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 2l74_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDQHDERRR FHRIAFDADS EILQGERRWE VLLHDVSLHG ILVGQPQDWN DATA SEQUENCE GDPQRPFEAR LYLGLDVLIR MEISLAWARD GLLGFECQHI DLDSISHLRR DATA SEQUENCE LVELNLGDEE LLERELALLV SAHDD 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 4.460 4.480 -0.033 0.000 0.227 1 M C 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 S N 1.793 117.446 115.700 -0.078 0.000 3.798 2 S HA 0.274 4.714 4.470 -0.050 0.000 0.185 2 S C 0.422 174.947 174.600 -0.125 0.000 0.882 2 S CA 0.577 58.730 58.200 -0.078 0.000 1.488 2 S CB 0.995 64.151 63.200 -0.074 0.000 0.639 2 S HN 0.230 9.114 8.310 -0.093 -0.630 0.687 3 D N -0.835 119.468 120.400 -0.162 0.000 2.434 3 D HA 0.143 4.681 4.640 -0.171 0.000 0.232 3 D C -1.136 174.824 176.300 -0.565 0.000 1.166 3 D CA 0.558 54.417 54.000 -0.235 0.000 0.830 3 D CB -0.643 40.091 40.800 -0.110 0.000 0.960 3 D HN 0.261 8.554 8.370 -0.128 0.000 0.497 4 Q N -4.327 115.100 119.800 -0.621 0.000 2.316 4 Q HA 0.123 4.069 4.340 -0.658 0.000 0.235 4 Q C -0.238 175.317 176.000 -0.741 0.000 0.863 4 Q CA -0.307 55.108 55.803 -0.647 0.000 0.939 4 Q CB -0.324 28.260 28.738 -0.257 0.000 1.108 4 Q HN -0.189 7.732 8.270 -0.405 0.105 0.522 5 H N -3.180 115.872 119.070 -0.030 0.000 2.650 5 H HA -0.406 4.129 4.556 -0.035 0.000 0.317 5 H C -1.339 173.958 175.328 -0.050 0.000 1.037 5 H CA 0.382 56.409 56.048 -0.035 0.000 1.152 5 H CB -1.698 28.049 29.762 -0.024 0.000 1.395 5 H HN -0.431 7.568 8.280 -0.467 0.000 0.388 6 D N -3.896 116.513 120.400 0.014 0.000 3.003 6 D HA -0.438 4.185 4.640 -0.028 0.000 0.223 6 D C -0.629 175.692 176.300 0.035 0.000 1.204 6 D CA 1.247 55.248 54.000 0.002 0.000 0.828 6 D CB -1.450 39.337 40.800 -0.021 0.000 0.918 6 D HN 0.168 8.429 8.370 -0.080 0.062 0.401 7 E N -0.879 119.358 120.200 0.063 0.000 2.259 7 E HA -0.140 4.220 4.350 0.016 0.000 0.281 7 E C -0.868 175.713 176.600 -0.031 0.000 1.037 7 E CA 0.654 57.070 56.400 0.027 0.000 0.854 7 E CB 0.495 30.213 29.700 0.030 0.000 1.051 7 E HN -0.354 8.035 8.360 0.049 0.000 0.409 8 R N 3.874 124.344 120.500 -0.050 0.000 2.487 8 R HA 0.074 4.392 4.340 -0.036 0.000 0.272 8 R C -0.429 175.850 176.300 -0.035 0.000 0.928 8 R CA -0.052 56.020 56.100 -0.046 0.000 1.077 8 R CB 1.098 31.361 30.300 -0.062 0.000 1.265 8 R HN 0.283 8.516 8.270 -0.061 0.000 0.537 9 R N 0.324 120.798 120.500 -0.043 0.000 2.471 9 R HA 0.298 4.647 4.340 0.015 0.000 0.292 9 R C -0.589 175.711 176.300 -0.000 0.000 1.192 9 R CA -0.879 55.217 56.100 -0.008 0.000 1.257 9 R CB -0.493 29.811 30.300 0.007 0.000 1.130 9 R HN -0.268 7.961 8.270 -0.068 0.000 0.558 10 R N 0.719 121.246 120.500 0.044 0.000 2.343 10 R HA -0.471 3.933 4.340 0.106 0.000 0.192 10 R C -0.289 176.110 176.300 0.165 0.000 0.995 10 R CA 1.820 57.999 56.100 0.132 0.000 0.377 10 R CB -1.139 29.269 30.300 0.180 0.000 0.707 10 R HN 0.177 8.469 8.270 0.037 0.000 0.254 11 F N -1.954 117.940 119.950 -0.093 0.000 2.579 11 F HA 0.172 4.514 4.527 -0.309 0.000 0.324 11 F C 0.409 176.115 175.800 -0.157 0.000 1.058 11 F CA -1.838 56.069 58.000 -0.155 0.000 0.944 11 F CB 2.726 41.725 39.000 -0.002 0.000 1.245 11 F HN -0.607 7.854 8.300 0.260 -0.005 0.477 12 H N 1.174 120.276 119.070 0.053 0.000 2.411 12 H HA -0.109 4.444 4.556 -0.005 0.000 0.386 12 H C -0.482 174.918 175.328 0.119 0.000 2.052 12 H CA 1.305 57.377 56.048 0.039 0.000 1.421 12 H CB 0.506 30.264 29.762 -0.006 0.000 1.571 12 H HN 0.036 7.904 8.280 -0.686 0.000 0.537 13 R N -1.929 118.719 120.500 0.247 0.000 2.538 13 R HA 0.157 4.618 4.340 0.202 0.000 0.292 13 R C -0.940 175.474 176.300 0.190 0.000 1.008 13 R CA -1.146 55.074 56.100 0.201 0.000 0.896 13 R CB 1.661 32.066 30.300 0.176 0.000 1.187 13 R HN 0.102 8.520 8.270 0.247 0.000 0.440 14 I N 3.660 124.336 120.570 0.178 0.000 3.076 14 I HA -0.275 3.976 4.170 0.134 0.000 0.287 14 I C -0.526 175.752 176.117 0.269 0.000 1.204 14 I CA 0.718 62.118 61.300 0.166 0.000 1.370 14 I CB -0.816 37.241 38.000 0.096 0.000 1.444 14 I HN 0.274 8.585 8.210 0.169 0.000 0.549 15 A N 7.871 130.832 122.820 0.234 0.000 2.260 15 A HA 0.093 4.577 4.320 0.274 0.000 0.308 15 A C -1.193 176.593 177.584 0.336 0.000 1.254 15 A CA -0.391 51.799 52.037 0.255 0.000 0.874 15 A CB 0.752 19.841 19.000 0.148 0.000 1.153 15 A HN -0.088 8.163 8.150 0.168 0.000 0.527 16 F N 1.331 121.304 119.950 0.039 0.000 2.668 16 F HA 0.333 4.872 