 1.055 88 V CA -0.461 61.907 62.300 0.113 0.000 1.023 88 V CB 0.958 32.807 31.823 0.043 0.000 0.992 88 V HN 0.780 8.970 8.190 0.000 0.000 0.480 89 F N 3.962 123.901 119.950 -0.018 0.000 2.458 89 F HA 0.719 5.261 4.527 0.025 0.000 0.336 89 F C 0.082 175.810 175.800 -0.122 0.000 1.114 89 F CA -0.033 57.950 58.000 -0.028 0.000 0.987 89 F CB 1.780 40.763 39.000 -0.027 0.000 1.130 89 F HN 0.480 8.780 8.300 0.000 0.000 0.458 90 S N 4.067 119.293 115.700 -0.790 0.000 2.618 90 S HA 0.641 5.126 4.470 0.025 0.000 0.277 90 S C -1.982 172.175 174.600 -0.739 0.000 1.138 90 S CA -0.415 57.357 58.200 -0.714 0.000 0.844 90 S CB 0.812 63.798 63.200 -0.356 0.000 1.127 90 S HN 0.399 8.709 8.310 0.000 0.000 0.474 91 Y N 2.198 122.344 120.300 -0.256 0.000 2.328 91 Y HA 0.568 5.132 4.550 0.023 0.000 0.337 91 Y C 1.369 177.319 175.900 0.082 0.000 1.008 91 Y CA 0.296 58.387 58.100 -0.015 0.000 1.129 91 Y CB 0.886 39.390 38.460 0.073 0.000 1.185 91 Y HN 1.123 9.403 8.280 0.000 0.000 0.476 92 G N 2.302 111.314 108.800 0.354 0.000 2.627 92 G HA2 -0.058 3.917 3.960 0.025 0.000 0.312 92 G HA3 -0.058 3.917 3.960 0.025 0.000 0.312 92 G C 1.031 176.014 174.900 0.138 0.000 1.299 92 G CA 0.594 45.844 45.100 0.251 0.000 0.989 92 G HN 1.906 10.196 8.290 0.000 0.000 0.547 93 G N -2.862 106.015 108.800 0.129 0.000 2.160 93 G HA2 0.091 4.066 3.960 0.025 0.000 0.251 93 G HA3 0.091 4.066 3.960 0.025 0.000 0.251 93 G C 0.322 175.269 174.900 0.078 0.000 1.008 93 G CA 1.021 46.194 45.100 0.122 0.000 0.724 93 G HN 1.815 10.105 8.290 0.000 0.000 0.514 94 V N 1.315 121.273 119.914 0.073 0.000 2.439 94 V HA 0.812 4.947 4.120 0.025 0.000 0.282 94 V C 0.701 176.827 176.094 0.053 0.000 1.039 94 V CA 0.417 62.753 62.300 0.060 0.000 0.913 94 V CB 1.388 33.273 31.823 0.104 0.000 0.983 94 V HN 0.909 9.099 8.190 0.000 0.000 0.460 95 T N 1.681 116.260 114.554 0.042 0.000 2.864 95 T HA 0.565 4.931 4.350 0.025 0.000 0.299 95 T C -0.835 173.889 174.700 0.040 0.000 1.166 95 T CA -1.154 60.968 62.100 0.037 0.000 1.007 95 T CB 1.830 70.714 68.868 0.026 0.000 1.219 95 T HN 0.450 8.690 8.240 0.000 0.000 0.506 96 K N 1.704 122.127 120.400 0.039 0.000 2.249 96 K HA 0.320 4.655 4.320 0.025 0.000 0.280 96 K C 0.593 177.218 176.600 0.042 0.000 1.033 96 K CA -0.863 55.448 56.287 0.041 0.000 0.946 96 K CB 1.032 33.555 32.500 0.038 0.000 1.005 96 K HN 0.726 8.976 8.250 0.000 0.000 0.469 97 K N 1.735 122.161 120.400 0.043 0.000 2.286 97 K HA 0.051 4.387 4.320 0.025 0.000 0.256 97 K C -0.217 176.423 176.600 0.066 0.000 0.999 97 K CA -0.451 55.865 56.287 0.049 0.000 0.908 97 K CB 0.256 32.782 32.500 0.043 0.000 0.981 97 K HN 0.270 8.520 8.250 0.000 0.000 0.500 98 N N 1.478 120.231 118.700 0.088 0.000 2.454 98 N HA -0.039 4.716 4.740 0.025 0.000 0.254 98 N C 0.300 175.881 175.510 0.118 0.000 1.228 98 N CA 0.112 53.245 53.050 0.139 0.000 0.900 98 N CB 0.978 39.595 38.487 0.217 0.000 1.089 98 N HN 0.581 8.961 8.380 0.000 0.000 0.449 99 Q N 0.104 119.977 119.800 0.123 0.000 2.423 99 Q HA 0.196 4.552 4.340 0.025 0.000 0.231 99 Q C 0.927 176.956 176.000 0.049 0.000 0.894 99 Q CA 0.084 55.930 55.803 0.073 0.000 0.938 99 Q CB 0.453 29.227 28.738 0.058 0.000 1.079 99 Q HN 0.674 8.944 8.270 0.000 0.000 0.552 100 G N 0.412 109.261 108.800 0.081 0.000 2.547 100 G HA2 0.545 4.520 3.960 0.025 0.000 0.291 100 G HA3 0.545 4.520 3.960 0.025 0.000 0.291 100 G C -1.042 173.666 174.900 -0.320 0.000 1.211 100 G CA -0.200 44.828 45.100 -0.120 0.000 0.950 100 G HN 0.212 8.502 8.290 0.000 0.000 0.504 101 A N -0.540 121.933 122.820 -0.579 0.000 2.317 101 A HA 0.772 5.107 4.320 0.025 0.000 0.327 101 A C -1.612 175.465 177.584 -0.846 0.000 1.178 101 A CA -0.515 51.243 52.037 -0.466 0.000 0.817 101 A CB 0.730 19.596 19.000 -0.223 0.000 1.189 101 A HN 0.611 8.761 8.150 0.000 0.000 0.489 102 Y N 0.761 121.090 120.300 0.050 0.000 2.361 102 Y HA 0.288 4.853 4.550 0.025 0.000 0.328 102 Y C 0.433 176.379 175.900 0.077 0.000 1.044 102 Y CA -0.609 57.526 58.100 0.058 0.000 1.085 102 Y CB 1.150 39.643 38.460 0.055 0.000 1.194 102 Y HN 0.786 9.066 8.280 0.000 0.000 0.438 103 Y N 2.550 122.900 120.300 0.082 0.000 2.097 103 