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 2l3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKRGFPAVL DENTEILILG SLPSDESIRK QQYYGNPGND FWRLVGHAIG DATA SEQUENCE ENLQDMAYEK KLKTLKHNRI GLWDVFKAGS REGSQDSKIG DEEINDFSGL DATA SEQUENCE KEMVPKLRLI CFNGRKAGEY EPLLRGMGYE TKVLPSSSGA NRRFSKNRES DATA SEQUENCE EWEAVFRHLE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.474 4.480 -0.009 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 I N 0.398 120.957 120.570 -0.020 0.000 2.529 2 I HA -0.045 4.104 4.170 -0.036 0.000 0.284 2 I C -0.249 175.848 176.117 -0.032 0.000 1.082 2 I CA -0.942 60.341 61.300 -0.029 0.000 1.406 2 I CB -0.276 37.708 38.000 -0.028 0.000 1.405 2 I HN 0.271 8.472 8.210 -0.015 0.000 0.548 3 K N 7.719 128.092 120.400 -0.045 0.000 2.285 3 K HA 0.095 4.385 4.320 -0.049 0.000 0.286 3 K C -1.289 175.265 176.600 -0.077 0.000 1.072 3 K CA -1.257 54.996 56.287 -0.058 0.000 0.913 3 K CB 0.063 32.528 32.500 -0.059 0.000 1.067 3 K HN 0.301 8.520 8.250 -0.052 0.000 0.479 4 R N 5.068 125.513 120.500 -0.092 0.000 2.346 4 R HA 0.385 4.849 4.340 -0.074 -0.169 0.311 4 R C 0.588 176.738 176.300 -0.249 0.000 0.983 4 R CA -2.348 53.691 56.100 -0.103 0.000 0.880 4 R CB 1.089 31.365 30.300 -0.040 0.000 1.100 4 R HN 0.162 8.385 8.270 -0.078 0.000 0.453 5 G N 1.076 109.742 108.800 -0.223 0.000 2.570 5 G HA2 0.150 3.731 3.960 -0.632 0.000 0.276 5 G HA3 0.150 4.240 3.960 -0.168 -0.231 0.276 5 G C -0.921 173.795 174.900 -0.306 0.000 1.346 5 G CA -0.429 44.456 45.100 -0.360 0.000 1.034 5 G HN 0.124 8.226 8.290 -0.116 0.117 0.512 6 F N -1.414 118.617 119.950 0.135 0.000 2.508 6 F HA 0.396 4.970 4.527 0.078 0.000 0.325 6 F C -1.759 174.210 175.800 0.281 0.000 1.090 6 F CA -3.068 55.011 58.000 0.132 0.000 0.945 6 F CB 0.589 39.588 39.000 -0.001 0.000 1.156 6 F HN -0.383 8.214 8.300 0.014 -0.289 0.463 7 P HA -0.146 4.401 4.420 0.212 0.000 0.266 7 P C -1.180 176.191 177.300 0.118 0.000 1.186 7 P CA -0.367 62.860 63.100 0.211 0.000 0.767 7 P CB 0.418 32.190 31.700 0.121 0.000 0.820 8 A N 1.255 123.920 122.820 -0.259 0.000 2.524 8 A HA -0.154 4.043 4.320 -0.386 -0.109 0.250 8 A C 0.715 178.222 177.584 -0.128 0.000 1.078 8 A CA 0.294 52.043 52.037 -0.480 0.000 0.761 8 A CB 0.445 18.821 19.000 -1.040 0.000 1.012 8 A HN 0.054 7.996 8.150 -0.347 0.000 0.500 9 V N 6.437 126.367 119.914 0.027 0.000 2.162 9 V HA 0.044 4.190 4.120 0.042 0.000 0.255 9 V C -1.788 174.314 176.094 0.013 0.000 1.304 9 V CA 0.274 62.614 62.300 0.068 0.000 1.198 9 V CB -0.957 30.978 31.823 0.187 0.000 1.333 9 V HN 0.562 8.806 8.190 0.090 0.000 0.493 10 L N 6.352 127.551 121.223 -0.040 0.000 2.354 10 L HA 0.391 4.713 4.340 -0.029 0.000 0.264 10 L C -1.836 175.010 176.870 -0.041 0.000 1.008 10 L CA -1.034 53.773 54.840 -0.055 0.000 0.819 10 L CB 4.598 46.584 42.059 -0.121 0.000 1.339 10 L HN -0.449 7.751 8.230 -0.050 0.000 0.420 11 D N 1.888 122.269 120.400 -0.032 0.000 2.433 11 D HA 0.321 4.945 4.640 -0.027 0.000 0.236 11 D C 0.109 176.391 176.300 -0.030 0.000 1.026 11 D CA -1.272 52.712 54.000 -0.026 0.000 0.884 11 D CB 3.083 43.874 40.800 -0.014 0.000 1.384 11 D HN -0.238 8.114 8.370 -0.030 0.000 0.477 12 E N 0.901 121.086 120.200 -0.024 0.000 2.409 12 E HA -0.294 4.042 4.350 -0.024 0.000 0.198 12 E C -0.784 175.806 176.600 -0.017 0.000 1.024 12 E CA 1.132 57.520 56.400 -0.021 0.000 0.861 12 E CB 0.064 29.755 29.700 -0.015 0.000 0.788 12 E HN 0.280 8.627 8.360 -0.022 0.000 0.521 13 N N 1.336 120.024 118.700 -0.020 0.000 2.626 13 N HA 0.220 4.950 4.740 -0.018 0.000 0.249 13 N C -2.014 173.481 175.510 -0.025 0.000 1.021 13 N CA -0.474 52.563 53.050 -0.021 0.000 0.886 13 N CB 1.341 39.813 38.487 -0.025 0.000 1.149 13 N HN -0.541 7.999 8.380 -0.020 -0.171 0.517 14 T N 4.401 118.939 114.554 -0.026 0.000 3.050 14 T HA 0.292 4.654 4.350 -0.017 -0.022 0.310 14 T C -1.319 173.363 174.700 -0.030 0.000 0.978 14 T CA -0.295 61.790 62.100 -0.025 0.000 1.013 14 T CB 2.608 71.460 68.868 -0.028 0.000 1.000 14 T HN 0.276 8.500 8.240 -0.026 0.000 0.447 15 E N 4.462 124.657 120.200 -0.007 0.000 2.122 15 E HA 0.008 4.522 4.350 -0.000 -0.165 0.190 15 E C -0.202 176.401 176.600 0.006 0.000 0.977 15 E CA 2.182 58.593 56.400 0.017 0.000 0.820 15 E CB 1.428 31.172 29.700 0.074 0.000 0.770 15 E HN 0.257 8.519 8.360 -0.003 0.096 0.462 16 I N -1.902 118.685 120.570 0.029 0.000 2.410 16 I HA 0.608 4.975 4.170 -0.044 -0.223 0.286 16 I C -2.047 174.074 176.117 0.008 0.000 1.009 16 I CA -1.201 60.112 61.300 0.022 0.000 1.111 16 I CB 2.641 40.722 38.000 0.135 0.000 1.262 16 I HN -0.192 8.044 8.210 0.043 0.000 0.443 17 L N 8.502 129.685 121.223 -0.068 0.000 2.265 17 L HA 0.503 4.995 4.340 0.008 -0.148 0.289 17 L C -1.853 174.961 176.870 -0.093 0.000 1.033 17 L CA -1.246 53.565 54.840 -0.049 0.000 0.814 17 L CB 2.201 44.221 42.059 -0.064 0.000 1.203 17 L HN -0.196 7.957 8.230 -0.128 0.000 0.423 18 I N 7.767 128.328 120.570 -0.016 0.000 2.291 18 I HA 0.211 4.486 4.170 -0.150 -0.195 0.290 18 I C -1.401 174.671 176.117 -0.075 0.000 1.050 18 I CA -0.698 60.572 61.300 -0.050 0.000 1.245 18 I CB 0.228 38.295 38.000 0.112 0.000 1.405 18 I HN 0.820 9.057 8.210 0.044 0.000 0.478 19 L N 7.320 128.419 121.223 -0.206 0.000 2.259 19 L HA 0.328 4.708 4.340 -0.022 -0.053 0.288 19 L C 0.580 177.413 176.870 -0.062 0.000 1.051 19 L CA -1.408 53.344 54.840 -0.147 0.000 0.824 19 L CB -0.418 41.445 42.059 -0.327 0.000 1.206 19 L HN 0.159 8.157 8.230 -0.387 0.000 0.429 20 G N 2.682 111.470 108.800 -0.020 0.000 2.631 20 G HA2 0.172 4.304 3.960 0.052 0.000 0.271 20 G HA3 0.172 4.159 3.960 0.044 0.000 0.271 20 G C -0.493 174.442 174.900 0.059 0.000 1.302 20 G CA -0.336 44.786 45.100 0.036 0.000 1.002 20 G HN 0.454 8.732 