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 2k4e_1_A DATA FIRST_RESID 2 DATA SEQUENCE GARNSVLRGK KADELERIRL RPGGKKKYRL KHIVWAANKL DRFGLAESLL DATA SEQUENCE ESKEGCQKIL TVLDPMVPTG SENLKSLFNT VCVIWCIHAE EKVKDTEGAK DATA SEQUENCE QIVRRHLVAE TGTAEKMPST SRPTAPSSEK GGNY 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 2 G C 0.000 174.904 174.900 0.007 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 A N 0.802 123.627 122.820 0.009 0.000 2.992 3 A HA 0.171 4.495 4.320 0.007 0.000 0.263 3 A C -0.086 177.504 177.584 0.009 0.000 0.928 3 A CA -0.029 52.013 52.037 0.008 0.000 1.061 3 A CB 0.266 19.271 19.000 0.008 0.000 1.173 3 A HN 0.255 8.411 8.150 0.010 0.000 0.482 4 R N -1.173 119.332 120.500 0.008 0.000 3.724 4 R HA -0.268 4.077 4.340 0.008 0.000 0.538 4 R C -1.787 174.520 176.300 0.012 0.000 0.241 4 R CA 0.367 56.472 56.100 0.009 0.000 1.673 4 R CB 0.340 30.644 30.300 0.006 0.000 1.001 4 R HN 0.087 8.362 8.270 0.008 0.000 0.567 5 N N -0.401 118.306 118.700 0.012 0.000 2.741 5 N HA 0.247 5.000 4.740 0.021 0.000 0.310 5 N C -1.012 174.508 175.510 0.016 0.000 1.295 5 N CA -0.483 52.578 53.050 0.018 0.000 0.893 5 N CB 1.287 39.786 38.487 0.020 0.000 1.247 5 N HN -0.017 8.368 8.380 0.010 0.000 0.596 6 S N -2.118 113.595 115.700 0.023 0.000 4.997 6 S HA 0.053 4.529 4.470 0.009 0.000 0.169 6 S C -0.144 174.475 174.600 0.031 0.000 1.122 6 S CA 0.459 58.670 58.200 0.019 0.000 1.305 6 S CB 0.166 63.378 63.200 0.019 0.000 1.806 6 S HN 0.442 8.770 8.310 0.031 0.000 0.547 7 V N 1.466 121.413 119.914 0.054 0.000 2.323 7 V HA -0.120 4.059 4.120 0.098 0.000 0.244 7 V C -0.710 175.472 176.094 0.146 0.000 1.041 7 V CA 1.669 64.028 62.300 0.099 0.000 1.025 7 V CB 0.253 32.135 31.823 0.098 0.000 0.656 7 V HN -0.075 8.144 8.190 0.049 0.000 0.451 8 L N -4.269 117.010 121.223 0.094 0.000 2.409 8 L HA 0.261 4.684 4.340 0.137 0.000 0.272 8 L C -1.095 175.806 176.870 0.051 0.000 0.980 8 L CA -1.629 53.262 54.840 0.085 0.000 0.826 8 L CB 1.472 43.557 42.059 0.044 0.000 1.268 8 L HN -0.342 7.930 8.230 0.069 0.000 0.407 9 R N 2.479 123.006 120.500 0.045 0.000 2.584 9 R HA 0.071 4.425 4.340 0.023 0.000 0.253 9 R C 0.745 177.057 176.300 0.020 0.000 1.251 9 R CA -0.252 55.863 56.100 0.026 0.000 1.129 9 R CB 0.431 30.742 30.300 0.018 0.000 1.239 9 R HN 0.325 8.631 8.270 0.060 0.000 0.595 10 G N -1.082 107.726 108.800 0.014 0.000 2.418 10 G HA2 -0.287 3.680 3.960 0.013 0.000 0.217 10 G HA3 -0.287 3.678 3.960 0.009 0.000 0.217 10 G C 1.622 176.527 174.900 0.009 0.000 1.158 10 G CA 1.796 46.903 45.100 0.011 0.000 0.771 10 G HN 0.316 8.612 8.290 0.011 0.000 0.545 11 K N 0.036 120.440 120.400 0.007 0.000 2.062 11 K HA -0.149 4.173 4.320 0.003 0.000 0.205 11 K C 2.390 178.992 176.600 0.003 0.000 1.051 11 K CA 2.772 59.062 56.287 0.004 0.000 0.941 11 K CB -0.244 32.257 32.500 0.001 0.000 0.719 11 K HN 0.023 8.278 8.250 0.007 0.000 0.440 12 K N -2.021 118.384 120.400 0.008 0.000 2.097 12 K HA -0.256 4.057 4.320 -0.011 0.000 0.206 12 K C 2.173 178.770 176.600 -0.006 0.000 1.049 12 K CA 2.984 59.272 56.287 0.001 0.000 0.933 12 K CB -0.158 32.358 32.500 0.027 0.000 0.717 12 K HN -0.040 8.218 8.250 0.014 0.000 0.442 13 A N -1.184 121.641 122.820 0.008 0.000 1.917 13 A HA -0.340 3.989 4.320 0.015 0.000 0.219 13 A C 1.595 179.187 177.584 0.012 0.000 1.182 13 A CA 3.303 55.348 52.037 0.013 0.000 0.633 13 A CB -0.931 18.080 19.000 0.019 0.000 0.819 13 A HN 0.280 8.322 8.150 0.013 0.115 0.448 14 D N -2.196 118.209 120.400 0.008 0.000 2.092 14 D HA -0.340 4.308 4.640 0.014 0.000 0.193 14 D C 2.209 178.512 176.300 0.006 0.000 0.994 14 D CA 3.967 57.972 54.000 0.009 0.000 0.828 14 D CB -0.078 40.725 40.800 0.005 0.000 0.963 14 D HN -0.485 7.881 8.370 0.007 0.008 0.450 15 E N 0.013 120.209 120.200 -0.008 0.000 2.097 15 E HA -0.339 4.005 4.350 -0.011 0.000 0.196 15 E C 2.255 178.846 176.600 -0.015 0.000 1.000 15 E CA 2.937 59.326 56.400 -0.019 0.000 0.804 15 E CB -0.303 29.372 29.700 -0.043 0.000 0.740 15 E HN -0.609 7.745 8.360 -0.011 0.000 0.454 16 L N -0.469 120.745 121.223 -0.015 0.000 1.970 16 L HA -0.357 3.960 4.340 -0.039 0.000 0.212 16 L C 1.879 178.791 176.870 0.069 0.000 1.071 16 L CA 3.488 58.331 54.840 0.005 0.000 0.751 16 L CB -0.390 41.678 42.059 0.015 0.000 0.889 16 L HN -0.515 7.610 8.230 -0.017 0.095 0.432 17 E N -4.269 115.968 120.200 0.062 0.000 2.333 17 E HA -0.315 4.254 4.350 0.097 -0.160 0.198 17 E C 1.510 178.146 176.600 0.059 0.000 1.007 17 E CA 2.241 58.683 56.400 0.070 0.000 0.845 17 E CB -0.279 29.450 29.700 0.049 0.000 0.766 17 E HN -0.538 7.848 8.360 0.044 0.000 0.507 18 R N -3.078 117.449 120.500 0.045 0.000 2.062 18 R HA -0.113 4.246 4.340 0.031 0.000 0.226 18 R C 1.593 177.924 176.300 