4.527 0.020 0.000 0.309 16 F C -2.513 173.289 175.800 0.004 0.000 1.117 16 F CA -2.456 55.558 58.000 0.022 0.000 0.951 16 F CB 2.380 41.394 39.000 0.023 0.000 1.323 16 F HN -0.367 8.090 8.300 0.261 0.000 0.451 17 D N 0.329 120.600 120.400 -0.215 0.000 2.193 17 D HA 0.472 4.834 4.640 -0.463 0.000 0.249 17 D C -0.348 175.736 176.300 -0.359 0.000 1.034 17 D CA -0.965 52.829 54.000 -0.342 0.000 0.902 17 D CB 1.035 41.742 40.800 -0.155 0.000 1.182 17 D HN -0.105 8.291 8.370 0.044 0.000 0.436 18 A N -0.153 122.447 122.820 -0.367 0.000 2.456 18 A HA 0.069 4.346 4.320 -0.072 0.000 0.294 18 A C -2.855 174.652 177.584 -0.130 0.000 1.057 18 A CA 0.044 51.972 52.037 -0.182 0.000 0.623 18 A CB 2.346 21.269 19.000 -0.128 0.000 1.338 18 A HN -0.146 7.769 8.150 -0.391 0.000 0.464 19 D N -0.895 119.502 120.400 -0.005 0.000 2.198 19 D HA 0.315 4.944 4.640 -0.020 0.000 0.245 19 D C -1.084 175.307 176.300 0.152 0.000 1.079 19 D CA -0.688 53.333 54.000 0.034 0.000 0.854 19 D CB 1.775 42.587 40.800 0.019 0.000 1.148 19 D HN 0.044 8.443 8.370 0.049 0.000 0.456 20 S N 3.689 119.457 115.700 0.114 0.000 2.548 20 S HA 0.838 5.627 4.470 0.279 -0.151 0.286 20 S C -1.234 173.475 174.600 0.182 0.000 1.098 20 S CA -1.494 56.807 58.200 0.168 0.000 0.930 20 S CB 3.874 67.109 63.200 0.058 0.000 1.070 20 S HN 0.517 8.860 8.310 0.053 0.000 0.480 21 E N 1.005 121.347 120.200 0.237 0.000 2.272 21 E HA 0.670 5.233 4.350 0.179 -0.106 0.269 21 E C -1.993 174.692 176.600 0.142 0.000 0.877 21 E CA -1.324 55.194 56.400 0.197 0.000 0.755 21 E CB 4.101 33.932 29.700 0.220 0.000 1.192 21 E HN 0.490 9.004 8.360 0.256 0.000 0.422 22 I N 2.249 122.920 120.570 0.168 0.000 2.509 22 I HA 0.881 5.308 4.170 0.061 -0.220 0.293 22 I C -1.741 174.434 176.117 0.095 0.000 1.020 22 I CA -1.594 59.790 61.300 0.141 0.000 1.088 22 I CB 2.685 40.825 38.000 0.234 0.000 1.267 22 I HN 0.209 8.558 8.210 0.231 0.000 0.430 23 L N 4.422 125.652 121.223 0.011 0.000 2.376 23 L HA 0.632 4.977 4.340 -0.262 -0.163 0.275 23 L C -1.438 175.368 176.870 -0.106 0.000 0.987 23 L CA -1.029 53.739 54.840 -0.121 0.000 0.828 23 L CB 1.761 43.746 42.059 -0.123 0.000 1.249 23 L HN 0.991 9.118 8.230 0.021 0.116 0.409 24 Q N 3.675 123.352 119.800 -0.205 0.000 2.394 24 Q HA 0.327 4.526 4.340 -0.234 0.000 0.261 24 Q C -0.143 175.700 176.000 -0.263 0.000 1.023 24 Q CA -1.184 54.473 55.803 -0.243 0.000 0.720 24 Q CB 2.057 30.602 28.738 -0.322 0.000 1.241 24 Q HN 0.175 8.221 8.270 -0.373 0.000 0.483 25 G N 7.514 116.186 108.800 -0.212 0.000 2.527 25 G HA2 -0.400 3.475 3.960 -0.142 0.000 0.262 25 G HA3 -0.400 3.459 3.960 -0.170 0.000 0.262 25 G C -0.407 174.382 174.900 -0.184 0.000 1.153 25 G CA 1.017 46.012 45.100 -0.175 0.000 0.954 25 G HN 0.488 8.666 8.290 -0.187 0.000 0.552 26 E N 4.538 124.629 120.200 -0.183 0.000 2.465 26 E HA -0.022 4.226 4.350 -0.170 0.000 0.195 26 E C -0.742 175.693 176.600 -0.275 0.000 1.028 26 E CA -0.269 56.020 56.400 -0.185 0.000 0.899 26 E CB 0.229 29.852 29.700 -0.129 0.000 1.032 26 E HN 0.460 8.722 8.360 -0.163 0.000 0.468 27 R N 0.646 120.897 120.500 -0.416 0.000 2.445 27 R HA 0.271 4.251 4.340 -0.600 0.000 0.308 27 R C -1.657 173.949 176.300 -1.157 0.000 0.961 27 R CA -0.616 55.030 56.100 -0.757 0.000 0.862 27 R CB 1.991 31.828 30.300 -0.772 0.000 1.144 27 R HN -0.754 7.209 8.270 -0.373 0.083 0.447 28 R N 3.158 122.942 120.500 -1.192 0.000 2.750 28 R HA 0.712 4.729 4.340 -0.800 -0.158 0.281 28 R C -1.875 173.813 176.300 -1.020 0.000 0.972 28 R CA -1.554 53.998 56.100 -0.913 0.000 0.912 28 R CB 3.589 33.642 30.300 -0.411 0.000 1.187 28 R HN 0.208 7.886 8.270 -0.987 0.000 0.464 29 W N 0.208 121.503 121.300 -0.008 0.000 3.118 29 W HA 0.329 5.005 4.660 0.026 0.000 0.328 29 W C -2.471 174.083 176.519 0.059 0.000 1.239 29 W CA -1.182 56.185 57.345 0.037 0.000 1.176 29 W CB 4.560 34.071 29.460 0.085 0.000 1.433 29 W HN 0.454 8.602 8.180 -0.054 0.000 0.562 30 E N 0.624 120.999 120.200 0.291 0.000 2.191 30 E HA 0.113 4.821 4.350 0.145 -0.271 0.278 30 E C -0.654 176.053 176.600 0.179 0.000 0.972 30 E CA -0.812 55.692 56.400 0.172 0.000 0.804 30 E CB 0.777 30.531 29.700 0.091 0.000 1.110 30 E HN 0.069 8.620 8.360 0.318 0.000 0.394 31 V N -2.609 117.390 119.914 0.142 0.000 3.147 31 V HA 0.495 4.676 4.120 0.100 0.000 0.306 31 V C -2.104 174.021 176.094 0.052 0.000 1.209 31 V CA -2.641 59.726 62.300 0.111 0.000 1.023 31 V CB 3.542 35.453 31.823 0.147 0.000 1.059 