8.290 -0.020 0.000 0.519 21 S N 0.099 115.869 115.700 0.118 0.000 2.289 21 S HA -0.096 4.386 4.470 0.020 0.000 0.193 21 S C -0.644 174.124 174.600 0.279 0.000 1.002 21 S CA 2.055 60.361 58.200 0.177 0.000 0.951 21 S CB 0.471 63.844 63.200 0.289 0.000 0.920 21 S HN -0.156 8.236 8.310 0.136 0.000 0.502 22 L N 0.601 121.988 121.223 0.274 0.000 2.446 22 L HA 0.646 5.077 4.340 0.152 0.000 0.268 22 L C -2.435 174.479 176.870 0.073 0.000 0.975 22 L CA -2.673 52.273 54.840 0.178 0.000 0.848 22 L CB 3.196 45.341 42.059 0.142 0.000 1.225 22 L HN -0.311 8.059 8.230 0.233 0.000 0.410 23 P HA -0.009 4.482 4.420 0.119 0.000 0.264 23 P C -1.016 176.272 177.300 -0.021 0.000 1.183 23 P CA 0.341 63.418 63.100 -0.037 0.000 0.763 23 P CB 0.417 31.849 31.700 -0.446 0.000 0.807 24 S N 3.112 118.851 115.700 0.065 0.000 2.568 24 S HA -0.131 4.364 4.470 0.042 0.000 0.282 24 S C 1.147 175.775 174.600 0.046 0.000 1.338 24 S CA 0.739 58.975 58.200 0.060 0.000 1.045 24 S CB 0.575 63.830 63.200 0.092 0.000 0.873 24 S HN 0.314 8.699 8.310 0.125 0.000 0.516 25 D N 4.021 124.439 120.400 0.029 0.000 2.178 25 D HA -0.390 4.261 4.640 0.018 0.000 0.201 25 D C 1.478 177.808 176.300 0.051 0.000 0.980 25 D CA 3.569 57.586 54.000 0.028 0.000 0.842 25 D CB -0.307 40.502 40.800 0.015 0.000 0.948 25 D HN 0.568 8.953 8.370 0.025 0.000 0.472 26 E N -1.340 118.893 120.200 0.054 0.000 2.118 26 E HA -0.233 4.140 4.350 0.039 0.000 0.195 26 E C 2.496 179.140 176.600 0.073 0.000 0.992 26 E CA 2.747 59.178 56.400 0.053 0.000 0.804 26 E CB -0.563 29.165 29.700 0.047 0.000 0.741 26 E HN 0.472 8.847 8.360 0.050 0.015 0.458 27 S N -0.213 115.561 115.700 0.122 0.000 2.355 27 S HA -0.214 4.422 4.470 0.122 -0.092 0.222 27 S C 2.182 176.928 174.600 0.243 0.000 1.031 27 S CA 3.491 61.804 58.200 0.189 0.000 0.993 27 S CB -0.122 63.266 63.200 0.314 0.000 0.859 27 S HN -0.529 7.729 8.310 0.119 0.123 0.453 28 I N 0.569 121.305 120.570 0.277 0.000 2.493 28 I HA -0.329 4.228 4.170 0.644 0.000 0.254 28 I C 1.215 177.420 176.117 0.145 0.000 1.160 28 I CA 3.080 64.561 61.300 0.301 0.000 1.445 28 I CB -0.378 37.689 38.000 0.111 0.000 1.086 28 I HN -0.408 7.825 8.210 0.180 0.086 0.433 29 R N -2.324 118.222 120.500 0.076 0.000 2.092 29 R HA -0.182 4.179 4.340 0.035 0.000 0.231 29 R C 1.526 177.827 176.300 0.002 0.000 1.119 29 R CA 1.453 57.572 56.100 0.033 0.000 0.970 29 R CB -0.414 29.899 30.300 0.022 0.000 0.864 29 R HN -0.342 7.946 8.270 0.078 0.029 0.440 30 K N -1.950 118.437 120.400 -0.023 0.000 2.361 30 K HA 0.003 4.278 4.320 -0.074 0.000 0.196 30 K C 0.225 176.720 176.600 -0.175 0.000 1.039 30 K CA -0.139 56.093 56.287 -0.091 0.000 1.001 30 K CB -0.399 32.035 32.500 -0.109 0.000 0.795 30 K HN -0.598 7.652 8.250 0.000 0.000 0.495 31 Q N -7.252 112.455 119.800 -0.154 0.000 2.489 31 Q HA -0.411 3.879 4.340 -0.083 0.000 0.259 31 Q C -1.340 174.081 176.000 -0.965 0.000 0.934 31 Q CA 1.764 57.360 55.803 -0.345 0.000 1.131 31 Q CB -2.479 26.147 28.738 -0.186 0.000 1.472 31 Q HN -0.109 8.037 8.270 -0.027 0.108 0.560 32 Q N -4.299 115.027 119.800 -0.790 0.000 2.331 32 Q HA 0.272 3.975 4.340 -1.061 0.000 0.272 32 Q C 0.369 176.151 176.000 -0.364 0.000 1.062 32 Q CA -1.866 53.388 55.803 -0.914 0.000 0.806 32 Q CB 2.735 30.780 28.738 -1.155 0.000 1.312 32 Q HN -0.462 7.510 8.270 -0.439 0.036 0.431 33 Y N 3.137 123.508 120.300 0.119 0.000 2.165 33 Y HA -0.435 4.375 4.550 0.432 0.000 0.286 33 Y C 1.962 178.169 175.900 0.512 0.000 1.155 33 Y CA 4.535 62.913 58.100 0.463 0.000 1.164 33 Y CB -0.200 38.628 38.460 0.613 0.000 0.978 33 Y HN 0.247 8.570 8.280 0.070 0.000 0.513 34 Y N -1.751 118.890 120.300 0.568 0.000 2.569 34 Y HA -0.263 4.684 4.550 0.663 0.000 0.293 34 Y C 0.999 176.961 175.900 0.104 0.000 1.144 34 Y CA 1.222 59.515 58.100 0.321 0.000 1.321 34 Y CB -0.619 37.809 38.460 -0.052 0.000 0.982 34 Y HN -0.119 8.666 8.280 0.841 0.000 0.558 35 G N -2.904 105.930 108.800 0.056 0.000 2.503 35 G HA2 -0.389 3.549 3.960 -0.037 0.000 0.221 35 G HA3 -0.389 3.623 3.960 -0.025 -0.068 0.221 35 G C -1.283 173.604 174.900 -0.021 0.000 1.131 35 G CA 1.060 46.150 45.100 -0.018 0.000 0.756 35 G HN -0.264 7.848 8.290 0.058 0.213 0.572 36 N N -0.771 117.938 118.700 0.014 0.000 2.469 36 N HA 0.381 5.098 4.740 -0.039 0.000 0.253 36 N C -1.773 173.702 175.510 -0.059 0.000 0.970 36 N CA -2.736 50.308 53.050 -0.010 0.000 0.940 36 N CB 1.109 39.621 38.487 0.042 0.000 1.128 36 N HN -0.822 7.608 8.380 0.084 -0.000 0.503 37 P HA 0.003 4.151 4.420 -0.453 0.000 0.239 37 P C -0.122 177.155 177.300 -0.039 0.000 1.184 37 P CA 0.595 63.543 63.100 -0.253 0.000 0.760 37 P CB -0.129 31.408 31.700 -0.271 0.000 0.884 38 G N -3.237 105.566 108.800 0.005 0.000 2.598 38 G HA2 -0.205 3.771 3.960 0.026 0.000 0.215 38 G HA3 -0.205 3.776 3.960 0.035 0.000 0.215 38 G C -0.444 174.497 174.900 0.068 0.000 1.131 38 G CA -0.291 44.830 45.100 0.036 0.000 0.785 38 G HN 0.158 8.356 8.290 -0.003 0.090 0.539 39 N N 1.568 120.335 118.700 0.112 0.000 2.406 39 N HA -0.158 4.748 4.740 0.082 -0.117 0.269 39 N C -0.695 174.887 175.510 0.120 0.000 1.210 39 N CA -0.064 53.059 53.050 0.122 0.000 0.966 39 N CB -0.714 37.887 38.487 0.191 0.000 1.293 39 N HN -0.708 7.701 8.380 0.116 0.041 0.491 40 D N 4.634 125.058 120.400 0.040 0.000 2.349 40 D HA -0.087 4.618 4.640 0.110 0.000 0.224 40 D C 0.794 177.038 176.300 -0.094 0.000 1.029 40 D CA 0.692 54.700 54.000 0.014 0.000 0.879 40 D CB 0.364 41.137 40.800 -0.046 0.000 0.906 40 D HN 0.142 8.523 8.370 0.019 0.000 0.528 41 F N 1.343 121.062 119.950 -0.384 0.000 2.106 41 F HA -0.503 3.718 4.527 -0.511 0.000 0.299 41 F C 0.806 176.342 175.800 -0.439 0.000 1.082 41 F CA 3.856 61.525 58.000 -0.552 0.000 1.244 41 F CB 0.039 38.541 