0.051 0.000 1.125 18 R CA 0.626 56.747 56.100 0.035 0.000 0.966 18 R CB 0.617 30.928 30.300 0.019 0.000 0.861 18 R HN -0.582 7.532 8.270 0.036 0.177 0.433 19 I N 0.798 121.408 120.570 0.066 0.000 2.752 19 I HA -0.377 3.834 4.170 0.068 0.000 0.289 19 I C -0.811 175.408 176.117 0.170 0.000 1.197 19 I CA 2.154 63.516 61.300 0.104 0.000 1.432 19 I CB -0.321 37.724 38.000 0.075 0.000 1.359 19 I HN -0.205 8.034 8.210 0.048 0.000 0.571 20 R N 5.538 126.107 120.500 0.115 0.000 2.349 20 R HA 0.122 4.575 4.340 0.016 -0.104 0.299 20 R C 1.168 177.475 176.300 0.012 0.000 1.027 20 R CA -0.465 55.661 56.100 0.045 0.000 0.958 20 R CB 0.597 30.904 30.300 0.012 0.000 1.047 20 R HN -0.348 7.976 8.270 0.090 0.000 0.468 21 L N 2.592 123.681 121.223 -0.223 0.000 2.079 21 L HA -0.209 3.613 4.340 -0.863 0.000 0.210 21 L C 0.900 177.654 176.870 -0.194 0.000 1.081 21 L CA 2.947 57.497 54.840 -0.484 0.000 0.752 21 L CB 0.326 42.027 42.059 -0.596 0.000 0.896 21 L HN 0.549 8.530 8.230 -0.215 0.120 0.433 22 R N -4.886 115.547 120.500 -0.111 0.000 2.837 22 R HA 0.358 4.673 4.340 -0.041 0.000 0.271 22 R C -1.654 174.632 176.300 -0.024 0.000 0.993 22 R CA -2.433 53.633 56.100 -0.057 0.000 0.931 22 R CB 1.907 32.169 30.300 -0.064 0.000 1.206 22 R HN -0.853 7.338 8.270 -0.112 0.012 0.474 23 P HA 0.005 4.598 4.420 0.005 -0.170 0.219 23 P C -0.220 177.076 177.300 -0.006 0.000 1.150 23 P CA 1.430 64.530 63.100 -0.001 0.000 0.814 23 P CB 0.769 32.471 31.700 0.004 0.000 0.787 24 G N -3.183 105.610 108.800 -0.012 0.000 3.690 24 G HA2 0.087 4.041 3.960 -0.009 0.000 0.283 24 G HA3 0.087 4.040 3.960 -0.011 0.000 0.283 24 G C -0.943 173.946 174.900 -0.018 0.000 1.057 24 G CA -0.725 44.367 45.100 -0.012 0.000 0.821 24 G HN 0.011 8.273 8.290 -0.015 0.019 0.526 25 G N -0.334 108.450 108.800 -0.026 0.000 2.753 25 G HA2 0.097 4.039 3.960 -0.030 0.000 0.285 25 G HA3 0.097 4.029 3.960 -0.047 0.000 0.285 25 G C -1.251 173.632 174.900 -0.029 0.000 1.344 25 G CA -0.554 44.526 45.100 -0.034 0.000 1.050 25 G HN -0.847 7.255 8.290 -0.026 0.172 0.532 26 K N -1.986 118.395 120.400 -0.032 0.000 2.501 26 K HA 0.221 4.530 4.320 -0.018 0.000 0.204 26 K C -1.107 175.476 176.600 -0.028 0.000 1.067 26 K CA -0.292 55.981 56.287 -0.024 0.000 1.060 26 K CB 1.260 33.749 32.500 -0.017 0.000 0.873 26 K HN 0.041 8.269 8.250 -0.038 0.000 0.540 27 K N 0.625 120.996 120.400 -0.048 0.000 2.156 27 K HA 0.276 4.576 4.320 -0.033 0.000 0.254 27 K C -0.922 175.628 176.600 -0.084 0.000 0.950 27 K CA -0.991 55.261 56.287 -0.058 0.000 0.849 27 K CB 1.766 34.222 32.500 -0.073 0.000 1.100 27 K HN -0.233 7.982 8.250 -0.059 0.000 0.434 28 K N 0.445 120.813 120.400 -0.054 0.000 2.306 28 K HA 0.399 4.842 4.320 -0.058 -0.157 0.236 28 K C -0.304 176.262 176.600 -0.057 0.000 1.013 28 K CA -1.353 54.914 56.287 -0.034 0.000 0.857 28 K CB 2.741 35.266 32.500 0.041 0.000 1.214 28 K HN 0.022 8.258 8.250 -0.022 0.000 0.449 29 Y N -1.197 119.084 120.300 -0.032 0.000 2.397 29 Y HA -0.134 4.323 4.550 -0.155 0.000 0.335 29 Y C -0.745 175.259 175.900 0.173 0.000 1.213 29 Y CA 2.572 60.673 58.100 0.001 0.000 1.391 29 Y CB 1.024 39.460 38.460 -0.041 0.000 1.293 29 Y HN -0.206 8.228 8.280 0.257 0.000 0.557 30 R N -0.872 119.971 120.500 0.572 0.000 2.836 30 R HA 0.279 4.739 4.340 0.200 0.000 0.269 30 R C 0.316 176.744 176.300 0.213 0.000 1.010 30 R CA -2.189 54.078 56.100 0.279 0.000 0.930 30 R CB 4.049 34.428 30.300 0.132 0.000 1.218 30 R HN 0.143 9.119 8.270 1.177 0.000 0.473 31 L N 2.426 123.715 121.223 0.110 0.000 2.051 31 L HA -0.400 4.002 4.340 0.105 0.000 0.214 31 L C 1.763 178.675 176.870 0.069 0.000 1.076 31 L CA 4.358 59.249 54.840 0.086 0.000 0.758 31 L CB -0.355 41.735 42.059 0.052 0.000 0.890 31 L HN 0.634 8.917 8.230 0.088 0.000 0.433 32 K N -3.419 116.972 120.400 -0.016 0.000 2.059 32 K HA -0.409 3.904 4.320 -0.012 0.000 0.212 32 K C 2.690 179.277 176.600 -0.022 0.000 1.050 32 K CA 3.169 59.410 56.287 -0.077 0.000 0.927 32 K CB -0.936 31.429 32.500 -0.225 0.000 0.714 32 K HN 0.367 8.589 8.250 -0.034 0.008 0.447 33 H N -2.466 116.684 119.070 0.134 0.000 2.421 33 H HA -0.204 4.452 4.556 0.166 0.000 0.298 33 H C 2.532 178.011 175.328 0.251 0.000 1.087 33 H CA 3.149 59.313 56.048 0.193 0.000 1.330 33 H CB -0.028 29.879 29.762 0.241 0.000 1.388 33 H HN -0.311 7.782 8.280 -0.149 0.098 0.526 34 I N -0.620 120.123 120.570 0.288 0.000 2.315 34 I HA -0.461 3.840 4.170 0.218 0.000 0.248 34 I C 1.311 177.542 176.117 0.190 0.000 1.117 34 I CA 3.374 64.800 61.300 0.210 0.000 1.404 34 I CB -0.383 37.700 38.000 0.138 0.000 1.071 34 I HN -0.309 7.914 8.210 0.248 0.135 0.419 35 V N -0.005 120.012 119.914 0.172 0.000 2.237 35 V HA -0.540 3.638 4.120 0.098 0.000 0.245 35 V C 1.467 