31 V HN 0.900 9.273 8.190 0.129 -0.106 0.435 32 L N -2.286 118.948 121.223 0.018 0.000 2.289 32 L HA 0.502 4.793 4.340 -0.081 0.000 0.285 32 L C -1.716 175.090 176.870 -0.107 0.000 1.049 32 L CA -1.296 53.497 54.840 -0.079 0.000 0.804 32 L CB 0.779 42.754 42.059 -0.140 0.000 1.195 32 L HN -0.015 8.241 8.230 0.044 0.000 0.428 33 L N 1.883 123.001 121.223 -0.175 0.000 2.276 33 L HA 0.312 4.754 4.340 -0.024 -0.116 0.286 33 L C -0.940 175.745 176.870 -0.308 0.000 1.061 33 L CA -1.136 53.609 54.840 -0.159 0.000 0.807 33 L CB 2.104 44.064 42.059 -0.165 0.000 1.177 33 L HN -0.338 7.781 8.230 -0.185 0.000 0.429 34 H N 5.289 124.297 119.070 -0.104 0.000 2.520 34 H HA 0.123 4.609 4.556 -0.116 0.000 0.279 34 H C -0.407 174.878 175.328 -0.072 0.000 0.990 34 H CA 2.260 58.257 56.048 -0.085 0.000 1.288 34 H CB 1.818 31.566 29.762 -0.024 0.000 1.446 34 H HN -0.043 8.340 8.280 0.171 0.000 0.538 35 D N -6.413 114.033 120.400 0.076 0.000 2.742 35 D HA 0.059 4.767 4.640 0.112 0.000 0.262 35 D C -2.985 173.416 176.300 0.168 0.000 1.240 35 D CA -0.181 53.895 54.000 0.126 0.000 0.752 35 D CB 2.623 43.522 40.800 0.165 0.000 1.290 35 D HN -0.837 7.585 8.370 0.086 0.000 0.420 36 V N -1.246 118.817 119.914 0.248 0.000 3.206 36 V HA 0.467 4.789 4.120 0.180 -0.094 0.305 36 V C -3.019 173.194 176.094 0.199 0.000 1.257 36 V CA -2.155 60.278 62.300 0.222 0.000 1.057 36 V CB 4.405 36.389 31.823 0.269 0.000 1.075 36 V HN -0.030 8.344 8.190 0.307 0.000 0.443 37 S N 0.736 116.532 115.700 0.161 0.000 2.651 37 S HA 0.373 4.931 4.470 0.146 0.000 0.279 37 S C 0.618 175.293 174.600 0.126 0.000 1.148 37 S CA -2.776 55.513 58.200 0.148 0.000 0.837 37 S CB 1.629 64.926 63.200 0.161 0.000 1.138 37 S HN 0.345 8.742 8.310 0.145 0.000 0.478 38 L N 2.125 123.421 121.223 0.122 0.000 2.633 38 L HA -0.164 4.229 4.340 0.088 0.000 0.235 38 L C -0.579 176.395 176.870 0.174 0.000 1.163 38 L CA 1.740 56.647 54.840 0.113 0.000 0.859 38 L CB 0.058 42.169 42.059 0.086 0.000 0.973 38 L HN 0.670 8.972 8.230 0.120 0.000 0.451 39 H N -3.275 115.833 119.070 0.063 0.000 3.407 39 H HA 0.086 4.675 4.556 0.056 0.000 0.222 39 H C -1.518 173.862 175.328 0.088 0.000 1.357 39 H CA -0.500 55.586 56.048 0.064 0.000 1.145 39 H CB 0.087 29.881 29.762 0.052 0.000 2.622 39 H HN -0.497 7.794 8.280 0.190 0.103 0.556 40 G N -1.837 106.992 108.800 0.048 0.000 2.519 40 G HA2 0.351 4.437 3.960 0.039 0.000 0.292 40 G HA3 0.351 4.397 3.960 0.143 0.000 0.292 40 G C -3.635 171.332 174.900 0.111 0.000 1.507 40 G CA 0.859 46.010 45.100 0.084 0.000 0.806 40 G HN -0.659 7.667 8.290 0.060 0.000 0.523 41 I N -1.302 119.353 120.570 0.142 0.000 2.827 41 I HA 0.739 5.112 4.170 0.144 -0.117 0.298 41 I C -3.477 172.750 176.117 0.184 0.000 1.235 41 I CA -1.807 59.580 61.300 0.146 0.000 1.021 41 I CB 3.955 42.009 38.000 0.091 0.000 1.259 41 I HN 0.832 9.140 8.210 0.165 0.000 0.427 42 L N 4.103 125.422 121.223 0.160 0.000 2.365 42 L HA 0.863 5.421 4.340 0.095 -0.161 0.273 42 L C -1.641 175.304 176.870 0.125 0.000 1.000 42 L CA -1.917 53.008 54.840 0.141 0.000 0.819 42 L CB 3.364 45.532 42.059 0.182 0.000 1.284 42 L HN 0.293 8.609 8.230 0.143 0.000 0.418 43 V N -3.185 116.779 119.914 0.083 0.000 3.182 43 V HA 0.816 5.148 4.120 0.154 -0.119 0.308 43 V C -1.992 174.116 176.094 0.025 0.000 1.240 43 V CA -3.506 58.849 62.300 0.092 0.000 1.063 43 V CB 3.896 35.760 31.823 0.068 0.000 1.076 43 V HN 0.856 9.049 8.190 0.005 0.000 0.446 44 G N -2.572 106.267 108.800 0.064 0.000 2.389 44 G HA2 0.242 4.151 3.960 -0.085 0.000 0.317 44 G HA3 0.242 4.244 3.960 0.071 0.000 0.317 44 G C -1.947 172.873 174.900 -0.134 0.000 1.137 44 G CA -1.205 43.885 45.100 -0.016 0.000 0.870 44 G HN -0.298 8.053 8.290 0.103 0.000 0.496 45 Q N 2.945 122.606 119.800 -0.232 0.000 2.314 45 Q HA 0.167 4.169 4.340 -0.564 0.000 0.257 45 Q C -1.669 174.225 176.000 -0.177 0.000 0.975 45 Q CA -2.386 53.197 55.803 -0.366 0.000 0.933 45 Q CB 0.807 29.278 28.738 -0.445 0.000 1.195 45 Q HN -0.203 7.942 8.270 -0.208 0.000 0.426 46 P HA 0.277 4.696 4.420 -0.001 0.000 0.278 46 P C 0.127 177.418 177.300 -0.016 0.000 1.258 46 P CA -0.733 62.370 63.100 0.005 0.000 0.811 46 P CB 1.290 33.047 31.700 0.096 0.000 1.063 47 Q N 0.784 120.581 119.800 -0.005 0.000 2.079 47 Q HA -0.247 4.084 4.340 -0.016 0.000 0.200 47 Q C 0.624 176.610 176.000 -0.022 0.000 0.974 47 Q CA 2.765 58.563 55.803 -0.007 0.000 0.840 47 Q CB -0.770 27.974 28.738 0.010 