39.000 -0.829 0.000 0.997 41 F HN -0.295 7.894 8.300 -0.051 0.079 0.486 42 W N -5.171 116.204 121.300 0.126 0.000 2.467 42 W HA -0.347 4.312 4.660 -0.002 0.000 0.275 42 W C 1.778 178.272 176.519 -0.042 0.000 1.239 42 W CA 2.674 60.059 57.345 0.067 0.000 1.266 42 W CB -0.314 29.297 29.460 0.252 0.000 1.112 42 W HN -0.620 7.400 8.180 -0.200 0.040 0.576 43 R N -2.262 118.317 120.500 0.131 0.000 2.100 43 R HA -0.277 4.134 4.340 0.119 0.000 0.220 43 R C 2.252 178.573 176.300 0.035 0.000 1.091 43 R CA 3.322 59.475 56.100 0.089 0.000 0.986 43 R CB 0.209 30.566 30.300 0.094 0.000 0.888 43 R HN -0.307 7.926 8.270 0.136 0.118 0.444 44 L N -0.441 120.679 121.223 -0.172 0.000 2.017 44 L HA -0.312 4.036 4.340 0.015 0.000 0.208 44 L C 2.297 178.917 176.870 -0.416 0.000 1.073 44 L CA 3.085 57.742 54.840 -0.306 0.000 0.745 44 L CB -0.356 41.181 42.059 -0.869 0.000 0.894 44 L HN -0.211 7.802 8.230 -0.238 0.075 0.432 45 V N -2.903 116.714 119.914 -0.496 0.000 2.453 45 V HA -0.302 3.444 4.120 -0.623 0.000 0.247 45 V C 1.935 177.794 176.094 -0.392 0.000 1.048 45 V CA 4.055 65.965 62.300 -0.651 0.000 1.049 45 V CB -0.615 30.569 31.823 -1.065 0.000 0.672 45 V HN 0.167 7.990 8.190 -0.611 0.000 0.457 46 G N -1.241 107.426 108.800 -0.222 0.000 2.418 46 G HA2 -0.294 3.748 3.960 -0.059 0.000 0.217 46 G HA3 -0.294 3.784 3.960 0.013 -0.111 0.217 46 G C 1.054 175.947 174.900 -0.012 0.000 1.158 46 G CA 2.446 47.508 45.100 -0.063 0.000 0.771 46 G HN -0.460 7.613 8.290 -0.207 0.092 0.545 47 H N 0.463 119.537 119.070 0.005 0.000 2.428 47 H HA -0.180 4.391 4.556 0.026 0.000 0.296 47 H C 1.299 176.662 175.328 0.058 0.000 1.062 47 H CA 2.676 58.741 56.048 0.028 0.000 1.350 47 H CB -0.059 29.717 29.762 0.022 0.000 1.403 47 H HN 0.022 8.287 8.280 -0.025 0.000 0.533 48 A N -0.555 122.116 122.820 -0.249 0.000 1.930 48 A HA -0.131 4.230 4.320 0.067 0.000 0.215 48 A C 1.253 178.869 177.584 0.053 0.000 1.176 48 A CA 2.232 54.241 52.037 -0.046 0.000 0.632 48 A CB -0.015 18.997 19.000 0.021 0.000 0.819 48 A HN -0.634 7.084 8.150 -0.523 0.118 0.445 49 I N -9.237 111.336 120.570 0.005 0.000 3.603 49 I HA 0.168 4.370 4.170 0.053 0.000 0.297 49 I C 0.354 176.495 176.117 0.039 0.000 1.269 49 I CA -0.096 61.220 61.300 0.026 0.000 1.361 49 I CB 0.722 38.715 38.000 -0.012 0.000 1.063 49 I HN -0.430 7.740 8.210 -0.066 0.000 0.448 50 G N -0.564 108.262 108.800 0.043 0.000 2.153 50 G HA2 -0.335 3.665 3.960 0.066 0.000 0.252 50 G HA3 -0.335 3.657 3.960 0.053 0.000 0.252 50 G C -0.739 174.182 174.900 0.036 0.000 0.994 50 G CA 0.361 45.492 45.100 0.052 0.000 0.698 50 G HN -0.451 7.705 8.290 0.037 0.155 0.521 51 E N 0.039 120.253 120.200 0.024 0.000 2.283 51 E HA 0.146 4.499 4.350 0.006 0.000 0.258 51 E C -1.706 174.901 176.600 0.011 0.000 0.893 51 E CA -1.730 54.676 56.400 0.009 0.000 0.798 51 E CB 2.184 31.884 29.700 -0.001 0.000 1.242 51 E HN -0.441 7.906 8.360 0.019 0.025 0.414 52 N N 5.200 123.909 118.700 0.014 0.000 2.406 52 N HA -0.127 4.643 4.740 0.049 0.000 0.269 52 N C 0.247 175.768 175.510 0.017 0.000 1.210 52 N CA -0.028 53.040 53.050 0.030 0.000 0.966 52 N CB -0.838 37.667 38.487 0.030 0.000 1.293 52 N HN 0.393 8.777 8.380 0.008 0.000 0.491 53 L N 3.082 124.334 121.223 0.049 0.000 2.083 53 L HA -0.264 4.058 4.340 -0.030 0.000 0.209 53 L C 2.154 179.006 176.870 -0.029 0.000 1.083 53 L CA 2.620 57.481 54.840 0.036 0.000 0.752 53 L CB -0.410 41.775 42.059 0.210 0.000 0.899 53 L HN -0.096 8.176 8.230 0.070 0.000 0.433 54 Q N -0.465 119.389 119.800 0.090 0.000 2.045 54 Q HA -0.402 4.074 4.340 0.226 0.000 0.206 54 Q C 1.902 177.898 176.000 -0.008 0.000 0.991 54 Q CA 3.310 59.193 55.803 0.132 0.000 0.851 54 Q CB -0.471 28.389 28.738 0.203 0.000 0.911 54 Q HN 0.246 8.561 8.270 0.133 0.034 0.418 55 D N -3.278 117.112 120.400 -0.016 0.000 2.355 55 D HA -0.053 4.580 4.640 -0.013 0.000 0.218 55 D C -0.176 176.062 176.300 -0.104 0.000 1.004 55 D CA 0.217 54.195 54.000 -0.037 0.000 0.880 55 D CB 0.228 41.023 40.800 -0.010 0.000 0.911 55 D HN -0.065 8.308 8.370 0.005 0.000 0.528 56 M N 0.551 120.055 119.600 -0.160 0.000 2.216 56 M HA 0.015 4.410 4.480 -0.141 0.000 0.356 56 M C -0.579 175.546 176.300 -0.292 0.000 1.205 56 M CA -0.136 55.050 55.300 -0.190 0.000 1.122 56 M CB 1.419 33.912 32.600 -0.178 0.000 1.571 56 M HN -0.729 7.273 8.290 -0.163 0.190 0.464 57 A N 4.364 127.050 122.820 -0.223 0.000 2.466 57 A HA -0.163 3.997 4.320 -0.266 0.000 0.238 57 A C 0.322 177.754 177.584 -0.254 0.000 1.074 57 A CA 0.546 52.449 52.037 -0.223 0.000 0.774 57 A CB 0.559 19.483 19.000 -0.126 0.000 1.015 57 A HN 0.326 8.378 8.150 -0.163 0.000 0.498 58 Y N 3.194 123.270 120.300 -0.373 0.000 2.151 58 Y HA -0.509 3.702 4.550 -0.564 0.000 0.284 58 Y C 1.542 177.302 175.900 -0.233 0.000 1.166 58 Y CA 4.336 62.212 58.100 -0.373 0.000 1.163 58 Y CB 0.031 38.334 38.460 -0.262 0.000 0.974 58 Y HN 0.659 8.871 8.280 -0.112 0.000 0.511 59 E N -2.732 117.386 120.200 -0.137 0.000 2.051 59 E HA -0.419 3.823 4.350 -0.180 0.000 0.192 59 E C 2.458 178.945 176.600 -0.188 0.000 0.991 59 E CA 3.309 59.618 56.400 -0.153 0.000 0.799 59 E CB -0.740 28.921 29.700 -0.065 0.000 0.748 59 E HN 0.416 8.755 8.360 -0.034 0.000 0.449 60 K N -0.435 119.860 120.400 -0.174 0.000 2.025 60 K HA -0.231 4.015 4.320 -0.123 0.000 0.207 60 K C 2.032 178.527 176.600 -0.176 0.000 1.049 60 K CA 2.327 58.522 56.287 -0.153 0.000 0.933 60 K CB -0.329 32.091 32.500 -0.134 0.000 0.714 60 K HN -0.415 7.736 8.250 -0.165 0.000 0.438 61 K N -1.094 119.156 120.400 -0.250 0.000 2.152 61 K HA -0.207 4.026 4.320 -0.145 0.000 0.206 61 K C 2.586 179.092 176.600 -0.156 0.000 1.048 61 K CA 2.786 58.938 56.287 -0.226 0.000 0.933 61 K CB -0.718 31.555 32.500 -0.379 