Y HA -0.248 4.318 4.550 0.026 0.000 0.282 103 Y C 0.911 176.853 175.900 0.070 0.000 1.152 103 Y CA 2.527 60.651 58.100 0.040 0.000 1.136 103 Y CB 0.281 38.737 38.460 -0.007 0.000 0.975 103 Y HN 0.819 9.099 8.280 0.000 0.000 0.498 104 D N -2.379 118.046 120.400 0.040 0.000 2.954 104 D HA 0.072 4.727 4.640 0.025 0.000 0.137 104 D C -0.583 175.860 176.300 0.239 0.000 1.293 104 D CA 0.046 54.080 54.000 0.057 0.000 1.560 104 D CB -0.917 39.902 40.800 0.032 0.000 1.654 104 D HN 0.135 8.505 8.370 0.000 0.000 0.193 105 Y N 0.919 121.317 120.300 0.163 0.000 2.304 105 Y HA 0.478 5.043 4.550 0.025 0.000 0.327 105 Y C 0.920 176.791 175.900 -0.049 0.000 1.209 105 Y CA -1.123 56.915 58.100 -0.104 0.000 1.299 105 Y CB 0.923 39.292 38.460 -0.151 0.000 1.249 105 Y HN 0.221 8.501 8.280 0.000 0.000 0.519 106 L N -0.375 120.815 121.223 -0.056 0.000 2.693 106 L HA 0.504 4.859 4.340 0.025 0.000 0.235 106 L C -0.445 176.443 176.870 0.031 0.000 1.127 106 L CA -0.132 54.638 54.840 -0.116 0.000 0.914 106 L CB -0.667 41.080 42.059 -0.521 0.000 1.193 106 L HN 0.688 8.918 8.230 0.000 0.000 0.502 107 N N 0.342 119.126 118.700 0.140 0.000 2.710 107 N HA 0.622 5.378 4.740 0.025 0.000 0.257 107 N C -1.589 173.900 175.510 -0.035 0.000 1.140 107 N CA 0.316 53.413 53.050 0.078 0.000 0.953 107 N CB 1.957 40.430 38.487 -0.022 0.000 1.664 107 N HN 0.091 8.471 8.380 0.000 0.000 0.497 108 A N 2.901 125.629 122.820 -0.154 0.000 3.297 108 A HA 0.429 4.764 4.320 0.025 0.000 0.304 108 A C -2.539 174.847 177.584 -0.330 0.000 0.963 108 A CA -0.970 50.786 52.037 -0.468 0.000 0.935 108 A CB 0.093 18.627 19.000 -0.777 0.000 1.093 108 A HN 0.473 8.623 8.150 0.000 0.000 0.480 109 P HA 0.116 4.536 4.420 0.000 0.000 0.269 109 P C -0.485 176.732 177.300 -0.139 0.000 1.209 109 P CA 0.232 63.252 63.100 -0.133 0.000 0.776 109 P CB 0.873 32.524 31.700 -0.082 0.000 0.876 110 K N 1.598 121.937 120.400 -0.101 0.000 2.237 110 K HA 0.278 4.614 4.320 0.025 0.000 0.270 110 K C -0.272 176.348 176.600 0.033 0.000 1.015 110 K CA -0.123 56.117 56.287 -0.078 0.000 0.949 110 K CB 0.257 32.703 32.500 -0.090 0.000 0.976 110 K HN 0.385 8.635 8.250 0.000 0.000 0.472 111 F N 3.537 123.395 119.950 -0.154 0.000 2.382 111 F HA 0.261 4.803 4.527 0.026 0.000 0.361 111 F C -1.041 174.686 175.800 -0.122 0.000 1.109 111 F CA -1.224 56.698 58.000 -0.129 0.000 1.031 111 F CB 0.688 39.612 39.000 -0.127 0.000 1.234 111 F HN 0.068 8.368 8.300 0.000 0.000 0.445 112 V N 7.927 127.693 119.914 -0.247 0.000 2.350 112 V HA 0.363 4.498 4.120 0.025 0.000 0.276 112 V C 0.276 176.077 176.094 -0.489 0.000 1.028 112 V CA -0.548 61.547 62.300 -0.340 0.000 0.860 112 V CB 1.112 32.814 31.823 -0.202 0.000 0.990 112 V HN 0.539 8.729 8.190 0.000 0.000 0.453 113 I N 5.449 125.706 120.570 -0.521 0.000 2.354 113 I HA 0.495 4.680 4.170 0.025 0.000 0.292 113 I C 0.061 176.009 176.117 -0.281 0.000 0.989 113 I CA -0.428 60.571 61.300 -0.502 0.000 1.188 113 I CB 1.324 38.903 38.000 -0.701 0.000 1.342 113 I HN 0.487 8.697 8.210 0.000 0.000 0.457 114 K N 6.108 126.391 120.400 -0.194 0.000 2.378 114 K HA 0.569 4.904 4.320 0.025 0.000 0.252 114 K C -0.976 175.608 176.600 -0.026 0.000 0.931 114 K CA -0.984 55.248 56.287 -0.093 0.000 0.794 114 K CB 2.914 35.353 32.500 -0.100 0.000 1.181 114 K HN 0.437 8.687 8.250 0.000 0.000 0.425 115 K N 2.366 122.804 120.400 0.063 0.000 2.513 115 K HA 0.134 4.470 4.320 0.025 0.000 0.251 115 K C -1.295 175.347 176.600 0.070 0.000 0.939 115 K CA -0.562 55.763 56.287 0.063 0.000 0.793 115 K CB 2.013 34.561 32.500 0.081 0.000 1.241 115 K HN 0.641 8.891 8.250 0.000 0.000 0.431 116 E N 3.194 123.414 120.200 0.034 0.000 2.324 116 E HA 0.146 4.511 4.350 0.025 0.000 0.271 116 E C -1.286 175.336 176.600 0.037 0.000 1.028 116 E CA -0.312 56.106 56.400 0.030 0.000 0.890 116 E CB 0.907 30.617 29.700 0.016 0.000 1.004 116 E HN 0.277 8.637 8.360 0.000 0.000 0.431 117 V N 6.773 126.714 119.914 0.045 0.000 2.419 117 V HA 0.099 4.234 4.120 0.025 0.000 0.287 117 V C 0.128 176.240 176.094 0.031 0.000 1.017 117 V CA -0.642 61.682 62.300 0.040 0.000 0.844 117 V CB 1.172 33.033 31.823 0.064 0.000 1.011 117 V HN 0.955 