177.665 176.094 0.174 0.000 1.046 35 V CA 5.069 67.451 62.300 0.138 0.000 1.007 35 V CB -0.544 31.343 31.823 0.107 0.000 0.638 35 V HN -0.363 7.923 8.190 0.161 0.000 0.445 36 W N -0.062 121.273 121.300 0.057 0.000 2.308 36 W HA -0.565 4.120 4.660 0.042 0.000 0.301 36 W C 1.254 177.824 176.519 0.086 0.000 1.220 36 W CA 4.646 62.030 57.345 0.065 0.000 1.240 36 W CB -0.286 29.223 29.460 0.081 0.000 1.142 36 W HN -0.445 7.959 8.180 0.372 0.000 0.521 37 A N -2.004 120.993 122.820 0.295 0.000 1.841 37 A HA -0.420 3.902 4.320 0.004 0.000 0.214 37 A C 1.254 178.836 177.584 -0.003 0.000 1.195 37 A CA 2.707 54.824 52.037 0.134 0.000 0.611 37 A CB -1.049 18.107 19.000 0.260 0.000 0.835 37 A HN -0.677 7.715 8.150 0.429 0.015 0.443 38 A N -1.566 121.280 122.820 0.044 0.000 1.948 38 A HA -0.447 3.892 4.320 0.032 0.000 0.220 38 A C 1.607 179.170 177.584 -0.035 0.000 1.177 38 A CA 3.082 55.131 52.037 0.020 0.000 0.636 38 A CB -0.624 18.400 19.000 0.040 0.000 0.815 38 A HN -0.031 8.177 8.150 0.096 0.000 0.449 39 N N -1.909 116.739 118.700 -0.085 0.000 2.080 39 N HA -0.270 4.415 4.740 -0.091 0.000 0.189 39 N C 1.963 177.341 175.510 -0.221 0.000 1.036 39 N CA 2.585 55.551 53.050 -0.140 0.000 0.846 39 N CB -0.198 38.196 38.487 -0.155 0.000 1.015 39 N HN 0.138 8.463 8.380 -0.066 0.016 0.423 40 K N -0.004 120.170 120.400 -0.376 0.000 2.173 40 K HA -0.339 3.659 4.320 -0.536 0.000 0.207 40 K C 2.604 179.153 176.600 -0.085 0.000 1.046 40 K CA 2.691 58.734 56.287 -0.407 0.000 0.929 40 K CB -0.453 31.697 32.500 -0.584 0.000 0.720 40 K HN -0.352 7.613 8.250 -0.475 0.000 0.453 41 L N -0.680 120.534 121.223 -0.014 0.000 1.961 41 L HA -0.436 4.012 4.340 0.179 0.000 0.209 41 L C 1.407 178.308 176.870 0.051 0.000 1.075 41 L CA 3.450 58.338 54.840 0.079 0.000 0.749 41 L CB -0.566 41.523 42.059 0.049 0.000 0.890 41 L HN -0.232 7.932 8.230 -0.071 0.024 0.433 42 D N -1.148 119.250 120.400 -0.003 0.000 2.170 42 D HA -0.435 4.353 4.640 0.008 -0.144 0.193 42 D C 2.594 178.876 176.300 -0.029 0.000 1.004 42 D CA 3.206 57.199 54.000 -0.012 0.000 0.860 42 D CB 0.059 40.842 40.800 -0.028 0.000 0.931 42 D HN -0.701 7.659 8.370 -0.015 0.000 0.448 43 R N -1.594 118.850 120.500 -0.094 0.000 2.070 43 R HA -0.303 3.966 4.340 -0.117 0.000 0.232 43 R C 2.906 179.140 176.300 -0.109 0.000 1.138 43 R CA 2.757 58.761 56.100 -0.160 0.000 0.936 43 R CB -0.051 30.060 30.300 -0.315 0.000 0.839 43 R HN -0.406 7.786 8.270 -0.121 0.006 0.429 44 F N -3.595 116.318 119.950 -0.061 0.000 2.120 44 F HA -0.284 4.221 4.527 -0.037 0.000 0.300 44 F C 1.326 177.109 175.800 -0.028 0.000 1.095 44 F CA 2.325 60.299 58.000 -0.043 0.000 1.249 44 F CB 0.469 39.441 39.000 -0.046 0.000 0.995 44 F HN -0.174 8.045 8.300 -0.135 0.000 0.480 45 G N -5.353 103.546 108.800 0.165 0.000 2.935 45 G HA2 -0.214 3.781 3.960 0.058 0.000 0.213 45 G HA3 -0.214 3.800 3.960 0.089 0.000 0.213 45 G C -0.995 173.945 174.900 0.067 0.000 0.984 45 G CA -0.283 44.870 45.100 0.089 0.000 0.790 45 G HN -0.004 8.265 8.290 0.156 0.114 0.538 46 L N 0.836 122.109 121.223 0.083 0.000 2.421 46 L HA 0.134 4.501 4.340 0.044 0.000 0.263 46 L C -0.643 176.254 176.870 0.045 0.000 1.122 46 L CA -0.687 54.188 54.840 0.057 0.000 0.804 46 L CB 1.427 43.523 42.059 0.062 0.000 1.150 46 L HN -0.470 7.837 8.230 0.128 0.000 0.457 47 A N 0.464 123.305 122.820 0.036 0.000 2.292 47 A HA 0.005 4.338 4.320 0.022 0.000 0.265 47 A C 0.086 177.689 177.584 0.032 0.000 1.133 47 A CA 0.791 52.845 52.037 0.028 0.000 0.807 47 A CB 0.793 19.808 19.000 0.025 0.000 1.102 47 A HN 0.164 8.335 8.150 0.036 0.000 0.502 48 E N -3.267 116.949 120.200 0.026 0.000 2.421 48 E HA 0.001 4.373 4.350 0.037 0.000 0.209 48 E C 1.153 177.774 176.600 0.036 0.000 0.871 48 E CA 1.363 57.782 56.400 0.031 0.000 1.064 48 E CB 0.396 30.108 29.700 0.020 0.000 1.075 48 E HN 0.168 8.540 8.360 0.021 0.000 0.513 49 S N 0.331 116.048 115.700 0.027 0.000 2.555 49 S HA -0.143 4.342 4.470 0.026 0.000 0.230 49 S C 1.269 175.884 174.600 0.025 0.000 0.978 49 S CA 1.129 59.343 58.200 0.023 0.000 0.934 49 S CB -0.677 62.530 63.200 0.012 0.000 0.766 49 S HN 0.183 8.506 8.310 0.022 0.000 0.533 50 L N -1.164 120.081 121.223 0.036 0.000 2.610 50 L HA -0.175 4.183 4.340 0.030 0.000 0.232 50 L C 0.016 176.928 176.870 0.069 0.000 1.149 50 L CA 0.974 55.840 54.840 0.044 0.000 0.872 50 L CB -0.675 41.413 42.059 0.049 0.000 0.992 50 L HN -0.077 8.096 8.230 0.038 0.079 0.447 51 L N -3.163 118.108 121.223 0.080 0.000 2.558 51 L HA -0.006 4.425 4.340 0.152 0.000 0.225 51 L C 0.983 177.961 176.870 0.179 0.000 1.128 51 L CA 0.686 55.605 54.840 0.131 0.000 0.868 51 L CB 0.138 42.266 42.059 0.116 0.000 1.006 51 L HN -0.634 7.550 8.230 0.065 0.086 0.454 52 E N -1.758 