0.000 0.721 61 K HN -0.386 7.684 8.250 -0.301 0.000 0.447 62 L N -0.729 120.344 121.223 -0.249 0.000 2.056 62 L HA -0.334 3.971 4.340 -0.058 0.000 0.207 62 L C 1.731 178.558 176.870 -0.072 0.000 1.078 62 L CA 2.978 57.725 54.840 -0.155 0.000 0.749 62 L CB -0.494 41.412 42.059 -0.254 0.000 0.901 62 L HN -0.517 7.479 8.230 -0.381 0.005 0.433 63 K N -1.313 119.034 120.400 -0.088 0.000 2.063 63 K HA -0.299 4.003 4.320 -0.030 0.000 0.208 63 K C 2.737 179.333 176.600 -0.007 0.000 1.048 63 K CA 2.954 59.214 56.287 -0.046 0.000 0.928 63 K CB -0.884 31.577 32.500 -0.064 0.000 0.713 63 K HN -0.370 7.720 8.250 -0.129 0.082 0.442 64 T N 2.356 116.894 114.554 -0.027 0.000 2.821 64 T HA -0.241 4.100 4.350 -0.014 0.000 0.267 64 T C 1.825 176.568 174.700 0.072 0.000 1.046 64 T CA 4.817 66.919 62.100 0.003 0.000 1.139 64 T CB -0.392 68.455 68.868 -0.035 0.000 0.871 64 T HN -0.115 8.075 8.240 -0.062 0.013 0.454 65 L N 0.292 121.542 121.223 0.046 0.000 2.017 65 L HA -0.426 3.932 4.340 0.030 0.000 0.208 65 L C 1.829 178.727 176.870 0.047 0.000 1.073 65 L CA 3.314 58.184 54.840 0.049 0.000 0.745 65 L CB -0.633 41.476 42.059 0.083 0.000 0.894 65 L HN -0.456 7.702 8.230 0.025 0.086 0.432 66 K N -1.553 118.873 120.400 0.044 0.000 2.103 66 K HA -0.263 4.068 4.320 0.018 0.000 0.207 66 K C 2.688 179.312 176.600 0.041 0.000 1.048 66 K CA 2.098 58.404 56.287 0.031 0.000 0.930 66 K CB -1.185 31.326 32.500 0.020 0.000 0.716 66 K HN 0.017 8.288 8.250 0.035 0.000 0.444 67 H N -0.178 118.878 119.070 -0.023 0.000 2.319 67 H HA -0.292 4.251 4.556 -0.021 0.000 0.299 67 H C 0.917 176.232 175.328 -0.023 0.000 1.092 67 H CA 3.217 59.252 56.048 -0.023 0.000 1.302 67 H CB 0.087 29.834 29.762 -0.026 0.000 1.373 67 H HN -0.066 8.310 8.280 0.161 0.000 0.497 68 N N -2.671 116.016 118.700 -0.023 0.000 2.383 68 N HA -0.062 4.566 4.740 -0.186 0.000 0.192 68 N C -1.270 174.202 175.510 -0.062 0.000 1.141 68 N CA 0.552 53.557 53.050 -0.075 0.000 0.851 68 N CB 0.476 38.970 38.487 0.011 0.000 0.976 68 N HN -0.393 7.946 8.380 0.092 0.097 0.465 69 R N -7.582 112.888 120.500 -0.049 0.000 3.532 69 R HA -0.389 4.185 4.340 -0.027 -0.250 0.284 69 R C -1.905 174.402 176.300 0.012 0.000 1.140 69 R CA 0.182 56.264 56.100 -0.031 0.000 0.768 69 R CB -3.258 27.008 30.300 -0.058 0.000 1.252 69 R HN -0.712 7.323 8.270 -0.041 0.211 0.454 70 I N -1.922 118.666 120.570 0.029 0.000 2.404 70 I HA 0.706 5.139 4.170 0.082 -0.214 0.293 70 I C -0.282 175.867 176.117 0.053 0.000 0.992 70 I CA -1.136 60.200 61.300 0.059 0.000 1.149 70 I CB 2.339 40.365 38.000 0.042 0.000 1.315 70 I HN -0.076 8.015 8.210 0.019 0.130 0.446 71 G N 4.084 112.918 108.800 0.056 0.000 2.453 71 G HA2 0.772 4.913 3.960 0.052 0.000 0.323 71 G HA3 0.772 4.749 3.960 0.029 0.000 0.323 71 G C -2.603 172.349 174.900 0.087 0.000 1.198 71 G CA -1.880 43.252 45.100 0.054 0.000 0.959 71 G HN 0.439 8.764 8.290 0.057 0.000 0.482 72 L N 0.235 121.523 121.223 0.108 0.000 2.346 72 L HA 0.786 5.297 4.340 0.042 -0.146 0.274 72 L C -1.658 175.394 176.870 0.304 0.000 1.007 72 L CA -1.174 53.728 54.840 0.104 0.000 0.818 72 L CB 2.993 45.054 42.059 0.004 0.000 1.284 72 L HN 0.359 8.543 8.230 0.104 0.109 0.424 73 W N 2.438 123.783 121.300 0.074 0.000 2.733 73 W HA 0.378 5.233 4.660 0.324 0.000 0.441 73 W C -2.728 173.892 176.519 0.168 0.000 1.036 73 W CA -0.387 57.074 57.345 0.192 0.000 1.208 73 W CB 3.548 33.096 29.460 0.146 0.000 1.454 73 W HN 0.868 9.171 8.180 0.205 0.000 0.610 74 D N -3.553 116.860 120.400 0.022 0.000 2.614 74 D HA 0.335 5.199 4.640 -0.014 -0.232 0.264 74 D C -0.920 175.182 176.300 -0.330 0.000 1.092 74 D CA -1.014 52.922 54.000 -0.106 0.000 1.071 74 D CB 3.241 44.033 40.800 -0.014 0.000 1.443 74 D HN -0.108 8.001 8.370 -0.436 0.000 0.528 75 V N -3.666 116.088 119.914 -0.267 0.000 2.490 75 V HA 0.129 4.271 4.120 0.036 0.000 0.238 75 V C -0.033 175.761 176.094 -0.500 0.000 1.056 75 V CA 1.313 63.397 62.300 -0.360 0.000 1.075 75 V CB 1.096 32.522 31.823 -0.662 0.000 0.746 75 V HN 0.135 8.205 8.190 -0.201 0.000 0.479 76 F N -1.831 118.015 119.950 -0.173 0.000 2.434 76 F HA 0.187 4.717 4.527 -0.206 -0.127 0.358 76 F C 0.377 176.076 175.800 -0.167 0.000 1.136 76 F CA -0.273 57.623 58.000 -0.174 0.000 1.157 76 F CB -1.520 37.408 39.000 -0.121 0.000 1.167 76 F HN -0.039 8.032 8.300 -0.381 0.000 0.539 77 K N 4.017 124.396 120.400 -0.033 0.000 2.148 77 K HA -0.165 4.234 4.320 -0.059 -0.114 0.204 77 K C -0.509 176.082 176.600 -0.014 0.000 1.050 77 K CA 1.075 57.336 56.287 -0.044 0.000 0.942 77 K CB 0.977 33.447 32.500 -0.051 0.000 0.724 77 K HN -0.012 8.197 8.250 -0.069 0.000 0.446 78 A N -4.526 118.302 122.820 0.013 0.000 2.488 78 A HA 0.796 5.335 4.320 -0.027 -0.236 0.295 78 A C -2.383 175.188 177.584 -0.023 0.000 1.045 78 A CA -0.862 51.169 52.037 -0.010 0.000 0.703 78 A CB 3.079 22.070 19.000 -0.015 0.000 1.271 78 A HN -0.434 7.724 8.150 0.045 0.018 0.400 79 G N 0.845 109.604 108.800 -0.068 0.000 2.746 79 G HA2 0.344 4.359 3.960 -0.163 0.000 0.297 79 G HA3 0.344 4.162 3.960 -0.236 0.000 0.297 79 G C -2.632 172.196 174.900 -0.119 0.000 1.426 79 G CA -0.597 44.413 45.100 -0.150 0.000 0.989 79 G HN 0.099 8.353 8.290 -0.058 0.000 0.520 80 S N 1.549 117.176 115.700 -0.121 0.000 2.399 80 S HA 0.009 4.439 4.470 -0.066 0.000 0.301 80 S C -0.439 174.108 174.600 -0.089 0.000 1.093 80 S CA -0.236 57.914 58.200 -0.084 0.000 1.077 80 S CB 0.270 63.430 63.200 -0.067 0.000 0.980 80 S HN 0.367 8.590 8.310 -0.145 0.000 0.494 81 R N 7.152 127.611 120.500 -0.069 0.000 2.335 81 R HA 0.300 4.605 4.340 -0.057 0.000 0.302 81 R C -1.663 174.618 176.300 -0.032 0.000 1.147 81 R CA -0.965 55.104 56.100 -0.052 0.000 1.111 81 R CB 0.889 31.163 30.300 -0.045 0.000 1.122 