9.145 8.190 0.000 0.000 0.429 118 D N 4.204 124.617 120.400 0.020 0.000 4.049 118 D HA -0.341 4.314 4.640 0.025 0.000 0.154 118 D C 1.567 177.876 176.300 0.015 0.000 0.764 118 D CA 2.282 56.292 54.000 0.016 0.000 1.058 118 D CB -0.648 40.161 40.800 0.015 0.000 0.472 118 D HN 0.776 9.146 8.370 0.000 0.000 0.449 119 A N 1.302 124.131 122.820 0.015 0.000 2.278 119 A HA 0.530 4.866 4.320 0.025 0.000 0.212 119 A C 0.933 178.525 177.584 0.013 0.000 1.213 119 A CA 1.674 53.718 52.037 0.012 0.000 0.840 119 A CB -0.036 18.970 19.000 0.010 0.000 0.866 119 A HN 0.569 8.719 8.150 0.000 0.000 0.489 120 G N -1.851 106.961 108.800 0.020 0.000 2.947 120 G HA2 0.492 4.467 3.960 0.025 0.000 0.293 120 G HA3 0.492 4.467 3.960 0.025 0.000 0.293 120 G C -1.312 173.606 174.900 0.029 0.000 1.243 120 G CA 0.210 45.323 45.100 0.020 0.000 0.802 120 G HN 0.621 8.911 8.290 0.000 0.000 0.560 121 V N -0.213 119.719 119.914 0.030 0.000 2.709 121 V HA 0.704 4.840 4.120 0.025 0.000 0.308 121 V C -1.732 174.400 176.094 0.063 0.000 1.062 121 V CA -0.974 61.349 62.300 0.039 0.000 0.901 121 V CB 1.545 33.367 31.823 -0.002 0.000 1.003 121 V HN 0.854 9.044 8.190 0.000 0.000 0.425 122 Y N 4.681 124.972 120.300 -0.015 0.000 2.323 122 Y HA 0.741 5.306 4.550 0.025 0.000 0.331 122 Y C 0.037 175.922 175.900 -0.024 0.000 1.092 122 Y CA 0.084 58.183 58.100 -0.001 0.000 1.150 122 Y CB 1.776 40.248 38.460 0.019 0.000 1.200 122 Y HN 0.693 8.973 8.280 0.000 0.000 0.472 123 T N 5.773 119.845 114.554 -0.803 0.000 2.886 123 T HA 0.277 4.642 4.350 0.025 0.000 0.292 123 T C -2.006 172.274 174.700 -0.699 0.000 1.012 123 T CA -0.569 61.184 62.100 -0.578 0.000 0.982 123 T CB 0.812 69.491 68.868 -0.315 0.000 1.018 123 T HN 0.688 8.928 8.240 0.000 0.000 0.451 124 H N 1.197 119.973 119.070 -0.489 0.000 2.689 124 H HA 0.704 5.275 4.556 0.025 0.000 0.346 124 H C -1.630 173.578 175.328 -0.200 0.000 1.037 124 H CA -0.489 55.412 56.048 -0.244 0.000 1.234 124 H CB 0.972 30.731 29.762 -0.005 0.000 1.572 124 H HN 0.405 8.685 8.280 0.000 0.000 0.524 125 V N 5.599 125.119 119.914 -0.657 0.000 2.588 125 V HA 0.469 4.604 4.120 0.025 0.000 0.304 125 V C -0.910 174.881 176.094 -0.505 0.000 1.042 125 V CA -0.742 61.273 62.300 -0.473 0.000 0.877 125 V CB 1.427 33.085 31.823 -0.274 0.000 0.996 125 V HN 0.922 9.112 8.190 0.000 0.000 0.425 126 K N 3.520 123.744 120.400 -0.293 0.000 2.509 126 K HA 0.769 5.105 4.320 0.025 0.000 0.266 126 K C -1.136 175.389 176.600 -0.125 0.000 0.987 126 K CA -1.073 55.128 56.287 -0.142 0.000 0.868 126 K CB 1.581 34.106 32.500 0.042 0.000 1.421 126 K HN 0.241 8.491 8.250 0.000 0.000 0.444 127 R N 1.168 121.543 120.500 -0.207 0.000 2.312 127 R HA 0.226 4.581 4.340 0.025 0.000 0.311 127 R C -0.893 175.140 176.300 -0.446 0.000 1.004 127 R CA -0.724 55.118 56.100 -0.430 0.000 0.902 127 R CB 0.470 30.274 30.300 -0.827 0.000 1.073 127 R HN 0.844 9.114 8.270 0.000 0.000 0.457 128 H N 2.811 121.631 119.070 -0.417 0.000 2.787 128 H HA 0.216 4.787 4.556 0.025 0.000 0.275 128 H C -0.648 174.459 175.328 -0.368 0.000 1.183 128 H CA -0.356 55.501 56.048 -0.318 0.000 1.290 128 H CB -0.209 29.380 29.762 -0.287 0.000 1.438 128 H HN 0.376 8.656 8.280 0.000 0.000 0.487 129 Y N 4.597 124.635 120.300 -0.438 0.000 2.620 129 Y HA 0.012 4.577 4.550 0.025 0.000 0.330 129 Y C 0.345 175.895 175.900 -0.582 0.000 1.186 129 Y CA 0.087 57.878 58.100 -0.515 0.000 1.467 129 Y CB 0.252 38.422 38.460 -0.485 0.000 1.262 129 Y HN 0.487 8.767 8.280 0.000 0.000 0.550 130 I N 4.788 125.123 120.570 -0.392 0.000 2.378 130 I HA 0.087 4.272 4.170 0.025 0.000 0.291 130 I C -0.513 175.326 176.117 -0.463 0.000 0.992 130 I CA -0.959 60.167 61.300 -0.290 0.000 1.154 130 I CB 1.113 39.035 38.000 -0.129 0.000 1.315 130 I HN 0.713 8.923 8.210 0.000 0.000 0.448 131 Y N 3.810 124.102 120.300 -0.013 0.000 2.453 131 Y HA 0.294 4.859 4.550 0.025 0.000 0.247 131 Y C 0.584 176.413 175.900 -0.119 0.000 1.124 131 Y CA -0.252 57.816 58.100 -0.052 0.000 1.243 131 Y CB 0.595 39.046 38.460 -0.015 0.000 1.213 131 Y HN 0.348 8.628 8.280 0.000 0.000 0.523 132 K N 0.639 121.045 120.400 0.009 0.000 2.207 132 K HA 0.225 4.560 