118.475 120.200 0.055 0.000 2.051 52 E HA -0.179 4.182 4.350 0.019 0.000 0.189 52 E C 0.104 176.463 176.600 -0.401 0.000 0.979 52 E CA 1.880 58.230 56.400 -0.083 0.000 0.803 52 E CB 0.580 30.237 29.700 -0.070 0.000 0.761 52 E HN -0.717 7.607 8.360 0.035 0.057 0.451 53 S N -1.443 114.134 115.700 -0.204 0.000 2.554 53 S HA 0.097 4.356 4.470 -0.351 0.000 0.278 53 S C 1.056 175.596 174.600 -0.099 0.000 1.242 53 S CA -0.919 57.153 58.200 -0.213 0.000 1.051 53 S CB 1.356 64.495 63.200 -0.102 0.000 0.986 53 S HN -0.450 7.807 8.310 -0.089 0.000 0.502 54 K N 4.696 125.014 120.400 -0.137 0.000 2.147 54 K HA -0.343 3.985 4.320 0.014 0.000 0.205 54 K C 1.683 178.376 176.600 0.154 0.000 1.049 54 K CA 3.105 59.349 56.287 -0.071 0.000 0.936 54 K CB -0.793 31.494 32.500 -0.355 0.000 0.722 54 K HN 0.636 8.752 8.250 -0.223 0.000 0.446 55 E N 0.015 120.263 120.200 0.081 0.000 2.038 55 E HA -0.232 4.220 4.350 0.170 0.000 0.195 55 E C 2.472 179.147 176.600 0.126 0.000 1.000 55 E CA 3.005 59.475 56.400 0.116 0.000 0.803 55 E CB -0.455 29.274 29.700 0.048 0.000 0.750 55 E HN 0.013 8.357 8.360 -0.000 0.016 0.448 56 G N -1.105 107.748 108.800 0.087 0.000 2.442 56 G HA2 -0.303 3.695 3.960 0.064 0.000 0.219 56 G HA3 -0.303 3.694 3.960 0.062 0.000 0.219 56 G C 1.264 176.235 174.900 0.118 0.000 1.141 56 G CA 2.041 47.189 45.100 0.081 0.000 0.763 56 G HN 0.164 8.487 8.290 0.055 0.000 0.554 57 C N 0.201 119.615 119.300 0.190 0.000 2.419 57 C HA -0.328 4.231 4.460 0.164 0.000 0.281 57 C C 1.335 176.426 174.990 0.169 0.000 1.336 57 C CA 4.437 63.593 59.018 0.231 0.000 1.770 57 C CB -0.670 27.309 27.740 0.400 0.000 1.929 57 C HN -0.581 7.672 8.230 0.204 0.099 0.509 58 Q N -1.454 118.454 119.800 0.180 0.000 2.170 58 Q HA -0.338 3.941 4.340 -0.102 0.000 0.203 58 Q C 2.157 178.171 176.000 0.023 0.000 0.976 58 Q CA 3.562 59.389 55.803 0.039 0.000 0.858 58 Q CB -0.454 28.335 28.738 0.086 0.000 0.907 58 Q HN -0.192 8.090 8.270 0.258 0.143 0.433 59 K N -1.575 118.856 120.400 0.051 0.000 2.296 59 K HA -0.119 4.214 4.320 0.022 0.000 0.200 59 K C 2.324 178.945 176.600 0.034 0.000 1.048 59 K CA 1.778 58.086 56.287 0.034 0.000 0.966 59 K CB -0.177 32.345 32.500 0.037 0.000 0.754 59 K HN -0.547 7.615 8.250 0.076 0.133 0.466 60 I N -0.602 119.999 120.570 0.052 0.000 2.703 60 I HA -0.258 3.939 4.170 0.045 0.000 0.259 60 I C 1.538 177.705 176.117 0.083 0.000 1.151 60 I CA 2.861 64.197 61.300 0.060 0.000 1.470 60 I CB 0.193 38.239 38.000 0.076 0.000 1.112 60 I HN -0.845 7.248 8.210 0.065 0.156 0.437 61 L N -1.125 120.143 121.223 0.075 0.000 2.179 61 L HA -0.285 4.230 4.340 0.292 0.000 0.208 61 L C 2.064 179.000 176.870 0.110 0.000 1.096 61 L CA 2.760 57.685 54.840 0.142 0.000 0.779 61 L CB -0.334 41.729 42.059 0.007 0.000 0.922 61 L HN 0.181 8.437 8.230 0.043 0.000 0.443 62 T N -0.656 113.915 114.554 0.028 0.000 2.821 62 T HA -0.284 4.198 4.350 -0.010 -0.138 0.267 62 T C 1.057 175.745 174.700 -0.019 0.000 1.046 62 T CA 3.443 65.540 62.100 -0.004 0.000 1.139 62 T CB -0.078 68.782 68.868 -0.012 0.000 0.871 62 T HN -0.509 7.741 8.240 0.016 0.000 0.454 63 V N -0.165 119.742 119.914 -0.012 0.000 2.346 63 V HA -0.246 3.845 4.120 -0.047 0.000 0.244 63 V C 0.993 177.042 176.094 -0.075 0.000 1.037 63 V CA 3.344 65.620 62.300 -0.040 0.000 1.029 63 V CB 0.397 32.199 31.823 -0.035 0.000 0.663 63 V HN -0.617 7.563 8.190 0.008 0.014 0.454 64 L N -2.570 118.625 121.223 -0.045 0.000 2.376 64 L HA -0.341 3.909 4.340 -0.149 0.000 0.219 64 L C 1.729 178.398 176.870 -0.334 0.000 1.133 64 L CA 2.337 57.112 54.840 -0.108 0.000 0.816 64 L CB -0.919 41.200 42.059 0.101 0.000 0.933 64 L HN -0.702 7.540 8.230 0.019 0.000 0.449 65 D N -0.049 120.201 120.400 -0.250 0.000 2.108 65 D HA -0.198 4.032 4.640 -0.683 0.000 0.190 65 D C 0.804 176.914 176.300 -0.315 0.000 0.995 65 D CA 4.486 58.276 54.000 -0.350 0.000 0.834 65 D CB -1.893 38.838 40.800 -0.116 0.000 0.967 65 D HN -0.106 8.070 8.370 -0.086 0.142 0.446 66 P HA -0.075 4.263 4.420 -0.137 0.000 0.234 66 P C -0.397 176.811 177.300 -0.155 0.000 1.167 66 P CA 1.668 64.681 63.100 -0.146 0.000 0.763 66 P CB -0.321 31.320 31.700 -0.098 0.000 0.835 67 M N -3.862 115.621 119.600 -0.196 0.000 2.516 67 M HA 0.038 4.438 4.480 -0.133 0.000 0.259 67 M C 1.617 177.798 176.300 -0.197 0.000 1.146 67 M CA 0.761 55.956 55.300 -0.174 0.000 1.122 67 M CB -0.507 31.989 32.600 -0.173 0.000 1.341 67 M HN -0.737 7.209 8.290 -0.232 0.205 0.478 68 V N 1.386 121.114 119.914 -0.310 0.000 2.231 68 V HA -0.343 3.613 4.120 -0.274 0.000 0.250 68 V C 0.354 176.352 176.094 -0.160 0.000 1.058 68 V CA 6.575 68.688 62.300 -0.313 0.000 1.022 68 V CB -2.924 28.591 31.823 -0.514 0.000 0.640 68 V HN -0.020 7.819 8.190 -0.392 0.116 0.445 69 