81 R HN 0.070 8.303 8.270 -0.061 0.000 0.557 82 E N 3.723 123.907 120.200 -0.028 0.000 2.410 82 E HA 0.195 4.536 4.350 -0.014 0.000 0.269 82 E C -0.272 176.320 176.600 -0.014 0.000 0.937 82 E CA -1.574 54.815 56.400 -0.019 0.000 0.793 82 E CB 4.070 33.758 29.700 -0.020 0.000 1.314 82 E HN 0.051 8.391 8.360 -0.033 0.000 0.447 83 G N 1.500 110.295 108.800 -0.009 0.000 2.563 83 G HA2 -0.036 3.922 3.960 -0.004 0.000 0.295 83 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.295 83 G C -0.985 173.911 174.900 -0.007 0.000 0.874 83 G CA 0.814 45.910 45.100 -0.006 0.000 1.642 83 G HN 0.350 8.635 8.290 -0.008 0.000 0.483 84 S N 3.183 118.878 115.700 -0.009 0.000 2.840 84 S HA 0.127 4.592 4.470 -0.008 0.000 0.307 84 S C -0.827 173.768 174.600 -0.008 0.000 1.180 84 S CA -0.735 57.459 58.200 -0.010 0.000 0.846 84 S CB 2.477 65.668 63.200 -0.014 0.000 1.233 84 S HN -0.232 8.073 8.310 -0.009 0.000 0.548 85 Q N 0.498 120.292 119.800 -0.009 0.000 1.965 85 Q HA -0.166 4.170 4.340 -0.006 0.000 0.200 85 Q C -0.282 175.712 176.000 -0.010 0.000 0.981 85 Q CA 2.707 58.505 55.803 -0.008 0.000 0.834 85 Q CB -0.189 28.544 28.738 -0.008 0.000 0.900 85 Q HN 0.385 8.649 8.270 -0.010 0.000 0.426 86 D N -2.628 117.764 120.400 -0.013 0.000 2.103 86 D HA -0.109 4.523 4.640 -0.014 0.000 0.199 86 D C -0.329 175.960 176.300 -0.017 0.000 0.978 86 D CA 0.885 54.875 54.000 -0.016 0.000 0.829 86 D CB 0.298 41.086 40.800 -0.019 0.000 0.981 86 D HN -0.019 8.342 8.370 -0.014 0.000 0.464 87 S N -3.944 111.744 115.700 -0.020 0.000 3.641 87 S HA -0.452 4.003 4.470 -0.026 0.000 0.346 87 S C -1.385 173.196 174.600 -0.033 0.000 1.074 87 S CA 1.130 59.316 58.200 -0.023 0.000 1.026 87 S CB -1.756 61.435 63.200 -0.013 0.000 0.908 87 S HN -0.294 8.004 8.310 -0.020 0.000 0.479 88 K N -2.388 117.986 120.400 -0.042 0.000 2.098 88 K HA 0.130 4.418 4.320 -0.054 0.000 0.261 88 K C -0.432 176.110 176.600 -0.097 0.000 0.987 88 K CA -2.006 54.246 56.287 -0.059 0.000 0.916 88 K CB 1.329 33.800 32.500 -0.048 0.000 1.039 88 K HN -0.133 8.074 8.250 -0.038 0.021 0.455 89 I N 2.603 123.080 120.570 -0.155 0.000 2.460 89 I HA -0.153 4.123 4.170 -0.218 -0.237 0.297 89 I C 0.820 176.803 176.117 -0.223 0.000 1.139 89 I CA 0.425 61.567 61.300 -0.263 0.000 1.340 89 I CB -1.038 36.638 38.000 -0.541 0.000 1.444 89 I HN 0.345 8.469 8.210 -0.144 0.000 0.557 90 G N 7.147 115.858 108.800 -0.148 0.000 2.547 90 G HA2 -0.183 3.728 3.960 -0.081 0.000 0.214 90 G HA3 -0.183 3.732 3.960 -0.075 0.000 0.214 90 G C -0.248 174.592 174.900 -0.099 0.000 1.254 90 G CA 0.008 45.049 45.100 -0.099 0.000 0.817 90 G HN -0.121 8.090 8.290 -0.132 0.000 0.551 91 D N 1.564 121.907 120.400 -0.095 0.000 2.730 91 D HA -0.212 4.402 4.640 -0.044 0.000 0.225 91 D C 0.084 176.337 176.300 -0.078 0.000 1.107 91 D CA 1.960 55.916 54.000 -0.073 0.000 0.837 91 D CB 0.427 41.188 40.800 -0.066 0.000 1.171 91 D HN -0.547 7.771 8.370 -0.087 0.000 0.498 92 E N 1.808 122.001 120.200 -0.012 0.000 2.585 92 E HA -0.017 4.381 4.350 0.080 0.000 0.206 92 E C -0.861 175.778 176.600 0.065 0.000 1.007 92 E CA -0.635 55.795 56.400 0.051 0.000 1.028 92 E CB -0.050 29.686 29.700 0.060 0.000 1.087 92 E HN 0.293 8.648 8.360 -0.009 0.000 0.455 93 E N 1.544 121.770 120.200 0.042 0.000 2.166 93 E HA -0.009 4.341 4.350 0.001 0.000 0.279 93 E C -1.783 174.828 176.600 0.017 0.000 1.095 93 E CA -0.242 56.169 56.400 0.017 0.000 0.888 93 E CB 0.171 29.872 29.700 0.002 0.000 1.041 93 E HN -0.706 7.599 8.360 0.024 0.069 0.414 94 I N 5.311 125.842 120.570 -0.065 0.000 2.608 94 I HA 0.342 4.546 4.170 -0.201 -0.154 0.295 94 I C -0.233 175.678 176.117 -0.344 0.000 1.049 94 I CA -2.189 58.989 61.300 -0.204 0.000 1.063 94 I CB 3.775 41.631 38.000 -0.241 0.000 1.248 94 I HN 0.045 8.215 8.210 -0.067 0.000 0.424 95 N N 5.899 124.247 118.700 -0.588 0.000 2.479 95 N HA -0.030 4.457 4.740 -0.422 0.000 0.257 95 N C -1.781 173.056 175.510 -1.123 0.000 1.232 95 N CA 0.461 53.028 53.050 -0.804 0.000 0.920 95 N CB 0.512 38.254 38.487 -1.241 0.000 1.105 95 N HN 0.242 8.275 8.380 -0.579 0.000 0.444 96 D N -0.349 119.691 120.400 -0.599 0.000 2.351 96 D HA -0.109 4.286 4.640 -0.409 0.000 0.251 96 D C -0.886 175.180 176.300 -0.389 0.000 1.137 96 D CA 0.450 54.208 54.000 -0.403 0.000 0.879 96 D CB 0.634 41.380 40.800 -0.091 0.000 1.181 96 D HN 0.018 8.208 8.370 -0.301 0.000 0.448 97 F N 3.963 123.973 119.950 0.099 0.000 2.746 97 F HA 0.161 4.819 4.527 0.219 0.000 0.320 97 F C 0.967 176.854 175.800 0.146 0.000 1.097 97 F CA -0.827 57.259 58.000 0.143 0.000 1.195 97 F CB 0.288 39.348 39.000 0.100 0.000 1.056 97 F HN 0.118 8.367 8.300 -0.085 0.000 0.562 98 S N 2.556 118.389 115.700 0.222 0.000 2.515 98 S HA -0.072 4.504 4.470 0.177 0.000 0.231 98 S C 1.722 176.416 174.600 0.157 0.000 0.987 98 S CA 2.232 60.531 58.200 0.165 0.000 0.936 98 S CB -0.484 62.778 63.200 0.103 0.000 0.766 98 S HN -0.028 8.459 8.310 0.146 -0.089 0.528 99 G N 0.171 109.075 108.800 0.173 0.000 3.042 99 G HA2 0.251 4.282 3.960 0.118 0.000 0.212 99 G HA3 0.251 4.289 3.960 0.130 0.000 0.212 99 G C -0.066 174.943 174.900 0.181 0.000 1.166 99 G CA 0.009 45.198 45.100 0.149 0.000 0.767 99 G HN -0.459 8.027 8.290 0.191 -0.082 0.546 100 L N -0.385 120.995 121.223 0.263 0.000 2.129 100 L HA -0.427 4.039 4.340 0.210 0.000 0.212 100 L C 1.705 178.721 176.870 0.243 0.000 1.087 100 L CA 2.405 57.400 54.840 0.259 0.000 0.757 100 L CB -0.380 41.865 42.059 0.311 0.000 0.896 100 L HN -0.754 7.487 8.230 0.305 0.172 0.434 101 K N -3.931 116.646 120.400 0.295 0.000 2.211 101 K HA -0.203 4.388 4.320 0.452 0.000 0.203 101 K C 1.678 178.373 176.600 0.160 0.000 1.050 101 K CA 2.509 58.965 56.287 0.282 0.000 0.945 101 K CB -0.407 32.201 32.500 