4.320 0.025 0.000 0.255 132 K C 0.278 176.834 176.600 -0.073 0.000 0.941 132 K CA -0.438 55.838 56.287 -0.019 0.000 0.825 132 K CB 1.747 34.263 32.500 0.026 0.000 1.119 132 K HN 0.118 8.368 8.250 0.000 0.000 0.430 133 E N 1.368 121.535 120.200 -0.055 0.000 2.150 133 E HA -0.129 4.236 4.350 0.025 0.000 0.193 133 E C -0.347 176.250 176.600 -0.005 0.000 0.985 133 E CA 1.065 57.447 56.400 -0.030 0.000 0.814 133 E CB 0.264 29.992 29.700 0.047 0.000 0.752 133 E HN 0.426 8.786 8.360 0.000 0.000 0.466 134 E N 0.785 120.988 120.200 0.005 0.000 2.191 134 E HA 0.373 4.738 4.350 0.025 0.000 0.263 134 E C -1.663 174.936 176.600 -0.003 0.000 0.881 134 E CA -0.400 56.004 56.400 0.006 0.000 0.757 134 E CB 2.833 32.544 29.700 0.019 0.000 1.147 134 E HN -0.144 8.216 8.360 0.000 0.000 0.414 135 V N 2.878 122.782 119.914 -0.017 0.000 2.638 135 V HA 0.415 4.550 4.120 0.025 0.000 0.306 135 V C -0.528 175.538 176.094 -0.046 0.000 1.052 135 V CA -0.493 61.787 62.300 -0.032 0.000 0.885 135 V CB 2.028 33.828 31.823 -0.038 0.000 0.999 135 V HN 0.778 8.968 8.190 0.000 0.000 0.424 136 S N 6.337 122.008 115.700 -0.048 0.000 2.584 136 S HA 0.408 4.893 4.470 0.025 0.000 0.273 136 S C 1.039 175.598 174.600 -0.069 0.000 1.311 136 S CA -0.633 57.540 58.200 -0.044 0.000 1.034 136 S CB 1.285 64.485 63.200 -0.000 0.000 0.939 136 S HN 0.758 9.068 8.310 0.000 0.000 0.513 137 L N 1.362 122.542 121.223 -0.071 0.000 2.191 137 L HA -0.112 4.243 4.340 0.025 0.000 0.212 137 L C 2.750 179.570 176.870 -0.084 0.000 1.103 137 L CA 1.376 56.202 54.840 -0.024 0.000 0.769 137 L CB -0.541 41.519 42.059 0.002 0.000 0.908 137 L HN 0.885 9.115 8.230 0.000 0.000 0.438 138 K N 0.829 121.196 120.400 -0.056 0.000 2.009 138 K HA -0.284 4.051 4.320 0.025 0.000 0.210 138 K C 2.022 178.614 176.600 -0.013 0.000 1.049 138 K CA 2.070 58.361 56.287 0.007 0.000 0.929 138 K CB -0.069 32.500 32.500 0.115 0.000 0.714 138 K HN 0.282 8.532 8.250 0.000 0.000 0.440 139 E N 0.435 120.514 120.200 -0.202 0.000 2.077 139 E HA -0.173 4.193 4.350 0.025 0.000 0.193 139 E C 2.209 178.609 176.600 -0.333 0.000 0.989 139 E CA 1.006 56.997 56.400 -0.681 0.000 0.800 139 E CB -0.017 29.174 29.700 -0.848 0.000 0.746 139 E HN 0.334 8.694 8.360 0.000 0.000 0.452 140 L N 0.621 121.732 121.223 -0.188 0.000 2.017 140 L HA -0.199 4.157 4.340 0.025 0.000 0.208 140 L C 2.430 179.218 176.870 -0.137 0.000 1.073 140 L CA 1.685 56.439 54.840 -0.144 0.000 0.745 140 L CB -0.480 41.549 42.059 -0.050 0.000 0.894 140 L HN 0.250 8.480 8.230 0.000 0.000 0.432 141 D N -0.156 120.090 120.400 -0.257 0.000 2.092 141 D HA -0.294 4.361 4.640 0.025 0.000 0.193 141 D C 2.054 178.287 176.300 -0.111 0.000 0.994 141 D CA 1.433 55.128 54.000 -0.508 0.000 0.828 141 D CB -0.117 40.119 40.800 -0.940 0.000 0.963 141 D HN 0.196 8.566 8.370 0.000 0.000 0.450 142 F N 0.945 120.912 119.950 0.028 0.000 2.102 142 F HA -0.081 4.462 4.527 0.026 0.000 0.298 142 F C 2.075 177.990 175.800 0.192 0.000 1.105 142 F CA 1.269 59.459 58.000 0.317 0.000 1.239 142 F CB -0.021 39.245 39.000 0.445 0.000 0.991 142 F HN -0.145 8.155 8.300 0.000 0.000 0.474 143 K N 0.397 120.977 120.400 0.300 0.000 2.097 143 K HA -0.094 4.242 4.320 0.025 0.000 0.205 143 K C 2.194 178.856 176.600 0.103 0.000 1.050 143 K CA 1.345 57.772 56.287 0.232 0.000 0.938 143 K CB -0.775 31.850 32.500 0.208 0.000 0.718 143 K HN 0.381 8.631 8.250 0.000 0.000 0.442 144 L N 0.450 121.634 121.223 -0.064 0.000 2.072 144 L HA -0.101 4.254 4.340 0.025 0.000 0.205 144 L C 2.595 179.484 176.870 0.032 0.000 1.079 144 L CA 1.071 55.817 54.840 -0.157 0.000 0.752 144 L CB -0.317 41.493 42.059 -0.415 0.000 0.906 144 L HN 0.126 8.356 8.230 0.000 0.000 0.436 145 R N -0.291 120.153 120.500 -0.093 0.000 2.115 145 R HA -0.186 4.169 4.340 0.025 0.000 0.230 145 R C 2.233 178.505 176.300 -0.046 0.000 1.111 145 R CA 1.155 57.161 56.100 -0.157 0.000 0.976 145 R CB -0.258 29.701 30.300 -0.568 0.000 0.870 145 R HN 0.410 8.680 8.270 0.000 0.000 0.445 146 Q N -0.044 119.729 119.800 -0.045 0.000 2.084 146 Q HA -0.228 4.127 4.340 0.025 0.000 0.202 146 Q C 1.741 177.825 176.000 0.140 0.000 0.978 146 Q CA 1.579 57.388 