0.000 0.898 47 Q HN 0.408 8.685 8.270 0.012 0.000 0.430 48 D N -3.561 116.816 120.400 -0.038 0.000 2.371 48 D HA -0.071 4.579 4.640 0.016 0.000 0.234 48 D C -0.194 175.783 176.300 -0.539 0.000 1.049 48 D CA -0.541 53.416 54.000 -0.071 0.000 0.907 48 D CB -0.592 40.316 40.800 0.180 0.000 0.891 48 D HN -0.282 8.091 8.370 0.004 0.000 0.531 49 W N 0.677 121.511 121.300 -0.775 0.000 1.270 49 W HA -0.236 3.188 4.660 -2.060 0.000 0.557 49 W C -1.507 174.579 176.519 -0.722 0.000 0.603 49 W CA -0.275 56.412 57.345 -1.096 0.000 2.481 49 W CB -1.699 27.416 29.460 -0.576 0.000 1.279 49 W HN -0.748 7.126 8.180 -0.146 0.219 0.174 50 N N 5.425 123.669 118.700 -0.760 0.000 3.034 50 N HA -0.028 4.658 4.740 -0.090 0.000 0.265 50 N C -1.554 173.908 175.510 -0.080 0.000 1.166 50 N CA -0.145 52.813 53.050 -0.153 0.000 1.081 50 N CB -0.301 38.270 38.487 0.141 0.000 1.378 50 N HN 0.416 8.135 8.380 -1.029 0.043 0.520 51 G N -0.310 108.349 108.800 -0.235 0.000 2.672 51 G HA2 0.130 4.130 3.960 0.066 0.000 0.292 51 G HA3 0.130 4.038 3.960 -0.088 0.000 0.292 51 G C -2.640 172.350 174.900 0.149 0.000 1.375 51 G CA -0.943 44.141 45.100 -0.026 0.000 0.890 51 G HN -0.853 7.247 8.290 -0.260 0.033 0.476 52 D N -0.131 120.353 120.400 0.140 0.000 2.396 52 D HA 0.373 5.124 4.640 0.184 0.000 0.225 52 D C 0.443 176.949 176.300 0.345 0.000 1.121 52 D CA -3.524 50.584 54.000 0.179 0.000 0.853 52 D CB 1.392 42.235 40.800 0.071 0.000 1.043 52 D HN -0.146 8.239 8.370 0.026 0.000 0.500 53 P HA -0.247 4.579 4.420 0.677 0.000 0.219 53 P C -0.277 177.245 177.300 0.369 0.000 1.144 53 P CA 1.817 65.191 63.100 0.457 0.000 0.806 53 P CB 0.407 32.245 31.700 0.230 0.000 0.771 54 Q N -6.771 113.166 119.800 0.228 0.000 2.311 54 Q HA -0.113 4.321 4.340 0.157 0.000 0.203 54 Q C 1.070 177.144 176.000 0.123 0.000 0.954 54 Q CA 0.485 56.380 55.803 0.154 0.000 0.885 54 Q CB -0.164 28.631 28.738 0.095 0.000 0.963 54 Q HN 0.239 8.688 8.270 0.198 -0.060 0.471 55 R N 0.325 120.862 120.500 0.062 0.000 2.457 55 R HA 0.395 4.716 4.340 -0.032 0.000 0.284 55 R C -1.882 174.285 176.300 -0.221 0.000 1.024 55 R CA -2.330 53.715 56.100 -0.091 0.000 1.025 55 R CB 0.066 30.254 30.300 -0.186 0.000 1.063 55 R HN 0.065 8.234 8.270 0.087 0.154 0.493 56 P HA -0.127 4.440 4.420 0.245 0.000 0.271 56 P C -1.625 175.447 177.300 -0.380 0.000 1.233 56 P CA -0.027 63.049 63.100 -0.040 0.000 0.789 56 P CB 0.572 32.284 31.700 0.019 0.000 0.951 57 F N -2.983 117.018 119.950 0.086 0.000 2.603 57 F HA 0.250 4.778 4.527 0.001 0.000 0.317 57 F C -1.228 174.533 175.800 -0.065 0.000 1.066 57 F CA -1.256 56.750 58.000 0.010 0.000 0.941 57 F CB 4.599 43.606 39.000 0.012 0.000 1.291 57 F HN 0.366 8.928 8.300 0.436 0.000 0.472 58 E N -0.421 119.825 120.200 0.076 0.000 2.222 58 E HA 0.474 4.807 4.350 -0.029 0.000 0.267 58 E C -1.955 174.619 176.600 -0.044 0.000 0.884 58 E CA -1.240 55.153 56.400 -0.013 0.000 0.764 58 E CB 4.484 34.168 29.700 -0.027 0.000 1.169 58 E HN 0.365 8.679 8.360 0.093 0.102 0.413 59 A N 4.162 126.928 122.820 -0.091 0.000 2.342 59 A HA 0.941 5.400 4.320 -0.057 -0.173 0.323 59 A C -1.951 175.575 177.584 -0.096 0.000 1.125 59 A CA -2.008 49.974 52.037 -0.092 0.000 0.785 59 A CB 3.618 22.536 19.000 -0.137 0.000 1.221 59 A HN 1.140 9.225 8.150 -0.108 0.000 0.463 60 R N 1.825 122.280 120.500 -0.076 0.000 2.480 60 R HA 0.924 5.309 4.340 -0.239 -0.188 0.306 60 R C -1.228 174.882 176.300 -0.316 0.000 0.958 60 R CA -1.898 54.078 56.100 -0.208 0.000 0.861 60 R CB 2.958 33.167 30.300 -0.151 0.000 1.171 60 R HN 0.857 9.122 8.270 -0.009 0.000 0.445 61 L N 1.769 122.722 121.223 -0.449 0.000 2.325 61 L HA 0.557 4.839 4.340 -0.097 0.000 0.278 61 L C -1.240 175.268 176.870 -0.602 0.000 1.023 61 L CA -1.359 53.292 54.840 -0.314 0.000 0.811 61 L CB 1.886 43.899 42.059 -0.075 0.000 1.249 61 L HN 0.449 8.437 8.230 -0.403 0.000 0.431 62 Y N -1.038 119.271 120.300 0.016 0.000 2.363 62 Y HA 0.468 5.167 4.550 -0.007 -0.154 0.325 62 Y C -1.163 174.763 175.900 0.044 0.000 0.984 62 Y CA -0.953 57.153 58.100 0.010 0.000 1.248 62 Y CB 0.296 38.755 38.460 -0.003 0.000 1.116 62 Y HN -0.046 8.384 8.280 0.250 0.000 0.470 63 L N 3.664 124.973 121.223 0.144 0.000 2.985 63 L HA 0.207 4.664 4.340 0.194 0.000 0.177 63 L C 0.820 177.756 176.870 0.109 0.000 1.387 63 L CA -0.141 54.789 54.840 0.149 0.000 0.982 63 L CB 1.498 43.634 42.059 0.128 0.000 1.376 63 L HN -0.566 7.703 8.230 0.065 0.000 0.603 64 G