0.180 0.000 0.732 101 K HN 0.049 8.434 8.250 0.269 0.026 0.451 102 E N -1.653 118.617 120.200 0.116 0.000 2.042 102 E HA -0.140 4.248 4.350 0.064 0.000 0.189 102 E C 1.647 178.275 176.600 0.046 0.000 0.974 102 E CA 1.858 58.300 56.400 0.070 0.000 0.806 102 E CB 0.276 30.010 29.700 0.057 0.000 0.769 102 E HN -0.518 7.789 8.360 0.129 0.131 0.451 103 M N -5.307 114.316 119.600 0.039 0.000 2.319 103 M HA -0.018 4.452 4.480 -0.017 0.000 0.265 103 M C -0.023 176.268 176.300 -0.016 0.000 1.068 103 M CA 2.293 57.589 55.300 -0.007 0.000 1.118 103 M CB 1.590 34.164 32.600 -0.042 0.000 1.395 103 M HN -0.340 7.989 8.290 0.065 0.000 0.435 104 V N -7.590 112.323 119.914 -0.001 0.000 2.454 104 V HA 0.632 4.732 4.120 -0.034 0.000 0.267 104 V C -2.501 173.585 176.094 -0.012 0.000 0.993 104 V CA -3.400 58.875 62.300 -0.041 0.000 0.836 104 V CB 0.651 32.408 31.823 -0.110 0.000 1.055 104 V HN -0.444 7.766 8.190 0.034 0.000 0.452 105 P HA 0.118 4.650 4.420 0.187 0.000 0.224 105 P C -0.016 177.332 177.300 0.080 0.000 1.157 105 P CA 1.020 64.179 63.100 0.099 0.000 0.799 105 P CB 0.672 32.415 31.700 0.072 0.000 0.809 106 K N -3.318 117.094 120.400 0.020 0.000 2.432 106 K HA -0.000 4.343 4.320 0.038 0.000 0.196 106 K C 0.242 176.829 176.600 -0.022 0.000 1.038 106 K CA 0.022 56.316 56.287 0.012 0.000 0.986 106 K CB -0.501 31.999 32.500 -0.001 0.000 0.782 106 K HN 0.333 8.585 8.250 0.003 0.000 0.485 107 L N -0.766 120.381 121.223 -0.127 0.000 2.578 107 L HA -0.249 4.122 4.340 -0.204 -0.152 0.279 107 L C 0.261 177.020 176.870 -0.185 0.000 1.227 107 L CA 1.075 55.731 54.840 -0.306 0.000 0.900 107 L CB -0.066 41.543 42.059 -0.749 0.000 1.144 107 L HN -0.379 7.607 8.230 -0.127 0.168 0.496 108 R N 3.315 123.755 120.500 -0.101 0.000 2.444 108 R HA 0.119 4.543 4.340 0.140 0.000 0.201 108 R C -1.291 174.992 176.300 -0.029 0.000 0.861 108 R CA -0.199 55.908 56.100 0.012 0.000 1.034 108 R CB 1.988 32.289 30.300 0.001 0.000 1.347 108 R HN 0.656 8.853 8.270 -0.122 0.000 0.659 109 L N 0.584 121.744 121.223 -0.105 0.000 2.409 109 L HA 0.630 5.149 4.340 -0.096 -0.237 0.272 109 L C -2.600 174.160 176.870 -0.183 0.000 0.980 109 L CA -0.822 53.938 54.840 -0.133 0.000 0.826 109 L CB 3.758 45.710 42.059 -0.178 0.000 1.268 109 L HN -0.807 7.356 8.230 -0.111 0.000 0.407 110 I N 6.261 126.702 120.570 -0.215 0.000 2.306 110 I HA 0.421 4.571 4.170 -0.353 -0.192 0.288 110 I C -0.836 174.986 176.117 -0.493 0.000 1.036 110 I CA -1.193 59.877 61.300 -0.383 0.000 1.221 110 I CB 0.852 38.580 38.000 -0.453 0.000 1.385 110 I HN 0.790 8.911 8.210 -0.148 0.000 0.472 111 C N 8.181 127.223 119.300 -0.430 0.000 2.246 111 C HA 0.409 4.912 4.460 -0.288 -0.216 0.329 111 C C -0.570 174.180 174.990 -0.399 0.000 1.221 111 C CA -1.127 57.682 59.018 -0.347 0.000 1.697 111 C CB -0.353 27.242 27.740 -0.242 0.000 2.312 111 C HN 0.259 8.283 8.230 -0.343 0.000 0.509 112 F N 5.910 125.786 119.950 -0.123 0.000 2.413 112 F HA 0.285 5.011 4.527 -0.097 -0.256 0.359 112 F C -0.451 175.318 175.800 -0.051 0.000 1.122 112 F CA -0.486 57.459 58.000 -0.092 0.000 1.160 112 F CB 0.342 39.289 39.000 -0.089 0.000 1.146 112 F HN 0.777 9.065 8.300 -0.020 0.000 0.514 113 N N 4.317 123.096 118.700 0.132 0.000 2.437 113 N HA -0.111 4.849 4.740 0.186 -0.109 0.243 113 N C -0.335 175.284 175.510 0.181 0.000 1.041 113 N CA 0.038 53.189 53.050 0.169 0.000 0.940 113 N CB 0.789 39.378 38.487 0.169 0.000 1.133 113 N HN -0.025 8.303 8.380 0.094 0.109 0.506 114 G N 6.890 115.802 108.800 0.187 0.000 2.675 114 G HA2 -0.307 3.804 3.960 0.159 0.000 0.686 114 G HA3 -0.307 3.749 3.960 0.160 0.000 0.686 114 G C -1.141 173.838 174.900 0.131 0.000 1.215 114 G CA -0.549 44.648 45.100 0.161 0.000 0.777 114 G HN 0.179 8.587 8.290 0.197 0.000 0.638 115 R N 0.609 121.172 120.500 0.105 0.000 2.080 115 R HA -0.446 3.921 4.340 0.045 0.000 0.236 115 R C 1.069 177.419 176.300 0.084 0.000 1.137 115 R CA 3.578 59.720 56.100 0.069 0.000 0.943 115 R CB -0.033 30.297 30.300 0.052 0.000 0.846 115 R HN 0.457 8.790 8.270 0.105 0.000 0.431 116 K N -3.589 116.903 120.400 0.153 0.000 2.113 116 K HA -0.261 4.454 4.320 0.268 -0.234 0.208 116 K C 1.874 178.648 176.600 0.291 0.000 1.047 116 K CA 2.681 59.141 56.287 0.287 0.000 0.928 116 K CB -0.898 31.835 32.500 0.389 0.000 0.716 116 K HN 0.232 8.568 8.250 0.143 0.000 0.446 117 A N -3.159 119.760 122.820 0.165 0.000 1.872 117 A HA -0.090 4.208 4.320 -0.037 0.000 0.214 117 A C 1.907 179.393 177.584 -0.164 0.000 1.187 117 A CA 2.372 54.455 52.037 0.078 0.000 0.614 117 A CB -0.140 18.989 19.000 0.214 0.000 0.826 117 A HN -0.770 7.471 8.150 0.175 0.014 0.442 118 G N -2.425 106.290 108.800 -0.141 0.000 2.559 118 G HA2 -0.267 3.244 3.960 -0.749 0.000 0.216 118 G HA3 -0.267 3.605 3.960 -0.146 0.000 0.216 118 G C 1.875 176.554 174.900 -0.369 0.000 1.126 118 G CA 1.148 46.035 45.100 -0.354 0.000 0.778 118 G HN -0.189 8.033 8.290 0.016 0.077 0.543 119 E N 2.381 122.443 120.200 -0.230 0.000 2.204 119 E HA -0.277 3.921 4.350 -0.254 0.000 0.195 119 E C 1.096 177.399 176.600 -0.496 0.000 0.990 119 E CA 2.111 58.333 56.400 -0.296 0.000 0.821 119 E CB -0.037 29.525 29.700 -0.229 0.000 0.750 119 E HN -0.235 8.023 8.360 -0.104 0.039 0.477 120 Y N -4.087 115.968 120.300 -0.410 0.000 2.532 120 Y HA 0.129 4.537 4.550 -0.236 0.000 0.283 120 Y C -0.262 175.256 175.900 -0.636 0.000 1.181 120 Y CA -0.786 57.073 58.100 -0.401 0.000 1.256 120 Y CB -0.711 37.563 38.460 -0.310 0.000 1.112 120 Y HN -0.536 7.471 8.280 -0.226 0.137 0.521 121 E N 1.771 121.535 120.200 -0.727 0.000 2.031 121 E HA -0.226 3.651 4.350 -0.789 0.000 0.193 121 E C -0.982 175.514 176.600 -0.173 0.000 0.994 121 E CA 4.760 60.815 56.400 -0.575 0.000 0.800 121 E CB -1.369 