55.803 0.011 0.000 0.844 146 Q CB -0.136 28.608 28.738 0.011 0.000 0.898 146 Q HN 0.345 8.615 8.270 0.000 0.000 0.426 147 Y N 0.353 120.715 120.300 0.102 0.000 2.200 147 Y HA -0.166 4.399 4.550 0.025 0.000 0.290 147 Y C 1.657 177.701 175.900 0.241 0.000 1.137 147 Y CA 1.470 59.687 58.100 0.194 0.000 1.163 147 Y CB 0.000 38.638 38.460 0.296 0.000 0.988 147 Y HN 0.105 8.385 8.280 0.000 0.000 0.518 148 L N -0.702 120.723 121.223 0.336 0.000 2.093 148 L HA -0.211 4.144 4.340 0.025 0.000 0.208 148 L C 2.291 179.206 176.870 0.075 0.000 1.085 148 L CA 1.211 56.211 54.840 0.266 0.000 0.755 148 L CB -0.497 41.663 42.059 0.169 0.000 0.904 148 L HN 0.250 8.480 8.230 0.000 0.000 0.435 149 I N -0.461 120.119 120.570 0.017 0.000 2.202 149 I HA -0.294 3.891 4.170 0.025 0.000 0.242 149 I C 2.700 178.783 176.117 -0.056 0.000 1.091 149 I CA 1.139 62.435 61.300 -0.006 0.000 1.368 149 I CB -0.193 37.845 38.000 0.063 0.000 1.058 149 I HN 0.277 8.487 8.210 0.000 0.000 0.410 150 Q N 1.286 121.041 119.800 -0.076 0.000 2.084 150 Q HA -0.177 4.178 4.340 0.025 0.000 0.202 150 Q C 1.583 177.411 176.000 -0.287 0.000 0.978 150 Q CA 1.858 57.575 55.803 -0.144 0.000 0.844 150 Q CB -0.002 28.667 28.738 -0.115 0.000 0.898 150 Q HN 0.454 8.724 8.270 0.000 0.000 0.426 151 N N -1.726 116.703 118.700 -0.452 0.000 2.227 151 N HA 0.092 4.847 4.740 0.025 0.000 0.196 151 N C -0.459 174.328 175.510 -1.205 0.000 1.142 151 N CA 0.220 52.757 53.050 -0.855 0.000 0.887 151 N CB 0.684 38.438 38.487 -1.221 0.000 1.022 151 N HN 0.196 8.576 8.380 0.000 0.000 0.500 152 F N 1.214 121.027 119.950 -0.228 0.000 2.810 152 F HA 0.280 4.822 4.527 0.025 0.000 0.353 152 F C -0.090 175.613 175.800 -0.161 0.000 1.227 152 F CA -0.755 57.125 58.000 -0.199 0.000 1.210 152 F CB 0.251 39.152 39.000 -0.165 0.000 1.039 152 F HN -0.266 8.034 8.300 0.000 0.000 0.509 153 D N 0.785 121.136 120.400 -0.082 0.000 2.882 153 D HA -0.214 4.442 4.640 0.025 0.000 0.229 153 D C 0.215 176.489 176.300 -0.043 0.000 1.167 153 D CA 0.473 54.439 54.000 -0.058 0.000 0.759 153 D CB -1.093 39.672 40.800 -0.057 0.000 1.088 153 D HN 0.243 8.613 8.370 0.000 0.000 0.425 154 L N 0.086 121.260 121.223 -0.082 0.000 2.499 154 L HA -0.006 4.349 4.340 0.025 0.000 0.273 154 L C 0.560 177.323 176.870 -0.180 0.000 1.195 154 L CA 0.344 55.030 54.840 -0.258 0.000 0.882 154 L CB -0.295 41.515 42.059 -0.414 0.000 1.133 154 L HN 0.220 8.450 8.230 0.000 0.000 0.483 155 Y N 1.968 122.307 120.300 0.066 0.000 4.841 155 Y HA -0.304 4.261 4.550 0.026 0.000 0.242 155 Y C 1.428 177.411 175.900 0.139 0.000 1.002 155 Y CA 1.004 59.160 58.100 0.094 0.000 2.011 155 Y CB -2.046 36.498 38.460 0.139 0.000 1.554 155 Y HN 0.670 8.950 8.280 0.000 0.000 0.618 156 K N 0.865 121.373 120.400 0.180 0.000 2.400 156 K HA 0.067 4.402 4.320 0.025 0.000 0.194 156 K C 0.910 177.565 176.600 0.092 0.000 1.033 156 K CA 0.991 57.373 56.287 0.157 0.000 1.021 156 K CB 0.376 32.907 32.500 0.052 0.000 0.808 156 K HN 0.514 8.764 8.250 0.000 0.000 0.505 157 K N -0.713 119.702 120.400 0.025 0.000 2.522 157 K HA 0.233 4.568 4.320 0.025 0.000 0.275 157 K C -1.095 175.453 176.600 -0.087 0.000 1.006 157 K CA -0.855 55.385 56.287 -0.077 0.000 0.890 157 K CB 0.749 33.252 32.500 0.006 0.000 1.475 157 K HN -0.329 7.921 8.250 0.000 0.000 0.441 158 F N 2.406 122.390 119.950 0.056 0.000 2.543 158 F HA 0.120 4.662 4.527 0.025 0.000 0.375 158 F C -1.068 174.774 175.800 0.070 0.000 1.075 158 F CA -1.457 56.580 58.000 0.061 0.000 1.225 158 F CB 0.551 39.568 39.000 0.028 0.000 1.099 158 F HN 0.482 8.782 8.300 0.000 0.000 0.561 159 P HA -0.139 4.281 4.420 0.000 0.000 0.222 159 P C 0.219 177.605 177.300 0.143 0.000 1.153 159 P CA 1.043 64.245 63.100 0.170 0.000 0.798 159 P CB 0.423 32.244 31.700 0.202 0.000 0.796 160 K N -0.791 119.709 120.400 0.168 0.000 1.699 160 K HA -0.194 4.141 4.320 0.025 0.000 0.127 160 K C 0.577 177.225 176.600 0.080 0.000 1.157 160 K CA 1.978 58.324 56.287 0.099 0.000 0.341 160 K CB -2.097 30.448 32.500 0.076 0.000 0.645 160 K HN 0.116 8.366 8.250 0.000 0.000 0.848 161 D N 1.523 121.956 120.400 0.056 0.000 2.325 161 D HA 0.086 4.741 4.640 0.025 0.000 