N -2.927 105.917 108.800 0.073 0.000 2.653 64 G HA2 0.083 4.081 3.960 0.063 0.000 0.265 64 G HA3 0.083 4.075 3.960 0.053 0.000 0.265 64 G C 0.536 175.472 174.900 0.061 0.000 1.237 64 G CA -0.490 44.646 45.100 0.061 0.000 0.946 64 G HN -0.372 7.950 8.290 0.054 0.000 0.522 65 L N -1.810 119.443 121.223 0.050 0.000 2.156 65 L HA -0.102 4.273 4.340 0.058 0.000 0.208 65 L C 0.592 177.488 176.870 0.043 0.000 1.095 65 L CA 1.341 56.210 54.840 0.048 0.000 0.770 65 L CB -0.128 41.952 42.059 0.035 0.000 0.914 65 L HN 0.059 8.317 8.230 0.045 0.000 0.439 66 D N -2.174 118.246 120.400 0.033 0.000 2.363 66 D HA 0.104 4.757 4.640 0.022 0.000 0.214 66 D C -1.034 175.258 176.300 -0.014 0.000 1.093 66 D CA -0.347 53.666 54.000 0.021 0.000 0.837 66 D CB -0.065 40.754 40.800 0.031 0.000 0.948 66 D HN -0.003 8.389 8.370 0.036 0.000 0.507 67 V N 2.988 122.882 119.914 -0.033 0.000 2.277 67 V HA 0.081 4.032 4.120 -0.281 0.000 0.269 67 V C -2.123 173.862 176.094 -0.183 0.000 1.036 67 V CA -0.716 61.486 62.300 -0.163 0.000 0.821 67 V CB -0.144 31.614 31.823 -0.108 0.000 1.052 67 V HN -0.917 7.073 8.190 0.007 0.204 0.462 68 L N 8.585 129.667 121.223 -0.235 0.000 2.298 68 L HA 0.671 4.941 4.340 -0.331 -0.129 0.284 68 L C -1.293 175.389 176.870 -0.312 0.000 1.013 68 L CA -1.023 53.661 54.840 -0.260 0.000 0.824 68 L CB 1.601 43.579 42.059 -0.135 0.000 1.221 68 L HN -0.183 7.898 8.230 -0.248 0.000 0.418 69 I N 7.578 127.937 120.570 -0.352 0.000 2.493 69 I HA 0.240 4.284 4.170 -0.209 0.000 0.298 69 I C -1.781 174.197 176.117 -0.232 0.000 0.998 69 I CA -0.950 60.200 61.300 -0.249 0.000 1.137 69 I CB 3.330 41.219 38.000 -0.185 0.000 1.310 69 I HN 0.560 8.503 8.210 -0.445 0.000 0.445 70 R N 6.462 126.871 120.500 -0.152 0.000 2.561 70 R HA 0.624 5.015 4.340 -0.160 -0.147 0.297 70 R C -1.903 174.309 176.300 -0.147 0.000 0.969 70 R CA -1.009 55.009 56.100 -0.138 0.000 0.879 70 R CB 3.725 33.969 30.300 -0.093 0.000 1.178 70 R HN 0.681 8.882 8.270 -0.116 0.000 0.445 71 M N 3.701 123.195 119.600 -0.177 0.000 2.501 71 M HA 0.429 4.699 4.480 -0.350 0.000 0.293 71 M C -2.464 173.674 176.300 -0.270 0.000 1.192 71 M CA -0.769 54.380 55.300 -0.252 0.000 0.886 71 M CB 4.900 37.398 32.600 -0.170 0.000 1.710 71 M HN 0.907 9.104 8.290 -0.155 0.000 0.457 72 E N 2.381 122.336 120.200 -0.408 0.000 2.134 72 E HA 0.409 4.685 4.350 -0.124 0.000 0.278 72 E C -1.617 174.926 176.600 -0.094 0.000 0.959 72 E CA -1.265 55.008 56.400 -0.211 0.000 0.783 72 E CB 2.642 32.257 29.700 -0.142 0.000 1.095 72 E HN 0.836 8.721 8.360 -0.615 0.106 0.399 73 I N 0.911 121.481 120.570 0.001 0.000 3.042 73 I HA 0.848 5.174 4.170 0.060 -0.120 0.310 73 I C -2.375 173.911 176.117 0.282 0.000 1.117 73 I CA -2.320 59.034 61.300 0.091 0.000 1.003 73 I CB 4.418 42.443 38.000 0.042 0.000 1.228 73 I HN 0.774 8.989 8.210 0.008 0.000 0.443 74 S N -0.461 115.454 115.700 0.359 0.000 2.566 74 S HA 0.435 5.275 4.470 0.617 0.000 0.298 74 S C -1.385 173.478 174.600 0.439 0.000 1.083 74 S CA -1.757 56.714 58.200 0.452 0.000 0.978 74 S CB 3.442 66.804 63.200 0.271 0.000 1.073 74 S HN 0.065 8.539 8.310 0.274 0.000 0.491 75 L N 3.038 124.457 121.223 0.327 0.000 2.477 75 L HA -0.201 3.545 4.340 -0.990 0.000 0.272 75 L C -0.437 176.311 176.870 -0.204 0.000 1.157 75 L CA 0.859 55.536 54.840 -0.272 0.000 0.889 75 L CB 0.289 42.223 42.059 -0.208 0.000 1.158 75 L HN 0.717 9.273 8.230 0.542 0.000 0.473 76 A N 7.184 129.770 122.820 -0.391 0.000 1.942 76 A HA 0.153 4.578 4.320 0.005 -0.101 0.209 76 A C -0.992 176.581 177.584 -0.018 0.000 1.214 76 A CA 0.558 52.530 52.037 -0.109 0.000 0.686 76 A CB 2.521 21.542 19.000 0.035 0.000 0.871 76 A HN 0.162 7.838 8.150 -0.790 0.000 0.460 77 W N -6.948 114.189 121.300 -0.271 0.000 2.986 77 W HA 0.158 4.713 4.660 -0.174 0.000 0.345 77 W C -3.235 173.105 176.519 -0.299 0.000 1.191 77 W CA -1.020 56.193 57.345 -0.221 0.000 1.170 77 W CB 0.961 30.330 29.460 -0.152 0.000 1.438 77 W HN -0.731 6.842 8.180 -1.012 0.000 0.567 78 A N 1.434 124.293 122.820 0.064 0.000 2.402 78 A HA 0.558 4.654 4.320 -0.571 -0.119 0.291 78 A C -1.924 175.800 177.584 0.234 0.000 1.051 78 A CA -0.179 51.781 52.037 -0.129 0.000 0.716 78 A CB 2.562 21.389 19.000 -0.289 0.000 1.223 78 A HN 0.182 8.487 8.150 0.258 0.000 0.425 79 R N 3.429 124.151 120.500 0.370 0.000 2.535 79 R HA 0.162 4.559 4.340 0.095 0.000 0.274 79 R C -0.642 175.726 176.300 0.114 0.000 1.090 79 R CA 0.092 56.318 56.100 