28.090 29.700 -0.403 0.000 0.752 121 E HN -0.608 7.158 8.360 -0.668 0.194 0.447 122 P HA -0.159 4.232 4.420 -0.047 0.000 0.221 122 P C 0.844 178.129 177.300 -0.026 0.000 1.145 122 P CA 2.198 65.255 63.100 -0.072 0.000 0.795 122 P CB -0.560 31.087 31.700 -0.089 0.000 0.775 123 L N -2.775 118.439 121.223 -0.014 0.000 1.994 123 L HA -0.163 4.211 4.340 0.057 0.000 0.208 123 L C 1.490 178.414 176.870 0.091 0.000 1.071 123 L CA 2.532 57.409 54.840 0.062 0.000 0.745 123 L CB -0.090 42.052 42.059 0.138 0.000 0.892 123 L HN -0.345 7.810 8.230 -0.063 0.037 0.431 124 L N -4.977 116.308 121.223 0.103 0.000 2.558 124 L HA 0.006 4.438 4.340 0.154 0.000 0.225 124 L C 1.678 178.626 176.870 0.131 0.000 1.128 124 L CA 0.458 55.386 54.840 0.147 0.000 0.868 124 L CB -0.885 41.285 42.059 0.185 0.000 1.006 124 L HN -0.560 7.624 8.230 0.075 0.091 0.454 125 R N -1.130 119.421 120.500 0.085 0.000 2.189 125 R HA -0.081 4.299 4.340 0.067 0.000 0.223 125 R C 2.829 179.144 176.300 0.024 0.000 1.092 125 R CA 2.626 58.757 56.100 0.052 0.000 0.989 125 R CB -0.252 30.062 30.300 0.023 0.000 0.876 125 R HN -0.526 7.743 8.270 0.066 0.041 0.457 126 G N -1.565 107.253 108.800 0.030 0.000 2.572 126 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.216 126 G HA3 -0.050 3.925 3.960 0.024 0.000 0.216 126 G C 0.174 175.069 174.900 -0.007 0.000 1.133 126 G CA 0.478 45.586 45.100 0.013 0.000 0.791 126 G HN -0.586 7.698 8.290 0.047 0.035 0.538 127 M N -0.422 119.181 119.600 0.005 0.000 2.563 127 M HA 0.042 4.487 4.480 -0.058 0.000 0.231 127 M C -0.181 175.916 176.300 -0.339 0.000 1.136 127 M CA -1.573 53.687 55.300 -0.067 0.000 1.026 127 M CB -0.202 32.469 32.600 0.118 0.000 1.597 127 M HN -0.816 7.330 8.290 0.051 0.174 0.495 128 G N -2.574 106.093 108.800 -0.222 0.000 2.168 128 G HA2 -0.343 3.533 3.960 -0.139 0.000 0.257 128 G HA3 -0.343 3.425 3.960 -0.319 0.000 0.257 128 G C -0.199 174.532 174.900 -0.282 0.000 0.997 128 G CA 0.611 45.554 45.100 -0.262 0.000 0.708 128 G HN -0.430 7.702 8.290 -0.107 0.094 0.520 129 Y N -0.278 120.025 120.300 0.004 0.000 2.352 129 Y HA 0.087 4.628 4.550 -0.016 0.000 0.339 129 Y C -0.551 175.338 175.900 -0.017 0.000 0.992 129 Y CA -2.002 56.093 58.100 -0.010 0.000 1.100 129 Y CB 0.699 39.153 38.460 -0.010 0.000 1.192 129 Y HN -0.917 7.297 8.280 -0.031 0.049 0.458 130 E N 3.344 123.621 120.200 0.129 0.000 2.413 130 E HA -0.080 4.291 4.350 0.035 0.000 0.263 130 E C -0.836 175.782 176.600 0.030 0.000 1.015 130 E CA 0.818 57.242 56.400 0.041 0.000 0.916 130 E CB 1.019 30.710 29.700 -0.015 0.000 0.947 130 E HN 0.097 8.544 8.360 0.145 0.000 0.440 131 T N -1.742 112.833 114.554 0.034 0.000 2.861 131 T HA 0.590 5.108 4.350 0.017 -0.157 0.287 131 T C -0.737 173.987 174.700 0.040 0.000 1.003 131 T CA -2.008 60.137 62.100 0.075 0.000 0.977 131 T CB 2.151 71.150 68.868 0.219 0.000 0.996 131 T HN -0.056 8.200 8.240 0.027 0.000 0.448 132 K N 5.317 125.731 120.400 0.024 0.000 2.545 132 K HA 0.328 4.634 4.320 -0.024 0.000 0.252 132 K C -1.740 174.890 176.600 0.050 0.000 0.948 132 K CA -1.523 54.746 56.287 -0.029 0.000 0.827 132 K CB 2.619 35.022 32.500 -0.161 0.000 1.128 132 K HN 0.713 8.963 8.250 -0.001 0.000 0.429 133 V N 8.690 128.641 119.914 0.062 0.000 2.352 133 V HA -0.039 4.309 4.120 0.195 -0.111 0.253 133 V C -0.977 175.116 176.094 -0.001 0.000 1.083 133 V CA -0.132 62.216 62.300 0.080 0.000 0.993 133 V CB -0.717 31.125 31.823 0.031 0.000 1.111 133 V HN 0.452 8.658 8.190 0.027 0.000 0.490 134 L N 7.046 128.231 121.223 -0.063 0.000 2.436 134 L HA 0.196 4.454 4.340 -0.136 0.000 0.265 134 L C -1.121 175.823 176.870 0.122 0.000 1.168 134 L CA -1.569 53.197 54.840 -0.123 0.000 0.815 134 L CB -0.062 41.664 42.059 -0.554 0.000 1.109 134 L HN -0.569 7.625 8.230 -0.059 0.000 0.462 135 P HA 0.027 4.569 4.420 0.204 0.000 0.274 135 P C -1.169 176.364 177.300 0.388 0.000 1.246 135 P CA -0.982 62.295 63.100 0.296 0.000 0.795 135 P CB 0.434 32.310 31.700 0.293 0.000 1.006 136 S N -0.356 115.505 115.700 0.268 0.000 2.537 136 S HA -0.265 4.564 4.470 0.269 -0.197 0.286 136 S C 0.682 175.426 174.600 0.240 0.000 1.299 136 S CA -0.505 57.842 58.200 0.246 0.000 1.067 136 S CB -0.121 63.181 63.200 0.170 0.000 0.864 136 S HN 0.155 8.591 8.310 0.209 0.000 0.494 137 S N 5.785 121.630 115.700 0.241 0.000 2.607 137 S HA -0.058 4.392 4.470 -0.032 0.000 0.224 137 S C 0.779 175.411 174.600 0.052 0.000 0.969 137 S CA 0.493 58.748 58.200 0.092 0.000 0.927 137 S CB 0.385 63.682 63.200 0.163 0.000 0.772 137 S HN -0.106 8.619 8.310 0.278 -0.248 0.533 138 S N 1.549 117.305 115.700 0.094 0.000 2.584 138 S HA -0.075 4.549 4.470 0.080 -0.106 0.270 138 S C 1.875 176.519 174.600 0.074 0.000 1.346 138 S CA 0.280 58.532 58.200 0.086 0.000 1.018 138 S CB 0.950 64.210 63.200 0.101 0.000 0.899 138 S HN -0.939 7.355 8.310 0.123 0.090 0.542 139 G N 1.541 110.379 108.800 0.064 0.000 2.462 139 G HA2 -0.282 3.695 3.960 0.028 0.000 0.220 139 G HA3 -0.282 3.702 3.960 0.039 0.000 0.220 139 G C 0.303 175.249 174.900 0.077 0.000 1.121 139 G CA 2.030 47.158 45.100 0.048 0.000 0.758 139 G HN 0.868 9.197 8.290 0.065 0.000 0.559 140 A N 0.313 123.201 122.820 0.114 0.000 1.908 140 A HA -0.248 4.188 4.320 0.194 0.000 0.218 140 A C 1.052 178.810 177.584 0.290 0.000 1.181 140 A CA 2.827 54.972 52.037 0.179 0.000 0.627 140 A CB -0.390 18.692 19.000 0.137 0.000 0.818 140 A HN -0.434 7.744 8.150 0.099 0.031 0.445 141 N N -3.332 115.500 118.700 0.220 0.000 2.368 141 N HA -0.108 4.838 4.740 0.343 0.000 0.176 141 N C 1.613 177.263 175.510 0.232 0.000 1.021 141 N CA 1.568 54.773 53.050 0.258 0.000 0.888 141 N CB 0.526 39.116 38.487 0.173 0.000 0.995 141 N HN -0.543 7.932 8.380 0.158 0.000 0.437 142 R N 1.210 121.775 