P HA -0.058 4.323 4.420 -0.065 0.000 0.217 69 P C -0.094 177.168 177.300 -0.064 0.000 1.151 69 P CA 1.898 64.947 63.100 -0.084 0.000 0.828 69 P CB -0.100 31.552 31.700 -0.080 0.000 0.788 70 T N 0.022 114.531 114.554 -0.075 0.000 3.240 70 T HA 0.159 4.485 4.350 -0.041 0.000 0.248 70 T C -0.668 173.998 174.700 -0.056 0.000 0.929 70 T CA -0.193 61.873 62.100 -0.056 0.000 0.939 70 T CB -0.356 68.479 68.868 -0.055 0.000 1.114 70 T HN -0.386 7.795 8.240 -0.098 0.000 0.558 71 G N 0.317 109.085 108.800 -0.052 0.000 2.731 71 G HA2 0.279 4.218 3.960 -0.035 0.000 0.298 71 G HA3 0.279 4.295 3.960 -0.066 -0.096 0.298 71 G C -1.965 172.934 174.900 -0.001 0.000 1.424 71 G CA -0.846 44.230 45.100 -0.040 0.000 1.029 71 G HN -0.887 7.289 8.290 -0.051 0.083 0.518 72 S N 2.091 117.807 115.700 0.028 0.000 2.580 72 S HA -0.152 4.345 4.470 0.044 0.000 0.261 72 S C 1.128 175.777 174.600 0.082 0.000 1.366 72 S CA 0.475 58.710 58.200 0.058 0.000 0.996 72 S CB 0.878 64.128 63.200 0.084 0.000 0.902 72 S HN 0.200 8.526 8.310 0.025 0.000 0.566 73 E N 1.321 121.575 120.200 0.090 0.000 2.118 73 E HA -0.307 4.098 4.350 0.093 0.000 0.195 73 E C 1.832 178.537 176.600 0.174 0.000 0.992 73 E CA 3.414 59.878 56.400 0.107 0.000 0.804 73 E CB -0.314 29.438 29.700 0.085 0.000 0.741 73 E HN 0.580 8.987 8.360 0.078 0.000 0.458 74 N N -1.065 117.762 118.700 0.212 0.000 2.348 74 N HA -0.269 4.711 4.740 0.399 0.000 0.185 74 N C 2.166 177.908 175.510 0.387 0.000 1.019 74 N CA 2.708 55.961 53.050 0.338 0.000 0.880 74 N CB -0.165 38.513 38.487 0.320 0.000 0.965 74 N HN -0.449 8.023 8.380 0.174 0.013 0.437 75 L N -2.287 119.082 121.223 0.242 0.000 2.416 75 L HA 0.003 4.440 4.340 0.162 0.000 0.216 75 L C 0.790 177.770 176.870 0.183 0.000 1.098 75 L CA 1.382 56.310 54.840 0.146 0.000 0.840 75 L CB 0.161 42.210 42.059 -0.016 0.000 0.981 75 L HN -0.068 8.101 8.230 0.186 0.172 0.462 76 K N -0.135 120.379 120.400 0.190 0.000 2.103 76 K HA -0.354 4.087 4.320 0.202 0.000 0.204 76 K C 2.040 178.812 176.600 0.288 0.000 1.052 76 K CA 3.854 60.266 56.287 0.209 0.000 0.945 76 K CB -0.131 32.453 32.500 0.139 0.000 0.722 76 K HN -0.107 8.112 8.250 0.175 0.136 0.443 77 S N -0.458 115.419 115.700 0.295 0.000 2.383 77 S HA -0.173 4.591 4.470 0.181 -0.185 0.227 77 S C 1.660 176.549 174.600 0.482 0.000 1.026 77 S CA 3.822 62.193 58.200 0.285 0.000 0.981 77 S CB 0.017 63.291 63.200 0.124 0.000 0.818 77 S HN -0.346 8.141 8.310 0.294 0.000 0.472 78 L N 0.476 122.059 121.223 0.600 0.000 2.291 78 L HA -0.174 4.557 4.340 0.652 0.000 0.214 78 L C 0.715 177.783 176.870 0.330 0.000 1.120 78 L CA 2.353 57.487 54.840 0.490 0.000 0.799 78 L CB -0.133 42.105 42.059 0.299 0.000 0.925 78 L HN -0.596 7.956 8.230 0.561 0.014 0.446 79 F N -0.800 119.244 119.950 0.158 0.000 2.147 79 F HA -0.225 4.340 4.527 0.063 0.000 0.291 79 F C 0.593 176.446 175.800 0.088 0.000 1.093 79 F CA 2.598 60.648 58.000 0.084 0.000 1.263 79 F CB 0.890 39.916 39.000 0.042 0.000 1.036 79 F HN -0.996 7.407 8.300 0.433 0.156 0.481 80 N N -1.424 117.271 118.700 -0.008 0.000 2.272 80 N HA -0.393 4.144 4.740 -0.338 0.000 0.185 80 N C 1.556 177.010 175.510 -0.093 0.000 1.014 80 N CA 3.819 56.800 53.050 -0.116 0.000 0.870 80 N CB -0.266 38.269 38.487 0.080 0.000 0.975 80 N HN 0.025 8.565 8.380 0.267 0.000 0.433 81 T N 2.501 117.074 114.554 0.032 0.000 2.770 81 T HA -0.176 4.179 4.350 0.007 0.000 0.263 81 T C 1.454 176.117 174.700 -0.062 0.000 1.039 81 T CA 4.881 67.009 62.100 0.046 0.000 1.142 81 T CB -0.145 68.864 68.868 0.234 0.000 0.868 81 T HN -0.675 7.608 8.240 0.121 0.030 0.435 82 V N 2.950 122.834 119.914 -0.051 0.000 2.343 82 V HA -0.426 3.700 4.120 0.010 0.000 0.247 82 V C 1.450 177.483 176.094 -0.102 0.000 1.051 82 V CA 4.314 66.585 62.300 -0.047 0.000 1.036 82 V CB -0.652 31.163 31.823 -0.014 0.000 0.654 82 V HN -0.726 7.455 8.190 -0.016 0.000 0.451 83 C N -2.220 116.910 119.300 -0.282 0.000 2.403 83 C HA -0.476 3.856 4.460 -0.214 0.000 0.277 83 C C 2.014 176.954 174.990 -0.084 0.000 1.248 83 C CA 5.431 64.296 59.018 -0.255 0.000 1.762 83 C CB -0.709 26.765 27.740 -0.444 0.000 2.014 83 C HN -0.249 7.722 8.230 -0.431 0.000 0.486 84 V N -0.439 119.379 119.914 -0.160 0.000 2.379 84 V HA -0.476 3.562 4.120 -0.136 0.000 0.245 84 V C 1.574 177.562 176.094 -0.176 0.000 1.044 84 V CA 3.990 66.166 62.300 -0.205 0.000 1.036 84 V CB -0.097 31.441 31.823 -0.475 0.000 0.664 84 V HN -0.889 7.064 8.190 -0.206 0.113 0.453 85 I N -0.217 120.259 120.570 -0.157 0.000 2.163 85 I HA -0.453 3.543 4.170 -0.291 0.000 0.243 85 I C 1.927 177.958 176.117 -0.144 0.000 1.085 85 I CA 2.810 64.004 61.300 -0.177 0.000 1.347 85 I CB -1.058 36.902 38.000 -0.066 0.000 1.044 85 I HN -0.399 7.651 8.210 -0.145 0.073 