0.210 0.000 0.930 79 R CB 3.031 33.419 30.300 0.147 0.000 1.223 79 R HN 0.139 8.661 8.270 0.420 0.000 0.441 80 D N 5.216 125.627 120.400 0.018 0.000 2.699 80 D HA -0.239 4.384 4.640 -0.027 0.000 0.239 80 D C 0.101 176.375 176.300 -0.042 0.000 1.136 80 D CA 0.855 54.845 54.000 -0.016 0.000 0.668 80 D CB -0.237 40.552 40.800 -0.018 0.000 1.060 80 D HN 0.727 9.101 8.370 0.006 0.000 0.429 81 G N -3.789 104.968 108.800 -0.072 0.000 2.347 81 G HA2 -0.433 3.447 3.960 -0.133 0.000 0.247 81 G HA3 -0.433 3.469 3.960 -0.096 0.000 0.247 81 G C -1.359 173.445 174.900 -0.159 0.000 1.037 81 G CA 0.153 45.184 45.100 -0.114 0.000 0.622 81 G HN -0.070 8.177 8.290 -0.072 0.000 0.521 82 L N 0.376 121.529 121.223 -0.118 0.000 2.421 82 L HA 0.354 4.670 4.340 -0.202 -0.097 0.263 82 L C -0.974 175.688 176.870 -0.346 0.000 1.122 82 L CA -0.768 53.975 54.840 -0.161 0.000 0.804 82 L CB 0.915 42.956 42.059 -0.030 0.000 1.150 82 L HN -0.800 7.292 8.230 -0.048 0.110 0.457 83 L N -2.469 118.428 121.223 -0.544 0.000 2.408 83 L HA 0.527 4.226 4.340 -1.238 -0.103 0.268 83 L C -0.841 175.297 176.870 -1.220 0.000 0.986 83 L CA -1.372 52.865 54.840 -1.005 0.000 0.820 83 L CB 3.470 45.066 42.059 -0.771 0.000 1.303 83 L HN 0.725 8.741 8.230 -0.357 0.000 0.411 84 G N 0.193 107.680 108.800 -2.189 0.000 2.410 84 G HA2 0.822 4.537 3.960 -0.578 0.000 0.330 84 G HA3 0.822 3.641 3.960 -1.902 0.000 0.330 84 G C -2.055 172.114 174.900 -1.218 0.000 1.142 84 G CA -1.705 42.518 45.100 -1.462 0.000 0.902 84 G HN 0.741 7.340 8.290 -2.819 0.000 0.491 85 F N -0.743 119.042 119.950 -0.276 0.000 2.596 85 F HA 0.634 5.217 4.527 -0.177 -0.162 0.311 85 F C -1.793 173.984 175.800 -0.038 0.000 1.116 85 F CA -1.003 56.904 58.000 -0.155 0.000 0.957 85 F CB 5.138 44.060 39.000 -0.130 0.000 1.250 85 F HN 0.474 8.768 8.300 -0.010 0.000 0.444 86 E N 1.806 122.108 120.200 0.170 0.000 2.156 86 E HA 0.421 4.832 4.350 0.103 0.000 0.279 86 E C -1.187 175.416 176.600 0.004 0.000 0.965 86 E CA -2.375 54.089 56.400 0.107 0.000 0.789 86 E CB 1.879 31.665 29.700 0.143 0.000 1.098 86 E HN 0.722 9.188 8.360 0.177 0.000 0.397 87 C N 7.029 126.179 119.300 -0.251 0.000 2.651 87 C HA -0.257 4.211 4.460 -0.191 -0.122 0.410 87 C C -0.086 174.678 174.990 -0.377 0.000 1.372 87 C CA 1.341 60.115 59.018 -0.408 0.000 1.707 87 C CB 0.948 28.318 27.740 -0.617 0.000 2.501 87 C HN 0.213 8.275 8.230 -0.281 0.000 0.598 88 Q N 6.491 126.244 119.800 -0.077 0.000 2.297 88 Q HA 0.014 4.439 4.340 0.141 0.000 0.203 88 Q C 0.146 176.243 176.000 0.161 0.000 0.931 88 Q CA 0.889 56.744 55.803 0.086 0.000 0.885 88 Q CB 1.426 30.238 28.738 0.123 0.000 0.991 88 Q HN 0.397 8.630 8.270 -0.062 0.000 0.498 89 H N -3.607 115.473 119.070 0.016 0.000 3.112 89 H HA 0.261 4.851 4.556 0.057 0.000 0.347 89 H C -2.824 172.510 175.328 0.009 0.000 1.188 89 H CA -0.239 55.828 56.048 0.031 0.000 1.240 89 H CB 2.971 32.752 29.762 0.032 0.000 1.920 89 H HN -0.464 7.780 8.280 -0.060 0.000 0.535 90 I N 3.838 124.401 120.570 -0.013 0.000 2.752 90 I HA 0.241 4.171 4.170 -0.400 0.000 0.295 90 I C -2.155 174.036 176.117 0.122 0.000 1.219 90 I CA -1.510 59.716 61.300 -0.123 0.000 1.030 90 I CB 3.738 41.696 38.000 -0.071 0.000 1.259 90 I HN 0.131 8.501 8.210 0.267 0.000 0.423 91 D N 6.379 126.832 120.400 0.089 0.000 2.472 91 D HA -0.070 4.673 4.640 0.172 0.000 0.237 91 D C 1.121 177.473 176.300 0.086 0.000 1.141 91 D CA 1.537 55.609 54.000 0.120 0.000 0.875 91 D CB 0.773 41.619 40.800 0.077 0.000 1.192 91 D HN -0.172 8.194 8.370 -0.007 0.000 0.450 92 L N 2.524 123.795 121.223 0.080 0.000 2.043 92 L HA -0.350 4.026 4.340 0.061 0.000 0.212 92 L C 1.337 178.243 176.870 0.059 0.000 1.075 92 L CA 3.855 58.731 54.840 0.060 0.000 0.752 92 L CB 0.081 42.167 42.059 0.045 0.000 0.891 92 L HN 0.223 8.503 8.230 0.083 0.000 0.432 93 D N -2.249 118.193 120.400 0.071 0.000 2.117 93 D HA -0.225 4.461 4.640 0.077 0.000 0.198 93 D C 2.218 178.621 176.300 0.172 0.000 0.982 93 D CA 3.182 57.245 54.000 0.105 0.000 0.828 93 D CB -0.601 40.266 40.800 0.113 0.000 0.967 93 D HN 0.026 8.430 8.370 0.066 0.006 0.464 94 S N 0.304 116.074 115.700 0.116 0.000 2.382 94 S HA -0.312 4.230 4.470 0.120 0.000 0.228 94 S C 1.916 176.574 174.600 0.097 0.000 1.027 94 S CA 4.277 62.534 58.200 0.094 0.000 0.991 94 S CB -0.148 63.059 63.200 0.012 0.000 0.823 94 S HN -0.106 8.177 8.310 0.080 0.075 0.469 95 I N 0.873 121.485 120.570 0.070 0.000 2.264 95 I HA -0.507 3.693 4.170 0.051 0.000 0.248 95 I C 1.585 177.726 176.117 0.040 0.000 1.111 95 I CA 4.530 65.862 61.300 0.054 0.000 1.382 95 I CB -0.199 37.831 38.000 0.050 0.000 1.060 95 I HN 0.392 8.550 8.210 0.068 0.093 0.418 96 S N -0.537 115.180 115.700 0.027 0.000 2.371 96 S HA -0.381 4.069 4.470 -0.034 0.000 0.224 96 S C 1.827 176.382 174.600 -0.075 0.000 1.029 96 S CA 3.810 61.985 58.200 -0.042 0.000 0.978 96 S CB -0.246 62.898 63.200 -0.093 0.000 0.833 96 S HN -0.710 7.519 8.310 0.047 0.109 0.466 97 H N 1.941 120.999 119.070 -0.020 0.000 2.421 97 H HA -0.229 4.308 4.556 -0.031 0.000 0.298 97 H C 2.547 177.849 175.328 -0.044 0.000 1.087 97 H CA 3.607 59.637 56.048 -0.031 0.000 1.330 97 H CB 0.101 29.844 29.762 -0.031 0.000 1.388 97 H HN -0.428 7.948 8.280 0.161 0.000 0.526 98 L N -1.413 119.860 121.223 0.082 0.000 2.141 98 L HA -0.253 4.089 4.340 0.003 0.000 0.209 98 L C 1.755 178.622 176.870 -0.005 0.000 1.094 98 L CA 2.056 56.912 54.840 0.027 0.000 0.763 98 L CB -1.362 40.721 42.059 0.040 0.000 0.908 98 L HN 0.038 8.232 8.230 0.102 0.097 0.437 99 R N -1.375 119.120 120.500 -0.008 0.000 2.075 99 R HA -0.363 3.969 4.340 -0.013 0.000 0.232 99 R C 2.522 178.797 176.300 -0.041 0.000 1.126 99 R CA 4.080 60.166 56.100 -0.023 0.000 0.963 99 R CB -0.396 29.887 30.300 -0.027 0.000 0.858 99 R HN -0.380 7.756 8.270 -0.001 0.134 0.435 100 R N -0.113 120.353 120.500 -0.058 0.000 2.091 100 R HA -0.318 3.984 4.340 -0.063 0.000 0.238 100 R C 2.517 178.777 176.300 -0.067 0.000 1.136 100 R CA 3.597 59.658 56.100 -0.065 0.000 0.959 100 R CB -0.355 29.896 30.300 -0.082 0.000 0.856 100 R HN 0.203 8.354 8.270 -0.062 0.082 0.437 101 L N -1.327 119.844 121.223 -0.086 0.000 2.083 101 L HA -0.221 4.017 4.340 -0.170 0.000 0.209 101 L C 2.483 179.277 176.870 -0.126 0.000 1.083 101 L CA 3.012 57.756 54.840 -0.160 0.000 0.752 101 L CB -1.106 40.791 42.059 -0.269 0.000 0.899 101 L HN -0.044 8.068 8.230 -0.064 0.079 0.433 102 V N 0.057 119.927 119.914 -0.074 0.000 2.358 102 V HA -0.487 3.613 4.120 -0.033 0.000 0.246 102 V C 2.481 178.559 176.094 -0.027 0.000 1.047 102 V CA 4.451 66.729 62.300 -0.036 0.000 1.035 102 V CB -0.472 31.345 31.823 -0.009 0.000 0.658 102 V HN -0.084 7.987 8.190 -0.063 0.081 0.452 103 E N 0.015 120.196 120.200 -0.031 0.000 2.051 103 E HA -0.281 4.061 4.350 -0.014 0.000 0.192 103 E C 2.844 179.429 176.600 -0.025 0.000 0.991 103 E CA 3.016 59.401 56.400 -0.024 0.000 0.799 103 E CB -0.440 29.244 29.700 -0.028 0.000 0.748 103 E HN -0.016 8.216 8.360 -0.038 0.105 0.449 104 L N -2.570 118.631 121.223 -0.037 0.000 2.093 104 L HA -0.379 3.947 4.340 -0.024 0.000 0.208 104 L C 2.024 178.876 176.870 -0.030 0.000 1.085 104 L CA 2.870 57.690 54.840 -0.034 0.000 0.755 104 L CB -0.207 41.825 42.059 -0.044 0.000 0.904 104 L HN -0.065 8.136 8.230 -0.048 0.000 0.435 105 N N -2.234 116.442 118.700 -0.040 0.000 2.331 105 N HA -0.291 4.435 4.740 -0.022 0.000 0.180 105 N C 1.973 177.480 175.510 -0.004 0.000 1.019 105 N CA 2.208 55.242 53.050 -0.026 0.000 0.881 105 N CB 0.021 38.485 38.487 -0.038 0.000 0.972 105 N HN -0.514 7.832 8.380 -0.056 0.000 0.435 106 L N -1.681 119.542 121.223 -0.001 0.000 2.046 106 L HA -0.349 4.004 4.340 0.023 0.000 0.208 106 L C 0.590 177.465 176.870 0.009 0.000 1.077 106 L CA 2.057 56.904 54.840 0.012 0.000 0.747 106 L CB 0.433 42.500 42.059 0.012 0.000 0.896 106 L HN -0.358 7.727 8.230 -0.010 0.139 0.432 107 G N -2.211 106.591 108.800 0.002 0.000 2.972 107 G HA2 -0.443 3.516 3.960 -0.000 0.000 0.265 107 G HA3 -0.443 3.520 3.960 0.005 0.000 0.265 107 G C -1.203 173.699 174.900 0.003 0.000 1.506 107 G CA -0.057 45.045 45.100 0.003 0.000 1.016 107 G HN -0.497 7.791 8.290 -0.003 0.000 0.563 108 D N 0.834 121.238 120.400 0.006 0.000 2.779 108 D HA 0.144 4.787 4.640 0.005 0.000 0.331 108 D C -1.585 174.720 176.300 0.010 0.000 1.331 108 D CA -0.726 53.278 54.000 0.006 0.000 0.866 108 D CB 1.933 42.735 40.800 0.004 0.000 1.409 108 D HN -0.224 8.151 8.370 0.008 0.000 0.486 109 E N -0.289 119.916 120.200 0.009 0.000 2.534 109 E HA -0.061 4.297 4.350 0.013 0.000 0.264 109 E C -1.141 175.466 176.600 0.012 0.000 0.981 109 E CA 1.502 57.908 56.400 0.011 0.000 0.948 109 E CB 0.621 30.326 29.700 0.008 0.000 0.934 109 E HN 0.179 8.543 8.360 0.007 0.000 0.459 110 E N 1.500 121.709 120.200 0.015 0.000 2.391 110 E HA 0.133 4.490 4.350 0.012 0.000 0.256 110 E C -1.399 175.211 176.600 0.016 0.000 0.975 110 