0.234 161 D C -0.314 176.013 176.300 0.044 0.000 1.122 161 D CA 0.363 54.391 54.000 0.047 0.000 0.850 161 D CB 0.005 40.823 40.800 0.030 0.000 0.921 161 D HN 0.184 8.554 8.370 0.000 0.000 0.513 162 S N 0.980 116.709 115.700 0.049 0.000 2.552 162 S HA 0.138 4.624 4.470 0.025 0.000 0.289 162 S C 0.526 175.155 174.600 0.048 0.000 1.304 162 S CA 0.277 58.497 58.200 0.033 0.000 1.063 162 S CB 1.096 64.306 63.200 0.017 0.000 0.848 162 S HN 0.123 8.433 8.310 0.000 0.000 0.499 163 K N 1.497 121.921 120.400 0.039 0.000 2.536 163 K HA 0.546 4.881 4.320 0.025 0.000 0.269 163 K C -1.205 175.434 176.600 0.066 0.000 0.965 163 K CA -0.617 55.708 56.287 0.062 0.000 0.860 163 K CB 1.828 34.354 32.500 0.043 0.000 1.423 163 K HN 0.407 8.657 8.250 0.000 0.000 0.438 164 I N 1.740 122.373 120.570 0.105 0.000 2.404 164 I HA 0.322 4.507 4.170 0.025 0.000 0.293 164 I C -0.621 175.469 176.117 -0.046 0.000 0.992 164 I CA -0.697 60.670 61.300 0.112 0.000 1.149 164 I CB 1.762 39.915 38.000 0.254 0.000 1.315 164 I HN 0.370 8.580 8.210 0.000 0.000 0.446 165 K N 5.937 126.301 120.400 -0.059 0.000 2.413 165 K HA 0.569 4.904 4.320 0.025 0.000 0.257 165 K C -1.596 174.937 176.600 -0.112 0.000 0.946 165 K CA -0.534 55.678 56.287 -0.125 0.000 0.823 165 K CB 1.870 34.281 32.500 -0.149 0.000 1.109 165 K HN 0.369 8.619 8.250 0.000 0.000 0.427 166 V N 6.668 126.501 119.914 -0.136 0.000 2.311 166 V HA 0.329 4.464 4.120 0.025 0.000 0.275 166 V C -0.008 176.115 176.094 0.048 0.000 1.022 166 V CA -0.683 61.580 62.300 -0.061 0.000 0.830 166 V CB 0.813 32.582 31.823 -0.090 0.000 1.012 166 V HN 0.690 8.880 8.190 0.000 0.000 0.452 167 I N 6.093 126.675 120.570 0.020 0.000 2.342 167 I HA 0.347 4.532 4.170 0.025 0.000 0.291 167 I C 0.192 176.333 176.117 0.040 0.000 1.010 167 I CA -0.194 61.130 61.300 0.039 0.000 1.308 167 I CB 1.198 39.191 38.000 -0.013 0.000 1.400 167 I HN 0.384 8.594 8.210 0.000 0.000 0.488 168 M N 5.096 124.727 119.600 0.050 0.000 2.368 168 M HA 0.286 4.781 4.480 0.025 0.000 0.311 168 M C 1.098 177.410 176.300 0.020 0.000 1.168 168 M CA -0.372 54.954 55.300 0.043 0.000 1.044 168 M CB 0.743 33.373 32.600 0.050 0.000 1.506 168 M HN 0.445 8.735 8.290 0.000 0.000 0.475 169 K N 0.706 121.117 120.400 0.017 0.000 2.442 169 K HA -0.137 4.198 4.320 0.025 0.000 0.198 169 K C 0.627 177.230 176.600 0.005 0.000 1.042 169 K CA 1.132 57.425 56.287 0.009 0.000 0.958 169 K CB -0.068 32.438 32.500 0.010 0.000 0.766 169 K HN 0.619 8.869 8.250 0.000 0.000 0.474 170 D N -0.925 119.477 120.400 0.004 0.000 2.340 170 D HA 0.026 4.682 4.640 0.025 0.000 0.217 170 D C 1.101 177.396 176.300 -0.009 0.000 1.081 170 D CA 0.666 54.664 54.000 -0.004 0.000 0.842 170 D CB 0.440 41.235 40.800 -0.008 0.000 0.934 170 D HN 0.219 8.589 8.370 0.000 0.000 0.511 171 G N -0.449 108.351 108.800 -0.000 0.000 2.217 171 G HA2 -0.185 3.791 3.960 0.025 0.000 0.246 171 G HA3 -0.185 3.791 3.960 0.025 0.000 0.246 171 G C 0.700 175.617 174.900 0.028 0.000 0.990 171 G CA 0.058 45.166 45.100 0.014 0.000 0.627 171 G HN 0.783 9.073 8.290 0.000 0.000 0.522 172 G N -0.266 108.511 108.800 -0.038 0.000 2.572 172 G HA2 0.727 4.703 3.960 0.025 0.000 0.261 172 G HA3 0.727 4.703 3.960 0.025 0.000 0.261 172 G C -0.368 174.467 174.900 -0.108 0.000 1.197 172 G CA 0.148 45.159 45.100 -0.149 0.000 0.870 172 G HN 1.588 9.878 8.290 0.000 0.000 0.548 173 Y N -2.054 118.049 120.300 -0.328 0.000 2.609 173 Y HA 0.693 5.258 4.550 0.026 0.000 0.336 173 Y C -1.839 173.763 175.900 -0.496 0.000 1.129 173 Y CA -2.128 55.778 58.100 -0.323 0.000 1.040 173 Y CB 1.072 39.426 38.460 -0.177 0.000 1.310 173 Y HN 0.492 8.772 8.280 0.000 0.000 0.460 174 Y N 0.179 120.485 120.300 0.009 0.000 2.509 174 Y HA 0.749 5.315 4.550 0.025 0.000 0.341 174 Y C -0.209 175.567 175.900 -0.205 0.000 1.038 174 Y CA -0.934 57.079 58.100 -0.144 0.000 1.089 174 Y CB 2.697 41.010 38.460 -0.246 0.000 1.241 174 Y HN 0.731 9.011 8.280 0.000 0.000 0.468 175 T N 3.378 117.907 114.554 -0.043 0.000 2.861 175 T HA 0.547 4.913 4.350 0.025 0.000 0.287 175 T C -1.504 173.167 174.700 -0.049 0.000 1.003 175 T CA -0.649 61.395 62.100 -0.093 0.000 0.977 175 T CB 0.514 