0.408 86 W N 0.481 121.702 121.300 -0.132 0.000 2.363 86 W HA -0.353 4.333 4.660 0.043 0.000 0.296 86 W C 1.633 178.114 176.519 -0.063 0.000 1.212 86 W CA 4.502 61.819 57.345 -0.045 0.000 1.260 86 W CB 0.027 29.468 29.460 -0.032 0.000 1.131 86 W HN 0.318 8.618 8.180 0.200 0.000 0.530 87 C N -1.223 118.217 119.300 0.233 0.000 2.429 87 C HA -0.504 4.035 4.460 0.132 0.000 0.277 87 C C 2.101 176.992 174.990 -0.164 0.000 1.262 87 C CA 5.099 64.169 59.018 0.087 0.000 1.733 87 C CB -1.045 26.777 27.740 0.136 0.000 2.010 87 C HN -0.468 7.851 8.230 0.278 0.078 0.483 88 I N -0.375 120.067 120.570 -0.213 0.000 2.264 88 I HA -0.524 3.545 4.170 -0.168 0.000 0.248 88 I C 2.019 177.984 176.117 -0.252 0.000 1.111 88 I CA 4.128 65.276 61.300 -0.253 0.000 1.382 88 I CB -0.238 37.560 38.000 -0.337 0.000 1.060 88 I HN -0.188 7.901 8.210 -0.202 0.000 0.418 89 H N -0.947 117.975 119.070 -0.248 0.000 2.372 89 H HA -0.063 4.370 4.556 -0.204 0.000 0.301 89 H C 1.447 176.525 175.328 -0.416 0.000 1.065 89 H CA 1.465 57.337 56.048 -0.293 0.000 1.364 89 H CB 0.117 29.702 29.762 -0.295 0.000 1.406 89 H HN -0.697 7.229 8.280 -0.436 0.092 0.521 90 A N -1.975 120.496 122.820 -0.581 0.000 2.248 90 A HA -0.134 3.843 4.320 -0.571 0.000 0.210 90 A C -0.367 177.017 177.584 -0.334 0.000 1.174 90 A CA 0.591 52.217 52.037 -0.686 0.000 0.750 90 A CB 0.365 18.491 19.000 -1.458 0.000 0.780 90 A HN -0.063 7.537 8.150 -0.737 0.109 0.478 91 E N -5.118 114.947 120.200 -0.224 0.000 2.358 91 E HA -0.345 3.947 4.350 -0.096 0.000 0.246 91 E C -1.489 175.067 176.600 -0.074 0.000 1.127 91 E CA 0.785 57.114 56.400 -0.117 0.000 0.726 91 E CB -2.941 26.705 29.700 -0.089 0.000 1.272 91 E HN -0.307 7.708 8.360 -0.238 0.202 0.390 92 E N -0.717 119.443 120.200 -0.067 0.000 2.145 92 E HA 0.174 4.541 4.350 0.028 0.000 0.270 92 E C -1.013 175.595 176.600 0.013 0.000 0.906 92 E CA -1.246 55.163 56.400 0.014 0.000 0.761 92 E CB 1.516 31.279 29.700 0.104 0.000 1.116 92 E HN -0.043 8.249 8.360 -0.113 0.000 0.408 93 K N 5.538 125.948 120.400 0.018 0.000 2.383 93 K HA -0.071 4.249 4.320 0.000 0.000 0.286 93 K C -0.966 175.647 176.600 0.022 0.000 1.051 93 K CA 0.297 56.591 56.287 0.012 0.000 0.974 93 K CB 0.205 32.712 32.500 0.011 0.000 0.968 93 K HN 0.276 8.540 8.250 0.024 0.000 0.475 94 V N 1.481 121.404 119.914 0.015 0.000 2.638 94 V HA 0.311 4.447 4.120 0.026 0.000 0.306 94 V C -0.463 175.642 176.094 0.019 0.000 1.052 94 V CA -2.084 60.228 62.300 0.020 0.000 0.885 94 V CB 2.512 34.347 31.823 0.020 0.000 0.999 94 V HN 0.012 8.205 8.190 0.005 0.000 0.424 95 K N 3.686 124.100 120.400 0.022 0.000 2.076 95 K HA -0.097 4.236 4.320 0.021 0.000 0.204 95 K C -0.816 175.804 176.600 0.034 0.000 1.051 95 K CA 2.495 58.796 56.287 0.023 0.000 0.949 95 K CB 0.228 32.739 32.500 0.018 0.000 0.726 95 K HN 0.623 8.886 8.250 0.022 0.000 0.443 96 D N -8.367 112.056 120.400 0.038 0.000 2.752 96 D HA 0.378 5.202 4.640 0.081 -0.136 0.313 96 D C 0.884 177.222 176.300 0.063 0.000 1.225 96 D CA -1.374 52.660 54.000 0.057 0.000 0.976 96 D CB 1.797 42.619 40.800 0.036 0.000 1.443 96 D HN -0.737 7.651 8.370 0.031 0.000 0.515 97 T N 0.483 115.091 114.554 0.091 0.000 2.652 97 T HA -0.463 3.924 4.350 0.061 0.000 0.267 97 T C 1.382 176.104 174.700 0.036 0.000 1.039 97 T CA 5.611 67.757 62.100 0.077 0.000 1.153 97 T CB -0.034 68.898 68.868 0.108 0.000 0.863 97 T HN -0.063 8.237 8.240 0.101 0.000 0.428 98 E N 1.110 121.332 120.200 0.036 0.000 2.147 98 E HA -0.384 3.987 4.350 0.035 0.000 0.199 98 E C 2.469 179.084 176.600 0.025 0.000 1.005 98 E CA 3.200 59.618 56.400 0.030 0.000 0.810 98 E CB -0.541 29.174 29.700 0.025 0.000 0.736 98 E HN 0.177 8.589 8.360 0.038 -0.029 0.460 99 G N -2.538 106.277 108.800 0.025 0.000 2.430 99 G HA2 -0.141 3.832 3.960 0.021 0.000 0.216 99 G HA3 -0.141 3.834 3.960 0.024 0.000 0.216 99 G C 0.706 175.622 174.900 0.027 0.000 1.146 99 G CA 1.139 46.253 45.100 0.024 0.000 0.793 99 G HN 0.161 8.654 8.290 0.028 -0.187 0.537 100 A N 2.510 125.342 122.820 0.021 0.000 1.930 100 A HA -0.183 4.167 4.320 0.051 0.000 0.217 100 A C 1.921 179.509 177.584 0.006 0.000 1.175 100 A CA 2.482 54.532 52.037 0.021 0.000 0.627 100 A CB -0.555 18.437 19.000 -0.014 0.000 0.815 100 A HN -0.185 7.875 8.150 0.020 0.101 0.443 101 K N -1.234 119.158 120.400 -0.014 0.000 2.025 101 K HA -0.332 3.943 4.320 -0.075 0.000 0.207 101 K C 1.784 178.389 176.600 0.009 0.000 1.049 101 K CA 3.605 59.881 56.287 -0.019 0.000 0.933 101 K CB -0.130 32.384 32.500 0.022 0.000 0.714 101 K HN -0.080 8.154 8.250 -0.004 0.014 0.438 102 Q N -0.360 119.450 119.800 0.017 0.000 2.112 102 Q HA -0.313 4.033 4.340 0.010 0.000 0.206 102 Q C 2.613 178.611 176.000 -0.005 0.000 0.987 102 Q CA 3.205 59.013 