E CA -0.828 55.581 56.400 0.015 0.000 0.881 110 E CB 1.243 30.953 29.700 0.017 0.000 1.728 110 E HN -0.085 8.285 8.360 0.017 0.000 0.446 111 L N -1.523 119.709 121.223 0.016 0.000 2.727 111 L HA 0.290 4.640 4.340 0.016 0.000 0.210 111 L C -0.045 176.836 176.870 0.019 0.000 1.934 111 L CA -0.596 54.253 54.840 0.016 0.000 2.874 111 L CB 0.310 42.376 42.059 0.012 0.000 2.806 111 L HN -0.079 8.160 8.230 0.014 0.000 0.676 112 L N -4.458 116.775 121.223 0.017 0.000 4.914 112 L HA -0.432 3.917 4.340 0.016 0.000 0.443 112 L C 0.628 177.512 176.870 0.024 0.000 1.095 112 L CA 1.002 55.854 54.840 0.019 0.000 0.975 112 L CB -0.749 41.322 42.059 0.020 0.000 1.914 112 L HN 0.027 8.266 8.230 0.014 0.000 0.837 113 E N -4.344 115.871 120.200 0.025 0.000 3.995 113 E HA -0.597 3.770 4.350 0.028 0.000 0.245 113 E C 1.608 178.231 176.600 0.038 0.000 1.300 113 E CA 2.972 59.389 56.400 0.028 0.000 2.077 113 E CB -1.102 28.611 29.700 0.022 0.000 1.830 113 E HN 0.418 8.651 8.360 0.022 0.140 0.271 114 R N 0.250 120.771 120.500 0.035 0.000 2.261 114 R HA -0.424 3.942 4.340 0.043 0.000 0.241 114 R C 2.268 178.607 176.300 0.064 0.000 1.113 114 R CA 2.707 58.833 56.100 0.043 0.000 0.908 114 R CB -0.963 29.357 30.300 0.034 0.000 0.938 114 R HN 0.071 8.359 8.270 0.028 -0.001 0.427 115 E N -1.731 118.506 120.200 0.062 0.000 2.164 115 E HA -0.383 4.024 4.350 0.095 0.000 0.206 115 E C 2.671 179.343 176.600 0.120 0.000 1.032 115 E CA 2.690 59.142 56.400 0.086 0.000 0.832 115 E CB -0.484 29.253 29.700 0.062 0.000 0.742 115 E HN -0.525 7.864 8.360 0.047 0.000 0.460 116 L N -1.779 119.497 121.223 0.088 0.000 2.056 116 L HA -0.248 4.150 4.340 0.096 0.000 0.207 116 L C 1.963 178.888 176.870 0.091 0.000 1.078 116 L CA 3.137 58.028 54.840 0.084 0.000 0.749 116 L CB -0.152 41.939 42.059 0.053 0.000 0.901 116 L HN 0.429 8.587 8.230 0.066 0.112 0.433 117 A N -0.790 122.078 122.820 0.081 0.000 2.067 117 A HA -0.219 4.137 4.320 0.060 0.000 0.219 117 A C 2.332 179.986 177.584 0.117 0.000 1.158 117 A CA 2.530 54.612 52.037 0.075 0.000 0.661 117 A CB -1.068 17.965 19.000 0.054 0.000 0.801 117 A HN -0.206 7.894 8.150 0.071 0.092 0.452 118 L N -1.965 119.360 121.223 0.171 0.000 2.129 118 L HA -0.421 4.037 4.340 0.196 0.000 0.212 118 L C 2.186 179.305 176.870 0.414 0.000 1.087 118 L CA 2.663 57.666 54.840 0.272 0.000 0.757 118 L CB -0.647 41.583 42.059 0.285 0.000 0.896 118 L HN 0.282 8.457 8.230 0.152 0.146 0.434 119 L N -3.120 118.271 121.223 0.279 0.000 2.261 119 L HA -0.365 3.859 4.340 -0.193 0.000 0.216 119 L C 2.427 179.311 176.870 0.024 0.000 1.114 119 L CA 2.171 57.032 54.840 0.036 0.000 0.777 119 L CB -1.274 40.766 42.059 -0.032 0.000 0.910 119 L HN -0.743 7.596 8.230 0.228 0.028 0.440 120 V N -1.404 118.553 119.914 0.071 0.000 2.332 120 V HA -0.349 3.819 4.120 0.003 -0.047 0.248 120 V C 1.244 177.374 176.094 0.060 0.000 1.055 120 V CA 2.930 65.254 62.300 0.041 0.000 1.038 120 V CB -0.414 31.436 31.823 0.045 0.000 0.651 120 V HN 0.415 8.487 8.190 0.099 0.177 0.450 121 S N -3.423 112.349 115.700 0.119 0.000 2.507 121 S HA -0.188 4.332 4.470 0.085 0.000 0.235 121 S C 0.435 175.115 174.600 0.134 0.000 0.988 121 S CA 1.908 60.184 58.200 0.127 0.000 0.944 121 S CB 0.371 63.667 63.200 0.159 0.000 0.762 121 S HN -0.422 7.890 8.310 0.158 0.092 0.526 122 A N 0.756 123.641 122.820 0.109 0.000 2.284 122 A HA 0.259 4.639 4.320 0.100 0.000 0.219 122 A C -0.301 177.332 177.584 0.081 0.000 2.353 122 A CA 0.071 52.147 52.037 0.064 0.000 1.164 122 A CB 1.008 19.948 19.000 -0.099 0.000 1.293 122 A HN -0.421 7.591 8.150 0.086 0.189 0.586 123 H N -0.700 118.304 119.070 -0.110 0.000 3.889 123 H HA 0.188 4.713 4.556 -0.052 0.000 0.351 123 H C -1.638 173.647 175.328 -0.072 0.000 1.657 123 H CA -0.606 55.392 56.048 -0.082 0.000 1.319 123 H CB 3.502 33.206 29.762 -0.096 0.000 1.314 123 H HN -0.307 7.952 8.280 -0.036 0.000 0.771 124 D N 0.476 120.544 120.400 -0.554 0.000 2.781 124 D HA -0.293 4.094 4.640 -0.422 0.000 0.221 124 D C -1.501 174.671 176.300 -0.212 0.000 1.224 124 D CA 1.324 55.129 54.000 -0.327 0.000 0.625 124 D CB -1.524 39.217 40.800 -0.099 0.000 0.987 124 D HN 0.238 7.798 8.370 -1.351 0.000 0.402 125 D N 0.000 120.253 120.400 -0.246 0.000 6.856 125 D HA 0.000 4.564 4.640 -0.126 0.000 0.175 125 D CA 0.000 53.923 54.000 -0.129 0.000 0.868 125 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 125 D HN 0.000 8.134 8.370 -0.387 0.004 0.683