120.500 0.108 0.000 2.103 142 R HA -0.334 4.008 4.340 0.003 0.000 0.242 142 R C 1.541 177.818 176.300 -0.039 0.000 1.142 142 R CA 2.331 58.442 56.100 0.017 0.000 0.960 142 R CB -0.451 29.841 30.300 -0.013 0.000 0.858 142 R HN -0.357 7.900 8.270 0.102 0.074 0.439 143 R N -4.631 115.791 120.500 -0.131 0.000 2.293 143 R HA -0.247 3.920 4.340 -0.288 0.000 0.219 143 R C 1.629 177.554 176.300 -0.625 0.000 1.091 143 R CA 2.370 58.215 56.100 -0.425 0.000 1.004 143 R CB -0.107 29.813 30.300 -0.633 0.000 0.865 143 R HN -0.631 7.593 8.270 -0.055 0.013 0.469 144 F N -3.829 116.127 119.950 0.010 0.000 2.581 144 F HA 0.132 4.666 4.527 0.012 0.000 0.278 144 F C 0.156 175.966 175.800 0.016 0.000 1.000 144 F CA 0.630 58.639 58.000 0.015 0.000 1.230 144 F CB 1.793 40.806 39.000 0.022 0.000 1.008 144 F HN -0.552 7.591 8.300 0.066 0.196 0.695 145 S N 0.942 116.756 115.700 0.190 0.000 2.955 145 S HA 0.082 4.627 4.470 0.124 0.000 0.294 145 S C -0.195 174.434 174.600 0.048 0.000 1.198 145 S CA 0.244 58.517 58.200 0.120 0.000 1.008 145 S CB -0.905 62.375 63.200 0.134 0.000 1.279 145 S HN 0.061 8.494 8.310 0.206 0.000 0.508 146 K N 4.002 124.422 120.400 0.033 0.000 2.121 146 K HA 0.041 4.345 4.320 -0.026 0.000 0.203 146 K C 0.957 177.558 176.600 0.001 0.000 1.041 146 K CA 1.539 57.824 56.287 -0.003 0.000 0.969 146 K CB 0.272 32.764 32.500 -0.012 0.000 0.799 146 K HN -0.439 7.842 8.250 0.052 0.000 0.456 147 N N -1.268 117.447 118.700 0.025 0.000 2.398 147 N HA -0.100 4.649 4.740 0.016 0.000 0.188 147 N C 1.987 177.538 175.510 0.068 0.000 1.122 147 N CA 0.856 53.926 53.050 0.033 0.000 0.866 147 N CB -0.334 38.173 38.487 0.033 0.000 0.970 147 N HN 0.228 8.629 8.380 0.035 0.000 0.462 148 R N 0.828 121.381 120.500 0.088 0.000 2.193 148 R HA -0.120 4.305 4.340 0.141 0.000 0.213 148 R C 0.913 177.351 176.300 0.231 0.000 1.055 148 R CA 1.967 58.157 56.100 0.149 0.000 0.995 148 R CB -0.480 29.916 30.300 0.160 0.000 0.893 148 R HN 0.180 8.413 8.270 0.070 0.078 0.459 149 E N -1.980 118.298 120.200 0.131 0.000 2.401 149 E HA -0.268 4.114 4.350 0.053 0.000 0.199 149 E C 1.058 177.851 176.600 0.322 0.000 1.023 149 E CA 2.391 58.869 56.400 0.131 0.000 0.859 149 E CB -1.253 28.442 29.700 -0.010 0.000 0.780 149 E HN -0.035 8.340 8.360 0.059 0.020 0.523 150 S N 0.278 116.112 115.700 0.224 0.000 2.402 150 S HA -0.290 4.317 4.470 0.228 0.000 0.229 150 S C 1.477 176.202 174.600 0.209 0.000 1.021 150 S CA 3.563 61.883 58.200 0.201 0.000 0.974 150 S CB 0.049 63.316 63.200 0.112 0.000 0.800 150 S HN -0.596 7.752 8.310 0.161 0.058 0.484 151 E N 1.449 121.783 120.200 0.223 0.000 2.208 151 E HA -0.196 4.193 4.350 0.065 0.000 0.193 151 E C 2.059 178.717 176.600 0.097 0.000 0.988 151 E CA 2.432 58.908 56.400 0.126 0.000 0.828 151 E CB -0.867 28.886 29.700 0.088 0.000 0.763 151 E HN -0.541 7.956 8.360 0.258 0.018 0.478 152 W N -0.065 121.248 121.300 0.022 0.000 2.388 152 W HA -0.245 4.345 4.660 -0.117 0.000 0.294 152 W C 1.796 178.313 176.519 -0.004 0.000 1.212 152 W CA 3.845 61.195 57.345 0.008 0.000 1.271 152 W CB -0.286 29.255 29.460 0.135 0.000 1.126 152 W HN -0.364 8.053 8.180 0.627 0.139 0.535 153 E N -0.425 119.961 120.200 0.309 0.000 2.106 153 E HA -0.404 4.046 4.350 0.166 0.000 0.192 153 E C 1.973 178.637 176.600 0.106 0.000 0.984 153 E CA 2.856 59.386 56.400 0.218 0.000 0.806 153 E CB -0.274 29.629 29.700 0.339 0.000 0.750 153 E HN -0.518 7.963 8.360 0.392 0.114 0.458 154 A N -1.413 121.440 122.820 0.056 0.000 1.972 154 A HA -0.188 4.143 4.320 0.018 0.000 0.219 154 A C 2.541 180.066 177.584 -0.097 0.000 1.169 154 A CA 2.818 54.848 52.037 -0.011 0.000 0.635 154 A CB -0.758 18.229 19.000 -0.021 0.000 0.810 154 A HN -0.481 7.633 8.150 0.091 0.091 0.446 155 V N -0.871 118.897 119.914 -0.243 0.000 2.239 155 V HA -0.461 3.445 4.120 -0.358 0.000 0.242 155 V C 1.618 177.533 176.094 -0.297 0.000 1.038 155 V CA 4.307 66.324 62.300 -0.472 0.000 1.002 155 V CB 0.230 31.447 31.823 -1.009 0.000 0.641 155 V HN -0.669 7.256 8.190 -0.226 0.129 0.449 156 F N -4.523 115.454 119.950 0.045 0.000 2.789 156 F HA 0.126 4.684 4.527 0.051 0.000 0.300 156 F C 2.327 178.127 175.800 0.000 0.000 1.132 156 F CA 1.003 59.016 58.000 0.020 0.000 1.404 156 F CB -1.003 37.972 39.000 -0.042 0.000 1.114 156 F HN -0.562 7.582 8.300 -0.260 0.000 0.584 157 R N 0.343 120.928 120.500 0.141 0.000 2.148 157 R HA -0.271 4.260 4.340 0.092 -0.136 0.227 157 R C 1.172 177.507 176.300 0.059 0.000 1.103 157 R CA 2.755 58.912 56.100 0.095 0.000 0.983 157 R CB -0.971 29.381 30.300 0.088 0.000 0.874 157 R HN -0.520 7.773 8.270 0.110 0.043 0.451 158 H N -0.419 118.645 119.070 -0.010 0.000 2.491 158 H HA -0.029 4.704 4.556 -0.057 -0.211 0.290 158 H C 0.567 175.886 175.328 -0.015 0.000 1.050 158 H CA 1.728 57.750 56.048 -0.042 0.000 1.309 158 H CB -0.191 29.523 29.762 -0.082 0.000 1.392 158 H HN -0.717 7.640 8.280 0.187 0.035 0.554 159 L N -2.388 118.509 121.223 -0.543 0.000 2.450 159 L HA -0.225 3.636 4.340 -0.798 0.000 0.224 159 L C 1.089 177.821 176.870 -0.230 0.000 1.149 159 L CA 1.572 56.114 54.840 -0.496 0.000 0.816 159 L CB -0.452 41.465 42.059 -0.237 0.000 0.932 159 L HN -0.775 7.230 8.230 -0.263 0.067 0.449 160 E N -2.154 117.977 120.200 -0.115 0.000 2.083 160 E HA -0.009 4.311 4.350 -0.050 0.000 0.193 160 E C -0.208 176.430 176.600 0.063 0.000 0.950 160 E CA 0.831 57.216 56.400 -0.025 0.000 0.849 160 E CB 2.245 31.956 29.700 0.019 0.000 0.827 160 E HN -0.836 7.434 8.360 -0.094 0.033 0.465 161 H N 0.000 119.049 119.070 -0.035 0.000 2.539 161 H HA 0.000 4.559 4.556 0.005 0.000 0.296 161 H CA 0.000 56.048 56.048 0.000 0.000 1.023 161 H CB 0.000 29.764 29.762 0.002 0.000 1.292 161 H HN 0.000 8.322 8.280 0.071 0.000 0.496