55.803 0.009 0.000 0.858 102 Q CB -0.215 28.528 28.738 0.008 0.000 0.905 102 Q HN -0.672 7.610 8.270 0.019 0.000 0.420 103 I N -1.434 119.146 120.570 0.017 0.000 2.252 103 I HA -0.460 3.698 4.170 -0.019 0.000 0.245 103 I C 1.922 178.070 176.117 0.051 0.000 1.102 103 I CA 3.492 64.815 61.300 0.039 0.000 1.385 103 I CB -0.072 38.005 38.000 0.129 0.000 1.064 103 I HN -0.612 7.608 8.210 0.029 0.008 0.414 104 V N 0.470 120.387 119.914 0.006 0.000 2.223 104 V HA -0.533 3.417 4.120 -0.284 0.000 0.244 104 V C 1.742 177.771 176.094 -0.109 0.000 1.045 104 V CA 4.684 66.889 62.300 -0.159 0.000 1.000 104 V CB -0.330 31.345 31.823 -0.247 0.000 0.635 104 V HN -0.563 7.550 8.190 0.011 0.083 0.445 105 R N -1.235 119.236 120.500 -0.049 0.000 2.117 105 R HA -0.478 3.850 4.340 -0.021 0.000 0.243 105 R C 2.021 178.299 176.300 -0.035 0.000 1.143 105 R CA 3.484 59.571 56.100 -0.021 0.000 0.968 105 R CB -0.281 30.027 30.300 0.014 0.000 0.863 105 R HN 0.004 8.258 8.270 -0.028 0.000 0.444 106 R N -2.242 118.221 120.500 -0.062 0.000 2.103 106 R HA -0.337 3.959 4.340 -0.075 0.000 0.242 106 R C 2.599 178.825 176.300 -0.122 0.000 1.142 106 R CA 3.186 59.221 56.100 -0.110 0.000 0.960 106 R CB -0.679 29.517 30.300 -0.173 0.000 0.858 106 R HN -0.234 7.990 8.270 -0.056 0.012 0.439 107 H N -2.076 116.971 119.070 -0.038 0.000 2.457 107 H HA -0.113 4.447 4.556 0.007 0.000 0.294 107 H C 2.267 177.568 175.328 -0.045 0.000 1.064 107 H CA 2.949 58.980 56.048 -0.029 0.000 1.330 107 H CB 0.007 29.743 29.762 -0.043 0.000 1.395 107 H HN -0.467 7.679 8.280 -0.062 0.097 0.541 108 L N -2.024 119.221 121.223 0.037 0.000 2.102 108 L HA -0.154 4.194 4.340 0.013 0.000 0.202 108 L C 1.677 178.549 176.870 0.003 0.000 1.076 108 L CA 2.556 57.399 54.840 0.005 0.000 0.761 108 L CB 0.163 42.208 42.059 -0.024 0.000 0.921 108 L HN -0.469 7.614 8.230 0.009 0.153 0.444 109 V N -0.009 119.900 119.914 -0.007 0.000 2.324 109 V HA -0.517 3.597 4.120 -0.009 0.000 0.250 109 V C 1.817 177.908 176.094 -0.004 0.000 1.060 109 V CA 3.813 66.107 62.300 -0.010 0.000 1.042 109 V CB -1.132 30.681 31.823 -0.017 0.000 0.650 109 V HN 0.405 8.587 8.190 -0.013 0.000 0.450 110 A N -2.356 120.464 122.820 -0.001 0.000 1.986 110 A HA -0.330 3.989 4.320 -0.001 0.000 0.220 110 A C 1.469 179.063 177.584 0.017 0.000 1.171 110 A CA 3.133 55.175 52.037 0.007 0.000 0.640 110 A CB -0.730 18.279 19.000 0.014 0.000 0.811 110 A HN -0.465 7.674 8.150 -0.007 0.007 0.451 111 E N -3.080 117.133 120.200 0.022 0.000 2.190 111 E HA -0.137 4.226 4.350 0.022 0.000 0.191 111 E C 2.113 178.719 176.600 0.009 0.000 0.978 111 E CA 1.778 58.191 56.400 0.020 0.000 0.839 111 E CB 0.722 30.437 29.700 0.026 0.000 0.787 111 E HN -0.484 7.754 8.360 0.024 0.136 0.473 112 T N 2.862 117.418 114.554 0.004 0.000 2.833 112 T HA -0.360 3.988 4.350 -0.002 0.000 0.269 112 T C 2.103 176.802 174.700 -0.002 0.000 1.054 112 T CA 5.014 67.113 62.100 -0.002 0.000 1.135 112 T CB -0.364 68.500 68.868 -0.007 0.000 0.869 112 T HN 0.164 8.311 8.240 0.004 0.096 0.466 113 G N 0.126 108.925 108.800 -0.000 0.000 2.469 113 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.220 113 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 113 G C 0.013 174.913 174.900 0.000 0.000 1.136 113 G CA 2.483 47.582 45.100 -0.001 0.000 0.759 113 G HN 0.038 8.305 8.290 0.001 0.023 0.562 114 T N 1.644 116.199 114.554 0.003 0.000 3.023 114 T HA 0.010 4.361 4.350 0.002 0.000 0.249 114 T C 1.653 176.355 174.700 0.002 0.000 1.050 114 T CA 2.436 64.538 62.100 0.003 0.000 1.088 114 T CB 0.205 69.077 68.868 0.006 0.000 0.946 114 T HN -0.816 7.410 8.240 0.004 0.017 0.480 115 A N 2.302 125.123 122.820 0.002 0.000 2.014 115 A HA -0.087 4.233 4.320 0.001 0.000 0.218 115 A C 0.931 178.514 177.584 -0.002 0.000 1.163 115 A CA 2.210 54.247 52.037 0.000 0.000 0.652 115 A CB -0.351 18.649 19.000 -0.000 0.000 0.808 115 A HN -0.354 7.708 8.150 0.003 0.090 0.449 116 E N -3.069 117.129 120.200 -0.003 0.000 2.989 116 E HA 0.203 4.550 4.350 -0.005 0.000 0.207 116 E C -0.482 176.116 176.600 -0.004 0.000 0.989 116 E CA -0.864 55.533 56.400 -0.005 0.000 1.186 116 E CB -0.366 29.330 29.700 -0.007 0.000 1.141 116 E HN -0.350 7.979 8.360 -0.003 0.030 0.454 117 K N -0.514 119.885 120.400 -0.003 0.000 2.211 117 K HA -0.225 4.094 4.320 -0.002 0.000 0.204 117 K C 0.063 176.661 176.600 -0.003 0.000 1.047 117 K CA 1.151 57.437 56.287 -0.002 0.000 0.935 117 K CB 0.498 32.997 32.500 -0.001 0.000 0.728 117 K HN -0.654 7.529 8.250 -0.002 0.066 0.452 118 M N -4.480 115.118 119.600 -0.003 0.000 7.307 118 M HA -0.228 4.250 4.480 -0.004 0.000 0.157 118 M C -2.310 173.988 176.300 -0.003 0.000 0.490 118 M CA -0.515 54.782 55.300 -0.004 0.000 1.310 118 M CB -0.020 32.578 