69.431 68.868 0.081 0.000 0.996 175 T HN 0.170 8.410 8.240 0.000 0.000 0.448 176 F N 1.928 121.928 119.950 0.084 0.000 2.403 176 F HA 0.365 4.907 4.527 0.025 0.000 0.355 176 F C 0.699 176.532 175.800 0.054 0.000 1.119 176 F CA -1.634 56.399 58.000 0.056 0.000 1.007 176 F CB 0.952 39.967 39.000 0.024 0.000 1.194 176 F HN 0.482 8.782 8.300 0.000 0.000 0.443 177 E N 4.352 124.698 120.200 0.244 0.000 2.180 177 E HA 0.173 4.539 4.350 0.025 0.000 0.283 177 E C 0.775 177.477 176.600 0.169 0.000 1.061 177 E CA -0.131 56.368 56.400 0.166 0.000 0.861 177 E CB 1.104 30.885 29.700 0.135 0.000 1.056 177 E HN 0.671 9.031 8.360 0.000 0.000 0.407 178 L N 2.859 124.174 121.223 0.153 0.000 2.465 178 L HA -0.146 4.209 4.340 0.025 0.000 0.224 178 L C 1.648 178.688 176.870 0.284 0.000 1.145 178 L CA 0.410 55.357 54.840 0.178 0.000 0.834 178 L CB -0.548 41.556 42.059 0.074 0.000 0.944 178 L HN 0.484 8.714 8.230 0.000 0.000 0.451 179 N N 1.285 120.114 118.700 0.214 0.000 2.521 179 N HA -0.085 4.670 4.740 0.025 0.000 0.188 179 N C 0.169 175.779 175.510 0.166 0.000 1.146 179 N CA 0.243 53.423 53.050 0.216 0.000 0.893 179 N CB -0.046 38.535 38.487 0.157 0.000 0.975 179 N HN 0.466 8.846 8.380 0.000 0.000 0.451 180 K N -1.725 118.770 120.400 0.158 0.000 2.533 180 K HA 0.340 4.675 4.320 0.025 0.000 0.272 180 K C -1.084 175.597 176.600 0.135 0.000 0.985 180 K CA -1.067 55.287 56.287 0.111 0.000 0.876 180 K CB 1.790 34.342 32.500 0.087 0.000 1.452 180 K HN -0.120 8.130 8.250 0.000 0.000 0.439 181 K N 1.315 121.767 120.400 0.087 0.000 2.258 181 K HA 0.094 4.429 4.320 0.025 0.000 0.264 181 K C -0.264 176.389 176.600 0.088 0.000 1.007 181 K CA -0.666 55.685 56.287 0.106 0.000 0.941 181 K CB 0.493 32.929 32.500 -0.106 0.000 0.966 181 K HN 0.600 8.850 8.250 0.000 0.000 0.480 182 L N 3.610 124.914 121.223 0.135 0.000 2.499 182 L HA 0.004 4.359 4.340 0.025 0.000 0.273 182 L C -0.662 176.174 176.870 -0.057 0.000 1.195 182 L CA 0.564 55.420 54.840 0.027 0.000 0.882 182 L CB 0.538 42.589 42.059 -0.014 0.000 1.133 182 L HN 0.580 8.810 8.230 0.000 0.000 0.483 183 Q N 6.860 126.594 119.800 -0.111 0.000 2.274 183 Q HA 0.101 4.456 4.340 0.025 0.000 0.280 183 Q C -1.610 174.173 176.000 -0.362 0.000 1.047 183 Q CA -0.678 55.010 55.803 -0.192 0.000 0.907 183 Q CB 0.146 28.756 28.738 -0.213 0.000 1.171 183 Q HN 0.505 8.775 8.270 0.000 0.000 0.381 184 P HA -0.253 4.167 4.420 0.000 0.000 0.216 184 P C 0.651 177.271 177.300 -1.133 0.000 1.153 184 P CA 1.405 64.059 63.100 -0.743 0.000 0.858 184 P CB 0.005 31.145 31.700 -0.933 0.000 0.789 185 H N -1.197 117.345 119.070 -0.879 0.000 2.567 185 H HA 0.104 4.675 4.556 0.025 0.000 0.276 185 H C 1.257 176.366 175.328 -0.365 0.000 1.016 185 H CA 0.753 56.350 56.048 -0.752 0.000 1.186 185 H CB -0.420 29.174 29.762 -0.280 0.000 1.351 185 H HN 0.178 8.458 8.280 0.000 0.000 0.605 186 R N -0.259 119.831 120.500 -0.682 0.000 2.335 186 R HA 0.261 4.616 4.340 0.025 0.000 0.210 186 R C 1.753 177.931 176.300 -0.204 0.000 0.892 186 R CA 0.004 55.874 56.100 -0.383 0.000 1.048 186 R CB 0.369 30.453 30.300 -0.360 0.000 1.067 186 R HN 0.235 8.505 8.270 0.000 0.000 0.524 187 M N -0.001 119.458 119.600 -0.234 0.000 2.686 187 M HA -0.006 4.489 4.480 0.025 0.000 0.246 187 M C 1.025 177.354 176.300 0.048 0.000 1.096 187 M CA 1.167 56.428 55.300 -0.065 0.000 1.076 187 M CB 0.319 32.907 32.600 -0.020 0.000 1.504 187 M HN -0.070 8.220 8.290 0.000 0.000 0.524 188 S N -0.616 115.127 115.700 0.073 0.000 2.539 188 S HA 0.068 4.553 4.470 0.025 0.000 0.221 188 S C -0.059 174.579 174.600 0.062 0.000 0.987 188 S CA -0.268 58.011 58.200 0.131 0.000 0.929 188 S CB 0.175 63.517 63.200 0.236 0.000 0.832 188 S HN 0.340 8.650 8.310 0.000 0.000 0.492 189 D N 1.900 122.308 120.400 0.013 0.000 2.390 189 D HA 0.287 4.942 4.640 0.025 0.000 0.249 189 D C -0.263 176.010 176.300 -0.045 0.000 1.144 189 D CA 0.386 54.376 54.000 -0.017 0.000 0.880 189 D CB 1.210 41.978 40.800 -0.054 0.000 1.182 189 D HN -0.037 8.333 8.370 0.000 0.000 0.451 190 V N 3.030 122.923 119.914 -0.035 0.000 2.914 190 V HA 0.599 4.734 4.120 0.025 0.000 0.314 190 V C 0.272 176.339 176.094 -0.046 