32.600 -0.004 0.000 0.430 118 M HN -0.131 8.127 8.290 -0.003 0.030 0.190 119 P HA 0.135 4.553 4.420 -0.002 0.000 0.288 119 P C -1.094 176.205 177.300 -0.002 0.000 1.291 119 P CA -0.551 62.547 63.100 -0.002 0.000 0.766 119 P CB 0.361 32.059 31.700 -0.002 0.000 1.242 120 S N -1.612 114.087 115.700 -0.002 0.000 2.632 120 S HA -0.058 4.411 4.470 -0.002 0.000 0.254 120 S C -0.264 174.334 174.600 -0.002 0.000 1.291 120 S CA 0.253 58.452 58.200 -0.002 0.000 0.974 120 S CB 0.253 63.452 63.200 -0.001 0.000 1.016 120 S HN -0.051 8.258 8.310 -0.002 0.000 0.579 121 T N 2.646 117.199 114.554 -0.002 0.000 2.754 121 T HA -0.136 4.212 4.350 -0.002 0.000 0.282 121 T C -0.682 174.016 174.700 -0.002 0.000 0.923 121 T CA 1.553 63.651 62.100 -0.002 0.000 1.164 121 T CB 0.048 68.915 68.868 -0.002 0.000 0.873 121 T HN 0.120 8.359 8.240 -0.002 0.000 0.537 122 S N 4.885 120.583 115.700 -0.002 0.000 2.605 122 S HA 0.098 4.566 4.470 -0.002 0.000 0.279 122 S C -1.227 173.372 174.600 -0.003 0.000 1.166 122 S CA -0.034 58.165 58.200 -0.002 0.000 0.975 122 S CB 1.027 64.226 63.200 -0.002 0.000 1.111 122 S HN 0.022 8.330 8.310 -0.003 0.000 0.465 123 R N 4.419 124.918 120.500 -0.003 0.000 2.594 123 R HA 0.182 4.520 4.340 -0.003 0.000 0.272 123 R C -1.539 174.759 176.300 -0.003 0.000 1.074 123 R CA -1.529 54.570 56.100 -0.003 0.000 1.105 123 R CB -0.225 30.073 30.300 -0.003 0.000 1.008 123 R HN 0.082 8.351 8.270 -0.003 0.000 0.472 124 P HA 0.079 4.497 4.420 -0.004 0.000 0.270 124 P C -0.625 176.673 177.300 -0.003 0.000 1.242 124 P CA -0.239 62.859 63.100 -0.004 0.000 0.768 124 P CB 0.163 31.860 31.700 -0.004 0.000 0.820 125 T N 3.666 118.218 114.554 -0.003 0.000 3.477 125 T HA 0.068 4.416 4.350 -0.003 0.000 0.347 125 T C -0.265 174.433 174.700 -0.003 0.000 1.567 125 T CA -1.394 60.704 62.100 -0.003 0.000 1.169 125 T CB -1.112 67.755 68.868 -0.003 0.000 1.196 125 T HN 0.097 8.335 8.240 -0.003 0.000 0.768 126 A N 6.211 129.029 122.820 -0.003 0.000 2.520 126 A HA 0.047 4.365 4.320 -0.003 0.000 0.235 126 A C -1.048 176.534 177.584 -0.003 0.000 1.065 126 A CA -1.128 50.907 52.037 -0.003 0.000 0.764 126 A CB -0.525 18.473 19.000 -0.003 0.000 1.002 126 A HN -0.271 7.877 8.150 -0.003 0.000 0.502 127 P HA 0.038 4.457 4.420 -0.003 0.000 0.273 127 P C -1.092 176.207 177.300 -0.002 0.000 1.250 127 P CA -0.893 62.206 63.100 -0.003 0.000 0.793 127 P CB 0.941 32.639 31.700 -0.003 0.000 1.011 128 S N 0.438 116.136 115.700 -0.002 0.000 2.513 128 S HA 0.101 4.569 4.470 -0.002 0.000 0.276 128 S C -0.360 174.239 174.600 -0.002 0.000 1.254 128 S CA 0.388 58.586 58.200 -0.002 0.000 1.053 128 S CB -0.173 63.026 63.200 -0.002 0.000 0.958 128 S HN -0.001 8.307 8.310 -0.002 0.000 0.491 129 S N 3.443 119.142 115.700 -0.002 0.000 2.552 129 S HA 0.198 4.667 4.470 -0.002 0.000 0.272 129 S C -2.273 172.326 174.600 -0.001 0.000 1.150 129 S CA 0.405 58.604 58.200 -0.002 0.000 0.849 129 S CB 0.901 64.100 63.200 -0.002 0.000 1.113 129 S HN 0.087 8.396 8.310 -0.002 0.000 0.458 130 E N 1.374 121.574 120.200 -0.001 0.000 2.411 130 E HA 0.386 4.736 4.350 -0.000 0.000 0.279 130 E C -1.967 174.633 176.600 -0.000 0.000 1.132 130 E CA -1.014 55.386 56.400 -0.000 0.000 0.876 130 E CB 1.196 30.895 29.700 -0.000 0.000 1.335 130 E HN 0.157 8.516 8.360 -0.001 0.000 0.436 131 K N -0.890 119.511 120.400 0.001 0.000 2.346 131 K HA 0.287 4.607 4.320 0.001 0.000 0.238 131 K C -0.816 175.785 176.600 0.003 0.000 1.039 131 K CA -0.947 55.341 56.287 0.002 0.000 0.861 131 K CB 1.219 33.720 32.500 0.002 0.000 1.278 131 K HN 0.201 8.452 8.250 0.001 0.000 0.460 132 G N -1.386 107.416 108.800 0.004 0.000 2.703 132 G HA2 0.512 4.477 3.960 0.008 0.000 0.294 132 G HA3 0.512 4.474 3.960 0.003 0.000 0.294 132 G C -1.679 173.226 174.900 0.008 0.000 1.451 132 G CA -0.714 44.390 45.100 0.006 0.000 0.869 132 G HN 0.512 8.804 8.290 0.003 0.000 0.516 133 G N -0.084 108.724 108.800 0.015 0.000 4.377 133 G HA2 0.407 4.377 3.960 0.017 0.000 0.251 133 G HA3 0.407 4.379 3.960 0.020 0.000 0.251 133 G C -1.152 173.771 174.900 0.037 0.000 2.912 133 G CA -0.222 44.891 45.100 0.021 0.000 0.606 133 G HN 0.563 8.863 8.290 0.017 0.000 0.282 134 N N -0.969 117.758 118.700 0.045 0.000 2.902 134 N HA 0.592 5.390 4.740 0.097 0.000 0.268 134 N C -0.831 174.748 175.510 0.115 0.000 1.450 134 N CA -0.626 52.474 53.050 0.083 0.000 0.819 134 N CB 1.738 40.266 38.487 0.068 0.000 1.540 134 N HN 0.052 8.450 8.380 0.029 0.000 0.545 135 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 135 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 135 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 135 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 135 Y HN 0.000 8.435 8.280 0.259 0.000 0.758