0.000 1.084 190 V CA -0.862 61.414 62.300 -0.039 0.000 0.963 190 V CB 2.030 33.853 31.823 -0.000 0.000 1.025 190 V HN 0.442 8.632 8.190 0.000 0.000 0.432 191 I N -1.074 119.466 120.570 -0.050 0.000 3.074 191 I HA 0.652 4.837 4.170 0.025 0.000 0.310 191 I C -1.034 175.082 176.117 -0.002 0.000 1.153 191 I CA -0.783 60.507 61.300 -0.017 0.000 0.993 191 I CB 2.334 40.311 38.000 -0.038 0.000 1.237 191 I HN 0.477 8.687 8.210 0.000 0.000 0.443 192 D N 2.566 122.977 120.400 0.018 0.000 2.317 192 D HA 0.202 4.857 4.640 0.025 0.000 0.252 192 D C 1.201 177.501 176.300 -0.001 0.000 1.174 192 D CA 0.302 54.309 54.000 0.012 0.000 0.866 192 D CB 2.027 42.841 40.800 0.023 0.000 1.127 192 D HN 0.831 9.201 8.370 0.000 0.000 0.467 193 G N 4.059 112.848 108.800 -0.019 0.000 2.462 193 G HA2 -0.265 3.710 3.960 0.025 0.000 0.220 193 G HA3 -0.265 3.710 3.960 0.025 0.000 0.220 193 G C 1.467 176.346 174.900 -0.036 0.000 1.121 193 G CA 0.360 45.439 45.100 -0.034 0.000 0.758 193 G HN 0.524 8.814 8.290 0.000 0.000 0.559 194 R N -0.231 120.251 120.500 -0.029 0.000 2.276 194 R HA 0.097 4.452 4.340 0.025 0.000 0.203 194 R C 1.606 177.907 176.300 0.002 0.000 1.017 194 R CA 0.606 56.696 56.100 -0.017 0.000 1.010 194 R CB -0.099 30.199 30.300 -0.004 0.000 0.900 194 R HN 0.416 8.686 8.270 0.000 0.000 0.469 195 N N 0.216 118.921 118.700 0.009 0.000 2.336 195 N HA 0.112 4.867 4.740 0.025 0.000 0.189 195 N C -0.305 175.217 175.510 0.022 0.000 1.113 195 N CA -0.160 52.902 53.050 0.020 0.000 0.858 195 N CB 0.443 38.950 38.487 0.034 0.000 0.970 195 N HN 0.052 8.432 8.380 0.000 0.000 0.471 196 I N 1.092 121.668 120.570 0.009 0.000 2.452 196 I HA -0.018 4.167 4.170 0.025 0.000 0.287 196 I C 1.400 177.512 176.117 -0.008 0.000 1.079 196 I CA -0.023 61.279 61.300 0.004 0.000 1.387 196 I CB 1.332 39.322 38.000 -0.016 0.000 1.404 196 I HN 0.058 8.268 8.210 0.000 0.000 0.522 197 E N 6.798 126.995 120.200 -0.004 0.000 2.057 197 E HA 0.080 4.446 4.350 0.025 0.000 0.190 197 E C 0.229 176.812 176.600 -0.028 0.000 0.969 197 E CA 1.135 57.526 56.400 -0.014 0.000 0.812 197 E CB 0.425 30.120 29.700 -0.009 0.000 0.777 197 E HN 0.563 8.923 8.360 0.000 0.000 0.455 198 K N -1.021 119.364 120.400 -0.025 0.000 2.607 198 K HA 0.376 4.711 4.320 0.025 0.000 0.287 198 K C -1.624 174.968 176.600 -0.014 0.000 0.996 198 K CA -0.619 55.651 56.287 -0.028 0.000 0.876 198 K CB 1.027 33.505 32.500 -0.037 0.000 1.496 198 K HN 0.055 8.305 8.250 0.000 0.000 0.415 199 M N 2.147 121.763 119.600 0.027 0.000 2.457 199 M HA 0.393 4.888 4.480 0.025 0.000 0.300 199 M C -1.341 175.066 176.300 0.179 0.000 1.141 199 M CA -0.684 54.667 55.300 0.085 0.000 0.901 199 M CB 2.525 35.151 32.600 0.042 0.000 1.687 199 M HN 0.543 8.833 8.290 0.000 0.000 0.449 200 E N 1.106 121.378 120.200 0.120 0.000 2.343 200 E HA 0.843 5.208 4.350 0.025 0.000 0.270 200 E C -1.318 175.321 176.600 0.065 0.000 0.895 200 E CA -1.088 55.324 56.400 0.019 0.000 0.767 200 E CB 2.741 32.400 29.700 -0.069 0.000 1.248 200 E HN 0.706 9.066 8.360 0.000 0.000 0.440 201 A N 2.236 125.001 122.820 -0.091 0.000 2.402 201 A HA 0.548 4.883 4.320 0.025 0.000 0.291 201 A C -1.382 176.130 177.584 -0.121 0.000 1.051 201 A CA -0.849 51.154 52.037 -0.057 0.000 0.716 201 A CB 0.698 19.653 19.000 -0.076 0.000 1.223 201 A HN 0.565 8.715 8.150 0.000 0.000 0.425 202 N N 1.743 120.403 118.700 -0.066 0.000 2.476 202 N HA 0.632 5.387 4.740 0.025 0.000 0.257 202 N C -0.447 175.038 175.510 -0.042 0.000 0.970 202 N CA -0.267 52.745 53.050 -0.063 0.000 0.938 202 N CB 1.246 39.703 38.487 -0.050 0.000 1.144 202 N HN 0.750 9.130 8.380 0.000 0.000 0.500 203 I N -1.844 118.696 120.570 -0.050 0.000 2.957 203 I HA 0.669 4.854 4.170 0.025 0.000 0.310 203 I C -0.208 175.900 176.117 -0.015 0.000 1.063 203 I CA -1.113 60.166 61.300 -0.035 0.000 1.033 203 I CB 2.135 40.101 38.000 -0.056 0.000 1.230 203 I HN 0.094 8.304 8.210 0.000 0.000 0.447 204 R N 0.000 120.498 120.500 -0.004 0.000 2.786 204 R HA 0.000 4.355 4.340 0.025 0.000 0.208 204 R CA 0.000 56.106 56.100 0.010 0.000 0.921 204 R CB 0.000 30.319 30.300 0.032 0.000 0.687 204 R HN 0.000 8.270 8.270 0.000 0.000 0.535